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 1llc_1_A DATA FIRST_RESID 13 DATA SEQUENCE ASITDKDHXQ KVILVGDGAV GSSYAFAMVL QGIAQEIGIV DIFKDKTKGD DATA SEQUENCE AIDLSNALPF TSPKKIYSAX XEYSDAKDAD LVVITAGAPK QXPGETRLDL DATA SEQUENCE VNKNLKILKS IVDPIVDSGN LIFLVAANPV DILTYATWKL SGFPKNRVVG DATA SEQUENCE SGTSLDTARF RQSIAEMVNV DARSVHAYIM GEHGDTEFPV WSHANITAEW DATA SEQUENCE VKAHPEIKED KXLVKMFEDV RDAAYEIIKL KGATFYGIAT ALARISKAIL DATA SEQUENCE NDENAVLPLS VYMDGQYGIN DXLYIGTPAV INRNGIQXNI LEIPLTDHEE DATA SEQUENCE ESMQKSASQL KKVLTDAAKN DI 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 13 A HA 0.000 nan 4.320 nan 0.000 0.244 13 A C 0.000 177.575 177.584 -0.015 0.000 1.274 13 A CA 0.000 52.028 52.037 -0.016 0.000 0.836 13 A CB 0.000 18.987 19.000 -0.021 0.000 0.831 14 S N 1.097 116.789 115.700 -0.013 0.000 2.389 14 S HA 0.644 5.104 4.470 -0.016 0.000 0.230 14 S C 0.625 175.219 174.600 -0.011 0.000 1.197 14 S CA -0.418 57.775 58.200 -0.011 0.000 1.092 14 S CB -0.056 63.138 63.200 -0.009 0.000 1.050 14 S HN 0.724 nan 8.310 nan 0.000 0.466 15 I N 2.613 123.178 120.570 -0.008 0.000 2.752 15 I HA 0.098 4.259 4.170 -0.016 0.000 0.289 15 I C 0.752 176.865 176.117 -0.007 0.000 1.197 15 I CA 0.830 62.127 61.300 -0.007 0.000 1.432 15 I CB -0.244 37.753 38.000 -0.005 0.000 1.359 15 I HN 0.430 nan 8.210 nan 0.000 0.571 16 T N 5.222 119.773 114.554 -0.005 0.000 2.944 16 T HA 0.401 4.741 4.350 -0.016 0.000 0.284 16 T C -0.315 174.386 174.700 0.002 0.000 1.010 16 T CA -0.239 61.859 62.100 -0.004 0.000 1.025 16 T CB 1.110 69.977 68.868 -0.002 0.000 1.079 16 T HN 0.612 nan 8.240 nan 0.000 0.516 17 D N 0.681 121.084 120.400 0.005 0.000 3.816 17 D HA 0.054 4.684 4.640 -0.016 0.000 0.228 17 D C -0.718 175.598 176.300 0.027 0.000 1.508 17 D CA -0.335 53.676 54.000 0.019 0.000 1.093 17 D CB 0.227 41.042 40.800 0.025 0.000 1.326 17 D HN 0.319 nan 8.370 nan 0.000 0.787 18 K N 1.205 121.617 120.400 0.019 0.000 2.320 18 K HA -0.032 4.278 4.320 -0.016 0.000 0.273 18 K C -0.392 176.254 176.600 0.077 0.000 1.146 18 K CA 0.982 57.284 56.287 0.026 0.000 1.144 18 K CB 0.395 32.904 32.500 0.014 0.000 0.878 18 K HN 0.202 nan 8.250 nan 0.000 0.458 19 D N 1.760 122.231 120.400 0.118 0.000 3.028 19 D HA 0.044 4.674 4.640 -0.016 0.000 0.205 19 D C -0.667 175.820 176.300 0.311 0.000 1.489 19 D CA 0.957 55.050 54.000 0.155 0.000 1.452 19 D CB 0.063 40.930 40.800 0.112 0.000 1.052 19 D HN 0.830 nan 8.370 nan 0.000 0.221 23 K N 0.902 121.313 120.400 0.019 0.000 2.525 23 K HA 0.720 5.030 4.320 -0.016 0.000 0.254 23 K C -1.686 174.927 176.600 0.022 0.000 0.934 23 K CA -0.587 55.717 56.287 0.028 0.000 0.802 23 K CB 2.457 34.986 32.500 0.049 0.000 1.295 23 K HN 0.360 nan 8.250 nan 0.000 0.433 24 V N 5.272 125.197 119.914 0.020 0.000 2.638 24 V HA 0.503 4.613 4.120 -0.016 0.000 0.306 24 V C -1.085 175.014 176.094 0.007 0.000 1.052 24 V CA -0.839 61.481 62.300 0.033 0.000 0.885 24 V CB 1.894 33.767 31.823 0.084 0.000 0.999 24 V HN 0.639 nan 8.190 nan 0.000 0.424 25 I N 5.995 126.559 120.570 -0.010 0.000 2.382 25 I HA 0.376 4.536 4.170 -0.016 0.000 0.286 25 I C -0.490 175.585 176.117 -0.071 0.000 1.002 25 I CA -0.552 60.723 61.300 -0.042 0.000 1.135 25 I CB 1.673 39.645 38.000 -0.047 0.000 1.288 25 I HN 0.415 nan 8.210 nan 0.000 0.448 26 L N 7.789 128.967 121.223 -0.075 0.000 2.292 26 L HA 0.333 4.664 4.340 -0.016 0.000 0.284 26 L C 0.465 177.276 176.870 -0.099 0.000 1.065 26 L CA 0.271 55.047 54.840 -0.106 0.000 0.806 26 L CB 1.450 43.480 42.059 -0.049 0.000 1.175 26 L HN 0.395 nan 8.230 nan 0.000 0.431 27 V N 3.946 123.799 119.914 -0.101 0.000 3.214 27 V HA 0.451 4.561 4.120 -0.016 0.000 0.330 27 V C 0.708 176.769 176.094 -0.054 0.000 1.403 27 V CA 0.356 62.609 62.300 -0.079 0.000 1.143 27 V CB 0.028 31.822 31.823 -0.047 0.000 1.098 27 V HN 0.882 nan 8.190 nan 0.000 0.463 28 G N -0.487 108.282 108.800 -0.051 0.000 2.562 28 G HA2 0.257 4.207 3.960 -0.016 0.000 0.298 28 G HA3 0.257 4.207 3.960 -0.016 0.000 0.298 28 G C -0.918 173.988 174.900 0.009 0.000 1.499 28 G CA -0.336 44.749 45.100 -0.025 0.000 1.036 28 G HN 0.020 nan 8.290 nan 0.000 0.543 29 D N 1.760 122.179 120.400 0.033 0.000 3.008 29 D HA 0.279 4.909 4.640 -0.016 0.000 0.242 29 D C 1.383 177.741 176.300 0.096 0.000 1.222 29 D CA 0.577 54.619 54.000 0.069 0.000 0.883 29 D CB 0.070 40.917 40.800 0.077 0.000 1.110 29 D HN 0.438 nan 8.370 nan 0.000 0.455 30 G N -0.570 108.276 108.800 0.077 0.000 2.630 30 G HA2 0.434 4.385 3.960 -0.016 0.000 0.223 30 G HA3 0.434 4.385 3.960 -0.016 0.000 0.223 30 G C 1.142 176.082 174.900 0.067 0.000 1.434 30 G CA 0.188 45.332 45.100 0.074 0.000 1.057 30 G HN 0.254 nan 8.290 nan 0.000 0.570 31 A N -1.052 121.789 122.820 0.036 0.000 1.836 31 A HA -0.073 4.238 4.320 -0.016 0.000 0.215 31 A C 2.621 180.370 177.584 0.275 0.000 1.214 31 A CA 3.494 55.573 52.037 0.071 0.000 0.636 31 A CB -1.316 17.610 19.000 -0.124 0.000 0.847 31 A HN 1.101 nan 8.150 nan 0.000 0.451 32 V N -0.518 119.529 119.914 0.222 0.000 2.370 32 V HA -0.210 3.900 4.120 -0.016 0.000 0.252 32 V C 2.585 178.764 176.094 0.142 0.000 1.068 32 V CA 2.238 64.645 62.300 0.180 0.000 1.061 32 V CB -2.118 29.772 31.823 0.111 0.000 0.656 32 V HN 0.618 nan 8.190 nan 0.000 0.455 33 G N -0.654 108.212 108.800 0.110 0.000 2.404 33 G HA2 -0.260 3.690 3.960 -0.016 0.000 0.214 33 G HA3 -0.260 3.690 3.960 -0.016 0.000 0.214 33 G C 1.825 176.819 174.900 0.157 0.000 1.189 33 G CA 1.096 46.256 45.100 0.100 0.000 0.789 33 G HN 0.539 nan 8.290 nan 0.000 0.533 34 S N 0.379 116.161 115.700 0.136 0.000 2.420 34 S HA -0.118 4.343 4.470 -0.016 0.000 0.237 34 S C 2.540 177.223 174.600 0.139 0.000 1.023 34 S CA 2.083 60.364 58.200 0.135 0.000 0.991 34 S CB -0.257 63.015 63.200 0.119 0.000 0.792 34 S HN 0.308 nan 8.310 nan 0.000 0.488 35 S N -0.418 115.343 115.700 0.102 0.000 2.388 35 S HA 0.055 4.515 4.470 -0.016 0.000 0.223 35 S C 1.455 176.114 174.600 0.099 0.000 1.034 35 S CA 0.706 58.903 58.200 -0.006 0.000 0.963 35 S CB -0.682 62.342 63.200 -0.294 0.000 0.827 35 S HN 0.741 nan 8.310 nan 0.000 0.481 36 Y N 2.991 123.299 120.300 0.014 0.000 2.151 36 Y HA -0.260 4.286 4.550 -0.006 0.000 0.284 36 Y C 2.363 178.289 175.900 0.042 0.000 1.166 36 Y CA 1.229 59.345 58.100 0.026 0.000 1.163 36 Y CB -0.683 37.790 38.460 0.021 0.000 0.974 36 Y HN 0.225 nan 8.280 nan 0.000 0.511 37 A N 0.224 123.174 122.820 0.217 0.000 1.851 37 A HA -0.256 4.055 4.320 -0.016 0.000 0.216 37 A C 2.186 179.813 177.584 0.072 0.000 1.195 37 A CA 1.765 53.881 52.037 0.132 0.000 0.622 37 A CB -1.687 17.410 19.000 0.161 0.000 0.831 37 A HN 0.620 nan 8.150 nan 0.000 0.444 38 F N 0.819 120.760 119.950 -0.015 0.000 2.120 38 F HA -0.204 4.318 4.527 -0.009 0.000 0.300 38 F C 2.563 178.337 175.800 -0.042 0.000 1.095 38 F CA 1.425 59.416 58.000 -0.015 0.000 1.249 38 F CB -0.335 38.667 39.000 0.005 0.000 0.995 38 F HN 0.262 nan 8.300 nan 0.000 0.480 39 A N -0.377 122.487 122.820 0.073 0.000 1.873 39 A HA -0.216 4.094 4.320 -0.016 0.000 0.215 39 A C 2.126 179.614 177.584 -0.159 0.000 1.186 39 A CA 1.780 53.789 52.037 -0.047 0.000 0.616 39 A CB -0.876 18.088 19.000 -0.060 0.000 0.823 39 A HN 0.424 nan 8.150 nan 0.000 0.442 40 M N -0.121 119.342 119.600 -0.229 0.000 2.358 40 M HA -0.064 4.406 4.480 -0.016 0.000 0.264 40 M C 1.691 177.891 176.300 -0.166 0.000 1.064 40 M CA 1.212 56.364 55.300 -0.247 0.000 1.093 40 M CB -0.409 31.985 32.600 -0.342 0.000 1.401 40 M HN 0.148 nan 8.290 nan 0.000 0.440 41 V N -0.861 118.952 119.914 -0.168 0.000 2.488 41 V HA -0.179 3.931 4.120 -0.016 0.000 0.246 41 V C 2.090 178.071 176.094 -0.189 0.000 1.046 41 V CA 1.390 63.585 62.300 -0.175 0.000 1.053 41 V CB -0.480 31.218 31.823 -0.208 0.000 0.679 41 V HN 0.460 nan 8.190 nan 0.000 0.458 42 L N -1.263 119.827 121.223 -0.222 0.000 2.316 42 L HA 0.060 4.391 4.340 -0.016 0.000 0.207 42 L C 2.423 179.226 176.870 -0.111 0.000 1.070 42 L CA 0.752 55.483 54.840 -0.183 0.000 0.820 42 L CB -0.300 41.620 42.059 -0.230 0.000 0.992 42 L HN 0.212 nan 8.230 nan 0.000 0.466 43 Q N 0.452 120.189 119.800 -0.106 0.000 2.297 43 Q HA -0.015 4.315 4.340 -0.016 0.000 0.204 43 Q C 0.828 176.783 176.000 -0.075 0.000 0.962 43 Q CA 0.744 56.499 55.803 -0.079 0.000 0.879 43 Q CB 0.262 28.952 28.738 -0.081 0.000 0.947 43 Q HN 0.555 nan 8.270 nan 0.000 0.462 44 G N 1.176 109.922 108.800 -0.089 0.000 2.303 44 G HA2 -0.178 3.772 3.960 -0.016 0.000 0.260 44 G HA3 -0.178 3.772 3.960 -0.016 0.000 0.260 44 G C 0.228 175.085 174.900 -0.070 0.000 1.106 44 G CA 0.210 45.265 45.100 -0.075 0.000 0.900 44 G HN 0.398 nan 8.290 nan 0.000 0.495 45 I N -1.029 119.490 120.570 -0.085 0.000 3.877 45 I HA 0.575 4.736 4.170 -0.016 0.000 0.332 45 I C 0.813 176.889 176.117 -0.068 0.000 1.525 45 I CA 0.439 61.694 61.300 -0.076 0.000 1.146 45 I CB -0.038 37.910 38.000 -0.086 0.000 1.137 45 I HN 0.595 nan 8.210 nan 0.000 0.424 46 A N 0.875 123.656 122.820 -0.065 0.000 2.488 46 A HA 0.670 4.980 4.320 -0.016 0.000 0.298 46 A C -0.287 177.273 177.584 -0.040 0.000 1.044 46 A CA -0.281 51.726 52.037 -0.050 0.000 0.693 46 A CB 1.909 20.878 19.000 -0.051 0.000 1.272 46 A HN 0.136 nan 8.150 nan 0.000 0.402 47 Q N 0.391 120.176 119.800 -0.025 0.000 2.189 47 Q HA 0.349 4.679 4.340 -0.016 0.000 0.223 47 Q C -0.417 175.592 176.000 0.014 0.000 0.828 47 Q CA 0.558 56.359 55.803 -0.004 0.000 0.967 47 Q CB 1.069 29.809 28.738 0.004 0.000 1.139 47 Q HN 0.796 nan 8.270 nan 0.000 0.497 48 E N -0.121 120.076 120.200 -0.004 0.000 3.786 48 E HA 0.116 4.456 4.350 -0.016 0.000 0.367 48 E C -1.611 174.943 176.600 -0.076 0.000 1.072 48 E CA -0.060 56.331 56.400 -0.016 0.000 0.852 48 E CB 0.330 30.070 29.700 0.067 0.000 1.231 48 E HN 0.079 nan 8.360 nan 0.000 0.510 49 I N 3.337 123.793 120.570 -0.189 0.000 2.406 49 I HA 0.547 4.707 4.170 -0.016 0.000 0.290 49 I C 0.390 176.177 176.117 -0.549 0.000 0.999 49 I CA -0.725 60.436 61.300 -0.231 0.000 1.124 49 I CB 1.928 39.851 38.000 -0.129 0.000 1.289 49 I HN 0.586 nan 8.210 nan 0.000 0.441 50 G N 7.469 116.010 108.800 -0.431 0.000 2.417 50 G HA2 0.694 4.644 3.960 -0.016 0.000 0.320 50 G HA3 0.694 4.644 3.960 -0.016 0.000 0.320 50 G C -0.728 174.068 174.900 -0.172 0.000 1.204 50 G CA -0.400 44.406 45.100 -0.490 0.000 0.923 50 G HN 0.492 nan 8.290 nan 0.000 0.466 51 I N 2.624 123.124 120.570 -0.117 0.000 2.355 51 I HA 0.376 4.536 4.170 -0.016 0.000 0.288 51 I C -0.271 175.842 176.117 -0.007 0.000 0.999 51 I CA -0.916 60.359 61.300 -0.042 0.000 1.163 51 I CB 1.718 39.708 38.000 -0.018 0.000 1.316 51 I HN 0.076 nan 8.210 nan 0.000 0.454 52 V N 3.724 123.612 119.914 -0.042 0.000 3.019 52 V HA 0.710 4.821 4.120 -0.016 0.000 0.317 52 V C -0.822 175.260 176.094 -0.021 0.000 1.094 52 V CA -0.567 61.702 62.300 -0.051 0.000 1.000 52 V CB 2.253 33.968 31.823 -0.181 0.000 1.060 52 V HN 0.825 nan 8.190 nan 0.000 0.443 53 D N -0.560 119.837 120.400 -0.005 0.000 2.540 53 D HA 0.125 4.756 4.640 -0.016 0.000 0.201 53 D C 0.651 176.911 176.300 -0.066 0.000 0.980 53 D CA -0.154 53.821 54.000 -0.041 0.000 0.896 53 D CB 0.537 41.303 40.800 -0.056 0.000 3.727 53 D HN 0.702 nan 8.370 nan 0.000 0.466 54 I N -0.439 120.044 120.570 -0.145 0.000 2.677 54 I HA -0.223 3.938 4.170 -0.016 0.000 0.268 54 I C 0.395 176.465 176.117 -0.079 0.000 1.183 54 I CA 1.115 62.332 61.300 -0.139 0.000 1.444 54 I CB -0.636 37.223 38.000 -0.235 0.000 1.125 54 I HN 0.048 nan 8.210 nan 0.000 0.465 55 F N 1.613 121.583 119.950 0.033 0.000 2.112 55 F HA 0.367 4.884 4.527 -0.017 0.000 0.268 55 F C 1.645 177.464 175.800 0.033 0.000 1.100 55 F CA -0.524 57.492 58.000 0.027 0.000 1.170 55 F CB -0.065 38.947 39.000 0.020 0.000 1.714 55 F HN -0.196 nan 8.300 nan 0.000 0.525 56 K N -1.353 119.204 120.400 0.262 0.000 2.614 56 K HA 0.006 4.316 4.320 -0.016 0.000 0.183 56 K C 1.069 177.730 176.600 0.102 0.000 1.792 56 K CA 0.449 56.824 56.287 0.147 0.000 1.211 56 K CB 0.173 32.739 32.500 0.109 0.000 1.735 56 K HN 0.445 nan 8.250 nan 0.000 0.587 57 D N 1.958 122.401 120.400 0.073 0.000 2.078 57 D HA -0.218 4.413 4.640 -0.016 0.000 0.193 57 D C 1.567 177.869 176.300 0.005 0.000 0.990 57 D CA 1.180 55.185 54.000 0.007 0.000 0.827 57 D CB -0.198 40.565 40.800 -0.061 0.000 0.975 57 D HN 0.011 nan 8.370 nan 0.000 0.451 58 K N -0.243 120.155 120.400 -0.004 0.000 2.360 58 K HA -0.053 4.257 4.320 -0.016 0.000 0.201 58 K C 1.204 177.845 176.600 0.068 0.000 1.046 58 K CA 1.181 57.480 56.287 0.021 0.000 0.945 58 K CB 0.023 32.549 32.500 0.043 0.000 0.750 58 K HN 0.174 nan 8.250 nan 0.000 0.464 59 T N -0.347 114.260 114.554 0.087 0.000 3.040 59 T HA 0.018 4.358 4.350 -0.016 0.000 0.252 59 T C 1.496 176.237 174.700 0.069 0.000 1.064 59 T CA 0.490 62.640 62.100 0.084 0.000 1.110 59 T CB 0.165 69.091 68.868 0.097 0.000 0.921 59 T HN 0.202 nan 8.240 nan 0.000 0.480 60 K N 0.961 121.399 120.400 0.062 0.000 2.228 60 K HA 0.062 4.372 4.320 -0.016 0.000 0.202 60 K C 2.323 178.949 176.600 0.044 0.000 1.051 60 K CA 0.812 57.131 56.287 0.054 0.000 0.960 60 K CB -0.299 32.230 32.500 0.048 0.000 0.743 60 K HN 0.299 nan 8.250 nan 0.000 0.458 61 G N 0.779 109.601 108.800 0.038 0.000 2.464 61 G HA2 -0.256 3.694 3.960 -0.016 0.000 0.214 61 G HA3 -0.256 3.694 3.960 -0.016 0.000 0.214 61 G C 1.240 176.167 174.900 0.045 0.000 1.218 61 G CA 0.822 45.942 45.100 0.033 0.000 0.794 61 G HN 0.306 nan 8.290 nan 0.000 0.542 62 D N 0.658 121.089 120.400 0.052 0.000 2.309 62 D HA 0.017 4.647 4.640 -0.016 0.000 0.212 62 D C 2.615 178.954 176.300 0.066 0.000 0.968 62 D CA 0.888 54.927 54.000 0.065 0.000 0.882 62 D CB 0.103 40.945 40.800 0.071 0.000 0.918 62 D HN 0.266 nan 8.370 nan 0.000 0.503 63 A N 0.813 123.665 122.820 0.054 0.000 1.861 63 A HA -0.007 4.303 4.320 -0.016 0.000 0.212 63 A C 2.191 179.801 177.584 0.045 0.000 1.199 63 A CA 0.205 52.269 52.037 0.045 0.000 0.613 63 A CB -0.552 18.476 19.000 0.047 0.000 0.846 63 A HN 0.274 nan 8.150 nan 0.000 0.446 64 I N -0.490 120.107 120.570 0.045 0.000 3.241 64 I HA -0.127 4.033 4.170 -0.016 0.000 0.280 64 I C 1.204 177.348 176.117 0.044 0.000 1.320 64 I CA 0.826 62.150 61.300 0.039 0.000 1.413 64 I CB -0.098 37.923 38.000 0.034 0.000 1.060 64 I HN 0.287 nan 8.210 nan 0.000 0.500 65 D N -0.065 120.370 120.400 0.057 0.000 2.468 65 D HA -0.034 4.596 4.640 -0.016 0.000 0.243 65 D C 1.959 178.313 176.300 0.091 0.000 0.994 65 D CA 0.692 54.739 54.000 0.079 0.000 0.932 65 D CB 0.119 40.975 40.800 0.094 0.000 1.078 65 D HN 0.155 nan 8.370 nan 0.000 0.473 66 L N 1.041 122.319 121.223 0.093 0.000 2.079 66 L HA -0.107 4.223 4.340 -0.016 0.000 0.210 66 L C 2.338 179.223 176.870 0.025 0.000 1.081 66 L CA 1.415 56.303 54.840 0.080 0.000 0.752 66 L CB -0.523 41.576 42.059 0.067 0.000 0.896 66 L HN -0.064 nan 8.230 nan 0.000 0.433 67 S N -1.180 114.532 115.700 0.021 0.000 2.496 67 S HA -0.042 4.418 4.470 -0.016 0.000 0.224 67 S C 1.640 176.236 174.600 -0.006 0.000 0.996 67 S CA 0.499 58.699 58.200 0.001 0.000 0.927 67 S CB -0.259 62.947 63.200 0.009 0.000 0.774 67 S HN 0.431 nan 8.310 nan 0.000 0.524 68 N N 2.073 120.779 118.700 0.010 0.000 2.300 68 N HA 0.126 4.856 4.740 -0.016 0.000 0.179 68 N C 0.960 176.465 175.510 -0.009 0.000 1.016 68 N CA 0.743 53.794 53.050 0.002 0.000 0.876 68 N CB -0.189 38.316 38.487 0.030 0.000 0.979 68 N HN 0.367 nan 8.380 nan 0.000 0.432 69 A N -0.041 122.789 122.820 0.016 0.000 2.728 69 A HA 0.252 4.562 4.320 -0.016 0.000 0.258 69 A C 1.033 178.593 177.584 -0.039 0.000 1.454 69 A CA 0.055 52.105 52.037 0.022 0.000 1.146 69 A CB -0.690 18.333 19.000 0.038 0.000 0.985 69 A HN 0.230 nan 8.150 nan 0.000 0.603 70 L N -0.989 120.191 121.223 -0.072 0.000 2.624 70 L HA 0.128 4.459 4.340 -0.016 0.000 0.222 70 L C -0.835 175.946 176.870 -0.148 0.000 1.046 70 L CA 0.031 54.816 54.840 -0.092 0.000 0.872 70 L CB -0.452 41.563 42.059 -0.072 0.000 1.190 70 L HN 0.145 nan 8.230 nan 0.000 0.487 71 P HA -0.133 nan 4.420 nan 0.000 0.226 71 P C 0.694 177.733 177.300 -0.437 0.000 1.146 71 P CA 1.396 64.264 63.100 -0.387 0.000 0.773 71 P CB -0.084 31.301 31.700 -0.525 0.000 0.772 72 F N -0.331 119.601 119.950 -0.031 0.000 2.647 72 F HA 0.238 4.751 4.527 -0.023 0.000 0.300 72 F C 0.837 176.602 175.800 -0.057 0.000 1.106 72 F CA -0.111 57.867 58.000 -0.037 0.000 1.313 72 F CB -0.697 38.283 39.000 -0.033 0.000 1.007 72 F HN -0.172 nan 8.300 nan 0.000 0.536 73 T N -3.825 110.751 114.554 0.037 0.000 2.802 73 T HA 0.297 4.637 4.350 -0.016 0.000 0.311 73 T C -0.251 174.431 174.700 -0.031 0.000 1.405 73 T CA -1.089 61.005 62.100 -0.009 0.000 1.016 73 T CB 1.232 70.070 68.868 -0.050 0.000 1.352 73 T HN -0.227 nan 8.240 nan 0.000 0.498 74 S N 3.498 119.178 115.700 -0.033 0.000 2.670 74 S HA 0.193 4.654 4.470 -0.016 0.000 0.308 74 S C -2.019 172.558 174.600 -0.037 0.000 1.232 74 S CA -0.555 57.626 58.200 -0.032 0.000 1.126 74 S CB -0.698 62.481 63.200 -0.034 0.000 0.897 74 S HN 0.522 nan 8.310 nan 0.000 0.508 75 P HA 0.191 nan 4.420 nan 0.000 0.269 75 P C 0.036 177.324 177.300 -0.021 0.000 1.215 75 P CA -0.228 62.855 63.100 -0.028 0.000 0.780 75 P CB 0.591 32.279 31.700 -0.020 0.000 0.898 76 K N 0.688 121.075 120.400 -0.020 0.000 2.078 76 K HA 0.607 4.917 4.320 -0.016 0.000 0.250 76 K C -1.083 175.517 176.600 0.000 0.000 0.774 76 K CA -1.073 55.208 56.287 -0.010 0.000 0.630 76 K CB 0.896 33.380 32.500 -0.028 0.000 1.548 76 K HN 0.402 nan 8.250 nan 0.000 0.424 77 K N 0.664 121.066 120.400 0.003 0.000 2.535 77 K HA 0.556 4.867 4.320 -0.016 0.000 0.250 77 K C -1.356 175.206 176.600 -0.063 0.000 0.948 77 K CA -0.714 55.586 56.287 0.022 0.000 0.796 77 K CB 1.576 34.136 32.500 0.100 0.000 1.216 77 K HN 0.504 nan 8.250 nan 0.000 0.432 78 I N 4.196 124.721 120.570 -0.075 0.000 2.433 78 I HA 0.404 4.564 4.170 -0.016 0.000 0.292 78 I C -0.575 175.489 176.117 -0.088 0.000 1.001 78 I CA -0.861 60.323 61.300 -0.194 0.000 1.119 78 I CB 0.842 38.785 38.000 -0.094 0.000 1.289 78 I HN 0.791 nan 8.210 nan 0.000 0.438 79 Y N 3.246 123.557 120.300 0.018 0.000 3.288 79 Y HA 0.797 5.339 4.550 -0.014 0.000 0.283 79 Y C 0.056 175.967 175.900 0.018 0.000 1.866 79 Y CA -0.891 57.219 58.100 0.016 0.000 0.808 79 Y CB 0.182 38.648 38.460 0.011 0.000 1.331 79 Y HN 0.432 nan 8.280 nan 0.000 0.664 80 S N 0.221 116.155 115.700 0.390 0.000 2.535 80 S HA 0.844 5.304 4.470 -0.016 0.000 0.272 80 S C -1.089 173.657 174.600 0.244 0.000 1.149 80 S CA -0.389 57.949 58.200 0.231 0.000 0.888 80 S CB 1.454 64.736 63.200 0.136 0.000 1.110 80 S HN 1.218 nan 8.310 nan 0.000 0.463 85 Y N -0.288 120.032 120.300 0.034 0.000 2.713 85 Y HA 0.382 4.924 4.550 -0.015 0.000 0.269 85 Y C 1.174 177.090 175.900 0.026 0.000 1.106 85 Y CA -0.052 58.069 58.100 0.035 0.000 1.174 85 Y CB 1.311 39.790 38.460 0.031 0.000 1.186 85 Y HN 0.344 nan 8.280 nan 0.000 0.555 86 S N -0.395 115.384 115.700 0.131 0.000 2.655 86 S HA 0.004 4.465 4.470 -0.016 0.000 0.231 86 S C 0.411 175.032 174.600 0.036 0.000 1.044 86 S CA 0.088 58.331 58.200 0.071 0.000 0.910 86 S CB 0.006 63.232 63.200 0.043 0.000 0.833 86 S HN 0.211 nan 8.310 nan 0.000 0.581 87 D N 2.079 122.481 120.400 0.004 0.000 2.429 87 D HA 0.480 5.110 4.640 -0.016 0.000 0.253 87 D C 0.421 176.747 176.300 0.043 0.000 1.294 87 D CA 0.643 54.639 54.000 -0.006 0.000 1.063 87 D CB 0.757 41.494 40.800 -0.104 0.000 1.096 87 D HN 0.431 nan 8.370 nan 0.000 0.516 88 A N 2.507 125.357 122.820 0.050 0.000 2.018 88 A HA -0.038 4.272 4.320 -0.016 0.000 0.165 88 A C 1.095 178.706 177.584 0.044 0.000 1.969 88 A CA -0.206 51.857 52.037 0.043 0.000 1.528 88 A CB 0.314 19.360 19.000 0.078 0.000 1.630 88 A HN 0.256 nan 8.150 nan 0.000 0.325 89 K N 0.240 120.670 120.400 0.050 0.000 2.583 89 K HA 0.326 4.636 4.320 -0.016 0.000 0.266 89 K C -0.131 176.495 176.600 0.043 0.000 1.037 89 K CA 0.566 56.878 56.287 0.043 0.000 0.996 89 K CB 0.223 32.750 32.500 0.044 0.000 1.307 89 K HN 0.175 nan 8.250 nan 0.000 0.502 90 D N -1.608 118.817 120.400 0.041 0.000 3.006 90 D HA -0.241 4.389 4.640 -0.016 0.000 0.208 90 D C -0.465 175.863 176.300 0.046 0.000 1.116 90 D CA 1.234 55.261 54.000 0.045 0.000 0.998 90 D CB -0.953 39.878 40.800 0.052 0.000 1.124 90 D HN 0.624 nan 8.370 nan 0.000 0.413 91 A N -0.011 122.831 122.820 0.036 0.000 2.406 91 A HA 0.394 4.704 4.320 -0.016 0.000 0.243 91 A C 0.770 178.364 177.584 0.018 0.000 1.082 91 A CA 0.614 52.665 52.037 0.024 0.000 0.786 91 A CB 0.432 19.433 19.000 0.000 0.000 1.029 91 A HN 0.164 nan 8.150 nan 0.000 0.495 92 D N -1.481 118.927 120.400 0.013 0.000 2.489 92 D HA 0.347 4.978 4.640 -0.016 0.000 0.231 92 D C -0.602 175.702 176.300 0.006 0.000 1.114 92 D CA 0.226 54.233 54.000 0.011 0.000 0.842 92 D CB 0.551 41.357 40.800 0.009 0.000 1.133 92 D HN 0.289 nan 8.370 nan 0.000 0.506 93 L N 0.298 121.521 121.223 0.000 0.000 2.505 93 L HA 0.550 4.880 4.340 -0.016 0.000 0.259 93 L C -1.999 174.852 176.870 -0.032 0.000 0.952 93 L CA -0.894 53.943 54.840 -0.006 0.000 0.840 93 L CB 2.266 44.349 42.059 0.039 0.000 1.358 93 L HN -0.288 nan 8.230 nan 0.000 0.409 94 V N 4.682 124.555 119.914 -0.068 0.000 2.487 94 V HA 0.631 4.742 4.120 -0.016 0.000 0.298 94 V C -1.002 175.086 176.094 -0.010 0.000 1.028 94 V CA -0.441 61.827 62.300 -0.054 0.000 0.860 94 V CB 2.174 33.938 31.823 -0.098 0.000 0.991 94 V HN 0.509 nan 8.190 nan 0.000 0.427 95 V N 7.688 127.556 119.914 -0.078 0.000 2.313 95 V HA 0.449 4.559 4.120 -0.016 0.000 0.278 95 V C 0.256 176.266 176.094 -0.140 0.000 1.017 95 V CA -0.352 61.853 62.300 -0.159 0.000 0.823 95 V CB 1.331 32.878 31.823 -0.461 0.000 1.010 95 V HN 0.703 nan 8.190 nan 0.000 0.443 96 I N 4.150 124.684 120.570 -0.062 0.000 2.212 96 I HA 0.105 4.265 4.170 -0.016 0.000 0.285 96 I C 0.485 176.555 176.117 -0.079 0.000 1.116 96 I CA 0.210 61.477 61.300 -0.054 0.000 1.644 96 I CB -0.177 37.806 38.000 -0.028 0.000 1.485 96 I HN 0.565 nan 8.210 nan 0.000 0.728 97 T N 3.830 118.313 114.554 -0.118 0.000 2.738 97 T HA 0.336 4.677 4.350 -0.016 0.000 0.294 97 T C 0.973 175.642 174.700 -0.051 0.000 0.914 97 T CA -0.270 61.767 62.100 -0.104 0.000 1.052 97 T CB 0.704 69.470 68.868 -0.170 0.000 0.897 97 T HN 0.670 nan 8.240 nan 0.000 0.522 98 A N 2.794 125.596 122.820 -0.030 0.000 2.519 98 A HA -0.077 4.233 4.320 -0.016 0.000 0.297 98 A C 1.151 178.716 177.584 -0.032 0.000 1.472 98 A CA 0.349 52.374 52.037 -0.020 0.000 0.739 98 A CB -1.703 17.296 19.000 -0.001 0.000 1.096 98 A HN 1.237 nan 8.150 nan 0.000 0.414 99 G N -0.118 108.659 108.800 -0.039 0.000 3.102 99 G HA2 0.605 4.555 3.960 -0.016 0.000 0.264 99 G HA3 0.605 4.555 3.960 -0.016 0.000 0.264 99 G C 0.254 175.129 174.900 -0.042 0.000 0.788 99 G CA 0.881 45.956 45.100 -0.041 0.000 2.029 99 G HN 2.078 nan 8.290 nan 0.000 0.608 100 A N 2.709 125.505 122.820 -0.039 0.000 2.343 100 A HA 0.828 5.138 4.320 -0.016 0.000 0.308 100 A C -1.929 175.635 177.584 -0.034 0.000 1.092 100 A CA -1.273 50.744 52.037 -0.034 0.000 0.751 100 A CB 1.775 20.760 19.000 -0.025 0.000 1.203 100 A HN 0.377 nan 8.150 nan 0.000 0.452 101 P HA 0.202 nan 4.420 nan 0.000 0.280 101 P C 0.519 177.806 177.300 -0.022 0.000 1.278 101 P CA -0.210 62.873 63.100 -0.028 0.000 0.787 101 P CB 0.607 32.291 31.700 -0.027 0.000 1.163 102 K N -1.417 118.971 120.400 -0.019 0.000 2.335 102 K HA 0.100 4.410 4.320 -0.016 0.000 0.195 102 K C 0.742 177.333 176.600 -0.015 0.000 1.058 102 K CA 0.071 56.349 56.287 -0.016 0.000 0.988 102 K CB 0.105 32.596 32.500 -0.014 0.000 0.880 102 K HN 0.334 nan 8.250 nan 0.000 0.513 106 G N 0.282 109.090 108.800 0.013 0.000 2.345 106 G HA2 0.466 4.416 3.960 -0.016 0.000 0.310 106 G HA3 0.466 4.416 3.960 -0.016 0.000 0.310 106 G C -1.606 173.326 174.900 0.053 0.000 1.476 106 G CA 0.561 45.654 45.100 -0.011 0.000 0.978 106 G HN 0.833 nan 8.290 nan 0.000 0.656 107 E N -0.386 119.835 120.200 0.034 0.000 7.341 107 E HA -0.139 4.201 4.350 -0.016 0.000 0.195 107 E C -0.384 176.244 176.600 0.047 0.000 0.935 107 E CA 0.486 56.930 56.400 0.073 0.000 1.653 107 E CB -1.486 28.285 29.700 0.118 0.000 0.903 107 E HN 0.958 nan 8.360 nan 0.000 0.273 108 T N 4.945 119.528 114.554 0.048 0.000 2.708 108 T HA -0.029 4.312 4.350 -0.016 0.000 0.257 108 T C 0.838 175.553 174.700 0.026 0.000 1.002 108 T CA 0.747 62.868 62.100 0.034 0.000 1.269 108 T CB -0.044 68.850 68.868 0.044 0.000 0.966 108 T HN 0.301 nan 8.240 nan 0.000 0.534 109 R N 2.025 122.534 120.500 0.016 0.000 2.615 109 R HA 0.459 4.789 4.340 -0.016 0.000 0.178 109 R C 0.903 177.204 176.300 0.003 0.000 0.958 109 R CA -0.610 55.495 56.100 0.009 0.000 1.275 109 R CB 0.120 30.422 30.300 0.003 0.000 1.207 109 R HN 0.343 nan 8.270 nan 0.000 0.535 110 L N -0.552 120.670 121.223 -0.003 0.000 3.087 110 L HA 0.088 4.418 4.340 -0.016 0.000 0.169 110 L C 1.319 178.183 176.870 -0.010 0.000 1.276 110 L CA 0.872 55.708 54.840 -0.006 0.000 0.865 110 L CB -0.392 41.663 42.059 -0.006 0.000 1.368 110 L HN 0.468 nan 8.230 nan 0.000 0.548 111 D N 0.297 120.691 120.400 -0.010 0.000 2.392 111 D HA -0.089 4.541 4.640 -0.016 0.000 0.228 111 D C 2.086 178.377 176.300 -0.014 0.000 1.003 111 D CA 0.553 54.546 54.000 -0.012 0.000 0.917 111 D CB 0.259 41.053 40.800 -0.012 0.000 0.890 111 D HN 0.072 nan 8.370 nan 0.000 0.532 112 L N 0.450 121.665 121.223 -0.013 0.000 2.042 112 L HA -0.189 4.141 4.340 -0.016 0.000 0.210 112 L C 2.376 179.235 176.870 -0.018 0.000 1.076 112 L CA 1.055 55.886 54.840 -0.015 0.000 0.749 112 L CB -0.402 41.649 42.059 -0.013 0.000 0.893 112 L HN -0.074 nan 8.230 nan 0.000 0.432 113 V N 0.151 120.055 119.914 -0.017 0.000 2.982 113 V HA -0.250 3.860 4.120 -0.016 0.000 0.265 113 V C 1.973 178.055 176.094 -0.020 0.000 1.122 113 V CA 1.322 63.611 62.300 -0.020 0.000 1.143 113 V CB -1.028 30.783 31.823 -0.020 0.000 0.726 113 V HN 0.517 nan 8.190 nan 0.000 0.507 114 N N 0.562 119.250 118.700 -0.019 0.000 2.245 114 N HA -0.056 4.675 4.740 -0.016 0.000 0.185 114 N C 1.817 177.313 175.510 -0.023 0.000 1.036 114 N CA 0.904 53.943 53.050 -0.020 0.000 0.857 114 N CB -0.322 38.155 38.487 -0.017 0.000 1.015 114 N HN 0.384 nan 8.380 nan 0.000 0.436 115 K N 1.188 121.575 120.400 -0.022 0.000 2.360 115 K HA 0.026 4.336 4.320 -0.016 0.000 0.201 115 K C 1.213 177.795 176.600 -0.029 0.000 1.046 115 K CA 0.810 57.082 56.287 -0.024 0.000 0.940 115 K CB 0.068 32.555 32.500 -0.022 0.000 0.748 115 K HN 0.254 nan 8.250 nan 0.000 0.465 116 N N 0.170 118.851 118.700 -0.031 0.000 2.278 116 N HA -0.109 4.621 4.740 -0.016 0.000 0.181 116 N C 1.435 176.921 175.510 -0.041 0.000 1.023 116 N CA 0.423 53.451 53.050 -0.037 0.000 0.862 116 N CB -0.010 38.453 38.487 -0.039 0.000 1.003 116 N HN 0.054 nan 8.380 nan 0.000 0.431 117 L N 2.032 123.233 121.223 -0.037 0.000 2.642 117 L HA -0.047 4.283 4.340 -0.016 0.000 0.236 117 L C 1.835 178.679 176.870 -0.043 0.000 1.169 117 L CA 1.417 56.232 54.840 -0.040 0.000 0.851 117 L CB -0.322 41.719 42.059 -0.030 0.000 0.968 117 L HN 0.038 nan 8.230 nan 0.000 0.453 118 K N -1.247 119.129 120.400 -0.041 0.000 2.365 118 K HA 0.147 4.457 4.320 -0.016 0.000 0.195 118 K C 1.615 178.187 176.600 -0.048 0.000 1.079 118 K CA 0.072 56.333 56.287 -0.043 0.000 0.979 118 K CB 0.310 32.788 32.500 -0.037 0.000 0.929 118 K HN 0.295 nan 8.250 nan 0.000 0.523 119 I N 1.704 122.245 120.570 -0.047 0.000 3.749 119 I HA 0.031 4.191 4.170 -0.016 0.000 0.314 119 I C 0.567 176.654 176.117 -0.050 0.000 1.278 119 I CA 0.252 61.523 61.300 -0.048 0.000 1.158 119 I CB 0.353 38.325 38.000 -0.048 0.000 1.018 119 I HN 0.209 nan 8.210 nan 0.000 0.435 120 L N -0.228 120.960 121.223 -0.059 0.000 2.920 120 L HA 0.141 4.471 4.340 -0.016 0.000 0.257 120 L C 1.942 178.762 176.870 -0.083 0.000 1.150 120 L CA 0.089 54.884 54.840 -0.076 0.000 0.959 120 L CB 0.006 42.013 42.059 -0.087 0.000 1.321 120 L HN 0.092 nan 8.230 nan 0.000 0.555 121 K N -0.287 120.071 120.400 -0.070 0.000 2.190 121 K HA -0.035 4.275 4.320 -0.016 0.000 0.202 121 K C 2.004 178.557 176.600 -0.078 0.000 1.045 121 K CA 1.199 57.444 56.287 -0.071 0.000 0.976 121 K CB 0.210 32.673 32.500 -0.061 0.000 0.849 121 K HN 0.284 nan 8.250 nan 0.000 0.468 122 S N 1.097 116.750 115.700 -0.078 0.000 2.493 122 S HA -0.145 4.315 4.470 -0.016 0.000 0.243 122 S C 1.724 176.240 174.600 -0.139 0.000 0.991 122 S CA 1.342 59.481 58.200 -0.102 0.000 0.957 122 S CB -0.559 62.595 63.200 -0.076 0.000 0.756 122 S HN 0.531 nan 8.310 nan 0.000 0.521 123 I N -3.992 116.535 120.570 -0.072 0.000 4.439 123 I HA 0.460 4.620 4.170 -0.016 0.000 0.331 123 I C 1.322 177.487 176.117 0.081 0.000 1.345 123 I CA -0.213 61.102 61.300 0.024 0.000 1.193 123 I CB 0.578 38.677 38.000 0.164 0.000 1.221 123 I HN 0.030 nan 8.210 nan 0.000 0.429 124 V N 1.257 121.168 119.914 -0.005 0.000 2.825 124 V HA -0.018 4.092 4.120 -0.016 0.000 0.246 124 V C 1.957 178.086 176.094 0.057 0.000 1.068 124 V CA 1.694 64.001 62.300 0.012 0.000 1.088 124 V CB -0.410 31.330 31.823 -0.139 0.000 0.733 124 V HN 0.339 nan 8.190 nan 0.000 0.468 125 D N 0.825 121.221 120.400 -0.007 0.000 2.078 125 D HA -0.097 4.533 4.640 -0.016 0.000 0.193 125 D C -0.547 175.759 176.300 0.010 0.000 0.990 125 D CA 1.617 55.617 54.000 -0.000 0.000 0.827 125 D CB -1.736 39.045 40.800 -0.031 0.000 0.975 125 D HN 0.383 nan 8.370 nan 0.000 0.451 126 P HA -0.003 nan 4.420 nan 0.000 0.242 126 P C 1.233 178.633 177.300 0.167 0.000 1.197 126 P CA 0.430 63.499 63.100 -0.050 0.000 0.765 126 P CB -0.013 31.496 31.700 -0.319 0.000 0.936 127 I N -1.751 118.975 120.570 0.260 0.000 3.883 127 I HA 0.046 4.206 4.170 -0.016 0.000 0.326 127 I C 1.486 177.710 176.117 0.177 0.000 1.283 127 I CA 0.422 61.889 61.300 0.278 0.000 1.161 127 I CB -0.162 38.018 38.000 0.300 0.000 1.012 127 I HN -0.288 nan 8.210 nan 0.000 0.421 128 V N -0.192 119.834 119.914 0.188 0.000 2.795 128 V HA -0.013 4.098 4.120 -0.016 0.000 0.243 128 V C 1.744 177.930 176.094 0.153 0.000 1.069 128 V CA 1.285 63.716 62.300 0.218 0.000 1.089 128 V CB 0.124 32.105 31.823 0.264 0.000 0.756 128 V HN 0.299 nan 8.190 nan 0.000 0.471 129 D N -0.748 119.716 120.400 0.106 0.000 2.183 129 D HA -0.124 4.506 4.640 -0.016 0.000 0.203 129 D C 2.325 178.664 176.300 0.065 0.000 0.969 129 D CA 1.355 55.398 54.000 0.071 0.000 0.842 129 D CB 0.111 40.937 40.800 0.044 0.000 0.957 129 D HN 0.293 nan 8.370 nan 0.000 0.484 130 S N -1.111 114.636 115.700 0.079 0.000 2.423 130 S HA 0.139 4.599 4.470 -0.016 0.000 0.231 130 S C 0.754 175.390 174.600 0.060 0.000 1.014 130 S CA 1.092 59.333 58.200 0.068 0.000 0.965 130 S CB -0.185 63.064 63.200 0.083 0.000 0.785 130 S HN 0.457 nan 8.310 nan 0.000 0.495 131 G N 0.559 109.404 108.800 0.076 0.000 3.187 131 G HA2 0.075 4.026 3.960 -0.016 0.000 0.682 131 G HA3 0.075 4.026 3.960 -0.016 0.000 0.682 131 G C -0.567 174.381 174.900 0.080 0.000 1.266 131 G CA -0.194 44.945 45.100 0.065 0.000 0.902 131 G HN 0.281 nan 8.290 nan 0.000 0.589 132 N N 0.162 118.982 118.700 0.199 0.000 3.840 132 N HA -0.042 4.688 4.740 -0.016 0.000 0.110 132 N C -0.503 175.085 175.510 0.130 0.000 0.832 132 N CA 0.134 53.240 53.050 0.094 0.000 3.325 132 N CB -0.509 37.988 38.487 0.016 0.000 1.197 132 N HN 0.489 nan 8.380 nan 0.000 0.816 133 L N 0.296 121.654 121.223 0.225 0.000 2.311 133 L HA 0.669 4.999 4.340 -0.016 0.000 0.245 133 L C 0.223 177.153 176.870 0.099 0.000 1.181 133 L CA -0.659 54.237 54.840 0.094 0.000 1.167 133 L CB -0.090 41.958 42.059 -0.019 0.000 1.646 133 L HN -0.017 nan 8.230 nan 0.000 0.491 134 I N 0.258 120.838 120.570 0.018 0.000 2.304 134 I HA 0.320 4.481 4.170 -0.016 0.000 0.291 134 I C -0.607 175.473 176.117 -0.062 0.000 1.018 134 I CA -0.220 61.096 61.300 0.025 0.000 1.260 134 I CB 0.176 38.214 38.000 0.063 0.000 1.390 134 I HN 0.160 nan 8.210 nan 0.000 0.475 135 F N 6.161 126.073 119.950 -0.064 0.000 2.471 135 F HA 0.254 4.771 4.527 -0.017 0.000 0.353 135 F C 0.404 176.177 175.800 -0.045 0.000 1.113 135 F CA -0.229 57.709 58.000 -0.103 0.000 1.262 135 F CB 0.808 39.708 39.000 -0.167 0.000 1.146 135 F HN 0.355 nan 8.300 nan 0.000 0.578 136 L N 5.242 126.566 121.223 0.168 0.000 2.502 136 L HA 0.347 4.677 4.340 -0.016 0.000 0.249 136 L C -0.878 176.010 176.870 0.030 0.000 1.446 136 L CA -0.585 54.304 54.840 0.082 0.000 0.887 136 L CB 0.665 42.759 42.059 0.059 0.000 1.126 136 L HN 0.316 nan 8.230 nan 0.000 0.509 137 V N 1.316 121.237 119.914 0.012 0.000 2.387 137 V HA 0.778 4.888 4.120 -0.016 0.000 0.260 137 V C 0.661 176.748 176.094 -0.011 0.000 1.054 137 V CA 0.222 62.503 62.300 -0.032 0.000 0.967 137 V CB 0.566 32.332 31.823 -0.095 0.000 1.036 137 V HN 0.730 nan 8.190 nan 0.000 0.481 138 A N 4.511 127.324 122.820 -0.011 0.000 2.786 138 A HA 0.883 5.194 4.320 -0.016 0.000 0.346 138 A C 0.392 177.980 177.584 0.007 0.000 1.265 138 A CA 0.145 52.193 52.037 0.018 0.000 0.858 138 A CB 0.192 19.213 19.000 0.035 0.000 1.118 138 A HN 2.122 nan 8.150 nan 0.000 0.482 139 A N 2.508 125.329 122.820 0.001 0.000 2.684 139 A HA 0.558 4.868 4.320 -0.016 0.000 0.289 139 A C -0.593 176.982 177.584 -0.015 0.000 1.139 139 A CA -0.588 51.440 52.037 -0.016 0.000 0.793 139 A CB 0.200 19.177 19.000 -0.038 0.000 1.334 139 A HN 0.623 nan 8.150 nan 0.000 0.408 140 N N 2.498 121.187 118.700 -0.018 0.000 2.525 140 N HA 0.511 5.242 4.740 -0.016 0.000 0.271 140 N C -2.523 172.970 175.510 -0.028 0.000 1.194 140 N CA -0.777 52.255 53.050 -0.029 0.000 0.964 140 N CB 0.886 39.328 38.487 -0.074 0.000 1.126 140 N HN 0.379 nan 8.380 nan 0.000 0.452 141 P HA 0.003 nan 4.420 nan 0.000 0.271 141 P C 0.402 177.711 177.300 0.016 0.000 1.226 141 P CA -0.142 62.955 63.100 -0.004 0.000 0.765 141 P CB 0.833 32.536 31.700 0.006 0.000 0.835 142 V N 3.087 123.034 119.914 0.055 0.000 2.244 142 V HA -0.245 3.865 4.120 -0.016 0.000 0.244 142 V C 1.615 177.737 176.094 0.047 0.000 1.042 142 V CA 2.132 64.470 62.300 0.063 0.000 1.006 142 V CB -1.302 30.599 31.823 0.131 0.000 0.641 142 V HN 0.427 nan 8.190 nan 0.000 0.446 143 D N 0.213 120.665 120.400 0.087 0.000 2.116 143 D HA -0.203 4.427 4.640 -0.016 0.000 0.193 143 D C 2.031 178.378 176.300 0.078 0.000 0.998 143 D CA 1.636 55.705 54.000 0.115 0.000 0.836 143 D CB -0.294 40.586 40.800 0.133 0.000 0.951 143 D HN 0.367 nan 8.370 nan 0.000 0.449 144 I N -0.066 120.531 120.570 0.045 0.000 2.248 144 I HA -0.256 3.904 4.170 -0.016 0.000 0.248 144 I C 2.088 178.203 176.117 -0.003 0.000 1.107 144 I CA 0.746 62.054 61.300 0.012 0.000 1.373 144 I CB 0.040 38.039 38.000 -0.002 0.000 1.055 144 I HN 0.062 nan 8.210 nan 0.000 0.418 145 L N -0.541 120.661 121.223 -0.034 0.000 2.131 145 L HA -0.159 4.171 4.340 -0.016 0.000 0.206 145 L C 2.497 179.278 176.870 -0.148 0.000 1.087 145 L CA 1.692 56.490 54.840 -0.070 0.000 0.767 145 L CB -0.314 41.705 42.059 -0.066 0.000 0.917 145 L HN 0.167 nan 8.230 nan 0.000 0.441 146 T N -2.348 112.063 114.554 -0.238 0.000 3.043 146 T HA -0.194 4.146 4.350 -0.016 0.000 0.263 146 T C 1.734 175.985 174.700 -0.749 0.000 1.094 146 T CA 0.793 62.622 62.100 -0.452 0.000 1.127 146 T CB -0.276 68.331 68.868 -0.435 0.000 0.905 146 T HN 0.475 nan 8.240 nan 0.000 0.490 147 Y N 1.305 121.142 120.300 -0.772 0.000 2.242 147 Y HA 0.073 4.613 4.550 -0.017 0.000 0.291 147 Y C 2.449 178.313 175.900 -0.061 0.000 1.137 147 Y CA 1.216 59.118 58.100 -0.331 0.000 1.181 147 Y CB -0.402 38.064 38.460 0.009 0.000 0.989 147 Y HN 0.287 nan 8.280 nan 0.000 0.527 148 A N -0.659 122.230 122.820 0.115 0.000 1.877 148 A HA -0.185 4.125 4.320 -0.016 0.000 0.216 148 A C 2.164 179.682 177.584 -0.110 0.000 1.186 148 A CA 2.242 54.301 52.037 0.036 0.000 0.620 148 A CB -1.275 17.713 19.000 -0.019 0.000 0.822 148 A HN 0.468 nan 8.150 nan 0.000 0.443 149 T N -1.839 112.595 114.554 -0.201 0.000 2.995 149 T HA -0.126 4.214 4.350 -0.016 0.000 0.269 149 T C 1.382 175.899 174.700 -0.305 0.000 1.091 149 T CA 1.201 63.085 62.100 -0.360 0.000 1.128 149 T CB -0.243 68.334 68.868 -0.485 0.000 0.891 149 T HN 0.722 nan 8.240 nan 0.000 0.492 150 W N 2.340 123.423 121.300 -0.362 0.000 2.380 150 W HA 0.059 4.709 4.660 -0.016 0.000 0.317 150 W C 2.043 178.448 176.519 -0.189 0.000 1.196 150 W CA 0.727 57.913 57.345 -0.264 0.000 1.307 150 W CB -0.344 28.877 29.460 -0.398 0.000 1.157 150 W HN -0.020 nan 8.180 nan 0.000 0.483 151 K N -0.030 120.063 120.400 -0.511 0.000 2.209 151 K HA -0.134 4.176 4.320 -0.016 0.000 0.204 151 K C 1.960 178.331 176.600 -0.382 0.000 1.048 151 K CA 1.514 57.392 56.287 -0.682 0.000 0.940 151 K CB -0.403 31.833 32.500 -0.441 0.000 0.729 151 K HN 0.305 nan 8.250 nan 0.000 0.451 152 L N -0.014 121.063 121.223 -0.242 0.000 2.209 152 L HA -0.085 4.246 4.340 -0.016 0.000 0.207 152 L C 2.438 179.264 176.870 -0.072 0.000 1.094 152 L CA 0.859 55.612 54.840 -0.145 0.000 0.790 152 L CB -0.342 41.642 42.059 -0.126 0.000 0.932 152 L HN 0.159 nan 8.230 nan 0.000 0.447 153 S N -0.583 115.091 115.700 -0.043 0.000 2.414 153 S HA 0.055 4.515 4.470 -0.016 0.000 0.227 153 S C 1.827 176.616 174.600 0.314 0.000 1.022 153 S CA 0.752 59.089 58.200 0.228 0.000 0.958 153 S CB 0.115 63.497 63.200 0.304 0.000 0.797 153 S HN 0.508 nan 8.310 nan 0.000 0.493 154 G N 0.814 109.650 108.800 0.058 0.000 2.320 154 G HA2 -0.292 3.658 3.960 -0.016 0.000 0.242 154 G HA3 -0.292 3.658 3.960 -0.016 0.000 0.242 154 G C 0.123 175.082 174.900 0.098 0.000 1.033 154 G CA 0.063 45.152 45.100 -0.017 0.000 0.620 154 G HN 0.542 nan 8.290 nan 0.000 0.517 155 F N 3.843 123.842 119.950 0.081 0.000 2.537 155 F HA 0.213 4.730 4.527 -0.017 0.000 0.402 155 F C -0.607 175.374 175.800 0.302 0.000 1.005 155 F CA 0.014 58.125 58.000 0.186 0.000 1.203 155 F CB 0.229 39.402 39.000 0.289 0.000 0.955 155 F HN 0.072 nan 8.300 nan 0.000 0.547 156 P HA -0.026 nan 4.420 nan 0.000 0.271 156 P C 0.019 177.553 177.300 0.389 0.000 1.244 156 P CA -0.231 63.104 63.100 0.391 0.000 0.793 156 P CB 0.523 32.356 31.700 0.222 0.000 0.984 157 K N 0.335 120.903 120.400 0.280 0.000 2.589 157 K HA -0.067 4.243 4.320 -0.016 0.000 0.195 157 K C 0.527 177.199 176.600 0.121 0.000 1.040 157 K CA 0.854 57.218 56.287 0.129 0.000 0.950 157 K CB -0.724 31.899 32.500 0.204 0.000 0.781 157 K HN 0.575 nan 8.250 nan 0.000 0.486 158 N N -0.690 118.104 118.700 0.157 0.000 2.616 158 N HA 0.259 4.989 4.740 -0.016 0.000 0.281 158 N C -0.549 175.072 175.510 0.185 0.000 1.145 158 N CA -0.641 52.501 53.050 0.152 0.000 0.919 158 N CB 1.764 40.307 38.487 0.094 0.000 1.509 158 N HN -0.087 nan 8.380 nan 0.000 0.537 159 R N -0.225 120.411 120.500 0.227 0.000 1.790 159 R HA -0.054 4.277 4.340 -0.016 0.000 0.040 159 R C -0.463 176.009 176.300 0.286 0.000 0.744 159 R CA 0.488 56.741 56.100 0.255 0.000 2.779 159 R CB -0.297 30.221 30.300 0.365 0.000 0.851 159 R HN 0.422 nan 8.270 nan 0.000 0.551 160 V N 1.137 121.243 119.914 0.321 0.000 2.223 160 V HA 0.435 4.545 4.120 -0.016 0.000 0.249 160 V C 0.385 176.606 176.094 0.212 0.000 1.233 160 V CA -0.594 61.866 62.300 0.268 0.000 1.131 160 V CB 0.700 32.668 31.823 0.243 0.000 1.298 160 V HN -0.133 nan 8.190 nan 0.000 0.498 161 V N 4.949 124.970 119.914 0.178 0.000 2.583 161 V HA 0.577 4.687 4.120 -0.016 0.000 0.287 161 V C 1.434 177.599 176.094 0.119 0.000 1.051 161 V CA 0.808 63.197 62.300 0.149 0.000 1.010 161 V CB 0.936 32.829 31.823 0.117 0.000 0.988 161 V HN 0.840 nan 8.190 nan 0.000 0.478 162 G N 2.313 111.194 108.800 0.135 0.000 3.197 162 G HA2 0.383 4.333 3.960 -0.016 0.000 0.167 162 G HA3 0.383 4.333 3.960 -0.016 0.000 0.167 162 G C 0.721 175.667 174.900 0.076 0.000 1.914 162 G CA 0.853 46.009 45.100 0.094 0.000 0.956 162 G HN 0.827 nan 8.290 nan 0.000 0.480 163 S N -3.772 111.976 115.700 0.080 0.000 6.696 163 S HA 0.351 4.811 4.470 -0.016 0.000 0.086 163 S C 1.509 176.136 174.600 0.046 0.000 1.356 163 S CA 1.313 59.554 58.200 0.068 0.000 1.184 163 S CB -0.762 62.483 63.200 0.075 0.000 1.706 163 S HN 2.115 nan 8.310 nan 0.000 0.570 164 G N 1.433 110.264 108.800 0.052 0.000 2.684 164 G HA2 -0.451 3.499 3.960 -0.016 0.000 0.332 164 G HA3 -0.451 3.499 3.960 -0.016 0.000 0.332 164 G C 1.171 175.965 174.900 -0.177 0.000 1.306 164 G CA 2.086 47.165 45.100 -0.035 0.000 1.002 164 G HN 1.456 nan 8.290 nan 0.000 0.545 165 T N 0.495 114.946 114.554 -0.172 0.000 2.840 165 T HA -0.358 3.982 4.350 -0.016 0.000 0.249 165 T C 2.501 177.134 174.700 -0.112 0.000 1.078 165 T CA 3.401 65.405 62.100 -0.159 0.000 1.148 165 T CB -1.059 67.754 68.868 -0.093 0.000 0.824 165 T HN 0.987 nan 8.240 nan 0.000 0.490 166 S N 0.758 116.430 115.700 -0.047 0.000 2.426 166 S HA -0.196 4.264 4.470 -0.016 0.000 0.253 166 S C 1.591 176.183 174.600 -0.014 0.000 1.104 166 S CA 1.665 59.866 58.200 0.001 0.000 1.158 166 S CB -0.524 62.690 63.200 0.022 0.000 1.043 166 S HN 0.364 nan 8.310 nan 0.000 0.443 167 L N 0.919 122.109 121.223 -0.055 0.000 2.612 167 L HA 0.217 4.547 4.340 -0.016 0.000 0.230 167 L C 0.311 177.153 176.870 -0.047 0.000 1.140 167 L CA 0.968 55.795 54.840 -0.022 0.000 0.896 167 L CB -0.323 41.761 42.059 0.041 0.000 1.065 167 L HN 0.057 nan 8.230 nan 0.000 0.447 168 D N -2.778 117.557 120.400 -0.109 0.000 2.423 168 D HA -0.021 4.609 4.640 -0.016 0.000 0.212 168 D C 2.073 178.356 176.300 -0.029 0.000 1.060 168 D CA 1.032 54.985 54.000 -0.079 0.000 0.872 168 D CB 0.432 41.140 40.800 -0.154 0.000 1.012 168 D HN 0.297 nan 8.370 nan 0.000 0.503 169 T N -0.803 113.742 114.554 -0.015 0.000 2.896 169 T HA 0.044 4.385 4.350 -0.016 0.000 0.263 169 T C 2.073 176.813 174.700 0.066 0.000 1.050 169 T CA 1.169 63.300 62.100 0.053 0.000 1.140 169 T CB -0.191 68.730 68.868 0.088 0.000 0.877 169 T HN 0.014 nan 8.240 nan 0.000 0.457 170 A N 1.805 124.644 122.820 0.032 0.000 1.972 170 A HA -0.015 4.296 4.320 -0.016 0.000 0.219 170 A C 2.610 180.205 177.584 0.018 0.000 1.169 170 A CA 1.159 53.204 52.037 0.013 0.000 0.635 170 A CB -0.543 18.466 19.000 0.015 0.000 0.810 170 A HN 0.566 nan 8.150 nan 0.000 0.446 171 R N -1.890 118.640 120.500 0.050 0.000 2.055 171 R HA -0.054 4.276 4.340 -0.016 0.000 0.228 171 R C 2.017 178.373 176.300 0.093 0.000 1.143 171 R CA 1.328 57.467 56.100 0.066 0.000 0.945 171 R CB -0.886 29.464 30.300 0.084 0.000 0.841 171 R HN 0.519 nan 8.270 nan 0.000 0.429 172 F N 2.544 122.457 119.950 -0.062 0.000 2.045 172 F HA -0.290 4.227 4.527 -0.017 0.000 0.297 172 F C 2.395 178.135 175.800 -0.100 0.000 1.114 172 F CA 1.676 59.616 58.000 -0.100 0.000 1.207 172 F CB -0.431 38.453 39.000 -0.194 0.000 0.964 172 F HN -0.111 nan 8.300 nan 0.000 0.486 173 R N -0.417 119.975 120.500 -0.180 0.000 2.112 173 R HA -0.244 4.087 4.340 -0.016 0.000 0.242 173 R C 1.862 178.039 176.300 -0.205 0.000 1.137 173 R CA 1.969 57.913 56.100 -0.260 0.000 0.944 173 R CB -0.664 29.542 30.300 -0.157 0.000 0.857 173 R HN 0.431 nan 8.270 nan 0.000 0.435 174 Q N -0.347 119.385 119.800 -0.113 0.000 2.244 174 Q HA 0.083 4.413 4.340 -0.016 0.000 0.239 174 Q C 0.425 176.394 176.000 -0.052 0.000 0.890 174 Q CA -0.122 55.634 55.803 -0.078 0.000 0.964 174 Q CB 0.551 29.257 28.738 -0.053 0.000 1.076 174 Q HN 0.097 nan 8.270 nan 0.000 0.447 175 S N -1.283 114.370 115.700 -0.079 0.000 2.631 175 S HA 0.239 4.699 4.470 -0.016 0.000 0.246 175 S C 1.255 175.813 174.600 -0.071 0.000 1.068 175 S CA -0.290 57.887 58.200 -0.039 0.000 0.995 175 S CB 0.406 63.626 63.200 0.033 0.000 0.944 175 S HN 0.483 nan 8.310 nan 0.000 0.529 176 I N 1.913 122.376 120.570 -0.178 0.000 2.617 176 I HA 0.042 4.203 4.170 -0.016 0.000 0.256 176 I C 2.275 178.319 176.117 -0.122 0.000 1.167 176 I CA 0.643 61.836 61.300 -0.179 0.000 1.469 176 I CB -0.408 37.372 38.000 -0.366 0.000 1.098 176 I HN 0.340 nan 8.210 nan 0.000 0.436 177 A N 1.358 124.101 122.820 -0.128 0.000 3.002 177 A HA -0.235 4.075 4.320 -0.016 0.000 0.169 177 A C 1.900 179.448 177.584 -0.060 0.000 0.967 177 A CA 1.439 53.420 52.037 -0.093 0.000 1.052 177 A CB -0.973 17.974 19.000 -0.089 0.000 0.833 177 A HN 0.372 nan 8.150 nan 0.000 0.565 178 E N -0.994 119.178 120.200 -0.047 0.000 2.315 178 E HA -0.350 3.990 4.350 -0.016 0.000 0.215 178 E C 1.831 178.418 176.600 -0.021 0.000 1.069 178 E CA 1.635 58.017 56.400 -0.030 0.000 0.859 178 E CB -0.504 29.183 29.700 -0.021 0.000 0.743 178 E HN 0.626 nan 8.360 nan 0.000 0.469 179 M N 0.716 120.304 119.600 -0.020 0.000 2.073 179 M HA -0.174 4.296 4.480 -0.016 0.000 0.258 179 M C 1.070 177.359 176.300 -0.018 0.000 1.070 179 M CA 1.669 56.961 55.300 -0.013 0.000 1.103 179 M CB 0.101 32.695 32.600 -0.010 0.000 1.321 179 M HN -0.061 nan 8.290 nan 0.000 0.405 180 V N -0.843 119.055 119.914 -0.027 0.000 3.842 180 V HA 0.119 4.229 4.120 -0.016 0.000 0.281 180 V C 0.832 176.907 176.094 -0.031 0.000 1.228 180 V CA -0.254 62.029 62.300 -0.029 0.000 0.897 180 V CB 0.981 32.784 31.823 -0.035 0.000 1.257 180 V HN 0.408 nan 8.190 nan 0.000 0.451 181 N N -1.579 117.102 118.700 -0.033 0.000 2.382 181 N HA 0.127 4.857 4.740 -0.016 0.000 0.200 181 N C -0.009 175.478 175.510 -0.039 0.000 1.122 181 N CA -0.005 53.026 53.050 -0.032 0.000 0.870 181 N CB 0.688 39.160 38.487 -0.026 0.000 1.176 181 N HN 0.466 nan 8.380 nan 0.000 0.474 182 V N 2.793 122.681 119.914 -0.044 0.000 2.644 182 V HA -0.113 3.997 4.120 -0.016 0.000 0.303 182 V C 0.416 176.471 176.094 -0.065 0.000 1.058 182 V CA 0.088 62.357 62.300 -0.053 0.000 1.228 182 V CB -0.327 31.460 31.823 -0.059 0.000 0.861 182 V HN 0.287 nan 8.190 nan 0.000 0.484 183 D N 3.742 124.105 120.400 -0.062 0.000 2.567 183 D HA 0.197 4.828 4.640 -0.016 0.000 0.228 183 D C 0.605 176.848 176.300 -0.095 0.000 1.185 183 D CA 0.928 54.888 54.000 -0.068 0.000 0.874 183 D CB 0.816 41.581 40.800 -0.059 0.000 1.219 183 D HN 0.994 nan 8.370 nan 0.000 0.494 184 A N 2.518 125.280 122.820 -0.096 0.000 2.325 184 A HA 0.434 4.744 4.320 -0.016 0.000 0.260 184 A C 1.036 178.538 177.584 -0.137 0.000 1.133 184 A CA 0.399 52.363 52.037 -0.122 0.000 0.801 184 A CB 0.079 19.022 19.000 -0.095 0.000 1.092 184 A HN 0.792 nan 8.150 nan 0.000 0.504 185 R N -1.983 118.418 120.500 -0.165 0.000 3.953 185 R HA -0.162 4.168 4.340 -0.016 0.000 0.448 185 R C 1.461 177.636 176.300 -0.209 0.000 1.016 185 R CA 1.879 57.884 56.100 -0.158 0.000 1.398 185 R CB -2.449 27.800 30.300 -0.086 0.000 2.021 185 R HN 0.689 nan 8.270 nan 0.000 0.538 186 S N -0.780 114.772 115.700 -0.247 0.000 2.566 186 S HA 0.237 4.698 4.470 -0.016 0.000 0.166 186 S C 0.150 174.383 174.600 -0.611 0.000 0.811 186 S CA 0.124 58.168 58.200 -0.261 0.000 0.940 186 S CB 0.124 63.243 63.200 -0.134 0.000 0.768 186 S HN 0.066 nan 8.310 nan 0.000 0.534 187 V N 4.615 124.307 119.914 -0.370 0.000 3.319 187 V HA -0.203 3.907 4.120 -0.016 0.000 0.278 187 V C -0.516 175.270 176.094 -0.513 0.000 1.349 187 V CA 0.938 63.036 62.300 -0.337 0.000 1.385 187 V CB -1.716 29.959 31.823 -0.247 0.000 0.773 187 V HN 0.467 nan 8.190 nan 0.000 0.376 188 H N 2.510 121.453 119.070 -0.211 0.000 2.569 188 H HA 0.916 5.463 4.556 -0.016 0.000 0.357 188 H C 0.207 175.260 175.328 -0.459 0.000 1.153 188 H CA 0.183 56.052 56.048 -0.298 0.000 1.193 188 H CB 1.928 31.562 29.762 -0.214 0.000 1.602 188 H HN 1.132 nan 8.280 nan 0.000 0.523 189 A N 1.144 123.747 122.820 -0.362 0.000 2.611 189 A HA 0.381 4.692 4.320 -0.016 0.000 0.302 189 A C -2.112 175.354 177.584 -0.197 0.000 0.947 189 A CA -0.874 51.007 52.037 -0.261 0.000 0.697 189 A CB -0.082 18.899 19.000 -0.033 0.000 1.247 189 A HN 0.460 nan 8.150 nan 0.000 0.403 190 Y N -0.081 120.310 120.300 0.151 0.000 2.654 190 Y HA 0.869 5.409 4.550 -0.017 0.000 0.327 190 Y C 0.442 176.156 175.900 -0.309 0.000 1.122 190 Y CA -0.920 57.174 58.100 -0.010 0.000 1.227 190 Y CB 1.454 39.910 38.460 -0.005 0.000 1.370 190 Y HN 0.742 nan 8.280 nan 0.000 0.528 191 I N 0.789 121.284 120.570 -0.125 0.000 2.730 191 I HA 0.455 4.615 4.170 -0.016 0.000 0.298 191 I C -1.077 174.800 176.117 -0.400 0.000 1.089 191 I CA -0.486 60.548 61.300 -0.444 0.000 1.041 191 I CB 1.583 39.334 38.000 -0.415 0.000 1.235 191 I HN 0.561 nan 8.210 nan 0.000 0.423 192 M N 3.015 122.206 119.600 -0.683 0.000 2.791 192 M HA 0.657 5.127 4.480 -0.016 0.000 0.286 192 M C 0.471 176.545 176.300 -0.377 0.000 1.238 192 M CA -0.163 54.817 55.300 -0.534 0.000 0.762 192 M CB 1.831 34.082 32.600 -0.583 0.000 1.758 192 M HN 0.803 nan 8.290 nan 0.000 0.447 193 G N 0.625 109.388 108.800 -0.062 0.000 2.554 193 G HA2 -0.174 3.776 3.960 -0.016 0.000 0.253 193 G HA3 -0.174 3.776 3.960 -0.016 0.000 0.253 193 G C -0.130 174.801 174.900 0.051 0.000 1.172 193 G CA 0.309 45.470 45.100 0.103 0.000 0.950 193 G HN 0.705 nan 8.290 nan 0.000 0.557 194 E N -0.830 119.411 120.200 0.067 0.000 3.700 194 E HA 0.499 4.840 4.350 -0.016 0.000 0.357 194 E C -0.088 176.559 176.600 0.078 0.000 0.577 194 E CA -0.345 56.107 56.400 0.086 0.000 1.888 194 E CB 0.711 30.483 29.700 0.121 0.000 2.230 194 E HN 0.545 nan 8.360 nan 0.000 0.479 195 H N -0.683 118.406 119.070 0.032 0.000 2.852 195 H HA 0.379 4.925 4.556 -0.016 0.000 0.274 195 H C -0.748 174.596 175.328 0.026 0.000 1.321 195 H CA 0.013 56.074 56.048 0.022 0.000 1.582 195 H CB 0.439 30.217 29.762 0.025 0.000 1.699 195 H HN 0.678 nan 8.280 nan 0.000 0.546 196 G N 2.501 111.444 108.800 0.238 0.000 2.730 196 G HA2 -0.236 3.714 3.960 -0.016 0.000 0.686 196 G HA3 -0.236 3.714 3.960 -0.016 0.000 0.686 196 G C 0.024 175.002 174.900 0.129 0.000 1.343 196 G CA -0.216 44.969 45.100 0.141 0.000 0.826 196 G HN 0.736 nan 8.290 nan 0.000 0.582 197 D N -1.478 118.989 120.400 0.111 0.000 3.061 197 D HA -0.269 4.362 4.640 -0.016 0.000 0.220 197 D C 1.778 178.145 176.300 0.112 0.000 1.184 197 D CA 3.629 57.691 54.000 0.104 0.000 0.922 197 D CB -1.308 39.551 40.800 0.098 0.000 1.119 197 D HN 1.761 nan 8.370 nan 0.000 0.400 198 T N -4.895 109.744 114.554 0.141 0.000 3.098 198 T HA 0.119 4.459 4.350 -0.016 0.000 0.256 198 T C 0.618 175.454 174.700 0.227 0.000 0.921 198 T CA -0.244 61.945 62.100 0.149 0.000 0.916 198 T CB 0.625 69.568 68.868 0.126 0.000 1.246 198 T HN 0.064 nan 8.240 nan 0.000 0.511 199 E N 1.882 122.213 120.200 0.218 0.000 2.508 199 E HA 0.326 4.666 4.350 -0.016 0.000 0.266 199 E C -0.889 175.814 176.600 0.173 0.000 1.010 199 E CA 0.286 56.770 56.400 0.141 0.000 0.955 199 E CB 0.080 29.841 29.700 0.100 0.000 0.946 199 E HN 0.643 nan 8.360 nan 0.000 0.454 200 F N 0.146 119.965 119.950 -0.218 0.000 2.617 200 F HA 0.453 4.971 4.527 -0.015 0.000 0.325 200 F C -2.925 172.558 175.800 -0.528 0.000 1.179 200 F CA -3.710 54.080 58.000 -0.350 0.000 0.965 200 F CB 0.922 39.832 39.000 -0.149 0.000 1.232 200 F HN 0.091 nan 8.300 nan 0.000 0.461 201 P HA 0.116 nan 4.420 nan 0.000 0.271 201 P C 0.101 177.048 177.300 -0.588 0.000 1.226 201 P CA -0.260 62.119 63.100 -1.202 0.000 0.765 201 P CB 1.293 31.793 31.700 -2.000 0.000 0.835 202 V N 1.003 120.697 119.914 -0.365 0.000 2.157 202 V HA 0.107 4.217 4.120 -0.016 0.000 0.241 202 V C 0.943 177.137 176.094 0.167 0.000 1.349 202 V CA -0.368 61.950 62.300 0.031 0.000 1.319 202 V CB -1.505 30.407 31.823 0.148 0.000 1.421 202 V HN 0.540 nan 8.190 nan 0.000 0.501 203 W N 1.909 123.287 121.300 0.130 0.000 2.465 203 W HA -0.077 4.573 4.660 -0.016 0.000 0.268 203 W C 2.414 179.021 176.519 0.145 0.000 1.242 203 W CA 0.803 58.242 57.345 0.156 0.000 1.248 203 W CB 0.005 29.547 29.460 0.138 0.000 1.118 203 W HN 0.516 nan 8.180 nan 0.000 0.587 204 S N -1.545 114.389 115.700 0.389 0.000 2.453 204 S HA -0.207 4.253 4.470 -0.016 0.000 0.231 204 S C 1.409 176.185 174.600 0.293 0.000 1.005 204 S CA 1.169 59.544 58.200 0.293 0.000 0.949 204 S CB -0.471 62.879 63.200 0.249 0.000 0.774 204 S HN 0.492 nan 8.310 nan 0.000 0.510 205 H N 1.596 120.785 119.070 0.198 0.000 2.287 205 H HA 0.325 4.871 4.556 -0.017 0.000 0.309 205 H C 1.051 176.470 175.328 0.151 0.000 1.059 205 H CA 0.468 56.610 56.048 0.156 0.000 1.357 205 H CB -0.387 29.480 29.762 0.175 0.000 1.409 205 H HN 0.322 nan 8.280 nan 0.000 0.515 206 A N 1.817 124.622 122.820 -0.026 0.000 1.984 206 A HA -0.253 4.057 4.320 -0.016 0.000 0.335 206 A C -0.605 176.919 177.584 -0.101 0.000 0.768 206 A CA 1.409 53.393 52.037 -0.089 0.000 1.493 206 A CB -1.343 17.844 19.000 0.311 0.000 0.622 206 A HN 0.863 nan 8.150 nan 0.000 0.227 207 N N 0.474 119.046 118.700 -0.214 0.000 2.277 207 N HA 0.708 5.439 4.740 -0.016 0.000 0.286 207 N C -0.112 175.397 175.510 -0.002 0.000 1.140 207 N CA -0.781 52.225 53.050 -0.073 0.000 0.799 207 N CB 1.476 39.936 38.487 -0.045 0.000 1.596 207 N HN 0.234 nan 8.380 nan 0.000 0.473 208 I N -2.240 118.333 120.570 0.005 0.000 4.456 208 I HA 0.190 4.350 4.170 -0.016 0.000 0.329 208 I C 0.913 177.047 176.117 0.027 0.000 1.313 208 I CA -0.071 61.240 61.300 0.018 0.000 1.205 208 I CB 0.691 38.671 38.000 -0.032 0.000 1.179 208 I HN 0.688 nan 8.210 nan 0.000 0.419 209 T N 0.560 115.096 114.554 -0.030 0.000 2.861 209 T HA 0.537 4.877 4.350 -0.016 0.000 0.265 209 T C 1.207 175.925 174.700 0.031 0.000 1.104 209 T CA 0.366 62.466 62.100 0.001 0.000 0.987 209 T CB 0.658 69.518 68.868 -0.015 0.000 2.051 209 T HN 0.127 nan 8.240 nan 0.000 0.570 210 A N 1.053 123.896 122.820 0.039 0.000 1.933 210 A HA -0.151 4.160 4.320 -0.016 0.000 0.228 210 A C 1.503 179.187 177.584 0.166 0.000 1.486 210 A CA 1.495 53.566 52.037 0.057 0.000 1.556 210 A CB -1.127 17.847 19.000 -0.043 0.000 0.747 210 A HN 0.707 nan 8.150 nan 0.000 0.617 211 E N -2.001 118.340 120.200 0.235 0.000 2.175 211 E HA -0.023 4.317 4.350 -0.016 0.000 0.195 211 E C 1.315 178.186 176.600 0.451 0.000 0.934 211 E CA 0.855 57.465 56.400 0.350 0.000 0.870 211 E CB -0.173 29.754 29.700 0.378 0.000 0.838 211 E HN 0.889 nan 8.360 nan 0.000 0.474 212 W N 0.775 122.119 121.300 0.074 0.000 2.630 212 W HA 0.025 4.677 4.660 -0.015 0.000 0.275 212 W C 2.252 178.796 176.519 0.042 0.000 1.192 212 W CA 0.698 58.081 57.345 0.063 0.000 1.410 212 W CB -0.846 28.639 29.460 0.041 0.000 1.075 212 W HN -0.016 nan 8.180 nan 0.000 0.581 213 V N -0.973 119.085 119.914 0.240 0.000 2.581 213 V HA 0.184 4.295 4.120 -0.016 0.000 0.240 213 V C 1.585 177.703 176.094 0.039 0.000 1.054 213 V CA 1.451 63.821 62.300 0.117 0.000 1.076 213 V CB -0.485 31.390 31.823 0.086 0.000 0.748 213 V HN 0.048 nan 8.190 nan 0.000 0.474 214 K N 0.603 121.015 120.400 0.020 0.000 2.358 214 K HA 0.610 4.921 4.320 -0.016 0.000 0.197 214 K C 0.434 176.977 176.600 -0.094 0.000 1.025 214 K CA 0.490 56.754 56.287 -0.039 0.000 1.104 214 K CB 0.405 32.879 32.500 -0.043 0.000 0.855 214 K HN 0.946 nan 8.250 nan 0.000 0.531 215 A N 1.867 124.619 122.820 -0.113 0.000 1.641 215 A HA -0.203 4.107 4.320 -0.016 0.000 0.211 215 A C 0.129 177.574 177.584 -0.231 0.000 1.300 215 A CA 1.101 52.930 52.037 -0.348 0.000 0.653 215 A CB -2.273 16.433 19.000 -0.489 0.000 1.164 215 A HN 0.959 nan 8.150 nan 0.000 0.206 216 H N -0.589 118.458 119.070 -0.039 0.000 1.452 216 H HA -0.235 4.311 4.556 -0.016 0.000 0.090 216 H C -0.994 174.285 175.328 -0.082 0.000 0.989 216 H CA 0.747 56.766 56.048 -0.048 0.000 1.901 216 H CB -2.208 27.533 29.762 -0.034 0.000 2.257 216 H HN 0.790 nan 8.280 nan 0.000 0.961 217 P HA 0.201 nan 4.420 nan 0.000 0.274 217 P C -1.013 176.254 177.300 -0.055 0.000 1.256 217 P CA -0.046 63.053 63.100 -0.002 0.000 0.795 217 P CB 0.575 32.281 31.700 0.010 0.000 1.038 218 E N 1.245 121.413 120.200 -0.052 0.000 2.149 218 E HA 0.525 4.866 4.350 -0.016 0.000 0.255 218 E C 0.190 176.799 176.600 0.015 0.000 0.888 218 E CA -0.466 55.914 56.400 -0.033 0.000 0.742 218 E CB 0.800 30.491 29.700 -0.015 0.000 1.164 218 E HN 0.255 nan 8.360 nan 0.000 0.422 219 I N 1.077 121.656 120.570 0.016 0.000 3.340 219 I HA -0.219 3.941 4.170 -0.016 0.000 0.299 219 I C -0.128 175.998 176.117 0.015 0.000 0.464 219 I CA 0.442 61.759 61.300 0.029 0.000 1.004 219 I CB -0.309 37.719 38.000 0.046 0.000 3.923 219 I HN 0.448 nan 8.210 nan 0.000 1.089 220 K N 1.775 122.178 120.400 0.004 0.000 2.805 220 K HA 0.271 4.581 4.320 -0.016 0.000 0.227 220 K C 0.990 177.583 176.600 -0.012 0.000 1.207 220 K CA 0.164 56.451 56.287 0.000 0.000 1.153 220 K CB 0.736 33.238 32.500 0.003 0.000 1.688 220 K HN 0.237 nan 8.250 nan 0.000 0.467 221 E N 0.307 120.498 120.200 -0.015 0.000 2.090 221 E HA -0.058 4.282 4.350 -0.016 0.000 0.208 221 E C -0.476 176.111 176.600 -0.022 0.000 1.032 221 E CA 0.462 56.845 56.400 -0.028 0.000 1.430 221 E CB 0.704 30.375 29.700 -0.048 0.000 3.680 221 E HN 0.318 nan 8.360 nan 0.000 1.007 222 D N -0.289 120.103 120.400 -0.012 0.000 1.702 222 D HA -0.120 4.511 4.640 -0.016 0.000 0.239 222 D C 0.473 176.773 176.300 0.000 0.000 0.991 222 D CA 1.274 55.272 54.000 -0.004 0.000 1.282 222 D CB -0.809 39.987 40.800 -0.006 0.000 1.442 222 D HN 0.140 nan 8.370 nan 0.000 0.729 226 V N -2.568 117.514 119.914 0.279 0.000 0.456 226 V HA -0.435 3.675 4.120 -0.016 0.000 0.092 226 V C 2.312 178.631 176.094 0.375 0.000 2.503 226 V CA 2.819 65.389 62.300 0.449 0.000 3.694 226 V CB -1.774 30.234 31.823 0.308 0.000 0.970 226 V HN 1.129 nan 8.190 nan 0.000 1.019 227 K N 0.546 121.079 120.400 0.222 0.000 2.163 227 K HA -0.236 4.074 4.320 -0.016 0.000 0.210 227 K C 1.763 178.457 176.600 0.156 0.000 1.048 227 K CA 2.846 59.219 56.287 0.142 0.000 0.928 227 K CB -0.277 32.287 32.500 0.108 0.000 0.716 227 K HN 0.850 nan 8.250 nan 0.000 0.459 228 M N -1.192 118.555 119.600 0.245 0.000 2.568 228 M HA 0.167 4.637 4.480 -0.016 0.000 0.226 228 M C 0.950 177.457 176.300 0.346 0.000 1.148 228 M CA 0.561 56.010 55.300 0.248 0.000 1.007 228 M CB 0.175 32.913 32.600 0.231 0.000 1.651 228 M HN 0.148 nan 8.290 nan 0.000 0.488 229 F N -0.085 119.991 119.950 0.210 0.000 2.789 229 F HA 0.428 4.945 4.527 -0.017 0.000 0.320 229 F C 1.392 177.239 175.800 0.079 0.000 1.079 229 F CA -0.108 57.968 58.000 0.126 0.000 1.205 229 F CB 0.333 39.359 39.000 0.044 0.000 1.046 229 F HN 0.075 nan 8.300 nan 0.000 0.586 230 E N 1.015 121.022 120.200 -0.322 0.000 2.515 230 E HA -0.118 4.222 4.350 -0.016 0.000 0.201 230 E C 0.005 176.531 176.600 -0.125 0.000 1.071 230 E CA 1.098 57.321 56.400 -0.295 0.000 0.880 230 E CB -0.195 29.424 29.700 -0.134 0.000 0.828 230 E HN 0.719 nan 8.360 nan 0.000 0.540 231 D N -1.618 118.756 120.400 -0.043 0.000 2.673 231 D HA -0.038 4.592 4.640 -0.016 0.000 0.278 231 D C 1.059 177.382 176.300 0.039 0.000 1.393 231 D CA -0.116 53.884 54.000 0.000 0.000 0.805 231 D CB 0.110 40.927 40.800 0.028 0.000 1.110 231 D HN 0.054 nan 8.370 nan 0.000 0.476 232 V N -0.773 119.181 119.914 0.066 0.000 2.672 232 V HA 0.141 4.251 4.120 -0.016 0.000 0.242 232 V C 2.217 178.331 176.094 0.033 0.000 1.059 232 V CA 0.962 63.324 62.300 0.103 0.000 1.081 232 V CB -0.386 31.566 31.823 0.215 0.000 0.752 232 V HN 0.214 nan 8.190 nan 0.000 0.472 233 R N 0.262 120.751 120.500 -0.018 0.000 2.200 233 R HA 0.062 4.393 4.340 -0.016 0.000 0.208 233 R C 1.206 177.371 176.300 -0.224 0.000 1.033 233 R CA 1.577 57.637 56.100 -0.066 0.000 1.000 233 R CB -0.603 29.673 30.300 -0.039 0.000 0.906 233 R HN 0.416 nan 8.270 nan 0.000 0.462 234 D N 1.044 121.327 120.400 -0.194 0.000 2.340 234 D HA 0.132 4.762 4.640 -0.016 0.000 0.220 234 D C 1.053 177.248 176.300 -0.174 0.000 1.039 234 D CA 0.638 54.512 54.000 -0.209 0.000 0.866 234 D CB 0.731 41.512 40.800 -0.031 0.000 0.913 234 D HN 0.428 nan 8.370 nan 0.000 0.523 235 A N -0.004 122.738 122.820 -0.129 0.000 2.238 235 A HA 0.369 4.679 4.320 -0.016 0.000 0.208 235 A C 1.978 179.531 177.584 -0.051 0.000 1.177 235 A CA 0.865 52.874 52.037 -0.046 0.000 0.804 235 A CB -0.101 18.902 19.000 0.006 0.000 0.823 235 A HN 0.198 nan 8.150 nan 0.000 0.482 236 A N -0.850 121.869 122.820 -0.169 0.000 1.871 236 A HA 0.093 4.403 4.320 -0.016 0.000 0.211 236 A C 1.902 179.508 177.584 0.038 0.000 1.207 236 A CA 0.925 52.907 52.037 -0.092 0.000 0.620 236 A CB -0.767 18.127 19.000 -0.177 0.000 0.860 236 A HN 0.574 nan 8.150 nan 0.000 0.450 237 Y N -0.095 120.223 120.300 0.029 0.000 2.151 237 Y HA -0.253 4.288 4.550 -0.015 0.000 0.284 237 Y C 2.441 178.354 175.900 0.023 0.000 1.166 237 Y CA 1.251 59.362 58.100 0.019 0.000 1.163 237 Y CB -0.073 38.394 38.460 0.011 0.000 0.974 237 Y HN 0.442 nan 8.280 nan 0.000 0.511 238 E N 0.818 121.122 120.200 0.173 0.000 2.418 238 E HA -0.132 4.208 4.350 -0.016 0.000 0.197 238 E C 0.637 177.289 176.600 0.087 0.000 1.026 238 E CA 0.704 57.169 56.400 0.109 0.000 0.862 238 E CB -0.023 29.723 29.700 0.077 0.000 0.799 238 E HN 0.553 nan 8.360 nan 0.000 0.518 239 I N -0.173 120.453 120.570 0.094 0.000 3.936 239 I HA 0.142 4.302 4.170 -0.016 0.000 0.330 239 I C 0.600 176.775 176.117 0.096 0.000 1.509 239 I CA 0.003 61.358 61.300 0.091 0.000 1.126 239 I CB 0.662 38.719 38.000 0.095 0.000 1.115 239 I HN -0.015 nan 8.210 nan 0.000 0.424 240 I N 0.947 121.584 120.570 0.111 0.000 3.780 240 I HA 0.128 4.288 4.170 -0.016 0.000 0.312 240 I C 1.308 177.463 176.117 0.063 0.000 1.377 240 I CA 0.437 61.793 61.300 0.095 0.000 1.224 240 I CB -0.464 37.615 38.000 0.132 0.000 1.110 240 I HN 0.286 nan 8.210 nan 0.000 0.418 241 K N 0.732 121.167 120.400 0.059 0.000 2.446 241 K HA 0.342 4.653 4.320 -0.016 0.000 0.238 241 K C 0.596 177.217 176.600 0.035 0.000 1.193 241 K CA -0.112 56.199 56.287 0.041 0.000 0.782 241 K CB 0.282 32.808 32.500 0.044 0.000 1.506 241 K HN 0.068 nan 8.250 nan 0.000 0.417 242 L N 2.928 124.178 121.223 0.044 0.000 2.376 242 L HA 0.097 4.428 4.340 -0.016 0.000 0.250 242 L C 0.560 177.459 176.870 0.048 0.000 1.335 242 L CA 0.289 55.155 54.840 0.042 0.000 1.214 242 L CB -0.475 41.612 42.059 0.046 0.000 1.395 242 L HN 0.521 nan 8.230 nan 0.000 0.424 243 K N 1.132 121.547 120.400 0.025 0.000 8.501 243 K HA -0.140 4.170 4.320 -0.016 0.000 0.332 243 K C 0.845 177.435 176.600 -0.016 0.000 1.317 243 K CA 0.607 56.892 56.287 -0.003 0.000 1.370 243 K CB -1.631 30.869 32.500 0.000 0.000 0.497 243 K HN 0.477 nan 8.250 nan 0.000 0.695 244 G N -0.223 108.577 108.800 0.000 0.000 4.362 244 G HA2 0.276 4.227 3.960 -0.016 0.000 0.220 244 G HA3 0.276 4.227 3.960 -0.016 0.000 0.220 244 G C -0.208 174.717 174.900 0.042 0.000 0.795 244 G CA 0.499 45.607 45.100 0.013 0.000 0.920 244 G HN 0.866 nan 8.290 nan 0.000 0.715 245 A N 1.634 124.488 122.820 0.056 0.000 2.993 245 A HA 0.521 4.831 4.320 -0.016 0.000 0.281 245 A C 0.844 178.610 177.584 0.304 0.000 1.847 245 A CA 0.886 53.031 52.037 0.179 0.000 1.470 245 A CB -0.689 18.472 19.000 0.269 0.000 1.028 245 A HN 0.315 nan 8.150 nan 0.000 0.604 246 T N 1.805 116.492 114.554 0.222 0.000 3.783 246 T HA 0.289 4.630 4.350 -0.016 0.000 0.262 246 T C 0.427 175.276 174.700 0.247 0.000 1.381 246 T CA 0.226 62.449 62.100 0.205 0.000 1.155 246 T CB -0.941 68.005 68.868 0.131 0.000 1.256 246 T HN 0.729 nan 8.240 nan 0.000 0.807 247 F N -2.064 117.919 119.950 0.055 0.000 2.819 247 F HA 0.385 4.905 4.527 -0.011 0.000 0.325 247 F C 1.121 176.882 175.800 -0.066 0.000 1.041 247 F CA -0.562 57.426 58.000 -0.019 0.000 1.184 247 F CB 0.261 39.213 39.000 -0.080 0.000 1.019 247 F HN 0.152 nan 8.300 nan 0.000 0.590 248 Y N 1.700 121.760 120.300 -0.400 0.000 2.163 248 Y HA 0.204 4.742 4.550 -0.020 0.000 0.288 248 Y C 2.794 178.609 175.900 -0.141 0.000 1.112 248 Y CA 1.694 59.555 58.100 -0.399 0.000 1.104 248 Y CB -0.950 37.316 38.460 -0.324 0.000 1.016 248 Y HN 0.125 nan 8.280 nan 0.000 0.497 249 G N 0.333 109.207 108.800 0.124 0.000 2.545 249 G HA2 -0.356 3.594 3.960 -0.016 0.000 0.222 249 G HA3 -0.356 3.594 3.960 -0.016 0.000 0.222 249 G C 1.639 176.586 174.900 0.078 0.000 1.126 249 G CA 1.629 46.782 45.100 0.088 0.000 0.754 249 G HN 0.487 nan 8.290 nan 0.000 0.583 250 I N 0.464 121.085 120.570 0.085 0.000 2.277 250 I HA 0.207 4.368 4.170 -0.016 0.000 0.243 250 I C 2.930 179.105 176.117 0.097 0.000 1.094 250 I CA 1.594 62.952 61.300 0.097 0.000 1.393 250 I CB -0.153 37.916 38.000 0.116 0.000 1.078 250 I HN 0.144 nan 8.210 nan 0.000 0.417 251 A N -0.092 122.772 122.820 0.073 0.000 1.933 251 A HA -0.172 4.138 4.320 -0.016 0.000 0.218 251 A C 2.243 179.880 177.584 0.089 0.000 1.175 251 A CA 2.274 54.375 52.037 0.108 0.000 0.628 251 A CB -1.406 17.609 19.000 0.024 0.000 0.814 251 A HN 0.519 nan 8.150 nan 0.000 0.444 252 T N 0.000 114.589 114.554 0.058 0.000 3.007 252 T HA 0.148 4.488 4.350 -0.016 0.000 0.270 252 T C 1.943 176.669 174.700 0.044 0.000 1.107 252 T CA 1.101 63.227 62.100 0.044 0.000 1.118 252 T CB -0.163 68.734 68.868 0.049 0.000 0.889 252 T HN 0.561 nan 8.240 nan 0.000 0.506 253 A N 1.262 124.122 122.820 0.066 0.000 1.903 253 A HA 0.243 4.554 4.320 -0.016 0.000 0.213 253 A C 2.017 179.659 177.584 0.096 0.000 1.185 253 A CA 0.550 52.629 52.037 0.070 0.000 0.628 253 A CB -0.585 18.455 19.000 0.068 0.000 0.830 253 A HN 0.391 nan 8.150 nan 0.000 0.446 254 L N -0.177 121.136 121.223 0.150 0.000 2.353 254 L HA -0.109 4.221 4.340 -0.016 0.000 0.220 254 L C 2.714 179.723 176.870 0.231 0.000 1.133 254 L CA 1.223 56.208 54.840 0.243 0.000 0.798 254 L CB -0.384 41.911 42.059 0.394 0.000 0.922 254 L HN 0.413 nan 8.230 nan 0.000 0.445 255 A N -0.281 122.581 122.820 0.070 0.000 1.903 255 A HA -0.127 4.183 4.320 -0.016 0.000 0.213 255 A C 2.387 179.964 177.584 -0.010 0.000 1.185 255 A CA 1.096 53.097 52.037 -0.060 0.000 0.628 255 A CB -0.335 18.589 19.000 -0.127 0.000 0.830 255 A HN 0.316 nan 8.150 nan 0.000 0.446 256 R N 0.004 120.514 120.500 0.016 0.000 2.080 256 R HA -0.079 4.251 4.340 -0.016 0.000 0.236 256 R C 1.823 178.145 176.300 0.036 0.000 1.137 256 R CA 1.814 57.926 56.100 0.021 0.000 0.943 256 R CB -0.586 29.732 30.300 0.030 0.000 0.846 256 R HN 0.366 nan 8.270 nan 0.000 0.431 257 I N 0.400 121.005 120.570 0.058 0.000 2.226 257 I HA -0.207 3.954 4.170 -0.016 0.000 0.245 257 I C 2.039 178.200 176.117 0.074 0.000 1.100 257 I CA 1.728 63.070 61.300 0.070 0.000 1.374 257 I CB -0.767 37.284 38.000 0.085 0.000 1.057 257 I HN 0.346 nan 8.210 nan 0.000 0.413 258 S N -0.202 115.553 115.700 0.091 0.000 2.461 258 S HA -0.136 4.324 4.470 -0.016 0.000 0.228 258 S C 2.004 176.630 174.600 0.044 0.000 1.005 258 S CA 0.799 59.058 58.200 0.098 0.000 0.942 258 S CB -0.050 63.251 63.200 0.169 0.000 0.776 258 S HN 0.375 nan 8.310 nan 0.000 0.514 259 K N 0.546 120.957 120.400 0.018 0.000 2.167 259 K HA 0.104 4.414 4.320 -0.016 0.000 0.203 259 K C 2.093 178.697 176.600 0.008 0.000 1.052 259 K CA 0.891 57.176 56.287 -0.003 0.000 0.956 259 K CB -0.338 32.152 32.500 -0.016 0.000 0.735 259 K HN 0.344 nan 8.250 nan 0.000 0.451 260 A N 2.221 125.053 122.820 0.020 0.000 1.845 260 A HA -0.065 4.245 4.320 -0.016 0.000 0.215 260 A C 1.371 178.969 177.584 0.024 0.000 1.195 260 A CA 1.052 53.102 52.037 0.023 0.000 0.616 260 A CB -0.569 18.450 19.000 0.032 0.000 0.832 260 A HN 0.539 nan 8.150 nan 0.000 0.443 261 I N -1.288 119.302 120.570 0.033 0.000 2.496 261 I HA 0.401 4.561 4.170 -0.016 0.000 0.285 261 I C 0.702 176.834 176.117 0.026 0.000 1.080 261 I CA 0.379 61.699 61.300 0.033 0.000 1.404 261 I CB 1.281 39.310 38.000 0.047 0.000 1.403 261 I HN 0.630 nan 8.210 nan 0.000 0.539 262 L N 4.053 125.286 121.223 0.015 0.000 2.057 262 L HA -0.300 4.030 4.340 -0.016 0.000 0.489 262 L C 0.651 177.512 176.870 -0.015 0.000 0.713 262 L CA 1.642 56.482 54.840 0.000 0.000 3.232 262 L CB -1.262 40.799 42.059 0.003 0.000 0.661 262 L HN 0.782 nan 8.230 nan 0.000 0.772 263 N N 0.690 119.383 118.700 -0.011 0.000 2.463 263 N HA -0.003 4.727 4.740 -0.016 0.000 0.181 263 N C 0.078 175.582 175.510 -0.009 0.000 1.078 263 N CA 1.007 54.047 53.050 -0.017 0.000 0.902 263 N CB 0.331 38.809 38.487 -0.016 0.000 0.970 263 N HN 0.505 nan 8.380 nan 0.000 0.451 264 D N -0.048 120.352 120.400 -0.000 0.000 2.767 264 D HA -0.153 4.477 4.640 -0.016 0.000 0.239 264 D C -0.342 175.962 176.300 0.006 0.000 1.103 264 D CA 0.381 54.384 54.000 0.005 0.000 0.710 264 D CB -1.227 39.574 40.800 0.003 0.000 1.084 264 D HN 0.501 nan 8.370 nan 0.000 0.435 265 E N -0.203 120.002 120.200 0.009 0.000 2.511 265 E HA -0.038 4.302 4.350 -0.016 0.000 0.196 265 E C 0.414 177.021 176.600 0.012 0.000 1.066 265 E CA -0.054 56.352 56.400 0.010 0.000 0.871 265 E CB -0.160 29.548 29.700 0.012 0.000 0.863 265 E HN 0.342 nan 8.360 nan 0.000 0.520 266 N N 0.932 119.639 118.700 0.012 0.000 2.702 266 N HA -0.235 4.495 4.740 -0.016 0.000 0.261 266 N C -0.570 174.948 175.510 0.013 0.000 0.965 266 N CA 0.655 53.711 53.050 0.010 0.000 0.795 266 N CB -0.804 37.687 38.487 0.006 0.000 0.909 266 N HN 0.295 nan 8.380 nan 0.000 0.546 267 A N -0.782 122.049 122.820 0.019 0.000 2.251 267 A HA 0.670 4.981 4.320 -0.016 0.000 0.278 267 A C 0.288 177.891 177.584 0.031 0.000 1.206 267 A CA -0.226 51.828 52.037 0.028 0.000 0.822 267 A CB 0.906 19.925 19.000 0.032 0.000 1.187 267 A HN 0.163 nan 8.150 nan 0.000 0.504 268 V N 0.105 120.049 119.914 0.050 0.000 2.525 268 V HA 0.574 4.684 4.120 -0.016 0.000 0.299 268 V C -0.850 175.300 176.094 0.093 0.000 1.034 268 V CA -0.071 62.266 62.300 0.062 0.000 0.863 268 V CB 0.947 32.821 31.823 0.085 0.000 0.999 268 V HN 0.665 nan 8.190 nan 0.000 0.423 269 L N 6.990 128.250 121.223 0.062 0.000 2.565 269 L HA 0.484 4.814 4.340 -0.016 0.000 0.261 269 L C -2.750 174.122 176.870 0.003 0.000 0.932 269 L CA -1.485 53.399 54.840 0.073 0.000 0.878 269 L CB 3.593 45.688 42.059 0.061 0.000 1.333 269 L HN 0.399 nan 8.230 nan 0.000 0.409 270 P HA 0.346 nan 4.420 nan 0.000 0.271 270 P C -1.496 175.800 177.300 -0.006 0.000 1.226 270 P CA -0.118 62.947 63.100 -0.058 0.000 0.765 270 P CB 0.476 32.145 31.700 -0.052 0.000 0.835 271 L N 0.180 121.401 121.223 -0.004 0.000 2.905 271 L HA 0.320 4.650 4.340 -0.016 0.000 0.260 271 L C -0.088 176.819 176.870 0.062 0.000 0.933 271 L CA -0.842 54.018 54.840 0.034 0.000 1.034 271 L CB 0.395 42.484 42.059 0.050 0.000 1.550 271 L HN 0.225 nan 8.230 nan 0.000 0.480 272 S N 0.620 116.378 115.700 0.097 0.000 3.899 272 S HA 0.077 4.537 4.470 -0.016 0.000 0.465 272 S C 1.193 175.948 174.600 0.259 0.000 0.974 272 S CA 0.102 58.412 58.200 0.182 0.000 1.596 272 S CB -0.283 63.057 63.200 0.233 0.000 0.943 272 S HN 1.029 nan 8.310 nan 0.000 0.575 273 V N 0.245 120.212 119.914 0.088 0.000 2.391 273 V HA 0.316 4.427 4.120 -0.016 0.000 0.237 273 V C 1.117 177.023 176.094 -0.313 0.000 1.046 273 V CA 1.017 63.301 62.300 -0.026 0.000 1.053 273 V CB -1.333 30.460 31.823 -0.050 0.000 0.704 273 V HN 1.026 nan 8.190 nan 0.000 0.475 274 Y N -1.181 118.712 120.300 -0.677 0.000 3.587 274 Y HA 0.041 4.581 4.550 -0.017 0.000 0.368 274 Y C 0.227 175.850 175.900 -0.462 0.000 0.984 274 Y CA -0.218 57.331 58.100 -0.919 0.000 1.020 274 Y CB 0.071 37.878 38.460 -1.088 0.000 1.212 274 Y HN 0.168 nan 8.280 nan 0.000 0.432 275 M N 1.900 121.304 119.600 -0.327 0.000 3.988 275 M HA -0.274 4.197 4.480 -0.016 0.000 0.157 275 M C -0.349 175.759 176.300 -0.320 0.000 1.524 275 M CA 1.260 56.412 55.300 -0.248 0.000 1.079 275 M CB -0.984 31.552 32.600 -0.106 0.000 1.342 275 M HN 0.481 nan 8.290 nan 0.000 0.256 276 D N 1.111 121.339 120.400 -0.287 0.000 2.427 276 D HA 0.374 5.005 4.640 -0.016 0.000 0.224 276 D C 1.424 177.632 176.300 -0.154 0.000 1.157 276 D CA 1.168 55.016 54.000 -0.254 0.000 0.828 276 D CB 0.370 41.028 40.800 -0.238 0.000 0.974 276 D HN 0.994 nan 8.370 nan 0.000 0.498 277 G N 1.771 110.500 108.800 -0.118 0.000 2.130 277 G HA2 -0.272 3.679 3.960 -0.016 0.000 0.216 277 G HA3 -0.272 3.679 3.960 -0.016 0.000 0.216 277 G C 0.454 175.287 174.900 -0.112 0.000 0.999 277 G CA -0.380 44.675 45.100 -0.076 0.000 0.686 277 G HN 0.313 nan 8.290 nan 0.000 0.515 278 Q N -0.619 119.080 119.800 -0.169 0.000 2.938 278 Q HA 0.652 4.982 4.340 -0.016 0.000 0.343 278 Q C 0.385 176.094 176.000 -0.484 0.000 1.185 278 Q CA 0.080 55.708 55.803 -0.292 0.000 0.939 278 Q CB -0.066 28.492 28.738 -0.300 0.000 1.480 278 Q HN 0.777 nan 8.270 nan 0.000 0.442 279 Y N -2.855 117.412 120.300 -0.056 0.000 1.608 279 Y HA 0.087 4.627 4.550 -0.017 0.000 0.329 279 Y C 0.734 176.609 175.900 -0.041 0.000 1.570 279 Y CA -0.601 57.475 58.100 -0.040 0.000 1.063 279 Y CB -0.113 38.328 38.460 -0.032 0.000 5.051 279 Y HN 0.111 nan 8.280 nan 0.000 0.065 280 G N 0.464 109.380 108.800 0.193 0.000 5.129 280 G HA2 0.240 4.191 3.960 -0.016 0.000 0.253 280 G HA3 0.240 4.191 3.960 -0.016 0.000 0.253 280 G C 0.333 175.261 174.900 0.048 0.000 0.912 280 G CA 0.425 45.569 45.100 0.072 0.000 0.729 280 G HN 0.544 nan 8.290 nan 0.000 0.373 281 I N -1.359 119.254 120.570 0.072 0.000 3.427 281 I HA 0.135 4.296 4.170 -0.016 0.000 0.288 281 I C 0.716 176.853 176.117 0.034 0.000 1.249 281 I CA -0.475 60.850 61.300 0.042 0.000 1.421 281 I CB -0.405 37.629 38.000 0.058 0.000 1.086 281 I HN 0.113 nan 8.210 nan 0.000 0.448 282 N N 3.290 122.001 118.700 0.018 0.000 1.903 282 N HA -0.224 4.506 4.740 -0.016 0.000 0.309 282 N C -0.361 175.163 175.510 0.023 0.000 1.241 282 N CA 1.362 54.402 53.050 -0.016 0.000 0.802 282 N CB -0.042 38.406 38.487 -0.065 0.000 1.026 282 N HN 0.540 nan 8.380 nan 0.000 0.492 286 Y N 1.224 121.677 120.300 0.255 0.000 2.331 286 Y HA 0.868 5.407 4.550 -0.017 0.000 0.338 286 Y C 0.012 175.983 175.900 0.118 0.000 0.976 286 Y CA -0.500 57.709 58.100 0.182 0.000 1.137 286 Y CB 1.689 40.233 38.460 0.140 0.000 1.172 286 Y HN 0.656 nan 8.280 nan 0.000 0.478 287 I N 1.059 121.758 120.570 0.215 0.000 3.195 287 I HA 0.879 5.040 4.170 -0.016 0.000 0.313 287 I C -0.564 175.628 176.117 0.125 0.000 1.237 287 I CA -0.734 60.658 61.300 0.154 0.000 0.963 287 I CB 2.719 40.792 38.000 0.122 0.000 1.278 287 I HN 0.687 nan 8.210 nan 0.000 0.460 288 G N 1.122 109.981 108.800 0.099 0.000 2.687 288 G HA2 0.755 4.705 3.960 -0.016 0.000 0.291 288 G HA3 0.755 4.705 3.960 -0.016 0.000 0.291 288 G C -1.689 173.232 174.900 0.035 0.000 1.420 288 G CA -0.329 44.810 45.100 0.065 0.000 0.796 288 G HN 0.580 nan 8.290 nan 0.000 0.485 289 T N 0.526 115.071 114.554 -0.015 0.000 2.827 289 T HA 0.480 4.821 4.350 -0.016 0.000 0.328 289 T C -3.062 171.527 174.700 -0.184 0.000 1.598 289 T CA -0.631 61.428 62.100 -0.068 0.000 1.043 289 T CB 2.295 71.178 68.868 0.025 0.000 1.447 289 T HN 0.394 nan 8.240 nan 0.000 0.491 290 P HA 0.363 nan 4.420 nan 0.000 0.254 290 P C -1.064 176.110 177.300 -0.209 0.000 1.186 290 P CA 0.164 63.021 63.100 -0.405 0.000 0.868 290 P CB -0.394 30.907 31.700 -0.665 0.000 0.856 291 A N 3.618 126.360 122.820 -0.130 0.000 2.347 291 A HA 0.739 5.050 4.320 -0.016 0.000 0.301 291 A C -0.784 176.772 177.584 -0.047 0.000 1.163 291 A CA -0.646 51.341 52.037 -0.085 0.000 0.860 291 A CB 1.333 20.295 19.000 -0.063 0.000 1.367 291 A HN 0.242 nan 8.150 nan 0.000 0.461 292 V N 0.861 120.755 119.914 -0.033 0.000 2.407 292 V HA 0.461 4.572 4.120 -0.016 0.000 0.291 292 V C -0.973 175.121 176.094 0.001 0.000 1.018 292 V CA -0.167 62.125 62.300 -0.013 0.000 0.842 292 V CB 1.057 32.869 31.823 -0.018 0.000 0.996 292 V HN 0.718 nan 8.190 nan 0.000 0.426 293 I N 6.130 126.708 120.570 0.013 0.000 2.433 293 I HA 0.698 4.859 4.170 -0.016 0.000 0.292 293 I C -0.460 175.671 176.117 0.024 0.000 1.001 293 I CA 0.227 61.541 61.300 0.024 0.000 1.119 293 I CB 1.583 39.603 38.000 0.034 0.000 1.289 293 I HN 0.779 nan 8.210 nan 0.000 0.438 294 N N 5.863 124.578 118.700 0.025 0.000 2.831 294 N HA 0.398 5.128 4.740 -0.016 0.000 0.276 294 N C 0.545 176.071 175.510 0.026 0.000 1.416 294 N CA -0.658 52.405 53.050 0.022 0.000 0.799 294 N CB 1.068 39.565 38.487 0.016 0.000 1.554 294 N HN 0.553 nan 8.380 nan 0.000 0.541 295 R N 0.817 121.330 120.500 0.021 0.000 2.133 295 R HA -0.165 4.166 4.340 -0.016 0.000 0.245 295 R C 1.176 177.495 176.300 0.032 0.000 1.137 295 R CA 2.047 58.161 56.100 0.022 0.000 0.947 295 R CB -1.059 29.250 30.300 0.015 0.000 0.865 295 R HN 0.727 nan 8.270 nan 0.000 0.437 296 N N -0.671 118.049 118.700 0.033 0.000 2.104 296 N HA -0.099 4.631 4.740 -0.016 0.000 0.190 296 N C 1.043 176.588 175.510 0.059 0.000 1.024 296 N CA 1.062 54.138 53.050 0.042 0.000 0.853 296 N CB 0.058 38.566 38.487 0.036 0.000 1.008 296 N HN 0.439 nan 8.380 nan 0.000 0.424 297 G N 0.095 108.929 108.800 0.056 0.000 2.350 297 G HA2 0.049 3.999 3.960 -0.016 0.000 0.276 297 G HA3 0.049 3.999 3.960 -0.016 0.000 0.276 297 G C -1.639 173.293 174.900 0.052 0.000 1.313 297 G CA -0.755 44.387 45.100 0.069 0.000 0.903 297 G HN 0.090 nan 8.290 nan 0.000 0.490 298 I N 0.800 121.402 120.570 0.054 0.000 2.474 298 I HA 0.614 4.775 4.170 -0.016 0.000 0.287 298 I C -0.166 175.961 176.117 0.016 0.000 1.048 298 I CA 0.000 61.319 61.300 0.031 0.000 1.383 298 I CB 1.046 39.062 38.000 0.027 0.000 1.412 298 I HN 0.718 nan 8.210 nan 0.000 0.531 302 I N 3.704 124.213 120.570 -0.102 0.000 2.330 302 I HA 0.285 4.445 4.170 -0.016 0.000 0.286 302 I C 0.192 176.211 176.117 -0.162 0.000 1.025 302 I CA -0.887 60.334 61.300 -0.131 0.000 1.197 302 I CB 1.061 38.970 38.000 -0.152 0.000 1.358 302 I HN 0.245 nan 8.210 nan 0.000 0.467 303 L N 6.716 127.847 121.223 -0.153 0.000 2.462 303 L HA 0.133 4.463 4.340 -0.016 0.000 0.272 303 L C 0.654 177.396 176.870 -0.214 0.000 1.166 303 L CA 0.549 55.294 54.840 -0.159 0.000 0.880 303 L CB -0.253 41.721 42.059 -0.141 0.000 1.142 303 L HN 0.732 nan 8.230 nan 0.000 0.473 304 E N 3.052 123.117 120.200 -0.224 0.000 2.207 304 E HA 0.681 5.021 4.350 -0.016 0.000 0.270 304 E C -1.247 175.289 176.600 -0.108 0.000 0.927 304 E CA -0.874 55.345 56.400 -0.301 0.000 0.799 304 E CB 2.021 31.416 29.700 -0.507 0.000 1.172 304 E HN 0.341 nan 8.360 nan 0.000 0.404 305 I N 2.775 123.369 120.570 0.039 0.000 2.406 305 I HA 0.271 4.432 4.170 -0.016 0.000 0.290 305 I C -2.277 173.951 176.117 0.185 0.000 0.999 305 I CA -2.654 58.724 61.300 0.129 0.000 1.124 305 I CB 1.775 39.880 38.000 0.175 0.000 1.289 305 I HN 0.451 nan 8.210 nan 0.000 0.441 306 P HA 0.130 nan 4.420 nan 0.000 0.263 306 P C 0.483 177.863 177.300 0.133 0.000 1.276 306 P CA 0.040 63.207 63.100 0.112 0.000 0.986 306 P CB 0.374 32.124 31.700 0.083 0.000 1.105 307 L N 2.744 124.045 121.223 0.131 0.000 2.554 307 L HA -0.032 4.299 4.340 -0.016 0.000 0.226 307 L C 1.571 178.517 176.870 0.126 0.000 1.137 307 L CA 1.529 56.451 54.840 0.136 0.000 0.863 307 L CB -0.495 41.620 42.059 0.093 0.000 0.985 307 L HN 0.629 nan 8.230 nan 0.000 0.451 308 T N -6.242 108.374 114.554 0.102 0.000 13.920 308 T HA -0.260 4.081 4.350 -0.016 0.000 0.415 308 T C 0.760 175.502 174.700 0.069 0.000 1.476 308 T CA 0.383 62.540 62.100 0.095 0.000 2.399 308 T CB -1.086 67.851 68.868 0.116 0.000 2.712 308 T HN 0.068 nan 8.240 nan 0.000 0.273 309 D N -0.528 119.917 120.400 0.075 0.000 1.943 309 D HA 0.211 4.841 4.640 -0.016 0.000 0.555 309 D C 0.946 177.294 176.300 0.081 0.000 0.861 309 D CA 0.882 54.916 54.000 0.057 0.000 1.048 309 D CB -0.195 40.636 40.800 0.052 0.000 1.518 309 D HN 0.829 nan 8.370 nan 0.000 0.494 310 H N 0.790 119.853 119.070 -0.012 0.000 2.418 310 H HA 0.256 4.802 4.556 -0.017 0.000 0.300 310 H C 1.098 176.363 175.328 -0.105 0.000 1.041 310 H CA 1.019 57.047 56.048 -0.033 0.000 1.364 310 H CB 0.432 30.196 29.762 0.004 0.000 1.439 310 H HN -0.065 nan 8.280 nan 0.000 0.540 311 E N 0.167 120.430 120.200 0.105 0.000 2.418 311 E HA -0.139 4.201 4.350 -0.016 0.000 0.197 311 E C 1.674 178.010 176.600 -0.440 0.000 1.026 311 E CA 0.658 56.966 56.400 -0.153 0.000 0.862 311 E CB 0.239 30.095 29.700 0.260 0.000 0.799 311 E HN 0.567 nan 8.360 nan 0.000 0.518 312 E N 1.592 121.652 120.200 -0.233 0.000 2.046 312 E HA -0.162 4.178 4.350 -0.016 0.000 0.190 312 E C 1.680 178.079 176.600 -0.336 0.000 0.982 312 E CA 1.076 57.323 56.400 -0.254 0.000 0.800 312 E CB 0.181 29.816 29.700 -0.109 0.000 0.756 312 E HN 0.213 nan 8.360 nan 0.000 0.449 313 E N -0.052 119.971 120.200 -0.295 0.000 2.038 313 E HA -0.167 4.173 4.350 -0.016 0.000 0.195 313 E C 2.247 178.601 176.600 -0.411 0.000 1.000 313 E CA 1.417 57.641 56.400 -0.293 0.000 0.803 313 E CB -0.163 29.388 29.700 -0.248 0.000 0.750 313 E HN 0.161 nan 8.360 nan 0.000 0.448 314 S N 0.891 116.227 115.700 -0.607 0.000 2.383 314 S HA -0.214 4.246 4.470 -0.016 0.000 0.229 314 S C 1.887 176.052 174.600 -0.724 0.000 1.030 314 S CA 1.380 59.184 58.200 -0.661 0.000 1.002 314 S CB -0.187 62.544 63.200 -0.782 0.000 0.829 314 S HN 0.173 nan 8.310 nan 0.000 0.467 315 M N 1.676 120.639 119.600 -1.063 0.000 2.067 315 M HA -0.086 4.384 4.480 -0.016 0.000 0.260 315 M C 2.122 178.238 176.300 -0.307 0.000 1.069 315 M CA 1.646 56.562 55.300 -0.641 0.000 1.117 315 M CB -0.508 31.701 32.600 -0.652 0.000 1.334 315 M HN 0.217 nan 8.290 nan 0.000 0.407 316 Q N 0.148 119.762 119.800 -0.311 0.000 2.291 316 Q HA -0.187 4.144 4.340 -0.016 0.000 0.206 316 Q C 1.106 177.029 176.000 -0.127 0.000 0.976 316 Q CA 1.589 57.281 55.803 -0.186 0.000 0.875 316 Q CB -0.055 28.580 28.738 -0.172 0.000 0.927 316 Q HN 0.676 nan 8.270 nan 0.000 0.450 317 K N -1.920 118.393 120.400 -0.145 0.000 2.373 317 K HA 0.256 4.566 4.320 -0.016 0.000 0.202 317 K C 1.197 177.767 176.600 -0.050 0.000 1.025 317 K CA 0.081 56.315 56.287 -0.088 0.000 1.115 317 K CB 0.786 33.230 32.500 -0.094 0.000 0.858 317 K HN -0.114 nan 8.250 nan 0.000 0.525 318 S N 1.621 117.295 115.700 -0.043 0.000 2.339 318 S HA 0.072 4.532 4.470 -0.016 0.000 0.213 318 S C 1.938 176.550 174.600 0.021 0.000 1.033 318 S CA 0.717 58.929 58.200 0.021 0.000 0.950 318 S CB -0.065 63.182 63.200 0.077 0.000 0.893 318 S HN 0.501 nan 8.310 nan 0.000 0.492 319 A N 0.715 123.541 122.820 0.010 0.000 2.272 319 A HA -0.010 4.300 4.320 -0.016 0.000 0.213 319 A C 1.977 179.566 177.584 0.008 0.000 1.183 319 A CA 1.540 53.588 52.037 0.018 0.000 0.719 319 A CB -0.501 18.500 19.000 0.002 0.000 0.771 319 A HN 0.420 nan 8.150 nan 0.000 0.484 320 S N -1.893 113.804 115.700 -0.004 0.000 2.499 320 S HA -0.007 4.453 4.470 -0.016 0.000 0.225 320 S C 1.898 176.497 174.600 -0.002 0.000 1.050 320 S CA 0.825 59.021 58.200 -0.007 0.000 0.928 320 S CB -0.096 63.093 63.200 -0.019 0.000 0.803 320 S HN 0.525 nan 8.310 nan 0.000 0.506 321 Q N 0.508 120.310 119.800 0.004 0.000 2.389 321 Q HA 0.331 4.662 4.340 -0.016 0.000 0.204 321 Q C -0.109 175.897 176.000 0.010 0.000 0.944 321 Q CA 0.490 56.298 55.803 0.008 0.000 0.908 321 Q CB 0.122 28.869 28.738 0.016 0.000 1.002 321 Q HN 0.507 nan 8.270 nan 0.000 0.493 322 L N 0.374 121.605 121.223 0.014 0.000 2.325 322 L HA 0.297 4.628 4.340 -0.016 0.000 0.279 322 L C 0.409 177.276 176.870 -0.006 0.000 1.054 322 L CA -0.253 54.589 54.840 0.004 0.000 0.804 322 L CB 1.133 43.206 42.059 0.023 0.000 1.200 322 L HN 0.181 nan 8.230 nan 0.000 0.436 323 K N 0.584 120.967 120.400 -0.029 0.000 3.436 323 K HA -0.123 4.187 4.320 -0.016 0.000 0.260 323 K C 0.880 177.468 176.600 -0.021 0.000 1.281 323 K CA 1.089 57.360 56.287 -0.027 0.000 0.925 323 K CB -0.584 31.914 32.500 -0.003 0.000 1.495 323 K HN 0.781 nan 8.250 nan 0.000 0.528 324 K N -0.179 120.209 120.400 -0.020 0.000 2.474 324 K HA 0.138 4.448 4.320 -0.016 0.000 0.202 324 K C 1.238 177.825 176.600 -0.021 0.000 1.248 324 K CA 0.672 56.950 56.287 -0.017 0.000 0.946 324 K CB 0.634 33.129 32.500 -0.008 0.000 1.102 324 K HN -0.013 nan 8.250 nan 0.000 0.541 325 V N 1.483 121.383 119.914 -0.023 0.000 3.541 325 V HA 0.007 4.117 4.120 -0.016 0.000 0.267 325 V C 1.718 177.783 176.094 -0.049 0.000 1.213 325 V CA 0.497 62.781 62.300 -0.026 0.000 1.149 325 V CB -0.068 31.746 31.823 -0.015 0.000 0.822 325 V HN 0.135 nan 8.190 nan 0.000 0.462 326 L N -0.653 120.525 121.223 -0.076 0.000 2.463 326 L HA 0.161 4.491 4.340 -0.016 0.000 0.219 326 L C 2.139 178.923 176.870 -0.143 0.000 1.088 326 L CA 1.605 56.354 54.840 -0.152 0.000 0.849 326 L CB 0.082 42.007 42.059 -0.223 0.000 1.012 326 L HN 0.198 nan 8.230 nan 0.000 0.468 327 T N -1.530 112.975 114.554 -0.082 0.000 3.033 327 T HA 0.001 4.342 4.350 -0.016 0.000 0.248 327 T C 1.066 175.752 174.700 -0.024 0.000 1.040 327 T CA 0.653 62.726 62.100 -0.046 0.000 1.133 327 T CB 0.033 68.885 68.868 -0.027 0.000 0.895 327 T HN 0.205 nan 8.240 nan 0.000 0.465 328 D N 1.802 122.188 120.400 -0.023 0.000 2.378 328 D HA 0.141 4.771 4.640 -0.016 0.000 0.227 328 D C 0.484 176.776 176.300 -0.013 0.000 1.012 328 D CA 0.173 54.164 54.000 -0.014 0.000 0.905 328 D CB 0.160 40.953 40.800 -0.012 0.000 0.895 328 D HN 0.306 nan 8.370 nan 0.000 0.532 329 A N 0.111 122.920 122.820 -0.019 0.000 2.842 329 A HA 0.613 4.924 4.320 -0.016 0.000 0.339 329 A C 0.420 178.001 177.584 -0.005 0.000 1.177 329 A CA 0.060 52.089 52.037 -0.014 0.000 0.797 329 A CB 0.593 19.581 19.000 -0.020 0.000 1.094 329 A HN 0.060 nan 8.150 nan 0.000 0.474 330 A N 1.835 124.664 122.820 0.014 0.000 4.814 330 A HA -0.043 4.268 4.320 -0.016 0.000 0.135 330 A C 0.405 177.989 177.584 -0.001 0.000 1.253 330 A CA 0.156 52.198 52.037 0.007 0.000 1.220 330 A CB -2.076 16.926 19.000 0.003 0.000 0.789 330 A HN 1.712 nan 8.150 nan 0.000 0.637 331 K N 1.102 121.500 120.400 -0.003 0.000 2.476 331 K HA -0.014 4.296 4.320 -0.016 0.000 0.273 331 K C -0.223 176.368 176.600 -0.015 0.000 1.056 331 K CA 1.873 58.152 56.287 -0.013 0.000 1.150 331 K CB -0.702 31.786 32.500 -0.020 0.000 0.838 331 K HN 1.250 nan 8.250 nan 0.000 0.486 332 N N 2.667 121.357 118.700 -0.017 0.000 3.928 332 N HA -0.080 4.650 4.740 -0.016 0.000 0.105 332 N C -1.116 174.384 175.510 -0.017 0.000 0.878 332 N CA 0.413 53.453 53.050 -0.017 0.000 2.921 332 N CB -0.118 38.361 38.487 -0.014 0.000 1.365 332 N HN 0.770 nan 8.380 nan 0.000 0.796 333 D N -0.689 119.699 120.400 -0.020 0.000 4.016 333 D HA -0.238 4.392 4.640 -0.016 0.000 0.232 333 D C 0.927 177.216 176.300 -0.018 0.000 0.707 333 D CA 2.809 56.797 54.000 -0.021 0.000 0.860 333 D CB -0.416 40.370 40.800 -0.023 0.000 0.390 333 D HN 0.679 nan 8.370 nan 0.000 0.314 334 I N 0.000 120.560 120.570 -0.017 0.000 2.984 334 I HA 0.000 4.160 4.170 -0.016 0.000 0.288 334 I CA 0.000 nan 61.300 nan 0.000 1.566 334 I CB 0.000 nan 38.000 nan 0.000 1.214 334 I HN 0.000 nan 8.210 nan 0.000 0.494