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 3a2n_1_B DATA FIRST_RESID 10 DATA SEQUENCE RRAPVLGSSM AYRETGAQDA PVVLFLHGNP TSSHIWRNIL PLVSPVAHCI DATA SEQUENCE APDLIGFGQS GKPDIAYRFF DHVRYLDAFI EQRGVTSAYL VAQDWGTALA DATA SEQUENCE FHLAARRPDF VRGLAFMEFI RPMPTWQDFH HTEVAEEQDH AEAARAVFRK DATA SEQUENCE FRTPGEGEAM ILEANAFVER VLPGGIVRKL GDEEMAPYRT PFPTPESRRP DATA SEQUENCE VLAFPRELPI AGEPADVYEA LQSAHAALAA SSYPKLLFTG EPGALVSPEF DATA SEQUENCE AERFAASLTR CALIRLGAGL HYLQEDHADA IGRSVAGWIA GIEAVRPQ 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 R HA 0.000 nan 4.340 nan 0.000 0.208 10 R C 0.000 176.123 176.300 -0.294 0.000 0.893 10 R CA 0.000 55.832 56.100 -0.447 0.000 0.921 10 R CB 0.000 29.860 30.300 -0.733 0.000 0.687 11 R N 0.480 120.973 120.500 -0.012 0.000 2.621 11 R HA 0.771 5.112 4.340 0.001 0.000 0.284 11 R C -1.890 174.647 176.300 0.395 0.000 0.998 11 R CA -0.440 55.800 56.100 0.232 0.000 0.895 11 R CB 2.330 32.710 30.300 0.133 0.000 1.195 11 R HN 0.701 nan 8.270 nan 0.000 0.450 12 A N 4.957 128.063 122.820 0.476 0.000 2.355 12 A HA 0.638 4.959 4.320 0.001 0.000 0.317 12 A C -2.604 175.129 177.584 0.249 0.000 1.094 12 A CA -1.935 50.308 52.037 0.345 0.000 0.764 12 A CB 1.440 20.624 19.000 0.306 0.000 1.230 12 A HN 0.558 nan 8.150 nan 0.000 0.448 13 P HA 0.350 nan 4.420 nan 0.000 0.276 13 P C -0.813 176.563 177.300 0.127 0.000 1.235 13 P CA 0.048 63.227 63.100 0.131 0.000 0.772 13 P CB 1.171 32.921 31.700 0.084 0.000 0.871 14 V N 5.558 125.561 119.914 0.148 0.000 2.569 14 V HA 0.142 4.263 4.120 0.001 0.000 0.301 14 V C 0.871 176.989 176.094 0.040 0.000 1.044 14 V CA -0.791 61.578 62.300 0.115 0.000 0.874 14 V CB 1.308 33.276 31.823 0.242 0.000 1.002 14 V HN 0.483 nan 8.190 nan 0.000 0.424 15 L N 4.854 126.027 121.223 -0.084 0.000 3.742 15 L HA -0.292 4.049 4.340 0.001 0.000 0.431 15 L C 1.456 178.311 176.870 -0.025 0.000 1.220 15 L CA 0.932 55.680 54.840 -0.154 0.000 0.863 15 L CB -1.628 40.136 42.059 -0.492 0.000 1.751 15 L HN 1.235 nan 8.230 nan 0.000 0.922 16 G N -2.153 106.661 108.800 0.024 0.000 2.199 16 G HA2 -0.321 3.640 3.960 0.001 0.000 0.254 16 G HA3 -0.321 3.640 3.960 0.001 0.000 0.254 16 G C 0.338 175.291 174.900 0.089 0.000 0.982 16 G CA 0.651 45.780 45.100 0.048 0.000 0.632 16 G HN 0.649 nan 8.290 nan 0.000 0.529 17 S N -1.009 114.778 115.700 0.145 0.000 3.012 17 S HA 0.890 5.360 4.470 0.001 0.000 0.254 17 S C 0.208 174.911 174.600 0.172 0.000 1.030 17 S CA 1.046 59.345 58.200 0.165 0.000 1.053 17 S CB 1.462 64.791 63.200 0.216 0.000 1.286 17 S HN 1.849 nan 8.310 nan 0.000 0.633 18 S N -0.052 115.761 115.700 0.187 0.000 2.556 18 S HA 0.702 5.172 4.470 0.001 0.000 0.271 18 S C -1.308 173.428 174.600 0.228 0.000 1.135 18 S CA -0.843 57.478 58.200 0.202 0.000 0.858 18 S CB 1.171 64.466 63.200 0.160 0.000 1.114 18 S HN 0.612 nan 8.310 nan 0.000 0.468 19 M N 2.358 122.127 119.600 0.283 0.000 2.311 19 M HA 0.653 5.134 4.480 0.001 0.000 0.325 19 M C 0.057 176.543 176.300 0.311 0.000 1.061 19 M CA -0.574 54.880 55.300 0.256 0.000 0.957 19 M CB 2.131 34.852 32.600 0.201 0.000 1.646 19 M HN 0.990 nan 8.290 nan 0.000 0.434 20 A N 3.115 126.070 122.820 0.226 0.000 2.351 20 A HA 0.678 4.999 4.320 0.001 0.000 0.257 20 A C -1.173 176.601 177.584 0.316 0.000 1.087 20 A CA -0.068 52.103 52.037 0.223 0.000 0.798 20 A CB 0.219 19.287 19.000 0.112 0.000 1.033 20 A HN 0.857 nan 8.150 nan 0.000 0.488 21 Y N -1.241 119.141 120.300 0.136 0.000 2.558 21 Y HA 0.682 5.233 4.550 0.001 0.000 0.333 21 Y C -0.602 175.391 175.900 0.156 0.000 1.125 21 Y CA -1.243 56.947 58.100 0.151 0.000 1.039 21 Y CB 1.077 39.698 38.460 0.268 0.000 1.331 21 Y HN 0.653 nan 8.280 nan 0.000 0.456 22 R N 2.202 122.838 120.500 0.227 0.000 2.428 22 R HA 0.487 4.828 4.340 0.001 0.000 0.294 22 R C -1.077 175.365 176.300 0.238 0.000 1.000 22 R CA -0.825 55.351 56.100 0.127 0.000 0.960 22 R CB 1.874 32.238 30.300 0.106 0.000 1.076 22 R HN 0.867 nan 8.270 nan 0.000 0.475 23 E N 1.368 121.674 120.200 0.176 0.000 2.290 23 E HA 0.295 4.646 4.350 0.001 0.000 0.274 23 E C -1.677 175.035 176.600 0.185 0.000 0.889 23 E CA -0.441 56.127 56.400 0.280 0.000 0.760 23 E CB 2.387 32.318 29.700 0.385 0.000 1.206 23 E HN 0.480 nan 8.360 nan 0.000 0.419 24 T N 2.168 116.849 114.554 0.212 0.000 2.889 24 T HA 0.721 5.072 4.350 0.001 0.000 0.315 24 T C -0.757 174.039 174.700 0.159 0.000 1.291 24 T CA 0.536 62.718 62.100 0.136 0.000 1.028 24 T CB 1.332 70.249 68.868 0.081 0.000 1.235 24 T HN 1.024 nan 8.240 nan 0.000 0.491 25 G N 1.260 110.111 108.800 0.086 0.000 2.587 25 G HA2 0.470 4.431 3.960 0.001 0.000 0.686 25 G HA3 0.470 4.431 3.960 0.001 0.000 0.686 25 G C -0.145 174.746 174.900 -0.015 0.000 1.236 25 G CA -0.209 44.934 45.100 0.071 0.000 0.820 25 G HN 1.467 nan 8.290 nan 0.000 0.645 26 A N 0.128 122.942 122.820 -0.010 0.000 2.520 26 A HA 0.540 4.861 4.320 0.001 0.000 0.245 26 A C 1.216 178.732 177.584 -0.114 0.000 1.072 26 A CA 1.067 53.074 52.037 -0.051 0.000 0.761 26 A CB 0.305 19.299 19.000 -0.011 0.000 1.004 26 A HN 0.817 nan 8.150 nan 0.000 0.499 27 Q N 0.535 120.220 119.800 -0.191 0.000 2.403 27 Q HA -0.051 4.289 4.340 0.001 0.000 0.203 27 Q C 0.239 176.213 176.000 -0.044 0.000 0.932 27 Q CA 0.693 56.331 55.803 -0.275 0.000 0.945 27 Q CB 0.247 28.770 28.738 -0.358 0.000 1.045 27 Q HN 0.946 nan 8.270 nan 0.000 0.511 28 D N -0.705 119.686 120.400 -0.015 0.000 2.340 28 D HA 0.082 4.723 4.640 0.001 0.000 0.217 28 D C 0.224 176.546 176.300 0.037 0.000 1.081 28 D CA -0.124 53.885 54.000 0.016 0.000 0.842 28 D CB 0.148 40.950 40.800 0.004 0.000 0.934 28 D HN 0.050 nan 8.370 nan 0.000 0.511 29 A N 1.425 124.283 122.820 0.063 0.000 2.264 29 A HA 0.587 4.908 4.320 0.001 0.000 0.304 29 A C -2.297 175.351 177.584 0.106 0.000 1.100 29 A CA -1.322 50.762 52.037 0.079 0.000 0.839 29 A CB 0.224 19.279 19.000 0.092 0.000 1.121 29 A HN 0.051 nan 8.150 nan 0.000 0.496 30 P HA 0.201 nan 4.420 nan 0.000 0.269 30 P C -0.502 176.870 177.300 0.119 0.000 1.209 30 P CA 0.012 63.172 63.100 0.099 0.000 0.776 30 P CB 0.465 32.285 31.700 0.200 0.000 0.876 31 V N 2.909 122.842 119.914 0.032 0.000 2.649 31 V HA 0.164 4.285 4.120 0.001 0.000 0.292 31 V C 0.553 176.664 176.094 0.028 0.000 1.055 31 V CA -0.244 62.036 62.300 -0.033 0.000 1.023 31 V CB 1.463 33.186 31.823 -0.167 0.000 0.992 31 V HN 0.266 nan 8.190 nan 0.000 0.480 32 V N 6.073 125.999 119.914 0.021 0.000 2.444 32 V HA 0.447 4.568 4.120 0.001 0.000 0.294 32 V C -0.288 175.733 176.094 -0.122 0.000 1.022 32 V CA -0.509 61.756 62.300 -0.058 0.000 0.850 32 V CB 1.670 33.398 31.823 -0.158 0.000 0.992 32 V HN 0.614 nan 8.190 nan 0.000 0.426 33 L N 5.095 126.219 121.223 -0.165 0.000 2.282 33 L HA 0.573 4.914 4.340 0.001 0.000 0.288 33 L C -0.986 175.702 176.870 -0.302 0.000 1.033 33 L CA -0.187 54.609 54.840 -0.074 0.000 0.807 33 L CB 1.231 43.327 42.059 0.062 0.000 1.209 33 L HN 0.491 nan 8.230 nan 0.000 0.423 34 F N 4.504 124.313 119.950 -0.235 0.000 2.411 34 F HA 0.467 4.995 4.527 0.001 0.000 0.352 34 F C -0.105 175.540 175.800 -0.258 0.000 1.123 34 F CA -0.476 57.145 58.000 -0.631 0.000 1.044 34 F CB 1.210 39.452 39.000 -1.263 0.000 1.135 34 F HN 0.174 nan 8.300 nan 0.000 0.461 35 L N 4.727 126.013 121.223 0.106 0.000 2.316 35 L HA 0.381 4.722 4.340 0.001 0.000 0.280 35 L C -0.160 177.040 176.870 0.550 0.000 1.006 35 L CA -0.953 54.045 54.840 0.264 0.000 0.836 35 L CB 0.968 43.085 42.059 0.096 0.000 1.221 35 L HN 0.696 nan 8.230 nan 0.000 0.418 36 H N 1.272 120.683 119.070 0.569 0.000 2.509 36 H HA 0.801 5.358 4.556 0.001 0.000 0.360 36 H C 0.242 175.638 175.328 0.113 0.000 1.398 36 H CA -0.097 56.157 56.048 0.343 0.000 1.429 36 H CB 1.139 31.032 29.762 0.219 0.000 1.611 36 H HN 0.496 nan 8.280 nan 0.000 0.606 37 G N -0.572 108.340 108.800 0.185 0.000 3.264 37 G HA2 0.168 4.129 3.960 0.001 0.000 0.168 37 G HA3 0.168 4.129 3.960 0.001 0.000 0.168 37 G C -0.850 174.088 174.900 0.064 0.000 1.145 37 G CA -0.976 44.118 45.100 -0.011 0.000 0.855 37 G HN 0.743 nan 8.290 nan 0.000 0.629 38 N N 1.447 120.180 118.700 0.054 0.000 2.455 38 N HA 0.489 5.230 4.740 0.001 0.000 0.280 38 N C -2.345 173.358 175.510 0.323 0.000 1.055 38 N CA -1.965 51.153 53.050 0.114 0.000 0.961 38 N CB 1.990 40.468 38.487 -0.014 0.000 1.121 38 N HN 0.070 nan 8.380 nan 0.000 0.476 39 P HA 0.192 nan 4.420 nan 0.000 0.223 39 P C -0.580 176.989 177.300 0.449 0.000 1.878 39 P CA -0.285 62.991 63.100 0.294 0.000 1.038 39 P CB -0.011 31.720 31.700 0.051 0.000 1.774 40 T N -2.217 112.554 114.554 0.362 0.000 2.855 40 T HA 0.771 5.121 4.350 0.001 0.000 0.275 40 T C 0.389 175.048 174.700 -0.068 0.000 1.022 40 T CA -0.434 61.832 62.100 0.277 0.000 0.977 40 T CB 0.934 69.921 68.868 0.199 0.000 1.559 40 T HN 0.261 nan 8.240 nan 0.000 0.600 41 S N -1.073 114.407 115.700 -0.366 0.000 2.800 41 S HA 0.377 4.848 4.470 0.001 0.000 0.293 41 S C 1.221 175.627 174.600 -0.323 0.000 1.209 41 S CA 0.025 57.742 58.200 -0.804 0.000 0.884 41 S CB 0.527 63.599 63.200 -0.214 0.000 1.244 41 S HN 1.284 nan 8.310 nan 0.000 0.540 42 S N -0.012 115.701 115.700 0.022 0.000 2.469 42 S HA -0.172 4.299 4.470 0.001 0.000 0.238 42 S C 1.557 176.247 174.600 0.151 0.000 0.998 42 S CA 1.733 60.105 58.200 0.288 0.000 0.957 42 S CB -1.125 62.247 63.200 0.287 0.000 0.764 42 S HN 0.898 nan 8.310 nan 0.000 0.514 43 H N 1.734 120.744 119.070 -0.099 0.000 2.394 43 H HA -0.012 4.545 4.556 0.002 0.000 0.297 43 H C 1.679 176.882 175.328 -0.208 0.000 1.113 43 H CA 1.903 57.825 56.048 -0.209 0.000 1.277 43 H CB -0.486 29.021 29.762 -0.425 0.000 1.370 43 H HN 0.525 nan 8.280 nan 0.000 0.506 44 I N -0.717 119.699 120.570 -0.257 0.000 2.676 44 I HA -0.193 3.978 4.170 0.001 0.000 0.259 44 I C 0.872 176.725 176.117 -0.440 0.000 1.194 44 I CA 0.801 61.886 61.300 -0.359 0.000 1.473 44 I CB -0.076 37.725 38.000 -0.332 0.000 1.096 44 I HN 0.360 nan 8.210 nan 0.000 0.443 45 W N 1.269 122.516 121.300 -0.089 0.000 3.290 45 W HA 0.113 4.774 4.660 0.001 0.000 0.287 45 W C 2.372 178.762 176.519 -0.215 0.000 1.288 45 W CA -0.349 56.901 57.345 -0.158 0.000 1.725 45 W CB -0.120 29.192 29.460 -0.246 0.000 1.103 45 W HN 0.065 nan 8.180 nan 0.000 0.670 46 R N 0.801 121.261 120.500 -0.066 0.000 2.127 46 R HA -0.150 4.191 4.340 0.001 0.000 0.238 46 R C 0.789 177.050 176.300 -0.065 0.000 1.134 46 R CA 1.924 57.974 56.100 -0.083 0.000 0.975 46 R CB -1.021 29.185 30.300 -0.156 0.000 0.865 46 R HN 0.266 nan 8.270 nan 0.000 0.447 47 N N -0.190 118.470 118.700 -0.067 0.000 2.336 47 N HA 0.192 4.933 4.740 0.001 0.000 0.189 47 N C 1.182 176.690 175.510 -0.004 0.000 1.113 47 N CA 0.094 53.121 53.050 -0.039 0.000 0.858 47 N CB 0.366 38.823 38.487 -0.049 0.000 0.970 47 N HN 0.237 nan 8.380 nan 0.000 0.471 48 I N -0.127 120.450 120.570 0.012 0.000 3.039 48 I HA -0.034 4.137 4.170 0.001 0.000 0.270 48 I C 1.682 177.778 176.117 -0.036 0.000 1.150 48 I CA 0.212 61.538 61.300 0.044 0.000 1.448 48 I CB 0.084 38.190 38.000 0.178 0.000 1.197 48 I HN 0.053 nan 8.210 nan 0.000 0.450 49 L N 1.477 122.599 121.223 -0.169 0.000 2.010 49 L HA -0.223 4.118 4.340 0.001 0.000 0.219 49 L C -0.435 176.411 176.870 -0.039 0.000 1.077 49 L CA 2.051 56.770 54.840 -0.201 0.000 0.773 49 L CB -2.233 39.709 42.059 -0.196 0.000 0.892 49 L HN 0.227 nan 8.230 nan 0.000 0.436 50 P HA -0.123 nan 4.420 nan 0.000 0.222 50 P C 1.720 179.039 177.300 0.032 0.000 1.147 50 P CA 1.207 64.314 63.100 0.012 0.000 0.790 50 P CB 0.067 31.771 31.700 0.007 0.000 0.780 51 L N -2.037 119.211 121.223 0.042 0.000 2.341 51 L HA 0.003 4.344 4.340 0.001 0.000 0.214 51 L C 1.854 178.777 176.870 0.088 0.000 1.115 51 L CA 0.678 55.556 54.840 0.063 0.000 0.820 51 L CB -0.299 41.801 42.059 0.069 0.000 0.944 51 L HN -0.142 nan 8.230 nan 0.000 0.452 52 V N -2.453 117.527 119.914 0.110 0.000 3.263 52 V HA -0.032 4.089 4.120 0.001 0.000 0.248 52 V C 2.399 178.571 176.094 0.130 0.000 1.145 52 V CA 0.929 63.322 62.300 0.154 0.000 1.107 52 V CB 0.731 32.732 31.823 0.297 0.000 0.797 52 V HN 0.293 nan 8.190 nan 0.000 0.467 53 S N 1.089 116.854 115.700 0.108 0.000 2.389 53 S HA -0.177 4.294 4.470 0.001 0.000 0.231 53 S C -0.018 174.628 174.600 0.077 0.000 1.052 53 S CA 2.426 60.684 58.200 0.096 0.000 1.053 53 S CB -0.983 62.257 63.200 0.068 0.000 0.886 53 S HN 0.503 nan 8.310 nan 0.000 0.456 54 P HA -0.004 nan 4.420 nan 0.000 0.222 54 P C 1.170 178.496 177.300 0.044 0.000 1.147 54 P CA 1.031 64.158 63.100 0.046 0.000 0.790 54 P CB -0.049 31.675 31.700 0.041 0.000 0.780 55 V N -6.274 113.670 119.914 0.050 0.000 3.556 55 V HA 0.690 4.811 4.120 0.001 0.000 0.287 55 V C 0.460 176.579 176.094 0.041 0.000 1.422 55 V CA 0.223 62.542 62.300 0.032 0.000 1.038 55 V CB -0.213 31.615 31.823 0.009 0.000 0.850 55 V HN -0.021 nan 8.190 nan 0.000 0.437 56 A N -0.490 122.378 122.820 0.080 0.000 2.572 56 A HA 0.608 4.929 4.320 0.001 0.000 0.295 56 A C -0.907 176.795 177.584 0.197 0.000 1.072 56 A CA -0.570 51.538 52.037 0.119 0.000 0.691 56 A CB 0.839 19.896 19.000 0.095 0.000 1.291 56 A HN 0.561 nan 8.150 nan 0.000 0.404 57 H N 1.083 120.206 119.070 0.088 0.000 3.089 57 H HA 0.312 4.868 4.556 0.001 0.000 0.262 57 H C -0.587 174.832 175.328 0.151 0.000 1.160 57 H CA -0.419 55.690 56.048 0.103 0.000 1.482 57 H CB -0.018 29.791 29.762 0.078 0.000 1.511 57 H HN 0.648 nan 8.280 nan 0.000 0.483 58 C N 7.437 126.960 119.300 0.372 0.000 2.499 58 C HA 0.311 4.772 4.460 0.001 0.000 0.386 58 C C 0.459 175.632 174.990 0.306 0.000 1.293 58 C CA -0.529 58.699 59.018 0.350 0.000 1.884 58 C CB -1.066 26.867 27.740 0.323 0.000 2.509 58 C HN 0.716 nan 8.230 nan 0.000 0.566 59 I N 3.378 124.115 120.570 0.279 0.000 2.439 59 I HA 0.482 4.653 4.170 0.001 0.000 0.285 59 I C 0.151 176.478 176.117 0.350 0.000 1.021 59 I CA -0.055 61.425 61.300 0.299 0.000 1.091 59 I CB 1.207 39.309 38.000 0.170 0.000 1.242 59 I HN 0.706 nan 8.210 nan 0.000 0.439 60 A N 8.892 131.914 122.820 0.336 0.000 2.536 60 A HA 0.683 5.004 4.320 0.001 0.000 0.329 60 A C -2.679 175.073 177.584 0.280 0.000 1.321 60 A CA -1.481 50.724 52.037 0.280 0.000 0.804 60 A CB 0.255 19.373 19.000 0.197 0.000 1.126 60 A HN 0.329 nan 8.150 nan 0.000 0.480 61 P HA 0.285 nan 4.420 nan 0.000 0.277 61 P C -1.078 176.326 177.300 0.173 0.000 1.240 61 P CA -0.160 62.909 63.100 -0.051 0.000 0.798 61 P CB 1.169 32.437 31.700 -0.720 0.000 0.979 62 D N 1.885 122.394 120.400 0.181 0.000 2.295 62 D HA 0.251 4.892 4.640 0.001 0.000 0.248 62 D C 0.625 177.121 176.300 0.326 0.000 1.154 62 D CA -0.185 54.020 54.000 0.342 0.000 0.857 62 D CB 0.433 41.370 40.800 0.229 0.000 1.117 62 D HN 0.246 nan 8.370 nan 0.000 0.468 63 L N 1.910 123.410 121.223 0.463 0.000 2.516 63 L HA -0.029 4.312 4.340 0.001 0.000 0.288 63 L C 0.968 178.125 176.870 0.480 0.000 1.246 63 L CA -0.449 54.574 54.840 0.305 0.000 0.844 63 L CB 0.170 42.244 42.059 0.024 0.000 1.106 63 L HN 0.323 nan 8.230 nan 0.000 0.509 64 I N 2.274 123.078 120.570 0.390 0.000 2.826 64 I HA 0.076 4.247 4.170 0.001 0.000 0.295 64 I C 1.147 177.533 176.117 0.448 0.000 1.213 64 I CA 1.609 63.042 61.300 0.221 0.000 1.436 64 I CB 0.333 38.140 38.000 -0.321 0.000 1.348 64 I HN 0.769 nan 8.210 nan 0.000 0.570 65 G N 5.017 113.978 108.800 0.267 0.000 2.205 65 G HA2 -0.289 3.672 3.960 0.001 0.000 0.261 65 G HA3 -0.289 3.672 3.960 0.001 0.000 0.261 65 G C 0.196 174.959 174.900 -0.228 0.000 0.980 65 G CA 0.200 45.286 45.100 -0.023 0.000 0.632 65 G HN 0.514 nan 8.290 nan 0.000 0.533 66 F N 0.091 120.122 119.950 0.134 0.000 2.523 66 F HA 0.611 5.139 4.527 0.002 0.000 0.329 66 F C 1.485 177.262 175.800 -0.038 0.000 1.061 66 F CA 0.362 58.435 58.000 0.121 0.000 0.967 66 F CB 1.474 40.695 39.000 0.369 0.000 1.218 66 F HN 0.720 nan 8.300 nan 0.000 0.480 67 G N 1.440 110.238 108.800 -0.004 0.000 2.611 67 G HA2 -0.334 3.627 3.960 0.001 0.000 0.301 67 G HA3 -0.334 3.627 3.960 0.001 0.000 0.301 67 G C 0.412 175.247 174.900 -0.109 0.000 1.233 67 G CA 0.533 45.588 45.100 -0.074 0.000 0.993 67 G HN 0.660 nan 8.290 nan 0.000 0.553 68 Q N 0.484 120.262 119.800 -0.035 0.000 2.220 68 Q HA 0.406 4.747 4.340 0.001 0.000 0.205 68 Q C 1.111 177.123 176.000 0.021 0.000 0.865 68 Q CA 0.186 55.971 55.803 -0.031 0.000 0.960 68 Q CB 0.542 29.266 28.738 -0.023 0.000 1.097 68 Q HN 0.385 nan 8.270 nan 0.000 0.493 69 S N 0.300 116.037 115.700 0.061 0.000 2.608 69 S HA 0.298 4.768 4.470 0.001 0.000 0.261 69 S C 0.673 175.313 174.600 0.067 0.000 1.314 69 S CA -0.361 57.900 58.200 0.101 0.000 0.992 69 S CB 0.572 63.868 63.200 0.159 0.000 0.935 69 S HN 0.459 nan 8.310 nan 0.000 0.564 70 G N 0.216 109.070 108.800 0.089 0.000 2.664 70 G HA2 0.248 4.209 3.960 0.001 0.000 0.242 70 G HA3 0.248 4.209 3.960 0.001 0.000 0.242 70 G C -0.672 174.265 174.900 0.061 0.000 1.225 70 G CA -0.361 44.781 45.100 0.070 0.000 0.849 70 G HN 0.598 nan 8.290 nan 0.000 0.581 71 K N 2.020 122.453 120.400 0.055 0.000 2.800 71 K HA 0.220 4.540 4.320 0.001 0.000 0.185 71 K C -2.174 174.492 176.600 0.109 0.000 1.082 71 K CA -1.075 55.266 56.287 0.090 0.000 0.978 71 K CB 1.445 33.958 32.500 0.020 0.000 1.364 71 K HN 0.418 nan 8.250 nan 0.000 0.592 72 P HA 0.013 nan 4.420 nan 0.000 0.272 72 P C -0.518 176.770 177.300 -0.020 0.000 1.240 72 P CA -0.267 62.836 63.100 0.004 0.000 0.791 72 P CB 0.716 32.387 31.700 -0.047 0.000 0.978 73 D N 1.154 121.538 120.400 -0.026 0.000 2.508 73 D HA 0.241 4.881 4.640 0.001 0.000 0.224 73 D C 0.094 176.329 176.300 -0.108 0.000 1.171 73 D CA -0.198 53.786 54.000 -0.027 0.000 1.006 73 D CB -1.177 39.619 40.800 -0.006 0.000 1.073 73 D HN 0.337 nan 8.370 nan 0.000 0.513 74 I N -2.181 118.238 120.570 -0.252 0.000 3.264 74 I HA 0.679 4.850 4.170 0.001 0.000 0.315 74 I C 0.720 176.625 176.117 -0.354 0.000 1.154 74 I CA -1.328 59.755 61.300 -0.362 0.000 0.962 74 I CB 1.559 39.229 38.000 -0.550 0.000 1.265 74 I HN -0.085 nan 8.210 nan 0.000 0.463 75 A N 0.913 123.578 122.820 -0.258 0.000 2.067 75 A HA 0.122 4.443 4.320 0.001 0.000 0.217 75 A C 0.694 178.259 177.584 -0.032 0.000 1.156 75 A CA 0.542 52.523 52.037 -0.093 0.000 0.683 75 A CB -0.858 18.112 19.000 -0.051 0.000 0.808 75 A HN 0.865 nan 8.150 nan 0.000 0.455 76 Y N -0.860 119.302 120.300 -0.230 0.000 3.589 76 Y HA -0.239 4.312 4.550 0.001 0.000 0.218 76 Y C 0.828 176.518 175.900 -0.351 0.000 1.234 76 Y CA 0.566 58.440 58.100 -0.378 0.000 1.576 76 Y CB -2.169 36.100 38.460 -0.319 0.000 1.487 76 Y HN 0.410 nan 8.280 nan 0.000 0.616 77 R N -0.300 120.118 120.500 -0.136 0.000 2.649 77 R HA 0.197 4.538 4.340 0.001 0.000 0.270 77 R C 1.454 177.742 176.300 -0.020 0.000 1.105 77 R CA -0.119 55.961 56.100 -0.035 0.000 1.193 77 R CB 0.069 30.417 30.300 0.081 0.000 1.120 77 R HN 0.223 nan 8.270 nan 0.000 0.561 78 F N 1.025 120.915 119.950 -0.100 0.000 2.120 78 F HA -0.241 4.287 4.527 0.001 0.000 0.300 78 F C 1.399 177.119 175.800 -0.134 0.000 1.095 78 F CA 1.642 59.569 58.000 -0.122 0.000 1.249 78 F CB -0.163 38.699 39.000 -0.230 0.000 0.995 78 F HN 0.410 nan 8.300 nan 0.000 0.480 79 F N 0.649 120.549 119.950 -0.083 0.000 2.407 79 F HA -0.096 4.432 4.527 0.002 0.000 0.299 79 F C 2.248 177.968 175.800 -0.134 0.000 1.097 79 F CA 1.033 58.926 58.000 -0.178 0.000 1.422 79 F CB -0.731 38.261 39.000 -0.013 0.000 1.067 79 F HN -0.009 nan 8.300 nan 0.000 0.539 80 D N -0.697 119.703 120.400 0.000 0.000 2.084 80 D HA -0.174 4.467 4.640 0.001 0.000 0.194 80 D C 2.190 178.457 176.300 -0.054 0.000 0.990 80 D CA 1.368 55.334 54.000 -0.057 0.000 0.826 80 D CB -0.543 40.099 40.800 -0.265 0.000 0.971 80 D HN 0.306 nan 8.370 nan 0.000 0.453 81 H N 0.598 119.630 119.070 -0.064 0.000 2.353 81 H HA -0.082 4.475 4.556 0.002 0.000 0.298 81 H C 2.462 177.752 175.328 -0.063 0.000 1.103 81 H CA 0.661 56.685 56.048 -0.040 0.000 1.293 81 H CB -0.407 29.327 29.762 -0.047 0.000 1.372 81 H HN 0.014 nan 8.280 nan 0.000 0.501 82 V N 1.183 121.011 119.914 -0.143 0.000 2.287 82 V HA -0.284 3.837 4.120 0.001 0.000 0.248 82 V C 2.618 178.732 176.094 0.033 0.000 1.053 82 V CA 1.939 64.176 62.300 -0.105 0.000 1.027 82 V CB -0.400 31.326 31.823 -0.163 0.000 0.646 82 V HN 0.356 nan 8.190 nan 0.000 0.447 83 R N -1.573 118.961 120.500 0.056 0.000 2.075 83 R HA -0.142 4.199 4.340 0.001 0.000 0.232 83 R C 2.327 178.613 176.300 -0.022 0.000 1.126 83 R CA 1.788 57.897 56.100 0.014 0.000 0.963 83 R CB -0.432 29.859 30.300 -0.014 0.000 0.858 83 R HN 0.512 nan 8.270 nan 0.000 0.435 84 Y N 0.417 120.717 120.300 0.000 0.000 2.200 84 Y HA -0.182 4.368 4.550 0.001 0.000 0.290 84 Y C 2.152 178.108 175.900 0.093 0.000 1.137 84 Y CA 1.042 59.168 58.100 0.042 0.000 1.163 84 Y CB -0.284 38.199 38.460 0.037 0.000 0.988 84 Y HN 0.022 nan 8.280 nan 0.000 0.518 85 L N 0.096 121.450 121.223 0.218 0.000 2.093 85 L HA -0.178 4.163 4.340 0.001 0.000 0.208 85 L C 1.644 178.592 176.870 0.131 0.000 1.085 85 L CA 1.854 56.797 54.840 0.172 0.000 0.755 85 L CB -0.747 41.378 42.059 0.109 0.000 0.904 85 L HN 0.054 nan 8.230 nan 0.000 0.435 86 D N -0.006 120.421 120.400 0.045 0.000 2.104 86 D HA -0.167 4.474 4.640 0.001 0.000 0.194 86 D C 2.204 178.494 176.300 -0.016 0.000 0.994 86 D CA 1.631 55.613 54.000 -0.029 0.000 0.830 86 D CB -0.212 40.558 40.800 -0.050 0.000 0.959 86 D HN 0.494 nan 8.370 nan 0.000 0.452 87 A N 0.040 122.859 122.820 -0.002 0.000 1.930 87 A HA -0.134 4.187 4.320 0.001 0.000 0.217 87 A C 2.098 179.702 177.584 0.033 0.000 1.175 87 A CA 0.873 52.895 52.037 -0.025 0.000 0.627 87 A CB -0.923 18.020 19.000 -0.097 0.000 0.815 87 A HN 0.263 nan 8.150 nan 0.000 0.443 88 F N 0.832 120.768 119.950 -0.024 0.000 2.069 88 F HA -0.192 4.336 4.527 0.001 0.000 0.298 88 F C 1.959 177.726 175.800 -0.056 0.000 1.113 88 F CA 1.904 59.892 58.000 -0.020 0.000 1.214 88 F CB -0.295 38.717 39.000 0.019 0.000 0.978 88 F HN 0.183 nan 8.300 nan 0.000 0.474 89 I N 0.228 120.785 120.570 -0.022 0.000 2.208 89 I HA -0.286 3.885 4.170 0.001 0.000 0.245 89 I C 2.360 178.380 176.117 -0.162 0.000 1.097 89 I CA 1.361 62.593 61.300 -0.113 0.000 1.363 89 I CB -0.536 37.439 38.000 -0.042 0.000 1.051 89 I HN 0.176 nan 8.210 nan 0.000 0.413 90 E N 0.325 120.452 120.200 -0.123 0.000 2.072 90 E HA -0.241 4.110 4.350 0.001 0.000 0.191 90 E C 2.064 178.586 176.600 -0.130 0.000 0.985 90 E CA 0.975 57.314 56.400 -0.102 0.000 0.801 90 E CB -0.408 29.245 29.700 -0.078 0.000 0.750 90 E HN 0.449 nan 8.360 nan 0.000 0.452 91 Q N 0.584 120.281 119.800 -0.172 0.000 2.124 91 Q HA -0.115 4.226 4.340 0.001 0.000 0.202 91 Q C 1.690 177.554 176.000 -0.228 0.000 0.977 91 Q CA 0.964 56.666 55.803 -0.169 0.000 0.850 91 Q CB 0.123 28.774 28.738 -0.145 0.000 0.901 91 Q HN 0.035 nan 8.270 nan 0.000 0.429 92 R N -0.763 119.499 120.500 -0.397 0.000 2.307 92 R HA 0.040 4.381 4.340 0.001 0.000 0.199 92 R C 1.238 177.426 176.300 -0.188 0.000 1.000 92 R CA 0.741 56.611 56.100 -0.384 0.000 1.023 92 R CB -0.656 29.234 30.300 -0.683 0.000 0.908 92 R HN 0.438 nan 8.270 nan 0.000 0.473 93 G N 0.710 109.427 108.800 -0.138 0.000 2.160 93 G HA2 -0.258 3.702 3.960 0.001 0.000 0.251 93 G HA3 -0.258 3.702 3.960 0.001 0.000 0.251 93 G C 0.050 174.928 174.900 -0.036 0.000 1.008 93 G CA 0.356 45.418 45.100 -0.064 0.000 0.724 93 G HN 0.168 nan 8.290 nan 0.000 0.514 94 V N 1.328 121.222 119.914 -0.034 0.000 2.455 94 V HA 0.426 4.546 4.120 0.001 0.000 0.273 94 V C 1.713 177.892 176.094 0.141 0.000 1.045 94 V CA 0.927 63.240 62.300 0.022 0.000 0.976 94 V CB 1.017 32.867 31.823 0.045 0.000 0.993 94 V HN 0.706 nan 8.190 nan 0.000 0.475 95 T N -0.011 114.563 114.554 0.033 0.000 3.037 95 T HA 0.186 4.536 4.350 0.001 0.000 0.251 95 T C 0.589 175.218 174.700 -0.119 0.000 1.079 95 T CA 0.474 62.607 62.100 0.055 0.000 1.067 95 T CB 0.239 69.107 68.868 -0.000 0.000 0.948 95 T HN 0.803 nan 8.240 nan 0.000 0.496 96 S N -0.267 115.138 115.700 -0.491 0.000 2.547 96 S HA 0.804 5.275 4.470 0.001 0.000 0.270 96 S C -1.338 172.671 174.600 -0.986 0.000 1.150 96 S CA -0.529 57.077 58.200 -0.990 0.000 0.850 96 S CB 1.575 64.453 63.200 -0.536 0.000 1.118 96 S HN 1.097 nan 8.310 nan 0.000 0.461 97 A N 0.952 123.078 122.820 -1.156 0.000 2.604 97 A HA 0.726 5.047 4.320 0.001 0.000 0.295 97 A C -1.812 175.442 177.584 -0.549 0.000 1.067 97 A CA -0.848 50.793 52.037 -0.660 0.000 0.683 97 A CB 0.598 19.330 19.000 -0.447 0.000 1.281 97 A HN 0.805 nan 8.150 nan 0.000 0.407 98 Y N 0.307 120.455 120.300 -0.253 0.000 2.336 98 Y HA 0.529 5.080 4.550 0.002 0.000 0.331 98 Y C 0.357 176.175 175.900 -0.136 0.000 1.211 98 Y CA 0.315 58.320 58.100 -0.158 0.000 1.346 98 Y CB 0.770 39.160 38.460 -0.115 0.000 1.271 98 Y HN 0.488 nan 8.280 nan 0.000 0.538 99 L N 3.077 124.362 121.223 0.102 0.000 2.341 99 L HA 0.678 5.018 4.340 0.001 0.000 0.278 99 L C -1.162 175.706 176.870 -0.003 0.000 1.005 99 L CA -0.992 53.851 54.840 0.006 0.000 0.818 99 L CB 1.644 43.723 42.059 0.033 0.000 1.259 99 L HN 0.285 nan 8.230 nan 0.000 0.418 100 V N 2.069 121.845 119.914 -0.228 0.000 2.531 100 V HA 0.893 5.014 4.120 0.001 0.000 0.301 100 V C -0.277 175.747 176.094 -0.116 0.000 1.034 100 V CA -0.409 61.759 62.300 -0.221 0.000 0.865 100 V CB 1.620 33.077 31.823 -0.610 0.000 0.995 100 V HN 0.891 nan 8.190 nan 0.000 0.424 101 A N 4.060 126.990 122.820 0.183 0.000 2.574 101 A HA 0.863 5.184 4.320 0.001 0.000 0.297 101 A C -1.304 176.506 177.584 0.377 0.000 1.062 101 A CA -0.538 51.674 52.037 0.292 0.000 0.686 101 A CB 2.373 21.426 19.000 0.088 0.000 1.285 101 A HN 0.660 nan 8.150 nan 0.000 0.403 102 Q N 1.439 121.447 119.800 0.346 0.000 2.421 102 Q HA 0.518 4.859 4.340 0.001 0.000 0.280 102 Q C -0.283 175.746 176.000 0.049 0.000 1.085 102 Q CA 0.404 56.303 55.803 0.160 0.000 0.807 102 Q CB 2.223 30.997 28.738 0.060 0.000 1.405 102 Q HN 1.077 nan 8.270 nan 0.000 0.419 103 D N 1.038 121.422 120.400 -0.026 0.000 3.639 103 D HA -0.291 4.350 4.640 0.001 0.000 0.162 103 D C 0.082 176.270 176.300 -0.185 0.000 1.054 103 D CA 2.274 56.237 54.000 -0.063 0.000 1.085 103 D CB -1.153 39.668 40.800 0.036 0.000 0.547 103 D HN 0.712 nan 8.370 nan 0.000 0.595 104 W N 0.378 121.542 121.300 -0.226 0.000 2.421 104 W HA 0.113 4.774 4.660 0.002 0.000 0.270 104 W C 2.454 178.850 176.519 -0.204 0.000 1.233 104 W CA 0.919 58.056 57.345 -0.347 0.000 1.226 104 W CB -0.566 28.309 29.460 -0.975 0.000 1.121 104 W HN 0.440 nan 8.180 nan 0.000 0.579 105 G N -0.052 108.757 108.800 0.016 0.000 2.442 105 G HA2 -0.345 3.616 3.960 0.001 0.000 0.219 105 G HA3 -0.345 3.616 3.960 0.001 0.000 0.219 105 G C 1.494 176.361 174.900 -0.056 0.000 1.141 105 G CA 1.869 46.983 45.100 0.023 0.000 0.763 105 G HN 0.328 nan 8.290 nan 0.000 0.554 106 T N -0.839 113.616 114.554 -0.166 0.000 2.821 106 T HA 0.214 4.565 4.350 0.001 0.000 0.267 106 T C 2.571 176.779 174.700 -0.820 0.000 1.046 106 T CA 1.646 63.400 62.100 -0.578 0.000 1.139 106 T CB -0.349 68.225 68.868 -0.490 0.000 0.871 106 T HN 0.331 nan 8.240 nan 0.000 0.454 107 A N 1.873 124.522 122.820 -0.286 0.000 1.877 107 A HA 0.151 4.472 4.320 0.001 0.000 0.216 107 A C 2.455 180.219 177.584 0.301 0.000 1.186 107 A CA 1.434 53.475 52.037 0.007 0.000 0.620 107 A CB -0.964 18.057 19.000 0.034 0.000 0.822 107 A HN 0.536 nan 8.150 nan 0.000 0.443 108 L N -0.707 120.733 121.223 0.361 0.000 2.017 108 L HA -0.211 4.130 4.340 0.001 0.000 0.208 108 L C 3.125 180.087 176.870 0.153 0.000 1.073 108 L CA 1.148 56.169 54.840 0.301 0.000 0.745 108 L CB -0.644 41.514 42.059 0.164 0.000 0.894 108 L HN 0.436 nan 8.230 nan 0.000 0.432 109 A N 0.175 122.987 122.820 -0.014 0.000 1.883 109 A HA -0.223 4.098 4.320 0.001 0.000 0.217 109 A C 2.036 179.644 177.584 0.039 0.000 1.186 109 A CA 1.735 53.737 52.037 -0.057 0.000 0.624 109 A CB -0.828 18.069 19.000 -0.172 0.000 0.822 109 A HN 0.295 nan 8.150 nan 0.000 0.444 110 F N -0.570 119.389 119.950 0.015 0.000 2.134 110 F HA -0.119 4.408 4.527 0.001 0.000 0.299 110 F C 2.276 178.121 175.800 0.076 0.000 1.097 110 F CA 1.423 59.395 58.000 -0.046 0.000 1.264 110 F CB -1.436 37.461 39.000 -0.172 0.000 1.001 110 F HN 0.496 nan 8.300 nan 0.000 0.479 111 H N -0.156 119.075 119.070 0.269 0.000 2.357 111 H HA -0.121 4.436 4.556 0.001 0.000 0.301 111 H C 2.102 177.519 175.328 0.150 0.000 1.082 111 H CA 1.489 57.686 56.048 0.249 0.000 1.342 111 H CB -0.431 29.567 29.762 0.393 0.000 1.389 111 H HN 0.133 nan 8.280 nan 0.000 0.511 112 L N 0.371 121.625 121.223 0.052 0.000 2.017 112 L HA -0.045 4.296 4.340 0.001 0.000 0.208 112 L C 2.413 179.243 176.870 -0.068 0.000 1.073 112 L CA 2.063 56.852 54.840 -0.085 0.000 0.745 112 L CB -1.301 40.710 42.059 -0.079 0.000 0.894 112 L HN 0.349 nan 8.230 nan 0.000 0.432 113 A N -0.584 122.244 122.820 0.013 0.000 1.933 113 A HA -0.067 4.254 4.320 0.001 0.000 0.218 113 A C 2.434 180.056 177.584 0.064 0.000 1.175 113 A CA 1.668 53.721 52.037 0.028 0.000 0.628 113 A CB -1.101 17.941 19.000 0.069 0.000 0.814 113 A HN 0.582 nan 8.150 nan 0.000 0.444 114 A N -0.366 122.487 122.820 0.054 0.000 1.969 114 A HA -0.122 4.199 4.320 0.001 0.000 0.218 114 A C 2.262 179.840 177.584 -0.010 0.000 1.169 114 A CA 1.504 53.565 52.037 0.040 0.000 0.635 114 A CB -0.324 18.718 19.000 0.070 0.000 0.810 114 A HN 0.560 nan 8.150 nan 0.000 0.445 115 R N -1.621 118.829 120.500 -0.084 0.000 2.156 115 R HA 0.183 4.524 4.340 0.001 0.000 0.207 115 R C 0.446 176.711 176.300 -0.059 0.000 1.040 115 R CA 0.566 56.609 56.100 -0.096 0.000 1.013 115 R CB 0.193 30.378 30.300 -0.191 0.000 0.931 115 R HN 0.220 nan 8.270 nan 0.000 0.465 116 R N 0.673 121.140 120.500 -0.055 0.000 2.738 116 R HA 0.177 4.518 4.340 0.001 0.000 0.280 116 R C -2.136 174.183 176.300 0.031 0.000 1.456 116 R CA -1.164 54.922 56.100 -0.023 0.000 1.612 116 R CB 1.361 31.609 30.300 -0.086 0.000 1.286 116 R HN 0.065 nan 8.270 nan 0.000 0.660 117 P HA -0.134 nan 4.420 nan 0.000 0.221 117 P C 0.066 177.386 177.300 0.032 0.000 1.150 117 P CA 1.072 64.207 63.100 0.059 0.000 0.800 117 P CB 0.368 32.138 31.700 0.118 0.000 0.787 118 D N -0.672 119.750 120.400 0.038 0.000 2.309 118 D HA -0.156 4.485 4.640 0.001 0.000 0.212 118 D C 1.645 177.945 176.300 0.001 0.000 0.968 118 D CA 0.658 54.666 54.000 0.012 0.000 0.882 118 D CB -0.987 39.823 40.800 0.016 0.000 0.918 118 D HN 0.244 nan 8.370 nan 0.000 0.503 119 F N 1.429 121.304 119.950 -0.125 0.000 2.367 119 F HA -0.017 4.511 4.527 0.002 0.000 0.298 119 F C 0.699 176.368 175.800 -0.218 0.000 1.094 119 F CA 0.359 58.271 58.000 -0.148 0.000 1.409 119 F CB 0.403 39.329 39.000 -0.123 0.000 1.064 119 F HN -0.330 nan 8.300 nan 0.000 0.528 120 V N 3.115 122.925 119.914 -0.173 0.000 2.372 120 V HA 0.146 4.267 4.120 0.001 0.000 0.261 120 V C 0.953 176.773 176.094 -0.457 0.000 1.055 120 V CA -0.131 61.947 62.300 -0.370 0.000 0.930 120 V CB 0.800 32.253 31.823 -0.618 0.000 1.031 120 V HN 0.245 nan 8.190 nan 0.000 0.479 121 R N 3.113 123.250 120.500 -0.604 0.000 2.153 121 R HA 0.308 4.649 4.340 0.001 0.000 0.218 121 R C 0.945 176.906 176.300 -0.566 0.000 1.072 121 R CA 0.772 56.415 56.100 -0.762 0.000 0.990 121 R CB 0.292 29.720 30.300 -1.453 0.000 0.889 121 R HN 0.821 nan 8.270 nan 0.000 0.452 122 G N 0.124 108.736 108.800 -0.314 0.000 2.387 122 G HA2 0.374 4.335 3.960 0.001 0.000 0.294 122 G HA3 0.374 4.335 3.960 0.001 0.000 0.294 122 G C -2.433 172.734 174.900 0.446 0.000 1.509 122 G CA -0.861 44.359 45.100 0.201 0.000 0.806 122 G HN -0.003 nan 8.290 nan 0.000 0.546 123 L N 0.828 122.490 121.223 0.731 0.000 2.404 123 L HA 0.886 5.227 4.340 0.001 0.000 0.272 123 L C -0.040 177.155 176.870 0.540 0.000 0.980 123 L CA -0.605 54.559 54.840 0.540 0.000 0.836 123 L CB 1.515 43.809 42.059 0.392 0.000 1.238 123 L HN 1.313 nan 8.230 nan 0.000 0.408 124 A N 5.490 128.510 122.820 0.333 0.000 2.271 124 A HA 0.818 5.139 4.320 0.001 0.000 0.317 124 A C -0.944 176.891 177.584 0.418 0.000 1.245 124 A CA -0.375 51.737 52.037 0.125 0.000 0.857 124 A CB 0.120 19.054 19.000 -0.111 0.000 1.175 124 A HN 0.809 nan 8.150 nan 0.000 0.512 125 F N 0.626 120.698 119.950 0.204 0.000 2.664 125 F HA 0.890 5.418 4.527 0.002 0.000 0.317 125 F C -0.763 175.254 175.800 0.362 0.000 1.108 125 F CA -1.318 56.838 58.000 0.260 0.000 0.957 125 F CB 1.770 40.905 39.000 0.225 0.000 1.365 125 F HN 0.687 nan 8.300 nan 0.000 0.475 126 M N 0.157 120.005 119.600 0.413 0.000 2.523 126 M HA 0.405 4.886 4.480 0.001 0.000 0.287 126 M C -1.352 175.086 176.300 0.229 0.000 1.160 126 M CA -0.653 54.807 55.300 0.267 0.000 0.902 126 M CB 2.215 34.927 32.600 0.186 0.000 1.752 126 M HN 0.782 nan 8.290 nan 0.000 0.504 127 E N 1.942 122.192 120.200 0.084 0.000 2.210 127 E HA -0.180 4.171 4.350 0.001 0.000 0.201 127 E C -1.378 175.220 176.600 -0.003 0.000 1.339 127 E CA 1.189 57.547 56.400 -0.071 0.000 0.699 127 E CB -1.681 27.919 29.700 -0.167 0.000 1.126 127 E HN 0.601 nan 8.360 nan 0.000 0.355 128 F N -1.606 118.397 119.950 0.088 0.000 2.408 128 F HA 0.669 5.197 4.527 0.001 0.000 0.325 128 F C 0.744 176.551 175.800 0.013 0.000 1.082 128 F CA -1.445 56.629 58.000 0.123 0.000 1.032 128 F CB 0.680 39.963 39.000 0.471 0.000 1.259 128 F HN -0.068 nan 8.300 nan 0.000 0.503 129 I N 2.482 123.168 120.570 0.194 0.000 2.396 129 I HA 0.441 4.612 4.170 0.001 0.000 0.292 129 I C -0.136 176.138 176.117 0.262 0.000 0.999 129 I CA -0.699 60.572 61.300 -0.050 0.000 1.310 129 I CB 1.261 38.968 38.000 -0.489 0.000 1.404 129 I HN 0.784 nan 8.210 nan 0.000 0.496 130 R N 5.108 125.589 120.500 -0.032 0.000 2.808 130 R HA 0.652 4.993 4.340 0.001 0.000 0.272 130 R C -3.061 173.037 176.300 -0.337 0.000 0.995 130 R CA -2.185 53.762 56.100 -0.255 0.000 0.917 130 R CB 0.913 30.996 30.300 -0.361 0.000 1.217 130 R HN 0.129 nan 8.270 nan 0.000 0.471 131 P HA 0.001 nan 4.420 nan 0.000 0.262 131 P C -0.921 176.185 177.300 -0.324 0.000 1.182 131 P CA 0.442 63.182 63.100 -0.601 0.000 0.761 131 P CB 0.434 31.612 31.700 -0.869 0.000 0.795 132 M N 6.504 126.007 119.600 -0.163 0.000 2.027 132 M HA 0.262 4.742 4.480 0.001 0.000 0.329 132 M C -1.722 174.616 176.300 0.063 0.000 0.971 132 M CA -1.953 53.299 55.300 -0.081 0.000 0.933 132 M CB 2.111 34.628 32.600 -0.138 0.000 1.392 132 M HN 0.180 nan 8.290 nan 0.000 0.394 133 P HA -0.134 nan 4.420 nan 0.000 0.216 133 P C 0.349 177.659 177.300 0.018 0.000 1.153 133 P CA 1.388 64.546 63.100 0.096 0.000 0.858 133 P CB 0.033 31.770 31.700 0.063 0.000 0.789 134 T N -6.867 107.692 114.554 0.007 0.000 2.916 134 T HA 0.275 4.626 4.350 0.001 0.000 0.292 134 T C 0.100 174.818 174.700 0.030 0.000 1.064 134 T CA -0.829 61.294 62.100 0.039 0.000 1.011 134 T CB 0.433 69.356 68.868 0.091 0.000 1.152 134 T HN -0.060 nan 8.240 nan 0.000 0.510 135 W N 0.485 121.825 121.300 0.065 0.000 2.421 135 W HA 0.017 4.678 4.660 0.001 0.000 0.270 135 W C 2.311 178.904 176.519 0.123 0.000 1.233 135 W CA 0.558 57.955 57.345 0.087 0.000 1.226 135 W CB -0.243 29.250 29.460 0.054 0.000 1.121 135 W HN 0.683 nan 8.180 nan 0.000 0.579 136 Q N -0.192 119.783 119.800 0.293 0.000 2.437 136 Q HA -0.128 4.213 4.340 0.001 0.000 0.210 136 Q C 1.226 177.357 176.000 0.218 0.000 0.972 136 Q CA 1.197 57.134 55.803 0.223 0.000 0.903 136 Q CB -0.389 28.452 28.738 0.172 0.000 0.967 136 Q HN 0.285 nan 8.270 nan 0.000 0.486 137 D N -1.006 119.478 120.400 0.140 0.000 2.348 137 D HA -0.042 4.599 4.640 0.001 0.000 0.211 137 D C -0.389 175.911 176.300 -0.001 0.000 0.998 137 D CA 0.105 54.116 54.000 0.019 0.000 0.873 137 D CB 0.115 40.858 40.800 -0.095 0.000 0.925 137 D HN 0.154 nan 8.370 nan 0.000 0.524 138 F N 2.344 122.256 119.950 -0.064 0.000 2.445 138 F HA 0.117 4.645 4.527 0.002 0.000 0.359 138 F C 1.092 176.914 175.800 0.036 0.000 1.101 138 F CA -0.252 57.698 58.000 -0.083 0.000 1.177 138 F CB -0.031 38.943 39.000 -0.044 0.000 1.110 138 F HN 0.101 nan 8.300 nan 0.000 0.522 139 H N 4.352 122.959 119.070 -0.771 0.000 2.839 139 H HA -0.260 4.297 4.556 0.002 0.000 0.298 139 H C -0.024 175.131 175.328 -0.288 0.000 1.224 139 H CA 0.766 56.459 56.048 -0.592 0.000 1.144 139 H CB -1.411 28.000 29.762 -0.586 0.000 1.372 139 H HN 0.773 nan 8.280 nan 0.000 0.408 140 H N 0.845 119.750 119.070 -0.275 0.000 2.964 140 H HA 0.256 4.812 4.556 0.001 0.000 0.328 140 H C 0.023 175.249 175.328 -0.171 0.000 1.030 140 H CA 1.803 57.734 56.048 -0.195 0.000 1.445 140 H CB 0.832 30.430 29.762 -0.272 0.000 1.449 140 H HN 0.418 nan 8.280 nan 0.000 0.581 141 T N 3.523 117.711 114.554 -0.611 0.000 2.956 141 T HA 0.200 4.551 4.350 0.001 0.000 0.312 141 T C 0.130 174.583 174.700 -0.412 0.000 1.151 141 T CA -0.670 61.215 62.100 -0.358 0.000 1.024 141 T CB 1.184 69.965 68.868 -0.144 0.000 1.140 141 T HN 0.779 nan 8.240 nan 0.000 0.473 142 E N 1.680 121.761 120.200 -0.198 0.000 2.481 142 E HA 0.243 4.594 4.350 0.001 0.000 0.198 142 E C 0.004 176.572 176.600 -0.054 0.000 1.027 142 E CA -0.033 56.305 56.400 -0.103 0.000 0.900 142 E CB 0.765 30.463 29.700 -0.002 0.000 0.993 142 E HN 0.361 nan 8.360 nan 0.000 0.482 143 V N 1.949 121.834 119.914 -0.049 0.000 2.427 143 V HA 0.115 4.236 4.120 0.001 0.000 0.268 143 V C 1.368 177.450 176.094 -0.018 0.000 1.046 143 V CA 0.203 62.490 62.300 -0.021 0.000 0.970 143 V CB 0.794 32.611 31.823 -0.009 0.000 1.001 143 V HN 0.261 nan 8.190 nan 0.000 0.476 144 A N 4.990 127.802 122.820 -0.014 0.000 1.896 144 A HA -0.253 4.067 4.320 0.001 0.000 0.220 144 A C 1.985 179.564 177.584 -0.009 0.000 1.206 144 A CA 2.302 54.330 52.037 -0.014 0.000 0.647 144 A CB -0.454 18.540 19.000 -0.010 0.000 0.828 144 A HN 0.989 nan 8.150 nan 0.000 0.455 145 E N -0.871 119.333 120.200 0.007 0.000 2.409 145 E HA -0.132 4.218 4.350 0.001 0.000 0.198 145 E C 1.101 177.742 176.600 0.068 0.000 1.024 145 E CA 1.056 57.470 56.400 0.025 0.000 0.861 145 E CB -0.080 29.642 29.700 0.038 0.000 0.788 145 E HN 0.545 nan 8.360 nan 0.000 0.521 146 E N 0.552 120.793 120.200 0.069 0.000 2.447 146 E HA -0.016 4.335 4.350 0.001 0.000 0.195 146 E C 1.737 178.379 176.600 0.070 0.000 1.028 146 E CA 0.181 56.665 56.400 0.139 0.000 0.876 146 E CB 0.172 29.924 29.700 0.087 0.000 0.885 146 E HN 0.310 nan 8.360 nan 0.000 0.500 147 Q N 0.833 120.628 119.800 -0.009 0.000 2.084 147 Q HA -0.145 4.196 4.340 0.001 0.000 0.202 147 Q C 1.441 177.394 176.000 -0.077 0.000 0.978 147 Q CA 1.080 56.857 55.803 -0.043 0.000 0.844 147 Q CB -0.197 28.510 28.738 -0.051 0.000 0.898 147 Q HN 0.297 nan 8.270 nan 0.000 0.426 148 D N -0.121 120.197 120.400 -0.137 0.000 2.097 148 D HA -0.138 4.503 4.640 0.001 0.000 0.195 148 D C 1.923 178.087 176.300 -0.227 0.000 0.989 148 D CA 1.206 55.079 54.000 -0.212 0.000 0.827 148 D CB -0.265 40.352 40.800 -0.304 0.000 0.966 148 D HN 0.480 nan 8.370 nan 0.000 0.456 149 H N 0.390 119.407 119.070 -0.088 0.000 2.353 149 H HA -0.002 4.555 4.556 0.002 0.000 0.300 149 H C 2.060 177.206 175.328 -0.304 0.000 1.090 149 H CA 1.478 57.444 56.048 -0.137 0.000 1.327 149 H CB -0.025 29.695 29.762 -0.069 0.000 1.383 149 H HN 0.115 nan 8.280 nan 0.000 0.508 150 A N 1.054 123.782 122.820 -0.153 0.000 1.902 150 A HA -0.224 4.097 4.320 0.001 0.000 0.217 150 A C 2.088 179.552 177.584 -0.199 0.000 1.181 150 A CA 1.894 53.742 52.037 -0.315 0.000 0.623 150 A CB -0.366 18.646 19.000 0.020 0.000 0.818 150 A HN 0.480 nan 8.150 nan 0.000 0.443 151 E N -0.310 119.824 120.200 -0.109 0.000 2.110 151 E HA -0.079 4.272 4.350 0.001 0.000 0.193 151 E C 2.295 178.843 176.600 -0.086 0.000 0.988 151 E CA 0.952 57.309 56.400 -0.072 0.000 0.804 151 E CB -0.281 29.376 29.700 -0.072 0.000 0.745 151 E HN 0.625 nan 8.360 nan 0.000 0.458 152 A N 1.395 124.149 122.820 -0.111 0.000 1.902 152 A HA -0.137 4.184 4.320 0.001 0.000 0.217 152 A C 2.386 179.925 177.584 -0.075 0.000 1.181 152 A CA 1.699 53.678 52.037 -0.097 0.000 0.623 152 A CB -0.728 18.222 19.000 -0.083 0.000 0.818 152 A HN 0.303 nan 8.150 nan 0.000 0.443 153 A N -0.094 122.658 122.820 -0.113 0.000 1.883 153 A HA -0.197 4.124 4.320 0.001 0.000 0.217 153 A C 2.245 180.003 177.584 0.290 0.000 1.186 153 A CA 1.682 53.731 52.037 0.021 0.000 0.624 153 A CB -0.518 18.278 19.000 -0.340 0.000 0.822 153 A HN 0.556 nan 8.150 nan 0.000 0.444 154 R N -0.560 120.081 120.500 0.235 0.000 2.091 154 R HA -0.111 4.229 4.340 0.001 0.000 0.238 154 R C 2.487 178.729 176.300 -0.097 0.000 1.136 154 R CA 1.277 57.542 56.100 0.274 0.000 0.959 154 R CB -0.527 29.909 30.300 0.227 0.000 0.856 154 R HN 0.526 nan 8.270 nan 0.000 0.437 155 A N 0.882 123.627 122.820 -0.126 0.000 1.908 155 A HA -0.162 4.159 4.320 0.001 0.000 0.218 155 A C 2.364 179.793 177.584 -0.258 0.000 1.181 155 A CA 1.861 53.770 52.037 -0.213 0.000 0.627 155 A CB -0.794 18.110 19.000 -0.161 0.000 0.818 155 A HN 0.298 nan 8.150 nan 0.000 0.445 156 V N -2.920 116.851 119.914 -0.239 0.000 2.379 156 V HA -0.126 3.995 4.120 0.001 0.000 0.245 156 V C 2.146 177.734 176.094 -0.844 0.000 1.044 156 V CA 2.073 64.054 62.300 -0.532 0.000 1.036 156 V CB -0.913 30.553 31.823 -0.596 0.000 0.664 156 V HN 0.359 nan 8.190 nan 0.000 0.453 157 F N 1.013 120.660 119.950 -0.506 0.000 2.325 157 F HA 0.153 4.681 4.527 0.002 0.000 0.299 157 F C 2.680 178.409 175.800 -0.119 0.000 1.090 157 F CA 1.589 59.434 58.000 -0.259 0.000 1.392 157 F CB -0.398 38.568 39.000 -0.057 0.000 1.053 157 F HN 0.077 nan 8.300 nan 0.000 0.521 158 R N 0.325 120.631 120.500 -0.323 0.000 2.081 158 R HA -0.146 4.195 4.340 0.001 0.000 0.235 158 R C 2.096 178.296 176.300 -0.168 0.000 1.131 158 R CA 1.348 57.181 56.100 -0.445 0.000 0.960 158 R CB -0.310 29.533 30.300 -0.761 0.000 0.856 158 R HN 0.265 nan 8.270 nan 0.000 0.436 159 K N -0.183 120.087 120.400 -0.217 0.000 2.057 159 K HA -0.087 4.234 4.320 0.001 0.000 0.206 159 K C 1.914 178.546 176.600 0.053 0.000 1.050 159 K CA 1.145 57.360 56.287 -0.120 0.000 0.935 159 K CB -0.148 32.238 32.500 -0.190 0.000 0.715 159 K HN 0.036 nan 8.250 nan 0.000 0.439 160 F N 1.515 121.430 119.950 -0.058 0.000 2.154 160 F HA -0.151 4.376 4.527 0.001 0.000 0.301 160 F C 2.033 177.870 175.800 0.061 0.000 1.087 160 F CA 1.253 59.239 58.000 -0.023 0.000 1.274 160 F CB -0.534 38.417 39.000 -0.081 0.000 1.009 160 F HN -0.024 nan 8.300 nan 0.000 0.485 161 R N -1.038 119.644 120.500 0.303 0.000 2.297 161 R HA 0.059 4.400 4.340 0.001 0.000 0.197 161 R C 0.366 176.768 176.300 0.170 0.000 0.943 161 R CA 0.305 56.562 56.100 0.261 0.000 1.038 161 R CB -0.291 30.217 30.300 0.347 0.000 0.957 161 R HN 0.038 nan 8.270 nan 0.000 0.484 162 T N 3.198 117.825 114.554 0.121 0.000 2.794 162 T HA 0.180 4.531 4.350 0.001 0.000 0.296 162 T C -2.406 172.338 174.700 0.073 0.000 0.949 162 T CA -1.405 60.740 62.100 0.075 0.000 1.101 162 T CB 1.408 70.295 68.868 0.031 0.000 0.905 162 T HN -0.117 nan 8.240 nan 0.000 0.516 163 P HA 0.150 nan 4.420 nan 0.000 0.264 163 P C 1.177 178.500 177.300 0.039 0.000 1.183 163 P CA 1.019 64.149 63.100 0.050 0.000 0.763 163 P CB 0.306 32.032 31.700 0.043 0.000 0.807 164 G N 2.866 111.687 108.800 0.035 0.000 3.329 164 G HA2 -0.351 3.609 3.960 0.001 0.000 0.220 164 G HA3 -0.351 3.609 3.960 0.001 0.000 0.220 164 G C 1.284 176.202 174.900 0.030 0.000 1.358 164 G CA 0.373 45.489 45.100 0.026 0.000 0.856 164 G HN 0.523 nan 8.290 nan 0.000 0.551 165 E N 0.789 121.011 120.200 0.037 0.000 2.051 165 E HA 0.010 4.361 4.350 0.001 0.000 0.192 165 E C 2.772 179.420 176.600 0.080 0.000 0.991 165 E CA 1.007 57.433 56.400 0.044 0.000 0.799 165 E CB -0.542 29.177 29.700 0.031 0.000 0.748 165 E HN 0.588 nan 8.360 nan 0.000 0.449 166 G N 1.446 110.310 108.800 0.107 0.000 2.469 166 G HA2 -0.326 3.635 3.960 0.001 0.000 0.219 166 G HA3 -0.326 3.635 3.960 0.001 0.000 0.219 166 G C 1.344 176.276 174.900 0.053 0.000 1.150 166 G CA 1.135 46.319 45.100 0.140 0.000 0.763 166 G HN 0.175 nan 8.290 nan 0.000 0.561 167 E N 0.588 120.806 120.200 0.029 0.000 2.077 167 E HA 0.054 4.405 4.350 0.001 0.000 0.193 167 E C 2.834 179.433 176.600 -0.001 0.000 0.989 167 E CA 1.164 57.563 56.400 -0.001 0.000 0.800 167 E CB -0.419 29.282 29.700 0.001 0.000 0.746 167 E HN 0.387 nan 8.360 nan 0.000 0.452 168 A N 0.253 123.083 122.820 0.017 0.000 1.902 168 A HA -0.205 4.116 4.320 0.001 0.000 0.217 168 A C 2.147 179.745 177.584 0.022 0.000 1.181 168 A CA 1.735 53.782 52.037 0.016 0.000 0.623 168 A CB -0.439 18.573 19.000 0.020 0.000 0.818 168 A HN 0.183 nan 8.150 nan 0.000 0.443 169 M N -1.170 118.461 119.600 0.052 0.000 2.123 169 M HA 0.060 4.541 4.480 0.001 0.000 0.263 169 M C 2.023 178.335 176.300 0.020 0.000 1.069 169 M CA 1.436 56.786 55.300 0.084 0.000 1.133 169 M CB -0.276 32.465 32.600 0.235 0.000 1.356 169 M HN 0.345 nan 8.290 nan 0.000 0.415 170 I N -0.472 120.065 120.570 -0.056 0.000 2.628 170 I HA -0.129 4.042 4.170 0.001 0.000 0.255 170 I C 2.080 178.128 176.117 -0.116 0.000 1.119 170 I CA 0.664 61.878 61.300 -0.143 0.000 1.448 170 I CB -0.023 37.812 38.000 -0.275 0.000 1.133 170 I HN 0.221 nan 8.210 nan 0.000 0.438 171 L N 0.172 121.341 121.223 -0.091 0.000 2.084 171 L HA -0.091 4.250 4.340 0.001 0.000 0.202 171 L C 2.523 179.365 176.870 -0.047 0.000 1.074 171 L CA 1.279 56.070 54.840 -0.082 0.000 0.757 171 L CB -0.564 41.455 42.059 -0.066 0.000 0.918 171 L HN 0.243 nan 8.230 nan 0.000 0.444 172 E N 0.695 120.879 120.200 -0.028 0.000 2.016 172 E HA -0.155 4.196 4.350 0.001 0.000 0.190 172 E C 2.010 178.605 176.600 -0.008 0.000 0.985 172 E CA 1.138 57.529 56.400 -0.013 0.000 0.802 172 E CB 0.030 29.726 29.700 -0.006 0.000 0.762 172 E HN 0.369 nan 8.360 nan 0.000 0.448 173 A N 0.480 123.299 122.820 -0.002 0.000 2.218 173 A HA 0.023 4.343 4.320 0.001 0.000 0.209 173 A C 0.813 178.401 177.584 0.006 0.000 1.168 173 A CA 0.614 52.655 52.037 0.007 0.000 0.804 173 A CB -0.159 18.851 19.000 0.016 0.000 0.834 173 A HN 0.502 nan 8.150 nan 0.000 0.482 174 N N -2.156 116.538 118.700 -0.009 0.000 2.735 174 N HA -0.238 4.503 4.740 0.001 0.000 0.248 174 N C 0.710 176.227 175.510 0.012 0.000 1.083 174 N CA 1.112 54.154 53.050 -0.013 0.000 0.703 174 N CB -1.468 37.022 38.487 0.005 0.000 1.005 174 N HN 0.566 nan 8.380 nan 0.000 0.550 175 A N -0.978 121.853 122.820 0.018 0.000 2.066 175 A HA 0.022 4.343 4.320 0.001 0.000 0.218 175 A C 1.947 179.562 177.584 0.051 0.000 1.157 175 A CA 1.186 53.252 52.037 0.048 0.000 0.670 175 A CB -0.539 18.519 19.000 0.097 0.000 0.804 175 A HN 0.461 nan 8.150 nan 0.000 0.453 176 F N -0.225 119.666 119.950 -0.099 0.000 2.113 176 F HA -0.145 4.383 4.527 0.001 0.000 0.297 176 F C 2.337 178.118 175.800 -0.030 0.000 1.103 176 F CA 1.674 59.627 58.000 -0.078 0.000 1.248 176 F CB 0.141 39.016 39.000 -0.208 0.000 0.999 176 F HN 0.067 nan 8.300 nan 0.000 0.475 177 V N -0.418 119.605 119.914 0.181 0.000 2.379 177 V HA -0.202 3.919 4.120 0.001 0.000 0.245 177 V C 2.041 178.171 176.094 0.060 0.000 1.044 177 V CA 1.729 64.094 62.300 0.109 0.000 1.036 177 V CB -0.414 31.472 31.823 0.105 0.000 0.664 177 V HN 0.239 nan 8.190 nan 0.000 0.453 178 E N -0.355 119.878 120.200 0.055 0.000 2.318 178 E HA 0.019 4.370 4.350 0.001 0.000 0.193 178 E C 2.204 178.821 176.600 0.028 0.000 0.998 178 E CA 0.668 57.090 56.400 0.037 0.000 0.859 178 E CB 0.235 29.956 29.700 0.035 0.000 0.812 178 E HN 0.578 nan 8.360 nan 0.000 0.492 179 R N -0.755 119.764 120.500 0.031 0.000 2.302 179 R HA 0.170 4.511 4.340 0.001 0.000 0.187 179 R C 2.319 178.638 176.300 0.032 0.000 0.904 179 R CA 0.264 56.380 56.100 0.026 0.000 1.105 179 R CB 0.050 30.364 30.300 0.024 0.000 1.239 179 R HN -0.107 nan 8.270 nan 0.000 0.620 180 V N 2.285 122.208 119.914 0.014 0.000 2.307 180 V HA -0.213 3.908 4.120 0.001 0.000 0.245 180 V C 2.224 178.420 176.094 0.169 0.000 1.045 180 V CA 1.635 63.955 62.300 0.033 0.000 1.024 180 V CB -0.405 31.242 31.823 -0.293 0.000 0.651 180 V HN 0.175 nan 8.190 nan 0.000 0.449 181 L N 1.368 122.643 121.223 0.086 0.000 1.976 181 L HA -0.044 4.297 4.340 0.001 0.000 0.209 181 L C -0.175 176.625 176.870 -0.117 0.000 1.071 181 L CA 2.527 57.268 54.840 -0.164 0.000 0.746 181 L CB -1.900 39.946 42.059 -0.355 0.000 0.890 181 L HN 0.258 nan 8.230 nan 0.000 0.432 182 P HA -0.063 nan 4.420 nan 0.000 0.220 182 P C 1.600 178.926 177.300 0.043 0.000 1.148 182 P CA 1.667 64.756 63.100 -0.018 0.000 0.803 182 P CB -0.443 31.254 31.700 -0.005 0.000 0.782 183 G N -0.197 108.648 108.800 0.074 0.000 2.448 183 G HA2 -0.150 3.811 3.960 0.001 0.000 0.219 183 G HA3 -0.150 3.811 3.960 0.001 0.000 0.219 183 G C 1.477 176.461 174.900 0.140 0.000 1.127 183 G CA 0.785 45.941 45.100 0.093 0.000 0.766 183 G HN 0.420 nan 8.290 nan 0.000 0.552 184 G N -0.317 108.637 108.800 0.256 0.000 3.284 184 G HA2 0.437 4.398 3.960 0.001 0.000 0.236 184 G HA3 0.437 4.398 3.960 0.001 0.000 0.236 184 G C 0.115 175.185 174.900 0.284 0.000 1.158 184 G CA -0.383 44.919 45.100 0.337 0.000 0.774 184 G HN 0.350 nan 8.290 nan 0.000 0.545 185 I N 0.255 120.925 120.570 0.167 0.000 2.433 185 I HA 0.196 4.367 4.170 0.001 0.000 0.292 185 I C 1.201 177.343 176.117 0.041 0.000 1.001 185 I CA -0.812 60.542 61.300 0.089 0.000 1.119 185 I CB 2.465 40.489 38.000 0.041 0.000 1.289 185 I HN -0.187 nan 8.210 nan 0.000 0.438 186 V N 4.839 124.762 119.914 0.016 0.000 2.323 186 V HA -0.117 4.004 4.120 0.001 0.000 0.244 186 V C 1.368 177.456 176.094 -0.010 0.000 1.041 186 V CA 1.349 63.648 62.300 -0.001 0.000 1.025 186 V CB -0.738 31.079 31.823 -0.010 0.000 0.656 186 V HN 0.811 nan 8.190 nan 0.000 0.451 187 R N 1.479 121.965 120.500 -0.023 0.000 2.583 187 R HA 0.347 4.688 4.340 0.001 0.000 0.268 187 R C -0.048 176.249 176.300 -0.005 0.000 1.101 187 R CA -0.640 55.448 56.100 -0.019 0.000 1.180 187 R CB 0.633 30.913 30.300 -0.034 0.000 1.128 187 R HN 0.134 nan 8.270 nan 0.000 0.568 188 K N 1.808 122.208 120.400 -0.000 0.000 2.234 188 K HA 0.241 4.562 4.320 0.001 0.000 0.277 188 K C -0.491 176.118 176.600 0.014 0.000 1.038 188 K CA -0.485 55.807 56.287 0.009 0.000 0.888 188 K CB 0.787 33.293 32.500 0.009 0.000 1.091 188 K HN 0.502 nan 8.250 nan 0.000 0.467 189 L N 3.228 124.467 121.223 0.027 0.000 2.483 189 L HA 0.133 4.473 4.340 0.001 0.000 0.276 189 L C 1.190 178.084 176.870 0.041 0.000 1.213 189 L CA -0.154 54.714 54.840 0.046 0.000 0.843 189 L CB 0.330 42.445 42.059 0.092 0.000 1.107 189 L HN 0.818 nan 8.230 nan 0.000 0.487 190 G N 0.887 109.709 108.800 0.037 0.000 2.544 190 G HA2 0.001 3.962 3.960 0.001 0.000 0.242 190 G HA3 0.001 3.962 3.960 0.001 0.000 0.242 190 G C 0.487 175.411 174.900 0.040 0.000 1.247 190 G CA -0.471 44.647 45.100 0.030 0.000 0.840 190 G HN 0.780 nan 8.290 nan 0.000 0.578 191 D N 0.284 120.701 120.400 0.029 0.000 2.149 191 D HA -0.168 4.473 4.640 0.001 0.000 0.194 191 D C 2.440 178.755 176.300 0.025 0.000 1.001 191 D CA 1.609 55.625 54.000 0.027 0.000 0.849 191 D CB 0.092 40.902 40.800 0.016 0.000 0.939 191 D HN 0.722 nan 8.370 nan 0.000 0.449 192 E N 1.308 121.520 120.200 0.019 0.000 2.204 192 E HA -0.185 4.166 4.350 0.001 0.000 0.194 192 E C 1.404 178.020 176.600 0.027 0.000 0.989 192 E CA 0.929 57.335 56.400 0.011 0.000 0.824 192 E CB -0.416 29.289 29.700 0.007 0.000 0.756 192 E HN 0.421 nan 8.360 nan 0.000 0.477 193 E N -0.174 120.064 120.200 0.063 0.000 2.230 193 E HA -0.020 4.331 4.350 0.001 0.000 0.192 193 E C 1.906 178.624 176.600 0.197 0.000 0.987 193 E CA 0.786 57.267 56.400 0.135 0.000 0.841 193 E CB -0.119 29.646 29.700 0.109 0.000 0.783 193 E HN 0.150 nan 8.360 nan 0.000 0.481 194 M N 1.068 120.759 119.600 0.152 0.000 2.236 194 M HA 0.098 4.579 4.480 0.001 0.000 0.266 194 M C 2.066 178.428 176.300 0.103 0.000 1.070 194 M CA 1.109 56.536 55.300 0.211 0.000 1.137 194 M CB -0.128 32.555 32.600 0.139 0.000 1.378 194 M HN 0.046 nan 8.290 nan 0.000 0.426 195 A N 0.915 123.738 122.820 0.005 0.000 1.892 195 A HA -0.112 4.209 4.320 0.001 0.000 0.218 195 A C -0.397 177.100 177.584 -0.145 0.000 1.188 195 A CA 1.908 53.916 52.037 -0.048 0.000 0.631 195 A CB -2.310 16.657 19.000 -0.055 0.000 0.822 195 A HN 0.486 nan 8.150 nan 0.000 0.447 196 P HA -0.055 nan 4.420 nan 0.000 0.234 196 P C 0.441 177.431 177.300 -0.517 0.000 1.167 196 P CA 0.683 63.445 63.100 -0.564 0.000 0.763 196 P CB -0.119 30.934 31.700 -1.079 0.000 0.835 197 Y N -0.383 119.778 120.300 -0.230 0.000 2.420 197 Y HA 0.033 4.584 4.550 0.001 0.000 0.292 197 Y C 2.297 178.205 175.900 0.014 0.000 1.119 197 Y CA 0.869 58.935 58.100 -0.057 0.000 1.229 197 Y CB -0.346 38.125 38.460 0.018 0.000 1.026 197 Y HN -0.099 nan 8.280 nan 0.000 0.554 198 R N -0.866 119.706 120.500 0.120 0.000 2.112 198 R HA -0.047 4.294 4.340 0.001 0.000 0.216 198 R C 2.221 178.527 176.300 0.011 0.000 1.080 198 R CA 1.528 57.691 56.100 0.104 0.000 0.996 198 R CB -0.645 29.696 30.300 0.069 0.000 0.902 198 R HN 0.358 nan 8.270 nan 0.000 0.449 199 T N -0.408 114.096 114.554 -0.082 0.000 2.803 199 T HA -0.037 4.314 4.350 0.001 0.000 0.269 199 T C -1.026 173.545 174.700 -0.216 0.000 1.052 199 T CA 0.591 62.615 62.100 -0.127 0.000 1.136 199 T CB -1.120 67.666 68.868 -0.136 0.000 0.864 199 T HN 0.119 nan 8.240 nan 0.000 0.467 200 P HA 0.107 nan 4.420 nan 0.000 0.230 200 P C -0.162 176.640 177.300 -0.830 0.000 1.158 200 P CA 0.605 63.280 63.100 -0.709 0.000 0.769 200 P CB -0.178 30.849 31.700 -1.121 0.000 0.807 201 F N -0.846 119.059 119.950 -0.076 0.000 2.577 201 F HA 0.313 4.841 4.527 0.001 0.000 0.342 201 F C -1.669 174.092 175.800 -0.064 0.000 1.479 201 F CA -2.439 55.507 58.000 -0.091 0.000 1.110 201 F CB 0.627 39.573 39.000 -0.089 0.000 1.306 201 F HN -0.062 nan 8.300 nan 0.000 0.554 202 P HA 0.006 nan 4.420 nan 0.000 0.229 202 P C 0.385 177.703 177.300 0.030 0.000 1.160 202 P CA 0.956 64.073 63.100 0.028 0.000 0.777 202 P CB 0.438 32.132 31.700 -0.010 0.000 0.814 203 T N -5.978 108.598 114.554 0.036 0.000 2.896 203 T HA 0.459 4.809 4.350 0.001 0.000 0.297 203 T C -2.539 172.164 174.700 0.005 0.000 1.108 203 T CA -2.229 59.879 62.100 0.014 0.000 1.004 203 T CB 2.106 70.975 68.868 0.002 0.000 1.159 203 T HN -0.380 nan 8.240 nan 0.000 0.499 204 P HA -0.133 nan 4.420 nan 0.000 0.216 204 P C 1.608 178.881 177.300 -0.045 0.000 1.157 204 P CA 1.032 64.112 63.100 -0.032 0.000 0.880 204 P CB 0.130 31.816 31.700 -0.025 0.000 0.791 205 E N -0.230 119.952 120.200 -0.030 0.000 2.070 205 E HA -0.183 4.168 4.350 0.001 0.000 0.197 205 E C 2.081 178.650 176.600 -0.052 0.000 1.004 205 E CA 2.025 58.404 56.400 -0.035 0.000 0.805 205 E CB -0.560 29.129 29.700 -0.019 0.000 0.744 205 E HN 0.301 nan 8.360 nan 0.000 0.451 206 S N 0.196 115.881 115.700 -0.026 0.000 2.447 206 S HA -0.088 4.383 4.470 0.001 0.000 0.233 206 S C 1.731 176.337 174.600 0.010 0.000 1.006 206 S CA 0.624 58.822 58.200 -0.002 0.000 0.957 206 S CB -0.225 63.005 63.200 0.050 0.000 0.773 206 S HN 0.161 nan 8.310 nan 0.000 0.507 207 R N 0.814 121.259 120.500 -0.092 0.000 2.313 207 R HA 0.259 4.600 4.340 0.001 0.000 0.199 207 R C 2.333 178.409 176.300 -0.374 0.000 0.958 207 R CA 0.183 56.082 56.100 -0.335 0.000 1.047 207 R CB -0.244 29.878 30.300 -0.297 0.000 0.955 207 R HN 0.469 nan 8.270 nan 0.000 0.481 208 R N 1.713 122.039 120.500 -0.291 0.000 2.119 208 R HA -0.138 4.203 4.340 0.001 0.000 0.246 208 R C -0.926 175.141 176.300 -0.388 0.000 1.146 208 R CA 1.698 57.637 56.100 -0.270 0.000 0.962 208 R CB -0.831 29.366 30.300 -0.171 0.000 0.863 208 R HN 0.122 nan 8.270 nan 0.000 0.442 209 P HA -0.058 nan 4.420 nan 0.000 0.221 209 P C 1.331 178.401 177.300 -0.383 0.000 1.150 209 P CA 0.812 63.503 63.100 -0.682 0.000 0.800 209 P CB 0.074 31.086 31.700 -1.147 0.000 0.787 210 V N -0.423 119.197 119.914 -0.490 0.000 2.453 210 V HA -0.176 3.945 4.120 0.001 0.000 0.247 210 V C 2.290 178.203 176.094 -0.302 0.000 1.048 210 V CA 1.372 63.428 62.300 -0.405 0.000 1.049 210 V CB -1.112 30.289 31.823 -0.702 0.000 0.672 210 V HN 0.068 nan 8.190 nan 0.000 0.457 211 L N 0.938 122.004 121.223 -0.262 0.000 2.109 211 L HA 0.063 4.404 4.340 0.001 0.000 0.207 211 L C 2.420 179.255 176.870 -0.058 0.000 1.086 211 L CA 2.106 56.852 54.840 -0.156 0.000 0.760 211 L CB -0.867 41.111 42.059 -0.135 0.000 0.910 211 L HN 0.188 nan 8.230 nan 0.000 0.437 212 A N -0.738 122.026 122.820 -0.094 0.000 1.902 212 A HA -0.211 4.109 4.320 0.001 0.000 0.217 212 A C 2.106 179.685 177.584 -0.009 0.000 1.181 212 A CA 1.840 53.840 52.037 -0.061 0.000 0.623 212 A CB -1.032 17.898 19.000 -0.116 0.000 0.818 212 A HN 0.433 nan 8.150 nan 0.000 0.443 213 F N 0.616 120.520 119.950 -0.078 0.000 2.069 213 F HA -0.085 4.443 4.527 0.002 0.000 0.298 213 F C -0.147 175.761 175.800 0.179 0.000 1.113 213 F CA 1.656 59.536 58.000 -0.200 0.000 1.214 213 F CB -1.431 37.377 39.000 -0.320 0.000 0.978 213 F HN 0.230 nan 8.300 nan 0.000 0.474 214 P HA -0.151 nan 4.420 nan 0.000 0.220 214 P C 1.170 178.771 177.300 0.501 0.000 1.148 214 P CA 1.501 65.012 63.100 0.686 0.000 0.803 214 P CB -0.215 31.926 31.700 0.736 0.000 0.782 215 R N -0.270 120.439 120.500 0.348 0.000 2.316 215 R HA 0.001 4.342 4.340 0.001 0.000 0.202 215 R C 1.738 178.192 176.300 0.257 0.000 1.029 215 R CA 0.579 56.840 56.100 0.268 0.000 1.018 215 R CB -0.150 30.262 30.300 0.186 0.000 0.888 215 R HN 0.201 nan 8.270 nan 0.000 0.471 216 E N 0.342 120.729 120.200 0.312 0.000 2.415 216 E HA 0.074 4.425 4.350 0.001 0.000 0.197 216 E C 0.237 177.145 176.600 0.513 0.000 1.007 216 E CA 0.033 56.623 56.400 0.317 0.000 0.890 216 E CB 0.326 30.091 29.700 0.109 0.000 0.891 216 E HN 0.266 nan 8.360 nan 0.000 0.496 217 L N 4.217 125.794 121.223 0.590 0.000 2.578 217 L HA -0.003 4.338 4.340 0.001 0.000 0.279 217 L C -1.912 175.057 176.870 0.165 0.000 1.227 217 L CA -0.913 54.157 54.840 0.384 0.000 0.900 217 L CB -0.030 42.145 42.059 0.195 0.000 1.144 217 L HN -0.179 nan 8.230 nan 0.000 0.496 218 P HA 0.243 nan 4.420 nan 0.000 0.268 218 P C -0.719 176.660 177.300 0.131 0.000 1.541 218 P CA 0.210 63.392 63.100 0.137 0.000 1.093 218 P CB 0.063 31.685 31.700 -0.129 0.000 1.551 219 I N 1.858 122.474 120.570 0.078 0.000 2.466 219 I HA 0.454 4.625 4.170 0.001 0.000 0.289 219 I C 0.548 176.591 176.117 -0.123 0.000 1.026 219 I CA -1.078 60.120 61.300 -0.170 0.000 1.078 219 I CB 1.915 39.480 38.000 -0.725 0.000 1.249 219 I HN 0.245 nan 8.210 nan 0.000 0.429 220 A N 4.663 127.417 122.820 -0.109 0.000 2.745 220 A HA -0.070 4.251 4.320 0.001 0.000 0.296 220 A C 1.420 178.807 177.584 -0.328 0.000 1.500 220 A CA 1.093 53.035 52.037 -0.159 0.000 0.766 220 A CB -1.873 17.083 19.000 -0.074 0.000 1.030 220 A HN 1.940 nan 8.150 nan 0.000 0.489 221 G N -2.270 106.029 108.800 -0.834 0.000 2.199 221 G HA2 -0.170 3.790 3.960 0.001 0.000 0.254 221 G HA3 -0.170 3.790 3.960 0.001 0.000 0.254 221 G C -0.201 174.421 174.900 -0.463 0.000 0.982 221 G CA 0.942 45.378 45.100 -1.107 0.000 0.632 221 G HN 1.431 nan 8.290 nan 0.000 0.529 222 E N 0.976 121.092 120.200 -0.139 0.000 2.293 222 E HA 0.504 4.855 4.350 0.001 0.000 0.270 222 E C -2.716 173.969 176.600 0.142 0.000 0.879 222 E CA -2.199 54.222 56.400 0.036 0.000 0.756 222 E CB 2.779 32.496 29.700 0.028 0.000 1.208 222 E HN 0.119 nan 8.360 nan 0.000 0.428 223 P HA -0.010 nan 4.420 nan 0.000 0.271 223 P C -0.081 177.337 177.300 0.197 0.000 1.216 223 P CA 0.084 63.284 63.100 0.168 0.000 0.776 223 P CB 1.209 33.027 31.700 0.196 0.000 0.881 224 A N 3.723 126.632 122.820 0.149 0.000 1.933 224 A HA -0.205 4.116 4.320 0.001 0.000 0.218 224 A C 1.752 179.472 177.584 0.227 0.000 1.175 224 A CA 1.968 54.095 52.037 0.150 0.000 0.628 224 A CB -1.242 17.808 19.000 0.083 0.000 0.814 224 A HN 0.620 nan 8.150 nan 0.000 0.444 225 D N 0.323 120.867 120.400 0.241 0.000 2.104 225 D HA -0.147 4.494 4.640 0.001 0.000 0.194 225 D C 1.726 178.325 176.300 0.498 0.000 0.994 225 D CA 1.872 56.066 54.000 0.323 0.000 0.830 225 D CB -1.127 39.834 40.800 0.268 0.000 0.959 225 D HN 0.241 nan 8.370 nan 0.000 0.452 226 V N -0.264 119.919 119.914 0.448 0.000 2.358 226 V HA -0.226 3.895 4.120 0.001 0.000 0.246 226 V C 2.417 178.599 176.094 0.146 0.000 1.047 226 V CA 1.489 63.925 62.300 0.226 0.000 1.035 226 V CB -0.959 30.944 31.823 0.133 0.000 0.658 226 V HN 0.126 nan 8.190 nan 0.000 0.452 227 Y N 1.233 121.591 120.300 0.098 0.000 2.097 227 Y HA -0.281 4.270 4.550 0.002 0.000 0.282 227 Y C 2.650 178.600 175.900 0.084 0.000 1.152 227 Y CA 2.332 60.468 58.100 0.060 0.000 1.136 227 Y CB -0.059 38.431 38.460 0.049 0.000 0.975 227 Y HN 0.326 nan 8.280 nan 0.000 0.498 228 E N -0.442 119.959 120.200 0.336 0.000 2.077 228 E HA -0.220 4.130 4.350 0.001 0.000 0.193 228 E C 2.332 179.061 176.600 0.215 0.000 0.989 228 E CA 0.905 57.460 56.400 0.258 0.000 0.800 228 E CB -0.336 29.502 29.700 0.230 0.000 0.746 228 E HN 0.562 nan 8.360 nan 0.000 0.452 229 A N 1.096 124.073 122.820 0.262 0.000 1.933 229 A HA -0.137 4.183 4.320 0.001 0.000 0.218 229 A C 2.150 179.856 177.584 0.203 0.000 1.175 229 A CA 1.045 53.261 52.037 0.299 0.000 0.628 229 A CB -0.465 18.777 19.000 0.404 0.000 0.814 229 A HN 0.131 nan 8.150 nan 0.000 0.444 230 L N -1.194 120.072 121.223 0.072 0.000 2.270 230 L HA -0.136 4.204 4.340 0.001 0.000 0.210 230 L C 2.774 179.697 176.870 0.089 0.000 1.104 230 L CA 0.751 55.628 54.840 0.063 0.000 0.804 230 L CB -0.565 41.451 42.059 -0.071 0.000 0.937 230 L HN 0.485 nan 8.230 nan 0.000 0.450 231 Q N 0.104 119.900 119.800 -0.007 0.000 2.030 231 Q HA -0.202 4.139 4.340 0.001 0.000 0.204 231 Q C 2.426 178.483 176.000 0.095 0.000 0.986 231 Q CA 2.264 58.081 55.803 0.024 0.000 0.843 231 Q CB -0.141 28.630 28.738 0.055 0.000 0.904 231 Q HN 0.521 nan 8.270 nan 0.000 0.420 232 S N 1.083 116.856 115.700 0.122 0.000 2.368 232 S HA -0.166 4.305 4.470 0.001 0.000 0.225 232 S C 2.135 176.800 174.600 0.108 0.000 1.030 232 S CA 1.044 59.316 58.200 0.120 0.000 0.999 232 S CB -0.418 62.871 63.200 0.149 0.000 0.844 232 S HN 0.477 nan 8.310 nan 0.000 0.459 233 A N 1.502 124.410 122.820 0.146 0.000 1.933 233 A HA -0.139 4.182 4.320 0.001 0.000 0.218 233 A C 1.913 179.435 177.584 -0.104 0.000 1.175 233 A CA 1.693 53.786 52.037 0.094 0.000 0.628 233 A CB -0.854 18.274 19.000 0.213 0.000 0.814 233 A HN 0.578 nan 8.150 nan 0.000 0.444 234 H N -0.815 118.204 119.070 -0.086 0.000 2.428 234 H HA 0.178 4.735 4.556 0.001 0.000 0.296 234 H C 2.407 177.658 175.328 -0.128 0.000 1.062 234 H CA 1.300 57.244 56.048 -0.174 0.000 1.350 234 H CB -0.019 29.677 29.762 -0.109 0.000 1.403 234 H HN 0.511 nan 8.280 nan 0.000 0.533 235 A N 0.725 123.565 122.820 0.034 0.000 1.877 235 A HA -0.120 4.201 4.320 0.001 0.000 0.216 235 A C 2.513 180.064 177.584 -0.054 0.000 1.186 235 A CA 1.511 53.545 52.037 -0.005 0.000 0.620 235 A CB -1.112 17.900 19.000 0.020 0.000 0.822 235 A HN 0.469 nan 8.150 nan 0.000 0.443 236 A N -0.390 122.402 122.820 -0.046 0.000 1.883 236 A HA -0.112 4.209 4.320 0.001 0.000 0.217 236 A C 2.152 179.659 177.584 -0.128 0.000 1.186 236 A CA 1.861 53.865 52.037 -0.055 0.000 0.624 236 A CB -0.735 18.264 19.000 -0.002 0.000 0.822 236 A HN 0.717 nan 8.150 nan 0.000 0.444 237 L N -0.229 120.864 121.223 -0.217 0.000 2.042 237 L HA -0.128 4.213 4.340 0.001 0.000 0.210 237 L C 2.665 179.333 176.870 -0.337 0.000 1.076 237 L CA 2.342 56.978 54.840 -0.340 0.000 0.749 237 L CB -0.694 40.982 42.059 -0.638 0.000 0.893 237 L HN 0.353 nan 8.230 nan 0.000 0.432 238 A N -1.038 121.617 122.820 -0.276 0.000 2.015 238 A HA 0.044 4.365 4.320 0.001 0.000 0.219 238 A C 2.266 179.720 177.584 -0.217 0.000 1.163 238 A CA 1.454 53.332 52.037 -0.265 0.000 0.646 238 A CB -0.837 18.048 19.000 -0.191 0.000 0.806 238 A HN 0.549 nan 8.150 nan 0.000 0.448 239 A N -0.011 122.702 122.820 -0.179 0.000 2.195 239 A HA 0.349 4.670 4.320 0.001 0.000 0.210 239 A C 1.416 178.892 177.584 -0.180 0.000 1.165 239 A CA 0.695 52.644 52.037 -0.147 0.000 0.806 239 A CB -0.592 18.351 19.000 -0.094 0.000 0.847 239 A HN 0.723 nan 8.150 nan 0.000 0.482 240 S N 0.371 115.912 115.700 -0.266 0.000 2.579 240 S HA 0.271 4.742 4.470 0.001 0.000 0.275 240 S C 0.850 175.202 174.600 -0.413 0.000 1.345 240 S CA 0.277 58.246 58.200 -0.384 0.000 1.031 240 S CB 1.147 63.914 63.200 -0.722 0.000 0.892 240 S HN 0.728 nan 8.310 nan 0.000 0.529 241 S N 0.066 115.574 115.700 -0.321 0.000 2.559 241 S HA 0.180 4.651 4.470 0.001 0.000 0.226 241 S C 0.220 174.747 174.600 -0.122 0.000 1.000 241 S CA -0.709 57.380 58.200 -0.185 0.000 0.948 241 S CB -0.736 62.416 63.200 -0.080 0.000 0.870 241 S HN 0.842 nan 8.310 nan 0.000 0.497 242 Y N 1.278 121.580 120.300 0.002 0.000 2.379 242 Y HA 0.698 5.249 4.550 0.001 0.000 0.337 242 Y C -3.038 172.912 175.900 0.085 0.000 1.238 242 Y CA -3.547 54.564 58.100 0.018 0.000 1.405 242 Y CB -1.199 37.264 38.460 0.005 0.000 1.310 242 Y HN -0.110 nan 8.280 nan 0.000 0.569 243 P HA 0.204 nan 4.420 nan 0.000 0.268 243 P C -1.204 176.497 177.300 0.667 0.000 1.205 243 P CA -0.142 63.192 63.100 0.390 0.000 0.771 243 P CB 0.589 32.449 31.700 0.265 0.000 0.858 244 K N 1.794 122.522 120.400 0.546 0.000 2.477 244 K HA 0.656 4.977 4.320 0.001 0.000 0.255 244 K C -1.427 175.243 176.600 0.117 0.000 0.952 244 K CA -0.870 55.704 56.287 0.478 0.000 0.826 244 K CB 1.781 34.522 32.500 0.403 0.000 1.331 244 K HN 0.160 nan 8.250 nan 0.000 0.437 245 L N 2.624 123.723 121.223 -0.208 0.000 2.381 245 L HA 0.469 4.810 4.340 0.001 0.000 0.274 245 L C -1.727 174.776 176.870 -0.611 0.000 0.988 245 L CA -0.786 53.694 54.840 -0.600 0.000 0.824 245 L CB 1.712 43.090 42.059 -1.135 0.000 1.263 245 L HN 0.496 nan 8.230 nan 0.000 0.410 246 L N 4.620 125.432 121.223 -0.685 0.000 2.305 246 L HA 0.627 4.968 4.340 0.001 0.000 0.284 246 L C -1.257 175.258 176.870 -0.592 0.000 1.013 246 L CA 0.060 54.437 54.840 -0.771 0.000 0.819 246 L CB 0.935 42.643 42.059 -0.584 0.000 1.227 246 L HN 0.332 nan 8.230 nan 0.000 0.417 247 F N 2.902 122.685 119.950 -0.279 0.000 2.399 247 F HA 0.658 5.186 4.527 0.001 0.000 0.334 247 F C 0.807 176.522 175.800 -0.142 0.000 1.097 247 F CA -0.194 57.700 58.000 -0.177 0.000 1.076 247 F CB 1.978 40.902 39.000 -0.128 0.000 1.162 247 F HN 0.493 nan 8.300 nan 0.000 0.495 248 T N 1.325 115.900 114.554 0.035 0.000 2.900 248 T HA 0.730 5.081 4.350 0.001 0.000 0.295 248 T C -0.244 174.424 174.700 -0.054 0.000 1.044 248 T CA -0.539 61.553 62.100 -0.013 0.000 0.995 248 T CB 1.246 70.095 68.868 -0.031 0.000 1.072 248 T HN 0.829 nan 8.240 nan 0.000 0.473 249 G N 1.359 110.123 108.800 -0.060 0.000 2.552 249 G HA2 0.632 4.593 3.960 0.001 0.000 0.324 249 G HA3 0.632 4.593 3.960 0.001 0.000 0.324 249 G C -1.307 173.567 174.900 -0.044 0.000 1.217 249 G CA -0.555 44.507 45.100 -0.064 0.000 0.989 249 G HN 0.714 nan 8.290 nan 0.000 0.490 250 E N -0.052 120.133 120.200 -0.024 0.000 2.218 250 E HA 0.425 4.775 4.350 0.001 0.000 0.263 250 E C -1.870 174.720 176.600 -0.017 0.000 0.879 250 E CA -1.993 54.394 56.400 -0.022 0.000 0.762 250 E CB 2.734 32.426 29.700 -0.013 0.000 1.166 250 E HN 0.190 nan 8.360 nan 0.000 0.415 251 P HA 0.150 nan 4.420 nan 0.000 0.249 251 P C 0.584 177.829 177.300 -0.091 0.000 1.229 251 P CA 0.736 63.804 63.100 -0.054 0.000 0.788 251 P CB 0.402 32.071 31.700 -0.052 0.000 1.072 252 G N 0.269 109.015 108.800 -0.089 0.000 2.598 252 G HA2 -0.060 3.901 3.960 0.001 0.000 0.244 252 G HA3 -0.060 3.901 3.960 0.001 0.000 0.244 252 G C 0.443 175.209 174.900 -0.223 0.000 1.302 252 G CA 0.142 45.164 45.100 -0.131 0.000 0.903 252 G HN 0.514 nan 8.290 nan 0.000 0.575 253 A N -2.746 119.868 122.820 -0.343 0.000 1.713 253 A HA 0.642 4.963 4.320 0.001 0.000 0.164 253 A C 2.135 179.182 177.584 -0.894 0.000 1.618 253 A CA 0.978 52.619 52.037 -0.659 0.000 1.267 253 A CB -0.383 18.406 19.000 -0.351 0.000 1.054 253 A HN 1.128 nan 8.150 nan 0.000 0.713 254 L N 0.729 121.580 121.223 -0.620 0.000 2.217 254 L HA 0.078 4.419 4.340 0.001 0.000 0.211 254 L C -0.308 176.201 176.870 -0.603 0.000 1.107 254 L CA 0.818 55.269 54.840 -0.649 0.000 0.783 254 L CB 0.153 41.894 42.059 -0.530 0.000 0.919 254 L HN 0.188 nan 8.230 nan 0.000 0.442 255 V N -0.095 119.539 119.914 -0.468 0.000 2.409 255 V HA 0.197 4.318 4.120 0.001 0.000 0.290 255 V C 0.204 176.192 176.094 -0.176 0.000 1.017 255 V CA -0.770 61.335 62.300 -0.326 0.000 0.841 255 V CB 1.511 33.135 31.823 -0.333 0.000 1.003 255 V HN 0.234 nan 8.190 nan 0.000 0.426 256 S N 5.291 120.933 115.700 -0.096 0.000 2.603 256 S HA 0.374 4.845 4.470 0.001 0.000 0.268 256 S C -1.676 172.949 174.600 0.042 0.000 1.317 256 S CA -0.906 57.272 58.200 -0.038 0.000 1.012 256 S CB 1.323 64.517 63.200 -0.011 0.000 0.926 256 S HN 0.479 nan 8.310 nan 0.000 0.539 257 P HA -0.107 nan 4.420 nan 0.000 0.215 257 P C 1.419 178.745 177.300 0.043 0.000 1.153 257 P CA 1.263 64.373 63.100 0.016 0.000 0.853 257 P CB 0.049 31.748 31.700 -0.001 0.000 0.788 258 E N -1.462 118.779 120.200 0.068 0.000 2.072 258 E HA -0.200 4.151 4.350 0.001 0.000 0.191 258 E C 1.840 178.516 176.600 0.128 0.000 0.985 258 E CA 0.768 57.218 56.400 0.084 0.000 0.801 258 E CB -0.521 29.235 29.700 0.092 0.000 0.750 258 E HN 0.080 nan 8.360 nan 0.000 0.452 259 F N 1.318 121.287 119.950 0.032 0.000 2.102 259 F HA -0.151 4.377 4.527 0.002 0.000 0.298 259 F C 2.103 177.965 175.800 0.103 0.000 1.105 259 F CA 1.697 59.728 58.000 0.052 0.000 1.239 259 F CB -0.720 38.278 39.000 -0.003 0.000 0.991 259 F HN 0.090 nan 8.300 nan 0.000 0.474 260 A N -0.009 122.823 122.820 0.019 0.000 1.892 260 A HA -0.312 4.009 4.320 0.001 0.000 0.218 260 A C 2.268 179.834 177.584 -0.031 0.000 1.188 260 A CA 2.128 54.156 52.037 -0.015 0.000 0.631 260 A CB -1.235 17.779 19.000 0.023 0.000 0.822 260 A HN 0.601 nan 8.150 nan 0.000 0.447 261 E N -0.613 119.570 120.200 -0.028 0.000 2.038 261 E HA -0.229 4.122 4.350 0.001 0.000 0.195 261 E C 2.377 178.945 176.600 -0.053 0.000 1.000 261 E CA 1.299 57.678 56.400 -0.035 0.000 0.803 261 E CB -0.117 29.572 29.700 -0.018 0.000 0.750 261 E HN 0.599 nan 8.360 nan 0.000 0.448 262 R N -0.507 119.958 120.500 -0.059 0.000 2.081 262 R HA -0.158 4.183 4.340 0.001 0.000 0.235 262 R C 2.365 178.594 176.300 -0.119 0.000 1.131 262 R CA 1.480 57.536 56.100 -0.072 0.000 0.960 262 R CB -0.499 29.782 30.300 -0.032 0.000 0.856 262 R HN 0.242 nan 8.270 nan 0.000 0.436 263 F N 1.464 121.176 119.950 -0.398 0.000 2.051 263 F HA -0.194 4.334 4.527 0.001 0.000 0.296 263 F C 2.398 178.080 175.800 -0.196 0.000 1.122 263 F CA 1.561 59.328 58.000 -0.389 0.000 1.201 263 F CB -0.533 38.098 39.000 -0.615 0.000 0.978 263 F HN -0.000 nan 8.300 nan 0.000 0.472 264 A N 0.421 123.216 122.820 -0.042 0.000 1.917 264 A HA -0.189 4.132 4.320 0.001 0.000 0.219 264 A C 2.366 179.850 177.584 -0.166 0.000 1.182 264 A CA 2.202 54.175 52.037 -0.107 0.000 0.633 264 A CB -1.670 17.292 19.000 -0.062 0.000 0.819 264 A HN 0.556 nan 8.150 nan 0.000 0.448 265 A N 0.018 122.755 122.820 -0.137 0.000 1.969 265 A HA -0.029 4.292 4.320 0.001 0.000 0.218 265 A C 2.434 179.927 177.584 -0.151 0.000 1.169 265 A CA 2.076 54.041 52.037 -0.121 0.000 0.635 265 A CB -0.843 18.105 19.000 -0.086 0.000 0.810 265 A HN 1.070 nan 8.150 nan 0.000 0.445 266 S N -0.559 115.016 115.700 -0.207 0.000 2.453 266 S HA 0.128 4.599 4.470 0.001 0.000 0.231 266 S C 0.797 175.234 174.600 -0.271 0.000 1.005 266 S CA 0.081 58.146 58.200 -0.226 0.000 0.949 266 S CB -0.634 62.415 63.200 -0.252 0.000 0.774 266 S HN 0.396 nan 8.310 nan 0.000 0.510 267 L N 1.274 122.301 121.223 -0.328 0.000 2.468 267 L HA 0.378 4.719 4.340 0.001 0.000 0.254 267 L C 0.181 176.933 176.870 -0.197 0.000 1.171 267 L CA -0.571 54.086 54.840 -0.304 0.000 0.809 267 L CB 0.547 42.400 42.059 -0.343 0.000 1.155 267 L HN 0.039 nan 8.230 nan 0.000 0.473 268 T N 0.692 115.135 114.554 -0.186 0.000 2.767 268 T HA 0.303 4.654 4.350 0.001 0.000 0.288 268 T C 0.126 174.760 174.700 -0.109 0.000 0.963 268 T CA -0.399 61.619 62.100 -0.137 0.000 1.019 268 T CB 0.640 69.423 68.868 -0.142 0.000 0.923 268 T HN 0.546 nan 8.240 nan 0.000 0.468 269 R N -0.159 120.304 120.500 -0.062 0.000 3.422 269 R HA -0.153 4.188 4.340 0.001 0.000 0.267 269 R C -0.435 175.881 176.300 0.027 0.000 1.074 269 R CA 0.084 56.178 56.100 -0.009 0.000 0.718 269 R CB -2.172 28.132 30.300 0.007 0.000 1.157 269 R HN 0.581 nan 8.270 nan 0.000 0.440 270 C N 0.912 120.204 119.300 -0.014 0.000 2.293 270 C HA 0.764 5.224 4.460 0.001 0.000 0.323 270 C C 0.749 175.702 174.990 -0.061 0.000 1.240 270 C CA -0.110 58.902 59.018 -0.009 0.000 1.497 270 C CB 0.288 28.015 27.740 -0.022 0.000 2.171 270 C HN 0.550 nan 8.230 nan 0.000 0.465 271 A N 5.260 128.028 122.820 -0.087 0.000 2.316 271 A HA 0.670 4.991 4.320 0.001 0.000 0.284 271 A C -0.729 176.716 177.584 -0.231 0.000 1.115 271 A CA -0.436 51.518 52.037 -0.138 0.000 0.812 271 A CB 0.543 19.464 19.000 -0.132 0.000 1.064 271 A HN 1.029 nan 8.150 nan 0.000 0.489 272 L N 2.995 124.097 121.223 -0.201 0.000 2.287 272 L HA 0.597 4.937 4.340 0.001 0.000 0.287 272 L C -0.809 175.912 176.870 -0.248 0.000 1.022 272 L CA -0.062 54.643 54.840 -0.225 0.000 0.814 272 L CB 0.707 42.683 42.059 -0.138 0.000 1.217 272 L HN 0.553 nan 8.230 nan 0.000 0.420 273 I N 5.705 126.062 120.570 -0.355 0.000 2.354 273 I HA 0.401 4.572 4.170 0.001 0.000 0.286 273 I C -0.063 175.967 176.117 -0.144 0.000 1.007 273 I CA -0.625 60.499 61.300 -0.294 0.000 1.167 273 I CB 0.933 38.614 38.000 -0.531 0.000 1.320 273 I HN 0.515 nan 8.210 nan 0.000 0.458 274 R N 6.052 126.499 120.500 -0.088 0.000 2.234 274 R HA 0.332 4.673 4.340 0.001 0.000 0.324 274 R C 0.643 176.903 176.300 -0.067 0.000 1.054 274 R CA -0.303 55.758 56.100 -0.065 0.000 0.912 274 R CB 1.120 31.389 30.300 -0.053 0.000 1.030 274 R HN 0.681 nan 8.270 nan 0.000 0.455 275 L N 2.140 123.283 121.223 -0.133 0.000 2.477 275 L HA 0.169 4.510 4.340 0.001 0.000 0.220 275 L C 1.275 177.986 176.870 -0.264 0.000 1.106 275 L CA 0.564 55.214 54.840 -0.317 0.000 0.851 275 L CB -0.249 41.360 42.059 -0.751 0.000 0.994 275 L HN 1.042 nan 8.230 nan 0.000 0.462 276 G N 0.302 109.028 108.800 -0.122 0.000 2.527 276 G HA2 -0.218 3.743 3.960 0.001 0.000 0.227 276 G HA3 -0.218 3.743 3.960 0.001 0.000 0.227 276 G C -0.013 174.912 174.900 0.042 0.000 1.291 276 G CA -0.439 44.656 45.100 -0.008 0.000 0.904 276 G HN 0.404 nan 8.290 nan 0.000 0.577 277 A N 0.261 123.149 122.820 0.112 0.000 2.553 277 A HA 0.622 4.943 4.320 0.001 0.000 0.258 277 A C 1.077 178.788 177.584 0.212 0.000 1.069 277 A CA 1.860 53.964 52.037 0.111 0.000 0.767 277 A CB -0.566 18.477 19.000 0.072 0.000 0.997 277 A HN 2.580 nan 8.150 nan 0.000 0.512 278 G N 1.207 110.081 108.800 0.125 0.000 2.667 278 G HA2 0.507 4.468 3.960 0.001 0.000 0.294 278 G HA3 0.507 4.468 3.960 0.001 0.000 0.294 278 G C -0.474 174.449 174.900 0.039 0.000 1.467 278 G CA -0.620 44.564 45.100 0.139 0.000 0.852 278 G HN 0.586 nan 8.290 nan 0.000 0.521 279 L N -0.716 120.527 121.223 0.035 0.000 2.692 279 L HA 0.483 4.824 4.340 0.001 0.000 0.213 279 L C 1.740 178.604 176.870 -0.010 0.000 1.546 279 L CA -0.416 54.427 54.840 0.005 0.000 2.855 279 L CB 0.023 42.104 42.059 0.036 0.000 2.652 279 L HN 0.655 nan 8.230 nan 0.000 0.901 280 H N -1.225 117.764 119.070 -0.136 0.000 2.422 280 H HA 0.146 4.703 4.556 0.002 0.000 0.303 280 H C 0.046 175.132 175.328 -0.403 0.000 1.033 280 H CA 0.538 56.388 56.048 -0.330 0.000 1.335 280 H CB 0.254 29.733 29.762 -0.473 0.000 1.458 280 H HN 0.223 nan 8.280 nan 0.000 0.556 281 Y N 1.912 122.135 120.300 -0.128 0.000 2.767 281 Y HA 0.164 4.715 4.550 0.001 0.000 0.354 281 Y C 1.116 176.938 175.900 -0.130 0.000 1.292 281 Y CA -0.230 57.754 58.100 -0.192 0.000 1.749 281 Y CB -0.262 38.123 38.460 -0.126 0.000 1.841 281 Y HN 0.176 nan 8.280 nan 0.000 0.454 282 L N -0.216 120.968 121.223 -0.065 0.000 2.191 282 L HA -0.268 4.073 4.340 0.001 0.000 0.212 282 L C 1.847 178.736 176.870 0.031 0.000 1.103 282 L CA 1.149 56.011 54.840 0.036 0.000 0.769 282 L CB -0.234 41.827 42.059 0.004 0.000 0.908 282 L HN 0.450 nan 8.230 nan 0.000 0.438 283 Q N -0.140 119.622 119.800 -0.064 0.000 2.152 283 Q HA -0.217 4.124 4.340 0.001 0.000 0.206 283 Q C 2.072 178.032 176.000 -0.067 0.000 0.985 283 Q CA 1.361 57.110 55.803 -0.091 0.000 0.863 283 Q CB -0.174 28.417 28.738 -0.245 0.000 0.904 283 Q HN 0.381 nan 8.270 nan 0.000 0.422 284 E N 0.246 120.416 120.200 -0.051 0.000 2.208 284 E HA -0.106 4.245 4.350 0.001 0.000 0.193 284 E C 0.794 177.339 176.600 -0.091 0.000 0.988 284 E CA 0.796 57.165 56.400 -0.052 0.000 0.828 284 E CB 0.117 29.809 29.700 -0.013 0.000 0.763 284 E HN 0.456 nan 8.360 nan 0.000 0.478 285 D N -0.690 119.625 120.400 -0.141 0.000 2.392 285 D HA 0.004 4.645 4.640 0.001 0.000 0.206 285 D C 0.570 176.485 176.300 -0.642 0.000 1.046 285 D CA 0.448 54.232 54.000 -0.361 0.000 0.865 285 D CB 0.395 40.954 40.800 -0.403 0.000 0.969 285 D HN 0.251 nan 8.370 nan 0.000 0.509 286 H N -0.494 118.554 119.070 -0.036 0.000 2.750 286 H HA 0.391 4.948 4.556 0.001 0.000 0.239 286 H C 1.221 176.519 175.328 -0.051 0.000 1.210 286 H CA -0.196 55.830 56.048 -0.038 0.000 0.936 286 H CB 0.753 30.487 29.762 -0.047 0.000 2.074 286 H HN -0.025 nan 8.280 nan 0.000 0.622 287 A N 0.772 123.600 122.820 0.012 0.000 1.883 287 A HA -0.176 4.145 4.320 0.001 0.000 0.217 287 A C 2.036 179.640 177.584 0.034 0.000 1.186 287 A CA 1.747 53.792 52.037 0.013 0.000 0.624 287 A CB -0.061 18.933 19.000 -0.011 0.000 0.822 287 A HN 0.302 nan 8.150 nan 0.000 0.444 288 D N -0.043 120.379 120.400 0.036 0.000 2.084 288 D HA -0.097 4.544 4.640 0.001 0.000 0.194 288 D C 2.332 178.674 176.300 0.070 0.000 0.990 288 D CA 1.535 55.564 54.000 0.049 0.000 0.826 288 D CB -0.320 40.504 40.800 0.040 0.000 0.971 288 D HN 0.436 nan 8.370 nan 0.000 0.453 289 A N 1.199 124.073 122.820 0.090 0.000 1.908 289 A HA -0.179 4.142 4.320 0.001 0.000 0.218 289 A C 2.351 179.997 177.584 0.104 0.000 1.181 289 A CA 1.108 53.212 52.037 0.111 0.000 0.627 289 A CB -0.775 18.308 19.000 0.140 0.000 0.818 289 A HN 0.168 nan 8.150 nan 0.000 0.445 290 I N -0.541 120.020 120.570 -0.015 0.000 2.202 290 I HA -0.176 3.995 4.170 0.001 0.000 0.242 290 I C 2.759 178.888 176.117 0.020 0.000 1.091 290 I CA 1.137 62.302 61.300 -0.224 0.000 1.368 290 I CB -0.698 37.057 38.000 -0.409 0.000 1.058 290 I HN 0.394 nan 8.210 nan 0.000 0.410 291 G N 0.819 109.661 108.800 0.071 0.000 2.446 291 G HA2 -0.226 3.735 3.960 0.001 0.000 0.217 291 G HA3 -0.226 3.735 3.960 0.001 0.000 0.217 291 G C 1.773 176.753 174.900 0.133 0.000 1.168 291 G CA 0.471 45.645 45.100 0.124 0.000 0.771 291 G HN 0.147 nan 8.290 nan 0.000 0.551 292 R N 0.810 121.379 120.500 0.115 0.000 2.073 292 R HA -0.015 4.326 4.340 0.001 0.000 0.234 292 R C 2.959 179.345 176.300 0.143 0.000 1.134 292 R CA 1.351 57.519 56.100 0.113 0.000 0.952 292 R CB -1.229 29.127 30.300 0.094 0.000 0.850 292 R HN 0.359 nan 8.270 nan 0.000 0.433 293 S N 0.708 116.519 115.700 0.185 0.000 2.356 293 S HA -0.090 4.381 4.470 0.001 0.000 0.223 293 S C 2.222 176.964 174.600 0.236 0.000 1.032 293 S CA 1.370 59.698 58.200 0.214 0.000 1.005 293 S CB -0.299 63.103 63.200 0.337 0.000 0.867 293 S HN 0.047 nan 8.310 nan 0.000 0.449 294 V N 2.004 122.082 119.914 0.273 0.000 2.343 294 V HA -0.193 3.928 4.120 0.001 0.000 0.247 294 V C 2.654 178.913 176.094 0.275 0.000 1.051 294 V CA 1.688 64.169 62.300 0.302 0.000 1.036 294 V CB -1.213 30.769 31.823 0.265 0.000 0.654 294 V HN 0.539 nan 8.190 nan 0.000 0.451 295 A N 0.466 123.399 122.820 0.189 0.000 1.877 295 A HA -0.113 4.208 4.320 0.001 0.000 0.216 295 A C 2.433 180.081 177.584 0.107 0.000 1.186 295 A CA 2.028 54.138 52.037 0.122 0.000 0.620 295 A CB -1.304 17.760 19.000 0.106 0.000 0.822 295 A HN 0.527 nan 8.150 nan 0.000 0.443 296 G N -1.551 107.331 108.800 0.136 0.000 2.446 296 G HA2 -0.306 3.654 3.960 0.001 0.000 0.217 296 G HA3 -0.306 3.654 3.960 0.001 0.000 0.217 296 G C 1.394 176.388 174.900 0.157 0.000 1.168 296 G CA 1.174 46.348 45.100 0.123 0.000 0.771 296 G HN 0.694 nan 8.290 nan 0.000 0.551 297 W N 1.324 122.614 121.300 -0.017 0.000 2.335 297 W HA -0.050 4.610 4.660 0.001 0.000 0.311 297 W C 2.400 178.863 176.519 -0.093 0.000 1.213 297 W CA 1.579 58.903 57.345 -0.035 0.000 1.274 297 W CB -0.361 29.089 29.460 -0.017 0.000 1.148 297 W HN 0.192 nan 8.180 nan 0.000 0.498 298 I N 0.723 121.209 120.570 -0.140 0.000 2.179 298 I HA -0.336 3.835 4.170 0.001 0.000 0.242 298 I C 2.654 178.618 176.117 -0.254 0.000 1.088 298 I CA 1.636 62.629 61.300 -0.512 0.000 1.357 298 I CB -1.227 36.435 38.000 -0.563 0.000 1.051 298 I HN 0.100 nan 8.210 nan 0.000 0.409 299 A N 0.965 123.722 122.820 -0.104 0.000 1.917 299 A HA -0.208 4.113 4.320 0.001 0.000 0.219 299 A C 2.407 179.962 177.584 -0.048 0.000 1.182 299 A CA 2.253 54.260 52.037 -0.050 0.000 0.633 299 A CB -1.503 17.494 19.000 -0.005 0.000 0.819 299 A HN 0.503 nan 8.150 nan 0.000 0.448 300 G N -0.225 108.548 108.800 -0.045 0.000 2.404 300 G HA2 -0.120 3.841 3.960 0.001 0.000 0.215 300 G HA3 -0.120 3.841 3.960 0.001 0.000 0.215 300 G C 1.532 176.391 174.900 -0.067 0.000 1.174 300 G CA 1.014 46.094 45.100 -0.033 0.000 0.780 300 G HN 0.478 nan 8.290 nan 0.000 0.537 301 I N 0.745 121.229 120.570 -0.143 0.000 2.163 301 I HA -0.147 4.024 4.170 0.001 0.000 0.243 301 I C 2.663 178.744 176.117 -0.060 0.000 1.085 301 I CA 1.111 62.332 61.300 -0.131 0.000 1.347 301 I CB -0.138 37.730 38.000 -0.221 0.000 1.044 301 I HN 0.082 nan 8.210 nan 0.000 0.408 302 E N 0.865 121.035 120.200 -0.050 0.000 2.204 302 E HA -0.159 4.192 4.350 0.001 0.000 0.195 302 E C 2.261 178.849 176.600 -0.019 0.000 0.990 302 E CA 1.270 57.661 56.400 -0.014 0.000 0.821 302 E CB -0.196 29.499 29.700 -0.008 0.000 0.750 302 E HN 0.536 nan 8.360 nan 0.000 0.477 303 A N 0.846 123.652 122.820 -0.024 0.000 2.014 303 A HA -0.070 4.250 4.320 0.001 0.000 0.218 303 A C 2.322 179.897 177.584 -0.016 0.000 1.163 303 A CA 1.357 53.385 52.037 -0.016 0.000 0.652 303 A CB -0.133 18.860 19.000 -0.012 0.000 0.808 303 A HN 0.195 nan 8.150 nan 0.000 0.449 304 V N -1.800 118.101 119.914 -0.021 0.000 3.523 304 V HA 0.104 4.225 4.120 0.001 0.000 0.255 304 V C 1.428 177.509 176.094 -0.022 0.000 1.226 304 V CA 0.344 62.633 62.300 -0.019 0.000 1.092 304 V CB -1.100 30.712 31.823 -0.017 0.000 0.817 304 V HN 0.687 nan 8.190 nan 0.000 0.458 305 R N 1.768 122.252 120.500 -0.028 0.000 3.452 305 R HA -0.060 4.281 4.340 0.001 0.000 0.166 305 R C -1.757 174.526 176.300 -0.028 0.000 0.655 305 R CA 0.284 56.365 56.100 -0.032 0.000 1.365 305 R CB -2.659 27.620 30.300 -0.036 0.000 0.638 305 R HN 0.264 nan 8.270 nan 0.000 0.486 306 P HA -0.173 nan 4.420 nan 0.000 0.251 306 P C -0.866 176.423 177.300 -0.019 0.000 1.116 306 P CA 1.164 64.249 63.100 -0.025 0.000 0.776 306 P CB 0.136 31.820 31.700 -0.028 0.000 0.701 307 Q N 0.000 119.790 119.800 -0.017 0.000 2.315 307 Q HA 0.000 4.341 4.340 0.001 0.000 0.214 307 Q CA 0.000 55.795 55.803 -0.013 0.000 1.022 307 Q CB 0.000 28.730 28.738 -0.012 0.000 1.108 307 Q HN 0.000 nan 8.270 nan 0.000 0.481