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 1p2a_1_A DATA FIRST_RESID 1 DATA SEQUENCE MENFQKVEKI GEXXXGVVYK ARNKLTGEVV ALKKIRLXXX XXXXXXXAIR DATA SEQUENCE EISLLKELNH PNIVKLLDVI HTENKLYLVF EFLHQDLKKF MDASALTGIP DATA SEQUENCE LPLIKSYLFQ LLQGLAFCHS HRVLHRDLKP QNLLINTEGA IKLADFGLAX DATA SEQUENCE XXXXXXXXXX XXXVTLWYRA PEILLGCKYY STAVDIWSLG CIFAEMVTRR DATA SEQUENCE ALFPGDSEID QLFRIFRTLG TPDEVVWPGV TSMPDYKPSF PKWARQDFSK DATA SEQUENCE VVPPLDEDGR SLLSQMLHYD PNKRISAKAA LAHPFFQDVT KPVPHLRL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.331 176.300 0.051 0.000 1.140 1 M CA 0.000 55.349 55.300 0.082 0.000 0.988 1 M CB 0.000 32.504 32.600 -0.159 0.000 1.302 2 E N -0.219 119.979 120.200 -0.004 0.000 2.516 2 E HA 0.132 4.508 4.350 0.042 0.000 0.199 2 E C 0.950 177.508 176.600 -0.069 0.000 1.069 2 E CA 1.053 57.433 56.400 -0.034 0.000 0.876 2 E CB -0.792 28.887 29.700 -0.036 0.000 0.843 2 E HN 0.557 nan 8.360 nan 0.000 0.530 3 N N -0.008 118.630 118.700 -0.102 0.000 2.457 3 N HA 0.005 4.770 4.740 0.042 0.000 0.180 3 N C -0.538 174.651 175.510 -0.535 0.000 1.050 3 N CA 0.530 53.385 53.050 -0.325 0.000 0.906 3 N CB 0.091 38.308 38.487 -0.450 0.000 0.968 3 N HN 0.183 nan 8.380 nan 0.000 0.445 4 F N 0.743 120.621 119.950 -0.120 0.000 2.458 4 F HA 0.338 4.890 4.527 0.042 0.000 0.330 4 F C 0.620 176.346 175.800 -0.123 0.000 1.082 4 F CA -0.924 57.003 58.000 -0.122 0.000 0.995 4 F CB 1.474 40.386 39.000 -0.148 0.000 1.170 4 F HN -0.238 nan 8.300 nan 0.000 0.478 5 Q N 3.272 123.109 119.800 0.061 0.000 2.325 5 Q HA 0.361 4.726 4.340 0.042 0.000 0.270 5 Q C -1.142 174.857 176.000 -0.002 0.000 1.020 5 Q CA -1.133 54.668 55.803 -0.005 0.000 0.785 5 Q CB 1.557 30.275 28.738 -0.033 0.000 1.259 5 Q HN 0.448 nan 8.270 nan 0.000 0.452 6 K N 1.998 122.369 120.400 -0.048 0.000 2.295 6 K HA 0.146 4.491 4.320 0.042 0.000 0.270 6 K C 0.157 176.747 176.600 -0.016 0.000 1.011 6 K CA 0.100 56.352 56.287 -0.058 0.000 0.953 6 K CB 1.343 33.742 32.500 -0.168 0.000 0.956 6 K HN 0.543 nan 8.250 nan 0.000 0.477 7 V N 1.492 121.416 119.914 0.016 0.000 3.013 7 V HA 0.135 4.280 4.120 0.042 0.000 0.238 7 V C -0.235 175.890 176.094 0.052 0.000 1.161 7 V CA 0.721 63.027 62.300 0.011 0.000 1.170 7 V CB -0.120 31.685 31.823 -0.031 0.000 0.917 7 V HN 0.945 nan 8.190 nan 0.000 0.478 8 E N -0.941 119.326 120.200 0.111 0.000 2.389 8 E HA 0.337 4.712 4.350 0.042 0.000 0.281 8 E C -1.646 175.097 176.600 0.238 0.000 1.111 8 E CA -0.948 55.543 56.400 0.152 0.000 0.869 8 E CB 1.023 30.782 29.700 0.099 0.000 1.259 8 E HN 0.089 nan 8.360 nan 0.000 0.434 9 K N 1.465 121.987 120.400 0.204 0.000 2.249 9 K HA 0.358 4.703 4.320 0.042 0.000 0.280 9 K C 0.522 177.127 176.600 0.008 0.000 1.033 9 K CA 0.079 56.394 56.287 0.046 0.000 0.946 9 K CB 0.750 33.241 32.500 -0.015 0.000 1.005 9 K HN 0.595 nan 8.250 nan 0.000 0.469 10 I N -2.185 118.360 120.570 -0.042 0.000 4.338 10 I HA 0.355 4.550 4.170 0.042 0.000 0.329 10 I C 0.323 176.410 176.117 -0.050 0.000 1.378 10 I CA -0.480 60.820 61.300 -0.000 0.000 1.170 10 I CB 1.321 39.369 38.000 0.079 0.000 1.206 10 I HN 0.527 nan 8.210 nan 0.000 0.432 11 G N 1.447 110.182 108.800 -0.108 0.000 2.733 11 G HA2 0.507 4.492 3.960 0.042 0.000 0.297 11 G HA3 0.507 4.492 3.960 0.042 0.000 0.297 11 G C -1.985 172.836 174.900 -0.132 0.000 1.452 11 G CA -0.315 44.723 45.100 -0.104 0.000 0.940 11 G HN 0.305 nan 8.290 nan 0.000 0.547 17 V N -0.562 119.325 119.914 -0.046 0.000 2.863 17 V HA 0.656 4.801 4.120 0.042 0.000 0.307 17 V C 0.110 176.090 176.094 -0.190 0.000 1.061 17 V CA -0.543 61.660 62.300 -0.161 0.000 1.024 17 V CB 1.552 33.220 31.823 -0.259 0.000 1.049 17 V HN 0.635 nan 8.190 nan 0.000 0.471 18 V N 2.894 122.622 119.914 -0.310 0.000 2.531 18 V HA 0.519 4.664 4.120 0.042 0.000 0.301 18 V C -1.185 174.732 176.094 -0.295 0.000 1.034 18 V CA -0.691 61.508 62.300 -0.168 0.000 0.865 18 V CB 1.393 33.188 31.823 -0.046 0.000 0.995 18 V HN 0.732 nan 8.190 nan 0.000 0.424 19 Y N 1.904 122.258 120.300 0.090 0.000 2.524 19 Y HA 0.539 5.116 4.550 0.045 0.000 0.344 19 Y C 0.233 176.183 175.900 0.083 0.000 1.012 19 Y CA -1.029 57.115 58.100 0.075 0.000 1.068 19 Y CB 1.794 40.286 38.460 0.054 0.000 1.249 19 Y HN 0.500 nan 8.280 nan 0.000 0.468 20 K N 1.922 122.459 120.400 0.229 0.000 2.262 20 K HA 0.771 5.116 4.320 0.042 0.000 0.282 20 K C -1.081 175.535 176.600 0.027 0.000 1.066 20 K CA -0.199 56.128 56.287 0.067 0.000 0.901 20 K CB 0.339 32.818 32.500 -0.035 0.000 1.089 20 K HN 0.812 nan 8.250 nan 0.000 0.476 21 A N 4.142 126.968 122.820 0.010 0.000 2.386 21 A HA 0.628 4.973 4.320 0.042 0.000 0.308 21 A C -1.178 176.429 177.584 0.038 0.000 1.128 21 A CA -0.944 51.124 52.037 0.052 0.000 0.789 21 A CB 1.402 20.478 19.000 0.127 0.000 1.325 21 A HN 0.802 nan 8.150 nan 0.000 0.437 22 R N 1.308 121.842 120.500 0.056 0.000 2.388 22 R HA 0.231 4.596 4.340 0.042 0.000 0.314 22 R C -0.662 175.622 176.300 -0.026 0.000 0.959 22 R CA -0.436 55.665 56.100 0.002 0.000 0.851 22 R CB 0.665 30.940 30.300 -0.042 0.000 1.168 22 R HN 0.776 nan 8.270 nan 0.000 0.472 23 N N 3.988 122.643 118.700 -0.075 0.000 2.406 23 N HA -0.051 4.714 4.740 0.042 0.000 0.274 23 N C 0.056 175.391 175.510 -0.292 0.000 1.249 23 N CA 0.525 53.340 53.050 -0.392 0.000 0.951 23 N CB 0.694 38.984 38.487 -0.329 0.000 1.241 23 N HN 0.653 nan 8.380 nan 0.000 0.485 24 K N 2.536 122.755 120.400 -0.301 0.000 2.242 24 K HA -0.192 4.153 4.320 0.042 0.000 0.206 24 K C 1.457 177.957 176.600 -0.166 0.000 1.045 24 K CA 1.260 57.431 56.287 -0.194 0.000 0.930 24 K CB 0.273 32.666 32.500 -0.180 0.000 0.726 24 K HN 0.537 nan 8.250 nan 0.000 0.462 25 L N -0.346 120.754 121.223 -0.205 0.000 2.194 25 L HA -0.100 4.266 4.340 0.042 0.000 0.197 25 L C 2.617 179.418 176.870 -0.115 0.000 1.106 25 L CA 1.169 55.922 54.840 -0.145 0.000 0.785 25 L CB -0.456 41.514 42.059 -0.148 0.000 0.960 25 L HN 0.258 nan 8.230 nan 0.000 0.465 26 T N -2.521 111.958 114.554 -0.124 0.000 2.897 26 T HA -0.108 4.267 4.350 0.042 0.000 0.271 26 T C 1.460 176.123 174.700 -0.061 0.000 1.084 26 T CA 0.949 63.003 62.100 -0.076 0.000 1.123 26 T CB -0.587 68.246 68.868 -0.059 0.000 0.865 26 T HN 0.622 nan 8.240 nan 0.000 0.496 27 G N 0.836 109.588 108.800 -0.080 0.000 2.168 27 G HA2 -0.289 3.696 3.960 0.042 0.000 0.263 27 G HA3 -0.289 3.696 3.960 0.042 0.000 0.263 27 G C -0.126 174.752 174.900 -0.038 0.000 0.977 27 G CA 0.418 45.483 45.100 -0.059 0.000 0.659 27 G HN 0.932 nan 8.290 nan 0.000 0.533 28 E N 0.268 120.452 120.200 -0.028 0.000 2.313 28 E HA 0.552 4.927 4.350 0.042 0.000 0.272 28 E C 0.650 177.253 176.600 0.004 0.000 1.038 28 E CA -0.112 56.290 56.400 0.003 0.000 0.863 28 E CB 1.461 31.179 29.700 0.030 0.000 1.060 28 E HN 1.074 nan 8.360 nan 0.000 0.402 29 V N 3.524 123.429 119.914 -0.014 0.000 2.481 29 V HA 0.796 4.941 4.120 0.042 0.000 0.286 29 V C -0.058 176.016 176.094 -0.033 0.000 1.042 29 V CA -0.117 62.128 62.300 -0.092 0.000 0.928 29 V CB 0.814 32.485 31.823 -0.253 0.000 0.986 29 V HN 0.643 nan 8.190 nan 0.000 0.462 30 V N 1.573 121.484 119.914 -0.004 0.000 3.103 30 V HA 1.056 5.201 4.120 0.042 0.000 0.311 30 V C 0.001 176.195 176.094 0.167 0.000 1.322 30 V CA -0.589 61.793 62.300 0.138 0.000 1.063 30 V CB 1.337 33.262 31.823 0.169 0.000 1.090 30 V HN 1.798 nan 8.190 nan 0.000 0.462 31 A N 1.075 124.059 122.820 0.273 0.000 2.318 31 A HA 0.864 5.209 4.320 0.042 0.000 0.317 31 A C -0.867 176.860 177.584 0.238 0.000 1.159 31 A CA -0.595 51.621 52.037 0.299 0.000 0.799 31 A CB 0.792 19.996 19.000 0.340 0.000 1.194 31 A HN 0.913 nan 8.150 nan 0.000 0.479 32 L N 2.351 123.693 121.223 0.198 0.000 2.296 32 L HA 0.455 4.821 4.340 0.042 0.000 0.286 32 L C 0.243 177.264 176.870 0.252 0.000 1.023 32 L CA -0.442 54.489 54.840 0.151 0.000 0.812 32 L CB 1.749 43.852 42.059 0.074 0.000 1.223 32 L HN 0.751 nan 8.230 nan 0.000 0.421 33 K N 4.485 125.027 120.400 0.238 0.000 2.263 33 K HA 0.270 4.615 4.320 0.042 0.000 0.272 33 K C -0.624 176.082 176.600 0.176 0.000 1.033 33 K CA -0.625 55.792 56.287 0.218 0.000 0.884 33 K CB 0.996 33.675 32.500 0.299 0.000 1.107 33 K HN 0.370 nan 8.250 nan 0.000 0.460 34 K N 6.245 126.748 120.400 0.171 0.000 2.253 34 K HA 0.302 4.647 4.320 0.042 0.000 0.277 34 K C -0.922 175.642 176.600 -0.058 0.000 1.053 34 K CA -0.436 55.884 56.287 0.054 0.000 0.892 34 K CB 0.548 33.210 32.500 0.270 0.000 1.102 34 K HN 0.572 nan 8.250 nan 0.000 0.469 35 I N 4.286 124.749 120.570 -0.177 0.000 2.509 35 I HA 0.370 4.565 4.170 0.042 0.000 0.293 35 I C 0.550 176.582 176.117 -0.141 0.000 1.020 35 I CA -0.729 60.501 61.300 -0.117 0.000 1.088 35 I CB 2.128 40.076 38.000 -0.088 0.000 1.267 35 I HN 0.692 nan 8.210 nan 0.000 0.430 36 R N 3.744 124.194 120.500 -0.082 0.000 2.712 36 R HA 0.403 4.768 4.340 0.042 0.000 0.132 36 R C 0.264 176.538 176.300 -0.042 0.000 1.923 36 R CA -0.470 55.592 56.100 -0.064 0.000 1.539 36 R CB -0.110 30.166 30.300 -0.040 0.000 1.362 36 R HN 0.529 nan 8.270 nan 0.000 0.472 49 I N 0.149 120.706 120.570 -0.021 0.000 2.571 49 I HA 0.625 4.821 4.170 0.042 0.000 0.289 49 I C 0.044 176.151 176.117 -0.017 0.000 1.115 49 I CA -0.729 60.563 61.300 -0.013 0.000 1.045 49 I CB 1.724 39.721 38.000 -0.005 0.000 1.238 49 I HN 0.296 nan 8.210 nan 0.000 0.424 50 R N 4.600 125.093 120.500 -0.011 0.000 2.823 50 R HA 0.194 4.560 4.340 0.042 0.000 0.250 50 R C 1.179 177.475 176.300 -0.007 0.000 1.332 50 R CA 0.123 56.216 56.100 -0.011 0.000 1.259 50 R CB -0.559 29.738 30.300 -0.005 0.000 1.225 50 R HN 0.684 nan 8.270 nan 0.000 0.545 51 E N 0.781 120.978 120.200 -0.004 0.000 2.267 51 E HA -0.171 4.204 4.350 0.042 0.000 0.197 51 E C 1.173 177.770 176.600 -0.004 0.000 0.998 51 E CA 0.914 57.315 56.400 0.001 0.000 0.830 51 E CB 0.074 29.780 29.700 0.009 0.000 0.751 51 E HN 0.450 nan 8.360 nan 0.000 0.491 52 I N 0.503 121.068 120.570 -0.008 0.000 2.439 52 I HA -0.218 3.977 4.170 0.042 0.000 0.251 52 I C 2.481 178.587 176.117 -0.018 0.000 1.139 52 I CA 0.952 62.246 61.300 -0.011 0.000 1.438 52 I CB -0.239 37.749 38.000 -0.019 0.000 1.085 52 I HN 0.159 nan 8.210 nan 0.000 0.427 53 S N 1.140 116.831 115.700 -0.015 0.000 2.399 53 S HA -0.186 4.309 4.470 0.042 0.000 0.231 53 S C 1.943 176.537 174.600 -0.011 0.000 1.022 53 S CA 0.851 59.044 58.200 -0.012 0.000 0.983 53 S CB -0.636 62.561 63.200 -0.005 0.000 0.803 53 S HN 0.362 nan 8.310 nan 0.000 0.480 54 L N 1.203 122.419 121.223 -0.011 0.000 2.095 54 L HA 0.287 4.652 4.340 0.042 0.000 0.204 54 L C 2.312 179.160 176.870 -0.035 0.000 1.080 54 L CA 1.235 56.067 54.840 -0.012 0.000 0.759 54 L CB -0.548 41.508 42.059 -0.005 0.000 0.914 54 L HN 0.296 nan 8.230 nan 0.000 0.439 55 L N -0.331 120.863 121.223 -0.048 0.000 2.129 55 L HA -0.258 4.107 4.340 0.042 0.000 0.212 55 L C 2.627 179.462 176.870 -0.058 0.000 1.087 55 L CA 1.127 55.915 54.840 -0.087 0.000 0.757 55 L CB -0.743 41.270 42.059 -0.076 0.000 0.896 55 L HN 0.287 nan 8.230 nan 0.000 0.434 56 K N 0.222 120.604 120.400 -0.031 0.000 2.103 56 K HA -0.177 4.168 4.320 0.042 0.000 0.207 56 K C 1.817 178.412 176.600 -0.009 0.000 1.048 56 K CA 1.406 57.681 56.287 -0.019 0.000 0.930 56 K CB 0.025 32.512 32.500 -0.021 0.000 0.716 56 K HN 0.288 nan 8.250 nan 0.000 0.444 57 E N 0.377 120.571 120.200 -0.009 0.000 2.435 57 E HA -0.074 4.302 4.350 0.042 0.000 0.195 57 E C 0.376 176.982 176.600 0.011 0.000 1.029 57 E CA -0.032 56.372 56.400 0.007 0.000 0.865 57 E CB -0.094 29.616 29.700 0.016 0.000 0.833 57 E HN 0.067 nan 8.360 nan 0.000 0.510 58 L N 2.759 123.969 121.223 -0.022 0.000 2.400 58 L HA 0.045 4.410 4.340 0.042 0.000 0.262 58 L C -0.550 176.377 176.870 0.095 0.000 1.309 58 L CA 0.373 55.215 54.840 0.003 0.000 1.186 58 L CB -0.920 41.065 42.059 -0.122 0.000 1.375 58 L HN -0.136 nan 8.230 nan 0.000 0.433 59 N N 2.713 121.475 118.700 0.103 0.000 2.400 59 N HA 0.369 5.134 4.740 0.042 0.000 0.288 59 N C -1.183 174.196 175.510 -0.219 0.000 1.024 59 N CA -0.695 52.347 53.050 -0.012 0.000 0.894 59 N CB 0.856 39.333 38.487 -0.017 0.000 1.173 59 N HN 0.451 nan 8.380 nan 0.000 0.487 60 H N 2.869 121.714 119.070 -0.375 0.000 3.085 60 H HA 0.155 4.737 4.556 0.042 0.000 0.356 60 H C -2.341 172.824 175.328 -0.273 0.000 1.178 60 H CA -1.468 54.242 56.048 -0.563 0.000 1.214 60 H CB 2.417 31.596 29.762 -0.971 0.000 1.881 60 H HN 0.371 nan 8.280 nan 0.000 0.538 61 P HA -0.117 nan 4.420 nan 0.000 0.220 61 P C -0.026 177.276 177.300 0.005 0.000 1.144 61 P CA 1.220 64.199 63.100 -0.201 0.000 0.800 61 P CB 0.359 31.880 31.700 -0.299 0.000 0.772 62 N N -0.732 118.146 118.700 0.297 0.000 2.273 62 N HA 0.275 5.041 4.740 0.042 0.000 0.231 62 N C -0.122 175.455 175.510 0.112 0.000 1.134 62 N CA -0.114 53.047 53.050 0.185 0.000 0.856 62 N CB 0.235 38.822 38.487 0.167 0.000 1.068 62 N HN 0.163 nan 8.380 nan 0.000 0.510 63 I N 0.781 121.426 120.570 0.125 0.000 2.478 63 I HA 0.221 4.416 4.170 0.042 0.000 0.287 63 I C -0.316 175.852 176.117 0.085 0.000 1.042 63 I CA -1.087 60.287 61.300 0.123 0.000 1.067 63 I CB 2.279 40.346 38.000 0.111 0.000 1.233 63 I HN -0.241 nan 8.210 nan 0.000 0.431 64 V N 6.167 126.128 119.914 0.078 0.000 2.584 64 V HA -0.082 4.063 4.120 0.042 0.000 0.303 64 V C 0.687 176.852 176.094 0.118 0.000 1.035 64 V CA 0.251 62.581 62.300 0.050 0.000 1.172 64 V CB 0.299 32.098 31.823 -0.040 0.000 0.896 64 V HN 0.669 nan 8.190 nan 0.000 0.486 65 K N 4.555 125.039 120.400 0.140 0.000 2.322 65 K HA 0.279 4.624 4.320 0.042 0.000 0.283 65 K C -0.515 176.272 176.600 0.312 0.000 1.042 65 K CA -0.755 55.633 56.287 0.168 0.000 0.958 65 K CB 0.726 33.286 32.500 0.100 0.000 0.984 65 K HN 0.509 nan 8.250 nan 0.000 0.473 66 L N 6.397 127.774 121.223 0.258 0.000 2.283 66 L HA 0.113 4.478 4.340 0.042 0.000 0.287 66 L C 0.156 177.007 176.870 -0.032 0.000 1.073 66 L CA 0.023 54.915 54.840 0.086 0.000 0.822 66 L CB 0.650 42.724 42.059 0.024 0.000 1.186 66 L HN 0.796 nan 8.230 nan 0.000 0.436 67 L N 3.558 124.738 121.223 -0.073 0.000 2.049 67 L HA 0.233 4.598 4.340 0.042 0.000 0.203 67 L C 0.613 177.451 176.870 -0.055 0.000 1.074 67 L CA 1.155 55.979 54.840 -0.027 0.000 0.749 67 L CB -0.560 41.510 42.059 0.019 0.000 0.907 67 L HN 0.661 nan 8.230 nan 0.000 0.439 68 D N -2.563 117.764 120.400 -0.121 0.000 2.615 68 D HA 0.461 5.126 4.640 0.042 0.000 0.267 68 D C -1.340 174.872 176.300 -0.147 0.000 1.236 68 D CA -0.283 53.664 54.000 -0.088 0.000 0.839 68 D CB 3.128 43.920 40.800 -0.014 0.000 1.380 68 D HN -0.379 nan 8.370 nan 0.000 0.433 69 V N 1.648 121.516 119.914 -0.076 0.000 2.447 69 V HA 0.396 4.541 4.120 0.042 0.000 0.292 69 V C -0.316 175.788 176.094 0.017 0.000 1.021 69 V CA -0.531 61.733 62.300 -0.060 0.000 0.850 69 V CB 1.473 33.265 31.823 -0.052 0.000 1.005 69 V HN 0.363 nan 8.190 nan 0.000 0.426 70 I N 4.821 125.425 120.570 0.056 0.000 2.371 70 I HA 0.362 4.557 4.170 0.042 0.000 0.282 70 I C -0.461 175.787 176.117 0.220 0.000 1.031 70 I CA -0.520 60.856 61.300 0.128 0.000 1.180 70 I CB 0.875 38.945 38.000 0.116 0.000 1.336 70 I HN 0.607 nan 8.210 nan 0.000 0.467 71 H N 5.649 124.755 119.070 0.060 0.000 2.597 71 H HA 0.569 5.150 4.556 0.042 0.000 0.303 71 H C -1.089 174.274 175.328 0.059 0.000 1.057 71 H CA -0.257 55.817 56.048 0.043 0.000 1.261 71 H CB 0.869 30.639 29.762 0.013 0.000 1.397 71 H HN 0.496 nan 8.280 nan 0.000 0.461 72 T N 5.400 120.004 114.554 0.083 0.000 2.923 72 T HA 0.275 4.650 4.350 0.042 0.000 0.311 72 T C -0.495 174.210 174.700 0.007 0.000 1.183 72 T CA -0.807 61.272 62.100 -0.036 0.000 1.020 72 T CB 2.107 71.015 68.868 0.068 0.000 1.165 72 T HN 0.679 nan 8.240 nan 0.000 0.482 73 E N 1.925 122.098 120.200 -0.046 0.000 3.333 73 E HA -0.267 4.109 4.350 0.042 0.000 0.342 73 E C 0.076 176.691 176.600 0.025 0.000 1.501 73 E CA 1.135 57.534 56.400 -0.001 0.000 1.770 73 E CB -0.798 28.928 29.700 0.043 0.000 1.817 73 E HN 0.837 nan 8.360 nan 0.000 0.485 74 N N 1.856 120.583 118.700 0.044 0.000 2.453 74 N HA 0.167 4.932 4.740 0.042 0.000 0.270 74 N C -0.501 175.021 175.510 0.021 0.000 1.195 74 N CA -0.008 53.072 53.050 0.049 0.000 0.902 74 N CB 0.457 38.961 38.487 0.029 0.000 1.186 74 N HN 0.094 nan 8.380 nan 0.000 0.510 75 K N 0.620 121.032 120.400 0.020 0.000 2.480 75 K HA 0.505 4.850 4.320 0.042 0.000 0.258 75 K C -1.667 174.855 176.600 -0.130 0.000 0.990 75 K CA -0.875 55.324 56.287 -0.146 0.000 0.857 75 K CB 2.413 34.726 32.500 -0.312 0.000 1.384 75 K HN -0.145 nan 8.250 nan 0.000 0.446 76 L N 2.123 123.149 121.223 -0.329 0.000 2.446 76 L HA 0.433 4.798 4.340 0.042 0.000 0.268 76 L C -1.998 174.677 176.870 -0.326 0.000 0.975 76 L CA -0.290 54.423 54.840 -0.213 0.000 0.848 76 L CB 0.846 42.796 42.059 -0.183 0.000 1.225 76 L HN 0.494 nan 8.230 nan 0.000 0.410 77 Y N 5.275 125.562 120.300 -0.021 0.000 2.341 77 Y HA 0.633 5.208 4.550 0.041 0.000 0.337 77 Y C -0.335 175.482 175.900 -0.138 0.000 1.014 77 Y CA -0.683 57.375 58.100 -0.071 0.000 1.111 77 Y CB 1.611 40.003 38.460 -0.112 0.000 1.194 77 Y HN 0.371 nan 8.280 nan 0.000 0.462 78 L N 4.622 125.829 121.223 -0.027 0.000 2.305 78 L HA 0.553 4.918 4.340 0.042 0.000 0.284 78 L C -0.899 175.731 176.870 -0.399 0.000 1.013 78 L CA -1.104 53.568 54.840 -0.279 0.000 0.819 78 L CB 1.344 43.209 42.059 -0.324 0.000 1.227 78 L HN 0.330 nan 8.230 nan 0.000 0.417 79 V N 3.642 123.282 119.914 -0.456 0.000 2.383 79 V HA 0.412 4.557 4.120 0.042 0.000 0.275 79 V C -0.230 175.639 176.094 -0.375 0.000 1.036 79 V CA -0.169 61.932 62.300 -0.332 0.000 0.889 79 V CB 0.806 32.485 31.823 -0.240 0.000 0.985 79 V HN 0.386 nan 8.190 nan 0.000 0.459 80 F N 1.564 121.534 119.950 0.033 0.000 2.618 80 F HA 0.482 5.037 4.527 0.046 0.000 0.332 80 F C 0.550 176.403 175.800 0.087 0.000 1.061 80 F CA -1.113 56.920 58.000 0.055 0.000 0.974 80 F CB 1.276 40.309 39.000 0.055 0.000 1.310 80 F HN 0.551 nan 8.300 nan 0.000 0.491 81 E N 1.127 121.524 120.200 0.329 0.000 2.398 81 E HA 0.134 4.509 4.350 0.042 0.000 0.263 81 E C -1.604 175.140 176.600 0.239 0.000 1.046 81 E CA -0.248 56.287 56.400 0.224 0.000 0.908 81 E CB 0.722 30.514 29.700 0.154 0.000 0.963 81 E HN 0.468 nan 8.360 nan 0.000 0.431 82 F N 4.974 124.956 119.950 0.052 0.000 2.426 82 F HA 0.420 4.974 4.527 0.045 0.000 0.348 82 F C -1.764 174.004 175.800 -0.052 0.000 1.124 82 F CA -0.904 57.090 58.000 -0.009 0.000 1.008 82 F CB 0.710 39.691 39.000 -0.033 0.000 1.139 82 F HN 0.384 nan 8.300 nan 0.000 0.452 83 L N 5.757 126.533 121.223 -0.744 0.000 2.334 83 L HA 0.373 4.738 4.340 0.042 0.000 0.272 83 L C 0.675 176.906 176.870 -1.065 0.000 1.020 83 L CA -0.357 54.129 54.840 -0.590 0.000 0.812 83 L CB 1.463 43.344 42.059 -0.298 0.000 1.264 83 L HN 0.658 nan 8.230 nan 0.000 0.439 84 H N -0.689 118.063 119.070 -0.530 0.000 2.470 84 H HA 0.138 4.718 4.556 0.040 0.000 0.289 84 H C 0.004 175.197 175.328 -0.226 0.000 1.033 84 H CA 0.627 56.473 56.048 -0.337 0.000 1.331 84 H CB 0.300 30.027 29.762 -0.059 0.000 1.414 84 H HN 0.482 nan 8.280 nan 0.000 0.545 85 Q N 0.980 120.707 119.800 -0.120 0.000 2.340 85 Q HA 0.207 4.572 4.340 0.042 0.000 0.276 85 Q C -1.665 174.262 176.000 -0.122 0.000 1.048 85 Q CA -1.081 54.670 55.803 -0.086 0.000 0.832 85 Q CB 1.911 30.632 28.738 -0.027 0.000 1.373 85 Q HN 0.268 nan 8.270 nan 0.000 0.409 86 D N 1.791 122.140 120.400 -0.085 0.000 2.294 86 D HA 0.104 4.769 4.640 0.042 0.000 0.250 86 D C 0.682 176.966 176.300 -0.026 0.000 1.058 86 D CA -0.686 53.258 54.000 -0.093 0.000 0.950 86 D CB 0.949 41.694 40.800 -0.092 0.000 1.158 86 D HN 0.504 nan 8.370 nan 0.000 0.453 87 L N 0.741 121.935 121.223 -0.048 0.000 2.191 87 L HA -0.079 4.286 4.340 0.042 0.000 0.212 87 L C 2.017 178.950 176.870 0.105 0.000 1.103 87 L CA 1.825 56.693 54.840 0.047 0.000 0.769 87 L CB -0.762 41.281 42.059 -0.028 0.000 0.908 87 L HN 0.655 nan 8.230 nan 0.000 0.438 88 K N -0.249 120.173 120.400 0.037 0.000 2.001 88 K HA -0.248 4.098 4.320 0.042 0.000 0.208 88 K C 2.310 178.952 176.600 0.070 0.000 1.048 88 K CA 1.791 58.106 56.287 0.047 0.000 0.932 88 K CB -0.210 32.293 32.500 0.006 0.000 0.715 88 K HN 0.241 nan 8.250 nan 0.000 0.437 89 K N -0.482 119.960 120.400 0.069 0.000 2.103 89 K HA -0.181 4.164 4.320 0.042 0.000 0.207 89 K C 1.961 178.644 176.600 0.139 0.000 1.048 89 K CA 1.446 57.782 56.287 0.081 0.000 0.930 89 K CB -0.228 32.312 32.500 0.067 0.000 0.716 89 K HN 0.164 nan 8.250 nan 0.000 0.444 90 F N 1.197 121.156 119.950 0.015 0.000 2.186 90 F HA -0.063 4.499 4.527 0.060 0.000 0.299 90 F C 1.820 177.652 175.800 0.054 0.000 1.090 90 F CA 1.292 59.315 58.000 0.039 0.000 1.307 90 F CB -0.077 38.961 39.000 0.062 0.000 1.019 90 F HN -0.005 nan 8.300 nan 0.000 0.489 91 M N -0.234 119.370 119.600 0.007 0.000 2.132 91 M HA -0.187 4.318 4.480 0.042 0.000 0.263 91 M C 1.619 177.863 176.300 -0.095 0.000 1.065 91 M CA 1.649 56.899 55.300 -0.084 0.000 1.122 91 M CB -0.600 32.019 32.600 0.032 0.000 1.365 91 M HN 0.007 nan 8.290 nan 0.000 0.411 92 D N 0.733 121.114 120.400 -0.033 0.000 2.178 92 D HA -0.048 4.617 4.640 0.042 0.000 0.202 92 D C 1.860 178.130 176.300 -0.050 0.000 0.974 92 D CA 1.289 55.274 54.000 -0.024 0.000 0.841 92 D CB -0.163 40.642 40.800 0.009 0.000 0.953 92 D HN 0.322 nan 8.370 nan 0.000 0.478 93 A N 0.145 122.923 122.820 -0.070 0.000 2.168 93 A HA -0.002 4.344 4.320 0.042 0.000 0.215 93 A C 2.036 179.534 177.584 -0.144 0.000 1.152 93 A CA 0.832 52.827 52.037 -0.070 0.000 0.716 93 A CB 0.082 19.074 19.000 -0.013 0.000 0.794 93 A HN 0.084 nan 8.150 nan 0.000 0.465 94 S N -1.088 114.468 115.700 -0.240 0.000 2.559 94 S HA 0.392 4.887 4.470 0.042 0.000 0.226 94 S C 1.869 176.382 174.600 -0.144 0.000 1.000 94 S CA 0.299 58.350 58.200 -0.248 0.000 0.948 94 S CB 0.324 63.255 63.200 -0.449 0.000 0.870 94 S HN 0.713 nan 8.310 nan 0.000 0.497 95 A N 2.300 125.057 122.820 -0.105 0.000 1.915 95 A HA -0.173 4.172 4.320 0.042 0.000 0.220 95 A C 1.881 179.432 177.584 -0.055 0.000 1.198 95 A CA 1.649 53.646 52.037 -0.066 0.000 0.647 95 A CB -0.762 18.212 19.000 -0.042 0.000 0.825 95 A HN 0.511 nan 8.150 nan 0.000 0.456 96 L N -2.082 119.112 121.223 -0.048 0.000 2.162 96 L HA -0.045 4.320 4.340 0.042 0.000 0.205 96 L C 2.813 179.659 176.870 -0.040 0.000 1.086 96 L CA 1.543 56.360 54.840 -0.038 0.000 0.778 96 L CB -0.629 41.414 42.059 -0.027 0.000 0.928 96 L HN 0.549 nan 8.230 nan 0.000 0.446 97 T N -0.967 113.558 114.554 -0.048 0.000 2.852 97 T HA 0.209 4.585 4.350 0.042 0.000 0.256 97 T C 0.855 175.525 174.700 -0.051 0.000 1.038 97 T CA 0.924 62.997 62.100 -0.044 0.000 1.141 97 T CB -0.115 68.728 68.868 -0.041 0.000 0.869 97 T HN 0.510 nan 8.240 nan 0.000 0.439 98 G N 0.910 109.667 108.800 -0.072 0.000 3.055 98 G HA2 -0.092 3.893 3.960 0.042 0.000 0.686 98 G HA3 -0.092 3.893 3.960 0.042 0.000 0.686 98 G C -0.546 174.311 174.900 -0.071 0.000 1.087 98 G CA -0.484 44.575 45.100 -0.069 0.000 0.779 98 G HN 0.615 nan 8.290 nan 0.000 0.599 99 I N 4.523 125.046 120.570 -0.078 0.000 2.662 99 I HA 0.110 4.305 4.170 0.042 0.000 0.285 99 I C -0.974 175.143 176.117 0.000 0.000 1.161 99 I CA -1.101 60.170 61.300 -0.048 0.000 1.415 99 I CB 0.601 38.606 38.000 0.009 0.000 1.385 99 I HN 0.336 nan 8.210 nan 0.000 0.552 100 P HA -0.079 nan 4.420 nan 0.000 0.265 100 P C 0.615 177.926 177.300 0.018 0.000 1.193 100 P CA -0.294 62.809 63.100 0.006 0.000 0.765 100 P CB 1.042 32.742 31.700 0.000 0.000 0.823 101 L N 6.074 127.317 121.223 0.033 0.000 2.043 101 L HA -0.126 4.239 4.340 0.042 0.000 0.212 101 L C -0.890 175.997 176.870 0.028 0.000 1.075 101 L CA 2.584 57.466 54.840 0.071 0.000 0.752 101 L CB -2.309 39.797 42.059 0.079 0.000 0.891 101 L HN 0.326 nan 8.230 nan 0.000 0.432 102 P HA -0.171 nan 4.420 nan 0.000 0.216 102 P C 1.907 179.158 177.300 -0.081 0.000 1.150 102 P CA 1.160 64.222 63.100 -0.062 0.000 0.837 102 P CB -0.071 31.593 31.700 -0.061 0.000 0.786 103 L N -1.094 120.070 121.223 -0.100 0.000 2.109 103 L HA -0.060 4.305 4.340 0.042 0.000 0.207 103 L C 2.137 178.840 176.870 -0.279 0.000 1.086 103 L CA 1.535 56.227 54.840 -0.247 0.000 0.760 103 L CB -1.017 40.907 42.059 -0.225 0.000 0.910 103 L HN -0.126 nan 8.230 nan 0.000 0.437 104 I N -0.486 120.060 120.570 -0.039 0.000 2.142 104 I HA -0.345 3.850 4.170 0.042 0.000 0.240 104 I C 2.556 178.792 176.117 0.198 0.000 1.078 104 I CA 1.618 63.002 61.300 0.140 0.000 1.343 104 I CB -0.336 37.818 38.000 0.256 0.000 1.046 104 I HN 0.290 nan 8.210 nan 0.000 0.405 105 K N 0.529 121.025 120.400 0.159 0.000 2.009 105 K HA -0.255 4.091 4.320 0.042 0.000 0.210 105 K C 2.369 179.104 176.600 0.225 0.000 1.049 105 K CA 2.101 58.493 56.287 0.174 0.000 0.929 105 K CB -0.219 32.204 32.500 -0.128 0.000 0.714 105 K HN 0.141 nan 8.250 nan 0.000 0.440 106 S N -0.545 115.202 115.700 0.078 0.000 2.359 106 S HA -0.199 4.297 4.470 0.042 0.000 0.223 106 S C 1.970 176.732 174.600 0.270 0.000 1.039 106 S CA 1.358 59.619 58.200 0.102 0.000 1.042 106 S CB -0.483 62.715 63.200 -0.003 0.000 0.915 106 S HN 0.398 nan 8.310 nan 0.000 0.439 107 Y N 1.251 121.613 120.300 0.104 0.000 2.081 107 Y HA -0.093 4.478 4.550 0.035 0.000 0.280 107 Y C 2.442 178.381 175.900 0.065 0.000 1.163 107 Y CA 0.923 59.068 58.100 0.075 0.000 1.135 107 Y CB -1.502 37.010 38.460 0.086 0.000 0.970 107 Y HN 0.309 nan 8.280 nan 0.000 0.498 108 L N -0.571 120.821 121.223 0.282 0.000 1.990 108 L HA -0.263 4.103 4.340 0.042 0.000 0.213 108 L C 2.297 179.210 176.870 0.071 0.000 1.072 108 L CA 1.688 56.621 54.840 0.155 0.000 0.755 108 L CB -1.384 40.758 42.059 0.138 0.000 0.889 108 L HN 0.146 nan 8.230 nan 0.000 0.432 109 F N 0.140 120.000 119.950 -0.150 0.000 2.091 109 F HA -0.293 4.258 4.527 0.040 0.000 0.299 109 F C 2.554 178.195 175.800 -0.264 0.000 1.103 109 F CA 2.163 59.836 58.000 -0.544 0.000 1.228 109 F CB -0.319 38.369 39.000 -0.520 0.000 0.984 109 F HN 0.270 nan 8.300 nan 0.000 0.477 110 Q N -0.620 119.199 119.800 0.033 0.000 2.079 110 Q HA -0.195 4.170 4.340 0.042 0.000 0.200 110 Q C 2.142 178.082 176.000 -0.100 0.000 0.974 110 Q CA 1.409 57.201 55.803 -0.017 0.000 0.840 110 Q CB -0.358 28.426 28.738 0.077 0.000 0.898 110 Q HN 0.320 nan 8.270 nan 0.000 0.430 111 L N 0.414 121.581 121.223 -0.094 0.000 2.046 111 L HA -0.169 4.196 4.340 0.042 0.000 0.208 111 L C 2.118 178.885 176.870 -0.170 0.000 1.077 111 L CA 1.569 56.332 54.840 -0.129 0.000 0.747 111 L CB -0.817 41.175 42.059 -0.112 0.000 0.896 111 L HN 0.239 nan 8.230 nan 0.000 0.432 112 L N -1.376 119.726 121.223 -0.201 0.000 2.191 112 L HA -0.235 4.130 4.340 0.042 0.000 0.212 112 L C 2.535 179.247 176.870 -0.264 0.000 1.103 112 L CA 0.898 55.603 54.840 -0.224 0.000 0.769 112 L CB -0.396 41.496 42.059 -0.278 0.000 0.908 112 L HN 0.409 nan 8.230 nan 0.000 0.438 113 Q N -0.462 119.152 119.800 -0.309 0.000 2.049 113 Q HA -0.109 4.256 4.340 0.042 0.000 0.198 113 Q C 2.359 178.210 176.000 -0.248 0.000 0.971 113 Q CA 1.368 57.034 55.803 -0.229 0.000 0.833 113 Q CB -0.325 28.320 28.738 -0.154 0.000 0.896 113 Q HN 0.587 nan 8.270 nan 0.000 0.434 114 G N 0.772 109.372 108.800 -0.334 0.000 2.418 114 G HA2 -0.231 3.754 3.960 0.042 0.000 0.217 114 G HA3 -0.231 3.754 3.960 0.042 0.000 0.217 114 G C 1.322 176.079 174.900 -0.238 0.000 1.158 114 G CA 0.503 45.302 45.100 -0.501 0.000 0.771 114 G HN 0.115 nan 8.290 nan 0.000 0.545 115 L N 1.367 122.451 121.223 -0.231 0.000 2.017 115 L HA 0.110 4.475 4.340 0.042 0.000 0.208 115 L C 3.286 179.948 176.870 -0.346 0.000 1.073 115 L CA 1.697 56.304 54.840 -0.387 0.000 0.745 115 L CB -0.994 40.839 42.059 -0.377 0.000 0.894 115 L HN 0.283 nan 8.230 nan 0.000 0.432 116 A N -1.288 121.450 122.820 -0.138 0.000 1.940 116 A HA -0.289 4.057 4.320 0.042 0.000 0.219 116 A C 2.275 179.902 177.584 0.072 0.000 1.176 116 A CA 1.863 53.903 52.037 0.005 0.000 0.631 116 A CB -0.960 18.040 19.000 0.001 0.000 0.814 116 A HN 0.416 nan 8.150 nan 0.000 0.446 117 F N 1.234 121.122 119.950 -0.103 0.000 2.060 117 F HA -0.246 4.306 4.527 0.041 0.000 0.295 117 F C 2.669 178.524 175.800 0.091 0.000 1.120 117 F CA 1.936 59.929 58.000 -0.012 0.000 1.205 117 F CB -0.792 38.102 39.000 -0.178 0.000 0.986 117 F HN 0.442 nan 8.300 nan 0.000 0.470 118 C N -0.660 118.585 119.300 -0.092 0.000 2.448 118 C HA -0.043 4.442 4.460 0.042 0.000 0.280 118 C C 2.577 177.617 174.990 0.083 0.000 1.398 118 C CA 0.934 59.876 59.018 -0.127 0.000 1.774 118 C CB -2.203 25.574 27.740 0.061 0.000 1.888 118 C HN 0.573 nan 8.230 nan 0.000 0.519 119 H N 2.043 121.137 119.070 0.039 0.000 2.395 119 H HA -0.083 4.498 4.556 0.042 0.000 0.299 119 H C 2.545 177.878 175.328 0.007 0.000 1.070 119 H CA 1.449 57.526 56.048 0.050 0.000 1.356 119 H CB 0.129 29.927 29.762 0.061 0.000 1.401 119 H HN 0.715 nan 8.280 nan 0.000 0.524 120 S N -0.031 115.730 115.700 0.102 0.000 2.555 120 S HA -0.119 4.377 4.470 0.042 0.000 0.230 120 S C 1.005 175.515 174.600 -0.150 0.000 0.978 120 S CA 0.847 59.035 58.200 -0.020 0.000 0.934 120 S CB -0.211 62.965 63.200 -0.040 0.000 0.766 120 S HN 0.480 nan 8.310 nan 0.000 0.533 121 H N 1.072 120.049 119.070 -0.154 0.000 2.520 121 H HA 0.457 5.039 4.556 0.042 0.000 0.284 121 H C 0.169 175.456 175.328 -0.069 0.000 1.037 121 H CA -0.337 55.614 56.048 -0.162 0.000 1.168 121 H CB 0.124 29.711 29.762 -0.291 0.000 1.497 121 H HN 0.272 nan 8.280 nan 0.000 0.547 122 R N -0.463 120.072 120.500 0.059 0.000 3.525 122 R HA -0.116 4.249 4.340 0.042 0.000 0.276 122 R C -1.202 175.154 176.300 0.093 0.000 1.116 122 R CA 0.387 56.522 56.100 0.058 0.000 0.745 122 R CB -2.094 28.218 30.300 0.020 0.000 1.185 122 R HN 0.032 nan 8.270 nan 0.000 0.454 123 V N 1.881 121.886 119.914 0.151 0.000 2.531 123 V HA 0.503 4.649 4.120 0.042 0.000 0.301 123 V C 0.363 176.653 176.094 0.326 0.000 1.034 123 V CA -0.767 61.637 62.300 0.174 0.000 0.865 123 V CB 1.967 33.845 31.823 0.092 0.000 0.995 123 V HN 0.145 nan 8.190 nan 0.000 0.424 124 L N 3.024 124.436 121.223 0.316 0.000 2.334 124 L HA 0.583 4.948 4.340 0.042 0.000 0.272 124 L C 1.259 178.377 176.870 0.413 0.000 1.020 124 L CA -0.803 54.280 54.840 0.404 0.000 0.812 124 L CB 1.302 43.551 42.059 0.316 0.000 1.264 124 L HN 0.665 nan 8.230 nan 0.000 0.439 125 H N 1.741 120.951 119.070 0.233 0.000 2.355 125 H HA 0.037 4.620 4.556 0.044 0.000 0.303 125 H C 0.938 176.281 175.328 0.025 0.000 1.061 125 H CA 1.624 57.626 56.048 -0.077 0.000 1.368 125 H CB 0.566 30.017 29.762 -0.518 0.000 1.412 125 H HN 0.705 nan 8.280 nan 0.000 0.523 126 R N -0.968 119.682 120.500 0.250 0.000 3.789 126 R HA -0.206 4.160 4.340 0.042 0.000 0.414 126 R C -0.256 176.145 176.300 0.168 0.000 0.593 126 R CA 1.678 57.901 56.100 0.204 0.000 1.562 126 R CB -1.423 29.005 30.300 0.213 0.000 2.091 126 R HN 0.347 nan 8.270 nan 0.000 0.382 127 D N 0.590 121.167 120.400 0.295 0.000 2.739 127 D HA 0.303 4.968 4.640 0.042 0.000 0.335 127 D C -0.676 175.697 176.300 0.121 0.000 1.216 127 D CA -0.211 53.907 54.000 0.196 0.000 0.808 127 D CB 0.387 41.255 40.800 0.114 0.000 1.121 127 D HN 0.103 nan 8.370 nan 0.000 0.499 128 L N 2.056 123.223 121.223 -0.092 0.000 2.426 128 L HA 0.335 4.700 4.340 0.042 0.000 0.271 128 L C 0.446 177.088 176.870 -0.379 0.000 1.169 128 L CA 0.304 54.884 54.840 -0.433 0.000 0.836 128 L CB 0.614 42.444 42.059 -0.383 0.000 1.112 128 L HN 0.284 nan 8.230 nan 0.000 0.465 129 K N 1.907 122.007 120.400 -0.499 0.000 2.625 129 K HA 0.355 4.700 4.320 0.042 0.000 0.284 129 K C -2.836 173.471 176.600 -0.489 0.000 0.984 129 K CA -1.341 54.511 56.287 -0.725 0.000 0.865 129 K CB 1.296 33.492 32.500 -0.507 0.000 1.468 129 K HN -0.054 nan 8.250 nan 0.000 0.407 130 P HA -0.225 nan 4.420 nan 0.000 0.216 130 P C 0.804 178.000 177.300 -0.173 0.000 1.157 130 P CA 1.600 64.572 63.100 -0.213 0.000 0.880 130 P CB 0.131 31.778 31.700 -0.088 0.000 0.791 131 Q N -1.638 118.062 119.800 -0.168 0.000 2.364 131 Q HA -0.077 4.289 4.340 0.042 0.000 0.207 131 Q C 1.032 176.940 176.000 -0.153 0.000 0.970 131 Q CA 0.703 56.425 55.803 -0.136 0.000 0.888 131 Q CB -0.419 28.249 28.738 -0.118 0.000 0.951 131 Q HN 0.294 nan 8.270 nan 0.000 0.469 132 N N -0.237 118.347 118.700 -0.192 0.000 2.268 132 N HA 0.074 4.839 4.740 0.042 0.000 0.204 132 N C -0.969 174.406 175.510 -0.225 0.000 1.124 132 N CA 0.265 53.203 53.050 -0.188 0.000 0.838 132 N CB 0.544 38.918 38.487 -0.188 0.000 0.994 132 N HN 0.054 nan 8.380 nan 0.000 0.489 133 L N 1.220 122.309 121.223 -0.223 0.000 2.333 133 L HA 0.505 4.870 4.340 0.042 0.000 0.280 133 L C -0.285 176.457 176.870 -0.214 0.000 1.004 133 L CA -0.424 54.278 54.840 -0.231 0.000 0.820 133 L CB 1.648 43.563 42.059 -0.241 0.000 1.247 133 L HN -0.144 nan 8.230 nan 0.000 0.416 134 L N 4.838 125.929 121.223 -0.220 0.000 2.334 134 L HA 0.724 5.089 4.340 0.042 0.000 0.273 134 L C -0.269 176.450 176.870 -0.252 0.000 1.013 134 L CA -0.805 53.902 54.840 -0.221 0.000 0.816 134 L CB 2.005 43.938 42.059 -0.210 0.000 1.278 134 L HN 0.526 nan 8.230 nan 0.000 0.431 135 I N -0.677 119.745 120.570 -0.247 0.000 2.785 135 I HA 0.659 4.854 4.170 0.042 0.000 0.302 135 I C -1.072 174.944 176.117 -0.169 0.000 1.069 135 I CA -0.684 60.461 61.300 -0.258 0.000 1.045 135 I CB 2.199 39.981 38.000 -0.363 0.000 1.236 135 I HN 0.647 nan 8.210 nan 0.000 0.429 136 N N 0.659 119.286 118.700 -0.122 0.000 3.002 136 N HA 0.405 5.170 4.740 0.042 0.000 0.331 136 N C 0.397 175.860 175.510 -0.078 0.000 1.384 136 N CA -0.153 52.855 53.050 -0.070 0.000 0.780 136 N CB 0.452 38.923 38.487 -0.027 0.000 1.492 136 N HN 0.701 nan 8.380 nan 0.000 0.608 137 T N -3.733 110.782 114.554 -0.065 0.000 3.129 137 T HA 0.133 4.508 4.350 0.042 0.000 0.251 137 T C 0.209 174.893 174.700 -0.028 0.000 1.117 137 T CA 0.266 62.331 62.100 -0.059 0.000 1.034 137 T CB -0.306 68.521 68.868 -0.069 0.000 0.968 137 T HN 0.528 nan 8.240 nan 0.000 0.526 138 E N 1.229 121.418 120.200 -0.018 0.000 2.465 138 E HA 0.261 4.636 4.350 0.042 0.000 0.191 138 E C 1.487 178.094 176.600 0.010 0.000 1.053 138 E CA 0.322 56.720 56.400 -0.004 0.000 0.869 138 E CB 0.050 29.748 29.700 -0.002 0.000 0.977 138 E HN 0.680 nan 8.360 nan 0.000 0.483 139 G N 1.483 110.295 108.800 0.020 0.000 2.143 139 G HA2 -0.282 3.703 3.960 0.042 0.000 0.249 139 G HA3 -0.282 3.703 3.960 0.042 0.000 0.249 139 G C 0.392 175.373 174.900 0.135 0.000 0.981 139 G CA 0.179 45.321 45.100 0.071 0.000 0.665 139 G HN 0.520 nan 8.290 nan 0.000 0.528 140 A N -0.519 122.336 122.820 0.058 0.000 2.293 140 A HA 0.873 5.218 4.320 0.042 0.000 0.302 140 A C -0.051 177.484 177.584 -0.080 0.000 1.119 140 A CA -0.089 51.962 52.037 0.024 0.000 0.823 140 A CB 1.166 20.161 19.000 -0.009 0.000 1.097 140 A HN 1.404 nan 8.150 nan 0.000 0.491 141 I N 0.481 120.968 120.570 -0.139 0.000 2.619 141 I HA 0.513 4.708 4.170 0.042 0.000 0.292 141 I C -0.946 175.063 176.117 -0.181 0.000 1.100 141 I CA -0.510 60.602 61.300 -0.314 0.000 1.043 141 I CB 1.761 39.376 38.000 -0.642 0.000 1.239 141 I HN 0.720 nan 8.210 nan 0.000 0.420 142 K N 7.039 127.334 120.400 -0.175 0.000 2.435 142 K HA 0.564 4.909 4.320 0.042 0.000 0.251 142 K C -1.478 175.053 176.600 -0.114 0.000 0.954 142 K CA -0.861 55.364 56.287 -0.102 0.000 0.820 142 K CB 2.534 34.999 32.500 -0.058 0.000 1.292 142 K HN 0.465 nan 8.250 nan 0.000 0.436 143 L N 1.961 123.153 121.223 -0.052 0.000 2.331 143 L HA 0.474 4.840 4.340 0.042 0.000 0.278 143 L C -0.051 176.854 176.870 0.058 0.000 1.106 143 L CA -0.187 54.609 54.840 -0.073 0.000 0.824 143 L CB 1.052 43.094 42.059 -0.029 0.000 1.142 143 L HN 0.733 nan 8.230 nan 0.000 0.443 144 A N 1.781 124.584 122.820 -0.029 0.000 2.498 144 A HA 0.574 4.919 4.320 0.042 0.000 0.298 144 A C -0.288 177.315 177.584 0.033 0.000 1.075 144 A CA -0.378 51.648 52.037 -0.019 0.000 0.714 144 A CB 1.330 20.237 19.000 -0.155 0.000 1.299 144 A HN 0.731 nan 8.150 nan 0.000 0.407 145 D N -0.549 119.791 120.400 -0.101 0.000 2.739 145 D HA -0.135 4.531 4.640 0.042 0.000 0.240 145 D C -0.671 175.545 176.300 -0.139 0.000 1.114 145 D CA 0.711 54.645 54.000 -0.110 0.000 0.695 145 D CB -1.431 39.311 40.800 -0.096 0.000 1.078 145 D HN 0.384 nan 8.370 nan 0.000 0.434 146 F N 0.318 120.050 119.950 -0.363 0.000 2.629 146 F HA 0.315 4.869 4.527 0.046 0.000 0.377 146 F C 2.019 177.582 175.800 -0.394 0.000 1.101 146 F CA 1.196 58.786 58.000 -0.682 0.000 1.301 146 F CB 0.419 39.239 39.000 -0.301 0.000 1.062 146 F HN 0.048 nan 8.300 nan 0.000 0.583 147 G N 3.182 111.815 108.800 -0.279 0.000 2.502 147 G HA2 0.621 4.606 3.960 0.042 0.000 0.305 147 G HA3 0.621 4.606 3.960 0.042 0.000 0.305 147 G C -1.126 173.789 174.900 0.025 0.000 1.190 147 G CA -0.813 44.246 45.100 -0.068 0.000 0.933 147 G HN 0.554 nan 8.290 nan 0.000 0.503 148 L N 0.166 121.413 121.223 0.040 0.000 2.341 148 L HA 0.635 5.000 4.340 0.042 0.000 0.267 148 L C 0.905 177.808 176.870 0.055 0.000 1.009 148 L CA -1.137 53.734 54.840 0.052 0.000 0.819 148 L CB 1.889 43.969 42.059 0.035 0.000 1.323 148 L HN 0.685 nan 8.230 nan 0.000 0.425 165 T N 2.461 116.950 114.554 -0.109 0.000 2.817 165 T HA 0.499 4.874 4.350 0.042 0.000 0.293 165 T C 0.759 175.458 174.700 -0.002 0.000 0.964 165 T CA 0.070 62.066 62.100 -0.173 0.000 1.085 165 T CB 1.419 70.065 68.868 -0.371 0.000 0.921 165 T HN 0.308 nan 8.240 nan 0.000 0.502 166 L N 1.288 122.561 121.223 0.082 0.000 2.693 166 L HA 0.184 4.550 4.340 0.042 0.000 0.235 166 L C 1.600 178.624 176.870 0.256 0.000 1.127 166 L CA -0.229 54.703 54.840 0.153 0.000 0.914 166 L CB -0.063 42.061 42.059 0.109 0.000 1.193 166 L HN 0.662 nan 8.230 nan 0.000 0.502 167 W N 0.501 121.752 121.300 -0.083 0.000 2.292 167 W HA -0.234 4.414 4.660 -0.021 0.000 0.304 167 W C 1.716 177.999 176.519 -0.393 0.000 1.228 167 W CA 1.052 58.201 57.345 -0.326 0.000 1.241 167 W CB -1.043 28.013 29.460 -0.673 0.000 1.142 167 W HN 0.238 nan 8.180 nan 0.000 0.520 168 Y N -1.360 119.173 120.300 0.387 0.000 2.507 168 Y HA 0.292 4.857 4.550 0.025 0.000 0.254 168 Y C 1.083 177.192 175.900 0.349 0.000 1.171 168 Y CA -0.705 57.611 58.100 0.361 0.000 1.238 168 Y CB -0.454 38.143 38.460 0.228 0.000 1.148 168 Y HN -0.379 nan 8.280 nan 0.000 0.525 169 R N 1.718 122.399 120.500 0.303 0.000 2.401 169 R HA 0.414 4.779 4.340 0.042 0.000 0.299 169 R C 0.411 176.639 176.300 -0.119 0.000 1.064 169 R CA -0.166 55.994 56.100 0.100 0.000 1.000 169 R CB 0.571 30.881 30.300 0.016 0.000 0.973 169 R HN 0.229 nan 8.270 nan 0.000 0.438 170 A N 5.917 128.540 122.820 -0.328 0.000 2.466 170 A HA 0.131 4.477 4.320 0.042 0.000 0.238 170 A C -1.258 175.933 177.584 -0.656 0.000 1.074 170 A CA -1.114 50.346 52.037 -0.961 0.000 0.774 170 A CB 0.020 18.744 19.000 -0.460 0.000 1.015 170 A HN 0.589 nan 8.150 nan 0.000 0.498 171 P HA -0.210 nan 4.420 nan 0.000 0.218 171 P C 0.986 178.371 177.300 0.143 0.000 1.149 171 P CA 1.603 64.606 63.100 -0.160 0.000 0.817 171 P CB 0.026 31.774 31.700 0.079 0.000 0.785 172 E N 0.716 121.035 120.200 0.198 0.000 2.110 172 E HA -0.150 4.225 4.350 0.042 0.000 0.193 172 E C 2.225 178.912 176.600 0.144 0.000 0.988 172 E CA 1.022 57.618 56.400 0.326 0.000 0.804 172 E CB -1.296 28.607 29.700 0.340 0.000 0.745 172 E HN 0.313 nan 8.360 nan 0.000 0.458 173 I N 0.996 121.559 120.570 -0.012 0.000 2.163 173 I HA -0.227 3.968 4.170 0.042 0.000 0.240 173 I C 2.553 178.667 176.117 -0.004 0.000 1.081 173 I CA 0.695 61.963 61.300 -0.054 0.000 1.353 173 I CB -0.278 37.572 38.000 -0.250 0.000 1.054 173 I HN 0.058 nan 8.210 nan 0.000 0.407 174 L N 0.474 121.678 121.223 -0.032 0.000 2.187 174 L HA -0.180 4.186 4.340 0.042 0.000 0.213 174 L C 2.163 179.054 176.870 0.036 0.000 1.100 174 L CA 1.824 56.651 54.840 -0.022 0.000 0.765 174 L CB -0.920 41.098 42.059 -0.069 0.000 0.904 174 L HN 0.369 nan 8.230 nan 0.000 0.437 175 L N -0.970 120.308 121.223 0.092 0.000 2.629 175 L HA 0.149 4.514 4.340 0.042 0.000 0.230 175 L C 1.353 178.289 176.870 0.110 0.000 1.151 175 L CA 0.485 55.407 54.840 0.137 0.000 0.924 175 L CB -0.155 42.001 42.059 0.160 0.000 1.137 175 L HN 0.481 nan 8.230 nan 0.000 0.457 176 G N -0.610 108.242 108.800 0.086 0.000 2.175 176 G HA2 -0.307 3.678 3.960 0.042 0.000 0.244 176 G HA3 -0.307 3.678 3.960 0.042 0.000 0.244 176 G C 0.405 175.351 174.900 0.075 0.000 0.982 176 G CA 0.007 45.148 45.100 0.070 0.000 0.641 176 G HN 0.355 nan 8.290 nan 0.000 0.527 177 C N 1.955 121.329 119.300 0.124 0.000 2.648 177 C HA 0.448 4.933 4.460 0.042 0.000 0.406 177 C C 2.108 177.159 174.990 0.102 0.000 1.406 177 C CA 0.879 59.985 59.018 0.148 0.000 1.610 177 C CB -0.441 27.446 27.740 0.245 0.000 2.451 177 C HN 0.567 nan 8.230 nan 0.000 0.608 178 K N 3.835 124.168 120.400 -0.112 0.000 2.116 178 K HA -0.020 4.325 4.320 0.042 0.000 0.203 178 K C -0.317 175.854 176.600 -0.716 0.000 1.052 178 K CA 1.417 57.424 56.287 -0.466 0.000 0.952 178 K CB 0.040 32.042 32.500 -0.830 0.000 0.729 178 K HN 0.771 nan 8.250 nan 0.000 0.446 179 Y N 1.578 121.850 120.300 -0.047 0.000 2.902 179 Y HA 0.196 4.772 4.550 0.043 0.000 0.353 179 Y C -0.500 175.355 175.900 -0.074 0.000 1.116 179 Y CA -1.782 56.234 58.100 -0.140 0.000 1.222 179 Y CB -0.433 37.990 38.460 -0.062 0.000 1.302 179 Y HN 0.009 nan 8.280 nan 0.000 0.590 180 Y N -0.861 119.507 120.300 0.113 0.000 2.316 180 Y HA 0.705 5.282 4.550 0.045 0.000 0.324 180 Y C 0.614 176.566 175.900 0.087 0.000 1.267 180 Y CA -1.675 56.485 58.100 0.101 0.000 1.311 180 Y CB 0.455 38.959 38.460 0.074 0.000 1.267 180 Y HN 0.304 nan 8.280 nan 0.000 0.516 181 S N -0.709 115.165 115.700 0.289 0.000 2.719 181 S HA 0.227 4.723 4.470 0.042 0.000 0.285 181 S C 1.113 175.789 174.600 0.126 0.000 1.137 181 S CA -0.142 58.150 58.200 0.153 0.000 1.012 181 S CB 0.604 63.854 63.200 0.084 0.000 1.134 181 S HN 0.933 nan 8.310 nan 0.000 0.544 182 T N -2.010 112.507 114.554 -0.062 0.000 2.977 182 T HA -0.034 4.341 4.350 0.042 0.000 0.271 182 T C 1.839 176.454 174.700 -0.142 0.000 1.105 182 T CA 1.034 62.926 62.100 -0.347 0.000 1.116 182 T CB -1.046 67.261 68.868 -0.936 0.000 0.878 182 T HN 0.912 nan 8.240 nan 0.000 0.509 183 A N 1.699 124.517 122.820 -0.002 0.000 2.125 183 A HA 0.088 4.433 4.320 0.042 0.000 0.219 183 A C 2.613 180.289 177.584 0.154 0.000 1.156 183 A CA 1.441 53.530 52.037 0.086 0.000 0.671 183 A CB -1.009 18.039 19.000 0.080 0.000 0.794 183 A HN 0.805 nan 8.150 nan 0.000 0.459 184 V N -2.570 117.426 119.914 0.136 0.000 2.667 184 V HA -0.141 4.004 4.120 0.042 0.000 0.252 184 V C 1.575 177.792 176.094 0.204 0.000 1.065 184 V CA 2.127 64.499 62.300 0.121 0.000 1.083 184 V CB -0.655 31.136 31.823 -0.053 0.000 0.692 184 V HN 0.359 nan 8.190 nan 0.000 0.468 185 D N 0.721 121.257 120.400 0.226 0.000 2.149 185 D HA -0.015 4.651 4.640 0.042 0.000 0.201 185 D C 2.219 178.642 176.300 0.204 0.000 0.972 185 D CA 1.228 55.362 54.000 0.222 0.000 0.835 185 D CB -0.043 40.948 40.800 0.319 0.000 0.966 185 D HN 0.401 nan 8.370 nan 0.000 0.476 186 I N 0.521 121.233 120.570 0.237 0.000 2.202 186 I HA -0.214 3.981 4.170 0.042 0.000 0.242 186 I C 2.393 178.625 176.117 0.192 0.000 1.091 186 I CA 0.751 62.162 61.300 0.185 0.000 1.368 186 I CB -1.045 37.058 38.000 0.173 0.000 1.058 186 I HN 0.267 nan 8.210 nan 0.000 0.410 187 W N 2.343 123.696 121.300 0.088 0.000 2.333 187 W HA -0.248 4.437 4.660 0.041 0.000 0.316 187 W C 2.595 179.200 176.519 0.144 0.000 1.215 187 W CA 2.083 59.490 57.345 0.103 0.000 1.278 187 W CB -0.484 29.028 29.460 0.086 0.000 1.154 187 W HN 0.108 nan 8.180 nan 0.000 0.486 188 S N 1.325 117.282 115.700 0.429 0.000 2.370 188 S HA -0.250 4.245 4.470 0.042 0.000 0.226 188 S C 1.725 176.428 174.600 0.172 0.000 1.033 188 S CA 1.660 60.072 58.200 0.353 0.000 1.011 188 S CB -0.968 62.380 63.200 0.245 0.000 0.852 188 S HN 0.265 nan 8.310 nan 0.000 0.457 189 L N 2.145 123.421 121.223 0.089 0.000 2.093 189 L HA 0.075 4.440 4.340 0.042 0.000 0.208 189 L C 2.246 179.166 176.870 0.082 0.000 1.085 189 L CA 1.802 56.669 54.840 0.045 0.000 0.755 189 L CB -1.321 40.747 42.059 0.015 0.000 0.904 189 L HN 0.303 nan 8.230 nan 0.000 0.435 190 G N -1.313 107.508 108.800 0.035 0.000 2.418 190 G HA2 -0.269 3.716 3.960 0.042 0.000 0.217 190 G HA3 -0.269 3.716 3.960 0.042 0.000 0.217 190 G C 1.592 176.467 174.900 -0.042 0.000 1.158 190 G CA 1.006 46.113 45.100 0.012 0.000 0.771 190 G HN 0.526 nan 8.290 nan 0.000 0.545 191 C N 0.452 119.700 119.300 -0.086 0.000 2.429 191 C HA 0.042 4.527 4.460 0.042 0.000 0.277 191 C C 2.843 177.889 174.990 0.094 0.000 1.262 191 C CA 0.495 59.478 59.018 -0.058 0.000 1.733 191 C CB -0.965 26.857 27.740 0.135 0.000 2.010 191 C HN 0.477 nan 8.230 nan 0.000 0.483 192 I N 0.217 120.914 120.570 0.212 0.000 2.315 192 I HA -0.185 4.010 4.170 0.042 0.000 0.248 192 I C 2.465 178.698 176.117 0.193 0.000 1.117 192 I CA 1.417 62.834 61.300 0.196 0.000 1.404 192 I CB -0.629 37.411 38.000 0.066 0.000 1.071 192 I HN 0.252 nan 8.210 nan 0.000 0.419 193 F N 2.506 122.456 119.950 -0.000 0.000 2.095 193 F HA -0.233 4.318 4.527 0.040 0.000 0.298 193 F C 2.488 178.253 175.800 -0.059 0.000 1.104 193 F CA 1.353 59.349 58.000 -0.007 0.000 1.232 193 F CB -0.857 38.123 39.000 -0.035 0.000 0.987 193 F HN 0.021 nan 8.300 nan 0.000 0.475 194 A N -0.189 122.500 122.820 -0.219 0.000 1.940 194 A HA -0.237 4.108 4.320 0.042 0.000 0.219 194 A C 2.303 179.731 177.584 -0.261 0.000 1.176 194 A CA 1.789 53.574 52.037 -0.419 0.000 0.631 194 A CB -1.007 17.721 19.000 -0.453 0.000 0.814 194 A HN 0.586 nan 8.150 nan 0.000 0.446 195 E N -0.694 119.439 120.200 -0.111 0.000 2.072 195 E HA -0.149 4.227 4.350 0.042 0.000 0.191 195 E C 2.094 178.687 176.600 -0.012 0.000 0.985 195 E CA 1.160 57.532 56.400 -0.047 0.000 0.801 195 E CB -0.179 29.570 29.700 0.082 0.000 0.750 195 E HN 0.662 nan 8.360 nan 0.000 0.452 196 M N 0.034 119.667 119.600 0.055 0.000 2.108 196 M HA -0.178 4.327 4.480 0.042 0.000 0.261 196 M C 2.316 178.632 176.300 0.027 0.000 1.066 196 M CA 1.119 56.474 55.300 0.092 0.000 1.107 196 M CB -0.126 32.602 32.600 0.214 0.000 1.356 196 M HN 0.090 nan 8.290 nan 0.000 0.406 197 V N 0.135 120.025 119.914 -0.040 0.000 2.307 197 V HA -0.212 3.933 4.120 0.042 0.000 0.245 197 V C 2.592 178.614 176.094 -0.121 0.000 1.045 197 V CA 2.335 64.575 62.300 -0.100 0.000 1.024 197 V CB -1.082 30.589 31.823 -0.253 0.000 0.651 197 V HN 0.639 nan 8.190 nan 0.000 0.449 198 T N -2.873 111.586 114.554 -0.158 0.000 3.051 198 T HA 0.015 4.390 4.350 0.042 0.000 0.255 198 T C 1.014 175.648 174.700 -0.111 0.000 1.085 198 T CA 0.336 62.345 62.100 -0.151 0.000 1.109 198 T CB -0.076 68.671 68.868 -0.203 0.000 0.921 198 T HN 0.518 nan 8.240 nan 0.000 0.488 199 R N 0.465 120.913 120.500 -0.086 0.000 3.654 199 R HA -0.085 4.281 4.340 0.042 0.000 0.302 199 R C -0.510 175.753 176.300 -0.062 0.000 1.166 199 R CA 0.317 56.383 56.100 -0.058 0.000 0.810 199 R CB -2.060 28.206 30.300 -0.057 0.000 1.323 199 R HN 0.463 nan 8.270 nan 0.000 0.478 200 R N -0.516 119.931 120.500 -0.089 0.000 2.629 200 R HA 0.513 4.878 4.340 0.042 0.000 0.266 200 R C -0.855 175.344 176.300 -0.167 0.000 1.051 200 R CA -0.228 55.801 56.100 -0.118 0.000 0.895 200 R CB 1.828 32.037 30.300 -0.152 0.000 1.246 200 R HN 0.178 nan 8.270 nan 0.000 0.459 201 A N 2.911 125.600 122.820 -0.218 0.000 2.511 201 A HA 0.104 4.450 4.320 0.042 0.000 0.242 201 A C 1.274 178.591 177.584 -0.444 0.000 1.069 201 A CA -0.102 51.739 52.037 -0.327 0.000 0.763 201 A CB 0.258 18.841 19.000 -0.695 0.000 1.001 201 A HN 0.829 nan 8.150 nan 0.000 0.498 202 L N 0.995 121.909 121.223 -0.515 0.000 2.005 202 L HA -0.003 4.362 4.340 0.042 0.000 0.207 202 L C -0.006 176.346 176.870 -0.863 0.000 1.072 202 L CA 1.347 55.704 54.840 -0.804 0.000 0.744 202 L CB -0.124 41.273 42.059 -1.104 0.000 0.895 202 L HN 0.747 nan 8.230 nan 0.000 0.433 203 F N 0.249 119.993 119.950 -0.344 0.000 2.550 203 F HA 0.312 4.868 4.527 0.049 0.000 0.348 203 F C -2.027 173.405 175.800 -0.614 0.000 1.219 203 F CA -3.080 54.713 58.000 -0.345 0.000 1.203 203 F CB 0.136 39.048 39.000 -0.148 0.000 1.436 203 F HN -0.052 nan 8.300 nan 0.000 0.541 204 P HA 0.130 nan 4.420 nan 0.000 0.230 204 P C 0.575 177.476 177.300 -0.665 0.000 1.791 204 P CA 0.291 62.502 63.100 -1.482 0.000 1.020 204 P CB 0.311 31.225 31.700 -1.311 0.000 1.977 205 G N 2.033 110.643 108.800 -0.317 0.000 2.503 205 G HA2 0.202 4.187 3.960 0.042 0.000 0.257 205 G HA3 0.202 4.187 3.960 0.042 0.000 0.257 205 G C 0.442 175.428 174.900 0.145 0.000 1.214 205 G CA -0.413 44.658 45.100 -0.048 0.000 0.839 205 G HN 0.323 nan 8.290 nan 0.000 0.559 206 D N -1.776 118.671 120.400 0.079 0.000 2.479 206 D HA 0.159 4.824 4.640 0.042 0.000 0.218 206 D C 0.555 176.881 176.300 0.043 0.000 1.177 206 D CA 0.199 54.265 54.000 0.111 0.000 0.830 206 D CB 0.161 41.015 40.800 0.090 0.000 1.014 206 D HN 0.499 nan 8.370 nan 0.000 0.503 207 S N -1.663 114.038 115.700 0.001 0.000 2.595 207 S HA 0.265 4.760 4.470 0.042 0.000 0.270 207 S C 0.467 175.019 174.600 -0.080 0.000 1.145 207 S CA -0.789 57.388 58.200 -0.039 0.000 0.825 207 S CB 1.558 64.721 63.200 -0.062 0.000 1.107 207 S HN -0.136 nan 8.310 nan 0.000 0.461 208 E N 0.044 120.187 120.200 -0.095 0.000 2.051 208 E HA -0.123 4.252 4.350 0.042 0.000 0.192 208 E C 1.643 178.096 176.600 -0.246 0.000 0.991 208 E CA 1.479 57.801 56.400 -0.130 0.000 0.799 208 E CB -0.265 29.376 29.700 -0.098 0.000 0.748 208 E HN 0.573 nan 8.360 nan 0.000 0.449 209 I N 1.853 122.233 120.570 -0.317 0.000 2.226 209 I HA -0.249 3.946 4.170 0.042 0.000 0.245 209 I C 1.950 177.649 176.117 -0.696 0.000 1.100 209 I CA 1.612 62.545 61.300 -0.612 0.000 1.374 209 I CB -0.165 37.471 38.000 -0.607 0.000 1.057 209 I HN -0.001 nan 8.210 nan 0.000 0.413 210 D N -0.738 119.429 120.400 -0.388 0.000 2.144 210 D HA -0.280 4.385 4.640 0.042 0.000 0.199 210 D C 2.145 178.313 176.300 -0.221 0.000 0.984 210 D CA 1.229 55.080 54.000 -0.248 0.000 0.834 210 D CB -0.058 40.665 40.800 -0.129 0.000 0.955 210 D HN 0.358 nan 8.370 nan 0.000 0.465 211 Q N -0.354 119.320 119.800 -0.210 0.000 2.046 211 Q HA -0.064 4.301 4.340 0.042 0.000 0.200 211 Q C 1.963 177.789 176.000 -0.291 0.000 0.975 211 Q CA 1.005 56.704 55.803 -0.173 0.000 0.836 211 Q CB -0.614 28.068 28.738 -0.093 0.000 0.896 211 Q HN 0.364 nan 8.270 nan 0.000 0.428 212 L N -0.475 120.507 121.223 -0.401 0.000 2.046 212 L HA -0.096 4.269 4.340 0.042 0.000 0.208 212 L C 1.816 178.204 176.870 -0.803 0.000 1.077 212 L CA 1.686 56.148 54.840 -0.629 0.000 0.747 212 L CB -0.675 40.955 42.059 -0.714 0.000 0.896 212 L HN 0.258 nan 8.230 nan 0.000 0.432 213 F N -0.277 119.217 119.950 -0.760 0.000 2.325 213 F HA -0.014 4.537 4.527 0.040 0.000 0.299 213 F C 2.555 178.002 175.800 -0.588 0.000 1.090 213 F CA 0.715 58.318 58.000 -0.662 0.000 1.392 213 F CB -0.840 37.948 39.000 -0.354 0.000 1.053 213 F HN 0.112 nan 8.300 nan 0.000 0.521 214 R N -0.087 120.262 120.500 -0.251 0.000 2.115 214 R HA -0.043 4.322 4.340 0.042 0.000 0.226 214 R C 2.195 178.334 176.300 -0.268 0.000 1.100 214 R CA 0.955 56.923 56.100 -0.219 0.000 0.980 214 R CB -0.271 29.966 30.300 -0.105 0.000 0.875 214 R HN 0.259 nan 8.270 nan 0.000 0.445 215 I N -0.083 120.218 120.570 -0.448 0.000 2.233 215 I HA -0.231 3.964 4.170 0.042 0.000 0.243 215 I C 1.596 177.775 176.117 0.103 0.000 1.093 215 I CA 1.047 62.016 61.300 -0.552 0.000 1.380 215 I CB -0.220 37.564 38.000 -0.359 0.000 1.067 215 I HN 0.038 nan 8.210 nan 0.000 0.413 216 F N 1.478 121.403 119.950 -0.042 0.000 2.216 216 F HA -0.133 4.420 4.527 0.043 0.000 0.300 216 F C 2.634 178.405 175.800 -0.048 0.000 1.085 216 F CA 1.124 59.183 58.000 0.098 0.000 1.326 216 F CB -1.220 37.877 39.000 0.161 0.000 1.027 216 F HN 0.015 nan 8.300 nan 0.000 0.497 217 R N -0.673 119.667 120.500 -0.267 0.000 2.115 217 R HA -0.088 4.278 4.340 0.042 0.000 0.230 217 R C 2.058 178.301 176.300 -0.095 0.000 1.111 217 R CA 1.797 57.593 56.100 -0.505 0.000 0.976 217 R CB -0.637 29.221 30.300 -0.737 0.000 0.870 217 R HN 0.203 nan 8.270 nan 0.000 0.445 218 T N 0.550 115.128 114.554 0.040 0.000 2.814 218 T HA 0.023 4.398 4.350 0.042 0.000 0.254 218 T C 1.161 175.987 174.700 0.210 0.000 1.037 218 T CA 0.682 62.869 62.100 0.145 0.000 1.143 218 T CB 0.089 69.149 68.868 0.321 0.000 0.866 218 T HN -0.020 nan 8.240 nan 0.000 0.431 219 L N 0.697 122.085 121.223 0.275 0.000 2.592 219 L HA 0.430 4.795 4.340 0.042 0.000 0.227 219 L C 1.278 178.384 176.870 0.392 0.000 1.127 219 L CA 0.216 55.240 54.840 0.307 0.000 0.884 219 L CB -1.306 40.855 42.059 0.171 0.000 1.065 219 L HN 0.479 nan 8.230 nan 0.000 0.457 220 G N -0.467 108.550 108.800 0.361 0.000 2.721 220 G HA2 -0.203 3.782 3.960 0.042 0.000 0.686 220 G HA3 -0.203 3.782 3.960 0.042 0.000 0.686 220 G C -0.090 174.970 174.900 0.266 0.000 1.236 220 G CA -0.543 44.749 45.100 0.321 0.000 0.786 220 G HN 0.016 nan 8.290 nan 0.000 0.616 221 T N 4.695 119.327 114.554 0.129 0.000 2.888 221 T HA 0.453 4.829 4.350 0.042 0.000 0.301 221 T C -1.238 173.214 174.700 -0.414 0.000 1.001 221 T CA 0.343 62.270 62.100 -0.289 0.000 1.147 221 T CB 1.092 69.888 68.868 -0.119 0.000 0.931 221 T HN 0.666 nan 8.240 nan 0.000 0.541 222 P HA 0.282 nan 4.420 nan 0.000 0.275 222 P C -0.985 176.120 177.300 -0.324 0.000 1.228 222 P CA -0.381 62.324 63.100 -0.658 0.000 0.786 222 P CB 0.832 31.998 31.700 -0.890 0.000 0.927 223 D N -0.020 120.266 120.400 -0.190 0.000 2.732 223 D HA 0.196 4.861 4.640 0.042 0.000 0.292 223 D C 0.746 176.970 176.300 -0.127 0.000 1.135 223 D CA -0.614 53.294 54.000 -0.153 0.000 1.071 223 D CB 0.205 40.954 40.800 -0.085 0.000 1.457 223 D HN 0.100 nan 8.370 nan 0.000 0.547 224 E N -0.453 119.670 120.200 -0.128 0.000 2.347 224 E HA -0.020 4.355 4.350 0.042 0.000 0.196 224 E C 1.927 178.516 176.600 -0.018 0.000 1.008 224 E CA 0.361 56.706 56.400 -0.091 0.000 0.852 224 E CB -0.058 29.581 29.700 -0.102 0.000 0.783 224 E HN 0.341 nan 8.360 nan 0.000 0.505 225 V N 1.141 121.047 119.914 -0.013 0.000 2.244 225 V HA -0.196 3.949 4.120 0.042 0.000 0.244 225 V C 2.527 178.640 176.094 0.033 0.000 1.042 225 V CA 1.914 64.219 62.300 0.007 0.000 1.006 225 V CB -0.563 31.261 31.823 0.002 0.000 0.641 225 V HN 0.253 nan 8.190 nan 0.000 0.446 226 V N -4.684 115.261 119.914 0.052 0.000 3.406 226 V HA 0.102 4.247 4.120 0.042 0.000 0.263 226 V C 0.591 176.786 176.094 0.169 0.000 1.172 226 V CA 0.291 62.637 62.300 0.077 0.000 1.140 226 V CB 0.114 31.996 31.823 0.098 0.000 0.784 226 V HN 0.609 nan 8.190 nan 0.000 0.467 227 W N 2.149 123.413 121.300 -0.060 0.000 2.258 227 W HA 0.580 5.265 4.660 0.041 0.000 0.287 227 W C -3.455 173.021 176.519 -0.073 0.000 1.024 227 W CA -3.194 54.121 57.345 -0.049 0.000 1.377 227 W CB 0.894 30.310 29.460 -0.072 0.000 1.351 227 W HN 0.084 nan 8.180 nan 0.000 0.334 228 P HA 0.243 nan 4.420 nan 0.000 0.262 228 P C 0.860 178.189 177.300 0.048 0.000 1.199 228 P CA 2.384 65.545 63.100 0.102 0.000 0.763 228 P CB 0.689 32.451 31.700 0.102 0.000 0.790 229 G N 2.101 110.835 108.800 -0.111 0.000 2.175 229 G HA2 -0.301 3.684 3.960 0.042 0.000 0.244 229 G HA3 -0.301 3.684 3.960 0.042 0.000 0.244 229 G C 0.976 175.646 174.900 -0.385 0.000 0.982 229 G CA 0.121 45.121 45.100 -0.166 0.000 0.641 229 G HN 0.499 nan 8.290 nan 0.000 0.527 230 V N 1.730 121.246 119.914 -0.664 0.000 2.343 230 V HA -0.121 4.024 4.120 0.042 0.000 0.247 230 V C 3.013 178.581 176.094 -0.876 0.000 1.051 230 V CA 3.906 65.570 62.300 -1.060 0.000 1.036 230 V CB -0.543 30.551 31.823 -1.215 0.000 0.654 230 V HN 1.133 nan 8.190 nan 0.000 0.451 231 T N -3.321 110.672 114.554 -0.936 0.000 3.098 231 T HA -0.039 4.336 4.350 0.042 0.000 0.266 231 T C 1.566 175.977 174.700 -0.481 0.000 1.145 231 T CA 1.343 62.692 62.100 -1.252 0.000 1.092 231 T CB -0.205 68.150 68.868 -0.854 0.000 0.908 231 T HN 0.443 nan 8.240 nan 0.000 0.526 232 S N 0.707 116.212 115.700 -0.326 0.000 2.556 232 S HA 0.381 4.876 4.470 0.042 0.000 0.216 232 S C 0.681 175.230 174.600 -0.085 0.000 0.970 232 S CA -0.371 57.743 58.200 -0.144 0.000 0.912 232 S CB -0.187 62.945 63.200 -0.114 0.000 0.790 232 S HN 0.452 nan 8.310 nan 0.000 0.504 233 M N 2.125 121.654 119.600 -0.119 0.000 2.239 233 M HA 0.126 4.631 4.480 0.042 0.000 0.348 233 M C -1.665 174.667 176.300 0.054 0.000 1.239 233 M CA -1.642 53.639 55.300 -0.032 0.000 1.114 233 M CB -0.394 32.166 32.600 -0.067 0.000 1.641 233 M HN -0.141 nan 8.290 nan 0.000 0.453 234 P HA -0.187 nan 4.420 nan 0.000 0.218 234 P C 0.263 177.601 177.300 0.063 0.000 1.154 234 P CA 1.545 64.677 63.100 0.052 0.000 0.872 234 P CB 0.203 31.931 31.700 0.046 0.000 0.790 235 D N -3.635 116.825 120.400 0.099 0.000 2.368 235 D HA 0.029 4.695 4.640 0.042 0.000 0.218 235 D C 0.289 176.692 176.300 0.172 0.000 1.112 235 D CA -0.273 53.796 54.000 0.115 0.000 0.834 235 D CB -0.460 40.417 40.800 0.130 0.000 0.953 235 D HN 0.214 nan 8.370 nan 0.000 0.505 236 Y N 2.303 122.626 120.300 0.039 0.000 2.497 236 Y HA 0.127 4.702 4.550 0.041 0.000 0.334 236 Y C -0.021 175.636 175.900 -0.404 0.000 1.199 236 Y CA 0.063 58.147 58.100 -0.026 0.000 1.425 236 Y CB 0.531 38.944 38.460 -0.078 0.000 1.291 236 Y HN -0.372 nan 8.280 nan 0.000 0.562 237 K N 7.471 126.546 120.400 -2.209 0.000 2.507 237 K HA 0.260 4.606 4.320 0.042 0.000 0.252 237 K C -2.393 173.182 176.600 -1.708 0.000 0.943 237 K CA -1.981 53.311 56.287 -1.658 0.000 0.808 237 K CB 1.669 33.337 32.500 -1.387 0.000 1.142 237 K HN 0.373 nan 8.250 nan 0.000 0.426 238 P HA -0.146 nan 4.420 nan 0.000 0.223 238 P C 0.894 178.018 177.300 -0.293 0.000 1.144 238 P CA 1.118 64.016 63.100 -0.337 0.000 0.783 238 P CB 0.331 31.968 31.700 -0.105 0.000 0.771 239 S N -2.617 112.872 115.700 -0.352 0.000 2.603 239 S HA 0.026 4.521 4.470 0.042 0.000 0.220 239 S C 0.574 175.143 174.600 -0.052 0.000 0.967 239 S CA -0.234 57.862 58.200 -0.173 0.000 0.920 239 S CB -1.051 62.075 63.200 -0.123 0.000 0.773 239 S HN -0.134 nan 8.310 nan 0.000 0.529 240 F N 3.670 123.546 119.950 -0.124 0.000 2.623 240 F HA 0.316 4.870 4.527 0.045 0.000 0.383 240 F C -1.893 173.763 175.800 -0.240 0.000 1.077 240 F CA -2.518 55.449 58.000 -0.056 0.000 1.268 240 F CB -0.867 38.181 39.000 0.079 0.000 1.053 240 F HN 0.059 nan 8.300 nan 0.000 0.571 241 P HA 0.063 nan 4.420 nan 0.000 0.269 241 P C -0.966 175.924 177.300 -0.684 0.000 1.217 241 P CA -0.139 62.527 63.100 -0.723 0.000 0.783 241 P CB 0.480 31.333 31.700 -1.412 0.000 0.898 242 K N 1.858 121.896 120.400 -0.604 0.000 2.389 242 K HA 0.290 4.636 4.320 0.042 0.000 0.261 242 K C -0.718 175.686 176.600 -0.328 0.000 1.014 242 K CA -0.329 55.766 56.287 -0.320 0.000 0.920 242 K CB 1.027 33.424 32.500 -0.171 0.000 1.149 242 K HN 0.480 nan 8.250 nan 0.000 0.444 243 W N 1.184 122.480 121.300 -0.008 0.000 2.578 243 W HA 0.492 5.181 4.660 0.049 0.000 0.346 243 W C 0.257 176.798 176.519 0.035 0.000 1.075 243 W CA -0.994 56.362 57.345 0.018 0.000 1.233 243 W CB 1.587 31.072 29.460 0.041 0.000 1.358 243 W HN 0.493 nan 8.180 nan 0.000 0.574 244 A N 2.364 125.353 122.820 0.282 0.000 2.271 244 A HA 0.488 4.833 4.320 0.042 0.000 0.288 244 A C 0.039 177.745 177.584 0.203 0.000 1.094 244 A CA -0.649 51.499 52.037 0.186 0.000 0.828 244 A CB 0.546 19.626 19.000 0.134 0.000 1.091 244 A HN 0.647 nan 8.150 nan 0.000 0.493 245 R N 1.173 121.777 120.500 0.173 0.000 2.267 245 R HA 0.170 4.536 4.340 0.042 0.000 0.319 245 R C -0.627 175.762 176.300 0.149 0.000 1.067 245 R CA -0.396 55.814 56.100 0.183 0.000 0.936 245 R CB 0.348 30.758 30.300 0.183 0.000 1.006 245 R HN 0.749 nan 8.270 nan 0.000 0.452 246 Q N 2.102 121.987 119.800 0.142 0.000 2.354 246 Q HA 0.087 4.452 4.340 0.042 0.000 0.244 246 Q C -0.655 175.418 176.000 0.121 0.000 0.969 246 Q CA -0.159 55.706 55.803 0.103 0.000 0.885 246 Q CB 0.808 29.584 28.738 0.064 0.000 1.241 246 Q HN 0.576 nan 8.270 nan 0.000 0.461 247 D N 1.416 121.870 120.400 0.090 0.000 2.487 247 D HA -0.077 4.588 4.640 0.042 0.000 0.243 247 D C 0.598 176.973 176.300 0.126 0.000 1.154 247 D CA 0.160 54.224 54.000 0.107 0.000 0.876 247 D CB 0.280 41.118 40.800 0.063 0.000 1.161 247 D HN 0.401 nan 8.370 nan 0.000 0.478 248 F N 1.484 121.419 119.950 -0.025 0.000 2.583 248 F HA -0.173 4.383 4.527 0.048 0.000 0.297 248 F C 2.378 178.131 175.800 -0.079 0.000 1.131 248 F CA 0.746 58.711 58.000 -0.058 0.000 1.467 248 F CB -0.071 38.894 39.000 -0.058 0.000 1.097 248 F HN 0.289 nan 8.300 nan 0.000 0.586 249 S N -1.267 114.463 115.700 0.050 0.000 2.496 249 S HA -0.118 4.378 4.470 0.042 0.000 0.224 249 S C 1.964 176.518 174.600 -0.077 0.000 0.996 249 S CA 0.557 58.748 58.200 -0.016 0.000 0.927 249 S CB -0.305 62.900 63.200 0.009 0.000 0.774 249 S HN 0.483 nan 8.310 nan 0.000 0.524 250 K N 0.852 121.200 120.400 -0.087 0.000 2.356 250 K HA 0.200 4.546 4.320 0.042 0.000 0.195 250 K C 1.507 177.995 176.600 -0.186 0.000 1.037 250 K CA 0.503 56.725 56.287 -0.108 0.000 1.014 250 K CB 0.094 32.554 32.500 -0.067 0.000 0.815 250 K HN 0.295 nan 8.250 nan 0.000 0.507 251 V N 0.974 120.717 119.914 -0.284 0.000 2.323 251 V HA -0.114 4.031 4.120 0.042 0.000 0.244 251 V C 1.407 177.228 176.094 -0.455 0.000 1.041 251 V CA 1.444 63.481 62.300 -0.439 0.000 1.025 251 V CB 0.422 31.778 31.823 -0.778 0.000 0.656 251 V HN 0.324 nan 8.190 nan 0.000 0.451 252 V N -2.001 117.645 119.914 -0.447 0.000 2.656 252 V HA 0.470 4.616 4.120 0.042 0.000 0.312 252 V C -2.500 173.429 176.094 -0.274 0.000 1.181 252 V CA -1.653 60.411 62.300 -0.392 0.000 1.250 252 V CB 0.311 31.828 31.823 -0.510 0.000 1.468 252 V HN 0.298 nan 8.190 nan 0.000 0.651 253 P HA 0.371 nan 4.420 nan 0.000 0.274 253 P C -2.311 174.911 177.300 -0.130 0.000 1.237 253 P CA -1.011 62.003 63.100 -0.142 0.000 0.793 253 P CB 1.133 32.766 31.700 -0.112 0.000 0.977 254 P HA 0.203 nan 4.420 nan 0.000 0.250 254 P C 0.096 177.359 177.300 -0.061 0.000 1.808 254 P CA -0.569 62.489 63.100 -0.071 0.000 1.117 254 P CB -0.004 31.667 31.700 -0.048 0.000 1.602 255 L N 2.323 123.488 121.223 -0.097 0.000 2.543 255 L HA 0.003 4.368 4.340 0.042 0.000 0.285 255 L C 0.446 177.293 176.870 -0.039 0.000 1.236 255 L CA 0.458 55.249 54.840 -0.081 0.000 0.871 255 L CB -0.139 41.803 42.059 -0.196 0.000 1.121 255 L HN 0.101 nan 8.230 nan 0.000 0.501 256 D N 1.707 122.119 120.400 0.020 0.000 2.384 256 D HA 0.039 4.704 4.640 0.042 0.000 0.244 256 D C 0.823 177.140 176.300 0.028 0.000 1.251 256 D CA -0.169 53.856 54.000 0.042 0.000 0.961 256 D CB 0.369 41.226 40.800 0.095 0.000 1.116 256 D HN 0.634 nan 8.370 nan 0.000 0.484 257 E N -0.392 119.834 120.200 0.044 0.000 2.097 257 E HA -0.229 4.147 4.350 0.042 0.000 0.196 257 E C 1.159 177.794 176.600 0.059 0.000 1.000 257 E CA 1.643 58.069 56.400 0.044 0.000 0.804 257 E CB -0.261 29.468 29.700 0.049 0.000 0.740 257 E HN 0.478 nan 8.360 nan 0.000 0.454 258 D N -0.893 119.577 120.400 0.116 0.000 2.097 258 D HA -0.111 4.554 4.640 0.042 0.000 0.195 258 D C 1.878 178.128 176.300 -0.085 0.000 0.989 258 D CA 1.499 55.618 54.000 0.198 0.000 0.827 258 D CB -0.704 40.321 40.800 0.375 0.000 0.966 258 D HN 0.379 nan 8.370 nan 0.000 0.456 259 G N 1.125 109.751 108.800 -0.290 0.000 2.446 259 G HA2 -0.281 3.704 3.960 0.042 0.000 0.217 259 G HA3 -0.281 3.704 3.960 0.042 0.000 0.217 259 G C 1.667 176.330 174.900 -0.394 0.000 1.168 259 G CA 0.445 45.041 45.100 -0.840 0.000 0.771 259 G HN 0.235 nan 8.290 nan 0.000 0.551 260 R N 0.313 120.701 120.500 -0.188 0.000 2.152 260 R HA -0.008 4.358 4.340 0.042 0.000 0.232 260 R C 2.797 179.077 176.300 -0.033 0.000 1.117 260 R CA 1.163 57.250 56.100 -0.022 0.000 0.981 260 R CB -0.405 29.939 30.300 0.073 0.000 0.870 260 R HN 0.411 nan 8.270 nan 0.000 0.451 261 S N 1.129 116.782 115.700 -0.078 0.000 2.355 261 S HA -0.098 4.397 4.470 0.042 0.000 0.222 261 S C 1.886 176.396 174.600 -0.151 0.000 1.031 261 S CA 0.782 58.958 58.200 -0.039 0.000 0.993 261 S CB -0.097 63.201 63.200 0.164 0.000 0.859 261 S HN 0.215 nan 8.310 nan 0.000 0.453 262 L N 1.681 122.616 121.223 -0.480 0.000 1.994 262 L HA 0.072 4.437 4.340 0.042 0.000 0.208 262 L C 2.194 178.935 176.870 -0.216 0.000 1.071 262 L CA 1.856 56.329 54.840 -0.613 0.000 0.745 262 L CB -1.169 40.327 42.059 -0.938 0.000 0.892 262 L HN 0.459 nan 8.230 nan 0.000 0.431 263 L N -0.835 120.347 121.223 -0.068 0.000 2.042 263 L HA -0.205 4.160 4.340 0.042 0.000 0.210 263 L C 2.703 179.567 176.870 -0.009 0.000 1.076 263 L CA 2.175 57.052 54.840 0.063 0.000 0.749 263 L CB -1.125 40.965 42.059 0.052 0.000 0.893 263 L HN 0.484 nan 8.230 nan 0.000 0.432 264 S N -1.048 114.548 115.700 -0.173 0.000 2.374 264 S HA -0.276 4.219 4.470 0.042 0.000 0.227 264 S C 1.908 176.248 174.600 -0.434 0.000 1.037 264 S CA 1.855 59.716 58.200 -0.565 0.000 1.024 264 S CB -0.258 62.524 63.200 -0.697 0.000 0.861 264 S HN 0.743 nan 8.310 nan 0.000 0.456 265 Q N -0.546 119.006 119.800 -0.414 0.000 2.389 265 Q HA 0.174 4.539 4.340 0.042 0.000 0.204 265 Q C 2.015 177.810 176.000 -0.342 0.000 0.944 265 Q CA 0.773 56.216 55.803 -0.599 0.000 0.908 265 Q CB -0.066 28.478 28.738 -0.323 0.000 1.002 265 Q HN 0.605 nan 8.270 nan 0.000 0.493 266 M N -0.491 119.002 119.600 -0.177 0.000 2.476 266 M HA -0.020 4.485 4.480 0.042 0.000 0.262 266 M C 0.679 176.933 176.300 -0.077 0.000 1.111 266 M CA 0.642 55.900 55.300 -0.070 0.000 1.127 266 M CB 0.405 32.987 32.600 -0.030 0.000 1.376 266 M HN 0.095 nan 8.290 nan 0.000 0.465 267 L N -0.675 120.457 121.223 -0.153 0.000 2.653 267 L HA 0.180 4.545 4.340 0.042 0.000 0.231 267 L C 0.295 177.218 176.870 0.089 0.000 1.153 267 L CA 0.218 54.911 54.840 -0.246 0.000 0.933 267 L CB -1.207 40.690 42.059 -0.270 0.000 1.175 267 L HN 0.174 nan 8.230 nan 0.000 0.473 268 H N -1.839 117.246 119.070 0.025 0.000 2.928 268 H HA -0.079 4.502 4.556 0.042 0.000 0.338 268 H C 0.626 175.988 175.328 0.058 0.000 1.047 268 H CA -0.151 55.907 56.048 0.016 0.000 1.435 268 H CB 0.944 30.703 29.762 -0.005 0.000 1.428 268 H HN 0.053 nan 8.280 nan 0.000 0.590 269 Y N 0.984 121.341 120.300 0.094 0.000 2.097 269 Y HA -0.234 4.342 4.550 0.044 0.000 0.282 269 Y C 1.539 176.859 175.900 -0.966 0.000 1.152 269 Y CA 1.450 59.404 58.100 -0.243 0.000 1.136 269 Y CB -0.167 38.271 38.460 -0.038 0.000 0.975 269 Y HN 0.646 nan 8.280 nan 0.000 0.498 270 D N 0.609 120.620 120.400 -0.649 0.000 2.363 270 D HA -0.008 4.657 4.640 0.042 0.000 0.263 270 D C -1.949 174.114 176.300 -0.395 0.000 1.258 270 D CA -1.525 51.969 54.000 -0.843 0.000 0.907 270 D CB 1.172 41.774 40.800 -0.330 0.000 1.107 270 D HN 0.064 nan 8.370 nan 0.000 0.495 271 P HA -0.126 nan 4.420 nan 0.000 0.216 271 P C 0.598 177.893 177.300 -0.009 0.000 1.150 271 P CA 1.195 64.239 63.100 -0.093 0.000 0.843 271 P CB 0.227 31.923 31.700 -0.006 0.000 0.787 272 N N -1.084 117.614 118.700 -0.004 0.000 2.381 272 N HA -0.082 4.683 4.740 0.042 0.000 0.182 272 N C 1.308 176.846 175.510 0.047 0.000 1.025 272 N CA 0.884 53.954 53.050 0.034 0.000 0.888 272 N CB -0.228 38.288 38.487 0.049 0.000 0.965 272 N HN 0.209 nan 8.380 nan 0.000 0.438 273 K N -0.125 120.304 120.400 0.049 0.000 2.354 273 K HA 0.125 4.470 4.320 0.042 0.000 0.194 273 K C 0.389 177.109 176.600 0.200 0.000 1.038 273 K CA -0.236 56.126 56.287 0.123 0.000 1.052 273 K CB 0.544 33.107 32.500 0.106 0.000 0.861 273 K HN 0.055 nan 8.250 nan 0.000 0.535 274 R N 2.037 122.619 120.500 0.136 0.000 2.623 274 R HA 0.099 4.464 4.340 0.042 0.000 0.271 274 R C -0.088 176.251 176.300 0.064 0.000 1.043 274 R CA -0.046 56.118 56.100 0.107 0.000 1.083 274 R CB 0.295 30.664 30.300 0.115 0.000 0.974 274 R HN 0.077 nan 8.270 nan 0.000 0.436 275 I N 2.891 123.471 120.570 0.016 0.000 2.754 275 I HA -0.040 4.155 4.170 0.042 0.000 0.285 275 I C 0.144 176.305 176.117 0.073 0.000 1.166 275 I CA 0.411 61.735 61.300 0.040 0.000 1.417 275 I CB 0.838 38.854 38.000 0.027 0.000 1.382 275 I HN 0.812 nan 8.210 nan 0.000 0.588 276 S N 5.602 121.351 115.700 0.082 0.000 2.646 276 S HA 0.507 5.002 4.470 0.042 0.000 0.276 276 S C 0.962 175.628 174.600 0.110 0.000 1.222 276 S CA -0.251 58.009 58.200 0.101 0.000 1.014 276 S CB 1.674 64.927 63.200 0.088 0.000 0.991 276 S HN 0.832 nan 8.310 nan 0.000 0.533 277 A N 1.860 124.762 122.820 0.137 0.000 1.873 277 A HA -0.162 4.183 4.320 0.042 0.000 0.218 277 A C 2.121 179.730 177.584 0.042 0.000 1.193 277 A CA 2.256 54.342 52.037 0.082 0.000 0.629 277 A CB -1.217 17.826 19.000 0.071 0.000 0.826 277 A HN 0.857 nan 8.150 nan 0.000 0.447 278 K N -0.028 120.405 120.400 0.056 0.000 2.020 278 K HA -0.090 4.255 4.320 0.042 0.000 0.212 278 K C 1.996 178.633 176.600 0.061 0.000 1.050 278 K CA 1.977 58.288 56.287 0.040 0.000 0.929 278 K CB -0.710 31.822 32.500 0.055 0.000 0.714 278 K HN 0.386 nan 8.250 nan 0.000 0.443 279 A N 0.003 122.873 122.820 0.083 0.000 2.015 279 A HA 0.039 4.385 4.320 0.042 0.000 0.219 279 A C 2.256 179.934 177.584 0.157 0.000 1.163 279 A CA 1.732 53.831 52.037 0.104 0.000 0.646 279 A CB -0.774 18.281 19.000 0.091 0.000 0.806 279 A HN 0.404 nan 8.150 nan 0.000 0.448 280 A N -0.083 122.834 122.820 0.162 0.000 1.969 280 A HA 0.002 4.348 4.320 0.042 0.000 0.218 280 A C 2.027 179.846 177.584 0.390 0.000 1.169 280 A CA 1.279 53.471 52.037 0.258 0.000 0.635 280 A CB -0.538 18.577 19.000 0.192 0.000 0.810 280 A HN 0.479 nan 8.150 nan 0.000 0.445 281 L N -1.127 120.202 121.223 0.176 0.000 2.191 281 L HA -0.153 4.213 4.340 0.042 0.000 0.212 281 L C 2.643 179.730 176.870 0.362 0.000 1.103 281 L CA 0.946 55.845 54.840 0.097 0.000 0.769 281 L CB -0.312 41.667 42.059 -0.134 0.000 0.908 281 L HN 0.437 nan 8.230 nan 0.000 0.438 282 A N -2.439 120.562 122.820 0.300 0.000 2.275 282 A HA -0.018 4.327 4.320 0.042 0.000 0.212 282 A C 0.918 178.668 177.584 0.276 0.000 1.201 282 A CA -0.211 51.981 52.037 0.260 0.000 0.843 282 A CB -0.482 18.609 19.000 0.150 0.000 0.873 282 A HN 0.287 nan 8.150 nan 0.000 0.492 283 H N 0.880 120.125 119.070 0.292 0.000 2.972 283 H HA 0.046 4.629 4.556 0.044 0.000 0.343 283 H C -1.742 173.689 175.328 0.171 0.000 1.054 283 H CA -0.873 55.292 56.048 0.194 0.000 1.412 283 H CB 1.010 30.866 29.762 0.157 0.000 1.385 283 H HN 0.004 nan 8.280 nan 0.000 0.600 284 P HA -0.180 nan 4.420 nan 0.000 0.218 284 P C 1.375 178.802 177.300 0.212 0.000 1.146 284 P CA 0.908 64.061 63.100 0.089 0.000 0.813 284 P CB -0.189 31.499 31.700 -0.020 0.000 0.778 285 F N -0.604 119.464 119.950 0.197 0.000 2.236 285 F HA -0.140 4.411 4.527 0.040 0.000 0.302 285 F C 1.193 176.805 175.800 -0.313 0.000 1.073 285 F CA 1.297 59.197 58.000 -0.167 0.000 1.336 285 F CB -0.579 38.122 39.000 -0.499 0.000 1.040 285 F HN -0.167 nan 8.300 nan 0.000 0.507 286 F N 0.004 120.007 119.950 0.088 0.000 2.660 286 F HA 0.188 4.739 4.527 0.039 0.000 0.297 286 F C 2.029 177.737 175.800 -0.154 0.000 1.132 286 F CA -0.085 57.844 58.000 -0.117 0.000 1.372 286 F CB -1.085 37.980 39.000 0.109 0.000 1.003 286 F HN 0.073 nan 8.300 nan 0.000 0.524 287 Q N 1.112 120.919 119.800 0.012 0.000 2.079 287 Q HA -0.168 4.198 4.340 0.042 0.000 0.200 287 Q C 1.067 177.024 176.000 -0.071 0.000 0.974 287 Q CA 1.815 57.614 55.803 -0.008 0.000 0.840 287 Q CB 0.049 28.788 28.738 0.001 0.000 0.898 287 Q HN 0.418 nan 8.270 nan 0.000 0.430 288 D N 0.008 120.336 120.400 -0.120 0.000 2.491 288 D HA 0.014 4.679 4.640 0.042 0.000 0.228 288 D C -0.079 176.114 176.300 -0.178 0.000 1.183 288 D CA -0.267 53.655 54.000 -0.131 0.000 0.827 288 D CB 0.039 40.770 40.800 -0.116 0.000 0.989 288 D HN 0.046 nan 8.370 nan 0.000 0.494 289 V N 1.484 121.265 119.914 -0.221 0.000 2.572 289 V HA 0.374 4.519 4.120 0.042 0.000 0.291 289 V C 0.355 176.298 176.094 -0.252 0.000 1.039 289 V CA 0.654 62.786 62.300 -0.279 0.000 1.055 289 V CB 0.742 32.281 31.823 -0.473 0.000 0.969 289 V HN 0.586 nan 8.190 nan 0.000 0.482 290 T N 3.271 117.711 114.554 -0.189 0.000 2.831 290 T HA 0.487 4.862 4.350 0.042 0.000 0.287 290 T C -0.481 174.156 174.700 -0.105 0.000 1.070 290 T CA -0.854 61.165 62.100 -0.134 0.000 1.010 290 T CB 1.638 70.448 68.868 -0.097 0.000 1.264 290 T HN 0.657 nan 8.240 nan 0.000 0.532 291 K N 1.833 122.192 120.400 -0.067 0.000 2.606 291 K HA 0.424 4.769 4.320 0.042 0.000 0.196 291 K C -2.580 173.999 176.600 -0.034 0.000 1.048 291 K CA -1.727 54.538 56.287 -0.035 0.000 1.017 291 K CB 0.179 32.673 32.500 -0.010 0.000 1.413 291 K HN 0.399 nan 8.250 nan 0.000 0.568 292 P HA 0.027 nan 4.420 nan 0.000 0.272 292 P C -0.987 176.293 177.300 -0.032 0.000 1.240 292 P CA -0.586 62.486 63.100 -0.047 0.000 0.791 292 P CB 0.898 32.557 31.700 -0.068 0.000 0.978 293 V N 3.691 123.598 119.914 -0.011 0.000 2.334 293 V HA 0.287 4.432 4.120 0.042 0.000 0.281 293 V C -1.762 174.347 176.094 0.024 0.000 1.016 293 V CA -1.473 60.830 62.300 0.005 0.000 0.832 293 V CB 0.906 32.736 31.823 0.012 0.000 0.999 293 V HN 0.660 nan 8.190 nan 0.000 0.439 294 P HA 0.092 nan 4.420 nan 0.000 0.269 294 P C -0.783 176.587 177.300 0.116 0.000 1.215 294 P CA -0.191 62.948 63.100 0.065 0.000 0.780 294 P CB 0.642 32.278 31.700 -0.105 0.000 0.898 295 H N 2.504 121.645 119.070 0.120 0.000 2.911 295 H HA 0.387 4.967 4.556 0.040 0.000 0.273 295 H C -0.583 174.832 175.328 0.146 0.000 1.157 295 H CA -0.210 55.898 56.048 0.100 0.000 1.402 295 H CB -0.662 29.157 29.762 0.094 0.000 1.463 295 H HN 0.230 nan 8.280 nan 0.000 0.475 296 L N 5.343 126.419 121.223 -0.244 0.000 2.322 296 L HA 0.451 4.816 4.340 0.042 0.000 0.279 296 L C 0.568 177.261 176.870 -0.295 0.000 1.036 296 L CA -0.807 53.918 54.840 -0.191 0.000 0.807 296 L CB 1.489 43.468 42.059 -0.132 0.000 1.226 296 L HN 0.561 nan 8.230 nan 0.000 0.433 297 R N 3.221 123.628 120.500 -0.154 0.000 2.575 297 R HA 0.337 4.702 4.340 0.042 0.000 0.281 297 R C -0.901 175.384 176.300 -0.025 0.000 1.272 297 R CA -0.751 55.288 56.100 -0.103 0.000 1.417 297 R CB 0.367 30.640 30.300 -0.045 0.000 1.121 297 R HN 0.420 nan 8.270 nan 0.000 0.583 298 L N 0.000 121.205 121.223 -0.031 0.000 2.949 298 L HA 0.000 4.365 4.340 0.042 0.000 0.249 298 L CA 0.000 54.852 54.840 0.020 0.000 0.813 298 L CB 0.000 42.050 42.059 -0.015 0.000 0.961 298 L HN 0.000 nan 8.230 nan 0.000 0.502