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 1o5x_1_B DATA FIRST_RESID 3 DATA SEQUENCE RKYFVAANWK CNGTLESIKS LTNSFNNLDF DPSKLDVVVF PVSVHYDHTR DATA SEQUENCE KLLQSKFSTG IQNVSKFGNG SYTGEVSAEI AKDLNIEYVI IGHFERRKYF DATA SEQUENCE HETDEDVREK LQASLKNNLK AVVCFGESLE QREQNKTIEV ITKQVKAFVD DATA SEQUENCE LIDNFDNVIL VYEPLWAIGT GKTATPEQAQ LVHKEIRKIV KDTCGEKQAN DATA SEQUENCE QIRILYGGSV NTENCSSLIQ QEDIDGFLVG NASLKESFVD IIKSAM 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 R HA 0.000 nan 4.340 nan 0.000 0.208 3 R C 0.000 176.249 176.300 -0.084 0.000 0.893 3 R CA 0.000 56.089 56.100 -0.019 0.000 0.921 3 R CB 0.000 30.330 30.300 0.050 0.000 0.687 4 K N 2.817 123.217 120.400 0.001 0.000 2.349 4 K HA 0.171 4.504 4.320 0.022 0.000 0.288 4 K C -0.617 176.067 176.600 0.141 0.000 1.058 4 K CA -0.178 56.117 56.287 0.014 0.000 0.953 4 K CB 0.401 32.952 32.500 0.085 0.000 0.997 4 K HN 0.311 nan 8.250 nan 0.000 0.477 5 Y N 3.052 123.386 120.300 0.056 0.000 2.426 5 Y HA 0.135 4.698 4.550 0.022 0.000 0.344 5 Y C -0.108 175.861 175.900 0.115 0.000 1.256 5 Y CA -0.306 57.819 58.100 0.042 0.000 1.451 5 Y CB 0.336 38.775 38.460 -0.035 0.000 1.342 5 Y HN 0.479 nan 8.280 nan 0.000 0.600 6 F N 1.221 121.218 119.950 0.078 0.000 2.617 6 F HA 0.582 5.123 4.527 0.023 0.000 0.325 6 F C -1.736 174.043 175.800 -0.034 0.000 1.179 6 F CA -0.794 57.217 58.000 0.017 0.000 0.965 6 F CB 0.990 40.016 39.000 0.044 0.000 1.232 6 F HN 0.085 nan 8.300 nan 0.000 0.461 7 V N 5.576 125.447 119.914 -0.071 0.000 2.444 7 V HA 0.838 4.971 4.120 0.022 0.000 0.294 7 V C -0.441 175.696 176.094 0.072 0.000 1.022 7 V CA -0.551 61.800 62.300 0.086 0.000 0.850 7 V CB 1.318 33.135 31.823 -0.009 0.000 0.992 7 V HN 0.901 nan 8.190 nan 0.000 0.426 8 A N 3.831 126.831 122.820 0.300 0.000 2.365 8 A HA 0.936 5.270 4.320 0.022 0.000 0.318 8 A C -0.083 177.690 177.584 0.315 0.000 1.091 8 A CA -0.453 51.759 52.037 0.291 0.000 0.763 8 A CB 1.657 20.941 19.000 0.473 0.000 1.248 8 A HN 1.302 nan 8.150 nan 0.000 0.442 9 A N 2.409 125.311 122.820 0.135 0.000 2.280 9 A HA 0.537 4.871 4.320 0.022 0.000 0.320 9 A C -0.149 177.426 177.584 -0.014 0.000 1.366 9 A CA -0.550 51.387 52.037 -0.166 0.000 0.938 9 A CB -0.249 18.416 19.000 -0.558 0.000 1.157 9 A HN 0.715 nan 8.150 nan 0.000 0.536 10 N N 3.021 121.766 118.700 0.074 0.000 2.558 10 N HA 0.116 4.870 4.740 0.022 0.000 0.233 10 N C 0.103 175.734 175.510 0.202 0.000 1.038 10 N CA -0.664 52.437 53.050 0.086 0.000 0.934 10 N CB 0.144 38.636 38.487 0.009 0.000 1.175 10 N HN 0.673 nan 8.380 nan 0.000 0.512 11 W N 3.624 124.950 121.300 0.044 0.000 2.825 11 W HA 0.089 4.762 4.660 0.022 0.000 0.243 11 W C 1.070 177.598 176.519 0.016 0.000 1.293 11 W CA -0.226 57.128 57.345 0.016 0.000 1.403 11 W CB -0.581 28.899 29.460 0.035 0.000 1.134 11 W HN 0.535 nan 8.180 nan 0.000 0.666 12 K N -1.242 119.281 120.400 0.204 0.000 1.987 12 K HA -0.357 3.976 4.320 0.022 0.000 0.206 12 K C 0.299 176.973 176.600 0.122 0.000 1.587 12 K CA 1.351 57.694 56.287 0.092 0.000 0.589 12 K CB -1.663 30.867 32.500 0.050 0.000 0.682 12 K HN 0.037 nan 8.250 nan 0.000 0.876 13 C N 3.491 122.839 119.300 0.081 0.000 2.379 13 C HA 0.322 4.795 4.460 0.022 0.000 0.476 13 C C -0.873 174.157 174.990 0.067 0.000 1.068 13 C CA -0.347 58.713 59.018 0.069 0.000 1.406 13 C CB -2.135 25.628 27.740 0.039 0.000 1.496 13 C HN 0.357 nan 8.230 nan 0.000 0.551 14 N N 1.614 120.374 118.700 0.100 0.000 2.308 14 N HA 0.696 5.449 4.740 0.022 0.000 0.283 14 N C -0.586 174.952 175.510 0.047 0.000 1.105 14 N CA 0.099 53.173 53.050 0.039 0.000 0.840 14 N CB 2.206 40.676 38.487 -0.027 0.000 1.633 14 N HN 0.766 nan 8.380 nan 0.000 0.476 15 G N 0.051 108.845 108.800 -0.010 0.000 2.348 15 G HA2 0.175 4.149 3.960 0.022 0.000 0.606 15 G HA3 0.175 4.149 3.960 0.022 0.000 0.606 15 G C -0.928 173.949 174.900 -0.038 0.000 1.466 15 G CA -0.632 44.392 45.100 -0.126 0.000 0.950 15 G HN 0.675 nan 8.290 nan 0.000 0.657 16 T N -0.892 113.557 114.554 -0.175 0.000 2.926 16 T HA 0.684 5.048 4.350 0.022 0.000 0.289 16 T C 1.699 176.264 174.700 -0.224 0.000 1.054 16 T CA -0.389 61.636 62.100 -0.124 0.000 1.015 16 T CB 1.660 70.480 68.868 -0.080 0.000 1.167 16 T HN 0.678 nan 8.240 nan 0.000 0.526 17 L N 0.052 121.170 121.223 -0.176 0.000 2.043 17 L HA -0.088 4.265 4.340 0.022 0.000 0.212 17 L C 2.877 179.739 176.870 -0.013 0.000 1.075 17 L CA 1.955 56.674 54.840 -0.201 0.000 0.752 17 L CB -0.532 41.352 42.059 -0.292 0.000 0.891 17 L HN 0.814 nan 8.230 nan 0.000 0.432 18 E N 0.211 120.375 120.200 -0.061 0.000 2.107 18 E HA -0.167 4.196 4.350 0.022 0.000 0.191 18 E C 2.236 178.778 176.600 -0.096 0.000 0.982 18 E CA 1.466 57.836 56.400 -0.050 0.000 0.809 18 E CB -0.104 29.563 29.700 -0.055 0.000 0.756 18 E HN 0.443 nan 8.360 nan 0.000 0.459 19 S N -0.173 115.439 115.700 -0.147 0.000 2.402 19 S HA -0.097 4.386 4.470 0.022 0.000 0.229 19 S C 2.120 176.543 174.600 -0.295 0.000 1.021 19 S CA 1.067 59.139 58.200 -0.214 0.000 0.974 19 S CB -0.533 62.522 63.200 -0.240 0.000 0.800 19 S HN 0.344 nan 8.310 nan 0.000 0.484 20 I N 1.737 122.136 120.570 -0.286 0.000 2.353 20 I HA -0.096 4.088 4.170 0.022 0.000 0.248 20 I C 2.752 178.720 176.117 -0.248 0.000 1.119 20 I CA 1.265 62.368 61.300 -0.328 0.000 1.417 20 I CB -0.281 37.592 38.000 -0.213 0.000 1.078 20 I HN 0.351 nan 8.210 nan 0.000 0.421 21 K N 0.648 120.963 120.400 -0.142 0.000 2.032 21 K HA -0.239 4.094 4.320 0.022 0.000 0.209 21 K C 2.348 178.854 176.600 -0.157 0.000 1.048 21 K CA 2.019 58.218 56.287 -0.147 0.000 0.927 21 K CB -0.139 32.334 32.500 -0.045 0.000 0.712 21 K HN 0.128 nan 8.250 nan 0.000 0.441 22 S N 0.286 115.894 115.700 -0.153 0.000 2.383 22 S HA -0.104 4.379 4.470 0.022 0.000 0.227 22 S C 1.887 176.364 174.600 -0.204 0.000 1.026 22 S CA 0.883 58.997 58.200 -0.143 0.000 0.981 22 S CB -0.234 62.890 63.200 -0.126 0.000 0.818 22 S HN 0.361 nan 8.310 nan 0.000 0.472 23 L N 1.940 122.970 121.223 -0.321 0.000 2.027 23 L HA -0.019 4.334 4.340 0.022 0.000 0.206 23 L C 2.740 179.219 176.870 -0.651 0.000 1.074 23 L CA 2.628 57.165 54.840 -0.506 0.000 0.745 23 L CB -1.413 40.246 42.059 -0.666 0.000 0.898 23 L HN 0.580 nan 8.230 nan 0.000 0.433 24 T N -2.907 111.359 114.554 -0.480 0.000 2.788 24 T HA -0.225 4.138 4.350 0.022 0.000 0.268 24 T C 1.837 176.436 174.700 -0.169 0.000 1.044 24 T CA 1.570 63.456 62.100 -0.357 0.000 1.139 24 T CB -0.871 67.854 68.868 -0.239 0.000 0.867 24 T HN 0.391 nan 8.240 nan 0.000 0.454 25 N N 1.125 119.747 118.700 -0.130 0.000 2.104 25 N HA -0.109 4.644 4.740 0.022 0.000 0.190 25 N C 2.118 177.651 175.510 0.038 0.000 1.024 25 N CA 1.673 54.703 53.050 -0.033 0.000 0.853 25 N CB -0.732 37.728 38.487 -0.044 0.000 1.008 25 N HN 0.418 nan 8.380 nan 0.000 0.424 26 S N -1.118 114.594 115.700 0.020 0.000 2.368 26 S HA -0.065 4.418 4.470 0.022 0.000 0.225 26 S C 1.613 176.411 174.600 0.331 0.000 1.030 26 S CA 0.869 59.150 58.200 0.136 0.000 0.999 26 S CB -0.510 62.751 63.200 0.101 0.000 0.844 26 S HN 0.346 nan 8.310 nan 0.000 0.459 27 F N 2.532 122.543 119.950 0.100 0.000 2.126 27 F HA -0.008 4.532 4.527 0.022 0.000 0.299 27 F C 2.308 178.330 175.800 0.370 0.000 1.096 27 F CA 0.694 58.808 58.000 0.190 0.000 1.255 27 F CB -1.503 37.434 39.000 -0.106 0.000 0.997 27 F HN 0.260 nan 8.300 nan 0.000 0.479 28 N N 0.529 119.495 118.700 0.444 0.000 2.364 28 N HA -0.170 4.583 4.740 0.022 0.000 0.183 28 N C 1.257 176.953 175.510 0.309 0.000 1.022 28 N CA 0.878 54.189 53.050 0.434 0.000 0.883 28 N CB -0.867 37.764 38.487 0.239 0.000 0.965 28 N HN 0.474 nan 8.380 nan 0.000 0.438 29 N N 0.013 118.866 118.700 0.254 0.000 2.512 29 N HA -0.067 4.686 4.740 0.022 0.000 0.183 29 N C 0.045 175.663 175.510 0.180 0.000 1.073 29 N CA -0.152 53.003 53.050 0.174 0.000 0.911 29 N CB 0.147 38.719 38.487 0.141 0.000 0.964 29 N HN 0.093 nan 8.380 nan 0.000 0.447 30 L N 1.529 122.906 121.223 0.256 0.000 2.313 30 L HA 0.153 4.506 4.340 0.022 0.000 0.282 30 L C -0.552 176.442 176.870 0.206 0.000 1.092 30 L CA -0.256 54.719 54.840 0.224 0.000 0.831 30 L CB 0.652 42.863 42.059 0.253 0.000 1.159 30 L HN -0.109 nan 8.230 nan 0.000 0.442 31 D N 5.458 125.929 120.400 0.119 0.000 2.339 31 D HA 0.307 4.960 4.640 0.022 0.000 0.241 31 D C -0.909 175.441 176.300 0.082 0.000 1.183 31 D CA 0.101 54.121 54.000 0.034 0.000 0.859 31 D CB 0.027 40.836 40.800 0.014 0.000 1.067 31 D HN 0.310 nan 8.370 nan 0.000 0.484 32 F N 1.114 120.999 119.950 -0.107 0.000 2.629 32 F HA 0.503 5.043 4.527 0.022 0.000 0.316 32 F C -0.972 174.752 175.800 -0.126 0.000 1.081 32 F CA -1.304 56.625 58.000 -0.118 0.000 0.954 32 F CB 1.257 40.164 39.000 -0.155 0.000 1.337 32 F HN -0.027 nan 8.300 nan 0.000 0.474 33 D N 3.294 123.688 120.400 -0.009 0.000 2.373 33 D HA 0.338 4.991 4.640 0.022 0.000 0.227 33 D C -1.841 174.456 176.300 -0.005 0.000 1.091 33 D CA -2.693 51.242 54.000 -0.109 0.000 0.840 33 D CB 1.839 42.619 40.800 -0.034 0.000 1.060 33 D HN 0.357 nan 8.370 nan 0.000 0.502 34 P HA -0.092 nan 4.420 nan 0.000 0.234 34 P C 0.921 178.250 177.300 0.049 0.000 1.167 34 P CA 0.454 63.583 63.100 0.049 0.000 0.763 34 P CB 0.198 31.860 31.700 -0.064 0.000 0.835 35 S N -0.857 114.850 115.700 0.011 0.000 2.527 35 S HA 0.072 4.556 4.470 0.022 0.000 0.222 35 S C 1.706 176.326 174.600 0.033 0.000 0.985 35 S CA 0.297 58.511 58.200 0.022 0.000 0.921 35 S CB -0.482 62.719 63.200 0.002 0.000 0.772 35 S HN 0.168 nan 8.310 nan 0.000 0.529 36 K N 0.595 121.022 120.400 0.045 0.000 2.308 36 K HA 0.391 4.725 4.320 0.022 0.000 0.197 36 K C 0.344 176.974 176.600 0.051 0.000 1.049 36 K CA 0.383 56.692 56.287 0.037 0.000 0.991 36 K CB 0.233 32.754 32.500 0.036 0.000 0.836 36 K HN 0.566 nan 8.250 nan 0.000 0.500 37 L N -2.073 119.203 121.223 0.089 0.000 2.518 37 L HA 0.543 4.897 4.340 0.022 0.000 0.257 37 L C -1.935 174.967 176.870 0.053 0.000 0.980 37 L CA -1.224 53.661 54.840 0.076 0.000 0.837 37 L CB 2.084 44.175 42.059 0.054 0.000 1.410 37 L HN -0.270 nan 8.230 nan 0.000 0.410 38 D N 2.037 122.432 120.400 -0.009 0.000 2.225 38 D HA 0.531 5.184 4.640 0.022 0.000 0.248 38 D C -0.712 175.359 176.300 -0.381 0.000 1.096 38 D CA -0.048 53.856 54.000 -0.160 0.000 0.863 38 D CB 2.812 43.469 40.800 -0.239 0.000 1.156 38 D HN 0.373 nan 8.370 nan 0.000 0.450 39 V N 2.796 122.518 119.914 -0.321 0.000 2.443 39 V HA 0.300 4.433 4.120 0.022 0.000 0.293 39 V C -0.042 175.930 176.094 -0.204 0.000 1.021 39 V CA -0.755 61.347 62.300 -0.331 0.000 0.848 39 V CB 1.902 33.422 31.823 -0.505 0.000 0.998 39 V HN 0.253 nan 8.190 nan 0.000 0.424 40 V N 5.432 125.147 119.914 -0.331 0.000 2.540 40 V HA 0.562 4.695 4.120 0.022 0.000 0.302 40 V C -0.257 175.633 176.094 -0.341 0.000 1.035 40 V CA -0.722 61.324 62.300 -0.423 0.000 0.873 40 V CB 2.140 33.483 31.823 -0.800 0.000 0.992 40 V HN 0.559 nan 8.190 nan 0.000 0.428 41 V N 4.751 124.407 119.914 -0.431 0.000 2.435 41 V HA 0.501 4.635 4.120 0.022 0.000 0.290 41 V C -0.770 174.912 176.094 -0.688 0.000 1.030 41 V CA -0.334 61.631 62.300 -0.559 0.000 0.881 41 V CB 1.548 33.007 31.823 -0.607 0.000 0.983 41 V HN 0.736 nan 8.190 nan 0.000 0.445 42 F N 6.719 126.405 119.950 -0.440 0.000 2.363 42 F HA 0.420 4.961 4.527 0.023 0.000 0.366 42 F C -1.966 173.708 175.800 -0.211 0.000 1.083 42 F CA -2.130 55.746 58.000 -0.208 0.000 1.176 42 F CB 1.329 40.274 39.000 -0.090 0.000 1.432 42 F HN 0.345 nan 8.300 nan 0.000 0.482 43 P HA 0.151 nan 4.420 nan 0.000 0.276 43 P C -0.033 177.460 177.300 0.322 0.000 1.261 43 P CA -0.219 63.041 63.100 0.267 0.000 0.800 43 P CB 1.496 33.353 31.700 0.262 0.000 1.066 44 V N 1.152 121.284 119.914 0.363 0.000 3.032 44 V HA -0.103 4.030 4.120 0.022 0.000 0.307 44 V C 2.333 178.519 176.094 0.153 0.000 1.097 44 V CA 1.171 63.577 62.300 0.177 0.000 1.191 44 V CB -0.105 31.737 31.823 0.032 0.000 0.964 44 V HN 0.822 nan 8.190 nan 0.000 0.494 45 S N 3.411 119.161 115.700 0.084 0.000 2.365 45 S HA -0.188 4.296 4.470 0.022 0.000 0.225 45 S C 1.643 176.303 174.600 0.100 0.000 1.039 45 S CA 1.679 59.933 58.200 0.091 0.000 1.033 45 S CB -0.862 62.352 63.200 0.023 0.000 0.887 45 S HN 1.134 nan 8.310 nan 0.000 0.447 46 V N -0.832 119.080 119.914 -0.003 0.000 3.141 46 V HA 0.077 4.210 4.120 0.022 0.000 0.265 46 V C 1.696 177.840 176.094 0.082 0.000 1.126 46 V CA 1.476 63.770 62.300 -0.009 0.000 1.141 46 V CB -1.598 30.164 31.823 -0.103 0.000 0.743 46 V HN 0.648 nan 8.190 nan 0.000 0.492 47 H N -2.383 116.779 119.070 0.154 0.000 2.551 47 H HA 0.185 4.755 4.556 0.023 0.000 0.271 47 H C 1.706 177.158 175.328 0.208 0.000 0.984 47 H CA 0.535 56.693 56.048 0.184 0.000 1.164 47 H CB 0.240 30.135 29.762 0.221 0.000 1.437 47 H HN 0.542 nan 8.280 nan 0.000 0.550 48 Y N 1.757 122.182 120.300 0.208 0.000 2.097 48 Y HA -0.302 4.262 4.550 0.023 0.000 0.282 48 Y C 2.135 178.108 175.900 0.122 0.000 1.152 48 Y CA 2.135 60.316 58.100 0.134 0.000 1.136 48 Y CB -0.030 38.481 38.460 0.084 0.000 0.975 48 Y HN 0.155 nan 8.280 nan 0.000 0.498 49 D N -1.391 119.169 120.400 0.266 0.000 2.117 49 D HA -0.260 4.393 4.640 0.022 0.000 0.197 49 D C 2.251 178.608 176.300 0.095 0.000 0.987 49 D CA 1.640 55.739 54.000 0.166 0.000 0.829 49 D CB -0.453 40.462 40.800 0.192 0.000 0.961 49 D HN 0.570 nan 8.370 nan 0.000 0.460 50 H N -0.959 118.131 119.070 0.033 0.000 2.353 50 H HA -0.102 4.467 4.556 0.022 0.000 0.300 50 H C 1.556 176.856 175.328 -0.047 0.000 1.090 50 H CA 1.717 57.766 56.048 0.002 0.000 1.327 50 H CB 0.171 29.948 29.762 0.026 0.000 1.383 50 H HN 0.175 nan 8.280 nan 0.000 0.508 51 T N 0.348 114.871 114.554 -0.051 0.000 2.777 51 T HA -0.129 4.234 4.350 0.022 0.000 0.266 51 T C 2.085 176.632 174.700 -0.256 0.000 1.040 51 T CA 1.373 63.373 62.100 -0.168 0.000 1.141 51 T CB -0.178 68.628 68.868 -0.103 0.000 0.868 51 T HN 0.221 nan 8.240 nan 0.000 0.444 52 R N 1.518 121.805 120.500 -0.355 0.000 2.120 52 R HA 0.043 4.396 4.340 0.022 0.000 0.234 52 R C 2.100 178.311 176.300 -0.149 0.000 1.123 52 R CA 1.523 57.432 56.100 -0.319 0.000 0.975 52 R CB -0.234 29.795 30.300 -0.452 0.000 0.866 52 R HN 0.301 nan 8.270 nan 0.000 0.446 53 K N -0.316 120.015 120.400 -0.115 0.000 2.057 53 K HA -0.038 4.295 4.320 0.022 0.000 0.206 53 K C 1.962 178.510 176.600 -0.086 0.000 1.050 53 K CA 1.553 57.801 56.287 -0.065 0.000 0.935 53 K CB -0.113 32.370 32.500 -0.028 0.000 0.715 53 K HN 0.176 nan 8.250 nan 0.000 0.439 54 L N 0.899 122.028 121.223 -0.157 0.000 2.179 54 L HA -0.021 4.333 4.340 0.022 0.000 0.208 54 L C 0.870 177.681 176.870 -0.099 0.000 1.096 54 L CA 0.223 54.968 54.840 -0.159 0.000 0.779 54 L CB -0.156 41.731 42.059 -0.287 0.000 0.922 54 L HN 0.102 nan 8.230 nan 0.000 0.443 55 L N 0.439 121.601 121.223 -0.102 0.000 2.426 55 L HA 0.048 4.402 4.340 0.022 0.000 0.271 55 L C 0.504 177.435 176.870 0.102 0.000 1.169 55 L CA 0.017 54.838 54.840 -0.031 0.000 0.836 55 L CB 0.511 42.515 42.059 -0.092 0.000 1.112 55 L HN 0.190 nan 8.230 nan 0.000 0.465 56 Q N 0.986 120.934 119.800 0.247 0.000 2.454 56 Q HA 0.044 4.397 4.340 0.022 0.000 0.247 56 Q C 1.084 177.200 176.000 0.194 0.000 1.028 56 Q CA -0.266 55.654 55.803 0.195 0.000 0.910 56 Q CB 0.875 29.723 28.738 0.184 0.000 1.276 56 Q HN 0.658 nan 8.270 nan 0.000 0.489 57 S N 0.941 116.686 115.700 0.074 0.000 2.442 57 S HA -0.170 4.314 4.470 0.022 0.000 0.236 57 S C 1.496 176.097 174.600 0.001 0.000 1.007 57 S CA 1.384 59.609 58.200 0.041 0.000 0.965 57 S CB -0.096 63.107 63.200 0.005 0.000 0.773 57 S HN 0.551 nan 8.310 nan 0.000 0.504 58 K N 0.611 120.944 120.400 -0.112 0.000 2.209 58 K HA -0.062 4.271 4.320 0.022 0.000 0.204 58 K C -0.095 176.406 176.600 -0.165 0.000 1.048 58 K CA 0.727 56.825 56.287 -0.314 0.000 0.940 58 K CB -0.406 31.600 32.500 -0.825 0.000 0.729 58 K HN 0.258 nan 8.250 nan 0.000 0.451 59 F N 2.527 122.545 119.950 0.114 0.000 2.412 59 F HA 0.138 4.678 4.527 0.022 0.000 0.348 59 F C 0.655 176.486 175.800 0.052 0.000 1.102 59 F CA -0.636 57.461 58.000 0.162 0.000 1.196 59 F CB 1.282 40.360 39.000 0.130 0.000 1.144 59 F HN -0.093 nan 8.300 nan 0.000 0.541 60 S N 0.806 116.620 115.700 0.191 0.000 2.672 60 S HA 0.680 5.163 4.470 0.022 0.000 0.276 60 S C -0.046 174.551 174.600 -0.006 0.000 1.207 60 S CA -0.783 57.486 58.200 0.115 0.000 1.002 60 S CB 1.444 64.729 63.200 0.142 0.000 0.998 60 S HN 0.701 nan 8.310 nan 0.000 0.542 61 T N -1.489 113.072 114.554 0.012 0.000 2.883 61 T HA 0.891 5.255 4.350 0.022 0.000 0.296 61 T C -0.186 174.504 174.700 -0.016 0.000 1.117 61 T CA -0.789 61.239 62.100 -0.121 0.000 1.006 61 T CB 1.838 70.632 68.868 -0.123 0.000 1.191 61 T HN 0.869 nan 8.240 nan 0.000 0.508 62 G N -0.022 108.680 108.800 -0.162 0.000 2.606 62 G HA2 0.664 4.637 3.960 0.022 0.000 0.300 62 G HA3 0.664 4.637 3.960 0.022 0.000 0.300 62 G C -1.453 173.629 174.900 0.303 0.000 1.360 62 G CA -0.832 44.293 45.100 0.042 0.000 0.783 62 G HN 1.231 nan 8.290 nan 0.000 0.484 63 I N -2.771 118.046 120.570 0.412 0.000 2.910 63 I HA 0.564 4.748 4.170 0.022 0.000 0.310 63 I C 0.457 176.782 176.117 0.347 0.000 1.043 63 I CA -1.121 60.384 61.300 0.341 0.000 1.053 63 I CB 2.423 40.492 38.000 0.115 0.000 1.242 63 I HN 0.511 nan 8.210 nan 0.000 0.452 64 Q N 1.528 121.435 119.800 0.178 0.000 2.403 64 Q HA 0.234 4.587 4.340 0.022 0.000 0.203 64 Q C -0.130 175.860 176.000 -0.017 0.000 0.932 64 Q CA 0.311 56.128 55.803 0.023 0.000 0.945 64 Q CB 0.220 28.965 28.738 0.011 0.000 1.045 64 Q HN 0.712 nan 8.270 nan 0.000 0.511 65 N N -1.093 117.615 118.700 0.013 0.000 2.859 65 N HA 0.367 5.120 4.740 0.022 0.000 0.250 65 N C -2.187 173.321 175.510 -0.004 0.000 1.341 65 N CA -0.372 52.672 53.050 -0.010 0.000 0.881 65 N CB 2.134 40.601 38.487 -0.033 0.000 1.516 65 N HN -0.093 nan 8.380 nan 0.000 0.503 66 V N 0.561 120.463 119.914 -0.019 0.000 3.147 66 V HA 0.515 4.649 4.120 0.022 0.000 0.306 66 V C -0.516 175.553 176.094 -0.042 0.000 1.209 66 V CA -0.405 61.881 62.300 -0.024 0.000 1.023 66 V CB 2.054 33.865 31.823 -0.020 0.000 1.059 66 V HN 0.786 nan 8.190 nan 0.000 0.435 67 S N 2.322 118.000 115.700 -0.037 0.000 2.592 67 S HA 0.283 4.767 4.470 0.022 0.000 0.271 67 S C 0.957 175.476 174.600 -0.135 0.000 1.326 67 S CA 0.321 58.491 58.200 -0.050 0.000 1.024 67 S CB 0.879 64.083 63.200 0.007 0.000 0.921 67 S HN 0.899 nan 8.310 nan 0.000 0.527 68 K N 2.331 122.562 120.400 -0.282 0.000 2.426 68 K HA 0.128 4.461 4.320 0.022 0.000 0.193 68 K C -0.402 175.870 176.600 -0.547 0.000 1.028 68 K CA 0.319 56.345 56.287 -0.436 0.000 1.047 68 K CB -0.060 32.093 32.500 -0.579 0.000 0.821 68 K HN 0.459 nan 8.250 nan 0.000 0.513 69 F N 0.904 120.674 119.950 -0.299 0.000 2.497 69 F HA 0.460 4.997 4.527 0.017 0.000 0.331 69 F C 1.419 177.042 175.800 -0.295 0.000 1.060 69 F CA -0.903 56.810 58.000 -0.479 0.000 0.989 69 F CB 1.364 39.614 39.000 -1.249 0.000 1.245 69 F HN -0.021 nan 8.300 nan 0.000 0.486 70 G N 0.243 109.050 108.800 0.011 0.000 2.666 70 G HA2 0.170 4.144 3.960 0.022 0.000 0.207 70 G HA3 0.170 4.144 3.960 0.022 0.000 0.207 70 G C -0.652 174.323 174.900 0.125 0.000 1.481 70 G CA -0.916 44.215 45.100 0.053 0.000 1.071 70 G HN 0.686 nan 8.290 nan 0.000 0.572 71 N N -0.372 118.405 118.700 0.129 0.000 2.416 71 N HA 0.428 5.181 4.740 0.022 0.000 0.246 71 N C 0.498 176.151 175.510 0.237 0.000 1.260 71 N CA 1.004 54.147 53.050 0.154 0.000 0.897 71 N CB 0.677 39.215 38.487 0.086 0.000 1.110 71 N HN 0.923 nan 8.380 nan 0.000 0.439 72 G N -0.416 108.497 108.800 0.187 0.000 2.247 72 G HA2 -0.133 3.840 3.960 0.022 0.000 0.229 72 G HA3 -0.133 3.840 3.960 0.022 0.000 0.229 72 G C -1.152 173.632 174.900 -0.193 0.000 1.345 72 G CA -0.802 44.312 45.100 0.023 0.000 1.100 72 G HN 0.388 nan 8.290 nan 0.000 0.473 73 S N 1.148 116.478 115.700 -0.617 0.000 4.087 73 S HA 0.480 4.964 4.470 0.022 0.000 0.213 73 S C -1.057 172.951 174.600 -0.986 0.000 1.415 73 S CA 0.043 57.864 58.200 -0.632 0.000 0.893 73 S CB -0.701 62.206 63.200 -0.489 0.000 1.529 73 S HN 0.397 nan 8.310 nan 0.000 0.457 74 Y N 0.221 120.444 120.300 -0.128 0.000 2.511 74 Y HA 0.215 4.776 4.550 0.020 0.000 0.356 74 Y C 0.770 176.624 175.900 -0.077 0.000 1.002 74 Y CA -0.965 57.044 58.100 -0.153 0.000 1.127 74 Y CB 0.009 38.373 38.460 -0.159 0.000 1.137 74 Y HN 0.123 nan 8.280 nan 0.000 0.652 75 T N 1.373 115.919 114.554 -0.014 0.000 2.866 75 T HA 0.230 4.594 4.350 0.022 0.000 0.293 75 T C 1.277 175.987 174.700 0.017 0.000 1.005 75 T CA 1.927 64.021 62.100 -0.009 0.000 1.162 75 T CB 0.305 69.151 68.868 -0.035 0.000 0.968 75 T HN 1.049 nan 8.240 nan 0.000 0.530 76 G N 2.838 111.644 108.800 0.011 0.000 2.199 76 G HA2 -0.196 3.778 3.960 0.022 0.000 0.254 76 G HA3 -0.196 3.778 3.960 0.022 0.000 0.254 76 G C 0.054 174.961 174.900 0.012 0.000 0.982 76 G CA -0.199 44.902 45.100 0.001 0.000 0.632 76 G HN 0.628 nan 8.290 nan 0.000 0.529 77 E N -0.298 119.934 120.200 0.052 0.000 2.250 77 E HA 0.618 4.982 4.350 0.022 0.000 0.269 77 E C -0.068 176.557 176.600 0.043 0.000 1.018 77 E CA -0.598 55.837 56.400 0.058 0.000 0.873 77 E CB 2.045 31.821 29.700 0.125 0.000 1.134 77 E HN 0.218 nan 8.360 nan 0.000 0.403 78 V N 2.023 121.950 119.914 0.022 0.000 2.378 78 V HA 0.168 4.302 4.120 0.022 0.000 0.288 78 V C 0.313 176.412 176.094 0.008 0.000 1.016 78 V CA -0.698 61.607 62.300 0.008 0.000 0.840 78 V CB 1.238 33.053 31.823 -0.014 0.000 0.994 78 V HN 0.706 nan 8.190 nan 0.000 0.431 79 S N 4.108 119.819 115.700 0.018 0.000 2.603 79 S HA 0.528 5.011 4.470 0.022 0.000 0.268 79 S C 1.413 176.007 174.600 -0.010 0.000 1.317 79 S CA 0.075 58.281 58.200 0.010 0.000 1.012 79 S CB 1.660 64.878 63.200 0.031 0.000 0.926 79 S HN 1.020 nan 8.310 nan 0.000 0.539 80 A N 0.909 123.719 122.820 -0.017 0.000 1.972 80 A HA -0.055 4.278 4.320 0.022 0.000 0.219 80 A C 1.974 179.546 177.584 -0.020 0.000 1.169 80 A CA 1.652 53.675 52.037 -0.023 0.000 0.635 80 A CB -1.039 17.944 19.000 -0.028 0.000 0.810 80 A HN 0.881 nan 8.150 nan 0.000 0.446 81 E N 0.014 120.208 120.200 -0.008 0.000 2.077 81 E HA -0.103 4.260 4.350 0.022 0.000 0.193 81 E C 1.767 178.361 176.600 -0.010 0.000 0.989 81 E CA 1.104 57.501 56.400 -0.005 0.000 0.800 81 E CB -0.332 29.373 29.700 0.008 0.000 0.746 81 E HN 0.696 nan 8.360 nan 0.000 0.452 82 I N 0.439 121.003 120.570 -0.009 0.000 2.286 82 I HA -0.284 3.899 4.170 0.022 0.000 0.248 82 I C 2.238 178.329 176.117 -0.043 0.000 1.115 82 I CA 0.980 62.269 61.300 -0.018 0.000 1.392 82 I CB -0.265 37.728 38.000 -0.012 0.000 1.065 82 I HN 0.113 nan 8.210 nan 0.000 0.418 83 A N 0.742 123.530 122.820 -0.053 0.000 1.902 83 A HA -0.283 4.050 4.320 0.022 0.000 0.217 83 A C 2.379 179.922 177.584 -0.068 0.000 1.181 83 A CA 2.046 54.032 52.037 -0.085 0.000 0.623 83 A CB -0.555 18.401 19.000 -0.074 0.000 0.818 83 A HN 0.373 nan 8.150 nan 0.000 0.443 84 K N -0.287 120.087 120.400 -0.043 0.000 2.032 84 K HA -0.255 4.078 4.320 0.022 0.000 0.209 84 K C 1.734 178.320 176.600 -0.024 0.000 1.048 84 K CA 1.996 58.264 56.287 -0.032 0.000 0.927 84 K CB -0.310 32.176 32.500 -0.023 0.000 0.712 84 K HN 0.437 nan 8.250 nan 0.000 0.441 85 D N 0.152 120.540 120.400 -0.020 0.000 2.263 85 D HA -0.129 4.525 4.640 0.022 0.000 0.208 85 D C 1.531 177.826 176.300 -0.008 0.000 0.971 85 D CA 0.873 54.867 54.000 -0.010 0.000 0.867 85 D CB 0.127 40.923 40.800 -0.006 0.000 0.929 85 D HN 0.290 nan 8.370 nan 0.000 0.492 86 L N -0.527 120.681 121.223 -0.025 0.000 2.607 86 L HA 0.231 4.584 4.340 0.022 0.000 0.228 86 L C 0.148 177.019 176.870 0.003 0.000 1.123 86 L CA -0.043 54.788 54.840 -0.016 0.000 0.890 86 L CB -0.443 41.574 42.059 -0.071 0.000 1.103 86 L HN -0.001 nan 8.230 nan 0.000 0.468 87 N N 0.586 119.283 118.700 -0.005 0.000 2.727 87 N HA -0.198 4.555 4.740 0.022 0.000 0.249 87 N C -0.260 175.269 175.510 0.031 0.000 1.048 87 N CA 0.207 53.265 53.050 0.013 0.000 0.714 87 N CB -1.006 37.505 38.487 0.039 0.000 0.959 87 N HN 0.279 nan 8.380 nan 0.000 0.544 88 I N 0.664 121.203 120.570 -0.052 0.000 2.436 88 I HA -0.030 4.154 4.170 0.022 0.000 0.289 88 I C 1.683 177.792 176.117 -0.013 0.000 1.083 88 I CA 0.284 61.536 61.300 -0.080 0.000 1.372 88 I CB 0.980 38.790 38.000 -0.316 0.000 1.408 88 I HN 0.315 nan 8.210 nan 0.000 0.516 89 E N 5.827 126.054 120.200 0.045 0.000 2.076 89 E HA -0.066 4.297 4.350 0.022 0.000 0.190 89 E C -0.368 176.104 176.600 -0.214 0.000 0.979 89 E CA 0.920 57.260 56.400 -0.101 0.000 0.807 89 E CB 0.387 30.030 29.700 -0.094 0.000 0.761 89 E HN 0.546 nan 8.360 nan 0.000 0.454 90 Y N -0.459 119.897 120.300 0.094 0.000 2.562 90 Y HA 0.410 4.973 4.550 0.022 0.000 0.343 90 Y C -0.361 175.712 175.900 0.289 0.000 1.025 90 Y CA -1.168 57.055 58.100 0.205 0.000 1.082 90 Y CB 2.083 40.718 38.460 0.290 0.000 1.264 90 Y HN -0.166 nan 8.280 nan 0.000 0.478 91 V N 0.203 120.393 119.914 0.460 0.000 2.876 91 V HA 0.633 4.766 4.120 0.022 0.000 0.312 91 V C -0.756 175.459 176.094 0.202 0.000 1.085 91 V CA -1.205 61.283 62.300 0.315 0.000 0.945 91 V CB 1.845 33.744 31.823 0.127 0.000 1.017 91 V HN 0.655 nan 8.190 nan 0.000 0.428 92 I N 3.998 124.569 120.570 0.001 0.000 2.396 92 I HA 0.534 4.718 4.170 0.022 0.000 0.292 92 I C -0.444 175.633 176.117 -0.068 0.000 0.999 92 I CA -0.268 60.940 61.300 -0.154 0.000 1.310 92 I CB 1.361 39.159 38.000 -0.335 0.000 1.404 92 I HN 0.519 nan 8.210 nan 0.000 0.496 93 I N 4.136 124.659 120.570 -0.078 0.000 2.582 93 I HA 0.425 4.608 4.170 0.022 0.000 0.292 93 I C 0.777 176.851 176.117 -0.072 0.000 1.066 93 I CA -0.466 60.787 61.300 -0.078 0.000 1.053 93 I CB 1.963 39.886 38.000 -0.127 0.000 1.241 93 I HN 0.850 nan 8.210 nan 0.000 0.421 94 G N 3.070 111.855 108.800 -0.025 0.000 2.143 94 G HA2 -0.253 3.720 3.960 0.022 0.000 0.249 94 G HA3 -0.253 3.720 3.960 0.022 0.000 0.249 94 G C 0.416 175.329 174.900 0.021 0.000 0.981 94 G CA -0.048 45.050 45.100 -0.002 0.000 0.665 94 G HN 0.806 nan 8.290 nan 0.000 0.528 95 H N -0.221 118.827 119.070 -0.036 0.000 3.038 95 H HA 0.080 4.649 4.556 0.021 0.000 0.338 95 H C 1.585 176.936 175.328 0.039 0.000 1.041 95 H CA 0.812 56.852 56.048 -0.013 0.000 1.394 95 H CB 0.099 29.852 29.762 -0.015 0.000 1.357 95 H HN 0.333 nan 8.280 nan 0.000 0.600 96 F N 4.625 124.337 119.950 -0.397 0.000 2.192 96 F HA -0.194 4.348 4.527 0.024 0.000 0.301 96 F C 1.832 177.621 175.800 -0.018 0.000 1.079 96 F CA 1.794 59.677 58.000 -0.195 0.000 1.303 96 F CB -0.037 38.772 39.000 -0.319 0.000 1.024 96 F HN 0.653 nan 8.300 nan 0.000 0.494 97 E N 0.094 120.378 120.200 0.139 0.000 2.204 97 E HA -0.155 4.209 4.350 0.022 0.000 0.194 97 E C 2.239 178.832 176.600 -0.012 0.000 0.989 97 E CA 0.952 57.274 56.400 -0.129 0.000 0.824 97 E CB -0.111 29.776 29.700 0.311 0.000 0.756 97 E HN 0.464 nan 8.360 nan 0.000 0.477 98 R N 0.429 121.027 120.500 0.163 0.000 2.090 98 R HA 0.027 4.380 4.340 0.022 0.000 0.228 98 R C 2.210 178.566 176.300 0.095 0.000 1.110 98 R CA 0.691 56.949 56.100 0.264 0.000 0.973 98 R CB -0.172 30.260 30.300 0.220 0.000 0.869 98 R HN 0.120 nan 8.270 nan 0.000 0.440 99 R N 0.846 121.317 120.500 -0.048 0.000 2.115 99 R HA -0.090 4.263 4.340 0.022 0.000 0.230 99 R C 2.290 178.430 176.300 -0.266 0.000 1.111 99 R CA 1.189 57.225 56.100 -0.107 0.000 0.976 99 R CB -0.100 30.146 30.300 -0.090 0.000 0.870 99 R HN 0.152 nan 8.270 nan 0.000 0.445 100 K N 0.155 120.230 120.400 -0.543 0.000 2.029 100 K HA -0.086 4.248 4.320 0.022 0.000 0.205 100 K C 1.542 177.803 176.600 -0.565 0.000 1.042 100 K CA 1.179 57.028 56.287 -0.731 0.000 0.949 100 K CB 0.013 31.676 32.500 -1.395 0.000 0.740 100 K HN 0.150 nan 8.250 nan 0.000 0.442 101 Y N -1.288 118.737 120.300 -0.458 0.000 2.448 101 Y HA 0.053 4.615 4.550 0.021 0.000 0.289 101 Y C 0.996 176.417 175.900 -0.799 0.000 1.114 101 Y CA 0.194 57.862 58.100 -0.720 0.000 1.235 101 Y CB 0.431 38.198 38.460 -1.154 0.000 1.045 101 Y HN -0.007 nan 8.280 nan 0.000 0.554 102 F N -2.102 117.981 119.950 0.221 0.000 2.683 102 F HA 0.249 4.788 4.527 0.019 0.000 0.306 102 F C -0.100 175.831 175.800 0.218 0.000 1.102 102 F CA -0.459 57.642 58.000 0.169 0.000 1.244 102 F CB -0.019 39.041 39.000 0.101 0.000 1.029 102 F HN -0.018 nan 8.300 nan 0.000 0.545 103 H N 0.335 119.434 119.070 0.049 0.000 2.741 103 H HA -0.190 4.375 4.556 0.015 0.000 0.305 103 H C 0.052 175.408 175.328 0.046 0.000 1.169 103 H CA -0.116 55.947 56.048 0.024 0.000 1.144 103 H CB -1.931 27.852 29.762 0.035 0.000 1.397 103 H HN 0.456 nan 8.280 nan 0.000 0.409 104 E N 0.831 121.117 120.200 0.144 0.000 2.376 104 E HA 0.235 4.598 4.350 0.022 0.000 0.266 104 E C 1.047 177.674 176.600 0.045 0.000 1.009 104 E CA 0.608 57.062 56.400 0.090 0.000 0.902 104 E CB 0.888 30.640 29.700 0.086 0.000 0.972 104 E HN 0.507 nan 8.360 nan 0.000 0.439 105 T N -0.586 113.990 114.554 0.038 0.000 2.948 105 T HA 0.154 4.518 4.350 0.022 0.000 0.285 105 T C 0.686 175.405 174.700 0.032 0.000 1.019 105 T CA -0.909 61.208 62.100 0.029 0.000 1.013 105 T CB 1.252 70.137 68.868 0.028 0.000 1.117 105 T HN 0.156 nan 8.240 nan 0.000 0.533 106 D N 0.108 120.533 120.400 0.042 0.000 2.149 106 D HA -0.107 4.547 4.640 0.022 0.000 0.198 106 D C 1.826 178.156 176.300 0.051 0.000 0.990 106 D CA 1.435 55.473 54.000 0.065 0.000 0.839 106 D CB -0.159 40.675 40.800 0.058 0.000 0.948 106 D HN 0.806 nan 8.370 nan 0.000 0.460 107 E N 1.015 121.230 120.200 0.025 0.000 2.106 107 E HA -0.146 4.218 4.350 0.022 0.000 0.192 107 E C 1.334 177.923 176.600 -0.019 0.000 0.984 107 E CA 1.222 57.627 56.400 0.007 0.000 0.806 107 E CB -0.095 29.605 29.700 -0.001 0.000 0.750 107 E HN 0.104 nan 8.360 nan 0.000 0.458 108 D N -0.375 120.009 120.400 -0.026 0.000 2.117 108 D HA -0.127 4.527 4.640 0.022 0.000 0.197 108 D C 2.010 178.274 176.300 -0.060 0.000 0.987 108 D CA 1.235 55.196 54.000 -0.065 0.000 0.829 108 D CB -0.259 40.514 40.800 -0.045 0.000 0.961 108 D HN 0.132 nan 8.370 nan 0.000 0.460 109 V N 0.989 120.889 119.914 -0.023 0.000 2.295 109 V HA -0.243 3.891 4.120 0.022 0.000 0.246 109 V C 2.598 178.668 176.094 -0.039 0.000 1.049 109 V CA 1.684 63.958 62.300 -0.043 0.000 1.024 109 V CB -0.441 31.373 31.823 -0.015 0.000 0.648 109 V HN 0.145 nan 8.190 nan 0.000 0.447 110 R N 0.030 120.549 120.500 0.031 0.000 2.083 110 R HA -0.220 4.133 4.340 0.022 0.000 0.237 110 R C 2.304 178.597 176.300 -0.013 0.000 1.137 110 R CA 2.195 58.328 56.100 0.054 0.000 0.951 110 R CB -0.234 30.103 30.300 0.061 0.000 0.851 110 R HN 0.641 nan 8.270 nan 0.000 0.434 111 E N 0.004 120.172 120.200 -0.053 0.000 2.106 111 E HA -0.176 4.188 4.350 0.022 0.000 0.192 111 E C 2.025 178.559 176.600 -0.110 0.000 0.984 111 E CA 1.207 57.550 56.400 -0.094 0.000 0.806 111 E CB 0.084 29.693 29.700 -0.151 0.000 0.750 111 E HN 0.363 nan 8.360 nan 0.000 0.458 112 K N 0.488 120.819 120.400 -0.114 0.000 2.097 112 K HA -0.127 4.207 4.320 0.022 0.000 0.205 112 K C 2.186 178.734 176.600 -0.087 0.000 1.050 112 K CA 0.641 56.863 56.287 -0.108 0.000 0.938 112 K CB -0.113 32.325 32.500 -0.104 0.000 0.718 112 K HN 0.023 nan 8.250 nan 0.000 0.442 113 L N 1.812 122.983 121.223 -0.087 0.000 2.046 113 L HA -0.210 4.144 4.340 0.022 0.000 0.208 113 L C 2.452 179.292 176.870 -0.050 0.000 1.077 113 L CA 1.730 56.523 54.840 -0.079 0.000 0.747 113 L CB -0.502 41.503 42.059 -0.091 0.000 0.896 113 L HN 0.178 nan 8.230 nan 0.000 0.432 114 Q N -0.811 118.965 119.800 -0.040 0.000 2.061 114 Q HA -0.223 4.131 4.340 0.022 0.000 0.204 114 Q C 2.143 178.119 176.000 -0.039 0.000 0.984 114 Q CA 2.046 57.829 55.803 -0.032 0.000 0.846 114 Q CB -0.251 28.470 28.738 -0.030 0.000 0.902 114 Q HN 0.655 nan 8.270 nan 0.000 0.421 115 A N 0.234 123.023 122.820 -0.053 0.000 1.933 115 A HA -0.197 4.136 4.320 0.022 0.000 0.218 115 A C 2.204 179.763 177.584 -0.041 0.000 1.175 115 A CA 1.797 53.804 52.037 -0.050 0.000 0.628 115 A CB -0.764 18.196 19.000 -0.068 0.000 0.814 115 A HN 0.614 nan 8.150 nan 0.000 0.444 116 S N 0.429 116.102 115.700 -0.045 0.000 2.345 116 S HA -0.106 4.377 4.470 0.022 0.000 0.220 116 S C 1.878 176.456 174.600 -0.037 0.000 1.031 116 S CA 1.460 59.637 58.200 -0.038 0.000 0.996 116 S CB -0.878 62.300 63.200 -0.036 0.000 0.882 116 S HN 0.439 nan 8.310 nan 0.000 0.445 117 L N 1.653 122.853 121.223 -0.040 0.000 2.083 117 L HA -0.052 4.301 4.340 0.022 0.000 0.209 117 L C 2.851 179.702 176.870 -0.032 0.000 1.083 117 L CA 1.648 56.465 54.840 -0.040 0.000 0.752 117 L CB -0.562 41.472 42.059 -0.043 0.000 0.899 117 L HN 0.407 nan 8.230 nan 0.000 0.433 118 K N 0.333 120.717 120.400 -0.027 0.000 2.209 118 K HA -0.137 4.197 4.320 0.022 0.000 0.204 118 K C 1.194 177.783 176.600 -0.019 0.000 1.048 118 K CA 1.150 57.425 56.287 -0.020 0.000 0.940 118 K CB 0.087 32.577 32.500 -0.018 0.000 0.729 118 K HN 0.340 nan 8.250 nan 0.000 0.451 119 N N 1.306 119.992 118.700 -0.024 0.000 2.279 119 N HA -0.043 4.710 4.740 0.022 0.000 0.226 119 N C -0.658 174.834 175.510 -0.030 0.000 1.126 119 N CA 0.097 53.133 53.050 -0.023 0.000 0.846 119 N CB 0.205 38.678 38.487 -0.023 0.000 1.050 119 N HN 0.339 nan 8.380 nan 0.000 0.502 120 N N 0.772 119.452 118.700 -0.034 0.000 2.725 120 N HA -0.176 4.578 4.740 0.022 0.000 0.249 120 N C -1.007 174.466 175.510 -0.061 0.000 1.103 120 N CA 0.147 53.172 53.050 -0.043 0.000 0.707 120 N CB -1.059 37.407 38.487 -0.035 0.000 1.043 120 N HN 0.270 nan 8.380 nan 0.000 0.553 121 L N 0.843 122.030 121.223 -0.059 0.000 2.357 121 L HA 0.391 4.744 4.340 0.022 0.000 0.273 121 L C 0.622 177.442 176.870 -0.084 0.000 1.080 121 L CA -0.439 54.356 54.840 -0.074 0.000 0.803 121 L CB 1.158 43.194 42.059 -0.037 0.000 1.174 121 L HN 0.009 nan 8.230 nan 0.000 0.443 122 K N 1.717 122.028 120.400 -0.148 0.000 2.143 122 K HA 0.694 5.028 4.320 0.022 0.000 0.272 122 K C -0.594 176.066 176.600 0.100 0.000 1.001 122 K CA -0.489 55.740 56.287 -0.096 0.000 0.915 122 K CB 1.804 34.094 32.500 -0.349 0.000 1.047 122 K HN 0.687 nan 8.250 nan 0.000 0.458 123 A N 2.151 125.038 122.820 0.112 0.000 2.355 123 A HA 0.479 4.812 4.320 0.022 0.000 0.317 123 A C -0.832 176.806 177.584 0.089 0.000 1.094 123 A CA -0.734 51.360 52.037 0.096 0.000 0.764 123 A CB 1.164 20.152 19.000 -0.019 0.000 1.230 123 A HN 0.436 nan 8.150 nan 0.000 0.448 124 V N 3.590 123.555 119.914 0.085 0.000 2.294 124 V HA 0.326 4.459 4.120 0.022 0.000 0.272 124 V C -0.380 175.656 176.094 -0.097 0.000 1.027 124 V CA -0.343 61.945 62.300 -0.020 0.000 0.823 124 V CB 0.987 32.820 31.823 0.016 0.000 1.030 124 V HN 0.612 nan 8.190 nan 0.000 0.457 125 V N 4.465 124.305 119.914 -0.123 0.000 2.370 125 V HA 0.393 4.526 4.120 0.022 0.000 0.283 125 V C 0.102 176.142 176.094 -0.090 0.000 1.023 125 V CA -0.427 61.756 62.300 -0.194 0.000 0.857 125 V CB 1.461 32.995 31.823 -0.481 0.000 0.985 125 V HN 0.904 nan 8.190 nan 0.000 0.443 126 C N 5.957 125.193 119.300 -0.107 0.000 2.391 126 C HA 0.955 5.429 4.460 0.022 0.000 0.339 126 C C -0.153 174.817 174.990 -0.033 0.000 1.205 126 C CA -0.711 58.175 59.018 -0.219 0.000 1.937 126 C CB 0.234 27.827 27.740 -0.246 0.000 2.341 126 C HN 0.890 nan 8.230 nan 0.000 0.516 127 F N -0.591 119.334 119.950 -0.042 0.000 2.877 127 F HA 0.927 5.466 4.527 0.021 0.000 0.319 127 F C -0.131 175.666 175.800 -0.005 0.000 1.174 127 F CA -0.336 57.677 58.000 0.022 0.000 0.903 127 F CB 1.039 40.117 39.000 0.130 0.000 1.357 127 F HN 1.054 nan 8.300 nan 0.000 0.472 128 G N 0.360 109.300 108.800 0.233 0.000 2.352 128 G HA2 0.434 4.407 3.960 0.022 0.000 0.305 128 G HA3 0.434 4.407 3.960 0.022 0.000 0.305 128 G C -2.332 172.640 174.900 0.120 0.000 1.537 128 G CA -0.658 44.522 45.100 0.133 0.000 0.959 128 G HN 1.057 nan 8.290 nan 0.000 0.668 129 E N 0.133 120.434 120.200 0.168 0.000 2.222 129 E HA 0.698 5.061 4.350 0.022 0.000 0.272 129 E C 0.527 177.215 176.600 0.147 0.000 0.982 129 E CA -0.085 56.416 56.400 0.169 0.000 0.842 129 E CB 1.686 31.519 29.700 0.222 0.000 1.144 129 E HN 1.035 nan 8.360 nan 0.000 0.397 130 S N 1.963 117.754 115.700 0.153 0.000 2.645 130 S HA 0.073 4.556 4.470 0.022 0.000 0.266 130 S C 1.259 176.011 174.600 0.254 0.000 1.258 130 S CA -0.637 57.666 58.200 0.172 0.000 0.990 130 S CB 0.790 64.062 63.200 0.120 0.000 0.967 130 S HN 0.564 nan 8.310 nan 0.000 0.556 131 L N 1.107 122.478 121.223 0.247 0.000 2.013 131 L HA -0.144 4.209 4.340 0.022 0.000 0.212 131 L C 2.633 179.538 176.870 0.059 0.000 1.073 131 L CA 2.542 57.453 54.840 0.117 0.000 0.753 131 L CB -1.341 40.749 42.059 0.053 0.000 0.890 131 L HN 1.036 nan 8.230 nan 0.000 0.432 132 E N -1.001 119.237 120.200 0.063 0.000 2.072 132 E HA -0.274 4.090 4.350 0.022 0.000 0.191 132 E C 2.021 178.651 176.600 0.050 0.000 0.985 132 E CA 1.513 57.938 56.400 0.041 0.000 0.801 132 E CB -0.223 29.499 29.700 0.038 0.000 0.750 132 E HN 0.732 nan 8.360 nan 0.000 0.452 133 Q N 0.181 120.026 119.800 0.075 0.000 2.096 133 Q HA -0.187 4.167 4.340 0.022 0.000 0.204 133 Q C 2.412 178.463 176.000 0.086 0.000 0.982 133 Q CA 1.857 57.707 55.803 0.080 0.000 0.850 133 Q CB -0.201 28.598 28.738 0.101 0.000 0.901 133 Q HN 0.185 nan 8.270 nan 0.000 0.422 134 R N 1.054 121.622 120.500 0.113 0.000 2.075 134 R HA -0.141 4.213 4.340 0.022 0.000 0.232 134 R C 1.673 177.995 176.300 0.036 0.000 1.126 134 R CA 1.429 57.591 56.100 0.103 0.000 0.963 134 R CB 0.082 30.467 30.300 0.141 0.000 0.858 134 R HN 0.233 nan 8.270 nan 0.000 0.435 135 E N -0.003 120.202 120.200 0.008 0.000 2.338 135 E HA -0.165 4.198 4.350 0.022 0.000 0.197 135 E C 1.439 178.041 176.600 0.002 0.000 1.007 135 E CA 0.761 57.153 56.400 -0.014 0.000 0.849 135 E CB 0.189 29.872 29.700 -0.028 0.000 0.774 135 E HN 0.502 nan 8.360 nan 0.000 0.506 136 Q N 0.328 120.138 119.800 0.017 0.000 2.365 136 Q HA 0.049 4.402 4.340 0.022 0.000 0.203 136 Q C -0.349 175.664 176.000 0.022 0.000 0.929 136 Q CA -0.147 55.667 55.803 0.018 0.000 0.948 136 Q CB 0.303 29.054 28.738 0.022 0.000 1.043 136 Q HN 0.227 nan 8.270 nan 0.000 0.505 137 N N 0.793 119.509 118.700 0.027 0.000 2.754 137 N HA -0.190 4.564 4.740 0.022 0.000 0.248 137 N C -0.290 175.241 175.510 0.036 0.000 1.093 137 N CA 0.899 53.967 53.050 0.030 0.000 0.699 137 N CB -0.891 37.607 38.487 0.018 0.000 1.016 137 N HN 0.394 nan 8.380 nan 0.000 0.552 138 K N -0.444 119.985 120.400 0.048 0.000 2.373 138 K HA 0.144 4.477 4.320 0.022 0.000 0.202 138 K C 1.323 177.964 176.600 0.068 0.000 1.025 138 K CA 0.060 56.376 56.287 0.049 0.000 1.115 138 K CB 0.426 32.955 32.500 0.047 0.000 0.858 138 K HN 0.119 nan 8.250 nan 0.000 0.525 139 T N 1.913 116.520 114.554 0.088 0.000 2.665 139 T HA -0.148 4.215 4.350 0.022 0.000 0.268 139 T C 1.791 176.539 174.700 0.079 0.000 1.035 139 T CA 1.334 63.504 62.100 0.117 0.000 1.151 139 T CB -0.085 68.864 68.868 0.136 0.000 0.862 139 T HN 0.186 nan 8.240 nan 0.000 0.438 140 I N 0.558 121.155 120.570 0.045 0.000 2.286 140 I HA -0.093 4.090 4.170 0.022 0.000 0.245 140 I C 2.745 178.868 176.117 0.009 0.000 1.104 140 I CA 1.126 62.435 61.300 0.017 0.000 1.397 140 I CB -0.355 37.647 38.000 0.004 0.000 1.072 140 I HN 0.338 nan 8.210 nan 0.000 0.417 141 E N 1.156 121.365 120.200 0.015 0.000 2.085 141 E HA -0.219 4.145 4.350 0.022 0.000 0.194 141 E C 2.256 178.863 176.600 0.011 0.000 0.994 141 E CA 1.788 58.192 56.400 0.006 0.000 0.801 141 E CB 0.102 29.809 29.700 0.011 0.000 0.743 141 E HN 0.273 nan 8.360 nan 0.000 0.453 142 V N 1.145 121.082 119.914 0.038 0.000 2.307 142 V HA -0.251 3.882 4.120 0.022 0.000 0.245 142 V C 2.449 178.574 176.094 0.052 0.000 1.045 142 V CA 1.785 64.118 62.300 0.055 0.000 1.024 142 V CB -0.384 31.494 31.823 0.092 0.000 0.651 142 V HN 0.341 nan 8.190 nan 0.000 0.449 143 I N -0.151 120.459 120.570 0.066 0.000 2.394 143 I HA -0.204 3.979 4.170 0.022 0.000 0.251 143 I C 2.504 178.557 176.117 -0.107 0.000 1.136 143 I CA 1.542 62.870 61.300 0.047 0.000 1.425 143 I CB -0.508 37.557 38.000 0.109 0.000 1.079 143 I HN 0.326 nan 8.210 nan 0.000 0.425 144 T N 0.508 115.011 114.554 -0.085 0.000 2.708 144 T HA -0.244 4.120 4.350 0.022 0.000 0.266 144 T C 1.945 176.555 174.700 -0.150 0.000 1.037 144 T CA 1.527 63.549 62.100 -0.129 0.000 1.146 144 T CB -0.170 68.648 68.868 -0.083 0.000 0.865 144 T HN 0.315 nan 8.240 nan 0.000 0.435 145 K N 0.802 121.146 120.400 -0.092 0.000 2.026 145 K HA -0.137 4.196 4.320 0.022 0.000 0.208 145 K C 2.408 178.944 176.600 -0.107 0.000 1.048 145 K CA 1.325 57.563 56.287 -0.082 0.000 0.929 145 K CB -0.089 32.390 32.500 -0.035 0.000 0.713 145 K HN 0.383 nan 8.250 nan 0.000 0.439 146 Q N 0.071 119.819 119.800 -0.087 0.000 2.084 146 Q HA -0.135 4.219 4.340 0.022 0.000 0.202 146 Q C 2.157 178.012 176.000 -0.241 0.000 0.978 146 Q CA 1.633 57.402 55.803 -0.057 0.000 0.844 146 Q CB 0.034 28.809 28.738 0.062 0.000 0.898 146 Q HN 0.170 nan 8.270 nan 0.000 0.426 147 V N 1.235 120.832 119.914 -0.528 0.000 2.358 147 V HA -0.220 3.914 4.120 0.022 0.000 0.246 147 V C 1.925 177.473 176.094 -0.911 0.000 1.047 147 V CA 1.622 63.353 62.300 -0.948 0.000 1.035 147 V CB -0.362 30.977 31.823 -0.807 0.000 0.658 147 V HN 0.271 nan 8.190 nan 0.000 0.452 148 K N 0.231 120.340 120.400 -0.484 0.000 2.442 148 K HA -0.031 4.303 4.320 0.022 0.000 0.198 148 K C 2.105 178.534 176.600 -0.283 0.000 1.042 148 K CA 0.984 57.065 56.287 -0.344 0.000 0.958 148 K CB -0.264 32.114 32.500 -0.204 0.000 0.766 148 K HN 0.490 nan 8.250 nan 0.000 0.474 149 A N 0.899 123.567 122.820 -0.254 0.000 2.070 149 A HA -0.138 4.196 4.320 0.022 0.000 0.220 149 A C 1.609 179.187 177.584 -0.010 0.000 1.159 149 A CA 1.286 53.279 52.037 -0.073 0.000 0.656 149 A CB -0.366 18.668 19.000 0.057 0.000 0.800 149 A HN 0.501 nan 8.150 nan 0.000 0.453 150 F N -5.182 114.727 119.950 -0.068 0.000 2.912 150 F HA 0.347 4.886 4.527 0.020 0.000 0.357 150 F C 1.211 176.978 175.800 -0.055 0.000 1.003 150 F CA 0.144 58.110 58.000 -0.056 0.000 1.132 150 F CB -0.015 38.956 39.000 -0.049 0.000 1.055 150 F HN -0.122 nan 8.300 nan 0.000 0.572 151 V N 2.993 122.578 119.914 -0.548 0.000 2.759 151 V HA -0.203 3.930 4.120 0.022 0.000 0.256 151 V C 2.053 178.116 176.094 -0.051 0.000 1.080 151 V CA 2.684 64.808 62.300 -0.294 0.000 1.101 151 V CB -0.608 30.965 31.823 -0.415 0.000 0.698 151 V HN 0.602 nan 8.190 nan 0.000 0.477 152 D N -0.676 119.692 120.400 -0.054 0.000 2.348 152 D HA -0.156 4.498 4.640 0.022 0.000 0.216 152 D C 1.829 178.143 176.300 0.023 0.000 0.970 152 D CA 0.733 54.734 54.000 0.003 0.000 0.889 152 D CB -0.227 40.564 40.800 -0.015 0.000 0.912 152 D HN 0.504 nan 8.370 nan 0.000 0.524 153 L N 0.350 121.590 121.223 0.027 0.000 2.376 153 L HA 0.108 4.461 4.340 0.022 0.000 0.219 153 L C 1.237 178.093 176.870 -0.024 0.000 1.133 153 L CA 0.167 55.018 54.840 0.018 0.000 0.816 153 L CB -0.222 41.862 42.059 0.040 0.000 0.933 153 L HN -0.080 nan 8.230 nan 0.000 0.449 154 I N 1.846 122.374 120.570 -0.069 0.000 2.517 154 I HA -0.069 4.114 4.170 0.022 0.000 0.285 154 I C 0.632 176.595 176.117 -0.256 0.000 1.106 154 I CA 0.078 61.208 61.300 -0.283 0.000 1.402 154 I CB 0.625 38.261 38.000 -0.608 0.000 1.399 154 I HN 0.171 nan 8.210 nan 0.000 0.535 155 D N 4.039 124.324 120.400 -0.191 0.000 2.433 155 D HA 0.032 4.686 4.640 0.022 0.000 0.211 155 D C 0.143 176.434 176.300 -0.015 0.000 1.114 155 D CA -0.154 53.822 54.000 -0.039 0.000 0.837 155 D CB 0.121 40.919 40.800 -0.003 0.000 0.984 155 D HN 0.552 nan 8.370 nan 0.000 0.505 156 N N -0.504 118.097 118.700 -0.164 0.000 2.519 156 N HA 0.212 4.965 4.740 0.022 0.000 0.291 156 N C -1.106 174.300 175.510 -0.173 0.000 1.107 156 N CA -0.565 52.467 53.050 -0.030 0.000 0.904 156 N CB 0.794 39.277 38.487 -0.008 0.000 1.500 156 N HN -0.225 nan 8.380 nan 0.000 0.510 157 F N 1.085 121.057 119.950 0.037 0.000 2.773 157 F HA 0.193 4.733 4.527 0.022 0.000 0.304 157 F C 1.131 176.961 175.800 0.050 0.000 1.129 157 F CA -0.088 57.938 58.000 0.042 0.000 1.378 157 F CB 0.366 39.386 39.000 0.034 0.000 1.095 157 F HN 0.533 nan 8.300 nan 0.000 0.565 158 D N -0.715 119.767 120.400 0.136 0.000 2.305 158 D HA -0.031 4.623 4.640 0.022 0.000 0.206 158 D C 1.411 177.765 176.300 0.091 0.000 0.974 158 D CA 0.645 54.716 54.000 0.118 0.000 0.871 158 D CB -0.063 40.805 40.800 0.114 0.000 0.947 158 D HN 0.193 nan 8.370 nan 0.000 0.516 159 N N -0.070 118.645 118.700 0.025 0.000 2.299 159 N HA 0.043 4.797 4.740 0.022 0.000 0.187 159 N C -0.291 175.217 175.510 -0.002 0.000 1.099 159 N CA 0.161 53.217 53.050 0.011 0.000 0.867 159 N CB 1.606 40.072 38.487 -0.035 0.000 0.974 159 N HN -0.028 nan 8.380 nan 0.000 0.477 160 V N 1.566 121.455 119.914 -0.041 0.000 2.540 160 V HA 0.475 4.608 4.120 0.022 0.000 0.302 160 V C -0.561 175.516 176.094 -0.028 0.000 1.035 160 V CA -0.794 61.481 62.300 -0.042 0.000 0.873 160 V CB 2.122 33.891 31.823 -0.090 0.000 0.992 160 V HN -0.144 nan 8.190 nan 0.000 0.428 161 I N 5.267 125.801 120.570 -0.061 0.000 2.436 161 I HA 0.462 4.645 4.170 0.022 0.000 0.289 161 I C -0.241 175.831 176.117 -0.075 0.000 1.010 161 I CA -0.087 61.118 61.300 -0.159 0.000 1.098 161 I CB 1.736 39.427 38.000 -0.515 0.000 1.266 161 I HN 0.364 nan 8.210 nan 0.000 0.434 162 L N 5.993 127.226 121.223 0.017 0.000 2.379 162 L HA 0.696 5.050 4.340 0.022 0.000 0.269 162 L C -0.654 176.185 176.870 -0.052 0.000 1.084 162 L CA -0.997 53.924 54.840 0.136 0.000 0.802 162 L CB 1.421 43.690 42.059 0.350 0.000 1.175 162 L HN 0.235 nan 8.230 nan 0.000 0.448 163 V N 1.629 121.397 119.914 -0.242 0.000 2.525 163 V HA 0.179 4.313 4.120 0.022 0.000 0.299 163 V C -1.018 174.623 176.094 -0.754 0.000 1.034 163 V CA -0.656 61.421 62.300 -0.371 0.000 0.863 163 V CB 1.634 33.277 31.823 -0.301 0.000 0.999 163 V HN 0.454 nan 8.190 nan 0.000 0.423 164 Y N 4.128 124.025 120.300 -0.672 0.000 2.452 164 Y HA 0.565 5.128 4.550 0.022 0.000 0.348 164 Y C 0.148 175.729 175.900 -0.533 0.000 0.985 164 Y CA -0.729 56.975 58.100 -0.660 0.000 1.214 164 Y CB 0.928 39.160 38.460 -0.379 0.000 1.136 164 Y HN 0.805 nan 8.280 nan 0.000 0.523 165 E N 9.132 128.730 120.200 -1.004 0.000 2.267 165 E HA 0.443 4.807 4.350 0.022 0.000 0.248 165 E C -2.963 172.926 176.600 -1.185 0.000 0.899 165 E CA -2.813 52.963 56.400 -1.040 0.000 0.764 165 E CB 1.107 30.371 29.700 -0.726 0.000 1.227 165 E HN 0.314 nan 8.360 nan 0.000 0.421 166 P HA -0.030 nan 4.420 nan 0.000 0.263 166 P C 0.634 177.190 177.300 -1.240 0.000 1.195 166 P CA 0.238 62.468 63.100 -1.450 0.000 0.762 166 P CB 0.696 31.291 31.700 -1.842 0.000 0.799 167 L N 2.975 123.676 121.223 -0.869 0.000 2.131 167 L HA -0.116 4.237 4.340 0.022 0.000 0.210 167 L C 2.190 178.656 176.870 -0.673 0.000 1.092 167 L CA 1.362 55.710 54.840 -0.820 0.000 0.759 167 L CB -0.866 40.852 42.059 -0.569 0.000 0.903 167 L HN 0.560 nan 8.230 nan 0.000 0.435 168 W N -0.136 120.986 121.300 -0.296 0.000 2.825 168 W HA 0.158 4.831 4.660 0.021 0.000 0.243 168 W C 1.492 177.909 176.519 -0.169 0.000 1.293 168 W CA 0.471 57.701 57.345 -0.192 0.000 1.403 168 W CB -0.616 28.786 29.460 -0.097 0.000 1.134 168 W HN 0.122 nan 8.180 nan 0.000 0.666 169 A N 0.874 123.397 122.820 -0.495 0.000 2.387 169 A HA 0.307 4.641 4.320 0.022 0.000 0.234 169 A C 0.531 177.950 177.584 -0.275 0.000 1.253 169 A CA -0.264 51.600 52.037 -0.288 0.000 0.894 169 A CB -0.453 18.297 19.000 -0.417 0.000 0.963 169 A HN 0.195 nan 8.150 nan 0.000 0.508 170 I N 0.433 120.791 120.570 -0.353 0.000 2.301 170 I HA 0.393 4.577 4.170 0.022 0.000 0.292 170 I C 1.405 177.456 176.117 -0.111 0.000 1.046 170 I CA 0.471 61.606 61.300 -0.275 0.000 1.282 170 I CB 0.743 38.494 38.000 -0.415 0.000 1.409 170 I HN 0.378 nan 8.210 nan 0.000 0.484 171 G N 4.142 112.919 108.800 -0.038 0.000 2.189 171 G HA2 -0.348 3.626 3.960 0.022 0.000 0.267 171 G HA3 -0.348 3.626 3.960 0.022 0.000 0.267 171 G C 0.834 175.749 174.900 0.025 0.000 0.975 171 G CA 0.854 45.965 45.100 0.018 0.000 0.644 171 G HN 0.672 nan 8.290 nan 0.000 0.537 172 T N -2.814 111.749 114.554 0.015 0.000 3.044 172 T HA 0.435 4.798 4.350 0.022 0.000 0.250 172 T C 2.504 177.235 174.700 0.052 0.000 1.081 172 T CA 1.567 63.692 62.100 0.041 0.000 1.040 172 T CB 0.388 69.294 68.868 0.063 0.000 0.962 172 T HN 2.105 nan 8.240 nan 0.000 0.506 173 G N 1.809 110.638 108.800 0.047 0.000 2.189 173 G HA2 -0.338 3.635 3.960 0.022 0.000 0.267 173 G HA3 -0.338 3.635 3.960 0.022 0.000 0.267 173 G C 0.086 175.035 174.900 0.082 0.000 0.975 173 G CA 0.523 45.655 45.100 0.054 0.000 0.644 173 G HN 0.868 nan 8.290 nan 0.000 0.537 174 K N 1.354 121.825 120.400 0.119 0.000 2.266 174 K HA 0.537 4.870 4.320 0.022 0.000 0.274 174 K C 0.538 177.303 176.600 0.274 0.000 1.090 174 K CA 0.205 56.605 56.287 0.189 0.000 0.925 174 K CB 0.407 33.047 32.500 0.232 0.000 1.225 174 K HN 0.243 nan 8.250 nan 0.000 0.458 175 T N 1.464 116.157 114.554 0.231 0.000 2.944 175 T HA 0.582 4.945 4.350 0.022 0.000 0.284 175 T C -0.023 174.898 174.700 0.370 0.000 1.010 175 T CA -0.705 61.566 62.100 0.284 0.000 1.025 175 T CB 1.191 70.201 68.868 0.237 0.000 1.079 175 T HN 0.597 nan 8.240 nan 0.000 0.516 176 A N 2.714 125.780 122.820 0.411 0.000 2.531 176 A HA 0.476 4.810 4.320 0.022 0.000 0.236 176 A C 1.128 178.815 177.584 0.173 0.000 1.062 176 A CA 0.115 52.423 52.037 0.452 0.000 0.760 176 A CB -0.768 18.496 19.000 0.441 0.000 0.995 176 A HN 1.276 nan 8.150 nan 0.000 0.501 177 T N 0.879 115.530 114.554 0.163 0.000 2.906 177 T HA 0.210 4.574 4.350 0.022 0.000 0.320 177 T C -1.802 172.892 174.700 -0.011 0.000 1.088 177 T CA -0.539 61.593 62.100 0.052 0.000 1.120 177 T CB 0.271 69.162 68.868 0.038 0.000 1.000 177 T HN 0.388 nan 8.240 nan 0.000 0.550 178 P HA -0.088 nan 4.420 nan 0.000 0.216 178 P C 1.313 178.572 177.300 -0.068 0.000 1.150 178 P CA 1.110 64.142 63.100 -0.114 0.000 0.843 178 P CB 0.051 31.699 31.700 -0.087 0.000 0.787 179 E N -0.568 119.618 120.200 -0.023 0.000 2.077 179 E HA -0.195 4.169 4.350 0.022 0.000 0.193 179 E C 2.160 178.777 176.600 0.028 0.000 0.989 179 E CA 1.177 57.576 56.400 -0.002 0.000 0.800 179 E CB -0.749 28.953 29.700 0.005 0.000 0.746 179 E HN 0.372 nan 8.360 nan 0.000 0.452 180 Q N -0.200 119.638 119.800 0.063 0.000 2.124 180 Q HA -0.087 4.266 4.340 0.022 0.000 0.202 180 Q C 2.166 178.262 176.000 0.161 0.000 0.977 180 Q CA 1.334 57.213 55.803 0.127 0.000 0.850 180 Q CB -0.142 28.712 28.738 0.194 0.000 0.901 180 Q HN 0.315 nan 8.270 nan 0.000 0.429 181 A N 0.625 123.521 122.820 0.126 0.000 1.897 181 A HA -0.227 4.106 4.320 0.022 0.000 0.215 181 A C 2.025 179.667 177.584 0.095 0.000 1.181 181 A CA 1.456 53.602 52.037 0.182 0.000 0.620 181 A CB -0.489 18.487 19.000 -0.039 0.000 0.821 181 A HN 0.264 nan 8.150 nan 0.000 0.443 182 Q N 0.385 120.167 119.800 -0.030 0.000 2.112 182 Q HA -0.144 4.210 4.340 0.022 0.000 0.206 182 Q C 1.766 177.795 176.000 0.048 0.000 0.987 182 Q CA 2.043 57.828 55.803 -0.030 0.000 0.858 182 Q CB -0.690 28.024 28.738 -0.040 0.000 0.905 182 Q HN 0.631 nan 8.270 nan 0.000 0.420 183 L N -0.788 120.463 121.223 0.046 0.000 2.083 183 L HA -0.162 4.191 4.340 0.022 0.000 0.209 183 L C 2.318 179.206 176.870 0.030 0.000 1.083 183 L CA 1.012 55.876 54.840 0.040 0.000 0.752 183 L CB -0.445 41.637 42.059 0.038 0.000 0.899 183 L HN 0.138 nan 8.230 nan 0.000 0.433 184 V N -1.120 118.803 119.914 0.015 0.000 2.358 184 V HA -0.276 3.857 4.120 0.022 0.000 0.246 184 V C 2.340 178.389 176.094 -0.075 0.000 1.047 184 V CA 1.648 63.868 62.300 -0.133 0.000 1.035 184 V CB -0.773 30.744 31.823 -0.510 0.000 0.658 184 V HN 0.408 nan 8.190 nan 0.000 0.452 185 H N 0.381 119.393 119.070 -0.096 0.000 2.353 185 H HA -0.147 4.423 4.556 0.023 0.000 0.300 185 H C 2.266 177.596 175.328 0.002 0.000 1.090 185 H CA 1.903 57.944 56.048 -0.012 0.000 1.327 185 H CB -0.216 29.570 29.762 0.041 0.000 1.383 185 H HN 0.353 nan 8.280 nan 0.000 0.508 186 K N 0.486 120.959 120.400 0.122 0.000 2.063 186 K HA -0.182 4.152 4.320 0.022 0.000 0.208 186 K C 1.652 178.268 176.600 0.027 0.000 1.048 186 K CA 1.533 57.857 56.287 0.062 0.000 0.928 186 K CB 0.211 32.737 32.500 0.043 0.000 0.713 186 K HN 0.206 nan 8.250 nan 0.000 0.442 187 E N 0.616 120.821 120.200 0.007 0.000 2.152 187 E HA -0.103 4.261 4.350 0.022 0.000 0.192 187 E C 2.046 178.631 176.600 -0.026 0.000 0.983 187 E CA 0.776 57.167 56.400 -0.015 0.000 0.818 187 E CB -0.091 29.593 29.700 -0.027 0.000 0.758 187 E HN 0.420 nan 8.360 nan 0.000 0.467 188 I N 0.625 121.180 120.570 -0.025 0.000 2.179 188 I HA -0.270 3.913 4.170 0.022 0.000 0.242 188 I C 2.740 178.855 176.117 -0.003 0.000 1.088 188 I CA 1.124 62.414 61.300 -0.015 0.000 1.357 188 I CB -0.226 37.794 38.000 0.034 0.000 1.051 188 I HN -0.004 nan 8.210 nan 0.000 0.409 189 R N 1.048 121.561 120.500 0.021 0.000 2.096 189 R HA -0.228 4.125 4.340 0.022 0.000 0.235 189 R C 2.290 178.588 176.300 -0.002 0.000 1.127 189 R CA 1.471 57.586 56.100 0.026 0.000 0.968 189 R CB -0.060 30.267 30.300 0.044 0.000 0.861 189 R HN 0.059 nan 8.270 nan 0.000 0.440 190 K N 0.875 121.269 120.400 -0.010 0.000 2.063 190 K HA -0.116 4.217 4.320 0.022 0.000 0.208 190 K C 1.710 178.286 176.600 -0.040 0.000 1.048 190 K CA 1.567 57.840 56.287 -0.024 0.000 0.928 190 K CB -0.257 32.231 32.500 -0.020 0.000 0.713 190 K HN 0.213 nan 8.250 nan 0.000 0.442 191 I N -0.234 120.305 120.570 -0.052 0.000 2.179 191 I HA -0.259 3.925 4.170 0.022 0.000 0.242 191 I C 2.029 178.102 176.117 -0.074 0.000 1.088 191 I CA 0.920 62.173 61.300 -0.078 0.000 1.357 191 I CB -0.253 37.676 38.000 -0.118 0.000 1.051 191 I HN -0.066 nan 8.210 nan 0.000 0.409 192 V N 1.278 121.161 119.914 -0.052 0.000 2.343 192 V HA -0.341 3.793 4.120 0.022 0.000 0.247 192 V C 3.030 179.093 176.094 -0.051 0.000 1.051 192 V CA 2.532 64.819 62.300 -0.022 0.000 1.036 192 V CB -1.372 30.474 31.823 0.038 0.000 0.654 192 V HN 0.552 nan 8.190 nan 0.000 0.451 193 K N 0.078 120.444 120.400 -0.056 0.000 2.001 193 K HA -0.328 4.005 4.320 0.022 0.000 0.214 193 K C 1.852 178.413 176.600 -0.064 0.000 1.050 193 K CA 2.261 58.507 56.287 -0.068 0.000 0.934 193 K CB -1.311 31.159 32.500 -0.050 0.000 0.718 193 K HN 0.569 nan 8.250 nan 0.000 0.443 194 D N 0.135 120.503 120.400 -0.055 0.000 2.116 194 D HA -0.144 4.509 4.640 0.022 0.000 0.193 194 D C 2.209 178.478 176.300 -0.052 0.000 0.998 194 D CA 2.659 56.628 54.000 -0.051 0.000 0.836 194 D CB -0.398 40.371 40.800 -0.052 0.000 0.951 194 D HN 0.725 nan 8.370 nan 0.000 0.449 195 T N -3.038 111.483 114.554 -0.056 0.000 3.010 195 T HA 0.029 4.392 4.350 0.022 0.000 0.252 195 T C 2.050 176.732 174.700 -0.030 0.000 1.047 195 T CA 0.428 62.499 62.100 -0.048 0.000 1.140 195 T CB -0.217 68.611 68.868 -0.067 0.000 0.885 195 T HN 0.147 nan 8.240 nan 0.000 0.464 196 C N 0.944 120.218 119.300 -0.042 0.000 3.580 196 C HA 0.742 5.216 4.460 0.022 0.000 0.337 196 C C 1.338 176.236 174.990 -0.153 0.000 1.412 196 C CA -0.322 58.664 59.018 -0.054 0.000 1.797 196 C CB -0.420 27.303 27.740 -0.028 0.000 2.470 196 C HN 1.054 nan 8.230 nan 0.000 0.691 197 G N 0.908 109.624 108.800 -0.140 0.000 2.587 197 G HA2 -0.078 3.895 3.960 0.022 0.000 0.686 197 G HA3 -0.078 3.895 3.960 0.022 0.000 0.686 197 G C 0.068 174.869 174.900 -0.164 0.000 1.236 197 G CA 0.106 45.121 45.100 -0.142 0.000 0.820 197 G HN 0.217 nan 8.290 nan 0.000 0.645 198 E N 0.101 120.231 120.200 -0.117 0.000 2.072 198 E HA -0.103 4.260 4.350 0.022 0.000 0.191 198 E C 2.369 178.901 176.600 -0.113 0.000 0.985 198 E CA 1.446 57.788 56.400 -0.097 0.000 0.801 198 E CB -0.047 29.614 29.700 -0.064 0.000 0.750 198 E HN 0.451 nan 8.360 nan 0.000 0.452 199 K N 0.353 120.679 120.400 -0.124 0.000 2.063 199 K HA -0.210 4.123 4.320 0.022 0.000 0.208 199 K C 2.228 178.717 176.600 -0.184 0.000 1.048 199 K CA 1.704 57.919 56.287 -0.120 0.000 0.928 199 K CB 0.050 32.485 32.500 -0.108 0.000 0.713 199 K HN 0.006 nan 8.250 nan 0.000 0.442 200 Q N -0.561 119.030 119.800 -0.348 0.000 2.084 200 Q HA -0.067 4.286 4.340 0.022 0.000 0.202 200 Q C 1.961 177.704 176.000 -0.429 0.000 0.978 200 Q CA 1.858 57.231 55.803 -0.716 0.000 0.844 200 Q CB -0.220 27.689 28.738 -1.381 0.000 0.898 200 Q HN 0.417 nan 8.270 nan 0.000 0.426 201 A N 0.626 123.286 122.820 -0.266 0.000 1.969 201 A HA -0.160 4.173 4.320 0.022 0.000 0.218 201 A C 1.634 179.202 177.584 -0.028 0.000 1.169 201 A CA 1.516 53.496 52.037 -0.095 0.000 0.635 201 A CB -0.339 18.618 19.000 -0.072 0.000 0.810 201 A HN 0.282 nan 8.150 nan 0.000 0.445 202 N N -0.860 117.812 118.700 -0.048 0.000 2.463 202 N HA -0.049 4.704 4.740 0.022 0.000 0.181 202 N C 1.657 177.177 175.510 0.016 0.000 1.078 202 N CA 0.901 53.946 53.050 -0.008 0.000 0.902 202 N CB -0.094 38.381 38.487 -0.020 0.000 0.970 202 N HN 0.755 nan 8.380 nan 0.000 0.451 203 Q N 0.168 119.978 119.800 0.018 0.000 2.204 203 Q HA 0.151 4.504 4.340 0.022 0.000 0.198 203 Q C 0.646 176.722 176.000 0.126 0.000 0.946 203 Q CA 0.052 55.896 55.803 0.069 0.000 0.859 203 Q CB 0.471 29.259 28.738 0.083 0.000 0.946 203 Q HN 0.266 nan 8.270 nan 0.000 0.474 204 I N 2.133 122.805 120.570 0.170 0.000 2.692 204 I HA -0.015 4.168 4.170 0.022 0.000 0.284 204 I C -0.417 175.781 176.117 0.134 0.000 1.159 204 I CA -0.159 61.266 61.300 0.208 0.000 1.423 204 I CB 0.514 38.697 38.000 0.304 0.000 1.380 204 I HN 0.107 nan 8.210 nan 0.000 0.580 205 R N 7.216 127.773 120.500 0.094 0.000 2.340 205 R HA 0.491 4.844 4.340 0.022 0.000 0.300 205 R C -0.931 175.399 176.300 0.050 0.000 1.069 205 R CA 0.070 56.208 56.100 0.063 0.000 0.984 205 R CB 0.514 30.807 30.300 -0.011 0.000 1.003 205 R HN 0.492 nan 8.270 nan 0.000 0.459 206 I N 5.144 125.773 120.570 0.098 0.000 2.420 206 I HA 0.258 4.442 4.170 0.022 0.000 0.282 206 I C -0.479 175.749 176.117 0.185 0.000 1.019 206 I CA -0.513 60.843 61.300 0.093 0.000 1.130 206 I CB 0.855 38.904 38.000 0.082 0.000 1.262 206 I HN 0.268 nan 8.210 nan 0.000 0.454 207 L N 5.064 126.350 121.223 0.105 0.000 2.379 207 L HA 0.395 4.748 4.340 0.022 0.000 0.269 207 L C -0.502 176.580 176.870 0.354 0.000 1.084 207 L CA -0.845 54.103 54.840 0.181 0.000 0.802 207 L CB 0.732 42.833 42.059 0.071 0.000 1.175 207 L HN 0.445 nan 8.230 nan 0.000 0.448 208 Y N 0.650 121.127 120.300 0.295 0.000 2.313 208 Y HA 0.585 5.148 4.550 0.023 0.000 0.332 208 Y C 0.305 176.292 175.900 0.144 0.000 1.071 208 Y CA -0.430 57.843 58.100 0.290 0.000 1.169 208 Y CB 1.467 40.072 38.460 0.242 0.000 1.192 208 Y HN 0.544 nan 8.280 nan 0.000 0.487 209 G N 1.914 110.266 108.800 -0.746 0.000 2.481 209 G HA2 0.550 4.524 3.960 0.022 0.000 0.315 209 G HA3 0.550 4.524 3.960 0.022 0.000 0.315 209 G C -0.598 173.655 174.900 -1.079 0.000 1.231 209 G CA -0.706 44.012 45.100 -0.636 0.000 0.968 209 G HN 1.407 nan 8.290 nan 0.000 0.482 210 G N -0.577 107.862 108.800 -0.603 0.000 2.491 210 G HA2 0.370 4.343 3.960 0.022 0.000 0.508 210 G HA3 0.370 4.343 3.960 0.022 0.000 0.508 210 G C 0.115 174.923 174.900 -0.154 0.000 1.143 210 G CA 0.316 45.131 45.100 -0.476 0.000 1.277 210 G HN 2.119 nan 8.290 nan 0.000 0.599 211 S N -1.078 114.580 115.700 -0.071 0.000 3.267 211 S HA -0.134 4.350 4.470 0.022 0.000 0.389 211 S C 0.588 175.236 174.600 0.080 0.000 0.863 211 S CA 0.734 58.944 58.200 0.015 0.000 1.354 211 S CB -0.763 62.458 63.200 0.034 0.000 1.008 211 S HN 1.826 nan 8.310 nan 0.000 0.602 212 V N 5.902 125.836 119.914 0.033 0.000 2.472 212 V HA 0.718 4.852 4.120 0.022 0.000 0.290 212 V C 0.339 176.385 176.094 -0.079 0.000 1.037 212 V CA -0.102 62.167 62.300 -0.052 0.000 0.908 212 V CB 1.923 33.643 31.823 -0.171 0.000 0.985 212 V HN 0.978 nan 8.190 nan 0.000 0.454 213 N N 1.123 119.757 118.700 -0.109 0.000 2.972 213 N HA 0.291 5.044 4.740 0.022 0.000 0.262 213 N C 0.661 176.113 175.510 -0.097 0.000 1.478 213 N CA -0.161 52.851 53.050 -0.064 0.000 0.841 213 N CB 0.883 39.359 38.487 -0.018 0.000 1.512 213 N HN 0.424 nan 8.380 nan 0.000 0.548 214 T N -3.646 110.877 114.554 -0.052 0.000 2.929 214 T HA -0.128 4.236 4.350 0.022 0.000 0.271 214 T C 1.127 175.795 174.700 -0.054 0.000 1.085 214 T CA 1.515 63.579 62.100 -0.060 0.000 1.125 214 T CB -0.292 68.561 68.868 -0.024 0.000 0.874 214 T HN 0.669 nan 8.240 nan 0.000 0.494 215 E N 2.340 122.516 120.200 -0.040 0.000 2.076 215 E HA -0.143 4.220 4.350 0.022 0.000 0.190 215 E C 1.904 178.480 176.600 -0.040 0.000 0.979 215 E CA 1.248 57.630 56.400 -0.030 0.000 0.807 215 E CB -0.037 29.653 29.700 -0.016 0.000 0.761 215 E HN 0.710 nan 8.360 nan 0.000 0.454 216 N N 0.237 118.904 118.700 -0.056 0.000 2.299 216 N HA -0.072 4.682 4.740 0.022 0.000 0.187 216 N C 1.851 177.313 175.510 -0.080 0.000 1.099 216 N CA 0.771 53.788 53.050 -0.056 0.000 0.867 216 N CB -0.729 37.732 38.487 -0.043 0.000 0.974 216 N HN 0.345 nan 8.380 nan 0.000 0.477 217 C N -1.451 117.767 119.300 -0.137 0.000 2.429 217 C HA 0.116 4.590 4.460 0.022 0.000 0.277 217 C C 2.533 177.552 174.990 0.048 0.000 1.262 217 C CA 0.542 59.436 59.018 -0.207 0.000 1.733 217 C CB -1.358 26.129 27.740 -0.422 0.000 2.010 217 C HN 0.368 nan 8.230 nan 0.000 0.483 218 S N 2.052 117.761 115.700 0.015 0.000 2.383 218 S HA -0.128 4.356 4.470 0.022 0.000 0.227 218 S C 2.257 176.868 174.600 0.018 0.000 1.026 218 S CA 1.722 59.944 58.200 0.036 0.000 0.981 218 S CB -0.505 62.702 63.200 0.012 0.000 0.818 218 S HN 0.951 nan 8.310 nan 0.000 0.472 219 S N 1.728 117.426 115.700 -0.004 0.000 2.400 219 S HA -0.039 4.445 4.470 0.022 0.000 0.232 219 S C 1.752 176.328 174.600 -0.040 0.000 1.025 219 S CA 0.911 59.097 58.200 -0.023 0.000 0.993 219 S CB -0.578 62.603 63.200 -0.033 0.000 0.808 219 S HN 0.410 nan 8.310 nan 0.000 0.478 220 L N 0.401 121.613 121.223 -0.018 0.000 2.049 220 L HA 0.245 4.598 4.340 0.022 0.000 0.203 220 L C 2.639 179.477 176.870 -0.053 0.000 1.074 220 L CA 1.197 56.007 54.840 -0.052 0.000 0.749 220 L CB -0.375 41.692 42.059 0.012 0.000 0.907 220 L HN 0.280 nan 8.230 nan 0.000 0.439 221 I N -0.536 120.041 120.570 0.012 0.000 2.676 221 I HA -0.218 3.966 4.170 0.022 0.000 0.259 221 I C 2.101 178.109 176.117 -0.182 0.000 1.194 221 I CA 0.753 61.904 61.300 -0.248 0.000 1.473 221 I CB 0.014 37.744 38.000 -0.451 0.000 1.096 221 I HN 0.379 nan 8.210 nan 0.000 0.443 222 Q N 0.576 120.334 119.800 -0.070 0.000 2.472 222 Q HA -0.008 4.346 4.340 0.022 0.000 0.208 222 Q C 0.370 176.359 176.000 -0.018 0.000 0.958 222 Q CA 0.449 56.241 55.803 -0.017 0.000 0.932 222 Q CB -0.138 28.601 28.738 0.001 0.000 1.007 222 Q HN 0.538 nan 8.270 nan 0.000 0.508 223 Q N 0.761 120.526 119.800 -0.058 0.000 2.392 223 Q HA -0.007 4.347 4.340 0.022 0.000 0.262 223 Q C 1.175 177.161 176.000 -0.024 0.000 1.003 223 Q CA 0.140 55.909 55.803 -0.055 0.000 0.888 223 Q CB 0.696 29.367 28.738 -0.112 0.000 1.260 223 Q HN 0.176 nan 8.270 nan 0.000 0.435 224 E N 1.256 121.456 120.200 0.001 0.000 2.118 224 E HA -0.166 4.198 4.350 0.022 0.000 0.195 224 E C 0.135 176.764 176.600 0.049 0.000 0.992 224 E CA 1.215 57.634 56.400 0.031 0.000 0.804 224 E CB 0.324 30.039 29.700 0.026 0.000 0.741 224 E HN 0.544 nan 8.360 nan 0.000 0.458 225 D N -0.138 120.285 120.400 0.038 0.000 2.402 225 D HA 0.166 4.820 4.640 0.022 0.000 0.216 225 D C 0.137 176.519 176.300 0.136 0.000 1.128 225 D CA -0.008 54.053 54.000 0.101 0.000 0.833 225 D CB 0.845 41.722 40.800 0.129 0.000 0.971 225 D HN 0.105 nan 8.370 nan 0.000 0.503 226 I N 1.579 122.131 120.570 -0.030 0.000 2.312 226 I HA 0.115 4.298 4.170 0.022 0.000 0.290 226 I C 0.403 176.478 176.117 -0.069 0.000 1.008 226 I CA -0.293 60.925 61.300 -0.136 0.000 1.226 226 I CB 1.466 39.239 38.000 -0.380 0.000 1.371 226 I HN -0.303 nan 8.210 nan 0.000 0.468 227 D N 5.362 125.773 120.400 0.018 0.000 2.402 227 D HA 0.324 4.978 4.640 0.022 0.000 0.216 227 D C 0.747 176.959 176.300 -0.147 0.000 1.128 227 D CA 0.316 54.355 54.000 0.065 0.000 0.833 227 D CB 1.346 42.260 40.800 0.190 0.000 0.971 227 D HN 0.828 nan 8.370 nan 0.000 0.503 228 G N 0.168 108.692 108.800 -0.460 0.000 2.302 228 G HA2 0.230 4.204 3.960 0.022 0.000 0.264 228 G HA3 0.230 4.204 3.960 0.022 0.000 0.264 228 G C -1.791 172.714 174.900 -0.658 0.000 1.335 228 G CA -1.043 43.587 45.100 -0.782 0.000 0.982 228 G HN 0.030 nan 8.290 nan 0.000 0.473 229 F N -1.097 118.947 119.950 0.157 0.000 2.631 229 F HA 0.716 5.256 4.527 0.022 0.000 0.308 229 F C -0.525 175.379 175.800 0.173 0.000 1.097 229 F CA -0.879 57.216 58.000 0.157 0.000 0.952 229 F CB 2.103 41.189 39.000 0.143 0.000 1.307 229 F HN 0.498 nan 8.300 nan 0.000 0.450 230 L N 3.128 124.527 121.223 0.292 0.000 2.276 230 L HA 0.752 5.106 4.340 0.022 0.000 0.286 230 L C -1.135 175.835 176.870 0.165 0.000 1.024 230 L CA -0.494 54.463 54.840 0.196 0.000 0.826 230 L CB 0.967 43.059 42.059 0.055 0.000 1.211 230 L HN 0.434 nan 8.230 nan 0.000 0.422 231 V N 5.878 125.915 119.914 0.206 0.000 2.435 231 V HA 0.665 4.799 4.120 0.022 0.000 0.290 231 V C 0.811 176.967 176.094 0.102 0.000 1.030 231 V CA 0.099 62.494 62.300 0.159 0.000 0.881 231 V CB 0.820 32.812 31.823 0.282 0.000 0.983 231 V HN 0.879 nan 8.190 nan 0.000 0.445 232 G N 2.491 111.338 108.800 0.079 0.000 2.964 232 G HA2 0.028 4.001 3.960 0.022 0.000 0.191 232 G HA3 0.028 4.001 3.960 0.022 0.000 0.191 232 G C 0.949 175.897 174.900 0.080 0.000 1.978 232 G CA 0.062 45.211 45.100 0.082 0.000 0.861 232 G HN 0.569 nan 8.290 nan 0.000 0.584 233 N N 1.249 119.986 118.700 0.061 0.000 2.223 233 N HA -0.107 4.647 4.740 0.022 0.000 0.185 233 N C 2.244 177.785 175.510 0.052 0.000 1.016 233 N CA 1.163 54.242 53.050 0.048 0.000 0.863 233 N CB -0.319 38.190 38.487 0.037 0.000 0.983 233 N HN 0.324 nan 8.380 nan 0.000 0.429 234 A N 0.684 123.546 122.820 0.070 0.000 2.121 234 A HA -0.080 4.253 4.320 0.022 0.000 0.218 234 A C 2.197 179.875 177.584 0.156 0.000 1.154 234 A CA 1.474 53.575 52.037 0.107 0.000 0.679 234 A CB -0.410 18.656 19.000 0.109 0.000 0.795 234 A HN 0.416 nan 8.150 nan 0.000 0.458 235 S N -0.821 114.913 115.700 0.056 0.000 2.593 235 S HA 0.180 4.663 4.470 0.022 0.000 0.217 235 S C 1.246 175.903 174.600 0.094 0.000 0.966 235 S CA 0.338 58.413 58.200 -0.208 0.000 0.914 235 S CB -0.407 62.492 63.200 -0.503 0.000 0.776 235 S HN 0.434 nan 8.310 nan 0.000 0.523 236 L N 0.212 121.447 121.223 0.020 0.000 2.591 236 L HA 0.319 4.672 4.340 0.022 0.000 0.228 236 L C 0.520 177.343 176.870 -0.078 0.000 1.133 236 L CA 0.198 54.937 54.840 -0.168 0.000 0.880 236 L CB -0.099 41.838 42.059 -0.204 0.000 1.033 236 L HN 0.144 nan 8.230 nan 0.000 0.450 237 K N -0.091 120.361 120.400 0.087 0.000 2.156 237 K HA 0.233 4.566 4.320 0.022 0.000 0.250 237 K C 0.465 177.227 176.600 0.269 0.000 0.955 237 K CA -0.568 55.788 56.287 0.115 0.000 0.855 237 K CB 1.692 34.262 32.500 0.117 0.000 1.101 237 K HN -0.079 nan 8.250 nan 0.000 0.434 238 E N 0.434 120.747 120.200 0.189 0.000 2.204 238 E HA -0.168 4.196 4.350 0.022 0.000 0.195 238 E C 1.388 178.170 176.600 0.302 0.000 0.990 238 E CA 1.464 58.032 56.400 0.281 0.000 0.821 238 E CB 0.038 29.823 29.700 0.142 0.000 0.750 238 E HN 0.599 nan 8.360 nan 0.000 0.477 239 S N 0.407 116.231 115.700 0.208 0.000 2.603 239 S HA -0.110 4.373 4.470 0.022 0.000 0.229 239 S C 1.581 176.279 174.600 0.163 0.000 0.972 239 S CA -0.023 58.266 58.200 0.148 0.000 0.935 239 S CB -0.438 62.818 63.200 0.093 0.000 0.769 239 S HN 0.285 nan 8.310 nan 0.000 0.536 240 F N 3.603 123.606 119.950 0.088 0.000 2.236 240 F HA -0.147 4.393 4.527 0.023 0.000 0.302 240 F C 2.116 177.847 175.800 -0.115 0.000 1.073 240 F CA 1.317 59.308 58.000 -0.014 0.000 1.336 240 F CB -0.581 38.424 39.000 0.008 0.000 1.040 240 F HN 0.218 nan 8.300 nan 0.000 0.507 241 V N -2.075 117.775 119.914 -0.106 0.000 2.568 241 V HA -0.255 3.878 4.120 0.022 0.000 0.253 241 V C 1.897 177.869 176.094 -0.202 0.000 1.072 241 V CA 2.274 64.451 62.300 -0.204 0.000 1.084 241 V CB -0.940 30.888 31.823 0.008 0.000 0.676 241 V HN 0.213 nan 8.190 nan 0.000 0.469 242 D N 0.548 120.875 120.400 -0.122 0.000 2.224 242 D HA 0.033 4.687 4.640 0.022 0.000 0.205 242 D C 2.091 178.295 176.300 -0.161 0.000 0.965 242 D CA 1.499 55.437 54.000 -0.103 0.000 0.852 242 D CB -0.070 40.702 40.800 -0.046 0.000 0.947 242 D HN 0.538 nan 8.370 nan 0.000 0.494 243 I N 0.669 121.082 120.570 -0.261 0.000 2.252 243 I HA -0.197 3.986 4.170 0.022 0.000 0.245 243 I C 2.321 178.259 176.117 -0.299 0.000 1.102 243 I CA 0.669 61.788 61.300 -0.302 0.000 1.385 243 I CB -0.118 37.660 38.000 -0.369 0.000 1.064 243 I HN -0.072 nan 8.210 nan 0.000 0.414 244 I N 0.821 121.068 120.570 -0.537 0.000 2.208 244 I HA -0.300 3.883 4.170 0.022 0.000 0.245 244 I C 2.401 178.377 176.117 -0.236 0.000 1.097 244 I CA 1.514 62.547 61.300 -0.445 0.000 1.363 244 I CB -0.454 37.178 38.000 -0.612 0.000 1.051 244 I HN 0.157 nan 8.210 nan 0.000 0.413 245 K N 0.773 121.066 120.400 -0.179 0.000 2.211 245 K HA -0.162 4.172 4.320 0.022 0.000 0.204 245 K C 2.227 178.804 176.600 -0.038 0.000 1.047 245 K CA 1.732 57.969 56.287 -0.083 0.000 0.935 245 K CB -0.251 32.216 32.500 -0.055 0.000 0.728 245 K HN 0.437 nan 8.250 nan 0.000 0.452 246 S N 0.483 116.164 115.700 -0.032 0.000 2.442 246 S HA -0.075 4.408 4.470 0.022 0.000 0.236 246 S C 1.874 176.483 174.600 0.014 0.000 1.007 246 S CA 0.930 59.138 58.200 0.015 0.000 0.965 246 S CB -0.021 63.214 63.200 0.058 0.000 0.773 246 S HN 0.272 nan 8.310 nan 0.000 0.504 247 A N 0.267 123.086 122.820 -0.002 0.000 2.308 247 A HA 0.572 4.905 4.320 0.022 0.000 0.217 247 A C 0.840 178.520 177.584 0.160 0.000 1.216 247 A CA -0.380 51.681 52.037 0.040 0.000 0.864 247 A CB -0.269 18.701 19.000 -0.050 0.000 0.902 247 A HN 0.555 nan 8.150 nan 0.000 0.499 248 M N 0.000 119.644 119.600 0.073 0.000 2.572 248 M HA 0.000 4.493 4.480 0.022 0.000 0.227 248 M CA 0.000 55.338 55.300 0.063 0.000 0.988 248 M CB 0.000 32.616 32.600 0.027 0.000 1.302 248 M HN 0.000 nan 8.290 nan 0.000 0.411