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 2yrf_1_B DATA FIRST_RESID 9 DATA SEQUENCE RSVEWKETAI TILNQQKLPD ETEYLELTTK EDVFDAIVTL KVRGAPAIGI DATA SEQUENCE TAAFGLALAA KDIETDNVTE FRRRLEDIKQ YLNSSRPTAI NLSWALERLS DATA SEQUENCE HSVENAISVN EAKTNLVHEA IQIQVEDEET CRLIGQNALQ LFKKGDRIMT DATA SEQUENCE ICNAGSIATS RYGTALAPFY LAKQKDLGLH IYACETRPVL QGSRLTAWEL DATA SEQUENCE MQGGIDVTLI TDSMAAHTMK EKQISAVIVG ADRIAKNGDT ANKIGTYGLA DATA SEQUENCE ILANAFDIPF FVAAPLSTFD TKVKCGADIP IEERDPEEVR QISGVRTAPS DATA SEQUENCE NVPVFNPAFD ITPHDLISGI ITEKGIMTGN YEEEIEQLFK G 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 9 R HA 0.000 nan 4.340 nan 0.000 0.208 9 R C 0.000 176.423 176.300 0.205 0.000 0.893 9 R CA 0.000 56.186 56.100 0.144 0.000 0.921 9 R CB 0.000 30.356 30.300 0.094 0.000 0.687 10 S N 0.496 116.303 115.700 0.178 0.000 2.378 10 S HA -0.095 4.374 4.470 -0.000 0.000 0.221 10 S C 0.697 175.408 174.600 0.185 0.000 1.037 10 S CA 1.183 59.491 58.200 0.181 0.000 1.069 10 S CB -0.135 63.161 63.200 0.160 0.000 1.006 10 S HN 0.329 nan 8.310 nan 0.000 0.423 11 V N 1.558 121.584 119.914 0.187 0.000 2.482 11 V HA 0.468 4.588 4.120 -0.000 0.000 0.295 11 V C -0.891 175.302 176.094 0.165 0.000 1.026 11 V CA -0.515 61.903 62.300 0.196 0.000 0.856 11 V CB 1.699 33.677 31.823 0.258 0.000 1.001 11 V HN 0.300 nan 8.190 nan 0.000 0.424 12 E N 4.785 125.036 120.200 0.086 0.000 2.155 12 E HA 0.274 4.624 4.350 -0.000 0.000 0.264 12 E C -1.044 175.489 176.600 -0.111 0.000 0.886 12 E CA -0.516 55.886 56.400 0.004 0.000 0.752 12 E CB 1.119 30.810 29.700 -0.016 0.000 1.133 12 E HN 0.699 nan 8.360 nan 0.000 0.414 13 W N 7.347 128.367 121.300 -0.466 0.000 2.335 13 W HA 0.260 4.920 4.660 -0.000 0.000 0.306 13 W C -0.939 175.396 176.519 -0.306 0.000 1.216 13 W CA -0.511 56.458 57.345 -0.626 0.000 1.237 13 W CB 0.650 29.299 29.460 -1.352 0.000 1.243 13 W HN 0.419 nan 8.180 nan 0.000 0.493 14 K N 3.625 123.479 120.400 -0.910 0.000 2.502 14 K HA 0.204 4.524 4.320 -0.000 0.000 0.252 14 K C 0.736 176.413 176.600 -1.539 0.000 1.043 14 K CA -0.612 55.219 56.287 -0.759 0.000 0.999 14 K CB 0.664 32.870 32.500 -0.489 0.000 1.343 14 K HN 0.442 nan 8.250 nan 0.000 0.513 15 E N 0.742 120.456 120.200 -0.811 0.000 2.474 15 E HA 0.050 4.400 4.350 -0.000 0.000 0.195 15 E C -0.108 176.199 176.600 -0.489 0.000 1.039 15 E CA 0.430 56.490 56.400 -0.565 0.000 0.881 15 E CB 0.473 30.155 29.700 -0.030 0.000 0.970 15 E HN 0.605 nan 8.360 nan 0.000 0.486 16 T N -1.465 112.761 114.554 -0.547 0.000 3.407 16 T HA 0.486 4.836 4.350 -0.000 0.000 0.308 16 T C 0.007 174.524 174.700 -0.304 0.000 0.919 16 T CA -0.057 61.858 62.100 -0.309 0.000 0.960 16 T CB 0.951 69.722 68.868 -0.160 0.000 1.193 16 T HN 0.131 nan 8.240 nan 0.000 0.568 17 A N 1.187 123.725 122.820 -0.471 0.000 2.583 17 A HA 0.723 5.043 4.320 -0.000 0.000 0.298 17 A C -1.827 175.543 177.584 -0.357 0.000 1.055 17 A CA -0.832 51.023 52.037 -0.305 0.000 0.714 17 A CB 0.836 19.714 19.000 -0.203 0.000 1.277 17 A HN 0.328 nan 8.150 nan 0.000 0.406 18 I N 1.573 122.040 120.570 -0.170 0.000 2.354 18 I HA 0.435 4.604 4.170 -0.000 0.000 0.292 18 I C -0.105 175.991 176.117 -0.036 0.000 0.989 18 I CA -0.327 60.917 61.300 -0.094 0.000 1.188 18 I CB 2.249 40.283 38.000 0.056 0.000 1.342 18 I HN 0.584 nan 8.210 nan 0.000 0.457 19 T N 7.446 121.982 114.554 -0.031 0.000 2.801 19 T HA 0.510 4.860 4.350 -0.000 0.000 0.306 19 T C -0.124 174.644 174.700 0.113 0.000 1.020 19 T CA -0.359 61.757 62.100 0.027 0.000 0.948 19 T CB 0.141 68.995 68.868 -0.024 0.000 0.962 19 T HN 0.439 nan 8.240 nan 0.000 0.465 20 I N 1.223 121.880 120.570 0.145 0.000 2.525 20 I HA 0.737 4.907 4.170 -0.000 0.000 0.301 20 I C -0.481 175.750 176.117 0.190 0.000 0.992 20 I CA -1.490 59.909 61.300 0.165 0.000 1.162 20 I CB 1.196 39.262 38.000 0.110 0.000 1.332 20 I HN 0.325 nan 8.210 nan 0.000 0.458 21 L N 4.647 125.952 121.223 0.137 0.000 2.319 21 L HA 0.303 4.643 4.340 -0.000 0.000 0.280 21 L C 0.118 176.906 176.870 -0.136 0.000 1.099 21 L CA 0.357 55.116 54.840 -0.135 0.000 0.828 21 L CB 0.497 42.490 42.059 -0.110 0.000 1.150 21 L HN 0.802 nan 8.230 nan 0.000 0.442 22 N N 3.637 122.211 118.700 -0.210 0.000 2.421 22 N HA 0.021 4.761 4.740 -0.000 0.000 0.260 22 N C 0.454 175.853 175.510 -0.184 0.000 1.173 22 N CA -0.092 52.870 53.050 -0.146 0.000 0.960 22 N CB 0.429 38.836 38.487 -0.134 0.000 1.273 22 N HN 0.784 nan 8.380 nan 0.000 0.497 23 Q N 1.299 121.015 119.800 -0.139 0.000 2.436 23 Q HA -0.178 4.162 4.340 -0.000 0.000 0.209 23 Q C 1.542 177.448 176.000 -0.157 0.000 0.965 23 Q CA 0.767 56.473 55.803 -0.161 0.000 0.910 23 Q CB 0.177 28.861 28.738 -0.091 0.000 0.980 23 Q HN 0.785 nan 8.270 nan 0.000 0.491 24 Q N -0.255 119.471 119.800 -0.123 0.000 2.432 24 Q HA 0.013 4.353 4.340 -0.000 0.000 0.205 24 Q C 1.360 177.284 176.000 -0.128 0.000 0.945 24 Q CA 0.358 56.097 55.803 -0.108 0.000 0.924 24 Q CB 0.188 28.881 28.738 -0.075 0.000 1.016 24 Q HN 0.035 nan 8.270 nan 0.000 0.503 25 K N 0.818 121.122 120.400 -0.160 0.000 2.186 25 K HA 0.163 4.483 4.320 -0.000 0.000 0.202 25 K C 0.990 177.458 176.600 -0.221 0.000 1.052 25 K CA 0.147 56.333 56.287 -0.168 0.000 0.965 25 K CB 0.039 32.436 32.500 -0.172 0.000 0.746 25 K HN 0.256 nan 8.250 nan 0.000 0.457 26 L N 2.439 123.471 121.223 -0.317 0.000 2.482 26 L HA -0.038 4.302 4.340 -0.000 0.000 0.273 26 L C -0.993 175.701 176.870 -0.294 0.000 1.228 26 L CA -0.775 53.798 54.840 -0.446 0.000 0.827 26 L CB 0.060 41.687 42.059 -0.720 0.000 1.099 26 L HN 0.009 nan 8.230 nan 0.000 0.494 27 P HA -0.058 nan 4.420 nan 0.000 0.234 27 P C 0.444 177.599 177.300 -0.243 0.000 1.175 27 P CA 0.602 63.474 63.100 -0.380 0.000 0.801 27 P CB 0.129 31.731 31.700 -0.162 0.000 0.891 28 D N -0.279 120.035 120.400 -0.143 0.000 2.350 28 D HA -0.064 4.576 4.640 -0.000 0.000 0.216 28 D C 0.424 176.670 176.300 -0.089 0.000 0.968 28 D CA 0.723 54.675 54.000 -0.080 0.000 0.894 28 D CB -0.032 40.737 40.800 -0.051 0.000 0.909 28 D HN 0.287 nan 8.370 nan 0.000 0.520 29 E N -0.826 119.283 120.200 -0.151 0.000 2.340 29 E HA 0.384 4.734 4.350 -0.000 0.000 0.273 29 E C -1.066 175.410 176.600 -0.207 0.000 0.891 29 E CA -0.590 55.728 56.400 -0.136 0.000 0.757 29 E CB 2.186 31.817 29.700 -0.115 0.000 1.231 29 E HN -0.188 nan 8.360 nan 0.000 0.439 30 T N 2.078 116.537 114.554 -0.158 0.000 3.327 30 T HA 0.161 4.511 4.350 -0.000 0.000 0.373 30 T C -0.559 173.963 174.700 -0.297 0.000 1.589 30 T CA -0.608 61.348 62.100 -0.240 0.000 1.497 30 T CB -0.025 68.796 68.868 -0.079 0.000 1.032 30 T HN 0.463 nan 8.240 nan 0.000 0.640 31 E N 1.353 121.361 120.200 -0.319 0.000 2.222 31 E HA 0.606 4.956 4.350 -0.000 0.000 0.272 31 E C -1.252 175.112 176.600 -0.393 0.000 0.982 31 E CA -0.866 55.400 56.400 -0.224 0.000 0.842 31 E CB 1.207 30.847 29.700 -0.100 0.000 1.144 31 E HN 0.355 nan 8.360 nan 0.000 0.397 32 Y N 0.822 121.119 120.300 -0.005 0.000 2.549 32 Y HA 0.469 5.019 4.550 0.000 0.000 0.339 32 Y C -0.370 175.528 175.900 -0.004 0.000 1.053 32 Y CA -1.209 56.890 58.100 -0.001 0.000 1.105 32 Y CB 1.466 39.927 38.460 0.003 0.000 1.258 32 Y HN 0.343 nan 8.280 nan 0.000 0.478 33 L N 1.574 122.894 121.223 0.162 0.000 2.388 33 L HA 0.395 4.735 4.340 -0.000 0.000 0.264 33 L C -0.701 176.212 176.870 0.071 0.000 0.998 33 L CA -1.075 53.818 54.840 0.088 0.000 0.817 33 L CB 2.082 44.173 42.059 0.054 0.000 1.338 33 L HN 0.642 nan 8.230 nan 0.000 0.414 34 E N 2.897 123.122 120.200 0.041 0.000 2.042 34 E HA 0.302 4.652 4.350 -0.000 0.000 0.260 34 E C -0.719 175.891 176.600 0.016 0.000 0.975 34 E CA -0.810 55.597 56.400 0.012 0.000 0.799 34 E CB 1.123 30.820 29.700 -0.005 0.000 1.131 34 E HN 0.237 nan 8.360 nan 0.000 0.423 35 L N 1.686 122.924 121.223 0.026 0.000 2.367 35 L HA 0.132 4.472 4.340 -0.000 0.000 0.275 35 L C 1.436 178.321 176.870 0.025 0.000 1.129 35 L CA 0.708 55.575 54.840 0.045 0.000 0.839 35 L CB 0.693 42.797 42.059 0.076 0.000 1.133 35 L HN 0.329 nan 8.230 nan 0.000 0.453 36 T N -0.710 113.866 114.554 0.038 0.000 2.980 36 T HA 0.129 4.479 4.350 -0.000 0.000 0.252 36 T C 0.528 175.261 174.700 0.054 0.000 0.962 36 T CA 0.155 62.270 62.100 0.024 0.000 0.932 36 T CB 0.528 69.402 68.868 0.011 0.000 1.188 36 T HN 0.584 nan 8.240 nan 0.000 0.500 37 T N 2.499 117.099 114.554 0.076 0.000 2.918 37 T HA 0.292 4.642 4.350 -0.000 0.000 0.286 37 T C 1.163 175.950 174.700 0.146 0.000 1.026 37 T CA -0.871 61.284 62.100 0.091 0.000 1.031 37 T CB 1.947 70.861 68.868 0.077 0.000 1.046 37 T HN 0.067 nan 8.240 nan 0.000 0.479 38 K N 1.320 121.816 120.400 0.161 0.000 2.362 38 K HA -0.092 4.228 4.320 -0.000 0.000 0.200 38 K C 0.982 177.825 176.600 0.405 0.000 1.046 38 K CA 1.443 57.890 56.287 0.266 0.000 0.952 38 K CB 0.045 32.693 32.500 0.247 0.000 0.753 38 K HN 0.431 nan 8.250 nan 0.000 0.466 39 E N 1.557 121.926 120.200 0.281 0.000 2.072 39 E HA -0.106 4.244 4.350 -0.000 0.000 0.190 39 E C 1.532 178.304 176.600 0.286 0.000 0.982 39 E CA 1.325 57.911 56.400 0.310 0.000 0.803 39 E CB -0.070 29.718 29.700 0.148 0.000 0.755 39 E HN 0.348 nan 8.360 nan 0.000 0.453 40 D N -0.589 119.930 120.400 0.199 0.000 2.144 40 D HA -0.106 4.534 4.640 -0.000 0.000 0.200 40 D C 1.903 178.299 176.300 0.160 0.000 0.978 40 D CA 0.752 54.844 54.000 0.153 0.000 0.833 40 D CB -0.071 40.795 40.800 0.110 0.000 0.961 40 D HN 0.053 nan 8.370 nan 0.000 0.470 41 V N 0.758 120.788 119.914 0.192 0.000 2.307 41 V HA -0.201 3.919 4.120 -0.000 0.000 0.245 41 V C 2.181 178.352 176.094 0.130 0.000 1.045 41 V CA 1.132 63.531 62.300 0.165 0.000 1.024 41 V CB -0.651 31.290 31.823 0.197 0.000 0.651 41 V HN 0.066 nan 8.190 nan 0.000 0.449 42 F N 1.684 121.655 119.950 0.035 0.000 2.120 42 F HA -0.279 4.248 4.527 -0.000 0.000 0.300 42 F C 2.207 177.984 175.800 -0.039 0.000 1.095 42 F CA 2.376 60.322 58.000 -0.090 0.000 1.249 42 F CB -0.305 38.541 39.000 -0.256 0.000 0.995 42 F HN 0.364 nan 8.300 nan 0.000 0.480 43 D N -0.135 120.368 120.400 0.172 0.000 2.081 43 D HA -0.206 4.434 4.640 -0.000 0.000 0.194 43 D C 2.321 178.615 176.300 -0.010 0.000 0.986 43 D CA 1.761 55.821 54.000 0.100 0.000 0.837 43 D CB -0.522 40.367 40.800 0.147 0.000 0.985 43 D HN 0.263 nan 8.370 nan 0.000 0.448 44 A N 0.426 123.258 122.820 0.021 0.000 1.909 44 A HA -0.268 4.052 4.320 -0.000 0.000 0.221 44 A C 2.521 180.084 177.584 -0.034 0.000 1.223 44 A CA 2.097 54.138 52.037 0.005 0.000 0.658 44 A CB -1.254 17.768 19.000 0.036 0.000 0.831 44 A HN 0.510 nan 8.150 nan 0.000 0.462 45 I N -1.004 119.521 120.570 -0.074 0.000 2.179 45 I HA -0.208 3.962 4.170 -0.000 0.000 0.242 45 I C 2.354 178.380 176.117 -0.152 0.000 1.088 45 I CA 1.373 62.607 61.300 -0.110 0.000 1.357 45 I CB -0.300 37.603 38.000 -0.161 0.000 1.051 45 I HN 0.196 nan 8.210 nan 0.000 0.409 46 V N 0.553 120.316 119.914 -0.252 0.000 2.548 46 V HA -0.190 3.930 4.120 -0.000 0.000 0.249 46 V C 2.199 178.232 176.094 -0.101 0.000 1.055 46 V CA 2.198 64.364 62.300 -0.224 0.000 1.065 46 V CB -0.687 30.930 31.823 -0.343 0.000 0.681 46 V HN 0.622 nan 8.190 nan 0.000 0.462 47 T N -2.871 111.641 114.554 -0.070 0.000 3.206 47 T HA 0.165 4.515 4.350 -0.000 0.000 0.253 47 T C 0.681 175.359 174.700 -0.036 0.000 1.042 47 T CA -0.396 61.682 62.100 -0.036 0.000 0.931 47 T CB 0.014 68.873 68.868 -0.014 0.000 1.029 47 T HN 0.082 nan 8.240 nan 0.000 0.564 48 L N 0.244 121.442 121.223 -0.042 0.000 3.737 48 L HA -0.198 4.142 4.340 -0.000 0.000 0.418 48 L C 1.348 178.198 176.870 -0.033 0.000 1.216 48 L CA 0.658 55.477 54.840 -0.034 0.000 0.915 48 L CB -2.026 40.010 42.059 -0.038 0.000 1.834 48 L HN 0.476 nan 8.230 nan 0.000 0.943 49 K N -1.316 119.068 120.400 -0.027 0.000 2.296 49 K HA 0.225 4.545 4.320 -0.000 0.000 0.200 49 K C 0.750 177.340 176.600 -0.017 0.000 1.048 49 K CA 0.848 57.117 56.287 -0.028 0.000 0.966 49 K CB 0.779 33.270 32.500 -0.015 0.000 0.754 49 K HN 0.194 nan 8.250 nan 0.000 0.466 50 V N 1.812 121.725 119.914 -0.001 0.000 2.623 50 V HA 0.383 4.503 4.120 -0.000 0.000 0.304 50 V C -1.522 174.585 176.094 0.021 0.000 1.054 50 V CA -0.755 61.558 62.300 0.023 0.000 0.882 50 V CB 1.536 33.389 31.823 0.049 0.000 1.002 50 V HN 0.322 nan 8.190 nan 0.000 0.424 51 R N 4.206 124.726 120.500 0.033 0.000 2.870 51 R HA 0.984 5.324 4.340 -0.000 0.000 0.262 51 R C -0.025 176.310 176.300 0.058 0.000 1.112 51 R CA -0.461 55.662 56.100 0.039 0.000 0.976 51 R CB 0.954 31.269 30.300 0.024 0.000 1.261 51 R HN 1.989 nan 8.270 nan 0.000 0.453 52 G N -0.907 107.932 108.800 0.066 0.000 3.338 52 G HA2 0.288 4.248 3.960 -0.000 0.000 0.686 52 G HA3 0.288 4.248 3.960 -0.000 0.000 0.686 52 G C 0.522 175.459 174.900 0.062 0.000 1.053 52 G CA -0.069 45.072 45.100 0.069 0.000 0.852 52 G HN 1.035 nan 8.290 nan 0.000 0.545 53 A N 3.856 126.706 122.820 0.050 0.000 1.896 53 A HA -0.037 4.283 4.320 -0.000 0.000 0.220 53 A C 0.680 178.275 177.584 0.018 0.000 1.206 53 A CA 2.997 55.045 52.037 0.019 0.000 0.647 53 A CB -1.102 17.886 19.000 -0.022 0.000 0.828 53 A HN 0.599 nan 8.150 nan 0.000 0.455 54 P HA -0.015 nan 4.420 nan 0.000 0.214 54 P C 1.898 179.245 177.300 0.078 0.000 1.162 54 P CA 1.841 64.957 63.100 0.028 0.000 0.874 54 P CB -0.205 31.505 31.700 0.017 0.000 0.784 55 A N -0.317 122.557 122.820 0.089 0.000 1.927 55 A HA -0.246 4.074 4.320 -0.000 0.000 0.220 55 A C 2.234 179.887 177.584 0.116 0.000 1.185 55 A CA 1.744 53.850 52.037 0.116 0.000 0.639 55 A CB -1.833 17.234 19.000 0.111 0.000 0.820 55 A HN 0.088 nan 8.150 nan 0.000 0.451 56 I N -0.622 120.001 120.570 0.090 0.000 2.091 56 I HA -0.291 3.879 4.170 -0.000 0.000 0.239 56 I C 2.758 178.935 176.117 0.098 0.000 1.061 56 I CA 1.498 62.846 61.300 0.080 0.000 1.317 56 I CB -0.851 37.181 38.000 0.054 0.000 1.031 56 I HN 0.437 nan 8.210 nan 0.000 0.401 57 G N 1.195 110.061 108.800 0.111 0.000 2.418 57 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.217 57 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.217 57 G C 1.610 176.582 174.900 0.121 0.000 1.158 57 G CA 0.495 45.684 45.100 0.147 0.000 0.771 57 G HN 0.262 nan 8.290 nan 0.000 0.545 58 I N 1.219 121.860 120.570 0.118 0.000 2.194 58 I HA -0.180 3.990 4.170 -0.000 0.000 0.246 58 I C 2.802 179.020 176.117 0.169 0.000 1.093 58 I CA 1.779 63.122 61.300 0.070 0.000 1.355 58 I CB -1.291 36.809 38.000 0.167 0.000 1.046 58 I HN 0.143 nan 8.210 nan 0.000 0.413 59 T N 0.958 115.648 114.554 0.228 0.000 2.809 59 T HA 0.024 4.374 4.350 -0.000 0.000 0.260 59 T C 2.117 176.956 174.700 0.231 0.000 1.039 59 T CA 1.280 63.550 62.100 0.283 0.000 1.141 59 T CB -0.207 68.784 68.868 0.204 0.000 0.869 59 T HN 0.450 nan 8.240 nan 0.000 0.437 60 A N 1.598 124.509 122.820 0.151 0.000 1.908 60 A HA 0.068 4.388 4.320 -0.000 0.000 0.218 60 A C 2.544 180.203 177.584 0.125 0.000 1.181 60 A CA 2.015 54.128 52.037 0.128 0.000 0.627 60 A CB -1.137 17.917 19.000 0.091 0.000 0.818 60 A HN 0.508 nan 8.150 nan 0.000 0.445 61 A N -0.749 122.113 122.820 0.070 0.000 1.824 61 A HA 0.040 4.360 4.320 -0.000 0.000 0.215 61 A C 1.869 179.492 177.584 0.065 0.000 1.209 61 A CA 1.617 53.645 52.037 -0.016 0.000 0.614 61 A CB -1.034 17.860 19.000 -0.177 0.000 0.852 61 A HN 0.416 nan 8.150 nan 0.000 0.447 62 F N 0.587 120.579 119.950 0.069 0.000 2.063 62 F HA -0.219 4.308 4.527 -0.000 0.000 0.298 62 F C 2.718 178.665 175.800 0.246 0.000 1.105 62 F CA 1.223 59.289 58.000 0.110 0.000 1.215 62 F CB -1.297 37.866 39.000 0.273 0.000 0.972 62 F HN 0.282 nan 8.300 nan 0.000 0.483 63 G N -0.187 108.875 108.800 0.437 0.000 2.491 63 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.218 63 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.218 63 G C 1.701 176.769 174.900 0.280 0.000 1.180 63 G CA 1.074 46.376 45.100 0.336 0.000 0.774 63 G HN 0.355 nan 8.290 nan 0.000 0.562 64 L N 1.533 122.887 121.223 0.219 0.000 2.013 64 L HA -0.020 4.320 4.340 -0.000 0.000 0.212 64 L C 3.078 180.060 176.870 0.186 0.000 1.073 64 L CA 2.447 57.390 54.840 0.171 0.000 0.753 64 L CB -0.860 41.270 42.059 0.118 0.000 0.890 64 L HN 0.265 nan 8.230 nan 0.000 0.432 65 A N -0.845 122.094 122.820 0.198 0.000 1.933 65 A HA -0.201 4.119 4.320 -0.000 0.000 0.218 65 A C 2.355 180.133 177.584 0.324 0.000 1.175 65 A CA 1.866 54.025 52.037 0.204 0.000 0.628 65 A CB -0.965 18.080 19.000 0.076 0.000 0.814 65 A HN 0.567 nan 8.150 nan 0.000 0.444 66 L N -1.134 120.348 121.223 0.432 0.000 2.217 66 L HA -0.013 4.327 4.340 -0.000 0.000 0.211 66 L C 2.592 179.609 176.870 0.245 0.000 1.107 66 L CA 1.225 56.311 54.840 0.409 0.000 0.783 66 L CB -0.257 42.029 42.059 0.379 0.000 0.919 66 L HN 0.368 nan 8.230 nan 0.000 0.442 67 A N 0.133 123.081 122.820 0.213 0.000 1.840 67 A HA -0.053 4.267 4.320 -0.000 0.000 0.214 67 A C 2.291 179.947 177.584 0.120 0.000 1.198 67 A CA 1.146 53.266 52.037 0.139 0.000 0.608 67 A CB -1.085 17.987 19.000 0.119 0.000 0.839 67 A HN 0.474 nan 8.150 nan 0.000 0.443 68 A N -1.151 121.764 122.820 0.158 0.000 2.309 68 A HA -0.049 4.271 4.320 -0.000 0.000 0.210 68 A C 1.774 179.562 177.584 0.339 0.000 1.216 68 A CA 1.945 54.129 52.037 0.245 0.000 0.731 68 A CB -0.437 18.850 19.000 0.479 0.000 0.762 68 A HN 0.434 nan 8.150 nan 0.000 0.497 69 K N 1.029 121.564 120.400 0.225 0.000 2.065 69 K HA 0.011 4.331 4.320 -0.000 0.000 0.211 69 K C 0.093 176.785 176.600 0.154 0.000 1.025 69 K CA 1.247 57.651 56.287 0.196 0.000 0.948 69 K CB -0.361 32.240 32.500 0.168 0.000 0.798 69 K HN 0.485 nan 8.250 nan 0.000 0.450 70 D N 1.224 121.687 120.400 0.104 0.000 2.662 70 D HA 0.065 4.705 4.640 -0.000 0.000 0.228 70 D C -0.229 176.102 176.300 0.052 0.000 1.090 70 D CA 0.365 54.406 54.000 0.068 0.000 1.118 70 D CB -0.695 40.131 40.800 0.044 0.000 1.129 70 D HN 0.217 nan 8.370 nan 0.000 0.472 71 I N -0.398 120.223 120.570 0.086 0.000 2.599 71 I HA 0.140 4.310 4.170 -0.000 0.000 0.285 71 I C -1.509 174.685 176.117 0.128 0.000 1.168 71 I CA -0.778 60.556 61.300 0.057 0.000 1.060 71 I CB 1.421 39.396 38.000 -0.042 0.000 1.249 71 I HN -0.158 nan 8.210 nan 0.000 0.442 72 E N 5.794 126.043 120.200 0.081 0.000 2.194 72 E HA 0.492 4.842 4.350 -0.000 0.000 0.284 72 E C -0.963 175.695 176.600 0.096 0.000 1.035 72 E CA -0.299 56.153 56.400 0.088 0.000 0.836 72 E CB 1.685 31.415 29.700 0.050 0.000 1.070 72 E HN 0.584 nan 8.360 nan 0.000 0.401 73 T N 2.490 117.118 114.554 0.123 0.000 3.933 73 T HA 0.080 4.430 4.350 -0.000 0.000 0.357 73 T C -0.038 174.713 174.700 0.084 0.000 1.077 73 T CA -0.713 61.455 62.100 0.112 0.000 1.082 73 T CB 0.796 69.766 68.868 0.170 0.000 1.158 73 T HN 0.206 nan 8.240 nan 0.000 0.472 74 D N 1.256 121.685 120.400 0.049 0.000 2.123 74 D HA -0.085 4.555 4.640 -0.000 0.000 0.196 74 D C 1.110 177.423 176.300 0.023 0.000 0.992 74 D CA 0.760 54.775 54.000 0.026 0.000 0.833 74 D CB 0.087 40.897 40.800 0.017 0.000 0.954 74 D HN 0.377 nan 8.370 nan 0.000 0.455 75 N N 0.265 118.989 118.700 0.040 0.000 2.453 75 N HA -0.016 4.724 4.740 -0.000 0.000 0.253 75 N C 0.766 176.312 175.510 0.059 0.000 1.252 75 N CA -0.060 53.014 53.050 0.041 0.000 0.917 75 N CB 1.638 40.152 38.487 0.045 0.000 1.117 75 N HN -0.115 nan 8.380 nan 0.000 0.442 76 V N 1.720 121.655 119.914 0.036 0.000 2.492 76 V HA -0.069 4.051 4.120 -0.000 0.000 0.241 76 V C 2.106 178.256 176.094 0.094 0.000 1.041 76 V CA 1.148 63.467 62.300 0.032 0.000 1.057 76 V CB -0.458 31.356 31.823 -0.015 0.000 0.711 76 V HN 0.710 nan 8.190 nan 0.000 0.468 77 T N -0.435 114.155 114.554 0.060 0.000 3.035 77 T HA -0.122 4.228 4.350 -0.000 0.000 0.268 77 T C 1.754 176.493 174.700 0.065 0.000 1.109 77 T CA 1.325 63.458 62.100 0.055 0.000 1.119 77 T CB -0.025 68.859 68.868 0.025 0.000 0.900 77 T HN 0.433 nan 8.240 nan 0.000 0.503 78 E N 0.113 120.363 120.200 0.083 0.000 2.250 78 E HA 0.081 4.430 4.350 -0.000 0.000 0.192 78 E C 1.506 178.158 176.600 0.087 0.000 0.986 78 E CA 0.504 56.944 56.400 0.066 0.000 0.849 78 E CB -0.350 29.386 29.700 0.060 0.000 0.797 78 E HN 0.514 nan 8.360 nan 0.000 0.482 79 F N 1.180 121.126 119.950 -0.008 0.000 2.098 79 F HA 0.004 4.531 4.527 -0.000 0.000 0.294 79 F C 2.062 177.859 175.800 -0.006 0.000 1.107 79 F CA 1.495 59.492 58.000 -0.005 0.000 1.234 79 F CB -0.033 38.964 39.000 -0.004 0.000 1.002 79 F HN -0.083 nan 8.300 nan 0.000 0.472 80 R N 0.103 120.756 120.500 0.255 0.000 2.070 80 R HA -0.169 4.170 4.340 -0.000 0.000 0.233 80 R C 2.395 178.704 176.300 0.014 0.000 1.137 80 R CA 1.173 57.350 56.100 0.128 0.000 0.945 80 R CB -0.848 29.513 30.300 0.102 0.000 0.845 80 R HN 0.198 nan 8.270 nan 0.000 0.430 81 R N 2.238 122.749 120.500 0.018 0.000 2.159 81 R HA -0.223 4.117 4.340 -0.000 0.000 0.249 81 R C 1.954 178.230 176.300 -0.039 0.000 1.136 81 R CA 2.477 58.571 56.100 -0.009 0.000 0.951 81 R CB -0.373 29.926 30.300 -0.002 0.000 0.876 81 R HN 0.437 nan 8.270 nan 0.000 0.440 82 R N 0.359 120.812 120.500 -0.078 0.000 2.300 82 R HA 0.107 4.447 4.340 -0.000 0.000 0.199 82 R C 2.046 178.258 176.300 -0.145 0.000 0.920 82 R CA 0.085 56.121 56.100 -0.106 0.000 1.046 82 R CB -0.462 29.765 30.300 -0.122 0.000 0.984 82 R HN 0.165 nan 8.270 nan 0.000 0.493 83 L N 1.683 122.800 121.223 -0.177 0.000 2.633 83 L HA -0.008 4.331 4.340 -0.000 0.000 0.235 83 L C 1.170 178.000 176.870 -0.066 0.000 1.163 83 L CA 1.622 56.352 54.840 -0.182 0.000 0.859 83 L CB -0.204 41.754 42.059 -0.168 0.000 0.973 83 L HN 0.307 nan 8.230 nan 0.000 0.451 84 E N -0.302 119.873 120.200 -0.040 0.000 2.057 84 E HA -0.143 4.207 4.350 -0.000 0.000 0.190 84 E C 1.508 178.114 176.600 0.011 0.000 0.969 84 E CA 0.759 57.157 56.400 -0.003 0.000 0.812 84 E CB 0.260 29.961 29.700 0.000 0.000 0.777 84 E HN 0.322 nan 8.360 nan 0.000 0.455 85 D N 0.764 121.158 120.400 -0.010 0.000 2.360 85 D HA -0.263 4.377 4.640 -0.000 0.000 0.192 85 D C 1.804 178.127 176.300 0.038 0.000 1.025 85 D CA 1.524 55.522 54.000 -0.004 0.000 0.903 85 D CB -0.302 40.469 40.800 -0.049 0.000 0.900 85 D HN 0.361 nan 8.370 nan 0.000 0.452 86 I N 0.156 120.742 120.570 0.027 0.000 2.162 86 I HA -0.200 3.970 4.170 -0.000 0.000 0.238 86 I C 2.511 178.721 176.117 0.155 0.000 1.076 86 I CA 0.779 62.136 61.300 0.096 0.000 1.353 86 I CB -0.437 37.592 38.000 0.048 0.000 1.063 86 I HN -0.049 nan 8.210 nan 0.000 0.408 87 K N 1.106 121.563 120.400 0.094 0.000 2.052 87 K HA -0.296 4.024 4.320 -0.000 0.000 0.215 87 K C 2.226 178.892 176.600 0.110 0.000 1.053 87 K CA 2.147 58.488 56.287 0.090 0.000 0.934 87 K CB -0.132 32.401 32.500 0.055 0.000 0.717 87 K HN 0.342 nan 8.250 nan 0.000 0.450 88 Q N -0.905 118.957 119.800 0.103 0.000 2.061 88 Q HA -0.239 4.101 4.340 -0.000 0.000 0.204 88 Q C 2.053 178.154 176.000 0.167 0.000 0.984 88 Q CA 1.983 57.852 55.803 0.110 0.000 0.846 88 Q CB -0.383 28.405 28.738 0.084 0.000 0.902 88 Q HN 0.422 nan 8.270 nan 0.000 0.421 89 Y N 1.137 121.469 120.300 0.052 0.000 2.102 89 Y HA -0.286 4.264 4.550 -0.000 0.000 0.280 89 Y C 1.698 177.741 175.900 0.238 0.000 1.178 89 Y CA 1.428 59.559 58.100 0.050 0.000 1.146 89 Y CB -0.193 38.257 38.460 -0.016 0.000 0.968 89 Y HN 0.040 nan 8.280 nan 0.000 0.504 90 L N 0.202 121.518 121.223 0.155 0.000 2.095 90 L HA -0.101 4.239 4.340 -0.000 0.000 0.204 90 L C 2.211 179.125 176.870 0.075 0.000 1.080 90 L CA 1.837 56.745 54.840 0.115 0.000 0.759 90 L CB -1.574 40.569 42.059 0.139 0.000 0.914 90 L HN 0.253 nan 8.230 nan 0.000 0.439 91 N N -0.386 118.366 118.700 0.087 0.000 2.272 91 N HA -0.184 4.556 4.740 -0.000 0.000 0.185 91 N C 1.735 177.279 175.510 0.056 0.000 1.014 91 N CA 1.208 54.293 53.050 0.060 0.000 0.870 91 N CB -0.003 38.522 38.487 0.062 0.000 0.975 91 N HN 0.376 nan 8.380 nan 0.000 0.433 92 S N -1.352 114.409 115.700 0.102 0.000 2.650 92 S HA 0.028 4.498 4.470 -0.000 0.000 0.219 92 S C 1.739 176.416 174.600 0.127 0.000 0.960 92 S CA 0.386 58.660 58.200 0.123 0.000 0.925 92 S CB -0.470 62.823 63.200 0.154 0.000 0.775 92 S HN 0.389 nan 8.310 nan 0.000 0.525 93 S N 2.053 117.742 115.700 -0.019 0.000 2.343 93 S HA 0.099 4.569 4.470 -0.000 0.000 0.212 93 S C 0.828 175.295 174.600 -0.221 0.000 1.033 93 S CA 0.083 58.031 58.200 -0.420 0.000 1.004 93 S CB -0.386 62.444 63.200 -0.616 0.000 0.977 93 S HN 0.550 nan 8.310 nan 0.000 0.427 94 R N 1.347 121.765 120.500 -0.137 0.000 2.513 94 R HA 0.446 4.786 4.340 -0.000 0.000 0.301 94 R C -2.353 173.920 176.300 -0.045 0.000 0.968 94 R CA -1.951 54.112 56.100 -0.062 0.000 0.872 94 R CB 1.934 32.212 30.300 -0.037 0.000 1.177 94 R HN 0.255 nan 8.270 nan 0.000 0.444 95 P HA -0.064 nan 4.420 nan 0.000 0.213 95 P C 1.033 178.251 177.300 -0.137 0.000 1.170 95 P CA 1.004 64.068 63.100 -0.059 0.000 0.889 95 P CB 0.251 31.932 31.700 -0.032 0.000 0.782 96 T N 0.337 114.738 114.554 -0.254 0.000 2.565 96 T HA -0.174 4.176 4.350 -0.000 0.000 0.265 96 T C 1.067 175.509 174.700 -0.430 0.000 1.082 96 T CA 1.601 63.400 62.100 -0.503 0.000 1.173 96 T CB -1.213 66.888 68.868 -1.279 0.000 0.864 96 T HN 0.174 nan 8.240 nan 0.000 0.425 97 A N 1.028 123.623 122.820 -0.375 0.000 2.522 97 A HA 0.263 4.583 4.320 -0.000 0.000 0.256 97 A C 1.145 178.654 177.584 -0.125 0.000 1.086 97 A CA -0.160 51.746 52.037 -0.218 0.000 0.763 97 A CB -0.286 18.648 19.000 -0.109 0.000 1.024 97 A HN 0.483 nan 8.150 nan 0.000 0.502 98 I N 2.281 122.782 120.570 -0.114 0.000 3.444 98 I HA -0.052 4.118 4.170 -0.000 0.000 0.287 98 I C 1.188 177.322 176.117 0.029 0.000 1.302 98 I CA 0.897 62.169 61.300 -0.046 0.000 1.368 98 I CB -0.654 37.307 38.000 -0.065 0.000 1.048 98 I HN 0.697 nan 8.210 nan 0.000 0.487 99 N N -0.201 118.502 118.700 0.005 0.000 2.300 99 N HA -0.080 4.660 4.740 -0.000 0.000 0.179 99 N C 1.621 177.264 175.510 0.221 0.000 1.016 99 N CA 0.975 54.075 53.050 0.083 0.000 0.876 99 N CB -0.196 38.283 38.487 -0.012 0.000 0.979 99 N HN 0.403 nan 8.380 nan 0.000 0.432 100 L N -0.187 121.108 121.223 0.120 0.000 2.109 100 L HA 0.070 4.410 4.340 -0.000 0.000 0.207 100 L C 1.955 178.897 176.870 0.119 0.000 1.086 100 L CA 1.359 56.264 54.840 0.108 0.000 0.760 100 L CB -0.551 41.536 42.059 0.046 0.000 0.910 100 L HN -0.011 nan 8.230 nan 0.000 0.437 101 S N -0.972 114.798 115.700 0.117 0.000 2.335 101 S HA -0.248 4.222 4.470 -0.000 0.000 0.216 101 S C 1.517 176.207 174.600 0.150 0.000 1.032 101 S CA 1.540 59.805 58.200 0.108 0.000 1.000 101 S CB -0.765 62.486 63.200 0.087 0.000 0.928 101 S HN 0.736 nan 8.310 nan 0.000 0.434 102 W N 2.379 123.674 121.300 -0.008 0.000 2.305 102 W HA -0.286 4.374 4.660 -0.000 0.000 0.308 102 W C 2.172 178.688 176.519 -0.005 0.000 1.226 102 W CA 1.825 59.166 57.345 -0.006 0.000 1.253 102 W CB -0.551 28.909 29.460 -0.001 0.000 1.146 102 W HN 0.269 nan 8.180 nan 0.000 0.507 103 A N -0.382 122.547 122.820 0.181 0.000 2.119 103 A HA -0.010 4.310 4.320 -0.000 0.000 0.217 103 A C 1.915 179.401 177.584 -0.164 0.000 1.153 103 A CA 1.402 53.360 52.037 -0.130 0.000 0.692 103 A CB -0.591 18.535 19.000 0.210 0.000 0.799 103 A HN 0.451 nan 8.150 nan 0.000 0.458 104 L N -1.592 119.592 121.223 -0.065 0.000 2.253 104 L HA 0.054 4.394 4.340 -0.000 0.000 0.205 104 L C 2.355 179.191 176.870 -0.057 0.000 1.078 104 L CA 0.372 55.190 54.840 -0.036 0.000 0.805 104 L CB -0.294 41.779 42.059 0.023 0.000 0.963 104 L HN 0.151 nan 8.230 nan 0.000 0.459 105 E N 0.556 120.714 120.200 -0.069 0.000 2.118 105 E HA -0.231 4.119 4.350 -0.000 0.000 0.195 105 E C 2.136 178.684 176.600 -0.086 0.000 0.992 105 E CA 1.019 57.399 56.400 -0.035 0.000 0.804 105 E CB -0.068 29.604 29.700 -0.048 0.000 0.741 105 E HN 0.320 nan 8.360 nan 0.000 0.458 106 R N 0.229 120.553 120.500 -0.294 0.000 2.062 106 R HA -0.079 4.261 4.340 -0.000 0.000 0.231 106 R C 2.367 178.576 176.300 -0.152 0.000 1.136 106 R CA 0.829 56.734 56.100 -0.324 0.000 0.948 106 R CB -0.247 29.694 30.300 -0.599 0.000 0.845 106 R HN 0.120 nan 8.270 nan 0.000 0.430 107 L N 1.413 122.544 121.223 -0.153 0.000 2.081 107 L HA -0.168 4.172 4.340 -0.000 0.000 0.212 107 L C 2.556 179.417 176.870 -0.016 0.000 1.080 107 L CA 2.248 57.040 54.840 -0.080 0.000 0.754 107 L CB -1.215 40.803 42.059 -0.069 0.000 0.893 107 L HN 0.424 nan 8.230 nan 0.000 0.433 108 S N -2.635 113.067 115.700 0.004 0.000 2.522 108 S HA -0.129 4.340 4.470 -0.000 0.000 0.227 108 S C 1.783 176.380 174.600 -0.004 0.000 0.986 108 S CA 0.375 58.584 58.200 0.015 0.000 0.929 108 S CB -0.405 62.804 63.200 0.014 0.000 0.769 108 S HN 0.483 nan 8.310 nan 0.000 0.529 109 H N 1.410 120.445 119.070 -0.059 0.000 2.547 109 H HA 0.200 4.755 4.556 -0.000 0.000 0.272 109 H C 1.349 176.647 175.328 -0.051 0.000 0.971 109 H CA 1.167 57.183 56.048 -0.053 0.000 1.245 109 H CB 0.273 29.992 29.762 -0.072 0.000 1.440 109 H HN 0.650 nan 8.280 nan 0.000 0.540 110 S N 0.766 116.496 115.700 0.051 0.000 2.677 110 S HA 0.122 4.592 4.470 -0.000 0.000 0.246 110 S C 1.028 175.618 174.600 -0.016 0.000 1.005 110 S CA 0.167 58.370 58.200 0.004 0.000 1.062 110 S CB -0.639 62.546 63.200 -0.025 0.000 0.778 110 S HN 0.223 nan 8.310 nan 0.000 0.461 111 V N -4.277 115.628 119.914 -0.016 0.000 3.544 111 V HA 0.361 4.481 4.120 -0.000 0.000 0.298 111 V C 1.181 177.257 176.094 -0.029 0.000 1.580 111 V CA -0.303 61.981 62.300 -0.025 0.000 1.122 111 V CB -0.619 31.205 31.823 0.001 0.000 0.951 111 V HN 0.264 nan 8.190 nan 0.000 0.448 112 E N 2.059 122.234 120.200 -0.040 0.000 2.051 112 E HA -0.090 4.260 4.350 -0.000 0.000 0.192 112 E C 0.713 177.290 176.600 -0.039 0.000 0.991 112 E CA 1.627 57.992 56.400 -0.059 0.000 0.799 112 E CB -0.032 29.618 29.700 -0.085 0.000 0.748 112 E HN 0.681 nan 8.360 nan 0.000 0.449 113 N N 0.341 119.023 118.700 -0.030 0.000 2.320 113 N HA 0.166 4.906 4.740 -0.000 0.000 0.237 113 N C -0.738 174.752 175.510 -0.033 0.000 1.129 113 N CA 0.016 53.050 53.050 -0.027 0.000 0.854 113 N CB 0.959 39.435 38.487 -0.018 0.000 1.083 113 N HN -0.014 nan 8.380 nan 0.000 0.504 114 A N 0.484 123.279 122.820 -0.042 0.000 2.454 114 A HA 0.240 4.560 4.320 -0.000 0.000 0.260 114 A C 1.105 178.655 177.584 -0.056 0.000 1.106 114 A CA -0.225 51.776 52.037 -0.059 0.000 0.780 114 A CB 0.265 19.218 19.000 -0.078 0.000 1.044 114 A HN 0.080 nan 8.150 nan 0.000 0.498 115 I N 1.427 121.962 120.570 -0.058 0.000 3.427 115 I HA 0.068 4.238 4.170 -0.000 0.000 0.288 115 I C 1.139 177.220 176.117 -0.060 0.000 1.249 115 I CA 1.238 62.508 61.300 -0.049 0.000 1.421 115 I CB 0.113 38.088 38.000 -0.041 0.000 1.086 115 I HN 0.543 nan 8.210 nan 0.000 0.448 116 S N -1.557 114.091 115.700 -0.087 0.000 2.546 116 S HA 0.314 4.784 4.470 -0.000 0.000 0.274 116 S C 0.723 175.217 174.600 -0.177 0.000 1.121 116 S CA -0.399 57.739 58.200 -0.104 0.000 0.887 116 S CB 1.478 64.625 63.200 -0.087 0.000 1.094 116 S HN -0.056 nan 8.310 nan 0.000 0.474 117 V N 4.204 123.998 119.914 -0.201 0.000 2.392 117 V HA -0.108 4.012 4.120 -0.000 0.000 0.249 117 V C 1.740 177.591 176.094 -0.404 0.000 1.059 117 V CA 2.435 64.507 62.300 -0.381 0.000 1.051 117 V CB -0.778 30.900 31.823 -0.241 0.000 0.658 117 V HN 0.891 nan 8.190 nan 0.000 0.455 118 N N -0.125 118.443 118.700 -0.220 0.000 2.331 118 N HA -0.152 4.588 4.740 -0.000 0.000 0.180 118 N C 1.777 177.186 175.510 -0.168 0.000 1.019 118 N CA 1.521 54.473 53.050 -0.163 0.000 0.881 118 N CB -0.094 38.338 38.487 -0.092 0.000 0.972 118 N HN 0.776 nan 8.380 nan 0.000 0.435 119 E N 1.372 121.470 120.200 -0.171 0.000 2.001 119 E HA -0.158 4.192 4.350 -0.000 0.000 0.195 119 E C 1.916 178.403 176.600 -0.188 0.000 1.002 119 E CA 1.288 57.593 56.400 -0.158 0.000 0.819 119 E CB -0.054 29.568 29.700 -0.130 0.000 0.769 119 E HN 0.217 nan 8.360 nan 0.000 0.454 120 A N 1.441 124.129 122.820 -0.221 0.000 1.865 120 A HA -0.263 4.057 4.320 -0.000 0.000 0.217 120 A C 2.177 179.638 177.584 -0.205 0.000 1.191 120 A CA 2.128 54.039 52.037 -0.210 0.000 0.623 120 A CB -0.749 18.098 19.000 -0.255 0.000 0.826 120 A HN 0.327 nan 8.150 nan 0.000 0.444 121 K N -1.630 118.574 120.400 -0.327 0.000 2.242 121 K HA -0.186 4.134 4.320 -0.000 0.000 0.206 121 K C 1.618 178.186 176.600 -0.054 0.000 1.045 121 K CA 1.927 58.111 56.287 -0.172 0.000 0.930 121 K CB -0.169 32.212 32.500 -0.200 0.000 0.726 121 K HN 0.500 nan 8.250 nan 0.000 0.462 122 T N -0.882 113.602 114.554 -0.117 0.000 3.000 122 T HA 0.113 4.463 4.350 -0.000 0.000 0.248 122 T C 1.030 175.572 174.700 -0.265 0.000 1.034 122 T CA 0.129 62.148 62.100 -0.136 0.000 1.060 122 T CB 0.009 68.780 68.868 -0.163 0.000 0.983 122 T HN 0.337 nan 8.240 nan 0.000 0.482 123 N N 1.123 119.685 118.700 -0.229 0.000 2.188 123 N HA 0.036 4.776 4.740 -0.000 0.000 0.184 123 N C 1.705 177.157 175.510 -0.097 0.000 1.018 123 N CA 0.759 53.683 53.050 -0.209 0.000 0.858 123 N CB -0.095 38.309 38.487 -0.137 0.000 0.989 123 N HN 0.263 nan 8.380 nan 0.000 0.426 124 L N 0.706 121.892 121.223 -0.061 0.000 1.990 124 L HA -0.206 4.134 4.340 -0.000 0.000 0.213 124 L C 2.274 179.106 176.870 -0.064 0.000 1.072 124 L CA 1.126 55.946 54.840 -0.033 0.000 0.755 124 L CB -0.677 41.398 42.059 0.026 0.000 0.889 124 L HN 0.068 nan 8.230 nan 0.000 0.432 125 V N -0.918 118.965 119.914 -0.052 0.000 2.332 125 V HA -0.313 3.807 4.120 -0.000 0.000 0.248 125 V C 2.409 178.467 176.094 -0.060 0.000 1.055 125 V CA 1.884 64.079 62.300 -0.175 0.000 1.038 125 V CB -0.922 30.857 31.823 -0.074 0.000 0.651 125 V HN 0.432 nan 8.190 nan 0.000 0.450 126 H N -0.259 118.729 119.070 -0.137 0.000 2.387 126 H HA -0.113 4.443 4.556 -0.000 0.000 0.299 126 H C 2.283 177.539 175.328 -0.120 0.000 1.090 126 H CA 1.688 57.676 56.048 -0.099 0.000 1.332 126 H CB -0.189 29.538 29.762 -0.058 0.000 1.386 126 H HN 0.405 nan 8.280 nan 0.000 0.516 127 E N 0.490 120.687 120.200 -0.005 0.000 2.072 127 E HA -0.031 4.319 4.350 -0.000 0.000 0.191 127 E C 2.261 178.747 176.600 -0.190 0.000 0.985 127 E CA 1.087 57.434 56.400 -0.088 0.000 0.801 127 E CB -0.304 29.336 29.700 -0.099 0.000 0.750 127 E HN 0.417 nan 8.360 nan 0.000 0.452 128 A N -0.039 122.613 122.820 -0.280 0.000 2.121 128 A HA -0.061 4.259 4.320 -0.000 0.000 0.218 128 A C 2.107 179.269 177.584 -0.703 0.000 1.154 128 A CA 0.958 52.643 52.037 -0.586 0.000 0.679 128 A CB -0.466 18.126 19.000 -0.679 0.000 0.795 128 A HN 0.319 nan 8.150 nan 0.000 0.458 129 I N -1.478 118.932 120.570 -0.267 0.000 2.867 129 I HA -0.122 4.048 4.170 -0.000 0.000 0.265 129 I C 2.531 178.609 176.117 -0.064 0.000 1.162 129 I CA 1.042 62.309 61.300 -0.055 0.000 1.471 129 I CB -0.141 37.858 38.000 -0.001 0.000 1.123 129 I HN 0.382 nan 8.210 nan 0.000 0.440 130 Q N 2.005 121.753 119.800 -0.087 0.000 2.096 130 Q HA -0.186 4.154 4.340 -0.000 0.000 0.204 130 Q C 2.029 178.008 176.000 -0.035 0.000 0.982 130 Q CA 2.017 57.791 55.803 -0.048 0.000 0.850 130 Q CB -0.279 28.431 28.738 -0.047 0.000 0.901 130 Q HN 0.497 nan 8.270 nan 0.000 0.422 131 I N 0.012 120.531 120.570 -0.085 0.000 2.179 131 I HA -0.294 3.876 4.170 -0.000 0.000 0.242 131 I C 2.647 178.777 176.117 0.021 0.000 1.088 131 I CA 1.620 62.912 61.300 -0.013 0.000 1.357 131 I CB -0.472 37.478 38.000 -0.082 0.000 1.051 131 I HN 0.423 nan 8.210 nan 0.000 0.409 132 Q N 1.001 120.773 119.800 -0.046 0.000 1.975 132 Q HA -0.221 4.119 4.340 -0.000 0.000 0.205 132 Q C 2.408 178.457 176.000 0.080 0.000 0.990 132 Q CA 3.201 59.036 55.803 0.054 0.000 0.845 132 Q CB -0.157 28.675 28.738 0.156 0.000 0.913 132 Q HN 0.502 nan 8.270 nan 0.000 0.420 133 V N -1.507 118.449 119.914 0.071 0.000 2.392 133 V HA -0.269 3.851 4.120 -0.000 0.000 0.249 133 V C 1.862 177.978 176.094 0.038 0.000 1.059 133 V CA 2.349 64.684 62.300 0.059 0.000 1.051 133 V CB -0.932 30.918 31.823 0.045 0.000 0.658 133 V HN 0.388 nan 8.190 nan 0.000 0.455 134 E N 0.413 120.637 120.200 0.039 0.000 2.085 134 E HA -0.279 4.071 4.350 -0.000 0.000 0.194 134 E C 1.950 178.567 176.600 0.028 0.000 0.994 134 E CA 1.832 58.255 56.400 0.038 0.000 0.801 134 E CB -0.264 29.479 29.700 0.073 0.000 0.743 134 E HN 0.811 nan 8.360 nan 0.000 0.453 135 D N 0.290 120.718 120.400 0.046 0.000 2.087 135 D HA -0.195 4.445 4.640 -0.000 0.000 0.192 135 D C 1.604 177.912 176.300 0.012 0.000 0.993 135 D CA 1.505 55.524 54.000 0.033 0.000 0.828 135 D CB 0.044 40.880 40.800 0.060 0.000 0.968 135 D HN 0.186 nan 8.370 nan 0.000 0.448 136 E N -0.157 120.061 120.200 0.031 0.000 2.086 136 E HA -0.306 4.044 4.350 -0.000 0.000 0.205 136 E C 2.050 178.556 176.600 -0.158 0.000 1.027 136 E CA 1.515 57.913 56.400 -0.003 0.000 0.830 136 E CB -0.242 29.484 29.700 0.044 0.000 0.751 136 E HN 0.301 nan 8.360 nan 0.000 0.456 137 E N 0.502 120.634 120.200 -0.112 0.000 2.110 137 E HA -0.162 4.188 4.350 -0.000 0.000 0.193 137 E C 2.087 178.606 176.600 -0.134 0.000 0.988 137 E CA 2.001 58.316 56.400 -0.142 0.000 0.804 137 E CB -0.305 29.348 29.700 -0.079 0.000 0.745 137 E HN 0.347 nan 8.360 nan 0.000 0.458 138 T N -2.701 111.802 114.554 -0.086 0.000 3.055 138 T HA -0.031 4.318 4.350 -0.000 0.000 0.265 138 T C 2.066 176.722 174.700 -0.073 0.000 1.111 138 T CA 0.928 62.986 62.100 -0.070 0.000 1.118 138 T CB -0.713 68.129 68.868 -0.043 0.000 0.909 138 T HN 0.224 nan 8.240 nan 0.000 0.501 139 C N 0.627 119.878 119.300 -0.083 0.000 2.505 139 C HA 0.323 4.783 4.460 -0.000 0.000 0.279 139 C C 2.928 177.857 174.990 -0.101 0.000 1.316 139 C CA 0.186 59.181 59.018 -0.039 0.000 1.720 139 C CB -1.033 26.739 27.740 0.053 0.000 2.050 139 C HN 0.577 nan 8.230 nan 0.000 0.493 140 R N 0.520 120.837 120.500 -0.304 0.000 2.120 140 R HA -0.050 4.290 4.340 -0.000 0.000 0.234 140 R C 1.951 178.151 176.300 -0.166 0.000 1.123 140 R CA 1.091 56.962 56.100 -0.382 0.000 0.975 140 R CB -0.144 29.802 30.300 -0.590 0.000 0.866 140 R HN 0.378 nan 8.270 nan 0.000 0.446 141 L N 0.205 121.347 121.223 -0.135 0.000 2.179 141 L HA -0.045 4.295 4.340 -0.000 0.000 0.208 141 L C 2.078 178.905 176.870 -0.072 0.000 1.096 141 L CA 1.365 56.150 54.840 -0.092 0.000 0.779 141 L CB -0.491 41.517 42.059 -0.085 0.000 0.922 141 L HN 0.273 nan 8.230 nan 0.000 0.443 142 I N -0.699 119.834 120.570 -0.063 0.000 2.353 142 I HA -0.131 4.039 4.170 -0.000 0.000 0.248 142 I C 2.549 178.630 176.117 -0.059 0.000 1.119 142 I CA 0.951 62.218 61.300 -0.055 0.000 1.417 142 I CB -0.599 37.378 38.000 -0.038 0.000 1.078 142 I HN 0.222 nan 8.210 nan 0.000 0.421 143 G N 0.482 109.262 108.800 -0.033 0.000 2.514 143 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.217 143 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.217 143 G C 1.539 176.422 174.900 -0.028 0.000 1.198 143 G CA 0.691 45.789 45.100 -0.004 0.000 0.780 143 G HN 0.367 nan 8.290 nan 0.000 0.565 144 Q N -0.048 119.733 119.800 -0.032 0.000 2.061 144 Q HA -0.105 4.235 4.340 -0.000 0.000 0.204 144 Q C 2.663 178.612 176.000 -0.086 0.000 0.984 144 Q CA 1.217 56.993 55.803 -0.044 0.000 0.846 144 Q CB -0.182 28.532 28.738 -0.041 0.000 0.902 144 Q HN 0.352 nan 8.270 nan 0.000 0.421 145 N N 0.285 118.929 118.700 -0.093 0.000 2.094 145 N HA -0.175 4.565 4.740 -0.000 0.000 0.191 145 N C 1.568 176.964 175.510 -0.189 0.000 1.023 145 N CA 1.595 54.573 53.050 -0.119 0.000 0.857 145 N CB -0.225 38.203 38.487 -0.098 0.000 1.013 145 N HN 0.266 nan 8.380 nan 0.000 0.426 146 A N 0.493 123.187 122.820 -0.211 0.000 2.016 146 A HA 0.006 4.325 4.320 -0.000 0.000 0.217 146 A C 2.121 179.386 177.584 -0.532 0.000 1.162 146 A CA 0.388 52.211 52.037 -0.357 0.000 0.662 146 A CB -0.412 18.436 19.000 -0.253 0.000 0.812 146 A HN 0.217 nan 8.150 nan 0.000 0.450 147 L N 0.233 121.274 121.223 -0.304 0.000 2.261 147 L HA -0.182 4.158 4.340 -0.000 0.000 0.216 147 L C 2.168 178.842 176.870 -0.326 0.000 1.114 147 L CA 1.884 56.574 54.840 -0.250 0.000 0.777 147 L CB -0.625 41.411 42.059 -0.039 0.000 0.910 147 L HN 0.510 nan 8.230 nan 0.000 0.440 148 Q N -1.382 118.230 119.800 -0.313 0.000 2.364 148 Q HA -0.133 4.207 4.340 -0.000 0.000 0.207 148 Q C 1.610 177.414 176.000 -0.326 0.000 0.970 148 Q CA 0.630 56.287 55.803 -0.243 0.000 0.888 148 Q CB -0.077 28.548 28.738 -0.189 0.000 0.951 148 Q HN 0.364 nan 8.270 nan 0.000 0.469 149 L N -0.349 120.488 121.223 -0.642 0.000 2.478 149 L HA 0.061 4.401 4.340 -0.000 0.000 0.223 149 L C -0.095 176.571 176.870 -0.339 0.000 1.140 149 L CA 0.998 55.440 54.840 -0.664 0.000 0.842 149 L CB -0.323 41.041 42.059 -1.159 0.000 0.953 149 L HN 0.027 nan 8.230 nan 0.000 0.452 150 F N -1.085 118.877 119.950 0.020 0.000 2.495 150 F HA 0.546 5.073 4.527 0.000 0.000 0.327 150 F C 0.777 176.606 175.800 0.048 0.000 1.103 150 F CA -1.763 56.275 58.000 0.063 0.000 0.949 150 F CB 0.670 39.725 39.000 0.091 0.000 1.142 150 F HN -0.297 nan 8.300 nan 0.000 0.457 151 K N 1.409 121.951 120.400 0.237 0.000 2.583 151 K HA 0.419 4.739 4.320 -0.000 0.000 0.266 151 K C -0.279 176.401 176.600 0.134 0.000 1.037 151 K CA -0.890 55.480 56.287 0.137 0.000 0.996 151 K CB 0.454 33.016 32.500 0.103 0.000 1.307 151 K HN 0.663 nan 8.250 nan 0.000 0.502 152 K N -0.993 119.459 120.400 0.086 0.000 2.123 152 K HA 0.525 4.845 4.320 -0.000 0.000 0.259 152 K C 0.222 176.850 176.600 0.046 0.000 0.960 152 K CA -0.459 55.869 56.287 0.068 0.000 0.872 152 K CB 1.435 33.966 32.500 0.051 0.000 1.079 152 K HN 0.574 nan 8.250 nan 0.000 0.440 153 G N 1.864 110.682 108.800 0.031 0.000 2.147 153 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.244 153 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.244 153 G C -1.008 173.905 174.900 0.021 0.000 1.005 153 G CA 0.482 45.593 45.100 0.019 0.000 0.713 153 G HN 0.887 nan 8.290 nan 0.000 0.515 154 D N -0.930 119.478 120.400 0.013 0.000 2.217 154 D HA 0.655 5.295 4.640 -0.000 0.000 0.248 154 D C 0.309 176.572 176.300 -0.061 0.000 1.008 154 D CA -1.078 52.915 54.000 -0.011 0.000 0.914 154 D CB 0.732 41.537 40.800 0.009 0.000 1.182 154 D HN 0.184 nan 8.370 nan 0.000 0.451 155 R N 1.012 121.460 120.500 -0.087 0.000 2.205 155 R HA 0.360 4.700 4.340 -0.000 0.000 0.342 155 R C -0.437 175.729 176.300 -0.223 0.000 1.058 155 R CA -0.512 55.499 56.100 -0.148 0.000 0.904 155 R CB 0.368 30.525 30.300 -0.240 0.000 1.089 155 R HN 0.372 nan 8.270 nan 0.000 0.471 156 I N 2.784 123.201 120.570 -0.254 0.000 2.577 156 I HA 0.406 4.576 4.170 -0.000 0.000 0.305 156 I C 0.170 176.207 176.117 -0.133 0.000 0.986 156 I CA -1.019 60.132 61.300 -0.250 0.000 1.189 156 I CB 1.329 39.105 38.000 -0.374 0.000 1.355 156 I HN 0.599 nan 8.210 nan 0.000 0.476 157 M N 4.270 123.829 119.600 -0.067 0.000 2.393 157 M HA 0.526 5.006 4.480 -0.000 0.000 0.316 157 M C -0.467 175.864 176.300 0.051 0.000 1.087 157 M CA -0.198 55.102 55.300 -0.001 0.000 0.937 157 M CB 1.996 34.574 32.600 -0.037 0.000 1.668 157 M HN 0.906 nan 8.290 nan 0.000 0.438 158 T N 1.349 115.951 114.554 0.080 0.000 2.831 158 T HA 0.844 5.194 4.350 -0.000 0.000 0.287 158 T C -1.163 173.579 174.700 0.070 0.000 1.070 158 T CA -0.770 61.380 62.100 0.082 0.000 1.010 158 T CB 1.896 70.839 68.868 0.125 0.000 1.264 158 T HN 0.679 nan 8.240 nan 0.000 0.532 159 I N -0.344 120.263 120.570 0.062 0.000 2.827 159 I HA 0.648 4.818 4.170 -0.000 0.000 0.298 159 I C 0.176 176.319 176.117 0.044 0.000 1.235 159 I CA 0.225 61.558 61.300 0.055 0.000 1.021 159 I CB 1.286 39.329 38.000 0.072 0.000 1.259 159 I HN 1.415 nan 8.210 nan 0.000 0.427 160 C N 4.480 123.797 119.300 0.029 0.000 0.168 160 C HA -0.159 4.301 4.460 -0.000 0.000 0.017 160 C C -0.434 174.578 174.990 0.037 0.000 0.171 160 C CA 0.591 59.622 59.018 0.020 0.000 0.499 160 C CB -1.589 26.165 27.740 0.023 0.000 3.212 160 C HN 1.313 nan 8.230 nan 0.000 1.118 161 N N 0.421 119.148 118.700 0.044 0.000 2.751 161 N HA 0.556 5.296 4.740 -0.000 0.000 0.234 161 N C -0.669 174.882 175.510 0.068 0.000 1.403 161 N CA 0.614 53.704 53.050 0.065 0.000 0.747 161 N CB 0.816 39.350 38.487 0.078 0.000 1.326 161 N HN 1.324 nan 8.380 nan 0.000 0.532 162 A N 1.260 124.111 122.820 0.051 0.000 3.168 162 A HA 0.663 4.982 4.320 -0.000 0.000 0.260 162 A C 0.822 178.439 177.584 0.056 0.000 1.598 162 A CA 0.067 52.130 52.037 0.044 0.000 1.285 162 A CB -0.617 18.392 19.000 0.015 0.000 1.149 162 A HN 0.576 nan 8.150 nan 0.000 0.630 163 G N -0.306 108.554 108.800 0.101 0.000 3.039 163 G HA2 0.391 4.351 3.960 -0.000 0.000 0.159 163 G HA3 0.391 4.351 3.960 -0.000 0.000 0.159 163 G C 1.229 176.230 174.900 0.168 0.000 1.284 163 G CA 0.503 45.697 45.100 0.157 0.000 0.996 163 G HN 0.707 nan 8.290 nan 0.000 0.592 164 S N -0.429 115.384 115.700 0.189 0.000 2.428 164 S HA -0.094 4.376 4.470 -0.000 0.000 0.230 164 S C 2.206 176.882 174.600 0.126 0.000 1.014 164 S CA 1.363 59.629 58.200 0.111 0.000 0.957 164 S CB -0.471 62.715 63.200 -0.023 0.000 0.784 164 S HN 0.656 nan 8.310 nan 0.000 0.499 165 I N -1.737 118.932 120.570 0.164 0.000 3.728 165 I HA 0.484 4.654 4.170 -0.000 0.000 0.307 165 I C 2.082 178.281 176.117 0.136 0.000 1.276 165 I CA 0.425 61.826 61.300 0.168 0.000 1.285 165 I CB -0.200 37.932 38.000 0.221 0.000 1.038 165 I HN 0.262 nan 8.210 nan 0.000 0.445 166 A N 1.342 124.237 122.820 0.125 0.000 2.044 166 A HA 0.191 4.511 4.320 -0.000 0.000 0.213 166 A C 1.453 179.095 177.584 0.097 0.000 1.169 166 A CA 1.152 53.249 52.037 0.100 0.000 0.724 166 A CB -0.471 18.583 19.000 0.089 0.000 0.840 166 A HN 0.570 nan 8.150 nan 0.000 0.463 167 T N -3.923 110.696 114.554 0.108 0.000 2.841 167 T HA 0.434 4.784 4.350 -0.000 0.000 0.276 167 T C 1.230 176.007 174.700 0.129 0.000 1.003 167 T CA 0.285 62.449 62.100 0.106 0.000 0.995 167 T CB 1.112 70.043 68.868 0.104 0.000 1.260 167 T HN 0.361 nan 8.240 nan 0.000 0.581 168 S N -0.176 115.605 115.700 0.135 0.000 2.382 168 S HA 0.022 4.492 4.470 -0.000 0.000 0.228 168 S C 0.824 175.517 174.600 0.155 0.000 1.027 168 S CA 0.889 59.182 58.200 0.154 0.000 0.991 168 S CB -0.591 62.700 63.200 0.152 0.000 0.823 168 S HN 1.084 nan 8.310 nan 0.000 0.469 169 R N -2.344 118.268 120.500 0.186 0.000 3.231 169 R HA 0.320 4.659 4.340 -0.000 0.000 0.279 169 R C -1.039 175.460 176.300 0.332 0.000 0.990 169 R CA -0.141 56.051 56.100 0.153 0.000 0.879 169 R CB -0.809 29.547 30.300 0.093 0.000 1.289 169 R HN 0.083 nan 8.270 nan 0.000 0.529 170 Y N 0.271 120.550 120.300 -0.034 0.000 2.738 170 Y HA -0.216 4.334 4.550 -0.000 0.000 0.480 170 Y C 1.251 177.237 175.900 0.144 0.000 1.246 170 Y CA 2.481 60.590 58.100 0.014 0.000 2.651 170 Y CB -2.031 36.439 38.460 0.017 0.000 0.998 170 Y HN 1.698 nan 8.280 nan 0.000 0.546 171 G N -0.879 108.073 108.800 0.253 0.000 2.548 171 G HA2 0.147 4.107 3.960 -0.000 0.000 0.208 171 G HA3 0.147 4.107 3.960 -0.000 0.000 0.208 171 G C 0.500 175.458 174.900 0.098 0.000 1.308 171 G CA 0.925 46.121 45.100 0.161 0.000 0.924 171 G HN 1.125 nan 8.290 nan 0.000 0.540 172 T N -3.766 110.808 114.554 0.035 0.000 3.232 172 T HA 0.613 4.963 4.350 -0.000 0.000 0.259 172 T C 2.433 177.094 174.700 -0.064 0.000 0.987 172 T CA 1.908 64.003 62.100 -0.008 0.000 1.096 172 T CB -0.161 68.698 68.868 -0.015 0.000 1.131 172 T HN 1.991 nan 8.240 nan 0.000 0.445 173 A N 1.077 123.841 122.820 -0.093 0.000 1.943 173 A HA 0.482 4.802 4.320 -0.000 0.000 0.213 173 A C 2.277 179.606 177.584 -0.425 0.000 1.181 173 A CA 0.527 52.454 52.037 -0.182 0.000 0.653 173 A CB -0.741 18.187 19.000 -0.119 0.000 0.833 173 A HN 0.460 nan 8.150 nan 0.000 0.451 174 L N -0.724 120.310 121.223 -0.316 0.000 2.240 174 L HA -0.060 4.280 4.340 -0.000 0.000 0.211 174 L C 2.993 179.639 176.870 -0.373 0.000 1.106 174 L CA 0.634 55.191 54.840 -0.472 0.000 0.793 174 L CB -0.648 41.314 42.059 -0.161 0.000 0.927 174 L HN 0.439 nan 8.230 nan 0.000 0.446 175 A N 1.584 124.354 122.820 -0.083 0.000 1.881 175 A HA -0.212 4.108 4.320 -0.000 0.000 0.219 175 A C -0.148 177.465 177.584 0.049 0.000 1.215 175 A CA 2.199 54.308 52.037 0.120 0.000 0.648 175 A CB -2.053 17.013 19.000 0.109 0.000 0.832 175 A HN 0.283 nan 8.150 nan 0.000 0.455 176 P HA -0.135 nan 4.420 nan 0.000 0.224 176 P C 0.901 178.368 177.300 0.278 0.000 1.142 176 P CA 1.079 64.215 63.100 0.060 0.000 0.778 176 P CB -0.191 31.570 31.700 0.102 0.000 0.764 177 F N -3.981 115.988 119.950 0.031 0.000 2.446 177 F HA -0.033 4.494 4.527 -0.000 0.000 0.292 177 F C 1.998 177.762 175.800 -0.060 0.000 1.096 177 F CA 0.028 57.990 58.000 -0.063 0.000 1.438 177 F CB -0.514 38.359 39.000 -0.210 0.000 1.107 177 F HN -0.142 nan 8.300 nan 0.000 0.546 178 Y N 0.223 120.653 120.300 0.216 0.000 2.200 178 Y HA -0.203 4.347 4.550 -0.000 0.000 0.290 178 Y C 2.247 178.214 175.900 0.112 0.000 1.137 178 Y CA 0.757 58.926 58.100 0.115 0.000 1.163 178 Y CB -0.784 37.709 38.460 0.054 0.000 0.988 178 Y HN -0.012 nan 8.280 nan 0.000 0.518 179 L N -0.175 121.221 121.223 0.288 0.000 2.093 179 L HA -0.063 4.277 4.340 -0.000 0.000 0.208 179 L C 2.294 179.262 176.870 0.163 0.000 1.085 179 L CA 1.838 56.798 54.840 0.201 0.000 0.755 179 L CB -1.121 41.039 42.059 0.169 0.000 0.904 179 L HN 0.134 nan 8.230 nan 0.000 0.435 180 A N -0.836 122.097 122.820 0.190 0.000 1.929 180 A HA -0.206 4.114 4.320 -0.000 0.000 0.216 180 A C 2.305 179.958 177.584 0.114 0.000 1.176 180 A CA 1.586 53.719 52.037 0.159 0.000 0.628 180 A CB -0.474 18.648 19.000 0.204 0.000 0.816 180 A HN 0.377 nan 8.150 nan 0.000 0.444 181 K N -0.188 120.285 120.400 0.122 0.000 2.097 181 K HA -0.185 4.135 4.320 -0.000 0.000 0.206 181 K C 2.070 178.716 176.600 0.078 0.000 1.049 181 K CA 1.924 58.263 56.287 0.087 0.000 0.933 181 K CB -0.338 32.227 32.500 0.108 0.000 0.717 181 K HN 0.379 nan 8.250 nan 0.000 0.442 182 Q N 0.717 120.575 119.800 0.096 0.000 1.993 182 Q HA -0.034 4.306 4.340 -0.000 0.000 0.202 182 Q C 1.378 177.413 176.000 0.059 0.000 0.984 182 Q CA 1.999 57.847 55.803 0.076 0.000 0.837 182 Q CB -0.004 28.787 28.738 0.089 0.000 0.902 182 Q HN 0.265 nan 8.270 nan 0.000 0.423 183 K N 0.828 121.267 120.400 0.064 0.000 2.525 183 K HA -0.043 4.277 4.320 -0.000 0.000 0.192 183 K C -0.512 176.115 176.600 0.044 0.000 1.029 183 K CA 0.513 56.831 56.287 0.051 0.000 1.029 183 K CB 0.042 32.574 32.500 0.054 0.000 0.814 183 K HN 0.224 nan 8.250 nan 0.000 0.503 184 D N 1.541 121.968 120.400 0.046 0.000 3.617 184 D HA -0.160 4.480 4.640 -0.000 0.000 0.226 184 D C -1.264 175.055 176.300 0.032 0.000 1.125 184 D CA 0.630 54.649 54.000 0.033 0.000 1.083 184 D CB -0.456 40.357 40.800 0.022 0.000 0.833 184 D HN 0.084 nan 8.370 nan 0.000 0.399 185 L N 0.416 121.661 121.223 0.037 0.000 2.476 185 L HA 0.712 5.052 4.340 -0.000 0.000 0.269 185 L C 1.239 178.122 176.870 0.023 0.000 0.965 185 L CA -0.322 54.541 54.840 0.038 0.000 0.845 185 L CB 0.599 42.694 42.059 0.062 0.000 1.259 185 L HN 0.274 nan 8.230 nan 0.000 0.403 186 G N 2.859 111.664 108.800 0.009 0.000 3.326 186 G HA2 -0.037 3.923 3.960 -0.000 0.000 0.198 186 G HA3 -0.037 3.923 3.960 -0.000 0.000 0.198 186 G C 0.426 175.315 174.900 -0.018 0.000 1.135 186 G CA 0.026 45.120 45.100 -0.011 0.000 1.356 186 G HN 0.477 nan 8.290 nan 0.000 0.534 187 L N 0.358 121.561 121.223 -0.033 0.000 2.462 187 L HA 0.199 4.539 4.340 -0.000 0.000 0.272 187 L C 0.569 177.386 176.870 -0.088 0.000 1.166 187 L CA 0.028 54.814 54.840 -0.090 0.000 0.880 187 L CB 0.578 42.548 42.059 -0.149 0.000 1.142 187 L HN 0.397 nan 8.230 nan 0.000 0.473 188 H N 5.241 124.194 119.070 -0.195 0.000 2.685 188 H HA 0.454 5.010 4.556 -0.000 0.000 0.307 188 H C -0.403 174.816 175.328 -0.182 0.000 1.017 188 H CA -0.876 55.078 56.048 -0.157 0.000 1.237 188 H CB 1.014 30.760 29.762 -0.027 0.000 1.409 188 H HN 0.650 nan 8.280 nan 0.000 0.488 189 I N 2.557 122.983 120.570 -0.240 0.000 2.428 189 I HA 0.316 4.486 4.170 -0.000 0.000 0.296 189 I C -1.582 174.392 176.117 -0.238 0.000 0.985 189 I CA -0.782 60.315 61.300 -0.338 0.000 1.260 189 I CB 1.252 38.869 38.000 -0.638 0.000 1.389 189 I HN 0.462 nan 8.210 nan 0.000 0.484 190 Y N 4.980 125.095 120.300 -0.307 0.000 2.356 190 Y HA 0.642 5.192 4.550 -0.000 0.000 0.334 190 Y C 0.333 176.158 175.900 -0.124 0.000 0.958 190 Y CA -0.659 57.298 58.100 -0.240 0.000 1.196 190 Y CB 1.770 40.075 38.460 -0.257 0.000 1.137 190 Y HN 0.739 nan 8.280 nan 0.000 0.485 191 A N 3.147 125.955 122.820 -0.020 0.000 2.276 191 A HA 0.595 4.915 4.320 -0.000 0.000 0.316 191 A C -0.590 177.004 177.584 0.015 0.000 1.229 191 A CA -0.577 51.469 52.037 0.014 0.000 0.851 191 A CB -0.085 18.919 19.000 0.007 0.000 1.165 191 A HN 0.844 nan 8.150 nan 0.000 0.513 192 C N 2.407 121.726 119.300 0.031 0.000 2.452 192 C HA 0.295 4.755 4.460 -0.000 0.000 0.379 192 C C 1.876 176.875 174.990 0.014 0.000 1.275 192 C CA -0.207 58.825 59.018 0.023 0.000 2.056 192 C CB 0.089 27.846 27.740 0.029 0.000 2.506 192 C HN 1.048 nan 8.230 nan 0.000 0.560 193 E N 0.945 121.149 120.200 0.006 0.000 2.219 193 E HA -0.156 4.194 4.350 -0.000 0.000 0.198 193 E C 0.202 176.799 176.600 -0.005 0.000 0.998 193 E CA 1.212 57.612 56.400 0.000 0.000 0.818 193 E CB -0.431 29.266 29.700 -0.005 0.000 0.741 193 E HN 0.756 nan 8.360 nan 0.000 0.477 194 T N 1.492 116.042 114.554 -0.007 0.000 2.553 194 T HA -0.176 4.173 4.350 -0.000 0.000 0.502 194 T C -0.270 174.408 174.700 -0.038 0.000 0.809 194 T CA 0.530 62.618 62.100 -0.021 0.000 2.657 194 T CB -0.705 68.153 68.868 -0.017 0.000 1.692 194 T HN 0.300 nan 8.240 nan 0.000 0.515 195 R N 3.086 123.561 120.500 -0.042 0.000 2.549 195 R HA 0.358 4.698 4.340 -0.000 0.000 0.259 195 R C -1.051 175.203 176.300 -0.077 0.000 1.095 195 R CA -1.881 54.189 56.100 -0.051 0.000 1.148 195 R CB 0.519 30.796 30.300 -0.040 0.000 1.181 195 R HN 0.275 nan 8.270 nan 0.000 0.571 196 P HA -0.027 nan 4.420 nan 0.000 0.219 196 P C 1.177 178.440 177.300 -0.063 0.000 1.154 196 P CA 0.862 63.921 63.100 -0.068 0.000 0.826 196 P CB 0.245 31.902 31.700 -0.072 0.000 0.795 197 V N 0.716 120.584 119.914 -0.077 0.000 2.913 197 V HA -0.095 4.025 4.120 -0.000 0.000 0.260 197 V C 1.552 177.611 176.094 -0.057 0.000 1.098 197 V CA 0.758 63.017 62.300 -0.068 0.000 1.121 197 V CB -1.275 30.500 31.823 -0.081 0.000 0.714 197 V HN 0.076 nan 8.190 nan 0.000 0.487 198 L N 0.397 121.589 121.223 -0.052 0.000 3.608 198 L HA -0.260 4.080 4.340 -0.000 0.000 0.422 198 L C 1.729 178.582 176.870 -0.029 0.000 1.260 198 L CA 0.366 55.184 54.840 -0.037 0.000 0.889 198 L CB -1.525 40.513 42.059 -0.034 0.000 1.821 198 L HN 0.480 nan 8.230 nan 0.000 0.884 199 Q N -0.272 119.511 119.800 -0.029 0.000 2.437 199 Q HA -0.070 4.270 4.340 -0.000 0.000 0.210 199 Q C 1.798 177.808 176.000 0.018 0.000 0.972 199 Q CA 1.421 57.219 55.803 -0.009 0.000 0.903 199 Q CB -0.138 28.596 28.738 -0.006 0.000 0.967 199 Q HN 0.675 nan 8.270 nan 0.000 0.486 200 G N 2.088 110.896 108.800 0.013 0.000 2.425 200 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.213 200 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.213 200 G C 1.662 176.583 174.900 0.036 0.000 1.201 200 G CA 0.987 46.104 45.100 0.028 0.000 0.799 200 G HN 0.533 nan 8.290 nan 0.000 0.534 201 S N 0.130 115.842 115.700 0.019 0.000 2.461 201 S HA 0.090 4.560 4.470 -0.000 0.000 0.228 201 S C 2.184 176.805 174.600 0.035 0.000 1.005 201 S CA 0.652 58.865 58.200 0.022 0.000 0.942 201 S CB -0.083 63.120 63.200 0.005 0.000 0.776 201 S HN 0.388 nan 8.310 nan 0.000 0.514 202 R N 0.334 120.844 120.500 0.017 0.000 2.105 202 R HA 0.363 4.703 4.340 -0.000 0.000 0.214 202 R C 2.073 178.383 176.300 0.018 0.000 1.091 202 R CA 0.883 56.976 56.100 -0.012 0.000 1.007 202 R CB -0.259 30.003 30.300 -0.063 0.000 0.912 202 R HN 0.383 nan 8.270 nan 0.000 0.450 203 L N -0.814 120.448 121.223 0.065 0.000 2.262 203 L HA 0.107 4.447 4.340 -0.000 0.000 0.197 203 L C 2.185 179.228 176.870 0.287 0.000 1.073 203 L CA 0.743 55.680 54.840 0.163 0.000 0.800 203 L CB -0.596 41.523 42.059 0.101 0.000 0.987 203 L HN 0.057 nan 8.230 nan 0.000 0.470 204 T N 0.676 115.334 114.554 0.173 0.000 2.614 204 T HA -0.171 4.179 4.350 -0.000 0.000 0.263 204 T C 2.020 176.805 174.700 0.142 0.000 1.055 204 T CA 1.656 63.845 62.100 0.148 0.000 1.162 204 T CB -0.318 68.607 68.868 0.095 0.000 0.863 204 T HN 0.376 nan 8.240 nan 0.000 0.414 205 A N 0.334 123.223 122.820 0.116 0.000 1.997 205 A HA -0.192 4.128 4.320 -0.000 0.000 0.221 205 A C 2.057 179.727 177.584 0.143 0.000 1.172 205 A CA 2.120 54.212 52.037 0.091 0.000 0.645 205 A CB -1.163 17.878 19.000 0.069 0.000 0.813 205 A HN 0.794 nan 8.150 nan 0.000 0.454 206 W N 1.080 122.384 121.300 0.006 0.000 2.443 206 W HA -0.108 4.552 4.660 -0.000 0.000 0.296 206 W C 2.172 178.712 176.519 0.034 0.000 1.202 206 W CA 1.588 58.941 57.345 0.013 0.000 1.312 206 W CB -0.135 29.329 29.460 0.007 0.000 1.120 206 W HN 0.567 nan 8.180 nan 0.000 0.536 207 E N -0.044 120.118 120.200 -0.063 0.000 2.051 207 E HA -0.202 4.148 4.350 -0.000 0.000 0.189 207 E C 1.966 178.483 176.600 -0.138 0.000 0.979 207 E CA 1.073 57.263 56.400 -0.349 0.000 0.803 207 E CB -0.968 28.698 29.700 -0.056 0.000 0.761 207 E HN 0.155 nan 8.360 nan 0.000 0.451 208 L N 0.900 122.101 121.223 -0.038 0.000 2.189 208 L HA -0.105 4.235 4.340 -0.000 0.000 0.214 208 L C 2.417 179.247 176.870 -0.066 0.000 1.097 208 L CA 1.519 56.324 54.840 -0.060 0.000 0.764 208 L CB -0.824 41.203 42.059 -0.054 0.000 0.900 208 L HN 0.386 nan 8.230 nan 0.000 0.436 209 M N -1.878 117.669 119.600 -0.087 0.000 2.193 209 M HA -0.139 4.341 4.480 -0.000 0.000 0.265 209 M C 2.147 178.378 176.300 -0.115 0.000 1.071 209 M CA 1.062 56.311 55.300 -0.086 0.000 1.140 209 M CB -0.468 32.094 32.600 -0.062 0.000 1.369 209 M HN 0.281 nan 8.290 nan 0.000 0.423 210 Q N 0.022 119.695 119.800 -0.212 0.000 2.045 210 Q HA -0.133 4.207 4.340 -0.000 0.000 0.206 210 Q C 1.877 177.812 176.000 -0.108 0.000 0.991 210 Q CA 1.940 57.608 55.803 -0.225 0.000 0.851 210 Q CB -0.933 27.558 28.738 -0.412 0.000 0.911 210 Q HN 0.605 nan 8.270 nan 0.000 0.418 211 G N -0.197 108.580 108.800 -0.038 0.000 3.155 211 G HA2 0.200 4.160 3.960 -0.000 0.000 0.213 211 G HA3 0.200 4.160 3.960 -0.000 0.000 0.213 211 G C 0.829 175.748 174.900 0.032 0.000 1.196 211 G CA 0.326 45.462 45.100 0.060 0.000 0.846 211 G HN 0.502 nan 8.290 nan 0.000 0.516 212 G N 0.249 109.038 108.800 -0.018 0.000 2.321 212 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.287 212 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.287 212 G C 0.359 175.241 174.900 -0.030 0.000 1.018 212 G CA 0.142 45.226 45.100 -0.026 0.000 0.855 212 G HN 0.369 nan 8.290 nan 0.000 0.507 213 I N 0.259 120.806 120.570 -0.038 0.000 2.441 213 I HA 0.179 4.349 4.170 -0.000 0.000 0.287 213 I C 0.474 176.542 176.117 -0.081 0.000 1.049 213 I CA -1.054 60.207 61.300 -0.065 0.000 1.381 213 I CB 0.902 38.842 38.000 -0.100 0.000 1.409 213 I HN -0.021 nan 8.210 nan 0.000 0.523 214 D N 5.729 126.074 120.400 -0.092 0.000 2.356 214 D HA 0.232 4.872 4.640 -0.000 0.000 0.272 214 D C -0.486 175.810 176.300 -0.006 0.000 1.337 214 D CA 0.514 54.463 54.000 -0.084 0.000 0.970 214 D CB 0.416 41.135 40.800 -0.134 0.000 1.092 214 D HN 0.164 nan 8.370 nan 0.000 0.516 215 V N 2.637 122.533 119.914 -0.030 0.000 2.823 215 V HA 0.594 4.714 4.120 -0.000 0.000 0.312 215 V C 0.228 176.245 176.094 -0.129 0.000 1.072 215 V CA -0.737 61.513 62.300 -0.084 0.000 0.937 215 V CB 2.504 34.274 31.823 -0.089 0.000 1.013 215 V HN 0.408 nan 8.190 nan 0.000 0.430 216 T N 4.336 118.682 114.554 -0.348 0.000 2.928 216 T HA 0.490 4.840 4.350 -0.000 0.000 0.296 216 T C -0.752 173.732 174.700 -0.359 0.000 1.000 216 T CA -0.328 61.515 62.100 -0.429 0.000 0.989 216 T CB 1.354 69.718 68.868 -0.840 0.000 1.005 216 T HN 0.431 nan 8.240 nan 0.000 0.442 217 L N 5.080 126.191 121.223 -0.186 0.000 2.350 217 L HA 0.715 5.054 4.340 -0.000 0.000 0.275 217 L C -0.479 176.351 176.870 -0.068 0.000 1.099 217 L CA -0.666 54.115 54.840 -0.100 0.000 0.808 217 L CB 0.662 42.690 42.059 -0.052 0.000 1.149 217 L HN 0.682 nan 8.230 nan 0.000 0.442 218 I N -0.236 120.320 120.570 -0.024 0.000 2.894 218 I HA 0.475 4.645 4.170 -0.000 0.000 0.302 218 I C -0.007 176.115 176.117 0.008 0.000 1.188 218 I CA -0.701 60.602 61.300 0.004 0.000 1.014 218 I CB 2.212 40.237 38.000 0.042 0.000 1.242 218 I HN 0.522 nan 8.210 nan 0.000 0.430 219 T N -0.953 113.608 114.554 0.010 0.000 2.868 219 T HA 0.184 4.534 4.350 -0.000 0.000 0.292 219 T C 0.614 175.322 174.700 0.013 0.000 1.028 219 T CA -0.312 61.793 62.100 0.009 0.000 1.059 219 T CB 0.872 69.745 68.868 0.008 0.000 0.991 219 T HN 0.660 nan 8.240 nan 0.000 0.531 220 D N 1.303 121.708 120.400 0.008 0.000 2.228 220 D HA -0.104 4.535 4.640 -0.000 0.000 0.203 220 D C 1.779 178.086 176.300 0.013 0.000 0.988 220 D CA 1.454 55.460 54.000 0.009 0.000 0.864 220 D CB -0.381 40.420 40.800 0.001 0.000 0.928 220 D HN 0.706 nan 8.370 nan 0.000 0.469 221 S N -0.113 115.596 115.700 0.014 0.000 2.851 221 S HA 0.115 4.585 4.470 -0.000 0.000 0.227 221 S C 1.373 175.995 174.600 0.035 0.000 0.958 221 S CA 0.111 58.323 58.200 0.020 0.000 0.990 221 S CB -0.215 62.996 63.200 0.017 0.000 0.790 221 S HN 0.288 nan 8.310 nan 0.000 0.509 222 M N -0.184 119.436 119.600 0.035 0.000 2.340 222 M HA 0.368 4.848 4.480 -0.000 0.000 0.345 222 M C 1.855 178.167 176.300 0.019 0.000 1.008 222 M CA 0.008 55.337 55.300 0.048 0.000 0.987 222 M CB 0.216 32.840 32.600 0.040 0.000 1.598 222 M HN 0.329 nan 8.290 nan 0.000 0.569 223 A N 1.481 124.307 122.820 0.010 0.000 1.849 223 A HA -0.137 4.183 4.320 -0.000 0.000 0.217 223 A C 2.353 179.899 177.584 -0.063 0.000 1.202 223 A CA 2.620 54.643 52.037 -0.023 0.000 0.629 223 A CB -1.009 17.994 19.000 0.005 0.000 0.834 223 A HN 0.491 nan 8.150 nan 0.000 0.447 224 A N -1.388 121.442 122.820 0.018 0.000 1.859 224 A HA -0.293 4.027 4.320 -0.000 0.000 0.217 224 A C 2.176 179.762 177.584 0.004 0.000 1.198 224 A CA 2.153 54.235 52.037 0.075 0.000 0.629 224 A CB -1.271 17.851 19.000 0.204 0.000 0.830 224 A HN 0.833 nan 8.150 nan 0.000 0.446 225 H N -1.131 117.912 119.070 -0.045 0.000 2.353 225 H HA -0.112 4.444 4.556 -0.000 0.000 0.300 225 H C 2.173 177.422 175.328 -0.132 0.000 1.090 225 H CA 1.600 57.616 56.048 -0.053 0.000 1.327 225 H CB 0.100 29.852 29.762 -0.017 0.000 1.383 225 H HN 0.465 nan 8.280 nan 0.000 0.508 226 T N 1.090 115.528 114.554 -0.194 0.000 2.759 226 T HA -0.185 4.165 4.350 -0.000 0.000 0.269 226 T C 2.159 176.618 174.700 -0.401 0.000 1.042 226 T CA 1.524 63.432 62.100 -0.321 0.000 1.140 226 T CB -0.190 68.537 68.868 -0.236 0.000 0.864 226 T HN 0.358 nan 8.240 nan 0.000 0.455 227 M N 0.580 119.903 119.600 -0.462 0.000 2.108 227 M HA -0.137 4.343 4.480 -0.000 0.000 0.261 227 M C 2.477 178.393 176.300 -0.640 0.000 1.066 227 M CA 1.682 56.575 55.300 -0.678 0.000 1.107 227 M CB -0.360 31.573 32.600 -1.112 0.000 1.356 227 M HN 0.127 nan 8.290 nan 0.000 0.406 228 K N 0.233 120.323 120.400 -0.517 0.000 2.005 228 K HA -0.163 4.157 4.320 -0.000 0.000 0.206 228 K C 1.935 178.479 176.600 -0.093 0.000 1.044 228 K CA 1.408 57.605 56.287 -0.151 0.000 0.942 228 K CB 0.036 32.620 32.500 0.141 0.000 0.727 228 K HN 0.013 nan 8.250 nan 0.000 0.439 229 E N 0.886 121.027 120.200 -0.098 0.000 2.051 229 E HA -0.132 4.218 4.350 -0.000 0.000 0.192 229 E C 1.636 178.148 176.600 -0.147 0.000 0.991 229 E CA 1.479 57.810 56.400 -0.114 0.000 0.799 229 E CB 0.164 29.707 29.700 -0.260 0.000 0.748 229 E HN 0.083 nan 8.360 nan 0.000 0.449 230 K N 0.176 120.435 120.400 -0.234 0.000 2.400 230 K HA 0.085 4.405 4.320 -0.000 0.000 0.194 230 K C -0.097 176.360 176.600 -0.238 0.000 1.033 230 K CA 0.099 56.240 56.287 -0.243 0.000 1.021 230 K CB 0.413 32.670 32.500 -0.405 0.000 0.808 230 K HN 0.079 nan 8.250 nan 0.000 0.505 231 Q N 0.706 120.371 119.800 -0.225 0.000 2.457 231 Q HA -0.181 4.159 4.340 -0.000 0.000 0.333 231 Q C -0.167 175.707 176.000 -0.211 0.000 1.448 231 Q CA 0.510 56.209 55.803 -0.173 0.000 0.891 231 Q CB -2.270 26.412 28.738 -0.093 0.000 1.142 231 Q HN 0.578 nan 8.270 nan 0.000 0.375 232 I N -2.602 117.789 120.570 -0.299 0.000 2.529 232 I HA 0.200 4.370 4.170 -0.000 0.000 0.284 232 I C 1.120 177.136 176.117 -0.169 0.000 1.082 232 I CA 0.133 61.251 61.300 -0.302 0.000 1.406 232 I CB 1.263 39.022 38.000 -0.403 0.000 1.405 232 I HN 0.042 nan 8.210 nan 0.000 0.548 233 S N 4.535 120.164 115.700 -0.118 0.000 2.425 233 S HA 0.377 4.847 4.470 -0.000 0.000 0.225 233 S C 0.685 175.294 174.600 0.015 0.000 1.024 233 S CA 0.594 58.776 58.200 -0.031 0.000 0.951 233 S CB -0.120 63.082 63.200 0.002 0.000 0.796 233 S HN 0.933 nan 8.310 nan 0.000 0.498 234 A N 0.281 123.088 122.820 -0.022 0.000 2.599 234 A HA 0.721 5.040 4.320 -0.000 0.000 0.290 234 A C -1.593 175.992 177.584 0.002 0.000 1.101 234 A CA -0.596 51.471 52.037 0.050 0.000 0.674 234 A CB 1.037 20.188 19.000 0.252 0.000 1.277 234 A HN 0.042 nan 8.150 nan 0.000 0.419 235 V N 0.784 120.718 119.914 0.034 0.000 2.656 235 V HA 0.723 4.843 4.120 -0.000 0.000 0.307 235 V C -0.690 175.366 176.094 -0.063 0.000 1.051 235 V CA -0.365 61.932 62.300 -0.005 0.000 0.893 235 V CB 1.685 33.562 31.823 0.091 0.000 0.999 235 V HN 0.829 nan 8.190 nan 0.000 0.426 236 I N 5.123 125.659 120.570 -0.056 0.000 2.610 236 I HA 0.722 4.892 4.170 -0.000 0.000 0.289 236 I C -0.828 175.226 176.117 -0.105 0.000 1.163 236 I CA -0.459 60.810 61.300 -0.052 0.000 1.044 236 I CB 1.873 39.971 38.000 0.163 0.000 1.251 236 I HN 0.605 nan 8.210 nan 0.000 0.424 237 V N 3.401 123.202 119.914 -0.189 0.000 3.105 237 V HA 1.030 5.150 4.120 -0.000 0.000 0.311 237 V C -0.384 175.670 176.094 -0.067 0.000 1.282 237 V CA -0.422 61.820 62.300 -0.097 0.000 1.065 237 V CB 1.579 33.360 31.823 -0.070 0.000 1.136 237 V HN 0.845 nan 8.190 nan 0.000 0.469 238 G N -0.223 108.563 108.800 -0.023 0.000 2.618 238 G HA2 0.778 4.738 3.960 -0.000 0.000 0.280 238 G HA3 0.778 4.738 3.960 -0.000 0.000 0.280 238 G C -0.188 174.705 174.900 -0.013 0.000 1.458 238 G CA -0.026 45.058 45.100 -0.026 0.000 1.224 238 G HN 1.529 nan 8.290 nan 0.000 0.576 239 A N 2.080 124.872 122.820 -0.048 0.000 2.582 239 A HA 0.344 4.664 4.320 -0.000 0.000 0.248 239 A C 0.791 178.338 177.584 -0.060 0.000 1.127 239 A CA 1.285 53.281 52.037 -0.069 0.000 0.822 239 A CB 0.355 19.250 19.000 -0.174 0.000 1.069 239 A HN 0.663 nan 8.150 nan 0.000 0.522 240 D N -1.707 118.640 120.400 -0.088 0.000 2.399 240 D HA 0.248 4.888 4.640 -0.000 0.000 0.269 240 D C 0.349 176.536 176.300 -0.188 0.000 1.105 240 D CA 0.236 54.166 54.000 -0.116 0.000 0.844 240 D CB 0.454 41.168 40.800 -0.143 0.000 1.372 240 D HN 0.487 nan 8.370 nan 0.000 0.517 241 R N 0.682 121.060 120.500 -0.203 0.000 2.808 241 R HA 0.364 4.704 4.340 -0.000 0.000 0.254 241 R C -2.137 174.022 176.300 -0.236 0.000 1.145 241 R CA -0.489 55.482 56.100 -0.215 0.000 1.066 241 R CB 0.686 30.871 30.300 -0.192 0.000 1.268 241 R HN -0.107 nan 8.270 nan 0.000 0.447 242 I N 3.157 123.534 120.570 -0.321 0.000 2.441 242 I HA 0.530 4.699 4.170 -0.000 0.000 0.295 242 I C 0.357 176.390 176.117 -0.141 0.000 0.994 242 I CA -0.445 60.658 61.300 -0.328 0.000 1.144 242 I CB 1.993 39.544 38.000 -0.748 0.000 1.314 242 I HN 0.685 nan 8.210 nan 0.000 0.445 243 A N 4.105 126.886 122.820 -0.065 0.000 2.302 243 A HA 0.387 4.707 4.320 -0.000 0.000 0.285 243 A C 1.007 178.625 177.584 0.057 0.000 1.105 243 A CA -0.546 51.487 52.037 -0.006 0.000 0.816 243 A CB 0.470 19.464 19.000 -0.010 0.000 1.067 243 A HN 0.794 nan 8.150 nan 0.000 0.489 244 K N 0.525 120.951 120.400 0.044 0.000 2.588 244 K HA -0.175 4.145 4.320 -0.000 0.000 0.196 244 K C 0.639 177.275 176.600 0.060 0.000 1.044 244 K CA 2.228 58.548 56.287 0.054 0.000 0.934 244 K CB -0.717 31.793 32.500 0.016 0.000 0.773 244 K HN 0.844 nan 8.250 nan 0.000 0.489 245 N N -3.161 115.570 118.700 0.053 0.000 2.143 245 N HA 0.150 4.890 4.740 -0.000 0.000 0.229 245 N C 0.800 176.272 175.510 -0.064 0.000 1.294 245 N CA -0.018 53.028 53.050 -0.006 0.000 0.883 245 N CB 1.070 39.556 38.487 -0.002 0.000 1.148 245 N HN 0.136 nan 8.380 nan 0.000 0.511 246 G N 0.850 109.668 108.800 0.030 0.000 2.307 246 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.210 246 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.210 246 G C -0.689 174.199 174.900 -0.020 0.000 1.005 246 G CA -0.155 44.911 45.100 -0.057 0.000 0.634 246 G HN 0.357 nan 8.290 nan 0.000 0.496 247 D N 2.980 123.417 120.400 0.062 0.000 2.455 247 D HA 0.400 5.040 4.640 -0.000 0.000 0.265 247 D C 0.919 177.190 176.300 -0.048 0.000 1.284 247 D CA 1.299 55.310 54.000 0.018 0.000 0.944 247 D CB 0.609 41.424 40.800 0.024 0.000 1.121 247 D HN 0.486 nan 8.370 nan 0.000 0.525 248 T N -0.312 114.207 114.554 -0.059 0.000 2.867 248 T HA 0.681 5.031 4.350 -0.000 0.000 0.282 248 T C 0.045 174.711 174.700 -0.057 0.000 1.000 248 T CA -1.105 60.947 62.100 -0.081 0.000 1.042 248 T CB 1.994 70.831 68.868 -0.052 0.000 0.973 248 T HN 0.262 nan 8.240 nan 0.000 0.465 249 A N 2.983 125.757 122.820 -0.076 0.000 2.267 249 A HA 0.624 4.944 4.320 -0.000 0.000 0.315 249 A C -0.121 177.469 177.584 0.009 0.000 1.297 249 A CA -0.814 51.194 52.037 -0.050 0.000 0.865 249 A CB 0.107 19.036 19.000 -0.120 0.000 1.165 249 A HN 0.942 nan 8.150 nan 0.000 0.513 250 N N 1.536 120.307 118.700 0.119 0.000 2.405 250 N HA 0.388 5.128 4.740 -0.000 0.000 0.285 250 N C -0.381 175.308 175.510 0.298 0.000 1.262 250 N CA -0.849 52.320 53.050 0.197 0.000 0.773 250 N CB 1.391 39.963 38.487 0.142 0.000 1.490 250 N HN 0.533 nan 8.380 nan 0.000 0.486 251 K N 1.487 122.047 120.400 0.267 0.000 2.599 251 K HA -0.148 4.172 4.320 -0.000 0.000 0.275 251 K C -0.084 176.500 176.600 -0.026 0.000 0.983 251 K CA 0.079 56.359 56.287 -0.013 0.000 1.076 251 K CB 0.066 32.539 32.500 -0.046 0.000 0.822 251 K HN 0.417 nan 8.250 nan 0.000 0.485 252 I N 4.063 124.533 120.570 -0.166 0.000 2.752 252 I HA 0.183 4.353 4.170 -0.000 0.000 0.289 252 I C 1.201 177.297 176.117 -0.035 0.000 1.197 252 I CA 2.107 63.357 61.300 -0.084 0.000 1.432 252 I CB 0.189 38.090 38.000 -0.165 0.000 1.359 252 I HN 0.843 nan 8.210 nan 0.000 0.571 253 G N 3.711 112.524 108.800 0.022 0.000 2.428 253 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.199 253 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.199 253 G C 0.935 175.882 174.900 0.079 0.000 1.005 253 G CA 0.210 45.329 45.100 0.031 0.000 0.671 253 G HN 0.612 nan 8.290 nan 0.000 0.485 254 T N 0.530 115.160 114.554 0.126 0.000 2.788 254 T HA -0.090 4.260 4.350 -0.000 0.000 0.268 254 T C 1.799 176.596 174.700 0.161 0.000 1.044 254 T CA 1.753 63.976 62.100 0.205 0.000 1.139 254 T CB -0.241 68.779 68.868 0.253 0.000 0.867 254 T HN 0.465 nan 8.240 nan 0.000 0.454 255 Y N 2.253 122.542 120.300 -0.019 0.000 2.207 255 Y HA -0.021 4.529 4.550 -0.000 0.000 0.287 255 Y C 2.422 178.247 175.900 -0.125 0.000 1.156 255 Y CA 0.879 58.925 58.100 -0.090 0.000 1.182 255 Y CB -0.960 37.471 38.460 -0.049 0.000 0.979 255 Y HN 0.173 nan 8.280 nan 0.000 0.521 256 G N -0.151 108.563 108.800 -0.143 0.000 2.408 256 G HA2 -0.133 3.827 3.960 -0.000 0.000 0.215 256 G HA3 -0.133 3.827 3.960 -0.000 0.000 0.215 256 G C 1.736 176.547 174.900 -0.149 0.000 1.156 256 G CA 0.629 45.587 45.100 -0.237 0.000 0.793 256 G HN 0.429 nan 8.290 nan 0.000 0.535 257 L N 0.603 121.792 121.223 -0.057 0.000 2.191 257 L HA -0.051 4.289 4.340 -0.000 0.000 0.212 257 L C 3.271 180.058 176.870 -0.138 0.000 1.103 257 L CA 0.855 55.706 54.840 0.020 0.000 0.769 257 L CB -0.340 41.845 42.059 0.210 0.000 0.908 257 L HN 0.339 nan 8.230 nan 0.000 0.438 258 A N 0.527 123.064 122.820 -0.471 0.000 1.872 258 A HA -0.118 4.202 4.320 -0.000 0.000 0.214 258 A C 2.169 179.522 177.584 -0.385 0.000 1.187 258 A CA 1.074 52.586 52.037 -0.875 0.000 0.614 258 A CB -0.441 18.012 19.000 -0.910 0.000 0.826 258 A HN 0.272 nan 8.150 nan 0.000 0.442 259 I N -0.851 119.538 120.570 -0.302 0.000 2.179 259 I HA -0.241 3.929 4.170 -0.000 0.000 0.242 259 I C 2.413 178.453 176.117 -0.128 0.000 1.088 259 I CA 0.974 62.137 61.300 -0.228 0.000 1.357 259 I CB -0.326 37.480 38.000 -0.323 0.000 1.051 259 I HN 0.252 nan 8.210 nan 0.000 0.409 260 L N 0.832 122.008 121.223 -0.078 0.000 1.970 260 L HA -0.226 4.114 4.340 -0.000 0.000 0.212 260 L C 2.713 179.675 176.870 0.154 0.000 1.071 260 L CA 2.287 57.169 54.840 0.069 0.000 0.751 260 L CB -1.032 41.096 42.059 0.114 0.000 0.889 260 L HN 0.251 nan 8.230 nan 0.000 0.432 261 A N -0.429 122.448 122.820 0.095 0.000 1.870 261 A HA -0.390 3.930 4.320 -0.000 0.000 0.219 261 A C 2.265 179.904 177.584 0.093 0.000 1.224 261 A CA 2.527 54.637 52.037 0.123 0.000 0.650 261 A CB -1.258 17.811 19.000 0.115 0.000 0.836 261 A HN 0.642 nan 8.150 nan 0.000 0.454 262 N N 0.300 119.000 118.700 -0.000 0.000 2.037 262 N HA -0.243 4.497 4.740 -0.000 0.000 0.196 262 N C 1.918 177.416 175.510 -0.021 0.000 1.034 262 N CA 2.318 55.358 53.050 -0.017 0.000 0.861 262 N CB -0.436 38.017 38.487 -0.058 0.000 1.039 262 N HN 0.454 nan 8.380 nan 0.000 0.427 263 A N -0.262 122.523 122.820 -0.058 0.000 1.940 263 A HA -0.120 4.200 4.320 -0.000 0.000 0.219 263 A C 1.799 179.235 177.584 -0.246 0.000 1.176 263 A CA 1.140 53.074 52.037 -0.171 0.000 0.631 263 A CB -0.793 18.053 19.000 -0.256 0.000 0.814 263 A HN 0.388 nan 8.150 nan 0.000 0.446 264 F N -0.907 119.025 119.950 -0.031 0.000 2.765 264 F HA 0.174 4.701 4.527 -0.000 0.000 0.302 264 F C 0.541 176.331 175.800 -0.016 0.000 1.111 264 F CA 0.226 58.212 58.000 -0.023 0.000 1.359 264 F CB 0.022 39.007 39.000 -0.025 0.000 1.097 264 F HN 0.304 nan 8.300 nan 0.000 0.577 265 D N 1.834 122.303 120.400 0.115 0.000 2.927 265 D HA -0.223 4.417 4.640 -0.000 0.000 0.236 265 D C -0.517 175.834 176.300 0.085 0.000 1.163 265 D CA 0.684 54.729 54.000 0.074 0.000 0.801 265 D CB -0.955 39.873 40.800 0.046 0.000 0.975 265 D HN 0.473 nan 8.370 nan 0.000 0.413 266 I N -2.525 118.095 120.570 0.083 0.000 2.730 266 I HA 0.755 4.925 4.170 -0.000 0.000 0.298 266 I C -2.520 173.606 176.117 0.015 0.000 1.089 266 I CA -2.737 58.598 61.300 0.058 0.000 1.041 266 I CB 2.392 40.423 38.000 0.052 0.000 1.235 266 I HN -0.237 nan 8.210 nan 0.000 0.423 267 P HA 0.142 nan 4.420 nan 0.000 0.267 267 P C -1.277 175.788 177.300 -0.391 0.000 1.209 267 P CA 0.391 63.316 63.100 -0.293 0.000 0.763 267 P CB 0.108 31.590 31.700 -0.364 0.000 0.816 268 F N 4.927 124.566 119.950 -0.519 0.000 2.427 268 F HA 0.573 5.100 4.527 -0.000 0.000 0.346 268 F C -1.098 174.441 175.800 -0.435 0.000 1.120 268 F CA -0.570 57.236 58.000 -0.324 0.000 1.033 268 F CB 0.452 39.377 39.000 -0.126 0.000 1.126 268 F HN 0.129 nan 8.300 nan 0.000 0.462 269 F N 4.756 124.497 119.950 -0.349 0.000 2.532 269 F HA 0.663 5.190 4.527 -0.000 0.000 0.321 269 F C -0.762 174.847 175.800 -0.319 0.000 1.089 269 F CA -1.295 56.595 58.000 -0.183 0.000 0.926 269 F CB 1.852 40.845 39.000 -0.012 0.000 1.168 269 F HN 0.088 nan 8.300 nan 0.000 0.459 270 V N 1.962 121.919 119.914 0.071 0.000 2.495 270 V HA 0.814 4.933 4.120 -0.000 0.000 0.298 270 V C -0.439 175.663 176.094 0.013 0.000 1.031 270 V CA -0.981 61.310 62.300 -0.014 0.000 0.871 270 V CB 1.510 33.327 31.823 -0.010 0.000 0.988 270 V HN 0.887 nan 8.190 nan 0.000 0.432 271 A N 3.760 126.566 122.820 -0.024 0.000 2.293 271 A HA 0.914 5.234 4.320 -0.000 0.000 0.312 271 A C -0.129 177.432 177.584 -0.037 0.000 1.309 271 A CA -0.200 51.823 52.037 -0.024 0.000 0.839 271 A CB 0.821 19.797 19.000 -0.040 0.000 1.155 271 A HN 1.415 nan 8.150 nan 0.000 0.501 272 A N 4.513 127.318 122.820 -0.025 0.000 2.427 272 A HA 0.892 5.212 4.320 -0.000 0.000 0.298 272 A C -3.066 174.535 177.584 0.027 0.000 1.036 272 A CA -1.628 50.376 52.037 -0.055 0.000 0.701 272 A CB 1.393 20.282 19.000 -0.185 0.000 1.250 272 A HN 0.539 nan 8.150 nan 0.000 0.412 273 P HA 0.052 nan 4.420 nan 0.000 0.271 273 P C 0.750 178.129 177.300 0.132 0.000 1.233 273 P CA -0.276 62.831 63.100 0.012 0.000 0.789 273 P CB 0.743 32.395 31.700 -0.079 0.000 0.951 274 L N 2.408 123.717 121.223 0.143 0.000 2.081 274 L HA -0.236 4.104 4.340 -0.000 0.000 0.212 274 L C 2.757 179.830 176.870 0.339 0.000 1.080 274 L CA 2.680 57.698 54.840 0.297 0.000 0.754 274 L CB -1.653 40.404 42.059 -0.003 0.000 0.893 274 L HN 0.512 nan 8.230 nan 0.000 0.433 275 S N -2.725 112.890 115.700 -0.141 0.000 2.400 275 S HA -0.196 4.274 4.470 -0.000 0.000 0.232 275 S C 1.705 176.052 174.600 -0.422 0.000 1.025 275 S CA 1.564 59.344 58.200 -0.700 0.000 0.993 275 S CB -1.106 61.005 63.200 -1.814 0.000 0.808 275 S HN 0.481 nan 8.310 nan 0.000 0.478 276 T N 1.700 116.117 114.554 -0.228 0.000 3.228 276 T HA 0.231 4.581 4.350 -0.000 0.000 0.261 276 T C -0.098 174.456 174.700 -0.245 0.000 1.171 276 T CA 0.309 62.272 62.100 -0.230 0.000 1.056 276 T CB -0.693 68.034 68.868 -0.236 0.000 0.938 276 T HN 0.347 nan 8.240 nan 0.000 0.539 277 F N 1.446 121.315 119.950 -0.134 0.000 2.403 277 F HA 0.442 4.969 4.527 0.000 0.000 0.326 277 F C 0.663 176.331 175.800 -0.220 0.000 1.081 277 F CA -1.172 56.739 58.000 -0.149 0.000 1.041 277 F CB 1.037 39.950 39.000 -0.145 0.000 1.234 277 F HN -0.104 nan 8.300 nan 0.000 0.503 278 D N 1.104 121.503 120.400 -0.002 0.000 2.381 278 D HA 0.063 4.703 4.640 -0.000 0.000 0.245 278 D C 0.222 176.477 176.300 -0.076 0.000 1.297 278 D CA 0.035 53.996 54.000 -0.066 0.000 0.931 278 D CB 1.255 42.022 40.800 -0.056 0.000 1.334 278 D HN 0.499 nan 8.370 nan 0.000 0.535 279 T N 1.276 115.728 114.554 -0.170 0.000 2.962 279 T HA -0.075 4.275 4.350 -0.000 0.000 0.270 279 T C 1.401 176.056 174.700 -0.075 0.000 1.088 279 T CA 0.849 62.861 62.100 -0.148 0.000 1.127 279 T CB 0.083 68.791 68.868 -0.266 0.000 0.883 279 T HN 0.211 nan 8.240 nan 0.000 0.493 280 K N 1.721 122.082 120.400 -0.065 0.000 2.630 280 K HA 0.106 4.426 4.320 -0.000 0.000 0.204 280 K C -0.018 176.569 176.600 -0.022 0.000 1.024 280 K CA -0.088 56.178 56.287 -0.035 0.000 1.157 280 K CB -0.215 32.269 32.500 -0.026 0.000 0.899 280 K HN 0.321 nan 8.250 nan 0.000 0.501 281 V N -3.250 116.651 119.914 -0.022 0.000 3.007 281 V HA 0.353 4.473 4.120 -0.000 0.000 0.311 281 V C 0.135 176.227 176.094 -0.004 0.000 1.120 281 V CA -0.958 61.334 62.300 -0.013 0.000 0.980 281 V CB 2.035 33.846 31.823 -0.020 0.000 1.033 281 V HN -0.061 nan 8.190 nan 0.000 0.429 282 K N 0.924 121.325 120.400 0.002 0.000 2.379 282 K HA 0.378 4.698 4.320 -0.000 0.000 0.194 282 K C 0.107 176.720 176.600 0.022 0.000 1.031 282 K CA 1.097 57.392 56.287 0.013 0.000 1.037 282 K CB 0.189 32.698 32.500 0.014 0.000 0.824 282 K HN 1.048 nan 8.250 nan 0.000 0.516 283 C N -5.432 113.875 119.300 0.012 0.000 3.037 283 C HA 0.368 4.828 4.460 -0.000 0.000 0.335 283 C C 1.568 176.552 174.990 -0.010 0.000 1.333 283 C CA -0.833 58.195 59.018 0.016 0.000 1.211 283 C CB 0.557 28.311 27.740 0.023 0.000 1.377 283 C HN 0.234 nan 8.230 nan 0.000 0.451 284 G N 0.410 109.197 108.800 -0.023 0.000 2.394 284 G HA2 0.246 4.206 3.960 -0.000 0.000 0.215 284 G HA3 0.246 4.206 3.960 -0.000 0.000 0.215 284 G C 1.671 176.542 174.900 -0.049 0.000 1.165 284 G CA 1.306 46.377 45.100 -0.049 0.000 0.784 284 G HN 1.966 nan 8.290 nan 0.000 0.535 285 A N 0.633 123.426 122.820 -0.046 0.000 2.171 285 A HA -0.161 4.159 4.320 -0.000 0.000 0.223 285 A C 1.752 179.322 177.584 -0.022 0.000 1.166 285 A CA 2.208 54.223 52.037 -0.036 0.000 0.668 285 A CB -0.346 18.638 19.000 -0.027 0.000 0.807 285 A HN 0.330 nan 8.150 nan 0.000 0.475 286 D N -1.283 119.104 120.400 -0.022 0.000 2.363 286 D HA 0.264 4.904 4.640 -0.000 0.000 0.214 286 D C -0.074 176.210 176.300 -0.027 0.000 1.093 286 D CA -0.027 53.963 54.000 -0.018 0.000 0.837 286 D CB 0.114 40.907 40.800 -0.013 0.000 0.948 286 D HN 0.441 nan 8.370 nan 0.000 0.507 287 I N 1.789 122.336 120.570 -0.040 0.000 2.312 287 I HA 0.211 4.381 4.170 -0.000 0.000 0.291 287 I C -2.022 174.061 176.117 -0.057 0.000 1.031 287 I CA -2.147 59.117 61.300 -0.059 0.000 1.293 287 I CB 1.171 39.121 38.000 -0.084 0.000 1.403 287 I HN -0.297 nan 8.210 nan 0.000 0.484 288 P HA -0.005 nan 4.420 nan 0.000 0.250 288 P C -0.436 176.832 177.300 -0.052 0.000 1.161 288 P CA 0.535 63.611 63.100 -0.040 0.000 0.863 288 P CB -0.145 31.529 31.700 -0.042 0.000 0.827 289 I N 2.967 123.538 120.570 0.003 0.000 2.291 289 I HA 0.106 4.276 4.170 -0.000 0.000 0.292 289 I C 1.229 177.413 176.117 0.112 0.000 1.064 289 I CA -0.524 60.810 61.300 0.057 0.000 1.269 289 I CB 0.256 38.312 38.000 0.092 0.000 1.418 289 I HN 0.375 nan 8.210 nan 0.000 0.485 290 E N 6.674 126.965 120.200 0.152 0.000 2.467 290 E HA -0.011 4.339 4.350 -0.000 0.000 0.264 290 E C -0.506 176.191 176.600 0.162 0.000 1.020 290 E CA 0.392 56.897 56.400 0.175 0.000 0.945 290 E CB 0.763 30.629 29.700 0.277 0.000 0.942 290 E HN 0.543 nan 8.360 nan 0.000 0.449 291 E N 2.931 123.195 120.200 0.106 0.000 2.244 291 E HA 0.252 4.602 4.350 -0.000 0.000 0.260 291 E C -0.961 175.672 176.600 0.055 0.000 0.884 291 E CA -0.560 55.884 56.400 0.074 0.000 0.777 291 E CB 1.278 31.044 29.700 0.110 0.000 1.197 291 E HN 0.420 nan 8.360 nan 0.000 0.416 292 R N 1.420 121.932 120.500 0.019 0.000 2.607 292 R HA 0.197 4.537 4.340 -0.000 0.000 0.261 292 R C -0.399 175.910 176.300 0.014 0.000 1.051 292 R CA -0.979 55.128 56.100 0.011 0.000 1.110 292 R CB 0.499 30.787 30.300 -0.019 0.000 1.158 292 R HN 0.472 nan 8.270 nan 0.000 0.543 293 D N 1.291 121.699 120.400 0.013 0.000 2.662 293 D HA -0.052 4.588 4.640 -0.000 0.000 0.233 293 D C -1.636 174.672 176.300 0.013 0.000 1.129 293 D CA -0.838 53.172 54.000 0.017 0.000 0.851 293 D CB 0.813 41.621 40.800 0.013 0.000 1.152 293 D HN 0.133 nan 8.370 nan 0.000 0.507 294 P HA -0.171 nan 4.420 nan 0.000 0.216 294 P C 0.724 178.033 177.300 0.015 0.000 1.153 294 P CA 0.973 64.090 63.100 0.028 0.000 0.858 294 P CB 0.119 31.843 31.700 0.039 0.000 0.789 295 E N -0.550 119.657 120.200 0.012 0.000 2.501 295 E HA -0.191 4.159 4.350 -0.000 0.000 0.203 295 E C 1.617 178.215 176.600 -0.004 0.000 1.072 295 E CA 0.680 57.083 56.400 0.005 0.000 0.885 295 E CB -0.373 29.330 29.700 0.005 0.000 0.813 295 E HN 0.501 nan 8.360 nan 0.000 0.556 296 E N -0.316 119.879 120.200 -0.008 0.000 2.170 296 E HA -0.059 4.290 4.350 -0.000 0.000 0.191 296 E C 1.566 178.151 176.600 -0.024 0.000 0.981 296 E CA 0.371 56.758 56.400 -0.021 0.000 0.830 296 E CB 0.488 30.169 29.700 -0.032 0.000 0.775 296 E HN 0.013 nan 8.360 nan 0.000 0.470 297 V N 0.842 120.746 119.914 -0.016 0.000 3.506 297 V HA 0.029 4.149 4.120 -0.000 0.000 0.263 297 V C 1.533 177.625 176.094 -0.004 0.000 1.203 297 V CA 0.675 62.967 62.300 -0.013 0.000 1.133 297 V CB -0.185 31.635 31.823 -0.004 0.000 0.802 297 V HN 0.139 nan 8.190 nan 0.000 0.459 298 R N 0.542 121.041 120.500 -0.001 0.000 2.388 298 R HA 0.266 4.606 4.340 -0.000 0.000 0.247 298 R C 0.591 176.890 176.300 -0.002 0.000 0.931 298 R CA 0.074 56.175 56.100 0.002 0.000 1.082 298 R CB 0.342 30.646 30.300 0.006 0.000 1.135 298 R HN 0.618 nan 8.270 nan 0.000 0.525 299 Q N 0.158 119.954 119.800 -0.007 0.000 2.874 299 Q HA 0.285 4.625 4.340 -0.000 0.000 0.303 299 Q C -1.779 174.212 176.000 -0.014 0.000 0.876 299 Q CA -0.653 55.145 55.803 -0.009 0.000 0.765 299 Q CB 1.347 30.080 28.738 -0.008 0.000 1.478 299 Q HN 0.093 nan 8.270 nan 0.000 0.434 300 I N 2.285 122.846 120.570 -0.015 0.000 2.503 300 I HA 0.220 4.390 4.170 -0.000 0.000 0.282 300 I C -0.578 175.527 176.117 -0.021 0.000 1.059 300 I CA -0.682 60.606 61.300 -0.019 0.000 1.081 300 I CB 1.945 39.935 38.000 -0.017 0.000 1.210 300 I HN 0.786 nan 8.210 nan 0.000 0.450 301 S N 4.567 120.252 115.700 -0.025 0.000 3.405 301 S HA -0.206 4.264 4.470 -0.000 0.000 0.373 301 S C 1.252 175.838 174.600 -0.022 0.000 0.939 301 S CA 0.973 59.157 58.200 -0.028 0.000 1.295 301 S CB -0.934 62.246 63.200 -0.032 0.000 0.919 301 S HN 1.345 nan 8.310 nan 0.000 0.535 302 G N -1.469 107.320 108.800 -0.018 0.000 2.347 302 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.247 302 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.247 302 G C 0.198 175.092 174.900 -0.011 0.000 1.037 302 G CA -0.069 45.022 45.100 -0.014 0.000 0.622 302 G HN 1.343 nan 8.290 nan 0.000 0.521 303 V N 2.673 122.580 119.914 -0.012 0.000 2.439 303 V HA 0.329 4.449 4.120 -0.000 0.000 0.271 303 V C 1.200 177.290 176.094 -0.008 0.000 1.040 303 V CA -0.172 62.122 62.300 -0.009 0.000 1.002 303 V CB 0.886 32.703 31.823 -0.010 0.000 1.000 303 V HN 0.397 nan 8.190 nan 0.000 0.477 304 R N 3.094 123.591 120.500 -0.005 0.000 2.370 304 R HA 0.171 4.511 4.340 -0.000 0.000 0.309 304 R C 1.364 177.662 176.300 -0.003 0.000 1.059 304 R CA 0.488 56.586 56.100 -0.003 0.000 0.981 304 R CB 0.663 30.962 30.300 -0.001 0.000 0.972 304 R HN 0.939 nan 8.270 nan 0.000 0.437 305 T N -0.898 113.655 114.554 -0.003 0.000 3.037 305 T HA 0.270 4.620 4.350 -0.000 0.000 0.252 305 T C 0.678 175.378 174.700 0.000 0.000 1.073 305 T CA 0.168 62.267 62.100 -0.002 0.000 1.091 305 T CB 0.564 69.430 68.868 -0.004 0.000 0.935 305 T HN 0.494 nan 8.240 nan 0.000 0.488 306 A N 2.145 124.966 122.820 0.002 0.000 2.479 306 A HA 0.779 5.099 4.320 -0.000 0.000 0.296 306 A C -2.854 174.733 177.584 0.005 0.000 1.121 306 A CA -2.126 49.914 52.037 0.004 0.000 0.743 306 A CB 0.862 19.866 19.000 0.007 0.000 1.323 306 A HN 0.216 nan 8.150 nan 0.000 0.415 307 P HA 0.156 nan 4.420 nan 0.000 0.271 307 P C 0.283 177.587 177.300 0.007 0.000 1.233 307 P CA 0.251 63.354 63.100 0.006 0.000 0.764 307 P CB 0.486 32.189 31.700 0.006 0.000 0.825 308 S N 2.698 118.402 115.700 0.006 0.000 2.553 308 S HA -0.101 4.369 4.470 -0.000 0.000 0.271 308 S C 1.249 175.854 174.600 0.009 0.000 1.362 308 S CA 0.357 58.562 58.200 0.008 0.000 1.010 308 S CB -0.055 63.149 63.200 0.007 0.000 0.865 308 S HN 0.873 nan 8.310 nan 0.000 0.543 309 N N -1.393 117.314 118.700 0.011 0.000 2.924 309 N HA -0.230 4.510 4.740 -0.000 0.000 0.210 309 N C -0.066 175.452 175.510 0.012 0.000 0.902 309 N CA 1.197 54.253 53.050 0.011 0.000 1.061 309 N CB -1.338 37.154 38.487 0.008 0.000 0.985 309 N HN 0.892 nan 8.380 nan 0.000 0.600 310 V N 3.426 123.348 119.914 0.013 0.000 2.485 310 V HA 0.295 4.415 4.120 -0.000 0.000 0.287 310 V C -1.817 174.289 176.094 0.021 0.000 1.022 310 V CA -0.727 61.582 62.300 0.015 0.000 1.067 310 V CB 0.462 32.294 31.823 0.015 0.000 0.967 310 V HN 0.107 nan 8.190 nan 0.000 0.479 311 P HA 0.146 nan 4.420 nan 0.000 0.264 311 P C -0.834 176.493 177.300 0.046 0.000 1.183 311 P CA 0.457 63.573 63.100 0.028 0.000 0.763 311 P CB 0.573 32.283 31.700 0.016 0.000 0.807 312 V N 1.784 121.738 119.914 0.066 0.000 2.914 312 V HA 0.631 4.751 4.120 -0.000 0.000 0.314 312 V C -1.285 174.923 176.094 0.191 0.000 1.084 312 V CA -1.119 61.242 62.300 0.100 0.000 0.963 312 V CB 2.204 34.069 31.823 0.070 0.000 1.025 312 V HN 0.426 nan 8.190 nan 0.000 0.432 313 F N 3.583 123.535 119.950 0.003 0.000 2.444 313 F HA 0.702 5.228 4.527 -0.001 0.000 0.342 313 F C -0.190 175.612 175.800 0.002 0.000 1.121 313 F CA -0.605 57.399 58.000 0.006 0.000 0.997 313 F CB 1.631 40.636 39.000 0.009 0.000 1.130 313 F HN 0.770 nan 8.300 nan 0.000 0.454 314 N N 7.732 126.403 118.700 -0.048 0.000 2.725 314 N HA 0.321 5.061 4.740 -0.000 0.000 0.248 314 N C -3.085 172.264 175.510 -0.269 0.000 1.402 314 N CA -1.819 51.113 53.050 -0.196 0.000 0.766 314 N CB 1.334 39.791 38.487 -0.051 0.000 1.223 314 N HN 0.182 nan 8.380 nan 0.000 0.515 315 P HA 0.241 nan 4.420 nan 0.000 0.285 315 P C -0.017 177.138 177.300 -0.241 0.000 1.259 315 P CA -0.310 62.602 63.100 -0.313 0.000 0.794 315 P CB 1.942 33.375 31.700 -0.446 0.000 0.940 316 A N 2.995 125.705 122.820 -0.183 0.000 2.132 316 A HA 0.273 4.593 4.320 -0.000 0.000 0.213 316 A C 0.288 177.258 177.584 -1.023 0.000 1.154 316 A CA 0.731 52.421 52.037 -0.578 0.000 0.753 316 A CB -0.502 18.113 19.000 -0.642 0.000 0.826 316 A HN 0.547 nan 8.150 nan 0.000 0.469 317 F N -1.306 118.607 119.950 -0.063 0.000 2.662 317 F HA 0.518 5.045 4.527 0.000 0.000 0.312 317 F C -0.465 175.309 175.800 -0.044 0.000 1.113 317 F CA -1.123 56.852 58.000 -0.042 0.000 0.951 317 F CB 1.427 40.404 39.000 -0.037 0.000 1.344 317 F HN 0.183 nan 8.300 nan 0.000 0.462 318 D N -0.525 119.974 120.400 0.164 0.000 2.801 318 D HA 0.710 5.350 4.640 -0.000 0.000 0.277 318 D C -1.325 174.982 176.300 0.012 0.000 1.125 318 D CA -0.506 53.540 54.000 0.077 0.000 1.102 318 D CB 1.557 42.425 40.800 0.112 0.000 1.400 318 D HN 0.419 nan 8.370 nan 0.000 0.601 319 I N -0.252 120.229 120.570 -0.148 0.000 2.478 319 I HA 0.294 4.464 4.170 -0.000 0.000 0.287 319 I C -0.840 175.043 176.117 -0.390 0.000 1.042 319 I CA -0.733 60.438 61.300 -0.215 0.000 1.067 319 I CB 2.311 40.181 38.000 -0.217 0.000 1.233 319 I HN 0.267 nan 8.210 nan 0.000 0.431 320 T N 7.516 121.975 114.554 -0.159 0.000 2.762 320 T HA 0.279 4.629 4.350 -0.000 0.000 0.303 320 T C -2.381 172.257 174.700 -0.104 0.000 0.977 320 T CA -1.243 60.794 62.100 -0.104 0.000 0.961 320 T CB 0.663 69.538 68.868 0.013 0.000 0.944 320 T HN 0.349 nan 8.240 nan 0.000 0.481 321 P HA -0.035 nan 4.420 nan 0.000 0.264 321 P C 1.253 178.507 177.300 -0.077 0.000 1.193 321 P CA -0.125 62.907 63.100 -0.113 0.000 0.763 321 P CB 0.504 32.119 31.700 -0.142 0.000 0.810 322 H N 2.409 121.462 119.070 -0.029 0.000 2.437 322 H HA -0.229 4.327 4.556 -0.000 0.000 0.296 322 H C 0.121 175.492 175.328 0.072 0.000 1.121 322 H CA 1.838 57.872 56.048 -0.023 0.000 1.255 322 H CB -0.688 29.086 29.762 0.019 0.000 1.366 322 H HN 0.340 nan 8.280 nan 0.000 0.512 323 D N -0.060 120.126 120.400 -0.356 0.000 2.663 323 D HA 0.184 4.824 4.640 -0.000 0.000 0.243 323 D C 1.212 177.502 176.300 -0.016 0.000 1.218 323 D CA -0.038 53.905 54.000 -0.095 0.000 0.846 323 D CB -0.091 40.597 40.800 -0.187 0.000 1.014 323 D HN 0.402 nan 8.370 nan 0.000 0.476 324 L N -0.461 120.768 121.223 0.009 0.000 3.076 324 L HA 0.288 4.628 4.340 -0.000 0.000 0.271 324 L C 0.084 176.977 176.870 0.039 0.000 1.152 324 L CA -0.015 54.812 54.840 -0.021 0.000 0.996 324 L CB 0.840 42.843 42.059 -0.094 0.000 1.453 324 L HN 0.023 nan 8.230 nan 0.000 0.571 325 I N -0.129 120.519 120.570 0.130 0.000 2.337 325 I HA 0.068 4.238 4.170 -0.000 0.000 0.291 325 I C 1.195 177.475 176.117 0.272 0.000 1.046 325 I CA 0.037 61.484 61.300 0.244 0.000 1.324 325 I CB 1.602 39.672 38.000 0.117 0.000 1.409 325 I HN -0.016 nan 8.210 nan 0.000 0.494 326 S N 4.300 120.109 115.700 0.181 0.000 2.515 326 S HA 0.128 4.598 4.470 -0.000 0.000 0.231 326 S C 0.775 175.598 174.600 0.373 0.000 0.987 326 S CA 0.510 58.793 58.200 0.139 0.000 0.936 326 S CB 0.047 63.141 63.200 -0.177 0.000 0.766 326 S HN 0.961 nan 8.310 nan 0.000 0.528 327 G N 0.422 109.527 108.800 0.508 0.000 2.443 327 G HA2 0.414 4.374 3.960 -0.000 0.000 0.303 327 G HA3 0.414 4.374 3.960 -0.000 0.000 0.303 327 G C -1.461 173.752 174.900 0.520 0.000 1.613 327 G CA -0.984 44.510 45.100 0.656 0.000 0.879 327 G HN 0.164 nan 8.290 nan 0.000 0.632 328 I N 1.275 122.101 120.570 0.427 0.000 2.412 328 I HA 0.493 4.663 4.170 -0.000 0.000 0.296 328 I C -0.557 175.673 176.117 0.189 0.000 0.987 328 I CA -0.928 60.522 61.300 0.249 0.000 1.180 328 I CB 1.843 39.980 38.000 0.228 0.000 1.340 328 I HN 0.235 nan 8.210 nan 0.000 0.455 329 I N 5.255 125.884 120.570 0.099 0.000 2.406 329 I HA 0.396 4.566 4.170 -0.000 0.000 0.290 329 I C 0.430 176.578 176.117 0.052 0.000 0.999 329 I CA -0.067 61.250 61.300 0.028 0.000 1.124 329 I CB 1.835 39.793 38.000 -0.070 0.000 1.289 329 I HN 0.609 nan 8.210 nan 0.000 0.441 330 T N 0.718 115.301 114.554 0.048 0.000 2.883 330 T HA 0.381 4.731 4.350 -0.000 0.000 0.284 330 T C 0.793 175.485 174.700 -0.013 0.000 1.041 330 T CA -0.644 61.487 62.100 0.052 0.000 1.007 330 T CB 1.453 70.367 68.868 0.077 0.000 1.220 330 T HN 0.619 nan 8.240 nan 0.000 0.552 331 E N 0.261 120.445 120.200 -0.027 0.000 2.472 331 E HA -0.070 4.280 4.350 -0.000 0.000 0.200 331 E C 0.854 177.414 176.600 -0.068 0.000 1.046 331 E CA 0.610 56.979 56.400 -0.052 0.000 0.871 331 E CB -0.063 29.604 29.700 -0.055 0.000 0.806 331 E HN 0.497 nan 8.360 nan 0.000 0.533 332 K N 0.551 120.905 120.400 -0.077 0.000 2.354 332 K HA 0.264 4.584 4.320 -0.000 0.000 0.194 332 K C 0.916 177.471 176.600 -0.076 0.000 1.038 332 K CA 0.699 56.930 56.287 -0.093 0.000 1.052 332 K CB 1.509 33.924 32.500 -0.142 0.000 0.861 332 K HN 0.265 nan 8.250 nan 0.000 0.535 333 G N 0.922 109.687 108.800 -0.059 0.000 2.346 333 G HA2 0.016 3.976 3.960 -0.000 0.000 0.294 333 G HA3 0.016 3.976 3.960 -0.000 0.000 0.294 333 G C -1.339 173.544 174.900 -0.028 0.000 1.294 333 G CA -1.035 44.034 45.100 -0.052 0.000 0.962 333 G HN -0.023 nan 8.290 nan 0.000 0.508 334 I N 0.660 121.213 120.570 -0.028 0.000 2.498 334 I HA 0.591 4.761 4.170 -0.000 0.000 0.301 334 I C 0.480 176.624 176.117 0.044 0.000 0.984 334 I CA -0.611 60.692 61.300 0.004 0.000 1.204 334 I CB 1.718 39.695 38.000 -0.038 0.000 1.362 334 I HN 0.367 nan 8.210 nan 0.000 0.471 335 M N 3.972 123.650 119.600 0.129 0.000 2.326 335 M HA 0.302 4.781 4.480 -0.000 0.000 0.306 335 M C 0.134 176.518 176.300 0.140 0.000 1.054 335 M CA -0.449 54.923 55.300 0.121 0.000 0.922 335 M CB 2.072 34.821 32.600 0.249 0.000 1.632 335 M HN 0.715 nan 8.290 nan 0.000 0.436 336 T N -2.183 112.331 114.554 -0.067 0.000 2.954 336 T HA 0.355 4.705 4.350 -0.000 0.000 0.252 336 T C 0.773 175.310 174.700 -0.271 0.000 0.983 336 T CA 0.363 62.439 62.100 -0.040 0.000 0.941 336 T CB 0.480 69.373 68.868 0.042 0.000 1.141 336 T HN 0.736 nan 8.240 nan 0.000 0.500 337 G N 1.615 110.144 108.800 -0.451 0.000 3.414 337 G HA2 0.342 4.302 3.960 -0.000 0.000 0.196 337 G HA3 0.342 4.302 3.960 -0.000 0.000 0.196 337 G C -0.464 174.106 174.900 -0.550 0.000 1.486 337 G CA -0.848 44.023 45.100 -0.381 0.000 0.811 337 G HN 0.429 nan 8.290 nan 0.000 0.704 338 N N 0.051 118.590 118.700 -0.268 0.000 2.411 338 N HA 0.041 4.781 4.740 -0.000 0.000 0.282 338 N C 0.618 175.997 175.510 -0.217 0.000 1.322 338 N CA 0.003 52.947 53.050 -0.176 0.000 0.943 338 N CB 0.084 38.521 38.487 -0.083 0.000 1.266 338 N HN 0.435 nan 8.380 nan 0.000 0.486 339 Y N 1.830 122.093 120.300 -0.061 0.000 2.286 339 Y HA -0.092 4.458 4.550 -0.000 0.000 0.293 339 Y C 2.176 178.057 175.900 -0.031 0.000 1.124 339 Y CA 0.787 58.873 58.100 -0.024 0.000 1.178 339 Y CB -0.118 38.336 38.460 -0.011 0.000 1.010 339 Y HN 0.645 nan 8.280 nan 0.000 0.536 340 E N 1.153 121.381 120.200 0.046 0.000 2.114 340 E HA -0.300 4.050 4.350 -0.000 0.000 0.199 340 E C 1.904 178.525 176.600 0.035 0.000 1.008 340 E CA 2.090 58.505 56.400 0.025 0.000 0.810 340 E CB -0.036 29.653 29.700 -0.019 0.000 0.739 340 E HN 0.741 nan 8.360 nan 0.000 0.456 341 E N -0.160 120.049 120.200 0.014 0.000 2.060 341 E HA -0.147 4.203 4.350 -0.000 0.000 0.189 341 E C 2.052 178.659 176.600 0.012 0.000 0.974 341 E CA 0.586 56.991 56.400 0.008 0.000 0.808 341 E CB -0.357 29.337 29.700 -0.009 0.000 0.768 341 E HN 0.216 nan 8.360 nan 0.000 0.453 342 E N 1.156 121.359 120.200 0.005 0.000 2.070 342 E HA -0.197 4.153 4.350 -0.000 0.000 0.197 342 E C 2.310 178.923 176.600 0.022 0.000 1.004 342 E CA 1.433 57.833 56.400 0.001 0.000 0.805 342 E CB -0.266 29.431 29.700 -0.004 0.000 0.744 342 E HN 0.424 nan 8.360 nan 0.000 0.451 343 I N 0.922 121.541 120.570 0.083 0.000 2.286 343 I HA -0.269 3.900 4.170 -0.000 0.000 0.248 343 I C 2.669 178.858 176.117 0.120 0.000 1.115 343 I CA 1.236 62.596 61.300 0.101 0.000 1.392 343 I CB -0.250 37.865 38.000 0.190 0.000 1.065 343 I HN 0.134 nan 8.210 nan 0.000 0.418 344 E N 1.575 121.824 120.200 0.081 0.000 2.028 344 E HA -0.267 4.083 4.350 -0.000 0.000 0.191 344 E C 1.679 178.307 176.600 0.048 0.000 0.988 344 E CA 0.891 57.335 56.400 0.074 0.000 0.799 344 E CB -0.043 29.682 29.700 0.042 0.000 0.755 344 E HN 0.581 nan 8.360 nan 0.000 0.447 345 Q N 0.168 119.973 119.800 0.008 0.000 2.903 345 Q HA 0.111 4.451 4.340 -0.000 0.000 0.295 345 Q C 0.562 176.523 176.000 -0.065 0.000 1.157 345 Q CA 0.115 55.906 55.803 -0.021 0.000 0.930 345 Q CB 0.557 29.279 28.738 -0.025 0.000 1.571 345 Q HN 0.358 nan 8.270 nan 0.000 0.440 346 L N -1.416 119.751 121.223 -0.093 0.000 2.249 346 L HA 0.301 4.641 4.340 -0.000 0.000 0.204 346 L C 0.507 177.160 176.870 -0.361 0.000 1.135 346 L CA 0.116 54.803 54.840 -0.255 0.000 1.070 346 L CB 0.431 42.263 42.059 -0.379 0.000 2.194 346 L HN 0.321 nan 8.230 nan 0.000 0.504 347 F N 0.865 120.735 119.950 -0.133 0.000 2.816 347 F HA 0.064 4.591 4.527 -0.000 0.000 0.302 347 F C 2.075 177.837 175.800 -0.062 0.000 1.178 347 F CA 0.509 58.446 58.000 -0.104 0.000 1.421 347 F CB -0.352 38.583 39.000 -0.108 0.000 1.114 347 F HN 0.014 nan 8.300 nan 0.000 0.573 348 K N 0.699 121.116 120.400 0.029 0.000 2.144 348 K HA -0.150 4.170 4.320 -0.000 0.000 0.209 348 K C 1.346 177.954 176.600 0.014 0.000 1.047 348 K CA 1.233 57.531 56.287 0.018 0.000 0.927 348 K CB -0.371 32.119 32.500 -0.017 0.000 0.716 348 K HN 0.408 nan 8.250 nan 0.000 0.454 349 G N 0.000 108.794 108.800 -0.010 0.000 5.446 349 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 349 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 349 G CA 0.000 45.097 45.100 -0.006 0.000 0.502 349 G HN 0.000 nan 8.290 nan 0.000 0.925