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 1pbt_1_A DATA FIRST_RESID 2 DATA SEQUENCE EKTVIYLLED GYVDFVVEKI RTKXEKLLEE KDKIFVVLAG GRTPLPVYEK DATA SEQUENCE LAEQKFPWNR IHFFLSDERY VPLDSDQSNF RNINEVLFSR AKIPSGNVHY DATA SEQUENCE VDTSLPIEKA CEKYEREIRS ATDQFDLAIL GXGPDGHVAS IFDLETGNKD DATA SEQUENCE NLVTFTDPSG DPKVPRVTLT FRALNTSLYV LFLIRGKEKI NRLTEILKDT DATA SEQUENCE PLPAYFVRGK EKTVWFVGK 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 2 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.571 176.600 -0.048 0.000 1.382 2 E CA 0.000 56.362 56.400 -0.063 0.000 0.976 2 E CB 0.000 29.659 29.700 -0.068 0.000 0.812 3 K N 1.338 121.709 120.400 -0.049 0.000 2.428 3 K HA 0.588 4.906 4.320 -0.004 0.000 0.279 3 K C -1.076 175.519 176.600 -0.008 0.000 1.041 3 K CA -0.572 55.699 56.287 -0.027 0.000 0.887 3 K CB 0.808 33.298 32.500 -0.017 0.000 1.535 3 K HN 0.337 nan 8.250 nan 0.000 0.417 4 T N 0.599 115.163 114.554 0.017 0.000 2.856 4 T HA 0.586 4.934 4.350 -0.004 0.000 0.283 4 T C -0.922 173.813 174.700 0.059 0.000 1.008 4 T CA -0.608 61.538 62.100 0.076 0.000 0.997 4 T CB 1.437 70.371 68.868 0.110 0.000 0.992 4 T HN 0.337 nan 8.240 nan 0.000 0.454 5 V N 3.987 123.960 119.914 0.100 0.000 2.656 5 V HA 0.576 4.694 4.120 -0.004 0.000 0.307 5 V C -0.605 175.524 176.094 0.058 0.000 1.051 5 V CA -0.827 61.483 62.300 0.016 0.000 0.893 5 V CB 1.820 33.643 31.823 -0.001 0.000 0.999 5 V HN 0.781 nan 8.190 nan 0.000 0.426 6 I N 4.276 124.814 120.570 -0.052 0.000 2.436 6 I HA 0.470 4.638 4.170 -0.004 0.000 0.289 6 I C -1.331 174.757 176.117 -0.048 0.000 1.010 6 I CA -0.552 60.766 61.300 0.030 0.000 1.098 6 I CB 1.776 39.749 38.000 -0.044 0.000 1.266 6 I HN 0.503 nan 8.210 nan 0.000 0.434 7 Y N 6.266 126.638 120.300 0.120 0.000 2.331 7 Y HA 0.513 5.061 4.550 -0.004 0.000 0.338 7 Y C -0.255 175.730 175.900 0.142 0.000 0.992 7 Y CA -0.617 57.575 58.100 0.155 0.000 1.121 7 Y CB 1.455 40.110 38.460 0.325 0.000 1.184 7 Y HN 0.307 nan 8.280 nan 0.000 0.469 8 L N 6.137 127.475 121.223 0.192 0.000 2.277 8 L HA 0.463 4.800 4.340 -0.004 0.000 0.284 8 L C -0.956 175.963 176.870 0.082 0.000 1.028 8 L CA -0.382 54.533 54.840 0.125 0.000 0.835 8 L CB 0.511 42.603 42.059 0.055 0.000 1.215 8 L HN 0.478 nan 8.230 nan 0.000 0.425 9 L N 3.159 124.445 121.223 0.104 0.000 2.307 9 L HA 0.398 4.736 4.340 -0.004 0.000 0.284 9 L C 0.884 177.786 176.870 0.052 0.000 1.023 9 L CA -0.544 54.314 54.840 0.031 0.000 0.810 9 L CB 1.972 44.054 42.059 0.038 0.000 1.231 9 L HN 0.533 nan 8.230 nan 0.000 0.423 10 E N 0.775 120.984 120.200 0.016 0.000 2.216 10 E HA 0.105 4.453 4.350 -0.004 0.000 0.192 10 E C -0.436 176.182 176.600 0.029 0.000 0.973 10 E CA 0.636 57.048 56.400 0.019 0.000 0.851 10 E CB 0.550 30.256 29.700 0.009 0.000 0.804 10 E HN 0.632 nan 8.360 nan 0.000 0.477 11 D N -1.888 118.530 120.400 0.030 0.000 2.579 11 D HA 0.424 5.062 4.640 -0.004 0.000 0.257 11 D C -0.300 176.038 176.300 0.065 0.000 1.176 11 D CA 0.133 54.160 54.000 0.045 0.000 0.914 11 D CB 1.680 42.498 40.800 0.030 0.000 1.431 11 D HN 0.042 nan 8.370 nan 0.000 0.454 12 G N 0.716 109.563 108.800 0.079 0.000 2.390 12 G HA2 -0.372 3.586 3.960 -0.004 0.000 0.299 12 G HA3 -0.372 3.586 3.960 -0.004 0.000 0.299 12 G C 0.701 175.675 174.900 0.122 0.000 1.002 12 G CA 1.276 46.430 45.100 0.090 0.000 0.979 12 G HN 0.490 nan 8.290 nan 0.000 0.513 13 Y N -0.017 120.299 120.300 0.027 0.000 2.030 13 Y HA -0.185 4.362 4.550 -0.004 0.000 0.274 13 Y C 2.733 178.658 175.900 0.041 0.000 1.153 13 Y CA 2.732 60.854 58.100 0.037 0.000 1.115 13 Y CB -0.499 37.978 38.460 0.029 0.000 0.969 13 Y HN 0.202 nan 8.280 nan 0.000 0.488 14 V N 0.845 120.807 119.914 0.081 0.000 2.252 14 V HA -0.361 3.757 4.120 -0.004 0.000 0.249 14 V C 2.164 178.187 176.094 -0.120 0.000 1.056 14 V CA 2.312 64.580 62.300 -0.054 0.000 1.022 14 V CB -0.804 31.047 31.823 0.046 0.000 0.641 14 V HN 0.460 nan 8.190 nan 0.000 0.445 15 D N -0.733 119.642 120.400 -0.043 0.000 2.123 15 D HA -0.202 4.436 4.640 -0.004 0.000 0.196 15 D C 1.912 178.152 176.300 -0.099 0.000 0.992 15 D CA 1.490 55.458 54.000 -0.052 0.000 0.833 15 D CB -0.314 40.483 40.800 -0.006 0.000 0.954 15 D HN 0.476 nan 8.370 nan 0.000 0.455 16 F N 1.540 121.349 119.950 -0.235 0.000 2.075 16 F HA -0.225 4.299 4.527 -0.004 0.000 0.297 16 F C 2.295 177.799 175.800 -0.494 0.000 1.113 16 F CA 1.089 58.909 58.000 -0.299 0.000 1.218 16 F CB -0.294 38.542 39.000 -0.273 0.000 0.984 16 F HN -0.225 nan 8.300 nan 0.000 0.472 17 V N -0.346 119.254 119.914 -0.522 0.000 2.287 17 V HA -0.315 3.803 4.120 -0.004 0.000 0.248 17 V C 2.401 178.155 176.094 -0.567 0.000 1.053 17 V CA 1.699 63.482 62.300 -0.863 0.000 1.027 17 V CB -0.962 30.365 31.823 -0.826 0.000 0.646 17 V HN 0.287 nan 8.190 nan 0.000 0.447 18 V N 0.162 119.870 119.914 -0.342 0.000 2.287 18 V HA -0.289 3.829 4.120 -0.004 0.000 0.248 18 V C 2.623 178.601 176.094 -0.192 0.000 1.053 18 V CA 2.384 64.575 62.300 -0.183 0.000 1.027 18 V CB -0.650 31.114 31.823 -0.098 0.000 0.646 18 V HN 0.644 nan 8.190 nan 0.000 0.447 19 E N 0.383 120.417 120.200 -0.275 0.000 2.110 19 E HA -0.203 4.145 4.350 -0.004 0.000 0.193 19 E C 2.179 178.593 176.600 -0.309 0.000 0.988 19 E CA 1.392 57.631 56.400 -0.268 0.000 0.804 19 E CB -0.209 29.306 29.700 -0.309 0.000 0.745 19 E HN 0.355 nan 8.360 nan 0.000 0.458 20 K N 0.159 120.268 120.400 -0.485 0.000 2.025 20 K HA -0.054 4.264 4.320 -0.004 0.000 0.207 20 K C 2.328 178.820 176.600 -0.180 0.000 1.049 20 K CA 1.302 57.356 56.287 -0.388 0.000 0.933 20 K CB -0.437 31.725 32.500 -0.563 0.000 0.714 20 K HN 0.311 nan 8.250 nan 0.000 0.438 21 I N 0.567 121.038 120.570 -0.164 0.000 2.315 21 I HA -0.243 3.925 4.170 -0.004 0.000 0.248 21 I C 2.774 178.898 176.117 0.011 0.000 1.117 21 I CA 0.905 62.180 61.300 -0.041 0.000 1.404 21 I CB -0.241 37.757 38.000 -0.003 0.000 1.071 21 I HN 0.172 nan 8.210 nan 0.000 0.419 22 R N 0.706 121.231 120.500 0.043 0.000 2.083 22 R HA -0.174 4.164 4.340 -0.004 0.000 0.237 22 R C 2.271 178.634 176.300 0.105 0.000 1.137 22 R CA 2.230 58.444 56.100 0.190 0.000 0.951 22 R CB -0.366 29.985 30.300 0.086 0.000 0.851 22 R HN 0.248 nan 8.270 nan 0.000 0.434 23 T N 1.005 115.552 114.554 -0.012 0.000 2.746 23 T HA -0.143 4.205 4.350 -0.004 0.000 0.267 23 T C 0.960 175.639 174.700 -0.036 0.000 1.039 23 T CA 1.186 63.266 62.100 -0.033 0.000 1.142 23 T CB -0.153 68.672 68.868 -0.071 0.000 0.866 23 T HN 0.124 nan 8.240 nan 0.000 0.444 27 K N 1.453 121.841 120.400 -0.019 0.000 2.057 27 K HA 0.045 4.363 4.320 -0.004 0.000 0.207 27 K C 2.321 178.902 176.600 -0.031 0.000 1.049 27 K CA 1.252 57.521 56.287 -0.030 0.000 0.931 27 K CB -0.026 32.445 32.500 -0.048 0.000 0.714 27 K HN 0.012 nan 8.250 nan 0.000 0.440 28 L N 0.840 122.034 121.223 -0.048 0.000 2.046 28 L HA -0.195 4.143 4.340 -0.004 0.000 0.208 28 L C 2.245 179.095 176.870 -0.033 0.000 1.077 28 L CA 1.099 55.915 54.840 -0.040 0.000 0.747 28 L CB -0.351 41.674 42.059 -0.057 0.000 0.896 28 L HN 0.183 nan 8.230 nan 0.000 0.432 29 L N -0.677 120.521 121.223 -0.042 0.000 2.275 29 L HA -0.158 4.180 4.340 -0.004 0.000 0.215 29 L C 2.260 179.116 176.870 -0.023 0.000 1.119 29 L CA 0.884 55.700 54.840 -0.040 0.000 0.790 29 L CB -0.334 41.701 42.059 -0.040 0.000 0.919 29 L HN 0.311 nan 8.230 nan 0.000 0.443 30 E N -0.226 119.965 120.200 -0.016 0.000 2.299 30 E HA -0.132 4.215 4.350 -0.004 0.000 0.193 30 E C 1.609 178.205 176.600 -0.005 0.000 0.998 30 E CA 0.604 56.998 56.400 -0.011 0.000 0.851 30 E CB 0.191 29.885 29.700 -0.010 0.000 0.795 30 E HN 0.582 nan 8.360 nan 0.000 0.492 31 E N 0.556 120.754 120.200 -0.003 0.000 2.251 31 E HA 0.057 4.405 4.350 -0.004 0.000 0.194 31 E C 0.063 176.669 176.600 0.009 0.000 0.964 31 E CA 0.547 56.951 56.400 0.006 0.000 0.868 31 E CB 0.421 30.129 29.700 0.013 0.000 0.828 31 E HN 0.007 nan 8.360 nan 0.000 0.481 32 K N 0.052 120.455 120.400 0.005 0.000 2.482 32 K HA 0.161 4.478 4.320 -0.004 0.000 0.257 32 K C -0.294 176.304 176.600 -0.002 0.000 0.969 32 K CA -0.514 55.781 56.287 0.012 0.000 0.842 32 K CB 1.946 34.464 32.500 0.030 0.000 1.359 32 K HN -0.227 nan 8.250 nan 0.000 0.441 33 D N 1.080 121.484 120.400 0.006 0.000 2.117 33 D HA -0.069 4.568 4.640 -0.004 0.000 0.198 33 D C -0.508 175.778 176.300 -0.022 0.000 0.982 33 D CA 1.615 55.615 54.000 -0.001 0.000 0.828 33 D CB 0.487 41.297 40.800 0.016 0.000 0.967 33 D HN 0.294 nan 8.370 nan 0.000 0.464 34 K N -0.066 120.312 120.400 -0.036 0.000 2.316 34 K HA 0.488 4.806 4.320 -0.004 0.000 0.251 34 K C -0.610 175.823 176.600 -0.279 0.000 0.934 34 K CA -0.878 55.317 56.287 -0.153 0.000 0.802 34 K CB 2.789 35.172 32.500 -0.195 0.000 1.171 34 K HN 0.104 nan 8.250 nan 0.000 0.426 35 I N -1.457 118.859 120.570 -0.424 0.000 2.689 35 I HA 0.597 4.765 4.170 -0.004 0.000 0.299 35 I C -1.284 174.488 176.117 -0.575 0.000 1.059 35 I CA -1.012 60.086 61.300 -0.338 0.000 1.055 35 I CB 1.326 39.224 38.000 -0.169 0.000 1.243 35 I HN 0.351 nan 8.210 nan 0.000 0.425 36 F N 4.278 124.321 119.950 0.156 0.000 2.477 36 F HA 0.671 5.195 4.527 -0.004 0.000 0.335 36 F C -0.333 175.646 175.800 0.299 0.000 1.130 36 F CA -0.919 57.292 58.000 0.351 0.000 0.948 36 F CB 2.120 41.376 39.000 0.427 0.000 1.154 36 F HN 0.145 nan 8.300 nan 0.000 0.439 37 V N 4.130 124.275 119.914 0.386 0.000 2.540 37 V HA 0.483 4.601 4.120 -0.004 0.000 0.302 37 V C -0.428 175.876 176.094 0.351 0.000 1.035 37 V CA -0.922 61.536 62.300 0.264 0.000 0.873 37 V CB 1.973 33.886 31.823 0.149 0.000 0.992 37 V HN 0.501 nan 8.190 nan 0.000 0.428 38 V N 6.198 126.162 119.914 0.084 0.000 2.481 38 V HA 0.501 4.619 4.120 -0.004 0.000 0.286 38 V C -0.192 175.969 176.094 0.112 0.000 1.042 38 V CA -0.372 61.928 62.300 -0.000 0.000 0.928 38 V CB 1.541 33.147 31.823 -0.363 0.000 0.986 38 V HN 0.629 nan 8.190 nan 0.000 0.462 39 L N 4.301 125.619 121.223 0.159 0.000 2.356 39 L HA 0.796 5.134 4.340 -0.004 0.000 0.277 39 L C 0.185 177.157 176.870 0.170 0.000 0.996 39 L CA -0.548 54.362 54.840 0.117 0.000 0.822 39 L CB 1.828 43.801 42.059 -0.142 0.000 1.256 39 L HN 0.707 nan 8.230 nan 0.000 0.413 40 A N 1.910 124.863 122.820 0.222 0.000 2.279 40 A HA 0.829 5.147 4.320 -0.004 0.000 0.303 40 A C 0.407 178.132 177.584 0.236 0.000 1.108 40 A CA 0.153 52.302 52.037 0.187 0.000 0.830 40 A CB 1.080 20.156 19.000 0.127 0.000 1.106 40 A HN 0.787 nan 8.150 nan 0.000 0.493 41 G N -0.938 107.966 108.800 0.173 0.000 2.630 41 G HA2 0.661 4.619 3.960 -0.004 0.000 0.223 41 G HA3 0.661 4.619 3.960 -0.004 0.000 0.223 41 G C 0.514 175.469 174.900 0.091 0.000 1.434 41 G CA -0.104 45.083 45.100 0.144 0.000 1.057 41 G HN 2.319 nan 8.290 nan 0.000 0.570 42 G N -2.096 106.742 108.800 0.063 0.000 2.629 42 G HA2 -0.122 3.836 3.960 -0.004 0.000 0.686 42 G HA3 -0.122 3.836 3.960 -0.004 0.000 0.686 42 G C 0.531 175.428 174.900 -0.006 0.000 1.232 42 G CA 0.148 45.274 45.100 0.044 0.000 0.803 42 G HN 0.661 nan 8.290 nan 0.000 0.638 43 R N -0.230 120.272 120.500 0.003 0.000 2.189 43 R HA -0.027 4.311 4.340 -0.004 0.000 0.223 43 R C 2.636 178.914 176.300 -0.038 0.000 1.092 43 R CA 1.903 57.992 56.100 -0.018 0.000 0.989 43 R CB -0.202 30.098 30.300 -0.002 0.000 0.876 43 R HN 0.560 nan 8.270 nan 0.000 0.457 44 T N 0.540 115.078 114.554 -0.028 0.000 2.894 44 T HA 0.026 4.374 4.350 -0.004 0.000 0.258 44 T C -1.119 173.534 174.700 -0.078 0.000 1.043 44 T CA 0.619 62.710 62.100 -0.015 0.000 1.141 44 T CB -0.487 68.401 68.868 0.032 0.000 0.873 44 T HN 0.172 nan 8.240 nan 0.000 0.449 45 P HA 0.149 nan 4.420 nan 0.000 0.220 45 P C 1.479 178.241 177.300 -0.896 0.000 1.152 45 P CA 0.535 63.317 63.100 -0.529 0.000 0.812 45 P CB -0.168 31.233 31.700 -0.498 0.000 0.792 46 L N -0.176 120.739 121.223 -0.513 0.000 1.997 46 L HA -0.174 4.164 4.340 -0.004 0.000 0.216 46 L C -0.338 176.388 176.870 -0.240 0.000 1.074 46 L CA 2.361 57.000 54.840 -0.335 0.000 0.763 46 L CB -2.456 39.521 42.059 -0.136 0.000 0.890 46 L HN 0.063 nan 8.230 nan 0.000 0.434 47 P HA -0.132 nan 4.420 nan 0.000 0.216 47 P C 1.926 179.173 177.300 -0.088 0.000 1.150 47 P CA 1.097 64.144 63.100 -0.089 0.000 0.837 47 P CB 0.055 31.729 31.700 -0.043 0.000 0.786 48 V N -1.501 118.316 119.914 -0.161 0.000 2.358 48 V HA -0.250 3.868 4.120 -0.004 0.000 0.246 48 V C 2.156 178.253 176.094 0.005 0.000 1.047 48 V CA 1.754 63.985 62.300 -0.115 0.000 1.035 48 V CB -1.424 30.295 31.823 -0.174 0.000 0.658 48 V HN 0.026 nan 8.190 nan 0.000 0.452 49 Y N 0.623 120.882 120.300 -0.068 0.000 2.242 49 Y HA -0.175 4.372 4.550 -0.005 0.000 0.291 49 Y C 2.528 178.365 175.900 -0.105 0.000 1.137 49 Y CA 1.040 59.071 58.100 -0.115 0.000 1.181 49 Y CB -0.947 37.377 38.460 -0.226 0.000 0.989 49 Y HN 0.378 nan 8.280 nan 0.000 0.527 50 E N 0.402 120.632 120.200 0.051 0.000 2.097 50 E HA -0.212 4.136 4.350 -0.004 0.000 0.196 50 E C 1.962 178.576 176.600 0.024 0.000 1.000 50 E CA 1.544 57.943 56.400 -0.001 0.000 0.804 50 E CB 0.156 29.841 29.700 -0.026 0.000 0.740 50 E HN 0.185 nan 8.360 nan 0.000 0.454 51 K N 0.180 120.603 120.400 0.039 0.000 2.076 51 K HA -0.052 4.266 4.320 -0.004 0.000 0.204 51 K C 2.304 178.975 176.600 0.118 0.000 1.051 51 K CA 0.585 56.903 56.287 0.053 0.000 0.949 51 K CB -0.318 32.197 32.500 0.025 0.000 0.726 51 K HN 0.279 nan 8.250 nan 0.000 0.443 52 L N 0.876 122.201 121.223 0.170 0.000 2.127 52 L HA -0.155 4.183 4.340 -0.004 0.000 0.211 52 L C 2.429 179.567 176.870 0.447 0.000 1.089 52 L CA 1.101 56.134 54.840 0.322 0.000 0.757 52 L CB -0.579 41.679 42.059 0.332 0.000 0.899 52 L HN 0.100 nan 8.230 nan 0.000 0.434 53 A N -0.330 122.631 122.820 0.234 0.000 2.070 53 A HA -0.197 4.121 4.320 -0.004 0.000 0.220 53 A C 2.055 179.792 177.584 0.255 0.000 1.159 53 A CA 1.434 53.552 52.037 0.135 0.000 0.656 53 A CB -0.323 18.624 19.000 -0.088 0.000 0.800 53 A HN 0.470 nan 8.150 nan 0.000 0.453 54 E N -0.137 120.188 120.200 0.208 0.000 2.371 54 E HA -0.025 4.323 4.350 -0.004 0.000 0.194 54 E C 0.149 176.847 176.600 0.164 0.000 1.012 54 E CA -0.059 56.433 56.400 0.154 0.000 0.860 54 E CB 0.092 29.837 29.700 0.075 0.000 0.811 54 E HN 0.569 nan 8.360 nan 0.000 0.502 55 Q N 1.209 121.136 119.800 0.211 0.000 2.373 55 Q HA 0.083 4.421 4.340 -0.004 0.000 0.255 55 Q C -0.038 175.889 176.000 -0.122 0.000 0.980 55 Q CA 0.218 55.994 55.803 -0.045 0.000 0.882 55 Q CB 0.555 29.156 28.738 -0.229 0.000 1.249 55 Q HN -0.118 nan 8.270 nan 0.000 0.438 56 K N 2.848 123.050 120.400 -0.329 0.000 2.171 56 K HA 0.277 4.594 4.320 -0.004 0.000 0.274 56 K C -0.619 175.639 176.600 -0.570 0.000 1.110 56 K CA 0.066 56.173 56.287 -0.299 0.000 0.952 56 K CB -0.494 31.883 32.500 -0.205 0.000 1.309 56 K HN 0.312 nan 8.250 nan 0.000 0.414 57 F N 2.727 122.301 119.950 -0.626 0.000 2.556 57 F HA 0.345 4.870 4.527 -0.004 0.000 0.327 57 F C -1.622 173.678 175.800 -0.834 0.000 1.059 57 F CA -2.534 54.964 58.000 -0.837 0.000 0.953 57 F CB 1.460 39.636 39.000 -1.372 0.000 1.227 57 F HN 0.227 nan 8.300 nan 0.000 0.478 58 P HA 0.065 nan 4.420 nan 0.000 0.238 58 P C 0.252 177.472 177.300 -0.132 0.000 1.794 58 P CA -0.081 62.920 63.100 -0.165 0.000 1.088 58 P CB -0.335 31.311 31.700 -0.089 0.000 1.923 59 W N 2.145 123.483 121.300 0.063 0.000 2.321 59 W HA -0.247 4.412 4.660 -0.002 0.000 0.285 59 W C 2.061 178.530 176.519 -0.084 0.000 1.213 59 W CA 0.964 58.319 57.345 0.017 0.000 1.205 59 W CB -0.911 28.588 29.460 0.066 0.000 1.134 59 W HN 0.310 nan 8.180 nan 0.000 0.549 60 N N 1.062 119.834 118.700 0.120 0.000 2.512 60 N HA -0.096 4.642 4.740 -0.004 0.000 0.183 60 N C 1.195 176.656 175.510 -0.081 0.000 1.073 60 N CA 0.909 53.962 53.050 0.004 0.000 0.911 60 N CB -0.589 37.914 38.487 0.026 0.000 0.964 60 N HN 0.305 nan 8.380 nan 0.000 0.447 61 R N -0.136 120.317 120.500 -0.078 0.000 2.362 61 R HA 0.403 4.741 4.340 -0.004 0.000 0.227 61 R C 0.022 176.220 176.300 -0.170 0.000 0.905 61 R CA -0.020 56.030 56.100 -0.083 0.000 1.067 61 R CB 0.633 30.892 30.300 -0.068 0.000 1.078 61 R HN 0.207 nan 8.270 nan 0.000 0.516 62 I N 0.917 121.324 120.570 -0.272 0.000 2.406 62 I HA 0.249 4.417 4.170 -0.004 0.000 0.290 62 I C -0.715 175.032 176.117 -0.617 0.000 0.999 62 I CA -0.953 60.106 61.300 -0.401 0.000 1.124 62 I CB 1.506 39.275 38.000 -0.385 0.000 1.289 62 I HN -0.004 nan 8.210 nan 0.000 0.441 63 H N 5.479 124.229 119.070 -0.534 0.000 2.469 63 H HA 0.569 5.123 4.556 -0.004 0.000 0.342 63 H C -1.156 173.933 175.328 -0.399 0.000 1.115 63 H CA -0.396 55.450 56.048 -0.337 0.000 1.204 63 H CB 1.305 31.034 29.762 -0.055 0.000 1.492 63 H HN 0.279 nan 8.280 nan 0.000 0.499 64 F N 2.346 122.255 119.950 -0.068 0.000 2.480 64 F HA 0.511 5.037 4.527 -0.003 0.000 0.329 64 F C -0.731 174.936 175.800 -0.223 0.000 1.091 64 F CA -0.800 57.202 58.000 0.004 0.000 0.972 64 F CB 1.058 40.147 39.000 0.150 0.000 1.150 64 F HN 0.372 nan 8.300 nan 0.000 0.467 65 F N 2.816 123.061 119.950 0.491 0.000 2.547 65 F HA 0.516 5.041 4.527 -0.004 0.000 0.316 65 F C -0.777 175.247 175.800 0.374 0.000 1.121 65 F CA -1.053 57.209 58.000 0.436 0.000 0.911 65 F CB 1.376 40.514 39.000 0.230 0.000 1.179 65 F HN 0.057 nan 8.300 nan 0.000 0.443 66 L N 2.004 123.596 121.223 0.616 0.000 2.397 66 L HA 0.205 4.543 4.340 -0.004 0.000 0.271 66 L C 1.450 178.555 176.870 0.391 0.000 1.148 66 L CA 0.464 55.558 54.840 0.423 0.000 0.825 66 L CB 1.395 43.663 42.059 0.347 0.000 1.117 66 L HN 0.816 nan 8.230 nan 0.000 0.456 67 S N 0.165 116.017 115.700 0.254 0.000 2.428 67 S HA 0.034 4.502 4.470 -0.004 0.000 0.230 67 S C 0.227 174.967 174.600 0.234 0.000 1.014 67 S CA 0.575 58.896 58.200 0.202 0.000 0.957 67 S CB -0.425 62.852 63.200 0.128 0.000 0.784 67 S HN 0.802 nan 8.310 nan 0.000 0.499 68 D N -1.118 119.415 120.400 0.223 0.000 2.755 68 D HA 0.454 5.091 4.640 -0.004 0.000 0.277 68 D C -1.566 174.838 176.300 0.174 0.000 1.261 68 D CA -0.523 53.597 54.000 0.201 0.000 0.759 68 D CB 1.328 42.243 40.800 0.192 0.000 1.279 68 D HN 0.076 nan 8.370 nan 0.000 0.420 69 E N -0.245 120.053 120.200 0.163 0.000 2.343 69 E HA 0.505 4.853 4.350 -0.004 0.000 0.278 69 E C -1.590 175.116 176.600 0.178 0.000 0.910 69 E CA -0.549 55.943 56.400 0.154 0.000 0.757 69 E CB 1.772 31.541 29.700 0.115 0.000 1.218 69 E HN 0.309 nan 8.360 nan 0.000 0.435 70 R N 1.969 122.566 120.500 0.162 0.000 2.340 70 R HA 0.212 4.549 4.340 -0.004 0.000 0.300 70 R C -0.667 175.737 176.300 0.173 0.000 1.069 70 R CA -0.358 55.841 56.100 0.165 0.000 0.984 70 R CB 0.105 30.479 30.300 0.124 0.000 1.003 70 R HN 0.469 nan 8.270 nan 0.000 0.459 71 Y N 4.789 125.125 120.300 0.060 0.000 2.532 71 Y HA 0.249 4.800 4.550 0.001 0.000 0.337 71 Y C -0.322 175.593 175.900 0.025 0.000 1.274 71 Y CA -0.300 57.821 58.100 0.035 0.000 1.817 71 Y CB -0.304 38.171 38.460 0.025 0.000 1.769 71 Y HN 0.323 nan 8.280 nan 0.000 0.447 72 V N 1.655 121.473 119.914 -0.160 0.000 3.181 72 V HA 0.711 4.829 4.120 -0.004 0.000 0.308 72 V C -2.878 173.114 176.094 -0.170 0.000 1.214 72 V CA -3.267 58.935 62.300 -0.164 0.000 1.053 72 V CB 1.746 33.542 31.823 -0.044 0.000 1.069 72 V HN 0.199 nan 8.190 nan 0.000 0.441 73 P HA 0.230 nan 4.420 nan 0.000 0.265 73 P C 0.890 178.161 177.300 -0.048 0.000 1.187 73 P CA 0.193 63.233 63.100 -0.100 0.000 0.766 73 P CB 0.354 32.011 31.700 -0.070 0.000 0.820 74 L N 1.858 123.056 121.223 -0.042 0.000 2.549 74 L HA -0.122 4.216 4.340 -0.004 0.000 0.229 74 L C 1.097 178.021 176.870 0.090 0.000 1.158 74 L CA 1.224 56.073 54.840 0.016 0.000 0.842 74 L CB -0.603 41.389 42.059 -0.112 0.000 0.952 74 L HN 0.469 nan 8.230 nan 0.000 0.452 75 D N -2.535 117.885 120.400 0.033 0.000 2.402 75 D HA -0.001 4.637 4.640 -0.004 0.000 0.216 75 D C 0.782 177.087 176.300 0.009 0.000 1.128 75 D CA -0.098 53.921 54.000 0.032 0.000 0.833 75 D CB 0.125 40.936 40.800 0.018 0.000 0.971 75 D HN -0.070 nan 8.370 nan 0.000 0.503 76 S N 0.905 116.609 115.700 0.006 0.000 2.565 76 S HA 0.067 4.535 4.470 -0.004 0.000 0.276 76 S C 1.152 175.751 174.600 -0.001 0.000 1.326 76 S CA -0.397 57.801 58.200 -0.002 0.000 1.045 76 S CB 0.880 64.076 63.200 -0.006 0.000 0.918 76 S HN 0.247 nan 8.310 nan 0.000 0.505 77 D N 3.196 123.593 120.400 -0.005 0.000 2.378 77 D HA -0.141 4.497 4.640 -0.004 0.000 0.222 77 D C 0.906 177.208 176.300 0.003 0.000 0.980 77 D CA 0.933 54.928 54.000 -0.008 0.000 0.907 77 D CB -0.078 40.717 40.800 -0.009 0.000 0.899 77 D HN 0.722 nan 8.370 nan 0.000 0.527 78 Q N -0.062 119.746 119.800 0.013 0.000 2.319 78 Q HA 0.092 4.430 4.340 -0.004 0.000 0.202 78 Q C 0.271 176.297 176.000 0.042 0.000 0.896 78 Q CA -0.152 55.668 55.803 0.029 0.000 0.942 78 Q CB 0.574 29.330 28.738 0.030 0.000 1.083 78 Q HN 0.049 nan 8.270 nan 0.000 0.510 79 S N 0.726 116.447 115.700 0.035 0.000 2.489 79 S HA 0.143 4.611 4.470 -0.004 0.000 0.277 79 S C 0.820 175.454 174.600 0.056 0.000 1.230 79 S CA -0.618 57.617 58.200 0.059 0.000 1.053 79 S CB 0.621 63.864 63.200 0.071 0.000 0.955 79 S HN 0.187 nan 8.310 nan 0.000 0.488 80 N N 3.601 122.356 118.700 0.091 0.000 2.166 80 N HA -0.100 4.638 4.740 -0.004 0.000 0.186 80 N C 1.247 176.785 175.510 0.047 0.000 1.019 80 N CA 1.100 54.198 53.050 0.080 0.000 0.856 80 N CB -0.586 37.978 38.487 0.129 0.000 0.993 80 N HN 0.782 nan 8.380 nan 0.000 0.426 81 F N 2.403 122.346 119.950 -0.012 0.000 2.095 81 F HA -0.121 4.401 4.527 -0.008 0.000 0.298 81 F C 2.548 178.300 175.800 -0.079 0.000 1.104 81 F CA 1.388 59.359 58.000 -0.049 0.000 1.232 81 F CB -0.279 38.580 39.000 -0.235 0.000 0.987 81 F HN -0.102 nan 8.300 nan 0.000 0.475 82 R N 0.566 120.901 120.500 -0.275 0.000 2.083 82 R HA -0.207 4.131 4.340 -0.004 0.000 0.237 82 R C 2.158 178.243 176.300 -0.358 0.000 1.137 82 R CA 2.015 57.903 56.100 -0.354 0.000 0.951 82 R CB -0.568 29.677 30.300 -0.092 0.000 0.851 82 R HN 0.361 nan 8.270 nan 0.000 0.434 83 N N 0.519 119.083 118.700 -0.226 0.000 2.120 83 N HA -0.155 4.583 4.740 -0.004 0.000 0.188 83 N C 1.943 177.296 175.510 -0.262 0.000 1.024 83 N CA 1.639 54.577 53.050 -0.186 0.000 0.852 83 N CB -0.137 38.293 38.487 -0.094 0.000 1.003 83 N HN 0.334 nan 8.380 nan 0.000 0.424 84 I N 1.022 121.385 120.570 -0.345 0.000 2.439 84 I HA -0.186 3.981 4.170 -0.004 0.000 0.251 84 I C 2.063 177.687 176.117 -0.822 0.000 1.139 84 I CA 0.634 61.607 61.300 -0.545 0.000 1.438 84 I CB -0.249 37.364 38.000 -0.645 0.000 1.085 84 I HN 0.069 nan 8.210 nan 0.000 0.427 85 N N 1.306 119.559 118.700 -0.746 0.000 2.166 85 N HA -0.206 4.531 4.740 -0.004 0.000 0.186 85 N C 1.719 177.002 175.510 -0.379 0.000 1.019 85 N CA 1.481 54.197 53.050 -0.556 0.000 0.856 85 N CB 0.020 38.021 38.487 -0.809 0.000 0.993 85 N HN 0.320 nan 8.380 nan 0.000 0.426 86 E N -0.620 119.375 120.200 -0.341 0.000 2.077 86 E HA -0.130 4.218 4.350 -0.004 0.000 0.193 86 E C 1.785 178.264 176.600 -0.201 0.000 0.989 86 E CA 1.630 57.897 56.400 -0.223 0.000 0.800 86 E CB 0.024 29.619 29.700 -0.176 0.000 0.746 86 E HN 0.479 nan 8.360 nan 0.000 0.452 87 V N -1.622 118.151 119.914 -0.234 0.000 3.354 87 V HA 0.075 4.193 4.120 -0.004 0.000 0.258 87 V C 1.545 177.498 176.094 -0.234 0.000 1.159 87 V CA 0.452 62.642 62.300 -0.183 0.000 1.125 87 V CB 0.324 32.076 31.823 -0.119 0.000 0.774 87 V HN 0.098 nan 8.190 nan 0.000 0.464 88 L N -1.985 119.002 121.223 -0.393 0.000 2.769 88 L HA 0.505 4.843 4.340 -0.004 0.000 0.175 88 L C 1.917 178.544 176.870 -0.404 0.000 1.099 88 L CA 0.998 55.548 54.840 -0.482 0.000 0.876 88 L CB -0.363 41.239 42.059 -0.762 0.000 1.498 88 L HN 0.064 nan 8.230 nan 0.000 0.499 89 F N 0.872 120.592 119.950 -0.383 0.000 2.202 89 F HA -0.080 4.444 4.527 -0.006 0.000 0.301 89 F C 2.618 178.272 175.800 -0.243 0.000 1.082 89 F CA 1.233 59.045 58.000 -0.313 0.000 1.313 89 F CB -1.540 37.317 39.000 -0.238 0.000 1.024 89 F HN 0.378 nan 8.300 nan 0.000 0.495 90 S N -1.075 114.589 115.700 -0.060 0.000 2.556 90 S HA 0.177 4.645 4.470 -0.004 0.000 0.216 90 S C 1.705 176.244 174.600 -0.102 0.000 0.970 90 S CA -0.313 57.846 58.200 -0.070 0.000 0.912 90 S CB 0.065 63.222 63.200 -0.072 0.000 0.790 90 S HN 0.320 nan 8.310 nan 0.000 0.504 91 R N 0.909 121.320 120.500 -0.150 0.000 2.121 91 R HA 0.448 4.786 4.340 -0.004 0.000 0.206 91 R C 0.806 176.997 176.300 -0.182 0.000 1.094 91 R CA 0.674 56.690 56.100 -0.140 0.000 1.055 91 R CB -0.075 30.144 30.300 -0.134 0.000 0.964 91 R HN 0.397 nan 8.270 nan 0.000 0.473 92 A N 1.800 124.421 122.820 -0.331 0.000 2.354 92 A HA 0.198 4.516 4.320 -0.004 0.000 0.269 92 A C -0.338 176.950 177.584 -0.494 0.000 1.109 92 A CA -0.219 51.464 52.037 -0.590 0.000 0.800 92 A CB 0.391 18.596 19.000 -1.326 0.000 1.045 92 A HN 0.135 nan 8.150 nan 0.000 0.489 93 K N 2.607 122.794 120.400 -0.356 0.000 2.480 93 K HA 0.215 4.533 4.320 -0.004 0.000 0.241 93 K C -0.914 175.634 176.600 -0.086 0.000 1.261 93 K CA 0.331 56.539 56.287 -0.131 0.000 1.193 93 K CB -0.415 32.097 32.500 0.020 0.000 1.598 93 K HN 0.587 nan 8.250 nan 0.000 0.278 94 I N 2.741 123.207 120.570 -0.173 0.000 2.371 94 I HA 0.125 4.292 4.170 -0.004 0.000 0.290 94 I C -1.981 174.115 176.117 -0.035 0.000 1.028 94 I CA -2.415 58.862 61.300 -0.038 0.000 1.345 94 I CB 0.625 38.605 38.000 -0.034 0.000 1.407 94 I HN 0.094 nan 8.210 nan 0.000 0.501 95 P HA -0.031 nan 4.420 nan 0.000 0.262 95 P C 0.790 178.037 177.300 -0.088 0.000 1.182 95 P CA 0.243 63.316 63.100 -0.044 0.000 0.761 95 P CB 0.803 32.478 31.700 -0.042 0.000 0.795 96 S N 3.257 118.913 115.700 -0.074 0.000 2.380 96 S HA -0.174 4.294 4.470 -0.004 0.000 0.229 96 S C 2.120 176.625 174.600 -0.159 0.000 1.043 96 S CA 2.049 60.190 58.200 -0.098 0.000 1.038 96 S CB -1.122 62.045 63.200 -0.055 0.000 0.872 96 S HN 0.669 nan 8.310 nan 0.000 0.456 97 G N 0.288 109.016 108.800 -0.120 0.000 2.559 97 G HA2 -0.115 3.843 3.960 -0.004 0.000 0.216 97 G HA3 -0.115 3.843 3.960 -0.004 0.000 0.216 97 G C 1.176 175.966 174.900 -0.184 0.000 1.126 97 G CA 0.563 45.589 45.100 -0.124 0.000 0.778 97 G HN 0.571 nan 8.290 nan 0.000 0.543 98 N N -0.652 117.912 118.700 -0.227 0.000 2.336 98 N HA 0.124 4.862 4.740 -0.004 0.000 0.189 98 N C -0.184 175.101 175.510 -0.374 0.000 1.113 98 N CA 0.074 52.957 53.050 -0.278 0.000 0.858 98 N CB 0.866 39.101 38.487 -0.420 0.000 0.970 98 N HN 0.087 nan 8.380 nan 0.000 0.471 99 V N 1.801 121.394 119.914 -0.535 0.000 2.384 99 V HA 0.262 4.380 4.120 -0.004 0.000 0.287 99 V C -0.605 175.080 176.094 -0.682 0.000 1.020 99 V CA -0.785 61.179 62.300 -0.559 0.000 0.850 99 V CB 1.237 32.683 31.823 -0.628 0.000 0.987 99 V HN 0.240 nan 8.190 nan 0.000 0.436 100 H N 5.482 124.448 119.070 -0.173 0.000 2.547 100 H HA 0.594 5.148 4.556 -0.004 0.000 0.342 100 H C -1.035 174.446 175.328 0.256 0.000 1.048 100 H CA -0.271 55.769 56.048 -0.013 0.000 1.204 100 H CB 2.172 31.960 29.762 0.044 0.000 1.493 100 H HN 0.756 nan 8.280 nan 0.000 0.511 101 Y N -0.998 119.425 120.300 0.205 0.000 2.715 101 Y HA 0.548 5.096 4.550 -0.003 0.000 0.331 101 Y C -1.106 174.592 175.900 -0.336 0.000 1.197 101 Y CA -1.379 56.703 58.100 -0.028 0.000 1.079 101 Y CB 0.247 38.714 38.460 0.012 0.000 1.298 101 Y HN 0.171 nan 8.280 nan 0.000 0.477 102 V N 1.945 121.761 119.914 -0.162 0.000 2.406 102 V HA 0.139 4.257 4.120 -0.004 0.000 0.272 102 V C -0.463 175.671 176.094 0.066 0.000 1.043 102 V CA -0.358 61.812 62.300 -0.217 0.000 0.915 102 V CB 0.864 32.581 31.823 -0.177 0.000 0.988 102 V HN 0.744 nan 8.190 nan 0.000 0.466 103 D N 4.031 124.443 120.400 0.020 0.000 2.470 103 D HA 0.034 4.672 4.640 -0.004 0.000 0.226 103 D C 1.511 177.849 176.300 0.064 0.000 1.196 103 D CA 0.037 54.068 54.000 0.052 0.000 0.979 103 D CB 0.918 41.718 40.800 0.000 0.000 1.059 103 D HN 0.735 nan 8.370 nan 0.000 0.515 104 T N -0.772 113.806 114.554 0.040 0.000 3.163 104 T HA -0.131 4.217 4.350 -0.004 0.000 0.260 104 T C 1.686 176.325 174.700 -0.102 0.000 1.156 104 T CA 0.726 62.814 62.100 -0.021 0.000 1.072 104 T CB -0.233 68.527 68.868 -0.180 0.000 0.937 104 T HN 0.217 nan 8.240 nan 0.000 0.528 105 S N 0.539 116.218 115.700 -0.034 0.000 2.489 105 S HA 0.230 4.698 4.470 -0.004 0.000 0.228 105 S C 0.683 175.292 174.600 0.014 0.000 0.995 105 S CA -0.424 57.754 58.200 -0.037 0.000 0.934 105 S CB -0.567 62.619 63.200 -0.023 0.000 0.771 105 S HN 0.560 nan 8.310 nan 0.000 0.522 106 L N 1.302 122.563 121.223 0.062 0.000 2.387 106 L HA 0.511 4.849 4.340 -0.004 0.000 0.266 106 L C -2.475 174.482 176.870 0.145 0.000 1.059 106 L CA -2.877 52.009 54.840 0.077 0.000 0.801 106 L CB 0.432 42.525 42.059 0.055 0.000 1.223 106 L HN -0.080 nan 8.230 nan 0.000 0.456 107 P HA 0.015 nan 4.420 nan 0.000 0.266 107 P C 0.893 178.127 177.300 -0.111 0.000 1.195 107 P CA 0.222 63.331 63.100 0.015 0.000 0.768 107 P CB 0.708 32.384 31.700 -0.041 0.000 0.838 108 I N 2.294 122.613 120.570 -0.419 0.000 2.145 108 I HA -0.334 3.834 4.170 -0.004 0.000 0.244 108 I C 2.020 177.746 176.117 -0.651 0.000 1.075 108 I CA 1.854 62.687 61.300 -0.779 0.000 1.332 108 I CB -0.021 37.192 38.000 -1.311 0.000 1.033 108 I HN 0.511 nan 8.210 nan 0.000 0.410 109 E N 0.365 120.146 120.200 -0.698 0.000 2.106 109 E HA -0.242 4.106 4.350 -0.004 0.000 0.192 109 E C 1.978 178.508 176.600 -0.117 0.000 0.984 109 E CA 0.900 57.050 56.400 -0.416 0.000 0.806 109 E CB 0.118 29.692 29.700 -0.210 0.000 0.750 109 E HN 0.333 nan 8.360 nan 0.000 0.458 110 K N 0.251 120.591 120.400 -0.100 0.000 2.148 110 K HA -0.036 4.282 4.320 -0.004 0.000 0.204 110 K C 1.982 178.593 176.600 0.019 0.000 1.050 110 K CA 0.981 57.257 56.287 -0.018 0.000 0.942 110 K CB -0.309 32.184 32.500 -0.011 0.000 0.724 110 K HN 0.192 nan 8.250 nan 0.000 0.446 111 A N 0.930 123.757 122.820 0.011 0.000 1.930 111 A HA -0.178 4.140 4.320 -0.004 0.000 0.217 111 A C 2.606 180.256 177.584 0.110 0.000 1.175 111 A CA 1.561 53.640 52.037 0.069 0.000 0.627 111 A CB -1.057 18.012 19.000 0.114 0.000 0.815 111 A HN 0.423 nan 8.150 nan 0.000 0.443 112 C N 0.048 119.404 119.300 0.094 0.000 2.436 112 C HA -0.123 4.335 4.460 -0.004 0.000 0.277 112 C C 2.626 177.729 174.990 0.188 0.000 1.241 112 C CA 1.619 60.748 59.018 0.185 0.000 1.721 112 C CB -1.279 26.600 27.740 0.231 0.000 2.043 112 C HN 0.708 nan 8.230 nan 0.000 0.472 113 E N 0.262 120.538 120.200 0.127 0.000 2.106 113 E HA -0.237 4.111 4.350 -0.004 0.000 0.192 113 E C 2.199 178.858 176.600 0.099 0.000 0.984 113 E CA 1.190 57.650 56.400 0.099 0.000 0.806 113 E CB -0.285 29.456 29.700 0.068 0.000 0.750 113 E HN 0.675 nan 8.360 nan 0.000 0.458 114 K N 0.441 120.906 120.400 0.108 0.000 2.026 114 K HA -0.214 4.104 4.320 -0.004 0.000 0.208 114 K C 2.172 178.877 176.600 0.174 0.000 1.048 114 K CA 1.150 57.501 56.287 0.107 0.000 0.929 114 K CB -0.194 32.358 32.500 0.087 0.000 0.713 114 K HN 0.061 nan 8.250 nan 0.000 0.439 115 Y N 2.087 122.425 120.300 0.062 0.000 2.181 115 Y HA -0.206 4.344 4.550 0.000 0.000 0.288 115 Y C 2.194 178.149 175.900 0.092 0.000 1.146 115 Y CA 2.024 60.181 58.100 0.094 0.000 1.164 115 Y CB -0.409 38.128 38.460 0.129 0.000 0.982 115 Y HN 0.280 nan 8.280 nan 0.000 0.515 116 E N -0.268 119.988 120.200 0.094 0.000 2.058 116 E HA -0.241 4.107 4.350 -0.004 0.000 0.194 116 E C 2.368 178.931 176.600 -0.062 0.000 0.997 116 E CA 1.476 57.858 56.400 -0.031 0.000 0.801 116 E CB -0.126 29.586 29.700 0.020 0.000 0.746 116 E HN 0.415 nan 8.360 nan 0.000 0.450 117 R N 0.275 120.769 120.500 -0.009 0.000 2.105 117 R HA -0.154 4.184 4.340 -0.004 0.000 0.239 117 R C 2.388 178.667 176.300 -0.035 0.000 1.135 117 R CA 1.588 57.675 56.100 -0.021 0.000 0.967 117 R CB -0.211 30.094 30.300 0.008 0.000 0.861 117 R HN 0.330 nan 8.270 nan 0.000 0.442 118 E N 0.528 120.724 120.200 -0.007 0.000 2.051 118 E HA -0.172 4.176 4.350 -0.004 0.000 0.192 118 E C 2.078 178.626 176.600 -0.086 0.000 0.991 118 E CA 1.077 57.483 56.400 0.011 0.000 0.799 118 E CB -0.072 29.708 29.700 0.133 0.000 0.748 118 E HN 0.308 nan 8.360 nan 0.000 0.449 119 I N 0.749 121.212 120.570 -0.178 0.000 2.142 119 I HA -0.310 3.858 4.170 -0.004 0.000 0.240 119 I C 2.554 178.477 176.117 -0.324 0.000 1.078 119 I CA 1.249 62.379 61.300 -0.283 0.000 1.343 119 I CB -0.252 37.519 38.000 -0.383 0.000 1.046 119 I HN 0.041 nan 8.210 nan 0.000 0.405 120 R N -0.001 120.346 120.500 -0.256 0.000 2.091 120 R HA -0.184 4.154 4.340 -0.004 0.000 0.238 120 R C 2.515 178.686 176.300 -0.215 0.000 1.136 120 R CA 1.749 57.703 56.100 -0.244 0.000 0.959 120 R CB -0.527 29.673 30.300 -0.166 0.000 0.856 120 R HN 0.291 nan 8.270 nan 0.000 0.437 121 S N 0.132 115.742 115.700 -0.150 0.000 2.402 121 S HA -0.072 4.396 4.470 -0.004 0.000 0.229 121 S C 1.953 176.473 174.600 -0.132 0.000 1.021 121 S CA 1.076 59.210 58.200 -0.109 0.000 0.974 121 S CB -0.000 63.172 63.200 -0.046 0.000 0.800 121 S HN 0.444 nan 8.310 nan 0.000 0.484 122 A N -0.607 122.113 122.820 -0.167 0.000 1.930 122 A HA 0.298 4.616 4.320 -0.004 0.000 0.215 122 A C 1.302 178.577 177.584 -0.516 0.000 1.176 122 A CA 1.365 53.298 52.037 -0.174 0.000 0.632 122 A CB -0.302 18.702 19.000 0.006 0.000 0.819 122 A HN 0.541 nan 8.150 nan 0.000 0.445 123 T N -2.151 112.013 114.554 -0.651 0.000 2.775 123 T HA 0.383 4.731 4.350 -0.004 0.000 0.320 123 T C -1.307 172.997 174.700 -0.660 0.000 1.597 123 T CA 0.219 61.803 62.100 -0.860 0.000 1.022 123 T CB 1.297 69.235 68.868 -1.551 0.000 1.485 123 T HN 0.243 nan 8.240 nan 0.000 0.494 124 D N 1.002 121.078 120.400 -0.539 0.000 2.398 124 D HA 0.237 4.875 4.640 -0.004 0.000 0.210 124 D C 0.385 176.407 176.300 -0.463 0.000 1.094 124 D CA 0.050 53.791 54.000 -0.431 0.000 0.839 124 D CB 0.343 40.975 40.800 -0.280 0.000 0.963 124 D HN 0.565 nan 8.370 nan 0.000 0.506 125 Q N -0.069 119.402 119.800 -0.549 0.000 2.327 125 Q HA 0.309 4.647 4.340 -0.004 0.000 0.265 125 Q C -1.739 174.026 176.000 -0.392 0.000 0.993 125 Q CA -0.766 54.777 55.803 -0.433 0.000 0.885 125 Q CB 1.028 29.642 28.738 -0.206 0.000 1.379 125 Q HN -0.078 nan 8.270 nan 0.000 0.408 126 F N 2.115 121.988 119.950 -0.128 0.000 2.375 126 F HA 0.265 4.790 4.527 -0.003 0.000 0.333 126 F C 1.251 177.088 175.800 0.061 0.000 1.104 126 F CA -0.320 57.658 58.000 -0.037 0.000 1.149 126 F CB 0.907 39.873 39.000 -0.057 0.000 1.190 126 F HN 0.610 nan 8.300 nan 0.000 0.533 127 D N 0.692 121.301 120.400 0.348 0.000 2.216 127 D HA 0.055 4.693 4.640 -0.004 0.000 0.208 127 D C -0.055 176.376 176.300 0.220 0.000 0.960 127 D CA 1.162 55.306 54.000 0.239 0.000 0.861 127 D CB 0.501 41.415 40.800 0.191 0.000 0.985 127 D HN 0.201 nan 8.370 nan 0.000 0.493 128 L N -0.173 121.170 121.223 0.200 0.000 2.482 128 L HA 0.563 4.901 4.340 -0.004 0.000 0.263 128 L C -1.933 174.995 176.870 0.096 0.000 0.957 128 L CA -0.720 54.209 54.840 0.149 0.000 0.836 128 L CB 2.172 44.291 42.059 0.099 0.000 1.324 128 L HN -0.150 nan 8.230 nan 0.000 0.406 129 A N 5.795 128.642 122.820 0.046 0.000 2.319 129 A HA 0.781 5.099 4.320 -0.004 0.000 0.310 129 A C -0.980 176.580 177.584 -0.040 0.000 1.152 129 A CA -0.347 51.669 52.037 -0.036 0.000 0.783 129 A CB 0.601 19.539 19.000 -0.102 0.000 1.184 129 A HN 0.626 nan 8.150 nan 0.000 0.474 130 I N 4.232 124.817 120.570 0.025 0.000 2.337 130 I HA 0.318 4.486 4.170 -0.004 0.000 0.285 130 I C -0.662 175.474 176.117 0.032 0.000 1.041 130 I CA -0.004 61.338 61.300 0.070 0.000 1.199 130 I CB 0.603 38.742 38.000 0.232 0.000 1.370 130 I HN 0.502 nan 8.210 nan 0.000 0.470 131 L N 4.919 126.067 121.223 -0.124 0.000 2.303 131 L HA 0.834 5.172 4.340 -0.004 0.000 0.266 131 L C 0.564 177.429 176.870 -0.009 0.000 1.011 131 L CA -0.721 54.043 54.840 -0.126 0.000 0.818 131 L CB 1.928 43.762 42.059 -0.376 0.000 1.326 131 L HN 0.540 nan 8.230 nan 0.000 0.435 135 P HA 0.033 nan 4.420 nan 0.000 0.234 135 P C 0.439 177.813 177.300 0.124 0.000 1.167 135 P CA 1.268 64.431 63.100 0.107 0.000 0.763 135 P CB 0.258 32.016 31.700 0.098 0.000 0.835 136 D N -1.705 118.811 120.400 0.193 0.000 2.369 136 D HA 0.098 4.735 4.640 -0.004 0.000 0.211 136 D C 1.398 177.813 176.300 0.191 0.000 1.077 136 D CA 0.396 54.517 54.000 0.201 0.000 0.842 136 D CB -0.503 40.460 40.800 0.271 0.000 0.947 136 D HN 0.203 nan 8.370 nan 0.000 0.509 137 G N 1.377 110.269 108.800 0.153 0.000 2.176 137 G HA2 -0.271 3.687 3.960 -0.004 0.000 0.253 137 G HA3 -0.271 3.687 3.960 -0.004 0.000 0.253 137 G C 0.334 175.315 174.900 0.135 0.000 0.979 137 G CA 0.294 45.466 45.100 0.119 0.000 0.641 137 G HN 0.813 nan 8.290 nan 0.000 0.530 138 H N -0.516 118.592 119.070 0.064 0.000 2.679 138 H HA 0.690 5.245 4.556 -0.002 0.000 0.369 138 H C -0.450 174.875 175.328 -0.006 0.000 1.178 138 H CA 0.150 56.165 56.048 -0.055 0.000 1.419 138 H CB 1.825 31.329 29.762 -0.431 0.000 1.458 138 H HN 0.552 nan 8.280 nan 0.000 0.605 139 V N 1.696 121.621 119.914 0.018 0.000 2.789 139 V HA 0.531 4.649 4.120 -0.004 0.000 0.311 139 V C 0.652 176.797 176.094 0.085 0.000 1.073 139 V CA 0.433 62.776 62.300 0.072 0.000 0.921 139 V CB 0.813 32.814 31.823 0.295 0.000 1.009 139 V HN 1.453 nan 8.190 nan 0.000 0.426 140 A N 5.421 128.292 122.820 0.085 0.000 5.391 140 A HA -0.230 4.088 4.320 -0.004 0.000 0.315 140 A C 1.138 178.794 177.584 0.121 0.000 1.874 140 A CA 1.636 53.742 52.037 0.115 0.000 0.714 140 A CB -2.036 17.037 19.000 0.122 0.000 1.335 140 A HN 1.777 nan 8.150 nan 0.000 0.382 141 S N -0.055 115.701 115.700 0.095 0.000 2.624 141 S HA 0.511 4.979 4.470 -0.004 0.000 0.246 141 S C -0.145 174.445 174.600 -0.017 0.000 1.072 141 S CA 0.002 58.248 58.200 0.077 0.000 1.045 141 S CB -0.380 62.976 63.200 0.259 0.000 0.851 141 S HN 0.459 nan 8.310 nan 0.000 0.480 142 I N 1.949 122.441 120.570 -0.131 0.000 2.287 142 I HA 0.273 4.440 4.170 -0.004 0.000 0.290 142 I C 0.085 176.107 176.117 -0.159 0.000 1.069 142 I CA -0.122 61.127 61.300 -0.084 0.000 1.237 142 I CB 0.531 38.484 38.000 -0.078 0.000 1.418 142 I HN 0.264 nan 8.210 nan 0.000 0.481 143 F N 2.053 122.054 119.950 0.085 0.000 2.500 143 F HA 0.150 4.676 4.527 -0.001 0.000 0.285 143 F C 0.906 176.762 175.800 0.092 0.000 1.088 143 F CA 0.110 58.163 58.000 0.087 0.000 1.432 143 F CB 0.296 39.292 39.000 -0.006 0.000 1.131 143 F HN 0.313 nan 8.300 nan 0.000 0.582 144 D N 0.620 121.153 120.400 0.220 0.000 2.185 144 D HA 0.278 4.916 4.640 -0.004 0.000 0.247 144 D C 1.233 177.573 176.300 0.066 0.000 1.027 144 D CA -0.269 53.811 54.000 0.133 0.000 0.861 144 D CB 2.372 43.223 40.800 0.085 0.000 1.202 144 D HN 0.001 nan 8.370 nan 0.000 0.453 145 L N 0.844 122.123 121.223 0.093 0.000 2.127 145 L HA -0.179 4.159 4.340 -0.004 0.000 0.211 145 L C 2.317 179.152 176.870 -0.059 0.000 1.089 145 L CA 1.202 56.080 54.840 0.064 0.000 0.757 145 L CB -0.215 41.900 42.059 0.092 0.000 0.899 145 L HN 0.562 nan 8.230 nan 0.000 0.434 146 E N 0.089 120.263 120.200 -0.043 0.000 2.085 146 E HA -0.229 4.119 4.350 -0.004 0.000 0.194 146 E C 1.962 178.484 176.600 -0.130 0.000 0.994 146 E CA 2.000 58.357 56.400 -0.072 0.000 0.801 146 E CB 0.089 29.759 29.700 -0.050 0.000 0.743 146 E HN 0.432 nan 8.360 nan 0.000 0.453 147 T N -0.385 114.087 114.554 -0.136 0.000 2.746 147 T HA -0.121 4.227 4.350 -0.004 0.000 0.267 147 T C 1.712 176.221 174.700 -0.319 0.000 1.039 147 T CA 1.232 63.228 62.100 -0.173 0.000 1.142 147 T CB -0.542 68.266 68.868 -0.099 0.000 0.866 147 T HN 0.399 nan 8.240 nan 0.000 0.444 148 G N 1.773 110.223 108.800 -0.584 0.000 2.422 148 G HA2 -0.165 3.793 3.960 -0.004 0.000 0.218 148 G HA3 -0.165 3.793 3.960 -0.004 0.000 0.218 148 G C 1.447 175.870 174.900 -0.795 0.000 1.140 148 G CA 0.310 44.604 45.100 -1.344 0.000 0.775 148 G HN 0.406 nan 8.290 nan 0.000 0.545 149 N N 0.684 119.178 118.700 -0.342 0.000 2.383 149 N HA 0.053 4.791 4.740 -0.004 0.000 0.192 149 N C 0.383 175.850 175.510 -0.071 0.000 1.141 149 N CA 0.192 53.201 53.050 -0.069 0.000 0.851 149 N CB 0.244 38.714 38.487 -0.028 0.000 0.976 149 N HN 0.155 nan 8.380 nan 0.000 0.465 150 K N 1.328 121.658 120.400 -0.117 0.000 2.485 150 K HA -0.066 4.252 4.320 -0.004 0.000 0.277 150 K C 0.016 176.588 176.600 -0.046 0.000 0.990 150 K CA 0.160 56.396 56.287 -0.085 0.000 0.994 150 K CB 0.503 32.940 32.500 -0.105 0.000 0.906 150 K HN 0.006 nan 8.250 nan 0.000 0.488 151 D N 3.178 123.556 120.400 -0.036 0.000 2.845 151 D HA 0.080 4.718 4.640 -0.004 0.000 0.235 151 D C -0.737 175.552 176.300 -0.019 0.000 1.158 151 D CA -0.020 53.968 54.000 -0.021 0.000 0.990 151 D CB -0.234 40.554 40.800 -0.020 0.000 1.094 151 D HN 0.296 nan 8.370 nan 0.000 0.486 152 N N 0.484 119.175 118.700 -0.015 0.000 3.020 152 N HA 0.173 4.911 4.740 -0.004 0.000 0.248 152 N C 0.505 176.015 175.510 -0.000 0.000 1.480 152 N CA -0.549 52.496 53.050 -0.007 0.000 0.874 152 N CB 0.944 39.434 38.487 0.004 0.000 1.433 152 N HN -0.027 nan 8.380 nan 0.000 0.530 153 L N 0.351 121.574 121.223 0.000 0.000 2.307 153 L HA 0.245 4.583 4.340 -0.004 0.000 0.211 153 L C 0.106 177.008 176.870 0.053 0.000 1.099 153 L CA 0.791 55.635 54.840 0.006 0.000 0.816 153 L CB 0.274 42.306 42.059 -0.046 0.000 0.952 153 L HN 0.192 nan 8.230 nan 0.000 0.455 154 V N -1.378 118.578 119.914 0.071 0.000 2.709 154 V HA 0.505 4.623 4.120 -0.004 0.000 0.308 154 V C -0.323 175.846 176.094 0.124 0.000 1.062 154 V CA -0.516 61.867 62.300 0.139 0.000 0.901 154 V CB 1.995 33.949 31.823 0.218 0.000 1.003 154 V HN -0.000 nan 8.190 nan 0.000 0.425 155 T N 3.124 117.752 114.554 0.124 0.000 2.804 155 T HA 0.871 5.218 4.350 -0.004 0.000 0.290 155 T C -1.615 173.187 174.700 0.169 0.000 1.099 155 T CA -0.413 61.733 62.100 0.077 0.000 1.011 155 T CB 1.664 70.488 68.868 -0.073 0.000 1.291 155 T HN 0.694 nan 8.240 nan 0.000 0.523 156 F N -0.094 119.865 119.950 0.015 0.000 2.603 156 F HA 0.850 5.376 4.527 -0.002 0.000 0.317 156 F C -0.151 175.649 175.800 0.001 0.000 1.066 156 F CA -0.867 57.136 58.000 0.005 0.000 0.941 156 F CB 1.320 40.293 39.000 -0.045 0.000 1.291 156 F HN 0.668 nan 8.300 nan 0.000 0.472 157 T N -1.770 112.903 114.554 0.197 0.000 2.926 157 T HA 0.500 4.847 4.350 -0.004 0.000 0.289 157 T C -0.865 173.917 174.700 0.137 0.000 1.054 157 T CA -0.822 61.333 62.100 0.091 0.000 1.015 157 T CB 1.766 70.698 68.868 0.105 0.000 1.167 157 T HN 0.592 nan 8.240 nan 0.000 0.526 158 D N 1.387 121.824 120.400 0.061 0.000 2.398 158 D HA 0.364 5.002 4.640 -0.004 0.000 0.247 158 D C -2.425 173.889 176.300 0.023 0.000 1.227 158 D CA -1.497 52.533 54.000 0.049 0.000 0.980 158 D CB -0.030 40.779 40.800 0.015 0.000 1.106 158 D HN 0.346 nan 8.370 nan 0.000 0.493 159 P HA 0.069 nan 4.420 nan 0.000 0.261 159 P C -0.862 176.382 177.300 -0.092 0.000 1.183 159 P CA 0.629 63.719 63.100 -0.017 0.000 0.761 159 P CB 0.545 32.240 31.700 -0.009 0.000 0.785 160 S N 1.361 116.960 115.700 -0.169 0.000 2.596 160 S HA 0.769 5.237 4.470 -0.004 0.000 0.270 160 S C 0.048 174.267 174.600 -0.635 0.000 1.155 160 S CA 0.034 57.983 58.200 -0.419 0.000 0.827 160 S CB 1.801 64.699 63.200 -0.502 0.000 1.130 160 S HN 0.834 nan 8.310 nan 0.000 0.467 161 G N 1.363 109.569 108.800 -0.990 0.000 2.601 161 G HA2 -0.045 3.913 3.960 -0.004 0.000 0.252 161 G HA3 -0.045 3.913 3.960 -0.004 0.000 0.252 161 G C -1.122 173.621 174.900 -0.261 0.000 1.294 161 G CA 0.472 45.104 45.100 -0.780 0.000 0.912 161 G HN 0.924 nan 8.290 nan 0.000 0.574 162 D N 0.781 121.129 120.400 -0.085 0.000 2.736 162 D HA 0.572 5.210 4.640 -0.004 0.000 0.243 162 D C -1.713 174.614 176.300 0.044 0.000 1.304 162 D CA -0.719 53.274 54.000 -0.013 0.000 0.934 162 D CB 1.162 41.972 40.800 0.016 0.000 1.382 162 D HN 0.469 nan 8.370 nan 0.000 0.571 163 P HA 0.105 nan 4.420 nan 0.000 0.266 163 P C -0.482 176.806 177.300 -0.020 0.000 1.195 163 P CA -0.308 62.800 63.100 0.013 0.000 0.768 163 P CB 0.692 32.409 31.700 0.027 0.000 0.838 164 K N 2.394 122.772 120.400 -0.036 0.000 2.111 164 K HA 0.289 4.607 4.320 -0.004 0.000 0.249 164 K C -0.138 176.445 176.600 -0.028 0.000 1.157 164 K CA -0.451 55.797 56.287 -0.066 0.000 1.048 164 K CB -0.533 31.927 32.500 -0.065 0.000 1.498 164 K HN 0.393 nan 8.250 nan 0.000 0.344 165 V N 0.473 120.382 119.914 -0.010 0.000 3.040 165 V HA 0.635 4.753 4.120 -0.004 0.000 0.312 165 V C -2.844 173.290 176.094 0.067 0.000 1.115 165 V CA -3.119 59.207 62.300 0.044 0.000 0.998 165 V CB 1.552 33.419 31.823 0.073 0.000 1.042 165 V HN 0.366 nan 8.190 nan 0.000 0.433 166 P HA 0.352 nan 4.420 nan 0.000 0.269 166 P C -0.956 176.449 177.300 0.174 0.000 1.215 166 P CA -0.017 63.154 63.100 0.120 0.000 0.780 166 P CB 0.340 32.092 31.700 0.088 0.000 0.898 167 R N 0.946 121.553 120.500 0.179 0.000 2.837 167 R HA 0.685 5.023 4.340 -0.004 0.000 0.271 167 R C -1.235 175.199 176.300 0.222 0.000 0.993 167 R CA -1.049 55.181 56.100 0.217 0.000 0.931 167 R CB 1.114 31.564 30.300 0.250 0.000 1.206 167 R HN 0.177 nan 8.270 nan 0.000 0.474 168 V N 0.550 120.595 119.914 0.218 0.000 2.495 168 V HA 0.594 4.712 4.120 -0.004 0.000 0.298 168 V C -0.088 176.133 176.094 0.211 0.000 1.031 168 V CA -0.477 61.955 62.300 0.219 0.000 0.871 168 V CB 1.966 33.899 31.823 0.184 0.000 0.988 168 V HN 0.850 nan 8.190 nan 0.000 0.432 169 T N 4.793 119.474 114.554 0.212 0.000 2.894 169 T HA 0.591 4.939 4.350 -0.004 0.000 0.309 169 T C -0.823 173.994 174.700 0.195 0.000 1.208 169 T CA -0.474 61.745 62.100 0.197 0.000 1.016 169 T CB 1.213 70.169 68.868 0.147 0.000 1.192 169 T HN 0.430 nan 8.240 nan 0.000 0.491 170 L N 3.447 124.796 121.223 0.210 0.000 2.452 170 L HA 0.391 4.728 4.340 -0.004 0.000 0.267 170 L C 1.438 178.372 176.870 0.106 0.000 1.188 170 L CA -0.521 54.428 54.840 0.181 0.000 0.821 170 L CB 0.838 43.010 42.059 0.188 0.000 1.102 170 L HN 0.862 nan 8.230 nan 0.000 0.470 171 T N -2.613 111.988 114.554 0.080 0.000 2.884 171 T HA 0.284 4.632 4.350 -0.004 0.000 0.277 171 T C 1.067 175.843 174.700 0.127 0.000 0.976 171 T CA -0.579 61.523 62.100 0.003 0.000 0.956 171 T CB 0.633 69.493 68.868 -0.013 0.000 1.113 171 T HN 0.242 nan 8.240 nan 0.000 0.554 172 F N 0.184 120.173 119.950 0.065 0.000 2.134 172 F HA 0.087 4.613 4.527 -0.002 0.000 0.299 172 F C 2.819 178.656 175.800 0.061 0.000 1.097 172 F CA 0.946 58.993 58.000 0.078 0.000 1.264 172 F CB -0.900 38.139 39.000 0.064 0.000 1.001 172 F HN 0.610 nan 8.300 nan 0.000 0.479 173 R N 0.488 121.126 120.500 0.230 0.000 2.083 173 R HA -0.176 4.162 4.340 -0.004 0.000 0.237 173 R C 2.303 178.659 176.300 0.094 0.000 1.137 173 R CA 1.566 57.739 56.100 0.122 0.000 0.951 173 R CB -0.473 29.865 30.300 0.064 0.000 0.851 173 R HN 0.231 nan 8.270 nan 0.000 0.434 174 A N 1.109 123.995 122.820 0.111 0.000 1.855 174 A HA -0.098 4.220 4.320 -0.004 0.000 0.215 174 A C 2.253 179.981 177.584 0.240 0.000 1.191 174 A CA 1.189 53.307 52.037 0.135 0.000 0.613 174 A CB -0.600 18.501 19.000 0.169 0.000 0.829 174 A HN 0.346 nan 8.150 nan 0.000 0.442 175 L N -0.064 121.294 121.223 0.225 0.000 2.079 175 L HA -0.189 4.149 4.340 -0.004 0.000 0.210 175 L C 1.537 178.503 176.870 0.161 0.000 1.081 175 L CA 1.106 56.063 54.840 0.195 0.000 0.752 175 L CB -0.617 41.549 42.059 0.178 0.000 0.896 175 L HN 0.341 nan 8.230 nan 0.000 0.433 176 N N -0.566 118.218 118.700 0.140 0.000 2.521 176 N HA -0.079 4.659 4.740 -0.004 0.000 0.188 176 N C 1.597 177.140 175.510 0.055 0.000 1.146 176 N CA 1.203 54.302 53.050 0.083 0.000 0.893 176 N CB -0.172 38.357 38.487 0.071 0.000 0.975 176 N HN 0.439 nan 8.380 nan 0.000 0.451 177 T N -3.778 110.817 114.554 0.067 0.000 3.107 177 T HA 0.179 4.527 4.350 -0.004 0.000 0.249 177 T C 0.697 175.427 174.700 0.050 0.000 1.096 177 T CA -0.357 61.740 62.100 -0.004 0.000 1.012 177 T CB -0.007 68.779 68.868 -0.137 0.000 0.977 177 T HN -0.176 nan 8.240 nan 0.000 0.527 178 S N 1.648 117.433 115.700 0.142 0.000 2.528 178 S HA 0.382 4.850 4.470 -0.004 0.000 0.277 178 S C 1.325 175.984 174.600 0.097 0.000 1.297 178 S CA -0.621 57.682 58.200 0.173 0.000 1.052 178 S CB 0.773 64.066 63.200 0.154 0.000 0.917 178 S HN 0.332 nan 8.310 nan 0.000 0.492 179 L N 1.973 123.274 121.223 0.131 0.000 2.056 179 L HA -0.009 4.329 4.340 -0.004 0.000 0.207 179 L C -0.114 176.777 176.870 0.034 0.000 1.078 179 L CA 1.305 56.207 54.840 0.105 0.000 0.749 179 L CB -0.176 42.012 42.059 0.214 0.000 0.901 179 L HN 0.590 nan 8.230 nan 0.000 0.433 180 Y N -1.335 118.986 120.300 0.036 0.000 2.391 180 Y HA 0.469 5.016 4.550 -0.004 0.000 0.341 180 Y C -0.474 175.414 175.900 -0.020 0.000 0.965 180 Y CA -0.740 57.370 58.100 0.017 0.000 1.067 180 Y CB 2.103 40.584 38.460 0.035 0.000 1.199 180 Y HN -0.414 nan 8.280 nan 0.000 0.450 181 V N 5.762 125.696 119.914 0.033 0.000 2.448 181 V HA 0.462 4.580 4.120 -0.004 0.000 0.295 181 V C -0.610 175.374 176.094 -0.184 0.000 1.025 181 V CA -0.822 61.399 62.300 -0.132 0.000 0.859 181 V CB 1.615 33.291 31.823 -0.244 0.000 0.988 181 V HN 0.552 nan 8.190 nan 0.000 0.431 182 L N 5.034 126.118 121.223 -0.231 0.000 2.333 182 L HA 0.614 4.952 4.340 -0.004 0.000 0.280 182 L C -1.126 175.530 176.870 -0.356 0.000 1.004 182 L CA -0.323 54.420 54.840 -0.161 0.000 0.820 182 L CB 1.712 43.840 42.059 0.114 0.000 1.247 182 L HN 0.424 nan 8.230 nan 0.000 0.416 183 F N 3.515 123.264 119.950 -0.334 0.000 2.436 183 F HA 0.486 5.011 4.527 -0.005 0.000 0.340 183 F C -0.328 175.461 175.800 -0.018 0.000 1.113 183 F CA -0.531 57.218 58.000 -0.418 0.000 1.022 183 F CB 1.717 39.928 39.000 -1.314 0.000 1.128 183 F HN 0.173 nan 8.300 nan 0.000 0.466 184 L N 6.034 127.430 121.223 0.289 0.000 2.318 184 L HA 0.556 4.894 4.340 -0.004 0.000 0.277 184 L C -0.329 176.742 176.870 0.334 0.000 1.008 184 L CA -0.498 54.583 54.840 0.401 0.000 0.846 184 L CB 0.803 43.045 42.059 0.306 0.000 1.220 184 L HN 0.426 nan 8.230 nan 0.000 0.423 185 I N 0.125 120.913 120.570 0.365 0.000 2.828 185 I HA 0.813 4.981 4.170 -0.004 0.000 0.302 185 I C -0.735 175.416 176.117 0.057 0.000 1.101 185 I CA -0.933 60.493 61.300 0.210 0.000 1.031 185 I CB 2.455 40.617 38.000 0.270 0.000 1.231 185 I HN 0.407 nan 8.210 nan 0.000 0.427 186 R N 2.635 123.111 120.500 -0.041 0.000 2.725 186 R HA 0.806 5.144 4.340 -0.004 0.000 0.277 186 R C -0.707 175.556 176.300 -0.063 0.000 0.987 186 R CA -0.747 55.266 56.100 -0.144 0.000 0.901 186 R CB 2.207 32.334 30.300 -0.288 0.000 1.207 186 R HN 1.258 nan 8.270 nan 0.000 0.463 187 G N 1.387 110.152 108.800 -0.059 0.000 2.650 187 G HA2 -0.185 3.773 3.960 -0.004 0.000 0.686 187 G HA3 -0.185 3.773 3.960 -0.004 0.000 0.686 187 G C 0.065 174.956 174.900 -0.015 0.000 1.205 187 G CA -0.608 44.473 45.100 -0.031 0.000 0.781 187 G HN 0.611 nan 8.290 nan 0.000 0.648 188 K N 0.185 120.577 120.400 -0.013 0.000 2.063 188 K HA -0.137 4.181 4.320 -0.004 0.000 0.208 188 K C 2.210 178.805 176.600 -0.008 0.000 1.048 188 K CA 1.856 58.136 56.287 -0.012 0.000 0.928 188 K CB -0.026 32.467 32.500 -0.011 0.000 0.713 188 K HN 0.499 nan 8.250 nan 0.000 0.442 189 E N 1.669 121.870 120.200 0.001 0.000 2.058 189 E HA -0.167 4.181 4.350 -0.004 0.000 0.194 189 E C 1.591 178.197 176.600 0.011 0.000 0.997 189 E CA 1.675 58.081 56.400 0.010 0.000 0.801 189 E CB 0.094 29.807 29.700 0.022 0.000 0.746 189 E HN 0.162 nan 8.360 nan 0.000 0.450 190 K N -0.251 120.160 120.400 0.018 0.000 2.148 190 K HA -0.022 4.296 4.320 -0.004 0.000 0.204 190 K C 2.250 178.848 176.600 -0.003 0.000 1.050 190 K CA 1.177 57.480 56.287 0.028 0.000 0.942 190 K CB -0.159 32.375 32.500 0.058 0.000 0.724 190 K HN 0.207 nan 8.250 nan 0.000 0.446 191 I N 1.660 122.221 120.570 -0.014 0.000 2.286 191 I HA -0.293 3.875 4.170 -0.004 0.000 0.248 191 I C 1.735 177.810 176.117 -0.070 0.000 1.115 191 I CA 0.908 62.179 61.300 -0.047 0.000 1.392 191 I CB -0.304 37.675 38.000 -0.035 0.000 1.065 191 I HN 0.185 nan 8.210 nan 0.000 0.418 192 N N 0.826 119.499 118.700 -0.045 0.000 2.084 192 N HA -0.151 4.587 4.740 -0.004 0.000 0.190 192 N C 1.902 177.373 175.510 -0.065 0.000 1.030 192 N CA 1.124 54.145 53.050 -0.049 0.000 0.849 192 N CB -0.267 38.204 38.487 -0.026 0.000 1.012 192 N HN 0.191 nan 8.380 nan 0.000 0.423 193 R N 0.579 121.049 120.500 -0.050 0.000 2.091 193 R HA -0.090 4.247 4.340 -0.004 0.000 0.238 193 R C 2.075 178.294 176.300 -0.136 0.000 1.136 193 R CA 0.574 56.641 56.100 -0.056 0.000 0.959 193 R CB -1.233 29.062 30.300 -0.009 0.000 0.856 193 R HN 0.265 nan 8.270 nan 0.000 0.437 194 L N 1.440 122.538 121.223 -0.210 0.000 2.083 194 L HA -0.150 4.188 4.340 -0.004 0.000 0.209 194 L C 2.269 178.941 176.870 -0.330 0.000 1.083 194 L CA 2.427 57.014 54.840 -0.422 0.000 0.752 194 L CB -1.015 40.713 42.059 -0.551 0.000 0.899 194 L HN 0.369 nan 8.230 nan 0.000 0.433 195 T N -3.848 110.578 114.554 -0.214 0.000 2.867 195 T HA -0.163 4.184 4.350 -0.004 0.000 0.268 195 T C 1.631 176.245 174.700 -0.144 0.000 1.057 195 T CA 1.386 63.385 62.100 -0.167 0.000 1.136 195 T CB -0.560 68.238 68.868 -0.117 0.000 0.874 195 T HN 0.535 nan 8.240 nan 0.000 0.466 196 E N 0.845 120.967 120.200 -0.130 0.000 2.150 196 E HA 0.062 4.410 4.350 -0.004 0.000 0.193 196 E C 2.116 178.632 176.600 -0.140 0.000 0.985 196 E CA 0.898 57.229 56.400 -0.115 0.000 0.814 196 E CB -0.299 29.348 29.700 -0.088 0.000 0.752 196 E HN 0.533 nan 8.360 nan 0.000 0.466 197 I N 0.987 121.466 120.570 -0.152 0.000 2.394 197 I HA -0.237 3.931 4.170 -0.004 0.000 0.251 197 I C 2.108 178.181 176.117 -0.073 0.000 1.136 197 I CA 0.857 62.096 61.300 -0.101 0.000 1.425 197 I CB -0.035 37.874 38.000 -0.152 0.000 1.079 197 I HN 0.126 nan 8.210 nan 0.000 0.425 198 L N 0.277 121.411 121.223 -0.148 0.000 2.275 198 L HA -0.136 4.202 4.340 -0.004 0.000 0.215 198 L C 1.496 178.317 176.870 -0.082 0.000 1.119 198 L CA 1.128 55.895 54.840 -0.121 0.000 0.790 198 L CB -0.351 41.614 42.059 -0.156 0.000 0.919 198 L HN 0.161 nan 8.230 nan 0.000 0.443 199 K N -0.073 120.267 120.400 -0.099 0.000 2.570 199 K HA 0.071 4.389 4.320 -0.004 0.000 0.210 199 K C -0.492 176.030 176.600 -0.131 0.000 1.048 199 K CA -0.133 56.098 56.287 -0.094 0.000 1.167 199 K CB 0.290 32.736 32.500 -0.089 0.000 0.892 199 K HN 0.089 nan 8.250 nan 0.000 0.480 200 D N 1.106 121.410 120.400 -0.160 0.000 2.837 200 D HA -0.122 4.515 4.640 -0.004 0.000 0.230 200 D C -0.703 175.260 176.300 -0.563 0.000 1.152 200 D CA 1.163 54.942 54.000 -0.369 0.000 0.736 200 D CB -1.467 39.210 40.800 -0.205 0.000 1.084 200 D HN 0.201 nan 8.370 nan 0.000 0.429 201 T N 1.899 116.190 114.554 -0.439 0.000 2.779 201 T HA 0.265 4.613 4.350 -0.004 0.000 0.296 201 T C -1.412 172.986 174.700 -0.504 0.000 0.938 201 T CA -0.925 60.972 62.100 -0.338 0.000 1.119 201 T CB 1.511 70.270 68.868 -0.181 0.000 0.891 201 T HN -0.011 nan 8.240 nan 0.000 0.526 202 P HA 0.091 nan 4.420 nan 0.000 0.262 202 P C -0.172 177.183 177.300 0.093 0.000 1.647 202 P CA -0.060 62.886 63.100 -0.256 0.000 0.865 202 P CB -0.357 31.404 31.700 0.101 0.000 1.834 203 L N 0.257 121.495 121.223 0.025 0.000 2.473 203 L HA 0.092 4.430 4.340 -0.004 0.000 0.268 203 L C -0.739 176.322 176.870 0.317 0.000 1.215 203 L CA -1.852 53.087 54.840 0.166 0.000 0.823 203 L CB -0.504 41.616 42.059 0.102 0.000 1.099 203 L HN -0.112 nan 8.230 nan 0.000 0.483 204 P HA -0.242 nan 4.420 nan 0.000 0.216 204 P C 1.249 178.840 177.300 0.485 0.000 1.157 204 P CA 1.820 65.281 63.100 0.601 0.000 0.880 204 P CB 0.137 32.104 31.700 0.446 0.000 0.791 205 A N -1.695 121.305 122.820 0.300 0.000 2.070 205 A HA -0.231 4.087 4.320 -0.004 0.000 0.220 205 A C 2.163 179.822 177.584 0.124 0.000 1.159 205 A CA 1.282 53.448 52.037 0.215 0.000 0.656 205 A CB -1.910 17.112 19.000 0.037 0.000 0.800 205 A HN 0.222 nan 8.150 nan 0.000 0.453 206 Y N -0.723 119.511 120.300 -0.110 0.000 2.333 206 Y HA -0.144 4.404 4.550 -0.004 0.000 0.290 206 Y C 1.263 176.869 175.900 -0.490 0.000 1.144 206 Y CA 1.510 59.405 58.100 -0.342 0.000 1.228 206 Y CB -0.234 37.877 38.460 -0.582 0.000 0.985 206 Y HN 0.288 nan 8.280 nan 0.000 0.542 207 F N -0.928 118.904 119.950 -0.196 0.000 2.776 207 F HA 0.180 4.704 4.527 -0.004 0.000 0.300 207 F C 0.365 175.897 175.800 -0.447 0.000 1.116 207 F CA -0.157 57.535 58.000 -0.514 0.000 1.375 207 F CB -0.162 38.189 39.000 -1.081 0.000 1.109 207 F HN -0.299 nan 8.300 nan 0.000 0.585 208 V N 3.078 122.968 119.914 -0.042 0.000 2.364 208 V HA 0.454 4.572 4.120 -0.004 0.000 0.272 208 V C -0.134 176.017 176.094 0.095 0.000 1.036 208 V CA -0.587 61.765 62.300 0.086 0.000 0.880 208 V CB 0.847 32.822 31.823 0.254 0.000 0.991 208 V HN 0.032 nan 8.190 nan 0.000 0.460 209 R N 3.057 123.569 120.500 0.020 0.000 2.651 209 R HA 0.540 4.878 4.340 -0.004 0.000 0.278 209 R C 0.054 176.339 176.300 -0.025 0.000 1.010 209 R CA -0.571 55.529 56.100 0.000 0.000 0.896 209 R CB 2.066 32.339 30.300 -0.044 0.000 1.211 209 R HN 0.794 nan 8.270 nan 0.000 0.456 210 G N 0.948 109.716 108.800 -0.054 0.000 2.503 210 G HA2 0.137 4.095 3.960 -0.004 0.000 0.257 210 G HA3 0.137 4.095 3.960 -0.004 0.000 0.257 210 G C 0.536 175.378 174.900 -0.097 0.000 1.214 210 G CA -0.425 44.628 45.100 -0.079 0.000 0.839 210 G HN 0.455 nan 8.290 nan 0.000 0.559 211 K N 0.061 120.415 120.400 -0.077 0.000 2.147 211 K HA -0.065 4.253 4.320 -0.004 0.000 0.205 211 K C 1.854 178.384 176.600 -0.117 0.000 1.049 211 K CA 1.130 57.374 56.287 -0.071 0.000 0.936 211 K CB 0.212 32.688 32.500 -0.039 0.000 0.722 211 K HN 0.442 nan 8.250 nan 0.000 0.446 212 E N 0.144 120.214 120.200 -0.217 0.000 2.152 212 E HA 0.108 4.456 4.350 -0.004 0.000 0.195 212 E C 0.361 176.715 176.600 -0.410 0.000 0.934 212 E CA 0.571 56.786 56.400 -0.309 0.000 0.869 212 E CB 0.592 30.050 29.700 -0.404 0.000 0.842 212 E HN 0.044 nan 8.360 nan 0.000 0.472 213 K N -0.138 119.891 120.400 -0.617 0.000 2.575 213 K HA 0.322 4.640 4.320 -0.004 0.000 0.279 213 K C -1.555 174.899 176.600 -0.243 0.000 0.969 213 K CA -0.244 55.791 56.287 -0.420 0.000 0.868 213 K CB 2.125 34.341 32.500 -0.473 0.000 1.457 213 K HN -0.147 nan 8.250 nan 0.000 0.426 214 T N 1.615 116.132 114.554 -0.061 0.000 2.841 214 T HA 0.457 4.805 4.350 -0.004 0.000 0.285 214 T C -1.261 173.497 174.700 0.098 0.000 0.991 214 T CA -0.584 61.529 62.100 0.023 0.000 0.966 214 T CB 1.392 70.324 68.868 0.107 0.000 0.962 214 T HN 0.227 nan 8.240 nan 0.000 0.438 215 V N 3.083 123.022 119.914 0.041 0.000 2.540 215 V HA 0.544 4.662 4.120 -0.004 0.000 0.302 215 V C -1.246 174.787 176.094 -0.102 0.000 1.035 215 V CA -1.069 61.242 62.300 0.019 0.000 0.873 215 V CB 1.810 33.588 31.823 -0.075 0.000 0.992 215 V HN 0.861 nan 8.190 nan 0.000 0.428 216 W N 3.735 124.988 121.300 -0.079 0.000 2.429 216 W HA 0.699 5.357 4.660 -0.004 0.000 0.314 216 W C -0.774 175.705 176.519 -0.066 0.000 1.062 216 W CA -0.629 56.726 57.345 0.018 0.000 1.211 216 W CB 1.332 30.831 29.460 0.065 0.000 1.305 216 W HN 0.357 nan 8.180 nan 0.000 0.476 217 F N 3.512 123.768 119.950 0.510 0.000 2.332 217 F HA 0.447 4.972 4.527 -0.004 0.000 0.368 217 F C -0.014 176.118 175.800 0.554 0.000 1.110 217 F CA -1.231 57.045 58.000 0.460 0.000 1.087 217 F CB 0.681 39.837 39.000 0.260 0.000 1.235 217 F HN -0.168 nan 8.300 nan 0.000 0.470 218 V N 2.620 122.898 119.914 0.605 0.000 2.370 218 V HA 0.546 4.664 4.120 -0.004 0.000 0.283 218 V C 0.523 176.799 176.094 0.303 0.000 1.023 218 V CA -0.938 61.604 62.300 0.403 0.000 0.857 218 V CB 1.424 33.395 31.823 0.247 0.000 0.985 218 V HN 0.840 nan 8.190 nan 0.000 0.443 219 G N 5.095 113.933 108.800 0.063 0.000 2.663 219 G HA2 0.318 4.276 3.960 -0.004 0.000 0.320 219 G HA3 0.318 4.276 3.960 -0.004 0.000 0.320 219 G C 0.226 175.096 174.900 -0.049 0.000 0.937 219 G CA -0.572 44.467 45.100 -0.103 0.000 1.332 219 G HN 0.724 nan 8.290 nan 0.000 0.461 220 K N 0.000 120.409 120.400 0.014 0.000 2.780 220 K HA 0.000 4.318 4.320 -0.004 0.000 0.191 220 K CA 0.000 56.287 56.287 -0.001 0.000 0.838 220 K CB 0.000 32.505 32.500 0.009 0.000 1.064 220 K HN 0.000 nan 8.250 nan 0.000 0.543