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 2fat_1_H DATA FIRST_RESID 1 DATA SEQUENCE GVKLQQSGPE VVKPGASVKI ScKASGYSFT NFYIHWVKQR PGQGLEWIGW DATA SEQUENCE IHGSDNTEYN EKFKDKATLT ADTSSSTAYM QLTSEDSAVY FcARWGPHWF DATA SEQUENCE DVWGQGTTVT VSSAKTTPPS VYPLAPGNSM VTLGcLVKGY FPEPVTVTWN DATA SEQUENCE SGSLSSGVHT FPAVLQSDLY TLSSSVTVPS STWPSETVTc NVAHPASSTK DATA SEQUENCE VDKKIAAAG 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 0.000 174.913 174.900 0.021 0.000 0.946 1 G CA 0.000 45.105 45.100 0.009 0.000 0.502 2 V N 1.478 121.387 119.914 -0.008 0.000 2.493 2 V HA 0.379 4.499 4.120 0.000 0.000 0.292 2 V C 0.530 176.637 176.094 0.021 0.000 1.016 2 V CA 0.686 62.976 62.300 -0.016 0.000 1.097 2 V CB 0.708 32.411 31.823 -0.199 0.000 0.947 2 V HN 0.753 nan 8.190 nan 0.000 0.479 3 K N 5.279 125.743 120.400 0.106 0.000 2.469 3 K HA 0.717 5.037 4.320 0.000 0.000 0.254 3 K C -1.716 174.960 176.600 0.127 0.000 0.939 3 K CA -0.855 55.486 56.287 0.089 0.000 0.812 3 K CB 1.924 34.460 32.500 0.060 0.000 1.301 3 K HN 0.546 nan 8.250 nan 0.000 0.433 4 L N 3.404 124.679 121.223 0.086 0.000 2.404 4 L HA 0.321 4.661 4.340 0.000 0.000 0.272 4 L C -0.979 175.918 176.870 0.044 0.000 0.980 4 L CA -0.928 53.952 54.840 0.067 0.000 0.836 4 L CB 1.933 44.021 42.059 0.048 0.000 1.238 4 L HN 0.584 nan 8.230 nan 0.000 0.408 5 Q N 3.261 123.072 119.800 0.018 0.000 2.340 5 Q HA 0.352 4.692 4.340 0.000 0.000 0.259 5 Q C -0.993 175.023 176.000 0.027 0.000 0.964 5 Q CA -0.079 55.738 55.803 0.023 0.000 0.900 5 Q CB 1.351 30.093 28.738 0.006 0.000 1.228 5 Q HN 0.463 nan 8.270 nan 0.000 0.449 6 Q N 1.320 121.155 119.800 0.059 0.000 2.205 6 Q HA 0.501 4.841 4.340 0.000 0.000 0.249 6 Q C -0.236 175.813 176.000 0.082 0.000 0.948 6 Q CA -0.724 55.131 55.803 0.087 0.000 0.895 6 Q CB 1.509 30.322 28.738 0.125 0.000 1.249 6 Q HN 0.870 nan 8.270 nan 0.000 0.458 7 S N -0.030 115.729 115.700 0.099 0.000 2.596 7 S HA 0.362 4.832 4.470 0.000 0.000 0.260 7 S C 0.560 175.199 174.600 0.065 0.000 1.336 7 S CA -0.535 57.712 58.200 0.078 0.000 0.993 7 S CB 0.538 63.791 63.200 0.089 0.000 0.923 7 S HN 0.710 nan 8.310 nan 0.000 0.567 8 G N 0.209 109.036 108.800 0.046 0.000 2.653 8 G HA2 0.479 4.439 3.960 0.000 0.000 0.265 8 G HA3 0.479 4.439 3.960 0.000 0.000 0.265 8 G C -2.812 172.106 174.900 0.030 0.000 1.237 8 G CA -1.538 43.581 45.100 0.031 0.000 0.946 8 G HN 0.592 nan 8.290 nan 0.000 0.522 9 P HA 0.170 nan 4.420 nan 0.000 0.268 9 P C -0.547 176.760 177.300 0.012 0.000 1.205 9 P CA 0.305 63.412 63.100 0.011 0.000 0.771 9 P CB 0.746 32.438 31.700 -0.014 0.000 0.858 10 E N 1.317 121.533 120.200 0.026 0.000 2.238 10 E HA 0.457 4.807 4.350 0.000 0.000 0.267 10 E C -1.009 175.618 176.600 0.045 0.000 0.887 10 E CA -0.841 55.577 56.400 0.031 0.000 0.769 10 E CB 2.379 32.099 29.700 0.033 0.000 1.187 10 E HN 0.049 nan 8.360 nan 0.000 0.416 11 V N 2.183 122.129 119.914 0.053 0.000 2.444 11 V HA 0.399 4.519 4.120 0.000 0.000 0.294 11 V C -0.439 175.718 176.094 0.105 0.000 1.022 11 V CA -0.818 61.543 62.300 0.100 0.000 0.850 11 V CB 1.830 33.721 31.823 0.112 0.000 0.992 11 V HN 0.474 nan 8.190 nan 0.000 0.426 12 V N 5.454 125.436 119.914 0.113 0.000 2.841 12 V HA 0.758 4.878 4.120 0.000 0.000 0.310 12 V C -0.696 175.448 176.094 0.084 0.000 1.090 12 V CA -0.952 61.396 62.300 0.081 0.000 0.930 12 V CB 2.388 34.241 31.823 0.049 0.000 1.014 12 V HN 0.877 nan 8.190 nan 0.000 0.425 13 K N 5.775 126.212 120.400 0.060 0.000 2.202 13 K HA 0.591 4.911 4.320 0.000 0.000 0.264 13 K C -2.746 173.872 176.600 0.030 0.000 1.010 13 K CA -1.959 54.353 56.287 0.043 0.000 0.940 13 K CB -0.354 32.162 32.500 0.026 0.000 0.983 13 K HN 0.483 nan 8.250 nan 0.000 0.475 14 P HA -0.044 nan 4.420 nan 0.000 0.264 14 P C 0.751 178.056 177.300 0.009 0.000 1.179 14 P CA 1.316 64.426 63.100 0.017 0.000 0.763 14 P CB 0.451 32.156 31.700 0.008 0.000 0.806 15 G N 0.980 109.783 108.800 0.006 0.000 2.267 15 G HA2 -0.234 3.726 3.960 0.000 0.000 0.257 15 G HA3 -0.234 3.726 3.960 0.000 0.000 0.257 15 G C 0.557 175.454 174.900 -0.005 0.000 0.998 15 G CA 0.193 45.292 45.100 -0.002 0.000 0.620 15 G HN 0.860 nan 8.290 nan 0.000 0.529 16 A N -0.312 122.508 122.820 0.001 0.000 2.249 16 A HA 0.854 5.174 4.320 0.000 0.000 0.281 16 A C 0.639 178.215 177.584 -0.012 0.000 1.127 16 A CA 1.002 53.036 52.037 -0.004 0.000 0.833 16 A CB 0.742 19.745 19.000 0.005 0.000 1.140 16 A HN 1.148 nan 8.150 nan 0.000 0.502 17 S N -2.216 113.471 115.700 -0.022 0.000 2.599 17 S HA 0.685 5.155 4.470 0.000 0.000 0.294 17 S C -1.076 173.497 174.600 -0.044 0.000 1.094 17 S CA -0.452 57.725 58.200 -0.039 0.000 0.931 17 S CB 1.718 64.888 63.200 -0.049 0.000 1.093 17 S HN 1.313 nan 8.310 nan 0.000 0.488 18 V N 1.371 121.244 119.914 -0.068 0.000 3.087 18 V HA 0.704 4.824 4.120 0.000 0.000 0.306 18 V C -1.737 174.293 176.094 -0.106 0.000 1.187 18 V CA -0.714 61.544 62.300 -0.071 0.000 0.999 18 V CB 2.177 33.966 31.823 -0.058 0.000 1.049 18 V HN 0.844 nan 8.190 nan 0.000 0.431 19 K N 5.452 125.801 120.400 -0.085 0.000 2.502 19 K HA 0.651 4.971 4.320 0.000 0.000 0.254 19 K C -1.298 175.284 176.600 -0.031 0.000 0.947 19 K CA -0.566 55.667 56.287 -0.089 0.000 0.834 19 K CB 1.399 33.844 32.500 -0.091 0.000 1.112 19 K HN 0.699 nan 8.250 nan 0.000 0.427 20 I N 2.473 123.001 120.570 -0.070 0.000 2.566 20 I HA 0.287 4.457 4.170 0.000 0.000 0.303 20 I C 0.137 176.350 176.117 0.159 0.000 0.983 20 I CA -0.630 60.680 61.300 0.018 0.000 1.235 20 I CB 1.947 39.918 38.000 -0.048 0.000 1.386 20 I HN 0.662 nan 8.210 nan 0.000 0.494 21 S N 3.379 119.216 115.700 0.229 0.000 2.568 21 S HA 0.631 5.101 4.470 0.000 0.000 0.293 21 S C -0.983 173.739 174.600 0.203 0.000 1.089 21 S CA -0.750 57.562 58.200 0.187 0.000 0.945 21 S CB 1.956 65.219 63.200 0.104 0.000 1.077 21 S HN 0.789 nan 8.310 nan 0.000 0.485 22 c N 2.942 121.599 118.600 0.094 0.000 2.571 22 c HA 0.662 5.232 4.570 0.000 0.000 0.343 22 c C -0.591 173.437 174.090 -0.103 0.000 1.082 22 c CA -0.495 55.837 56.329 0.004 0.000 1.339 22 c CB -0.291 42.137 42.510 -0.136 0.000 1.893 22 c HN 1.095 nan 8.230 nan 0.000 0.445 23 K N 4.557 124.886 120.400 -0.118 0.000 2.183 23 K HA 0.751 5.071 4.320 0.000 0.000 0.274 23 K C -0.098 176.397 176.600 -0.175 0.000 1.009 23 K CA -0.115 56.044 56.287 -0.212 0.000 0.888 23 K CB 1.316 33.712 32.500 -0.172 0.000 1.078 23 K HN 0.841 nan 8.250 nan 0.000 0.459 24 A N 2.621 125.244 122.820 -0.328 0.000 2.306 24 A HA 0.561 4.881 4.320 0.000 0.000 0.314 24 A C -0.827 176.593 177.584 -0.275 0.000 1.164 24 A CA -0.520 51.404 52.037 -0.189 0.000 0.822 24 A CB 0.863 19.742 19.000 -0.202 0.000 1.130 24 A HN 0.810 nan 8.150 nan 0.000 0.496 25 S N 0.277 115.935 115.700 -0.070 0.000 2.541 25 S HA 0.704 5.174 4.470 0.000 0.000 0.271 25 S C 0.291 174.952 174.600 0.102 0.000 1.133 25 S CA 0.151 58.314 58.200 -0.062 0.000 0.876 25 S CB 1.263 64.441 63.200 -0.036 0.000 1.105 25 S HN 2.625 nan 8.310 nan 0.000 0.470 26 G N 0.493 109.335 108.800 0.071 0.000 2.141 26 G HA2 -0.077 3.883 3.960 0.000 0.000 0.231 26 G HA3 -0.077 3.883 3.960 0.000 0.000 0.231 26 G C -0.314 174.742 174.900 0.260 0.000 0.984 26 G CA 0.691 45.875 45.100 0.140 0.000 0.660 26 G HN 2.182 nan 8.290 nan 0.000 0.525 27 Y N -3.303 117.008 120.300 0.020 0.000 2.741 27 Y HA 0.547 5.097 4.550 0.000 0.000 0.339 27 Y C 0.722 176.689 175.900 0.110 0.000 1.226 27 Y CA -0.344 57.788 58.100 0.054 0.000 1.072 27 Y CB 0.246 38.714 38.460 0.014 0.000 1.331 27 Y HN 0.420 nan 8.280 nan 0.000 0.453 28 S N 1.307 117.148 115.700 0.236 0.000 2.723 28 S HA -0.071 4.399 4.470 0.000 0.000 0.231 28 S C 1.120 175.763 174.600 0.072 0.000 0.967 28 S CA 0.601 58.870 58.200 0.114 0.000 0.958 28 S CB -0.958 62.313 63.200 0.119 0.000 0.778 28 S HN 0.813 nan 8.310 nan 0.000 0.537 29 F N 2.794 122.556 119.950 -0.314 0.000 2.274 29 F HA -0.462 4.065 4.527 0.000 0.000 0.500 29 F C 1.946 177.454 175.800 -0.487 0.000 0.716 29 F CA 2.497 60.287 58.000 -0.349 0.000 1.394 29 F CB -1.857 36.946 39.000 -0.328 0.000 1.266 29 F HN 0.471 nan 8.300 nan 0.000 0.249 30 T N -2.226 111.905 114.554 -0.704 0.000 3.155 30 T HA -0.041 4.309 4.350 0.000 0.000 0.264 30 T C 1.237 175.493 174.700 -0.740 0.000 1.160 30 T CA 1.462 62.861 62.100 -1.168 0.000 1.075 30 T CB -0.667 67.977 68.868 -0.373 0.000 0.921 30 T HN 0.585 nan 8.240 nan 0.000 0.533 31 N N -0.083 118.339 118.700 -0.464 0.000 2.373 31 N HA 0.296 5.036 4.740 0.000 0.000 0.181 31 N C -0.572 174.379 175.510 -0.933 0.000 1.082 31 N CA 0.243 52.945 53.050 -0.579 0.000 0.885 31 N CB 0.171 38.354 38.487 -0.507 0.000 0.977 31 N HN 0.430 nan 8.380 nan 0.000 0.462 32 F N -1.384 118.418 119.950 -0.248 0.000 2.611 32 F HA 0.432 4.959 4.527 0.000 0.000 0.324 32 F C -0.385 175.418 175.800 0.006 0.000 1.061 32 F CA -1.314 56.625 58.000 -0.102 0.000 0.954 32 F CB 0.717 39.681 39.000 -0.060 0.000 1.301 32 F HN -0.209 nan 8.300 nan 0.000 0.482 33 Y N 1.606 122.008 120.300 0.169 0.000 2.316 33 Y HA 0.492 5.042 4.550 0.000 0.000 0.324 33 Y C 0.052 175.969 175.900 0.028 0.000 1.267 33 Y CA -0.762 57.383 58.100 0.075 0.000 1.311 33 Y CB 0.635 39.078 38.460 -0.028 0.000 1.267 33 Y HN 0.120 nan 8.280 nan 0.000 0.516 34 I N 3.103 123.713 120.570 0.067 0.000 2.389 34 I HA 0.217 4.387 4.170 0.000 0.000 0.288 34 I C -0.254 175.729 176.117 -0.224 0.000 0.999 34 I CA -0.716 60.528 61.300 -0.093 0.000 1.129 34 I CB 0.959 38.915 38.000 -0.074 0.000 1.288 34 I HN 0.625 nan 8.210 nan 0.000 0.444 35 H N 4.318 123.174 119.070 -0.356 0.000 2.567 35 H HA 0.361 4.917 4.556 0.000 0.000 0.345 35 H C -1.292 173.761 175.328 -0.459 0.000 1.169 35 H CA -0.268 55.612 56.048 -0.281 0.000 1.227 35 H CB 2.028 31.429 29.762 -0.602 0.000 1.607 35 H HN 0.465 nan 8.280 nan 0.000 0.534 36 W N 0.891 122.154 121.300 -0.061 0.000 2.702 36 W HA 0.486 5.146 4.660 0.000 0.000 0.331 36 W C -0.865 175.630 176.519 -0.040 0.000 1.049 36 W CA -0.476 56.828 57.345 -0.069 0.000 1.230 36 W CB 1.618 30.992 29.460 -0.143 0.000 1.408 36 W HN 0.133 nan 8.180 nan 0.000 0.492 37 V N 2.819 122.945 119.914 0.354 0.000 2.789 37 V HA 0.470 4.591 4.120 0.000 0.000 0.311 37 V C -0.546 175.757 176.094 0.348 0.000 1.073 37 V CA -1.523 60.999 62.300 0.369 0.000 0.921 37 V CB 1.930 34.079 31.823 0.543 0.000 1.009 37 V HN 0.437 nan 8.190 nan 0.000 0.426 38 K N 3.064 123.578 120.400 0.189 0.000 2.207 38 K HA 0.687 5.007 4.320 0.000 0.000 0.255 38 K C -1.045 175.586 176.600 0.051 0.000 0.941 38 K CA -0.619 55.647 56.287 -0.036 0.000 0.825 38 K CB 1.930 34.387 32.500 -0.071 0.000 1.119 38 K HN 0.772 nan 8.250 nan 0.000 0.430 39 Q N 4.342 124.096 119.800 -0.077 0.000 2.350 39 Q HA 0.239 4.579 4.340 0.000 0.000 0.255 39 Q C -1.105 174.870 176.000 -0.040 0.000 0.951 39 Q CA -0.734 55.094 55.803 0.042 0.000 0.751 39 Q CB 1.175 30.032 28.738 0.200 0.000 1.296 39 Q HN 0.560 nan 8.270 nan 0.000 0.453 40 R N 3.025 123.528 120.500 0.004 0.000 2.679 40 R HA 0.270 4.610 4.340 0.000 0.000 0.269 40 R C -2.292 174.027 176.300 0.031 0.000 1.076 40 R CA -1.649 54.457 56.100 0.009 0.000 1.160 40 R CB -0.051 30.276 30.300 0.044 0.000 1.054 40 R HN 0.470 nan 8.270 nan 0.000 0.507 41 P HA -0.073 nan 4.420 nan 0.000 0.256 41 P C 0.417 177.750 177.300 0.055 0.000 1.173 41 P CA 1.186 64.318 63.100 0.053 0.000 0.768 41 P CB 0.176 31.918 31.700 0.070 0.000 0.758 42 G N 2.079 110.913 108.800 0.056 0.000 2.166 42 G HA2 -0.276 3.684 3.960 0.000 0.000 0.260 42 G HA3 -0.276 3.684 3.960 0.000 0.000 0.260 42 G C 0.137 175.067 174.900 0.050 0.000 0.986 42 G CA 0.025 45.156 45.100 0.052 0.000 0.683 42 G HN 0.558 nan 8.290 nan 0.000 0.527 43 Q N -1.053 118.780 119.800 0.056 0.000 2.712 43 Q HA 0.650 4.990 4.340 0.000 0.000 0.267 43 Q C 1.064 177.105 176.000 0.069 0.000 1.062 43 Q CA -0.632 55.206 55.803 0.059 0.000 0.888 43 Q CB 1.118 29.893 28.738 0.062 0.000 1.374 43 Q HN 0.339 nan 8.270 nan 0.000 0.498 44 G N -0.111 108.734 108.800 0.074 0.000 2.508 44 G HA2 0.475 4.435 3.960 0.000 0.000 0.278 44 G HA3 0.475 4.435 3.960 0.000 0.000 0.278 44 G C -0.645 174.327 174.900 0.120 0.000 1.389 44 G CA -0.649 44.501 45.100 0.083 0.000 1.050 44 G HN 0.331 nan 8.290 nan 0.000 0.522 45 L N -0.279 121.025 121.223 0.135 0.000 2.325 45 L HA 0.495 4.835 4.340 0.000 0.000 0.279 45 L C 0.042 177.046 176.870 0.224 0.000 1.054 45 L CA -0.300 54.659 54.840 0.198 0.000 0.804 45 L CB 1.483 43.666 42.059 0.207 0.000 1.200 45 L HN 0.454 nan 8.230 nan 0.000 0.436 46 E N 1.195 121.558 120.200 0.272 0.000 2.256 46 E HA 0.171 4.521 4.350 0.000 0.000 0.268 46 E C -1.740 175.076 176.600 0.360 0.000 0.877 46 E CA -0.726 55.869 56.400 0.324 0.000 0.757 46 E CB 2.470 32.387 29.700 0.362 0.000 1.183 46 E HN 0.424 nan 8.360 nan 0.000 0.418 47 W N 5.035 126.472 121.300 0.228 0.000 2.287 47 W HA 0.294 4.954 4.660 0.000 0.000 0.313 47 W C -0.167 176.455 176.519 0.171 0.000 1.267 47 W CA -0.090 57.386 57.345 0.219 0.000 1.201 47 W CB 0.439 30.030 29.460 0.218 0.000 1.196 47 W HN 0.631 nan 8.180 nan 0.000 0.536 48 I N 4.313 124.459 120.570 -0.706 0.000 2.729 48 I HA 0.408 4.578 4.170 0.000 0.000 0.256 48 I C 1.358 176.770 176.117 -1.175 0.000 1.115 48 I CA 0.796 61.575 61.300 -0.868 0.000 1.446 48 I CB -0.291 37.255 38.000 -0.757 0.000 1.176 48 I HN 0.576 nan 8.210 nan 0.000 0.446 49 G N -0.223 107.608 108.800 -1.615 0.000 2.313 49 G HA2 0.225 4.185 3.960 0.000 0.000 0.296 49 G HA3 0.225 4.185 3.960 0.000 0.000 0.296 49 G C -2.273 172.399 174.900 -0.380 0.000 1.356 49 G CA -0.662 43.598 45.100 -1.399 0.000 0.833 49 G HN 0.213 nan 8.290 nan 0.000 0.552 50 W N -0.535 120.662 121.300 -0.172 0.000 3.029 50 W HA 0.862 5.522 4.660 0.000 0.000 0.339 50 W C -1.293 175.148 176.519 -0.130 0.000 1.198 50 W CA -1.217 56.025 57.345 -0.172 0.000 1.148 50 W CB 1.387 30.600 29.460 -0.411 0.000 1.451 50 W HN 0.798 nan 8.180 nan 0.000 0.564 51 I N -0.086 120.761 120.570 0.461 0.000 3.631 51 I HA 0.389 4.559 4.170 0.000 0.000 0.294 51 I C -0.541 175.732 176.117 0.259 0.000 1.154 51 I CA -1.352 60.141 61.300 0.322 0.000 1.092 51 I CB 1.870 39.911 38.000 0.068 0.000 1.367 51 I HN 0.514 nan 8.210 nan 0.000 0.470 52 H N 1.384 120.350 119.070 -0.173 0.000 2.855 52 H HA 0.592 5.148 4.556 0.000 0.000 0.238 52 H C -0.415 174.890 175.328 -0.039 0.000 1.847 52 H CA -0.061 55.908 56.048 -0.132 0.000 1.368 52 H CB -0.270 29.353 29.762 -0.233 0.000 1.758 52 H HN 0.610 nan 8.280 nan 0.000 0.546 53 G N -0.282 108.529 108.800 0.017 0.000 2.020 53 G HA2 0.065 4.025 3.960 0.000 0.000 0.304 53 G HA3 0.065 4.025 3.960 0.000 0.000 0.304 53 G C 0.531 175.458 174.900 0.044 0.000 1.500 53 G CA -0.712 44.418 45.100 0.049 0.000 1.120 53 G HN 0.254 nan 8.290 nan 0.000 0.555 54 S N 0.710 116.441 115.700 0.052 0.000 2.461 54 S HA -0.120 4.350 4.470 0.000 0.000 0.249 54 S C 1.018 175.649 174.600 0.051 0.000 1.012 54 S CA 1.768 60.001 58.200 0.056 0.000 0.982 54 S CB 0.098 63.333 63.200 0.058 0.000 0.764 54 S HN 0.661 nan 8.310 nan 0.000 0.506 55 D N 0.169 120.601 120.400 0.052 0.000 3.100 55 D HA 0.110 4.750 4.640 0.000 0.000 0.350 55 D C -0.752 175.585 176.300 0.062 0.000 1.310 55 D CA -0.110 53.923 54.000 0.055 0.000 0.741 55 D CB -0.430 40.403 40.800 0.055 0.000 1.248 55 D HN 0.305 nan 8.370 nan 0.000 0.527 56 N N 1.265 120.011 118.700 0.077 0.000 2.886 56 N HA 0.116 4.856 4.740 0.000 0.000 0.285 56 N C -0.599 174.992 175.510 0.135 0.000 1.706 56 N CA -0.194 52.942 53.050 0.144 0.000 0.904 56 N CB 0.613 39.205 38.487 0.175 0.000 1.224 56 N HN 0.084 nan 8.380 nan 0.000 0.488 57 T N -1.690 112.805 114.554 -0.097 0.000 2.926 57 T HA 0.560 4.910 4.350 0.000 0.000 0.289 57 T C -0.575 173.628 174.700 -0.829 0.000 1.054 57 T CA -0.662 61.153 62.100 -0.476 0.000 1.015 57 T CB 2.463 71.107 68.868 -0.374 0.000 1.167 57 T HN 0.225 nan 8.240 nan 0.000 0.526 58 E N -0.396 119.030 120.200 -1.289 0.000 2.321 58 E HA 0.557 4.907 4.350 0.000 0.000 0.278 58 E C -2.201 173.965 176.600 -0.722 0.000 0.902 58 E CA -0.648 55.201 56.400 -0.918 0.000 0.758 58 E CB 1.478 30.366 29.700 -1.352 0.000 1.213 58 E HN 0.717 nan 8.360 nan 0.000 0.426 59 Y N 1.615 121.798 120.300 -0.196 0.000 2.570 59 Y HA 0.425 4.975 4.550 0.000 0.000 0.345 59 Y C 0.263 176.185 175.900 0.038 0.000 1.014 59 Y CA -1.221 56.756 58.100 -0.206 0.000 1.063 59 Y CB 1.567 39.950 38.460 -0.129 0.000 1.272 59 Y HN 0.491 nan 8.280 nan 0.000 0.477 60 N N 1.982 120.782 118.700 0.166 0.000 2.470 60 N HA -0.021 4.719 4.740 0.000 0.000 0.268 60 N C 0.734 176.423 175.510 0.298 0.000 1.136 60 N CA 0.257 53.554 53.050 0.413 0.000 0.961 60 N CB 0.908 39.694 38.487 0.498 0.000 1.067 60 N HN 0.709 nan 8.380 nan 0.000 0.468 61 E N 3.543 123.878 120.200 0.224 0.000 2.136 61 E HA -0.300 4.050 4.350 0.000 0.000 0.202 61 E C 1.215 177.833 176.600 0.031 0.000 1.019 61 E CA 1.360 57.825 56.400 0.110 0.000 0.819 61 E CB -0.106 29.644 29.700 0.083 0.000 0.739 61 E HN 0.732 nan 8.360 nan 0.000 0.458 62 K N -0.107 120.288 120.400 -0.009 0.000 2.160 62 K HA -0.151 4.169 4.320 0.000 0.000 0.206 62 K C 1.484 177.860 176.600 -0.372 0.000 1.047 62 K CA 1.174 57.328 56.287 -0.221 0.000 0.930 62 K CB -0.123 32.173 32.500 -0.340 0.000 0.720 62 K HN 0.036 nan 8.250 nan 0.000 0.450 63 F N 1.095 121.050 119.950 0.008 0.000 2.727 63 F HA 0.217 4.744 4.527 0.000 0.000 0.302 63 F C 0.228 175.949 175.800 -0.131 0.000 1.097 63 F CA -0.156 57.828 58.000 -0.026 0.000 1.330 63 F CB 0.367 39.372 39.000 0.009 0.000 1.084 63 F HN -0.270 nan 8.300 nan 0.000 0.578 64 K N 1.700 122.063 120.400 -0.062 0.000 2.326 64 K HA 0.056 4.376 4.320 0.000 0.000 0.275 64 K C 0.672 177.165 176.600 -0.179 0.000 1.018 64 K CA 0.811 56.931 56.287 -0.279 0.000 0.962 64 K CB 0.369 32.732 32.500 -0.228 0.000 0.953 64 K HN 0.250 nan 8.250 nan 0.000 0.475 65 D N 0.982 121.261 120.400 -0.203 0.000 2.839 65 D HA -0.178 4.462 4.640 0.000 0.000 0.194 65 D C 0.392 176.642 176.300 -0.083 0.000 0.988 65 D CA 1.489 55.413 54.000 -0.127 0.000 1.009 65 D CB -0.706 40.034 40.800 -0.099 0.000 1.067 65 D HN 0.580 nan 8.370 nan 0.000 0.444 66 K N 0.826 121.191 120.400 -0.059 0.000 2.585 66 K HA 0.568 4.888 4.320 0.000 0.000 0.198 66 K C 0.120 176.712 176.600 -0.012 0.000 1.403 66 K CA 1.237 57.528 56.287 0.007 0.000 1.021 66 K CB 0.690 33.261 32.500 0.119 0.000 1.558 66 K HN 0.393 nan 8.250 nan 0.000 0.524 67 A N 0.324 123.138 122.820 -0.010 0.000 2.350 67 A HA 0.714 5.034 4.320 0.000 0.000 0.324 67 A C -1.116 176.439 177.584 -0.048 0.000 1.118 67 A CA -0.484 51.519 52.037 -0.055 0.000 0.783 67 A CB 1.466 20.441 19.000 -0.042 0.000 1.236 67 A HN 0.137 nan 8.150 nan 0.000 0.457 68 T N 3.032 117.556 114.554 -0.050 0.000 2.847 68 T HA 0.492 4.842 4.350 0.000 0.000 0.291 68 T C -0.559 174.144 174.700 0.004 0.000 0.998 68 T CA -0.160 61.954 62.100 0.023 0.000 0.967 68 T CB 0.405 69.244 68.868 -0.048 0.000 0.954 68 T HN 0.475 nan 8.240 nan 0.000 0.441 69 L N 4.064 125.343 121.223 0.094 0.000 2.289 69 L HA 0.734 5.074 4.340 0.000 0.000 0.285 69 L C 0.783 177.675 176.870 0.037 0.000 1.049 69 L CA -0.706 54.106 54.840 -0.047 0.000 0.804 69 L CB 1.216 43.182 42.059 -0.156 0.000 1.195 69 L HN 0.722 nan 8.230 nan 0.000 0.428 70 T N -0.213 114.395 114.554 0.090 0.000 2.865 70 T HA 0.894 5.244 4.350 0.000 0.000 0.294 70 T C -0.796 174.039 174.700 0.225 0.000 1.119 70 T CA -0.832 61.352 62.100 0.140 0.000 1.007 70 T CB 2.393 71.337 68.868 0.128 0.000 1.225 70 T HN 0.736 nan 8.240 nan 0.000 0.515 71 A N 0.601 123.543 122.820 0.204 0.000 2.515 71 A HA 0.717 5.037 4.320 0.000 0.000 0.298 71 A C -1.587 176.152 177.584 0.258 0.000 1.059 71 A CA -0.689 51.481 52.037 0.223 0.000 0.698 71 A CB 1.862 20.898 19.000 0.061 0.000 1.289 71 A HN 0.883 nan 8.150 nan 0.000 0.404 72 D N 2.205 122.780 120.400 0.291 0.000 2.446 72 D HA 0.262 4.902 4.640 0.000 0.000 0.251 72 D C 1.246 177.680 176.300 0.223 0.000 1.137 72 D CA 0.408 54.553 54.000 0.243 0.000 0.890 72 D CB 1.269 42.238 40.800 0.282 0.000 1.071 72 D HN 0.569 nan 8.370 nan 0.000 0.528 73 T N -0.125 114.575 114.554 0.244 0.000 2.881 73 T HA -0.121 4.229 4.350 0.000 0.000 0.270 73 T C 1.693 176.474 174.700 0.135 0.000 1.068 73 T CA 0.794 63.055 62.100 0.269 0.000 1.131 73 T CB 0.001 69.001 68.868 0.219 0.000 0.871 73 T HN 0.144 nan 8.240 nan 0.000 0.479 74 S N 1.706 117.460 115.700 0.090 0.000 2.474 74 S HA 0.003 4.473 4.470 0.000 0.000 0.235 74 S C 2.015 176.618 174.600 0.006 0.000 0.997 74 S CA 1.010 59.237 58.200 0.045 0.000 0.949 74 S CB -0.261 62.966 63.200 0.045 0.000 0.766 74 S HN 0.875 nan 8.310 nan 0.000 0.517 75 S N -0.098 115.591 115.700 -0.019 0.000 2.787 75 S HA 0.208 4.678 4.470 0.000 0.000 0.255 75 S C 0.577 175.022 174.600 -0.259 0.000 1.051 75 S CA 0.366 58.510 58.200 -0.093 0.000 1.124 75 S CB -0.095 63.077 63.200 -0.047 0.000 1.104 75 S HN 0.701 nan 8.310 nan 0.000 0.623 76 S N -0.002 115.506 115.700 -0.321 0.000 3.631 76 S HA -0.150 4.320 4.470 0.000 0.000 0.366 76 S C -0.069 173.672 174.600 -1.432 0.000 0.993 76 S CA 0.770 58.344 58.200 -1.043 0.000 1.167 76 S CB -2.862 59.790 63.200 -0.914 0.000 0.909 76 S HN 0.664 nan 8.310 nan 0.000 0.478 77 T N 1.508 115.663 114.554 -0.664 0.000 2.841 77 T HA 0.781 5.131 4.350 0.000 0.000 0.283 77 T C 0.129 174.683 174.700 -0.243 0.000 1.000 77 T CA 0.058 61.862 62.100 -0.495 0.000 0.977 77 T CB 1.797 70.376 68.868 -0.481 0.000 0.979 77 T HN 1.128 nan 8.240 nan 0.000 0.446 78 A N 3.010 125.761 122.820 -0.114 0.000 2.312 78 A HA 0.829 5.150 4.320 0.000 0.000 0.326 78 A C -1.442 176.131 177.584 -0.018 0.000 1.172 78 A CA -0.587 51.526 52.037 0.126 0.000 0.821 78 A CB 0.538 19.753 19.000 0.359 0.000 1.166 78 A HN 0.835 nan 8.150 nan 0.000 0.493 79 Y N 0.208 120.667 120.300 0.265 0.000 2.536 79 Y HA 0.668 5.218 4.550 0.000 0.000 0.347 79 Y C -0.006 175.733 175.900 -0.269 0.000 1.000 79 Y CA -0.671 57.462 58.100 0.054 0.000 1.051 79 Y CB 2.495 40.950 38.460 -0.008 0.000 1.259 79 Y HN 0.678 nan 8.280 nan 0.000 0.468 80 M N 3.257 122.616 119.600 -0.401 0.000 2.124 80 M HA 0.340 4.820 4.480 0.000 0.000 0.280 80 M C -1.582 174.460 176.300 -0.430 0.000 0.954 80 M CA -0.349 54.518 55.300 -0.722 0.000 0.958 80 M CB 1.430 33.088 32.600 -1.571 0.000 1.611 80 M HN 0.818 nan 8.290 nan 0.000 0.449 81 Q N 4.213 123.844 119.800 -0.281 0.000 2.205 81 Q HA 0.874 5.214 4.340 0.000 0.000 0.249 81 Q C -1.822 174.052 176.000 -0.210 0.000 0.948 81 Q CA -0.627 55.052 55.803 -0.208 0.000 0.895 81 Q CB 1.547 30.200 28.738 -0.142 0.000 1.249 81 Q HN 0.852 nan 8.270 nan 0.000 0.458 82 L N 1.024 122.251 121.223 0.006 0.000 2.731 82 L HA 0.400 4.740 4.340 0.000 0.000 0.256 82 L C -0.854 176.035 176.870 0.032 0.000 0.947 82 L CA -0.767 54.090 54.840 0.027 0.000 0.914 82 L CB 2.322 44.402 42.059 0.034 0.000 1.470 82 L HN 0.867 nan 8.230 nan 0.000 0.421 83 T N -3.508 111.073 114.554 0.045 0.000 2.864 83 T HA 0.335 4.685 4.350 0.000 0.000 0.289 83 T C 0.925 175.660 174.700 0.058 0.000 1.082 83 T CA 0.028 62.152 62.100 0.039 0.000 1.009 83 T CB 1.683 70.567 68.868 0.028 0.000 1.234 83 T HN 0.671 nan 8.240 nan 0.000 0.526 84 S N -0.569 115.160 115.700 0.049 0.000 2.440 84 S HA -0.166 4.304 4.470 0.000 0.000 0.238 84 S C 1.565 176.209 174.600 0.072 0.000 1.010 84 S CA 1.400 59.636 58.200 0.060 0.000 0.972 84 S CB -0.807 62.418 63.200 0.041 0.000 0.774 84 S HN 0.839 nan 8.310 nan 0.000 0.501 85 E N 1.002 121.242 120.200 0.066 0.000 2.409 85 E HA -0.126 4.224 4.350 0.000 0.000 0.198 85 E C 0.553 177.222 176.600 0.116 0.000 1.024 85 E CA 0.951 57.395 56.400 0.074 0.000 0.861 85 E CB -0.058 29.674 29.700 0.053 0.000 0.788 85 E HN 0.557 nan 8.360 nan 0.000 0.521 86 D N 0.069 120.551 120.400 0.137 0.000 2.339 86 D HA 0.023 4.663 4.640 0.000 0.000 0.217 86 D C -0.140 176.299 176.300 0.232 0.000 1.050 86 D CA 0.192 54.322 54.000 0.216 0.000 0.856 86 D CB 0.424 41.338 40.800 0.191 0.000 0.922 86 D HN -0.065 nan 8.370 nan 0.000 0.518 87 S N 0.756 116.549 115.700 0.155 0.000 2.488 87 S HA 0.500 4.970 4.470 0.000 0.000 0.278 87 S C 0.312 174.955 174.600 0.070 0.000 1.259 87 S CA -0.308 57.975 58.200 0.138 0.000 1.061 87 S CB 1.202 64.477 63.200 0.125 0.000 0.910 87 S HN 0.356 nan 8.310 nan 0.000 0.491 88 A N 3.128 125.957 122.820 0.015 0.000 2.456 88 A HA 0.607 4.927 4.320 0.000 0.000 0.294 88 A C -1.480 175.946 177.584 -0.262 0.000 1.057 88 A CA -0.695 51.235 52.037 -0.179 0.000 0.623 88 A CB 0.507 19.276 19.000 -0.385 0.000 1.338 88 A HN 0.524 nan 8.150 nan 0.000 0.464 89 V N 0.649 120.349 119.914 -0.358 0.000 2.472 89 V HA 0.549 4.669 4.120 0.000 0.000 0.290 89 V C -1.284 174.435 176.094 -0.625 0.000 1.037 89 V CA -0.132 61.940 62.300 -0.381 0.000 0.908 89 V CB 1.049 32.633 31.823 -0.398 0.000 0.985 89 V HN 0.666 nan 8.190 nan 0.000 0.454 90 Y N 4.187 124.317 120.300 -0.283 0.000 2.341 90 Y HA 0.660 5.210 4.550 0.000 0.000 0.338 90 Y C -0.325 175.481 175.900 -0.157 0.000 0.965 90 Y CA -0.554 57.478 58.100 -0.114 0.000 1.108 90 Y CB 1.528 40.026 38.460 0.064 0.000 1.180 90 Y HN 0.489 nan 8.280 nan 0.000 0.458 91 F N 2.135 122.311 119.950 0.377 0.000 2.507 91 F HA 0.657 5.184 4.527 0.000 0.000 0.327 91 F C 0.103 175.924 175.800 0.035 0.000 1.068 91 F CA -1.275 56.889 58.000 0.273 0.000 0.965 91 F CB 1.205 40.470 39.000 0.443 0.000 1.192 91 F HN 0.513 nan 8.300 nan 0.000 0.476 92 c N 0.788 119.347 118.600 -0.068 0.000 2.529 92 c HA 1.021 5.591 4.570 0.000 0.000 0.329 92 c C -0.380 173.414 174.090 -0.494 0.000 1.194 92 c CA -0.850 55.070 56.329 -0.682 0.000 1.779 92 c CB 0.591 42.394 42.510 -1.178 0.000 2.322 92 c HN 1.138 nan 8.230 nan 0.000 0.500 93 A N 1.984 124.402 122.820 -0.670 0.000 2.594 93 A HA 0.840 5.160 4.320 0.000 0.000 0.295 93 A C -0.877 176.395 177.584 -0.520 0.000 1.071 93 A CA -0.641 50.931 52.037 -0.774 0.000 0.685 93 A CB 1.243 19.317 19.000 -1.543 0.000 1.285 93 A HN 1.094 nan 8.150 nan 0.000 0.405 94 R N 1.006 121.296 120.500 -0.351 0.000 2.428 94 R HA 0.337 4.677 4.340 0.000 0.000 0.294 94 R C -1.378 174.897 176.300 -0.041 0.000 1.000 94 R CA -0.445 55.563 56.100 -0.154 0.000 0.960 94 R CB 0.705 30.865 30.300 -0.233 0.000 1.076 94 R HN 0.712 nan 8.270 nan 0.000 0.475 95 W N 5.419 126.680 121.300 -0.066 0.000 2.360 95 W HA 0.339 4.999 4.660 0.000 0.000 0.344 95 W C 0.075 176.586 176.519 -0.014 0.000 1.025 95 W CA -0.921 56.417 57.345 -0.010 0.000 1.480 95 W CB 0.373 29.886 29.460 0.087 0.000 1.350 95 W HN 0.832 nan 8.180 nan 0.000 0.382 96 G N 6.646 115.508 108.800 0.103 0.000 2.647 96 G HA2 0.049 4.009 3.960 0.000 0.000 0.271 96 G HA3 0.049 4.009 3.960 0.000 0.000 0.271 96 G C -1.397 173.372 174.900 -0.219 0.000 1.300 96 G CA -0.575 44.474 45.100 -0.084 0.000 0.997 96 G HN 0.337 nan 8.290 nan 0.000 0.533 97 P HA -0.096 nan 4.420 nan 0.000 0.219 97 P C 0.650 177.594 177.300 -0.592 0.000 1.150 97 P CA 1.315 64.186 63.100 -0.382 0.000 0.814 97 P CB 0.005 31.596 31.700 -0.181 0.000 0.787 98 H N -2.675 116.256 119.070 -0.233 0.000 2.543 98 H HA 0.125 4.681 4.556 0.000 0.000 0.269 98 H C -0.307 175.076 175.328 0.092 0.000 1.005 98 H CA -0.299 55.731 56.048 -0.030 0.000 1.146 98 H CB -1.397 28.376 29.762 0.018 0.000 1.353 98 H HN 0.119 nan 8.280 nan 0.000 0.595 99 W N -0.058 121.213 121.300 -0.048 0.000 3.957 99 W HA -0.201 4.459 4.660 0.000 0.000 0.440 99 W C -1.245 175.386 176.519 0.187 0.000 1.792 99 W CA -0.449 56.745 57.345 -0.253 0.000 0.635 99 W CB -2.400 26.843 29.460 -0.363 0.000 2.887 99 W HN 0.040 nan 8.180 nan 0.000 0.739 100 F N 3.559 123.624 119.950 0.191 0.000 2.451 100 F HA 0.136 4.663 4.527 0.000 0.000 0.356 100 F C 1.752 177.668 175.800 0.193 0.000 1.178 100 F CA -1.168 56.864 58.000 0.054 0.000 1.210 100 F CB -0.012 38.926 39.000 -0.103 0.000 1.504 100 F HN 0.290 nan 8.300 nan 0.000 0.598 101 D N 0.584 121.129 120.400 0.242 0.000 2.249 101 D HA -0.052 4.588 4.640 0.000 0.000 0.205 101 D C 0.353 176.741 176.300 0.146 0.000 0.962 101 D CA 0.762 54.852 54.000 0.152 0.000 0.860 101 D CB 0.582 41.391 40.800 0.015 0.000 0.955 101 D HN 0.240 nan 8.370 nan 0.000 0.505 102 V N 0.193 120.154 119.914 0.079 0.000 2.638 102 V HA 0.520 4.640 4.120 0.000 0.000 0.306 102 V C -1.900 174.265 176.094 0.119 0.000 1.052 102 V CA -0.834 61.524 62.300 0.098 0.000 0.885 102 V CB 1.813 33.593 31.823 -0.073 0.000 0.999 102 V HN 0.067 nan 8.190 nan 0.000 0.424 103 W N 3.478 124.756 121.300 -0.036 0.000 2.706 103 W HA 0.796 5.456 4.660 0.000 0.000 0.346 103 W C 0.664 177.191 176.519 0.013 0.000 1.071 103 W CA -0.327 57.006 57.345 -0.020 0.000 1.206 103 W CB 1.831 31.257 29.460 -0.057 0.000 1.413 103 W HN 0.856 nan 8.180 nan 0.000 0.542 104 G N 1.192 110.157 108.800 0.275 0.000 2.599 104 G HA2 0.234 4.194 3.960 0.000 0.000 0.264 104 G HA3 0.234 4.194 3.960 0.000 0.000 0.264 104 G C 0.572 175.686 174.900 0.357 0.000 1.200 104 G CA -0.429 44.807 45.100 0.227 0.000 0.896 104 G HN 0.501 nan 8.290 nan 0.000 0.536 105 Q N -0.170 119.793 119.800 0.271 0.000 2.435 105 Q HA 0.199 4.539 4.340 0.000 0.000 0.207 105 Q C 0.979 177.214 176.000 0.391 0.000 0.956 105 Q CA 0.754 56.729 55.803 0.288 0.000 0.917 105 Q CB -0.344 28.493 28.738 0.164 0.000 0.997 105 Q HN 1.698 nan 8.270 nan 0.000 0.497 106 G N 0.439 109.439 108.800 0.333 0.000 2.788 106 G HA2 -0.117 3.843 3.960 0.000 0.000 0.686 106 G HA3 -0.117 3.843 3.960 0.000 0.000 0.686 106 G C -0.935 173.951 174.900 -0.023 0.000 1.147 106 G CA -0.326 44.752 45.100 -0.037 0.000 0.755 106 G HN 0.129 nan 8.290 nan 0.000 0.634 107 T N 2.317 116.852 114.554 -0.032 0.000 2.786 107 T HA 0.654 5.004 4.350 0.000 0.000 0.283 107 T C 0.436 175.166 174.700 0.051 0.000 0.992 107 T CA -0.117 62.016 62.100 0.055 0.000 0.954 107 T CB 1.471 70.421 68.868 0.136 0.000 0.934 107 T HN 0.754 nan 8.240 nan 0.000 0.440 108 T N 3.217 117.788 114.554 0.029 0.000 2.817 108 T HA 0.470 4.820 4.350 0.000 0.000 0.293 108 T C -0.060 174.693 174.700 0.089 0.000 0.964 108 T CA -0.400 61.719 62.100 0.033 0.000 1.085 108 T CB 0.656 69.525 68.868 0.001 0.000 0.921 108 T HN 0.303 nan 8.240 nan 0.000 0.502 109 V N 3.944 123.945 119.914 0.145 0.000 2.487 109 V HA 0.466 4.587 4.120 0.000 0.000 0.298 109 V C 0.064 176.246 176.094 0.146 0.000 1.028 109 V CA -0.761 61.638 62.300 0.165 0.000 0.860 109 V CB 2.083 34.069 31.823 0.271 0.000 0.991 109 V HN 0.964 nan 8.190 nan 0.000 0.427 110 T N 4.249 118.881 114.554 0.129 0.000 2.791 110 T HA 0.471 4.821 4.350 0.000 0.000 0.288 110 T C -0.367 174.443 174.700 0.183 0.000 0.999 110 T CA -0.376 61.822 62.100 0.164 0.000 0.952 110 T CB 1.496 70.465 68.868 0.168 0.000 0.938 110 T HN 0.310 nan 8.240 nan 0.000 0.444 111 V N 3.596 123.611 119.914 0.169 0.000 2.348 111 V HA 0.721 4.841 4.120 0.000 0.000 0.270 111 V C 0.172 176.349 176.094 0.138 0.000 1.037 111 V CA -0.213 62.169 62.300 0.138 0.000 0.872 111 V CB 0.859 32.745 31.823 0.105 0.000 1.002 111 V HN 0.941 nan 8.190 nan 0.000 0.464 112 S N 2.968 118.753 115.700 0.141 0.000 2.552 112 S HA 0.371 4.841 4.470 0.000 0.000 0.272 112 S C 0.510 175.105 174.600 -0.008 0.000 1.150 112 S CA 0.100 58.337 58.200 0.061 0.000 0.849 112 S CB 2.121 65.380 63.200 0.099 0.000 1.113 112 S HN 0.829 nan 8.310 nan 0.000 0.458 113 S N 1.870 117.513 115.700 -0.095 0.000 2.577 113 S HA 0.517 4.987 4.470 0.000 0.000 0.219 113 S C 0.833 175.316 174.600 -0.195 0.000 0.962 113 S CA 0.161 58.304 58.200 -0.096 0.000 0.921 113 S CB -0.109 63.048 63.200 -0.071 0.000 0.789 113 S HN 1.162 nan 8.310 nan 0.000 0.497 114 A N 2.129 124.694 122.820 -0.425 0.000 2.466 114 A HA 0.379 4.699 4.320 0.000 0.000 0.238 114 A C 0.296 177.611 177.584 -0.448 0.000 1.074 114 A CA -0.186 51.452 52.037 -0.664 0.000 0.774 114 A CB 0.180 18.301 19.000 -1.466 0.000 1.015 114 A HN 0.544 nan 8.150 nan 0.000 0.498 115 K N 0.759 121.031 120.400 -0.214 0.000 2.098 115 K HA 0.387 4.707 4.320 0.000 0.000 0.258 115 K C -0.317 176.431 176.600 0.246 0.000 0.973 115 K CA -0.402 55.902 56.287 0.030 0.000 0.898 115 K CB 1.002 33.517 32.500 0.025 0.000 1.057 115 K HN 0.634 nan 8.250 nan 0.000 0.447 116 T N 2.458 117.198 114.554 0.309 0.000 2.829 116 T HA 0.054 4.404 4.350 0.000 0.000 0.293 116 T C -0.311 174.564 174.700 0.291 0.000 0.970 116 T CA 0.359 62.677 62.100 0.363 0.000 1.168 116 T CB 0.021 69.019 68.868 0.217 0.000 0.911 116 T HN 0.454 nan 8.240 nan 0.000 0.535 117 T N 6.815 121.587 114.554 0.363 0.000 2.928 117 T HA 0.456 4.806 4.350 0.000 0.000 0.296 117 T C -2.624 172.222 174.700 0.245 0.000 1.000 117 T CA -1.252 61.000 62.100 0.253 0.000 0.989 117 T CB 2.133 71.123 68.868 0.204 0.000 1.005 117 T HN 0.294 nan 8.240 nan 0.000 0.442 118 P HA 0.340 nan 4.420 nan 0.000 0.277 118 P C -2.737 174.563 177.300 0.001 0.000 1.240 118 P CA -1.720 61.438 63.100 0.097 0.000 0.798 118 P CB 0.052 31.811 31.700 0.099 0.000 0.979 119 P HA 0.141 nan 4.420 nan 0.000 0.276 119 P C -0.507 176.727 177.300 -0.110 0.000 1.244 119 P CA -0.208 62.854 63.100 -0.062 0.000 0.801 119 P CB 0.645 32.226 31.700 -0.199 0.000 1.006 120 S N 0.475 116.091 115.700 -0.141 0.000 2.457 120 S HA 0.346 4.816 4.470 0.000 0.000 0.289 120 S C -0.067 174.184 174.600 -0.580 0.000 1.163 120 S CA -0.559 57.437 58.200 -0.341 0.000 1.078 120 S CB 0.511 63.544 63.200 -0.277 0.000 0.987 120 S HN 0.183 nan 8.310 nan 0.000 0.482 121 V N 5.055 124.611 119.914 -0.597 0.000 2.370 121 V HA 0.425 4.545 4.120 0.000 0.000 0.283 121 V C -1.302 174.487 176.094 -0.507 0.000 1.023 121 V CA -0.655 61.367 62.300 -0.463 0.000 0.857 121 V CB 0.351 32.020 31.823 -0.256 0.000 0.985 121 V HN 0.758 nan 8.190 nan 0.000 0.443 122 Y N 6.162 126.471 120.300 0.015 0.000 2.364 122 Y HA 0.565 5.115 4.550 0.000 0.000 0.340 122 Y C -2.173 173.752 175.900 0.041 0.000 0.975 122 Y CA -3.261 54.857 58.100 0.029 0.000 1.089 122 Y CB 1.882 40.364 38.460 0.036 0.000 1.192 122 Y HN 0.419 nan 8.280 nan 0.000 0.454 123 P HA 0.277 nan 4.420 nan 0.000 0.279 123 P C -1.027 176.366 177.300 0.155 0.000 1.239 123 P CA -0.197 63.002 63.100 0.164 0.000 0.789 123 P CB 1.564 33.354 31.700 0.149 0.000 0.933 124 L N 2.239 123.545 121.223 0.137 0.000 2.318 124 L HA 0.613 4.953 4.340 0.000 0.000 0.277 124 L C 0.330 177.209 176.870 0.016 0.000 1.008 124 L CA -0.798 54.094 54.840 0.086 0.000 0.846 124 L CB 1.571 43.686 42.059 0.093 0.000 1.220 124 L HN 0.360 nan 8.230 nan 0.000 0.423 125 A N 5.219 128.055 122.820 0.027 0.000 2.317 125 A HA 0.900 5.220 4.320 0.000 0.000 0.327 125 A C -2.030 175.567 177.584 0.022 0.000 1.178 125 A CA -0.927 51.113 52.037 0.005 0.000 0.817 125 A CB 0.936 20.031 19.000 0.158 0.000 1.189 125 A HN 0.570 nan 8.150 nan 0.000 0.489 126 P HA 0.595 nan 4.420 nan 0.000 0.310 126 P C 0.660 178.015 177.300 0.092 0.000 1.384 126 P CA 1.095 64.210 63.100 0.025 0.000 0.858 126 P CB 0.662 32.326 31.700 -0.060 0.000 2.156 127 G N -2.124 106.730 108.800 0.089 0.000 3.069 127 G HA2 0.024 3.984 3.960 0.000 0.000 0.170 127 G HA3 0.024 3.984 3.960 0.000 0.000 0.170 127 G C 0.778 175.735 174.900 0.095 0.000 1.494 127 G CA 0.648 45.808 45.100 0.101 0.000 0.737 127 G HN 0.618 nan 8.290 nan 0.000 0.992 128 N N -1.142 117.605 118.700 0.078 0.000 3.192 128 N HA 0.012 4.752 4.740 0.000 0.000 0.293 128 N C 1.476 177.019 175.510 0.054 0.000 1.008 128 N CA 0.838 53.925 53.050 0.063 0.000 1.375 128 N CB 0.207 38.718 38.487 0.039 0.000 1.032 128 N HN 0.086 nan 8.380 nan 0.000 1.227 129 S N -0.337 115.385 115.700 0.035 0.000 2.591 129 S HA 0.408 4.878 4.470 0.000 0.000 0.235 129 S C 0.218 174.831 174.600 0.023 0.000 1.074 129 S CA -0.020 58.197 58.200 0.028 0.000 0.925 129 S CB 0.241 63.451 63.200 0.017 0.000 0.818 129 S HN 0.237 nan 8.310 nan 0.000 0.535 130 M N 2.568 122.173 119.600 0.009 0.000 2.294 130 M HA 0.526 5.006 4.480 0.000 0.000 0.335 130 M C -1.130 175.164 176.300 -0.011 0.000 1.079 130 M CA -0.549 54.746 55.300 -0.008 0.000 0.982 130 M CB 1.487 34.073 32.600 -0.023 0.000 1.651 130 M HN 0.163 nan 8.290 nan 0.000 0.437 131 V N 4.178 124.082 119.914 -0.018 0.000 2.667 131 V HA 0.681 4.801 4.120 0.000 0.000 0.308 131 V C -0.497 175.515 176.094 -0.137 0.000 1.048 131 V CA -0.089 62.189 62.300 -0.037 0.000 0.928 131 V CB 2.235 34.086 31.823 0.047 0.000 1.004 131 V HN 0.923 nan 8.190 nan 0.000 0.444 132 T N 7.854 122.316 114.554 -0.154 0.000 2.779 132 T HA 0.638 4.988 4.350 0.000 0.000 0.280 132 T C -0.472 174.062 174.700 -0.277 0.000 0.987 132 T CA -0.191 61.786 62.100 -0.205 0.000 0.966 132 T CB 0.936 69.734 68.868 -0.115 0.000 0.933 132 T HN 0.548 nan 8.240 nan 0.000 0.442 133 L N 1.675 122.665 121.223 -0.388 0.000 2.286 133 L HA 0.960 5.300 4.340 0.000 0.000 0.265 133 L C 0.622 177.349 176.870 -0.239 0.000 1.012 133 L CA -1.037 53.561 54.840 -0.404 0.000 0.818 133 L CB 2.087 43.766 42.059 -0.633 0.000 1.337 133 L HN 0.783 nan 8.230 nan 0.000 0.438 134 G N -0.958 107.836 108.800 -0.010 0.000 2.708 134 G HA2 0.555 4.515 3.960 0.000 0.000 0.289 134 G HA3 0.555 4.515 3.960 0.000 0.000 0.289 134 G C -2.222 172.930 174.900 0.421 0.000 1.416 134 G CA -0.404 44.831 45.100 0.226 0.000 0.829 134 G HN 0.636 nan 8.290 nan 0.000 0.480 135 c N 0.629 119.466 118.600 0.395 0.000 2.516 135 c HA 0.685 5.255 4.570 0.000 0.000 0.338 135 c C -1.044 173.144 174.090 0.163 0.000 1.132 135 c CA -0.744 55.710 56.329 0.208 0.000 1.310 135 c CB 0.086 42.595 42.510 -0.002 0.000 1.898 135 c HN 0.816 nan 8.230 nan 0.000 0.452 136 L N 7.122 128.434 121.223 0.149 0.000 2.272 136 L HA 0.742 5.082 4.340 0.000 0.000 0.289 136 L C -0.626 176.297 176.870 0.087 0.000 1.032 136 L CA 0.137 55.074 54.840 0.161 0.000 0.810 136 L CB 1.559 43.758 42.059 0.233 0.000 1.205 136 L HN 0.527 nan 8.230 nan 0.000 0.422 137 V N 5.877 125.843 119.914 0.087 0.000 2.275 137 V HA 0.443 4.563 4.120 0.000 0.000 0.272 137 V C -0.020 176.180 176.094 0.176 0.000 1.028 137 V CA -0.672 61.649 62.300 0.036 0.000 0.810 137 V CB 0.759 32.568 31.823 -0.023 0.000 1.043 137 V HN 0.759 nan 8.190 nan 0.000 0.453 138 K N 2.983 123.461 120.400 0.130 0.000 2.203 138 K HA 0.650 4.970 4.320 0.000 0.000 0.251 138 K C 0.759 177.459 176.600 0.167 0.000 0.944 138 K CA 0.107 56.501 56.287 0.180 0.000 0.829 138 K CB 1.723 34.346 32.500 0.205 0.000 1.125 138 K HN 0.880 nan 8.250 nan 0.000 0.430 139 G N 3.243 112.118 108.800 0.125 0.000 2.314 139 G HA2 -0.276 3.685 3.960 0.000 0.000 0.292 139 G HA3 -0.276 3.685 3.960 0.000 0.000 0.292 139 G C -0.731 174.243 174.900 0.124 0.000 1.059 139 G CA 1.020 46.167 45.100 0.079 0.000 0.982 139 G HN 0.654 nan 8.290 nan 0.000 0.505 140 Y N -2.108 118.227 120.300 0.059 0.000 2.587 140 Y HA 0.889 5.439 4.550 0.000 0.000 0.337 140 Y C -0.448 175.611 175.900 0.266 0.000 1.065 140 Y CA -2.959 55.146 58.100 0.008 0.000 1.126 140 Y CB 1.579 39.846 38.460 -0.322 0.000 1.279 140 Y HN 0.521 nan 8.280 nan 0.000 0.489 141 F N 3.114 123.228 119.950 0.273 0.000 2.654 141 F HA 0.611 5.138 4.527 0.000 0.000 0.314 141 F C -3.149 172.921 175.800 0.450 0.000 1.116 141 F CA -1.918 56.289 58.000 0.346 0.000 1.017 141 F CB 2.274 41.390 39.000 0.193 0.000 1.285 141 F HN 0.471 nan 8.300 nan 0.000 0.448 142 P HA 0.286 nan 4.420 nan 0.000 0.314 142 P C -1.030 176.200 177.300 -0.117 0.000 1.306 142 P CA -0.300 62.252 63.100 -0.914 0.000 0.782 142 P CB 1.437 32.447 31.700 -1.150 0.000 1.337 143 E N 0.165 120.152 120.200 -0.355 0.000 2.392 143 E HA 0.249 4.599 4.350 0.000 0.000 0.259 143 E C -1.717 174.821 176.600 -0.103 0.000 1.108 143 E CA -0.830 55.439 56.400 -0.219 0.000 0.916 143 E CB -0.043 29.384 29.700 -0.454 0.000 0.989 143 E HN 0.450 nan 8.360 nan 0.000 0.432 144 P HA 0.391 nan 4.420 nan 0.000 0.310 144 P C -1.023 176.277 177.300 0.000 0.000 1.292 144 P CA -0.563 62.525 63.100 -0.019 0.000 0.861 144 P CB 1.380 33.051 31.700 -0.048 0.000 1.337 145 V N -4.661 115.195 119.914 -0.096 0.000 3.001 145 V HA 0.794 4.914 4.120 0.000 0.000 0.314 145 V C -0.618 175.404 176.094 -0.119 0.000 1.099 145 V CA -0.558 61.638 62.300 -0.173 0.000 0.989 145 V CB 1.443 32.989 31.823 -0.461 0.000 1.040 145 V HN 0.503 nan 8.190 nan 0.000 0.434 146 T N 2.178 116.664 114.554 -0.114 0.000 2.812 146 T HA 0.692 5.042 4.350 0.000 0.000 0.282 146 T C -0.630 173.998 174.700 -0.120 0.000 0.990 146 T CA -0.331 61.715 62.100 -0.090 0.000 0.960 146 T CB 1.427 70.252 68.868 -0.071 0.000 0.948 146 T HN 0.753 nan 8.240 nan 0.000 0.438 147 V N 4.125 123.972 119.914 -0.111 0.000 2.495 147 V HA 0.775 4.895 4.120 0.000 0.000 0.298 147 V C 0.338 176.337 176.094 -0.158 0.000 1.031 147 V CA -0.802 61.393 62.300 -0.174 0.000 0.871 147 V CB 1.764 33.491 31.823 -0.159 0.000 0.988 147 V HN 1.094 nan 8.190 nan 0.000 0.432 148 T N 0.075 114.480 114.554 -0.249 0.000 2.901 148 T HA 0.729 5.079 4.350 0.000 0.000 0.293 148 T C -1.476 173.035 174.700 -0.315 0.000 1.084 148 T CA -0.739 61.272 62.100 -0.149 0.000 1.008 148 T CB 1.870 70.696 68.868 -0.070 0.000 1.170 148 T HN 0.458 nan 8.240 nan 0.000 0.509 149 W N 0.819 122.106 121.300 -0.023 0.000 2.600 149 W HA 0.554 5.214 4.660 0.000 0.000 0.325 149 W C -0.034 176.479 176.519 -0.011 0.000 1.034 149 W CA -0.342 56.991 57.345 -0.020 0.000 1.226 149 W CB 1.042 30.484 29.460 -0.031 0.000 1.379 149 W HN 0.842 nan 8.180 nan 0.000 0.466 150 N N 1.822 120.640 118.700 0.198 0.000 2.727 150 N HA -0.246 4.494 4.740 0.000 0.000 0.249 150 N C 0.302 175.857 175.510 0.075 0.000 1.048 150 N CA 1.606 54.733 53.050 0.129 0.000 0.714 150 N CB -1.588 36.986 38.487 0.146 0.000 0.959 150 N HN 0.503 nan 8.380 nan 0.000 0.544 151 S N -3.005 112.717 115.700 0.035 0.000 3.402 151 S HA -0.168 4.302 4.470 0.000 0.000 0.329 151 S C 1.375 175.991 174.600 0.027 0.000 1.194 151 S CA 1.858 60.066 58.200 0.013 0.000 0.951 151 S CB -1.525 61.681 63.200 0.011 0.000 0.975 151 S HN 1.679 nan 8.310 nan 0.000 0.574 152 G N -0.993 107.841 108.800 0.056 0.000 2.179 152 G HA2 -0.283 3.677 3.960 0.000 0.000 0.220 152 G HA3 -0.283 3.677 3.960 0.000 0.000 0.220 152 G C 0.772 175.707 174.900 0.059 0.000 0.990 152 G CA 0.600 45.735 45.100 0.058 0.000 0.646 152 G HN 0.760 nan 8.290 nan 0.000 0.517 153 S N -0.330 115.409 115.700 0.066 0.000 2.402 153 S HA 0.155 4.625 4.470 0.000 0.000 0.229 153 S C 1.070 175.701 174.600 0.053 0.000 1.021 153 S CA 0.701 58.934 58.200 0.053 0.000 0.974 153 S CB -0.036 63.197 63.200 0.056 0.000 0.800 153 S HN 0.482 nan 8.310 nan 0.000 0.484 154 L N 1.951 123.222 121.223 0.081 0.000 2.264 154 L HA 0.331 4.671 4.340 0.000 0.000 0.287 154 L C 0.836 177.740 176.870 0.057 0.000 1.039 154 L CA -0.385 54.485 54.840 0.049 0.000 0.829 154 L CB 1.402 43.486 42.059 0.041 0.000 1.211 154 L HN 0.198 nan 8.230 nan 0.000 0.427 155 S N -0.775 114.934 115.700 0.016 0.000 2.741 155 S HA 0.152 4.622 4.470 0.000 0.000 0.245 155 S C 0.754 175.337 174.600 -0.028 0.000 1.083 155 S CA -0.328 57.882 58.200 0.017 0.000 0.873 155 S CB 0.416 63.628 63.200 0.019 0.000 0.814 155 S HN 0.408 nan 8.310 nan 0.000 0.476 156 S N 1.227 116.900 115.700 -0.046 0.000 2.580 156 S HA 0.548 5.018 4.470 0.000 0.000 0.274 156 S C 1.218 175.739 174.600 -0.132 0.000 1.329 156 S CA 0.292 58.450 58.200 -0.071 0.000 1.036 156 S CB 0.681 63.849 63.200 -0.054 0.000 0.919 156 S HN 1.292 nan 8.310 nan 0.000 0.515 157 G N 1.077 109.770 108.800 -0.178 0.000 2.179 157 G HA2 -0.228 3.732 3.960 0.000 0.000 0.260 157 G HA3 -0.228 3.732 3.960 0.000 0.000 0.260 157 G C 0.037 174.688 174.900 -0.415 0.000 0.977 157 G CA 0.071 44.998 45.100 -0.288 0.000 0.641 157 G HN 0.673 nan 8.290 nan 0.000 0.533 158 V N 2.068 121.795 119.914 -0.311 0.000 2.439 158 V HA 0.629 4.749 4.120 0.000 0.000 0.282 158 V C -0.112 175.871 176.094 -0.185 0.000 1.039 158 V CA -0.741 61.404 62.300 -0.258 0.000 0.913 158 V CB 1.536 33.329 31.823 -0.050 0.000 0.983 158 V HN 0.342 nan 8.190 nan 0.000 0.460 159 H N 2.014 121.009 119.070 -0.125 0.000 2.727 159 H HA 0.469 5.025 4.556 0.000 0.000 0.330 159 H C -0.376 174.776 175.328 -0.294 0.000 0.986 159 H CA -0.558 55.328 56.048 -0.269 0.000 1.251 159 H CB 1.893 31.408 29.762 -0.411 0.000 1.493 159 H HN 0.536 nan 8.280 nan 0.000 0.515 160 T N 5.005 119.470 114.554 -0.147 0.000 2.772 160 T HA 0.334 4.684 4.350 0.000 0.000 0.288 160 T C 0.188 174.765 174.700 -0.204 0.000 0.994 160 T CA -0.526 61.529 62.100 -0.074 0.000 0.951 160 T CB 0.137 69.028 68.868 0.039 0.000 0.933 160 T HN 0.159 nan 8.240 nan 0.000 0.447 161 F N 3.674 123.684 119.950 0.099 0.000 2.410 161 F HA 0.388 4.915 4.527 0.000 0.000 0.334 161 F C -1.691 174.154 175.800 0.074 0.000 1.134 161 F CA -2.298 55.744 58.000 0.070 0.000 1.227 161 F CB -0.012 39.030 39.000 0.069 0.000 1.194 161 F HN 0.329 nan 8.300 nan 0.000 0.571 162 P HA 0.180 nan 4.420 nan 0.000 0.269 162 P C -0.932 176.486 177.300 0.196 0.000 1.209 162 P CA -0.259 62.942 63.100 0.168 0.000 0.776 162 P CB 0.560 32.341 31.700 0.135 0.000 0.876 163 A N 2.482 125.414 122.820 0.186 0.000 2.386 163 A HA 0.486 4.806 4.320 0.000 0.000 0.248 163 A C 0.103 177.822 177.584 0.225 0.000 1.082 163 A CA -0.210 51.964 52.037 0.229 0.000 0.789 163 A CB -0.031 19.122 19.000 0.255 0.000 1.025 163 A HN 0.461 nan 8.150 nan 0.000 0.490 164 V N -0.063 119.965 119.914 0.190 0.000 2.715 164 V HA 0.768 4.888 4.120 0.000 0.000 0.310 164 V C -0.581 175.541 176.094 0.047 0.000 1.054 164 V CA -1.008 61.362 62.300 0.117 0.000 0.928 164 V CB 1.429 33.290 31.823 0.063 0.000 1.007 164 V HN 0.850 nan 8.190 nan 0.000 0.437 165 L N 3.343 124.534 121.223 -0.053 0.000 2.272 165 L HA 0.692 5.032 4.340 0.000 0.000 0.289 165 L C -0.346 176.427 176.870 -0.162 0.000 1.032 165 L CA 0.387 55.077 54.840 -0.251 0.000 0.810 165 L CB 1.024 42.877 42.059 -0.343 0.000 1.205 165 L HN 0.867 nan 8.230 nan 0.000 0.422 166 Q N 2.842 122.542 119.800 -0.166 0.000 2.271 166 Q HA 0.326 4.666 4.340 0.000 0.000 0.268 166 Q C 0.080 176.013 176.000 -0.112 0.000 1.021 166 Q CA 0.396 56.135 55.803 -0.106 0.000 0.802 166 Q CB 2.052 30.754 28.738 -0.061 0.000 1.282 166 Q HN 0.833 nan 8.270 nan 0.000 0.431 167 S N 2.183 117.824 115.700 -0.097 0.000 3.561 167 S HA -0.207 4.263 4.470 0.000 0.000 0.318 167 S C 0.038 174.560 174.600 -0.130 0.000 1.181 167 S CA 1.452 59.597 58.200 -0.092 0.000 0.916 167 S CB -1.360 61.800 63.200 -0.066 0.000 0.966 167 S HN 0.895 nan 8.310 nan 0.000 0.550 168 D N -1.033 119.265 120.400 -0.170 0.000 3.028 168 D HA -0.164 4.476 4.640 0.000 0.000 0.207 168 D C 0.029 176.162 176.300 -0.278 0.000 1.100 168 D CA 1.664 55.525 54.000 -0.232 0.000 0.995 168 D CB -1.377 39.287 40.800 -0.227 0.000 1.108 168 D HN 0.779 nan 8.370 nan 0.000 0.421 169 L N -0.228 120.849 121.223 -0.244 0.000 2.341 169 L HA 0.495 4.835 4.340 0.000 0.000 0.267 169 L C 0.074 176.734 176.870 -0.349 0.000 1.009 169 L CA -1.051 53.668 54.840 -0.202 0.000 0.819 169 L CB 1.246 43.256 42.059 -0.081 0.000 1.323 169 L HN -0.207 nan 8.230 nan 0.000 0.425 170 Y N -0.201 119.892 120.300 -0.346 0.000 2.335 170 Y HA 0.504 5.054 4.550 0.000 0.000 0.323 170 Y C 0.317 175.929 175.900 -0.481 0.000 1.224 170 Y CA -0.271 57.508 58.100 -0.535 0.000 1.241 170 Y CB 1.875 39.743 38.460 -0.986 0.000 1.235 170 Y HN 0.375 nan 8.280 nan 0.000 0.492 171 T N 4.524 119.083 114.554 0.008 0.000 2.952 171 T HA 0.619 4.969 4.350 0.000 0.000 0.305 171 T C -1.365 173.469 174.700 0.224 0.000 1.064 171 T CA -0.762 61.428 62.100 0.149 0.000 1.008 171 T CB 1.104 70.029 68.868 0.097 0.000 1.078 171 T HN 0.640 nan 8.240 nan 0.000 0.459 172 L N 1.262 122.654 121.223 0.283 0.000 2.491 172 L HA 0.980 5.320 4.340 0.000 0.000 0.254 172 L C -1.312 175.692 176.870 0.222 0.000 1.048 172 L CA -0.765 54.227 54.840 0.254 0.000 0.855 172 L CB 2.205 44.435 42.059 0.286 0.000 1.466 172 L HN 0.776 nan 8.230 nan 0.000 0.409 173 S N 0.400 116.260 115.700 0.267 0.000 2.588 173 S HA 0.776 5.246 4.470 0.000 0.000 0.275 173 S C -0.960 173.885 174.600 0.409 0.000 1.130 173 S CA -0.572 57.798 58.200 0.282 0.000 0.855 173 S CB 1.690 65.023 63.200 0.222 0.000 1.116 173 S HN 0.883 nan 8.310 nan 0.000 0.472 174 S N 0.670 116.602 115.700 0.386 0.000 2.541 174 S HA 0.803 5.273 4.470 0.000 0.000 0.280 174 S C -0.852 174.040 174.600 0.486 0.000 1.112 174 S CA -0.326 58.132 58.200 0.430 0.000 0.925 174 S CB 1.341 64.783 63.200 0.404 0.000 1.067 174 S HN 1.511 nan 8.310 nan 0.000 0.479 175 S N 2.539 118.435 115.700 0.327 0.000 2.566 175 S HA 0.857 5.327 4.470 0.000 0.000 0.298 175 S C -1.012 173.422 174.600 -0.276 0.000 1.083 175 S CA -0.706 57.547 58.200 0.089 0.000 0.978 175 S CB 1.567 64.872 63.200 0.176 0.000 1.073 175 S HN 1.079 nan 8.310 nan 0.000 0.491 176 V N 1.779 121.319 119.914 -0.624 0.000 2.760 176 V HA 0.754 4.874 4.120 0.000 0.000 0.309 176 V C -1.028 174.739 176.094 -0.544 0.000 1.077 176 V CA -0.111 61.707 62.300 -0.803 0.000 0.910 176 V CB 2.231 33.138 31.823 -1.527 0.000 1.008 176 V HN 1.154 nan 8.190 nan 0.000 0.424 177 T N 5.969 120.279 114.554 -0.408 0.000 2.829 177 T HA 0.765 5.115 4.350 0.000 0.000 0.280 177 T C -0.578 173.987 174.700 -0.226 0.000 0.999 177 T CA -0.319 61.614 62.100 -0.279 0.000 0.983 177 T CB 1.439 70.179 68.868 -0.213 0.000 0.968 177 T HN 1.213 nan 8.240 nan 0.000 0.446 178 V N 0.756 120.572 119.914 -0.165 0.000 3.159 178 V HA 0.776 4.896 4.120 0.000 0.000 0.308 178 V C -3.237 172.838 176.094 -0.032 0.000 1.190 178 V CA -3.329 58.915 62.300 -0.093 0.000 1.037 178 V CB 1.766 33.544 31.823 -0.074 0.000 1.060 178 V HN 0.488 nan 8.190 nan 0.000 0.437 179 P HA 0.204 nan 4.420 nan 0.000 0.268 179 P C 1.005 178.337 177.300 0.053 0.000 1.205 179 P CA 0.478 63.587 63.100 0.015 0.000 0.771 179 P CB 0.939 32.647 31.700 0.013 0.000 0.858 180 S N 0.891 116.626 115.700 0.058 0.000 2.440 180 S HA -0.166 4.304 4.470 0.000 0.000 0.238 180 S C 1.565 176.213 174.600 0.080 0.000 1.010 180 S CA 1.473 59.729 58.200 0.095 0.000 0.972 180 S CB -1.256 61.988 63.200 0.073 0.000 0.774 180 S HN 0.513 nan 8.310 nan 0.000 0.501 181 S N 0.419 116.149 115.700 0.050 0.000 2.561 181 S HA 0.023 4.493 4.470 0.000 0.000 0.225 181 S C 1.473 176.097 174.600 0.040 0.000 0.977 181 S CA 0.788 59.007 58.200 0.032 0.000 0.926 181 S CB -0.682 62.530 63.200 0.019 0.000 0.769 181 S HN 0.554 nan 8.310 nan 0.000 0.533 182 T N -0.113 114.486 114.554 0.075 0.000 3.010 182 T HA 0.185 4.535 4.350 0.000 0.000 0.252 182 T C -0.229 174.568 174.700 0.162 0.000 1.047 182 T CA 0.268 62.425 62.100 0.096 0.000 1.140 182 T CB -0.017 68.906 68.868 0.092 0.000 0.885 182 T HN 0.667 nan 8.240 nan 0.000 0.464 183 W N 2.863 124.156 121.300 -0.012 0.000 2.915 183 W HA 0.436 5.096 4.660 0.000 0.000 0.337 183 W C -2.368 174.149 176.519 -0.003 0.000 1.102 183 W CA -2.215 55.127 57.345 -0.005 0.000 1.224 183 W CB 1.676 31.129 29.460 -0.012 0.000 1.416 183 W HN -0.226 nan 8.180 nan 0.000 0.503 184 P HA -0.032 nan 4.420 nan 0.000 0.249 184 P C 0.850 177.829 177.300 -0.536 0.000 1.241 184 P CA 0.735 62.988 63.100 -1.412 0.000 0.781 184 P CB 0.379 31.204 31.700 -1.458 0.000 1.088 185 S N 0.224 115.766 115.700 -0.263 0.000 2.372 185 S HA -0.165 4.305 4.470 0.000 0.000 0.227 185 S C 0.858 175.410 174.600 -0.081 0.000 1.044 185 S CA 1.399 59.523 58.200 -0.127 0.000 1.050 185 S CB -0.335 62.834 63.200 -0.053 0.000 0.901 185 S HN 0.451 nan 8.310 nan 0.000 0.447 186 E N -0.145 120.038 120.200 -0.028 0.000 2.320 186 E HA 0.422 4.772 4.350 0.000 0.000 0.264 186 E C -0.938 175.723 176.600 0.103 0.000 0.923 186 E CA -0.560 55.860 56.400 0.033 0.000 0.796 186 E CB 1.256 30.993 29.700 0.062 0.000 1.262 186 E HN -0.081 nan 8.360 nan 0.000 0.428 187 T N 1.020 115.642 114.554 0.113 0.000 2.901 187 T HA 0.263 4.613 4.350 0.000 0.000 0.301 187 T C -0.488 174.356 174.700 0.239 0.000 1.012 187 T CA -0.237 61.968 62.100 0.174 0.000 1.135 187 T CB 0.351 69.290 68.868 0.118 0.000 0.936 187 T HN 0.071 nan 8.240 nan 0.000 0.539 188 V N 3.839 123.950 119.914 0.329 0.000 2.525 188 V HA 0.536 4.656 4.120 0.000 0.000 0.299 188 V C -0.045 176.236 176.094 0.313 0.000 1.034 188 V CA -0.687 61.793 62.300 0.301 0.000 0.863 188 V CB 2.265 34.223 31.823 0.225 0.000 0.999 188 V HN 1.005 nan 8.190 nan 0.000 0.423 189 T N 3.289 118.020 114.554 0.294 0.000 2.893 189 T HA 0.463 4.813 4.350 0.000 0.000 0.293 189 T C -0.432 174.279 174.700 0.019 0.000 1.027 189 T CA -0.488 61.713 62.100 0.169 0.000 0.988 189 T CB 1.527 70.443 68.868 0.079 0.000 1.043 189 T HN 0.939 nan 8.240 nan 0.000 0.461 190 c N 2.284 120.693 118.600 -0.319 0.000 2.355 190 c HA 0.815 5.385 4.570 0.000 0.000 0.332 190 c C -0.278 173.530 174.090 -0.470 0.000 1.255 190 c CA -1.195 54.608 56.329 -0.878 0.000 1.792 190 c CB -0.752 40.838 42.510 -1.534 0.000 2.300 190 c HN 0.910 nan 8.230 nan 0.000 0.515 191 N N 1.495 119.937 118.700 -0.430 0.000 2.392 191 N HA 0.624 5.364 4.740 0.000 0.000 0.283 191 N C -1.234 174.117 175.510 -0.264 0.000 1.003 191 N CA -0.563 52.333 53.050 -0.257 0.000 0.892 191 N CB 1.912 40.297 38.487 -0.169 0.000 1.193 191 N HN 0.626 nan 8.380 nan 0.000 0.487 192 V N 1.062 120.846 119.914 -0.216 0.000 2.407 192 V HA 0.756 4.876 4.120 0.000 0.000 0.291 192 V C -0.253 175.753 176.094 -0.147 0.000 1.018 192 V CA -0.863 61.315 62.300 -0.202 0.000 0.842 192 V CB 1.126 32.815 31.823 -0.225 0.000 0.996 192 V HN 0.824 nan 8.190 nan 0.000 0.426 193 A N 3.284 126.029 122.820 -0.126 0.000 2.317 193 A HA 0.690 5.010 4.320 0.000 0.000 0.327 193 A C -0.408 177.147 177.584 -0.048 0.000 1.178 193 A CA -0.448 51.541 52.037 -0.081 0.000 0.817 193 A CB 0.537 19.492 19.000 -0.075 0.000 1.189 193 A HN 0.991 nan 8.150 nan 0.000 0.489 194 H N 4.284 123.266 119.070 -0.148 0.000 2.716 194 H HA 0.266 4.823 4.556 0.000 0.000 0.260 194 H C -2.282 172.990 175.328 -0.094 0.000 1.280 194 H CA -1.879 54.076 56.048 -0.155 0.000 1.506 194 H CB 1.483 31.146 29.762 -0.165 0.000 1.514 194 H HN 0.401 nan 8.280 nan 0.000 0.502 195 P HA -0.229 nan 4.420 nan 0.000 0.217 195 P C 1.467 178.591 177.300 -0.293 0.000 1.162 195 P CA 2.281 65.251 63.100 -0.217 0.000 0.901 195 P CB 0.189 31.791 31.700 -0.163 0.000 0.793 196 A N -0.251 122.276 122.820 -0.489 0.000 1.948 196 A HA -0.206 4.114 4.320 0.000 0.000 0.220 196 A C 2.142 179.570 177.584 -0.260 0.000 1.177 196 A CA 2.473 54.282 52.037 -0.380 0.000 0.636 196 A CB -1.489 17.262 19.000 -0.416 0.000 0.815 196 A HN 0.386 nan 8.150 nan 0.000 0.449 197 S N -2.014 113.503 115.700 -0.305 0.000 2.557 197 S HA 0.283 4.753 4.470 0.000 0.000 0.223 197 S C 0.553 175.140 174.600 -0.022 0.000 0.969 197 S CA 0.702 58.886 58.200 -0.026 0.000 0.927 197 S CB -0.339 62.982 63.200 0.203 0.000 0.806 197 S HN 0.770 nan 8.310 nan 0.000 0.489 198 S N 1.485 117.139 115.700 -0.078 0.000 3.521 198 S HA -0.145 4.325 4.470 0.000 0.000 0.362 198 S C 0.404 174.991 174.600 -0.021 0.000 1.044 198 S CA 1.055 59.226 58.200 -0.049 0.000 1.091 198 S CB -2.563 60.618 63.200 -0.032 0.000 0.908 198 S HN 1.139 nan 8.310 nan 0.000 0.473 199 T N -1.694 112.857 114.554 -0.005 0.000 2.912 199 T HA 0.771 5.121 4.350 0.000 0.000 0.288 199 T C -0.833 173.860 174.700 -0.012 0.000 1.030 199 T CA -0.907 61.197 62.100 0.006 0.000 1.020 199 T CB 2.582 71.471 68.868 0.034 0.000 1.056 199 T HN 0.320 nan 8.240 nan 0.000 0.480 200 K N 1.245 121.628 120.400 -0.028 0.000 2.565 200 K HA 0.640 4.960 4.320 0.000 0.000 0.251 200 K C -1.996 174.571 176.600 -0.056 0.000 0.956 200 K CA -0.815 55.443 56.287 -0.049 0.000 0.809 200 K CB 2.535 35.006 32.500 -0.048 0.000 1.267 200 K HN 0.620 nan 8.250 nan 0.000 0.438 201 V N 2.656 122.522 119.914 -0.079 0.000 2.914 201 V HA 0.585 4.705 4.120 0.000 0.000 0.314 201 V C -1.744 174.291 176.094 -0.098 0.000 1.084 201 V CA -0.509 61.743 62.300 -0.080 0.000 0.963 201 V CB 2.165 33.934 31.823 -0.091 0.000 1.025 201 V HN 0.863 nan 8.190 nan 0.000 0.432 202 D N 4.454 124.808 120.400 -0.076 0.000 2.502 202 D HA 0.486 5.126 4.640 0.000 0.000 0.249 202 D C -1.006 175.258 176.300 -0.059 0.000 1.092 202 D CA -0.493 53.460 54.000 -0.078 0.000 0.839 202 D CB 1.921 42.693 40.800 -0.046 0.000 1.264 202 D HN 0.326 nan 8.370 nan 0.000 0.511 203 K N 1.898 122.254 120.400 -0.074 0.000 2.535 203 K HA 0.234 4.554 4.320 0.000 0.000 0.253 203 K C -0.142 176.469 176.600 0.020 0.000 0.953 203 K CA -0.604 55.667 56.287 -0.027 0.000 0.863 203 K CB 2.618 35.092 32.500 -0.044 0.000 1.111 203 K HN 0.300 nan 8.250 nan 0.000 0.431 204 K N 3.550 123.989 120.400 0.066 0.000 2.270 204 K HA 0.202 4.522 4.320 0.000 0.000 0.276 204 K C -0.082 176.624 176.600 0.176 0.000 1.023 204 K CA -0.497 55.866 56.287 0.126 0.000 0.955 204 K CB 0.580 33.151 32.500 0.118 0.000 0.975 204 K HN 0.355 nan 8.250 nan 0.000 0.471 205 I N 3.980 124.702 120.570 0.253 0.000 2.308 205 I HA 0.179 4.349 4.170 0.000 0.000 0.293 205 I C 0.424 176.809 176.117 0.447 0.000 1.078 205 I CA -0.193 61.277 61.300 0.283 0.000 1.292 205 I CB -0.020 38.079 38.000 0.166 0.000 1.423 205 I HN 0.620 nan 8.210 nan 0.000 0.493 206 A N 5.477 128.502 122.820 0.342 0.000 2.311 206 A HA 0.859 5.179 4.320 0.000 0.000 0.334 206 A C 0.261 178.060 177.584 0.358 0.000 1.139 206 A CA -0.599 51.623 52.037 0.308 0.000 0.830 206 A CB 1.077 20.179 19.000 0.169 0.000 1.234 206 A HN 0.765 nan 8.150 nan 0.000 0.483 207 A N 0.269 123.227 122.820 0.230 0.000 2.445 207 A HA 0.700 5.020 4.320 0.000 0.000 0.242 207 A C 0.699 178.370 177.584 0.145 0.000 1.075 207 A CA 0.754 52.908 52.037 0.194 0.000 0.777 207 A CB -0.356 18.631 19.000 -0.022 0.000 1.013 207 A HN 2.907 nan 8.150 nan 0.000 0.493 208 A N -0.083 122.825 122.820 0.148 0.000 2.438 208 A HA 0.516 4.836 4.320 0.000 0.000 0.684 208 A C 0.062 177.711 177.584 0.109 0.000 0.156 208 A CA 0.040 52.137 52.037 0.100 0.000 0.057 208 A CB -1.147 17.898 19.000 0.076 0.000 3.956 208 A HN 2.795 nan 8.150 nan 0.000 0.547 209 G N 0.000 108.845 108.800 0.075 0.000 5.446 209 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 209 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 209 G CA 0.000 45.138 45.100 0.064 0.000 0.502 209 G HN 0.000 nan 8.290 nan 0.000 0.925