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 2qhx_1_A DATA FIRST_RESID 5 DATA SEQUENCE TVPVALVTGA AKRLGRSIAE GLHAEGYAVC LHYHRSAAEA NALSATLNAR DATA SEQUENCE RPNSAITVQA DLSNVATAPX XXXXXXAPVT LFTRCAELVA ACYTHWGRCD DATA SEQUENCE VLVNNASSFY PTPLLRXXXX XXXXXXXXXE AMETATADLF GSNAIAPYFL DATA SEQUENCE IKAFAHRVAG TPAKHRGTNY SIINMVDAMT NQPLLGYTIY TMAKGALEGL DATA SEQUENCE TRSAALELAP LQIRVNGVGP GLSVLVDDMP PAVWEGHRSK VPLYQRDSSA DATA SEQUENCE AEVSDVVIFL CSSKAKYITG TCVKVDGGYS LTRA 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 5 T HA 0.000 nan 4.350 nan 0.000 0.228 5 T C 0.000 174.623 174.700 -0.128 0.000 1.109 5 T CA 0.000 62.051 62.100 -0.082 0.000 1.349 5 T CB 0.000 68.835 68.868 -0.054 0.000 0.612 6 V N 5.009 124.835 119.914 -0.147 0.000 2.461 6 V HA 0.490 4.610 4.120 0.001 0.000 0.275 6 V C -1.673 174.257 176.094 -0.273 0.000 1.047 6 V CA -1.202 60.962 62.300 -0.227 0.000 0.955 6 V CB 1.147 32.833 31.823 -0.229 0.000 0.988 6 V HN 0.749 nan 8.190 nan 0.000 0.471 7 P HA 0.294 nan 4.420 nan 0.000 0.274 7 P C -0.967 176.219 177.300 -0.190 0.000 1.237 7 P CA -0.185 62.731 63.100 -0.306 0.000 0.793 7 P CB 1.332 32.726 31.700 -0.511 0.000 0.977 8 V N 1.247 121.151 119.914 -0.017 0.000 2.540 8 V HA 0.633 4.754 4.120 0.001 0.000 0.302 8 V C 0.122 176.313 176.094 0.162 0.000 1.035 8 V CA -0.715 61.573 62.300 -0.019 0.000 0.873 8 V CB 1.495 33.272 31.823 -0.077 0.000 0.992 8 V HN 0.798 nan 8.190 nan 0.000 0.428 9 A N 4.700 127.578 122.820 0.098 0.000 2.331 9 A HA 0.858 5.179 4.320 0.001 0.000 0.320 9 A C -1.151 176.485 177.584 0.087 0.000 1.138 9 A CA -0.548 51.509 52.037 0.033 0.000 0.790 9 A CB 1.332 20.210 19.000 -0.204 0.000 1.206 9 A HN 0.833 nan 8.150 nan 0.000 0.470 10 L N 3.610 124.907 121.223 0.122 0.000 2.272 10 L HA 0.665 5.006 4.340 0.001 0.000 0.289 10 L C -1.022 175.897 176.870 0.082 0.000 1.032 10 L CA -0.115 54.808 54.840 0.139 0.000 0.810 10 L CB 1.408 43.576 42.059 0.182 0.000 1.205 10 L HN 0.369 nan 8.230 nan 0.000 0.422 11 V N 4.066 124.037 119.914 0.095 0.000 2.378 11 V HA 0.444 4.565 4.120 0.001 0.000 0.288 11 V C 0.322 176.493 176.094 0.127 0.000 1.016 11 V CA -0.412 61.934 62.300 0.075 0.000 0.840 11 V CB 1.521 33.381 31.823 0.061 0.000 0.994 11 V HN 0.881 nan 8.190 nan 0.000 0.431 12 T N 0.924 115.529 114.554 0.086 0.000 2.897 12 T HA 0.529 4.880 4.350 0.001 0.000 0.294 12 T C 0.997 175.828 174.700 0.220 0.000 1.004 12 T CA 0.363 62.528 62.100 0.109 0.000 1.106 12 T CB 1.326 70.121 68.868 -0.122 0.000 0.949 12 T HN 1.922 nan 8.240 nan 0.000 0.520 13 G N 1.360 110.436 108.800 0.460 0.000 2.338 13 G HA2 -0.021 3.939 3.960 0.001 0.000 0.296 13 G HA3 -0.021 3.939 3.960 0.001 0.000 0.296 13 G C 0.701 175.716 174.900 0.192 0.000 1.040 13 G CA -0.010 45.271 45.100 0.301 0.000 1.004 13 G HN 1.541 nan 8.290 nan 0.000 0.509 14 A N -0.877 122.058 122.820 0.192 0.000 2.251 14 A HA 0.674 4.994 4.320 0.001 0.000 0.209 14 A C 2.449 180.088 177.584 0.092 0.000 1.187 14 A CA 1.381 53.495 52.037 0.128 0.000 0.823 14 A CB -0.165 18.915 19.000 0.134 0.000 0.846 14 A HN 1.774 nan 8.150 nan 0.000 0.486 15 A N 0.653 123.530 122.820 0.095 0.000 1.898 15 A HA 0.064 4.384 4.320 0.001 0.000 0.216 15 A C 1.311 178.912 177.584 0.029 0.000 1.181 15 A CA 1.517 53.581 52.037 0.045 0.000 0.620 15 A CB -0.103 18.918 19.000 0.035 0.000 0.819 15 A HN 0.616 nan 8.150 nan 0.000 0.442 16 K N -3.359 117.068 120.400 0.044 0.000 2.318 16 K HA 0.645 4.966 4.320 0.001 0.000 0.265 16 K C 0.001 176.625 176.600 0.039 0.000 1.055 16 K CA -0.821 55.485 56.287 0.033 0.000 0.896 16 K CB 1.396 33.913 32.500 0.028 0.000 1.479 16 K HN 0.133 nan 8.250 nan 0.000 0.449 17 R N -0.771 119.748 120.500 0.032 0.000 3.853 17 R HA -0.288 4.052 4.340 0.001 0.000 0.440 17 R C 1.671 177.989 176.300 0.030 0.000 0.241 17 R CA 1.741 57.860 56.100 0.032 0.000 1.395 17 R CB -1.899 28.423 30.300 0.036 0.000 0.984 17 R HN 0.609 nan 8.270 nan 0.000 0.570 18 L N 0.085 121.325 121.223 0.029 0.000 2.056 18 L HA -0.073 4.267 4.340 0.001 0.000 0.207 18 L C 2.607 179.495 176.870 0.030 0.000 1.078 18 L CA 1.700 56.554 54.840 0.025 0.000 0.749 18 L CB -0.805 41.264 42.059 0.017 0.000 0.901 18 L HN 0.837 nan 8.230 nan 0.000 0.433 19 G N 0.164 108.989 108.800 0.041 0.000 2.440 19 G HA2 -0.311 3.649 3.960 0.001 0.000 0.218 19 G HA3 -0.311 3.649 3.960 0.001 0.000 0.218 19 G C 1.744 176.671 174.900 0.046 0.000 1.154 19 G CA 0.888 46.019 45.100 0.051 0.000 0.767 19 G HN 0.291 nan 8.290 nan 0.000 0.552 20 R N 0.165 120.689 120.500 0.041 0.000 2.073 20 R HA -0.060 4.280 4.340 0.001 0.000 0.234 20 R C 2.653 178.967 176.300 0.023 0.000 1.134 20 R CA 1.856 57.974 56.100 0.029 0.000 0.952 20 R CB -0.568 29.744 30.300 0.021 0.000 0.850 20 R HN 0.322 nan 8.270 nan 0.000 0.433 21 S N 0.019 115.733 115.700 0.023 0.000 2.382 21 S HA -0.067 4.403 4.470 0.001 0.000 0.228 21 S C 1.881 176.495 174.600 0.023 0.000 1.027 21 S CA 1.226 59.439 58.200 0.022 0.000 0.991 21 S CB -0.164 63.049 63.200 0.022 0.000 0.823 21 S HN 0.376 nan 8.310 nan 0.000 0.469 22 I N 1.392 121.974 120.570 0.019 0.000 2.202 22 I HA -0.136 4.034 4.170 0.001 0.000 0.242 22 I C 2.766 178.885 176.117 0.005 0.000 1.091 22 I CA 1.074 62.378 61.300 0.007 0.000 1.368 22 I CB -0.533 37.468 38.000 0.001 0.000 1.058 22 I HN 0.338 nan 8.210 nan 0.000 0.410 23 A N 0.526 123.357 122.820 0.020 0.000 1.883 23 A HA -0.261 4.060 4.320 0.001 0.000 0.217 23 A C 2.213 179.830 177.584 0.056 0.000 1.186 23 A CA 1.964 54.021 52.037 0.033 0.000 0.624 23 A CB -0.670 18.355 19.000 0.042 0.000 0.822 23 A HN 0.453 nan 8.150 nan 0.000 0.444 24 E N -0.876 119.349 120.200 0.041 0.000 2.077 24 E HA -0.098 4.252 4.350 0.001 0.000 0.193 24 E C 2.178 178.834 176.600 0.094 0.000 0.989 24 E CA 0.779 57.211 56.400 0.054 0.000 0.800 24 E CB -0.390 29.325 29.700 0.025 0.000 0.746 24 E HN 0.613 nan 8.360 nan 0.000 0.452 25 G N 1.103 109.940 108.800 0.062 0.000 2.418 25 G HA2 -0.241 3.719 3.960 0.001 0.000 0.217 25 G HA3 -0.241 3.719 3.960 0.001 0.000 0.217 25 G C 1.566 176.509 174.900 0.073 0.000 1.158 25 G CA 0.514 45.651 45.100 0.061 0.000 0.771 25 G HN 0.084 nan 8.290 nan 0.000 0.545 26 L N -0.615 120.632 121.223 0.039 0.000 2.056 26 L HA -0.064 4.276 4.340 0.001 0.000 0.207 26 L C 2.665 179.646 176.870 0.184 0.000 1.078 26 L CA 1.143 55.989 54.840 0.010 0.000 0.749 26 L CB -0.498 41.423 42.059 -0.231 0.000 0.901 26 L HN 0.302 nan 8.230 nan 0.000 0.433 27 H N 0.446 119.557 119.070 0.068 0.000 2.387 27 H HA -0.141 4.415 4.556 0.001 0.000 0.299 27 H C 2.041 177.409 175.328 0.066 0.000 1.090 27 H CA 1.519 57.610 56.048 0.071 0.000 1.332 27 H CB 0.382 30.168 29.762 0.040 0.000 1.386 27 H HN 0.331 nan 8.280 nan 0.000 0.516 28 A N 0.813 123.730 122.820 0.163 0.000 2.121 28 A HA -0.086 4.235 4.320 0.001 0.000 0.218 28 A C 1.989 179.599 177.584 0.042 0.000 1.154 28 A CA 1.120 53.216 52.037 0.098 0.000 0.679 28 A CB -0.053 19.008 19.000 0.102 0.000 0.795 28 A HN 0.384 nan 8.150 nan 0.000 0.458 29 E N -1.500 118.744 120.200 0.073 0.000 2.479 29 E HA 0.210 4.561 4.350 0.001 0.000 0.193 29 E C 1.193 177.770 176.600 -0.037 0.000 1.049 29 E CA 0.703 57.142 56.400 0.066 0.000 0.870 29 E CB 0.244 30.051 29.700 0.178 0.000 0.944 29 E HN 0.751 nan 8.360 nan 0.000 0.492 30 G N 0.718 109.458 108.800 -0.100 0.000 2.184 30 G HA2 -0.246 3.714 3.960 0.001 0.000 0.206 30 G HA3 -0.246 3.714 3.960 0.001 0.000 0.206 30 G C -0.106 174.618 174.900 -0.293 0.000 0.995 30 G CA -0.440 44.522 45.100 -0.230 0.000 0.651 30 G HN 0.195 nan 8.290 nan 0.000 0.511 31 Y N 1.621 121.787 120.300 -0.222 0.000 2.497 31 Y HA 0.469 5.020 4.550 0.001 0.000 0.334 31 Y C 1.153 176.872 175.900 -0.301 0.000 1.199 31 Y CA 0.559 58.522 58.100 -0.227 0.000 1.425 31 Y CB 0.892 39.269 38.460 -0.138 0.000 1.291 31 Y HN 0.451 nan 8.280 nan 0.000 0.562 32 A N 3.104 125.747 122.820 -0.295 0.000 2.388 32 A HA 0.597 4.918 4.320 0.001 0.000 0.257 32 A C -0.870 176.483 177.584 -0.384 0.000 1.095 32 A CA -0.510 51.198 52.037 -0.547 0.000 0.791 32 A CB 0.283 18.423 19.000 -1.433 0.000 1.029 32 A HN 0.528 nan 8.150 nan 0.000 0.489 33 V N 1.736 121.558 119.914 -0.153 0.000 2.531 33 V HA 0.292 4.412 4.120 0.001 0.000 0.301 33 V C -0.238 176.007 176.094 0.252 0.000 1.034 33 V CA -0.729 61.608 62.300 0.063 0.000 0.865 33 V CB 1.331 33.227 31.823 0.122 0.000 0.995 33 V HN 1.042 nan 8.190 nan 0.000 0.424 34 C N 7.383 126.859 119.300 0.293 0.000 2.281 34 C HA 0.588 5.049 4.460 0.001 0.000 0.336 34 C C 0.163 175.286 174.990 0.222 0.000 1.217 34 C CA -0.550 58.662 59.018 0.323 0.000 1.730 34 C CB -1.327 26.614 27.740 0.334 0.000 2.338 34 C HN 0.802 nan 8.230 nan 0.000 0.521 35 L N 8.072 129.417 121.223 0.204 0.000 2.282 35 L HA 0.330 4.670 4.340 0.001 0.000 0.287 35 L C 0.850 177.865 176.870 0.242 0.000 1.075 35 L CA -0.041 54.915 54.840 0.192 0.000 0.839 35 L CB -0.091 42.056 42.059 0.147 0.000 1.219 35 L HN 0.722 nan 8.230 nan 0.000 0.434 36 H N 4.777 123.939 119.070 0.154 0.000 2.582 36 H HA 0.280 4.836 4.556 0.001 0.000 0.345 36 H C -1.344 174.112 175.328 0.214 0.000 1.104 36 H CA -0.204 55.921 56.048 0.129 0.000 1.390 36 H CB 1.137 30.940 29.762 0.068 0.000 1.461 36 H HN 0.564 nan 8.280 nan 0.000 0.551 37 Y N 2.082 121.937 120.300 -0.742 0.000 2.588 37 Y HA 0.270 4.820 4.550 0.001 0.000 0.343 37 Y C 0.186 175.788 175.900 -0.496 0.000 1.065 37 Y CA -0.957 56.858 58.100 -0.476 0.000 1.038 37 Y CB 1.164 39.524 38.460 -0.165 0.000 1.297 37 Y HN 0.706 nan 8.280 nan 0.000 0.467 38 H N 1.015 119.996 119.070 -0.149 0.000 2.336 38 H HA 0.400 4.956 4.556 0.001 0.000 0.307 38 H C 0.882 176.276 175.328 0.109 0.000 1.056 38 H CA 0.176 56.182 56.048 -0.070 0.000 1.471 38 H CB 0.680 30.485 29.762 0.072 0.000 1.502 38 H HN 0.764 nan 8.280 nan 0.000 0.630 39 R N 0.162 120.667 120.500 0.009 0.000 2.307 39 R HA 0.205 4.545 4.340 0.001 0.000 0.200 39 R C 0.387 176.721 176.300 0.055 0.000 0.893 39 R CA 0.107 56.168 56.100 -0.064 0.000 1.042 39 R CB 0.805 31.005 30.300 -0.167 0.000 1.059 39 R HN 0.008 nan 8.270 nan 0.000 0.530 40 S N 1.583 117.349 115.700 0.109 0.000 3.812 40 S HA 0.237 4.707 4.470 0.001 0.000 0.195 40 S C 1.016 175.473 174.600 -0.239 0.000 1.460 40 S CA -0.256 57.934 58.200 -0.015 0.000 1.052 40 S CB 0.917 64.125 63.200 0.014 0.000 1.385 40 S HN 0.318 nan 8.310 nan 0.000 0.490 41 A N 2.308 124.931 122.820 -0.328 0.000 1.883 41 A HA -0.029 4.292 4.320 0.001 0.000 0.217 41 A C 2.344 179.665 177.584 -0.437 0.000 1.186 41 A CA 1.735 53.353 52.037 -0.697 0.000 0.624 41 A CB -1.033 17.787 19.000 -0.300 0.000 0.822 41 A HN 0.690 nan 8.150 nan 0.000 0.444 42 A N -0.179 122.504 122.820 -0.229 0.000 1.851 42 A HA -0.211 4.109 4.320 0.001 0.000 0.216 42 A C 1.893 179.388 177.584 -0.149 0.000 1.195 42 A CA 2.139 54.084 52.037 -0.153 0.000 0.622 42 A CB -0.711 18.232 19.000 -0.094 0.000 0.831 42 A HN 0.532 nan 8.150 nan 0.000 0.444 43 E N -0.028 120.092 120.200 -0.134 0.000 2.085 43 E HA -0.055 4.296 4.350 0.001 0.000 0.194 43 E C 2.256 178.788 176.600 -0.114 0.000 0.994 43 E CA 1.425 57.767 56.400 -0.097 0.000 0.801 43 E CB -0.465 29.198 29.700 -0.061 0.000 0.743 43 E HN 0.598 nan 8.360 nan 0.000 0.453 44 A N 1.372 124.079 122.820 -0.189 0.000 1.858 44 A HA -0.228 4.092 4.320 0.001 0.000 0.216 44 A C 1.889 179.380 177.584 -0.154 0.000 1.190 44 A CA 1.740 53.669 52.037 -0.181 0.000 0.617 44 A CB -0.600 18.195 19.000 -0.342 0.000 0.827 44 A HN 0.161 nan 8.150 nan 0.000 0.443 45 N N 0.433 119.007 118.700 -0.210 0.000 2.223 45 N HA -0.105 4.635 4.740 0.001 0.000 0.185 45 N C 1.841 177.303 175.510 -0.080 0.000 1.016 45 N CA 1.471 54.444 53.050 -0.129 0.000 0.863 45 N CB -0.542 37.863 38.487 -0.137 0.000 0.983 45 N HN 0.497 nan 8.380 nan 0.000 0.429 46 A N 1.080 123.850 122.820 -0.082 0.000 1.898 46 A HA -0.072 4.248 4.320 0.001 0.000 0.216 46 A C 2.229 179.784 177.584 -0.050 0.000 1.181 46 A CA 0.859 52.862 52.037 -0.057 0.000 0.620 46 A CB -0.651 18.317 19.000 -0.055 0.000 0.819 46 A HN 0.225 nan 8.150 nan 0.000 0.442 47 L N -0.225 120.966 121.223 -0.053 0.000 2.046 47 L HA -0.089 4.252 4.340 0.001 0.000 0.208 47 L C 2.534 179.373 176.870 -0.051 0.000 1.077 47 L CA 2.570 57.381 54.840 -0.048 0.000 0.747 47 L CB -0.836 41.201 42.059 -0.036 0.000 0.896 47 L HN 0.325 nan 8.230 nan 0.000 0.432 48 S N -0.837 114.843 115.700 -0.034 0.000 2.368 48 S HA -0.179 4.291 4.470 0.001 0.000 0.225 48 S C 2.156 176.748 174.600 -0.014 0.000 1.030 48 S CA 1.241 59.434 58.200 -0.012 0.000 0.999 48 S CB -0.472 62.731 63.200 0.005 0.000 0.844 48 S HN 0.683 nan 8.310 nan 0.000 0.459 49 A N 0.577 123.384 122.820 -0.021 0.000 1.883 49 A HA -0.094 4.227 4.320 0.001 0.000 0.217 49 A C 2.383 179.956 177.584 -0.019 0.000 1.186 49 A CA 2.380 54.409 52.037 -0.013 0.000 0.624 49 A CB -1.659 17.330 19.000 -0.018 0.000 0.822 49 A HN 0.580 nan 8.150 nan 0.000 0.444 50 T N 0.630 115.162 114.554 -0.038 0.000 2.684 50 T HA -0.129 4.222 4.350 0.001 0.000 0.267 50 T C 1.817 176.473 174.700 -0.073 0.000 1.036 50 T CA 1.640 63.712 62.100 -0.047 0.000 1.148 50 T CB -0.431 68.403 68.868 -0.057 0.000 0.863 50 T HN 0.379 nan 8.240 nan 0.000 0.436 51 L N 0.967 122.106 121.223 -0.140 0.000 2.056 51 L HA -0.055 4.285 4.340 0.001 0.000 0.207 51 L C 2.591 179.442 176.870 -0.031 0.000 1.078 51 L CA 0.930 55.594 54.840 -0.292 0.000 0.749 51 L CB -0.617 41.131 42.059 -0.517 0.000 0.901 51 L HN 0.218 nan 8.230 nan 0.000 0.433 52 N N 0.455 119.174 118.700 0.033 0.000 2.223 52 N HA -0.131 4.610 4.740 0.001 0.000 0.185 52 N C 1.869 177.426 175.510 0.079 0.000 1.016 52 N CA 1.413 54.521 53.050 0.096 0.000 0.863 52 N CB -0.088 38.451 38.487 0.087 0.000 0.983 52 N HN 0.319 nan 8.380 nan 0.000 0.429 53 A N 1.603 124.450 122.820 0.046 0.000 1.898 53 A HA -0.079 4.241 4.320 0.001 0.000 0.216 53 A C 2.279 179.897 177.584 0.056 0.000 1.181 53 A CA 0.967 53.029 52.037 0.041 0.000 0.620 53 A CB -0.332 18.681 19.000 0.021 0.000 0.819 53 A HN 0.205 nan 8.150 nan 0.000 0.442 54 R N -1.557 118.985 120.500 0.070 0.000 2.092 54 R HA 0.028 4.368 4.340 0.001 0.000 0.231 54 R C 0.851 177.224 176.300 0.123 0.000 1.119 54 R CA 1.231 57.393 56.100 0.102 0.000 0.970 54 R CB -0.007 30.384 30.300 0.152 0.000 0.864 54 R HN 0.364 nan 8.270 nan 0.000 0.440 55 R N 0.430 121.026 120.500 0.161 0.000 2.569 55 R HA 0.253 4.593 4.340 0.001 0.000 0.293 55 R C -2.833 173.557 176.300 0.151 0.000 1.186 55 R CA -1.946 54.236 56.100 0.137 0.000 0.956 55 R CB 1.758 32.130 30.300 0.120 0.000 1.196 55 R HN -0.154 nan 8.270 nan 0.000 0.444 56 P HA 0.000 nan 4.420 nan 0.000 0.266 56 P C -0.621 176.786 177.300 0.179 0.000 1.195 56 P CA 0.352 63.528 63.100 0.127 0.000 0.768 56 P CB 0.486 32.242 31.700 0.094 0.000 0.838 57 N N 1.301 120.136 118.700 0.225 0.000 2.740 57 N HA -0.181 4.560 4.740 0.001 0.000 0.248 57 N C 0.039 175.853 175.510 0.506 0.000 1.062 57 N CA 1.189 54.456 53.050 0.362 0.000 0.704 57 N CB -1.527 37.170 38.487 0.349 0.000 0.968 57 N HN 0.349 nan 8.380 nan 0.000 0.547 58 S N -2.290 113.647 115.700 0.394 0.000 2.629 58 S HA 0.690 5.160 4.470 0.001 0.000 0.236 58 S C 0.287 175.111 174.600 0.372 0.000 1.010 58 S CA 0.224 58.613 58.200 0.315 0.000 0.981 58 S CB 0.879 64.248 63.200 0.281 0.000 0.919 58 S HN 0.797 nan 8.310 nan 0.000 0.514 59 A N 1.413 124.509 122.820 0.460 0.000 2.547 59 A HA 0.783 5.104 4.320 0.001 0.000 0.297 59 A C -0.849 176.893 177.584 0.263 0.000 1.056 59 A CA -0.983 51.274 52.037 0.367 0.000 0.688 59 A CB 1.013 20.112 19.000 0.166 0.000 1.282 59 A HN 0.876 nan 8.150 nan 0.000 0.400 60 I N -1.089 119.613 120.570 0.220 0.000 3.074 60 I HA 0.944 5.114 4.170 0.001 0.000 0.310 60 I C -0.301 175.862 176.117 0.077 0.000 1.153 60 I CA -0.767 60.529 61.300 -0.007 0.000 0.993 60 I CB 2.576 40.374 38.000 -0.336 0.000 1.237 60 I HN 0.660 nan 8.210 nan 0.000 0.443 61 T N 0.829 115.424 114.554 0.068 0.000 2.841 61 T HA 0.821 5.171 4.350 0.001 0.000 0.283 61 T C -0.750 174.059 174.700 0.182 0.000 1.000 61 T CA -0.658 61.547 62.100 0.175 0.000 0.977 61 T CB 1.711 70.698 68.868 0.199 0.000 0.979 61 T HN 0.569 nan 8.240 nan 0.000 0.446 62 V N 2.748 122.760 119.914 0.164 0.000 2.709 62 V HA 0.566 4.686 4.120 0.001 0.000 0.308 62 V C -0.583 175.305 176.094 -0.343 0.000 1.062 62 V CA -0.917 61.389 62.300 0.010 0.000 0.901 62 V CB 1.924 33.779 31.823 0.053 0.000 1.003 62 V HN 0.969 nan 8.190 nan 0.000 0.425 63 Q N 2.454 121.962 119.800 -0.486 0.000 2.256 63 Q HA 0.812 5.152 4.340 0.001 0.000 0.257 63 Q C -0.821 174.998 176.000 -0.301 0.000 0.936 63 Q CA -0.372 54.920 55.803 -0.852 0.000 0.903 63 Q CB 1.891 30.230 28.738 -0.666 0.000 1.263 63 Q HN 1.044 nan 8.270 nan 0.000 0.440 64 A N 3.534 126.241 122.820 -0.188 0.000 2.532 64 A HA 0.298 4.618 4.320 0.001 0.000 0.296 64 A C -1.538 176.121 177.584 0.125 0.000 1.058 64 A CA -0.762 51.326 52.037 0.085 0.000 0.729 64 A CB 1.299 20.406 19.000 0.178 0.000 1.285 64 A HN 0.667 nan 8.150 nan 0.000 0.396 65 D N 2.203 122.595 120.400 -0.014 0.000 2.325 65 D HA 0.378 5.018 4.640 0.001 0.000 0.251 65 D C 0.420 176.638 176.300 -0.136 0.000 1.196 65 D CA -0.027 53.787 54.000 -0.311 0.000 0.866 65 D CB 0.693 41.407 40.800 -0.144 0.000 1.101 65 D HN 0.406 nan 8.370 nan 0.000 0.476 66 L N 2.506 123.641 121.223 -0.146 0.000 2.628 66 L HA 0.113 4.453 4.340 0.001 0.000 0.229 66 L C 1.161 178.038 176.870 0.010 0.000 1.137 66 L CA -0.230 54.588 54.840 -0.037 0.000 0.909 66 L CB -0.028 42.001 42.059 -0.051 0.000 1.137 66 L HN 0.263 nan 8.230 nan 0.000 0.470 67 S N 0.607 116.299 115.700 -0.013 0.000 2.572 67 S HA -0.010 4.460 4.470 0.001 0.000 0.279 67 S C 0.707 175.360 174.600 0.089 0.000 1.341 67 S CA -0.421 57.811 58.200 0.053 0.000 1.043 67 S CB 0.532 63.764 63.200 0.054 0.000 0.887 67 S HN 0.309 nan 8.310 nan 0.000 0.516 68 N N 2.978 121.749 118.700 0.119 0.000 3.193 68 N HA 0.166 4.906 4.740 0.001 0.000 0.312 68 N C -0.595 174.981 175.510 0.109 0.000 1.261 68 N CA -0.157 52.975 53.050 0.137 0.000 1.208 68 N CB -0.810 37.760 38.487 0.139 0.000 1.471 68 N HN 0.492 nan 8.380 nan 0.000 0.548 69 V N -1.880 118.091 119.914 0.094 0.000 3.078 69 V HA 0.887 5.007 4.120 0.001 0.000 0.311 69 V C 0.124 176.256 176.094 0.063 0.000 1.138 69 V CA -1.589 60.756 62.300 0.074 0.000 1.007 69 V CB 1.132 32.996 31.823 0.069 0.000 1.045 69 V HN 0.213 nan 8.190 nan 0.000 0.432 70 A N 2.165 125.016 122.820 0.052 0.000 2.388 70 A HA 0.757 5.078 4.320 0.001 0.000 0.257 70 A C 0.575 178.182 177.584 0.037 0.000 1.095 70 A CA 0.408 52.468 52.037 0.039 0.000 0.791 70 A CB 0.119 19.138 19.000 0.032 0.000 1.029 70 A HN 1.634 nan 8.150 nan 0.000 0.489 71 T N -0.824 113.748 114.554 0.030 0.000 2.940 71 T HA 0.745 5.096 4.350 0.001 0.000 0.288 71 T C 0.126 174.840 174.700 0.023 0.000 1.045 71 T CA -0.154 61.965 62.100 0.031 0.000 1.018 71 T CB 1.399 70.287 68.868 0.033 0.000 1.151 71 T HN 1.482 nan 8.240 nan 0.000 0.529 72 A N 2.394 125.229 122.820 0.025 0.000 2.440 72 A HA 0.605 4.926 4.320 0.001 0.000 0.251 72 A C -1.418 176.174 177.584 0.014 0.000 1.089 72 A CA -1.094 50.954 52.037 0.019 0.000 0.779 72 A CB -0.935 18.078 19.000 0.020 0.000 1.022 72 A HN 0.828 nan 8.150 nan 0.000 0.492 82 P HA 0.474 nan 4.420 nan 0.000 0.274 82 P C -0.627 176.678 177.300 0.007 0.000 1.231 82 P CA -0.329 62.777 63.100 0.011 0.000 0.790 82 P CB 0.777 32.486 31.700 0.015 0.000 0.951 83 V N 2.064 121.981 119.914 0.005 0.000 2.383 83 V HA 0.263 4.384 4.120 0.001 0.000 0.275 83 V C 0.972 177.067 176.094 0.001 0.000 1.036 83 V CA -0.414 61.884 62.300 -0.004 0.000 0.889 83 V CB 0.642 32.458 31.823 -0.013 0.000 0.985 83 V HN 0.771 nan 8.190 nan 0.000 0.459 84 T N 2.387 116.939 114.554 -0.003 0.000 2.849 84 T HA 0.296 4.646 4.350 0.001 0.000 0.284 84 T C 1.049 175.744 174.700 -0.009 0.000 1.004 84 T CA -0.410 61.695 62.100 0.008 0.000 1.021 84 T CB 1.081 69.959 68.868 0.017 0.000 1.013 84 T HN 0.381 nan 8.240 nan 0.000 0.527 85 L N 1.144 122.387 121.223 0.034 0.000 2.042 85 L HA 0.062 4.402 4.340 0.001 0.000 0.210 85 L C 2.096 178.950 176.870 -0.027 0.000 1.076 85 L CA 1.783 56.663 54.840 0.067 0.000 0.749 85 L CB -1.439 40.749 42.059 0.214 0.000 0.893 85 L HN 0.809 nan 8.230 nan 0.000 0.432 86 F N 0.384 120.070 119.950 -0.440 0.000 2.065 86 F HA -0.259 4.269 4.527 0.001 0.000 0.298 86 F C 2.276 177.868 175.800 -0.346 0.000 1.112 86 F CA 2.414 59.931 58.000 -0.805 0.000 1.212 86 F CB -1.123 37.124 39.000 -1.254 0.000 0.975 86 F HN 0.130 nan 8.300 nan 0.000 0.476 87 T N 1.313 115.556 114.554 -0.518 0.000 2.665 87 T HA -0.235 4.115 4.350 0.001 0.000 0.268 87 T C 2.062 176.558 174.700 -0.341 0.000 1.035 87 T CA 1.960 63.774 62.100 -0.476 0.000 1.151 87 T CB -0.391 68.358 68.868 -0.198 0.000 0.862 87 T HN 0.301 nan 8.240 nan 0.000 0.438 88 R N 0.064 120.445 120.500 -0.198 0.000 2.105 88 R HA -0.068 4.273 4.340 0.001 0.000 0.239 88 R C 2.773 179.003 176.300 -0.117 0.000 1.135 88 R CA 1.383 57.415 56.100 -0.114 0.000 0.967 88 R CB -0.847 29.425 30.300 -0.046 0.000 0.861 88 R HN 0.406 nan 8.270 nan 0.000 0.442 89 C N -0.044 119.169 119.300 -0.146 0.000 2.446 89 C HA -0.009 4.451 4.460 0.001 0.000 0.277 89 C C 2.945 177.843 174.990 -0.154 0.000 1.275 89 C CA 0.662 59.624 59.018 -0.094 0.000 1.727 89 C CB -0.883 26.875 27.740 0.029 0.000 2.010 89 C HN 0.582 nan 8.230 nan 0.000 0.486 90 A N 0.491 123.096 122.820 -0.358 0.000 1.933 90 A HA -0.169 4.152 4.320 0.001 0.000 0.218 90 A C 2.036 179.518 177.584 -0.170 0.000 1.175 90 A CA 1.625 53.458 52.037 -0.341 0.000 0.628 90 A CB -0.394 18.234 19.000 -0.620 0.000 0.814 90 A HN 0.562 nan 8.150 nan 0.000 0.444 91 E N -0.034 120.074 120.200 -0.152 0.000 2.208 91 E HA -0.052 4.299 4.350 0.001 0.000 0.193 91 E C 1.993 178.591 176.600 -0.003 0.000 0.988 91 E CA 0.448 56.807 56.400 -0.069 0.000 0.828 91 E CB -0.366 29.292 29.700 -0.069 0.000 0.763 91 E HN 0.684 nan 8.360 nan 0.000 0.478 92 L N 0.153 121.378 121.223 0.004 0.000 2.017 92 L HA -0.164 4.176 4.340 0.001 0.000 0.208 92 L C 2.413 179.349 176.870 0.111 0.000 1.073 92 L CA 0.909 55.785 54.840 0.060 0.000 0.745 92 L CB -0.425 41.662 42.059 0.047 0.000 0.894 92 L HN 0.015 nan 8.230 nan 0.000 0.432 93 V N -0.098 119.883 119.914 0.113 0.000 2.358 93 V HA -0.245 3.876 4.120 0.001 0.000 0.246 93 V C 2.746 178.999 176.094 0.264 0.000 1.047 93 V CA 1.628 64.052 62.300 0.208 0.000 1.035 93 V CB -0.915 31.027 31.823 0.197 0.000 0.658 93 V HN 0.470 nan 8.190 nan 0.000 0.452 94 A N 0.313 123.221 122.820 0.147 0.000 1.948 94 A HA -0.199 4.121 4.320 0.001 0.000 0.220 94 A C 2.433 180.125 177.584 0.180 0.000 1.177 94 A CA 2.251 54.375 52.037 0.145 0.000 0.636 94 A CB -0.826 18.194 19.000 0.032 0.000 0.815 94 A HN 0.601 nan 8.150 nan 0.000 0.449 95 A N -1.130 121.769 122.820 0.132 0.000 1.978 95 A HA -0.184 4.137 4.320 0.001 0.000 0.220 95 A C 2.286 179.953 177.584 0.137 0.000 1.170 95 A CA 1.735 53.834 52.037 0.104 0.000 0.636 95 A CB -1.226 17.817 19.000 0.072 0.000 0.810 95 A HN 0.625 nan 8.150 nan 0.000 0.448 96 C N -2.384 117.040 119.300 0.207 0.000 2.446 96 C HA -0.058 4.403 4.460 0.001 0.000 0.277 96 C C 2.472 177.566 174.990 0.172 0.000 1.275 96 C CA 0.877 60.044 59.018 0.248 0.000 1.727 96 C CB -1.612 26.251 27.740 0.205 0.000 2.010 96 C HN 0.715 nan 8.230 nan 0.000 0.486 97 Y N 1.219 121.613 120.300 0.156 0.000 2.200 97 Y HA -0.172 4.379 4.550 0.001 0.000 0.290 97 Y C 2.821 178.775 175.900 0.089 0.000 1.137 97 Y CA 1.979 60.151 58.100 0.120 0.000 1.163 97 Y CB -1.032 37.468 38.460 0.067 0.000 0.988 97 Y HN 0.257 nan 8.280 nan 0.000 0.518 98 T N -1.595 113.081 114.554 0.203 0.000 2.720 98 T HA -0.266 4.085 4.350 0.001 0.000 0.268 98 T C 1.534 176.244 174.700 0.018 0.000 1.037 98 T CA 2.119 64.275 62.100 0.094 0.000 1.144 98 T CB -0.445 68.461 68.868 0.064 0.000 0.864 98 T HN 0.460 nan 8.240 nan 0.000 0.444 99 H N -1.490 117.510 119.070 -0.117 0.000 2.415 99 H HA 0.061 4.618 4.556 0.001 0.000 0.297 99 H C 1.227 176.351 175.328 -0.340 0.000 1.048 99 H CA 1.120 56.952 56.048 -0.360 0.000 1.365 99 H CB 0.241 29.559 29.762 -0.740 0.000 1.421 99 H HN 0.317 nan 8.280 nan 0.000 0.533 100 W N -1.038 120.328 121.300 0.111 0.000 2.534 100 W HA 0.369 5.029 4.660 0.001 0.000 0.339 100 W C 1.043 177.552 176.519 -0.016 0.000 0.961 100 W CA 0.725 58.097 57.345 0.046 0.000 1.545 100 W CB 0.404 29.909 29.460 0.074 0.000 1.104 100 W HN 0.429 nan 8.180 nan 0.000 0.538 101 G N 2.423 111.327 108.800 0.174 0.000 2.162 101 G HA2 -0.296 3.664 3.960 0.001 0.000 0.260 101 G HA3 -0.296 3.664 3.960 0.001 0.000 0.260 101 G C 0.254 175.154 174.900 -0.001 0.000 0.976 101 G CA 0.705 45.886 45.100 0.135 0.000 0.655 101 G HN 0.338 nan 8.290 nan 0.000 0.533 102 R N -2.353 117.968 120.500 -0.298 0.000 2.712 102 R HA 0.676 5.017 4.340 0.001 0.000 0.272 102 R C -1.510 174.365 176.300 -0.708 0.000 1.032 102 R CA -0.458 55.289 56.100 -0.587 0.000 0.874 102 R CB 0.941 31.149 30.300 -0.152 0.000 1.256 102 R HN 0.721 nan 8.270 nan 0.000 0.468 103 C N 1.757 120.717 119.300 -0.567 0.000 2.679 103 C HA 0.396 4.857 4.460 0.001 0.000 0.354 103 C C -0.071 175.019 174.990 0.166 0.000 1.067 103 C CA -0.394 58.547 59.018 -0.128 0.000 1.317 103 C CB 0.771 28.477 27.740 -0.058 0.000 1.843 103 C HN 0.959 nan 8.230 nan 0.000 0.459 104 D N 2.227 122.798 120.400 0.284 0.000 2.324 104 D HA 0.125 4.766 4.640 0.001 0.000 0.212 104 D C 0.258 176.917 176.300 0.598 0.000 0.984 104 D CA 0.944 55.181 54.000 0.394 0.000 0.885 104 D CB 0.912 41.800 40.800 0.146 0.000 0.996 104 D HN 0.381 nan 8.370 nan 0.000 0.505 105 V N 1.780 121.953 119.914 0.431 0.000 2.656 105 V HA 0.332 4.453 4.120 0.001 0.000 0.307 105 V C -1.007 175.159 176.094 0.119 0.000 1.051 105 V CA -0.886 61.523 62.300 0.182 0.000 0.893 105 V CB 2.803 34.582 31.823 -0.073 0.000 0.999 105 V HN -0.029 nan 8.190 nan 0.000 0.426 106 L N 6.232 127.376 121.223 -0.132 0.000 2.349 106 L HA 0.764 5.104 4.340 0.001 0.000 0.278 106 L C -0.883 175.902 176.870 -0.142 0.000 0.996 106 L CA -0.120 54.633 54.840 -0.144 0.000 0.825 106 L CB 1.933 43.791 42.059 -0.335 0.000 1.243 106 L HN 0.409 nan 8.230 nan 0.000 0.412 107 V N 5.187 125.056 119.914 -0.074 0.000 2.313 107 V HA 0.430 4.551 4.120 0.001 0.000 0.278 107 V C -0.129 175.941 176.094 -0.040 0.000 1.017 107 V CA -0.694 61.568 62.300 -0.063 0.000 0.823 107 V CB 1.103 32.897 31.823 -0.049 0.000 1.010 107 V HN 0.717 nan 8.190 nan 0.000 0.443 108 N N 4.020 122.689 118.700 -0.051 0.000 2.508 108 N HA 0.090 4.830 4.740 0.001 0.000 0.253 108 N C 0.707 176.207 175.510 -0.016 0.000 1.145 108 N CA 0.183 53.211 53.050 -0.037 0.000 0.973 108 N CB 0.800 39.261 38.487 -0.043 0.000 1.305 108 N HN 0.763 nan 8.380 nan 0.000 0.506 109 N N 1.335 120.038 118.700 0.004 0.000 2.516 109 N HA 0.071 4.811 4.740 0.001 0.000 0.197 109 N C 0.142 175.683 175.510 0.051 0.000 1.064 109 N CA -0.163 52.903 53.050 0.026 0.000 0.866 109 N CB 0.255 38.764 38.487 0.037 0.000 1.255 109 N HN 0.383 nan 8.380 nan 0.000 0.447 110 A N 0.315 123.175 122.820 0.066 0.000 2.567 110 A HA 0.388 4.708 4.320 0.001 0.000 0.240 110 A C 0.005 177.643 177.584 0.090 0.000 1.053 110 A CA 0.561 52.661 52.037 0.105 0.000 0.755 110 A CB -0.207 18.861 19.000 0.114 0.000 0.978 110 A HN 0.292 nan 8.150 nan 0.000 0.507 111 S N 1.363 117.138 115.700 0.126 0.000 2.590 111 S HA 0.507 4.977 4.470 0.001 0.000 0.286 111 S C -0.373 174.342 174.600 0.192 0.000 1.147 111 S CA -0.053 58.231 58.200 0.141 0.000 0.963 111 S CB 0.547 63.831 63.200 0.140 0.000 1.124 111 S HN 1.760 nan 8.310 nan 0.000 0.458 112 S N 3.345 119.161 115.700 0.194 0.000 2.610 112 S HA 0.840 5.311 4.470 0.001 0.000 0.273 112 S C -0.700 174.034 174.600 0.224 0.000 1.274 112 S CA -0.565 57.771 58.200 0.226 0.000 1.023 112 S CB 1.046 64.383 63.200 0.230 0.000 0.962 112 S HN 1.112 nan 8.310 nan 0.000 0.523 113 F N 2.748 122.690 119.950 -0.014 0.000 2.991 113 F HA 0.531 5.059 4.527 0.001 0.000 0.355 113 F C -1.840 174.004 175.800 0.073 0.000 1.262 113 F CA -0.685 57.244 58.000 -0.118 0.000 1.127 113 F CB 0.593 39.491 39.000 -0.170 0.000 1.447 113 F HN 0.826 nan 8.300 nan 0.000 0.584 114 Y N 3.079 123.177 120.300 -0.337 0.000 2.677 114 Y HA 0.751 5.302 4.550 0.001 0.000 0.334 114 Y C -3.269 172.156 175.900 -0.792 0.000 1.196 114 Y CA -3.230 54.592 58.100 -0.462 0.000 1.059 114 Y CB 0.396 38.727 38.460 -0.214 0.000 1.315 114 Y HN 0.228 nan 8.280 nan 0.000 0.455 115 P HA 0.171 nan 4.420 nan 0.000 0.268 115 P C -0.335 176.771 177.300 -0.324 0.000 1.204 115 P CA 0.130 62.690 63.100 -0.900 0.000 0.768 115 P CB 0.591 31.947 31.700 -0.574 0.000 0.842 116 T N 0.426 114.814 114.554 -0.277 0.000 3.317 116 T HA 0.447 4.797 4.350 0.001 0.000 0.361 116 T C -2.734 171.921 174.700 -0.074 0.000 1.499 116 T CA -2.388 59.656 62.100 -0.094 0.000 1.529 116 T CB -0.079 68.765 68.868 -0.040 0.000 0.997 116 T HN 0.064 nan 8.240 nan 0.000 0.624 117 P HA 0.311 nan 4.420 nan 0.000 0.271 117 P C 0.762 178.054 177.300 -0.014 0.000 1.218 117 P CA -0.646 62.428 63.100 -0.044 0.000 0.780 117 P CB 0.968 32.642 31.700 -0.042 0.000 0.901 118 L N 1.008 122.231 121.223 -0.001 0.000 2.270 118 L HA 0.084 4.424 4.340 0.001 0.000 0.210 118 L C 0.749 177.622 176.870 0.006 0.000 1.104 118 L CA 0.803 55.648 54.840 0.008 0.000 0.804 118 L CB -0.233 41.834 42.059 0.014 0.000 0.937 118 L HN 0.283 nan 8.230 nan 0.000 0.450 119 L N -0.186 121.039 121.223 0.003 0.000 2.346 119 L HA 0.386 4.727 4.340 0.001 0.000 0.276 119 L C 0.117 176.986 176.870 -0.001 0.000 1.006 119 L CA -0.963 53.879 54.840 0.003 0.000 0.817 119 L CB 1.785 43.848 42.059 0.006 0.000 1.272 119 L HN 0.087 nan 8.230 nan 0.000 0.421 135 A N 1.976 124.805 122.820 0.016 0.000 1.877 135 A HA -0.104 4.216 4.320 0.001 0.000 0.216 135 A C 2.308 179.918 177.584 0.042 0.000 1.186 135 A CA 2.043 54.089 52.037 0.015 0.000 0.620 135 A CB -0.668 18.334 19.000 0.002 0.000 0.822 135 A HN 0.529 nan 8.150 nan 0.000 0.443 136 M N -3.385 116.244 119.600 0.047 0.000 2.428 136 M HA 0.452 4.932 4.480 0.001 0.000 0.239 136 M C 1.060 177.409 176.300 0.082 0.000 1.121 136 M CA 1.534 56.868 55.300 0.057 0.000 1.019 136 M CB 0.612 33.236 32.600 0.040 0.000 1.485 136 M HN 0.322 nan 8.290 nan 0.000 0.484 137 E N 0.420 120.671 120.200 0.084 0.000 3.777 137 E HA -0.009 4.341 4.350 0.001 0.000 0.247 137 E C 1.530 178.178 176.600 0.081 0.000 1.256 137 E CA 1.276 57.718 56.400 0.070 0.000 1.786 137 E CB -0.131 29.598 29.700 0.048 0.000 1.722 137 E HN 0.397 nan 8.360 nan 0.000 0.810 138 T N 0.467 115.070 114.554 0.082 0.000 2.575 138 T HA -0.416 3.934 4.350 0.001 0.000 0.228 138 T C 1.807 176.601 174.700 0.157 0.000 1.332 138 T CA 3.350 65.513 62.100 0.105 0.000 1.074 138 T CB -1.478 67.440 68.868 0.083 0.000 0.806 138 T HN 0.356 nan 8.240 nan 0.000 0.475 139 A N 1.252 124.179 122.820 0.177 0.000 1.883 139 A HA -0.023 4.298 4.320 0.001 0.000 0.217 139 A C 2.819 180.522 177.584 0.198 0.000 1.186 139 A CA 2.835 55.037 52.037 0.275 0.000 0.624 139 A CB -1.544 17.627 19.000 0.286 0.000 0.822 139 A HN 0.749 nan 8.150 nan 0.000 0.444 140 T N 0.308 114.962 114.554 0.167 0.000 2.684 140 T HA -0.056 4.295 4.350 0.001 0.000 0.267 140 T C 2.204 177.037 174.700 0.223 0.000 1.036 140 T CA 1.813 64.032 62.100 0.199 0.000 1.148 140 T CB -0.471 68.487 68.868 0.149 0.000 0.863 140 T HN 0.607 nan 8.240 nan 0.000 0.436 141 A N 1.249 124.168 122.820 0.164 0.000 1.929 141 A HA -0.085 4.236 4.320 0.001 0.000 0.216 141 A C 2.114 179.793 177.584 0.159 0.000 1.176 141 A CA 1.827 53.955 52.037 0.152 0.000 0.628 141 A CB -0.637 18.431 19.000 0.114 0.000 0.816 141 A HN 0.484 nan 8.150 nan 0.000 0.444 142 D N -0.049 120.450 120.400 0.165 0.000 2.084 142 D HA -0.089 4.552 4.640 0.001 0.000 0.196 142 D C 1.858 178.232 176.300 0.123 0.000 0.985 142 D CA 1.258 55.358 54.000 0.166 0.000 0.826 142 D CB -0.213 40.739 40.800 0.254 0.000 0.978 142 D HN 0.379 nan 8.370 nan 0.000 0.456 143 L N -0.878 120.389 121.223 0.073 0.000 2.044 143 L HA -0.068 4.273 4.340 0.001 0.000 0.205 143 L C 2.331 179.164 176.870 -0.063 0.000 1.075 143 L CA 0.647 55.457 54.840 -0.050 0.000 0.747 143 L CB -0.384 41.570 42.059 -0.176 0.000 0.903 143 L HN 0.041 nan 8.230 nan 0.000 0.435 144 F N 0.224 120.177 119.950 0.006 0.000 2.259 144 F HA -0.045 4.482 4.527 0.001 0.000 0.298 144 F C 2.363 178.160 175.800 -0.005 0.000 1.088 144 F CA 1.222 59.215 58.000 -0.012 0.000 1.358 144 F CB -0.829 38.161 39.000 -0.018 0.000 1.040 144 F HN -0.018 nan 8.300 nan 0.000 0.505 145 G N -0.525 108.398 108.800 0.205 0.000 2.453 145 G HA2 -0.281 3.679 3.960 0.001 0.000 0.215 145 G HA3 -0.281 3.679 3.960 0.001 0.000 0.215 145 G C 1.827 176.783 174.900 0.093 0.000 1.201 145 G CA 1.232 46.418 45.100 0.143 0.000 0.784 145 G HN 0.427 nan 8.290 nan 0.000 0.545 146 S N 0.738 116.481 115.700 0.071 0.000 2.368 146 S HA -0.080 4.390 4.470 0.001 0.000 0.224 146 S C 2.017 176.634 174.600 0.028 0.000 1.029 146 S CA 1.344 59.573 58.200 0.049 0.000 0.988 146 S CB -0.370 62.873 63.200 0.071 0.000 0.838 146 S HN 0.349 nan 8.310 nan 0.000 0.462 147 N N 1.422 120.124 118.700 0.004 0.000 2.416 147 N HA 0.266 5.006 4.740 0.001 0.000 0.177 147 N C 1.361 176.842 175.510 -0.048 0.000 1.036 147 N CA 1.138 54.160 53.050 -0.048 0.000 0.901 147 N CB 0.173 38.575 38.487 -0.142 0.000 0.976 147 N HN 0.647 nan 8.380 nan 0.000 0.444 148 A N 0.049 122.871 122.820 0.004 0.000 1.786 148 A HA 0.213 4.534 4.320 0.001 0.000 0.208 148 A C 1.676 179.279 177.584 0.031 0.000 1.787 148 A CA -0.164 51.893 52.037 0.034 0.000 1.125 148 A CB -0.007 19.061 19.000 0.114 0.000 1.082 148 A HN -0.049 nan 8.150 nan 0.000 0.534 149 I N 1.324 121.918 120.570 0.041 0.000 2.202 149 I HA -0.163 4.007 4.170 0.001 0.000 0.242 149 I C 2.900 178.974 176.117 -0.071 0.000 1.091 149 I CA 1.862 63.112 61.300 -0.083 0.000 1.368 149 I CB -1.698 36.282 38.000 -0.032 0.000 1.058 149 I HN 0.362 nan 8.210 nan 0.000 0.410 150 A N 1.727 124.591 122.820 0.074 0.000 1.877 150 A HA -0.115 4.206 4.320 0.001 0.000 0.216 150 A C 0.265 177.902 177.584 0.088 0.000 1.186 150 A CA 1.655 53.776 52.037 0.140 0.000 0.620 150 A CB -2.033 17.020 19.000 0.088 0.000 0.822 150 A HN 0.277 nan 8.150 nan 0.000 0.443 151 P HA -0.223 nan 4.420 nan 0.000 0.216 151 P C 1.492 178.812 177.300 0.033 0.000 1.153 151 P CA 1.525 64.637 63.100 0.019 0.000 0.858 151 P CB -0.220 31.483 31.700 0.005 0.000 0.789 152 Y N -0.472 119.764 120.300 -0.107 0.000 2.097 152 Y HA -0.254 4.297 4.550 0.001 0.000 0.282 152 Y C 2.043 177.929 175.900 -0.023 0.000 1.152 152 Y CA 1.665 59.679 58.100 -0.143 0.000 1.136 152 Y CB -1.175 37.097 38.460 -0.313 0.000 0.975 152 Y HN -0.192 nan 8.280 nan 0.000 0.498 153 F N 0.059 120.005 119.950 -0.006 0.000 2.171 153 F HA -0.202 4.325 4.527 0.001 0.000 0.300 153 F C 2.310 178.090 175.800 -0.033 0.000 1.090 153 F CA 1.251 59.249 58.000 -0.003 0.000 1.293 153 F CB -1.232 37.917 39.000 0.248 0.000 1.013 153 F HN 0.102 nan 8.300 nan 0.000 0.486 154 L N -0.563 120.755 121.223 0.158 0.000 2.046 154 L HA -0.238 4.103 4.340 0.001 0.000 0.208 154 L C 2.452 179.372 176.870 0.083 0.000 1.077 154 L CA 1.233 56.128 54.840 0.092 0.000 0.747 154 L CB -0.632 41.457 42.059 0.049 0.000 0.896 154 L HN 0.095 nan 8.230 nan 0.000 0.432 155 I N -0.307 120.267 120.570 0.006 0.000 2.179 155 I HA -0.328 3.843 4.170 0.001 0.000 0.242 155 I C 2.692 178.840 176.117 0.052 0.000 1.088 155 I CA 1.322 62.620 61.300 -0.002 0.000 1.357 155 I CB -0.306 37.657 38.000 -0.061 0.000 1.051 155 I HN 0.253 nan 8.210 nan 0.000 0.409 156 K N 1.250 121.601 120.400 -0.082 0.000 2.020 156 K HA -0.260 4.060 4.320 0.001 0.000 0.212 156 K C 2.198 178.819 176.600 0.035 0.000 1.050 156 K CA 1.959 58.209 56.287 -0.061 0.000 0.929 156 K CB -0.203 32.161 32.500 -0.227 0.000 0.714 156 K HN 0.308 nan 8.250 nan 0.000 0.443 157 A N 0.583 123.427 122.820 0.040 0.000 1.883 157 A HA -0.191 4.129 4.320 0.001 0.000 0.217 157 A C 2.053 179.712 177.584 0.125 0.000 1.186 157 A CA 1.605 53.660 52.037 0.030 0.000 0.624 157 A CB -0.913 18.082 19.000 -0.007 0.000 0.822 157 A HN 0.543 nan 8.150 nan 0.000 0.444 158 F N 0.957 120.932 119.950 0.042 0.000 2.095 158 F HA -0.135 4.392 4.527 0.001 0.000 0.298 158 F C 2.504 178.325 175.800 0.035 0.000 1.104 158 F CA 1.439 59.483 58.000 0.073 0.000 1.232 158 F CB -0.389 38.647 39.000 0.061 0.000 0.987 158 F HN 0.249 nan 8.300 nan 0.000 0.475 159 A N -0.599 122.403 122.820 0.302 0.000 1.898 159 A HA -0.180 4.141 4.320 0.001 0.000 0.216 159 A C 2.179 179.802 177.584 0.065 0.000 1.181 159 A CA 1.663 53.800 52.037 0.166 0.000 0.620 159 A CB -1.380 17.731 19.000 0.184 0.000 0.819 159 A HN 0.626 nan 8.150 nan 0.000 0.442 160 H N -0.726 118.324 119.070 -0.034 0.000 2.352 160 H HA -0.112 4.444 4.556 0.001 0.000 0.299 160 H C 2.291 177.535 175.328 -0.140 0.000 1.097 160 H CA 1.468 57.479 56.048 -0.063 0.000 1.311 160 H CB 0.106 29.854 29.762 -0.023 0.000 1.377 160 H HN 0.264 nan 8.280 nan 0.000 0.504 161 R N 0.504 120.948 120.500 -0.093 0.000 2.092 161 R HA -0.074 4.267 4.340 0.001 0.000 0.231 161 R C 2.476 178.633 176.300 -0.239 0.000 1.119 161 R CA 0.504 56.419 56.100 -0.309 0.000 0.970 161 R CB -0.947 28.988 30.300 -0.607 0.000 0.864 161 R HN 0.200 nan 8.270 nan 0.000 0.440 162 V N 1.264 121.026 119.914 -0.253 0.000 2.307 162 V HA -0.179 3.941 4.120 0.001 0.000 0.245 162 V C 2.528 178.530 176.094 -0.153 0.000 1.045 162 V CA 1.799 63.934 62.300 -0.275 0.000 1.024 162 V CB -0.917 30.558 31.823 -0.580 0.000 0.651 162 V HN 0.296 nan 8.190 nan 0.000 0.449 163 A N 0.623 123.357 122.820 -0.143 0.000 1.940 163 A HA -0.111 4.210 4.320 0.001 0.000 0.219 163 A C 2.337 179.863 177.584 -0.097 0.000 1.176 163 A CA 1.928 53.898 52.037 -0.113 0.000 0.631 163 A CB -1.107 17.806 19.000 -0.145 0.000 0.814 163 A HN 0.556 nan 8.150 nan 0.000 0.446 164 G N -1.326 107.409 108.800 -0.109 0.000 2.534 164 G HA2 0.166 4.126 3.960 0.001 0.000 0.217 164 G HA3 0.166 4.126 3.960 0.001 0.000 0.217 164 G C 0.649 175.506 174.900 -0.071 0.000 1.128 164 G CA 0.973 46.016 45.100 -0.094 0.000 0.784 164 G HN 0.411 nan 8.290 nan 0.000 0.542 165 T N 2.778 117.304 114.554 -0.047 0.000 2.832 165 T HA 0.403 4.754 4.350 0.001 0.000 0.296 165 T C -2.442 172.262 174.700 0.008 0.000 0.968 165 T CA -0.948 61.157 62.100 0.008 0.000 1.107 165 T CB 1.821 70.745 68.868 0.093 0.000 0.916 165 T HN -0.090 nan 8.240 nan 0.000 0.517 166 P HA 0.151 nan 4.420 nan 0.000 0.265 166 P C 0.569 177.900 177.300 0.051 0.000 1.193 166 P CA -0.156 62.926 63.100 -0.029 0.000 0.765 166 P CB 0.407 32.020 31.700 -0.145 0.000 0.823 167 A N 5.359 128.210 122.820 0.052 0.000 1.927 167 A HA -0.282 4.039 4.320 0.001 0.000 0.220 167 A C 1.810 179.466 177.584 0.119 0.000 1.185 167 A CA 2.223 54.308 52.037 0.082 0.000 0.639 167 A CB -1.118 17.916 19.000 0.057 0.000 0.820 167 A HN 0.703 nan 8.150 nan 0.000 0.451 168 K N -1.915 118.571 120.400 0.142 0.000 2.362 168 K HA -0.153 4.168 4.320 0.001 0.000 0.200 168 K C 0.969 177.732 176.600 0.272 0.000 1.046 168 K CA 1.697 58.099 56.287 0.192 0.000 0.952 168 K CB -0.322 32.303 32.500 0.209 0.000 0.753 168 K HN 0.551 nan 8.250 nan 0.000 0.466 169 H N 0.214 119.311 119.070 0.045 0.000 2.652 169 H HA 0.292 4.848 4.556 0.001 0.000 0.274 169 H C -0.129 175.245 175.328 0.076 0.000 1.021 169 H CA -0.447 55.632 56.048 0.052 0.000 1.187 169 H CB 0.439 30.234 29.762 0.055 0.000 1.505 169 H HN 0.051 nan 8.280 nan 0.000 0.530 170 R N 0.248 120.871 120.500 0.205 0.000 2.641 170 R HA 0.324 4.664 4.340 0.001 0.000 0.269 170 R C 0.858 177.216 176.300 0.096 0.000 1.074 170 R CA 0.094 56.333 56.100 0.232 0.000 1.133 170 R CB 0.570 31.043 30.300 0.289 0.000 1.029 170 R HN 0.259 nan 8.270 nan 0.000 0.488 171 G N -0.539 108.237 108.800 -0.041 0.000 2.634 171 G HA2 0.082 4.042 3.960 0.001 0.000 0.255 171 G HA3 0.082 4.042 3.960 0.001 0.000 0.255 171 G C 0.618 175.307 174.900 -0.350 0.000 1.205 171 G CA -0.303 44.578 45.100 -0.366 0.000 0.884 171 G HN 0.689 nan 8.290 nan 0.000 0.549 172 T N -2.779 111.610 114.554 -0.276 0.000 3.044 172 T HA 0.194 4.545 4.350 0.001 0.000 0.260 172 T C 0.602 175.230 174.700 -0.120 0.000 1.019 172 T CA -0.202 61.817 62.100 -0.135 0.000 0.921 172 T CB 0.166 68.985 68.868 -0.082 0.000 1.053 172 T HN 0.395 nan 8.240 nan 0.000 0.533 173 N N 0.613 119.184 118.700 -0.216 0.000 2.700 173 N HA 0.223 4.964 4.740 0.001 0.000 0.242 173 N C -1.892 173.594 175.510 -0.039 0.000 1.541 173 N CA -0.573 52.426 53.050 -0.084 0.000 0.764 173 N CB 0.020 38.474 38.487 -0.054 0.000 1.319 173 N HN 0.213 nan 8.380 nan 0.000 0.518 174 Y N 0.429 120.806 120.300 0.128 0.000 2.359 174 Y HA 0.444 4.995 4.550 0.001 0.000 0.334 174 Y C 0.828 176.810 175.900 0.137 0.000 1.058 174 Y CA -0.072 58.157 58.100 0.214 0.000 1.244 174 Y CB 1.296 39.923 38.460 0.279 0.000 1.187 174 Y HN 0.186 nan 8.280 nan 0.000 0.510 175 S N 4.686 120.544 115.700 0.264 0.000 2.614 175 S HA 0.662 5.133 4.470 0.001 0.000 0.275 175 S C -1.242 173.298 174.600 -0.100 0.000 1.161 175 S CA -0.620 57.614 58.200 0.056 0.000 0.969 175 S CB 0.293 63.507 63.200 0.023 0.000 1.059 175 S HN 0.542 nan 8.310 nan 0.000 0.482 176 I N 5.373 125.840 120.570 -0.173 0.000 2.389 176 I HA 0.496 4.667 4.170 0.001 0.000 0.288 176 I C -0.724 175.305 176.117 -0.146 0.000 0.999 176 I CA -0.792 60.352 61.300 -0.260 0.000 1.129 176 I CB 1.561 39.351 38.000 -0.350 0.000 1.288 176 I HN 0.477 nan 8.210 nan 0.000 0.444 177 I N 5.619 126.113 120.570 -0.126 0.000 2.406 177 I HA 0.329 4.500 4.170 0.001 0.000 0.290 177 I C -0.455 175.619 176.117 -0.070 0.000 0.999 177 I CA -0.633 60.619 61.300 -0.080 0.000 1.124 177 I CB 1.440 39.403 38.000 -0.063 0.000 1.289 177 I HN 0.503 nan 8.210 nan 0.000 0.441 178 N N 6.983 125.650 118.700 -0.055 0.000 2.425 178 N HA 0.338 5.078 4.740 0.001 0.000 0.268 178 N C -0.327 175.163 175.510 -0.033 0.000 0.991 178 N CA -0.638 52.385 53.050 -0.046 0.000 0.931 178 N CB 1.712 40.172 38.487 -0.045 0.000 1.130 178 N HN 0.354 nan 8.380 nan 0.000 0.493 179 M N 2.897 122.481 119.600 -0.026 0.000 2.341 179 M HA 0.119 4.600 4.480 0.001 0.000 0.336 179 M C 0.644 176.929 176.300 -0.025 0.000 1.489 179 M CA -0.356 54.934 55.300 -0.017 0.000 1.278 179 M CB -0.579 32.017 32.600 -0.005 0.000 1.657 179 M HN 0.303 nan 8.290 nan 0.000 0.455 180 V N 0.016 119.913 119.914 -0.029 0.000 4.251 180 V HA 0.713 4.833 4.120 0.001 0.000 0.277 180 V C -0.231 175.846 176.094 -0.027 0.000 1.292 180 V CA -0.662 61.611 62.300 -0.045 0.000 0.841 180 V CB 1.442 33.235 31.823 -0.050 0.000 1.273 180 V HN 0.647 nan 8.190 nan 0.000 0.441 181 D N -1.426 118.955 120.400 -0.031 0.000 2.855 181 D HA 0.624 5.264 4.640 0.001 0.000 0.241 181 D C 0.421 176.716 176.300 -0.009 0.000 1.277 181 D CA 0.073 54.072 54.000 -0.002 0.000 0.918 181 D CB 2.068 42.892 40.800 0.040 0.000 1.462 181 D HN 0.820 nan 8.370 nan 0.000 0.559 182 A N 3.726 126.546 122.820 -0.001 0.000 2.067 182 A HA -0.075 4.245 4.320 0.001 0.000 0.219 182 A C 1.568 179.137 177.584 -0.025 0.000 1.158 182 A CA 0.953 52.985 52.037 -0.008 0.000 0.661 182 A CB -0.129 18.875 19.000 0.007 0.000 0.801 182 A HN 0.557 nan 8.150 nan 0.000 0.452 183 M N -0.193 119.397 119.600 -0.018 0.000 2.382 183 M HA 0.024 4.505 4.480 0.001 0.000 0.247 183 M C 1.790 178.069 176.300 -0.035 0.000 1.104 183 M CA 1.344 56.612 55.300 -0.053 0.000 1.030 183 M CB -1.141 31.433 32.600 -0.043 0.000 1.424 183 M HN 0.561 nan 8.290 nan 0.000 0.486 184 T N -1.721 112.827 114.554 -0.009 0.000 3.007 184 T HA -0.051 4.300 4.350 0.001 0.000 0.270 184 T C 1.415 176.104 174.700 -0.019 0.000 1.107 184 T CA 1.112 63.213 62.100 0.001 0.000 1.118 184 T CB -0.378 68.473 68.868 -0.029 0.000 0.889 184 T HN 0.182 nan 8.240 nan 0.000 0.506 185 N N 1.667 120.346 118.700 -0.035 0.000 2.512 185 N HA 0.036 4.777 4.740 0.001 0.000 0.183 185 N C 0.467 175.951 175.510 -0.043 0.000 1.073 185 N CA 0.530 53.558 53.050 -0.037 0.000 0.911 185 N CB -0.089 38.374 38.487 -0.041 0.000 0.964 185 N HN 0.622 nan 8.380 nan 0.000 0.447 186 Q N 0.209 119.975 119.800 -0.057 0.000 2.849 186 Q HA 0.316 4.656 4.340 0.001 0.000 0.289 186 Q C -2.521 173.453 176.000 -0.044 0.000 1.012 186 Q CA -1.658 54.104 55.803 -0.069 0.000 0.899 186 Q CB 1.345 30.006 28.738 -0.129 0.000 1.235 186 Q HN 0.086 nan 8.270 nan 0.000 0.457 187 P HA -0.101 nan 4.420 nan 0.000 0.266 187 P C -0.770 176.550 177.300 0.033 0.000 1.195 187 P CA -0.360 62.758 63.100 0.030 0.000 0.768 187 P CB 0.541 32.267 31.700 0.044 0.000 0.838 188 L N 4.410 125.664 121.223 0.051 0.000 2.361 188 L HA 0.158 4.499 4.340 0.001 0.000 0.278 188 L C -0.233 176.719 176.870 0.136 0.000 1.113 188 L CA -0.445 54.405 54.840 0.018 0.000 0.849 188 L CB -0.253 41.708 42.059 -0.164 0.000 1.155 188 L HN 0.224 nan 8.230 nan 0.000 0.452 189 L N 6.500 127.795 121.223 0.120 0.000 2.584 189 L HA 0.348 4.689 4.340 0.001 0.000 0.272 189 L C 1.193 178.194 176.870 0.218 0.000 1.195 189 L CA 1.543 56.465 54.840 0.137 0.000 0.920 189 L CB 0.246 42.357 42.059 0.088 0.000 1.173 189 L HN 0.903 nan 8.230 nan 0.000 0.489 190 G N 3.270 112.156 108.800 0.143 0.000 2.157 190 G HA2 -0.335 3.626 3.960 0.001 0.000 0.248 190 G HA3 -0.335 3.626 3.960 0.001 0.000 0.248 190 G C 0.177 175.034 174.900 -0.071 0.000 0.979 190 G CA 0.370 45.492 45.100 0.037 0.000 0.650 190 G HN 0.618 nan 8.290 nan 0.000 0.529 191 Y N 1.284 121.577 120.300 -0.013 0.000 2.774 191 Y HA 0.348 4.899 4.550 0.001 0.000 0.305 191 Y C 2.279 178.210 175.900 0.051 0.000 1.067 191 Y CA 0.493 58.586 58.100 -0.013 0.000 1.304 191 Y CB 0.152 38.602 38.460 -0.016 0.000 1.209 191 Y HN 0.189 nan 8.280 nan 0.000 0.543 192 T N 0.370 114.987 114.554 0.104 0.000 2.607 192 T HA -0.201 4.149 4.350 0.001 0.000 0.267 192 T C 2.061 176.788 174.700 0.045 0.000 1.049 192 T CA 1.677 63.825 62.100 0.079 0.000 1.162 192 T CB -0.048 68.852 68.868 0.054 0.000 0.863 192 T HN 0.251 nan 8.240 nan 0.000 0.424 193 I N 0.480 121.060 120.570 0.018 0.000 2.151 193 I HA -0.184 3.987 4.170 0.001 0.000 0.243 193 I C 2.236 178.216 176.117 -0.229 0.000 1.080 193 I CA 1.631 62.895 61.300 -0.061 0.000 1.339 193 I CB -1.303 36.688 38.000 -0.014 0.000 1.039 193 I HN 0.328 nan 8.210 nan 0.000 0.409 194 Y N 2.205 122.392 120.300 -0.188 0.000 2.081 194 Y HA -0.315 4.235 4.550 0.001 0.000 0.280 194 Y C 2.762 178.592 175.900 -0.117 0.000 1.163 194 Y CA 2.651 60.668 58.100 -0.138 0.000 1.135 194 Y CB -0.731 37.771 38.460 0.070 0.000 0.970 194 Y HN 0.103 nan 8.280 nan 0.000 0.498 195 T N 1.306 115.810 114.554 -0.084 0.000 2.746 195 T HA -0.229 4.122 4.350 0.001 0.000 0.267 195 T C 1.932 176.503 174.700 -0.215 0.000 1.039 195 T CA 1.996 64.007 62.100 -0.149 0.000 1.142 195 T CB -0.350 68.552 68.868 0.056 0.000 0.866 195 T HN 0.391 nan 8.240 nan 0.000 0.444 196 M N 0.928 120.424 119.600 -0.173 0.000 2.108 196 M HA -0.106 4.374 4.480 0.001 0.000 0.261 196 M C 2.809 178.949 176.300 -0.267 0.000 1.066 196 M CA 1.728 56.955 55.300 -0.122 0.000 1.107 196 M CB -0.492 32.134 32.600 0.042 0.000 1.356 196 M HN 0.319 nan 8.290 nan 0.000 0.406 197 A N 0.073 122.498 122.820 -0.658 0.000 1.930 197 A HA -0.133 4.187 4.320 0.001 0.000 0.217 197 A C 2.145 179.505 177.584 -0.373 0.000 1.175 197 A CA 1.366 52.983 52.037 -0.700 0.000 0.627 197 A CB -0.360 18.102 19.000 -0.897 0.000 0.815 197 A HN 0.255 nan 8.150 nan 0.000 0.443 198 K N -0.320 119.814 120.400 -0.444 0.000 2.097 198 K HA -0.079 4.241 4.320 0.001 0.000 0.205 198 K C 2.115 178.602 176.600 -0.189 0.000 1.050 198 K CA 1.190 57.278 56.287 -0.332 0.000 0.938 198 K CB -1.110 31.131 32.500 -0.433 0.000 0.718 198 K HN 0.461 nan 8.250 nan 0.000 0.442 199 G N 1.325 110.028 108.800 -0.162 0.000 2.446 199 G HA2 -0.283 3.678 3.960 0.001 0.000 0.217 199 G HA3 -0.283 3.678 3.960 0.001 0.000 0.217 199 G C 1.710 176.579 174.900 -0.053 0.000 1.168 199 G CA 1.407 46.457 45.100 -0.084 0.000 0.771 199 G HN 0.388 nan 8.290 nan 0.000 0.551 200 A N 0.218 123.016 122.820 -0.035 0.000 1.902 200 A HA 0.078 4.398 4.320 0.001 0.000 0.217 200 A C 2.353 179.922 177.584 -0.024 0.000 1.181 200 A CA 1.661 53.700 52.037 0.003 0.000 0.623 200 A CB -0.426 18.634 19.000 0.100 0.000 0.818 200 A HN 0.419 nan 8.150 nan 0.000 0.443 201 L N 0.081 121.271 121.223 -0.054 0.000 2.083 201 L HA -0.121 4.219 4.340 0.001 0.000 0.209 201 L C 2.130 178.974 176.870 -0.043 0.000 1.083 201 L CA 2.208 57.018 54.840 -0.050 0.000 0.752 201 L CB -0.633 41.380 42.059 -0.076 0.000 0.899 201 L HN 0.519 nan 8.230 nan 0.000 0.433 202 E N -0.877 119.292 120.200 -0.051 0.000 2.077 202 E HA -0.173 4.177 4.350 0.001 0.000 0.193 202 E C 2.082 178.665 176.600 -0.028 0.000 0.989 202 E CA 1.006 57.383 56.400 -0.040 0.000 0.800 202 E CB -0.494 29.180 29.700 -0.044 0.000 0.746 202 E HN 0.656 nan 8.360 nan 0.000 0.452 203 G N 1.313 110.098 108.800 -0.026 0.000 2.418 203 G HA2 -0.262 3.698 3.960 0.001 0.000 0.217 203 G HA3 -0.262 3.698 3.960 0.001 0.000 0.217 203 G C 1.538 176.432 174.900 -0.010 0.000 1.158 203 G CA 0.638 45.727 45.100 -0.019 0.000 0.771 203 G HN 0.162 nan 8.290 nan 0.000 0.545 204 L N 1.159 122.379 121.223 -0.005 0.000 2.042 204 L HA -0.037 4.303 4.340 0.001 0.000 0.210 204 L C 2.898 179.774 176.870 0.009 0.000 1.076 204 L CA 2.642 57.493 54.840 0.019 0.000 0.749 204 L CB -1.074 41.005 42.059 0.032 0.000 0.893 204 L HN 0.203 nan 8.230 nan 0.000 0.432 205 T N -0.307 114.241 114.554 -0.010 0.000 2.665 205 T HA -0.226 4.125 4.350 0.001 0.000 0.268 205 T C 2.020 176.711 174.700 -0.014 0.000 1.035 205 T CA 1.944 64.033 62.100 -0.018 0.000 1.151 205 T CB -0.241 68.612 68.868 -0.025 0.000 0.862 205 T HN 0.374 nan 8.240 nan 0.000 0.438 206 R N 0.478 120.971 120.500 -0.012 0.000 2.066 206 R HA 0.005 4.346 4.340 0.001 0.000 0.232 206 R C 3.005 179.303 176.300 -0.005 0.000 1.131 206 R CA 1.375 57.468 56.100 -0.011 0.000 0.955 206 R CB -0.526 29.767 30.300 -0.012 0.000 0.851 206 R HN 0.270 nan 8.270 nan 0.000 0.432 207 S N 0.413 116.115 115.700 0.003 0.000 2.356 207 S HA -0.124 4.347 4.470 0.001 0.000 0.223 207 S C 2.048 176.662 174.600 0.023 0.000 1.032 207 S CA 1.264 59.472 58.200 0.014 0.000 1.005 207 S CB -0.117 63.097 63.200 0.023 0.000 0.867 207 S HN 0.430 nan 8.310 nan 0.000 0.449 208 A N 1.361 124.197 122.820 0.026 0.000 1.902 208 A HA 0.209 4.529 4.320 0.001 0.000 0.217 208 A C 2.457 180.046 177.584 0.007 0.000 1.181 208 A CA 1.821 53.872 52.037 0.024 0.000 0.623 208 A CB -1.374 17.635 19.000 0.015 0.000 0.818 208 A HN 0.750 nan 8.150 nan 0.000 0.443 209 A N -0.512 122.305 122.820 -0.005 0.000 1.908 209 A HA -0.095 4.225 4.320 0.001 0.000 0.218 209 A C 2.164 179.741 177.584 -0.013 0.000 1.181 209 A CA 1.828 53.856 52.037 -0.015 0.000 0.627 209 A CB -0.599 18.386 19.000 -0.025 0.000 0.818 209 A HN 0.639 nan 8.150 nan 0.000 0.445 210 L N -0.468 120.750 121.223 -0.008 0.000 2.027 210 L HA -0.075 4.266 4.340 0.001 0.000 0.206 210 L C 2.318 179.189 176.870 0.001 0.000 1.074 210 L CA 2.510 57.346 54.840 -0.007 0.000 0.745 210 L CB -0.422 41.635 42.059 -0.004 0.000 0.898 210 L HN 0.565 nan 8.230 nan 0.000 0.433 211 E N -0.884 119.322 120.200 0.011 0.000 2.208 211 E HA -0.122 4.228 4.350 0.001 0.000 0.193 211 E C 1.888 178.499 176.600 0.017 0.000 0.988 211 E CA 0.740 57.150 56.400 0.017 0.000 0.828 211 E CB 0.025 29.744 29.700 0.031 0.000 0.763 211 E HN 0.544 nan 8.360 nan 0.000 0.478 212 L N -0.285 120.949 121.223 0.018 0.000 2.607 212 L HA 0.252 4.592 4.340 0.001 0.000 0.228 212 L C 2.208 179.091 176.870 0.021 0.000 1.123 212 L CA 0.164 55.018 54.840 0.024 0.000 0.890 212 L CB 0.088 42.169 42.059 0.037 0.000 1.103 212 L HN 0.108 nan 8.230 nan 0.000 0.468 213 A N 1.540 124.366 122.820 0.009 0.000 1.917 213 A HA -0.129 4.192 4.320 0.001 0.000 0.219 213 A C -0.017 177.576 177.584 0.015 0.000 1.182 213 A CA 1.624 53.664 52.037 0.004 0.000 0.633 213 A CB -1.616 17.375 19.000 -0.016 0.000 0.819 213 A HN 0.273 nan 8.150 nan 0.000 0.448 214 P HA -0.111 nan 4.420 nan 0.000 0.219 214 P C 0.934 178.249 177.300 0.026 0.000 1.146 214 P CA 0.859 63.969 63.100 0.017 0.000 0.808 214 P CB -0.090 31.616 31.700 0.009 0.000 0.779 215 L N -1.238 120.000 121.223 0.026 0.000 2.629 215 L HA 0.116 4.456 4.340 0.001 0.000 0.230 215 L C 0.531 177.451 176.870 0.083 0.000 1.151 215 L CA 0.212 55.071 54.840 0.032 0.000 0.924 215 L CB -0.717 41.334 42.059 -0.012 0.000 1.137 215 L HN 0.007 nan 8.230 nan 0.000 0.457 216 Q N -0.051 119.801 119.800 0.086 0.000 2.480 216 Q HA -0.217 4.123 4.340 0.001 0.000 0.265 216 Q C -0.081 176.024 176.000 0.174 0.000 1.072 216 Q CA 0.706 56.580 55.803 0.119 0.000 1.018 216 Q CB -1.613 27.211 28.738 0.143 0.000 1.433 216 Q HN 0.518 nan 8.270 nan 0.000 0.513 217 I N 1.529 122.182 120.570 0.138 0.000 2.312 217 I HA 0.189 4.359 4.170 0.001 0.000 0.291 217 I C 0.661 176.828 176.117 0.083 0.000 1.031 217 I CA -0.147 61.254 61.300 0.168 0.000 1.293 217 I CB 0.749 38.840 38.000 0.151 0.000 1.403 217 I HN -0.003 nan 8.210 nan 0.000 0.484 218 R N 5.211 125.754 120.500 0.072 0.000 2.357 218 R HA 0.592 4.933 4.340 0.001 0.000 0.296 218 R C -1.013 175.274 176.300 -0.022 0.000 1.052 218 R CA -0.615 55.491 56.100 0.010 0.000 0.988 218 R CB 1.583 31.883 30.300 0.000 0.000 1.025 218 R HN 0.351 nan 8.270 nan 0.000 0.469 219 V N 3.754 123.646 119.914 -0.036 0.000 2.443 219 V HA 0.351 4.472 4.120 0.001 0.000 0.293 219 V C -0.428 175.640 176.094 -0.043 0.000 1.021 219 V CA -0.898 61.370 62.300 -0.053 0.000 0.848 219 V CB 1.413 33.206 31.823 -0.049 0.000 0.998 219 V HN 0.779 nan 8.190 nan 0.000 0.424 220 N N 2.174 120.847 118.700 -0.045 0.000 2.509 220 N HA 0.723 5.463 4.740 0.001 0.000 0.280 220 N C -0.286 175.207 175.510 -0.029 0.000 1.306 220 N CA -0.364 52.668 53.050 -0.030 0.000 0.782 220 N CB 2.872 41.347 38.487 -0.020 0.000 1.493 220 N HN 0.788 nan 8.380 nan 0.000 0.498 221 G N -0.422 108.367 108.800 -0.018 0.000 2.448 221 G HA2 0.589 4.550 3.960 0.001 0.000 0.324 221 G HA3 0.589 4.550 3.960 0.001 0.000 0.324 221 G C -1.098 173.799 174.900 -0.005 0.000 1.203 221 G CA -0.322 44.767 45.100 -0.018 0.000 0.954 221 G HN 0.255 nan 8.290 nan 0.000 0.480 222 V N 0.604 120.514 119.914 -0.006 0.000 2.487 222 V HA 0.761 4.881 4.120 0.001 0.000 0.298 222 V C 0.465 176.558 176.094 -0.002 0.000 1.028 222 V CA -0.485 61.818 62.300 0.005 0.000 0.860 222 V CB 1.873 33.703 31.823 0.012 0.000 0.991 222 V HN 1.013 nan 8.190 nan 0.000 0.427 223 G N 5.599 114.400 108.800 0.001 0.000 2.744 223 G HA2 0.640 4.601 3.960 0.001 0.000 0.309 223 G HA3 0.640 4.601 3.960 0.001 0.000 0.309 223 G C -2.994 171.908 174.900 0.004 0.000 1.328 223 G CA -1.474 43.625 45.100 -0.003 0.000 1.034 223 G HN 0.486 nan 8.290 nan 0.000 0.518 224 P HA 0.175 nan 4.420 nan 0.000 0.270 224 P C 0.954 178.261 177.300 0.013 0.000 1.223 224 P CA 0.063 63.165 63.100 0.003 0.000 0.785 224 P CB 1.712 33.404 31.700 -0.013 0.000 0.923 225 G N 1.265 110.084 108.800 0.032 0.000 2.680 225 G HA2 0.236 4.196 3.960 0.001 0.000 0.224 225 G HA3 0.236 4.196 3.960 0.001 0.000 0.224 225 G C -0.465 174.462 174.900 0.043 0.000 1.454 225 G CA -0.030 45.122 45.100 0.088 0.000 0.900 225 G HN 0.373 nan 8.290 nan 0.000 0.570 226 L N 1.585 122.802 121.223 -0.010 0.000 2.343 226 L HA 0.592 4.932 4.340 0.001 0.000 0.278 226 L C -1.026 175.812 176.870 -0.053 0.000 0.996 226 L CA -0.389 54.408 54.840 -0.071 0.000 0.831 226 L CB 2.319 44.276 42.059 -0.171 0.000 1.232 226 L HN 0.093 nan 8.230 nan 0.000 0.413 227 S N 1.038 116.715 115.700 -0.038 0.000 2.547 227 S HA 0.368 4.839 4.470 0.001 0.000 0.281 227 S C 0.065 174.675 174.600 0.017 0.000 1.118 227 S CA -0.718 57.477 58.200 -0.009 0.000 0.947 227 S CB 2.272 65.467 63.200 -0.009 0.000 1.053 227 S HN 0.677 nan 8.310 nan 0.000 0.482 228 V N 0.017 119.960 119.914 0.047 0.000 5.637 228 V HA -0.186 3.934 4.120 0.001 0.000 0.246 228 V C -0.189 175.981 176.094 0.127 0.000 0.678 228 V CA 0.129 62.481 62.300 0.086 0.000 0.578 228 V CB -2.242 29.616 31.823 0.059 0.000 0.235 228 V HN 0.662 nan 8.190 nan 0.000 0.609 229 L N 2.334 123.671 121.223 0.190 0.000 2.499 229 L HA 0.426 4.767 4.340 0.001 0.000 0.273 229 L C 0.606 177.735 176.870 0.431 0.000 1.195 229 L CA 0.530 55.547 54.840 0.295 0.000 0.882 229 L CB 1.246 43.468 42.059 0.273 0.000 1.133 229 L HN 0.482 nan 8.230 nan 0.000 0.483 230 V N 4.293 124.373 119.914 0.277 0.000 2.530 230 V HA 0.136 4.257 4.120 0.001 0.000 0.282 230 V C 0.593 176.707 176.094 0.035 0.000 1.048 230 V CA -0.588 61.786 62.300 0.123 0.000 0.997 230 V CB 1.018 32.893 31.823 0.086 0.000 0.987 230 V HN 0.833 nan 8.190 nan 0.000 0.477 231 D N 2.681 122.888 120.400 -0.322 0.000 2.400 231 D HA -0.079 4.562 4.640 0.001 0.000 0.243 231 D C 0.614 176.761 176.300 -0.254 0.000 1.184 231 D CA -0.168 53.437 54.000 -0.658 0.000 0.853 231 D CB -0.179 39.993 40.800 -1.046 0.000 0.944 231 D HN 0.741 nan 8.370 nan 0.000 0.501 232 D N 1.020 121.371 120.400 -0.082 0.000 2.977 232 D HA 0.003 4.643 4.640 0.001 0.000 0.241 232 D C 0.560 176.868 176.300 0.014 0.000 1.206 232 D CA -0.223 53.760 54.000 -0.028 0.000 0.902 232 D CB -0.495 40.310 40.800 0.008 0.000 1.131 232 D HN 0.437 nan 8.370 nan 0.000 0.447 233 M N -3.307 116.295 119.600 0.004 0.000 2.773 233 M HA 0.509 4.990 4.480 0.001 0.000 0.270 233 M C -3.188 173.123 176.300 0.019 0.000 1.238 233 M CA -1.902 53.422 55.300 0.039 0.000 0.832 233 M CB 1.375 34.034 32.600 0.099 0.000 1.672 233 M HN -0.435 nan 8.290 nan 0.000 0.480 234 P HA 0.149 nan 4.420 nan 0.000 0.261 234 P C -2.194 175.134 177.300 0.047 0.000 1.173 234 P CA -0.430 62.682 63.100 0.019 0.000 0.760 234 P CB -0.190 31.521 31.700 0.018 0.000 0.783 235 P HA -0.257 nan 4.420 nan 0.000 0.217 235 P C 1.210 178.602 177.300 0.153 0.000 1.151 235 P CA 2.029 65.187 63.100 0.097 0.000 0.849 235 P CB -0.249 31.479 31.700 0.046 0.000 0.787 236 A N -0.998 121.867 122.820 0.074 0.000 2.015 236 A HA -0.115 4.205 4.320 0.001 0.000 0.219 236 A C 2.282 179.868 177.584 0.003 0.000 1.163 236 A CA 1.510 53.573 52.037 0.043 0.000 0.646 236 A CB -1.508 17.503 19.000 0.020 0.000 0.806 236 A HN 0.061 nan 8.150 nan 0.000 0.448 237 V N -2.292 117.617 119.914 -0.008 0.000 2.323 237 V HA -0.210 3.910 4.120 0.001 0.000 0.244 237 V C 2.143 178.108 176.094 -0.215 0.000 1.041 237 V CA 1.600 63.822 62.300 -0.130 0.000 1.025 237 V CB -0.969 30.800 31.823 -0.091 0.000 0.656 237 V HN 0.862 nan 8.190 nan 0.000 0.451 238 W N 1.356 122.538 121.300 -0.196 0.000 2.318 238 W HA -0.186 4.475 4.660 0.001 0.000 0.313 238 W C 2.433 178.888 176.519 -0.106 0.000 1.221 238 W CA 2.012 59.282 57.345 -0.125 0.000 1.266 238 W CB -0.094 29.337 29.460 -0.049 0.000 1.150 238 W HN 0.162 nan 8.180 nan 0.000 0.496 239 E N -0.418 119.766 120.200 -0.027 0.000 2.150 239 E HA -0.120 4.231 4.350 0.001 0.000 0.193 239 E C 2.347 178.833 176.600 -0.190 0.000 0.985 239 E CA 1.475 57.772 56.400 -0.171 0.000 0.814 239 E CB -1.119 28.576 29.700 -0.009 0.000 0.752 239 E HN 0.454 nan 8.360 nan 0.000 0.466 240 G N 0.319 109.019 108.800 -0.166 0.000 2.421 240 G HA2 -0.268 3.692 3.960 0.001 0.000 0.216 240 G HA3 -0.268 3.692 3.960 0.001 0.000 0.216 240 G C 1.353 176.208 174.900 -0.075 0.000 1.171 240 G CA 1.085 46.109 45.100 -0.126 0.000 0.775 240 G HN 0.394 nan 8.290 nan 0.000 0.543 241 H N 0.775 119.767 119.070 -0.130 0.000 2.299 241 H HA -0.058 4.499 4.556 0.001 0.000 0.302 241 H C 2.877 178.031 175.328 -0.290 0.000 1.078 241 H CA 1.267 57.216 56.048 -0.165 0.000 1.323 241 H CB 0.060 29.744 29.762 -0.130 0.000 1.381 241 H HN 0.395 nan 8.280 nan 0.000 0.498 242 R N 1.006 121.346 120.500 -0.266 0.000 2.148 242 R HA -0.067 4.273 4.340 0.001 0.000 0.227 242 R C 2.249 178.383 176.300 -0.277 0.000 1.103 242 R CA 1.378 57.260 56.100 -0.364 0.000 0.983 242 R CB -0.422 29.549 30.300 -0.547 0.000 0.874 242 R HN 0.231 nan 8.270 nan 0.000 0.451 243 S N 0.647 116.221 115.700 -0.209 0.000 2.507 243 S HA 0.016 4.487 4.470 0.001 0.000 0.235 243 S C 1.399 175.934 174.600 -0.108 0.000 0.988 243 S CA 0.376 58.495 58.200 -0.135 0.000 0.944 243 S CB 0.033 63.176 63.200 -0.095 0.000 0.762 243 S HN 0.196 nan 8.310 nan 0.000 0.526 244 K N 1.266 121.585 120.400 -0.135 0.000 2.365 244 K HA 0.235 4.555 4.320 0.001 0.000 0.197 244 K C 0.220 176.758 176.600 -0.103 0.000 1.042 244 K CA 0.098 56.341 56.287 -0.073 0.000 0.987 244 K CB -0.418 32.086 32.500 0.007 0.000 0.779 244 K HN 0.340 nan 8.250 nan 0.000 0.484 245 V N 4.165 123.925 119.914 -0.257 0.000 2.421 245 V HA 0.004 4.124 4.120 0.001 0.000 0.271 245 V C -1.474 174.568 176.094 -0.086 0.000 1.031 245 V CA -0.816 61.367 62.300 -0.195 0.000 1.032 245 V CB 0.771 32.445 31.823 -0.248 0.000 1.009 245 V HN 0.025 nan 8.190 nan 0.000 0.477 246 P HA -0.126 nan 4.420 nan 0.000 0.215 246 P C 0.448 177.674 177.300 -0.123 0.000 1.157 246 P CA 0.720 63.788 63.100 -0.054 0.000 0.874 246 P CB 0.175 31.855 31.700 -0.034 0.000 0.790 247 L N -0.359 120.741 121.223 -0.205 0.000 2.325 247 L HA 0.148 4.489 4.340 0.001 0.000 0.284 247 L C -0.056 176.559 176.870 -0.424 0.000 1.089 247 L CA -0.124 54.443 54.840 -0.454 0.000 0.836 247 L CB -1.087 40.593 42.059 -0.632 0.000 1.184 247 L HN 0.140 nan 8.230 nan 0.000 0.444 248 Y N 2.002 122.278 120.300 -0.040 0.000 4.779 248 Y HA -0.353 4.198 4.550 0.001 0.000 0.284 248 Y C 1.132 176.992 175.900 -0.067 0.000 0.973 248 Y CA 0.629 58.700 58.100 -0.048 0.000 1.792 248 Y CB -2.241 36.191 38.460 -0.046 0.000 1.120 248 Y HN 0.712 nan 8.280 nan 0.000 0.450 249 Q N -0.364 119.448 119.800 0.019 0.000 2.453 249 Q HA -0.212 4.128 4.340 0.001 0.000 0.294 249 Q C 0.198 176.148 176.000 -0.083 0.000 1.295 249 Q CA 1.734 57.508 55.803 -0.049 0.000 0.853 249 Q CB -1.208 27.506 28.738 -0.039 0.000 1.193 249 Q HN 0.836 nan 8.270 nan 0.000 0.461 250 R N -1.322 119.133 120.500 -0.075 0.000 2.692 250 R HA 0.600 4.941 4.340 0.001 0.000 0.269 250 R C -1.345 174.880 176.300 -0.124 0.000 1.030 250 R CA -0.928 55.093 56.100 -0.131 0.000 0.882 250 R CB 1.033 31.291 30.300 -0.070 0.000 1.250 250 R HN 0.008 nan 8.270 nan 0.000 0.465 251 D N 1.190 121.487 120.400 -0.172 0.000 2.361 251 D HA 0.052 4.693 4.640 0.001 0.000 0.239 251 D C -0.105 176.178 176.300 -0.028 0.000 1.200 251 D CA -0.272 53.661 54.000 -0.112 0.000 0.915 251 D CB 0.988 41.723 40.800 -0.108 0.000 1.170 251 D HN 0.616 nan 8.370 nan 0.000 0.444 252 S N -0.126 115.571 115.700 -0.005 0.000 2.614 252 S HA 0.350 4.820 4.470 0.001 0.000 0.265 252 S C 0.372 174.987 174.600 0.024 0.000 1.303 252 S CA -0.650 57.565 58.200 0.025 0.000 1.000 252 S CB 0.722 63.940 63.200 0.030 0.000 0.935 252 S HN 0.679 nan 8.310 nan 0.000 0.551 253 S N 1.134 116.848 115.700 0.023 0.000 2.632 253 S HA 0.588 5.059 4.470 0.001 0.000 0.267 253 S C 1.365 175.979 174.600 0.023 0.000 1.276 253 S CA -0.446 57.768 58.200 0.023 0.000 0.998 253 S CB 0.588 63.795 63.200 0.011 0.000 0.953 253 S HN 1.317 nan 8.310 nan 0.000 0.547 254 A N 1.554 124.388 122.820 0.023 0.000 1.902 254 A HA 0.149 4.470 4.320 0.001 0.000 0.217 254 A C 2.390 179.986 177.584 0.021 0.000 1.181 254 A CA 1.771 53.821 52.037 0.022 0.000 0.623 254 A CB -1.698 17.315 19.000 0.022 0.000 0.818 254 A HN 1.372 nan 8.150 nan 0.000 0.443 255 A N -0.227 122.605 122.820 0.020 0.000 1.933 255 A HA -0.170 4.151 4.320 0.001 0.000 0.218 255 A C 1.849 179.447 177.584 0.023 0.000 1.175 255 A CA 1.628 53.677 52.037 0.021 0.000 0.628 255 A CB -0.526 18.484 19.000 0.017 0.000 0.814 255 A HN 0.641 nan 8.150 nan 0.000 0.444 256 E N -0.586 119.626 120.200 0.022 0.000 2.204 256 E HA -0.102 4.249 4.350 0.001 0.000 0.195 256 E C 1.779 178.397 176.600 0.031 0.000 0.990 256 E CA 1.157 57.573 56.400 0.028 0.000 0.821 256 E CB -0.100 29.621 29.700 0.036 0.000 0.750 256 E HN 0.476 nan 8.360 nan 0.000 0.477 257 V N 0.430 120.360 119.914 0.027 0.000 2.436 257 V HA -0.176 3.945 4.120 0.001 0.000 0.240 257 V C 2.404 178.516 176.094 0.029 0.000 1.040 257 V CA 1.543 63.859 62.300 0.026 0.000 1.052 257 V CB -0.166 31.668 31.823 0.018 0.000 0.707 257 V HN 0.332 nan 8.190 nan 0.000 0.469 258 S N 0.178 115.894 115.700 0.027 0.000 2.382 258 S HA -0.268 4.203 4.470 0.001 0.000 0.228 258 S C 1.624 176.247 174.600 0.039 0.000 1.027 258 S CA 1.743 59.959 58.200 0.027 0.000 0.991 258 S CB -0.620 62.594 63.200 0.023 0.000 0.823 258 S HN 0.552 nan 8.310 nan 0.000 0.469 259 D N 1.463 121.890 120.400 0.045 0.000 2.182 259 D HA -0.053 4.587 4.640 0.001 0.000 0.201 259 D C 2.060 178.417 176.300 0.095 0.000 0.986 259 D CA 1.111 55.148 54.000 0.062 0.000 0.847 259 D CB -0.444 40.383 40.800 0.046 0.000 0.942 259 D HN 0.403 nan 8.370 nan 0.000 0.467 260 V N 0.459 120.422 119.914 0.083 0.000 2.323 260 V HA -0.184 3.937 4.120 0.001 0.000 0.244 260 V C 2.688 178.865 176.094 0.138 0.000 1.041 260 V CA 0.869 63.240 62.300 0.119 0.000 1.025 260 V CB -0.512 31.356 31.823 0.076 0.000 0.656 260 V HN 0.048 nan 8.190 nan 0.000 0.451 261 V N -0.014 119.944 119.914 0.073 0.000 2.287 261 V HA -0.282 3.839 4.120 0.001 0.000 0.248 261 V C 2.322 178.431 176.094 0.027 0.000 1.053 261 V CA 2.151 64.472 62.300 0.035 0.000 1.027 261 V CB -0.628 31.197 31.823 0.004 0.000 0.646 261 V HN 0.398 nan 8.190 nan 0.000 0.447 262 I N -0.660 119.937 120.570 0.046 0.000 2.226 262 I HA -0.229 3.941 4.170 0.001 0.000 0.245 262 I C 2.164 178.332 176.117 0.084 0.000 1.100 262 I CA 1.635 62.961 61.300 0.044 0.000 1.374 262 I CB -0.712 37.325 38.000 0.062 0.000 1.057 262 I HN 0.349 nan 8.210 nan 0.000 0.413 263 F N 0.931 120.889 119.950 0.014 0.000 2.095 263 F HA -0.219 4.308 4.527 0.001 0.000 0.298 263 F C 2.218 178.033 175.800 0.024 0.000 1.104 263 F CA 1.712 59.726 58.000 0.023 0.000 1.232 263 F CB -0.528 38.485 39.000 0.021 0.000 0.987 263 F HN -0.058 nan 8.300 nan 0.000 0.475 264 L N -0.575 120.578 121.223 -0.116 0.000 2.187 264 L HA -0.290 4.051 4.340 0.001 0.000 0.213 264 L C 2.399 179.151 176.870 -0.198 0.000 1.100 264 L CA 1.060 55.777 54.840 -0.205 0.000 0.765 264 L CB -0.947 41.103 42.059 -0.015 0.000 0.904 264 L HN 0.319 nan 8.230 nan 0.000 0.437 265 C N -0.792 118.429 119.300 -0.131 0.000 2.514 265 C HA 0.015 4.475 4.460 0.001 0.000 0.271 265 C C 1.909 176.865 174.990 -0.057 0.000 1.399 265 C CA -0.075 58.894 59.018 -0.082 0.000 1.765 265 C CB -0.940 26.745 27.740 -0.090 0.000 1.893 265 C HN 0.576 nan 8.230 nan 0.000 0.531 266 S N 1.274 116.892 115.700 -0.137 0.000 2.593 266 S HA 0.145 4.615 4.470 0.001 0.000 0.269 266 S C 1.196 175.709 174.600 -0.144 0.000 1.334 266 S CA 0.374 58.511 58.200 -0.106 0.000 1.015 266 S CB 0.890 64.026 63.200 -0.106 0.000 0.912 266 S HN 0.580 nan 8.310 nan 0.000 0.541 267 S N 1.611 117.267 115.700 -0.074 0.000 2.474 267 S HA -0.083 4.387 4.470 0.001 0.000 0.235 267 S C 1.412 175.973 174.600 -0.065 0.000 0.997 267 S CA 0.688 58.854 58.200 -0.057 0.000 0.949 267 S CB -0.529 62.651 63.200 -0.032 0.000 0.766 267 S HN 0.792 nan 8.310 nan 0.000 0.517 268 K N 1.215 121.562 120.400 -0.089 0.000 2.283 268 K HA 0.168 4.488 4.320 0.001 0.000 0.202 268 K C 1.600 178.134 176.600 -0.111 0.000 1.048 268 K CA 0.930 57.192 56.287 -0.042 0.000 0.948 268 K CB -0.241 32.306 32.500 0.077 0.000 0.742 268 K HN 0.518 nan 8.250 nan 0.000 0.458 269 A N 1.570 124.184 122.820 -0.343 0.000 2.462 269 A HA 0.010 4.330 4.320 0.001 0.000 0.261 269 A C 1.324 178.846 177.584 -0.105 0.000 1.323 269 A CA -0.145 51.697 52.037 -0.325 0.000 0.913 269 A CB -0.320 18.248 19.000 -0.720 0.000 1.028 269 A HN 0.290 nan 8.150 nan 0.000 0.511 270 K N -1.875 118.508 120.400 -0.029 0.000 2.555 270 K HA -0.052 4.268 4.320 0.001 0.000 0.193 270 K C 0.943 177.600 176.600 0.096 0.000 1.032 270 K CA 0.988 57.289 56.287 0.024 0.000 1.004 270 K CB -0.319 32.202 32.500 0.034 0.000 0.804 270 K HN 0.376 nan 8.250 nan 0.000 0.496 271 Y N 1.358 121.652 120.300 -0.010 0.000 2.458 271 Y HA 0.361 4.912 4.550 0.001 0.000 0.256 271 Y C -0.077 175.830 175.900 0.011 0.000 1.159 271 Y CA -0.990 57.115 58.100 0.008 0.000 1.261 271 Y CB 0.538 39.008 38.460 0.016 0.000 1.119 271 Y HN -0.089 nan 8.280 nan 0.000 0.524 272 I N 0.921 121.508 120.570 0.028 0.000 2.325 272 I HA 0.234 4.405 4.170 0.001 0.000 0.291 272 I C 0.191 176.274 176.117 -0.057 0.000 1.019 272 I CA 0.107 61.403 61.300 -0.006 0.000 1.302 272 I CB 1.080 39.102 38.000 0.037 0.000 1.401 272 I HN -0.071 nan 8.210 nan 0.000 0.485 273 T N 3.488 117.993 114.554 -0.081 0.000 2.889 273 T HA 0.539 4.889 4.350 0.001 0.000 0.315 273 T C 0.402 175.070 174.700 -0.054 0.000 1.291 273 T CA 0.259 62.319 62.100 -0.067 0.000 1.028 273 T CB 1.529 70.348 68.868 -0.082 0.000 1.235 273 T HN 0.930 nan 8.240 nan 0.000 0.491 274 G N 2.050 110.827 108.800 -0.038 0.000 2.153 274 G HA2 -0.199 3.761 3.960 0.001 0.000 0.252 274 G HA3 -0.199 3.761 3.960 0.001 0.000 0.252 274 G C 0.225 175.113 174.900 -0.020 0.000 0.994 274 G CA 1.012 46.095 45.100 -0.029 0.000 0.698 274 G HN 1.450 nan 8.290 nan 0.000 0.521 275 T N -2.565 111.981 114.554 -0.014 0.000 2.912 275 T HA 0.623 4.973 4.350 0.001 0.000 0.288 275 T C -0.040 174.660 174.700 -0.000 0.000 1.030 275 T CA -0.317 61.781 62.100 -0.003 0.000 1.020 275 T CB 2.430 71.305 68.868 0.011 0.000 1.056 275 T HN 0.622 nan 8.240 nan 0.000 0.480 276 C N 3.107 122.407 119.300 0.000 0.000 2.298 276 C HA 0.663 5.123 4.460 0.001 0.000 0.323 276 C C 0.097 175.093 174.990 0.009 0.000 1.284 276 C CA -0.748 58.270 59.018 0.000 0.000 1.577 276 C CB 0.354 28.088 27.740 -0.010 0.000 2.249 276 C HN 0.813 nan 8.230 nan 0.000 0.497 277 V N 4.769 124.694 119.914 0.018 0.000 2.350 277 V HA 0.232 4.353 4.120 0.001 0.000 0.276 277 V C 0.261 176.364 176.094 0.016 0.000 1.028 277 V CA -0.440 61.876 62.300 0.025 0.000 0.860 277 V CB 0.670 32.521 31.823 0.047 0.000 0.990 277 V HN 0.783 nan 8.190 nan 0.000 0.453 278 K N 3.466 123.872 120.400 0.010 0.000 2.379 278 K HA 0.371 4.691 4.320 0.001 0.000 0.284 278 K C -0.512 176.095 176.600 0.012 0.000 1.044 278 K CA -0.144 56.147 56.287 0.008 0.000 0.974 278 K CB 1.123 33.624 32.500 0.002 0.000 0.962 278 K HN 0.489 nan 8.250 nan 0.000 0.474 279 V N 4.503 124.426 119.914 0.016 0.000 2.260 279 V HA 0.057 4.178 4.120 0.001 0.000 0.263 279 V C -0.234 175.874 176.094 0.023 0.000 1.036 279 V CA -0.418 61.894 62.300 0.019 0.000 0.874 279 V CB 0.364 32.201 31.823 0.023 0.000 1.116 279 V HN 0.899 nan 8.190 nan 0.000 0.454 280 D N 1.470 121.885 120.400 0.024 0.000 2.539 280 D HA 0.138 4.779 4.640 0.001 0.000 0.232 280 D C 1.327 177.651 176.300 0.039 0.000 1.256 280 D CA 0.385 54.412 54.000 0.046 0.000 0.810 280 D CB 0.619 41.461 40.800 0.070 0.000 1.090 280 D HN 0.578 nan 8.370 nan 0.000 0.519 281 G N 0.692 109.489 108.800 -0.005 0.000 2.258 281 G HA2 -0.088 3.872 3.960 0.001 0.000 0.274 281 G HA3 -0.088 3.872 3.960 0.001 0.000 0.274 281 G C 1.268 176.136 174.900 -0.053 0.000 1.021 281 G CA 0.808 45.867 45.100 -0.068 0.000 0.798 281 G HN 1.447 nan 8.290 nan 0.000 0.507 282 G N -2.004 106.791 108.800 -0.009 0.000 2.159 282 G HA2 -0.306 3.655 3.960 0.001 0.000 0.256 282 G HA3 -0.306 3.655 3.960 0.001 0.000 0.256 282 G C 0.928 175.871 174.900 0.072 0.000 0.977 282 G CA 1.167 46.270 45.100 0.004 0.000 0.652 282 G HN 1.388 nan 8.290 nan 0.000 0.531 283 Y N 2.568 122.833 120.300 -0.059 0.000 2.224 283 Y HA -0.132 4.418 4.550 0.001 0.000 0.289 283 Y C 2.824 178.699 175.900 -0.042 0.000 1.146 283 Y CA 2.236 60.305 58.100 -0.051 0.000 1.182 283 Y CB -0.537 37.891 38.460 -0.052 0.000 0.983 283 Y HN 0.639 nan 8.280 nan 0.000 0.524 284 S N -0.703 114.946 115.700 -0.085 0.000 2.547 284 S HA -0.097 4.373 4.470 0.001 0.000 0.235 284 S C 1.681 176.212 174.600 -0.115 0.000 0.980 284 S CA 1.033 59.138 58.200 -0.160 0.000 0.941 284 S CB -0.899 62.246 63.200 -0.092 0.000 0.763 284 S HN 0.491 nan 8.310 nan 0.000 0.532 285 L N 2.012 123.194 121.223 -0.068 0.000 2.558 285 L HA 0.140 4.480 4.340 0.001 0.000 0.225 285 L C 1.457 178.296 176.870 -0.052 0.000 1.128 285 L CA 0.351 55.161 54.840 -0.049 0.000 0.868 285 L CB -0.980 41.063 42.059 -0.027 0.000 1.006 285 L HN 0.427 nan 8.230 nan 0.000 0.454 286 T N -0.349 114.161 114.554 -0.073 0.000 2.849 286 T HA 0.491 4.841 4.350 0.001 0.000 0.284 286 T C 0.059 174.712 174.700 -0.079 0.000 1.004 286 T CA -0.733 61.336 62.100 -0.053 0.000 1.021 286 T CB 1.482 70.348 68.868 -0.002 0.000 1.013 286 T HN 0.353 nan 8.240 nan 0.000 0.527 287 R N 0.143 120.617 120.500 -0.044 0.000 2.808 287 R HA 0.783 5.123 4.340 0.001 0.000 0.272 287 R C -0.341 175.947 176.300 -0.019 0.000 0.995 287 R CA -1.244 54.831 56.100 -0.041 0.000 0.917 287 R CB 1.260 31.542 30.300 -0.029 0.000 1.217 287 R HN 0.780 nan 8.270 nan 0.000 0.471 288 A N 0.000 122.810 122.820 -0.017 0.000 2.254 288 A HA 0.000 4.320 4.320 0.001 0.000 0.244 288 A CA 0.000 52.037 52.037 0.000 0.000 0.836 288 A CB 0.000 19.000 19.000 0.000 0.000 0.831 288 A HN 0.000 nan 8.150 nan 0.000 0.486