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 1yzw_1_D DATA FIRST_RESID 4 DATA SEQUENCE GLLKESMRIK MYMEGTVNGH YFKCEGEGDG NPFAGTQSMR IHVTEGAPLP DATA SEQUENCE FAFDILAPCC XXXSRTFVHH TAEIPDFFKQ SFPEGFTWER TTTYEDGGIL DATA SEQUENCE TAHQDTSLEG NCLIYKVKVH GTNFPADGPV MKNKSGGWEP STEVVYPENG DATA SEQUENCE VLCGRNVMAL KVGDRHLICH HYTSYRSKKA VRALTMPGFH FTDIRLQMLR DATA SEQUENCE KKKDEYFELY EASVARYSDL PEK 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 4 G HA2 0.000 nan 3.960 nan 0.000 0.244 4 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 4 G C 0.000 174.922 174.900 0.036 0.000 0.946 4 G CA 0.000 45.115 45.100 0.024 0.000 0.502 5 L N 0.280 121.530 121.223 0.045 0.000 2.044 5 L HA 0.452 4.793 4.340 0.001 0.000 0.205 5 L C 1.125 177.994 176.870 -0.002 0.000 1.075 5 L CA 1.650 56.508 54.840 0.031 0.000 0.747 5 L CB -0.119 41.970 42.059 0.050 0.000 0.903 5 L HN 0.262 nan 8.230 nan 0.000 0.435 6 L N 0.618 121.856 121.223 0.025 0.000 2.295 6 L HA 0.321 4.662 4.340 0.001 0.000 0.285 6 L C -0.026 176.958 176.870 0.189 0.000 1.035 6 L CA -0.349 54.493 54.840 0.003 0.000 0.806 6 L CB 1.158 43.155 42.059 -0.103 0.000 1.214 6 L HN 0.032 nan 8.230 nan 0.000 0.426 7 K N 1.413 121.899 120.400 0.144 0.000 2.280 7 K HA 0.240 4.560 4.320 0.001 0.000 0.234 7 K C 0.509 177.261 176.600 0.253 0.000 1.028 7 K CA -0.795 55.595 56.287 0.171 0.000 0.882 7 K CB 1.997 34.546 32.500 0.081 0.000 1.194 7 K HN 0.485 nan 8.250 nan 0.000 0.458 8 E N 0.412 120.725 120.200 0.189 0.000 2.204 8 E HA -0.118 4.233 4.350 0.001 0.000 0.195 8 E C -0.173 176.537 176.600 0.184 0.000 0.990 8 E CA 0.805 57.330 56.400 0.208 0.000 0.821 8 E CB 0.296 30.060 29.700 0.106 0.000 0.750 8 E HN 0.334 nan 8.360 nan 0.000 0.477 9 S N -0.040 115.743 115.700 0.139 0.000 2.605 9 S HA 0.472 4.943 4.470 0.001 0.000 0.308 9 S C -0.820 173.850 174.600 0.117 0.000 1.113 9 S CA -0.929 57.348 58.200 0.128 0.000 1.049 9 S CB 0.859 64.113 63.200 0.090 0.000 1.001 9 S HN 0.068 nan 8.310 nan 0.000 0.480 10 M N 3.934 123.628 119.600 0.157 0.000 2.464 10 M HA 0.511 4.992 4.480 0.001 0.000 0.308 10 M C -0.223 176.149 176.300 0.120 0.000 1.127 10 M CA -0.447 54.935 55.300 0.136 0.000 0.913 10 M CB 2.074 34.781 32.600 0.178 0.000 1.689 10 M HN 0.618 nan 8.290 nan 0.000 0.445 11 R N 1.650 122.187 120.500 0.061 0.000 2.532 11 R HA 0.842 5.183 4.340 0.001 0.000 0.272 11 R C -0.665 175.628 176.300 -0.012 0.000 1.032 11 R CA -0.567 55.543 56.100 0.017 0.000 1.089 11 R CB 1.234 31.536 30.300 0.003 0.000 1.098 11 R HN 0.599 nan 8.270 nan 0.000 0.526 12 I N 1.198 121.717 120.570 -0.084 0.000 2.569 12 I HA 0.336 4.507 4.170 0.001 0.000 0.290 12 I C -0.659 175.331 176.117 -0.212 0.000 1.088 12 I CA -0.783 60.388 61.300 -0.214 0.000 1.047 12 I CB 2.228 40.049 38.000 -0.298 0.000 1.237 12 I HN 0.326 nan 8.210 nan 0.000 0.421 13 K N 6.750 127.001 120.400 -0.248 0.000 2.376 13 K HA 0.629 4.950 4.320 0.001 0.000 0.257 13 K C -1.046 175.380 176.600 -0.290 0.000 0.939 13 K CA -0.621 55.521 56.287 -0.241 0.000 0.809 13 K CB 2.737 35.154 32.500 -0.138 0.000 1.121 13 K HN 0.546 nan 8.250 nan 0.000 0.425 14 M N 3.638 123.055 119.600 -0.305 0.000 2.383 14 M HA 0.395 4.876 4.480 0.001 0.000 0.325 14 M C -1.778 174.336 176.300 -0.311 0.000 1.092 14 M CA -0.744 54.490 55.300 -0.111 0.000 0.961 14 M CB 1.114 33.779 32.600 0.108 0.000 1.672 14 M HN 0.582 nan 8.290 nan 0.000 0.438 15 Y N 4.689 125.058 120.300 0.116 0.000 2.326 15 Y HA 0.524 5.075 4.550 0.001 0.000 0.331 15 Y C -0.347 175.595 175.900 0.071 0.000 0.962 15 Y CA -0.616 57.535 58.100 0.085 0.000 1.167 15 Y CB 1.761 40.255 38.460 0.056 0.000 1.148 15 Y HN 0.672 nan 8.280 nan 0.000 0.463 16 M N 3.865 123.577 119.600 0.187 0.000 2.393 16 M HA 0.530 5.011 4.480 0.001 0.000 0.316 16 M C -1.522 174.777 176.300 -0.002 0.000 1.087 16 M CA -0.337 55.030 55.300 0.113 0.000 0.937 16 M CB 2.157 34.874 32.600 0.196 0.000 1.668 16 M HN 0.812 nan 8.290 nan 0.000 0.438 17 E N 3.282 123.386 120.200 -0.160 0.000 2.340 17 E HA 0.827 5.178 4.350 0.001 0.000 0.273 17 E C -1.375 174.847 176.600 -0.631 0.000 0.891 17 E CA -0.765 55.391 56.400 -0.407 0.000 0.757 17 E CB 2.539 32.125 29.700 -0.190 0.000 1.231 17 E HN 0.961 nan 8.360 nan 0.000 0.439 18 G N 0.748 108.841 108.800 -1.179 0.000 2.451 18 G HA2 0.441 4.402 3.960 0.001 0.000 0.292 18 G HA3 0.441 4.402 3.960 0.001 0.000 0.292 18 G C -1.290 173.168 174.900 -0.738 0.000 1.427 18 G CA -0.220 44.343 45.100 -0.895 0.000 0.792 18 G HN 0.560 nan 8.290 nan 0.000 0.498 19 T N -2.314 112.191 114.554 -0.083 0.000 2.928 19 T HA 0.683 5.033 4.350 0.001 0.000 0.296 19 T C -1.116 173.638 174.700 0.090 0.000 1.000 19 T CA -0.712 61.472 62.100 0.139 0.000 0.989 19 T CB 1.732 70.703 68.868 0.172 0.000 1.005 19 T HN 0.966 nan 8.240 nan 0.000 0.442 20 V N 3.713 123.679 119.914 0.087 0.000 2.444 20 V HA 0.438 4.559 4.120 0.001 0.000 0.294 20 V C 0.081 176.097 176.094 -0.131 0.000 1.022 20 V CA -0.975 61.173 62.300 -0.253 0.000 0.850 20 V CB 1.089 32.323 31.823 -0.982 0.000 0.992 20 V HN 1.068 nan 8.190 nan 0.000 0.426 21 N N 3.893 122.548 118.700 -0.076 0.000 2.710 21 N HA -0.225 4.515 4.740 0.001 0.000 0.249 21 N C 1.203 176.764 175.510 0.085 0.000 1.059 21 N CA 1.826 54.891 53.050 0.025 0.000 0.720 21 N CB -1.035 37.474 38.487 0.036 0.000 0.983 21 N HN 1.507 nan 8.380 nan 0.000 0.544 22 G N -1.706 107.148 108.800 0.090 0.000 2.179 22 G HA2 -0.379 3.581 3.960 0.001 0.000 0.260 22 G HA3 -0.379 3.581 3.960 0.001 0.000 0.260 22 G C -0.105 174.925 174.900 0.217 0.000 0.977 22 G CA 0.623 45.808 45.100 0.142 0.000 0.641 22 G HN 0.868 nan 8.290 nan 0.000 0.533 23 H N -0.173 119.007 119.070 0.184 0.000 2.782 23 H HA 0.549 5.106 4.556 0.002 0.000 0.285 23 H C 0.073 175.633 175.328 0.387 0.000 1.093 23 H CA -0.755 55.460 56.048 0.279 0.000 1.410 23 H CB 0.012 29.973 29.762 0.331 0.000 1.439 23 H HN 0.295 nan 8.280 nan 0.000 0.469 24 Y N 6.966 127.161 120.300 -0.176 0.000 2.346 24 Y HA 0.324 4.874 4.550 0.001 0.000 0.330 24 Y C -1.180 174.706 175.900 -0.023 0.000 1.178 24 Y CA -0.430 57.618 58.100 -0.087 0.000 1.331 24 Y CB 0.209 38.604 38.460 -0.109 0.000 1.253 24 Y HN 0.602 nan 8.280 nan 0.000 0.529 25 F N 2.603 122.070 119.950 -0.805 0.000 2.668 25 F HA 0.704 5.232 4.527 0.001 0.000 0.309 25 F C -1.939 173.506 175.800 -0.592 0.000 1.117 25 F CA -1.428 56.280 58.000 -0.487 0.000 0.951 25 F CB 1.543 40.519 39.000 -0.040 0.000 1.323 25 F HN 0.293 nan 8.300 nan 0.000 0.451 26 K N 1.916 122.228 120.400 -0.147 0.000 2.422 26 K HA 0.765 5.085 4.320 0.001 0.000 0.251 26 K C -1.885 174.804 176.600 0.149 0.000 0.933 26 K CA -0.684 55.559 56.287 -0.073 0.000 0.798 26 K CB 2.287 34.769 32.500 -0.031 0.000 1.238 26 K HN 0.892 nan 8.250 nan 0.000 0.428 27 C N 1.477 120.891 119.300 0.190 0.000 2.712 27 C HA 0.485 4.946 4.460 0.001 0.000 0.308 27 C C -0.760 174.320 174.990 0.150 0.000 1.201 27 C CA -0.911 58.231 59.018 0.207 0.000 1.554 27 C CB 1.447 29.395 27.740 0.346 0.000 2.117 27 C HN 0.779 nan 8.230 nan 0.000 0.480 28 E N 0.294 120.562 120.200 0.114 0.000 2.248 28 E HA 0.619 4.969 4.350 0.001 0.000 0.267 28 E C -0.403 176.223 176.600 0.044 0.000 0.877 28 E CA -0.225 56.191 56.400 0.026 0.000 0.759 28 E CB 2.441 32.152 29.700 0.019 0.000 1.182 28 E HN 0.876 nan 8.360 nan 0.000 0.418 29 G N 1.731 110.505 108.800 -0.045 0.000 2.482 29 G HA2 0.555 4.516 3.960 0.001 0.000 0.317 29 G HA3 0.555 4.516 3.960 0.001 0.000 0.317 29 G C -1.133 173.723 174.900 -0.073 0.000 1.241 29 G CA -0.640 44.461 45.100 0.001 0.000 0.967 29 G HN 0.473 nan 8.290 nan 0.000 0.482 30 E N 0.033 120.217 120.200 -0.026 0.000 2.292 30 E HA 0.781 5.131 4.350 0.001 0.000 0.272 30 E C -0.019 176.562 176.600 -0.030 0.000 0.881 30 E CA -0.827 55.544 56.400 -0.049 0.000 0.754 30 E CB 1.897 31.580 29.700 -0.029 0.000 1.201 30 E HN 0.877 nan 8.360 nan 0.000 0.425 31 G N 1.246 110.009 108.800 -0.061 0.000 2.782 31 G HA2 0.693 4.654 3.960 0.001 0.000 0.304 31 G HA3 0.693 4.654 3.960 0.001 0.000 0.304 31 G C -1.577 173.277 174.900 -0.077 0.000 1.315 31 G CA -0.269 44.791 45.100 -0.067 0.000 0.791 31 G HN 0.866 nan 8.290 nan 0.000 0.519 32 D N -2.631 117.705 120.400 -0.107 0.000 2.622 32 D HA 0.690 5.330 4.640 0.001 0.000 0.255 32 D C -0.125 176.069 176.300 -0.175 0.000 1.246 32 D CA -0.081 53.870 54.000 -0.081 0.000 0.795 32 D CB 1.394 42.189 40.800 -0.008 0.000 1.369 32 D HN 1.222 nan 8.370 nan 0.000 0.425 33 G N -0.565 108.200 108.800 -0.058 0.000 2.495 33 G HA2 0.408 4.368 3.960 0.001 0.000 0.294 33 G HA3 0.408 4.368 3.960 0.001 0.000 0.294 33 G C -1.838 173.252 174.900 0.315 0.000 1.397 33 G CA -0.990 44.095 45.100 -0.025 0.000 0.790 33 G HN 0.549 nan 8.290 nan 0.000 0.486 34 N N 0.542 119.437 118.700 0.326 0.000 2.501 34 N HA 0.452 5.193 4.740 0.001 0.000 0.245 34 N C -1.759 173.960 175.510 0.348 0.000 0.974 34 N CA -2.185 51.056 53.050 0.317 0.000 0.941 34 N CB 2.531 41.156 38.487 0.230 0.000 1.122 34 N HN -0.021 nan 8.380 nan 0.000 0.507 35 P HA 0.009 nan 4.420 nan 0.000 0.218 35 P C 0.697 177.810 177.300 -0.313 0.000 1.149 35 P CA 1.152 63.993 63.100 -0.432 0.000 0.817 35 P CB 0.105 31.245 31.700 -0.933 0.000 0.785 36 F N -0.653 119.338 119.950 0.068 0.000 2.473 36 F HA 0.182 4.709 4.527 0.001 0.000 0.294 36 F C 2.385 178.327 175.800 0.237 0.000 1.103 36 F CA 0.673 58.744 58.000 0.118 0.000 1.442 36 F CB -1.096 37.953 39.000 0.082 0.000 1.097 36 F HN -0.145 nan 8.300 nan 0.000 0.547 37 A N -0.029 122.994 122.820 0.339 0.000 2.123 37 A HA 0.371 4.692 4.320 0.001 0.000 0.214 37 A C 1.967 179.668 177.584 0.194 0.000 1.152 37 A CA 0.850 53.020 52.037 0.223 0.000 0.728 37 A CB -1.112 17.979 19.000 0.152 0.000 0.814 37 A HN 0.558 nan 8.150 nan 0.000 0.464 38 G N -0.150 108.777 108.800 0.211 0.000 2.182 38 G HA2 -0.167 3.793 3.960 0.001 0.000 0.248 38 G HA3 -0.167 3.793 3.960 0.001 0.000 0.248 38 G C 0.249 175.214 174.900 0.107 0.000 1.042 38 G CA 0.732 45.939 45.100 0.178 0.000 0.775 38 G HN 1.504 nan 8.290 nan 0.000 0.501 39 T N -2.589 112.027 114.554 0.102 0.000 2.887 39 T HA 0.823 5.174 4.350 0.001 0.000 0.288 39 T C -0.560 174.028 174.700 -0.187 0.000 1.021 39 T CA 0.142 62.193 62.100 -0.082 0.000 1.000 39 T CB 2.607 71.492 68.868 0.029 0.000 1.034 39 T HN 1.440 nan 8.240 nan 0.000 0.467 40 Q N 0.118 119.622 119.800 -0.494 0.000 2.702 40 Q HA 0.647 4.988 4.340 0.001 0.000 0.289 40 Q C -1.689 174.026 176.000 -0.475 0.000 0.923 40 Q CA -1.159 54.331 55.803 -0.522 0.000 0.787 40 Q CB 1.412 29.646 28.738 -0.841 0.000 1.476 40 Q HN 0.894 nan 8.270 nan 0.000 0.402 41 S N 0.966 116.520 115.700 -0.243 0.000 2.595 41 S HA 0.861 5.332 4.470 0.001 0.000 0.281 41 S C -0.787 173.774 174.600 -0.065 0.000 1.117 41 S CA -0.821 57.339 58.200 -0.067 0.000 0.873 41 S CB 2.146 65.416 63.200 0.117 0.000 1.108 41 S HN 0.789 nan 8.310 nan 0.000 0.477 42 M N 1.360 120.956 119.600 -0.007 0.000 2.378 42 M HA 0.577 5.058 4.480 0.001 0.000 0.289 42 M C -1.992 174.318 176.300 0.016 0.000 1.136 42 M CA -0.477 54.826 55.300 0.005 0.000 0.917 42 M CB 2.021 34.639 32.600 0.030 0.000 1.669 42 M HN 0.781 nan 8.290 nan 0.000 0.461 43 R N 3.995 124.509 120.500 0.024 0.000 2.265 43 R HA 0.648 4.989 4.340 0.001 0.000 0.328 43 R C -1.376 174.952 176.300 0.047 0.000 0.969 43 R CA -0.037 56.074 56.100 0.018 0.000 0.832 43 R CB 0.678 31.073 30.300 0.159 0.000 1.139 43 R HN 0.573 nan 8.270 nan 0.000 0.457 44 I N 1.774 122.319 120.570 -0.043 0.000 2.493 44 I HA 0.325 4.496 4.170 0.001 0.000 0.298 44 I C -0.373 175.841 176.117 0.162 0.000 0.998 44 I CA -0.864 60.483 61.300 0.079 0.000 1.137 44 I CB 1.602 39.664 38.000 0.103 0.000 1.310 44 I HN 0.505 nan 8.210 nan 0.000 0.445 45 H N 4.929 124.077 119.070 0.130 0.000 2.609 45 H HA 0.482 5.038 4.556 0.001 0.000 0.344 45 H C -1.352 174.066 175.328 0.150 0.000 1.040 45 H CA -0.776 55.361 56.048 0.148 0.000 1.216 45 H CB 1.575 31.424 29.762 0.145 0.000 1.529 45 H HN 0.273 nan 8.280 nan 0.000 0.519 46 V N 6.278 126.066 119.914 -0.210 0.000 2.364 46 V HA 0.027 4.148 4.120 0.001 0.000 0.252 46 V C 1.420 177.231 176.094 -0.472 0.000 1.075 46 V CA 0.862 63.064 62.300 -0.162 0.000 1.033 46 V CB -0.056 31.779 31.823 0.021 0.000 1.116 46 V HN 1.046 nan 8.190 nan 0.000 0.488 47 T N 0.985 115.351 114.554 -0.313 0.000 3.055 47 T HA 0.069 4.419 4.350 0.001 0.000 0.265 47 T C 0.486 175.165 174.700 -0.035 0.000 1.111 47 T CA 0.486 62.463 62.100 -0.205 0.000 1.118 47 T CB 0.401 69.260 68.868 -0.014 0.000 0.909 47 T HN 0.630 nan 8.240 nan 0.000 0.501 48 E N -0.856 119.353 120.200 0.015 0.000 2.343 48 E HA 0.476 4.827 4.350 0.001 0.000 0.278 48 E C 0.105 176.774 176.600 0.115 0.000 0.910 48 E CA -0.267 56.182 56.400 0.082 0.000 0.757 48 E CB 1.342 31.122 29.700 0.134 0.000 1.218 48 E HN 0.218 nan 8.360 nan 0.000 0.435 49 G N 1.615 110.500 108.800 0.142 0.000 2.147 49 G HA2 -0.206 3.754 3.960 0.001 0.000 0.244 49 G HA3 -0.206 3.754 3.960 0.001 0.000 0.244 49 G C 0.022 175.076 174.900 0.257 0.000 1.005 49 G CA 0.163 45.390 45.100 0.211 0.000 0.713 49 G HN 0.660 nan 8.290 nan 0.000 0.515 50 A N 0.556 123.454 122.820 0.129 0.000 2.310 50 A HA 0.810 5.131 4.320 0.001 0.000 0.299 50 A C -0.967 176.651 177.584 0.058 0.000 1.147 50 A CA -0.913 51.164 52.037 0.067 0.000 0.818 50 A CB 0.596 19.611 19.000 0.024 0.000 1.096 50 A HN 0.373 nan 8.150 nan 0.000 0.495 51 P HA 0.295 nan 4.420 nan 0.000 0.275 51 P C -0.704 176.536 177.300 -0.098 0.000 1.227 51 P CA -0.229 62.849 63.100 -0.036 0.000 0.781 51 P CB 0.531 32.200 31.700 -0.052 0.000 0.906 52 L N 5.209 126.326 121.223 -0.176 0.000 2.499 52 L HA 0.070 4.411 4.340 0.001 0.000 0.273 52 L C -1.035 175.509 176.870 -0.543 0.000 1.195 52 L CA -1.159 53.391 54.840 -0.484 0.000 0.882 52 L CB 0.122 41.737 42.059 -0.739 0.000 1.133 52 L HN 0.329 nan 8.230 nan 0.000 0.483 53 P HA 0.052 nan 4.420 nan 0.000 0.255 53 P C -0.741 176.458 177.300 -0.169 0.000 1.357 53 P CA 0.288 63.180 63.100 -0.346 0.000 0.839 53 P CB -0.228 31.268 31.700 -0.341 0.000 1.356 54 F N -2.727 117.104 119.950 -0.199 0.000 2.715 54 F HA 0.785 5.313 4.527 0.001 0.000 0.318 54 F C -0.880 174.813 175.800 -0.178 0.000 1.141 54 F CA -2.318 55.553 58.000 -0.214 0.000 0.950 54 F CB 0.347 39.161 39.000 -0.311 0.000 1.374 54 F HN -0.221 nan 8.300 nan 0.000 0.477 55 A N 1.080 123.934 122.820 0.056 0.000 2.454 55 A HA 0.306 4.627 4.320 0.001 0.000 0.260 55 A C 0.325 177.916 177.584 0.012 0.000 1.106 55 A CA -0.296 51.734 52.037 -0.011 0.000 0.780 55 A CB -0.491 18.471 19.000 -0.063 0.000 1.044 55 A HN 0.914 nan 8.150 nan 0.000 0.498 56 F N 1.891 121.679 119.950 -0.270 0.000 2.333 56 F HA -0.152 4.375 4.527 0.001 0.000 0.300 56 F C 1.516 177.184 175.800 -0.220 0.000 1.083 56 F CA 1.964 59.692 58.000 -0.453 0.000 1.395 56 F CB 0.081 38.325 39.000 -1.261 0.000 1.056 56 F HN 0.720 nan 8.300 nan 0.000 0.529 57 D N 0.968 121.338 120.400 -0.051 0.000 2.191 57 D HA -0.270 4.371 4.640 0.001 0.000 0.195 57 D C 2.310 178.765 176.300 0.259 0.000 1.003 57 D CA 2.125 56.146 54.000 0.035 0.000 0.867 57 D CB -0.583 40.072 40.800 -0.240 0.000 0.926 57 D HN 0.588 nan 8.370 nan 0.000 0.450 58 I N -2.134 118.502 120.570 0.110 0.000 2.614 58 I HA -0.136 4.034 4.170 0.001 0.000 0.258 58 I C 1.995 178.144 176.117 0.054 0.000 1.189 58 I CA 0.968 62.417 61.300 0.248 0.000 1.462 58 I CB -0.282 37.707 38.000 -0.018 0.000 1.092 58 I HN -0.086 nan 8.210 nan 0.000 0.442 59 L N 1.063 122.123 121.223 -0.271 0.000 2.375 59 L HA 0.187 4.528 4.340 0.001 0.000 0.215 59 L C 2.994 179.627 176.870 -0.395 0.000 1.108 59 L CA 0.657 55.243 54.840 -0.424 0.000 0.830 59 L CB -0.572 40.979 42.059 -0.847 0.000 0.959 59 L HN 0.297 nan 8.230 nan 0.000 0.457 60 A N 1.385 124.002 122.820 -0.338 0.000 1.908 60 A HA -0.123 4.197 4.320 0.001 0.000 0.218 60 A C -0.247 177.333 177.584 -0.006 0.000 1.181 60 A CA 1.594 53.588 52.037 -0.072 0.000 0.627 60 A CB -1.699 17.402 19.000 0.170 0.000 0.818 60 A HN 0.283 nan 8.150 nan 0.000 0.445 61 P HA 0.001 nan 4.420 nan 0.000 0.234 61 P C 0.871 178.137 177.300 -0.056 0.000 1.167 61 P CA 0.625 63.659 63.100 -0.110 0.000 0.763 61 P CB -0.325 31.264 31.700 -0.185 0.000 0.835 62 C N -2.174 117.165 119.300 0.065 0.000 2.594 62 C HA 0.117 4.577 4.460 0.001 0.000 0.265 62 C C 1.604 176.776 174.990 0.303 0.000 1.351 62 C CA -0.194 58.998 59.018 0.291 0.000 1.744 62 C CB -1.363 26.536 27.740 0.264 0.000 1.890 62 C HN 0.231 nan 8.230 nan 0.000 0.551 68 R N 0.578 120.973 120.500 -0.175 0.000 2.323 68 R HA 0.088 4.429 4.340 0.001 0.000 0.198 68 R C 1.458 177.439 176.300 -0.533 0.000 0.988 68 R CA 0.790 56.482 56.100 -0.680 0.000 1.041 68 R CB -0.949 28.281 30.300 -1.782 0.000 0.926 68 R HN 0.500 nan 8.270 nan 0.000 0.476 69 T N 0.283 114.837 114.554 0.001 0.000 2.867 69 T HA -0.030 4.321 4.350 0.001 0.000 0.268 69 T C 0.405 174.914 174.700 -0.318 0.000 1.057 69 T CA 0.855 62.931 62.100 -0.039 0.000 1.136 69 T CB -0.112 68.749 68.868 -0.011 0.000 0.874 69 T HN 0.061 nan 8.240 nan 0.000 0.466 70 F N 2.342 122.265 119.950 -0.044 0.000 2.541 70 F HA 0.471 4.999 4.527 0.001 0.000 0.351 70 F C -0.316 175.444 175.800 -0.066 0.000 1.209 70 F CA -0.804 57.159 58.000 -0.061 0.000 1.277 70 F CB 0.019 38.991 39.000 -0.047 0.000 1.632 70 F HN -0.204 nan 8.300 nan 0.000 0.619 71 V N 0.899 120.851 119.914 0.063 0.000 2.686 71 V HA 0.200 4.321 4.120 0.001 0.000 0.306 71 V C -0.708 175.489 176.094 0.173 0.000 1.065 71 V CA -1.093 61.256 62.300 0.080 0.000 0.894 71 V CB 1.861 33.704 31.823 0.034 0.000 1.004 71 V HN 0.459 nan 8.190 nan 0.000 0.424 72 H N 4.074 123.177 119.070 0.056 0.000 2.800 72 H HA 0.358 4.914 4.556 0.001 0.000 0.291 72 H C -0.161 175.186 175.328 0.031 0.000 1.076 72 H CA 0.108 56.210 56.048 0.089 0.000 1.452 72 H CB 0.288 30.091 29.762 0.067 0.000 1.461 72 H HN 0.698 nan 8.280 nan 0.000 0.488 73 H N 4.285 123.071 119.070 -0.474 0.000 2.517 73 H HA 0.202 4.759 4.556 0.001 0.000 0.317 73 H C 0.295 175.351 175.328 -0.454 0.000 1.080 73 H CA -0.144 55.686 56.048 -0.362 0.000 1.301 73 H CB 1.182 30.811 29.762 -0.222 0.000 1.425 73 H HN 0.769 nan 8.280 nan 0.000 0.471 74 T N -0.735 113.679 114.554 -0.234 0.000 2.949 74 T HA 0.491 4.841 4.350 0.001 0.000 0.287 74 T C 0.824 175.482 174.700 -0.070 0.000 1.034 74 T CA -0.259 61.774 62.100 -0.112 0.000 1.018 74 T CB 1.688 70.546 68.868 -0.017 0.000 1.135 74 T HN 0.681 nan 8.240 nan 0.000 0.532 75 A N 0.669 123.504 122.820 0.024 0.000 2.799 75 A HA -0.178 4.142 4.320 0.001 0.000 0.287 75 A C 0.694 178.342 177.584 0.106 0.000 1.484 75 A CA 1.680 53.781 52.037 0.107 0.000 0.813 75 A CB -2.742 16.398 19.000 0.234 0.000 1.009 75 A HN 1.499 nan 8.150 nan 0.000 0.545 76 E N -3.057 117.170 120.200 0.045 0.000 2.722 76 E HA -0.238 4.113 4.350 0.001 0.000 0.265 76 E C 0.080 176.695 176.600 0.025 0.000 1.081 76 E CA 1.346 57.769 56.400 0.038 0.000 0.781 76 E CB -1.963 27.770 29.700 0.056 0.000 1.372 76 E HN 0.941 nan 8.360 nan 0.000 0.423 77 I N 1.414 121.966 120.570 -0.031 0.000 2.587 77 I HA 0.070 4.240 4.170 0.001 0.000 0.284 77 I C -1.689 174.402 176.117 -0.042 0.000 1.134 77 I CA -1.665 59.574 61.300 -0.102 0.000 1.410 77 I CB 0.225 37.993 38.000 -0.387 0.000 1.392 77 I HN -0.135 nan 8.210 nan 0.000 0.545 78 P HA -0.071 nan 4.420 nan 0.000 0.265 78 P C -0.663 176.550 177.300 -0.145 0.000 1.187 78 P CA 0.043 63.100 63.100 -0.072 0.000 0.766 78 P CB 0.416 32.102 31.700 -0.024 0.000 0.820 79 D N 2.573 122.808 120.400 -0.274 0.000 2.485 79 D HA 0.076 4.717 4.640 0.001 0.000 0.221 79 D C 0.702 176.857 176.300 -0.241 0.000 1.112 79 D CA -0.556 53.160 54.000 -0.473 0.000 0.911 79 D CB -0.241 40.152 40.800 -0.679 0.000 1.019 79 D HN 0.183 nan 8.370 nan 0.000 0.516 80 F N 3.063 122.773 119.950 -0.399 0.000 2.154 80 F HA -0.233 4.295 4.527 0.001 0.000 0.301 80 F C 1.051 176.467 175.800 -0.640 0.000 1.087 80 F CA 1.710 59.371 58.000 -0.565 0.000 1.274 80 F CB -0.051 38.450 39.000 -0.833 0.000 1.009 80 F HN 0.305 nan 8.300 nan 0.000 0.485 81 F N 0.128 119.945 119.950 -0.222 0.000 2.179 81 F HA -0.000 4.527 4.527 0.001 0.000 0.292 81 F C 2.312 178.057 175.800 -0.091 0.000 1.089 81 F CA 1.014 58.776 58.000 -0.398 0.000 1.295 81 F CB -0.776 37.966 39.000 -0.430 0.000 1.041 81 F HN -0.296 nan 8.300 nan 0.000 0.487 82 K N 0.376 120.855 120.400 0.133 0.000 2.057 82 K HA -0.187 4.134 4.320 0.001 0.000 0.207 82 K C 1.946 178.629 176.600 0.139 0.000 1.049 82 K CA 1.388 57.780 56.287 0.176 0.000 0.931 82 K CB -0.419 32.048 32.500 -0.056 0.000 0.714 82 K HN 0.372 nan 8.250 nan 0.000 0.440 83 Q N 0.288 120.057 119.800 -0.052 0.000 2.297 83 Q HA -0.102 4.239 4.340 0.001 0.000 0.208 83 Q C 1.810 177.731 176.000 -0.132 0.000 0.981 83 Q CA 1.171 56.915 55.803 -0.098 0.000 0.876 83 Q CB 0.037 28.662 28.738 -0.189 0.000 0.921 83 Q HN 0.182 nan 8.270 nan 0.000 0.446 84 S N -0.185 115.383 115.700 -0.221 0.000 2.489 84 S HA 0.033 4.504 4.470 0.001 0.000 0.228 84 S C 0.212 174.655 174.600 -0.262 0.000 0.995 84 S CA 0.159 58.169 58.200 -0.318 0.000 0.934 84 S CB 0.053 63.002 63.200 -0.418 0.000 0.771 84 S HN 0.169 nan 8.310 nan 0.000 0.522 85 F N 2.283 122.250 119.950 0.027 0.000 2.410 85 F HA 0.250 4.778 4.527 0.001 0.000 0.334 85 F C -1.051 174.757 175.800 0.012 0.000 1.134 85 F CA -2.031 55.992 58.000 0.038 0.000 1.227 85 F CB 0.299 39.327 39.000 0.047 0.000 1.194 85 F HN -0.059 nan 8.300 nan 0.000 0.571 86 P HA -0.022 nan 4.420 nan 0.000 0.236 86 P C 0.670 178.066 177.300 0.159 0.000 1.177 86 P CA 0.840 64.096 63.100 0.261 0.000 0.773 86 P CB 0.251 32.042 31.700 0.152 0.000 0.878 87 E N 0.627 120.849 120.200 0.036 0.000 2.049 87 E HA 0.088 4.438 4.350 0.001 0.000 0.198 87 E C 1.437 177.988 176.600 -0.082 0.000 1.007 87 E CA 1.861 58.249 56.400 -0.021 0.000 0.809 87 E CB -0.794 28.877 29.700 -0.049 0.000 0.749 87 E HN 0.367 nan 8.360 nan 0.000 0.450 88 G N -1.120 107.521 108.800 -0.265 0.000 2.396 88 G HA2 0.104 4.065 3.960 0.001 0.000 0.254 88 G HA3 0.104 4.065 3.960 0.001 0.000 0.254 88 G C -0.889 173.879 174.900 -0.221 0.000 1.248 88 G CA -0.587 44.219 45.100 -0.490 0.000 1.033 88 G HN 0.408 nan 8.290 nan 0.000 0.502 89 F N -2.036 117.792 119.950 -0.203 0.000 2.745 89 F HA 0.908 5.436 4.527 0.001 0.000 0.316 89 F C -0.037 175.823 175.800 0.100 0.000 1.155 89 F CA -0.328 57.660 58.000 -0.020 0.000 0.937 89 F CB 1.452 40.492 39.000 0.067 0.000 1.361 89 F HN 1.257 nan 8.300 nan 0.000 0.472 90 T N -0.979 113.804 114.554 0.382 0.000 2.907 90 T HA 0.730 5.081 4.350 0.001 0.000 0.292 90 T C -1.400 173.625 174.700 0.541 0.000 1.043 90 T CA -0.590 61.663 62.100 0.254 0.000 1.003 90 T CB 2.162 71.094 68.868 0.106 0.000 1.084 90 T HN 1.230 nan 8.240 nan 0.000 0.483 91 W N 1.210 122.697 121.300 0.313 0.000 2.975 91 W HA 0.789 5.450 4.660 0.001 0.000 0.342 91 W C -1.294 175.288 176.519 0.105 0.000 1.168 91 W CA -1.095 56.386 57.345 0.226 0.000 1.141 91 W CB 1.171 30.833 29.460 0.338 0.000 1.445 91 W HN 1.029 nan 8.180 nan 0.000 0.560 92 E N 1.493 121.930 120.200 0.394 0.000 2.390 92 E HA 0.699 5.050 4.350 0.001 0.000 0.277 92 E C -1.775 175.028 176.600 0.340 0.000 0.939 92 E CA -1.189 55.404 56.400 0.321 0.000 0.769 92 E CB 3.358 33.132 29.700 0.124 0.000 1.251 92 E HN 0.528 nan 8.360 nan 0.000 0.450 93 R N 0.986 121.695 120.500 0.349 0.000 2.604 93 R HA 0.397 4.737 4.340 0.001 0.000 0.281 93 R C -1.495 174.891 176.300 0.144 0.000 1.020 93 R CA -0.409 55.807 56.100 0.192 0.000 0.899 93 R CB 2.520 32.904 30.300 0.140 0.000 1.205 93 R HN 0.655 nan 8.270 nan 0.000 0.450 94 T N 2.810 117.437 114.554 0.121 0.000 2.758 94 T HA 0.340 4.691 4.350 0.001 0.000 0.285 94 T C -0.679 174.103 174.700 0.137 0.000 0.981 94 T CA -0.320 61.858 62.100 0.131 0.000 0.965 94 T CB 1.556 70.492 68.868 0.114 0.000 0.927 94 T HN 0.463 nan 8.240 nan 0.000 0.448 95 T N 3.011 117.605 114.554 0.066 0.000 2.797 95 T HA 0.614 4.964 4.350 0.001 0.000 0.279 95 T C 0.206 174.979 174.700 0.122 0.000 0.991 95 T CA -0.855 61.244 62.100 -0.002 0.000 0.979 95 T CB 1.180 69.942 68.868 -0.177 0.000 0.943 95 T HN 0.685 nan 8.240 nan 0.000 0.444 96 T N 0.893 115.529 114.554 0.137 0.000 2.809 96 T HA 0.582 4.932 4.350 0.001 0.000 0.284 96 T C -0.848 173.911 174.700 0.099 0.000 0.992 96 T CA -0.757 61.440 62.100 0.162 0.000 0.957 96 T CB 0.237 69.227 68.868 0.202 0.000 0.942 96 T HN 0.383 nan 8.240 nan 0.000 0.439 97 Y N 1.588 121.939 120.300 0.085 0.000 2.299 97 Y HA 0.306 4.857 4.550 0.002 0.000 0.326 97 Y C 1.740 177.695 175.900 0.093 0.000 1.164 97 Y CA -0.694 57.467 58.100 0.102 0.000 1.234 97 Y CB 1.043 39.532 38.460 0.047 0.000 1.219 97 Y HN 0.747 nan 8.280 nan 0.000 0.497 98 E N 0.773 121.123 120.200 0.250 0.000 2.482 98 E HA -0.126 4.225 4.350 0.001 0.000 0.196 98 E C 0.256 176.939 176.600 0.139 0.000 1.047 98 E CA 0.786 57.301 56.400 0.192 0.000 0.869 98 E CB 0.117 29.933 29.700 0.193 0.000 0.836 98 E HN 0.673 nan 8.360 nan 0.000 0.520 99 D N -1.128 119.359 120.400 0.145 0.000 2.427 99 D HA 0.083 4.724 4.640 0.001 0.000 0.224 99 D C 1.154 177.474 176.300 0.033 0.000 1.157 99 D CA 0.403 54.455 54.000 0.086 0.000 0.828 99 D CB 0.612 41.466 40.800 0.090 0.000 0.974 99 D HN 0.154 nan 8.370 nan 0.000 0.498 100 G N -0.718 108.091 108.800 0.016 0.000 2.352 100 G HA2 -0.137 3.823 3.960 0.001 0.000 0.204 100 G HA3 -0.137 3.823 3.960 0.001 0.000 0.204 100 G C 0.720 175.503 174.900 -0.195 0.000 1.004 100 G CA -0.189 44.877 45.100 -0.057 0.000 0.648 100 G HN 0.723 nan 8.290 nan 0.000 0.491 101 G N 0.294 108.857 108.800 -0.395 0.000 2.432 101 G HA2 0.506 4.467 3.960 0.001 0.000 0.239 101 G HA3 0.506 4.467 3.960 0.001 0.000 0.239 101 G C -0.163 174.412 174.900 -0.542 0.000 1.291 101 G CA 0.224 44.639 45.100 -1.142 0.000 0.863 101 G HN 0.832 nan 8.290 nan 0.000 0.560 102 I N 1.192 121.456 120.570 -0.510 0.000 2.499 102 I HA 0.345 4.515 4.170 0.001 0.000 0.288 102 I C -0.744 175.448 176.117 0.125 0.000 1.048 102 I CA -0.608 60.662 61.300 -0.049 0.000 1.062 102 I CB 2.308 40.309 38.000 0.001 0.000 1.238 102 I HN 0.279 nan 8.210 nan 0.000 0.426 103 L N 6.403 127.784 121.223 0.264 0.000 2.372 103 L HA 0.536 4.876 4.340 0.001 0.000 0.273 103 L C -0.074 176.921 176.870 0.208 0.000 0.989 103 L CA -0.115 54.899 54.840 0.290 0.000 0.841 103 L CB 1.650 43.943 42.059 0.390 0.000 1.225 103 L HN 0.740 nan 8.230 nan 0.000 0.414 104 T N 1.905 116.584 114.554 0.210 0.000 2.875 104 T HA 0.879 5.230 4.350 0.001 0.000 0.284 104 T C -0.251 174.553 174.700 0.173 0.000 0.995 104 T CA -0.455 61.754 62.100 0.182 0.000 1.060 104 T CB 1.858 70.829 68.868 0.172 0.000 0.967 104 T HN 0.733 nan 8.240 nan 0.000 0.476 105 A N 2.875 125.792 122.820 0.161 0.000 2.486 105 A HA 0.724 5.045 4.320 0.001 0.000 0.300 105 A C -0.675 176.893 177.584 -0.027 0.000 1.048 105 A CA -1.030 51.049 52.037 0.069 0.000 0.696 105 A CB 1.207 20.317 19.000 0.182 0.000 1.278 105 A HN 1.189 nan 8.150 nan 0.000 0.405 106 H N 1.055 119.977 119.070 -0.247 0.000 2.717 106 H HA 0.742 5.299 4.556 0.001 0.000 0.366 106 H C -1.607 173.369 175.328 -0.585 0.000 1.132 106 H CA -0.709 55.099 56.048 -0.401 0.000 1.180 106 H CB 1.993 31.637 29.762 -0.197 0.000 1.678 106 H HN 0.632 nan 8.280 nan 0.000 0.537 107 Q N 2.287 121.653 119.800 -0.723 0.000 2.345 107 Q HA 0.231 4.572 4.340 0.001 0.000 0.275 107 Q C -1.850 173.903 176.000 -0.412 0.000 1.063 107 Q CA -0.638 54.698 55.803 -0.777 0.000 0.819 107 Q CB 3.371 31.148 28.738 -1.602 0.000 1.356 107 Q HN 0.903 nan 8.270 nan 0.000 0.418 108 D N 0.664 120.936 120.400 -0.214 0.000 2.256 108 D HA 0.448 5.089 4.640 0.001 0.000 0.246 108 D C -1.336 174.905 176.300 -0.098 0.000 1.042 108 D CA -0.039 53.889 54.000 -0.120 0.000 0.841 108 D CB 1.508 42.283 40.800 -0.042 0.000 1.223 108 D HN 0.264 nan 8.370 nan 0.000 0.470 109 T N 2.560 116.988 114.554 -0.210 0.000 2.791 109 T HA 0.537 4.887 4.350 0.001 0.000 0.288 109 T C -0.707 173.942 174.700 -0.086 0.000 0.999 109 T CA -0.603 61.393 62.100 -0.172 0.000 0.952 109 T CB 1.238 69.681 68.868 -0.709 0.000 0.938 109 T HN 0.249 nan 8.240 nan 0.000 0.444 110 S N 2.248 118.018 115.700 0.117 0.000 2.677 110 S HA 0.788 5.258 4.470 0.001 0.000 0.304 110 S C -1.151 173.595 174.600 0.243 0.000 1.108 110 S CA -0.773 57.512 58.200 0.142 0.000 0.944 110 S CB 1.654 64.909 63.200 0.091 0.000 1.127 110 S HN 0.553 nan 8.310 nan 0.000 0.511 111 L N 1.528 122.890 121.223 0.233 0.000 2.346 111 L HA 0.593 4.934 4.340 0.001 0.000 0.274 111 L C -1.102 175.831 176.870 0.106 0.000 1.007 111 L CA -0.007 54.942 54.840 0.182 0.000 0.818 111 L CB 1.542 43.740 42.059 0.233 0.000 1.284 111 L HN 0.707 nan 8.230 nan 0.000 0.424 112 E N 3.906 124.147 120.200 0.068 0.000 2.580 112 E HA 0.473 4.824 4.350 0.001 0.000 0.248 112 E C 0.351 176.971 176.600 0.035 0.000 1.018 112 E CA 0.103 56.534 56.400 0.052 0.000 0.775 112 E CB 1.052 30.784 29.700 0.052 0.000 1.378 112 E HN 0.960 nan 8.360 nan 0.000 0.401 113 G N 3.958 112.777 108.800 0.031 0.000 2.634 113 G HA2 -0.457 3.504 3.960 0.001 0.000 0.318 113 G HA3 -0.457 3.504 3.960 0.001 0.000 0.318 113 G C 0.732 175.636 174.900 0.007 0.000 1.207 113 G CA 0.633 45.745 45.100 0.021 0.000 0.987 113 G HN 0.583 nan 8.290 nan 0.000 0.547 114 N N 0.467 119.171 118.700 0.008 0.000 2.322 114 N HA 0.132 4.873 4.740 0.001 0.000 0.194 114 N C -0.137 175.373 175.510 0.001 0.000 1.126 114 N CA 0.545 53.597 53.050 0.002 0.000 0.845 114 N CB -0.085 38.410 38.487 0.014 0.000 0.976 114 N HN 0.538 nan 8.380 nan 0.000 0.475 115 C N 1.654 120.955 119.300 0.003 0.000 2.298 115 C HA 0.485 4.946 4.460 0.001 0.000 0.323 115 C C 0.116 175.103 174.990 -0.004 0.000 1.284 115 C CA -0.892 58.126 59.018 -0.001 0.000 1.577 115 C CB -0.351 27.395 27.740 0.009 0.000 2.249 115 C HN 0.219 nan 8.230 nan 0.000 0.497 116 L N 6.767 127.974 121.223 -0.027 0.000 2.349 116 L HA 0.465 4.806 4.340 0.001 0.000 0.275 116 L C -0.065 176.747 176.870 -0.096 0.000 1.115 116 L CA -0.070 54.764 54.840 -0.011 0.000 0.820 116 L CB 0.611 42.689 42.059 0.033 0.000 1.135 116 L HN 0.476 nan 8.230 nan 0.000 0.445 117 I N 3.594 124.192 120.570 0.046 0.000 2.382 117 I HA 0.261 4.432 4.170 0.001 0.000 0.286 117 I C -0.654 175.626 176.117 0.271 0.000 1.002 117 I CA -0.556 60.798 61.300 0.091 0.000 1.135 117 I CB 1.111 39.203 38.000 0.153 0.000 1.288 117 I HN 0.315 nan 8.210 nan 0.000 0.448 118 Y N 4.956 125.342 120.300 0.144 0.000 2.328 118 Y HA 0.448 4.999 4.550 0.001 0.000 0.337 118 Y C 0.369 176.358 175.900 0.149 0.000 1.008 118 Y CA -1.552 56.619 58.100 0.118 0.000 1.129 118 Y CB 1.201 39.741 38.460 0.133 0.000 1.185 118 Y HN 0.339 nan 8.280 nan 0.000 0.476 119 K N 3.258 123.793 120.400 0.225 0.000 2.483 119 K HA 0.616 4.937 4.320 0.001 0.000 0.256 119 K C -1.383 175.210 176.600 -0.012 0.000 0.961 119 K CA -0.585 55.783 56.287 0.134 0.000 0.873 119 K CB 1.783 34.324 32.500 0.069 0.000 1.107 119 K HN 0.345 nan 8.250 nan 0.000 0.432 120 V N 3.411 123.317 119.914 -0.012 0.000 2.495 120 V HA 0.407 4.528 4.120 0.001 0.000 0.298 120 V C -0.389 175.581 176.094 -0.206 0.000 1.031 120 V CA -1.050 61.162 62.300 -0.147 0.000 0.871 120 V CB 1.577 33.386 31.823 -0.024 0.000 0.988 120 V HN 0.541 nan 8.190 nan 0.000 0.432 121 K N 3.538 123.684 120.400 -0.424 0.000 2.323 121 K HA 0.735 5.055 4.320 0.001 0.000 0.259 121 K C -1.056 175.365 176.600 -0.298 0.000 0.947 121 K CA -0.531 55.506 56.287 -0.416 0.000 0.819 121 K CB 2.376 34.481 32.500 -0.659 0.000 1.109 121 K HN 0.447 nan 8.250 nan 0.000 0.429 122 V N 2.059 121.898 119.914 -0.125 0.000 2.769 122 V HA 0.359 4.480 4.120 0.001 0.000 0.312 122 V C -1.046 175.116 176.094 0.112 0.000 1.061 122 V CA -0.882 61.435 62.300 0.029 0.000 0.931 122 V CB 1.880 33.791 31.823 0.147 0.000 1.010 122 V HN 0.847 nan 8.190 nan 0.000 0.433 123 H N 1.689 120.797 119.070 0.063 0.000 3.181 123 H HA 0.649 5.206 4.556 0.002 0.000 0.331 123 H C -0.189 175.214 175.328 0.125 0.000 0.988 123 H CA 0.059 56.156 56.048 0.082 0.000 1.449 123 H CB 1.334 31.138 29.762 0.070 0.000 1.749 123 H HN 0.882 nan 8.280 nan 0.000 0.501 124 G N 3.010 111.665 108.800 -0.241 0.000 2.415 124 G HA2 0.545 4.506 3.960 0.001 0.000 0.327 124 G HA3 0.545 4.506 3.960 0.001 0.000 0.327 124 G C -0.765 174.053 174.900 -0.137 0.000 1.182 124 G CA -0.175 44.913 45.100 -0.019 0.000 0.924 124 G HN 0.742 nan 8.290 nan 0.000 0.470 125 T N -1.205 113.373 114.554 0.039 0.000 2.841 125 T HA 0.481 4.831 4.350 0.001 0.000 0.296 125 T C 0.345 175.026 174.700 -0.032 0.000 1.166 125 T CA -0.683 61.430 62.100 0.022 0.000 1.007 125 T CB 1.406 70.286 68.868 0.019 0.000 1.253 125 T HN 0.584 nan 8.240 nan 0.000 0.511 126 N N -1.125 117.566 118.700 -0.015 0.000 2.753 126 N HA -0.148 4.593 4.740 0.001 0.000 0.251 126 N C -1.090 174.322 175.510 -0.163 0.000 1.097 126 N CA 0.558 53.562 53.050 -0.078 0.000 0.786 126 N CB -1.595 36.830 38.487 -0.103 0.000 1.137 126 N HN 0.580 nan 8.380 nan 0.000 0.566 127 F N 1.496 121.402 119.950 -0.073 0.000 2.472 127 F HA 0.225 4.752 4.527 0.001 0.000 0.364 127 F C -1.405 174.359 175.800 -0.061 0.000 1.090 127 F CA -1.735 56.203 58.000 -0.103 0.000 1.188 127 F CB 0.375 39.265 39.000 -0.184 0.000 1.105 127 F HN -0.100 nan 8.300 nan 0.000 0.536 128 P HA 0.034 nan 4.420 nan 0.000 0.268 128 P C 0.051 177.390 177.300 0.066 0.000 1.204 128 P CA 0.024 63.160 63.100 0.059 0.000 0.768 128 P CB 1.196 32.920 31.700 0.040 0.000 0.842 129 A N 3.974 126.824 122.820 0.050 0.000 1.978 129 A HA -0.192 4.128 4.320 0.001 0.000 0.220 129 A C 1.638 179.240 177.584 0.030 0.000 1.170 129 A CA 1.855 53.917 52.037 0.041 0.000 0.636 129 A CB -0.982 18.039 19.000 0.035 0.000 0.810 129 A HN 0.670 nan 8.150 nan 0.000 0.448 130 D N -0.408 120.009 120.400 0.028 0.000 2.355 130 D HA 0.090 4.731 4.640 0.001 0.000 0.218 130 D C 0.976 177.288 176.300 0.021 0.000 1.004 130 D CA 0.677 54.690 54.000 0.021 0.000 0.880 130 D CB -0.454 40.358 40.800 0.019 0.000 0.911 130 D HN 0.295 nan 8.370 nan 0.000 0.528 131 G N 1.791 110.610 108.800 0.031 0.000 2.572 131 G HA2 0.255 4.216 3.960 0.001 0.000 0.261 131 G HA3 0.255 4.216 3.960 0.001 0.000 0.261 131 G C -1.471 173.438 174.900 0.015 0.000 1.197 131 G CA -0.967 44.152 45.100 0.032 0.000 0.870 131 G HN -0.087 nan 8.290 nan 0.000 0.548 132 P HA -0.051 nan 4.420 nan 0.000 0.226 132 P C 1.757 179.031 177.300 -0.042 0.000 1.153 132 P CA 0.276 63.364 63.100 -0.021 0.000 0.777 132 P CB 0.227 31.909 31.700 -0.029 0.000 0.794 133 V N 0.085 119.972 119.914 -0.046 0.000 2.255 133 V HA -0.179 3.942 4.120 0.001 0.000 0.243 133 V C 2.626 178.678 176.094 -0.070 0.000 1.038 133 V CA 1.698 63.931 62.300 -0.113 0.000 1.008 133 V CB -1.024 30.657 31.823 -0.237 0.000 0.645 133 V HN 0.020 nan 8.190 nan 0.000 0.449 134 M N -0.470 119.107 119.600 -0.038 0.000 2.319 134 M HA -0.028 4.453 4.480 0.001 0.000 0.265 134 M C 1.892 178.193 176.300 0.002 0.000 1.068 134 M CA 1.349 56.650 55.300 0.001 0.000 1.118 134 M CB -1.006 31.605 32.600 0.019 0.000 1.395 134 M HN 0.224 nan 8.290 nan 0.000 0.435 135 K N 0.108 120.504 120.400 -0.007 0.000 2.459 135 K HA 0.013 4.333 4.320 0.001 0.000 0.193 135 K C 0.381 176.966 176.600 -0.025 0.000 1.030 135 K CA 0.037 56.316 56.287 -0.014 0.000 1.026 135 K CB -0.451 32.042 32.500 -0.010 0.000 0.809 135 K HN 0.301 nan 8.250 nan 0.000 0.504 136 N N 1.477 120.159 118.700 -0.030 0.000 2.756 136 N HA -0.136 4.604 4.740 0.001 0.000 0.248 136 N C -0.511 174.977 175.510 -0.038 0.000 1.062 136 N CA 0.467 53.494 53.050 -0.037 0.000 0.696 136 N CB -0.660 37.802 38.487 -0.042 0.000 0.946 136 N HN 0.076 nan 8.380 nan 0.000 0.548 137 K N -0.762 119.611 120.400 -0.045 0.000 2.478 137 K HA 0.173 4.493 4.320 0.001 0.000 0.205 137 K C 0.320 176.880 176.600 -0.066 0.000 1.033 137 K CA 0.004 56.263 56.287 -0.046 0.000 1.091 137 K CB 0.392 32.870 32.500 -0.037 0.000 0.844 137 K HN 0.470 nan 8.250 nan 0.000 0.507 138 S N -0.853 114.795 115.700 -0.088 0.000 2.616 138 S HA 0.554 5.025 4.470 0.001 0.000 0.277 138 S C 0.786 175.311 174.600 -0.125 0.000 1.234 138 S CA -0.531 57.589 58.200 -0.134 0.000 1.028 138 S CB 1.863 64.942 63.200 -0.203 0.000 0.988 138 S HN 0.177 nan 8.310 nan 0.000 0.522 139 G N 0.049 108.762 108.800 -0.145 0.000 4.757 139 G HA2 0.601 4.562 3.960 0.001 0.000 0.303 139 G HA3 0.601 4.562 3.960 0.001 0.000 0.303 139 G C 0.635 175.468 174.900 -0.112 0.000 1.318 139 G CA -0.139 44.899 45.100 -0.102 0.000 1.020 139 G HN 1.558 nan 8.290 nan 0.000 0.589 140 G N -0.537 108.149 108.800 -0.190 0.000 2.796 140 G HA2 -0.164 3.796 3.960 0.001 0.000 0.571 140 G HA3 -0.164 3.796 3.960 0.001 0.000 0.571 140 G C -0.377 174.367 174.900 -0.259 0.000 1.370 140 G CA -0.692 44.299 45.100 -0.181 0.000 0.856 140 G HN 0.436 nan 8.290 nan 0.000 0.538 141 W N 0.382 121.718 121.300 0.060 0.000 2.516 141 W HA 0.620 5.281 4.660 0.002 0.000 0.343 141 W C 0.717 177.266 176.519 0.050 0.000 1.094 141 W CA -0.735 56.643 57.345 0.055 0.000 1.250 141 W CB 0.942 30.417 29.460 0.026 0.000 1.308 141 W HN 0.512 nan 8.180 nan 0.000 0.588 142 E N 2.844 123.236 120.200 0.320 0.000 2.392 142 E HA 0.134 4.485 4.350 0.001 0.000 0.259 142 E C -1.848 174.829 176.600 0.129 0.000 1.108 142 E CA -1.422 55.084 56.400 0.178 0.000 0.916 142 E CB -0.269 29.485 29.700 0.090 0.000 0.989 142 E HN 0.045 nan 8.360 nan 0.000 0.432 143 P HA -0.030 nan 4.420 nan 0.000 0.270 143 P C -0.434 176.846 177.300 -0.033 0.000 1.227 143 P CA 0.062 63.172 63.100 0.016 0.000 0.788 143 P CB 0.595 32.301 31.700 0.011 0.000 0.926 144 S N -0.782 114.873 115.700 -0.074 0.000 2.651 144 S HA 0.659 5.130 4.470 0.001 0.000 0.279 144 S C -0.988 173.552 174.600 -0.101 0.000 1.148 144 S CA -0.644 57.487 58.200 -0.115 0.000 0.837 144 S CB 1.319 64.399 63.200 -0.200 0.000 1.138 144 S HN 0.331 nan 8.310 nan 0.000 0.478 145 T N 1.393 115.891 114.554 -0.093 0.000 2.847 145 T HA 0.461 4.812 4.350 0.001 0.000 0.291 145 T C -0.795 173.887 174.700 -0.030 0.000 0.998 145 T CA -0.484 61.588 62.100 -0.047 0.000 0.967 145 T CB 1.209 70.052 68.868 -0.041 0.000 0.954 145 T HN 0.725 nan 8.240 nan 0.000 0.441 146 E N 2.753 122.926 120.200 -0.045 0.000 2.301 146 E HA 0.410 4.761 4.350 0.001 0.000 0.275 146 E C -0.725 175.849 176.600 -0.043 0.000 1.030 146 E CA -0.604 55.752 56.400 -0.073 0.000 0.852 146 E CB 0.902 30.534 29.700 -0.114 0.000 1.060 146 E HN 0.277 nan 8.360 nan 0.000 0.401 147 V N 4.908 124.776 119.914 -0.077 0.000 2.406 147 V HA 0.180 4.301 4.120 0.001 0.000 0.272 147 V C -0.333 175.565 176.094 -0.327 0.000 1.043 147 V CA -0.426 61.727 62.300 -0.245 0.000 0.915 147 V CB 1.331 33.108 31.823 -0.077 0.000 0.988 147 V HN 0.450 nan 8.190 nan 0.000 0.466 148 V N 7.277 126.788 119.914 -0.671 0.000 2.444 148 V HA 0.598 4.719 4.120 0.001 0.000 0.294 148 V C -0.794 174.905 176.094 -0.658 0.000 1.022 148 V CA -0.686 61.230 62.300 -0.640 0.000 0.850 148 V CB 1.280 32.602 31.823 -0.835 0.000 0.992 148 V HN 0.863 nan 8.190 nan 0.000 0.426 149 Y N 4.318 124.344 120.300 -0.456 0.000 2.534 149 Y HA 0.879 5.430 4.550 0.001 0.000 0.345 149 Y C -3.081 172.729 175.900 -0.150 0.000 1.031 149 Y CA -3.085 54.863 58.100 -0.254 0.000 1.022 149 Y CB 2.156 40.584 38.460 -0.053 0.000 1.292 149 Y HN 0.411 nan 8.280 nan 0.000 0.459 150 P HA 0.256 nan 4.420 nan 0.000 0.282 150 P C -1.252 176.052 177.300 0.008 0.000 1.249 150 P CA -0.225 62.828 63.100 -0.079 0.000 0.806 150 P CB 2.074 33.777 31.700 0.006 0.000 0.984 151 E N 1.892 122.057 120.200 -0.058 0.000 2.502 151 E HA 0.171 4.522 4.350 0.001 0.000 0.261 151 E C -0.731 175.868 176.600 -0.002 0.000 0.974 151 E CA -0.458 55.948 56.400 0.010 0.000 0.795 151 E CB -0.124 29.582 29.700 0.009 0.000 1.385 151 E HN 0.378 nan 8.360 nan 0.000 0.400 152 N N 2.868 121.581 118.700 0.021 0.000 2.738 152 N HA -0.249 4.492 4.740 0.001 0.000 0.249 152 N C 0.548 176.074 175.510 0.027 0.000 1.047 152 N CA 1.539 54.603 53.050 0.024 0.000 0.707 152 N CB -0.870 37.630 38.487 0.021 0.000 0.937 152 N HN 0.896 nan 8.380 nan 0.000 0.545 153 G N -2.855 105.967 108.800 0.037 0.000 2.179 153 G HA2 -0.288 3.672 3.960 0.001 0.000 0.260 153 G HA3 -0.288 3.672 3.960 0.001 0.000 0.260 153 G C 0.100 175.064 174.900 0.107 0.000 0.977 153 G CA 0.349 45.496 45.100 0.079 0.000 0.641 153 G HN 0.641 nan 8.290 nan 0.000 0.533 154 V N 1.020 120.934 119.914 0.000 0.000 2.547 154 V HA 0.722 4.842 4.120 0.001 0.000 0.299 154 V C 0.300 176.204 176.094 -0.317 0.000 1.040 154 V CA -0.912 61.336 62.300 -0.087 0.000 0.913 154 V CB 1.817 33.599 31.823 -0.068 0.000 0.992 154 V HN 0.330 nan 8.190 nan 0.000 0.449 155 L N 4.624 125.467 121.223 -0.633 0.000 2.275 155 L HA 0.523 4.863 4.340 0.001 0.000 0.288 155 L C -0.252 176.369 176.870 -0.416 0.000 1.046 155 L CA 0.434 54.862 54.840 -0.688 0.000 0.805 155 L CB 0.723 42.051 42.059 -1.218 0.000 1.193 155 L HN 0.793 nan 8.230 nan 0.000 0.426 156 C N 3.186 122.137 119.300 -0.582 0.000 2.366 156 C HA 0.891 5.352 4.460 0.001 0.000 0.345 156 C C 0.635 175.307 174.990 -0.531 0.000 1.209 156 C CA -0.679 57.945 59.018 -0.656 0.000 2.050 156 C CB 0.742 27.827 27.740 -1.093 0.000 2.359 156 C HN 0.960 nan 8.230 nan 0.000 0.527 157 G N 2.577 111.207 108.800 -0.284 0.000 2.643 157 G HA2 0.680 4.641 3.960 0.001 0.000 0.305 157 G HA3 0.680 4.641 3.960 0.001 0.000 0.305 157 G C -1.137 173.725 174.900 -0.064 0.000 1.387 157 G CA -0.403 44.633 45.100 -0.107 0.000 0.982 157 G HN 0.604 nan 8.290 nan 0.000 0.501 158 R N 1.484 121.972 120.500 -0.020 0.000 2.599 158 R HA 0.575 4.916 4.340 0.001 0.000 0.295 158 R C -1.302 174.933 176.300 -0.108 0.000 0.963 158 R CA -0.994 55.065 56.100 -0.068 0.000 0.883 158 R CB 2.226 32.542 30.300 0.027 0.000 1.171 158 R HN 0.574 nan 8.270 nan 0.000 0.450 159 N N 0.743 119.333 118.700 -0.184 0.000 2.367 159 N HA 0.232 4.973 4.740 0.001 0.000 0.278 159 N C -1.716 173.618 175.510 -0.294 0.000 1.117 159 N CA -0.407 52.500 53.050 -0.238 0.000 0.867 159 N CB 2.144 40.419 38.487 -0.354 0.000 1.649 159 N HN 0.184 nan 8.380 nan 0.000 0.479 160 V N 3.891 123.654 119.914 -0.252 0.000 2.350 160 V HA 0.508 4.629 4.120 0.001 0.000 0.276 160 V C 0.261 176.163 176.094 -0.321 0.000 1.028 160 V CA -0.258 61.874 62.300 -0.280 0.000 0.860 160 V CB 0.843 32.568 31.823 -0.163 0.000 0.990 160 V HN 0.600 nan 8.190 nan 0.000 0.453 161 M N 3.853 123.224 119.600 -0.382 0.000 2.436 161 M HA 0.740 5.220 4.480 0.001 0.000 0.331 161 M C -0.254 176.061 176.300 0.025 0.000 1.135 161 M CA -0.571 54.561 55.300 -0.280 0.000 0.987 161 M CB 2.248 34.464 32.600 -0.640 0.000 1.687 161 M HN 0.638 nan 8.290 nan 0.000 0.445 162 A N 3.370 126.322 122.820 0.220 0.000 2.285 162 A HA 0.628 4.948 4.320 0.001 0.000 0.310 162 A C -1.258 176.588 177.584 0.437 0.000 1.266 162 A CA -0.615 51.578 52.037 0.260 0.000 0.832 162 A CB 0.655 19.674 19.000 0.032 0.000 1.163 162 A HN 0.728 nan 8.150 nan 0.000 0.499 163 L N 2.948 124.326 121.223 0.257 0.000 2.281 163 L HA 0.335 4.675 4.340 0.001 0.000 0.285 163 L C 0.183 177.007 176.870 -0.076 0.000 1.074 163 L CA 0.037 54.730 54.840 -0.245 0.000 0.817 163 L CB 0.490 42.264 42.059 -0.476 0.000 1.168 163 L HN 0.598 nan 8.230 nan 0.000 0.434 164 K N 4.717 125.045 120.400 -0.120 0.000 2.368 164 K HA 0.358 4.679 4.320 0.001 0.000 0.282 164 K C -1.035 175.456 176.600 -0.181 0.000 1.035 164 K CA -0.299 55.895 56.287 -0.155 0.000 0.973 164 K CB 0.974 33.407 32.500 -0.112 0.000 0.957 164 K HN 0.453 nan 8.250 nan 0.000 0.474 165 V N 2.807 122.608 119.914 -0.189 0.000 2.443 165 V HA 0.261 4.381 4.120 0.001 0.000 0.272 165 V C 0.717 176.734 176.094 -0.129 0.000 1.002 165 V CA -0.206 62.016 62.300 -0.130 0.000 0.840 165 V CB 0.439 32.212 31.823 -0.084 0.000 1.042 165 V HN 1.177 nan 8.190 nan 0.000 0.446 166 G N 4.444 113.177 108.800 -0.111 0.000 2.591 166 G HA2 -0.273 3.687 3.960 0.001 0.000 0.298 166 G HA3 -0.273 3.687 3.960 0.001 0.000 0.298 166 G C 0.343 175.166 174.900 -0.129 0.000 1.195 166 G CA 0.700 45.743 45.100 -0.095 0.000 0.989 166 G HN 0.576 nan 8.290 nan 0.000 0.551 167 D N 1.821 122.154 120.400 -0.113 0.000 2.339 167 D HA 0.162 4.803 4.640 0.001 0.000 0.217 167 D C 1.567 177.759 176.300 -0.180 0.000 1.050 167 D CA 0.373 54.299 54.000 -0.124 0.000 0.856 167 D CB 0.208 40.972 40.800 -0.059 0.000 0.922 167 D HN 0.348 nan 8.370 nan 0.000 0.518 168 R N -0.067 120.311 120.500 -0.203 0.000 2.700 168 R HA 0.541 4.882 4.340 0.001 0.000 0.253 168 R C -0.429 175.633 176.300 -0.395 0.000 1.091 168 R CA -0.557 55.432 56.100 -0.184 0.000 1.104 168 R CB 0.829 31.090 30.300 -0.066 0.000 1.202 168 R HN 0.059 nan 8.270 nan 0.000 0.532 169 H N -0.185 118.892 119.070 0.012 0.000 2.667 169 H HA 0.293 4.850 4.556 0.002 0.000 0.353 169 H C -1.190 174.159 175.328 0.035 0.000 1.072 169 H CA -0.735 55.324 56.048 0.018 0.000 1.214 169 H CB 1.797 31.574 29.762 0.025 0.000 1.600 169 H HN 0.125 nan 8.280 nan 0.000 0.527 170 L N 4.400 125.716 121.223 0.155 0.000 2.272 170 L HA 0.378 4.719 4.340 0.001 0.000 0.289 170 L C -1.145 175.836 176.870 0.185 0.000 1.032 170 L CA -0.469 54.466 54.840 0.158 0.000 0.810 170 L CB 0.309 42.462 42.059 0.157 0.000 1.205 170 L HN 0.535 nan 8.230 nan 0.000 0.422 171 I N 4.901 125.546 120.570 0.126 0.000 2.396 171 I HA 0.321 4.492 4.170 0.001 0.000 0.292 171 I C 0.350 176.418 176.117 -0.081 0.000 0.999 171 I CA -0.307 60.996 61.300 0.006 0.000 1.310 171 I CB 0.738 38.698 38.000 -0.066 0.000 1.404 171 I HN 0.817 nan 8.210 nan 0.000 0.496 172 C N 5.331 124.485 119.300 -0.243 0.000 2.913 172 C HA 0.678 5.139 4.460 0.001 0.000 0.322 172 C C -0.501 174.172 174.990 -0.528 0.000 1.292 172 C CA -0.722 58.048 59.018 -0.413 0.000 1.649 172 C CB 2.320 29.566 27.740 -0.823 0.000 2.139 172 C HN 0.789 nan 8.230 nan 0.000 0.475 173 H N 0.083 119.109 119.070 -0.073 0.000 2.609 173 H HA 0.458 5.014 4.556 0.001 0.000 0.344 173 H C -0.753 174.517 175.328 -0.096 0.000 1.040 173 H CA -0.156 55.834 56.048 -0.096 0.000 1.216 173 H CB 1.121 30.857 29.762 -0.043 0.000 1.529 173 H HN 0.751 nan 8.280 nan 0.000 0.519 174 H N 2.655 121.498 119.070 -0.378 0.000 2.467 174 H HA 0.207 4.763 4.556 0.001 0.000 0.331 174 H C -0.793 174.165 175.328 -0.617 0.000 1.120 174 H CA -0.463 55.374 56.048 -0.350 0.000 1.270 174 H CB 1.330 30.916 29.762 -0.292 0.000 1.466 174 H HN 0.539 nan 8.280 nan 0.000 0.504 175 Y N 1.205 121.523 120.300 0.030 0.000 2.373 175 Y HA 0.202 4.752 4.550 0.001 0.000 0.327 175 Y C -0.278 175.580 175.900 -0.070 0.000 1.036 175 Y CA -0.658 57.440 58.100 -0.004 0.000 1.265 175 Y CB 1.645 40.109 38.460 0.007 0.000 1.108 175 Y HN 0.483 nan 8.280 nan 0.000 0.471 176 T N 1.451 115.969 114.554 -0.059 0.000 2.863 176 T HA 0.636 4.987 4.350 0.001 0.000 0.285 176 T C -0.425 174.043 174.700 -0.388 0.000 1.009 176 T CA -1.030 60.917 62.100 -0.255 0.000 0.989 176 T CB 1.599 70.180 68.868 -0.478 0.000 1.004 176 T HN 0.358 nan 8.240 nan 0.000 0.455 177 S N 1.712 117.187 115.700 -0.374 0.000 2.605 177 S HA 0.504 4.974 4.470 0.001 0.000 0.308 177 S C -1.329 173.096 174.600 -0.292 0.000 1.113 177 S CA -0.770 57.240 58.200 -0.316 0.000 1.049 177 S CB 0.409 63.540 63.200 -0.115 0.000 1.001 177 S HN 0.597 nan 8.310 nan 0.000 0.480 178 Y N 1.983 122.297 120.300 0.024 0.000 2.335 178 Y HA 0.527 5.078 4.550 0.001 0.000 0.339 178 Y C 0.806 176.797 175.900 0.151 0.000 0.987 178 Y CA -0.854 57.345 58.100 0.166 0.000 1.140 178 Y CB 0.963 39.468 38.460 0.075 0.000 1.173 178 Y HN 0.338 nan 8.280 nan 0.000 0.486 179 R N 1.754 122.526 120.500 0.454 0.000 2.480 179 R HA 0.409 4.749 4.340 0.001 0.000 0.306 179 R C -0.604 175.927 176.300 0.386 0.000 0.958 179 R CA -0.801 55.524 56.100 0.375 0.000 0.861 179 R CB 2.103 32.528 30.300 0.208 0.000 1.171 179 R HN 0.574 nan 8.270 nan 0.000 0.445 180 S N 1.280 117.141 115.700 0.268 0.000 2.565 180 S HA 0.091 4.562 4.470 0.001 0.000 0.276 180 S C 0.839 175.448 174.600 0.014 0.000 1.326 180 S CA -0.318 57.867 58.200 -0.024 0.000 1.045 180 S CB 0.650 63.616 63.200 -0.390 0.000 0.918 180 S HN 0.526 nan 8.310 nan 0.000 0.505 181 K N 2.089 122.485 120.400 -0.008 0.000 2.487 181 K HA 0.096 4.417 4.320 0.001 0.000 0.192 181 K C 0.541 177.114 176.600 -0.045 0.000 1.027 181 K CA 0.226 56.503 56.287 -0.017 0.000 1.054 181 K CB 0.161 32.649 32.500 -0.020 0.000 0.824 181 K HN 0.421 nan 8.250 nan 0.000 0.510 182 K N 1.130 121.479 120.400 -0.086 0.000 2.154 182 K HA 0.273 4.594 4.320 0.001 0.000 0.264 182 K C -0.524 176.036 176.600 -0.068 0.000 1.008 182 K CA -0.421 55.813 56.287 -0.088 0.000 0.937 182 K CB 0.951 33.367 32.500 -0.139 0.000 1.002 182 K HN -0.022 nan 8.250 nan 0.000 0.469 183 A N 2.552 125.344 122.820 -0.048 0.000 2.546 183 A HA 0.016 4.337 4.320 0.001 0.000 0.243 183 A C 1.286 178.848 177.584 -0.036 0.000 1.063 183 A CA -0.200 51.819 52.037 -0.032 0.000 0.757 183 A CB 0.218 19.204 19.000 -0.023 0.000 0.991 183 A HN 0.655 nan 8.150 nan 0.000 0.503 184 V N 3.990 123.895 119.914 -0.016 0.000 2.332 184 V HA -0.319 3.801 4.120 0.001 0.000 0.248 184 V C 2.660 178.750 176.094 -0.006 0.000 1.055 184 V CA 2.573 64.871 62.300 -0.003 0.000 1.038 184 V CB -1.051 30.782 31.823 0.018 0.000 0.651 184 V HN 1.082 nan 8.190 nan 0.000 0.450 185 R N 1.318 121.813 120.500 -0.007 0.000 2.235 185 R HA 0.052 4.393 4.340 0.001 0.000 0.213 185 R C 1.904 178.195 176.300 -0.014 0.000 1.059 185 R CA 1.360 57.457 56.100 -0.006 0.000 0.997 185 R CB -0.456 29.842 30.300 -0.003 0.000 0.884 185 R HN 0.405 nan 8.270 nan 0.000 0.462 186 A N 1.211 124.015 122.820 -0.027 0.000 2.208 186 A HA 0.246 4.567 4.320 0.001 0.000 0.209 186 A C 0.733 178.286 177.584 -0.052 0.000 1.161 186 A CA -0.007 52.009 52.037 -0.035 0.000 0.782 186 A CB 0.055 19.031 19.000 -0.039 0.000 0.816 186 A HN 0.208 nan 8.150 nan 0.000 0.477 187 L N 0.297 121.484 121.223 -0.061 0.000 2.325 187 L HA 0.316 4.657 4.340 0.001 0.000 0.279 187 L C -0.241 176.609 176.870 -0.033 0.000 1.054 187 L CA -0.389 54.402 54.840 -0.081 0.000 0.804 187 L CB 1.814 43.796 42.059 -0.129 0.000 1.200 187 L HN -0.065 nan 8.230 nan 0.000 0.436 188 T N 3.947 118.482 114.554 -0.032 0.000 2.747 188 T HA 0.346 4.697 4.350 0.001 0.000 0.301 188 T C 0.279 174.993 174.700 0.022 0.000 0.952 188 T CA -0.584 61.514 62.100 -0.003 0.000 0.983 188 T CB 0.245 69.108 68.868 -0.008 0.000 0.930 188 T HN 0.257 nan 8.240 nan 0.000 0.494 189 M N 5.717 125.349 119.600 0.053 0.000 2.238 189 M HA 0.248 4.729 4.480 0.001 0.000 0.347 189 M C -1.792 174.553 176.300 0.074 0.000 1.173 189 M CA -2.763 52.590 55.300 0.089 0.000 1.147 189 M CB -0.132 32.516 32.600 0.080 0.000 1.547 189 M HN 0.316 nan 8.290 nan 0.000 0.455 190 P HA 0.319 nan 4.420 nan 0.000 0.277 190 P C 0.035 177.424 177.300 0.149 0.000 1.271 190 P CA -0.322 62.840 63.100 0.103 0.000 0.795 190 P CB 0.540 32.308 31.700 0.114 0.000 1.101 191 G N -0.678 108.250 108.800 0.213 0.000 2.531 191 G HA2 0.337 4.298 3.960 0.001 0.000 0.281 191 G HA3 0.337 4.298 3.960 0.001 0.000 0.281 191 G C -1.053 174.051 174.900 0.340 0.000 1.382 191 G CA -0.767 44.486 45.100 0.254 0.000 1.045 191 G HN 0.437 nan 8.290 nan 0.000 0.533 192 F N 2.318 122.368 119.950 0.166 0.000 2.543 192 F HA 0.341 4.869 4.527 0.001 0.000 0.375 192 F C 0.956 176.832 175.800 0.126 0.000 1.075 192 F CA 0.323 58.360 58.000 0.062 0.000 1.225 192 F CB 0.259 39.249 39.000 -0.016 0.000 1.099 192 F HN 0.654 nan 8.300 nan 0.000 0.561 193 H N 3.442 122.142 119.070 -0.618 0.000 2.950 193 H HA 0.436 4.992 4.556 0.001 0.000 0.272 193 H C -1.917 172.856 175.328 -0.925 0.000 1.495 193 H CA -1.165 54.567 56.048 -0.527 0.000 1.183 193 H CB 0.766 30.326 29.762 -0.337 0.000 1.867 193 H HN 0.458 nan 8.280 nan 0.000 0.597 194 F N -0.090 119.801 119.950 -0.099 0.000 2.561 194 F HA 0.529 5.057 4.527 0.001 0.000 0.321 194 F C -0.086 175.663 175.800 -0.086 0.000 1.065 194 F CA -0.673 57.240 58.000 -0.146 0.000 0.934 194 F CB 2.664 41.635 39.000 -0.049 0.000 1.215 194 F HN 0.434 nan 8.300 nan 0.000 0.471 195 T N 1.298 115.883 114.554 0.052 0.000 2.864 195 T HA 0.257 4.608 4.350 0.001 0.000 0.299 195 T C -1.207 173.478 174.700 -0.025 0.000 1.011 195 T CA -0.782 61.307 62.100 -0.019 0.000 0.975 195 T CB 0.691 69.508 68.868 -0.086 0.000 0.962 195 T HN 0.289 nan 8.240 nan 0.000 0.448 196 D N 2.861 123.248 120.400 -0.022 0.000 2.351 196 D HA 0.427 5.068 4.640 0.001 0.000 0.251 196 D C -0.048 176.219 176.300 -0.055 0.000 1.137 196 D CA 0.059 54.037 54.000 -0.037 0.000 0.879 196 D CB 0.891 41.677 40.800 -0.024 0.000 1.181 196 D HN 0.441 nan 8.370 nan 0.000 0.448 197 I N 1.665 122.193 120.570 -0.071 0.000 2.569 197 I HA 0.323 4.493 4.170 0.001 0.000 0.290 197 I C -0.005 176.079 176.117 -0.056 0.000 1.088 197 I CA -0.764 60.488 61.300 -0.081 0.000 1.047 197 I CB 2.422 40.343 38.000 -0.131 0.000 1.237 197 I HN -0.011 nan 8.210 nan 0.000 0.421 198 R N 6.868 127.354 120.500 -0.023 0.000 2.407 198 R HA 0.488 4.829 4.340 0.001 0.000 0.298 198 R C -1.722 174.606 176.300 0.047 0.000 1.166 198 R CA -0.527 55.587 56.100 0.024 0.000 1.006 198 R CB 1.093 31.426 30.300 0.054 0.000 1.145 198 R HN 0.644 nan 8.270 nan 0.000 0.538 199 L N 4.382 125.635 121.223 0.050 0.000 2.276 199 L HA 0.369 4.710 4.340 0.001 0.000 0.286 199 L C -0.850 176.121 176.870 0.169 0.000 1.061 199 L CA -0.263 54.628 54.840 0.084 0.000 0.807 199 L CB 1.312 43.398 42.059 0.046 0.000 1.177 199 L HN 0.678 nan 8.230 nan 0.000 0.429 200 Q N 5.220 125.129 119.800 0.181 0.000 2.353 200 Q HA 0.374 4.715 4.340 0.001 0.000 0.268 200 Q C -0.890 175.216 176.000 0.177 0.000 1.045 200 Q CA -0.518 55.394 55.803 0.182 0.000 0.811 200 Q CB 3.220 32.063 28.738 0.175 0.000 1.305 200 Q HN 0.629 nan 8.270 nan 0.000 0.447 201 M N 4.521 124.214 119.600 0.155 0.000 2.069 201 M HA 0.222 4.703 4.480 0.001 0.000 0.349 201 M C -0.489 175.867 176.300 0.094 0.000 1.194 201 M CA -0.094 55.289 55.300 0.138 0.000 1.081 201 M CB 0.314 33.003 32.600 0.148 0.000 1.500 201 M HN 0.764 nan 8.290 nan 0.000 0.438 202 L N 3.163 124.433 121.223 0.079 0.000 2.131 202 L HA 0.137 4.478 4.340 0.001 0.000 0.206 202 L C 0.692 177.579 176.870 0.029 0.000 1.087 202 L CA 0.829 55.696 54.840 0.046 0.000 0.767 202 L CB -0.164 41.919 42.059 0.040 0.000 0.917 202 L HN 0.661 nan 8.230 nan 0.000 0.441 203 R N -0.036 120.475 120.500 0.017 0.000 2.698 203 R HA 0.423 4.764 4.340 0.001 0.000 0.275 203 R C -1.240 175.036 176.300 -0.041 0.000 1.001 203 R CA -0.669 55.431 56.100 -0.001 0.000 0.896 203 R CB 2.310 32.622 30.300 0.020 0.000 1.218 203 R HN -0.059 nan 8.270 nan 0.000 0.462 204 K N 1.275 121.648 120.400 -0.045 0.000 2.502 204 K HA 0.535 4.856 4.320 0.001 0.000 0.257 204 K C -1.519 174.985 176.600 -0.161 0.000 0.938 204 K CA -1.100 55.103 56.287 -0.141 0.000 0.819 204 K CB 2.901 35.426 32.500 0.041 0.000 1.333 204 K HN 0.389 nan 8.250 nan 0.000 0.434 205 K N 2.002 122.220 120.400 -0.305 0.000 2.581 205 K HA 0.181 4.502 4.320 0.001 0.000 0.249 205 K C -0.896 175.563 176.600 -0.235 0.000 0.966 205 K CA -0.545 55.637 56.287 -0.174 0.000 0.811 205 K CB 1.038 33.508 32.500 -0.051 0.000 1.223 205 K HN 0.728 nan 8.250 nan 0.000 0.438 206 K N 3.249 123.559 120.400 -0.150 0.000 2.975 206 K HA -0.209 4.112 4.320 0.001 0.000 0.257 206 K C -0.992 175.524 176.600 -0.140 0.000 1.005 206 K CA 1.222 57.439 56.287 -0.117 0.000 0.738 206 K CB -1.202 31.247 32.500 -0.085 0.000 1.236 206 K HN 0.965 nan 8.250 nan 0.000 0.483 207 D N -0.349 119.945 120.400 -0.178 0.000 2.751 207 D HA -0.213 4.428 4.640 0.001 0.000 0.233 207 D C 0.738 176.968 176.300 -0.116 0.000 1.149 207 D CA 1.886 55.847 54.000 -0.066 0.000 0.682 207 D CB -0.633 40.150 40.800 -0.029 0.000 1.068 207 D HN 0.836 nan 8.370 nan 0.000 0.429 208 E N -1.553 118.390 120.200 -0.428 0.000 2.661 208 E HA -0.012 4.339 4.350 0.001 0.000 0.202 208 E C -0.291 176.138 176.600 -0.284 0.000 0.911 208 E CA -0.340 55.930 56.400 -0.217 0.000 1.581 208 E CB 0.763 30.428 29.700 -0.058 0.000 1.667 208 E HN 0.177 nan 8.360 nan 0.000 0.911 209 Y N 0.334 120.175 120.300 -0.765 0.000 2.376 209 Y HA 0.565 5.116 4.550 0.001 0.000 0.340 209 Y C -1.790 173.498 175.900 -1.020 0.000 0.965 209 Y CA -0.964 56.781 58.100 -0.592 0.000 1.078 209 Y CB 0.970 39.255 38.460 -0.292 0.000 1.193 209 Y HN -0.127 nan 8.280 nan 0.000 0.452 210 F N 3.464 122.845 119.950 -0.947 0.000 2.578 210 F HA 0.449 4.976 4.527 0.001 0.000 0.311 210 F C -0.585 174.740 175.800 -0.791 0.000 1.094 210 F CA -0.964 56.547 58.000 -0.814 0.000 0.923 210 F CB 2.246 40.689 39.000 -0.929 0.000 1.230 210 F HN 0.426 nan 8.300 nan 0.000 0.450 211 E N 3.387 123.410 120.200 -0.295 0.000 2.218 211 E HA 0.643 4.993 4.350 0.001 0.000 0.263 211 E C -1.746 174.862 176.600 0.013 0.000 0.879 211 E CA -0.473 55.830 56.400 -0.162 0.000 0.762 211 E CB 1.456 31.083 29.700 -0.121 0.000 1.166 211 E HN 0.603 nan 8.360 nan 0.000 0.415 212 L N 3.941 125.199 121.223 0.059 0.000 2.342 212 L HA 0.566 4.907 4.340 0.001 0.000 0.271 212 L C -1.052 175.908 176.870 0.151 0.000 1.008 212 L CA -1.179 53.732 54.840 0.119 0.000 0.818 212 L CB 1.587 43.722 42.059 0.127 0.000 1.296 212 L HN 0.587 nan 8.230 nan 0.000 0.427 213 Y N 1.451 121.767 120.300 0.028 0.000 2.421 213 Y HA 0.472 5.023 4.550 0.001 0.000 0.339 213 Y C -0.920 174.987 175.900 0.013 0.000 0.996 213 Y CA -0.525 57.580 58.100 0.008 0.000 1.046 213 Y CB 1.976 40.442 38.460 0.010 0.000 1.226 213 Y HN 0.604 nan 8.280 nan 0.000 0.445 214 E N 4.170 124.064 120.200 -0.510 0.000 2.292 214 E HA 0.802 5.153 4.350 0.001 0.000 0.272 214 E C -1.862 174.483 176.600 -0.426 0.000 0.881 214 E CA -0.972 55.246 56.400 -0.302 0.000 0.754 214 E CB 1.655 31.248 29.700 -0.179 0.000 1.201 214 E HN 0.783 nan 8.360 nan 0.000 0.425 215 A N 2.503 125.223 122.820 -0.166 0.000 2.365 215 A HA 0.788 5.108 4.320 0.001 0.000 0.318 215 A C -1.052 176.510 177.584 -0.037 0.000 1.091 215 A CA -0.566 51.425 52.037 -0.077 0.000 0.763 215 A CB 1.907 20.935 19.000 0.047 0.000 1.248 215 A HN 0.455 nan 8.150 nan 0.000 0.442 216 S N -0.058 115.633 115.700 -0.015 0.000 2.548 216 S HA 0.661 5.132 4.470 0.001 0.000 0.276 216 S C -1.119 173.486 174.600 0.008 0.000 1.129 216 S CA -0.493 57.692 58.200 -0.024 0.000 0.931 216 S CB 1.824 64.990 63.200 -0.058 0.000 1.068 216 S HN 0.797 nan 8.310 nan 0.000 0.480 217 V N 1.823 121.730 119.914 -0.013 0.000 2.638 217 V HA 0.783 4.904 4.120 0.001 0.000 0.306 217 V C -0.082 175.950 176.094 -0.103 0.000 1.052 217 V CA -0.810 61.487 62.300 -0.006 0.000 0.885 217 V CB 1.706 33.562 31.823 0.055 0.000 0.999 217 V HN 1.037 nan 8.190 nan 0.000 0.424 218 A N 5.773 128.431 122.820 -0.269 0.000 2.331 218 A HA 0.952 5.272 4.320 0.001 0.000 0.283 218 A C 0.076 177.504 177.584 -0.261 0.000 1.142 218 A CA -0.375 51.448 52.037 -0.356 0.000 0.812 218 A CB 0.533 18.976 19.000 -0.928 0.000 1.074 218 A HN 1.063 nan 8.150 nan 0.000 0.497 219 R N 0.939 121.343 120.500 -0.160 0.000 2.728 219 R HA 0.551 4.892 4.340 0.001 0.000 0.274 219 R C -1.689 174.576 176.300 -0.058 0.000 1.030 219 R CA -0.896 55.117 56.100 -0.144 0.000 0.876 219 R CB 0.600 30.902 30.300 0.003 0.000 1.259 219 R HN 0.507 nan 8.270 nan 0.000 0.468 220 Y N -0.120 120.314 120.300 0.224 0.000 2.480 220 Y HA 0.393 4.943 4.550 0.001 0.000 0.323 220 Y C 1.125 177.210 175.900 0.308 0.000 1.267 220 Y CA -0.581 57.727 58.100 0.346 0.000 1.336 220 Y CB 1.452 40.048 38.460 0.226 0.000 1.361 220 Y HN 0.630 nan 8.280 nan 0.000 0.518 221 S N 0.747 116.772 115.700 0.541 0.000 2.549 221 S HA -0.058 4.413 4.470 0.001 0.000 0.286 221 S C 0.551 175.229 174.600 0.129 0.000 1.314 221 S CA -0.597 57.701 58.200 0.163 0.000 1.062 221 S CB 0.107 63.413 63.200 0.177 0.000 0.865 221 S HN 0.631 nan 8.310 nan 0.000 0.498 222 D N 3.076 123.497 120.400 0.036 0.000 2.347 222 D HA 0.060 4.701 4.640 0.001 0.000 0.215 222 D C 0.456 176.775 176.300 0.032 0.000 0.976 222 D CA 0.413 54.438 54.000 0.041 0.000 0.884 222 D CB -0.075 40.732 40.800 0.010 0.000 0.915 222 D HN 0.487 nan 8.370 nan 0.000 0.526 223 L N 2.960 124.197 121.223 0.023 0.000 2.453 223 L HA 0.152 4.493 4.340 0.001 0.000 0.272 223 L C -1.669 175.219 176.870 0.030 0.000 1.182 223 L CA -1.386 53.466 54.840 0.019 0.000 0.858 223 L CB -0.062 42.004 42.059 0.012 0.000 1.120 223 L HN -0.140 nan 8.230 nan 0.000 0.474 224 P HA 0.115 nan 4.420 nan 0.000 0.274 224 P C -0.875 176.432 177.300 0.012 0.000 1.231 224 P CA -0.434 62.676 63.100 0.017 0.000 0.790 224 P CB 1.006 32.713 31.700 0.011 0.000 0.951 225 E N 1.271 121.475 120.200 0.007 0.000 2.277 225 E HA 0.226 4.576 4.350 0.001 0.000 0.274 225 E C -0.306 176.292 176.600 -0.003 0.000 1.022 225 E CA -0.736 55.664 56.400 -0.000 0.000 0.853 225 E CB 1.023 30.718 29.700 -0.009 0.000 1.086 225 E HN 0.284 nan 8.360 nan 0.000 0.397 226 K N 0.000 120.397 120.400 -0.005 0.000 2.780 226 K HA 0.000 4.321 4.320 0.001 0.000 0.191 226 K CA 0.000 56.283 56.287 -0.006 0.000 0.838 226 K CB 0.000 32.497 32.500 -0.005 0.000 1.064 226 K HN 0.000 nan 8.250 nan 0.000 0.543