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 1jsv_1_A DATA FIRST_RESID 1 DATA SEQUENCE MENFQKVEKI GEGTYGVVYK ARNKLTGEVV ALKKIRXXXX XXXXXXTAIR DATA SEQUENCE EISLLKELNH PNIVKLLDVI HTENKLYLVF EFLHQDLKKF MDASALTGIP DATA SEQUENCE LPLIKSYLFQ LLQGLAFCHS HRVLHRDLKP QNLLINTEGA IKLADFGLAR DATA SEQUENCE AFGVPVRTYT HEVVTLWYRA 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 0.000 176.288 176.300 -0.019 0.000 1.140 1 M CA 0.000 55.217 55.300 -0.139 0.000 0.988 1 M CB 0.000 32.571 32.600 -0.048 0.000 1.302 2 E N 0.546 120.728 120.200 -0.030 0.000 2.481 2 E HA 0.149 4.508 4.350 0.015 0.000 0.195 2 E C 0.468 177.015 176.600 -0.089 0.000 1.047 2 E CA 0.569 56.940 56.400 -0.048 0.000 0.867 2 E CB -0.126 29.544 29.700 -0.050 0.000 0.858 2 E HN 0.516 nan 8.360 nan 0.000 0.513 3 N N -0.105 118.505 118.700 -0.150 0.000 2.353 3 N HA 0.050 4.799 4.740 0.015 0.000 0.185 3 N C -0.528 174.643 175.510 -0.565 0.000 1.098 3 N CA 0.342 53.154 53.050 -0.397 0.000 0.872 3 N CB 0.403 38.530 38.487 -0.600 0.000 0.970 3 N HN 0.113 nan 8.380 nan 0.000 0.467 4 F N 0.848 120.742 119.950 -0.093 0.000 2.495 4 F HA 0.314 4.850 4.527 0.015 0.000 0.327 4 F C 0.493 176.238 175.800 -0.093 0.000 1.103 4 F CA -0.929 57.019 58.000 -0.087 0.000 0.949 4 F CB 1.798 40.742 39.000 -0.094 0.000 1.142 4 F HN -0.265 nan 8.300 nan 0.000 0.457 5 Q N 4.543 124.393 119.800 0.082 0.000 2.400 5 Q HA 0.236 4.585 4.340 0.015 0.000 0.255 5 Q C -0.796 175.208 176.000 0.006 0.000 1.008 5 Q CA -0.729 55.083 55.803 0.015 0.000 0.841 5 Q CB 0.847 29.576 28.738 -0.014 0.000 1.220 5 Q HN 0.582 nan 8.270 nan 0.000 0.474 6 K N 2.680 123.056 120.400 -0.040 0.000 2.484 6 K HA 0.020 4.349 4.320 0.015 0.000 0.280 6 K C 0.284 176.868 176.600 -0.027 0.000 1.013 6 K CA -0.037 56.207 56.287 -0.072 0.000 1.029 6 K CB 1.249 33.600 32.500 -0.247 0.000 0.902 6 K HN 0.446 nan 8.250 nan 0.000 0.481 7 V N 1.553 121.472 119.914 0.010 0.000 3.455 7 V HA -0.013 4.116 4.120 0.015 0.000 0.250 7 V C 0.223 176.349 176.094 0.054 0.000 1.230 7 V CA 0.678 62.983 62.300 0.008 0.000 1.105 7 V CB -0.104 31.698 31.823 -0.036 0.000 0.850 7 V HN 1.015 nan 8.190 nan 0.000 0.461 8 E N -0.150 120.126 120.200 0.127 0.000 2.405 8 E HA 0.175 4.534 4.350 0.015 0.000 0.283 8 E C -1.125 175.633 176.600 0.263 0.000 1.140 8 E CA -0.782 55.722 56.400 0.173 0.000 0.904 8 E CB 0.958 30.716 29.700 0.096 0.000 1.209 8 E HN 0.057 nan 8.360 nan 0.000 0.428 9 K N 2.984 123.498 120.400 0.189 0.000 2.339 9 K HA 0.237 4.566 4.320 0.015 0.000 0.286 9 K C 0.239 176.805 176.600 -0.056 0.000 1.050 9 K CA -0.186 56.047 56.287 -0.089 0.000 0.956 9 K CB 0.524 32.919 32.500 -0.175 0.000 0.990 9 K HN 0.594 nan 8.250 nan 0.000 0.475 10 I N 2.585 123.102 120.570 -0.089 0.000 2.703 10 I HA 0.123 4.303 4.170 0.015 0.000 0.259 10 I C 1.110 177.200 176.117 -0.046 0.000 1.151 10 I CA 0.767 62.063 61.300 -0.006 0.000 1.470 10 I CB 0.356 38.385 38.000 0.048 0.000 1.112 10 I HN 0.942 nan 8.210 nan 0.000 0.437 11 G N 0.268 109.003 108.800 -0.108 0.000 2.327 11 G HA2 0.158 4.128 3.960 0.015 0.000 0.291 11 G HA3 0.158 4.128 3.960 0.015 0.000 0.291 11 G C -1.622 173.236 174.900 -0.070 0.000 1.290 11 G CA -0.805 44.248 45.100 -0.077 0.000 0.857 11 G HN 0.034 nan 8.290 nan 0.000 0.520 12 E N -0.225 119.972 120.200 -0.004 0.000 2.133 12 E HA 0.546 4.905 4.350 0.015 0.000 0.274 12 E C 0.656 177.307 176.600 0.085 0.000 0.930 12 E CA -0.102 56.371 56.400 0.121 0.000 0.770 12 E CB 1.794 31.585 29.700 0.151 0.000 1.104 12 E HN 0.762 nan 8.360 nan 0.000 0.403 13 G N 1.229 110.050 108.800 0.036 0.000 2.543 13 G HA2 0.070 4.039 3.960 0.015 0.000 0.267 13 G HA3 0.070 4.039 3.960 0.015 0.000 0.267 13 G C 0.768 175.622 174.900 -0.077 0.000 1.406 13 G CA -0.297 44.765 45.100 -0.063 0.000 1.048 13 G HN 0.462 nan 8.290 nan 0.000 0.548 14 T N -0.411 113.972 114.554 -0.285 0.000 2.701 14 T HA -0.112 4.247 4.350 0.015 0.000 0.263 14 T C 2.042 176.481 174.700 -0.435 0.000 1.040 14 T CA 1.969 63.787 62.100 -0.471 0.000 1.147 14 T CB -0.386 67.902 68.868 -0.967 0.000 0.865 14 T HN 0.457 nan 8.240 nan 0.000 0.426 15 Y N 1.084 121.309 120.300 -0.125 0.000 2.490 15 Y HA 0.480 5.039 4.550 0.015 0.000 0.285 15 Y C 1.530 177.120 175.900 -0.517 0.000 1.117 15 Y CA -0.135 57.812 58.100 -0.255 0.000 1.262 15 Y CB -0.085 38.190 38.460 -0.310 0.000 1.043 15 Y HN 0.364 nan 8.280 nan 0.000 0.553 16 G N -0.910 107.502 108.800 -0.647 0.000 2.340 16 G HA2 0.323 4.292 3.960 0.015 0.000 0.299 16 G HA3 0.323 4.292 3.960 0.015 0.000 0.299 16 G C -1.792 172.592 174.900 -0.861 0.000 1.291 16 G CA -0.609 43.737 45.100 -1.256 0.000 0.841 16 G HN -0.083 nan 8.290 nan 0.000 0.500 17 V N -0.495 119.102 119.914 -0.529 0.000 2.881 17 V HA 0.575 4.705 4.120 0.015 0.000 0.303 17 V C -0.073 175.925 176.094 -0.160 0.000 1.070 17 V CA -0.225 61.960 62.300 -0.193 0.000 1.074 17 V CB 1.369 33.128 31.823 -0.106 0.000 1.012 17 V HN 0.732 nan 8.190 nan 0.000 0.482 18 V N 7.250 127.043 119.914 -0.202 0.000 2.378 18 V HA 0.467 4.596 4.120 0.015 0.000 0.288 18 V C -0.885 175.107 176.094 -0.171 0.000 1.016 18 V CA -0.548 61.693 62.300 -0.098 0.000 0.840 18 V CB 1.128 32.913 31.823 -0.063 0.000 0.994 18 V HN 0.820 nan 8.190 nan 0.000 0.431 19 Y N 2.459 122.786 120.300 0.044 0.000 2.487 19 Y HA 0.509 5.068 4.550 0.015 0.000 0.337 19 Y C 0.402 176.326 175.900 0.041 0.000 1.076 19 Y CA -0.796 57.328 58.100 0.040 0.000 1.115 19 Y CB 1.762 40.236 38.460 0.023 0.000 1.235 19 Y HN 0.480 nan 8.280 nan 0.000 0.468 20 K N 1.778 122.295 120.400 0.196 0.000 2.234 20 K HA 0.761 5.090 4.320 0.015 0.000 0.282 20 K C -1.216 175.391 176.600 0.012 0.000 1.039 20 K CA -0.217 56.083 56.287 0.023 0.000 0.928 20 K CB 0.458 32.885 32.500 -0.122 0.000 1.039 20 K HN 0.778 nan 8.250 nan 0.000 0.470 21 A N 3.978 126.782 122.820 -0.027 0.000 2.556 21 A HA 0.529 4.858 4.320 0.015 0.000 0.294 21 A C -1.425 176.177 177.584 0.030 0.000 1.091 21 A CA -0.911 51.138 52.037 0.021 0.000 0.704 21 A CB 1.473 20.511 19.000 0.064 0.000 1.300 21 A HN 0.829 nan 8.150 nan 0.000 0.406 22 R N 1.343 121.873 120.500 0.051 0.000 2.338 22 R HA 0.321 4.670 4.340 0.015 0.000 0.317 22 R C -0.593 175.749 176.300 0.069 0.000 0.968 22 R CA -0.575 55.546 56.100 0.035 0.000 0.849 22 R CB 0.771 31.064 30.300 -0.012 0.000 1.128 22 R HN 0.799 nan 8.270 nan 0.000 0.448 23 N N 3.509 122.238 118.700 0.049 0.000 2.470 23 N HA 0.002 4.751 4.740 0.015 0.000 0.268 23 N C 0.003 175.419 175.510 -0.157 0.000 1.136 23 N CA 0.290 53.256 53.050 -0.140 0.000 0.961 23 N CB 1.105 39.515 38.487 -0.129 0.000 1.067 23 N HN 0.645 nan 8.380 nan 0.000 0.468 24 K N 3.489 123.757 120.400 -0.220 0.000 2.097 24 K HA -0.048 4.281 4.320 0.015 0.000 0.205 24 K C 1.602 178.119 176.600 -0.138 0.000 1.050 24 K CA 0.894 57.091 56.287 -0.150 0.000 0.938 24 K CB 0.115 32.526 32.500 -0.147 0.000 0.718 24 K HN 0.473 nan 8.250 nan 0.000 0.442 25 L N 0.908 122.021 121.223 -0.183 0.000 1.925 25 L HA -0.157 4.192 4.340 0.015 0.000 0.215 25 L C 2.796 179.609 176.870 -0.095 0.000 1.082 25 L CA 2.052 56.810 54.840 -0.137 0.000 0.764 25 L CB -1.241 40.724 42.059 -0.157 0.000 0.887 25 L HN 0.349 nan 8.230 nan 0.000 0.432 26 T N -2.625 111.874 114.554 -0.092 0.000 3.160 26 T HA 0.107 4.466 4.350 0.015 0.000 0.257 26 T C 1.421 176.099 174.700 -0.036 0.000 1.147 26 T CA 0.526 62.595 62.100 -0.052 0.000 1.064 26 T CB 0.008 68.855 68.868 -0.035 0.000 0.949 26 T HN 0.653 nan 8.240 nan 0.000 0.526 27 G N 0.948 109.719 108.800 -0.047 0.000 2.186 27 G HA2 -0.311 3.658 3.960 0.015 0.000 0.266 27 G HA3 -0.311 3.658 3.960 0.015 0.000 0.266 27 G C -0.081 174.814 174.900 -0.009 0.000 0.982 27 G CA 0.522 45.603 45.100 -0.030 0.000 0.670 27 G HN 0.866 nan 8.290 nan 0.000 0.533 28 E N -0.261 119.942 120.200 0.005 0.000 2.373 28 E HA 0.516 4.875 4.350 0.015 0.000 0.263 28 E C 0.355 176.977 176.600 0.037 0.000 1.073 28 E CA -0.461 55.959 56.400 0.033 0.000 0.894 28 E CB 1.099 30.831 29.700 0.054 0.000 1.008 28 E HN 0.261 nan 8.360 nan 0.000 0.420 29 V N 5.166 125.091 119.914 0.019 0.000 2.383 29 V HA 0.419 4.548 4.120 0.015 0.000 0.275 29 V C -0.080 176.015 176.094 0.001 0.000 1.036 29 V CA -0.239 62.028 62.300 -0.055 0.000 0.889 29 V CB 0.677 32.407 31.823 -0.155 0.000 0.985 29 V HN 0.600 nan 8.190 nan 0.000 0.459 30 V N 2.398 122.321 119.914 0.016 0.000 3.156 30 V HA 1.017 5.146 4.120 0.015 0.000 0.310 30 V C -0.168 176.019 176.094 0.154 0.000 1.234 30 V CA -1.150 61.232 62.300 0.137 0.000 1.065 30 V CB 2.013 33.926 31.823 0.150 0.000 1.088 30 V HN 0.908 nan 8.190 nan 0.000 0.451 31 A N 1.570 124.543 122.820 0.256 0.000 2.271 31 A HA 0.804 5.133 4.320 0.015 0.000 0.317 31 A C -0.950 176.751 177.584 0.195 0.000 1.245 31 A CA -0.425 51.767 52.037 0.259 0.000 0.857 31 A CB 0.751 19.919 19.000 0.280 0.000 1.175 31 A HN 1.127 nan 8.150 nan 0.000 0.512 32 L N 3.075 124.377 121.223 0.132 0.000 2.265 32 L HA 0.424 4.773 4.340 0.015 0.000 0.289 32 L C -0.283 176.684 176.870 0.162 0.000 1.033 32 L CA 0.100 54.981 54.840 0.068 0.000 0.814 32 L CB 0.903 42.940 42.059 -0.037 0.000 1.203 32 L HN 0.596 nan 8.230 nan 0.000 0.423 33 K N 5.779 126.291 120.400 0.186 0.000 2.339 33 K HA 0.345 4.674 4.320 0.015 0.000 0.264 33 K C -0.745 175.915 176.600 0.100 0.000 0.986 33 K CA -0.708 55.665 56.287 0.143 0.000 0.866 33 K CB 1.472 34.085 32.500 0.189 0.000 1.103 33 K HN 0.524 nan 8.250 nan 0.000 0.441 34 K N 3.110 123.535 120.400 0.042 0.000 2.201 34 K HA 0.358 4.687 4.320 0.015 0.000 0.278 34 K C -0.254 176.201 176.600 -0.243 0.000 1.027 34 K CA -0.658 55.568 56.287 -0.102 0.000 0.909 34 K CB 0.835 33.326 32.500 -0.015 0.000 1.062 34 K HN 0.280 nan 8.250 nan 0.000 0.465 35 I N 2.267 122.625 120.570 -0.353 0.000 2.330 35 I HA 0.504 4.684 4.170 0.015 0.000 0.289 35 I C 0.494 176.386 176.117 -0.374 0.000 1.001 35 I CA 0.094 61.157 61.300 -0.395 0.000 1.193 35 I CB 0.224 37.879 38.000 -0.574 0.000 1.345 35 I HN 1.035 nan 8.210 nan 0.000 0.461 48 A N 1.576 124.324 122.820 -0.120 0.000 1.908 48 A HA 0.125 4.454 4.320 0.015 0.000 0.218 48 A C 2.177 179.651 177.584 -0.183 0.000 1.181 48 A CA 1.828 53.728 52.037 -0.228 0.000 0.627 48 A CB -0.837 18.086 19.000 -0.128 0.000 0.818 48 A HN 0.416 nan 8.150 nan 0.000 0.445 49 I N -0.553 119.958 120.570 -0.099 0.000 2.252 49 I HA -0.127 4.053 4.170 0.015 0.000 0.245 49 I C 2.452 178.534 176.117 -0.059 0.000 1.102 49 I CA 1.271 62.529 61.300 -0.070 0.000 1.385 49 I CB -0.948 37.025 38.000 -0.045 0.000 1.064 49 I HN 0.233 nan 8.210 nan 0.000 0.414 50 R N 0.122 120.587 120.500 -0.058 0.000 2.096 50 R HA -0.123 4.226 4.340 0.015 0.000 0.235 50 R C 2.216 178.476 176.300 -0.067 0.000 1.127 50 R CA 0.925 56.996 56.100 -0.048 0.000 0.968 50 R CB -0.108 30.169 30.300 -0.039 0.000 0.861 50 R HN 0.261 nan 8.270 nan 0.000 0.440 51 E N 0.167 120.304 120.200 -0.105 0.000 2.047 51 E HA -0.153 4.206 4.350 0.015 0.000 0.191 51 E C 1.881 178.412 176.600 -0.114 0.000 0.987 51 E CA 0.972 57.298 56.400 -0.124 0.000 0.799 51 E CB -0.107 29.475 29.700 -0.197 0.000 0.752 51 E HN 0.153 nan 8.360 nan 0.000 0.449 52 I N 1.288 121.780 120.570 -0.131 0.000 2.208 52 I HA -0.221 3.958 4.170 0.015 0.000 0.245 52 I C 2.247 178.337 176.117 -0.045 0.000 1.097 52 I CA 1.138 62.390 61.300 -0.080 0.000 1.363 52 I CB -0.752 37.223 38.000 -0.042 0.000 1.051 52 I HN -0.079 nan 8.210 nan 0.000 0.413 53 S N 0.299 115.974 115.700 -0.042 0.000 2.419 53 S HA -0.151 4.328 4.470 0.015 0.000 0.233 53 S C 2.026 176.607 174.600 -0.031 0.000 1.016 53 S CA 1.216 59.398 58.200 -0.030 0.000 0.974 53 S CB -0.523 62.665 63.200 -0.021 0.000 0.786 53 S HN 0.559 nan 8.310 nan 0.000 0.492 54 L N 1.430 122.630 121.223 -0.037 0.000 2.056 54 L HA -0.021 4.328 4.340 0.015 0.000 0.207 54 L C 1.867 178.717 176.870 -0.034 0.000 1.078 54 L CA 1.318 56.135 54.840 -0.038 0.000 0.749 54 L CB -0.324 41.710 42.059 -0.041 0.000 0.901 54 L HN 0.259 nan 8.230 nan 0.000 0.433 55 L N 0.168 121.380 121.223 -0.019 0.000 2.083 55 L HA -0.224 4.125 4.340 0.015 0.000 0.209 55 L C 2.645 179.521 176.870 0.010 0.000 1.083 55 L CA 1.633 56.479 54.840 0.010 0.000 0.752 55 L CB -0.841 41.246 42.059 0.047 0.000 0.899 55 L HN 0.341 nan 8.230 nan 0.000 0.433 56 K N 0.579 120.972 120.400 -0.013 0.000 2.286 56 K HA -0.222 4.107 4.320 0.015 0.000 0.203 56 K C 1.734 178.328 176.600 -0.010 0.000 1.045 56 K CA 1.419 57.693 56.287 -0.021 0.000 0.935 56 K CB 0.157 32.636 32.500 -0.034 0.000 0.737 56 K HN 0.142 nan 8.250 nan 0.000 0.460 57 E N 0.187 120.378 120.200 -0.015 0.000 2.400 57 E HA 0.085 4.444 4.350 0.015 0.000 0.195 57 E C -0.128 176.472 176.600 0.001 0.000 1.012 57 E CA 0.288 56.678 56.400 -0.017 0.000 0.875 57 E CB 0.271 29.950 29.700 -0.036 0.000 0.859 57 E HN 0.274 nan 8.360 nan 0.000 0.498 58 L N 2.234 123.468 121.223 0.018 0.000 2.384 58 L HA 0.256 4.605 4.340 0.015 0.000 0.258 58 L C -0.427 176.583 176.870 0.232 0.000 1.266 58 L CA -0.168 54.751 54.840 0.132 0.000 1.162 58 L CB -0.767 41.322 42.059 0.052 0.000 1.375 58 L HN -0.067 nan 8.230 nan 0.000 0.420 59 N N 1.742 120.518 118.700 0.127 0.000 2.479 59 N HA 0.413 5.162 4.740 0.015 0.000 0.285 59 N C -0.510 174.823 175.510 -0.296 0.000 1.075 59 N CA -0.483 52.549 53.050 -0.031 0.000 0.967 59 N CB 1.133 39.600 38.487 -0.034 0.000 1.137 59 N HN 0.388 nan 8.380 nan 0.000 0.472 60 H N 1.601 120.416 119.070 -0.425 0.000 3.094 60 H HA 0.130 4.696 4.556 0.016 0.000 0.346 60 H C -2.332 172.822 175.328 -0.289 0.000 1.238 60 H CA -1.420 54.282 56.048 -0.577 0.000 1.209 60 H CB 2.177 31.344 29.762 -0.992 0.000 1.911 60 H HN 0.368 nan 8.280 nan 0.000 0.540 61 P HA -0.093 nan 4.420 nan 0.000 0.218 61 P C 0.061 177.328 177.300 -0.056 0.000 1.146 61 P CA 1.281 64.222 63.100 -0.266 0.000 0.813 61 P CB 0.257 31.755 31.700 -0.336 0.000 0.778 62 N N -0.883 117.927 118.700 0.183 0.000 2.273 62 N HA 0.138 4.888 4.740 0.015 0.000 0.231 62 N C -0.417 175.152 175.510 0.097 0.000 1.134 62 N CA -0.113 53.014 53.050 0.128 0.000 0.856 62 N CB 0.259 38.816 38.487 0.117 0.000 1.068 62 N HN 0.034 nan 8.380 nan 0.000 0.510 63 I N 1.255 121.878 120.570 0.090 0.000 2.466 63 I HA 0.233 4.412 4.170 0.015 0.000 0.289 63 I C 0.102 176.277 176.117 0.097 0.000 1.026 63 I CA -1.076 60.277 61.300 0.088 0.000 1.078 63 I CB 1.607 39.635 38.000 0.047 0.000 1.249 63 I HN -0.241 nan 8.210 nan 0.000 0.429 64 V N 6.376 126.364 119.914 0.124 0.000 2.509 64 V HA -0.055 4.074 4.120 0.015 0.000 0.297 64 V C 1.015 177.248 176.094 0.232 0.000 1.014 64 V CA -0.052 62.333 62.300 0.141 0.000 1.127 64 V CB -0.069 31.817 31.823 0.106 0.000 0.925 64 V HN 0.676 nan 8.190 nan 0.000 0.480 65 K N 5.212 125.716 120.400 0.174 0.000 2.448 65 K HA 0.173 4.502 4.320 0.015 0.000 0.278 65 K C -0.228 176.473 176.600 0.168 0.000 1.009 65 K CA -0.408 55.964 56.287 0.142 0.000 0.995 65 K CB 0.413 32.957 32.500 0.073 0.000 0.917 65 K HN 0.631 nan 8.250 nan 0.000 0.481 66 L N 7.801 129.048 121.223 0.040 0.000 2.295 66 L HA 0.091 4.440 4.340 0.015 0.000 0.288 66 L C 0.707 177.471 176.870 -0.177 0.000 1.079 66 L CA -0.271 54.408 54.840 -0.270 0.000 0.830 66 L CB 0.457 42.365 42.059 -0.252 0.000 1.200 66 L HN 0.882 nan 8.230 nan 0.000 0.438 67 L N 3.594 124.716 121.223 -0.168 0.000 2.068 67 L HA 0.142 4.491 4.340 0.015 0.000 0.204 67 L C 0.515 177.350 176.870 -0.059 0.000 1.076 67 L CA 0.883 55.687 54.840 -0.060 0.000 0.753 67 L CB -0.085 41.979 42.059 0.009 0.000 0.910 67 L HN 0.632 nan 8.230 nan 0.000 0.439 68 D N -1.655 118.684 120.400 -0.101 0.000 2.602 68 D HA 0.387 5.037 4.640 0.015 0.000 0.236 68 D C -1.416 174.835 176.300 -0.082 0.000 1.209 68 D CA -0.218 53.755 54.000 -0.046 0.000 0.831 68 D CB 3.640 44.472 40.800 0.054 0.000 1.478 68 D HN -0.368 nan 8.370 nan 0.000 0.438 69 V N 2.560 122.462 119.914 -0.020 0.000 2.376 69 V HA 0.457 4.586 4.120 0.015 0.000 0.287 69 V C -0.056 176.088 176.094 0.082 0.000 1.015 69 V CA -0.555 61.753 62.300 0.013 0.000 0.834 69 V CB 1.188 33.015 31.823 0.007 0.000 1.001 69 V HN 0.349 nan 8.190 nan 0.000 0.428 70 I N 4.552 125.204 120.570 0.135 0.000 2.371 70 I HA 0.359 4.538 4.170 0.015 0.000 0.282 70 I C 0.084 176.383 176.117 0.304 0.000 1.031 70 I CA -0.175 61.245 61.300 0.200 0.000 1.180 70 I CB 0.709 38.820 38.000 0.184 0.000 1.336 70 I HN 0.647 nan 8.210 nan 0.000 0.467 71 H N 5.459 124.599 119.070 0.117 0.000 2.594 71 H HA 0.428 4.993 4.556 0.015 0.000 0.304 71 H C -0.988 174.403 175.328 0.106 0.000 1.068 71 H CA -0.198 55.905 56.048 0.091 0.000 1.308 71 H CB 1.049 30.841 29.762 0.050 0.000 1.409 71 H HN 0.429 nan 8.280 nan 0.000 0.460 72 T N 4.246 118.875 114.554 0.126 0.000 2.928 72 T HA 0.068 4.428 4.350 0.015 0.000 0.296 72 T C -0.461 174.243 174.700 0.007 0.000 1.000 72 T CA -0.434 61.682 62.100 0.026 0.000 0.989 72 T CB 0.813 69.767 68.868 0.143 0.000 1.005 72 T HN 0.920 nan 8.240 nan 0.000 0.442 73 E N 4.724 124.877 120.200 -0.079 0.000 2.360 73 E HA -0.267 4.092 4.350 0.015 0.000 0.238 73 E C 0.384 176.975 176.600 -0.015 0.000 1.186 73 E CA 1.427 57.803 56.400 -0.039 0.000 0.719 73 E CB -1.927 27.782 29.700 0.015 0.000 1.236 73 E HN 0.768 nan 8.360 nan 0.000 0.386 74 N N -1.013 117.652 118.700 -0.058 0.000 2.863 74 N HA -0.201 4.548 4.740 0.015 0.000 0.245 74 N C -1.035 174.567 175.510 0.153 0.000 1.001 74 N CA 1.850 54.987 53.050 0.145 0.000 0.901 74 N CB -0.504 38.031 38.487 0.081 0.000 1.124 74 N HN 0.593 nan 8.380 nan 0.000 0.582 75 K N 0.638 121.109 120.400 0.118 0.000 2.235 75 K HA 0.492 4.822 4.320 0.015 0.000 0.266 75 K C -0.438 176.152 176.600 -0.016 0.000 0.980 75 K CA -0.619 55.660 56.287 -0.012 0.000 0.849 75 K CB 2.127 34.632 32.500 0.007 0.000 1.098 75 K HN -0.018 nan 8.250 nan 0.000 0.445 76 L N 3.649 124.699 121.223 -0.289 0.000 2.329 76 L HA 0.492 4.841 4.340 0.015 0.000 0.279 76 L C -1.722 174.822 176.870 -0.544 0.000 1.014 76 L CA -0.426 54.270 54.840 -0.240 0.000 0.814 76 L CB 0.799 42.720 42.059 -0.231 0.000 1.257 76 L HN 0.502 nan 8.230 nan 0.000 0.424 77 Y N 4.734 125.032 120.300 -0.004 0.000 2.421 77 Y HA 0.610 5.169 4.550 0.015 0.000 0.339 77 Y C -0.801 175.071 175.900 -0.046 0.000 0.996 77 Y CA -0.778 57.300 58.100 -0.036 0.000 1.046 77 Y CB 1.771 40.194 38.460 -0.063 0.000 1.226 77 Y HN 0.352 nan 8.280 nan 0.000 0.445 78 L N 3.974 125.262 121.223 0.108 0.000 2.307 78 L HA 0.700 5.049 4.340 0.015 0.000 0.284 78 L C -0.860 175.982 176.870 -0.046 0.000 1.023 78 L CA -1.213 53.625 54.840 -0.004 0.000 0.810 78 L CB 1.569 43.697 42.059 0.115 0.000 1.231 78 L HN 0.333 nan 8.230 nan 0.000 0.423 79 V N 3.397 123.181 119.914 -0.216 0.000 2.347 79 V HA 0.424 4.553 4.120 0.015 0.000 0.280 79 V C -0.322 175.653 176.094 -0.198 0.000 1.021 79 V CA -0.273 61.935 62.300 -0.154 0.000 0.847 79 V CB 0.949 32.683 31.823 -0.149 0.000 0.990 79 V HN 0.401 nan 8.190 nan 0.000 0.444 80 F N 1.913 121.886 119.950 0.038 0.000 2.541 80 F HA 0.476 5.011 4.527 0.014 0.000 0.331 80 F C 0.737 176.588 175.800 0.084 0.000 1.057 80 F CA -0.966 57.071 58.000 0.062 0.000 0.975 80 F CB 1.251 40.288 39.000 0.063 0.000 1.246 80 F HN 0.606 nan 8.300 nan 0.000 0.484 81 E N 1.290 121.664 120.200 0.289 0.000 2.413 81 E HA 0.066 4.426 4.350 0.015 0.000 0.263 81 E C -1.407 175.329 176.600 0.226 0.000 1.015 81 E CA -0.284 56.242 56.400 0.209 0.000 0.916 81 E CB 0.695 30.484 29.700 0.148 0.000 0.947 81 E HN 0.474 nan 8.360 nan 0.000 0.440 82 F N 3.983 123.960 119.950 0.046 0.000 2.404 82 F HA 0.464 5.001 4.527 0.016 0.000 0.339 82 F C -1.419 174.349 175.800 -0.054 0.000 1.105 82 F CA -0.762 57.228 58.000 -0.018 0.000 1.087 82 F CB 0.773 39.735 39.000 -0.063 0.000 1.143 82 F HN 0.427 nan 8.300 nan 0.000 0.491 83 L N 5.445 126.131 121.223 -0.896 0.000 2.370 83 L HA 0.346 4.696 4.340 0.015 0.000 0.266 83 L C 0.369 176.568 176.870 -1.120 0.000 1.002 83 L CA -0.518 53.914 54.840 -0.681 0.000 0.818 83 L CB 1.931 43.797 42.059 -0.322 0.000 1.325 83 L HN 0.643 nan 8.230 nan 0.000 0.418 84 H N -0.649 118.085 119.070 -0.560 0.000 2.495 84 H HA 0.095 4.660 4.556 0.014 0.000 0.287 84 H C 0.079 175.286 175.328 -0.202 0.000 1.033 84 H CA 0.742 56.600 56.048 -0.316 0.000 1.307 84 H CB 0.216 29.958 29.762 -0.033 0.000 1.401 84 H HN 0.473 nan 8.280 nan 0.000 0.555 85 Q N 0.446 120.182 119.800 -0.107 0.000 2.482 85 Q HA 0.216 4.565 4.340 0.015 0.000 0.286 85 Q C -1.728 174.215 176.000 -0.095 0.000 1.007 85 Q CA -1.046 54.724 55.803 -0.054 0.000 0.801 85 Q CB 2.000 30.742 28.738 0.007 0.000 1.455 85 Q HN 0.273 nan 8.270 nan 0.000 0.398 86 D N 0.955 121.326 120.400 -0.048 0.000 2.272 86 D HA 0.165 4.814 4.640 0.015 0.000 0.247 86 D C 0.493 176.792 176.300 -0.001 0.000 0.990 86 D CA -0.708 53.257 54.000 -0.059 0.000 0.931 86 D CB 1.027 41.788 40.800 -0.065 0.000 1.195 86 D HN 0.493 nan 8.370 nan 0.000 0.477 87 L N 0.471 121.678 121.223 -0.027 0.000 2.265 87 L HA -0.053 4.296 4.340 0.015 0.000 0.215 87 L C 1.854 178.792 176.870 0.113 0.000 1.117 87 L CA 1.648 56.522 54.840 0.057 0.000 0.782 87 L CB -0.706 41.348 42.059 -0.009 0.000 0.914 87 L HN 0.465 nan 8.230 nan 0.000 0.441 88 K N 0.662 121.094 120.400 0.054 0.000 2.025 88 K HA -0.220 4.109 4.320 0.015 0.000 0.207 88 K C 2.192 178.841 176.600 0.082 0.000 1.049 88 K CA 1.972 58.296 56.287 0.063 0.000 0.933 88 K CB -0.325 32.191 32.500 0.026 0.000 0.714 88 K HN 0.424 nan 8.250 nan 0.000 0.438 89 K N -0.936 119.516 120.400 0.086 0.000 2.057 89 K HA -0.132 4.197 4.320 0.015 0.000 0.207 89 K C 2.112 178.796 176.600 0.140 0.000 1.049 89 K CA 1.287 57.631 56.287 0.095 0.000 0.931 89 K CB -0.418 32.136 32.500 0.090 0.000 0.714 89 K HN 0.108 nan 8.250 nan 0.000 0.440 90 F N 1.506 121.477 119.950 0.035 0.000 2.171 90 F HA -0.140 4.398 4.527 0.017 0.000 0.300 90 F C 1.943 177.785 175.800 0.071 0.000 1.090 90 F CA 1.569 59.605 58.000 0.060 0.000 1.293 90 F CB -0.097 38.949 39.000 0.077 0.000 1.013 90 F HN 0.026 nan 8.300 nan 0.000 0.486 91 M N -0.417 119.200 119.600 0.029 0.000 2.132 91 M HA -0.198 4.291 4.480 0.015 0.000 0.263 91 M C 1.759 178.016 176.300 -0.072 0.000 1.065 91 M CA 1.670 56.944 55.300 -0.043 0.000 1.122 91 M CB -0.609 32.028 32.600 0.061 0.000 1.365 91 M HN -0.011 nan 8.290 nan 0.000 0.411 92 D N 0.684 121.072 120.400 -0.021 0.000 2.144 92 D HA -0.096 4.553 4.640 0.015 0.000 0.199 92 D C 1.866 178.137 176.300 -0.049 0.000 0.984 92 D CA 1.569 55.559 54.000 -0.016 0.000 0.834 92 D CB -0.101 40.708 40.800 0.016 0.000 0.955 92 D HN 0.336 nan 8.370 nan 0.000 0.465 93 A N -0.095 122.678 122.820 -0.077 0.000 2.067 93 A HA 0.003 4.333 4.320 0.015 0.000 0.217 93 A C 1.998 179.484 177.584 -0.164 0.000 1.156 93 A CA 0.797 52.780 52.037 -0.089 0.000 0.683 93 A CB 0.119 19.099 19.000 -0.033 0.000 0.808 93 A HN 0.094 nan 8.150 nan 0.000 0.455 94 S N -0.392 115.146 115.700 -0.271 0.000 2.572 94 S HA 0.389 4.869 4.470 0.015 0.000 0.228 94 S C 1.738 176.250 174.600 -0.146 0.000 0.963 94 S CA 0.301 58.343 58.200 -0.263 0.000 0.939 94 S CB 0.321 63.258 63.200 -0.438 0.000 0.804 94 S HN 0.693 nan 8.310 nan 0.000 0.480 95 A N 2.118 124.874 122.820 -0.106 0.000 1.940 95 A HA -0.069 4.260 4.320 0.015 0.000 0.219 95 A C 1.946 179.497 177.584 -0.054 0.000 1.176 95 A CA 1.208 53.206 52.037 -0.065 0.000 0.631 95 A CB -0.604 18.370 19.000 -0.043 0.000 0.814 95 A HN 0.493 nan 8.150 nan 0.000 0.446 96 L N -0.933 120.258 121.223 -0.054 0.000 2.027 96 L HA -0.117 4.232 4.340 0.015 0.000 0.206 96 L C 2.902 179.746 176.870 -0.043 0.000 1.074 96 L CA 2.079 56.893 54.840 -0.042 0.000 0.745 96 L CB -1.030 41.007 42.059 -0.037 0.000 0.898 96 L HN 0.648 nan 8.230 nan 0.000 0.433 97 T N -2.366 112.159 114.554 -0.050 0.000 3.037 97 T HA 0.317 4.676 4.350 0.015 0.000 0.251 97 T C 0.879 175.554 174.700 -0.042 0.000 1.079 97 T CA 0.467 62.542 62.100 -0.042 0.000 1.067 97 T CB 0.301 69.146 68.868 -0.039 0.000 0.948 97 T HN 0.522 nan 8.240 nan 0.000 0.496 98 G N 1.174 109.941 108.800 -0.056 0.000 2.721 98 G HA2 -0.084 3.885 3.960 0.015 0.000 0.686 98 G HA3 -0.084 3.885 3.960 0.015 0.000 0.686 98 G C -0.617 174.255 174.900 -0.046 0.000 1.236 98 G CA -0.545 44.527 45.100 -0.047 0.000 0.786 98 G HN 0.631 nan 8.290 nan 0.000 0.616 99 I N 3.227 123.777 120.570 -0.034 0.000 2.533 99 I HA 0.184 4.363 4.170 0.015 0.000 0.284 99 I C -1.363 174.774 176.117 0.033 0.000 1.109 99 I CA -1.458 59.846 61.300 0.007 0.000 1.412 99 I CB 0.812 38.867 38.000 0.092 0.000 1.396 99 I HN 0.281 nan 8.210 nan 0.000 0.543 100 P HA -0.075 nan 4.420 nan 0.000 0.266 100 P C 0.564 177.879 177.300 0.026 0.000 1.193 100 P CA -0.242 62.869 63.100 0.020 0.000 0.770 100 P CB 0.609 32.315 31.700 0.011 0.000 0.836 101 L N 6.114 127.358 121.223 0.035 0.000 2.042 101 L HA -0.101 4.248 4.340 0.015 0.000 0.210 101 L C -0.921 175.954 176.870 0.009 0.000 1.076 101 L CA 2.494 57.369 54.840 0.059 0.000 0.749 101 L CB -1.946 40.157 42.059 0.073 0.000 0.893 101 L HN 0.411 nan 8.230 nan 0.000 0.432 102 P HA -0.172 nan 4.420 nan 0.000 0.218 102 P C 1.813 179.056 177.300 -0.094 0.000 1.148 102 P CA 1.146 64.204 63.100 -0.071 0.000 0.822 102 P CB -0.036 31.626 31.700 -0.063 0.000 0.784 103 L N -1.188 119.970 121.223 -0.107 0.000 2.162 103 L HA 0.039 4.388 4.340 0.015 0.000 0.205 103 L C 2.126 178.831 176.870 -0.276 0.000 1.086 103 L CA 1.325 56.008 54.840 -0.262 0.000 0.778 103 L CB -1.011 40.897 42.059 -0.252 0.000 0.928 103 L HN -0.159 nan 8.230 nan 0.000 0.446 104 I N -0.327 120.216 120.570 -0.045 0.000 2.208 104 I HA -0.334 3.845 4.170 0.015 0.000 0.245 104 I C 2.515 178.715 176.117 0.139 0.000 1.097 104 I CA 1.544 62.912 61.300 0.113 0.000 1.363 104 I CB -0.306 37.832 38.000 0.230 0.000 1.051 104 I HN 0.292 nan 8.210 nan 0.000 0.413 105 K N 0.284 120.733 120.400 0.082 0.000 2.057 105 K HA -0.183 4.146 4.320 0.015 0.000 0.206 105 K C 2.354 179.065 176.600 0.185 0.000 1.050 105 K CA 1.594 57.934 56.287 0.089 0.000 0.935 105 K CB -0.066 32.314 32.500 -0.200 0.000 0.715 105 K HN 0.138 nan 8.250 nan 0.000 0.439 106 S N -0.482 115.251 115.700 0.055 0.000 2.383 106 S HA -0.134 4.345 4.470 0.015 0.000 0.227 106 S C 1.852 176.605 174.600 0.255 0.000 1.026 106 S CA 0.804 59.065 58.200 0.102 0.000 0.981 106 S CB -0.311 62.877 63.200 -0.021 0.000 0.818 106 S HN 0.364 nan 8.310 nan 0.000 0.472 107 Y N 1.153 121.518 120.300 0.108 0.000 2.163 107 Y HA 0.041 4.597 4.550 0.011 0.000 0.288 107 Y C 2.315 178.263 175.900 0.079 0.000 1.136 107 Y CA 0.517 58.664 58.100 0.078 0.000 1.147 107 Y CB -1.316 37.190 38.460 0.078 0.000 0.987 107 Y HN 0.302 nan 8.280 nan 0.000 0.509 108 L N -0.724 120.667 121.223 0.280 0.000 2.042 108 L HA -0.229 4.120 4.340 0.015 0.000 0.210 108 L C 2.232 179.196 176.870 0.156 0.000 1.076 108 L CA 1.555 56.497 54.840 0.171 0.000 0.749 108 L CB -1.242 40.861 42.059 0.074 0.000 0.893 108 L HN 0.124 nan 8.230 nan 0.000 0.432 109 F N 0.146 120.084 119.950 -0.021 0.000 2.102 109 F HA -0.244 4.276 4.527 -0.012 0.000 0.298 109 F C 2.549 178.219 175.800 -0.215 0.000 1.105 109 F CA 2.003 59.757 58.000 -0.412 0.000 1.239 109 F CB -0.342 38.402 39.000 -0.427 0.000 0.991 109 F HN 0.225 nan 8.300 nan 0.000 0.474 110 Q N -0.131 119.676 119.800 0.011 0.000 2.119 110 Q HA -0.155 4.194 4.340 0.015 0.000 0.201 110 Q C 2.326 178.275 176.000 -0.085 0.000 0.972 110 Q CA 1.660 57.434 55.803 -0.049 0.000 0.847 110 Q CB -0.251 28.534 28.738 0.079 0.000 0.903 110 Q HN 0.452 nan 8.270 nan 0.000 0.433 111 L N 0.190 121.388 121.223 -0.041 0.000 2.141 111 L HA -0.188 4.161 4.340 0.015 0.000 0.209 111 L C 2.167 178.987 176.870 -0.083 0.000 1.094 111 L CA 0.807 55.622 54.840 -0.042 0.000 0.763 111 L CB -0.287 41.765 42.059 -0.011 0.000 0.908 111 L HN 0.238 nan 8.230 nan 0.000 0.437 112 L N -0.936 120.205 121.223 -0.136 0.000 2.156 112 L HA -0.184 4.166 4.340 0.015 0.000 0.208 112 L C 2.630 179.359 176.870 -0.235 0.000 1.095 112 L CA 0.996 55.739 54.840 -0.163 0.000 0.770 112 L CB -0.353 41.590 42.059 -0.192 0.000 0.914 112 L HN 0.314 nan 8.230 nan 0.000 0.439 113 Q N -0.398 119.214 119.800 -0.314 0.000 2.119 113 Q HA -0.139 4.210 4.340 0.015 0.000 0.201 113 Q C 2.309 178.132 176.000 -0.296 0.000 0.972 113 Q CA 1.420 57.056 55.803 -0.277 0.000 0.847 113 Q CB -0.327 28.273 28.738 -0.230 0.000 0.903 113 Q HN 0.600 nan 8.270 nan 0.000 0.433 114 G N 0.515 109.158 108.800 -0.262 0.000 2.402 114 G HA2 -0.217 3.753 3.960 0.015 0.000 0.216 114 G HA3 -0.217 3.753 3.960 0.015 0.000 0.216 114 G C 1.280 176.020 174.900 -0.267 0.000 1.162 114 G CA 0.402 45.301 45.100 -0.336 0.000 0.777 114 G HN 0.131 nan 8.290 nan 0.000 0.539 115 L N 1.350 122.460 121.223 -0.189 0.000 2.056 115 L HA 0.145 4.494 4.340 0.015 0.000 0.207 115 L C 3.239 179.829 176.870 -0.466 0.000 1.078 115 L CA 1.489 56.127 54.840 -0.337 0.000 0.749 115 L CB -1.029 40.871 42.059 -0.265 0.000 0.901 115 L HN 0.287 nan 8.230 nan 0.000 0.433 116 A N -1.129 121.542 122.820 -0.247 0.000 1.908 116 A HA -0.285 4.044 4.320 0.015 0.000 0.218 116 A C 2.294 179.802 177.584 -0.126 0.000 1.181 116 A CA 1.823 53.779 52.037 -0.134 0.000 0.627 116 A CB -0.970 17.972 19.000 -0.098 0.000 0.818 116 A HN 0.415 nan 8.150 nan 0.000 0.445 117 F N 0.431 120.186 119.950 -0.325 0.000 2.075 117 F HA -0.224 4.313 4.527 0.017 0.000 0.297 117 F C 2.478 178.164 175.800 -0.190 0.000 1.113 117 F CA 1.806 59.639 58.000 -0.278 0.000 1.218 117 F CB -0.769 37.965 39.000 -0.443 0.000 0.984 117 F HN 0.289 nan 8.300 nan 0.000 0.472 118 C N 0.492 119.618 119.300 -0.290 0.000 2.413 118 C HA -0.222 4.247 4.460 0.015 0.000 0.276 118 C C 2.680 177.618 174.990 -0.086 0.000 1.236 118 C CA 1.668 60.480 59.018 -0.343 0.000 1.735 118 C CB -1.861 25.428 27.740 -0.752 0.000 2.031 118 C HN 0.572 nan 8.230 nan 0.000 0.474 119 H N 0.639 119.665 119.070 -0.073 0.000 2.456 119 H HA -0.136 4.431 4.556 0.017 0.000 0.296 119 H C 2.427 177.688 175.328 -0.111 0.000 1.079 119 H CA 1.427 57.465 56.048 -0.017 0.000 1.322 119 H CB -0.021 29.760 29.762 0.032 0.000 1.388 119 H HN 0.625 nan 8.280 nan 0.000 0.538 120 S N 0.236 115.860 115.700 -0.127 0.000 2.453 120 S HA -0.129 4.350 4.470 0.015 0.000 0.231 120 S C 1.282 175.636 174.600 -0.410 0.000 1.005 120 S CA 0.756 58.787 58.200 -0.282 0.000 0.949 120 S CB -0.031 62.946 63.200 -0.371 0.000 0.774 120 S HN 0.524 nan 8.310 nan 0.000 0.510 121 H N 0.939 119.867 119.070 -0.237 0.000 2.507 121 H HA 0.414 4.978 4.556 0.014 0.000 0.294 121 H C 0.229 175.495 175.328 -0.104 0.000 1.064 121 H CA -0.050 55.869 56.048 -0.214 0.000 1.138 121 H CB -0.017 29.538 29.762 -0.344 0.000 1.515 121 H HN 0.339 nan 8.280 nan 0.000 0.547 122 R N -0.020 120.494 120.500 0.023 0.000 3.525 122 R HA -0.133 4.216 4.340 0.015 0.000 0.276 122 R C -0.895 175.459 176.300 0.090 0.000 1.116 122 R CA 0.282 56.410 56.100 0.047 0.000 0.745 122 R CB -1.725 28.588 30.300 0.021 0.000 1.185 122 R HN -0.008 nan 8.270 nan 0.000 0.454 123 V N 1.550 121.552 119.914 0.147 0.000 2.459 123 V HA 0.457 4.586 4.120 0.015 0.000 0.295 123 V C 0.060 176.426 176.094 0.453 0.000 1.029 123 V CA -0.781 61.651 62.300 0.221 0.000 0.874 123 V CB 1.706 33.627 31.823 0.163 0.000 0.985 123 V HN 0.012 nan 8.190 nan 0.000 0.438 124 L N 2.679 124.141 121.223 0.399 0.000 2.332 124 L HA 0.532 4.881 4.340 0.015 0.000 0.269 124 L C 0.897 177.925 176.870 0.263 0.000 1.016 124 L CA -0.151 54.952 54.840 0.439 0.000 0.809 124 L CB 0.937 43.146 42.059 0.250 0.000 1.280 124 L HN 0.729 nan 8.230 nan 0.000 0.447 125 H N 0.425 119.378 119.070 -0.195 0.000 2.337 125 H HA 0.142 4.707 4.556 0.014 0.000 0.311 125 H C 1.404 176.625 175.328 -0.177 0.000 1.054 125 H CA 1.332 56.996 56.048 -0.639 0.000 1.385 125 H CB 0.397 29.492 29.762 -1.112 0.000 1.437 125 H HN 0.522 nan 8.280 nan 0.000 0.553 126 R N -0.480 120.115 120.500 0.159 0.000 3.606 126 R HA -0.194 4.155 4.340 0.015 0.000 0.439 126 R C -0.912 175.477 176.300 0.149 0.000 0.585 126 R CA 1.591 57.775 56.100 0.140 0.000 1.521 126 R CB -1.767 28.627 30.300 0.156 0.000 2.112 126 R HN 0.541 nan 8.270 nan 0.000 0.375 127 D N 0.613 121.210 120.400 0.327 0.000 2.945 127 D HA 0.285 4.934 4.640 0.015 0.000 0.369 127 D C -0.933 175.368 176.300 0.002 0.000 1.294 127 D CA -0.346 53.759 54.000 0.175 0.000 0.778 127 D CB 0.226 41.113 40.800 0.146 0.000 1.188 127 D HN 0.090 nan 8.370 nan 0.000 0.479 128 L N 1.936 123.019 121.223 -0.234 0.000 2.456 128 L HA 0.347 4.696 4.340 0.015 0.000 0.272 128 L C 0.485 177.146 176.870 -0.348 0.000 1.189 128 L CA 0.781 55.334 54.840 -0.478 0.000 0.846 128 L CB 0.516 42.347 42.059 -0.379 0.000 1.111 128 L HN 0.256 nan 8.230 nan 0.000 0.475 129 K N 2.057 122.196 120.400 -0.434 0.000 2.625 129 K HA 0.378 4.707 4.320 0.015 0.000 0.284 129 K C -2.812 173.545 176.600 -0.404 0.000 0.984 129 K CA -1.362 54.555 56.287 -0.616 0.000 0.865 129 K CB 1.216 33.483 32.500 -0.388 0.000 1.468 129 K HN 0.040 nan 8.250 nan 0.000 0.407 130 P HA -0.197 nan 4.420 nan 0.000 0.216 130 P C 0.956 178.180 177.300 -0.127 0.000 1.150 130 P CA 1.462 64.457 63.100 -0.174 0.000 0.843 130 P CB 0.169 31.828 31.700 -0.069 0.000 0.787 131 Q N -0.812 118.913 119.800 -0.124 0.000 2.234 131 Q HA -0.163 4.186 4.340 0.015 0.000 0.206 131 Q C 1.089 177.022 176.000 -0.111 0.000 0.980 131 Q CA 1.465 57.209 55.803 -0.099 0.000 0.869 131 Q CB -0.535 28.146 28.738 -0.095 0.000 0.912 131 Q HN 0.422 nan 8.270 nan 0.000 0.436 132 N N -0.714 117.906 118.700 -0.134 0.000 2.235 132 N HA 0.071 4.820 4.740 0.015 0.000 0.209 132 N C -0.661 174.775 175.510 -0.123 0.000 1.122 132 N CA 0.065 53.045 53.050 -0.116 0.000 0.845 132 N CB 0.226 38.674 38.487 -0.065 0.000 1.004 132 N HN 0.058 nan 8.380 nan 0.000 0.499 133 L N 1.128 122.267 121.223 -0.141 0.000 2.298 133 L HA 0.479 4.828 4.340 0.015 0.000 0.284 133 L C -0.492 176.279 176.870 -0.164 0.000 1.013 133 L CA -0.701 54.049 54.840 -0.150 0.000 0.824 133 L CB 1.429 43.389 42.059 -0.165 0.000 1.221 133 L HN -0.027 nan 8.230 nan 0.000 0.418 134 L N 5.369 126.491 121.223 -0.169 0.000 2.317 134 L HA 0.650 5.000 4.340 0.015 0.000 0.281 134 L C -0.084 176.653 176.870 -0.222 0.000 1.024 134 L CA -0.699 54.030 54.840 -0.185 0.000 0.810 134 L CB 1.881 43.836 42.059 -0.174 0.000 1.240 134 L HN 0.579 nan 8.230 nan 0.000 0.427 135 I N 0.011 120.442 120.570 -0.232 0.000 2.846 135 I HA 0.676 4.855 4.170 0.015 0.000 0.307 135 I C -0.973 175.046 176.117 -0.164 0.000 1.053 135 I CA -0.720 60.427 61.300 -0.256 0.000 1.050 135 I CB 2.260 40.035 38.000 -0.375 0.000 1.239 135 I HN 0.634 nan 8.210 nan 0.000 0.439 136 N N 0.338 118.965 118.700 -0.122 0.000 2.701 136 N HA 0.342 5.092 4.740 0.015 0.000 0.290 136 N C 0.355 175.819 175.510 -0.077 0.000 1.338 136 N CA -0.179 52.831 53.050 -0.066 0.000 0.799 136 N CB 0.917 39.390 38.487 -0.023 0.000 1.491 136 N HN 0.731 nan 8.380 nan 0.000 0.540 137 T N -3.137 111.373 114.554 -0.074 0.000 3.072 137 T HA 0.001 4.360 4.350 0.015 0.000 0.266 137 T C 0.406 175.071 174.700 -0.057 0.000 1.127 137 T CA 0.824 62.873 62.100 -0.086 0.000 1.107 137 T CB -0.393 68.412 68.868 -0.104 0.000 0.910 137 T HN 0.642 nan 8.240 nan 0.000 0.513 138 E N 1.154 121.334 120.200 -0.034 0.000 2.403 138 E HA 0.322 4.681 4.350 0.015 0.000 0.188 138 E C 1.403 178.005 176.600 0.004 0.000 1.056 138 E CA 0.103 56.493 56.400 -0.017 0.000 0.892 138 E CB -0.128 29.565 29.700 -0.011 0.000 1.049 138 E HN 0.661 nan 8.360 nan 0.000 0.465 139 G N 1.446 110.257 108.800 0.019 0.000 2.159 139 G HA2 -0.321 3.648 3.960 0.015 0.000 0.256 139 G HA3 -0.321 3.648 3.960 0.015 0.000 0.256 139 G C 0.390 175.381 174.900 0.151 0.000 0.977 139 G CA 0.181 45.333 45.100 0.085 0.000 0.652 139 G HN 0.511 nan 8.290 nan 0.000 0.531 140 A N -0.597 122.262 122.820 0.065 0.000 2.293 140 A HA 0.862 5.191 4.320 0.015 0.000 0.302 140 A C -0.042 177.510 177.584 -0.052 0.000 1.119 140 A CA 0.043 52.102 52.037 0.035 0.000 0.823 140 A CB 1.114 20.109 19.000 -0.008 0.000 1.097 140 A HN 1.444 nan 8.150 nan 0.000 0.491 141 I N 0.274 120.782 120.570 -0.103 0.000 2.582 141 I HA 0.535 4.714 4.170 0.015 0.000 0.292 141 I C -0.833 175.203 176.117 -0.135 0.000 1.066 141 I CA -0.441 60.699 61.300 -0.266 0.000 1.053 141 I CB 1.738 39.417 38.000 -0.534 0.000 1.241 141 I HN 0.702 nan 8.210 nan 0.000 0.421 142 K N 6.678 127.005 120.400 -0.123 0.000 2.482 142 K HA 0.557 4.886 4.320 0.015 0.000 0.257 142 K C -1.656 174.931 176.600 -0.022 0.000 0.969 142 K CA -0.908 55.354 56.287 -0.042 0.000 0.842 142 K CB 2.524 35.011 32.500 -0.022 0.000 1.359 142 K HN 0.403 nan 8.250 nan 0.000 0.441 143 L N 1.839 123.100 121.223 0.063 0.000 2.276 143 L HA 0.428 4.777 4.340 0.015 0.000 0.286 143 L C -0.044 176.935 176.870 0.181 0.000 1.061 143 L CA -0.212 54.707 54.840 0.130 0.000 0.807 143 L CB 1.459 43.715 42.059 0.328 0.000 1.177 143 L HN 0.721 nan 8.230 nan 0.000 0.429 144 A N 1.592 124.475 122.820 0.105 0.000 2.294 144 A HA 0.607 4.936 4.320 0.015 0.000 0.330 144 A C 0.071 177.726 177.584 0.119 0.000 1.133 144 A CA -0.423 51.632 52.037 0.030 0.000 0.836 144 A CB 0.558 19.478 19.000 -0.133 0.000 1.190 144 A HN 0.849 nan 8.150 nan 0.000 0.492 145 D N -1.421 118.959 120.400 -0.034 0.000 3.012 145 D HA -0.170 4.479 4.640 0.015 0.000 0.222 145 D C -0.432 175.804 176.300 -0.107 0.000 1.167 145 D CA 1.151 55.139 54.000 -0.019 0.000 0.854 145 D CB -1.849 38.946 40.800 -0.008 0.000 1.107 145 D HN 0.419 nan 8.370 nan 0.000 0.421 146 F N 0.959 120.858 119.950 -0.085 0.000 2.557 146 F HA 0.360 4.898 4.527 0.017 0.000 0.384 146 F C 1.832 177.561 175.800 -0.117 0.000 1.057 146 F CA 1.796 59.684 58.000 -0.188 0.000 1.169 146 F CB 0.392 39.450 39.000 0.097 0.000 1.070 146 F HN 0.228 nan 8.300 nan 0.000 0.554 147 G N 3.921 112.711 108.800 -0.016 0.000 2.175 147 G HA2 -0.288 3.681 3.960 0.015 0.000 0.244 147 G HA3 -0.288 3.681 3.960 0.015 0.000 0.244 147 G C 0.764 175.650 174.900 -0.024 0.000 0.982 147 G CA 0.195 45.334 45.100 0.064 0.000 0.641 147 G HN 0.553 nan 8.290 nan 0.000 0.527 148 L N 1.046 122.262 121.223 -0.011 0.000 2.217 148 L HA 0.403 4.752 4.340 0.015 0.000 0.211 148 L C 3.136 180.029 176.870 0.038 0.000 1.107 148 L CA 2.439 57.297 54.840 0.029 0.000 0.783 148 L CB -1.213 41.009 42.059 0.271 0.000 0.919 148 L HN 0.521 nan 8.230 nan 0.000 0.442 149 A N -0.122 122.749 122.820 0.086 0.000 1.908 149 A HA -0.255 4.074 4.320 0.015 0.000 0.218 149 A C 2.537 180.153 177.584 0.055 0.000 1.181 149 A CA 1.910 54.033 52.037 0.144 0.000 0.627 149 A CB -0.516 18.559 19.000 0.125 0.000 0.818 149 A HN 0.421 nan 8.150 nan 0.000 0.445 150 R N -0.451 120.044 120.500 -0.008 0.000 2.115 150 R HA 0.049 4.398 4.340 0.015 0.000 0.226 150 R C 2.158 178.364 176.300 -0.157 0.000 1.100 150 R CA 1.373 57.448 56.100 -0.040 0.000 0.980 150 R CB -0.414 29.872 30.300 -0.024 0.000 0.875 150 R HN 0.371 nan 8.270 nan 0.000 0.445 151 A N 0.059 122.686 122.820 -0.322 0.000 1.898 151 A HA -0.057 4.272 4.320 0.015 0.000 0.216 151 A C 1.167 178.282 177.584 -0.783 0.000 1.181 151 A CA 1.112 52.738 52.037 -0.686 0.000 0.620 151 A CB -0.204 18.134 19.000 -1.104 0.000 0.819 151 A HN 0.453 nan 8.150 nan 0.000 0.442 152 F N -1.706 118.148 119.950 -0.159 0.000 2.798 152 F HA 0.471 5.007 4.527 0.015 0.000 0.328 152 F C 1.251 177.033 175.800 -0.031 0.000 1.098 152 F CA -0.138 57.743 58.000 -0.198 0.000 1.172 152 F CB -0.189 38.476 39.000 -0.559 0.000 1.072 152 F HN 0.447 nan 8.300 nan 0.000 0.555 153 G N 0.909 109.800 108.800 0.152 0.000 2.829 153 G HA2 -0.049 3.920 3.960 0.015 0.000 0.628 153 G HA3 -0.049 3.920 3.960 0.015 0.000 0.628 153 G C -1.146 173.915 174.900 0.269 0.000 1.412 153 G CA -0.683 44.524 45.100 0.178 0.000 0.864 153 G HN 0.165 nan 8.290 nan 0.000 0.544 154 V N 2.604 122.627 119.914 0.183 0.000 2.378 154 V HA 0.635 4.764 4.120 0.015 0.000 0.288 154 V C -1.160 174.990 176.094 0.094 0.000 1.016 154 V CA -0.735 61.652 62.300 0.145 0.000 0.840 154 V CB 1.334 33.216 31.823 0.099 0.000 0.994 154 V HN 0.927 nan 8.190 nan 0.000 0.431 155 P HA 0.418 nan 4.420 nan 0.000 0.281 155 P C 0.864 178.169 177.300 0.008 0.000 1.264 155 P CA -0.424 62.700 63.100 0.040 0.000 0.824 155 P CB 1.845 33.564 31.700 0.033 0.000 1.092 156 V N -0.082 119.837 119.914 0.008 0.000 2.427 156 V HA -0.089 4.040 4.120 0.015 0.000 0.248 156 V C 1.096 177.180 176.094 -0.016 0.000 1.051 156 V CA 1.701 64.000 62.300 -0.002 0.000 1.048 156 V CB -0.771 31.056 31.823 0.006 0.000 0.666 156 V HN 0.531 nan 8.190 nan 0.000 0.456 157 R N -0.310 120.179 120.500 -0.018 0.000 2.686 157 R HA 0.488 4.837 4.340 0.015 0.000 0.286 157 R C 0.093 176.353 176.300 -0.065 0.000 0.969 157 R CA -0.138 55.941 56.100 -0.035 0.000 0.898 157 R CB 1.574 31.872 30.300 -0.004 0.000 1.183 157 R HN 0.357 nan 8.270 nan 0.000 0.456 158 T N -0.438 114.065 114.554 -0.086 0.000 2.698 158 T HA -0.000 4.359 4.350 0.015 0.000 0.295 158 T C 1.346 175.986 174.700 -0.100 0.000 1.007 158 T CA 0.156 62.215 62.100 -0.068 0.000 0.980 158 T CB 0.119 68.960 68.868 -0.045 0.000 1.036 158 T HN 0.648 nan 8.240 nan 0.000 0.526 159 Y N -0.298 119.888 120.300 -0.190 0.000 2.315 159 Y HA 0.001 4.560 4.550 0.015 0.000 0.288 159 Y C 2.234 177.978 175.900 -0.261 0.000 1.154 159 Y CA 1.185 59.161 58.100 -0.206 0.000 1.229 159 Y CB -1.860 36.525 38.460 -0.125 0.000 0.980 159 Y HN 0.727 nan 8.280 nan 0.000 0.540 160 T N -4.043 110.009 114.554 -0.837 0.000 3.144 160 T HA 0.133 4.493 4.350 0.015 0.000 0.249 160 T C 0.096 174.659 174.700 -0.228 0.000 1.089 160 T CA 0.576 62.299 62.100 -0.628 0.000 0.989 160 T CB -0.979 67.501 68.868 -0.647 0.000 0.992 160 T HN 0.711 nan 8.240 nan 0.000 0.540 161 H N -0.635 118.333 119.070 -0.170 0.000 3.642 161 H HA -0.130 4.435 4.556 0.015 0.000 0.185 161 H C 0.260 175.530 175.328 -0.097 0.000 0.992 161 H CA 1.013 56.999 56.048 -0.102 0.000 1.216 161 H CB -1.756 27.953 29.762 -0.087 0.000 1.055 161 H HN 0.695 nan 8.280 nan 0.000 0.351 162 E N 1.378 121.543 120.200 -0.060 0.000 2.398 162 E HA 0.274 4.633 4.350 0.015 0.000 0.263 162 E C -0.057 176.507 176.600 -0.059 0.000 1.046 162 E CA -0.099 56.263 56.400 -0.063 0.000 0.908 162 E CB 0.735 30.378 29.700 -0.096 0.000 0.963 162 E HN 0.164 nan 8.360 nan 0.000 0.431 163 V N 4.836 124.714 119.914 -0.059 0.000 2.521 163 V HA 0.003 4.132 4.120 0.015 0.000 0.286 163 V C 0.135 176.173 176.094 -0.093 0.000 1.034 163 V CA -0.344 61.919 62.300 -0.063 0.000 1.045 163 V CB 1.047 32.834 31.823 -0.060 0.000 0.974 163 V HN 0.473 nan 8.190 nan 0.000 0.480 164 V N 4.787 124.653 119.914 -0.081 0.000 2.572 164 V HA 0.069 4.198 4.120 0.015 0.000 0.291 164 V C 0.928 176.955 176.094 -0.110 0.000 1.039 164 V CA 0.232 62.477 62.300 -0.093 0.000 1.055 164 V CB 1.384 33.166 31.823 -0.067 0.000 0.969 164 V HN 1.021 nan 8.190 nan 0.000 0.482 165 T N 5.326 119.784 114.554 -0.160 0.000 2.930 165 T HA 0.164 4.523 4.350 0.015 0.000 0.306 165 T C 0.568 175.218 174.700 -0.084 0.000 1.045 165 T CA -0.297 61.648 62.100 -0.258 0.000 1.134 165 T CB 0.247 68.900 68.868 -0.358 0.000 0.961 165 T HN 0.420 nan 8.240 nan 0.000 0.545 166 L N 4.729 125.933 121.223 -0.032 0.000 2.693 166 L HA 0.332 4.681 4.340 0.015 0.000 0.235 166 L C 1.396 178.379 176.870 0.189 0.000 1.127 166 L CA 0.144 55.037 54.840 0.087 0.000 0.914 166 L CB -0.728 41.385 42.059 0.091 0.000 1.193 166 L HN 0.751 nan 8.230 nan 0.000 0.502 167 W N -0.320 120.876 121.300 -0.174 0.000 2.331 167 W HA -0.202 4.466 4.660 0.014 0.000 0.291 167 W C 1.668 177.877 176.519 -0.517 0.000 1.214 167 W CA 0.912 57.990 57.345 -0.445 0.000 1.228 167 W CB -1.074 27.905 29.460 -0.801 0.000 1.135 167 W HN 0.242 nan 8.180 nan 0.000 0.537 168 Y N -1.046 119.473 120.300 0.365 0.000 2.507 168 Y HA 0.271 4.831 4.550 0.016 0.000 0.254 168 Y C 1.201 177.305 175.900 0.340 0.000 1.171 168 Y CA -0.817 57.487 58.100 0.340 0.000 1.238 168 Y CB -0.572 38.012 38.460 0.208 0.000 1.148 168 Y HN -0.312 nan 8.280 nan 0.000 0.525 169 R N 2.000 122.669 120.500 0.282 0.000 2.401 169 R HA 0.476 4.825 4.340 0.015 0.000 0.299 169 R C 0.266 176.507 176.300 -0.100 0.000 1.064 169 R CA -0.111 56.047 56.100 0.098 0.000 1.000 169 R CB 0.363 30.670 30.300 0.012 0.000 0.973 169 R HN 0.245 nan 8.270 nan 0.000 0.438 170 A N 6.487 129.130 122.820 -0.294 0.000 2.466 170 A HA 0.190 4.519 4.320 0.015 0.000 0.238 170 A C -1.549 175.671 177.584 -0.607 0.000 1.074 170 A CA -1.227 50.310 52.037 -0.834 0.000 0.774 170 A CB 0.126 18.850 19.000 -0.459 0.000 1.015 170 A HN 0.759 nan 8.150 nan 0.000 0.498 171 P HA -0.185 nan 4.420 nan 0.000 0.218 171 P C 1.036 178.406 177.300 0.117 0.000 1.149 171 P CA 1.500 64.486 63.100 -0.189 0.000 0.817 171 P CB 0.013 31.721 31.700 0.013 0.000 0.785 172 E N 0.579 120.885 120.200 0.176 0.000 2.265 172 E HA -0.134 4.225 4.350 0.015 0.000 0.196 172 E C 2.037 178.722 176.600 0.143 0.000 0.996 172 E CA 0.957 57.556 56.400 0.330 0.000 0.832 172 E CB -1.072 28.849 29.700 0.368 0.000 0.756 172 E HN 0.326 nan 8.360 nan 0.000 0.491 173 I N 0.707 121.261 120.570 -0.027 0.000 2.406 173 I HA -0.158 4.021 4.170 0.015 0.000 0.249 173 I C 2.529 178.631 176.117 -0.026 0.000 1.122 173 I CA 0.549 61.796 61.300 -0.088 0.000 1.431 173 I CB -0.206 37.622 38.000 -0.287 0.000 1.087 173 I HN 0.015 nan 8.210 nan 0.000 0.424 174 L N 0.425 121.625 121.223 -0.039 0.000 2.201 174 L HA -0.139 4.210 4.340 0.015 0.000 0.212 174 L C 2.018 178.911 176.870 0.038 0.000 1.105 174 L CA 1.046 55.868 54.840 -0.030 0.000 0.775 174 L CB -0.268 41.738 42.059 -0.088 0.000 0.913 174 L HN 0.270 nan 8.230 nan 0.000 0.440 175 L N -0.440 120.844 121.223 0.101 0.000 2.611 175 L HA 0.214 4.564 4.340 0.015 0.000 0.229 175 L C 1.273 178.213 176.870 0.117 0.000 1.137 175 L CA 0.329 55.260 54.840 0.152 0.000 0.901 175 L CB -0.293 41.881 42.059 0.193 0.000 1.098 175 L HN 0.396 nan 8.230 nan 0.000 0.456 176 G N -0.083 108.772 108.800 0.092 0.000 2.160 176 G HA2 -0.313 3.656 3.960 0.015 0.000 0.244 176 G HA3 -0.313 3.656 3.960 0.015 0.000 0.244 176 G C 0.284 175.237 174.900 0.089 0.000 1.022 176 G CA 0.089 45.236 45.100 0.078 0.000 0.741 176 G HN 0.393 nan 8.290 nan 0.000 0.508 177 C N -0.176 119.203 119.300 0.132 0.000 2.637 177 C HA 0.625 5.095 4.460 0.015 0.000 0.418 177 C C 2.015 177.073 174.990 0.113 0.000 1.319 177 C CA 0.530 59.638 59.018 0.150 0.000 1.949 177 C CB 0.790 28.669 27.740 0.231 0.000 2.639 177 C HN 0.540 nan 8.230 nan 0.000 0.594 178 K N 2.572 122.936 120.400 -0.059 0.000 2.186 178 K HA 0.140 4.469 4.320 0.015 0.000 0.202 178 K C -0.219 175.908 176.600 -0.790 0.000 1.052 178 K CA 1.285 57.308 56.287 -0.440 0.000 0.965 178 K CB -0.041 32.042 32.500 -0.695 0.000 0.746 178 K HN 0.816 nan 8.250 nan 0.000 0.457 179 Y N 1.131 121.379 120.300 -0.086 0.000 2.836 179 Y HA 0.227 4.786 4.550 0.015 0.000 0.359 179 Y C -0.850 174.967 175.900 -0.139 0.000 1.060 179 Y CA -1.691 56.286 58.100 -0.205 0.000 1.161 179 Y CB -0.339 38.063 38.460 -0.096 0.000 1.225 179 Y HN -0.068 nan 8.280 nan 0.000 0.621 180 Y N -0.847 119.517 120.300 0.107 0.000 2.296 180 Y HA 0.571 5.130 4.550 0.015 0.000 0.343 180 Y C 0.814 176.765 175.900 0.085 0.000 1.292 180 Y CA -1.204 56.954 58.100 0.098 0.000 1.490 180 Y CB 0.289 38.790 38.460 0.068 0.000 1.359 180 Y HN 0.308 nan 8.280 nan 0.000 0.599 181 S N -1.275 114.577 115.700 0.254 0.000 2.786 181 S HA 0.274 4.754 4.470 0.015 0.000 0.307 181 S C 0.923 175.574 174.600 0.084 0.000 1.121 181 S CA -0.212 58.062 58.200 0.124 0.000 0.975 181 S CB 0.831 64.079 63.200 0.081 0.000 1.220 181 S HN 0.879 nan 8.310 nan 0.000 0.550 182 T N -1.923 112.580 114.554 -0.084 0.000 3.025 182 T HA 0.022 4.381 4.350 0.015 0.000 0.270 182 T C 1.814 176.449 174.700 -0.108 0.000 1.126 182 T CA 0.915 62.808 62.100 -0.346 0.000 1.105 182 T CB -0.951 67.331 68.868 -0.977 0.000 0.884 182 T HN 0.912 nan 8.240 nan 0.000 0.522 183 A N 1.837 124.668 122.820 0.019 0.000 2.070 183 A HA 0.062 4.391 4.320 0.015 0.000 0.220 183 A C 2.643 180.329 177.584 0.170 0.000 1.159 183 A CA 1.520 53.621 52.037 0.107 0.000 0.656 183 A CB -1.036 18.022 19.000 0.096 0.000 0.800 183 A HN 0.793 nan 8.150 nan 0.000 0.453 184 V N -2.251 117.750 119.914 0.145 0.000 2.515 184 V HA -0.179 3.950 4.120 0.015 0.000 0.250 184 V C 1.624 177.848 176.094 0.216 0.000 1.058 184 V CA 2.376 64.758 62.300 0.138 0.000 1.064 184 V CB -0.704 31.134 31.823 0.024 0.000 0.675 184 V HN 0.380 nan 8.190 nan 0.000 0.461 185 D N 0.443 120.980 120.400 0.228 0.000 2.194 185 D HA 0.017 4.666 4.640 0.015 0.000 0.204 185 D C 2.171 178.621 176.300 0.250 0.000 0.964 185 D CA 1.127 55.273 54.000 0.243 0.000 0.846 185 D CB -0.003 41.017 40.800 0.365 0.000 0.962 185 D HN 0.411 nan 8.370 nan 0.000 0.490 186 I N 0.412 121.150 120.570 0.281 0.000 2.315 186 I HA -0.191 3.988 4.170 0.015 0.000 0.248 186 I C 2.321 178.582 176.117 0.240 0.000 1.117 186 I CA 0.613 62.054 61.300 0.235 0.000 1.404 186 I CB -0.905 37.228 38.000 0.222 0.000 1.071 186 I HN 0.267 nan 8.210 nan 0.000 0.419 187 W N 2.137 123.507 121.300 0.118 0.000 2.333 187 W HA -0.236 4.433 4.660 0.015 0.000 0.316 187 W C 2.533 179.146 176.519 0.156 0.000 1.215 187 W CA 1.885 59.304 57.345 0.124 0.000 1.278 187 W CB -0.343 29.177 29.460 0.101 0.000 1.154 187 W HN 0.087 nan 8.180 nan 0.000 0.486 188 S N 1.379 117.343 115.700 0.440 0.000 2.359 188 S HA -0.262 4.217 4.470 0.015 0.000 0.224 188 S C 1.731 176.436 174.600 0.174 0.000 1.035 188 S CA 1.750 60.159 58.200 0.347 0.000 1.018 188 S CB -0.995 62.353 63.200 0.247 0.000 0.876 188 S HN 0.283 nan 8.310 nan 0.000 0.448 189 L N 2.027 123.320 121.223 0.116 0.000 2.083 189 L HA 0.038 4.387 4.340 0.015 0.000 0.209 189 L C 2.225 179.161 176.870 0.111 0.000 1.083 189 L CA 1.889 56.778 54.840 0.082 0.000 0.752 189 L CB -1.213 40.890 42.059 0.073 0.000 0.899 189 L HN 0.314 nan 8.230 nan 0.000 0.433 190 G N -1.650 107.191 108.800 0.068 0.000 2.422 190 G HA2 -0.235 3.734 3.960 0.015 0.000 0.218 190 G HA3 -0.235 3.734 3.960 0.015 0.000 0.218 190 G C 1.560 176.435 174.900 -0.041 0.000 1.140 190 G CA 0.879 46.008 45.100 0.049 0.000 0.775 190 G HN 0.521 nan 8.290 nan 0.000 0.545 191 C N 0.249 119.504 119.300 -0.075 0.000 2.440 191 C HA 0.104 4.573 4.460 0.015 0.000 0.278 191 C C 2.797 177.849 174.990 0.103 0.000 1.295 191 C CA 0.294 59.285 59.018 -0.044 0.000 1.738 191 C CB -0.820 27.017 27.740 0.162 0.000 1.987 191 C HN 0.483 nan 8.230 nan 0.000 0.492 192 I N 0.084 120.761 120.570 0.178 0.000 2.315 192 I HA -0.166 4.014 4.170 0.015 0.000 0.248 192 I C 2.387 178.621 176.117 0.194 0.000 1.117 192 I CA 1.264 62.660 61.300 0.160 0.000 1.404 192 I CB -0.508 37.517 38.000 0.042 0.000 1.071 192 I HN 0.257 nan 8.210 nan 0.000 0.419 193 F N 2.337 122.295 119.950 0.014 0.000 2.102 193 F HA -0.177 4.362 4.527 0.021 0.000 0.298 193 F C 2.465 178.248 175.800 -0.029 0.000 1.105 193 F CA 1.281 59.292 58.000 0.018 0.000 1.239 193 F CB -0.887 38.115 39.000 0.003 0.000 0.991 193 F HN 0.019 nan 8.300 nan 0.000 0.474 194 A N -0.004 122.706 122.820 -0.183 0.000 1.940 194 A HA -0.262 4.067 4.320 0.015 0.000 0.219 194 A C 2.293 179.756 177.584 -0.203 0.000 1.176 194 A CA 1.880 53.703 52.037 -0.357 0.000 0.631 194 A CB -1.054 17.700 19.000 -0.409 0.000 0.814 194 A HN 0.604 nan 8.150 nan 0.000 0.446 195 E N -0.761 119.391 120.200 -0.080 0.000 2.072 195 E HA -0.134 4.225 4.350 0.015 0.000 0.190 195 E C 2.035 178.648 176.600 0.022 0.000 0.982 195 E CA 1.080 57.467 56.400 -0.023 0.000 0.803 195 E CB -0.192 29.555 29.700 0.078 0.000 0.755 195 E HN 0.639 nan 8.360 nan 0.000 0.453 196 M N 0.094 119.749 119.600 0.092 0.000 2.213 196 M HA -0.140 4.349 4.480 0.015 0.000 0.263 196 M C 2.187 178.531 176.300 0.074 0.000 1.062 196 M CA 0.854 56.229 55.300 0.125 0.000 1.105 196 M CB 0.129 32.869 32.600 0.234 0.000 1.385 196 M HN 0.108 nan 8.290 nan 0.000 0.417 197 V N -0.063 119.869 119.914 0.029 0.000 2.323 197 V HA -0.200 3.929 4.120 0.015 0.000 0.244 197 V C 2.485 178.539 176.094 -0.067 0.000 1.041 197 V CA 2.304 64.587 62.300 -0.028 0.000 1.025 197 V CB -0.962 30.771 31.823 -0.150 0.000 0.656 197 V HN 0.607 nan 8.190 nan 0.000 0.451 198 T N -2.634 111.857 114.554 -0.106 0.000 3.065 198 T HA 0.051 4.410 4.350 0.015 0.000 0.252 198 T C 0.983 175.634 174.700 -0.082 0.000 1.099 198 T CA 0.230 62.263 62.100 -0.112 0.000 1.063 198 T CB -0.096 68.675 68.868 -0.162 0.000 0.948 198 T HN 0.540 nan 8.240 nan 0.000 0.506 199 R N -0.318 120.148 120.500 -0.056 0.000 3.656 199 R HA -0.128 4.222 4.340 0.015 0.000 0.297 199 R C -0.019 176.253 176.300 -0.046 0.000 1.166 199 R CA 0.666 56.743 56.100 -0.037 0.000 0.799 199 R CB -2.426 27.852 30.300 -0.037 0.000 1.285 199 R HN 0.541 nan 8.270 nan 0.000 0.477 200 R N 0.139 120.596 120.500 -0.071 0.000 2.566 200 R HA 0.579 4.928 4.340 0.015 0.000 0.271 200 R C -0.947 175.268 176.300 -0.141 0.000 1.071 200 R CA 0.028 56.068 56.100 -0.099 0.000 0.915 200 R CB 1.582 31.803 30.300 -0.131 0.000 1.228 200 R HN 0.216 nan 8.270 nan 0.000 0.449 201 A N 3.469 126.191 122.820 -0.163 0.000 2.540 201 A HA 0.029 4.358 4.320 0.015 0.000 0.239 201 A C 0.863 178.214 177.584 -0.388 0.000 1.061 201 A CA -0.133 51.757 52.037 -0.246 0.000 0.758 201 A CB 0.272 19.010 19.000 -0.436 0.000 0.991 201 A HN 0.766 nan 8.150 nan 0.000 0.502 202 L N 2.114 123.079 121.223 -0.431 0.000 2.023 202 L HA 0.151 4.500 4.340 0.015 0.000 0.205 202 L C 0.253 176.692 176.870 -0.719 0.000 1.073 202 L CA 1.876 56.306 54.840 -0.683 0.000 0.745 202 L CB -0.269 41.239 42.059 -0.918 0.000 0.900 202 L HN 0.604 nan 8.230 nan 0.000 0.435 203 F N 1.169 120.905 119.950 -0.357 0.000 2.449 203 F HA 0.411 4.947 4.527 0.015 0.000 0.344 203 F C -2.113 173.318 175.800 -0.615 0.000 1.180 203 F CA -3.062 54.721 58.000 -0.361 0.000 1.209 203 F CB 0.011 38.906 39.000 -0.175 0.000 1.440 203 F HN 0.040 nan 8.300 nan 0.000 0.526 204 P HA 0.148 nan 4.420 nan 0.000 0.225 204 P C 0.654 177.577 177.300 -0.628 0.000 1.813 204 P CA 0.204 62.384 63.100 -1.534 0.000 1.013 204 P CB 0.324 31.109 31.700 -1.526 0.000 1.961 205 G N 2.181 110.842 108.800 -0.232 0.000 2.491 205 G HA2 0.160 4.129 3.960 0.015 0.000 0.242 205 G HA3 0.160 4.129 3.960 0.015 0.000 0.242 205 G C 0.425 175.440 174.900 0.191 0.000 1.266 205 G CA -0.364 44.741 45.100 0.008 0.000 0.844 205 G HN 0.342 nan 8.290 nan 0.000 0.571 206 D N -1.766 118.688 120.400 0.089 0.000 2.479 206 D HA 0.180 4.829 4.640 0.015 0.000 0.218 206 D C 0.571 176.891 176.300 0.033 0.000 1.177 206 D CA 0.221 54.280 54.000 0.099 0.000 0.830 206 D CB 0.188 41.038 40.800 0.082 0.000 1.014 206 D HN 0.541 nan 8.370 nan 0.000 0.503 207 S N -1.746 113.954 115.700 -0.001 0.000 2.611 207 S HA 0.230 4.709 4.470 0.015 0.000 0.270 207 S C 0.352 174.902 174.600 -0.082 0.000 1.131 207 S CA -0.808 57.368 58.200 -0.040 0.000 0.826 207 S CB 1.131 64.296 63.200 -0.057 0.000 1.095 207 S HN -0.140 nan 8.310 nan 0.000 0.461 208 E N -0.060 120.082 120.200 -0.096 0.000 2.085 208 E HA -0.116 4.243 4.350 0.015 0.000 0.194 208 E C 1.485 177.940 176.600 -0.241 0.000 0.994 208 E CA 1.497 57.818 56.400 -0.132 0.000 0.801 208 E CB -0.217 29.424 29.700 -0.099 0.000 0.743 208 E HN 0.556 nan 8.360 nan 0.000 0.453 209 I N 1.217 121.608 120.570 -0.298 0.000 2.406 209 I HA -0.180 3.999 4.170 0.015 0.000 0.249 209 I C 1.834 177.590 176.117 -0.601 0.000 1.122 209 I CA 1.274 62.227 61.300 -0.579 0.000 1.431 209 I CB 0.001 37.638 38.000 -0.605 0.000 1.087 209 I HN -0.037 nan 8.210 nan 0.000 0.424 210 D N -0.683 119.527 120.400 -0.316 0.000 2.178 210 D HA -0.262 4.387 4.640 0.015 0.000 0.202 210 D C 2.127 178.304 176.300 -0.204 0.000 0.974 210 D CA 1.043 54.923 54.000 -0.200 0.000 0.841 210 D CB 0.050 40.789 40.800 -0.102 0.000 0.953 210 D HN 0.296 nan 8.370 nan 0.000 0.478 211 Q N -0.296 119.382 119.800 -0.203 0.000 2.016 211 Q HA -0.080 4.269 4.340 0.015 0.000 0.200 211 Q C 1.980 177.796 176.000 -0.308 0.000 0.978 211 Q CA 1.092 56.786 55.803 -0.182 0.000 0.833 211 Q CB -0.608 28.066 28.738 -0.108 0.000 0.895 211 Q HN 0.361 nan 8.270 nan 0.000 0.427 212 L N -0.418 120.559 121.223 -0.411 0.000 2.012 212 L HA -0.112 4.237 4.340 0.015 0.000 0.210 212 L C 1.900 178.345 176.870 -0.707 0.000 1.073 212 L CA 1.716 56.178 54.840 -0.630 0.000 0.748 212 L CB -0.726 40.908 42.059 -0.707 0.000 0.891 212 L HN 0.275 nan 8.230 nan 0.000 0.431 213 F N -0.205 119.346 119.950 -0.665 0.000 2.293 213 F HA -0.073 4.463 4.527 0.015 0.000 0.300 213 F C 2.633 178.088 175.800 -0.575 0.000 1.086 213 F CA 0.803 58.475 58.000 -0.547 0.000 1.375 213 F CB -1.035 37.823 39.000 -0.237 0.000 1.045 213 F HN 0.138 nan 8.300 nan 0.000 0.516 214 R N 0.109 120.446 120.500 -0.271 0.000 2.092 214 R HA -0.088 4.262 4.340 0.015 0.000 0.231 214 R C 2.254 178.347 176.300 -0.345 0.000 1.119 214 R CA 1.131 57.072 56.100 -0.265 0.000 0.970 214 R CB -0.374 29.831 30.300 -0.157 0.000 0.864 214 R HN 0.248 nan 8.270 nan 0.000 0.440 215 I N 0.022 120.258 120.570 -0.557 0.000 2.226 215 I HA -0.271 3.908 4.170 0.015 0.000 0.245 215 I C 1.710 177.813 176.117 -0.023 0.000 1.100 215 I CA 1.084 61.966 61.300 -0.696 0.000 1.374 215 I CB -0.251 37.420 38.000 -0.550 0.000 1.057 215 I HN 0.049 nan 8.210 nan 0.000 0.413 216 F N 1.331 121.234 119.950 -0.079 0.000 2.134 216 F HA -0.138 4.398 4.527 0.015 0.000 0.299 216 F C 2.677 178.438 175.800 -0.066 0.000 1.097 216 F CA 1.223 59.265 58.000 0.070 0.000 1.264 216 F CB -1.243 37.871 39.000 0.189 0.000 1.001 216 F HN -0.020 nan 8.300 nan 0.000 0.479 217 R N -0.804 119.510 120.500 -0.310 0.000 2.120 217 R HA -0.108 4.241 4.340 0.015 0.000 0.234 217 R C 2.026 178.257 176.300 -0.115 0.000 1.123 217 R CA 1.809 57.609 56.100 -0.500 0.000 0.975 217 R CB -0.512 29.319 30.300 -0.782 0.000 0.866 217 R HN 0.210 nan 8.270 nan 0.000 0.446 218 T N 0.143 114.701 114.554 0.007 0.000 2.953 218 T HA 0.136 4.495 4.350 0.015 0.000 0.247 218 T C 1.511 176.296 174.700 0.143 0.000 1.029 218 T CA 0.545 62.694 62.100 0.081 0.000 1.144 218 T CB 0.238 69.235 68.868 0.214 0.000 0.870 218 T HN 0.077 nan 8.240 nan 0.000 0.446 219 L N 0.561 121.914 121.223 0.218 0.000 2.567 219 L HA 0.385 4.734 4.340 0.015 0.000 0.225 219 L C 1.073 178.156 176.870 0.355 0.000 1.119 219 L CA -0.200 54.796 54.840 0.260 0.000 0.871 219 L CB -0.273 41.886 42.059 0.167 0.000 1.036 219 L HN 0.410 nan 8.230 nan 0.000 0.459 220 G N 0.205 109.211 108.800 0.342 0.000 2.788 220 G HA2 -0.180 3.789 3.960 0.015 0.000 0.686 220 G HA3 -0.180 3.789 3.960 0.015 0.000 0.686 220 G C -0.278 174.758 174.900 0.228 0.000 1.147 220 G CA -0.895 44.383 45.100 0.297 0.000 0.755 220 G HN -0.083 nan 8.290 nan 0.000 0.634 221 T N 5.200 119.797 114.554 0.072 0.000 2.867 221 T HA 0.438 4.798 4.350 0.015 0.000 0.297 221 T C -1.158 173.299 174.700 -0.406 0.000 0.989 221 T CA 0.306 62.163 62.100 -0.405 0.000 1.159 221 T CB 0.980 69.690 68.868 -0.264 0.000 0.928 221 T HN 0.641 nan 8.240 nan 0.000 0.538 222 P HA 0.260 nan 4.420 nan 0.000 0.272 222 P C -0.849 176.309 177.300 -0.237 0.000 1.230 222 P CA -0.319 62.467 63.100 -0.524 0.000 0.788 222 P CB 0.692 31.979 31.700 -0.689 0.000 0.949 223 D N -1.069 119.259 120.400 -0.120 0.000 2.652 223 D HA 0.147 4.796 4.640 0.015 0.000 0.285 223 D C 0.710 176.976 176.300 -0.058 0.000 1.173 223 D CA -0.630 53.317 54.000 -0.088 0.000 0.981 223 D CB 0.226 40.997 40.800 -0.048 0.000 1.440 223 D HN 0.104 nan 8.370 nan 0.000 0.485 224 E N -0.343 119.810 120.200 -0.077 0.000 2.265 224 E HA -0.054 4.305 4.350 0.015 0.000 0.196 224 E C 1.885 178.496 176.600 0.019 0.000 0.996 224 E CA 0.575 56.944 56.400 -0.051 0.000 0.832 224 E CB -0.057 29.597 29.700 -0.076 0.000 0.756 224 E HN 0.370 nan 8.360 nan 0.000 0.491 225 V N 1.004 120.935 119.914 0.029 0.000 2.283 225 V HA -0.184 3.945 4.120 0.015 0.000 0.243 225 V C 2.558 178.714 176.094 0.103 0.000 1.039 225 V CA 1.749 64.083 62.300 0.057 0.000 1.016 225 V CB -0.481 31.369 31.823 0.044 0.000 0.650 225 V HN 0.233 nan 8.190 nan 0.000 0.449 226 V N -4.622 115.364 119.914 0.119 0.000 3.052 226 V HA 0.080 4.209 4.120 0.015 0.000 0.254 226 V C 0.784 177.049 176.094 0.286 0.000 1.100 226 V CA 0.417 62.819 62.300 0.171 0.000 1.112 226 V CB 0.027 31.934 31.823 0.141 0.000 0.738 226 V HN 0.584 nan 8.190 nan 0.000 0.469 227 W N 3.845 125.162 121.300 0.028 0.000 2.387 227 W HA 0.572 5.243 4.660 0.017 0.000 0.285 227 W C -3.123 173.402 176.519 0.008 0.000 1.011 227 W CA -3.368 54.011 57.345 0.056 0.000 1.576 227 W CB 0.907 30.375 29.460 0.013 0.000 1.540 227 W HN 0.087 nan 8.180 nan 0.000 0.383 228 P HA 0.128 nan 4.420 nan 0.000 0.260 228 P C 0.950 178.288 177.300 0.063 0.000 1.185 228 P CA 2.102 65.287 63.100 0.141 0.000 0.763 228 P CB 0.572 32.358 31.700 0.144 0.000 0.776 229 G N 2.272 111.013 108.800 -0.099 0.000 2.194 229 G HA2 -0.331 3.638 3.960 0.015 0.000 0.236 229 G HA3 -0.331 3.638 3.960 0.015 0.000 0.236 229 G C 0.876 175.527 174.900 -0.416 0.000 0.987 229 G CA 0.085 45.074 45.100 -0.184 0.000 0.635 229 G HN 0.480 nan 8.290 nan 0.000 0.520 230 V N 1.936 121.444 119.914 -0.676 0.000 2.324 230 V HA -0.197 3.933 4.120 0.015 0.000 0.250 230 V C 3.113 178.682 176.094 -0.875 0.000 1.060 230 V CA 4.152 65.842 62.300 -1.016 0.000 1.042 230 V CB -0.631 30.566 31.823 -1.044 0.000 0.650 230 V HN 1.222 nan 8.190 nan 0.000 0.450 231 T N -3.421 110.612 114.554 -0.869 0.000 3.025 231 T HA -0.084 4.275 4.350 0.015 0.000 0.270 231 T C 1.624 175.964 174.700 -0.599 0.000 1.126 231 T CA 1.567 62.988 62.100 -1.132 0.000 1.105 231 T CB -0.291 68.121 68.868 -0.759 0.000 0.884 231 T HN 0.470 nan 8.240 nan 0.000 0.522 232 S N 0.600 116.072 115.700 -0.379 0.000 2.535 232 S HA 0.393 4.872 4.470 0.015 0.000 0.214 232 S C 0.790 175.316 174.600 -0.124 0.000 0.980 232 S CA -0.348 57.738 58.200 -0.189 0.000 0.907 232 S CB -0.229 62.885 63.200 -0.142 0.000 0.790 232 S HN 0.522 nan 8.310 nan 0.000 0.510 233 M N 2.071 121.576 119.600 -0.159 0.000 2.252 233 M HA 0.094 4.583 4.480 0.015 0.000 0.333 233 M C -1.600 174.718 176.300 0.029 0.000 1.111 233 M CA -1.254 54.012 55.300 -0.057 0.000 1.140 233 M CB -0.469 32.078 32.600 -0.088 0.000 1.538 233 M HN -0.126 nan 8.290 nan 0.000 0.448 234 P HA -0.168 nan 4.420 nan 0.000 0.216 234 P C 0.296 177.631 177.300 0.059 0.000 1.153 234 P CA 1.481 64.608 63.100 0.045 0.000 0.858 234 P CB 0.118 31.844 31.700 0.043 0.000 0.789 235 D N -3.222 117.234 120.400 0.094 0.000 2.340 235 D HA 0.021 4.670 4.640 0.015 0.000 0.217 235 D C 0.315 176.702 176.300 0.144 0.000 1.081 235 D CA -0.193 53.872 54.000 0.110 0.000 0.842 235 D CB -0.464 40.404 40.800 0.114 0.000 0.934 235 D HN 0.219 nan 8.370 nan 0.000 0.511 236 Y N 2.459 122.754 120.300 -0.008 0.000 2.397 236 Y HA 0.096 4.655 4.550 0.015 0.000 0.335 236 Y C 0.130 175.753 175.900 -0.462 0.000 1.213 236 Y CA 0.027 58.035 58.100 -0.154 0.000 1.391 236 Y CB 0.532 38.912 38.460 -0.133 0.000 1.293 236 Y HN -0.322 nan 8.280 nan 0.000 0.557 237 K N 6.747 126.052 120.400 -1.825 0.000 2.541 237 K HA 0.245 4.574 4.320 0.015 0.000 0.250 237 K C -2.591 173.255 176.600 -1.256 0.000 0.950 237 K CA -1.800 53.733 56.287 -1.257 0.000 0.805 237 K CB 1.896 33.866 32.500 -0.883 0.000 1.166 237 K HN 0.340 nan 8.250 nan 0.000 0.430 238 P HA -0.220 nan 4.420 nan 0.000 0.218 238 P C 1.078 178.238 177.300 -0.234 0.000 1.146 238 P CA 1.376 64.346 63.100 -0.217 0.000 0.813 238 P CB 0.192 31.848 31.700 -0.072 0.000 0.778 239 S N -2.658 112.890 115.700 -0.253 0.000 2.607 239 S HA -0.010 4.469 4.470 0.015 0.000 0.224 239 S C 0.559 175.143 174.600 -0.026 0.000 0.969 239 S CA -0.155 57.971 58.200 -0.123 0.000 0.927 239 S CB -1.139 62.019 63.200 -0.071 0.000 0.772 239 S HN -0.142 nan 8.310 nan 0.000 0.533 240 F N 3.546 123.391 119.950 -0.174 0.000 2.572 240 F HA 0.381 4.917 4.527 0.015 0.000 0.370 240 F C -1.954 173.638 175.800 -0.348 0.000 1.103 240 F CA -2.827 55.080 58.000 -0.154 0.000 1.286 240 F CB -0.671 38.277 39.000 -0.086 0.000 1.105 240 F HN 0.055 nan 8.300 nan 0.000 0.583 241 P HA 0.086 nan 4.420 nan 0.000 0.269 241 P C -1.023 175.834 177.300 -0.739 0.000 1.215 241 P CA -0.216 62.419 63.100 -0.775 0.000 0.780 241 P CB 0.450 31.281 31.700 -1.449 0.000 0.898 242 K N 1.985 122.042 120.400 -0.573 0.000 2.354 242 K HA 0.243 4.572 4.320 0.015 0.000 0.257 242 K C -0.578 175.847 176.600 -0.293 0.000 1.062 242 K CA -0.318 55.775 56.287 -0.324 0.000 0.971 242 K CB 0.651 33.041 32.500 -0.183 0.000 1.305 242 K HN 0.471 nan 8.250 nan 0.000 0.449 243 W N 1.261 122.526 121.300 -0.059 0.000 2.375 243 W HA 0.424 5.093 4.660 0.016 0.000 0.336 243 W C 0.466 176.987 176.519 0.003 0.000 1.160 243 W CA -1.049 56.285 57.345 -0.018 0.000 1.266 243 W CB 1.194 30.659 29.460 0.008 0.000 1.195 243 W HN 0.451 nan 8.180 nan 0.000 0.599 244 A N 2.657 125.625 122.820 0.247 0.000 2.322 244 A HA 0.413 4.742 4.320 0.015 0.000 0.269 244 A C 0.210 177.899 177.584 0.174 0.000 1.094 244 A CA -0.543 51.590 52.037 0.161 0.000 0.807 244 A CB 0.378 19.447 19.000 0.115 0.000 1.047 244 A HN 0.680 nan 8.150 nan 0.000 0.487 245 R N 1.369 121.960 120.500 0.152 0.000 2.490 245 R HA 0.195 4.545 4.340 0.015 0.000 0.280 245 R C -0.117 176.259 176.300 0.126 0.000 1.077 245 R CA -0.059 56.139 56.100 0.162 0.000 1.065 245 R CB 0.372 30.772 30.300 0.167 0.000 1.003 245 R HN 0.857 nan 8.270 nan 0.000 0.470 246 Q N 1.454 121.321 119.800 0.113 0.000 2.256 246 Q HA 0.055 4.404 4.340 0.015 0.000 0.232 246 Q C -0.692 175.368 176.000 0.099 0.000 0.965 246 Q CA -0.420 55.426 55.803 0.072 0.000 0.908 246 Q CB 1.047 29.797 28.738 0.021 0.000 1.209 246 Q HN 0.595 nan 8.270 nan 0.000 0.489 247 D N 0.166 120.611 120.400 0.074 0.000 2.255 247 D HA 0.023 4.673 4.640 0.015 0.000 0.249 247 D C 0.287 176.650 176.300 0.105 0.000 1.078 247 D CA -0.079 53.987 54.000 0.111 0.000 0.896 247 D CB 0.751 41.593 40.800 0.071 0.000 1.194 247 D HN 0.404 nan 8.370 nan 0.000 0.429 248 F N 1.620 121.546 119.950 -0.041 0.000 2.202 248 F HA -0.221 4.315 4.527 0.015 0.000 0.301 248 F C 2.717 178.466 175.800 -0.085 0.000 1.082 248 F CA 1.442 59.399 58.000 -0.072 0.000 1.313 248 F CB -0.313 38.641 39.000 -0.078 0.000 1.024 248 F HN 0.417 nan 8.300 nan 0.000 0.495 249 S N -0.713 115.025 115.700 0.063 0.000 2.442 249 S HA -0.254 4.225 4.470 0.015 0.000 0.236 249 S C 1.933 176.493 174.600 -0.067 0.000 1.007 249 S CA 1.313 59.510 58.200 -0.005 0.000 0.965 249 S CB -0.567 62.639 63.200 0.010 0.000 0.773 249 S HN 0.511 nan 8.310 nan 0.000 0.504 250 K N 0.642 120.991 120.400 -0.085 0.000 2.361 250 K HA 0.207 4.536 4.320 0.015 0.000 0.196 250 K C 1.576 178.064 176.600 -0.186 0.000 1.039 250 K CA 0.346 56.568 56.287 -0.109 0.000 1.001 250 K CB 0.051 32.506 32.500 -0.076 0.000 0.795 250 K HN 0.273 nan 8.250 nan 0.000 0.495 251 V N 0.793 120.535 119.914 -0.286 0.000 2.239 251 V HA -0.126 4.004 4.120 0.015 0.000 0.242 251 V C 1.313 177.165 176.094 -0.404 0.000 1.038 251 V CA 1.584 63.615 62.300 -0.448 0.000 1.002 251 V CB 0.565 31.861 31.823 -0.878 0.000 0.641 251 V HN 0.336 nan 8.190 nan 0.000 0.449 252 V N -1.541 118.152 119.914 -0.369 0.000 2.666 252 V HA 0.457 4.586 4.120 0.015 0.000 0.306 252 V C -2.527 173.442 176.094 -0.208 0.000 1.156 252 V CA -1.816 60.298 62.300 -0.309 0.000 1.274 252 V CB -0.010 31.579 31.823 -0.390 0.000 1.536 252 V HN 0.333 nan 8.190 nan 0.000 0.640 253 P HA 0.351 nan 4.420 nan 0.000 0.271 253 P C -2.353 174.889 177.300 -0.096 0.000 1.218 253 P CA -1.055 61.981 63.100 -0.108 0.000 0.780 253 P CB 0.884 32.531 31.700 -0.089 0.000 0.901 254 P HA 0.215 nan 4.420 nan 0.000 0.250 254 P C 0.013 177.289 177.300 -0.040 0.000 1.808 254 P CA -0.660 62.410 63.100 -0.049 0.000 1.117 254 P CB -0.013 31.669 31.700 -0.030 0.000 1.602 255 L N 2.215 123.399 121.223 -0.066 0.000 2.529 255 L HA 0.014 4.363 4.340 0.015 0.000 0.287 255 L C 0.435 177.294 176.870 -0.019 0.000 1.241 255 L CA 0.538 55.347 54.840 -0.052 0.000 0.857 255 L CB -0.112 41.855 42.059 -0.153 0.000 1.113 255 L HN 0.114 nan 8.230 nan 0.000 0.504 256 D N 1.545 121.964 120.400 0.031 0.000 2.398 256 D HA 0.094 4.743 4.640 0.015 0.000 0.247 256 D C 0.746 177.063 176.300 0.028 0.000 1.227 256 D CA -0.285 53.742 54.000 0.045 0.000 0.980 256 D CB 0.364 41.218 40.800 0.091 0.000 1.106 256 D HN 0.598 nan 8.370 nan 0.000 0.493 257 E N -0.449 119.775 120.200 0.040 0.000 2.118 257 E HA -0.209 4.150 4.350 0.015 0.000 0.195 257 E C 1.053 177.685 176.600 0.054 0.000 0.992 257 E CA 1.440 57.861 56.400 0.036 0.000 0.804 257 E CB -0.286 29.436 29.700 0.037 0.000 0.741 257 E HN 0.474 nan 8.360 nan 0.000 0.458 258 D N -0.910 119.557 120.400 0.111 0.000 2.117 258 D HA -0.068 4.581 4.640 0.015 0.000 0.198 258 D C 1.803 178.076 176.300 -0.046 0.000 0.982 258 D CA 1.425 55.553 54.000 0.213 0.000 0.828 258 D CB -0.564 40.454 40.800 0.363 0.000 0.967 258 D HN 0.369 nan 8.370 nan 0.000 0.464 259 G N 0.737 109.400 108.800 -0.229 0.000 2.421 259 G HA2 -0.262 3.708 3.960 0.015 0.000 0.216 259 G HA3 -0.262 3.708 3.960 0.015 0.000 0.216 259 G C 1.745 176.425 174.900 -0.367 0.000 1.171 259 G CA 0.324 44.991 45.100 -0.722 0.000 0.775 259 G HN 0.221 nan 8.290 nan 0.000 0.543 260 R N 0.220 120.619 120.500 -0.168 0.000 2.096 260 R HA -0.037 4.312 4.340 0.015 0.000 0.235 260 R C 2.902 179.140 176.300 -0.103 0.000 1.127 260 R CA 1.319 57.393 56.100 -0.043 0.000 0.968 260 R CB -0.348 29.988 30.300 0.060 0.000 0.861 260 R HN 0.425 nan 8.270 nan 0.000 0.440 261 S N 0.961 116.607 115.700 -0.089 0.000 2.355 261 S HA -0.115 4.364 4.470 0.015 0.000 0.222 261 S C 1.921 176.467 174.600 -0.089 0.000 1.031 261 S CA 0.971 59.144 58.200 -0.046 0.000 0.993 261 S CB -0.151 63.138 63.200 0.148 0.000 0.859 261 S HN 0.246 nan 8.310 nan 0.000 0.453 262 L N 1.534 122.571 121.223 -0.311 0.000 2.046 262 L HA 0.058 4.407 4.340 0.015 0.000 0.208 262 L C 2.206 178.992 176.870 -0.139 0.000 1.077 262 L CA 1.888 56.460 54.840 -0.447 0.000 0.747 262 L CB -0.997 40.550 42.059 -0.853 0.000 0.896 262 L HN 0.477 nan 8.230 nan 0.000 0.432 263 L N -0.384 120.794 121.223 -0.074 0.000 2.042 263 L HA -0.197 4.152 4.340 0.015 0.000 0.210 263 L C 2.764 179.631 176.870 -0.004 0.000 1.076 263 L CA 2.168 57.027 54.840 0.031 0.000 0.749 263 L CB -0.885 41.157 42.059 -0.028 0.000 0.893 263 L HN 0.620 nan 8.230 nan 0.000 0.432 264 S N -1.477 114.088 115.700 -0.225 0.000 2.399 264 S HA -0.257 4.222 4.470 0.015 0.000 0.231 264 S C 1.876 176.382 174.600 -0.157 0.000 1.022 264 S CA 1.346 59.254 58.200 -0.487 0.000 0.983 264 S CB -0.628 62.062 63.200 -0.850 0.000 0.803 264 S HN 0.710 nan 8.310 nan 0.000 0.480 265 Q N 0.090 119.849 119.800 -0.069 0.000 2.230 265 Q HA 0.157 4.506 4.340 0.015 0.000 0.202 265 Q C 2.151 178.191 176.000 0.067 0.000 0.963 265 Q CA 1.223 57.044 55.803 0.030 0.000 0.866 265 Q CB -0.255 28.517 28.738 0.056 0.000 0.931 265 Q HN 0.659 nan 8.270 nan 0.000 0.452 266 M N -0.140 119.486 119.600 0.044 0.000 2.419 266 M HA -0.022 4.468 4.480 0.015 0.000 0.264 266 M C 1.173 177.488 176.300 0.025 0.000 1.082 266 M CA 0.910 56.248 55.300 0.063 0.000 1.119 266 M CB 0.346 32.982 32.600 0.060 0.000 1.398 266 M HN 0.119 nan 8.290 nan 0.000 0.453 267 L N -1.061 120.134 121.223 -0.046 0.000 2.818 267 L HA 0.175 4.524 4.340 0.015 0.000 0.243 267 L C 0.348 177.254 176.870 0.060 0.000 1.185 267 L CA -0.399 54.316 54.840 -0.209 0.000 0.988 267 L CB -0.749 41.114 42.059 -0.327 0.000 1.292 267 L HN 0.200 nan 8.230 nan 0.000 0.519 268 H N -1.085 118.017 119.070 0.055 0.000 2.928 268 H HA -0.064 4.501 4.556 0.015 0.000 0.338 268 H C 0.818 176.178 175.328 0.054 0.000 1.047 268 H CA 0.485 56.555 56.048 0.038 0.000 1.435 268 H CB 0.668 30.444 29.762 0.023 0.000 1.428 268 H HN 0.014 nan 8.280 nan 0.000 0.590 269 Y N 1.614 121.746 120.300 -0.281 0.000 2.097 269 Y HA -0.192 4.368 4.550 0.016 0.000 0.282 269 Y C 1.357 176.754 175.900 -0.839 0.000 1.152 269 Y CA 1.925 59.796 58.100 -0.381 0.000 1.136 269 Y CB -0.245 38.089 38.460 -0.211 0.000 0.975 269 Y HN 0.687 nan 8.280 nan 0.000 0.498 270 D N 0.692 120.941 120.400 -0.251 0.000 2.358 270 D HA 0.013 4.663 4.640 0.015 0.000 0.258 270 D C -1.939 174.267 176.300 -0.157 0.000 1.223 270 D CA -1.774 51.938 54.000 -0.480 0.000 0.886 270 D CB 1.223 42.085 40.800 0.103 0.000 1.120 270 D HN 0.049 nan 8.370 nan 0.000 0.482 271 P HA -0.093 nan 4.420 nan 0.000 0.219 271 P C 0.598 177.900 177.300 0.004 0.000 1.146 271 P CA 0.936 64.017 63.100 -0.030 0.000 0.808 271 P CB 0.302 32.026 31.700 0.040 0.000 0.779 272 N N -1.038 117.665 118.700 0.006 0.000 2.459 272 N HA -0.084 4.665 4.740 0.015 0.000 0.181 272 N C 1.530 177.003 175.510 -0.063 0.000 1.046 272 N CA 0.825 53.877 53.050 0.002 0.000 0.904 272 N CB -0.236 38.273 38.487 0.036 0.000 0.964 272 N HN 0.082 nan 8.380 nan 0.000 0.444 273 K N 0.205 120.503 120.400 -0.170 0.000 2.334 273 K HA 0.197 4.526 4.320 0.015 0.000 0.195 273 K C 0.251 176.651 176.600 -0.333 0.000 1.045 273 K CA -0.149 55.922 56.287 -0.359 0.000 1.004 273 K CB 0.426 32.479 32.500 -0.746 0.000 0.837 273 K HN -0.052 nan 8.250 nan 0.000 0.510 274 R N 1.455 121.853 120.500 -0.171 0.000 2.583 274 R HA -0.016 4.333 4.340 0.015 0.000 0.274 274 R C -0.189 176.123 176.300 0.021 0.000 0.998 274 R CA 0.047 56.154 56.100 0.011 0.000 1.081 274 R CB 0.134 30.505 30.300 0.119 0.000 0.940 274 R HN 0.225 nan 8.270 nan 0.000 0.413 275 I N 3.071 123.675 120.570 0.056 0.000 2.813 275 I HA -0.091 4.088 4.170 0.015 0.000 0.287 275 I C 0.440 176.614 176.117 0.094 0.000 1.196 275 I CA 0.538 61.881 61.300 0.072 0.000 1.421 275 I CB 0.750 38.808 38.000 0.097 0.000 1.365 275 I HN 0.824 nan 8.210 nan 0.000 0.591 276 S N 5.610 121.365 115.700 0.090 0.000 2.669 276 S HA 0.428 4.908 4.470 0.015 0.000 0.270 276 S C 0.989 175.665 174.600 0.127 0.000 1.225 276 S CA -0.196 58.072 58.200 0.113 0.000 0.991 276 S CB 1.646 64.900 63.200 0.089 0.000 0.987 276 S HN 0.787 nan 8.310 nan 0.000 0.552 277 A N 1.200 124.112 122.820 0.153 0.000 1.902 277 A HA -0.081 4.248 4.320 0.015 0.000 0.217 277 A C 2.103 179.715 177.584 0.048 0.000 1.181 277 A CA 1.966 54.059 52.037 0.092 0.000 0.623 277 A CB -1.051 17.984 19.000 0.058 0.000 0.818 277 A HN 0.940 nan 8.150 nan 0.000 0.443 278 K N 0.035 120.465 120.400 0.049 0.000 2.097 278 K HA 0.008 4.337 4.320 0.015 0.000 0.206 278 K C 1.886 178.522 176.600 0.060 0.000 1.049 278 K CA 1.572 57.876 56.287 0.029 0.000 0.933 278 K CB -0.392 32.124 32.500 0.026 0.000 0.717 278 K HN 0.320 nan 8.250 nan 0.000 0.442 279 A N 0.331 123.202 122.820 0.084 0.000 1.970 279 A HA 0.124 4.453 4.320 0.015 0.000 0.216 279 A C 2.292 179.977 177.584 0.169 0.000 1.170 279 A CA 1.309 53.411 52.037 0.110 0.000 0.645 279 A CB -0.733 18.324 19.000 0.095 0.000 0.816 279 A HN 0.417 nan 8.150 nan 0.000 0.447 280 A N -0.024 122.901 122.820 0.176 0.000 1.972 280 A HA -0.031 4.298 4.320 0.015 0.000 0.219 280 A C 2.024 179.834 177.584 0.378 0.000 1.169 280 A CA 1.340 53.537 52.037 0.267 0.000 0.635 280 A CB -0.571 18.561 19.000 0.219 0.000 0.810 280 A HN 0.466 nan 8.150 nan 0.000 0.446 281 L N -1.100 120.239 121.223 0.193 0.000 2.353 281 L HA -0.139 4.210 4.340 0.015 0.000 0.220 281 L C 2.590 179.668 176.870 0.348 0.000 1.133 281 L CA 0.790 55.707 54.840 0.128 0.000 0.798 281 L CB -0.252 41.745 42.059 -0.103 0.000 0.922 281 L HN 0.448 nan 8.230 nan 0.000 0.445 282 A N -2.003 120.998 122.820 0.302 0.000 2.275 282 A HA -0.027 4.302 4.320 0.015 0.000 0.212 282 A C 0.730 178.503 177.584 0.315 0.000 1.201 282 A CA -0.215 51.983 52.037 0.268 0.000 0.843 282 A CB -0.634 18.463 19.000 0.162 0.000 0.873 282 A HN 0.426 nan 8.150 nan 0.000 0.492 283 H N 0.337 119.599 119.070 0.320 0.000 2.790 283 H HA 0.191 4.755 4.556 0.013 0.000 0.358 283 H C -1.677 173.778 175.328 0.211 0.000 1.103 283 H CA -0.985 55.206 56.048 0.238 0.000 1.426 283 H CB 0.984 30.880 29.762 0.224 0.000 1.424 283 H HN -0.011 nan 8.280 nan 0.000 0.599 284 P HA -0.193 nan 4.420 nan 0.000 0.220 284 P C 1.057 178.506 177.300 0.250 0.000 1.144 284 P CA 0.856 64.007 63.100 0.086 0.000 0.800 284 P CB -0.077 31.581 31.700 -0.070 0.000 0.772 285 F N -0.386 119.752 119.950 0.314 0.000 2.202 285 F HA -0.168 4.371 4.527 0.019 0.000 0.301 285 F C 1.531 177.141 175.800 -0.317 0.000 1.082 285 F CA 1.343 59.271 58.000 -0.121 0.000 1.313 285 F CB -0.754 37.950 39.000 -0.493 0.000 1.024 285 F HN -0.163 nan 8.300 nan 0.000 0.495 286 F N -0.087 119.901 119.950 0.064 0.000 2.780 286 F HA 0.017 4.557 4.527 0.022 0.000 0.299 286 F C 2.407 178.072 175.800 -0.225 0.000 1.146 286 F CA 0.456 58.335 58.000 -0.202 0.000 1.428 286 F CB -1.067 37.862 39.000 -0.118 0.000 1.115 286 F HN 0.049 nan 8.300 nan 0.000 0.583 287 Q N 1.429 121.235 119.800 0.009 0.000 2.173 287 Q HA -0.256 4.093 4.340 0.015 0.000 0.208 287 Q C 0.919 176.872 176.000 -0.078 0.000 0.989 287 Q CA 2.222 58.014 55.803 -0.018 0.000 0.872 287 Q CB -0.319 28.418 28.738 -0.002 0.000 0.909 287 Q HN 0.529 nan 8.270 nan 0.000 0.420 288 D N -0.731 119.594 120.400 -0.126 0.000 2.424 288 D HA 0.032 4.682 4.640 0.015 0.000 0.220 288 D C 0.277 176.473 176.300 -0.173 0.000 1.150 288 D CA -0.337 53.584 54.000 -0.131 0.000 0.831 288 D CB -0.206 40.527 40.800 -0.112 0.000 0.981 288 D HN -0.017 nan 8.370 nan 0.000 0.500 289 V N 1.423 121.201 119.914 -0.227 0.000 2.694 289 V HA 0.305 4.435 4.120 0.015 0.000 0.306 289 V C 0.527 176.497 176.094 -0.208 0.000 1.054 289 V CA 1.017 63.157 62.300 -0.266 0.000 1.161 289 V CB 0.645 32.198 31.823 -0.451 0.000 0.916 289 V HN 0.621 nan 8.190 nan 0.000 0.490 290 T N 3.304 117.765 114.554 -0.154 0.000 2.742 290 T HA 0.526 4.885 4.350 0.015 0.000 0.282 290 T C -0.561 174.096 174.700 -0.072 0.000 1.025 290 T CA -0.883 61.156 62.100 -0.100 0.000 1.020 290 T CB 1.641 70.463 68.868 -0.078 0.000 1.317 290 T HN 0.590 nan 8.240 nan 0.000 0.538 291 K N 1.951 122.325 120.400 -0.044 0.000 2.624 291 K HA 0.452 4.781 4.320 0.015 0.000 0.200 291 K C -2.562 174.021 176.600 -0.028 0.000 1.036 291 K CA -1.646 54.628 56.287 -0.022 0.000 1.029 291 K CB 0.423 32.926 32.500 0.005 0.000 1.317 291 K HN 0.453 nan 8.250 nan 0.000 0.555 292 P HA 0.136 nan 4.420 nan 0.000 0.279 292 P C -0.892 176.385 177.300 -0.038 0.000 1.282 292 P CA -0.769 62.306 63.100 -0.041 0.000 0.788 292 P CB 0.721 32.388 31.700 -0.054 0.000 1.139 293 V N -3.195 116.708 119.914 -0.019 0.000 2.628 293 V HA 0.676 4.805 4.120 0.015 0.000 0.306 293 V C -2.528 173.571 176.094 0.008 0.000 1.045 293 V CA -2.287 60.005 62.300 -0.013 0.000 0.905 293 V CB 1.116 32.931 31.823 -0.014 0.000 0.997 293 V HN 0.442 nan 8.190 nan 0.000 0.436 294 P HA 0.208 nan 4.420 nan 0.000 0.274 294 P C -0.768 176.612 177.300 0.132 0.000 1.246 294 P CA -0.118 63.037 63.100 0.091 0.000 0.795 294 P CB 0.408 31.994 31.700 -0.190 0.000 1.006 295 H N 2.028 121.230 119.070 0.220 0.000 2.908 295 H HA 0.259 4.825 4.556 0.015 0.000 0.269 295 H C -0.496 174.951 175.328 0.200 0.000 1.303 295 H CA -0.277 55.863 56.048 0.153 0.000 1.341 295 H CB -0.288 29.539 29.762 0.109 0.000 1.519 295 H HN 0.276 nan 8.280 nan 0.000 0.505 296 L N 6.334 127.533 121.223 -0.039 0.000 2.260 296 L HA 0.247 4.597 4.340 0.015 0.000 0.289 296 L C 0.677 177.541 176.870 -0.010 0.000 1.057 296 L CA -0.397 54.456 54.840 0.022 0.000 0.811 296 L CB 0.692 42.714 42.059 -0.063 0.000 1.184 296 L HN 0.487 nan 8.230 nan 0.000 0.429 297 R N 5.506 126.065 120.500 0.099 0.000 2.246 297 R HA 0.608 4.957 4.340 0.015 0.000 0.332 297 R C -1.198 175.143 176.300 0.068 0.000 0.974 297 R CA -0.609 55.540 56.100 0.082 0.000 0.837 297 R CB 0.813 31.189 30.300 0.127 0.000 1.145 297 R HN 0.538 nan 8.270 nan 0.000 0.467 298 L N 0.000 121.244 121.223 0.036 0.000 2.949 298 L HA 0.000 4.349 4.340 0.015 0.000 0.249 298 L CA 0.000 54.874 54.840 0.056 0.000 0.813 298 L CB 0.000 42.065 42.059 0.010 0.000 0.961 298 L HN 0.000 nan 8.230 nan 0.000 0.502