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 3nt3_1_B DATA FIRST_RESID 3 DATA SEQUENCE ELIKENMHMK LYMEGTVNNH HFKCTSEGEG KPYEGTQTMR IKVVEGGPLP DATA SEQUENCE FAFDILATSF XXXSYTFINH TQGIPDFFKQ SFPEGFTWER VTTYEDGGVL DATA SEQUENCE TATQDTSLQD GCLIYNVKIR GVNFTSNGPV MQKKTLGWEA GTEMLYPADG DATA SEQUENCE GLEGRSDDAL KLVGGGHLIC NLKSTYRSKK PAKNLKVPGV YYVDRRLERI DATA SEQUENCE KEADKETYVE QHEVAVARYC DLPSKL 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 3 E HA 0.000 nan 4.350 nan 0.000 0.291 3 E C 0.000 176.624 176.600 0.040 0.000 1.382 3 E CA 0.000 56.425 56.400 0.042 0.000 0.976 3 E CB 0.000 29.726 29.700 0.043 0.000 0.812 4 L N 1.715 122.963 121.223 0.042 0.000 2.217 4 L HA 0.084 4.424 4.340 0.001 0.000 0.211 4 L C 0.808 177.643 176.870 -0.059 0.000 1.107 4 L CA 0.833 55.675 54.840 0.003 0.000 0.783 4 L CB 0.107 42.181 42.059 0.025 0.000 0.919 4 L HN 0.478 nan 8.230 nan 0.000 0.442 5 I N 1.391 121.942 120.570 -0.032 0.000 2.291 5 I HA 0.164 4.334 4.170 0.001 0.000 0.290 5 I C 0.225 176.411 176.117 0.115 0.000 1.050 5 I CA -0.244 61.008 61.300 -0.080 0.000 1.245 5 I CB 0.673 38.575 38.000 -0.164 0.000 1.405 5 I HN 0.002 nan 8.210 nan 0.000 0.478 6 K N 4.546 124.982 120.400 0.060 0.000 2.127 6 K HA 0.163 4.484 4.320 0.001 0.000 0.240 6 K C 1.128 177.849 176.600 0.201 0.000 1.024 6 K CA -0.490 55.864 56.287 0.112 0.000 0.918 6 K CB 1.228 33.756 32.500 0.046 0.000 1.108 6 K HN 0.487 nan 8.250 nan 0.000 0.485 7 E N 0.700 120.993 120.200 0.155 0.000 2.160 7 E HA -0.169 4.181 4.350 0.001 0.000 0.195 7 E C -0.408 176.274 176.600 0.138 0.000 0.991 7 E CA 1.041 57.549 56.400 0.180 0.000 0.810 7 E CB 0.301 30.044 29.700 0.072 0.000 0.742 7 E HN 0.314 nan 8.360 nan 0.000 0.466 8 N N 0.372 119.118 118.700 0.075 0.000 2.314 8 N HA 0.241 4.982 4.740 0.001 0.000 0.294 8 N C -0.909 174.602 175.510 0.001 0.000 1.029 8 N CA -0.351 52.720 53.050 0.036 0.000 0.845 8 N CB 1.718 40.200 38.487 -0.010 0.000 1.321 8 N HN 0.006 nan 8.380 nan 0.000 0.481 9 M N 1.448 121.063 119.600 0.025 0.000 2.446 9 M HA 0.333 4.813 4.480 0.001 0.000 0.294 9 M C -0.419 175.887 176.300 0.010 0.000 1.158 9 M CA -0.478 54.839 55.300 0.028 0.000 0.899 9 M CB 1.926 34.539 32.600 0.022 0.000 1.687 9 M HN 0.368 nan 8.290 nan 0.000 0.455 10 H N 2.861 121.999 119.070 0.114 0.000 2.488 10 H HA 0.707 5.264 4.556 0.001 0.000 0.347 10 H C -0.212 175.149 175.328 0.055 0.000 1.174 10 H CA -0.306 55.784 56.048 0.070 0.000 1.307 10 H CB 1.943 31.721 29.762 0.026 0.000 1.517 10 H HN 0.572 nan 8.280 nan 0.000 0.554 11 M N 0.680 120.341 119.600 0.101 0.000 2.531 11 M HA 0.513 4.994 4.480 0.001 0.000 0.286 11 M C -1.923 174.295 176.300 -0.137 0.000 1.232 11 M CA -0.716 54.527 55.300 -0.095 0.000 0.877 11 M CB 2.712 35.169 32.600 -0.238 0.000 1.726 11 M HN 0.478 nan 8.290 nan 0.000 0.463 12 K N 1.823 122.084 120.400 -0.231 0.000 2.469 12 K HA 0.838 5.158 4.320 0.001 0.000 0.254 12 K C -1.681 174.726 176.600 -0.321 0.000 0.939 12 K CA -0.791 55.362 56.287 -0.224 0.000 0.812 12 K CB 3.505 35.926 32.500 -0.130 0.000 1.301 12 K HN 0.821 nan 8.250 nan 0.000 0.433 13 L N 1.776 122.755 121.223 -0.406 0.000 2.409 13 L HA 0.584 4.924 4.340 0.001 0.000 0.262 13 L C -1.925 174.572 176.870 -0.622 0.000 0.992 13 L CA -0.657 54.033 54.840 -0.249 0.000 0.817 13 L CB 1.475 43.630 42.059 0.161 0.000 1.350 13 L HN 0.606 nan 8.230 nan 0.000 0.411 14 Y N 4.681 125.064 120.300 0.139 0.000 2.361 14 Y HA 0.625 5.175 4.550 0.001 0.000 0.337 14 Y C -0.183 175.754 175.900 0.063 0.000 0.965 14 Y CA -0.569 57.592 58.100 0.101 0.000 1.091 14 Y CB 2.080 40.577 38.460 0.061 0.000 1.182 14 Y HN 0.515 nan 8.280 nan 0.000 0.450 15 M N 3.324 123.022 119.600 0.162 0.000 2.395 15 M HA 0.553 5.034 4.480 0.001 0.000 0.307 15 M C -1.653 174.626 176.300 -0.035 0.000 1.091 15 M CA -0.356 54.967 55.300 0.038 0.000 0.919 15 M CB 2.480 35.092 32.600 0.019 0.000 1.662 15 M HN 0.872 nan 8.290 nan 0.000 0.440 16 E N 2.824 122.922 120.200 -0.171 0.000 2.356 16 E HA 0.809 5.160 4.350 0.001 0.000 0.275 16 E C -1.389 174.901 176.600 -0.517 0.000 0.904 16 E CA -0.705 55.481 56.400 -0.357 0.000 0.757 16 E CB 2.594 32.200 29.700 -0.157 0.000 1.232 16 E HN 0.943 nan 8.360 nan 0.000 0.442 17 G N 0.932 109.176 108.800 -0.928 0.000 2.430 17 G HA2 0.450 4.410 3.960 0.001 0.000 0.300 17 G HA3 0.450 4.410 3.960 0.001 0.000 0.300 17 G C -1.395 173.216 174.900 -0.481 0.000 1.330 17 G CA -0.508 44.209 45.100 -0.638 0.000 0.813 17 G HN 0.407 nan 8.290 nan 0.000 0.487 18 T N -0.200 114.346 114.554 -0.014 0.000 2.916 18 T HA 0.597 4.948 4.350 0.001 0.000 0.298 18 T C -0.954 173.889 174.700 0.239 0.000 1.031 18 T CA -0.384 61.842 62.100 0.211 0.000 0.993 18 T CB 1.937 70.903 68.868 0.162 0.000 1.045 18 T HN 0.605 nan 8.240 nan 0.000 0.454 19 V N 4.778 124.835 119.914 0.239 0.000 2.378 19 V HA 0.400 4.520 4.120 0.001 0.000 0.288 19 V C 0.469 176.616 176.094 0.089 0.000 1.016 19 V CA -0.507 61.756 62.300 -0.061 0.000 0.840 19 V CB 0.997 32.316 31.823 -0.840 0.000 0.994 19 V HN 0.998 nan 8.190 nan 0.000 0.431 20 N N 4.043 122.821 118.700 0.132 0.000 2.453 20 N HA -0.266 4.475 4.740 0.001 0.000 0.177 20 N C 0.909 176.510 175.510 0.151 0.000 0.529 20 N CA 2.310 55.453 53.050 0.154 0.000 1.553 20 N CB -0.859 37.725 38.487 0.161 0.000 1.408 20 N HN 0.938 nan 8.380 nan 0.000 0.400 21 N N 0.630 119.438 118.700 0.181 0.000 2.177 21 N HA 0.117 4.858 4.740 0.001 0.000 0.218 21 N C -0.528 175.116 175.510 0.223 0.000 1.182 21 N CA 0.139 53.290 53.050 0.169 0.000 0.882 21 N CB -0.307 38.262 38.487 0.136 0.000 1.052 21 N HN 0.697 nan 8.380 nan 0.000 0.519 22 H N 0.780 119.976 119.070 0.210 0.000 2.581 22 H HA 0.231 4.787 4.556 0.001 0.000 0.308 22 H C -0.752 174.811 175.328 0.392 0.000 1.040 22 H CA -0.543 55.674 56.048 0.282 0.000 1.231 22 H CB 0.338 30.288 29.762 0.314 0.000 1.396 22 H HN 0.155 nan 8.280 nan 0.000 0.467 23 H N 6.113 125.161 119.070 -0.036 0.000 2.582 23 H HA 0.258 4.814 4.556 0.001 0.000 0.345 23 H C -0.955 174.477 175.328 0.172 0.000 1.104 23 H CA -0.106 55.968 56.048 0.043 0.000 1.390 23 H CB 0.511 30.239 29.762 -0.057 0.000 1.461 23 H HN 0.620 nan 8.280 nan 0.000 0.551 24 F N 1.209 120.860 119.950 -0.499 0.000 2.711 24 F HA 0.598 5.125 4.527 0.001 0.000 0.313 24 F C -1.931 173.681 175.800 -0.313 0.000 1.141 24 F CA -1.171 56.680 58.000 -0.248 0.000 0.941 24 F CB 1.399 40.469 39.000 0.116 0.000 1.349 24 F HN 0.306 nan 8.300 nan 0.000 0.464 25 K N 1.275 121.690 120.400 0.025 0.000 2.464 25 K HA 0.758 5.078 4.320 0.001 0.000 0.253 25 K C -1.875 174.900 176.600 0.292 0.000 0.933 25 K CA -0.693 55.621 56.287 0.044 0.000 0.801 25 K CB 2.377 34.897 32.500 0.033 0.000 1.271 25 K HN 0.840 nan 8.250 nan 0.000 0.430 26 C N 0.860 120.348 119.300 0.313 0.000 2.802 26 C HA 0.725 5.185 4.460 0.001 0.000 0.307 26 C C -0.115 175.050 174.990 0.292 0.000 1.222 26 C CA -0.665 58.574 59.018 0.369 0.000 1.580 26 C CB 1.750 29.839 27.740 0.580 0.000 2.119 26 C HN 0.941 nan 8.230 nan 0.000 0.479 27 T N -0.575 114.124 114.554 0.243 0.000 2.916 27 T HA 0.900 5.251 4.350 0.001 0.000 0.292 27 T C -0.609 174.160 174.700 0.115 0.000 1.055 27 T CA -0.370 61.801 62.100 0.119 0.000 1.009 27 T CB 1.720 70.629 68.868 0.067 0.000 1.118 27 T HN 1.128 nan 8.240 nan 0.000 0.497 28 S N 0.268 115.979 115.700 0.017 0.000 2.607 28 S HA 0.840 5.310 4.470 0.001 0.000 0.273 28 S C -1.637 172.932 174.600 -0.051 0.000 1.148 28 S CA -1.013 57.199 58.200 0.020 0.000 0.833 28 S CB 1.952 65.207 63.200 0.091 0.000 1.130 28 S HN 1.175 nan 8.310 nan 0.000 0.470 29 E N -0.188 119.997 120.200 -0.025 0.000 2.356 29 E HA 0.861 5.211 4.350 0.001 0.000 0.275 29 E C -0.141 176.454 176.600 -0.008 0.000 0.904 29 E CA -0.855 55.530 56.400 -0.026 0.000 0.757 29 E CB 1.319 31.015 29.700 -0.007 0.000 1.232 29 E HN 1.129 nan 8.360 nan 0.000 0.442 30 G N 0.527 109.326 108.800 -0.002 0.000 2.490 30 G HA2 0.605 4.565 3.960 0.001 0.000 0.308 30 G HA3 0.605 4.565 3.960 0.001 0.000 0.308 30 G C -1.609 173.291 174.900 0.001 0.000 1.286 30 G CA -0.478 44.613 45.100 -0.015 0.000 0.825 30 G HN 0.812 nan 8.290 nan 0.000 0.479 31 E N -1.184 118.963 120.200 -0.088 0.000 2.437 31 E HA 0.719 5.069 4.350 0.001 0.000 0.280 31 E C -0.362 176.110 176.600 -0.214 0.000 1.044 31 E CA -0.356 55.969 56.400 -0.125 0.000 0.826 31 E CB 1.442 31.054 29.700 -0.148 0.000 1.358 31 E HN 1.837 nan 8.360 nan 0.000 0.459 32 G N 0.103 108.859 108.800 -0.074 0.000 2.554 32 G HA2 0.512 4.473 3.960 0.001 0.000 0.306 32 G HA3 0.512 4.473 3.960 0.001 0.000 0.306 32 G C -1.588 173.494 174.900 0.303 0.000 1.320 32 G CA -0.928 44.169 45.100 -0.005 0.000 0.800 32 G HN 0.280 nan 8.290 nan 0.000 0.481 33 K N 1.229 121.815 120.400 0.311 0.000 2.530 33 K HA 0.319 4.640 4.320 0.001 0.000 0.230 33 K C -2.064 174.672 176.600 0.228 0.000 1.002 33 K CA -1.612 54.815 56.287 0.234 0.000 1.014 33 K CB 2.934 35.526 32.500 0.154 0.000 1.286 33 K HN 0.048 nan 8.250 nan 0.000 0.480 34 P HA -0.146 nan 4.420 nan 0.000 0.218 34 P C 0.349 177.458 177.300 -0.318 0.000 1.148 34 P CA 1.206 64.113 63.100 -0.321 0.000 0.822 34 P CB 0.120 31.363 31.700 -0.761 0.000 0.784 35 Y N -0.639 119.679 120.300 0.030 0.000 2.490 35 Y HA 0.063 4.614 4.550 0.001 0.000 0.285 35 Y C 2.035 177.967 175.900 0.053 0.000 1.117 35 Y CA 0.604 58.729 58.100 0.041 0.000 1.262 35 Y CB -0.584 37.890 38.460 0.024 0.000 1.043 35 Y HN 0.031 nan 8.280 nan 0.000 0.553 36 E N -0.508 119.799 120.200 0.178 0.000 2.442 36 E HA 0.113 4.463 4.350 0.001 0.000 0.195 36 E C 1.443 178.099 176.600 0.094 0.000 1.030 36 E CA 0.483 56.959 56.400 0.126 0.000 0.869 36 E CB 0.078 29.848 29.700 0.117 0.000 0.857 36 E HN 0.483 nan 8.360 nan 0.000 0.505 37 G N 2.470 111.325 108.800 0.092 0.000 2.176 37 G HA2 -0.282 3.679 3.960 0.001 0.000 0.252 37 G HA3 -0.282 3.679 3.960 0.001 0.000 0.252 37 G C 0.306 175.235 174.900 0.048 0.000 1.024 37 G CA 0.707 45.848 45.100 0.069 0.000 0.755 37 G HN 0.340 nan 8.290 nan 0.000 0.507 38 T N -2.525 112.069 114.554 0.068 0.000 2.887 38 T HA 0.799 5.150 4.350 0.001 0.000 0.288 38 T C -0.593 174.020 174.700 -0.144 0.000 1.021 38 T CA 0.156 62.228 62.100 -0.048 0.000 1.000 38 T CB 2.498 71.406 68.868 0.067 0.000 1.034 38 T HN 1.354 nan 8.240 nan 0.000 0.467 39 Q N 0.168 119.710 119.800 -0.430 0.000 2.527 39 Q HA 0.632 4.973 4.340 0.001 0.000 0.280 39 Q C -1.746 173.981 176.000 -0.455 0.000 0.977 39 Q CA -1.059 54.449 55.803 -0.492 0.000 0.837 39 Q CB 1.611 29.874 28.738 -0.793 0.000 1.454 39 Q HN 0.586 nan 8.270 nan 0.000 0.387 40 T N 2.096 116.493 114.554 -0.262 0.000 2.876 40 T HA 0.661 5.011 4.350 0.001 0.000 0.289 40 T C -0.822 173.800 174.700 -0.130 0.000 1.014 40 T CA -0.685 61.344 62.100 -0.118 0.000 0.986 40 T CB 1.230 70.104 68.868 0.009 0.000 1.021 40 T HN 0.462 nan 8.240 nan 0.000 0.458 41 M N 2.521 122.058 119.600 -0.104 0.000 2.395 41 M HA 0.467 4.947 4.480 0.001 0.000 0.307 41 M C -0.590 175.629 176.300 -0.135 0.000 1.091 41 M CA -0.563 54.680 55.300 -0.095 0.000 0.919 41 M CB 2.438 35.000 32.600 -0.064 0.000 1.662 41 M HN 0.447 nan 8.290 nan 0.000 0.440 42 R N 3.078 123.515 120.500 -0.105 0.000 2.265 42 R HA 0.743 5.083 4.340 0.001 0.000 0.328 42 R C -0.845 175.361 176.300 -0.156 0.000 0.969 42 R CA -0.353 55.661 56.100 -0.143 0.000 0.832 42 R CB 1.372 31.702 30.300 0.050 0.000 1.139 42 R HN 0.595 nan 8.270 nan 0.000 0.457 43 I N 2.616 122.971 120.570 -0.359 0.000 2.474 43 I HA 0.375 4.546 4.170 0.001 0.000 0.294 43 I C -0.269 175.755 176.117 -0.156 0.000 1.005 43 I CA -0.830 60.314 61.300 -0.259 0.000 1.113 43 I CB 1.998 39.715 38.000 -0.472 0.000 1.289 43 I HN 0.320 nan 8.210 nan 0.000 0.436 44 K N 4.799 125.235 120.400 0.060 0.000 2.345 44 K HA 0.549 4.869 4.320 0.001 0.000 0.255 44 K C -1.151 175.562 176.600 0.188 0.000 0.934 44 K CA -0.836 55.537 56.287 0.143 0.000 0.801 44 K CB 2.846 35.448 32.500 0.171 0.000 1.137 44 K HN 0.259 nan 8.250 nan 0.000 0.424 45 V N 3.862 123.887 119.914 0.184 0.000 2.427 45 V HA -0.005 4.116 4.120 0.001 0.000 0.268 45 V C 1.082 177.281 176.094 0.175 0.000 1.046 45 V CA -0.090 62.341 62.300 0.218 0.000 0.970 45 V CB 0.764 32.693 31.823 0.177 0.000 1.001 45 V HN 0.747 nan 8.190 nan 0.000 0.476 46 V N 1.303 121.329 119.914 0.187 0.000 3.661 46 V HA 0.456 4.576 4.120 0.001 0.000 0.271 46 V C 0.460 176.635 176.094 0.134 0.000 1.315 46 V CA 0.401 62.789 62.300 0.146 0.000 1.072 46 V CB 0.109 32.019 31.823 0.144 0.000 0.830 46 V HN 0.819 nan 8.190 nan 0.000 0.443 47 E N -0.379 119.913 120.200 0.154 0.000 2.352 47 E HA 0.506 4.856 4.350 0.001 0.000 0.280 47 E C 0.443 177.151 176.600 0.179 0.000 0.930 47 E CA 0.062 56.545 56.400 0.139 0.000 0.765 47 E CB 1.759 31.529 29.700 0.116 0.000 1.219 47 E HN 0.504 nan 8.360 nan 0.000 0.434 48 G N 2.287 111.193 108.800 0.175 0.000 2.176 48 G HA2 -0.215 3.745 3.960 0.001 0.000 0.253 48 G HA3 -0.215 3.745 3.960 0.001 0.000 0.253 48 G C 0.382 175.474 174.900 0.320 0.000 0.979 48 G CA -0.059 45.198 45.100 0.262 0.000 0.641 48 G HN 0.735 nan 8.290 nan 0.000 0.530 49 G N 0.539 109.445 108.800 0.176 0.000 2.476 49 G HA2 0.660 4.620 3.960 0.001 0.000 0.269 49 G HA3 0.660 4.620 3.960 0.001 0.000 0.269 49 G C -1.141 173.798 174.900 0.065 0.000 1.195 49 G CA -0.306 44.847 45.100 0.088 0.000 0.843 49 G HN 0.339 nan 8.290 nan 0.000 0.545 50 P HA 0.224 nan 4.420 nan 0.000 0.275 50 P C -0.173 177.021 177.300 -0.177 0.000 1.227 50 P CA -0.357 62.701 63.100 -0.070 0.000 0.781 50 P CB 1.190 32.845 31.700 -0.075 0.000 0.906 51 L N 4.673 125.699 121.223 -0.328 0.000 2.416 51 L HA 0.138 4.479 4.340 0.001 0.000 0.272 51 L C -0.871 175.596 176.870 -0.670 0.000 1.161 51 L CA -1.371 53.039 54.840 -0.715 0.000 0.845 51 L CB 0.218 41.536 42.059 -1.235 0.000 1.119 51 L HN 0.334 nan 8.230 nan 0.000 0.464 52 P HA -0.008 nan 4.420 nan 0.000 0.249 52 P C -0.414 176.766 177.300 -0.200 0.000 1.229 52 P CA 0.459 63.354 63.100 -0.343 0.000 0.788 52 P CB -0.062 31.488 31.700 -0.251 0.000 1.072 53 F N -1.283 118.520 119.950 -0.245 0.000 2.556 53 F HA 0.810 5.337 4.527 0.001 0.000 0.327 53 F C 0.040 175.724 175.800 -0.194 0.000 1.059 53 F CA -2.429 55.427 58.000 -0.241 0.000 0.953 53 F CB 0.294 39.084 39.000 -0.349 0.000 1.227 53 F HN -0.210 nan 8.300 nan 0.000 0.478 54 A N 2.173 125.020 122.820 0.045 0.000 2.548 54 A HA 0.073 4.394 4.320 0.001 0.000 0.247 54 A C 0.710 178.369 177.584 0.126 0.000 1.067 54 A CA -0.209 51.846 52.037 0.029 0.000 0.757 54 A CB -0.733 18.266 19.000 -0.002 0.000 0.996 54 A HN 0.990 nan 8.150 nan 0.000 0.504 55 F N 1.838 121.758 119.950 -0.050 0.000 2.202 55 F HA -0.215 4.313 4.527 0.001 0.000 0.301 55 F C 1.601 177.490 175.800 0.148 0.000 1.082 55 F CA 2.266 60.277 58.000 0.019 0.000 1.313 55 F CB 0.101 39.068 39.000 -0.054 0.000 1.024 55 F HN 0.726 nan 8.300 nan 0.000 0.495 56 D N 0.883 121.461 120.400 0.298 0.000 2.203 56 D HA -0.254 4.386 4.640 0.001 0.000 0.199 56 D C 2.227 178.812 176.300 0.474 0.000 0.997 56 D CA 1.953 56.154 54.000 0.335 0.000 0.863 56 D CB -0.570 40.236 40.800 0.009 0.000 0.928 56 D HN 0.606 nan 8.370 nan 0.000 0.458 57 I N -2.337 118.388 120.570 0.258 0.000 2.830 57 I HA -0.096 4.074 4.170 0.001 0.000 0.263 57 I C 1.715 177.941 176.117 0.181 0.000 1.230 57 I CA 0.828 62.294 61.300 0.276 0.000 1.480 57 I CB -0.215 37.739 38.000 -0.076 0.000 1.095 57 I HN -0.092 nan 8.210 nan 0.000 0.455 58 L N 0.869 122.121 121.223 0.049 0.000 2.554 58 L HA 0.300 4.640 4.340 0.001 0.000 0.225 58 L C 2.871 179.844 176.870 0.172 0.000 1.104 58 L CA 0.522 55.355 54.840 -0.012 0.000 0.866 58 L CB -0.387 41.531 42.059 -0.235 0.000 1.047 58 L HN 0.259 nan 8.230 nan 0.000 0.468 59 A N 0.803 123.790 122.820 0.279 0.000 1.940 59 A HA -0.206 4.114 4.320 0.001 0.000 0.219 59 A C 2.263 180.011 177.584 0.274 0.000 1.176 59 A CA 2.316 54.602 52.037 0.416 0.000 0.631 59 A CB -0.837 18.460 19.000 0.495 0.000 0.814 59 A HN 0.468 nan 8.150 nan 0.000 0.446 60 T N -3.514 111.067 114.554 0.045 0.000 3.194 60 T HA 0.170 4.521 4.350 0.001 0.000 0.251 60 T C 1.215 175.875 174.700 -0.066 0.000 1.132 60 T CA 0.966 62.980 62.100 -0.142 0.000 1.028 60 T CB 0.116 68.735 68.868 -0.416 0.000 0.976 60 T HN 0.211 nan 8.240 nan 0.000 0.535 61 S N 0.064 115.809 115.700 0.075 0.000 2.524 61 S HA 0.394 4.865 4.470 0.001 0.000 0.215 61 S C 0.110 174.750 174.600 0.066 0.000 0.986 61 S CA -0.592 57.709 58.200 0.168 0.000 0.911 61 S CB -0.111 63.147 63.200 0.097 0.000 0.805 61 S HN 0.487 nan 8.310 nan 0.000 0.501 67 Y N 0.742 121.014 120.300 -0.047 0.000 2.497 67 Y HA -0.060 4.490 4.550 0.001 0.000 0.292 67 Y C 2.608 178.400 175.900 -0.179 0.000 1.137 67 Y CA 1.556 59.407 58.100 -0.415 0.000 1.285 67 Y CB -0.106 37.537 38.460 -1.361 0.000 0.991 67 Y HN 0.462 nan 8.280 nan 0.000 0.556 68 T N -0.402 114.346 114.554 0.322 0.000 2.929 68 T HA -0.152 4.198 4.350 0.001 0.000 0.271 68 T C 0.626 175.227 174.700 -0.165 0.000 1.085 68 T CA 1.035 63.234 62.100 0.165 0.000 1.125 68 T CB -0.433 68.550 68.868 0.192 0.000 0.874 68 T HN 0.188 nan 8.240 nan 0.000 0.494 69 F N 0.903 120.875 119.950 0.038 0.000 2.798 69 F HA 0.435 4.962 4.527 0.001 0.000 0.291 69 F C 0.311 176.071 175.800 -0.066 0.000 1.174 69 F CA -0.696 57.282 58.000 -0.036 0.000 1.392 69 F CB -0.405 38.575 39.000 -0.034 0.000 0.966 69 F HN 0.049 nan 8.300 nan 0.000 0.509 70 I N 0.677 121.293 120.570 0.077 0.000 2.331 70 I HA 0.123 4.293 4.170 0.001 0.000 0.292 70 I C 0.304 176.460 176.117 0.065 0.000 0.998 70 I CA -0.836 60.477 61.300 0.023 0.000 1.267 70 I CB 0.818 38.806 38.000 -0.020 0.000 1.386 70 I HN -0.029 nan 8.210 nan 0.000 0.476 71 N N 5.650 124.353 118.700 0.005 0.000 2.400 71 N HA 0.003 4.744 4.740 0.001 0.000 0.267 71 N C -0.628 174.868 175.510 -0.024 0.000 1.208 71 N CA 0.033 53.106 53.050 0.037 0.000 0.951 71 N CB 0.004 38.514 38.487 0.038 0.000 1.227 71 N HN 0.366 nan 8.380 nan 0.000 0.488 72 H N 1.213 120.288 119.070 0.008 0.000 2.911 72 H HA 0.160 4.716 4.556 0.001 0.000 0.273 72 H C 0.672 175.975 175.328 -0.041 0.000 1.157 72 H CA -0.145 55.879 56.048 -0.041 0.000 1.402 72 H CB 0.341 30.061 29.762 -0.071 0.000 1.463 72 H HN 0.535 nan 8.280 nan 0.000 0.475 73 T N 0.130 114.673 114.554 -0.019 0.000 2.849 73 T HA 0.149 4.499 4.350 0.001 0.000 0.276 73 T C 0.539 175.215 174.700 -0.041 0.000 0.971 73 T CA -0.967 61.129 62.100 -0.007 0.000 0.949 73 T CB 0.849 69.713 68.868 -0.007 0.000 1.093 73 T HN 0.793 nan 8.240 nan 0.000 0.545 74 Q N -0.518 119.285 119.800 0.005 0.000 2.480 74 Q HA -0.224 4.116 4.340 0.001 0.000 0.265 74 Q C 1.073 177.107 176.000 0.056 0.000 1.072 74 Q CA 0.701 56.529 55.803 0.042 0.000 1.018 74 Q CB -2.333 26.450 28.738 0.074 0.000 1.433 74 Q HN 1.682 nan 8.270 nan 0.000 0.513 75 G N 0.193 109.011 108.800 0.031 0.000 2.187 75 G HA2 -0.330 3.631 3.960 0.001 0.000 0.261 75 G HA3 -0.330 3.631 3.960 0.001 0.000 0.261 75 G C 0.309 175.214 174.900 0.008 0.000 1.000 75 G CA 0.446 45.568 45.100 0.035 0.000 0.718 75 G HN 0.545 nan 8.290 nan 0.000 0.519 76 I N 1.789 122.296 120.570 -0.105 0.000 2.845 76 I HA 0.069 4.240 4.170 0.001 0.000 0.290 76 I C -1.379 174.639 176.117 -0.166 0.000 1.202 76 I CA -1.198 59.939 61.300 -0.272 0.000 1.406 76 I CB 0.349 37.971 38.000 -0.629 0.000 1.383 76 I HN -0.051 nan 8.210 nan 0.000 0.549 77 P HA -0.083 nan 4.420 nan 0.000 0.262 77 P C -0.610 176.553 177.300 -0.227 0.000 1.182 77 P CA 0.190 63.223 63.100 -0.112 0.000 0.761 77 P CB 0.363 32.033 31.700 -0.050 0.000 0.795 78 D N 3.067 123.310 120.400 -0.262 0.000 2.485 78 D HA 0.078 4.718 4.640 0.001 0.000 0.229 78 D C 0.633 176.729 176.300 -0.341 0.000 1.101 78 D CA -0.624 53.074 54.000 -0.503 0.000 0.906 78 D CB -0.179 40.345 40.800 -0.461 0.000 1.019 78 D HN 0.171 nan 8.370 nan 0.000 0.516 79 F N 3.233 122.843 119.950 -0.567 0.000 2.154 79 F HA -0.199 4.329 4.527 0.001 0.000 0.301 79 F C 1.032 176.365 175.800 -0.780 0.000 1.087 79 F CA 1.640 59.227 58.000 -0.688 0.000 1.274 79 F CB -0.060 38.388 39.000 -0.920 0.000 1.009 79 F HN 0.300 nan 8.300 nan 0.000 0.485 80 F N 0.353 120.105 119.950 -0.330 0.000 2.118 80 F HA -0.040 4.487 4.527 0.001 0.000 0.293 80 F C 2.363 178.065 175.800 -0.164 0.000 1.102 80 F CA 1.260 58.945 58.000 -0.525 0.000 1.247 80 F CB -0.829 37.872 39.000 -0.499 0.000 1.017 80 F HN -0.294 nan 8.300 nan 0.000 0.475 81 K N 0.264 120.727 120.400 0.106 0.000 2.148 81 K HA -0.183 4.137 4.320 0.001 0.000 0.204 81 K C 1.960 178.656 176.600 0.160 0.000 1.050 81 K CA 1.285 57.705 56.287 0.222 0.000 0.942 81 K CB -0.365 32.173 32.500 0.064 0.000 0.724 81 K HN 0.371 nan 8.250 nan 0.000 0.446 82 Q N 0.345 120.112 119.800 -0.055 0.000 2.234 82 Q HA -0.139 4.202 4.340 0.001 0.000 0.206 82 Q C 2.050 177.961 176.000 -0.149 0.000 0.980 82 Q CA 1.753 57.492 55.803 -0.105 0.000 0.869 82 Q CB -0.063 28.553 28.738 -0.203 0.000 0.912 82 Q HN 0.337 nan 8.270 nan 0.000 0.436 83 S N -0.562 114.971 115.700 -0.278 0.000 2.489 83 S HA -0.021 4.449 4.470 0.001 0.000 0.228 83 S C 0.379 174.775 174.600 -0.340 0.000 0.995 83 S CA -0.154 57.811 58.200 -0.392 0.000 0.934 83 S CB -0.151 62.753 63.200 -0.494 0.000 0.771 83 S HN 0.108 nan 8.310 nan 0.000 0.522 84 F N 2.832 122.797 119.950 0.025 0.000 2.410 84 F HA 0.358 4.885 4.527 0.001 0.000 0.334 84 F C -0.996 174.810 175.800 0.011 0.000 1.134 84 F CA -2.171 55.852 58.000 0.038 0.000 1.227 84 F CB 0.490 39.524 39.000 0.058 0.000 1.194 84 F HN -0.032 nan 8.300 nan 0.000 0.571 85 P HA -0.035 nan 4.420 nan 0.000 0.236 85 P C 0.560 177.965 177.300 0.176 0.000 1.177 85 P CA 0.923 64.171 63.100 0.247 0.000 0.773 85 P CB 0.232 32.015 31.700 0.138 0.000 0.878 86 E N 0.291 120.509 120.200 0.031 0.000 2.106 86 E HA 0.143 4.494 4.350 0.001 0.000 0.192 86 E C 1.424 177.963 176.600 -0.101 0.000 0.984 86 E CA 1.196 57.579 56.400 -0.029 0.000 0.806 86 E CB -0.751 28.913 29.700 -0.060 0.000 0.750 86 E HN 0.295 nan 8.360 nan 0.000 0.458 87 G N -0.263 108.337 108.800 -0.333 0.000 2.632 87 G HA2 -0.102 3.859 3.960 0.001 0.000 0.224 87 G HA3 -0.102 3.859 3.960 0.001 0.000 0.224 87 G C -0.405 174.350 174.900 -0.242 0.000 1.341 87 G CA -0.354 44.412 45.100 -0.557 0.000 0.880 87 G HN 0.393 nan 8.290 nan 0.000 0.566 88 F N -2.389 117.445 119.950 -0.194 0.000 2.711 88 F HA 0.879 5.407 4.527 0.001 0.000 0.313 88 F C 0.018 175.856 175.800 0.064 0.000 1.141 88 F CA -0.311 57.654 58.000 -0.060 0.000 0.941 88 F CB 1.317 40.307 39.000 -0.017 0.000 1.349 88 F HN 1.268 nan 8.300 nan 0.000 0.464 89 T N -1.084 113.657 114.554 0.311 0.000 2.924 89 T HA 0.716 5.067 4.350 0.001 0.000 0.291 89 T C -1.416 173.569 174.700 0.475 0.000 1.045 89 T CA -0.604 61.609 62.100 0.189 0.000 1.015 89 T CB 2.145 71.043 68.868 0.051 0.000 1.103 89 T HN 1.214 nan 8.240 nan 0.000 0.496 90 W N 0.278 121.711 121.300 0.221 0.000 2.936 90 W HA 0.789 5.449 4.660 0.001 0.000 0.338 90 W C -1.334 175.201 176.519 0.027 0.000 1.121 90 W CA -0.942 56.499 57.345 0.159 0.000 1.209 90 W CB 1.167 30.801 29.460 0.289 0.000 1.420 90 W HN 0.719 nan 8.180 nan 0.000 0.516 91 E N 2.123 122.475 120.200 0.253 0.000 2.317 91 E HA 0.561 4.911 4.350 0.001 0.000 0.270 91 E C -1.358 175.367 176.600 0.208 0.000 0.885 91 E CA -1.143 55.341 56.400 0.140 0.000 0.760 91 E CB 3.800 33.504 29.700 0.007 0.000 1.227 91 E HN 0.450 nan 8.360 nan 0.000 0.434 92 R N 1.296 121.928 120.500 0.220 0.000 2.643 92 R HA 0.463 4.803 4.340 0.001 0.000 0.269 92 R C -2.029 174.336 176.300 0.110 0.000 1.037 92 R CA -0.612 55.587 56.100 0.165 0.000 0.894 92 R CB 2.210 32.674 30.300 0.274 0.000 1.238 92 R HN 0.345 nan 8.270 nan 0.000 0.459 93 V N 3.242 123.190 119.914 0.057 0.000 2.409 93 V HA 0.538 4.659 4.120 0.001 0.000 0.291 93 V C -1.067 175.051 176.094 0.040 0.000 1.020 93 V CA -0.058 62.275 62.300 0.055 0.000 0.848 93 V CB 1.930 33.773 31.823 0.033 0.000 0.990 93 V HN 0.850 nan 8.190 nan 0.000 0.430 94 T N 5.197 119.793 114.554 0.070 0.000 2.758 94 T HA 0.448 4.798 4.350 0.001 0.000 0.285 94 T C -0.201 174.524 174.700 0.042 0.000 0.981 94 T CA -0.167 61.947 62.100 0.023 0.000 0.965 94 T CB 1.037 69.945 68.868 0.065 0.000 0.927 94 T HN 0.780 nan 8.240 nan 0.000 0.448 95 T N 4.040 118.566 114.554 -0.046 0.000 2.788 95 T HA 0.393 4.744 4.350 0.001 0.000 0.296 95 T C -0.605 174.052 174.700 -0.073 0.000 1.009 95 T CA -0.471 61.622 62.100 -0.010 0.000 0.949 95 T CB 0.129 68.990 68.868 -0.012 0.000 0.946 95 T HN 0.377 nan 8.240 nan 0.000 0.453 96 Y N 1.621 121.925 120.300 0.007 0.000 2.309 96 Y HA 0.162 4.712 4.550 0.001 0.000 0.327 96 Y C 1.805 177.706 175.900 0.001 0.000 1.172 96 Y CA -0.508 57.615 58.100 0.039 0.000 1.280 96 Y CB 0.696 39.183 38.460 0.045 0.000 1.234 96 Y HN 0.692 nan 8.280 nan 0.000 0.512 97 E N 0.738 121.025 120.200 0.145 0.000 2.409 97 E HA -0.163 4.187 4.350 0.001 0.000 0.198 97 E C 0.310 176.954 176.600 0.073 0.000 1.024 97 E CA 1.091 57.541 56.400 0.083 0.000 0.861 97 E CB 0.064 29.805 29.700 0.068 0.000 0.788 97 E HN 0.644 nan 8.360 nan 0.000 0.521 98 D N -1.338 119.119 120.400 0.096 0.000 2.463 98 D HA 0.107 4.748 4.640 0.001 0.000 0.224 98 D C 1.111 177.404 176.300 -0.012 0.000 1.174 98 D CA 0.358 54.385 54.000 0.045 0.000 0.829 98 D CB 0.594 41.428 40.800 0.056 0.000 0.993 98 D HN 0.145 nan 8.370 nan 0.000 0.497 99 G N -0.631 108.148 108.800 -0.035 0.000 2.339 99 G HA2 -0.148 3.813 3.960 0.001 0.000 0.209 99 G HA3 -0.148 3.813 3.960 0.001 0.000 0.209 99 G C 0.736 175.470 174.900 -0.277 0.000 1.015 99 G CA -0.191 44.842 45.100 -0.113 0.000 0.635 99 G HN 0.741 nan 8.290 nan 0.000 0.499 100 G N -0.031 108.450 108.800 -0.532 0.000 2.432 100 G HA2 0.549 4.510 3.960 0.001 0.000 0.239 100 G HA3 0.549 4.510 3.960 0.001 0.000 0.239 100 G C -0.292 174.251 174.900 -0.595 0.000 1.291 100 G CA 0.723 44.992 45.100 -1.386 0.000 0.863 100 G HN 1.131 nan 8.290 nan 0.000 0.560 101 V N 3.123 122.782 119.914 -0.424 0.000 2.638 101 V HA 0.550 4.671 4.120 0.001 0.000 0.306 101 V C -0.234 175.963 176.094 0.171 0.000 1.052 101 V CA -0.717 61.578 62.300 -0.008 0.000 0.885 101 V CB 1.762 33.578 31.823 -0.010 0.000 0.999 101 V HN 0.729 nan 8.190 nan 0.000 0.424 102 L N 4.868 126.260 121.223 0.281 0.000 2.406 102 L HA 0.773 5.114 4.340 0.001 0.000 0.272 102 L C 0.064 177.047 176.870 0.189 0.000 0.980 102 L CA -0.037 54.979 54.840 0.293 0.000 0.831 102 L CB 2.270 44.576 42.059 0.412 0.000 1.253 102 L HN 0.859 nan 8.230 nan 0.000 0.406 103 T N 1.953 116.588 114.554 0.136 0.000 2.867 103 T HA 0.887 5.238 4.350 0.001 0.000 0.282 103 T C -0.271 174.484 174.700 0.092 0.000 1.000 103 T CA -0.464 61.696 62.100 0.100 0.000 1.042 103 T CB 1.862 70.766 68.868 0.060 0.000 0.973 103 T HN 0.777 nan 8.240 nan 0.000 0.465 104 A N 2.076 124.957 122.820 0.102 0.000 2.422 104 A HA 0.758 5.078 4.320 0.001 0.000 0.302 104 A C -0.255 177.265 177.584 -0.106 0.000 1.041 104 A CA -0.875 51.185 52.037 0.039 0.000 0.708 104 A CB 1.777 20.898 19.000 0.202 0.000 1.257 104 A HN 0.843 nan 8.150 nan 0.000 0.414 105 T N 2.173 116.558 114.554 -0.281 0.000 2.848 105 T HA 0.609 4.960 4.350 0.001 0.000 0.285 105 T C -0.940 173.404 174.700 -0.594 0.000 0.995 105 T CA -0.416 61.467 62.100 -0.362 0.000 0.970 105 T CB 1.423 70.174 68.868 -0.194 0.000 0.976 105 T HN 0.660 nan 8.240 nan 0.000 0.441 106 Q N 2.161 121.463 119.800 -0.830 0.000 2.359 106 Q HA 0.291 4.632 4.340 0.001 0.000 0.274 106 Q C -1.923 173.778 176.000 -0.499 0.000 1.074 106 Q CA -0.569 54.728 55.803 -0.843 0.000 0.810 106 Q CB 2.646 30.360 28.738 -1.706 0.000 1.342 106 Q HN 0.744 nan 8.270 nan 0.000 0.427 107 D N 1.941 122.168 120.400 -0.288 0.000 2.278 107 D HA 0.394 5.034 4.640 0.001 0.000 0.245 107 D C -1.160 175.062 176.300 -0.130 0.000 1.052 107 D CA -0.102 53.792 54.000 -0.177 0.000 0.834 107 D CB 1.506 42.250 40.800 -0.093 0.000 1.194 107 D HN 0.369 nan 8.370 nan 0.000 0.481 108 T N 2.281 116.688 114.554 -0.245 0.000 2.779 108 T HA 0.440 4.790 4.350 0.001 0.000 0.280 108 T C -0.446 174.212 174.700 -0.070 0.000 0.987 108 T CA -0.424 61.574 62.100 -0.170 0.000 0.966 108 T CB 1.478 69.914 68.868 -0.719 0.000 0.933 108 T HN 0.208 nan 8.240 nan 0.000 0.442 109 S N 1.891 117.687 115.700 0.159 0.000 2.667 109 S HA 0.759 5.230 4.470 0.001 0.000 0.292 109 S C -1.503 173.272 174.600 0.292 0.000 1.126 109 S CA -0.740 57.577 58.200 0.194 0.000 0.881 109 S CB 1.685 64.953 63.200 0.113 0.000 1.132 109 S HN 0.568 nan 8.310 nan 0.000 0.492 110 L N 2.381 123.765 121.223 0.269 0.000 2.372 110 L HA 0.530 4.870 4.340 0.001 0.000 0.273 110 L C -1.347 175.585 176.870 0.102 0.000 0.989 110 L CA 0.093 55.026 54.840 0.156 0.000 0.841 110 L CB 1.112 43.243 42.059 0.121 0.000 1.225 110 L HN 0.637 nan 8.230 nan 0.000 0.414 111 Q N 4.581 124.423 119.800 0.070 0.000 2.320 111 Q HA 0.363 4.704 4.340 0.001 0.000 0.268 111 Q C -1.011 175.013 176.000 0.040 0.000 1.023 111 Q CA -0.684 55.152 55.803 0.056 0.000 0.744 111 Q CB 1.620 30.393 28.738 0.060 0.000 1.246 111 Q HN 0.644 nan 8.270 nan 0.000 0.462 112 D N 2.069 122.489 120.400 0.033 0.000 2.689 112 D HA -0.223 4.417 4.640 0.001 0.000 0.237 112 D C 0.839 177.153 176.300 0.024 0.000 1.148 112 D CA 1.631 55.647 54.000 0.025 0.000 0.656 112 D CB -0.964 39.848 40.800 0.021 0.000 1.050 112 D HN 1.152 nan 8.370 nan 0.000 0.426 113 G N -1.193 107.620 108.800 0.022 0.000 2.179 113 G HA2 -0.354 3.606 3.960 0.001 0.000 0.260 113 G HA3 -0.354 3.606 3.960 0.001 0.000 0.260 113 G C 0.497 175.415 174.900 0.029 0.000 0.977 113 G CA 0.450 45.562 45.100 0.020 0.000 0.641 113 G HN 0.795 nan 8.290 nan 0.000 0.533 114 C N 1.192 120.510 119.300 0.031 0.000 2.382 114 C HA 0.775 5.235 4.460 0.001 0.000 0.327 114 C C 0.905 175.904 174.990 0.015 0.000 1.250 114 C CA -1.207 57.838 59.018 0.044 0.000 1.707 114 C CB 0.227 27.991 27.740 0.041 0.000 2.272 114 C HN 0.430 nan 8.230 nan 0.000 0.506 115 L N 6.478 127.699 121.223 -0.003 0.000 2.367 115 L HA 0.432 4.773 4.340 0.001 0.000 0.275 115 L C -0.061 176.731 176.870 -0.130 0.000 1.129 115 L CA 0.122 54.951 54.840 -0.018 0.000 0.839 115 L CB 0.430 42.510 42.059 0.035 0.000 1.133 115 L HN 0.489 nan 8.230 nan 0.000 0.453 116 I N 3.845 124.416 120.570 0.002 0.000 2.418 116 I HA 0.310 4.480 4.170 0.001 0.000 0.287 116 I C -0.686 175.573 176.117 0.237 0.000 1.008 116 I CA -0.574 60.751 61.300 0.043 0.000 1.104 116 I CB 1.411 39.496 38.000 0.141 0.000 1.264 116 I HN 0.317 nan 8.210 nan 0.000 0.438 117 Y N 4.336 124.721 120.300 0.142 0.000 2.352 117 Y HA 0.432 4.982 4.550 0.001 0.000 0.339 117 Y C 0.495 176.467 175.900 0.120 0.000 0.992 117 Y CA -1.478 56.686 58.100 0.106 0.000 1.100 117 Y CB 1.250 39.785 38.460 0.125 0.000 1.192 117 Y HN 0.456 nan 8.280 nan 0.000 0.458 118 N N 2.501 121.327 118.700 0.209 0.000 2.448 118 N HA 0.548 5.289 4.740 0.001 0.000 0.279 118 N C -1.986 173.506 175.510 -0.031 0.000 1.025 118 N CA -0.220 52.905 53.050 0.126 0.000 0.898 118 N CB 1.791 40.329 38.487 0.084 0.000 1.303 118 N HN 0.382 nan 8.380 nan 0.000 0.495 119 V N 3.028 122.913 119.914 -0.047 0.000 2.604 119 V HA 0.497 4.618 4.120 0.001 0.000 0.305 119 V C -0.233 175.776 176.094 -0.142 0.000 1.043 119 V CA -0.805 61.393 62.300 -0.170 0.000 0.888 119 V CB 1.940 33.657 31.823 -0.176 0.000 0.995 119 V HN 0.460 nan 8.190 nan 0.000 0.429 120 K N 4.657 124.953 120.400 -0.174 0.000 2.292 120 K HA 0.695 5.015 4.320 0.001 0.000 0.257 120 K C -1.408 175.127 176.600 -0.109 0.000 0.940 120 K CA -0.677 55.530 56.287 -0.133 0.000 0.811 120 K CB 2.173 34.607 32.500 -0.110 0.000 1.120 120 K HN 0.409 nan 8.250 nan 0.000 0.428 121 I N 2.532 123.051 120.570 -0.085 0.000 2.474 121 I HA 0.407 4.578 4.170 0.001 0.000 0.294 121 I C -0.467 175.660 176.117 0.016 0.000 1.005 121 I CA -0.667 60.632 61.300 -0.001 0.000 1.113 121 I CB 1.723 39.787 38.000 0.108 0.000 1.289 121 I HN 0.615 nan 8.210 nan 0.000 0.436 122 R N 3.161 123.694 120.500 0.054 0.000 2.539 122 R HA 0.611 4.951 4.340 0.001 0.000 0.295 122 R C -0.659 175.707 176.300 0.109 0.000 1.138 122 R CA -0.339 55.802 56.100 0.069 0.000 0.936 122 R CB 1.647 31.974 30.300 0.045 0.000 1.182 122 R HN 0.895 nan 8.270 nan 0.000 0.459 123 G N 2.207 111.084 108.800 0.129 0.000 2.452 123 G HA2 0.600 4.560 3.960 0.001 0.000 0.324 123 G HA3 0.600 4.560 3.960 0.001 0.000 0.324 123 G C -0.965 174.083 174.900 0.246 0.000 1.214 123 G CA -0.479 44.765 45.100 0.240 0.000 0.947 123 G HN 0.466 nan 8.290 nan 0.000 0.478 124 V N -0.695 119.371 119.914 0.255 0.000 3.049 124 V HA 0.693 4.813 4.120 0.001 0.000 0.309 124 V C 0.034 176.127 176.094 -0.002 0.000 1.148 124 V CA -1.183 61.199 62.300 0.138 0.000 0.990 124 V CB 1.846 33.708 31.823 0.064 0.000 1.039 124 V HN 0.781 nan 8.190 nan 0.000 0.430 125 N N -0.203 118.506 118.700 0.015 0.000 2.776 125 N HA -0.185 4.556 4.740 0.001 0.000 0.250 125 N C -0.716 174.680 175.510 -0.191 0.000 1.112 125 N CA 1.217 54.220 53.050 -0.078 0.000 0.733 125 N CB -1.654 36.764 38.487 -0.115 0.000 1.097 125 N HN 0.791 nan 8.380 nan 0.000 0.558 126 F N 1.372 121.299 119.950 -0.038 0.000 2.444 126 F HA 0.160 4.687 4.527 0.001 0.000 0.360 126 F C 1.648 177.429 175.800 -0.031 0.000 1.106 126 F CA -0.336 57.626 58.000 -0.064 0.000 1.170 126 F CB 0.530 39.459 39.000 -0.119 0.000 1.113 126 F HN -0.058 nan 8.300 nan 0.000 0.521 127 T N -0.390 114.219 114.554 0.093 0.000 2.919 127 T HA 0.064 4.414 4.350 0.001 0.000 0.302 127 T C 1.283 176.028 174.700 0.074 0.000 1.031 127 T CA -0.724 61.414 62.100 0.063 0.000 1.127 127 T CB 1.316 70.202 68.868 0.030 0.000 0.952 127 T HN 0.564 nan 8.240 nan 0.000 0.540 128 S N 2.151 117.887 115.700 0.059 0.000 2.400 128 S HA -0.088 4.382 4.470 0.001 0.000 0.232 128 S C 1.679 176.301 174.600 0.037 0.000 1.025 128 S CA 0.935 59.165 58.200 0.051 0.000 0.993 128 S CB -0.322 62.904 63.200 0.043 0.000 0.808 128 S HN 0.768 nan 8.310 nan 0.000 0.478 129 N N 0.709 119.428 118.700 0.032 0.000 2.236 129 N HA 0.186 4.926 4.740 0.001 0.000 0.196 129 N C 0.572 176.095 175.510 0.022 0.000 1.114 129 N CA 0.047 53.111 53.050 0.022 0.000 0.859 129 N CB 0.215 38.713 38.487 0.017 0.000 0.982 129 N HN 0.313 nan 8.380 nan 0.000 0.493 130 G N 1.262 110.081 108.800 0.032 0.000 2.599 130 G HA2 0.191 4.151 3.960 0.001 0.000 0.264 130 G HA3 0.191 4.151 3.960 0.001 0.000 0.264 130 G C -1.351 173.564 174.900 0.025 0.000 1.200 130 G CA -0.821 44.299 45.100 0.033 0.000 0.896 130 G HN -0.037 nan 8.290 nan 0.000 0.536 131 P HA -0.058 nan 4.420 nan 0.000 0.221 131 P C 1.900 179.192 177.300 -0.014 0.000 1.150 131 P CA 0.359 63.456 63.100 -0.006 0.000 0.800 131 P CB 0.188 31.879 31.700 -0.015 0.000 0.787 132 V N 0.137 120.050 119.914 -0.002 0.000 2.307 132 V HA -0.190 3.930 4.120 0.001 0.000 0.245 132 V C 2.576 178.664 176.094 -0.010 0.000 1.045 132 V CA 1.717 63.996 62.300 -0.035 0.000 1.024 132 V CB -1.043 30.733 31.823 -0.079 0.000 0.651 132 V HN 0.033 nan 8.190 nan 0.000 0.449 133 M N -0.727 118.889 119.600 0.025 0.000 2.419 133 M HA -0.018 4.463 4.480 0.001 0.000 0.264 133 M C 1.899 178.202 176.300 0.006 0.000 1.082 133 M CA 1.173 56.492 55.300 0.032 0.000 1.119 133 M CB -0.908 31.728 32.600 0.061 0.000 1.398 133 M HN 0.364 nan 8.290 nan 0.000 0.453 134 Q N 0.627 120.427 119.800 -0.000 0.000 2.403 134 Q HA 0.061 4.402 4.340 0.001 0.000 0.203 134 Q C -0.051 175.933 176.000 -0.027 0.000 0.932 134 Q CA 0.044 55.839 55.803 -0.012 0.000 0.945 134 Q CB 0.193 28.926 28.738 -0.008 0.000 1.045 134 Q HN 0.449 nan 8.270 nan 0.000 0.511 135 K N 0.727 121.107 120.400 -0.033 0.000 3.150 135 K HA -0.185 4.135 4.320 0.001 0.000 0.267 135 K C -0.243 176.330 176.600 -0.046 0.000 1.028 135 K CA 0.546 56.806 56.287 -0.045 0.000 0.753 135 K CB -0.970 31.495 32.500 -0.057 0.000 1.288 135 K HN 0.122 nan 8.250 nan 0.000 0.473 136 K N 0.835 121.207 120.400 -0.046 0.000 2.832 136 K HA 0.041 4.362 4.320 0.001 0.000 0.211 136 K C 0.248 176.805 176.600 -0.072 0.000 1.112 136 K CA 0.122 56.378 56.287 -0.052 0.000 1.108 136 K CB 0.782 33.257 32.500 -0.041 0.000 0.899 136 K HN 0.389 nan 8.250 nan 0.000 0.464 137 T N -2.628 111.876 114.554 -0.084 0.000 2.940 137 T HA 0.532 4.882 4.350 0.001 0.000 0.288 137 T C 0.280 174.907 174.700 -0.121 0.000 1.033 137 T CA -0.850 61.176 62.100 -0.125 0.000 1.033 137 T CB 1.209 69.981 68.868 -0.160 0.000 1.079 137 T HN 0.087 nan 8.240 nan 0.000 0.496 138 L N 1.418 122.550 121.223 -0.152 0.000 3.313 138 L HA 0.549 4.890 4.340 0.001 0.000 0.320 138 L C 0.939 177.737 176.870 -0.119 0.000 1.304 138 L CA -0.391 54.379 54.840 -0.116 0.000 0.920 138 L CB -0.018 41.981 42.059 -0.101 0.000 1.357 138 L HN 1.325 nan 8.230 nan 0.000 0.602 139 G N -0.654 108.036 108.800 -0.182 0.000 2.712 139 G HA2 -0.216 3.744 3.960 0.001 0.000 0.683 139 G HA3 -0.216 3.744 3.960 0.001 0.000 0.683 139 G C -1.245 173.506 174.900 -0.249 0.000 1.320 139 G CA -0.861 44.145 45.100 -0.157 0.000 0.847 139 G HN 0.122 nan 8.290 nan 0.000 0.553 140 W N 0.809 122.159 121.300 0.084 0.000 2.438 140 W HA 0.597 5.257 4.660 0.001 0.000 0.324 140 W C 0.827 177.396 176.519 0.082 0.000 1.119 140 W CA -0.635 56.764 57.345 0.090 0.000 1.221 140 W CB 0.985 30.490 29.460 0.074 0.000 1.253 140 W HN 0.524 nan 8.180 nan 0.000 0.555 141 E N 1.348 121.751 120.200 0.338 0.000 2.409 141 E HA 0.284 4.634 4.350 0.001 0.000 0.257 141 E C 0.255 176.971 176.600 0.194 0.000 1.150 141 E CA -0.121 56.413 56.400 0.224 0.000 0.942 141 E CB 0.546 30.347 29.700 0.167 0.000 0.979 141 E HN 0.505 nan 8.360 nan 0.000 0.447 142 A N 0.843 123.734 122.820 0.118 0.000 2.466 142 A HA 0.475 4.795 4.320 0.001 0.000 0.238 142 A C 0.539 178.155 177.584 0.053 0.000 1.074 142 A CA 0.700 52.781 52.037 0.074 0.000 0.774 142 A CB 0.257 19.286 19.000 0.049 0.000 1.015 142 A HN 0.535 nan 8.150 nan 0.000 0.498 143 G N -0.918 107.894 108.800 0.019 0.000 2.695 143 G HA2 0.594 4.554 3.960 0.001 0.000 0.290 143 G HA3 0.594 4.554 3.960 0.001 0.000 0.290 143 G C -1.046 173.846 174.900 -0.013 0.000 1.410 143 G CA -0.330 44.770 45.100 0.001 0.000 0.844 143 G HN 0.785 nan 8.290 nan 0.000 0.478 144 T N 0.494 115.045 114.554 -0.005 0.000 2.824 144 T HA 0.508 4.859 4.350 0.001 0.000 0.282 144 T C -0.676 174.035 174.700 0.018 0.000 0.993 144 T CA -0.421 61.688 62.100 0.014 0.000 0.967 144 T CB 1.884 70.773 68.868 0.034 0.000 0.960 144 T HN 0.559 nan 8.240 nan 0.000 0.441 145 E N 3.353 123.558 120.200 0.008 0.000 2.179 145 E HA 0.520 4.871 4.350 0.001 0.000 0.275 145 E C -0.870 175.736 176.600 0.011 0.000 0.945 145 E CA -0.714 55.684 56.400 -0.004 0.000 0.792 145 E CB 1.284 30.955 29.700 -0.048 0.000 1.125 145 E HN 0.545 nan 8.360 nan 0.000 0.397 146 M N 5.271 124.884 119.600 0.021 0.000 2.180 146 M HA 0.319 4.799 4.480 0.001 0.000 0.350 146 M C -1.839 174.393 176.300 -0.114 0.000 1.125 146 M CA -0.708 54.545 55.300 -0.078 0.000 1.031 146 M CB 0.531 33.168 32.600 0.062 0.000 1.623 146 M HN 0.465 nan 8.290 nan 0.000 0.451 147 L N 6.552 127.558 121.223 -0.361 0.000 2.346 147 L HA 0.658 4.999 4.340 0.001 0.000 0.274 147 L C -1.161 175.607 176.870 -0.169 0.000 1.007 147 L CA -0.447 54.192 54.840 -0.335 0.000 0.818 147 L CB 1.796 43.450 42.059 -0.677 0.000 1.284 147 L HN 0.670 nan 8.230 nan 0.000 0.424 148 Y N 1.065 121.258 120.300 -0.178 0.000 2.544 148 Y HA 0.794 5.344 4.550 0.001 0.000 0.342 148 Y C -3.029 172.816 175.900 -0.091 0.000 1.062 148 Y CA -3.120 54.916 58.100 -0.107 0.000 1.023 148 Y CB 1.000 39.405 38.460 -0.092 0.000 1.308 148 Y HN 0.330 nan 8.280 nan 0.000 0.457 149 P HA 0.452 nan 4.420 nan 0.000 0.271 149 P C -0.971 176.308 177.300 -0.035 0.000 1.216 149 P CA 0.214 63.273 63.100 -0.069 0.000 0.771 149 P CB 1.303 33.005 31.700 0.004 0.000 0.864 150 A N 3.132 125.880 122.820 -0.120 0.000 2.513 150 A HA 0.482 4.803 4.320 0.001 0.000 0.296 150 A C -0.275 177.270 177.584 -0.065 0.000 1.052 150 A CA -0.435 51.568 52.037 -0.058 0.000 0.714 150 A CB 0.801 19.768 19.000 -0.056 0.000 1.279 150 A HN 0.665 nan 8.150 nan 0.000 0.397 151 D N 1.509 121.895 120.400 -0.024 0.000 2.755 151 D HA -0.016 4.624 4.640 0.001 0.000 0.227 151 D C 1.084 177.378 176.300 -0.010 0.000 1.211 151 D CA 2.349 56.340 54.000 -0.015 0.000 0.663 151 D CB -1.410 39.383 40.800 -0.011 0.000 0.983 151 D HN 2.515 nan 8.370 nan 0.000 0.407 152 G N -1.599 107.201 108.800 -0.001 0.000 2.184 152 G HA2 -0.087 3.873 3.960 0.001 0.000 0.264 152 G HA3 -0.087 3.873 3.960 0.001 0.000 0.264 152 G C 0.746 175.685 174.900 0.065 0.000 0.975 152 G CA 0.877 45.995 45.100 0.030 0.000 0.642 152 G HN 1.524 nan 8.290 nan 0.000 0.536 153 G N -1.285 107.503 108.800 -0.020 0.000 3.257 153 G HA2 0.769 4.729 3.960 0.001 0.000 0.205 153 G HA3 0.769 4.729 3.960 0.001 0.000 0.205 153 G C -0.721 173.927 174.900 -0.421 0.000 1.234 153 G CA -0.734 44.289 45.100 -0.127 0.000 0.918 153 G HN 0.667 nan 8.290 nan 0.000 0.602 154 L N -0.092 120.768 121.223 -0.605 0.000 2.354 154 L HA 0.578 4.918 4.340 0.001 0.000 0.264 154 L C -0.586 176.047 176.870 -0.395 0.000 1.008 154 L CA -0.777 53.741 54.840 -0.535 0.000 0.819 154 L CB 2.500 44.156 42.059 -0.672 0.000 1.339 154 L HN 0.459 nan 8.230 nan 0.000 0.420 155 E N 0.255 120.094 120.200 -0.601 0.000 2.299 155 E HA 0.681 5.031 4.350 0.001 0.000 0.265 155 E C -0.790 175.489 176.600 -0.535 0.000 0.911 155 E CA -0.739 55.250 56.400 -0.685 0.000 0.789 155 E CB 2.845 31.983 29.700 -0.936 0.000 1.246 155 E HN 0.730 nan 8.360 nan 0.000 0.427 156 G N 0.920 109.562 108.800 -0.262 0.000 2.612 156 G HA2 0.624 4.584 3.960 0.001 0.000 0.298 156 G HA3 0.624 4.584 3.960 0.001 0.000 0.298 156 G C -0.958 173.962 174.900 0.032 0.000 1.336 156 G CA -0.554 44.547 45.100 0.001 0.000 0.953 156 G HN 0.132 nan 8.290 nan 0.000 0.482 157 R N -0.093 120.456 120.500 0.082 0.000 2.604 157 R HA 0.761 5.102 4.340 0.001 0.000 0.281 157 R C -0.809 175.509 176.300 0.029 0.000 1.020 157 R CA -0.719 55.419 56.100 0.062 0.000 0.899 157 R CB 1.728 32.091 30.300 0.105 0.000 1.205 157 R HN 0.990 nan 8.270 nan 0.000 0.450 158 S N 0.325 116.022 115.700 -0.005 0.000 2.570 158 S HA 0.551 5.021 4.470 0.001 0.000 0.270 158 S C -1.446 173.136 174.600 -0.030 0.000 1.149 158 S CA -0.993 57.197 58.200 -0.017 0.000 0.837 158 S CB 2.643 65.815 63.200 -0.046 0.000 1.124 158 S HN 0.391 nan 8.310 nan 0.000 0.465 159 D N 1.626 122.014 120.400 -0.019 0.000 2.408 159 D HA 0.476 5.116 4.640 0.001 0.000 0.243 159 D C -1.279 175.022 176.300 0.002 0.000 1.075 159 D CA -0.304 53.686 54.000 -0.016 0.000 0.832 159 D CB 1.594 42.391 40.800 -0.005 0.000 1.162 159 D HN 0.500 nan 8.370 nan 0.000 0.515 160 D N 0.629 121.042 120.400 0.022 0.000 2.340 160 D HA 0.516 5.157 4.640 0.001 0.000 0.240 160 D C -0.572 175.896 176.300 0.279 0.000 1.001 160 D CA -0.595 53.472 54.000 0.111 0.000 0.888 160 D CB 2.456 43.247 40.800 -0.015 0.000 1.310 160 D HN 0.310 nan 8.370 nan 0.000 0.474 161 A N 1.605 124.624 122.820 0.332 0.000 2.273 161 A HA 0.459 4.780 4.320 0.001 0.000 0.315 161 A C -0.849 176.943 177.584 0.347 0.000 1.256 161 A CA -0.597 51.614 52.037 0.289 0.000 0.851 161 A CB 0.545 19.586 19.000 0.068 0.000 1.172 161 A HN 0.367 nan 8.150 nan 0.000 0.508 162 L N 2.786 124.081 121.223 0.120 0.000 2.264 162 L HA 0.392 4.732 4.340 0.001 0.000 0.289 162 L C 0.138 176.929 176.870 -0.132 0.000 1.044 162 L CA -0.058 54.574 54.840 -0.348 0.000 0.807 162 L CB 0.668 42.367 42.059 -0.601 0.000 1.192 162 L HN 0.653 nan 8.230 nan 0.000 0.425 163 K N 5.607 125.896 120.400 -0.185 0.000 2.326 163 K HA 0.429 4.750 4.320 0.001 0.000 0.275 163 K C -0.960 175.491 176.600 -0.248 0.000 1.018 163 K CA -0.193 55.933 56.287 -0.269 0.000 0.962 163 K CB 0.721 33.110 32.500 -0.184 0.000 0.953 163 K HN 0.568 nan 8.250 nan 0.000 0.475 164 L N 2.079 123.144 121.223 -0.263 0.000 2.342 164 L HA 0.348 4.689 4.340 0.001 0.000 0.271 164 L C -0.129 176.658 176.870 -0.138 0.000 1.008 164 L CA -1.435 53.306 54.840 -0.165 0.000 0.818 164 L CB 1.824 43.808 42.059 -0.126 0.000 1.296 164 L HN 0.285 nan 8.230 nan 0.000 0.427 165 V N 2.094 121.949 119.914 -0.098 0.000 2.617 165 V HA 0.130 4.250 4.120 0.001 0.000 0.304 165 V C 1.202 177.255 176.094 -0.068 0.000 1.040 165 V CA 1.904 64.159 62.300 -0.075 0.000 1.149 165 V CB 0.460 32.248 31.823 -0.058 0.000 0.914 165 V HN 1.138 nan 8.190 nan 0.000 0.487 166 G N 3.282 112.045 108.800 -0.061 0.000 2.213 166 G HA2 0.020 3.981 3.960 0.001 0.000 0.236 166 G HA3 0.020 3.981 3.960 0.001 0.000 0.236 166 G C 1.095 175.960 174.900 -0.058 0.000 0.991 166 G CA 0.389 45.459 45.100 -0.050 0.000 0.629 166 G HN 2.220 nan 8.290 nan 0.000 0.517 167 G N -1.152 107.592 108.800 -0.093 0.000 2.218 167 G HA2 0.254 4.215 3.960 0.001 0.000 0.216 167 G HA3 0.254 4.215 3.960 0.001 0.000 0.216 167 G C 1.515 176.317 174.900 -0.163 0.000 0.994 167 G CA 0.979 46.014 45.100 -0.109 0.000 0.637 167 G HN 2.042 nan 8.290 nan 0.000 0.505 168 G N -0.773 107.938 108.800 -0.148 0.000 2.516 168 G HA2 0.581 4.541 3.960 0.001 0.000 0.276 168 G HA3 0.581 4.541 3.960 0.001 0.000 0.276 168 G C -0.512 174.179 174.900 -0.347 0.000 1.390 168 G CA -0.156 44.872 45.100 -0.120 0.000 1.050 168 G HN 0.567 nan 8.290 nan 0.000 0.519 169 H N -2.174 116.899 119.070 0.005 0.000 2.851 169 H HA 0.516 5.073 4.556 0.001 0.000 0.372 169 H C -1.018 174.326 175.328 0.026 0.000 1.158 169 H CA -0.640 55.413 56.048 0.007 0.000 1.159 169 H CB 2.232 32.007 29.762 0.022 0.000 1.757 169 H HN 0.427 nan 8.280 nan 0.000 0.546 170 L N 3.240 124.553 121.223 0.151 0.000 2.313 170 L HA 0.461 4.801 4.340 0.001 0.000 0.283 170 L C -1.340 175.649 176.870 0.199 0.000 1.013 170 L CA -0.536 54.401 54.840 0.161 0.000 0.816 170 L CB 0.620 42.778 42.059 0.164 0.000 1.236 170 L HN 0.494 nan 8.230 nan 0.000 0.419 171 I N 4.141 124.810 120.570 0.166 0.000 2.498 171 I HA 0.472 4.643 4.170 0.001 0.000 0.301 171 I C 0.094 176.252 176.117 0.069 0.000 0.984 171 I CA -0.477 60.901 61.300 0.129 0.000 1.204 171 I CB 1.141 39.187 38.000 0.076 0.000 1.362 171 I HN 0.837 nan 8.210 nan 0.000 0.471 172 C N 3.599 122.890 119.300 -0.016 0.000 2.994 172 C HA 0.628 5.088 4.460 0.001 0.000 0.304 172 C C -0.370 174.538 174.990 -0.137 0.000 1.273 172 C CA -0.920 57.963 59.018 -0.226 0.000 1.537 172 C CB 1.902 29.182 27.740 -0.768 0.000 2.001 172 C HN 0.887 nan 8.230 nan 0.000 0.471 173 N N 0.992 119.609 118.700 -0.138 0.000 2.362 173 N HA 0.651 5.392 4.740 0.001 0.000 0.298 173 N C -1.876 173.578 175.510 -0.093 0.000 1.048 173 N CA -0.264 52.736 53.050 -0.083 0.000 0.858 173 N CB 1.342 39.801 38.487 -0.048 0.000 1.218 173 N HN 0.703 nan 8.380 nan 0.000 0.488 174 L N 2.854 124.031 121.223 -0.078 0.000 2.333 174 L HA 0.460 4.801 4.340 0.001 0.000 0.280 174 L C -0.115 176.730 176.870 -0.041 0.000 1.004 174 L CA -0.337 54.461 54.840 -0.070 0.000 0.820 174 L CB 1.599 43.597 42.059 -0.101 0.000 1.247 174 L HN 0.422 nan 8.230 nan 0.000 0.416 175 K N 2.376 122.756 120.400 -0.033 0.000 2.450 175 K HA 0.670 4.991 4.320 0.001 0.000 0.257 175 K C -0.957 175.598 176.600 -0.075 0.000 0.953 175 K CA -0.408 55.857 56.287 -0.037 0.000 0.844 175 K CB 1.811 34.299 32.500 -0.020 0.000 1.103 175 K HN 0.512 nan 8.250 nan 0.000 0.429 176 S N 1.015 116.621 115.700 -0.157 0.000 2.536 176 S HA 0.515 4.985 4.470 0.001 0.000 0.298 176 S C -0.578 173.674 174.600 -0.580 0.000 1.083 176 S CA -0.701 57.302 58.200 -0.328 0.000 0.995 176 S CB 1.972 64.933 63.200 -0.397 0.000 1.058 176 S HN 0.423 nan 8.310 nan 0.000 0.488 177 T N 2.709 116.902 114.554 -0.602 0.000 2.848 177 T HA 0.550 4.901 4.350 0.001 0.000 0.285 177 T C -1.619 172.728 174.700 -0.588 0.000 0.995 177 T CA -0.351 61.419 62.100 -0.550 0.000 0.970 177 T CB 0.443 69.167 68.868 -0.239 0.000 0.976 177 T HN 0.435 nan 8.240 nan 0.000 0.441 178 Y N 1.880 122.127 120.300 -0.088 0.000 2.341 178 Y HA 0.661 5.212 4.550 0.001 0.000 0.338 178 Y C 0.579 176.510 175.900 0.052 0.000 0.965 178 Y CA -1.229 56.870 58.100 -0.002 0.000 1.108 178 Y CB 1.436 39.773 38.460 -0.204 0.000 1.180 178 Y HN 0.337 nan 8.280 nan 0.000 0.458 179 R N 1.157 121.901 120.500 0.406 0.000 2.575 179 R HA 0.543 4.883 4.340 0.001 0.000 0.293 179 R C -0.805 175.702 176.300 0.344 0.000 0.983 179 R CA -0.855 55.450 56.100 0.342 0.000 0.887 179 R CB 2.402 32.802 30.300 0.166 0.000 1.184 179 R HN 0.629 nan 8.270 nan 0.000 0.445 180 S N 1.017 116.841 115.700 0.205 0.000 2.562 180 S HA 0.163 4.634 4.470 0.001 0.000 0.275 180 S C 0.619 175.199 174.600 -0.035 0.000 1.281 180 S CA -0.488 57.660 58.200 -0.088 0.000 1.045 180 S CB 0.822 63.752 63.200 -0.450 0.000 0.962 180 S HN 0.571 nan 8.310 nan 0.000 0.503 181 K N 1.852 122.217 120.400 -0.057 0.000 2.444 181 K HA 0.113 4.433 4.320 0.001 0.000 0.193 181 K C 0.432 176.992 176.600 -0.068 0.000 1.024 181 K CA 0.172 56.429 56.287 -0.050 0.000 1.077 181 K CB 0.150 32.621 32.500 -0.048 0.000 0.833 181 K HN 0.413 nan 8.250 nan 0.000 0.517 182 K N 2.348 122.682 120.400 -0.109 0.000 2.276 182 K HA 0.149 4.470 4.320 0.001 0.000 0.283 182 K C -2.570 173.985 176.600 -0.074 0.000 1.044 182 K CA -2.203 54.026 56.287 -0.097 0.000 0.944 182 K CB 0.717 33.134 32.500 -0.139 0.000 1.012 182 K HN -0.267 nan 8.250 nan 0.000 0.472 183 P HA -0.123 nan 4.420 nan 0.000 0.263 183 P C -0.275 177.001 177.300 -0.039 0.000 1.175 183 P CA 0.295 63.374 63.100 -0.035 0.000 0.761 183 P CB 0.739 32.423 31.700 -0.026 0.000 0.794 184 A N 5.543 128.347 122.820 -0.026 0.000 1.978 184 A HA -0.219 4.101 4.320 0.001 0.000 0.220 184 A C 1.812 179.384 177.584 -0.021 0.000 1.170 184 A CA 1.455 53.480 52.037 -0.021 0.000 0.636 184 A CB -0.846 18.152 19.000 -0.003 0.000 0.810 184 A HN 0.627 nan 8.150 nan 0.000 0.448 185 K N -0.345 120.044 120.400 -0.018 0.000 2.362 185 K HA -0.080 4.240 4.320 0.001 0.000 0.200 185 K C 0.301 176.889 176.600 -0.021 0.000 1.046 185 K CA 1.260 57.538 56.287 -0.015 0.000 0.952 185 K CB -0.405 32.088 32.500 -0.011 0.000 0.753 185 K HN 0.443 nan 8.250 nan 0.000 0.466 186 N N 0.794 119.475 118.700 -0.032 0.000 2.280 186 N HA 0.139 4.879 4.740 0.001 0.000 0.192 186 N C 0.032 175.507 175.510 -0.059 0.000 1.109 186 N CA 0.159 53.186 53.050 -0.039 0.000 0.855 186 N CB 0.425 38.888 38.487 -0.040 0.000 0.974 186 N HN 0.166 nan 8.380 nan 0.000 0.482 187 L N 0.506 121.691 121.223 -0.065 0.000 2.334 187 L HA 0.396 4.737 4.340 0.001 0.000 0.276 187 L C 0.438 177.281 176.870 -0.046 0.000 1.014 187 L CA -0.594 54.191 54.840 -0.092 0.000 0.815 187 L CB 2.036 44.015 42.059 -0.132 0.000 1.268 187 L HN -0.295 nan 8.230 nan 0.000 0.428 188 K N 2.925 123.297 120.400 -0.046 0.000 2.473 188 K HA 0.386 4.706 4.320 0.001 0.000 0.246 188 K C -1.290 175.323 176.600 0.021 0.000 1.011 188 K CA -0.454 55.827 56.287 -0.010 0.000 0.984 188 K CB 1.492 33.982 32.500 -0.017 0.000 1.250 188 K HN 0.324 nan 8.250 nan 0.000 0.454 189 V N 6.651 126.602 119.914 0.062 0.000 2.498 189 V HA 0.221 4.342 4.120 0.001 0.000 0.279 189 V C -1.526 174.605 176.094 0.060 0.000 1.048 189 V CA -1.314 61.050 62.300 0.107 0.000 0.967 189 V CB 0.964 32.854 31.823 0.111 0.000 0.988 189 V HN 0.673 nan 8.190 nan 0.000 0.473 190 P HA 0.306 nan 4.420 nan 0.000 0.279 190 P C 0.072 177.452 177.300 0.132 0.000 1.282 190 P CA -0.118 63.033 63.100 0.085 0.000 0.788 190 P CB 0.924 32.650 31.700 0.044 0.000 1.139 191 G N -0.930 107.990 108.800 0.199 0.000 2.537 191 G HA2 0.398 4.358 3.960 0.001 0.000 0.297 191 G HA3 0.398 4.358 3.960 0.001 0.000 0.297 191 G C -0.490 174.601 174.900 0.320 0.000 1.310 191 G CA -0.736 44.482 45.100 0.198 0.000 1.027 191 G HN 0.341 nan 8.290 nan 0.000 0.505 192 V N 0.842 120.886 119.914 0.216 0.000 2.557 192 V HA 0.275 4.396 4.120 0.001 0.000 0.301 192 V C 0.011 176.228 176.094 0.205 0.000 1.026 192 V CA 0.796 63.180 62.300 0.140 0.000 1.137 192 V CB -1.427 30.425 31.823 0.047 0.000 0.917 192 V HN 0.711 nan 8.190 nan 0.000 0.484 193 Y N 3.708 123.847 120.300 -0.267 0.000 2.829 193 Y HA 0.820 5.371 4.550 0.001 0.000 0.322 193 Y C -1.645 173.796 175.900 -0.764 0.000 1.357 193 Y CA -1.861 56.031 58.100 -0.346 0.000 1.081 193 Y CB 1.591 39.968 38.460 -0.137 0.000 1.339 193 Y HN 0.370 nan 8.280 nan 0.000 0.469 194 Y N -0.010 120.339 120.300 0.082 0.000 2.477 194 Y HA 0.676 5.227 4.550 0.001 0.000 0.347 194 Y C -1.097 174.786 175.900 -0.028 0.000 0.981 194 Y CA -1.427 56.651 58.100 -0.037 0.000 1.033 194 Y CB 2.463 40.939 38.460 0.026 0.000 1.245 194 Y HN 0.508 nan 8.280 nan 0.000 0.455 195 V N 3.105 123.033 119.914 0.022 0.000 2.444 195 V HA 0.324 4.444 4.120 0.001 0.000 0.294 195 V C -0.983 175.104 176.094 -0.011 0.000 1.022 195 V CA -0.933 61.356 62.300 -0.018 0.000 0.850 195 V CB 1.524 33.288 31.823 -0.099 0.000 0.992 195 V HN 0.687 nan 8.190 nan 0.000 0.426 196 D N 4.725 125.122 120.400 -0.006 0.000 2.198 196 D HA 0.561 5.201 4.640 0.001 0.000 0.245 196 D C -0.062 176.214 176.300 -0.040 0.000 1.079 196 D CA -0.257 53.735 54.000 -0.013 0.000 0.854 196 D CB 1.774 42.576 40.800 0.003 0.000 1.148 196 D HN 0.410 nan 8.370 nan 0.000 0.456 197 R N 1.246 121.718 120.500 -0.046 0.000 2.744 197 R HA 0.548 4.888 4.340 0.001 0.000 0.279 197 R C -0.195 176.092 176.300 -0.020 0.000 0.977 197 R CA -0.893 55.170 56.100 -0.060 0.000 0.906 197 R CB 2.850 33.080 30.300 -0.117 0.000 1.197 197 R HN 0.188 nan 8.270 nan 0.000 0.463 198 R N 3.203 123.702 120.500 -0.002 0.000 2.468 198 R HA 0.308 4.648 4.340 0.001 0.000 0.302 198 R C -1.497 174.834 176.300 0.052 0.000 1.041 198 R CA -0.490 55.635 56.100 0.040 0.000 0.899 198 R CB 0.983 31.318 30.300 0.058 0.000 1.167 198 R HN 0.561 nan 8.270 nan 0.000 0.483 199 L N 4.057 125.317 121.223 0.062 0.000 2.264 199 L HA 0.458 4.798 4.340 0.001 0.000 0.289 199 L C -0.849 176.105 176.870 0.140 0.000 1.044 199 L CA -0.171 54.715 54.840 0.078 0.000 0.807 199 L CB 1.131 43.219 42.059 0.050 0.000 1.192 199 L HN 0.655 nan 8.230 nan 0.000 0.425 200 E N 4.484 124.763 120.200 0.131 0.000 2.248 200 E HA 0.347 4.697 4.350 0.001 0.000 0.267 200 E C -1.191 175.460 176.600 0.086 0.000 0.877 200 E CA -0.923 55.544 56.400 0.113 0.000 0.759 200 E CB 2.358 32.111 29.700 0.088 0.000 1.182 200 E HN 0.460 nan 8.360 nan 0.000 0.418 201 R N 3.609 124.145 120.500 0.060 0.000 2.298 201 R HA 0.155 4.496 4.340 0.001 0.000 0.310 201 R C 0.508 176.796 176.300 -0.020 0.000 1.068 201 R CA -0.111 55.991 56.100 0.004 0.000 0.957 201 R CB 0.375 30.667 30.300 -0.014 0.000 1.003 201 R HN 0.552 nan 8.270 nan 0.000 0.454 202 I N 2.726 123.272 120.570 -0.041 0.000 2.927 202 I HA 0.115 4.286 4.170 0.001 0.000 0.268 202 I C 0.316 176.404 176.117 -0.049 0.000 1.153 202 I CA 1.054 62.331 61.300 -0.040 0.000 1.459 202 I CB -0.403 37.578 38.000 -0.031 0.000 1.149 202 I HN 0.576 nan 8.210 nan 0.000 0.443 203 K N 1.111 121.464 120.400 -0.079 0.000 2.532 203 K HA 0.463 4.784 4.320 0.001 0.000 0.265 203 K C -0.911 175.614 176.600 -0.126 0.000 0.948 203 K CA -0.574 55.677 56.287 -0.060 0.000 0.842 203 K CB 3.236 35.744 32.500 0.012 0.000 1.392 203 K HN 0.074 nan 8.250 nan 0.000 0.436 204 E N 0.321 120.476 120.200 -0.076 0.000 2.390 204 E HA 0.802 5.152 4.350 0.001 0.000 0.277 204 E C -1.658 174.944 176.600 0.003 0.000 0.939 204 E CA -1.263 55.072 56.400 -0.107 0.000 0.769 204 E CB 2.213 31.809 29.700 -0.172 0.000 1.251 204 E HN 0.562 nan 8.360 nan 0.000 0.450 205 A N 1.738 124.583 122.820 0.042 0.000 2.587 205 A HA 0.573 4.893 4.320 0.001 0.000 0.293 205 A C -1.072 176.517 177.584 0.008 0.000 1.087 205 A CA -0.545 51.515 52.037 0.038 0.000 0.692 205 A CB 0.996 20.035 19.000 0.065 0.000 1.291 205 A HN 0.763 nan 8.150 nan 0.000 0.407 206 D N 1.133 121.526 120.400 -0.012 0.000 2.737 206 D HA -0.138 4.503 4.640 0.001 0.000 0.238 206 D C -0.355 175.926 176.300 -0.032 0.000 1.157 206 D CA 1.687 55.677 54.000 -0.018 0.000 0.694 206 D CB -1.071 39.726 40.800 -0.006 0.000 1.021 206 D HN 0.834 nan 8.370 nan 0.000 0.420 207 K N -0.111 120.261 120.400 -0.047 0.000 3.148 207 K HA -0.271 4.050 4.320 0.001 0.000 0.267 207 K C 0.336 176.883 176.600 -0.088 0.000 0.996 207 K CA 1.107 57.354 56.287 -0.065 0.000 0.737 207 K CB -1.164 31.299 32.500 -0.061 0.000 1.308 207 K HN 0.617 nan 8.250 nan 0.000 0.470 208 E N -2.819 117.314 120.200 -0.113 0.000 3.286 208 E HA -0.273 4.078 4.350 0.001 0.000 0.292 208 E C 0.823 177.316 176.600 -0.178 0.000 0.928 208 E CA 1.295 57.578 56.400 -0.195 0.000 0.982 208 E CB -1.584 28.022 29.700 -0.158 0.000 1.500 208 E HN 0.771 nan 8.360 nan 0.000 0.441 209 T N -2.511 111.996 114.554 -0.079 0.000 3.088 209 T HA 0.005 4.355 4.350 0.001 0.000 0.259 209 T C 0.203 174.920 174.700 0.028 0.000 1.122 209 T CA 0.451 62.545 62.100 -0.010 0.000 1.095 209 T CB 0.022 68.905 68.868 0.024 0.000 0.930 209 T HN 0.309 nan 8.240 nan 0.000 0.508 210 Y N 0.912 121.111 120.300 -0.167 0.000 2.361 210 Y HA 0.604 5.155 4.550 0.001 0.000 0.337 210 Y C -1.609 174.110 175.900 -0.302 0.000 0.965 210 Y CA -1.782 56.205 58.100 -0.189 0.000 1.091 210 Y CB 1.915 40.301 38.460 -0.124 0.000 1.182 210 Y HN -0.065 nan 8.280 nan 0.000 0.450 211 V N 6.102 125.341 119.914 -1.124 0.000 2.686 211 V HA 0.332 4.452 4.120 0.001 0.000 0.306 211 V C -0.978 174.563 176.094 -0.921 0.000 1.065 211 V CA -1.039 60.678 62.300 -0.972 0.000 0.894 211 V CB 1.931 33.032 31.823 -1.202 0.000 1.004 211 V HN 0.764 nan 8.190 nan 0.000 0.424 212 E N 3.697 123.533 120.200 -0.607 0.000 2.151 212 E HA 0.549 4.899 4.350 0.001 0.000 0.275 212 E C -1.064 175.409 176.600 -0.213 0.000 0.936 212 E CA -0.500 55.686 56.400 -0.357 0.000 0.777 212 E CB 1.472 31.060 29.700 -0.187 0.000 1.108 212 E HN 0.704 nan 8.360 nan 0.000 0.401 213 Q N 2.498 122.206 119.800 -0.154 0.000 2.377 213 Q HA 0.310 4.651 4.340 0.001 0.000 0.271 213 Q C -1.016 174.990 176.000 0.011 0.000 1.077 213 Q CA -0.879 54.894 55.803 -0.051 0.000 0.820 213 Q CB 2.345 31.061 28.738 -0.037 0.000 1.347 213 Q HN 0.530 nan 8.270 nan 0.000 0.444 214 H N 1.266 120.306 119.070 -0.049 0.000 2.622 214 H HA 0.452 5.008 4.556 0.001 0.000 0.363 214 H C -1.531 173.775 175.328 -0.036 0.000 1.151 214 H CA -0.345 55.672 56.048 -0.050 0.000 1.184 214 H CB 2.179 31.917 29.762 -0.040 0.000 1.643 214 H HN 0.771 nan 8.280 nan 0.000 0.531 215 E N 3.405 123.294 120.200 -0.517 0.000 2.314 215 E HA 0.393 4.744 4.350 0.001 0.000 0.272 215 E C -1.781 174.615 176.600 -0.340 0.000 0.884 215 E CA -0.835 55.404 56.400 -0.269 0.000 0.753 215 E CB 2.943 32.525 29.700 -0.197 0.000 1.213 215 E HN 0.288 nan 8.360 nan 0.000 0.432 216 V N 2.506 122.368 119.914 -0.086 0.000 2.555 216 V HA 0.909 5.029 4.120 0.001 0.000 0.302 216 V C -1.384 174.683 176.094 -0.045 0.000 1.038 216 V CA -0.115 62.165 62.300 -0.032 0.000 0.887 216 V CB 1.338 33.204 31.823 0.072 0.000 0.991 216 V HN 0.762 nan 8.190 nan 0.000 0.434 217 A N 5.754 128.544 122.820 -0.050 0.000 2.408 217 A HA 0.828 5.149 4.320 0.001 0.000 0.295 217 A C -1.578 175.970 177.584 -0.060 0.000 1.040 217 A CA -0.458 51.534 52.037 -0.075 0.000 0.707 217 A CB 1.964 20.887 19.000 -0.127 0.000 1.235 217 A HN 1.061 nan 8.150 nan 0.000 0.418 218 V N 1.708 121.585 119.914 -0.061 0.000 2.577 218 V HA 0.711 4.832 4.120 0.001 0.000 0.303 218 V C 0.492 176.541 176.094 -0.075 0.000 1.042 218 V CA -0.356 61.909 62.300 -0.058 0.000 0.872 218 V CB 1.542 33.354 31.823 -0.018 0.000 0.998 218 V HN 1.377 nan 8.190 nan 0.000 0.423 219 A N 5.605 128.336 122.820 -0.148 0.000 2.316 219 A HA 0.949 5.269 4.320 0.001 0.000 0.284 219 A C 0.098 177.655 177.584 -0.044 0.000 1.115 219 A CA -0.462 51.510 52.037 -0.108 0.000 0.812 219 A CB 0.675 19.458 19.000 -0.361 0.000 1.064 219 A HN 1.039 nan 8.150 nan 0.000 0.489 220 R N 0.587 121.126 120.500 0.065 0.000 2.680 220 R HA 0.565 4.905 4.340 0.001 0.000 0.269 220 R C -1.850 174.561 176.300 0.184 0.000 1.026 220 R CA -0.780 55.361 56.100 0.069 0.000 0.889 220 R CB 0.604 30.968 30.300 0.106 0.000 1.241 220 R HN 0.482 nan 8.270 nan 0.000 0.463 221 Y N 0.394 120.828 120.300 0.222 0.000 2.298 221 Y HA 0.267 4.818 4.550 0.001 0.000 0.329 221 Y C 0.799 176.844 175.900 0.241 0.000 1.293 221 Y CA -1.281 56.986 58.100 0.279 0.000 1.388 221 Y CB 0.810 39.368 38.460 0.164 0.000 1.309 221 Y HN 0.682 nan 8.280 nan 0.000 0.544 222 C N 3.182 122.746 119.300 0.440 0.000 2.651 222 C HA 0.075 4.535 4.460 0.001 0.000 0.410 222 C C 1.095 176.159 174.990 0.123 0.000 1.372 222 C CA -0.457 58.641 59.018 0.133 0.000 1.707 222 C CB -1.692 26.080 27.740 0.053 0.000 2.501 222 C HN 0.934 nan 8.230 nan 0.000 0.598 223 D N 4.342 124.785 120.400 0.072 0.000 2.339 223 D HA 0.055 4.696 4.640 0.001 0.000 0.217 223 D C 0.498 176.815 176.300 0.029 0.000 1.050 223 D CA -0.040 53.998 54.000 0.062 0.000 0.856 223 D CB -0.383 40.453 40.800 0.060 0.000 0.922 223 D HN 0.647 nan 8.370 nan 0.000 0.518 224 L N 1.460 122.688 121.223 0.009 0.000 2.506 224 L HA 0.168 4.508 4.340 0.001 0.000 0.281 224 L C -1.469 175.405 176.870 0.005 0.000 1.228 224 L CA -1.361 53.478 54.840 -0.001 0.000 0.850 224 L CB -0.257 41.792 42.059 -0.017 0.000 1.110 224 L HN 0.014 nan 8.230 nan 0.000 0.496 225 P HA 0.085 nan 4.420 nan 0.000 0.270 225 P C -1.021 176.280 177.300 0.001 0.000 1.223 225 P CA -0.300 62.802 63.100 0.003 0.000 0.785 225 P CB 0.773 32.474 31.700 0.002 0.000 0.923 226 S N 1.385 117.085 115.700 0.001 0.000 2.500 226 S HA 0.246 4.716 4.470 0.001 0.000 0.301 226 S C 0.866 175.465 174.600 -0.002 0.000 1.092 226 S CA -0.763 57.437 58.200 -0.001 0.000 1.030 226 S CB 1.778 64.977 63.200 -0.002 0.000 1.031 226 S HN 0.315 nan 8.310 nan 0.000 0.483 227 K N 1.216 121.615 120.400 -0.002 0.000 2.365 227 K HA 0.228 4.549 4.320 0.001 0.000 0.197 227 K C 0.520 177.118 176.600 -0.003 0.000 1.042 227 K CA 0.488 56.773 56.287 -0.002 0.000 0.987 227 K CB -0.135 32.363 32.500 -0.003 0.000 0.779 227 K HN 0.537 nan 8.250 nan 0.000 0.484 228 L N 0.000 121.221 121.223 -0.003 0.000 2.949 228 L HA 0.000 4.340 4.340 0.001 0.000 0.249 228 L CA 0.000 54.837 54.840 -0.004 0.000 0.813 228 L CB 0.000 42.056 42.059 -0.005 0.000 0.961 228 L HN 0.000 nan 8.230 nan 0.000 0.502