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 2e4a_1_A DATA FIRST_RESID 1 DATA SEQUENCE MRVVVIGAGV IGLSTALCIH ERYHSVLQPL DIKVYADRFT PLTTTDVAAG DATA SEQUENCE LWQPYLSDPN NPQEADWSQQ TFDYLLSHVH SPNAENLGLF LISGYNLFHE DATA SEQUENCE AIPDPSWKDT VLGFRKLTPR ELDMFPDYGY GWFHTSLILE GKNYLQWLTE DATA SEQUENCE RLTERGVKFF QRKVESFEEV AREGADVIVN CTGVWAGALQ RDPLLQPGRG DATA SEQUENCE QIMKVDAPWM KHFILTHDPE RGIYNSPYII PGTQTVTLGG IFQLGNWSEL DATA SEQUENCE NNIQDHNTIW EGCCRLEPTL KNARIIGERT GFRPVRPQIR LEREQLRTGP DATA SEQUENCE SNTEVIHNYG HGGYGLTIHW GCALEAAKLF GRILEEKKLS 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.324 176.300 0.041 0.000 1.140 1 M CA 0.000 55.316 55.300 0.027 0.000 0.988 1 M CB 0.000 32.627 32.600 0.046 0.000 1.302 2 R N 3.450 123.966 120.500 0.026 0.000 2.265 2 R HA 0.808 5.148 4.340 -0.000 0.000 0.328 2 R C -1.114 175.192 176.300 0.010 0.000 0.969 2 R CA -0.888 55.220 56.100 0.013 0.000 0.832 2 R CB 1.650 31.949 30.300 -0.002 0.000 1.139 2 R HN 0.516 nan 8.270 nan 0.000 0.457 3 V N 3.836 123.747 119.914 -0.004 0.000 2.513 3 V HA 0.392 4.512 4.120 -0.000 0.000 0.299 3 V C -0.157 175.871 176.094 -0.110 0.000 1.035 3 V CA -0.841 61.444 62.300 -0.025 0.000 0.889 3 V CB 2.059 33.862 31.823 -0.034 0.000 0.988 3 V HN 0.424 nan 8.190 nan 0.000 0.440 4 V N 5.210 125.044 119.914 -0.133 0.000 2.376 4 V HA 0.390 4.510 4.120 -0.000 0.000 0.287 4 V C -0.253 175.734 176.094 -0.178 0.000 1.015 4 V CA -0.560 61.593 62.300 -0.245 0.000 0.834 4 V CB 1.881 33.529 31.823 -0.290 0.000 1.001 4 V HN 0.630 nan 8.190 nan 0.000 0.428 5 V N 6.681 126.477 119.914 -0.197 0.000 2.383 5 V HA 0.465 4.585 4.120 -0.000 0.000 0.275 5 V C 0.015 176.065 176.094 -0.074 0.000 1.036 5 V CA -0.316 61.914 62.300 -0.115 0.000 0.889 5 V CB 1.467 33.216 31.823 -0.123 0.000 0.985 5 V HN 0.669 nan 8.190 nan 0.000 0.459 6 I N 4.577 125.154 120.570 0.012 0.000 2.312 6 I HA 0.753 4.923 4.170 -0.000 0.000 0.290 6 I C 0.661 176.814 176.117 0.059 0.000 1.008 6 I CA -0.099 61.243 61.300 0.071 0.000 1.226 6 I CB 1.302 39.381 38.000 0.132 0.000 1.371 6 I HN 0.857 nan 8.210 nan 0.000 0.468 7 G N 4.355 113.167 108.800 0.020 0.000 3.226 7 G HA2 0.193 4.153 3.960 -0.000 0.000 0.685 7 G HA3 0.193 4.153 3.960 -0.000 0.000 0.685 7 G C -0.472 174.414 174.900 -0.023 0.000 1.207 7 G CA -0.318 44.780 45.100 -0.004 0.000 0.877 7 G HN 0.903 nan 8.290 nan 0.000 0.585 8 A N 1.373 124.142 122.820 -0.086 0.000 2.676 8 A HA 0.796 5.116 4.320 -0.000 0.000 0.297 8 A C 1.312 178.912 177.584 0.027 0.000 1.132 8 A CA 1.130 53.160 52.037 -0.012 0.000 0.972 8 A CB -0.080 18.856 19.000 -0.106 0.000 1.197 8 A HN 2.095 nan 8.150 nan 0.000 0.524 9 G N -1.308 107.512 108.800 0.034 0.000 2.508 9 G HA2 0.337 4.297 3.960 -0.000 0.000 0.278 9 G HA3 0.337 4.297 3.960 -0.000 0.000 0.278 9 G C 1.154 176.088 174.900 0.056 0.000 1.389 9 G CA 0.379 45.512 45.100 0.056 0.000 1.050 9 G HN 0.473 nan 8.290 nan 0.000 0.522 10 V N -0.233 119.707 119.914 0.043 0.000 2.469 10 V HA -0.142 3.978 4.120 -0.000 0.000 0.251 10 V C 2.475 178.603 176.094 0.056 0.000 1.064 10 V CA 1.562 63.886 62.300 0.040 0.000 1.066 10 V CB -0.490 31.321 31.823 -0.020 0.000 0.667 10 V HN 0.500 nan 8.190 nan 0.000 0.461 11 I N 0.623 121.198 120.570 0.008 0.000 2.277 11 I HA 0.025 4.195 4.170 -0.000 0.000 0.243 11 I C 2.711 178.847 176.117 0.030 0.000 1.094 11 I CA 1.555 62.845 61.300 -0.016 0.000 1.393 11 I CB -2.120 35.813 38.000 -0.113 0.000 1.078 11 I HN 0.372 nan 8.210 nan 0.000 0.417 12 G N 1.548 110.373 108.800 0.041 0.000 2.459 12 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.217 12 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.217 12 G C 1.812 176.730 174.900 0.030 0.000 1.183 12 G CA 0.618 45.737 45.100 0.033 0.000 0.776 12 G HN 0.293 nan 8.290 nan 0.000 0.552 13 L N 1.284 122.545 121.223 0.062 0.000 2.027 13 L HA -0.081 4.259 4.340 -0.000 0.000 0.206 13 L C 3.392 180.309 176.870 0.078 0.000 1.074 13 L CA 1.558 56.443 54.840 0.075 0.000 0.745 13 L CB -0.604 41.514 42.059 0.098 0.000 0.898 13 L HN 0.461 nan 8.230 nan 0.000 0.433 14 S N -1.255 114.524 115.700 0.132 0.000 2.356 14 S HA -0.188 4.282 4.470 -0.000 0.000 0.223 14 S C 1.974 176.637 174.600 0.105 0.000 1.032 14 S CA 1.666 60.010 58.200 0.241 0.000 1.005 14 S CB -0.894 62.596 63.200 0.484 0.000 0.867 14 S HN 0.319 nan 8.310 nan 0.000 0.449 15 T N 2.957 117.527 114.554 0.027 0.000 2.684 15 T HA -0.039 4.311 4.350 -0.000 0.000 0.267 15 T C 2.230 176.890 174.700 -0.067 0.000 1.036 15 T CA 1.655 63.721 62.100 -0.057 0.000 1.148 15 T CB -1.035 67.802 68.868 -0.053 0.000 0.863 15 T HN 0.655 nan 8.240 nan 0.000 0.436 16 A N 1.246 124.038 122.820 -0.047 0.000 1.892 16 A HA -0.104 4.215 4.320 -0.000 0.000 0.218 16 A C 2.257 179.826 177.584 -0.026 0.000 1.188 16 A CA 1.691 53.688 52.037 -0.066 0.000 0.631 16 A CB -0.931 18.021 19.000 -0.080 0.000 0.822 16 A HN 0.414 nan 8.150 nan 0.000 0.447 17 L N -0.226 121.006 121.223 0.015 0.000 1.994 17 L HA -0.178 4.162 4.340 -0.000 0.000 0.208 17 L C 2.570 179.483 176.870 0.071 0.000 1.071 17 L CA 2.325 57.196 54.840 0.052 0.000 0.745 17 L CB -1.001 41.131 42.059 0.122 0.000 0.892 17 L HN 0.486 nan 8.230 nan 0.000 0.431 18 C N -0.338 118.964 119.300 0.003 0.000 2.413 18 C HA -0.174 4.286 4.460 -0.000 0.000 0.276 18 C C 2.750 177.700 174.990 -0.067 0.000 1.236 18 C CA 1.029 59.992 59.018 -0.093 0.000 1.735 18 C CB -0.955 26.602 27.740 -0.306 0.000 2.031 18 C HN 0.589 nan 8.230 nan 0.000 0.474 19 I N -0.268 120.256 120.570 -0.077 0.000 2.179 19 I HA -0.243 3.927 4.170 -0.000 0.000 0.242 19 I C 2.770 178.887 176.117 -0.000 0.000 1.088 19 I CA 1.724 62.970 61.300 -0.089 0.000 1.357 19 I CB -0.827 36.957 38.000 -0.360 0.000 1.051 19 I HN 0.533 nan 8.210 nan 0.000 0.409 20 H N 1.836 120.869 119.070 -0.062 0.000 2.353 20 H HA -0.202 4.354 4.556 -0.000 0.000 0.300 20 H C 2.091 177.477 175.328 0.097 0.000 1.090 20 H CA 2.070 58.121 56.048 0.004 0.000 1.327 20 H CB 0.054 29.789 29.762 -0.045 0.000 1.383 20 H HN 0.550 nan 8.280 nan 0.000 0.508 21 E N 0.107 120.456 120.200 0.249 0.000 2.150 21 E HA -0.182 4.168 4.350 -0.000 0.000 0.193 21 E C 2.225 178.888 176.600 0.104 0.000 0.985 21 E CA 0.846 57.399 56.400 0.255 0.000 0.814 21 E CB -0.131 29.682 29.700 0.188 0.000 0.752 21 E HN 0.152 nan 8.360 nan 0.000 0.466 22 R N -0.999 119.429 120.500 -0.119 0.000 2.254 22 R HA 0.075 4.415 4.340 -0.000 0.000 0.195 22 R C 0.301 176.162 176.300 -0.731 0.000 0.957 22 R CA 0.817 56.631 56.100 -0.477 0.000 1.024 22 R CB 0.225 30.097 30.300 -0.714 0.000 0.952 22 R HN 0.276 nan 8.270 nan 0.000 0.484 23 Y N -2.224 118.063 120.300 -0.022 0.000 2.610 23 Y HA 0.147 4.697 4.550 -0.000 0.000 0.254 23 Y C 1.085 176.928 175.900 -0.095 0.000 1.110 23 Y CA -0.237 57.847 58.100 -0.028 0.000 1.238 23 Y CB -0.065 38.456 38.460 0.101 0.000 1.322 23 Y HN 0.243 nan 8.280 nan 0.000 0.547 24 H N -1.514 117.490 119.070 -0.109 0.000 2.457 24 H HA -0.067 4.489 4.556 -0.000 0.000 0.294 24 H C 1.998 177.285 175.328 -0.068 0.000 1.064 24 H CA 1.514 57.441 56.048 -0.202 0.000 1.330 24 H CB -0.295 29.155 29.762 -0.520 0.000 1.395 24 H HN 0.105 nan 8.280 nan 0.000 0.541 25 S N 0.607 115.937 115.700 -0.616 0.000 2.461 25 S HA -0.060 4.410 4.470 -0.000 0.000 0.228 25 S C 1.799 176.322 174.600 -0.128 0.000 1.005 25 S CA 0.460 58.444 58.200 -0.360 0.000 0.942 25 S CB -0.331 62.628 63.200 -0.402 0.000 0.776 25 S HN 0.491 nan 8.310 nan 0.000 0.514 26 V N -1.876 118.001 119.914 -0.063 0.000 3.578 26 V HA 0.562 4.682 4.120 -0.000 0.000 0.290 26 V C -0.062 176.052 176.094 0.033 0.000 1.376 26 V CA -0.396 61.910 62.300 0.010 0.000 1.083 26 V CB -0.594 31.266 31.823 0.062 0.000 0.911 26 V HN 0.355 nan 8.190 nan 0.000 0.433 27 L N 1.471 122.715 121.223 0.034 0.000 2.410 27 L HA 0.523 4.862 4.340 -0.000 0.000 0.270 27 L C 1.037 177.925 176.870 0.031 0.000 0.983 27 L CA -0.421 54.443 54.840 0.040 0.000 0.822 27 L CB 2.559 44.662 42.059 0.073 0.000 1.285 27 L HN 0.088 nan 8.230 nan 0.000 0.409 28 Q N 2.488 122.303 119.800 0.025 0.000 2.013 28 Q HA 0.160 4.500 4.340 -0.000 0.000 0.195 28 Q C -1.561 174.458 176.000 0.032 0.000 0.974 28 Q CA 0.570 56.388 55.803 0.025 0.000 0.826 28 Q CB -1.519 27.230 28.738 0.018 0.000 0.895 28 Q HN 0.426 nan 8.270 nan 0.000 0.448 29 P HA 0.328 nan 4.420 nan 0.000 0.238 29 P C -1.166 176.157 177.300 0.040 0.000 1.758 29 P CA -0.374 62.745 63.100 0.033 0.000 1.142 29 P CB 0.221 31.936 31.700 0.025 0.000 1.722 30 L N 2.678 123.929 121.223 0.046 0.000 2.288 30 L HA 0.398 4.738 4.340 -0.000 0.000 0.283 30 L C -0.558 176.341 176.870 0.049 0.000 1.072 30 L CA -0.271 54.600 54.840 0.051 0.000 0.862 30 L CB -0.010 42.075 42.059 0.043 0.000 1.245 30 L HN 0.138 nan 8.230 nan 0.000 0.432 31 D N 4.361 124.788 120.400 0.044 0.000 2.280 31 D HA 0.478 5.118 4.640 -0.000 0.000 0.236 31 D C -0.715 175.595 176.300 0.017 0.000 1.082 31 D CA -0.211 53.813 54.000 0.040 0.000 0.834 31 D CB 0.842 41.664 40.800 0.036 0.000 1.100 31 D HN 0.470 nan 8.370 nan 0.000 0.486 32 I N 3.401 123.980 120.570 0.015 0.000 2.474 32 I HA 0.413 4.583 4.170 -0.000 0.000 0.294 32 I C -0.267 175.813 176.117 -0.062 0.000 1.005 32 I CA -0.870 60.406 61.300 -0.040 0.000 1.113 32 I CB 1.801 39.781 38.000 -0.034 0.000 1.289 32 I HN 0.180 nan 8.210 nan 0.000 0.436 33 K N 4.737 125.059 120.400 -0.131 0.000 2.482 33 K HA 0.582 4.902 4.320 -0.000 0.000 0.251 33 K C -1.393 175.040 176.600 -0.278 0.000 0.936 33 K CA -0.632 55.579 56.287 -0.127 0.000 0.791 33 K CB 2.959 35.413 32.500 -0.076 0.000 1.213 33 K HN 0.236 nan 8.250 nan 0.000 0.428 34 V N 4.017 123.764 119.914 -0.279 0.000 2.383 34 V HA 0.305 4.425 4.120 -0.000 0.000 0.275 34 V C -0.907 175.295 176.094 0.181 0.000 1.036 34 V CA -0.675 61.489 62.300 -0.227 0.000 0.889 34 V CB 0.194 31.727 31.823 -0.483 0.000 0.985 34 V HN 0.549 nan 8.190 nan 0.000 0.459 35 Y N 2.992 123.350 120.300 0.098 0.000 2.330 35 Y HA 0.807 5.357 4.550 -0.000 0.000 0.336 35 Y C 0.388 176.315 175.900 0.044 0.000 1.036 35 Y CA -1.407 56.782 58.100 0.149 0.000 1.125 35 Y CB 1.765 40.277 38.460 0.086 0.000 1.194 35 Y HN 0.729 nan 8.280 nan 0.000 0.469 36 A N 1.918 124.841 122.820 0.171 0.000 2.549 36 A HA 0.459 4.779 4.320 -0.000 0.000 0.297 36 A C 0.132 177.602 177.584 -0.189 0.000 1.061 36 A CA -0.570 51.340 52.037 -0.213 0.000 0.690 36 A CB 1.324 19.862 19.000 -0.771 0.000 1.287 36 A HN 0.644 nan 8.150 nan 0.000 0.402 37 D N 0.105 120.367 120.400 -0.230 0.000 2.183 37 D HA 0.061 4.701 4.640 -0.000 0.000 0.205 37 D C 0.589 176.780 176.300 -0.182 0.000 0.962 37 D CA 1.319 55.210 54.000 -0.181 0.000 0.849 37 D CB 0.215 40.862 40.800 -0.255 0.000 0.978 37 D HN 0.527 nan 8.370 nan 0.000 0.488 38 R N -0.900 119.413 120.500 -0.312 0.000 2.750 38 R HA 0.507 4.846 4.340 -0.000 0.000 0.281 38 R C -1.117 174.958 176.300 -0.376 0.000 0.972 38 R CA -0.719 55.254 56.100 -0.212 0.000 0.912 38 R CB 1.718 31.912 30.300 -0.177 0.000 1.187 38 R HN -0.046 nan 8.270 nan 0.000 0.464 39 F N -0.832 119.126 119.950 0.014 0.000 2.671 39 F HA 0.277 4.803 4.527 -0.000 0.000 0.373 39 F C 1.680 177.491 175.800 0.019 0.000 1.122 39 F CA -0.600 57.418 58.000 0.030 0.000 1.082 39 F CB 1.112 40.124 39.000 0.020 0.000 1.399 39 F HN 0.547 nan 8.300 nan 0.000 0.509 40 T N 0.666 115.383 114.554 0.272 0.000 3.012 40 T HA -0.233 4.117 4.350 -0.000 0.000 0.243 40 T C -1.192 173.563 174.700 0.091 0.000 1.045 40 T CA 2.410 64.594 62.100 0.140 0.000 1.158 40 T CB -1.492 67.428 68.868 0.088 0.000 0.802 40 T HN 0.421 nan 8.240 nan 0.000 0.506 41 P HA 0.245 nan 4.420 nan 0.000 0.238 41 P C 0.875 178.210 177.300 0.058 0.000 1.183 41 P CA 0.554 63.689 63.100 0.060 0.000 0.813 41 P CB -0.068 31.659 31.700 0.046 0.000 0.944 42 L N 0.215 121.477 121.223 0.065 0.000 2.928 42 L HA 0.300 4.639 4.340 -0.000 0.000 0.246 42 L C 1.000 177.908 176.870 0.063 0.000 1.239 42 L CA -0.258 54.616 54.840 0.057 0.000 1.035 42 L CB -0.480 41.608 42.059 0.048 0.000 1.360 42 L HN -0.053 nan 8.230 nan 0.000 0.529 43 T N -5.078 109.519 114.554 0.071 0.000 2.923 43 T HA 0.257 4.607 4.350 -0.000 0.000 0.281 43 T C 1.153 175.925 174.700 0.120 0.000 0.995 43 T CA -0.205 61.957 62.100 0.103 0.000 0.985 43 T CB 1.707 70.622 68.868 0.078 0.000 1.114 43 T HN 0.029 nan 8.240 nan 0.000 0.548 44 T N 1.113 115.768 114.554 0.168 0.000 2.821 44 T HA -0.060 4.290 4.350 -0.000 0.000 0.267 44 T C 2.109 176.839 174.700 0.050 0.000 1.046 44 T CA 1.869 64.030 62.100 0.102 0.000 1.139 44 T CB -0.926 68.012 68.868 0.116 0.000 0.871 44 T HN 0.825 nan 8.240 nan 0.000 0.454 45 T N 2.478 117.067 114.554 0.059 0.000 2.699 45 T HA -0.171 4.179 4.350 -0.000 0.000 0.268 45 T C 1.598 176.317 174.700 0.031 0.000 1.036 45 T CA 1.369 63.490 62.100 0.034 0.000 1.147 45 T CB -0.486 68.409 68.868 0.046 0.000 0.862 45 T HN 0.438 nan 8.240 nan 0.000 0.446 46 D N 0.618 121.044 120.400 0.044 0.000 2.218 46 D HA -0.047 4.593 4.640 -0.000 0.000 0.204 46 D C 2.057 178.371 176.300 0.023 0.000 0.976 46 D CA 0.731 54.754 54.000 0.039 0.000 0.853 46 D CB -0.059 40.769 40.800 0.047 0.000 0.939 46 D HN 0.286 nan 8.370 nan 0.000 0.481 47 V N 1.128 121.049 119.914 0.012 0.000 2.878 47 V HA 0.039 4.159 4.120 -0.000 0.000 0.250 47 V C 1.206 177.295 176.094 -0.009 0.000 1.075 47 V CA 0.349 62.646 62.300 -0.005 0.000 1.096 47 V CB -0.277 31.529 31.823 -0.029 0.000 0.724 47 V HN 0.097 nan 8.190 nan 0.000 0.467 48 A N 0.277 123.087 122.820 -0.018 0.000 2.488 48 A HA 0.516 4.835 4.320 -0.000 0.000 0.249 48 A C 1.683 179.246 177.584 -0.035 0.000 1.083 48 A CA 0.544 52.558 52.037 -0.038 0.000 0.768 48 A CB 0.398 19.364 19.000 -0.055 0.000 1.017 48 A HN 0.473 nan 8.150 nan 0.000 0.496 49 A N 2.330 125.124 122.820 -0.043 0.000 1.908 49 A HA 0.287 4.607 4.320 -0.000 0.000 0.218 49 A C 1.979 179.517 177.584 -0.078 0.000 1.181 49 A CA 2.057 54.070 52.037 -0.039 0.000 0.627 49 A CB -0.846 18.130 19.000 -0.040 0.000 0.818 49 A HN 2.683 nan 8.150 nan 0.000 0.445 50 G N -2.752 105.977 108.800 -0.118 0.000 2.148 50 G HA2 -0.080 3.880 3.960 -0.000 0.000 0.203 50 G HA3 -0.080 3.880 3.960 -0.000 0.000 0.203 50 G C 0.025 174.825 174.900 -0.166 0.000 0.993 50 G CA 0.090 45.106 45.100 -0.138 0.000 0.661 50 G HN 0.975 nan 8.290 nan 0.000 0.518 51 L N 0.590 121.700 121.223 -0.188 0.000 2.499 51 L HA 0.566 4.906 4.340 -0.000 0.000 0.273 51 L C 0.543 177.348 176.870 -0.108 0.000 1.195 51 L CA -0.706 54.011 54.840 -0.205 0.000 0.882 51 L CB 0.324 42.187 42.059 -0.327 0.000 1.133 51 L HN 0.238 nan 8.230 nan 0.000 0.483 52 W N 7.160 128.334 121.300 -0.209 0.000 2.387 52 W HA 0.457 5.117 4.660 0.000 0.000 0.310 52 W C -0.382 176.021 176.519 -0.194 0.000 1.181 52 W CA -0.161 57.108 57.345 -0.126 0.000 1.333 52 W CB 0.183 29.636 29.460 -0.011 0.000 1.286 52 W HN 0.623 nan 8.180 nan 0.000 0.455 53 Q N 7.482 126.972 119.800 -0.518 0.000 2.443 53 Q HA 0.217 4.557 4.340 -0.000 0.000 0.241 53 Q C -2.593 172.932 176.000 -0.792 0.000 0.880 53 Q CA -1.467 53.896 55.803 -0.733 0.000 0.974 53 Q CB 1.890 30.415 28.738 -0.356 0.000 1.482 53 Q HN 0.169 nan 8.270 nan 0.000 0.448 54 P HA 0.144 nan 4.420 nan 0.000 0.277 54 P C -0.958 176.249 177.300 -0.155 0.000 1.276 54 P CA -0.296 62.376 63.100 -0.712 0.000 0.788 54 P CB 0.362 31.622 31.700 -0.734 0.000 1.114 55 Y N -0.620 119.606 120.300 -0.123 0.000 2.550 55 Y HA 0.003 4.553 4.550 -0.000 0.000 0.343 55 Y C 1.986 178.021 175.900 0.225 0.000 1.245 55 Y CA -0.182 57.934 58.100 0.027 0.000 1.462 55 Y CB -0.765 37.655 38.460 -0.066 0.000 1.340 55 Y HN 0.206 nan 8.280 nan 0.000 0.604 56 L N 0.815 122.261 121.223 0.372 0.000 2.017 56 L HA -0.119 4.221 4.340 -0.000 0.000 0.208 56 L C 1.163 178.132 176.870 0.166 0.000 1.073 56 L CA 1.301 56.339 54.840 0.331 0.000 0.745 56 L CB -0.727 41.462 42.059 0.215 0.000 0.894 56 L HN 0.592 nan 8.230 nan 0.000 0.432 57 S N -0.862 114.901 115.700 0.104 0.000 2.601 57 S HA 0.128 4.598 4.470 -0.000 0.000 0.271 57 S C -0.049 174.583 174.600 0.054 0.000 1.305 57 S CA -0.994 57.229 58.200 0.039 0.000 1.022 57 S CB 1.136 64.338 63.200 0.003 0.000 0.940 57 S HN 0.058 nan 8.310 nan 0.000 0.525 58 D N 2.977 123.380 120.400 0.006 0.000 2.449 58 D HA 0.200 4.840 4.640 -0.000 0.000 0.236 58 D C -1.698 174.600 176.300 -0.003 0.000 1.149 58 D CA -0.239 53.755 54.000 -0.010 0.000 0.878 58 D CB 0.422 41.200 40.800 -0.037 0.000 1.198 58 D HN 0.520 nan 8.370 nan 0.000 0.446 59 P HA 0.133 nan 4.420 nan 0.000 0.276 59 P C 0.537 177.824 177.300 -0.021 0.000 1.244 59 P CA -0.480 62.601 63.100 -0.032 0.000 0.801 59 P CB 1.126 32.772 31.700 -0.089 0.000 1.006 60 N N 0.706 119.410 118.700 0.008 0.000 2.062 60 N HA -0.114 4.626 4.740 -0.000 0.000 0.191 60 N C 0.659 176.153 175.510 -0.026 0.000 1.042 60 N CA 1.141 54.192 53.050 0.002 0.000 0.845 60 N CB -0.519 37.985 38.487 0.027 0.000 1.024 60 N HN 0.467 nan 8.380 nan 0.000 0.424 61 N N 2.398 121.078 118.700 -0.033 0.000 2.405 61 N HA 0.058 4.798 4.740 -0.000 0.000 0.260 61 N C -1.738 173.675 175.510 -0.162 0.000 1.152 61 N CA -1.639 51.358 53.050 -0.089 0.000 0.948 61 N CB 1.222 39.662 38.487 -0.079 0.000 1.111 61 N HN 0.105 nan 8.380 nan 0.000 0.485 62 P HA -0.136 nan 4.420 nan 0.000 0.223 62 P C 0.733 177.860 177.300 -0.289 0.000 1.151 62 P CA 1.041 64.036 63.100 -0.176 0.000 0.787 62 P CB 0.468 32.091 31.700 -0.129 0.000 0.788 63 Q N 0.150 119.692 119.800 -0.429 0.000 2.226 63 Q HA -0.163 4.176 4.340 -0.000 0.000 0.204 63 Q C 2.084 177.354 176.000 -1.217 0.000 0.975 63 Q CA 1.194 56.531 55.803 -0.776 0.000 0.866 63 Q CB -0.240 27.971 28.738 -0.878 0.000 0.915 63 Q HN 0.473 nan 8.270 nan 0.000 0.440 64 E N 0.259 119.952 120.200 -0.845 0.000 2.110 64 E HA -0.175 4.175 4.350 -0.000 0.000 0.193 64 E C 1.957 178.450 176.600 -0.179 0.000 0.988 64 E CA 0.812 56.969 56.400 -0.405 0.000 0.804 64 E CB -0.118 29.541 29.700 -0.069 0.000 0.745 64 E HN 0.339 nan 8.360 nan 0.000 0.458 65 A N 1.828 124.534 122.820 -0.191 0.000 1.940 65 A HA -0.246 4.074 4.320 -0.000 0.000 0.219 65 A C 1.759 179.329 177.584 -0.022 0.000 1.176 65 A CA 1.779 53.770 52.037 -0.077 0.000 0.631 65 A CB -0.286 18.670 19.000 -0.073 0.000 0.814 65 A HN 0.118 nan 8.150 nan 0.000 0.446 66 D N -1.347 118.980 120.400 -0.121 0.000 2.137 66 D HA -0.114 4.526 4.640 -0.000 0.000 0.202 66 D C 1.763 178.156 176.300 0.155 0.000 0.970 66 D CA 0.786 54.771 54.000 -0.025 0.000 0.837 66 D CB -0.292 40.443 40.800 -0.109 0.000 0.981 66 D HN 0.663 nan 8.370 nan 0.000 0.475 67 W N 1.752 123.117 121.300 0.107 0.000 2.342 67 W HA -0.059 4.601 4.660 -0.000 0.000 0.297 67 W C 2.483 179.120 176.519 0.197 0.000 1.213 67 W CA 0.337 57.757 57.345 0.125 0.000 1.251 67 W CB -1.345 28.180 29.460 0.109 0.000 1.136 67 W HN -0.063 nan 8.180 nan 0.000 0.526 68 S N 0.095 116.038 115.700 0.405 0.000 2.356 68 S HA -0.251 4.219 4.470 -0.000 0.000 0.223 68 S C 1.768 176.760 174.600 0.652 0.000 1.032 68 S CA 1.853 60.318 58.200 0.442 0.000 1.005 68 S CB -0.481 62.835 63.200 0.194 0.000 0.867 68 S HN 0.219 nan 8.310 nan 0.000 0.449 69 Q N 1.669 121.730 119.800 0.435 0.000 2.050 69 Q HA -0.127 4.213 4.340 -0.000 0.000 0.202 69 Q C 2.072 178.271 176.000 0.331 0.000 0.980 69 Q CA 1.751 57.752 55.803 0.330 0.000 0.840 69 Q CB -0.498 28.355 28.738 0.192 0.000 0.898 69 Q HN 0.608 nan 8.270 nan 0.000 0.424 70 Q N -0.840 119.161 119.800 0.335 0.000 2.061 70 Q HA -0.155 4.185 4.340 -0.000 0.000 0.204 70 Q C 2.137 178.390 176.000 0.421 0.000 0.984 70 Q CA 1.965 57.975 55.803 0.346 0.000 0.846 70 Q CB -0.303 28.629 28.738 0.325 0.000 0.902 70 Q HN 0.423 nan 8.270 nan 0.000 0.421 71 T N 1.065 115.891 114.554 0.453 0.000 2.684 71 T HA -0.189 4.161 4.350 -0.000 0.000 0.267 71 T C 1.423 176.297 174.700 0.290 0.000 1.036 71 T CA 1.359 63.712 62.100 0.422 0.000 1.148 71 T CB -0.484 68.644 68.868 0.433 0.000 0.863 71 T HN 0.252 nan 8.240 nan 0.000 0.436 72 F N 2.103 122.110 119.950 0.094 0.000 2.095 72 F HA -0.163 4.364 4.527 -0.000 0.000 0.298 72 F C 2.044 177.712 175.800 -0.221 0.000 1.104 72 F CA 1.482 59.234 58.000 -0.414 0.000 1.232 72 F CB -0.176 38.284 39.000 -0.900 0.000 0.987 72 F HN 0.062 nan 8.300 nan 0.000 0.475 73 D N -1.070 119.442 120.400 0.188 0.000 2.144 73 D HA -0.206 4.434 4.640 -0.000 0.000 0.200 73 D C 1.894 178.236 176.300 0.069 0.000 0.978 73 D CA 1.172 55.254 54.000 0.136 0.000 0.833 73 D CB -0.688 40.225 40.800 0.187 0.000 0.961 73 D HN 0.381 nan 8.370 nan 0.000 0.470 74 Y N 1.569 121.857 120.300 -0.021 0.000 2.114 74 Y HA -0.162 4.388 4.550 -0.000 0.000 0.284 74 Y C 2.163 177.955 175.900 -0.180 0.000 1.143 74 Y CA 1.368 59.402 58.100 -0.111 0.000 1.135 74 Y CB -0.577 37.686 38.460 -0.329 0.000 0.980 74 Y HN -0.097 nan 8.280 nan 0.000 0.499 75 L N -0.837 120.153 121.223 -0.388 0.000 2.046 75 L HA -0.204 4.136 4.340 -0.000 0.000 0.208 75 L C 2.434 179.009 176.870 -0.491 0.000 1.077 75 L CA 1.058 55.576 54.840 -0.536 0.000 0.747 75 L CB -0.758 41.016 42.059 -0.474 0.000 0.896 75 L HN 0.305 nan 8.230 nan 0.000 0.432 76 L N 0.217 121.133 121.223 -0.512 0.000 2.042 76 L HA -0.223 4.117 4.340 -0.000 0.000 0.210 76 L C 2.771 179.478 176.870 -0.271 0.000 1.076 76 L CA 2.207 56.789 54.840 -0.429 0.000 0.749 76 L CB -0.608 41.237 42.059 -0.356 0.000 0.893 76 L HN 0.378 nan 8.230 nan 0.000 0.432 77 S N -2.681 112.886 115.700 -0.222 0.000 2.507 77 S HA -0.159 4.311 4.470 -0.000 0.000 0.235 77 S C 1.492 175.861 174.600 -0.386 0.000 0.988 77 S CA 1.068 59.134 58.200 -0.224 0.000 0.944 77 S CB -0.731 62.370 63.200 -0.165 0.000 0.762 77 S HN 0.677 nan 8.310 nan 0.000 0.526 78 H N -0.767 118.080 119.070 -0.371 0.000 2.652 78 H HA 0.427 4.983 4.556 -0.000 0.000 0.274 78 H C 1.729 176.858 175.328 -0.332 0.000 1.021 78 H CA 0.339 56.165 56.048 -0.370 0.000 1.187 78 H CB 0.598 30.036 29.762 -0.540 0.000 1.505 78 H HN 0.269 nan 8.280 nan 0.000 0.530 79 V N 0.400 120.141 119.914 -0.289 0.000 2.358 79 V HA -0.204 3.916 4.120 -0.000 0.000 0.246 79 V C 1.199 177.060 176.094 -0.388 0.000 1.047 79 V CA 1.794 63.863 62.300 -0.386 0.000 1.035 79 V CB -0.112 31.401 31.823 -0.515 0.000 0.658 79 V HN 0.577 nan 8.190 nan 0.000 0.452 80 H N -0.295 118.715 119.070 -0.101 0.000 2.537 80 H HA 0.334 4.890 4.556 0.000 0.000 0.295 80 H C 0.872 176.153 175.328 -0.077 0.000 1.054 80 H CA 0.536 56.540 56.048 -0.073 0.000 1.156 80 H CB 0.097 29.822 29.762 -0.062 0.000 1.468 80 H HN 0.425 nan 8.280 nan 0.000 0.551 81 S N 1.621 117.301 115.700 -0.034 0.000 2.537 81 S HA 0.159 4.629 4.470 -0.000 0.000 0.275 81 S C -1.397 173.193 174.600 -0.016 0.000 1.272 81 S CA -1.331 56.847 58.200 -0.037 0.000 1.050 81 S CB 1.522 64.676 63.200 -0.077 0.000 0.961 81 S HN -0.027 nan 8.310 nan 0.000 0.496 82 P HA -0.095 nan 4.420 nan 0.000 0.218 82 P C 0.585 177.890 177.300 0.008 0.000 1.146 82 P CA 1.085 64.191 63.100 0.009 0.000 0.813 82 P CB -0.004 31.706 31.700 0.017 0.000 0.778 83 N N -0.728 117.977 118.700 0.009 0.000 2.463 83 N HA 0.030 4.770 4.740 -0.000 0.000 0.181 83 N C 1.603 177.073 175.510 -0.067 0.000 1.078 83 N CA 0.774 53.829 53.050 0.008 0.000 0.902 83 N CB -0.407 38.117 38.487 0.062 0.000 0.970 83 N HN 0.084 nan 8.380 nan 0.000 0.451 84 A N 2.032 124.798 122.820 -0.089 0.000 1.958 84 A HA -0.258 4.062 4.320 -0.000 0.000 0.221 84 A C 2.160 179.689 177.584 -0.093 0.000 1.178 84 A CA 1.591 53.547 52.037 -0.135 0.000 0.642 84 A CB -0.617 18.311 19.000 -0.120 0.000 0.816 84 A HN 0.377 nan 8.150 nan 0.000 0.453 85 E N -0.074 120.102 120.200 -0.040 0.000 2.085 85 E HA -0.263 4.087 4.350 -0.000 0.000 0.194 85 E C 1.659 178.257 176.600 -0.003 0.000 0.994 85 E CA 1.500 57.894 56.400 -0.009 0.000 0.801 85 E CB -0.232 29.465 29.700 -0.005 0.000 0.743 85 E HN 0.613 nan 8.360 nan 0.000 0.453 86 N N 0.427 119.124 118.700 -0.005 0.000 2.149 86 N HA -0.172 4.568 4.740 -0.000 0.000 0.188 86 N C 1.723 177.240 175.510 0.011 0.000 1.019 86 N CA 0.945 54.019 53.050 0.040 0.000 0.857 86 N CB -0.291 38.269 38.487 0.123 0.000 0.997 86 N HN 0.167 nan 8.380 nan 0.000 0.426 87 L N -0.354 120.787 121.223 -0.138 0.000 2.492 87 L HA 0.193 4.533 4.340 -0.000 0.000 0.223 87 L C 1.244 178.090 176.870 -0.040 0.000 1.132 87 L CA 0.517 55.268 54.840 -0.149 0.000 0.850 87 L CB -0.701 41.118 42.059 -0.401 0.000 0.966 87 L HN 0.249 nan 8.230 nan 0.000 0.454 88 G N 0.492 109.286 108.800 -0.009 0.000 2.295 88 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.287 88 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.287 88 G C 0.048 174.952 174.900 0.007 0.000 1.055 88 G CA 0.304 45.442 45.100 0.063 0.000 0.922 88 G HN 0.262 nan 8.290 nan 0.000 0.503 89 L N 0.145 121.334 121.223 -0.057 0.000 2.317 89 L HA 0.922 5.262 4.340 -0.000 0.000 0.281 89 L C 0.217 177.062 176.870 -0.042 0.000 1.024 89 L CA -1.161 53.550 54.840 -0.216 0.000 0.810 89 L CB 1.043 42.925 42.059 -0.294 0.000 1.240 89 L HN 0.450 nan 8.230 nan 0.000 0.427 90 F N 2.304 122.142 119.950 -0.186 0.000 2.770 90 F HA 0.454 4.980 4.527 -0.000 0.000 0.313 90 F C -1.826 173.884 175.800 -0.150 0.000 1.154 90 F CA -1.216 56.682 58.000 -0.169 0.000 0.923 90 F CB 0.825 39.758 39.000 -0.112 0.000 1.301 90 F HN 0.149 nan 8.300 nan 0.000 0.449 91 L N 2.671 123.953 121.223 0.098 0.000 2.395 91 L HA 0.635 4.975 4.340 -0.000 0.000 0.269 91 L C -0.419 176.572 176.870 0.202 0.000 1.133 91 L CA -0.679 54.193 54.840 0.053 0.000 0.812 91 L CB 1.538 43.627 42.059 0.051 0.000 1.125 91 L HN 0.744 nan 8.230 nan 0.000 0.452 92 I N 0.872 121.525 120.570 0.137 0.000 2.775 92 I HA 0.328 4.498 4.170 -0.000 0.000 0.295 92 I C -0.838 175.363 176.117 0.139 0.000 1.287 92 I CA 0.017 61.426 61.300 0.181 0.000 1.029 92 I CB 2.318 40.482 38.000 0.273 0.000 1.282 92 I HN 0.523 nan 8.210 nan 0.000 0.426 93 S N 3.207 118.886 115.700 -0.035 0.000 2.664 93 S HA 1.028 5.498 4.470 -0.000 0.000 0.304 93 S C -0.255 173.758 174.600 -0.980 0.000 1.099 93 S CA -0.176 57.795 58.200 -0.382 0.000 1.003 93 S CB 1.862 64.946 63.200 -0.192 0.000 1.092 93 S HN 1.048 nan 8.310 nan 0.000 0.525 94 G N 0.165 107.786 108.800 -1.964 0.000 2.320 94 G HA2 0.472 4.431 3.960 -0.000 0.000 0.296 94 G HA3 0.472 4.431 3.960 -0.000 0.000 0.296 94 G C -2.511 171.288 174.900 -1.835 0.000 1.306 94 G CA -0.746 43.002 45.100 -2.254 0.000 0.836 94 G HN 0.474 nan 8.290 nan 0.000 0.517 95 Y N 0.435 120.281 120.300 -0.757 0.000 2.377 95 Y HA 0.563 5.113 4.550 -0.000 0.000 0.339 95 Y C 0.557 176.406 175.900 -0.084 0.000 1.011 95 Y CA -1.002 56.924 58.100 -0.290 0.000 1.093 95 Y CB 1.871 40.150 38.460 -0.302 0.000 1.201 95 Y HN 0.281 nan 8.280 nan 0.000 0.455 96 N N 3.708 122.490 118.700 0.138 0.000 2.408 96 N HA 0.493 5.233 4.740 -0.000 0.000 0.280 96 N C -1.520 173.753 175.510 -0.394 0.000 1.002 96 N CA -0.455 52.571 53.050 -0.040 0.000 0.907 96 N CB 1.668 40.229 38.487 0.123 0.000 1.161 96 N HN 0.517 nan 8.380 nan 0.000 0.488 97 L N 3.148 123.962 121.223 -0.683 0.000 2.341 97 L HA 0.597 4.937 4.340 -0.000 0.000 0.278 97 L C -0.941 175.450 176.870 -0.799 0.000 1.005 97 L CA -0.671 53.716 54.840 -0.755 0.000 0.818 97 L CB 0.961 42.334 42.059 -1.143 0.000 1.259 97 L HN 0.361 nan 8.230 nan 0.000 0.418 98 F N 0.237 120.148 119.950 -0.064 0.000 2.611 98 F HA 0.409 4.936 4.527 -0.000 0.000 0.324 98 F C 1.227 177.120 175.800 0.155 0.000 1.061 98 F CA -0.762 57.285 58.000 0.078 0.000 0.954 98 F CB 1.339 40.393 39.000 0.090 0.000 1.301 98 F HN 0.413 nan 8.300 nan 0.000 0.482 99 H N -0.744 118.587 119.070 0.435 0.000 2.551 99 H HA 0.214 4.770 4.556 -0.000 0.000 0.266 99 H C -0.035 175.404 175.328 0.184 0.000 0.964 99 H CA 0.741 56.925 56.048 0.226 0.000 1.180 99 H CB 0.651 30.466 29.762 0.088 0.000 1.408 99 H HN 0.411 nan 8.280 nan 0.000 0.563 100 E N -0.150 120.223 120.200 0.287 0.000 2.445 100 E HA 0.462 4.812 4.350 -0.000 0.000 0.279 100 E C -0.892 175.614 176.600 -0.158 0.000 1.018 100 E CA -0.898 55.553 56.400 0.085 0.000 0.816 100 E CB 2.441 32.163 29.700 0.036 0.000 1.356 100 E HN 0.116 nan 8.360 nan 0.000 0.462 101 A N 1.492 124.036 122.820 -0.459 0.000 2.565 101 A HA 0.321 4.641 4.320 -0.000 0.000 0.237 101 A C -0.185 177.050 177.584 -0.582 0.000 1.053 101 A CA 0.623 52.056 52.037 -1.006 0.000 0.755 101 A CB -0.227 18.367 19.000 -0.677 0.000 0.980 101 A HN 0.361 nan 8.150 nan 0.000 0.506 102 I N 2.955 123.185 120.570 -0.566 0.000 2.802 102 I HA 0.451 4.621 4.170 -0.000 0.000 0.298 102 I C -2.274 173.803 176.117 -0.067 0.000 1.176 102 I CA -1.740 59.378 61.300 -0.303 0.000 1.025 102 I CB 2.514 40.161 38.000 -0.588 0.000 1.243 102 I HN 0.458 nan 8.210 nan 0.000 0.424 103 P HA 0.227 nan 4.420 nan 0.000 0.275 103 P C -1.236 176.036 177.300 -0.045 0.000 1.227 103 P CA -0.369 62.708 63.100 -0.039 0.000 0.781 103 P CB 0.281 31.930 31.700 -0.085 0.000 0.906 104 D N 3.376 123.695 120.400 -0.135 0.000 2.629 104 D HA -0.011 4.629 4.640 -0.000 0.000 0.228 104 D C -1.701 174.239 176.300 -0.600 0.000 1.127 104 D CA 0.047 53.769 54.000 -0.463 0.000 0.855 104 D CB -0.467 40.060 40.800 -0.454 0.000 1.180 104 D HN 0.322 nan 8.370 nan 0.000 0.484 105 P HA 0.165 nan 4.420 nan 0.000 0.279 105 P C 0.227 177.005 177.300 -0.869 0.000 1.276 105 P CA -0.523 62.009 63.100 -0.947 0.000 0.801 105 P CB 0.903 31.638 31.700 -1.608 0.000 1.127 106 S N -0.129 115.210 115.700 -0.602 0.000 2.359 106 S HA -0.102 4.368 4.470 -0.000 0.000 0.224 106 S C 1.383 175.785 174.600 -0.331 0.000 1.035 106 S CA 1.224 59.214 58.200 -0.350 0.000 1.018 106 S CB -0.728 62.388 63.200 -0.139 0.000 0.876 106 S HN 0.693 nan 8.310 nan 0.000 0.448 107 W N 3.776 124.937 121.300 -0.230 0.000 3.391 107 W HA 0.205 4.865 4.660 -0.000 0.000 0.275 107 W C 0.950 177.263 176.519 -0.343 0.000 1.318 107 W CA 0.185 57.414 57.345 -0.192 0.000 1.665 107 W CB -0.824 28.609 29.460 -0.044 0.000 1.078 107 W HN 0.427 nan 8.180 nan 0.000 0.732 108 K N 0.804 120.817 120.400 -0.644 0.000 2.152 108 K HA -0.191 4.129 4.320 -0.000 0.000 0.206 108 K C 0.839 177.205 176.600 -0.390 0.000 1.048 108 K CA 1.812 57.573 56.287 -0.876 0.000 0.933 108 K CB -0.389 31.328 32.500 -1.305 0.000 0.721 108 K HN -0.064 nan 8.250 nan 0.000 0.447 109 D N 0.441 120.690 120.400 -0.252 0.000 2.339 109 D HA 0.021 4.661 4.640 -0.000 0.000 0.217 109 D C 0.996 177.206 176.300 -0.150 0.000 1.050 109 D CA 0.552 54.461 54.000 -0.151 0.000 0.856 109 D CB 0.573 41.300 40.800 -0.121 0.000 0.922 109 D HN 0.281 nan 8.370 nan 0.000 0.518 110 T N 0.500 114.945 114.554 -0.181 0.000 2.814 110 T HA -0.004 4.345 4.350 -0.000 0.000 0.254 110 T C 1.432 175.664 174.700 -0.780 0.000 1.037 110 T CA 0.411 62.276 62.100 -0.392 0.000 1.143 110 T CB 0.046 68.752 68.868 -0.269 0.000 0.866 110 T HN 0.059 nan 8.240 nan 0.000 0.431 111 V N 0.743 120.331 119.914 -0.542 0.000 3.376 111 V HA 0.369 4.489 4.120 -0.000 0.000 0.303 111 V C 0.007 176.075 176.094 -0.043 0.000 1.100 111 V CA -1.132 60.950 62.300 -0.364 0.000 1.126 111 V CB -0.129 31.679 31.823 -0.025 0.000 1.085 111 V HN 0.057 nan 8.190 nan 0.000 0.480 112 L N 2.462 123.793 121.223 0.178 0.000 2.292 112 L HA 0.668 5.008 4.340 -0.000 0.000 0.284 112 L C 1.280 178.301 176.870 0.253 0.000 1.065 112 L CA 1.099 56.060 54.840 0.202 0.000 0.806 112 L CB 0.225 42.421 42.059 0.228 0.000 1.175 112 L HN 1.215 nan 8.230 nan 0.000 0.431 113 G N 2.970 111.891 108.800 0.202 0.000 2.395 113 G HA2 -0.354 3.606 3.960 -0.000 0.000 0.300 113 G HA3 -0.354 3.606 3.960 -0.000 0.000 0.300 113 G C 0.222 175.289 174.900 0.279 0.000 0.998 113 G CA 0.122 45.349 45.100 0.211 0.000 1.046 113 G HN 0.514 nan 8.290 nan 0.000 0.513 114 F N 1.098 121.131 119.950 0.139 0.000 2.629 114 F HA 0.453 4.980 4.527 -0.000 0.000 0.377 114 F C 1.156 177.011 175.800 0.092 0.000 1.101 114 F CA 0.698 58.771 58.000 0.123 0.000 1.301 114 F CB 0.511 39.476 39.000 -0.060 0.000 1.062 114 F HN 0.679 nan 8.300 nan 0.000 0.583 115 R N 3.365 123.565 120.500 -0.500 0.000 2.728 115 R HA 0.461 4.800 4.340 -0.000 0.000 0.274 115 R C -1.826 174.253 176.300 -0.368 0.000 1.030 115 R CA -1.414 54.530 56.100 -0.259 0.000 0.876 115 R CB 1.047 31.316 30.300 -0.051 0.000 1.259 115 R HN 0.451 nan 8.270 nan 0.000 0.468 116 K N 1.071 121.391 120.400 -0.133 0.000 2.144 116 K HA 0.363 4.683 4.320 -0.000 0.000 0.270 116 K C -0.155 176.426 176.600 -0.032 0.000 1.005 116 K CA -0.660 55.589 56.287 -0.063 0.000 0.932 116 K CB 0.980 33.472 32.500 -0.014 0.000 1.021 116 K HN 0.309 nan 8.250 nan 0.000 0.462 117 L N 2.457 123.670 121.223 -0.016 0.000 2.485 117 L HA 0.041 4.381 4.340 -0.000 0.000 0.275 117 L C 0.909 177.791 176.870 0.019 0.000 1.207 117 L CA 0.028 54.893 54.840 0.041 0.000 0.855 117 L CB 0.220 42.342 42.059 0.105 0.000 1.114 117 L HN 0.799 nan 8.230 nan 0.000 0.485 118 T N -0.651 113.917 114.554 0.025 0.000 2.918 118 T HA 0.277 4.627 4.350 -0.000 0.000 0.283 118 T C -1.858 172.864 174.700 0.037 0.000 1.001 118 T CA -1.941 60.172 62.100 0.021 0.000 1.041 118 T CB 1.562 70.428 68.868 -0.003 0.000 1.028 118 T HN 0.323 nan 8.240 nan 0.000 0.511 119 P HA -0.139 nan 4.420 nan 0.000 0.217 119 P C 1.552 178.867 177.300 0.026 0.000 1.151 119 P CA 1.255 64.381 63.100 0.043 0.000 0.849 119 P CB 0.065 31.786 31.700 0.035 0.000 0.787 120 R N -0.483 120.021 120.500 0.007 0.000 2.115 120 R HA -0.103 4.237 4.340 -0.000 0.000 0.230 120 R C 2.228 178.509 176.300 -0.032 0.000 1.111 120 R CA 1.195 57.285 56.100 -0.017 0.000 0.976 120 R CB -0.460 29.825 30.300 -0.025 0.000 0.870 120 R HN 0.359 nan 8.270 nan 0.000 0.445 121 E N 0.565 120.764 120.200 -0.000 0.000 2.107 121 E HA -0.129 4.220 4.350 -0.000 0.000 0.191 121 E C 1.878 178.502 176.600 0.040 0.000 0.982 121 E CA 0.838 57.251 56.400 0.021 0.000 0.809 121 E CB 0.022 29.796 29.700 0.123 0.000 0.756 121 E HN 0.241 nan 8.360 nan 0.000 0.459 122 L N 1.154 122.435 121.223 0.097 0.000 2.201 122 L HA -0.156 4.184 4.340 -0.000 0.000 0.212 122 L C 1.751 178.669 176.870 0.079 0.000 1.105 122 L CA 0.671 55.607 54.840 0.160 0.000 0.775 122 L CB -0.173 41.977 42.059 0.152 0.000 0.913 122 L HN 0.041 nan 8.230 nan 0.000 0.440 123 D N 0.100 120.498 120.400 -0.003 0.000 2.221 123 D HA -0.193 4.447 4.640 -0.000 0.000 0.204 123 D C 2.176 178.397 176.300 -0.132 0.000 0.982 123 D CA 1.320 55.295 54.000 -0.042 0.000 0.857 123 D CB -0.071 40.701 40.800 -0.048 0.000 0.934 123 D HN 0.395 nan 8.370 nan 0.000 0.475 124 M N -0.651 118.764 119.600 -0.307 0.000 2.557 124 M HA -0.050 4.429 4.480 -0.000 0.000 0.259 124 M C -0.197 175.684 176.300 -0.699 0.000 1.086 124 M CA 0.699 55.638 55.300 -0.602 0.000 1.096 124 M CB 0.126 32.129 32.600 -0.994 0.000 1.424 124 M HN -0.155 nan 8.290 nan 0.000 0.488 125 F N -0.765 119.164 119.950 -0.035 0.000 2.676 125 F HA 0.349 4.875 4.527 -0.000 0.000 0.371 125 F C -1.968 173.882 175.800 0.085 0.000 1.141 125 F CA -2.573 55.442 58.000 0.024 0.000 1.133 125 F CB 0.289 39.288 39.000 -0.000 0.000 1.376 125 F HN -0.182 nan 8.300 nan 0.000 0.491 126 P HA -0.134 nan 4.420 nan 0.000 0.216 126 P C 0.700 178.042 177.300 0.071 0.000 1.150 126 P CA 1.426 64.586 63.100 0.099 0.000 0.837 126 P CB 0.350 32.083 31.700 0.055 0.000 0.786 127 D N -2.318 118.098 120.400 0.027 0.000 2.319 127 D HA 0.042 4.682 4.640 -0.000 0.000 0.230 127 D C -0.187 175.766 176.300 -0.577 0.000 1.094 127 D CA 0.542 54.388 54.000 -0.257 0.000 0.856 127 D CB -0.221 40.336 40.800 -0.404 0.000 0.915 127 D HN 0.287 nan 8.370 nan 0.000 0.517 128 Y N -1.301 119.038 120.300 0.064 0.000 2.470 128 Y HA 0.486 5.036 4.550 -0.000 0.000 0.341 128 Y C 1.126 177.084 175.900 0.096 0.000 1.021 128 Y CA -1.083 57.022 58.100 0.008 0.000 1.025 128 Y CB 2.502 40.893 38.460 -0.116 0.000 1.266 128 Y HN -0.176 nan 8.280 nan 0.000 0.448 129 G N 0.896 109.859 108.800 0.270 0.000 3.377 129 G HA2 0.188 4.148 3.960 -0.000 0.000 0.257 129 G HA3 0.188 4.148 3.960 -0.000 0.000 0.257 129 G C -1.182 173.921 174.900 0.338 0.000 1.038 129 G CA 0.179 45.428 45.100 0.248 0.000 0.809 129 G HN 0.494 nan 8.290 nan 0.000 0.526 130 Y N -0.649 119.765 120.300 0.190 0.000 2.592 130 Y HA 0.574 5.124 4.550 -0.000 0.000 0.334 130 Y C -0.116 175.910 175.900 0.209 0.000 1.136 130 Y CA -0.275 57.937 58.100 0.187 0.000 1.042 130 Y CB 1.869 40.427 38.460 0.164 0.000 1.325 130 Y HN 0.324 nan 8.280 nan 0.000 0.457 131 G N 1.506 110.101 108.800 -0.342 0.000 2.356 131 G HA2 0.403 4.363 3.960 -0.000 0.000 0.294 131 G HA3 0.403 4.363 3.960 -0.000 0.000 0.294 131 G C -2.385 172.452 174.900 -0.104 0.000 1.423 131 G CA -0.927 44.075 45.100 -0.163 0.000 0.806 131 G HN 0.472 nan 8.290 nan 0.000 0.527 132 W N -0.887 120.453 121.300 0.067 0.000 2.762 132 W HA 0.828 5.487 4.660 -0.000 0.000 0.355 132 W C -1.062 175.471 176.519 0.024 0.000 1.124 132 W CA -1.766 55.532 57.345 -0.078 0.000 1.141 132 W CB 1.448 30.875 29.460 -0.055 0.000 1.432 132 W HN 0.463 nan 8.180 nan 0.000 0.586 133 F N 2.225 122.168 119.950 -0.012 0.000 2.578 133 F HA 0.528 5.055 4.527 0.000 0.000 0.311 133 F C -0.145 175.652 175.800 -0.006 0.000 1.094 133 F CA -0.323 57.602 58.000 -0.125 0.000 0.923 133 F CB 1.373 40.239 39.000 -0.225 0.000 1.230 133 F HN 0.417 nan 8.300 nan 0.000 0.450 134 H N 0.966 119.861 119.070 -0.291 0.000 2.917 134 H HA 0.349 4.905 4.556 -0.000 0.000 0.299 134 H C -1.944 173.360 175.328 -0.039 0.000 1.418 134 H CA -0.997 55.081 56.048 0.050 0.000 1.138 134 H CB 1.296 31.253 29.762 0.326 0.000 1.830 134 H HN 0.433 nan 8.280 nan 0.000 0.514 135 T N 1.495 116.213 114.554 0.273 0.000 2.771 135 T HA 0.429 4.779 4.350 -0.000 0.000 0.281 135 T C -0.010 174.955 174.700 0.442 0.000 0.982 135 T CA -0.215 62.021 62.100 0.227 0.000 0.978 135 T CB 1.401 70.399 68.868 0.217 0.000 0.930 135 T HN 0.601 nan 8.240 nan 0.000 0.447 136 S N 2.828 118.758 115.700 0.384 0.000 3.137 136 S HA 0.852 5.322 4.470 -0.000 0.000 0.292 136 S C -1.387 173.293 174.600 0.133 0.000 1.041 136 S CA -0.697 57.753 58.200 0.418 0.000 0.956 136 S CB 0.586 64.077 63.200 0.486 0.000 1.360 136 S HN 0.552 nan 8.310 nan 0.000 0.690 137 L N 1.555 122.785 121.223 0.012 0.000 2.371 137 L HA 0.633 4.973 4.340 -0.000 0.000 0.262 137 L C -1.218 175.489 176.870 -0.272 0.000 1.006 137 L CA -0.842 53.858 54.840 -0.234 0.000 0.818 137 L CB 1.963 43.757 42.059 -0.442 0.000 1.354 137 L HN 0.509 nan 8.230 nan 0.000 0.415 138 I N 3.051 123.291 120.570 -0.551 0.000 2.406 138 I HA 0.318 4.488 4.170 -0.000 0.000 0.290 138 I C -0.892 174.888 176.117 -0.563 0.000 0.999 138 I CA -0.517 60.414 61.300 -0.614 0.000 1.124 138 I CB 2.064 39.466 38.000 -0.997 0.000 1.289 138 I HN 0.313 nan 8.210 nan 0.000 0.441 139 L N 6.915 127.921 121.223 -0.362 0.000 2.337 139 L HA 0.341 4.681 4.340 -0.000 0.000 0.269 139 L C 0.269 177.007 176.870 -0.219 0.000 1.018 139 L CA -0.213 54.423 54.840 -0.339 0.000 0.876 139 L CB 0.543 42.357 42.059 -0.407 0.000 1.236 139 L HN 0.432 nan 8.230 nan 0.000 0.436 140 E N 3.399 123.517 120.200 -0.136 0.000 2.292 140 E HA 0.040 4.390 4.350 -0.000 0.000 0.265 140 E C 1.000 177.605 176.600 0.008 0.000 1.093 140 E CA 0.538 56.918 56.400 -0.033 0.000 0.922 140 E CB 0.930 30.655 29.700 0.042 0.000 1.001 140 E HN 0.884 nan 8.360 nan 0.000 0.444 141 G N 4.505 113.307 108.800 0.004 0.000 2.529 141 G HA2 -0.380 3.580 3.960 -0.000 0.000 0.219 141 G HA3 -0.380 3.580 3.960 -0.000 0.000 0.219 141 G C 1.461 176.417 174.900 0.093 0.000 1.177 141 G CA 1.150 46.279 45.100 0.049 0.000 0.773 141 G HN 0.486 nan 8.290 nan 0.000 0.573 142 K N 0.470 120.911 120.400 0.069 0.000 2.044 142 K HA -0.168 4.152 4.320 -0.000 0.000 0.210 142 K C 2.394 179.050 176.600 0.093 0.000 1.049 142 K CA 1.858 58.188 56.287 0.072 0.000 0.927 142 K CB -0.290 32.242 32.500 0.054 0.000 0.713 142 K HN 0.435 nan 8.250 nan 0.000 0.443 143 N N -1.012 117.749 118.700 0.103 0.000 2.142 143 N HA -0.166 4.574 4.740 -0.000 0.000 0.186 143 N C 1.609 177.236 175.510 0.195 0.000 1.023 143 N CA 1.181 54.303 53.050 0.121 0.000 0.852 143 N CB -0.235 38.311 38.487 0.098 0.000 0.998 143 N HN 0.182 nan 8.380 nan 0.000 0.424 144 Y N 1.128 121.454 120.300 0.043 0.000 2.224 144 Y HA -0.086 4.464 4.550 -0.000 0.000 0.289 144 Y C 1.787 177.785 175.900 0.163 0.000 1.146 144 Y CA 0.962 59.110 58.100 0.080 0.000 1.182 144 Y CB -0.323 38.122 38.460 -0.025 0.000 0.983 144 Y HN -0.006 nan 8.280 nan 0.000 0.524 145 L N 0.136 121.434 121.223 0.125 0.000 2.042 145 L HA -0.231 4.109 4.340 -0.000 0.000 0.210 145 L C 2.505 179.396 176.870 0.034 0.000 1.076 145 L CA 2.019 56.889 54.840 0.051 0.000 0.749 145 L CB -1.294 40.814 42.059 0.082 0.000 0.893 145 L HN 0.277 nan 8.230 nan 0.000 0.432 146 Q N -1.665 118.175 119.800 0.066 0.000 2.079 146 Q HA -0.251 4.089 4.340 -0.000 0.000 0.200 146 Q C 2.126 178.154 176.000 0.045 0.000 0.974 146 Q CA 1.722 57.547 55.803 0.036 0.000 0.840 146 Q CB -0.615 28.155 28.738 0.054 0.000 0.898 146 Q HN 0.503 nan 8.270 nan 0.000 0.430 147 W N 0.218 121.468 121.300 -0.084 0.000 2.354 147 W HA -0.130 4.530 4.660 -0.000 0.000 0.315 147 W C 1.564 177.996 176.519 -0.145 0.000 1.206 147 W CA 1.697 58.984 57.345 -0.097 0.000 1.290 147 W CB -0.385 29.035 29.460 -0.066 0.000 1.152 147 W HN 0.213 nan 8.180 nan 0.000 0.489 148 L N -0.102 121.079 121.223 -0.069 0.000 2.042 148 L HA -0.287 4.053 4.340 -0.000 0.000 0.210 148 L C 2.417 179.167 176.870 -0.199 0.000 1.076 148 L CA 1.966 56.675 54.840 -0.219 0.000 0.749 148 L CB -1.284 40.680 42.059 -0.158 0.000 0.893 148 L HN -0.042 nan 8.230 nan 0.000 0.432 149 T N -1.065 113.405 114.554 -0.141 0.000 2.788 149 T HA -0.200 4.150 4.350 -0.000 0.000 0.268 149 T C 1.742 176.285 174.700 -0.261 0.000 1.044 149 T CA 1.330 63.317 62.100 -0.189 0.000 1.139 149 T CB -0.131 68.576 68.868 -0.269 0.000 0.867 149 T HN 0.387 nan 8.240 nan 0.000 0.454 150 E N 0.280 120.308 120.200 -0.287 0.000 2.106 150 E HA -0.055 4.295 4.350 -0.000 0.000 0.192 150 E C 2.530 178.926 176.600 -0.339 0.000 0.984 150 E CA 0.651 56.875 56.400 -0.294 0.000 0.806 150 E CB 0.022 29.555 29.700 -0.277 0.000 0.750 150 E HN 0.116 nan 8.360 nan 0.000 0.458 151 R N 0.211 120.422 120.500 -0.482 0.000 2.075 151 R HA -0.081 4.259 4.340 -0.000 0.000 0.232 151 R C 2.011 178.126 176.300 -0.308 0.000 1.126 151 R CA 0.756 56.565 56.100 -0.485 0.000 0.963 151 R CB -0.387 29.468 30.300 -0.742 0.000 0.858 151 R HN 0.088 nan 8.270 nan 0.000 0.435 152 L N 0.030 121.128 121.223 -0.209 0.000 2.083 152 L HA -0.113 4.227 4.340 -0.000 0.000 0.209 152 L C 1.941 178.778 176.870 -0.055 0.000 1.083 152 L CA 1.916 56.701 54.840 -0.091 0.000 0.752 152 L CB -1.190 40.961 42.059 0.153 0.000 0.899 152 L HN 0.245 nan 8.230 nan 0.000 0.433 153 T N -0.118 114.397 114.554 -0.065 0.000 2.643 153 T HA -0.220 4.130 4.350 -0.000 0.000 0.264 153 T C 1.598 176.232 174.700 -0.110 0.000 1.045 153 T CA 1.574 63.627 62.100 -0.079 0.000 1.155 153 T CB -0.294 68.478 68.868 -0.160 0.000 0.863 153 T HN 0.586 nan 8.240 nan 0.000 0.420 154 E N 1.514 121.624 120.200 -0.150 0.000 2.333 154 E HA -0.168 4.182 4.350 -0.000 0.000 0.198 154 E C 1.854 178.362 176.600 -0.154 0.000 1.007 154 E CA 0.907 57.224 56.400 -0.139 0.000 0.845 154 E CB -0.266 29.348 29.700 -0.144 0.000 0.766 154 E HN 0.424 nan 8.360 nan 0.000 0.507 155 R N -0.100 120.266 120.500 -0.223 0.000 2.317 155 R HA 0.141 4.481 4.340 -0.000 0.000 0.208 155 R C 1.055 177.225 176.300 -0.218 0.000 0.914 155 R CA 0.438 56.338 56.100 -0.334 0.000 1.060 155 R CB 0.559 30.427 30.300 -0.721 0.000 1.015 155 R HN 0.364 nan 8.270 nan 0.000 0.498 156 G N 0.816 109.548 108.800 -0.114 0.000 2.143 156 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.249 156 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.249 156 G C 0.178 175.075 174.900 -0.005 0.000 0.981 156 G CA -0.012 45.068 45.100 -0.034 0.000 0.665 156 G HN 0.137 nan 8.290 nan 0.000 0.528 157 V N 0.754 120.649 119.914 -0.031 0.000 2.585 157 V HA 0.310 4.430 4.120 -0.000 0.000 0.296 157 V C 0.868 176.982 176.094 0.034 0.000 1.035 157 V CA 0.425 62.707 62.300 -0.030 0.000 1.084 157 V CB 1.211 32.970 31.823 -0.106 0.000 0.953 157 V HN 0.355 nan 8.190 nan 0.000 0.483 158 K N 4.376 124.767 120.400 -0.016 0.000 2.138 158 K HA 0.593 4.913 4.320 -0.000 0.000 0.263 158 K C -1.094 175.419 176.600 -0.145 0.000 0.965 158 K CA -0.271 56.008 56.287 -0.013 0.000 0.868 158 K CB 1.514 34.010 32.500 -0.008 0.000 1.083 158 K HN 0.458 nan 8.250 nan 0.000 0.443 159 F N 2.434 122.182 119.950 -0.335 0.000 2.458 159 F HA 0.465 4.992 4.527 -0.000 0.000 0.336 159 F C -0.365 175.174 175.800 -0.435 0.000 1.114 159 F CA -0.775 57.115 58.000 -0.182 0.000 0.987 159 F CB 0.963 39.835 39.000 -0.213 0.000 1.130 159 F HN 0.310 nan 8.300 nan 0.000 0.458 160 F N 1.499 121.683 119.950 0.389 0.000 2.556 160 F HA 0.332 4.859 4.527 -0.000 0.000 0.314 160 F C -0.254 175.751 175.800 0.341 0.000 1.106 160 F CA -0.968 57.200 58.000 0.281 0.000 0.911 160 F CB 1.758 40.902 39.000 0.241 0.000 1.190 160 F HN 0.272 nan 8.300 nan 0.000 0.448 161 Q N 4.993 125.019 119.800 0.377 0.000 2.390 161 Q HA 0.451 4.791 4.340 -0.000 0.000 0.249 161 Q C -0.990 175.108 176.000 0.163 0.000 0.996 161 Q CA -0.381 55.641 55.803 0.366 0.000 0.899 161 Q CB 0.878 29.772 28.738 0.260 0.000 1.216 161 Q HN 0.950 nan 8.270 nan 0.000 0.465 162 R N 1.701 122.254 120.500 0.088 0.000 2.633 162 R HA 0.353 4.693 4.340 -0.000 0.000 0.255 162 R C -1.430 174.830 176.300 -0.066 0.000 1.106 162 R CA -0.893 55.177 56.100 -0.051 0.000 0.959 162 R CB 1.007 31.190 30.300 -0.196 0.000 1.259 162 R HN 0.192 nan 8.270 nan 0.000 0.453 163 K N 2.726 123.078 120.400 -0.081 0.000 2.285 163 K HA 0.243 4.563 4.320 -0.000 0.000 0.286 163 K C -0.670 175.877 176.600 -0.088 0.000 1.072 163 K CA -0.537 55.694 56.287 -0.093 0.000 0.913 163 K CB 1.314 33.751 32.500 -0.105 0.000 1.067 163 K HN 0.457 nan 8.250 nan 0.000 0.479 164 V N 5.180 125.054 119.914 -0.068 0.000 2.461 164 V HA 0.027 4.146 4.120 -0.000 0.000 0.275 164 V C 1.055 177.096 176.094 -0.089 0.000 1.047 164 V CA -0.224 62.044 62.300 -0.054 0.000 0.955 164 V CB 1.274 33.105 31.823 0.013 0.000 0.988 164 V HN 0.856 nan 8.190 nan 0.000 0.471 165 E N 2.592 122.740 120.200 -0.088 0.000 2.112 165 E HA 0.022 4.372 4.350 -0.000 0.000 0.190 165 E C 0.788 177.304 176.600 -0.141 0.000 0.979 165 E CA 0.902 57.242 56.400 -0.101 0.000 0.814 165 E CB 0.389 30.044 29.700 -0.076 0.000 0.762 165 E HN 0.837 nan 8.360 nan 0.000 0.460 166 S N -1.668 113.944 115.700 -0.147 0.000 2.578 166 S HA 0.249 4.719 4.470 -0.000 0.000 0.272 166 S C 0.236 174.755 174.600 -0.136 0.000 1.145 166 S CA -0.741 57.327 58.200 -0.220 0.000 0.835 166 S CB -0.121 63.015 63.200 -0.108 0.000 1.104 166 S HN -0.127 nan 8.310 nan 0.000 0.458 167 F N 1.986 121.956 119.950 0.034 0.000 2.126 167 F HA -0.040 4.487 4.527 -0.000 0.000 0.299 167 F C 2.672 178.486 175.800 0.023 0.000 1.096 167 F CA 1.758 59.777 58.000 0.030 0.000 1.255 167 F CB -0.849 38.169 39.000 0.030 0.000 0.997 167 F HN 0.679 nan 8.300 nan 0.000 0.479 168 E N 0.749 121.066 120.200 0.194 0.000 2.086 168 E HA -0.327 4.023 4.350 -0.000 0.000 0.200 168 E C 2.034 178.679 176.600 0.075 0.000 1.012 168 E CA 1.704 58.170 56.400 0.110 0.000 0.812 168 E CB -1.064 28.679 29.700 0.071 0.000 0.743 168 E HN 0.659 nan 8.360 nan 0.000 0.453 169 E N 1.133 121.365 120.200 0.053 0.000 2.097 169 E HA -0.180 4.170 4.350 -0.000 0.000 0.196 169 E C 2.191 178.825 176.600 0.057 0.000 1.000 169 E CA 1.706 58.126 56.400 0.034 0.000 0.804 169 E CB 0.101 29.805 29.700 0.006 0.000 0.740 169 E HN 0.111 nan 8.360 nan 0.000 0.454 170 V N 1.079 121.053 119.914 0.099 0.000 2.379 170 V HA -0.176 3.944 4.120 -0.000 0.000 0.245 170 V C 2.496 178.641 176.094 0.085 0.000 1.044 170 V CA 1.557 63.932 62.300 0.125 0.000 1.036 170 V CB -0.679 31.250 31.823 0.177 0.000 0.664 170 V HN 0.473 nan 8.190 nan 0.000 0.453 171 A N 0.061 122.930 122.820 0.081 0.000 1.902 171 A HA -0.256 4.064 4.320 -0.000 0.000 0.217 171 A C 2.365 179.970 177.584 0.034 0.000 1.181 171 A CA 1.986 54.053 52.037 0.050 0.000 0.623 171 A CB -0.538 18.493 19.000 0.053 0.000 0.818 171 A HN 0.472 nan 8.150 nan 0.000 0.443 172 R N 0.028 120.550 120.500 0.036 0.000 2.096 172 R HA -0.207 4.133 4.340 -0.000 0.000 0.240 172 R C 2.109 178.419 176.300 0.016 0.000 1.139 172 R CA 1.874 57.987 56.100 0.022 0.000 0.952 172 R CB -0.364 29.947 30.300 0.018 0.000 0.854 172 R HN 0.896 nan 8.270 nan 0.000 0.436 173 E N -1.037 119.176 120.200 0.022 0.000 2.478 173 E HA 0.002 4.352 4.350 -0.000 0.000 0.198 173 E C 0.744 177.350 176.600 0.010 0.000 1.046 173 E CA 0.709 57.117 56.400 0.014 0.000 0.870 173 E CB 0.446 30.157 29.700 0.018 0.000 0.818 173 E HN 0.411 nan 8.360 nan 0.000 0.527 174 G N 0.379 109.186 108.800 0.012 0.000 2.164 174 G HA2 -0.146 3.814 3.960 -0.000 0.000 0.154 174 G HA3 -0.146 3.814 3.960 -0.000 0.000 0.154 174 G C 0.215 175.115 174.900 -0.000 0.000 1.014 174 G CA -0.323 44.779 45.100 0.004 0.000 0.683 174 G HN 0.587 nan 8.290 nan 0.000 0.500 175 A N 0.548 123.370 122.820 0.002 0.000 2.454 175 A HA 0.541 4.860 4.320 -0.000 0.000 0.260 175 A C 1.199 178.777 177.584 -0.010 0.000 1.106 175 A CA 0.799 52.831 52.037 -0.009 0.000 0.780 175 A CB 0.310 19.304 19.000 -0.010 0.000 1.044 175 A HN 0.196 nan 8.150 nan 0.000 0.498 176 D N 1.254 121.647 120.400 -0.011 0.000 2.183 176 D HA 0.060 4.700 4.640 -0.000 0.000 0.205 176 D C 0.202 176.486 176.300 -0.027 0.000 0.962 176 D CA 1.266 55.253 54.000 -0.021 0.000 0.849 176 D CB 0.033 40.819 40.800 -0.023 0.000 0.978 176 D HN 0.268 nan 8.370 nan 0.000 0.488 177 V N 1.618 121.533 119.914 0.001 0.000 2.577 177 V HA 0.347 4.467 4.120 -0.000 0.000 0.303 177 V C -0.187 175.898 176.094 -0.015 0.000 1.042 177 V CA -0.778 61.526 62.300 0.007 0.000 0.872 177 V CB 2.553 34.450 31.823 0.124 0.000 0.998 177 V HN -0.100 nan 8.190 nan 0.000 0.423 178 I N 4.383 124.916 120.570 -0.062 0.000 2.336 178 I HA 0.419 4.589 4.170 -0.000 0.000 0.292 178 I C -0.433 175.628 176.117 -0.094 0.000 0.991 178 I CA -0.715 60.543 61.300 -0.070 0.000 1.227 178 I CB 1.828 39.786 38.000 -0.070 0.000 1.366 178 I HN 0.313 nan 8.210 nan 0.000 0.466 179 V N 5.475 125.356 119.914 -0.056 0.000 2.333 179 V HA 0.208 4.328 4.120 -0.000 0.000 0.274 179 V C 0.022 176.121 176.094 0.009 0.000 1.028 179 V CA -0.663 61.610 62.300 -0.044 0.000 0.851 179 V CB 1.148 32.943 31.823 -0.047 0.000 1.000 179 V HN 0.666 nan 8.190 nan 0.000 0.456 180 N N 4.070 122.785 118.700 0.024 0.000 2.469 180 N HA 0.254 4.994 4.740 -0.000 0.000 0.239 180 N C -0.551 175.111 175.510 0.253 0.000 1.053 180 N CA -0.228 52.926 53.050 0.174 0.000 0.937 180 N CB 0.562 39.182 38.487 0.222 0.000 1.163 180 N HN 0.654 nan 8.380 nan 0.000 0.509 181 C N 2.869 122.291 119.300 0.204 0.000 3.276 181 C HA 0.271 4.730 4.460 -0.000 0.000 0.226 181 C C 1.341 176.449 174.990 0.197 0.000 1.502 181 C CA -0.610 58.537 59.018 0.213 0.000 1.488 181 C CB -1.176 26.640 27.740 0.127 0.000 2.014 181 C HN 0.805 nan 8.230 nan 0.000 0.492 182 T N -2.127 112.554 114.554 0.212 0.000 3.105 182 T HA 0.448 4.798 4.350 -0.000 0.000 0.253 182 T C 1.315 176.170 174.700 0.258 0.000 1.047 182 T CA 0.674 62.883 62.100 0.181 0.000 0.944 182 T CB 0.325 69.268 68.868 0.126 0.000 1.016 182 T HN 1.030 nan 8.240 nan 0.000 0.544 183 G N 1.507 110.452 108.800 0.243 0.000 2.574 183 G HA2 -0.344 3.616 3.960 -0.000 0.000 0.286 183 G HA3 -0.344 3.616 3.960 -0.000 0.000 0.286 183 G C 0.874 175.838 174.900 0.107 0.000 1.212 183 G CA 0.114 45.356 45.100 0.237 0.000 0.979 183 G HN 0.611 nan 8.290 nan 0.000 0.557 184 V N 0.749 120.639 119.914 -0.041 0.000 2.759 184 V HA 0.007 4.127 4.120 -0.000 0.000 0.256 184 V C 1.993 177.986 176.094 -0.168 0.000 1.080 184 V CA 2.436 64.586 62.300 -0.251 0.000 1.101 184 V CB -0.430 31.048 31.823 -0.575 0.000 0.698 184 V HN 0.571 nan 8.190 nan 0.000 0.477 185 W N -0.740 120.625 121.300 0.108 0.000 3.345 185 W HA 0.284 4.944 4.660 -0.000 0.000 0.282 185 W C 2.117 178.594 176.519 -0.069 0.000 1.302 185 W CA 0.331 57.709 57.345 0.055 0.000 1.724 185 W CB -0.625 28.852 29.460 0.029 0.000 1.104 185 W HN 0.429 nan 8.180 nan 0.000 0.694 186 A N 0.852 123.655 122.820 -0.028 0.000 1.933 186 A HA -0.081 4.239 4.320 -0.000 0.000 0.218 186 A C 2.365 179.850 177.584 -0.164 0.000 1.175 186 A CA 1.984 53.864 52.037 -0.262 0.000 0.628 186 A CB -1.177 17.194 19.000 -1.048 0.000 0.814 186 A HN 0.259 nan 8.150 nan 0.000 0.444 187 G N -0.670 108.074 108.800 -0.093 0.000 2.501 187 G HA2 0.027 3.987 3.960 -0.000 0.000 0.220 187 G HA3 0.027 3.987 3.960 -0.000 0.000 0.220 187 G C 1.518 176.399 174.900 -0.030 0.000 1.114 187 G CA 1.189 46.273 45.100 -0.027 0.000 0.757 187 G HN 0.798 nan 8.290 nan 0.000 0.559 188 A N 0.083 122.883 122.820 -0.033 0.000 2.067 188 A HA 0.216 4.535 4.320 -0.000 0.000 0.219 188 A C 2.275 179.795 177.584 -0.107 0.000 1.158 188 A CA 0.933 52.935 52.037 -0.058 0.000 0.661 188 A CB -0.151 18.830 19.000 -0.033 0.000 0.801 188 A HN 0.392 nan 8.150 nan 0.000 0.452 189 L N -2.322 118.813 121.223 -0.146 0.000 2.357 189 L HA 0.190 4.530 4.340 -0.000 0.000 0.211 189 L C 1.094 177.840 176.870 -0.206 0.000 1.075 189 L CA 0.367 55.017 54.840 -0.317 0.000 0.830 189 L CB 0.296 42.008 42.059 -0.579 0.000 0.996 189 L HN 0.467 nan 8.230 nan 0.000 0.467 190 Q N 0.461 120.245 119.800 -0.026 0.000 2.371 190 Q HA 0.175 4.515 4.340 -0.000 0.000 0.244 190 Q C -0.852 175.191 176.000 0.072 0.000 0.882 190 Q CA -0.670 55.192 55.803 0.098 0.000 0.866 190 Q CB 1.339 30.266 28.738 0.314 0.000 1.399 190 Q HN -0.012 nan 8.270 nan 0.000 0.432 191 R N 2.508 123.039 120.500 0.052 0.000 2.695 191 R HA -0.135 4.205 4.340 -0.000 0.000 0.304 191 R C -1.043 175.298 176.300 0.067 0.000 0.836 191 R CA 1.310 57.439 56.100 0.047 0.000 1.135 191 R CB 0.073 30.398 30.300 0.042 0.000 0.882 191 R HN 0.600 nan 8.270 nan 0.000 0.413 192 D N 5.676 126.118 120.400 0.070 0.000 2.386 192 D HA 0.211 4.851 4.640 -0.000 0.000 0.247 192 D C -1.731 174.619 176.300 0.084 0.000 1.336 192 D CA -1.634 52.422 54.000 0.094 0.000 0.976 192 D CB 1.464 42.355 40.800 0.153 0.000 1.257 192 D HN 0.236 nan 8.370 nan 0.000 0.570 193 P HA 0.011 nan 4.420 nan 0.000 0.229 193 P C 1.488 178.829 177.300 0.069 0.000 1.160 193 P CA 0.227 63.364 63.100 0.063 0.000 0.777 193 P CB 0.712 32.442 31.700 0.050 0.000 0.814 194 L N -1.315 119.953 121.223 0.076 0.000 2.418 194 L HA 0.060 4.400 4.340 -0.000 0.000 0.218 194 L C 1.235 178.160 176.870 0.091 0.000 1.125 194 L CA -0.076 54.810 54.840 0.077 0.000 0.835 194 L CB -0.294 41.807 42.059 0.070 0.000 0.953 194 L HN 0.012 nan 8.230 nan 0.000 0.454 195 L N 0.642 121.929 121.223 0.107 0.000 2.265 195 L HA 0.328 4.668 4.340 -0.000 0.000 0.288 195 L C -0.511 176.392 176.870 0.056 0.000 1.058 195 L CA 0.386 55.291 54.840 0.108 0.000 0.809 195 L CB 0.903 43.055 42.059 0.156 0.000 1.179 195 L HN 0.045 nan 8.230 nan 0.000 0.429 196 Q N 6.205 126.006 119.800 0.003 0.000 2.389 196 Q HA 0.510 4.850 4.340 -0.000 0.000 0.277 196 Q C -2.569 173.275 176.000 -0.260 0.000 1.082 196 Q CA -2.074 53.672 55.803 -0.094 0.000 0.810 196 Q CB 2.573 31.288 28.738 -0.038 0.000 1.374 196 Q HN 0.457 nan 8.270 nan 0.000 0.422 197 P HA 0.027 nan 4.420 nan 0.000 0.271 197 P C -0.491 176.541 177.300 -0.448 0.000 1.226 197 P CA 0.080 62.722 63.100 -0.764 0.000 0.765 197 P CB 0.519 31.219 31.700 -1.666 0.000 0.835 198 G N 4.000 112.564 108.800 -0.393 0.000 3.288 198 G HA2 0.202 4.162 3.960 -0.000 0.000 0.337 198 G HA3 0.202 4.162 3.960 -0.000 0.000 0.337 198 G C 0.191 174.779 174.900 -0.520 0.000 1.142 198 G CA -0.557 44.145 45.100 -0.663 0.000 1.304 198 G HN 0.449 nan 8.290 nan 0.000 0.475 199 R N 1.327 121.678 120.500 -0.249 0.000 2.679 199 R HA 0.416 4.756 4.340 -0.000 0.000 0.268 199 R C 0.187 176.372 176.300 -0.190 0.000 1.044 199 R CA 0.527 56.573 56.100 -0.090 0.000 1.105 199 R CB 0.512 30.855 30.300 0.072 0.000 0.989 199 R HN 0.447 nan 8.270 nan 0.000 0.447 200 G N 2.098 110.783 108.800 -0.192 0.000 2.706 200 G HA2 0.289 4.249 3.960 -0.000 0.000 0.297 200 G HA3 0.289 4.249 3.960 -0.000 0.000 0.297 200 G C -1.924 172.915 174.900 -0.102 0.000 1.403 200 G CA -0.531 44.505 45.100 -0.107 0.000 0.954 200 G HN 0.560 nan 8.290 nan 0.000 0.500 201 Q N 0.276 120.051 119.800 -0.042 0.000 2.323 201 Q HA 0.690 5.030 4.340 -0.000 0.000 0.271 201 Q C -0.878 175.105 176.000 -0.029 0.000 1.048 201 Q CA -0.847 54.934 55.803 -0.037 0.000 0.792 201 Q CB 2.159 30.891 28.738 -0.011 0.000 1.280 201 Q HN 0.750 nan 8.270 nan 0.000 0.441 202 I N -0.527 120.030 120.570 -0.022 0.000 3.042 202 I HA 0.680 4.850 4.170 -0.000 0.000 0.310 202 I C -1.242 174.873 176.117 -0.003 0.000 1.117 202 I CA -1.173 60.113 61.300 -0.023 0.000 1.003 202 I CB 2.450 40.456 38.000 0.010 0.000 1.228 202 I HN 0.638 nan 8.210 nan 0.000 0.443 203 M N 3.036 122.633 119.600 -0.005 0.000 2.259 203 M HA 0.492 4.971 4.480 -0.000 0.000 0.304 203 M C -1.371 174.948 176.300 0.032 0.000 1.019 203 M CA -0.691 54.624 55.300 0.025 0.000 0.922 203 M CB 1.571 34.187 32.600 0.026 0.000 1.600 203 M HN 0.495 nan 8.290 nan 0.000 0.433 204 K N 3.403 123.826 120.400 0.038 0.000 2.258 204 K HA 0.516 4.836 4.320 -0.000 0.000 0.284 204 K C -1.156 175.472 176.600 0.046 0.000 1.051 204 K CA -0.305 56.002 56.287 0.035 0.000 0.923 204 K CB 1.680 34.197 32.500 0.028 0.000 1.046 204 K HN 0.565 nan 8.250 nan 0.000 0.474 205 V N 1.590 121.527 119.914 0.039 0.000 2.914 205 V HA 0.215 4.335 4.120 -0.000 0.000 0.314 205 V C -1.298 174.794 176.094 -0.004 0.000 1.084 205 V CA -0.885 61.447 62.300 0.052 0.000 0.963 205 V CB 2.490 34.379 31.823 0.110 0.000 1.025 205 V HN 0.706 nan 8.190 nan 0.000 0.432 206 D N 3.930 124.332 120.400 0.003 0.000 2.412 206 D HA 0.680 5.320 4.640 -0.000 0.000 0.224 206 D C -0.192 176.023 176.300 -0.142 0.000 1.093 206 D CA 0.222 54.197 54.000 -0.041 0.000 0.850 206 D CB 1.243 42.053 40.800 0.015 0.000 1.046 206 D HN 0.797 nan 8.370 nan 0.000 0.507 207 A N 4.835 127.426 122.820 -0.382 0.000 3.409 207 A HA 0.388 4.708 4.320 -0.000 0.000 0.282 207 A C -2.047 174.948 177.584 -0.982 0.000 1.064 207 A CA -0.872 50.509 52.037 -1.094 0.000 0.889 207 A CB 0.850 19.232 19.000 -1.029 0.000 1.251 207 A HN 0.374 nan 8.150 nan 0.000 0.538 208 P HA -0.149 nan 4.420 nan 0.000 0.222 208 P C 1.160 178.397 177.300 -0.106 0.000 1.147 208 P CA 1.184 64.177 63.100 -0.178 0.000 0.790 208 P CB -0.177 31.530 31.700 0.012 0.000 0.780 209 W N -2.663 118.651 121.300 0.022 0.000 2.825 209 W HA 0.159 4.818 4.660 -0.000 0.000 0.243 209 W C 0.275 176.817 176.519 0.038 0.000 1.293 209 W CA -0.010 57.350 57.345 0.025 0.000 1.403 209 W CB -1.236 28.241 29.460 0.028 0.000 1.134 209 W HN -0.243 nan 8.180 nan 0.000 0.666 210 M N 2.868 122.267 119.600 -0.335 0.000 2.156 210 M HA 0.112 4.592 4.480 -0.000 0.000 0.345 210 M C 0.608 176.877 176.300 -0.053 0.000 1.398 210 M CA 0.245 55.458 55.300 -0.146 0.000 1.148 210 M CB 1.041 33.498 32.600 -0.238 0.000 1.663 210 M HN 0.025 nan 8.290 nan 0.000 0.464 211 K N 1.709 122.104 120.400 -0.008 0.000 2.360 211 K HA 0.184 4.504 4.320 -0.000 0.000 0.196 211 K C 0.021 176.476 176.600 -0.241 0.000 1.049 211 K CA 0.422 56.627 56.287 -0.137 0.000 1.049 211 K CB 0.374 32.750 32.500 -0.206 0.000 0.881 211 K HN 0.620 nan 8.250 nan 0.000 0.542 212 H N -0.208 118.904 119.070 0.070 0.000 2.573 212 H HA 0.337 4.892 4.556 -0.000 0.000 0.351 212 H C -0.353 174.990 175.328 0.026 0.000 1.163 212 H CA -1.068 54.967 56.048 -0.020 0.000 1.205 212 H CB 1.044 30.832 29.762 0.043 0.000 1.605 212 H HN -0.088 nan 8.280 nan 0.000 0.525 213 F N 0.256 120.284 119.950 0.130 0.000 2.389 213 F HA 0.570 5.097 4.527 -0.000 0.000 0.337 213 F C -0.722 175.144 175.800 0.110 0.000 1.112 213 F CA -0.996 57.051 58.000 0.078 0.000 1.192 213 F CB 0.309 39.311 39.000 0.004 0.000 1.185 213 F HN 0.249 nan 8.300 nan 0.000 0.552 214 I N 4.424 125.184 120.570 0.316 0.000 2.468 214 I HA 0.303 4.473 4.170 -0.000 0.000 0.285 214 I C -1.082 175.100 176.117 0.109 0.000 1.039 214 I CA -0.507 60.881 61.300 0.147 0.000 1.074 214 I CB 1.674 39.664 38.000 -0.016 0.000 1.228 214 I HN 0.532 nan 8.210 nan 0.000 0.436 215 L N 5.827 127.085 121.223 0.058 0.000 2.313 215 L HA 0.591 4.930 4.340 -0.000 0.000 0.283 215 L C 0.246 176.820 176.870 -0.494 0.000 1.013 215 L CA -0.527 54.233 54.840 -0.134 0.000 0.816 215 L CB 1.968 43.985 42.059 -0.069 0.000 1.236 215 L HN 0.597 nan 8.230 nan 0.000 0.419 216 T N -1.698 112.514 114.554 -0.571 0.000 2.925 216 T HA 0.567 4.917 4.350 -0.000 0.000 0.285 216 T C -0.444 173.771 174.700 -0.808 0.000 1.021 216 T CA -0.749 60.915 62.100 -0.727 0.000 1.042 216 T CB 1.733 70.280 68.868 -0.535 0.000 1.037 216 T HN 0.474 nan 8.240 nan 0.000 0.481 217 H N 1.101 119.948 119.070 -0.372 0.000 2.679 217 H HA 0.531 5.087 4.556 -0.000 0.000 0.360 217 H C -1.411 173.956 175.328 0.065 0.000 1.105 217 H CA -0.674 55.267 56.048 -0.179 0.000 1.196 217 H CB 2.271 31.852 29.762 -0.302 0.000 1.636 217 H HN 0.671 nan 8.280 nan 0.000 0.531 218 D N 3.417 123.955 120.400 0.230 0.000 2.620 218 D HA 0.171 4.810 4.640 -0.000 0.000 0.252 218 D C -1.721 174.675 176.300 0.159 0.000 1.207 218 D CA -2.079 52.081 54.000 0.266 0.000 0.884 218 D CB 2.626 43.566 40.800 0.232 0.000 1.262 218 D HN 0.173 nan 8.370 nan 0.000 0.552 219 P HA -0.131 nan 4.420 nan 0.000 0.216 219 P C 0.910 178.227 177.300 0.029 0.000 1.153 219 P CA 0.902 64.047 63.100 0.074 0.000 0.848 219 P CB 0.866 32.608 31.700 0.070 0.000 0.787 220 E N 0.446 120.662 120.200 0.028 0.000 2.035 220 E HA -0.184 4.166 4.350 -0.000 0.000 0.204 220 E C 2.323 178.928 176.600 0.008 0.000 1.025 220 E CA 1.498 57.903 56.400 0.008 0.000 0.835 220 E CB -0.775 28.924 29.700 -0.001 0.000 0.764 220 E HN 0.235 nan 8.360 nan 0.000 0.457 221 R N -0.706 119.809 120.500 0.024 0.000 2.148 221 R HA 0.145 4.485 4.340 -0.000 0.000 0.223 221 R C 0.822 177.117 176.300 -0.007 0.000 1.088 221 R CA 0.750 56.864 56.100 0.024 0.000 0.985 221 R CB -0.075 30.255 30.300 0.049 0.000 0.880 221 R HN 0.270 nan 8.270 nan 0.000 0.451 222 G N 0.876 109.655 108.800 -0.035 0.000 2.603 222 G HA2 -0.204 3.755 3.960 -0.000 0.000 0.686 222 G HA3 -0.204 3.755 3.960 -0.000 0.000 0.686 222 G C -0.762 174.024 174.900 -0.190 0.000 1.286 222 G CA -0.700 44.321 45.100 -0.132 0.000 0.871 222 G HN 0.147 nan 8.290 nan 0.000 0.568 223 I N 0.643 120.982 120.570 -0.385 0.000 2.741 223 I HA 0.355 4.525 4.170 -0.000 0.000 0.288 223 I C 1.020 176.919 176.117 -0.364 0.000 1.192 223 I CA 0.667 61.650 61.300 -0.528 0.000 1.426 223 I CB -0.504 37.005 38.000 -0.818 0.000 1.367 223 I HN 1.110 nan 8.210 nan 0.000 0.563 224 Y N 4.127 124.464 120.300 0.061 0.000 3.589 224 Y HA -0.263 4.287 4.550 -0.000 0.000 0.218 224 Y C 0.914 176.968 175.900 0.257 0.000 1.234 224 Y CA 0.649 58.878 58.100 0.215 0.000 1.576 224 Y CB -2.405 36.256 38.460 0.335 0.000 1.487 224 Y HN 0.713 nan 8.280 nan 0.000 0.616 225 N N -0.492 118.348 118.700 0.233 0.000 2.351 225 N HA 0.229 4.969 4.740 -0.000 0.000 0.254 225 N C -0.367 175.218 175.510 0.124 0.000 1.241 225 N CA 0.588 53.746 53.050 0.179 0.000 0.883 225 N CB 0.882 39.438 38.487 0.115 0.000 1.202 225 N HN 0.245 nan 8.380 nan 0.000 0.512 226 S N 0.130 115.907 115.700 0.128 0.000 2.595 226 S HA 0.658 5.128 4.470 -0.000 0.000 0.281 226 S C -2.777 171.859 174.600 0.060 0.000 1.117 226 S CA -1.333 56.915 58.200 0.080 0.000 0.873 226 S CB 1.433 64.665 63.200 0.054 0.000 1.108 226 S HN -0.111 nan 8.310 nan 0.000 0.477 227 P HA 0.267 nan 4.420 nan 0.000 0.268 227 P C -1.505 175.784 177.300 -0.018 0.000 1.205 227 P CA 0.261 63.320 63.100 -0.069 0.000 0.771 227 P CB -0.016 31.648 31.700 -0.060 0.000 0.858 228 Y N 0.359 120.623 120.300 -0.059 0.000 2.571 228 Y HA 0.792 5.342 4.550 -0.000 0.000 0.341 228 Y C -1.399 174.480 175.900 -0.035 0.000 1.076 228 Y CA -1.599 56.463 58.100 -0.063 0.000 1.029 228 Y CB 1.063 39.492 38.460 -0.051 0.000 1.308 228 Y HN 0.119 nan 8.280 nan 0.000 0.461 229 I N 4.166 124.869 120.570 0.221 0.000 2.478 229 I HA 0.505 4.675 4.170 -0.000 0.000 0.287 229 I C -1.193 175.051 176.117 0.211 0.000 1.042 229 I CA -0.654 60.732 61.300 0.143 0.000 1.067 229 I CB 1.980 40.021 38.000 0.068 0.000 1.233 229 I HN 0.589 nan 8.210 nan 0.000 0.431 230 I N 7.505 128.186 120.570 0.185 0.000 2.497 230 I HA 0.354 4.524 4.170 -0.000 0.000 0.284 230 I C -2.621 173.570 176.117 0.123 0.000 1.060 230 I CA -1.914 59.488 61.300 0.170 0.000 1.071 230 I CB 2.091 40.156 38.000 0.108 0.000 1.216 230 I HN 0.202 nan 8.210 nan 0.000 0.442 231 P HA 0.173 nan 4.420 nan 0.000 0.271 231 P C 0.198 177.602 177.300 0.174 0.000 1.220 231 P CA 0.047 63.203 63.100 0.095 0.000 0.768 231 P CB 0.986 32.731 31.700 0.076 0.000 0.848 232 G N 0.960 109.839 108.800 0.132 0.000 2.583 232 G HA2 0.238 4.197 3.960 -0.000 0.000 0.280 232 G HA3 0.238 4.197 3.960 -0.000 0.000 0.280 232 G C 1.105 176.072 174.900 0.112 0.000 1.376 232 G CA -0.110 45.120 45.100 0.215 0.000 1.043 232 G HN 0.396 nan 8.290 nan 0.000 0.538 233 T N -1.040 113.573 114.554 0.098 0.000 2.622 233 T HA -0.141 4.209 4.350 -0.000 0.000 0.266 233 T C 1.861 176.497 174.700 -0.108 0.000 1.047 233 T CA 2.148 64.174 62.100 -0.123 0.000 1.159 233 T CB -0.201 68.647 68.868 -0.034 0.000 0.863 233 T HN 0.366 nan 8.240 nan 0.000 0.422 234 Q N -0.347 119.428 119.800 -0.041 0.000 2.281 234 Q HA 0.308 4.648 4.340 -0.000 0.000 0.215 234 Q C 0.549 176.527 176.000 -0.036 0.000 0.867 234 Q CA 0.192 55.970 55.803 -0.041 0.000 0.940 234 Q CB 1.183 29.910 28.738 -0.019 0.000 1.111 234 Q HN 0.393 nan 8.270 nan 0.000 0.513 235 T N -0.181 114.358 114.554 -0.025 0.000 2.843 235 T HA 0.522 4.872 4.350 -0.000 0.000 0.302 235 T C -1.546 173.141 174.700 -0.021 0.000 1.232 235 T CA -0.440 61.646 62.100 -0.022 0.000 1.009 235 T CB 2.026 70.895 68.868 0.002 0.000 1.254 235 T HN -0.221 nan 8.240 nan 0.000 0.504 236 V N 2.637 122.530 119.914 -0.034 0.000 2.448 236 V HA 0.497 4.616 4.120 -0.000 0.000 0.295 236 V C 0.153 176.251 176.094 0.007 0.000 1.025 236 V CA -0.689 61.595 62.300 -0.028 0.000 0.859 236 V CB 1.901 33.663 31.823 -0.101 0.000 0.988 236 V HN 1.003 nan 8.190 nan 0.000 0.431 237 T N 6.466 121.044 114.554 0.040 0.000 2.743 237 T HA 0.536 4.886 4.350 -0.000 0.000 0.293 237 T C -0.488 174.238 174.700 0.043 0.000 0.945 237 T CA -0.214 61.919 62.100 0.056 0.000 1.030 237 T CB 0.637 69.561 68.868 0.094 0.000 0.912 237 T HN 0.186 nan 8.240 nan 0.000 0.483 238 L N 3.635 124.846 121.223 -0.019 0.000 2.296 238 L HA 0.784 5.124 4.340 -0.000 0.000 0.286 238 L C 0.659 177.360 176.870 -0.282 0.000 1.023 238 L CA 0.186 54.953 54.840 -0.122 0.000 0.812 238 L CB 1.210 43.232 42.059 -0.062 0.000 1.223 238 L HN 0.856 nan 8.230 nan 0.000 0.421 239 G N 0.710 109.078 108.800 -0.719 0.000 2.870 239 G HA2 0.625 4.585 3.960 -0.000 0.000 0.299 239 G HA3 0.625 4.585 3.960 -0.000 0.000 0.299 239 G C -0.320 173.998 174.900 -0.969 0.000 1.324 239 G CA -0.185 44.322 45.100 -0.990 0.000 0.808 239 G HN 0.872 nan 8.290 nan 0.000 0.535 240 G N -1.034 107.410 108.800 -0.594 0.000 2.507 240 G HA2 0.169 4.129 3.960 -0.000 0.000 0.225 240 G HA3 0.169 4.129 3.960 -0.000 0.000 0.225 240 G C -0.592 174.351 174.900 0.072 0.000 1.078 240 G CA -0.269 44.754 45.100 -0.129 0.000 0.939 240 G HN 0.684 nan 8.290 nan 0.000 0.538 241 I N 0.464 121.121 120.570 0.146 0.000 2.512 241 I HA 0.594 4.764 4.170 -0.000 0.000 0.287 241 I C -1.395 174.873 176.117 0.251 0.000 1.069 241 I CA -1.022 60.375 61.300 0.161 0.000 1.056 241 I CB 2.020 40.063 38.000 0.071 0.000 1.229 241 I HN 0.070 nan 8.210 nan 0.000 0.429 242 F N 6.066 126.081 119.950 0.110 0.000 2.828 242 F HA 0.458 4.985 4.527 -0.000 0.000 0.355 242 F C -1.031 174.809 175.800 0.067 0.000 1.200 242 F CA -0.276 57.789 58.000 0.109 0.000 1.062 242 F CB 1.379 40.470 39.000 0.151 0.000 1.351 242 F HN 0.356 nan 8.300 nan 0.000 0.504 243 Q N 6.403 126.294 119.800 0.151 0.000 2.339 243 Q HA 0.452 4.792 4.340 -0.000 0.000 0.268 243 Q C -0.893 175.138 176.000 0.051 0.000 1.027 243 Q CA -0.704 55.185 55.803 0.144 0.000 0.759 243 Q CB 2.712 31.498 28.738 0.080 0.000 1.244 243 Q HN 0.631 nan 8.270 nan 0.000 0.464 244 L N 1.714 123.028 121.223 0.152 0.000 2.455 244 L HA 0.154 4.494 4.340 -0.000 0.000 0.272 244 L C 1.233 178.088 176.870 -0.024 0.000 1.174 244 L CA 1.105 55.987 54.840 0.070 0.000 0.869 244 L CB 0.335 42.481 42.059 0.144 0.000 1.130 244 L HN 1.089 nan 8.230 nan 0.000 0.474 245 G N 2.368 111.083 108.800 -0.142 0.000 2.253 245 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.251 245 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.251 245 G C 0.445 175.224 174.900 -0.201 0.000 0.998 245 G CA -0.001 45.009 45.100 -0.150 0.000 0.621 245 G HN 0.627 nan 8.290 nan 0.000 0.524 246 N N 0.163 118.763 118.700 -0.167 0.000 2.452 246 N HA 0.270 5.009 4.740 -0.000 0.000 0.266 246 N C 0.303 175.706 175.510 -0.178 0.000 1.175 246 N CA -0.195 52.817 53.050 -0.063 0.000 0.945 246 N CB 0.204 38.710 38.487 0.032 0.000 1.063 246 N HN 0.413 nan 8.380 nan 0.000 0.472 247 W N 1.590 122.849 121.300 -0.068 0.000 3.132 247 W HA 0.228 4.888 4.660 -0.000 0.000 0.364 247 W C 0.923 177.486 176.519 0.074 0.000 1.129 247 W CA -0.458 56.729 57.345 -0.263 0.000 1.815 247 W CB 0.408 29.710 29.460 -0.262 0.000 1.099 247 W HN 0.390 nan 8.180 nan 0.000 0.605 248 S N 1.850 117.783 115.700 0.389 0.000 2.414 248 S HA 0.026 4.496 4.470 -0.000 0.000 0.290 248 S C 0.243 175.088 174.600 0.409 0.000 1.160 248 S CA -0.223 58.184 58.200 0.345 0.000 1.069 248 S CB 0.156 63.479 63.200 0.205 0.000 1.012 248 S HN 0.235 nan 8.310 nan 0.000 0.510 249 E N 4.903 125.376 120.200 0.454 0.000 2.028 249 E HA 0.306 4.656 4.350 -0.000 0.000 0.275 249 E C -1.044 175.637 176.600 0.135 0.000 1.171 249 E CA -0.306 56.252 56.400 0.264 0.000 1.186 249 E CB 0.069 30.001 29.700 0.386 0.000 1.256 249 E HN 0.514 nan 8.360 nan 0.000 0.474 250 L N 2.714 123.990 121.223 0.089 0.000 2.526 250 L HA 0.364 4.704 4.340 -0.000 0.000 0.263 250 L C -1.420 175.474 176.870 0.039 0.000 0.943 250 L CA -0.769 54.110 54.840 0.064 0.000 0.859 250 L CB 1.797 43.903 42.059 0.079 0.000 1.313 250 L HN 0.088 nan 8.230 nan 0.000 0.406 251 N N 2.854 121.569 118.700 0.025 0.000 2.483 251 N HA 0.079 4.819 4.740 -0.000 0.000 0.264 251 N C -0.577 174.951 175.510 0.031 0.000 1.197 251 N CA 0.170 53.235 53.050 0.025 0.000 0.927 251 N CB 0.399 38.900 38.487 0.024 0.000 1.065 251 N HN 0.620 nan 8.380 nan 0.000 0.461 252 N N 2.181 120.908 118.700 0.044 0.000 2.426 252 N HA 0.129 4.869 4.740 -0.000 0.000 0.275 252 N C 1.256 176.802 175.510 0.060 0.000 1.019 252 N CA -0.487 52.592 53.050 0.049 0.000 0.941 252 N CB 0.667 39.189 38.487 0.057 0.000 1.123 252 N HN 0.424 nan 8.380 nan 0.000 0.486 253 I N 2.363 122.951 120.570 0.029 0.000 2.264 253 I HA -0.241 3.929 4.170 -0.000 0.000 0.248 253 I C 1.759 177.928 176.117 0.088 0.000 1.111 253 I CA 1.627 62.938 61.300 0.017 0.000 1.382 253 I CB -0.294 37.688 38.000 -0.030 0.000 1.060 253 I HN 0.774 nan 8.210 nan 0.000 0.418 254 Q N 1.030 120.874 119.800 0.075 0.000 2.046 254 Q HA -0.206 4.134 4.340 -0.000 0.000 0.200 254 Q C 1.757 177.818 176.000 0.101 0.000 0.975 254 Q CA 1.978 57.831 55.803 0.083 0.000 0.836 254 Q CB -0.240 28.535 28.738 0.062 0.000 0.896 254 Q HN 0.396 nan 8.270 nan 0.000 0.428 255 D N -0.680 119.777 120.400 0.094 0.000 2.116 255 D HA -0.210 4.429 4.640 -0.000 0.000 0.193 255 D C 1.702 178.067 176.300 0.108 0.000 0.998 255 D CA 1.689 55.741 54.000 0.087 0.000 0.836 255 D CB -0.574 40.269 40.800 0.071 0.000 0.951 255 D HN 0.543 nan 8.370 nan 0.000 0.449 256 H N 1.140 120.231 119.070 0.035 0.000 2.252 256 H HA -0.167 4.389 4.556 -0.000 0.000 0.292 256 H C 1.762 177.145 175.328 0.092 0.000 1.082 256 H CA 2.478 58.553 56.048 0.045 0.000 1.229 256 H CB -0.090 29.680 29.762 0.012 0.000 1.353 256 H HN -0.000 nan 8.280 nan 0.000 0.488 257 N N -0.397 118.454 118.700 0.252 0.000 2.132 257 N HA -0.156 4.584 4.740 -0.000 0.000 0.191 257 N C 1.932 177.525 175.510 0.139 0.000 1.015 257 N CA 1.864 55.036 53.050 0.204 0.000 0.864 257 N CB -0.847 37.744 38.487 0.174 0.000 1.006 257 N HN 0.484 nan 8.380 nan 0.000 0.430 258 T N 2.218 116.829 114.554 0.095 0.000 2.708 258 T HA -0.029 4.320 4.350 -0.000 0.000 0.266 258 T C 1.948 176.663 174.700 0.026 0.000 1.037 258 T CA 0.605 62.741 62.100 0.060 0.000 1.146 258 T CB -0.077 68.822 68.868 0.052 0.000 0.865 258 T HN 0.081 nan 8.240 nan 0.000 0.435 259 I N 0.413 120.983 120.570 0.001 0.000 2.091 259 I HA -0.198 3.972 4.170 -0.000 0.000 0.239 259 I C 2.282 178.384 176.117 -0.024 0.000 1.061 259 I CA 1.350 62.618 61.300 -0.052 0.000 1.317 259 I CB -1.406 36.545 38.000 -0.082 0.000 1.031 259 I HN 0.523 nan 8.210 nan 0.000 0.401 260 W N 1.872 123.060 121.300 -0.187 0.000 2.355 260 W HA -0.252 4.408 4.660 -0.000 0.000 0.309 260 W C 2.383 178.863 176.519 -0.064 0.000 1.206 260 W CA 1.699 58.953 57.345 -0.151 0.000 1.284 260 W CB -0.086 29.252 29.460 -0.202 0.000 1.145 260 W HN 0.163 nan 8.180 nan 0.000 0.502 261 E N -0.291 119.932 120.200 0.038 0.000 2.106 261 E HA -0.066 4.284 4.350 -0.000 0.000 0.192 261 E C 2.405 178.952 176.600 -0.089 0.000 0.984 261 E CA 1.776 58.159 56.400 -0.029 0.000 0.806 261 E CB -0.975 28.768 29.700 0.071 0.000 0.750 261 E HN 0.308 nan 8.360 nan 0.000 0.458 262 G N -0.497 108.263 108.800 -0.067 0.000 2.402 262 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.216 262 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.216 262 G C 1.716 176.556 174.900 -0.099 0.000 1.162 262 G CA 0.917 45.984 45.100 -0.055 0.000 0.777 262 G HN 0.357 nan 8.290 nan 0.000 0.539 263 C N -0.087 119.108 119.300 -0.175 0.000 2.446 263 C HA 0.040 4.499 4.460 -0.000 0.000 0.279 263 C C 3.024 177.867 174.990 -0.245 0.000 1.366 263 C CA 0.323 59.221 59.018 -0.200 0.000 1.763 263 C CB -1.104 26.499 27.740 -0.228 0.000 1.929 263 C HN 0.578 nan 8.230 nan 0.000 0.509 264 C N -0.233 118.848 119.300 -0.365 0.000 2.467 264 C HA -0.011 4.449 4.460 -0.000 0.000 0.279 264 C C 2.831 177.733 174.990 -0.146 0.000 1.347 264 C CA 0.651 59.469 59.018 -0.334 0.000 1.748 264 C CB -1.192 26.251 27.740 -0.494 0.000 1.977 264 C HN 0.578 nan 8.230 nan 0.000 0.501 265 R N 0.836 121.278 120.500 -0.097 0.000 2.081 265 R HA -0.019 4.320 4.340 -0.000 0.000 0.235 265 R C 2.076 178.392 176.300 0.025 0.000 1.131 265 R CA 1.297 57.385 56.100 -0.020 0.000 0.960 265 R CB -0.633 29.671 30.300 0.006 0.000 0.856 265 R HN 0.480 nan 8.270 nan 0.000 0.436 266 L N -0.636 120.602 121.223 0.025 0.000 2.044 266 L HA -0.049 4.291 4.340 -0.000 0.000 0.205 266 L C 0.047 176.976 176.870 0.099 0.000 1.075 266 L CA 1.167 56.057 54.840 0.083 0.000 0.747 266 L CB 0.072 42.140 42.059 0.016 0.000 0.903 266 L HN 0.167 nan 8.230 nan 0.000 0.435 267 E N -0.867 119.353 120.200 0.034 0.000 2.675 267 E HA 0.210 4.560 4.350 -0.000 0.000 0.236 267 E C -2.017 174.591 176.600 0.013 0.000 1.059 267 E CA -2.266 54.166 56.400 0.054 0.000 0.775 267 E CB 1.223 30.968 29.700 0.076 0.000 1.356 267 E HN -0.036 nan 8.360 nan 0.000 0.403 268 P HA -0.151 nan 4.420 nan 0.000 0.221 268 P C 0.981 178.295 177.300 0.024 0.000 1.145 268 P CA 1.399 64.494 63.100 -0.009 0.000 0.795 268 P CB 0.102 31.797 31.700 -0.008 0.000 0.775 269 T N -3.602 111.006 114.554 0.089 0.000 2.977 269 T HA -0.097 4.253 4.350 -0.000 0.000 0.271 269 T C 1.553 176.442 174.700 0.314 0.000 1.105 269 T CA 0.720 62.912 62.100 0.154 0.000 1.116 269 T CB -0.932 68.071 68.868 0.226 0.000 0.878 269 T HN -0.074 nan 8.240 nan 0.000 0.509 270 L N 0.640 121.986 121.223 0.206 0.000 2.291 270 L HA 0.257 4.597 4.340 -0.000 0.000 0.214 270 L C 2.552 179.485 176.870 0.104 0.000 1.120 270 L CA 1.156 56.076 54.840 0.133 0.000 0.799 270 L CB -0.886 41.079 42.059 -0.156 0.000 0.925 270 L HN 0.187 nan 8.230 nan 0.000 0.446 271 K N -0.210 120.224 120.400 0.056 0.000 2.173 271 K HA -0.165 4.155 4.320 -0.000 0.000 0.207 271 K C 1.648 178.437 176.600 0.315 0.000 1.046 271 K CA 1.267 57.668 56.287 0.190 0.000 0.929 271 K CB -0.021 32.545 32.500 0.110 0.000 0.720 271 K HN 0.309 nan 8.250 nan 0.000 0.453 272 N N -0.339 118.517 118.700 0.260 0.000 2.299 272 N HA 0.078 4.818 4.740 -0.000 0.000 0.187 272 N C -0.406 175.307 175.510 0.339 0.000 1.099 272 N CA 0.391 53.584 53.050 0.239 0.000 0.867 272 N CB 0.431 38.982 38.487 0.107 0.000 0.974 272 N HN 0.134 nan 8.380 nan 0.000 0.477 273 A N 1.152 124.240 122.820 0.447 0.000 2.407 273 A HA 0.321 4.641 4.320 -0.000 0.000 0.248 273 A C 0.476 178.243 177.584 0.304 0.000 1.082 273 A CA -0.161 52.118 52.037 0.404 0.000 0.785 273 A CB 0.419 19.595 19.000 0.292 0.000 1.020 273 A HN 0.133 nan 8.150 nan 0.000 0.489 274 R N 1.506 122.126 120.500 0.202 0.000 2.297 274 R HA 0.488 4.828 4.340 -0.000 0.000 0.308 274 R C -0.724 175.632 176.300 0.094 0.000 1.029 274 R CA -0.314 55.860 56.100 0.124 0.000 0.929 274 R CB 0.160 30.516 30.300 0.094 0.000 1.046 274 R HN 0.616 nan 8.270 nan 0.000 0.461 275 I N 6.543 127.142 120.570 0.049 0.000 2.396 275 I HA 0.043 4.213 4.170 -0.000 0.000 0.289 275 I C 0.771 176.903 176.117 0.026 0.000 1.056 275 I CA -0.372 60.949 61.300 0.034 0.000 1.365 275 I CB 0.915 38.900 38.000 -0.025 0.000 1.407 275 I HN 0.602 nan 8.210 nan 0.000 0.509 276 I N 4.215 124.805 120.570 0.033 0.000 2.556 276 I HA 0.256 4.426 4.170 -0.000 0.000 0.251 276 I C 1.157 177.287 176.117 0.021 0.000 1.105 276 I CA 0.722 62.036 61.300 0.024 0.000 1.436 276 I CB -0.752 37.262 38.000 0.023 0.000 1.139 276 I HN 0.744 nan 8.210 nan 0.000 0.438 277 G N -0.039 108.779 108.800 0.029 0.000 2.430 277 G HA2 0.465 4.425 3.960 -0.000 0.000 0.300 277 G HA3 0.465 4.425 3.960 -0.000 0.000 0.300 277 G C -1.585 173.339 174.900 0.041 0.000 1.330 277 G CA -0.403 44.715 45.100 0.029 0.000 0.813 277 G HN 0.037 nan 8.290 nan 0.000 0.487 278 E N -0.692 119.530 120.200 0.037 0.000 2.354 278 E HA 0.607 4.957 4.350 -0.000 0.000 0.283 278 E C -0.964 175.649 176.600 0.023 0.000 0.938 278 E CA -0.667 55.760 56.400 0.044 0.000 0.777 278 E CB 1.961 31.710 29.700 0.082 0.000 1.222 278 E HN 0.534 nan 8.360 nan 0.000 0.423 279 R N 1.345 121.850 120.500 0.008 0.000 2.774 279 R HA 0.573 4.913 4.340 -0.000 0.000 0.272 279 R C -1.256 175.017 176.300 -0.046 0.000 1.000 279 R CA -0.874 55.218 56.100 -0.013 0.000 0.906 279 R CB 2.534 32.828 30.300 -0.011 0.000 1.227 279 R HN 0.426 nan 8.270 nan 0.000 0.468 280 T N 0.119 114.620 114.554 -0.088 0.000 2.887 280 T HA 0.699 5.049 4.350 -0.000 0.000 0.288 280 T C -0.381 174.131 174.700 -0.313 0.000 1.021 280 T CA -0.681 61.308 62.100 -0.185 0.000 1.000 280 T CB 2.002 70.756 68.868 -0.189 0.000 1.034 280 T HN 0.738 nan 8.240 nan 0.000 0.467 281 G N 0.720 109.250 108.800 -0.449 0.000 2.766 281 G HA2 0.710 4.670 3.960 -0.000 0.000 0.288 281 G HA3 0.710 4.670 3.960 -0.000 0.000 0.288 281 G C -2.023 172.381 174.900 -0.827 0.000 1.408 281 G CA -0.708 44.054 45.100 -0.563 0.000 0.852 281 G HN 0.498 nan 8.290 nan 0.000 0.487 282 F N 0.648 120.497 119.950 -0.167 0.000 2.500 282 F HA 0.493 5.020 4.527 -0.000 0.000 0.349 282 F C 0.715 176.340 175.800 -0.291 0.000 1.127 282 F CA -0.931 56.876 58.000 -0.321 0.000 0.998 282 F CB 1.818 40.511 39.000 -0.512 0.000 1.237 282 F HN 0.122 nan 8.300 nan 0.000 0.439 283 R N 4.018 124.438 120.500 -0.133 0.000 2.458 283 R HA 0.116 4.456 4.340 -0.000 0.000 0.303 283 R C -2.312 173.928 176.300 -0.100 0.000 1.013 283 R CA -1.301 54.736 56.100 -0.105 0.000 1.026 283 R CB -0.002 30.215 30.300 -0.137 0.000 0.948 283 R HN 0.237 nan 8.270 nan 0.000 0.417 284 P HA 0.015 nan 4.420 nan 0.000 0.256 284 P C -0.375 176.952 177.300 0.044 0.000 1.688 284 P CA 0.012 63.101 63.100 -0.019 0.000 1.162 284 P CB 0.342 32.081 31.700 0.065 0.000 1.870 285 V N 5.171 125.111 119.914 0.043 0.000 2.508 285 V HA 0.226 4.346 4.120 -0.000 0.000 0.281 285 V C 0.981 177.153 176.094 0.130 0.000 1.041 285 V CA 0.264 62.655 62.300 0.151 0.000 1.016 285 V CB 0.091 32.042 31.823 0.212 0.000 0.984 285 V HN 0.449 nan 8.190 nan 0.000 0.478 286 R N 4.415 125.009 120.500 0.157 0.000 2.626 286 R HA 0.369 4.709 4.340 -0.000 0.000 0.274 286 R C -2.060 174.327 176.300 0.145 0.000 1.031 286 R CA -1.508 54.669 56.100 0.128 0.000 0.898 286 R CB 2.481 32.841 30.300 0.100 0.000 1.222 286 R HN 0.365 nan 8.270 nan 0.000 0.455 287 P HA -0.202 nan 4.420 nan 0.000 0.217 287 P C -0.641 176.736 177.300 0.128 0.000 1.148 287 P CA 1.290 64.458 63.100 0.113 0.000 0.834 287 P CB 0.218 31.962 31.700 0.073 0.000 0.783 288 Q N -2.753 117.110 119.800 0.104 0.000 2.575 288 Q HA 0.388 4.728 4.340 -0.000 0.000 0.290 288 Q C -1.094 174.929 176.000 0.039 0.000 0.963 288 Q CA -0.981 54.886 55.803 0.107 0.000 0.783 288 Q CB 0.433 29.217 28.738 0.077 0.000 1.467 288 Q HN -0.179 nan 8.270 nan 0.000 0.402 289 I N 1.573 122.163 120.570 0.032 0.000 2.648 289 I HA 0.128 4.298 4.170 -0.000 0.000 0.284 289 I C 0.410 176.435 176.117 -0.153 0.000 1.153 289 I CA 0.050 61.266 61.300 -0.140 0.000 1.426 289 I CB 0.467 38.382 38.000 -0.141 0.000 1.381 289 I HN 0.496 nan 8.210 nan 0.000 0.571 290 R N 6.419 126.705 120.500 -0.357 0.000 2.205 290 R HA 0.379 4.718 4.340 -0.000 0.000 0.342 290 R C -1.387 174.736 176.300 -0.295 0.000 1.058 290 R CA -0.606 55.263 56.100 -0.385 0.000 0.904 290 R CB 0.385 30.251 30.300 -0.723 0.000 1.089 290 R HN 0.401 nan 8.270 nan 0.000 0.471 291 L N 5.594 126.749 121.223 -0.113 0.000 2.442 291 L HA 0.392 4.732 4.340 -0.000 0.000 0.261 291 L C -1.451 175.421 176.870 0.003 0.000 1.000 291 L CA -0.178 54.622 54.840 -0.067 0.000 0.882 291 L CB 1.041 43.016 42.059 -0.141 0.000 1.207 291 L HN 0.812 nan 8.230 nan 0.000 0.443 292 E N 3.214 123.433 120.200 0.032 0.000 2.401 292 E HA 0.517 4.867 4.350 -0.000 0.000 0.280 292 E C -1.306 175.336 176.600 0.070 0.000 1.039 292 E CA -1.100 55.331 56.400 0.052 0.000 0.814 292 E CB 1.351 31.080 29.700 0.048 0.000 1.275 292 E HN 0.387 nan 8.360 nan 0.000 0.448 293 R N 0.600 121.122 120.500 0.036 0.000 2.531 293 R HA 0.394 4.734 4.340 -0.000 0.000 0.273 293 R C -0.477 175.841 176.300 0.031 0.000 1.070 293 R CA -0.407 55.696 56.100 0.006 0.000 1.112 293 R CB 0.962 31.251 30.300 -0.018 0.000 1.049 293 R HN 0.668 nan 8.270 nan 0.000 0.508 294 E N 1.602 121.797 120.200 -0.009 0.000 2.307 294 E HA 0.061 4.411 4.350 -0.000 0.000 0.280 294 E C -1.305 175.264 176.600 -0.052 0.000 0.900 294 E CA -0.497 55.907 56.400 0.006 0.000 0.790 294 E CB 1.396 31.152 29.700 0.092 0.000 1.261 294 E HN 0.412 nan 8.360 nan 0.000 0.405 295 Q N 3.156 122.936 119.800 -0.034 0.000 2.296 295 Q HA 0.222 4.562 4.340 -0.000 0.000 0.262 295 Q C -0.667 175.313 176.000 -0.033 0.000 0.981 295 Q CA -0.366 55.410 55.803 -0.044 0.000 0.905 295 Q CB 1.289 30.007 28.738 -0.033 0.000 1.186 295 Q HN 0.402 nan 8.270 nan 0.000 0.399 296 L N 3.926 125.121 121.223 -0.048 0.000 2.265 296 L HA 0.243 4.583 4.340 -0.000 0.000 0.289 296 L C -0.340 176.529 176.870 -0.002 0.000 1.033 296 L CA -0.038 54.791 54.840 -0.018 0.000 0.814 296 L CB 0.860 42.898 42.059 -0.036 0.000 1.203 296 L HN 0.443 nan 8.230 nan 0.000 0.423 297 R N 2.718 123.225 120.500 0.013 0.000 2.351 297 R HA 0.238 4.578 4.340 -0.000 0.000 0.321 297 R C -0.176 176.136 176.300 0.020 0.000 1.182 297 R CA 0.005 56.112 56.100 0.012 0.000 1.011 297 R CB 0.115 30.423 30.300 0.013 0.000 1.048 297 R HN 0.537 nan 8.270 nan 0.000 0.490 298 T N 2.184 116.748 114.554 0.016 0.000 3.068 298 T HA 0.487 4.837 4.350 -0.000 0.000 0.364 298 T C 0.398 175.107 174.700 0.014 0.000 1.161 298 T CA 0.531 62.644 62.100 0.023 0.000 1.155 298 T CB 0.361 69.249 68.868 0.033 0.000 1.060 298 T HN 0.878 nan 8.240 nan 0.000 0.513 299 G N 6.095 114.902 108.800 0.012 0.000 2.484 299 G HA2 -0.160 3.800 3.960 -0.000 0.000 0.225 299 G HA3 -0.160 3.800 3.960 -0.000 0.000 0.225 299 G C -1.596 173.306 174.900 0.003 0.000 1.250 299 G CA -0.048 45.056 45.100 0.007 0.000 0.926 299 G HN 0.533 nan 8.290 nan 0.000 0.581 300 P HA 0.096 nan 4.420 nan 0.000 0.217 300 P C 1.506 178.802 177.300 -0.006 0.000 1.154 300 P CA 2.132 65.230 63.100 -0.003 0.000 0.841 300 P CB -0.309 31.389 31.700 -0.004 0.000 0.788 301 S N 0.889 116.585 115.700 -0.007 0.000 2.481 301 S HA 0.377 4.847 4.470 -0.000 0.000 0.267 301 S C 0.167 174.760 174.600 -0.012 0.000 1.174 301 S CA -0.606 57.587 58.200 -0.012 0.000 1.027 301 S CB -0.137 63.054 63.200 -0.015 0.000 1.117 301 S HN 0.298 nan 8.310 nan 0.000 0.495 302 N N -0.258 118.431 118.700 -0.019 0.000 2.554 302 N HA 0.268 5.008 4.740 -0.000 0.000 0.271 302 N C -1.474 174.016 175.510 -0.034 0.000 1.081 302 N CA -0.509 52.528 53.050 -0.022 0.000 0.994 302 N CB 1.005 39.478 38.487 -0.023 0.000 1.641 302 N HN 0.812 nan 8.380 nan 0.000 0.511 303 T N -1.099 113.434 114.554 -0.036 0.000 2.875 303 T HA 0.442 4.792 4.350 -0.000 0.000 0.284 303 T C -0.152 174.499 174.700 -0.082 0.000 0.995 303 T CA -0.619 61.450 62.100 -0.052 0.000 1.060 303 T CB 1.438 70.284 68.868 -0.037 0.000 0.967 303 T HN 0.354 nan 8.240 nan 0.000 0.476 304 E N 1.880 122.024 120.200 -0.094 0.000 2.313 304 E HA 0.418 4.768 4.350 -0.000 0.000 0.276 304 E C -0.604 175.899 176.600 -0.162 0.000 1.031 304 E CA -0.512 55.818 56.400 -0.117 0.000 0.857 304 E CB 1.754 31.386 29.700 -0.113 0.000 1.040 304 E HN 0.500 nan 8.360 nan 0.000 0.408 305 V N 4.428 124.208 119.914 -0.223 0.000 2.487 305 V HA 0.362 4.482 4.120 -0.000 0.000 0.298 305 V C 0.102 176.023 176.094 -0.288 0.000 1.028 305 V CA -0.668 61.411 62.300 -0.367 0.000 0.860 305 V CB 1.402 32.816 31.823 -0.680 0.000 0.991 305 V HN 0.496 nan 8.190 nan 0.000 0.427 306 I N 4.581 125.015 120.570 -0.228 0.000 2.328 306 I HA 0.405 4.575 4.170 -0.000 0.000 0.287 306 I C -0.091 175.932 176.117 -0.156 0.000 1.012 306 I CA -0.463 60.759 61.300 -0.130 0.000 1.195 306 I CB 0.682 38.663 38.000 -0.031 0.000 1.350 306 I HN 0.638 nan 8.210 nan 0.000 0.464 307 H N 4.791 123.862 119.070 0.003 0.000 2.562 307 H HA 0.330 4.885 4.556 -0.000 0.000 0.352 307 H C 0.098 175.436 175.328 0.018 0.000 1.125 307 H CA -0.054 56.038 56.048 0.073 0.000 1.379 307 H CB 0.752 30.543 29.762 0.047 0.000 1.464 307 H HN 0.442 nan 8.280 nan 0.000 0.563 308 N N 2.342 121.182 118.700 0.233 0.000 2.976 308 N HA 0.067 4.807 4.740 -0.000 0.000 0.220 308 N C -2.038 173.695 175.510 0.371 0.000 1.428 308 N CA -0.525 52.620 53.050 0.158 0.000 0.748 308 N CB 0.055 38.609 38.487 0.112 0.000 1.484 308 N HN 0.593 nan 8.380 nan 0.000 0.578 309 Y N -1.004 119.408 120.300 0.186 0.000 2.725 309 Y HA 0.703 5.253 4.550 -0.000 0.000 0.333 309 Y C 0.607 176.447 175.900 -0.101 0.000 1.242 309 Y CA -0.717 57.497 58.100 0.191 0.000 1.059 309 Y CB 0.741 39.318 38.460 0.194 0.000 1.306 309 Y HN 0.277 nan 8.280 nan 0.000 0.454 310 G N 0.915 109.872 108.800 0.261 0.000 2.207 310 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.216 310 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.216 310 G C -0.410 174.379 174.900 -0.185 0.000 1.053 310 G CA 0.243 45.379 45.100 0.062 0.000 0.764 310 G HN 1.068 nan 8.290 nan 0.000 0.495 311 H N 0.008 119.009 119.070 -0.114 0.000 2.543 311 H HA 0.421 4.976 4.556 -0.000 0.000 0.269 311 H C 2.247 177.196 175.328 -0.632 0.000 1.005 311 H CA 1.220 57.008 56.048 -0.434 0.000 1.146 311 H CB 0.143 29.720 29.762 -0.309 0.000 1.353 311 H HN 1.222 nan 8.280 nan 0.000 0.595 312 G N 0.700 109.419 108.800 -0.135 0.000 2.652 312 G HA2 -0.379 3.581 3.960 -0.000 0.000 0.318 312 G HA3 -0.379 3.581 3.960 -0.000 0.000 0.318 312 G C 1.360 176.305 174.900 0.075 0.000 1.295 312 G CA 0.326 45.465 45.100 0.066 0.000 0.999 312 G HN 0.593 nan 8.290 nan 0.000 0.548 313 G N -0.626 108.386 108.800 0.353 0.000 3.518 313 G HA2 0.494 4.454 3.960 -0.000 0.000 0.273 313 G HA3 0.494 4.454 3.960 -0.000 0.000 0.273 313 G C 0.409 175.440 174.900 0.217 0.000 1.199 313 G CA 1.140 46.457 45.100 0.361 0.000 0.899 313 G HN 1.448 nan 8.290 nan 0.000 0.533 314 Y N -3.644 116.613 120.300 -0.071 0.000 2.777 314 Y HA 0.433 4.983 4.550 -0.000 0.000 0.248 314 Y C 1.449 177.314 175.900 -0.059 0.000 1.127 314 Y CA -1.191 56.804 58.100 -0.174 0.000 1.149 314 Y CB -0.122 38.115 38.460 -0.372 0.000 1.230 314 Y HN -0.071 nan 8.280 nan 0.000 0.586 315 G N 1.599 110.329 108.800 -0.118 0.000 2.440 315 G HA2 -0.181 3.778 3.960 -0.000 0.000 0.218 315 G HA3 -0.181 3.778 3.960 -0.000 0.000 0.218 315 G C 1.300 176.205 174.900 0.007 0.000 1.154 315 G CA 1.292 46.341 45.100 -0.085 0.000 0.767 315 G HN 0.321 nan 8.290 nan 0.000 0.552 316 L N 0.907 122.129 121.223 -0.001 0.000 2.109 316 L HA 0.015 4.355 4.340 -0.000 0.000 0.207 316 L C 3.029 180.025 176.870 0.210 0.000 1.086 316 L CA 1.628 56.495 54.840 0.045 0.000 0.760 316 L CB -1.547 40.477 42.059 -0.059 0.000 0.910 316 L HN 0.181 nan 8.230 nan 0.000 0.437 317 T N -0.462 114.105 114.554 0.021 0.000 2.833 317 T HA -0.130 4.220 4.350 -0.000 0.000 0.269 317 T C 1.807 176.539 174.700 0.054 0.000 1.054 317 T CA 1.189 63.157 62.100 -0.220 0.000 1.135 317 T CB 0.088 68.582 68.868 -0.623 0.000 0.869 317 T HN 0.192 nan 8.240 nan 0.000 0.466 318 I N 0.328 121.015 120.570 0.195 0.000 4.154 318 I HA 0.118 4.288 4.170 -0.000 0.000 0.334 318 I C 1.856 178.114 176.117 0.234 0.000 1.371 318 I CA -0.086 61.384 61.300 0.284 0.000 1.110 318 I CB 0.186 38.432 38.000 0.409 0.000 1.085 318 I HN 0.350 nan 8.210 nan 0.000 0.398 319 H N -1.080 118.092 119.070 0.170 0.000 2.421 319 H HA -0.237 4.319 4.556 -0.000 0.000 0.298 319 H C 2.016 177.447 175.328 0.172 0.000 1.087 319 H CA 1.788 57.902 56.048 0.109 0.000 1.330 319 H CB -0.533 29.305 29.762 0.127 0.000 1.388 319 H HN 0.520 nan 8.280 nan 0.000 0.526 320 W N 2.438 123.363 121.300 -0.624 0.000 2.494 320 W HA 0.082 4.742 4.660 -0.000 0.000 0.286 320 W C 2.182 178.575 176.519 -0.211 0.000 1.218 320 W CA 1.104 58.178 57.345 -0.453 0.000 1.313 320 W CB -0.141 29.016 29.460 -0.504 0.000 1.105 320 W HN 0.421 nan 8.180 nan 0.000 0.561 321 G N 0.382 109.152 108.800 -0.049 0.000 2.422 321 G HA2 -0.292 3.667 3.960 -0.000 0.000 0.218 321 G HA3 -0.292 3.667 3.960 -0.000 0.000 0.218 321 G C 1.477 176.081 174.900 -0.492 0.000 1.146 321 G CA 1.347 46.398 45.100 -0.082 0.000 0.769 321 G HN 0.299 nan 8.290 nan 0.000 0.547 322 C N 0.821 119.813 119.300 -0.513 0.000 2.429 322 C HA 0.158 4.617 4.460 -0.000 0.000 0.277 322 C C 3.527 178.240 174.990 -0.461 0.000 1.262 322 C CA 0.946 59.566 59.018 -0.663 0.000 1.733 322 C CB -0.856 26.707 27.740 -0.296 0.000 2.010 322 C HN 0.563 nan 8.230 nan 0.000 0.483 323 A N -0.087 122.503 122.820 -0.384 0.000 1.969 323 A HA -0.022 4.298 4.320 -0.000 0.000 0.218 323 A C 2.076 179.400 177.584 -0.432 0.000 1.169 323 A CA 1.227 53.048 52.037 -0.360 0.000 0.635 323 A CB -0.470 18.309 19.000 -0.368 0.000 0.810 323 A HN 0.617 nan 8.150 nan 0.000 0.445 324 L N -1.100 119.792 121.223 -0.552 0.000 2.109 324 L HA -0.128 4.212 4.340 -0.000 0.000 0.207 324 L C 2.599 179.330 176.870 -0.230 0.000 1.086 324 L CA 1.409 55.996 54.840 -0.421 0.000 0.760 324 L CB -0.390 41.402 42.059 -0.445 0.000 0.910 324 L HN 0.366 nan 8.230 nan 0.000 0.437 325 E N 0.787 120.825 120.200 -0.271 0.000 2.038 325 E HA -0.230 4.120 4.350 -0.000 0.000 0.195 325 E C 2.178 178.706 176.600 -0.119 0.000 1.000 325 E CA 1.720 58.012 56.400 -0.180 0.000 0.803 325 E CB -0.203 29.277 29.700 -0.366 0.000 0.750 325 E HN 0.358 nan 8.360 nan 0.000 0.448 326 A N 0.550 123.271 122.820 -0.165 0.000 1.940 326 A HA -0.128 4.191 4.320 -0.000 0.000 0.219 326 A C 2.394 179.983 177.584 0.009 0.000 1.176 326 A CA 2.273 54.264 52.037 -0.077 0.000 0.631 326 A CB -0.945 17.996 19.000 -0.098 0.000 0.814 326 A HN 0.372 nan 8.150 nan 0.000 0.446 327 A N -0.578 122.236 122.820 -0.011 0.000 1.930 327 A HA -0.110 4.210 4.320 -0.000 0.000 0.217 327 A C 2.131 179.872 177.584 0.262 0.000 1.175 327 A CA 1.761 53.884 52.037 0.143 0.000 0.627 327 A CB -0.403 18.619 19.000 0.036 0.000 0.815 327 A HN 0.513 nan 8.150 nan 0.000 0.443 328 K N -0.163 120.310 120.400 0.121 0.000 2.032 328 K HA -0.103 4.217 4.320 -0.000 0.000 0.209 328 K C 1.883 178.545 176.600 0.104 0.000 1.048 328 K CA 1.548 57.908 56.287 0.122 0.000 0.927 328 K CB -0.342 32.198 32.500 0.066 0.000 0.712 328 K HN 0.504 nan 8.250 nan 0.000 0.441 329 L N -0.012 121.255 121.223 0.073 0.000 2.083 329 L HA -0.173 4.167 4.340 -0.000 0.000 0.209 329 L C 2.403 179.288 176.870 0.024 0.000 1.083 329 L CA 0.934 55.797 54.840 0.039 0.000 0.752 329 L CB -0.447 41.628 42.059 0.027 0.000 0.899 329 L HN 0.172 nan 8.230 nan 0.000 0.433 330 F N 1.045 120.946 119.950 -0.082 0.000 2.216 330 F HA -0.134 4.393 4.527 -0.000 0.000 0.300 330 F C 2.224 177.835 175.800 -0.315 0.000 1.085 330 F CA 1.399 59.290 58.000 -0.183 0.000 1.326 330 F CB -0.444 38.452 39.000 -0.174 0.000 1.027 330 F HN -0.013 nan 8.300 nan 0.000 0.497 331 G N 0.290 109.016 108.800 -0.124 0.000 2.422 331 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.218 331 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.218 331 G C 1.832 176.614 174.900 -0.196 0.000 1.146 331 G CA 0.560 45.551 45.100 -0.183 0.000 0.769 331 G HN 0.264 nan 8.290 nan 0.000 0.547 332 R N 0.162 120.581 120.500 -0.135 0.000 2.066 332 R HA 0.035 4.375 4.340 -0.000 0.000 0.232 332 R C 2.569 178.755 176.300 -0.190 0.000 1.131 332 R CA 1.048 57.075 56.100 -0.122 0.000 0.955 332 R CB -0.692 29.566 30.300 -0.071 0.000 0.851 332 R HN 0.392 nan 8.270 nan 0.000 0.432 333 I N 1.308 121.716 120.570 -0.271 0.000 2.300 333 I HA -0.310 3.860 4.170 -0.000 0.000 0.252 333 I C 2.401 178.307 176.117 -0.351 0.000 1.119 333 I CA 1.338 62.445 61.300 -0.321 0.000 1.384 333 I CB -0.300 37.442 38.000 -0.430 0.000 1.062 333 I HN 0.138 nan 8.210 nan 0.000 0.426 334 L N 0.405 121.373 121.223 -0.425 0.000 2.095 334 L HA -0.173 4.167 4.340 -0.000 0.000 0.204 334 L C 2.758 179.509 176.870 -0.199 0.000 1.080 334 L CA 1.392 56.021 54.840 -0.352 0.000 0.759 334 L CB -0.503 41.307 42.059 -0.416 0.000 0.914 334 L HN 0.358 nan 8.230 nan 0.000 0.439 335 E N 0.233 120.339 120.200 -0.156 0.000 2.077 335 E HA -0.278 4.072 4.350 -0.000 0.000 0.193 335 E C 1.694 178.239 176.600 -0.091 0.000 0.989 335 E CA 1.495 57.837 56.400 -0.096 0.000 0.800 335 E CB -0.308 29.351 29.700 -0.067 0.000 0.746 335 E HN 0.526 nan 8.360 nan 0.000 0.452 336 E N 0.525 120.660 120.200 -0.108 0.000 2.152 336 E HA -0.070 4.280 4.350 -0.000 0.000 0.192 336 E C 1.633 178.178 176.600 -0.092 0.000 0.983 336 E CA 0.632 56.977 56.400 -0.091 0.000 0.818 336 E CB 0.169 29.811 29.700 -0.095 0.000 0.758 336 E HN 0.093 nan 8.360 nan 0.000 0.467 337 K N 0.882 121.212 120.400 -0.116 0.000 2.487 337 K HA 0.041 4.361 4.320 -0.000 0.000 0.192 337 K C -0.324 176.227 176.600 -0.082 0.000 1.027 337 K CA 0.167 56.392 56.287 -0.103 0.000 1.054 337 K CB 0.092 32.514 32.500 -0.129 0.000 0.824 337 K HN 0.041 nan 8.250 nan 0.000 0.510 338 K N 0.589 120.943 120.400 -0.077 0.000 4.868 338 K HA -0.176 4.144 4.320 -0.000 0.000 0.314 338 K C -0.167 176.398 176.600 -0.058 0.000 0.932 338 K CA 0.157 56.408 56.287 -0.059 0.000 0.998 338 K CB -0.774 31.699 32.500 -0.044 0.000 1.704 338 K HN -0.001 nan 8.250 nan 0.000 0.426 339 L N 0.421 121.603 121.223 -0.067 0.000 3.443 339 L HA 0.170 4.510 4.340 -0.000 0.000 0.358 339 L C -0.135 176.702 176.870 -0.055 0.000 1.338 339 L CA 0.260 55.064 54.840 -0.060 0.000 0.905 339 L CB 0.889 42.903 42.059 -0.076 0.000 1.317 339 L HN 0.349 nan 8.230 nan 0.000 0.602 340 S N 0.000 115.673 115.700 -0.045 0.000 2.498 340 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 340 S CA 0.000 58.185 58.200 -0.025 0.000 1.107 340 S CB 0.000 63.184 63.200 -0.027 0.000 0.593 340 S HN 0.000 nan 8.310 nan 0.000 0.517