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 1z5b_1_A DATA FIRST_RESID 4 DATA SEQUENCE KEKFTSLSPA EFFKRNPELA GFPNPARALY QTVRELIENS LDATDVHGIL DATA SEQUENCE PNIKITIDLI DDARQIYKVN VVDNGIGIPP QEVPNAFGRV LYSSKYVNRQ DATA SEQUENCE TRGMYGLGVK AAVLYSQMHQ DKPIEIETSP VNSKRIYTFK LKIDINKNEP DATA SEQUENCE IIVERGSVEN TRGFHGTSVA ISIPGDWPKA KSRIYEYIKR TYIITPYAEF DATA SEQUENCE IFKDPEGNVT YYPRLTNKIP KPPQEVKPHP YGVDREEIKI LINNLKRDYT DATA SEQUENCE IKEFLVNEFQ SIGDTTADKI LELAGLKPNK KVKNLTEEEI TRLVETFKKY DATA SEQUENCE EDFRSPSADS LSVIGEDLIE LGLKKIFNPD FAASITRKPK AYQGHPFIVE DATA SEQUENCE AGVAFGGSIP VGEEPIVLRY ANKIPLIYDE KSDVIWKVVE ELDWKRYGIE DATA SEQUENCE SDQYQMVVMV HLCSTKIPYK SAGKESIAEV EDIEKEIKNA LMEVARKLKQ DATA SEQUENCE YLSEKRKEQE AKKKLL 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 4 K HA 0.000 nan 4.320 nan 0.000 0.191 4 K C 0.000 176.588 176.600 -0.021 0.000 0.988 4 K CA 0.000 56.288 56.287 0.002 0.000 0.838 4 K CB 0.000 32.510 32.500 0.016 0.000 1.064 5 E N 3.135 123.316 120.200 -0.032 0.000 2.344 5 E HA 0.115 4.465 4.350 0.000 0.000 0.270 5 E C -0.811 175.722 176.600 -0.112 0.000 1.021 5 E CA 0.150 56.468 56.400 -0.136 0.000 0.887 5 E CB 0.867 30.435 29.700 -0.221 0.000 0.997 5 E HN 0.313 nan 8.360 nan 0.000 0.429 6 K N 2.876 123.170 120.400 -0.177 0.000 2.358 6 K HA 0.367 4.687 4.320 0.000 0.000 0.260 6 K C -0.621 175.894 176.600 -0.142 0.000 0.956 6 K CA -0.470 55.783 56.287 -0.057 0.000 0.834 6 K CB 1.006 33.496 32.500 -0.018 0.000 1.102 6 K HN 0.245 nan 8.250 nan 0.000 0.431 7 F N 1.897 121.847 119.950 0.001 0.000 2.411 7 F HA 0.265 4.792 4.527 0.000 0.000 0.350 7 F C 1.011 176.811 175.800 0.001 0.000 1.114 7 F CA -0.065 57.935 58.000 0.001 0.000 1.135 7 F CB 1.494 40.493 39.000 -0.001 0.000 1.120 7 F HN 0.511 nan 8.300 nan 0.000 0.495 8 T N -0.920 113.715 114.554 0.134 0.000 2.865 8 T HA 0.614 4.964 4.350 0.000 0.000 0.294 8 T C -0.726 174.018 174.700 0.074 0.000 1.119 8 T CA -0.992 61.160 62.100 0.086 0.000 1.007 8 T CB 1.723 70.616 68.868 0.042 0.000 1.225 8 T HN 0.464 nan 8.240 nan 0.000 0.515 9 S N -0.183 115.549 115.700 0.052 0.000 2.621 9 S HA 0.794 5.264 4.470 0.000 0.000 0.302 9 S C -0.960 173.660 174.600 0.033 0.000 1.093 9 S CA -0.922 57.301 58.200 0.038 0.000 1.017 9 S CB 0.346 63.563 63.200 0.029 0.000 1.077 9 S HN 0.661 nan 8.310 nan 0.000 0.517 10 L N 2.939 124.178 121.223 0.028 0.000 2.346 10 L HA 0.523 4.863 4.340 0.000 0.000 0.274 10 L C 0.473 177.363 176.870 0.032 0.000 1.007 10 L CA -0.864 54.001 54.840 0.041 0.000 0.818 10 L CB 2.140 44.246 42.059 0.079 0.000 1.284 10 L HN 0.822 nan 8.230 nan 0.000 0.424 11 S N 1.564 117.293 115.700 0.047 0.000 2.593 11 S HA 0.247 4.717 4.470 0.000 0.000 0.269 11 S C -1.910 172.744 174.600 0.090 0.000 1.334 11 S CA -0.860 57.374 58.200 0.056 0.000 1.015 11 S CB 1.016 64.251 63.200 0.059 0.000 0.912 11 S HN 0.430 nan 8.310 nan 0.000 0.541 12 P HA -0.059 nan 4.420 nan 0.000 0.216 12 P C 1.548 179.030 177.300 0.303 0.000 1.150 12 P CA 1.948 65.165 63.100 0.195 0.000 0.837 12 P CB -0.247 31.578 31.700 0.209 0.000 0.786 13 A N -0.008 122.939 122.820 0.213 0.000 1.877 13 A HA -0.232 4.088 4.320 0.000 0.000 0.216 13 A C 2.161 179.839 177.584 0.156 0.000 1.186 13 A CA 1.664 53.817 52.037 0.192 0.000 0.620 13 A CB -1.244 17.823 19.000 0.113 0.000 0.822 13 A HN 0.168 nan 8.150 nan 0.000 0.443 14 E N -1.405 118.864 120.200 0.115 0.000 2.118 14 E HA -0.198 4.152 4.350 0.000 0.000 0.195 14 E C 1.740 178.381 176.600 0.069 0.000 0.992 14 E CA 1.299 57.745 56.400 0.076 0.000 0.804 14 E CB -0.286 29.452 29.700 0.064 0.000 0.741 14 E HN 0.678 nan 8.360 nan 0.000 0.458 15 F N 0.423 120.321 119.950 -0.087 0.000 2.095 15 F HA -0.209 4.318 4.527 0.000 0.000 0.298 15 F C 1.707 177.316 175.800 -0.318 0.000 1.104 15 F CA 1.451 59.304 58.000 -0.246 0.000 1.232 15 F CB -0.176 38.586 39.000 -0.397 0.000 0.987 15 F HN -0.075 nan 8.300 nan 0.000 0.475 16 F N 0.342 120.287 119.950 -0.007 0.000 2.367 16 F HA 0.008 4.535 4.527 0.000 0.000 0.298 16 F C 2.385 178.126 175.800 -0.099 0.000 1.094 16 F CA 0.898 58.832 58.000 -0.110 0.000 1.409 16 F CB -0.783 38.224 39.000 0.010 0.000 1.064 16 F HN -0.124 nan 8.300 nan 0.000 0.528 17 K N 1.238 121.686 120.400 0.080 0.000 2.057 17 K HA -0.148 4.172 4.320 0.000 0.000 0.207 17 K C 2.066 178.653 176.600 -0.022 0.000 1.049 17 K CA 1.360 57.662 56.287 0.025 0.000 0.931 17 K CB -0.164 32.343 32.500 0.013 0.000 0.714 17 K HN 0.208 nan 8.250 nan 0.000 0.440 18 R N 0.223 120.676 120.500 -0.078 0.000 2.115 18 R HA 0.010 4.350 4.340 0.000 0.000 0.230 18 R C 0.398 176.619 176.300 -0.132 0.000 1.111 18 R CA 0.996 57.035 56.100 -0.102 0.000 0.976 18 R CB -0.000 30.226 30.300 -0.123 0.000 0.870 18 R HN 0.198 nan 8.270 nan 0.000 0.445 19 N N 0.307 118.876 118.700 -0.217 0.000 2.757 19 N HA 0.119 4.859 4.740 0.000 0.000 0.296 19 N C -2.290 173.189 175.510 -0.052 0.000 1.874 19 N CA -0.927 51.995 53.050 -0.212 0.000 0.885 19 N CB 1.455 39.654 38.487 -0.480 0.000 1.242 19 N HN 0.068 nan 8.380 nan 0.000 0.488 20 P HA -0.137 nan 4.420 nan 0.000 0.223 20 P C 1.294 178.701 177.300 0.179 0.000 1.151 20 P CA 1.059 64.258 63.100 0.164 0.000 0.787 20 P CB 0.392 32.226 31.700 0.224 0.000 0.788 21 E N 0.985 121.244 120.200 0.099 0.000 2.209 21 E HA -0.160 4.190 4.350 0.000 0.000 0.196 21 E C 1.919 178.550 176.600 0.051 0.000 0.993 21 E CA 0.932 57.363 56.400 0.051 0.000 0.819 21 E CB -1.319 28.391 29.700 0.017 0.000 0.745 21 E HN 0.322 nan 8.360 nan 0.000 0.477 22 L N 0.282 121.558 121.223 0.088 0.000 2.291 22 L HA 0.015 4.355 4.340 0.000 0.000 0.214 22 L C 2.268 179.236 176.870 0.163 0.000 1.120 22 L CA 0.976 55.895 54.840 0.132 0.000 0.799 22 L CB -0.212 41.947 42.059 0.166 0.000 0.925 22 L HN 0.164 nan 8.230 nan 0.000 0.446 23 A N -0.822 122.103 122.820 0.176 0.000 2.430 23 A HA 0.458 4.778 4.320 0.000 0.000 0.243 23 A C 1.413 179.062 177.584 0.108 0.000 1.254 23 A CA 0.483 52.580 52.037 0.101 0.000 0.914 23 A CB 0.110 19.130 19.000 0.034 0.000 0.998 23 A HN 0.410 nan 8.150 nan 0.000 0.515 24 G N -1.272 107.523 108.800 -0.007 0.000 2.142 24 G HA2 -0.231 3.729 3.960 0.000 0.000 0.225 24 G HA3 -0.231 3.729 3.960 0.000 0.000 0.225 24 G C -0.126 174.449 174.900 -0.542 0.000 1.015 24 G CA 0.122 45.060 45.100 -0.271 0.000 0.716 24 G HN 0.455 nan 8.290 nan 0.000 0.508 25 F N 0.431 120.254 119.950 -0.212 0.000 2.627 25 F HA 0.348 4.875 4.527 0.000 0.000 0.329 25 F C -0.814 174.852 175.800 -0.224 0.000 1.378 25 F CA -1.590 56.202 58.000 -0.347 0.000 1.134 25 F CB 1.471 40.200 39.000 -0.452 0.000 1.229 25 F HN 0.039 nan 8.300 nan 0.000 0.537 26 P HA 0.027 nan 4.420 nan 0.000 0.230 26 P C -0.674 176.636 177.300 0.018 0.000 1.168 26 P CA 0.872 63.965 63.100 -0.012 0.000 0.793 26 P CB 0.438 32.102 31.700 -0.059 0.000 0.851 27 N N -2.954 115.729 118.700 -0.028 0.000 2.823 27 N HA 0.278 5.018 4.740 0.000 0.000 0.251 27 N C -2.858 172.663 175.510 0.019 0.000 1.392 27 N CA -1.808 51.257 53.050 0.025 0.000 0.864 27 N CB 0.202 38.690 38.487 0.001 0.000 1.481 27 N HN -0.418 nan 8.380 nan 0.000 0.508 28 P HA -0.036 nan 4.420 nan 0.000 0.218 28 P C 0.946 178.278 177.300 0.052 0.000 1.149 28 P CA 1.840 65.024 63.100 0.139 0.000 0.817 28 P CB 0.026 31.817 31.700 0.152 0.000 0.785 29 A N 0.171 123.000 122.820 0.016 0.000 1.858 29 A HA -0.208 4.112 4.320 0.000 0.000 0.216 29 A C 2.429 179.992 177.584 -0.034 0.000 1.190 29 A CA 1.962 53.995 52.037 -0.007 0.000 0.617 29 A CB -1.100 17.893 19.000 -0.011 0.000 0.827 29 A HN 0.007 nan 8.150 nan 0.000 0.443 30 R N 0.190 120.626 120.500 -0.105 0.000 2.092 30 R HA 0.058 4.398 4.340 0.000 0.000 0.231 30 R C 2.068 178.184 176.300 -0.307 0.000 1.119 30 R CA 1.811 57.768 56.100 -0.238 0.000 0.970 30 R CB -0.883 29.187 30.300 -0.384 0.000 0.864 30 R HN 0.375 nan 8.270 nan 0.000 0.440 31 A N 0.635 123.256 122.820 -0.333 0.000 1.902 31 A HA -0.117 4.203 4.320 0.000 0.000 0.217 31 A C 2.045 179.506 177.584 -0.205 0.000 1.181 31 A CA 1.513 53.273 52.037 -0.463 0.000 0.623 31 A CB -0.728 17.999 19.000 -0.455 0.000 0.818 31 A HN 0.374 nan 8.150 nan 0.000 0.443 32 L N -1.503 119.688 121.223 -0.054 0.000 2.017 32 L HA -0.139 4.201 4.340 0.000 0.000 0.208 32 L C 2.348 179.199 176.870 -0.032 0.000 1.073 32 L CA 2.505 57.345 54.840 0.001 0.000 0.745 32 L CB -0.959 41.090 42.059 -0.017 0.000 0.894 32 L HN 0.544 nan 8.230 nan 0.000 0.432 33 Y N 0.010 120.212 120.300 -0.163 0.000 2.114 33 Y HA -0.363 4.187 4.550 0.000 0.000 0.282 33 Y C 2.740 178.448 175.900 -0.321 0.000 1.165 33 Y CA 2.356 60.336 58.100 -0.199 0.000 1.148 33 Y CB -0.355 38.028 38.460 -0.127 0.000 0.972 33 Y HN 0.395 nan 8.280 nan 0.000 0.504 34 Q N -0.038 119.542 119.800 -0.366 0.000 2.084 34 Q HA -0.131 4.209 4.340 0.000 0.000 0.202 34 Q C 2.173 177.915 176.000 -0.431 0.000 0.978 34 Q CA 2.590 58.043 55.803 -0.584 0.000 0.844 34 Q CB -0.579 27.560 28.738 -0.998 0.000 0.898 34 Q HN 0.520 nan 8.270 nan 0.000 0.426 35 T N -0.416 114.000 114.554 -0.231 0.000 2.708 35 T HA -0.119 4.231 4.350 0.000 0.000 0.266 35 T C 1.775 176.410 174.700 -0.107 0.000 1.037 35 T CA 1.404 63.503 62.100 -0.003 0.000 1.146 35 T CB -0.405 68.546 68.868 0.138 0.000 0.865 35 T HN 0.094 nan 8.240 nan 0.000 0.435 36 V N 2.748 122.539 119.914 -0.206 0.000 2.255 36 V HA -0.272 3.848 4.120 0.000 0.000 0.247 36 V C 2.672 178.537 176.094 -0.381 0.000 1.051 36 V CA 2.323 64.469 62.300 -0.257 0.000 1.018 36 V CB -0.695 30.944 31.823 -0.307 0.000 0.641 36 V HN 0.572 nan 8.190 nan 0.000 0.445 37 R N 0.194 120.282 120.500 -0.687 0.000 2.092 37 R HA -0.103 4.237 4.340 0.000 0.000 0.231 37 R C 1.996 178.082 176.300 -0.357 0.000 1.119 37 R CA 1.465 57.071 56.100 -0.824 0.000 0.970 37 R CB -0.572 28.800 30.300 -1.546 0.000 0.864 37 R HN 0.399 nan 8.270 nan 0.000 0.440 38 E N 1.506 121.548 120.200 -0.264 0.000 2.085 38 E HA -0.142 4.208 4.350 0.000 0.000 0.194 38 E C 2.194 178.776 176.600 -0.030 0.000 0.994 38 E CA 1.263 57.603 56.400 -0.100 0.000 0.801 38 E CB -0.186 29.501 29.700 -0.022 0.000 0.743 38 E HN 0.436 nan 8.360 nan 0.000 0.453 39 L N 0.391 121.602 121.223 -0.019 0.000 2.056 39 L HA -0.127 4.213 4.340 0.000 0.000 0.207 39 L C 2.591 179.493 176.870 0.053 0.000 1.078 39 L CA 0.767 55.633 54.840 0.043 0.000 0.749 39 L CB -0.383 41.712 42.059 0.059 0.000 0.901 39 L HN 0.073 nan 8.230 nan 0.000 0.433 40 I N -0.136 120.449 120.570 0.026 0.000 2.226 40 I HA -0.269 3.901 4.170 0.000 0.000 0.245 40 I C 2.414 178.606 176.117 0.124 0.000 1.100 40 I CA 1.342 62.701 61.300 0.099 0.000 1.374 40 I CB -0.205 37.868 38.000 0.122 0.000 1.057 40 I HN 0.270 nan 8.210 nan 0.000 0.413 41 E N 0.701 120.956 120.200 0.093 0.000 2.110 41 E HA -0.206 4.144 4.350 0.000 0.000 0.193 41 E C 1.903 178.546 176.600 0.072 0.000 0.988 41 E CA 1.131 57.587 56.400 0.094 0.000 0.804 41 E CB -0.061 29.677 29.700 0.064 0.000 0.745 41 E HN 0.420 nan 8.360 nan 0.000 0.458 42 N N 0.100 118.833 118.700 0.055 0.000 2.120 42 N HA -0.095 4.645 4.740 0.000 0.000 0.188 42 N C 1.820 177.378 175.510 0.079 0.000 1.024 42 N CA 1.057 54.137 53.050 0.050 0.000 0.852 42 N CB -0.316 38.199 38.487 0.047 0.000 1.003 42 N HN -0.028 nan 8.380 nan 0.000 0.424 43 S N 0.821 116.581 115.700 0.101 0.000 2.383 43 S HA 0.063 4.533 4.470 0.000 0.000 0.227 43 S C 2.071 176.735 174.600 0.108 0.000 1.026 43 S CA 0.525 58.790 58.200 0.109 0.000 0.981 43 S CB -0.125 63.147 63.200 0.118 0.000 0.818 43 S HN 0.241 nan 8.310 nan 0.000 0.472 44 L N 1.172 122.467 121.223 0.120 0.000 2.056 44 L HA -0.111 4.229 4.340 0.000 0.000 0.207 44 L C 2.032 178.973 176.870 0.118 0.000 1.078 44 L CA 1.037 55.952 54.840 0.126 0.000 0.749 44 L CB -0.571 41.577 42.059 0.149 0.000 0.901 44 L HN 0.171 nan 8.230 nan 0.000 0.433 45 D N 0.259 120.719 120.400 0.100 0.000 2.178 45 D HA -0.130 4.510 4.640 0.000 0.000 0.201 45 D C 2.049 178.425 176.300 0.126 0.000 0.980 45 D CA 1.329 55.382 54.000 0.087 0.000 0.842 45 D CB 0.090 40.922 40.800 0.053 0.000 0.948 45 D HN 0.294 nan 8.370 nan 0.000 0.472 46 A N -0.131 122.763 122.820 0.123 0.000 2.208 46 A HA 0.033 4.353 4.320 0.000 0.000 0.209 46 A C 1.964 179.641 177.584 0.154 0.000 1.161 46 A CA 1.529 53.648 52.037 0.136 0.000 0.782 46 A CB -0.185 18.868 19.000 0.087 0.000 0.816 46 A HN 0.348 nan 8.150 nan 0.000 0.477 47 T N -1.964 112.679 114.554 0.149 0.000 3.391 47 T HA 0.001 4.351 4.350 0.000 0.000 0.233 47 T C 1.490 176.274 174.700 0.140 0.000 0.960 47 T CA 0.763 62.946 62.100 0.138 0.000 1.342 47 T CB -0.682 68.252 68.868 0.110 0.000 1.124 47 T HN 0.353 nan 8.240 nan 0.000 0.396 48 D N 1.879 122.361 120.400 0.135 0.000 2.219 48 D HA -0.047 4.593 4.640 0.000 0.000 0.205 48 D C 1.957 178.266 176.300 0.016 0.000 0.970 48 D CA 0.539 54.599 54.000 0.100 0.000 0.851 48 D CB -0.988 39.938 40.800 0.211 0.000 0.943 48 D HN 0.358 nan 8.370 nan 0.000 0.488 49 V N 0.380 120.297 119.914 0.004 0.000 2.867 49 V HA -0.168 3.952 4.120 0.000 0.000 0.260 49 V C 1.346 177.222 176.094 -0.364 0.000 1.099 49 V CA 1.396 63.603 62.300 -0.154 0.000 1.122 49 V CB -0.782 30.947 31.823 -0.157 0.000 0.708 49 V HN 0.453 nan 8.190 nan 0.000 0.490 50 H N -0.932 118.133 119.070 -0.008 0.000 2.581 50 H HA 0.338 4.894 4.556 0.000 0.000 0.275 50 H C 1.749 177.059 175.328 -0.030 0.000 1.126 50 H CA 0.714 56.748 56.048 -0.023 0.000 1.097 50 H CB 0.704 30.450 29.762 -0.027 0.000 1.626 50 H HN 0.436 nan 8.280 nan 0.000 0.565 51 G N 1.662 110.474 108.800 0.020 0.000 2.148 51 G HA2 -0.272 3.688 3.960 0.000 0.000 0.254 51 G HA3 -0.272 3.688 3.960 0.000 0.000 0.254 51 G C 0.209 175.116 174.900 0.012 0.000 0.981 51 G CA 0.064 45.157 45.100 -0.012 0.000 0.670 51 G HN 0.341 nan 8.290 nan 0.000 0.528 52 I N 1.186 121.788 120.570 0.053 0.000 2.342 52 I HA 0.324 4.494 4.170 0.000 0.000 0.291 52 I C 1.047 177.218 176.117 0.090 0.000 1.010 52 I CA -0.891 60.453 61.300 0.073 0.000 1.308 52 I CB 1.211 39.272 38.000 0.102 0.000 1.400 52 I HN -0.052 nan 8.210 nan 0.000 0.488 53 L N 8.884 130.160 121.223 0.089 0.000 2.597 53 L HA 0.147 4.487 4.340 0.000 0.000 0.271 53 L C -2.136 174.789 176.870 0.093 0.000 1.157 53 L CA -1.518 53.399 54.840 0.128 0.000 0.928 53 L CB -0.396 41.727 42.059 0.105 0.000 1.216 53 L HN 0.273 nan 8.230 nan 0.000 0.481 54 P HA 0.116 nan 4.420 nan 0.000 0.276 54 P C -1.171 176.056 177.300 -0.121 0.000 1.235 54 P CA -0.180 62.907 63.100 -0.022 0.000 0.772 54 P CB 0.491 32.154 31.700 -0.063 0.000 0.871 55 N N 2.808 121.455 118.700 -0.088 0.000 2.569 55 N HA 0.435 5.175 4.740 0.000 0.000 0.254 55 N C -0.826 174.642 175.510 -0.069 0.000 1.004 55 N CA -0.399 52.597 53.050 -0.089 0.000 0.904 55 N CB 0.925 39.408 38.487 -0.007 0.000 1.165 55 N HN 0.289 nan 8.380 nan 0.000 0.513 56 I N 1.833 122.318 120.570 -0.141 0.000 2.433 56 I HA 0.337 4.507 4.170 0.000 0.000 0.292 56 I C -0.391 175.799 176.117 0.122 0.000 1.001 56 I CA -0.709 60.591 61.300 0.000 0.000 1.119 56 I CB 1.631 39.641 38.000 0.017 0.000 1.289 56 I HN 0.192 nan 8.210 nan 0.000 0.438 57 K N 6.803 127.289 120.400 0.143 0.000 2.358 57 K HA 0.667 4.987 4.320 0.000 0.000 0.260 57 K C -1.282 175.422 176.600 0.173 0.000 0.956 57 K CA -0.389 55.999 56.287 0.168 0.000 0.834 57 K CB 2.126 34.702 32.500 0.127 0.000 1.102 57 K HN 0.385 nan 8.250 nan 0.000 0.431 58 I N 2.302 123.007 120.570 0.225 0.000 2.389 58 I HA 0.267 4.437 4.170 0.000 0.000 0.288 58 I C -0.181 176.108 176.117 0.288 0.000 0.999 58 I CA -0.451 60.983 61.300 0.224 0.000 1.129 58 I CB 2.065 40.164 38.000 0.165 0.000 1.288 58 I HN 0.593 nan 8.210 nan 0.000 0.444 59 T N 4.264 118.926 114.554 0.181 0.000 2.863 59 T HA 0.827 5.177 4.350 0.000 0.000 0.285 59 T C -0.590 174.170 174.700 0.100 0.000 1.009 59 T CA -0.654 61.517 62.100 0.119 0.000 0.989 59 T CB 1.525 70.422 68.868 0.048 0.000 1.004 59 T HN 0.313 nan 8.240 nan 0.000 0.455 60 I N 2.399 122.989 120.570 0.032 0.000 2.447 60 I HA 0.413 4.583 4.170 0.000 0.000 0.287 60 I C -0.973 175.121 176.117 -0.038 0.000 1.023 60 I CA -0.814 60.495 61.300 0.015 0.000 1.083 60 I CB 1.817 39.800 38.000 -0.028 0.000 1.245 60 I HN 0.603 nan 8.210 nan 0.000 0.434 61 D N 6.499 126.924 120.400 0.041 0.000 2.362 61 D HA 0.354 4.994 4.640 0.000 0.000 0.247 61 D C -0.440 175.878 176.300 0.030 0.000 1.050 61 D CA -0.393 53.608 54.000 0.002 0.000 0.839 61 D CB 3.148 43.939 40.800 -0.015 0.000 1.283 61 D HN 0.372 nan 8.370 nan 0.000 0.477 62 L N 3.658 124.834 121.223 -0.079 0.000 2.385 62 L HA 0.055 4.395 4.340 0.000 0.000 0.281 62 L C 0.880 177.622 176.870 -0.214 0.000 1.106 62 L CA -0.345 54.298 54.840 -0.328 0.000 0.856 62 L CB 0.448 42.330 42.059 -0.296 0.000 1.186 62 L HN 0.331 nan 8.230 nan 0.000 0.453 63 I N 2.505 122.948 120.570 -0.211 0.000 2.585 63 I HA 0.080 4.250 4.170 0.000 0.000 0.254 63 I C 0.700 176.746 176.117 -0.119 0.000 1.129 63 I CA 0.997 62.227 61.300 -0.118 0.000 1.455 63 I CB -0.406 37.554 38.000 -0.068 0.000 1.111 63 I HN 0.553 nan 8.210 nan 0.000 0.433 64 D N 0.385 120.688 120.400 -0.162 0.000 2.479 64 D HA 0.061 4.701 4.640 0.000 0.000 0.246 64 D C 0.381 176.596 176.300 -0.141 0.000 1.336 64 D CA -0.155 53.775 54.000 -0.116 0.000 0.967 64 D CB 1.781 42.535 40.800 -0.075 0.000 1.275 64 D HN -0.110 nan 8.370 nan 0.000 0.577 65 D N 2.951 123.286 120.400 -0.109 0.000 2.084 65 D HA -0.114 4.526 4.640 0.000 0.000 0.194 65 D C 1.788 178.059 176.300 -0.048 0.000 0.990 65 D CA 1.710 55.658 54.000 -0.087 0.000 0.826 65 D CB 0.262 41.031 40.800 -0.051 0.000 0.971 65 D HN 0.442 nan 8.370 nan 0.000 0.453 66 A N 0.483 123.283 122.820 -0.033 0.000 1.883 66 A HA -0.159 4.162 4.320 0.000 0.000 0.217 66 A C 2.270 179.849 177.584 -0.008 0.000 1.186 66 A CA 1.555 53.584 52.037 -0.014 0.000 0.624 66 A CB -0.506 18.487 19.000 -0.012 0.000 0.822 66 A HN 0.265 nan 8.150 nan 0.000 0.444 67 R N -1.200 119.288 120.500 -0.019 0.000 2.299 67 R HA 0.046 4.386 4.340 0.000 0.000 0.197 67 R C -0.178 176.123 176.300 0.001 0.000 0.971 67 R CA 0.318 56.414 56.100 -0.007 0.000 1.030 67 R CB 0.086 30.380 30.300 -0.008 0.000 0.932 67 R HN 0.450 nan 8.270 nan 0.000 0.477 68 Q N 0.692 120.477 119.800 -0.025 0.000 2.451 68 Q HA -0.191 4.149 4.340 0.000 0.000 0.305 68 Q C -0.766 175.239 176.000 0.008 0.000 1.345 68 Q CA 0.892 56.687 55.803 -0.014 0.000 0.854 68 Q CB -1.213 27.607 28.738 0.138 0.000 1.162 68 Q HN 0.288 nan 8.270 nan 0.000 0.440 69 I N 0.972 121.480 120.570 -0.102 0.000 2.331 69 I HA 0.287 4.457 4.170 0.000 0.000 0.292 69 I C 0.485 176.508 176.117 -0.158 0.000 0.998 69 I CA -0.404 60.886 61.300 -0.018 0.000 1.267 69 I CB 0.466 38.463 38.000 -0.005 0.000 1.386 69 I HN 0.040 nan 8.210 nan 0.000 0.476 70 Y N 4.244 124.585 120.300 0.068 0.000 2.468 70 Y HA 0.433 4.983 4.550 0.000 0.000 0.342 70 Y C 0.362 176.295 175.900 0.055 0.000 1.021 70 Y CA -0.862 57.271 58.100 0.055 0.000 1.079 70 Y CB 2.031 40.539 38.460 0.079 0.000 1.226 70 Y HN 0.397 nan 8.280 nan 0.000 0.460 71 K N 2.122 122.629 120.400 0.178 0.000 2.293 71 K HA 0.592 4.912 4.320 0.000 0.000 0.267 71 K C -1.717 174.956 176.600 0.121 0.000 1.010 71 K CA -0.471 55.889 56.287 0.120 0.000 0.875 71 K CB 0.822 33.359 32.500 0.062 0.000 1.106 71 K HN 0.509 nan 8.250 nan 0.000 0.450 72 V N 5.062 125.047 119.914 0.119 0.000 2.383 72 V HA 0.238 4.358 4.120 0.000 0.000 0.275 72 V C -0.163 175.979 176.094 0.080 0.000 1.036 72 V CA -0.733 61.627 62.300 0.100 0.000 0.889 72 V CB 1.105 32.986 31.823 0.097 0.000 0.985 72 V HN 0.830 nan 8.190 nan 0.000 0.459 73 N N 3.947 122.692 118.700 0.076 0.000 2.399 73 N HA 0.570 5.310 4.740 0.000 0.000 0.280 73 N C -1.660 173.899 175.510 0.082 0.000 1.008 73 N CA -0.370 52.720 53.050 0.068 0.000 0.894 73 N CB 2.118 40.636 38.487 0.051 0.000 1.273 73 N HN 0.411 nan 8.380 nan 0.000 0.486 74 V N 3.511 123.476 119.914 0.084 0.000 2.448 74 V HA 0.460 4.580 4.120 0.000 0.000 0.295 74 V C -0.245 175.914 176.094 0.108 0.000 1.025 74 V CA -0.655 61.705 62.300 0.099 0.000 0.859 74 V CB 1.647 33.526 31.823 0.094 0.000 0.988 74 V HN 0.376 nan 8.190 nan 0.000 0.431 75 V N 4.607 124.591 119.914 0.116 0.000 2.604 75 V HA 0.671 4.791 4.120 0.000 0.000 0.305 75 V C -0.667 175.509 176.094 0.136 0.000 1.043 75 V CA -0.546 61.834 62.300 0.132 0.000 0.888 75 V CB 2.089 33.981 31.823 0.115 0.000 0.995 75 V HN 1.126 nan 8.190 nan 0.000 0.429 76 D N 1.849 122.340 120.400 0.152 0.000 2.559 76 D HA 0.365 5.005 4.640 0.000 0.000 0.250 76 D C -0.279 176.064 176.300 0.072 0.000 1.135 76 D CA -0.835 53.228 54.000 0.106 0.000 0.955 76 D CB 1.134 41.992 40.800 0.096 0.000 1.442 76 D HN 0.394 nan 8.370 nan 0.000 0.471 77 N N -0.191 118.512 118.700 0.005 0.000 2.546 77 N HA 0.245 4.985 4.740 0.000 0.000 0.286 77 N C 0.296 175.820 175.510 0.024 0.000 1.259 77 N CA -0.608 52.366 53.050 -0.128 0.000 0.939 77 N CB 0.459 38.867 38.487 -0.131 0.000 1.243 77 N HN 0.518 nan 8.380 nan 0.000 0.511 78 G N 0.554 109.390 108.800 0.060 0.000 2.535 78 G HA2 0.333 4.293 3.960 0.000 0.000 0.282 78 G HA3 0.333 4.293 3.960 0.000 0.000 0.282 78 G C 1.084 176.045 174.900 0.102 0.000 1.350 78 G CA -0.670 44.489 45.100 0.099 0.000 1.039 78 G HN 0.360 nan 8.290 nan 0.000 0.509 79 I N -1.664 118.895 120.570 -0.019 0.000 3.334 79 I HA 0.329 4.499 4.170 0.000 0.000 0.282 79 I C 1.219 177.299 176.117 -0.062 0.000 1.313 79 I CA 0.414 61.637 61.300 -0.129 0.000 1.396 79 I CB -1.089 36.718 38.000 -0.323 0.000 1.054 79 I HN 0.896 nan 8.210 nan 0.000 0.495 80 G N 2.037 110.842 108.800 0.008 0.000 2.752 80 G HA2 -0.214 3.746 3.960 0.000 0.000 0.234 80 G HA3 -0.214 3.746 3.960 0.000 0.000 0.234 80 G C -0.746 174.185 174.900 0.052 0.000 1.367 80 G CA -0.031 45.104 45.100 0.059 0.000 0.879 80 G HN 0.385 nan 8.290 nan 0.000 0.563 81 I N 0.919 121.547 120.570 0.096 0.000 2.533 81 I HA 0.424 4.594 4.170 0.000 0.000 0.290 81 I C -2.341 173.803 176.117 0.045 0.000 1.056 81 I CA -2.132 59.209 61.300 0.068 0.000 1.057 81 I CB 2.705 40.778 38.000 0.121 0.000 1.240 81 I HN 0.277 nan 8.210 nan 0.000 0.423 82 P HA 0.058 nan 4.420 nan 0.000 0.264 82 P C -1.945 175.304 177.300 -0.086 0.000 1.193 82 P CA -0.969 62.103 63.100 -0.048 0.000 0.763 82 P CB 0.068 31.747 31.700 -0.035 0.000 0.810 83 P HA -0.241 nan 4.420 nan 0.000 0.217 83 P C 1.342 178.622 177.300 -0.033 0.000 1.148 83 P CA 1.576 64.593 63.100 -0.139 0.000 0.828 83 P CB -0.153 31.193 31.700 -0.590 0.000 0.783 84 Q N -0.107 119.659 119.800 -0.057 0.000 2.291 84 Q HA -0.146 4.194 4.340 0.000 0.000 0.205 84 Q C 1.356 177.336 176.000 -0.033 0.000 0.970 84 Q CA 1.387 57.179 55.803 -0.018 0.000 0.876 84 Q CB -0.635 28.098 28.738 -0.009 0.000 0.935 84 Q HN 0.285 nan 8.270 nan 0.000 0.455 85 E N 0.620 120.798 120.200 -0.038 0.000 2.400 85 E HA 0.055 4.405 4.350 0.000 0.000 0.195 85 E C 2.209 178.772 176.600 -0.061 0.000 1.012 85 E CA 0.291 56.689 56.400 -0.003 0.000 0.875 85 E CB 0.237 29.971 29.700 0.056 0.000 0.859 85 E HN 0.170 nan 8.360 nan 0.000 0.498 86 V N 2.051 121.863 119.914 -0.169 0.000 2.287 86 V HA -0.216 3.904 4.120 0.000 0.000 0.248 86 V C -0.679 175.295 176.094 -0.200 0.000 1.053 86 V CA 2.143 64.303 62.300 -0.234 0.000 1.027 86 V CB -1.480 29.881 31.823 -0.770 0.000 0.646 86 V HN 0.171 nan 8.190 nan 0.000 0.447 87 P HA -0.103 nan 4.420 nan 0.000 0.215 87 P C 1.310 178.531 177.300 -0.131 0.000 1.157 87 P CA 1.437 64.436 63.100 -0.170 0.000 0.868 87 P CB -0.104 31.526 31.700 -0.116 0.000 0.788 88 N N -0.831 117.724 118.700 -0.241 0.000 2.270 88 N HA -0.059 4.681 4.740 0.000 0.000 0.181 88 N C 1.692 177.038 175.510 -0.274 0.000 1.016 88 N CA 1.302 54.078 53.050 -0.457 0.000 0.870 88 N CB -0.965 36.861 38.487 -1.101 0.000 0.979 88 N HN 0.031 nan 8.380 nan 0.000 0.431 89 A N -0.066 122.696 122.820 -0.098 0.000 1.908 89 A HA -0.072 4.248 4.320 0.000 0.000 0.218 89 A C 1.541 178.924 177.584 -0.335 0.000 1.181 89 A CA 1.180 53.143 52.037 -0.123 0.000 0.627 89 A CB -0.620 18.224 19.000 -0.261 0.000 0.818 89 A HN 0.261 nan 8.150 nan 0.000 0.445 90 F N -1.680 118.238 119.950 -0.053 0.000 2.721 90 F HA 0.324 4.851 4.527 0.000 0.000 0.301 90 F C 1.933 177.708 175.800 -0.041 0.000 1.096 90 F CA 0.539 58.514 58.000 -0.040 0.000 1.308 90 F CB 0.584 39.552 39.000 -0.053 0.000 1.086 90 F HN 0.273 nan 8.300 nan 0.000 0.587 91 G N -0.041 108.802 108.800 0.072 0.000 3.829 91 G HA2 0.184 4.144 3.960 0.000 0.000 0.279 91 G HA3 0.184 4.144 3.960 0.000 0.000 0.279 91 G C -0.028 174.865 174.900 -0.011 0.000 1.008 91 G CA -0.254 44.866 45.100 0.033 0.000 0.840 91 G HN 0.077 nan 8.290 nan 0.000 0.474 92 R N 1.025 121.505 120.500 -0.033 0.000 2.473 92 R HA 0.500 4.840 4.340 0.000 0.000 0.303 92 R C -0.897 175.445 176.300 0.069 0.000 1.002 92 R CA -0.334 55.752 56.100 -0.024 0.000 0.884 92 R CB 1.714 31.915 30.300 -0.165 0.000 1.173 92 R HN -0.062 nan 8.270 nan 0.000 0.464 93 V N 6.294 126.267 119.914 0.099 0.000 2.655 93 V HA 0.058 4.178 4.120 0.000 0.000 0.300 93 V C 1.000 177.213 176.094 0.199 0.000 1.044 93 V CA 0.083 62.469 62.300 0.142 0.000 1.095 93 V CB 0.717 32.654 31.823 0.189 0.000 0.952 93 V HN 0.927 nan 8.190 nan 0.000 0.485 94 L N 3.912 125.271 121.223 0.227 0.000 3.472 94 L HA -0.182 4.158 4.340 0.000 0.000 0.485 94 L C -0.878 176.235 176.870 0.406 0.000 1.312 94 L CA 0.256 55.285 54.840 0.315 0.000 0.869 94 L CB -1.740 40.466 42.059 0.245 0.000 1.687 94 L HN 0.770 nan 8.230 nan 0.000 0.853 95 Y N 0.328 120.721 120.300 0.156 0.000 2.361 95 Y HA 0.688 5.238 4.550 0.000 0.000 0.328 95 Y C -0.215 175.614 175.900 -0.119 0.000 1.044 95 Y CA -0.136 58.008 58.100 0.073 0.000 1.085 95 Y CB 2.019 40.489 38.460 0.016 0.000 1.194 95 Y HN 0.165 nan 8.280 nan 0.000 0.438 96 S N 1.934 117.282 115.700 -0.587 0.000 2.565 96 S HA 0.395 4.865 4.470 0.000 0.000 0.269 96 S C -0.307 173.900 174.600 -0.655 0.000 1.153 96 S CA -0.063 57.719 58.200 -0.696 0.000 0.835 96 S CB 0.981 63.443 63.200 -1.231 0.000 1.122 96 S HN 0.822 nan 8.310 nan 0.000 0.462 97 S N 1.561 117.000 115.700 -0.436 0.000 2.572 97 S HA 0.357 4.827 4.470 0.000 0.000 0.228 97 S C 0.380 174.838 174.600 -0.237 0.000 0.963 97 S CA -0.315 57.713 58.200 -0.286 0.000 0.939 97 S CB -0.288 62.813 63.200 -0.165 0.000 0.804 97 S HN 0.618 nan 8.310 nan 0.000 0.480 98 K N 0.141 120.327 120.400 -0.356 0.000 2.478 98 K HA 0.278 4.598 4.320 0.000 0.000 0.205 98 K C -0.287 176.237 176.600 -0.127 0.000 1.033 98 K CA -0.173 55.984 56.287 -0.216 0.000 1.091 98 K CB 0.157 32.540 32.500 -0.195 0.000 0.844 98 K HN 0.253 nan 8.250 nan 0.000 0.507 99 Y N 0.999 121.267 120.300 -0.054 0.000 2.544 99 Y HA -0.045 4.506 4.550 0.000 0.000 0.286 99 Y C 1.272 177.159 175.900 -0.020 0.000 1.141 99 Y CA -0.927 57.154 58.100 -0.033 0.000 1.299 99 Y CB -0.538 37.899 38.460 -0.038 0.000 1.030 99 Y HN -0.150 nan 8.280 nan 0.000 0.543 100 V N -0.289 119.684 119.914 0.099 0.000 2.963 100 V HA 0.058 4.178 4.120 0.000 0.000 0.306 100 V C 0.481 176.606 176.094 0.053 0.000 1.077 100 V CA -1.117 61.217 62.300 0.055 0.000 1.124 100 V CB 0.494 32.327 31.823 0.017 0.000 0.987 100 V HN 0.206 nan 8.190 nan 0.000 0.487 101 N N 3.475 122.204 118.700 0.048 0.000 2.434 101 N HA 0.282 5.022 4.740 0.000 0.000 0.273 101 N C -0.325 175.209 175.510 0.039 0.000 1.210 101 N CA 0.218 53.305 53.050 0.061 0.000 0.992 101 N CB -0.426 38.093 38.487 0.054 0.000 1.355 101 N HN 0.899 nan 8.380 nan 0.000 0.495 102 R N 1.944 122.463 120.500 0.032 0.000 2.644 102 R HA 0.097 4.437 4.340 0.000 0.000 0.257 102 R C -1.529 174.778 176.300 0.011 0.000 1.082 102 R CA -0.720 55.387 56.100 0.012 0.000 0.927 102 R CB 0.752 31.046 30.300 -0.010 0.000 1.258 102 R HN 0.434 nan 8.270 nan 0.000 0.459 103 Q N 3.205 123.014 119.800 0.016 0.000 2.300 103 Q HA 0.190 4.530 4.340 0.000 0.000 0.262 103 Q C -1.045 174.966 176.000 0.020 0.000 1.109 103 Q CA 0.408 56.226 55.803 0.026 0.000 0.905 103 Q CB 0.672 29.435 28.738 0.042 0.000 1.280 103 Q HN 0.678 nan 8.270 nan 0.000 0.426 104 T N 0.313 114.879 114.554 0.019 0.000 2.883 104 T HA 0.430 4.780 4.350 0.000 0.000 0.296 104 T C 0.616 175.340 174.700 0.041 0.000 1.117 104 T CA -0.960 61.153 62.100 0.021 0.000 1.006 104 T CB 1.428 70.291 68.868 -0.009 0.000 1.191 104 T HN 0.638 nan 8.240 nan 0.000 0.508 105 R N 0.552 121.085 120.500 0.054 0.000 2.066 105 R HA 0.165 4.505 4.340 0.000 0.000 0.232 105 R C 1.510 177.821 176.300 0.018 0.000 1.131 105 R CA 1.134 57.277 56.100 0.072 0.000 0.955 105 R CB -0.674 29.676 30.300 0.084 0.000 0.851 105 R HN 0.788 nan 8.270 nan 0.000 0.432 106 G N 0.365 109.152 108.800 -0.021 0.000 2.503 106 G HA2 0.319 4.279 3.960 0.000 0.000 0.257 106 G HA3 0.319 4.279 3.960 0.000 0.000 0.257 106 G C 0.512 175.336 174.900 -0.125 0.000 1.214 106 G CA -0.250 44.803 45.100 -0.079 0.000 0.839 106 G HN 0.361 nan 8.290 nan 0.000 0.559 107 M N -0.966 118.510 119.600 -0.206 0.000 1.837 107 M HA 0.262 4.742 4.480 0.000 0.000 0.365 107 M C 0.288 176.531 176.300 -0.094 0.000 0.826 107 M CA -0.042 55.125 55.300 -0.222 0.000 1.170 107 M CB 0.519 32.918 32.600 -0.335 0.000 2.310 107 M HN 0.393 nan 8.290 nan 0.000 0.814 108 Y N 2.284 122.649 120.300 0.109 0.000 2.503 108 Y HA 0.582 5.132 4.550 0.000 0.000 0.277 108 Y C 1.784 177.818 175.900 0.223 0.000 1.102 108 Y CA 0.717 58.934 58.100 0.195 0.000 1.261 108 Y CB 0.138 38.650 38.460 0.086 0.000 1.096 108 Y HN 0.537 nan 8.280 nan 0.000 0.546 109 G N 0.801 109.677 108.800 0.126 0.000 2.198 109 G HA2 -0.283 3.677 3.960 0.000 0.000 0.257 109 G HA3 -0.283 3.677 3.960 0.000 0.000 0.257 109 G C 0.598 175.549 174.900 0.085 0.000 1.042 109 G CA 0.754 45.868 45.100 0.023 0.000 0.791 109 G HN 0.402 nan 8.290 nan 0.000 0.502 110 L N -0.868 120.389 121.223 0.058 0.000 2.663 110 L HA 0.548 4.888 4.340 0.000 0.000 0.218 110 L C 2.489 179.317 176.870 -0.070 0.000 1.043 110 L CA 2.216 57.025 54.840 -0.053 0.000 0.876 110 L CB -0.760 41.191 42.059 -0.181 0.000 1.263 110 L HN 0.255 nan 8.230 nan 0.000 0.486 111 G N -0.034 108.759 108.800 -0.011 0.000 2.529 111 G HA2 -0.296 3.665 3.960 0.000 0.000 0.219 111 G HA3 -0.296 3.665 3.960 0.000 0.000 0.219 111 G C 1.548 176.469 174.900 0.036 0.000 1.177 111 G CA 1.433 46.548 45.100 0.025 0.000 0.773 111 G HN 0.277 nan 8.290 nan 0.000 0.573 112 V N 0.157 120.079 119.914 0.014 0.000 2.548 112 V HA -0.018 4.102 4.120 0.000 0.000 0.249 112 V C 2.838 178.959 176.094 0.046 0.000 1.055 112 V CA 2.434 64.771 62.300 0.063 0.000 1.065 112 V CB -0.231 31.650 31.823 0.097 0.000 0.681 112 V HN 0.288 nan 8.190 nan 0.000 0.462 113 K N 0.707 121.106 120.400 -0.002 0.000 2.097 113 K HA 0.003 4.324 4.320 0.000 0.000 0.206 113 K C 2.174 178.723 176.600 -0.086 0.000 1.049 113 K CA 1.522 57.802 56.287 -0.011 0.000 0.933 113 K CB -0.724 31.774 32.500 -0.003 0.000 0.717 113 K HN 0.539 nan 8.250 nan 0.000 0.442 114 A N 0.789 123.510 122.820 -0.165 0.000 1.933 114 A HA -0.089 4.231 4.320 0.000 0.000 0.218 114 A C 2.328 179.505 177.584 -0.677 0.000 1.175 114 A CA 1.882 53.705 52.037 -0.358 0.000 0.628 114 A CB -0.843 17.969 19.000 -0.314 0.000 0.814 114 A HN 0.297 nan 8.150 nan 0.000 0.444 115 A N -0.548 121.994 122.820 -0.463 0.000 1.930 115 A HA 0.028 4.348 4.320 0.000 0.000 0.217 115 A C 2.213 179.739 177.584 -0.097 0.000 1.175 115 A CA 1.687 53.539 52.037 -0.309 0.000 0.627 115 A CB -0.869 18.198 19.000 0.110 0.000 0.815 115 A HN 0.367 nan 8.150 nan 0.000 0.443 116 V N 0.237 120.125 119.914 -0.043 0.000 2.295 116 V HA -0.278 3.842 4.120 0.000 0.000 0.246 116 V C 2.582 178.662 176.094 -0.023 0.000 1.049 116 V CA 2.038 64.341 62.300 0.005 0.000 1.024 116 V CB -0.844 31.001 31.823 0.037 0.000 0.648 116 V HN 0.575 nan 8.190 nan 0.000 0.447 117 L N -1.442 119.745 121.223 -0.061 0.000 2.012 117 L HA -0.235 4.105 4.340 0.000 0.000 0.210 117 L C 2.506 179.350 176.870 -0.043 0.000 1.073 117 L CA 2.124 56.934 54.840 -0.050 0.000 0.748 117 L CB -0.807 41.228 42.059 -0.040 0.000 0.891 117 L HN 0.340 nan 8.230 nan 0.000 0.431 118 Y N 0.278 120.449 120.300 -0.215 0.000 2.165 118 Y HA -0.344 4.206 4.550 0.000 0.000 0.286 118 Y C 3.035 178.964 175.900 0.047 0.000 1.155 118 Y CA 1.724 59.772 58.100 -0.086 0.000 1.164 118 Y CB -0.371 37.968 38.460 -0.203 0.000 0.978 118 Y HN 0.125 nan 8.280 nan 0.000 0.513 119 S N -0.382 115.353 115.700 0.057 0.000 2.353 119 S HA -0.292 4.179 4.470 0.000 0.000 0.222 119 S C 1.944 176.518 174.600 -0.043 0.000 1.035 119 S CA 1.975 60.193 58.200 0.030 0.000 1.025 119 S CB -0.337 62.899 63.200 0.060 0.000 0.902 119 S HN 0.696 nan 8.310 nan 0.000 0.440 120 Q N -0.306 119.457 119.800 -0.062 0.000 2.224 120 Q HA 0.020 4.360 4.340 0.000 0.000 0.203 120 Q C 2.205 178.108 176.000 -0.163 0.000 0.970 120 Q CA 1.310 57.064 55.803 -0.081 0.000 0.865 120 Q CB -0.190 28.513 28.738 -0.058 0.000 0.922 120 Q HN 0.591 nan 8.270 nan 0.000 0.445 121 M N -0.739 118.692 119.600 -0.282 0.000 2.374 121 M HA -0.125 4.355 4.480 0.000 0.000 0.264 121 M C 1.050 176.908 176.300 -0.736 0.000 1.067 121 M CA 1.122 56.105 55.300 -0.528 0.000 1.103 121 M CB 0.229 32.425 32.600 -0.675 0.000 1.402 121 M HN 0.225 nan 8.290 nan 0.000 0.444 122 H N -1.714 117.246 119.070 -0.184 0.000 3.255 122 H HA 0.260 4.816 4.556 0.000 0.000 0.256 122 H C 0.062 175.332 175.328 -0.096 0.000 1.049 122 H CA 0.217 56.166 56.048 -0.166 0.000 1.202 122 H CB 0.528 30.125 29.762 -0.275 0.000 1.497 122 H HN 0.359 nan 8.280 nan 0.000 0.503 123 Q N 0.469 120.268 119.800 -0.001 0.000 2.831 123 Q HA 0.271 4.611 4.340 0.000 0.000 0.322 123 Q C -0.893 175.099 176.000 -0.013 0.000 0.923 123 Q CA -0.641 55.164 55.803 0.004 0.000 0.767 123 Q CB 0.825 29.576 28.738 0.023 0.000 1.469 123 Q HN 0.008 nan 8.270 nan 0.000 0.496 124 D N -1.741 118.656 120.400 -0.006 0.000 2.500 124 D HA 0.199 4.839 4.640 0.000 0.000 0.217 124 D C -0.475 175.824 176.300 -0.003 0.000 1.159 124 D CA -0.349 53.645 54.000 -0.009 0.000 0.828 124 D CB 0.490 41.284 40.800 -0.011 0.000 1.039 124 D HN 0.212 nan 8.370 nan 0.000 0.512 125 K N 2.448 122.850 120.400 0.003 0.000 2.234 125 K HA 0.298 4.618 4.320 0.000 0.000 0.282 125 K C -2.317 174.289 176.600 0.010 0.000 1.039 125 K CA -1.725 54.566 56.287 0.006 0.000 0.928 125 K CB 1.172 33.677 32.500 0.008 0.000 1.039 125 K HN 0.181 nan 8.250 nan 0.000 0.470 126 P HA 0.131 nan 4.420 nan 0.000 0.272 126 P C 0.176 177.484 177.300 0.013 0.000 1.230 126 P CA -0.463 62.644 63.100 0.013 0.000 0.788 126 P CB 0.344 32.053 31.700 0.015 0.000 0.949 127 I N -1.993 118.584 120.570 0.011 0.000 2.634 127 I HA 0.288 4.458 4.170 0.000 0.000 0.284 127 I C -0.102 175.999 176.117 -0.026 0.000 1.124 127 I CA -0.162 61.136 61.300 -0.004 0.000 1.417 127 I CB 0.168 38.165 38.000 -0.005 0.000 1.396 127 I HN 0.217 nan 8.210 nan 0.000 0.571 128 E N 6.408 126.584 120.200 -0.040 0.000 2.145 128 E HA 0.531 4.881 4.350 0.000 0.000 0.270 128 E C -1.039 175.507 176.600 -0.090 0.000 0.906 128 E CA -0.703 55.675 56.400 -0.037 0.000 0.761 128 E CB 2.051 31.742 29.700 -0.015 0.000 1.116 128 E HN 0.438 nan 8.360 nan 0.000 0.408 129 I N 2.689 123.208 120.570 -0.085 0.000 2.433 129 I HA 0.293 4.463 4.170 0.000 0.000 0.292 129 I C -0.084 176.066 176.117 0.055 0.000 1.001 129 I CA -0.722 60.497 61.300 -0.135 0.000 1.119 129 I CB 1.465 39.250 38.000 -0.358 0.000 1.289 129 I HN 0.529 nan 8.210 nan 0.000 0.438 130 E N 3.442 123.682 120.200 0.066 0.000 2.210 130 E HA 0.617 4.967 4.350 0.000 0.000 0.266 130 E C -0.803 175.931 176.600 0.223 0.000 0.883 130 E CA -0.640 55.843 56.400 0.138 0.000 0.761 130 E CB 3.007 32.743 29.700 0.061 0.000 1.156 130 E HN 0.475 nan 8.360 nan 0.000 0.412 131 T N 0.909 115.650 114.554 0.311 0.000 2.956 131 T HA 0.386 4.736 4.350 0.000 0.000 0.312 131 T C -1.645 173.299 174.700 0.406 0.000 1.151 131 T CA -0.559 61.752 62.100 0.351 0.000 1.024 131 T CB 1.661 70.707 68.868 0.296 0.000 1.140 131 T HN 0.287 nan 8.240 nan 0.000 0.473 132 S N 4.820 120.728 115.700 0.347 0.000 2.779 132 S HA 0.661 5.131 4.470 0.000 0.000 0.293 132 S C -2.872 171.825 174.600 0.161 0.000 1.150 132 S CA -1.244 57.135 58.200 0.299 0.000 1.057 132 S CB 1.139 64.537 63.200 0.331 0.000 1.021 132 S HN 0.463 nan 8.310 nan 0.000 0.485 133 P HA 0.070 nan 4.420 nan 0.000 0.270 133 P C -0.519 176.803 177.300 0.037 0.000 1.223 133 P CA -0.408 62.734 63.100 0.071 0.000 0.785 133 P CB 0.380 32.123 31.700 0.071 0.000 0.923 134 V N 3.577 123.459 119.914 -0.054 0.000 2.617 134 V HA -0.095 4.025 4.120 0.000 0.000 0.304 134 V C 1.104 177.179 176.094 -0.032 0.000 1.040 134 V CA 0.848 63.080 62.300 -0.114 0.000 1.149 134 V CB -0.926 30.758 31.823 -0.232 0.000 0.914 134 V HN 0.740 nan 8.190 nan 0.000 0.487 135 N N 1.426 120.124 118.700 -0.003 0.000 2.828 135 N HA -0.169 4.571 4.740 0.000 0.000 0.248 135 N C 0.523 176.065 175.510 0.053 0.000 1.044 135 N CA 1.360 54.424 53.050 0.023 0.000 0.851 135 N CB -0.910 37.580 38.487 0.004 0.000 1.136 135 N HN 0.768 nan 8.380 nan 0.000 0.572 136 S N 0.414 116.163 115.700 0.082 0.000 2.549 136 S HA 0.168 4.638 4.470 0.000 0.000 0.279 136 S C 1.352 176.008 174.600 0.093 0.000 1.321 136 S CA -0.240 58.034 58.200 0.123 0.000 1.054 136 S CB 0.749 64.073 63.200 0.206 0.000 0.899 136 S HN 0.051 nan 8.310 nan 0.000 0.497 137 K N 3.109 123.555 120.400 0.077 0.000 2.418 137 K HA 0.129 4.449 4.320 0.000 0.000 0.195 137 K C 0.268 176.855 176.600 -0.022 0.000 1.035 137 K CA 0.494 56.801 56.287 0.033 0.000 1.003 137 K CB 0.037 32.555 32.500 0.031 0.000 0.793 137 K HN 0.491 nan 8.250 nan 0.000 0.494 138 R N 0.362 120.814 120.500 -0.080 0.000 2.807 138 R HA 0.467 4.807 4.340 0.000 0.000 0.276 138 R C -0.211 175.909 176.300 -0.300 0.000 0.979 138 R CA -0.809 55.112 56.100 -0.299 0.000 0.928 138 R CB 1.169 31.072 30.300 -0.662 0.000 1.191 138 R HN -0.094 nan 8.270 nan 0.000 0.471 139 I N 2.421 122.834 120.570 -0.262 0.000 2.321 139 I HA 0.266 4.436 4.170 0.000 0.000 0.291 139 I C -0.579 175.385 176.117 -0.255 0.000 0.998 139 I CA -0.625 60.607 61.300 -0.114 0.000 1.227 139 I CB 0.565 38.557 38.000 -0.013 0.000 1.368 139 I HN 0.312 nan 8.210 nan 0.000 0.466 140 Y N 4.184 124.540 120.300 0.094 0.000 2.313 140 Y HA 0.426 4.976 4.550 0.000 0.000 0.332 140 Y C 0.916 176.834 175.900 0.031 0.000 1.071 140 Y CA -0.671 57.453 58.100 0.039 0.000 1.169 140 Y CB 1.346 39.911 38.460 0.175 0.000 1.192 140 Y HN 0.503 nan 8.280 nan 0.000 0.487 141 T N 0.190 114.712 114.554 -0.053 0.000 2.885 141 T HA 0.818 5.168 4.350 0.000 0.000 0.285 141 T C -1.064 173.441 174.700 -0.324 0.000 1.019 141 T CA -0.829 61.238 62.100 -0.056 0.000 1.010 141 T CB 1.166 69.994 68.868 -0.068 0.000 1.022 141 T HN 0.339 nan 8.240 nan 0.000 0.466 142 F N 0.089 120.040 119.950 0.001 0.000 2.608 142 F HA 0.550 5.078 4.527 0.000 0.000 0.309 142 F C -0.007 175.769 175.800 -0.041 0.000 1.103 142 F CA -1.059 56.933 58.000 -0.013 0.000 0.954 142 F CB 2.629 41.615 39.000 -0.024 0.000 1.267 142 F HN 0.437 nan 8.300 nan 0.000 0.444 143 K N 4.175 124.662 120.400 0.146 0.000 2.323 143 K HA 0.797 5.117 4.320 0.000 0.000 0.259 143 K C -1.394 175.260 176.600 0.090 0.000 0.947 143 K CA -0.641 55.694 56.287 0.079 0.000 0.819 143 K CB 2.369 34.891 32.500 0.036 0.000 1.109 143 K HN 0.505 nan 8.250 nan 0.000 0.429 144 L N 2.093 123.350 121.223 0.057 0.000 2.371 144 L HA 0.575 4.915 4.340 0.000 0.000 0.262 144 L C -0.480 176.411 176.870 0.034 0.000 1.006 144 L CA -1.011 53.861 54.840 0.053 0.000 0.818 144 L CB 2.253 44.338 42.059 0.044 0.000 1.354 144 L HN 0.475 nan 8.230 nan 0.000 0.415 145 K N 1.319 121.739 120.400 0.032 0.000 2.409 145 K HA 0.695 5.015 4.320 0.000 0.000 0.252 145 K C -1.422 175.192 176.600 0.022 0.000 1.036 145 K CA -0.857 55.444 56.287 0.022 0.000 0.871 145 K CB 2.886 35.395 32.500 0.013 0.000 1.374 145 K HN 0.370 nan 8.250 nan 0.000 0.459 146 I N 1.076 121.656 120.570 0.017 0.000 2.378 146 I HA 0.099 4.269 4.170 0.000 0.000 0.291 146 I C -0.513 175.611 176.117 0.012 0.000 0.992 146 I CA -0.652 60.659 61.300 0.017 0.000 1.154 146 I CB 1.611 39.624 38.000 0.022 0.000 1.315 146 I HN 0.477 nan 8.210 nan 0.000 0.448 147 D N 7.018 127.425 120.400 0.012 0.000 2.359 147 D HA 0.153 4.793 4.640 0.000 0.000 0.250 147 D C 1.027 177.338 176.300 0.017 0.000 1.264 147 D CA 0.213 54.219 54.000 0.011 0.000 0.911 147 D CB 0.842 41.648 40.800 0.010 0.000 1.056 147 D HN 0.442 nan 8.370 nan 0.000 0.499 148 I N 3.325 123.905 120.570 0.017 0.000 2.315 148 I HA -0.224 3.946 4.170 0.000 0.000 0.248 148 I C 2.422 178.558 176.117 0.032 0.000 1.117 148 I CA 0.392 61.709 61.300 0.028 0.000 1.404 148 I CB -0.232 37.779 38.000 0.019 0.000 1.071 148 I HN 0.486 nan 8.210 nan 0.000 0.419 149 N N 1.601 120.315 118.700 0.022 0.000 2.104 149 N HA -0.219 4.521 4.740 0.000 0.000 0.190 149 N C 1.620 177.146 175.510 0.026 0.000 1.024 149 N CA 1.501 54.565 53.050 0.023 0.000 0.853 149 N CB 0.096 38.592 38.487 0.016 0.000 1.008 149 N HN 0.377 nan 8.380 nan 0.000 0.424 150 K N 0.453 120.867 120.400 0.022 0.000 2.400 150 K HA 0.005 4.325 4.320 0.000 0.000 0.194 150 K C 0.296 176.911 176.600 0.025 0.000 1.033 150 K CA -0.125 56.174 56.287 0.020 0.000 1.021 150 K CB -0.004 32.504 32.500 0.013 0.000 0.808 150 K HN 0.153 nan 8.250 nan 0.000 0.505 151 N N 2.604 121.325 118.700 0.034 0.000 2.699 151 N HA -0.213 4.527 4.740 0.000 0.000 0.256 151 N C -1.392 174.129 175.510 0.019 0.000 0.993 151 N CA 1.070 54.145 53.050 0.042 0.000 0.759 151 N CB -0.894 37.631 38.487 0.064 0.000 0.906 151 N HN 0.576 nan 8.380 nan 0.000 0.541 152 E N -1.113 119.091 120.200 0.006 0.000 2.367 152 E HA 0.637 4.987 4.350 0.000 0.000 0.273 152 E C -3.072 173.521 176.600 -0.012 0.000 0.903 152 E CA -2.225 54.166 56.400 -0.016 0.000 0.764 152 E CB 2.204 31.893 29.700 -0.018 0.000 1.252 152 E HN 0.022 nan 8.360 nan 0.000 0.446 153 P HA 0.158 nan 4.420 nan 0.000 0.271 153 P C -0.500 176.804 177.300 0.006 0.000 1.218 153 P CA -0.059 63.035 63.100 -0.009 0.000 0.780 153 P CB 0.723 32.406 31.700 -0.028 0.000 0.901 154 I N 3.423 124.004 120.570 0.019 0.000 2.330 154 I HA 0.292 4.462 4.170 0.000 0.000 0.289 154 I C 0.608 176.752 176.117 0.046 0.000 1.001 154 I CA -0.771 60.545 61.300 0.027 0.000 1.193 154 I CB 0.905 38.917 38.000 0.021 0.000 1.345 154 I HN 0.135 nan 8.210 nan 0.000 0.461 155 I N 7.199 127.805 120.570 0.061 0.000 2.294 155 I HA 0.058 4.228 4.170 0.000 0.000 0.295 155 I C 1.166 177.324 176.117 0.069 0.000 1.098 155 I CA -0.030 61.330 61.300 0.099 0.000 1.277 155 I CB 0.911 38.994 38.000 0.138 0.000 1.434 155 I HN 0.474 nan 8.210 nan 0.000 0.498 156 V N 4.593 124.544 119.914 0.061 0.000 2.453 156 V HA -0.062 4.058 4.120 0.000 0.000 0.247 156 V C 0.845 176.956 176.094 0.028 0.000 1.048 156 V CA 1.384 63.706 62.300 0.036 0.000 1.049 156 V CB -0.445 31.396 31.823 0.029 0.000 0.672 156 V HN 0.785 nan 8.190 nan 0.000 0.457 157 E N -0.639 119.583 120.200 0.036 0.000 2.352 157 E HA 0.582 4.932 4.350 0.000 0.000 0.280 157 E C -1.008 175.578 176.600 -0.025 0.000 0.930 157 E CA -0.834 55.567 56.400 0.002 0.000 0.765 157 E CB 1.916 31.610 29.700 -0.009 0.000 1.219 157 E HN 0.468 nan 8.360 nan 0.000 0.434 158 R N 1.487 121.928 120.500 -0.099 0.000 2.668 158 R HA 0.862 5.202 4.340 0.000 0.000 0.272 158 R C -0.685 175.477 176.300 -0.231 0.000 1.019 158 R CA -0.956 54.975 56.100 -0.282 0.000 0.894 158 R CB 1.988 32.044 30.300 -0.406 0.000 1.228 158 R HN 0.491 nan 8.270 nan 0.000 0.460 159 G N -0.167 108.460 108.800 -0.287 0.000 2.721 159 G HA2 0.595 4.555 3.960 0.000 0.000 0.296 159 G HA3 0.595 4.555 3.960 0.000 0.000 0.296 159 G C -1.621 173.175 174.900 -0.173 0.000 1.383 159 G CA -0.607 44.387 45.100 -0.176 0.000 0.788 159 G HN 0.598 nan 8.290 nan 0.000 0.500 160 S N -1.761 113.855 115.700 -0.141 0.000 2.537 160 S HA 0.739 5.209 4.470 0.000 0.000 0.270 160 S C -1.670 172.829 174.600 -0.168 0.000 1.142 160 S CA -0.501 57.580 58.200 -0.198 0.000 0.870 160 S CB 1.967 65.047 63.200 -0.200 0.000 1.112 160 S HN 1.100 nan 8.310 nan 0.000 0.466 161 V N 2.648 122.445 119.914 -0.195 0.000 3.007 161 V HA 0.520 4.640 4.120 0.000 0.000 0.311 161 V C -0.309 175.701 176.094 -0.140 0.000 1.120 161 V CA -0.848 61.370 62.300 -0.137 0.000 0.980 161 V CB 2.032 33.789 31.823 -0.110 0.000 1.033 161 V HN 1.015 nan 8.190 nan 0.000 0.429 162 E N 2.373 122.516 120.200 -0.095 0.000 2.415 162 E HA 0.006 4.356 4.350 0.000 0.000 0.263 162 E C -0.236 176.331 176.600 -0.055 0.000 0.995 162 E CA 0.009 56.366 56.400 -0.072 0.000 0.915 162 E CB 0.355 30.027 29.700 -0.047 0.000 0.951 162 E HN 0.521 nan 8.360 nan 0.000 0.449 163 N N 2.838 121.517 118.700 -0.036 0.000 2.968 163 N HA -0.010 4.730 4.740 0.000 0.000 0.271 163 N C 0.362 175.888 175.510 0.026 0.000 1.174 163 N CA -0.015 53.042 53.050 0.013 0.000 1.096 163 N CB 0.237 38.755 38.487 0.051 0.000 1.403 163 N HN 0.431 nan 8.380 nan 0.000 0.522 164 T N -1.308 113.252 114.554 0.010 0.000 3.113 164 T HA 0.124 4.474 4.350 0.000 0.000 0.256 164 T C 1.101 175.816 174.700 0.025 0.000 1.131 164 T CA 0.449 62.556 62.100 0.011 0.000 1.074 164 T CB 0.156 69.021 68.868 -0.005 0.000 0.944 164 T HN 0.143 nan 8.240 nan 0.000 0.516 165 R N 0.588 121.114 120.500 0.043 0.000 2.472 165 R HA 0.377 4.717 4.340 0.000 0.000 0.279 165 R C 1.632 177.990 176.300 0.098 0.000 0.953 165 R CA 0.301 56.437 56.100 0.060 0.000 1.088 165 R CB -0.196 30.133 30.300 0.050 0.000 1.197 165 R HN 0.525 nan 8.270 nan 0.000 0.536 166 G N 2.365 111.228 108.800 0.105 0.000 2.258 166 G HA2 -0.341 3.619 3.960 0.000 0.000 0.274 166 G HA3 -0.341 3.619 3.960 0.000 0.000 0.274 166 G C 0.098 175.093 174.900 0.159 0.000 1.021 166 G CA 0.509 45.679 45.100 0.118 0.000 0.798 166 G HN 0.449 nan 8.290 nan 0.000 0.507 167 F N 2.199 122.162 119.950 0.020 0.000 2.602 167 F HA 0.473 5.000 4.527 0.000 0.000 0.367 167 F C 0.852 176.683 175.800 0.052 0.000 1.126 167 F CA 0.182 58.172 58.000 -0.017 0.000 1.321 167 F CB 0.422 39.406 39.000 -0.027 0.000 1.094 167 F HN 0.519 nan 8.300 nan 0.000 0.594 168 H N 3.076 121.649 119.070 -0.828 0.000 2.637 168 H HA 0.887 5.443 4.556 0.000 0.000 0.363 168 H C -0.116 174.501 175.328 -1.184 0.000 1.131 168 H CA -0.677 54.887 56.048 -0.806 0.000 1.183 168 H CB 1.532 31.098 29.762 -0.327 0.000 1.637 168 H HN 0.973 nan 8.280 nan 0.000 0.531 169 G N 0.463 108.887 108.800 -0.626 0.000 2.302 169 G HA2 0.352 4.312 3.960 0.000 0.000 0.276 169 G HA3 0.352 4.312 3.960 0.000 0.000 0.276 169 G C -1.384 173.562 174.900 0.078 0.000 1.316 169 G CA -0.415 44.523 45.100 -0.270 0.000 0.988 169 G HN 0.847 nan 8.290 nan 0.000 0.479 170 T N -0.028 114.655 114.554 0.215 0.000 2.952 170 T HA 0.674 5.025 4.350 0.000 0.000 0.305 170 T C -0.586 174.258 174.700 0.241 0.000 1.064 170 T CA 0.190 62.443 62.100 0.256 0.000 1.008 170 T CB 1.647 70.646 68.868 0.218 0.000 1.078 170 T HN 1.197 nan 8.240 nan 0.000 0.459 171 S N 2.068 117.882 115.700 0.190 0.000 2.454 171 S HA 0.747 5.217 4.470 0.000 0.000 0.306 171 S C -0.822 173.806 174.600 0.048 0.000 1.100 171 S CA -0.494 57.773 58.200 0.112 0.000 1.087 171 S CB 0.521 63.761 63.200 0.066 0.000 1.019 171 S HN 0.498 nan 8.310 nan 0.000 0.480 172 V N 3.700 123.641 119.914 0.044 0.000 2.531 172 V HA 0.840 4.960 4.120 0.000 0.000 0.301 172 V C -0.045 176.060 176.094 0.018 0.000 1.034 172 V CA -0.678 61.616 62.300 -0.010 0.000 0.865 172 V CB 1.236 33.091 31.823 0.053 0.000 0.995 172 V HN 1.055 nan 8.190 nan 0.000 0.424 173 A N 6.437 129.254 122.820 -0.005 0.000 2.343 173 A HA 0.950 5.270 4.320 0.000 0.000 0.308 173 A C -0.966 176.634 177.584 0.027 0.000 1.092 173 A CA -0.451 51.599 52.037 0.022 0.000 0.751 173 A CB 0.944 19.954 19.000 0.015 0.000 1.203 173 A HN 0.762 nan 8.150 nan 0.000 0.452 174 I N 1.334 121.939 120.570 0.058 0.000 2.619 174 I HA 0.348 4.518 4.170 0.000 0.000 0.292 174 I C -0.258 175.918 176.117 0.098 0.000 1.100 174 I CA -0.466 60.879 61.300 0.075 0.000 1.043 174 I CB 2.623 40.683 38.000 0.100 0.000 1.239 174 I HN 0.509 nan 8.210 nan 0.000 0.420 175 S N 6.693 122.448 115.700 0.092 0.000 2.437 175 S HA 0.784 5.254 4.470 0.000 0.000 0.305 175 S C -0.430 174.252 174.600 0.137 0.000 1.109 175 S CA -0.543 57.721 58.200 0.107 0.000 1.099 175 S CB 1.056 64.296 63.200 0.067 0.000 1.004 175 S HN 0.517 nan 8.310 nan 0.000 0.475 176 I N -0.222 120.466 120.570 0.196 0.000 2.994 176 I HA 0.637 4.807 4.170 0.000 0.000 0.306 176 I C -3.198 173.083 176.117 0.273 0.000 1.195 176 I CA -3.307 58.142 61.300 0.249 0.000 1.001 176 I CB 1.898 40.135 38.000 0.395 0.000 1.244 176 I HN 0.244 nan 8.210 nan 0.000 0.437 177 P HA 0.324 nan 4.420 nan 0.000 0.266 177 P C -0.293 177.229 177.300 0.370 0.000 1.195 177 P CA 0.195 63.435 63.100 0.233 0.000 0.768 177 P CB 0.686 32.396 31.700 0.017 0.000 0.838 178 G N 0.578 109.620 108.800 0.403 0.000 2.682 178 G HA2 0.499 4.459 3.960 0.000 0.000 0.290 178 G HA3 0.499 4.459 3.960 0.000 0.000 0.290 178 G C -1.922 173.113 174.900 0.225 0.000 1.425 178 G CA -0.285 44.944 45.100 0.216 0.000 0.807 178 G HN 0.405 nan 8.290 nan 0.000 0.482 179 D N -0.072 120.363 120.400 0.059 0.000 2.346 179 D HA 0.097 4.737 4.640 0.000 0.000 0.255 179 D C 0.744 177.079 176.300 0.059 0.000 1.276 179 D CA -0.783 53.288 54.000 0.118 0.000 0.941 179 D CB 0.452 41.301 40.800 0.082 0.000 1.199 179 D HN 0.495 nan 8.370 nan 0.000 0.537 180 W N 4.140 125.373 121.300 -0.112 0.000 2.354 180 W HA -0.095 4.565 4.660 0.000 0.000 0.315 180 W C -1.313 175.222 176.519 0.027 0.000 1.206 180 W CA 1.145 58.432 57.345 -0.097 0.000 1.290 180 W CB -1.031 28.417 29.460 -0.020 0.000 1.152 180 W HN 0.338 nan 8.180 nan 0.000 0.489 181 P HA -0.213 nan 4.420 nan 0.000 0.216 181 P C 1.350 178.510 177.300 -0.234 0.000 1.154 181 P CA 2.637 65.610 63.100 -0.212 0.000 0.865 181 P CB -0.338 31.356 31.700 -0.010 0.000 0.789 182 K N -1.246 119.070 120.400 -0.141 0.000 2.167 182 K HA 0.100 4.420 4.320 0.000 0.000 0.203 182 K C 1.967 178.470 176.600 -0.161 0.000 1.052 182 K CA 1.169 57.383 56.287 -0.122 0.000 0.956 182 K CB -0.245 32.221 32.500 -0.057 0.000 0.735 182 K HN 0.057 nan 8.250 nan 0.000 0.451 183 A N 1.400 124.107 122.820 -0.188 0.000 2.147 183 A HA -0.042 4.278 4.320 0.000 0.000 0.211 183 A C 1.903 179.327 177.584 -0.266 0.000 1.160 183 A CA 0.526 52.475 52.037 -0.147 0.000 0.781 183 A CB -0.084 18.903 19.000 -0.022 0.000 0.842 183 A HN 0.158 nan 8.150 nan 0.000 0.475 184 K N 1.134 121.165 120.400 -0.616 0.000 2.020 184 K HA -0.229 4.091 4.320 0.000 0.000 0.212 184 K C 2.243 178.738 176.600 -0.175 0.000 1.050 184 K CA 2.332 58.099 56.287 -0.866 0.000 0.929 184 K CB -0.263 31.540 32.500 -1.163 0.000 0.714 184 K HN 0.549 nan 8.250 nan 0.000 0.443 185 S N 0.230 115.846 115.700 -0.140 0.000 2.382 185 S HA -0.138 4.332 4.470 0.000 0.000 0.228 185 S C 2.023 176.637 174.600 0.022 0.000 1.027 185 S CA 0.982 59.167 58.200 -0.023 0.000 0.991 185 S CB -0.349 62.799 63.200 -0.088 0.000 0.823 185 S HN 0.374 nan 8.310 nan 0.000 0.469 186 R N 0.573 121.045 120.500 -0.048 0.000 2.115 186 R HA 0.251 4.591 4.340 0.000 0.000 0.226 186 R C 2.314 178.746 176.300 0.220 0.000 1.100 186 R CA 1.329 57.417 56.100 -0.019 0.000 0.980 186 R CB -0.483 29.646 30.300 -0.284 0.000 0.875 186 R HN 0.461 nan 8.270 nan 0.000 0.445 187 I N -0.387 120.306 120.570 0.205 0.000 2.179 187 I HA -0.298 3.872 4.170 0.000 0.000 0.242 187 I C 1.752 177.889 176.117 0.033 0.000 1.088 187 I CA 1.447 62.827 61.300 0.132 0.000 1.357 187 I CB -0.297 37.761 38.000 0.096 0.000 1.051 187 I HN 0.117 nan 8.210 nan 0.000 0.409 188 Y N 0.880 121.264 120.300 0.139 0.000 2.181 188 Y HA -0.270 4.280 4.550 0.000 0.000 0.288 188 Y C 2.688 178.636 175.900 0.080 0.000 1.146 188 Y CA 1.740 59.931 58.100 0.153 0.000 1.164 188 Y CB -0.401 38.182 38.460 0.206 0.000 0.982 188 Y HN 0.192 nan 8.280 nan 0.000 0.515 189 E N -0.711 119.620 120.200 0.218 0.000 2.058 189 E HA -0.307 4.043 4.350 0.000 0.000 0.194 189 E C 2.062 178.710 176.600 0.079 0.000 0.997 189 E CA 1.417 57.887 56.400 0.117 0.000 0.801 189 E CB -0.443 29.297 29.700 0.067 0.000 0.746 189 E HN 0.581 nan 8.360 nan 0.000 0.450 190 Y N 1.120 121.429 120.300 0.014 0.000 2.081 190 Y HA -0.252 4.298 4.550 0.000 0.000 0.280 190 Y C 2.070 177.856 175.900 -0.190 0.000 1.163 190 Y CA 2.150 60.219 58.100 -0.051 0.000 1.135 190 Y CB -0.207 38.220 38.460 -0.055 0.000 0.970 190 Y HN 0.034 nan 8.280 nan 0.000 0.498 191 I N 0.048 120.509 120.570 -0.181 0.000 2.202 191 I HA -0.287 3.883 4.170 0.000 0.000 0.242 191 I C 2.578 178.388 176.117 -0.510 0.000 1.091 191 I CA 1.601 62.586 61.300 -0.524 0.000 1.368 191 I CB -0.470 37.143 38.000 -0.646 0.000 1.058 191 I HN 0.149 nan 8.210 nan 0.000 0.410 192 K N 1.183 121.479 120.400 -0.173 0.000 2.032 192 K HA -0.189 4.131 4.320 0.000 0.000 0.209 192 K C 2.332 178.921 176.600 -0.017 0.000 1.048 192 K CA 1.563 57.869 56.287 0.031 0.000 0.927 192 K CB -0.027 32.563 32.500 0.151 0.000 0.712 192 K HN 0.199 nan 8.250 nan 0.000 0.441 193 R N -0.367 120.089 120.500 -0.074 0.000 2.115 193 R HA -0.057 4.283 4.340 0.000 0.000 0.230 193 R C 2.283 178.547 176.300 -0.060 0.000 1.111 193 R CA 1.528 57.616 56.100 -0.021 0.000 0.976 193 R CB -0.234 30.051 30.300 -0.026 0.000 0.870 193 R HN 0.255 nan 8.270 nan 0.000 0.445 194 T N 0.415 114.798 114.554 -0.286 0.000 2.701 194 T HA -0.199 4.151 4.350 0.000 0.000 0.263 194 T C 1.423 176.016 174.700 -0.179 0.000 1.040 194 T CA 1.368 63.281 62.100 -0.311 0.000 1.147 194 T CB -0.431 68.090 68.868 -0.578 0.000 0.865 194 T HN 0.276 nan 8.240 nan 0.000 0.426 195 Y N 1.558 121.635 120.300 -0.370 0.000 2.165 195 Y HA -0.147 4.403 4.550 0.000 0.000 0.286 195 Y C 2.096 177.951 175.900 -0.074 0.000 1.155 195 Y CA 0.612 58.612 58.100 -0.167 0.000 1.164 195 Y CB -0.675 37.675 38.460 -0.183 0.000 0.978 195 Y HN 0.157 nan 8.280 nan 0.000 0.513 196 I N 0.765 121.203 120.570 -0.220 0.000 2.361 196 I HA -0.219 3.951 4.170 0.000 0.000 0.251 196 I C 1.908 177.870 176.117 -0.259 0.000 1.133 196 I CA 1.723 62.856 61.300 -0.278 0.000 1.413 196 I CB -0.443 37.487 38.000 -0.117 0.000 1.073 196 I HN 0.419 nan 8.210 nan 0.000 0.424 197 I N -3.547 116.886 120.570 -0.228 0.000 3.956 197 I HA 0.255 4.425 4.170 0.000 0.000 0.333 197 I C -0.084 175.905 176.117 -0.213 0.000 1.302 197 I CA 0.086 61.239 61.300 -0.246 0.000 1.122 197 I CB -0.245 37.533 38.000 -0.370 0.000 1.013 197 I HN -0.069 nan 8.210 nan 0.000 0.405 198 T N 3.054 117.456 114.554 -0.255 0.000 3.585 198 T HA 0.333 4.683 4.350 0.000 0.000 0.252 198 T C -1.933 172.501 174.700 -0.443 0.000 1.382 198 T CA -0.775 61.067 62.100 -0.430 0.000 1.584 198 T CB 0.608 69.306 68.868 -0.284 0.000 0.892 198 T HN 0.153 nan 8.240 nan 0.000 0.671 199 P HA -0.063 nan 4.420 nan 0.000 0.233 199 P C 0.908 178.172 177.300 -0.060 0.000 1.167 199 P CA 0.581 63.555 63.100 -0.210 0.000 0.770 199 P CB -0.211 31.400 31.700 -0.148 0.000 0.837 200 Y N -1.396 118.912 120.300 0.013 0.000 2.490 200 Y HA 0.581 5.131 4.550 0.000 0.000 0.281 200 Y C 0.881 176.786 175.900 0.009 0.000 1.174 200 Y CA -1.071 57.038 58.100 0.015 0.000 1.295 200 Y CB -0.882 37.579 38.460 0.001 0.000 1.062 200 Y HN -0.130 nan 8.280 nan 0.000 0.522 201 A N 1.186 123.856 122.820 -0.250 0.000 2.294 201 A HA 0.517 4.837 4.320 0.000 0.000 0.330 201 A C -0.623 176.845 177.584 -0.194 0.000 1.133 201 A CA -0.768 51.105 52.037 -0.274 0.000 0.836 201 A CB 0.976 19.664 19.000 -0.521 0.000 1.190 201 A HN 0.442 nan 8.150 nan 0.000 0.492 202 E N 0.792 120.795 120.200 -0.327 0.000 2.199 202 E HA 0.614 4.965 4.350 0.000 0.000 0.269 202 E C -1.898 174.441 176.600 -0.435 0.000 0.899 202 E CA -0.353 55.928 56.400 -0.199 0.000 0.772 202 E CB 0.945 30.643 29.700 -0.003 0.000 1.155 202 E HN 0.451 nan 8.360 nan 0.000 0.408 203 F N 3.442 123.408 119.950 0.027 0.000 2.551 203 F HA 0.528 5.055 4.527 0.000 0.000 0.316 203 F C -0.159 175.811 175.800 0.282 0.000 1.089 203 F CA -0.781 57.259 58.000 0.068 0.000 0.915 203 F CB 1.534 40.427 39.000 -0.179 0.000 1.186 203 F HN 0.319 nan 8.300 nan 0.000 0.456 204 I N 3.264 124.105 120.570 0.452 0.000 2.436 204 I HA 0.365 4.535 4.170 0.000 0.000 0.289 204 I C -1.435 174.956 176.117 0.457 0.000 1.010 204 I CA -0.720 60.849 61.300 0.448 0.000 1.098 204 I CB 1.961 40.139 38.000 0.297 0.000 1.266 204 I HN 0.394 nan 8.210 nan 0.000 0.434 205 F N 7.185 127.305 119.950 0.284 0.000 2.507 205 F HA 0.510 5.037 4.527 0.000 0.000 0.328 205 F C -0.729 175.147 175.800 0.127 0.000 1.136 205 F CA -1.132 56.978 58.000 0.182 0.000 0.930 205 F CB 1.345 40.467 39.000 0.202 0.000 1.166 205 F HN 0.306 nan 8.300 nan 0.000 0.436 206 K N 5.604 125.890 120.400 -0.190 0.000 2.339 206 K HA 0.355 4.675 4.320 0.000 0.000 0.264 206 K C -0.988 175.206 176.600 -0.676 0.000 0.986 206 K CA -0.644 55.419 56.287 -0.372 0.000 0.866 206 K CB 0.815 33.234 32.500 -0.136 0.000 1.103 206 K HN 0.758 nan 8.250 nan 0.000 0.441 207 D N 3.654 123.556 120.400 -0.830 0.000 2.466 207 D HA 0.255 4.895 4.640 0.000 0.000 0.262 207 D C -1.942 173.986 176.300 -0.620 0.000 1.177 207 D CA -2.097 51.365 54.000 -0.898 0.000 1.035 207 D CB 0.588 40.840 40.800 -0.912 0.000 1.105 207 D HN 0.182 nan 8.370 nan 0.000 0.551 208 P HA -0.068 nan 4.420 nan 0.000 0.222 208 P C 0.428 177.550 177.300 -0.297 0.000 1.147 208 P CA 1.146 63.952 63.100 -0.490 0.000 0.790 208 P CB 0.093 31.453 31.700 -0.565 0.000 0.780 209 E N -1.523 118.510 120.200 -0.278 0.000 2.489 209 E HA 0.164 4.514 4.350 0.000 0.000 0.193 209 E C 1.248 177.805 176.600 -0.073 0.000 1.057 209 E CA 0.448 56.807 56.400 -0.069 0.000 0.866 209 E CB -0.380 29.368 29.700 0.080 0.000 0.916 209 E HN 0.164 nan 8.360 nan 0.000 0.500 210 G N 1.827 110.546 108.800 -0.136 0.000 2.157 210 G HA2 -0.233 3.727 3.960 0.000 0.000 0.248 210 G HA3 -0.233 3.727 3.960 0.000 0.000 0.248 210 G C -0.076 174.770 174.900 -0.090 0.000 0.979 210 G CA -0.282 44.753 45.100 -0.108 0.000 0.650 210 G HN 0.163 nan 8.290 nan 0.000 0.529 211 N N 0.247 118.897 118.700 -0.083 0.000 2.483 211 N HA 0.368 5.108 4.740 0.000 0.000 0.264 211 N C 0.146 175.597 175.510 -0.097 0.000 1.197 211 N CA 0.322 53.345 53.050 -0.045 0.000 0.927 211 N CB 1.781 40.292 38.487 0.040 0.000 1.065 211 N HN 0.168 nan 8.380 nan 0.000 0.461 212 V N 2.014 121.902 119.914 -0.043 0.000 2.459 212 V HA 0.410 4.531 4.120 0.000 0.000 0.295 212 V C 0.245 176.366 176.094 0.045 0.000 1.029 212 V CA -0.505 61.783 62.300 -0.020 0.000 0.874 212 V CB 1.893 33.711 31.823 -0.008 0.000 0.985 212 V HN 0.602 nan 8.190 nan 0.000 0.438 213 T N 4.259 118.885 114.554 0.119 0.000 2.841 213 T HA 0.509 4.860 4.350 0.000 0.000 0.283 213 T C -1.373 173.373 174.700 0.078 0.000 1.000 213 T CA -0.346 61.794 62.100 0.066 0.000 0.977 213 T CB 1.286 70.246 68.868 0.153 0.000 0.979 213 T HN 0.529 nan 8.240 nan 0.000 0.446 214 Y N 2.754 122.910 120.300 -0.240 0.000 2.352 214 Y HA 0.557 5.107 4.550 0.000 0.000 0.339 214 Y C -1.697 173.970 175.900 -0.388 0.000 0.992 214 Y CA -1.992 56.022 58.100 -0.144 0.000 1.100 214 Y CB 0.892 39.314 38.460 -0.064 0.000 1.192 214 Y HN 0.662 nan 8.280 nan 0.000 0.458 215 Y N 7.739 127.709 120.300 -0.550 0.000 2.686 215 Y HA 0.383 4.934 4.550 0.000 0.000 0.331 215 Y C -2.379 172.969 175.900 -0.920 0.000 0.996 215 Y CA -2.625 54.920 58.100 -0.925 0.000 1.293 215 Y CB 0.757 38.605 38.460 -1.020 0.000 1.092 215 Y HN 0.474 nan 8.280 nan 0.000 0.524 216 P HA 0.073 nan 4.420 nan 0.000 0.275 216 P C -0.227 177.092 177.300 0.032 0.000 1.228 216 P CA -0.519 62.270 63.100 -0.518 0.000 0.786 216 P CB 1.160 32.652 31.700 -0.348 0.000 0.927 217 R N 2.718 123.259 120.500 0.069 0.000 2.538 217 R HA 0.071 4.411 4.340 0.000 0.000 0.282 217 R C 0.688 177.055 176.300 0.112 0.000 1.009 217 R CA 0.257 56.428 56.100 0.118 0.000 1.063 217 R CB -0.257 30.101 30.300 0.096 0.000 0.945 217 R HN 0.510 nan 8.270 nan 0.000 0.414 218 L N 2.423 123.705 121.223 0.100 0.000 2.609 218 L HA 0.197 4.537 4.340 0.000 0.000 0.230 218 L C 0.724 177.627 176.870 0.054 0.000 1.087 218 L CA 0.117 54.995 54.840 0.063 0.000 0.874 218 L CB 0.760 42.830 42.059 0.017 0.000 1.114 218 L HN 0.652 nan 8.230 nan 0.000 0.488 219 T N -0.435 114.163 114.554 0.074 0.000 2.956 219 T HA 0.210 4.560 4.350 0.000 0.000 0.312 219 T C -0.334 174.427 174.700 0.102 0.000 1.151 219 T CA -0.619 61.527 62.100 0.077 0.000 1.024 219 T CB 1.340 70.251 68.868 0.071 0.000 1.140 219 T HN 0.186 nan 8.240 nan 0.000 0.473 220 N N 2.860 121.604 118.700 0.074 0.000 2.235 220 N HA 0.100 4.840 4.740 0.000 0.000 0.209 220 N C 0.067 175.602 175.510 0.041 0.000 1.122 220 N CA -0.362 52.730 53.050 0.069 0.000 0.845 220 N CB 0.276 38.795 38.487 0.053 0.000 1.004 220 N HN 0.453 nan 8.380 nan 0.000 0.499 221 K N 1.120 121.540 120.400 0.033 0.000 2.227 221 K HA 0.255 4.575 4.320 0.000 0.000 0.280 221 K C -1.006 175.535 176.600 -0.097 0.000 1.041 221 K CA -0.536 55.739 56.287 -0.020 0.000 0.905 221 K CB 0.734 33.226 32.500 -0.014 0.000 1.068 221 K HN 0.204 nan 8.250 nan 0.000 0.470 222 I N 6.145 126.600 120.570 -0.191 0.000 2.392 222 I HA 0.295 4.465 4.170 0.000 0.000 0.295 222 I C -2.117 173.782 176.117 -0.364 0.000 0.985 222 I CA -2.536 58.496 61.300 -0.447 0.000 1.221 222 I CB 1.717 39.512 38.000 -0.342 0.000 1.366 222 I HN 0.581 nan 8.210 nan 0.000 0.467 223 P HA 0.014 nan 4.420 nan 0.000 0.267 223 P C -1.321 175.873 177.300 -0.178 0.000 1.200 223 P CA -0.339 62.616 63.100 -0.242 0.000 0.772 223 P CB 0.345 31.924 31.700 -0.203 0.000 0.855 224 K N 3.970 124.304 120.400 -0.110 0.000 2.466 224 K HA 0.038 4.358 4.320 0.000 0.000 0.278 224 K C -2.087 174.463 176.600 -0.083 0.000 1.048 224 K CA -0.982 55.254 56.287 -0.084 0.000 1.088 224 K CB -0.594 31.872 32.500 -0.058 0.000 0.884 224 K HN 0.291 nan 8.250 nan 0.000 0.478 225 P HA 0.053 nan 4.420 nan 0.000 0.267 225 P C -2.452 174.802 177.300 -0.076 0.000 1.205 225 P CA -0.968 62.077 63.100 -0.093 0.000 0.765 225 P CB 0.286 31.916 31.700 -0.117 0.000 0.828 226 P HA 0.049 nan 4.420 nan 0.000 0.271 226 P C -0.800 176.461 177.300 -0.065 0.000 1.218 226 P CA 0.056 63.129 63.100 -0.045 0.000 0.780 226 P CB 0.750 32.438 31.700 -0.021 0.000 0.901 227 Q N -0.212 119.560 119.800 -0.047 0.000 2.496 227 Q HA 0.423 4.763 4.340 0.000 0.000 0.286 227 Q C -0.530 175.452 176.000 -0.030 0.000 1.103 227 Q CA -1.103 54.670 55.803 -0.050 0.000 0.813 227 Q CB 1.392 30.102 28.738 -0.047 0.000 1.444 227 Q HN 0.419 nan 8.270 nan 0.000 0.443 228 E N 0.895 121.078 120.200 -0.028 0.000 2.414 228 E HA 0.245 4.595 4.350 0.000 0.000 0.263 228 E C -0.672 175.918 176.600 -0.016 0.000 1.000 228 E CA -0.356 56.035 56.400 -0.016 0.000 0.914 228 E CB 0.857 30.548 29.700 -0.015 0.000 0.948 228 E HN 0.453 nan 8.360 nan 0.000 0.444 229 V N 0.717 120.625 119.914 -0.010 0.000 3.102 229 V HA 0.533 4.653 4.120 0.000 0.000 0.312 229 V C -0.631 175.443 176.094 -0.035 0.000 1.135 229 V CA -1.262 61.028 62.300 -0.018 0.000 1.022 229 V CB 1.669 33.489 31.823 -0.005 0.000 1.056 229 V HN 0.616 nan 8.190 nan 0.000 0.436 230 K N 2.258 122.623 120.400 -0.059 0.000 2.258 230 K HA 0.412 4.732 4.320 0.000 0.000 0.264 230 K C -2.449 174.099 176.600 -0.086 0.000 1.007 230 K CA -1.336 54.886 56.287 -0.109 0.000 0.941 230 K CB 0.349 32.761 32.500 -0.147 0.000 0.966 230 K HN 0.623 nan 8.250 nan 0.000 0.480 231 P HA -0.077 nan 4.420 nan 0.000 0.272 231 P C -0.901 176.396 177.300 -0.005 0.000 1.230 231 P CA 0.120 63.180 63.100 -0.068 0.000 0.788 231 P CB 0.540 32.181 31.700 -0.098 0.000 0.949 232 H N 3.641 122.651 119.070 -0.100 0.000 2.548 232 H HA 0.132 4.688 4.556 0.000 0.000 0.331 232 H C -1.441 173.719 175.328 -0.281 0.000 1.093 232 H CA -1.815 54.124 56.048 -0.181 0.000 1.367 232 H CB 1.336 31.016 29.762 -0.136 0.000 1.455 232 H HN 0.221 nan 8.280 nan 0.000 0.519 233 P HA -0.173 nan 4.420 nan 0.000 0.220 233 P C 0.337 177.249 177.300 -0.647 0.000 1.148 233 P CA 0.779 63.112 63.100 -1.279 0.000 0.803 233 P CB -0.208 29.963 31.700 -2.548 0.000 0.782 234 Y N 2.133 122.242 120.300 -0.319 0.000 2.754 234 Y HA 0.324 4.874 4.550 0.000 0.000 0.349 234 Y C 1.508 177.479 175.900 0.117 0.000 1.179 234 Y CA 0.987 59.169 58.100 0.136 0.000 1.538 234 Y CB -0.822 37.844 38.460 0.343 0.000 1.200 234 Y HN 0.302 nan 8.280 nan 0.000 0.522 235 G N 3.404 111.996 108.800 -0.346 0.000 2.175 235 G HA2 -0.253 3.707 3.960 0.000 0.000 0.244 235 G HA3 -0.253 3.707 3.960 0.000 0.000 0.244 235 G C -0.159 174.668 174.900 -0.121 0.000 0.982 235 G CA -0.068 44.825 45.100 -0.345 0.000 0.641 235 G HN 0.723 nan 8.290 nan 0.000 0.527 236 V N 2.552 122.469 119.914 0.004 0.000 2.599 236 V HA 0.401 4.521 4.120 0.000 0.000 0.300 236 V C 0.886 177.056 176.094 0.126 0.000 1.034 236 V CA 0.769 63.124 62.300 0.091 0.000 1.115 236 V CB 0.840 32.835 31.823 0.288 0.000 0.934 236 V HN 0.665 nan 8.190 nan 0.000 0.485 237 D N 4.356 124.797 120.400 0.068 0.000 2.437 237 D HA 0.317 4.957 4.640 0.000 0.000 0.259 237 D C 0.991 177.333 176.300 0.070 0.000 1.118 237 D CA -0.756 53.278 54.000 0.057 0.000 1.017 237 D CB 0.792 41.608 40.800 0.027 0.000 1.120 237 D HN 0.258 nan 8.370 nan 0.000 0.541 238 R N -0.528 119.997 120.500 0.043 0.000 2.081 238 R HA -0.098 4.242 4.340 0.000 0.000 0.235 238 R C 1.687 178.010 176.300 0.038 0.000 1.131 238 R CA 1.155 57.275 56.100 0.033 0.000 0.960 238 R CB -0.216 30.091 30.300 0.013 0.000 0.856 238 R HN 0.552 nan 8.270 nan 0.000 0.436 239 E N 0.869 121.089 120.200 0.033 0.000 2.106 239 E HA -0.169 4.181 4.350 0.000 0.000 0.192 239 E C 1.839 178.465 176.600 0.043 0.000 0.984 239 E CA 1.076 57.493 56.400 0.029 0.000 0.806 239 E CB 0.027 29.738 29.700 0.020 0.000 0.750 239 E HN 0.480 nan 8.360 nan 0.000 0.458 240 E N 0.501 120.735 120.200 0.057 0.000 2.072 240 E HA -0.132 4.218 4.350 0.000 0.000 0.191 240 E C 2.136 178.811 176.600 0.126 0.000 0.985 240 E CA 0.495 56.937 56.400 0.071 0.000 0.801 240 E CB 0.004 29.739 29.700 0.058 0.000 0.750 240 E HN 0.147 nan 8.360 nan 0.000 0.452 241 I N 1.684 122.357 120.570 0.172 0.000 2.163 241 I HA -0.285 3.885 4.170 0.000 0.000 0.243 241 I C 2.101 178.310 176.117 0.154 0.000 1.085 241 I CA 1.580 63.033 61.300 0.255 0.000 1.347 241 I CB -0.807 37.314 38.000 0.201 0.000 1.044 241 I HN 0.101 nan 8.210 nan 0.000 0.408 242 K N 0.508 120.951 120.400 0.072 0.000 2.057 242 K HA -0.137 4.183 4.320 0.000 0.000 0.207 242 K C 2.154 178.776 176.600 0.037 0.000 1.049 242 K CA 1.233 57.537 56.287 0.027 0.000 0.931 242 K CB -0.179 32.326 32.500 0.010 0.000 0.714 242 K HN 0.249 nan 8.250 nan 0.000 0.440 243 I N 1.309 121.907 120.570 0.048 0.000 2.127 243 I HA -0.326 3.844 4.170 0.000 0.000 0.241 243 I C 2.237 178.389 176.117 0.059 0.000 1.075 243 I CA 1.355 62.678 61.300 0.038 0.000 1.334 243 I CB -0.287 37.729 38.000 0.027 0.000 1.040 243 I HN 0.115 nan 8.210 nan 0.000 0.405 244 L N 0.159 121.446 121.223 0.108 0.000 2.042 244 L HA -0.245 4.095 4.340 0.000 0.000 0.210 244 L C 2.494 179.509 176.870 0.243 0.000 1.076 244 L CA 1.538 56.474 54.840 0.161 0.000 0.749 244 L CB -0.493 41.695 42.059 0.216 0.000 0.893 244 L HN 0.243 nan 8.230 nan 0.000 0.432 245 I N -0.209 120.471 120.570 0.183 0.000 2.252 245 I HA -0.262 3.908 4.170 0.000 0.000 0.245 245 I C 2.069 178.196 176.117 0.017 0.000 1.102 245 I CA 1.033 62.353 61.300 0.034 0.000 1.385 245 I CB -0.394 37.522 38.000 -0.139 0.000 1.064 245 I HN 0.327 nan 8.210 nan 0.000 0.414 246 N N 1.021 119.729 118.700 0.013 0.000 2.309 246 N HA -0.135 4.605 4.740 0.000 0.000 0.182 246 N C 1.238 176.748 175.510 -0.001 0.000 1.018 246 N CA 1.130 54.178 53.050 -0.002 0.000 0.876 246 N CB -0.568 37.918 38.487 -0.002 0.000 0.972 246 N HN 0.492 nan 8.380 nan 0.000 0.434 247 N N -0.096 118.612 118.700 0.014 0.000 2.467 247 N HA 0.086 4.826 4.740 0.000 0.000 0.184 247 N C -0.248 175.254 175.510 -0.015 0.000 1.106 247 N CA -0.201 52.849 53.050 0.002 0.000 0.892 247 N CB 0.337 38.827 38.487 0.006 0.000 0.969 247 N HN 0.113 nan 8.380 nan 0.000 0.454 248 L N 1.399 122.613 121.223 -0.016 0.000 2.453 248 L HA 0.055 4.395 4.340 0.000 0.000 0.272 248 L C 1.328 178.130 176.870 -0.114 0.000 1.182 248 L CA 0.100 54.892 54.840 -0.080 0.000 0.858 248 L CB 0.661 42.668 42.059 -0.087 0.000 1.120 248 L HN 0.056 nan 8.230 nan 0.000 0.474 249 K N 2.482 122.787 120.400 -0.160 0.000 2.354 249 K HA 0.202 4.522 4.320 0.000 0.000 0.194 249 K C 0.371 176.865 176.600 -0.177 0.000 1.045 249 K CA 0.197 56.405 56.287 -0.132 0.000 1.026 249 K CB 0.476 32.919 32.500 -0.096 0.000 0.866 249 K HN 0.518 nan 8.250 nan 0.000 0.530 250 R N 1.190 121.493 120.500 -0.327 0.000 2.643 250 R HA 0.164 4.504 4.340 0.000 0.000 0.272 250 R C -0.232 175.891 176.300 -0.296 0.000 0.995 250 R CA -0.533 55.355 56.100 -0.352 0.000 1.032 250 R CB 0.778 30.740 30.300 -0.563 0.000 1.126 250 R HN -0.066 nan 8.270 nan 0.000 0.505 251 D N 1.962 122.289 120.400 -0.121 0.000 2.994 251 D HA 0.056 4.696 4.640 0.000 0.000 0.240 251 D C -0.386 175.973 176.300 0.098 0.000 1.195 251 D CA -0.092 53.893 54.000 -0.025 0.000 0.957 251 D CB -0.191 40.608 40.800 -0.001 0.000 1.105 251 D HN 0.206 nan 8.370 nan 0.000 0.477 252 Y N 0.841 121.170 120.300 0.048 0.000 2.683 252 Y HA -0.040 4.510 4.550 0.000 0.000 0.340 252 Y C 1.843 177.778 175.900 0.058 0.000 1.245 252 Y CA -0.596 57.550 58.100 0.076 0.000 1.485 252 Y CB 0.084 38.634 38.460 0.152 0.000 1.328 252 Y HN 0.049 nan 8.280 nan 0.000 0.603 253 T N -0.448 114.238 114.554 0.219 0.000 2.788 253 T HA 0.282 4.633 4.350 0.000 0.000 0.287 253 T C 1.542 176.326 174.700 0.139 0.000 1.007 253 T CA -0.561 61.612 62.100 0.121 0.000 1.005 253 T CB 0.528 69.439 68.868 0.073 0.000 1.012 253 T HN 0.521 nan 8.240 nan 0.000 0.530 254 I N 0.290 120.914 120.570 0.091 0.000 2.208 254 I HA -0.131 4.039 4.170 0.000 0.000 0.245 254 I C 2.729 178.948 176.117 0.169 0.000 1.097 254 I CA 1.813 63.189 61.300 0.126 0.000 1.363 254 I CB -0.550 37.482 38.000 0.053 0.000 1.051 254 I HN 0.734 nan 8.210 nan 0.000 0.413 255 K N 1.685 122.136 120.400 0.085 0.000 2.032 255 K HA -0.225 4.095 4.320 0.000 0.000 0.209 255 K C 1.914 178.523 176.600 0.015 0.000 1.048 255 K CA 1.802 58.118 56.287 0.049 0.000 0.927 255 K CB -0.158 32.353 32.500 0.018 0.000 0.712 255 K HN 0.323 nan 8.250 nan 0.000 0.441 256 E N -0.522 119.656 120.200 -0.036 0.000 2.077 256 E HA -0.199 4.151 4.350 0.000 0.000 0.193 256 E C 1.887 178.286 176.600 -0.336 0.000 0.989 256 E CA 1.318 57.569 56.400 -0.248 0.000 0.800 256 E CB -0.314 29.172 29.700 -0.357 0.000 0.746 256 E HN 0.367 nan 8.360 nan 0.000 0.452 257 F N 1.591 121.424 119.950 -0.194 0.000 2.126 257 F HA -0.222 4.305 4.527 0.000 0.000 0.299 257 F C 1.839 177.743 175.800 0.173 0.000 1.096 257 F CA 1.409 59.432 58.000 0.040 0.000 1.255 257 F CB -0.108 39.005 39.000 0.188 0.000 0.997 257 F HN -0.083 nan 8.300 nan 0.000 0.479 258 L N -0.779 120.545 121.223 0.168 0.000 2.005 258 L HA -0.195 4.145 4.340 0.000 0.000 0.207 258 L C 2.384 179.305 176.870 0.084 0.000 1.072 258 L CA 1.117 56.047 54.840 0.151 0.000 0.744 258 L CB -0.967 41.161 42.059 0.116 0.000 0.895 258 L HN -0.016 nan 8.230 nan 0.000 0.433 259 V N 0.180 120.087 119.914 -0.012 0.000 2.407 259 V HA -0.236 3.884 4.120 0.000 0.000 0.248 259 V C 2.055 178.102 176.094 -0.079 0.000 1.055 259 V CA 1.711 63.983 62.300 -0.047 0.000 1.049 259 V CB -0.630 31.152 31.823 -0.069 0.000 0.662 259 V HN 0.493 nan 8.190 nan 0.000 0.455 260 N N -0.476 118.132 118.700 -0.154 0.000 2.368 260 N HA -0.036 4.704 4.740 0.000 0.000 0.176 260 N C 1.683 177.097 175.510 -0.160 0.000 1.021 260 N CA 0.664 53.619 53.050 -0.157 0.000 0.888 260 N CB 0.049 38.387 38.487 -0.248 0.000 0.995 260 N HN 0.427 nan 8.380 nan 0.000 0.437 261 E N -0.335 119.686 120.200 -0.300 0.000 2.452 261 E HA 0.171 4.521 4.350 0.000 0.000 0.197 261 E C -0.289 175.811 176.600 -0.832 0.000 1.022 261 E CA 0.094 56.134 56.400 -0.601 0.000 0.890 261 E CB 0.298 29.393 29.700 -1.008 0.000 0.918 261 E HN 0.219 nan 8.360 nan 0.000 0.496 262 F N 0.443 120.220 119.950 -0.289 0.000 2.579 262 F HA 0.356 4.883 4.527 0.000 0.000 0.324 262 F C 0.933 176.581 175.800 -0.254 0.000 1.058 262 F CA -1.072 56.747 58.000 -0.300 0.000 0.944 262 F CB 1.119 39.869 39.000 -0.417 0.000 1.245 262 F HN -0.380 nan 8.300 nan 0.000 0.477 263 Q N -0.067 119.696 119.800 -0.061 0.000 2.382 263 Q HA 0.253 4.593 4.340 0.000 0.000 0.229 263 Q C 0.295 176.181 176.000 -0.191 0.000 1.006 263 Q CA 0.208 55.957 55.803 -0.089 0.000 0.916 263 Q CB 1.036 29.751 28.738 -0.039 0.000 1.235 263 Q HN 0.878 nan 8.270 nan 0.000 0.512 264 S N -0.280 115.351 115.700 -0.115 0.000 3.445 264 S HA -0.184 4.286 4.470 0.000 0.000 0.319 264 S C -0.270 174.265 174.600 -0.109 0.000 1.209 264 S CA 0.593 58.728 58.200 -0.107 0.000 0.934 264 S CB -1.449 61.661 63.200 -0.150 0.000 0.999 264 S HN 0.513 nan 8.310 nan 0.000 0.582 265 I N 1.121 121.633 120.570 -0.096 0.000 2.448 265 I HA 0.535 4.705 4.170 0.000 0.000 0.281 265 I C 0.864 176.971 176.117 -0.017 0.000 1.027 265 I CA -0.501 60.771 61.300 -0.047 0.000 1.111 265 I CB 1.490 39.430 38.000 -0.100 0.000 1.236 265 I HN 0.242 nan 8.210 nan 0.000 0.452 266 G N 3.202 112.006 108.800 0.007 0.000 2.568 266 G HA2 0.167 4.127 3.960 0.000 0.000 0.293 266 G HA3 0.167 4.127 3.960 0.000 0.000 0.293 266 G C 0.381 175.282 174.900 0.001 0.000 1.347 266 G CA -0.181 44.920 45.100 0.002 0.000 1.039 266 G HN 0.508 nan 8.290 nan 0.000 0.523 267 D N -0.538 119.861 120.400 -0.001 0.000 2.116 267 D HA -0.111 4.529 4.640 0.000 0.000 0.193 267 D C 2.613 178.915 176.300 0.003 0.000 0.998 267 D CA 1.848 55.846 54.000 -0.003 0.000 0.836 267 D CB -0.311 40.487 40.800 -0.002 0.000 0.951 267 D HN 0.307 nan 8.370 nan 0.000 0.449 268 T N 0.062 114.623 114.554 0.011 0.000 2.777 268 T HA -0.082 4.268 4.350 0.000 0.000 0.266 268 T C 2.017 176.729 174.700 0.020 0.000 1.040 268 T CA 1.541 63.651 62.100 0.017 0.000 1.141 268 T CB -0.382 68.501 68.868 0.025 0.000 0.868 268 T HN 0.136 nan 8.240 nan 0.000 0.444 269 T N 2.028 116.599 114.554 0.029 0.000 2.746 269 T HA -0.016 4.335 4.350 0.000 0.000 0.267 269 T C 2.392 177.060 174.700 -0.053 0.000 1.039 269 T CA 1.133 63.241 62.100 0.013 0.000 1.142 269 T CB -0.549 68.369 68.868 0.083 0.000 0.866 269 T HN 0.410 nan 8.240 nan 0.000 0.444 270 A N 2.187 124.995 122.820 -0.020 0.000 1.883 270 A HA -0.205 4.115 4.320 0.000 0.000 0.217 270 A C 2.116 179.683 177.584 -0.027 0.000 1.186 270 A CA 1.969 53.995 52.037 -0.019 0.000 0.624 270 A CB -0.797 18.201 19.000 -0.003 0.000 0.822 270 A HN 0.366 nan 8.150 nan 0.000 0.444 271 D N -0.340 120.049 120.400 -0.019 0.000 2.104 271 D HA -0.146 4.494 4.640 0.000 0.000 0.194 271 D C 1.944 178.227 176.300 -0.028 0.000 0.994 271 D CA 1.565 55.556 54.000 -0.015 0.000 0.830 271 D CB -0.293 40.504 40.800 -0.005 0.000 0.959 271 D HN 0.512 nan 8.370 nan 0.000 0.452 272 K N 0.089 120.465 120.400 -0.040 0.000 2.057 272 K HA -0.074 4.246 4.320 0.000 0.000 0.207 272 K C 2.165 178.694 176.600 -0.118 0.000 1.049 272 K CA 0.520 56.779 56.287 -0.047 0.000 0.931 272 K CB 0.042 32.542 32.500 -0.001 0.000 0.714 272 K HN 0.091 nan 8.250 nan 0.000 0.440 273 I N 1.430 121.875 120.570 -0.207 0.000 2.163 273 I HA -0.279 3.891 4.170 0.000 0.000 0.243 273 I C 2.271 178.333 176.117 -0.091 0.000 1.085 273 I CA 1.535 62.720 61.300 -0.192 0.000 1.347 273 I CB -0.989 36.943 38.000 -0.114 0.000 1.044 273 I HN 0.187 nan 8.210 nan 0.000 0.408 274 L N 0.220 121.409 121.223 -0.058 0.000 2.042 274 L HA -0.217 4.123 4.340 0.000 0.000 0.210 274 L C 2.588 179.438 176.870 -0.034 0.000 1.076 274 L CA 1.434 56.252 54.840 -0.037 0.000 0.749 274 L CB -0.594 41.454 42.059 -0.018 0.000 0.893 274 L HN 0.266 nan 8.230 nan 0.000 0.432 275 E N 0.119 120.302 120.200 -0.028 0.000 2.051 275 E HA -0.223 4.127 4.350 0.000 0.000 0.192 275 E C 2.360 178.951 176.600 -0.016 0.000 0.991 275 E CA 1.231 57.621 56.400 -0.017 0.000 0.799 275 E CB -0.142 29.553 29.700 -0.008 0.000 0.748 275 E HN 0.428 nan 8.360 nan 0.000 0.449 276 L N 0.166 121.378 121.223 -0.018 0.000 2.083 276 L HA -0.167 4.173 4.340 0.000 0.000 0.209 276 L C 2.342 179.201 176.870 -0.018 0.000 1.083 276 L CA 1.143 55.979 54.840 -0.006 0.000 0.752 276 L CB -0.224 41.841 42.059 0.010 0.000 0.899 276 L HN 0.113 nan 8.230 nan 0.000 0.433 277 A N -0.749 122.047 122.820 -0.041 0.000 2.218 277 A HA 0.281 4.602 4.320 0.000 0.000 0.209 277 A C 1.676 179.233 177.584 -0.044 0.000 1.168 277 A CA 0.661 52.666 52.037 -0.055 0.000 0.804 277 A CB -0.395 18.548 19.000 -0.095 0.000 0.834 277 A HN 0.491 nan 8.150 nan 0.000 0.482 278 G N -0.838 107.943 108.800 -0.032 0.000 2.198 278 G HA2 -0.203 3.757 3.960 0.000 0.000 0.257 278 G HA3 -0.203 3.757 3.960 0.000 0.000 0.257 278 G C -0.116 174.767 174.900 -0.028 0.000 1.042 278 G CA 0.459 45.543 45.100 -0.025 0.000 0.791 278 G HN 0.479 nan 8.290 nan 0.000 0.502 279 L N -0.114 121.090 121.223 -0.032 0.000 2.325 279 L HA 0.544 4.884 4.340 0.000 0.000 0.278 279 L C 0.333 177.192 176.870 -0.019 0.000 1.023 279 L CA -1.323 53.498 54.840 -0.030 0.000 0.811 279 L CB 1.353 43.389 42.059 -0.039 0.000 1.249 279 L HN -0.144 nan 8.230 nan 0.000 0.431 280 K N 2.768 123.159 120.400 -0.015 0.000 2.349 280 K HA 0.184 4.504 4.320 0.000 0.000 0.289 280 K C -1.820 174.779 176.600 -0.001 0.000 1.064 280 K CA -1.818 54.465 56.287 -0.008 0.000 0.947 280 K CB 1.017 33.513 32.500 -0.008 0.000 1.007 280 K HN 0.217 nan 8.250 nan 0.000 0.478 281 P HA -0.223 nan 4.420 nan 0.000 0.217 281 P C 0.662 177.973 177.300 0.017 0.000 1.151 281 P CA 1.466 64.572 63.100 0.010 0.000 0.849 281 P CB 0.218 31.922 31.700 0.007 0.000 0.787 282 N N -1.608 117.100 118.700 0.013 0.000 2.373 282 N HA -0.031 4.709 4.740 0.000 0.000 0.181 282 N C 0.652 176.172 175.510 0.018 0.000 1.082 282 N CA 0.068 53.129 53.050 0.018 0.000 0.885 282 N CB -0.114 38.381 38.487 0.014 0.000 0.977 282 N HN 0.141 nan 8.380 nan 0.000 0.462 283 K N 1.946 122.352 120.400 0.009 0.000 2.485 283 K HA -0.025 4.295 4.320 0.000 0.000 0.277 283 K C -0.081 176.524 176.600 0.008 0.000 0.990 283 K CA -0.056 56.232 56.287 0.002 0.000 0.994 283 K CB 0.604 33.098 32.500 -0.011 0.000 0.906 283 K HN -0.102 nan 8.250 nan 0.000 0.488 284 K N 3.498 123.901 120.400 0.004 0.000 2.379 284 K HA -0.017 4.303 4.320 0.000 0.000 0.284 284 K C 0.848 177.432 176.600 -0.027 0.000 1.044 284 K CA 0.037 56.329 56.287 0.009 0.000 0.974 284 K CB 1.418 33.921 32.500 0.005 0.000 0.962 284 K HN 0.458 nan 8.250 nan 0.000 0.474 285 V N 4.322 124.214 119.914 -0.036 0.000 2.720 285 V HA -0.239 3.881 4.120 0.000 0.000 0.256 285 V C 2.276 178.264 176.094 -0.176 0.000 1.082 285 V CA 1.946 64.153 62.300 -0.156 0.000 1.101 285 V CB -0.442 31.199 31.823 -0.303 0.000 0.693 285 V HN 0.805 nan 8.190 nan 0.000 0.479 286 K N -0.444 119.893 120.400 -0.105 0.000 2.360 286 K HA -0.150 4.170 4.320 0.000 0.000 0.201 286 K C 1.078 177.631 176.600 -0.078 0.000 1.046 286 K CA 1.754 57.987 56.287 -0.090 0.000 0.945 286 K CB -0.350 32.116 32.500 -0.057 0.000 0.750 286 K HN 0.430 nan 8.250 nan 0.000 0.464 287 N N 0.949 119.606 118.700 -0.071 0.000 2.230 287 N HA 0.135 4.875 4.740 0.000 0.000 0.202 287 N C -0.099 175.373 175.510 -0.064 0.000 1.119 287 N CA -0.055 52.962 53.050 -0.056 0.000 0.851 287 N CB 0.255 38.719 38.487 -0.039 0.000 0.990 287 N HN 0.163 nan 8.380 nan 0.000 0.497 288 L N 1.922 123.090 121.223 -0.090 0.000 2.578 288 L HA -0.028 4.312 4.340 0.000 0.000 0.279 288 L C 1.156 177.984 176.870 -0.070 0.000 1.227 288 L CA 0.387 55.173 54.840 -0.091 0.000 0.900 288 L CB 0.222 42.202 42.059 -0.130 0.000 1.144 288 L HN 0.187 nan 8.230 nan 0.000 0.496 289 T N -0.624 113.896 114.554 -0.057 0.000 2.816 289 T HA 0.126 4.476 4.350 0.000 0.000 0.282 289 T C 1.084 175.757 174.700 -0.045 0.000 0.993 289 T CA -0.909 61.164 62.100 -0.045 0.000 0.994 289 T CB 1.345 70.192 68.868 -0.036 0.000 1.025 289 T HN 0.522 nan 8.240 nan 0.000 0.529 290 E N 1.020 121.198 120.200 -0.035 0.000 2.070 290 E HA -0.182 4.168 4.350 0.000 0.000 0.197 290 E C 1.971 178.552 176.600 -0.032 0.000 1.004 290 E CA 1.704 58.085 56.400 -0.031 0.000 0.805 290 E CB -0.260 29.426 29.700 -0.023 0.000 0.744 290 E HN 0.784 nan 8.360 nan 0.000 0.451 291 E N 0.846 121.028 120.200 -0.030 0.000 2.106 291 E HA -0.123 4.227 4.350 0.000 0.000 0.192 291 E C 2.001 178.577 176.600 -0.040 0.000 0.984 291 E CA 0.830 57.212 56.400 -0.030 0.000 0.806 291 E CB -0.108 29.577 29.700 -0.025 0.000 0.750 291 E HN 0.346 nan 8.360 nan 0.000 0.458 292 E N 0.223 120.395 120.200 -0.047 0.000 2.077 292 E HA -0.164 4.186 4.350 0.000 0.000 0.193 292 E C 2.030 178.583 176.600 -0.078 0.000 0.989 292 E CA 0.856 57.220 56.400 -0.060 0.000 0.800 292 E CB -0.144 29.518 29.700 -0.062 0.000 0.746 292 E HN 0.272 nan 8.360 nan 0.000 0.452 293 I N 0.928 121.456 120.570 -0.071 0.000 2.226 293 I HA -0.272 3.898 4.170 0.000 0.000 0.245 293 I C 2.398 178.472 176.117 -0.073 0.000 1.100 293 I CA 1.149 62.405 61.300 -0.074 0.000 1.374 293 I CB -0.340 37.630 38.000 -0.050 0.000 1.057 293 I HN 0.107 nan 8.210 nan 0.000 0.413 294 T N 0.424 114.947 114.554 -0.052 0.000 2.684 294 T HA -0.192 4.158 4.350 0.000 0.000 0.267 294 T C 2.037 176.702 174.700 -0.058 0.000 1.036 294 T CA 1.278 63.352 62.100 -0.042 0.000 1.148 294 T CB -0.269 68.583 68.868 -0.026 0.000 0.863 294 T HN 0.290 nan 8.240 nan 0.000 0.436 295 R N 0.222 120.683 120.500 -0.065 0.000 2.091 295 R HA -0.044 4.296 4.340 0.000 0.000 0.238 295 R C 2.437 178.664 176.300 -0.123 0.000 1.136 295 R CA 1.065 57.123 56.100 -0.071 0.000 0.959 295 R CB -0.704 29.559 30.300 -0.062 0.000 0.856 295 R HN 0.257 nan 8.270 nan 0.000 0.437 296 L N 0.736 121.844 121.223 -0.190 0.000 2.017 296 L HA -0.141 4.199 4.340 0.000 0.000 0.208 296 L C 2.165 178.734 176.870 -0.502 0.000 1.073 296 L CA 1.531 56.139 54.840 -0.386 0.000 0.745 296 L CB -0.383 41.429 42.059 -0.412 0.000 0.894 296 L HN -0.109 nan 8.230 nan 0.000 0.432 297 V N -0.240 119.509 119.914 -0.274 0.000 2.343 297 V HA -0.229 3.891 4.120 0.000 0.000 0.247 297 V C 2.645 178.742 176.094 0.006 0.000 1.051 297 V CA 1.770 64.002 62.300 -0.113 0.000 1.036 297 V CB -0.619 31.189 31.823 -0.025 0.000 0.654 297 V HN 0.464 nan 8.190 nan 0.000 0.451 298 E N -0.073 120.122 120.200 -0.008 0.000 2.077 298 E HA -0.166 4.184 4.350 0.000 0.000 0.193 298 E C 2.328 178.982 176.600 0.091 0.000 0.989 298 E CA 1.776 58.203 56.400 0.045 0.000 0.800 298 E CB -0.546 29.167 29.700 0.022 0.000 0.746 298 E HN 0.575 nan 8.360 nan 0.000 0.452 299 T N 1.561 116.139 114.554 0.041 0.000 2.708 299 T HA -0.128 4.222 4.350 0.000 0.000 0.266 299 T C 1.621 176.491 174.700 0.283 0.000 1.037 299 T CA 0.906 63.060 62.100 0.090 0.000 1.146 299 T CB -0.299 68.555 68.868 -0.022 0.000 0.865 299 T HN 0.046 nan 8.240 nan 0.000 0.435 300 F N 1.787 121.815 119.950 0.131 0.000 2.120 300 F HA -0.058 4.469 4.527 0.000 0.000 0.300 300 F C 2.275 178.322 175.800 0.412 0.000 1.095 300 F CA 0.864 59.041 58.000 0.294 0.000 1.249 300 F CB -0.786 38.293 39.000 0.132 0.000 0.995 300 F HN 0.190 nan 8.300 nan 0.000 0.480 301 K N -0.116 120.553 120.400 0.447 0.000 2.097 301 K HA -0.142 4.178 4.320 0.000 0.000 0.205 301 K C 1.839 178.692 176.600 0.422 0.000 1.050 301 K CA 1.235 57.740 56.287 0.364 0.000 0.938 301 K CB -0.100 32.510 32.500 0.183 0.000 0.718 301 K HN 0.167 nan 8.250 nan 0.000 0.442 302 K N -0.543 120.040 120.400 0.304 0.000 2.367 302 K HA 0.018 4.338 4.320 0.000 0.000 0.194 302 K C -0.176 176.526 176.600 0.169 0.000 1.027 302 K CA -0.204 56.208 56.287 0.208 0.000 1.075 302 K CB 0.298 32.882 32.500 0.140 0.000 0.845 302 K HN 0.026 nan 8.250 nan 0.000 0.529 303 Y N 2.560 122.884 120.300 0.039 0.000 2.442 303 Y HA -0.065 4.485 4.550 0.000 0.000 0.330 303 Y C 0.700 176.465 175.900 -0.224 0.000 1.129 303 Y CA 0.404 58.389 58.100 -0.193 0.000 1.365 303 Y CB 0.561 38.715 38.460 -0.509 0.000 1.233 303 Y HN 0.062 nan 8.280 nan 0.000 0.529 304 E N 1.985 121.772 120.200 -0.687 0.000 2.489 304 E HA 0.024 4.374 4.350 0.000 0.000 0.204 304 E C -0.194 176.076 176.600 -0.550 0.000 1.006 304 E CA 0.253 56.378 56.400 -0.458 0.000 0.936 304 E CB 0.569 30.097 29.700 -0.286 0.000 1.002 304 E HN 0.642 nan 8.360 nan 0.000 0.488 305 D N 0.530 120.302 120.400 -1.047 0.000 2.427 305 D HA 0.079 4.719 4.640 0.000 0.000 0.224 305 D C -0.450 175.719 176.300 -0.218 0.000 1.157 305 D CA -0.030 53.591 54.000 -0.630 0.000 0.828 305 D CB -0.071 40.363 40.800 -0.610 0.000 0.974 305 D HN -0.016 nan 8.370 nan 0.000 0.498 306 F N 1.645 121.596 119.950 0.002 0.000 2.484 306 F HA 0.184 4.711 4.527 0.000 0.000 0.360 306 F C 1.535 177.392 175.800 0.094 0.000 1.101 306 F CA -0.545 57.548 58.000 0.155 0.000 1.251 306 F CB 0.470 39.605 39.000 0.225 0.000 1.132 306 F HN -0.404 nan 8.300 nan 0.000 0.570 307 R N 1.374 122.062 120.500 0.314 0.000 2.643 307 R HA 0.235 4.575 4.340 0.000 0.000 0.270 307 R C 0.386 176.827 176.300 0.234 0.000 1.061 307 R CA -0.281 55.930 56.100 0.185 0.000 1.107 307 R CB 0.333 30.705 30.300 0.120 0.000 0.999 307 R HN 0.774 nan 8.270 nan 0.000 0.460 308 S N 2.874 118.633 115.700 0.099 0.000 2.576 308 S HA 0.156 4.626 4.470 0.000 0.000 0.272 308 S C -2.077 172.552 174.600 0.048 0.000 1.352 308 S CA -1.313 56.891 58.200 0.006 0.000 1.021 308 S CB 0.404 63.564 63.200 -0.067 0.000 0.887 308 S HN 0.337 nan 8.310 nan 0.000 0.542 309 P HA 0.127 nan 4.420 nan 0.000 0.269 309 P C -0.057 177.245 177.300 0.002 0.000 1.217 309 P CA -0.256 62.871 63.100 0.044 0.000 0.783 309 P CB 0.188 31.870 31.700 -0.030 0.000 0.898 310 S N 0.548 116.256 115.700 0.012 0.000 2.549 310 S HA 0.227 4.697 4.470 0.000 0.000 0.283 310 S C 1.329 175.920 174.600 -0.016 0.000 1.320 310 S CA -0.048 58.149 58.200 -0.004 0.000 1.058 310 S CB 0.383 63.581 63.200 -0.002 0.000 0.882 310 S HN 0.525 nan 8.310 nan 0.000 0.498 311 A N 1.888 124.694 122.820 -0.024 0.000 2.272 311 A HA -0.091 4.229 4.320 0.000 0.000 0.213 311 A C 1.777 179.351 177.584 -0.016 0.000 1.183 311 A CA 1.334 53.354 52.037 -0.027 0.000 0.719 311 A CB -0.665 18.317 19.000 -0.029 0.000 0.771 311 A HN 0.987 nan 8.150 nan 0.000 0.484 312 D N -0.354 120.038 120.400 -0.013 0.000 2.350 312 D HA -0.076 4.564 4.640 0.000 0.000 0.213 312 D C 1.590 177.884 176.300 -0.008 0.000 1.031 312 D CA 1.122 55.115 54.000 -0.012 0.000 0.861 312 D CB -0.473 40.318 40.800 -0.015 0.000 0.926 312 D HN 0.434 nan 8.370 nan 0.000 0.520 313 S N -0.145 115.555 115.700 -0.000 0.000 2.515 313 S HA 0.064 4.534 4.470 0.000 0.000 0.231 313 S C 1.084 175.692 174.600 0.012 0.000 0.987 313 S CA -0.091 58.114 58.200 0.007 0.000 0.936 313 S CB -0.332 62.882 63.200 0.022 0.000 0.766 313 S HN 0.233 nan 8.310 nan 0.000 0.528 314 L N 0.742 121.972 121.223 0.012 0.000 2.322 314 L HA 0.648 4.988 4.340 0.000 0.000 0.269 314 L C -0.099 176.784 176.870 0.022 0.000 1.012 314 L CA -0.732 54.122 54.840 0.023 0.000 0.815 314 L CB 1.912 43.986 42.059 0.024 0.000 1.295 314 L HN 0.036 nan 8.230 nan 0.000 0.438 315 S N 1.257 116.984 115.700 0.045 0.000 2.640 315 S HA 0.590 5.060 4.470 0.000 0.000 0.320 315 S C -0.597 174.068 174.600 0.108 0.000 1.097 315 S CA -0.696 57.535 58.200 0.053 0.000 1.092 315 S CB 0.919 64.145 63.200 0.043 0.000 0.988 315 S HN 0.412 nan 8.310 nan 0.000 0.470 316 V N 4.220 124.188 119.914 0.089 0.000 2.973 316 V HA 0.594 4.714 4.120 0.000 0.000 0.314 316 V C 1.263 177.410 176.094 0.088 0.000 1.066 316 V CA -0.456 61.924 62.300 0.134 0.000 1.021 316 V CB 0.789 32.659 31.823 0.078 0.000 1.076 316 V HN 0.863 nan 8.190 nan 0.000 0.462 317 I N 1.552 122.160 120.570 0.063 0.000 2.233 317 I HA 0.358 4.528 4.170 0.000 0.000 0.243 317 I C 1.370 177.474 176.117 -0.021 0.000 1.093 317 I CA 1.569 62.840 61.300 -0.049 0.000 1.380 317 I CB -0.596 37.285 38.000 -0.198 0.000 1.067 317 I HN 1.186 nan 8.210 nan 0.000 0.413 318 G N 0.980 109.778 108.800 -0.002 0.000 2.788 318 G HA2 -0.162 3.798 3.960 0.000 0.000 0.686 318 G HA3 -0.162 3.798 3.960 0.000 0.000 0.686 318 G C 0.083 174.968 174.900 -0.024 0.000 1.147 318 G CA -0.357 44.738 45.100 -0.008 0.000 0.755 318 G HN 0.306 nan 8.290 nan 0.000 0.634 319 E N 0.312 120.499 120.200 -0.021 0.000 2.058 319 E HA -0.160 4.191 4.350 0.000 0.000 0.194 319 E C 1.895 178.471 176.600 -0.041 0.000 0.997 319 E CA 1.629 58.011 56.400 -0.030 0.000 0.801 319 E CB -0.012 29.672 29.700 -0.025 0.000 0.746 319 E HN 0.599 nan 8.360 nan 0.000 0.450 320 D N 0.529 120.907 120.400 -0.036 0.000 2.092 320 D HA -0.172 4.468 4.640 0.000 0.000 0.193 320 D C 1.944 178.216 176.300 -0.048 0.000 0.994 320 D CA 0.808 54.784 54.000 -0.039 0.000 0.828 320 D CB -0.308 40.475 40.800 -0.029 0.000 0.963 320 D HN 0.070 nan 8.370 nan 0.000 0.450 321 L N 0.776 121.969 121.223 -0.049 0.000 2.093 321 L HA -0.033 4.307 4.340 0.000 0.000 0.208 321 L C 2.146 178.966 176.870 -0.084 0.000 1.085 321 L CA 1.131 55.932 54.840 -0.066 0.000 0.755 321 L CB -0.531 41.490 42.059 -0.064 0.000 0.904 321 L HN 0.011 nan 8.230 nan 0.000 0.435 322 I N -0.467 120.053 120.570 -0.084 0.000 2.127 322 I HA -0.323 3.847 4.170 0.000 0.000 0.241 322 I C 2.405 178.483 176.117 -0.064 0.000 1.075 322 I CA 1.629 62.876 61.300 -0.087 0.000 1.334 322 I CB -0.301 37.657 38.000 -0.070 0.000 1.040 322 I HN 0.345 nan 8.210 nan 0.000 0.405 323 E N 0.606 120.765 120.200 -0.067 0.000 2.051 323 E HA -0.259 4.091 4.350 0.000 0.000 0.192 323 E C 2.249 178.813 176.600 -0.060 0.000 0.991 323 E CA 1.163 57.517 56.400 -0.077 0.000 0.799 323 E CB -0.203 29.439 29.700 -0.097 0.000 0.748 323 E HN 0.393 nan 8.360 nan 0.000 0.449 324 L N 0.583 121.772 121.223 -0.057 0.000 2.013 324 L HA -0.185 4.155 4.340 0.000 0.000 0.212 324 L C 2.313 179.156 176.870 -0.044 0.000 1.073 324 L CA 2.010 56.819 54.840 -0.051 0.000 0.753 324 L CB -0.471 41.554 42.059 -0.056 0.000 0.890 324 L HN 0.180 nan 8.230 nan 0.000 0.432 325 G N -0.815 107.955 108.800 -0.050 0.000 2.394 325 G HA2 -0.190 3.770 3.960 0.000 0.000 0.215 325 G HA3 -0.190 3.770 3.960 0.000 0.000 0.215 325 G C 1.542 176.462 174.900 0.033 0.000 1.165 325 G CA 0.761 45.837 45.100 -0.041 0.000 0.784 325 G HN 0.367 nan 8.290 nan 0.000 0.535 326 L N -0.208 121.061 121.223 0.076 0.000 2.046 326 L HA -0.074 4.266 4.340 0.000 0.000 0.208 326 L C 2.959 179.947 176.870 0.196 0.000 1.077 326 L CA 1.353 56.318 54.840 0.208 0.000 0.747 326 L CB -0.253 41.860 42.059 0.089 0.000 0.896 326 L HN 0.162 nan 8.230 nan 0.000 0.432 327 K N -0.024 120.413 120.400 0.063 0.000 2.025 327 K HA -0.209 4.111 4.320 0.000 0.000 0.207 327 K C 2.128 178.743 176.600 0.024 0.000 1.049 327 K CA 1.206 57.515 56.287 0.037 0.000 0.933 327 K CB -0.064 32.429 32.500 -0.011 0.000 0.714 327 K HN -0.051 nan 8.250 nan 0.000 0.438 328 K N 0.963 121.359 120.400 -0.007 0.000 2.032 328 K HA -0.126 4.194 4.320 0.000 0.000 0.209 328 K C 1.702 178.257 176.600 -0.075 0.000 1.048 328 K CA 1.391 57.657 56.287 -0.036 0.000 0.927 328 K CB -0.057 32.413 32.500 -0.050 0.000 0.712 328 K HN 0.004 nan 8.250 nan 0.000 0.441 329 I N -0.575 119.916 120.570 -0.132 0.000 2.400 329 I HA -0.062 4.108 4.170 0.000 0.000 0.248 329 I C 1.397 177.229 176.117 -0.477 0.000 1.109 329 I CA 1.213 62.288 61.300 -0.375 0.000 1.425 329 I CB -0.653 36.974 38.000 -0.621 0.000 1.094 329 I HN 0.051 nan 8.210 nan 0.000 0.425 330 F N 0.043 119.984 119.950 -0.014 0.000 2.706 330 F HA 0.230 4.757 4.527 0.000 0.000 0.308 330 F C 0.870 176.658 175.800 -0.021 0.000 1.095 330 F CA -0.497 57.491 58.000 -0.019 0.000 1.244 330 F CB -0.493 38.493 39.000 -0.023 0.000 1.063 330 F HN 0.057 nan 8.300 nan 0.000 0.582 331 N N 1.548 120.321 118.700 0.122 0.000 2.678 331 N HA -0.160 4.580 4.740 0.000 0.000 0.268 331 N C -2.701 172.857 175.510 0.080 0.000 1.010 331 N CA -0.000 53.093 53.050 0.072 0.000 0.784 331 N CB -0.413 38.099 38.487 0.042 0.000 0.905 331 N HN 0.106 nan 8.380 nan 0.000 0.552 332 P HA 0.207 nan 4.420 nan 0.000 0.278 332 P C -0.039 177.298 177.300 0.063 0.000 1.266 332 P CA -0.273 62.864 63.100 0.061 0.000 0.807 332 P CB 0.778 32.499 31.700 0.035 0.000 1.094 333 D N -0.819 119.644 120.400 0.105 0.000 2.224 333 D HA 0.017 4.657 4.640 0.000 0.000 0.205 333 D C 0.237 176.569 176.300 0.053 0.000 0.965 333 D CA 1.493 55.576 54.000 0.139 0.000 0.852 333 D CB -0.083 40.885 40.800 0.279 0.000 0.947 333 D HN 0.326 nan 8.370 nan 0.000 0.494 334 F N -0.188 119.623 119.950 -0.231 0.000 2.591 334 F HA 0.543 5.070 4.527 0.000 0.000 0.309 334 F C -1.746 173.931 175.800 -0.205 0.000 1.098 334 F CA -0.952 56.787 58.000 -0.434 0.000 0.937 334 F CB 1.633 39.936 39.000 -1.161 0.000 1.250 334 F HN -0.177 nan 8.300 nan 0.000 0.447 335 A N 3.535 125.689 122.820 -1.111 0.000 2.515 335 A HA 1.009 5.329 4.320 0.000 0.000 0.298 335 A C -1.809 175.144 177.584 -1.052 0.000 1.059 335 A CA -0.139 51.384 52.037 -0.856 0.000 0.698 335 A CB 1.460 20.241 19.000 -0.365 0.000 1.289 335 A HN 1.839 nan 8.150 nan 0.000 0.404 336 A N 0.427 122.889 122.820 -0.597 0.000 2.606 336 A HA 0.972 5.292 4.320 0.000 0.000 0.293 336 A C -0.381 177.126 177.584 -0.128 0.000 1.082 336 A CA 0.157 52.002 52.037 -0.320 0.000 0.685 336 A CB 1.251 20.163 19.000 -0.147 0.000 1.284 336 A HN 2.527 nan 8.150 nan 0.000 0.408 337 S N -0.354 115.303 115.700 -0.071 0.000 2.596 337 S HA 0.827 5.297 4.470 0.000 0.000 0.270 337 S C -1.319 173.273 174.600 -0.013 0.000 1.155 337 S CA -0.492 57.689 58.200 -0.033 0.000 0.827 337 S CB 1.382 64.557 63.200 -0.042 0.000 1.130 337 S HN 2.072 nan 8.310 nan 0.000 0.467 338 I N 0.753 121.323 120.570 -0.001 0.000 2.644 338 I HA 0.560 4.730 4.170 0.000 0.000 0.291 338 I C -1.124 174.996 176.117 0.005 0.000 1.180 338 I CA 0.100 61.401 61.300 0.000 0.000 1.040 338 I CB 2.326 40.327 38.000 0.003 0.000 1.255 338 I HN 0.825 nan 8.210 nan 0.000 0.422 339 T N 7.005 121.559 114.554 -0.001 0.000 2.781 339 T HA 0.463 4.813 4.350 0.000 0.000 0.305 339 T C 0.177 174.868 174.700 -0.016 0.000 1.001 339 T CA -0.588 61.512 62.100 0.001 0.000 0.950 339 T CB 0.244 69.112 68.868 0.001 0.000 0.955 339 T HN 0.365 nan 8.240 nan 0.000 0.471 340 R N 2.456 122.941 120.500 -0.024 0.000 2.707 340 R HA 0.298 4.638 4.340 0.000 0.000 0.270 340 R C 0.498 176.755 176.300 -0.072 0.000 1.083 340 R CA -0.447 55.625 56.100 -0.047 0.000 1.182 340 R CB 0.793 31.061 30.300 -0.054 0.000 1.084 340 R HN 0.542 nan 8.270 nan 0.000 0.528 341 K N 1.928 122.278 120.400 -0.085 0.000 2.319 341 K HA 0.140 4.460 4.320 0.000 0.000 0.265 341 K C -2.085 174.415 176.600 -0.167 0.000 1.000 341 K CA -1.258 54.968 56.287 -0.102 0.000 0.943 341 K CB 0.002 32.450 32.500 -0.086 0.000 0.950 341 K HN 0.277 nan 8.250 nan 0.000 0.485 342 P HA 0.030 nan 4.420 nan 0.000 0.268 342 P C -0.684 176.411 177.300 -0.342 0.000 1.204 342 P CA 0.164 63.114 63.100 -0.249 0.000 0.768 342 P CB 0.683 32.289 31.700 -0.157 0.000 0.842 343 K N 1.177 121.218 120.400 -0.597 0.000 2.246 343 K HA 0.883 5.203 4.320 0.000 0.000 0.239 343 K C -0.667 175.686 176.600 -0.411 0.000 1.089 343 K CA -0.963 54.978 56.287 -0.576 0.000 0.892 343 K CB 1.865 33.934 32.500 -0.717 0.000 1.334 343 K HN 0.426 nan 8.250 nan 0.000 0.507 344 A N 0.598 123.379 122.820 -0.065 0.000 2.414 344 A HA 0.666 4.986 4.320 0.000 0.000 0.306 344 A C -1.807 176.214 177.584 0.729 0.000 1.054 344 A CA -0.697 51.499 52.037 0.265 0.000 0.724 344 A CB 0.969 19.896 19.000 -0.121 0.000 1.267 344 A HN 0.688 nan 8.150 nan 0.000 0.418 345 Y N -0.079 120.519 120.300 0.497 0.000 2.421 345 Y HA 0.580 5.131 4.550 0.000 0.000 0.339 345 Y C 0.145 176.119 175.900 0.125 0.000 0.996 345 Y CA -0.815 57.453 58.100 0.280 0.000 1.046 345 Y CB 1.414 39.905 38.460 0.053 0.000 1.226 345 Y HN 0.868 nan 8.280 nan 0.000 0.445 346 Q N 3.858 123.509 119.800 -0.248 0.000 2.453 346 Q HA -0.241 4.099 4.340 0.000 0.000 0.294 346 Q C 1.188 176.889 176.000 -0.499 0.000 1.295 346 Q CA 1.416 57.010 55.803 -0.350 0.000 0.853 346 Q CB -1.610 26.963 28.738 -0.275 0.000 1.193 346 Q HN 1.744 nan 8.270 nan 0.000 0.461 347 G N -1.019 107.582 108.800 -0.331 0.000 2.205 347 G HA2 -0.308 3.652 3.960 0.000 0.000 0.261 347 G HA3 -0.308 3.652 3.960 0.000 0.000 0.261 347 G C -0.157 174.552 174.900 -0.319 0.000 0.980 347 G CA 0.393 45.316 45.100 -0.295 0.000 0.632 347 G HN 0.567 nan 8.290 nan 0.000 0.533 348 H N 1.427 120.388 119.070 -0.182 0.000 2.552 348 H HA 0.402 4.958 4.556 0.000 0.000 0.311 348 H C -2.379 173.002 175.328 0.088 0.000 1.071 348 H CA -1.896 54.084 56.048 -0.113 0.000 1.307 348 H CB 1.407 30.983 29.762 -0.310 0.000 1.416 348 H HN 0.146 nan 8.280 nan 0.000 0.464 349 P HA 0.024 nan 4.420 nan 0.000 0.268 349 P C -0.545 176.949 177.300 0.323 0.000 1.205 349 P CA 0.243 63.443 63.100 0.166 0.000 0.771 349 P CB 0.263 32.010 31.700 0.079 0.000 0.858 350 F N 0.781 120.782 119.950 0.084 0.000 2.654 350 F HA 0.755 5.282 4.527 0.000 0.000 0.308 350 F C -1.774 174.029 175.800 0.004 0.000 1.108 350 F CA -1.255 56.783 58.000 0.063 0.000 0.957 350 F CB 1.166 40.240 39.000 0.124 0.000 1.309 350 F HN 0.053 nan 8.300 nan 0.000 0.446 351 I N 2.954 123.535 120.570 0.018 0.000 2.582 351 I HA 0.508 4.678 4.170 0.000 0.000 0.292 351 I C -1.135 174.992 176.117 0.017 0.000 1.066 351 I CA -1.267 59.976 61.300 -0.094 0.000 1.053 351 I CB 2.314 40.272 38.000 -0.071 0.000 1.241 351 I HN 0.543 nan 8.210 nan 0.000 0.421 352 V N 5.869 125.793 119.914 0.017 0.000 2.427 352 V HA 0.363 4.483 4.120 0.000 0.000 0.286 352 V C -0.170 175.939 176.094 0.025 0.000 1.034 352 V CA -0.549 61.781 62.300 0.049 0.000 0.893 352 V CB 1.569 33.454 31.823 0.103 0.000 0.982 352 V HN 0.674 nan 8.190 nan 0.000 0.452 353 E N 2.932 123.164 120.200 0.053 0.000 2.227 353 E HA 0.818 5.168 4.350 0.000 0.000 0.268 353 E C -0.636 176.017 176.600 0.089 0.000 0.907 353 E CA -0.764 55.681 56.400 0.074 0.000 0.786 353 E CB 2.450 32.220 29.700 0.116 0.000 1.191 353 E HN 0.771 nan 8.360 nan 0.000 0.411 354 A N 1.424 124.280 122.820 0.061 0.000 2.475 354 A HA 0.836 5.156 4.320 0.000 0.000 0.301 354 A C -0.567 177.044 177.584 0.045 0.000 1.059 354 A CA -0.446 51.631 52.037 0.066 0.000 0.710 354 A CB 1.999 21.032 19.000 0.055 0.000 1.288 354 A HN 0.610 nan 8.150 nan 0.000 0.408 355 G N -0.762 108.067 108.800 0.049 0.000 2.612 355 G HA2 0.661 4.621 3.960 0.000 0.000 0.298 355 G HA3 0.661 4.621 3.960 0.000 0.000 0.298 355 G C -1.713 173.202 174.900 0.025 0.000 1.336 355 G CA -0.535 44.577 45.100 0.019 0.000 0.953 355 G HN 1.598 nan 8.290 nan 0.000 0.482 356 V N 0.141 120.058 119.914 0.006 0.000 2.709 356 V HA 0.865 4.985 4.120 0.000 0.000 0.308 356 V C -0.517 175.568 176.094 -0.016 0.000 1.062 356 V CA -0.292 62.024 62.300 0.026 0.000 0.901 356 V CB 1.578 33.474 31.823 0.122 0.000 1.003 356 V HN 1.532 nan 8.190 nan 0.000 0.425 357 A N 5.867 128.666 122.820 -0.034 0.000 2.386 357 A HA 0.925 5.245 4.320 0.000 0.000 0.311 357 A C -1.586 176.043 177.584 0.075 0.000 1.068 357 A CA -0.496 51.521 52.037 -0.033 0.000 0.743 357 A CB 1.525 20.444 19.000 -0.135 0.000 1.258 357 A HN 1.092 nan 8.150 nan 0.000 0.429 358 F N 1.458 121.406 119.950 -0.005 0.000 2.569 358 F HA 0.603 5.130 4.527 0.000 0.000 0.312 358 F C 0.696 176.526 175.800 0.049 0.000 1.109 358 F CA 0.982 59.001 58.000 0.032 0.000 0.919 358 F CB 1.942 41.000 39.000 0.097 0.000 1.211 358 F HN 1.624 nan 8.300 nan 0.000 0.446 359 G N 2.754 111.315 108.800 -0.397 0.000 2.553 359 G HA2 0.287 4.247 3.960 0.000 0.000 0.242 359 G HA3 0.287 4.247 3.960 0.000 0.000 0.242 359 G C 0.685 175.562 174.900 -0.038 0.000 1.277 359 G CA 0.077 45.088 45.100 -0.148 0.000 0.910 359 G HN 2.287 nan 8.290 nan 0.000 0.576 360 G N -1.657 107.165 108.800 0.037 0.000 2.611 360 G HA2 -0.070 3.890 3.960 0.000 0.000 0.301 360 G HA3 -0.070 3.890 3.960 0.000 0.000 0.301 360 G C 1.460 176.376 174.900 0.027 0.000 1.233 360 G CA 1.875 47.002 45.100 0.045 0.000 0.993 360 G HN 2.208 nan 8.290 nan 0.000 0.553 361 S N 0.543 116.271 115.700 0.047 0.000 2.603 361 S HA 0.266 4.736 4.470 0.000 0.000 0.220 361 S C 1.267 175.906 174.600 0.065 0.000 0.967 361 S CA 0.419 58.648 58.200 0.048 0.000 0.920 361 S CB -0.086 63.143 63.200 0.049 0.000 0.773 361 S HN 0.507 nan 8.310 nan 0.000 0.529 362 I N 3.485 124.090 120.570 0.060 0.000 2.668 362 I HA 0.065 4.235 4.170 0.000 0.000 0.285 362 I C -2.283 173.813 176.117 -0.035 0.000 1.168 362 I CA -1.796 59.522 61.300 0.029 0.000 1.424 362 I CB 0.126 38.060 38.000 -0.110 0.000 1.377 362 I HN -0.039 nan 8.210 nan 0.000 0.560 363 P HA 0.071 nan 4.420 nan 0.000 0.270 363 P C -0.712 176.524 177.300 -0.107 0.000 1.223 363 P CA -0.295 62.775 63.100 -0.049 0.000 0.785 363 P CB 0.453 32.136 31.700 -0.027 0.000 0.923 364 V N 1.067 120.917 119.914 -0.107 0.000 2.546 364 V HA 0.703 4.824 4.120 0.000 0.000 0.284 364 V C 0.969 176.960 176.094 -0.171 0.000 1.050 364 V CA 0.337 62.548 62.300 -0.148 0.000 0.981 364 V CB 0.538 32.298 31.823 -0.105 0.000 0.990 364 V HN 0.877 nan 8.190 nan 0.000 0.474 365 G N 2.595 111.231 108.800 -0.273 0.000 2.645 365 G HA2 0.526 4.486 3.960 0.000 0.000 0.292 365 G HA3 0.526 4.486 3.960 0.000 0.000 0.292 365 G C -0.382 174.261 174.900 -0.428 0.000 1.415 365 G CA -0.415 44.522 45.100 -0.272 0.000 0.785 365 G HN 0.549 nan 8.290 nan 0.000 0.483 366 E N -0.580 119.436 120.200 -0.307 0.000 2.474 366 E HA 0.158 4.508 4.350 0.000 0.000 0.195 366 E C 0.278 176.708 176.600 -0.283 0.000 1.039 366 E CA 0.310 56.538 56.400 -0.287 0.000 0.881 366 E CB 0.384 30.026 29.700 -0.097 0.000 0.970 366 E HN 0.600 nan 8.360 nan 0.000 0.486 367 E N -0.049 119.962 120.200 -0.315 0.000 2.408 367 E HA 0.432 4.783 4.350 0.000 0.000 0.275 367 E C -2.877 173.603 176.600 -0.201 0.000 0.935 367 E CA -2.620 53.688 56.400 -0.152 0.000 0.775 367 E CB 1.369 31.066 29.700 -0.006 0.000 1.277 367 E HN -0.249 nan 8.360 nan 0.000 0.455 368 P HA 0.171 nan 4.420 nan 0.000 0.272 368 P C -0.472 176.774 177.300 -0.090 0.000 1.223 368 P CA -0.190 62.839 63.100 -0.118 0.000 0.784 368 P CB 0.449 32.023 31.700 -0.210 0.000 0.923 369 I N 1.351 121.864 120.570 -0.095 0.000 2.471 369 I HA 0.076 4.246 4.170 0.000 0.000 0.286 369 I C 0.005 176.115 176.117 -0.010 0.000 1.079 369 I CA -0.144 61.140 61.300 -0.026 0.000 1.398 369 I CB 0.493 38.452 38.000 -0.069 0.000 1.403 369 I HN -0.029 nan 8.210 nan 0.000 0.530 370 V N 7.930 127.911 119.914 0.112 0.000 2.370 370 V HA 0.305 4.425 4.120 0.000 0.000 0.283 370 V C -0.222 175.955 176.094 0.139 0.000 1.023 370 V CA -0.650 61.730 62.300 0.133 0.000 0.857 370 V CB 1.518 33.481 31.823 0.234 0.000 0.985 370 V HN 0.323 nan 8.190 nan 0.000 0.443 371 L N 6.571 127.863 121.223 0.115 0.000 2.276 371 L HA 0.563 4.903 4.340 0.000 0.000 0.286 371 L C 0.250 177.178 176.870 0.096 0.000 1.024 371 L CA -0.170 54.726 54.840 0.093 0.000 0.826 371 L CB 1.171 43.352 42.059 0.203 0.000 1.211 371 L HN 0.562 nan 8.230 nan 0.000 0.422 372 R N 3.683 124.154 120.500 -0.049 0.000 2.460 372 R HA 0.658 4.998 4.340 0.000 0.000 0.303 372 R C -1.394 174.807 176.300 -0.165 0.000 0.968 372 R CA -0.555 55.564 56.100 0.032 0.000 0.889 372 R CB 1.635 31.981 30.300 0.076 0.000 1.123 372 R HN 0.369 nan 8.270 nan 0.000 0.455 373 Y N 0.078 120.482 120.300 0.173 0.000 2.524 373 Y HA 0.650 5.200 4.550 0.000 0.000 0.347 373 Y C -0.357 175.740 175.900 0.328 0.000 1.005 373 Y CA -1.069 57.156 58.100 0.207 0.000 1.025 373 Y CB 2.572 41.099 38.460 0.111 0.000 1.275 373 Y HN 0.624 nan 8.280 nan 0.000 0.460 374 A N 2.053 125.151 122.820 0.463 0.000 2.381 374 A HA 0.581 4.901 4.320 0.000 0.000 0.299 374 A C -0.623 177.185 177.584 0.374 0.000 1.049 374 A CA -1.007 51.238 52.037 0.347 0.000 0.715 374 A CB 0.463 19.598 19.000 0.225 0.000 1.222 374 A HN 0.883 nan 8.150 nan 0.000 0.428 375 N N 1.522 120.426 118.700 0.340 0.000 2.707 375 N HA -0.202 4.538 4.740 0.000 0.000 0.253 375 N C 0.108 175.819 175.510 0.334 0.000 0.998 375 N CA 1.669 54.917 53.050 0.331 0.000 0.751 375 N CB -1.194 37.411 38.487 0.197 0.000 0.920 375 N HN 0.891 nan 8.380 nan 0.000 0.539 376 K N -2.879 117.756 120.400 0.391 0.000 3.407 376 K HA -0.217 4.103 4.320 0.000 0.000 0.312 376 K C -0.244 176.443 176.600 0.145 0.000 1.302 376 K CA 1.111 57.447 56.287 0.081 0.000 0.931 376 K CB -1.431 31.103 32.500 0.058 0.000 1.257 376 K HN 0.509 nan 8.250 nan 0.000 0.454 377 I N 2.306 123.017 120.570 0.236 0.000 2.336 377 I HA 0.234 4.404 4.170 0.000 0.000 0.292 377 I C -2.028 174.199 176.117 0.184 0.000 0.991 377 I CA -2.523 58.889 61.300 0.186 0.000 1.227 377 I CB 1.039 39.172 38.000 0.223 0.000 1.366 377 I HN -0.215 nan 8.210 nan 0.000 0.466 378 P HA 0.194 nan 4.420 nan 0.000 0.276 378 P C -0.814 176.450 177.300 -0.060 0.000 1.243 378 P CA -0.105 62.819 63.100 -0.293 0.000 0.768 378 P CB 0.677 32.162 31.700 -0.358 0.000 0.856 379 L N 4.815 125.987 121.223 -0.086 0.000 2.305 379 L HA 0.332 4.672 4.340 0.000 0.000 0.281 379 L C 1.637 178.525 176.870 0.031 0.000 1.085 379 L CA -0.256 54.623 54.840 0.065 0.000 0.813 379 L CB 0.753 42.868 42.059 0.093 0.000 1.157 379 L HN 0.387 nan 8.230 nan 0.000 0.436 380 I N 1.033 121.671 120.570 0.113 0.000 4.033 380 I HA 0.080 4.250 4.170 0.000 0.000 0.296 380 I C 0.062 176.098 176.117 -0.134 0.000 1.210 380 I CA -0.129 61.165 61.300 -0.011 0.000 1.341 380 I CB 0.589 38.602 38.000 0.023 0.000 1.369 380 I HN 0.382 nan 8.210 nan 0.000 0.453 381 Y N 1.497 121.729 120.300 -0.115 0.000 2.374 381 Y HA 0.161 4.711 4.550 0.000 0.000 0.322 381 Y C 0.384 176.219 175.900 -0.107 0.000 1.275 381 Y CA -0.597 57.412 58.100 -0.152 0.000 1.307 381 Y CB 0.570 38.919 38.460 -0.185 0.000 1.282 381 Y HN 0.069 nan 8.280 nan 0.000 0.509 382 D N -0.169 120.255 120.400 0.040 0.000 2.837 382 D HA -0.234 4.406 4.640 0.000 0.000 0.230 382 D C 1.080 177.330 176.300 -0.083 0.000 1.152 382 D CA 1.225 55.214 54.000 -0.018 0.000 0.736 382 D CB -1.116 39.703 40.800 0.030 0.000 1.084 382 D HN 0.879 nan 8.370 nan 0.000 0.429 383 E N 0.573 120.670 120.200 -0.172 0.000 2.110 383 E HA -0.184 4.166 4.350 0.000 0.000 0.193 383 E C 1.498 177.857 176.600 -0.402 0.000 0.988 383 E CA 0.883 57.154 56.400 -0.216 0.000 0.804 383 E CB -0.127 29.414 29.700 -0.264 0.000 0.745 383 E HN 0.205 nan 8.360 nan 0.000 0.458 384 K N 0.316 120.334 120.400 -0.636 0.000 2.439 384 K HA 0.082 4.402 4.320 0.000 0.000 0.197 384 K C 1.262 177.693 176.600 -0.282 0.000 1.041 384 K CA 0.860 56.640 56.287 -0.845 0.000 0.970 384 K CB 0.231 32.322 32.500 -0.682 0.000 0.773 384 K HN -0.008 nan 8.250 nan 0.000 0.479 385 S N 0.453 116.076 115.700 -0.129 0.000 2.554 385 S HA 0.030 4.500 4.470 0.000 0.000 0.226 385 S C -0.081 174.552 174.600 0.056 0.000 0.980 385 S CA -0.345 57.853 58.200 -0.005 0.000 0.939 385 S CB 0.164 63.361 63.200 -0.006 0.000 0.832 385 S HN 0.260 nan 8.310 nan 0.000 0.486 386 D N 1.262 121.712 120.400 0.083 0.000 2.372 386 D HA 0.060 4.700 4.640 0.000 0.000 0.243 386 D C 1.241 177.635 176.300 0.157 0.000 1.121 386 D CA 0.023 54.098 54.000 0.125 0.000 0.898 386 D CB 1.633 42.525 40.800 0.153 0.000 1.202 386 D HN -0.002 nan 8.370 nan 0.000 0.428 387 V N 4.918 124.892 119.914 0.100 0.000 2.594 387 V HA -0.207 3.913 4.120 0.000 0.000 0.253 387 V C 2.165 178.320 176.094 0.101 0.000 1.069 387 V CA 1.403 63.751 62.300 0.080 0.000 1.082 387 V CB -0.318 31.513 31.823 0.013 0.000 0.680 387 V HN 0.562 nan 8.190 nan 0.000 0.469 388 I N -0.866 119.777 120.570 0.122 0.000 2.226 388 I HA -0.262 3.908 4.170 0.000 0.000 0.245 388 I C 2.360 178.581 176.117 0.174 0.000 1.100 388 I CA 2.185 63.564 61.300 0.132 0.000 1.374 388 I CB -0.514 37.574 38.000 0.146 0.000 1.057 388 I HN 0.517 nan 8.210 nan 0.000 0.413 389 W N 2.590 123.923 121.300 0.056 0.000 2.363 389 W HA -0.219 4.441 4.660 0.000 0.000 0.296 389 W C 2.478 179.037 176.519 0.068 0.000 1.212 389 W CA 1.583 58.968 57.345 0.066 0.000 1.260 389 W CB -0.122 29.369 29.460 0.052 0.000 1.131 389 W HN 0.130 nan 8.180 nan 0.000 0.530 390 K N 0.235 120.789 120.400 0.256 0.000 2.009 390 K HA -0.202 4.118 4.320 0.000 0.000 0.210 390 K C 1.860 178.485 176.600 0.041 0.000 1.049 390 K CA 2.105 58.483 56.287 0.151 0.000 0.929 390 K CB -0.455 32.123 32.500 0.130 0.000 0.714 390 K HN -0.027 nan 8.250 nan 0.000 0.440 391 V N 0.803 120.735 119.914 0.030 0.000 2.295 391 V HA -0.233 3.887 4.120 0.000 0.000 0.246 391 V C 2.375 178.442 176.094 -0.045 0.000 1.049 391 V CA 1.580 63.875 62.300 -0.008 0.000 1.024 391 V CB -0.275 31.550 31.823 0.003 0.000 0.648 391 V HN 0.154 nan 8.190 nan 0.000 0.447 392 V N 0.238 120.124 119.914 -0.046 0.000 2.287 392 V HA -0.332 3.788 4.120 0.000 0.000 0.248 392 V C 2.488 178.567 176.094 -0.024 0.000 1.053 392 V CA 2.464 64.758 62.300 -0.011 0.000 1.027 392 V CB -0.692 31.083 31.823 -0.079 0.000 0.646 392 V HN 0.713 nan 8.190 nan 0.000 0.447 393 E N 0.296 120.382 120.200 -0.191 0.000 2.118 393 E HA -0.274 4.076 4.350 0.000 0.000 0.195 393 E C 2.085 178.674 176.600 -0.019 0.000 0.992 393 E CA 1.807 58.134 56.400 -0.122 0.000 0.804 393 E CB -0.143 29.475 29.700 -0.137 0.000 0.741 393 E HN 0.702 nan 8.360 nan 0.000 0.458 394 E N -0.255 119.922 120.200 -0.039 0.000 2.285 394 E HA -0.008 4.342 4.350 0.000 0.000 0.194 394 E C 0.003 176.546 176.600 -0.095 0.000 0.997 394 E CA -0.238 56.139 56.400 -0.038 0.000 0.845 394 E CB 0.150 29.836 29.700 -0.024 0.000 0.782 394 E HN 0.191 nan 8.360 nan 0.000 0.491 395 L N 1.919 123.029 121.223 -0.187 0.000 2.455 395 L HA -0.018 4.322 4.340 0.000 0.000 0.272 395 L C -0.107 176.521 176.870 -0.403 0.000 1.174 395 L CA 0.294 54.907 54.840 -0.379 0.000 0.869 395 L CB 0.628 42.250 42.059 -0.728 0.000 1.130 395 L HN -0.161 nan 8.230 nan 0.000 0.474 396 D N 3.864 124.106 120.400 -0.264 0.000 2.402 396 D HA 0.017 4.657 4.640 0.000 0.000 0.235 396 D C 0.319 176.544 176.300 -0.125 0.000 1.226 396 D CA -0.009 53.903 54.000 -0.145 0.000 0.918 396 D CB 0.252 40.993 40.800 -0.098 0.000 1.043 396 D HN 0.476 nan 8.370 nan 0.000 0.506 397 W N 2.872 124.210 121.300 0.064 0.000 2.611 397 W HA 0.008 4.668 4.660 0.000 0.000 0.251 397 W C 2.092 178.608 176.519 -0.004 0.000 1.265 397 W CA -0.112 57.273 57.345 0.065 0.000 1.295 397 W CB 0.177 29.586 29.460 -0.085 0.000 1.129 397 W HN 0.335 nan 8.180 nan 0.000 0.630 398 K N 0.422 120.895 120.400 0.122 0.000 2.148 398 K HA -0.105 4.215 4.320 0.000 0.000 0.204 398 K C 1.869 178.427 176.600 -0.069 0.000 1.050 398 K CA 1.026 57.329 56.287 0.026 0.000 0.942 398 K CB -0.194 32.311 32.500 0.009 0.000 0.724 398 K HN 0.163 nan 8.250 nan 0.000 0.446 399 R N -0.453 119.939 120.500 -0.181 0.000 2.237 399 R HA -0.100 4.240 4.340 0.000 0.000 0.219 399 R C 0.708 176.647 176.300 -0.602 0.000 1.080 399 R CA 1.012 56.849 56.100 -0.439 0.000 0.995 399 R CB 0.053 29.964 30.300 -0.649 0.000 0.875 399 R HN 0.264 nan 8.270 nan 0.000 0.462 400 Y N -1.123 119.160 120.300 -0.029 0.000 2.636 400 Y HA 0.310 4.860 4.550 0.000 0.000 0.260 400 Y C 1.289 177.169 175.900 -0.033 0.000 1.177 400 Y CA 0.095 58.189 58.100 -0.011 0.000 1.209 400 Y CB 1.182 39.676 38.460 0.056 0.000 1.166 400 Y HN 0.185 nan 8.280 nan 0.000 0.531 401 G N 0.436 109.248 108.800 0.020 0.000 2.179 401 G HA2 -0.257 3.703 3.960 0.000 0.000 0.220 401 G HA3 -0.257 3.703 3.960 0.000 0.000 0.220 401 G C 0.087 174.954 174.900 -0.055 0.000 0.990 401 G CA -0.293 44.778 45.100 -0.048 0.000 0.646 401 G HN 0.269 nan 8.290 nan 0.000 0.517 402 I N 2.687 123.252 120.570 -0.008 0.000 2.293 402 I HA 0.169 4.340 4.170 0.000 0.000 0.299 402 I C 1.835 177.953 176.117 0.002 0.000 1.153 402 I CA -0.223 61.050 61.300 -0.045 0.000 1.302 402 I CB 0.801 38.693 38.000 -0.179 0.000 1.460 402 I HN 0.332 nan 8.210 nan 0.000 0.552 403 E N 4.177 124.389 120.200 0.020 0.000 2.046 403 E HA -0.079 4.271 4.350 0.000 0.000 0.190 403 E C 0.771 177.411 176.600 0.066 0.000 0.982 403 E CA 0.724 57.143 56.400 0.032 0.000 0.800 403 E CB -0.361 29.352 29.700 0.022 0.000 0.756 403 E HN 0.509 nan 8.360 nan 0.000 0.449 404 S N 0.484 116.247 115.700 0.106 0.000 2.713 404 S HA 0.273 4.743 4.470 0.000 0.000 0.283 404 S C 0.468 175.191 174.600 0.206 0.000 1.161 404 S CA -0.510 57.770 58.200 0.133 0.000 0.999 404 S CB 1.418 64.697 63.200 0.131 0.000 1.039 404 S HN -0.001 nan 8.310 nan 0.000 0.548 405 D N 0.034 120.534 120.400 0.167 0.000 2.323 405 D HA 0.041 4.681 4.640 0.000 0.000 0.209 405 D C 0.024 176.412 176.300 0.146 0.000 0.973 405 D CA 0.893 54.999 54.000 0.176 0.000 0.874 405 D CB 0.192 41.050 40.800 0.097 0.000 0.930 405 D HN 0.499 nan 8.370 nan 0.000 0.521 406 Q N -0.105 119.769 119.800 0.123 0.000 2.331 406 Q HA 0.399 4.739 4.340 0.000 0.000 0.267 406 Q C -1.219 174.833 176.000 0.086 0.000 1.006 406 Q CA -0.657 55.135 55.803 -0.017 0.000 0.818 406 Q CB 1.596 30.315 28.738 -0.031 0.000 1.276 406 Q HN 0.100 nan 8.270 nan 0.000 0.450 407 Y N -1.092 119.174 120.300 -0.056 0.000 2.705 407 Y HA 0.511 5.061 4.550 0.000 0.000 0.332 407 Y C -1.366 174.382 175.900 -0.255 0.000 1.221 407 Y CA -1.320 56.712 58.100 -0.114 0.000 1.059 407 Y CB 1.339 39.793 38.460 -0.010 0.000 1.298 407 Y HN 0.336 nan 8.280 nan 0.000 0.459 408 Q N 2.355 121.974 119.800 -0.301 0.000 2.607 408 Q HA 0.509 4.849 4.340 0.000 0.000 0.247 408 Q C -1.333 174.334 176.000 -0.554 0.000 1.033 408 Q CA -0.404 55.150 55.803 -0.415 0.000 0.769 408 Q CB 1.839 30.334 28.738 -0.405 0.000 1.169 408 Q HN 0.732 nan 8.270 nan 0.000 0.508 409 M N 1.816 121.275 119.600 -0.236 0.000 2.457 409 M HA 0.565 5.045 4.480 0.000 0.000 0.300 409 M C -1.693 174.473 176.300 -0.223 0.000 1.141 409 M CA -0.935 54.262 55.300 -0.171 0.000 0.901 409 M CB 1.942 34.535 32.600 -0.012 0.000 1.687 409 M HN 0.262 nan 8.290 nan 0.000 0.449 410 V N 4.551 124.298 119.914 -0.278 0.000 2.513 410 V HA 0.608 4.728 4.120 0.000 0.000 0.299 410 V C -0.855 175.121 176.094 -0.197 0.000 1.035 410 V CA -0.668 61.427 62.300 -0.342 0.000 0.889 410 V CB 1.938 33.331 31.823 -0.717 0.000 0.988 410 V HN 0.681 nan 8.190 nan 0.000 0.440 411 V N 5.879 125.717 119.914 -0.126 0.000 2.444 411 V HA 0.509 4.629 4.120 0.000 0.000 0.294 411 V C -0.200 175.917 176.094 0.038 0.000 1.022 411 V CA -0.417 61.866 62.300 -0.027 0.000 0.850 411 V CB 1.652 33.481 31.823 0.009 0.000 0.992 411 V HN 0.901 nan 8.190 nan 0.000 0.426 412 M N 5.757 125.401 119.600 0.074 0.000 2.294 412 M HA 0.759 5.239 4.480 0.000 0.000 0.335 412 M C -1.786 174.612 176.300 0.164 0.000 1.079 412 M CA -0.414 54.976 55.300 0.150 0.000 0.982 412 M CB 1.745 34.437 32.600 0.153 0.000 1.651 412 M HN 0.449 nan 8.290 nan 0.000 0.437 413 V N 4.531 124.580 119.914 0.224 0.000 2.577 413 V HA 0.397 4.518 4.120 0.000 0.000 0.303 413 V C -0.964 175.326 176.094 0.327 0.000 1.042 413 V CA -0.657 61.772 62.300 0.215 0.000 0.872 413 V CB 1.745 33.664 31.823 0.160 0.000 0.998 413 V HN 0.846 nan 8.190 nan 0.000 0.423 414 H N 5.093 124.255 119.070 0.153 0.000 2.481 414 H HA 0.625 5.181 4.556 0.000 0.000 0.333 414 H C -1.540 173.860 175.328 0.118 0.000 1.066 414 H CA -0.859 55.282 56.048 0.155 0.000 1.209 414 H CB 1.971 31.769 29.762 0.061 0.000 1.445 414 H HN 0.546 nan 8.280 nan 0.000 0.488 415 L N 7.122 128.275 121.223 -0.117 0.000 2.296 415 L HA 0.348 4.688 4.340 0.000 0.000 0.286 415 L C -0.852 175.755 176.870 -0.438 0.000 1.023 415 L CA -0.427 54.285 54.840 -0.215 0.000 0.812 415 L CB 0.315 42.319 42.059 -0.092 0.000 1.223 415 L HN 0.745 nan 8.230 nan 0.000 0.421 416 C N 2.194 121.274 119.300 -0.366 0.000 2.563 416 C HA 0.991 5.451 4.460 0.000 0.000 0.314 416 C C -0.130 174.874 174.990 0.022 0.000 1.199 416 C CA -0.641 58.266 59.018 -0.185 0.000 1.564 416 C CB 0.849 28.484 27.740 -0.174 0.000 2.173 416 C HN 0.980 nan 8.230 nan 0.000 0.485 417 S N 0.128 115.862 115.700 0.057 0.000 2.587 417 S HA 0.566 5.036 4.470 0.000 0.000 0.269 417 S C 0.805 175.448 174.600 0.072 0.000 1.154 417 S CA 0.352 58.629 58.200 0.129 0.000 0.824 417 S CB 1.258 64.573 63.200 0.192 0.000 1.118 417 S HN 1.422 nan 8.310 nan 0.000 0.462 418 T N 0.005 114.610 114.554 0.085 0.000 3.007 418 T HA 0.142 4.492 4.350 0.000 0.000 0.270 418 T C 0.570 175.219 174.700 -0.086 0.000 1.107 418 T CA 0.972 63.095 62.100 0.037 0.000 1.118 418 T CB -0.331 68.608 68.868 0.119 0.000 0.889 418 T HN 0.503 nan 8.240 nan 0.000 0.506 419 K N 0.792 121.081 120.400 -0.186 0.000 2.615 419 K HA 0.386 4.706 4.320 0.000 0.000 0.249 419 K C -1.550 174.985 176.600 -0.109 0.000 0.977 419 K CA -0.859 55.268 56.287 -0.267 0.000 0.833 419 K CB 1.314 33.371 32.500 -0.738 0.000 1.208 419 K HN -0.003 nan 8.250 nan 0.000 0.443 420 I N 5.937 126.418 120.570 -0.149 0.000 2.371 420 I HA 0.224 4.394 4.170 0.000 0.000 0.290 420 I C -1.973 173.929 176.117 -0.358 0.000 1.028 420 I CA -2.595 58.498 61.300 -0.346 0.000 1.345 420 I CB 0.977 38.597 38.000 -0.633 0.000 1.407 420 I HN 0.445 nan 8.210 nan 0.000 0.501 421 P HA 0.205 nan 4.420 nan 0.000 0.247 421 P C -0.899 176.322 177.300 -0.131 0.000 1.756 421 P CA -0.255 62.779 63.100 -0.110 0.000 1.117 421 P CB -0.354 31.291 31.700 -0.091 0.000 1.869 422 Y N 1.212 121.585 120.300 0.121 0.000 2.379 422 Y HA 0.093 4.643 4.550 0.000 0.000 0.337 422 Y C 2.113 178.084 175.900 0.119 0.000 1.238 422 Y CA 0.165 58.343 58.100 0.130 0.000 1.405 422 Y CB 0.655 39.234 38.460 0.199 0.000 1.310 422 Y HN 0.180 nan 8.280 nan 0.000 0.569 423 K N 0.398 120.954 120.400 0.260 0.000 2.228 423 K HA -0.008 4.312 4.320 0.000 0.000 0.202 423 K C 0.392 177.081 176.600 0.148 0.000 1.051 423 K CA 0.971 57.355 56.287 0.161 0.000 0.960 423 K CB 0.183 32.752 32.500 0.116 0.000 0.743 423 K HN 0.512 nan 8.250 nan 0.000 0.458 424 S N -1.561 114.241 115.700 0.169 0.000 2.569 424 S HA 0.507 4.977 4.470 0.000 0.000 0.280 424 S C 0.293 174.928 174.600 0.057 0.000 1.111 424 S CA -0.489 57.765 58.200 0.090 0.000 0.887 424 S CB 1.915 65.145 63.200 0.049 0.000 1.095 424 S HN 0.082 nan 8.310 nan 0.000 0.476 425 A N 2.362 125.141 122.820 -0.069 0.000 2.067 425 A HA 0.205 4.525 4.320 0.000 0.000 0.219 425 A C 1.888 179.428 177.584 -0.075 0.000 1.158 425 A CA 1.508 53.384 52.037 -0.268 0.000 0.661 425 A CB -1.296 17.476 19.000 -0.381 0.000 0.801 425 A HN 1.290 nan 8.150 nan 0.000 0.452 426 G N -0.991 107.773 108.800 -0.061 0.000 2.776 426 G HA2 0.144 4.104 3.960 0.000 0.000 0.209 426 G HA3 0.144 4.104 3.960 0.000 0.000 0.209 426 G C 0.758 175.575 174.900 -0.138 0.000 1.145 426 G CA 0.747 45.786 45.100 -0.102 0.000 0.791 426 G HN 0.612 nan 8.290 nan 0.000 0.530 427 K N -1.772 118.530 120.400 -0.163 0.000 1.844 427 K HA -0.310 4.010 4.320 0.000 0.000 0.160 427 K C 1.035 177.589 176.600 -0.076 0.000 1.448 427 K CA 1.233 57.275 56.287 -0.407 0.000 0.446 427 K CB -0.903 31.085 32.500 -0.853 0.000 0.635 427 K HN 0.152 nan 8.250 nan 0.000 0.848 428 E N -1.430 118.766 120.200 -0.006 0.000 4.562 428 E HA -0.210 4.140 4.350 0.000 0.000 0.293 428 E C -0.280 176.432 176.600 0.186 0.000 0.724 428 E CA 2.100 58.576 56.400 0.126 0.000 1.636 428 E CB -1.451 28.305 29.700 0.094 0.000 1.797 428 E HN 0.683 nan 8.360 nan 0.000 0.420 429 S N -0.389 115.458 115.700 0.244 0.000 2.541 429 S HA 0.772 5.242 4.470 0.000 0.000 0.271 429 S C -0.272 174.477 174.600 0.249 0.000 1.133 429 S CA -0.958 57.370 58.200 0.213 0.000 0.876 429 S CB 2.210 65.485 63.200 0.124 0.000 1.105 429 S HN 0.155 nan 8.310 nan 0.000 0.470 430 I N 2.327 122.975 120.570 0.131 0.000 2.353 430 I HA 0.569 4.739 4.170 0.000 0.000 0.293 430 I C 0.889 177.012 176.117 0.010 0.000 0.992 430 I CA -0.815 60.494 61.300 0.014 0.000 1.268 430 I CB 1.468 39.428 38.000 -0.066 0.000 1.387 430 I HN 0.951 nan 8.210 nan 0.000 0.478 431 A N 5.326 128.138 122.820 -0.013 0.000 2.406 431 A HA 0.182 4.502 4.320 0.000 0.000 0.243 431 A C 0.237 177.798 177.584 -0.038 0.000 1.082 431 A CA -0.323 51.713 52.037 -0.001 0.000 0.786 431 A CB 0.079 19.091 19.000 0.020 0.000 1.029 431 A HN 0.773 nan 8.150 nan 0.000 0.495 432 E N 0.688 120.882 120.200 -0.009 0.000 1.802 432 E HA 0.292 4.642 4.350 0.000 0.000 0.265 432 E C -1.102 175.480 176.600 -0.031 0.000 1.168 432 E CA -0.127 56.264 56.400 -0.015 0.000 1.033 432 E CB 0.235 29.943 29.700 0.015 0.000 1.095 432 E HN 0.327 nan 8.360 nan 0.000 0.436 433 V N 2.888 122.748 119.914 -0.090 0.000 2.370 433 V HA 0.014 4.134 4.120 0.000 0.000 0.279 433 V C 1.388 177.429 176.094 -0.089 0.000 1.029 433 V CA -0.329 61.910 62.300 -0.101 0.000 0.870 433 V CB 1.476 33.153 31.823 -0.243 0.000 0.984 433 V HN 0.644 nan 8.190 nan 0.000 0.451 434 E N 2.940 123.134 120.200 -0.010 0.000 2.077 434 E HA -0.222 4.128 4.350 0.000 0.000 0.193 434 E C 1.226 177.848 176.600 0.037 0.000 0.989 434 E CA 1.739 58.151 56.400 0.022 0.000 0.800 434 E CB 0.208 29.941 29.700 0.055 0.000 0.746 434 E HN 0.828 nan 8.360 nan 0.000 0.452 435 D N 0.279 120.723 120.400 0.072 0.000 2.144 435 D HA -0.139 4.501 4.640 0.000 0.000 0.199 435 D C 2.026 178.372 176.300 0.076 0.000 0.984 435 D CA 0.923 55.016 54.000 0.155 0.000 0.834 435 D CB -0.071 40.925 40.800 0.327 0.000 0.955 435 D HN 0.335 nan 8.370 nan 0.000 0.465 436 I N 0.822 121.264 120.570 -0.213 0.000 2.233 436 I HA -0.196 3.974 4.170 0.000 0.000 0.243 436 I C 2.490 178.544 176.117 -0.105 0.000 1.093 436 I CA 0.807 61.886 61.300 -0.368 0.000 1.380 436 I CB -0.112 37.464 38.000 -0.707 0.000 1.067 436 I HN -0.050 nan 8.210 nan 0.000 0.413 437 E N 1.431 121.580 120.200 -0.084 0.000 2.049 437 E HA -0.332 4.018 4.350 0.000 0.000 0.198 437 E C 2.258 178.867 176.600 0.014 0.000 1.007 437 E CA 1.755 58.141 56.400 -0.024 0.000 0.809 437 E CB -0.042 29.650 29.700 -0.014 0.000 0.749 437 E HN 0.253 nan 8.360 nan 0.000 0.450 438 K N 0.302 120.724 120.400 0.036 0.000 2.057 438 K HA -0.250 4.070 4.320 0.000 0.000 0.207 438 K C 2.130 178.768 176.600 0.064 0.000 1.049 438 K CA 1.801 58.118 56.287 0.050 0.000 0.931 438 K CB -0.082 32.458 32.500 0.067 0.000 0.714 438 K HN 0.009 nan 8.250 nan 0.000 0.440 439 E N 0.912 121.185 120.200 0.121 0.000 2.152 439 E HA -0.086 4.265 4.350 0.000 0.000 0.192 439 E C 1.849 178.508 176.600 0.098 0.000 0.983 439 E CA 0.916 57.400 56.400 0.139 0.000 0.818 439 E CB -0.127 29.747 29.700 0.290 0.000 0.758 439 E HN 0.380 nan 8.360 nan 0.000 0.467 440 I N 0.647 121.269 120.570 0.086 0.000 2.208 440 I HA -0.290 3.881 4.170 0.000 0.000 0.245 440 I C 2.565 178.695 176.117 0.020 0.000 1.097 440 I CA 1.408 62.739 61.300 0.053 0.000 1.363 440 I CB -0.297 37.724 38.000 0.036 0.000 1.051 440 I HN 0.138 nan 8.210 nan 0.000 0.413 441 K N 0.942 121.347 120.400 0.007 0.000 2.026 441 K HA -0.209 4.111 4.320 0.000 0.000 0.208 441 K C 1.976 178.555 176.600 -0.034 0.000 1.048 441 K CA 1.712 57.983 56.287 -0.026 0.000 0.929 441 K CB -0.049 32.436 32.500 -0.024 0.000 0.713 441 K HN 0.261 nan 8.250 nan 0.000 0.439 442 N N 0.775 119.468 118.700 -0.010 0.000 2.104 442 N HA -0.173 4.567 4.740 0.000 0.000 0.190 442 N C 1.684 177.179 175.510 -0.023 0.000 1.024 442 N CA 1.469 54.510 53.050 -0.015 0.000 0.853 442 N CB -0.438 38.046 38.487 -0.004 0.000 1.008 442 N HN 0.308 nan 8.380 nan 0.000 0.424 443 A N 0.953 123.767 122.820 -0.009 0.000 1.898 443 A HA -0.068 4.252 4.320 0.000 0.000 0.216 443 A C 2.270 179.841 177.584 -0.022 0.000 1.181 443 A CA 0.915 52.948 52.037 -0.007 0.000 0.620 443 A CB -0.718 18.293 19.000 0.017 0.000 0.819 443 A HN 0.227 nan 8.150 nan 0.000 0.442 444 L N -0.693 120.509 121.223 -0.034 0.000 2.083 444 L HA -0.105 4.235 4.340 0.000 0.000 0.209 444 L C 2.508 179.268 176.870 -0.183 0.000 1.083 444 L CA 1.945 56.747 54.840 -0.064 0.000 0.752 444 L CB -0.403 41.618 42.059 -0.065 0.000 0.899 444 L HN 0.430 nan 8.230 nan 0.000 0.433 445 M N -0.980 118.503 119.600 -0.195 0.000 2.159 445 M HA -0.242 4.238 4.480 0.000 0.000 0.263 445 M C 2.222 178.414 176.300 -0.180 0.000 1.063 445 M CA 1.998 57.145 55.300 -0.254 0.000 1.110 445 M CB -0.348 32.197 32.600 -0.091 0.000 1.374 445 M HN 0.362 nan 8.290 nan 0.000 0.411 446 E N 0.218 120.368 120.200 -0.084 0.000 2.051 446 E HA -0.178 4.173 4.350 0.000 0.000 0.192 446 E C 1.777 178.362 176.600 -0.025 0.000 0.991 446 E CA 1.859 58.238 56.400 -0.035 0.000 0.799 446 E CB 0.079 29.770 29.700 -0.016 0.000 0.748 446 E HN 0.461 nan 8.360 nan 0.000 0.449 447 V N -0.851 119.049 119.914 -0.025 0.000 2.453 447 V HA -0.042 4.078 4.120 0.000 0.000 0.247 447 V C 2.387 178.497 176.094 0.026 0.000 1.048 447 V CA 1.422 63.737 62.300 0.025 0.000 1.049 447 V CB -1.042 30.809 31.823 0.048 0.000 0.672 447 V HN 0.328 nan 8.190 nan 0.000 0.457 448 A N 0.547 123.299 122.820 -0.114 0.000 2.019 448 A HA -0.157 4.163 4.320 0.000 0.000 0.219 448 A C 2.440 179.938 177.584 -0.143 0.000 1.164 448 A CA 1.829 53.717 52.037 -0.249 0.000 0.644 448 A CB -0.563 17.847 19.000 -0.984 0.000 0.805 448 A HN 0.563 nan 8.150 nan 0.000 0.449 449 R N -0.336 120.128 120.500 -0.061 0.000 2.092 449 R HA -0.078 4.262 4.340 0.000 0.000 0.231 449 R C 2.065 178.421 176.300 0.094 0.000 1.119 449 R CA 1.497 57.666 56.100 0.116 0.000 0.970 449 R CB -0.233 30.131 30.300 0.106 0.000 0.864 449 R HN 0.520 nan 8.270 nan 0.000 0.440 450 K N 0.542 121.004 120.400 0.102 0.000 2.097 450 K HA -0.140 4.180 4.320 0.000 0.000 0.205 450 K C 2.062 178.721 176.600 0.098 0.000 1.050 450 K CA 0.957 57.346 56.287 0.170 0.000 0.938 450 K CB -0.200 32.459 32.500 0.265 0.000 0.718 450 K HN 0.031 nan 8.250 nan 0.000 0.442 451 L N 2.037 123.308 121.223 0.081 0.000 2.017 451 L HA -0.187 4.154 4.340 0.000 0.000 0.208 451 L C 2.281 179.042 176.870 -0.182 0.000 1.073 451 L CA 1.817 56.563 54.840 -0.157 0.000 0.745 451 L CB -0.357 41.713 42.059 0.017 0.000 0.894 451 L HN 0.025 nan 8.230 nan 0.000 0.432 452 K N -0.790 119.605 120.400 -0.007 0.000 2.074 452 K HA -0.305 4.015 4.320 0.000 0.000 0.209 452 K C 2.252 178.807 176.600 -0.075 0.000 1.048 452 K CA 2.162 58.452 56.287 0.006 0.000 0.926 452 K CB -0.275 32.312 32.500 0.144 0.000 0.713 452 K HN 0.584 nan 8.250 nan 0.000 0.444 453 Q N -0.554 119.213 119.800 -0.056 0.000 2.061 453 Q HA -0.249 4.091 4.340 0.000 0.000 0.204 453 Q C 2.076 177.997 176.000 -0.131 0.000 0.984 453 Q CA 1.975 57.739 55.803 -0.064 0.000 0.846 453 Q CB -0.302 28.433 28.738 -0.004 0.000 0.902 453 Q HN 0.499 nan 8.270 nan 0.000 0.421 454 Y N 0.601 120.669 120.300 -0.387 0.000 2.181 454 Y HA -0.211 4.339 4.550 0.000 0.000 0.288 454 Y C 1.711 177.387 175.900 -0.373 0.000 1.146 454 Y CA 1.627 59.425 58.100 -0.504 0.000 1.164 454 Y CB -0.214 37.518 38.460 -1.214 0.000 0.982 454 Y HN 0.107 nan 8.280 nan 0.000 0.515 455 L N -1.002 119.942 121.223 -0.465 0.000 2.109 455 L HA -0.171 4.169 4.340 0.000 0.000 0.207 455 L C 2.783 179.457 176.870 -0.328 0.000 1.086 455 L CA 1.412 55.973 54.840 -0.465 0.000 0.760 455 L CB -0.776 41.070 42.059 -0.354 0.000 0.910 455 L HN 0.244 nan 8.230 nan 0.000 0.437 456 S N -0.022 115.537 115.700 -0.235 0.000 2.356 456 S HA -0.226 4.244 4.470 0.000 0.000 0.223 456 S C 1.818 176.315 174.600 -0.172 0.000 1.032 456 S CA 1.576 59.676 58.200 -0.165 0.000 1.005 456 S CB -0.042 63.090 63.200 -0.114 0.000 0.867 456 S HN 0.409 nan 8.310 nan 0.000 0.449 457 E N 0.431 120.510 120.200 -0.202 0.000 2.058 457 E HA -0.137 4.213 4.350 0.000 0.000 0.194 457 E C 2.326 178.798 176.600 -0.213 0.000 0.997 457 E CA 1.136 57.427 56.400 -0.180 0.000 0.801 457 E CB -0.000 29.602 29.700 -0.163 0.000 0.746 457 E HN 0.308 nan 8.360 nan 0.000 0.450 458 K N 0.459 120.654 120.400 -0.342 0.000 2.063 458 K HA -0.171 4.150 4.320 0.000 0.000 0.208 458 K C 2.126 178.619 176.600 -0.178 0.000 1.048 458 K CA 0.982 57.092 56.287 -0.295 0.000 0.928 458 K CB -0.332 31.914 32.500 -0.424 0.000 0.713 458 K HN 0.083 nan 8.250 nan 0.000 0.442 459 R N 1.514 121.910 120.500 -0.173 0.000 2.075 459 R HA -0.114 4.226 4.340 0.000 0.000 0.232 459 R C 2.363 178.611 176.300 -0.087 0.000 1.126 459 R CA 1.576 57.608 56.100 -0.113 0.000 0.963 459 R CB -0.060 30.175 30.300 -0.108 0.000 0.858 459 R HN 0.103 nan 8.270 nan 0.000 0.435 460 K N 0.725 121.070 120.400 -0.092 0.000 2.063 460 K HA -0.237 4.083 4.320 0.000 0.000 0.208 460 K C 1.916 178.481 176.600 -0.058 0.000 1.048 460 K CA 1.990 58.236 56.287 -0.068 0.000 0.928 460 K CB -0.119 32.341 32.500 -0.067 0.000 0.713 460 K HN 0.238 nan 8.250 nan 0.000 0.442 461 E N 0.499 120.659 120.200 -0.067 0.000 2.051 461 E HA -0.251 4.099 4.350 0.000 0.000 0.192 461 E C 2.100 178.676 176.600 -0.041 0.000 0.991 461 E CA 1.540 57.910 56.400 -0.051 0.000 0.799 461 E CB 0.028 29.694 29.700 -0.056 0.000 0.748 461 E HN 0.415 nan 8.360 nan 0.000 0.449 462 Q N -0.025 119.747 119.800 -0.047 0.000 2.096 462 Q HA -0.201 4.139 4.340 0.000 0.000 0.204 462 Q C 2.203 178.186 176.000 -0.028 0.000 0.982 462 Q CA 1.485 57.267 55.803 -0.034 0.000 0.850 462 Q CB -0.021 28.695 28.738 -0.037 0.000 0.901 462 Q HN 0.255 nan 8.270 nan 0.000 0.422 463 E N 0.381 120.561 120.200 -0.033 0.000 2.077 463 E HA -0.169 4.181 4.350 0.000 0.000 0.193 463 E C 1.987 178.573 176.600 -0.022 0.000 0.989 463 E CA 1.172 57.556 56.400 -0.028 0.000 0.800 463 E CB -0.251 29.430 29.700 -0.032 0.000 0.746 463 E HN 0.376 nan 8.360 nan 0.000 0.452 464 A N 1.331 124.137 122.820 -0.024 0.000 1.902 464 A HA -0.202 4.118 4.320 0.000 0.000 0.217 464 A C 2.117 179.692 177.584 -0.014 0.000 1.181 464 A CA 1.795 53.821 52.037 -0.019 0.000 0.623 464 A CB -0.274 18.714 19.000 -0.019 0.000 0.818 464 A HN 0.031 nan 8.150 nan 0.000 0.443 465 K N 0.014 120.405 120.400 -0.015 0.000 2.097 465 K HA -0.076 4.244 4.320 0.000 0.000 0.205 465 K C 1.989 178.584 176.600 -0.009 0.000 1.050 465 K CA 1.556 57.837 56.287 -0.010 0.000 0.938 465 K CB -0.212 32.282 32.500 -0.010 0.000 0.718 465 K HN 0.566 nan 8.250 nan 0.000 0.442 466 K N 0.707 121.101 120.400 -0.011 0.000 2.152 466 K HA -0.194 4.126 4.320 0.000 0.000 0.206 466 K C 2.126 178.721 176.600 -0.008 0.000 1.048 466 K CA 1.870 58.152 56.287 -0.009 0.000 0.933 466 K CB -0.010 32.483 32.500 -0.011 0.000 0.721 466 K HN 0.088 nan 8.250 nan 0.000 0.447 467 K N 0.152 120.547 120.400 -0.009 0.000 2.211 467 K HA 0.027 4.347 4.320 0.000 0.000 0.203 467 K C 2.218 178.815 176.600 -0.006 0.000 1.050 467 K CA 1.390 57.672 56.287 -0.008 0.000 0.945 467 K CB -1.458 31.036 32.500 -0.009 0.000 0.732 467 K HN 0.265 nan 8.250 nan 0.000 0.451 468 L N 0.339 121.559 121.223 -0.005 0.000 2.633 468 L HA 0.427 4.767 4.340 0.000 0.000 0.235 468 L C 1.447 178.315 176.870 -0.003 0.000 1.163 468 L CA 0.752 55.590 54.840 -0.004 0.000 0.859 468 L CB -1.208 40.849 42.059 -0.003 0.000 0.973 468 L HN 0.461 nan 8.230 nan 0.000 0.451 469 L N 0.000 121.221 121.223 -0.003 0.000 2.949 469 L HA 0.000 4.340 4.340 0.000 0.000 0.249 469 L CA 0.000 54.839 54.840 -0.002 0.000 0.813 469 L CB 0.000 42.058 42.059 -0.002 0.000 0.961 469 L HN 0.000 nan 8.230 nan 0.000 0.502