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 1in7_1_A DATA FIRST_RESID 17 DATA SEQUENCE QFLRPKSLDE FIGQENVKKK LSLALEAAKM RGEVLDHVLL AGPPGLGKTT DATA SEQUENCE LAHIIASELQ TNIHVTSGPV LVKQGDMAAI LTSLERGDVL FIDEIHRLNK DATA SEQUENCE AVEELLYSAI EDFQIXXXXX XXXXXXXXXX DIQPFTLVGA TTRSGLLSSP DATA SEQUENCE LRSAFGIILE LDFYTVKELK EIIKRAASLM DVEIEDAAAE MIAKRSRGTP DATA SEQUENCE RIAIRLTKRV RDMLTVVKAD RINTDIVLKT MEVLNIDDEG LDEFDRKILK DATA SEQUENCE TIIEIYRGGP VGLNALAASL GVEADTLSEV YEPYLLQAGF LARTPRGRIV DATA SEQUENCE TEKAYKHLKY EVP 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 17 Q HA 0.000 nan 4.340 nan 0.000 0.214 17 Q C 0.000 176.028 176.000 0.046 0.000 1.003 17 Q CA 0.000 55.831 55.803 0.046 0.000 1.022 17 Q CB 0.000 28.789 28.738 0.085 0.000 1.108 18 F N 0.541 120.472 119.950 -0.031 0.000 2.451 18 F HA 0.228 4.755 4.527 -0.000 0.000 0.299 18 F C 1.038 176.821 175.800 -0.029 0.000 1.101 18 F CA 0.648 58.632 58.000 -0.027 0.000 1.436 18 F CB -0.109 38.878 39.000 -0.022 0.000 1.074 18 F HN -0.037 nan 8.300 nan 0.000 0.553 19 L N 0.746 121.616 121.223 -0.589 0.000 2.653 19 L HA 0.251 4.591 4.340 -0.000 0.000 0.231 19 L C 0.754 177.486 176.870 -0.231 0.000 1.153 19 L CA -0.113 54.464 54.840 -0.439 0.000 0.933 19 L CB -0.321 41.382 42.059 -0.594 0.000 1.175 19 L HN 0.065 nan 8.230 nan 0.000 0.473 20 R N 1.711 122.118 120.500 -0.155 0.000 2.265 20 R HA 0.346 4.685 4.340 -0.000 0.000 0.319 20 R C -2.425 173.856 176.300 -0.032 0.000 1.006 20 R CA -1.663 54.381 56.100 -0.093 0.000 0.880 20 R CB 1.025 31.271 30.300 -0.090 0.000 1.077 20 R HN -0.171 nan 8.270 nan 0.000 0.454 21 P HA -0.013 nan 4.420 nan 0.000 0.264 21 P C -0.497 176.855 177.300 0.086 0.000 1.193 21 P CA 0.073 63.216 63.100 0.072 0.000 0.763 21 P CB 0.692 32.496 31.700 0.172 0.000 0.810 22 K N 0.622 121.062 120.400 0.067 0.000 2.367 22 K HA 0.158 4.477 4.320 -0.000 0.000 0.194 22 K C 0.611 177.246 176.600 0.059 0.000 1.027 22 K CA 0.500 56.819 56.287 0.054 0.000 1.075 22 K CB 0.139 32.661 32.500 0.038 0.000 0.845 22 K HN 0.598 nan 8.250 nan 0.000 0.529 23 S N -1.459 114.287 115.700 0.077 0.000 2.615 23 S HA 0.359 4.829 4.470 -0.000 0.000 0.269 23 S C 0.741 175.396 174.600 0.090 0.000 1.161 23 S CA -0.874 57.362 58.200 0.060 0.000 0.817 23 S CB 0.722 63.949 63.200 0.045 0.000 1.131 23 S HN -0.065 nan 8.310 nan 0.000 0.467 24 L N 0.724 121.975 121.223 0.047 0.000 2.131 24 L HA -0.083 4.257 4.340 -0.000 0.000 0.210 24 L C 1.653 178.595 176.870 0.119 0.000 1.092 24 L CA 1.378 56.254 54.840 0.061 0.000 0.759 24 L CB -0.623 41.431 42.059 -0.008 0.000 0.903 24 L HN 0.719 nan 8.230 nan 0.000 0.435 25 D N 0.152 120.601 120.400 0.082 0.000 2.263 25 D HA -0.162 4.477 4.640 -0.000 0.000 0.208 25 D C 1.548 177.901 176.300 0.089 0.000 0.971 25 D CA 1.102 55.146 54.000 0.074 0.000 0.867 25 D CB 0.072 40.901 40.800 0.049 0.000 0.929 25 D HN 0.525 nan 8.370 nan 0.000 0.492 26 E N -0.727 119.539 120.200 0.111 0.000 2.481 26 E HA 0.046 4.396 4.350 -0.000 0.000 0.198 26 E C -0.067 176.608 176.600 0.125 0.000 1.027 26 E CA -0.392 56.064 56.400 0.094 0.000 0.900 26 E CB 0.354 30.098 29.700 0.073 0.000 0.993 26 E HN 0.082 nan 8.360 nan 0.000 0.482 27 F N 2.142 122.107 119.950 0.025 0.000 2.368 27 F HA 0.263 4.790 4.527 -0.000 0.000 0.362 27 F C 0.088 175.929 175.800 0.068 0.000 1.137 27 F CA -0.584 57.443 58.000 0.043 0.000 1.161 27 F CB 0.230 39.257 39.000 0.045 0.000 1.265 27 F HN -0.196 nan 8.300 nan 0.000 0.530 28 I N 5.660 126.188 120.570 -0.070 0.000 2.575 28 I HA 0.367 4.537 4.170 -0.000 0.000 0.285 28 I C 0.998 177.207 176.117 0.153 0.000 1.085 28 I CA 0.467 61.785 61.300 0.029 0.000 1.403 28 I CB 0.169 38.150 38.000 -0.032 0.000 1.409 28 I HN 0.824 nan 8.210 nan 0.000 0.557 29 G N 4.511 113.421 108.800 0.183 0.000 2.698 29 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.233 29 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.233 29 G C -0.136 174.852 174.900 0.146 0.000 1.352 29 G CA -0.488 44.716 45.100 0.172 0.000 0.879 29 G HN 0.685 nan 8.290 nan 0.000 0.567 30 Q N -1.234 118.533 119.800 -0.055 0.000 2.453 30 Q HA -0.174 4.166 4.340 -0.000 0.000 0.294 30 Q C 1.535 177.550 176.000 0.025 0.000 1.295 30 Q CA 1.673 57.452 55.803 -0.041 0.000 0.853 30 Q CB -1.242 27.562 28.738 0.110 0.000 1.193 30 Q HN 0.822 nan 8.270 nan 0.000 0.461 31 E N 0.361 120.570 120.200 0.015 0.000 2.070 31 E HA -0.158 4.192 4.350 -0.000 0.000 0.197 31 E C 1.428 178.027 176.600 -0.002 0.000 1.004 31 E CA 1.103 57.515 56.400 0.020 0.000 0.805 31 E CB -0.033 29.676 29.700 0.016 0.000 0.744 31 E HN 0.475 nan 8.360 nan 0.000 0.451 32 N N 0.493 119.182 118.700 -0.018 0.000 2.120 32 N HA -0.116 4.624 4.740 -0.000 0.000 0.188 32 N C 2.061 177.552 175.510 -0.032 0.000 1.024 32 N CA 0.900 53.935 53.050 -0.024 0.000 0.852 32 N CB -0.436 38.033 38.487 -0.030 0.000 1.003 32 N HN 0.009 nan 8.380 nan 0.000 0.424 33 V N 1.694 121.583 119.914 -0.042 0.000 2.295 33 V HA -0.198 3.921 4.120 -0.000 0.000 0.246 33 V C 2.179 178.231 176.094 -0.069 0.000 1.049 33 V CA 1.507 63.772 62.300 -0.059 0.000 1.024 33 V CB -0.340 31.439 31.823 -0.073 0.000 0.648 33 V HN 0.316 nan 8.190 nan 0.000 0.447 34 K N -0.037 120.328 120.400 -0.058 0.000 2.057 34 K HA -0.192 4.128 4.320 -0.000 0.000 0.207 34 K C 2.233 178.809 176.600 -0.040 0.000 1.049 34 K CA 1.430 57.679 56.287 -0.063 0.000 0.931 34 K CB -0.222 32.271 32.500 -0.013 0.000 0.714 34 K HN 0.434 nan 8.250 nan 0.000 0.440 35 K N 1.077 121.463 120.400 -0.023 0.000 2.057 35 K HA -0.141 4.179 4.320 -0.000 0.000 0.207 35 K C 2.060 178.646 176.600 -0.023 0.000 1.049 35 K CA 1.404 57.681 56.287 -0.017 0.000 0.931 35 K CB -0.029 32.465 32.500 -0.010 0.000 0.714 35 K HN 0.083 nan 8.250 nan 0.000 0.440 36 K N 0.709 121.092 120.400 -0.028 0.000 2.002 36 K HA -0.147 4.173 4.320 -0.000 0.000 0.209 36 K C 2.123 178.704 176.600 -0.031 0.000 1.048 36 K CA 1.050 57.321 56.287 -0.026 0.000 0.930 36 K CB -0.228 32.256 32.500 -0.028 0.000 0.714 36 K HN -0.012 nan 8.250 nan 0.000 0.438 37 L N 1.018 122.214 121.223 -0.046 0.000 2.046 37 L HA -0.150 4.190 4.340 -0.000 0.000 0.208 37 L C 2.378 179.222 176.870 -0.042 0.000 1.077 37 L CA 1.639 56.449 54.840 -0.051 0.000 0.747 37 L CB -0.676 41.332 42.059 -0.086 0.000 0.896 37 L HN 0.080 nan 8.230 nan 0.000 0.432 38 S N -1.002 114.674 115.700 -0.041 0.000 2.368 38 S HA -0.190 4.280 4.470 -0.000 0.000 0.225 38 S C 2.014 176.602 174.600 -0.020 0.000 1.030 38 S CA 1.572 59.754 58.200 -0.029 0.000 0.999 38 S CB -0.536 62.651 63.200 -0.022 0.000 0.844 38 S HN 0.438 nan 8.310 nan 0.000 0.459 39 L N 1.989 123.201 121.223 -0.018 0.000 1.989 39 L HA 0.018 4.358 4.340 -0.000 0.000 0.211 39 L C 2.469 179.330 176.870 -0.015 0.000 1.071 39 L CA 2.481 57.312 54.840 -0.014 0.000 0.749 39 L CB -1.385 40.666 42.059 -0.013 0.000 0.890 39 L HN 0.311 nan 8.230 nan 0.000 0.431 40 A N -1.061 121.749 122.820 -0.017 0.000 1.930 40 A HA -0.135 4.185 4.320 -0.000 0.000 0.217 40 A C 2.224 179.798 177.584 -0.017 0.000 1.175 40 A CA 1.720 53.748 52.037 -0.016 0.000 0.627 40 A CB -0.891 18.100 19.000 -0.014 0.000 0.815 40 A HN 0.485 nan 8.150 nan 0.000 0.443 41 L N -0.235 120.977 121.223 -0.018 0.000 2.005 41 L HA -0.104 4.236 4.340 -0.000 0.000 0.207 41 L C 2.348 179.210 176.870 -0.013 0.000 1.072 41 L CA 2.583 57.413 54.840 -0.016 0.000 0.744 41 L CB -0.610 41.436 42.059 -0.022 0.000 0.895 41 L HN 0.470 nan 8.230 nan 0.000 0.433 42 E N -0.371 119.822 120.200 -0.013 0.000 2.077 42 E HA -0.196 4.153 4.350 -0.000 0.000 0.193 42 E C 2.103 178.697 176.600 -0.010 0.000 0.989 42 E CA 1.556 57.950 56.400 -0.010 0.000 0.800 42 E CB -0.364 29.331 29.700 -0.008 0.000 0.746 42 E HN 0.509 nan 8.360 nan 0.000 0.452 43 A N 0.852 123.665 122.820 -0.012 0.000 1.865 43 A HA -0.126 4.194 4.320 -0.000 0.000 0.217 43 A C 2.484 180.059 177.584 -0.015 0.000 1.191 43 A CA 2.452 54.481 52.037 -0.013 0.000 0.623 43 A CB -1.238 17.754 19.000 -0.014 0.000 0.826 43 A HN 0.399 nan 8.150 nan 0.000 0.444 44 A N -0.412 122.398 122.820 -0.017 0.000 1.940 44 A HA -0.181 4.139 4.320 -0.000 0.000 0.219 44 A C 2.108 179.683 177.584 -0.014 0.000 1.176 44 A CA 1.926 53.951 52.037 -0.019 0.000 0.631 44 A CB -0.422 18.565 19.000 -0.021 0.000 0.814 44 A HN 0.592 nan 8.150 nan 0.000 0.446 45 K N -0.880 119.514 120.400 -0.010 0.000 2.001 45 K HA -0.039 4.281 4.320 -0.000 0.000 0.208 45 K C 2.072 178.668 176.600 -0.008 0.000 1.048 45 K CA 1.692 57.975 56.287 -0.007 0.000 0.932 45 K CB -0.311 32.186 32.500 -0.004 0.000 0.715 45 K HN 0.473 nan 8.250 nan 0.000 0.437 46 M N 0.382 119.978 119.600 -0.008 0.000 2.202 46 M HA -0.167 4.312 4.480 -0.000 0.000 0.262 46 M C 1.767 178.061 176.300 -0.009 0.000 1.063 46 M CA 1.628 56.923 55.300 -0.008 0.000 1.097 46 M CB -0.118 32.478 32.600 -0.007 0.000 1.382 46 M HN 0.059 nan 8.290 nan 0.000 0.413 47 R N -0.288 120.204 120.500 -0.012 0.000 2.300 47 R HA 0.175 4.515 4.340 -0.000 0.000 0.199 47 R C 1.039 177.329 176.300 -0.016 0.000 0.920 47 R CA 0.457 56.549 56.100 -0.015 0.000 1.046 47 R CB 0.170 30.460 30.300 -0.017 0.000 0.984 47 R HN 0.519 nan 8.270 nan 0.000 0.493 48 G N 2.037 110.828 108.800 -0.015 0.000 2.249 48 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.273 48 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.273 48 G C -0.340 174.547 174.900 -0.022 0.000 1.036 48 G CA 0.359 45.449 45.100 -0.016 0.000 0.824 48 G HN 0.393 nan 8.290 nan 0.000 0.504 49 E N -1.219 118.966 120.200 -0.026 0.000 2.232 49 E HA 0.548 4.898 4.350 -0.000 0.000 0.265 49 E C 0.322 176.900 176.600 -0.036 0.000 1.001 49 E CA -1.103 55.275 56.400 -0.036 0.000 0.870 49 E CB 1.973 31.650 29.700 -0.038 0.000 1.175 49 E HN 0.059 nan 8.360 nan 0.000 0.407 50 V N 2.615 122.499 119.914 -0.050 0.000 2.521 50 V HA -0.010 4.110 4.120 -0.000 0.000 0.286 50 V C 0.176 176.232 176.094 -0.063 0.000 1.034 50 V CA -0.147 62.124 62.300 -0.049 0.000 1.045 50 V CB 0.415 32.197 31.823 -0.069 0.000 0.974 50 V HN 0.479 nan 8.190 nan 0.000 0.480 51 L N 5.298 126.495 121.223 -0.043 0.000 2.485 51 L HA 0.209 4.549 4.340 -0.000 0.000 0.275 51 L C 0.463 177.268 176.870 -0.109 0.000 1.207 51 L CA 0.471 55.281 54.840 -0.050 0.000 0.855 51 L CB 0.226 42.278 42.059 -0.011 0.000 1.114 51 L HN 0.608 nan 8.230 nan 0.000 0.485 52 D N 2.746 123.073 120.400 -0.122 0.000 2.400 52 D HA 0.023 4.663 4.640 -0.000 0.000 0.238 52 D C -0.047 176.175 176.300 -0.130 0.000 1.157 52 D CA 0.083 53.954 54.000 -0.215 0.000 0.889 52 D CB 0.246 40.974 40.800 -0.119 0.000 1.199 52 D HN 0.468 nan 8.370 nan 0.000 0.436 53 H N 0.056 119.125 119.070 -0.002 0.000 3.001 53 H HA 0.110 4.666 4.556 -0.000 0.000 0.334 53 H C -0.095 175.410 175.328 0.294 0.000 1.034 53 H CA 0.148 56.242 56.048 0.078 0.000 1.420 53 H CB 0.183 29.861 29.762 -0.139 0.000 1.405 53 H HN -0.068 nan 8.280 nan 0.000 0.593 54 V N 5.103 125.306 119.914 0.481 0.000 2.540 54 V HA 0.151 4.270 4.120 -0.000 0.000 0.302 54 V C -0.126 176.052 176.094 0.140 0.000 1.035 54 V CA -0.867 61.615 62.300 0.304 0.000 0.873 54 V CB 2.183 34.090 31.823 0.140 0.000 0.992 54 V HN 0.419 nan 8.190 nan 0.000 0.428 55 L N 6.189 127.279 121.223 -0.222 0.000 2.313 55 L HA 0.652 4.992 4.340 -0.000 0.000 0.283 55 L C -0.886 175.839 176.870 -0.241 0.000 1.013 55 L CA 0.012 54.494 54.840 -0.596 0.000 0.816 55 L CB 1.274 42.663 42.059 -1.117 0.000 1.236 55 L HN 0.560 nan 8.230 nan 0.000 0.419 56 L N 5.760 126.900 121.223 -0.139 0.000 2.287 56 L HA 0.855 5.195 4.340 -0.000 0.000 0.287 56 L C -0.236 176.597 176.870 -0.061 0.000 1.022 56 L CA -0.510 54.295 54.840 -0.059 0.000 0.814 56 L CB 1.536 43.607 42.059 0.021 0.000 1.217 56 L HN 0.803 nan 8.230 nan 0.000 0.420 57 A N 2.685 125.460 122.820 -0.074 0.000 2.374 57 A HA 0.987 5.307 4.320 -0.000 0.000 0.305 57 A C -0.192 177.347 177.584 -0.076 0.000 1.053 57 A CA -0.141 51.848 52.037 -0.079 0.000 0.726 57 A CB 1.841 20.777 19.000 -0.107 0.000 1.229 57 A HN 0.823 nan 8.150 nan 0.000 0.431 58 G N 1.290 110.044 108.800 -0.076 0.000 2.339 58 G HA2 0.480 4.440 3.960 -0.000 0.000 0.302 58 G HA3 0.480 4.440 3.960 -0.000 0.000 0.302 58 G C -3.603 171.241 174.900 -0.093 0.000 1.425 58 G CA -0.712 44.322 45.100 -0.109 0.000 0.899 58 G HN 0.546 nan 8.290 nan 0.000 0.619 59 P HA 0.185 nan 4.420 nan 0.000 0.269 59 P C -2.188 175.105 177.300 -0.012 0.000 1.211 59 P CA -0.516 62.533 63.100 -0.085 0.000 0.781 59 P CB 0.110 31.708 31.700 -0.171 0.000 0.877 60 P HA 0.020 nan 4.420 nan 0.000 0.271 60 P C 0.638 177.970 177.300 0.052 0.000 1.218 60 P CA 0.644 63.768 63.100 0.040 0.000 0.780 60 P CB 0.292 32.006 31.700 0.023 0.000 0.901 61 G N 1.819 110.651 108.800 0.052 0.000 2.159 61 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.256 61 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.256 61 G C 0.554 175.483 174.900 0.049 0.000 0.977 61 G CA 0.167 45.288 45.100 0.035 0.000 0.652 61 G HN 0.501 nan 8.290 nan 0.000 0.531 62 L N -0.072 121.219 121.223 0.113 0.000 2.607 62 L HA 0.439 4.778 4.340 -0.000 0.000 0.228 62 L C 1.989 179.042 176.870 0.304 0.000 1.123 62 L CA 0.724 55.705 54.840 0.235 0.000 0.890 62 L CB 0.045 42.241 42.059 0.228 0.000 1.103 62 L HN 0.992 nan 8.230 nan 0.000 0.468 63 G N 0.190 109.120 108.800 0.217 0.000 2.134 63 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.209 63 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.209 63 G C 0.898 175.969 174.900 0.284 0.000 0.993 63 G CA 0.220 45.517 45.100 0.328 0.000 0.669 63 G HN 0.303 nan 8.290 nan 0.000 0.519 64 K N -0.340 120.167 120.400 0.180 0.000 2.002 64 K HA -0.057 4.263 4.320 -0.000 0.000 0.209 64 K C 2.589 179.211 176.600 0.037 0.000 1.048 64 K CA 1.846 58.203 56.287 0.116 0.000 0.930 64 K CB -0.371 32.218 32.500 0.150 0.000 0.714 64 K HN 0.298 nan 8.250 nan 0.000 0.438 65 T N 0.937 115.544 114.554 0.088 0.000 2.720 65 T HA -0.145 4.205 4.350 -0.000 0.000 0.268 65 T C 1.936 176.613 174.700 -0.039 0.000 1.037 65 T CA 1.876 63.948 62.100 -0.047 0.000 1.144 65 T CB -0.399 68.573 68.868 0.174 0.000 0.864 65 T HN 0.296 nan 8.240 nan 0.000 0.444 66 T N 2.289 116.893 114.554 0.083 0.000 2.720 66 T HA 0.016 4.365 4.350 -0.000 0.000 0.268 66 T C 1.961 176.698 174.700 0.062 0.000 1.037 66 T CA 0.916 63.096 62.100 0.135 0.000 1.144 66 T CB -0.432 68.603 68.868 0.280 0.000 0.864 66 T HN 0.267 nan 8.240 nan 0.000 0.444 67 L N 0.617 121.818 121.223 -0.037 0.000 2.093 67 L HA -0.063 4.277 4.340 -0.000 0.000 0.208 67 L C 3.043 179.802 176.870 -0.184 0.000 1.085 67 L CA 1.050 55.773 54.840 -0.195 0.000 0.755 67 L CB -0.686 41.212 42.059 -0.270 0.000 0.904 67 L HN 0.243 nan 8.230 nan 0.000 0.435 68 A N -0.668 121.976 122.820 -0.294 0.000 1.883 68 A HA -0.258 4.062 4.320 -0.000 0.000 0.217 68 A C 2.157 179.535 177.584 -0.344 0.000 1.186 68 A CA 1.609 53.375 52.037 -0.452 0.000 0.624 68 A CB -0.858 17.401 19.000 -1.233 0.000 0.822 68 A HN 0.429 nan 8.150 nan 0.000 0.444 69 H N -0.697 118.222 119.070 -0.253 0.000 2.389 69 H HA -0.020 4.536 4.556 -0.000 0.000 0.299 69 H C 2.134 177.416 175.328 -0.076 0.000 1.081 69 H CA 1.659 57.630 56.048 -0.129 0.000 1.345 69 H CB -0.154 29.551 29.762 -0.096 0.000 1.393 69 H HN 0.480 nan 8.280 nan 0.000 0.520 70 I N 0.494 121.081 120.570 0.028 0.000 2.315 70 I HA -0.239 3.931 4.170 -0.000 0.000 0.248 70 I C 2.365 178.468 176.117 -0.024 0.000 1.117 70 I CA 0.842 62.143 61.300 0.001 0.000 1.404 70 I CB -0.162 37.817 38.000 -0.035 0.000 1.071 70 I HN 0.134 nan 8.210 nan 0.000 0.419 71 I N 0.783 121.321 120.570 -0.054 0.000 2.142 71 I HA -0.305 3.865 4.170 -0.000 0.000 0.240 71 I C 2.808 178.919 176.117 -0.011 0.000 1.078 71 I CA 1.533 62.810 61.300 -0.038 0.000 1.343 71 I CB -0.451 37.524 38.000 -0.041 0.000 1.046 71 I HN 0.175 nan 8.210 nan 0.000 0.405 72 A N -0.449 122.362 122.820 -0.014 0.000 1.902 72 A HA -0.241 4.078 4.320 -0.000 0.000 0.217 72 A C 2.479 180.074 177.584 0.019 0.000 1.181 72 A CA 2.198 54.241 52.037 0.010 0.000 0.623 72 A CB -0.823 18.175 19.000 -0.004 0.000 0.818 72 A HN 0.409 nan 8.150 nan 0.000 0.443 73 S N -0.859 114.854 115.700 0.022 0.000 2.382 73 S HA -0.151 4.319 4.470 -0.000 0.000 0.228 73 S C 1.909 176.520 174.600 0.019 0.000 1.027 73 S CA 1.510 59.727 58.200 0.028 0.000 0.991 73 S CB -0.318 62.905 63.200 0.039 0.000 0.823 73 S HN 0.547 nan 8.310 nan 0.000 0.469 74 E N 0.847 121.053 120.200 0.011 0.000 2.158 74 E HA 0.065 4.415 4.350 -0.000 0.000 0.191 74 E C 1.910 178.514 176.600 0.008 0.000 0.982 74 E CA 0.578 56.981 56.400 0.006 0.000 0.823 74 E CB -0.266 29.432 29.700 -0.003 0.000 0.766 74 E HN 0.534 nan 8.360 nan 0.000 0.468 75 L N 0.275 121.505 121.223 0.011 0.000 2.552 75 L HA -0.005 4.334 4.340 -0.000 0.000 0.227 75 L C 0.370 177.251 176.870 0.018 0.000 1.146 75 L CA 0.247 55.096 54.840 0.014 0.000 0.858 75 L CB -0.230 41.842 42.059 0.022 0.000 0.969 75 L HN 0.065 nan 8.230 nan 0.000 0.451 76 Q N 0.624 120.436 119.800 0.019 0.000 2.478 76 Q HA -0.179 4.160 4.340 -0.000 0.000 0.286 76 Q C 0.117 176.132 176.000 0.026 0.000 1.299 76 Q CA 0.752 56.567 55.803 0.020 0.000 0.826 76 Q CB -1.893 26.855 28.738 0.016 0.000 1.199 76 Q HN 0.666 nan 8.270 nan 0.000 0.451 77 T N -3.712 110.862 114.554 0.033 0.000 2.858 77 T HA 0.595 4.945 4.350 -0.000 0.000 0.285 77 T C -0.028 174.697 174.700 0.042 0.000 1.052 77 T CA -1.067 61.061 62.100 0.046 0.000 1.009 77 T CB 1.549 70.457 68.868 0.067 0.000 1.241 77 T HN 0.121 nan 8.240 nan 0.000 0.542 78 N N 0.387 119.117 118.700 0.051 0.000 2.509 78 N HA 0.455 5.195 4.740 -0.000 0.000 0.287 78 N C -0.969 174.548 175.510 0.011 0.000 1.121 78 N CA -0.489 52.559 53.050 -0.003 0.000 0.977 78 N CB 1.755 40.209 38.487 -0.055 0.000 1.167 78 N HN 0.712 nan 8.380 nan 0.000 0.476 79 I N 1.349 121.881 120.570 -0.064 0.000 2.404 79 I HA 0.216 4.386 4.170 -0.000 0.000 0.293 79 I C -0.604 175.447 176.117 -0.110 0.000 0.992 79 I CA -0.706 60.583 61.300 -0.018 0.000 1.149 79 I CB 0.841 38.779 38.000 -0.104 0.000 1.315 79 I HN 0.388 nan 8.210 nan 0.000 0.446 80 H N 6.909 126.009 119.070 0.050 0.000 2.595 80 H HA 0.319 4.875 4.556 -0.000 0.000 0.313 80 H C -0.749 174.632 175.328 0.088 0.000 1.023 80 H CA -0.699 55.379 56.048 0.050 0.000 1.218 80 H CB 1.631 31.401 29.762 0.012 0.000 1.403 80 H HN 0.301 nan 8.280 nan 0.000 0.477 81 V N 3.626 123.648 119.914 0.179 0.000 2.498 81 V HA 0.283 4.403 4.120 -0.000 0.000 0.279 81 V C 0.707 176.862 176.094 0.102 0.000 1.048 81 V CA 0.074 62.495 62.300 0.202 0.000 0.967 81 V CB 1.488 33.455 31.823 0.240 0.000 0.988 81 V HN 0.849 nan 8.190 nan 0.000 0.473 82 T N 2.690 117.251 114.554 0.010 0.000 2.693 82 T HA 0.647 4.996 4.350 -0.000 0.000 0.304 82 T C -1.093 173.524 174.700 -0.139 0.000 1.471 82 T CA 0.143 62.218 62.100 -0.041 0.000 0.993 82 T CB 1.906 70.757 68.868 -0.028 0.000 1.554 82 T HN 1.050 nan 8.240 nan 0.000 0.496 83 S N -0.460 115.175 115.700 -0.109 0.000 2.579 83 S HA 0.646 5.116 4.470 -0.000 0.000 0.272 83 S C 1.287 175.824 174.600 -0.105 0.000 1.141 83 S CA -0.103 58.015 58.200 -0.135 0.000 0.843 83 S CB 1.071 64.208 63.200 -0.104 0.000 1.122 83 S HN 1.241 nan 8.310 nan 0.000 0.468 84 G N 1.257 109.984 108.800 -0.121 0.000 2.491 84 G HA2 -0.094 3.866 3.960 -0.000 0.000 0.218 84 G HA3 -0.094 3.866 3.960 -0.000 0.000 0.218 84 G C -1.064 173.781 174.900 -0.091 0.000 1.180 84 G CA 1.293 46.326 45.100 -0.111 0.000 0.774 84 G HN 0.639 nan 8.290 nan 0.000 0.562 85 P HA -0.074 nan 4.420 nan 0.000 0.216 85 P C 2.131 179.404 177.300 -0.047 0.000 1.150 85 P CA 1.082 64.142 63.100 -0.065 0.000 0.843 85 P CB -0.107 31.559 31.700 -0.057 0.000 0.787 86 V N -0.557 119.330 119.914 -0.044 0.000 2.261 86 V HA -0.185 3.934 4.120 -0.000 0.000 0.246 86 V C 1.454 177.529 176.094 -0.031 0.000 1.047 86 V CA 1.208 63.489 62.300 -0.032 0.000 1.015 86 V CB -1.294 30.512 31.823 -0.028 0.000 0.642 86 V HN 0.069 nan 8.190 nan 0.000 0.446 87 L N 1.087 122.287 121.223 -0.038 0.000 2.623 87 L HA 0.048 4.388 4.340 -0.000 0.000 0.281 87 L C 0.994 177.845 176.870 -0.032 0.000 1.150 87 L CA -0.194 54.625 54.840 -0.034 0.000 0.965 87 L CB -0.044 41.991 42.059 -0.040 0.000 1.303 87 L HN 0.074 nan 8.230 nan 0.000 0.467 88 V N 2.516 122.415 119.914 -0.026 0.000 2.391 88 V HA -0.016 4.104 4.120 -0.000 0.000 0.237 88 V C 1.007 177.089 176.094 -0.020 0.000 1.046 88 V CA 0.824 63.110 62.300 -0.023 0.000 1.053 88 V CB -0.239 31.573 31.823 -0.018 0.000 0.704 88 V HN 0.796 nan 8.190 nan 0.000 0.475 89 K N 0.355 120.745 120.400 -0.017 0.000 2.123 89 K HA 0.381 4.701 4.320 -0.000 0.000 0.259 89 K C 0.412 177.002 176.600 -0.017 0.000 0.960 89 K CA -0.569 55.709 56.287 -0.015 0.000 0.872 89 K CB 1.709 34.201 32.500 -0.012 0.000 1.079 89 K HN 0.095 nan 8.250 nan 0.000 0.440 90 Q N 0.901 120.693 119.800 -0.015 0.000 2.268 90 Q HA -0.191 4.149 4.340 -0.000 0.000 0.210 90 Q C 1.855 177.844 176.000 -0.017 0.000 0.988 90 Q CA 1.899 57.693 55.803 -0.015 0.000 0.883 90 Q CB -0.438 28.294 28.738 -0.011 0.000 0.911 90 Q HN 1.009 nan 8.270 nan 0.000 0.430 91 G N 1.299 110.090 108.800 -0.015 0.000 2.422 91 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.218 91 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.218 91 G C 0.972 175.860 174.900 -0.020 0.000 1.146 91 G CA 0.978 46.068 45.100 -0.016 0.000 0.769 91 G HN 0.289 nan 8.290 nan 0.000 0.547 92 D N 0.279 120.666 120.400 -0.021 0.000 2.097 92 D HA -0.124 4.516 4.640 -0.000 0.000 0.195 92 D C 2.328 178.607 176.300 -0.035 0.000 0.989 92 D CA 1.247 55.233 54.000 -0.024 0.000 0.827 92 D CB -0.269 40.518 40.800 -0.022 0.000 0.966 92 D HN 0.287 nan 8.370 nan 0.000 0.456 93 M N 1.393 120.971 119.600 -0.037 0.000 2.159 93 M HA -0.064 4.416 4.480 -0.000 0.000 0.263 93 M C 1.923 178.185 176.300 -0.063 0.000 1.063 93 M CA 1.170 56.440 55.300 -0.051 0.000 1.110 93 M CB -0.346 32.230 32.600 -0.039 0.000 1.374 93 M HN -0.021 nan 8.290 nan 0.000 0.411 94 A N -0.200 122.592 122.820 -0.046 0.000 1.858 94 A HA 0.058 4.378 4.320 -0.000 0.000 0.216 94 A C 2.401 179.952 177.584 -0.056 0.000 1.190 94 A CA 2.101 54.111 52.037 -0.046 0.000 0.617 94 A CB -1.554 17.429 19.000 -0.028 0.000 0.827 94 A HN 0.631 nan 8.150 nan 0.000 0.443 95 A N -0.218 122.576 122.820 -0.044 0.000 1.948 95 A HA -0.131 4.189 4.320 -0.000 0.000 0.220 95 A C 2.111 179.658 177.584 -0.062 0.000 1.177 95 A CA 1.715 53.728 52.037 -0.040 0.000 0.636 95 A CB -0.631 18.355 19.000 -0.024 0.000 0.815 95 A HN 0.539 nan 8.150 nan 0.000 0.449 96 I N -0.821 119.698 120.570 -0.084 0.000 2.333 96 I HA -0.168 4.001 4.170 -0.000 0.000 0.246 96 I C 2.255 178.227 176.117 -0.242 0.000 1.106 96 I CA 0.772 61.993 61.300 -0.133 0.000 1.411 96 I CB -0.320 37.609 38.000 -0.118 0.000 1.082 96 I HN 0.253 nan 8.210 nan 0.000 0.420 97 L N 0.623 121.708 121.223 -0.230 0.000 2.131 97 L HA -0.192 4.148 4.340 -0.000 0.000 0.210 97 L C 2.709 179.445 176.870 -0.224 0.000 1.092 97 L CA 1.925 56.584 54.840 -0.302 0.000 0.759 97 L CB -0.878 41.059 42.059 -0.202 0.000 0.903 97 L HN 0.452 nan 8.230 nan 0.000 0.435 98 T N -4.640 109.831 114.554 -0.137 0.000 3.067 98 T HA -0.063 4.287 4.350 -0.000 0.000 0.261 98 T C 1.780 176.431 174.700 -0.082 0.000 1.110 98 T CA 0.753 62.803 62.100 -0.083 0.000 1.113 98 T CB -0.166 68.674 68.868 -0.046 0.000 0.917 98 T HN 0.364 nan 8.240 nan 0.000 0.499 99 S N 0.762 116.393 115.700 -0.114 0.000 2.593 99 S HA 0.313 4.783 4.470 -0.000 0.000 0.217 99 S C 0.533 175.067 174.600 -0.110 0.000 0.966 99 S CA -0.696 57.467 58.200 -0.063 0.000 0.914 99 S CB -0.796 62.402 63.200 -0.004 0.000 0.776 99 S HN 0.523 nan 8.310 nan 0.000 0.523 100 L N 2.257 123.329 121.223 -0.253 0.000 2.331 100 L HA 0.416 4.756 4.340 -0.000 0.000 0.278 100 L C 0.363 177.208 176.870 -0.041 0.000 1.106 100 L CA -0.190 54.486 54.840 -0.273 0.000 0.824 100 L CB 0.631 42.447 42.059 -0.404 0.000 1.142 100 L HN 0.280 nan 8.230 nan 0.000 0.443 101 E N 2.562 122.798 120.200 0.060 0.000 2.227 101 E HA 0.304 4.654 4.350 -0.000 0.000 0.268 101 E C -0.398 176.249 176.600 0.078 0.000 0.990 101 E CA -1.063 55.376 56.400 0.066 0.000 0.856 101 E CB 1.506 31.254 29.700 0.080 0.000 1.159 101 E HN 0.375 nan 8.360 nan 0.000 0.401 102 R N 0.575 121.103 120.500 0.048 0.000 2.494 102 R HA -0.076 4.264 4.340 -0.000 0.000 0.291 102 R C 0.731 177.066 176.300 0.057 0.000 0.953 102 R CA 1.509 57.630 56.100 0.035 0.000 1.098 102 R CB -0.388 29.908 30.300 -0.007 0.000 0.911 102 R HN 0.874 nan 8.270 nan 0.000 0.407 103 G N 3.020 111.866 108.800 0.077 0.000 2.176 103 G HA2 -0.258 3.701 3.960 -0.000 0.000 0.253 103 G HA3 -0.258 3.701 3.960 -0.000 0.000 0.253 103 G C -0.196 174.781 174.900 0.130 0.000 0.979 103 G CA 0.270 45.419 45.100 0.081 0.000 0.641 103 G HN 0.684 nan 8.290 nan 0.000 0.530 104 D N -0.241 120.265 120.400 0.177 0.000 2.368 104 D HA 0.455 5.095 4.640 -0.000 0.000 0.240 104 D C 0.581 177.045 176.300 0.273 0.000 1.169 104 D CA 0.067 54.199 54.000 0.221 0.000 0.906 104 D CB 1.472 42.433 40.800 0.267 0.000 1.187 104 D HN 0.146 nan 8.370 nan 0.000 0.435 105 V N 2.280 122.354 119.914 0.267 0.000 2.398 105 V HA 0.208 4.328 4.120 -0.000 0.000 0.286 105 V C -0.237 176.042 176.094 0.309 0.000 1.026 105 V CA -0.797 61.664 62.300 0.268 0.000 0.868 105 V CB 1.487 33.405 31.823 0.158 0.000 0.982 105 V HN 0.284 nan 8.190 nan 0.000 0.443 106 L N 6.904 128.323 121.223 0.328 0.000 2.287 106 L HA 0.525 4.865 4.340 -0.000 0.000 0.280 106 L C -0.817 176.227 176.870 0.290 0.000 1.055 106 L CA -0.050 54.925 54.840 0.225 0.000 0.863 106 L CB 0.506 42.617 42.059 0.087 0.000 1.245 106 L HN 0.526 nan 8.230 nan 0.000 0.432 107 F N 6.521 126.527 119.950 0.095 0.000 2.404 107 F HA 0.535 5.061 4.527 -0.000 0.000 0.358 107 F C -0.438 175.402 175.800 0.067 0.000 1.120 107 F CA -1.027 57.012 58.000 0.065 0.000 1.144 107 F CB 0.465 39.458 39.000 -0.012 0.000 1.133 107 F HN 0.326 nan 8.300 nan 0.000 0.495 108 I N 6.056 126.392 120.570 -0.390 0.000 2.405 108 I HA 0.152 4.322 4.170 -0.000 0.000 0.280 108 I C -0.528 175.214 176.117 -0.624 0.000 1.027 108 I CA -0.749 60.299 61.300 -0.419 0.000 1.161 108 I CB 1.006 38.937 38.000 -0.116 0.000 1.300 108 I HN 0.469 nan 8.210 nan 0.000 0.463 109 D N 5.415 125.343 120.400 -0.786 0.000 2.313 109 D HA 0.109 4.749 4.640 -0.000 0.000 0.247 109 D C 0.289 176.472 176.300 -0.196 0.000 1.094 109 D CA 0.410 54.114 54.000 -0.494 0.000 0.925 109 D CB 0.749 41.335 40.800 -0.356 0.000 1.188 109 D HN 0.535 nan 8.370 nan 0.000 0.430 110 E N 1.088 121.258 120.200 -0.050 0.000 2.360 110 E HA -0.273 4.077 4.350 -0.000 0.000 0.238 110 E C 1.036 177.564 176.600 -0.120 0.000 1.186 110 E CA 0.047 56.437 56.400 -0.018 0.000 0.719 110 E CB -1.422 28.223 29.700 -0.093 0.000 1.236 110 E HN 0.558 nan 8.360 nan 0.000 0.386 111 I N 1.116 121.687 120.570 0.002 0.000 2.335 111 I HA -0.288 3.882 4.170 -0.000 0.000 0.251 111 I C 2.525 178.650 176.117 0.013 0.000 1.129 111 I CA 1.885 63.188 61.300 0.004 0.000 1.402 111 I CB -0.120 37.925 38.000 0.075 0.000 1.069 111 I HN 0.434 nan 8.210 nan 0.000 0.424 112 H N 0.799 119.868 119.070 -0.002 0.000 2.545 112 H HA -0.062 4.494 4.556 -0.000 0.000 0.282 112 H C 1.260 176.587 175.328 -0.002 0.000 1.020 112 H CA 0.522 56.572 56.048 0.004 0.000 1.243 112 H CB -0.685 29.076 29.762 -0.001 0.000 1.377 112 H HN 0.412 nan 8.280 nan 0.000 0.581 113 R N 0.809 120.986 120.500 -0.539 0.000 2.391 113 R HA 0.297 4.637 4.340 -0.000 0.000 0.249 113 R C -0.016 176.184 176.300 -0.167 0.000 0.957 113 R CA -0.215 55.668 56.100 -0.363 0.000 1.093 113 R CB 0.332 30.392 30.300 -0.400 0.000 1.156 113 R HN 0.191 nan 8.270 nan 0.000 0.526 114 L N 2.721 123.879 121.223 -0.109 0.000 2.331 114 L HA 0.114 4.454 4.340 -0.000 0.000 0.278 114 L C 0.206 177.050 176.870 -0.044 0.000 1.106 114 L CA -0.683 54.120 54.840 -0.062 0.000 0.824 114 L CB 0.651 42.690 42.059 -0.033 0.000 1.142 114 L HN 0.235 nan 8.230 nan 0.000 0.443 115 N N 3.322 121.998 118.700 -0.039 0.000 2.444 115 N HA 0.005 4.744 4.740 -0.000 0.000 0.255 115 N C 0.832 176.328 175.510 -0.025 0.000 1.255 115 N CA -0.660 52.372 53.050 -0.030 0.000 0.933 115 N CB 0.517 38.988 38.487 -0.027 0.000 1.143 115 N HN 0.489 nan 8.380 nan 0.000 0.453 116 K N 0.212 120.598 120.400 -0.023 0.000 2.160 116 K HA -0.226 4.093 4.320 -0.000 0.000 0.206 116 K C 1.394 177.982 176.600 -0.020 0.000 1.047 116 K CA 1.668 57.939 56.287 -0.025 0.000 0.930 116 K CB -1.147 31.337 32.500 -0.026 0.000 0.720 116 K HN 0.617 nan 8.250 nan 0.000 0.450 117 A N 2.467 125.276 122.820 -0.017 0.000 1.829 117 A HA -0.150 4.170 4.320 -0.000 0.000 0.216 117 A C 2.625 180.203 177.584 -0.010 0.000 1.207 117 A CA 2.952 54.981 52.037 -0.013 0.000 0.622 117 A CB -1.153 17.838 19.000 -0.014 0.000 0.846 117 A HN 0.325 nan 8.150 nan 0.000 0.447 118 V N -2.110 117.796 119.914 -0.014 0.000 2.720 118 V HA -0.191 3.929 4.120 -0.000 0.000 0.256 118 V C 2.154 178.246 176.094 -0.003 0.000 1.082 118 V CA 2.432 64.724 62.300 -0.012 0.000 1.101 118 V CB -0.848 30.963 31.823 -0.021 0.000 0.693 118 V HN 0.592 nan 8.190 nan 0.000 0.479 119 E N 0.974 121.172 120.200 -0.005 0.000 2.031 119 E HA -0.237 4.112 4.350 -0.000 0.000 0.193 119 E C 2.265 178.880 176.600 0.026 0.000 0.994 119 E CA 1.957 58.359 56.400 0.004 0.000 0.800 119 E CB -0.215 29.476 29.700 -0.016 0.000 0.752 119 E HN 0.732 nan 8.360 nan 0.000 0.447 120 E N 0.771 120.978 120.200 0.013 0.000 2.085 120 E HA -0.201 4.149 4.350 -0.000 0.000 0.194 120 E C 2.262 178.904 176.600 0.069 0.000 0.994 120 E CA 0.641 57.065 56.400 0.040 0.000 0.801 120 E CB -0.534 29.175 29.700 0.014 0.000 0.743 120 E HN 0.209 nan 8.360 nan 0.000 0.453 121 L N 0.892 122.135 121.223 0.034 0.000 2.083 121 L HA -0.145 4.195 4.340 -0.000 0.000 0.209 121 L C 2.322 179.208 176.870 0.027 0.000 1.083 121 L CA 1.177 56.030 54.840 0.022 0.000 0.752 121 L CB -0.522 41.539 42.059 0.003 0.000 0.899 121 L HN 0.114 nan 8.230 nan 0.000 0.433 122 L N -1.920 119.325 121.223 0.037 0.000 2.072 122 L HA -0.190 4.150 4.340 -0.000 0.000 0.205 122 L C 2.322 179.216 176.870 0.040 0.000 1.079 122 L CA 1.644 56.507 54.840 0.039 0.000 0.752 122 L CB -0.927 41.153 42.059 0.036 0.000 0.906 122 L HN 0.371 nan 8.230 nan 0.000 0.436 123 Y N -0.550 119.704 120.300 -0.077 0.000 2.224 123 Y HA -0.222 4.328 4.550 -0.000 0.000 0.289 123 Y C 2.878 178.709 175.900 -0.115 0.000 1.146 123 Y CA 1.687 59.720 58.100 -0.112 0.000 1.182 123 Y CB -0.462 37.946 38.460 -0.087 0.000 0.983 123 Y HN 0.345 nan 8.280 nan 0.000 0.524 124 S N -0.454 115.228 115.700 -0.030 0.000 2.474 124 S HA -0.090 4.380 4.470 -0.000 0.000 0.235 124 S C 2.010 176.514 174.600 -0.160 0.000 0.997 124 S CA 0.821 58.962 58.200 -0.099 0.000 0.949 124 S CB -0.546 62.644 63.200 -0.016 0.000 0.766 124 S HN 0.533 nan 8.310 nan 0.000 0.517 125 A N 0.135 122.885 122.820 -0.116 0.000 2.208 125 A HA 0.346 4.666 4.320 -0.000 0.000 0.209 125 A C 1.760 179.154 177.584 -0.316 0.000 1.161 125 A CA 0.310 52.313 52.037 -0.056 0.000 0.782 125 A CB -0.243 18.878 19.000 0.201 0.000 0.816 125 A HN 0.623 nan 8.150 nan 0.000 0.477 126 I N -1.808 118.491 120.570 -0.451 0.000 2.947 126 I HA 0.016 4.186 4.170 -0.000 0.000 0.263 126 I C 2.127 177.875 176.117 -0.615 0.000 1.130 126 I CA 0.779 61.736 61.300 -0.572 0.000 1.448 126 I CB 0.027 37.670 38.000 -0.595 0.000 1.222 126 I HN 0.258 nan 8.210 nan 0.000 0.453 127 E N 1.002 120.825 120.200 -0.628 0.000 2.409 127 E HA -0.126 4.223 4.350 -0.000 0.000 0.198 127 E C 0.161 176.528 176.600 -0.387 0.000 1.024 127 E CA 0.945 57.049 56.400 -0.494 0.000 0.861 127 E CB 0.142 29.543 29.700 -0.500 0.000 0.788 127 E HN 0.482 nan 8.360 nan 0.000 0.521 128 D N -2.963 117.146 120.400 -0.486 0.000 3.309 128 D HA 0.252 4.892 4.640 -0.000 0.000 0.335 128 D C -1.317 174.593 176.300 -0.649 0.000 1.393 128 D CA -0.623 53.143 54.000 -0.390 0.000 0.963 128 D CB 0.109 40.811 40.800 -0.164 0.000 1.431 128 D HN -0.030 nan 8.370 nan 0.000 0.583 129 F N 0.754 120.700 119.950 -0.007 0.000 2.505 129 F HA 0.361 4.888 4.527 -0.000 0.000 0.383 129 F C -0.369 175.450 175.800 0.032 0.000 1.509 129 F CA -0.329 57.690 58.000 0.032 0.000 1.101 129 F CB 1.017 40.033 39.000 0.027 0.000 1.367 129 F HN 0.158 nan 8.300 nan 0.000 0.523 130 Q N 0.839 120.714 119.800 0.125 0.000 2.647 130 Q HA 0.499 4.839 4.340 -0.000 0.000 0.283 130 Q C -1.423 174.600 176.000 0.038 0.000 0.943 130 Q CA -0.562 55.291 55.803 0.084 0.000 0.813 130 Q CB 2.464 31.244 28.738 0.071 0.000 1.477 130 Q HN 0.273 nan 8.270 nan 0.000 0.393 148 I N 1.648 122.296 120.570 0.129 0.000 2.436 148 I HA 0.130 4.300 4.170 -0.000 0.000 0.289 148 I C 0.218 176.445 176.117 0.183 0.000 1.010 148 I CA -0.873 60.518 61.300 0.153 0.000 1.098 148 I CB 1.860 39.992 38.000 0.220 0.000 1.266 148 I HN -0.005 nan 8.210 nan 0.000 0.434 149 Q N 5.957 125.818 119.800 0.100 0.000 2.330 149 Q HA 0.158 4.498 4.340 -0.000 0.000 0.279 149 Q C -2.280 173.794 176.000 0.122 0.000 1.024 149 Q CA -1.476 54.354 55.803 0.045 0.000 0.900 149 Q CB 0.139 28.896 28.738 0.032 0.000 1.221 149 Q HN 0.264 nan 8.270 nan 0.000 0.396 150 P HA -0.073 nan 4.420 nan 0.000 0.261 150 P C -0.930 176.449 177.300 0.132 0.000 1.183 150 P CA 0.646 63.585 63.100 -0.268 0.000 0.761 150 P CB 0.036 31.413 31.700 -0.538 0.000 0.785 151 F N -0.139 119.904 119.950 0.155 0.000 2.675 151 F HA 0.729 5.256 4.527 -0.000 0.000 0.324 151 F C -0.819 175.108 175.800 0.210 0.000 1.106 151 F CA -1.020 57.063 58.000 0.138 0.000 0.970 151 F CB 0.986 40.050 39.000 0.106 0.000 1.385 151 F HN -0.083 nan 8.300 nan 0.000 0.489 152 T N 3.139 117.832 114.554 0.232 0.000 2.758 152 T HA 0.485 4.834 4.350 -0.000 0.000 0.285 152 T C -1.059 173.873 174.700 0.387 0.000 0.981 152 T CA -0.339 61.875 62.100 0.191 0.000 0.965 152 T CB 1.085 70.043 68.868 0.150 0.000 0.927 152 T HN 0.700 nan 8.240 nan 0.000 0.448 153 L N 5.900 127.355 121.223 0.386 0.000 2.265 153 L HA 0.600 4.940 4.340 -0.000 0.000 0.288 153 L C -0.875 176.243 176.870 0.413 0.000 1.058 153 L CA -0.149 54.911 54.840 0.366 0.000 0.809 153 L CB 0.607 42.689 42.059 0.038 0.000 1.179 153 L HN 0.394 nan 8.230 nan 0.000 0.429 154 V N 5.785 125.940 119.914 0.403 0.000 2.350 154 V HA 0.711 4.830 4.120 -0.000 0.000 0.285 154 V C 0.658 177.005 176.094 0.422 0.000 1.014 154 V CA -0.246 62.294 62.300 0.400 0.000 0.831 154 V CB 0.997 33.020 31.823 0.333 0.000 1.000 154 V HN 0.939 nan 8.190 nan 0.000 0.433 155 G N 3.222 112.211 108.800 0.315 0.000 2.434 155 G HA2 0.795 4.755 3.960 -0.000 0.000 0.330 155 G HA3 0.795 4.755 3.960 -0.000 0.000 0.330 155 G C -0.698 174.269 174.900 0.111 0.000 1.155 155 G CA -0.319 44.881 45.100 0.166 0.000 0.917 155 G HN 1.075 nan 8.290 nan 0.000 0.493 156 A N 0.088 122.953 122.820 0.075 0.000 2.414 156 A HA 0.893 5.212 4.320 -0.000 0.000 0.306 156 A C -0.378 177.246 177.584 0.066 0.000 1.054 156 A CA -0.512 51.599 52.037 0.124 0.000 0.724 156 A CB 2.213 21.404 19.000 0.318 0.000 1.267 156 A HN 1.280 nan 8.150 nan 0.000 0.418 157 T N -0.576 114.003 114.554 0.041 0.000 2.840 157 T HA 0.468 4.818 4.350 -0.000 0.000 0.317 157 T C 1.052 175.724 174.700 -0.048 0.000 1.401 157 T CA 0.482 62.596 62.100 0.025 0.000 1.028 157 T CB 1.132 69.982 68.868 -0.030 0.000 1.317 157 T HN 1.361 nan 8.240 nan 0.000 0.495 158 T N 0.836 115.336 114.554 -0.090 0.000 2.985 158 T HA 0.223 4.573 4.350 -0.000 0.000 0.266 158 T C 0.842 175.469 174.700 -0.122 0.000 1.076 158 T CA 0.514 62.566 62.100 -0.081 0.000 1.135 158 T CB -0.013 68.824 68.868 -0.053 0.000 0.890 158 T HN 0.505 nan 8.240 nan 0.000 0.480 159 R N 0.818 121.204 120.500 -0.190 0.000 2.531 159 R HA 0.363 4.703 4.340 -0.000 0.000 0.293 159 R C 1.238 177.439 176.300 -0.166 0.000 1.124 159 R CA 0.238 56.243 56.100 -0.159 0.000 0.945 159 R CB 1.240 31.453 30.300 -0.145 0.000 1.195 159 R HN 0.242 nan 8.270 nan 0.000 0.433 160 S N 1.602 117.229 115.700 -0.122 0.000 2.402 160 S HA -0.163 4.307 4.470 -0.000 0.000 0.233 160 S C 1.785 176.340 174.600 -0.075 0.000 1.030 160 S CA 1.404 59.540 58.200 -0.106 0.000 1.003 160 S CB -0.204 62.939 63.200 -0.095 0.000 0.813 160 S HN 0.780 nan 8.310 nan 0.000 0.477 161 G N 1.285 110.044 108.800 -0.069 0.000 2.498 161 G HA2 0.040 3.999 3.960 -0.000 0.000 0.219 161 G HA3 0.040 3.999 3.960 -0.000 0.000 0.219 161 G C 1.304 176.180 174.900 -0.040 0.000 1.119 161 G CA 0.605 45.679 45.100 -0.043 0.000 0.766 161 G HN 0.551 nan 8.290 nan 0.000 0.552 162 L N -0.457 120.717 121.223 -0.081 0.000 2.362 162 L HA 0.119 4.459 4.340 -0.000 0.000 0.219 162 L C 0.801 177.694 176.870 0.038 0.000 1.134 162 L CA -0.348 54.454 54.840 -0.062 0.000 0.807 162 L CB -0.283 41.614 42.059 -0.271 0.000 0.927 162 L HN 0.103 nan 8.230 nan 0.000 0.447 163 L N -0.479 120.767 121.223 0.038 0.000 2.436 163 L HA 0.077 4.417 4.340 -0.000 0.000 0.265 163 L C 0.961 177.865 176.870 0.056 0.000 1.168 163 L CA 0.418 55.309 54.840 0.085 0.000 0.815 163 L CB 0.919 43.040 42.059 0.103 0.000 1.109 163 L HN 0.050 nan 8.230 nan 0.000 0.462 164 S N 0.333 116.062 115.700 0.048 0.000 2.585 164 S HA 0.116 4.586 4.470 -0.000 0.000 0.273 164 S C 1.218 175.823 174.600 0.009 0.000 1.339 164 S CA -0.134 58.072 58.200 0.010 0.000 1.028 164 S CB 0.865 64.050 63.200 -0.026 0.000 0.906 164 S HN 0.575 nan 8.310 nan 0.000 0.528 165 S N 3.266 118.961 115.700 -0.008 0.000 2.365 165 S HA -0.062 4.407 4.470 -0.000 0.000 0.225 165 S C -0.865 173.729 174.600 -0.009 0.000 1.039 165 S CA 1.855 60.054 58.200 -0.002 0.000 1.033 165 S CB -1.659 61.534 63.200 -0.012 0.000 0.887 165 S HN 0.716 nan 8.310 nan 0.000 0.447 166 P HA -0.072 nan 4.420 nan 0.000 0.213 166 P C 1.700 178.957 177.300 -0.072 0.000 1.170 166 P CA 0.626 63.630 63.100 -0.161 0.000 0.898 166 P CB -0.089 31.373 31.700 -0.397 0.000 0.787 167 L N -0.179 121.000 121.223 -0.072 0.000 2.042 167 L HA -0.144 4.196 4.340 -0.000 0.000 0.210 167 L C 2.525 179.516 176.870 0.201 0.000 1.076 167 L CA 1.851 56.737 54.840 0.077 0.000 0.749 167 L CB -1.015 41.099 42.059 0.092 0.000 0.893 167 L HN -0.214 nan 8.230 nan 0.000 0.432 168 R N -1.018 119.616 120.500 0.222 0.000 2.083 168 R HA -0.162 4.178 4.340 -0.000 0.000 0.237 168 R C 2.160 178.640 176.300 0.299 0.000 1.137 168 R CA 1.832 58.121 56.100 0.314 0.000 0.951 168 R CB -0.314 30.078 30.300 0.153 0.000 0.851 168 R HN 0.448 nan 8.270 nan 0.000 0.434 169 S N 0.250 116.051 115.700 0.170 0.000 2.442 169 S HA -0.082 4.388 4.470 -0.000 0.000 0.236 169 S C 1.755 176.428 174.600 0.122 0.000 1.007 169 S CA 0.927 59.206 58.200 0.133 0.000 0.965 169 S CB -0.003 63.253 63.200 0.093 0.000 0.773 169 S HN 0.550 nan 8.310 nan 0.000 0.504 170 A N 0.406 123.282 122.820 0.094 0.000 2.172 170 A HA 0.175 4.495 4.320 -0.000 0.000 0.216 170 A C 0.387 177.890 177.584 -0.135 0.000 1.154 170 A CA 0.422 52.430 52.037 -0.048 0.000 0.701 170 A CB -0.436 18.485 19.000 -0.133 0.000 0.789 170 A HN 0.397 nan 8.150 nan 0.000 0.465 171 F N -0.614 119.393 119.950 0.094 0.000 2.424 171 F HA 0.446 4.973 4.527 -0.000 0.000 0.356 171 F C 1.613 177.453 175.800 0.067 0.000 1.110 171 F CA 0.132 58.192 58.000 0.101 0.000 1.161 171 F CB 1.502 40.548 39.000 0.076 0.000 1.115 171 F HN 0.069 nan 8.300 nan 0.000 0.507 172 G N 4.194 113.121 108.800 0.213 0.000 2.494 172 G HA2 0.098 4.058 3.960 -0.000 0.000 0.216 172 G HA3 0.098 4.058 3.960 -0.000 0.000 0.216 172 G C 0.407 175.371 174.900 0.106 0.000 1.140 172 G CA 0.214 45.379 45.100 0.107 0.000 0.801 172 G HN 0.501 nan 8.290 nan 0.000 0.536 173 I N 1.113 121.773 120.570 0.151 0.000 2.439 173 I HA 0.403 4.573 4.170 -0.000 0.000 0.285 173 I C -1.083 175.076 176.117 0.071 0.000 1.021 173 I CA -0.584 60.769 61.300 0.089 0.000 1.091 173 I CB 2.342 40.380 38.000 0.062 0.000 1.242 173 I HN -0.142 nan 8.210 nan 0.000 0.439 174 I N 7.230 127.812 120.570 0.021 0.000 2.382 174 I HA 0.397 4.567 4.170 -0.000 0.000 0.286 174 I C -0.671 175.416 176.117 -0.049 0.000 1.002 174 I CA -0.551 60.725 61.300 -0.040 0.000 1.135 174 I CB 1.538 39.517 38.000 -0.035 0.000 1.288 174 I HN 0.328 nan 8.210 nan 0.000 0.448 175 L N 6.432 127.613 121.223 -0.070 0.000 2.294 175 L HA 0.422 4.762 4.340 -0.000 0.000 0.283 175 L C -0.143 176.684 176.870 -0.072 0.000 1.015 175 L CA -0.648 54.153 54.840 -0.065 0.000 0.831 175 L CB 1.021 43.040 42.059 -0.066 0.000 1.217 175 L HN 0.483 nan 8.230 nan 0.000 0.420 176 E N 4.441 124.600 120.200 -0.069 0.000 2.130 176 E HA 0.347 4.697 4.350 -0.000 0.000 0.284 176 E C -0.842 175.707 176.600 -0.085 0.000 1.018 176 E CA -0.692 55.662 56.400 -0.077 0.000 0.817 176 E CB 2.114 31.771 29.700 -0.070 0.000 1.078 176 E HN 0.311 nan 8.360 nan 0.000 0.396 177 L N 4.062 125.231 121.223 -0.091 0.000 2.275 177 L HA 0.231 4.571 4.340 -0.000 0.000 0.288 177 L C 0.537 177.305 176.870 -0.170 0.000 1.046 177 L CA -0.032 54.745 54.840 -0.106 0.000 0.805 177 L CB 0.734 42.766 42.059 -0.045 0.000 1.193 177 L HN 0.268 nan 8.230 nan 0.000 0.426 178 D N 1.747 122.032 120.400 -0.191 0.000 2.442 178 D HA 0.359 4.999 4.640 -0.000 0.000 0.254 178 D C -0.122 176.057 176.300 -0.202 0.000 1.069 178 D CA -0.436 53.433 54.000 -0.219 0.000 1.017 178 D CB 1.024 41.759 40.800 -0.107 0.000 1.172 178 D HN 0.087 nan 8.370 nan 0.000 0.561 179 F N 0.261 120.246 119.950 0.060 0.000 2.545 179 F HA 0.005 4.532 4.527 -0.000 0.000 0.348 179 F C 0.844 176.709 175.800 0.109 0.000 1.163 179 F CA 0.042 58.138 58.000 0.159 0.000 1.331 179 F CB 0.261 39.386 39.000 0.210 0.000 1.138 179 F HN 0.157 nan 8.300 nan 0.000 0.602 180 Y N 0.218 120.671 120.300 0.256 0.000 2.300 180 Y HA 0.243 4.793 4.550 -0.000 0.000 0.328 180 Y C 0.953 176.927 175.900 0.123 0.000 1.270 180 Y CA -1.149 57.031 58.100 0.134 0.000 1.352 180 Y CB 0.463 38.966 38.460 0.070 0.000 1.286 180 Y HN 0.581 nan 8.280 nan 0.000 0.536 181 T N -2.503 112.187 114.554 0.227 0.000 2.788 181 T HA 0.195 4.545 4.350 -0.000 0.000 0.287 181 T C 1.116 175.893 174.700 0.128 0.000 1.007 181 T CA -0.698 61.490 62.100 0.146 0.000 1.005 181 T CB 0.725 69.650 68.868 0.095 0.000 1.012 181 T HN 0.393 nan 8.240 nan 0.000 0.530 182 V N 1.259 121.224 119.914 0.086 0.000 2.407 182 V HA -0.108 4.012 4.120 -0.000 0.000 0.248 182 V C 2.850 178.971 176.094 0.045 0.000 1.055 182 V CA 2.117 64.451 62.300 0.056 0.000 1.049 182 V CB -0.916 30.933 31.823 0.042 0.000 0.662 182 V HN 1.007 nan 8.190 nan 0.000 0.455 183 K N 0.108 120.538 120.400 0.049 0.000 2.057 183 K HA -0.224 4.096 4.320 -0.000 0.000 0.207 183 K C 2.101 178.727 176.600 0.044 0.000 1.049 183 K CA 1.854 58.165 56.287 0.039 0.000 0.931 183 K CB -0.085 32.437 32.500 0.038 0.000 0.714 183 K HN 0.576 nan 8.250 nan 0.000 0.440 184 E N 0.590 120.836 120.200 0.076 0.000 2.072 184 E HA -0.167 4.183 4.350 -0.000 0.000 0.191 184 E C 2.089 178.712 176.600 0.039 0.000 0.985 184 E CA 1.210 57.668 56.400 0.096 0.000 0.801 184 E CB -0.053 29.776 29.700 0.215 0.000 0.750 184 E HN 0.278 nan 8.360 nan 0.000 0.452 185 L N 1.000 122.240 121.223 0.029 0.000 2.083 185 L HA -0.185 4.155 4.340 -0.000 0.000 0.209 185 L C 2.596 179.436 176.870 -0.051 0.000 1.083 185 L CA 1.120 55.929 54.840 -0.052 0.000 0.752 185 L CB -0.336 41.699 42.059 -0.040 0.000 0.899 185 L HN 0.053 nan 8.230 nan 0.000 0.433 186 K N 0.597 120.986 120.400 -0.019 0.000 2.097 186 K HA -0.208 4.112 4.320 -0.000 0.000 0.206 186 K C 1.889 178.474 176.600 -0.025 0.000 1.049 186 K CA 1.498 57.773 56.287 -0.020 0.000 0.933 186 K CB 0.063 32.560 32.500 -0.004 0.000 0.717 186 K HN 0.349 nan 8.250 nan 0.000 0.442 187 E N 0.406 120.594 120.200 -0.019 0.000 2.077 187 E HA -0.172 4.178 4.350 -0.000 0.000 0.193 187 E C 2.022 178.593 176.600 -0.048 0.000 0.989 187 E CA 1.368 57.755 56.400 -0.022 0.000 0.800 187 E CB -0.087 29.609 29.700 -0.006 0.000 0.746 187 E HN 0.352 nan 8.360 nan 0.000 0.452 188 I N 0.818 121.340 120.570 -0.080 0.000 2.394 188 I HA -0.245 3.925 4.170 -0.000 0.000 0.251 188 I C 2.205 178.260 176.117 -0.104 0.000 1.136 188 I CA 0.909 62.134 61.300 -0.124 0.000 1.425 188 I CB -0.113 37.763 38.000 -0.207 0.000 1.079 188 I HN 0.103 nan 8.210 nan 0.000 0.425 189 I N 0.595 121.115 120.570 -0.084 0.000 2.202 189 I HA -0.269 3.901 4.170 -0.000 0.000 0.242 189 I C 2.432 178.522 176.117 -0.045 0.000 1.091 189 I CA 1.423 62.683 61.300 -0.066 0.000 1.368 189 I CB -0.341 37.626 38.000 -0.054 0.000 1.058 189 I HN 0.100 nan 8.210 nan 0.000 0.410 190 K N 0.375 120.754 120.400 -0.033 0.000 2.097 190 K HA -0.216 4.104 4.320 -0.000 0.000 0.206 190 K C 2.253 178.843 176.600 -0.018 0.000 1.049 190 K CA 1.226 57.502 56.287 -0.019 0.000 0.933 190 K CB -0.248 32.244 32.500 -0.013 0.000 0.717 190 K HN 0.251 nan 8.250 nan 0.000 0.442 191 R N 0.945 121.427 120.500 -0.029 0.000 2.075 191 R HA -0.099 4.240 4.340 -0.000 0.000 0.232 191 R C 2.199 178.484 176.300 -0.025 0.000 1.126 191 R CA 1.364 57.448 56.100 -0.026 0.000 0.963 191 R CB -0.170 30.105 30.300 -0.043 0.000 0.858 191 R HN 0.173 nan 8.270 nan 0.000 0.435 192 A N 0.637 123.428 122.820 -0.048 0.000 1.930 192 A HA -0.001 4.319 4.320 -0.000 0.000 0.217 192 A C 2.325 179.909 177.584 0.001 0.000 1.175 192 A CA 1.371 53.377 52.037 -0.051 0.000 0.627 192 A CB -0.626 18.318 19.000 -0.093 0.000 0.815 192 A HN 0.532 nan 8.150 nan 0.000 0.443 193 A N -0.627 122.191 122.820 -0.003 0.000 1.877 193 A HA -0.117 4.203 4.320 -0.000 0.000 0.216 193 A C 2.491 180.092 177.584 0.029 0.000 1.186 193 A CA 2.167 54.212 52.037 0.014 0.000 0.620 193 A CB -1.016 17.986 19.000 0.002 0.000 0.822 193 A HN 0.579 nan 8.150 nan 0.000 0.443 194 S N -0.450 115.264 115.700 0.023 0.000 2.368 194 S HA -0.102 4.367 4.470 -0.000 0.000 0.225 194 S C 1.879 176.510 174.600 0.051 0.000 1.030 194 S CA 1.507 59.724 58.200 0.029 0.000 0.999 194 S CB -0.492 62.720 63.200 0.020 0.000 0.844 194 S HN 0.478 nan 8.310 nan 0.000 0.459 195 L N 0.417 121.689 121.223 0.081 0.000 2.291 195 L HA 0.102 4.442 4.340 -0.000 0.000 0.214 195 L C 2.101 179.089 176.870 0.196 0.000 1.120 195 L CA 0.815 55.746 54.840 0.152 0.000 0.799 195 L CB -0.313 41.877 42.059 0.218 0.000 0.925 195 L HN 0.378 nan 8.230 nan 0.000 0.446 196 M N -0.798 118.904 119.600 0.170 0.000 2.505 196 M HA 0.057 4.537 4.480 -0.000 0.000 0.230 196 M C -0.435 175.898 176.300 0.056 0.000 1.153 196 M CA 0.098 55.486 55.300 0.147 0.000 0.997 196 M CB 0.178 32.872 32.600 0.156 0.000 1.606 196 M HN 0.014 nan 8.290 nan 0.000 0.481 197 D N 1.219 121.642 120.400 0.038 0.000 2.716 197 D HA -0.097 4.543 4.640 -0.000 0.000 0.239 197 D C -0.764 175.545 176.300 0.014 0.000 1.125 197 D CA 0.638 54.647 54.000 0.015 0.000 0.681 197 D CB -1.482 39.316 40.800 -0.004 0.000 1.070 197 D HN 0.376 nan 8.370 nan 0.000 0.432 198 V N -3.009 116.916 119.914 0.019 0.000 2.733 198 V HA 0.589 4.709 4.120 -0.000 0.000 0.306 198 V C 0.197 176.298 176.094 0.011 0.000 1.084 198 V CA -1.078 61.230 62.300 0.014 0.000 0.905 198 V CB 2.463 34.296 31.823 0.016 0.000 1.010 198 V HN 0.001 nan 8.190 nan 0.000 0.424 199 E N 3.405 123.609 120.200 0.007 0.000 2.313 199 E HA 0.713 5.063 4.350 -0.000 0.000 0.272 199 E C -0.820 175.782 176.600 0.004 0.000 1.038 199 E CA -0.480 55.923 56.400 0.005 0.000 0.863 199 E CB 2.634 32.336 29.700 0.004 0.000 1.060 199 E HN 0.789 nan 8.360 nan 0.000 0.402 200 I N 0.927 121.498 120.570 0.002 0.000 2.692 200 I HA 0.191 4.361 4.170 -0.000 0.000 0.293 200 I C -1.043 175.075 176.117 0.001 0.000 1.200 200 I CA -0.589 60.711 61.300 0.001 0.000 1.036 200 I CB 1.758 39.757 38.000 -0.002 0.000 1.258 200 I HN 0.491 nan 8.210 nan 0.000 0.421 201 E N 4.341 124.542 120.200 0.001 0.000 2.331 201 E HA 0.039 4.389 4.350 -0.000 0.000 0.272 201 E C -0.031 176.569 176.600 0.001 0.000 1.036 201 E CA -0.048 56.353 56.400 0.002 0.000 0.864 201 E CB 1.374 31.075 29.700 0.002 0.000 1.035 201 E HN 0.661 nan 8.360 nan 0.000 0.408 202 D N 2.893 123.295 120.400 0.002 0.000 2.133 202 D HA -0.257 4.383 4.640 -0.000 0.000 0.192 202 D C 1.762 178.063 176.300 0.002 0.000 1.001 202 D CA 2.057 56.058 54.000 0.002 0.000 0.844 202 D CB 0.090 40.892 40.800 0.004 0.000 0.944 202 D HN 0.525 nan 8.370 nan 0.000 0.447 203 A N 0.182 123.004 122.820 0.003 0.000 1.940 203 A HA 0.002 4.322 4.320 -0.000 0.000 0.219 203 A C 2.354 179.940 177.584 0.003 0.000 1.176 203 A CA 2.242 54.282 52.037 0.004 0.000 0.631 203 A CB -1.023 17.981 19.000 0.005 0.000 0.814 203 A HN 0.378 nan 8.150 nan 0.000 0.446 204 A N -0.262 122.559 122.820 0.001 0.000 1.897 204 A HA 0.244 4.564 4.320 -0.000 0.000 0.215 204 A C 2.502 180.084 177.584 -0.004 0.000 1.181 204 A CA 1.822 53.859 52.037 -0.000 0.000 0.620 204 A CB -0.991 18.009 19.000 -0.001 0.000 0.821 204 A HN 1.034 nan 8.150 nan 0.000 0.443 205 A N -0.157 122.660 122.820 -0.005 0.000 1.933 205 A HA -0.168 4.152 4.320 -0.000 0.000 0.218 205 A C 1.953 179.531 177.584 -0.009 0.000 1.175 205 A CA 2.158 54.189 52.037 -0.010 0.000 0.628 205 A CB -0.489 18.505 19.000 -0.010 0.000 0.814 205 A HN 0.574 nan 8.150 nan 0.000 0.444 206 E N -0.372 119.826 120.200 -0.003 0.000 2.077 206 E HA -0.208 4.142 4.350 -0.000 0.000 0.193 206 E C 1.981 178.581 176.600 0.000 0.000 0.989 206 E CA 1.719 58.119 56.400 0.001 0.000 0.800 206 E CB -0.340 29.364 29.700 0.006 0.000 0.746 206 E HN 0.586 nan 8.360 nan 0.000 0.452 207 M N -0.279 119.322 119.600 0.001 0.000 2.117 207 M HA -0.138 4.342 4.480 -0.000 0.000 0.262 207 M C 1.873 178.170 176.300 -0.005 0.000 1.065 207 M CA 1.537 56.838 55.300 0.002 0.000 1.114 207 M CB -0.078 32.524 32.600 0.004 0.000 1.361 207 M HN 0.211 nan 8.290 nan 0.000 0.408 208 I N -0.166 120.397 120.570 -0.013 0.000 2.252 208 I HA -0.210 3.960 4.170 -0.000 0.000 0.245 208 I C 2.612 178.708 176.117 -0.034 0.000 1.102 208 I CA 1.036 62.322 61.300 -0.024 0.000 1.385 208 I CB -0.717 37.267 38.000 -0.028 0.000 1.064 208 I HN 0.333 nan 8.210 nan 0.000 0.414 209 A N 0.999 123.801 122.820 -0.029 0.000 1.908 209 A HA -0.242 4.078 4.320 -0.000 0.000 0.218 209 A C 2.289 179.858 177.584 -0.025 0.000 1.181 209 A CA 1.717 53.736 52.037 -0.030 0.000 0.627 209 A CB -0.515 18.476 19.000 -0.015 0.000 0.818 209 A HN 0.321 nan 8.150 nan 0.000 0.445 210 K N -0.905 119.489 120.400 -0.010 0.000 2.280 210 K HA -0.065 4.254 4.320 -0.000 0.000 0.202 210 K C 1.379 177.971 176.600 -0.013 0.000 1.047 210 K CA 1.122 57.411 56.287 0.003 0.000 0.942 210 K CB -0.071 32.439 32.500 0.016 0.000 0.739 210 K HN 0.395 nan 8.250 nan 0.000 0.457 211 R N -0.499 119.979 120.500 -0.036 0.000 2.507 211 R HA 0.153 4.493 4.340 -0.000 0.000 0.298 211 R C 0.728 176.959 176.300 -0.114 0.000 0.999 211 R CA -0.087 55.979 56.100 -0.056 0.000 1.082 211 R CB 0.772 31.055 30.300 -0.028 0.000 1.246 211 R HN -0.076 nan 8.270 nan 0.000 0.553 212 S N 0.698 116.314 115.700 -0.140 0.000 2.605 212 S HA 0.107 4.576 4.470 -0.000 0.000 0.217 212 S C 0.343 174.758 174.600 -0.309 0.000 0.958 212 S CA -0.205 57.890 58.200 -0.175 0.000 0.919 212 S CB 0.098 63.222 63.200 -0.127 0.000 0.780 212 S HN 0.310 nan 8.310 nan 0.000 0.507 213 R N 0.394 120.567 120.500 -0.544 0.000 3.516 213 R HA -0.207 4.133 4.340 -0.000 0.000 0.271 213 R C 1.025 176.777 176.300 -0.913 0.000 1.098 213 R CA 0.308 55.644 56.100 -1.274 0.000 0.732 213 R CB -2.260 27.437 30.300 -1.004 0.000 1.152 213 R HN 0.587 nan 8.270 nan 0.000 0.455 214 G N -1.165 107.413 108.800 -0.371 0.000 2.180 214 G HA2 -0.367 3.593 3.960 -0.000 0.000 0.263 214 G HA3 -0.367 3.593 3.960 -0.000 0.000 0.263 214 G C 0.114 175.176 174.900 0.269 0.000 0.989 214 G CA 0.991 46.117 45.100 0.044 0.000 0.692 214 G HN 0.395 nan 8.290 nan 0.000 0.526 215 T N 0.671 115.257 114.554 0.053 0.000 2.786 215 T HA 0.510 4.860 4.350 -0.000 0.000 0.283 215 T C -1.125 173.491 174.700 -0.140 0.000 0.992 215 T CA -0.963 61.164 62.100 0.045 0.000 0.954 215 T CB 2.636 71.545 68.868 0.068 0.000 0.934 215 T HN -0.102 nan 8.240 nan 0.000 0.440 216 P HA -0.124 nan 4.420 nan 0.000 0.215 216 P C 1.714 178.884 177.300 -0.216 0.000 1.157 216 P CA 0.804 63.684 63.100 -0.366 0.000 0.874 216 P CB 0.249 31.619 31.700 -0.549 0.000 0.790 217 R N 0.003 120.411 120.500 -0.153 0.000 2.096 217 R HA -0.155 4.185 4.340 -0.000 0.000 0.240 217 R C 2.157 178.397 176.300 -0.099 0.000 1.139 217 R CA 1.713 57.747 56.100 -0.109 0.000 0.952 217 R CB -0.879 29.382 30.300 -0.065 0.000 0.854 217 R HN 0.148 nan 8.270 nan 0.000 0.436 218 I N 0.626 121.139 120.570 -0.094 0.000 2.202 218 I HA -0.225 3.944 4.170 -0.000 0.000 0.242 218 I C 2.646 178.704 176.117 -0.098 0.000 1.091 218 I CA 1.221 62.467 61.300 -0.090 0.000 1.368 218 I CB -0.488 37.449 38.000 -0.105 0.000 1.058 218 I HN 0.315 nan 8.210 nan 0.000 0.410 219 A N 1.220 123.969 122.820 -0.118 0.000 1.908 219 A HA -0.194 4.126 4.320 -0.000 0.000 0.218 219 A C 2.291 179.813 177.584 -0.102 0.000 1.181 219 A CA 1.643 53.613 52.037 -0.112 0.000 0.627 219 A CB -0.857 18.063 19.000 -0.134 0.000 0.818 219 A HN 0.395 nan 8.150 nan 0.000 0.445 220 I N -1.078 119.420 120.570 -0.120 0.000 2.252 220 I HA -0.254 3.916 4.170 -0.000 0.000 0.245 220 I C 2.772 178.837 176.117 -0.088 0.000 1.102 220 I CA 1.360 62.590 61.300 -0.117 0.000 1.385 220 I CB -0.341 37.569 38.000 -0.151 0.000 1.064 220 I HN 0.278 nan 8.210 nan 0.000 0.414 221 R N 0.592 121.045 120.500 -0.078 0.000 2.081 221 R HA -0.103 4.236 4.340 -0.000 0.000 0.235 221 R C 2.328 178.604 176.300 -0.041 0.000 1.131 221 R CA 1.190 57.258 56.100 -0.054 0.000 0.960 221 R CB -0.369 29.903 30.300 -0.046 0.000 0.856 221 R HN 0.333 nan 8.270 nan 0.000 0.436 222 L N -0.007 121.188 121.223 -0.046 0.000 2.083 222 L HA -0.169 4.171 4.340 -0.000 0.000 0.209 222 L C 2.240 179.092 176.870 -0.030 0.000 1.083 222 L CA 1.361 56.180 54.840 -0.036 0.000 0.752 222 L CB -0.606 41.427 42.059 -0.043 0.000 0.899 222 L HN 0.240 nan 8.230 nan 0.000 0.433 223 T N -0.621 113.909 114.554 -0.039 0.000 2.788 223 T HA -0.172 4.177 4.350 -0.000 0.000 0.268 223 T C 1.897 176.588 174.700 -0.015 0.000 1.044 223 T CA 1.131 63.213 62.100 -0.029 0.000 1.139 223 T CB -0.055 68.789 68.868 -0.040 0.000 0.867 223 T HN 0.297 nan 8.240 nan 0.000 0.454 224 K N 0.582 120.972 120.400 -0.017 0.000 2.057 224 K HA 0.024 4.344 4.320 -0.000 0.000 0.206 224 K C 2.645 179.247 176.600 0.003 0.000 1.050 224 K CA 0.732 57.020 56.287 0.002 0.000 0.935 224 K CB -0.035 32.467 32.500 0.002 0.000 0.715 224 K HN 0.089 nan 8.250 nan 0.000 0.439 225 R N 0.660 121.157 120.500 -0.004 0.000 2.092 225 R HA -0.059 4.281 4.340 -0.000 0.000 0.231 225 R C 2.280 178.580 176.300 -0.000 0.000 1.119 225 R CA 0.874 56.974 56.100 -0.001 0.000 0.970 225 R CB -0.738 29.560 30.300 -0.004 0.000 0.864 225 R HN 0.066 nan 8.270 nan 0.000 0.440 226 V N 1.173 121.085 119.914 -0.003 0.000 2.515 226 V HA -0.200 3.920 4.120 -0.000 0.000 0.250 226 V C 2.628 178.723 176.094 0.002 0.000 1.058 226 V CA 1.676 63.975 62.300 -0.002 0.000 1.064 226 V CB -0.565 31.254 31.823 -0.006 0.000 0.675 226 V HN 0.294 nan 8.190 nan 0.000 0.461 227 R N 0.241 120.743 120.500 0.004 0.000 2.081 227 R HA -0.193 4.146 4.340 -0.000 0.000 0.235 227 R C 1.973 178.278 176.300 0.009 0.000 1.131 227 R CA 2.037 58.143 56.100 0.009 0.000 0.960 227 R CB -0.343 29.967 30.300 0.017 0.000 0.856 227 R HN 0.468 nan 8.270 nan 0.000 0.436 228 D N 0.352 120.757 120.400 0.008 0.000 2.123 228 D HA -0.197 4.443 4.640 -0.000 0.000 0.196 228 D C 1.740 178.043 176.300 0.005 0.000 0.992 228 D CA 1.311 55.316 54.000 0.007 0.000 0.833 228 D CB -0.169 40.636 40.800 0.007 0.000 0.954 228 D HN 0.217 nan 8.370 nan 0.000 0.455 229 M N 0.540 120.142 119.600 0.004 0.000 2.117 229 M HA -0.067 4.413 4.480 -0.000 0.000 0.262 229 M C 2.016 178.318 176.300 0.003 0.000 1.065 229 M CA 1.055 56.357 55.300 0.003 0.000 1.114 229 M CB -0.545 32.057 32.600 0.003 0.000 1.361 229 M HN 0.077 nan 8.290 nan 0.000 0.408 230 L N -0.856 120.369 121.223 0.003 0.000 2.079 230 L HA -0.219 4.121 4.340 -0.000 0.000 0.210 230 L C 1.836 178.708 176.870 0.003 0.000 1.081 230 L CA 2.045 56.886 54.840 0.003 0.000 0.752 230 L CB -0.779 41.282 42.059 0.004 0.000 0.896 230 L HN 0.359 nan 8.230 nan 0.000 0.433 231 T N -0.434 114.122 114.554 0.004 0.000 2.674 231 T HA -0.182 4.168 4.350 -0.000 0.000 0.265 231 T C 1.911 176.612 174.700 0.002 0.000 1.039 231 T CA 1.933 64.034 62.100 0.003 0.000 1.150 231 T CB -0.640 68.230 68.868 0.004 0.000 0.864 231 T HN 0.459 nan 8.240 nan 0.000 0.427 232 V N 1.671 121.586 119.914 0.002 0.000 2.427 232 V HA -0.075 4.045 4.120 -0.000 0.000 0.248 232 V C 2.551 178.646 176.094 0.002 0.000 1.051 232 V CA 1.655 63.956 62.300 0.002 0.000 1.048 232 V CB -1.514 30.310 31.823 0.002 0.000 0.666 232 V HN 0.472 nan 8.190 nan 0.000 0.456 233 V N -2.680 117.236 119.914 0.002 0.000 3.461 233 V HA 0.283 4.403 4.120 -0.000 0.000 0.267 233 V C 1.155 177.250 176.094 0.001 0.000 1.186 233 V CA 0.514 62.815 62.300 0.002 0.000 1.154 233 V CB -1.522 30.302 31.823 0.002 0.000 0.802 233 V HN 0.746 nan 8.190 nan 0.000 0.474 234 K N 0.156 120.557 120.400 0.001 0.000 3.393 234 K HA -0.122 4.198 4.320 -0.000 0.000 0.272 234 K C 0.214 176.815 176.600 0.001 0.000 1.004 234 K CA 0.491 56.778 56.287 0.001 0.000 0.764 234 K CB -1.879 30.622 32.500 0.000 0.000 1.373 234 K HN 0.954 nan 8.250 nan 0.000 0.458 235 A N 0.983 123.804 122.820 0.001 0.000 2.294 235 A HA 0.390 4.710 4.320 -0.000 0.000 0.330 235 A C 1.098 178.683 177.584 0.002 0.000 1.133 235 A CA -0.206 51.832 52.037 0.002 0.000 0.836 235 A CB 0.589 19.590 19.000 0.002 0.000 1.190 235 A HN 0.423 nan 8.150 nan 0.000 0.492 236 D N 0.011 120.412 120.400 0.002 0.000 2.333 236 D HA 0.007 4.647 4.640 -0.000 0.000 0.208 236 D C 0.444 176.745 176.300 0.002 0.000 0.984 236 D CA 0.479 54.480 54.000 0.002 0.000 0.873 236 D CB 0.153 40.954 40.800 0.001 0.000 0.935 236 D HN 0.675 nan 8.370 nan 0.000 0.521 237 R N -0.672 119.829 120.500 0.002 0.000 2.690 237 R HA 0.475 4.815 4.340 -0.000 0.000 0.269 237 R C -1.064 175.238 176.300 0.002 0.000 1.037 237 R CA -0.884 55.218 56.100 0.003 0.000 0.877 237 R CB 0.429 30.730 30.300 0.003 0.000 1.255 237 R HN -0.172 nan 8.270 nan 0.000 0.467 238 I N 3.185 123.756 120.570 0.002 0.000 2.436 238 I HA 0.096 4.266 4.170 -0.000 0.000 0.289 238 I C -0.295 175.823 176.117 0.001 0.000 1.083 238 I CA -0.267 61.033 61.300 0.002 0.000 1.372 238 I CB 0.246 38.247 38.000 0.000 0.000 1.408 238 I HN 0.693 nan 8.210 nan 0.000 0.516 239 N N 2.506 121.207 118.700 0.002 0.000 2.815 239 N HA 0.316 5.056 4.740 -0.000 0.000 0.315 239 N C 0.741 176.253 175.510 0.003 0.000 1.320 239 N CA -0.580 52.471 53.050 0.002 0.000 0.846 239 N CB 0.144 38.633 38.487 0.003 0.000 1.344 239 N HN 0.480 nan 8.380 nan 0.000 0.593 240 T N -3.740 110.816 114.554 0.004 0.000 2.788 240 T HA -0.203 4.147 4.350 -0.000 0.000 0.268 240 T C 1.175 175.878 174.700 0.005 0.000 1.044 240 T CA 1.736 63.839 62.100 0.005 0.000 1.139 240 T CB -0.584 68.288 68.868 0.006 0.000 0.867 240 T HN 0.619 nan 8.240 nan 0.000 0.454 241 D N 1.276 121.679 120.400 0.005 0.000 2.097 241 D HA -0.108 4.532 4.640 -0.000 0.000 0.195 241 D C 2.010 178.313 176.300 0.004 0.000 0.989 241 D CA 0.944 54.947 54.000 0.005 0.000 0.827 241 D CB -0.288 40.514 40.800 0.004 0.000 0.966 241 D HN 0.291 nan 8.370 nan 0.000 0.456 242 I N 0.435 121.007 120.570 0.003 0.000 2.226 242 I HA -0.182 3.987 4.170 -0.000 0.000 0.245 242 I C 2.492 178.611 176.117 0.002 0.000 1.100 242 I CA 0.648 61.950 61.300 0.003 0.000 1.374 242 I CB -1.131 36.870 38.000 0.002 0.000 1.057 242 I HN 0.083 nan 8.210 nan 0.000 0.413 243 V N 1.056 120.971 119.914 0.002 0.000 2.343 243 V HA -0.246 3.873 4.120 -0.000 0.000 0.247 243 V C 2.616 178.712 176.094 0.003 0.000 1.051 243 V CA 1.427 63.727 62.300 0.001 0.000 1.036 243 V CB -0.549 31.274 31.823 -0.000 0.000 0.654 243 V HN 0.319 nan 8.190 nan 0.000 0.451 244 L N -0.590 120.636 121.223 0.005 0.000 2.046 244 L HA -0.189 4.151 4.340 -0.000 0.000 0.208 244 L C 2.592 179.466 176.870 0.006 0.000 1.077 244 L CA 1.667 56.512 54.840 0.007 0.000 0.747 244 L CB -0.620 41.444 42.059 0.009 0.000 0.896 244 L HN 0.277 nan 8.230 nan 0.000 0.432 245 K N -0.566 119.837 120.400 0.005 0.000 2.057 245 K HA -0.123 4.197 4.320 -0.000 0.000 0.207 245 K C 2.090 178.693 176.600 0.004 0.000 1.049 245 K CA 1.785 58.075 56.287 0.004 0.000 0.931 245 K CB -0.246 32.256 32.500 0.004 0.000 0.714 245 K HN 0.285 nan 8.250 nan 0.000 0.440 246 T N 1.118 115.674 114.554 0.003 0.000 2.777 246 T HA -0.126 4.224 4.350 -0.000 0.000 0.266 246 T C 1.746 176.448 174.700 0.003 0.000 1.040 246 T CA 1.119 63.220 62.100 0.002 0.000 1.141 246 T CB -0.102 68.766 68.868 0.000 0.000 0.868 246 T HN 0.039 nan 8.240 nan 0.000 0.444 247 M N 1.401 121.004 119.600 0.004 0.000 2.159 247 M HA -0.024 4.456 4.480 -0.000 0.000 0.263 247 M C 2.031 178.337 176.300 0.009 0.000 1.063 247 M CA 1.290 56.594 55.300 0.006 0.000 1.110 247 M CB -0.640 31.965 32.600 0.008 0.000 1.374 247 M HN 0.285 nan 8.290 nan 0.000 0.411 248 E N -1.334 118.871 120.200 0.008 0.000 2.106 248 E HA -0.147 4.203 4.350 -0.000 0.000 0.192 248 E C 1.972 178.576 176.600 0.007 0.000 0.984 248 E CA 1.332 57.736 56.400 0.007 0.000 0.806 248 E CB -0.137 29.567 29.700 0.006 0.000 0.750 248 E HN 0.273 nan 8.360 nan 0.000 0.458 249 V N 1.288 121.206 119.914 0.006 0.000 2.427 249 V HA -0.199 3.921 4.120 -0.000 0.000 0.248 249 V C 2.047 178.146 176.094 0.008 0.000 1.051 249 V CA 1.335 63.638 62.300 0.006 0.000 1.048 249 V CB -0.270 31.556 31.823 0.005 0.000 0.666 249 V HN 0.276 nan 8.190 nan 0.000 0.456 250 L N -0.418 120.810 121.223 0.008 0.000 2.554 250 L HA 0.175 4.515 4.340 -0.000 0.000 0.226 250 L C 0.795 177.674 176.870 0.015 0.000 1.137 250 L CA 0.272 55.118 54.840 0.011 0.000 0.863 250 L CB -0.634 41.429 42.059 0.007 0.000 0.985 250 L HN 0.428 nan 8.230 nan 0.000 0.451 251 N N 0.402 119.111 118.700 0.014 0.000 2.758 251 N HA -0.160 4.580 4.740 -0.000 0.000 0.248 251 N C -0.776 174.747 175.510 0.021 0.000 1.076 251 N CA 0.450 53.510 53.050 0.016 0.000 0.696 251 N CB -0.682 37.816 38.487 0.019 0.000 0.979 251 N HN 0.086 nan 8.380 nan 0.000 0.550 252 I N 1.073 121.654 120.570 0.019 0.000 2.330 252 I HA 0.210 4.379 4.170 -0.000 0.000 0.289 252 I C 0.783 176.918 176.117 0.031 0.000 1.001 252 I CA -0.777 60.536 61.300 0.021 0.000 1.193 252 I CB 0.897 38.902 38.000 0.008 0.000 1.345 252 I HN 0.188 nan 8.210 nan 0.000 0.461 253 D N 4.316 124.746 120.400 0.051 0.000 2.414 253 D HA 0.011 4.651 4.640 -0.000 0.000 0.259 253 D C 0.741 177.097 176.300 0.093 0.000 1.269 253 D CA -0.299 53.752 54.000 0.084 0.000 1.028 253 D CB 0.515 41.398 40.800 0.138 0.000 1.093 253 D HN 0.547 nan 8.370 nan 0.000 0.545 254 D N -1.523 118.955 120.400 0.131 0.000 2.351 254 D HA -0.157 4.483 4.640 -0.000 0.000 0.216 254 D C 0.774 177.128 176.300 0.090 0.000 0.968 254 D CA 0.832 54.896 54.000 0.106 0.000 0.899 254 D CB -0.188 40.682 40.800 0.118 0.000 0.907 254 D HN 0.339 nan 8.370 nan 0.000 0.514 255 E N -0.510 119.743 120.200 0.088 0.000 2.476 255 E HA 0.213 4.563 4.350 -0.000 0.000 0.196 255 E C 1.502 178.135 176.600 0.055 0.000 1.029 255 E CA 0.336 56.769 56.400 0.055 0.000 0.896 255 E CB 0.467 30.120 29.700 -0.078 0.000 1.012 255 E HN 0.426 nan 8.360 nan 0.000 0.475 256 G N 1.502 110.315 108.800 0.022 0.000 2.162 256 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.260 256 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.260 256 G C 0.387 175.265 174.900 -0.037 0.000 0.976 256 G CA 0.328 45.408 45.100 -0.033 0.000 0.655 256 G HN 0.256 nan 8.290 nan 0.000 0.533 257 L N 1.512 122.730 121.223 -0.007 0.000 2.426 257 L HA 0.456 4.796 4.340 -0.000 0.000 0.271 257 L C 0.844 177.726 176.870 0.020 0.000 1.169 257 L CA -0.304 54.529 54.840 -0.013 0.000 0.836 257 L CB 0.462 42.475 42.059 -0.077 0.000 1.112 257 L HN 0.440 nan 8.230 nan 0.000 0.465 258 D N 0.571 121.000 120.400 0.048 0.000 2.549 258 D HA 0.137 4.777 4.640 -0.000 0.000 0.270 258 D C 0.668 177.006 176.300 0.063 0.000 1.181 258 D CA -0.647 53.394 54.000 0.068 0.000 1.070 258 D CB 0.573 41.438 40.800 0.109 0.000 1.154 258 D HN 0.464 nan 8.370 nan 0.000 0.602 259 E N -1.114 119.131 120.200 0.075 0.000 2.070 259 E HA -0.182 4.168 4.350 -0.000 0.000 0.197 259 E C 1.619 178.262 176.600 0.071 0.000 1.004 259 E CA 1.134 57.573 56.400 0.064 0.000 0.805 259 E CB -0.319 29.427 29.700 0.076 0.000 0.744 259 E HN 0.399 nan 8.360 nan 0.000 0.451 260 F N 2.048 121.959 119.950 -0.065 0.000 2.186 260 F HA -0.169 4.358 4.527 -0.000 0.000 0.299 260 F C 1.778 177.467 175.800 -0.184 0.000 1.090 260 F CA 1.291 59.187 58.000 -0.174 0.000 1.307 260 F CB -0.092 38.708 39.000 -0.334 0.000 1.019 260 F HN -0.077 nan 8.300 nan 0.000 0.489 261 D N 0.069 120.407 120.400 -0.105 0.000 2.104 261 D HA -0.195 4.445 4.640 -0.000 0.000 0.194 261 D C 2.412 178.576 176.300 -0.226 0.000 0.994 261 D CA 1.373 55.291 54.000 -0.137 0.000 0.830 261 D CB -0.299 40.498 40.800 -0.004 0.000 0.959 261 D HN 0.328 nan 8.370 nan 0.000 0.452 262 R N 0.594 121.000 120.500 -0.156 0.000 2.115 262 R HA -0.078 4.262 4.340 -0.000 0.000 0.230 262 R C 2.292 178.485 176.300 -0.179 0.000 1.111 262 R CA 0.774 56.789 56.100 -0.142 0.000 0.976 262 R CB -0.095 30.162 30.300 -0.072 0.000 0.870 262 R HN 0.133 nan 8.270 nan 0.000 0.445 263 K N 1.164 121.425 120.400 -0.232 0.000 2.097 263 K HA -0.117 4.202 4.320 -0.000 0.000 0.206 263 K C 1.966 178.363 176.600 -0.339 0.000 1.049 263 K CA 1.189 57.327 56.287 -0.248 0.000 0.933 263 K CB -0.013 32.344 32.500 -0.238 0.000 0.717 263 K HN 0.085 nan 8.250 nan 0.000 0.442 264 I N 1.075 121.331 120.570 -0.522 0.000 2.179 264 I HA -0.313 3.857 4.170 -0.000 0.000 0.242 264 I C 2.127 178.093 176.117 -0.252 0.000 1.088 264 I CA 1.205 62.244 61.300 -0.434 0.000 1.357 264 I CB -0.213 37.502 38.000 -0.475 0.000 1.051 264 I HN 0.168 nan 8.210 nan 0.000 0.409 265 L N 0.272 121.351 121.223 -0.239 0.000 2.093 265 L HA -0.179 4.161 4.340 -0.000 0.000 0.208 265 L C 2.507 179.217 176.870 -0.265 0.000 1.085 265 L CA 1.379 56.084 54.840 -0.224 0.000 0.755 265 L CB -0.591 41.338 42.059 -0.216 0.000 0.904 265 L HN 0.164 nan 8.230 nan 0.000 0.435 266 K N -0.491 119.775 120.400 -0.223 0.000 2.097 266 K HA -0.092 4.227 4.320 -0.000 0.000 0.205 266 K C 2.110 178.621 176.600 -0.149 0.000 1.050 266 K CA 1.627 57.792 56.287 -0.203 0.000 0.938 266 K CB -0.257 32.212 32.500 -0.051 0.000 0.718 266 K HN 0.239 nan 8.250 nan 0.000 0.442 267 T N 1.802 116.292 114.554 -0.107 0.000 2.746 267 T HA -0.070 4.279 4.350 -0.000 0.000 0.267 267 T C 1.903 176.629 174.700 0.042 0.000 1.039 267 T CA 1.012 63.092 62.100 -0.033 0.000 1.142 267 T CB -0.129 68.733 68.868 -0.010 0.000 0.866 267 T HN 0.131 nan 8.240 nan 0.000 0.444 268 I N 0.439 121.013 120.570 0.008 0.000 2.252 268 I HA -0.108 4.062 4.170 -0.000 0.000 0.245 268 I C 2.249 178.369 176.117 0.005 0.000 1.102 268 I CA 1.233 62.577 61.300 0.073 0.000 1.385 268 I CB -0.353 37.619 38.000 -0.047 0.000 1.064 268 I HN 0.218 nan 8.210 nan 0.000 0.414 269 I N 0.594 121.059 120.570 -0.175 0.000 2.142 269 I HA -0.269 3.901 4.170 -0.000 0.000 0.240 269 I C 2.469 178.526 176.117 -0.100 0.000 1.078 269 I CA 1.657 62.808 61.300 -0.248 0.000 1.343 269 I CB -0.322 37.273 38.000 -0.674 0.000 1.046 269 I HN 0.257 nan 8.210 nan 0.000 0.405 270 E N 0.457 120.595 120.200 -0.104 0.000 2.051 270 E HA -0.112 4.238 4.350 -0.000 0.000 0.189 270 E C 2.185 178.737 176.600 -0.079 0.000 0.979 270 E CA 0.953 57.331 56.400 -0.035 0.000 0.803 270 E CB 0.136 29.837 29.700 0.003 0.000 0.761 270 E HN 0.330 nan 8.360 nan 0.000 0.451 271 I N -0.018 120.459 120.570 -0.154 0.000 2.500 271 I HA -0.142 4.027 4.170 -0.000 0.000 0.252 271 I C 1.223 177.001 176.117 -0.563 0.000 1.142 271 I CA 1.367 62.440 61.300 -0.378 0.000 1.451 271 I CB -0.617 37.067 38.000 -0.527 0.000 1.093 271 I HN 0.125 nan 8.210 nan 0.000 0.430 272 Y N 0.459 120.746 120.300 -0.021 0.000 2.636 272 Y HA 0.366 4.916 4.550 -0.000 0.000 0.260 272 Y C 0.575 176.476 175.900 0.002 0.000 1.177 272 Y CA -0.475 57.618 58.100 -0.011 0.000 1.209 272 Y CB 0.114 38.562 38.460 -0.020 0.000 1.166 272 Y HN 0.014 nan 8.280 nan 0.000 0.531 273 R N 0.295 120.846 120.500 0.084 0.000 3.516 273 R HA -0.255 4.084 4.340 -0.000 0.000 0.271 273 R C 1.280 177.664 176.300 0.141 0.000 1.098 273 R CA 0.764 56.921 56.100 0.096 0.000 0.732 273 R CB -1.911 28.434 30.300 0.075 0.000 1.152 273 R HN 0.784 nan 8.270 nan 0.000 0.455 274 G N -2.009 106.870 108.800 0.132 0.000 2.199 274 G HA2 -0.144 3.816 3.960 -0.000 0.000 0.254 274 G HA3 -0.144 3.816 3.960 -0.000 0.000 0.254 274 G C 0.652 175.607 174.900 0.093 0.000 0.982 274 G CA 0.310 45.495 45.100 0.142 0.000 0.632 274 G HN 1.473 nan 8.290 nan 0.000 0.529 275 G N -0.628 108.234 108.800 0.103 0.000 2.631 275 G HA2 0.334 4.294 3.960 -0.000 0.000 0.504 275 G HA3 0.334 4.294 3.960 -0.000 0.000 0.504 275 G C -2.046 172.887 174.900 0.055 0.000 1.306 275 G CA 0.188 45.323 45.100 0.058 0.000 0.897 275 G HN 1.098 nan 8.290 nan 0.000 0.520 276 P HA 0.522 nan 4.420 nan 0.000 0.275 276 P C -0.617 176.650 177.300 -0.054 0.000 1.228 276 P CA -0.187 62.905 63.100 -0.014 0.000 0.786 276 P CB 1.827 33.521 31.700 -0.011 0.000 0.927 277 V N 2.256 122.087 119.914 -0.140 0.000 2.638 277 V HA 0.646 4.766 4.120 -0.000 0.000 0.306 277 V C 0.254 176.209 176.094 -0.231 0.000 1.052 277 V CA -0.516 61.604 62.300 -0.299 0.000 0.885 277 V CB 1.811 33.195 31.823 -0.731 0.000 0.999 277 V HN 0.796 nan 8.190 nan 0.000 0.424 278 G N 3.709 112.394 108.800 -0.192 0.000 2.594 278 G HA2 0.309 4.269 3.960 -0.000 0.000 0.243 278 G HA3 0.309 4.269 3.960 -0.000 0.000 0.243 278 G C 0.541 175.365 174.900 -0.127 0.000 1.229 278 G CA 0.189 45.217 45.100 -0.120 0.000 0.843 278 G HN 1.000 nan 8.290 nan 0.000 0.578 279 L N 0.974 122.154 121.223 -0.071 0.000 2.017 279 L HA -0.113 4.227 4.340 -0.000 0.000 0.208 279 L C 2.390 179.238 176.870 -0.037 0.000 1.073 279 L CA 1.897 56.709 54.840 -0.047 0.000 0.745 279 L CB -0.576 41.474 42.059 -0.015 0.000 0.894 279 L HN 0.539 nan 8.230 nan 0.000 0.432 280 N N 0.137 118.822 118.700 -0.025 0.000 2.166 280 N HA -0.146 4.594 4.740 -0.000 0.000 0.186 280 N C 1.799 177.303 175.510 -0.011 0.000 1.019 280 N CA 1.550 54.596 53.050 -0.007 0.000 0.856 280 N CB -0.453 38.034 38.487 0.000 0.000 0.993 280 N HN 0.557 nan 8.380 nan 0.000 0.426 281 A N 1.019 123.813 122.820 -0.044 0.000 1.873 281 A HA -0.063 4.257 4.320 -0.000 0.000 0.215 281 A C 2.240 179.798 177.584 -0.042 0.000 1.186 281 A CA 0.865 52.881 52.037 -0.035 0.000 0.616 281 A CB -0.694 18.252 19.000 -0.090 0.000 0.823 281 A HN 0.220 nan 8.150 nan 0.000 0.442 282 L N -0.120 121.014 121.223 -0.148 0.000 2.046 282 L HA -0.053 4.287 4.340 -0.000 0.000 0.208 282 L C 2.651 179.528 176.870 0.012 0.000 1.077 282 L CA 2.196 56.972 54.840 -0.106 0.000 0.747 282 L CB -0.839 41.123 42.059 -0.161 0.000 0.896 282 L HN 0.343 nan 8.230 nan 0.000 0.432 283 A N -0.453 122.377 122.820 0.017 0.000 1.902 283 A HA -0.128 4.192 4.320 -0.000 0.000 0.217 283 A C 2.460 180.085 177.584 0.068 0.000 1.181 283 A CA 1.960 54.032 52.037 0.058 0.000 0.623 283 A CB -1.215 17.816 19.000 0.052 0.000 0.818 283 A HN 0.584 nan 8.150 nan 0.000 0.443 284 A N -0.675 122.180 122.820 0.057 0.000 1.877 284 A HA -0.074 4.246 4.320 -0.000 0.000 0.216 284 A C 2.441 180.072 177.584 0.079 0.000 1.186 284 A CA 2.079 54.153 52.037 0.062 0.000 0.620 284 A CB -0.908 18.127 19.000 0.058 0.000 0.822 284 A HN 0.451 nan 8.150 nan 0.000 0.443 285 S N -0.319 115.446 115.700 0.108 0.000 2.399 285 S HA -0.046 4.424 4.470 -0.000 0.000 0.231 285 S C 1.647 176.304 174.600 0.095 0.000 1.022 285 S CA 1.354 59.625 58.200 0.120 0.000 0.983 285 S CB -0.343 62.986 63.200 0.214 0.000 0.803 285 S HN 0.499 nan 8.310 nan 0.000 0.480 286 L N 0.347 121.631 121.223 0.102 0.000 2.418 286 L HA 0.187 4.527 4.340 -0.000 0.000 0.218 286 L C 1.607 178.556 176.870 0.130 0.000 1.125 286 L CA 0.417 55.333 54.840 0.127 0.000 0.835 286 L CB -0.491 41.665 42.059 0.162 0.000 0.953 286 L HN 0.482 nan 8.230 nan 0.000 0.454 287 G N 1.095 109.950 108.800 0.092 0.000 2.198 287 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.257 287 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.257 287 G C 0.054 174.985 174.900 0.052 0.000 1.042 287 G CA 0.296 45.434 45.100 0.063 0.000 0.791 287 G HN 0.297 nan 8.290 nan 0.000 0.502 288 V N -4.283 115.676 119.914 0.074 0.000 3.102 288 V HA 0.838 4.958 4.120 -0.000 0.000 0.312 288 V C 0.251 176.385 176.094 0.067 0.000 1.135 288 V CA -1.632 60.701 62.300 0.056 0.000 1.022 288 V CB 1.895 33.764 31.823 0.075 0.000 1.056 288 V HN 0.269 nan 8.190 nan 0.000 0.436 289 E N 1.014 121.248 120.200 0.057 0.000 2.392 289 E HA 0.377 4.726 4.350 -0.000 0.000 0.264 289 E C 1.300 177.948 176.600 0.080 0.000 1.024 289 E CA 0.297 56.733 56.400 0.060 0.000 0.903 289 E CB 1.662 31.393 29.700 0.052 0.000 0.963 289 E HN 0.937 nan 8.360 nan 0.000 0.432 290 A N 3.936 126.797 122.820 0.067 0.000 1.917 290 A HA -0.262 4.058 4.320 -0.000 0.000 0.219 290 A C 1.483 179.118 177.584 0.086 0.000 1.182 290 A CA 1.913 53.991 52.037 0.069 0.000 0.633 290 A CB -0.329 18.700 19.000 0.047 0.000 0.819 290 A HN 0.616 nan 8.150 nan 0.000 0.448 291 D N -0.571 119.879 120.400 0.084 0.000 2.117 291 D HA -0.092 4.548 4.640 -0.000 0.000 0.197 291 D C 1.969 178.342 176.300 0.122 0.000 0.987 291 D CA 1.845 55.902 54.000 0.094 0.000 0.829 291 D CB -0.800 40.056 40.800 0.093 0.000 0.961 291 D HN 0.413 nan 8.370 nan 0.000 0.460 292 T N 0.754 115.391 114.554 0.137 0.000 2.929 292 T HA -0.118 4.232 4.350 -0.000 0.000 0.271 292 T C 1.773 176.667 174.700 0.323 0.000 1.085 292 T CA 0.428 62.646 62.100 0.197 0.000 1.125 292 T CB -0.082 68.890 68.868 0.173 0.000 0.874 292 T HN 0.017 nan 8.240 nan 0.000 0.494 293 L N 1.373 122.753 121.223 0.261 0.000 2.084 293 L HA 0.088 4.427 4.340 -0.000 0.000 0.202 293 L C 2.641 179.645 176.870 0.223 0.000 1.074 293 L CA 1.662 56.674 54.840 0.286 0.000 0.757 293 L CB -0.695 41.472 42.059 0.180 0.000 0.918 293 L HN 0.276 nan 8.230 nan 0.000 0.444 294 S N -1.867 113.920 115.700 0.145 0.000 2.436 294 S HA -0.052 4.418 4.470 -0.000 0.000 0.228 294 S C 1.666 176.326 174.600 0.100 0.000 1.014 294 S CA 0.833 59.096 58.200 0.106 0.000 0.950 294 S CB -0.172 63.068 63.200 0.066 0.000 0.784 294 S HN 0.390 nan 8.310 nan 0.000 0.504 295 E N 0.520 120.782 120.200 0.103 0.000 2.340 295 E HA 0.283 4.633 4.350 -0.000 0.000 0.198 295 E C 1.885 178.530 176.600 0.074 0.000 0.961 295 E CA 0.343 56.786 56.400 0.071 0.000 0.905 295 E CB 0.087 29.819 29.700 0.053 0.000 0.884 295 E HN 0.432 nan 8.360 nan 0.000 0.491 296 V N -0.655 119.314 119.914 0.091 0.000 2.627 296 V HA -0.024 4.096 4.120 -0.000 0.000 0.239 296 V C 1.338 177.370 176.094 -0.103 0.000 1.077 296 V CA 0.991 63.271 62.300 -0.034 0.000 1.103 296 V CB -0.295 31.453 31.823 -0.126 0.000 0.802 296 V HN 0.158 nan 8.190 nan 0.000 0.482 297 Y N 0.419 120.830 120.300 0.186 0.000 2.441 297 Y HA 0.137 4.687 4.550 -0.000 0.000 0.288 297 Y C 2.516 178.519 175.900 0.171 0.000 1.118 297 Y CA 0.570 58.787 58.100 0.195 0.000 1.215 297 Y CB -0.014 38.580 38.460 0.224 0.000 1.118 297 Y HN 0.181 nan 8.280 nan 0.000 0.547 298 E N 0.415 120.789 120.200 0.290 0.000 2.110 298 E HA -0.176 4.174 4.350 -0.000 0.000 0.193 298 E C -0.788 175.928 176.600 0.194 0.000 0.988 298 E CA 1.271 57.787 56.400 0.194 0.000 0.804 298 E CB -1.169 28.612 29.700 0.135 0.000 0.745 298 E HN 0.371 nan 8.360 nan 0.000 0.458 299 P HA -0.226 nan 4.420 nan 0.000 0.215 299 P C 1.158 178.691 177.300 0.389 0.000 1.163 299 P CA 1.300 64.592 63.100 0.320 0.000 0.894 299 P CB -0.136 31.786 31.700 0.370 0.000 0.791 300 Y N -0.096 120.342 120.300 0.229 0.000 2.242 300 Y HA -0.112 4.437 4.550 -0.000 0.000 0.291 300 Y C 2.063 177.975 175.900 0.020 0.000 1.137 300 Y CA 1.261 59.273 58.100 -0.146 0.000 1.181 300 Y CB -0.989 37.254 38.460 -0.361 0.000 0.989 300 Y HN -0.206 nan 8.280 nan 0.000 0.527 301 L N -0.713 120.549 121.223 0.066 0.000 2.131 301 L HA -0.248 4.092 4.340 -0.000 0.000 0.210 301 L C 2.293 179.174 176.870 0.019 0.000 1.092 301 L CA 1.131 56.034 54.840 0.106 0.000 0.759 301 L CB -0.607 41.536 42.059 0.141 0.000 0.903 301 L HN 0.279 nan 8.230 nan 0.000 0.435 302 L N -0.909 120.317 121.223 0.004 0.000 2.044 302 L HA -0.204 4.136 4.340 -0.000 0.000 0.205 302 L C 2.675 179.492 176.870 -0.088 0.000 1.075 302 L CA 0.992 55.823 54.840 -0.015 0.000 0.747 302 L CB -0.425 41.654 42.059 0.033 0.000 0.903 302 L HN 0.223 nan 8.230 nan 0.000 0.435 303 Q N 0.421 120.153 119.800 -0.113 0.000 2.084 303 Q HA -0.159 4.181 4.340 -0.000 0.000 0.202 303 Q C 2.015 177.822 176.000 -0.323 0.000 0.978 303 Q CA 1.973 57.683 55.803 -0.154 0.000 0.844 303 Q CB -0.212 28.487 28.738 -0.065 0.000 0.898 303 Q HN 0.450 nan 8.270 nan 0.000 0.426 304 A N -1.007 121.469 122.820 -0.572 0.000 2.235 304 A HA 0.338 4.658 4.320 -0.000 0.000 0.208 304 A C 1.392 178.593 177.584 -0.638 0.000 1.172 304 A CA 0.787 52.459 52.037 -0.608 0.000 0.786 304 A CB -0.767 17.818 19.000 -0.691 0.000 0.804 304 A HN 0.665 nan 8.150 nan 0.000 0.479 305 G N -2.072 106.472 108.800 -0.426 0.000 2.147 305 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.244 305 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.244 305 G C 0.376 175.039 174.900 -0.395 0.000 1.005 305 G CA 0.491 45.369 45.100 -0.369 0.000 0.713 305 G HN 0.499 nan 8.290 nan 0.000 0.515 306 F N -0.538 119.345 119.950 -0.110 0.000 2.698 306 F HA 0.509 5.035 4.527 -0.000 0.000 0.295 306 F C 1.448 177.206 175.800 -0.070 0.000 1.124 306 F CA 0.285 58.237 58.000 -0.079 0.000 1.426 306 F CB 0.355 39.307 39.000 -0.079 0.000 1.120 306 F HN 0.133 nan 8.300 nan 0.000 0.583 307 L N -0.707 120.568 121.223 0.087 0.000 2.376 307 L HA 0.836 5.176 4.340 -0.000 0.000 0.258 307 L C -0.890 175.984 176.870 0.008 0.000 1.013 307 L CA -1.125 53.739 54.840 0.039 0.000 0.822 307 L CB 2.281 44.364 42.059 0.041 0.000 1.388 307 L HN -0.208 nan 8.230 nan 0.000 0.413 308 A N 1.441 124.263 122.820 0.004 0.000 2.549 308 A HA 0.806 5.126 4.320 -0.000 0.000 0.297 308 A C -1.334 176.249 177.584 -0.002 0.000 1.061 308 A CA -0.663 51.373 52.037 -0.002 0.000 0.690 308 A CB 1.941 20.939 19.000 -0.003 0.000 1.287 308 A HN 0.719 nan 8.150 nan 0.000 0.402 309 R N 0.534 121.032 120.500 -0.003 0.000 2.460 309 R HA 0.695 5.035 4.340 -0.000 0.000 0.303 309 R C -0.197 176.099 176.300 -0.006 0.000 0.968 309 R CA -0.143 55.954 56.100 -0.005 0.000 0.889 309 R CB 1.932 32.231 30.300 -0.002 0.000 1.123 309 R HN 0.908 nan 8.270 nan 0.000 0.455 310 T N -1.186 113.363 114.554 -0.008 0.000 2.887 310 T HA 0.374 4.724 4.350 -0.000 0.000 0.292 310 T C -2.111 172.583 174.700 -0.009 0.000 1.087 310 T CA -1.911 60.185 62.100 -0.006 0.000 1.009 310 T CB 2.005 70.871 68.868 -0.004 0.000 1.203 310 T HN 0.176 nan 8.240 nan 0.000 0.518 311 P HA 0.087 nan 4.420 nan 0.000 0.219 311 P C 1.178 178.472 177.300 -0.009 0.000 1.146 311 P CA 0.783 63.879 63.100 -0.007 0.000 0.808 311 P CB 0.103 31.800 31.700 -0.004 0.000 0.779 312 R N -1.443 119.051 120.500 -0.010 0.000 2.310 312 R HA 0.359 4.698 4.340 -0.000 0.000 0.202 312 R C 0.961 177.246 176.300 -0.026 0.000 0.933 312 R CA 0.459 56.551 56.100 -0.013 0.000 1.054 312 R CB 0.108 30.405 30.300 -0.006 0.000 0.985 312 R HN 0.215 nan 8.270 nan 0.000 0.489 313 G N 0.278 109.061 108.800 -0.028 0.000 2.315 313 G HA2 -0.110 3.850 3.960 -0.000 0.000 0.296 313 G HA3 -0.110 3.850 3.960 -0.000 0.000 0.296 313 G C -1.527 173.348 174.900 -0.042 0.000 1.289 313 G CA -1.184 43.889 45.100 -0.046 0.000 0.996 313 G HN 0.035 nan 8.290 nan 0.000 0.487 314 R N -0.370 120.094 120.500 -0.060 0.000 2.490 314 R HA 0.739 5.079 4.340 -0.000 0.000 0.278 314 R C 0.634 176.909 176.300 -0.042 0.000 1.069 314 R CA 0.124 56.195 56.100 -0.047 0.000 1.080 314 R CB 0.696 30.962 30.300 -0.058 0.000 1.030 314 R HN 0.880 nan 8.270 nan 0.000 0.491 315 I N -1.725 118.834 120.570 -0.019 0.000 2.865 315 I HA 0.612 4.781 4.170 -0.000 0.000 0.302 315 I C -0.423 175.694 176.117 -0.000 0.000 1.140 315 I CA -1.586 59.714 61.300 -0.001 0.000 1.021 315 I CB 2.186 40.199 38.000 0.021 0.000 1.233 315 I HN 0.311 nan 8.210 nan 0.000 0.427 316 V N 0.663 120.575 119.914 -0.004 0.000 2.743 316 V HA 0.750 4.870 4.120 -0.000 0.000 0.301 316 V C 0.589 176.717 176.094 0.057 0.000 1.057 316 V CA -0.011 62.270 62.300 -0.032 0.000 1.006 316 V CB 1.066 32.762 31.823 -0.210 0.000 1.024 316 V HN 1.006 nan 8.190 nan 0.000 0.473 317 T N -1.141 113.455 114.554 0.070 0.000 2.923 317 T HA 0.400 4.749 4.350 -0.000 0.000 0.281 317 T C 0.838 175.674 174.700 0.227 0.000 0.995 317 T CA 0.257 62.426 62.100 0.115 0.000 0.985 317 T CB 1.616 70.510 68.868 0.043 0.000 1.114 317 T HN 0.891 nan 8.240 nan 0.000 0.548 318 E N 0.110 120.427 120.200 0.195 0.000 2.153 318 E HA -0.165 4.185 4.350 -0.000 0.000 0.194 318 E C 2.042 178.772 176.600 0.216 0.000 0.988 318 E CA 1.014 57.552 56.400 0.231 0.000 0.811 318 E CB -0.083 29.679 29.700 0.104 0.000 0.746 318 E HN 0.717 nan 8.360 nan 0.000 0.466 319 K N 0.088 120.563 120.400 0.125 0.000 2.103 319 K HA -0.177 4.143 4.320 -0.000 0.000 0.207 319 K C 1.960 178.722 176.600 0.270 0.000 1.048 319 K CA 1.210 57.561 56.287 0.108 0.000 0.930 319 K CB -0.159 32.286 32.500 -0.092 0.000 0.716 319 K HN 0.166 nan 8.250 nan 0.000 0.444 320 A N 0.244 123.234 122.820 0.282 0.000 1.898 320 A HA -0.138 4.182 4.320 -0.000 0.000 0.216 320 A C 1.903 179.580 177.584 0.155 0.000 1.181 320 A CA 1.216 53.430 52.037 0.294 0.000 0.620 320 A CB -0.834 18.221 19.000 0.091 0.000 0.819 320 A HN 0.424 nan 8.150 nan 0.000 0.442 321 Y N 0.327 120.706 120.300 0.132 0.000 2.145 321 Y HA -0.210 4.340 4.550 -0.000 0.000 0.286 321 Y C 2.528 178.542 175.900 0.190 0.000 1.145 321 Y CA 2.072 60.248 58.100 0.128 0.000 1.148 321 Y CB -0.141 38.373 38.460 0.091 0.000 0.981 321 Y HN 0.228 nan 8.280 nan 0.000 0.507 322 K N -1.071 119.526 120.400 0.328 0.000 2.057 322 K HA -0.243 4.077 4.320 -0.000 0.000 0.207 322 K C 1.947 178.686 176.600 0.233 0.000 1.049 322 K CA 1.724 58.154 56.287 0.239 0.000 0.931 322 K CB -0.416 32.196 32.500 0.187 0.000 0.714 322 K HN 0.339 nan 8.250 nan 0.000 0.440 323 H N 1.052 120.239 119.070 0.195 0.000 2.387 323 H HA -0.031 4.525 4.556 -0.000 0.000 0.299 323 H C 1.414 176.824 175.328 0.137 0.000 1.090 323 H CA 1.405 57.560 56.048 0.180 0.000 1.332 323 H CB -0.068 29.863 29.762 0.281 0.000 1.386 323 H HN 0.048 nan 8.280 nan 0.000 0.516 324 L N 0.255 121.492 121.223 0.023 0.000 2.612 324 L HA 0.086 4.426 4.340 -0.000 0.000 0.230 324 L C 0.352 177.277 176.870 0.092 0.000 1.140 324 L CA 0.314 55.167 54.840 0.022 0.000 0.896 324 L CB -0.053 42.142 42.059 0.228 0.000 1.065 324 L HN 0.253 nan 8.230 nan 0.000 0.447 325 K N -0.692 119.762 120.400 0.090 0.000 3.117 325 K HA -0.218 4.102 4.320 -0.000 0.000 0.269 325 K C -0.951 175.656 176.600 0.012 0.000 1.098 325 K CA 0.584 56.889 56.287 0.030 0.000 0.785 325 K CB -1.943 30.515 32.500 -0.070 0.000 1.242 325 K HN 0.169 nan 8.250 nan 0.000 0.491 326 Y N 1.117 121.478 120.300 0.102 0.000 2.342 326 Y HA 0.187 4.736 4.550 -0.000 0.000 0.334 326 Y C 0.880 176.872 175.900 0.154 0.000 1.067 326 Y CA -0.920 57.271 58.100 0.153 0.000 1.128 326 Y CB 1.251 39.875 38.460 0.273 0.000 1.200 326 Y HN 0.088 nan 8.280 nan 0.000 0.464 327 E N 2.349 122.679 120.200 0.216 0.000 2.415 327 E HA 0.136 4.486 4.350 -0.000 0.000 0.260 327 E C -0.881 175.735 176.600 0.026 0.000 1.016 327 E CA -0.311 56.149 56.400 0.100 0.000 0.924 327 E CB 0.521 30.252 29.700 0.051 0.000 0.961 327 E HN 0.443 nan 8.360 nan 0.000 0.459 328 V N 8.279 128.159 119.914 -0.056 0.000 2.458 328 V HA 0.026 4.146 4.120 -0.000 0.000 0.287 328 V C -1.098 174.841 176.094 -0.258 0.000 1.009 328 V CA -0.875 61.267 62.300 -0.262 0.000 1.091 328 V CB -0.293 31.444 31.823 -0.142 0.000 0.960 328 V HN 0.796 nan 8.190 nan 0.000 0.476 329 P HA 0.000 nan 4.420 nan 0.000 0.216 329 P CA 0.000 62.968 63.100 -0.219 0.000 0.800 329 P CB 0.000 31.565 31.700 -0.225 0.000 0.726