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 1mac_1_B DATA FIRST_RESID 1 DATA SEQUENCE GSVFWEPLSY FNPSTWEKAD GYSNGGVFNc TWRANNVNFT NDGKLKLGLT DATA SEQUENCE SSAYNKFDcA EYRSTNIYGY GLYEVSMKPA KNTGIVSSFF TYTGPAHGTQ DATA SEQUENCE WDEIDIEFLG KDTTKVQFNY YTNGVGGHEK VISLGFDASK GFHTYAFDWQ DATA SEQUENCE PGYIKWYVDG VLKHTATANI PSTPGKIMMN LWNGTGVDDW LGSYNGANPL DATA SEQUENCE YAEYDWVKYT SN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 1 G C 0.000 174.862 174.900 -0.064 0.000 0.946 1 G CA 0.000 45.060 45.100 -0.067 0.000 0.502 2 S N -0.490 115.176 115.700 -0.056 0.000 2.586 2 S HA 0.680 5.150 4.470 0.000 0.000 0.274 2 S C -0.395 174.178 174.600 -0.045 0.000 1.281 2 S CA -0.541 57.653 58.200 -0.011 0.000 1.035 2 S CB 1.874 65.111 63.200 0.062 0.000 0.962 2 S HN 0.902 nan 8.310 nan 0.000 0.512 3 V N 3.209 123.139 119.914 0.026 0.000 2.459 3 V HA 0.466 4.586 4.120 0.000 0.000 0.295 3 V C -0.904 175.339 176.094 0.248 0.000 1.029 3 V CA -0.724 61.607 62.300 0.052 0.000 0.874 3 V CB 1.213 33.038 31.823 0.002 0.000 0.985 3 V HN 0.871 nan 8.190 nan 0.000 0.438 4 F N 5.973 126.001 119.950 0.130 0.000 2.361 4 F HA 0.475 5.002 4.527 0.000 0.000 0.364 4 F C -0.577 175.386 175.800 0.272 0.000 1.120 4 F CA -1.444 56.672 58.000 0.194 0.000 1.102 4 F CB 0.700 39.772 39.000 0.119 0.000 1.183 4 F HN 0.630 nan 8.300 nan 0.000 0.476 5 W N 8.308 129.391 121.300 -0.362 0.000 2.475 5 W HA 0.471 5.131 4.660 -0.000 0.000 0.317 5 W C -1.473 174.783 176.519 -0.438 0.000 1.046 5 W CA -0.875 56.260 57.345 -0.350 0.000 1.215 5 W CB 1.638 30.996 29.460 -0.171 0.000 1.335 5 W HN 0.584 nan 8.180 nan 0.000 0.471 6 E N 8.417 128.036 120.200 -0.968 0.000 2.235 6 E HA 0.320 4.670 4.350 0.000 0.000 0.252 6 E C -2.109 173.936 176.600 -0.925 0.000 0.886 6 E CA -2.399 53.532 56.400 -0.782 0.000 0.767 6 E CB 1.919 31.449 29.700 -0.285 0.000 1.205 6 E HN 0.132 nan 8.360 nan 0.000 0.421 7 P HA 0.073 nan 4.420 nan 0.000 0.245 7 P C 0.174 177.367 177.300 -0.177 0.000 1.206 7 P CA 0.080 62.853 63.100 -0.545 0.000 0.781 7 P CB 0.121 31.671 31.700 -0.249 0.000 0.994 8 L N -0.149 120.977 121.223 -0.161 0.000 3.737 8 L HA -0.212 4.128 4.340 0.000 0.000 0.418 8 L C 0.991 177.975 176.870 0.190 0.000 1.216 8 L CA 0.632 55.499 54.840 0.046 0.000 0.915 8 L CB -2.623 39.450 42.059 0.024 0.000 1.834 8 L HN 0.200 nan 8.230 nan 0.000 0.943 9 S N -1.593 114.130 115.700 0.039 0.000 2.539 9 S HA 0.281 4.751 4.470 0.000 0.000 0.221 9 S C 0.025 174.632 174.600 0.011 0.000 0.987 9 S CA 0.351 58.628 58.200 0.128 0.000 0.929 9 S CB 0.372 63.668 63.200 0.159 0.000 0.832 9 S HN 0.592 nan 8.310 nan 0.000 0.492 10 Y N -1.792 118.245 120.300 -0.437 0.000 2.641 10 Y HA 0.711 5.261 4.550 -0.000 0.000 0.333 10 Y C -1.356 174.020 175.900 -0.874 0.000 1.174 10 Y CA -2.700 54.953 58.100 -0.746 0.000 1.057 10 Y CB 0.111 38.378 38.460 -0.322 0.000 1.322 10 Y HN -0.055 nan 8.280 nan 0.000 0.457 11 F N 3.384 122.817 119.950 -0.862 0.000 2.467 11 F HA 0.404 4.931 4.527 -0.000 0.000 0.362 11 F C -0.318 175.465 175.800 -0.028 0.000 1.090 11 F CA -0.334 57.461 58.000 -0.342 0.000 1.202 11 F CB 0.527 39.526 39.000 -0.002 0.000 1.113 11 F HN 0.738 nan 8.300 nan 0.000 0.541 12 N N 8.077 126.295 118.700 -0.804 0.000 2.626 12 N HA 0.336 5.076 4.740 0.000 0.000 0.249 12 N C -1.993 173.088 175.510 -0.714 0.000 1.021 12 N CA -1.935 50.785 53.050 -0.551 0.000 0.886 12 N CB 1.320 39.692 38.487 -0.192 0.000 1.149 12 N HN 0.274 nan 8.380 nan 0.000 0.517 13 P HA -0.152 nan 4.420 nan 0.000 0.222 13 P C 1.176 178.411 177.300 -0.108 0.000 1.147 13 P CA 0.976 63.875 63.100 -0.334 0.000 0.790 13 P CB 0.202 31.861 31.700 -0.067 0.000 0.780 14 S N -0.616 115.028 115.700 -0.092 0.000 2.428 14 S HA -0.065 4.405 4.470 0.000 0.000 0.230 14 S C 1.690 176.246 174.600 -0.074 0.000 1.014 14 S CA 1.627 59.798 58.200 -0.048 0.000 0.957 14 S CB -1.518 61.672 63.200 -0.017 0.000 0.784 14 S HN 0.314 nan 8.310 nan 0.000 0.499 15 T N -4.317 110.190 114.554 -0.078 0.000 3.040 15 T HA 0.432 4.782 4.350 0.000 0.000 0.266 15 T C -0.289 174.070 174.700 -0.568 0.000 1.005 15 T CA -0.710 61.244 62.100 -0.244 0.000 0.906 15 T CB -0.226 68.565 68.868 -0.128 0.000 1.082 15 T HN 0.487 nan 8.240 nan 0.000 0.531 16 W N 1.606 122.846 121.300 -0.100 0.000 3.062 16 W HA 0.640 5.300 4.660 0.000 0.000 0.336 16 W C -0.990 175.524 176.519 -0.008 0.000 1.224 16 W CA -0.820 56.418 57.345 -0.179 0.000 1.159 16 W CB 1.425 30.620 29.460 -0.442 0.000 1.454 16 W HN 0.198 nan 8.180 nan 0.000 0.569 17 E N 0.544 120.860 120.200 0.194 0.000 2.356 17 E HA 0.560 4.910 4.350 0.000 0.000 0.275 17 E C -1.525 175.194 176.600 0.199 0.000 0.904 17 E CA -1.265 55.292 56.400 0.262 0.000 0.757 17 E CB 2.077 31.870 29.700 0.155 0.000 1.232 17 E HN 0.379 nan 8.360 nan 0.000 0.442 18 K N 1.435 121.960 120.400 0.208 0.000 2.227 18 K HA 0.533 4.853 4.320 0.000 0.000 0.280 18 K C -0.248 176.395 176.600 0.072 0.000 1.041 18 K CA -0.591 55.786 56.287 0.150 0.000 0.905 18 K CB 1.625 34.166 32.500 0.068 0.000 1.068 18 K HN 0.581 nan 8.250 nan 0.000 0.470 19 A N 2.846 125.658 122.820 -0.014 0.000 2.477 19 A HA 0.168 4.488 4.320 0.000 0.000 0.246 19 A C -0.425 177.189 177.584 0.051 0.000 1.078 19 A CA 0.188 52.192 52.037 -0.054 0.000 0.770 19 A CB 0.088 18.779 19.000 -0.516 0.000 1.011 19 A HN 0.851 nan 8.150 nan 0.000 0.494 20 D N -0.267 120.234 120.400 0.169 0.000 2.717 20 D HA 0.479 5.119 4.640 0.000 0.000 0.223 20 D C 0.351 176.796 176.300 0.242 0.000 1.240 20 D CA 0.731 54.831 54.000 0.166 0.000 0.801 20 D CB 1.083 41.960 40.800 0.128 0.000 1.556 20 D HN 1.393 nan 8.370 nan 0.000 0.462 21 G N 1.358 110.257 108.800 0.164 0.000 2.160 21 G HA2 -0.157 3.803 3.960 0.000 0.000 0.251 21 G HA3 -0.157 3.803 3.960 0.000 0.000 0.251 21 G C -0.370 174.680 174.900 0.249 0.000 1.008 21 G CA 1.078 46.280 45.100 0.170 0.000 0.724 21 G HN 1.040 nan 8.290 nan 0.000 0.514 22 Y N -2.237 118.121 120.300 0.097 0.000 2.656 22 Y HA 0.809 5.359 4.550 0.000 0.000 0.334 22 Y C -0.473 175.405 175.900 -0.036 0.000 1.179 22 Y CA -1.243 56.886 58.100 0.048 0.000 1.050 22 Y CB 0.743 39.242 38.460 0.065 0.000 1.308 22 Y HN 0.719 nan 8.280 nan 0.000 0.456 23 S N 0.283 115.949 115.700 -0.056 0.000 2.568 23 S HA 0.425 4.895 4.470 0.000 0.000 0.302 23 S C -0.306 174.226 174.600 -0.113 0.000 1.082 23 S CA -0.725 57.272 58.200 -0.340 0.000 1.009 23 S CB 1.362 64.394 63.200 -0.280 0.000 1.069 23 S HN 0.894 nan 8.310 nan 0.000 0.500 24 N N 1.480 119.970 118.700 -0.349 0.000 2.416 24 N HA 0.202 4.942 4.740 0.000 0.000 0.177 24 N C 0.991 176.357 175.510 -0.240 0.000 1.036 24 N CA 0.449 53.306 53.050 -0.322 0.000 0.901 24 N CB -0.085 37.785 38.487 -1.029 0.000 0.976 24 N HN 0.927 nan 8.380 nan 0.000 0.444 25 G N -0.155 108.549 108.800 -0.161 0.000 2.542 25 G HA2 -0.120 3.840 3.960 0.000 0.000 0.235 25 G HA3 -0.120 3.840 3.960 0.000 0.000 0.235 25 G C 0.422 175.329 174.900 0.012 0.000 1.286 25 G CA -0.474 44.589 45.100 -0.063 0.000 0.904 25 G HN 0.643 nan 8.290 nan 0.000 0.577 26 G N -1.848 106.959 108.800 0.012 0.000 2.629 26 G HA2 -0.018 3.942 3.960 0.000 0.000 0.313 26 G HA3 -0.018 3.942 3.960 0.000 0.000 0.313 26 G C 1.797 176.738 174.900 0.069 0.000 1.217 26 G CA 2.918 48.043 45.100 0.043 0.000 0.994 26 G HN 2.552 nan 8.290 nan 0.000 0.549 27 V N -2.164 117.803 119.914 0.087 0.000 3.633 27 V HA 0.620 4.740 4.120 0.000 0.000 0.283 27 V C 0.757 176.811 176.094 -0.066 0.000 1.305 27 V CA 0.432 62.755 62.300 0.038 0.000 1.153 27 V CB -0.680 31.191 31.823 0.081 0.000 0.950 27 V HN 0.492 nan 8.190 nan 0.000 0.432 28 F N 2.015 121.845 119.950 -0.199 0.000 2.411 28 F HA 0.512 5.040 4.527 0.000 0.000 0.355 28 F C 1.025 176.727 175.800 -0.162 0.000 1.117 28 F CA -0.730 57.093 58.000 -0.295 0.000 1.139 28 F CB 0.911 39.582 39.000 -0.547 0.000 1.120 28 F HN 0.009 nan 8.300 nan 0.000 0.493 29 N N 2.817 121.540 118.700 0.038 0.000 2.453 29 N HA 0.251 4.991 4.740 0.000 0.000 0.270 29 N C -1.340 174.186 175.510 0.026 0.000 1.195 29 N CA -0.096 52.974 53.050 0.033 0.000 0.902 29 N CB 0.085 38.608 38.487 0.062 0.000 1.186 29 N HN 0.595 nan 8.380 nan 0.000 0.510 30 c N -3.328 115.220 118.600 -0.087 0.000 3.320 30 c HA 0.721 5.291 4.570 0.000 0.000 0.335 30 c C -0.330 173.548 174.090 -0.353 0.000 1.430 30 c CA -0.870 55.384 56.329 -0.125 0.000 1.271 30 c CB 1.255 43.715 42.510 -0.082 0.000 1.609 30 c HN 0.152 nan 8.230 nan 0.000 0.457 31 T N 0.595 114.971 114.554 -0.297 0.000 2.856 31 T HA 0.539 4.889 4.350 0.000 0.000 0.283 31 T C -0.896 173.623 174.700 -0.302 0.000 1.008 31 T CA 0.071 61.941 62.100 -0.384 0.000 0.997 31 T CB 0.648 69.409 68.868 -0.177 0.000 0.992 31 T HN 0.701 nan 8.240 nan 0.000 0.454 32 W N 2.791 123.973 121.300 -0.198 0.000 2.266 32 W HA 0.504 5.164 4.660 -0.000 0.000 0.317 32 W C 0.689 177.142 176.519 -0.111 0.000 1.310 32 W CA -1.086 56.151 57.345 -0.180 0.000 1.207 32 W CB 0.581 29.829 29.460 -0.353 0.000 1.199 32 W HN 0.066 nan 8.180 nan 0.000 0.544 33 R N 2.233 122.848 120.500 0.190 0.000 2.513 33 R HA 0.351 4.691 4.340 0.000 0.000 0.301 33 R C 0.658 177.018 176.300 0.100 0.000 0.968 33 R CA -0.704 55.465 56.100 0.115 0.000 0.872 33 R CB 1.462 31.812 30.300 0.083 0.000 1.177 33 R HN 0.704 nan 8.270 nan 0.000 0.444 34 A N 2.740 125.603 122.820 0.072 0.000 2.076 34 A HA -0.211 4.109 4.320 0.000 0.000 0.220 34 A C 1.013 178.609 177.584 0.019 0.000 1.160 34 A CA 1.660 53.716 52.037 0.032 0.000 0.653 34 A CB -0.370 18.636 19.000 0.011 0.000 0.801 34 A HN 0.756 nan 8.150 nan 0.000 0.455 35 N N 0.555 119.279 118.700 0.040 0.000 2.494 35 N HA -0.053 4.687 4.740 0.000 0.000 0.182 35 N C 0.596 176.136 175.510 0.051 0.000 1.076 35 N CA 0.829 53.904 53.050 0.040 0.000 0.908 35 N CB -0.176 38.340 38.487 0.049 0.000 0.967 35 N HN 0.388 nan 8.380 nan 0.000 0.449 36 N N -0.066 118.672 118.700 0.063 0.000 2.383 36 N HA 0.052 4.792 4.740 0.000 0.000 0.192 36 N C -0.758 174.777 175.510 0.042 0.000 1.141 36 N CA 0.153 53.251 53.050 0.081 0.000 0.851 36 N CB 0.475 39.027 38.487 0.108 0.000 0.976 36 N HN 0.042 nan 8.380 nan 0.000 0.465 37 V N 1.839 121.742 119.914 -0.019 0.000 2.304 37 V HA 0.292 4.412 4.120 0.000 0.000 0.269 37 V C -0.189 175.800 176.094 -0.175 0.000 1.036 37 V CA -0.679 61.534 62.300 -0.145 0.000 0.840 37 V CB 0.369 32.090 31.823 -0.169 0.000 1.036 37 V HN 0.132 nan 8.190 nan 0.000 0.466 38 N N 3.248 121.797 118.700 -0.251 0.000 2.328 38 N HA 0.639 5.379 4.740 0.000 0.000 0.299 38 N C -1.294 173.953 175.510 -0.438 0.000 1.179 38 N CA -0.423 52.519 53.050 -0.180 0.000 0.793 38 N CB 2.601 41.046 38.487 -0.071 0.000 1.366 38 N HN 0.347 nan 8.380 nan 0.000 0.493 39 F N 0.220 120.139 119.950 -0.052 0.000 2.507 39 F HA 0.240 4.767 4.527 -0.000 0.000 0.328 39 F C 1.096 176.883 175.800 -0.022 0.000 1.136 39 F CA -0.759 57.217 58.000 -0.040 0.000 0.930 39 F CB 1.468 40.464 39.000 -0.006 0.000 1.166 39 F HN 0.298 nan 8.300 nan 0.000 0.436 40 T N -1.017 113.598 114.554 0.101 0.000 2.813 40 T HA 0.094 4.444 4.350 0.000 0.000 0.297 40 T C 1.154 175.905 174.700 0.085 0.000 1.036 40 T CA -0.672 61.462 62.100 0.058 0.000 1.044 40 T CB 0.708 69.584 68.868 0.013 0.000 0.993 40 T HN 0.494 nan 8.240 nan 0.000 0.535 41 N N 1.474 120.204 118.700 0.051 0.000 2.272 41 N HA -0.102 4.638 4.740 0.000 0.000 0.185 41 N C 1.035 176.571 175.510 0.043 0.000 1.014 41 N CA 1.315 54.393 53.050 0.047 0.000 0.870 41 N CB -0.336 38.169 38.487 0.029 0.000 0.975 41 N HN 0.863 nan 8.380 nan 0.000 0.433 42 D N -0.928 119.493 120.400 0.034 0.000 2.395 42 D HA 0.161 4.801 4.640 0.000 0.000 0.226 42 D C 0.639 176.959 176.300 0.033 0.000 1.146 42 D CA -0.253 53.762 54.000 0.024 0.000 0.830 42 D CB -0.624 40.177 40.800 0.003 0.000 0.958 42 D HN 0.104 nan 8.370 nan 0.000 0.501 43 G N 0.623 109.467 108.800 0.073 0.000 2.326 43 G HA2 -0.286 3.674 3.960 0.000 0.000 0.286 43 G HA3 -0.286 3.674 3.960 0.000 0.000 0.286 43 G C -0.305 174.649 174.900 0.091 0.000 1.096 43 G CA -0.027 45.136 45.100 0.106 0.000 1.003 43 G HN 0.463 nan 8.290 nan 0.000 0.503 44 K N -0.586 119.868 120.400 0.089 0.000 2.328 44 K HA 0.643 4.963 4.320 0.000 0.000 0.246 44 K C 0.286 176.871 176.600 -0.024 0.000 0.955 44 K CA -1.045 55.270 56.287 0.047 0.000 0.817 44 K CB 2.066 34.589 32.500 0.038 0.000 1.208 44 K HN 0.120 nan 8.250 nan 0.000 0.432 45 L N 2.795 123.933 121.223 -0.142 0.000 2.361 45 L HA 0.180 4.520 4.340 0.000 0.000 0.278 45 L C -0.385 176.369 176.870 -0.193 0.000 1.113 45 L CA 0.166 54.725 54.840 -0.469 0.000 0.849 45 L CB 0.398 42.258 42.059 -0.332 0.000 1.155 45 L HN 0.523 nan 8.230 nan 0.000 0.452 46 K N 6.511 126.746 120.400 -0.276 0.000 2.425 46 K HA 0.449 4.769 4.320 0.000 0.000 0.259 46 K C -1.255 175.318 176.600 -0.044 0.000 0.978 46 K CA -0.614 55.615 56.287 -0.098 0.000 0.883 46 K CB 0.967 33.376 32.500 -0.152 0.000 1.110 46 K HN 0.563 nan 8.250 nan 0.000 0.436 47 L N 3.169 124.446 121.223 0.091 0.000 2.289 47 L HA 0.539 4.879 4.340 0.000 0.000 0.285 47 L C 0.599 177.595 176.870 0.209 0.000 1.049 47 L CA -0.803 54.107 54.840 0.117 0.000 0.804 47 L CB 1.715 43.873 42.059 0.164 0.000 1.195 47 L HN 0.709 nan 8.230 nan 0.000 0.428 48 G N 2.577 111.489 108.800 0.185 0.000 2.498 48 G HA2 0.614 4.574 3.960 0.000 0.000 0.312 48 G HA3 0.614 4.574 3.960 0.000 0.000 0.312 48 G C -1.780 173.122 174.900 0.003 0.000 1.230 48 G CA -0.514 44.635 45.100 0.081 0.000 0.968 48 G HN 0.325 nan 8.290 nan 0.000 0.481 49 L N 2.056 123.206 121.223 -0.122 0.000 2.295 49 L HA 0.696 5.036 4.340 0.000 0.000 0.281 49 L C 0.549 177.397 176.870 -0.035 0.000 1.018 49 L CA -0.450 54.351 54.840 -0.064 0.000 0.841 49 L CB 0.785 42.759 42.059 -0.142 0.000 1.218 49 L HN 0.796 nan 8.230 nan 0.000 0.424 50 T N 0.648 115.242 114.554 0.067 0.000 2.858 50 T HA 0.783 5.133 4.350 0.000 0.000 0.285 50 T C -0.515 174.311 174.700 0.210 0.000 1.052 50 T CA -0.764 61.397 62.100 0.100 0.000 1.009 50 T CB 1.659 70.563 68.868 0.060 0.000 1.241 50 T HN 0.516 nan 8.240 nan 0.000 0.542 51 S N -0.501 115.293 115.700 0.157 0.000 2.614 51 S HA 0.568 5.038 4.470 0.000 0.000 0.288 51 S C -0.103 174.498 174.600 0.002 0.000 1.137 51 S CA -0.530 57.707 58.200 0.061 0.000 0.992 51 S CB 1.126 64.343 63.200 0.028 0.000 1.026 51 S HN 0.840 nan 8.310 nan 0.000 0.486 52 S N 2.420 118.097 115.700 -0.038 0.000 2.780 52 S HA 0.639 5.109 4.470 0.000 0.000 0.248 52 S C 0.105 174.689 174.600 -0.027 0.000 1.036 52 S CA -0.061 58.130 58.200 -0.015 0.000 1.061 52 S CB 0.731 63.936 63.200 0.008 0.000 1.037 52 S HN 1.062 nan 8.310 nan 0.000 0.584 53 A N 0.963 123.742 122.820 -0.068 0.000 2.587 53 A HA 0.664 4.984 4.320 0.000 0.000 0.293 53 A C -1.278 176.268 177.584 -0.064 0.000 1.087 53 A CA -0.810 51.202 52.037 -0.041 0.000 0.692 53 A CB 0.532 19.502 19.000 -0.050 0.000 1.291 53 A HN 0.258 nan 8.150 nan 0.000 0.407 54 Y N 2.261 122.492 120.300 -0.115 0.000 2.804 54 Y HA 0.032 4.582 4.550 -0.000 0.000 0.338 54 Y C 0.973 176.772 175.900 -0.168 0.000 1.252 54 Y CA 1.507 59.535 58.100 -0.121 0.000 1.576 54 Y CB -0.249 38.164 38.460 -0.077 0.000 1.223 54 Y HN 0.816 nan 8.280 nan 0.000 0.536 55 N N 2.310 120.586 118.700 -0.708 0.000 2.828 55 N HA -0.264 4.476 4.740 0.000 0.000 0.248 55 N C -1.083 174.045 175.510 -0.637 0.000 1.044 55 N CA 1.412 54.020 53.050 -0.737 0.000 0.851 55 N CB -0.876 37.107 38.487 -0.841 0.000 1.136 55 N HN 0.629 nan 8.380 nan 0.000 0.572 56 K N -0.253 119.765 120.400 -0.637 0.000 2.274 56 K HA 0.488 4.808 4.320 0.000 0.000 0.262 56 K C -0.597 175.581 176.600 -0.704 0.000 0.961 56 K CA -0.367 55.623 56.287 -0.494 0.000 0.833 56 K CB 0.882 33.231 32.500 -0.252 0.000 1.102 56 K HN -0.085 nan 8.250 nan 0.000 0.436 57 F N 1.227 121.160 119.950 -0.028 0.000 2.450 57 F HA 0.327 4.854 4.527 -0.000 0.000 0.332 57 F C 0.185 175.954 175.800 -0.051 0.000 1.093 57 F CA -0.798 57.192 58.000 -0.015 0.000 1.003 57 F CB 1.376 40.387 39.000 0.018 0.000 1.151 57 F HN 0.343 nan 8.300 nan 0.000 0.474 58 D N 1.771 122.262 120.400 0.151 0.000 2.192 58 D HA 0.509 5.149 4.640 0.000 0.000 0.246 58 D C -0.390 175.960 176.300 0.083 0.000 1.042 58 D CA -0.061 53.980 54.000 0.069 0.000 0.847 58 D CB 1.668 42.502 40.800 0.056 0.000 1.186 58 D HN 0.654 nan 8.370 nan 0.000 0.461 59 c N 0.293 118.931 118.600 0.064 0.000 3.205 59 c HA 1.016 5.586 4.570 0.000 0.000 0.372 59 c C -0.576 173.719 174.090 0.341 0.000 1.892 59 c CA -0.789 55.633 56.329 0.155 0.000 1.516 59 c CB 0.790 43.371 42.510 0.117 0.000 2.371 59 c HN 0.640 nan 8.230 nan 0.000 0.468 60 A N 0.135 123.264 122.820 0.516 0.000 2.547 60 A HA 0.824 5.144 4.320 0.000 0.000 0.297 60 A C -1.248 176.501 177.584 0.276 0.000 1.056 60 A CA -0.046 52.234 52.037 0.404 0.000 0.688 60 A CB 1.354 20.476 19.000 0.203 0.000 1.282 60 A HN 1.071 nan 8.150 nan 0.000 0.400 61 E N 0.994 121.187 120.200 -0.012 0.000 2.291 61 E HA 0.476 4.826 4.350 0.000 0.000 0.276 61 E C -2.337 174.237 176.600 -0.044 0.000 0.896 61 E CA -0.420 55.847 56.400 -0.220 0.000 0.774 61 E CB 1.624 30.764 29.700 -0.933 0.000 1.227 61 E HN 0.623 nan 8.360 nan 0.000 0.413 62 Y N 4.729 124.947 120.300 -0.137 0.000 2.352 62 Y HA 0.497 5.047 4.550 0.000 0.000 0.339 62 Y C -0.734 175.223 175.900 0.095 0.000 0.992 62 Y CA -0.748 57.334 58.100 -0.029 0.000 1.100 62 Y CB 0.885 39.265 38.460 -0.133 0.000 1.192 62 Y HN 0.533 nan 8.280 nan 0.000 0.458 63 R N 3.271 123.825 120.500 0.089 0.000 2.651 63 R HA 0.508 4.848 4.340 0.000 0.000 0.278 63 R C -1.274 175.054 176.300 0.048 0.000 1.010 63 R CA -0.475 55.690 56.100 0.110 0.000 0.896 63 R CB 0.976 31.246 30.300 -0.049 0.000 1.211 63 R HN 0.745 nan 8.270 nan 0.000 0.456 64 S N 0.765 116.340 115.700 -0.209 0.000 2.576 64 S HA 0.056 4.526 4.470 0.000 0.000 0.272 64 S C 1.087 175.469 174.600 -0.364 0.000 1.352 64 S CA 0.300 58.082 58.200 -0.696 0.000 1.021 64 S CB 0.724 63.495 63.200 -0.716 0.000 0.887 64 S HN 0.771 nan 8.310 nan 0.000 0.542 65 T N -0.951 113.361 114.554 -0.403 0.000 3.040 65 T HA 0.156 4.506 4.350 0.000 0.000 0.252 65 T C 0.399 174.934 174.700 -0.275 0.000 1.064 65 T CA 0.041 61.993 62.100 -0.247 0.000 1.110 65 T CB -0.682 68.068 68.868 -0.196 0.000 0.921 65 T HN 0.629 nan 8.240 nan 0.000 0.480 66 N N 1.135 119.600 118.700 -0.391 0.000 2.447 66 N HA 0.615 5.355 4.740 0.000 0.000 0.271 66 N C -0.463 174.675 175.510 -0.621 0.000 1.226 66 N CA -0.955 51.786 53.050 -0.514 0.000 0.980 66 N CB 0.903 38.966 38.487 -0.706 0.000 1.206 66 N HN 0.462 nan 8.380 nan 0.000 0.558 67 I N -2.450 117.663 120.570 -0.762 0.000 2.648 67 I HA 0.582 4.752 4.170 0.000 0.000 0.304 67 I C -1.379 174.104 176.117 -1.057 0.000 1.009 67 I CA -0.830 60.082 61.300 -0.647 0.000 1.114 67 I CB 1.217 39.022 38.000 -0.325 0.000 1.293 67 I HN 0.384 nan 8.210 nan 0.000 0.449 68 Y N 1.876 122.084 120.300 -0.153 0.000 2.524 68 Y HA 0.757 5.307 4.550 0.000 0.000 0.347 68 Y C 0.609 176.484 175.900 -0.041 0.000 1.005 68 Y CA -0.644 57.302 58.100 -0.257 0.000 1.025 68 Y CB 2.091 40.146 38.460 -0.675 0.000 1.275 68 Y HN 0.830 nan 8.280 nan 0.000 0.460 69 G N 0.072 108.927 108.800 0.091 0.000 2.945 69 G HA2 0.296 4.256 3.960 0.000 0.000 0.156 69 G HA3 0.296 4.256 3.960 0.000 0.000 0.156 69 G C -1.173 173.677 174.900 -0.083 0.000 1.375 69 G CA -0.562 44.501 45.100 -0.062 0.000 1.039 69 G HN 0.451 nan 8.290 nan 0.000 0.586 70 Y N 0.004 120.126 120.300 -0.298 0.000 2.426 70 Y HA 0.420 4.970 4.550 0.000 0.000 0.344 70 Y C 1.188 177.176 175.900 0.147 0.000 1.256 70 Y CA 1.227 59.118 58.100 -0.350 0.000 1.451 70 Y CB 0.603 38.776 38.460 -0.480 0.000 1.342 70 Y HN 0.976 nan 8.280 nan 0.000 0.600 71 G N 0.031 109.075 108.800 0.406 0.000 2.325 71 G HA2 0.163 4.123 3.960 0.000 0.000 0.285 71 G HA3 0.163 4.123 3.960 0.000 0.000 0.285 71 G C -2.370 172.749 174.900 0.364 0.000 1.303 71 G CA -1.094 44.164 45.100 0.264 0.000 0.970 71 G HN 0.629 nan 8.290 nan 0.000 0.490 72 L N 0.404 121.675 121.223 0.081 0.000 2.264 72 L HA 0.813 5.153 4.340 0.000 0.000 0.289 72 L C -1.157 175.722 176.870 0.016 0.000 1.044 72 L CA -0.868 54.052 54.840 0.133 0.000 0.807 72 L CB 0.663 42.759 42.059 0.063 0.000 1.192 72 L HN 0.509 nan 8.230 nan 0.000 0.425 73 Y N 3.454 123.832 120.300 0.131 0.000 2.335 73 Y HA 0.590 5.140 4.550 -0.000 0.000 0.338 73 Y C -0.178 175.727 175.900 0.010 0.000 0.977 73 Y CA -0.699 57.449 58.100 0.081 0.000 1.114 73 Y CB 1.371 39.711 38.460 -0.200 0.000 1.182 73 Y HN 0.550 nan 8.280 nan 0.000 0.463 74 E N 2.103 122.440 120.200 0.228 0.000 2.272 74 E HA 0.649 4.999 4.350 0.000 0.000 0.269 74 E C -1.587 174.983 176.600 -0.050 0.000 0.877 74 E CA -0.973 55.515 56.400 0.146 0.000 0.755 74 E CB 3.257 33.179 29.700 0.370 0.000 1.192 74 E HN 0.365 nan 8.360 nan 0.000 0.422 75 V N 1.642 121.357 119.914 -0.331 0.000 2.925 75 V HA 0.524 4.644 4.120 0.000 0.000 0.311 75 V C -1.336 174.454 176.094 -0.507 0.000 1.104 75 V CA -0.390 61.608 62.300 -0.502 0.000 0.954 75 V CB 2.301 33.615 31.823 -0.848 0.000 1.022 75 V HN 0.617 nan 8.190 nan 0.000 0.427 76 S N 7.413 122.636 115.700 -0.795 0.000 2.498 76 S HA 0.818 5.288 4.470 0.000 0.000 0.324 76 S C -0.552 173.987 174.600 -0.102 0.000 1.071 76 S CA -0.582 57.230 58.200 -0.646 0.000 1.113 76 S CB 0.272 62.704 63.200 -1.279 0.000 0.976 76 S HN 0.868 nan 8.310 nan 0.000 0.462 77 M N 2.925 122.588 119.600 0.105 0.000 2.721 77 M HA 0.636 5.116 4.480 0.000 0.000 0.271 77 M C -1.748 174.354 176.300 -0.331 0.000 1.259 77 M CA -1.048 54.209 55.300 -0.071 0.000 0.835 77 M CB 1.986 34.412 32.600 -0.291 0.000 1.689 77 M HN 0.356 nan 8.290 nan 0.000 0.470 78 K N 1.999 121.961 120.400 -0.730 0.000 2.690 78 K HA 0.557 4.877 4.320 0.000 0.000 0.243 78 K C -2.949 173.252 176.600 -0.665 0.000 0.982 78 K CA -1.355 54.452 56.287 -0.799 0.000 0.955 78 K CB 2.030 33.800 32.500 -1.218 0.000 1.185 78 K HN 0.453 nan 8.250 nan 0.000 0.467 79 P HA 0.110 nan 4.420 nan 0.000 0.274 79 P C -0.777 176.315 177.300 -0.346 0.000 1.246 79 P CA -0.432 62.330 63.100 -0.563 0.000 0.795 79 P CB 1.043 32.261 31.700 -0.804 0.000 1.006 80 A N 1.726 124.402 122.820 -0.238 0.000 2.354 80 A HA 0.350 4.670 4.320 0.000 0.000 0.269 80 A C 0.245 177.730 177.584 -0.166 0.000 1.109 80 A CA -0.382 51.551 52.037 -0.173 0.000 0.800 80 A CB 0.012 18.926 19.000 -0.145 0.000 1.045 80 A HN 0.554 nan 8.150 nan 0.000 0.489 81 K N 2.489 122.808 120.400 -0.135 0.000 2.307 81 K HA 0.433 4.753 4.320 0.000 0.000 0.263 81 K C -1.176 175.357 176.600 -0.111 0.000 0.973 81 K CA -0.492 55.722 56.287 -0.122 0.000 0.846 81 K CB 0.536 32.976 32.500 -0.100 0.000 1.100 81 K HN 0.858 nan 8.250 nan 0.000 0.438 82 N N 2.124 120.751 118.700 -0.122 0.000 4.919 82 N HA -0.065 4.675 4.740 0.000 0.000 0.180 82 N C -1.650 173.787 175.510 -0.122 0.000 1.062 82 N CA -0.380 52.609 53.050 -0.102 0.000 1.028 82 N CB 1.669 40.111 38.487 -0.076 0.000 1.574 82 N HN 0.626 nan 8.380 nan 0.000 0.679 83 T N 0.450 114.947 114.554 -0.095 0.000 2.932 83 T HA 0.424 4.774 4.350 0.000 0.000 0.312 83 T C 1.345 175.983 174.700 -0.104 0.000 1.071 83 T CA 2.252 64.285 62.100 -0.111 0.000 1.128 83 T CB -0.138 68.677 68.868 -0.089 0.000 0.984 83 T HN 0.910 nan 8.240 nan 0.000 0.549 84 G N 2.950 111.634 108.800 -0.194 0.000 2.162 84 G HA2 -0.203 3.757 3.960 0.000 0.000 0.260 84 G HA3 -0.203 3.757 3.960 0.000 0.000 0.260 84 G C 0.204 174.836 174.900 -0.447 0.000 0.976 84 G CA 0.544 45.501 45.100 -0.237 0.000 0.655 84 G HN 1.214 nan 8.290 nan 0.000 0.533 85 I N -2.672 117.599 120.570 -0.498 0.000 3.002 85 I HA 0.898 5.068 4.170 0.000 0.000 0.310 85 I C -0.297 175.383 176.117 -0.728 0.000 1.087 85 I CA -1.665 59.246 61.300 -0.648 0.000 1.017 85 I CB 2.498 40.178 38.000 -0.534 0.000 1.226 85 I HN 0.037 nan 8.210 nan 0.000 0.443 86 V N 1.767 121.134 119.914 -0.911 0.000 2.789 86 V HA 0.561 4.681 4.120 0.000 0.000 0.311 86 V C -0.270 175.544 176.094 -0.468 0.000 1.073 86 V CA -0.494 61.322 62.300 -0.805 0.000 0.921 86 V CB 1.557 32.679 31.823 -1.167 0.000 1.009 86 V HN 0.826 nan 8.190 nan 0.000 0.426 87 S N 2.230 117.836 115.700 -0.157 0.000 2.552 87 S HA 0.838 5.308 4.470 0.000 0.000 0.314 87 S C -0.300 174.480 174.600 0.300 0.000 1.099 87 S CA -0.542 57.709 58.200 0.087 0.000 1.070 87 S CB 1.603 64.814 63.200 0.019 0.000 0.998 87 S HN 1.013 nan 8.310 nan 0.000 0.474 88 S N 2.162 118.147 115.700 0.475 0.000 2.618 88 S HA 0.822 5.292 4.470 0.000 0.000 0.277 88 S C -1.351 173.740 174.600 0.819 0.000 1.138 88 S CA -0.884 57.683 58.200 0.612 0.000 0.844 88 S CB 1.529 65.057 63.200 0.546 0.000 1.127 88 S HN 0.593 nan 8.310 nan 0.000 0.474 89 F N 2.398 122.764 119.950 0.693 0.000 2.562 89 F HA 0.760 5.287 4.527 0.000 0.000 0.319 89 F C -1.833 174.413 175.800 0.743 0.000 1.154 89 F CA -0.960 57.414 58.000 0.624 0.000 0.931 89 F CB 1.022 40.362 39.000 0.567 0.000 1.198 89 F HN 0.774 nan 8.300 nan 0.000 0.444 90 F N 1.831 121.622 119.950 -0.265 0.000 2.713 90 F HA 0.748 5.275 4.527 -0.000 0.000 0.311 90 F C -1.266 174.443 175.800 -0.153 0.000 1.141 90 F CA -0.971 56.983 58.000 -0.076 0.000 0.939 90 F CB 0.862 39.970 39.000 0.179 0.000 1.325 90 F HN 0.458 nan 8.300 nan 0.000 0.453 91 T N -0.543 114.010 114.554 -0.001 0.000 2.859 91 T HA 0.713 5.063 4.350 0.000 0.000 0.281 91 T C -1.707 173.101 174.700 0.180 0.000 1.005 91 T CA -0.591 61.469 62.100 -0.067 0.000 1.025 91 T CB 1.769 70.517 68.868 -0.199 0.000 0.977 91 T HN 1.019 nan 8.240 nan 0.000 0.458 92 Y N 0.520 120.824 120.300 0.007 0.000 2.442 92 Y HA 0.512 5.062 4.550 -0.000 0.000 0.330 92 Y C 0.285 176.218 175.900 0.055 0.000 1.100 92 Y CA -0.515 57.661 58.100 0.128 0.000 1.034 92 Y CB 2.287 40.881 38.460 0.223 0.000 1.285 92 Y HN 0.939 nan 8.280 nan 0.000 0.440 93 T N 2.385 116.631 114.554 -0.514 0.000 3.463 93 T HA 0.535 4.885 4.350 0.000 0.000 0.203 93 T C 0.886 175.222 174.700 -0.606 0.000 0.955 93 T CA 0.975 62.807 62.100 -0.447 0.000 1.230 93 T CB -0.744 67.965 68.868 -0.265 0.000 1.392 93 T HN 1.594 nan 8.240 nan 0.000 0.361 94 G N 1.973 110.504 108.800 -0.448 0.000 2.591 94 G HA2 -0.214 3.746 3.960 0.000 0.000 0.278 94 G HA3 -0.214 3.746 3.960 0.000 0.000 0.278 94 G C -1.685 173.108 174.900 -0.179 0.000 1.293 94 G CA 0.232 45.220 45.100 -0.187 0.000 0.930 94 G HN 0.512 nan 8.290 nan 0.000 0.562 95 P HA 0.042 nan 4.420 nan 0.000 0.229 95 P C 1.758 179.021 177.300 -0.062 0.000 1.150 95 P CA 2.013 65.094 63.100 -0.032 0.000 0.765 95 P CB -0.464 31.245 31.700 0.015 0.000 0.783 96 A N 0.385 123.156 122.820 -0.082 0.000 2.148 96 A HA -0.206 4.114 4.320 0.000 0.000 0.222 96 A C 1.352 178.906 177.584 -0.050 0.000 1.161 96 A CA 2.108 54.118 52.037 -0.045 0.000 0.662 96 A CB -1.418 17.623 19.000 0.069 0.000 0.799 96 A HN 0.502 nan 8.150 nan 0.000 0.466 97 H N -5.919 113.159 119.070 0.014 0.000 3.650 97 H HA 0.456 5.012 4.556 -0.000 0.000 0.260 97 H C 0.756 176.079 175.328 -0.008 0.000 1.194 97 H CA 0.101 56.143 56.048 -0.009 0.000 1.135 97 H CB -0.489 29.257 29.762 -0.027 0.000 1.612 97 H HN 0.696 nan 8.280 nan 0.000 0.703 98 G N 0.805 109.633 108.800 0.048 0.000 2.145 98 G HA2 -0.211 3.749 3.960 0.000 0.000 0.176 98 G HA3 -0.211 3.749 3.960 0.000 0.000 0.176 98 G C 0.096 175.022 174.900 0.042 0.000 1.013 98 G CA -0.076 45.051 45.100 0.046 0.000 0.689 98 G HN 0.751 nan 8.290 nan 0.000 0.506 99 T N -1.008 113.533 114.554 -0.023 0.000 2.937 99 T HA 0.659 5.009 4.350 0.000 0.000 0.283 99 T C 0.014 174.699 174.700 -0.024 0.000 1.012 99 T CA -0.709 61.381 62.100 -0.016 0.000 0.997 99 T CB 1.637 70.484 68.868 -0.037 0.000 1.136 99 T HN 0.415 nan 8.240 nan 0.000 0.551 100 Q N 0.038 119.833 119.800 -0.008 0.000 2.304 100 Q HA 0.241 4.581 4.340 0.000 0.000 0.260 100 Q C -0.638 175.355 176.000 -0.010 0.000 0.965 100 Q CA -0.829 54.978 55.803 0.007 0.000 0.898 100 Q CB -0.270 28.463 28.738 -0.008 0.000 1.196 100 Q HN 0.823 nan 8.270 nan 0.000 0.402 101 W N 3.783 125.020 121.300 -0.105 0.000 2.611 101 W HA 0.142 4.802 4.660 -0.000 0.000 0.346 101 W C -1.449 174.980 176.519 -0.151 0.000 1.365 101 W CA 0.511 57.752 57.345 -0.172 0.000 1.313 101 W CB 0.293 29.646 29.460 -0.180 0.000 1.351 101 W HN 0.524 nan 8.180 nan 0.000 0.576 102 D N 4.804 124.988 120.400 -0.361 0.000 2.738 102 D HA 0.404 5.044 4.640 0.000 0.000 0.237 102 D C -1.094 175.102 176.300 -0.174 0.000 1.123 102 D CA -0.532 53.275 54.000 -0.321 0.000 0.856 102 D CB 1.837 42.530 40.800 -0.178 0.000 1.552 102 D HN 0.534 nan 8.370 nan 0.000 0.480 103 E N 1.454 121.643 120.200 -0.018 0.000 2.388 103 E HA 0.409 4.759 4.350 0.000 0.000 0.282 103 E C -1.711 174.972 176.600 0.140 0.000 1.026 103 E CA -0.552 55.947 56.400 0.164 0.000 0.820 103 E CB 1.369 31.408 29.700 0.566 0.000 1.226 103 E HN 0.354 nan 8.360 nan 0.000 0.432 104 I N 3.033 123.603 120.570 0.000 0.000 2.466 104 I HA 0.405 4.575 4.170 0.000 0.000 0.289 104 I C -0.942 175.218 176.117 0.072 0.000 1.026 104 I CA -0.764 60.439 61.300 -0.162 0.000 1.078 104 I CB 1.752 39.216 38.000 -0.892 0.000 1.249 104 I HN 0.371 nan 8.210 nan 0.000 0.429 105 D N 7.236 127.820 120.400 0.308 0.000 2.433 105 D HA 0.599 5.239 4.640 0.000 0.000 0.236 105 D C -0.606 176.105 176.300 0.685 0.000 1.026 105 D CA -0.288 54.014 54.000 0.502 0.000 0.884 105 D CB 3.213 44.267 40.800 0.423 0.000 1.384 105 D HN 0.271 nan 8.370 nan 0.000 0.477 106 I N 1.256 122.251 120.570 0.710 0.000 2.439 106 I HA 0.201 4.371 4.170 0.000 0.000 0.283 106 I C -0.433 175.903 176.117 0.365 0.000 1.023 106 I CA -0.393 61.284 61.300 0.629 0.000 1.100 106 I CB 1.585 40.082 38.000 0.829 0.000 1.238 106 I HN 0.066 nan 8.210 nan 0.000 0.445 107 E N 5.616 125.861 120.200 0.075 0.000 2.224 107 E HA 0.488 4.838 4.350 0.000 0.000 0.265 107 E C -1.486 174.963 176.600 -0.253 0.000 0.878 107 E CA -0.698 55.718 56.400 0.028 0.000 0.759 107 E CB 2.315 32.078 29.700 0.104 0.000 1.164 107 E HN 0.268 nan 8.360 nan 0.000 0.414 108 F N 2.982 122.873 119.950 -0.098 0.000 2.385 108 F HA 0.264 4.790 4.527 -0.000 0.000 0.360 108 F C 0.194 175.836 175.800 -0.262 0.000 1.122 108 F CA -0.782 57.104 58.000 -0.190 0.000 1.090 108 F CB 0.665 39.545 39.000 -0.200 0.000 1.150 108 F HN 0.212 nan 8.300 nan 0.000 0.472 109 L N 4.155 125.280 121.223 -0.163 0.000 2.407 109 L HA 0.140 4.480 4.340 0.000 0.000 0.282 109 L C 1.567 178.301 176.870 -0.226 0.000 1.110 109 L CA 0.095 54.758 54.840 -0.294 0.000 0.863 109 L CB 0.484 42.359 42.059 -0.305 0.000 1.207 109 L HN 0.958 nan 8.230 nan 0.000 0.454 110 G N 4.214 112.852 108.800 -0.270 0.000 2.469 110 G HA2 -0.308 3.652 3.960 0.000 0.000 0.220 110 G HA3 -0.308 3.652 3.960 0.000 0.000 0.220 110 G C 1.511 176.305 174.900 -0.177 0.000 1.136 110 G CA 0.949 45.920 45.100 -0.214 0.000 0.759 110 G HN 0.841 nan 8.290 nan 0.000 0.562 111 K N -0.545 119.735 120.400 -0.200 0.000 2.281 111 K HA -0.079 4.242 4.320 0.000 0.000 0.203 111 K C 0.113 176.636 176.600 -0.128 0.000 1.046 111 K CA 1.424 57.617 56.287 -0.156 0.000 0.938 111 K CB 0.209 32.608 32.500 -0.168 0.000 0.737 111 K HN 0.211 nan 8.250 nan 0.000 0.458 112 D N 0.791 121.113 120.400 -0.131 0.000 2.337 112 D HA 0.010 4.650 4.640 0.000 0.000 0.238 112 D C -0.495 175.749 176.300 -0.094 0.000 1.331 112 D CA -0.406 53.530 54.000 -0.108 0.000 0.967 112 D CB 1.185 41.920 40.800 -0.108 0.000 1.382 112 D HN 0.186 nan 8.370 nan 0.000 0.549 113 T N -0.691 113.818 114.554 -0.075 0.000 3.324 113 T HA 0.096 4.446 4.350 0.000 0.000 0.250 113 T C 1.098 175.768 174.700 -0.050 0.000 1.059 113 T CA 0.027 62.107 62.100 -0.034 0.000 0.951 113 T CB 0.040 68.870 68.868 -0.064 0.000 1.030 113 T HN 0.125 nan 8.240 nan 0.000 0.576 114 T N 1.557 116.053 114.554 -0.096 0.000 3.069 114 T HA 0.228 4.578 4.350 0.000 0.000 0.252 114 T C 0.334 174.914 174.700 -0.201 0.000 1.053 114 T CA -0.036 61.971 62.100 -0.154 0.000 0.964 114 T CB 0.098 68.899 68.868 -0.112 0.000 1.005 114 T HN 0.411 nan 8.240 nan 0.000 0.532 115 K N 0.582 120.879 120.400 -0.171 0.000 2.443 115 K HA 0.729 5.049 4.320 0.000 0.000 0.251 115 K C -1.429 174.994 176.600 -0.295 0.000 0.972 115 K CA -0.761 55.388 56.287 -0.229 0.000 0.833 115 K CB 2.986 35.359 32.500 -0.213 0.000 1.317 115 K HN -0.110 nan 8.250 nan 0.000 0.441 116 V N 0.846 120.477 119.914 -0.472 0.000 2.962 116 V HA 0.323 4.443 4.120 0.000 0.000 0.313 116 V C -1.398 174.216 176.094 -0.800 0.000 1.099 116 V CA -0.598 61.240 62.300 -0.770 0.000 0.971 116 V CB 2.122 33.384 31.823 -0.934 0.000 1.028 116 V HN 0.816 nan 8.190 nan 0.000 0.430 117 Q N 3.838 123.203 119.800 -0.724 0.000 2.331 117 Q HA 0.555 4.895 4.340 0.000 0.000 0.267 117 Q C -2.072 173.648 176.000 -0.467 0.000 1.006 117 Q CA -0.509 54.961 55.803 -0.555 0.000 0.818 117 Q CB 1.630 30.239 28.738 -0.216 0.000 1.276 117 Q HN 0.625 nan 8.270 nan 0.000 0.450 118 F N 2.374 122.105 119.950 -0.365 0.000 2.470 118 F HA 0.656 5.183 4.527 -0.000 0.000 0.329 118 F C 0.391 176.011 175.800 -0.302 0.000 1.072 118 F CA -0.837 56.849 58.000 -0.525 0.000 0.989 118 F CB 1.658 39.771 39.000 -1.479 0.000 1.193 118 F HN 0.656 nan 8.300 nan 0.000 0.481 119 N N -0.008 118.806 118.700 0.190 0.000 3.355 119 N HA 0.500 5.240 4.740 0.000 0.000 0.238 119 N C -2.086 173.732 175.510 0.513 0.000 1.466 119 N CA -0.779 52.426 53.050 0.258 0.000 0.882 119 N CB 1.530 40.077 38.487 0.100 0.000 1.406 119 N HN 0.534 nan 8.380 nan 0.000 0.500 120 Y N -1.697 118.658 120.300 0.093 0.000 2.604 120 Y HA 0.654 5.204 4.550 -0.000 0.000 0.331 120 Y C -2.111 173.682 175.900 -0.179 0.000 1.158 120 Y CA -1.039 57.079 58.100 0.030 0.000 1.056 120 Y CB 0.579 39.019 38.460 -0.033 0.000 1.330 120 Y HN 0.404 nan 8.280 nan 0.000 0.457 121 Y N 0.744 121.068 120.300 0.041 0.000 2.350 121 Y HA 0.677 5.227 4.550 0.000 0.000 0.338 121 Y C -0.478 175.262 175.900 -0.267 0.000 0.961 121 Y CA -0.985 56.980 58.100 -0.226 0.000 1.100 121 Y CB 2.658 40.818 38.460 -0.500 0.000 1.179 121 Y HN 0.710 nan 8.280 nan 0.000 0.454 122 T N 4.255 118.728 114.554 -0.135 0.000 2.815 122 T HA 0.212 4.562 4.350 0.000 0.000 0.289 122 T C -0.262 174.332 174.700 -0.178 0.000 1.000 122 T CA -1.005 61.035 62.100 -0.101 0.000 0.958 122 T CB 0.280 69.159 68.868 0.018 0.000 0.944 122 T HN 0.661 nan 8.240 nan 0.000 0.442 123 N N 2.350 120.926 118.700 -0.207 0.000 2.707 123 N HA -0.248 4.492 4.740 0.000 0.000 0.253 123 N C 1.246 176.592 175.510 -0.273 0.000 0.998 123 N CA 1.537 54.474 53.050 -0.189 0.000 0.751 123 N CB -1.271 37.168 38.487 -0.081 0.000 0.920 123 N HN 1.315 nan 8.380 nan 0.000 0.539 124 G N -2.856 105.561 108.800 -0.637 0.000 2.179 124 G HA2 -0.340 3.621 3.960 0.000 0.000 0.260 124 G HA3 -0.340 3.621 3.960 0.000 0.000 0.260 124 G C 0.044 174.695 174.900 -0.416 0.000 0.977 124 G CA 0.325 44.923 45.100 -0.836 0.000 0.641 124 G HN 0.497 nan 8.290 nan 0.000 0.533 125 V N 1.618 121.373 119.914 -0.265 0.000 2.368 125 V HA 0.665 4.785 4.120 0.000 0.000 0.266 125 V C 1.301 177.241 176.094 -0.256 0.000 1.045 125 V CA 0.245 62.450 62.300 -0.159 0.000 0.899 125 V CB 0.715 32.473 31.823 -0.108 0.000 1.006 125 V HN 0.598 nan 8.190 nan 0.000 0.470 126 G N 2.972 111.571 108.800 -0.336 0.000 3.022 126 G HA2 0.561 4.521 3.960 0.000 0.000 0.157 126 G HA3 0.561 4.521 3.960 0.000 0.000 0.157 126 G C 0.861 175.170 174.900 -0.985 0.000 1.468 126 G CA -0.078 44.502 45.100 -0.868 0.000 1.058 126 G HN 1.650 nan 8.290 nan 0.000 0.581 127 G N -1.778 106.529 108.800 -0.823 0.000 2.132 127 G HA2 -0.185 3.775 3.960 0.000 0.000 0.228 127 G HA3 -0.185 3.775 3.960 0.000 0.000 0.228 127 G C 0.230 174.637 174.900 -0.823 0.000 1.000 127 G CA 0.819 45.489 45.100 -0.716 0.000 0.693 127 G HN 0.931 nan 8.290 nan 0.000 0.515 128 H N -0.194 118.634 119.070 -0.404 0.000 2.475 128 H HA 0.442 4.998 4.556 -0.000 0.000 0.276 128 H C 0.686 175.926 175.328 -0.146 0.000 1.126 128 H CA -0.350 55.535 56.048 -0.273 0.000 1.023 128 H CB 0.429 29.913 29.762 -0.464 0.000 1.669 128 H HN 0.447 nan 8.280 nan 0.000 0.573 129 E N 1.842 121.967 120.200 -0.126 0.000 2.467 129 E HA 0.131 4.481 4.350 0.000 0.000 0.264 129 E C 0.051 176.562 176.600 -0.148 0.000 1.020 129 E CA 0.441 56.764 56.400 -0.128 0.000 0.945 129 E CB 0.495 30.102 29.700 -0.154 0.000 0.942 129 E HN 0.195 nan 8.360 nan 0.000 0.449 130 K N 1.151 121.415 120.400 -0.227 0.000 2.589 130 K HA 0.342 4.662 4.320 0.000 0.000 0.253 130 K C -2.095 174.253 176.600 -0.421 0.000 0.974 130 K CA -0.364 55.718 56.287 -0.341 0.000 0.835 130 K CB 1.241 33.392 32.500 -0.582 0.000 1.272 130 K HN 0.277 nan 8.250 nan 0.000 0.444 131 V N 6.165 125.873 119.914 -0.344 0.000 2.417 131 V HA 0.592 4.712 4.120 0.000 0.000 0.291 131 V C -0.261 175.625 176.094 -0.346 0.000 1.024 131 V CA -0.670 61.407 62.300 -0.371 0.000 0.861 131 V CB 1.081 32.760 31.823 -0.239 0.000 0.985 131 V HN 0.738 nan 8.190 nan 0.000 0.436 132 I N 2.053 122.369 120.570 -0.423 0.000 2.646 132 I HA 0.675 4.845 4.170 0.000 0.000 0.299 132 I C 0.060 176.035 176.117 -0.236 0.000 1.036 132 I CA -0.173 60.964 61.300 -0.272 0.000 1.074 132 I CB 2.312 40.195 38.000 -0.194 0.000 1.258 132 I HN 0.355 nan 8.210 nan 0.000 0.430 133 S N 4.571 120.177 115.700 -0.156 0.000 2.505 133 S HA 0.373 4.843 4.470 0.000 0.000 0.276 133 S C 1.005 175.511 174.600 -0.158 0.000 1.274 133 S CA -0.496 57.615 58.200 -0.150 0.000 1.053 133 S CB 0.643 63.785 63.200 -0.097 0.000 0.919 133 S HN 0.636 nan 8.310 nan 0.000 0.490 134 L N 2.972 124.032 121.223 -0.272 0.000 2.270 134 L HA 0.181 4.521 4.340 0.000 0.000 0.210 134 L C 1.972 178.634 176.870 -0.346 0.000 1.104 134 L CA 0.650 55.245 54.840 -0.409 0.000 0.804 134 L CB -0.425 41.088 42.059 -0.910 0.000 0.937 134 L HN 0.961 nan 8.230 nan 0.000 0.450 135 G N 0.089 108.744 108.800 -0.242 0.000 2.175 135 G HA2 -0.291 3.669 3.960 0.000 0.000 0.244 135 G HA3 -0.291 3.669 3.960 0.000 0.000 0.244 135 G C 0.127 175.084 174.900 0.095 0.000 0.982 135 G CA 0.198 45.286 45.100 -0.020 0.000 0.641 135 G HN 0.352 nan 8.290 nan 0.000 0.527 136 F N -1.953 117.996 119.950 -0.002 0.000 2.817 136 F HA 0.708 5.235 4.527 -0.000 0.000 0.317 136 F C -1.155 174.627 175.800 -0.030 0.000 1.168 136 F CA -1.599 56.394 58.000 -0.012 0.000 0.911 136 F CB 0.727 39.716 39.000 -0.017 0.000 1.337 136 F HN -0.055 nan 8.300 nan 0.000 0.464 137 D N 1.350 121.877 120.400 0.211 0.000 2.411 137 D HA 0.445 5.085 4.640 0.000 0.000 0.225 137 D C 1.135 177.544 176.300 0.181 0.000 1.156 137 D CA 0.355 54.408 54.000 0.088 0.000 0.874 137 D CB 1.593 42.424 40.800 0.052 0.000 1.034 137 D HN 0.888 nan 8.370 nan 0.000 0.502 138 A N 3.230 126.102 122.820 0.087 0.000 1.971 138 A HA -0.263 4.057 4.320 0.000 0.000 0.222 138 A C 2.078 179.635 177.584 -0.045 0.000 1.182 138 A CA 2.385 54.489 52.037 0.111 0.000 0.649 138 A CB -0.606 18.394 19.000 0.001 0.000 0.818 138 A HN 0.628 nan 8.150 nan 0.000 0.458 139 S N -1.075 114.567 115.700 -0.098 0.000 2.515 139 S HA 0.002 4.472 4.470 0.000 0.000 0.231 139 S C 1.500 176.038 174.600 -0.103 0.000 0.987 139 S CA 1.126 59.234 58.200 -0.154 0.000 0.936 139 S CB -0.172 62.946 63.200 -0.135 0.000 0.766 139 S HN 0.628 nan 8.310 nan 0.000 0.528 140 K N 0.807 121.197 120.400 -0.017 0.000 2.400 140 K HA 0.308 4.628 4.320 0.000 0.000 0.194 140 K C 0.852 177.458 176.600 0.009 0.000 1.033 140 K CA 0.427 56.718 56.287 0.005 0.000 1.021 140 K CB 0.419 32.951 32.500 0.053 0.000 0.808 140 K HN 0.518 nan 8.250 nan 0.000 0.505 141 G N -0.119 108.686 108.800 0.009 0.000 2.506 141 G HA2 0.371 4.332 3.960 0.000 0.000 0.292 141 G HA3 0.371 4.332 3.960 0.000 0.000 0.292 141 G C -1.675 173.225 174.900 0.001 0.000 1.425 141 G CA -0.942 44.171 45.100 0.022 0.000 0.788 141 G HN -0.077 nan 8.290 nan 0.000 0.490 142 F N 0.586 120.508 119.950 -0.046 0.000 2.412 142 F HA 0.635 5.162 4.527 -0.000 0.000 0.348 142 F C 0.778 176.451 175.800 -0.212 0.000 1.102 142 F CA 0.261 58.224 58.000 -0.062 0.000 1.196 142 F CB 1.473 40.407 39.000 -0.110 0.000 1.144 142 F HN 0.359 nan 8.300 nan 0.000 0.541 143 H N -1.059 118.028 119.070 0.027 0.000 2.907 143 H HA 0.571 5.127 4.556 -0.000 0.000 0.361 143 H C -0.792 174.372 175.328 -0.274 0.000 1.194 143 H CA -0.998 54.949 56.048 -0.169 0.000 1.152 143 H CB 1.593 31.190 29.762 -0.274 0.000 1.867 143 H HN 0.412 nan 8.280 nan 0.000 0.561 144 T N 1.435 115.840 114.554 -0.248 0.000 2.797 144 T HA 0.504 4.854 4.350 0.000 0.000 0.279 144 T C -1.119 173.405 174.700 -0.294 0.000 0.991 144 T CA -0.679 61.300 62.100 -0.203 0.000 0.979 144 T CB 0.300 69.164 68.868 -0.007 0.000 0.943 144 T HN 0.300 nan 8.240 nan 0.000 0.444 145 Y N 0.630 121.059 120.300 0.216 0.000 2.462 145 Y HA 0.731 5.282 4.550 0.000 0.000 0.346 145 Y C 0.124 176.196 175.900 0.286 0.000 0.976 145 Y CA -1.117 57.195 58.100 0.353 0.000 1.044 145 Y CB 2.026 40.773 38.460 0.479 0.000 1.230 145 Y HN 0.921 nan 8.280 nan 0.000 0.455 146 A N 2.351 125.495 122.820 0.540 0.000 2.594 146 A HA 0.902 5.222 4.320 0.000 0.000 0.291 146 A C -2.029 175.869 177.584 0.523 0.000 1.105 146 A CA -0.753 51.534 52.037 0.417 0.000 0.694 146 A CB 1.378 20.579 19.000 0.336 0.000 1.291 146 A HN 0.743 nan 8.150 nan 0.000 0.410 147 F N -0.374 119.817 119.950 0.401 0.000 2.581 147 F HA 0.734 5.261 4.527 -0.000 0.000 0.311 147 F C -1.203 174.784 175.800 0.311 0.000 1.113 147 F CA -1.338 56.724 58.000 0.103 0.000 0.935 147 F CB 1.527 40.234 39.000 -0.488 0.000 1.232 147 F HN 0.410 nan 8.300 nan 0.000 0.445 148 D N 3.217 123.932 120.400 0.525 0.000 2.349 148 D HA 0.202 4.842 4.640 0.000 0.000 0.232 148 D C -1.794 174.803 176.300 0.494 0.000 1.071 148 D CA -0.020 54.303 54.000 0.537 0.000 0.832 148 D CB 0.784 41.915 40.800 0.551 0.000 1.086 148 D HN 0.665 nan 8.370 nan 0.000 0.504 149 W N 6.166 127.672 121.300 0.342 0.000 2.278 149 W HA 0.382 5.042 4.660 -0.000 0.000 0.317 149 W C -1.289 175.313 176.519 0.139 0.000 1.030 149 W CA -0.688 56.770 57.345 0.189 0.000 1.334 149 W CB 0.402 30.073 29.460 0.352 0.000 1.215 149 W HN 0.240 nan 8.180 nan 0.000 0.405 150 Q N 6.612 126.212 119.800 -0.334 0.000 2.399 150 Q HA 0.314 4.654 4.340 0.000 0.000 0.276 150 Q C -1.688 173.823 176.000 -0.816 0.000 1.098 150 Q CA -2.059 53.260 55.803 -0.807 0.000 0.827 150 Q CB 1.465 29.560 28.738 -1.072 0.000 1.386 150 Q HN 0.178 nan 8.270 nan 0.000 0.443 151 P HA -0.203 nan 4.420 nan 0.000 0.218 151 P C 0.815 177.944 177.300 -0.286 0.000 1.150 151 P CA 2.009 64.694 63.100 -0.692 0.000 0.841 151 P CB 0.203 31.526 31.700 -0.629 0.000 0.784 152 G N -3.429 105.193 108.800 -0.297 0.000 2.939 152 G HA2 0.224 4.184 3.960 0.000 0.000 0.216 152 G HA3 0.224 4.184 3.960 0.000 0.000 0.216 152 G C -0.012 174.903 174.900 0.025 0.000 1.125 152 G CA 0.159 45.211 45.100 -0.080 0.000 0.766 152 G HN 0.352 nan 8.290 nan 0.000 0.541 153 Y N -1.681 118.594 120.300 -0.041 0.000 2.705 153 Y HA 0.757 5.308 4.550 0.000 0.000 0.332 153 Y C -1.414 174.451 175.900 -0.058 0.000 1.221 153 Y CA -2.490 55.574 58.100 -0.061 0.000 1.059 153 Y CB 1.013 39.439 38.460 -0.057 0.000 1.298 153 Y HN -0.139 nan 8.280 nan 0.000 0.459 154 I N 2.205 122.813 120.570 0.063 0.000 2.478 154 I HA 0.429 4.599 4.170 0.000 0.000 0.287 154 I C -1.081 174.924 176.117 -0.187 0.000 1.042 154 I CA -0.876 60.302 61.300 -0.202 0.000 1.067 154 I CB 2.023 39.549 38.000 -0.789 0.000 1.233 154 I HN 0.513 nan 8.210 nan 0.000 0.431 155 K N 6.013 126.378 120.400 -0.058 0.000 2.292 155 K HA 0.494 4.815 4.320 0.000 0.000 0.257 155 K C -1.502 174.952 176.600 -0.244 0.000 0.940 155 K CA -0.692 55.517 56.287 -0.131 0.000 0.811 155 K CB 2.436 34.868 32.500 -0.113 0.000 1.120 155 K HN 0.464 nan 8.250 nan 0.000 0.428 156 W N 2.813 123.868 121.300 -0.408 0.000 2.573 156 W HA 0.343 5.003 4.660 0.000 0.000 0.326 156 W C -0.613 175.621 176.519 -0.475 0.000 1.049 156 W CA -0.596 56.491 57.345 -0.429 0.000 1.220 156 W CB 1.356 30.169 29.460 -1.079 0.000 1.373 156 W HN 0.507 nan 8.180 nan 0.000 0.507 157 Y N 0.593 121.091 120.300 0.330 0.000 2.512 157 Y HA 0.489 5.039 4.550 -0.000 0.000 0.348 157 Y C -0.129 176.011 175.900 0.400 0.000 0.990 157 Y CA -1.106 57.184 58.100 0.317 0.000 1.033 157 Y CB 1.850 40.456 38.460 0.242 0.000 1.259 157 Y HN -0.082 nan 8.280 nan 0.000 0.461 158 V N 2.562 122.790 119.914 0.523 0.000 2.444 158 V HA 0.246 4.366 4.120 0.000 0.000 0.294 158 V C -0.671 175.595 176.094 0.286 0.000 1.022 158 V CA -1.164 61.385 62.300 0.414 0.000 0.850 158 V CB 1.430 33.548 31.823 0.491 0.000 0.992 158 V HN 0.924 nan 8.190 nan 0.000 0.426 159 D N 4.264 124.750 120.400 0.144 0.000 2.737 159 D HA -0.211 4.429 4.640 0.000 0.000 0.233 159 D C 1.366 177.753 176.300 0.145 0.000 1.155 159 D CA 1.743 55.814 54.000 0.119 0.000 0.667 159 D CB -0.973 39.903 40.800 0.128 0.000 1.060 159 D HN 1.446 nan 8.370 nan 0.000 0.427 160 G N -2.197 106.705 108.800 0.169 0.000 2.184 160 G HA2 -0.324 3.636 3.960 0.000 0.000 0.264 160 G HA3 -0.324 3.636 3.960 0.000 0.000 0.264 160 G C 0.377 175.415 174.900 0.230 0.000 0.975 160 G CA 0.341 45.508 45.100 0.111 0.000 0.642 160 G HN 0.621 nan 8.290 nan 0.000 0.536 161 V N 2.104 122.220 119.914 0.336 0.000 2.394 161 V HA 0.488 4.609 4.120 0.000 0.000 0.282 161 V C 1.189 177.560 176.094 0.461 0.000 1.031 161 V CA -0.901 61.612 62.300 0.355 0.000 0.881 161 V CB 1.823 33.801 31.823 0.259 0.000 0.982 161 V HN 0.368 nan 8.190 nan 0.000 0.451 162 L N 5.507 126.967 121.223 0.396 0.000 2.584 162 L HA 0.114 4.454 4.340 0.000 0.000 0.272 162 L C 1.060 177.973 176.870 0.071 0.000 1.195 162 L CA 0.248 55.091 54.840 0.004 0.000 0.920 162 L CB 0.518 42.600 42.059 0.038 0.000 1.173 162 L HN 0.724 nan 8.230 nan 0.000 0.489 163 K N 2.706 123.149 120.400 0.072 0.000 2.287 163 K HA 0.128 4.448 4.320 0.000 0.000 0.199 163 K C -0.060 176.712 176.600 0.288 0.000 1.061 163 K CA 0.523 56.954 56.287 0.240 0.000 0.976 163 K CB 0.177 32.942 32.500 0.442 0.000 0.898 163 K HN 0.705 nan 8.250 nan 0.000 0.492 164 H N -1.228 117.894 119.070 0.086 0.000 3.079 164 H HA 0.411 4.967 4.556 -0.000 0.000 0.356 164 H C -1.578 173.867 175.328 0.194 0.000 1.221 164 H CA -0.396 55.733 56.048 0.135 0.000 1.185 164 H CB 1.523 31.391 29.762 0.176 0.000 1.882 164 H HN -0.147 nan 8.280 nan 0.000 0.543 165 T N 2.869 117.214 114.554 -0.349 0.000 2.861 165 T HA 0.806 5.156 4.350 0.000 0.000 0.287 165 T C -0.895 173.612 174.700 -0.321 0.000 1.003 165 T CA -0.104 61.853 62.100 -0.237 0.000 0.977 165 T CB 1.295 70.080 68.868 -0.138 0.000 0.996 165 T HN 0.784 nan 8.240 nan 0.000 0.448 166 A N 1.288 124.041 122.820 -0.111 0.000 2.413 166 A HA 0.831 5.151 4.320 0.000 0.000 0.307 166 A C 0.756 178.342 177.584 0.004 0.000 1.087 166 A CA -0.636 51.386 52.037 -0.026 0.000 0.750 166 A CB 1.292 20.328 19.000 0.059 0.000 1.296 166 A HN 0.901 nan 8.150 nan 0.000 0.423 167 T N -2.291 112.292 114.554 0.049 0.000 3.130 167 T HA 0.533 4.883 4.350 0.000 0.000 0.288 167 T C 0.442 175.185 174.700 0.071 0.000 0.936 167 T CA 0.734 62.870 62.100 0.059 0.000 0.897 167 T CB -0.130 68.779 68.868 0.068 0.000 1.178 167 T HN 1.514 nan 8.240 nan 0.000 0.543 168 A N 2.385 125.271 122.820 0.111 0.000 2.290 168 A HA 0.608 4.928 4.320 0.000 0.000 0.310 168 A C 0.307 177.978 177.584 0.144 0.000 1.202 168 A CA -0.678 51.433 52.037 0.125 0.000 0.837 168 A CB -0.101 18.988 19.000 0.147 0.000 1.139 168 A HN 0.392 nan 8.150 nan 0.000 0.509 169 N N 1.000 119.769 118.700 0.114 0.000 2.669 169 N HA -0.144 4.596 4.740 0.000 0.000 0.266 169 N C -0.330 175.278 175.510 0.162 0.000 1.024 169 N CA 0.747 53.868 53.050 0.118 0.000 0.766 169 N CB -1.180 37.371 38.487 0.106 0.000 0.898 169 N HN 0.524 nan 8.380 nan 0.000 0.548 170 I N 0.900 121.540 120.570 0.116 0.000 2.556 170 I HA 0.159 4.329 4.170 0.000 0.000 0.284 170 I C -1.231 175.000 176.117 0.190 0.000 1.114 170 I CA -2.122 59.233 61.300 0.091 0.000 1.418 170 I CB -0.385 37.654 38.000 0.065 0.000 1.394 170 I HN 0.046 nan 8.210 nan 0.000 0.552 171 P HA 0.111 nan 4.420 nan 0.000 0.270 171 P C 0.141 177.735 177.300 0.489 0.000 1.227 171 P CA -0.015 63.225 63.100 0.234 0.000 0.788 171 P CB 0.507 32.242 31.700 0.059 0.000 0.926 172 S N -3.151 112.767 115.700 0.364 0.000 2.744 172 S HA 0.097 4.567 4.470 0.000 0.000 0.265 172 S C 0.267 174.949 174.600 0.137 0.000 1.065 172 S CA -0.254 58.102 58.200 0.261 0.000 1.191 172 S CB -0.516 62.806 63.200 0.202 0.000 1.150 172 S HN 0.380 nan 8.310 nan 0.000 0.646 173 T N 5.658 120.338 114.554 0.210 0.000 2.780 173 T HA 0.465 4.815 4.350 0.000 0.000 0.294 173 T C -2.635 172.226 174.700 0.267 0.000 0.949 173 T CA -1.071 61.127 62.100 0.164 0.000 1.074 173 T CB 0.823 69.776 68.868 0.142 0.000 0.910 173 T HN 0.140 nan 8.240 nan 0.000 0.501 174 P HA 0.435 nan 4.420 nan 0.000 0.270 174 P C 0.167 177.615 177.300 0.247 0.000 1.223 174 P CA -0.110 63.098 63.100 0.181 0.000 0.785 174 P CB 0.621 32.309 31.700 -0.020 0.000 0.923 175 G N 0.321 109.253 108.800 0.219 0.000 2.682 175 G HA2 0.466 4.426 3.960 0.000 0.000 0.303 175 G HA3 0.466 4.426 3.960 0.000 0.000 0.303 175 G C -1.466 173.511 174.900 0.128 0.000 1.341 175 G CA -0.837 44.381 45.100 0.197 0.000 0.784 175 G HN 0.326 nan 8.290 nan 0.000 0.497 176 K N -0.402 120.062 120.400 0.108 0.000 2.118 176 K HA 0.539 4.859 4.320 0.000 0.000 0.264 176 K C -0.521 176.100 176.600 0.035 0.000 1.000 176 K CA -0.385 55.939 56.287 0.061 0.000 0.929 176 K CB 2.009 34.521 32.500 0.021 0.000 1.021 176 K HN 0.249 nan 8.250 nan 0.000 0.463 177 I N 3.179 123.778 120.570 0.049 0.000 2.331 177 I HA 0.250 4.420 4.170 0.000 0.000 0.292 177 I C -0.166 175.917 176.117 -0.058 0.000 0.998 177 I CA -0.108 61.199 61.300 0.010 0.000 1.267 177 I CB 0.780 38.923 38.000 0.238 0.000 1.386 177 I HN 0.381 nan 8.210 nan 0.000 0.476 178 M N 6.850 126.211 119.600 -0.399 0.000 2.572 178 M HA 0.577 5.057 4.480 0.000 0.000 0.299 178 M C -1.153 174.857 176.300 -0.483 0.000 1.205 178 M CA -0.595 54.394 55.300 -0.519 0.000 0.876 178 M CB 2.851 34.868 32.600 -0.972 0.000 1.728 178 M HN 0.448 nan 8.290 nan 0.000 0.458 179 M N 2.724 122.235 119.600 -0.148 0.000 2.386 179 M HA 0.474 4.954 4.480 0.000 0.000 0.293 179 M C -1.236 175.151 176.300 0.146 0.000 1.120 179 M CA -0.457 54.853 55.300 0.016 0.000 0.909 179 M CB 2.459 34.843 32.600 -0.360 0.000 1.661 179 M HN 0.806 nan 8.290 nan 0.000 0.452 180 N N 2.308 121.246 118.700 0.396 0.000 2.927 180 N HA 0.759 5.499 4.740 0.000 0.000 0.248 180 N C -2.317 173.495 175.510 0.504 0.000 1.443 180 N CA -0.943 52.363 53.050 0.426 0.000 0.870 180 N CB 1.436 40.196 38.487 0.455 0.000 1.444 180 N HN 0.561 nan 8.380 nan 0.000 0.519 181 L N 0.384 121.905 121.223 0.497 0.000 2.409 181 L HA 0.872 5.212 4.340 0.000 0.000 0.272 181 L C -1.727 175.375 176.870 0.386 0.000 0.980 181 L CA -0.313 54.714 54.840 0.310 0.000 0.826 181 L CB 0.987 43.161 42.059 0.192 0.000 1.268 181 L HN 0.781 nan 8.230 nan 0.000 0.407 182 W N 3.265 124.572 121.300 0.012 0.000 3.066 182 W HA 0.438 5.098 4.660 0.000 0.000 0.330 182 W C -1.799 174.519 176.519 -0.336 0.000 1.253 182 W CA -0.847 56.429 57.345 -0.114 0.000 1.187 182 W CB 0.920 30.380 29.460 -0.001 0.000 1.434 182 W HN 0.807 nan 8.180 nan 0.000 0.572 183 N N 0.700 119.275 118.700 -0.210 0.000 2.399 183 N HA 0.647 5.387 4.740 0.000 0.000 0.295 183 N C -0.122 175.316 175.510 -0.119 0.000 1.048 183 N CA -0.570 52.178 53.050 -0.504 0.000 0.886 183 N CB 2.457 40.320 38.487 -1.040 0.000 1.185 183 N HN 0.692 nan 8.380 nan 0.000 0.487 184 G N 0.159 108.854 108.800 -0.174 0.000 2.531 184 G HA2 0.695 4.655 3.960 0.000 0.000 0.313 184 G HA3 0.695 4.655 3.960 0.000 0.000 0.313 184 G C -0.961 173.945 174.900 0.009 0.000 1.238 184 G CA -0.632 44.487 45.100 0.031 0.000 0.994 184 G HN 0.667 nan 8.290 nan 0.000 0.493 185 T N -2.969 111.615 114.554 0.051 0.000 2.956 185 T HA 0.520 4.870 4.350 0.000 0.000 0.312 185 T C 0.671 175.406 174.700 0.059 0.000 1.151 185 T CA 0.315 62.444 62.100 0.048 0.000 1.024 185 T CB 1.474 70.371 68.868 0.048 0.000 1.140 185 T HN 2.113 nan 8.240 nan 0.000 0.473 186 G N 0.786 109.616 108.800 0.051 0.000 2.155 186 G HA2 -0.236 3.724 3.960 0.000 0.000 0.257 186 G HA3 -0.236 3.724 3.960 0.000 0.000 0.257 186 G C 0.404 175.355 174.900 0.085 0.000 0.983 186 G CA 0.434 45.568 45.100 0.057 0.000 0.676 186 G HN 1.878 nan 8.290 nan 0.000 0.528 187 V N -3.283 116.695 119.914 0.107 0.000 2.925 187 V HA 0.395 4.515 4.120 0.000 0.000 0.361 187 V C 1.203 177.376 176.094 0.132 0.000 1.361 187 V CA 0.417 62.829 62.300 0.186 0.000 1.184 187 V CB 0.603 32.652 31.823 0.377 0.000 1.245 187 V HN -0.003 nan 8.190 nan 0.000 0.575 188 D N 2.924 123.362 120.400 0.063 0.000 2.228 188 D HA -0.192 4.448 4.640 0.000 0.000 0.203 188 D C 1.876 178.194 176.300 0.029 0.000 0.988 188 D CA 2.079 56.090 54.000 0.019 0.000 0.864 188 D CB 0.067 40.873 40.800 0.009 0.000 0.928 188 D HN 0.792 nan 8.370 nan 0.000 0.469 189 D N -1.184 119.258 120.400 0.071 0.000 2.317 189 D HA -0.129 4.511 4.640 0.000 0.000 0.211 189 D C 1.869 178.247 176.300 0.130 0.000 0.966 189 D CA 0.232 54.274 54.000 0.070 0.000 0.876 189 D CB -0.527 40.306 40.800 0.055 0.000 0.927 189 D HN 0.315 nan 8.370 nan 0.000 0.519 190 W N 1.288 122.551 121.300 -0.060 0.000 2.633 190 W HA 0.276 4.936 4.660 -0.000 0.000 0.295 190 W C 1.727 178.184 176.519 -0.103 0.000 1.133 190 W CA 0.477 57.777 57.345 -0.075 0.000 1.490 190 W CB -0.423 29.001 29.460 -0.061 0.000 1.127 190 W HN -0.155 nan 8.180 nan 0.000 0.538 191 L N 0.883 121.934 121.223 -0.287 0.000 2.529 191 L HA 0.326 4.666 4.340 0.000 0.000 0.223 191 L C 1.190 177.885 176.870 -0.291 0.000 1.113 191 L CA 0.642 55.173 54.840 -0.516 0.000 0.861 191 L CB -1.055 40.629 42.059 -0.626 0.000 1.012 191 L HN 0.157 nan 8.230 nan 0.000 0.461 192 G N 0.636 109.341 108.800 -0.157 0.000 2.795 192 G HA2 -0.218 3.742 3.960 0.000 0.000 0.664 192 G HA3 -0.218 3.742 3.960 0.000 0.000 0.664 192 G C -0.181 174.663 174.900 -0.093 0.000 1.381 192 G CA -0.279 44.757 45.100 -0.107 0.000 0.853 192 G HN 0.317 nan 8.290 nan 0.000 0.545 193 S N -0.401 115.263 115.700 -0.060 0.000 2.554 193 S HA 0.594 5.064 4.470 0.000 0.000 0.278 193 S C -0.021 174.574 174.600 -0.009 0.000 1.242 193 S CA -0.482 57.697 58.200 -0.035 0.000 1.051 193 S CB 1.795 64.980 63.200 -0.024 0.000 0.986 193 S HN 1.617 nan 8.310 nan 0.000 0.502 194 Y N 3.009 123.209 120.300 -0.167 0.000 2.480 194 Y HA 0.216 4.766 4.550 0.000 0.000 0.338 194 Y C 1.071 176.867 175.900 -0.174 0.000 1.220 194 Y CA -0.497 57.475 58.100 -0.215 0.000 1.430 194 Y CB 0.520 38.812 38.460 -0.280 0.000 1.311 194 Y HN 0.908 nan 8.280 nan 0.000 0.575 195 N N 1.896 120.299 118.700 -0.494 0.000 2.204 195 N HA 0.184 4.924 4.740 0.000 0.000 0.219 195 N C 0.946 176.018 175.510 -0.730 0.000 1.151 195 N CA 0.377 53.144 53.050 -0.471 0.000 0.867 195 N CB 0.386 38.719 38.487 -0.256 0.000 1.043 195 N HN 0.926 nan 8.380 nan 0.000 0.516 196 G N -0.715 107.098 108.800 -1.644 0.000 2.176 196 G HA2 -0.187 3.773 3.960 0.000 0.000 0.253 196 G HA3 -0.187 3.773 3.960 0.000 0.000 0.253 196 G C 0.261 174.829 174.900 -0.554 0.000 0.979 196 G CA 0.025 44.463 45.100 -1.104 0.000 0.641 196 G HN 0.802 nan 8.290 nan 0.000 0.530 197 A N 0.165 122.693 122.820 -0.488 0.000 2.520 197 A HA 0.599 4.919 4.320 0.000 0.000 0.245 197 A C 0.432 177.992 177.584 -0.039 0.000 1.072 197 A CA 1.119 53.058 52.037 -0.163 0.000 0.761 197 A CB -0.021 18.908 19.000 -0.119 0.000 1.004 197 A HN 2.112 nan 8.150 nan 0.000 0.499 198 N N 1.138 119.834 118.700 -0.006 0.000 2.636 198 N HA 0.650 5.390 4.740 0.000 0.000 0.261 198 N C -3.352 172.151 175.510 -0.013 0.000 1.195 198 N CA -1.190 51.864 53.050 0.007 0.000 0.902 198 N CB 1.160 39.720 38.487 0.121 0.000 1.627 198 N HN 0.322 nan 8.380 nan 0.000 0.491 199 P HA 0.483 nan 4.420 nan 0.000 0.284 199 P C -1.349 175.714 177.300 -0.395 0.000 1.258 199 P CA -0.590 62.366 63.100 -0.240 0.000 0.824 199 P CB 0.783 32.287 31.700 -0.327 0.000 1.038 200 L N 2.161 123.082 121.223 -0.504 0.000 2.362 200 L HA 0.488 4.828 4.340 0.000 0.000 0.271 200 L C -0.667 175.808 176.870 -0.658 0.000 1.002 200 L CA -1.038 53.536 54.840 -0.442 0.000 0.818 200 L CB 0.885 42.804 42.059 -0.234 0.000 1.298 200 L HN 0.369 nan 8.230 nan 0.000 0.420 201 Y N 0.561 120.835 120.300 -0.044 0.000 2.477 201 Y HA 0.774 5.324 4.550 -0.000 0.000 0.347 201 Y C 0.101 175.947 175.900 -0.090 0.000 0.981 201 Y CA -1.065 57.007 58.100 -0.046 0.000 1.033 201 Y CB 2.106 40.541 38.460 -0.041 0.000 1.245 201 Y HN 0.626 nan 8.280 nan 0.000 0.455 202 A N 2.264 125.136 122.820 0.085 0.000 2.342 202 A HA 0.774 5.094 4.320 0.000 0.000 0.323 202 A C -0.851 176.677 177.584 -0.093 0.000 1.125 202 A CA -0.722 51.272 52.037 -0.072 0.000 0.785 202 A CB 0.869 19.832 19.000 -0.061 0.000 1.221 202 A HN 0.799 nan 8.150 nan 0.000 0.463 203 E N 0.491 120.493 120.200 -0.330 0.000 2.238 203 E HA 0.528 4.878 4.350 0.000 0.000 0.267 203 E C -1.931 174.445 176.600 -0.374 0.000 0.887 203 E CA -0.367 55.922 56.400 -0.185 0.000 0.769 203 E CB 2.108 31.810 29.700 0.004 0.000 1.187 203 E HN 0.625 nan 8.360 nan 0.000 0.416 204 Y N 0.969 121.327 120.300 0.098 0.000 2.338 204 Y HA 0.130 4.681 4.550 0.000 0.000 0.333 204 Y C 0.547 176.469 175.900 0.037 0.000 0.968 204 Y CA -0.704 57.443 58.100 0.077 0.000 1.123 204 Y CB 1.549 40.001 38.460 -0.014 0.000 1.165 204 Y HN 0.551 nan 8.280 nan 0.000 0.452 205 D N 2.948 123.395 120.400 0.079 0.000 2.216 205 D HA 0.005 4.645 4.640 0.000 0.000 0.208 205 D C -0.325 176.010 176.300 0.060 0.000 0.960 205 D CA 1.255 55.207 54.000 -0.080 0.000 0.861 205 D CB 0.519 41.113 40.800 -0.343 0.000 0.985 205 D HN 0.586 nan 8.370 nan 0.000 0.493 206 W N -1.187 120.096 121.300 -0.030 0.000 3.057 206 W HA 0.519 5.179 4.660 -0.000 0.000 0.328 206 W C -1.971 174.490 176.519 -0.097 0.000 1.232 206 W CA -0.862 56.367 57.345 -0.193 0.000 1.187 206 W CB 0.420 29.667 29.460 -0.354 0.000 1.417 206 W HN -0.437 nan 8.180 nan 0.000 0.569 207 V N 1.999 122.053 119.914 0.234 0.000 2.709 207 V HA 0.514 4.634 4.120 0.000 0.000 0.308 207 V C -0.531 175.761 176.094 0.331 0.000 1.062 207 V CA -0.824 61.647 62.300 0.285 0.000 0.901 207 V CB 1.962 33.965 31.823 0.299 0.000 1.003 207 V HN 0.482 nan 8.190 nan 0.000 0.425 208 K N 3.452 124.134 120.400 0.470 0.000 2.443 208 K HA 0.543 4.863 4.320 0.000 0.000 0.252 208 K C -2.167 174.612 176.600 0.299 0.000 0.933 208 K CA -0.682 55.837 56.287 0.388 0.000 0.792 208 K CB 2.206 34.975 32.500 0.449 0.000 1.185 208 K HN 0.681 nan 8.250 nan 0.000 0.425 209 Y N 1.734 122.080 120.300 0.077 0.000 2.350 209 Y HA 0.396 4.946 4.550 0.000 0.000 0.338 209 Y C -1.359 174.503 175.900 -0.064 0.000 0.961 209 Y CA -0.393 57.631 58.100 -0.126 0.000 1.100 209 Y CB 2.044 40.338 38.460 -0.277 0.000 1.179 209 Y HN 0.420 nan 8.280 nan 0.000 0.454 210 T N 5.537 119.595 114.554 -0.827 0.000 2.842 210 T HA 0.294 4.644 4.350 0.000 0.000 0.308 210 T C -0.325 173.891 174.700 -0.806 0.000 1.041 210 T CA -0.638 61.057 62.100 -0.675 0.000 0.964 210 T CB 0.371 69.067 68.868 -0.287 0.000 0.972 210 T HN 0.781 nan 8.240 nan 0.000 0.460 211 S N 4.792 120.044 115.700 -0.747 0.000 2.569 211 S HA 0.352 4.822 4.470 0.000 0.000 0.274 211 S C 0.331 174.852 174.600 -0.133 0.000 1.353 211 S CA -0.034 57.962 58.200 -0.340 0.000 1.023 211 S CB 0.041 63.203 63.200 -0.063 0.000 0.876 211 S HN 0.940 nan 8.310 nan 0.000 0.540 212 N N 0.000 118.689 118.700 -0.019 0.000 1.763 212 N HA 0.000 4.740 4.740 0.000 0.000 0.220 212 N CA 0.000 53.047 53.050 -0.005 0.000 0.885 212 N CB 0.000 38.471 38.487 -0.026 0.000 1.341 212 N HN 0.000 nan 8.380 nan 0.000 0.667