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 3lng_1_A DATA FIRST_RESID 2 DATA SEQUENCE WVIPPISCPE NEKGEFPKNL VQIKSNRDKE TKVFYSITGQ GADKPPVGVF DATA SEQUENCE IIERETGWLK VTQPLDREAI AKYILYSHAV SSNGEAVEDP MEIVITVTDQ DATA SEQUENCE NDNRPEFTQE VFEGSVAEGA VPGTSVMKVS ATDADDDVNT YNAAIAYTIV DATA SEQUENCE SQDPELPHKN MFTVNRDTGV ISVLTSGLDR ESYPTYTLVV QAADLQGEGL DATA SEQUENCE STTAKAVITV KD 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 W HA 0.000 nan 4.660 nan 0.000 0.303 2 W C 0.000 176.503 176.519 -0.026 0.000 1.175 2 W CA 0.000 57.333 57.345 -0.020 0.000 1.226 2 W CB 0.000 29.463 29.460 0.005 0.000 1.126 3 V N 2.926 122.776 119.914 -0.107 0.000 2.546 3 V HA 0.325 4.439 4.120 -0.010 0.000 0.284 3 V C 0.075 176.013 176.094 -0.261 0.000 1.050 3 V CA -0.425 61.751 62.300 -0.208 0.000 0.981 3 V CB 1.722 33.498 31.823 -0.079 0.000 0.990 3 V HN 0.075 nan 8.190 nan 0.000 0.474 4 I N 7.539 127.920 120.570 -0.315 0.000 2.307 4 I HA 0.519 4.683 4.170 -0.010 0.000 0.289 4 I C -1.663 174.342 176.117 -0.187 0.000 1.021 4 I CA -2.384 58.754 61.300 -0.271 0.000 1.224 4 I CB 1.125 38.926 38.000 -0.332 0.000 1.376 4 I HN 0.634 nan 8.210 nan 0.000 0.470 5 P HA 0.113 nan 4.420 nan 0.000 0.267 5 P C -2.653 174.578 177.300 -0.114 0.000 1.195 5 P CA -0.719 62.316 63.100 -0.108 0.000 0.773 5 P CB -0.636 31.011 31.700 -0.087 0.000 0.837 6 P HA 0.137 nan 4.420 nan 0.000 0.266 6 P C -0.186 177.068 177.300 -0.077 0.000 1.193 6 P CA 0.571 63.618 63.100 -0.088 0.000 0.770 6 P CB 0.284 31.945 31.700 -0.065 0.000 0.836 7 I N 0.904 121.428 120.570 -0.078 0.000 2.530 7 I HA 0.305 4.469 4.170 -0.010 0.000 0.297 7 I C 0.189 176.295 176.117 -0.018 0.000 1.011 7 I CA -0.440 60.828 61.300 -0.053 0.000 1.107 7 I CB 1.935 39.887 38.000 -0.079 0.000 1.285 7 I HN 0.190 nan 8.210 nan 0.000 0.436 8 S N 3.410 119.117 115.700 0.011 0.000 2.532 8 S HA 0.588 5.052 4.470 -0.010 0.000 0.301 8 S C -1.210 173.434 174.600 0.074 0.000 1.083 8 S CA -0.533 57.690 58.200 0.039 0.000 1.025 8 S CB 1.960 65.176 63.200 0.027 0.000 1.056 8 S HN 0.706 nan 8.310 nan 0.000 0.494 9 C N 3.878 123.241 119.300 0.105 0.000 2.701 9 C HA 0.670 5.124 4.460 -0.010 0.000 0.336 9 C C -2.971 172.088 174.990 0.115 0.000 1.123 9 C CA -1.806 57.289 59.018 0.129 0.000 1.326 9 C CB 1.167 29.028 27.740 0.202 0.000 1.833 9 C HN 0.590 nan 8.230 nan 0.000 0.473 10 P HA 0.260 nan 4.420 nan 0.000 0.278 10 P C -0.766 176.591 177.300 0.095 0.000 1.238 10 P CA 0.086 63.234 63.100 0.079 0.000 0.794 10 P CB 0.497 32.233 31.700 0.060 0.000 0.955 11 E N 1.942 122.191 120.200 0.082 0.000 2.391 11 E HA 0.104 4.448 4.350 -0.010 0.000 0.255 11 E C -0.176 176.469 176.600 0.075 0.000 1.187 11 E CA -0.624 55.825 56.400 0.081 0.000 0.941 11 E CB -0.204 29.534 29.700 0.062 0.000 1.010 11 E HN 0.241 nan 8.360 nan 0.000 0.458 12 N N 0.249 118.993 118.700 0.074 0.000 2.708 12 N HA -0.175 4.559 4.740 -0.010 0.000 0.249 12 N C -1.025 174.544 175.510 0.099 0.000 1.097 12 N CA 1.234 54.328 53.050 0.075 0.000 0.710 12 N CB -1.337 37.181 38.487 0.050 0.000 1.032 12 N HN 0.610 nan 8.380 nan 0.000 0.551 13 E N 0.861 121.146 120.200 0.143 0.000 2.413 13 E HA 0.052 4.396 4.350 -0.010 0.000 0.263 13 E C 1.041 177.748 176.600 0.179 0.000 1.015 13 E CA 0.341 56.821 56.400 0.134 0.000 0.916 13 E CB 0.954 30.733 29.700 0.133 0.000 0.947 13 E HN 0.485 nan 8.360 nan 0.000 0.440 14 K N 0.393 120.828 120.400 0.059 0.000 2.393 14 K HA 0.745 5.059 4.320 -0.010 0.000 0.241 14 K C 0.392 176.917 176.600 -0.125 0.000 1.055 14 K CA -0.354 55.958 56.287 0.043 0.000 0.951 14 K CB 1.287 33.806 32.500 0.032 0.000 1.285 14 K HN 0.578 nan 8.250 nan 0.000 0.500 15 G N -0.031 108.701 108.800 -0.113 0.000 2.610 15 G HA2 -0.153 3.801 3.960 -0.010 0.000 0.304 15 G HA3 -0.153 3.801 3.960 -0.010 0.000 0.304 15 G C -1.307 173.422 174.900 -0.285 0.000 1.309 15 G CA -0.658 44.329 45.100 -0.189 0.000 0.906 15 G HN 0.682 nan 8.290 nan 0.000 0.521 16 E N -0.688 119.353 120.200 -0.265 0.000 2.383 16 E HA 0.507 4.851 4.350 -0.010 0.000 0.264 16 E C -0.659 175.694 176.600 -0.411 0.000 1.050 16 E CA 0.283 56.562 56.400 -0.202 0.000 0.896 16 E CB 0.689 30.318 29.700 -0.119 0.000 0.982 16 E HN 0.291 nan 8.360 nan 0.000 0.424 17 F N 1.671 121.598 119.950 -0.038 0.000 2.546 17 F HA 0.355 4.875 4.527 -0.011 0.000 0.320 17 F C -1.543 174.231 175.800 -0.044 0.000 1.076 17 F CA -1.868 56.106 58.000 -0.045 0.000 0.928 17 F CB 0.976 39.947 39.000 -0.050 0.000 1.189 17 F HN 0.350 nan 8.300 nan 0.000 0.465 18 P HA 0.432 nan 4.420 nan 0.000 0.277 18 P C -1.765 175.564 177.300 0.049 0.000 1.271 18 P CA -0.711 62.501 63.100 0.186 0.000 0.795 18 P CB 1.065 32.826 31.700 0.103 0.000 1.101 19 K N 0.698 121.136 120.400 0.065 0.000 2.443 19 K HA 0.341 4.655 4.320 -0.010 0.000 0.252 19 K C -0.629 175.985 176.600 0.023 0.000 0.933 19 K CA -0.766 55.504 56.287 -0.029 0.000 0.792 19 K CB 1.300 33.758 32.500 -0.071 0.000 1.185 19 K HN 0.237 nan 8.250 nan 0.000 0.425 20 N N 2.295 120.967 118.700 -0.048 0.000 2.412 20 N HA 0.008 4.742 4.740 -0.010 0.000 0.254 20 N C 0.432 176.044 175.510 0.171 0.000 1.232 20 N CA 0.299 53.362 53.050 0.020 0.000 0.880 20 N CB 0.501 38.800 38.487 -0.313 0.000 1.076 20 N HN 0.497 nan 8.380 nan 0.000 0.458 21 L N 1.164 122.559 121.223 0.288 0.000 2.488 21 L HA 0.387 4.721 4.340 -0.010 0.000 0.186 21 L C 0.354 177.369 176.870 0.242 0.000 1.124 21 L CA 0.267 55.239 54.840 0.220 0.000 0.838 21 L CB 0.154 42.312 42.059 0.166 0.000 1.107 21 L HN 0.285 nan 8.230 nan 0.000 0.494 22 V N -0.434 119.604 119.914 0.206 0.000 3.077 22 V HA 0.257 4.371 4.120 -0.010 0.000 0.299 22 V C -1.674 174.135 176.094 -0.474 0.000 1.276 22 V CA -0.549 61.698 62.300 -0.088 0.000 0.993 22 V CB 2.270 34.020 31.823 -0.121 0.000 1.076 22 V HN 0.308 nan 8.190 nan 0.000 0.434 23 Q N 4.970 124.191 119.800 -0.964 0.000 2.360 23 Q HA 0.510 4.844 4.340 -0.010 0.000 0.254 23 Q C -0.812 174.805 176.000 -0.638 0.000 0.975 23 Q CA -0.573 54.526 55.803 -1.173 0.000 0.912 23 Q CB 1.096 28.867 28.738 -1.612 0.000 1.212 23 Q HN 0.666 nan 8.270 nan 0.000 0.452 24 I N 3.560 123.802 120.570 -0.546 0.000 2.612 24 I HA 0.411 4.575 4.170 -0.010 0.000 0.295 24 I C 0.010 175.827 176.117 -0.499 0.000 1.011 24 I CA -0.007 61.026 61.300 -0.445 0.000 1.326 24 I CB 0.966 38.727 38.000 -0.397 0.000 1.427 24 I HN 0.714 nan 8.210 nan 0.000 0.537 25 K N 2.742 123.053 120.400 -0.148 0.000 2.578 25 K HA 0.330 4.644 4.320 -0.010 0.000 0.269 25 K C -1.618 175.262 176.600 0.466 0.000 0.941 25 K CA -0.363 55.955 56.287 0.052 0.000 0.847 25 K CB 2.172 34.657 32.500 -0.025 0.000 1.397 25 K HN 0.610 nan 8.250 nan 0.000 0.422 26 S N 1.571 117.548 115.700 0.461 0.000 2.565 26 S HA 0.240 4.704 4.470 -0.010 0.000 0.290 26 S C 0.568 175.226 174.600 0.097 0.000 1.150 26 S CA -0.475 57.826 58.200 0.170 0.000 1.058 26 S CB 0.997 64.132 63.200 -0.108 0.000 1.032 26 S HN 0.688 nan 8.310 nan 0.000 0.510 27 N N 3.322 122.047 118.700 0.042 0.000 2.069 27 N HA -0.076 4.658 4.740 -0.010 0.000 0.191 27 N C 1.325 176.834 175.510 -0.003 0.000 1.031 27 N CA 1.218 54.283 53.050 0.025 0.000 0.852 27 N CB -0.264 38.232 38.487 0.015 0.000 1.018 27 N HN 0.565 nan 8.380 nan 0.000 0.423 28 R N 0.646 121.122 120.500 -0.041 0.000 2.417 28 R HA -0.116 4.218 4.340 -0.010 0.000 0.220 28 R C 0.995 177.275 176.300 -0.032 0.000 1.128 28 R CA 0.494 56.565 56.100 -0.048 0.000 1.048 28 R CB -0.329 29.921 30.300 -0.083 0.000 0.835 28 R HN 0.307 nan 8.270 nan 0.000 0.483 29 D N 1.096 121.492 120.400 -0.007 0.000 2.203 29 D HA -0.239 4.395 4.640 -0.010 0.000 0.199 29 D C 1.546 177.847 176.300 0.003 0.000 0.997 29 D CA 1.397 55.404 54.000 0.012 0.000 0.863 29 D CB 0.151 40.987 40.800 0.060 0.000 0.928 29 D HN 0.215 nan 8.370 nan 0.000 0.458 30 K N -0.169 120.233 120.400 0.002 0.000 2.001 30 K HA -0.132 4.182 4.320 -0.010 0.000 0.208 30 K C 2.149 178.747 176.600 -0.004 0.000 1.048 30 K CA 1.310 57.598 56.287 0.001 0.000 0.932 30 K CB 0.074 32.576 32.500 0.002 0.000 0.715 30 K HN 0.033 nan 8.250 nan 0.000 0.437 31 E N -0.431 119.763 120.200 -0.010 0.000 2.077 31 E HA -0.087 4.257 4.350 -0.010 0.000 0.193 31 E C 0.611 177.205 176.600 -0.010 0.000 0.989 31 E CA 1.020 57.413 56.400 -0.012 0.000 0.800 31 E CB 0.188 29.877 29.700 -0.018 0.000 0.746 31 E HN 0.127 nan 8.360 nan 0.000 0.452 32 T N -1.054 113.492 114.554 -0.013 0.000 2.843 32 T HA 0.249 4.593 4.350 -0.010 0.000 0.302 32 T C -1.644 173.050 174.700 -0.010 0.000 1.232 32 T CA -0.979 61.117 62.100 -0.007 0.000 1.009 32 T CB 1.249 70.110 68.868 -0.012 0.000 1.254 32 T HN -0.063 nan 8.240 nan 0.000 0.504 33 K N 2.568 122.974 120.400 0.010 0.000 2.322 33 K HA 0.540 4.854 4.320 -0.010 0.000 0.283 33 K C -0.976 175.623 176.600 -0.002 0.000 1.042 33 K CA -0.403 55.882 56.287 -0.003 0.000 0.958 33 K CB 0.382 32.907 32.500 0.042 0.000 0.984 33 K HN 0.378 nan 8.250 nan 0.000 0.473 34 V N 5.593 125.425 119.914 -0.135 0.000 2.513 34 V HA 0.428 4.542 4.120 -0.010 0.000 0.299 34 V C -0.752 175.094 176.094 -0.412 0.000 1.035 34 V CA -0.771 61.388 62.300 -0.235 0.000 0.889 34 V CB 1.103 32.684 31.823 -0.404 0.000 0.988 34 V HN 0.583 nan 8.190 nan 0.000 0.440 35 F N 3.204 122.938 119.950 -0.361 0.000 2.469 35 F HA 0.656 5.177 4.527 -0.010 0.000 0.332 35 F C -0.382 175.224 175.800 -0.323 0.000 1.103 35 F CA -0.833 57.013 58.000 -0.257 0.000 0.979 35 F CB 1.428 40.377 39.000 -0.084 0.000 1.137 35 F HN 0.330 nan 8.300 nan 0.000 0.463 36 Y N 0.746 121.188 120.300 0.237 0.000 2.377 36 Y HA 0.641 5.185 4.550 -0.010 0.000 0.339 36 Y C 0.136 176.170 175.900 0.223 0.000 1.011 36 Y CA -0.591 57.642 58.100 0.221 0.000 1.093 36 Y CB 2.067 40.631 38.460 0.173 0.000 1.201 36 Y HN 0.459 nan 8.280 nan 0.000 0.455 37 S N 3.309 119.254 115.700 0.409 0.000 2.588 37 S HA 0.772 5.236 4.470 -0.010 0.000 0.275 37 S C -1.100 173.721 174.600 0.368 0.000 1.130 37 S CA -0.828 57.559 58.200 0.312 0.000 0.855 37 S CB 1.632 64.952 63.200 0.200 0.000 1.116 37 S HN 0.567 nan 8.310 nan 0.000 0.472 38 I N -0.230 120.509 120.570 0.281 0.000 2.785 38 I HA 0.892 5.056 4.170 -0.010 0.000 0.302 38 I C -0.409 175.858 176.117 0.249 0.000 1.069 38 I CA -0.686 60.786 61.300 0.287 0.000 1.045 38 I CB 2.336 40.441 38.000 0.174 0.000 1.236 38 I HN 0.670 nan 8.210 nan 0.000 0.429 39 T N 0.580 115.312 114.554 0.296 0.000 2.865 39 T HA 0.959 5.303 4.350 -0.010 0.000 0.294 39 T C -0.051 174.786 174.700 0.228 0.000 1.119 39 T CA -0.346 61.897 62.100 0.240 0.000 1.007 39 T CB 1.546 70.576 68.868 0.269 0.000 1.225 39 T HN 2.000 nan 8.240 nan 0.000 0.515 40 G N 0.367 109.281 108.800 0.188 0.000 2.353 40 G HA2 0.115 4.069 3.960 -0.010 0.000 0.615 40 G HA3 0.115 4.069 3.960 -0.010 0.000 0.615 40 G C -1.407 173.585 174.900 0.154 0.000 1.280 40 G CA -1.081 44.127 45.100 0.180 0.000 1.000 40 G HN 0.929 nan 8.290 nan 0.000 0.516 41 Q N 0.319 120.216 119.800 0.162 0.000 2.281 41 Q HA 0.428 4.762 4.340 -0.010 0.000 0.267 41 Q C 1.239 177.399 176.000 0.267 0.000 1.053 41 Q CA 1.172 57.085 55.803 0.184 0.000 0.905 41 Q CB 0.903 29.742 28.738 0.169 0.000 1.195 41 Q HN 2.299 nan 8.270 nan 0.000 0.398 42 G N 1.483 110.416 108.800 0.222 0.000 2.218 42 G HA2 -0.265 3.689 3.960 -0.010 0.000 0.216 42 G HA3 -0.265 3.689 3.960 -0.010 0.000 0.216 42 G C 0.418 175.427 174.900 0.180 0.000 0.994 42 G CA 0.170 45.389 45.100 0.199 0.000 0.637 42 G HN 0.695 nan 8.290 nan 0.000 0.505 43 A N 0.618 123.531 122.820 0.155 0.000 2.164 43 A HA 0.550 4.864 4.320 -0.010 0.000 0.218 43 A C 1.704 179.348 177.584 0.100 0.000 2.050 43 A CA 1.623 53.740 52.037 0.135 0.000 0.910 43 A CB -0.124 18.961 19.000 0.141 0.000 1.391 43 A HN 0.549 nan 8.150 nan 0.000 0.614 44 D N -0.397 120.063 120.400 0.099 0.000 2.423 44 D HA 0.177 4.811 4.640 -0.010 0.000 0.208 44 D C 0.354 176.695 176.300 0.068 0.000 1.068 44 D CA 0.396 54.441 54.000 0.074 0.000 0.860 44 D CB 0.169 41.009 40.800 0.066 0.000 0.992 44 D HN 0.296 nan 8.370 nan 0.000 0.504 45 K N 0.632 121.082 120.400 0.083 0.000 2.208 45 K HA 0.484 4.798 4.320 -0.010 0.000 0.247 45 K C -2.769 173.880 176.600 0.083 0.000 0.953 45 K CA -2.383 53.950 56.287 0.076 0.000 0.837 45 K CB 1.982 34.532 32.500 0.083 0.000 1.131 45 K HN -0.222 nan 8.250 nan 0.000 0.431 46 P HA -0.067 nan 4.420 nan 0.000 0.257 46 P C -2.442 174.918 177.300 0.099 0.000 1.162 46 P CA -0.504 62.636 63.100 0.068 0.000 0.762 46 P CB -0.260 31.471 31.700 0.051 0.000 0.753 47 P HA 0.044 nan 4.420 nan 0.000 0.280 47 P C -0.310 177.027 177.300 0.061 0.000 1.300 47 P CA -0.019 63.130 63.100 0.082 0.000 0.785 47 P CB 0.420 32.178 31.700 0.096 0.000 0.874 48 V N 3.873 123.811 119.914 0.040 0.000 2.617 48 V HA 0.161 4.275 4.120 -0.010 0.000 0.304 48 V C 1.792 177.886 176.094 -0.001 0.000 1.040 48 V CA 1.836 64.154 62.300 0.031 0.000 1.149 48 V CB -0.352 31.486 31.823 0.025 0.000 0.914 48 V HN 1.021 nan 8.190 nan 0.000 0.487 49 G N 3.636 112.438 108.800 0.004 0.000 2.143 49 G HA2 -0.231 3.723 3.960 -0.010 0.000 0.249 49 G HA3 -0.231 3.723 3.960 -0.010 0.000 0.249 49 G C 0.511 175.339 174.900 -0.120 0.000 0.981 49 G CA 0.237 45.319 45.100 -0.029 0.000 0.665 49 G HN 0.674 nan 8.290 nan 0.000 0.528 50 V N -1.014 118.784 119.914 -0.193 0.000 2.548 50 V HA 0.217 4.331 4.120 -0.010 0.000 0.249 50 V C 1.100 176.711 176.094 -0.804 0.000 1.055 50 V CA 1.748 63.752 62.300 -0.494 0.000 1.065 50 V CB -0.378 31.107 31.823 -0.563 0.000 0.681 50 V HN 0.355 nan 8.190 nan 0.000 0.462 51 F N -0.226 119.638 119.950 -0.144 0.000 2.520 51 F HA 0.701 5.222 4.527 -0.010 0.000 0.322 51 F C -0.047 175.737 175.800 -0.027 0.000 1.103 51 F CA -1.060 56.885 58.000 -0.092 0.000 0.926 51 F CB 1.539 40.460 39.000 -0.131 0.000 1.154 51 F HN -0.090 nan 8.300 nan 0.000 0.453 52 I N 0.507 121.184 120.570 0.177 0.000 3.239 52 I HA 0.778 4.942 4.170 -0.010 0.000 0.314 52 I C -1.690 174.523 176.117 0.161 0.000 1.126 52 I CA -1.177 60.208 61.300 0.141 0.000 0.973 52 I CB 2.870 40.927 38.000 0.095 0.000 1.252 52 I HN 0.655 nan 8.210 nan 0.000 0.463 53 I N 1.356 122.019 120.570 0.155 0.000 2.644 53 I HA 0.295 4.459 4.170 -0.010 0.000 0.291 53 I C -0.552 175.670 176.117 0.175 0.000 1.180 53 I CA -0.334 61.066 61.300 0.167 0.000 1.040 53 I CB 2.215 40.312 38.000 0.161 0.000 1.255 53 I HN 0.686 nan 8.210 nan 0.000 0.422 54 E N 6.637 126.949 120.200 0.186 0.000 2.417 54 E HA 0.050 4.394 4.350 -0.010 0.000 0.261 54 E C 0.592 177.320 176.600 0.213 0.000 1.000 54 E CA -0.110 56.400 56.400 0.182 0.000 0.919 54 E CB 0.856 30.670 29.700 0.190 0.000 0.955 54 E HN 0.560 nan 8.360 nan 0.000 0.455 55 R N 2.956 123.585 120.500 0.216 0.000 2.189 55 R HA -0.107 4.227 4.340 -0.010 0.000 0.218 55 R C 0.896 177.316 176.300 0.200 0.000 1.074 55 R CA 1.095 57.359 56.100 0.274 0.000 0.991 55 R CB 0.040 30.533 30.300 0.321 0.000 0.883 55 R HN 0.481 nan 8.270 nan 0.000 0.457 56 E N 0.773 121.022 120.200 0.083 0.000 2.201 56 E HA -0.037 4.307 4.350 -0.010 0.000 0.193 56 E C 1.750 178.433 176.600 0.139 0.000 0.957 56 E CA 1.230 57.599 56.400 -0.053 0.000 0.858 56 E CB 0.403 29.997 29.700 -0.177 0.000 0.816 56 E HN 0.489 nan 8.360 nan 0.000 0.475 57 T N -2.394 112.249 114.554 0.149 0.000 3.014 57 T HA 0.128 4.472 4.350 -0.010 0.000 0.263 57 T C 1.717 176.388 174.700 -0.048 0.000 1.078 57 T CA 0.750 62.926 62.100 0.128 0.000 1.135 57 T CB 0.253 69.281 68.868 0.266 0.000 0.895 57 T HN 0.269 nan 8.240 nan 0.000 0.480 58 G N 0.397 109.161 108.800 -0.059 0.000 2.148 58 G HA2 -0.232 3.722 3.960 -0.010 0.000 0.254 58 G HA3 -0.232 3.722 3.960 -0.010 0.000 0.254 58 G C -0.145 174.597 174.900 -0.264 0.000 0.981 58 G CA -0.145 44.702 45.100 -0.422 0.000 0.670 58 G HN 0.630 nan 8.290 nan 0.000 0.528 59 W N 0.008 121.259 121.300 -0.083 0.000 2.529 59 W HA 0.576 5.230 4.660 -0.011 0.000 0.319 59 W C 0.655 177.165 176.519 -0.015 0.000 1.362 59 W CA -0.726 56.590 57.345 -0.049 0.000 1.348 59 W CB 0.511 29.958 29.460 -0.021 0.000 1.403 59 W HN 0.226 nan 8.180 nan 0.000 0.519 60 L N 6.086 127.438 121.223 0.214 0.000 2.290 60 L HA 0.378 4.712 4.340 -0.010 0.000 0.284 60 L C -0.404 176.618 176.870 0.255 0.000 1.078 60 L CA -0.043 54.899 54.840 0.170 0.000 0.815 60 L CB 0.170 42.258 42.059 0.048 0.000 1.162 60 L HN 0.319 nan 8.230 nan 0.000 0.435 61 K N 3.270 123.812 120.400 0.238 0.000 2.444 61 K HA 0.668 4.982 4.320 -0.010 0.000 0.252 61 K C -1.741 175.000 176.600 0.235 0.000 0.993 61 K CA -0.956 55.461 56.287 0.216 0.000 0.847 61 K CB 2.649 35.237 32.500 0.148 0.000 1.340 61 K HN 0.388 nan 8.250 nan 0.000 0.446 62 V N 1.382 121.395 119.914 0.165 0.000 2.581 62 V HA 0.296 4.410 4.120 -0.010 0.000 0.303 62 V C 0.555 176.646 176.094 -0.005 0.000 1.041 62 V CA -0.063 62.207 62.300 -0.050 0.000 0.907 62 V CB 1.598 33.417 31.823 -0.007 0.000 0.994 62 V HN 1.016 nan 8.190 nan 0.000 0.442 63 T N 2.276 116.708 114.554 -0.202 0.000 3.023 63 T HA 0.314 4.658 4.350 -0.010 0.000 0.253 63 T C 0.252 174.676 174.700 -0.461 0.000 1.038 63 T CA 0.454 62.465 62.100 -0.148 0.000 0.962 63 T CB -0.093 68.689 68.868 -0.144 0.000 1.018 63 T HN 0.900 nan 8.240 nan 0.000 0.521 64 Q N -0.358 118.992 119.800 -0.750 0.000 2.575 64 Q HA 0.586 4.920 4.340 -0.010 0.000 0.290 64 Q C -3.433 172.059 176.000 -0.847 0.000 0.963 64 Q CA -2.489 52.611 55.803 -1.173 0.000 0.783 64 Q CB 0.518 28.900 28.738 -0.593 0.000 1.467 64 Q HN -0.104 nan 8.270 nan 0.000 0.402 65 P HA 0.075 nan 4.420 nan 0.000 0.267 65 P C -0.889 176.353 177.300 -0.097 0.000 1.200 65 P CA 0.190 63.215 63.100 -0.124 0.000 0.772 65 P CB 0.412 32.085 31.700 -0.046 0.000 0.855 66 L N 1.793 123.022 121.223 0.010 0.000 2.331 66 L HA 0.594 4.928 4.340 -0.010 0.000 0.268 66 L C 0.303 177.208 176.870 0.059 0.000 1.015 66 L CA -0.462 54.407 54.840 0.050 0.000 0.807 66 L CB 1.034 43.176 42.059 0.138 0.000 1.293 66 L HN 0.274 nan 8.230 nan 0.000 0.451 67 D N -0.140 120.303 120.400 0.071 0.000 2.386 67 D HA 0.179 4.813 4.640 -0.010 0.000 0.247 67 D C 0.524 176.845 176.300 0.036 0.000 1.336 67 D CA -0.467 53.559 54.000 0.043 0.000 0.976 67 D CB 1.260 42.075 40.800 0.025 0.000 1.257 67 D HN 0.386 nan 8.370 nan 0.000 0.570 68 R N 2.067 122.585 120.500 0.030 0.000 2.127 68 R HA -0.161 4.173 4.340 -0.010 0.000 0.238 68 R C 0.558 176.851 176.300 -0.012 0.000 1.134 68 R CA 1.552 57.658 56.100 0.010 0.000 0.975 68 R CB 0.395 30.701 30.300 0.011 0.000 0.865 68 R HN 0.340 nan 8.270 nan 0.000 0.447 69 E N -0.821 119.375 120.200 -0.006 0.000 2.481 69 E HA 0.023 4.367 4.350 -0.010 0.000 0.195 69 E C 1.218 177.808 176.600 -0.016 0.000 1.047 69 E CA 0.730 57.122 56.400 -0.013 0.000 0.867 69 E CB 0.392 30.087 29.700 -0.008 0.000 0.858 69 E HN 0.400 nan 8.360 nan 0.000 0.513 70 A N 0.298 123.111 122.820 -0.013 0.000 1.884 70 A HA 0.271 4.585 4.320 -0.010 0.000 0.212 70 A C 0.725 178.283 177.584 -0.043 0.000 1.265 70 A CA 0.480 52.508 52.037 -0.014 0.000 0.626 70 A CB 0.399 19.402 19.000 0.004 0.000 0.943 70 A HN 0.133 nan 8.150 nan 0.000 0.466 71 I N -1.430 119.098 120.570 -0.070 0.000 2.512 71 I HA 0.443 4.607 4.170 -0.010 0.000 0.287 71 I C 0.629 176.615 176.117 -0.218 0.000 1.069 71 I CA -0.376 60.807 61.300 -0.195 0.000 1.056 71 I CB 2.275 40.059 38.000 -0.359 0.000 1.229 71 I HN 0.211 nan 8.210 nan 0.000 0.429 72 A N 5.346 128.049 122.820 -0.195 0.000 2.147 72 A HA 0.219 4.533 4.320 -0.010 0.000 0.211 72 A C 0.731 178.226 177.584 -0.150 0.000 1.160 72 A CA 0.681 52.642 52.037 -0.127 0.000 0.781 72 A CB 0.286 19.239 19.000 -0.079 0.000 0.842 72 A HN 0.643 nan 8.150 nan 0.000 0.475 73 K N -0.532 119.704 120.400 -0.273 0.000 2.565 73 K HA 0.501 4.815 4.320 -0.010 0.000 0.251 73 K C -2.186 174.225 176.600 -0.315 0.000 0.956 73 K CA -0.509 55.660 56.287 -0.197 0.000 0.809 73 K CB 1.166 33.597 32.500 -0.114 0.000 1.267 73 K HN 0.182 nan 8.250 nan 0.000 0.438 74 Y N 3.388 123.666 120.300 -0.037 0.000 2.409 74 Y HA 0.497 5.042 4.550 -0.009 0.000 0.339 74 Y C 0.108 175.929 175.900 -0.132 0.000 1.033 74 Y CA -0.866 57.199 58.100 -0.059 0.000 1.094 74 Y CB 1.650 40.065 38.460 -0.075 0.000 1.210 74 Y HN 0.311 nan 8.280 nan 0.000 0.456 75 I N 5.022 125.614 120.570 0.038 0.000 2.382 75 I HA 0.388 4.552 4.170 -0.010 0.000 0.286 75 I C -0.861 175.195 176.117 -0.102 0.000 1.002 75 I CA -0.334 60.911 61.300 -0.092 0.000 1.135 75 I CB 0.845 38.789 38.000 -0.094 0.000 1.288 75 I HN 0.390 nan 8.210 nan 0.000 0.448 76 L N 5.758 126.846 121.223 -0.225 0.000 2.301 76 L HA 0.588 4.922 4.340 -0.010 0.000 0.264 76 L C -1.336 175.323 176.870 -0.352 0.000 1.016 76 L CA -1.037 53.706 54.840 -0.162 0.000 0.821 76 L CB 1.812 43.783 42.059 -0.145 0.000 1.346 76 L HN 0.338 nan 8.230 nan 0.000 0.429 77 Y N -0.316 119.994 120.300 0.016 0.000 2.409 77 Y HA 0.414 4.959 4.550 -0.009 0.000 0.343 77 Y C 0.307 176.191 175.900 -0.026 0.000 0.973 77 Y CA -0.638 57.437 58.100 -0.042 0.000 1.064 77 Y CB 2.366 40.803 38.460 -0.038 0.000 1.207 77 Y HN 0.563 nan 8.280 nan 0.000 0.452 78 S N 2.545 118.270 115.700 0.040 0.000 2.654 78 S HA 0.607 5.071 4.470 -0.010 0.000 0.283 78 S C -1.023 173.633 174.600 0.094 0.000 1.180 78 S CA -0.708 57.576 58.200 0.140 0.000 1.021 78 S CB 1.157 64.394 63.200 0.061 0.000 1.018 78 S HN 0.686 nan 8.310 nan 0.000 0.532 79 H N -0.182 119.140 119.070 0.421 0.000 2.768 79 H HA 0.684 5.234 4.556 -0.010 0.000 0.371 79 H C -0.995 174.520 175.328 0.311 0.000 1.151 79 H CA -0.835 55.415 56.048 0.336 0.000 1.165 79 H CB 2.157 32.038 29.762 0.199 0.000 1.722 79 H HN 0.925 nan 8.280 nan 0.000 0.543 80 A N 2.732 125.673 122.820 0.201 0.000 2.457 80 A HA 0.521 4.835 4.320 -0.010 0.000 0.283 80 A C -1.013 176.513 177.584 -0.097 0.000 1.166 80 A CA -0.516 51.486 52.037 -0.058 0.000 0.740 80 A CB 0.662 19.482 19.000 -0.300 0.000 1.181 80 A HN 0.310 nan 8.150 nan 0.000 0.446 81 V N 2.572 122.445 119.914 -0.069 0.000 2.540 81 V HA 0.554 4.668 4.120 -0.010 0.000 0.302 81 V C 0.710 176.794 176.094 -0.017 0.000 1.035 81 V CA -0.387 61.891 62.300 -0.036 0.000 0.873 81 V CB 1.916 33.732 31.823 -0.012 0.000 0.992 81 V HN 1.062 nan 8.190 nan 0.000 0.428 82 S N 2.637 118.320 115.700 -0.028 0.000 2.608 82 S HA 0.135 4.599 4.470 -0.010 0.000 0.261 82 S C 1.400 176.016 174.600 0.026 0.000 1.314 82 S CA 0.092 58.298 58.200 0.010 0.000 0.992 82 S CB 1.029 64.218 63.200 -0.018 0.000 0.935 82 S HN 1.050 nan 8.310 nan 0.000 0.564 83 S N 0.719 116.461 115.700 0.070 0.000 2.474 83 S HA -0.174 4.290 4.470 -0.010 0.000 0.235 83 S C 1.358 175.938 174.600 -0.034 0.000 0.997 83 S CA 0.834 59.042 58.200 0.014 0.000 0.949 83 S CB -0.993 62.269 63.200 0.103 0.000 0.766 83 S HN 0.907 nan 8.310 nan 0.000 0.517 84 N N 1.906 120.593 118.700 -0.021 0.000 2.571 84 N HA 0.129 4.863 4.740 -0.010 0.000 0.189 84 N C 1.202 176.686 175.510 -0.044 0.000 1.154 84 N CA 0.821 53.852 53.050 -0.030 0.000 0.907 84 N CB -0.994 37.480 38.487 -0.021 0.000 0.977 84 N HN 0.623 nan 8.380 nan 0.000 0.449 85 G N -0.853 107.913 108.800 -0.057 0.000 2.160 85 G HA2 -0.239 3.715 3.960 -0.010 0.000 0.244 85 G HA3 -0.239 3.715 3.960 -0.010 0.000 0.244 85 G C -0.768 174.104 174.900 -0.046 0.000 1.022 85 G CA 0.137 45.199 45.100 -0.062 0.000 0.741 85 G HN 0.418 nan 8.290 nan 0.000 0.508 86 E N -0.064 120.111 120.200 -0.041 0.000 2.171 86 E HA 0.656 5.000 4.350 -0.010 0.000 0.271 86 E C 0.591 177.166 176.600 -0.041 0.000 0.916 86 E CA 0.016 56.393 56.400 -0.037 0.000 0.774 86 E CB 1.536 31.214 29.700 -0.036 0.000 1.128 86 E HN 0.797 nan 8.360 nan 0.000 0.403 87 A N 2.420 125.220 122.820 -0.034 0.000 2.546 87 A HA 0.057 4.371 4.320 -0.010 0.000 0.243 87 A C 0.961 178.499 177.584 -0.076 0.000 1.063 87 A CA -0.011 52.004 52.037 -0.038 0.000 0.757 87 A CB 0.379 19.376 19.000 -0.006 0.000 0.991 87 A HN 0.459 nan 8.150 nan 0.000 0.503 88 V N 2.062 121.902 119.914 -0.123 0.000 3.643 88 V HA 0.222 4.336 4.120 -0.010 0.000 0.280 88 V C 0.127 176.058 176.094 -0.272 0.000 1.351 88 V CA 0.833 63.032 62.300 -0.168 0.000 1.073 88 V CB -0.402 31.322 31.823 -0.165 0.000 0.863 88 V HN 0.848 nan 8.190 nan 0.000 0.436 89 E N 0.307 120.312 120.200 -0.325 0.000 2.383 89 E HA 0.352 4.696 4.350 -0.010 0.000 0.275 89 E C -1.527 174.957 176.600 -0.193 0.000 0.918 89 E CA -0.658 55.465 56.400 -0.462 0.000 0.764 89 E CB 1.688 30.670 29.700 -1.196 0.000 1.252 89 E HN 0.125 nan 8.360 nan 0.000 0.449 90 D N 2.531 122.881 120.400 -0.082 0.000 2.425 90 D HA 0.156 4.790 4.640 -0.010 0.000 0.247 90 D C -2.188 174.236 176.300 0.207 0.000 1.147 90 D CA -1.065 52.972 54.000 0.061 0.000 0.879 90 D CB 0.295 41.146 40.800 0.085 0.000 1.179 90 D HN -0.083 nan 8.370 nan 0.000 0.456 91 P HA -0.029 nan 4.420 nan 0.000 0.264 91 P C -0.250 177.205 177.300 0.260 0.000 1.183 91 P CA 0.270 63.404 63.100 0.057 0.000 0.763 91 P CB 0.402 31.972 31.700 -0.216 0.000 0.807 92 M N 2.706 122.472 119.600 0.277 0.000 2.149 92 M HA 0.200 4.674 4.480 -0.010 0.000 0.342 92 M C 0.122 176.411 176.300 -0.018 0.000 1.068 92 M CA -0.580 54.767 55.300 0.079 0.000 0.991 92 M CB 0.829 33.180 32.600 -0.415 0.000 1.596 92 M HN 0.256 nan 8.290 nan 0.000 0.439 93 E N 5.427 125.559 120.200 -0.113 0.000 2.324 93 E HA 0.218 4.562 4.350 -0.010 0.000 0.271 93 E C -1.456 174.897 176.600 -0.412 0.000 1.028 93 E CA -0.020 56.024 56.400 -0.594 0.000 0.890 93 E CB 0.588 30.041 29.700 -0.412 0.000 1.004 93 E HN 0.691 nan 8.360 nan 0.000 0.431 94 I N 4.910 125.215 120.570 -0.441 0.000 2.382 94 I HA 0.202 4.366 4.170 -0.010 0.000 0.286 94 I C -0.674 175.273 176.117 -0.283 0.000 1.002 94 I CA -0.947 60.159 61.300 -0.322 0.000 1.135 94 I CB 1.807 39.626 38.000 -0.303 0.000 1.288 94 I HN 0.223 nan 8.210 nan 0.000 0.448 95 V N 7.630 127.414 119.914 -0.217 0.000 2.350 95 V HA 0.418 4.532 4.120 -0.010 0.000 0.276 95 V C 0.093 176.107 176.094 -0.133 0.000 1.028 95 V CA -0.328 61.877 62.300 -0.159 0.000 0.860 95 V CB 1.393 33.142 31.823 -0.122 0.000 0.990 95 V HN 0.483 nan 8.190 nan 0.000 0.453 96 I N 4.182 124.687 120.570 -0.108 0.000 2.355 96 I HA 0.345 4.509 4.170 -0.010 0.000 0.288 96 I C 0.289 176.434 176.117 0.048 0.000 0.999 96 I CA -0.086 61.175 61.300 -0.065 0.000 1.163 96 I CB 1.757 39.628 38.000 -0.215 0.000 1.316 96 I HN 0.460 nan 8.210 nan 0.000 0.454 97 T N 5.877 120.452 114.554 0.035 0.000 2.767 97 T HA 0.348 4.692 4.350 -0.010 0.000 0.288 97 T C 0.021 174.771 174.700 0.082 0.000 0.963 97 T CA -0.404 61.719 62.100 0.037 0.000 1.019 97 T CB 1.366 70.236 68.868 0.005 0.000 0.923 97 T HN 0.176 nan 8.240 nan 0.000 0.468 98 V N 5.163 125.127 119.914 0.083 0.000 2.385 98 V HA 0.333 4.447 4.120 -0.010 0.000 0.269 98 V C 1.017 177.144 176.094 0.055 0.000 1.043 98 V CA -0.876 61.486 62.300 0.104 0.000 0.906 98 V CB 0.698 32.590 31.823 0.115 0.000 0.995 98 V HN 1.072 nan 8.190 nan 0.000 0.467 99 T N 0.833 115.420 114.554 0.056 0.000 2.913 99 T HA 0.408 4.752 4.350 -0.010 0.000 0.287 99 T C -0.341 174.379 174.700 0.033 0.000 1.008 99 T CA -0.718 61.403 62.100 0.034 0.000 1.067 99 T CB 1.534 70.422 68.868 0.032 0.000 0.996 99 T HN 0.637 nan 8.240 nan 0.000 0.513 100 D N 0.636 121.048 120.400 0.019 0.000 2.313 100 D HA 0.269 4.903 4.640 -0.010 0.000 0.247 100 D C -0.333 175.980 176.300 0.021 0.000 1.094 100 D CA -0.238 53.772 54.000 0.016 0.000 0.925 100 D CB 0.728 41.530 40.800 0.003 0.000 1.188 100 D HN 0.381 nan 8.370 nan 0.000 0.430 101 Q N 1.593 121.405 119.800 0.021 0.000 2.387 101 Q HA 0.257 4.591 4.340 -0.010 0.000 0.273 101 Q C -0.860 175.149 176.000 0.015 0.000 1.089 101 Q CA -0.878 54.937 55.803 0.021 0.000 0.824 101 Q CB 1.543 30.296 28.738 0.025 0.000 1.367 101 Q HN 0.436 nan 8.270 nan 0.000 0.443 102 N N 2.410 121.119 118.700 0.015 0.000 2.671 102 N HA -0.035 4.699 4.740 -0.010 0.000 0.274 102 N C -0.471 175.043 175.510 0.007 0.000 1.188 102 N CA 0.193 53.248 53.050 0.009 0.000 1.065 102 N CB 0.141 38.635 38.487 0.012 0.000 1.415 102 N HN 0.426 nan 8.380 nan 0.000 0.511 103 D N 0.190 120.594 120.400 0.005 0.000 2.513 103 D HA 0.069 4.703 4.640 -0.010 0.000 0.222 103 D C -0.734 175.567 176.300 0.001 0.000 1.210 103 D CA -0.161 53.843 54.000 0.006 0.000 0.825 103 D CB -0.248 40.559 40.800 0.011 0.000 1.037 103 D HN 0.171 nan 8.370 nan 0.000 0.506 104 N N 1.233 119.931 118.700 -0.005 0.000 2.399 104 N HA 0.243 4.977 4.740 -0.010 0.000 0.284 104 N C -0.440 175.058 175.510 -0.019 0.000 1.025 104 N CA -0.515 52.529 53.050 -0.010 0.000 0.885 104 N CB 2.237 40.717 38.487 -0.012 0.000 1.339 104 N HN 0.001 nan 8.380 nan 0.000 0.487 105 R N 1.585 122.074 120.500 -0.018 0.000 2.643 105 R HA 0.218 4.552 4.340 -0.010 0.000 0.270 105 R C -2.111 174.157 176.300 -0.053 0.000 1.061 105 R CA -1.045 55.036 56.100 -0.030 0.000 1.107 105 R CB -0.196 30.095 30.300 -0.015 0.000 0.999 105 R HN 0.266 nan 8.270 nan 0.000 0.460 106 P HA -0.026 nan 4.420 nan 0.000 0.271 106 P C -0.978 176.240 177.300 -0.137 0.000 1.244 106 P CA 0.007 63.020 63.100 -0.144 0.000 0.793 106 P CB 0.529 32.084 31.700 -0.242 0.000 0.984 107 E N 0.271 120.385 120.200 -0.144 0.000 2.274 107 E HA 0.338 4.682 4.350 -0.010 0.000 0.269 107 E C -1.167 175.423 176.600 -0.016 0.000 0.891 107 E CA -0.587 55.785 56.400 -0.046 0.000 0.784 107 E CB 0.594 30.299 29.700 0.008 0.000 1.225 107 E HN 0.130 nan 8.360 nan 0.000 0.412 108 F N 1.663 121.700 119.950 0.145 0.000 2.459 108 F HA 0.034 4.556 4.527 -0.008 0.000 0.346 108 F C 2.123 178.042 175.800 0.199 0.000 1.128 108 F CA 0.466 58.616 58.000 0.251 0.000 1.268 108 F CB 1.216 40.432 39.000 0.360 0.000 1.161 108 F HN 0.564 nan 8.300 nan 0.000 0.583 109 T N -1.013 113.830 114.554 0.482 0.000 2.962 109 T HA -0.043 4.301 4.350 -0.010 0.000 0.270 109 T C 0.403 175.118 174.700 0.025 0.000 1.088 109 T CA 0.891 63.130 62.100 0.232 0.000 1.127 109 T CB -0.206 68.808 68.868 0.243 0.000 0.883 109 T HN 0.614 nan 8.240 nan 0.000 0.493 110 Q N -0.628 119.065 119.800 -0.178 0.000 2.484 110 Q HA 0.452 4.786 4.340 -0.010 0.000 0.285 110 Q C 0.270 176.081 176.000 -0.315 0.000 1.097 110 Q CA -0.740 54.764 55.803 -0.498 0.000 0.802 110 Q CB 2.167 30.267 28.738 -1.063 0.000 1.444 110 Q HN 0.142 nan 8.270 nan 0.000 0.429 111 E N -0.212 119.859 120.200 -0.214 0.000 2.230 111 E HA 0.050 4.394 4.350 -0.010 0.000 0.192 111 E C -0.376 176.158 176.600 -0.109 0.000 0.987 111 E CA 0.556 56.904 56.400 -0.086 0.000 0.841 111 E CB 0.753 30.424 29.700 -0.049 0.000 0.783 111 E HN 0.157 nan 8.360 nan 0.000 0.481 112 V N 1.449 121.231 119.914 -0.221 0.000 2.610 112 V HA 0.244 4.358 4.120 -0.010 0.000 0.298 112 V C -1.070 174.892 176.094 -0.220 0.000 1.067 112 V CA -0.680 61.547 62.300 -0.121 0.000 0.894 112 V CB 1.037 32.812 31.823 -0.081 0.000 1.015 112 V HN -0.002 nan 8.190 nan 0.000 0.432 113 F N 2.225 122.111 119.950 -0.105 0.000 2.432 113 F HA 0.736 5.257 4.527 -0.010 0.000 0.329 113 F C 0.498 176.246 175.800 -0.087 0.000 1.076 113 F CA -0.596 57.348 58.000 -0.092 0.000 1.018 113 F CB 1.656 40.584 39.000 -0.120 0.000 1.201 113 F HN 0.395 nan 8.300 nan 0.000 0.489 114 E N -0.129 120.138 120.200 0.111 0.000 2.293 114 E HA 0.725 5.069 4.350 -0.010 0.000 0.270 114 E C -0.466 176.146 176.600 0.021 0.000 0.879 114 E CA -0.657 55.765 56.400 0.036 0.000 0.756 114 E CB 2.309 32.015 29.700 0.009 0.000 1.208 114 E HN 0.781 nan 8.360 nan 0.000 0.428 115 G N 0.268 109.060 108.800 -0.013 0.000 2.687 115 G HA2 0.643 4.597 3.960 -0.010 0.000 0.291 115 G HA3 0.643 4.597 3.960 -0.010 0.000 0.291 115 G C -1.308 173.580 174.900 -0.021 0.000 1.420 115 G CA -0.625 44.458 45.100 -0.028 0.000 0.796 115 G HN 0.544 nan 8.290 nan 0.000 0.485 116 S N -2.080 113.614 115.700 -0.011 0.000 2.556 116 S HA 0.813 5.277 4.470 -0.010 0.000 0.271 116 S C -1.485 173.134 174.600 0.032 0.000 1.135 116 S CA -0.816 57.395 58.200 0.017 0.000 0.858 116 S CB 1.851 65.065 63.200 0.024 0.000 1.114 116 S HN 1.743 nan 8.310 nan 0.000 0.468 117 V N 0.573 120.530 119.914 0.072 0.000 2.971 117 V HA 0.843 4.957 4.120 -0.010 0.000 0.309 117 V C -0.368 175.780 176.094 0.089 0.000 1.130 117 V CA -0.523 61.833 62.300 0.092 0.000 0.964 117 V CB 1.851 33.770 31.823 0.160 0.000 1.029 117 V HN 1.598 nan 8.190 nan 0.000 0.427 118 A N 3.697 126.558 122.820 0.069 0.000 2.409 118 A HA 0.409 4.723 4.320 -0.010 0.000 0.267 118 A C 1.063 178.686 177.584 0.065 0.000 1.127 118 A CA 0.400 52.472 52.037 0.058 0.000 0.795 118 A CB 0.174 19.198 19.000 0.040 0.000 1.061 118 A HN 1.206 nan 8.150 nan 0.000 0.502 119 E N 2.897 123.137 120.200 0.066 0.000 2.273 119 E HA -0.183 4.161 4.350 -0.010 0.000 0.198 119 E C 1.330 177.954 176.600 0.039 0.000 1.002 119 E CA 1.395 57.832 56.400 0.062 0.000 0.828 119 E CB -0.272 29.465 29.700 0.062 0.000 0.747 119 E HN 0.659 nan 8.360 nan 0.000 0.491 120 G N 1.254 110.074 108.800 0.033 0.000 2.650 120 G HA2 0.063 4.017 3.960 -0.010 0.000 0.214 120 G HA3 0.063 4.017 3.960 -0.010 0.000 0.214 120 G C 0.708 175.620 174.900 0.020 0.000 1.136 120 G CA 0.118 45.232 45.100 0.023 0.000 0.789 120 G HN 0.487 nan 8.290 nan 0.000 0.536 121 A N 0.736 123.572 122.820 0.027 0.000 2.580 121 A HA 0.371 4.685 4.320 -0.010 0.000 0.244 121 A C 0.885 178.477 177.584 0.014 0.000 1.045 121 A CA 0.241 52.293 52.037 0.025 0.000 0.761 121 A CB -0.175 18.850 19.000 0.041 0.000 0.962 121 A HN 1.131 nan 8.150 nan 0.000 0.512 122 V N 1.756 121.677 119.914 0.012 0.000 2.637 122 V HA 0.375 4.489 4.120 -0.010 0.000 0.296 122 V C -2.350 173.745 176.094 0.002 0.000 1.046 122 V CA -1.974 60.330 62.300 0.005 0.000 1.066 122 V CB 0.084 31.910 31.823 0.006 0.000 0.968 122 V HN 0.728 nan 8.190 nan 0.000 0.483 123 P HA 0.222 nan 4.420 nan 0.000 0.263 123 P C 1.011 178.311 177.300 -0.001 0.000 1.168 123 P CA 1.947 65.039 63.100 -0.012 0.000 0.759 123 P CB 0.472 32.162 31.700 -0.016 0.000 0.782 124 G N 1.195 109.998 108.800 0.006 0.000 2.176 124 G HA2 -0.200 3.754 3.960 -0.010 0.000 0.232 124 G HA3 -0.200 3.754 3.960 -0.010 0.000 0.232 124 G C 0.218 175.129 174.900 0.018 0.000 0.986 124 G CA -0.097 45.010 45.100 0.012 0.000 0.643 124 G HN 0.598 nan 8.290 nan 0.000 0.522 125 T N 2.280 116.848 114.554 0.024 0.000 2.779 125 T HA 0.495 4.839 4.350 -0.010 0.000 0.296 125 T C 0.790 175.512 174.700 0.036 0.000 0.938 125 T CA 0.517 62.634 62.100 0.028 0.000 1.119 125 T CB 1.290 70.178 68.868 0.034 0.000 0.891 125 T HN 0.302 nan 8.240 nan 0.000 0.526 126 S N 2.423 118.135 115.700 0.021 0.000 2.549 126 S HA 0.123 4.587 4.470 -0.010 0.000 0.286 126 S C 1.247 175.854 174.600 0.012 0.000 1.314 126 S CA -0.695 57.511 58.200 0.011 0.000 1.062 126 S CB 0.746 63.946 63.200 -0.001 0.000 0.865 126 S HN 0.543 nan 8.310 nan 0.000 0.498 127 V N 3.360 123.272 119.914 -0.004 0.000 2.840 127 V HA 0.341 4.455 4.120 -0.010 0.000 0.234 127 V C 0.355 176.421 176.094 -0.047 0.000 1.159 127 V CA 0.761 63.050 62.300 -0.019 0.000 1.194 127 V CB -0.152 31.648 31.823 -0.038 0.000 0.971 127 V HN 0.920 nan 8.190 nan 0.000 0.494 128 M N -1.129 118.424 119.600 -0.078 0.000 3.084 128 M HA 0.562 5.036 4.480 -0.010 0.000 0.273 128 M C -1.414 174.814 176.300 -0.120 0.000 1.242 128 M CA -0.796 54.455 55.300 -0.083 0.000 0.819 128 M CB 2.387 34.931 32.600 -0.095 0.000 1.625 128 M HN -0.098 nan 8.290 nan 0.000 0.493 129 K N 1.574 121.899 120.400 -0.125 0.000 2.378 129 K HA 0.749 5.063 4.320 -0.010 0.000 0.252 129 K C -1.361 175.037 176.600 -0.336 0.000 0.931 129 K CA -0.790 55.378 56.287 -0.199 0.000 0.794 129 K CB 2.485 34.908 32.500 -0.128 0.000 1.181 129 K HN 0.733 nan 8.250 nan 0.000 0.425 130 V N -0.022 119.557 119.914 -0.558 0.000 2.850 130 V HA 0.803 4.917 4.120 -0.010 0.000 0.315 130 V C -0.684 175.088 176.094 -0.536 0.000 1.064 130 V CA -0.546 61.170 62.300 -0.974 0.000 0.979 130 V CB 1.462 32.641 31.823 -1.073 0.000 1.039 130 V HN 0.868 nan 8.190 nan 0.000 0.452 131 S N 0.630 116.234 115.700 -0.160 0.000 2.537 131 S HA 0.955 5.419 4.470 -0.010 0.000 0.270 131 S C -0.537 174.341 174.600 0.464 0.000 1.142 131 S CA -0.205 58.107 58.200 0.186 0.000 0.870 131 S CB 1.444 64.739 63.200 0.159 0.000 1.112 131 S HN 2.066 nan 8.310 nan 0.000 0.466 132 A N 1.260 124.265 122.820 0.308 0.000 2.556 132 A HA 0.988 5.302 4.320 -0.010 0.000 0.294 132 A C -0.214 177.380 177.584 0.017 0.000 1.091 132 A CA -0.655 51.397 52.037 0.025 0.000 0.704 132 A CB 1.525 20.233 19.000 -0.486 0.000 1.300 132 A HN 1.501 nan 8.150 nan 0.000 0.406 133 T N -1.481 113.057 114.554 -0.026 0.000 2.916 133 T HA 0.740 5.084 4.350 -0.010 0.000 0.292 133 T C -1.430 173.233 174.700 -0.062 0.000 1.064 133 T CA -0.610 61.476 62.100 -0.023 0.000 1.011 133 T CB 2.056 70.930 68.868 0.009 0.000 1.152 133 T HN 0.533 nan 8.240 nan 0.000 0.510 134 D N -0.184 120.185 120.400 -0.052 0.000 2.696 134 D HA 0.505 5.139 4.640 -0.010 0.000 0.251 134 D C 0.760 177.039 176.300 -0.034 0.000 1.188 134 D CA -0.664 53.303 54.000 -0.055 0.000 0.876 134 D CB 2.098 42.856 40.800 -0.069 0.000 1.334 134 D HN 0.687 nan 8.370 nan 0.000 0.540 135 A N 3.831 126.635 122.820 -0.026 0.000 2.119 135 A HA -0.030 4.284 4.320 -0.010 0.000 0.217 135 A C 0.866 178.439 177.584 -0.020 0.000 1.153 135 A CA 0.680 52.705 52.037 -0.019 0.000 0.692 135 A CB -0.013 18.979 19.000 -0.013 0.000 0.799 135 A HN 0.547 nan 8.150 nan 0.000 0.458 136 D N 0.282 120.668 120.400 -0.022 0.000 2.380 136 D HA 0.112 4.746 4.640 -0.010 0.000 0.254 136 D C -0.355 175.929 176.300 -0.026 0.000 1.288 136 D CA -0.032 53.957 54.000 -0.019 0.000 1.008 136 D CB 0.206 40.996 40.800 -0.015 0.000 1.099 136 D HN 0.161 nan 8.370 nan 0.000 0.537 137 D N 0.309 120.693 120.400 -0.027 0.000 2.402 137 D HA -0.002 4.632 4.640 -0.010 0.000 0.235 137 D C 0.258 176.523 176.300 -0.059 0.000 1.226 137 D CA -0.185 53.791 54.000 -0.038 0.000 0.918 137 D CB 0.395 41.175 40.800 -0.033 0.000 1.043 137 D HN 0.121 nan 8.370 nan 0.000 0.506 138 D N 2.471 122.835 120.400 -0.060 0.000 2.347 138 D HA -0.065 4.569 4.640 -0.010 0.000 0.213 138 D C 1.667 177.905 176.300 -0.103 0.000 0.985 138 D CA 0.337 54.289 54.000 -0.080 0.000 0.879 138 D CB 0.555 41.319 40.800 -0.059 0.000 0.919 138 D HN 0.240 nan 8.370 nan 0.000 0.526 139 V N 0.592 120.456 119.914 -0.085 0.000 2.323 139 V HA -0.090 4.024 4.120 -0.010 0.000 0.244 139 V C 1.913 177.938 176.094 -0.115 0.000 1.041 139 V CA 1.389 63.637 62.300 -0.087 0.000 1.025 139 V CB -0.294 31.493 31.823 -0.060 0.000 0.656 139 V HN 0.289 nan 8.190 nan 0.000 0.451 140 N N -0.367 118.268 118.700 -0.109 0.000 2.414 140 N HA 0.040 4.774 4.740 -0.010 0.000 0.177 140 N C 0.963 176.379 175.510 -0.157 0.000 1.062 140 N CA 0.993 53.977 53.050 -0.111 0.000 0.890 140 N CB 0.688 39.138 38.487 -0.063 0.000 1.070 140 N HN 0.660 nan 8.380 nan 0.000 0.454 141 T N -2.961 111.487 114.554 -0.177 0.000 2.773 141 T HA 0.398 4.742 4.350 -0.010 0.000 0.278 141 T C 0.035 174.548 174.700 -0.312 0.000 1.011 141 T CA -0.541 61.460 62.100 -0.165 0.000 1.014 141 T CB 0.897 69.747 68.868 -0.029 0.000 1.293 141 T HN -0.033 nan 8.240 nan 0.000 0.554 142 Y N -0.047 120.242 120.300 -0.019 0.000 2.507 142 Y HA 0.344 4.892 4.550 -0.002 0.000 0.254 142 Y C 1.970 177.850 175.900 -0.032 0.000 1.171 142 Y CA -0.690 57.394 58.100 -0.025 0.000 1.238 142 Y CB -0.092 38.353 38.460 -0.024 0.000 1.148 142 Y HN 0.485 nan 8.280 nan 0.000 0.525 143 N N 0.759 119.505 118.700 0.078 0.000 2.585 143 N HA -0.056 4.678 4.740 -0.010 0.000 0.188 143 N C 1.201 176.713 175.510 0.003 0.000 1.102 143 N CA 0.996 54.069 53.050 0.037 0.000 0.920 143 N CB 0.128 38.627 38.487 0.020 0.000 0.963 143 N HN 0.347 nan 8.380 nan 0.000 0.447 144 A N -0.933 121.881 122.820 -0.009 0.000 2.609 144 A HA 0.586 4.900 4.320 -0.010 0.000 0.286 144 A C 0.309 177.870 177.584 -0.039 0.000 1.138 144 A CA -0.350 51.666 52.037 -0.035 0.000 0.960 144 A CB 0.233 19.208 19.000 -0.041 0.000 1.208 144 A HN 0.105 nan 8.150 nan 0.000 0.541 145 A N 0.877 123.693 122.820 -0.006 0.000 2.316 145 A HA 0.645 4.959 4.320 -0.010 0.000 0.311 145 A C -0.169 177.383 177.584 -0.054 0.000 1.339 145 A CA -0.122 51.917 52.037 0.003 0.000 0.960 145 A CB -0.385 18.681 19.000 0.109 0.000 1.152 145 A HN 0.416 nan 8.150 nan 0.000 0.547 146 I N 2.210 122.707 120.570 -0.121 0.000 2.396 146 I HA 0.496 4.660 4.170 -0.010 0.000 0.292 146 I C 0.614 176.547 176.117 -0.307 0.000 0.999 146 I CA -0.023 61.115 61.300 -0.270 0.000 1.310 146 I CB 1.785 39.542 38.000 -0.405 0.000 1.404 146 I HN 0.662 nan 8.210 nan 0.000 0.496 147 A N 6.342 128.964 122.820 -0.331 0.000 2.356 147 A HA 0.700 5.014 4.320 -0.010 0.000 0.310 147 A C -1.440 175.972 177.584 -0.287 0.000 1.075 147 A CA -0.395 51.502 52.037 -0.234 0.000 0.746 147 A CB 0.658 19.608 19.000 -0.084 0.000 1.221 147 A HN 0.560 nan 8.150 nan 0.000 0.443 148 Y N 1.268 121.577 120.300 0.016 0.000 2.320 148 Y HA 0.567 5.110 4.550 -0.011 0.000 0.334 148 Y C 1.117 177.042 175.900 0.042 0.000 1.055 148 Y CA 0.098 58.226 58.100 0.046 0.000 1.143 148 Y CB 1.989 40.478 38.460 0.049 0.000 1.193 148 Y HN 0.738 nan 8.280 nan 0.000 0.477 149 T N 0.381 115.055 114.554 0.200 0.000 2.906 149 T HA 0.731 5.075 4.350 -0.010 0.000 0.295 149 T C -0.775 173.994 174.700 0.115 0.000 1.075 149 T CA -0.879 61.296 62.100 0.125 0.000 1.005 149 T CB 1.500 70.417 68.868 0.082 0.000 1.136 149 T HN 0.417 nan 8.240 nan 0.000 0.498 150 I N 2.088 122.704 120.570 0.077 0.000 2.353 150 I HA 0.306 4.470 4.170 -0.010 0.000 0.293 150 I C 0.951 177.102 176.117 0.056 0.000 0.992 150 I CA -0.641 60.694 61.300 0.058 0.000 1.268 150 I CB 1.762 39.790 38.000 0.047 0.000 1.387 150 I HN 0.529 nan 8.210 nan 0.000 0.478 151 V N 3.577 123.523 119.914 0.053 0.000 2.403 151 V HA 0.046 4.160 4.120 -0.010 0.000 0.239 151 V C 0.707 176.827 176.094 0.043 0.000 1.041 151 V CA 1.007 63.336 62.300 0.049 0.000 1.051 151 V CB 0.231 32.085 31.823 0.052 0.000 0.704 151 V HN 0.858 nan 8.190 nan 0.000 0.472 152 S N -0.770 114.955 115.700 0.042 0.000 2.661 152 S HA 0.670 5.134 4.470 -0.010 0.000 0.285 152 S C -0.983 173.651 174.600 0.056 0.000 1.138 152 S CA -0.629 57.597 58.200 0.044 0.000 0.855 152 S CB 2.583 65.806 63.200 0.038 0.000 1.136 152 S HN 0.340 nan 8.310 nan 0.000 0.484 153 Q N 0.188 120.028 119.800 0.068 0.000 2.347 153 Q HA 0.558 4.892 4.340 -0.010 0.000 0.271 153 Q C -2.329 173.735 176.000 0.108 0.000 1.064 153 Q CA -0.359 55.510 55.803 0.108 0.000 0.800 153 Q CB 2.024 30.832 28.738 0.117 0.000 1.304 153 Q HN 0.836 nan 8.270 nan 0.000 0.438 154 D N 4.720 125.202 120.400 0.137 0.000 2.855 154 D HA 0.441 5.075 4.640 -0.010 0.000 0.241 154 D C -2.576 173.754 176.300 0.050 0.000 1.277 154 D CA -1.493 52.555 54.000 0.079 0.000 0.918 154 D CB 2.053 42.877 40.800 0.040 0.000 1.462 154 D HN 0.246 nan 8.370 nan 0.000 0.559 155 P HA 0.209 nan 4.420 nan 0.000 0.277 155 P C -0.359 176.938 177.300 -0.004 0.000 1.271 155 P CA -0.288 62.780 63.100 -0.054 0.000 0.795 155 P CB 0.820 32.424 31.700 -0.160 0.000 1.101 156 E N -0.294 119.876 120.200 -0.050 0.000 2.311 156 E HA 0.216 4.560 4.350 -0.010 0.000 0.198 156 E C -0.341 176.190 176.600 -0.115 0.000 1.115 156 E CA -0.056 56.323 56.400 -0.035 0.000 1.140 156 E CB -0.400 29.293 29.700 -0.011 0.000 1.204 156 E HN 0.302 nan 8.360 nan 0.000 0.446 157 L N 0.144 121.213 121.223 -0.256 0.000 2.341 157 L HA 0.364 4.698 4.340 -0.010 0.000 0.267 157 L C -1.669 174.922 176.870 -0.465 0.000 1.009 157 L CA -2.244 52.291 54.840 -0.507 0.000 0.819 157 L CB 1.728 43.136 42.059 -1.085 0.000 1.323 157 L HN -0.128 nan 8.230 nan 0.000 0.425 158 P HA -0.103 nan 4.420 nan 0.000 0.228 158 P C -0.532 176.750 177.300 -0.030 0.000 1.151 158 P CA 1.334 64.371 63.100 -0.105 0.000 0.770 158 P CB -0.133 31.607 31.700 0.067 0.000 0.786 159 H N -3.609 115.405 119.070 -0.093 0.000 2.902 159 H HA 0.384 4.933 4.556 -0.010 0.000 0.297 159 H C 0.611 175.893 175.328 -0.078 0.000 1.406 159 H CA -1.024 54.979 56.048 -0.075 0.000 1.134 159 H CB 0.173 29.899 29.762 -0.059 0.000 1.833 159 H HN -0.290 nan 8.280 nan 0.000 0.527 160 K N -0.293 120.189 120.400 0.138 0.000 2.426 160 K HA 0.176 4.490 4.320 -0.010 0.000 0.193 160 K C -0.447 176.183 176.600 0.050 0.000 1.028 160 K CA 0.286 56.603 56.287 0.051 0.000 1.047 160 K CB 0.163 32.695 32.500 0.053 0.000 0.821 160 K HN 0.395 nan 8.250 nan 0.000 0.513 161 N N 1.382 120.171 118.700 0.148 0.000 2.914 161 N HA 0.128 4.862 4.740 -0.010 0.000 0.304 161 N C 0.155 175.637 175.510 -0.047 0.000 1.727 161 N CA -0.138 52.949 53.050 0.062 0.000 0.986 161 N CB 1.037 39.573 38.487 0.082 0.000 1.297 161 N HN 0.132 nan 8.380 nan 0.000 0.490 162 M N -0.398 119.002 119.600 -0.334 0.000 2.254 162 M HA 0.117 4.591 4.480 -0.010 0.000 0.265 162 M C 0.158 175.976 176.300 -0.803 0.000 1.066 162 M CA 1.150 56.007 55.300 -0.738 0.000 1.123 162 M CB -0.408 31.465 32.600 -1.211 0.000 1.388 162 M HN 0.092 nan 8.290 nan 0.000 0.425 163 F N -1.573 118.274 119.950 -0.172 0.000 2.618 163 F HA 0.561 5.082 4.527 -0.010 0.000 0.332 163 F C 0.450 176.208 175.800 -0.069 0.000 1.061 163 F CA -0.888 57.037 58.000 -0.124 0.000 0.974 163 F CB 1.445 40.356 39.000 -0.147 0.000 1.310 163 F HN -0.312 nan 8.300 nan 0.000 0.491 164 T N 0.104 114.755 114.554 0.160 0.000 2.843 164 T HA 0.647 4.991 4.350 -0.010 0.000 0.302 164 T C -2.096 172.636 174.700 0.054 0.000 1.232 164 T CA -0.607 61.542 62.100 0.082 0.000 1.009 164 T CB 1.758 70.656 68.868 0.050 0.000 1.254 164 T HN 0.551 nan 8.240 nan 0.000 0.504 165 V N 4.061 123.997 119.914 0.036 0.000 2.531 165 V HA 0.551 4.665 4.120 -0.010 0.000 0.301 165 V C -0.296 175.816 176.094 0.030 0.000 1.034 165 V CA -0.991 61.315 62.300 0.010 0.000 0.865 165 V CB 1.753 33.577 31.823 0.001 0.000 0.995 165 V HN 0.939 nan 8.190 nan 0.000 0.424 166 N N 5.610 124.317 118.700 0.012 0.000 2.452 166 N HA 0.078 4.812 4.740 -0.010 0.000 0.266 166 N C 1.328 176.894 175.510 0.094 0.000 1.209 166 N CA 0.184 53.256 53.050 0.036 0.000 0.929 166 N CB 0.974 39.471 38.487 0.016 0.000 1.063 166 N HN 0.836 nan 8.380 nan 0.000 0.472 167 R N 2.684 123.250 120.500 0.110 0.000 2.237 167 R HA -0.048 4.286 4.340 -0.010 0.000 0.219 167 R C -0.085 176.339 176.300 0.207 0.000 1.080 167 R CA 0.954 57.151 56.100 0.161 0.000 0.995 167 R CB 0.115 30.468 30.300 0.088 0.000 0.875 167 R HN 0.423 nan 8.270 nan 0.000 0.462 168 D N 0.882 121.378 120.400 0.161 0.000 2.259 168 D HA -0.075 4.559 4.640 -0.010 0.000 0.216 168 D C 1.914 178.339 176.300 0.209 0.000 0.961 168 D CA 1.928 56.024 54.000 0.159 0.000 0.878 168 D CB -0.106 40.746 40.800 0.086 0.000 1.009 168 D HN 0.401 nan 8.370 nan 0.000 0.490 169 T N -2.702 111.920 114.554 0.113 0.000 3.057 169 T HA 0.278 4.622 4.350 -0.010 0.000 0.254 169 T C 1.741 176.346 174.700 -0.159 0.000 1.094 169 T CA 0.891 63.004 62.100 0.022 0.000 1.088 169 T CB 0.299 69.161 68.868 -0.009 0.000 0.934 169 T HN 0.205 nan 8.240 nan 0.000 0.497 170 G N 1.023 109.648 108.800 -0.292 0.000 2.168 170 G HA2 -0.229 3.725 3.960 -0.010 0.000 0.257 170 G HA3 -0.229 3.725 3.960 -0.010 0.000 0.257 170 G C 0.094 174.767 174.900 -0.379 0.000 0.997 170 G CA 0.152 44.828 45.100 -0.707 0.000 0.708 170 G HN 0.719 nan 8.290 nan 0.000 0.520 171 V N 1.651 121.445 119.914 -0.200 0.000 2.427 171 V HA 0.353 4.467 4.120 -0.010 0.000 0.268 171 V C 1.098 177.127 176.094 -0.108 0.000 1.046 171 V CA -0.161 62.057 62.300 -0.136 0.000 0.970 171 V CB 0.973 32.751 31.823 -0.075 0.000 1.001 171 V HN 0.326 nan 8.190 nan 0.000 0.476 172 I N 4.809 125.302 120.570 -0.128 0.000 2.395 172 I HA 0.340 4.504 4.170 -0.010 0.000 0.289 172 I C 0.511 176.609 176.117 -0.032 0.000 1.023 172 I CA 0.551 61.794 61.300 -0.095 0.000 1.350 172 I CB 1.248 39.139 38.000 -0.180 0.000 1.409 172 I HN 0.576 nan 8.210 nan 0.000 0.507 173 S N 4.148 119.878 115.700 0.051 0.000 2.632 173 S HA 0.475 4.939 4.470 -0.010 0.000 0.289 173 S C -0.561 174.170 174.600 0.218 0.000 1.115 173 S CA -0.717 57.541 58.200 0.097 0.000 0.889 173 S CB 2.238 65.468 63.200 0.050 0.000 1.116 173 S HN 0.267 nan 8.310 nan 0.000 0.486 174 V N 3.068 123.091 119.914 0.182 0.000 2.470 174 V HA 0.112 4.226 4.120 -0.010 0.000 0.276 174 V C 0.960 177.042 176.094 -0.021 0.000 1.040 174 V CA 0.028 62.368 62.300 0.066 0.000 1.008 174 V CB 0.532 32.364 31.823 0.015 0.000 0.990 174 V HN 0.786 nan 8.190 nan 0.000 0.477 175 L N 5.171 126.339 121.223 -0.091 0.000 2.145 175 L HA 0.185 4.519 4.340 -0.010 0.000 0.201 175 L C 1.323 178.161 176.870 -0.052 0.000 1.075 175 L CA 1.727 56.536 54.840 -0.051 0.000 0.773 175 L CB 0.122 42.160 42.059 -0.035 0.000 0.936 175 L HN 0.904 nan 8.230 nan 0.000 0.451 176 T N -3.098 111.404 114.554 -0.087 0.000 2.926 176 T HA 0.585 4.929 4.350 -0.010 0.000 0.289 176 T C 0.113 174.772 174.700 -0.068 0.000 1.054 176 T CA -0.179 61.905 62.100 -0.027 0.000 1.015 176 T CB 1.241 70.176 68.868 0.112 0.000 1.167 176 T HN 0.315 nan 8.240 nan 0.000 0.526 177 S N -0.553 115.136 115.700 -0.018 0.000 2.634 177 S HA 0.611 5.075 4.470 -0.010 0.000 0.261 177 S C 1.302 175.891 174.600 -0.018 0.000 1.271 177 S CA 0.044 58.231 58.200 -0.023 0.000 0.985 177 S CB 0.191 63.392 63.200 0.002 0.000 0.968 177 S HN 2.376 nan 8.310 nan 0.000 0.568 178 G N -0.777 108.014 108.800 -0.014 0.000 2.205 178 G HA2 -0.147 3.808 3.960 -0.010 0.000 0.180 178 G HA3 -0.147 3.808 3.960 -0.010 0.000 0.180 178 G C -0.112 174.801 174.900 0.023 0.000 1.004 178 G CA -0.301 44.805 45.100 0.011 0.000 0.670 178 G HN 0.739 nan 8.290 nan 0.000 0.496 179 L N 1.456 122.676 121.223 -0.004 0.000 2.540 179 L HA 0.414 4.748 4.340 -0.010 0.000 0.276 179 L C 0.088 177.026 176.870 0.114 0.000 1.212 179 L CA 0.521 55.412 54.840 0.085 0.000 0.893 179 L CB 0.586 42.684 42.059 0.066 0.000 1.138 179 L HN 0.208 nan 8.230 nan 0.000 0.491 180 D N 2.705 123.206 120.400 0.167 0.000 2.328 180 D HA 0.123 4.757 4.640 -0.010 0.000 0.243 180 D C 0.764 177.083 176.300 0.032 0.000 1.324 180 D CA -0.542 53.505 54.000 0.079 0.000 0.966 180 D CB 0.768 41.600 40.800 0.053 0.000 1.324 180 D HN 0.408 nan 8.370 nan 0.000 0.549 181 R N 2.276 122.796 120.500 0.034 0.000 2.113 181 R HA -0.176 4.158 4.340 -0.010 0.000 0.244 181 R C 1.159 177.427 176.300 -0.053 0.000 1.142 181 R CA 1.570 57.676 56.100 0.010 0.000 0.953 181 R CB 0.199 30.511 30.300 0.020 0.000 0.860 181 R HN 0.437 nan 8.270 nan 0.000 0.438 182 E N -0.093 120.063 120.200 -0.073 0.000 2.097 182 E HA -0.178 4.166 4.350 -0.010 0.000 0.196 182 E C 2.018 178.501 176.600 -0.195 0.000 1.000 182 E CA 1.800 58.136 56.400 -0.106 0.000 0.804 182 E CB -0.116 29.529 29.700 -0.093 0.000 0.740 182 E HN 0.360 nan 8.360 nan 0.000 0.454 183 S N -0.539 114.962 115.700 -0.331 0.000 2.412 183 S HA 0.002 4.466 4.470 -0.010 0.000 0.223 183 S C 0.143 174.275 174.600 -0.781 0.000 1.048 183 S CA 0.415 58.205 58.200 -0.683 0.000 0.954 183 S CB 0.092 62.633 63.200 -1.098 0.000 0.840 183 S HN 0.177 nan 8.310 nan 0.000 0.503 184 Y N 0.815 121.072 120.300 -0.072 0.000 2.749 184 Y HA 0.427 4.971 4.550 -0.010 0.000 0.343 184 Y C -2.462 173.319 175.900 -0.198 0.000 1.015 184 Y CA -2.810 55.183 58.100 -0.179 0.000 1.270 184 Y CB 0.406 38.717 38.460 -0.249 0.000 1.097 184 Y HN 0.094 nan 8.280 nan 0.000 0.571 185 P HA -0.059 nan 4.420 nan 0.000 0.218 185 P C 0.216 177.501 177.300 -0.026 0.000 1.149 185 P CA 1.397 64.477 63.100 -0.033 0.000 0.817 185 P CB 0.412 32.090 31.700 -0.036 0.000 0.785 186 T N -4.261 110.228 114.554 -0.108 0.000 2.900 186 T HA 0.534 4.878 4.350 -0.010 0.000 0.303 186 T C -1.299 173.254 174.700 -0.244 0.000 1.142 186 T CA -0.779 61.279 62.100 -0.069 0.000 1.007 186 T CB 1.165 70.019 68.868 -0.024 0.000 1.156 186 T HN -0.209 nan 8.240 nan 0.000 0.490 187 Y N 0.359 120.708 120.300 0.082 0.000 2.377 187 Y HA 0.547 5.092 4.550 -0.010 0.000 0.339 187 Y C 0.711 176.618 175.900 0.011 0.000 1.011 187 Y CA -0.778 57.370 58.100 0.079 0.000 1.093 187 Y CB 2.212 40.791 38.460 0.198 0.000 1.201 187 Y HN 0.685 nan 8.280 nan 0.000 0.455 188 T N 5.536 120.172 114.554 0.136 0.000 2.781 188 T HA 0.430 4.774 4.350 -0.010 0.000 0.305 188 T C -0.283 174.460 174.700 0.072 0.000 1.001 188 T CA -0.557 61.585 62.100 0.070 0.000 0.950 188 T CB -0.280 68.609 68.868 0.035 0.000 0.955 188 T HN 0.327 nan 8.240 nan 0.000 0.471 189 L N 3.553 124.792 121.223 0.027 0.000 2.276 189 L HA 0.483 4.817 4.340 -0.010 0.000 0.286 189 L C 0.038 176.898 176.870 -0.018 0.000 1.061 189 L CA -1.052 53.791 54.840 0.005 0.000 0.807 189 L CB 1.203 43.230 42.059 -0.054 0.000 1.177 189 L HN 0.281 nan 8.230 nan 0.000 0.429 190 V N 4.640 124.554 119.914 0.001 0.000 2.368 190 V HA 0.186 4.300 4.120 -0.010 0.000 0.266 190 V C 0.379 176.467 176.094 -0.010 0.000 1.045 190 V CA -0.530 61.765 62.300 -0.008 0.000 0.899 190 V CB 1.404 33.238 31.823 0.018 0.000 1.006 190 V HN 0.554 nan 8.190 nan 0.000 0.470 191 V N 3.171 123.046 119.914 -0.064 0.000 2.834 191 V HA 0.734 4.848 4.120 -0.010 0.000 0.313 191 V C -0.425 175.749 176.094 0.133 0.000 1.060 191 V CA -0.666 61.619 62.300 -0.026 0.000 0.989 191 V CB 1.641 33.356 31.823 -0.179 0.000 1.041 191 V HN 0.895 nan 8.190 nan 0.000 0.459 192 Q N 1.722 121.701 119.800 0.298 0.000 2.331 192 Q HA 0.765 5.099 4.340 -0.010 0.000 0.272 192 Q C -1.187 175.029 176.000 0.359 0.000 1.062 192 Q CA -0.747 55.273 55.803 0.361 0.000 0.806 192 Q CB 2.229 31.072 28.738 0.174 0.000 1.312 192 Q HN 1.297 nan 8.270 nan 0.000 0.431 193 A N 2.156 125.073 122.820 0.161 0.000 2.318 193 A HA 0.897 5.211 4.320 -0.010 0.000 0.317 193 A C -1.262 176.198 177.584 -0.207 0.000 1.159 193 A CA -0.145 51.743 52.037 -0.247 0.000 0.799 193 A CB 1.423 19.976 19.000 -0.744 0.000 1.194 193 A HN 0.739 nan 8.150 nan 0.000 0.479 194 A N 2.849 125.547 122.820 -0.204 0.000 2.414 194 A HA 0.739 5.053 4.320 -0.010 0.000 0.306 194 A C -0.434 177.063 177.584 -0.146 0.000 1.054 194 A CA -0.506 51.453 52.037 -0.131 0.000 0.724 194 A CB 0.949 19.907 19.000 -0.070 0.000 1.267 194 A HN 0.931 nan 8.150 nan 0.000 0.418 195 D N 0.440 120.777 120.400 -0.104 0.000 2.507 195 D HA 0.440 5.074 4.640 -0.010 0.000 0.280 195 D C 0.559 176.836 176.300 -0.039 0.000 1.219 195 D CA -0.560 53.395 54.000 -0.076 0.000 1.085 195 D CB -0.030 40.735 40.800 -0.058 0.000 1.134 195 D HN 0.672 nan 8.370 nan 0.000 0.583 196 L N -1.198 120.025 121.223 0.001 0.000 3.678 196 L HA -0.302 4.032 4.340 -0.010 0.000 0.425 196 L C -0.178 176.681 176.870 -0.019 0.000 1.240 196 L CA 0.698 55.546 54.840 0.013 0.000 0.876 196 L CB -1.954 40.099 42.059 -0.010 0.000 1.766 196 L HN 0.619 nan 8.230 nan 0.000 0.917 197 Q N -1.964 117.833 119.800 -0.005 0.000 2.487 197 Q HA -0.295 4.039 4.340 -0.010 0.000 0.279 197 Q C 1.241 177.216 176.000 -0.041 0.000 1.228 197 Q CA 1.019 56.810 55.803 -0.020 0.000 0.873 197 Q CB -1.582 27.142 28.738 -0.023 0.000 1.260 197 Q HN 1.011 nan 8.270 nan 0.000 0.471 198 G N -1.009 107.759 108.800 -0.054 0.000 2.232 198 G HA2 -0.246 3.708 3.960 -0.010 0.000 0.226 198 G HA3 -0.246 3.708 3.960 -0.010 0.000 0.226 198 G C 0.455 175.332 174.900 -0.038 0.000 0.996 198 G CA 0.160 45.230 45.100 -0.050 0.000 0.626 198 G HN 0.281 nan 8.290 nan 0.000 0.509 199 E N 0.890 121.068 120.200 -0.038 0.000 2.474 199 E HA 0.293 4.637 4.350 -0.010 0.000 0.195 199 E C 1.592 178.176 176.600 -0.027 0.000 1.039 199 E CA 0.798 57.179 56.400 -0.032 0.000 0.881 199 E CB 0.614 30.290 29.700 -0.040 0.000 0.970 199 E HN 0.620 nan 8.360 nan 0.000 0.486 200 G N 0.309 109.092 108.800 -0.029 0.000 3.019 200 G HA2 0.473 4.427 3.960 -0.010 0.000 0.152 200 G HA3 0.473 4.427 3.960 -0.010 0.000 0.152 200 G C -0.110 174.776 174.900 -0.022 0.000 1.320 200 G CA -0.690 44.396 45.100 -0.023 0.000 1.013 200 G HN 0.016 nan 8.290 nan 0.000 0.593 201 L N 1.103 122.312 121.223 -0.023 0.000 2.439 201 L HA 0.431 4.766 4.340 -0.010 0.000 0.269 201 L C 0.577 177.426 176.870 -0.035 0.000 1.179 201 L CA -0.113 54.714 54.840 -0.022 0.000 0.828 201 L CB 1.131 43.178 42.059 -0.020 0.000 1.106 201 L HN 0.624 nan 8.230 nan 0.000 0.467 202 S N 0.257 115.944 115.700 -0.020 0.000 2.618 202 S HA 0.862 5.326 4.470 -0.010 0.000 0.277 202 S C -0.594 174.012 174.600 0.009 0.000 1.138 202 S CA -0.619 57.569 58.200 -0.020 0.000 0.844 202 S CB 2.276 65.476 63.200 0.001 0.000 1.127 202 S HN 0.700 nan 8.310 nan 0.000 0.474 203 T N -1.500 113.073 114.554 0.032 0.000 2.841 203 T HA 0.862 5.206 4.350 -0.010 0.000 0.296 203 T C -0.512 174.350 174.700 0.269 0.000 1.166 203 T CA -0.568 61.600 62.100 0.114 0.000 1.007 203 T CB 1.242 70.169 68.868 0.098 0.000 1.253 203 T HN 1.262 nan 8.240 nan 0.000 0.511 204 T N -1.520 113.214 114.554 0.299 0.000 2.907 204 T HA 0.901 5.245 4.350 -0.010 0.000 0.292 204 T C -0.283 174.560 174.700 0.239 0.000 1.043 204 T CA -0.609 61.679 62.100 0.313 0.000 1.003 204 T CB 1.604 70.561 68.868 0.149 0.000 1.084 204 T HN 1.380 nan 8.240 nan 0.000 0.483 205 A N 1.506 124.291 122.820 -0.057 0.000 2.524 205 A HA 0.873 5.187 4.320 -0.010 0.000 0.289 205 A C -1.203 176.286 177.584 -0.158 0.000 1.248 205 A CA -1.152 50.788 52.037 -0.162 0.000 0.712 205 A CB 1.318 20.098 19.000 -0.368 0.000 1.312 205 A HN 0.830 nan 8.150 nan 0.000 0.441 206 K N -0.302 120.054 120.400 -0.073 0.000 2.259 206 K HA 0.698 5.012 4.320 -0.010 0.000 0.252 206 K C -0.886 175.716 176.600 0.004 0.000 0.936 206 K CA -0.475 55.788 56.287 -0.039 0.000 0.810 206 K CB 2.320 34.812 32.500 -0.013 0.000 1.143 206 K HN 0.838 nan 8.250 nan 0.000 0.427 207 A N 2.185 124.981 122.820 -0.041 0.000 2.311 207 A HA 0.458 4.772 4.320 -0.010 0.000 0.306 207 A C -0.814 176.744 177.584 -0.043 0.000 1.189 207 A CA -0.692 51.326 52.037 -0.033 0.000 0.791 207 A CB 0.896 19.811 19.000 -0.141 0.000 1.172 207 A HN 0.407 nan 8.150 nan 0.000 0.481 208 V N 4.586 124.491 119.914 -0.016 0.000 2.333 208 V HA 0.318 4.432 4.120 -0.010 0.000 0.274 208 V C -0.146 175.933 176.094 -0.024 0.000 1.028 208 V CA -0.041 62.253 62.300 -0.010 0.000 0.851 208 V CB 0.746 32.570 31.823 0.001 0.000 1.000 208 V HN 0.731 nan 8.190 nan 0.000 0.456 209 I N 4.083 124.639 120.570 -0.025 0.000 2.321 209 I HA 0.324 4.488 4.170 -0.010 0.000 0.291 209 I C 0.444 176.610 176.117 0.082 0.000 0.998 209 I CA -0.075 61.204 61.300 -0.035 0.000 1.227 209 I CB 1.743 39.608 38.000 -0.226 0.000 1.368 209 I HN 0.478 nan 8.210 nan 0.000 0.466 210 T N 5.908 120.498 114.554 0.060 0.000 2.771 210 T HA 0.295 4.639 4.350 -0.010 0.000 0.291 210 T C 0.054 174.821 174.700 0.111 0.000 0.954 210 T CA -0.421 61.724 62.100 0.075 0.000 1.045 210 T CB 1.251 70.142 68.868 0.038 0.000 0.917 210 T HN 0.190 nan 8.240 nan 0.000 0.484 211 V N 5.755 125.750 119.914 0.134 0.000 2.408 211 V HA 0.294 4.408 4.120 -0.010 0.000 0.267 211 V C 0.468 176.614 176.094 0.085 0.000 1.047 211 V CA -0.638 61.751 62.300 0.148 0.000 0.937 211 V CB 0.464 32.403 31.823 0.194 0.000 0.999 211 V HN 0.650 nan 8.190 nan 0.000 0.472 212 K N 2.577 123.022 120.400 0.074 0.000 2.098 212 K HA 0.417 4.731 4.320 -0.010 0.000 0.258 212 K C -0.121 176.504 176.600 0.042 0.000 0.973 212 K CA -0.792 55.524 56.287 0.048 0.000 0.898 212 K CB 1.301 33.826 32.500 0.041 0.000 1.057 212 K HN 0.567 nan 8.250 nan 0.000 0.447 213 D N 0.000 120.417 120.400 0.028 0.000 6.856 213 D HA 0.000 4.634 4.640 -0.010 0.000 0.175 213 D CA 0.000 54.013 54.000 0.022 0.000 0.868 213 D CB 0.000 40.809 40.800 0.014 0.000 0.688 213 D HN 0.000 nan 8.370 nan 0.000 0.683