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 1z7d_1_F DATA FIRST_RESID 7 DATA SEQUENCE KTPEDYINNE LKYGAHNYDP IPVVLKRAKG VFVYDVNDKR YYDFLSAYSS DATA SEQUENCE VNQGHCHPNI LNAMINQAKN LTICSRAFFS VPLGICERYL TNLLGYDKVL DATA SEQUENCE MMNTGAEANE TAYKLCRKWG YEVKKIPENM AKIVVCKXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXFSKV PYDDLEALEE ELKDPNVCAF IVEPIQGEAG DATA SEQUENCE VIVPSDNYLQ GVYDICKKYN VLFVADEVQT GLGRTGKLLC VHHYNVKPDV DATA SEQUENCE ILLGKALSGG HYPISAVLAN DDIMLVIKPG EHGSTYGGNP LAASICVEAL DATA SEQUENCE NVLINEKLCE NAEKLGGPFL ENLKRELKDS KIVRDVRGKG LLCAIEFKNE DATA SEQUENCE LVNVLDICLK LKENGLITRD VHDKTIRLTP PLCITKEQLD ECTEIIVKTV DATA SEQUENCE KFFD 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 7 K HA 0.000 nan 4.320 nan 0.000 0.191 7 K C 0.000 176.648 176.600 0.079 0.000 0.988 7 K CA 0.000 56.256 56.287 -0.051 0.000 0.838 7 K CB 0.000 32.276 32.500 -0.374 0.000 1.064 8 T N 0.653 115.221 114.554 0.024 0.000 2.874 8 T HA 0.245 4.600 4.350 0.008 0.000 0.281 8 T C -1.865 172.947 174.700 0.186 0.000 0.994 8 T CA -2.009 60.144 62.100 0.088 0.000 1.015 8 T CB 0.769 69.657 68.868 0.035 0.000 1.028 8 T HN 0.188 nan 8.240 nan 0.000 0.523 9 P HA -0.090 nan 4.420 nan 0.000 0.216 9 P C 1.268 178.654 177.300 0.144 0.000 1.153 9 P CA 1.046 64.254 63.100 0.181 0.000 0.858 9 P CB 0.119 31.878 31.700 0.098 0.000 0.789 10 E N -0.359 119.888 120.200 0.078 0.000 2.085 10 E HA -0.237 4.118 4.350 0.008 0.000 0.194 10 E C 1.583 178.197 176.600 0.023 0.000 0.994 10 E CA 1.255 57.679 56.400 0.041 0.000 0.801 10 E CB -0.424 29.287 29.700 0.019 0.000 0.743 10 E HN 0.161 nan 8.360 nan 0.000 0.453 11 D N -0.302 120.092 120.400 -0.010 0.000 2.106 11 D HA -0.203 4.442 4.640 0.008 0.000 0.191 11 D C 1.865 178.103 176.300 -0.104 0.000 0.997 11 D CA 1.412 55.350 54.000 -0.103 0.000 0.834 11 D CB -0.493 40.164 40.800 -0.238 0.000 0.956 11 D HN 0.361 nan 8.370 nan 0.000 0.448 12 Y N 1.019 121.328 120.300 0.016 0.000 2.145 12 Y HA -0.131 4.422 4.550 0.004 0.000 0.286 12 Y C 2.613 178.520 175.900 0.012 0.000 1.145 12 Y CA 0.628 58.739 58.100 0.019 0.000 1.148 12 Y CB -0.297 38.171 38.460 0.013 0.000 0.981 12 Y HN -0.040 nan 8.280 nan 0.000 0.507 13 I N -0.068 120.592 120.570 0.151 0.000 2.179 13 I HA -0.335 3.840 4.170 0.008 0.000 0.242 13 I C 1.879 178.008 176.117 0.020 0.000 1.088 13 I CA 1.293 62.632 61.300 0.065 0.000 1.357 13 I CB -0.451 37.572 38.000 0.037 0.000 1.051 13 I HN 0.269 nan 8.210 nan 0.000 0.409 14 N N 1.017 119.721 118.700 0.006 0.000 2.104 14 N HA -0.222 4.523 4.740 0.008 0.000 0.190 14 N C 1.624 177.115 175.510 -0.032 0.000 1.024 14 N CA 1.503 54.538 53.050 -0.025 0.000 0.853 14 N CB -0.768 37.701 38.487 -0.030 0.000 1.008 14 N HN 0.352 nan 8.380 nan 0.000 0.424 15 N N 1.069 119.773 118.700 0.007 0.000 2.104 15 N HA -0.136 4.609 4.740 0.008 0.000 0.190 15 N C 1.367 176.936 175.510 0.099 0.000 1.024 15 N CA 1.263 54.350 53.050 0.062 0.000 0.853 15 N CB 0.053 38.610 38.487 0.116 0.000 1.008 15 N HN 0.336 nan 8.380 nan 0.000 0.424 16 E N -0.210 120.046 120.200 0.093 0.000 2.072 16 E HA -0.114 4.241 4.350 0.008 0.000 0.191 16 E C 1.963 178.591 176.600 0.047 0.000 0.985 16 E CA 0.731 57.189 56.400 0.096 0.000 0.801 16 E CB -0.113 29.633 29.700 0.076 0.000 0.750 16 E HN 0.431 nan 8.360 nan 0.000 0.452 17 L N 0.914 122.118 121.223 -0.032 0.000 2.191 17 L HA -0.205 4.140 4.340 0.008 0.000 0.212 17 L C 2.451 179.367 176.870 0.076 0.000 1.103 17 L CA 0.889 55.678 54.840 -0.085 0.000 0.769 17 L CB -0.212 41.753 42.059 -0.157 0.000 0.908 17 L HN 0.020 nan 8.230 nan 0.000 0.438 18 K N -0.049 120.293 120.400 -0.097 0.000 2.021 18 K HA -0.128 4.197 4.320 0.008 0.000 0.205 18 K C 1.534 177.921 176.600 -0.355 0.000 1.047 18 K CA 1.752 57.836 56.287 -0.339 0.000 0.943 18 K CB -0.228 31.851 32.500 -0.703 0.000 0.725 18 K HN 0.163 nan 8.250 nan 0.000 0.439 19 Y N -0.670 119.675 120.300 0.075 0.000 2.449 19 Y HA 0.415 4.971 4.550 0.009 0.000 0.254 19 Y C 0.901 176.842 175.900 0.069 0.000 1.140 19 Y CA -0.120 58.014 58.100 0.058 0.000 1.272 19 Y CB 0.644 39.129 38.460 0.041 0.000 1.114 19 Y HN 0.067 nan 8.280 nan 0.000 0.525 20 G N -0.076 108.844 108.800 0.200 0.000 2.448 20 G HA2 0.618 4.583 3.960 0.008 0.000 0.324 20 G HA3 0.618 4.583 3.960 0.008 0.000 0.324 20 G C -0.646 174.384 174.900 0.216 0.000 1.203 20 G CA -0.561 44.646 45.100 0.179 0.000 0.954 20 G HN 0.229 nan 8.290 nan 0.000 0.480 21 A N 0.525 123.440 122.820 0.159 0.000 2.507 21 A HA 0.332 4.657 4.320 0.008 0.000 0.235 21 A C 0.077 177.841 177.584 0.300 0.000 1.070 21 A CA -0.014 52.107 52.037 0.141 0.000 0.768 21 A CB 0.003 19.042 19.000 0.066 0.000 1.011 21 A HN 0.713 nan 8.150 nan 0.000 0.502 22 H N 1.946 121.019 119.070 0.004 0.000 2.595 22 H HA 0.107 4.666 4.556 0.005 0.000 0.264 22 H C 0.801 176.107 175.328 -0.037 0.000 1.503 22 H CA -0.115 55.934 56.048 0.002 0.000 1.142 22 H CB -0.290 29.467 29.762 -0.007 0.000 1.554 22 H HN 0.750 nan 8.280 nan 0.000 0.501 23 N N -0.293 118.435 118.700 0.046 0.000 2.422 23 N HA -0.086 4.659 4.740 0.008 0.000 0.181 23 N C -0.392 174.851 175.510 -0.445 0.000 1.080 23 N CA 0.250 53.189 53.050 -0.185 0.000 0.893 23 N CB 0.255 38.595 38.487 -0.244 0.000 0.973 23 N HN 0.220 nan 8.380 nan 0.000 0.456 24 Y N -0.314 119.998 120.300 0.020 0.000 2.536 24 Y HA 0.412 4.962 4.550 0.001 0.000 0.347 24 Y C -0.695 175.197 175.900 -0.013 0.000 1.000 24 Y CA -1.420 56.680 58.100 0.001 0.000 1.051 24 Y CB 1.811 40.270 38.460 -0.002 0.000 1.259 24 Y HN -0.179 nan 8.280 nan 0.000 0.468 25 D N 2.582 123.077 120.400 0.158 0.000 2.456 25 D HA 0.400 5.045 4.640 0.008 0.000 0.287 25 D C -2.615 173.727 176.300 0.070 0.000 1.186 25 D CA -1.648 52.398 54.000 0.075 0.000 0.916 25 D CB 0.385 41.207 40.800 0.036 0.000 1.029 25 D HN 0.230 nan 8.370 nan 0.000 0.498 26 P HA 0.237 nan 4.420 nan 0.000 0.272 26 P C 0.138 177.433 177.300 -0.009 0.000 1.230 26 P CA -0.640 62.469 63.100 0.015 0.000 0.788 26 P CB 0.708 32.398 31.700 -0.017 0.000 0.949 27 I N 3.236 123.790 120.570 -0.027 0.000 2.741 27 I HA -0.032 4.143 4.170 0.008 0.000 0.288 27 I C -1.538 174.545 176.117 -0.056 0.000 1.192 27 I CA -1.201 60.071 61.300 -0.046 0.000 1.426 27 I CB -0.202 37.755 38.000 -0.072 0.000 1.367 27 I HN 0.264 nan 8.210 nan 0.000 0.563 28 P HA 0.115 nan 4.420 nan 0.000 0.231 28 P C -0.575 176.694 177.300 -0.052 0.000 1.756 28 P CA 0.121 63.200 63.100 -0.035 0.000 0.990 28 P CB -0.278 31.413 31.700 -0.015 0.000 1.973 29 V N 0.715 120.570 119.914 -0.097 0.000 2.555 29 V HA 0.377 4.502 4.120 0.008 0.000 0.302 29 V C 0.263 176.293 176.094 -0.108 0.000 1.038 29 V CA -0.944 61.275 62.300 -0.135 0.000 0.887 29 V CB 2.536 34.169 31.823 -0.316 0.000 0.991 29 V HN -0.093 nan 8.190 nan 0.000 0.434 30 V N 5.554 125.422 119.914 -0.077 0.000 2.326 30 V HA 0.394 4.519 4.120 0.008 0.000 0.281 30 V C -0.429 175.592 176.094 -0.122 0.000 1.015 30 V CA -0.464 61.772 62.300 -0.107 0.000 0.823 30 V CB 1.252 33.014 31.823 -0.103 0.000 1.009 30 V HN 0.557 nan 8.190 nan 0.000 0.436 31 L N 5.672 126.818 121.223 -0.129 0.000 2.312 31 L HA 0.513 4.858 4.340 0.008 0.000 0.281 31 L C 1.010 177.813 176.870 -0.111 0.000 1.070 31 L CA 0.259 55.042 54.840 -0.095 0.000 0.805 31 L CB 1.466 43.464 42.059 -0.102 0.000 1.174 31 L HN 0.810 nan 8.230 nan 0.000 0.434 32 K N 1.812 122.175 120.400 -0.062 0.000 2.474 32 K HA 0.308 4.633 4.320 0.008 0.000 0.204 32 K C 0.573 177.156 176.600 -0.027 0.000 1.220 32 K CA -0.330 55.915 56.287 -0.069 0.000 0.966 32 K CB 1.190 33.640 32.500 -0.082 0.000 1.049 32 K HN 0.416 nan 8.250 nan 0.000 0.554 33 R N 0.220 120.738 120.500 0.029 0.000 2.710 33 R HA 0.652 4.997 4.340 0.008 0.000 0.270 33 R C -2.069 174.319 176.300 0.146 0.000 1.021 33 R CA -0.532 55.601 56.100 0.055 0.000 0.889 33 R CB 2.449 32.748 30.300 -0.002 0.000 1.243 33 R HN 0.206 nan 8.270 nan 0.000 0.464 34 A N 2.284 125.165 122.820 0.102 0.000 2.589 34 A HA 0.672 4.997 4.320 0.008 0.000 0.296 34 A C -1.858 175.818 177.584 0.154 0.000 1.062 34 A CA -0.612 51.447 52.037 0.038 0.000 0.686 34 A CB 2.089 20.807 19.000 -0.470 0.000 1.282 34 A HN 0.481 nan 8.150 nan 0.000 0.404 35 K N 0.763 121.301 120.400 0.231 0.000 2.616 35 K HA 0.566 4.890 4.320 0.008 0.000 0.255 35 K C 0.550 177.276 176.600 0.211 0.000 0.995 35 K CA 1.010 57.434 56.287 0.230 0.000 0.860 35 K CB 0.889 33.527 32.500 0.230 0.000 1.264 35 K HN 2.502 nan 8.250 nan 0.000 0.451 36 G N 1.816 110.717 108.800 0.168 0.000 2.602 36 G HA2 -0.363 3.602 3.960 0.008 0.000 0.310 36 G HA3 -0.363 3.602 3.960 0.008 0.000 0.310 36 G C 0.710 175.643 174.900 0.055 0.000 1.183 36 G CA 0.292 45.444 45.100 0.087 0.000 0.979 36 G HN 0.862 nan 8.290 nan 0.000 0.545 37 V N 1.361 121.192 119.914 -0.139 0.000 3.541 37 V HA 0.477 4.602 4.120 0.008 0.000 0.267 37 V C 0.625 176.520 176.094 -0.330 0.000 1.213 37 V CA 1.001 63.137 62.300 -0.273 0.000 1.149 37 V CB -0.533 31.047 31.823 -0.405 0.000 0.822 37 V HN 0.340 nan 8.190 nan 0.000 0.462 38 F N -0.471 119.459 119.950 -0.034 0.000 2.507 38 F HA 0.653 5.184 4.527 0.007 0.000 0.327 38 F C -0.054 175.542 175.800 -0.338 0.000 1.068 38 F CA -1.035 56.807 58.000 -0.262 0.000 0.965 38 F CB 1.875 40.614 39.000 -0.435 0.000 1.192 38 F HN -0.136 nan 8.300 nan 0.000 0.476 39 V N -0.399 119.373 119.914 -0.237 0.000 3.001 39 V HA 0.637 4.762 4.120 0.008 0.000 0.314 39 V C -1.842 173.992 176.094 -0.434 0.000 1.099 39 V CA -1.128 60.999 62.300 -0.288 0.000 0.989 39 V CB 1.954 33.654 31.823 -0.207 0.000 1.040 39 V HN 0.643 nan 8.190 nan 0.000 0.434 40 Y N 1.549 121.859 120.300 0.015 0.000 2.373 40 Y HA 0.631 5.185 4.550 0.007 0.000 0.336 40 Y C -0.032 175.888 175.900 0.033 0.000 0.979 40 Y CA -0.799 57.313 58.100 0.020 0.000 1.080 40 Y CB 1.578 40.011 38.460 -0.045 0.000 1.190 40 Y HN 0.987 nan 8.280 nan 0.000 0.446 41 D N 0.281 120.812 120.400 0.219 0.000 2.451 41 D HA 0.119 4.764 4.640 0.008 0.000 0.259 41 D C 1.222 177.565 176.300 0.071 0.000 1.201 41 D CA -0.524 53.555 54.000 0.132 0.000 1.028 41 D CB 0.573 41.489 40.800 0.193 0.000 1.095 41 D HN 0.353 nan 8.370 nan 0.000 0.539 42 V N -2.020 117.906 119.914 0.020 0.000 2.720 42 V HA -0.129 3.996 4.120 0.008 0.000 0.256 42 V C 0.932 177.057 176.094 0.053 0.000 1.082 42 V CA 1.330 63.641 62.300 0.018 0.000 1.101 42 V CB -0.932 30.904 31.823 0.022 0.000 0.693 42 V HN 0.408 nan 8.190 nan 0.000 0.479 43 N N 0.176 118.912 118.700 0.059 0.000 2.322 43 N HA 0.063 4.808 4.740 0.008 0.000 0.194 43 N C 0.253 175.777 175.510 0.025 0.000 1.126 43 N CA 0.828 53.904 53.050 0.043 0.000 0.845 43 N CB -0.154 38.359 38.487 0.043 0.000 0.976 43 N HN 0.601 nan 8.380 nan 0.000 0.475 44 D N -0.330 120.094 120.400 0.040 0.000 3.076 44 D HA -0.193 4.452 4.640 0.008 0.000 0.218 44 D C 0.143 176.458 176.300 0.025 0.000 1.156 44 D CA 0.754 54.779 54.000 0.041 0.000 0.921 44 D CB -1.162 39.636 40.800 -0.003 0.000 1.113 44 D HN 0.396 nan 8.370 nan 0.000 0.418 45 K N 0.985 121.372 120.400 -0.021 0.000 2.350 45 K HA 0.218 4.543 4.320 0.008 0.000 0.279 45 K C 0.332 176.745 176.600 -0.311 0.000 1.027 45 K CA -0.315 55.850 56.287 -0.203 0.000 0.969 45 K CB 0.899 33.223 32.500 -0.293 0.000 0.954 45 K HN 0.014 nan 8.250 nan 0.000 0.474 46 R N 3.619 123.841 120.500 -0.463 0.000 2.312 46 R HA 0.233 4.578 4.340 0.008 0.000 0.311 46 R C -1.386 174.499 176.300 -0.693 0.000 1.004 46 R CA -0.412 55.321 56.100 -0.612 0.000 0.902 46 R CB 0.547 30.462 30.300 -0.642 0.000 1.073 46 R HN 0.523 nan 8.270 nan 0.000 0.457 47 Y N 2.422 122.546 120.300 -0.293 0.000 2.499 47 Y HA 0.287 4.843 4.550 0.010 0.000 0.347 47 Y C -0.730 175.193 175.900 0.039 0.000 0.987 47 Y CA -0.974 57.075 58.100 -0.086 0.000 1.044 47 Y CB 1.118 39.556 38.460 -0.038 0.000 1.245 47 Y HN 0.438 nan 8.280 nan 0.000 0.461 48 Y N 1.480 122.000 120.300 0.366 0.000 2.544 48 Y HA 0.054 4.609 4.550 0.008 0.000 0.330 48 Y C 0.467 176.541 175.900 0.290 0.000 1.136 48 Y CA 0.102 58.390 58.100 0.313 0.000 1.417 48 Y CB 0.413 39.037 38.460 0.273 0.000 1.229 48 Y HN 0.494 nan 8.280 nan 0.000 0.532 49 D N 3.568 124.187 120.400 0.365 0.000 2.380 49 D HA 0.080 4.725 4.640 0.008 0.000 0.230 49 D C -0.576 175.897 176.300 0.288 0.000 1.154 49 D CA -0.084 54.075 54.000 0.266 0.000 0.859 49 D CB 0.130 41.053 40.800 0.204 0.000 1.045 49 D HN 0.372 nan 8.370 nan 0.000 0.495 50 F N 3.310 123.272 119.950 0.020 0.000 2.639 50 F HA 0.177 4.708 4.527 0.007 0.000 0.300 50 F C 1.295 177.051 175.800 -0.073 0.000 1.109 50 F CA -0.271 57.718 58.000 -0.019 0.000 1.335 50 F CB 0.382 39.387 39.000 0.008 0.000 1.014 50 F HN 0.352 nan 8.300 nan 0.000 0.537 51 L N -0.844 120.362 121.223 -0.027 0.000 2.500 51 L HA 0.232 4.577 4.340 0.008 0.000 0.219 51 L C 1.353 178.082 176.870 -0.235 0.000 1.057 51 L CA 0.877 55.593 54.840 -0.206 0.000 0.854 51 L CB -0.253 41.629 42.059 -0.294 0.000 1.078 51 L HN -0.021 nan 8.230 nan 0.000 0.480 52 S N 0.661 116.275 115.700 -0.144 0.000 3.533 52 S HA -0.222 4.253 4.470 0.008 0.000 0.347 52 S C 0.864 175.370 174.600 -0.157 0.000 1.101 52 S CA 0.975 59.079 58.200 -0.160 0.000 1.009 52 S CB -2.251 60.842 63.200 -0.178 0.000 0.916 52 S HN 1.336 nan 8.310 nan 0.000 0.496 53 A N -0.893 121.848 122.820 -0.132 0.000 2.704 53 A HA -0.217 4.108 4.320 0.008 0.000 0.299 53 A C 0.556 178.181 177.584 0.067 0.000 1.507 53 A CA 1.437 53.449 52.037 -0.042 0.000 0.776 53 A CB -2.298 16.698 19.000 -0.007 0.000 1.027 53 A HN 1.852 nan 8.150 nan 0.000 0.475 54 Y N -2.537 117.738 120.300 -0.042 0.000 3.234 54 Y HA -0.184 4.370 4.550 0.007 0.000 0.207 54 Y C 1.293 177.164 175.900 -0.048 0.000 1.316 54 Y CA 1.441 59.518 58.100 -0.039 0.000 1.309 54 Y CB -2.361 36.080 38.460 -0.033 0.000 1.408 54 Y HN 1.466 nan 8.280 nan 0.000 0.544 55 S N -3.272 112.429 115.700 0.002 0.000 3.018 55 S HA -0.309 4.165 4.470 0.008 0.000 0.274 55 S C 1.533 176.117 174.600 -0.025 0.000 1.300 55 S CA 0.979 59.165 58.200 -0.024 0.000 1.179 55 S CB -1.338 61.861 63.200 -0.002 0.000 1.427 55 S HN 0.683 nan 8.310 nan 0.000 0.668 56 S N 0.319 116.010 115.700 -0.016 0.000 2.419 56 S HA -0.041 4.434 4.470 0.008 0.000 0.233 56 S C 1.435 175.996 174.600 -0.064 0.000 1.016 56 S CA 1.379 59.565 58.200 -0.023 0.000 0.974 56 S CB -0.002 63.192 63.200 -0.010 0.000 0.786 56 S HN 1.041 nan 8.310 nan 0.000 0.492 57 V N -0.077 119.755 119.914 -0.137 0.000 2.894 57 V HA 0.422 4.547 4.120 0.008 0.000 0.373 57 V C 0.695 176.699 176.094 -0.150 0.000 1.286 57 V CA -0.518 61.664 62.300 -0.197 0.000 1.331 57 V CB -0.472 31.053 31.823 -0.495 0.000 1.415 57 V HN 0.076 nan 8.190 nan 0.000 0.585 58 N N 1.917 120.559 118.700 -0.097 0.000 2.132 58 N HA -0.224 4.521 4.740 0.008 0.000 0.191 58 N C 1.583 177.056 175.510 -0.061 0.000 1.015 58 N CA 2.069 55.070 53.050 -0.082 0.000 0.864 58 N CB -0.265 38.187 38.487 -0.059 0.000 1.006 58 N HN 0.696 nan 8.380 nan 0.000 0.430 59 Q N -0.331 119.446 119.800 -0.038 0.000 2.488 59 Q HA 0.272 4.616 4.340 0.008 0.000 0.211 59 Q C 0.539 176.587 176.000 0.079 0.000 0.967 59 Q CA 0.528 56.334 55.803 0.005 0.000 0.926 59 Q CB 0.027 28.747 28.738 -0.029 0.000 0.992 59 Q HN 0.395 nan 8.270 nan 0.000 0.506 60 G N -0.097 108.707 108.800 0.007 0.000 2.712 60 G HA2 -0.182 3.783 3.960 0.008 0.000 0.686 60 G HA3 -0.182 3.783 3.960 0.008 0.000 0.686 60 G C -1.152 173.775 174.900 0.046 0.000 1.181 60 G CA -0.973 44.143 45.100 0.027 0.000 0.762 60 G HN 0.230 nan 8.290 nan 0.000 0.641 61 H N -0.256 118.846 119.070 0.054 0.000 2.928 61 H HA 0.185 4.746 4.556 0.008 0.000 0.338 61 H C 1.587 176.972 175.328 0.094 0.000 1.047 61 H CA 1.376 57.459 56.048 0.058 0.000 1.435 61 H CB 0.452 30.239 29.762 0.043 0.000 1.428 61 H HN 1.278 nan 8.280 nan 0.000 0.590 62 C N 3.197 122.631 119.300 0.224 0.000 4.167 62 C HA -0.192 4.273 4.460 0.008 0.000 0.302 62 C C 1.055 176.198 174.990 0.255 0.000 1.384 62 C CA 0.101 59.252 59.018 0.221 0.000 2.041 62 C CB -2.935 24.887 27.740 0.136 0.000 1.303 62 C HN 0.758 nan 8.230 nan 0.000 0.718 63 H N 1.575 120.788 119.070 0.237 0.000 3.091 63 H HA 0.094 4.655 4.556 0.008 0.000 0.289 63 H C -1.106 174.270 175.328 0.080 0.000 0.995 63 H CA -0.580 55.540 56.048 0.121 0.000 1.461 63 H CB 1.006 30.806 29.762 0.064 0.000 1.510 63 H HN 0.260 nan 8.280 nan 0.000 0.546 64 P HA -0.117 nan 4.420 nan 0.000 0.220 64 P C 1.102 178.481 177.300 0.132 0.000 1.148 64 P CA 0.878 64.023 63.100 0.075 0.000 0.803 64 P CB 0.534 32.224 31.700 -0.016 0.000 0.782 65 N N -0.664 118.215 118.700 0.298 0.000 2.188 65 N HA -0.055 4.690 4.740 0.008 0.000 0.184 65 N C 1.687 177.205 175.510 0.014 0.000 1.018 65 N CA 0.972 54.115 53.050 0.155 0.000 0.858 65 N CB -0.716 37.868 38.487 0.161 0.000 0.989 65 N HN 0.187 nan 8.380 nan 0.000 0.426 66 I N 0.112 120.667 120.570 -0.025 0.000 2.252 66 I HA -0.200 3.974 4.170 0.008 0.000 0.245 66 I C 2.108 178.035 176.117 -0.316 0.000 1.102 66 I CA 0.524 61.664 61.300 -0.266 0.000 1.385 66 I CB -0.209 37.520 38.000 -0.450 0.000 1.064 66 I HN 0.065 nan 8.210 nan 0.000 0.414 67 L N 1.233 122.347 121.223 -0.182 0.000 2.042 67 L HA -0.258 4.087 4.340 0.008 0.000 0.210 67 L C 2.192 179.061 176.870 -0.001 0.000 1.076 67 L CA 1.915 56.751 54.840 -0.007 0.000 0.749 67 L CB -1.070 41.079 42.059 0.150 0.000 0.893 67 L HN 0.295 nan 8.230 nan 0.000 0.432 68 N N -0.557 118.142 118.700 -0.001 0.000 2.069 68 N HA -0.245 4.500 4.740 0.008 0.000 0.191 68 N C 1.803 177.300 175.510 -0.022 0.000 1.031 68 N CA 1.518 54.568 53.050 -0.001 0.000 0.852 68 N CB -0.038 38.453 38.487 0.006 0.000 1.018 68 N HN 0.517 nan 8.380 nan 0.000 0.423 69 A N 1.507 124.295 122.820 -0.053 0.000 1.908 69 A HA -0.183 4.142 4.320 0.008 0.000 0.218 69 A C 2.273 179.823 177.584 -0.057 0.000 1.181 69 A CA 1.465 53.461 52.037 -0.067 0.000 0.627 69 A CB -0.672 18.265 19.000 -0.106 0.000 0.818 69 A HN 0.518 nan 8.150 nan 0.000 0.445 70 M N -0.503 119.065 119.600 -0.053 0.000 2.086 70 M HA -0.114 4.370 4.480 0.008 0.000 0.261 70 M C 1.966 178.275 176.300 0.016 0.000 1.067 70 M CA 1.904 57.198 55.300 -0.011 0.000 1.116 70 M CB -0.313 32.311 32.600 0.040 0.000 1.348 70 M HN 0.427 nan 8.290 nan 0.000 0.407 71 I N 0.694 121.277 120.570 0.022 0.000 2.179 71 I HA -0.348 3.827 4.170 0.008 0.000 0.242 71 I C 1.962 178.087 176.117 0.013 0.000 1.088 71 I CA 1.159 62.475 61.300 0.026 0.000 1.357 71 I CB -0.816 37.200 38.000 0.027 0.000 1.051 71 I HN 0.387 nan 8.210 nan 0.000 0.409 72 N N 0.492 119.192 118.700 0.001 0.000 2.104 72 N HA -0.253 4.492 4.740 0.008 0.000 0.190 72 N C 1.845 177.351 175.510 -0.006 0.000 1.024 72 N CA 1.358 54.405 53.050 -0.005 0.000 0.853 72 N CB -0.384 38.095 38.487 -0.013 0.000 1.008 72 N HN 0.365 nan 8.380 nan 0.000 0.424 73 Q N 0.705 120.498 119.800 -0.013 0.000 2.083 73 Q HA 0.164 4.509 4.340 0.008 0.000 0.198 73 Q C 1.824 177.825 176.000 0.000 0.000 0.969 73 Q CA 1.588 57.382 55.803 -0.015 0.000 0.838 73 Q CB -0.477 28.240 28.738 -0.036 0.000 0.900 73 Q HN 0.304 nan 8.270 nan 0.000 0.436 74 A N 0.530 123.358 122.820 0.014 0.000 1.972 74 A HA -0.188 4.137 4.320 0.008 0.000 0.219 74 A C 1.932 179.533 177.584 0.029 0.000 1.169 74 A CA 1.594 53.651 52.037 0.033 0.000 0.635 74 A CB -0.451 18.581 19.000 0.054 0.000 0.810 74 A HN 0.397 nan 8.150 nan 0.000 0.446 75 K N -0.465 119.948 120.400 0.021 0.000 2.209 75 K HA -0.118 4.207 4.320 0.008 0.000 0.204 75 K C 1.355 177.963 176.600 0.013 0.000 1.048 75 K CA 1.375 57.672 56.287 0.017 0.000 0.940 75 K CB -0.072 32.435 32.500 0.012 0.000 0.729 75 K HN 0.441 nan 8.250 nan 0.000 0.451 76 N N -0.502 118.204 118.700 0.009 0.000 2.420 76 N HA 0.131 4.876 4.740 0.008 0.000 0.185 76 N C -0.099 175.416 175.510 0.008 0.000 1.033 76 N CA 0.504 53.557 53.050 0.006 0.000 0.879 76 N CB 0.712 39.199 38.487 0.001 0.000 1.071 76 N HN -0.006 nan 8.380 nan 0.000 0.437 77 L N 0.465 121.694 121.223 0.011 0.000 2.705 77 L HA 0.156 4.501 4.340 0.008 0.000 0.260 77 L C 0.102 176.984 176.870 0.019 0.000 0.921 77 L CA 0.038 54.886 54.840 0.014 0.000 0.948 77 L CB 1.841 43.906 42.059 0.010 0.000 1.427 77 L HN 0.168 nan 8.230 nan 0.000 0.432 78 T N 1.592 116.167 114.554 0.034 0.000 3.026 78 T HA 0.368 4.723 4.350 0.008 0.000 0.245 78 T C 0.336 175.067 174.700 0.051 0.000 1.004 78 T CA 0.025 62.159 62.100 0.056 0.000 1.069 78 T CB 0.857 69.788 68.868 0.105 0.000 1.005 78 T HN 0.371 nan 8.240 nan 0.000 0.472 79 I N 0.585 121.170 120.570 0.026 0.000 2.743 79 I HA 0.448 4.623 4.170 0.008 0.000 0.292 79 I C -0.364 175.750 176.117 -0.005 0.000 1.343 79 I CA -1.002 60.281 61.300 -0.029 0.000 1.038 79 I CB 1.892 39.809 38.000 -0.138 0.000 1.311 79 I HN 0.374 nan 8.210 nan 0.000 0.426 80 C N 3.146 122.456 119.300 0.016 0.000 3.724 80 C HA 0.690 5.155 4.460 0.008 0.000 0.327 80 C C 0.664 175.738 174.990 0.139 0.000 1.490 80 C CA 0.058 59.145 59.018 0.117 0.000 1.825 80 C CB -1.147 26.697 27.740 0.172 0.000 2.613 80 C HN 1.455 nan 8.230 nan 0.000 0.692 81 S N 0.795 116.485 115.700 -0.017 0.000 3.661 81 S HA -0.134 4.341 4.470 0.008 0.000 0.772 81 S C 0.071 174.589 174.600 -0.137 0.000 1.194 81 S CA 0.167 58.306 58.200 -0.103 0.000 1.148 81 S CB -0.642 62.480 63.200 -0.131 0.000 0.564 81 S HN 0.638 nan 8.310 nan 0.000 0.482 82 R N 1.377 121.771 120.500 -0.177 0.000 2.313 82 R HA 0.303 4.648 4.340 0.008 0.000 0.199 82 R C 2.411 178.495 176.300 -0.361 0.000 0.958 82 R CA 0.981 56.948 56.100 -0.222 0.000 1.047 82 R CB -1.627 28.585 30.300 -0.146 0.000 0.955 82 R HN 0.899 nan 8.270 nan 0.000 0.481 83 A N 0.539 123.049 122.820 -0.516 0.000 2.019 83 A HA -0.031 4.294 4.320 0.008 0.000 0.219 83 A C 0.316 177.322 177.584 -0.964 0.000 1.164 83 A CA 1.088 52.622 52.037 -0.838 0.000 0.644 83 A CB -0.103 18.162 19.000 -1.225 0.000 0.805 83 A HN 0.121 nan 8.150 nan 0.000 0.449 84 F N -3.444 116.415 119.950 -0.153 0.000 2.631 84 F HA 0.684 5.215 4.527 0.008 0.000 0.328 84 F C -0.299 175.382 175.800 -0.199 0.000 1.067 84 F CA -1.914 56.016 58.000 -0.116 0.000 0.969 84 F CB 0.600 39.592 39.000 -0.015 0.000 1.332 84 F HN -0.068 nan 8.300 nan 0.000 0.490 85 F N 0.480 120.544 119.950 0.190 0.000 2.377 85 F HA 0.583 5.116 4.527 0.009 0.000 0.328 85 F C 0.496 176.348 175.800 0.088 0.000 1.094 85 F CA -0.382 57.677 58.000 0.098 0.000 1.093 85 F CB 1.653 40.694 39.000 0.067 0.000 1.214 85 F HN 0.442 nan 8.300 nan 0.000 0.518 86 S N 0.215 116.060 115.700 0.242 0.000 2.599 86 S HA 0.512 4.987 4.470 0.008 0.000 0.294 86 S C 0.177 174.848 174.600 0.118 0.000 1.094 86 S CA -0.819 57.466 58.200 0.142 0.000 0.931 86 S CB 1.550 64.800 63.200 0.083 0.000 1.093 86 S HN 0.333 nan 8.310 nan 0.000 0.488 87 V N 1.790 121.745 119.914 0.069 0.000 2.261 87 V HA -0.027 4.098 4.120 0.008 0.000 0.246 87 V C -0.807 175.307 176.094 0.033 0.000 1.047 87 V CA 1.796 64.122 62.300 0.043 0.000 1.015 87 V CB -1.737 30.099 31.823 0.020 0.000 0.642 87 V HN 0.767 nan 8.190 nan 0.000 0.446 88 P HA -0.108 nan 4.420 nan 0.000 0.220 88 P C 1.775 179.078 177.300 0.005 0.000 1.148 88 P CA 0.823 63.921 63.100 -0.003 0.000 0.803 88 P CB -0.029 31.656 31.700 -0.024 0.000 0.782 89 L N 0.191 121.430 121.223 0.028 0.000 2.017 89 L HA -0.031 4.314 4.340 0.008 0.000 0.208 89 L C 2.276 179.176 176.870 0.049 0.000 1.073 89 L CA 2.438 57.298 54.840 0.034 0.000 0.745 89 L CB -1.651 40.440 42.059 0.054 0.000 0.894 89 L HN -0.020 nan 8.230 nan 0.000 0.432 90 G N -0.372 108.468 108.800 0.066 0.000 2.432 90 G HA2 -0.228 3.737 3.960 0.008 0.000 0.219 90 G HA3 -0.228 3.737 3.960 0.008 0.000 0.219 90 G C 1.629 176.561 174.900 0.053 0.000 1.135 90 G CA 1.086 46.224 45.100 0.063 0.000 0.767 90 G HN 0.493 nan 8.290 nan 0.000 0.550 91 I N 0.102 120.697 120.570 0.041 0.000 2.226 91 I HA -0.209 3.966 4.170 0.008 0.000 0.245 91 I C 2.905 179.061 176.117 0.066 0.000 1.100 91 I CA 0.806 62.132 61.300 0.045 0.000 1.374 91 I CB -0.492 37.517 38.000 0.015 0.000 1.057 91 I HN 0.312 nan 8.210 nan 0.000 0.413 92 C N 1.464 120.783 119.300 0.032 0.000 2.432 92 C HA -0.164 4.301 4.460 0.008 0.000 0.277 92 C C 2.727 177.775 174.990 0.098 0.000 1.249 92 C CA 1.360 60.399 59.018 0.035 0.000 1.725 92 C CB -0.952 26.781 27.740 -0.012 0.000 2.028 92 C HN 0.470 nan 8.230 nan 0.000 0.477 93 E N -0.115 120.130 120.200 0.075 0.000 2.051 93 E HA -0.216 4.139 4.350 0.008 0.000 0.192 93 E C 2.512 179.164 176.600 0.087 0.000 0.991 93 E CA 0.980 57.425 56.400 0.075 0.000 0.799 93 E CB -0.395 29.343 29.700 0.063 0.000 0.748 93 E HN 0.563 nan 8.360 nan 0.000 0.449 94 R N 0.345 120.898 120.500 0.087 0.000 2.083 94 R HA -0.215 4.130 4.340 0.008 0.000 0.237 94 R C 2.261 178.617 176.300 0.092 0.000 1.137 94 R CA 1.560 57.706 56.100 0.076 0.000 0.951 94 R CB -0.433 29.907 30.300 0.067 0.000 0.851 94 R HN 0.265 nan 8.270 nan 0.000 0.434 95 Y N 1.107 121.410 120.300 0.006 0.000 2.097 95 Y HA -0.244 4.311 4.550 0.008 0.000 0.282 95 Y C 2.216 178.121 175.900 0.008 0.000 1.152 95 Y CA 1.973 60.075 58.100 0.002 0.000 1.136 95 Y CB -0.371 38.085 38.460 -0.006 0.000 0.975 95 Y HN 0.049 nan 8.280 nan 0.000 0.498 96 L N -0.496 120.862 121.223 0.225 0.000 2.056 96 L HA -0.219 4.126 4.340 0.008 0.000 0.207 96 L C 2.581 179.485 176.870 0.056 0.000 1.078 96 L CA 1.994 56.919 54.840 0.142 0.000 0.749 96 L CB -0.889 41.247 42.059 0.128 0.000 0.901 96 L HN 0.462 nan 8.230 nan 0.000 0.433 97 T N -3.494 111.096 114.554 0.060 0.000 2.777 97 T HA -0.128 4.226 4.350 0.008 0.000 0.266 97 T C 1.646 176.363 174.700 0.029 0.000 1.040 97 T CA 1.308 63.449 62.100 0.069 0.000 1.141 97 T CB -0.390 68.518 68.868 0.067 0.000 0.868 97 T HN 0.200 nan 8.240 nan 0.000 0.444 98 N N 1.152 119.837 118.700 -0.024 0.000 2.270 98 N HA 0.128 4.872 4.740 0.008 0.000 0.181 98 N C 1.849 177.295 175.510 -0.106 0.000 1.016 98 N CA 0.469 53.479 53.050 -0.068 0.000 0.870 98 N CB -0.556 37.880 38.487 -0.086 0.000 0.979 98 N HN 0.308 nan 8.380 nan 0.000 0.431 99 L N 0.083 121.212 121.223 -0.157 0.000 2.056 99 L HA -0.026 4.319 4.340 0.008 0.000 0.207 99 L C 1.373 178.222 176.870 -0.036 0.000 1.078 99 L CA 1.257 55.999 54.840 -0.163 0.000 0.749 99 L CB -0.035 41.891 42.059 -0.221 0.000 0.901 99 L HN 0.170 nan 8.230 nan 0.000 0.433 100 L N -1.454 119.788 121.223 0.032 0.000 2.590 100 L HA 0.246 4.591 4.340 0.008 0.000 0.227 100 L C 1.038 177.983 176.870 0.124 0.000 1.099 100 L CA 0.558 55.476 54.840 0.131 0.000 0.872 100 L CB 0.309 42.475 42.059 0.179 0.000 1.088 100 L HN 0.416 nan 8.230 nan 0.000 0.479 101 G N -0.155 108.658 108.800 0.022 0.000 2.255 101 G HA2 -0.284 3.681 3.960 0.008 0.000 0.239 101 G HA3 -0.284 3.681 3.960 0.008 0.000 0.239 101 G C -0.535 174.145 174.900 -0.367 0.000 1.083 101 G CA -0.437 44.576 45.100 -0.145 0.000 0.826 101 G HN 0.210 nan 8.290 nan 0.000 0.493 102 Y N -0.551 119.739 120.300 -0.017 0.000 2.462 102 Y HA 0.455 5.011 4.550 0.009 0.000 0.346 102 Y C 1.185 177.079 175.900 -0.009 0.000 0.976 102 Y CA -0.791 57.299 58.100 -0.016 0.000 1.044 102 Y CB 1.521 39.965 38.460 -0.026 0.000 1.230 102 Y HN 0.050 nan 8.280 nan 0.000 0.455 103 D N 1.263 121.740 120.400 0.128 0.000 2.104 103 D HA -0.111 4.534 4.640 0.008 0.000 0.194 103 D C -0.022 176.330 176.300 0.087 0.000 0.994 103 D CA 1.772 55.821 54.000 0.082 0.000 0.830 103 D CB 0.267 41.109 40.800 0.070 0.000 0.959 103 D HN 0.463 nan 8.370 nan 0.000 0.452 104 K N -0.691 119.769 120.400 0.101 0.000 2.444 104 K HA 0.598 4.923 4.320 0.008 0.000 0.252 104 K C -1.266 175.363 176.600 0.049 0.000 0.993 104 K CA -0.773 55.555 56.287 0.069 0.000 0.847 104 K CB 3.647 36.182 32.500 0.058 0.000 1.340 104 K HN -0.202 nan 8.250 nan 0.000 0.446 105 V N 2.172 122.106 119.914 0.033 0.000 2.876 105 V HA 0.534 4.659 4.120 0.008 0.000 0.312 105 V C -1.969 174.128 176.094 0.006 0.000 1.085 105 V CA -0.941 61.363 62.300 0.006 0.000 0.945 105 V CB 1.986 33.817 31.823 0.014 0.000 1.017 105 V HN 0.534 nan 8.190 nan 0.000 0.428 106 L N 7.142 128.356 121.223 -0.014 0.000 2.342 106 L HA 0.649 4.994 4.340 0.008 0.000 0.276 106 L C -0.651 176.210 176.870 -0.015 0.000 0.997 106 L CA -0.601 54.233 54.840 -0.009 0.000 0.838 106 L CB 1.443 43.494 42.059 -0.014 0.000 1.224 106 L HN 0.637 nan 8.230 nan 0.000 0.416 107 M N 5.899 125.497 119.600 -0.003 0.000 2.146 107 M HA 0.424 4.909 4.480 0.008 0.000 0.357 107 M C -0.120 176.183 176.300 0.005 0.000 1.261 107 M CA 0.153 55.453 55.300 -0.000 0.000 1.106 107 M CB 1.174 33.778 32.600 0.006 0.000 1.612 107 M HN 0.549 nan 8.290 nan 0.000 0.470 108 M N 1.845 121.449 119.600 0.006 0.000 2.826 108 M HA 0.428 4.913 4.480 0.008 0.000 0.284 108 M C 0.725 177.050 176.300 0.043 0.000 1.191 108 M CA -0.525 54.785 55.300 0.016 0.000 0.745 108 M CB 0.860 33.454 32.600 -0.010 0.000 1.750 108 M HN 0.474 nan 8.290 nan 0.000 0.434 109 N N 0.064 118.790 118.700 0.043 0.000 2.511 109 N HA 0.059 4.804 4.740 0.008 0.000 0.190 109 N C 0.454 175.976 175.510 0.020 0.000 1.037 109 N CA 0.844 53.930 53.050 0.061 0.000 0.895 109 N CB 0.237 38.757 38.487 0.054 0.000 1.149 109 N HN 0.781 nan 8.380 nan 0.000 0.437 110 T N -2.642 111.906 114.554 -0.010 0.000 2.950 110 T HA 0.557 4.912 4.350 0.008 0.000 0.288 110 T C 1.296 175.971 174.700 -0.042 0.000 1.035 110 T CA -0.538 61.545 62.100 -0.029 0.000 1.028 110 T CB 2.017 70.862 68.868 -0.039 0.000 1.109 110 T HN 0.093 nan 8.240 nan 0.000 0.514 111 G N 0.270 109.040 108.800 -0.050 0.000 2.418 111 G HA2 0.017 3.982 3.960 0.008 0.000 0.217 111 G HA3 0.017 3.982 3.960 0.008 0.000 0.217 111 G C 1.714 176.567 174.900 -0.079 0.000 1.158 111 G CA 0.744 45.806 45.100 -0.064 0.000 0.771 111 G HN 1.109 nan 8.290 nan 0.000 0.545 112 A N 0.888 123.666 122.820 -0.069 0.000 1.908 112 A HA -0.086 4.239 4.320 0.008 0.000 0.218 112 A C 2.149 179.679 177.584 -0.090 0.000 1.181 112 A CA 2.056 54.050 52.037 -0.071 0.000 0.627 112 A CB -0.450 18.523 19.000 -0.046 0.000 0.818 112 A HN 0.461 nan 8.150 nan 0.000 0.445 113 E N -0.514 119.642 120.200 -0.074 0.000 2.077 113 E HA -0.101 4.254 4.350 0.008 0.000 0.193 113 E C 2.317 178.853 176.600 -0.107 0.000 0.989 113 E CA 0.931 57.286 56.400 -0.075 0.000 0.800 113 E CB -0.274 29.397 29.700 -0.049 0.000 0.746 113 E HN 0.633 nan 8.360 nan 0.000 0.452 114 A N 1.515 124.269 122.820 -0.110 0.000 1.933 114 A HA -0.219 4.106 4.320 0.008 0.000 0.218 114 A C 1.848 179.302 177.584 -0.218 0.000 1.175 114 A CA 1.438 53.396 52.037 -0.132 0.000 0.628 114 A CB -0.426 18.509 19.000 -0.109 0.000 0.814 114 A HN 0.143 nan 8.150 nan 0.000 0.444 115 N N 0.092 118.627 118.700 -0.275 0.000 2.058 115 N HA -0.131 4.614 4.740 0.008 0.000 0.191 115 N C 1.654 176.619 175.510 -0.908 0.000 1.037 115 N CA 1.494 54.219 53.050 -0.542 0.000 0.848 115 N CB -0.427 37.818 38.487 -0.404 0.000 1.021 115 N HN 0.439 nan 8.380 nan 0.000 0.422 116 E N 0.407 120.307 120.200 -0.500 0.000 2.085 116 E HA -0.103 4.252 4.350 0.008 0.000 0.194 116 E C 1.921 178.414 176.600 -0.178 0.000 0.994 116 E CA 1.100 57.337 56.400 -0.272 0.000 0.801 116 E CB -0.714 28.958 29.700 -0.046 0.000 0.743 116 E HN 0.386 nan 8.360 nan 0.000 0.453 117 T N 1.384 115.843 114.554 -0.158 0.000 2.720 117 T HA -0.141 4.214 4.350 0.008 0.000 0.268 117 T C 1.958 176.611 174.700 -0.080 0.000 1.037 117 T CA 1.654 63.703 62.100 -0.084 0.000 1.144 117 T CB -0.266 68.557 68.868 -0.075 0.000 0.864 117 T HN 0.300 nan 8.240 nan 0.000 0.444 118 A N 0.532 123.256 122.820 -0.161 0.000 1.902 118 A HA -0.091 4.234 4.320 0.008 0.000 0.217 118 A C 2.042 179.648 177.584 0.037 0.000 1.181 118 A CA 1.380 53.357 52.037 -0.099 0.000 0.623 118 A CB -1.125 17.788 19.000 -0.146 0.000 0.818 118 A HN 0.710 nan 8.150 nan 0.000 0.443 119 Y N -0.017 120.310 120.300 0.046 0.000 2.165 119 Y HA -0.243 4.311 4.550 0.008 0.000 0.286 119 Y C 2.585 178.501 175.900 0.028 0.000 1.155 119 Y CA 1.369 59.496 58.100 0.045 0.000 1.164 119 Y CB -0.217 38.311 38.460 0.114 0.000 0.978 119 Y HN 0.237 nan 8.280 nan 0.000 0.513 120 K N -0.001 120.512 120.400 0.189 0.000 2.057 120 K HA -0.185 4.140 4.320 0.008 0.000 0.206 120 K C 2.001 178.674 176.600 0.123 0.000 1.050 120 K CA 1.253 57.624 56.287 0.140 0.000 0.935 120 K CB -0.427 32.137 32.500 0.107 0.000 0.715 120 K HN 0.159 nan 8.250 nan 0.000 0.439 121 L N 1.390 122.670 121.223 0.096 0.000 2.012 121 L HA -0.250 4.095 4.340 0.008 0.000 0.210 121 L C 2.162 179.114 176.870 0.138 0.000 1.073 121 L CA 1.832 56.731 54.840 0.098 0.000 0.748 121 L CB -0.601 41.486 42.059 0.046 0.000 0.891 121 L HN 0.200 nan 8.230 nan 0.000 0.431 122 C N -0.365 119.004 119.300 0.115 0.000 2.446 122 C HA -0.095 4.370 4.460 0.008 0.000 0.277 122 C C 2.769 177.845 174.990 0.144 0.000 1.275 122 C CA 0.762 59.858 59.018 0.129 0.000 1.727 122 C CB -1.073 26.719 27.740 0.086 0.000 2.010 122 C HN 0.508 nan 8.230 nan 0.000 0.486 123 R N 0.993 121.530 120.500 0.062 0.000 2.081 123 R HA -0.152 4.193 4.340 0.008 0.000 0.235 123 R C 2.181 178.452 176.300 -0.049 0.000 1.131 123 R CA 1.436 57.495 56.100 -0.068 0.000 0.960 123 R CB -0.366 29.940 30.300 0.009 0.000 0.856 123 R HN 0.407 nan 8.270 nan 0.000 0.436 124 K N 0.105 120.597 120.400 0.154 0.000 2.097 124 K HA -0.183 4.142 4.320 0.008 0.000 0.205 124 K C 1.651 178.362 176.600 0.184 0.000 1.050 124 K CA 1.222 57.642 56.287 0.223 0.000 0.938 124 K CB -0.313 32.302 32.500 0.192 0.000 0.718 124 K HN 0.242 nan 8.250 nan 0.000 0.442 125 W N 0.415 121.724 121.300 0.015 0.000 2.381 125 W HA -0.048 4.617 4.660 0.008 0.000 0.301 125 W C 1.776 178.276 176.519 -0.031 0.000 1.205 125 W CA 1.996 59.346 57.345 0.009 0.000 1.285 125 W CB -0.675 28.793 29.460 0.014 0.000 1.133 125 W HN 0.129 nan 8.180 nan 0.000 0.521 126 G N -0.238 108.588 108.800 0.044 0.000 2.476 126 G HA2 -0.367 3.598 3.960 0.008 0.000 0.218 126 G HA3 -0.367 3.598 3.960 0.008 0.000 0.218 126 G C 1.132 175.807 174.900 -0.376 0.000 1.164 126 G CA 1.514 46.461 45.100 -0.254 0.000 0.768 126 G HN 0.371 nan 8.290 nan 0.000 0.560 127 Y N 0.673 120.922 120.300 -0.085 0.000 2.153 127 Y HA 0.093 4.647 4.550 0.008 0.000 0.289 127 Y C 2.869 178.686 175.900 -0.139 0.000 1.127 127 Y CA 1.170 59.216 58.100 -0.091 0.000 1.131 127 Y CB -0.485 37.952 38.460 -0.039 0.000 0.995 127 Y HN 0.254 nan 8.280 nan 0.000 0.505 128 E N -0.565 119.638 120.200 0.005 0.000 2.107 128 E HA -0.093 4.262 4.350 0.008 0.000 0.191 128 E C 2.014 178.505 176.600 -0.181 0.000 0.982 128 E CA 1.480 57.849 56.400 -0.051 0.000 0.809 128 E CB -0.024 29.675 29.700 -0.002 0.000 0.756 128 E HN 0.255 nan 8.360 nan 0.000 0.459 129 V N 0.605 120.265 119.914 -0.424 0.000 2.627 129 V HA -0.054 4.071 4.120 0.008 0.000 0.239 129 V C 2.101 177.857 176.094 -0.563 0.000 1.077 129 V CA 0.844 62.812 62.300 -0.554 0.000 1.103 129 V CB -0.070 31.235 31.823 -0.863 0.000 0.802 129 V HN 0.026 nan 8.190 nan 0.000 0.482 130 K N 0.352 120.267 120.400 -0.808 0.000 2.366 130 K HA -0.074 4.251 4.320 0.008 0.000 0.198 130 K C 0.149 176.600 176.600 -0.248 0.000 1.044 130 K CA 0.497 56.471 56.287 -0.521 0.000 0.973 130 K CB 0.212 32.359 32.500 -0.589 0.000 0.767 130 K HN 0.209 nan 8.250 nan 0.000 0.475 131 K N 0.192 120.473 120.400 -0.199 0.000 3.167 131 K HA -0.188 4.137 4.320 0.008 0.000 0.272 131 K C -0.497 176.093 176.600 -0.017 0.000 1.137 131 K CA 0.685 56.929 56.287 -0.072 0.000 0.800 131 K CB -2.808 29.655 32.500 -0.061 0.000 1.253 131 K HN 0.297 nan 8.250 nan 0.000 0.497 132 I N 2.197 122.754 120.570 -0.022 0.000 2.683 132 I HA -0.020 4.155 4.170 0.008 0.000 0.286 132 I C -1.453 174.771 176.117 0.179 0.000 1.175 132 I CA -1.517 59.800 61.300 0.029 0.000 1.429 132 I CB 0.058 38.004 38.000 -0.089 0.000 1.371 132 I HN -0.108 nan 8.210 nan 0.000 0.569 133 P HA -0.065 nan 4.420 nan 0.000 0.263 133 P C -0.473 176.934 177.300 0.178 0.000 1.175 133 P CA 0.075 63.242 63.100 0.111 0.000 0.761 133 P CB 0.273 32.011 31.700 0.064 0.000 0.794 134 E N 2.998 123.211 120.200 0.022 0.000 2.534 134 E HA -0.131 4.224 4.350 0.008 0.000 0.264 134 E C 0.779 177.344 176.600 -0.059 0.000 0.981 134 E CA 0.764 57.043 56.400 -0.202 0.000 0.948 134 E CB -0.406 29.147 29.700 -0.245 0.000 0.934 134 E HN 0.467 nan 8.360 nan 0.000 0.459 135 N N 0.592 119.231 118.700 -0.102 0.000 2.965 135 N HA -0.205 4.540 4.740 0.008 0.000 0.232 135 N C 0.557 176.180 175.510 0.187 0.000 0.913 135 N CA 1.101 54.193 53.050 0.069 0.000 0.981 135 N CB -0.544 37.946 38.487 0.004 0.000 1.077 135 N HN 0.331 nan 8.380 nan 0.000 0.589 136 M N -0.158 119.606 119.600 0.273 0.000 2.371 136 M HA 0.323 4.808 4.480 0.008 0.000 0.246 136 M C 0.751 177.093 176.300 0.071 0.000 1.103 136 M CA 0.164 55.550 55.300 0.144 0.000 1.010 136 M CB -0.258 32.405 32.600 0.104 0.000 1.457 136 M HN 0.266 nan 8.290 nan 0.000 0.486 137 A N 2.289 125.131 122.820 0.035 0.000 2.524 137 A HA 0.208 4.533 4.320 0.008 0.000 0.250 137 A C 0.332 177.834 177.584 -0.137 0.000 1.078 137 A CA 0.250 52.165 52.037 -0.203 0.000 0.761 137 A CB 0.021 18.661 19.000 -0.601 0.000 1.012 137 A HN 0.370 nan 8.150 nan 0.000 0.500 138 K N 3.278 123.600 120.400 -0.130 0.000 2.324 138 K HA 0.650 4.975 4.320 0.008 0.000 0.253 138 K C -1.425 175.079 176.600 -0.159 0.000 0.932 138 K CA -0.526 55.674 56.287 -0.145 0.000 0.799 138 K CB 1.028 33.485 32.500 -0.071 0.000 1.154 138 K HN 0.671 nan 8.250 nan 0.000 0.425 139 I N 4.061 124.455 120.570 -0.293 0.000 2.404 139 I HA 0.261 4.436 4.170 0.008 0.000 0.293 139 I C -0.506 175.608 176.117 -0.005 0.000 0.992 139 I CA -1.268 59.904 61.300 -0.213 0.000 1.149 139 I CB 2.022 39.729 38.000 -0.488 0.000 1.315 139 I HN 0.289 nan 8.210 nan 0.000 0.446 140 V N 7.132 127.142 119.914 0.159 0.000 2.427 140 V HA 0.499 4.624 4.120 0.008 0.000 0.286 140 V C 0.181 176.512 176.094 0.394 0.000 1.034 140 V CA -0.433 62.038 62.300 0.285 0.000 0.893 140 V CB 1.721 33.718 31.823 0.290 0.000 0.982 140 V HN 0.473 nan 8.190 nan 0.000 0.452 141 V N 2.468 122.587 119.914 0.342 0.000 3.164 141 V HA 0.502 4.627 4.120 0.008 0.000 0.313 141 V C -0.236 176.040 176.094 0.303 0.000 1.188 141 V CA -0.760 61.693 62.300 0.254 0.000 1.058 141 V CB 2.277 34.196 31.823 0.161 0.000 1.110 141 V HN 0.884 nan 8.190 nan 0.000 0.453 142 C N 1.296 120.741 119.300 0.241 0.000 2.401 142 C HA 0.452 4.917 4.460 0.008 0.000 0.365 142 C C 0.835 175.910 174.990 0.140 0.000 1.250 142 C CA -0.907 58.267 59.018 0.261 0.000 2.131 142 C CB 0.060 28.015 27.740 0.359 0.000 2.445 142 C HN 0.832 nan 8.230 nan 0.000 0.550 174 S N 2.034 117.871 115.700 0.228 0.000 2.572 174 S HA 0.636 5.111 4.470 0.008 0.000 0.274 174 S C -1.834 172.862 174.600 0.159 0.000 1.150 174 S CA -0.790 57.494 58.200 0.139 0.000 0.944 174 S CB 1.281 64.529 63.200 0.081 0.000 1.071 174 S HN 0.529 nan 8.310 nan 0.000 0.479 175 K N 2.653 123.122 120.400 0.115 0.000 2.182 175 K HA 0.686 5.011 4.320 0.008 0.000 0.262 175 K C -1.269 175.395 176.600 0.107 0.000 0.957 175 K CA -0.801 55.556 56.287 0.117 0.000 0.842 175 K CB 2.050 34.596 32.500 0.077 0.000 1.099 175 K HN 0.415 nan 8.250 nan 0.000 0.438 176 V N 4.067 124.070 119.914 0.148 0.000 2.823 176 V HA 0.350 4.474 4.120 0.008 0.000 0.312 176 V C -2.468 173.714 176.094 0.147 0.000 1.072 176 V CA -2.602 59.770 62.300 0.120 0.000 0.937 176 V CB 2.521 34.401 31.823 0.095 0.000 1.013 176 V HN 0.588 nan 8.190 nan 0.000 0.430 177 P HA 0.125 nan 4.420 nan 0.000 0.271 177 P C -1.206 176.185 177.300 0.151 0.000 1.216 177 P CA 0.115 63.279 63.100 0.107 0.000 0.776 177 P CB 0.166 31.896 31.700 0.050 0.000 0.881 178 Y N 2.534 122.849 120.300 0.025 0.000 2.480 178 Y HA 0.062 4.618 4.550 0.009 0.000 0.338 178 Y C 1.198 176.957 175.900 -0.236 0.000 1.220 178 Y CA 0.887 58.972 58.100 -0.024 0.000 1.430 178 Y CB 0.027 38.469 38.460 -0.029 0.000 1.311 178 Y HN 0.539 nan 8.280 nan 0.000 0.575 179 D N 2.524 122.159 120.400 -1.275 0.000 2.800 179 D HA -0.231 4.414 4.640 0.008 0.000 0.232 179 D C -1.622 174.333 176.300 -0.575 0.000 1.137 179 D CA 1.388 54.501 54.000 -1.478 0.000 0.718 179 D CB -1.277 39.010 40.800 -0.856 0.000 1.084 179 D HN 0.576 nan 8.370 nan 0.000 0.432 180 D N 0.244 120.490 120.400 -0.257 0.000 2.346 180 D HA 0.122 4.766 4.640 0.008 0.000 0.255 180 D C 1.254 177.580 176.300 0.044 0.000 1.276 180 D CA -0.633 53.334 54.000 -0.055 0.000 0.941 180 D CB 0.298 41.071 40.800 -0.044 0.000 1.199 180 D HN -0.025 nan 8.370 nan 0.000 0.537 181 L N 2.237 123.502 121.223 0.070 0.000 2.083 181 L HA -0.095 4.250 4.340 0.008 0.000 0.209 181 L C 2.091 178.945 176.870 -0.027 0.000 1.083 181 L CA 1.325 56.180 54.840 0.025 0.000 0.752 181 L CB -0.845 41.230 42.059 0.025 0.000 0.899 181 L HN 0.508 nan 8.230 nan 0.000 0.433 182 E N 0.519 120.709 120.200 -0.018 0.000 2.051 182 E HA -0.193 4.162 4.350 0.008 0.000 0.192 182 E C 2.265 178.839 176.600 -0.045 0.000 0.991 182 E CA 1.464 57.849 56.400 -0.025 0.000 0.799 182 E CB -0.395 29.294 29.700 -0.017 0.000 0.748 182 E HN 0.411 nan 8.360 nan 0.000 0.449 183 A N 2.107 124.901 122.820 -0.043 0.000 1.933 183 A HA -0.101 4.224 4.320 0.008 0.000 0.218 183 A C 2.297 179.821 177.584 -0.100 0.000 1.175 183 A CA 0.858 52.863 52.037 -0.053 0.000 0.628 183 A CB -0.665 18.318 19.000 -0.028 0.000 0.814 183 A HN 0.194 nan 8.150 nan 0.000 0.444 184 L N -0.686 120.456 121.223 -0.135 0.000 1.943 184 L HA -0.244 4.101 4.340 0.008 0.000 0.215 184 L C 2.579 179.300 176.870 -0.249 0.000 1.074 184 L CA 2.566 57.248 54.840 -0.263 0.000 0.759 184 L CB -0.691 41.167 42.059 -0.335 0.000 0.888 184 L HN 0.613 nan 8.230 nan 0.000 0.433 185 E N 0.027 120.121 120.200 -0.177 0.000 2.149 185 E HA -0.374 3.981 4.350 0.008 0.000 0.215 185 E C 1.895 178.340 176.600 -0.259 0.000 1.055 185 E CA 2.428 58.741 56.400 -0.145 0.000 0.870 185 E CB -0.130 29.557 29.700 -0.021 0.000 0.764 185 E HN 0.372 nan 8.360 nan 0.000 0.463 186 E N -0.055 120.043 120.200 -0.170 0.000 2.110 186 E HA -0.175 4.180 4.350 0.008 0.000 0.193 186 E C 1.853 178.341 176.600 -0.186 0.000 0.988 186 E CA 1.269 57.577 56.400 -0.153 0.000 0.804 186 E CB -0.068 29.579 29.700 -0.088 0.000 0.745 186 E HN 0.286 nan 8.360 nan 0.000 0.458 187 E N -0.236 119.851 120.200 -0.189 0.000 2.076 187 E HA -0.039 4.316 4.350 0.008 0.000 0.190 187 E C 1.925 178.394 176.600 -0.218 0.000 0.979 187 E CA 0.536 56.839 56.400 -0.162 0.000 0.807 187 E CB -0.049 29.581 29.700 -0.116 0.000 0.761 187 E HN 0.340 nan 8.360 nan 0.000 0.454 188 L N 0.518 121.541 121.223 -0.333 0.000 2.610 188 L HA -0.018 4.327 4.340 0.008 0.000 0.232 188 L C 2.100 178.597 176.870 -0.622 0.000 1.149 188 L CA 0.445 55.056 54.840 -0.382 0.000 0.872 188 L CB -0.211 41.644 42.059 -0.341 0.000 0.992 188 L HN -0.031 nan 8.230 nan 0.000 0.447 189 K N -0.047 119.955 120.400 -0.663 0.000 2.217 189 K HA -0.099 4.226 4.320 0.008 0.000 0.202 189 K C 0.685 177.172 176.600 -0.187 0.000 1.051 189 K CA 0.311 56.294 56.287 -0.508 0.000 0.952 189 K CB -0.014 32.298 32.500 -0.312 0.000 0.736 189 K HN 0.137 nan 8.250 nan 0.000 0.453 190 D N 1.446 121.755 120.400 -0.152 0.000 2.412 190 D HA -0.024 4.621 4.640 0.008 0.000 0.257 190 D C -1.592 174.685 176.300 -0.040 0.000 1.217 190 D CA -1.816 52.142 54.000 -0.071 0.000 0.897 190 D CB 1.241 42.005 40.800 -0.060 0.000 1.132 190 D HN -0.004 nan 8.370 nan 0.000 0.493 191 P HA -0.092 nan 4.420 nan 0.000 0.226 191 P C 0.443 177.747 177.300 0.007 0.000 1.153 191 P CA 0.471 63.581 63.100 0.016 0.000 0.777 191 P CB 0.399 32.111 31.700 0.021 0.000 0.794 192 N N -0.274 118.423 118.700 -0.005 0.000 2.521 192 N HA 0.008 4.753 4.740 0.008 0.000 0.188 192 N C 0.274 175.767 175.510 -0.029 0.000 1.146 192 N CA 0.215 53.256 53.050 -0.015 0.000 0.893 192 N CB -0.294 38.189 38.487 -0.007 0.000 0.975 192 N HN 0.080 nan 8.380 nan 0.000 0.451 193 V N 1.716 121.623 119.914 -0.011 0.000 2.488 193 V HA 0.009 4.134 4.120 0.008 0.000 0.277 193 V C 1.519 177.647 176.094 0.057 0.000 1.046 193 V CA -0.408 61.895 62.300 0.004 0.000 0.986 193 V CB 0.989 32.812 31.823 -0.000 0.000 0.989 193 V HN 0.412 nan 8.190 nan 0.000 0.475 194 C N 2.633 121.968 119.300 0.059 0.000 2.700 194 C HA 0.789 5.254 4.460 0.008 0.000 0.297 194 C C 0.805 175.909 174.990 0.191 0.000 1.293 194 C CA 0.162 59.287 59.018 0.178 0.000 1.756 194 C CB -0.631 27.172 27.740 0.105 0.000 2.210 194 C HN 0.987 nan 8.230 nan 0.000 0.553 195 A N -0.184 122.709 122.820 0.121 0.000 2.604 195 A HA 0.667 4.992 4.320 0.008 0.000 0.295 195 A C -1.731 175.985 177.584 0.220 0.000 1.067 195 A CA -0.170 51.946 52.037 0.132 0.000 0.683 195 A CB 0.709 19.759 19.000 0.083 0.000 1.281 195 A HN 0.590 nan 8.150 nan 0.000 0.407 196 F N 2.053 122.054 119.950 0.085 0.000 2.467 196 F HA 0.741 5.273 4.527 0.009 0.000 0.336 196 F C -0.743 175.160 175.800 0.171 0.000 1.123 196 F CA -1.393 56.670 58.000 0.106 0.000 0.964 196 F CB 1.242 40.280 39.000 0.063 0.000 1.136 196 F HN 0.608 nan 8.300 nan 0.000 0.447 197 I N 7.853 128.227 120.570 -0.326 0.000 2.406 197 I HA 0.742 4.917 4.170 0.008 0.000 0.290 197 I C -1.926 173.875 176.117 -0.527 0.000 0.999 197 I CA -0.705 60.417 61.300 -0.297 0.000 1.124 197 I CB 1.465 39.474 38.000 0.015 0.000 1.289 197 I HN 0.516 nan 8.210 nan 0.000 0.441 198 V N 6.885 126.578 119.914 -0.368 0.000 2.932 198 V HA 0.433 4.558 4.120 0.008 0.000 0.307 198 V C -0.917 175.202 176.094 0.042 0.000 1.147 198 V CA -0.415 61.768 62.300 -0.196 0.000 0.951 198 V CB 2.516 34.169 31.823 -0.283 0.000 1.031 198 V HN 0.854 nan 8.190 nan 0.000 0.426 199 E N 6.734 127.008 120.200 0.124 0.000 2.259 199 E HA 0.303 4.658 4.350 0.008 0.000 0.281 199 E C -1.948 174.801 176.600 0.247 0.000 1.027 199 E CA -1.585 54.886 56.400 0.119 0.000 0.838 199 E CB 1.482 31.206 29.700 0.041 0.000 1.066 199 E HN 0.495 nan 8.360 nan 0.000 0.401 200 P HA -0.090 nan 4.420 nan 0.000 0.221 200 P C -0.285 177.185 177.300 0.282 0.000 1.145 200 P CA 1.266 64.502 63.100 0.227 0.000 0.795 200 P CB 0.331 32.140 31.700 0.181 0.000 0.775 201 I N -1.311 119.386 120.570 0.211 0.000 2.586 201 I HA 0.147 4.322 4.170 0.008 0.000 0.288 201 I C -0.293 175.830 176.117 0.011 0.000 1.147 201 I CA -0.792 60.603 61.300 0.158 0.000 1.047 201 I CB 2.425 40.503 38.000 0.130 0.000 1.244 201 I HN -0.322 nan 8.210 nan 0.000 0.429 202 Q N 3.654 123.344 119.800 -0.183 0.000 2.281 202 Q HA 0.156 4.501 4.340 0.008 0.000 0.267 202 Q C 1.000 176.938 176.000 -0.104 0.000 1.053 202 Q CA 0.136 55.776 55.803 -0.272 0.000 0.905 202 Q CB 1.743 30.132 28.738 -0.581 0.000 1.195 202 Q HN 0.936 nan 8.270 nan 0.000 0.398 203 G N 2.497 111.268 108.800 -0.048 0.000 2.551 203 G HA2 -0.219 3.746 3.960 0.008 0.000 0.214 203 G HA3 -0.219 3.746 3.960 0.008 0.000 0.214 203 G C 1.013 175.925 174.900 0.021 0.000 1.250 203 G CA 0.240 45.344 45.100 0.007 0.000 0.825 203 G HN 0.498 nan 8.290 nan 0.000 0.549 204 E N 0.654 120.858 120.200 0.008 0.000 2.347 204 E HA 0.179 4.534 4.350 0.008 0.000 0.196 204 E C 2.553 179.211 176.600 0.095 0.000 1.008 204 E CA 0.761 57.167 56.400 0.010 0.000 0.852 204 E CB -0.286 29.391 29.700 -0.038 0.000 0.783 204 E HN 0.309 nan 8.360 nan 0.000 0.505 205 A N -0.476 122.399 122.820 0.090 0.000 2.067 205 A HA 0.187 4.512 4.320 0.008 0.000 0.219 205 A C 1.518 179.180 177.584 0.130 0.000 1.158 205 A CA 1.271 53.385 52.037 0.129 0.000 0.661 205 A CB -0.196 18.774 19.000 -0.050 0.000 0.801 205 A HN 0.304 nan 8.150 nan 0.000 0.452 206 G N -2.165 106.687 108.800 0.086 0.000 2.321 206 G HA2 0.194 4.159 3.960 0.008 0.000 0.177 206 G HA3 0.194 4.159 3.960 0.008 0.000 0.177 206 G C 0.267 175.193 174.900 0.043 0.000 1.072 206 G CA -0.192 44.962 45.100 0.089 0.000 0.768 206 G HN 1.311 nan 8.290 nan 0.000 0.481 207 V N -0.901 119.029 119.914 0.027 0.000 5.961 207 V HA -0.250 3.875 4.120 0.008 0.000 0.311 207 V C 0.935 177.039 176.094 0.018 0.000 0.552 207 V CA 1.422 63.738 62.300 0.026 0.000 0.641 207 V CB -1.693 30.156 31.823 0.043 0.000 0.286 207 V HN 0.731 nan 8.190 nan 0.000 0.939 208 I N 0.878 121.438 120.570 -0.018 0.000 2.347 208 I HA 0.252 4.427 4.170 0.008 0.000 0.294 208 I C 0.440 176.609 176.117 0.088 0.000 1.090 208 I CA -0.105 61.196 61.300 0.002 0.000 1.314 208 I CB 1.046 39.007 38.000 -0.065 0.000 1.423 208 I HN 0.165 nan 8.210 nan 0.000 0.503 209 V N 9.054 129.038 119.914 0.116 0.000 2.461 209 V HA 0.261 4.386 4.120 0.008 0.000 0.275 209 V C -1.563 174.638 176.094 0.179 0.000 1.047 209 V CA -1.272 61.124 62.300 0.161 0.000 0.955 209 V CB 0.458 32.347 31.823 0.110 0.000 0.988 209 V HN 0.611 nan 8.190 nan 0.000 0.471 210 P HA 0.290 nan 4.420 nan 0.000 0.278 210 P C -0.212 177.119 177.300 0.051 0.000 1.266 210 P CA -0.434 62.680 63.100 0.023 0.000 0.807 210 P CB 0.831 32.446 31.700 -0.142 0.000 1.094 211 S N -0.304 115.392 115.700 -0.007 0.000 2.573 211 S HA 0.070 4.545 4.470 0.008 0.000 0.277 211 S C 0.214 174.899 174.600 0.141 0.000 1.346 211 S CA -0.603 57.632 58.200 0.058 0.000 1.034 211 S CB -0.209 63.006 63.200 0.025 0.000 0.879 211 S HN 0.375 nan 8.310 nan 0.000 0.528 212 D N 2.174 122.679 120.400 0.173 0.000 2.478 212 D HA 0.018 4.663 4.640 0.008 0.000 0.234 212 D C 0.633 177.042 176.300 0.182 0.000 1.154 212 D CA 0.812 54.959 54.000 0.246 0.000 0.874 212 D CB 0.050 40.954 40.800 0.173 0.000 1.198 212 D HN 0.715 nan 8.370 nan 0.000 0.455 213 N N 0.352 119.172 118.700 0.200 0.000 2.967 213 N HA -0.296 4.449 4.740 0.008 0.000 0.212 213 N C 0.927 176.484 175.510 0.078 0.000 0.884 213 N CA 0.962 54.087 53.050 0.125 0.000 1.030 213 N CB -1.575 36.970 38.487 0.097 0.000 1.018 213 N HN 0.564 nan 8.380 nan 0.000 0.596 214 Y N 2.044 122.299 120.300 -0.074 0.000 2.114 214 Y HA 0.022 4.576 4.550 0.008 0.000 0.284 214 Y C 2.350 178.149 175.900 -0.169 0.000 1.143 214 Y CA 2.064 60.078 58.100 -0.143 0.000 1.135 214 Y CB -0.626 37.711 38.460 -0.206 0.000 0.980 214 Y HN 0.230 nan 8.280 nan 0.000 0.499 215 L N -0.154 120.853 121.223 -0.359 0.000 2.141 215 L HA -0.197 4.147 4.340 0.008 0.000 0.209 215 L C 2.491 179.217 176.870 -0.239 0.000 1.094 215 L CA 1.529 56.116 54.840 -0.422 0.000 0.763 215 L CB -0.626 41.179 42.059 -0.424 0.000 0.908 215 L HN 0.239 nan 8.230 nan 0.000 0.437 216 Q N 0.621 120.375 119.800 -0.076 0.000 2.084 216 Q HA -0.137 4.208 4.340 0.008 0.000 0.202 216 Q C 2.110 178.120 176.000 0.018 0.000 0.978 216 Q CA 2.007 57.858 55.803 0.079 0.000 0.844 216 Q CB -0.546 28.266 28.738 0.122 0.000 0.898 216 Q HN 0.393 nan 8.270 nan 0.000 0.426 217 G N -0.702 108.044 108.800 -0.090 0.000 2.408 217 G HA2 -0.164 3.801 3.960 0.008 0.000 0.217 217 G HA3 -0.164 3.801 3.960 0.008 0.000 0.217 217 G C 1.438 176.204 174.900 -0.224 0.000 1.150 217 G CA 0.895 45.923 45.100 -0.119 0.000 0.776 217 G HN 0.295 nan 8.290 nan 0.000 0.542 218 V N -0.006 119.651 119.914 -0.428 0.000 2.261 218 V HA -0.212 3.913 4.120 0.008 0.000 0.246 218 V C 2.275 178.111 176.094 -0.431 0.000 1.047 218 V CA 1.685 63.646 62.300 -0.564 0.000 1.015 218 V CB -0.771 30.533 31.823 -0.865 0.000 0.642 218 V HN 0.389 nan 8.190 nan 0.000 0.446 219 Y N 1.806 121.773 120.300 -0.555 0.000 2.002 219 Y HA -0.324 4.231 4.550 0.008 0.000 0.268 219 Y C 2.543 178.374 175.900 -0.114 0.000 1.177 219 Y CA 2.040 60.000 58.100 -0.232 0.000 1.111 219 Y CB -0.892 37.541 38.460 -0.046 0.000 0.952 219 Y HN 0.398 nan 8.280 nan 0.000 0.491 220 D N -0.220 120.151 120.400 -0.047 0.000 2.097 220 D HA -0.195 4.450 4.640 0.008 0.000 0.195 220 D C 2.499 178.746 176.300 -0.088 0.000 0.989 220 D CA 1.841 55.771 54.000 -0.117 0.000 0.827 220 D CB -0.525 40.227 40.800 -0.079 0.000 0.966 220 D HN 0.431 nan 8.370 nan 0.000 0.456 221 I N 0.661 121.193 120.570 -0.062 0.000 2.226 221 I HA -0.270 3.905 4.170 0.008 0.000 0.245 221 I C 2.502 178.674 176.117 0.092 0.000 1.100 221 I CA 0.660 61.974 61.300 0.024 0.000 1.374 221 I CB -0.211 37.782 38.000 -0.011 0.000 1.057 221 I HN 0.068 nan 8.210 nan 0.000 0.413 222 C N 0.586 119.896 119.300 0.017 0.000 2.432 222 C HA -0.171 4.294 4.460 0.008 0.000 0.277 222 C C 2.871 177.913 174.990 0.087 0.000 1.249 222 C CA 0.849 59.916 59.018 0.081 0.000 1.725 222 C CB -0.876 26.923 27.740 0.099 0.000 2.028 222 C HN 0.443 nan 8.230 nan 0.000 0.477 223 K N 0.832 121.243 120.400 0.017 0.000 2.063 223 K HA -0.174 4.151 4.320 0.008 0.000 0.208 223 K C 2.153 178.725 176.600 -0.046 0.000 1.048 223 K CA 1.290 57.562 56.287 -0.025 0.000 0.928 223 K CB -0.157 32.267 32.500 -0.127 0.000 0.713 223 K HN 0.343 nan 8.250 nan 0.000 0.442 224 K N -0.213 120.121 120.400 -0.109 0.000 2.097 224 K HA -0.149 4.176 4.320 0.008 0.000 0.206 224 K C 1.543 177.947 176.600 -0.326 0.000 1.049 224 K CA 1.427 57.555 56.287 -0.265 0.000 0.933 224 K CB -0.051 32.196 32.500 -0.422 0.000 0.717 224 K HN 0.337 nan 8.250 nan 0.000 0.442 225 Y N 0.114 120.413 120.300 -0.001 0.000 2.485 225 Y HA 0.095 4.650 4.550 0.008 0.000 0.260 225 Y C 0.283 176.220 175.900 0.062 0.000 1.173 225 Y CA -0.585 57.525 58.100 0.017 0.000 1.252 225 Y CB 0.152 38.611 38.460 -0.001 0.000 1.123 225 Y HN 0.120 nan 8.280 nan 0.000 0.524 226 N N 0.851 119.661 118.700 0.183 0.000 2.727 226 N HA -0.171 4.574 4.740 0.008 0.000 0.251 226 N C -1.700 174.007 175.510 0.328 0.000 1.040 226 N CA 0.396 53.589 53.050 0.239 0.000 0.712 226 N CB -1.219 37.405 38.487 0.228 0.000 0.912 226 N HN 0.062 nan 8.380 nan 0.000 0.545 227 V N 1.892 121.943 119.914 0.228 0.000 2.540 227 V HA 0.416 4.541 4.120 0.008 0.000 0.302 227 V C 0.840 176.981 176.094 0.078 0.000 1.035 227 V CA -0.937 61.477 62.300 0.190 0.000 0.873 227 V CB 1.837 33.761 31.823 0.169 0.000 0.992 227 V HN 0.204 nan 8.190 nan 0.000 0.428 228 L N 4.853 126.026 121.223 -0.084 0.000 2.455 228 L HA 0.208 4.553 4.340 0.008 0.000 0.272 228 L C -0.244 176.701 176.870 0.125 0.000 1.174 228 L CA 0.108 54.853 54.840 -0.160 0.000 0.869 228 L CB 0.059 41.889 42.059 -0.381 0.000 1.130 228 L HN 0.566 nan 8.230 nan 0.000 0.474 229 F N 5.231 125.175 119.950 -0.011 0.000 2.375 229 F HA 0.369 4.901 4.527 0.008 0.000 0.362 229 F C -0.307 175.482 175.800 -0.018 0.000 1.129 229 F CA -1.144 56.889 58.000 0.056 0.000 1.154 229 F CB 0.644 39.717 39.000 0.122 0.000 1.205 229 F HN 0.004 nan 8.300 nan 0.000 0.513 230 V N 6.880 126.878 119.914 0.141 0.000 2.333 230 V HA 0.576 4.701 4.120 0.008 0.000 0.274 230 V C 0.332 176.328 176.094 -0.163 0.000 1.028 230 V CA -0.782 61.452 62.300 -0.110 0.000 0.851 230 V CB 0.563 32.360 31.823 -0.043 0.000 1.000 230 V HN 0.925 nan 8.190 nan 0.000 0.456 231 A N 3.470 126.071 122.820 -0.364 0.000 2.269 231 A HA 0.492 4.817 4.320 0.008 0.000 0.302 231 A C -0.033 177.451 177.584 -0.166 0.000 1.266 231 A CA -0.365 51.520 52.037 -0.253 0.000 0.894 231 A CB 0.315 19.090 19.000 -0.374 0.000 1.147 231 A HN 0.785 nan 8.150 nan 0.000 0.537 232 D N 2.614 122.961 120.400 -0.089 0.000 2.393 232 D HA 0.156 4.801 4.640 0.008 0.000 0.232 232 D C 0.166 176.433 176.300 -0.055 0.000 1.192 232 D CA 0.080 54.036 54.000 -0.074 0.000 0.882 232 D CB 0.609 41.382 40.800 -0.044 0.000 1.038 232 D HN 0.511 nan 8.370 nan 0.000 0.499 233 E N 3.016 123.170 120.200 -0.076 0.000 2.569 233 E HA 0.058 4.413 4.350 0.008 0.000 0.205 233 E C 1.574 178.144 176.600 -0.050 0.000 1.006 233 E CA -0.063 56.301 56.400 -0.060 0.000 0.985 233 E CB 0.968 30.613 29.700 -0.093 0.000 1.060 233 E HN 0.336 nan 8.360 nan 0.000 0.460 234 V N 1.191 121.077 119.914 -0.047 0.000 2.392 234 V HA -0.274 3.851 4.120 0.008 0.000 0.249 234 V C 2.192 178.276 176.094 -0.017 0.000 1.059 234 V CA 1.754 64.031 62.300 -0.038 0.000 1.051 234 V CB -0.197 31.600 31.823 -0.044 0.000 0.658 234 V HN 0.300 nan 8.190 nan 0.000 0.455 235 Q N -0.470 119.327 119.800 -0.004 0.000 2.394 235 Q HA -0.002 4.343 4.340 0.008 0.000 0.218 235 Q C 2.335 178.345 176.000 0.016 0.000 0.907 235 Q CA 1.473 57.286 55.803 0.017 0.000 0.919 235 Q CB -0.201 28.558 28.738 0.034 0.000 1.051 235 Q HN 0.807 nan 8.270 nan 0.000 0.538 236 T N -1.888 112.676 114.554 0.016 0.000 3.067 236 T HA 0.172 4.527 4.350 0.008 0.000 0.257 236 T C 1.109 175.817 174.700 0.014 0.000 1.105 236 T CA 0.431 62.552 62.100 0.034 0.000 1.104 236 T CB -0.027 68.879 68.868 0.064 0.000 0.925 236 T HN 0.145 nan 8.240 nan 0.000 0.498 237 G N 1.076 109.865 108.800 -0.019 0.000 2.563 237 G HA2 0.495 4.460 3.960 0.008 0.000 0.283 237 G HA3 0.495 4.460 3.960 0.008 0.000 0.283 237 G C -0.076 174.800 174.900 -0.040 0.000 1.309 237 G CA -0.949 44.121 45.100 -0.050 0.000 1.022 237 G HN 0.673 nan 8.290 nan 0.000 0.501 238 L N -0.710 120.482 121.223 -0.053 0.000 3.597 238 L HA -0.252 4.092 4.340 0.008 0.000 0.440 238 L C 1.627 178.480 176.870 -0.028 0.000 1.277 238 L CA 0.540 55.359 54.840 -0.035 0.000 0.852 238 L CB -1.820 40.223 42.059 -0.026 0.000 1.708 238 L HN 1.800 nan 8.230 nan 0.000 0.885 239 G N -0.733 108.050 108.800 -0.028 0.000 2.258 239 G HA2 -0.383 3.582 3.960 0.008 0.000 0.233 239 G HA3 -0.383 3.582 3.960 0.008 0.000 0.233 239 G C 0.780 175.675 174.900 -0.007 0.000 1.006 239 G CA 0.698 45.788 45.100 -0.018 0.000 0.620 239 G HN 0.450 nan 8.290 nan 0.000 0.511 240 R N 1.638 122.134 120.500 -0.007 0.000 2.103 240 R HA -0.062 4.283 4.340 0.008 0.000 0.242 240 R C 2.547 178.865 176.300 0.030 0.000 1.142 240 R CA 3.074 59.172 56.100 -0.004 0.000 0.960 240 R CB -1.010 29.288 30.300 -0.004 0.000 0.858 240 R HN 0.805 nan 8.270 nan 0.000 0.439 241 T N -3.896 110.709 114.554 0.085 0.000 3.163 241 T HA 0.346 4.701 4.350 0.008 0.000 0.252 241 T C 1.090 175.937 174.700 0.245 0.000 1.056 241 T CA 0.211 62.414 62.100 0.171 0.000 0.947 241 T CB 0.350 69.383 68.868 0.275 0.000 1.016 241 T HN 0.450 nan 8.240 nan 0.000 0.554 242 G N 0.867 109.739 108.800 0.119 0.000 2.176 242 G HA2 -0.164 3.801 3.960 0.008 0.000 0.232 242 G HA3 -0.164 3.801 3.960 0.008 0.000 0.232 242 G C -0.085 174.820 174.900 0.009 0.000 0.986 242 G CA -0.103 45.051 45.100 0.092 0.000 0.643 242 G HN 0.604 nan 8.290 nan 0.000 0.522 243 K N -0.637 119.723 120.400 -0.067 0.000 2.444 243 K HA 0.635 4.960 4.320 0.008 0.000 0.252 243 K C 1.323 177.875 176.600 -0.081 0.000 0.993 243 K CA -0.904 55.306 56.287 -0.128 0.000 0.847 243 K CB 1.388 33.680 32.500 -0.345 0.000 1.340 243 K HN 0.004 nan 8.250 nan 0.000 0.446 244 L N 0.482 121.683 121.223 -0.038 0.000 2.131 244 L HA -0.034 4.311 4.340 0.008 0.000 0.210 244 L C 0.388 177.127 176.870 -0.218 0.000 1.092 244 L CA 1.368 56.163 54.840 -0.075 0.000 0.759 244 L CB -0.009 42.057 42.059 0.013 0.000 0.903 244 L HN 0.257 nan 8.230 nan 0.000 0.435 245 L N -2.748 118.200 121.223 -0.458 0.000 2.431 245 L HA 0.173 4.518 4.340 0.008 0.000 0.266 245 L C 0.768 177.478 176.870 -0.266 0.000 0.978 245 L CA -0.647 53.939 54.840 -0.424 0.000 0.822 245 L CB 2.327 44.006 42.059 -0.634 0.000 1.310 245 L HN -0.121 nan 8.230 nan 0.000 0.409 246 C N 1.785 121.052 119.300 -0.055 0.000 2.403 246 C HA -0.129 4.335 4.460 0.008 0.000 0.279 246 C C 2.437 177.599 174.990 0.288 0.000 1.269 246 C CA 1.302 60.422 59.018 0.171 0.000 1.774 246 C CB -0.151 27.731 27.740 0.236 0.000 1.993 246 C HN 0.729 nan 8.230 nan 0.000 0.496 247 V N -0.168 119.833 119.914 0.146 0.000 2.626 247 V HA -0.190 3.935 4.120 0.008 0.000 0.252 247 V C 2.120 178.393 176.094 0.297 0.000 1.067 247 V CA 2.204 64.638 62.300 0.224 0.000 1.081 247 V CB -0.840 31.005 31.823 0.035 0.000 0.686 247 V HN 0.698 nan 8.190 nan 0.000 0.468 248 H N -1.661 117.435 119.070 0.043 0.000 2.518 248 H HA -0.142 4.419 4.556 0.009 0.000 0.289 248 H C 2.099 177.380 175.328 -0.079 0.000 1.051 248 H CA 1.014 57.035 56.048 -0.044 0.000 1.280 248 H CB 0.114 29.799 29.762 -0.127 0.000 1.380 248 H HN 0.559 nan 8.280 nan 0.000 0.566 249 H N -0.442 118.693 119.070 0.108 0.000 2.423 249 H HA -0.109 4.452 4.556 0.008 0.000 0.297 249 H C 0.823 175.981 175.328 -0.283 0.000 1.075 249 H CA 1.141 57.076 56.048 -0.188 0.000 1.342 249 H CB 0.115 29.584 29.762 -0.490 0.000 1.395 249 H HN 0.533 nan 8.280 nan 0.000 0.530 250 Y N -0.135 120.275 120.300 0.184 0.000 2.507 250 Y HA 0.137 4.692 4.550 0.008 0.000 0.254 250 Y C 0.455 176.399 175.900 0.073 0.000 1.171 250 Y CA -0.647 57.526 58.100 0.121 0.000 1.238 250 Y CB 0.026 38.556 38.460 0.115 0.000 1.148 250 Y HN -0.052 nan 8.280 nan 0.000 0.525 251 N N 0.799 119.601 118.700 0.170 0.000 2.702 251 N HA -0.183 4.562 4.740 0.008 0.000 0.255 251 N C -0.578 174.967 175.510 0.058 0.000 0.983 251 N CA 0.757 53.862 53.050 0.091 0.000 0.768 251 N CB -0.981 37.539 38.487 0.055 0.000 0.918 251 N HN 0.283 nan 8.380 nan 0.000 0.540 252 V N -0.794 119.114 119.914 -0.011 0.000 2.630 252 V HA 0.469 4.594 4.120 0.008 0.000 0.305 252 V C 0.071 175.975 176.094 -0.317 0.000 1.046 252 V CA -0.770 61.291 62.300 -0.397 0.000 0.934 252 V CB 1.820 33.405 31.823 -0.395 0.000 1.003 252 V HN 0.140 nan 8.190 nan 0.000 0.451 253 K N 6.503 126.607 120.400 -0.493 0.000 2.464 253 K HA 0.495 4.820 4.320 0.008 0.000 0.252 253 K C -2.677 173.874 176.600 -0.082 0.000 1.000 253 K CA -1.757 54.456 56.287 -0.122 0.000 0.951 253 K CB 1.781 34.302 32.500 0.035 0.000 1.183 253 K HN 0.539 nan 8.250 nan 0.000 0.445 254 P HA 0.012 nan 4.420 nan 0.000 0.269 254 P C 0.019 177.281 177.300 -0.064 0.000 1.215 254 P CA -0.172 62.592 63.100 -0.560 0.000 0.780 254 P CB 0.745 31.859 31.700 -0.977 0.000 0.898 255 D N -0.079 120.296 120.400 -0.042 0.000 2.183 255 D HA -0.021 4.624 4.640 0.008 0.000 0.203 255 D C 0.408 176.676 176.300 -0.054 0.000 0.969 255 D CA 1.436 55.446 54.000 0.017 0.000 0.842 255 D CB 0.152 40.912 40.800 -0.067 0.000 0.957 255 D HN 0.090 nan 8.370 nan 0.000 0.484 256 V N 1.613 121.402 119.914 -0.208 0.000 2.709 256 V HA 0.282 4.407 4.120 0.008 0.000 0.308 256 V C -0.438 175.415 176.094 -0.402 0.000 1.062 256 V CA -0.829 61.288 62.300 -0.305 0.000 0.901 256 V CB 3.099 34.792 31.823 -0.216 0.000 1.003 256 V HN -0.100 nan 8.190 nan 0.000 0.425 257 I N 4.913 125.177 120.570 -0.510 0.000 2.404 257 I HA 0.487 4.662 4.170 0.008 0.000 0.293 257 I C -0.378 175.566 176.117 -0.288 0.000 0.992 257 I CA -0.469 60.577 61.300 -0.423 0.000 1.149 257 I CB 1.834 39.510 38.000 -0.539 0.000 1.315 257 I HN 0.409 nan 8.210 nan 0.000 0.446 258 L N 6.720 127.816 121.223 -0.211 0.000 2.296 258 L HA 0.585 4.930 4.340 0.008 0.000 0.286 258 L C -0.407 176.386 176.870 -0.128 0.000 1.023 258 L CA -0.503 54.244 54.840 -0.156 0.000 0.812 258 L CB 1.469 43.448 42.059 -0.132 0.000 1.223 258 L HN 0.323 nan 8.230 nan 0.000 0.421 259 L N 2.168 123.327 121.223 -0.107 0.000 2.341 259 L HA 0.928 5.273 4.340 0.008 0.000 0.267 259 L C 0.350 177.187 176.870 -0.055 0.000 1.009 259 L CA -0.429 54.365 54.840 -0.077 0.000 0.819 259 L CB 2.218 44.235 42.059 -0.069 0.000 1.323 259 L HN 0.790 nan 8.230 nan 0.000 0.425 260 G N -0.491 108.287 108.800 -0.038 0.000 2.588 260 G HA2 0.331 4.296 3.960 0.008 0.000 0.281 260 G HA3 0.331 4.296 3.960 0.008 0.000 0.281 260 G C -0.677 174.217 174.900 -0.010 0.000 1.223 260 G CA -0.283 44.803 45.100 -0.023 0.000 0.871 260 G HN 0.394 nan 8.290 nan 0.000 0.492 261 K N -0.937 119.462 120.400 -0.001 0.000 5.335 261 K HA -0.346 3.979 4.320 0.008 0.000 0.272 261 K C 2.238 178.843 176.600 0.008 0.000 0.665 261 K CA 2.759 59.050 56.287 0.007 0.000 0.885 261 K CB -1.959 30.547 32.500 0.011 0.000 0.784 261 K HN 1.509 nan 8.250 nan 0.000 0.859 262 A N 1.084 123.902 122.820 -0.004 0.000 2.178 262 A HA -0.049 4.275 4.320 0.008 0.000 0.218 262 A C 2.124 179.705 177.584 -0.005 0.000 1.157 262 A CA 1.519 53.550 52.037 -0.009 0.000 0.689 262 A CB -0.298 18.688 19.000 -0.022 0.000 0.787 262 A HN 0.333 nan 8.150 nan 0.000 0.465 263 L N 0.403 121.625 121.223 -0.001 0.000 2.197 263 L HA -0.204 4.141 4.340 0.008 0.000 0.215 263 L C 2.617 179.488 176.870 0.002 0.000 1.095 263 L CA 2.442 57.281 54.840 -0.001 0.000 0.764 263 L CB -0.495 41.566 42.059 0.003 0.000 0.897 263 L HN 0.610 nan 8.230 nan 0.000 0.436 264 S N -2.694 113.025 115.700 0.031 0.000 2.540 264 S HA 0.315 4.790 4.470 0.008 0.000 0.222 264 S C 1.462 176.119 174.600 0.095 0.000 1.008 264 S CA 0.205 58.445 58.200 0.066 0.000 0.939 264 S CB 0.232 63.516 63.200 0.140 0.000 0.865 264 S HN 0.468 nan 8.310 nan 0.000 0.499 265 G N 1.301 110.139 108.800 0.064 0.000 2.258 265 G HA2 0.030 3.995 3.960 0.008 0.000 0.274 265 G HA3 0.030 3.995 3.960 0.008 0.000 0.274 265 G C 1.169 176.184 174.900 0.191 0.000 1.021 265 G CA 0.475 45.634 45.100 0.098 0.000 0.798 265 G HN 1.874 nan 8.290 nan 0.000 0.507 266 G N -1.750 107.120 108.800 0.115 0.000 2.179 266 G HA2 -0.347 3.618 3.960 0.008 0.000 0.260 266 G HA3 -0.347 3.618 3.960 0.008 0.000 0.260 266 G C 0.733 175.661 174.900 0.048 0.000 0.977 266 G CA 1.183 46.312 45.100 0.048 0.000 0.641 266 G HN 0.932 nan 8.290 nan 0.000 0.533 267 H N -2.093 117.015 119.070 0.063 0.000 2.548 267 H HA 0.333 4.895 4.556 0.009 0.000 0.265 267 H C 0.256 175.687 175.328 0.171 0.000 0.969 267 H CA 1.161 57.268 56.048 0.099 0.000 1.155 267 H CB 0.579 30.401 29.762 0.101 0.000 1.394 267 H HN 0.500 nan 8.280 nan 0.000 0.570 268 Y N -0.062 120.287 120.300 0.082 0.000 2.583 268 Y HA 0.173 4.729 4.550 0.011 0.000 0.330 268 Y C -2.636 173.271 175.900 0.011 0.000 1.185 268 Y CA -2.208 55.914 58.100 0.037 0.000 1.107 268 Y CB 1.686 40.176 38.460 0.050 0.000 1.344 268 Y HN -0.150 nan 8.280 nan 0.000 0.463 269 P HA 0.389 nan 4.420 nan 0.000 0.274 269 P C -0.998 176.419 177.300 0.195 0.000 1.291 269 P CA 0.705 63.837 63.100 0.054 0.000 0.815 269 P CB 0.098 31.757 31.700 -0.069 0.000 0.897 270 I N 2.273 122.922 120.570 0.132 0.000 2.499 270 I HA 0.421 4.596 4.170 0.008 0.000 0.288 270 I C 0.272 176.413 176.117 0.040 0.000 1.048 270 I CA -0.528 60.833 61.300 0.101 0.000 1.062 270 I CB 2.295 40.343 38.000 0.079 0.000 1.238 270 I HN 0.282 nan 8.210 nan 0.000 0.426 271 S N 4.285 119.997 115.700 0.021 0.000 2.697 271 S HA 0.999 5.474 4.470 0.008 0.000 0.289 271 S C -0.891 173.697 174.600 -0.020 0.000 1.149 271 S CA -0.765 57.429 58.200 -0.011 0.000 0.850 271 S CB 2.728 65.912 63.200 -0.026 0.000 1.151 271 S HN 0.957 nan 8.310 nan 0.000 0.491 272 A N 0.228 123.022 122.820 -0.043 0.000 2.577 272 A HA 0.681 5.006 4.320 0.008 0.000 0.297 272 A C -1.612 175.922 177.584 -0.084 0.000 1.060 272 A CA -0.664 51.342 52.037 -0.051 0.000 0.697 272 A CB 1.307 20.284 19.000 -0.039 0.000 1.281 272 A HN 1.227 nan 8.150 nan 0.000 0.402 273 V N 2.128 121.989 119.914 -0.089 0.000 2.487 273 V HA 0.596 4.721 4.120 0.008 0.000 0.298 273 V C -0.787 175.222 176.094 -0.141 0.000 1.028 273 V CA -0.363 61.861 62.300 -0.126 0.000 0.860 273 V CB 1.235 32.993 31.823 -0.108 0.000 0.991 273 V HN 0.725 nan 8.190 nan 0.000 0.427 274 L N 4.200 125.279 121.223 -0.240 0.000 2.329 274 L HA 0.978 5.322 4.340 0.008 0.000 0.279 274 L C 0.108 176.742 176.870 -0.393 0.000 1.014 274 L CA -0.028 54.632 54.840 -0.301 0.000 0.814 274 L CB 1.924 43.728 42.059 -0.424 0.000 1.257 274 L HN 0.860 nan 8.230 nan 0.000 0.424 275 A N 1.946 124.675 122.820 -0.152 0.000 2.612 275 A HA 0.673 4.998 4.320 0.008 0.000 0.293 275 A C -1.220 176.471 177.584 0.177 0.000 1.075 275 A CA -0.827 51.206 52.037 -0.007 0.000 0.680 275 A CB 1.116 20.085 19.000 -0.051 0.000 1.279 275 A HN 0.534 nan 8.150 nan 0.000 0.411 276 N N 0.574 119.413 118.700 0.232 0.000 2.399 276 N HA 0.122 4.867 4.740 0.008 0.000 0.250 276 N C 0.263 175.832 175.510 0.098 0.000 1.272 276 N CA -0.249 52.889 53.050 0.146 0.000 0.928 276 N CB 0.567 39.114 38.487 0.099 0.000 1.158 276 N HN 0.630 nan 8.380 nan 0.000 0.463 277 D N 0.286 120.736 120.400 0.084 0.000 2.133 277 D HA -0.186 4.459 4.640 0.008 0.000 0.195 277 D C 1.191 177.552 176.300 0.101 0.000 0.997 277 D CA 1.215 55.264 54.000 0.082 0.000 0.840 277 D CB -0.187 40.654 40.800 0.067 0.000 0.947 277 D HN 0.650 nan 8.370 nan 0.000 0.452 278 D N 0.185 120.653 120.400 0.113 0.000 2.263 278 D HA -0.154 4.491 4.640 0.008 0.000 0.208 278 D C 2.110 178.557 176.300 0.244 0.000 0.971 278 D CA 0.631 54.728 54.000 0.162 0.000 0.867 278 D CB -0.315 40.587 40.800 0.170 0.000 0.929 278 D HN 0.325 nan 8.370 nan 0.000 0.492 279 I N -0.600 120.072 120.570 0.170 0.000 2.512 279 I HA -0.059 4.115 4.170 0.008 0.000 0.247 279 I C 2.514 178.718 176.117 0.145 0.000 1.094 279 I CA 0.217 61.611 61.300 0.157 0.000 1.427 279 I CB -0.159 37.799 38.000 -0.071 0.000 1.149 279 I HN -0.135 nan 8.210 nan 0.000 0.438 280 M N 0.963 120.618 119.600 0.092 0.000 2.159 280 M HA -0.099 4.386 4.480 0.008 0.000 0.263 280 M C 1.995 178.348 176.300 0.088 0.000 1.063 280 M CA 1.851 57.195 55.300 0.074 0.000 1.110 280 M CB -0.367 32.267 32.600 0.055 0.000 1.374 280 M HN 0.103 nan 8.290 nan 0.000 0.411 281 L N -1.231 120.050 121.223 0.097 0.000 2.450 281 L HA -0.150 4.195 4.340 0.008 0.000 0.224 281 L C 2.072 178.996 176.870 0.091 0.000 1.149 281 L CA 0.117 55.008 54.840 0.086 0.000 0.816 281 L CB -0.674 41.434 42.059 0.081 0.000 0.932 281 L HN 0.126 nan 8.230 nan 0.000 0.449 282 V N 0.320 120.304 119.914 0.118 0.000 2.594 282 V HA -0.177 3.948 4.120 0.008 0.000 0.253 282 V C 1.317 177.470 176.094 0.098 0.000 1.069 282 V CA 0.906 63.279 62.300 0.121 0.000 1.082 282 V CB -0.210 31.724 31.823 0.184 0.000 0.680 282 V HN 0.217 nan 8.190 nan 0.000 0.469 283 I N 1.307 121.929 120.570 0.087 0.000 2.533 283 I HA 0.154 4.329 4.170 0.008 0.000 0.284 283 I C 0.288 176.438 176.117 0.056 0.000 1.109 283 I CA 0.269 61.610 61.300 0.068 0.000 1.412 283 I CB 0.358 38.392 38.000 0.057 0.000 1.396 283 I HN 0.055 nan 8.210 nan 0.000 0.543 284 K N 6.514 126.943 120.400 0.049 0.000 2.281 284 K HA 0.592 4.917 4.320 0.008 0.000 0.242 284 K C -2.273 174.345 176.600 0.029 0.000 0.971 284 K CA -1.920 54.390 56.287 0.039 0.000 0.834 284 K CB 0.839 33.360 32.500 0.036 0.000 1.181 284 K HN 0.216 nan 8.250 nan 0.000 0.435 285 P HA 0.272 nan 4.420 nan 0.000 0.269 285 P C -0.492 176.811 177.300 0.005 0.000 1.215 285 P CA 0.156 63.261 63.100 0.008 0.000 0.780 285 P CB 0.368 32.069 31.700 0.002 0.000 0.898 286 G N 1.459 110.257 108.800 -0.003 0.000 3.391 286 G HA2 0.147 4.112 3.960 0.008 0.000 0.683 286 G HA3 0.147 4.112 3.960 0.008 0.000 0.683 286 G C -0.148 174.765 174.900 0.020 0.000 1.071 286 G CA 0.061 45.160 45.100 -0.002 0.000 0.904 286 G HN 0.613 nan 8.290 nan 0.000 0.452 287 E N 0.646 120.869 120.200 0.039 0.000 2.793 287 E HA 0.365 4.720 4.350 0.008 0.000 0.289 287 E C 0.291 176.972 176.600 0.135 0.000 1.106 287 E CA 0.463 56.903 56.400 0.066 0.000 2.106 287 E CB 0.034 29.765 29.700 0.051 0.000 2.139 287 E HN 2.108 nan 8.360 nan 0.000 1.086 288 H N -0.341 118.721 119.070 -0.014 0.000 4.089 288 H HA 0.262 4.823 4.556 0.008 0.000 0.337 288 H C -0.532 174.797 175.328 0.001 0.000 0.868 288 H CA 0.682 56.722 56.048 -0.014 0.000 0.994 288 H CB -0.877 28.875 29.762 -0.017 0.000 1.306 288 H HN 0.937 nan 8.280 nan 0.000 0.347 289 G N 2.963 111.622 108.800 -0.236 0.000 5.102 289 G HA2 0.534 4.499 3.960 0.008 0.000 0.212 289 G HA3 0.534 4.499 3.960 0.008 0.000 0.212 289 G C -0.746 174.041 174.900 -0.189 0.000 0.832 289 G CA 0.550 45.538 45.100 -0.186 0.000 0.718 289 G HN 1.365 nan 8.290 nan 0.000 0.506 290 S N -0.744 114.755 115.700 -0.335 0.000 2.738 290 S HA -0.158 4.317 4.470 0.008 0.000 0.857 290 S C 1.487 176.049 174.600 -0.063 0.000 0.820 290 S CA 1.014 59.125 58.200 -0.149 0.000 1.544 290 S CB -1.082 62.115 63.200 -0.004 0.000 1.111 290 S HN 1.648 nan 8.310 nan 0.000 0.235 291 T N 2.895 117.453 114.554 0.007 0.000 2.962 291 T HA -0.065 4.290 4.350 0.008 0.000 0.270 291 T C 1.356 176.017 174.700 -0.064 0.000 1.088 291 T CA 1.735 63.840 62.100 0.008 0.000 1.127 291 T CB -0.406 68.457 68.868 -0.009 0.000 0.883 291 T HN 0.715 nan 8.240 nan 0.000 0.493 292 Y N 2.323 122.638 120.300 0.024 0.000 2.516 292 Y HA 0.343 4.900 4.550 0.010 0.000 0.291 292 Y C 2.030 177.962 175.900 0.052 0.000 1.131 292 Y CA -0.454 57.682 58.100 0.060 0.000 1.281 292 Y CB -0.616 37.899 38.460 0.092 0.000 1.013 292 Y HN 0.345 nan 8.280 nan 0.000 0.554 293 G N 0.134 109.015 108.800 0.136 0.000 2.202 293 G HA2 0.292 4.257 3.960 0.008 0.000 0.251 293 G HA3 0.292 4.257 3.960 0.008 0.000 0.251 293 G C 1.079 176.003 174.900 0.041 0.000 1.219 293 G CA 0.411 45.556 45.100 0.075 0.000 0.943 293 G HN 0.661 nan 8.290 nan 0.000 0.465 294 G N 1.819 110.641 108.800 0.037 0.000 2.147 294 G HA2 -0.292 3.673 3.960 0.008 0.000 0.244 294 G HA3 -0.292 3.673 3.960 0.008 0.000 0.244 294 G C 0.422 175.320 174.900 -0.003 0.000 1.005 294 G CA 0.316 45.421 45.100 0.009 0.000 0.713 294 G HN 1.476 nan 8.290 nan 0.000 0.515 295 N N 0.145 118.848 118.700 0.005 0.000 2.453 295 N HA 0.449 5.194 4.740 0.008 0.000 0.253 295 N C -0.530 174.950 175.510 -0.051 0.000 1.252 295 N CA -0.847 52.194 53.050 -0.015 0.000 0.917 295 N CB 0.974 39.479 38.487 0.031 0.000 1.117 295 N HN 0.103 nan 8.380 nan 0.000 0.442 296 P HA -0.178 nan 4.420 nan 0.000 0.220 296 P C 1.276 178.520 177.300 -0.093 0.000 1.148 296 P CA 0.633 63.706 63.100 -0.045 0.000 0.803 296 P CB 0.143 31.835 31.700 -0.013 0.000 0.782 297 L N 0.414 121.563 121.223 -0.123 0.000 2.027 297 L HA 0.007 4.352 4.340 0.008 0.000 0.206 297 L C 2.564 179.204 176.870 -0.383 0.000 1.074 297 L CA 1.964 56.687 54.840 -0.195 0.000 0.745 297 L CB -1.683 40.300 42.059 -0.125 0.000 0.898 297 L HN -0.095 nan 8.230 nan 0.000 0.433 298 A N -0.555 121.914 122.820 -0.585 0.000 1.933 298 A HA -0.129 4.196 4.320 0.008 0.000 0.218 298 A C 2.440 179.869 177.584 -0.259 0.000 1.175 298 A CA 1.855 53.544 52.037 -0.582 0.000 0.628 298 A CB -1.122 17.606 19.000 -0.454 0.000 0.814 298 A HN 0.555 nan 8.150 nan 0.000 0.444 299 A N -0.546 122.168 122.820 -0.177 0.000 1.902 299 A HA -0.075 4.250 4.320 0.008 0.000 0.217 299 A C 2.442 179.949 177.584 -0.129 0.000 1.181 299 A CA 2.128 54.096 52.037 -0.114 0.000 0.623 299 A CB -0.801 18.158 19.000 -0.067 0.000 0.818 299 A HN 0.467 nan 8.150 nan 0.000 0.443 300 S N -0.313 115.307 115.700 -0.133 0.000 2.387 300 S HA -0.030 4.445 4.470 0.008 0.000 0.226 300 S C 1.791 176.299 174.600 -0.154 0.000 1.026 300 S CA 1.189 59.310 58.200 -0.132 0.000 0.972 300 S CB -0.434 62.705 63.200 -0.101 0.000 0.814 300 S HN 0.526 nan 8.310 nan 0.000 0.477 301 I N 0.957 121.432 120.570 -0.159 0.000 2.179 301 I HA -0.253 3.921 4.170 0.008 0.000 0.242 301 I C 2.720 178.746 176.117 -0.151 0.000 1.088 301 I CA 0.906 62.116 61.300 -0.149 0.000 1.357 301 I CB -0.402 37.526 38.000 -0.121 0.000 1.051 301 I HN 0.424 nan 8.210 nan 0.000 0.409 302 C N 0.420 119.634 119.300 -0.144 0.000 2.413 302 C HA -0.144 4.321 4.460 0.008 0.000 0.276 302 C C 2.904 177.767 174.990 -0.213 0.000 1.236 302 C CA 1.076 60.016 59.018 -0.130 0.000 1.735 302 C CB -0.744 26.939 27.740 -0.095 0.000 2.031 302 C HN 0.370 nan 8.230 nan 0.000 0.474 303 V N 0.823 120.551 119.914 -0.310 0.000 2.287 303 V HA -0.199 3.926 4.120 0.008 0.000 0.248 303 V C 2.586 178.391 176.094 -0.482 0.000 1.053 303 V CA 2.601 64.542 62.300 -0.598 0.000 1.027 303 V CB -0.893 30.614 31.823 -0.525 0.000 0.646 303 V HN 0.636 nan 8.190 nan 0.000 0.447 304 E N 0.420 120.446 120.200 -0.291 0.000 2.107 304 E HA -0.102 4.253 4.350 0.008 0.000 0.191 304 E C 2.094 178.574 176.600 -0.201 0.000 0.982 304 E CA 1.386 57.656 56.400 -0.218 0.000 0.809 304 E CB -0.448 29.146 29.700 -0.177 0.000 0.756 304 E HN 0.511 nan 8.360 nan 0.000 0.459 305 A N 0.337 123.045 122.820 -0.187 0.000 1.933 305 A HA -0.117 4.208 4.320 0.008 0.000 0.218 305 A C 2.241 179.757 177.584 -0.112 0.000 1.175 305 A CA 1.367 53.314 52.037 -0.151 0.000 0.628 305 A CB -0.639 18.300 19.000 -0.102 0.000 0.814 305 A HN 0.339 nan 8.150 nan 0.000 0.444 306 L N -0.538 120.632 121.223 -0.088 0.000 2.109 306 L HA -0.145 4.200 4.340 0.008 0.000 0.207 306 L C 2.306 179.206 176.870 0.049 0.000 1.086 306 L CA 0.862 55.715 54.840 0.022 0.000 0.760 306 L CB -0.589 41.577 42.059 0.177 0.000 0.910 306 L HN 0.308 nan 8.230 nan 0.000 0.437 307 N N 0.006 118.699 118.700 -0.013 0.000 2.061 307 N HA -0.176 4.569 4.740 0.008 0.000 0.193 307 N C 1.889 177.376 175.510 -0.038 0.000 1.030 307 N CA 1.384 54.440 53.050 0.010 0.000 0.856 307 N CB -0.577 37.878 38.487 -0.054 0.000 1.023 307 N HN 0.064 nan 8.380 nan 0.000 0.424 308 V N 1.517 121.357 119.914 -0.123 0.000 2.287 308 V HA -0.202 3.923 4.120 0.008 0.000 0.248 308 V C 2.455 178.483 176.094 -0.110 0.000 1.053 308 V CA 1.269 63.453 62.300 -0.193 0.000 1.027 308 V CB -0.561 30.997 31.823 -0.441 0.000 0.646 308 V HN 0.258 nan 8.190 nan 0.000 0.447 309 L N -0.974 120.201 121.223 -0.079 0.000 2.012 309 L HA -0.226 4.119 4.340 0.008 0.000 0.210 309 L C 2.297 179.159 176.870 -0.013 0.000 1.073 309 L CA 1.867 56.684 54.840 -0.039 0.000 0.748 309 L CB -0.353 41.693 42.059 -0.022 0.000 0.891 309 L HN 0.279 nan 8.230 nan 0.000 0.431 310 I N -0.647 119.926 120.570 0.005 0.000 2.193 310 I HA -0.240 3.935 4.170 0.008 0.000 0.240 310 I C 2.161 178.284 176.117 0.010 0.000 1.084 310 I CA 0.939 62.248 61.300 0.016 0.000 1.365 310 I CB -0.377 37.646 38.000 0.037 0.000 1.064 310 I HN 0.262 nan 8.210 nan 0.000 0.410 311 N N 0.917 119.623 118.700 0.010 0.000 2.149 311 N HA -0.192 4.553 4.740 0.008 0.000 0.188 311 N C 1.416 176.933 175.510 0.012 0.000 1.019 311 N CA 1.298 54.354 53.050 0.011 0.000 0.857 311 N CB -0.302 38.192 38.487 0.011 0.000 0.997 311 N HN 0.463 nan 8.380 nan 0.000 0.426 312 E N 0.476 120.680 120.200 0.008 0.000 2.489 312 E HA 0.072 4.427 4.350 0.008 0.000 0.193 312 E C -0.332 176.275 176.600 0.012 0.000 1.057 312 E CA -0.074 56.338 56.400 0.019 0.000 0.866 312 E CB 0.086 29.806 29.700 0.034 0.000 0.916 312 E HN 0.214 nan 8.360 nan 0.000 0.500 313 K N 0.297 120.700 120.400 0.006 0.000 3.077 313 K HA -0.213 4.112 4.320 0.008 0.000 0.264 313 K C 0.720 177.320 176.600 -0.000 0.000 1.008 313 K CA 0.011 56.300 56.287 0.003 0.000 0.740 313 K CB -1.594 30.909 32.500 0.006 0.000 1.273 313 K HN 0.225 nan 8.250 nan 0.000 0.477 314 L N -1.333 119.887 121.223 -0.005 0.000 2.141 314 L HA -0.249 4.096 4.340 0.008 0.000 0.209 314 L C 2.369 179.231 176.870 -0.013 0.000 1.094 314 L CA 1.454 56.287 54.840 -0.012 0.000 0.763 314 L CB -0.487 41.561 42.059 -0.018 0.000 0.908 314 L HN 0.529 nan 8.230 nan 0.000 0.437 315 C N 0.233 119.528 119.300 -0.009 0.000 2.413 315 C HA -0.155 4.310 4.460 0.008 0.000 0.276 315 C C 2.663 177.655 174.990 0.003 0.000 1.248 315 C CA 0.760 59.775 59.018 -0.004 0.000 1.742 315 C CB -0.729 27.009 27.740 -0.005 0.000 2.017 315 C HN 0.515 nan 8.230 nan 0.000 0.481 316 E N 1.005 121.206 120.200 0.002 0.000 2.072 316 E HA -0.141 4.214 4.350 0.008 0.000 0.191 316 E C 1.926 178.529 176.600 0.006 0.000 0.985 316 E CA 1.061 57.465 56.400 0.006 0.000 0.801 316 E CB -0.376 29.327 29.700 0.005 0.000 0.750 316 E HN 0.573 nan 8.360 nan 0.000 0.452 317 N N 0.171 118.871 118.700 -0.001 0.000 2.084 317 N HA -0.144 4.601 4.740 0.008 0.000 0.190 317 N C 1.557 177.058 175.510 -0.015 0.000 1.030 317 N CA 1.596 54.642 53.050 -0.008 0.000 0.849 317 N CB -0.263 38.215 38.487 -0.015 0.000 1.012 317 N HN 0.184 nan 8.380 nan 0.000 0.423 318 A N 0.589 123.398 122.820 -0.018 0.000 1.902 318 A HA -0.192 4.133 4.320 0.008 0.000 0.217 318 A C 2.113 179.704 177.584 0.013 0.000 1.181 318 A CA 1.819 53.844 52.037 -0.020 0.000 0.623 318 A CB -0.875 18.113 19.000 -0.020 0.000 0.818 318 A HN 0.613 nan 8.150 nan 0.000 0.443 319 E N -0.018 120.202 120.200 0.033 0.000 2.058 319 E HA -0.274 4.081 4.350 0.008 0.000 0.194 319 E C 2.120 178.744 176.600 0.039 0.000 0.997 319 E CA 1.620 58.054 56.400 0.056 0.000 0.801 319 E CB -0.224 29.513 29.700 0.061 0.000 0.746 319 E HN 0.581 nan 8.360 nan 0.000 0.450 320 K N 0.327 120.742 120.400 0.026 0.000 2.002 320 K HA -0.140 4.185 4.320 0.008 0.000 0.209 320 K C 2.253 178.870 176.600 0.028 0.000 1.048 320 K CA 1.509 57.810 56.287 0.024 0.000 0.930 320 K CB -0.098 32.412 32.500 0.016 0.000 0.714 320 K HN 0.257 nan 8.250 nan 0.000 0.438 321 L N -0.560 120.674 121.223 0.018 0.000 2.446 321 L HA 0.065 4.410 4.340 0.008 0.000 0.219 321 L C 2.387 179.291 176.870 0.058 0.000 1.116 321 L CA 0.492 55.345 54.840 0.022 0.000 0.844 321 L CB -0.140 41.903 42.059 -0.027 0.000 0.970 321 L HN 0.340 nan 8.230 nan 0.000 0.457 322 G N 0.148 108.980 108.800 0.054 0.000 2.394 322 G HA2 -0.130 3.835 3.960 0.008 0.000 0.214 322 G HA3 -0.130 3.835 3.960 0.008 0.000 0.214 322 G C 1.573 176.562 174.900 0.148 0.000 1.176 322 G CA 0.700 45.861 45.100 0.101 0.000 0.786 322 G HN 0.413 nan 8.290 nan 0.000 0.533 323 G N 1.841 110.694 108.800 0.088 0.000 2.433 323 G HA2 -0.101 3.864 3.960 0.008 0.000 0.216 323 G HA3 -0.101 3.864 3.960 0.008 0.000 0.216 323 G C 0.412 175.354 174.900 0.070 0.000 1.186 323 G CA 1.357 46.495 45.100 0.063 0.000 0.779 323 G HN 0.453 nan 8.290 nan 0.000 0.543 324 P HA -0.145 nan 4.420 nan 0.000 0.215 324 P C 1.750 179.111 177.300 0.102 0.000 1.153 324 P CA 0.842 63.988 63.100 0.075 0.000 0.853 324 P CB -0.204 31.543 31.700 0.078 0.000 0.788 325 F N 1.052 121.008 119.950 0.009 0.000 2.095 325 F HA -0.202 4.330 4.527 0.008 0.000 0.298 325 F C 2.202 178.011 175.800 0.014 0.000 1.104 325 F CA 1.280 59.289 58.000 0.015 0.000 1.232 325 F CB -1.140 37.874 39.000 0.023 0.000 0.987 325 F HN -0.246 nan 8.300 nan 0.000 0.475 326 L N 0.805 122.022 121.223 -0.011 0.000 2.012 326 L HA -0.188 4.157 4.340 0.008 0.000 0.210 326 L C 2.338 179.126 176.870 -0.136 0.000 1.073 326 L CA 1.944 56.713 54.840 -0.119 0.000 0.748 326 L CB -1.100 40.968 42.059 0.015 0.000 0.891 326 L HN 0.097 nan 8.230 nan 0.000 0.431 327 E N -0.237 119.925 120.200 -0.064 0.000 2.051 327 E HA -0.259 4.096 4.350 0.008 0.000 0.192 327 E C 2.130 178.683 176.600 -0.078 0.000 0.991 327 E CA 1.469 57.836 56.400 -0.055 0.000 0.799 327 E CB -0.568 29.120 29.700 -0.020 0.000 0.748 327 E HN 0.590 nan 8.360 nan 0.000 0.449 328 N N 0.176 118.824 118.700 -0.087 0.000 2.289 328 N HA -0.091 4.654 4.740 0.008 0.000 0.184 328 N C 1.779 177.197 175.510 -0.153 0.000 1.016 328 N CA 0.580 53.574 53.050 -0.094 0.000 0.872 328 N CB -0.031 38.422 38.487 -0.057 0.000 0.973 328 N HN 0.089 nan 8.380 nan 0.000 0.433 329 L N -0.090 120.979 121.223 -0.258 0.000 2.127 329 L HA -0.005 4.340 4.340 0.008 0.000 0.203 329 L C 1.963 178.731 176.870 -0.169 0.000 1.080 329 L CA 0.773 55.449 54.840 -0.273 0.000 0.768 329 L CB -0.159 41.630 42.059 -0.451 0.000 0.924 329 L HN 0.162 nan 8.230 nan 0.000 0.444 330 K N -0.324 119.989 120.400 -0.145 0.000 2.103 330 K HA -0.237 4.088 4.320 0.008 0.000 0.207 330 K C 2.158 178.715 176.600 -0.073 0.000 1.048 330 K CA 1.288 57.516 56.287 -0.099 0.000 0.930 330 K CB -0.141 32.312 32.500 -0.079 0.000 0.716 330 K HN 0.195 nan 8.250 nan 0.000 0.444 331 R N 1.535 121.994 120.500 -0.069 0.000 2.057 331 R HA -0.111 4.234 4.340 0.008 0.000 0.229 331 R C 1.771 178.048 176.300 -0.039 0.000 1.136 331 R CA 1.509 57.581 56.100 -0.046 0.000 0.952 331 R CB 0.057 30.333 30.300 -0.040 0.000 0.848 331 R HN 0.200 nan 8.270 nan 0.000 0.430 332 E N 0.212 120.384 120.200 -0.047 0.000 2.268 332 E HA -0.121 4.234 4.350 0.008 0.000 0.195 332 E C 1.363 177.952 176.600 -0.019 0.000 0.995 332 E CA 0.768 57.150 56.400 -0.030 0.000 0.836 332 E CB 0.144 29.824 29.700 -0.033 0.000 0.763 332 E HN 0.399 nan 8.360 nan 0.000 0.491 333 L N 0.335 121.538 121.223 -0.032 0.000 2.700 333 L HA 0.150 4.495 4.340 0.008 0.000 0.234 333 L C 1.944 178.803 176.870 -0.019 0.000 1.156 333 L CA -0.094 54.736 54.840 -0.018 0.000 0.946 333 L CB 0.118 42.155 42.059 -0.036 0.000 1.216 333 L HN -0.047 nan 8.230 nan 0.000 0.493 334 K N 0.619 121.006 120.400 -0.021 0.000 2.057 334 K HA -0.162 4.163 4.320 0.008 0.000 0.206 334 K C 1.577 178.173 176.600 -0.007 0.000 1.050 334 K CA 1.343 57.618 56.287 -0.019 0.000 0.935 334 K CB 0.208 32.697 32.500 -0.019 0.000 0.715 334 K HN 0.226 nan 8.250 nan 0.000 0.439 335 D N 0.572 120.972 120.400 0.001 0.000 2.219 335 D HA -0.048 4.597 4.640 0.008 0.000 0.205 335 D C -0.033 176.278 176.300 0.019 0.000 0.970 335 D CA 0.535 54.541 54.000 0.009 0.000 0.851 335 D CB 0.056 40.862 40.800 0.010 0.000 0.943 335 D HN 0.059 nan 8.370 nan 0.000 0.488 336 S N 0.899 116.615 115.700 0.027 0.000 2.546 336 S HA -0.047 4.428 4.470 0.008 0.000 0.290 336 S C 1.206 175.836 174.600 0.050 0.000 1.262 336 S CA 0.036 58.267 58.200 0.051 0.000 1.083 336 S CB 1.569 64.813 63.200 0.073 0.000 0.859 336 S HN 0.146 nan 8.310 nan 0.000 0.495 337 K N 2.865 123.300 120.400 0.059 0.000 2.103 337 K HA -0.046 4.279 4.320 0.008 0.000 0.204 337 K C 1.791 178.437 176.600 0.077 0.000 1.052 337 K CA 1.155 57.475 56.287 0.054 0.000 0.945 337 K CB -0.126 32.403 32.500 0.048 0.000 0.722 337 K HN 0.829 nan 8.250 nan 0.000 0.443 338 I N -1.903 118.740 120.570 0.123 0.000 2.928 338 I HA 0.026 4.201 4.170 0.008 0.000 0.266 338 I C 0.117 176.375 176.117 0.234 0.000 1.234 338 I CA -0.012 61.399 61.300 0.186 0.000 1.483 338 I CB 0.143 38.279 38.000 0.226 0.000 1.097 338 I HN -0.280 nan 8.210 nan 0.000 0.455 339 V N 3.077 123.066 119.914 0.125 0.000 2.427 339 V HA 0.152 4.277 4.120 0.008 0.000 0.268 339 V C 1.525 177.574 176.094 -0.075 0.000 1.046 339 V CA 0.048 62.307 62.300 -0.068 0.000 0.970 339 V CB 0.933 32.687 31.823 -0.115 0.000 1.001 339 V HN 0.400 nan 8.190 nan 0.000 0.476 340 R N 2.907 123.341 120.500 -0.109 0.000 2.080 340 R HA 0.063 4.408 4.340 0.008 0.000 0.222 340 R C 0.003 176.249 176.300 -0.090 0.000 1.107 340 R CA 0.952 57.011 56.100 -0.069 0.000 0.980 340 R CB 0.394 30.670 30.300 -0.040 0.000 0.879 340 R HN 0.786 nan 8.270 nan 0.000 0.439 341 D N -0.905 119.410 120.400 -0.142 0.000 2.937 341 D HA 0.206 4.851 4.640 0.008 0.000 0.215 341 D C -1.853 174.354 176.300 -0.155 0.000 1.274 341 D CA -0.391 53.539 54.000 -0.116 0.000 0.869 341 D CB 2.471 43.225 40.800 -0.077 0.000 1.675 341 D HN -0.134 nan 8.370 nan 0.000 0.538 342 V N 4.555 124.396 119.914 -0.123 0.000 2.357 342 V HA 0.697 4.822 4.120 0.008 0.000 0.284 342 V C 0.145 176.196 176.094 -0.071 0.000 1.018 342 V CA -0.519 61.709 62.300 -0.120 0.000 0.841 342 V CB 1.189 32.931 31.823 -0.135 0.000 0.991 342 V HN 0.606 nan 8.190 nan 0.000 0.437 343 R N 3.265 123.738 120.500 -0.045 0.000 2.781 343 R HA 0.982 5.327 4.340 0.008 0.000 0.269 343 R C -0.167 176.144 176.300 0.018 0.000 1.025 343 R CA -0.523 55.570 56.100 -0.012 0.000 0.914 343 R CB 2.302 32.598 30.300 -0.006 0.000 1.236 343 R HN 1.070 nan 8.270 nan 0.000 0.465 344 G N 0.248 109.066 108.800 0.030 0.000 2.369 344 G HA2 0.206 4.171 3.960 0.008 0.000 0.307 344 G HA3 0.206 4.171 3.960 0.008 0.000 0.307 344 G C -1.936 172.986 174.900 0.037 0.000 1.327 344 G CA -0.769 44.360 45.100 0.048 0.000 0.963 344 G HN 0.635 nan 8.290 nan 0.000 0.590 345 K N -0.265 120.158 120.400 0.039 0.000 2.535 345 K HA 0.576 4.901 4.320 0.008 0.000 0.251 345 K C 0.970 177.588 176.600 0.031 0.000 0.942 345 K CA 0.577 56.865 56.287 0.002 0.000 0.798 345 K CB 1.479 33.954 32.500 -0.043 0.000 1.267 345 K HN 2.414 nan 8.250 nan 0.000 0.434 346 G N 2.561 111.379 108.800 0.030 0.000 2.660 346 G HA2 -0.322 3.643 3.960 0.008 0.000 0.321 346 G HA3 -0.322 3.643 3.960 0.008 0.000 0.321 346 G C -0.042 174.880 174.900 0.037 0.000 1.246 346 G CA 0.385 45.515 45.100 0.050 0.000 1.000 346 G HN 0.465 nan 8.290 nan 0.000 0.550 347 L N 0.025 121.248 121.223 0.001 0.000 2.818 347 L HA 0.516 4.861 4.340 0.008 0.000 0.243 347 L C 0.660 177.506 176.870 -0.040 0.000 1.185 347 L CA -0.062 54.743 54.840 -0.058 0.000 0.988 347 L CB 0.278 42.252 42.059 -0.140 0.000 1.292 347 L HN 0.448 nan 8.230 nan 0.000 0.519 348 L N 0.221 121.452 121.223 0.014 0.000 2.352 348 L HA 0.345 4.690 4.340 0.008 0.000 0.272 348 L C -0.343 176.563 176.870 0.060 0.000 1.109 348 L CA 0.180 55.038 54.840 0.029 0.000 0.952 348 L CB 0.121 42.206 42.059 0.044 0.000 1.314 348 L HN 0.119 nan 8.230 nan 0.000 0.427 349 C N 2.629 121.979 119.300 0.083 0.000 2.630 349 C HA 1.005 5.470 4.460 0.008 0.000 0.346 349 C C 0.203 175.260 174.990 0.112 0.000 1.245 349 C CA -0.591 58.502 59.018 0.125 0.000 1.804 349 C CB 1.355 29.244 27.740 0.249 0.000 2.279 349 C HN 0.898 nan 8.230 nan 0.000 0.498 350 A N 0.807 123.677 122.820 0.083 0.000 2.604 350 A HA 0.830 5.155 4.320 0.008 0.000 0.295 350 A C -1.591 175.982 177.584 -0.018 0.000 1.067 350 A CA -0.356 51.713 52.037 0.055 0.000 0.683 350 A CB 0.725 19.750 19.000 0.042 0.000 1.281 350 A HN 0.740 nan 8.150 nan 0.000 0.407 351 I N 1.335 121.866 120.570 -0.064 0.000 2.389 351 I HA 0.365 4.540 4.170 0.008 0.000 0.288 351 I C 0.089 175.982 176.117 -0.374 0.000 0.999 351 I CA -0.284 60.841 61.300 -0.292 0.000 1.129 351 I CB 1.849 39.577 38.000 -0.453 0.000 1.288 351 I HN 0.844 nan 8.210 nan 0.000 0.444 352 E N 6.074 126.064 120.200 -0.349 0.000 2.249 352 E HA 0.470 4.825 4.350 0.008 0.000 0.280 352 E C -1.487 174.861 176.600 -0.422 0.000 1.016 352 E CA -0.406 55.857 56.400 -0.229 0.000 0.830 352 E CB 1.001 30.641 29.700 -0.101 0.000 1.081 352 E HN 0.332 nan 8.360 nan 0.000 0.395 353 F N 2.138 122.084 119.950 -0.006 0.000 2.523 353 F HA 0.352 4.884 4.527 0.008 0.000 0.329 353 F C 0.508 176.304 175.800 -0.007 0.000 1.061 353 F CA -1.058 56.935 58.000 -0.012 0.000 0.967 353 F CB 1.367 40.348 39.000 -0.032 0.000 1.218 353 F HN 0.205 nan 8.300 nan 0.000 0.480 354 K N 1.971 122.496 120.400 0.209 0.000 2.166 354 K HA -0.005 4.320 4.320 0.008 0.000 0.273 354 K C 0.826 177.491 176.600 0.109 0.000 1.095 354 K CA 0.139 56.496 56.287 0.118 0.000 0.985 354 K CB -0.183 32.369 32.500 0.087 0.000 1.172 354 K HN 0.713 nan 8.250 nan 0.000 0.401 355 N N 2.107 120.863 118.700 0.093 0.000 2.242 355 N HA -0.256 4.489 4.740 0.008 0.000 0.193 355 N C 0.375 175.908 175.510 0.039 0.000 1.000 355 N CA 1.683 54.769 53.050 0.060 0.000 0.885 355 N CB 0.341 38.859 38.487 0.051 0.000 0.988 355 N HN 0.465 nan 8.380 nan 0.000 0.444 356 E N -0.048 120.176 120.200 0.040 0.000 2.230 356 E HA 0.031 4.386 4.350 0.008 0.000 0.192 356 E C 1.507 178.127 176.600 0.033 0.000 0.987 356 E CA 0.536 56.955 56.400 0.031 0.000 0.841 356 E CB 0.090 29.807 29.700 0.028 0.000 0.783 356 E HN 0.399 nan 8.360 nan 0.000 0.481 357 L N 0.146 121.396 121.223 0.044 0.000 2.638 357 L HA 0.284 4.629 4.340 0.008 0.000 0.232 357 L C 0.069 176.968 176.870 0.049 0.000 1.099 357 L CA -0.176 54.694 54.840 0.049 0.000 0.883 357 L CB 0.291 42.388 42.059 0.062 0.000 1.136 357 L HN -0.015 nan 8.230 nan 0.000 0.492 358 V N -4.175 115.751 119.914 0.019 0.000 3.087 358 V HA 0.435 4.560 4.120 0.008 0.000 0.306 358 V C -0.753 175.286 176.094 -0.090 0.000 1.187 358 V CA -0.988 61.285 62.300 -0.044 0.000 0.999 358 V CB 2.214 33.931 31.823 -0.177 0.000 1.049 358 V HN 0.031 nan 8.190 nan 0.000 0.431 359 N N 1.477 120.106 118.700 -0.119 0.000 2.420 359 N HA 0.288 5.033 4.740 0.008 0.000 0.249 359 N C 0.702 176.040 175.510 -0.288 0.000 1.033 359 N CA -0.049 52.922 53.050 -0.133 0.000 0.944 359 N CB 1.894 40.349 38.487 -0.052 0.000 1.113 359 N HN 0.629 nan 8.380 nan 0.000 0.502 360 V N 4.294 124.062 119.914 -0.243 0.000 2.548 360 V HA -0.182 3.943 4.120 0.008 0.000 0.249 360 V C 2.285 178.235 176.094 -0.239 0.000 1.055 360 V CA 0.766 62.876 62.300 -0.316 0.000 1.065 360 V CB -0.509 31.230 31.823 -0.141 0.000 0.681 360 V HN 0.578 nan 8.190 nan 0.000 0.462 361 L N 0.885 122.025 121.223 -0.138 0.000 2.042 361 L HA -0.193 4.152 4.340 0.008 0.000 0.210 361 L C 2.030 178.833 176.870 -0.112 0.000 1.076 361 L CA 2.108 56.891 54.840 -0.094 0.000 0.749 361 L CB -1.005 41.026 42.059 -0.045 0.000 0.893 361 L HN 0.293 nan 8.230 nan 0.000 0.432 362 D N -0.293 120.030 120.400 -0.129 0.000 2.149 362 D HA -0.190 4.455 4.640 0.008 0.000 0.198 362 D C 2.302 178.493 176.300 -0.183 0.000 0.990 362 D CA 1.870 55.828 54.000 -0.070 0.000 0.839 362 D CB -0.190 40.642 40.800 0.053 0.000 0.948 362 D HN 0.471 nan 8.370 nan 0.000 0.460 363 I N 0.395 120.626 120.570 -0.566 0.000 2.226 363 I HA -0.281 3.893 4.170 0.008 0.000 0.245 363 I C 2.394 178.379 176.117 -0.221 0.000 1.100 363 I CA 0.649 61.580 61.300 -0.614 0.000 1.374 363 I CB -0.335 37.149 38.000 -0.859 0.000 1.057 363 I HN 0.067 nan 8.210 nan 0.000 0.413 364 C N 0.867 120.061 119.300 -0.175 0.000 2.413 364 C HA -0.151 4.314 4.460 0.008 0.000 0.276 364 C C 2.753 177.714 174.990 -0.048 0.000 1.248 364 C CA 0.713 59.683 59.018 -0.080 0.000 1.742 364 C CB -1.111 26.593 27.740 -0.061 0.000 2.017 364 C HN 0.466 nan 8.230 nan 0.000 0.481 365 L N 0.438 121.637 121.223 -0.039 0.000 2.093 365 L HA -0.116 4.229 4.340 0.008 0.000 0.208 365 L C 2.564 179.437 176.870 0.006 0.000 1.085 365 L CA 1.292 56.125 54.840 -0.011 0.000 0.755 365 L CB -0.582 41.480 42.059 0.004 0.000 0.904 365 L HN 0.207 nan 8.230 nan 0.000 0.435 366 K N 0.161 120.579 120.400 0.030 0.000 2.155 366 K HA -0.101 4.224 4.320 0.008 0.000 0.203 366 K C 1.907 178.506 176.600 -0.001 0.000 1.052 366 K CA 0.885 57.175 56.287 0.005 0.000 0.948 366 K CB -0.191 32.372 32.500 0.105 0.000 0.728 366 K HN -0.038 nan 8.250 nan 0.000 0.448 367 L N 1.631 122.863 121.223 0.015 0.000 2.046 367 L HA -0.145 4.200 4.340 0.008 0.000 0.208 367 L C 2.179 179.077 176.870 0.048 0.000 1.077 367 L CA 1.825 56.674 54.840 0.015 0.000 0.747 367 L CB -0.784 41.272 42.059 -0.005 0.000 0.896 367 L HN 0.241 nan 8.230 nan 0.000 0.432 368 K N -0.333 120.094 120.400 0.045 0.000 2.032 368 K HA -0.275 4.050 4.320 0.008 0.000 0.209 368 K C 2.075 178.811 176.600 0.227 0.000 1.048 368 K CA 2.020 58.369 56.287 0.103 0.000 0.927 368 K CB -0.240 32.253 32.500 -0.013 0.000 0.712 368 K HN 0.443 nan 8.250 nan 0.000 0.441 369 E N 0.516 120.777 120.200 0.101 0.000 2.085 369 E HA -0.191 4.164 4.350 0.008 0.000 0.194 369 E C 1.060 177.677 176.600 0.028 0.000 0.994 369 E CA 1.514 57.947 56.400 0.056 0.000 0.801 369 E CB -0.058 29.626 29.700 -0.026 0.000 0.743 369 E HN 0.490 nan 8.360 nan 0.000 0.453 370 N N -1.039 117.674 118.700 0.022 0.000 2.461 370 N HA 0.054 4.798 4.740 0.008 0.000 0.188 370 N C 0.448 175.986 175.510 0.046 0.000 1.134 370 N CA 0.300 53.357 53.050 0.010 0.000 0.878 370 N CB 0.674 39.158 38.487 -0.005 0.000 0.972 370 N HN 0.292 nan 8.380 nan 0.000 0.456 371 G N 0.967 109.831 108.800 0.107 0.000 2.131 371 G HA2 -0.226 3.739 3.960 0.008 0.000 0.201 371 G HA3 -0.226 3.739 3.960 0.008 0.000 0.201 371 G C -0.379 174.695 174.900 0.290 0.000 1.000 371 G CA -0.403 44.766 45.100 0.115 0.000 0.680 371 G HN 0.281 nan 8.290 nan 0.000 0.514 372 L N 1.391 122.765 121.223 0.253 0.000 2.406 372 L HA 0.807 5.152 4.340 0.008 0.000 0.272 372 L C 0.171 177.109 176.870 0.112 0.000 0.980 372 L CA -1.487 53.453 54.840 0.168 0.000 0.831 372 L CB 1.284 43.290 42.059 -0.088 0.000 1.253 372 L HN 0.316 nan 8.230 nan 0.000 0.406 373 I N 1.700 122.338 120.570 0.114 0.000 2.412 373 I HA 0.807 4.982 4.170 0.008 0.000 0.296 373 I C -0.616 175.531 176.117 0.050 0.000 0.987 373 I CA 0.052 61.353 61.300 0.001 0.000 1.180 373 I CB 1.850 39.755 38.000 -0.159 0.000 1.340 373 I HN 0.587 nan 8.210 nan 0.000 0.455 374 T N 3.480 118.041 114.554 0.011 0.000 2.645 374 T HA 0.537 4.892 4.350 0.008 0.000 0.300 374 T C -0.841 173.850 174.700 -0.015 0.000 1.210 374 T CA -1.028 61.082 62.100 0.016 0.000 1.034 374 T CB 1.789 70.701 68.868 0.073 0.000 1.537 374 T HN 0.727 nan 8.240 nan 0.000 0.492 375 R N 0.923 121.418 120.500 -0.008 0.000 2.744 375 R HA 0.511 4.856 4.340 0.008 0.000 0.279 375 R C -1.498 174.826 176.300 0.040 0.000 0.977 375 R CA -0.682 55.425 56.100 0.011 0.000 0.906 375 R CB 1.327 31.644 30.300 0.028 0.000 1.197 375 R HN 0.882 nan 8.270 nan 0.000 0.463 376 D N 1.842 122.266 120.400 0.040 0.000 2.253 376 D HA 0.262 4.907 4.640 0.008 0.000 0.249 376 D C -0.507 175.825 176.300 0.053 0.000 1.049 376 D CA -0.448 53.586 54.000 0.057 0.000 0.929 376 D CB 1.650 42.472 40.800 0.037 0.000 1.176 376 D HN 0.066 nan 8.370 nan 0.000 0.437 377 V N 1.333 121.288 119.914 0.068 0.000 2.435 377 V HA 0.173 4.298 4.120 0.008 0.000 0.290 377 V C 0.038 176.182 176.094 0.084 0.000 1.030 377 V CA -0.676 61.640 62.300 0.025 0.000 0.881 377 V CB 0.491 32.355 31.823 0.068 0.000 0.983 377 V HN 0.804 nan 8.190 nan 0.000 0.445 378 H N 1.638 120.729 119.070 0.035 0.000 2.822 378 H HA -0.212 4.350 4.556 0.009 0.000 0.295 378 H C 0.719 176.063 175.328 0.026 0.000 1.151 378 H CA 0.695 56.758 56.048 0.024 0.000 1.151 378 H CB -1.174 28.600 29.762 0.019 0.000 1.343 378 H HN 0.967 nan 8.280 nan 0.000 0.382 379 D N -0.822 119.639 120.400 0.102 0.000 2.739 379 D HA -0.253 4.392 4.640 0.008 0.000 0.230 379 D C 1.135 177.488 176.300 0.087 0.000 1.167 379 D CA 1.841 55.883 54.000 0.070 0.000 0.640 379 D CB -0.153 40.671 40.800 0.039 0.000 1.045 379 D HN 0.892 nan 8.370 nan 0.000 0.421 380 K N -3.685 116.792 120.400 0.129 0.000 2.548 380 K HA 0.174 4.499 4.320 0.008 0.000 0.209 380 K C 0.076 176.806 176.600 0.217 0.000 1.420 380 K CA -0.182 56.197 56.287 0.153 0.000 0.985 380 K CB 0.848 33.416 32.500 0.114 0.000 1.249 380 K HN 0.025 nan 8.250 nan 0.000 0.557 381 T N 2.100 116.762 114.554 0.181 0.000 2.824 381 T HA 0.503 4.858 4.350 0.008 0.000 0.282 381 T C -0.711 174.091 174.700 0.172 0.000 0.993 381 T CA -0.572 61.625 62.100 0.162 0.000 0.967 381 T CB 1.822 70.750 68.868 0.101 0.000 0.960 381 T HN 0.084 nan 8.240 nan 0.000 0.441 382 I N 3.366 124.061 120.570 0.208 0.000 2.312 382 I HA 0.321 4.496 4.170 0.008 0.000 0.290 382 I C 0.717 176.916 176.117 0.136 0.000 1.008 382 I CA -0.786 60.624 61.300 0.183 0.000 1.226 382 I CB 0.936 39.096 38.000 0.267 0.000 1.371 382 I HN 0.371 nan 8.210 nan 0.000 0.468 383 R N 6.807 127.372 120.500 0.109 0.000 2.522 383 R HA 0.282 4.627 4.340 0.008 0.000 0.284 383 R C -0.921 175.471 176.300 0.154 0.000 1.032 383 R CA 0.072 56.230 56.100 0.097 0.000 1.049 383 R CB 0.300 30.627 30.300 0.044 0.000 0.956 383 R HN 0.527 nan 8.270 nan 0.000 0.422 384 L N 3.095 124.428 121.223 0.183 0.000 2.384 384 L HA 0.282 4.627 4.340 0.008 0.000 0.261 384 L C -0.292 176.626 176.870 0.081 0.000 1.024 384 L CA -0.197 54.844 54.840 0.334 0.000 0.899 384 L CB 1.777 44.119 42.059 0.471 0.000 1.243 384 L HN 0.641 nan 8.230 nan 0.000 0.449 385 T N 2.414 116.898 114.554 -0.116 0.000 3.583 385 T HA 0.253 4.608 4.350 0.008 0.000 0.266 385 T C -2.597 171.844 174.700 -0.432 0.000 1.296 385 T CA -0.884 61.074 62.100 -0.237 0.000 1.668 385 T CB 0.915 69.710 68.868 -0.122 0.000 0.832 385 T HN 0.217 nan 8.240 nan 0.000 0.649 386 P HA 0.383 nan 4.420 nan 0.000 0.276 386 P C -2.890 174.169 177.300 -0.401 0.000 1.252 386 P CA -1.889 60.741 63.100 -0.784 0.000 0.802 386 P CB 0.007 30.968 31.700 -1.232 0.000 1.035 387 P HA 0.065 nan 4.420 nan 0.000 0.266 387 P C 0.917 178.112 177.300 -0.174 0.000 1.193 387 P CA 0.389 63.380 63.100 -0.182 0.000 0.770 387 P CB 0.166 31.791 31.700 -0.124 0.000 0.836 388 L N 1.541 122.690 121.223 -0.123 0.000 2.552 388 L HA -0.041 4.304 4.340 0.008 0.000 0.227 388 L C 1.632 178.457 176.870 -0.075 0.000 1.146 388 L CA 0.716 55.494 54.840 -0.103 0.000 0.858 388 L CB -0.769 41.247 42.059 -0.071 0.000 0.969 388 L HN 0.506 nan 8.230 nan 0.000 0.451 389 C N -1.989 117.274 119.300 -0.061 0.000 2.625 389 C HA 0.328 4.793 4.460 0.008 0.000 0.285 389 C C 1.169 176.127 174.990 -0.053 0.000 1.279 389 C CA -1.321 57.677 59.018 -0.033 0.000 1.698 389 C CB -1.716 26.027 27.740 0.005 0.000 1.821 389 C HN 0.322 nan 8.230 nan 0.000 0.600 390 I N 2.809 123.322 120.570 -0.094 0.000 2.752 390 I HA 0.126 4.301 4.170 0.008 0.000 0.287 390 I C 0.557 176.636 176.117 -0.063 0.000 1.188 390 I CA 0.956 62.198 61.300 -0.097 0.000 1.427 390 I CB 1.079 38.978 38.000 -0.168 0.000 1.365 390 I HN 0.319 nan 8.210 nan 0.000 0.585 391 T N 6.922 121.461 114.554 -0.025 0.000 2.874 391 T HA 0.114 4.469 4.350 0.008 0.000 0.281 391 T C 1.149 175.846 174.700 -0.005 0.000 0.994 391 T CA -0.711 61.388 62.100 -0.001 0.000 1.015 391 T CB 1.541 70.428 68.868 0.032 0.000 1.028 391 T HN 0.548 nan 8.240 nan 0.000 0.523 392 K N 1.129 121.535 120.400 0.010 0.000 2.063 392 K HA -0.140 4.185 4.320 0.008 0.000 0.208 392 K C 2.040 178.662 176.600 0.037 0.000 1.048 392 K CA 1.604 57.904 56.287 0.022 0.000 0.928 392 K CB -0.120 32.399 32.500 0.031 0.000 0.713 392 K HN 0.692 nan 8.250 nan 0.000 0.442 393 E N 0.359 120.587 120.200 0.046 0.000 2.047 393 E HA -0.188 4.167 4.350 0.008 0.000 0.191 393 E C 2.087 178.729 176.600 0.069 0.000 0.987 393 E CA 1.043 57.480 56.400 0.062 0.000 0.799 393 E CB 0.088 29.832 29.700 0.072 0.000 0.752 393 E HN 0.363 nan 8.360 nan 0.000 0.449 394 Q N 0.082 119.930 119.800 0.080 0.000 2.061 394 Q HA -0.207 4.138 4.340 0.008 0.000 0.204 394 Q C 2.278 178.233 176.000 -0.075 0.000 0.984 394 Q CA 1.200 57.051 55.803 0.080 0.000 0.846 394 Q CB -0.111 28.717 28.738 0.150 0.000 0.902 394 Q HN 0.206 nan 8.270 nan 0.000 0.421 395 L N 1.207 122.399 121.223 -0.052 0.000 2.079 395 L HA -0.215 4.130 4.340 0.008 0.000 0.210 395 L C 1.594 178.520 176.870 0.093 0.000 1.081 395 L CA 1.806 56.615 54.840 -0.052 0.000 0.752 395 L CB -0.688 41.306 42.059 -0.107 0.000 0.896 395 L HN 0.193 nan 8.230 nan 0.000 0.433 396 D N -0.750 119.699 120.400 0.080 0.000 2.092 396 D HA -0.238 4.407 4.640 0.008 0.000 0.193 396 D C 2.080 178.412 176.300 0.053 0.000 0.994 396 D CA 1.373 55.426 54.000 0.087 0.000 0.828 396 D CB -0.001 40.840 40.800 0.068 0.000 0.963 396 D HN 0.460 nan 8.370 nan 0.000 0.450 397 E N -0.056 120.158 120.200 0.022 0.000 2.070 397 E HA -0.192 4.163 4.350 0.008 0.000 0.197 397 E C 2.114 178.672 176.600 -0.070 0.000 1.004 397 E CA 1.357 57.759 56.400 0.003 0.000 0.805 397 E CB -0.015 29.718 29.700 0.055 0.000 0.744 397 E HN 0.223 nan 8.360 nan 0.000 0.451 398 C N 0.281 119.466 119.300 -0.191 0.000 2.425 398 C HA -0.095 4.370 4.460 0.008 0.000 0.277 398 C C 2.800 177.752 174.990 -0.065 0.000 1.280 398 C CA 1.242 60.095 59.018 -0.276 0.000 1.744 398 C CB -1.178 26.308 27.740 -0.424 0.000 1.989 398 C HN 0.567 nan 8.230 nan 0.000 0.491 399 T N 0.910 115.527 114.554 0.105 0.000 2.665 399 T HA -0.173 4.182 4.350 0.008 0.000 0.268 399 T C 1.715 176.426 174.700 0.018 0.000 1.035 399 T CA 1.545 63.699 62.100 0.091 0.000 1.151 399 T CB -0.280 68.648 68.868 0.100 0.000 0.862 399 T HN 0.551 nan 8.240 nan 0.000 0.438 400 E N 0.716 120.926 120.200 0.017 0.000 2.106 400 E HA -0.000 4.355 4.350 0.008 0.000 0.192 400 E C 2.252 178.858 176.600 0.011 0.000 0.984 400 E CA 0.620 57.029 56.400 0.016 0.000 0.806 400 E CB -0.455 29.259 29.700 0.023 0.000 0.750 400 E HN 0.531 nan 8.360 nan 0.000 0.458 401 I N 0.805 121.369 120.570 -0.011 0.000 2.127 401 I HA -0.283 3.892 4.170 0.008 0.000 0.241 401 I C 2.397 178.511 176.117 -0.006 0.000 1.075 401 I CA 1.105 62.396 61.300 -0.015 0.000 1.334 401 I CB -0.283 37.687 38.000 -0.049 0.000 1.040 401 I HN 0.033 nan 8.210 nan 0.000 0.405 402 I N -0.219 120.336 120.570 -0.024 0.000 2.286 402 I HA -0.243 3.932 4.170 0.008 0.000 0.248 402 I C 2.450 178.602 176.117 0.058 0.000 1.115 402 I CA 1.079 62.386 61.300 0.012 0.000 1.392 402 I CB -0.314 37.686 38.000 0.001 0.000 1.065 402 I HN 0.032 nan 8.210 nan 0.000 0.418 403 V N 1.019 120.957 119.914 0.040 0.000 2.323 403 V HA -0.281 3.844 4.120 0.008 0.000 0.244 403 V C 2.533 178.676 176.094 0.083 0.000 1.041 403 V CA 1.961 64.295 62.300 0.055 0.000 1.025 403 V CB -0.674 31.165 31.823 0.027 0.000 0.656 403 V HN 0.424 nan 8.190 nan 0.000 0.451 404 K N 0.048 120.490 120.400 0.069 0.000 2.044 404 K HA -0.245 4.080 4.320 0.008 0.000 0.210 404 K C 2.074 178.754 176.600 0.133 0.000 1.049 404 K CA 2.334 58.672 56.287 0.084 0.000 0.927 404 K CB -0.389 32.144 32.500 0.055 0.000 0.713 404 K HN 0.502 nan 8.250 nan 0.000 0.443 405 T N 0.418 115.051 114.554 0.132 0.000 2.777 405 T HA -0.076 4.279 4.350 0.008 0.000 0.266 405 T C 1.869 176.784 174.700 0.359 0.000 1.040 405 T CA 1.308 63.528 62.100 0.200 0.000 1.141 405 T CB -0.099 68.850 68.868 0.135 0.000 0.868 405 T HN 0.029 nan 8.240 nan 0.000 0.444 406 V N 1.622 121.702 119.914 0.277 0.000 2.407 406 V HA -0.137 3.988 4.120 0.008 0.000 0.248 406 V C 2.320 178.602 176.094 0.313 0.000 1.055 406 V CA 1.498 63.989 62.300 0.318 0.000 1.049 406 V CB -0.480 31.516 31.823 0.288 0.000 0.662 406 V HN 0.482 nan 8.190 nan 0.000 0.455 407 K N -0.921 119.614 120.400 0.225 0.000 2.365 407 K HA -0.072 4.253 4.320 0.008 0.000 0.199 407 K C 1.979 178.654 176.600 0.125 0.000 1.045 407 K CA 0.923 57.300 56.287 0.150 0.000 0.962 407 K CB -0.229 32.331 32.500 0.101 0.000 0.759 407 K HN 0.428 nan 8.250 nan 0.000 0.469 408 F N 0.630 120.583 119.950 0.005 0.000 2.161 408 F HA -0.167 4.366 4.527 0.009 0.000 0.300 408 F C 1.204 176.815 175.800 -0.314 0.000 1.089 408 F CA 1.460 59.343 58.000 -0.197 0.000 1.282 408 F CB 0.015 38.815 39.000 -0.334 0.000 1.010 408 F HN -0.106 nan 8.300 nan 0.000 0.485 409 F N 0.057 120.063 119.950 0.093 0.000 2.727 409 F HA 0.163 4.695 4.527 0.008 0.000 0.302 409 F C 0.142 175.929 175.800 -0.023 0.000 1.097 409 F CA -0.213 57.795 58.000 0.012 0.000 1.330 409 F CB -0.400 38.624 39.000 0.040 0.000 1.084 409 F HN 0.025 nan 8.300 nan 0.000 0.578 410 D N 0.000 120.451 120.400 0.085 0.000 6.856 410 D HA 0.000 4.645 4.640 0.008 0.000 0.175 410 D CA 0.000 54.024 54.000 0.040 0.000 0.868 410 D CB 0.000 40.848 40.800 0.079 0.000 0.688 410 D HN 0.000 nan 8.370 nan 0.000 0.683