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 1cft_1_A DATA FIRST_RESID 1 DATA SEQUENCE DIKMTQSPSS MYTSLGERVT ITcKASQDIN SFLTWFLQKP GKSPKTLIYR DATA SEQUENCE ANRLMIGVPS RFSGSGSGQT YSLTISSLEY EDMGIYYcLQ YDDFPLTFGA DATA SEQUENCE GTKLDLKRAD AAPTVSIFPP SSEQLTSGGA SVVcFLNNFY PKEINVKWKI DATA SEQUENCE DGSERQNGVL DSWTEQDSKD STYSMSSTLT LTKDEYERHN SYTcEATHKT DATA SEQUENCE STSPIVKSFN RNEC 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.314 176.300 0.023 0.000 2.045 1 D CA 0.000 54.019 54.000 0.031 0.000 0.868 1 D CB 0.000 40.820 40.800 0.033 0.000 0.688 2 I N 1.767 122.348 120.570 0.018 0.000 2.395 2 I HA 0.178 4.348 4.170 0.000 0.000 0.289 2 I C 0.569 176.694 176.117 0.013 0.000 1.023 2 I CA -0.288 61.017 61.300 0.008 0.000 1.350 2 I CB 0.832 38.827 38.000 -0.009 0.000 1.409 2 I HN 0.154 nan 8.210 nan 0.000 0.507 3 K N 7.256 127.666 120.400 0.017 0.000 2.205 3 K HA 0.411 4.731 4.320 0.000 0.000 0.279 3 K C -0.949 175.662 176.600 0.018 0.000 1.027 3 K CA -0.562 55.739 56.287 0.024 0.000 0.932 3 K CB 0.662 33.179 32.500 0.027 0.000 1.032 3 K HN 0.432 nan 8.250 nan 0.000 0.466 4 M N 3.517 123.131 119.600 0.023 0.000 2.101 4 M HA 0.187 4.667 4.480 0.000 0.000 0.340 4 M C -0.813 175.508 176.300 0.035 0.000 1.057 4 M CA -0.408 54.900 55.300 0.014 0.000 0.984 4 M CB 1.115 33.708 32.600 -0.011 0.000 1.560 4 M HN 0.475 nan 8.290 nan 0.000 0.435 5 T N 3.028 117.605 114.554 0.038 0.000 2.929 5 T HA 0.321 4.671 4.350 0.000 0.000 0.331 5 T C 0.050 174.785 174.700 0.058 0.000 1.120 5 T CA -0.379 61.749 62.100 0.047 0.000 0.973 5 T CB 0.587 69.481 68.868 0.044 0.000 1.036 5 T HN 0.550 nan 8.240 nan 0.000 0.502 6 Q N 2.807 122.643 119.800 0.060 0.000 2.274 6 Q HA 0.525 4.865 4.340 0.000 0.000 0.256 6 Q C -0.395 175.646 176.000 0.068 0.000 0.927 6 Q CA -0.438 55.413 55.803 0.080 0.000 0.939 6 Q CB 0.652 29.434 28.738 0.074 0.000 1.201 6 Q HN 0.713 nan 8.270 nan 0.000 0.426 7 S N 4.313 120.060 115.700 0.078 0.000 2.541 7 S HA 0.730 5.200 4.470 0.000 0.000 0.271 7 S C -2.835 171.788 174.600 0.037 0.000 1.133 7 S CA -1.276 56.952 58.200 0.046 0.000 0.876 7 S CB 2.033 65.257 63.200 0.041 0.000 1.105 7 S HN 0.508 nan 8.310 nan 0.000 0.470 8 P HA 0.336 nan 4.420 nan 0.000 0.289 8 P C 0.512 177.797 177.300 -0.025 0.000 1.299 8 P CA -0.498 62.593 63.100 -0.014 0.000 0.766 8 P CB 0.678 32.354 31.700 -0.041 0.000 1.226 9 S N -2.467 113.213 115.700 -0.034 0.000 2.524 9 S HA 0.222 4.692 4.470 0.000 0.000 0.215 9 S C 0.553 175.107 174.600 -0.077 0.000 0.986 9 S CA 0.130 58.307 58.200 -0.039 0.000 0.911 9 S CB -0.550 62.639 63.200 -0.017 0.000 0.805 9 S HN 0.723 nan 8.310 nan 0.000 0.501 10 S N 0.784 116.408 115.700 -0.127 0.000 2.542 10 S HA 0.663 5.133 4.470 0.000 0.000 0.276 10 S C -1.031 173.307 174.600 -0.437 0.000 1.148 10 S CA -0.917 57.147 58.200 -0.227 0.000 0.886 10 S CB 1.418 64.507 63.200 -0.185 0.000 1.109 10 S HN 0.661 nan 8.310 nan 0.000 0.458 11 M N 2.723 122.013 119.600 -0.518 0.000 2.386 11 M HA 0.695 5.175 4.480 0.000 0.000 0.293 11 M C -2.332 173.603 176.300 -0.609 0.000 1.120 11 M CA -0.595 54.352 55.300 -0.590 0.000 0.909 11 M CB 1.637 34.080 32.600 -0.261 0.000 1.661 11 M HN 0.642 nan 8.290 nan 0.000 0.452 12 Y N 1.952 122.290 120.300 0.065 0.000 2.404 12 Y HA 0.611 5.161 4.550 0.000 0.000 0.344 12 Y C 0.338 176.283 175.900 0.074 0.000 0.970 12 Y CA -0.619 57.547 58.100 0.111 0.000 1.180 12 Y CB 0.559 39.113 38.460 0.158 0.000 1.138 12 Y HN 0.728 nan 8.280 nan 0.000 0.510 13 T N -0.992 113.637 114.554 0.125 0.000 2.907 13 T HA 0.634 4.984 4.350 0.000 0.000 0.292 13 T C -0.314 174.424 174.700 0.064 0.000 1.043 13 T CA -1.016 61.123 62.100 0.065 0.000 1.003 13 T CB 1.730 70.599 68.868 0.003 0.000 1.084 13 T HN 0.392 nan 8.240 nan 0.000 0.483 14 S N 1.467 117.189 115.700 0.038 0.000 2.525 14 S HA 0.494 4.964 4.470 0.000 0.000 0.278 14 S C 0.349 174.959 174.600 0.016 0.000 1.234 14 S CA -0.817 57.399 58.200 0.026 0.000 1.058 14 S CB 0.114 63.323 63.200 0.016 0.000 0.983 14 S HN 0.602 nan 8.310 nan 0.000 0.495 15 L N 2.727 123.966 121.223 0.027 0.000 2.525 15 L HA 0.229 4.569 4.340 0.000 0.000 0.278 15 L C 1.615 178.487 176.870 0.002 0.000 1.218 15 L CA 0.797 55.652 54.840 0.025 0.000 0.878 15 L CB -0.111 41.974 42.059 0.043 0.000 1.127 15 L HN 1.058 nan 8.230 nan 0.000 0.492 16 G N 1.644 110.437 108.800 -0.011 0.000 2.258 16 G HA2 -0.277 3.683 3.960 0.000 0.000 0.233 16 G HA3 -0.277 3.683 3.960 0.000 0.000 0.233 16 G C 0.277 175.154 174.900 -0.039 0.000 1.006 16 G CA 0.233 45.319 45.100 -0.024 0.000 0.620 16 G HN 0.684 nan 8.290 nan 0.000 0.511 17 E N 0.943 121.119 120.200 -0.040 0.000 2.392 17 E HA 0.432 4.782 4.350 0.000 0.000 0.259 17 E C 0.524 177.077 176.600 -0.079 0.000 1.108 17 E CA -0.663 55.708 56.400 -0.049 0.000 0.916 17 E CB 0.376 30.055 29.700 -0.035 0.000 0.989 17 E HN 0.438 nan 8.360 nan 0.000 0.432 18 R N 3.495 123.946 120.500 -0.082 0.000 2.229 18 R HA 0.290 4.630 4.340 0.000 0.000 0.328 18 R C -1.015 175.213 176.300 -0.119 0.000 1.009 18 R CA -0.573 55.462 56.100 -0.110 0.000 0.864 18 R CB 1.094 31.338 30.300 -0.093 0.000 1.085 18 R HN 0.385 nan 8.270 nan 0.000 0.453 19 V N 2.476 122.293 119.914 -0.161 0.000 2.581 19 V HA 0.620 4.740 4.120 0.000 0.000 0.303 19 V C -0.854 175.125 176.094 -0.192 0.000 1.041 19 V CA -0.207 61.991 62.300 -0.169 0.000 0.907 19 V CB 2.074 33.778 31.823 -0.198 0.000 0.994 19 V HN 0.840 nan 8.190 nan 0.000 0.442 20 T N 7.271 121.727 114.554 -0.162 0.000 2.807 20 T HA 0.702 5.052 4.350 0.000 0.000 0.279 20 T C -0.431 174.172 174.700 -0.162 0.000 0.993 20 T CA -0.118 61.882 62.100 -0.168 0.000 0.970 20 T CB 1.176 69.976 68.868 -0.113 0.000 0.950 20 T HN 0.685 nan 8.240 nan 0.000 0.441 21 I N 2.050 122.494 120.570 -0.210 0.000 2.569 21 I HA 0.517 4.687 4.170 0.000 0.000 0.296 21 I C 0.032 176.159 176.117 0.017 0.000 1.028 21 I CA -0.626 60.597 61.300 -0.129 0.000 1.082 21 I CB 2.427 40.295 38.000 -0.220 0.000 1.264 21 I HN 0.538 nan 8.210 nan 0.000 0.429 22 T N 3.234 117.912 114.554 0.206 0.000 2.907 22 T HA 0.494 4.844 4.350 0.000 0.000 0.292 22 T C -1.199 173.728 174.700 0.377 0.000 1.043 22 T CA -0.434 61.857 62.100 0.318 0.000 1.003 22 T CB 1.620 70.579 68.868 0.152 0.000 1.084 22 T HN 0.507 nan 8.240 nan 0.000 0.483 23 c N 2.432 121.235 118.600 0.340 0.000 2.446 23 c HA 0.604 5.174 4.570 0.000 0.000 0.329 23 c C -0.149 174.047 174.090 0.176 0.000 1.166 23 c CA -1.075 55.352 56.329 0.162 0.000 1.341 23 c CB 0.773 43.255 42.510 -0.047 0.000 1.970 23 c HN 0.803 nan 8.230 nan 0.000 0.452 24 K N 2.017 122.488 120.400 0.119 0.000 2.156 24 K HA 0.756 5.076 4.320 0.000 0.000 0.271 24 K C -0.023 176.629 176.600 0.087 0.000 0.995 24 K CA 0.187 56.541 56.287 0.111 0.000 0.890 24 K CB 1.241 33.786 32.500 0.074 0.000 1.073 24 K HN 0.813 nan 8.250 nan 0.000 0.454 25 A N 0.968 123.850 122.820 0.102 0.000 2.306 25 A HA 0.347 4.667 4.320 0.000 0.000 0.330 25 A C 0.681 178.294 177.584 0.049 0.000 1.146 25 A CA -0.401 51.671 52.037 0.058 0.000 0.827 25 A CB 0.837 19.867 19.000 0.050 0.000 1.178 25 A HN 0.791 nan 8.150 nan 0.000 0.490 26 S N -0.081 115.637 115.700 0.031 0.000 2.527 26 S HA 0.076 4.546 4.470 0.000 0.000 0.222 26 S C 0.546 175.161 174.600 0.025 0.000 0.985 26 S CA 0.688 58.905 58.200 0.027 0.000 0.921 26 S CB -0.325 62.888 63.200 0.022 0.000 0.772 26 S HN 0.945 nan 8.310 nan 0.000 0.529 27 Q N 0.195 120.011 119.800 0.027 0.000 2.418 27 Q HA 0.296 4.636 4.340 0.000 0.000 0.282 27 Q C -1.930 174.095 176.000 0.041 0.000 1.044 27 Q CA -0.843 54.976 55.803 0.026 0.000 0.813 27 Q CB 0.835 29.581 28.738 0.014 0.000 1.428 27 Q HN 0.045 nan 8.270 nan 0.000 0.402 28 D N 2.584 123.013 120.400 0.047 0.000 2.661 28 D HA -0.031 4.609 4.640 0.000 0.000 0.244 28 D C 0.855 177.198 176.300 0.072 0.000 1.196 28 D CA 0.485 54.528 54.000 0.071 0.000 0.881 28 D CB 0.408 41.239 40.800 0.052 0.000 1.141 28 D HN 0.579 nan 8.370 nan 0.000 0.530 29 I N 0.247 120.880 120.570 0.104 0.000 3.883 29 I HA 0.068 4.238 4.170 0.000 0.000 0.326 29 I C 0.511 176.702 176.117 0.123 0.000 1.283 29 I CA -0.428 60.897 61.300 0.043 0.000 1.161 29 I CB -0.160 37.783 38.000 -0.095 0.000 1.012 29 I HN 0.230 nan 8.210 nan 0.000 0.421 30 N N 1.467 120.260 118.700 0.156 0.000 2.747 30 N HA -0.224 4.516 4.740 0.000 0.000 0.249 30 N C 0.434 175.896 175.510 -0.080 0.000 1.107 30 N CA 1.062 54.194 53.050 0.137 0.000 0.707 30 N CB -1.348 37.321 38.487 0.304 0.000 1.054 30 N HN 0.594 nan 8.380 nan 0.000 0.555 31 S N -2.403 113.289 115.700 -0.012 0.000 3.270 31 S HA -0.258 4.212 4.470 0.000 0.000 0.293 31 S C 0.071 174.361 174.600 -0.516 0.000 1.278 31 S CA 0.974 59.096 58.200 -0.130 0.000 1.038 31 S CB -1.548 61.580 63.200 -0.120 0.000 1.218 31 S HN 0.453 nan 8.310 nan 0.000 0.659 32 F N 1.590 121.323 119.950 -0.362 0.000 2.509 32 F HA 0.597 5.124 4.527 0.000 0.000 0.350 32 F C 0.269 175.489 175.800 -0.967 0.000 1.220 32 F CA -0.223 57.314 58.000 -0.772 0.000 1.151 32 F CB 0.430 38.836 39.000 -0.990 0.000 1.379 32 F HN 0.239 nan 8.300 nan 0.000 0.610 33 L N 3.096 124.073 121.223 -0.410 0.000 2.543 33 L HA 0.554 4.894 4.340 0.000 0.000 0.265 33 L C -0.387 176.535 176.870 0.087 0.000 0.945 33 L CA -0.285 54.402 54.840 -0.255 0.000 0.869 33 L CB 2.111 43.797 42.059 -0.622 0.000 1.294 33 L HN 0.450 nan 8.230 nan 0.000 0.405 34 T N 0.162 114.807 114.554 0.151 0.000 2.950 34 T HA 0.679 5.029 4.350 0.000 0.000 0.288 34 T C -1.342 173.401 174.700 0.071 0.000 1.035 34 T CA -0.354 61.881 62.100 0.226 0.000 1.028 34 T CB 1.242 70.293 68.868 0.305 0.000 1.109 34 T HN 0.530 nan 8.240 nan 0.000 0.514 35 W N 2.428 123.883 121.300 0.259 0.000 2.683 35 W HA 0.659 5.319 4.660 0.000 0.000 0.329 35 W C -1.029 175.659 176.519 0.281 0.000 1.037 35 W CA -0.942 56.528 57.345 0.209 0.000 1.232 35 W CB 1.767 31.324 29.460 0.161 0.000 1.390 35 W HN 0.818 nan 8.180 nan 0.000 0.465 36 F N 2.019 122.194 119.950 0.374 0.000 2.662 36 F HA 0.873 5.400 4.527 -0.000 0.000 0.312 36 F C -2.014 173.848 175.800 0.104 0.000 1.113 36 F CA -1.802 56.313 58.000 0.191 0.000 0.951 36 F CB 1.122 40.219 39.000 0.162 0.000 1.344 36 F HN 0.147 nan 8.300 nan 0.000 0.462 37 L N 1.920 123.262 121.223 0.198 0.000 2.408 37 L HA 0.601 4.941 4.340 0.000 0.000 0.268 37 L C -1.439 175.463 176.870 0.054 0.000 0.986 37 L CA -0.285 54.433 54.840 -0.203 0.000 0.820 37 L CB 2.274 44.034 42.059 -0.499 0.000 1.303 37 L HN 0.915 nan 8.230 nan 0.000 0.411 38 Q N 3.374 123.184 119.800 0.017 0.000 2.321 38 Q HA 0.498 4.838 4.340 0.000 0.000 0.270 38 Q C -1.386 174.624 176.000 0.016 0.000 1.032 38 Q CA -0.789 55.080 55.803 0.109 0.000 0.784 38 Q CB 1.748 30.653 28.738 0.279 0.000 1.264 38 Q HN 0.686 nan 8.270 nan 0.000 0.448 39 K N 3.851 124.258 120.400 0.012 0.000 2.138 39 K HA 0.443 4.763 4.320 0.000 0.000 0.263 39 K C -2.540 174.076 176.600 0.026 0.000 0.965 39 K CA -1.997 54.291 56.287 0.002 0.000 0.868 39 K CB 1.340 33.833 32.500 -0.011 0.000 1.083 39 K HN 0.399 nan 8.250 nan 0.000 0.443 40 P HA -0.129 nan 4.420 nan 0.000 0.257 40 P C -0.207 177.116 177.300 0.038 0.000 1.153 40 P CA 1.144 64.270 63.100 0.043 0.000 0.762 40 P CB 0.163 31.892 31.700 0.048 0.000 0.743 41 G N 2.558 111.382 108.800 0.039 0.000 2.325 41 G HA2 -0.269 3.691 3.960 0.000 0.000 0.274 41 G HA3 -0.269 3.691 3.960 0.000 0.000 0.274 41 G C -0.301 174.613 174.900 0.022 0.000 0.921 41 G CA 0.132 45.249 45.100 0.030 0.000 1.340 41 G HN 0.606 nan 8.290 nan 0.000 0.447 42 K N -0.333 120.080 120.400 0.022 0.000 2.572 42 K HA 0.459 4.779 4.320 0.000 0.000 0.263 42 K C 0.246 176.854 176.600 0.012 0.000 0.932 42 K CA -0.283 56.013 56.287 0.014 0.000 0.838 42 K CB 1.398 33.907 32.500 0.016 0.000 1.366 42 K HN 0.582 nan 8.250 nan 0.000 0.425 43 S N 2.212 117.909 115.700 -0.005 0.000 2.562 43 S HA 0.284 4.754 4.470 0.000 0.000 0.281 43 S C -2.016 172.576 174.600 -0.014 0.000 1.333 43 S CA -1.019 57.167 58.200 -0.024 0.000 1.052 43 S CB -0.000 63.177 63.200 -0.039 0.000 0.884 43 S HN 0.327 nan 8.310 nan 0.000 0.506 44 P HA 0.089 nan 4.420 nan 0.000 0.267 44 P C -0.720 176.563 177.300 -0.029 0.000 1.201 44 P CA -0.070 63.032 63.100 0.004 0.000 0.775 44 P CB 0.352 31.919 31.700 -0.223 0.000 0.854 45 K N 1.724 122.153 120.400 0.049 0.000 2.502 45 K HA 0.273 4.593 4.320 0.000 0.000 0.254 45 K C -0.797 175.847 176.600 0.073 0.000 0.947 45 K CA -0.358 55.940 56.287 0.018 0.000 0.834 45 K CB 1.122 33.622 32.500 -0.000 0.000 1.112 45 K HN 0.324 nan 8.250 nan 0.000 0.427 46 T N 4.972 119.560 114.554 0.057 0.000 2.919 46 T HA 0.164 4.514 4.350 0.000 0.000 0.302 46 T C 1.452 176.216 174.700 0.108 0.000 1.031 46 T CA -0.126 62.058 62.100 0.141 0.000 1.127 46 T CB 0.799 69.738 68.868 0.117 0.000 0.952 46 T HN 0.530 nan 8.240 nan 0.000 0.540 47 L N 1.758 123.062 121.223 0.135 0.000 2.453 47 L HA 0.442 4.782 4.340 0.000 0.000 0.190 47 L C 0.261 177.207 176.870 0.126 0.000 1.093 47 L CA 0.299 55.149 54.840 0.016 0.000 0.834 47 L CB 0.103 42.072 42.059 -0.150 0.000 1.090 47 L HN 0.481 nan 8.230 nan 0.000 0.489 48 I N -1.117 119.596 120.570 0.238 0.000 2.740 48 I HA 0.313 4.483 4.170 0.000 0.000 0.303 48 I C -0.995 175.316 176.117 0.323 0.000 1.044 48 I CA -0.743 60.696 61.300 0.232 0.000 1.064 48 I CB 2.140 40.287 38.000 0.245 0.000 1.249 48 I HN -0.005 nan 8.210 nan 0.000 0.433 49 Y N 1.675 122.089 120.300 0.190 0.000 2.644 49 Y HA 0.699 5.249 4.550 0.000 0.000 0.338 49 Y C 0.221 176.225 175.900 0.173 0.000 1.119 49 Y CA -2.221 55.991 58.100 0.187 0.000 1.060 49 Y CB 0.757 39.293 38.460 0.127 0.000 1.294 49 Y HN 0.531 nan 8.280 nan 0.000 0.472 50 R N 1.599 122.282 120.500 0.305 0.000 3.301 50 R HA -0.212 4.128 4.340 0.000 0.000 0.249 50 R C 0.795 177.076 176.300 -0.031 0.000 0.964 50 R CA 1.448 57.597 56.100 0.082 0.000 0.653 50 R CB -1.575 28.751 30.300 0.044 0.000 1.043 50 R HN 2.107 nan 8.270 nan 0.000 0.454 51 A N -1.183 121.666 122.820 0.048 0.000 2.617 51 A HA -0.477 3.843 4.320 0.000 0.000 0.236 51 A C 1.208 178.886 177.584 0.156 0.000 0.514 51 A CA 2.375 54.508 52.037 0.160 0.000 1.126 51 A CB -1.826 17.293 19.000 0.199 0.000 1.393 51 A HN 1.142 nan 8.150 nan 0.000 0.693 52 N N -2.730 115.978 118.700 0.014 0.000 2.067 52 N HA 0.318 5.059 4.740 0.000 0.000 0.227 52 N C 0.081 175.523 175.510 -0.114 0.000 1.348 52 N CA 0.208 53.252 53.050 -0.011 0.000 0.879 52 N CB 0.134 38.619 38.487 -0.004 0.000 1.109 52 N HN 0.415 nan 8.380 nan 0.000 0.501 53 R N 1.370 121.688 120.500 -0.303 0.000 2.421 53 R HA 0.187 4.527 4.340 0.000 0.000 0.305 53 R C 0.091 176.192 176.300 -0.331 0.000 1.039 53 R CA -0.206 55.627 56.100 -0.446 0.000 1.003 53 R CB 0.020 29.712 30.300 -1.013 0.000 0.959 53 R HN 0.228 nan 8.270 nan 0.000 0.427 54 L N 2.961 124.130 121.223 -0.091 0.000 2.473 54 L HA 0.113 4.453 4.340 0.000 0.000 0.268 54 L C 0.545 177.494 176.870 0.131 0.000 1.215 54 L CA 0.042 54.902 54.840 0.032 0.000 0.823 54 L CB 0.428 42.526 42.059 0.065 0.000 1.099 54 L HN 0.579 nan 8.230 nan 0.000 0.483 55 M N 2.507 122.210 119.600 0.171 0.000 2.367 55 M HA 0.338 4.818 4.480 0.000 0.000 0.339 55 M C -0.126 176.254 176.300 0.134 0.000 1.177 55 M CA -0.163 55.269 55.300 0.219 0.000 1.068 55 M CB 1.006 33.717 32.600 0.186 0.000 1.602 55 M HN 0.379 nan 8.290 nan 0.000 0.457 56 I N 4.697 125.337 120.570 0.117 0.000 2.741 56 I HA 0.201 4.371 4.170 0.000 0.000 0.288 56 I C 0.843 176.997 176.117 0.062 0.000 1.192 56 I CA 1.856 63.202 61.300 0.078 0.000 1.426 56 I CB -0.161 37.873 38.000 0.056 0.000 1.367 56 I HN 1.006 nan 8.210 nan 0.000 0.563 57 G N 4.962 113.798 108.800 0.060 0.000 2.179 57 G HA2 -0.189 3.771 3.960 0.000 0.000 0.220 57 G HA3 -0.189 3.771 3.960 0.000 0.000 0.220 57 G C -0.138 174.800 174.900 0.063 0.000 0.990 57 G CA -0.008 45.124 45.100 0.054 0.000 0.646 57 G HN 0.591 nan 8.290 nan 0.000 0.517 58 V N 2.694 122.654 119.914 0.075 0.000 2.407 58 V HA 0.511 4.631 4.120 0.000 0.000 0.278 58 V C -1.267 174.917 176.094 0.149 0.000 1.037 58 V CA -1.597 60.758 62.300 0.093 0.000 0.900 58 V CB 1.331 33.187 31.823 0.054 0.000 0.983 58 V HN 0.156 nan 8.190 nan 0.000 0.459 59 P HA -0.007 nan 4.420 nan 0.000 0.269 59 P C 0.784 178.207 177.300 0.206 0.000 1.205 59 P CA 0.185 63.400 63.100 0.191 0.000 0.780 59 P CB 0.420 32.249 31.700 0.215 0.000 0.858 60 S N 0.842 116.610 115.700 0.114 0.000 2.593 60 S HA 0.017 4.487 4.470 0.000 0.000 0.217 60 S C 1.657 176.281 174.600 0.040 0.000 0.966 60 S CA -0.084 58.164 58.200 0.081 0.000 0.914 60 S CB -0.431 62.797 63.200 0.047 0.000 0.776 60 S HN 0.312 nan 8.310 nan 0.000 0.523 61 R N -0.320 120.181 120.500 0.002 0.000 2.152 61 R HA 0.102 4.442 4.340 0.000 0.000 0.232 61 R C -0.510 175.637 176.300 -0.255 0.000 1.117 61 R CA 0.826 56.833 56.100 -0.154 0.000 0.981 61 R CB -0.089 30.056 30.300 -0.257 0.000 0.870 61 R HN 0.446 nan 8.270 nan 0.000 0.451 62 F N -0.647 119.293 119.950 -0.017 0.000 2.385 62 F HA 0.251 4.778 4.527 0.000 0.000 0.336 62 F C 0.401 176.170 175.800 -0.051 0.000 1.100 62 F CA -0.135 57.841 58.000 -0.040 0.000 1.116 62 F CB 1.784 40.784 39.000 -0.001 0.000 1.166 62 F HN -0.216 nan 8.300 nan 0.000 0.511 63 S N 1.470 117.219 115.700 0.082 0.000 2.562 63 S HA 0.747 5.217 4.470 0.000 0.000 0.274 63 S C -0.923 173.652 174.600 -0.042 0.000 1.160 63 S CA -0.516 57.693 58.200 0.015 0.000 0.933 63 S CB 1.297 64.484 63.200 -0.021 0.000 1.100 63 S HN 1.025 nan 8.310 nan 0.000 0.468 64 G N 2.262 111.056 108.800 -0.011 0.000 2.609 64 G HA2 0.623 4.583 3.960 0.000 0.000 0.308 64 G HA3 0.623 4.583 3.960 0.000 0.000 0.308 64 G C -0.385 174.557 174.900 0.071 0.000 1.369 64 G CA -0.337 44.765 45.100 0.002 0.000 0.958 64 G HN 1.185 nan 8.290 nan 0.000 0.499 65 S N 0.724 116.466 115.700 0.071 0.000 2.759 65 S HA 0.997 5.467 4.470 0.000 0.000 0.310 65 S C 0.291 174.939 174.600 0.080 0.000 1.123 65 S CA -0.241 57.996 58.200 0.062 0.000 0.959 65 S CB 2.026 65.226 63.200 -0.000 0.000 1.172 65 S HN 2.364 nan 8.310 nan 0.000 0.539 66 G N -0.456 108.311 108.800 -0.055 0.000 2.353 66 G HA2 0.463 4.423 3.960 0.000 0.000 0.424 66 G HA3 0.463 4.423 3.960 0.000 0.000 0.424 66 G C -0.721 173.943 174.900 -0.393 0.000 1.320 66 G CA -0.143 44.765 45.100 -0.320 0.000 0.995 66 G HN 2.189 nan 8.290 nan 0.000 0.580 67 S N -1.673 113.631 115.700 -0.661 0.000 2.627 67 S HA 0.920 5.390 4.470 0.000 0.000 0.268 67 S C 1.109 175.492 174.600 -0.361 0.000 1.130 67 S CA 0.674 58.659 58.200 -0.357 0.000 0.819 67 S CB 1.106 64.215 63.200 -0.151 0.000 1.100 67 S HN 3.047 nan 8.310 nan 0.000 0.465 68 G N 1.547 110.305 108.800 -0.071 0.000 2.620 68 G HA2 -0.351 3.609 3.960 0.000 0.000 0.315 68 G HA3 -0.351 3.609 3.960 0.000 0.000 0.315 68 G C 0.540 175.490 174.900 0.083 0.000 1.179 68 G CA 1.083 46.178 45.100 -0.008 0.000 0.971 68 G HN 0.969 nan 8.290 nan 0.000 0.544 69 Q N -0.600 119.207 119.800 0.011 0.000 2.402 69 Q HA 0.227 4.567 4.340 0.000 0.000 0.231 69 Q C 0.425 176.486 176.000 0.103 0.000 0.888 69 Q CA 0.931 56.801 55.803 0.112 0.000 0.938 69 Q CB 0.839 29.612 28.738 0.057 0.000 1.086 69 Q HN 0.454 nan 8.270 nan 0.000 0.543 70 T N 1.375 115.858 114.554 -0.117 0.000 2.770 70 T HA 0.410 4.760 4.350 0.000 0.000 0.297 70 T C -1.125 173.408 174.700 -0.278 0.000 0.997 70 T CA -0.231 61.821 62.100 -0.080 0.000 0.949 70 T CB 0.193 69.031 68.868 -0.049 0.000 0.941 70 T HN -0.016 nan 8.240 nan 0.000 0.457 71 Y N 0.946 121.309 120.300 0.104 0.000 2.509 71 Y HA 0.694 5.244 4.550 0.000 0.000 0.341 71 Y C 0.642 176.740 175.900 0.330 0.000 1.038 71 Y CA -0.881 57.334 58.100 0.191 0.000 1.089 71 Y CB 2.243 40.802 38.460 0.165 0.000 1.241 71 Y HN 0.525 nan 8.280 nan 0.000 0.468 72 S N 1.736 117.738 115.700 0.503 0.000 2.533 72 S HA 0.646 5.116 4.470 0.000 0.000 0.271 72 S C -2.306 172.244 174.600 -0.084 0.000 1.143 72 S CA -0.534 57.809 58.200 0.237 0.000 0.891 72 S CB 1.138 64.376 63.200 0.063 0.000 1.105 72 S HN 0.517 nan 8.310 nan 0.000 0.468 73 L N 3.567 124.455 121.223 -0.557 0.000 2.381 73 L HA 0.788 5.128 4.340 0.000 0.000 0.274 73 L C -0.825 175.773 176.870 -0.452 0.000 0.988 73 L CA 0.310 54.650 54.840 -0.832 0.000 0.824 73 L CB 1.815 42.860 42.059 -1.689 0.000 1.263 73 L HN 0.640 nan 8.230 nan 0.000 0.410 74 T N 6.102 120.483 114.554 -0.289 0.000 2.863 74 T HA 0.648 4.998 4.350 0.000 0.000 0.285 74 T C -0.389 174.166 174.700 -0.242 0.000 1.009 74 T CA -0.192 61.771 62.100 -0.228 0.000 0.989 74 T CB 1.340 70.112 68.868 -0.160 0.000 1.004 74 T HN 0.443 nan 8.240 nan 0.000 0.455 75 I N 2.707 123.099 120.570 -0.297 0.000 2.420 75 I HA 0.188 4.358 4.170 0.000 0.000 0.282 75 I C 1.552 177.490 176.117 -0.299 0.000 1.019 75 I CA -0.601 60.439 61.300 -0.433 0.000 1.130 75 I CB 1.827 39.513 38.000 -0.524 0.000 1.262 75 I HN 0.803 nan 8.210 nan 0.000 0.454 76 S N 3.486 119.030 115.700 -0.261 0.000 2.368 76 S HA -0.104 4.367 4.470 0.000 0.000 0.225 76 S C 0.893 175.404 174.600 -0.149 0.000 1.030 76 S CA 0.895 58.993 58.200 -0.170 0.000 0.999 76 S CB -0.019 63.100 63.200 -0.134 0.000 0.844 76 S HN 0.657 nan 8.310 nan 0.000 0.459 77 S N 0.759 116.358 115.700 -0.168 0.000 2.668 77 S HA 0.493 4.963 4.470 0.000 0.000 0.277 77 S C -0.808 173.712 174.600 -0.135 0.000 1.170 77 S CA -0.965 57.163 58.200 -0.119 0.000 0.994 77 S CB 1.198 64.349 63.200 -0.081 0.000 1.051 77 S HN 0.410 nan 8.310 nan 0.000 0.484 78 L N 3.426 124.583 121.223 -0.110 0.000 2.416 78 L HA 0.508 4.848 4.340 0.000 0.000 0.272 78 L C 0.257 177.106 176.870 -0.034 0.000 1.161 78 L CA 0.532 55.317 54.840 -0.092 0.000 0.845 78 L CB 0.961 42.978 42.059 -0.071 0.000 1.119 78 L HN 0.943 nan 8.230 nan 0.000 0.464 79 E N 1.867 122.061 120.200 -0.010 0.000 2.263 79 E HA 0.086 4.436 4.350 0.000 0.000 0.264 79 E C -0.116 176.541 176.600 0.095 0.000 0.923 79 E CA -0.558 55.873 56.400 0.052 0.000 0.802 79 E CB 1.656 31.387 29.700 0.051 0.000 1.228 79 E HN 0.471 nan 8.360 nan 0.000 0.417 80 Y N 2.069 122.386 120.300 0.028 0.000 2.193 80 Y HA -0.229 4.321 4.550 0.000 0.000 0.285 80 Y C 1.095 177.029 175.900 0.057 0.000 1.166 80 Y CA 2.222 60.342 58.100 0.034 0.000 1.181 80 Y CB 0.259 38.731 38.460 0.021 0.000 0.976 80 Y HN 0.587 nan 8.280 nan 0.000 0.520 81 E N -0.384 119.819 120.200 0.005 0.000 2.511 81 E HA -0.081 4.269 4.350 0.000 0.000 0.196 81 E C 1.028 177.637 176.600 0.016 0.000 1.066 81 E CA 0.908 57.295 56.400 -0.022 0.000 0.871 81 E CB -0.171 29.583 29.700 0.089 0.000 0.863 81 E HN 0.469 nan 8.360 nan 0.000 0.520 82 D N -0.127 120.306 120.400 0.055 0.000 2.349 82 D HA 0.030 4.670 4.640 0.000 0.000 0.215 82 D C 0.180 176.594 176.300 0.190 0.000 1.016 82 D CA 0.295 54.419 54.000 0.207 0.000 0.870 82 D CB 0.158 41.077 40.800 0.198 0.000 0.917 82 D HN 0.200 nan 8.370 nan 0.000 0.524 83 M N 0.695 120.293 119.600 -0.003 0.000 2.185 83 M HA 0.448 4.928 4.480 0.000 0.000 0.357 83 M C 0.874 177.167 176.300 -0.011 0.000 1.260 83 M CA 0.224 55.518 55.300 -0.010 0.000 1.124 83 M CB 1.322 33.829 32.600 -0.155 0.000 1.600 83 M HN 0.018 nan 8.290 nan 0.000 0.467 84 G N 3.257 112.088 108.800 0.052 0.000 2.367 84 G HA2 0.386 4.346 3.960 0.000 0.000 0.272 84 G HA3 0.386 4.346 3.960 0.000 0.000 0.272 84 G C -1.861 173.035 174.900 -0.006 0.000 1.271 84 G CA -0.929 44.159 45.100 -0.019 0.000 0.893 84 G HN 0.556 nan 8.290 nan 0.000 0.485 85 I N 0.460 120.964 120.570 -0.110 0.000 2.441 85 I HA 0.495 4.665 4.170 0.000 0.000 0.295 85 I C -1.134 174.755 176.117 -0.380 0.000 0.994 85 I CA -0.739 60.456 61.300 -0.174 0.000 1.144 85 I CB 1.823 39.699 38.000 -0.206 0.000 1.314 85 I HN 0.399 nan 8.210 nan 0.000 0.445 86 Y N 5.382 125.487 120.300 -0.324 0.000 2.328 86 Y HA 0.483 5.033 4.550 0.000 0.000 0.337 86 Y C -0.557 175.042 175.900 -0.502 0.000 1.008 86 Y CA -0.296 57.658 58.100 -0.243 0.000 1.129 86 Y CB 0.877 39.318 38.460 -0.032 0.000 1.185 86 Y HN 0.333 nan 8.280 nan 0.000 0.476 87 Y N 1.562 121.705 120.300 -0.261 0.000 2.567 87 Y HA 0.627 5.177 4.550 0.000 0.000 0.333 87 Y C 0.173 175.830 175.900 -0.406 0.000 1.106 87 Y CA -1.383 56.431 58.100 -0.478 0.000 1.157 87 Y CB 1.497 39.231 38.460 -1.209 0.000 1.277 87 Y HN 0.703 nan 8.280 nan 0.000 0.490 88 c N 2.465 120.936 118.600 -0.215 0.000 2.802 88 c HA 0.871 5.441 4.570 0.000 0.000 0.307 88 c C -1.458 172.511 174.090 -0.201 0.000 1.222 88 c CA -1.039 54.992 56.329 -0.497 0.000 1.580 88 c CB 1.219 43.117 42.510 -1.019 0.000 2.119 88 c HN 0.909 nan 8.230 nan 0.000 0.479 89 L N 3.642 124.745 121.223 -0.201 0.000 2.476 89 L HA 0.529 4.869 4.340 0.000 0.000 0.269 89 L C -0.973 175.804 176.870 -0.156 0.000 0.965 89 L CA 0.001 54.731 54.840 -0.183 0.000 0.845 89 L CB 2.047 44.090 42.059 -0.027 0.000 1.259 89 L HN 1.153 nan 8.230 nan 0.000 0.403 90 Q N 4.366 124.040 119.800 -0.211 0.000 2.235 90 Q HA 0.403 4.743 4.340 0.000 0.000 0.250 90 Q C -0.982 174.967 176.000 -0.086 0.000 0.909 90 Q CA -0.082 55.595 55.803 -0.210 0.000 0.910 90 Q CB 1.283 29.890 28.738 -0.218 0.000 1.223 90 Q HN 0.566 nan 8.270 nan 0.000 0.432 91 Y N -0.899 119.358 120.300 -0.070 0.000 2.809 91 Y HA 0.400 4.950 4.550 0.000 0.000 0.251 91 Y C 0.366 176.192 175.900 -0.123 0.000 1.136 91 Y CA -0.811 57.253 58.100 -0.059 0.000 1.185 91 Y CB -0.167 38.278 38.460 -0.025 0.000 1.260 91 Y HN 0.681 nan 8.280 nan 0.000 0.576 92 D N 1.020 121.225 120.400 -0.326 0.000 2.144 92 D HA -0.117 4.523 4.640 0.000 0.000 0.199 92 D C -0.022 176.096 176.300 -0.304 0.000 0.984 92 D CA 1.822 55.618 54.000 -0.340 0.000 0.834 92 D CB 0.349 41.052 40.800 -0.162 0.000 0.955 92 D HN 0.455 nan 8.370 nan 0.000 0.465 93 D N -2.361 117.919 120.400 -0.200 0.000 2.559 93 D HA 0.236 4.876 4.640 0.000 0.000 0.250 93 D C -1.126 175.151 176.300 -0.038 0.000 1.135 93 D CA -0.687 53.193 54.000 -0.200 0.000 0.955 93 D CB 0.917 41.653 40.800 -0.107 0.000 1.442 93 D HN -0.244 nan 8.370 nan 0.000 0.471 94 F N 1.282 121.204 119.950 -0.047 0.000 2.379 94 F HA 0.445 4.972 4.527 0.000 0.000 0.332 94 F C -1.285 174.500 175.800 -0.025 0.000 1.096 94 F CA -2.203 55.778 58.000 -0.032 0.000 1.105 94 F CB 0.152 39.136 39.000 -0.026 0.000 1.189 94 F HN 0.002 nan 8.300 nan 0.000 0.515 95 P HA 0.234 nan 4.420 nan 0.000 0.277 95 P C -0.517 176.866 177.300 0.139 0.000 1.240 95 P CA -0.418 62.771 63.100 0.149 0.000 0.798 95 P CB 0.867 32.603 31.700 0.059 0.000 0.979 96 L N 1.629 122.929 121.223 0.127 0.000 2.514 96 L HA 0.158 4.498 4.340 0.000 0.000 0.280 96 L C 1.143 177.979 176.870 -0.057 0.000 1.223 96 L CA 0.685 55.536 54.840 0.019 0.000 0.864 96 L CB -0.342 41.692 42.059 -0.041 0.000 1.118 96 L HN 0.587 nan 8.230 nan 0.000 0.494 97 T N -0.868 113.588 114.554 -0.164 0.000 2.909 97 T HA 0.697 5.047 4.350 0.000 0.000 0.299 97 T C -0.681 173.894 174.700 -0.209 0.000 1.073 97 T CA -0.736 61.327 62.100 -0.062 0.000 0.999 97 T CB 1.630 70.510 68.868 0.019 0.000 1.098 97 T HN 0.188 nan 8.240 nan 0.000 0.477 98 F N 0.232 120.202 119.950 0.035 0.000 2.613 98 F HA 0.834 5.361 4.527 -0.000 0.000 0.342 98 F C 1.098 176.919 175.800 0.036 0.000 1.066 98 F CA -0.787 57.237 58.000 0.041 0.000 1.002 98 F CB 1.321 40.352 39.000 0.051 0.000 1.319 98 F HN 1.005 nan 8.300 nan 0.000 0.495 99 G N -0.642 108.320 108.800 0.270 0.000 2.491 99 G HA2 0.505 4.465 3.960 0.000 0.000 0.327 99 G HA3 0.505 4.465 3.960 0.000 0.000 0.327 99 G C 0.325 175.372 174.900 0.244 0.000 1.189 99 G CA -0.292 44.910 45.100 0.170 0.000 0.956 99 G HN 0.843 nan 8.290 nan 0.000 0.491 100 A N -0.935 121.982 122.820 0.160 0.000 2.014 100 A HA 0.524 4.844 4.320 0.000 0.000 0.218 100 A C 1.444 179.136 177.584 0.179 0.000 1.163 100 A CA 1.755 53.888 52.037 0.161 0.000 0.652 100 A CB -0.702 18.350 19.000 0.087 0.000 0.808 100 A HN 2.469 nan 8.150 nan 0.000 0.449 101 G N -3.450 105.367 108.800 0.029 0.000 2.362 101 G HA2 0.353 4.313 3.960 0.000 0.000 0.656 101 G HA3 0.353 4.313 3.960 0.000 0.000 0.656 101 G C -0.742 174.033 174.900 -0.207 0.000 1.376 101 G CA -0.342 44.543 45.100 -0.358 0.000 0.971 101 G HN 0.626 nan 8.290 nan 0.000 0.636 102 T N 0.631 115.051 114.554 -0.223 0.000 3.031 102 T HA 0.546 4.896 4.350 0.000 0.000 0.305 102 T C -0.235 174.437 174.700 -0.048 0.000 0.985 102 T CA -0.604 61.450 62.100 -0.077 0.000 1.008 102 T CB 1.657 70.513 68.868 -0.019 0.000 1.005 102 T HN 0.759 nan 8.240 nan 0.000 0.444 103 K N 3.551 123.911 120.400 -0.067 0.000 2.213 103 K HA 0.651 4.971 4.320 0.000 0.000 0.270 103 K C -1.168 175.406 176.600 -0.044 0.000 1.002 103 K CA -0.730 55.536 56.287 -0.035 0.000 0.868 103 K CB 0.618 33.096 32.500 -0.037 0.000 1.093 103 K HN 0.282 nan 8.250 nan 0.000 0.454 104 L N 4.054 125.290 121.223 0.022 0.000 2.307 104 L HA 0.453 4.793 4.340 0.000 0.000 0.284 104 L C -0.833 176.062 176.870 0.041 0.000 1.023 104 L CA -0.028 54.811 54.840 -0.002 0.000 0.810 104 L CB 1.677 43.762 42.059 0.044 0.000 1.231 104 L HN 0.774 nan 8.230 nan 0.000 0.423 105 D N 2.181 122.619 120.400 0.062 0.000 2.552 105 D HA 0.474 5.114 4.640 0.000 0.000 0.239 105 D C -0.774 175.632 176.300 0.177 0.000 1.139 105 D CA -0.386 53.710 54.000 0.161 0.000 0.914 105 D CB 1.947 42.935 40.800 0.314 0.000 1.461 105 D HN 0.203 nan 8.370 nan 0.000 0.462 106 L N 1.240 122.564 121.223 0.169 0.000 2.313 106 L HA 0.227 4.567 4.340 0.000 0.000 0.282 106 L C 0.952 177.915 176.870 0.155 0.000 1.092 106 L CA -0.375 54.545 54.840 0.133 0.000 0.831 106 L CB 0.327 42.437 42.059 0.085 0.000 1.159 106 L HN 0.188 nan 8.230 nan 0.000 0.442 107 K N 5.264 125.761 120.400 0.161 0.000 2.380 107 K HA 0.309 4.629 4.320 0.000 0.000 0.267 107 K C -0.361 176.153 176.600 -0.142 0.000 0.990 107 K CA -0.073 56.294 56.287 0.134 0.000 0.946 107 K CB 0.653 33.257 32.500 0.174 0.000 0.937 107 K HN 0.769 nan 8.250 nan 0.000 0.491 108 R N 1.106 121.370 120.500 -0.392 0.000 2.733 108 R HA 0.506 4.846 4.340 0.000 0.000 0.272 108 R C -1.509 174.621 176.300 -0.284 0.000 1.029 108 R CA -0.978 54.878 56.100 -0.406 0.000 0.888 108 R CB 0.604 30.584 30.300 -0.533 0.000 1.251 108 R HN 0.536 nan 8.270 nan 0.000 0.464 109 A N 1.001 123.736 122.820 -0.142 0.000 2.498 109 A HA 0.153 4.473 4.320 0.000 0.000 0.239 109 A C -0.432 177.176 177.584 0.040 0.000 1.068 109 A CA -0.012 52.010 52.037 -0.024 0.000 0.766 109 A CB -0.105 18.891 19.000 -0.007 0.000 1.003 109 A HN 0.611 nan 8.150 nan 0.000 0.497 110 D N 0.849 121.353 120.400 0.173 0.000 2.458 110 D HA 0.417 5.057 4.640 0.000 0.000 0.243 110 D C 0.148 176.596 176.300 0.247 0.000 1.146 110 D CA 1.311 55.500 54.000 0.315 0.000 0.877 110 D CB 1.046 41.992 40.800 0.243 0.000 1.176 110 D HN 0.704 nan 8.370 nan 0.000 0.461 111 A N 1.498 124.510 122.820 0.320 0.000 2.393 111 A HA 0.686 5.006 4.320 0.000 0.000 0.306 111 A C -0.390 177.312 177.584 0.197 0.000 1.050 111 A CA -0.713 51.456 52.037 0.219 0.000 0.724 111 A CB 1.562 20.670 19.000 0.179 0.000 1.248 111 A HN 0.531 nan 8.150 nan 0.000 0.424 112 A N 3.152 126.040 122.820 0.114 0.000 2.316 112 A HA 0.764 5.084 4.320 0.000 0.000 0.284 112 A C -2.487 175.099 177.584 0.005 0.000 1.115 112 A CA -1.416 50.620 52.037 -0.001 0.000 0.812 112 A CB -0.339 18.681 19.000 0.034 0.000 1.064 112 A HN 0.570 nan 8.150 nan 0.000 0.489 113 P HA 0.255 nan 4.420 nan 0.000 0.272 113 P C -0.355 176.961 177.300 0.026 0.000 1.230 113 P CA 0.100 63.213 63.100 0.022 0.000 0.788 113 P CB 0.542 32.129 31.700 -0.188 0.000 0.949 114 T N 1.448 116.045 114.554 0.072 0.000 2.770 114 T HA 0.359 4.709 4.350 0.000 0.000 0.297 114 T C -0.383 174.353 174.700 0.061 0.000 0.997 114 T CA -0.330 61.803 62.100 0.054 0.000 0.949 114 T CB 0.155 69.061 68.868 0.063 0.000 0.941 114 T HN -0.005 nan 8.240 nan 0.000 0.457 115 V N 3.612 123.540 119.914 0.022 0.000 2.427 115 V HA 0.590 4.710 4.120 0.000 0.000 0.286 115 V C 0.193 176.295 176.094 0.015 0.000 1.034 115 V CA -0.612 61.697 62.300 0.015 0.000 0.893 115 V CB 1.789 33.584 31.823 -0.048 0.000 0.982 115 V HN 0.847 nan 8.190 nan 0.000 0.452 116 S N 4.541 120.274 115.700 0.056 0.000 2.532 116 S HA 0.656 5.126 4.470 0.000 0.000 0.299 116 S C -0.659 173.860 174.600 -0.135 0.000 1.105 116 S CA -0.368 57.818 58.200 -0.025 0.000 1.018 116 S CB 1.597 64.917 63.200 0.200 0.000 1.021 116 S HN 0.667 nan 8.310 nan 0.000 0.483 117 I N 3.277 123.626 120.570 -0.369 0.000 2.441 117 I HA 0.592 4.762 4.170 0.000 0.000 0.295 117 I C -1.784 173.924 176.117 -0.681 0.000 0.994 117 I CA -0.966 60.149 61.300 -0.307 0.000 1.144 117 I CB 0.786 38.739 38.000 -0.079 0.000 1.314 117 I HN 0.529 nan 8.210 nan 0.000 0.445 118 F N 7.484 127.343 119.950 -0.152 0.000 2.496 118 F HA 0.483 5.010 4.527 -0.000 0.000 0.341 118 F C -2.207 173.379 175.800 -0.357 0.000 1.134 118 F CA -2.243 55.603 58.000 -0.257 0.000 0.968 118 F CB 1.111 40.001 39.000 -0.183 0.000 1.205 118 F HN 0.262 nan 8.300 nan 0.000 0.436 119 P HA 0.040 nan 4.420 nan 0.000 0.267 119 P C -2.319 174.862 177.300 -0.199 0.000 1.201 119 P CA -0.582 62.221 63.100 -0.494 0.000 0.775 119 P CB -0.054 31.331 31.700 -0.525 0.000 0.854 120 P HA -0.022 nan 4.420 nan 0.000 0.271 120 P C -0.180 177.043 177.300 -0.129 0.000 1.233 120 P CA 0.151 63.104 63.100 -0.244 0.000 0.795 120 P CB 0.136 31.584 31.700 -0.420 0.000 0.936 121 S N -0.833 114.808 115.700 -0.099 0.000 2.585 121 S HA 0.235 4.705 4.470 0.000 0.000 0.277 121 S C 1.232 175.809 174.600 -0.039 0.000 1.241 121 S CA -0.344 57.823 58.200 -0.055 0.000 1.041 121 S CB 0.789 63.959 63.200 -0.049 0.000 0.987 121 S HN 0.288 nan 8.310 nan 0.000 0.512 122 S N 1.768 117.460 115.700 -0.014 0.000 2.374 122 S HA -0.177 4.293 4.470 0.000 0.000 0.227 122 S C 1.794 176.391 174.600 -0.006 0.000 1.037 122 S CA 1.860 60.060 58.200 0.000 0.000 1.024 122 S CB -0.593 62.613 63.200 0.009 0.000 0.861 122 S HN 0.904 nan 8.310 nan 0.000 0.456 123 E N 1.112 121.304 120.200 -0.013 0.000 2.150 123 E HA -0.202 4.148 4.350 0.000 0.000 0.193 123 E C 2.199 178.786 176.600 -0.021 0.000 0.985 123 E CA 0.762 57.153 56.400 -0.014 0.000 0.814 123 E CB -0.258 29.433 29.700 -0.016 0.000 0.752 123 E HN 0.565 nan 8.360 nan 0.000 0.466 124 Q N 1.030 120.809 119.800 -0.036 0.000 2.016 124 Q HA -0.121 4.219 4.340 0.000 0.000 0.200 124 Q C 2.457 178.436 176.000 -0.035 0.000 0.978 124 Q CA 0.876 56.651 55.803 -0.047 0.000 0.833 124 Q CB -0.024 28.668 28.738 -0.077 0.000 0.895 124 Q HN 0.301 nan 8.270 nan 0.000 0.427 125 L N 0.138 121.342 121.223 -0.031 0.000 2.021 125 L HA -0.213 4.127 4.340 0.000 0.000 0.215 125 L C 1.924 178.802 176.870 0.013 0.000 1.074 125 L CA 1.419 56.260 54.840 0.002 0.000 0.760 125 L CB -0.546 41.531 42.059 0.030 0.000 0.889 125 L HN 0.182 nan 8.230 nan 0.000 0.433 126 T N -0.521 114.038 114.554 0.008 0.000 3.650 126 T HA -0.000 4.350 4.350 0.000 0.000 0.254 126 T C 0.823 175.525 174.700 0.004 0.000 1.130 126 T CA 0.832 62.938 62.100 0.009 0.000 0.984 126 T CB -0.324 68.548 68.868 0.007 0.000 1.039 126 T HN 0.425 nan 8.240 nan 0.000 0.586 127 S N -1.257 114.444 115.700 0.001 0.000 2.927 127 S HA 0.434 4.904 4.470 0.000 0.000 0.246 127 S C 1.396 175.996 174.600 -0.001 0.000 0.907 127 S CA -0.277 57.922 58.200 -0.001 0.000 1.326 127 S CB 0.543 63.738 63.200 -0.007 0.000 1.216 127 S HN 0.543 nan 8.310 nan 0.000 0.652 128 G N 0.759 109.563 108.800 0.006 0.000 2.195 128 G HA2 -0.066 3.894 3.960 0.000 0.000 0.246 128 G HA3 -0.066 3.894 3.960 0.000 0.000 0.246 128 G C 0.322 175.226 174.900 0.005 0.000 0.984 128 G CA -0.134 44.973 45.100 0.011 0.000 0.633 128 G HN 1.109 nan 8.290 nan 0.000 0.525 129 G N -0.728 108.063 108.800 -0.015 0.000 2.489 129 G HA2 0.859 4.819 3.960 0.000 0.000 0.327 129 G HA3 0.859 4.819 3.960 0.000 0.000 0.327 129 G C -0.399 174.457 174.900 -0.072 0.000 1.189 129 G CA -0.008 45.070 45.100 -0.036 0.000 0.962 129 G HN 1.615 nan 8.290 nan 0.000 0.486 130 A N 0.451 123.200 122.820 -0.118 0.000 2.411 130 A HA 0.706 5.026 4.320 0.000 0.000 0.285 130 A C -0.310 177.101 177.584 -0.290 0.000 1.129 130 A CA -0.461 51.414 52.037 -0.270 0.000 0.736 130 A CB 1.281 20.064 19.000 -0.361 0.000 1.186 130 A HN 0.670 nan 8.150 nan 0.000 0.445 131 S N 1.071 116.608 115.700 -0.271 0.000 2.437 131 S HA 0.563 5.033 4.470 0.000 0.000 0.305 131 S C -0.207 174.242 174.600 -0.252 0.000 1.109 131 S CA -0.481 57.577 58.200 -0.237 0.000 1.099 131 S CB 1.441 64.540 63.200 -0.167 0.000 1.004 131 S HN 0.608 nan 8.310 nan 0.000 0.475 132 V N 4.184 123.935 119.914 -0.272 0.000 2.370 132 V HA 0.444 4.564 4.120 0.000 0.000 0.279 132 V C -0.180 175.904 176.094 -0.017 0.000 1.029 132 V CA -0.613 61.609 62.300 -0.131 0.000 0.870 132 V CB 1.369 33.147 31.823 -0.075 0.000 0.984 132 V HN 0.659 nan 8.190 nan 0.000 0.451 133 V N 3.786 123.762 119.914 0.103 0.000 2.513 133 V HA 0.449 4.569 4.120 0.000 0.000 0.299 133 V C -0.190 175.993 176.094 0.149 0.000 1.035 133 V CA -0.429 61.902 62.300 0.051 0.000 0.889 133 V CB 1.848 33.539 31.823 -0.220 0.000 0.988 133 V HN 0.965 nan 8.190 nan 0.000 0.440 134 c N 5.294 123.950 118.600 0.093 0.000 2.396 134 c HA 0.677 5.247 4.570 0.000 0.000 0.321 134 c C -0.681 173.339 174.090 -0.116 0.000 1.233 134 c CA -0.714 55.600 56.329 -0.025 0.000 1.440 134 c CB 0.434 42.877 42.510 -0.111 0.000 2.110 134 c HN 0.689 nan 8.230 nan 0.000 0.473 135 F N 4.967 125.007 119.950 0.150 0.000 2.427 135 F HA 0.625 5.152 4.527 0.000 0.000 0.346 135 F C -0.075 175.752 175.800 0.045 0.000 1.120 135 F CA -0.941 57.119 58.000 0.101 0.000 1.033 135 F CB 1.075 40.169 39.000 0.157 0.000 1.126 135 F HN 0.221 nan 8.300 nan 0.000 0.462 136 L N 4.732 126.088 121.223 0.223 0.000 2.324 136 L HA 0.378 4.718 4.340 0.000 0.000 0.274 136 L C -0.280 176.778 176.870 0.312 0.000 1.012 136 L CA -0.365 54.554 54.840 0.133 0.000 0.859 136 L CB 0.790 42.800 42.059 -0.081 0.000 1.224 136 L HN 0.645 nan 8.230 nan 0.000 0.429 137 N N 1.752 120.606 118.700 0.257 0.000 2.238 137 N HA 0.493 5.233 4.740 0.000 0.000 0.302 137 N C -0.894 174.725 175.510 0.182 0.000 1.072 137 N CA -0.794 52.384 53.050 0.213 0.000 0.792 137 N CB 1.371 39.916 38.487 0.097 0.000 1.425 137 N HN 0.502 nan 8.380 nan 0.000 0.478 138 N N -0.117 118.632 118.700 0.082 0.000 2.765 138 N HA -0.160 4.580 4.740 0.000 0.000 0.254 138 N C -1.684 173.883 175.510 0.095 0.000 1.094 138 N CA 0.827 53.894 53.050 0.027 0.000 0.680 138 N CB -1.371 37.140 38.487 0.040 0.000 0.902 138 N HN 0.571 nan 8.380 nan 0.000 0.557 139 F N -1.760 118.268 119.950 0.130 0.000 2.654 139 F HA 0.875 5.402 4.527 0.000 0.000 0.334 139 F C -0.582 175.407 175.800 0.315 0.000 1.078 139 F CA -1.384 56.674 58.000 0.096 0.000 0.986 139 F CB 1.260 40.177 39.000 -0.139 0.000 1.362 139 F HN -0.006 nan 8.300 nan 0.000 0.498 140 Y N 1.143 121.671 120.300 0.379 0.000 2.521 140 Y HA 0.566 5.116 4.550 0.000 0.000 0.332 140 Y C -3.023 173.174 175.900 0.494 0.000 1.121 140 Y CA -2.155 56.193 58.100 0.413 0.000 1.037 140 Y CB 2.517 41.119 38.460 0.237 0.000 1.330 140 Y HN 0.473 nan 8.280 nan 0.000 0.452 141 P HA 0.202 nan 4.420 nan 0.000 0.289 141 P C 0.083 177.335 177.300 -0.079 0.000 1.299 141 P CA -0.247 62.415 63.100 -0.730 0.000 0.766 141 P CB 1.107 32.389 31.700 -0.697 0.000 1.226 142 K N -0.516 119.668 120.400 -0.360 0.000 2.160 142 K HA -0.168 4.152 4.320 0.000 0.000 0.206 142 K C 0.222 176.883 176.600 0.102 0.000 1.047 142 K CA 1.268 57.330 56.287 -0.375 0.000 0.930 142 K CB -0.318 31.664 32.500 -0.863 0.000 0.720 142 K HN 0.398 nan 8.250 nan 0.000 0.450 143 E N 1.029 121.239 120.200 0.017 0.000 2.498 143 E HA 0.060 4.410 4.350 0.000 0.000 0.252 143 E C -0.843 175.851 176.600 0.157 0.000 1.025 143 E CA 0.517 56.938 56.400 0.034 0.000 0.938 143 E CB 0.227 29.877 29.700 -0.083 0.000 0.947 143 E HN 0.214 nan 8.360 nan 0.000 0.478 144 I N 3.591 124.295 120.570 0.223 0.000 2.775 144 I HA 0.303 4.473 4.170 0.000 0.000 0.295 144 I C -1.278 174.947 176.117 0.180 0.000 1.287 144 I CA -0.714 60.691 61.300 0.176 0.000 1.029 144 I CB 1.872 39.862 38.000 -0.016 0.000 1.282 144 I HN 0.382 nan 8.210 nan 0.000 0.426 145 N N 4.670 123.412 118.700 0.072 0.000 2.342 145 N HA 0.647 5.387 4.740 0.000 0.000 0.293 145 N C -1.616 173.895 175.510 0.001 0.000 1.026 145 N CA -0.432 52.655 53.050 0.062 0.000 0.857 145 N CB 2.254 40.762 38.487 0.034 0.000 1.256 145 N HN 0.188 nan 8.380 nan 0.000 0.484 146 V N 3.662 123.584 119.914 0.014 0.000 2.409 146 V HA 0.447 4.567 4.120 0.000 0.000 0.291 146 V C -0.518 175.547 176.094 -0.048 0.000 1.020 146 V CA -0.783 61.472 62.300 -0.074 0.000 0.848 146 V CB 1.285 33.044 31.823 -0.107 0.000 0.990 146 V HN 0.588 nan 8.190 nan 0.000 0.430 147 K N 3.088 123.424 120.400 -0.106 0.000 2.259 147 K HA 0.501 4.821 4.320 0.000 0.000 0.252 147 K C -1.538 174.999 176.600 -0.105 0.000 0.936 147 K CA -0.669 55.603 56.287 -0.024 0.000 0.810 147 K CB 2.064 34.572 32.500 0.014 0.000 1.143 147 K HN 0.511 nan 8.250 nan 0.000 0.427 148 W N 1.908 123.213 121.300 0.008 0.000 2.351 148 W HA 0.360 5.020 4.660 0.000 0.000 0.311 148 W C 0.020 176.530 176.519 -0.014 0.000 1.168 148 W CA -0.454 56.897 57.345 0.010 0.000 1.200 148 W CB 1.405 30.881 29.460 0.026 0.000 1.221 148 W HN 0.315 nan 8.180 nan 0.000 0.519 149 K N 4.327 124.853 120.400 0.210 0.000 2.450 149 K HA 0.464 4.784 4.320 0.000 0.000 0.257 149 K C -0.761 175.839 176.600 0.000 0.000 0.953 149 K CA -0.577 55.752 56.287 0.070 0.000 0.844 149 K CB 1.432 33.935 32.500 0.005 0.000 1.103 149 K HN 0.336 nan 8.250 nan 0.000 0.429 150 I N 3.045 123.550 120.570 -0.109 0.000 2.331 150 I HA 0.055 4.225 4.170 0.000 0.000 0.292 150 I C 0.020 175.947 176.117 -0.317 0.000 0.998 150 I CA -0.369 60.709 61.300 -0.368 0.000 1.267 150 I CB 1.138 38.828 38.000 -0.518 0.000 1.386 150 I HN 0.684 nan 8.210 nan 0.000 0.476 151 D N 5.839 126.043 120.400 -0.327 0.000 2.713 151 D HA -0.229 4.411 4.640 0.000 0.000 0.231 151 D C 1.133 177.375 176.300 -0.098 0.000 1.173 151 D CA 1.472 55.373 54.000 -0.166 0.000 0.628 151 D CB -0.629 40.135 40.800 -0.060 0.000 1.033 151 D HN 1.172 nan 8.370 nan 0.000 0.419 152 G N -0.986 107.758 108.800 -0.092 0.000 2.176 152 G HA2 -0.248 3.712 3.960 0.000 0.000 0.232 152 G HA3 -0.248 3.712 3.960 0.000 0.000 0.232 152 G C 0.251 175.126 174.900 -0.042 0.000 0.986 152 G CA 0.657 45.724 45.100 -0.055 0.000 0.643 152 G HN 1.145 nan 8.290 nan 0.000 0.522 153 S N -0.398 115.271 115.700 -0.052 0.000 2.536 153 S HA 0.687 5.157 4.470 0.000 0.000 0.298 153 S C -0.235 174.354 174.600 -0.018 0.000 1.083 153 S CA 0.251 58.433 58.200 -0.031 0.000 0.995 153 S CB 2.508 65.692 63.200 -0.027 0.000 1.058 153 S HN 0.927 nan 8.310 nan 0.000 0.488 154 E N 1.053 121.256 120.200 0.005 0.000 2.392 154 E HA 0.288 4.638 4.350 0.000 0.000 0.264 154 E C -0.336 176.286 176.600 0.038 0.000 1.024 154 E CA -0.439 55.982 56.400 0.036 0.000 0.903 154 E CB 0.545 30.265 29.700 0.034 0.000 0.963 154 E HN 0.559 nan 8.360 nan 0.000 0.432 155 R N 3.429 123.974 120.500 0.074 0.000 2.422 155 R HA 0.138 4.478 4.340 0.000 0.000 0.307 155 R C 0.055 176.392 176.300 0.063 0.000 1.004 155 R CA -0.230 55.897 56.100 0.045 0.000 0.882 155 R CB 0.835 31.148 30.300 0.020 0.000 1.164 155 R HN 0.714 nan 8.270 nan 0.000 0.489 156 Q N 1.536 121.363 119.800 0.045 0.000 2.089 156 Q HA 0.067 4.407 4.340 0.000 0.000 0.195 156 Q C 0.051 176.071 176.000 0.034 0.000 0.963 156 Q CA 0.649 56.484 55.803 0.054 0.000 0.834 156 Q CB -0.076 28.690 28.738 0.047 0.000 0.906 156 Q HN 0.453 nan 8.270 nan 0.000 0.452 157 N N -0.701 118.006 118.700 0.013 0.000 2.434 157 N HA 0.282 5.022 4.740 0.000 0.000 0.266 157 N C 0.643 176.136 175.510 -0.029 0.000 1.223 157 N CA 1.290 54.341 53.050 0.002 0.000 0.972 157 N CB 0.929 39.418 38.487 0.004 0.000 1.207 157 N HN 0.315 nan 8.380 nan 0.000 0.525 158 G N -1.009 107.771 108.800 -0.033 0.000 2.234 158 G HA2 -0.253 3.707 3.960 0.000 0.000 0.260 158 G HA3 -0.253 3.707 3.960 0.000 0.000 0.260 158 G C -0.166 174.675 174.900 -0.100 0.000 0.987 158 G CA 0.512 45.572 45.100 -0.066 0.000 0.625 158 G HN 0.524 nan 8.290 nan 0.000 0.532 159 V N 1.006 120.871 119.914 -0.081 0.000 2.637 159 V HA 0.592 4.712 4.120 0.000 0.000 0.296 159 V C 0.474 176.580 176.094 0.019 0.000 1.046 159 V CA 0.156 62.417 62.300 -0.065 0.000 1.066 159 V CB 1.638 33.490 31.823 0.048 0.000 0.968 159 V HN 0.413 nan 8.190 nan 0.000 0.483 160 L N 4.307 125.551 121.223 0.036 0.000 2.441 160 L HA 0.565 4.905 4.340 0.000 0.000 0.270 160 L C -1.065 175.866 176.870 0.101 0.000 0.973 160 L CA -0.134 54.745 54.840 0.064 0.000 0.842 160 L CB 1.770 43.846 42.059 0.027 0.000 1.239 160 L HN 0.574 nan 8.230 nan 0.000 0.406 161 D N 2.302 122.785 120.400 0.139 0.000 2.256 161 D HA 0.511 5.151 4.640 0.000 0.000 0.240 161 D C -0.906 175.495 176.300 0.169 0.000 1.062 161 D CA 0.050 54.129 54.000 0.132 0.000 0.832 161 D CB 2.178 43.113 40.800 0.224 0.000 1.135 161 D HN 0.240 nan 8.370 nan 0.000 0.484 162 S N 1.958 117.695 115.700 0.061 0.000 2.557 162 S HA 0.460 4.930 4.470 0.000 0.000 0.291 162 S C -1.356 173.280 174.600 0.060 0.000 1.116 162 S CA -0.782 57.509 58.200 0.151 0.000 0.992 162 S CB 0.945 64.221 63.200 0.126 0.000 1.028 162 S HN 0.309 nan 8.310 nan 0.000 0.484 163 W N 3.659 125.041 121.300 0.137 0.000 2.478 163 W HA 0.329 4.989 4.660 -0.000 0.000 0.318 163 W C 0.519 177.120 176.519 0.136 0.000 1.062 163 W CA -0.593 56.843 57.345 0.153 0.000 1.210 163 W CB 1.803 31.344 29.460 0.135 0.000 1.325 163 W HN 0.721 nan 8.180 nan 0.000 0.496 164 T N -0.283 114.451 114.554 0.302 0.000 2.874 164 T HA 0.296 4.646 4.350 0.000 0.000 0.281 164 T C -0.004 174.877 174.700 0.302 0.000 0.994 164 T CA -0.536 61.698 62.100 0.223 0.000 1.015 164 T CB 2.033 70.975 68.868 0.123 0.000 1.028 164 T HN 0.316 nan 8.240 nan 0.000 0.523 165 E N 0.179 120.507 120.200 0.213 0.000 2.371 165 E HA 0.158 4.508 4.350 0.000 0.000 0.257 165 E C 0.151 176.814 176.600 0.105 0.000 1.134 165 E CA -0.448 56.084 56.400 0.221 0.000 0.919 165 E CB 0.516 30.301 29.700 0.143 0.000 1.025 165 E HN 0.680 nan 8.360 nan 0.000 0.438 166 Q N 1.753 121.531 119.800 -0.036 0.000 2.308 166 Q HA -0.148 4.192 4.340 0.000 0.000 0.313 166 Q C -0.551 175.351 176.000 -0.164 0.000 1.075 166 Q CA 0.342 55.882 55.803 -0.440 0.000 0.995 166 Q CB 0.405 28.891 28.738 -0.420 0.000 1.107 166 Q HN 0.416 nan 8.270 nan 0.000 0.380 167 D N 2.019 122.306 120.400 -0.188 0.000 2.350 167 D HA -0.023 4.617 4.640 0.000 0.000 0.249 167 D C 0.604 176.880 176.300 -0.040 0.000 1.119 167 D CA 0.381 54.332 54.000 -0.081 0.000 0.886 167 D CB 1.118 41.862 40.800 -0.092 0.000 1.195 167 D HN 0.726 nan 8.370 nan 0.000 0.437 168 S N 4.192 119.896 115.700 0.007 0.000 2.406 168 S HA -0.143 4.327 4.470 0.000 0.000 0.228 168 S C 1.473 176.028 174.600 -0.076 0.000 1.020 168 S CA 0.525 58.737 58.200 0.019 0.000 0.965 168 S CB 0.081 63.309 63.200 0.047 0.000 0.798 168 S HN 0.483 nan 8.310 nan 0.000 0.488 169 K N 2.354 122.710 120.400 -0.074 0.000 1.991 169 K HA 0.001 4.321 4.320 0.000 0.000 0.208 169 K C 1.732 178.286 176.600 -0.076 0.000 1.038 169 K CA 1.490 57.726 56.287 -0.084 0.000 0.943 169 K CB -1.069 31.390 32.500 -0.069 0.000 0.736 169 K HN 0.623 nan 8.250 nan 0.000 0.440 170 D N 0.313 120.671 120.400 -0.070 0.000 2.340 170 D HA 0.020 4.660 4.640 0.000 0.000 0.220 170 D C -0.059 176.184 176.300 -0.095 0.000 1.039 170 D CA 0.249 54.205 54.000 -0.072 0.000 0.866 170 D CB 0.216 40.982 40.800 -0.056 0.000 0.913 170 D HN 0.051 nan 8.370 nan 0.000 0.523 171 S N -1.094 114.543 115.700 -0.104 0.000 3.261 171 S HA -0.182 4.288 4.470 0.000 0.000 0.287 171 S C 0.607 175.101 174.600 -0.176 0.000 1.281 171 S CA 1.104 59.219 58.200 -0.142 0.000 1.053 171 S CB -2.257 60.853 63.200 -0.150 0.000 1.251 171 S HN 0.873 nan 8.310 nan 0.000 0.659 172 T N -1.173 113.292 114.554 -0.147 0.000 2.884 172 T HA 0.757 5.107 4.350 0.000 0.000 0.277 172 T C -0.263 174.274 174.700 -0.271 0.000 0.976 172 T CA -0.525 61.527 62.100 -0.080 0.000 0.956 172 T CB 0.927 69.781 68.868 -0.023 0.000 1.113 172 T HN 0.175 nan 8.240 nan 0.000 0.554 173 Y N -1.172 118.945 120.300 -0.306 0.000 2.602 173 Y HA 0.708 5.258 4.550 0.000 0.000 0.342 173 Y C 0.269 175.702 175.900 -0.777 0.000 1.029 173 Y CA -1.144 56.700 58.100 -0.428 0.000 1.080 173 Y CB 2.423 40.705 38.460 -0.297 0.000 1.284 173 Y HN 0.747 nan 8.280 nan 0.000 0.485 174 S N 2.115 117.711 115.700 -0.173 0.000 2.540 174 S HA 0.768 5.238 4.470 0.000 0.000 0.275 174 S C -1.176 173.456 174.600 0.053 0.000 1.123 174 S CA -0.893 57.300 58.200 -0.011 0.000 0.907 174 S CB 1.347 64.549 63.200 0.003 0.000 1.081 174 S HN 0.638 nan 8.310 nan 0.000 0.476 175 M N 1.275 120.933 119.600 0.097 0.000 2.446 175 M HA 0.784 5.264 4.480 0.000 0.000 0.294 175 M C -0.971 175.321 176.300 -0.013 0.000 1.158 175 M CA -0.551 54.620 55.300 -0.214 0.000 0.899 175 M CB 2.228 34.310 32.600 -0.863 0.000 1.687 175 M HN 0.461 nan 8.290 nan 0.000 0.455 176 S N 1.494 117.206 115.700 0.021 0.000 2.472 176 S HA 0.688 5.158 4.470 0.000 0.000 0.303 176 S C -0.658 173.960 174.600 0.030 0.000 1.099 176 S CA -0.688 57.604 58.200 0.153 0.000 1.077 176 S CB 1.730 65.152 63.200 0.370 0.000 1.031 176 S HN 0.737 nan 8.310 nan 0.000 0.487 177 S N 2.034 117.773 115.700 0.065 0.000 2.498 177 S HA 0.573 5.043 4.470 0.000 0.000 0.324 177 S C -0.697 174.067 174.600 0.274 0.000 1.071 177 S CA -0.494 57.830 58.200 0.207 0.000 1.113 177 S CB 0.563 63.973 63.200 0.351 0.000 0.976 177 S HN 0.800 nan 8.310 nan 0.000 0.462 178 T N 5.033 119.652 114.554 0.108 0.000 2.758 178 T HA 0.374 4.724 4.350 0.000 0.000 0.285 178 T C -0.670 173.891 174.700 -0.230 0.000 0.981 178 T CA -0.415 61.655 62.100 -0.050 0.000 0.965 178 T CB 0.832 69.665 68.868 -0.058 0.000 0.927 178 T HN 0.427 nan 8.240 nan 0.000 0.448 179 L N 4.521 125.423 121.223 -0.536 0.000 2.264 179 L HA 0.467 4.807 4.340 0.000 0.000 0.287 179 L C -0.106 176.528 176.870 -0.394 0.000 1.039 179 L CA 0.071 54.490 54.840 -0.701 0.000 0.829 179 L CB 0.480 41.727 42.059 -1.353 0.000 1.211 179 L HN 0.514 nan 8.230 nan 0.000 0.427 180 T N 6.872 121.277 114.554 -0.248 0.000 2.744 180 T HA 0.634 4.984 4.350 0.000 0.000 0.291 180 T C -0.128 174.501 174.700 -0.119 0.000 0.957 180 T CA -0.124 61.876 62.100 -0.166 0.000 1.002 180 T CB 0.330 69.132 68.868 -0.110 0.000 0.919 180 T HN 0.466 nan 8.240 nan 0.000 0.468 181 L N 2.158 123.324 121.223 -0.096 0.000 2.279 181 L HA 0.711 5.051 4.340 0.000 0.000 0.262 181 L C 0.938 177.806 176.870 -0.002 0.000 1.019 181 L CA -1.330 53.497 54.840 -0.021 0.000 0.823 181 L CB 1.334 43.424 42.059 0.052 0.000 1.358 181 L HN 0.543 nan 8.230 nan 0.000 0.432 182 T N -3.418 111.159 114.554 0.039 0.000 2.849 182 T HA 0.211 4.561 4.350 0.000 0.000 0.284 182 T C 0.820 175.578 174.700 0.097 0.000 1.004 182 T CA -0.543 61.584 62.100 0.045 0.000 1.021 182 T CB 1.316 70.210 68.868 0.043 0.000 1.013 182 T HN 0.738 nan 8.240 nan 0.000 0.527 183 K N 0.502 120.953 120.400 0.086 0.000 2.063 183 K HA -0.188 4.132 4.320 0.000 0.000 0.208 183 K C 1.447 178.134 176.600 0.144 0.000 1.048 183 K CA 1.944 58.313 56.287 0.137 0.000 0.928 183 K CB -0.336 32.219 32.500 0.091 0.000 0.713 183 K HN 0.659 nan 8.250 nan 0.000 0.442 184 D N 0.624 121.079 120.400 0.092 0.000 2.092 184 D HA -0.218 4.422 4.640 0.000 0.000 0.193 184 D C 1.843 178.198 176.300 0.092 0.000 0.994 184 D CA 1.374 55.417 54.000 0.071 0.000 0.828 184 D CB -0.207 40.620 40.800 0.045 0.000 0.963 184 D HN 0.480 nan 8.370 nan 0.000 0.450 185 E N -0.411 119.863 120.200 0.124 0.000 2.110 185 E HA -0.227 4.123 4.350 0.000 0.000 0.193 185 E C 2.130 178.902 176.600 0.286 0.000 0.988 185 E CA 0.637 57.148 56.400 0.185 0.000 0.804 185 E CB -0.165 29.632 29.700 0.161 0.000 0.745 185 E HN 0.283 nan 8.360 nan 0.000 0.458 186 Y N 1.522 121.912 120.300 0.150 0.000 2.200 186 Y HA -0.115 4.435 4.550 0.000 0.000 0.290 186 Y C 1.653 177.676 175.900 0.205 0.000 1.137 186 Y CA 1.933 60.136 58.100 0.171 0.000 1.163 186 Y CB 0.005 38.471 38.460 0.011 0.000 0.988 186 Y HN 0.057 nan 8.280 nan 0.000 0.518 187 E N -0.199 119.973 120.200 -0.046 0.000 2.347 187 E HA -0.114 4.236 4.350 0.000 0.000 0.196 187 E C 1.741 178.286 176.600 -0.091 0.000 1.008 187 E CA 0.414 56.747 56.400 -0.113 0.000 0.852 187 E CB -0.044 29.649 29.700 -0.011 0.000 0.783 187 E HN 0.506 nan 8.360 nan 0.000 0.505 188 R N 0.161 120.625 120.500 -0.060 0.000 2.313 188 R HA 0.089 4.429 4.340 0.000 0.000 0.199 188 R C 0.442 176.531 176.300 -0.352 0.000 0.958 188 R CA 0.443 56.429 56.100 -0.189 0.000 1.047 188 R CB 0.146 30.303 30.300 -0.239 0.000 0.955 188 R HN 0.149 nan 8.270 nan 0.000 0.481 189 H N -1.968 117.045 119.070 -0.096 0.000 2.985 189 H HA 0.187 4.743 4.556 0.000 0.000 0.360 189 H C -0.086 175.143 175.328 -0.166 0.000 1.221 189 H CA -0.753 55.207 56.048 -0.147 0.000 1.121 189 H CB 1.882 31.515 29.762 -0.214 0.000 1.854 189 H HN -0.083 nan 8.280 nan 0.000 0.551 190 N N 0.098 118.747 118.700 -0.085 0.000 2.474 190 N HA -0.077 4.663 4.740 0.000 0.000 0.224 190 N C -0.139 175.269 175.510 -0.171 0.000 1.092 190 N CA 0.295 53.292 53.050 -0.089 0.000 0.844 190 N CB 0.859 39.305 38.487 -0.068 0.000 1.381 190 N HN 0.397 nan 8.380 nan 0.000 0.458 191 S N 0.599 116.112 115.700 -0.311 0.000 2.461 191 S HA 0.375 4.845 4.470 0.000 0.000 0.322 191 S C -1.358 172.983 174.600 -0.432 0.000 1.063 191 S CA -0.651 57.379 58.200 -0.283 0.000 1.120 191 S CB -0.108 62.995 63.200 -0.161 0.000 0.968 191 S HN 0.145 nan 8.310 nan 0.000 0.467 192 Y N 2.643 122.713 120.300 -0.383 0.000 2.328 192 Y HA 0.518 5.068 4.550 0.000 0.000 0.337 192 Y C 0.871 176.762 175.900 -0.015 0.000 1.008 192 Y CA -0.479 57.504 58.100 -0.194 0.000 1.129 192 Y CB 2.004 40.309 38.460 -0.258 0.000 1.185 192 Y HN 0.558 nan 8.280 nan 0.000 0.476 193 T N 2.882 117.546 114.554 0.184 0.000 2.886 193 T HA 0.281 4.631 4.350 0.000 0.000 0.292 193 T C -1.249 173.407 174.700 -0.073 0.000 1.012 193 T CA -0.540 61.601 62.100 0.069 0.000 0.982 193 T CB 1.109 69.975 68.868 -0.004 0.000 1.018 193 T HN 0.697 nan 8.240 nan 0.000 0.451 194 c N 4.370 122.827 118.600 -0.238 0.000 2.273 194 c HA 0.630 5.200 4.570 0.000 0.000 0.328 194 c C -0.333 173.551 174.090 -0.344 0.000 1.275 194 c CA -0.429 55.579 56.329 -0.535 0.000 1.704 194 c CB -1.008 41.238 42.510 -0.441 0.000 2.326 194 c HN 0.961 nan 8.230 nan 0.000 0.517 195 E N 4.210 124.198 120.200 -0.354 0.000 2.256 195 E HA 0.691 5.041 4.350 0.000 0.000 0.268 195 E C -1.164 175.320 176.600 -0.193 0.000 0.877 195 E CA -0.653 55.624 56.400 -0.206 0.000 0.757 195 E CB 1.632 31.254 29.700 -0.130 0.000 1.183 195 E HN 0.659 nan 8.360 nan 0.000 0.418 196 A N 2.543 125.273 122.820 -0.150 0.000 2.318 196 A HA 0.592 4.912 4.320 0.000 0.000 0.317 196 A C -0.532 177.007 177.584 -0.076 0.000 1.159 196 A CA -0.669 51.286 52.037 -0.136 0.000 0.799 196 A CB 1.334 20.233 19.000 -0.169 0.000 1.194 196 A HN 0.531 nan 8.150 nan 0.000 0.479 197 T N 2.153 116.679 114.554 -0.047 0.000 2.794 197 T HA 0.585 4.935 4.350 0.000 0.000 0.280 197 T C -0.831 173.890 174.700 0.035 0.000 0.987 197 T CA 0.106 62.199 62.100 -0.011 0.000 0.993 197 T CB 0.569 69.426 68.868 -0.018 0.000 0.939 197 T HN 0.749 nan 8.240 nan 0.000 0.449 198 H N 0.863 119.887 119.070 -0.076 0.000 2.930 198 H HA 0.378 4.934 4.556 0.000 0.000 0.371 198 H C 0.858 176.167 175.328 -0.031 0.000 1.169 198 H CA -0.859 55.148 56.048 -0.067 0.000 1.157 198 H CB 1.657 31.362 29.762 -0.094 0.000 1.789 198 H HN 0.489 nan 8.280 nan 0.000 0.547 199 K N 0.995 121.026 120.400 -0.614 0.000 2.127 199 K HA -0.188 4.132 4.320 0.000 0.000 0.208 199 K C 1.278 177.832 176.600 -0.076 0.000 1.047 199 K CA 2.608 58.718 56.287 -0.296 0.000 0.927 199 K CB -0.557 31.758 32.500 -0.308 0.000 0.716 199 K HN 0.720 nan 8.250 nan 0.000 0.450 200 T N -1.861 112.758 114.554 0.108 0.000 2.969 200 T HA -0.108 4.242 4.350 0.000 0.000 0.271 200 T C 0.746 175.501 174.700 0.092 0.000 1.127 200 T CA 0.708 62.911 62.100 0.171 0.000 1.102 200 T CB -0.687 68.349 68.868 0.280 0.000 0.855 200 T HN 0.396 nan 8.240 nan 0.000 0.536 201 S N -0.585 115.151 115.700 0.059 0.000 2.596 201 S HA 0.529 4.999 4.470 0.000 0.000 0.270 201 S C 0.781 175.387 174.600 0.010 0.000 1.155 201 S CA -0.259 57.961 58.200 0.033 0.000 0.827 201 S CB 1.582 64.804 63.200 0.037 0.000 1.130 201 S HN 0.277 nan 8.310 nan 0.000 0.467 202 T N 0.520 115.077 114.554 0.005 0.000 2.559 202 T HA 0.094 4.444 4.350 0.000 0.000 0.251 202 T C 1.097 175.793 174.700 -0.005 0.000 1.122 202 T CA 1.161 63.260 62.100 -0.003 0.000 1.231 202 T CB -1.551 67.317 68.868 -0.001 0.000 0.881 202 T HN 1.253 nan 8.240 nan 0.000 0.397 203 S N 3.672 119.369 115.700 -0.005 0.000 2.562 203 S HA 0.403 4.873 4.470 0.000 0.000 0.281 203 S C -2.466 172.127 174.600 -0.011 0.000 1.333 203 S CA -1.360 56.835 58.200 -0.009 0.000 1.052 203 S CB 0.015 63.210 63.200 -0.008 0.000 0.884 203 S HN 0.359 nan 8.310 nan 0.000 0.506 204 P HA 0.283 nan 4.420 nan 0.000 0.272 204 P C -0.419 176.861 177.300 -0.033 0.000 1.254 204 P CA -0.573 62.510 63.100 -0.028 0.000 0.795 204 P CB 0.283 31.959 31.700 -0.040 0.000 1.022 205 I N 0.642 121.183 120.570 -0.048 0.000 2.362 205 I HA 0.398 4.568 4.170 0.000 0.000 0.289 205 I C -0.898 175.173 176.117 -0.077 0.000 0.994 205 I CA -0.867 60.401 61.300 -0.053 0.000 1.158 205 I CB 1.041 39.011 38.000 -0.051 0.000 1.315 205 I HN 0.113 nan 8.210 nan 0.000 0.451 206 V N 4.402 124.277 119.914 -0.064 0.000 2.495 206 V HA 0.756 4.876 4.120 0.000 0.000 0.298 206 V C -0.601 175.456 176.094 -0.061 0.000 1.031 206 V CA -0.466 61.790 62.300 -0.073 0.000 0.871 206 V CB 1.449 33.239 31.823 -0.055 0.000 0.988 206 V HN 0.753 nan 8.190 nan 0.000 0.432 207 K N 2.855 123.209 120.400 -0.076 0.000 2.371 207 K HA 0.876 5.196 4.320 0.000 0.000 0.251 207 K C -0.751 175.850 176.600 0.001 0.000 0.934 207 K CA -0.187 56.074 56.287 -0.044 0.000 0.798 207 K CB 2.474 34.933 32.500 -0.070 0.000 1.204 207 K HN 1.073 nan 8.250 nan 0.000 0.427 208 S N 1.396 117.137 115.700 0.068 0.000 2.607 208 S HA 0.774 5.244 4.470 0.000 0.000 0.273 208 S C -1.492 173.285 174.600 0.294 0.000 1.148 208 S CA -0.980 57.312 58.200 0.153 0.000 0.833 208 S CB 0.939 64.183 63.200 0.072 0.000 1.130 208 S HN 0.496 nan 8.310 nan 0.000 0.470 209 F N -0.870 119.136 119.950 0.094 0.000 2.685 209 F HA 0.758 5.285 4.527 0.000 0.000 0.315 209 F C -1.562 174.332 175.800 0.156 0.000 1.126 209 F CA -1.045 57.016 58.000 0.101 0.000 0.950 209 F CB 0.867 39.920 39.000 0.090 0.000 1.360 209 F HN 0.361 nan 8.300 nan 0.000 0.469 210 N N 1.530 120.295 118.700 0.109 0.000 2.408 210 N HA 0.356 5.096 4.740 0.000 0.000 0.280 210 N C 0.457 176.052 175.510 0.142 0.000 1.002 210 N CA -0.720 52.349 53.050 0.031 0.000 0.907 210 N CB 2.155 40.685 38.487 0.071 0.000 1.161 210 N HN 0.701 nan 8.380 nan 0.000 0.488 211 R N 1.092 121.643 120.500 0.085 0.000 2.120 211 R HA -0.096 4.244 4.340 0.000 0.000 0.234 211 R C 1.061 177.440 176.300 0.131 0.000 1.123 211 R CA 0.941 57.147 56.100 0.176 0.000 0.975 211 R CB -0.241 30.096 30.300 0.061 0.000 0.866 211 R HN 0.558 nan 8.270 nan 0.000 0.446 212 N N 1.424 120.169 118.700 0.075 0.000 2.571 212 N HA -0.133 4.607 4.740 0.000 0.000 0.189 212 N C -0.713 174.842 175.510 0.075 0.000 1.154 212 N CA 0.596 53.681 53.050 0.059 0.000 0.907 212 N CB 0.159 38.664 38.487 0.030 0.000 0.977 212 N HN 0.025 nan 8.380 nan 0.000 0.449 213 E N -0.569 119.696 120.200 0.109 0.000 6.122 213 E HA -0.089 4.261 4.350 0.000 0.000 0.189 213 E C -0.504 176.154 176.600 0.098 0.000 1.091 213 E CA -0.158 56.315 56.400 0.122 0.000 1.400 213 E CB -1.976 27.780 29.700 0.094 0.000 0.966 213 E HN 0.440 nan 8.360 nan 0.000 0.345 214 C N 0.000 119.373 119.300 0.121 0.000 2.653 214 C HA 0.000 4.460 4.460 0.000 0.000 0.325 214 C CA 0.000 59.074 59.018 0.094 0.000 1.963 214 C CB 0.000 27.805 27.740 0.108 0.000 2.134 214 C HN 0.000 nan 8.230 nan 0.000 0.568