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 2acu_1_A DATA FIRST_RESID 1 DATA SEQUENCE ASRLLLNNGA KMPILGLGTW KSPPGQVTEA VKVAIDVGYR HIDCAHVHQN DATA SEQUENCE ENEVGVAIQE KLREQVVKRE ELFIVSKLWC TYHEKGLVKG ACQKTLSDLK DATA SEQUENCE LDYLDLYLIH WPTGFKPGKE FFPLDESGNV VPSDTNILDT WAAMEELVDE DATA SEQUENCE GLVKAIGISN FNHLQVEMIL NKPGLKYKPA VNQIECHPYL TQEKLIQYCQ DATA SEQUENCE SKGIVVTAYS PLGSPDRPWA KPEDPSLLED PRIKAIAAKH NKTTAQVLIR DATA SEQUENCE FPMQRNLVVI PKSVTPERIA ENFKVFDFEL SSQDMTTLLS YNRNWRVCAL DATA SEQUENCE LSCTSHKDYP FHEEF 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.602 177.584 0.030 0.000 1.274 1 A CA 0.000 52.035 52.037 -0.004 0.000 0.836 1 A CB 0.000 18.985 19.000 -0.025 0.000 0.831 2 S N -0.565 115.121 115.700 -0.022 0.000 2.520 2 S HA 0.431 4.901 4.470 -0.000 0.000 0.219 2 S C 0.551 175.142 174.600 -0.014 0.000 1.028 2 S CA 0.199 58.378 58.200 -0.035 0.000 0.921 2 S CB 0.068 63.126 63.200 -0.238 0.000 0.844 2 S HN 0.604 nan 8.310 nan 0.000 0.495 3 R N 0.395 120.874 120.500 -0.035 0.000 2.673 3 R HA 0.614 4.954 4.340 -0.000 0.000 0.281 3 R C -1.536 174.727 176.300 -0.062 0.000 0.991 3 R CA -0.590 55.476 56.100 -0.058 0.000 0.896 3 R CB 1.829 32.094 30.300 -0.060 0.000 1.201 3 R HN 0.186 nan 8.270 nan 0.000 0.457 4 L N 2.688 123.858 121.223 -0.089 0.000 2.334 4 L HA 0.467 4.806 4.340 -0.000 0.000 0.275 4 L C -0.032 176.790 176.870 -0.079 0.000 1.036 4 L CA -0.974 53.820 54.840 -0.078 0.000 0.807 4 L CB 1.327 43.337 42.059 -0.081 0.000 1.231 4 L HN 0.366 nan 8.230 nan 0.000 0.438 5 L N 3.697 124.890 121.223 -0.051 0.000 2.331 5 L HA 0.378 4.718 4.340 -0.000 0.000 0.278 5 L C -0.364 176.490 176.870 -0.027 0.000 1.106 5 L CA -0.206 54.614 54.840 -0.032 0.000 0.824 5 L CB 0.990 43.036 42.059 -0.022 0.000 1.142 5 L HN 0.528 nan 8.230 nan 0.000 0.443 6 L N 3.994 125.213 121.223 -0.007 0.000 2.358 6 L HA 0.290 4.630 4.340 -0.000 0.000 0.268 6 L C 1.540 178.423 176.870 0.022 0.000 1.032 6 L CA -0.603 54.243 54.840 0.011 0.000 0.805 6 L CB 1.213 43.301 42.059 0.049 0.000 1.253 6 L HN 0.652 nan 8.230 nan 0.000 0.452 7 N N 0.328 119.046 118.700 0.030 0.000 2.609 7 N HA -0.162 4.578 4.740 -0.000 0.000 0.190 7 N C 0.475 176.013 175.510 0.048 0.000 1.157 7 N CA 0.853 53.925 53.050 0.035 0.000 0.918 7 N CB -0.378 38.133 38.487 0.040 0.000 0.978 7 N HN 0.772 nan 8.380 nan 0.000 0.448 8 N N -1.273 117.455 118.700 0.046 0.000 2.230 8 N HA 0.210 4.950 4.740 -0.000 0.000 0.202 8 N C 1.075 176.599 175.510 0.023 0.000 1.119 8 N CA 0.123 53.194 53.050 0.035 0.000 0.851 8 N CB 0.748 39.242 38.487 0.012 0.000 0.990 8 N HN 0.129 nan 8.380 nan 0.000 0.497 9 G N -0.442 108.373 108.800 0.025 0.000 2.217 9 G HA2 -0.288 3.671 3.960 -0.000 0.000 0.246 9 G HA3 -0.288 3.671 3.960 -0.000 0.000 0.246 9 G C 0.273 175.188 174.900 0.025 0.000 0.990 9 G CA 0.010 45.121 45.100 0.018 0.000 0.627 9 G HN 0.730 nan 8.290 nan 0.000 0.522 10 A N -0.126 122.722 122.820 0.047 0.000 2.304 10 A HA 0.758 5.078 4.320 -0.000 0.000 0.271 10 A C 0.281 177.909 177.584 0.072 0.000 1.091 10 A CA 0.299 52.386 52.037 0.083 0.000 0.812 10 A CB 0.570 19.659 19.000 0.149 0.000 1.056 10 A HN 0.399 nan 8.150 nan 0.000 0.489 11 K N 0.417 120.859 120.400 0.070 0.000 2.221 11 K HA 0.532 4.852 4.320 -0.000 0.000 0.258 11 K C -0.724 175.807 176.600 -0.114 0.000 0.944 11 K CA -0.037 56.241 56.287 -0.014 0.000 0.823 11 K CB 1.979 34.472 32.500 -0.011 0.000 1.113 11 K HN 0.747 nan 8.250 nan 0.000 0.431 12 M N 4.177 123.585 119.600 -0.321 0.000 2.243 12 M HA 0.415 4.895 4.480 -0.000 0.000 0.324 12 M C -2.559 173.473 176.300 -0.447 0.000 1.031 12 M CA -2.096 52.722 55.300 -0.804 0.000 0.949 12 M CB 1.677 33.676 32.600 -1.002 0.000 1.615 12 M HN 0.227 nan 8.290 nan 0.000 0.430 13 P HA 0.058 nan 4.420 nan 0.000 0.267 13 P C 0.321 177.650 177.300 0.047 0.000 1.209 13 P CA 0.279 63.347 63.100 -0.053 0.000 0.763 13 P CB 0.421 32.179 31.700 0.097 0.000 0.816 14 I N 3.269 123.876 120.570 0.061 0.000 2.614 14 I HA -0.097 4.073 4.170 -0.000 0.000 0.258 14 I C 0.461 176.643 176.117 0.109 0.000 1.189 14 I CA 0.818 62.157 61.300 0.066 0.000 1.462 14 I CB 0.201 38.231 38.000 0.051 0.000 1.092 14 I HN 0.199 nan 8.210 nan 0.000 0.442 15 L N 0.582 121.904 121.223 0.164 0.000 2.322 15 L HA 0.702 5.042 4.340 -0.000 0.000 0.281 15 L C -0.029 176.931 176.870 0.151 0.000 1.014 15 L CA -0.094 54.816 54.840 0.118 0.000 0.815 15 L CB 1.348 43.445 42.059 0.064 0.000 1.247 15 L HN -0.038 nan 8.230 nan 0.000 0.421 16 G N 3.703 112.505 108.800 0.004 0.000 2.658 16 G HA2 0.542 4.502 3.960 -0.000 0.000 0.292 16 G HA3 0.542 4.502 3.960 -0.000 0.000 0.292 16 G C -2.084 172.869 174.900 0.088 0.000 1.320 16 G CA -0.772 44.201 45.100 -0.212 0.000 0.933 16 G HN 0.597 nan 8.290 nan 0.000 0.476 17 L N 1.429 122.704 121.223 0.087 0.000 2.272 17 L HA 0.707 5.047 4.340 -0.000 0.000 0.289 17 L C 0.802 177.682 176.870 0.018 0.000 1.032 17 L CA -0.239 54.623 54.840 0.037 0.000 0.810 17 L CB 0.867 42.835 42.059 -0.152 0.000 1.205 17 L HN 0.655 nan 8.230 nan 0.000 0.422 18 G N 1.994 110.825 108.800 0.051 0.000 2.503 18 G HA2 0.426 4.386 3.960 -0.000 0.000 0.257 18 G HA3 0.426 4.386 3.960 -0.000 0.000 0.257 18 G C 0.342 175.281 174.900 0.065 0.000 1.214 18 G CA 0.293 45.447 45.100 0.091 0.000 0.839 18 G HN 0.777 nan 8.290 nan 0.000 0.559 19 T N -2.804 111.811 114.554 0.102 0.000 3.209 19 T HA 0.076 4.426 4.350 -0.000 0.000 0.295 19 T C -0.126 174.466 174.700 -0.180 0.000 0.977 19 T CA -0.542 61.576 62.100 0.031 0.000 0.922 19 T CB -0.147 68.804 68.868 0.137 0.000 1.152 19 T HN 0.454 nan 8.240 nan 0.000 0.527 20 W N 3.581 124.552 121.300 -0.549 0.000 2.304 20 W HA 0.508 5.168 4.660 -0.001 0.000 0.313 20 W C 0.448 176.775 176.519 -0.319 0.000 1.323 20 W CA -0.624 56.255 57.345 -0.777 0.000 1.223 20 W CB 0.054 29.216 29.460 -0.498 0.000 1.237 20 W HN 0.388 nan 8.180 nan 0.000 0.535 21 K N 2.462 122.539 120.400 -0.538 0.000 3.493 21 K HA -0.149 4.171 4.320 -0.000 0.000 0.295 21 K C -0.024 176.406 176.600 -0.284 0.000 1.356 21 K CA 0.771 56.733 56.287 -0.542 0.000 0.942 21 K CB -1.803 30.197 32.500 -0.833 0.000 1.365 21 K HN 0.357 nan 8.250 nan 0.000 0.472 22 S N 2.283 117.868 115.700 -0.191 0.000 2.439 22 S HA 0.301 4.770 4.470 -0.000 0.000 0.282 22 S C -2.223 172.336 174.600 -0.068 0.000 1.170 22 S CA -1.027 57.105 58.200 -0.114 0.000 1.054 22 S CB 0.919 64.073 63.200 -0.078 0.000 0.956 22 S HN -0.015 nan 8.310 nan 0.000 0.490 23 P HA 0.191 nan 4.420 nan 0.000 0.271 23 P C -2.031 175.258 177.300 -0.019 0.000 1.218 23 P CA -1.376 61.699 63.100 -0.040 0.000 0.780 23 P CB 0.099 31.772 31.700 -0.044 0.000 0.901 24 P HA -0.096 nan 4.420 nan 0.000 0.219 24 P C 1.250 178.551 177.300 0.002 0.000 1.146 24 P CA 1.597 64.703 63.100 0.009 0.000 0.808 24 P CB -0.182 31.528 31.700 0.017 0.000 0.779 25 G N -1.286 107.510 108.800 -0.006 0.000 3.042 25 G HA2 -0.063 3.896 3.960 -0.000 0.000 0.212 25 G HA3 -0.063 3.896 3.960 -0.000 0.000 0.212 25 G C 1.210 176.101 174.900 -0.015 0.000 1.166 25 G CA 0.108 45.203 45.100 -0.009 0.000 0.767 25 G HN 0.280 nan 8.290 nan 0.000 0.546 26 Q N -0.963 118.824 119.800 -0.020 0.000 2.288 26 Q HA 0.182 4.522 4.340 -0.000 0.000 0.256 26 Q C 2.150 178.133 176.000 -0.028 0.000 0.835 26 Q CA -0.077 55.710 55.803 -0.026 0.000 0.958 26 Q CB 0.697 29.414 28.738 -0.035 0.000 1.125 26 Q HN 0.250 nan 8.270 nan 0.000 0.513 27 V N 0.813 120.714 119.914 -0.023 0.000 2.626 27 V HA -0.187 3.932 4.120 -0.000 0.000 0.252 27 V C 1.797 177.880 176.094 -0.018 0.000 1.067 27 V CA 2.098 64.385 62.300 -0.021 0.000 1.081 27 V CB -0.126 31.694 31.823 -0.005 0.000 0.686 27 V HN 0.374 nan 8.190 nan 0.000 0.468 28 T N -0.144 114.403 114.554 -0.012 0.000 2.737 28 T HA -0.164 4.186 4.350 -0.000 0.000 0.265 28 T C 1.800 176.488 174.700 -0.019 0.000 1.038 28 T CA 1.758 63.852 62.100 -0.010 0.000 1.144 28 T CB -0.180 68.685 68.868 -0.006 0.000 0.866 28 T HN 0.473 nan 8.240 nan 0.000 0.434 29 E N 1.105 121.292 120.200 -0.022 0.000 2.204 29 E HA 0.088 4.438 4.350 -0.000 0.000 0.194 29 E C 2.126 178.702 176.600 -0.040 0.000 0.989 29 E CA 0.918 57.302 56.400 -0.027 0.000 0.824 29 E CB -0.442 29.244 29.700 -0.024 0.000 0.756 29 E HN 0.441 nan 8.360 nan 0.000 0.477 30 A N -0.213 122.578 122.820 -0.048 0.000 1.873 30 A HA -0.125 4.195 4.320 -0.000 0.000 0.215 30 A C 2.422 179.947 177.584 -0.097 0.000 1.186 30 A CA 1.575 53.569 52.037 -0.072 0.000 0.616 30 A CB -0.662 18.295 19.000 -0.072 0.000 0.823 30 A HN 0.178 nan 8.150 nan 0.000 0.442 31 V N -0.064 119.807 119.914 -0.072 0.000 2.427 31 V HA -0.225 3.895 4.120 -0.000 0.000 0.248 31 V C 2.419 178.479 176.094 -0.057 0.000 1.051 31 V CA 2.245 64.503 62.300 -0.070 0.000 1.048 31 V CB -0.645 31.160 31.823 -0.029 0.000 0.666 31 V HN 0.524 nan 8.190 nan 0.000 0.456 32 K N -0.222 120.153 120.400 -0.042 0.000 2.026 32 K HA -0.132 4.187 4.320 -0.000 0.000 0.208 32 K C 2.084 178.661 176.600 -0.039 0.000 1.048 32 K CA 1.438 57.707 56.287 -0.030 0.000 0.929 32 K CB -0.412 32.075 32.500 -0.023 0.000 0.713 32 K HN 0.293 nan 8.250 nan 0.000 0.439 33 V N 1.355 121.237 119.914 -0.052 0.000 2.295 33 V HA -0.299 3.820 4.120 -0.000 0.000 0.246 33 V C 2.313 178.361 176.094 -0.077 0.000 1.049 33 V CA 2.057 64.324 62.300 -0.056 0.000 1.024 33 V CB -0.798 30.992 31.823 -0.056 0.000 0.648 33 V HN 0.404 nan 8.190 nan 0.000 0.447 34 A N 0.160 122.886 122.820 -0.157 0.000 1.869 34 A HA -0.274 4.046 4.320 -0.000 0.000 0.218 34 A C 2.182 179.762 177.584 -0.007 0.000 1.203 34 A CA 2.500 54.376 52.037 -0.269 0.000 0.638 34 A CB -0.726 17.954 19.000 -0.533 0.000 0.831 34 A HN 0.511 nan 8.150 nan 0.000 0.450 35 I N -0.358 120.211 120.570 -0.002 0.000 2.264 35 I HA -0.252 3.917 4.170 -0.000 0.000 0.248 35 I C 1.888 178.011 176.117 0.010 0.000 1.111 35 I CA 1.574 62.900 61.300 0.043 0.000 1.382 35 I CB -0.537 37.481 38.000 0.029 0.000 1.060 35 I HN 0.293 nan 8.210 nan 0.000 0.418 36 D N 0.470 120.860 120.400 -0.016 0.000 2.117 36 D HA -0.122 4.518 4.640 -0.000 0.000 0.197 36 D C 2.258 178.516 176.300 -0.071 0.000 0.987 36 D CA 1.091 55.072 54.000 -0.032 0.000 0.829 36 D CB -0.190 40.593 40.800 -0.029 0.000 0.961 36 D HN 0.133 nan 8.370 nan 0.000 0.460 37 V N -0.400 119.465 119.914 -0.083 0.000 2.913 37 V HA 0.031 4.151 4.120 -0.000 0.000 0.260 37 V C 1.811 177.578 176.094 -0.545 0.000 1.098 37 V CA 1.428 63.604 62.300 -0.207 0.000 1.121 37 V CB -0.040 31.738 31.823 -0.075 0.000 0.714 37 V HN 0.476 nan 8.190 nan 0.000 0.487 38 G N -2.129 106.483 108.800 -0.313 0.000 2.192 38 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.193 38 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.193 38 G C -0.076 174.807 174.900 -0.028 0.000 0.999 38 G CA -0.359 44.544 45.100 -0.328 0.000 0.659 38 G HN 0.380 nan 8.290 nan 0.000 0.503 39 Y N 0.777 121.044 120.300 -0.055 0.000 2.597 39 Y HA 0.498 5.048 4.550 -0.000 0.000 0.336 39 Y C 1.734 177.713 175.900 0.133 0.000 1.216 39 Y CA 0.233 58.426 58.100 0.155 0.000 1.463 39 Y CB 0.608 39.141 38.460 0.121 0.000 1.303 39 Y HN 0.021 nan 8.280 nan 0.000 0.576 40 R N 1.308 122.009 120.500 0.335 0.000 2.566 40 R HA 0.086 4.425 4.340 -0.000 0.000 0.388 40 R C -0.854 175.660 176.300 0.357 0.000 0.989 40 R CA -0.112 56.151 56.100 0.271 0.000 1.164 40 R CB 0.078 30.500 30.300 0.205 0.000 1.459 40 R HN 0.801 nan 8.270 nan 0.000 0.553 41 H N 0.354 119.585 119.070 0.269 0.000 2.840 41 H HA 0.390 4.946 4.556 -0.001 0.000 0.340 41 H C -1.102 174.382 175.328 0.261 0.000 1.004 41 H CA -0.612 55.605 56.048 0.282 0.000 1.288 41 H CB 1.323 31.217 29.762 0.219 0.000 1.607 41 H HN -0.169 nan 8.280 nan 0.000 0.522 42 I N 4.267 125.066 120.570 0.381 0.000 2.406 42 I HA 0.089 4.259 4.170 -0.000 0.000 0.290 42 I C -0.279 175.979 176.117 0.234 0.000 0.999 42 I CA -0.549 60.863 61.300 0.187 0.000 1.124 42 I CB 1.432 39.515 38.000 0.139 0.000 1.289 42 I HN 0.720 nan 8.210 nan 0.000 0.441 43 D N 5.466 125.948 120.400 0.137 0.000 2.347 43 D HA 0.394 5.034 4.640 -0.000 0.000 0.235 43 D C -0.574 175.846 176.300 0.199 0.000 1.149 43 D CA 0.126 54.240 54.000 0.190 0.000 0.850 43 D CB 0.716 41.610 40.800 0.157 0.000 1.061 43 D HN 0.465 nan 8.370 nan 0.000 0.487 44 C N 2.793 122.179 119.300 0.144 0.000 2.564 44 C HA 1.037 5.497 4.460 -0.000 0.000 0.381 44 C C -0.125 174.758 174.990 -0.177 0.000 1.297 44 C CA -0.576 58.497 59.018 0.091 0.000 1.846 44 C CB 0.923 28.714 27.740 0.085 0.000 2.198 44 C HN 0.788 nan 8.230 nan 0.000 0.507 45 A N -0.951 121.614 122.820 -0.424 0.000 2.565 45 A HA 0.535 4.855 4.320 -0.000 0.000 0.298 45 A C -0.055 177.405 177.584 -0.207 0.000 1.062 45 A CA -0.271 51.502 52.037 -0.441 0.000 0.723 45 A CB 0.057 18.585 19.000 -0.786 0.000 1.282 45 A HN 1.050 nan 8.150 nan 0.000 0.400 46 H N 1.691 120.711 119.070 -0.082 0.000 2.353 46 H HA -0.138 4.418 4.556 -0.001 0.000 0.298 46 H C 1.648 176.904 175.328 -0.120 0.000 1.103 46 H CA 3.224 59.252 56.048 -0.034 0.000 1.293 46 H CB 0.294 30.064 29.762 0.013 0.000 1.372 46 H HN 0.526 nan 8.280 nan 0.000 0.501 47 V N 0.723 120.387 119.914 -0.417 0.000 2.867 47 V HA -0.221 3.899 4.120 -0.000 0.000 0.260 47 V C 1.660 177.662 176.094 -0.153 0.000 1.099 47 V CA 2.053 63.858 62.300 -0.825 0.000 1.122 47 V CB -0.676 30.356 31.823 -1.319 0.000 0.708 47 V HN 0.669 nan 8.190 nan 0.000 0.490 48 H N -0.313 118.726 119.070 -0.050 0.000 2.457 48 H HA -0.068 4.487 4.556 -0.001 0.000 0.294 48 H C 1.178 176.564 175.328 0.097 0.000 1.064 48 H CA 0.589 56.710 56.048 0.121 0.000 1.330 48 H CB 0.064 29.917 29.762 0.151 0.000 1.395 48 H HN 0.492 nan 8.280 nan 0.000 0.541 49 Q N -0.157 119.736 119.800 0.154 0.000 2.494 49 Q HA -0.230 4.110 4.340 -0.000 0.000 0.272 49 Q C -0.150 175.912 176.000 0.105 0.000 1.145 49 Q CA 0.942 56.810 55.803 0.107 0.000 0.943 49 Q CB -1.759 27.058 28.738 0.132 0.000 1.338 49 Q HN 0.869 nan 8.270 nan 0.000 0.492 50 N N -2.478 116.299 118.700 0.128 0.000 2.232 50 N HA 0.120 4.859 4.740 -0.000 0.000 0.240 50 N C 0.486 176.055 175.510 0.099 0.000 1.307 50 N CA -0.390 52.721 53.050 0.102 0.000 0.859 50 N CB 0.510 39.053 38.487 0.093 0.000 1.260 50 N HN 0.116 nan 8.380 nan 0.000 0.501 51 E N 1.250 121.513 120.200 0.106 0.000 2.153 51 E HA -0.197 4.152 4.350 -0.000 0.000 0.194 51 E C 1.257 177.896 176.600 0.065 0.000 0.988 51 E CA 0.989 57.444 56.400 0.091 0.000 0.811 51 E CB -0.069 29.691 29.700 0.100 0.000 0.746 51 E HN 0.384 nan 8.360 nan 0.000 0.466 52 N N 1.203 119.941 118.700 0.063 0.000 2.104 52 N HA -0.199 4.541 4.740 -0.000 0.000 0.190 52 N C 1.426 176.956 175.510 0.033 0.000 1.024 52 N CA 1.462 54.538 53.050 0.044 0.000 0.853 52 N CB 0.116 38.630 38.487 0.045 0.000 1.008 52 N HN 0.048 nan 8.380 nan 0.000 0.424 53 E N -0.953 119.269 120.200 0.036 0.000 2.230 53 E HA 0.039 4.388 4.350 -0.000 0.000 0.192 53 E C 1.963 178.576 176.600 0.023 0.000 0.987 53 E CA 0.229 56.644 56.400 0.025 0.000 0.841 53 E CB 0.047 29.761 29.700 0.024 0.000 0.783 53 E HN 0.114 nan 8.360 nan 0.000 0.481 54 V N 0.493 120.428 119.914 0.035 0.000 2.343 54 V HA -0.186 3.934 4.120 -0.000 0.000 0.247 54 V C 2.238 178.344 176.094 0.020 0.000 1.051 54 V CA 2.056 64.376 62.300 0.032 0.000 1.036 54 V CB -0.934 30.923 31.823 0.056 0.000 0.654 54 V HN 0.446 nan 8.190 nan 0.000 0.451 55 G N -0.442 108.369 108.800 0.018 0.000 2.448 55 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.219 55 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.219 55 G C 1.618 176.518 174.900 -0.000 0.000 1.127 55 G CA 1.122 46.224 45.100 0.004 0.000 0.766 55 G HN 0.398 nan 8.290 nan 0.000 0.552 56 V N 1.367 121.284 119.914 0.005 0.000 2.358 56 V HA -0.120 4.000 4.120 -0.000 0.000 0.246 56 V C 3.284 179.377 176.094 -0.002 0.000 1.047 56 V CA 1.950 64.251 62.300 0.001 0.000 1.035 56 V CB -0.768 31.058 31.823 0.004 0.000 0.658 56 V HN 0.458 nan 8.190 nan 0.000 0.452 57 A N -0.090 122.730 122.820 -0.001 0.000 1.902 57 A HA -0.145 4.175 4.320 -0.000 0.000 0.217 57 A C 2.188 179.770 177.584 -0.003 0.000 1.181 57 A CA 1.772 53.807 52.037 -0.004 0.000 0.623 57 A CB -0.497 18.499 19.000 -0.007 0.000 0.818 57 A HN 0.499 nan 8.150 nan 0.000 0.443 58 I N -0.977 119.592 120.570 -0.002 0.000 2.179 58 I HA -0.264 3.906 4.170 -0.000 0.000 0.242 58 I C 2.733 178.845 176.117 -0.009 0.000 1.088 58 I CA 1.361 62.659 61.300 -0.004 0.000 1.357 58 I CB -0.404 37.590 38.000 -0.010 0.000 1.051 58 I HN 0.258 nan 8.210 nan 0.000 0.409 59 Q N 0.808 120.601 119.800 -0.012 0.000 2.096 59 Q HA -0.223 4.116 4.340 -0.000 0.000 0.204 59 Q C 2.016 178.012 176.000 -0.007 0.000 0.982 59 Q CA 1.624 57.419 55.803 -0.012 0.000 0.850 59 Q CB -0.286 28.445 28.738 -0.012 0.000 0.901 59 Q HN 0.479 nan 8.270 nan 0.000 0.422 60 E N -0.450 119.747 120.200 -0.005 0.000 2.051 60 E HA -0.156 4.194 4.350 -0.000 0.000 0.192 60 E C 1.765 178.364 176.600 -0.002 0.000 0.991 60 E CA 0.818 57.215 56.400 -0.004 0.000 0.799 60 E CB 0.135 29.833 29.700 -0.004 0.000 0.748 60 E HN 0.117 nan 8.360 nan 0.000 0.449 61 K N 0.570 120.969 120.400 -0.001 0.000 2.155 61 K HA -0.061 4.258 4.320 -0.000 0.000 0.203 61 K C 2.221 178.824 176.600 0.004 0.000 1.052 61 K CA 0.531 56.819 56.287 0.002 0.000 0.948 61 K CB -0.296 32.207 32.500 0.006 0.000 0.728 61 K HN 0.188 nan 8.250 nan 0.000 0.448 62 L N 0.689 121.913 121.223 0.002 0.000 2.046 62 L HA -0.167 4.173 4.340 -0.000 0.000 0.208 62 L C 2.398 179.269 176.870 0.002 0.000 1.077 62 L CA 1.182 56.023 54.840 0.002 0.000 0.747 62 L CB -0.236 41.820 42.059 -0.005 0.000 0.896 62 L HN 0.058 nan 8.230 nan 0.000 0.432 63 R N -0.232 120.268 120.500 -0.000 0.000 2.193 63 R HA -0.094 4.246 4.340 -0.000 0.000 0.213 63 R C 1.883 178.183 176.300 0.001 0.000 1.055 63 R CA 0.670 56.770 56.100 -0.000 0.000 0.995 63 R CB -0.335 29.964 30.300 -0.002 0.000 0.893 63 R HN 0.463 nan 8.270 nan 0.000 0.459 64 E N 0.947 121.148 120.200 0.001 0.000 2.358 64 E HA -0.112 4.237 4.350 -0.000 0.000 0.195 64 E C -0.170 176.432 176.600 0.003 0.000 1.010 64 E CA 0.180 56.581 56.400 0.001 0.000 0.856 64 E CB 0.256 29.957 29.700 0.000 0.000 0.795 64 E HN 0.196 nan 8.360 nan 0.000 0.504 65 Q N -1.531 118.272 119.800 0.005 0.000 2.489 65 Q HA -0.197 4.142 4.340 -0.000 0.000 0.259 65 Q C 1.016 177.021 176.000 0.009 0.000 0.934 65 Q CA 0.451 56.259 55.803 0.007 0.000 1.131 65 Q CB -2.002 26.740 28.738 0.007 0.000 1.472 65 Q HN 0.227 nan 8.270 nan 0.000 0.560 66 V N -0.635 119.284 119.914 0.008 0.000 2.407 66 V HA -0.147 3.972 4.120 -0.000 0.000 0.248 66 V C 1.104 177.207 176.094 0.015 0.000 1.055 66 V CA 1.909 64.215 62.300 0.009 0.000 1.049 66 V CB -0.068 31.759 31.823 0.006 0.000 0.662 66 V HN 0.379 nan 8.190 nan 0.000 0.455 67 V N -3.045 116.880 119.914 0.019 0.000 2.925 67 V HA 0.526 4.646 4.120 -0.000 0.000 0.311 67 V C -0.642 175.467 176.094 0.026 0.000 1.104 67 V CA -1.543 60.773 62.300 0.028 0.000 0.954 67 V CB 1.906 33.752 31.823 0.038 0.000 1.022 67 V HN 0.076 nan 8.190 nan 0.000 0.427 68 K N 1.022 121.441 120.400 0.031 0.000 2.098 68 K HA 0.425 4.745 4.320 -0.000 0.000 0.257 68 K C 0.881 177.506 176.600 0.041 0.000 0.999 68 K CA -0.760 55.546 56.287 0.033 0.000 0.924 68 K CB 1.412 33.933 32.500 0.035 0.000 1.028 68 K HN 0.747 nan 8.250 nan 0.000 0.466 69 R N 2.074 122.598 120.500 0.040 0.000 2.096 69 R HA -0.153 4.186 4.340 -0.000 0.000 0.235 69 R C 1.672 178.022 176.300 0.082 0.000 1.127 69 R CA 1.967 58.091 56.100 0.039 0.000 0.968 69 R CB -0.164 30.155 30.300 0.032 0.000 0.861 69 R HN 0.732 nan 8.270 nan 0.000 0.440 70 E N 0.502 120.762 120.200 0.100 0.000 2.478 70 E HA -0.153 4.196 4.350 -0.000 0.000 0.198 70 E C 0.687 177.350 176.600 0.105 0.000 1.046 70 E CA 0.907 57.377 56.400 0.118 0.000 0.870 70 E CB -0.065 29.686 29.700 0.086 0.000 0.818 70 E HN 0.592 nan 8.360 nan 0.000 0.527 71 E N 0.527 120.780 120.200 0.089 0.000 2.371 71 E HA 0.127 4.477 4.350 -0.000 0.000 0.194 71 E C 0.451 177.128 176.600 0.129 0.000 1.012 71 E CA 0.056 56.513 56.400 0.095 0.000 0.860 71 E CB 0.287 30.030 29.700 0.072 0.000 0.811 71 E HN 0.248 nan 8.360 nan 0.000 0.502 72 L N 0.774 122.071 121.223 0.124 0.000 2.325 72 L HA 0.314 4.653 4.340 -0.000 0.000 0.279 72 L C -0.600 176.384 176.870 0.189 0.000 1.054 72 L CA -0.677 54.251 54.840 0.146 0.000 0.804 72 L CB 0.922 43.028 42.059 0.078 0.000 1.200 72 L HN -0.039 nan 8.230 nan 0.000 0.436 73 F N 4.529 124.530 119.950 0.086 0.000 2.434 73 F HA 0.459 4.986 4.527 -0.000 0.000 0.367 73 F C -0.468 175.384 175.800 0.088 0.000 1.093 73 F CA -0.669 57.360 58.000 0.048 0.000 1.085 73 F CB 0.592 39.571 39.000 -0.034 0.000 1.322 73 F HN 0.095 nan 8.300 nan 0.000 0.452 74 I N 6.607 127.125 120.570 -0.086 0.000 2.336 74 I HA 0.413 4.583 4.170 -0.000 0.000 0.292 74 I C -0.387 175.707 176.117 -0.040 0.000 0.991 74 I CA -0.874 60.432 61.300 0.009 0.000 1.227 74 I CB 1.219 39.173 38.000 -0.076 0.000 1.366 74 I HN 0.121 nan 8.210 nan 0.000 0.466 75 V N 5.054 125.046 119.914 0.130 0.000 2.680 75 V HA 0.700 4.820 4.120 -0.000 0.000 0.309 75 V C 0.067 176.231 176.094 0.117 0.000 1.052 75 V CA -0.374 62.008 62.300 0.136 0.000 0.908 75 V CB 2.030 34.012 31.823 0.265 0.000 1.001 75 V HN 0.911 nan 8.190 nan 0.000 0.431 76 S N 3.028 118.811 115.700 0.139 0.000 2.776 76 S HA 0.784 5.254 4.470 -0.000 0.000 0.292 76 S C -1.715 172.912 174.600 0.045 0.000 1.187 76 S CA -0.805 57.466 58.200 0.120 0.000 0.834 76 S CB 2.104 65.418 63.200 0.190 0.000 1.199 76 S HN 0.737 nan 8.310 nan 0.000 0.514 77 K N 0.880 121.234 120.400 -0.076 0.000 2.527 77 K HA 0.485 4.804 4.320 -0.000 0.000 0.260 77 K C -1.735 174.733 176.600 -0.219 0.000 0.937 77 K CA -0.787 55.301 56.287 -0.331 0.000 0.826 77 K CB 1.948 34.235 32.500 -0.355 0.000 1.359 77 K HN 0.433 nan 8.250 nan 0.000 0.434 78 L N 2.873 123.853 121.223 -0.405 0.000 2.281 78 L HA 0.298 4.638 4.340 -0.000 0.000 0.285 78 L C -0.346 176.675 176.870 0.251 0.000 1.074 78 L CA -0.098 54.702 54.840 -0.066 0.000 0.817 78 L CB 0.386 42.350 42.059 -0.158 0.000 1.168 78 L HN 0.661 nan 8.230 nan 0.000 0.434 79 W N 5.717 127.137 121.300 0.200 0.000 2.129 79 W HA 0.119 4.779 4.660 -0.001 0.000 0.349 79 W C 0.705 177.270 176.519 0.077 0.000 1.279 79 W CA -0.961 56.467 57.345 0.138 0.000 1.306 79 W CB 1.391 30.927 29.460 0.127 0.000 1.140 79 W HN 0.660 nan 8.180 nan 0.000 0.613 80 C N 1.250 119.593 119.300 -1.597 0.000 2.437 80 C HA -0.162 4.297 4.460 -0.000 0.000 0.283 80 C C 2.370 176.702 174.990 -1.096 0.000 1.424 80 C CA 1.550 59.563 59.018 -1.674 0.000 1.782 80 C CB -1.936 24.201 27.740 -2.671 0.000 1.833 80 C HN 0.716 nan 8.230 nan 0.000 0.532 81 T N -3.464 110.717 114.554 -0.622 0.000 3.129 81 T HA 0.049 4.399 4.350 -0.000 0.000 0.251 81 T C 0.519 174.897 174.700 -0.538 0.000 1.117 81 T CA 0.604 62.464 62.100 -0.400 0.000 1.034 81 T CB -0.495 68.254 68.868 -0.199 0.000 0.968 81 T HN 0.606 nan 8.240 nan 0.000 0.526 82 Y N -0.206 120.095 120.300 0.002 0.000 2.716 82 Y HA 0.402 4.952 4.550 -0.000 0.000 0.260 82 Y C 1.358 177.357 175.900 0.165 0.000 1.141 82 Y CA -1.115 57.042 58.100 0.094 0.000 1.168 82 Y CB -0.196 38.336 38.460 0.120 0.000 1.189 82 Y HN 0.219 nan 8.280 nan 0.000 0.549 83 H N -0.147 118.933 119.070 0.016 0.000 2.491 83 H HA -0.002 4.554 4.556 -0.000 0.000 0.290 83 H C 0.522 175.873 175.328 0.037 0.000 1.050 83 H CA 0.287 56.342 56.048 0.012 0.000 1.309 83 H CB -0.089 29.646 29.762 -0.046 0.000 1.392 83 H HN 0.247 nan 8.280 nan 0.000 0.554 84 E N 0.947 121.242 120.200 0.158 0.000 2.502 84 E HA -0.054 4.296 4.350 -0.000 0.000 0.261 84 E C 1.203 177.862 176.600 0.099 0.000 0.974 84 E CA 0.172 56.636 56.400 0.106 0.000 0.936 84 E CB 0.569 30.317 29.700 0.080 0.000 0.926 84 E HN 0.281 nan 8.360 nan 0.000 0.459 85 K N 1.938 122.381 120.400 0.072 0.000 2.127 85 K HA -0.200 4.120 4.320 -0.000 0.000 0.208 85 K C 1.719 178.350 176.600 0.053 0.000 1.047 85 K CA 1.498 57.817 56.287 0.053 0.000 0.927 85 K CB -0.132 32.392 32.500 0.040 0.000 0.716 85 K HN 0.647 nan 8.250 nan 0.000 0.450 86 G N 0.462 109.297 108.800 0.058 0.000 2.744 86 G HA2 -0.052 3.908 3.960 -0.000 0.000 0.211 86 G HA3 -0.052 3.908 3.960 -0.000 0.000 0.211 86 G C 1.257 176.202 174.900 0.075 0.000 1.143 86 G CA 0.031 45.164 45.100 0.055 0.000 0.788 86 G HN 0.099 nan 8.290 nan 0.000 0.534 87 L N -0.058 121.231 121.223 0.110 0.000 2.556 87 L HA 0.137 4.477 4.340 -0.000 0.000 0.226 87 L C 2.534 179.497 176.870 0.156 0.000 1.089 87 L CA -0.109 54.832 54.840 0.168 0.000 0.864 87 L CB 0.202 42.414 42.059 0.255 0.000 1.067 87 L HN 0.008 nan 8.230 nan 0.000 0.477 88 V N 0.642 120.627 119.914 0.118 0.000 2.295 88 V HA -0.312 3.807 4.120 -0.000 0.000 0.246 88 V C 2.585 178.703 176.094 0.041 0.000 1.049 88 V CA 1.952 64.311 62.300 0.099 0.000 1.024 88 V CB -0.430 31.435 31.823 0.070 0.000 0.648 88 V HN 0.428 nan 8.190 nan 0.000 0.447 89 K N 0.130 120.536 120.400 0.009 0.000 2.057 89 K HA -0.156 4.163 4.320 -0.000 0.000 0.207 89 K C 2.153 178.718 176.600 -0.058 0.000 1.049 89 K CA 1.670 57.935 56.287 -0.035 0.000 0.931 89 K CB -0.597 31.886 32.500 -0.029 0.000 0.714 89 K HN 0.504 nan 8.250 nan 0.000 0.440 90 G N 0.200 108.981 108.800 -0.032 0.000 2.422 90 G HA2 -0.227 3.732 3.960 -0.000 0.000 0.218 90 G HA3 -0.227 3.732 3.960 -0.000 0.000 0.218 90 G C 1.521 176.337 174.900 -0.140 0.000 1.146 90 G CA 0.853 45.921 45.100 -0.052 0.000 0.769 90 G HN 0.432 nan 8.290 nan 0.000 0.547 91 A N -0.191 122.504 122.820 -0.208 0.000 1.930 91 A HA -0.058 4.262 4.320 -0.000 0.000 0.217 91 A C 2.543 179.977 177.584 -0.251 0.000 1.175 91 A CA 1.666 53.441 52.037 -0.436 0.000 0.627 91 A CB -1.131 17.489 19.000 -0.633 0.000 0.815 91 A HN 0.474 nan 8.150 nan 0.000 0.443 92 C N -0.504 118.694 119.300 -0.170 0.000 2.429 92 C HA -0.139 4.321 4.460 -0.000 0.000 0.277 92 C C 2.772 177.596 174.990 -0.276 0.000 1.262 92 C CA 1.642 60.457 59.018 -0.338 0.000 1.733 92 C CB -1.374 26.099 27.740 -0.446 0.000 2.010 92 C HN 0.682 nan 8.230 nan 0.000 0.483 93 Q N 0.007 119.692 119.800 -0.191 0.000 2.167 93 Q HA -0.186 4.154 4.340 -0.000 0.000 0.202 93 Q C 2.201 178.130 176.000 -0.118 0.000 0.970 93 Q CA 1.530 57.248 55.803 -0.141 0.000 0.855 93 Q CB -0.157 28.522 28.738 -0.099 0.000 0.911 93 Q HN 0.536 nan 8.270 nan 0.000 0.438 94 K N 0.484 120.804 120.400 -0.133 0.000 2.026 94 K HA -0.098 4.221 4.320 -0.000 0.000 0.208 94 K C 1.937 178.495 176.600 -0.070 0.000 1.048 94 K CA 1.813 58.040 56.287 -0.100 0.000 0.929 94 K CB -0.643 31.760 32.500 -0.162 0.000 0.713 94 K HN -0.002 nan 8.250 nan 0.000 0.439 95 T N 1.261 115.755 114.554 -0.100 0.000 2.759 95 T HA -0.075 4.274 4.350 -0.000 0.000 0.269 95 T C 1.646 176.309 174.700 -0.062 0.000 1.042 95 T CA 1.452 63.531 62.100 -0.036 0.000 1.140 95 T CB -0.175 68.685 68.868 -0.014 0.000 0.864 95 T HN 0.135 nan 8.240 nan 0.000 0.455 96 L N 0.531 121.685 121.223 -0.115 0.000 2.093 96 L HA -0.084 4.255 4.340 -0.000 0.000 0.208 96 L C 2.825 179.650 176.870 -0.075 0.000 1.085 96 L CA 0.866 55.636 54.840 -0.116 0.000 0.755 96 L CB -0.456 41.519 42.059 -0.140 0.000 0.904 96 L HN 0.238 nan 8.230 nan 0.000 0.435 97 S N -0.233 115.434 115.700 -0.056 0.000 2.356 97 S HA -0.187 4.282 4.470 -0.000 0.000 0.223 97 S C 1.516 176.109 174.600 -0.012 0.000 1.032 97 S CA 1.463 59.644 58.200 -0.030 0.000 1.005 97 S CB -0.269 62.920 63.200 -0.020 0.000 0.867 97 S HN 0.438 nan 8.310 nan 0.000 0.449 98 D N 1.421 121.824 120.400 0.006 0.000 2.117 98 D HA -0.023 4.617 4.640 -0.000 0.000 0.197 98 D C 1.768 178.075 176.300 0.012 0.000 0.987 98 D CA 0.806 54.822 54.000 0.027 0.000 0.829 98 D CB -0.312 40.527 40.800 0.064 0.000 0.961 98 D HN 0.305 nan 8.370 nan 0.000 0.460 99 L N -0.202 121.017 121.223 -0.006 0.000 2.313 99 L HA 0.022 4.362 4.340 -0.000 0.000 0.214 99 L C 0.331 177.177 176.870 -0.040 0.000 1.119 99 L CA 0.317 55.144 54.840 -0.021 0.000 0.809 99 L CB -0.197 41.839 42.059 -0.039 0.000 0.933 99 L HN 0.006 nan 8.230 nan 0.000 0.449 100 K N 0.627 121.001 120.400 -0.045 0.000 3.181 100 K HA -0.150 4.170 4.320 -0.000 0.000 0.269 100 K C -0.763 175.793 176.600 -0.074 0.000 1.097 100 K CA 0.311 56.570 56.287 -0.047 0.000 0.783 100 K CB -1.834 30.648 32.500 -0.030 0.000 1.267 100 K HN 0.239 nan 8.250 nan 0.000 0.484 101 L N -0.147 121.012 121.223 -0.106 0.000 2.301 101 L HA 0.361 4.700 4.340 -0.000 0.000 0.264 101 L C 0.998 177.782 176.870 -0.143 0.000 1.016 101 L CA -0.841 53.899 54.840 -0.166 0.000 0.821 101 L CB 1.437 43.342 42.059 -0.257 0.000 1.346 101 L HN 0.155 nan 8.230 nan 0.000 0.429 102 D N -1.247 119.070 120.400 -0.138 0.000 2.369 102 D HA 0.083 4.723 4.640 -0.000 0.000 0.211 102 D C -0.468 175.842 176.300 0.017 0.000 1.077 102 D CA 0.242 54.214 54.000 -0.047 0.000 0.842 102 D CB 0.135 40.948 40.800 0.022 0.000 0.947 102 D HN 0.387 nan 8.370 nan 0.000 0.509 103 Y N -1.883 118.351 120.300 -0.111 0.000 2.624 103 Y HA 0.543 5.093 4.550 -0.001 0.000 0.334 103 Y C -1.868 173.936 175.900 -0.160 0.000 1.155 103 Y CA -1.632 56.382 58.100 -0.144 0.000 1.046 103 Y CB 0.704 39.083 38.460 -0.134 0.000 1.316 103 Y HN -0.226 nan 8.280 nan 0.000 0.457 104 L N 2.919 124.066 121.223 -0.125 0.000 2.360 104 L HA 0.398 4.737 4.340 -0.000 0.000 0.271 104 L C 0.416 177.258 176.870 -0.046 0.000 1.057 104 L CA -0.658 54.074 54.840 -0.180 0.000 0.803 104 L CB 1.245 43.202 42.059 -0.169 0.000 1.207 104 L HN 0.822 nan 8.230 nan 0.000 0.445 105 D N 0.962 121.212 120.400 -0.250 0.000 2.137 105 D HA 0.025 4.665 4.640 -0.000 0.000 0.202 105 D C -0.032 176.039 176.300 -0.383 0.000 0.970 105 D CA 1.426 55.157 54.000 -0.448 0.000 0.837 105 D CB 0.587 40.655 40.800 -1.220 0.000 0.981 105 D HN 0.075 nan 8.370 nan 0.000 0.475 106 L N -0.212 120.847 121.223 -0.273 0.000 2.455 106 L HA 0.354 4.694 4.340 -0.000 0.000 0.264 106 L C -1.993 174.935 176.870 0.097 0.000 0.968 106 L CA -0.923 53.901 54.840 -0.026 0.000 0.827 106 L CB 2.313 44.446 42.059 0.124 0.000 1.317 106 L HN -0.196 nan 8.230 nan 0.000 0.407 107 Y N 5.076 125.337 120.300 -0.065 0.000 2.329 107 Y HA 0.684 5.234 4.550 -0.001 0.000 0.328 107 Y C -1.515 174.356 175.900 -0.049 0.000 0.992 107 Y CA -0.959 57.101 58.100 -0.067 0.000 1.151 107 Y CB 1.361 39.764 38.460 -0.096 0.000 1.150 107 Y HN 0.537 nan 8.280 nan 0.000 0.450 108 L N 6.457 127.508 121.223 -0.288 0.000 2.334 108 L HA 0.535 4.875 4.340 -0.000 0.000 0.275 108 L C -0.225 176.447 176.870 -0.330 0.000 1.036 108 L CA -1.047 53.653 54.840 -0.233 0.000 0.807 108 L CB 1.775 43.732 42.059 -0.169 0.000 1.231 108 L HN 0.515 nan 8.230 nan 0.000 0.438 109 I N 2.489 122.955 120.570 -0.173 0.000 2.505 109 I HA -0.051 4.119 4.170 -0.000 0.000 0.287 109 I C 1.377 177.514 176.117 0.034 0.000 1.104 109 I CA -0.098 61.157 61.300 -0.075 0.000 1.387 109 I CB 0.476 38.500 38.000 0.039 0.000 1.404 109 I HN 0.671 nan 8.210 nan 0.000 0.528 110 H N 6.379 125.425 119.070 -0.040 0.000 2.357 110 H HA -0.024 4.532 4.556 -0.000 0.000 0.301 110 H C -0.520 174.659 175.328 -0.249 0.000 1.082 110 H CA 1.503 57.506 56.048 -0.076 0.000 1.342 110 H CB 0.299 30.152 29.762 0.152 0.000 1.389 110 H HN 0.546 nan 8.280 nan 0.000 0.511 111 W N -0.925 120.422 121.300 0.080 0.000 3.107 111 W HA 0.276 4.936 4.660 -0.000 0.000 0.331 111 W C -1.598 174.844 176.519 -0.129 0.000 1.204 111 W CA -1.815 55.475 57.345 -0.091 0.000 1.184 111 W CB 1.220 30.448 29.460 -0.387 0.000 1.421 111 W HN -0.152 nan 8.180 nan 0.000 0.544 112 P HA -0.029 nan 4.420 nan 0.000 0.233 112 P C 0.491 177.645 177.300 -0.243 0.000 1.167 112 P CA 0.859 63.667 63.100 -0.485 0.000 0.770 112 P CB -0.028 31.005 31.700 -1.112 0.000 0.837 113 T N -1.665 112.670 114.554 -0.365 0.000 2.794 113 T HA 0.551 4.901 4.350 -0.000 0.000 0.296 113 T C 0.671 174.891 174.700 -0.799 0.000 0.949 113 T CA -0.691 60.962 62.100 -0.746 0.000 1.101 113 T CB 1.303 69.578 68.868 -0.989 0.000 0.905 113 T HN 0.012 nan 8.240 nan 0.000 0.516 114 G N 2.678 111.223 108.800 -0.424 0.000 2.332 114 G HA2 0.573 4.533 3.960 -0.000 0.000 0.310 114 G HA3 0.573 4.533 3.960 -0.000 0.000 0.310 114 G C -0.961 173.902 174.900 -0.061 0.000 1.123 114 G CA -0.629 44.161 45.100 -0.517 0.000 0.873 114 G HN 0.572 nan 8.290 nan 0.000 0.460 115 F N 0.221 119.953 119.950 -0.364 0.000 2.523 115 F HA 0.504 5.031 4.527 -0.000 0.000 0.329 115 F C 0.756 176.453 175.800 -0.171 0.000 1.061 115 F CA -2.085 55.781 58.000 -0.223 0.000 0.967 115 F CB 1.769 40.590 39.000 -0.298 0.000 1.218 115 F HN 0.383 nan 8.300 nan 0.000 0.480 116 K N 2.993 123.454 120.400 0.101 0.000 2.511 116 K HA 0.067 4.386 4.320 -0.000 0.000 0.280 116 K C -2.499 174.106 176.600 0.008 0.000 1.008 116 K CA -0.947 55.358 56.287 0.030 0.000 1.050 116 K CB 0.185 32.693 32.500 0.014 0.000 0.889 116 K HN 0.180 nan 8.250 nan 0.000 0.484 117 P HA 0.166 nan 4.420 nan 0.000 0.269 117 P C -0.177 177.110 177.300 -0.021 0.000 1.215 117 P CA -0.096 62.964 63.100 -0.066 0.000 0.780 117 P CB 1.076 32.750 31.700 -0.043 0.000 0.898 118 G N 1.047 109.833 108.800 -0.024 0.000 2.339 118 G HA2 0.011 3.970 3.960 -0.000 0.000 0.275 118 G HA3 0.011 3.970 3.960 -0.000 0.000 0.275 118 G C -0.279 174.666 174.900 0.074 0.000 1.323 118 G CA -0.563 44.556 45.100 0.032 0.000 0.927 118 G HN 0.308 nan 8.290 nan 0.000 0.486 119 K N 0.328 120.774 120.400 0.076 0.000 2.334 119 K HA 0.245 4.564 4.320 -0.000 0.000 0.195 119 K C 0.455 177.070 176.600 0.026 0.000 1.045 119 K CA 0.307 56.640 56.287 0.076 0.000 1.004 119 K CB 0.361 32.885 32.500 0.040 0.000 0.837 119 K HN 0.362 nan 8.250 nan 0.000 0.510 120 E N 0.744 120.978 120.200 0.057 0.000 2.316 120 E HA 0.003 4.353 4.350 -0.000 0.000 0.275 120 E C 0.251 177.028 176.600 0.295 0.000 1.029 120 E CA -0.022 56.425 56.400 0.079 0.000 0.871 120 E CB 0.436 30.196 29.700 0.100 0.000 1.022 120 E HN 0.010 nan 8.360 nan 0.000 0.418 121 F N 0.822 120.916 119.950 0.240 0.000 2.186 121 F HA -0.026 4.500 4.527 -0.001 0.000 0.299 121 F C 1.029 177.078 175.800 0.415 0.000 1.090 121 F CA 0.607 58.808 58.000 0.335 0.000 1.307 121 F CB -0.141 38.923 39.000 0.106 0.000 1.019 121 F HN 0.299 nan 8.300 nan 0.000 0.489 122 F N 1.843 122.039 119.950 0.409 0.000 2.451 122 F HA 0.352 4.878 4.527 -0.001 0.000 0.367 122 F C -2.222 173.562 175.800 -0.026 0.000 1.100 122 F CA -3.113 54.963 58.000 0.126 0.000 1.171 122 F CB 0.180 39.221 39.000 0.069 0.000 1.405 122 F HN -0.265 nan 8.300 nan 0.000 0.482 123 P HA 0.168 nan 4.420 nan 0.000 0.271 123 P C -0.711 176.562 177.300 -0.045 0.000 1.216 123 P CA 0.169 63.274 63.100 0.009 0.000 0.771 123 P CB 1.416 33.115 31.700 -0.002 0.000 0.864 124 L N 2.632 123.845 121.223 -0.018 0.000 2.330 124 L HA 0.422 4.761 4.340 -0.000 0.000 0.271 124 L C 0.901 177.753 176.870 -0.031 0.000 1.013 124 L CA -1.040 53.780 54.840 -0.034 0.000 0.816 124 L CB 1.377 43.423 42.059 -0.021 0.000 1.287 124 L HN 0.362 nan 8.230 nan 0.000 0.435 125 D N -0.385 119.992 120.400 -0.038 0.000 2.478 125 D HA 0.110 4.750 4.640 -0.000 0.000 0.269 125 D C 0.818 177.103 176.300 -0.025 0.000 1.232 125 D CA -0.526 53.455 54.000 -0.032 0.000 1.059 125 D CB 0.421 41.199 40.800 -0.038 0.000 1.104 125 D HN 0.622 nan 8.370 nan 0.000 0.566 126 E N -0.276 119.911 120.200 -0.022 0.000 2.136 126 E HA -0.299 4.051 4.350 -0.000 0.000 0.208 126 E C 1.438 178.026 176.600 -0.020 0.000 1.035 126 E CA 2.451 58.840 56.400 -0.019 0.000 0.838 126 E CB -0.865 28.824 29.700 -0.018 0.000 0.748 126 E HN 0.409 nan 8.360 nan 0.000 0.459 127 S N -1.171 114.514 115.700 -0.025 0.000 2.577 127 S HA 0.453 4.923 4.470 -0.000 0.000 0.219 127 S C 1.398 175.980 174.600 -0.030 0.000 0.962 127 S CA -0.186 57.999 58.200 -0.026 0.000 0.921 127 S CB 0.449 63.633 63.200 -0.027 0.000 0.789 127 S HN 0.712 nan 8.310 nan 0.000 0.497 128 G N 1.538 110.319 108.800 -0.031 0.000 2.137 128 G HA2 -0.213 3.746 3.960 -0.000 0.000 0.237 128 G HA3 -0.213 3.746 3.960 -0.000 0.000 0.237 128 G C -0.364 174.509 174.900 -0.045 0.000 1.002 128 G CA -0.308 44.772 45.100 -0.034 0.000 0.702 128 G HN 0.507 nan 8.290 nan 0.000 0.515 129 N N -0.711 117.958 118.700 -0.052 0.000 2.472 129 N HA 0.573 5.313 4.740 -0.000 0.000 0.289 129 N C 0.356 175.813 175.510 -0.088 0.000 1.156 129 N CA -0.536 52.474 53.050 -0.068 0.000 0.940 129 N CB 1.641 40.090 38.487 -0.064 0.000 1.200 129 N HN 0.070 nan 8.380 nan 0.000 0.511 130 V N 1.251 121.091 119.914 -0.122 0.000 2.508 130 V HA 0.102 4.222 4.120 -0.000 0.000 0.281 130 V C 0.241 176.222 176.094 -0.187 0.000 1.041 130 V CA -0.556 61.616 62.300 -0.212 0.000 1.016 130 V CB 0.896 32.493 31.823 -0.377 0.000 0.984 130 V HN 0.279 nan 8.190 nan 0.000 0.478 131 V N 9.043 128.852 119.914 -0.175 0.000 2.408 131 V HA 0.243 4.362 4.120 -0.000 0.000 0.267 131 V C -1.694 174.364 176.094 -0.061 0.000 1.047 131 V CA -1.309 60.931 62.300 -0.100 0.000 0.937 131 V CB 1.124 32.909 31.823 -0.064 0.000 0.999 131 V HN 0.775 nan 8.190 nan 0.000 0.472 132 P HA 0.200 nan 4.420 nan 0.000 0.277 132 P C -0.215 177.107 177.300 0.037 0.000 1.240 132 P CA -0.179 62.956 63.100 0.058 0.000 0.798 132 P CB 1.439 33.009 31.700 -0.216 0.000 0.979 133 S N 0.543 116.296 115.700 0.089 0.000 2.632 133 S HA 0.138 4.607 4.470 -0.000 0.000 0.267 133 S C 0.863 175.475 174.600 0.020 0.000 1.276 133 S CA -0.387 57.837 58.200 0.039 0.000 0.998 133 S CB -0.045 63.173 63.200 0.030 0.000 0.953 133 S HN 0.534 nan 8.310 nan 0.000 0.547 134 D N 0.640 121.048 120.400 0.012 0.000 2.328 134 D HA 0.058 4.698 4.640 -0.000 0.000 0.221 134 D C 0.811 177.129 176.300 0.030 0.000 1.072 134 D CA -0.103 53.900 54.000 0.005 0.000 0.850 134 D CB -0.793 40.004 40.800 -0.004 0.000 0.922 134 D HN 0.465 nan 8.370 nan 0.000 0.516 135 T N -0.835 113.752 114.554 0.055 0.000 2.898 135 T HA 0.209 4.558 4.350 -0.000 0.000 0.301 135 T C 0.413 175.167 174.700 0.090 0.000 1.049 135 T CA -0.865 61.282 62.100 0.077 0.000 1.095 135 T CB 1.033 69.966 68.868 0.108 0.000 0.976 135 T HN 0.344 nan 8.240 nan 0.000 0.539 136 N N 1.689 120.437 118.700 0.081 0.000 2.457 136 N HA 0.303 5.042 4.740 -0.000 0.000 0.290 136 N C 0.903 176.463 175.510 0.083 0.000 1.232 136 N CA -1.060 52.034 53.050 0.074 0.000 0.852 136 N CB 1.652 40.168 38.487 0.048 0.000 1.313 136 N HN 0.531 nan 8.380 nan 0.000 0.522 137 I N 0.248 120.860 120.570 0.069 0.000 2.423 137 I HA -0.233 3.937 4.170 -0.000 0.000 0.254 137 I C 2.039 178.247 176.117 0.153 0.000 1.151 137 I CA 1.090 62.452 61.300 0.103 0.000 1.421 137 I CB -0.146 37.902 38.000 0.080 0.000 1.079 137 I HN 0.443 nan 8.210 nan 0.000 0.431 138 L N -0.147 121.147 121.223 0.118 0.000 2.095 138 L HA -0.134 4.206 4.340 -0.000 0.000 0.204 138 L C 2.132 179.095 176.870 0.155 0.000 1.080 138 L CA 0.892 55.820 54.840 0.147 0.000 0.759 138 L CB -0.627 41.486 42.059 0.090 0.000 0.914 138 L HN 0.215 nan 8.230 nan 0.000 0.439 139 D N -0.137 120.325 120.400 0.105 0.000 2.116 139 D HA -0.176 4.464 4.640 -0.000 0.000 0.193 139 D C 2.081 178.429 176.300 0.079 0.000 0.998 139 D CA 1.854 55.903 54.000 0.083 0.000 0.836 139 D CB -0.287 40.553 40.800 0.068 0.000 0.951 139 D HN 0.250 nan 8.370 nan 0.000 0.449 140 T N 0.077 114.679 114.554 0.081 0.000 2.821 140 T HA -0.143 4.206 4.350 -0.000 0.000 0.267 140 T C 1.636 176.368 174.700 0.054 0.000 1.046 140 T CA 0.564 62.679 62.100 0.025 0.000 1.139 140 T CB -0.234 68.575 68.868 -0.098 0.000 0.871 140 T HN 0.361 nan 8.240 nan 0.000 0.454 141 W N 1.834 123.120 121.300 -0.022 0.000 2.388 141 W HA -0.064 4.595 4.660 -0.001 0.000 0.294 141 W C 2.472 178.999 176.519 0.014 0.000 1.212 141 W CA 1.001 58.340 57.345 -0.010 0.000 1.271 141 W CB -0.283 29.178 29.460 0.001 0.000 1.126 141 W HN 0.289 nan 8.180 nan 0.000 0.535 142 A N 0.745 123.599 122.820 0.057 0.000 1.933 142 A HA -0.078 4.241 4.320 -0.000 0.000 0.218 142 A C 2.108 179.643 177.584 -0.083 0.000 1.175 142 A CA 2.292 54.319 52.037 -0.016 0.000 0.628 142 A CB -1.141 17.886 19.000 0.044 0.000 0.814 142 A HN 0.263 nan 8.150 nan 0.000 0.444 143 A N -0.696 122.082 122.820 -0.069 0.000 1.898 143 A HA -0.080 4.239 4.320 -0.000 0.000 0.216 143 A C 2.184 179.694 177.584 -0.124 0.000 1.181 143 A CA 1.797 53.795 52.037 -0.064 0.000 0.620 143 A CB -0.472 18.517 19.000 -0.019 0.000 0.819 143 A HN 0.426 nan 8.150 nan 0.000 0.442 144 M N -0.224 119.237 119.600 -0.232 0.000 2.080 144 M HA -0.182 4.297 4.480 -0.000 0.000 0.260 144 M C 1.921 178.011 176.300 -0.350 0.000 1.068 144 M CA 1.676 56.774 55.300 -0.336 0.000 1.109 144 M CB -1.625 30.593 32.600 -0.637 0.000 1.342 144 M HN 0.528 nan 8.290 nan 0.000 0.405 145 E N 0.190 120.140 120.200 -0.417 0.000 2.130 145 E HA -0.227 4.123 4.350 -0.000 0.000 0.196 145 E C 1.906 178.504 176.600 -0.003 0.000 0.998 145 E CA 1.312 57.638 56.400 -0.123 0.000 0.806 145 E CB -0.197 29.466 29.700 -0.062 0.000 0.738 145 E HN 0.601 nan 8.360 nan 0.000 0.459 146 E N 0.494 120.662 120.200 -0.053 0.000 2.118 146 E HA -0.188 4.161 4.350 -0.000 0.000 0.195 146 E C 2.160 178.729 176.600 -0.052 0.000 0.992 146 E CA 0.784 57.167 56.400 -0.028 0.000 0.804 146 E CB -0.101 29.578 29.700 -0.035 0.000 0.741 146 E HN 0.302 nan 8.360 nan 0.000 0.458 147 L N 0.425 121.593 121.223 -0.091 0.000 2.201 147 L HA -0.133 4.206 4.340 -0.000 0.000 0.212 147 L C 2.379 179.168 176.870 -0.135 0.000 1.105 147 L CA 0.423 55.197 54.840 -0.111 0.000 0.775 147 L CB -0.306 41.679 42.059 -0.123 0.000 0.913 147 L HN 0.041 nan 8.230 nan 0.000 0.440 148 V N -0.336 119.476 119.914 -0.171 0.000 2.307 148 V HA -0.246 3.873 4.120 -0.000 0.000 0.245 148 V C 1.926 177.921 176.094 -0.165 0.000 1.045 148 V CA 1.781 63.921 62.300 -0.266 0.000 1.024 148 V CB -0.429 31.038 31.823 -0.594 0.000 0.651 148 V HN 0.397 nan 8.190 nan 0.000 0.449 149 D N -0.150 120.221 120.400 -0.049 0.000 2.310 149 D HA -0.099 4.541 4.640 -0.000 0.000 0.212 149 D C 2.043 178.326 176.300 -0.028 0.000 0.965 149 D CA 0.810 54.813 54.000 0.006 0.000 0.879 149 D CB -0.028 40.814 40.800 0.070 0.000 0.921 149 D HN 0.585 nan 8.370 nan 0.000 0.510 150 E N -0.680 119.490 120.200 -0.050 0.000 2.452 150 E HA 0.212 4.562 4.350 -0.000 0.000 0.197 150 E C 1.138 177.699 176.600 -0.065 0.000 1.022 150 E CA 0.401 56.770 56.400 -0.051 0.000 0.890 150 E CB 0.744 30.414 29.700 -0.050 0.000 0.918 150 E HN 0.208 nan 8.360 nan 0.000 0.496 151 G N 1.271 110.018 108.800 -0.087 0.000 2.141 151 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.231 151 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.231 151 G C 0.695 175.547 174.900 -0.080 0.000 0.984 151 G CA 0.011 45.053 45.100 -0.098 0.000 0.660 151 G HN 0.141 nan 8.290 nan 0.000 0.525 152 L N 0.056 121.226 121.223 -0.088 0.000 2.209 152 L HA 0.417 4.757 4.340 -0.000 0.000 0.207 152 L C 1.637 178.454 176.870 -0.088 0.000 1.094 152 L CA 1.899 56.685 54.840 -0.089 0.000 0.790 152 L CB 0.144 42.119 42.059 -0.140 0.000 0.932 152 L HN 0.862 nan 8.230 nan 0.000 0.447 153 V N -5.482 114.362 119.914 -0.117 0.000 2.962 153 V HA 0.445 4.564 4.120 -0.000 0.000 0.313 153 V C 0.577 176.596 176.094 -0.126 0.000 1.099 153 V CA -0.923 61.316 62.300 -0.102 0.000 0.971 153 V CB 2.104 33.847 31.823 -0.132 0.000 1.028 153 V HN 0.025 nan 8.190 nan 0.000 0.430 154 K N 1.552 121.887 120.400 -0.108 0.000 2.242 154 K HA 0.591 4.910 4.320 -0.000 0.000 0.200 154 K C 0.594 177.097 176.600 -0.162 0.000 1.050 154 K CA 1.137 57.327 56.287 -0.161 0.000 0.981 154 K CB 0.892 33.301 32.500 -0.151 0.000 0.795 154 K HN 0.981 nan 8.250 nan 0.000 0.477 155 A N 1.590 124.344 122.820 -0.110 0.000 2.454 155 A HA 0.659 4.978 4.320 -0.000 0.000 0.302 155 A C -0.776 176.786 177.584 -0.036 0.000 1.079 155 A CA -0.894 51.102 52.037 -0.067 0.000 0.731 155 A CB 1.122 20.136 19.000 0.025 0.000 1.299 155 A HN 0.246 nan 8.150 nan 0.000 0.413 156 I N -1.033 119.528 120.570 -0.014 0.000 2.740 156 I HA 0.986 5.156 4.170 -0.000 0.000 0.303 156 I C 0.148 176.384 176.117 0.198 0.000 1.044 156 I CA -0.840 60.463 61.300 0.006 0.000 1.064 156 I CB 2.296 40.143 38.000 -0.255 0.000 1.249 156 I HN 0.830 nan 8.210 nan 0.000 0.433 157 G N 3.879 112.795 108.800 0.193 0.000 2.749 157 G HA2 0.751 4.710 3.960 -0.000 0.000 0.300 157 G HA3 0.751 4.710 3.960 -0.000 0.000 0.300 157 G C -1.224 173.704 174.900 0.047 0.000 1.352 157 G CA -0.907 44.289 45.100 0.159 0.000 0.789 157 G HN 0.965 nan 8.290 nan 0.000 0.509 158 I N -2.781 117.682 120.570 -0.179 0.000 3.042 158 I HA 0.892 5.062 4.170 -0.000 0.000 0.310 158 I C -0.862 175.105 176.117 -0.250 0.000 1.117 158 I CA -1.106 59.922 61.300 -0.454 0.000 1.003 158 I CB 2.276 39.505 38.000 -1.285 0.000 1.228 158 I HN 0.611 nan 8.210 nan 0.000 0.443 159 S N 1.736 117.363 115.700 -0.122 0.000 2.546 159 S HA 0.454 4.923 4.470 -0.000 0.000 0.272 159 S C -0.483 174.154 174.600 0.062 0.000 1.140 159 S CA -0.432 57.753 58.200 -0.026 0.000 0.920 159 S CB 0.816 63.935 63.200 -0.136 0.000 1.083 159 S HN 0.970 nan 8.310 nan 0.000 0.476 160 N N 0.942 119.668 118.700 0.044 0.000 2.747 160 N HA -0.160 4.580 4.740 -0.000 0.000 0.249 160 N C -1.277 174.298 175.510 0.107 0.000 1.107 160 N CA 0.750 53.813 53.050 0.022 0.000 0.707 160 N CB -1.455 36.741 38.487 -0.485 0.000 1.054 160 N HN 0.376 nan 8.380 nan 0.000 0.555 161 F N 1.958 121.857 119.950 -0.085 0.000 2.410 161 F HA 0.252 4.779 4.527 -0.000 0.000 0.348 161 F C 1.461 177.222 175.800 -0.065 0.000 1.106 161 F CA -1.486 56.453 58.000 -0.102 0.000 1.163 161 F CB 0.467 39.404 39.000 -0.104 0.000 1.129 161 F HN 0.094 nan 8.300 nan 0.000 0.516 162 N N 2.951 121.638 118.700 -0.023 0.000 2.381 162 N HA -0.015 4.725 4.740 -0.000 0.000 0.254 162 N C 1.294 176.705 175.510 -0.164 0.000 1.264 162 N CA -0.408 52.607 53.050 -0.058 0.000 0.942 162 N CB 0.445 38.852 38.487 -0.132 0.000 1.190 162 N HN 0.802 nan 8.380 nan 0.000 0.495 163 H N 0.327 119.174 119.070 -0.373 0.000 2.456 163 H HA -0.056 4.500 4.556 -0.000 0.000 0.296 163 H C 1.484 176.468 175.328 -0.573 0.000 1.079 163 H CA 1.038 56.685 56.048 -0.668 0.000 1.322 163 H CB -0.078 29.063 29.762 -1.036 0.000 1.388 163 H HN 0.558 nan 8.280 nan 0.000 0.538 164 L N 0.403 121.001 121.223 -1.042 0.000 2.240 164 L HA -0.094 4.246 4.340 -0.000 0.000 0.211 164 L C 2.831 179.502 176.870 -0.332 0.000 1.106 164 L CA 0.740 55.156 54.840 -0.707 0.000 0.793 164 L CB -0.163 41.514 42.059 -0.636 0.000 0.927 164 L HN 0.280 nan 8.230 nan 0.000 0.446 165 Q N -0.832 118.815 119.800 -0.254 0.000 2.083 165 Q HA -0.145 4.195 4.340 -0.000 0.000 0.198 165 Q C 2.308 178.345 176.000 0.061 0.000 0.969 165 Q CA 1.251 56.998 55.803 -0.094 0.000 0.838 165 Q CB -0.009 28.624 28.738 -0.175 0.000 0.900 165 Q HN 0.329 nan 8.270 nan 0.000 0.436 166 V N 1.320 121.264 119.914 0.051 0.000 2.295 166 V HA -0.246 3.873 4.120 -0.000 0.000 0.246 166 V C 2.151 178.255 176.094 0.018 0.000 1.049 166 V CA 1.686 64.011 62.300 0.042 0.000 1.024 166 V CB -0.554 31.367 31.823 0.162 0.000 0.648 166 V HN 0.328 nan 8.190 nan 0.000 0.447 167 E N -0.015 120.202 120.200 0.027 0.000 2.114 167 E HA -0.320 4.030 4.350 -0.000 0.000 0.199 167 E C 2.168 178.756 176.600 -0.019 0.000 1.008 167 E CA 2.250 58.679 56.400 0.048 0.000 0.810 167 E CB -0.369 29.321 29.700 -0.016 0.000 0.739 167 E HN 0.736 nan 8.360 nan 0.000 0.456 168 M N -0.165 119.401 119.600 -0.057 0.000 2.229 168 M HA -0.106 4.374 4.480 -0.000 0.000 0.264 168 M C 1.944 178.201 176.300 -0.070 0.000 1.063 168 M CA 1.389 56.656 55.300 -0.055 0.000 1.114 168 M CB -0.069 32.498 32.600 -0.056 0.000 1.387 168 M HN -0.025 nan 8.290 nan 0.000 0.420 169 I N 0.413 120.905 120.570 -0.130 0.000 2.406 169 I HA -0.206 3.964 4.170 -0.000 0.000 0.249 169 I C 2.178 178.170 176.117 -0.209 0.000 1.122 169 I CA 0.829 61.969 61.300 -0.267 0.000 1.431 169 I CB -0.383 37.255 38.000 -0.602 0.000 1.087 169 I HN 0.344 nan 8.210 nan 0.000 0.424 170 L N 0.750 121.888 121.223 -0.141 0.000 2.191 170 L HA -0.184 4.156 4.340 -0.000 0.000 0.212 170 L C 1.362 178.208 176.870 -0.039 0.000 1.103 170 L CA 1.181 55.975 54.840 -0.075 0.000 0.769 170 L CB -0.583 41.465 42.059 -0.019 0.000 0.908 170 L HN 0.382 nan 8.230 nan 0.000 0.438 171 N N -0.312 118.369 118.700 -0.031 0.000 2.230 171 N HA 0.009 4.749 4.740 -0.000 0.000 0.202 171 N C 0.406 175.909 175.510 -0.012 0.000 1.119 171 N CA 0.150 53.191 53.050 -0.014 0.000 0.851 171 N CB 0.224 38.708 38.487 -0.006 0.000 0.990 171 N HN 0.238 nan 8.380 nan 0.000 0.497 172 K N 2.545 122.934 120.400 -0.019 0.000 2.447 172 K HA 0.092 4.412 4.320 -0.000 0.000 0.281 172 K C -2.437 174.170 176.600 0.012 0.000 1.031 172 K CA -1.154 55.136 56.287 0.004 0.000 1.019 172 K CB 0.464 32.977 32.500 0.021 0.000 0.918 172 K HN -0.123 nan 8.250 nan 0.000 0.476 173 P HA 0.029 nan 4.420 nan 0.000 0.262 173 P C 0.151 177.459 177.300 0.014 0.000 1.199 173 P CA 0.547 63.653 63.100 0.011 0.000 0.763 173 P CB 0.642 32.348 31.700 0.010 0.000 0.790 174 G N 2.322 111.124 108.800 0.003 0.000 2.143 174 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.249 174 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.249 174 G C 0.003 174.900 174.900 -0.005 0.000 0.981 174 G CA -0.270 44.827 45.100 -0.005 0.000 0.665 174 G HN 0.621 nan 8.290 nan 0.000 0.528 175 L N 0.434 121.666 121.223 0.014 0.000 2.667 175 L HA 0.338 4.678 4.340 -0.000 0.000 0.278 175 L C 1.438 178.291 176.870 -0.028 0.000 1.217 175 L CA 1.901 56.765 54.840 0.040 0.000 0.935 175 L CB 0.438 42.517 42.059 0.034 0.000 1.193 175 L HN 0.309 nan 8.230 nan 0.000 0.493 176 K N 3.601 123.950 120.400 -0.085 0.000 2.240 176 K HA 0.113 4.433 4.320 -0.000 0.000 0.202 176 K C -0.551 175.734 176.600 -0.524 0.000 1.053 176 K CA 0.239 56.306 56.287 -0.367 0.000 0.973 176 K CB 0.298 32.468 32.500 -0.549 0.000 0.924 176 K HN 0.554 nan 8.250 nan 0.000 0.477 177 Y N 1.841 122.248 120.300 0.179 0.000 2.328 177 Y HA 0.335 4.884 4.550 -0.001 0.000 0.336 177 Y C -0.474 175.629 175.900 0.340 0.000 0.960 177 Y CA -1.140 57.079 58.100 0.198 0.000 1.134 177 Y CB 1.422 39.959 38.460 0.128 0.000 1.166 177 Y HN -0.216 nan 8.280 nan 0.000 0.464 178 K N 5.128 125.722 120.400 0.324 0.000 2.355 178 K HA 0.146 4.466 4.320 -0.000 0.000 0.270 178 K C -2.356 174.415 176.600 0.285 0.000 1.003 178 K CA -1.523 54.883 56.287 0.198 0.000 0.957 178 K CB 0.216 32.769 32.500 0.088 0.000 0.939 178 K HN 0.341 nan 8.250 nan 0.000 0.482 179 P HA -0.105 nan 4.420 nan 0.000 0.261 179 P C -0.479 176.867 177.300 0.077 0.000 1.183 179 P CA 0.369 63.513 63.100 0.072 0.000 0.761 179 P CB 0.924 32.454 31.700 -0.283 0.000 0.785 180 A N 3.988 126.882 122.820 0.124 0.000 1.970 180 A HA 0.156 4.475 4.320 -0.000 0.000 0.216 180 A C 0.792 178.400 177.584 0.041 0.000 1.170 180 A CA 1.180 53.265 52.037 0.080 0.000 0.645 180 A CB 0.125 19.185 19.000 0.100 0.000 0.816 180 A HN 0.443 nan 8.150 nan 0.000 0.447 181 V N -0.274 119.659 119.914 0.032 0.000 2.969 181 V HA 0.279 4.398 4.120 -0.000 0.000 0.304 181 V C -1.099 174.980 176.094 -0.025 0.000 1.192 181 V CA -0.895 61.413 62.300 0.013 0.000 0.962 181 V CB 1.974 33.822 31.823 0.042 0.000 1.045 181 V HN 0.480 nan 8.190 nan 0.000 0.428 182 N N 2.766 121.453 118.700 -0.021 0.000 2.524 182 N HA 0.349 5.088 4.740 -0.000 0.000 0.261 182 N C -0.772 174.746 175.510 0.014 0.000 0.998 182 N CA -0.429 52.603 53.050 -0.030 0.000 0.915 182 N CB 1.437 39.920 38.487 -0.005 0.000 1.187 182 N HN 0.805 nan 8.380 nan 0.000 0.507 183 Q N 5.390 125.207 119.800 0.028 0.000 2.322 183 Q HA 0.371 4.711 4.340 -0.000 0.000 0.256 183 Q C -0.713 175.372 176.000 0.142 0.000 0.960 183 Q CA -0.424 55.437 55.803 0.097 0.000 0.934 183 Q CB 0.610 29.415 28.738 0.113 0.000 1.200 183 Q HN 0.659 nan 8.270 nan 0.000 0.435 184 I N -0.350 120.245 120.570 0.042 0.000 3.042 184 I HA 0.555 4.725 4.170 -0.000 0.000 0.310 184 I C -0.635 175.032 176.117 -0.749 0.000 1.117 184 I CA -1.253 59.941 61.300 -0.176 0.000 1.003 184 I CB 2.012 39.959 38.000 -0.088 0.000 1.228 184 I HN 0.499 nan 8.210 nan 0.000 0.443 185 E N 2.284 121.766 120.200 -1.196 0.000 2.360 185 E HA 0.352 4.702 4.350 -0.000 0.000 0.269 185 E C -1.577 174.752 176.600 -0.453 0.000 1.022 185 E CA -0.270 55.455 56.400 -1.124 0.000 0.887 185 E CB 1.171 30.449 29.700 -0.704 0.000 0.990 185 E HN 0.748 nan 8.360 nan 0.000 0.426 186 C N 6.801 125.951 119.300 -0.250 0.000 2.989 186 C HA 0.469 4.929 4.460 -0.000 0.000 0.397 186 C C -1.493 173.469 174.990 -0.046 0.000 1.022 186 C CA -0.345 58.544 59.018 -0.214 0.000 1.232 186 C CB 0.408 28.052 27.740 -0.159 0.000 1.638 186 C HN 0.980 nan 8.230 nan 0.000 0.534 187 H N 2.456 121.599 119.070 0.122 0.000 2.902 187 H HA 0.387 4.943 4.556 -0.001 0.000 0.297 187 H C -2.822 172.672 175.328 0.276 0.000 1.406 187 H CA -1.044 55.130 56.048 0.210 0.000 1.134 187 H CB 0.333 30.184 29.762 0.148 0.000 1.833 187 H HN 0.104 nan 8.280 nan 0.000 0.527 188 P HA -0.096 nan 4.420 nan 0.000 0.226 188 P C 0.495 177.994 177.300 0.332 0.000 1.146 188 P CA 1.389 64.599 63.100 0.183 0.000 0.773 188 P CB -0.112 31.542 31.700 -0.076 0.000 0.772 189 Y N -2.042 118.529 120.300 0.452 0.000 2.462 189 Y HA 0.374 4.924 4.550 -0.001 0.000 0.261 189 Y C 0.957 177.007 175.900 0.250 0.000 1.146 189 Y CA -0.705 57.645 58.100 0.417 0.000 1.283 189 Y CB 0.053 38.901 38.460 0.646 0.000 1.090 189 Y HN -0.158 nan 8.280 nan 0.000 0.526 190 L N 0.339 121.600 121.223 0.063 0.000 2.490 190 L HA 0.289 4.629 4.340 -0.000 0.000 0.261 190 L C 0.780 177.567 176.870 -0.140 0.000 1.232 190 L CA 0.078 54.867 54.840 -0.086 0.000 0.892 190 L CB 0.352 42.257 42.059 -0.257 0.000 1.085 190 L HN 0.048 nan 8.230 nan 0.000 0.491 191 T N -1.851 112.704 114.554 0.002 0.000 3.067 191 T HA 0.029 4.378 4.350 -0.000 0.000 0.261 191 T C 0.625 175.303 174.700 -0.036 0.000 1.110 191 T CA 0.568 62.682 62.100 0.024 0.000 1.113 191 T CB -0.160 68.775 68.868 0.110 0.000 0.917 191 T HN 0.576 nan 8.240 nan 0.000 0.499 192 Q N 0.351 120.126 119.800 -0.041 0.000 2.475 192 Q HA -0.230 4.110 4.340 -0.000 0.000 0.280 192 Q C 0.596 176.565 176.000 -0.051 0.000 1.234 192 Q CA 0.969 56.746 55.803 -0.043 0.000 0.873 192 Q CB -1.973 26.727 28.738 -0.062 0.000 1.256 192 Q HN 0.761 nan 8.270 nan 0.000 0.475 193 E N 0.696 120.859 120.200 -0.061 0.000 2.077 193 E HA -0.169 4.181 4.350 -0.000 0.000 0.193 193 E C 1.690 178.208 176.600 -0.137 0.000 0.989 193 E CA 1.321 57.670 56.400 -0.086 0.000 0.800 193 E CB 0.050 29.706 29.700 -0.073 0.000 0.746 193 E HN 0.398 nan 8.360 nan 0.000 0.452 194 K N 0.351 120.613 120.400 -0.230 0.000 2.026 194 K HA -0.150 4.170 4.320 -0.000 0.000 0.208 194 K C 2.210 178.650 176.600 -0.266 0.000 1.048 194 K CA 0.871 56.871 56.287 -0.479 0.000 0.929 194 K CB -0.163 31.712 32.500 -1.040 0.000 0.713 194 K HN 0.053 nan 8.250 nan 0.000 0.439 195 L N 1.305 122.530 121.223 0.003 0.000 2.179 195 L HA -0.021 4.319 4.340 -0.000 0.000 0.208 195 L C 1.881 178.857 176.870 0.176 0.000 1.096 195 L CA 1.252 56.248 54.840 0.260 0.000 0.779 195 L CB -0.094 42.130 42.059 0.275 0.000 0.922 195 L HN 0.106 nan 8.230 nan 0.000 0.443 196 I N -0.955 119.647 120.570 0.054 0.000 2.252 196 I HA -0.298 3.872 4.170 -0.000 0.000 0.245 196 I C 2.462 178.583 176.117 0.007 0.000 1.102 196 I CA 1.077 62.387 61.300 0.015 0.000 1.385 196 I CB -0.164 37.810 38.000 -0.043 0.000 1.064 196 I HN 0.353 nan 8.210 nan 0.000 0.414 197 Q N -0.273 119.516 119.800 -0.018 0.000 2.061 197 Q HA -0.292 4.047 4.340 -0.000 0.000 0.204 197 Q C 2.160 178.165 176.000 0.008 0.000 0.984 197 Q CA 2.358 58.142 55.803 -0.032 0.000 0.846 197 Q CB -0.364 28.330 28.738 -0.073 0.000 0.902 197 Q HN 0.538 nan 8.270 nan 0.000 0.421 198 Y N -0.061 120.232 120.300 -0.012 0.000 2.145 198 Y HA -0.317 4.233 4.550 -0.000 0.000 0.286 198 Y C 2.193 178.121 175.900 0.046 0.000 1.145 198 Y CA 1.567 59.701 58.100 0.056 0.000 1.148 198 Y CB -0.500 38.077 38.460 0.196 0.000 0.981 198 Y HN 0.159 nan 8.280 nan 0.000 0.507 199 C N 0.642 119.992 119.300 0.083 0.000 2.446 199 C HA -0.170 4.290 4.460 -0.000 0.000 0.277 199 C C 2.606 177.538 174.990 -0.097 0.000 1.275 199 C CA 1.322 60.338 59.018 -0.004 0.000 1.727 199 C CB -1.110 26.689 27.740 0.097 0.000 2.010 199 C HN 0.628 nan 8.230 nan 0.000 0.486 200 Q N 0.910 120.670 119.800 -0.067 0.000 2.170 200 Q HA -0.158 4.182 4.340 -0.000 0.000 0.203 200 Q C 2.337 178.276 176.000 -0.102 0.000 0.976 200 Q CA 1.846 57.604 55.803 -0.075 0.000 0.858 200 Q CB -0.311 28.391 28.738 -0.061 0.000 0.907 200 Q HN 0.846 nan 8.270 nan 0.000 0.433 201 S N 0.209 115.826 115.700 -0.140 0.000 2.453 201 S HA -0.023 4.447 4.470 -0.000 0.000 0.231 201 S C 1.478 175.966 174.600 -0.187 0.000 1.005 201 S CA 0.532 58.640 58.200 -0.152 0.000 0.949 201 S CB 0.174 63.280 63.200 -0.156 0.000 0.774 201 S HN 0.087 nan 8.310 nan 0.000 0.510 202 K N 0.903 121.154 120.400 -0.247 0.000 2.387 202 K HA 0.314 4.634 4.320 -0.000 0.000 0.198 202 K C 1.233 177.761 176.600 -0.120 0.000 1.022 202 K CA 0.484 56.643 56.287 -0.212 0.000 1.128 202 K CB -0.327 31.994 32.500 -0.299 0.000 0.853 202 K HN 0.560 nan 8.250 nan 0.000 0.523 203 G N 1.889 110.631 108.800 -0.096 0.000 2.147 203 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.244 203 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.244 203 G C -0.008 174.864 174.900 -0.046 0.000 1.005 203 G CA -0.060 45.005 45.100 -0.059 0.000 0.713 203 G HN 0.317 nan 8.290 nan 0.000 0.515 204 I N 0.845 121.381 120.570 -0.055 0.000 2.339 204 I HA 0.334 4.504 4.170 -0.000 0.000 0.290 204 I C 0.830 176.930 176.117 -0.028 0.000 0.994 204 I CA -1.117 60.161 61.300 -0.035 0.000 1.191 204 I CB 1.763 39.740 38.000 -0.037 0.000 1.343 204 I HN -0.115 nan 8.210 nan 0.000 0.458 205 V N 7.559 127.461 119.914 -0.021 0.000 2.585 205 V HA 0.059 4.178 4.120 -0.000 0.000 0.296 205 V C 0.322 176.407 176.094 -0.015 0.000 1.035 205 V CA -0.225 62.060 62.300 -0.025 0.000 1.084 205 V CB 1.304 33.108 31.823 -0.032 0.000 0.953 205 V HN 0.366 nan 8.190 nan 0.000 0.483 206 V N 4.765 124.667 119.914 -0.019 0.000 2.407 206 V HA 0.340 4.460 4.120 -0.000 0.000 0.278 206 V C 0.390 176.481 176.094 -0.004 0.000 1.037 206 V CA -0.286 62.008 62.300 -0.010 0.000 0.900 206 V CB 1.744 33.554 31.823 -0.021 0.000 0.983 206 V HN 0.969 nan 8.190 nan 0.000 0.459 207 T N 4.503 119.072 114.554 0.025 0.000 2.771 207 T HA 0.588 4.937 4.350 -0.000 0.000 0.281 207 T C 0.156 174.891 174.700 0.059 0.000 0.982 207 T CA -0.239 61.897 62.100 0.060 0.000 0.978 207 T CB 1.402 70.339 68.868 0.116 0.000 0.930 207 T HN 0.867 nan 8.240 nan 0.000 0.447 208 A N 4.008 126.854 122.820 0.044 0.000 2.302 208 A HA 0.592 4.911 4.320 -0.000 0.000 0.295 208 A C -0.312 177.361 177.584 0.148 0.000 1.235 208 A CA -0.614 51.440 52.037 0.027 0.000 0.876 208 A CB -0.398 18.598 19.000 -0.006 0.000 1.133 208 A HN 0.826 nan 8.150 nan 0.000 0.533 209 Y N 0.741 121.098 120.300 0.096 0.000 2.488 209 Y HA 0.592 5.141 4.550 -0.001 0.000 0.325 209 Y C 0.537 176.549 175.900 0.187 0.000 1.204 209 Y CA -1.326 56.855 58.100 0.133 0.000 1.229 209 Y CB 0.637 39.171 38.460 0.124 0.000 1.274 209 Y HN 0.736 nan 8.280 nan 0.000 0.493 210 S N 1.843 117.878 115.700 0.560 0.000 3.711 210 S HA -0.126 4.344 4.470 -0.000 0.000 0.374 210 S C -1.677 173.104 174.600 0.301 0.000 0.969 210 S CA 0.536 58.992 58.200 0.426 0.000 1.198 210 S CB -1.206 62.312 63.200 0.530 0.000 0.903 210 S HN 0.860 nan 8.310 nan 0.000 0.493 211 P HA -0.063 nan 4.420 nan 0.000 0.220 211 P C 0.965 178.363 177.300 0.164 0.000 1.148 211 P CA 1.013 64.239 63.100 0.209 0.000 0.803 211 P CB -0.022 31.773 31.700 0.159 0.000 0.782 212 L N -2.066 119.224 121.223 0.112 0.000 2.667 212 L HA 0.397 4.737 4.340 -0.000 0.000 0.232 212 L C 1.377 178.257 176.870 0.016 0.000 1.138 212 L CA 0.420 55.295 54.840 0.059 0.000 0.921 212 L CB -0.721 41.371 42.059 0.056 0.000 1.180 212 L HN 0.060 nan 8.230 nan 0.000 0.487 213 G N -0.055 108.726 108.800 -0.031 0.000 2.136 213 G HA2 -0.332 3.628 3.960 -0.000 0.000 0.242 213 G HA3 -0.332 3.628 3.960 -0.000 0.000 0.242 213 G C 0.499 175.446 174.900 0.078 0.000 0.989 213 G CA 0.338 45.405 45.100 -0.055 0.000 0.682 213 G HN 0.318 nan 8.290 nan 0.000 0.522 214 S N -0.270 115.478 115.700 0.080 0.000 3.405 214 S HA -0.146 4.324 4.470 -0.000 0.000 0.373 214 S C 0.097 174.692 174.600 -0.009 0.000 0.939 214 S CA 1.068 59.300 58.200 0.052 0.000 1.295 214 S CB -0.236 63.045 63.200 0.136 0.000 0.919 214 S HN 0.668 nan 8.310 nan 0.000 0.535 215 P HA -0.060 nan 4.420 nan 0.000 0.225 215 P C 0.741 177.985 177.300 -0.093 0.000 1.148 215 P CA 1.343 64.434 63.100 -0.016 0.000 0.779 215 P CB -0.109 31.587 31.700 -0.006 0.000 0.780 216 D N -0.455 119.843 120.400 -0.170 0.000 2.368 216 D HA -0.029 4.610 4.640 -0.000 0.000 0.218 216 D C 0.590 176.634 176.300 -0.426 0.000 1.112 216 D CA -0.349 53.497 54.000 -0.256 0.000 0.834 216 D CB -0.618 40.027 40.800 -0.259 0.000 0.953 216 D HN 0.227 nan 8.370 nan 0.000 0.505 217 R N 0.694 120.901 120.500 -0.488 0.000 2.583 217 R HA 0.106 4.445 4.340 -0.000 0.000 0.274 217 R C -1.755 174.087 176.300 -0.763 0.000 0.998 217 R CA -0.775 54.839 56.100 -0.810 0.000 1.081 217 R CB -0.345 29.426 30.300 -0.881 0.000 0.940 217 R HN -0.179 nan 8.270 nan 0.000 0.413 218 P HA -0.156 nan 4.420 nan 0.000 0.218 218 P C 0.121 177.370 177.300 -0.085 0.000 1.146 218 P CA 1.338 64.268 63.100 -0.284 0.000 0.813 218 P CB -0.058 31.626 31.700 -0.028 0.000 0.778 219 W N -1.969 119.387 121.300 0.094 0.000 3.239 219 W HA 0.651 5.311 4.660 -0.000 0.000 0.348 219 W C 0.136 176.719 176.519 0.105 0.000 1.183 219 W CA -0.684 56.717 57.345 0.094 0.000 1.819 219 W CB -1.245 28.279 29.460 0.108 0.000 1.091 219 W HN -0.181 nan 8.180 nan 0.000 0.629 220 A N 3.026 125.857 122.820 0.020 0.000 2.540 220 A HA 0.349 4.669 4.320 -0.000 0.000 0.239 220 A C 0.509 178.168 177.584 0.124 0.000 1.061 220 A CA 0.120 52.210 52.037 0.089 0.000 0.758 220 A CB -0.014 18.983 19.000 -0.005 0.000 0.991 220 A HN 0.475 nan 8.150 nan 0.000 0.502 221 K N 1.965 122.459 120.400 0.157 0.000 2.443 221 K HA 0.627 4.946 4.320 -0.000 0.000 0.251 221 K C -2.846 173.808 176.600 0.091 0.000 0.972 221 K CA -1.933 54.422 56.287 0.114 0.000 0.833 221 K CB 1.515 34.090 32.500 0.125 0.000 1.317 221 K HN 0.169 nan 8.250 nan 0.000 0.441 222 P HA -0.059 nan 4.420 nan 0.000 0.225 222 P C 0.117 177.428 177.300 0.018 0.000 1.156 222 P CA 0.886 64.005 63.100 0.032 0.000 0.787 222 P CB 0.226 31.939 31.700 0.021 0.000 0.802 223 E N -0.472 119.743 120.200 0.024 0.000 2.153 223 E HA -0.095 4.255 4.350 -0.000 0.000 0.194 223 E C 0.575 177.159 176.600 -0.027 0.000 0.988 223 E CA 0.668 57.068 56.400 0.000 0.000 0.811 223 E CB -0.870 28.838 29.700 0.013 0.000 0.746 223 E HN 0.302 nan 8.360 nan 0.000 0.466 224 D N 1.865 122.272 120.400 0.011 0.000 2.478 224 D HA -0.011 4.629 4.640 -0.000 0.000 0.234 224 D C -2.033 174.167 176.300 -0.167 0.000 1.154 224 D CA -0.829 53.159 54.000 -0.021 0.000 0.874 224 D CB 0.143 41.050 40.800 0.179 0.000 1.198 224 D HN 0.024 nan 8.370 nan 0.000 0.455 225 P HA 0.027 nan 4.420 nan 0.000 0.268 225 P C -0.669 176.504 177.300 -0.212 0.000 1.205 225 P CA -0.265 62.569 63.100 -0.444 0.000 0.771 225 P CB 0.765 31.940 31.700 -0.876 0.000 0.858 226 S N 2.103 117.779 115.700 -0.039 0.000 2.566 226 S HA 0.283 4.752 4.470 -0.000 0.000 0.324 226 S C 1.293 175.926 174.600 0.055 0.000 1.081 226 S CA -0.739 57.480 58.200 0.032 0.000 1.105 226 S CB 0.030 63.235 63.200 0.009 0.000 0.981 226 S HN 0.320 nan 8.310 nan 0.000 0.464 227 L N 4.632 125.865 121.223 0.017 0.000 2.046 227 L HA -0.065 4.275 4.340 -0.000 0.000 0.208 227 L C 2.053 178.883 176.870 -0.067 0.000 1.077 227 L CA 1.331 56.091 54.840 -0.133 0.000 0.747 227 L CB -0.303 41.625 42.059 -0.219 0.000 0.896 227 L HN 0.664 nan 8.230 nan 0.000 0.432 228 L N -0.700 120.507 121.223 -0.027 0.000 2.450 228 L HA -0.170 4.170 4.340 -0.000 0.000 0.224 228 L C 1.322 178.182 176.870 -0.017 0.000 1.149 228 L CA 1.011 55.841 54.840 -0.016 0.000 0.816 228 L CB -0.138 41.919 42.059 -0.003 0.000 0.932 228 L HN 0.321 nan 8.230 nan 0.000 0.449 229 E N -1.585 118.604 120.200 -0.018 0.000 2.758 229 E HA 0.022 4.372 4.350 -0.000 0.000 0.215 229 E C -0.260 176.323 176.600 -0.027 0.000 0.985 229 E CA -0.233 56.155 56.400 -0.020 0.000 1.102 229 E CB 0.559 30.249 29.700 -0.015 0.000 1.042 229 E HN 0.124 nan 8.360 nan 0.000 0.480 230 D N 2.147 122.526 120.400 -0.035 0.000 2.382 230 D HA -0.015 4.625 4.640 -0.000 0.000 0.259 230 D C -1.362 174.899 176.300 -0.065 0.000 1.224 230 D CA -1.647 52.321 54.000 -0.054 0.000 0.894 230 D CB 1.282 42.037 40.800 -0.075 0.000 1.127 230 D HN 0.025 nan 8.370 nan 0.000 0.487 231 P HA -0.102 nan 4.420 nan 0.000 0.222 231 P C 1.084 178.361 177.300 -0.039 0.000 1.147 231 P CA 0.766 63.841 63.100 -0.043 0.000 0.790 231 P CB 0.393 32.070 31.700 -0.038 0.000 0.780 232 R N -0.414 120.040 120.500 -0.077 0.000 2.090 232 R HA 0.062 4.402 4.340 -0.000 0.000 0.228 232 R C 2.489 178.799 176.300 0.017 0.000 1.110 232 R CA 1.060 57.133 56.100 -0.044 0.000 0.973 232 R CB -0.597 29.589 30.300 -0.190 0.000 0.869 232 R HN 0.245 nan 8.270 nan 0.000 0.440 233 I N 0.773 121.324 120.570 -0.032 0.000 2.584 233 I HA -0.163 4.006 4.170 -0.000 0.000 0.255 233 I C 1.874 178.002 176.117 0.019 0.000 1.145 233 I CA 0.938 62.246 61.300 0.014 0.000 1.462 233 I CB -0.121 37.856 38.000 -0.038 0.000 1.102 233 I HN 0.071 nan 8.210 nan 0.000 0.433 234 K N 1.302 121.702 120.400 -0.001 0.000 2.147 234 K HA -0.120 4.200 4.320 -0.000 0.000 0.205 234 K C 2.256 178.866 176.600 0.017 0.000 1.049 234 K CA 1.486 57.776 56.287 0.004 0.000 0.936 234 K CB -0.216 32.279 32.500 -0.008 0.000 0.722 234 K HN 0.298 nan 8.250 nan 0.000 0.446 235 A N 1.716 124.549 122.820 0.022 0.000 1.898 235 A HA -0.117 4.203 4.320 -0.000 0.000 0.216 235 A C 2.132 179.742 177.584 0.043 0.000 1.181 235 A CA 1.116 53.168 52.037 0.025 0.000 0.620 235 A CB -0.499 18.518 19.000 0.028 0.000 0.819 235 A HN 0.153 nan 8.150 nan 0.000 0.442 236 I N -0.334 120.283 120.570 0.078 0.000 2.252 236 I HA -0.259 3.911 4.170 -0.000 0.000 0.245 236 I C 2.935 179.170 176.117 0.198 0.000 1.102 236 I CA 1.023 62.407 61.300 0.141 0.000 1.385 236 I CB -0.324 37.763 38.000 0.145 0.000 1.064 236 I HN 0.365 nan 8.210 nan 0.000 0.414 237 A N 0.769 123.659 122.820 0.117 0.000 1.930 237 A HA -0.099 4.220 4.320 -0.000 0.000 0.217 237 A C 2.566 180.174 177.584 0.041 0.000 1.175 237 A CA 1.605 53.693 52.037 0.086 0.000 0.627 237 A CB -0.735 18.285 19.000 0.034 0.000 0.815 237 A HN 0.410 nan 8.150 nan 0.000 0.443 238 A N 0.090 122.921 122.820 0.017 0.000 1.908 238 A HA -0.222 4.097 4.320 -0.000 0.000 0.218 238 A C 2.126 179.685 177.584 -0.042 0.000 1.181 238 A CA 2.151 54.180 52.037 -0.014 0.000 0.627 238 A CB -0.508 18.485 19.000 -0.013 0.000 0.818 238 A HN 0.570 nan 8.150 nan 0.000 0.445 239 K N -1.146 119.216 120.400 -0.063 0.000 2.103 239 K HA -0.190 4.130 4.320 -0.000 0.000 0.207 239 K C 1.308 177.721 176.600 -0.311 0.000 1.048 239 K CA 1.585 57.764 56.287 -0.179 0.000 0.930 239 K CB -0.233 32.140 32.500 -0.213 0.000 0.716 239 K HN 0.686 nan 8.250 nan 0.000 0.444 240 H N 0.543 119.593 119.070 -0.033 0.000 2.526 240 H HA 0.114 4.670 4.556 -0.000 0.000 0.274 240 H C -0.135 175.099 175.328 -0.157 0.000 0.999 240 H CA 0.120 56.121 56.048 -0.079 0.000 1.157 240 H CB 0.149 29.857 29.762 -0.090 0.000 1.407 240 H HN 0.286 nan 8.280 nan 0.000 0.568 241 N N 1.809 120.476 118.700 -0.056 0.000 2.716 241 N HA -0.172 4.568 4.740 -0.000 0.000 0.250 241 N C -0.187 175.249 175.510 -0.123 0.000 1.033 241 N CA 0.909 53.915 53.050 -0.073 0.000 0.727 241 N CB -0.385 38.065 38.487 -0.063 0.000 0.950 241 N HN 0.398 nan 8.380 nan 0.000 0.541 242 K N -0.075 120.238 120.400 -0.145 0.000 2.313 242 K HA 0.467 4.786 4.320 -0.000 0.000 0.235 242 K C 0.888 177.428 176.600 -0.100 0.000 1.035 242 K CA -0.399 55.758 56.287 -0.216 0.000 0.868 242 K CB 1.015 33.222 32.500 -0.488 0.000 1.232 242 K HN 0.210 nan 8.250 nan 0.000 0.459 243 T N -2.542 111.966 114.554 -0.076 0.000 2.849 243 T HA 0.065 4.414 4.350 -0.000 0.000 0.284 243 T C 1.458 176.155 174.700 -0.004 0.000 1.004 243 T CA 0.046 62.130 62.100 -0.027 0.000 1.021 243 T CB 0.763 69.626 68.868 -0.009 0.000 1.013 243 T HN 0.657 nan 8.240 nan 0.000 0.527 244 T N -0.957 113.600 114.554 0.006 0.000 2.915 244 T HA -0.005 4.345 4.350 -0.000 0.000 0.269 244 T C 2.235 176.953 174.700 0.029 0.000 1.071 244 T CA 0.894 63.004 62.100 0.016 0.000 1.132 244 T CB -0.851 68.019 68.868 0.003 0.000 0.878 244 T HN 0.822 nan 8.240 nan 0.000 0.479 245 A N 1.562 124.399 122.820 0.029 0.000 1.873 245 A HA -0.073 4.246 4.320 -0.000 0.000 0.215 245 A C 2.479 180.101 177.584 0.063 0.000 1.186 245 A CA 1.553 53.616 52.037 0.044 0.000 0.616 245 A CB -0.859 18.166 19.000 0.041 0.000 0.823 245 A HN 0.628 nan 8.150 nan 0.000 0.442 246 Q N -0.562 119.274 119.800 0.060 0.000 2.135 246 Q HA -0.125 4.215 4.340 -0.000 0.000 0.204 246 Q C 2.104 178.218 176.000 0.191 0.000 0.981 246 Q CA 1.631 57.491 55.803 0.096 0.000 0.856 246 Q CB -0.331 28.431 28.738 0.039 0.000 0.902 246 Q HN 0.486 nan 8.270 nan 0.000 0.425 247 V N 0.897 120.912 119.914 0.169 0.000 2.358 247 V HA -0.236 3.884 4.120 -0.000 0.000 0.246 247 V C 2.064 178.239 176.094 0.136 0.000 1.047 247 V CA 1.429 63.846 62.300 0.195 0.000 1.035 247 V CB -0.362 31.535 31.823 0.125 0.000 0.658 247 V HN 0.374 nan 8.190 nan 0.000 0.452 248 L N -0.869 120.417 121.223 0.105 0.000 2.275 248 L HA -0.114 4.226 4.340 -0.000 0.000 0.215 248 L C 2.154 179.113 176.870 0.150 0.000 1.119 248 L CA 1.357 56.273 54.840 0.128 0.000 0.790 248 L CB -0.352 41.758 42.059 0.086 0.000 0.919 248 L HN 0.314 nan 8.230 nan 0.000 0.443 249 I N -0.960 119.666 120.570 0.094 0.000 2.585 249 I HA -0.143 4.027 4.170 -0.000 0.000 0.254 249 I C 2.638 178.734 176.117 -0.035 0.000 1.129 249 I CA 0.398 61.718 61.300 0.034 0.000 1.455 249 I CB -0.083 37.919 38.000 0.004 0.000 1.111 249 I HN 0.097 nan 8.210 nan 0.000 0.433 250 R N 1.060 121.535 120.500 -0.042 0.000 2.115 250 R HA -0.178 4.162 4.340 -0.000 0.000 0.230 250 R C 2.143 178.386 176.300 -0.095 0.000 1.111 250 R CA 1.347 57.334 56.100 -0.188 0.000 0.976 250 R CB -0.710 29.355 30.300 -0.390 0.000 0.870 250 R HN 0.231 nan 8.270 nan 0.000 0.445 251 F N 2.474 122.349 119.950 -0.126 0.000 2.043 251 F HA -0.109 4.418 4.527 -0.001 0.000 0.297 251 F C -1.003 174.747 175.800 -0.083 0.000 1.121 251 F CA 1.418 59.363 58.000 -0.091 0.000 1.199 251 F CB -1.180 37.797 39.000 -0.038 0.000 0.968 251 F HN 0.086 nan 8.300 nan 0.000 0.478 252 P HA -0.214 nan 4.420 nan 0.000 0.216 252 P C 2.042 179.196 177.300 -0.243 0.000 1.150 252 P CA 2.056 64.945 63.100 -0.351 0.000 0.837 252 P CB -0.371 31.223 31.700 -0.177 0.000 0.786 253 M N -0.685 118.804 119.600 -0.185 0.000 2.149 253 M HA -0.168 4.312 4.480 -0.000 0.000 0.261 253 M C 2.267 178.470 176.300 -0.163 0.000 1.064 253 M CA 1.808 57.009 55.300 -0.165 0.000 1.102 253 M CB -0.766 31.714 32.600 -0.200 0.000 1.369 253 M HN -0.022 nan 8.290 nan 0.000 0.408 254 Q N -0.324 119.367 119.800 -0.182 0.000 2.472 254 Q HA -0.016 4.324 4.340 -0.000 0.000 0.208 254 Q C 1.022 176.929 176.000 -0.155 0.000 0.958 254 Q CA 0.482 56.193 55.803 -0.154 0.000 0.932 254 Q CB 0.192 28.848 28.738 -0.138 0.000 1.007 254 Q HN 0.479 nan 8.270 nan 0.000 0.508 255 R N 0.653 121.028 120.500 -0.209 0.000 2.426 255 R HA 0.118 4.458 4.340 -0.000 0.000 0.263 255 R C -0.226 175.984 176.300 -0.149 0.000 0.961 255 R CA -0.137 55.844 56.100 -0.198 0.000 1.086 255 R CB 0.251 30.374 30.300 -0.295 0.000 1.186 255 R HN 0.160 nan 8.270 nan 0.000 0.537 256 N N 1.021 119.645 118.700 -0.127 0.000 2.735 256 N HA -0.186 4.554 4.740 -0.000 0.000 0.248 256 N C -0.702 174.752 175.510 -0.092 0.000 1.083 256 N CA 0.995 53.987 53.050 -0.097 0.000 0.703 256 N CB -1.273 37.166 38.487 -0.080 0.000 1.005 256 N HN 0.314 nan 8.380 nan 0.000 0.550 257 L N -0.050 121.108 121.223 -0.108 0.000 2.360 257 L HA 0.498 4.838 4.340 -0.000 0.000 0.271 257 L C 0.984 177.819 176.870 -0.057 0.000 1.057 257 L CA -1.019 53.770 54.840 -0.085 0.000 0.803 257 L CB 1.308 43.300 42.059 -0.111 0.000 1.207 257 L HN -0.242 nan 8.230 nan 0.000 0.445 258 V N 2.499 122.399 119.914 -0.022 0.000 2.686 258 V HA 0.261 4.381 4.120 -0.000 0.000 0.295 258 V C 0.068 176.190 176.094 0.046 0.000 1.055 258 V CA -0.278 62.037 62.300 0.024 0.000 1.050 258 V CB 1.884 33.739 31.823 0.053 0.000 0.984 258 V HN 0.483 nan 8.190 nan 0.000 0.482 259 V N 6.596 126.543 119.914 0.054 0.000 2.709 259 V HA 0.615 4.735 4.120 -0.000 0.000 0.308 259 V C -0.327 175.810 176.094 0.072 0.000 1.062 259 V CA -0.577 61.758 62.300 0.058 0.000 0.901 259 V CB 1.972 33.805 31.823 0.017 0.000 1.003 259 V HN 0.791 nan 8.190 nan 0.000 0.425 260 I N 4.501 125.131 120.570 0.099 0.000 2.954 260 I HA 0.541 4.710 4.170 -0.000 0.000 0.312 260 I C -2.562 173.630 176.117 0.124 0.000 1.391 260 I CA -1.796 59.552 61.300 0.081 0.000 0.906 260 I CB 1.211 39.251 38.000 0.066 0.000 2.079 260 I HN 0.371 nan 8.210 nan 0.000 0.618 261 P HA 0.001 nan 4.420 nan 0.000 0.268 261 P C -0.627 176.739 177.300 0.109 0.000 1.205 261 P CA 0.100 63.277 63.100 0.129 0.000 0.771 261 P CB 1.165 32.942 31.700 0.128 0.000 0.858 262 K N 2.054 122.502 120.400 0.080 0.000 2.183 262 K HA 0.444 4.764 4.320 -0.000 0.000 0.274 262 K C -0.972 175.630 176.600 0.002 0.000 1.009 262 K CA -0.357 55.950 56.287 0.033 0.000 0.888 262 K CB 0.843 33.353 32.500 0.016 0.000 1.078 262 K HN 0.461 nan 8.250 nan 0.000 0.459 263 S N 2.382 118.067 115.700 -0.025 0.000 2.537 263 S HA 0.344 4.813 4.470 -0.000 0.000 0.270 263 S C -0.170 174.392 174.600 -0.064 0.000 1.142 263 S CA -0.595 57.583 58.200 -0.038 0.000 0.870 263 S CB 1.237 64.431 63.200 -0.010 0.000 1.112 263 S HN 0.421 nan 8.310 nan 0.000 0.466 264 V N 0.940 120.818 119.914 -0.061 0.000 3.427 264 V HA 0.461 4.581 4.120 -0.000 0.000 0.305 264 V C 0.254 176.319 176.094 -0.049 0.000 1.412 264 V CA -0.026 62.238 62.300 -0.061 0.000 1.086 264 V CB 0.062 31.847 31.823 -0.064 0.000 0.964 264 V HN 0.677 nan 8.190 nan 0.000 0.439 265 T N 3.108 117.639 114.554 -0.039 0.000 2.749 265 T HA 0.431 4.780 4.350 -0.000 0.000 0.287 265 T C -1.886 172.803 174.700 -0.017 0.000 0.970 265 T CA -0.827 61.257 62.100 -0.026 0.000 0.980 265 T CB 1.895 70.752 68.868 -0.018 0.000 0.924 265 T HN 0.122 nan 8.240 nan 0.000 0.456 266 P HA -0.153 nan 4.420 nan 0.000 0.215 266 P C 1.711 179.019 177.300 0.013 0.000 1.153 266 P CA 0.825 63.919 63.100 -0.009 0.000 0.853 266 P CB 0.250 31.944 31.700 -0.011 0.000 0.788 267 E N 0.089 120.298 120.200 0.016 0.000 2.152 267 E HA -0.153 4.197 4.350 -0.000 0.000 0.192 267 E C 1.908 178.537 176.600 0.047 0.000 0.983 267 E CA 1.039 57.457 56.400 0.030 0.000 0.818 267 E CB -0.676 29.036 29.700 0.021 0.000 0.758 267 E HN 0.289 nan 8.360 nan 0.000 0.467 268 R N 0.339 120.862 120.500 0.039 0.000 2.093 268 R HA 0.143 4.482 4.340 -0.000 0.000 0.224 268 R C 2.618 178.974 176.300 0.094 0.000 1.101 268 R CA 0.827 56.960 56.100 0.055 0.000 0.979 268 R CB -0.246 30.073 30.300 0.032 0.000 0.877 268 R HN 0.179 nan 8.270 nan 0.000 0.441 269 I N 0.765 121.378 120.570 0.073 0.000 2.264 269 I HA -0.281 3.889 4.170 -0.000 0.000 0.248 269 I C 2.528 178.804 176.117 0.265 0.000 1.111 269 I CA 1.353 62.715 61.300 0.104 0.000 1.382 269 I CB -0.275 37.698 38.000 -0.045 0.000 1.060 269 I HN 0.180 nan 8.210 nan 0.000 0.418 270 A N 0.114 123.042 122.820 0.179 0.000 1.897 270 A HA -0.223 4.097 4.320 -0.000 0.000 0.215 270 A C 2.318 180.037 177.584 0.225 0.000 1.181 270 A CA 1.578 53.735 52.037 0.200 0.000 0.620 270 A CB -0.562 18.506 19.000 0.112 0.000 0.821 270 A HN 0.494 nan 8.150 nan 0.000 0.443 271 E N 0.150 120.446 120.200 0.161 0.000 2.077 271 E HA -0.240 4.110 4.350 -0.000 0.000 0.193 271 E C 1.386 178.078 176.600 0.154 0.000 0.989 271 E CA 1.450 57.928 56.400 0.130 0.000 0.800 271 E CB -0.190 29.560 29.700 0.083 0.000 0.746 271 E HN 0.509 nan 8.360 nan 0.000 0.452 272 N N -0.097 118.720 118.700 0.196 0.000 2.381 272 N HA -0.125 4.614 4.740 -0.000 0.000 0.182 272 N C 1.238 176.856 175.510 0.179 0.000 1.025 272 N CA 0.615 53.780 53.050 0.191 0.000 0.888 272 N CB -0.331 38.305 38.487 0.249 0.000 0.965 272 N HN 0.242 nan 8.380 nan 0.000 0.438 273 F N 1.240 121.242 119.950 0.086 0.000 2.558 273 F HA 0.107 4.633 4.527 -0.001 0.000 0.298 273 F C 0.643 176.476 175.800 0.056 0.000 1.119 273 F CA 0.557 58.553 58.000 -0.007 0.000 1.451 273 F CB 0.238 39.259 39.000 0.035 0.000 1.091 273 F HN -0.210 nan 8.300 nan 0.000 0.563 274 K N 0.964 121.441 120.400 0.129 0.000 2.518 274 K HA 0.183 4.503 4.320 -0.000 0.000 0.244 274 K C 0.367 176.976 176.600 0.014 0.000 1.232 274 K CA 0.025 56.367 56.287 0.091 0.000 1.189 274 K CB 0.228 32.813 32.500 0.141 0.000 1.737 274 K HN 0.209 nan 8.250 nan 0.000 0.333 275 V N -2.640 117.149 119.914 -0.209 0.000 3.398 275 V HA 0.199 4.319 4.120 -0.000 0.000 0.298 275 V C 0.584 176.404 176.094 -0.456 0.000 1.496 275 V CA -0.148 62.014 62.300 -0.230 0.000 1.044 275 V CB -0.496 31.096 31.823 -0.384 0.000 0.880 275 V HN 0.273 nan 8.190 nan 0.000 0.443 276 F N 2.534 122.413 119.950 -0.118 0.000 2.727 276 F HA 0.298 4.825 4.527 -0.001 0.000 0.302 276 F C 1.566 177.334 175.800 -0.054 0.000 1.097 276 F CA 0.432 58.345 58.000 -0.145 0.000 1.330 276 F CB 0.246 39.122 39.000 -0.206 0.000 1.084 276 F HN 0.389 nan 8.300 nan 0.000 0.578 277 D N -0.438 120.069 120.400 0.179 0.000 2.395 277 D HA 0.100 4.740 4.640 -0.000 0.000 0.213 277 D C 0.093 176.545 176.300 0.253 0.000 1.110 277 D CA 0.006 54.118 54.000 0.187 0.000 0.835 277 D CB -0.536 40.365 40.800 0.169 0.000 0.965 277 D HN 0.225 nan 8.370 nan 0.000 0.505 278 F N -0.235 119.702 119.950 -0.021 0.000 2.715 278 F HA 0.707 5.234 4.527 -0.001 0.000 0.318 278 F C -1.725 174.038 175.800 -0.062 0.000 1.141 278 F CA -1.292 56.694 58.000 -0.024 0.000 0.950 278 F CB 1.353 40.341 39.000 -0.020 0.000 1.374 278 F HN -0.100 nan 8.300 nan 0.000 0.477 279 E N 2.061 122.174 120.200 -0.145 0.000 2.321 279 E HA 0.501 4.851 4.350 -0.000 0.000 0.278 279 E C -1.996 174.471 176.600 -0.222 0.000 0.902 279 E CA -0.955 55.251 56.400 -0.324 0.000 0.758 279 E CB 2.440 32.057 29.700 -0.139 0.000 1.213 279 E HN 0.841 nan 8.360 nan 0.000 0.426 280 L N 2.734 123.769 121.223 -0.313 0.000 2.380 280 L HA 0.203 4.543 4.340 -0.000 0.000 0.273 280 L C 0.869 177.725 176.870 -0.023 0.000 1.138 280 L CA -0.427 54.307 54.840 -0.176 0.000 0.832 280 L CB 1.007 42.984 42.059 -0.137 0.000 1.124 280 L HN 0.728 nan 8.230 nan 0.000 0.454 281 S N 0.770 116.519 115.700 0.080 0.000 2.589 281 S HA 0.023 4.493 4.470 -0.000 0.000 0.265 281 S C 1.249 175.870 174.600 0.035 0.000 1.342 281 S CA -0.200 58.041 58.200 0.069 0.000 1.005 281 S CB 1.180 64.439 63.200 0.098 0.000 0.909 281 S HN 0.734 nan 8.310 nan 0.000 0.555 282 S N 0.117 115.829 115.700 0.021 0.000 2.447 282 S HA -0.198 4.271 4.470 -0.000 0.000 0.233 282 S C 1.803 176.411 174.600 0.012 0.000 1.006 282 S CA 1.025 59.232 58.200 0.012 0.000 0.957 282 S CB -0.707 62.495 63.200 0.003 0.000 0.773 282 S HN 0.838 nan 8.310 nan 0.000 0.507 283 Q N 1.176 120.987 119.800 0.018 0.000 2.079 283 Q HA -0.163 4.177 4.340 -0.000 0.000 0.200 283 Q C 1.187 177.189 176.000 0.003 0.000 0.974 283 Q CA 1.664 57.473 55.803 0.010 0.000 0.840 283 Q CB -0.163 28.585 28.738 0.018 0.000 0.898 283 Q HN 0.519 nan 8.270 nan 0.000 0.430 284 D N 0.013 120.432 120.400 0.032 0.000 2.117 284 D HA -0.154 4.486 4.640 -0.000 0.000 0.198 284 D C 1.943 178.227 176.300 -0.028 0.000 0.982 284 D CA 1.027 55.042 54.000 0.025 0.000 0.828 284 D CB -0.055 40.802 40.800 0.095 0.000 0.967 284 D HN 0.332 nan 8.370 nan 0.000 0.464 285 M N 0.524 120.135 119.600 0.017 0.000 2.117 285 M HA -0.095 4.385 4.480 -0.000 0.000 0.262 285 M C 2.186 178.508 176.300 0.037 0.000 1.065 285 M CA 1.136 56.485 55.300 0.082 0.000 1.114 285 M CB -1.235 31.426 32.600 0.103 0.000 1.361 285 M HN -0.048 nan 8.290 nan 0.000 0.408 286 T N 0.578 115.123 114.554 -0.015 0.000 2.746 286 T HA -0.104 4.245 4.350 -0.000 0.000 0.267 286 T C 1.845 176.457 174.700 -0.146 0.000 1.039 286 T CA 1.935 64.005 62.100 -0.049 0.000 1.142 286 T CB -0.338 68.508 68.868 -0.037 0.000 0.866 286 T HN 0.409 nan 8.240 nan 0.000 0.444 287 T N 2.544 116.980 114.554 -0.196 0.000 2.708 287 T HA 0.011 4.361 4.350 -0.000 0.000 0.266 287 T C 1.996 176.224 174.700 -0.786 0.000 1.037 287 T CA 0.939 62.810 62.100 -0.382 0.000 1.146 287 T CB -0.514 68.210 68.868 -0.240 0.000 0.865 287 T HN 0.237 nan 8.240 nan 0.000 0.435 288 L N 0.320 121.201 121.223 -0.569 0.000 2.046 288 L HA -0.085 4.255 4.340 -0.000 0.000 0.208 288 L C 2.383 178.985 176.870 -0.447 0.000 1.077 288 L CA 0.676 55.119 54.840 -0.662 0.000 0.747 288 L CB -0.503 41.002 42.059 -0.923 0.000 0.896 288 L HN 0.214 nan 8.230 nan 0.000 0.432 289 L N -0.200 120.915 121.223 -0.180 0.000 2.141 289 L HA -0.154 4.186 4.340 -0.000 0.000 0.209 289 L C 2.820 179.673 176.870 -0.028 0.000 1.094 289 L CA 2.012 56.873 54.840 0.037 0.000 0.763 289 L CB -1.240 40.868 42.059 0.082 0.000 0.908 289 L HN 0.384 nan 8.230 nan 0.000 0.437 290 S N -1.774 113.822 115.700 -0.173 0.000 2.547 290 S HA -0.162 4.308 4.470 -0.000 0.000 0.235 290 S C 1.644 176.277 174.600 0.057 0.000 0.980 290 S CA 0.406 58.548 58.200 -0.097 0.000 0.941 290 S CB -0.498 62.609 63.200 -0.156 0.000 0.763 290 S HN 0.413 nan 8.310 nan 0.000 0.532 291 Y N 1.937 122.283 120.300 0.078 0.000 2.490 291 Y HA 0.372 4.922 4.550 -0.001 0.000 0.281 291 Y C 1.011 177.049 175.900 0.230 0.000 1.174 291 Y CA -1.558 56.630 58.100 0.146 0.000 1.295 291 Y CB -1.443 37.114 38.460 0.161 0.000 1.062 291 Y HN 0.370 nan 8.280 nan 0.000 0.522 292 N N 2.327 121.211 118.700 0.307 0.000 2.294 292 N HA -0.099 4.641 4.740 -0.000 0.000 0.248 292 N C 0.867 176.510 175.510 0.222 0.000 1.242 292 N CA 0.444 53.656 53.050 0.271 0.000 0.848 292 N CB 0.406 38.993 38.487 0.166 0.000 1.084 292 N HN 0.419 nan 8.380 nan 0.000 0.457 293 R N 1.049 121.687 120.500 0.230 0.000 2.544 293 R HA 0.230 4.570 4.340 -0.000 0.000 0.426 293 R C -0.540 175.871 176.300 0.184 0.000 0.943 293 R CA -0.561 55.623 56.100 0.141 0.000 1.162 293 R CB -0.586 29.720 30.300 0.010 0.000 1.588 293 R HN 0.471 nan 8.270 nan 0.000 0.563 294 N N 0.938 119.758 118.700 0.199 0.000 2.725 294 N HA -0.214 4.526 4.740 -0.000 0.000 0.251 294 N C -1.453 174.202 175.510 0.240 0.000 1.031 294 N CA 1.454 54.603 53.050 0.164 0.000 0.720 294 N CB -1.055 37.501 38.487 0.114 0.000 0.930 294 N HN 0.557 nan 8.380 nan 0.000 0.543 295 W N 1.910 123.286 121.300 0.128 0.000 2.294 295 W HA 0.355 5.015 4.660 -0.000 0.000 0.314 295 W C -0.030 176.633 176.519 0.240 0.000 1.044 295 W CA -0.828 56.619 57.345 0.171 0.000 1.284 295 W CB 0.620 30.190 29.460 0.184 0.000 1.231 295 W HN -0.007 nan 8.180 nan 0.000 0.419 296 R N 5.160 125.487 120.500 -0.287 0.000 2.312 296 R HA 0.361 4.700 4.340 -0.000 0.000 0.311 296 R C 0.493 176.476 176.300 -0.529 0.000 1.004 296 R CA -0.784 55.117 56.100 -0.332 0.000 0.902 296 R CB 1.775 31.929 30.300 -0.242 0.000 1.073 296 R HN 0.438 nan 8.270 nan 0.000 0.457 297 V N 1.205 120.903 119.914 -0.360 0.000 2.358 297 V HA -0.151 3.968 4.120 -0.000 0.000 0.246 297 V C 0.613 176.962 176.094 0.425 0.000 1.047 297 V CA 1.282 63.579 62.300 -0.005 0.000 1.035 297 V CB 0.118 32.010 31.823 0.115 0.000 0.658 297 V HN 0.823 nan 8.190 nan 0.000 0.452 298 C N 0.784 120.313 119.300 0.382 0.000 2.258 298 C HA 0.739 5.199 4.460 -0.000 0.000 0.321 298 C C 1.041 176.279 174.990 0.413 0.000 1.168 298 C CA -0.419 58.892 59.018 0.489 0.000 1.531 298 C CB -0.046 28.133 27.740 0.731 0.000 2.095 298 C HN 0.485 nan 8.230 nan 0.000 0.449 299 A N 2.441 125.407 122.820 0.244 0.000 2.538 299 A HA 0.442 4.762 4.320 -0.000 0.000 0.269 299 A C 0.748 178.571 177.584 0.399 0.000 1.231 299 A CA -0.187 52.077 52.037 0.378 0.000 0.948 299 A CB -0.180 18.934 19.000 0.190 0.000 1.110 299 A HN 1.019 nan 8.150 nan 0.000 0.529 300 L N -0.360 120.932 121.223 0.115 0.000 3.965 300 L HA -0.205 4.135 4.340 -0.000 0.000 0.476 300 L C 0.676 177.552 176.870 0.010 0.000 1.201 300 L CA 0.067 54.832 54.840 -0.125 0.000 0.710 300 L CB -1.000 40.745 42.059 -0.523 0.000 1.509 300 L HN 0.359 nan 8.230 nan 0.000 0.815 301 L N 0.175 121.352 121.223 -0.076 0.000 2.275 301 L HA -0.080 4.260 4.340 -0.000 0.000 0.215 301 L C 2.397 179.191 176.870 -0.127 0.000 1.119 301 L CA 2.031 56.818 54.840 -0.089 0.000 0.790 301 L CB -0.914 41.071 42.059 -0.125 0.000 0.919 301 L HN 0.891 nan 8.230 nan 0.000 0.443 302 S N -3.308 112.321 115.700 -0.120 0.000 2.561 302 S HA -0.072 4.398 4.470 -0.000 0.000 0.225 302 S C 1.447 175.993 174.600 -0.091 0.000 0.977 302 S CA 0.307 58.444 58.200 -0.104 0.000 0.926 302 S CB -0.655 62.485 63.200 -0.101 0.000 0.769 302 S HN 0.414 nan 8.310 nan 0.000 0.533 303 C N 2.575 121.822 119.300 -0.088 0.000 2.994 303 C HA 0.349 4.809 4.460 -0.000 0.000 0.284 303 C C 2.417 177.277 174.990 -0.217 0.000 1.404 303 C CA -0.014 58.977 59.018 -0.044 0.000 1.775 303 C CB -1.314 26.468 27.740 0.069 0.000 2.458 303 C HN 0.814 nan 8.230 nan 0.000 0.593 304 T N -1.173 113.095 114.554 -0.477 0.000 3.025 304 T HA -0.121 4.229 4.350 -0.000 0.000 0.270 304 T C 1.417 175.937 174.700 -0.301 0.000 1.126 304 T CA 1.831 63.406 62.100 -0.876 0.000 1.105 304 T CB -0.290 68.250 68.868 -0.547 0.000 0.884 304 T HN 0.593 nan 8.240 nan 0.000 0.522 305 S N -0.476 115.153 115.700 -0.118 0.000 2.578 305 S HA 0.171 4.641 4.470 -0.000 0.000 0.231 305 S C 0.468 175.097 174.600 0.048 0.000 0.994 305 S CA -0.845 57.350 58.200 -0.008 0.000 0.956 305 S CB -0.604 62.568 63.200 -0.046 0.000 0.870 305 S HN 0.643 nan 8.310 nan 0.000 0.494 306 H N 3.274 122.339 119.070 -0.008 0.000 2.871 306 H HA 0.099 4.654 4.556 -0.000 0.000 0.355 306 H C 1.416 176.780 175.328 0.059 0.000 1.092 306 H CA 1.205 57.271 56.048 0.029 0.000 1.420 306 H CB 1.041 30.838 29.762 0.059 0.000 1.400 306 H HN 0.507 nan 8.280 nan 0.000 0.604 307 K N 2.485 122.896 120.400 0.019 0.000 2.280 307 K HA -0.088 4.232 4.320 -0.000 0.000 0.202 307 K C 0.002 176.710 176.600 0.179 0.000 1.047 307 K CA 1.619 57.947 56.287 0.069 0.000 0.942 307 K CB 0.419 32.893 32.500 -0.044 0.000 0.739 307 K HN 0.420 nan 8.250 nan 0.000 0.457 308 D N 0.087 120.715 120.400 0.379 0.000 2.501 308 D HA 0.005 4.645 4.640 -0.000 0.000 0.224 308 D C -0.813 175.455 176.300 -0.055 0.000 1.202 308 D CA -0.424 53.633 54.000 0.096 0.000 0.829 308 D CB -0.006 40.799 40.800 0.008 0.000 1.023 308 D HN 0.141 nan 8.370 nan 0.000 0.499 309 Y N 3.617 123.858 120.300 -0.098 0.000 2.721 309 Y HA 0.013 4.563 4.550 -0.000 0.000 0.329 309 Y C -1.265 174.393 175.900 -0.403 0.000 1.211 309 Y CA -1.025 56.904 58.100 -0.285 0.000 1.512 309 Y CB 0.978 39.278 38.460 -0.267 0.000 1.249 309 Y HN -0.051 nan 8.280 nan 0.000 0.549 310 P HA -0.057 nan 4.420 nan 0.000 0.235 310 P C 0.114 177.020 177.300 -0.657 0.000 1.177 310 P CA 1.019 63.589 63.100 -0.884 0.000 0.785 310 P CB 0.241 31.337 31.700 -1.006 0.000 0.885 311 F N -1.346 118.111 119.950 -0.822 0.000 2.647 311 F HA 0.262 4.789 4.527 -0.000 0.000 0.300 311 F C 1.787 177.536 175.800 -0.084 0.000 1.106 311 F CA -0.666 57.095 58.000 -0.397 0.000 1.313 311 F CB -1.211 37.580 39.000 -0.349 0.000 1.007 311 F HN 0.039 nan 8.300 nan 0.000 0.536 312 H N -1.504 117.712 119.070 0.244 0.000 2.448 312 H HA 0.062 4.618 4.556 -0.001 0.000 0.292 312 H C 0.925 176.327 175.328 0.124 0.000 1.035 312 H CA 0.244 56.421 56.048 0.215 0.000 1.349 312 H CB 0.310 30.184 29.762 0.186 0.000 1.425 312 H HN -0.049 nan 8.280 nan 0.000 0.539 313 E N 1.346 121.644 120.200 0.164 0.000 2.418 313 E HA -0.091 4.258 4.350 -0.000 0.000 0.261 313 E C 1.059 177.729 176.600 0.117 0.000 1.070 313 E CA 0.178 56.625 56.400 0.077 0.000 0.931 313 E CB 0.827 30.494 29.700 -0.055 0.000 0.954 313 E HN 0.473 nan 8.360 nan 0.000 0.439 314 E N 1.104 121.381 120.200 0.128 0.000 2.085 314 E HA -0.155 4.195 4.350 -0.000 0.000 0.194 314 E C 0.203 177.001 176.600 0.329 0.000 0.994 314 E CA 1.196 57.733 56.400 0.228 0.000 0.801 314 E CB 0.162 30.042 29.700 0.301 0.000 0.743 314 E HN 0.376 nan 8.360 nan 0.000 0.453 315 F N 0.000 120.024 119.950 0.124 0.000 2.286 315 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 315 F CA 0.000 58.069 58.000 0.115 0.000 1.383 315 F CB 0.000 39.023 39.000 0.038 0.000 1.145 315 F HN 0.000 nan 8.300 nan 0.000 0.574