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 1vcf_1_B DATA FIRST_RESID 23 DATA SEQUENCE KTTTGLEGFR LRYQALAGLA LSEVDLTTPF LGKTLKAPFL IGAXTGGEEN DATA SEQUENCE GERINLALAE AAEALGVGXX LGSGRILLER PEALRSFRVR KVAPKALLIA DATA SEQUENCE NLGLAQLRRY GRDDLLRLVE XLEADALAFH VNPLQEAVQR GDTDFRGLVE DATA SEQUENCE RLAELLPLPF PVXVKEVGHG LSREAALALR DLPLAAVDVA GAGGTSWARV DATA SEQUENCE XXXXXXXXXX XXELCEIGIP TARAILEVRE VLPHLPLVAS GGVYTGTDGA DATA SEQUENCE KALALGADLL AVARPLLRPA LEGAERVAAW IGDYLEELRT ALFAIGARNP DATA SEQUENCE KEARGRVERV 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 23 K HA 0.000 nan 4.320 nan 0.000 0.191 23 K C 0.000 176.617 176.600 0.029 0.000 0.988 23 K CA 0.000 56.305 56.287 0.030 0.000 0.838 23 K CB 0.000 32.517 32.500 0.029 0.000 1.064 24 T N 1.484 116.056 114.554 0.031 0.000 2.771 24 T HA 0.430 4.780 4.350 -0.000 0.000 0.281 24 T C -0.150 174.564 174.700 0.023 0.000 0.982 24 T CA -0.110 62.007 62.100 0.028 0.000 0.978 24 T CB 1.140 70.028 68.868 0.033 0.000 0.930 24 T HN 0.296 nan 8.240 nan 0.000 0.447 25 T N 1.312 115.879 114.554 0.022 0.000 2.897 25 T HA 0.343 4.693 4.350 -0.000 0.000 0.278 25 T C 1.842 176.549 174.700 0.012 0.000 0.981 25 T CA -0.046 62.065 62.100 0.018 0.000 0.973 25 T CB 0.821 69.704 68.868 0.024 0.000 1.092 25 T HN 0.659 nan 8.240 nan 0.000 0.543 26 T N -2.635 111.918 114.554 -0.001 0.000 2.867 26 T HA 0.223 4.573 4.350 -0.000 0.000 0.268 26 T C 1.897 176.620 174.700 0.039 0.000 1.057 26 T CA 1.192 63.288 62.100 -0.007 0.000 1.136 26 T CB -0.997 67.845 68.868 -0.042 0.000 0.874 26 T HN 1.824 nan 8.240 nan 0.000 0.466 27 G N 0.958 109.799 108.800 0.068 0.000 2.213 27 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.226 27 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.226 27 G C 0.800 175.841 174.900 0.235 0.000 0.992 27 G CA 0.192 45.369 45.100 0.129 0.000 0.632 27 G HN 0.536 nan 8.290 nan 0.000 0.511 28 L N 1.628 122.956 121.223 0.174 0.000 2.450 28 L HA 0.016 4.356 4.340 -0.000 0.000 0.224 28 L C 2.760 179.761 176.870 0.218 0.000 1.149 28 L CA 1.610 56.580 54.840 0.217 0.000 0.816 28 L CB -0.254 41.846 42.059 0.067 0.000 0.932 28 L HN 0.577 nan 8.230 nan 0.000 0.449 29 E N 0.490 120.768 120.200 0.130 0.000 2.427 29 E HA -0.091 4.259 4.350 -0.000 0.000 0.196 29 E C 1.634 178.257 176.600 0.039 0.000 1.028 29 E CA 1.047 57.492 56.400 0.074 0.000 0.864 29 E CB -0.110 29.613 29.700 0.040 0.000 0.813 29 E HN 0.338 nan 8.360 nan 0.000 0.514 30 G N 0.218 109.030 108.800 0.020 0.000 3.314 30 G HA2 0.253 4.213 3.960 -0.000 0.000 0.238 30 G HA3 0.253 4.213 3.960 -0.000 0.000 0.238 30 G C -0.394 174.213 174.900 -0.488 0.000 1.184 30 G CA -0.347 44.627 45.100 -0.211 0.000 0.806 30 G HN 0.061 nan 8.290 nan 0.000 0.536 31 F N -0.963 118.986 119.950 -0.002 0.000 2.576 31 F HA 0.606 5.133 4.527 -0.000 0.000 0.313 31 F C 0.198 175.997 175.800 -0.001 0.000 1.078 31 F CA -1.218 56.782 58.000 -0.001 0.000 0.921 31 F CB 2.211 41.210 39.000 -0.001 0.000 1.232 31 F HN -0.253 nan 8.300 nan 0.000 0.459 32 R N 2.952 123.565 120.500 0.189 0.000 2.480 32 R HA 0.545 4.885 4.340 -0.000 0.000 0.306 32 R C -1.359 175.006 176.300 0.109 0.000 0.958 32 R CA -0.708 55.458 56.100 0.109 0.000 0.861 32 R CB 1.375 31.711 30.300 0.060 0.000 1.171 32 R HN 0.742 nan 8.270 nan 0.000 0.445 33 L N 4.363 125.635 121.223 0.082 0.000 2.453 33 L HA 0.210 4.550 4.340 -0.000 0.000 0.272 33 L C 0.874 177.790 176.870 0.078 0.000 1.182 33 L CA 0.121 55.002 54.840 0.069 0.000 0.858 33 L CB 0.475 42.565 42.059 0.052 0.000 1.120 33 L HN 0.402 nan 8.230 nan 0.000 0.474 34 R N 3.501 124.041 120.500 0.067 0.000 2.612 34 R HA 0.060 4.400 4.340 -0.000 0.000 0.273 34 R C -0.696 175.648 176.300 0.072 0.000 1.376 34 R CA -0.512 55.624 56.100 0.060 0.000 1.171 34 R CB -0.190 30.126 30.300 0.027 0.000 1.151 34 R HN 0.356 nan 8.270 nan 0.000 0.560 35 Y N 2.730 123.012 120.300 -0.030 0.000 2.717 35 Y HA -0.132 4.418 4.550 -0.000 0.000 0.330 35 Y C -0.034 175.828 175.900 -0.064 0.000 1.217 35 Y CA 0.380 58.450 58.100 -0.051 0.000 1.506 35 Y CB 0.613 39.047 38.460 -0.042 0.000 1.268 35 Y HN 0.305 nan 8.280 nan 0.000 0.561 36 Q N 6.538 125.954 119.800 -0.641 0.000 2.644 36 Q HA 0.384 4.724 4.340 -0.000 0.000 0.245 36 Q C 0.964 176.466 176.000 -0.830 0.000 1.064 36 Q CA 0.220 55.648 55.803 -0.623 0.000 0.860 36 Q CB 1.101 29.646 28.738 -0.321 0.000 1.145 36 Q HN 0.947 nan 8.270 nan 0.000 0.515 37 A N 2.178 124.358 122.820 -1.068 0.000 1.927 37 A HA -0.149 4.171 4.320 -0.000 0.000 0.220 37 A C 1.187 178.588 177.584 -0.303 0.000 1.185 37 A CA 1.328 52.992 52.037 -0.621 0.000 0.639 37 A CB 0.062 18.859 19.000 -0.338 0.000 0.820 37 A HN 0.475 nan 8.150 nan 0.000 0.451 38 L N -0.624 120.449 121.223 -0.251 0.000 2.848 38 L HA 0.295 4.635 4.340 -0.000 0.000 0.240 38 L C 2.171 178.954 176.870 -0.144 0.000 1.232 38 L CA 0.734 55.483 54.840 -0.152 0.000 1.031 38 L CB -1.251 40.745 42.059 -0.105 0.000 1.338 38 L HN 0.415 nan 8.230 nan 0.000 0.509 39 A N -0.035 122.667 122.820 -0.198 0.000 2.070 39 A HA 0.101 4.421 4.320 -0.000 0.000 0.220 39 A C 1.759 179.286 177.584 -0.095 0.000 1.159 39 A CA 1.009 52.951 52.037 -0.158 0.000 0.656 39 A CB -0.456 18.416 19.000 -0.213 0.000 0.800 39 A HN 0.604 nan 8.150 nan 0.000 0.453 40 G N -1.999 106.756 108.800 -0.076 0.000 2.246 40 G HA2 -0.154 3.806 3.960 -0.000 0.000 0.273 40 G HA3 -0.154 3.806 3.960 -0.000 0.000 0.273 40 G C -0.209 174.714 174.900 0.039 0.000 1.055 40 G CA 0.492 45.585 45.100 -0.012 0.000 0.851 40 G HN 0.387 nan 8.290 nan 0.000 0.500 41 L N -0.280 120.992 121.223 0.082 0.000 2.331 41 L HA 0.939 5.279 4.340 -0.000 0.000 0.268 41 L C 0.621 177.743 176.870 0.419 0.000 1.015 41 L CA -0.292 54.682 54.840 0.225 0.000 0.807 41 L CB 1.732 43.955 42.059 0.273 0.000 1.293 41 L HN 0.585 nan 8.230 nan 0.000 0.451 42 A N 0.647 123.643 122.820 0.292 0.000 2.318 42 A HA 0.403 4.723 4.320 -0.000 0.000 0.317 42 A C 0.767 178.273 177.584 -0.131 0.000 1.159 42 A CA -0.446 51.651 52.037 0.100 0.000 0.799 42 A CB 0.751 19.767 19.000 0.027 0.000 1.194 42 A HN 0.786 nan 8.150 nan 0.000 0.479 43 L N 2.918 123.705 121.223 -0.727 0.000 2.089 43 L HA -0.186 4.153 4.340 -0.000 0.000 0.213 43 L C 2.315 178.988 176.870 -0.327 0.000 1.079 43 L CA 3.176 57.452 54.840 -0.940 0.000 0.758 43 L CB -0.773 40.721 42.059 -0.941 0.000 0.891 43 L HN 0.933 nan 8.230 nan 0.000 0.433 44 S N -1.719 113.858 115.700 -0.205 0.000 2.507 44 S HA -0.208 4.262 4.470 -0.000 0.000 0.235 44 S C 1.703 176.276 174.600 -0.046 0.000 0.988 44 S CA 1.077 59.216 58.200 -0.102 0.000 0.944 44 S CB -0.327 62.828 63.200 -0.075 0.000 0.762 44 S HN 0.623 nan 8.310 nan 0.000 0.526 45 E N 0.600 120.787 120.200 -0.023 0.000 2.285 45 E HA 0.059 4.409 4.350 -0.000 0.000 0.194 45 E C 0.458 177.079 176.600 0.036 0.000 0.997 45 E CA 0.140 56.553 56.400 0.022 0.000 0.845 45 E CB 0.217 29.951 29.700 0.058 0.000 0.782 45 E HN 0.421 nan 8.360 nan 0.000 0.491 46 V N 2.003 121.941 119.914 0.040 0.000 2.446 46 V HA 0.025 4.145 4.120 -0.000 0.000 0.276 46 V C -0.737 175.376 176.094 0.032 0.000 1.030 46 V CA -0.003 62.331 62.300 0.055 0.000 1.033 46 V CB 1.045 32.918 31.823 0.083 0.000 0.993 46 V HN 0.106 nan 8.190 nan 0.000 0.477 47 D N 5.303 125.725 120.400 0.036 0.000 2.349 47 D HA 0.296 4.936 4.640 -0.000 0.000 0.232 47 D C 0.634 176.957 176.300 0.037 0.000 1.071 47 D CA -0.277 53.741 54.000 0.030 0.000 0.832 47 D CB 1.753 42.570 40.800 0.029 0.000 1.086 47 D HN 0.573 nan 8.370 nan 0.000 0.504 48 L N 2.177 123.422 121.223 0.037 0.000 2.567 48 L HA 0.090 4.430 4.340 -0.000 0.000 0.225 48 L C 0.927 177.826 176.870 0.048 0.000 1.119 48 L CA 0.142 55.010 54.840 0.047 0.000 0.871 48 L CB -0.118 41.971 42.059 0.051 0.000 1.036 48 L HN 0.287 nan 8.230 nan 0.000 0.459 49 T N 1.828 116.407 114.554 0.042 0.000 2.849 49 T HA 0.109 4.459 4.350 -0.000 0.000 0.289 49 T C 0.495 175.225 174.700 0.051 0.000 1.010 49 T CA 0.563 62.690 62.100 0.045 0.000 1.161 49 T CB 0.011 68.902 68.868 0.039 0.000 0.989 49 T HN 0.372 nan 8.240 nan 0.000 0.523 50 T N 2.180 116.771 114.554 0.062 0.000 3.335 50 T HA 0.451 4.801 4.350 -0.000 0.000 0.321 50 T C -3.189 171.573 174.700 0.105 0.000 0.960 50 T CA -1.765 60.377 62.100 0.070 0.000 1.034 50 T CB 1.901 70.799 68.868 0.050 0.000 1.040 50 T HN 0.230 nan 8.240 nan 0.000 0.454 51 P HA 0.498 nan 4.420 nan 0.000 0.271 51 P C -1.149 176.296 177.300 0.241 0.000 1.216 51 P CA -0.288 62.894 63.100 0.137 0.000 0.776 51 P CB 0.545 32.300 31.700 0.093 0.000 0.881 52 F N 3.886 123.854 119.950 0.029 0.000 2.615 52 F HA 0.245 4.772 4.527 -0.000 0.000 0.312 52 F C -0.396 175.420 175.800 0.027 0.000 1.119 52 F CA -1.123 56.894 58.000 0.029 0.000 0.979 52 F CB 0.959 39.976 39.000 0.028 0.000 1.266 52 F HN 0.041 nan 8.300 nan 0.000 0.444 53 L N 5.326 126.178 121.223 -0.618 0.000 3.829 53 L HA -0.129 4.211 4.340 -0.000 0.000 0.440 53 L C 1.200 177.960 176.870 -0.183 0.000 1.192 53 L CA 1.838 56.387 54.840 -0.485 0.000 0.848 53 L CB -1.773 39.885 42.059 -0.668 0.000 1.744 53 L HN 1.341 nan 8.230 nan 0.000 0.920 54 G N -3.170 105.577 108.800 -0.088 0.000 2.317 54 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.227 54 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.227 54 G C 0.593 175.493 174.900 0.001 0.000 1.042 54 G CA 0.346 45.427 45.100 -0.031 0.000 0.623 54 G HN 0.419 nan 8.290 nan 0.000 0.509 55 K N 1.014 121.423 120.400 0.014 0.000 2.185 55 K HA 0.690 5.010 4.320 -0.000 0.000 0.240 55 K C -0.765 175.877 176.600 0.069 0.000 0.983 55 K CA -0.178 56.132 56.287 0.038 0.000 0.873 55 K CB 1.296 33.818 32.500 0.037 0.000 1.118 55 K HN 0.065 nan 8.250 nan 0.000 0.441 56 T N 3.094 117.686 114.554 0.064 0.000 2.743 56 T HA 0.389 4.739 4.350 -0.000 0.000 0.292 56 T C 0.095 174.842 174.700 0.078 0.000 0.972 56 T CA -0.500 61.645 62.100 0.074 0.000 0.967 56 T CB 0.212 69.112 68.868 0.054 0.000 0.926 56 T HN 0.297 nan 8.240 nan 0.000 0.459 57 L N 3.211 124.494 121.223 0.099 0.000 2.399 57 L HA 0.422 4.762 4.340 -0.000 0.000 0.266 57 L C 1.592 178.504 176.870 0.071 0.000 1.114 57 L CA -0.655 54.241 54.840 0.092 0.000 0.804 57 L CB 0.857 42.984 42.059 0.114 0.000 1.146 57 L HN 0.576 nan 8.230 nan 0.000 0.451 58 K N 1.145 121.582 120.400 0.061 0.000 2.365 58 K HA 0.227 4.547 4.320 -0.000 0.000 0.197 58 K C 0.166 176.796 176.600 0.051 0.000 1.042 58 K CA 0.342 56.656 56.287 0.046 0.000 0.987 58 K CB 0.358 32.877 32.500 0.032 0.000 0.779 58 K HN 0.706 nan 8.250 nan 0.000 0.484 59 A N 1.258 124.120 122.820 0.070 0.000 2.606 59 A HA 0.370 4.690 4.320 -0.000 0.000 0.293 59 A C -2.749 174.901 177.584 0.109 0.000 1.082 59 A CA -1.243 50.847 52.037 0.089 0.000 0.685 59 A CB 1.263 20.316 19.000 0.088 0.000 1.284 59 A HN -0.156 nan 8.150 nan 0.000 0.408 60 P HA 0.334 nan 4.420 nan 0.000 0.214 60 P C -1.100 176.249 177.300 0.082 0.000 1.826 60 P CA 0.398 63.520 63.100 0.037 0.000 0.977 60 P CB -0.722 30.990 31.700 0.019 0.000 1.930 61 F N 1.705 121.614 119.950 -0.068 0.000 2.565 61 F HA 0.558 5.085 4.527 -0.000 0.000 0.313 61 F C -1.436 174.314 175.800 -0.083 0.000 1.091 61 F CA -0.983 56.970 58.000 -0.078 0.000 0.915 61 F CB 1.766 40.733 39.000 -0.056 0.000 1.208 61 F HN -0.151 nan 8.300 nan 0.000 0.453 62 L N 6.147 127.033 121.223 -0.562 0.000 2.388 62 L HA 0.529 4.869 4.340 -0.000 0.000 0.264 62 L C -0.956 175.660 176.870 -0.425 0.000 0.998 62 L CA -0.994 53.678 54.840 -0.279 0.000 0.817 62 L CB 2.459 44.391 42.059 -0.212 0.000 1.338 62 L HN 0.517 nan 8.230 nan 0.000 0.414 63 I N 1.799 122.307 120.570 -0.103 0.000 2.337 63 I HA 0.210 4.379 4.170 -0.000 0.000 0.291 63 I C 1.064 177.100 176.117 -0.135 0.000 1.046 63 I CA 0.004 61.259 61.300 -0.075 0.000 1.324 63 I CB 1.242 39.253 38.000 0.018 0.000 1.409 63 I HN 0.682 nan 8.210 nan 0.000 0.494 64 G N 4.714 113.406 108.800 -0.180 0.000 2.559 64 G HA2 0.367 4.327 3.960 -0.000 0.000 0.235 64 G HA3 0.367 4.327 3.960 -0.000 0.000 0.235 64 G C 0.361 175.171 174.900 -0.151 0.000 1.266 64 G CA -0.240 44.763 45.100 -0.161 0.000 0.847 64 G HN 0.803 nan 8.290 nan 0.000 0.583 68 G N 1.107 109.902 108.800 -0.009 0.000 2.527 68 G HA2 0.169 4.129 3.960 -0.000 0.000 0.262 68 G HA3 0.169 4.129 3.960 -0.000 0.000 0.262 68 G C 0.215 175.124 174.900 0.015 0.000 1.153 68 G CA 0.189 45.288 45.100 -0.002 0.000 0.954 68 G HN 1.375 nan 8.290 nan 0.000 0.552 69 G N -1.138 107.653 108.800 -0.016 0.000 2.537 69 G HA2 0.619 4.579 3.960 -0.000 0.000 0.323 69 G HA3 0.619 4.579 3.960 -0.000 0.000 0.323 69 G C 0.355 175.232 174.900 -0.038 0.000 1.207 69 G CA 0.864 45.956 45.100 -0.012 0.000 0.976 69 G HN 0.737 nan 8.290 nan 0.000 0.487 70 E N -0.603 119.581 120.200 -0.027 0.000 2.442 70 E HA -0.024 4.326 4.350 -0.000 0.000 0.195 70 E C 1.580 178.149 176.600 -0.051 0.000 1.030 70 E CA 0.451 56.824 56.400 -0.044 0.000 0.869 70 E CB 0.360 30.050 29.700 -0.016 0.000 0.857 70 E HN 0.572 nan 8.360 nan 0.000 0.505 71 E N 0.627 120.803 120.200 -0.040 0.000 2.008 71 E HA -0.060 4.290 4.350 -0.000 0.000 0.191 71 E C 1.618 178.186 176.600 -0.053 0.000 0.986 71 E CA 1.029 57.406 56.400 -0.039 0.000 0.807 71 E CB -0.039 29.645 29.700 -0.027 0.000 0.766 71 E HN 0.129 nan 8.360 nan 0.000 0.450 72 N N 0.456 119.122 118.700 -0.057 0.000 2.463 72 N HA -0.003 4.737 4.740 -0.000 0.000 0.181 72 N C 1.653 177.104 175.510 -0.097 0.000 1.078 72 N CA 0.761 53.770 53.050 -0.068 0.000 0.902 72 N CB -0.010 38.442 38.487 -0.059 0.000 0.970 72 N HN 0.197 nan 8.380 nan 0.000 0.451 73 G N 2.290 111.019 108.800 -0.118 0.000 2.839 73 G HA2 -0.387 3.573 3.960 -0.000 0.000 0.221 73 G HA3 -0.387 3.573 3.960 -0.000 0.000 0.221 73 G C 1.232 176.006 174.900 -0.210 0.000 1.271 73 G CA 1.428 46.415 45.100 -0.187 0.000 0.789 73 G HN 0.445 nan 8.290 nan 0.000 0.659 74 E N 0.039 120.118 120.200 -0.201 0.000 2.130 74 E HA -0.239 4.111 4.350 -0.000 0.000 0.196 74 E C 2.486 179.015 176.600 -0.118 0.000 0.998 74 E CA 1.356 57.654 56.400 -0.170 0.000 0.806 74 E CB -0.203 29.421 29.700 -0.127 0.000 0.738 74 E HN 0.510 nan 8.360 nan 0.000 0.459 75 R N 0.421 120.863 120.500 -0.097 0.000 2.083 75 R HA -0.160 4.180 4.340 -0.000 0.000 0.237 75 R C 2.394 178.649 176.300 -0.076 0.000 1.137 75 R CA 1.872 57.928 56.100 -0.074 0.000 0.951 75 R CB -0.311 29.951 30.300 -0.063 0.000 0.851 75 R HN 0.290 nan 8.270 nan 0.000 0.434 76 I N 1.210 121.725 120.570 -0.090 0.000 2.202 76 I HA -0.275 3.895 4.170 -0.000 0.000 0.242 76 I C 1.912 177.976 176.117 -0.089 0.000 1.091 76 I CA 1.045 62.291 61.300 -0.090 0.000 1.368 76 I CB -0.511 37.428 38.000 -0.101 0.000 1.058 76 I HN 0.245 nan 8.210 nan 0.000 0.410 77 N N 1.101 119.737 118.700 -0.106 0.000 2.104 77 N HA -0.150 4.590 4.740 -0.000 0.000 0.190 77 N C 1.914 177.388 175.510 -0.059 0.000 1.024 77 N CA 1.380 54.378 53.050 -0.088 0.000 0.853 77 N CB -0.393 38.026 38.487 -0.115 0.000 1.008 77 N HN 0.347 nan 8.380 nan 0.000 0.424 78 L N 0.230 121.417 121.223 -0.060 0.000 2.291 78 L HA -0.001 4.339 4.340 -0.000 0.000 0.214 78 L C 2.290 179.139 176.870 -0.034 0.000 1.120 78 L CA 0.603 55.418 54.840 -0.041 0.000 0.799 78 L CB -0.302 41.733 42.059 -0.040 0.000 0.925 78 L HN 0.101 nan 8.230 nan 0.000 0.446 79 A N 0.204 122.999 122.820 -0.042 0.000 1.898 79 A HA -0.059 4.260 4.320 -0.000 0.000 0.214 79 A C 2.224 179.789 177.584 -0.031 0.000 1.183 79 A CA 0.951 52.967 52.037 -0.036 0.000 0.622 79 A CB -0.419 18.555 19.000 -0.043 0.000 0.824 79 A HN 0.294 nan 8.150 nan 0.000 0.444 80 L N -0.650 120.550 121.223 -0.039 0.000 2.005 80 L HA -0.159 4.181 4.340 -0.000 0.000 0.207 80 L C 3.140 180.003 176.870 -0.012 0.000 1.072 80 L CA 1.123 55.945 54.840 -0.030 0.000 0.744 80 L CB -0.678 41.355 42.059 -0.043 0.000 0.895 80 L HN 0.412 nan 8.230 nan 0.000 0.433 81 A N -0.046 122.766 122.820 -0.013 0.000 1.883 81 A HA -0.301 4.019 4.320 -0.000 0.000 0.217 81 A C 2.260 179.844 177.584 -0.000 0.000 1.186 81 A CA 2.171 54.206 52.037 -0.003 0.000 0.624 81 A CB -0.667 18.330 19.000 -0.006 0.000 0.822 81 A HN 0.511 nan 8.150 nan 0.000 0.444 82 E N -0.290 119.906 120.200 -0.006 0.000 2.051 82 E HA -0.131 4.219 4.350 -0.000 0.000 0.192 82 E C 2.149 178.748 176.600 -0.001 0.000 0.991 82 E CA 1.145 57.542 56.400 -0.005 0.000 0.799 82 E CB -0.284 29.411 29.700 -0.009 0.000 0.748 82 E HN 0.541 nan 8.360 nan 0.000 0.449 83 A N 1.298 124.117 122.820 -0.002 0.000 1.877 83 A HA -0.107 4.213 4.320 -0.000 0.000 0.216 83 A C 2.457 180.045 177.584 0.006 0.000 1.186 83 A CA 1.906 53.943 52.037 0.000 0.000 0.620 83 A CB -0.986 18.014 19.000 -0.000 0.000 0.822 83 A HN 0.433 nan 8.150 nan 0.000 0.443 84 A N -0.493 122.337 122.820 0.017 0.000 1.892 84 A HA -0.244 4.076 4.320 -0.000 0.000 0.218 84 A C 2.007 179.607 177.584 0.026 0.000 1.188 84 A CA 1.908 53.966 52.037 0.034 0.000 0.631 84 A CB -0.585 18.440 19.000 0.042 0.000 0.822 84 A HN 0.519 nan 8.150 nan 0.000 0.447 85 E N -0.478 119.732 120.200 0.018 0.000 2.118 85 E HA -0.166 4.184 4.350 -0.000 0.000 0.195 85 E C 2.365 178.971 176.600 0.011 0.000 0.992 85 E CA 1.228 57.637 56.400 0.015 0.000 0.804 85 E CB -0.361 29.344 29.700 0.009 0.000 0.741 85 E HN 0.589 nan 8.360 nan 0.000 0.458 86 A N 0.610 123.433 122.820 0.006 0.000 1.898 86 A HA -0.121 4.199 4.320 -0.000 0.000 0.216 86 A C 1.996 179.580 177.584 -0.000 0.000 1.181 86 A CA 0.882 52.920 52.037 0.001 0.000 0.620 86 A CB -0.236 18.763 19.000 -0.002 0.000 0.819 86 A HN 0.147 nan 8.150 nan 0.000 0.442 87 L N -0.836 120.385 121.223 -0.003 0.000 2.554 87 L HA 0.207 4.547 4.340 -0.000 0.000 0.226 87 L C 1.676 178.549 176.870 0.006 0.000 1.137 87 L CA 1.012 55.845 54.840 -0.011 0.000 0.863 87 L CB -1.139 40.897 42.059 -0.039 0.000 0.985 87 L HN 0.671 nan 8.230 nan 0.000 0.451 88 G N -0.306 108.506 108.800 0.021 0.000 2.198 88 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.257 88 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.257 88 G C 0.169 175.105 174.900 0.059 0.000 1.042 88 G CA 0.378 45.499 45.100 0.036 0.000 0.791 88 G HN 0.166 nan 8.290 nan 0.000 0.502 89 V N -0.587 119.369 119.914 0.071 0.000 2.994 89 V HA 0.899 5.019 4.120 -0.000 0.000 0.318 89 V C 1.289 177.459 176.094 0.125 0.000 1.085 89 V CA 0.011 62.385 62.300 0.125 0.000 0.998 89 V CB 1.857 33.779 31.823 0.165 0.000 1.063 89 V HN 0.681 nan 8.190 nan 0.000 0.447 94 G N -0.479 108.372 108.800 0.085 0.000 2.651 94 G HA2 0.396 4.356 3.960 -0.000 0.000 0.260 94 G HA3 0.396 4.356 3.960 -0.000 0.000 0.260 94 G C -0.132 174.789 174.900 0.035 0.000 1.216 94 G CA -0.037 45.083 45.100 0.033 0.000 0.913 94 G HN 0.628 nan 8.290 nan 0.000 0.535 95 S N -1.048 114.677 115.700 0.042 0.000 2.596 95 S HA 0.184 4.654 4.470 -0.000 0.000 0.298 95 S C 1.576 176.116 174.600 -0.100 0.000 1.255 95 S CA 0.307 58.549 58.200 0.070 0.000 1.083 95 S CB 0.196 63.565 63.200 0.281 0.000 0.837 95 S HN 0.970 nan 8.310 nan 0.000 0.499 96 G N 4.488 113.125 108.800 -0.271 0.000 3.088 96 G HA2 -0.009 3.951 3.960 -0.000 0.000 0.212 96 G HA3 -0.009 3.951 3.960 -0.000 0.000 0.212 96 G C 1.189 175.916 174.900 -0.288 0.000 1.173 96 G CA -0.099 44.706 45.100 -0.493 0.000 0.779 96 G HN 0.802 nan 8.290 nan 0.000 0.540 97 R N 0.706 121.128 120.500 -0.130 0.000 2.162 97 R HA -0.237 4.103 4.340 -0.000 0.000 0.245 97 R C 2.584 178.855 176.300 -0.049 0.000 1.129 97 R CA 2.406 58.468 56.100 -0.064 0.000 0.940 97 R CB -0.442 29.902 30.300 0.073 0.000 0.875 97 R HN 0.564 nan 8.270 nan 0.000 0.437 98 I N -1.658 118.922 120.570 0.016 0.000 2.423 98 I HA -0.218 3.952 4.170 -0.000 0.000 0.254 98 I C 1.935 178.060 176.117 0.013 0.000 1.151 98 I CA 1.410 62.743 61.300 0.055 0.000 1.421 98 I CB -0.452 37.627 38.000 0.132 0.000 1.079 98 I HN 0.185 nan 8.210 nan 0.000 0.431 99 L N 0.422 121.598 121.223 -0.078 0.000 2.191 99 L HA -0.168 4.172 4.340 -0.000 0.000 0.212 99 L C 2.636 179.452 176.870 -0.090 0.000 1.103 99 L CA 0.816 55.595 54.840 -0.101 0.000 0.769 99 L CB -0.393 41.515 42.059 -0.251 0.000 0.908 99 L HN 0.363 nan 8.230 nan 0.000 0.438 100 L N -0.031 121.114 121.223 -0.131 0.000 2.005 100 L HA -0.178 4.162 4.340 -0.000 0.000 0.207 100 L C 2.650 179.534 176.870 0.024 0.000 1.072 100 L CA 1.974 56.746 54.840 -0.114 0.000 0.744 100 L CB -1.373 40.483 42.059 -0.339 0.000 0.895 100 L HN 0.463 nan 8.230 nan 0.000 0.433 101 E N 0.043 120.280 120.200 0.062 0.000 2.112 101 E HA -0.142 4.208 4.350 -0.000 0.000 0.190 101 E C 0.533 177.168 176.600 0.058 0.000 0.979 101 E CA 0.535 56.989 56.400 0.088 0.000 0.814 101 E CB -0.112 29.653 29.700 0.107 0.000 0.762 101 E HN 0.202 nan 8.360 nan 0.000 0.460 102 R N 1.367 121.896 120.500 0.050 0.000 2.575 102 R HA 0.232 4.572 4.340 -0.000 0.000 0.281 102 R C -2.215 174.111 176.300 0.044 0.000 1.272 102 R CA -2.024 54.105 56.100 0.049 0.000 1.417 102 R CB 1.002 31.338 30.300 0.060 0.000 1.121 102 R HN 0.044 nan 8.270 nan 0.000 0.583 103 P HA -0.127 nan 4.420 nan 0.000 0.234 103 P C 0.098 177.419 177.300 0.034 0.000 1.162 103 P CA 0.922 64.037 63.100 0.025 0.000 0.759 103 P CB 0.457 32.168 31.700 0.019 0.000 0.813 104 E N -0.702 119.523 120.200 0.041 0.000 2.340 104 E HA 0.097 4.447 4.350 -0.000 0.000 0.194 104 E C 1.716 178.349 176.600 0.055 0.000 0.996 104 E CA 0.407 56.831 56.400 0.040 0.000 0.869 104 E CB -0.757 28.963 29.700 0.032 0.000 0.835 104 E HN 0.093 nan 8.360 nan 0.000 0.493 105 A N 1.430 124.300 122.820 0.083 0.000 2.310 105 A HA 0.059 4.379 4.320 -0.000 0.000 0.230 105 A C 1.501 179.205 177.584 0.201 0.000 1.294 105 A CA 0.021 52.133 52.037 0.124 0.000 0.898 105 A CB -0.447 18.658 19.000 0.174 0.000 0.917 105 A HN 0.169 nan 8.150 nan 0.000 0.491 106 L N 0.751 122.052 121.223 0.131 0.000 2.056 106 L HA -0.142 4.198 4.340 -0.000 0.000 0.207 106 L C 2.625 179.573 176.870 0.130 0.000 1.078 106 L CA 2.498 57.416 54.840 0.130 0.000 0.749 106 L CB -0.818 41.276 42.059 0.058 0.000 0.901 106 L HN 0.746 nan 8.230 nan 0.000 0.433 107 R N -1.220 119.321 120.500 0.070 0.000 2.148 107 R HA -0.048 4.292 4.340 -0.000 0.000 0.227 107 R C 1.940 178.240 176.300 -0.001 0.000 1.103 107 R CA 1.415 57.535 56.100 0.032 0.000 0.983 107 R CB -0.800 29.505 30.300 0.009 0.000 0.874 107 R HN 0.142 nan 8.270 nan 0.000 0.451 108 S N 0.202 115.884 115.700 -0.029 0.000 2.399 108 S HA -0.036 4.434 4.470 -0.000 0.000 0.231 108 S C 1.113 175.493 174.600 -0.366 0.000 1.022 108 S CA 1.283 59.349 58.200 -0.225 0.000 0.983 108 S CB -0.203 62.791 63.200 -0.343 0.000 0.803 108 S HN 0.361 nan 8.310 nan 0.000 0.480 109 F N 0.325 120.254 119.950 -0.034 0.000 2.559 109 F HA 0.321 4.848 4.527 -0.000 0.000 0.286 109 F C 1.116 176.891 175.800 -0.042 0.000 1.108 109 F CA -0.570 57.404 58.000 -0.043 0.000 1.436 109 F CB -0.103 38.866 39.000 -0.051 0.000 1.130 109 F HN -0.142 nan 8.300 nan 0.000 0.584 110 R N 1.402 121.989 120.500 0.145 0.000 2.763 110 R HA -0.009 4.331 4.340 -0.000 0.000 0.348 110 R C 0.522 176.842 176.300 0.034 0.000 0.826 110 R CA 0.106 56.246 56.100 0.066 0.000 1.109 110 R CB 0.078 30.402 30.300 0.041 0.000 0.889 110 R HN 0.161 nan 8.270 nan 0.000 0.402 111 V N 5.007 124.938 119.914 0.029 0.000 3.548 111 V HA 0.056 4.176 4.120 -0.000 0.000 0.279 111 V C 1.708 177.804 176.094 0.004 0.000 1.446 111 V CA 0.074 62.380 62.300 0.011 0.000 1.023 111 V CB 0.043 31.875 31.823 0.014 0.000 0.820 111 V HN 0.698 nan 8.190 nan 0.000 0.438 112 R N 1.502 122.004 120.500 0.003 0.000 2.170 112 R HA -0.178 4.161 4.340 -0.000 0.000 0.242 112 R C 2.063 178.362 176.300 -0.001 0.000 1.145 112 R CA 1.554 57.654 56.100 -0.001 0.000 0.984 112 R CB -0.472 29.826 30.300 -0.004 0.000 0.869 112 R HN 0.679 nan 8.270 nan 0.000 0.455 113 K N -0.203 120.197 120.400 -0.001 0.000 2.074 113 K HA -0.122 4.198 4.320 -0.000 0.000 0.209 113 K C 1.948 178.546 176.600 -0.004 0.000 1.048 113 K CA 1.735 58.020 56.287 -0.003 0.000 0.926 113 K CB -0.487 32.011 32.500 -0.004 0.000 0.713 113 K HN 0.072 nan 8.250 nan 0.000 0.444 114 V N -0.186 119.725 119.914 -0.004 0.000 3.644 114 V HA 0.317 4.437 4.120 -0.000 0.000 0.267 114 V C 0.100 176.193 176.094 -0.002 0.000 1.277 114 V CA 0.442 62.739 62.300 -0.005 0.000 1.096 114 V CB 0.588 32.406 31.823 -0.009 0.000 0.828 114 V HN 0.364 nan 8.190 nan 0.000 0.446 115 A N 1.276 124.096 122.820 -0.001 0.000 3.159 115 A HA 0.589 4.909 4.320 -0.000 0.000 0.330 115 A C -1.413 176.173 177.584 0.002 0.000 1.032 115 A CA -0.652 51.387 52.037 0.002 0.000 0.841 115 A CB 0.445 19.447 19.000 0.004 0.000 1.093 115 A HN 0.330 nan 8.150 nan 0.000 0.478 116 P HA -0.157 nan 4.420 nan 0.000 0.218 116 P C 0.732 178.034 177.300 0.003 0.000 1.149 116 P CA 1.430 64.531 63.100 0.001 0.000 0.817 116 P CB 0.346 32.047 31.700 0.002 0.000 0.785 117 K N -1.382 119.022 120.400 0.006 0.000 2.380 117 K HA 0.320 4.640 4.320 -0.000 0.000 0.198 117 K C 1.118 177.726 176.600 0.015 0.000 1.070 117 K CA -0.222 56.071 56.287 0.009 0.000 1.040 117 K CB 0.588 33.095 32.500 0.011 0.000 0.903 117 K HN 0.012 nan 8.250 nan 0.000 0.549 118 A N 1.846 124.676 122.820 0.016 0.000 2.475 118 A HA 0.040 4.360 4.320 -0.000 0.000 0.239 118 A C 0.050 177.648 177.584 0.024 0.000 1.087 118 A CA -0.100 51.953 52.037 0.025 0.000 0.779 118 A CB 0.137 19.152 19.000 0.025 0.000 1.036 118 A HN 0.260 nan 8.150 nan 0.000 0.506 119 L N 2.393 123.640 121.223 0.040 0.000 2.283 119 L HA 0.411 4.751 4.340 -0.000 0.000 0.287 119 L C -1.069 175.817 176.870 0.027 0.000 1.073 119 L CA 0.028 54.891 54.840 0.038 0.000 0.822 119 L CB -0.362 41.746 42.059 0.081 0.000 1.186 119 L HN 0.596 nan 8.230 nan 0.000 0.436 120 L N 6.429 127.648 121.223 -0.007 0.000 2.317 120 L HA 0.535 4.875 4.340 -0.000 0.000 0.281 120 L C -0.361 176.474 176.870 -0.059 0.000 1.024 120 L CA -0.621 54.204 54.840 -0.025 0.000 0.810 120 L CB 2.229 44.265 42.059 -0.037 0.000 1.240 120 L HN 0.523 nan 8.230 nan 0.000 0.427 121 I N 2.578 123.112 120.570 -0.059 0.000 2.411 121 I HA 0.422 4.592 4.170 -0.000 0.000 0.284 121 I C 0.434 176.472 176.117 -0.130 0.000 1.012 121 I CA -0.468 60.776 61.300 -0.093 0.000 1.119 121 I CB 1.832 39.807 38.000 -0.040 0.000 1.261 121 I HN 0.648 nan 8.210 nan 0.000 0.448 122 A N 6.035 128.731 122.820 -0.207 0.000 2.448 122 A HA 0.276 4.596 4.320 -0.000 0.000 0.239 122 A C -0.177 177.265 177.584 -0.237 0.000 1.080 122 A CA -0.055 51.833 52.037 -0.248 0.000 0.779 122 A CB 0.361 19.155 19.000 -0.344 0.000 1.026 122 A HN 0.836 nan 8.150 nan 0.000 0.499 123 N N 0.380 118.947 118.700 -0.221 0.000 2.240 123 N HA 0.729 5.469 4.740 -0.000 0.000 0.302 123 N C -1.837 173.575 175.510 -0.164 0.000 1.106 123 N CA -0.387 52.571 53.050 -0.154 0.000 0.778 123 N CB 1.618 40.077 38.487 -0.048 0.000 1.431 123 N HN 0.651 nan 8.380 nan 0.000 0.479 124 L N 0.939 122.082 121.223 -0.133 0.000 2.700 124 L HA 0.341 4.681 4.340 -0.000 0.000 0.255 124 L C -0.144 176.615 176.870 -0.185 0.000 0.933 124 L CA -0.767 54.000 54.840 -0.123 0.000 0.920 124 L CB 1.618 43.546 42.059 -0.218 0.000 1.472 124 L HN 0.707 nan 8.230 nan 0.000 0.426 125 G N 1.805 110.431 108.800 -0.290 0.000 2.398 125 G HA2 0.271 4.231 3.960 -0.000 0.000 0.246 125 G HA3 0.271 4.231 3.960 -0.000 0.000 0.246 125 G C 0.504 175.395 174.900 -0.014 0.000 1.289 125 G CA -0.280 44.499 45.100 -0.535 0.000 0.869 125 G HN 0.659 nan 8.290 nan 0.000 0.543 126 L N 2.947 124.192 121.223 0.036 0.000 2.191 126 L HA 0.011 4.351 4.340 -0.000 0.000 0.212 126 L C 2.728 179.557 176.870 -0.069 0.000 1.103 126 L CA 2.310 57.161 54.840 0.018 0.000 0.769 126 L CB -0.179 41.895 42.059 0.025 0.000 0.908 126 L HN 0.572 nan 8.230 nan 0.000 0.438 127 A N -1.408 121.349 122.820 -0.104 0.000 2.172 127 A HA -0.175 4.145 4.320 -0.000 0.000 0.216 127 A C 2.114 179.631 177.584 -0.112 0.000 1.154 127 A CA 1.175 53.061 52.037 -0.252 0.000 0.701 127 A CB -0.413 18.313 19.000 -0.458 0.000 0.789 127 A HN 0.534 nan 8.150 nan 0.000 0.465 128 Q N -0.523 119.284 119.800 0.011 0.000 2.435 128 Q HA 0.181 4.521 4.340 -0.000 0.000 0.207 128 Q C 1.601 177.691 176.000 0.150 0.000 0.956 128 Q CA 0.437 56.325 55.803 0.141 0.000 0.917 128 Q CB -0.415 28.470 28.738 0.244 0.000 0.997 128 Q HN 0.707 nan 8.270 nan 0.000 0.497 129 L N 0.440 121.688 121.223 0.041 0.000 2.349 129 L HA -0.180 4.160 4.340 -0.000 0.000 0.220 129 L C 1.865 178.727 176.870 -0.013 0.000 1.130 129 L CA 1.254 56.099 54.840 0.008 0.000 0.791 129 L CB -0.293 41.693 42.059 -0.122 0.000 0.918 129 L HN 0.321 nan 8.230 nan 0.000 0.444 130 R N -0.233 120.240 120.500 -0.044 0.000 2.297 130 R HA 0.016 4.356 4.340 -0.000 0.000 0.197 130 R C 1.445 177.686 176.300 -0.099 0.000 0.943 130 R CA 0.302 56.359 56.100 -0.071 0.000 1.038 130 R CB -0.007 30.239 30.300 -0.091 0.000 0.957 130 R HN 0.279 nan 8.270 nan 0.000 0.484 131 R N -0.762 119.664 120.500 -0.123 0.000 2.531 131 R HA 0.247 4.587 4.340 -0.000 0.000 0.316 131 R C -0.918 175.024 176.300 -0.596 0.000 0.955 131 R CA -0.096 55.803 56.100 -0.336 0.000 1.120 131 R CB 0.748 30.806 30.300 -0.403 0.000 1.361 131 R HN 0.059 nan 8.270 nan 0.000 0.534 132 Y N -0.465 119.836 120.300 0.002 0.000 2.470 132 Y HA 0.559 5.109 4.550 -0.000 0.000 0.341 132 Y C 0.549 176.464 175.900 0.025 0.000 1.021 132 Y CA -1.074 57.038 58.100 0.020 0.000 1.025 132 Y CB 2.111 40.594 38.460 0.039 0.000 1.266 132 Y HN -0.025 nan 8.280 nan 0.000 0.448 133 G N 1.364 110.278 108.800 0.190 0.000 2.753 133 G HA2 0.314 4.274 3.960 -0.000 0.000 0.285 133 G HA3 0.314 4.274 3.960 -0.000 0.000 0.285 133 G C 0.616 175.593 174.900 0.129 0.000 1.344 133 G CA -0.751 44.419 45.100 0.117 0.000 1.050 133 G HN 0.700 nan 8.290 nan 0.000 0.532 134 R N -0.269 120.284 120.500 0.088 0.000 2.115 134 R HA -0.211 4.129 4.340 -0.000 0.000 0.239 134 R C 2.354 178.712 176.300 0.097 0.000 1.133 134 R CA 2.830 58.981 56.100 0.085 0.000 0.935 134 R CB -0.689 29.638 30.300 0.044 0.000 0.853 134 R HN 0.771 nan 8.270 nan 0.000 0.433 135 D N -0.285 120.163 120.400 0.079 0.000 2.182 135 D HA -0.199 4.441 4.640 -0.000 0.000 0.201 135 D C 1.187 177.536 176.300 0.082 0.000 0.986 135 D CA 1.723 55.767 54.000 0.074 0.000 0.847 135 D CB -0.337 40.497 40.800 0.057 0.000 0.942 135 D HN 0.342 nan 8.370 nan 0.000 0.467 136 D N -0.048 120.416 120.400 0.106 0.000 2.144 136 D HA -0.085 4.555 4.640 -0.000 0.000 0.200 136 D C 2.031 178.351 176.300 0.032 0.000 0.978 136 D CA 0.576 54.629 54.000 0.088 0.000 0.833 136 D CB -0.012 40.912 40.800 0.207 0.000 0.961 136 D HN 0.210 nan 8.370 nan 0.000 0.470 137 L N 0.594 121.874 121.223 0.095 0.000 2.056 137 L HA -0.127 4.213 4.340 -0.000 0.000 0.207 137 L C 2.385 179.336 176.870 0.135 0.000 1.078 137 L CA 1.005 55.916 54.840 0.118 0.000 0.749 137 L CB -0.849 41.363 42.059 0.256 0.000 0.901 137 L HN 0.008 nan 8.230 nan 0.000 0.433 138 L N -0.916 120.419 121.223 0.188 0.000 2.046 138 L HA -0.157 4.183 4.340 -0.000 0.000 0.208 138 L C 2.715 179.624 176.870 0.064 0.000 1.077 138 L CA 1.484 56.453 54.840 0.214 0.000 0.747 138 L CB -0.748 41.416 42.059 0.175 0.000 0.896 138 L HN 0.221 nan 8.230 nan 0.000 0.432 139 R N -0.679 119.837 120.500 0.026 0.000 2.081 139 R HA -0.189 4.151 4.340 -0.000 0.000 0.235 139 R C 2.286 178.542 176.300 -0.073 0.000 1.131 139 R CA 1.459 57.549 56.100 -0.015 0.000 0.960 139 R CB -0.363 29.933 30.300 -0.008 0.000 0.856 139 R HN 0.237 nan 8.270 nan 0.000 0.436 140 L N 0.708 121.864 121.223 -0.113 0.000 1.989 140 L HA -0.158 4.182 4.340 -0.000 0.000 0.211 140 L C 2.338 179.072 176.870 -0.226 0.000 1.071 140 L CA 1.992 56.719 54.840 -0.189 0.000 0.749 140 L CB -0.609 41.308 42.059 -0.237 0.000 0.890 140 L HN 0.175 nan 8.230 nan 0.000 0.431 141 V N -1.518 118.225 119.914 -0.285 0.000 2.626 141 V HA -0.100 4.020 4.120 -0.000 0.000 0.252 141 V C 1.532 177.482 176.094 -0.240 0.000 1.067 141 V CA 0.987 63.062 62.300 -0.376 0.000 1.081 141 V CB -0.662 30.697 31.823 -0.774 0.000 0.686 141 V HN 0.545 nan 8.190 nan 0.000 0.468 145 E N 0.284 120.432 120.200 -0.086 0.000 2.476 145 E HA -0.200 4.150 4.350 -0.000 0.000 0.251 145 E C 0.414 176.961 176.600 -0.089 0.000 1.130 145 E CA 0.495 56.852 56.400 -0.070 0.000 0.736 145 E CB -1.087 28.589 29.700 -0.040 0.000 1.298 145 E HN 0.516 nan 8.360 nan 0.000 0.400 146 A N 0.418 123.152 122.820 -0.144 0.000 2.287 146 A HA 0.254 4.574 4.320 -0.000 0.000 0.273 146 A C 0.872 178.354 177.584 -0.170 0.000 1.091 146 A CA -0.140 51.797 52.037 -0.167 0.000 0.817 146 A CB 0.475 19.330 19.000 -0.242 0.000 1.069 146 A HN 0.186 nan 8.150 nan 0.000 0.492 147 D N -0.447 119.870 120.400 -0.140 0.000 2.389 147 D HA 0.409 5.049 4.640 -0.000 0.000 0.206 147 D C 0.379 176.615 176.300 -0.106 0.000 1.055 147 D CA 1.325 55.267 54.000 -0.096 0.000 0.856 147 D CB 0.672 41.438 40.800 -0.056 0.000 0.957 147 D HN 0.707 nan 8.370 nan 0.000 0.509 148 A N 0.290 122.995 122.820 -0.191 0.000 2.564 148 A HA 0.610 4.930 4.320 -0.000 0.000 0.291 148 A C -2.070 175.348 177.584 -0.277 0.000 1.102 148 A CA -0.602 51.342 52.037 -0.155 0.000 0.660 148 A CB 1.273 20.215 19.000 -0.097 0.000 1.283 148 A HN 0.063 nan 8.150 nan 0.000 0.430 149 L N 0.569 121.682 121.223 -0.183 0.000 2.409 149 L HA 0.771 5.111 4.340 -0.000 0.000 0.272 149 L C -0.326 176.402 176.870 -0.236 0.000 0.980 149 L CA -0.659 54.005 54.840 -0.294 0.000 0.826 149 L CB 1.684 43.552 42.059 -0.319 0.000 1.268 149 L HN 1.165 nan 8.230 nan 0.000 0.407 150 A N 4.577 127.234 122.820 -0.272 0.000 2.318 150 A HA 0.700 5.020 4.320 -0.000 0.000 0.317 150 A C -1.387 176.068 177.584 -0.216 0.000 1.159 150 A CA -0.358 51.599 52.037 -0.133 0.000 0.799 150 A CB 0.637 19.623 19.000 -0.024 0.000 1.194 150 A HN 0.578 nan 8.150 nan 0.000 0.479 151 F N 3.673 123.654 119.950 0.051 0.000 2.415 151 F HA 0.339 4.866 4.527 -0.000 0.000 0.348 151 F C 1.141 176.982 175.800 0.070 0.000 1.119 151 F CA -0.139 57.870 58.000 0.013 0.000 1.069 151 F CB 1.281 40.289 39.000 0.012 0.000 1.124 151 F HN 0.683 nan 8.300 nan 0.000 0.472 152 H N 1.899 121.149 119.070 0.299 0.000 2.463 152 H HA 0.666 5.222 4.556 -0.000 0.000 0.332 152 H C -1.342 174.168 175.328 0.303 0.000 1.127 152 H CA -0.978 55.230 56.048 0.267 0.000 1.238 152 H CB 1.857 31.780 29.762 0.267 0.000 1.478 152 H HN 0.513 nan 8.280 nan 0.000 0.499 153 V N 4.293 124.441 119.914 0.390 0.000 2.444 153 V HA 0.244 4.364 4.120 -0.000 0.000 0.294 153 V C -1.050 175.221 176.094 0.296 0.000 1.022 153 V CA -0.725 61.792 62.300 0.363 0.000 0.850 153 V CB 1.195 33.170 31.823 0.253 0.000 0.992 153 V HN 0.993 nan 8.190 nan 0.000 0.426 154 N N 6.818 125.697 118.700 0.298 0.000 2.664 154 N HA 0.331 5.071 4.740 -0.000 0.000 0.287 154 N C -1.915 173.505 175.510 -0.150 0.000 1.869 154 N CA -1.399 51.721 53.050 0.116 0.000 0.832 154 N CB 1.126 39.754 38.487 0.235 0.000 1.293 154 N HN 0.395 nan 8.380 nan 0.000 0.498 155 P HA -0.248 nan 4.420 nan 0.000 0.216 155 P C 1.592 178.692 177.300 -0.333 0.000 1.157 155 P CA 0.732 63.255 63.100 -0.962 0.000 0.880 155 P CB 0.584 31.628 31.700 -1.094 0.000 0.791 156 L N 0.289 121.348 121.223 -0.274 0.000 1.990 156 L HA -0.209 4.131 4.340 -0.000 0.000 0.213 156 L C 3.004 179.764 176.870 -0.183 0.000 1.072 156 L CA 2.240 56.932 54.840 -0.246 0.000 0.755 156 L CB -1.757 40.067 42.059 -0.391 0.000 0.889 156 L HN -0.035 nan 8.230 nan 0.000 0.432 157 Q N -0.969 118.749 119.800 -0.137 0.000 2.045 157 Q HA -0.258 4.082 4.340 -0.000 0.000 0.206 157 Q C 2.032 177.987 176.000 -0.075 0.000 0.991 157 Q CA 2.141 57.893 55.803 -0.085 0.000 0.851 157 Q CB -0.251 28.451 28.738 -0.059 0.000 0.911 157 Q HN 0.552 nan 8.270 nan 0.000 0.418 158 E N 0.006 120.197 120.200 -0.014 0.000 2.204 158 E HA -0.152 4.198 4.350 -0.000 0.000 0.195 158 E C 1.817 178.437 176.600 0.033 0.000 0.990 158 E CA 0.981 57.404 56.400 0.039 0.000 0.821 158 E CB -0.154 29.666 29.700 0.199 0.000 0.750 158 E HN 0.523 nan 8.360 nan 0.000 0.477 159 A N 0.859 123.684 122.820 0.010 0.000 1.873 159 A HA -0.103 4.217 4.320 -0.000 0.000 0.215 159 A C 2.507 180.077 177.584 -0.024 0.000 1.186 159 A CA 1.210 53.245 52.037 -0.004 0.000 0.616 159 A CB -0.747 18.229 19.000 -0.040 0.000 0.823 159 A HN 0.167 nan 8.150 nan 0.000 0.442 160 V N 0.041 119.926 119.914 -0.048 0.000 2.490 160 V HA -0.231 3.889 4.120 -0.000 0.000 0.250 160 V C 2.073 178.148 176.094 -0.031 0.000 1.061 160 V CA 2.289 64.564 62.300 -0.042 0.000 1.064 160 V CB -0.525 31.266 31.823 -0.053 0.000 0.670 160 V HN 0.714 nan 8.190 nan 0.000 0.461 161 Q N -0.739 119.039 119.800 -0.037 0.000 2.322 161 Q HA 0.186 4.526 4.340 -0.000 0.000 0.203 161 Q C 0.643 176.630 176.000 -0.020 0.000 0.923 161 Q CA -0.166 55.615 55.803 -0.036 0.000 0.949 161 Q CB 0.088 28.787 28.738 -0.065 0.000 1.039 161 Q HN 0.538 nan 8.270 nan 0.000 0.496 162 R N -0.971 119.523 120.500 -0.010 0.000 3.701 162 R HA -0.253 4.086 4.340 -0.000 0.000 0.276 162 R C 0.737 177.038 176.300 0.003 0.000 1.150 162 R CA 0.311 56.411 56.100 -0.001 0.000 0.763 162 R CB -2.192 28.107 30.300 -0.003 0.000 1.147 162 R HN 0.443 nan 8.270 nan 0.000 0.489 163 G N 0.428 109.231 108.800 0.004 0.000 3.022 163 G HA2 -0.042 3.918 3.960 -0.000 0.000 0.157 163 G HA3 -0.042 3.918 3.960 -0.000 0.000 0.157 163 G C -0.328 174.583 174.900 0.018 0.000 1.691 163 G CA -0.058 45.045 45.100 0.005 0.000 1.079 163 G HN 0.256 nan 8.290 nan 0.000 0.549 164 D N 0.547 120.957 120.400 0.016 0.000 2.365 164 D HA 0.181 4.821 4.640 -0.000 0.000 0.237 164 D C 1.008 177.336 176.300 0.045 0.000 1.190 164 D CA 0.052 54.047 54.000 -0.007 0.000 0.867 164 D CB 0.822 41.584 40.800 -0.064 0.000 1.050 164 D HN 0.268 nan 8.370 nan 0.000 0.491 165 T N 0.182 114.786 114.554 0.083 0.000 3.145 165 T HA 0.055 4.404 4.350 -0.000 0.000 0.255 165 T C 0.407 175.248 174.700 0.234 0.000 1.039 165 T CA -0.592 61.644 62.100 0.227 0.000 0.928 165 T CB 0.290 69.244 68.868 0.143 0.000 1.029 165 T HN 0.177 nan 8.240 nan 0.000 0.554 166 D N 0.842 121.255 120.400 0.022 0.000 2.380 166 D HA 0.222 4.862 4.640 -0.000 0.000 0.230 166 D C -0.819 175.395 176.300 -0.143 0.000 1.154 166 D CA -0.836 53.164 54.000 0.001 0.000 0.859 166 D CB 0.203 40.973 40.800 -0.049 0.000 1.045 166 D HN 0.292 nan 8.370 nan 0.000 0.495 167 F N 2.679 122.624 119.950 -0.008 0.000 2.772 167 F HA 0.275 4.802 4.527 -0.000 0.000 0.302 167 F C 0.835 176.626 175.800 -0.014 0.000 1.136 167 F CA -0.629 57.365 58.000 -0.008 0.000 1.322 167 F CB 0.421 39.419 39.000 -0.002 0.000 0.967 167 F HN -0.042 nan 8.300 nan 0.000 0.513 168 R N -0.318 120.226 120.500 0.074 0.000 2.441 168 R HA 0.476 4.815 4.340 -0.000 0.000 0.284 168 R C 1.331 177.636 176.300 0.008 0.000 1.070 168 R CA 0.495 56.621 56.100 0.044 0.000 1.047 168 R CB 0.490 30.804 30.300 0.023 0.000 1.016 168 R HN 0.327 nan 8.270 nan 0.000 0.477 169 G N 1.848 110.654 108.800 0.010 0.000 2.180 169 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.263 169 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.263 169 G C 0.717 175.602 174.900 -0.026 0.000 0.989 169 G CA 0.541 45.635 45.100 -0.010 0.000 0.692 169 G HN 0.551 nan 8.290 nan 0.000 0.526 170 L N -0.581 120.631 121.223 -0.017 0.000 2.056 170 L HA -0.088 4.252 4.340 -0.000 0.000 0.207 170 L C 2.926 179.758 176.870 -0.063 0.000 1.078 170 L CA 1.533 56.343 54.840 -0.049 0.000 0.749 170 L CB -0.807 41.239 42.059 -0.022 0.000 0.901 170 L HN 0.246 nan 8.230 nan 0.000 0.433 171 V N 0.439 120.337 119.914 -0.026 0.000 2.343 171 V HA -0.222 3.898 4.120 -0.000 0.000 0.247 171 V C 2.613 178.680 176.094 -0.044 0.000 1.051 171 V CA 1.828 64.107 62.300 -0.034 0.000 1.036 171 V CB -0.595 31.225 31.823 -0.005 0.000 0.654 171 V HN 0.553 nan 8.190 nan 0.000 0.451 172 E N 0.679 120.859 120.200 -0.034 0.000 2.150 172 E HA -0.261 4.089 4.350 -0.000 0.000 0.193 172 E C 2.188 178.760 176.600 -0.046 0.000 0.985 172 E CA 1.116 57.497 56.400 -0.033 0.000 0.814 172 E CB -0.463 29.223 29.700 -0.023 0.000 0.752 172 E HN 0.568 nan 8.360 nan 0.000 0.466 173 R N 0.638 121.101 120.500 -0.061 0.000 2.092 173 R HA 0.036 4.376 4.340 -0.000 0.000 0.231 173 R C 2.511 178.752 176.300 -0.099 0.000 1.119 173 R CA 0.605 56.660 56.100 -0.074 0.000 0.970 173 R CB -0.142 30.108 30.300 -0.084 0.000 0.864 173 R HN 0.185 nan 8.270 nan 0.000 0.440 174 L N 0.077 121.218 121.223 -0.136 0.000 2.109 174 L HA -0.025 4.315 4.340 -0.000 0.000 0.207 174 L C 2.250 179.065 176.870 -0.092 0.000 1.086 174 L CA 1.392 56.128 54.840 -0.174 0.000 0.760 174 L CB -0.501 41.413 42.059 -0.241 0.000 0.910 174 L HN 0.335 nan 8.230 nan 0.000 0.437 175 A N -0.031 122.750 122.820 -0.065 0.000 1.908 175 A HA -0.262 4.058 4.320 -0.000 0.000 0.218 175 A C 1.988 179.551 177.584 -0.036 0.000 1.181 175 A CA 1.826 53.840 52.037 -0.040 0.000 0.627 175 A CB -0.464 18.519 19.000 -0.030 0.000 0.818 175 A HN 0.541 nan 8.150 nan 0.000 0.445 176 E N -0.316 119.860 120.200 -0.039 0.000 2.051 176 E HA -0.170 4.180 4.350 -0.000 0.000 0.192 176 E C 1.985 178.567 176.600 -0.031 0.000 0.991 176 E CA 1.435 57.816 56.400 -0.032 0.000 0.799 176 E CB -0.288 29.394 29.700 -0.031 0.000 0.748 176 E HN 0.647 nan 8.360 nan 0.000 0.449 177 L N 0.575 121.776 121.223 -0.036 0.000 2.044 177 L HA -0.141 4.199 4.340 -0.000 0.000 0.205 177 L C 2.432 179.283 176.870 -0.032 0.000 1.075 177 L CA 0.503 55.326 54.840 -0.028 0.000 0.747 177 L CB -0.488 41.561 42.059 -0.017 0.000 0.903 177 L HN 0.192 nan 8.230 nan 0.000 0.435 178 L N -0.343 120.862 121.223 -0.029 0.000 2.255 178 L HA -0.260 4.080 4.340 -0.000 0.000 0.236 178 L C -1.054 175.788 176.870 -0.047 0.000 1.129 178 L CA 1.469 56.297 54.840 -0.020 0.000 0.853 178 L CB -1.658 40.393 42.059 -0.014 0.000 0.942 178 L HN 0.234 nan 8.230 nan 0.000 0.451 179 P HA 0.069 nan 4.420 nan 0.000 0.263 179 P C -0.807 176.415 177.300 -0.130 0.000 1.276 179 P CA 0.828 63.883 63.100 -0.076 0.000 0.986 179 P CB 0.140 31.807 31.700 -0.056 0.000 1.105 180 L N 5.758 126.853 121.223 -0.213 0.000 2.313 180 L HA 0.476 4.816 4.340 -0.000 0.000 0.268 180 L C -0.892 175.673 176.870 -0.507 0.000 1.010 180 L CA -2.167 52.422 54.840 -0.418 0.000 0.814 180 L CB 1.691 43.363 42.059 -0.644 0.000 1.304 180 L HN 0.163 nan 8.230 nan 0.000 0.441 181 P HA -0.044 nan 4.420 nan 0.000 0.239 181 P C -0.677 176.457 177.300 -0.276 0.000 1.184 181 P CA 0.958 63.836 63.100 -0.369 0.000 0.760 181 P CB -0.124 31.461 31.700 -0.191 0.000 0.884 182 F N -1.678 118.262 119.950 -0.017 0.000 2.662 182 F HA 0.713 5.240 4.527 -0.000 0.000 0.312 182 F C -2.994 172.785 175.800 -0.036 0.000 1.113 182 F CA -3.925 54.055 58.000 -0.034 0.000 0.951 182 F CB -0.402 38.572 39.000 -0.045 0.000 1.344 182 F HN -0.403 nan 8.300 nan 0.000 0.462 183 P HA 0.251 nan 4.420 nan 0.000 0.268 183 P C -0.746 176.653 177.300 0.164 0.000 1.204 183 P CA 0.060 63.212 63.100 0.086 0.000 0.768 183 P CB 1.917 33.602 31.700 -0.024 0.000 0.842 187 K N 1.231 121.743 120.400 0.186 0.000 2.556 187 K HA 0.876 5.196 4.320 -0.000 0.000 0.274 187 K C -0.779 175.939 176.600 0.197 0.000 0.966 187 K CA -0.852 55.532 56.287 0.162 0.000 0.865 187 K CB 3.110 35.693 32.500 0.140 0.000 1.444 187 K HN 0.567 nan 8.250 nan 0.000 0.433 188 E N 0.270 120.563 120.200 0.155 0.000 3.262 188 E HA 0.335 4.685 4.350 -0.000 0.000 0.257 188 E C -0.192 176.515 176.600 0.178 0.000 1.195 188 E CA -0.162 56.341 56.400 0.172 0.000 1.160 188 E CB 1.340 31.116 29.700 0.126 0.000 1.416 188 E HN 0.562 nan 8.360 nan 0.000 0.630 189 V N -2.485 117.538 119.914 0.182 0.000 3.070 189 V HA 0.654 4.774 4.120 -0.000 0.000 0.355 189 V C 0.525 176.678 176.094 0.098 0.000 1.400 189 V CA 0.228 62.634 62.300 0.177 0.000 1.170 189 V CB 0.051 32.087 31.823 0.356 0.000 1.169 189 V HN 0.908 nan 8.190 nan 0.000 0.554 190 G N 0.428 109.236 108.800 0.013 0.000 2.227 190 G HA2 -0.148 3.812 3.960 -0.000 0.000 0.168 190 G HA3 -0.148 3.812 3.960 -0.000 0.000 0.168 190 G C 0.359 175.078 174.900 -0.302 0.000 1.006 190 G CA 0.260 45.283 45.100 -0.128 0.000 0.684 190 G HN 0.565 nan 8.290 nan 0.000 0.489 191 H N 0.393 119.492 119.070 0.047 0.000 2.893 191 H HA 0.423 4.979 4.556 -0.000 0.000 0.270 191 H C 1.532 176.871 175.328 0.019 0.000 1.095 191 H CA 1.025 57.090 56.048 0.028 0.000 1.186 191 H CB 1.149 30.923 29.762 0.019 0.000 1.562 191 H HN 1.425 nan 8.280 nan 0.000 0.536 192 G N 1.280 110.138 108.800 0.097 0.000 2.755 192 G HA2 -0.227 3.732 3.960 -0.000 0.000 0.686 192 G HA3 -0.227 3.732 3.960 -0.000 0.000 0.686 192 G C -0.722 174.215 174.900 0.062 0.000 1.427 192 G CA -0.560 44.578 45.100 0.064 0.000 0.873 192 G HN 0.188 nan 8.290 nan 0.000 0.580 193 L N 1.540 122.791 121.223 0.046 0.000 2.307 193 L HA 0.610 4.950 4.340 -0.000 0.000 0.284 193 L C 1.221 178.108 176.870 0.028 0.000 1.023 193 L CA -0.406 54.458 54.840 0.040 0.000 0.810 193 L CB 1.751 43.836 42.059 0.044 0.000 1.231 193 L HN 0.994 nan 8.230 nan 0.000 0.423 194 S N 2.699 118.412 115.700 0.022 0.000 2.686 194 S HA 0.318 4.788 4.470 -0.000 0.000 0.270 194 S C 1.096 175.705 174.600 0.014 0.000 1.194 194 S CA -0.664 57.546 58.200 0.017 0.000 0.990 194 S CB 1.208 64.415 63.200 0.012 0.000 1.029 194 S HN 0.790 nan 8.310 nan 0.000 0.560 195 R N 0.748 121.255 120.500 0.011 0.000 2.075 195 R HA -0.069 4.271 4.340 -0.000 0.000 0.232 195 R C 1.456 177.759 176.300 0.006 0.000 1.126 195 R CA 1.491 57.596 56.100 0.008 0.000 0.963 195 R CB -0.755 29.549 30.300 0.007 0.000 0.858 195 R HN 0.779 nan 8.270 nan 0.000 0.435 196 E N 1.365 121.568 120.200 0.006 0.000 2.338 196 E HA -0.077 4.273 4.350 -0.000 0.000 0.197 196 E C 1.817 178.421 176.600 0.006 0.000 1.007 196 E CA 1.088 57.491 56.400 0.004 0.000 0.849 196 E CB -0.132 29.570 29.700 0.002 0.000 0.774 196 E HN 0.527 nan 8.360 nan 0.000 0.506 197 A N 1.984 124.809 122.820 0.009 0.000 1.897 197 A HA 0.163 4.483 4.320 -0.000 0.000 0.215 197 A C 2.505 180.100 177.584 0.018 0.000 1.181 197 A CA 1.633 53.678 52.037 0.014 0.000 0.620 197 A CB -0.591 18.420 19.000 0.019 0.000 0.821 197 A HN 0.327 nan 8.150 nan 0.000 0.443 198 A N -0.224 122.606 122.820 0.016 0.000 1.972 198 A HA -0.027 4.293 4.320 -0.000 0.000 0.219 198 A C 2.136 179.725 177.584 0.009 0.000 1.169 198 A CA 1.401 53.447 52.037 0.015 0.000 0.635 198 A CB -0.583 18.423 19.000 0.010 0.000 0.810 198 A HN 0.471 nan 8.150 nan 0.000 0.446 199 L N -0.835 120.391 121.223 0.006 0.000 2.046 199 L HA -0.209 4.130 4.340 -0.000 0.000 0.208 199 L C 3.014 179.887 176.870 0.005 0.000 1.077 199 L CA 1.140 55.981 54.840 0.002 0.000 0.747 199 L CB -0.466 41.594 42.059 0.001 0.000 0.896 199 L HN 0.429 nan 8.230 nan 0.000 0.432 200 A N -0.587 122.238 122.820 0.008 0.000 2.125 200 A HA -0.078 4.242 4.320 -0.000 0.000 0.219 200 A C 2.077 179.667 177.584 0.011 0.000 1.156 200 A CA 1.176 53.219 52.037 0.009 0.000 0.671 200 A CB -0.407 18.601 19.000 0.013 0.000 0.794 200 A HN 0.441 nan 8.150 nan 0.000 0.459 201 L N -1.863 119.369 121.223 0.015 0.000 2.590 201 L HA 0.120 4.460 4.340 -0.000 0.000 0.227 201 L C 2.297 179.176 176.870 0.015 0.000 1.099 201 L CA 0.315 55.166 54.840 0.019 0.000 0.872 201 L CB -0.267 41.811 42.059 0.031 0.000 1.088 201 L HN 0.458 nan 8.230 nan 0.000 0.479 202 R N 1.140 121.645 120.500 0.008 0.000 2.134 202 R HA -0.237 4.102 4.340 -0.000 0.000 0.248 202 R C 1.107 177.409 176.300 0.004 0.000 1.143 202 R CA 2.368 58.469 56.100 0.002 0.000 0.957 202 R CB -0.080 30.218 30.300 -0.005 0.000 0.867 202 R HN 0.315 nan 8.270 nan 0.000 0.441 203 D N -0.141 120.262 120.400 0.004 0.000 2.350 203 D HA 0.032 4.672 4.640 -0.000 0.000 0.213 203 D C -0.127 176.177 176.300 0.006 0.000 1.031 203 D CA 0.149 54.152 54.000 0.005 0.000 0.861 203 D CB 0.132 40.933 40.800 0.002 0.000 0.926 203 D HN 0.094 nan 8.370 nan 0.000 0.520 204 L N 2.530 123.758 121.223 0.009 0.000 2.380 204 L HA 0.174 4.514 4.340 -0.000 0.000 0.273 204 L C -1.719 175.161 176.870 0.017 0.000 1.138 204 L CA -1.370 53.476 54.840 0.009 0.000 0.832 204 L CB 0.132 42.197 42.059 0.011 0.000 1.124 204 L HN -0.166 nan 8.230 nan 0.000 0.454 205 P HA 0.144 nan 4.420 nan 0.000 0.225 205 P C -0.464 176.851 177.300 0.026 0.000 1.813 205 P CA -0.105 63.005 63.100 0.016 0.000 1.013 205 P CB -0.095 31.608 31.700 0.004 0.000 1.961 206 L N 0.847 122.093 121.223 0.039 0.000 2.439 206 L HA 0.373 4.712 4.340 -0.000 0.000 0.261 206 L C 1.758 178.656 176.870 0.046 0.000 1.153 206 L CA -0.506 54.367 54.840 0.055 0.000 0.808 206 L CB 0.610 42.711 42.059 0.070 0.000 1.126 206 L HN 0.076 nan 8.230 nan 0.000 0.460 207 A N 1.365 124.209 122.820 0.040 0.000 2.115 207 A HA 0.630 4.950 4.320 -0.000 0.000 0.211 207 A C 0.641 178.244 177.584 0.032 0.000 1.169 207 A CA 0.867 52.908 52.037 0.006 0.000 0.787 207 A CB 0.095 19.064 19.000 -0.050 0.000 0.858 207 A HN 0.801 nan 8.150 nan 0.000 0.474 208 A N -2.204 120.663 122.820 0.077 0.000 2.544 208 A HA 0.563 4.883 4.320 -0.000 0.000 0.291 208 A C -1.673 175.998 177.584 0.146 0.000 1.055 208 A CA -0.236 51.895 52.037 0.156 0.000 0.651 208 A CB 0.369 19.544 19.000 0.291 0.000 1.296 208 A HN 0.623 nan 8.150 nan 0.000 0.431 209 V N 1.261 121.264 119.914 0.148 0.000 2.760 209 V HA 0.559 4.679 4.120 -0.000 0.000 0.309 209 V C -1.462 174.691 176.094 0.099 0.000 1.077 209 V CA -0.396 61.973 62.300 0.114 0.000 0.910 209 V CB 2.059 33.933 31.823 0.085 0.000 1.008 209 V HN 0.939 nan 8.190 nan 0.000 0.424 210 D N 3.282 123.736 120.400 0.091 0.000 2.392 210 D HA 0.297 4.937 4.640 -0.000 0.000 0.228 210 D C 0.593 176.923 176.300 0.049 0.000 1.074 210 D CA -0.161 53.874 54.000 0.058 0.000 0.838 210 D CB 2.063 42.898 40.800 0.057 0.000 1.067 210 D HN 0.175 nan 8.370 nan 0.000 0.511 211 V N 4.039 123.969 119.914 0.026 0.000 2.594 211 V HA -0.114 4.006 4.120 -0.000 0.000 0.253 211 V C 1.205 177.313 176.094 0.023 0.000 1.069 211 V CA 1.488 63.802 62.300 0.023 0.000 1.082 211 V CB -1.059 30.767 31.823 0.005 0.000 0.680 211 V HN 0.940 nan 8.190 nan 0.000 0.469 212 A N 0.179 123.005 122.820 0.009 0.000 1.949 212 A HA -0.084 4.236 4.320 -0.000 0.000 0.255 212 A C 0.864 178.449 177.584 0.001 0.000 1.286 212 A CA 0.633 52.671 52.037 0.003 0.000 0.755 212 A CB -1.650 17.367 19.000 0.029 0.000 1.161 212 A HN 0.838 nan 8.150 nan 0.000 0.308 213 G N -0.288 108.501 108.800 -0.019 0.000 2.535 213 G HA2 0.781 4.741 3.960 -0.000 0.000 0.303 213 G HA3 0.781 4.741 3.960 -0.000 0.000 0.303 213 G C 0.399 175.269 174.900 -0.050 0.000 1.237 213 G CA -0.033 45.057 45.100 -0.018 0.000 0.986 213 G HN 1.989 nan 8.290 nan 0.000 0.494 214 A N -1.851 120.947 122.820 -0.037 0.000 2.371 214 A HA 0.644 4.964 4.320 -0.000 0.000 0.257 214 A C 1.184 178.741 177.584 -0.045 0.000 1.089 214 A CA 0.864 52.867 52.037 -0.056 0.000 0.794 214 A CB 0.516 19.515 19.000 -0.003 0.000 1.029 214 A HN 2.295 nan 8.150 nan 0.000 0.488 215 G N 0.060 108.831 108.800 -0.048 0.000 3.006 215 G HA2 0.126 4.085 3.960 -0.000 0.000 0.195 215 G HA3 0.126 4.085 3.960 -0.000 0.000 0.195 215 G C 0.755 175.620 174.900 -0.057 0.000 1.034 215 G CA 0.565 45.639 45.100 -0.045 0.000 0.807 215 G HN 1.620 nan 8.290 nan 0.000 0.469 216 G N -0.062 108.691 108.800 -0.078 0.000 3.198 216 G HA2 0.587 4.547 3.960 -0.000 0.000 0.203 216 G HA3 0.587 4.547 3.960 -0.000 0.000 0.203 216 G C 0.523 175.475 174.900 0.087 0.000 1.950 216 G CA 1.317 46.409 45.100 -0.013 0.000 0.798 216 G HN 1.353 nan 8.290 nan 0.000 0.720 217 T N -2.264 112.356 114.554 0.109 0.000 2.940 217 T HA 0.588 4.938 4.350 -0.000 0.000 0.288 217 T C -0.501 174.199 174.700 -0.000 0.000 1.033 217 T CA -0.339 61.803 62.100 0.070 0.000 1.033 217 T CB 1.774 70.698 68.868 0.094 0.000 1.079 217 T HN 0.603 nan 8.240 nan 0.000 0.496 218 S N 0.853 116.551 115.700 -0.003 0.000 2.498 218 S HA 0.279 4.749 4.470 -0.000 0.000 0.317 218 S C 0.206 174.896 174.600 0.149 0.000 1.090 218 S CA -0.789 57.386 58.200 -0.043 0.000 1.089 218 S CB 0.639 63.745 63.200 -0.157 0.000 0.997 218 S HN 0.822 nan 8.310 nan 0.000 0.470 219 W N 5.440 126.723 121.300 -0.029 0.000 2.364 219 W HA -0.099 4.561 4.660 -0.000 0.000 0.281 219 W C 1.816 178.355 176.519 0.034 0.000 1.219 219 W CA 1.346 58.687 57.345 -0.006 0.000 1.220 219 W CB -0.904 28.537 29.460 -0.031 0.000 1.127 219 W HN 0.865 nan 8.180 nan 0.000 0.556 220 A N 0.472 123.397 122.820 0.175 0.000 1.873 220 A HA -0.153 4.167 4.320 -0.000 0.000 0.215 220 A C 2.123 179.757 177.584 0.083 0.000 1.186 220 A CA 1.745 53.824 52.037 0.070 0.000 0.616 220 A CB -0.669 18.439 19.000 0.180 0.000 0.823 220 A HN 0.314 nan 8.150 nan 0.000 0.442 221 R N -0.504 120.070 120.500 0.124 0.000 2.073 221 R HA 0.005 4.345 4.340 -0.000 0.000 0.234 221 R C 0.934 177.284 176.300 0.083 0.000 1.134 221 R CA 0.950 57.106 56.100 0.092 0.000 0.952 221 R CB -0.644 29.707 30.300 0.086 0.000 0.850 221 R HN 0.374 nan 8.270 nan 0.000 0.433 236 L N 1.267 122.493 121.223 0.005 0.000 2.509 236 L HA 0.214 4.554 4.340 -0.000 0.000 0.222 236 L C 1.317 178.191 176.870 0.006 0.000 1.123 236 L CA 0.595 55.430 54.840 -0.007 0.000 0.856 236 L CB -0.465 41.575 42.059 -0.032 0.000 0.985 236 L HN 0.358 nan 8.230 nan 0.000 0.456 237 C N 1.255 120.581 119.300 0.043 0.000 2.376 237 C HA 0.013 4.473 4.460 -0.000 0.000 0.407 237 C C 2.042 177.098 174.990 0.111 0.000 1.303 237 C CA 0.169 59.256 59.018 0.115 0.000 1.572 237 C CB -1.852 25.970 27.740 0.137 0.000 1.706 237 C HN 0.583 nan 8.230 nan 0.000 0.593 238 E N -0.321 119.921 120.200 0.071 0.000 2.434 238 E HA 0.173 4.523 4.350 -0.000 0.000 0.207 238 E C 0.362 177.001 176.600 0.065 0.000 0.929 238 E CA -0.123 56.313 56.400 0.061 0.000 1.001 238 E CB 0.023 29.745 29.700 0.037 0.000 1.016 238 E HN 0.550 nan 8.360 nan 0.000 0.502 239 I N 1.983 122.583 120.570 0.051 0.000 2.588 239 I HA 0.383 4.553 4.170 -0.000 0.000 0.283 239 I C 0.661 176.840 176.117 0.103 0.000 1.119 239 I CA 1.096 62.414 61.300 0.031 0.000 1.419 239 I CB 0.993 38.971 38.000 -0.037 0.000 1.394 239 I HN 0.406 nan 8.210 nan 0.000 0.562 240 G N 6.155 115.010 108.800 0.091 0.000 2.359 240 G HA2 0.168 4.128 3.960 -0.000 0.000 0.314 240 G HA3 0.168 4.128 3.960 -0.000 0.000 0.314 240 G C -1.360 173.591 174.900 0.086 0.000 1.364 240 G CA -0.994 44.195 45.100 0.147 0.000 0.978 240 G HN 0.450 nan 8.290 nan 0.000 0.615 241 I N 1.475 122.090 120.570 0.075 0.000 2.389 241 I HA 0.328 4.498 4.170 -0.000 0.000 0.288 241 I C -2.262 173.876 176.117 0.034 0.000 0.999 241 I CA -2.194 59.134 61.300 0.047 0.000 1.129 241 I CB 2.541 40.564 38.000 0.039 0.000 1.288 241 I HN 0.119 nan 8.210 nan 0.000 0.444 242 P HA 0.007 nan 4.420 nan 0.000 0.262 242 P C 0.769 178.077 177.300 0.014 0.000 1.182 242 P CA 0.282 63.396 63.100 0.023 0.000 0.761 242 P CB 0.552 32.275 31.700 0.038 0.000 0.795 243 T N 2.757 117.306 114.554 -0.008 0.000 2.620 243 T HA -0.308 4.042 4.350 -0.000 0.000 0.267 243 T C 1.773 176.460 174.700 -0.021 0.000 1.044 243 T CA 2.293 64.379 62.100 -0.023 0.000 1.161 243 T CB -0.754 68.083 68.868 -0.051 0.000 0.862 243 T HN 0.490 nan 8.240 nan 0.000 0.438 244 A N 1.657 124.471 122.820 -0.010 0.000 1.892 244 A HA -0.202 4.118 4.320 -0.000 0.000 0.218 244 A C 2.257 179.838 177.584 -0.004 0.000 1.188 244 A CA 2.315 54.337 52.037 -0.027 0.000 0.631 244 A CB -0.613 18.427 19.000 0.067 0.000 0.822 244 A HN 0.347 nan 8.150 nan 0.000 0.447 245 R N 0.141 120.667 120.500 0.043 0.000 2.073 245 R HA -0.016 4.324 4.340 -0.000 0.000 0.234 245 R C 2.196 178.508 176.300 0.021 0.000 1.134 245 R CA 2.089 58.218 56.100 0.048 0.000 0.952 245 R CB -1.118 29.214 30.300 0.053 0.000 0.850 245 R HN 0.397 nan 8.270 nan 0.000 0.433 246 A N 0.619 123.446 122.820 0.012 0.000 1.908 246 A HA -0.113 4.207 4.320 -0.000 0.000 0.218 246 A C 2.370 179.952 177.584 -0.003 0.000 1.181 246 A CA 1.768 53.810 52.037 0.008 0.000 0.627 246 A CB -0.681 18.325 19.000 0.009 0.000 0.818 246 A HN 0.388 nan 8.150 nan 0.000 0.445 247 I N -0.405 120.153 120.570 -0.021 0.000 2.208 247 I HA -0.285 3.885 4.170 -0.000 0.000 0.245 247 I C 2.425 178.522 176.117 -0.033 0.000 1.097 247 I CA 1.210 62.489 61.300 -0.035 0.000 1.363 247 I CB -0.390 37.570 38.000 -0.067 0.000 1.051 247 I HN 0.313 nan 8.210 nan 0.000 0.413 248 L N 0.237 121.441 121.223 -0.033 0.000 2.027 248 L HA -0.195 4.145 4.340 -0.000 0.000 0.206 248 L C 2.610 179.478 176.870 -0.002 0.000 1.074 248 L CA 1.509 56.337 54.840 -0.019 0.000 0.745 248 L CB -0.627 41.433 42.059 0.001 0.000 0.898 248 L HN 0.252 nan 8.230 nan 0.000 0.433 249 E N -0.285 119.919 120.200 0.005 0.000 2.051 249 E HA -0.204 4.146 4.350 -0.000 0.000 0.192 249 E C 2.249 178.851 176.600 0.003 0.000 0.991 249 E CA 1.432 57.837 56.400 0.008 0.000 0.799 249 E CB -0.171 29.537 29.700 0.013 0.000 0.748 249 E HN 0.265 nan 8.360 nan 0.000 0.449 250 V N 1.189 121.105 119.914 0.003 0.000 2.427 250 V HA -0.231 3.889 4.120 -0.000 0.000 0.248 250 V C 2.385 178.479 176.094 -0.001 0.000 1.051 250 V CA 1.838 64.141 62.300 0.004 0.000 1.048 250 V CB -0.445 31.385 31.823 0.011 0.000 0.666 250 V HN 0.129 nan 8.190 nan 0.000 0.456 251 R N 0.948 121.445 120.500 -0.005 0.000 2.096 251 R HA -0.200 4.140 4.340 -0.000 0.000 0.235 251 R C 2.198 178.490 176.300 -0.013 0.000 1.127 251 R CA 1.944 58.041 56.100 -0.006 0.000 0.968 251 R CB -0.445 29.849 30.300 -0.009 0.000 0.861 251 R HN 0.559 nan 8.270 nan 0.000 0.440 252 E N -0.395 119.798 120.200 -0.011 0.000 2.077 252 E HA -0.122 4.227 4.350 -0.000 0.000 0.193 252 E C 1.634 178.219 176.600 -0.026 0.000 0.989 252 E CA 1.837 58.228 56.400 -0.013 0.000 0.800 252 E CB -0.203 29.494 29.700 -0.004 0.000 0.746 252 E HN 0.214 nan 8.360 nan 0.000 0.452 253 V N 0.127 120.028 119.914 -0.023 0.000 2.649 253 V HA 0.012 4.132 4.120 -0.000 0.000 0.248 253 V C 1.151 177.215 176.094 -0.051 0.000 1.054 253 V CA 1.017 63.298 62.300 -0.030 0.000 1.073 253 V CB -0.193 31.621 31.823 -0.015 0.000 0.699 253 V HN 0.228 nan 8.190 nan 0.000 0.463 254 L N 1.968 123.164 121.223 -0.045 0.000 2.581 254 L HA 0.292 4.632 4.340 -0.000 0.000 0.241 254 L C -1.478 175.356 176.870 -0.061 0.000 1.265 254 L CA -1.093 53.713 54.840 -0.056 0.000 0.954 254 L CB 1.137 43.189 42.059 -0.011 0.000 1.269 254 L HN 0.132 nan 8.230 nan 0.000 0.475 255 P HA -0.175 nan 4.420 nan 0.000 0.217 255 P C 0.940 178.270 177.300 0.050 0.000 1.150 255 P CA 1.575 64.630 63.100 -0.074 0.000 0.832 255 P CB 0.214 31.830 31.700 -0.140 0.000 0.787 256 H N -1.603 117.482 119.070 0.024 0.000 2.525 256 H HA 0.149 4.705 4.556 -0.000 0.000 0.275 256 H C 0.956 176.307 175.328 0.038 0.000 0.984 256 H CA -0.935 55.130 56.048 0.028 0.000 1.264 256 H CB -0.050 29.726 29.762 0.025 0.000 1.432 256 H HN 0.053 nan 8.280 nan 0.000 0.549 257 L N 3.925 125.222 121.223 0.124 0.000 2.416 257 L HA 0.151 4.491 4.340 -0.000 0.000 0.272 257 L C -2.155 174.780 176.870 0.110 0.000 1.161 257 L CA -2.150 52.753 54.840 0.105 0.000 0.845 257 L CB 0.429 42.534 42.059 0.076 0.000 1.119 257 L HN -0.079 nan 8.230 nan 0.000 0.464 258 P HA 0.124 nan 4.420 nan 0.000 0.276 258 P C -1.133 176.253 177.300 0.144 0.000 1.243 258 P CA 0.007 63.204 63.100 0.162 0.000 0.768 258 P CB 0.573 32.440 31.700 0.277 0.000 0.856 259 L N 3.532 124.797 121.223 0.070 0.000 2.317 259 L HA 0.451 4.791 4.340 -0.000 0.000 0.281 259 L C 0.071 176.924 176.870 -0.029 0.000 1.024 259 L CA -1.240 53.621 54.840 0.035 0.000 0.810 259 L CB 2.138 44.207 42.059 0.016 0.000 1.240 259 L HN 0.099 nan 8.230 nan 0.000 0.427 260 V N 2.445 122.343 119.914 -0.026 0.000 2.347 260 V HA 0.474 4.594 4.120 -0.000 0.000 0.280 260 V C 0.359 176.414 176.094 -0.065 0.000 1.021 260 V CA -0.593 61.654 62.300 -0.089 0.000 0.847 260 V CB 1.465 33.242 31.823 -0.076 0.000 0.990 260 V HN 0.845 nan 8.190 nan 0.000 0.444 261 A N 4.649 127.421 122.820 -0.079 0.000 2.276 261 A HA 0.819 5.138 4.320 -0.000 0.000 0.300 261 A C 0.276 177.814 177.584 -0.076 0.000 1.235 261 A CA -0.124 51.875 52.037 -0.063 0.000 0.867 261 A CB 0.513 19.481 19.000 -0.053 0.000 1.137 261 A HN 1.129 nan 8.150 nan 0.000 0.527 262 S N 0.982 116.640 115.700 -0.070 0.000 2.570 262 S HA 0.843 5.313 4.470 -0.000 0.000 0.270 262 S C -0.263 174.289 174.600 -0.079 0.000 1.149 262 S CA -0.176 57.975 58.200 -0.081 0.000 0.837 262 S CB 1.386 64.532 63.200 -0.090 0.000 1.124 262 S HN 2.487 nan 8.310 nan 0.000 0.465 263 G N -0.175 108.563 108.800 -0.103 0.000 2.602 263 G HA2 0.466 4.426 3.960 -0.000 0.000 0.291 263 G HA3 0.466 4.426 3.960 -0.000 0.000 0.291 263 G C 0.853 175.597 174.900 -0.260 0.000 0.988 263 G CA 0.193 45.219 45.100 -0.124 0.000 1.295 263 G HN 2.468 nan 8.290 nan 0.000 0.630 264 G N -1.349 107.132 108.800 -0.532 0.000 2.176 264 G HA2 -0.005 3.955 3.960 -0.000 0.000 0.252 264 G HA3 -0.005 3.955 3.960 -0.000 0.000 0.252 264 G C 0.484 174.825 174.900 -0.932 0.000 1.024 264 G CA 0.509 44.876 45.100 -1.222 0.000 0.755 264 G HN 1.806 nan 8.290 nan 0.000 0.507 265 V N 1.048 120.650 119.914 -0.519 0.000 2.112 265 V HA 0.270 4.390 4.120 -0.000 0.000 0.271 265 V C 1.196 177.441 176.094 0.252 0.000 1.465 265 V CA -0.266 61.980 62.300 -0.090 0.000 1.419 265 V CB -0.782 31.053 31.823 0.021 0.000 1.409 265 V HN 0.506 nan 8.190 nan 0.000 0.495 266 Y N 1.040 121.525 120.300 0.307 0.000 2.544 266 Y HA 0.060 4.610 4.550 -0.000 0.000 0.286 266 Y C 1.592 177.735 175.900 0.406 0.000 1.141 266 Y CA 0.035 58.415 58.100 0.467 0.000 1.299 266 Y CB 0.533 39.194 38.460 0.335 0.000 1.030 266 Y HN 0.606 nan 8.280 nan 0.000 0.543 267 T N -3.926 110.753 114.554 0.207 0.000 2.930 267 T HA 0.480 4.830 4.350 -0.000 0.000 0.290 267 T C 1.255 175.534 174.700 -0.702 0.000 1.052 267 T CA -0.293 61.675 62.100 -0.220 0.000 1.017 267 T CB 1.663 70.464 68.868 -0.112 0.000 1.137 267 T HN 0.108 nan 8.240 nan 0.000 0.511 268 G N 0.455 108.744 108.800 -0.853 0.000 2.432 268 G HA2 -0.111 3.849 3.960 -0.000 0.000 0.219 268 G HA3 -0.111 3.849 3.960 -0.000 0.000 0.219 268 G C 1.291 175.999 174.900 -0.319 0.000 1.135 268 G CA 1.254 45.916 45.100 -0.730 0.000 0.767 268 G HN 0.775 nan 8.290 nan 0.000 0.550 269 T N 0.916 115.338 114.554 -0.221 0.000 2.708 269 T HA -0.080 4.270 4.350 -0.000 0.000 0.266 269 T C 2.022 176.677 174.700 -0.075 0.000 1.037 269 T CA 1.443 63.478 62.100 -0.108 0.000 1.146 269 T CB -0.262 68.559 68.868 -0.078 0.000 0.865 269 T HN 0.164 nan 8.240 nan 0.000 0.435 270 D N 0.675 121.029 120.400 -0.077 0.000 2.178 270 D HA -0.014 4.626 4.640 -0.000 0.000 0.201 270 D C 2.284 178.576 176.300 -0.014 0.000 0.980 270 D CA 1.040 55.023 54.000 -0.028 0.000 0.842 270 D CB -0.691 40.108 40.800 -0.001 0.000 0.948 270 D HN 0.470 nan 8.370 nan 0.000 0.472 271 G N 0.854 109.639 108.800 -0.025 0.000 2.421 271 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.216 271 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.216 271 G C 1.739 176.655 174.900 0.027 0.000 1.171 271 G CA 1.259 46.401 45.100 0.070 0.000 0.775 271 G HN 0.385 nan 8.290 nan 0.000 0.543 272 A N 0.796 123.611 122.820 -0.008 0.000 1.908 272 A HA -0.036 4.284 4.320 -0.000 0.000 0.218 272 A C 2.306 179.878 177.584 -0.019 0.000 1.181 272 A CA 2.058 54.093 52.037 -0.003 0.000 0.627 272 A CB -0.393 18.605 19.000 -0.005 0.000 0.818 272 A HN 0.385 nan 8.150 nan 0.000 0.445 273 K N -0.402 119.980 120.400 -0.030 0.000 2.032 273 K HA -0.113 4.207 4.320 -0.000 0.000 0.209 273 K C 2.352 178.885 176.600 -0.111 0.000 1.048 273 K CA 1.207 57.457 56.287 -0.062 0.000 0.927 273 K CB -0.379 32.095 32.500 -0.044 0.000 0.712 273 K HN 0.448 nan 8.250 nan 0.000 0.441 274 A N 1.531 124.304 122.820 -0.080 0.000 1.908 274 A HA -0.170 4.150 4.320 -0.000 0.000 0.218 274 A C 2.139 179.679 177.584 -0.074 0.000 1.181 274 A CA 1.397 53.383 52.037 -0.086 0.000 0.627 274 A CB -0.711 18.264 19.000 -0.043 0.000 0.818 274 A HN 0.178 nan 8.150 nan 0.000 0.445 275 L N -1.020 120.178 121.223 -0.041 0.000 2.046 275 L HA -0.186 4.154 4.340 -0.000 0.000 0.208 275 L C 3.048 179.894 176.870 -0.040 0.000 1.077 275 L CA 1.082 55.905 54.840 -0.028 0.000 0.747 275 L CB -0.549 41.509 42.059 -0.001 0.000 0.896 275 L HN 0.452 nan 8.230 nan 0.000 0.432 276 A N -0.228 122.561 122.820 -0.053 0.000 2.015 276 A HA -0.078 4.242 4.320 -0.000 0.000 0.219 276 A C 2.168 179.698 177.584 -0.091 0.000 1.163 276 A CA 1.040 53.044 52.037 -0.055 0.000 0.646 276 A CB -0.452 18.520 19.000 -0.047 0.000 0.806 276 A HN 0.388 nan 8.150 nan 0.000 0.448 277 L N -2.076 119.059 121.223 -0.147 0.000 2.418 277 L HA 0.156 4.496 4.340 -0.000 0.000 0.218 277 L C 1.782 178.588 176.870 -0.106 0.000 1.125 277 L CA 0.833 55.559 54.840 -0.189 0.000 0.835 277 L CB 0.034 41.907 42.059 -0.311 0.000 0.953 277 L HN 0.581 nan 8.230 nan 0.000 0.454 278 G N -1.262 107.495 108.800 -0.072 0.000 2.935 278 G HA2 -0.063 3.897 3.960 -0.000 0.000 0.213 278 G HA3 -0.063 3.897 3.960 -0.000 0.000 0.213 278 G C 0.327 175.210 174.900 -0.028 0.000 0.984 278 G CA -0.134 44.942 45.100 -0.039 0.000 0.790 278 G HN 0.317 nan 8.290 nan 0.000 0.538 279 A N 0.277 123.073 122.820 -0.040 0.000 2.327 279 A HA 0.600 4.920 4.320 -0.000 0.000 0.255 279 A C 0.875 178.442 177.584 -0.028 0.000 1.099 279 A CA 0.966 52.982 52.037 -0.035 0.000 0.801 279 A CB 0.427 19.399 19.000 -0.047 0.000 1.062 279 A HN 0.091 nan 8.150 nan 0.000 0.496 280 D N -1.316 119.058 120.400 -0.043 0.000 2.461 280 D HA 0.213 4.853 4.640 -0.000 0.000 0.266 280 D C -0.176 176.062 176.300 -0.103 0.000 1.085 280 D CA 0.477 54.448 54.000 -0.047 0.000 0.887 280 D CB 0.387 41.173 40.800 -0.023 0.000 1.309 280 D HN 0.235 nan 8.370 nan 0.000 0.498 281 L N 1.324 122.447 121.223 -0.168 0.000 2.371 281 L HA 0.427 4.767 4.340 -0.000 0.000 0.262 281 L C -0.817 175.949 176.870 -0.172 0.000 1.006 281 L CA -0.678 54.018 54.840 -0.240 0.000 0.818 281 L CB 2.522 44.262 42.059 -0.532 0.000 1.354 281 L HN -0.184 nan 8.230 nan 0.000 0.415 282 L N 1.131 122.255 121.223 -0.165 0.000 2.333 282 L HA 0.860 5.200 4.340 -0.000 0.000 0.269 282 L C 0.043 176.658 176.870 -0.424 0.000 1.010 282 L CA -0.659 54.081 54.840 -0.168 0.000 0.818 282 L CB 1.586 43.663 42.059 0.029 0.000 1.306 282 L HN 0.753 nan 8.230 nan 0.000 0.430 283 A N 1.913 124.500 122.820 -0.388 0.000 2.455 283 A HA 0.813 5.132 4.320 -0.000 0.000 0.300 283 A C -1.389 175.976 177.584 -0.364 0.000 1.040 283 A CA -0.455 51.280 52.037 -0.503 0.000 0.697 283 A CB 1.798 20.620 19.000 -0.297 0.000 1.265 283 A HN 0.349 nan 8.150 nan 0.000 0.407 284 V N 1.634 121.286 119.914 -0.435 0.000 2.588 284 V HA 0.708 4.828 4.120 -0.000 0.000 0.304 284 V C 0.679 176.676 176.094 -0.162 0.000 1.042 284 V CA 0.332 62.547 62.300 -0.141 0.000 0.877 284 V CB 1.218 33.036 31.823 -0.009 0.000 0.996 284 V HN 1.355 nan 8.190 nan 0.000 0.425 285 A N 4.336 127.102 122.820 -0.090 0.000 2.284 285 A HA 0.322 4.642 4.320 -0.000 0.000 0.219 285 A C 1.828 179.301 177.584 -0.185 0.000 2.353 285 A CA 0.661 52.611 52.037 -0.145 0.000 1.164 285 A CB -0.489 18.435 19.000 -0.128 0.000 1.293 285 A HN 0.737 nan 8.150 nan 0.000 0.586 286 R N 0.888 121.310 120.500 -0.129 0.000 2.191 286 R HA -0.170 4.170 4.340 -0.000 0.000 0.248 286 R C -1.233 174.893 176.300 -0.290 0.000 1.127 286 R CA 2.922 58.923 56.100 -0.166 0.000 0.943 286 R CB -1.922 28.328 30.300 -0.083 0.000 0.891 286 R HN 0.409 nan 8.270 nan 0.000 0.439 287 P HA -0.119 nan 4.420 nan 0.000 0.222 287 P C 0.621 177.502 177.300 -0.699 0.000 1.142 287 P CA 0.871 63.640 63.100 -0.551 0.000 0.788 287 P CB 0.025 31.342 31.700 -0.638 0.000 0.767 288 L N -1.945 118.891 121.223 -0.645 0.000 2.554 288 L HA 0.051 4.391 4.340 -0.000 0.000 0.226 288 L C 1.944 178.614 176.870 -0.333 0.000 1.137 288 L CA 0.928 55.417 54.840 -0.585 0.000 0.863 288 L CB -1.194 40.592 42.059 -0.454 0.000 0.985 288 L HN -0.014 nan 8.230 nan 0.000 0.451 289 L N -1.239 119.825 121.223 -0.266 0.000 1.994 289 L HA -0.253 4.087 4.340 -0.000 0.000 0.208 289 L C 2.646 179.431 176.870 -0.142 0.000 1.071 289 L CA 1.008 55.744 54.840 -0.174 0.000 0.745 289 L CB -0.349 41.625 42.059 -0.142 0.000 0.892 289 L HN 0.164 nan 8.230 nan 0.000 0.431 290 R N 0.239 120.653 120.500 -0.143 0.000 2.103 290 R HA -0.168 4.172 4.340 -0.000 0.000 0.234 290 R C -0.408 175.846 176.300 -0.076 0.000 1.132 290 R CA 1.955 58.001 56.100 -0.091 0.000 0.925 290 R CB -2.287 27.973 30.300 -0.067 0.000 0.842 290 R HN 0.364 nan 8.270 nan 0.000 0.430 291 P HA -0.084 nan 4.420 nan 0.000 0.220 291 P C 0.624 177.888 177.300 -0.059 0.000 1.148 291 P CA 1.737 64.807 63.100 -0.050 0.000 0.803 291 P CB -0.003 31.678 31.700 -0.031 0.000 0.782 292 A N -0.005 122.759 122.820 -0.093 0.000 2.015 292 A HA -0.054 4.266 4.320 -0.000 0.000 0.219 292 A C 2.246 179.793 177.584 -0.063 0.000 1.163 292 A CA 0.917 52.906 52.037 -0.080 0.000 0.646 292 A CB -1.369 17.569 19.000 -0.102 0.000 0.806 292 A HN 0.176 nan 8.150 nan 0.000 0.448 293 L N -0.867 120.320 121.223 -0.059 0.000 2.558 293 L HA 0.043 4.383 4.340 -0.000 0.000 0.225 293 L C 1.147 177.997 176.870 -0.034 0.000 1.128 293 L CA 0.474 55.286 54.840 -0.047 0.000 0.868 293 L CB -0.053 41.979 42.059 -0.046 0.000 1.006 293 L HN 0.423 nan 8.230 nan 0.000 0.454 294 E N 0.051 120.234 120.200 -0.029 0.000 2.558 294 E HA 0.323 4.673 4.350 -0.000 0.000 0.205 294 E C 0.479 177.071 176.600 -0.014 0.000 1.006 294 E CA 0.104 56.494 56.400 -0.017 0.000 0.961 294 E CB 0.839 30.534 29.700 -0.008 0.000 1.044 294 E HN 0.306 nan 8.360 nan 0.000 0.465 295 G N 1.030 109.817 108.800 -0.021 0.000 2.690 295 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.686 295 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.686 295 G C 0.633 175.524 174.900 -0.014 0.000 1.277 295 G CA -0.538 44.551 45.100 -0.018 0.000 0.799 295 G HN 0.170 nan 8.290 nan 0.000 0.613 296 A N 0.010 122.821 122.820 -0.014 0.000 1.917 296 A HA -0.073 4.247 4.320 -0.000 0.000 0.219 296 A C 2.088 179.672 177.584 0.000 0.000 1.182 296 A CA 2.553 54.584 52.037 -0.010 0.000 0.633 296 A CB -0.548 18.446 19.000 -0.010 0.000 0.819 296 A HN 1.050 nan 8.150 nan 0.000 0.448 297 E N -0.952 119.249 120.200 0.001 0.000 2.130 297 E HA -0.237 4.113 4.350 -0.000 0.000 0.196 297 E C 2.283 178.894 176.600 0.019 0.000 0.998 297 E CA 1.150 57.554 56.400 0.007 0.000 0.806 297 E CB -0.014 29.688 29.700 0.004 0.000 0.738 297 E HN 0.389 nan 8.360 nan 0.000 0.459 298 R N -0.153 120.360 120.500 0.022 0.000 2.093 298 R HA -0.040 4.300 4.340 -0.000 0.000 0.224 298 R C 2.378 178.722 176.300 0.074 0.000 1.101 298 R CA 0.564 56.691 56.100 0.044 0.000 0.979 298 R CB -0.678 29.641 30.300 0.031 0.000 0.877 298 R HN 0.150 nan 8.270 nan 0.000 0.441 299 V N 1.452 121.389 119.914 0.038 0.000 2.261 299 V HA -0.230 3.890 4.120 -0.000 0.000 0.246 299 V C 2.549 178.692 176.094 0.081 0.000 1.047 299 V CA 1.992 64.313 62.300 0.036 0.000 1.015 299 V CB -0.919 30.895 31.823 -0.015 0.000 0.642 299 V HN 0.314 nan 8.190 nan 0.000 0.446 300 A N -0.178 122.667 122.820 0.041 0.000 1.986 300 A HA -0.198 4.122 4.320 -0.000 0.000 0.220 300 A C 2.361 179.969 177.584 0.040 0.000 1.171 300 A CA 2.360 54.413 52.037 0.026 0.000 0.640 300 A CB -0.718 18.287 19.000 0.008 0.000 0.811 300 A HN 0.614 nan 8.150 nan 0.000 0.451 301 A N -1.930 120.929 122.820 0.064 0.000 1.897 301 A HA -0.072 4.248 4.320 -0.000 0.000 0.215 301 A C 1.969 179.606 177.584 0.089 0.000 1.181 301 A CA 1.286 53.355 52.037 0.053 0.000 0.620 301 A CB -0.812 18.218 19.000 0.049 0.000 0.821 301 A HN 0.797 nan 8.150 nan 0.000 0.443 302 W N 0.989 122.266 121.300 -0.038 0.000 2.332 302 W HA -0.217 4.443 4.660 -0.000 0.000 0.321 302 W C 1.793 178.285 176.519 -0.045 0.000 1.219 302 W CA 1.998 59.330 57.345 -0.022 0.000 1.277 302 W CB -0.068 29.380 29.460 -0.019 0.000 1.161 302 W HN 0.257 nan 8.180 nan 0.000 0.476 303 I N 0.889 121.670 120.570 0.353 0.000 2.208 303 I HA -0.221 3.949 4.170 -0.000 0.000 0.245 303 I C 2.557 178.609 176.117 -0.108 0.000 1.097 303 I CA 1.881 63.181 61.300 -0.001 0.000 1.363 303 I CB -2.287 35.562 38.000 -0.252 0.000 1.051 303 I HN 0.225 nan 8.210 nan 0.000 0.413 304 G N 0.647 109.412 108.800 -0.058 0.000 2.440 304 G HA2 -0.327 3.633 3.960 -0.000 0.000 0.218 304 G HA3 -0.327 3.633 3.960 -0.000 0.000 0.218 304 G C 1.411 176.262 174.900 -0.081 0.000 1.154 304 G CA 1.235 46.294 45.100 -0.067 0.000 0.767 304 G HN 0.406 nan 8.290 nan 0.000 0.552 305 D N -1.186 119.141 120.400 -0.123 0.000 2.117 305 D HA -0.143 4.497 4.640 -0.000 0.000 0.198 305 D C 1.999 178.197 176.300 -0.171 0.000 0.982 305 D CA 0.682 54.578 54.000 -0.172 0.000 0.828 305 D CB -0.270 40.369 40.800 -0.269 0.000 0.967 305 D HN 0.383 nan 8.370 nan 0.000 0.464 306 Y N 0.491 120.574 120.300 -0.362 0.000 2.128 306 Y HA -0.166 4.383 4.550 -0.000 0.000 0.284 306 Y C 1.976 177.792 175.900 -0.141 0.000 1.154 306 Y CA 1.473 59.403 58.100 -0.283 0.000 1.149 306 Y CB -0.030 38.271 38.460 -0.264 0.000 0.976 306 Y HN 0.021 nan 8.280 nan 0.000 0.505 307 L N -0.493 120.806 121.223 0.126 0.000 2.072 307 L HA -0.150 4.190 4.340 -0.000 0.000 0.205 307 L C 2.339 179.214 176.870 0.008 0.000 1.079 307 L CA 1.305 56.195 54.840 0.084 0.000 0.752 307 L CB -0.517 41.540 42.059 -0.003 0.000 0.906 307 L HN 0.124 nan 8.230 nan 0.000 0.436 308 E N 0.387 120.567 120.200 -0.032 0.000 2.153 308 E HA -0.214 4.136 4.350 -0.000 0.000 0.194 308 E C 1.975 178.544 176.600 -0.053 0.000 0.988 308 E CA 1.003 57.377 56.400 -0.044 0.000 0.811 308 E CB 0.101 29.767 29.700 -0.056 0.000 0.746 308 E HN 0.262 nan 8.360 nan 0.000 0.466 309 E N -0.597 119.550 120.200 -0.088 0.000 2.107 309 E HA -0.076 4.273 4.350 -0.000 0.000 0.191 309 E C 1.779 178.320 176.600 -0.099 0.000 0.982 309 E CA 0.434 56.765 56.400 -0.116 0.000 0.809 309 E CB -0.192 29.390 29.700 -0.197 0.000 0.756 309 E HN 0.209 nan 8.360 nan 0.000 0.459 310 L N 0.783 121.950 121.223 -0.094 0.000 2.056 310 L HA -0.083 4.257 4.340 -0.000 0.000 0.207 310 L C 2.224 179.103 176.870 0.015 0.000 1.078 310 L CA 1.798 56.613 54.840 -0.042 0.000 0.749 310 L CB -0.333 41.750 42.059 0.039 0.000 0.901 310 L HN -0.020 nan 8.230 nan 0.000 0.433 311 R N -1.173 119.340 120.500 0.021 0.000 2.081 311 R HA -0.152 4.188 4.340 -0.000 0.000 0.235 311 R C 1.979 178.327 176.300 0.079 0.000 1.131 311 R CA 1.987 58.112 56.100 0.041 0.000 0.960 311 R CB -0.444 29.861 30.300 0.009 0.000 0.856 311 R HN 0.432 nan 8.270 nan 0.000 0.436 312 T N 0.677 115.267 114.554 0.059 0.000 2.708 312 T HA -0.101 4.249 4.350 -0.000 0.000 0.266 312 T C 1.833 176.630 174.700 0.162 0.000 1.037 312 T CA 1.357 63.534 62.100 0.127 0.000 1.146 312 T CB -0.327 68.579 68.868 0.064 0.000 0.865 312 T HN 0.473 nan 8.240 nan 0.000 0.435 313 A N 1.438 124.302 122.820 0.074 0.000 1.883 313 A HA -0.040 4.280 4.320 -0.000 0.000 0.217 313 A C 2.328 179.960 177.584 0.080 0.000 1.186 313 A CA 1.322 53.393 52.037 0.057 0.000 0.624 313 A CB -0.932 18.072 19.000 0.008 0.000 0.822 313 A HN 0.476 nan 8.150 nan 0.000 0.444 314 L N -2.083 119.194 121.223 0.091 0.000 2.046 314 L HA -0.173 4.167 4.340 -0.000 0.000 0.208 314 L C 2.532 179.478 176.870 0.126 0.000 1.077 314 L CA 1.728 56.622 54.840 0.091 0.000 0.747 314 L CB -0.657 41.456 42.059 0.090 0.000 0.896 314 L HN 0.512 nan 8.230 nan 0.000 0.432 315 F N 1.279 121.245 119.950 0.027 0.000 2.069 315 F HA -0.231 4.296 4.527 -0.000 0.000 0.298 315 F C 2.458 178.294 175.800 0.061 0.000 1.113 315 F CA 1.323 59.344 58.000 0.034 0.000 1.214 315 F CB -0.462 38.556 39.000 0.030 0.000 0.978 315 F HN -0.012 nan 8.300 nan 0.000 0.474 316 A N 0.169 122.956 122.820 -0.055 0.000 2.019 316 A HA -0.117 4.203 4.320 -0.000 0.000 0.219 316 A C 2.046 179.629 177.584 -0.001 0.000 1.164 316 A CA 1.584 53.612 52.037 -0.015 0.000 0.644 316 A CB -0.939 18.160 19.000 0.165 0.000 0.805 316 A HN 0.412 nan 8.150 nan 0.000 0.449 317 I N -1.434 119.128 120.570 -0.014 0.000 3.226 317 I HA 0.086 4.255 4.170 -0.000 0.000 0.277 317 I C 1.857 177.933 176.117 -0.068 0.000 1.243 317 I CA 1.215 62.505 61.300 -0.016 0.000 1.459 317 I CB -1.140 36.870 38.000 0.017 0.000 1.093 317 I HN 0.517 nan 8.210 nan 0.000 0.453 318 G N 1.040 109.774 108.800 -0.110 0.000 2.157 318 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.239 318 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.239 318 G C 0.514 175.396 174.900 -0.030 0.000 0.982 318 G CA 0.160 45.200 45.100 -0.100 0.000 0.650 318 G HN 0.656 nan 8.290 nan 0.000 0.527 319 A N -0.062 122.760 122.820 0.003 0.000 2.290 319 A HA 0.785 5.105 4.320 -0.000 0.000 0.310 319 A C 1.083 178.704 177.584 0.062 0.000 1.202 319 A CA -0.168 51.886 52.037 0.028 0.000 0.837 319 A CB 0.493 19.511 19.000 0.029 0.000 1.139 319 A HN 0.348 nan 8.150 nan 0.000 0.509 320 R N 0.801 121.335 120.500 0.056 0.000 2.317 320 R HA 0.080 4.420 4.340 -0.000 0.000 0.208 320 R C -0.546 175.789 176.300 0.058 0.000 0.914 320 R CA 0.686 56.827 56.100 0.069 0.000 1.060 320 R CB -0.091 30.242 30.300 0.056 0.000 1.015 320 R HN 0.938 nan 8.270 nan 0.000 0.498 321 N N -2.997 115.733 118.700 0.051 0.000 3.185 321 N HA 0.130 4.870 4.740 -0.000 0.000 0.238 321 N C -2.814 172.721 175.510 0.041 0.000 1.451 321 N CA -1.391 51.686 53.050 0.046 0.000 0.888 321 N CB 1.046 39.556 38.487 0.039 0.000 1.413 321 N HN -0.412 nan 8.380 nan 0.000 0.511 322 P HA -0.206 nan 4.420 nan 0.000 0.216 322 P C 1.037 178.353 177.300 0.026 0.000 1.154 322 P CA 1.783 64.904 63.100 0.035 0.000 0.865 322 P CB 0.205 31.926 31.700 0.035 0.000 0.789 323 K N 0.412 120.828 120.400 0.026 0.000 2.103 323 K HA -0.167 4.153 4.320 -0.000 0.000 0.207 323 K C 1.840 178.452 176.600 0.020 0.000 1.048 323 K CA 1.569 57.870 56.287 0.023 0.000 0.930 323 K CB -0.750 31.765 32.500 0.026 0.000 0.716 323 K HN 0.117 nan 8.250 nan 0.000 0.444 324 E N -1.029 119.184 120.200 0.021 0.000 2.478 324 E HA -0.034 4.316 4.350 -0.000 0.000 0.198 324 E C 1.295 177.903 176.600 0.014 0.000 1.046 324 E CA 0.445 56.855 56.400 0.018 0.000 0.870 324 E CB 0.064 29.776 29.700 0.021 0.000 0.818 324 E HN 0.421 nan 8.360 nan 0.000 0.527 325 A N 1.053 123.881 122.820 0.014 0.000 2.067 325 A HA -0.039 4.281 4.320 -0.000 0.000 0.217 325 A C 1.330 178.914 177.584 0.001 0.000 1.156 325 A CA 0.035 52.077 52.037 0.010 0.000 0.683 325 A CB -0.071 18.936 19.000 0.011 0.000 0.808 325 A HN 0.002 nan 8.150 nan 0.000 0.455 326 R N -0.058 120.443 120.500 0.001 0.000 2.494 326 R HA 0.233 4.573 4.340 -0.000 0.000 0.291 326 R C 1.375 177.674 176.300 -0.003 0.000 0.953 326 R CA 1.196 57.293 56.100 -0.004 0.000 1.098 326 R CB -0.625 29.677 30.300 0.003 0.000 0.911 326 R HN 0.938 nan 8.270 nan 0.000 0.407 327 G N 3.883 112.678 108.800 -0.008 0.000 2.284 327 G HA2 -0.393 3.567 3.960 -0.000 0.000 0.261 327 G HA3 -0.393 3.567 3.960 -0.000 0.000 0.261 327 G C 0.430 175.336 174.900 0.010 0.000 0.997 327 G CA 0.501 45.602 45.100 0.003 0.000 0.621 327 G HN 0.629 nan 8.290 nan 0.000 0.534 328 R N 0.156 120.659 120.500 0.006 0.000 4.739 328 R HA 0.482 4.822 4.340 -0.000 0.000 0.203 328 R C -0.141 176.175 176.300 0.026 0.000 2.125 328 R CA 0.535 56.643 56.100 0.012 0.000 1.743 328 R CB 0.213 30.517 30.300 0.005 0.000 1.271 328 R HN 0.318 nan 8.270 nan 0.000 0.746 329 V N 0.458 120.398 119.914 0.042 0.000 3.012 329 V HA 0.294 4.414 4.120 -0.000 0.000 0.307 329 V C -1.339 174.838 176.094 0.138 0.000 1.166 329 V CA -0.800 61.550 62.300 0.084 0.000 0.974 329 V CB 2.442 34.294 31.823 0.048 0.000 1.040 329 V HN 0.520 nan 8.190 nan 0.000 0.428 330 E N 4.521 124.827 120.200 0.178 0.000 2.392 330 E HA 0.698 5.048 4.350 -0.000 0.000 0.269 330 E C -0.696 175.996 176.600 0.152 0.000 0.924 330 E CA -1.122 55.373 56.400 0.158 0.000 0.784 330 E CB 2.389 32.133 29.700 0.074 0.000 1.292 330 E HN 0.587 nan 8.360 nan 0.000 0.447 331 R N 0.324 120.836 120.500 0.020 0.000 2.652 331 R HA 0.420 4.760 4.340 -0.000 0.000 0.272 331 R C -0.355 175.840 176.300 -0.175 0.000 1.162 331 R CA 0.394 56.355 56.100 -0.231 0.000 1.199 331 R CB 0.448 30.620 30.300 -0.214 0.000 1.166 331 R HN 0.478 nan 8.270 nan 0.000 0.597 332 V N 0.000 119.771 119.914 -0.238 0.000 2.409 332 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 332 V CA 0.000 62.215 62.300 -0.142 0.000 1.235 332 V CB 0.000 31.773 31.823 -0.084 0.000 1.184 332 V HN 0.000 nan 8.190 nan 0.000 0.556