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_E 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 0.000 176.090 176.300 -0.349 0.000 0.893 10 R CA 0.000 55.856 56.100 -0.407 0.000 0.921 10 R CB 0.000 29.884 30.300 -0.692 0.000 0.687 11 R N 0.779 121.242 120.500 -0.061 0.000 2.686 11 R HA 0.818 5.156 4.340 -0.003 0.000 0.283 11 R C -1.792 174.742 176.300 0.389 0.000 0.978 11 R CA -0.504 55.716 56.100 0.199 0.000 0.897 11 R CB 2.275 32.648 30.300 0.121 0.000 1.192 11 R HN 0.664 nan 8.270 nan 0.000 0.457 12 A N 4.588 127.674 122.820 0.444 0.000 2.371 12 A HA 0.592 4.910 4.320 -0.003 0.000 0.311 12 A C -2.600 175.112 177.584 0.213 0.000 1.068 12 A CA -1.891 50.323 52.037 0.296 0.000 0.744 12 A CB 1.483 20.597 19.000 0.189 0.000 1.239 12 A HN 0.529 nan 8.150 nan 0.000 0.435 13 P HA 0.313 nan 4.420 nan 0.000 0.276 13 P C -0.781 176.579 177.300 0.100 0.000 1.253 13 P CA 0.118 63.283 63.100 0.108 0.000 0.766 13 P CB 0.963 32.702 31.700 0.065 0.000 0.845 14 V N 5.973 125.970 119.914 0.138 0.000 2.445 14 V HA 0.149 4.267 4.120 -0.003 0.000 0.283 14 V C 0.760 176.876 176.094 0.035 0.000 1.014 14 V CA -0.706 61.664 62.300 0.117 0.000 0.852 14 V CB 0.905 32.891 31.823 0.272 0.000 1.021 14 V HN 0.465 nan 8.190 nan 0.000 0.435 15 L N 4.708 125.879 121.223 -0.088 0.000 3.634 15 L HA -0.258 4.080 4.340 -0.003 0.000 0.423 15 L C 1.476 178.325 176.870 -0.035 0.000 1.253 15 L CA 0.762 55.503 54.840 -0.165 0.000 0.885 15 L CB -1.639 40.120 42.059 -0.500 0.000 1.789 15 L HN 1.126 nan 8.230 nan 0.000 0.904 16 G N -1.850 106.960 108.800 0.016 0.000 2.234 16 G HA2 -0.354 3.604 3.960 -0.003 0.000 0.260 16 G HA3 -0.354 3.604 3.960 -0.003 0.000 0.260 16 G C 0.390 175.340 174.900 0.085 0.000 0.987 16 G CA 0.764 45.889 45.100 0.042 0.000 0.625 16 G HN 0.689 nan 8.290 nan 0.000 0.532 17 S N -0.932 114.856 115.700 0.148 0.000 2.721 17 S HA 0.870 5.338 4.470 -0.003 0.000 0.296 17 S C 0.220 174.935 174.600 0.191 0.000 1.093 17 S CA 0.878 59.187 58.200 0.181 0.000 0.959 17 S CB 1.538 64.892 63.200 0.257 0.000 1.301 17 S HN 1.805 nan 8.310 nan 0.000 0.550 18 S N 0.215 116.034 115.700 0.197 0.000 2.536 18 S HA 0.684 5.152 4.470 -0.003 0.000 0.271 18 S C -1.225 173.516 174.600 0.236 0.000 1.134 18 S CA -0.833 57.493 58.200 0.211 0.000 0.897 18 S CB 1.106 64.403 63.200 0.161 0.000 1.094 18 S HN 0.614 nan 8.310 nan 0.000 0.473 19 M N 2.806 122.594 119.600 0.312 0.000 2.243 19 M HA 0.632 5.110 4.480 -0.003 0.000 0.324 19 M C 0.066 176.604 176.300 0.397 0.000 1.031 19 M CA -0.545 54.946 55.300 0.319 0.000 0.949 19 M CB 2.057 34.854 32.600 0.329 0.000 1.615 19 M HN 0.975 nan 8.290 nan 0.000 0.430 20 A N 3.353 126.347 122.820 0.289 0.000 2.322 20 A HA 0.716 5.034 4.320 -0.003 0.000 0.269 20 A C -1.189 176.622 177.584 0.377 0.000 1.094 20 A CA -0.140 52.061 52.037 0.273 0.000 0.807 20 A CB 0.285 19.360 19.000 0.125 0.000 1.047 20 A HN 0.851 nan 8.150 nan 0.000 0.487 21 Y N -1.165 119.250 120.300 0.191 0.000 2.558 21 Y HA 0.689 5.238 4.550 -0.002 0.000 0.333 21 Y C -0.630 175.371 175.900 0.169 0.000 1.125 21 Y CA -1.248 56.975 58.100 0.206 0.000 1.039 21 Y CB 1.118 39.811 38.460 0.389 0.000 1.331 21 Y HN 0.644 nan 8.280 nan 0.000 0.456 22 R N 2.293 122.919 120.500 0.209 0.000 2.368 22 R HA 0.472 4.810 4.340 -0.003 0.000 0.302 22 R C -1.101 175.317 176.300 0.196 0.000 1.002 22 R CA -0.802 55.359 56.100 0.102 0.000 0.929 22 R CB 1.946 32.293 30.300 0.078 0.000 1.073 22 R HN 0.864 nan 8.270 nan 0.000 0.464 23 E N 1.423 121.707 120.200 0.140 0.000 2.272 23 E HA 0.348 4.696 4.350 -0.003 0.000 0.269 23 E C -1.565 175.134 176.600 0.165 0.000 0.877 23 E CA -0.500 56.037 56.400 0.229 0.000 0.755 23 E CB 2.389 32.294 29.700 0.341 0.000 1.192 23 E HN 0.465 nan 8.360 nan 0.000 0.422 24 T N 2.085 116.758 114.554 0.200 0.000 2.885 24 T HA 0.692 5.040 4.350 -0.003 0.000 0.322 24 T C -0.781 174.035 174.700 0.194 0.000 1.387 24 T CA 0.518 62.707 62.100 0.148 0.000 1.041 24 T CB 1.254 70.169 68.868 0.078 0.000 1.287 24 T HN 1.042 nan 8.240 nan 0.000 0.491 25 G N 1.230 110.103 108.800 0.122 0.000 2.619 25 G HA2 0.463 4.421 3.960 -0.003 0.000 0.686 25 G HA3 0.463 4.421 3.960 -0.003 0.000 0.686 25 G C -0.078 174.842 174.900 0.033 0.000 1.256 25 G CA -0.195 44.966 45.100 0.102 0.000 0.826 25 G HN 1.505 nan 8.290 nan 0.000 0.619 26 A N 0.205 123.031 122.820 0.010 0.000 2.498 26 A HA 0.501 4.819 4.320 -0.003 0.000 0.239 26 A C 1.499 179.000 177.584 -0.139 0.000 1.068 26 A CA 1.277 53.286 52.037 -0.047 0.000 0.766 26 A CB 0.255 19.248 19.000 -0.012 0.000 1.003 26 A HN 0.838 nan 8.150 nan 0.000 0.497 27 Q N 0.669 120.351 119.800 -0.197 0.000 2.170 27 Q HA -0.196 4.142 4.340 -0.003 0.000 0.203 27 Q C 0.804 176.738 176.000 -0.110 0.000 0.976 27 Q CA 1.841 57.480 55.803 -0.274 0.000 0.858 27 Q CB -0.109 28.521 28.738 -0.180 0.000 0.907 27 Q HN 1.007 nan 8.270 nan 0.000 0.433 28 D N 0.079 120.449 120.400 -0.051 0.000 2.347 28 D HA 0.074 4.712 4.640 -0.003 0.000 0.213 28 D C 0.400 176.711 176.300 0.018 0.000 0.985 28 D CA 0.335 54.329 54.000 -0.010 0.000 0.879 28 D CB -0.029 40.765 40.800 -0.010 0.000 0.919 28 D HN 0.120 nan 8.370 nan 0.000 0.526 29 A N 1.370 124.211 122.820 0.036 0.000 2.366 29 A HA 0.454 4.772 4.320 -0.003 0.000 0.249 29 A C -2.041 175.605 177.584 0.104 0.000 1.084 29 A CA -1.163 50.914 52.037 0.068 0.000 0.794 29 A CB -0.114 18.935 19.000 0.082 0.000 1.034 29 A HN 0.051 nan 8.150 nan 0.000 0.491 30 P HA 0.184 nan 4.420 nan 0.000 0.269 30 P C -0.550 176.838 177.300 0.146 0.000 1.209 30 P CA -0.008 63.160 63.100 0.113 0.000 0.776 30 P CB 0.398 32.209 31.700 0.185 0.000 0.876 31 V N 3.105 123.072 119.914 0.089 0.000 2.546 31 V HA 0.174 4.292 4.120 -0.003 0.000 0.284 31 V C 0.502 176.638 176.094 0.071 0.000 1.050 31 V CA -0.320 62.007 62.300 0.045 0.000 0.981 31 V CB 1.525 33.320 31.823 -0.046 0.000 0.990 31 V HN 0.252 nan 8.190 nan 0.000 0.474 32 V N 6.319 126.270 119.914 0.061 0.000 2.444 32 V HA 0.430 4.548 4.120 -0.003 0.000 0.294 32 V C -0.227 175.844 176.094 -0.038 0.000 1.022 32 V CA -0.500 61.799 62.300 -0.002 0.000 0.850 32 V CB 1.604 33.399 31.823 -0.047 0.000 0.992 32 V HN 0.620 nan 8.190 nan 0.000 0.426 33 L N 5.249 126.412 121.223 -0.100 0.000 2.264 33 L HA 0.542 4.880 4.340 -0.003 0.000 0.289 33 L C -0.863 175.850 176.870 -0.262 0.000 1.044 33 L CA -0.130 54.690 54.840 -0.032 0.000 0.807 33 L CB 1.024 43.127 42.059 0.074 0.000 1.192 33 L HN 0.489 nan 8.230 nan 0.000 0.425 34 F N 4.606 124.410 119.950 -0.243 0.000 2.404 34 F HA 0.450 4.976 4.527 -0.003 0.000 0.354 34 F C -0.074 175.511 175.800 -0.360 0.000 1.122 34 F CA -0.476 57.150 58.000 -0.624 0.000 1.080 34 F CB 1.117 39.473 39.000 -1.073 0.000 1.131 34 F HN 0.186 nan 8.300 nan 0.000 0.471 35 L N 4.701 125.894 121.223 -0.051 0.000 2.319 35 L HA 0.405 4.743 4.340 -0.003 0.000 0.281 35 L C -0.168 177.026 176.870 0.539 0.000 1.005 35 L CA -0.972 53.985 54.840 0.195 0.000 0.828 35 L CB 1.062 43.155 42.059 0.057 0.000 1.227 35 L HN 0.683 nan 8.230 nan 0.000 0.415 36 H N 1.148 120.565 119.070 0.578 0.000 2.505 36 H HA 0.813 5.367 4.556 -0.003 0.000 0.358 36 H C 0.235 175.638 175.328 0.125 0.000 1.304 36 H CA -0.159 56.134 56.048 0.409 0.000 1.393 36 H CB 1.293 31.230 29.762 0.291 0.000 1.591 36 H HN 0.511 nan 8.280 nan 0.000 0.595 37 G N -0.430 108.434 108.800 0.107 0.000 3.302 37 G HA2 0.176 4.134 3.960 -0.003 0.000 0.170 37 G HA3 0.176 4.134 3.960 -0.003 0.000 0.170 37 G C -0.836 174.055 174.900 -0.015 0.000 1.119 37 G CA -0.862 44.175 45.100 -0.105 0.000 0.826 37 G HN 0.724 nan 8.290 nan 0.000 0.646 38 N N 1.015 119.735 118.700 0.033 0.000 2.405 38 N HA 0.539 5.277 4.740 -0.003 0.000 0.299 38 N C -2.446 173.184 175.510 0.199 0.000 1.075 38 N CA -2.119 50.964 53.050 0.056 0.000 0.884 38 N CB 2.508 40.988 38.487 -0.011 0.000 1.194 38 N HN 0.043 nan 8.380 nan 0.000 0.491 39 P HA 0.178 nan 4.420 nan 0.000 0.228 39 P C -0.337 177.171 177.300 0.347 0.000 1.873 39 P CA -0.224 62.911 63.100 0.059 0.000 1.033 39 P CB -0.154 31.426 31.700 -0.200 0.000 1.707 40 T N -2.443 112.317 114.554 0.343 0.000 2.906 40 T HA 0.736 5.084 4.350 -0.003 0.000 0.283 40 T C 0.363 175.080 174.700 0.028 0.000 1.098 40 T CA -0.323 61.972 62.100 0.326 0.000 0.960 40 T CB 0.745 69.770 68.868 0.261 0.000 1.776 40 T HN 0.252 nan 8.240 nan 0.000 0.594 41 S N -1.191 114.299 115.700 -0.351 0.000 2.724 41 S HA 0.350 4.818 4.470 -0.003 0.000 0.278 41 S C 1.132 175.506 174.600 -0.376 0.000 1.190 41 S CA 0.008 57.709 58.200 -0.833 0.000 0.860 41 S CB 0.484 63.553 63.200 -0.217 0.000 1.206 41 S HN 1.370 nan 8.310 nan 0.000 0.507 42 S N -0.048 115.625 115.700 -0.045 0.000 2.493 42 S HA -0.198 4.270 4.470 -0.003 0.000 0.243 42 S C 1.505 176.186 174.600 0.134 0.000 0.991 42 S CA 1.800 60.157 58.200 0.261 0.000 0.957 42 S CB -1.093 62.259 63.200 0.254 0.000 0.756 42 S HN 0.910 nan 8.310 nan 0.000 0.521 43 H N 1.695 120.698 119.070 -0.112 0.000 2.390 43 H HA 0.043 4.597 4.556 -0.003 0.000 0.298 43 H C 1.694 176.899 175.328 -0.204 0.000 1.106 43 H CA 1.853 57.773 56.048 -0.215 0.000 1.297 43 H CB -0.500 29.003 29.762 -0.432 0.000 1.375 43 H HN 0.513 nan 8.280 nan 0.000 0.509 44 I N -0.679 119.720 120.570 -0.285 0.000 2.756 44 I HA -0.200 3.968 4.170 -0.003 0.000 0.262 44 I C 0.856 176.690 176.117 -0.473 0.000 1.225 44 I CA 0.879 61.948 61.300 -0.384 0.000 1.472 44 I CB -0.068 37.717 38.000 -0.358 0.000 1.094 44 I HN 0.359 nan 8.210 nan 0.000 0.454 45 W N 0.988 122.243 121.300 -0.076 0.000 3.278 45 W HA 0.133 4.792 4.660 -0.002 0.000 0.308 45 W C 2.364 178.767 176.519 -0.194 0.000 1.253 45 W CA -0.391 56.879 57.345 -0.124 0.000 1.759 45 W CB -0.061 29.301 29.460 -0.163 0.000 1.093 45 W HN 0.053 nan 8.180 nan 0.000 0.648 46 R N 0.792 121.262 120.500 -0.051 0.000 2.120 46 R HA -0.129 4.209 4.340 -0.003 0.000 0.234 46 R C 0.729 176.993 176.300 -0.061 0.000 1.123 46 R CA 1.907 57.960 56.100 -0.078 0.000 0.975 46 R CB -0.950 29.258 30.300 -0.154 0.000 0.866 46 R HN 0.231 nan 8.270 nan 0.000 0.446 47 N N -0.247 118.417 118.700 -0.061 0.000 2.280 47 N HA 0.211 4.949 4.740 -0.003 0.000 0.192 47 N C 1.041 176.553 175.510 0.003 0.000 1.109 47 N CA 0.059 53.090 53.050 -0.032 0.000 0.855 47 N CB 0.451 38.912 38.487 -0.043 0.000 0.974 47 N HN 0.247 nan 8.380 nan 0.000 0.482 48 I N -0.352 120.231 120.570 0.022 0.000 3.300 48 I HA -0.011 4.157 4.170 -0.003 0.000 0.279 48 I C 1.627 177.730 176.117 -0.022 0.000 1.172 48 I CA 0.205 61.543 61.300 0.063 0.000 1.431 48 I CB 0.144 38.278 38.000 0.223 0.000 1.240 48 I HN 0.056 nan 8.210 nan 0.000 0.453 49 L N 1.599 122.729 121.223 -0.155 0.000 2.021 49 L HA -0.195 4.143 4.340 -0.003 0.000 0.215 49 L C -0.457 176.379 176.870 -0.057 0.000 1.074 49 L CA 1.975 56.683 54.840 -0.220 0.000 0.760 49 L CB -2.037 39.882 42.059 -0.235 0.000 0.889 49 L HN 0.204 nan 8.230 nan 0.000 0.433 50 P HA -0.143 nan 4.420 nan 0.000 0.225 50 P C 1.642 178.960 177.300 0.030 0.000 1.148 50 P CA 1.255 64.360 63.100 0.008 0.000 0.779 50 P CB 0.051 31.755 31.700 0.006 0.000 0.780 51 L N -2.222 119.025 121.223 0.041 0.000 2.375 51 L HA 0.024 4.362 4.340 -0.003 0.000 0.215 51 L C 1.779 178.703 176.870 0.090 0.000 1.108 51 L CA 0.659 55.538 54.840 0.064 0.000 0.830 51 L CB -0.285 41.817 42.059 0.073 0.000 0.959 51 L HN -0.139 nan 8.230 nan 0.000 0.457 52 V N -1.939 118.041 119.914 0.110 0.000 3.431 52 V HA -0.044 4.074 4.120 -0.003 0.000 0.253 52 V C 2.459 178.627 176.094 0.122 0.000 1.184 52 V CA 1.054 63.444 62.300 0.151 0.000 1.104 52 V CB 0.705 32.702 31.823 0.291 0.000 0.799 52 V HN 0.382 nan 8.190 nan 0.000 0.462 53 S N 1.570 117.327 115.700 0.095 0.000 2.372 53 S HA -0.180 4.288 4.470 -0.003 0.000 0.227 53 S C 0.160 174.806 174.600 0.076 0.000 1.044 53 S CA 2.397 60.650 58.200 0.088 0.000 1.050 53 S CB -1.157 62.080 63.200 0.062 0.000 0.901 53 S HN 0.489 nan 8.310 nan 0.000 0.447 54 P HA -0.044 nan 4.420 nan 0.000 0.217 54 P C 1.380 178.708 177.300 0.045 0.000 1.148 54 P CA 1.557 64.686 63.100 0.048 0.000 0.828 54 P CB -0.191 31.535 31.700 0.042 0.000 0.783 55 V N -6.454 113.490 119.914 0.051 0.000 3.605 55 V HA 0.684 4.802 4.120 -0.003 0.000 0.284 55 V C 0.522 176.641 176.094 0.041 0.000 1.386 55 V CA 0.196 62.517 62.300 0.034 0.000 1.053 55 V CB -0.329 31.501 31.823 0.013 0.000 0.857 55 V HN 0.014 nan 8.190 nan 0.000 0.436 56 A N -0.679 122.189 122.820 0.080 0.000 2.594 56 A HA 0.586 4.904 4.320 -0.003 0.000 0.295 56 A C -0.945 176.757 177.584 0.196 0.000 1.071 56 A CA -0.564 51.544 52.037 0.118 0.000 0.685 56 A CB 0.830 19.887 19.000 0.094 0.000 1.285 56 A HN 0.502 nan 8.150 nan 0.000 0.405 57 H N 1.150 120.275 119.070 0.090 0.000 3.067 57 H HA 0.307 4.860 4.556 -0.004 0.000 0.265 57 H C -0.566 174.855 175.328 0.154 0.000 1.234 57 H CA -0.381 55.730 56.048 0.105 0.000 1.452 57 H CB -0.072 29.740 29.762 0.083 0.000 1.527 57 H HN 0.665 nan 8.280 nan 0.000 0.486 58 C N 7.361 126.813 119.300 0.253 0.000 2.499 58 C HA 0.335 4.793 4.460 -0.003 0.000 0.386 58 C C 0.516 175.601 174.990 0.159 0.000 1.293 58 C CA -0.573 58.591 59.018 0.243 0.000 1.884 58 C CB -0.994 26.880 27.740 0.224 0.000 2.509 58 C HN 0.699 nan 8.230 nan 0.000 0.566 59 I N 3.136 123.820 120.570 0.190 0.000 2.447 59 I HA 0.504 4.672 4.170 -0.003 0.000 0.287 59 I C 0.083 176.383 176.117 0.306 0.000 1.023 59 I CA -0.129 61.309 61.300 0.230 0.000 1.083 59 I CB 1.325 39.403 38.000 0.129 0.000 1.245 59 I HN 0.711 nan 8.210 nan 0.000 0.434 60 A N 8.774 131.769 122.820 0.292 0.000 2.431 60 A HA 0.679 4.997 4.320 -0.003 0.000 0.318 60 A C -2.684 175.061 177.584 0.270 0.000 1.330 60 A CA -1.496 50.683 52.037 0.236 0.000 0.804 60 A CB 0.326 19.402 19.000 0.127 0.000 1.135 60 A HN 0.328 nan 8.150 nan 0.000 0.483 61 P HA 0.232 nan 4.420 nan 0.000 0.274 61 P C -0.994 176.412 177.300 0.176 0.000 1.231 61 P CA -0.065 63.006 63.100 -0.048 0.000 0.790 61 P CB 1.073 32.269 31.700 -0.839 0.000 0.951 62 D N 1.796 122.320 120.400 0.206 0.000 2.277 62 D HA 0.232 4.870 4.640 -0.003 0.000 0.249 62 D C 0.513 177.033 176.300 0.367 0.000 1.134 62 D CA -0.187 54.025 54.000 0.352 0.000 0.863 62 D CB 0.540 41.482 40.800 0.236 0.000 1.143 62 D HN 0.251 nan 8.370 nan 0.000 0.458 63 L N 2.519 124.090 121.223 0.580 0.000 2.525 63 L HA -0.001 4.337 4.340 -0.003 0.000 0.278 63 L C 0.973 178.184 176.870 0.568 0.000 1.218 63 L CA -0.498 54.591 54.840 0.416 0.000 0.878 63 L CB 0.229 42.361 42.059 0.122 0.000 1.127 63 L HN 0.339 nan 8.230 nan 0.000 0.492 64 I N 3.205 123.992 120.570 0.362 0.000 2.906 64 I HA -0.015 4.153 4.170 -0.003 0.000 0.302 64 I C 1.232 177.557 176.117 0.347 0.000 1.220 64 I CA 1.846 63.236 61.300 0.151 0.000 1.441 64 I CB 0.414 38.157 38.000 -0.429 0.000 1.336 64 I HN 0.839 nan 8.210 nan 0.000 0.565 65 G N 5.079 113.983 108.800 0.174 0.000 2.284 65 G HA2 -0.300 3.658 3.960 -0.003 0.000 0.247 65 G HA3 -0.300 3.658 3.960 -0.003 0.000 0.247 65 G C 0.315 175.059 174.900 -0.259 0.000 1.012 65 G CA 0.218 45.212 45.100 -0.175 0.000 0.618 65 G HN 0.543 nan 8.290 nan 0.000 0.521 66 F N 0.773 120.779 119.950 0.093 0.000 2.403 66 F HA 0.550 5.075 4.527 -0.003 0.000 0.326 66 F C 1.681 177.460 175.800 -0.036 0.000 1.081 66 F CA 0.689 58.768 58.000 0.132 0.000 1.041 66 F CB 1.252 40.501 39.000 0.414 0.000 1.234 66 F HN 0.770 nan 8.300 nan 0.000 0.503 67 G N 1.453 110.258 108.800 0.008 0.000 2.634 67 G HA2 -0.339 3.619 3.960 -0.003 0.000 0.318 67 G HA3 -0.339 3.619 3.960 -0.003 0.000 0.318 67 G C 0.549 175.375 174.900 -0.124 0.000 1.207 67 G CA 0.683 45.737 45.100 -0.076 0.000 0.987 67 G HN 0.629 nan 8.290 nan 0.000 0.547 68 Q N 0.252 120.030 119.800 -0.036 0.000 2.189 68 Q HA 0.375 4.713 4.340 -0.003 0.000 0.223 68 Q C 0.776 176.791 176.000 0.026 0.000 0.828 68 Q CA 0.230 56.013 55.803 -0.033 0.000 0.967 68 Q CB 0.799 29.519 28.738 -0.030 0.000 1.139 68 Q HN 0.436 nan 8.270 nan 0.000 0.497 69 S N 1.102 116.849 115.700 0.079 0.000 2.558 69 S HA 0.119 4.587 4.470 -0.003 0.000 0.287 69 S C 0.698 175.336 174.600 0.063 0.000 1.321 69 S CA 0.027 58.296 58.200 0.115 0.000 1.048 69 S CB 0.563 63.863 63.200 0.167 0.000 0.844 69 S HN 0.427 nan 8.310 nan 0.000 0.512 70 G N 1.395 110.243 108.800 0.080 0.000 2.699 70 G HA2 0.209 4.167 3.960 -0.003 0.000 0.246 70 G HA3 0.209 4.167 3.960 -0.003 0.000 0.246 70 G C -0.455 174.473 174.900 0.048 0.000 1.219 70 G CA -0.383 44.750 45.100 0.055 0.000 0.866 70 G HN 0.616 nan 8.290 nan 0.000 0.572 71 K N 1.739 122.164 120.400 0.042 0.000 2.478 71 K HA 0.270 4.588 4.320 -0.003 0.000 0.236 71 K C -2.070 174.579 176.600 0.081 0.000 1.021 71 K CA -1.223 55.114 56.287 0.083 0.000 1.010 71 K CB 1.519 34.042 32.500 0.039 0.000 1.331 71 K HN 0.387 nan 8.250 nan 0.000 0.470 72 P HA 0.116 nan 4.420 nan 0.000 0.276 72 P C -0.675 176.583 177.300 -0.070 0.000 1.252 72 P CA -0.462 62.633 63.100 -0.009 0.000 0.802 72 P CB 0.813 32.503 31.700 -0.016 0.000 1.035 73 D N 0.889 121.254 120.400 -0.060 0.000 2.551 73 D HA 0.237 4.875 4.640 -0.003 0.000 0.223 73 D C 0.083 176.285 176.300 -0.163 0.000 1.144 73 D CA -0.117 53.836 54.000 -0.078 0.000 1.025 73 D CB -1.198 39.584 40.800 -0.031 0.000 1.085 73 D HN 0.297 nan 8.370 nan 0.000 0.506 74 I N -2.352 117.990 120.570 -0.379 0.000 3.294 74 I HA 0.672 4.840 4.170 -0.003 0.000 0.311 74 I C 1.047 176.888 176.117 -0.460 0.000 1.111 74 I CA -1.304 59.741 61.300 -0.425 0.000 0.976 74 I CB 1.523 39.213 38.000 -0.517 0.000 1.260 74 I HN -0.126 nan 8.210 nan 0.000 0.474 75 A N 0.497 123.144 122.820 -0.289 0.000 2.119 75 A HA 0.124 4.442 4.320 -0.003 0.000 0.216 75 A C 0.537 178.090 177.584 -0.051 0.000 1.152 75 A CA 0.304 52.271 52.037 -0.118 0.000 0.708 75 A CB -0.941 18.034 19.000 -0.041 0.000 0.805 75 A HN 0.792 nan 8.150 nan 0.000 0.460 76 Y N -0.518 119.688 120.300 -0.158 0.000 3.168 76 Y HA -0.244 4.304 4.550 -0.003 0.000 0.207 76 Y C 0.775 176.569 175.900 -0.178 0.000 1.280 76 Y CA 0.658 58.614 58.100 -0.240 0.000 1.235 76 Y CB -1.993 36.344 38.460 -0.206 0.000 1.370 76 Y HN 0.421 nan 8.280 nan 0.000 0.537 77 R N -0.407 120.096 120.500 0.006 0.000 2.549 77 R HA 0.306 4.644 4.340 -0.003 0.000 0.267 77 R C 1.356 177.732 176.300 0.127 0.000 1.045 77 R CA -0.500 55.641 56.100 0.067 0.000 1.115 77 R CB 0.217 30.599 30.300 0.136 0.000 1.121 77 R HN 0.192 nan 8.270 nan 0.000 0.543 78 F N 1.094 121.030 119.950 -0.024 0.000 2.111 78 F HA -0.265 4.260 4.527 -0.003 0.000 0.300 78 F C 1.302 177.053 175.800 -0.082 0.000 1.088 78 F CA 1.709 59.667 58.000 -0.070 0.000 1.243 78 F CB -0.174 38.761 39.000 -0.108 0.000 0.996 78 F HN 0.440 nan 8.300 nan 0.000 0.483 79 F N 0.445 120.352 119.950 -0.072 0.000 2.558 79 F HA -0.085 4.439 4.527 -0.004 0.000 0.298 79 F C 2.257 178.002 175.800 -0.091 0.000 1.119 79 F CA 1.029 58.927 58.000 -0.170 0.000 1.451 79 F CB -0.603 38.377 39.000 -0.033 0.000 1.091 79 F HN -0.020 nan 8.300 nan 0.000 0.563 80 D N -0.851 119.597 120.400 0.079 0.000 2.097 80 D HA -0.156 4.482 4.640 -0.003 0.000 0.197 80 D C 2.184 178.500 176.300 0.027 0.000 0.984 80 D CA 1.277 55.291 54.000 0.022 0.000 0.826 80 D CB -0.446 40.265 40.800 -0.148 0.000 0.973 80 D HN 0.342 nan 8.370 nan 0.000 0.460 81 H N 0.506 119.578 119.070 0.003 0.000 2.353 81 H HA -0.051 4.503 4.556 -0.004 0.000 0.300 81 H C 2.429 177.753 175.328 -0.007 0.000 1.090 81 H CA 0.539 56.608 56.048 0.034 0.000 1.327 81 H CB -0.101 29.688 29.762 0.046 0.000 1.383 81 H HN -0.017 nan 8.280 nan 0.000 0.508 82 V N 1.381 121.250 119.914 -0.074 0.000 2.252 82 V HA -0.319 3.799 4.120 -0.003 0.000 0.249 82 V C 2.605 178.713 176.094 0.023 0.000 1.056 82 V CA 1.970 64.195 62.300 -0.126 0.000 1.022 82 V CB -0.380 31.253 31.823 -0.317 0.000 0.641 82 V HN 0.393 nan 8.190 nan 0.000 0.445 83 R N -1.560 118.972 120.500 0.054 0.000 2.061 83 R HA -0.140 4.198 4.340 -0.003 0.000 0.230 83 R C 2.337 178.642 176.300 0.008 0.000 1.140 83 R CA 1.931 58.046 56.100 0.024 0.000 0.940 83 R CB -0.641 29.657 30.300 -0.004 0.000 0.839 83 R HN 0.485 nan 8.270 nan 0.000 0.429 84 Y N 0.996 121.293 120.300 -0.005 0.000 2.151 84 Y HA -0.258 4.290 4.550 -0.003 0.000 0.284 84 Y C 2.289 178.242 175.900 0.089 0.000 1.166 84 Y CA 1.391 59.511 58.100 0.033 0.000 1.163 84 Y CB -0.369 38.093 38.460 0.003 0.000 0.974 84 Y HN 0.053 nan 8.280 nan 0.000 0.511 85 L N 0.002 121.354 121.223 0.215 0.000 2.046 85 L HA -0.207 4.131 4.340 -0.003 0.000 0.208 85 L C 1.800 178.750 176.870 0.133 0.000 1.077 85 L CA 1.872 56.807 54.840 0.158 0.000 0.747 85 L CB -0.715 41.402 42.059 0.096 0.000 0.896 85 L HN 0.087 nan 8.230 nan 0.000 0.432 86 D N -0.200 120.234 120.400 0.058 0.000 2.104 86 D HA -0.179 4.459 4.640 -0.003 0.000 0.194 86 D C 2.200 178.501 176.300 0.002 0.000 0.994 86 D CA 1.633 55.629 54.000 -0.007 0.000 0.830 86 D CB -0.242 40.541 40.800 -0.027 0.000 0.959 86 D HN 0.471 nan 8.370 nan 0.000 0.452 87 A N 0.159 122.984 122.820 0.007 0.000 1.933 87 A HA -0.173 4.145 4.320 -0.003 0.000 0.218 87 A C 2.139 179.750 177.584 0.044 0.000 1.175 87 A CA 1.063 53.092 52.037 -0.013 0.000 0.628 87 A CB -0.978 17.971 19.000 -0.085 0.000 0.814 87 A HN 0.287 nan 8.150 nan 0.000 0.444 88 F N 0.569 120.506 119.950 -0.022 0.000 2.102 88 F HA -0.149 4.376 4.527 -0.003 0.000 0.298 88 F C 1.946 177.712 175.800 -0.057 0.000 1.105 88 F CA 1.846 59.834 58.000 -0.021 0.000 1.239 88 F CB -0.209 38.805 39.000 0.024 0.000 0.991 88 F HN 0.176 nan 8.300 nan 0.000 0.474 89 I N 0.391 121.025 120.570 0.107 0.000 2.163 89 I HA -0.279 3.889 4.170 -0.003 0.000 0.243 89 I C 2.284 178.345 176.117 -0.094 0.000 1.085 89 I CA 1.353 62.652 61.300 -0.001 0.000 1.347 89 I CB -0.554 37.440 38.000 -0.011 0.000 1.044 89 I HN 0.152 nan 8.210 nan 0.000 0.408 90 E N 0.342 120.492 120.200 -0.083 0.000 2.153 90 E HA -0.241 4.107 4.350 -0.003 0.000 0.194 90 E C 2.053 178.591 176.600 -0.104 0.000 0.988 90 E CA 0.886 57.239 56.400 -0.077 0.000 0.811 90 E CB -0.351 29.311 29.700 -0.064 0.000 0.746 90 E HN 0.506 nan 8.360 nan 0.000 0.466 91 Q N 0.541 120.246 119.800 -0.158 0.000 2.172 91 Q HA -0.078 4.260 4.340 -0.003 0.000 0.200 91 Q C 1.549 177.416 176.000 -0.222 0.000 0.964 91 Q CA 0.736 56.433 55.803 -0.176 0.000 0.855 91 Q CB 0.229 28.854 28.738 -0.189 0.000 0.918 91 Q HN 0.034 nan 8.270 nan 0.000 0.444 92 R N -0.842 119.458 120.500 -0.332 0.000 2.299 92 R HA 0.087 4.425 4.340 -0.003 0.000 0.197 92 R C 1.193 177.420 176.300 -0.122 0.000 0.971 92 R CA 0.680 56.603 56.100 -0.295 0.000 1.030 92 R CB -0.398 29.608 30.300 -0.490 0.000 0.932 92 R HN 0.402 nan 8.270 nan 0.000 0.477 93 G N 0.794 109.543 108.800 -0.085 0.000 2.153 93 G HA2 -0.266 3.692 3.960 -0.003 0.000 0.252 93 G HA3 -0.266 3.692 3.960 -0.003 0.000 0.252 93 G C 0.123 175.031 174.900 0.013 0.000 0.994 93 G CA 0.395 45.480 45.100 -0.025 0.000 0.698 93 G HN 0.170 nan 8.290 nan 0.000 0.521 94 V N 1.509 121.439 119.914 0.027 0.000 2.439 94 V HA 0.396 4.514 4.120 -0.003 0.000 0.271 94 V C 1.718 177.934 176.094 0.205 0.000 1.040 94 V CA 1.047 63.405 62.300 0.096 0.000 1.002 94 V CB 0.913 32.815 31.823 0.132 0.000 1.000 94 V HN 0.694 nan 8.190 nan 0.000 0.477 95 T N -0.100 114.522 114.554 0.112 0.000 3.014 95 T HA 0.220 4.568 4.350 -0.003 0.000 0.250 95 T C 0.568 175.275 174.700 0.013 0.000 1.060 95 T CA 0.444 62.626 62.100 0.136 0.000 1.040 95 T CB 0.232 69.129 68.868 0.049 0.000 0.971 95 T HN 0.842 nan 8.240 nan 0.000 0.497 96 S N -0.328 115.147 115.700 -0.374 0.000 2.567 96 S HA 0.780 5.248 4.470 -0.003 0.000 0.270 96 S C -1.509 172.523 174.600 -0.947 0.000 1.152 96 S CA -0.463 57.135 58.200 -1.003 0.000 0.835 96 S CB 1.412 64.289 63.200 -0.537 0.000 1.115 96 S HN 1.246 nan 8.310 nan 0.000 0.459 97 A N 0.796 122.938 122.820 -1.130 0.000 2.599 97 A HA 0.670 4.988 4.320 -0.003 0.000 0.294 97 A C -1.895 175.373 177.584 -0.527 0.000 1.055 97 A CA -0.856 50.808 52.037 -0.621 0.000 0.683 97 A CB 0.371 19.140 19.000 -0.385 0.000 1.278 97 A HN 0.871 nan 8.150 nan 0.000 0.412 98 Y N 0.410 120.569 120.300 -0.236 0.000 2.336 98 Y HA 0.522 5.071 4.550 -0.002 0.000 0.331 98 Y C 0.456 176.273 175.900 -0.139 0.000 1.211 98 Y CA 0.397 58.408 58.100 -0.147 0.000 1.346 98 Y CB 0.747 39.154 38.460 -0.088 0.000 1.271 98 Y HN 0.506 nan 8.280 nan 0.000 0.538 99 L N 3.208 124.475 121.223 0.073 0.000 2.341 99 L HA 0.664 5.002 4.340 -0.003 0.000 0.278 99 L C -1.155 175.685 176.870 -0.050 0.000 1.005 99 L CA -1.011 53.813 54.840 -0.026 0.000 0.818 99 L CB 1.644 43.698 42.059 -0.008 0.000 1.259 99 L HN 0.293 nan 8.230 nan 0.000 0.418 100 V N 2.232 121.982 119.914 -0.274 0.000 2.483 100 V HA 0.857 4.975 4.120 -0.003 0.000 0.297 100 V C -0.323 175.642 176.094 -0.214 0.000 1.027 100 V CA -0.399 61.716 62.300 -0.309 0.000 0.855 100 V CB 1.600 32.944 31.823 -0.798 0.000 0.995 100 V HN 0.880 nan 8.190 nan 0.000 0.424 101 A N 4.247 127.133 122.820 0.111 0.000 2.574 101 A HA 0.869 5.187 4.320 -0.003 0.000 0.297 101 A C -1.247 176.562 177.584 0.374 0.000 1.062 101 A CA -0.544 51.642 52.037 0.248 0.000 0.686 101 A CB 2.379 21.414 19.000 0.059 0.000 1.285 101 A HN 0.655 nan 8.150 nan 0.000 0.403 102 Q N 1.228 121.248 119.800 0.367 0.000 2.421 102 Q HA 0.509 4.847 4.340 -0.003 0.000 0.280 102 Q C -0.377 175.657 176.000 0.058 0.000 1.085 102 Q CA 0.216 56.120 55.803 0.168 0.000 0.807 102 Q CB 2.230 30.999 28.738 0.052 0.000 1.405 102 Q HN 1.052 nan 8.270 nan 0.000 0.419 103 D N 0.862 121.243 120.400 -0.032 0.000 3.497 103 D HA -0.289 4.349 4.640 -0.003 0.000 0.178 103 D C 0.081 176.293 176.300 -0.146 0.000 1.185 103 D CA 2.249 56.213 54.000 -0.059 0.000 1.091 103 D CB -1.084 39.734 40.800 0.030 0.000 0.574 103 D HN 0.729 nan 8.370 nan 0.000 0.650 104 W N 0.260 121.425 121.300 -0.225 0.000 2.468 104 W HA 0.123 4.781 4.660 -0.004 0.000 0.262 104 W C 2.424 178.810 176.519 -0.222 0.000 1.241 104 W CA 0.896 58.026 57.345 -0.359 0.000 1.232 104 W CB -0.482 28.380 29.460 -0.997 0.000 1.124 104 W HN 0.427 nan 8.180 nan 0.000 0.597 105 G N -0.317 108.493 108.800 0.017 0.000 2.432 105 G HA2 -0.292 3.666 3.960 -0.003 0.000 0.219 105 G HA3 -0.292 3.666 3.960 -0.003 0.000 0.219 105 G C 1.489 176.353 174.900 -0.060 0.000 1.135 105 G CA 1.695 46.807 45.100 0.019 0.000 0.767 105 G HN 0.323 nan 8.290 nan 0.000 0.550 106 T N -0.778 113.677 114.554 -0.164 0.000 2.812 106 T HA 0.220 4.568 4.350 -0.003 0.000 0.264 106 T C 2.606 176.819 174.700 -0.811 0.000 1.042 106 T CA 1.547 63.298 62.100 -0.581 0.000 1.140 106 T CB -0.381 68.198 68.868 -0.483 0.000 0.870 106 T HN 0.290 nan 8.240 nan 0.000 0.445 107 A N 2.058 124.716 122.820 -0.269 0.000 1.883 107 A HA 0.090 4.408 4.320 -0.003 0.000 0.217 107 A C 2.468 180.255 177.584 0.339 0.000 1.186 107 A CA 1.597 53.657 52.037 0.038 0.000 0.624 107 A CB -1.065 17.949 19.000 0.024 0.000 0.822 107 A HN 0.540 nan 8.150 nan 0.000 0.444 108 L N -0.766 120.681 121.223 0.373 0.000 2.012 108 L HA -0.239 4.099 4.340 -0.003 0.000 0.210 108 L C 3.130 180.078 176.870 0.130 0.000 1.073 108 L CA 1.226 56.227 54.840 0.268 0.000 0.748 108 L CB -0.676 41.476 42.059 0.156 0.000 0.891 108 L HN 0.449 nan 8.230 nan 0.000 0.431 109 A N 0.086 122.886 122.820 -0.033 0.000 1.883 109 A HA -0.219 4.099 4.320 -0.003 0.000 0.217 109 A C 2.029 179.629 177.584 0.027 0.000 1.186 109 A CA 1.706 53.694 52.037 -0.081 0.000 0.624 109 A CB -0.789 18.078 19.000 -0.222 0.000 0.822 109 A HN 0.302 nan 8.150 nan 0.000 0.444 110 F N -0.659 119.301 119.950 0.016 0.000 2.134 110 F HA -0.091 4.433 4.527 -0.004 0.000 0.299 110 F C 2.254 178.100 175.800 0.076 0.000 1.097 110 F CA 1.346 59.323 58.000 -0.037 0.000 1.264 110 F CB -1.382 37.529 39.000 -0.149 0.000 1.001 110 F HN 0.496 nan 8.300 nan 0.000 0.479 111 H N -0.217 119.011 119.070 0.263 0.000 2.357 111 H HA -0.102 4.453 4.556 -0.002 0.000 0.301 111 H C 2.088 177.488 175.328 0.120 0.000 1.082 111 H CA 1.480 57.662 56.048 0.223 0.000 1.342 111 H CB -0.367 29.582 29.762 0.312 0.000 1.389 111 H HN 0.132 nan 8.280 nan 0.000 0.511 112 L N 0.339 121.600 121.223 0.064 0.000 2.056 112 L HA 0.007 4.345 4.340 -0.003 0.000 0.207 112 L C 2.402 179.243 176.870 -0.050 0.000 1.078 112 L CA 1.984 56.785 54.840 -0.065 0.000 0.749 112 L CB -1.269 40.752 42.059 -0.063 0.000 0.901 112 L HN 0.333 nan 8.230 nan 0.000 0.433 113 A N -0.362 122.473 122.820 0.025 0.000 1.940 113 A HA -0.116 4.202 4.320 -0.003 0.000 0.219 113 A C 2.453 180.077 177.584 0.066 0.000 1.176 113 A CA 1.852 53.915 52.037 0.044 0.000 0.631 113 A CB -1.174 17.886 19.000 0.101 0.000 0.814 113 A HN 0.600 nan 8.150 nan 0.000 0.446 114 A N -0.309 122.541 122.820 0.049 0.000 1.933 114 A HA -0.137 4.181 4.320 -0.003 0.000 0.218 114 A C 2.267 179.839 177.584 -0.020 0.000 1.175 114 A CA 1.534 53.587 52.037 0.027 0.000 0.628 114 A CB -0.358 18.668 19.000 0.044 0.000 0.814 114 A HN 0.570 nan 8.150 nan 0.000 0.444 115 R N -1.382 119.063 120.500 -0.092 0.000 2.112 115 R HA 0.141 4.479 4.340 -0.003 0.000 0.216 115 R C 0.347 176.613 176.300 -0.057 0.000 1.080 115 R CA 0.714 56.753 56.100 -0.101 0.000 0.996 115 R CB 0.109 30.296 30.300 -0.188 0.000 0.902 115 R HN 0.250 nan 8.270 nan 0.000 0.449 116 R N 0.791 121.261 120.500 -0.050 0.000 2.629 116 R HA 0.179 4.517 4.340 -0.003 0.000 0.277 116 R C -2.116 174.211 176.300 0.044 0.000 1.637 116 R CA -1.263 54.831 56.100 -0.010 0.000 1.663 116 R CB 1.382 31.648 30.300 -0.056 0.000 1.228 116 R HN 0.054 nan 8.270 nan 0.000 0.632 117 P HA -0.144 nan 4.420 nan 0.000 0.220 117 P C 0.095 177.424 177.300 0.049 0.000 1.148 117 P CA 1.082 64.228 63.100 0.078 0.000 0.803 117 P CB 0.405 32.179 31.700 0.122 0.000 0.782 118 D N -1.333 119.096 120.400 0.050 0.000 2.363 118 D HA -0.046 4.592 4.640 -0.003 0.000 0.220 118 D C 1.445 177.756 176.300 0.020 0.000 0.994 118 D CA 0.345 54.359 54.000 0.023 0.000 0.890 118 D CB -0.388 40.424 40.800 0.020 0.000 0.906 118 D HN 0.215 nan 8.370 nan 0.000 0.530 119 F N 1.255 121.140 119.950 -0.108 0.000 2.416 119 F HA -0.011 4.512 4.527 -0.006 0.000 0.296 119 F C 0.764 176.443 175.800 -0.201 0.000 1.099 119 F CA 0.373 58.295 58.000 -0.130 0.000 1.427 119 F CB 0.425 39.363 39.000 -0.103 0.000 1.079 119 F HN -0.357 nan 8.300 nan 0.000 0.536 120 V N 3.352 123.166 119.914 -0.167 0.000 2.372 120 V HA 0.121 4.239 4.120 -0.003 0.000 0.261 120 V C 0.904 176.705 176.094 -0.489 0.000 1.055 120 V CA -0.026 62.042 62.300 -0.388 0.000 0.930 120 V CB 0.796 32.266 31.823 -0.587 0.000 1.031 120 V HN 0.281 nan 8.190 nan 0.000 0.479 121 R N 3.229 123.343 120.500 -0.643 0.000 2.153 121 R HA 0.310 4.648 4.340 -0.003 0.000 0.218 121 R C 0.935 176.858 176.300 -0.628 0.000 1.072 121 R CA 0.759 56.383 56.100 -0.794 0.000 0.990 121 R CB 0.258 29.715 30.300 -1.405 0.000 0.889 121 R HN 0.797 nan 8.270 nan 0.000 0.452 122 G N 0.156 108.712 108.800 -0.406 0.000 2.411 122 G HA2 0.392 4.350 3.960 -0.003 0.000 0.295 122 G HA3 0.392 4.350 3.960 -0.003 0.000 0.295 122 G C -2.468 172.650 174.900 0.364 0.000 1.542 122 G CA -0.819 44.386 45.100 0.175 0.000 0.814 122 G HN -0.021 nan 8.290 nan 0.000 0.557 123 L N 0.978 122.572 121.223 0.620 0.000 2.406 123 L HA 0.897 5.235 4.340 -0.003 0.000 0.272 123 L C -0.100 177.045 176.870 0.458 0.000 0.980 123 L CA -0.869 54.229 54.840 0.429 0.000 0.831 123 L CB 1.434 43.658 42.059 0.275 0.000 1.253 123 L HN 1.303 nan 8.230 nan 0.000 0.406 124 A N 5.733 128.737 122.820 0.307 0.000 2.287 124 A HA 0.835 5.153 4.320 -0.003 0.000 0.317 124 A C -1.003 176.841 177.584 0.433 0.000 1.220 124 A CA -0.397 51.740 52.037 0.167 0.000 0.835 124 A CB 0.181 19.162 19.000 -0.032 0.000 1.180 124 A HN 0.809 nan 8.150 nan 0.000 0.500 125 F N 0.696 120.762 119.950 0.193 0.000 2.662 125 F HA 0.888 5.414 4.527 -0.003 0.000 0.312 125 F C -0.773 175.249 175.800 0.370 0.000 1.113 125 F CA -1.312 56.840 58.000 0.254 0.000 0.951 125 F CB 1.806 40.932 39.000 0.211 0.000 1.344 125 F HN 0.673 nan 8.300 nan 0.000 0.462 126 M N 0.309 120.137 119.600 0.380 0.000 2.562 126 M HA 0.422 4.900 4.480 -0.003 0.000 0.281 126 M C -1.348 175.073 176.300 0.202 0.000 1.195 126 M CA -0.652 54.792 55.300 0.240 0.000 0.888 126 M CB 2.224 34.931 32.600 0.177 0.000 1.731 126 M HN 0.784 nan 8.290 nan 0.000 0.493 127 E N 2.014 122.237 120.200 0.038 0.000 2.222 127 E HA -0.177 4.171 4.350 -0.003 0.000 0.189 127 E C -1.429 175.129 176.600 -0.070 0.000 1.415 127 E CA 1.175 57.488 56.400 -0.144 0.000 0.689 127 E CB -1.701 27.851 29.700 -0.247 0.000 1.107 127 E HN 0.606 nan 8.360 nan 0.000 0.350 128 F N -1.610 118.379 119.950 0.065 0.000 2.457 128 F HA 0.712 5.237 4.527 -0.002 0.000 0.330 128 F C 0.716 176.519 175.800 0.005 0.000 1.069 128 F CA -1.539 56.531 58.000 0.117 0.000 1.009 128 F CB 0.729 40.012 39.000 0.472 0.000 1.276 128 F HN -0.067 nan 8.300 nan 0.000 0.492 129 I N 2.048 122.767 120.570 0.247 0.000 2.353 129 I HA 0.470 4.638 4.170 -0.003 0.000 0.293 129 I C -0.323 175.964 176.117 0.283 0.000 0.992 129 I CA -0.767 60.522 61.300 -0.018 0.000 1.268 129 I CB 1.399 39.120 38.000 -0.465 0.000 1.387 129 I HN 0.759 nan 8.210 nan 0.000 0.478 130 R N 5.046 125.525 120.500 -0.034 0.000 2.771 130 R HA 0.644 4.982 4.340 -0.003 0.000 0.274 130 R C -3.027 173.025 176.300 -0.414 0.000 0.987 130 R CA -2.240 53.674 56.100 -0.311 0.000 0.908 130 R CB 0.727 30.702 30.300 -0.541 0.000 1.213 130 R HN 0.124 nan 8.270 nan 0.000 0.468 131 P HA -0.074 nan 4.420 nan 0.000 0.260 131 P C -0.917 176.105 177.300 -0.463 0.000 1.172 131 P CA 0.757 63.381 63.100 -0.794 0.000 0.760 131 P CB 0.365 31.480 31.700 -0.975 0.000 0.773 132 M N 6.929 126.378 119.600 -0.252 0.000 2.023 132 M HA 0.260 4.738 4.480 -0.003 0.000 0.325 132 M C -1.761 174.602 176.300 0.105 0.000 0.963 132 M CA -1.903 53.343 55.300 -0.091 0.000 0.928 132 M CB 2.184 34.699 32.600 -0.141 0.000 1.429 132 M HN 0.173 nan 8.290 nan 0.000 0.404 133 P HA -0.109 nan 4.420 nan 0.000 0.219 133 P C 0.243 177.549 177.300 0.009 0.000 1.146 133 P CA 1.228 64.392 63.100 0.107 0.000 0.808 133 P CB 0.091 31.834 31.700 0.073 0.000 0.779 134 T N -6.841 107.708 114.554 -0.008 0.000 2.742 134 T HA 0.273 4.621 4.350 -0.003 0.000 0.282 134 T C -0.031 174.637 174.700 -0.052 0.000 1.025 134 T CA -0.712 61.392 62.100 0.007 0.000 1.020 134 T CB 0.240 69.155 68.868 0.079 0.000 1.317 134 T HN -0.092 nan 8.240 nan 0.000 0.538 135 W N 0.416 121.747 121.300 0.053 0.000 2.658 135 W HA 0.203 4.862 4.660 -0.003 0.000 0.263 135 W C 1.688 178.263 176.519 0.092 0.000 1.274 135 W CA -0.064 57.321 57.345 0.066 0.000 1.343 135 W CB -0.136 29.341 29.460 0.029 0.000 1.106 135 W HN 0.529 nan 8.180 nan 0.000 0.615 136 Q N 0.453 120.405 119.800 0.253 0.000 2.283 136 Q HA -0.018 4.320 4.340 -0.003 0.000 0.223 136 Q C 0.184 176.290 176.000 0.176 0.000 0.918 136 Q CA 0.882 56.798 55.803 0.188 0.000 0.952 136 Q CB -0.512 28.314 28.738 0.146 0.000 1.030 136 Q HN 0.211 nan 8.270 nan 0.000 0.452 137 D N -1.731 118.745 120.400 0.126 0.000 2.460 137 D HA 0.019 4.657 4.640 -0.003 0.000 0.263 137 D C -0.788 175.501 176.300 -0.017 0.000 1.209 137 D CA -0.103 53.900 54.000 0.006 0.000 0.818 137 D CB 0.450 41.199 40.800 -0.084 0.000 1.239 137 D HN 0.180 nan 8.370 nan 0.000 0.530 138 F N 3.044 122.953 119.950 -0.068 0.000 2.404 138 F HA 0.226 4.750 4.527 -0.004 0.000 0.358 138 F C 0.943 176.783 175.800 0.065 0.000 1.120 138 F CA 0.053 58.013 58.000 -0.067 0.000 1.144 138 F CB -0.004 38.965 39.000 -0.052 0.000 1.133 138 F HN 0.090 nan 8.300 nan 0.000 0.495 139 H N 3.980 122.622 119.070 -0.712 0.000 2.826 139 H HA -0.260 4.294 4.556 -0.003 0.000 0.306 139 H C 0.148 175.333 175.328 -0.238 0.000 1.235 139 H CA 0.689 56.431 56.048 -0.509 0.000 1.150 139 H CB -1.341 28.128 29.762 -0.489 0.000 1.409 139 H HN 0.709 nan 8.280 nan 0.000 0.420 140 H N 1.182 120.116 119.070 -0.227 0.000 2.928 140 H HA 0.245 4.799 4.556 -0.003 0.000 0.338 140 H C 0.139 175.371 175.328 -0.161 0.000 1.047 140 H CA 1.742 57.687 56.048 -0.172 0.000 1.435 140 H CB 1.219 30.839 29.762 -0.237 0.000 1.428 140 H HN 0.404 nan 8.280 nan 0.000 0.590 141 T N 3.545 117.718 114.554 -0.636 0.000 2.894 141 T HA 0.153 4.501 4.350 -0.003 0.000 0.309 141 T C 0.253 174.682 174.700 -0.452 0.000 1.208 141 T CA -0.688 61.174 62.100 -0.396 0.000 1.016 141 T CB 1.560 70.317 68.868 -0.186 0.000 1.192 141 T HN 0.735 nan 8.240 nan 0.000 0.491 142 E N 1.554 121.633 120.200 -0.202 0.000 2.489 142 E HA 0.223 4.571 4.350 -0.003 0.000 0.204 142 E C 0.125 176.687 176.600 -0.064 0.000 1.006 142 E CA 0.201 56.538 56.400 -0.106 0.000 0.936 142 E CB 0.903 30.605 29.700 0.003 0.000 1.002 142 E HN 0.451 nan 8.360 nan 0.000 0.488 143 V N 1.498 121.373 119.914 -0.065 0.000 2.465 143 V HA 0.151 4.269 4.120 -0.003 0.000 0.279 143 V C 1.362 177.433 176.094 -0.039 0.000 1.045 143 V CA 0.277 62.553 62.300 -0.040 0.000 0.938 143 V CB 1.339 33.143 31.823 -0.033 0.000 0.986 143 V HN 0.137 nan 8.190 nan 0.000 0.467 144 A N 3.665 126.470 122.820 -0.026 0.000 1.865 144 A HA -0.152 4.166 4.320 -0.003 0.000 0.217 144 A C 1.951 179.525 177.584 -0.016 0.000 1.191 144 A CA 1.766 53.790 52.037 -0.021 0.000 0.623 144 A CB -0.441 18.551 19.000 -0.014 0.000 0.826 144 A HN 0.881 nan 8.150 nan 0.000 0.444 145 E N -0.608 119.584 120.200 -0.013 0.000 2.209 145 E HA -0.163 4.185 4.350 -0.003 0.000 0.196 145 E C 1.149 177.745 176.600 -0.006 0.000 0.993 145 E CA 1.023 57.419 56.400 -0.008 0.000 0.819 145 E CB -0.025 29.669 29.700 -0.010 0.000 0.745 145 E HN 0.494 nan 8.360 nan 0.000 0.477 146 E N 0.122 120.313 120.200 -0.016 0.000 2.463 146 E HA -0.013 4.335 4.350 -0.003 0.000 0.193 146 E C 1.564 178.160 176.600 -0.007 0.000 1.041 146 E CA 0.075 56.465 56.400 -0.017 0.000 0.879 146 E CB 0.311 29.989 29.700 -0.036 0.000 0.997 146 E HN 0.259 nan 8.360 nan 0.000 0.478 147 Q N 0.903 120.697 119.800 -0.011 0.000 1.889 147 Q HA -0.152 4.186 4.340 -0.003 0.000 0.211 147 Q C 1.214 177.225 176.000 0.019 0.000 0.988 147 Q CA 1.198 56.994 55.803 -0.012 0.000 0.861 147 Q CB -0.605 28.120 28.738 -0.021 0.000 0.922 147 Q HN 0.176 nan 8.270 nan 0.000 0.425 148 D N 0.144 120.558 120.400 0.023 0.000 4.769 148 D HA -0.259 4.379 4.640 -0.003 0.000 0.434 148 D C 1.817 178.128 176.300 0.018 0.000 1.471 148 D CA 2.448 56.463 54.000 0.026 0.000 1.222 148 D CB -0.994 39.843 40.800 0.062 0.000 0.703 148 D HN 0.425 nan 8.370 nan 0.000 0.751 149 H N -0.565 118.491 119.070 -0.024 0.000 2.423 149 H HA 0.169 4.722 4.556 -0.003 0.000 0.297 149 H C 1.991 177.299 175.328 -0.034 0.000 1.075 149 H CA 1.448 57.483 56.048 -0.023 0.000 1.342 149 H CB -0.286 29.474 29.762 -0.004 0.000 1.395 149 H HN 0.259 nan 8.280 nan 0.000 0.530 150 A N 0.682 123.553 122.820 0.085 0.000 1.877 150 A HA -0.196 4.122 4.320 -0.003 0.000 0.216 150 A C 2.153 179.734 177.584 -0.006 0.000 1.186 150 A CA 1.813 53.872 52.037 0.037 0.000 0.620 150 A CB -0.266 18.751 19.000 0.028 0.000 0.822 150 A HN 0.349 nan 8.150 nan 0.000 0.443 151 E N 0.083 120.272 120.200 -0.018 0.000 2.085 151 E HA -0.091 4.257 4.350 -0.003 0.000 0.194 151 E C 2.187 178.739 176.600 -0.079 0.000 0.994 151 E CA 1.510 57.887 56.400 -0.039 0.000 0.801 151 E CB -0.478 29.194 29.700 -0.048 0.000 0.743 151 E HN 0.587 nan 8.360 nan 0.000 0.453 152 A N 0.519 123.273 122.820 -0.110 0.000 1.968 152 A HA 0.037 4.355 4.320 -0.003 0.000 0.217 152 A C 2.302 179.803 177.584 -0.138 0.000 1.169 152 A CA 1.544 53.489 52.037 -0.153 0.000 0.638 152 A CB -0.591 18.272 19.000 -0.228 0.000 0.812 152 A HN 0.272 nan 8.150 nan 0.000 0.446 153 A N 0.108 122.847 122.820 -0.134 0.000 1.930 153 A HA -0.118 4.200 4.320 -0.003 0.000 0.217 153 A C 2.189 179.799 177.584 0.043 0.000 1.175 153 A CA 1.399 53.331 52.037 -0.175 0.000 0.627 153 A CB -0.378 18.222 19.000 -0.668 0.000 0.815 153 A HN 0.540 nan 8.150 nan 0.000 0.443 154 R N -0.425 120.117 120.500 0.071 0.000 2.148 154 R HA 0.073 4.411 4.340 -0.003 0.000 0.223 154 R C 2.311 178.486 176.300 -0.209 0.000 1.088 154 R CA 0.928 57.101 56.100 0.122 0.000 0.985 154 R CB -0.334 30.070 30.300 0.174 0.000 0.880 154 R HN 0.498 nan 8.270 nan 0.000 0.451 155 A N 0.670 123.371 122.820 -0.199 0.000 1.872 155 A HA -0.090 4.228 4.320 -0.003 0.000 0.214 155 A C 2.240 179.642 177.584 -0.303 0.000 1.187 155 A CA 1.270 53.145 52.037 -0.270 0.000 0.614 155 A CB -0.666 18.208 19.000 -0.209 0.000 0.826 155 A HN 0.201 nan 8.150 nan 0.000 0.442 156 V N -1.327 118.409 119.914 -0.297 0.000 2.358 156 V HA -0.179 3.939 4.120 -0.003 0.000 0.246 156 V C 2.139 177.703 176.094 -0.883 0.000 1.047 156 V CA 2.259 64.223 62.300 -0.560 0.000 1.035 156 V CB -0.677 30.812 31.823 -0.557 0.000 0.658 156 V HN 0.463 nan 8.190 nan 0.000 0.452 157 F N 0.610 120.188 119.950 -0.621 0.000 2.293 157 F HA 0.110 4.635 4.527 -0.003 0.000 0.297 157 F C 2.535 178.231 175.800 -0.173 0.000 1.089 157 F CA 1.496 59.259 58.000 -0.395 0.000 1.377 157 F CB -0.448 38.360 39.000 -0.321 0.000 1.051 157 F HN 0.072 nan 8.300 nan 0.000 0.511 158 R N 0.673 121.034 120.500 -0.232 0.000 2.097 158 R HA -0.217 4.121 4.340 -0.003 0.000 0.236 158 R C 2.130 178.355 176.300 -0.124 0.000 1.135 158 R CA 2.093 58.002 56.100 -0.318 0.000 0.934 158 R CB -0.406 29.532 30.300 -0.604 0.000 0.846 158 R HN 0.214 nan 8.270 nan 0.000 0.431 159 K N -0.390 119.896 120.400 -0.190 0.000 2.103 159 K HA -0.145 4.173 4.320 -0.003 0.000 0.207 159 K C 1.953 178.605 176.600 0.087 0.000 1.048 159 K CA 1.279 57.514 56.287 -0.087 0.000 0.930 159 K CB -0.220 32.199 32.500 -0.135 0.000 0.716 159 K HN 0.083 nan 8.250 nan 0.000 0.444 160 F N 1.376 121.266 119.950 -0.100 0.000 2.250 160 F HA -0.104 4.421 4.527 -0.003 0.000 0.301 160 F C 1.826 177.641 175.800 0.025 0.000 1.077 160 F CA 1.124 59.076 58.000 -0.079 0.000 1.348 160 F CB -0.445 38.432 39.000 -0.205 0.000 1.040 160 F HN -0.039 nan 8.300 nan 0.000 0.509 161 R N -0.891 119.763 120.500 0.257 0.000 2.317 161 R HA 0.093 4.431 4.340 -0.003 0.000 0.208 161 R C 0.127 176.520 176.300 0.154 0.000 0.914 161 R CA 0.157 56.394 56.100 0.229 0.000 1.060 161 R CB -0.127 30.350 30.300 0.296 0.000 1.015 161 R HN 0.013 nan 8.270 nan 0.000 0.498 162 T N 2.523 117.145 114.554 0.113 0.000 2.806 162 T HA 0.205 4.553 4.350 -0.003 0.000 0.290 162 T C -2.449 172.290 174.700 0.065 0.000 0.966 162 T CA -1.641 60.502 62.100 0.072 0.000 1.060 162 T CB 1.700 70.590 68.868 0.037 0.000 0.927 162 T HN -0.145 nan 8.240 nan 0.000 0.485 163 P HA 0.295 nan 4.420 nan 0.000 0.259 163 P C 0.851 178.170 177.300 0.031 0.000 1.635 163 P CA 0.412 63.539 63.100 0.044 0.000 1.199 163 P CB -0.116 31.608 31.700 0.041 0.000 1.850 164 G N 2.125 110.943 108.800 0.030 0.000 4.278 164 G HA2 -0.162 3.796 3.960 -0.003 0.000 0.160 164 G HA3 -0.162 3.796 3.960 -0.003 0.000 0.160 164 G C 1.007 175.920 174.900 0.022 0.000 2.002 164 G CA -0.272 44.840 45.100 0.021 0.000 1.013 164 G HN 0.351 nan 8.290 nan 0.000 0.315 165 E N 0.798 121.013 120.200 0.026 0.000 2.072 165 E HA 0.064 4.412 4.350 -0.003 0.000 0.191 165 E C 2.515 179.148 176.600 0.055 0.000 0.985 165 E CA 1.012 57.429 56.400 0.028 0.000 0.801 165 E CB -0.234 29.475 29.700 0.015 0.000 0.750 165 E HN 0.443 nan 8.360 nan 0.000 0.452 166 G N 0.945 109.793 108.800 0.081 0.000 2.422 166 G HA2 -0.258 3.700 3.960 -0.003 0.000 0.218 166 G HA3 -0.258 3.700 3.960 -0.003 0.000 0.218 166 G C 1.286 176.199 174.900 0.022 0.000 1.140 166 G CA 0.521 45.691 45.100 0.117 0.000 0.775 166 G HN 0.118 nan 8.290 nan 0.000 0.545 167 E N 0.713 120.919 120.200 0.010 0.000 2.077 167 E HA 0.025 4.373 4.350 -0.003 0.000 0.193 167 E C 2.788 179.377 176.600 -0.019 0.000 0.989 167 E CA 1.225 57.615 56.400 -0.015 0.000 0.800 167 E CB -0.304 29.394 29.700 -0.004 0.000 0.746 167 E HN 0.366 nan 8.360 nan 0.000 0.452 168 A N 0.013 122.833 122.820 -0.001 0.000 1.968 168 A HA -0.125 4.193 4.320 -0.003 0.000 0.217 168 A C 2.078 179.663 177.584 0.002 0.000 1.169 168 A CA 1.233 53.270 52.037 -0.000 0.000 0.638 168 A CB -0.319 18.685 19.000 0.006 0.000 0.812 168 A HN 0.161 nan 8.150 nan 0.000 0.446 169 M N -1.104 118.506 119.600 0.017 0.000 2.160 169 M HA 0.060 4.538 4.480 -0.003 0.000 0.264 169 M C 2.030 178.308 176.300 -0.037 0.000 1.073 169 M CA 1.416 56.739 55.300 0.038 0.000 1.142 169 M CB -0.316 32.384 32.600 0.167 0.000 1.358 169 M HN 0.347 nan 8.290 nan 0.000 0.422 170 I N -0.072 120.423 120.570 -0.126 0.000 2.385 170 I HA -0.171 3.997 4.170 -0.003 0.000 0.244 170 I C 2.121 178.153 176.117 -0.143 0.000 1.089 170 I CA 0.871 62.045 61.300 -0.210 0.000 1.410 170 I CB -0.110 37.681 38.000 -0.348 0.000 1.117 170 I HN 0.215 nan 8.210 nan 0.000 0.429 171 L N -0.057 121.102 121.223 -0.107 0.000 2.240 171 L HA -0.065 4.273 4.340 -0.003 0.000 0.211 171 L C 2.004 178.846 176.870 -0.047 0.000 1.106 171 L CA 1.268 56.059 54.840 -0.081 0.000 0.793 171 L CB -0.297 41.725 42.059 -0.061 0.000 0.927 171 L HN 0.283 nan 8.230 nan 0.000 0.446 172 E N -0.508 119.671 120.200 -0.035 0.000 2.367 172 E HA 0.124 4.472 4.350 -0.003 0.000 0.204 172 E C 2.030 178.624 176.600 -0.010 0.000 0.840 172 E CA 0.624 57.014 56.400 -0.017 0.000 1.051 172 E CB 0.291 29.984 29.700 -0.011 0.000 1.051 172 E HN 0.313 nan 8.360 nan 0.000 0.509 173 A N 1.314 124.128 122.820 -0.010 0.000 2.132 173 A HA -0.012 4.306 4.320 -0.003 0.000 0.213 173 A C 0.884 178.469 177.584 0.001 0.000 1.154 173 A CA 0.302 52.340 52.037 0.001 0.000 0.753 173 A CB -0.111 18.895 19.000 0.010 0.000 0.826 173 A HN 0.251 nan 8.150 nan 0.000 0.469 174 N N -2.069 116.620 118.700 -0.019 0.000 2.740 174 N HA -0.220 4.518 4.740 -0.003 0.000 0.248 174 N C 0.668 176.183 175.510 0.007 0.000 1.062 174 N CA 1.037 54.073 53.050 -0.023 0.000 0.704 174 N CB -1.419 37.069 38.487 0.003 0.000 0.968 174 N HN 0.565 nan 8.380 nan 0.000 0.547 175 A N -0.890 121.935 122.820 0.009 0.000 2.066 175 A HA 0.034 4.352 4.320 -0.003 0.000 0.218 175 A C 1.949 179.591 177.584 0.098 0.000 1.157 175 A CA 1.094 53.168 52.037 0.062 0.000 0.670 175 A CB -0.484 18.584 19.000 0.113 0.000 0.804 175 A HN 0.494 nan 8.150 nan 0.000 0.453 176 F N -0.066 119.826 119.950 -0.096 0.000 2.084 176 F HA -0.157 4.368 4.527 -0.003 0.000 0.296 176 F C 2.348 178.136 175.800 -0.019 0.000 1.111 176 F CA 1.573 59.536 58.000 -0.062 0.000 1.224 176 F CB 0.094 38.950 39.000 -0.239 0.000 0.991 176 F HN 0.059 nan 8.300 nan 0.000 0.471 177 V N -0.118 119.913 119.914 0.194 0.000 2.407 177 V HA -0.256 3.862 4.120 -0.003 0.000 0.248 177 V C 1.995 178.131 176.094 0.070 0.000 1.055 177 V CA 1.892 64.252 62.300 0.100 0.000 1.049 177 V CB -0.475 31.397 31.823 0.082 0.000 0.662 177 V HN 0.323 nan 8.190 nan 0.000 0.455 178 E N -0.537 119.708 120.200 0.076 0.000 2.276 178 E HA 0.045 4.393 4.350 -0.003 0.000 0.193 178 E C 2.239 178.870 176.600 0.052 0.000 0.983 178 E CA 0.568 57.000 56.400 0.053 0.000 0.861 178 E CB 0.276 30.004 29.700 0.047 0.000 0.817 178 E HN 0.598 nan 8.360 nan 0.000 0.485 179 R N -0.502 120.041 120.500 0.072 0.000 2.302 179 R HA 0.156 4.494 4.340 -0.003 0.000 0.187 179 R C 2.341 178.699 176.300 0.097 0.000 0.904 179 R CA 0.331 56.472 56.100 0.068 0.000 1.105 179 R CB 0.100 30.431 30.300 0.053 0.000 1.239 179 R HN -0.107 nan 8.270 nan 0.000 0.620 180 V N 2.166 122.152 119.914 0.120 0.000 2.358 180 V HA -0.199 3.919 4.120 -0.003 0.000 0.246 180 V C 2.201 178.490 176.094 0.326 0.000 1.047 180 V CA 1.562 63.980 62.300 0.197 0.000 1.035 180 V CB -0.440 31.409 31.823 0.043 0.000 0.658 180 V HN 0.165 nan 8.190 nan 0.000 0.452 181 L N 1.229 122.579 121.223 0.212 0.000 1.988 181 L HA 0.003 4.341 4.340 -0.003 0.000 0.207 181 L C -0.154 176.660 176.870 -0.094 0.000 1.071 181 L CA 2.365 57.138 54.840 -0.111 0.000 0.744 181 L CB -1.735 40.098 42.059 -0.376 0.000 0.893 181 L HN 0.243 nan 8.230 nan 0.000 0.433 182 P HA -0.079 nan 4.420 nan 0.000 0.218 182 P C 1.547 178.886 177.300 0.064 0.000 1.149 182 P CA 1.703 64.799 63.100 -0.007 0.000 0.817 182 P CB -0.414 31.290 31.700 0.008 0.000 0.785 183 G N -0.455 108.413 108.800 0.112 0.000 2.470 183 G HA2 -0.130 3.828 3.960 -0.003 0.000 0.220 183 G HA3 -0.130 3.828 3.960 -0.003 0.000 0.220 183 G C 1.380 176.389 174.900 0.182 0.000 1.121 183 G CA 0.759 45.945 45.100 0.143 0.000 0.766 183 G HN 0.421 nan 8.290 nan 0.000 0.553 184 G N -0.224 108.743 108.800 0.278 0.000 3.434 184 G HA2 0.463 4.421 3.960 -0.003 0.000 0.258 184 G HA3 0.463 4.421 3.960 -0.003 0.000 0.258 184 G C -0.013 175.047 174.900 0.268 0.000 1.128 184 G CA -0.388 44.915 45.100 0.339 0.000 0.792 184 G HN 0.332 nan 8.290 nan 0.000 0.539 185 I N 0.541 121.201 120.570 0.149 0.000 2.447 185 I HA 0.169 4.337 4.170 -0.003 0.000 0.287 185 I C 1.128 177.261 176.117 0.026 0.000 1.023 185 I CA -0.782 60.559 61.300 0.070 0.000 1.083 185 I CB 2.370 40.385 38.000 0.024 0.000 1.245 185 I HN -0.192 nan 8.210 nan 0.000 0.434 186 V N 5.235 125.147 119.914 -0.004 0.000 2.270 186 V HA -0.155 3.963 4.120 -0.003 0.000 0.245 186 V C 1.464 177.544 176.094 -0.023 0.000 1.043 186 V CA 1.445 63.736 62.300 -0.016 0.000 1.014 186 V CB -0.638 31.171 31.823 -0.025 0.000 0.645 186 V HN 0.836 nan 8.190 nan 0.000 0.447 187 R N 1.528 122.001 120.500 -0.044 0.000 2.707 187 R HA 0.242 4.580 4.340 -0.003 0.000 0.270 187 R C -0.084 176.206 176.300 -0.016 0.000 1.083 187 R CA -0.507 55.572 56.100 -0.035 0.000 1.182 187 R CB 0.350 30.618 30.300 -0.053 0.000 1.084 187 R HN 0.105 nan 8.270 nan 0.000 0.528 188 K N 2.519 122.914 120.400 -0.007 0.000 2.211 188 K HA 0.265 4.583 4.320 -0.003 0.000 0.275 188 K C -0.911 175.695 176.600 0.010 0.000 1.024 188 K CA -0.521 55.768 56.287 0.004 0.000 0.887 188 K CB 0.915 33.419 32.500 0.007 0.000 1.084 188 K HN 0.632 nan 8.250 nan 0.000 0.463 189 L N 3.813 125.049 121.223 0.021 0.000 2.367 189 L HA 0.342 4.680 4.340 -0.003 0.000 0.275 189 L C 1.142 178.036 176.870 0.041 0.000 1.129 189 L CA -0.610 54.254 54.840 0.041 0.000 0.839 189 L CB 0.917 43.020 42.059 0.073 0.000 1.133 189 L HN 0.834 nan 8.230 nan 0.000 0.453 190 G N 1.406 110.229 108.800 0.038 0.000 2.664 190 G HA2 -0.019 3.939 3.960 -0.003 0.000 0.242 190 G HA3 -0.019 3.939 3.960 -0.003 0.000 0.242 190 G C 0.476 175.403 174.900 0.045 0.000 1.225 190 G CA -0.458 44.662 45.100 0.034 0.000 0.849 190 G HN 0.752 nan 8.290 nan 0.000 0.581 191 D N 0.019 120.440 120.400 0.034 0.000 2.182 191 D HA -0.130 4.508 4.640 -0.003 0.000 0.201 191 D C 2.389 178.709 176.300 0.033 0.000 0.986 191 D CA 1.358 55.378 54.000 0.034 0.000 0.847 191 D CB 0.102 40.915 40.800 0.022 0.000 0.942 191 D HN 0.714 nan 8.370 nan 0.000 0.467 192 E N 1.368 121.585 120.200 0.028 0.000 2.274 192 E HA -0.162 4.186 4.350 -0.003 0.000 0.194 192 E C 1.389 178.014 176.600 0.041 0.000 0.996 192 E CA 0.815 57.227 56.400 0.020 0.000 0.840 192 E CB -0.304 29.405 29.700 0.014 0.000 0.772 192 E HN 0.368 nan 8.360 nan 0.000 0.491 193 E N -0.242 120.005 120.200 0.078 0.000 2.170 193 E HA -0.029 4.319 4.350 -0.003 0.000 0.191 193 E C 1.877 178.618 176.600 0.234 0.000 0.981 193 E CA 0.815 57.304 56.400 0.150 0.000 0.830 193 E CB -0.060 29.712 29.700 0.121 0.000 0.775 193 E HN 0.149 nan 8.360 nan 0.000 0.470 194 M N 0.832 120.539 119.600 0.179 0.000 2.287 194 M HA 0.074 4.552 4.480 -0.003 0.000 0.266 194 M C 2.011 178.402 176.300 0.150 0.000 1.079 194 M CA 1.018 56.459 55.300 0.235 0.000 1.146 194 M CB -0.153 32.530 32.600 0.137 0.000 1.374 194 M HN 0.043 nan 8.290 nan 0.000 0.435 195 A N 0.962 123.804 122.820 0.037 0.000 1.873 195 A HA -0.118 4.200 4.320 -0.003 0.000 0.218 195 A C -0.356 177.159 177.584 -0.116 0.000 1.193 195 A CA 1.959 53.982 52.037 -0.023 0.000 0.629 195 A CB -2.359 16.617 19.000 -0.040 0.000 0.826 195 A HN 0.449 nan 8.150 nan 0.000 0.447 196 P HA -0.124 nan 4.420 nan 0.000 0.226 196 P C 0.511 177.500 177.300 -0.519 0.000 1.146 196 P CA 0.884 63.651 63.100 -0.554 0.000 0.773 196 P CB -0.173 30.876 31.700 -1.085 0.000 0.772 197 Y N -0.578 119.599 120.300 -0.205 0.000 2.395 197 Y HA -0.009 4.539 4.550 -0.004 0.000 0.293 197 Y C 2.350 178.288 175.900 0.063 0.000 1.123 197 Y CA 0.972 59.059 58.100 -0.022 0.000 1.227 197 Y CB -0.364 38.115 38.460 0.031 0.000 1.012 197 Y HN -0.085 nan 8.280 nan 0.000 0.552 198 R N -0.992 119.599 120.500 0.152 0.000 2.128 198 R HA -0.030 4.308 4.340 -0.003 0.000 0.211 198 R C 2.171 178.505 176.300 0.058 0.000 1.067 198 R CA 1.480 57.664 56.100 0.139 0.000 1.010 198 R CB -0.580 29.772 30.300 0.087 0.000 0.922 198 R HN 0.344 nan 8.270 nan 0.000 0.457 199 T N -0.292 114.235 114.554 -0.045 0.000 2.881 199 T HA -0.024 4.324 4.350 -0.003 0.000 0.270 199 T C -1.058 173.523 174.700 -0.200 0.000 1.068 199 T CA 0.518 62.556 62.100 -0.103 0.000 1.131 199 T CB -1.154 67.643 68.868 -0.118 0.000 0.871 199 T HN 0.111 nan 8.240 nan 0.000 0.479 200 P HA 0.059 nan 4.420 nan 0.000 0.225 200 P C -0.218 176.510 177.300 -0.954 0.000 1.148 200 P CA 0.693 63.365 63.100 -0.713 0.000 0.779 200 P CB -0.246 30.845 31.700 -1.015 0.000 0.780 201 F N -0.856 119.049 119.950 -0.074 0.000 2.622 201 F HA 0.321 4.846 4.527 -0.004 0.000 0.338 201 F C -1.702 174.060 175.800 -0.063 0.000 1.334 201 F CA -2.221 55.726 58.000 -0.089 0.000 1.179 201 F CB 0.984 39.925 39.000 -0.098 0.000 1.471 201 F HN -0.092 nan 8.300 nan 0.000 0.576 202 P HA 0.015 nan 4.420 nan 0.000 0.217 202 P C 0.482 177.800 177.300 0.029 0.000 1.153 202 P CA 0.955 64.069 63.100 0.024 0.000 0.843 202 P CB 0.346 32.038 31.700 -0.012 0.000 0.794 203 T N -4.689 109.880 114.554 0.025 0.000 2.807 203 T HA 0.426 4.774 4.350 -0.003 0.000 0.279 203 T C -2.203 172.504 174.700 0.013 0.000 0.993 203 T CA -2.505 59.603 62.100 0.013 0.000 0.970 203 T CB 1.939 70.808 68.868 0.002 0.000 0.950 203 T HN -0.281 nan 8.240 nan 0.000 0.441 204 P HA -0.294 nan 4.420 nan 0.000 0.230 204 P C 1.297 178.585 177.300 -0.020 0.000 1.150 204 P CA 1.673 64.764 63.100 -0.016 0.000 0.933 204 P CB 0.151 31.843 31.700 -0.014 0.000 0.785 205 E N -0.608 119.587 120.200 -0.009 0.000 2.118 205 E HA -0.191 4.157 4.350 -0.003 0.000 0.195 205 E C 1.979 178.573 176.600 -0.011 0.000 0.992 205 E CA 1.752 58.148 56.400 -0.006 0.000 0.804 205 E CB -0.237 29.464 29.700 0.002 0.000 0.741 205 E HN 0.341 nan 8.360 nan 0.000 0.458 206 S N 0.116 115.819 115.700 0.004 0.000 2.406 206 S HA -0.079 4.389 4.470 -0.003 0.000 0.228 206 S C 1.643 176.306 174.600 0.104 0.000 1.020 206 S CA 0.436 58.656 58.200 0.033 0.000 0.965 206 S CB -0.204 63.024 63.200 0.048 0.000 0.798 206 S HN 0.230 nan 8.310 nan 0.000 0.488 207 R N 0.853 121.357 120.500 0.007 0.000 2.319 207 R HA 0.258 4.596 4.340 -0.003 0.000 0.204 207 R C 2.203 178.324 176.300 -0.298 0.000 0.954 207 R CA -0.082 55.887 56.100 -0.219 0.000 1.066 207 R CB -0.235 29.948 30.300 -0.194 0.000 0.991 207 R HN 0.419 nan 8.270 nan 0.000 0.486 208 R N 1.701 122.067 120.500 -0.223 0.000 2.083 208 R HA -0.094 4.244 4.340 -0.003 0.000 0.237 208 R C -0.776 175.334 176.300 -0.316 0.000 1.137 208 R CA 1.496 57.479 56.100 -0.195 0.000 0.951 208 R CB -0.762 29.495 30.300 -0.072 0.000 0.851 208 R HN 0.111 nan 8.270 nan 0.000 0.434 209 P HA -0.067 nan 4.420 nan 0.000 0.218 209 P C 1.317 178.363 177.300 -0.424 0.000 1.149 209 P CA 0.873 63.523 63.100 -0.750 0.000 0.817 209 P CB 0.032 30.858 31.700 -1.456 0.000 0.785 210 V N -0.447 119.143 119.914 -0.540 0.000 2.407 210 V HA -0.200 3.918 4.120 -0.003 0.000 0.248 210 V C 2.350 178.315 176.094 -0.215 0.000 1.055 210 V CA 1.405 63.478 62.300 -0.378 0.000 1.049 210 V CB -1.225 30.186 31.823 -0.687 0.000 0.662 210 V HN 0.063 nan 8.190 nan 0.000 0.455 211 L N 0.808 121.905 121.223 -0.210 0.000 2.093 211 L HA 0.006 4.344 4.340 -0.003 0.000 0.208 211 L C 2.465 179.331 176.870 -0.007 0.000 1.085 211 L CA 2.111 56.886 54.840 -0.110 0.000 0.755 211 L CB -0.772 41.225 42.059 -0.102 0.000 0.904 211 L HN 0.203 nan 8.230 nan 0.000 0.435 212 A N -0.944 121.853 122.820 -0.039 0.000 1.902 212 A HA -0.200 4.118 4.320 -0.003 0.000 0.217 212 A C 2.099 179.699 177.584 0.028 0.000 1.181 212 A CA 1.721 53.750 52.037 -0.012 0.000 0.623 212 A CB -0.988 17.984 19.000 -0.046 0.000 0.818 212 A HN 0.421 nan 8.150 nan 0.000 0.443 213 F N 0.653 120.599 119.950 -0.006 0.000 2.069 213 F HA -0.078 4.446 4.527 -0.004 0.000 0.298 213 F C -0.158 175.801 175.800 0.266 0.000 1.113 213 F CA 1.623 59.542 58.000 -0.135 0.000 1.214 213 F CB -1.475 37.376 39.000 -0.249 0.000 0.978 213 F HN 0.221 nan 8.300 nan 0.000 0.474 214 P HA -0.161 nan 4.420 nan 0.000 0.220 214 P C 1.073 178.684 177.300 0.520 0.000 1.148 214 P CA 1.565 65.104 63.100 0.731 0.000 0.803 214 P CB -0.226 31.896 31.700 0.703 0.000 0.782 215 R N -0.373 120.349 120.500 0.371 0.000 2.313 215 R HA 0.047 4.385 4.340 -0.003 0.000 0.199 215 R C 1.559 178.030 176.300 0.285 0.000 0.958 215 R CA 0.435 56.706 56.100 0.285 0.000 1.047 215 R CB -0.069 30.352 30.300 0.200 0.000 0.955 215 R HN 0.187 nan 8.270 nan 0.000 0.481 216 E N 0.497 120.908 120.200 0.352 0.000 2.452 216 E HA 0.093 4.441 4.350 -0.003 0.000 0.197 216 E C 0.246 177.212 176.600 0.609 0.000 1.022 216 E CA 0.055 56.675 56.400 0.365 0.000 0.890 216 E CB 0.367 30.137 29.700 0.118 0.000 0.918 216 E HN 0.256 nan 8.360 nan 0.000 0.496 217 L N 4.170 125.800 121.223 0.679 0.000 2.499 217 L HA 0.041 4.379 4.340 -0.003 0.000 0.273 217 L C -1.841 175.146 176.870 0.195 0.000 1.195 217 L CA -1.131 53.983 54.840 0.458 0.000 0.882 217 L CB 0.074 42.319 42.059 0.310 0.000 1.133 217 L HN -0.197 nan 8.230 nan 0.000 0.483 218 P HA 0.184 nan 4.420 nan 0.000 0.256 218 P C -0.683 176.695 177.300 0.130 0.000 1.688 218 P CA 0.309 63.480 63.100 0.118 0.000 1.162 218 P CB -0.188 31.420 31.700 -0.155 0.000 1.870 219 I N 1.294 121.899 120.570 0.057 0.000 2.436 219 I HA 0.472 4.640 4.170 -0.003 0.000 0.289 219 I C 0.474 176.497 176.117 -0.156 0.000 1.010 219 I CA -1.145 60.046 61.300 -0.181 0.000 1.098 219 I CB 1.904 39.452 38.000 -0.754 0.000 1.266 219 I HN 0.167 nan 8.210 nan 0.000 0.434 220 A N 4.723 127.455 122.820 -0.148 0.000 2.466 220 A HA -0.061 4.257 4.320 -0.003 0.000 0.295 220 A C 1.461 178.869 177.584 -0.293 0.000 1.465 220 A CA 0.899 52.826 52.037 -0.183 0.000 0.744 220 A CB -1.870 17.072 19.000 -0.096 0.000 1.098 220 A HN 1.934 nan 8.150 nan 0.000 0.402 221 G N -1.487 106.877 108.800 -0.726 0.000 2.205 221 G HA2 -0.274 3.684 3.960 -0.003 0.000 0.269 221 G HA3 -0.274 3.684 3.960 -0.003 0.000 0.269 221 G C -0.094 174.648 174.900 -0.263 0.000 0.977 221 G CA 1.254 45.852 45.100 -0.836 0.000 0.652 221 G HN 1.378 nan 8.290 nan 0.000 0.539 222 E N 0.809 120.965 120.200 -0.073 0.000 2.248 222 E HA 0.436 4.784 4.350 -0.003 0.000 0.267 222 E C -2.669 174.015 176.600 0.142 0.000 0.877 222 E CA -2.261 54.171 56.400 0.054 0.000 0.759 222 E CB 2.632 32.360 29.700 0.046 0.000 1.182 222 E HN 0.127 nan 8.360 nan 0.000 0.418 223 P HA 0.024 nan 4.420 nan 0.000 0.276 223 P C 0.053 177.476 177.300 0.204 0.000 1.235 223 P CA 0.069 63.278 63.100 0.180 0.000 0.772 223 P CB 1.427 33.256 31.700 0.214 0.000 0.871 224 A N 4.309 127.217 122.820 0.147 0.000 1.978 224 A HA -0.213 4.105 4.320 -0.003 0.000 0.220 224 A C 1.759 179.468 177.584 0.208 0.000 1.170 224 A CA 1.985 54.106 52.037 0.141 0.000 0.636 224 A CB -1.105 17.941 19.000 0.076 0.000 0.810 224 A HN 0.642 nan 8.150 nan 0.000 0.448 225 D N -0.218 120.314 120.400 0.220 0.000 2.224 225 D HA -0.084 4.554 4.640 -0.003 0.000 0.205 225 D C 1.727 178.334 176.300 0.512 0.000 0.965 225 D CA 1.515 55.670 54.000 0.258 0.000 0.852 225 D CB -0.617 40.264 40.800 0.134 0.000 0.947 225 D HN 0.284 nan 8.370 nan 0.000 0.494 226 V N -0.021 120.189 119.914 0.494 0.000 2.379 226 V HA -0.155 3.963 4.120 -0.003 0.000 0.243 226 V C 2.377 178.620 176.094 0.248 0.000 1.035 226 V CA 1.007 63.552 62.300 0.409 0.000 1.035 226 V CB -0.982 31.026 31.823 0.308 0.000 0.673 226 V HN 0.092 nan 8.190 nan 0.000 0.457 227 Y N 1.237 121.616 120.300 0.132 0.000 2.165 227 Y HA -0.262 4.286 4.550 -0.003 0.000 0.286 227 Y C 2.597 178.556 175.900 0.098 0.000 1.155 227 Y CA 2.187 60.331 58.100 0.074 0.000 1.164 227 Y CB 0.109 38.598 38.460 0.049 0.000 0.978 227 Y HN 0.349 nan 8.280 nan 0.000 0.513 228 E N -0.438 119.986 120.200 0.373 0.000 2.072 228 E HA -0.169 4.179 4.350 -0.003 0.000 0.190 228 E C 2.345 179.097 176.600 0.253 0.000 0.982 228 E CA 0.760 57.334 56.400 0.290 0.000 0.803 228 E CB -0.279 29.563 29.700 0.236 0.000 0.755 228 E HN 0.544 nan 8.360 nan 0.000 0.453 229 A N 1.092 124.099 122.820 0.313 0.000 1.972 229 A HA -0.135 4.183 4.320 -0.003 0.000 0.219 229 A C 2.102 179.854 177.584 0.280 0.000 1.169 229 A CA 1.050 53.309 52.037 0.369 0.000 0.635 229 A CB -0.424 18.903 19.000 0.545 0.000 0.810 229 A HN 0.136 nan 8.150 nan 0.000 0.446 230 L N -1.416 119.894 121.223 0.144 0.000 2.375 230 L HA -0.068 4.270 4.340 -0.003 0.000 0.215 230 L C 2.646 179.589 176.870 0.121 0.000 1.108 230 L CA 0.478 55.382 54.840 0.107 0.000 0.830 230 L CB -0.361 41.669 42.059 -0.049 0.000 0.959 230 L HN 0.454 nan 8.230 nan 0.000 0.457 231 Q N -0.196 119.635 119.800 0.053 0.000 2.050 231 Q HA -0.159 4.179 4.340 -0.003 0.000 0.202 231 Q C 2.400 178.473 176.000 0.121 0.000 0.980 231 Q CA 1.939 57.781 55.803 0.065 0.000 0.840 231 Q CB 0.007 28.804 28.738 0.098 0.000 0.898 231 Q HN 0.417 nan 8.270 nan 0.000 0.424 232 S N 0.693 116.481 115.700 0.148 0.000 2.383 232 S HA -0.130 4.338 4.470 -0.003 0.000 0.227 232 S C 2.018 176.695 174.600 0.127 0.000 1.026 232 S CA 0.897 59.181 58.200 0.140 0.000 0.981 232 S CB -0.229 63.073 63.200 0.169 0.000 0.818 232 S HN 0.473 nan 8.310 nan 0.000 0.472 233 A N 1.269 124.189 122.820 0.165 0.000 1.902 233 A HA -0.145 4.173 4.320 -0.003 0.000 0.217 233 A C 1.815 179.349 177.584 -0.084 0.000 1.181 233 A CA 1.630 53.733 52.037 0.110 0.000 0.623 233 A CB -0.793 18.340 19.000 0.222 0.000 0.818 233 A HN 0.543 nan 8.150 nan 0.000 0.443 234 H N -0.901 118.129 119.070 -0.068 0.000 2.470 234 H HA 0.225 4.779 4.556 -0.003 0.000 0.289 234 H C 2.346 177.623 175.328 -0.086 0.000 1.033 234 H CA 1.109 57.073 56.048 -0.141 0.000 1.331 234 H CB 0.017 29.716 29.762 -0.105 0.000 1.414 234 H HN 0.514 nan 8.280 nan 0.000 0.545 235 A N 0.606 123.460 122.820 0.057 0.000 1.898 235 A HA -0.073 4.245 4.320 -0.003 0.000 0.216 235 A C 2.471 180.038 177.584 -0.028 0.000 1.181 235 A CA 1.384 53.433 52.037 0.021 0.000 0.620 235 A CB -0.935 18.088 19.000 0.039 0.000 0.819 235 A HN 0.457 nan 8.150 nan 0.000 0.442 236 A N -0.402 122.400 122.820 -0.031 0.000 1.877 236 A HA -0.029 4.289 4.320 -0.003 0.000 0.216 236 A C 2.132 179.648 177.584 -0.113 0.000 1.186 236 A CA 1.694 53.705 52.037 -0.043 0.000 0.620 236 A CB -0.680 18.321 19.000 0.001 0.000 0.822 236 A HN 0.654 nan 8.150 nan 0.000 0.443 237 L N -0.084 121.024 121.223 -0.192 0.000 2.012 237 L HA -0.130 4.208 4.340 -0.003 0.000 0.210 237 L C 2.701 179.390 176.870 -0.302 0.000 1.073 237 L CA 2.318 56.972 54.840 -0.310 0.000 0.748 237 L CB -0.754 40.953 42.059 -0.586 0.000 0.891 237 L HN 0.358 nan 8.230 nan 0.000 0.431 238 A N -0.718 121.969 122.820 -0.221 0.000 1.940 238 A HA -0.109 4.209 4.320 -0.003 0.000 0.219 238 A C 2.310 179.778 177.584 -0.194 0.000 1.176 238 A CA 1.863 53.775 52.037 -0.208 0.000 0.631 238 A CB -1.050 17.887 19.000 -0.106 0.000 0.814 238 A HN 0.577 nan 8.150 nan 0.000 0.446 239 A N -0.009 122.718 122.820 -0.156 0.000 2.178 239 A HA 0.338 4.656 4.320 -0.003 0.000 0.211 239 A C 1.438 178.916 177.584 -0.176 0.000 1.157 239 A CA 0.749 52.703 52.037 -0.137 0.000 0.780 239 A CB -0.751 18.198 19.000 -0.085 0.000 0.828 239 A HN 0.843 nan 8.150 nan 0.000 0.476 240 S N 0.485 116.030 115.700 -0.259 0.000 2.563 240 S HA 0.219 4.687 4.470 -0.003 0.000 0.284 240 S C 0.814 175.166 174.600 -0.414 0.000 1.331 240 S CA 0.305 58.272 58.200 -0.387 0.000 1.047 240 S CB 0.940 63.704 63.200 -0.727 0.000 0.859 240 S HN 0.722 nan 8.310 nan 0.000 0.514 241 S N 0.398 115.903 115.700 -0.324 0.000 2.559 241 S HA 0.188 4.656 4.470 -0.003 0.000 0.226 241 S C 0.181 174.698 174.600 -0.138 0.000 1.000 241 S CA -0.707 57.376 58.200 -0.196 0.000 0.948 241 S CB -0.707 62.439 63.200 -0.090 0.000 0.870 241 S HN 0.852 nan 8.310 nan 0.000 0.497 242 Y N 1.232 121.525 120.300 -0.012 0.000 2.379 242 Y HA 0.686 5.234 4.550 -0.004 0.000 0.337 242 Y C -3.073 172.868 175.900 0.068 0.000 1.238 242 Y CA -3.605 54.498 58.100 0.004 0.000 1.405 242 Y CB -1.161 37.292 38.460 -0.012 0.000 1.310 242 Y HN -0.117 nan 8.280 nan 0.000 0.569 243 P HA 0.207 nan 4.420 nan 0.000 0.268 243 P C -1.205 176.491 177.300 0.661 0.000 1.205 243 P CA -0.164 63.165 63.100 0.382 0.000 0.771 243 P CB 0.600 32.455 31.700 0.258 0.000 0.858 244 K N 1.753 122.484 120.400 0.552 0.000 2.469 244 K HA 0.668 4.986 4.320 -0.003 0.000 0.254 244 K C -1.525 175.140 176.600 0.109 0.000 0.939 244 K CA -0.884 55.673 56.287 0.450 0.000 0.812 244 K CB 1.952 34.666 32.500 0.358 0.000 1.301 244 K HN 0.164 nan 8.250 nan 0.000 0.433 245 L N 3.151 124.266 121.223 -0.180 0.000 2.446 245 L HA 0.420 4.758 4.340 -0.003 0.000 0.268 245 L C -1.883 174.637 176.870 -0.582 0.000 0.975 245 L CA -0.720 53.742 54.840 -0.630 0.000 0.848 245 L CB 1.537 42.793 42.059 -1.338 0.000 1.225 245 L HN 0.550 nan 8.230 nan 0.000 0.410 246 L N 4.936 125.778 121.223 -0.635 0.000 2.296 246 L HA 0.657 4.995 4.340 -0.003 0.000 0.286 246 L C -1.246 175.272 176.870 -0.588 0.000 1.023 246 L CA 0.200 54.614 54.840 -0.710 0.000 0.812 246 L CB 0.958 42.660 42.059 -0.594 0.000 1.223 246 L HN 0.384 nan 8.230 nan 0.000 0.421 247 F N 2.817 122.611 119.950 -0.260 0.000 2.425 247 F HA 0.698 5.223 4.527 -0.004 0.000 0.331 247 F C 0.659 176.381 175.800 -0.131 0.000 1.085 247 F CA -0.302 57.600 58.000 -0.164 0.000 1.028 247 F CB 2.115 41.047 39.000 -0.114 0.000 1.177 247 F HN 0.471 nan 8.300 nan 0.000 0.487 248 T N 0.972 115.561 114.554 0.058 0.000 2.916 248 T HA 0.728 5.076 4.350 -0.003 0.000 0.305 248 T C -0.395 174.285 174.700 -0.032 0.000 1.119 248 T CA -0.528 61.573 62.100 0.001 0.000 1.008 248 T CB 1.297 70.152 68.868 -0.022 0.000 1.129 248 T HN 0.853 nan 8.240 nan 0.000 0.480 249 G N 1.351 110.130 108.800 -0.036 0.000 2.597 249 G HA2 0.618 4.576 3.960 -0.003 0.000 0.317 249 G HA3 0.618 4.576 3.960 -0.003 0.000 0.317 249 G C -1.244 173.640 174.900 -0.027 0.000 1.230 249 G CA -0.634 44.444 45.100 -0.036 0.000 0.996 249 G HN 0.713 nan 8.290 nan 0.000 0.490 250 E N 0.008 120.201 120.200 -0.011 0.000 2.165 250 E HA 0.476 4.824 4.350 -0.003 0.000 0.266 250 E C -2.076 174.517 176.600 -0.012 0.000 0.889 250 E CA -2.018 54.372 56.400 -0.016 0.000 0.756 250 E CB 2.482 32.174 29.700 -0.013 0.000 1.131 250 E HN 0.130 nan 8.360 nan 0.000 0.411 251 P HA 0.190 nan 4.420 nan 0.000 0.255 251 P C 0.578 177.835 177.300 -0.072 0.000 1.248 251 P CA 0.754 63.824 63.100 -0.049 0.000 0.807 251 P CB 0.294 31.959 31.700 -0.058 0.000 1.150 252 G N 0.298 109.057 108.800 -0.069 0.000 2.598 252 G HA2 -0.059 3.899 3.960 -0.003 0.000 0.244 252 G HA3 -0.059 3.899 3.960 -0.003 0.000 0.244 252 G C 0.438 175.232 174.900 -0.177 0.000 1.302 252 G CA 0.196 45.231 45.100 -0.108 0.000 0.903 252 G HN 0.519 nan 8.290 nan 0.000 0.575 253 A N -2.837 119.801 122.820 -0.303 0.000 1.702 253 A HA 0.640 4.958 4.320 -0.003 0.000 0.151 253 A C 2.142 179.167 177.584 -0.932 0.000 1.611 253 A CA 0.982 52.638 52.037 -0.635 0.000 1.414 253 A CB -0.430 18.222 19.000 -0.580 0.000 1.183 253 A HN 1.140 nan 8.150 nan 0.000 0.917 254 L N 0.765 121.516 121.223 -0.785 0.000 2.141 254 L HA 0.057 4.395 4.340 -0.003 0.000 0.209 254 L C -0.194 176.310 176.870 -0.611 0.000 1.094 254 L CA 0.932 55.332 54.840 -0.734 0.000 0.763 254 L CB -0.017 41.692 42.059 -0.584 0.000 0.908 254 L HN 0.196 nan 8.230 nan 0.000 0.437 255 V N 0.047 119.675 119.914 -0.477 0.000 2.407 255 V HA 0.199 4.317 4.120 -0.003 0.000 0.291 255 V C 0.277 176.265 176.094 -0.177 0.000 1.018 255 V CA -0.749 61.338 62.300 -0.355 0.000 0.842 255 V CB 1.462 33.064 31.823 -0.369 0.000 0.996 255 V HN 0.253 nan 8.190 nan 0.000 0.426 256 S N 5.556 121.205 115.700 -0.086 0.000 2.603 256 S HA 0.382 4.850 4.470 -0.003 0.000 0.268 256 S C -1.701 172.923 174.600 0.040 0.000 1.317 256 S CA -0.885 57.303 58.200 -0.019 0.000 1.012 256 S CB 1.389 64.607 63.200 0.029 0.000 0.926 256 S HN 0.488 nan 8.310 nan 0.000 0.539 257 P HA -0.030 nan 4.420 nan 0.000 0.216 257 P C 1.216 178.540 177.300 0.041 0.000 1.153 257 P CA 1.105 64.215 63.100 0.016 0.000 0.844 257 P CB 0.007 31.705 31.700 -0.003 0.000 0.787 258 E N -1.071 119.166 120.200 0.061 0.000 2.049 258 E HA -0.226 4.122 4.350 -0.003 0.000 0.198 258 E C 1.893 178.564 176.600 0.118 0.000 1.007 258 E CA 1.122 57.569 56.400 0.079 0.000 0.809 258 E CB -0.800 28.955 29.700 0.092 0.000 0.749 258 E HN 0.180 nan 8.360 nan 0.000 0.450 259 F N 1.560 121.523 119.950 0.021 0.000 2.095 259 F HA -0.232 4.293 4.527 -0.003 0.000 0.298 259 F C 2.291 178.142 175.800 0.084 0.000 1.104 259 F CA 1.534 59.550 58.000 0.028 0.000 1.232 259 F CB -0.465 38.509 39.000 -0.043 0.000 0.987 259 F HN -0.041 nan 8.300 nan 0.000 0.475 260 A N -0.118 122.738 122.820 0.060 0.000 1.883 260 A HA -0.298 4.020 4.320 -0.003 0.000 0.217 260 A C 2.161 179.732 177.584 -0.023 0.000 1.186 260 A CA 2.018 54.070 52.037 0.025 0.000 0.624 260 A CB -1.185 17.840 19.000 0.043 0.000 0.822 260 A HN 0.567 nan 8.150 nan 0.000 0.444 261 E N -0.493 119.690 120.200 -0.029 0.000 2.058 261 E HA -0.217 4.131 4.350 -0.003 0.000 0.194 261 E C 2.294 178.856 176.600 -0.063 0.000 0.997 261 E CA 1.429 57.804 56.400 -0.043 0.000 0.801 261 E CB -0.123 29.560 29.700 -0.028 0.000 0.746 261 E HN 0.566 nan 8.360 nan 0.000 0.450 262 R N -0.793 119.662 120.500 -0.075 0.000 2.073 262 R HA -0.131 4.207 4.340 -0.003 0.000 0.234 262 R C 2.314 178.536 176.300 -0.131 0.000 1.134 262 R CA 1.443 57.487 56.100 -0.093 0.000 0.952 262 R CB -0.431 29.824 30.300 -0.075 0.000 0.850 262 R HN 0.258 nan 8.270 nan 0.000 0.433 263 F N 1.156 120.858 119.950 -0.414 0.000 2.102 263 F HA -0.144 4.381 4.527 -0.003 0.000 0.298 263 F C 2.268 177.952 175.800 -0.195 0.000 1.105 263 F CA 1.387 59.150 58.000 -0.394 0.000 1.239 263 F CB -0.485 38.162 39.000 -0.589 0.000 0.991 263 F HN -0.009 nan 8.300 nan 0.000 0.474 264 A N 0.330 123.079 122.820 -0.119 0.000 1.908 264 A HA -0.111 4.207 4.320 -0.003 0.000 0.218 264 A C 2.413 179.881 177.584 -0.192 0.000 1.181 264 A CA 1.978 53.914 52.037 -0.168 0.000 0.627 264 A CB -1.611 17.325 19.000 -0.106 0.000 0.818 264 A HN 0.489 nan 8.150 nan 0.000 0.445 265 A N 0.257 122.986 122.820 -0.151 0.000 1.933 265 A HA -0.110 4.208 4.320 -0.003 0.000 0.218 265 A C 2.490 179.982 177.584 -0.154 0.000 1.175 265 A CA 2.387 54.347 52.037 -0.128 0.000 0.628 265 A CB -0.942 18.002 19.000 -0.093 0.000 0.814 265 A HN 1.073 nan 8.150 nan 0.000 0.444 266 S N -0.681 114.897 115.700 -0.203 0.000 2.428 266 S HA 0.125 4.593 4.470 -0.003 0.000 0.230 266 S C 0.803 175.247 174.600 -0.260 0.000 1.014 266 S CA 0.121 58.194 58.200 -0.212 0.000 0.957 266 S CB -0.647 62.419 63.200 -0.223 0.000 0.784 266 S HN 0.390 nan 8.310 nan 0.000 0.499 267 L N 1.728 122.748 121.223 -0.339 0.000 2.466 267 L HA 0.313 4.650 4.340 -0.003 0.000 0.257 267 L C 0.213 176.955 176.870 -0.212 0.000 1.189 267 L CA -0.504 54.140 54.840 -0.327 0.000 0.813 267 L CB 0.497 42.319 42.059 -0.394 0.000 1.118 267 L HN 0.069 nan 8.230 nan 0.000 0.471 268 T N 1.442 115.877 114.554 -0.199 0.000 2.780 268 T HA 0.245 4.593 4.350 -0.003 0.000 0.294 268 T C 0.314 174.941 174.700 -0.121 0.000 0.949 268 T CA -0.357 61.655 62.100 -0.146 0.000 1.074 268 T CB 0.466 69.246 68.868 -0.148 0.000 0.910 268 T HN 0.544 nan 8.240 nan 0.000 0.501 269 R N -0.383 120.075 120.500 -0.069 0.000 3.422 269 R HA -0.154 4.184 4.340 -0.003 0.000 0.267 269 R C -0.415 175.901 176.300 0.027 0.000 1.074 269 R CA 0.088 56.182 56.100 -0.009 0.000 0.718 269 R CB -2.084 28.224 30.300 0.013 0.000 1.157 269 R HN 0.641 nan 8.270 nan 0.000 0.440 270 C N 0.700 119.987 119.300 -0.022 0.000 2.301 270 C HA 0.778 5.236 4.460 -0.003 0.000 0.323 270 C C 0.683 175.634 174.990 -0.064 0.000 1.265 270 C CA -0.068 58.940 59.018 -0.016 0.000 1.503 270 C CB 0.570 28.282 27.740 -0.046 0.000 2.195 270 C HN 0.534 nan 8.230 nan 0.000 0.477 271 A N 5.232 127.999 122.820 -0.088 0.000 2.304 271 A HA 0.715 5.033 4.320 -0.003 0.000 0.301 271 A C -0.832 176.611 177.584 -0.235 0.000 1.132 271 A CA -0.489 51.464 52.037 -0.140 0.000 0.819 271 A CB 0.673 19.591 19.000 -0.137 0.000 1.094 271 A HN 1.076 nan 8.150 nan 0.000 0.492 272 L N 2.837 123.937 121.223 -0.205 0.000 2.287 272 L HA 0.592 4.930 4.340 -0.003 0.000 0.287 272 L C -0.847 175.874 176.870 -0.248 0.000 1.022 272 L CA -0.118 54.583 54.840 -0.233 0.000 0.814 272 L CB 0.839 42.810 42.059 -0.147 0.000 1.217 272 L HN 0.561 nan 8.230 nan 0.000 0.420 273 I N 5.673 126.030 120.570 -0.354 0.000 2.330 273 I HA 0.407 4.575 4.170 -0.003 0.000 0.289 273 I C -0.039 176.007 176.117 -0.119 0.000 1.001 273 I CA -0.629 60.505 61.300 -0.276 0.000 1.193 273 I CB 0.940 38.651 38.000 -0.481 0.000 1.345 273 I HN 0.513 nan 8.210 nan 0.000 0.461 274 R N 6.286 126.739 120.500 -0.078 0.000 2.202 274 R HA 0.368 4.706 4.340 -0.003 0.000 0.334 274 R C 0.550 176.805 176.300 -0.074 0.000 1.036 274 R CA -0.397 55.665 56.100 -0.063 0.000 0.878 274 R CB 1.378 31.644 30.300 -0.056 0.000 1.067 274 R HN 0.681 nan 8.270 nan 0.000 0.457 275 L N 2.028 123.166 121.223 -0.141 0.000 2.477 275 L HA 0.175 4.513 4.340 -0.003 0.000 0.220 275 L C 1.226 177.883 176.870 -0.355 0.000 1.106 275 L CA 0.507 55.134 54.840 -0.355 0.000 0.851 275 L CB -0.150 41.490 42.059 -0.699 0.000 0.994 275 L HN 1.032 nan 8.230 nan 0.000 0.462 276 G N 0.310 109.012 108.800 -0.164 0.000 2.568 276 G HA2 -0.203 3.755 3.960 -0.003 0.000 0.222 276 G HA3 -0.203 3.755 3.960 -0.003 0.000 0.222 276 G C 0.005 174.921 174.900 0.026 0.000 1.321 276 G CA -0.497 44.577 45.100 -0.043 0.000 0.893 276 G HN 0.407 nan 8.290 nan 0.000 0.569 277 A N 0.106 122.981 122.820 0.092 0.000 2.563 277 A HA 0.598 4.916 4.320 -0.003 0.000 0.256 277 A C 1.231 178.940 177.584 0.209 0.000 1.056 277 A CA 1.999 54.098 52.037 0.104 0.000 0.775 277 A CB -0.662 18.379 19.000 0.069 0.000 0.973 277 A HN 2.647 nan 8.150 nan 0.000 0.516 278 G N 0.870 109.749 108.800 0.131 0.000 2.489 278 G HA2 0.508 4.465 3.960 -0.003 0.000 0.291 278 G HA3 0.508 4.465 3.960 -0.003 0.000 0.291 278 G C -0.610 174.318 174.900 0.046 0.000 1.487 278 G CA -0.525 44.661 45.100 0.143 0.000 0.795 278 G HN 0.651 nan 8.290 nan 0.000 0.513 279 L N -1.480 119.763 121.223 0.033 0.000 2.825 279 L HA 0.480 4.818 4.340 -0.003 0.000 0.222 279 L C 1.709 178.567 176.870 -0.019 0.000 1.823 279 L CA -0.487 54.356 54.840 0.005 0.000 2.706 279 L CB 0.131 42.215 42.059 0.042 0.000 2.541 279 L HN 0.678 nan 8.230 nan 0.000 0.690 280 H N -0.869 118.123 119.070 -0.130 0.000 2.344 280 H HA 0.092 4.646 4.556 -0.003 0.000 0.307 280 H C -0.029 175.078 175.328 -0.368 0.000 1.057 280 H CA 0.969 56.823 56.048 -0.323 0.000 1.373 280 H CB 0.137 29.630 29.762 -0.449 0.000 1.421 280 H HN 0.237 nan 8.280 nan 0.000 0.532 281 Y N 1.699 121.943 120.300 -0.092 0.000 2.636 281 Y HA 0.155 4.703 4.550 -0.004 0.000 0.334 281 Y C 1.010 176.831 175.900 -0.132 0.000 1.286 281 Y CA -0.254 57.744 58.100 -0.171 0.000 1.688 281 Y CB -0.091 38.305 38.460 -0.106 0.000 1.662 281 Y HN 0.183 nan 8.280 nan 0.000 0.465 282 L N 0.231 121.416 121.223 -0.063 0.000 2.201 282 L HA -0.223 4.115 4.340 -0.003 0.000 0.212 282 L C 1.813 178.684 176.870 0.001 0.000 1.105 282 L CA 1.003 55.858 54.840 0.025 0.000 0.775 282 L CB -0.179 41.902 42.059 0.036 0.000 0.913 282 L HN 0.489 nan 8.230 nan 0.000 0.440 283 Q N -0.090 119.660 119.800 -0.083 0.000 2.096 283 Q HA -0.216 4.122 4.340 -0.003 0.000 0.204 283 Q C 2.127 178.071 176.000 -0.093 0.000 0.982 283 Q CA 1.377 57.111 55.803 -0.115 0.000 0.850 283 Q CB -0.175 28.398 28.738 -0.274 0.000 0.901 283 Q HN 0.345 nan 8.270 nan 0.000 0.422 284 E N 0.461 120.610 120.200 -0.084 0.000 2.150 284 E HA -0.146 4.202 4.350 -0.003 0.000 0.193 284 E C 1.126 177.648 176.600 -0.129 0.000 0.985 284 E CA 0.967 57.319 56.400 -0.080 0.000 0.814 284 E CB -0.030 29.647 29.700 -0.040 0.000 0.752 284 E HN 0.447 nan 8.360 nan 0.000 0.466 285 D N -0.523 119.747 120.400 -0.217 0.000 2.271 285 D HA -0.031 4.607 4.640 -0.003 0.000 0.206 285 D C 0.671 176.584 176.300 -0.644 0.000 0.967 285 D CA 0.699 54.416 54.000 -0.472 0.000 0.867 285 D CB 0.256 40.663 40.800 -0.654 0.000 0.960 285 D HN 0.285 nan 8.370 nan 0.000 0.509 286 H N -0.500 118.546 119.070 -0.040 0.000 2.637 286 H HA 0.425 4.979 4.556 -0.003 0.000 0.245 286 H C 1.320 176.615 175.328 -0.056 0.000 1.190 286 H CA -0.195 55.826 56.048 -0.044 0.000 0.934 286 H CB 0.602 30.332 29.762 -0.054 0.000 1.950 286 H HN -0.035 nan 8.280 nan 0.000 0.614 287 A N 0.994 123.818 122.820 0.008 0.000 1.869 287 A HA -0.266 4.052 4.320 -0.003 0.000 0.218 287 A C 2.066 179.672 177.584 0.036 0.000 1.203 287 A CA 2.392 54.436 52.037 0.011 0.000 0.638 287 A CB -0.412 18.581 19.000 -0.012 0.000 0.831 287 A HN 0.347 nan 8.150 nan 0.000 0.450 288 D N -0.992 119.432 120.400 0.039 0.000 2.117 288 D HA 0.024 4.662 4.640 -0.003 0.000 0.197 288 D C 2.195 178.535 176.300 0.067 0.000 0.987 288 D CA 1.491 55.521 54.000 0.051 0.000 0.829 288 D CB -0.139 40.688 40.800 0.045 0.000 0.961 288 D HN 0.426 nan 8.370 nan 0.000 0.460 289 A N -0.015 122.852 122.820 0.079 0.000 1.898 289 A HA -0.121 4.197 4.320 -0.003 0.000 0.216 289 A C 2.199 179.830 177.584 0.078 0.000 1.181 289 A CA 0.919 53.011 52.037 0.091 0.000 0.620 289 A CB -0.660 18.402 19.000 0.102 0.000 0.819 289 A HN 0.262 nan 8.150 nan 0.000 0.442 290 I N -0.442 120.109 120.570 -0.031 0.000 2.163 290 I HA -0.171 3.997 4.170 -0.003 0.000 0.240 290 I C 2.759 178.881 176.117 0.009 0.000 1.081 290 I CA 1.132 62.290 61.300 -0.237 0.000 1.353 290 I CB -0.713 37.045 38.000 -0.404 0.000 1.054 290 I HN 0.387 nan 8.210 nan 0.000 0.407 291 G N 0.891 109.737 108.800 0.076 0.000 2.446 291 G HA2 -0.226 3.732 3.960 -0.003 0.000 0.217 291 G HA3 -0.226 3.732 3.960 -0.003 0.000 0.217 291 G C 1.758 176.742 174.900 0.141 0.000 1.168 291 G CA 0.457 45.639 45.100 0.136 0.000 0.771 291 G HN 0.147 nan 8.290 nan 0.000 0.551 292 R N 0.915 121.486 120.500 0.118 0.000 2.091 292 R HA -0.023 4.315 4.340 -0.003 0.000 0.238 292 R C 2.945 179.335 176.300 0.151 0.000 1.136 292 R CA 1.354 57.525 56.100 0.117 0.000 0.959 292 R CB -1.287 29.070 30.300 0.095 0.000 0.856 292 R HN 0.366 nan 8.270 nan 0.000 0.437 293 S N 0.688 116.503 115.700 0.192 0.000 2.356 293 S HA -0.091 4.377 4.470 -0.003 0.000 0.223 293 S C 2.227 176.983 174.600 0.261 0.000 1.032 293 S CA 1.384 59.724 58.200 0.233 0.000 1.005 293 S CB -0.321 63.103 63.200 0.372 0.000 0.867 293 S HN 0.046 nan 8.310 nan 0.000 0.449 294 V N 2.019 122.109 119.914 0.293 0.000 2.295 294 V HA -0.196 3.922 4.120 -0.003 0.000 0.246 294 V C 2.675 178.941 176.094 0.287 0.000 1.049 294 V CA 1.718 64.210 62.300 0.320 0.000 1.024 294 V CB -1.224 30.763 31.823 0.273 0.000 0.648 294 V HN 0.542 nan 8.190 nan 0.000 0.447 295 A N 0.437 123.375 122.820 0.197 0.000 1.877 295 A HA -0.121 4.197 4.320 -0.003 0.000 0.216 295 A C 2.426 180.074 177.584 0.107 0.000 1.186 295 A CA 2.049 54.161 52.037 0.125 0.000 0.620 295 A CB -1.301 17.764 19.000 0.108 0.000 0.822 295 A HN 0.536 nan 8.150 nan 0.000 0.443 296 G N -1.684 107.199 108.800 0.138 0.000 2.418 296 G HA2 -0.289 3.669 3.960 -0.003 0.000 0.217 296 G HA3 -0.289 3.669 3.960 -0.003 0.000 0.217 296 G C 1.394 176.385 174.900 0.153 0.000 1.158 296 G CA 1.135 46.309 45.100 0.122 0.000 0.771 296 G HN 0.702 nan 8.290 nan 0.000 0.545 297 W N 1.303 122.595 121.300 -0.014 0.000 2.355 297 W HA -0.007 4.652 4.660 -0.002 0.000 0.309 297 W C 2.346 178.814 176.519 -0.085 0.000 1.206 297 W CA 1.391 58.718 57.345 -0.030 0.000 1.284 297 W CB -0.317 29.136 29.460 -0.012 0.000 1.145 297 W HN 0.184 nan 8.180 nan 0.000 0.502 298 I N 0.882 121.348 120.570 -0.173 0.000 2.163 298 I HA -0.341 3.827 4.170 -0.003 0.000 0.243 298 I C 2.643 178.597 176.117 -0.273 0.000 1.085 298 I CA 1.687 62.672 61.300 -0.524 0.000 1.347 298 I CB -1.163 36.494 38.000 -0.572 0.000 1.044 298 I HN 0.108 nan 8.210 nan 0.000 0.408 299 A N 0.917 123.665 122.820 -0.120 0.000 1.908 299 A HA -0.154 4.164 4.320 -0.003 0.000 0.218 299 A C 2.441 179.990 177.584 -0.060 0.000 1.181 299 A CA 2.023 54.023 52.037 -0.062 0.000 0.627 299 A CB -1.486 17.506 19.000 -0.013 0.000 0.818 299 A HN 0.477 nan 8.150 nan 0.000 0.445 300 G N 0.016 108.782 108.800 -0.057 0.000 2.421 300 G HA2 -0.192 3.766 3.960 -0.003 0.000 0.216 300 G HA3 -0.192 3.766 3.960 -0.003 0.000 0.216 300 G C 1.536 176.387 174.900 -0.083 0.000 1.171 300 G CA 1.153 46.225 45.100 -0.046 0.000 0.775 300 G HN 0.478 nan 8.290 nan 0.000 0.543 301 I N 0.653 121.124 120.570 -0.166 0.000 2.179 301 I HA -0.136 4.032 4.170 -0.003 0.000 0.242 301 I C 2.683 178.753 176.117 -0.078 0.000 1.088 301 I CA 1.137 62.344 61.300 -0.155 0.000 1.357 301 I CB -0.144 37.702 38.000 -0.256 0.000 1.051 301 I HN 0.097 nan 8.210 nan 0.000 0.409 302 E N 0.894 121.054 120.200 -0.067 0.000 2.204 302 E HA -0.155 4.193 4.350 -0.003 0.000 0.195 302 E C 2.238 178.821 176.600 -0.027 0.000 0.990 302 E CA 1.236 57.619 56.400 -0.028 0.000 0.821 302 E CB -0.228 29.462 29.700 -0.017 0.000 0.750 302 E HN 0.522 nan 8.360 nan 0.000 0.477 303 A N 0.977 123.777 122.820 -0.032 0.000 2.119 303 A HA -0.067 4.251 4.320 -0.003 0.000 0.217 303 A C 2.331 179.903 177.584 -0.020 0.000 1.153 303 A CA 1.380 53.404 52.037 -0.021 0.000 0.692 303 A CB -0.184 18.805 19.000 -0.018 0.000 0.799 303 A HN 0.204 nan 8.150 nan 0.000 0.458 304 V N -2.030 117.869 119.914 -0.026 0.000 3.307 304 V HA 0.118 4.236 4.120 -0.003 0.000 0.244 304 V C 1.224 177.304 176.094 -0.024 0.000 1.196 304 V CA 0.333 62.620 62.300 -0.023 0.000 1.132 304 V CB -1.103 30.707 31.823 -0.022 0.000 0.875 304 V HN 0.684 nan 8.190 nan 0.000 0.468 305 R N 2.160 122.642 120.500 -0.030 0.000 3.055 305 R HA -0.079 4.259 4.340 -0.003 0.000 0.288 305 R C -2.087 174.197 176.300 -0.027 0.000 0.918 305 R CA 0.390 56.471 56.100 -0.032 0.000 1.161 305 R CB -2.389 27.891 30.300 -0.034 0.000 1.096 305 R HN 0.345 nan 8.270 nan 0.000 0.471 306 P HA 0.053 nan 4.420 nan 0.000 0.275 306 P C -0.850 176.438 177.300 -0.021 0.000 1.228 306 P CA -0.301 62.785 63.100 -0.024 0.000 0.786 306 P CB 0.877 32.561 31.700 -0.027 0.000 0.927 307 Q N 0.000 119.790 119.800 -0.017 0.000 2.315 307 Q HA 0.000 4.338 4.340 -0.003 0.000 0.214 307 Q CA 0.000 55.795 55.803 -0.014 0.000 1.022 307 Q CB 0.000 28.731 28.738 -0.011 0.000 1.108 307 Q HN 0.000 nan 8.270 nan 0.000 0.481