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 1tke_1_A DATA FIRST_RESID 1 DATA SEQUENCE MPVITLPDGS QRHYDHAVSP MDVALDIGPG LAKACIAGRV NGELVDACDL DATA SEQUENCE IENDAQLSII TAKDEEGLEI IRHSCAHLLG HAIKQLWPHT KMAIGPVIDN DATA SEQUENCE GFYYDVDLDR TLTQEDVEAL EKRMHELAEK NYDVIKKKVS WHEARETFAN DATA SEQUENCE RGESYKVSIL DENIAHDDKP GLYFHEEYVD MCRGPHVPNM RFCHHFKLMK DATA SEQUENCE TAGAYWRGDS NNKMLQRIYG TAWA 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.318 176.300 0.031 0.000 1.140 1 M CA 0.000 55.333 55.300 0.054 0.000 0.988 1 M CB 0.000 32.640 32.600 0.066 0.000 1.302 2 P HA 0.236 nan 4.420 nan 0.000 0.271 2 P C -0.546 176.750 177.300 -0.008 0.000 1.216 2 P CA -0.121 62.976 63.100 -0.006 0.000 0.771 2 P CB 1.460 33.145 31.700 -0.025 0.000 0.864 3 V N 5.142 124.996 119.914 -0.101 0.000 2.350 3 V HA 0.183 4.306 4.120 0.004 0.000 0.276 3 V C 0.491 176.525 176.094 -0.100 0.000 1.028 3 V CA -0.455 61.698 62.300 -0.244 0.000 0.860 3 V CB 0.743 32.309 31.823 -0.429 0.000 0.990 3 V HN 0.360 nan 8.190 nan 0.000 0.453 4 I N 4.399 124.962 120.570 -0.012 0.000 2.321 4 I HA 0.408 4.581 4.170 0.004 0.000 0.291 4 I C 0.572 176.700 176.117 0.018 0.000 0.998 4 I CA 0.318 61.638 61.300 0.034 0.000 1.227 4 I CB 1.712 39.786 38.000 0.124 0.000 1.368 4 I HN 0.503 nan 8.210 nan 0.000 0.466 5 T N 6.969 121.526 114.554 0.005 0.000 2.771 5 T HA 0.625 4.978 4.350 0.004 0.000 0.281 5 T C 0.100 174.811 174.700 0.017 0.000 0.982 5 T CA -0.514 61.592 62.100 0.009 0.000 0.978 5 T CB 0.719 69.587 68.868 -0.000 0.000 0.930 5 T HN 0.246 nan 8.240 nan 0.000 0.447 6 L N 4.349 125.587 121.223 0.024 0.000 2.416 6 L HA 0.336 4.678 4.340 0.004 0.000 0.262 6 L C -1.278 175.602 176.870 0.017 0.000 1.093 6 L CA -2.536 52.318 54.840 0.023 0.000 0.801 6 L CB 1.110 43.187 42.059 0.030 0.000 1.191 6 L HN 0.378 nan 8.230 nan 0.000 0.459 7 P HA -0.189 nan 4.420 nan 0.000 0.217 7 P C 0.587 177.895 177.300 0.013 0.000 1.148 7 P CA 1.159 64.266 63.100 0.012 0.000 0.828 7 P CB 0.015 31.722 31.700 0.012 0.000 0.783 8 D N -2.029 118.381 120.400 0.016 0.000 2.363 8 D HA 0.032 4.675 4.640 0.004 0.000 0.226 8 D C 1.480 177.789 176.300 0.016 0.000 1.020 8 D CA 0.938 54.947 54.000 0.015 0.000 0.892 8 D CB -0.858 39.952 40.800 0.017 0.000 0.900 8 D HN 0.269 nan 8.370 nan 0.000 0.531 9 G N 0.028 108.838 108.800 0.017 0.000 2.213 9 G HA2 -0.271 3.691 3.960 0.004 0.000 0.226 9 G HA3 -0.271 3.691 3.960 0.004 0.000 0.226 9 G C 0.399 175.312 174.900 0.022 0.000 0.992 9 G CA 0.271 45.382 45.100 0.017 0.000 0.632 9 G HN 0.833 nan 8.290 nan 0.000 0.511 10 S N 0.285 115.999 115.700 0.024 0.000 2.572 10 S HA 0.603 5.075 4.470 0.004 0.000 0.279 10 S C -0.093 174.527 174.600 0.035 0.000 1.341 10 S CA 0.179 58.396 58.200 0.028 0.000 1.043 10 S CB 1.498 64.715 63.200 0.028 0.000 0.887 10 S HN 0.596 nan 8.310 nan 0.000 0.516 11 Q N 1.192 121.020 119.800 0.046 0.000 2.356 11 Q HA 0.490 4.832 4.340 0.004 0.000 0.270 11 Q C -0.959 175.086 176.000 0.075 0.000 1.058 11 Q CA -0.611 55.224 55.803 0.054 0.000 0.802 11 Q CB 2.323 31.107 28.738 0.076 0.000 1.303 11 Q HN 0.661 nan 8.270 nan 0.000 0.444 12 R N 1.492 122.011 120.500 0.030 0.000 2.439 12 R HA 0.388 4.731 4.340 0.004 0.000 0.310 12 R C -0.859 175.343 176.300 -0.164 0.000 0.955 12 R CA -0.590 55.471 56.100 -0.066 0.000 0.853 12 R CB 1.539 31.793 30.300 -0.077 0.000 1.171 12 R HN 0.548 nan 8.270 nan 0.000 0.449 13 H N 3.349 122.235 119.070 -0.307 0.000 2.552 13 H HA 0.191 4.749 4.556 0.004 0.000 0.311 13 H C -0.707 174.397 175.328 -0.375 0.000 1.071 13 H CA -0.097 55.823 56.048 -0.212 0.000 1.307 13 H CB 1.056 30.747 29.762 -0.117 0.000 1.416 13 H HN 0.439 nan 8.280 nan 0.000 0.464 14 Y N 1.043 121.343 120.300 0.001 0.000 2.509 14 Y HA 0.046 4.598 4.550 0.004 0.000 0.341 14 Y C 0.765 176.651 175.900 -0.024 0.000 1.038 14 Y CA -0.976 57.082 58.100 -0.071 0.000 1.089 14 Y CB 1.403 39.692 38.460 -0.284 0.000 1.241 14 Y HN 0.628 nan 8.280 nan 0.000 0.468 15 D N -1.245 119.295 120.400 0.234 0.000 2.424 15 D HA 0.062 4.705 4.640 0.004 0.000 0.220 15 D C -0.285 176.173 176.300 0.262 0.000 1.150 15 D CA 0.129 54.257 54.000 0.212 0.000 0.831 15 D CB -0.189 40.725 40.800 0.190 0.000 0.981 15 D HN 0.634 nan 8.370 nan 0.000 0.500 16 H N -2.247 116.894 119.070 0.117 0.000 3.017 16 H HA 0.675 5.233 4.556 0.004 0.000 0.346 16 H C -1.131 174.209 175.328 0.020 0.000 1.286 16 H CA -1.209 54.874 56.048 0.058 0.000 1.120 16 H CB 0.736 30.527 29.762 0.048 0.000 1.860 16 H HN -0.041 nan 8.280 nan 0.000 0.542 17 A N 1.190 124.014 122.820 0.007 0.000 2.462 17 A HA 0.493 4.815 4.320 0.004 0.000 0.243 17 A C 0.476 177.957 177.584 -0.171 0.000 1.076 17 A CA 0.291 52.275 52.037 -0.089 0.000 0.773 17 A CB -0.189 18.799 19.000 -0.021 0.000 1.010 17 A HN 0.907 nan 8.150 nan 0.000 0.493 18 V N 0.268 120.014 119.914 -0.280 0.000 3.007 18 V HA 0.863 4.985 4.120 0.004 0.000 0.311 18 V C 0.027 175.993 176.094 -0.214 0.000 1.120 18 V CA -0.157 61.945 62.300 -0.330 0.000 0.980 18 V CB 1.307 32.676 31.823 -0.756 0.000 1.033 18 V HN 1.359 nan 8.190 nan 0.000 0.429 19 S N 1.527 117.137 115.700 -0.149 0.000 2.713 19 S HA 0.656 5.129 4.470 0.004 0.000 0.283 19 S C -1.984 172.561 174.600 -0.092 0.000 1.161 19 S CA -1.420 56.725 58.200 -0.092 0.000 0.999 19 S CB 1.512 64.683 63.200 -0.049 0.000 1.039 19 S HN 0.589 nan 8.310 nan 0.000 0.548 20 P HA -0.091 nan 4.420 nan 0.000 0.216 20 P C 1.571 178.854 177.300 -0.028 0.000 1.150 20 P CA 0.974 64.048 63.100 -0.042 0.000 0.837 20 P CB -0.050 31.633 31.700 -0.028 0.000 0.786 21 M N -0.324 119.264 119.600 -0.019 0.000 2.117 21 M HA -0.141 4.341 4.480 0.004 0.000 0.262 21 M C 1.248 177.547 176.300 -0.001 0.000 1.065 21 M CA 1.824 57.125 55.300 0.000 0.000 1.114 21 M CB -1.193 31.413 32.600 0.011 0.000 1.361 21 M HN -0.223 nan 8.290 nan 0.000 0.408 22 D N -0.659 119.726 120.400 -0.025 0.000 2.104 22 D HA -0.142 4.501 4.640 0.004 0.000 0.194 22 D C 2.103 178.396 176.300 -0.010 0.000 0.994 22 D CA 1.706 55.691 54.000 -0.025 0.000 0.830 22 D CB -0.428 40.324 40.800 -0.080 0.000 0.959 22 D HN 0.299 nan 8.370 nan 0.000 0.452 23 V N 1.483 121.369 119.914 -0.046 0.000 2.427 23 V HA -0.186 3.936 4.120 0.004 0.000 0.248 23 V C 2.562 178.691 176.094 0.059 0.000 1.051 23 V CA 1.596 63.912 62.300 0.028 0.000 1.048 23 V CB -0.789 31.037 31.823 0.004 0.000 0.666 23 V HN 0.159 nan 8.190 nan 0.000 0.456 24 A N -0.117 122.723 122.820 0.033 0.000 1.908 24 A HA -0.173 4.150 4.320 0.004 0.000 0.218 24 A C 2.235 179.848 177.584 0.049 0.000 1.181 24 A CA 1.803 53.863 52.037 0.039 0.000 0.627 24 A CB -0.563 18.455 19.000 0.030 0.000 0.818 24 A HN 0.497 nan 8.150 nan 0.000 0.445 25 L N -0.527 120.726 121.223 0.049 0.000 2.083 25 L HA -0.190 4.153 4.340 0.004 0.000 0.209 25 L C 1.880 178.790 176.870 0.065 0.000 1.083 25 L CA 1.349 56.221 54.840 0.053 0.000 0.752 25 L CB -0.508 41.581 42.059 0.050 0.000 0.899 25 L HN 0.313 nan 8.230 nan 0.000 0.433 26 D N -0.106 120.346 120.400 0.088 0.000 2.178 26 D HA -0.111 4.531 4.640 0.004 0.000 0.202 26 D C 2.231 178.578 176.300 0.079 0.000 0.974 26 D CA 1.133 55.196 54.000 0.105 0.000 0.841 26 D CB 0.077 40.983 40.800 0.176 0.000 0.953 26 D HN 0.339 nan 8.370 nan 0.000 0.478 27 I N -0.221 120.392 120.570 0.071 0.000 2.277 27 I HA 0.081 4.254 4.170 0.004 0.000 0.243 27 I C 1.313 177.456 176.117 0.044 0.000 1.094 27 I CA 0.737 62.070 61.300 0.055 0.000 1.393 27 I CB 0.113 38.144 38.000 0.051 0.000 1.078 27 I HN -0.005 nan 8.210 nan 0.000 0.417 28 G N -0.724 108.103 108.800 0.044 0.000 2.377 28 G HA2 0.184 4.146 3.960 0.004 0.000 0.297 28 G HA3 0.184 4.146 3.960 0.004 0.000 0.297 28 G C -2.533 172.389 174.900 0.038 0.000 1.547 28 G CA -0.461 44.661 45.100 0.038 0.000 0.833 28 G HN -0.274 nan 8.290 nan 0.000 0.583 29 P HA -0.028 nan 4.420 nan 0.000 0.217 29 P C 1.861 179.182 177.300 0.034 0.000 1.150 29 P CA 1.710 64.829 63.100 0.032 0.000 0.832 29 P CB 0.090 31.806 31.700 0.026 0.000 0.787 30 G N 0.653 109.473 108.800 0.033 0.000 2.402 30 G HA2 -0.226 3.737 3.960 0.004 0.000 0.216 30 G HA3 -0.226 3.737 3.960 0.004 0.000 0.216 30 G C 1.531 176.458 174.900 0.045 0.000 1.162 30 G CA 0.545 45.666 45.100 0.035 0.000 0.777 30 G HN 0.231 nan 8.290 nan 0.000 0.539 31 L N 1.326 122.575 121.223 0.043 0.000 2.093 31 L HA 0.225 4.568 4.340 0.004 0.000 0.208 31 L C 3.019 179.922 176.870 0.054 0.000 1.085 31 L CA 1.966 56.834 54.840 0.046 0.000 0.755 31 L CB -0.671 41.412 42.059 0.039 0.000 0.904 31 L HN 0.227 nan 8.230 nan 0.000 0.435 32 A N -0.619 122.233 122.820 0.053 0.000 1.933 32 A HA -0.256 4.067 4.320 0.004 0.000 0.218 32 A C 2.453 180.087 177.584 0.084 0.000 1.175 32 A CA 1.886 53.959 52.037 0.059 0.000 0.628 32 A CB -0.595 18.435 19.000 0.050 0.000 0.814 32 A HN 0.491 nan 8.150 nan 0.000 0.444 33 K N -0.404 120.043 120.400 0.079 0.000 2.148 33 K HA 0.009 4.332 4.320 0.004 0.000 0.204 33 K C 1.865 178.572 176.600 0.178 0.000 1.050 33 K CA 1.064 57.407 56.287 0.092 0.000 0.942 33 K CB -0.229 32.296 32.500 0.042 0.000 0.724 33 K HN 0.372 nan 8.250 nan 0.000 0.446 34 A N 0.597 123.510 122.820 0.157 0.000 2.123 34 A HA 0.001 4.323 4.320 0.004 0.000 0.214 34 A C 0.907 178.587 177.584 0.160 0.000 1.152 34 A CA 0.194 52.351 52.037 0.199 0.000 0.728 34 A CB -0.529 18.539 19.000 0.113 0.000 0.814 34 A HN 0.502 nan 8.150 nan 0.000 0.464 35 C N 0.471 119.832 119.300 0.101 0.000 2.638 35 C HA 0.335 4.798 4.460 0.004 0.000 0.410 35 C C 1.547 176.453 174.990 -0.141 0.000 1.404 35 C CA 0.003 59.019 59.018 -0.003 0.000 1.651 35 C CB -1.490 26.260 27.740 0.017 0.000 2.495 35 C HN 0.571 nan 8.230 nan 0.000 0.606 36 I N 4.251 124.652 120.570 -0.280 0.000 3.445 36 I HA 0.310 4.482 4.170 0.004 0.000 0.288 36 I C 1.219 177.198 176.117 -0.231 0.000 1.198 36 I CA 0.760 61.779 61.300 -0.469 0.000 1.417 36 I CB -0.009 37.647 38.000 -0.574 0.000 1.205 36 I HN 0.820 nan 8.210 nan 0.000 0.448 37 A N -0.164 122.568 122.820 -0.146 0.000 2.506 37 A HA 0.782 5.105 4.320 0.004 0.000 0.305 37 A C -0.949 176.601 177.584 -0.056 0.000 1.166 37 A CA -0.010 51.976 52.037 -0.085 0.000 0.638 37 A CB 0.570 19.517 19.000 -0.088 0.000 1.336 37 A HN 0.141 nan 8.150 nan 0.000 0.493 38 G N -0.805 107.973 108.800 -0.037 0.000 2.694 38 G HA2 0.630 4.593 3.960 0.004 0.000 0.290 38 G HA3 0.630 4.593 3.960 0.004 0.000 0.290 38 G C -1.360 173.528 174.900 -0.021 0.000 1.386 38 G CA -0.607 44.476 45.100 -0.027 0.000 0.872 38 G HN 0.707 nan 8.290 nan 0.000 0.475 39 R N 0.353 120.843 120.500 -0.016 0.000 2.451 39 R HA 0.580 4.923 4.340 0.004 0.000 0.307 39 R C -1.543 174.752 176.300 -0.009 0.000 0.965 39 R CA -0.416 55.677 56.100 -0.011 0.000 0.865 39 R CB 1.854 32.148 30.300 -0.010 0.000 1.174 39 R HN 0.303 nan 8.270 nan 0.000 0.455 40 V N 5.715 125.624 119.914 -0.008 0.000 2.378 40 V HA 0.210 4.332 4.120 0.004 0.000 0.288 40 V C -0.147 175.944 176.094 -0.005 0.000 1.016 40 V CA -0.866 61.429 62.300 -0.009 0.000 0.840 40 V CB 1.434 33.250 31.823 -0.012 0.000 0.994 40 V HN 0.959 nan 8.190 nan 0.000 0.431 41 N N 4.384 123.081 118.700 -0.005 0.000 2.727 41 N HA -0.226 4.516 4.740 0.004 0.000 0.249 41 N C 1.222 176.732 175.510 -0.000 0.000 1.048 41 N CA 1.517 54.565 53.050 -0.003 0.000 0.714 41 N CB -1.021 37.465 38.487 -0.003 0.000 0.959 41 N HN 1.469 nan 8.380 nan 0.000 0.544 42 G N -1.597 107.202 108.800 -0.001 0.000 2.225 42 G HA2 -0.312 3.651 3.960 0.004 0.000 0.254 42 G HA3 -0.312 3.651 3.960 0.004 0.000 0.254 42 G C -0.269 174.632 174.900 0.001 0.000 0.988 42 G CA 0.563 45.663 45.100 0.000 0.000 0.625 42 G HN 0.431 nan 8.290 nan 0.000 0.527 43 E N 0.366 120.567 120.200 0.002 0.000 2.191 43 E HA 0.560 4.913 4.350 0.004 0.000 0.278 43 E C 0.557 177.158 176.600 0.001 0.000 0.972 43 E CA -0.719 55.684 56.400 0.004 0.000 0.804 43 E CB 1.532 31.238 29.700 0.009 0.000 1.110 43 E HN 0.364 nan 8.360 nan 0.000 0.394 44 L N 2.579 123.802 121.223 0.000 0.000 2.410 44 L HA 0.196 4.538 4.340 0.004 0.000 0.273 44 L C 0.385 177.258 176.870 0.005 0.000 1.152 44 L CA -0.344 54.493 54.840 -0.005 0.000 0.855 44 L CB 0.370 42.420 42.059 -0.014 0.000 1.129 44 L HN 0.298 nan 8.230 nan 0.000 0.463 45 V N -0.581 119.334 119.914 0.003 0.000 3.130 45 V HA 0.507 4.630 4.120 0.004 0.000 0.310 45 V C -0.492 175.613 176.094 0.019 0.000 1.158 45 V CA -1.144 61.167 62.300 0.019 0.000 1.029 45 V CB 2.111 33.942 31.823 0.012 0.000 1.057 45 V HN 0.554 nan 8.190 nan 0.000 0.436 46 D N 1.038 121.469 120.400 0.051 0.000 2.362 46 D HA 0.385 5.027 4.640 0.004 0.000 0.242 46 D C 1.205 177.519 176.300 0.024 0.000 1.132 46 D CA 0.567 54.603 54.000 0.060 0.000 0.907 46 D CB 2.092 42.971 40.800 0.132 0.000 1.195 46 D HN 0.932 nan 8.370 nan 0.000 0.429 47 A N 1.249 124.076 122.820 0.012 0.000 2.070 47 A HA -0.170 4.153 4.320 0.004 0.000 0.220 47 A C 2.068 179.654 177.584 0.003 0.000 1.159 47 A CA 1.216 53.252 52.037 -0.002 0.000 0.656 47 A CB -0.623 18.373 19.000 -0.007 0.000 0.800 47 A HN 0.750 nan 8.150 nan 0.000 0.453 48 C N -1.605 117.704 119.300 0.015 0.000 2.791 48 C HA 0.262 4.724 4.460 0.004 0.000 0.270 48 C C -0.061 174.927 174.990 -0.004 0.000 1.257 48 C CA -1.176 57.846 59.018 0.006 0.000 1.699 48 C CB -1.087 26.661 27.740 0.013 0.000 1.904 48 C HN 0.378 nan 8.230 nan 0.000 0.603 49 D N 2.316 122.716 120.400 -0.001 0.000 2.417 49 D HA 0.301 4.944 4.640 0.004 0.000 0.250 49 D C 0.097 176.384 176.300 -0.022 0.000 1.166 49 D CA 0.479 54.475 54.000 -0.006 0.000 0.881 49 D CB 0.814 41.618 40.800 0.006 0.000 1.164 49 D HN 0.470 nan 8.370 nan 0.000 0.467 50 L N 2.746 123.955 121.223 -0.023 0.000 2.380 50 L HA 0.236 4.579 4.340 0.004 0.000 0.273 50 L C 0.555 177.400 176.870 -0.042 0.000 1.138 50 L CA -0.284 54.534 54.840 -0.037 0.000 0.832 50 L CB 0.495 42.538 42.059 -0.026 0.000 1.124 50 L HN 0.198 nan 8.230 nan 0.000 0.454 51 I N 3.572 124.101 120.570 -0.069 0.000 2.306 51 I HA 0.099 4.272 4.170 0.004 0.000 0.288 51 I C 0.913 176.991 176.117 -0.065 0.000 1.036 51 I CA -0.334 60.927 61.300 -0.065 0.000 1.221 51 I CB 1.175 39.123 38.000 -0.087 0.000 1.385 51 I HN 0.670 nan 8.210 nan 0.000 0.472 52 E N 4.085 124.263 120.200 -0.037 0.000 2.170 52 E HA 0.086 4.438 4.350 0.004 0.000 0.191 52 E C 0.196 176.783 176.600 -0.022 0.000 0.981 52 E CA 0.777 57.162 56.400 -0.025 0.000 0.830 52 E CB 0.213 29.907 29.700 -0.010 0.000 0.775 52 E HN 0.599 nan 8.360 nan 0.000 0.470 53 N N 1.106 119.793 118.700 -0.021 0.000 2.577 53 N HA 0.101 4.844 4.740 0.004 0.000 0.285 53 N C -0.715 174.781 175.510 -0.024 0.000 1.309 53 N CA -0.615 52.425 53.050 -0.017 0.000 0.798 53 N CB 1.186 39.667 38.487 -0.009 0.000 1.463 53 N HN -0.167 nan 8.380 nan 0.000 0.518 54 D N 0.868 121.253 120.400 -0.025 0.000 2.629 54 D HA 0.258 4.900 4.640 0.004 0.000 0.228 54 D C -0.218 176.067 176.300 -0.026 0.000 1.127 54 D CA 0.990 54.970 54.000 -0.034 0.000 0.855 54 D CB 0.317 41.095 40.800 -0.036 0.000 1.180 54 D HN 0.581 nan 8.370 nan 0.000 0.484 55 A N 2.119 124.923 122.820 -0.026 0.000 2.605 55 A HA 0.371 4.694 4.320 0.004 0.000 0.294 55 A C -1.143 176.433 177.584 -0.013 0.000 1.062 55 A CA -0.870 51.156 52.037 -0.018 0.000 0.682 55 A CB 1.499 20.487 19.000 -0.020 0.000 1.278 55 A HN 0.297 nan 8.150 nan 0.000 0.410 56 Q N 0.547 120.342 119.800 -0.009 0.000 2.274 56 Q HA 0.508 4.850 4.340 0.004 0.000 0.256 56 Q C -1.313 174.685 176.000 -0.003 0.000 0.927 56 Q CA -0.339 55.462 55.803 -0.004 0.000 0.939 56 Q CB 1.753 30.489 28.738 -0.002 0.000 1.201 56 Q HN 0.668 nan 8.270 nan 0.000 0.426 57 L N 1.922 123.146 121.223 0.001 0.000 2.362 57 L HA 0.585 4.928 4.340 0.004 0.000 0.271 57 L C -0.867 176.004 176.870 0.003 0.000 1.002 57 L CA -0.165 54.675 54.840 -0.001 0.000 0.818 57 L CB 2.153 44.211 42.059 -0.002 0.000 1.298 57 L HN 0.637 nan 8.230 nan 0.000 0.420 58 S N 4.696 120.396 115.700 -0.001 0.000 2.548 58 S HA 0.735 5.208 4.470 0.004 0.000 0.286 58 S C -0.895 173.702 174.600 -0.005 0.000 1.098 58 S CA -0.884 57.316 58.200 0.000 0.000 0.930 58 S CB 1.577 64.777 63.200 -0.000 0.000 1.070 58 S HN 0.474 nan 8.310 nan 0.000 0.480 59 I N 2.936 123.504 120.570 -0.003 0.000 2.331 59 I HA 0.366 4.538 4.170 0.004 0.000 0.292 59 I C -0.310 175.797 176.117 -0.018 0.000 0.998 59 I CA -0.977 60.317 61.300 -0.010 0.000 1.267 59 I CB 1.132 39.132 38.000 0.000 0.000 1.386 59 I HN 0.652 nan 8.210 nan 0.000 0.476 60 I N 6.136 126.685 120.570 -0.036 0.000 2.365 60 I HA 0.294 4.466 4.170 0.004 0.000 0.291 60 I C 0.836 176.909 176.117 -0.073 0.000 1.004 60 I CA -0.036 61.234 61.300 -0.050 0.000 1.311 60 I CB 1.220 39.181 38.000 -0.065 0.000 1.401 60 I HN 0.642 nan 8.210 nan 0.000 0.491 61 T N 1.772 116.295 114.554 -0.052 0.000 2.773 61 T HA 0.625 4.977 4.350 0.004 0.000 0.278 61 T C 0.943 175.620 174.700 -0.038 0.000 1.011 61 T CA -0.192 61.877 62.100 -0.051 0.000 1.014 61 T CB 1.654 70.529 68.868 0.012 0.000 1.293 61 T HN 0.472 nan 8.240 nan 0.000 0.554 62 A N 0.135 122.961 122.820 0.010 0.000 2.125 62 A HA 0.049 4.372 4.320 0.004 0.000 0.219 62 A C 2.004 179.625 177.584 0.061 0.000 1.156 62 A CA 0.799 52.867 52.037 0.052 0.000 0.671 62 A CB -0.726 18.360 19.000 0.143 0.000 0.794 62 A HN 0.654 nan 8.150 nan 0.000 0.459 63 K N 0.894 121.324 120.400 0.050 0.000 2.366 63 K HA 0.024 4.346 4.320 0.004 0.000 0.198 63 K C -0.410 176.210 176.600 0.033 0.000 1.044 63 K CA 0.314 56.629 56.287 0.048 0.000 0.973 63 K CB -0.089 32.437 32.500 0.043 0.000 0.767 63 K HN 0.506 nan 8.250 nan 0.000 0.475 64 D N 1.263 121.674 120.400 0.018 0.000 2.225 64 D HA 0.039 4.681 4.640 0.004 0.000 0.249 64 D C 1.142 177.449 176.300 0.011 0.000 1.052 64 D CA -0.168 53.837 54.000 0.009 0.000 0.909 64 D CB 1.381 42.177 40.800 -0.007 0.000 1.186 64 D HN -0.091 nan 8.370 nan 0.000 0.431 65 E N 1.472 121.679 120.200 0.012 0.000 2.118 65 E HA -0.188 4.164 4.350 0.004 0.000 0.195 65 E C 1.403 178.004 176.600 0.002 0.000 0.992 65 E CA 1.240 57.649 56.400 0.015 0.000 0.804 65 E CB 0.160 29.868 29.700 0.013 0.000 0.741 65 E HN 0.484 nan 8.360 nan 0.000 0.458 66 E N 0.092 120.285 120.200 -0.012 0.000 2.153 66 E HA -0.100 4.252 4.350 0.004 0.000 0.194 66 E C 2.100 178.673 176.600 -0.046 0.000 0.988 66 E CA 1.105 57.487 56.400 -0.029 0.000 0.811 66 E CB -0.440 29.240 29.700 -0.033 0.000 0.746 66 E HN 0.338 nan 8.360 nan 0.000 0.466 67 G N 0.863 109.636 108.800 -0.045 0.000 2.408 67 G HA2 -0.229 3.734 3.960 0.004 0.000 0.217 67 G HA3 -0.229 3.734 3.960 0.004 0.000 0.217 67 G C 1.498 176.373 174.900 -0.041 0.000 1.150 67 G CA 0.591 45.648 45.100 -0.071 0.000 0.776 67 G HN 0.199 nan 8.290 nan 0.000 0.542 68 L N 0.754 121.981 121.223 0.007 0.000 2.046 68 L HA 0.056 4.398 4.340 0.004 0.000 0.208 68 L C 2.536 179.425 176.870 0.032 0.000 1.077 68 L CA 2.496 57.366 54.840 0.049 0.000 0.747 68 L CB -0.618 41.489 42.059 0.081 0.000 0.896 68 L HN 0.435 nan 8.230 nan 0.000 0.432 69 E N -0.425 119.775 120.200 0.000 0.000 2.077 69 E HA -0.232 4.121 4.350 0.004 0.000 0.193 69 E C 2.239 178.804 176.600 -0.059 0.000 0.989 69 E CA 1.640 58.025 56.400 -0.024 0.000 0.800 69 E CB -0.211 29.463 29.700 -0.043 0.000 0.746 69 E HN 0.638 nan 8.360 nan 0.000 0.452 70 I N 0.768 121.284 120.570 -0.089 0.000 2.226 70 I HA -0.274 3.898 4.170 0.004 0.000 0.245 70 I C 2.346 178.384 176.117 -0.133 0.000 1.100 70 I CA 0.891 62.097 61.300 -0.158 0.000 1.374 70 I CB -0.171 37.717 38.000 -0.187 0.000 1.057 70 I HN 0.210 nan 8.210 nan 0.000 0.413 71 I N 0.389 120.914 120.570 -0.074 0.000 2.226 71 I HA -0.300 3.873 4.170 0.004 0.000 0.245 71 I C 2.717 178.810 176.117 -0.040 0.000 1.100 71 I CA 1.458 62.738 61.300 -0.032 0.000 1.374 71 I CB -0.355 37.663 38.000 0.029 0.000 1.057 71 I HN 0.147 nan 8.210 nan 0.000 0.413 72 R N -0.634 119.867 120.500 0.002 0.000 2.081 72 R HA -0.200 4.142 4.340 0.004 0.000 0.235 72 R C 2.312 178.530 176.300 -0.137 0.000 1.131 72 R CA 1.517 57.631 56.100 0.023 0.000 0.960 72 R CB -0.571 29.819 30.300 0.149 0.000 0.856 72 R HN 0.498 nan 8.270 nan 0.000 0.436 73 H N -0.364 118.568 119.070 -0.229 0.000 2.353 73 H HA -0.030 4.529 4.556 0.004 0.000 0.300 73 H C 1.805 176.953 175.328 -0.300 0.000 1.090 73 H CA 1.274 57.139 56.048 -0.304 0.000 1.327 73 H CB 0.317 29.820 29.762 -0.432 0.000 1.383 73 H HN 0.104 nan 8.280 nan 0.000 0.508 74 S N -0.696 114.941 115.700 -0.104 0.000 2.447 74 S HA -0.147 4.325 4.470 0.004 0.000 0.233 74 S C 2.200 176.672 174.600 -0.213 0.000 1.006 74 S CA 0.738 58.911 58.200 -0.045 0.000 0.957 74 S CB -0.175 63.073 63.200 0.080 0.000 0.773 74 S HN 0.530 nan 8.310 nan 0.000 0.507 75 C N 1.505 120.555 119.300 -0.416 0.000 2.446 75 C HA 0.132 4.594 4.460 0.004 0.000 0.279 75 C C 2.916 177.351 174.990 -0.924 0.000 1.366 75 C CA 0.309 58.888 59.018 -0.732 0.000 1.763 75 C CB -1.420 25.809 27.740 -0.852 0.000 1.929 75 C HN 0.682 nan 8.230 nan 0.000 0.509 76 A N -0.305 122.006 122.820 -0.847 0.000 1.898 76 A HA -0.186 4.136 4.320 0.004 0.000 0.216 76 A C 1.835 179.463 177.584 0.072 0.000 1.181 76 A CA 1.380 53.202 52.037 -0.358 0.000 0.620 76 A CB -0.970 17.945 19.000 -0.143 0.000 0.819 76 A HN 0.781 nan 8.150 nan 0.000 0.442 77 H N -1.505 117.463 119.070 -0.169 0.000 2.387 77 H HA -0.115 4.444 4.556 0.004 0.000 0.299 77 H C 2.079 177.155 175.328 -0.420 0.000 1.090 77 H CA 1.198 57.101 56.048 -0.240 0.000 1.332 77 H CB 0.004 29.442 29.762 -0.540 0.000 1.386 77 H HN 0.425 nan 8.280 nan 0.000 0.516 78 L N 1.174 122.257 121.223 -0.233 0.000 2.083 78 L HA -0.148 4.194 4.340 0.004 0.000 0.209 78 L C 2.283 178.989 176.870 -0.273 0.000 1.083 78 L CA 1.169 55.876 54.840 -0.223 0.000 0.752 78 L CB -0.607 41.265 42.059 -0.313 0.000 0.899 78 L HN 0.252 nan 8.230 nan 0.000 0.433 79 L N -1.046 120.030 121.223 -0.245 0.000 2.046 79 L HA -0.090 4.252 4.340 0.004 0.000 0.208 79 L C 2.285 178.989 176.870 -0.276 0.000 1.077 79 L CA 1.693 56.443 54.840 -0.150 0.000 0.747 79 L CB -0.926 41.169 42.059 0.061 0.000 0.896 79 L HN 0.388 nan 8.230 nan 0.000 0.432 80 G N -1.562 106.969 108.800 -0.449 0.000 2.421 80 G HA2 -0.367 3.596 3.960 0.004 0.000 0.216 80 G HA3 -0.367 3.596 3.960 0.004 0.000 0.216 80 G C 1.423 175.667 174.900 -1.093 0.000 1.171 80 G CA 0.907 45.536 45.100 -0.786 0.000 0.775 80 G HN 0.527 nan 8.290 nan 0.000 0.543 81 H N 1.633 119.841 119.070 -1.437 0.000 2.319 81 H HA -0.009 4.550 4.556 0.004 0.000 0.297 81 H C 2.667 177.766 175.328 -0.381 0.000 1.097 81 H CA 1.948 57.471 56.048 -0.876 0.000 1.285 81 H CB -0.640 28.858 29.762 -0.441 0.000 1.368 81 H HN 0.280 nan 8.280 nan 0.000 0.495 82 A N 0.627 123.277 122.820 -0.283 0.000 1.873 82 A HA -0.052 4.270 4.320 0.004 0.000 0.215 82 A C 2.819 180.330 177.584 -0.122 0.000 1.186 82 A CA 1.312 53.216 52.037 -0.222 0.000 0.616 82 A CB -0.941 17.960 19.000 -0.166 0.000 0.823 82 A HN 0.523 nan 8.150 nan 0.000 0.442 83 I N -0.933 119.586 120.570 -0.086 0.000 2.394 83 I HA -0.190 3.982 4.170 0.004 0.000 0.251 83 I C 1.759 177.919 176.117 0.071 0.000 1.136 83 I CA 1.189 62.529 61.300 0.066 0.000 1.425 83 I CB 0.019 38.052 38.000 0.055 0.000 1.079 83 I HN 0.123 nan 8.210 nan 0.000 0.425 84 K N 0.369 120.766 120.400 -0.004 0.000 2.365 84 K HA -0.116 4.206 4.320 0.004 0.000 0.199 84 K C 1.851 178.466 176.600 0.025 0.000 1.045 84 K CA 0.905 57.228 56.287 0.060 0.000 0.962 84 K CB -0.083 32.504 32.500 0.144 0.000 0.759 84 K HN 0.562 nan 8.250 nan 0.000 0.469 85 Q N 0.100 119.879 119.800 -0.035 0.000 2.123 85 Q HA 0.083 4.425 4.340 0.004 0.000 0.196 85 Q C 2.215 178.104 176.000 -0.185 0.000 0.958 85 Q CA 0.619 56.372 55.803 -0.084 0.000 0.841 85 Q CB 0.094 28.766 28.738 -0.109 0.000 0.915 85 Q HN 0.204 nan 8.270 nan 0.000 0.455 86 L N -0.979 120.080 121.223 -0.274 0.000 2.072 86 L HA -0.062 4.280 4.340 0.004 0.000 0.205 86 L C 0.715 177.106 176.870 -0.799 0.000 1.079 86 L CA 0.667 55.123 54.840 -0.639 0.000 0.752 86 L CB 0.037 41.526 42.059 -0.950 0.000 0.906 86 L HN 0.297 nan 8.230 nan 0.000 0.436 87 W N -0.520 120.729 121.300 -0.084 0.000 2.387 87 W HA 0.293 4.956 4.660 0.003 0.000 0.285 87 W C -2.165 174.291 176.519 -0.104 0.000 1.011 87 W CA -1.635 55.645 57.345 -0.109 0.000 1.576 87 W CB 0.281 29.697 29.460 -0.075 0.000 1.540 87 W HN -0.101 nan 8.180 nan 0.000 0.383 88 P HA -0.222 nan 4.420 nan 0.000 0.218 88 P C 1.236 178.641 177.300 0.174 0.000 1.146 88 P CA 1.915 65.034 63.100 0.032 0.000 0.813 88 P CB 0.269 31.948 31.700 -0.036 0.000 0.778 89 H N -2.309 116.827 119.070 0.110 0.000 2.555 89 H HA 0.110 4.668 4.556 0.003 0.000 0.269 89 H C 0.425 175.794 175.328 0.069 0.000 0.988 89 H CA 0.320 56.416 56.048 0.080 0.000 1.178 89 H CB -1.395 28.412 29.762 0.074 0.000 1.373 89 H HN 0.072 nan 8.280 nan 0.000 0.588 90 T N 2.098 116.763 114.554 0.185 0.000 2.946 90 T HA 0.094 4.446 4.350 0.004 0.000 0.311 90 T C 0.628 175.367 174.700 0.065 0.000 1.063 90 T CA 0.278 62.432 62.100 0.090 0.000 1.139 90 T CB 0.874 69.782 68.868 0.066 0.000 0.994 90 T HN 0.200 nan 8.240 nan 0.000 0.547 91 K N 2.818 123.233 120.400 0.026 0.000 2.244 91 K HA 0.428 4.750 4.320 0.004 0.000 0.260 91 K C -0.358 176.188 176.600 -0.089 0.000 0.951 91 K CA -0.885 55.427 56.287 0.041 0.000 0.826 91 K CB 1.225 33.837 32.500 0.187 0.000 1.108 91 K HN 0.352 nan 8.250 nan 0.000 0.433 92 M N 2.480 122.031 119.600 -0.081 0.000 2.188 92 M HA 0.292 4.775 4.480 0.004 0.000 0.357 92 M C 0.384 176.626 176.300 -0.097 0.000 1.204 92 M CA -0.175 55.033 55.300 -0.154 0.000 1.095 92 M CB 0.833 33.349 32.600 -0.139 0.000 1.604 92 M HN 0.855 nan 8.290 nan 0.000 0.464 93 A N 5.037 127.813 122.820 -0.073 0.000 3.152 93 A HA 0.690 5.012 4.320 0.004 0.000 0.206 93 A C 0.376 178.069 177.584 0.182 0.000 2.224 93 A CA -0.031 51.920 52.037 -0.142 0.000 1.378 93 A CB 0.268 19.006 19.000 -0.435 0.000 1.222 93 A HN 0.713 nan 8.150 nan 0.000 0.419 94 I N -0.369 120.331 120.570 0.216 0.000 2.474 94 I HA 0.553 4.725 4.170 0.004 0.000 0.294 94 I C -0.037 175.888 176.117 -0.321 0.000 1.005 94 I CA -0.439 60.887 61.300 0.044 0.000 1.113 94 I CB 2.177 40.272 38.000 0.158 0.000 1.289 94 I HN 0.483 nan 8.210 nan 0.000 0.436 95 G N 6.738 115.065 108.800 -0.788 0.000 3.712 95 G HA2 0.497 4.459 3.960 0.004 0.000 0.327 95 G HA3 0.497 4.459 3.960 0.004 0.000 0.327 95 G C -2.965 171.559 174.900 -0.627 0.000 1.566 95 G CA -0.859 43.574 45.100 -1.112 0.000 0.953 95 G HN 0.281 nan 8.290 nan 0.000 0.488 96 P HA 0.522 nan 4.420 nan 0.000 0.283 96 P C -0.046 176.962 177.300 -0.487 0.000 1.278 96 P CA -0.551 62.218 63.100 -0.552 0.000 0.834 96 P CB 2.307 33.733 31.700 -0.455 0.000 1.150 97 V N 1.758 121.392 119.914 -0.467 0.000 2.607 97 V HA 0.275 4.397 4.120 0.004 0.000 0.289 97 V C 0.872 176.901 176.094 -0.108 0.000 1.053 97 V CA -0.156 62.008 62.300 -0.228 0.000 0.996 97 V CB 0.511 32.171 31.823 -0.272 0.000 0.995 97 V HN 0.430 nan 8.190 nan 0.000 0.476 98 I N -0.421 120.163 120.570 0.024 0.000 3.206 98 I HA 0.650 4.822 4.170 0.004 0.000 0.313 98 I C -0.751 175.409 176.117 0.072 0.000 1.103 98 I CA -1.230 60.117 61.300 0.078 0.000 0.985 98 I CB 1.753 39.872 38.000 0.198 0.000 1.240 98 I HN 0.277 nan 8.210 nan 0.000 0.464 99 D N 3.302 123.742 120.400 0.066 0.000 2.426 99 D HA 0.057 4.700 4.640 0.004 0.000 0.261 99 D C -0.144 176.193 176.300 0.063 0.000 1.245 99 D CA 1.053 55.084 54.000 0.051 0.000 0.917 99 D CB -0.326 40.497 40.800 0.037 0.000 1.123 99 D HN 0.661 nan 8.370 nan 0.000 0.508 100 N N 1.758 120.503 118.700 0.074 0.000 2.816 100 N HA -0.138 4.604 4.740 0.004 0.000 0.247 100 N C 0.473 176.059 175.510 0.126 0.000 1.100 100 N CA 1.126 54.232 53.050 0.093 0.000 0.687 100 N CB -1.173 37.348 38.487 0.057 0.000 1.003 100 N HN 0.707 nan 8.380 nan 0.000 0.554 101 G N -0.686 108.208 108.800 0.158 0.000 2.441 101 G HA2 0.456 4.418 3.960 0.004 0.000 0.222 101 G HA3 0.456 4.418 3.960 0.004 0.000 0.222 101 G C -1.526 173.526 174.900 0.253 0.000 1.254 101 G CA -0.157 45.056 45.100 0.188 0.000 0.959 101 G HN 0.621 nan 8.290 nan 0.000 0.474 102 F N -1.616 118.413 119.950 0.132 0.000 2.817 102 F HA 0.860 5.390 4.527 0.004 0.000 0.317 102 F C -1.172 174.716 175.800 0.146 0.000 1.168 102 F CA -1.489 56.531 58.000 0.033 0.000 0.911 102 F CB 1.038 40.015 39.000 -0.038 0.000 1.337 102 F HN 1.395 nan 8.300 nan 0.000 0.464 103 Y N -0.647 119.733 120.300 0.133 0.000 2.638 103 Y HA 0.815 5.367 4.550 0.004 0.000 0.335 103 Y C -2.591 173.362 175.900 0.088 0.000 1.155 103 Y CA -2.171 55.896 58.100 -0.054 0.000 1.046 103 Y CB 1.342 39.545 38.460 -0.428 0.000 1.303 103 Y HN 0.878 nan 8.280 nan 0.000 0.460 104 Y N 1.531 121.985 120.300 0.257 0.000 2.396 104 Y HA 0.445 4.998 4.550 0.004 0.000 0.332 104 Y C -1.441 174.537 175.900 0.130 0.000 1.034 104 Y CA -1.693 56.505 58.100 0.163 0.000 1.057 104 Y CB 1.606 40.134 38.460 0.113 0.000 1.220 104 Y HN 0.756 nan 8.280 nan 0.000 0.440 105 D N 4.267 124.950 120.400 0.471 0.000 2.277 105 D HA 0.487 5.130 4.640 0.004 0.000 0.249 105 D C -0.560 175.788 176.300 0.080 0.000 1.134 105 D CA 0.278 54.399 54.000 0.201 0.000 0.863 105 D CB 1.479 42.387 40.800 0.180 0.000 1.143 105 D HN 0.335 nan 8.370 nan 0.000 0.458 106 V N -0.517 119.352 119.914 -0.075 0.000 3.040 106 V HA 0.605 4.727 4.120 0.004 0.000 0.312 106 V C -0.824 175.133 176.094 -0.228 0.000 1.115 106 V CA -1.001 61.185 62.300 -0.190 0.000 0.998 106 V CB 2.598 34.316 31.823 -0.174 0.000 1.042 106 V HN 0.267 nan 8.190 nan 0.000 0.433 107 D N 2.619 122.872 120.400 -0.245 0.000 2.441 107 D HA 0.630 5.272 4.640 0.004 0.000 0.231 107 D C -1.238 175.012 176.300 -0.083 0.000 1.073 107 D CA -0.064 53.842 54.000 -0.157 0.000 0.850 107 D CB 1.429 42.168 40.800 -0.101 0.000 1.062 107 D HN 0.755 nan 8.370 nan 0.000 0.524 108 L N 3.041 124.200 121.223 -0.106 0.000 2.434 108 L HA 0.434 4.777 4.340 0.004 0.000 0.260 108 L C 0.184 176.983 176.870 -0.118 0.000 0.983 108 L CA -0.409 54.361 54.840 -0.116 0.000 0.820 108 L CB 2.216 44.131 42.059 -0.240 0.000 1.361 108 L HN 0.069 nan 8.230 nan 0.000 0.410 109 D N 1.370 121.724 120.400 -0.075 0.000 2.363 109 D HA -0.019 4.623 4.640 0.004 0.000 0.220 109 D C 0.299 176.540 176.300 -0.099 0.000 0.994 109 D CA 0.515 54.482 54.000 -0.054 0.000 0.890 109 D CB 0.018 40.822 40.800 0.005 0.000 0.906 109 D HN 0.252 nan 8.370 nan 0.000 0.530 110 R N 0.922 121.298 120.500 -0.208 0.000 2.207 110 R HA 0.166 4.508 4.340 0.004 0.000 0.334 110 R C -0.774 175.369 176.300 -0.261 0.000 1.013 110 R CA -0.172 55.774 56.100 -0.257 0.000 0.858 110 R CB 0.312 30.316 30.300 -0.495 0.000 1.094 110 R HN -0.345 nan 8.270 nan 0.000 0.457 111 T N 6.760 121.220 114.554 -0.158 0.000 2.743 111 T HA 0.188 4.541 4.350 0.004 0.000 0.290 111 T C 0.221 174.833 174.700 -0.146 0.000 0.908 111 T CA -0.259 61.761 62.100 -0.134 0.000 1.092 111 T CB -0.107 68.713 68.868 -0.079 0.000 0.882 111 T HN 0.418 nan 8.240 nan 0.000 0.531 112 L N 4.723 125.835 121.223 -0.185 0.000 2.559 112 L HA 0.138 4.481 4.340 0.004 0.000 0.274 112 L C 1.565 178.395 176.870 -0.068 0.000 1.205 112 L CA -0.261 54.481 54.840 -0.164 0.000 0.907 112 L CB -0.252 41.703 42.059 -0.174 0.000 1.153 112 L HN 0.670 nan 8.230 nan 0.000 0.490 113 T N -0.847 113.691 114.554 -0.027 0.000 2.862 113 T HA 0.157 4.509 4.350 0.004 0.000 0.276 113 T C 0.613 175.330 174.700 0.028 0.000 0.974 113 T CA -0.748 61.357 62.100 0.007 0.000 0.966 113 T CB 1.592 70.475 68.868 0.026 0.000 1.072 113 T HN 0.527 nan 8.240 nan 0.000 0.538 114 Q N 0.136 119.956 119.800 0.033 0.000 2.170 114 Q HA -0.104 4.238 4.340 0.004 0.000 0.203 114 Q C 2.001 178.040 176.000 0.064 0.000 0.976 114 Q CA 1.850 57.680 55.803 0.045 0.000 0.858 114 Q CB -0.488 28.272 28.738 0.037 0.000 0.907 114 Q HN 0.849 nan 8.270 nan 0.000 0.433 115 E N -0.192 120.047 120.200 0.065 0.000 2.110 115 E HA -0.174 4.178 4.350 0.004 0.000 0.193 115 E C 1.436 178.108 176.600 0.120 0.000 0.988 115 E CA 1.124 57.571 56.400 0.079 0.000 0.804 115 E CB 0.000 29.742 29.700 0.069 0.000 0.745 115 E HN 0.493 nan 8.360 nan 0.000 0.458 116 D N 0.224 120.711 120.400 0.145 0.000 2.117 116 D HA -0.118 4.524 4.640 0.004 0.000 0.198 116 D C 2.093 178.537 176.300 0.239 0.000 0.982 116 D CA 0.746 54.901 54.000 0.258 0.000 0.828 116 D CB -0.166 40.748 40.800 0.190 0.000 0.967 116 D HN 0.031 nan 8.370 nan 0.000 0.464 117 V N 1.294 121.292 119.914 0.141 0.000 2.343 117 V HA -0.219 3.904 4.120 0.004 0.000 0.247 117 V C 2.241 178.424 176.094 0.147 0.000 1.051 117 V CA 1.628 64.008 62.300 0.133 0.000 1.036 117 V CB -0.469 31.411 31.823 0.095 0.000 0.654 117 V HN 0.181 nan 8.190 nan 0.000 0.451 118 E N 0.274 120.550 120.200 0.127 0.000 2.106 118 E HA -0.139 4.213 4.350 0.004 0.000 0.192 118 E C 2.298 178.972 176.600 0.123 0.000 0.984 118 E CA 1.199 57.671 56.400 0.121 0.000 0.806 118 E CB -0.317 29.438 29.700 0.091 0.000 0.750 118 E HN 0.609 nan 8.360 nan 0.000 0.458 119 A N 1.065 123.959 122.820 0.123 0.000 1.930 119 A HA -0.132 4.191 4.320 0.004 0.000 0.217 119 A C 2.130 179.769 177.584 0.091 0.000 1.175 119 A CA 0.820 52.909 52.037 0.087 0.000 0.627 119 A CB -0.405 18.637 19.000 0.070 0.000 0.815 119 A HN 0.227 nan 8.150 nan 0.000 0.443 120 L N 0.164 121.483 121.223 0.159 0.000 2.017 120 L HA -0.125 4.217 4.340 0.004 0.000 0.208 120 L C 2.204 179.153 176.870 0.131 0.000 1.073 120 L CA 2.671 57.604 54.840 0.154 0.000 0.745 120 L CB -0.679 41.516 42.059 0.227 0.000 0.894 120 L HN 0.584 nan 8.230 nan 0.000 0.432 121 E N -0.481 119.822 120.200 0.173 0.000 2.077 121 E HA -0.301 4.051 4.350 0.004 0.000 0.193 121 E C 2.254 179.001 176.600 0.245 0.000 0.989 121 E CA 1.318 57.853 56.400 0.225 0.000 0.800 121 E CB -0.107 29.751 29.700 0.264 0.000 0.746 121 E HN 0.529 nan 8.360 nan 0.000 0.452 122 K N 0.457 120.980 120.400 0.205 0.000 2.063 122 K HA -0.238 4.084 4.320 0.004 0.000 0.208 122 K C 2.327 179.008 176.600 0.135 0.000 1.048 122 K CA 1.544 57.944 56.287 0.188 0.000 0.928 122 K CB -0.088 32.470 32.500 0.096 0.000 0.713 122 K HN -0.099 nan 8.250 nan 0.000 0.442 123 R N 0.832 121.370 120.500 0.063 0.000 2.092 123 R HA 0.008 4.350 4.340 0.004 0.000 0.231 123 R C 2.083 178.381 176.300 -0.003 0.000 1.119 123 R CA 1.645 57.742 56.100 -0.004 0.000 0.970 123 R CB -0.366 29.894 30.300 -0.068 0.000 0.864 123 R HN 0.290 nan 8.270 nan 0.000 0.440 124 M N -1.080 118.536 119.600 0.027 0.000 2.080 124 M HA -0.182 4.301 4.480 0.004 0.000 0.260 124 M C 2.001 178.389 176.300 0.148 0.000 1.068 124 M CA 2.107 57.408 55.300 0.002 0.000 1.109 124 M CB -0.459 32.118 32.600 -0.039 0.000 1.342 124 M HN 0.326 nan 8.290 nan 0.000 0.405 125 H N -0.294 118.961 119.070 0.309 0.000 2.353 125 H HA -0.118 4.440 4.556 0.004 0.000 0.300 125 H C 1.996 177.336 175.328 0.019 0.000 1.090 125 H CA 1.617 57.760 56.048 0.158 0.000 1.327 125 H CB 0.009 29.757 29.762 -0.024 0.000 1.383 125 H HN 0.442 nan 8.280 nan 0.000 0.508 126 E N 0.449 120.724 120.200 0.126 0.000 2.077 126 E HA -0.165 4.188 4.350 0.004 0.000 0.193 126 E C 2.094 178.716 176.600 0.038 0.000 0.989 126 E CA 1.069 57.496 56.400 0.045 0.000 0.800 126 E CB -0.044 29.667 29.700 0.017 0.000 0.746 126 E HN 0.433 nan 8.360 nan 0.000 0.452 127 L N 0.488 121.728 121.223 0.029 0.000 2.056 127 L HA -0.131 4.211 4.340 0.004 0.000 0.207 127 L C 2.621 179.612 176.870 0.203 0.000 1.078 127 L CA 0.922 55.811 54.840 0.082 0.000 0.749 127 L CB -0.479 41.519 42.059 -0.103 0.000 0.901 127 L HN 0.140 nan 8.230 nan 0.000 0.433 128 A N -0.017 122.868 122.820 0.110 0.000 1.933 128 A HA -0.218 4.105 4.320 0.004 0.000 0.218 128 A C 2.065 179.643 177.584 -0.010 0.000 1.175 128 A CA 1.570 53.641 52.037 0.056 0.000 0.628 128 A CB -0.449 18.624 19.000 0.121 0.000 0.814 128 A HN 0.445 nan 8.150 nan 0.000 0.444 129 E N -0.385 119.732 120.200 -0.138 0.000 2.478 129 E HA -0.080 4.272 4.350 0.004 0.000 0.198 129 E C 1.460 178.078 176.600 0.030 0.000 1.046 129 E CA 0.511 56.788 56.400 -0.205 0.000 0.870 129 E CB -0.026 29.532 29.700 -0.237 0.000 0.818 129 E HN 0.575 nan 8.360 nan 0.000 0.527 130 K N 0.345 120.806 120.400 0.103 0.000 2.432 130 K HA 0.017 4.339 4.320 0.004 0.000 0.196 130 K C -0.055 176.641 176.600 0.160 0.000 1.038 130 K CA 0.197 56.577 56.287 0.155 0.000 0.986 130 K CB -0.060 32.588 32.500 0.248 0.000 0.782 130 K HN 0.147 nan 8.250 nan 0.000 0.485 131 N N 0.876 119.648 118.700 0.121 0.000 2.714 131 N HA -0.214 4.528 4.740 0.004 0.000 0.253 131 N C -0.866 174.678 175.510 0.058 0.000 1.024 131 N CA 0.220 53.300 53.050 0.049 0.000 0.726 131 N CB -1.286 37.230 38.487 0.048 0.000 0.908 131 N HN 0.329 nan 8.380 nan 0.000 0.542 132 Y N -0.937 119.427 120.300 0.107 0.000 2.307 132 Y HA 0.506 5.058 4.550 0.004 0.000 0.324 132 Y C 0.432 176.379 175.900 0.079 0.000 1.238 132 Y CA -1.296 56.858 58.100 0.090 0.000 1.280 132 Y CB 0.687 39.215 38.460 0.112 0.000 1.248 132 Y HN -0.063 nan 8.280 nan 0.000 0.508 133 D N 1.787 122.340 120.400 0.255 0.000 2.345 133 D HA 0.216 4.859 4.640 0.004 0.000 0.247 133 D C -0.648 175.783 176.300 0.219 0.000 1.108 133 D CA -0.129 53.968 54.000 0.162 0.000 0.894 133 D CB 1.878 42.745 40.800 0.112 0.000 1.203 133 D HN 0.455 nan 8.370 nan 0.000 0.430 134 V N 3.558 123.537 119.914 0.107 0.000 2.432 134 V HA 0.256 4.379 4.120 0.004 0.000 0.275 134 V C 0.547 176.683 176.094 0.071 0.000 1.043 134 V CA -0.534 61.782 62.300 0.027 0.000 0.925 134 V CB 0.898 32.703 31.823 -0.031 0.000 0.985 134 V HN 0.322 nan 8.190 nan 0.000 0.466 135 I N 5.499 126.119 120.570 0.083 0.000 2.339 135 I HA 0.431 4.604 4.170 0.004 0.000 0.290 135 I C 0.119 176.306 176.117 0.117 0.000 0.994 135 I CA -0.364 60.983 61.300 0.078 0.000 1.191 135 I CB 1.250 39.263 38.000 0.022 0.000 1.343 135 I HN 0.535 nan 8.210 nan 0.000 0.458 136 K N 7.214 127.615 120.400 0.002 0.000 2.138 136 K HA 0.493 4.815 4.320 0.004 0.000 0.263 136 K C -0.931 175.615 176.600 -0.090 0.000 0.965 136 K CA -0.739 55.445 56.287 -0.171 0.000 0.868 136 K CB 1.497 33.823 32.500 -0.289 0.000 1.083 136 K HN 0.508 nan 8.250 nan 0.000 0.443 137 K N 3.822 124.175 120.400 -0.078 0.000 2.541 137 K HA 0.232 4.554 4.320 0.004 0.000 0.250 137 K C -1.321 175.251 176.600 -0.046 0.000 0.950 137 K CA -0.666 55.610 56.287 -0.018 0.000 0.805 137 K CB 1.297 33.847 32.500 0.084 0.000 1.166 137 K HN 0.481 nan 8.250 nan 0.000 0.430 138 K N 3.193 123.571 120.400 -0.038 0.000 2.312 138 K HA 0.238 4.560 4.320 0.004 0.000 0.287 138 K C -0.066 176.542 176.600 0.014 0.000 1.062 138 K CA -0.580 55.700 56.287 -0.013 0.000 0.934 138 K CB 1.195 33.695 32.500 -0.000 0.000 1.027 138 K HN 0.437 nan 8.250 nan 0.000 0.478 139 V N -0.800 119.132 119.914 0.031 0.000 3.155 139 V HA 0.545 4.667 4.120 0.004 0.000 0.313 139 V C 0.019 176.162 176.094 0.082 0.000 1.162 139 V CA -1.131 61.196 62.300 0.045 0.000 1.048 139 V CB 1.655 33.496 31.823 0.031 0.000 1.092 139 V HN 0.788 nan 8.190 nan 0.000 0.447 140 S N -0.117 115.648 115.700 0.108 0.000 2.614 140 S HA 0.175 4.648 4.470 0.004 0.000 0.265 140 S C 0.421 175.150 174.600 0.214 0.000 1.303 140 S CA 0.353 58.668 58.200 0.193 0.000 1.000 140 S CB 0.540 63.883 63.200 0.238 0.000 0.935 140 S HN 1.220 nan 8.310 nan 0.000 0.551 141 W N 1.570 122.900 121.300 0.050 0.000 2.338 141 W HA -0.185 4.478 4.660 0.004 0.000 0.304 141 W C 1.850 178.261 176.519 -0.180 0.000 1.212 141 W CA 2.102 59.384 57.345 -0.105 0.000 1.264 141 W CB -0.602 28.704 29.460 -0.258 0.000 1.142 141 W HN 0.968 nan 8.180 nan 0.000 0.512 142 H N -0.693 118.546 119.070 0.282 0.000 2.389 142 H HA -0.124 4.435 4.556 0.004 0.000 0.299 142 H C 1.990 177.284 175.328 -0.057 0.000 1.081 142 H CA 1.994 58.114 56.048 0.119 0.000 1.345 142 H CB -0.636 29.255 29.762 0.215 0.000 1.393 142 H HN 0.341 nan 8.280 nan 0.000 0.520 143 E N 0.574 120.827 120.200 0.089 0.000 2.107 143 E HA -0.123 4.229 4.350 0.004 0.000 0.191 143 E C 2.312 178.858 176.600 -0.091 0.000 0.982 143 E CA 0.702 57.103 56.400 0.002 0.000 0.809 143 E CB -0.043 29.669 29.700 0.020 0.000 0.756 143 E HN 0.466 nan 8.360 nan 0.000 0.459 144 A N 1.559 124.310 122.820 -0.115 0.000 1.877 144 A HA -0.203 4.120 4.320 0.004 0.000 0.216 144 A C 2.216 179.707 177.584 -0.155 0.000 1.186 144 A CA 1.565 53.525 52.037 -0.129 0.000 0.620 144 A CB -0.560 18.387 19.000 -0.088 0.000 0.822 144 A HN 0.197 nan 8.150 nan 0.000 0.443 145 R N -0.428 119.860 120.500 -0.354 0.000 2.081 145 R HA -0.180 4.163 4.340 0.004 0.000 0.235 145 R C 2.249 178.441 176.300 -0.180 0.000 1.131 145 R CA 1.793 57.675 56.100 -0.364 0.000 0.960 145 R CB -0.279 29.584 30.300 -0.729 0.000 0.856 145 R HN 0.743 nan 8.270 nan 0.000 0.436 146 E N -0.737 119.369 120.200 -0.157 0.000 2.110 146 E HA -0.157 4.196 4.350 0.004 0.000 0.193 146 E C 1.436 177.951 176.600 -0.142 0.000 0.988 146 E CA 1.755 58.092 56.400 -0.104 0.000 0.804 146 E CB 0.075 29.738 29.700 -0.063 0.000 0.745 146 E HN 0.309 nan 8.360 nan 0.000 0.458 147 T N 0.181 114.598 114.554 -0.229 0.000 2.684 147 T HA -0.149 4.203 4.350 0.004 0.000 0.267 147 T C 1.309 175.723 174.700 -0.476 0.000 1.036 147 T CA 1.434 63.303 62.100 -0.384 0.000 1.148 147 T CB -0.317 68.204 68.868 -0.578 0.000 0.863 147 T HN 0.176 nan 8.240 nan 0.000 0.436 148 F N 1.240 121.100 119.950 -0.151 0.000 2.293 148 F HA 0.291 4.820 4.527 0.004 0.000 0.297 148 F C 2.522 178.253 175.800 -0.115 0.000 1.089 148 F CA 0.134 58.047 58.000 -0.145 0.000 1.377 148 F CB -0.844 38.060 39.000 -0.161 0.000 1.051 148 F HN 0.109 nan 8.300 nan 0.000 0.511 149 A N 0.401 123.232 122.820 0.018 0.000 1.902 149 A HA -0.185 4.137 4.320 0.004 0.000 0.217 149 A C 2.046 179.616 177.584 -0.024 0.000 1.181 149 A CA 1.821 53.851 52.037 -0.011 0.000 0.623 149 A CB -0.731 18.249 19.000 -0.033 0.000 0.818 149 A HN 0.299 nan 8.150 nan 0.000 0.443 150 N N -0.276 118.393 118.700 -0.052 0.000 2.381 150 N HA -0.077 4.665 4.740 0.004 0.000 0.182 150 N C 1.438 176.923 175.510 -0.041 0.000 1.025 150 N CA 0.878 53.897 53.050 -0.051 0.000 0.888 150 N CB -0.275 38.169 38.487 -0.071 0.000 0.965 150 N HN 0.536 nan 8.380 nan 0.000 0.438 151 R N -0.575 119.904 120.500 -0.037 0.000 2.334 151 R HA 0.173 4.515 4.340 0.004 0.000 0.216 151 R C 0.820 177.135 176.300 0.025 0.000 0.905 151 R CA 0.357 56.453 56.100 -0.008 0.000 1.064 151 R CB 0.345 30.636 30.300 -0.015 0.000 1.046 151 R HN 0.108 nan 8.270 nan 0.000 0.508 152 G N 1.629 110.438 108.800 0.015 0.000 2.168 152 G HA2 -0.258 3.705 3.960 0.004 0.000 0.257 152 G HA3 -0.258 3.705 3.960 0.004 0.000 0.257 152 G C -0.195 174.716 174.900 0.018 0.000 0.997 152 G CA -0.030 45.073 45.100 0.006 0.000 0.708 152 G HN 0.264 nan 8.290 nan 0.000 0.520 153 E N 1.122 121.356 120.200 0.056 0.000 1.856 153 E HA 0.254 4.607 4.350 0.004 0.000 0.263 153 E C 1.743 178.331 176.600 -0.020 0.000 1.137 153 E CA 0.510 56.943 56.400 0.056 0.000 1.007 153 E CB 0.337 30.121 29.700 0.140 0.000 1.117 153 E HN 0.601 nan 8.360 nan 0.000 0.438 154 S N 1.045 116.689 115.700 -0.094 0.000 2.419 154 S HA -0.202 4.271 4.470 0.004 0.000 0.233 154 S C 1.618 176.024 174.600 -0.324 0.000 1.016 154 S CA 0.809 58.876 58.200 -0.223 0.000 0.974 154 S CB -0.344 62.659 63.200 -0.328 0.000 0.786 154 S HN 0.464 nan 8.310 nan 0.000 0.492 155 Y N 1.986 122.132 120.300 -0.256 0.000 2.263 155 Y HA 0.163 4.715 4.550 0.004 0.000 0.292 155 Y C 2.632 178.400 175.900 -0.220 0.000 1.130 155 Y CA 0.834 58.704 58.100 -0.384 0.000 1.179 155 Y CB -0.169 37.871 38.460 -0.699 0.000 0.998 155 Y HN 0.094 nan 8.280 nan 0.000 0.532 156 K N -0.045 120.275 120.400 -0.134 0.000 2.097 156 K HA -0.094 4.228 4.320 0.004 0.000 0.205 156 K C 2.109 178.579 176.600 -0.217 0.000 1.050 156 K CA 1.032 57.120 56.287 -0.333 0.000 0.938 156 K CB -0.885 31.067 32.500 -0.914 0.000 0.718 156 K HN 0.210 nan 8.250 nan 0.000 0.442 157 V N 1.151 120.987 119.914 -0.131 0.000 2.427 157 V HA -0.189 3.934 4.120 0.004 0.000 0.248 157 V C 2.564 178.642 176.094 -0.026 0.000 1.051 157 V CA 1.901 64.149 62.300 -0.087 0.000 1.048 157 V CB -0.429 31.357 31.823 -0.062 0.000 0.666 157 V HN 0.343 nan 8.190 nan 0.000 0.456 158 S N -0.449 115.262 115.700 0.019 0.000 2.383 158 S HA -0.106 4.366 4.470 0.004 0.000 0.227 158 S C 1.900 176.618 174.600 0.196 0.000 1.026 158 S CA 1.388 59.668 58.200 0.134 0.000 0.981 158 S CB -0.316 63.017 63.200 0.222 0.000 0.818 158 S HN 0.534 nan 8.310 nan 0.000 0.472 159 I N 1.013 121.696 120.570 0.189 0.000 2.286 159 I HA -0.170 4.002 4.170 0.004 0.000 0.248 159 I C 2.145 178.350 176.117 0.147 0.000 1.115 159 I CA 1.002 62.413 61.300 0.184 0.000 1.392 159 I CB -0.288 37.802 38.000 0.149 0.000 1.065 159 I HN 0.300 nan 8.210 nan 0.000 0.418 160 L N 0.100 121.361 121.223 0.065 0.000 2.056 160 L HA -0.210 4.132 4.340 0.004 0.000 0.207 160 L C 2.137 179.262 176.870 0.426 0.000 1.078 160 L CA 1.251 56.140 54.840 0.082 0.000 0.749 160 L CB -0.573 41.236 42.059 -0.416 0.000 0.901 160 L HN 0.203 nan 8.230 nan 0.000 0.433 161 D N -0.085 120.499 120.400 0.308 0.000 2.144 161 D HA -0.192 4.450 4.640 0.004 0.000 0.199 161 D C 1.825 178.319 176.300 0.323 0.000 0.984 161 D CA 1.570 55.814 54.000 0.408 0.000 0.834 161 D CB 0.130 41.078 40.800 0.247 0.000 0.955 161 D HN 0.617 nan 8.370 nan 0.000 0.465 162 E N -1.201 119.142 120.200 0.238 0.000 2.541 162 E HA 0.112 4.464 4.350 0.004 0.000 0.219 162 E C 0.589 177.274 176.600 0.141 0.000 0.922 162 E CA -0.040 56.459 56.400 0.166 0.000 1.095 162 E CB -0.008 29.762 29.700 0.118 0.000 1.112 162 E HN 0.111 nan 8.360 nan 0.000 0.516 163 N N 0.492 119.295 118.700 0.172 0.000 2.181 163 N HA 0.299 5.042 4.740 0.004 0.000 0.207 163 N C -0.512 175.094 175.510 0.161 0.000 1.182 163 N CA -0.101 53.030 53.050 0.135 0.000 0.893 163 N CB 1.259 39.813 38.487 0.112 0.000 1.032 163 N HN 0.041 nan 8.380 nan 0.000 0.513 164 I N 1.090 121.810 120.570 0.250 0.000 2.436 164 I HA 0.444 4.617 4.170 0.004 0.000 0.289 164 I C -0.220 176.073 176.117 0.293 0.000 1.010 164 I CA -1.165 60.304 61.300 0.282 0.000 1.098 164 I CB 1.719 39.925 38.000 0.342 0.000 1.266 164 I HN -0.051 nan 8.210 nan 0.000 0.434 165 A N 4.073 126.993 122.820 0.167 0.000 2.531 165 A HA 0.057 4.380 4.320 0.004 0.000 0.236 165 A C 0.721 178.319 177.584 0.024 0.000 1.062 165 A CA 0.179 52.259 52.037 0.072 0.000 0.760 165 A CB -0.071 18.954 19.000 0.042 0.000 0.995 165 A HN 0.797 nan 8.150 nan 0.000 0.501 166 H N 0.848 119.649 119.070 -0.447 0.000 2.518 166 H HA -0.085 4.473 4.556 0.004 0.000 0.289 166 H C 1.297 176.532 175.328 -0.154 0.000 1.051 166 H CA 1.809 57.452 56.048 -0.674 0.000 1.280 166 H CB 0.148 29.500 29.762 -0.684 0.000 1.380 166 H HN 0.824 nan 8.280 nan 0.000 0.566 167 D N -0.798 119.640 120.400 0.063 0.000 2.349 167 D HA -0.049 4.593 4.640 0.004 0.000 0.214 167 D C 0.263 176.633 176.300 0.116 0.000 1.063 167 D CA -0.101 53.956 54.000 0.095 0.000 0.847 167 D CB 0.082 40.915 40.800 0.056 0.000 0.933 167 D HN 0.139 nan 8.370 nan 0.000 0.513 168 D N 1.058 121.543 120.400 0.143 0.000 2.339 168 D HA 0.081 4.724 4.640 0.004 0.000 0.245 168 D C -0.264 176.143 176.300 0.180 0.000 1.115 168 D CA -0.023 54.070 54.000 0.154 0.000 0.917 168 D CB 0.974 41.880 40.800 0.177 0.000 1.192 168 D HN -0.209 nan 8.370 nan 0.000 0.428 169 K N 3.480 123.964 120.400 0.140 0.000 2.478 169 K HA 0.370 4.693 4.320 0.004 0.000 0.236 169 K C -2.333 174.335 176.600 0.112 0.000 1.021 169 K CA -1.837 54.525 56.287 0.125 0.000 1.010 169 K CB 1.025 33.580 32.500 0.092 0.000 1.331 169 K HN 0.237 nan 8.250 nan 0.000 0.470 170 P HA 0.014 nan 4.420 nan 0.000 0.269 170 P C 0.251 177.599 177.300 0.081 0.000 1.209 170 P CA -0.067 63.097 63.100 0.108 0.000 0.776 170 P CB 0.697 32.452 31.700 0.091 0.000 0.876 171 G N 2.680 111.545 108.800 0.109 0.000 2.322 171 G HA2 0.523 4.486 3.960 0.004 0.000 0.309 171 G HA3 0.523 4.486 3.960 0.004 0.000 0.309 171 G C -0.881 174.014 174.900 -0.007 0.000 1.121 171 G CA -0.510 44.605 45.100 0.024 0.000 0.886 171 G HN 0.372 nan 8.290 nan 0.000 0.447 172 L N 1.942 123.057 121.223 -0.181 0.000 2.295 172 L HA 0.420 4.762 4.340 0.004 0.000 0.285 172 L C -0.961 175.647 176.870 -0.437 0.000 1.035 172 L CA -0.929 53.776 54.840 -0.225 0.000 0.806 172 L CB 1.577 43.483 42.059 -0.256 0.000 1.214 172 L HN 0.462 nan 8.230 nan 0.000 0.426 173 Y N 2.371 122.529 120.300 -0.237 0.000 2.328 173 Y HA 0.421 4.973 4.550 0.004 0.000 0.333 173 Y C -0.457 175.293 175.900 -0.250 0.000 0.958 173 Y CA -0.528 57.513 58.100 -0.099 0.000 1.167 173 Y CB 1.245 39.742 38.460 0.062 0.000 1.151 173 Y HN 0.272 nan 8.280 nan 0.000 0.470 174 F N 3.128 123.086 119.950 0.013 0.000 2.405 174 F HA 0.350 4.879 4.527 0.004 0.000 0.355 174 F C 0.357 176.117 175.800 -0.066 0.000 1.121 174 F CA -0.657 57.325 58.000 -0.031 0.000 1.112 174 F CB 0.742 39.684 39.000 -0.097 0.000 1.126 174 F HN 0.438 nan 8.300 nan 0.000 0.481 175 H N 4.856 123.965 119.070 0.066 0.000 2.632 175 H HA 0.228 4.786 4.556 0.004 0.000 0.258 175 H C 0.256 175.259 175.328 -0.542 0.000 1.278 175 H CA -0.273 55.740 56.048 -0.059 0.000 1.352 175 H CB 0.546 30.352 29.762 0.074 0.000 1.418 175 H HN 0.825 nan 8.280 nan 0.000 0.513 176 E N 0.941 120.925 120.200 -0.360 0.000 3.211 176 E HA -0.298 4.054 4.350 0.004 0.000 0.393 176 E C 1.372 177.895 176.600 -0.128 0.000 1.515 176 E CA 1.577 57.804 56.400 -0.289 0.000 1.385 176 E CB -0.674 28.797 29.700 -0.383 0.000 1.616 176 E HN 0.684 nan 8.360 nan 0.000 0.489 177 E N 1.823 121.961 120.200 -0.103 0.000 2.435 177 E HA -0.083 4.270 4.350 0.004 0.000 0.195 177 E C 0.530 177.134 176.600 0.007 0.000 1.029 177 E CA 0.525 56.918 56.400 -0.012 0.000 0.865 177 E CB -0.093 29.621 29.700 0.024 0.000 0.833 177 E HN 0.417 nan 8.360 nan 0.000 0.510 178 Y N 1.111 121.281 120.300 -0.218 0.000 2.301 178 Y HA 0.384 4.936 4.550 0.004 0.000 0.325 178 Y C -0.527 175.275 175.900 -0.163 0.000 1.203 178 Y CA -0.705 57.282 58.100 -0.188 0.000 1.255 178 Y CB 1.150 39.436 38.460 -0.289 0.000 1.232 178 Y HN -0.227 nan 8.280 nan 0.000 0.501 179 V N 5.777 125.101 119.914 -0.983 0.000 2.760 179 V HA 0.379 4.502 4.120 0.004 0.000 0.309 179 V C -0.909 174.630 176.094 -0.925 0.000 1.077 179 V CA -0.944 60.817 62.300 -0.897 0.000 0.910 179 V CB 1.785 33.065 31.823 -0.905 0.000 1.008 179 V HN 0.823 nan 8.190 nan 0.000 0.424 180 D N 2.379 122.430 120.400 -0.582 0.000 2.566 180 D HA 0.625 5.268 4.640 0.004 0.000 0.254 180 D C -1.229 175.070 176.300 -0.000 0.000 1.090 180 D CA -0.605 53.184 54.000 -0.350 0.000 1.034 180 D CB 2.624 42.923 40.800 -0.835 0.000 1.434 180 D HN 0.566 nan 8.370 nan 0.000 0.509 181 M N 1.491 121.126 119.600 0.059 0.000 2.326 181 M HA 0.525 5.007 4.480 0.004 0.000 0.306 181 M C -1.780 174.638 176.300 0.197 0.000 1.054 181 M CA -0.274 55.134 55.300 0.180 0.000 0.922 181 M CB 1.425 34.084 32.600 0.098 0.000 1.632 181 M HN 0.504 nan 8.290 nan 0.000 0.436 182 C N 2.957 122.454 119.300 0.328 0.000 3.292 182 C HA 0.444 4.906 4.460 0.004 0.000 0.338 182 C C 0.757 175.933 174.990 0.309 0.000 1.323 182 C CA -0.629 58.543 59.018 0.257 0.000 1.232 182 C CB 2.293 30.106 27.740 0.122 0.000 1.517 182 C HN 1.110 nan 8.230 nan 0.000 0.470 183 R N 1.685 122.299 120.500 0.189 0.000 2.200 183 R HA 0.282 4.624 4.340 0.004 0.000 0.208 183 R C 1.115 177.507 176.300 0.153 0.000 1.033 183 R CA 1.870 58.072 56.100 0.170 0.000 1.000 183 R CB -0.542 29.827 30.300 0.115 0.000 0.906 183 R HN 1.713 nan 8.270 nan 0.000 0.462 184 G N 0.995 109.810 108.800 0.025 0.000 2.601 184 G HA2 -0.314 3.649 3.960 0.004 0.000 0.261 184 G HA3 -0.314 3.649 3.960 0.004 0.000 0.261 184 G C -2.396 172.431 174.900 -0.121 0.000 1.289 184 G CA -0.185 44.798 45.100 -0.195 0.000 0.920 184 G HN 0.323 nan 8.290 nan 0.000 0.571 185 P HA 0.374 nan 4.420 nan 0.000 0.273 185 P C -0.124 176.873 177.300 -0.505 0.000 1.250 185 P CA -0.134 62.878 63.100 -0.147 0.000 0.793 185 P CB 0.452 32.106 31.700 -0.077 0.000 1.011 186 H N -1.538 117.425 119.070 -0.179 0.000 2.834 186 H HA 0.314 4.872 4.556 0.004 0.000 0.369 186 H C -0.302 174.963 175.328 -0.105 0.000 1.174 186 H CA -0.869 55.023 56.048 -0.259 0.000 1.165 186 H CB 1.727 31.220 29.762 -0.449 0.000 1.820 186 H HN 0.176 nan 8.280 nan 0.000 0.558 187 V N 0.731 120.648 119.914 0.006 0.000 3.139 187 V HA 0.086 4.208 4.120 0.004 0.000 0.307 187 V C -1.735 174.396 176.094 0.061 0.000 1.095 187 V CA -0.920 61.359 62.300 -0.035 0.000 1.160 187 V CB 0.743 32.579 31.823 0.022 0.000 1.003 187 V HN 0.693 nan 8.190 nan 0.000 0.489 188 P HA 0.052 nan 4.420 nan 0.000 0.230 188 P C 0.166 177.545 177.300 0.131 0.000 1.168 188 P CA 0.779 63.943 63.100 0.106 0.000 0.793 188 P CB 0.274 32.034 31.700 0.100 0.000 0.851 189 N N -0.568 118.244 118.700 0.187 0.000 2.504 189 N HA 0.143 4.885 4.740 0.004 0.000 0.268 189 N C 0.593 176.135 175.510 0.053 0.000 1.184 189 N CA -0.390 52.712 53.050 0.086 0.000 0.875 189 N CB 1.243 39.777 38.487 0.077 0.000 1.630 189 N HN -0.383 nan 8.380 nan 0.000 0.486 190 M N 2.049 121.546 119.600 -0.172 0.000 2.700 190 M HA -0.032 4.451 4.480 0.004 0.000 0.249 190 M C 1.769 178.037 176.300 -0.052 0.000 1.082 190 M CA 0.697 55.898 55.300 -0.165 0.000 1.077 190 M CB -1.163 31.146 32.600 -0.484 0.000 1.477 190 M HN 0.587 nan 8.290 nan 0.000 0.529 191 R N -0.800 119.597 120.500 -0.170 0.000 2.241 191 R HA -0.103 4.240 4.340 0.004 0.000 0.224 191 R C 1.213 177.136 176.300 -0.628 0.000 1.101 191 R CA 1.264 57.079 56.100 -0.475 0.000 0.995 191 R CB -0.865 29.130 30.300 -0.509 0.000 0.870 191 R HN 0.191 nan 8.270 nan 0.000 0.463 192 F N 0.392 120.214 119.950 -0.212 0.000 2.780 192 F HA 0.135 4.664 4.527 0.004 0.000 0.299 192 F C 0.863 176.582 175.800 -0.135 0.000 1.146 192 F CA -0.067 57.830 58.000 -0.171 0.000 1.428 192 F CB 0.487 39.429 39.000 -0.097 0.000 1.115 192 F HN 0.042 nan 8.300 nan 0.000 0.583 193 C N -0.643 118.701 119.300 0.073 0.000 2.513 193 C HA 0.207 4.669 4.460 0.004 0.000 0.281 193 C C 1.623 176.788 174.990 0.293 0.000 1.501 193 C CA -0.344 58.745 59.018 0.118 0.000 1.749 193 C CB -2.080 25.690 27.740 0.050 0.000 2.955 193 C HN 0.492 nan 8.230 nan 0.000 0.532 194 H N -1.094 117.909 119.070 -0.112 0.000 2.563 194 H HA 0.057 4.616 4.556 0.004 0.000 0.264 194 H C 0.084 175.286 175.328 -0.210 0.000 0.957 194 H CA 0.444 56.415 56.048 -0.129 0.000 1.173 194 H CB 0.348 29.920 29.762 -0.316 0.000 1.420 194 H HN 0.629 nan 8.280 nan 0.000 0.551 195 H N 0.614 119.610 119.070 -0.122 0.000 2.690 195 H HA 0.250 4.808 4.556 0.004 0.000 0.280 195 H C -0.995 173.753 175.328 -0.966 0.000 1.138 195 H CA -0.782 54.813 56.048 -0.755 0.000 1.241 195 H CB 0.121 29.194 29.762 -1.147 0.000 1.394 195 H HN 0.166 nan 8.280 nan 0.000 0.489 196 F N 0.291 119.913 119.950 -0.546 0.000 2.773 196 F HA 0.571 5.100 4.527 0.004 0.000 0.314 196 F C -2.006 173.880 175.800 0.143 0.000 1.160 196 F CA -1.420 56.454 58.000 -0.210 0.000 0.920 196 F CB 1.614 40.619 39.000 0.008 0.000 1.323 196 F HN 0.258 nan 8.300 nan 0.000 0.457 197 K N 1.419 122.132 120.400 0.523 0.000 2.568 197 K HA 0.679 5.001 4.320 0.004 0.000 0.273 197 K C -2.299 174.537 176.600 0.393 0.000 0.951 197 K CA -0.969 55.567 56.287 0.415 0.000 0.854 197 K CB 2.438 35.160 32.500 0.371 0.000 1.424 197 K HN 0.861 nan 8.250 nan 0.000 0.427 198 L N 3.046 124.456 121.223 0.311 0.000 2.357 198 L HA 0.437 4.780 4.340 0.004 0.000 0.273 198 L C 0.641 177.603 176.870 0.153 0.000 1.080 198 L CA -0.766 54.202 54.840 0.214 0.000 0.803 198 L CB 1.280 43.465 42.059 0.210 0.000 1.174 198 L HN 0.726 nan 8.230 nan 0.000 0.443 199 M N 0.861 120.529 119.600 0.112 0.000 2.332 199 M HA 0.327 4.810 4.480 0.004 0.000 0.209 199 M C -0.062 176.289 176.300 0.084 0.000 1.547 199 M CA -0.342 55.009 55.300 0.084 0.000 1.863 199 M CB 0.381 33.009 32.600 0.047 0.000 1.098 199 M HN 0.366 nan 8.290 nan 0.000 0.896 200 K N 0.692 121.142 120.400 0.084 0.000 2.210 200 K HA 0.484 4.807 4.320 0.004 0.000 0.236 200 K C -0.514 176.200 176.600 0.189 0.000 1.016 200 K CA -0.550 55.790 56.287 0.090 0.000 0.913 200 K CB 1.399 33.908 32.500 0.014 0.000 1.141 200 K HN 0.530 nan 8.250 nan 0.000 0.462 201 T N -2.338 112.296 114.554 0.132 0.000 2.907 201 T HA 0.822 5.175 4.350 0.004 0.000 0.292 201 T C -0.752 174.008 174.700 0.101 0.000 1.043 201 T CA -0.861 61.307 62.100 0.114 0.000 1.003 201 T CB 1.887 70.772 68.868 0.028 0.000 1.084 201 T HN 0.667 nan 8.240 nan 0.000 0.483 202 A N 0.674 123.536 122.820 0.072 0.000 2.533 202 A HA 1.001 5.324 4.320 0.004 0.000 0.293 202 A C -0.122 177.436 177.584 -0.043 0.000 1.228 202 A CA -0.638 51.421 52.037 0.038 0.000 0.689 202 A CB 1.057 20.133 19.000 0.128 0.000 1.303 202 A HN 1.460 nan 8.150 nan 0.000 0.444 203 G N -1.202 107.557 108.800 -0.069 0.000 2.420 203 G HA2 0.771 4.733 3.960 0.004 0.000 0.331 203 G HA3 0.771 4.733 3.960 0.004 0.000 0.331 203 G C -0.602 174.215 174.900 -0.139 0.000 1.168 203 G CA 0.044 45.070 45.100 -0.123 0.000 0.936 203 G HN 1.923 nan 8.290 nan 0.000 0.479 204 A N 1.023 123.755 122.820 -0.147 0.000 2.465 204 A HA 0.603 4.925 4.320 0.004 0.000 0.292 204 A C -1.418 176.154 177.584 -0.020 0.000 1.041 204 A CA -0.694 51.289 52.037 -0.089 0.000 0.718 204 A CB 0.835 19.797 19.000 -0.063 0.000 1.266 204 A HN 0.585 nan 8.150 nan 0.000 0.403 205 Y N 1.410 121.747 120.300 0.061 0.000 2.511 205 Y HA 0.127 4.680 4.550 0.004 0.000 0.332 205 Y C 0.905 176.913 175.900 0.180 0.000 1.177 205 Y CA 0.456 58.621 58.100 0.109 0.000 1.422 205 Y CB 0.634 39.136 38.460 0.071 0.000 1.271 205 Y HN 0.718 nan 8.280 nan 0.000 0.550 206 W N 6.085 127.524 121.300 0.232 0.000 2.347 206 W HA 0.042 4.705 4.660 0.004 0.000 0.333 206 W C 0.279 176.892 176.519 0.157 0.000 1.383 206 W CA -0.405 57.045 57.345 0.175 0.000 1.283 206 W CB 0.307 29.922 29.460 0.257 0.000 1.253 206 W HN 0.795 nan 8.180 nan 0.000 0.563 207 R N 3.337 123.543 120.500 -0.490 0.000 3.953 207 R HA -0.215 4.127 4.340 0.004 0.000 0.340 207 R C 1.081 177.262 176.300 -0.199 0.000 1.195 207 R CA 0.939 56.706 56.100 -0.556 0.000 0.929 207 R CB -2.144 27.685 30.300 -0.785 0.000 1.402 207 R HN 1.045 nan 8.270 nan 0.000 0.540 208 G N 0.523 109.306 108.800 -0.029 0.000 2.187 208 G HA2 -0.342 3.620 3.960 0.004 0.000 0.261 208 G HA3 -0.342 3.620 3.960 0.004 0.000 0.261 208 G C -0.261 174.635 174.900 -0.006 0.000 1.000 208 G CA 0.512 45.636 45.100 0.040 0.000 0.718 208 G HN 0.505 nan 8.290 nan 0.000 0.519 209 D N 0.371 120.736 120.400 -0.059 0.000 2.329 209 D HA 0.475 5.118 4.640 0.004 0.000 0.232 209 D C 1.710 177.777 176.300 -0.389 0.000 1.088 209 D CA 0.228 54.133 54.000 -0.158 0.000 0.835 209 D CB 1.025 41.753 40.800 -0.120 0.000 1.078 209 D HN 0.205 nan 8.370 nan 0.000 0.495 210 S N 3.057 118.384 115.700 -0.621 0.000 2.595 210 S HA -0.085 4.388 4.470 0.004 0.000 0.235 210 S C 1.082 175.319 174.600 -0.604 0.000 0.974 210 S CA 0.239 57.708 58.200 -1.218 0.000 0.942 210 S CB -0.007 62.743 63.200 -0.749 0.000 0.766 210 S HN 0.407 nan 8.310 nan 0.000 0.536 211 N N 1.980 120.501 118.700 -0.297 0.000 2.424 211 N HA 0.141 4.884 4.740 0.004 0.000 0.178 211 N C -0.028 175.464 175.510 -0.030 0.000 1.060 211 N CA 0.276 53.254 53.050 -0.121 0.000 0.901 211 N CB -0.211 38.234 38.487 -0.070 0.000 0.979 211 N HN 0.459 nan 8.380 nan 0.000 0.451 212 N N 0.893 119.589 118.700 -0.006 0.000 2.448 212 N HA 0.083 4.825 4.740 0.004 0.000 0.274 212 N C 0.221 175.915 175.510 0.307 0.000 1.239 212 N CA -0.316 52.848 53.050 0.190 0.000 0.982 212 N CB 1.015 39.691 38.487 0.315 0.000 1.199 212 N HN -0.048 nan 8.380 nan 0.000 0.576 213 K N 0.473 121.091 120.400 0.364 0.000 2.326 213 K HA 0.095 4.417 4.320 0.004 0.000 0.275 213 K C -0.218 176.603 176.600 0.370 0.000 1.018 213 K CA -0.357 56.126 56.287 0.327 0.000 0.962 213 K CB 0.402 33.054 32.500 0.254 0.000 0.953 213 K HN 0.353 nan 8.250 nan 0.000 0.475 214 M N 6.100 125.829 119.600 0.214 0.000 2.143 214 M HA 0.215 4.697 4.480 0.004 0.000 0.348 214 M C -1.428 174.852 176.300 -0.033 0.000 1.375 214 M CA 0.083 55.351 55.300 -0.053 0.000 1.124 214 M CB 0.068 32.522 32.600 -0.244 0.000 1.669 214 M HN 0.475 nan 8.290 nan 0.000 0.469 215 L N 3.769 124.973 121.223 -0.032 0.000 2.400 215 L HA 0.468 4.811 4.340 0.004 0.000 0.264 215 L C 0.145 176.956 176.870 -0.097 0.000 1.061 215 L CA -0.907 53.891 54.840 -0.071 0.000 0.799 215 L CB 0.981 42.993 42.059 -0.078 0.000 1.240 215 L HN 0.556 nan 8.230 nan 0.000 0.461 216 Q N 1.018 120.754 119.800 -0.107 0.000 2.307 216 Q HA 0.373 4.716 4.340 0.004 0.000 0.262 216 Q C -0.831 175.112 176.000 -0.095 0.000 0.961 216 Q CA -0.495 55.245 55.803 -0.105 0.000 0.882 216 Q CB 2.290 30.957 28.738 -0.117 0.000 1.264 216 Q HN 0.314 nan 8.270 nan 0.000 0.446 217 R N 3.657 124.082 120.500 -0.125 0.000 2.207 217 R HA 0.393 4.735 4.340 0.004 0.000 0.334 217 R C -1.027 175.145 176.300 -0.213 0.000 1.013 217 R CA -0.263 55.709 56.100 -0.214 0.000 0.858 217 R CB 0.464 30.508 30.300 -0.427 0.000 1.094 217 R HN 0.583 nan 8.270 nan 0.000 0.457 218 I N 5.641 126.141 120.570 -0.117 0.000 2.312 218 I HA 0.230 4.403 4.170 0.004 0.000 0.290 218 I C -0.698 175.382 176.117 -0.062 0.000 1.008 218 I CA -0.767 60.517 61.300 -0.027 0.000 1.226 218 I CB 0.867 38.905 38.000 0.063 0.000 1.371 218 I HN 0.549 nan 8.210 nan 0.000 0.468 219 Y N 4.205 124.508 120.300 0.004 0.000 2.320 219 Y HA 0.727 5.279 4.550 0.003 0.000 0.324 219 Y C 0.891 176.648 175.900 -0.239 0.000 1.190 219 Y CA -0.237 57.809 58.100 -0.091 0.000 1.215 219 Y CB 1.835 40.250 38.460 -0.076 0.000 1.221 219 Y HN 0.604 nan 8.280 nan 0.000 0.486 220 G N -0.063 108.464 108.800 -0.454 0.000 2.687 220 G HA2 0.538 4.500 3.960 0.004 0.000 0.291 220 G HA3 0.538 4.500 3.960 0.004 0.000 0.291 220 G C -1.543 173.010 174.900 -0.578 0.000 1.420 220 G CA -0.732 44.002 45.100 -0.611 0.000 0.796 220 G HN 0.548 nan 8.290 nan 0.000 0.485 221 T N -1.759 112.773 114.554 -0.038 0.000 2.864 221 T HA 0.830 5.182 4.350 0.004 0.000 0.299 221 T C -1.070 173.994 174.700 0.607 0.000 1.166 221 T CA 0.446 62.709 62.100 0.270 0.000 1.007 221 T CB 1.610 70.647 68.868 0.282 0.000 1.219 221 T HN 1.950 nan 8.240 nan 0.000 0.506 222 A N 1.638 124.834 122.820 0.626 0.000 2.606 222 A HA 0.892 5.215 4.320 0.004 0.000 0.293 222 A C -2.037 175.908 177.584 0.601 0.000 1.082 222 A CA -0.881 51.465 52.037 0.514 0.000 0.685 222 A CB 1.049 20.271 19.000 0.371 0.000 1.284 222 A HN 1.087 nan 8.150 nan 0.000 0.408 223 W N -0.840 120.623 121.300 0.272 0.000 3.018 223 W HA 0.790 5.452 4.660 0.004 0.000 0.352 223 W C 0.129 176.798 176.519 0.250 0.000 1.230 223 W CA -0.484 56.986 57.345 0.209 0.000 1.162 223 W CB 0.758 30.312 29.460 0.156 0.000 1.483 223 W HN 1.145 nan 8.180 nan 0.000 0.584 224 A N 0.000 123.048 122.820 0.379 0.000 2.254 224 A HA 0.000 4.322 4.320 0.004 0.000 0.244 224 A CA 0.000 52.206 52.037 0.281 0.000 0.836 224 A CB 0.000 19.146 19.000 0.243 0.000 0.831 224 A HN 0.000 nan 8.150 nan 0.000 0.486