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 1qqq_1_A DATA FIRST_RESID 2 DATA SEQUENCE KQYLELMQKV LDEGTQKNDR TGTGTLSIFG HQMRFNLQDG FPLVTTKRXH DATA SEQUENCE LRSIIHELLW FLQGDTNIAY LHENNVTIWD EWADENGDLG PVYGKQWRAW DATA SEQUENCE PTPDGRHIDQ ITTVLNQLKN DPDSRRIIVS AWNVGELDKM ALAPXHAFFQ DATA SEQUENCE FYVADGKLSC QLYQRSXDVF LGLPFNIASY ALLVHMMAQQ XDLEVGDFVW DATA SEQUENCE TGGDTHLYSN HMDQTHLQLS REPRPLPKLI IKRKPESIFD YRFEDFEIEG DATA SEQUENCE YDSHPGIKAP VAI 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 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.639 176.600 0.064 0.000 0.988 2 K CA 0.000 56.333 56.287 0.077 0.000 0.838 2 K CB 0.000 32.528 32.500 0.046 0.000 1.064 3 Q N 0.156 119.993 119.800 0.061 0.000 2.084 3 Q HA -0.119 4.222 4.340 0.001 0.000 0.202 3 Q C 1.685 177.737 176.000 0.086 0.000 0.978 3 Q CA 2.168 57.971 55.803 -0.000 0.000 0.844 3 Q CB -0.358 28.237 28.738 -0.239 0.000 0.898 3 Q HN 0.424 nan 8.270 nan 0.000 0.426 4 Y N 0.716 121.050 120.300 0.058 0.000 2.163 4 Y HA -0.140 4.410 4.550 0.001 0.000 0.288 4 Y C 1.628 177.509 175.900 -0.031 0.000 1.136 4 Y CA 1.306 59.410 58.100 0.006 0.000 1.147 4 Y CB -0.109 38.359 38.460 0.015 0.000 0.987 4 Y HN 0.023 nan 8.280 nan 0.000 0.509 5 L N -0.062 121.158 121.223 -0.005 0.000 2.083 5 L HA -0.200 4.140 4.340 0.001 0.000 0.209 5 L C 2.280 179.074 176.870 -0.126 0.000 1.083 5 L CA 1.663 56.446 54.840 -0.095 0.000 0.752 5 L CB -0.555 41.515 42.059 0.018 0.000 0.899 5 L HN 0.288 nan 8.230 nan 0.000 0.433 6 E N -0.043 120.112 120.200 -0.075 0.000 2.150 6 E HA -0.236 4.115 4.350 0.001 0.000 0.193 6 E C 2.072 178.600 176.600 -0.120 0.000 0.985 6 E CA 0.866 57.228 56.400 -0.064 0.000 0.814 6 E CB -0.061 29.628 29.700 -0.019 0.000 0.752 6 E HN 0.257 nan 8.360 nan 0.000 0.466 7 L N 0.634 121.737 121.223 -0.200 0.000 2.056 7 L HA -0.130 4.211 4.340 0.001 0.000 0.207 7 L C 2.077 178.745 176.870 -0.337 0.000 1.078 7 L CA 1.643 56.272 54.840 -0.351 0.000 0.749 7 L CB -0.327 41.460 42.059 -0.452 0.000 0.901 7 L HN 0.116 nan 8.230 nan 0.000 0.433 8 M N -1.100 118.275 119.600 -0.375 0.000 2.080 8 M HA -0.262 4.219 4.480 0.001 0.000 0.260 8 M C 2.344 178.531 176.300 -0.189 0.000 1.068 8 M CA 2.083 57.202 55.300 -0.303 0.000 1.109 8 M CB -0.503 31.909 32.600 -0.314 0.000 1.342 8 M HN 0.323 nan 8.290 nan 0.000 0.405 9 Q N 0.864 120.574 119.800 -0.150 0.000 2.124 9 Q HA -0.163 4.177 4.340 0.001 0.000 0.202 9 Q C 1.842 177.796 176.000 -0.077 0.000 0.977 9 Q CA 1.762 57.511 55.803 -0.089 0.000 0.850 9 Q CB -0.196 28.507 28.738 -0.058 0.000 0.901 9 Q HN 0.385 nan 8.270 nan 0.000 0.429 10 K N -0.968 119.374 120.400 -0.098 0.000 2.057 10 K HA -0.102 4.219 4.320 0.001 0.000 0.207 10 K C 1.792 178.349 176.600 -0.073 0.000 1.049 10 K CA 1.422 57.665 56.287 -0.074 0.000 0.931 10 K CB -0.033 32.413 32.500 -0.090 0.000 0.714 10 K HN 0.147 nan 8.250 nan 0.000 0.440 11 V N 1.841 121.690 119.914 -0.108 0.000 2.407 11 V HA -0.247 3.873 4.120 0.001 0.000 0.248 11 V C 2.318 178.381 176.094 -0.052 0.000 1.055 11 V CA 1.500 63.753 62.300 -0.078 0.000 1.049 11 V CB -0.343 31.422 31.823 -0.097 0.000 0.662 11 V HN 0.328 nan 8.190 nan 0.000 0.455 12 L N -0.304 120.882 121.223 -0.063 0.000 2.027 12 L HA -0.157 4.183 4.340 0.001 0.000 0.206 12 L C 2.374 179.238 176.870 -0.010 0.000 1.074 12 L CA 1.633 56.450 54.840 -0.039 0.000 0.745 12 L CB -0.661 41.369 42.059 -0.048 0.000 0.898 12 L HN 0.351 nan 8.230 nan 0.000 0.433 13 D N -0.266 120.127 120.400 -0.013 0.000 2.149 13 D HA -0.126 4.514 4.640 0.001 0.000 0.201 13 D C 1.742 178.043 176.300 0.002 0.000 0.972 13 D CA 1.186 55.186 54.000 -0.001 0.000 0.835 13 D CB 0.130 40.929 40.800 -0.002 0.000 0.966 13 D HN 0.430 nan 8.370 nan 0.000 0.476 14 E N 0.048 120.247 120.200 -0.002 0.000 2.511 14 E HA 0.217 4.568 4.350 0.001 0.000 0.209 14 E C 1.021 177.629 176.600 0.012 0.000 0.986 14 E CA -0.253 56.152 56.400 0.008 0.000 0.974 14 E CB 0.975 30.683 29.700 0.014 0.000 1.030 14 E HN 0.009 nan 8.360 nan 0.000 0.490 15 G N 1.021 109.824 108.800 0.005 0.000 2.554 15 G HA2 0.120 4.080 3.960 0.001 0.000 0.238 15 G HA3 0.120 4.080 3.960 0.001 0.000 0.238 15 G C -0.285 174.622 174.900 0.012 0.000 1.259 15 G CA -0.002 45.104 45.100 0.011 0.000 0.843 15 G HN -0.048 nan 8.290 nan 0.000 0.582 16 T N -0.141 114.422 114.554 0.015 0.000 2.895 16 T HA 0.425 4.775 4.350 0.001 0.000 0.283 16 T C -0.006 174.694 174.700 -0.001 0.000 1.014 16 T CA -0.470 61.635 62.100 0.008 0.000 1.037 16 T CB 1.433 70.307 68.868 0.009 0.000 1.006 16 T HN 0.510 nan 8.240 nan 0.000 0.468 17 Q N 2.960 122.758 119.800 -0.003 0.000 2.288 17 Q HA 0.477 4.818 4.340 0.001 0.000 0.258 17 Q C -0.059 175.933 176.000 -0.014 0.000 0.957 17 Q CA 0.241 56.039 55.803 -0.008 0.000 0.919 17 Q CB 0.445 29.181 28.738 -0.003 0.000 1.185 17 Q HN 0.811 nan 8.270 nan 0.000 0.408 18 K N 1.722 122.108 120.400 -0.023 0.000 1.699 18 K HA 0.558 4.878 4.320 0.001 0.000 0.281 18 K C -0.944 175.639 176.600 -0.027 0.000 0.790 18 K CA -0.909 55.362 56.287 -0.026 0.000 0.451 18 K CB 0.621 33.100 32.500 -0.036 0.000 2.718 18 K HN 0.461 nan 8.250 nan 0.000 0.951 19 N N -0.171 118.507 118.700 -0.037 0.000 2.825 19 N HA 0.219 4.959 4.740 0.001 0.000 0.253 19 N C -2.042 173.446 175.510 -0.036 0.000 1.426 19 N CA -0.854 52.185 53.050 -0.019 0.000 0.851 19 N CB 1.761 40.251 38.487 0.004 0.000 1.470 19 N HN 0.691 nan 8.380 nan 0.000 0.517 20 D N -0.731 119.684 120.400 0.025 0.000 2.564 20 D HA 0.175 4.815 4.640 0.001 0.000 0.273 20 D C -0.345 175.992 176.300 0.062 0.000 1.192 20 D CA -0.602 53.426 54.000 0.048 0.000 1.080 20 D CB 0.979 41.928 40.800 0.248 0.000 1.160 20 D HN 0.591 nan 8.370 nan 0.000 0.607 21 R N 0.452 121.004 120.500 0.085 0.000 3.416 21 R HA 0.076 4.417 4.340 0.001 0.000 0.188 21 R C -0.035 176.301 176.300 0.060 0.000 1.727 21 R CA 0.452 56.596 56.100 0.074 0.000 1.165 21 R CB -1.714 28.644 30.300 0.097 0.000 1.277 21 R HN 0.515 nan 8.270 nan 0.000 0.679 22 T N -1.264 113.317 114.554 0.045 0.000 1.654 22 T HA -0.066 4.284 4.350 0.001 0.000 0.631 22 T C 0.439 175.159 174.700 0.034 0.000 0.940 22 T CA 0.567 62.687 62.100 0.033 0.000 3.353 22 T CB -1.418 67.466 68.868 0.027 0.000 1.933 22 T HN 1.294 nan 8.240 nan 0.000 0.395 23 G N 2.722 111.543 108.800 0.035 0.000 2.520 23 G HA2 0.459 4.419 3.960 0.001 0.000 0.067 23 G HA3 0.459 4.419 3.960 0.001 0.000 0.067 23 G C -0.258 174.664 174.900 0.037 0.000 0.977 23 G CA -0.012 45.103 45.100 0.025 0.000 1.152 23 G HN 1.267 nan 8.290 nan 0.000 0.479 24 T N 1.587 116.168 114.554 0.045 0.000 2.916 24 T HA 0.503 4.853 4.350 0.001 0.000 0.303 24 T C 0.972 175.767 174.700 0.158 0.000 1.025 24 T CA 0.626 62.775 62.100 0.082 0.000 1.142 24 T CB 1.009 69.905 68.868 0.047 0.000 0.947 24 T HN 1.044 nan 8.240 nan 0.000 0.544 25 G N 1.731 110.588 108.800 0.095 0.000 2.599 25 G HA2 0.563 4.523 3.960 0.001 0.000 0.264 25 G HA3 0.563 4.523 3.960 0.001 0.000 0.264 25 G C 0.003 174.925 174.900 0.038 0.000 1.200 25 G CA -0.485 44.646 45.100 0.052 0.000 0.896 25 G HN 0.914 nan 8.290 nan 0.000 0.536 26 T N -2.636 111.889 114.554 -0.049 0.000 2.841 26 T HA 0.635 4.985 4.350 0.001 0.000 0.296 26 T C -0.809 173.851 174.700 -0.065 0.000 1.166 26 T CA -0.894 61.132 62.100 -0.122 0.000 1.007 26 T CB 1.556 70.237 68.868 -0.311 0.000 1.253 26 T HN 0.351 nan 8.240 nan 0.000 0.511 27 L N 2.358 123.552 121.223 -0.047 0.000 2.325 27 L HA 0.708 5.048 4.340 0.001 0.000 0.281 27 L C -0.138 176.736 176.870 0.006 0.000 1.004 27 L CA -0.644 54.186 54.840 -0.017 0.000 0.823 27 L CB 1.771 43.822 42.059 -0.014 0.000 1.236 27 L HN 1.095 nan 8.230 nan 0.000 0.415 28 S N 4.081 119.794 115.700 0.022 0.000 2.569 28 S HA 0.813 5.283 4.470 0.001 0.000 0.280 28 S C -0.697 173.948 174.600 0.076 0.000 1.111 28 S CA -0.823 57.419 58.200 0.069 0.000 0.887 28 S CB 2.405 65.657 63.200 0.086 0.000 1.095 28 S HN 0.543 nan 8.310 nan 0.000 0.476 29 I N -1.454 119.179 120.570 0.106 0.000 3.002 29 I HA 0.865 5.035 4.170 0.001 0.000 0.310 29 I C -1.599 174.654 176.117 0.226 0.000 1.087 29 I CA -1.284 60.091 61.300 0.125 0.000 1.017 29 I CB 1.954 39.997 38.000 0.072 0.000 1.226 29 I HN 0.642 nan 8.210 nan 0.000 0.443 30 F N 2.520 122.496 119.950 0.044 0.000 2.507 30 F HA 0.760 5.288 4.527 0.001 0.000 0.328 30 F C 0.190 176.017 175.800 0.045 0.000 1.136 30 F CA -0.267 57.759 58.000 0.043 0.000 0.930 30 F CB 1.378 40.397 39.000 0.031 0.000 1.166 30 F HN 0.965 nan 8.300 nan 0.000 0.436 31 G N 4.120 112.600 108.800 -0.534 0.000 3.405 31 G HA2 0.105 4.066 3.960 0.001 0.000 0.676 31 G HA3 0.105 4.066 3.960 0.001 0.000 0.676 31 G C -1.725 173.117 174.900 -0.097 0.000 1.039 31 G CA -0.272 44.561 45.100 -0.444 0.000 0.855 31 G HN 1.317 nan 8.290 nan 0.000 0.443 32 H N 0.755 119.718 119.070 -0.179 0.000 3.046 32 H HA 0.798 5.354 4.556 0.001 0.000 0.361 32 H C -0.690 174.617 175.328 -0.035 0.000 1.235 32 H CA -0.331 55.695 56.048 -0.036 0.000 1.146 32 H CB 2.128 31.958 29.762 0.112 0.000 1.859 32 H HN 0.770 nan 8.280 nan 0.000 0.548 33 Q N 4.094 123.543 119.800 -0.586 0.000 2.309 33 Q HA 0.538 4.879 4.340 0.001 0.000 0.273 33 Q C -1.708 174.068 176.000 -0.373 0.000 1.040 33 Q CA -0.921 54.692 55.803 -0.315 0.000 0.834 33 Q CB 1.862 30.438 28.738 -0.270 0.000 1.345 33 Q HN 0.743 nan 8.270 nan 0.000 0.414 34 M N 1.197 120.719 119.600 -0.130 0.000 2.575 34 M HA 0.670 5.151 4.480 0.001 0.000 0.284 34 M C -1.622 174.503 176.300 -0.292 0.000 1.253 34 M CA -1.043 54.125 55.300 -0.220 0.000 0.861 34 M CB 2.749 35.249 32.600 -0.166 0.000 1.733 34 M HN 0.563 nan 8.290 nan 0.000 0.462 35 R N 1.254 121.491 120.500 -0.439 0.000 2.621 35 R HA 0.750 5.091 4.340 0.001 0.000 0.292 35 R C -2.285 173.705 176.300 -0.516 0.000 0.969 35 R CA -0.427 55.464 56.100 -0.349 0.000 0.887 35 R CB 1.832 32.012 30.300 -0.201 0.000 1.180 35 R HN 0.780 nan 8.270 nan 0.000 0.450 36 F N 2.735 122.699 119.950 0.023 0.000 2.445 36 F HA 0.293 4.821 4.527 0.001 0.000 0.348 36 F C 0.322 176.165 175.800 0.072 0.000 1.125 36 F CA -0.937 57.102 58.000 0.065 0.000 0.983 36 F CB 1.534 40.608 39.000 0.124 0.000 1.198 36 F HN 0.363 nan 8.300 nan 0.000 0.436 37 N N 4.468 123.273 118.700 0.175 0.000 2.399 37 N HA 0.121 4.861 4.740 0.001 0.000 0.259 37 N C 0.850 176.456 175.510 0.160 0.000 1.160 37 N CA 0.170 53.301 53.050 0.134 0.000 0.946 37 N CB 0.717 39.253 38.487 0.083 0.000 1.156 37 N HN 0.752 nan 8.380 nan 0.000 0.489 38 L N 2.124 123.442 121.223 0.159 0.000 2.450 38 L HA -0.117 4.223 4.340 0.001 0.000 0.224 38 L C 1.926 178.892 176.870 0.161 0.000 1.149 38 L CA 0.668 55.604 54.840 0.160 0.000 0.816 38 L CB -0.133 41.986 42.059 0.100 0.000 0.932 38 L HN 0.501 nan 8.230 nan 0.000 0.449 39 Q N -0.270 119.603 119.800 0.121 0.000 2.378 39 Q HA -0.101 4.240 4.340 0.001 0.000 0.205 39 Q C 0.865 176.931 176.000 0.110 0.000 0.954 39 Q CA 0.846 56.715 55.803 0.110 0.000 0.901 39 Q CB 0.077 28.864 28.738 0.082 0.000 0.981 39 Q HN 0.549 nan 8.270 nan 0.000 0.483 40 D N 0.003 120.472 120.400 0.114 0.000 2.339 40 D HA 0.208 4.848 4.640 0.001 0.000 0.217 40 D C 0.618 176.988 176.300 0.117 0.000 1.050 40 D CA 0.538 54.600 54.000 0.104 0.000 0.856 40 D CB 0.837 41.694 40.800 0.096 0.000 0.922 40 D HN 0.210 nan 8.370 nan 0.000 0.518 41 G N 0.615 109.502 108.800 0.144 0.000 2.375 41 G HA2 -0.062 3.899 3.960 0.001 0.000 0.663 41 G HA3 -0.062 3.899 3.960 0.001 0.000 0.663 41 G C -1.322 173.684 174.900 0.177 0.000 1.391 41 G CA -1.190 44.004 45.100 0.157 0.000 0.949 41 G HN 0.030 nan 8.290 nan 0.000 0.646 42 F N 3.653 123.621 119.950 0.030 0.000 2.506 42 F HA 0.523 5.050 4.527 0.001 0.000 0.371 42 F C -1.104 174.664 175.800 -0.053 0.000 1.078 42 F CA -1.840 56.143 58.000 -0.029 0.000 1.195 42 F CB 1.251 40.167 39.000 -0.141 0.000 1.099 42 F HN 0.225 nan 8.300 nan 0.000 0.548 43 P HA 0.032 nan 4.420 nan 0.000 0.235 43 P C -0.896 176.081 177.300 -0.539 0.000 1.765 43 P CA 0.058 62.842 63.100 -0.527 0.000 1.034 43 P CB 0.140 31.408 31.700 -0.721 0.000 1.984 44 L N 3.502 124.588 121.223 -0.228 0.000 2.280 44 L HA 0.245 4.586 4.340 0.001 0.000 0.287 44 L C -0.045 176.789 176.870 -0.060 0.000 1.023 44 L CA -0.796 53.949 54.840 -0.157 0.000 0.819 44 L CB 1.647 43.651 42.059 -0.093 0.000 1.212 44 L HN -0.124 nan 8.230 nan 0.000 0.420 45 V N 4.436 124.253 119.914 -0.160 0.000 2.681 45 V HA -0.032 4.089 4.120 0.001 0.000 0.306 45 V C 1.498 177.644 176.094 0.087 0.000 1.077 45 V CA 1.382 63.606 62.300 -0.127 0.000 1.224 45 V CB 0.640 32.256 31.823 -0.346 0.000 0.879 45 V HN 1.021 nan 8.190 nan 0.000 0.494 46 T N -1.036 113.576 114.554 0.097 0.000 2.971 46 T HA -0.040 4.311 4.350 0.001 0.000 0.252 46 T C 1.363 176.144 174.700 0.136 0.000 1.022 46 T CA 0.471 62.630 62.100 0.098 0.000 0.980 46 T CB -0.034 68.870 68.868 0.059 0.000 1.044 46 T HN 0.760 nan 8.240 nan 0.000 0.501 47 T N 0.616 115.242 114.554 0.120 0.000 3.160 47 T HA 0.206 4.556 4.350 0.001 0.000 0.257 47 T C 0.367 175.108 174.700 0.068 0.000 1.147 47 T CA -0.120 62.033 62.100 0.088 0.000 1.064 47 T CB -0.682 68.196 68.868 0.017 0.000 0.949 47 T HN 0.827 nan 8.240 nan 0.000 0.526 48 K N -0.524 119.917 120.400 0.070 0.000 2.572 48 K HA 0.493 4.814 4.320 0.001 0.000 0.263 48 K C -0.775 175.841 176.600 0.027 0.000 0.932 48 K CA -1.160 55.154 56.287 0.046 0.000 0.838 48 K CB 1.783 34.282 32.500 -0.001 0.000 1.366 48 K HN 0.014 nan 8.250 nan 0.000 0.425 52 L N 0.831 122.023 121.223 -0.052 0.000 2.640 52 L HA 0.185 4.526 4.340 0.001 0.000 0.230 52 L C 2.519 179.357 176.870 -0.054 0.000 1.123 52 L CA 0.227 54.967 54.840 -0.167 0.000 0.900 52 L CB 0.032 41.919 42.059 -0.287 0.000 1.146 52 L HN 0.439 nan 8.230 nan 0.000 0.484 53 R N 0.237 120.802 120.500 0.109 0.000 2.097 53 R HA -0.190 4.151 4.340 0.001 0.000 0.236 53 R C 2.264 178.728 176.300 0.273 0.000 1.135 53 R CA 2.259 58.534 56.100 0.291 0.000 0.934 53 R CB -0.082 30.345 30.300 0.212 0.000 0.846 53 R HN 0.143 nan 8.270 nan 0.000 0.431 54 S N 0.296 116.112 115.700 0.193 0.000 2.383 54 S HA -0.068 4.402 4.470 0.001 0.000 0.227 54 S C 1.890 176.619 174.600 0.215 0.000 1.026 54 S CA 1.221 59.574 58.200 0.254 0.000 0.981 54 S CB -0.165 63.243 63.200 0.346 0.000 0.818 54 S HN 0.290 nan 8.310 nan 0.000 0.472 55 I N 1.275 121.777 120.570 -0.114 0.000 2.163 55 I HA -0.215 3.956 4.170 0.001 0.000 0.243 55 I C 2.021 178.042 176.117 -0.161 0.000 1.085 55 I CA 1.282 62.340 61.300 -0.404 0.000 1.347 55 I CB -0.394 37.172 38.000 -0.724 0.000 1.044 55 I HN 0.257 nan 8.210 nan 0.000 0.408 56 I N -0.218 120.267 120.570 -0.141 0.000 2.142 56 I HA -0.338 3.832 4.170 0.001 0.000 0.240 56 I C 2.671 178.838 176.117 0.083 0.000 1.078 56 I CA 1.396 62.606 61.300 -0.149 0.000 1.343 56 I CB -0.751 37.121 38.000 -0.213 0.000 1.046 56 I HN 0.295 nan 8.210 nan 0.000 0.405 57 H N 0.397 119.633 119.070 0.276 0.000 2.352 57 H HA -0.212 4.345 4.556 0.001 0.000 0.299 57 H C 2.137 177.633 175.328 0.279 0.000 1.097 57 H CA 1.783 58.028 56.048 0.329 0.000 1.311 57 H CB -0.293 29.550 29.762 0.135 0.000 1.377 57 H HN 0.452 nan 8.280 nan 0.000 0.504 58 E N 0.387 120.737 120.200 0.249 0.000 2.077 58 E HA -0.148 4.203 4.350 0.001 0.000 0.193 58 E C 2.244 178.738 176.600 -0.176 0.000 0.989 58 E CA 0.661 57.094 56.400 0.056 0.000 0.800 58 E CB -0.012 29.738 29.700 0.083 0.000 0.746 58 E HN 0.161 nan 8.360 nan 0.000 0.452 59 L N 0.993 122.178 121.223 -0.062 0.000 2.056 59 L HA -0.131 4.209 4.340 0.001 0.000 0.207 59 L C 2.178 179.143 176.870 0.159 0.000 1.078 59 L CA 1.454 56.314 54.840 0.033 0.000 0.749 59 L CB -0.443 41.613 42.059 -0.004 0.000 0.901 59 L HN 0.202 nan 8.230 nan 0.000 0.433 60 L N -2.020 119.312 121.223 0.182 0.000 2.083 60 L HA -0.241 4.100 4.340 0.001 0.000 0.209 60 L C 2.394 179.366 176.870 0.170 0.000 1.083 60 L CA 1.610 56.579 54.840 0.214 0.000 0.752 60 L CB -0.796 41.417 42.059 0.256 0.000 0.899 60 L HN 0.526 nan 8.230 nan 0.000 0.433 61 W N 0.576 121.841 121.300 -0.058 0.000 2.381 61 W HA -0.205 4.456 4.660 0.001 0.000 0.301 61 W C 2.239 178.757 176.519 -0.002 0.000 1.205 61 W CA 1.134 58.410 57.345 -0.115 0.000 1.285 61 W CB -0.310 29.137 29.460 -0.021 0.000 1.133 61 W HN -0.030 nan 8.180 nan 0.000 0.521 62 F N 0.629 120.532 119.950 -0.079 0.000 2.095 62 F HA -0.189 4.339 4.527 0.001 0.000 0.298 62 F C 2.326 178.036 175.800 -0.149 0.000 1.104 62 F CA 1.466 59.206 58.000 -0.434 0.000 1.232 62 F CB -1.521 37.096 39.000 -0.639 0.000 0.987 62 F HN -0.161 nan 8.300 nan 0.000 0.475 63 L N -0.561 120.876 121.223 0.358 0.000 2.191 63 L HA -0.210 4.130 4.340 0.001 0.000 0.212 63 L C 2.317 179.406 176.870 0.365 0.000 1.103 63 L CA 0.902 56.035 54.840 0.489 0.000 0.769 63 L CB -0.547 41.794 42.059 0.471 0.000 0.908 63 L HN 0.161 nan 8.230 nan 0.000 0.438 64 Q N -0.399 119.485 119.800 0.140 0.000 2.389 64 Q HA 0.016 4.357 4.340 0.001 0.000 0.204 64 Q C 1.846 177.797 176.000 -0.082 0.000 0.944 64 Q CA 0.958 56.767 55.803 0.009 0.000 0.908 64 Q CB 0.196 28.904 28.738 -0.050 0.000 1.002 64 Q HN 0.577 nan 8.270 nan 0.000 0.493 65 G N 1.347 110.079 108.800 -0.114 0.000 2.184 65 G HA2 -0.253 3.707 3.960 0.001 0.000 0.264 65 G HA3 -0.253 3.707 3.960 0.001 0.000 0.264 65 G C -0.004 174.754 174.900 -0.238 0.000 0.975 65 G CA 0.445 45.452 45.100 -0.155 0.000 0.642 65 G HN 0.373 nan 8.290 nan 0.000 0.536 66 D N 1.120 121.357 120.400 -0.271 0.000 2.295 66 D HA 0.456 5.097 4.640 0.001 0.000 0.248 66 D C 1.739 177.840 176.300 -0.331 0.000 1.154 66 D CA 0.559 54.439 54.000 -0.200 0.000 0.857 66 D CB 0.905 41.669 40.800 -0.062 0.000 1.117 66 D HN 0.261 nan 8.370 nan 0.000 0.468 67 T N 0.689 115.105 114.554 -0.230 0.000 3.235 67 T HA 0.054 4.404 4.350 0.001 0.000 0.251 67 T C 0.685 175.461 174.700 0.126 0.000 1.060 67 T CA -0.686 61.288 62.100 -0.211 0.000 0.949 67 T CB -0.175 68.568 68.868 -0.209 0.000 1.020 67 T HN 0.231 nan 8.240 nan 0.000 0.564 68 N N 1.857 120.686 118.700 0.216 0.000 2.498 68 N HA 0.206 4.946 4.740 0.001 0.000 0.287 68 N C 1.081 176.824 175.510 0.389 0.000 1.097 68 N CA -0.546 52.647 53.050 0.238 0.000 0.973 68 N CB 1.398 39.973 38.487 0.147 0.000 1.153 68 N HN 0.469 nan 8.380 nan 0.000 0.472 69 I N 0.861 121.557 120.570 0.209 0.000 3.550 69 I HA 0.106 4.277 4.170 0.001 0.000 0.295 69 I C 1.678 177.806 176.117 0.018 0.000 1.291 69 I CA -0.017 61.296 61.300 0.022 0.000 1.298 69 I CB -0.207 37.776 38.000 -0.029 0.000 1.026 69 I HN 0.383 nan 8.210 nan 0.000 0.491 70 A N 2.220 125.106 122.820 0.109 0.000 1.869 70 A HA -0.332 3.989 4.320 0.001 0.000 0.218 70 A C 2.298 179.943 177.584 0.101 0.000 1.203 70 A CA 2.378 54.483 52.037 0.112 0.000 0.638 70 A CB -1.357 17.719 19.000 0.128 0.000 0.831 70 A HN 0.702 nan 8.150 nan 0.000 0.450 71 Y N 0.621 120.943 120.300 0.035 0.000 2.151 71 Y HA -0.215 4.336 4.550 0.001 0.000 0.284 71 Y C 1.964 177.774 175.900 -0.149 0.000 1.166 71 Y CA 2.051 60.148 58.100 -0.004 0.000 1.163 71 Y CB -0.380 38.154 38.460 0.123 0.000 0.974 71 Y HN 0.237 nan 8.280 nan 0.000 0.511 72 L N -0.893 120.102 121.223 -0.379 0.000 2.093 72 L HA -0.221 4.120 4.340 0.001 0.000 0.208 72 L C 2.466 179.113 176.870 -0.370 0.000 1.085 72 L CA 1.688 56.216 54.840 -0.520 0.000 0.755 72 L CB -0.815 40.927 42.059 -0.528 0.000 0.904 72 L HN 0.295 nan 8.230 nan 0.000 0.435 73 H N 0.879 119.770 119.070 -0.297 0.000 2.321 73 H HA -0.169 4.388 4.556 0.001 0.000 0.300 73 H C 2.075 177.258 175.328 -0.241 0.000 1.087 73 H CA 1.915 57.835 56.048 -0.213 0.000 1.319 73 H CB 0.066 29.754 29.762 -0.123 0.000 1.379 73 H HN 0.362 nan 8.280 nan 0.000 0.501 74 E N -0.399 119.625 120.200 -0.292 0.000 2.267 74 E HA -0.139 4.211 4.350 0.001 0.000 0.197 74 E C 0.913 177.256 176.600 -0.428 0.000 0.998 74 E CA 0.938 57.140 56.400 -0.331 0.000 0.830 74 E CB 0.025 29.604 29.700 -0.203 0.000 0.751 74 E HN 0.520 nan 8.360 nan 0.000 0.491 75 N N 0.740 119.093 118.700 -0.578 0.000 2.238 75 N HA 0.036 4.776 4.740 0.001 0.000 0.222 75 N C -0.529 174.656 175.510 -0.542 0.000 1.133 75 N CA -0.011 52.630 53.050 -0.682 0.000 0.854 75 N CB 0.561 38.304 38.487 -1.240 0.000 1.041 75 N HN 0.033 nan 8.380 nan 0.000 0.510 76 N N -0.040 118.405 118.700 -0.425 0.000 2.735 76 N HA -0.145 4.595 4.740 0.001 0.000 0.248 76 N C -1.197 174.178 175.510 -0.226 0.000 1.083 76 N CA 0.423 53.295 53.050 -0.297 0.000 0.703 76 N CB -1.268 37.074 38.487 -0.243 0.000 1.005 76 N HN -0.007 nan 8.380 nan 0.000 0.550 77 V N 0.611 120.373 119.914 -0.253 0.000 2.333 77 V HA 0.333 4.454 4.120 0.001 0.000 0.274 77 V C 1.421 177.466 176.094 -0.081 0.000 1.028 77 V CA 0.277 62.484 62.300 -0.154 0.000 0.851 77 V CB 1.389 33.093 31.823 -0.198 0.000 1.000 77 V HN 0.465 nan 8.190 nan 0.000 0.456 78 T N 1.003 115.543 114.554 -0.024 0.000 3.054 78 T HA 0.111 4.461 4.350 0.001 0.000 0.255 78 T C 1.508 176.227 174.700 0.032 0.000 1.035 78 T CA 0.355 62.462 62.100 0.012 0.000 0.941 78 T CB -0.242 68.628 68.868 0.003 0.000 1.026 78 T HN 0.602 nan 8.240 nan 0.000 0.533 79 I N -3.041 117.543 120.570 0.024 0.000 2.530 79 I HA 0.066 4.236 4.170 0.001 0.000 0.257 79 I C 1.563 177.652 176.117 -0.046 0.000 1.179 79 I CA 1.001 62.272 61.300 -0.048 0.000 1.440 79 I CB -0.551 37.357 38.000 -0.154 0.000 1.087 79 I HN 0.188 nan 8.210 nan 0.000 0.440 80 W N 1.426 122.766 121.300 0.067 0.000 3.220 80 W HA 0.164 4.825 4.660 0.001 0.000 0.328 80 W C 1.648 178.284 176.519 0.196 0.000 1.205 80 W CA -0.229 57.242 57.345 0.210 0.000 1.773 80 W CB 0.033 29.542 29.460 0.082 0.000 1.086 80 W HN 0.054 nan 8.180 nan 0.000 0.622 81 D N 0.557 121.097 120.400 0.233 0.000 2.133 81 D HA -0.260 4.380 4.640 0.001 0.000 0.195 81 D C 1.787 178.115 176.300 0.047 0.000 0.997 81 D CA 1.573 55.642 54.000 0.115 0.000 0.840 81 D CB -0.322 40.502 40.800 0.039 0.000 0.947 81 D HN 0.260 nan 8.370 nan 0.000 0.452 82 E N -0.945 119.209 120.200 -0.076 0.000 2.171 82 E HA -0.196 4.154 4.350 0.001 0.000 0.197 82 E C 1.177 177.526 176.600 -0.418 0.000 0.997 82 E CA 1.161 57.339 56.400 -0.370 0.000 0.810 82 E CB -0.030 29.256 29.700 -0.690 0.000 0.738 82 E HN 0.465 nan 8.360 nan 0.000 0.467 83 W N -0.065 121.308 121.300 0.122 0.000 3.107 83 W HA 0.407 5.067 4.660 0.001 0.000 0.293 83 W C 0.607 177.232 176.519 0.177 0.000 1.239 83 W CA -0.144 57.302 57.345 0.169 0.000 1.653 83 W CB 0.054 29.674 29.460 0.266 0.000 1.068 83 W HN -0.061 nan 8.180 nan 0.000 0.615 84 A N 2.131 125.161 122.820 0.350 0.000 2.371 84 A HA 0.331 4.651 4.320 0.001 0.000 0.257 84 A C 0.324 177.988 177.584 0.133 0.000 1.089 84 A CA -0.140 52.038 52.037 0.236 0.000 0.794 84 A CB 0.021 19.136 19.000 0.191 0.000 1.029 84 A HN 0.227 nan 8.150 nan 0.000 0.488 85 D N 0.954 121.417 120.400 0.105 0.000 2.478 85 D HA 0.247 4.888 4.640 0.001 0.000 0.274 85 D C 0.636 176.956 176.300 0.032 0.000 1.234 85 D CA -0.162 53.875 54.000 0.062 0.000 1.069 85 D CB -0.043 40.791 40.800 0.057 0.000 1.113 85 D HN 0.442 nan 8.370 nan 0.000 0.571 86 E N -0.596 119.614 120.200 0.017 0.000 2.097 86 E HA -0.170 4.180 4.350 0.001 0.000 0.196 86 E C 1.337 177.934 176.600 -0.005 0.000 1.000 86 E CA 1.414 57.814 56.400 0.000 0.000 0.804 86 E CB -0.374 29.326 29.700 0.000 0.000 0.740 86 E HN 0.373 nan 8.360 nan 0.000 0.454 87 N N -0.474 118.230 118.700 0.007 0.000 2.461 87 N HA 0.032 4.772 4.740 0.001 0.000 0.188 87 N C 0.794 176.310 175.510 0.010 0.000 1.134 87 N CA 0.985 54.039 53.050 0.005 0.000 0.878 87 N CB 0.913 39.408 38.487 0.013 0.000 0.972 87 N HN 0.331 nan 8.380 nan 0.000 0.456 88 G N 0.830 109.641 108.800 0.018 0.000 2.141 88 G HA2 -0.202 3.758 3.960 0.001 0.000 0.242 88 G HA3 -0.202 3.758 3.960 0.001 0.000 0.242 88 G C -0.524 174.423 174.900 0.078 0.000 0.982 88 G CA -0.199 44.922 45.100 0.034 0.000 0.662 88 G HN 0.249 nan 8.290 nan 0.000 0.527 89 D N -0.394 120.051 120.400 0.074 0.000 2.264 89 D HA 0.546 5.186 4.640 0.001 0.000 0.249 89 D C 1.392 177.758 176.300 0.110 0.000 1.070 89 D CA -0.233 53.815 54.000 0.080 0.000 0.912 89 D CB 1.498 42.327 40.800 0.048 0.000 1.193 89 D HN 0.141 nan 8.370 nan 0.000 0.427 90 L N 0.819 122.104 121.223 0.102 0.000 2.817 90 L HA 0.266 4.607 4.340 0.001 0.000 0.248 90 L C 1.164 178.063 176.870 0.050 0.000 1.133 90 L CA 0.025 54.941 54.840 0.127 0.000 0.935 90 L CB 0.299 42.432 42.059 0.124 0.000 1.266 90 L HN 0.651 nan 8.230 nan 0.000 0.535 91 G N 1.428 110.232 108.800 0.006 0.000 2.728 91 G HA2 -0.173 3.788 3.960 0.001 0.000 0.294 91 G HA3 -0.173 3.788 3.960 0.001 0.000 0.294 91 G C -2.581 172.264 174.900 -0.092 0.000 1.342 91 G CA -0.508 44.569 45.100 -0.038 0.000 0.866 91 G HN -0.029 nan 8.290 nan 0.000 0.534 92 P HA 0.327 nan 4.420 nan 0.000 0.225 92 P C 0.970 178.135 177.300 -0.225 0.000 1.768 92 P CA 0.528 63.529 63.100 -0.166 0.000 0.943 92 P CB -0.389 31.212 31.700 -0.164 0.000 1.936 93 V N -1.685 118.078 119.914 -0.251 0.000 3.698 93 V HA 0.067 4.187 4.120 0.001 0.000 0.280 93 V C 1.586 177.453 176.094 -0.379 0.000 0.995 93 V CA -0.300 61.783 62.300 -0.361 0.000 1.000 93 V CB -1.029 30.591 31.823 -0.338 0.000 1.248 93 V HN 0.081 nan 8.190 nan 0.000 0.429 94 Y N 1.537 121.636 120.300 -0.335 0.000 1.987 94 Y HA -0.342 4.208 4.550 0.001 0.000 0.222 94 Y C 2.741 178.192 175.900 -0.748 0.000 1.222 94 Y CA 2.959 60.681 58.100 -0.630 0.000 1.007 94 Y CB -1.902 35.868 38.460 -1.150 0.000 0.811 94 Y HN 0.787 nan 8.280 nan 0.000 0.530 95 G N -0.933 107.523 108.800 -0.573 0.000 2.505 95 G HA2 -0.388 3.572 3.960 0.001 0.000 0.220 95 G HA3 -0.388 3.572 3.960 0.001 0.000 0.220 95 G C 1.624 176.425 174.900 -0.165 0.000 1.145 95 G CA 1.601 46.444 45.100 -0.429 0.000 0.761 95 G HN 0.399 nan 8.290 nan 0.000 0.571 96 K N 0.084 120.377 120.400 -0.179 0.000 2.057 96 K HA -0.068 4.252 4.320 0.001 0.000 0.207 96 K C 2.561 179.194 176.600 0.054 0.000 1.049 96 K CA 1.359 57.600 56.287 -0.076 0.000 0.931 96 K CB -0.207 32.221 32.500 -0.121 0.000 0.714 96 K HN 0.221 nan 8.250 nan 0.000 0.440 97 Q N -0.808 119.042 119.800 0.082 0.000 2.123 97 Q HA -0.092 4.249 4.340 0.001 0.000 0.199 97 Q C 1.956 178.250 176.000 0.491 0.000 0.966 97 Q CA 1.162 57.129 55.803 0.274 0.000 0.845 97 Q CB -0.441 28.449 28.738 0.252 0.000 0.907 97 Q HN 0.408 nan 8.270 nan 0.000 0.439 98 W N 1.331 122.732 121.300 0.168 0.000 2.358 98 W HA -0.086 4.574 4.660 0.001 0.000 0.303 98 W C 1.987 178.605 176.519 0.166 0.000 1.208 98 W CA 0.826 58.282 57.345 0.184 0.000 1.274 98 W CB -0.142 29.434 29.460 0.194 0.000 1.138 98 W HN 0.123 nan 8.180 nan 0.000 0.515 99 R N -1.335 119.385 120.500 0.368 0.000 2.307 99 R HA 0.352 4.693 4.340 0.001 0.000 0.200 99 R C 0.468 176.867 176.300 0.165 0.000 0.893 99 R CA 0.862 57.098 56.100 0.226 0.000 1.042 99 R CB -0.095 30.280 30.300 0.125 0.000 1.059 99 R HN 0.005 nan 8.270 nan 0.000 0.530 100 A N 0.367 123.306 122.820 0.198 0.000 3.339 100 A HA 0.113 4.433 4.320 0.001 0.000 0.219 100 A C -1.034 176.754 177.584 0.339 0.000 0.974 100 A CA -0.667 51.508 52.037 0.230 0.000 1.050 100 A CB -0.175 18.868 19.000 0.073 0.000 1.271 100 A HN 0.311 nan 8.150 nan 0.000 0.565 101 W N 3.674 125.047 121.300 0.122 0.000 2.505 101 W HA 0.218 4.878 4.660 0.001 0.000 0.332 101 W C -2.832 173.712 176.519 0.042 0.000 1.434 101 W CA -1.236 56.157 57.345 0.079 0.000 1.320 101 W CB 0.597 30.092 29.460 0.058 0.000 1.363 101 W HN 0.324 nan 8.180 nan 0.000 0.565 102 P HA 0.060 nan 4.420 nan 0.000 0.281 102 P C -0.095 177.240 177.300 0.058 0.000 1.252 102 P CA 0.218 63.276 63.100 -0.070 0.000 0.778 102 P CB 1.279 32.899 31.700 -0.134 0.000 0.895 103 T N 0.158 114.733 114.554 0.035 0.000 2.944 103 T HA 0.437 4.787 4.350 0.001 0.000 0.284 103 T C -1.372 173.335 174.700 0.011 0.000 1.010 103 T CA -1.970 60.192 62.100 0.103 0.000 1.025 103 T CB 0.781 69.693 68.868 0.073 0.000 1.079 103 T HN 0.234 nan 8.240 nan 0.000 0.516 104 P HA 0.027 nan 4.420 nan 0.000 0.233 104 P C 0.406 177.701 177.300 -0.008 0.000 1.167 104 P CA 0.714 63.818 63.100 0.005 0.000 0.770 104 P CB -0.035 31.678 31.700 0.021 0.000 0.837 105 D N -0.997 119.399 120.400 -0.008 0.000 2.395 105 D HA 0.164 4.804 4.640 0.001 0.000 0.226 105 D C 1.298 177.582 176.300 -0.027 0.000 1.146 105 D CA -0.009 53.984 54.000 -0.012 0.000 0.830 105 D CB -0.747 40.051 40.800 -0.003 0.000 0.958 105 D HN 0.207 nan 8.370 nan 0.000 0.501 106 G N 0.299 109.065 108.800 -0.056 0.000 2.157 106 G HA2 -0.309 3.651 3.960 0.001 0.000 0.248 106 G HA3 -0.309 3.651 3.960 0.001 0.000 0.248 106 G C 0.273 175.096 174.900 -0.128 0.000 0.979 106 G CA -0.123 44.929 45.100 -0.081 0.000 0.650 106 G HN 0.482 nan 8.290 nan 0.000 0.529 107 R N -0.685 119.734 120.500 -0.134 0.000 2.596 107 R HA 0.705 5.046 4.340 0.001 0.000 0.267 107 R C -0.583 175.561 176.300 -0.260 0.000 1.026 107 R CA -0.681 55.355 56.100 -0.106 0.000 1.087 107 R CB 0.674 30.966 30.300 -0.015 0.000 1.132 107 R HN 0.436 nan 8.270 nan 0.000 0.531 108 H N 0.544 119.656 119.070 0.071 0.000 2.727 108 H HA 0.298 4.854 4.556 0.001 0.000 0.330 108 H C -0.615 174.772 175.328 0.099 0.000 0.986 108 H CA -0.569 55.536 56.048 0.096 0.000 1.251 108 H CB 1.029 30.826 29.762 0.058 0.000 1.493 108 H HN 0.149 nan 8.280 nan 0.000 0.515 109 I N 2.405 123.112 120.570 0.229 0.000 2.352 109 I HA 0.035 4.205 4.170 0.001 0.000 0.290 109 I C 0.441 176.653 176.117 0.158 0.000 1.036 109 I CA -0.457 60.928 61.300 0.142 0.000 1.336 109 I CB 0.867 38.891 38.000 0.040 0.000 1.407 109 I HN 0.667 nan 8.210 nan 0.000 0.497 110 D N 6.385 126.853 120.400 0.114 0.000 2.468 110 D HA 0.140 4.780 4.640 0.001 0.000 0.218 110 D C 0.998 177.358 176.300 0.101 0.000 1.155 110 D CA -0.092 53.985 54.000 0.129 0.000 0.924 110 D CB 0.735 41.602 40.800 0.111 0.000 1.029 110 D HN 0.451 nan 8.370 nan 0.000 0.515 111 Q N 2.571 122.428 119.800 0.095 0.000 2.224 111 Q HA -0.090 4.251 4.340 0.001 0.000 0.203 111 Q C 1.617 177.617 176.000 -0.000 0.000 0.970 111 Q CA 0.617 56.419 55.803 -0.003 0.000 0.865 111 Q CB 0.528 29.228 28.738 -0.064 0.000 0.922 111 Q HN 0.580 nan 8.270 nan 0.000 0.445 112 I N 0.458 121.092 120.570 0.107 0.000 2.202 112 I HA -0.193 3.978 4.170 0.001 0.000 0.242 112 I C 2.132 178.299 176.117 0.084 0.000 1.091 112 I CA 1.466 62.829 61.300 0.106 0.000 1.368 112 I CB -1.336 36.838 38.000 0.291 0.000 1.058 112 I HN 0.160 nan 8.210 nan 0.000 0.410 113 T N 0.687 115.358 114.554 0.196 0.000 2.788 113 T HA -0.138 4.213 4.350 0.001 0.000 0.268 113 T C 1.909 176.635 174.700 0.043 0.000 1.044 113 T CA 1.920 64.110 62.100 0.151 0.000 1.139 113 T CB -0.283 68.712 68.868 0.213 0.000 0.867 113 T HN 0.341 nan 8.240 nan 0.000 0.454 114 T N 1.780 116.347 114.554 0.023 0.000 2.684 114 T HA -0.095 4.256 4.350 0.001 0.000 0.267 114 T C 2.134 176.803 174.700 -0.052 0.000 1.036 114 T CA 1.018 63.106 62.100 -0.021 0.000 1.148 114 T CB -0.569 68.272 68.868 -0.044 0.000 0.863 114 T HN 0.143 nan 8.240 nan 0.000 0.436 115 V N 1.281 121.150 119.914 -0.076 0.000 2.343 115 V HA -0.102 4.018 4.120 0.001 0.000 0.247 115 V C 2.446 178.451 176.094 -0.149 0.000 1.051 115 V CA 1.429 63.659 62.300 -0.118 0.000 1.036 115 V CB -0.580 31.151 31.823 -0.154 0.000 0.654 115 V HN 0.439 nan 8.190 nan 0.000 0.451 116 L N -0.232 120.910 121.223 -0.135 0.000 2.141 116 L HA -0.167 4.173 4.340 0.001 0.000 0.209 116 L C 2.220 179.040 176.870 -0.083 0.000 1.094 116 L CA 1.743 56.503 54.840 -0.133 0.000 0.763 116 L CB -0.714 41.274 42.059 -0.118 0.000 0.908 116 L HN 0.446 nan 8.230 nan 0.000 0.437 117 N N -0.633 118.035 118.700 -0.053 0.000 2.120 117 N HA -0.219 4.522 4.740 0.001 0.000 0.188 117 N C 1.836 177.319 175.510 -0.045 0.000 1.024 117 N CA 1.025 54.054 53.050 -0.036 0.000 0.852 117 N CB -0.028 38.447 38.487 -0.020 0.000 1.003 117 N HN 0.426 nan 8.380 nan 0.000 0.424 118 Q N 0.700 120.467 119.800 -0.055 0.000 2.079 118 Q HA -0.052 4.289 4.340 0.001 0.000 0.200 118 Q C 2.140 178.105 176.000 -0.057 0.000 0.974 118 Q CA 0.887 56.660 55.803 -0.050 0.000 0.840 118 Q CB -0.055 28.655 28.738 -0.047 0.000 0.898 118 Q HN 0.403 nan 8.270 nan 0.000 0.430 119 L N 0.702 121.876 121.223 -0.081 0.000 2.131 119 L HA -0.202 4.139 4.340 0.001 0.000 0.210 119 L C 2.513 179.343 176.870 -0.066 0.000 1.092 119 L CA 1.179 55.968 54.840 -0.085 0.000 0.759 119 L CB -0.308 41.670 42.059 -0.135 0.000 0.903 119 L HN 0.183 nan 8.230 nan 0.000 0.435 120 K N -0.217 120.148 120.400 -0.059 0.000 2.098 120 K HA -0.067 4.253 4.320 0.001 0.000 0.203 120 K C 1.562 178.140 176.600 -0.035 0.000 1.051 120 K CA 1.052 57.312 56.287 -0.044 0.000 0.957 120 K CB 0.245 32.722 32.500 -0.038 0.000 0.738 120 K HN 0.293 nan 8.250 nan 0.000 0.447 121 N N 0.092 118.771 118.700 -0.034 0.000 2.294 121 N HA -0.042 4.699 4.740 0.001 0.000 0.186 121 N C -0.432 175.060 175.510 -0.029 0.000 1.107 121 N CA 0.549 53.582 53.050 -0.028 0.000 0.884 121 N CB 0.776 39.249 38.487 -0.023 0.000 1.030 121 N HN 0.142 nan 8.380 nan 0.000 0.482 122 D N 0.306 120.686 120.400 -0.034 0.000 2.968 122 D HA 0.164 4.805 4.640 0.001 0.000 0.301 122 D C -1.947 174.329 176.300 -0.040 0.000 1.226 122 D CA -1.412 52.568 54.000 -0.033 0.000 0.746 122 D CB 0.843 41.627 40.800 -0.028 0.000 1.278 122 D HN -0.070 nan 8.370 nan 0.000 0.544 123 P HA -0.077 nan 4.420 nan 0.000 0.223 123 P C 0.373 177.623 177.300 -0.085 0.000 1.144 123 P CA 0.784 63.846 63.100 -0.063 0.000 0.783 123 P CB 0.491 32.151 31.700 -0.067 0.000 0.771 124 D N -0.497 119.858 120.400 -0.076 0.000 2.340 124 D HA 0.009 4.649 4.640 0.001 0.000 0.220 124 D C 0.756 177.028 176.300 -0.047 0.000 1.039 124 D CA 0.278 54.225 54.000 -0.089 0.000 0.866 124 D CB -0.056 40.701 40.800 -0.072 0.000 0.913 124 D HN 0.125 nan 8.370 nan 0.000 0.523 125 S N 0.387 116.070 115.700 -0.028 0.000 2.558 125 S HA 0.001 4.471 4.470 0.001 0.000 0.288 125 S C 1.036 175.651 174.600 0.025 0.000 1.318 125 S CA -0.081 58.117 58.200 -0.004 0.000 1.056 125 S CB 0.622 63.818 63.200 -0.007 0.000 0.853 125 S HN 0.089 nan 8.310 nan 0.000 0.505 126 R N 2.029 122.551 120.500 0.036 0.000 2.426 126 R HA 0.203 4.543 4.340 0.001 0.000 0.263 126 R C 0.604 176.940 176.300 0.060 0.000 0.961 126 R CA -0.006 56.135 56.100 0.069 0.000 1.086 126 R CB 0.100 30.438 30.300 0.062 0.000 1.186 126 R HN 0.663 nan 8.270 nan 0.000 0.537 127 R N -0.054 120.468 120.500 0.037 0.000 2.688 127 R HA 0.269 4.610 4.340 0.001 0.000 0.396 127 R C -0.696 175.597 176.300 -0.011 0.000 1.081 127 R CA -0.332 55.777 56.100 0.016 0.000 1.093 127 R CB 0.009 30.308 30.300 -0.001 0.000 1.338 127 R HN 0.041 nan 8.270 nan 0.000 0.613 128 I N 2.465 123.049 120.570 0.025 0.000 2.243 128 I HA 0.280 4.451 4.170 0.001 0.000 0.297 128 I C -0.281 175.839 176.117 0.005 0.000 1.161 128 I CA -0.133 61.189 61.300 0.037 0.000 1.298 128 I CB 0.161 38.234 38.000 0.121 0.000 1.475 128 I HN 0.272 nan 8.210 nan 0.000 0.561 129 I N 5.084 125.560 120.570 -0.157 0.000 2.689 129 I HA 0.501 4.671 4.170 0.001 0.000 0.299 129 I C -0.640 175.132 176.117 -0.575 0.000 1.059 129 I CA -0.974 60.069 61.300 -0.428 0.000 1.055 129 I CB 2.807 40.508 38.000 -0.499 0.000 1.243 129 I HN -0.023 nan 8.210 nan 0.000 0.425 130 V N 3.285 122.619 119.914 -0.966 0.000 2.531 130 V HA 0.448 4.569 4.120 0.001 0.000 0.301 130 V C -0.478 175.105 176.094 -0.851 0.000 1.034 130 V CA -0.460 61.266 62.300 -0.956 0.000 0.865 130 V CB 1.818 32.747 31.823 -1.490 0.000 0.995 130 V HN 0.744 nan 8.190 nan 0.000 0.424 131 S N 3.090 118.586 115.700 -0.339 0.000 2.502 131 S HA 0.734 5.205 4.470 0.001 0.000 0.304 131 S C 0.613 175.496 174.600 0.471 0.000 1.097 131 S CA 0.241 58.497 58.200 0.092 0.000 1.045 131 S CB 1.894 65.242 63.200 0.247 0.000 1.019 131 S HN 0.996 nan 8.310 nan 0.000 0.481 132 A N 4.420 127.593 122.820 0.588 0.000 2.303 132 A HA 0.244 4.565 4.320 0.001 0.000 0.217 132 A C 0.610 178.428 177.584 0.389 0.000 1.205 132 A CA -0.431 51.932 52.037 0.543 0.000 0.875 132 A CB -0.036 19.317 19.000 0.588 0.000 0.910 132 A HN 0.871 nan 8.150 nan 0.000 0.501 133 W N 2.510 124.018 121.300 0.346 0.000 1.606 133 W HA 0.171 4.832 4.660 0.001 0.000 0.455 133 W C -0.408 176.229 176.519 0.196 0.000 0.711 133 W CA -0.470 57.011 57.345 0.226 0.000 1.876 133 W CB -0.063 29.537 29.460 0.233 0.000 1.776 133 W HN 0.233 nan 8.180 nan 0.000 0.229 134 N N 2.835 121.343 118.700 -0.319 0.000 2.521 134 N HA 0.009 4.750 4.740 0.001 0.000 0.236 134 N C 0.965 176.165 175.510 -0.518 0.000 1.067 134 N CA 0.093 52.762 53.050 -0.636 0.000 0.939 134 N CB 1.023 38.790 38.487 -1.201 0.000 1.201 134 N HN 0.084 nan 8.380 nan 0.000 0.511 135 V N 3.221 122.963 119.914 -0.286 0.000 2.317 135 V HA -0.231 3.890 4.120 0.001 0.000 0.251 135 V C 2.232 178.198 176.094 -0.214 0.000 1.065 135 V CA 2.356 64.521 62.300 -0.225 0.000 1.049 135 V CB -0.865 30.975 31.823 0.027 0.000 0.651 135 V HN 0.735 nan 8.190 nan 0.000 0.450 136 G N -1.243 107.438 108.800 -0.197 0.000 2.679 136 G HA2 -0.107 3.854 3.960 0.001 0.000 0.212 136 G HA3 -0.107 3.854 3.960 0.001 0.000 0.212 136 G C 1.195 175.966 174.900 -0.215 0.000 1.137 136 G CA 0.415 45.413 45.100 -0.171 0.000 0.787 136 G HN 0.605 nan 8.290 nan 0.000 0.534 137 E N -0.561 119.457 120.200 -0.304 0.000 2.601 137 E HA 0.218 4.568 4.350 0.001 0.000 0.219 137 E C 1.935 178.366 176.600 -0.282 0.000 0.964 137 E CA -0.332 55.899 56.400 -0.282 0.000 1.050 137 E CB 0.378 29.878 29.700 -0.334 0.000 1.068 137 E HN 0.321 nan 8.360 nan 0.000 0.496 138 L N 1.139 122.166 121.223 -0.327 0.000 2.043 138 L HA -0.228 4.113 4.340 0.001 0.000 0.212 138 L C 1.661 178.410 176.870 -0.201 0.000 1.075 138 L CA 1.399 56.038 54.840 -0.336 0.000 0.752 138 L CB -0.297 41.525 42.059 -0.396 0.000 0.891 138 L HN 0.022 nan 8.230 nan 0.000 0.432 139 D N -0.370 119.943 120.400 -0.145 0.000 2.309 139 D HA -0.129 4.511 4.640 0.001 0.000 0.212 139 D C 2.003 178.261 176.300 -0.070 0.000 0.968 139 D CA 0.862 54.811 54.000 -0.084 0.000 0.882 139 D CB 0.011 40.774 40.800 -0.063 0.000 0.918 139 D HN 0.132 nan 8.370 nan 0.000 0.503 140 K N -0.439 119.903 120.400 -0.096 0.000 2.379 140 K HA 0.176 4.496 4.320 0.001 0.000 0.194 140 K C 0.691 177.249 176.600 -0.070 0.000 1.031 140 K CA 0.020 56.263 56.287 -0.074 0.000 1.037 140 K CB 0.316 32.765 32.500 -0.086 0.000 0.824 140 K HN 0.268 nan 8.250 nan 0.000 0.516 141 M N -0.029 119.510 119.600 -0.102 0.000 2.250 141 M HA 0.143 4.624 4.480 0.001 0.000 0.344 141 M C 1.320 177.609 176.300 -0.018 0.000 1.150 141 M CA -0.200 55.043 55.300 -0.095 0.000 1.147 141 M CB 1.354 33.845 32.600 -0.181 0.000 1.498 141 M HN -0.049 nan 8.290 nan 0.000 0.461 142 A N 3.599 126.448 122.820 0.050 0.000 2.014 142 A HA 0.174 4.494 4.320 0.001 0.000 0.218 142 A C 0.751 178.404 177.584 0.116 0.000 1.163 142 A CA 1.053 53.189 52.037 0.164 0.000 0.652 142 A CB 0.146 19.331 19.000 0.307 0.000 0.808 142 A HN 0.727 nan 8.150 nan 0.000 0.449 143 L N -0.810 120.387 121.223 -0.043 0.000 2.464 143 L HA 0.590 4.930 4.340 0.001 0.000 0.266 143 L C -0.349 176.412 176.870 -0.180 0.000 0.965 143 L CA -0.969 53.738 54.840 -0.222 0.000 0.833 143 L CB 1.980 43.711 42.059 -0.546 0.000 1.296 143 L HN 0.176 nan 8.230 nan 0.000 0.405 144 A N 5.535 128.282 122.820 -0.122 0.000 2.440 144 A HA 0.573 4.894 4.320 0.001 0.000 0.251 144 A C -2.289 175.270 177.584 -0.042 0.000 1.089 144 A CA -0.868 51.093 52.037 -0.126 0.000 0.779 144 A CB -0.337 18.665 19.000 0.003 0.000 1.022 144 A HN 0.501 nan 8.150 nan 0.000 0.492 148 A N 2.606 125.781 122.820 0.592 0.000 2.030 148 A HA 0.331 4.652 4.320 0.001 0.000 0.215 148 A C 0.106 178.115 177.584 0.708 0.000 1.164 148 A CA 0.880 53.301 52.037 0.641 0.000 0.697 148 A CB 0.297 19.595 19.000 0.497 0.000 0.827 148 A HN 0.536 nan 8.150 nan 0.000 0.457 149 F N -0.584 119.625 119.950 0.432 0.000 2.672 149 F HA 0.512 5.040 4.527 0.001 0.000 0.311 149 F C -1.997 173.995 175.800 0.320 0.000 1.113 149 F CA -2.161 56.015 58.000 0.294 0.000 0.996 149 F CB 1.046 40.127 39.000 0.135 0.000 1.286 149 F HN 0.171 nan 8.300 nan 0.000 0.441 150 F N 2.824 122.683 119.950 -0.151 0.000 2.613 150 F HA 0.733 5.260 4.527 0.001 0.000 0.310 150 F C -1.515 174.049 175.800 -0.394 0.000 1.085 150 F CA -0.910 56.989 58.000 -0.168 0.000 0.945 150 F CB 1.757 40.656 39.000 -0.168 0.000 1.298 150 F HN 0.694 nan 8.300 nan 0.000 0.455 151 Q N 1.947 121.655 119.800 -0.153 0.000 2.372 151 Q HA 0.612 4.953 4.340 0.001 0.000 0.273 151 Q C -2.170 173.699 176.000 -0.219 0.000 1.078 151 Q CA -0.630 55.066 55.803 -0.178 0.000 0.806 151 Q CB 2.309 31.064 28.738 0.030 0.000 1.332 151 Q HN 0.715 nan 8.270 nan 0.000 0.435 152 F N 1.856 121.867 119.950 0.103 0.000 2.450 152 F HA 0.600 5.127 4.527 0.001 0.000 0.328 152 F C -0.650 175.272 175.800 0.203 0.000 1.068 152 F CA -0.473 57.618 58.000 0.152 0.000 1.007 152 F CB 1.355 40.413 39.000 0.097 0.000 1.251 152 F HN 0.541 nan 8.300 nan 0.000 0.492 153 Y N 0.291 120.738 120.300 0.245 0.000 2.519 153 Y HA 0.659 5.209 4.550 0.001 0.000 0.336 153 Y C -2.053 173.918 175.900 0.118 0.000 1.089 153 Y CA -1.074 57.107 58.100 0.135 0.000 1.025 153 Y CB 1.492 40.004 38.460 0.087 0.000 1.318 153 Y HN 0.345 nan 8.280 nan 0.000 0.452 154 V N 4.614 124.319 119.914 -0.349 0.000 2.588 154 V HA 0.981 5.101 4.120 0.001 0.000 0.304 154 V C -0.785 175.057 176.094 -0.419 0.000 1.042 154 V CA -0.137 62.022 62.300 -0.235 0.000 0.877 154 V CB 1.268 33.011 31.823 -0.134 0.000 0.996 154 V HN 1.011 nan 8.190 nan 0.000 0.425 155 A N 2.682 125.407 122.820 -0.158 0.000 2.566 155 A HA 0.668 4.988 4.320 0.001 0.000 0.297 155 A C -0.407 177.181 177.584 0.006 0.000 1.059 155 A CA -0.476 51.508 52.037 -0.088 0.000 0.691 155 A CB 1.161 20.175 19.000 0.023 0.000 1.282 155 A HN 0.852 nan 8.150 nan 0.000 0.401 156 D N 1.211 121.610 120.400 -0.001 0.000 2.701 156 D HA -0.209 4.431 4.640 0.001 0.000 0.235 156 D C 1.145 177.454 176.300 0.015 0.000 1.155 156 D CA 2.651 56.660 54.000 0.014 0.000 0.649 156 D CB -1.238 39.582 40.800 0.033 0.000 1.050 156 D HN 2.251 nan 8.370 nan 0.000 0.425 157 G N -0.368 108.433 108.800 0.002 0.000 2.155 157 G HA2 -0.364 3.596 3.960 0.001 0.000 0.257 157 G HA3 -0.364 3.596 3.960 0.001 0.000 0.257 157 G C 0.206 175.117 174.900 0.018 0.000 0.983 157 G CA 0.963 46.066 45.100 0.005 0.000 0.676 157 G HN 0.498 nan 8.290 nan 0.000 0.528 158 K N -0.708 119.711 120.400 0.031 0.000 2.259 158 K HA 0.671 4.991 4.320 0.001 0.000 0.252 158 K C -0.743 175.905 176.600 0.079 0.000 0.936 158 K CA -1.105 55.214 56.287 0.054 0.000 0.810 158 K CB 2.341 34.883 32.500 0.071 0.000 1.143 158 K HN 0.097 nan 8.250 nan 0.000 0.427 159 L N 1.620 122.895 121.223 0.087 0.000 2.264 159 L HA 0.365 4.706 4.340 0.001 0.000 0.289 159 L C -0.833 176.162 176.870 0.209 0.000 1.044 159 L CA 0.400 55.326 54.840 0.143 0.000 0.807 159 L CB 1.424 43.550 42.059 0.110 0.000 1.192 159 L HN 0.515 nan 8.230 nan 0.000 0.425 160 S N 3.408 119.285 115.700 0.294 0.000 2.648 160 S HA 0.745 5.215 4.470 0.001 0.000 0.305 160 S C -1.338 173.442 174.600 0.299 0.000 1.094 160 S CA -0.595 57.771 58.200 0.277 0.000 0.983 160 S CB 1.677 65.024 63.200 0.244 0.000 1.101 160 S HN 0.844 nan 8.310 nan 0.000 0.514 161 C N 1.919 121.347 119.300 0.213 0.000 2.782 161 C HA 0.664 5.124 4.460 0.001 0.000 0.328 161 C C -1.335 173.697 174.990 0.069 0.000 1.145 161 C CA -0.342 58.713 59.018 0.061 0.000 1.358 161 C CB 1.056 28.805 27.740 0.015 0.000 1.841 161 C HN 0.976 nan 8.230 nan 0.000 0.477 162 Q N 3.617 123.396 119.800 -0.034 0.000 2.333 162 Q HA 0.734 5.074 4.340 0.001 0.000 0.267 162 Q C -1.596 174.389 176.000 -0.024 0.000 1.012 162 Q CA -0.637 55.113 55.803 -0.089 0.000 0.824 162 Q CB 1.822 30.509 28.738 -0.085 0.000 1.290 162 Q HN 0.803 nan 8.270 nan 0.000 0.449 163 L N 4.033 125.178 121.223 -0.130 0.000 2.329 163 L HA 0.494 4.835 4.340 0.001 0.000 0.279 163 L C -1.979 174.775 176.870 -0.193 0.000 1.014 163 L CA -0.513 54.258 54.840 -0.115 0.000 0.814 163 L CB 1.513 43.400 42.059 -0.287 0.000 1.257 163 L HN 0.712 nan 8.230 nan 0.000 0.424 164 Y N 3.614 123.850 120.300 -0.107 0.000 2.369 164 Y HA 0.542 5.092 4.550 0.001 0.000 0.337 164 Y C -0.595 175.211 175.900 -0.156 0.000 0.961 164 Y CA -0.324 57.651 58.100 -0.208 0.000 1.186 164 Y CB 1.147 39.522 38.460 -0.142 0.000 1.139 164 Y HN 0.748 nan 8.280 nan 0.000 0.494 165 Q N 5.760 125.148 119.800 -0.686 0.000 2.400 165 Q HA 0.256 4.596 4.340 0.001 0.000 0.255 165 Q C 0.896 176.668 176.000 -0.379 0.000 1.008 165 Q CA -0.497 55.116 55.803 -0.317 0.000 0.841 165 Q CB 0.709 29.261 28.738 -0.309 0.000 1.220 165 Q HN 0.877 nan 8.270 nan 0.000 0.474 166 R N 1.488 121.975 120.500 -0.022 0.000 2.152 166 R HA 0.053 4.393 4.340 0.001 0.000 0.232 166 R C 0.419 176.793 176.300 0.124 0.000 1.117 166 R CA 1.043 57.194 56.100 0.085 0.000 0.981 166 R CB 0.157 30.550 30.300 0.156 0.000 0.870 166 R HN 0.395 nan 8.270 nan 0.000 0.451 170 V N 3.521 123.427 119.914 -0.014 0.000 2.324 170 V HA -0.197 3.923 4.120 0.001 0.000 0.250 170 V C 2.138 178.348 176.094 0.193 0.000 1.060 170 V CA 1.897 64.218 62.300 0.035 0.000 1.042 170 V CB -0.631 31.140 31.823 -0.086 0.000 0.650 170 V HN 0.594 nan 8.190 nan 0.000 0.450 171 F N -0.383 119.643 119.950 0.126 0.000 2.118 171 F HA -0.068 4.459 4.527 0.001 0.000 0.293 171 F C 2.036 177.899 175.800 0.105 0.000 1.102 171 F CA 1.732 59.812 58.000 0.134 0.000 1.247 171 F CB -0.044 38.991 39.000 0.058 0.000 1.017 171 F HN 0.096 nan 8.300 nan 0.000 0.475 172 L N -0.010 121.313 121.223 0.166 0.000 2.102 172 L HA 0.250 4.590 4.340 0.001 0.000 0.202 172 L C 2.237 179.133 176.870 0.043 0.000 1.076 172 L CA 2.186 57.061 54.840 0.059 0.000 0.761 172 L CB -1.269 40.927 42.059 0.229 0.000 0.921 172 L HN 0.183 nan 8.230 nan 0.000 0.444 173 G N -1.020 107.849 108.800 0.114 0.000 2.441 173 G HA2 -0.122 3.838 3.960 0.001 0.000 0.212 173 G HA3 -0.122 3.838 3.960 0.001 0.000 0.212 173 G C 1.477 176.451 174.900 0.123 0.000 1.164 173 G CA 0.550 45.715 45.100 0.109 0.000 0.811 173 G HN 0.311 nan 8.290 nan 0.000 0.535 174 L N 1.866 123.146 121.223 0.096 0.000 2.021 174 L HA -0.006 4.334 4.340 0.001 0.000 0.215 174 L C 0.014 176.838 176.870 -0.078 0.000 1.074 174 L CA 2.076 56.935 54.840 0.031 0.000 0.760 174 L CB -1.051 41.019 42.059 0.018 0.000 0.889 174 L HN 0.095 nan 8.230 nan 0.000 0.433 175 P HA -0.222 nan 4.420 nan 0.000 0.215 175 P C 1.745 178.955 177.300 -0.149 0.000 1.153 175 P CA 1.584 64.486 63.100 -0.330 0.000 0.853 175 P CB -0.219 31.242 31.700 -0.399 0.000 0.788 176 F N 0.305 120.163 119.950 -0.154 0.000 2.113 176 F HA -0.182 4.346 4.527 0.001 0.000 0.297 176 F C 2.266 178.027 175.800 -0.064 0.000 1.103 176 F CA 1.453 59.400 58.000 -0.089 0.000 1.248 176 F CB -0.565 38.417 39.000 -0.031 0.000 0.999 176 F HN -0.134 nan 8.300 nan 0.000 0.475 177 N N 1.041 119.933 118.700 0.319 0.000 2.069 177 N HA -0.236 4.504 4.740 0.001 0.000 0.191 177 N C 2.008 177.608 175.510 0.149 0.000 1.031 177 N CA 2.097 55.321 53.050 0.290 0.000 0.852 177 N CB -0.286 38.411 38.487 0.349 0.000 1.018 177 N HN 0.390 nan 8.380 nan 0.000 0.423 178 I N 1.181 121.744 120.570 -0.013 0.000 2.179 178 I HA -0.230 3.940 4.170 0.001 0.000 0.242 178 I C 2.592 178.447 176.117 -0.436 0.000 1.088 178 I CA 1.191 62.380 61.300 -0.185 0.000 1.357 178 I CB -0.404 37.351 38.000 -0.408 0.000 1.051 178 I HN 0.166 nan 8.210 nan 0.000 0.409 179 A N -0.305 122.271 122.820 -0.406 0.000 1.933 179 A HA -0.224 4.096 4.320 0.001 0.000 0.218 179 A C 2.483 179.888 177.584 -0.298 0.000 1.175 179 A CA 2.113 53.892 52.037 -0.430 0.000 0.628 179 A CB -0.746 18.084 19.000 -0.285 0.000 0.814 179 A HN 0.405 nan 8.150 nan 0.000 0.444 180 S N -1.635 113.888 115.700 -0.295 0.000 2.348 180 S HA -0.188 4.282 4.470 0.001 0.000 0.221 180 S C 1.902 176.273 174.600 -0.383 0.000 1.033 180 S CA 1.680 59.705 58.200 -0.291 0.000 1.010 180 S CB -0.523 62.573 63.200 -0.173 0.000 0.891 180 S HN 0.613 nan 8.310 nan 0.000 0.442 181 Y N 1.450 121.496 120.300 -0.423 0.000 2.314 181 Y HA 0.136 4.687 4.550 0.001 0.000 0.293 181 Y C 2.620 178.143 175.900 -0.628 0.000 1.129 181 Y CA 0.759 58.509 58.100 -0.583 0.000 1.201 181 Y CB -0.551 37.401 38.460 -0.845 0.000 0.999 181 Y HN 0.385 nan 8.280 nan 0.000 0.541 182 A N -0.323 122.144 122.820 -0.588 0.000 1.933 182 A HA -0.178 4.142 4.320 0.001 0.000 0.218 182 A C 2.122 179.734 177.584 0.047 0.000 1.175 182 A CA 1.519 53.333 52.037 -0.372 0.000 0.628 182 A CB -0.967 17.627 19.000 -0.676 0.000 0.814 182 A HN 0.417 nan 8.150 nan 0.000 0.444 183 L N -0.684 120.564 121.223 0.042 0.000 2.017 183 L HA -0.121 4.219 4.340 0.001 0.000 0.208 183 L C 2.240 179.068 176.870 -0.070 0.000 1.073 183 L CA 2.045 56.896 54.840 0.018 0.000 0.745 183 L CB -0.666 41.248 42.059 -0.242 0.000 0.894 183 L HN 0.355 nan 8.230 nan 0.000 0.432 184 L N -1.204 119.935 121.223 -0.140 0.000 2.042 184 L HA -0.155 4.185 4.340 0.001 0.000 0.210 184 L C 2.373 179.259 176.870 0.028 0.000 1.076 184 L CA 1.785 56.568 54.840 -0.095 0.000 0.749 184 L CB -0.716 41.250 42.059 -0.154 0.000 0.893 184 L HN 0.126 nan 8.230 nan 0.000 0.432 185 V N -0.507 119.453 119.914 0.076 0.000 2.343 185 V HA -0.321 3.800 4.120 0.001 0.000 0.247 185 V C 2.571 178.696 176.094 0.051 0.000 1.051 185 V CA 1.947 64.330 62.300 0.139 0.000 1.036 185 V CB -0.977 30.916 31.823 0.116 0.000 0.654 185 V HN 0.569 nan 8.190 nan 0.000 0.451 186 H N -0.713 118.388 119.070 0.052 0.000 2.353 186 H HA -0.126 4.431 4.556 0.001 0.000 0.300 186 H C 2.383 177.728 175.328 0.028 0.000 1.090 186 H CA 2.098 58.182 56.048 0.060 0.000 1.327 186 H CB -0.083 29.726 29.762 0.079 0.000 1.383 186 H HN 0.387 nan 8.280 nan 0.000 0.508 187 M N -0.446 119.192 119.600 0.063 0.000 2.099 187 M HA -0.164 4.316 4.480 0.001 0.000 0.262 187 M C 2.545 178.829 176.300 -0.027 0.000 1.067 187 M CA 1.313 56.555 55.300 -0.097 0.000 1.124 187 M CB -0.095 32.253 32.600 -0.420 0.000 1.353 187 M HN 0.142 nan 8.290 nan 0.000 0.410 188 M N -0.020 119.552 119.600 -0.047 0.000 2.117 188 M HA -0.138 4.342 4.480 0.001 0.000 0.262 188 M C 2.505 178.774 176.300 -0.052 0.000 1.065 188 M CA 1.816 57.060 55.300 -0.093 0.000 1.114 188 M CB -1.135 31.356 32.600 -0.182 0.000 1.361 188 M HN 0.383 nan 8.290 nan 0.000 0.408 189 A N -0.413 122.401 122.820 -0.009 0.000 1.933 189 A HA -0.214 4.107 4.320 0.001 0.000 0.218 189 A C 2.105 179.707 177.584 0.029 0.000 1.175 189 A CA 1.697 53.735 52.037 0.002 0.000 0.628 189 A CB -0.788 18.209 19.000 -0.006 0.000 0.814 189 A HN 0.603 nan 8.150 nan 0.000 0.444 190 Q N -0.786 119.057 119.800 0.072 0.000 2.079 190 Q HA -0.140 4.201 4.340 0.001 0.000 0.200 190 Q C 0.722 176.767 176.000 0.076 0.000 0.974 190 Q CA 0.763 56.626 55.803 0.100 0.000 0.840 190 Q CB -0.056 28.790 28.738 0.181 0.000 0.898 190 Q HN 0.611 nan 8.270 nan 0.000 0.430 194 L N 0.346 121.573 121.223 0.007 0.000 2.319 194 L HA 0.457 4.798 4.340 0.001 0.000 0.267 194 L C 0.628 177.508 176.870 0.016 0.000 1.011 194 L CA -0.876 53.968 54.840 0.008 0.000 0.818 194 L CB 1.911 43.971 42.059 0.001 0.000 1.316 194 L HN -0.228 nan 8.230 nan 0.000 0.432 195 E N 0.913 121.125 120.200 0.019 0.000 2.318 195 E HA 0.297 4.647 4.350 0.001 0.000 0.265 195 E C -0.679 175.925 176.600 0.008 0.000 1.069 195 E CA -0.503 55.910 56.400 0.022 0.000 0.893 195 E CB 1.999 31.718 29.700 0.030 0.000 1.076 195 E HN 0.332 nan 8.360 nan 0.000 0.414 196 V N -0.822 119.077 119.914 -0.025 0.000 2.649 196 V HA 0.650 4.770 4.120 0.001 0.000 0.292 196 V C 0.655 176.756 176.094 0.012 0.000 1.055 196 V CA 0.032 62.290 62.300 -0.069 0.000 1.023 196 V CB 0.987 32.636 31.823 -0.291 0.000 0.992 196 V HN 0.696 nan 8.190 nan 0.000 0.480 197 G N 2.901 111.735 108.800 0.056 0.000 3.441 197 G HA2 0.375 4.335 3.960 0.001 0.000 0.195 197 G HA3 0.375 4.335 3.960 0.001 0.000 0.195 197 G C -0.577 174.391 174.900 0.114 0.000 1.633 197 G CA -0.352 44.805 45.100 0.095 0.000 0.895 197 G HN 0.716 nan 8.290 nan 0.000 0.654 198 D N -0.246 120.235 120.400 0.135 0.000 2.198 198 D HA 0.441 5.081 4.640 0.001 0.000 0.247 198 D C -1.446 174.992 176.300 0.230 0.000 1.010 198 D CA -0.226 53.864 54.000 0.151 0.000 0.880 198 D CB 2.459 43.303 40.800 0.074 0.000 1.209 198 D HN 0.052 nan 8.370 nan 0.000 0.451 199 F N 2.007 122.041 119.950 0.141 0.000 2.388 199 F HA 0.354 4.882 4.527 0.001 0.000 0.358 199 F C -1.090 174.839 175.800 0.215 0.000 1.122 199 F CA -0.905 57.189 58.000 0.158 0.000 1.056 199 F CB 0.893 39.988 39.000 0.158 0.000 1.155 199 F HN -0.035 nan 8.300 nan 0.000 0.461 200 V N 7.018 126.652 119.914 -0.468 0.000 2.370 200 V HA 0.142 4.262 4.120 0.001 0.000 0.279 200 V C -0.978 174.684 176.094 -0.720 0.000 1.029 200 V CA -0.712 61.320 62.300 -0.447 0.000 0.870 200 V CB 1.050 32.721 31.823 -0.254 0.000 0.984 200 V HN 0.840 nan 8.190 nan 0.000 0.451 201 W N 4.602 125.497 121.300 -0.674 0.000 2.349 201 W HA 0.620 5.280 4.660 0.001 0.000 0.309 201 W C -0.100 176.260 176.519 -0.265 0.000 1.083 201 W CA -0.074 56.986 57.345 -0.475 0.000 1.224 201 W CB 1.513 30.880 29.460 -0.155 0.000 1.256 201 W HN 0.526 nan 8.180 nan 0.000 0.461 202 T N 4.972 119.025 114.554 -0.835 0.000 2.812 202 T HA 0.626 4.976 4.350 0.001 0.000 0.282 202 T C -0.093 173.749 174.700 -1.429 0.000 0.990 202 T CA -0.479 61.142 62.100 -0.798 0.000 0.960 202 T CB 1.322 69.905 68.868 -0.476 0.000 0.948 202 T HN 0.570 nan 8.240 nan 0.000 0.438 203 G N 0.929 109.015 108.800 -1.189 0.000 2.453 203 G HA2 0.643 4.604 3.960 0.001 0.000 0.323 203 G HA3 0.643 4.604 3.960 0.001 0.000 0.323 203 G C 0.422 174.923 174.900 -0.665 0.000 1.198 203 G CA -0.538 43.926 45.100 -1.061 0.000 0.959 203 G HN 0.804 nan 8.290 nan 0.000 0.482 204 G N -0.529 107.959 108.800 -0.520 0.000 2.964 204 G HA2 0.187 4.147 3.960 0.001 0.000 0.191 204 G HA3 0.187 4.147 3.960 0.001 0.000 0.191 204 G C -0.116 174.852 174.900 0.115 0.000 1.978 204 G CA 0.020 44.969 45.100 -0.251 0.000 0.861 204 G HN 0.557 nan 8.290 nan 0.000 0.584 205 D N 1.582 122.198 120.400 0.361 0.000 2.359 205 D HA 0.252 4.892 4.640 0.001 0.000 0.250 205 D C -0.504 175.998 176.300 0.337 0.000 1.264 205 D CA 0.243 54.484 54.000 0.401 0.000 0.911 205 D CB 0.050 41.044 40.800 0.325 0.000 1.056 205 D HN -0.025 nan 8.370 nan 0.000 0.499 206 T N 5.612 120.317 114.554 0.252 0.000 2.756 206 T HA 0.304 4.654 4.350 0.001 0.000 0.290 206 T C -0.038 174.714 174.700 0.087 0.000 0.985 206 T CA -0.718 61.458 62.100 0.126 0.000 0.955 206 T CB 0.832 69.787 68.868 0.146 0.000 0.930 206 T HN 0.430 nan 8.240 nan 0.000 0.451 207 H N 1.779 120.859 119.070 0.016 0.000 2.949 207 H HA 0.698 5.254 4.556 0.001 0.000 0.356 207 H C -1.656 173.618 175.328 -0.089 0.000 1.212 207 H CA -1.453 54.550 56.048 -0.075 0.000 1.136 207 H CB 1.305 30.964 29.762 -0.171 0.000 1.869 207 H HN 0.359 nan 8.280 nan 0.000 0.556 208 L N 1.987 123.221 121.223 0.018 0.000 2.381 208 L HA 0.281 4.621 4.340 0.001 0.000 0.274 208 L C -0.991 175.857 176.870 -0.037 0.000 0.988 208 L CA -0.950 53.911 54.840 0.034 0.000 0.824 208 L CB 1.573 43.643 42.059 0.018 0.000 1.263 208 L HN 0.489 nan 8.230 nan 0.000 0.410 209 Y N 1.002 121.370 120.300 0.114 0.000 2.411 209 Y HA -0.069 4.481 4.550 0.001 0.000 0.333 209 Y C 1.777 177.611 175.900 -0.110 0.000 1.186 209 Y CA 0.555 58.620 58.100 -0.059 0.000 1.381 209 Y CB 1.336 39.624 38.460 -0.285 0.000 1.273 209 Y HN 0.737 nan 8.280 nan 0.000 0.546 210 S N 0.761 116.501 115.700 0.066 0.000 2.400 210 S HA -0.240 4.231 4.470 0.001 0.000 0.232 210 S C 1.235 175.832 174.600 -0.004 0.000 1.025 210 S CA 1.465 59.678 58.200 0.022 0.000 0.993 210 S CB -0.422 62.793 63.200 0.025 0.000 0.808 210 S HN 0.846 nan 8.310 nan 0.000 0.478 211 N N 0.697 119.362 118.700 -0.058 0.000 2.370 211 N HA -0.032 4.708 4.740 0.001 0.000 0.198 211 N C 0.229 175.744 175.510 0.008 0.000 1.156 211 N CA 0.254 53.270 53.050 -0.058 0.000 0.839 211 N CB -0.566 37.871 38.487 -0.083 0.000 0.989 211 N HN 0.482 nan 8.380 nan 0.000 0.468 212 H N -0.434 118.598 119.070 -0.063 0.000 2.784 212 H HA 0.314 4.870 4.556 0.001 0.000 0.273 212 H C 1.401 176.556 175.328 -0.288 0.000 1.112 212 H CA -0.407 55.484 56.048 -0.261 0.000 1.162 212 H CB 0.592 30.184 29.762 -0.283 0.000 1.586 212 H HN 0.047 nan 8.280 nan 0.000 0.548 213 M N 0.367 119.946 119.600 -0.034 0.000 2.086 213 M HA -0.115 4.365 4.480 0.001 0.000 0.261 213 M C 1.178 177.464 176.300 -0.022 0.000 1.067 213 M CA 1.305 56.567 55.300 -0.064 0.000 1.116 213 M CB -0.481 32.139 32.600 0.033 0.000 1.348 213 M HN 0.134 nan 8.290 nan 0.000 0.407 214 D N -0.091 120.334 120.400 0.040 0.000 2.144 214 D HA -0.137 4.503 4.640 0.001 0.000 0.200 214 D C 2.132 178.435 176.300 0.004 0.000 0.978 214 D CA 0.985 55.037 54.000 0.086 0.000 0.833 214 D CB -0.236 40.593 40.800 0.048 0.000 0.961 214 D HN 0.327 nan 8.370 nan 0.000 0.470 215 Q N -0.120 119.595 119.800 -0.141 0.000 2.079 215 Q HA -0.049 4.291 4.340 0.001 0.000 0.200 215 Q C 2.208 178.126 176.000 -0.137 0.000 0.974 215 Q CA 1.355 57.022 55.803 -0.227 0.000 0.840 215 Q CB -0.612 27.691 28.738 -0.725 0.000 0.898 215 Q HN 0.198 nan 8.270 nan 0.000 0.430 216 T N -0.428 113.985 114.554 -0.234 0.000 2.708 216 T HA -0.150 4.200 4.350 0.001 0.000 0.266 216 T C 1.335 175.979 174.700 -0.092 0.000 1.037 216 T CA 1.652 63.682 62.100 -0.116 0.000 1.146 216 T CB -0.388 68.344 68.868 -0.227 0.000 0.865 216 T HN 0.439 nan 8.240 nan 0.000 0.435 217 H N 0.277 119.341 119.070 -0.011 0.000 2.387 217 H HA 0.010 4.566 4.556 0.001 0.000 0.299 217 H C 2.145 177.474 175.328 0.001 0.000 1.090 217 H CA 1.109 57.154 56.048 -0.007 0.000 1.332 217 H CB -0.196 29.559 29.762 -0.013 0.000 1.386 217 H HN 0.099 nan 8.280 nan 0.000 0.516 218 L N 0.812 122.107 121.223 0.120 0.000 2.046 218 L HA -0.192 4.149 4.340 0.001 0.000 0.208 218 L C 2.285 179.187 176.870 0.053 0.000 1.077 218 L CA 1.743 56.629 54.840 0.076 0.000 0.747 218 L CB -0.606 41.494 42.059 0.068 0.000 0.896 218 L HN 0.257 nan 8.230 nan 0.000 0.432 219 Q N -0.854 118.996 119.800 0.083 0.000 2.119 219 Q HA -0.154 4.186 4.340 0.001 0.000 0.201 219 Q C 2.204 178.218 176.000 0.023 0.000 0.972 219 Q CA 1.531 57.377 55.803 0.073 0.000 0.847 219 Q CB -0.151 28.701 28.738 0.190 0.000 0.903 219 Q HN 0.618 nan 8.270 nan 0.000 0.433 220 L N 0.475 121.717 121.223 0.032 0.000 2.362 220 L HA -0.097 4.244 4.340 0.001 0.000 0.219 220 L C 2.286 179.160 176.870 0.006 0.000 1.134 220 L CA 1.038 55.887 54.840 0.015 0.000 0.807 220 L CB -0.224 41.846 42.059 0.019 0.000 0.927 220 L HN 0.292 nan 8.230 nan 0.000 0.447 221 S N -0.991 114.712 115.700 0.004 0.000 2.562 221 S HA 0.048 4.519 4.470 0.001 0.000 0.221 221 S C 0.911 175.478 174.600 -0.055 0.000 0.975 221 S CA -0.302 57.893 58.200 -0.008 0.000 0.918 221 S CB -0.026 63.178 63.200 0.007 0.000 0.772 221 S HN 0.298 nan 8.310 nan 0.000 0.531 222 R N 1.239 121.664 120.500 -0.125 0.000 2.428 222 R HA 0.492 4.832 4.340 0.001 0.000 0.294 222 R C -0.781 175.417 176.300 -0.171 0.000 1.000 222 R CA -0.575 55.349 56.100 -0.293 0.000 0.960 222 R CB 0.786 30.674 30.300 -0.688 0.000 1.076 222 R HN 0.179 nan 8.270 nan 0.000 0.475 223 E N 4.337 124.499 120.200 -0.063 0.000 2.229 223 E HA 0.158 4.508 4.350 0.001 0.000 0.283 223 E C -2.126 174.557 176.600 0.138 0.000 1.030 223 E CA -2.054 54.381 56.400 0.058 0.000 0.836 223 E CB 0.752 30.507 29.700 0.093 0.000 1.068 223 E HN 0.225 nan 8.360 nan 0.000 0.401 224 P HA 0.076 nan 4.420 nan 0.000 0.269 224 P C -0.742 176.627 177.300 0.114 0.000 1.215 224 P CA 0.059 63.232 63.100 0.121 0.000 0.780 224 P CB 0.821 32.579 31.700 0.097 0.000 0.898 225 R N 1.878 122.435 120.500 0.096 0.000 2.828 225 R HA 0.498 4.839 4.340 0.001 0.000 0.264 225 R C -2.172 174.154 176.300 0.043 0.000 1.022 225 R CA -2.134 53.991 56.100 0.042 0.000 1.021 225 R CB -0.118 30.164 30.300 -0.030 0.000 1.163 225 R HN 0.326 nan 8.270 nan 0.000 0.494 226 P HA -0.092 nan 4.420 nan 0.000 0.258 226 P C -0.561 176.781 177.300 0.069 0.000 1.172 226 P CA 0.520 63.648 63.100 0.046 0.000 0.762 226 P CB 0.293 32.011 31.700 0.030 0.000 0.764 227 L N 6.195 127.473 121.223 0.092 0.000 2.483 227 L HA 0.142 4.482 4.340 0.001 0.000 0.276 227 L C -1.188 175.763 176.870 0.136 0.000 1.213 227 L CA -1.444 53.471 54.840 0.126 0.000 0.843 227 L CB -0.162 41.968 42.059 0.118 0.000 1.107 227 L HN 0.329 nan 8.230 nan 0.000 0.487 228 P HA 0.133 nan 4.420 nan 0.000 0.289 228 P C -1.388 175.983 177.300 0.119 0.000 1.299 228 P CA -0.589 62.601 63.100 0.150 0.000 0.766 228 P CB 0.898 32.707 31.700 0.181 0.000 1.226 229 K N 0.367 120.800 120.400 0.054 0.000 2.376 229 K HA 0.390 4.710 4.320 0.001 0.000 0.257 229 K C -0.938 175.608 176.600 -0.090 0.000 0.939 229 K CA -0.935 55.366 56.287 0.024 0.000 0.809 229 K CB 0.987 33.502 32.500 0.025 0.000 1.121 229 K HN 0.270 nan 8.250 nan 0.000 0.425 230 L N 5.743 126.861 121.223 -0.175 0.000 2.331 230 L HA 0.354 4.694 4.340 0.001 0.000 0.278 230 L C -0.992 175.748 176.870 -0.216 0.000 1.106 230 L CA -0.012 54.597 54.840 -0.385 0.000 0.824 230 L CB 0.589 42.214 42.059 -0.723 0.000 1.142 230 L HN 0.533 nan 8.230 nan 0.000 0.443 231 I N 6.994 127.458 120.570 -0.177 0.000 2.406 231 I HA 0.322 4.492 4.170 0.001 0.000 0.290 231 I C -0.260 175.809 176.117 -0.080 0.000 0.999 231 I CA -0.360 60.881 61.300 -0.098 0.000 1.124 231 I CB 1.514 39.464 38.000 -0.085 0.000 1.289 231 I HN 0.542 nan 8.210 nan 0.000 0.441 232 I N 6.701 127.242 120.570 -0.049 0.000 2.337 232 I HA 0.224 4.394 4.170 0.001 0.000 0.285 232 I C 1.379 177.434 176.117 -0.102 0.000 1.041 232 I CA -0.581 60.673 61.300 -0.077 0.000 1.199 232 I CB 0.962 38.982 38.000 0.034 0.000 1.370 232 I HN 0.455 nan 8.210 nan 0.000 0.470 233 K N 4.907 125.213 120.400 -0.156 0.000 2.360 233 K HA -0.013 4.307 4.320 0.001 0.000 0.201 233 K C 0.841 177.367 176.600 -0.123 0.000 1.046 233 K CA 0.755 56.966 56.287 -0.126 0.000 0.945 233 K CB 0.129 32.548 32.500 -0.135 0.000 0.750 233 K HN 0.538 nan 8.250 nan 0.000 0.464 234 R N 0.276 120.682 120.500 -0.157 0.000 2.799 234 R HA 0.210 4.551 4.340 0.001 0.000 0.270 234 R C -1.225 174.980 176.300 -0.157 0.000 1.010 234 R CA -0.684 55.323 56.100 -0.155 0.000 0.916 234 R CB 1.467 31.652 30.300 -0.191 0.000 1.228 234 R HN -0.302 nan 8.270 nan 0.000 0.469 235 K N 3.149 123.458 120.400 -0.152 0.000 2.540 235 K HA 0.356 4.677 4.320 0.001 0.000 0.218 235 K C -2.537 173.934 176.600 -0.216 0.000 1.017 235 K CA -1.877 54.324 56.287 -0.143 0.000 1.029 235 K CB 1.357 33.816 32.500 -0.069 0.000 1.348 235 K HN 0.447 nan 8.250 nan 0.000 0.508 236 P HA 0.061 nan 4.420 nan 0.000 0.269 236 P C 0.828 177.992 177.300 -0.226 0.000 1.217 236 P CA 0.266 63.123 63.100 -0.404 0.000 0.783 236 P CB 0.710 31.925 31.700 -0.809 0.000 0.898 237 E N -0.137 119.977 120.200 -0.144 0.000 2.274 237 E HA 0.036 4.386 4.350 0.001 0.000 0.194 237 E C 0.900 177.474 176.600 -0.043 0.000 0.996 237 E CA 1.343 57.701 56.400 -0.070 0.000 0.840 237 E CB -0.313 29.365 29.700 -0.037 0.000 0.772 237 E HN 0.618 nan 8.360 nan 0.000 0.491 238 S N -2.596 113.074 115.700 -0.051 0.000 2.643 238 S HA 0.448 4.918 4.470 0.001 0.000 0.270 238 S C 0.455 175.052 174.600 -0.005 0.000 1.166 238 S CA -0.032 58.156 58.200 -0.020 0.000 0.815 238 S CB 0.688 63.918 63.200 0.049 0.000 1.139 238 S HN 0.390 nan 8.310 nan 0.000 0.472 239 I N 0.292 120.785 120.570 -0.128 0.000 2.700 239 I HA 0.180 4.350 4.170 0.001 0.000 0.261 239 I C 0.595 176.653 176.117 -0.098 0.000 1.219 239 I CA 1.029 62.259 61.300 -0.117 0.000 1.463 239 I CB -0.656 37.067 38.000 -0.461 0.000 1.092 239 I HN 0.631 nan 8.210 nan 0.000 0.452 240 F N -0.317 119.758 119.950 0.208 0.000 2.727 240 F HA 0.205 4.733 4.527 0.001 0.000 0.302 240 F C 1.304 177.190 175.800 0.143 0.000 1.097 240 F CA -0.102 58.001 58.000 0.171 0.000 1.330 240 F CB -0.333 38.732 39.000 0.108 0.000 1.084 240 F HN 0.069 nan 8.300 nan 0.000 0.578 241 D N -1.221 119.315 120.400 0.226 0.000 2.462 241 D HA 0.036 4.677 4.640 0.001 0.000 0.221 241 D C -0.077 176.216 176.300 -0.012 0.000 1.173 241 D CA 0.081 54.132 54.000 0.085 0.000 0.831 241 D CB 0.025 40.819 40.800 -0.009 0.000 1.001 241 D HN 0.130 nan 8.370 nan 0.000 0.499 242 Y N 1.179 121.530 120.300 0.085 0.000 2.314 242 Y HA 0.270 4.820 4.550 0.001 0.000 0.334 242 Y C 1.213 177.164 175.900 0.087 0.000 1.266 242 Y CA 0.103 58.237 58.100 0.057 0.000 1.391 242 Y CB 0.819 39.379 38.460 0.167 0.000 1.306 242 Y HN -0.372 nan 8.280 nan 0.000 0.558 243 R N 1.143 121.732 120.500 0.148 0.000 2.807 243 R HA 0.240 4.580 4.340 0.001 0.000 0.276 243 R C 0.283 176.695 176.300 0.187 0.000 0.979 243 R CA -0.813 55.388 56.100 0.168 0.000 0.928 243 R CB 1.019 31.363 30.300 0.074 0.000 1.191 243 R HN 0.673 nan 8.270 nan 0.000 0.471 244 F N 2.893 122.926 119.950 0.139 0.000 2.091 244 F HA -0.249 4.279 4.527 0.001 0.000 0.299 244 F C 2.214 178.046 175.800 0.055 0.000 1.103 244 F CA 2.213 60.265 58.000 0.088 0.000 1.228 244 F CB 0.190 39.176 39.000 -0.024 0.000 0.984 244 F HN 0.640 nan 8.300 nan 0.000 0.477 245 E N -0.488 119.748 120.200 0.060 0.000 2.463 245 E HA -0.205 4.146 4.350 0.001 0.000 0.201 245 E C 1.062 177.529 176.600 -0.223 0.000 1.045 245 E CA 1.242 57.601 56.400 -0.068 0.000 0.872 245 E CB -0.808 28.916 29.700 0.041 0.000 0.797 245 E HN 0.474 nan 8.360 nan 0.000 0.538 246 D N 0.217 120.394 120.400 -0.372 0.000 2.312 246 D HA 0.015 4.655 4.640 0.001 0.000 0.211 246 D C -0.204 175.662 176.300 -0.723 0.000 0.964 246 D CA 0.526 54.180 54.000 -0.576 0.000 0.877 246 D CB -0.105 40.243 40.800 -0.754 0.000 0.924 246 D HN 0.166 nan 8.370 nan 0.000 0.515 247 F N 0.435 120.232 119.950 -0.256 0.000 2.450 247 F HA 0.510 5.038 4.527 0.001 0.000 0.332 247 F C 0.533 176.125 175.800 -0.346 0.000 1.093 247 F CA -0.978 56.830 58.000 -0.319 0.000 1.003 247 F CB 1.629 40.384 39.000 -0.408 0.000 1.151 247 F HN -0.402 nan 8.300 nan 0.000 0.474 248 E N 1.904 122.029 120.200 -0.125 0.000 2.366 248 E HA 0.585 4.936 4.350 0.001 0.000 0.278 248 E C -1.820 174.660 176.600 -0.200 0.000 0.923 248 E CA -0.507 55.797 56.400 -0.159 0.000 0.761 248 E CB 1.625 31.253 29.700 -0.119 0.000 1.231 248 E HN 0.362 nan 8.360 nan 0.000 0.443 249 I N 2.982 123.436 120.570 -0.193 0.000 2.406 249 I HA 0.377 4.547 4.170 0.001 0.000 0.290 249 I C -0.179 175.887 176.117 -0.084 0.000 0.999 249 I CA -0.529 60.651 61.300 -0.200 0.000 1.124 249 I CB 1.460 39.301 38.000 -0.265 0.000 1.289 249 I HN 0.569 nan 8.210 nan 0.000 0.441 250 E N 3.211 123.380 120.200 -0.052 0.000 2.227 250 E HA 0.530 4.880 4.350 0.001 0.000 0.268 250 E C 0.386 177.010 176.600 0.040 0.000 0.907 250 E CA -0.680 55.718 56.400 -0.003 0.000 0.786 250 E CB 1.999 31.692 29.700 -0.012 0.000 1.191 250 E HN 0.835 nan 8.360 nan 0.000 0.411 251 G N 2.101 110.931 108.800 0.049 0.000 2.221 251 G HA2 -0.318 3.642 3.960 0.001 0.000 0.265 251 G HA3 -0.318 3.642 3.960 0.001 0.000 0.265 251 G C -0.546 174.413 174.900 0.099 0.000 1.041 251 G CA 0.374 45.507 45.100 0.054 0.000 0.807 251 G HN 0.495 nan 8.290 nan 0.000 0.502 252 Y N 1.328 121.613 120.300 -0.025 0.000 2.504 252 Y HA 0.527 5.078 4.550 0.001 0.000 0.351 252 Y C -0.073 175.806 175.900 -0.035 0.000 0.988 252 Y CA -1.624 56.460 58.100 -0.027 0.000 1.239 252 Y CB 0.953 39.391 38.460 -0.038 0.000 1.128 252 Y HN 0.185 nan 8.280 nan 0.000 0.525 253 D N 4.195 124.354 120.400 -0.402 0.000 2.453 253 D HA 0.346 4.986 4.640 0.001 0.000 0.238 253 D C -1.086 174.866 176.300 -0.579 0.000 1.088 253 D CA -0.280 53.469 54.000 -0.419 0.000 0.854 253 D CB 0.809 41.476 40.800 -0.221 0.000 1.076 253 D HN 0.463 nan 8.370 nan 0.000 0.533 254 S N 2.665 117.956 115.700 -0.683 0.000 2.648 254 S HA 0.521 4.991 4.470 0.001 0.000 0.305 254 S C 0.048 174.462 174.600 -0.311 0.000 1.094 254 S CA -0.914 56.984 58.200 -0.503 0.000 0.983 254 S CB 1.276 64.131 63.200 -0.575 0.000 1.101 254 S HN 0.463 nan 8.310 nan 0.000 0.514 255 H N 0.688 119.679 119.070 -0.132 0.000 2.534 255 H HA 0.364 4.921 4.556 0.001 0.000 0.364 255 H C -2.342 172.957 175.328 -0.048 0.000 1.328 255 H CA -1.062 54.948 56.048 -0.065 0.000 1.415 255 H CB 0.062 29.809 29.762 -0.026 0.000 1.573 255 H HN 0.397 nan 8.280 nan 0.000 0.601 256 P HA -0.015 nan 4.420 nan 0.000 0.268 256 P C 0.174 177.517 177.300 0.072 0.000 1.208 256 P CA 0.032 63.173 63.100 0.069 0.000 0.777 256 P CB 0.332 32.074 31.700 0.071 0.000 0.875 257 G N 1.747 110.582 108.800 0.058 0.000 2.594 257 G HA2 0.410 4.370 3.960 0.001 0.000 0.243 257 G HA3 0.410 4.370 3.960 0.001 0.000 0.243 257 G C -0.634 174.316 174.900 0.084 0.000 1.229 257 G CA -0.374 44.761 45.100 0.058 0.000 0.843 257 G HN 0.417 nan 8.290 nan 0.000 0.578 258 I N 0.891 121.522 120.570 0.102 0.000 2.447 258 I HA 0.235 4.406 4.170 0.001 0.000 0.287 258 I C 0.092 176.320 176.117 0.185 0.000 1.023 258 I CA -0.735 60.664 61.300 0.165 0.000 1.083 258 I CB 2.153 40.324 38.000 0.284 0.000 1.245 258 I HN 0.354 nan 8.210 nan 0.000 0.434 259 K N 4.298 124.786 120.400 0.148 0.000 2.295 259 K HA 0.541 4.862 4.320 0.001 0.000 0.270 259 K C -0.030 176.678 176.600 0.180 0.000 1.011 259 K CA -0.324 56.044 56.287 0.135 0.000 0.953 259 K CB 1.008 33.564 32.500 0.093 0.000 0.956 259 K HN 0.693 nan 8.250 nan 0.000 0.477 260 A N 4.639 127.561 122.820 0.170 0.000 2.508 260 A HA 0.307 4.628 4.320 0.001 0.000 0.336 260 A C -2.249 175.440 177.584 0.174 0.000 1.360 260 A CA -1.491 50.630 52.037 0.140 0.000 0.841 260 A CB 0.073 19.178 19.000 0.176 0.000 1.136 260 A HN 0.459 nan 8.150 nan 0.000 0.489 261 P HA 0.397 nan 4.420 nan 0.000 0.275 261 P C -0.266 177.146 177.300 0.186 0.000 1.227 261 P CA 0.018 63.215 63.100 0.160 0.000 0.781 261 P CB 1.491 33.255 31.700 0.107 0.000 0.906 262 V N -0.537 119.416 119.914 0.065 0.000 2.769 262 V HA 0.875 4.995 4.120 0.001 0.000 0.312 262 V C -0.146 175.907 176.094 -0.068 0.000 1.061 262 V CA -1.315 60.966 62.300 -0.032 0.000 0.931 262 V CB 1.419 33.218 31.823 -0.040 0.000 1.010 262 V HN 0.732 nan 8.190 nan 0.000 0.433 263 A N 4.218 126.967 122.820 -0.118 0.000 2.271 263 A HA 0.914 5.235 4.320 0.001 0.000 0.288 263 A C 0.003 177.536 177.584 -0.086 0.000 1.094 263 A CA -0.386 51.598 52.037 -0.088 0.000 0.828 263 A CB 0.485 19.432 19.000 -0.089 0.000 1.091 263 A HN 1.575 nan 8.150 nan 0.000 0.493 264 I N 0.000 120.530 120.570 -0.066 0.000 2.984 264 I HA 0.000 4.170 4.170 0.001 0.000 0.288 264 I CA 0.000 61.258 61.300 -0.069 0.000 1.566 264 I CB 0.000 37.959 38.000 -0.068 0.000 1.214 264 I HN 0.000 nan 8.210 nan 0.000 0.494