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 2ho3_1_B DATA FIRST_RESID 1 DATA SEQUENCE MLKLGVIGTG AISHHFIEAA HTSGEYQLVA IYSRKLETAA TFASRYQNIQ DATA SEQUENCE LFDQLEVFFK SSFDLVYIAS PNSLHFAQAK AALSAGKHVI LEKPAVSQPQ DATA SEQUENCE EWFDLIQTAE KNNCFIFEAA RNYHEKAFTT IKNFLADXQV LGADFNYAKY DATA SEQUENCE SSXXXXXXXX XXXXXXXXXX XGGALMDLGI YPLYAAVRLF GKANDATYHA DATA SEQUENCE QQLDNSIDLN GDGILFYPDY QVHIKAGKNI TSNLPCEIYT TDGTLTLNTI DATA SEQUENCE EHIRSAIFTD HQGNQVQLPI QQAPHTMTEE VAAFAHMIQQ PDLNLYQTWL DATA SEQUENCE YDAGSVHELL YTMRQTAGIR 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 0.000 176.318 176.300 0.030 0.000 1.140 1 M CA 0.000 55.308 55.300 0.014 0.000 0.988 1 M CB 0.000 32.624 32.600 0.040 0.000 1.302 2 L N 4.688 125.907 121.223 -0.007 0.000 2.319 2 L HA 0.404 4.744 4.340 -0.000 0.000 0.280 2 L C -0.055 176.916 176.870 0.168 0.000 1.099 2 L CA -0.349 54.520 54.840 0.048 0.000 0.828 2 L CB 0.811 42.822 42.059 -0.079 0.000 1.150 2 L HN 0.615 nan 8.230 nan 0.000 0.442 3 K N 3.905 124.424 120.400 0.199 0.000 2.297 3 K HA 0.390 4.710 4.320 -0.000 0.000 0.286 3 K C -0.795 175.974 176.600 0.282 0.000 1.053 3 K CA -0.557 55.872 56.287 0.237 0.000 0.940 3 K CB 1.266 33.907 32.500 0.234 0.000 1.019 3 K HN 0.240 nan 8.250 nan 0.000 0.475 4 L N 2.055 123.416 121.223 0.230 0.000 2.322 4 L HA 0.535 4.875 4.340 -0.000 0.000 0.281 4 L C -0.330 176.474 176.870 -0.109 0.000 1.014 4 L CA 0.042 54.973 54.840 0.151 0.000 0.815 4 L CB 1.666 43.875 42.059 0.250 0.000 1.247 4 L HN 0.659 nan 8.230 nan 0.000 0.421 5 G N 3.959 112.452 108.800 -0.512 0.000 2.420 5 G HA2 0.652 4.612 3.960 -0.000 0.000 0.331 5 G HA3 0.652 4.612 3.960 -0.000 0.000 0.331 5 G C -1.674 173.165 174.900 -0.101 0.000 1.168 5 G CA -0.515 44.175 45.100 -0.683 0.000 0.936 5 G HN 0.533 nan 8.290 nan 0.000 0.479 6 V N 2.063 122.061 119.914 0.140 0.000 2.709 6 V HA 0.489 4.608 4.120 -0.000 0.000 0.308 6 V C -0.423 175.651 176.094 -0.034 0.000 1.062 6 V CA -0.574 61.784 62.300 0.098 0.000 0.901 6 V CB 1.801 33.678 31.823 0.090 0.000 1.003 6 V HN 0.652 nan 8.190 nan 0.000 0.425 7 I N 3.244 123.766 120.570 -0.080 0.000 2.474 7 I HA 0.831 5.001 4.170 -0.000 0.000 0.294 7 I C 0.462 176.457 176.117 -0.203 0.000 1.005 7 I CA -0.336 60.871 61.300 -0.156 0.000 1.113 7 I CB 1.969 39.919 38.000 -0.084 0.000 1.289 7 I HN 0.877 nan 8.210 nan 0.000 0.436 8 G N 2.846 111.502 108.800 -0.240 0.000 3.355 8 G HA2 -0.093 3.867 3.960 -0.000 0.000 0.686 8 G HA3 -0.093 3.867 3.960 -0.000 0.000 0.686 8 G C -0.145 174.468 174.900 -0.479 0.000 1.097 8 G CA -0.265 44.684 45.100 -0.252 0.000 0.881 8 G HN 0.831 nan 8.290 nan 0.000 0.550 9 T N 0.178 114.452 114.554 -0.466 0.000 3.266 9 T HA 0.624 4.973 4.350 -0.000 0.000 0.278 9 T C 1.229 175.830 174.700 -0.164 0.000 1.010 9 T CA 0.860 62.520 62.100 -0.733 0.000 0.909 9 T CB 0.820 69.364 68.868 -0.539 0.000 1.122 9 T HN 1.688 nan 8.240 nan 0.000 0.536 10 G N 0.337 109.089 108.800 -0.079 0.000 2.557 10 G HA2 0.552 4.512 3.960 -0.000 0.000 0.292 10 G HA3 0.552 4.512 3.960 -0.000 0.000 0.292 10 G C 1.192 176.155 174.900 0.106 0.000 1.237 10 G CA -0.406 44.722 45.100 0.048 0.000 0.978 10 G HN 0.333 nan 8.290 nan 0.000 0.498 11 A N -0.083 122.788 122.820 0.085 0.000 1.940 11 A HA -0.127 4.193 4.320 -0.000 0.000 0.219 11 A C 2.307 179.783 177.584 -0.181 0.000 1.176 11 A CA 1.732 53.757 52.037 -0.020 0.000 0.631 11 A CB -0.603 18.378 19.000 -0.032 0.000 0.814 11 A HN 0.698 nan 8.150 nan 0.000 0.446 12 I N -0.462 120.118 120.570 0.016 0.000 2.248 12 I HA -0.264 3.906 4.170 -0.000 0.000 0.248 12 I C 2.460 178.699 176.117 0.203 0.000 1.107 12 I CA 1.804 63.192 61.300 0.146 0.000 1.373 12 I CB -0.001 38.129 38.000 0.217 0.000 1.055 12 I HN 0.275 nan 8.210 nan 0.000 0.418 13 S N -0.314 115.508 115.700 0.204 0.000 2.368 13 S HA -0.188 4.282 4.470 -0.000 0.000 0.224 13 S C 1.885 176.658 174.600 0.288 0.000 1.029 13 S CA 0.937 59.309 58.200 0.286 0.000 0.988 13 S CB -0.436 62.856 63.200 0.153 0.000 0.838 13 S HN 0.546 nan 8.310 nan 0.000 0.462 14 H N 1.022 120.257 119.070 0.276 0.000 2.319 14 H HA -0.056 4.499 4.556 -0.000 0.000 0.299 14 H C 2.185 177.545 175.328 0.053 0.000 1.092 14 H CA 1.687 57.796 56.048 0.102 0.000 1.302 14 H CB -0.637 29.078 29.762 -0.079 0.000 1.373 14 H HN 0.463 nan 8.280 nan 0.000 0.497 15 H N -0.545 118.642 119.070 0.195 0.000 2.353 15 H HA -0.121 4.435 4.556 -0.000 0.000 0.300 15 H C 2.320 177.619 175.328 -0.048 0.000 1.090 15 H CA 0.956 57.029 56.048 0.043 0.000 1.327 15 H CB -1.030 28.761 29.762 0.049 0.000 1.383 15 H HN 0.289 nan 8.280 nan 0.000 0.508 16 F N 1.234 121.139 119.950 -0.074 0.000 2.095 16 F HA -0.162 4.365 4.527 -0.000 0.000 0.298 16 F C 2.382 177.950 175.800 -0.387 0.000 1.104 16 F CA 1.152 58.944 58.000 -0.347 0.000 1.232 16 F CB -0.463 38.034 39.000 -0.838 0.000 0.987 16 F HN -0.027 nan 8.300 nan 0.000 0.475 17 I N 0.252 120.712 120.570 -0.184 0.000 2.286 17 I HA -0.270 3.900 4.170 -0.000 0.000 0.248 17 I C 2.225 178.055 176.117 -0.478 0.000 1.115 17 I CA 1.551 62.600 61.300 -0.418 0.000 1.392 17 I CB -0.554 37.223 38.000 -0.371 0.000 1.065 17 I HN 0.208 nan 8.210 nan 0.000 0.418 18 E N 0.924 121.004 120.200 -0.201 0.000 2.058 18 E HA -0.244 4.105 4.350 -0.000 0.000 0.194 18 E C 2.377 178.853 176.600 -0.207 0.000 0.997 18 E CA 1.475 57.802 56.400 -0.121 0.000 0.801 18 E CB -0.254 29.415 29.700 -0.052 0.000 0.746 18 E HN 0.529 nan 8.360 nan 0.000 0.450 19 A N 1.406 124.039 122.820 -0.312 0.000 1.877 19 A HA -0.152 4.168 4.320 -0.000 0.000 0.216 19 A C 2.404 179.766 177.584 -0.369 0.000 1.186 19 A CA 1.798 53.639 52.037 -0.327 0.000 0.620 19 A CB -0.832 17.945 19.000 -0.371 0.000 0.822 19 A HN 0.306 nan 8.150 nan 0.000 0.443 20 A N -0.603 121.818 122.820 -0.664 0.000 1.873 20 A HA -0.250 4.069 4.320 -0.000 0.000 0.218 20 A C 1.972 179.512 177.584 -0.074 0.000 1.193 20 A CA 1.902 53.541 52.037 -0.664 0.000 0.629 20 A CB -1.144 17.140 19.000 -1.193 0.000 0.826 20 A HN 0.775 nan 8.150 nan 0.000 0.447 21 H N -1.298 117.694 119.070 -0.131 0.000 2.357 21 H HA -0.078 4.478 4.556 -0.000 0.000 0.301 21 H C 2.310 177.636 175.328 -0.005 0.000 1.082 21 H CA 1.278 57.314 56.048 -0.021 0.000 1.342 21 H CB -0.028 29.728 29.762 -0.010 0.000 1.389 21 H HN 0.484 nan 8.280 nan 0.000 0.511 22 T N 0.016 114.619 114.554 0.082 0.000 2.833 22 T HA -0.186 4.164 4.350 -0.000 0.000 0.269 22 T C 2.319 177.045 174.700 0.042 0.000 1.054 22 T CA 1.377 63.503 62.100 0.043 0.000 1.135 22 T CB -0.282 68.590 68.868 0.006 0.000 0.869 22 T HN 0.480 nan 8.240 nan 0.000 0.466 23 S N 0.827 116.555 115.700 0.046 0.000 2.447 23 S HA 0.136 4.606 4.470 -0.000 0.000 0.233 23 S C 2.005 176.649 174.600 0.074 0.000 1.006 23 S CA 0.953 59.190 58.200 0.061 0.000 0.957 23 S CB -0.801 62.462 63.200 0.106 0.000 0.773 23 S HN 0.772 nan 8.310 nan 0.000 0.507 24 G N 0.857 109.716 108.800 0.097 0.000 2.153 24 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.252 24 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.252 24 G C 0.511 175.452 174.900 0.068 0.000 0.994 24 G CA 0.528 45.673 45.100 0.076 0.000 0.698 24 G HN 0.555 nan 8.290 nan 0.000 0.521 25 E N -1.393 118.867 120.200 0.099 0.000 2.511 25 E HA 0.248 4.598 4.350 -0.000 0.000 0.209 25 E C 0.118 176.635 176.600 -0.138 0.000 0.986 25 E CA 0.282 56.650 56.400 -0.053 0.000 0.974 25 E CB 0.564 30.163 29.700 -0.169 0.000 1.030 25 E HN 0.649 nan 8.360 nan 0.000 0.490 26 Y N 0.134 120.482 120.300 0.079 0.000 2.545 26 Y HA 0.458 5.007 4.550 -0.000 0.000 0.348 26 Y C -0.054 175.954 175.900 0.181 0.000 1.002 26 Y CA -0.969 57.202 58.100 0.118 0.000 1.039 26 Y CB 2.028 40.539 38.460 0.086 0.000 1.271 26 Y HN -0.294 nan 8.280 nan 0.000 0.467 27 Q N 2.356 122.367 119.800 0.351 0.000 2.274 27 Q HA 0.411 4.751 4.340 -0.000 0.000 0.268 27 Q C -1.809 174.380 176.000 0.315 0.000 1.015 27 Q CA -1.116 54.865 55.803 0.297 0.000 0.775 27 Q CB 1.791 30.618 28.738 0.148 0.000 1.256 27 Q HN 0.749 nan 8.270 nan 0.000 0.442 28 L N 5.310 126.795 121.223 0.437 0.000 2.513 28 L HA 0.042 4.382 4.340 -0.000 0.000 0.272 28 L C 0.209 177.191 176.870 0.187 0.000 1.187 28 L CA 0.894 55.859 54.840 0.209 0.000 0.895 28 L CB 1.183 43.260 42.059 0.030 0.000 1.147 28 L HN 0.699 nan 8.230 nan 0.000 0.483 29 V N 1.825 121.841 119.914 0.170 0.000 3.497 29 V HA 0.749 4.869 4.120 -0.000 0.000 0.272 29 V C 0.409 176.657 176.094 0.256 0.000 1.474 29 V CA 0.423 62.844 62.300 0.203 0.000 1.025 29 V CB -0.244 31.712 31.823 0.222 0.000 0.820 29 V HN 0.930 nan 8.190 nan 0.000 0.437 30 A N 0.227 123.194 122.820 0.245 0.000 2.547 30 A HA 0.876 5.196 4.320 -0.000 0.000 0.297 30 A C -1.369 176.460 177.584 0.410 0.000 1.056 30 A CA -0.419 51.870 52.037 0.420 0.000 0.688 30 A CB 1.797 21.098 19.000 0.501 0.000 1.282 30 A HN 0.315 nan 8.150 nan 0.000 0.400 31 I N 1.766 122.601 120.570 0.442 0.000 2.533 31 I HA 0.356 4.525 4.170 -0.000 0.000 0.290 31 I C -1.221 174.918 176.117 0.037 0.000 1.056 31 I CA -0.583 60.831 61.300 0.190 0.000 1.057 31 I CB 2.155 40.263 38.000 0.180 0.000 1.240 31 I HN 0.783 nan 8.210 nan 0.000 0.423 32 Y N 6.265 126.221 120.300 -0.574 0.000 2.387 32 Y HA 0.725 5.275 4.550 -0.000 0.000 0.336 32 Y C -0.377 175.277 175.900 -0.410 0.000 1.067 32 Y CA -0.208 57.489 58.100 -0.671 0.000 1.114 32 Y CB 1.710 39.289 38.460 -1.468 0.000 1.208 32 Y HN 0.530 nan 8.280 nan 0.000 0.458 33 S N 5.124 120.019 115.700 -1.341 0.000 2.537 33 S HA 0.296 4.765 4.470 -0.000 0.000 0.270 33 S C 0.436 174.360 174.600 -1.128 0.000 1.142 33 S CA -0.831 56.707 58.200 -1.103 0.000 0.870 33 S CB 1.580 64.484 63.200 -0.493 0.000 1.112 33 S HN 0.983 nan 8.310 nan 0.000 0.466 34 R N 1.471 121.572 120.500 -0.665 0.000 2.105 34 R HA -0.003 4.337 4.340 -0.000 0.000 0.239 34 R C -0.208 175.969 176.300 -0.205 0.000 1.135 34 R CA 1.203 57.130 56.100 -0.288 0.000 0.967 34 R CB -0.057 30.185 30.300 -0.095 0.000 0.861 34 R HN 0.373 nan 8.270 nan 0.000 0.442 35 K N 1.806 122.085 120.400 -0.202 0.000 2.339 35 K HA 0.100 4.420 4.320 -0.000 0.000 0.264 35 K C 0.449 176.960 176.600 -0.148 0.000 0.986 35 K CA -0.378 55.831 56.287 -0.132 0.000 0.866 35 K CB 1.902 34.349 32.500 -0.088 0.000 1.103 35 K HN 0.071 nan 8.250 nan 0.000 0.441 36 L N 1.316 122.469 121.223 -0.118 0.000 2.599 36 L HA 0.088 4.428 4.340 -0.000 0.000 0.230 36 L C 1.313 178.148 176.870 -0.059 0.000 1.141 36 L CA 0.939 55.715 54.840 -0.107 0.000 0.877 36 L CB -0.825 41.176 42.059 -0.096 0.000 1.009 36 L HN 0.564 nan 8.230 nan 0.000 0.447 37 E N -0.033 120.139 120.200 -0.046 0.000 2.110 37 E HA -0.171 4.179 4.350 -0.000 0.000 0.193 37 E C 1.595 178.189 176.600 -0.011 0.000 0.988 37 E CA 1.560 57.947 56.400 -0.022 0.000 0.804 37 E CB -0.945 28.744 29.700 -0.018 0.000 0.745 37 E HN 0.511 nan 8.360 nan 0.000 0.458 38 T N 1.192 115.726 114.554 -0.033 0.000 2.777 38 T HA -0.108 4.242 4.350 -0.000 0.000 0.266 38 T C 2.124 176.827 174.700 0.005 0.000 1.040 38 T CA 1.331 63.418 62.100 -0.021 0.000 1.141 38 T CB -0.308 68.519 68.868 -0.069 0.000 0.868 38 T HN 0.373 nan 8.240 nan 0.000 0.444 39 A N 1.545 124.336 122.820 -0.049 0.000 1.902 39 A HA 0.147 4.466 4.320 -0.000 0.000 0.217 39 A C 2.657 180.303 177.584 0.103 0.000 1.181 39 A CA 1.856 53.888 52.037 -0.008 0.000 0.623 39 A CB -1.150 17.798 19.000 -0.088 0.000 0.818 39 A HN 0.505 nan 8.150 nan 0.000 0.443 40 A N -0.997 121.856 122.820 0.056 0.000 1.877 40 A HA -0.101 4.219 4.320 -0.000 0.000 0.216 40 A C 2.324 179.960 177.584 0.087 0.000 1.186 40 A CA 2.364 54.439 52.037 0.064 0.000 0.620 40 A CB -1.354 17.661 19.000 0.025 0.000 0.822 40 A HN 0.429 nan 8.150 nan 0.000 0.443 41 T N -0.882 113.722 114.554 0.084 0.000 2.708 41 T HA -0.147 4.203 4.350 -0.000 0.000 0.266 41 T C 1.627 176.407 174.700 0.134 0.000 1.037 41 T CA 1.629 63.778 62.100 0.083 0.000 1.146 41 T CB -0.412 68.500 68.868 0.073 0.000 0.865 41 T HN 0.478 nan 8.240 nan 0.000 0.435 42 F N 1.939 121.923 119.950 0.056 0.000 2.134 42 F HA 0.016 4.543 4.527 -0.000 0.000 0.299 42 F C 2.328 178.250 175.800 0.202 0.000 1.097 42 F CA 1.160 59.231 58.000 0.118 0.000 1.264 42 F CB -0.319 38.700 39.000 0.031 0.000 1.001 42 F HN 0.135 nan 8.300 nan 0.000 0.479 43 A N -0.572 122.444 122.820 0.327 0.000 2.169 43 A HA 0.002 4.322 4.320 -0.000 0.000 0.212 43 A C 2.204 179.866 177.584 0.130 0.000 1.153 43 A CA 0.949 53.189 52.037 0.339 0.000 0.756 43 A CB -1.157 18.054 19.000 0.352 0.000 0.813 43 A HN 0.494 nan 8.150 nan 0.000 0.471 44 S N 1.639 117.348 115.700 0.015 0.000 2.387 44 S HA -0.296 4.174 4.470 -0.000 0.000 0.230 44 S C 1.989 176.518 174.600 -0.119 0.000 1.035 44 S CA 1.408 59.588 58.200 -0.033 0.000 1.014 44 S CB -0.623 62.553 63.200 -0.039 0.000 0.836 44 S HN 0.801 nan 8.310 nan 0.000 0.466 45 R N -0.131 120.183 120.500 -0.310 0.000 2.235 45 R HA 0.061 4.401 4.340 -0.000 0.000 0.213 45 R C -0.232 175.840 176.300 -0.380 0.000 1.059 45 R CA 0.426 56.268 56.100 -0.430 0.000 0.997 45 R CB -0.492 29.402 30.300 -0.677 0.000 0.884 45 R HN 0.481 nan 8.270 nan 0.000 0.462 46 Y N 0.968 121.280 120.300 0.019 0.000 2.453 46 Y HA 0.385 4.935 4.550 -0.000 0.000 0.326 46 Y C 0.069 176.005 175.900 0.061 0.000 1.186 46 Y CA -1.310 56.832 58.100 0.070 0.000 1.200 46 Y CB 1.043 39.584 38.460 0.135 0.000 1.247 46 Y HN -0.121 nan 8.280 nan 0.000 0.482 47 Q N 1.576 121.515 119.800 0.232 0.000 2.282 47 Q HA 0.382 4.722 4.340 -0.000 0.000 0.260 47 Q C -0.560 175.519 176.000 0.132 0.000 0.964 47 Q CA -0.550 55.332 55.803 0.131 0.000 0.880 47 Q CB 0.751 29.537 28.738 0.079 0.000 1.286 47 Q HN 0.571 nan 8.270 nan 0.000 0.445 48 N N 1.539 120.302 118.700 0.106 0.000 2.746 48 N HA -0.150 4.590 4.740 -0.000 0.000 0.250 48 N C -1.227 174.359 175.510 0.128 0.000 1.055 48 N CA 0.547 53.657 53.050 0.099 0.000 0.699 48 N CB -0.782 37.755 38.487 0.084 0.000 0.919 48 N HN 0.431 nan 8.380 nan 0.000 0.548 49 I N 0.767 121.424 120.570 0.145 0.000 2.331 49 I HA 0.147 4.316 4.170 -0.000 0.000 0.292 49 I C 1.149 177.351 176.117 0.142 0.000 0.998 49 I CA -0.245 61.162 61.300 0.178 0.000 1.267 49 I CB 1.136 39.274 38.000 0.230 0.000 1.386 49 I HN 0.014 nan 8.210 nan 0.000 0.476 50 Q N 5.857 125.764 119.800 0.178 0.000 2.293 50 Q HA 0.389 4.729 4.340 -0.000 0.000 0.263 50 Q C -0.850 175.191 176.000 0.069 0.000 1.002 50 Q CA -0.219 55.639 55.803 0.092 0.000 0.910 50 Q CB 1.190 30.072 28.738 0.240 0.000 1.185 50 Q HN 0.465 nan 8.270 nan 0.000 0.401 51 L N 3.605 124.741 121.223 -0.144 0.000 2.307 51 L HA 0.530 4.870 4.340 -0.000 0.000 0.282 51 L C -0.668 176.002 176.870 -0.335 0.000 1.051 51 L CA -0.457 54.331 54.840 -0.088 0.000 0.804 51 L CB 0.525 42.554 42.059 -0.050 0.000 1.197 51 L HN 0.482 nan 8.230 nan 0.000 0.431 52 F N 0.712 120.696 119.950 0.057 0.000 2.556 52 F HA 0.257 4.784 4.527 -0.000 0.000 0.314 52 F C 0.276 176.041 175.800 -0.058 0.000 1.106 52 F CA -0.861 57.189 58.000 0.082 0.000 0.911 52 F CB 1.799 40.950 39.000 0.253 0.000 1.190 52 F HN 0.528 nan 8.300 nan 0.000 0.448 53 D N -0.200 120.285 120.400 0.141 0.000 2.479 53 D HA 0.066 4.705 4.640 -0.000 0.000 0.218 53 D C -0.336 176.110 176.300 0.242 0.000 1.177 53 D CA 0.068 54.078 54.000 0.017 0.000 0.830 53 D CB 0.237 40.997 40.800 -0.067 0.000 1.014 53 D HN 0.207 nan 8.370 nan 0.000 0.503 54 Q N 1.062 121.071 119.800 0.348 0.000 2.413 54 Q HA 0.223 4.562 4.340 -0.000 0.000 0.258 54 Q C 0.753 176.860 176.000 0.177 0.000 1.037 54 Q CA -0.537 55.419 55.803 0.255 0.000 0.764 54 Q CB 2.266 31.134 28.738 0.217 0.000 1.217 54 Q HN 0.115 nan 8.270 nan 0.000 0.490 55 L N 2.627 123.833 121.223 -0.029 0.000 2.017 55 L HA -0.191 4.149 4.340 -0.000 0.000 0.208 55 L C 1.912 178.535 176.870 -0.412 0.000 1.073 55 L CA 2.139 56.649 54.840 -0.549 0.000 0.745 55 L CB -0.016 41.655 42.059 -0.646 0.000 0.894 55 L HN 0.553 nan 8.230 nan 0.000 0.432 56 E N -0.965 119.166 120.200 -0.114 0.000 2.150 56 E HA -0.131 4.219 4.350 -0.000 0.000 0.193 56 E C 2.085 178.682 176.600 -0.005 0.000 0.985 56 E CA 1.322 57.733 56.400 0.019 0.000 0.814 56 E CB -0.244 29.488 29.700 0.052 0.000 0.752 56 E HN 0.368 nan 8.360 nan 0.000 0.466 57 V N 0.698 120.618 119.914 0.011 0.000 2.307 57 V HA -0.208 3.912 4.120 -0.000 0.000 0.245 57 V C 2.120 178.122 176.094 -0.153 0.000 1.045 57 V CA 1.847 64.171 62.300 0.041 0.000 1.024 57 V CB -0.754 31.196 31.823 0.210 0.000 0.651 57 V HN 0.320 nan 8.190 nan 0.000 0.449 58 F N 0.910 120.542 119.950 -0.530 0.000 2.065 58 F HA -0.256 4.270 4.527 -0.000 0.000 0.298 58 F C 2.050 177.581 175.800 -0.449 0.000 1.112 58 F CA 1.918 59.336 58.000 -0.970 0.000 1.212 58 F CB -0.501 38.030 39.000 -0.782 0.000 0.975 58 F HN 0.148 nan 8.300 nan 0.000 0.476 59 F N 0.821 120.606 119.950 -0.275 0.000 2.293 59 F HA -0.058 4.468 4.527 -0.000 0.000 0.300 59 F C 2.174 177.680 175.800 -0.489 0.000 1.086 59 F CA 1.252 59.025 58.000 -0.377 0.000 1.375 59 F CB -1.015 37.876 39.000 -0.181 0.000 1.045 59 F HN -0.010 nan 8.300 nan 0.000 0.516 60 K N -0.422 119.865 120.400 -0.189 0.000 2.444 60 K HA 0.105 4.425 4.320 -0.000 0.000 0.193 60 K C 0.898 177.336 176.600 -0.269 0.000 1.024 60 K CA -0.008 56.157 56.287 -0.203 0.000 1.077 60 K CB 0.097 32.540 32.500 -0.094 0.000 0.833 60 K HN 0.043 nan 8.250 nan 0.000 0.517 61 S N 0.816 116.272 115.700 -0.407 0.000 2.634 61 S HA 0.012 4.482 4.470 -0.000 0.000 0.261 61 S C 0.713 175.059 174.600 -0.424 0.000 1.271 61 S CA -0.541 57.470 58.200 -0.314 0.000 0.985 61 S CB 1.063 64.112 63.200 -0.252 0.000 0.968 61 S HN 0.330 nan 8.310 nan 0.000 0.568 62 S N 1.135 116.735 115.700 -0.167 0.000 3.149 62 S HA 0.331 4.801 4.470 -0.000 0.000 0.228 62 S C -0.194 174.390 174.600 -0.026 0.000 1.393 62 S CA -0.764 57.366 58.200 -0.116 0.000 1.224 62 S CB -1.195 62.003 63.200 -0.003 0.000 1.112 62 S HN 0.496 nan 8.310 nan 0.000 0.502 63 F N -0.862 119.055 119.950 -0.056 0.000 2.572 63 F HA 0.720 5.246 4.527 -0.000 0.000 0.342 63 F C 0.505 176.292 175.800 -0.021 0.000 1.064 63 F CA -1.570 56.418 58.000 -0.019 0.000 1.008 63 F CB 0.532 39.519 39.000 -0.022 0.000 1.303 63 F HN -0.081 nan 8.300 nan 0.000 0.492 64 D N 0.299 120.918 120.400 0.364 0.000 2.323 64 D HA 0.143 4.783 4.640 -0.000 0.000 0.218 64 D C 0.107 176.607 176.300 0.333 0.000 0.973 64 D CA 1.137 55.284 54.000 0.245 0.000 0.890 64 D CB 0.746 41.697 40.800 0.252 0.000 1.011 64 D HN 0.547 nan 8.370 nan 0.000 0.499 65 L N -1.827 119.691 121.223 0.492 0.000 2.466 65 L HA 0.649 4.989 4.340 -0.000 0.000 0.258 65 L C -1.393 175.680 176.870 0.339 0.000 0.973 65 L CA -0.990 54.108 54.840 0.431 0.000 0.826 65 L CB 2.886 45.224 42.059 0.464 0.000 1.372 65 L HN -0.292 nan 8.230 nan 0.000 0.409 66 V N 2.509 122.588 119.914 0.275 0.000 2.555 66 V HA 0.512 4.631 4.120 -0.000 0.000 0.302 66 V C -1.449 174.720 176.094 0.125 0.000 1.038 66 V CA -0.348 62.039 62.300 0.145 0.000 0.887 66 V CB 1.787 33.778 31.823 0.281 0.000 0.991 66 V HN 0.789 nan 8.190 nan 0.000 0.434 67 Y N 7.065 127.308 120.300 -0.096 0.000 2.341 67 Y HA 0.666 5.216 4.550 -0.000 0.000 0.340 67 Y C -0.286 175.485 175.900 -0.214 0.000 0.997 67 Y CA -0.861 57.061 58.100 -0.297 0.000 1.149 67 Y CB 1.142 39.159 38.460 -0.739 0.000 1.171 67 Y HN 0.586 nan 8.280 nan 0.000 0.494 68 I N 6.849 126.977 120.570 -0.735 0.000 2.355 68 I HA 0.462 4.631 4.170 -0.000 0.000 0.288 68 I C -0.075 175.575 176.117 -0.778 0.000 0.999 68 I CA -0.642 60.311 61.300 -0.578 0.000 1.163 68 I CB 1.586 39.367 38.000 -0.364 0.000 1.316 68 I HN 0.847 nan 8.210 nan 0.000 0.454 69 A N 4.334 126.836 122.820 -0.532 0.000 2.610 69 A HA 0.352 4.672 4.320 -0.000 0.000 0.290 69 A C 0.555 178.105 177.584 -0.056 0.000 1.001 69 A CA -0.370 51.489 52.037 -0.295 0.000 1.004 69 A CB 0.001 18.826 19.000 -0.293 0.000 1.220 69 A HN 0.672 nan 8.150 nan 0.000 0.507 70 S N 0.165 115.872 115.700 0.013 0.000 2.596 70 S HA 0.488 4.958 4.470 -0.000 0.000 0.260 70 S C -2.612 172.044 174.600 0.093 0.000 1.336 70 S CA -0.928 57.309 58.200 0.062 0.000 0.993 70 S CB -0.247 63.007 63.200 0.090 0.000 0.923 70 S HN 0.193 nan 8.310 nan 0.000 0.567 71 P HA 0.174 nan 4.420 nan 0.000 0.267 71 P C 0.564 177.691 177.300 -0.289 0.000 1.200 71 P CA -0.062 62.985 63.100 -0.089 0.000 0.772 71 P CB 0.231 31.898 31.700 -0.056 0.000 0.855 72 N N 1.814 120.248 118.700 -0.444 0.000 2.184 72 N HA -0.228 4.512 4.740 -0.000 0.000 0.190 72 N C 1.409 176.675 175.510 -0.406 0.000 1.011 72 N CA 2.165 54.794 53.050 -0.702 0.000 0.867 72 N CB -0.363 37.929 38.487 -0.325 0.000 0.993 72 N HN 0.390 nan 8.380 nan 0.000 0.433 73 S N -0.907 114.678 115.700 -0.191 0.000 2.447 73 S HA -0.032 4.438 4.470 -0.000 0.000 0.233 73 S C 1.701 176.296 174.600 -0.008 0.000 1.006 73 S CA 0.646 58.803 58.200 -0.073 0.000 0.957 73 S CB -0.275 62.900 63.200 -0.041 0.000 0.773 73 S HN 0.376 nan 8.310 nan 0.000 0.507 74 L N -0.105 121.118 121.223 -0.000 0.000 2.616 74 L HA 0.294 4.634 4.340 -0.000 0.000 0.229 74 L C 2.307 179.279 176.870 0.171 0.000 1.110 74 L CA 0.125 55.015 54.840 0.083 0.000 0.884 74 L CB -0.469 41.636 42.059 0.076 0.000 1.115 74 L HN 0.359 nan 8.230 nan 0.000 0.481 75 H N -0.411 118.681 119.070 0.037 0.000 2.319 75 H HA -0.263 4.293 4.556 -0.000 0.000 0.297 75 H C 2.129 177.483 175.328 0.044 0.000 1.097 75 H CA 1.964 58.028 56.048 0.026 0.000 1.285 75 H CB 0.010 29.786 29.762 0.023 0.000 1.368 75 H HN 0.272 nan 8.280 nan 0.000 0.495 76 F N 1.421 121.427 119.950 0.094 0.000 2.069 76 F HA -0.209 4.318 4.527 -0.000 0.000 0.298 76 F C 2.558 178.348 175.800 -0.016 0.000 1.113 76 F CA 1.302 59.312 58.000 0.017 0.000 1.214 76 F CB -0.508 38.490 39.000 -0.004 0.000 0.978 76 F HN 0.071 nan 8.300 nan 0.000 0.474 77 A N -0.241 122.544 122.820 -0.059 0.000 1.930 77 A HA -0.184 4.136 4.320 -0.000 0.000 0.217 77 A C 2.138 179.621 177.584 -0.169 0.000 1.175 77 A CA 1.679 53.621 52.037 -0.158 0.000 0.627 77 A CB -0.757 18.256 19.000 0.021 0.000 0.815 77 A HN 0.620 nan 8.150 nan 0.000 0.443 78 Q N -0.735 119.029 119.800 -0.061 0.000 2.049 78 Q HA -0.027 4.313 4.340 -0.000 0.000 0.198 78 Q C 2.465 178.307 176.000 -0.263 0.000 0.971 78 Q CA 1.220 57.029 55.803 0.009 0.000 0.833 78 Q CB -0.345 28.478 28.738 0.141 0.000 0.896 78 Q HN 0.659 nan 8.270 nan 0.000 0.434 79 A N 1.486 124.157 122.820 -0.249 0.000 1.933 79 A HA -0.218 4.102 4.320 -0.000 0.000 0.218 79 A C 2.007 179.326 177.584 -0.440 0.000 1.175 79 A CA 1.536 53.382 52.037 -0.319 0.000 0.628 79 A CB -0.380 18.494 19.000 -0.210 0.000 0.814 79 A HN 0.175 nan 8.150 nan 0.000 0.444 80 K N -0.420 119.665 120.400 -0.526 0.000 2.057 80 K HA -0.072 4.248 4.320 -0.000 0.000 0.206 80 K C 2.204 178.531 176.600 -0.455 0.000 1.050 80 K CA 1.119 57.085 56.287 -0.536 0.000 0.935 80 K CB -0.302 31.760 32.500 -0.730 0.000 0.715 80 K HN 0.378 nan 8.250 nan 0.000 0.439 81 A N 1.050 123.584 122.820 -0.476 0.000 1.902 81 A HA -0.117 4.203 4.320 -0.000 0.000 0.217 81 A C 2.288 179.419 177.584 -0.756 0.000 1.181 81 A CA 1.876 53.627 52.037 -0.476 0.000 0.623 81 A CB -0.714 18.119 19.000 -0.277 0.000 0.818 81 A HN 0.467 nan 8.150 nan 0.000 0.443 82 A N -0.128 121.979 122.820 -1.189 0.000 1.877 82 A HA -0.052 4.268 4.320 -0.000 0.000 0.216 82 A C 2.158 179.429 177.584 -0.521 0.000 1.186 82 A CA 1.559 52.956 52.037 -1.066 0.000 0.620 82 A CB -0.660 17.809 19.000 -0.884 0.000 0.822 82 A HN 0.477 nan 8.150 nan 0.000 0.443 83 L N -0.428 120.540 121.223 -0.426 0.000 2.093 83 L HA -0.137 4.203 4.340 -0.000 0.000 0.208 83 L C 2.717 179.417 176.870 -0.282 0.000 1.085 83 L CA 1.371 56.024 54.840 -0.312 0.000 0.755 83 L CB -0.449 41.443 42.059 -0.278 0.000 0.904 83 L HN 0.277 nan 8.230 nan 0.000 0.435 84 S N -0.055 115.471 115.700 -0.291 0.000 2.419 84 S HA -0.082 4.388 4.470 -0.000 0.000 0.233 84 S C 1.858 176.332 174.600 -0.209 0.000 1.016 84 S CA 1.108 59.171 58.200 -0.227 0.000 0.974 84 S CB -0.174 62.900 63.200 -0.209 0.000 0.786 84 S HN 0.487 nan 8.310 nan 0.000 0.492 85 A N 0.116 122.787 122.820 -0.248 0.000 2.307 85 A HA 0.544 4.864 4.320 -0.000 0.000 0.218 85 A C 1.448 178.886 177.584 -0.244 0.000 1.228 85 A CA 0.515 52.422 52.037 -0.218 0.000 0.857 85 A CB -0.581 18.299 19.000 -0.200 0.000 0.897 85 A HN 0.778 nan 8.150 nan 0.000 0.495 86 G N -0.273 108.373 108.800 -0.255 0.000 2.137 86 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.237 86 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.237 86 G C -0.123 174.576 174.900 -0.336 0.000 1.002 86 G CA 0.226 45.164 45.100 -0.270 0.000 0.702 86 G HN 0.363 nan 8.290 nan 0.000 0.515 87 K N 1.165 121.373 120.400 -0.319 0.000 2.185 87 K HA 0.412 4.732 4.320 -0.000 0.000 0.269 87 K C 0.483 176.945 176.600 -0.229 0.000 0.987 87 K CA -0.792 55.334 56.287 -0.269 0.000 0.865 87 K CB 0.785 33.204 32.500 -0.134 0.000 1.090 87 K HN 0.420 nan 8.250 nan 0.000 0.450 88 H N 0.653 119.733 119.070 0.017 0.000 2.852 88 H HA 0.139 4.694 4.556 -0.000 0.000 0.362 88 H C -0.021 175.326 175.328 0.030 0.000 1.122 88 H CA -0.005 56.059 56.048 0.027 0.000 1.419 88 H CB 0.602 30.458 29.762 0.158 0.000 1.401 88 H HN 0.084 nan 8.280 nan 0.000 0.609 89 V N 4.196 124.159 119.914 0.082 0.000 2.638 89 V HA 0.262 4.381 4.120 -0.000 0.000 0.306 89 V C 0.182 176.297 176.094 0.035 0.000 1.052 89 V CA -0.618 61.696 62.300 0.023 0.000 0.885 89 V CB 2.001 33.774 31.823 -0.084 0.000 0.999 89 V HN 0.516 nan 8.190 nan 0.000 0.424 90 I N 5.444 126.044 120.570 0.051 0.000 2.355 90 I HA 0.433 4.603 4.170 -0.000 0.000 0.288 90 I C -0.570 175.463 176.117 -0.140 0.000 0.999 90 I CA -0.296 61.008 61.300 0.007 0.000 1.163 90 I CB 1.451 39.482 38.000 0.051 0.000 1.316 90 I HN 0.338 nan 8.210 nan 0.000 0.454 91 L N 5.614 126.773 121.223 -0.107 0.000 2.275 91 L HA 0.351 4.691 4.340 -0.000 0.000 0.288 91 L C 0.339 177.093 176.870 -0.193 0.000 1.046 91 L CA -0.609 54.070 54.840 -0.269 0.000 0.805 91 L CB 1.257 43.221 42.059 -0.158 0.000 1.193 91 L HN 0.509 nan 8.230 nan 0.000 0.426 92 E N 3.331 123.333 120.200 -0.330 0.000 2.398 92 E HA 0.048 4.398 4.350 -0.000 0.000 0.263 92 E C -0.629 176.011 176.600 0.066 0.000 1.046 92 E CA -0.229 56.121 56.400 -0.084 0.000 0.908 92 E CB 0.639 30.260 29.700 -0.133 0.000 0.963 92 E HN 0.347 nan 8.360 nan 0.000 0.431 93 K N 4.273 124.719 120.400 0.077 0.000 2.355 93 K HA 0.325 4.645 4.320 -0.000 0.000 0.270 93 K C -2.140 174.512 176.600 0.087 0.000 1.003 93 K CA -1.353 54.974 56.287 0.068 0.000 0.957 93 K CB -0.229 32.249 32.500 -0.037 0.000 0.939 93 K HN 0.259 nan 8.250 nan 0.000 0.482 94 P HA 0.030 nan 4.420 nan 0.000 0.276 94 P C -0.066 177.340 177.300 0.176 0.000 1.235 94 P CA -0.364 62.821 63.100 0.141 0.000 0.772 94 P CB 1.543 33.312 31.700 0.115 0.000 0.871 95 A N 4.145 127.042 122.820 0.128 0.000 1.917 95 A HA -0.031 4.289 4.320 -0.000 0.000 0.219 95 A C 1.122 178.793 177.584 0.146 0.000 1.182 95 A CA 2.256 54.346 52.037 0.087 0.000 0.633 95 A CB -0.932 17.997 19.000 -0.119 0.000 0.819 95 A HN 0.583 nan 8.150 nan 0.000 0.448 96 V N -4.641 115.188 119.914 -0.141 0.000 3.181 96 V HA 0.681 4.801 4.120 -0.000 0.000 0.308 96 V C 0.522 176.541 176.094 -0.126 0.000 1.214 96 V CA 0.094 62.327 62.300 -0.112 0.000 1.053 96 V CB 1.546 33.267 31.823 -0.170 0.000 1.069 96 V HN 0.545 nan 8.190 nan 0.000 0.441 97 S N -0.482 115.168 115.700 -0.082 0.000 2.524 97 S HA 0.286 4.756 4.470 -0.000 0.000 0.215 97 S C 0.337 174.931 174.600 -0.010 0.000 0.986 97 S CA 0.269 58.451 58.200 -0.031 0.000 0.911 97 S CB -0.426 62.758 63.200 -0.026 0.000 0.805 97 S HN 1.239 nan 8.310 nan 0.000 0.501 98 Q N -0.418 119.313 119.800 -0.116 0.000 2.320 98 Q HA 0.403 4.743 4.340 -0.000 0.000 0.272 98 Q C -2.922 172.893 176.000 -0.309 0.000 1.023 98 Q CA -2.039 53.633 55.803 -0.219 0.000 0.855 98 Q CB 1.418 30.012 28.738 -0.239 0.000 1.367 98 Q HN -0.074 nan 8.270 nan 0.000 0.406 99 P HA -0.242 nan 4.420 nan 0.000 0.216 99 P C 1.202 178.306 177.300 -0.328 0.000 1.150 99 P CA 1.357 64.266 63.100 -0.319 0.000 0.837 99 P CB 0.389 31.988 31.700 -0.168 0.000 0.786 100 Q N 0.856 120.551 119.800 -0.174 0.000 2.170 100 Q HA -0.175 4.165 4.340 -0.000 0.000 0.203 100 Q C 2.109 178.046 176.000 -0.104 0.000 0.976 100 Q CA 1.641 57.442 55.803 -0.003 0.000 0.858 100 Q CB -0.816 27.896 28.738 -0.043 0.000 0.907 100 Q HN 0.324 nan 8.270 nan 0.000 0.433 101 E N -0.881 119.174 120.200 -0.242 0.000 2.118 101 E HA -0.213 4.137 4.350 -0.000 0.000 0.195 101 E C 1.575 178.187 176.600 0.019 0.000 0.992 101 E CA 1.019 57.261 56.400 -0.263 0.000 0.804 101 E CB -0.447 29.049 29.700 -0.339 0.000 0.741 101 E HN 0.554 nan 8.360 nan 0.000 0.458 102 W N 0.548 121.637 121.300 -0.353 0.000 2.355 102 W HA -0.239 4.421 4.660 -0.000 0.000 0.309 102 W C 1.471 177.817 176.519 -0.288 0.000 1.206 102 W CA 1.111 58.217 57.345 -0.398 0.000 1.284 102 W CB -0.197 28.860 29.460 -0.672 0.000 1.145 102 W HN 0.065 nan 8.180 nan 0.000 0.502 103 F N 1.606 121.559 119.950 0.005 0.000 2.171 103 F HA -0.201 4.326 4.527 -0.000 0.000 0.300 103 F C 2.162 177.899 175.800 -0.106 0.000 1.090 103 F CA 1.515 59.456 58.000 -0.099 0.000 1.293 103 F CB -1.465 37.517 39.000 -0.030 0.000 1.013 103 F HN -0.170 nan 8.300 nan 0.000 0.486 104 D N 0.210 120.674 120.400 0.107 0.000 2.144 104 D HA -0.102 4.538 4.640 -0.000 0.000 0.200 104 D C 2.509 178.849 176.300 0.067 0.000 0.978 104 D CA 0.912 54.983 54.000 0.119 0.000 0.833 104 D CB -0.483 40.433 40.800 0.194 0.000 0.961 104 D HN 0.230 nan 8.370 nan 0.000 0.470 105 L N 0.412 121.646 121.223 0.019 0.000 2.093 105 L HA -0.106 4.234 4.340 -0.000 0.000 0.208 105 L C 2.465 179.170 176.870 -0.275 0.000 1.085 105 L CA 0.612 55.356 54.840 -0.160 0.000 0.755 105 L CB -0.253 41.679 42.059 -0.210 0.000 0.904 105 L HN 0.019 nan 8.230 nan 0.000 0.435 106 I N -0.683 119.669 120.570 -0.363 0.000 2.208 106 I HA -0.305 3.865 4.170 -0.000 0.000 0.245 106 I C 2.717 178.739 176.117 -0.158 0.000 1.097 106 I CA 1.061 62.174 61.300 -0.312 0.000 1.363 106 I CB -0.309 37.503 38.000 -0.314 0.000 1.051 106 I HN 0.364 nan 8.210 nan 0.000 0.413 107 Q N 0.237 119.975 119.800 -0.102 0.000 2.050 107 Q HA -0.167 4.172 4.340 -0.000 0.000 0.202 107 Q C 2.321 178.266 176.000 -0.092 0.000 0.980 107 Q CA 2.121 57.882 55.803 -0.070 0.000 0.840 107 Q CB -0.915 27.802 28.738 -0.035 0.000 0.898 107 Q HN 0.494 nan 8.270 nan 0.000 0.424 108 T N 1.542 116.029 114.554 -0.112 0.000 2.708 108 T HA -0.111 4.239 4.350 -0.000 0.000 0.266 108 T C 1.912 176.517 174.700 -0.159 0.000 1.037 108 T CA 1.530 63.546 62.100 -0.140 0.000 1.146 108 T CB -0.336 68.427 68.868 -0.176 0.000 0.865 108 T HN 0.425 nan 8.240 nan 0.000 0.435 109 A N 1.758 124.474 122.820 -0.174 0.000 1.883 109 A HA -0.187 4.133 4.320 -0.000 0.000 0.217 109 A C 2.226 179.720 177.584 -0.150 0.000 1.186 109 A CA 1.827 53.762 52.037 -0.170 0.000 0.624 109 A CB -0.633 18.270 19.000 -0.161 0.000 0.822 109 A HN 0.594 nan 8.150 nan 0.000 0.444 110 E N -0.550 119.580 120.200 -0.117 0.000 2.051 110 E HA -0.222 4.128 4.350 -0.000 0.000 0.192 110 E C 2.123 178.660 176.600 -0.104 0.000 0.991 110 E CA 1.375 57.716 56.400 -0.097 0.000 0.799 110 E CB -0.178 29.483 29.700 -0.065 0.000 0.748 110 E HN 0.656 nan 8.360 nan 0.000 0.449 111 K N 0.785 121.124 120.400 -0.101 0.000 2.074 111 K HA -0.147 4.173 4.320 -0.000 0.000 0.209 111 K C 1.315 177.848 176.600 -0.111 0.000 1.048 111 K CA 1.315 57.544 56.287 -0.096 0.000 0.926 111 K CB 0.058 32.504 32.500 -0.091 0.000 0.713 111 K HN 0.056 nan 8.250 nan 0.000 0.444 112 N N 0.996 119.614 118.700 -0.136 0.000 2.270 112 N HA -0.063 4.677 4.740 -0.000 0.000 0.198 112 N C -0.371 175.039 175.510 -0.167 0.000 1.117 112 N CA 0.134 53.093 53.050 -0.151 0.000 0.845 112 N CB 0.292 38.675 38.487 -0.174 0.000 0.980 112 N HN 0.218 nan 8.380 nan 0.000 0.486 113 N N 0.555 119.154 118.700 -0.169 0.000 2.740 113 N HA -0.171 4.569 4.740 -0.000 0.000 0.248 113 N C -1.425 173.937 175.510 -0.247 0.000 1.062 113 N CA 0.371 53.302 53.050 -0.199 0.000 0.704 113 N CB -1.697 36.698 38.487 -0.153 0.000 0.968 113 N HN 0.217 nan 8.380 nan 0.000 0.547 114 C N -0.001 119.142 119.300 -0.261 0.000 2.667 114 C HA 0.660 5.120 4.460 -0.000 0.000 0.323 114 C C 0.201 175.032 174.990 -0.266 0.000 1.214 114 C CA -0.903 58.003 59.018 -0.186 0.000 1.721 114 C CB 0.738 28.360 27.740 -0.198 0.000 2.275 114 C HN 0.294 nan 8.230 nan 0.000 0.491 115 F N 1.859 121.819 119.950 0.017 0.000 2.385 115 F HA 0.604 5.131 4.527 -0.000 0.000 0.336 115 F C 0.219 175.737 175.800 -0.471 0.000 1.100 115 F CA -0.405 57.313 58.000 -0.469 0.000 1.116 115 F CB 0.766 39.205 39.000 -0.936 0.000 1.166 115 F HN 0.341 nan 8.300 nan 0.000 0.511 116 I N 3.569 124.019 120.570 -0.200 0.000 2.406 116 I HA 0.560 4.730 4.170 -0.000 0.000 0.290 116 I C -1.668 174.376 176.117 -0.122 0.000 0.999 116 I CA -0.336 60.822 61.300 -0.236 0.000 1.124 116 I CB 0.507 38.363 38.000 -0.240 0.000 1.289 116 I HN 0.300 nan 8.210 nan 0.000 0.441 117 F N 5.103 125.213 119.950 0.267 0.000 2.551 117 F HA 0.506 5.033 4.527 -0.000 0.000 0.316 117 F C -0.004 175.926 175.800 0.216 0.000 1.089 117 F CA -0.828 57.319 58.000 0.245 0.000 0.915 117 F CB 1.544 40.291 39.000 -0.422 0.000 1.186 117 F HN 0.396 nan 8.300 nan 0.000 0.456 118 E N 1.396 121.885 120.200 0.481 0.000 2.200 118 E HA 0.595 4.945 4.350 -0.000 0.000 0.283 118 E C -0.556 176.189 176.600 0.243 0.000 1.015 118 E CA -0.720 55.809 56.400 0.215 0.000 0.819 118 E CB 1.261 30.968 29.700 0.012 0.000 1.081 118 E HN 0.770 nan 8.360 nan 0.000 0.397 119 A N 4.253 127.203 122.820 0.216 0.000 3.030 119 A HA 0.332 4.652 4.320 -0.000 0.000 0.273 119 A C 0.226 177.898 177.584 0.148 0.000 1.841 119 A CA 0.246 52.492 52.037 0.348 0.000 1.479 119 A CB -0.551 18.677 19.000 0.381 0.000 1.048 119 A HN 0.532 nan 8.150 nan 0.000 0.612 120 A N 2.541 125.368 122.820 0.012 0.000 2.621 120 A HA 0.434 4.753 4.320 -0.000 0.000 0.329 120 A C 1.426 178.957 177.584 -0.089 0.000 1.458 120 A CA -0.454 51.383 52.037 -0.334 0.000 1.052 120 A CB -0.185 18.073 19.000 -1.235 0.000 1.142 120 A HN 0.909 nan 8.150 nan 0.000 0.523 121 R N 2.471 123.004 120.500 0.055 0.000 2.120 121 R HA -0.186 4.154 4.340 -0.000 0.000 0.234 121 R C 1.317 177.679 176.300 0.105 0.000 1.123 121 R CA 1.766 57.931 56.100 0.108 0.000 0.975 121 R CB -0.369 30.013 30.300 0.137 0.000 0.866 121 R HN 0.647 nan 8.270 nan 0.000 0.446 122 N N 0.836 119.622 118.700 0.143 0.000 2.270 122 N HA -0.257 4.483 4.740 -0.000 0.000 0.181 122 N C 1.720 177.317 175.510 0.146 0.000 1.016 122 N CA 1.232 54.398 53.050 0.193 0.000 0.870 122 N CB -0.872 37.779 38.487 0.272 0.000 0.979 122 N HN 0.419 nan 8.380 nan 0.000 0.431 123 Y N 1.424 121.568 120.300 -0.260 0.000 2.193 123 Y HA -0.196 4.354 4.550 -0.000 0.000 0.285 123 Y C 1.761 177.381 175.900 -0.466 0.000 1.166 123 Y CA 1.863 59.660 58.100 -0.505 0.000 1.181 123 Y CB -0.378 37.633 38.460 -0.748 0.000 0.976 123 Y HN 0.236 nan 8.280 nan 0.000 0.520 124 H N 0.298 119.248 119.070 -0.200 0.000 2.539 124 H HA 0.142 4.698 4.556 -0.000 0.000 0.269 124 H C -0.072 175.180 175.328 -0.126 0.000 0.980 124 H CA 0.142 56.031 56.048 -0.264 0.000 1.152 124 H CB -0.086 29.456 29.762 -0.367 0.000 1.407 124 H HN 0.463 nan 8.280 nan 0.000 0.564 125 E N 1.936 122.180 120.200 0.074 0.000 2.415 125 E HA -0.051 4.299 4.350 -0.000 0.000 0.263 125 E C 1.229 177.849 176.600 0.034 0.000 0.995 125 E CA -0.048 56.389 56.400 0.061 0.000 0.915 125 E CB 1.354 31.092 29.700 0.065 0.000 0.951 125 E HN 0.243 nan 8.360 nan 0.000 0.449 126 K N 3.327 123.717 120.400 -0.017 0.000 2.113 126 K HA -0.281 4.039 4.320 -0.000 0.000 0.208 126 K C 1.889 178.453 176.600 -0.060 0.000 1.047 126 K CA 1.407 57.676 56.287 -0.030 0.000 0.928 126 K CB -0.130 32.344 32.500 -0.043 0.000 0.716 126 K HN 0.614 nan 8.250 nan 0.000 0.446 127 A N 0.758 123.499 122.820 -0.131 0.000 1.940 127 A HA -0.221 4.099 4.320 -0.000 0.000 0.221 127 A C 1.890 179.323 177.584 -0.251 0.000 1.190 127 A CA 1.854 53.748 52.037 -0.240 0.000 0.647 127 A CB -0.941 17.830 19.000 -0.382 0.000 0.821 127 A HN 0.405 nan 8.150 nan 0.000 0.457 128 F N 0.289 120.169 119.950 -0.116 0.000 2.234 128 F HA -0.095 4.431 4.527 -0.000 0.000 0.299 128 F C 2.740 178.485 175.800 -0.092 0.000 1.087 128 F CA 1.705 59.631 58.000 -0.122 0.000 1.340 128 F CB -0.914 37.984 39.000 -0.170 0.000 1.031 128 F HN 0.154 nan 8.300 nan 0.000 0.500 129 T N -1.018 113.587 114.554 0.085 0.000 2.708 129 T HA -0.173 4.177 4.350 -0.000 0.000 0.266 129 T C 2.041 176.763 174.700 0.037 0.000 1.037 129 T CA 2.062 64.191 62.100 0.049 0.000 1.146 129 T CB -0.602 68.284 68.868 0.029 0.000 0.865 129 T HN 0.230 nan 8.240 nan 0.000 0.435 130 T N 2.203 116.759 114.554 0.004 0.000 2.684 130 T HA -0.023 4.327 4.350 -0.000 0.000 0.267 130 T C 1.998 176.717 174.700 0.032 0.000 1.036 130 T CA 1.101 63.201 62.100 -0.001 0.000 1.148 130 T CB -0.475 68.361 68.868 -0.053 0.000 0.863 130 T HN 0.301 nan 8.240 nan 0.000 0.436 131 I N 0.717 121.287 120.570 0.000 0.000 2.142 131 I HA -0.176 3.994 4.170 -0.000 0.000 0.240 131 I C 2.635 178.833 176.117 0.135 0.000 1.078 131 I CA 1.374 62.703 61.300 0.047 0.000 1.343 131 I CB -0.293 37.685 38.000 -0.037 0.000 1.046 131 I HN 0.148 nan 8.210 nan 0.000 0.405 132 K N 0.791 121.256 120.400 0.109 0.000 2.057 132 K HA -0.205 4.115 4.320 -0.000 0.000 0.207 132 K C 1.981 178.631 176.600 0.083 0.000 1.049 132 K CA 1.578 57.922 56.287 0.095 0.000 0.931 132 K CB -0.015 32.530 32.500 0.075 0.000 0.714 132 K HN 0.230 nan 8.250 nan 0.000 0.440 133 N N 0.319 119.066 118.700 0.080 0.000 2.120 133 N HA -0.185 4.554 4.740 -0.000 0.000 0.188 133 N C 1.523 177.068 175.510 0.059 0.000 1.024 133 N CA 1.143 54.228 53.050 0.059 0.000 0.852 133 N CB -0.411 38.110 38.487 0.056 0.000 1.003 133 N HN 0.191 nan 8.380 nan 0.000 0.424 134 F N 1.397 121.324 119.950 -0.038 0.000 2.134 134 F HA -0.006 4.521 4.527 -0.000 0.000 0.299 134 F C 1.868 177.621 175.800 -0.078 0.000 1.097 134 F CA 1.056 59.014 58.000 -0.071 0.000 1.264 134 F CB -0.200 38.751 39.000 -0.082 0.000 1.001 134 F HN -0.049 nan 8.300 nan 0.000 0.479 135 L N -0.163 121.051 121.223 -0.015 0.000 2.478 135 L HA -0.013 4.327 4.340 -0.000 0.000 0.223 135 L C 2.587 179.399 176.870 -0.096 0.000 1.140 135 L CA 0.561 55.359 54.840 -0.070 0.000 0.842 135 L CB -0.980 41.153 42.059 0.123 0.000 0.953 135 L HN 0.237 nan 8.230 nan 0.000 0.452 136 A N 0.443 123.214 122.820 -0.081 0.000 1.978 136 A HA -0.168 4.151 4.320 -0.000 0.000 0.220 136 A C 0.895 178.427 177.584 -0.086 0.000 1.170 136 A CA 1.675 53.682 52.037 -0.049 0.000 0.636 136 A CB -0.526 18.458 19.000 -0.027 0.000 0.810 136 A HN 0.545 nan 8.150 nan 0.000 0.448 140 V N 6.085 125.932 119.914 -0.111 0.000 2.637 140 V HA 0.212 4.331 4.120 -0.000 0.000 0.296 140 V C 0.885 176.769 176.094 -0.350 0.000 1.046 140 V CA 0.274 62.391 62.300 -0.307 0.000 1.066 140 V CB 0.938 32.371 31.823 -0.651 0.000 0.968 140 V HN 0.914 nan 8.190 nan 0.000 0.483 141 L N 3.724 124.816 121.223 -0.219 0.000 2.731 141 L HA 0.550 4.890 4.340 -0.000 0.000 0.240 141 L C 0.842 177.717 176.870 0.008 0.000 1.120 141 L CA 0.578 55.396 54.840 -0.038 0.000 0.913 141 L CB 0.508 42.612 42.059 0.076 0.000 1.213 141 L HN 0.906 nan 8.230 nan 0.000 0.515 142 G N -0.076 108.624 108.800 -0.165 0.000 2.356 142 G HA2 0.510 4.470 3.960 -0.000 0.000 0.300 142 G HA3 0.510 4.470 3.960 -0.000 0.000 0.300 142 G C -2.101 172.776 174.900 -0.040 0.000 1.331 142 G CA -0.029 45.096 45.100 0.041 0.000 0.905 142 G HN 0.114 nan 8.290 nan 0.000 0.587 143 A N -0.458 122.357 122.820 -0.009 0.000 2.610 143 A HA 0.813 5.133 4.320 -0.000 0.000 0.291 143 A C -2.108 175.442 177.584 -0.056 0.000 1.086 143 A CA -0.174 51.727 52.037 -0.227 0.000 0.677 143 A CB 2.301 21.020 19.000 -0.468 0.000 1.278 143 A HN 1.003 nan 8.150 nan 0.000 0.414 144 D N 0.712 121.089 120.400 -0.039 0.000 2.602 144 D HA 0.594 5.234 4.640 -0.000 0.000 0.245 144 D C -1.832 174.695 176.300 0.379 0.000 1.325 144 D CA 0.085 54.203 54.000 0.197 0.000 0.952 144 D CB 0.832 41.849 40.800 0.361 0.000 1.317 144 D HN 0.163 nan 8.370 nan 0.000 0.577 145 F N 2.735 122.754 119.950 0.116 0.000 2.546 145 F HA 0.482 5.009 4.527 -0.000 0.000 0.320 145 F C 0.725 176.559 175.800 0.057 0.000 1.076 145 F CA -1.145 56.916 58.000 0.102 0.000 0.928 145 F CB 1.784 40.865 39.000 0.134 0.000 1.189 145 F HN 0.310 nan 8.300 nan 0.000 0.465 146 N N 0.988 119.858 118.700 0.284 0.000 2.494 146 N HA 0.406 5.146 4.740 -0.000 0.000 0.270 146 N C -2.443 173.242 175.510 0.292 0.000 1.285 146 N CA -0.494 52.688 53.050 0.220 0.000 0.812 146 N CB 3.019 41.610 38.487 0.174 0.000 1.557 146 N HN 0.517 nan 8.380 nan 0.000 0.487 147 Y N 0.220 120.586 120.300 0.109 0.000 2.287 147 Y HA 0.601 5.151 4.550 -0.000 0.000 0.325 147 Y C -1.791 174.170 175.900 0.102 0.000 1.139 147 Y CA -0.627 57.527 58.100 0.091 0.000 1.167 147 Y CB 1.102 39.631 38.460 0.116 0.000 1.158 147 Y HN 0.919 nan 8.280 nan 0.000 0.434 148 A N 6.186 128.907 122.820 -0.166 0.000 2.414 148 A HA 0.844 5.164 4.320 -0.000 0.000 0.286 148 A C -1.587 175.874 177.584 -0.205 0.000 1.073 148 A CA -0.818 51.140 52.037 -0.131 0.000 0.727 148 A CB 1.093 20.101 19.000 0.012 0.000 1.215 148 A HN 0.350 nan 8.150 nan 0.000 0.430 149 K N 1.940 122.207 120.400 -0.221 0.000 2.482 149 K HA 0.248 4.568 4.320 -0.000 0.000 0.251 149 K C -1.502 175.087 176.600 -0.018 0.000 0.936 149 K CA -0.506 55.694 56.287 -0.146 0.000 0.791 149 K CB 2.148 34.489 32.500 -0.266 0.000 1.213 149 K HN 0.731 nan 8.250 nan 0.000 0.428 150 Y N 2.294 122.561 120.300 -0.054 0.000 2.442 150 Y HA 0.117 4.667 4.550 -0.000 0.000 0.330 150 Y C -0.169 175.724 175.900 -0.011 0.000 1.129 150 Y CA 0.186 58.273 58.100 -0.022 0.000 1.365 150 Y CB 0.578 39.032 38.460 -0.010 0.000 1.233 150 Y HN 0.557 nan 8.280 nan 0.000 0.529 151 S N 3.939 119.216 115.700 -0.705 0.000 2.536 151 S HA 0.648 5.118 4.470 -0.000 0.000 0.287 151 S C -0.444 173.595 174.600 -0.934 0.000 1.101 151 S CA -0.641 57.142 58.200 -0.695 0.000 0.950 151 S CB 1.087 64.123 63.200 -0.273 0.000 1.056 151 S HN 0.866 nan 8.310 nan 0.000 0.481 173 G N -2.109 106.710 108.800 0.032 0.000 2.603 173 G HA2 0.417 4.377 3.960 -0.000 0.000 0.686 173 G HA3 0.417 4.377 3.960 -0.000 0.000 0.686 173 G C 1.044 175.983 174.900 0.066 0.000 1.286 173 G CA 0.844 45.975 45.100 0.051 0.000 0.871 173 G HN 2.162 nan 8.290 nan 0.000 0.568 174 A N -0.446 122.431 122.820 0.095 0.000 1.908 174 A HA 0.131 4.451 4.320 -0.000 0.000 0.218 174 A C 2.613 180.256 177.584 0.100 0.000 1.181 174 A CA 2.896 55.002 52.037 0.115 0.000 0.627 174 A CB -0.407 18.684 19.000 0.152 0.000 0.818 174 A HN 1.943 nan 8.150 nan 0.000 0.445 175 L N -0.906 120.354 121.223 0.062 0.000 1.994 175 L HA -0.165 4.175 4.340 -0.000 0.000 0.208 175 L C 2.421 179.250 176.870 -0.068 0.000 1.071 175 L CA 2.205 56.981 54.840 -0.107 0.000 0.745 175 L CB -0.462 41.391 42.059 -0.343 0.000 0.892 175 L HN 0.316 nan 8.230 nan 0.000 0.431 176 M N -0.191 119.390 119.600 -0.032 0.000 2.132 176 M HA -0.135 4.345 4.480 -0.000 0.000 0.263 176 M C 1.728 178.029 176.300 0.002 0.000 1.065 176 M CA 1.924 57.211 55.300 -0.022 0.000 1.122 176 M CB -1.291 31.306 32.600 -0.005 0.000 1.365 176 M HN 0.515 nan 8.290 nan 0.000 0.411 177 D N -1.193 119.234 120.400 0.044 0.000 2.355 177 D HA 0.046 4.685 4.640 -0.000 0.000 0.206 177 D C 1.712 178.121 176.300 0.181 0.000 1.010 177 D CA 0.409 54.458 54.000 0.081 0.000 0.875 177 D CB -0.139 40.715 40.800 0.091 0.000 0.966 177 D HN 0.220 nan 8.370 nan 0.000 0.512 178 L N 0.035 121.393 121.223 0.225 0.000 2.526 178 L HA 0.387 4.727 4.340 -0.000 0.000 0.210 178 L C 2.368 179.486 176.870 0.414 0.000 1.048 178 L CA 0.732 55.847 54.840 0.459 0.000 0.852 178 L CB -0.384 41.883 42.059 0.348 0.000 1.128 178 L HN 0.162 nan 8.230 nan 0.000 0.482 179 G N -0.009 108.910 108.800 0.198 0.000 2.479 179 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.220 179 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.220 179 G C 1.634 176.569 174.900 0.057 0.000 1.115 179 G CA 0.889 46.054 45.100 0.109 0.000 0.757 179 G HN 0.347 nan 8.290 nan 0.000 0.560 180 I N -0.920 119.649 120.570 -0.002 0.000 2.335 180 I HA -0.183 3.987 4.170 -0.000 0.000 0.251 180 I C 2.348 178.449 176.117 -0.028 0.000 1.129 180 I CA 1.148 62.394 61.300 -0.090 0.000 1.402 180 I CB 0.031 37.932 38.000 -0.166 0.000 1.069 180 I HN 0.246 nan 8.210 nan 0.000 0.424 181 Y N 1.387 121.723 120.300 0.060 0.000 2.109 181 Y HA -0.096 4.454 4.550 -0.000 0.000 0.285 181 Y C -0.376 175.554 175.900 0.051 0.000 1.131 181 Y CA 1.542 59.639 58.100 -0.004 0.000 1.121 181 Y CB -2.303 36.007 38.460 -0.249 0.000 0.987 181 Y HN 0.249 nan 8.280 nan 0.000 0.495 182 P HA -0.150 nan 4.420 nan 0.000 0.218 182 P C 1.539 179.013 177.300 0.290 0.000 1.149 182 P CA 1.548 64.816 63.100 0.281 0.000 0.817 182 P CB -0.105 31.784 31.700 0.315 0.000 0.785 183 L N -2.124 119.190 121.223 0.152 0.000 2.012 183 L HA -0.198 4.142 4.340 -0.000 0.000 0.210 183 L C 2.826 179.707 176.870 0.017 0.000 1.073 183 L CA 1.733 56.604 54.840 0.051 0.000 0.748 183 L CB -1.227 40.769 42.059 -0.106 0.000 0.891 183 L HN -0.090 nan 8.230 nan 0.000 0.431 184 Y N 0.048 120.316 120.300 -0.054 0.000 2.293 184 Y HA -0.208 4.342 4.550 -0.000 0.000 0.291 184 Y C 2.565 178.398 175.900 -0.113 0.000 1.137 184 Y CA 1.077 59.115 58.100 -0.105 0.000 1.202 184 Y CB -0.441 37.928 38.460 -0.152 0.000 0.990 184 Y HN 0.126 nan 8.280 nan 0.000 0.537 185 A N -0.296 122.577 122.820 0.087 0.000 1.877 185 A HA -0.135 4.185 4.320 -0.000 0.000 0.216 185 A C 2.440 180.074 177.584 0.084 0.000 1.186 185 A CA 1.833 53.817 52.037 -0.088 0.000 0.620 185 A CB -1.255 17.763 19.000 0.030 0.000 0.822 185 A HN 0.401 nan 8.150 nan 0.000 0.443 186 A N -0.661 122.371 122.820 0.354 0.000 1.898 186 A HA 0.025 4.344 4.320 -0.000 0.000 0.216 186 A C 2.226 179.943 177.584 0.222 0.000 1.181 186 A CA 1.748 54.016 52.037 0.385 0.000 0.620 186 A CB -0.890 18.408 19.000 0.498 0.000 0.819 186 A HN 0.381 nan 8.150 nan 0.000 0.442 187 V N 0.075 120.088 119.914 0.164 0.000 2.358 187 V HA -0.224 3.896 4.120 -0.000 0.000 0.246 187 V C 2.657 178.828 176.094 0.129 0.000 1.047 187 V CA 2.289 64.680 62.300 0.152 0.000 1.035 187 V CB -0.816 31.010 31.823 0.005 0.000 0.658 187 V HN 0.643 nan 8.190 nan 0.000 0.452 188 R N 0.421 120.953 120.500 0.052 0.000 2.091 188 R HA -0.125 4.215 4.340 -0.000 0.000 0.238 188 R C 1.963 178.194 176.300 -0.115 0.000 1.136 188 R CA 1.943 58.014 56.100 -0.048 0.000 0.959 188 R CB -0.588 29.436 30.300 -0.460 0.000 0.856 188 R HN 0.505 nan 8.270 nan 0.000 0.437 189 L N -1.574 119.497 121.223 -0.254 0.000 2.202 189 L HA 0.118 4.457 4.340 -0.000 0.000 0.205 189 L C 1.118 177.832 176.870 -0.260 0.000 1.083 189 L CA 0.531 55.139 54.840 -0.386 0.000 0.790 189 L CB -0.055 41.511 42.059 -0.822 0.000 0.942 189 L HN 0.117 nan 8.230 nan 0.000 0.452 190 F N -0.633 119.390 119.950 0.122 0.000 2.746 190 F HA 0.472 4.999 4.527 -0.000 0.000 0.313 190 F C 1.439 177.356 175.800 0.196 0.000 1.095 190 F CA -0.036 57.997 58.000 0.055 0.000 1.224 190 F CB -0.436 38.407 39.000 -0.262 0.000 1.060 190 F HN 0.065 nan 8.300 nan 0.000 0.584 191 G N 1.103 110.130 108.800 0.378 0.000 2.632 191 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.224 191 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.224 191 G C -0.300 174.867 174.900 0.446 0.000 1.341 191 G CA -0.484 44.840 45.100 0.374 0.000 0.880 191 G HN 0.362 nan 8.290 nan 0.000 0.566 192 K N 0.589 121.196 120.400 0.345 0.000 2.368 192 K HA 0.605 4.925 4.320 -0.000 0.000 0.282 192 K C 0.789 177.418 176.600 0.049 0.000 1.035 192 K CA 0.268 56.671 56.287 0.194 0.000 0.973 192 K CB 0.468 33.070 32.500 0.170 0.000 0.957 192 K HN 1.319 nan 8.250 nan 0.000 0.474 193 A N 3.878 126.546 122.820 -0.253 0.000 2.351 193 A HA 0.123 4.442 4.320 -0.000 0.000 0.257 193 A C 0.454 177.844 177.584 -0.322 0.000 1.087 193 A CA -0.585 50.999 52.037 -0.754 0.000 0.798 193 A CB 0.349 18.855 19.000 -0.823 0.000 1.033 193 A HN 0.972 nan 8.150 nan 0.000 0.488 194 N N 0.079 118.609 118.700 -0.283 0.000 2.188 194 N HA -0.028 4.711 4.740 -0.000 0.000 0.184 194 N C -0.051 175.440 175.510 -0.031 0.000 1.018 194 N CA 1.579 54.571 53.050 -0.096 0.000 0.858 194 N CB -0.090 38.364 38.487 -0.056 0.000 0.989 194 N HN 0.808 nan 8.380 nan 0.000 0.426 195 D N -2.113 118.292 120.400 0.009 0.000 2.692 195 D HA 0.669 5.309 4.640 -0.000 0.000 0.290 195 D C -1.792 174.606 176.300 0.163 0.000 1.281 195 D CA -0.482 53.596 54.000 0.131 0.000 0.804 195 D CB 1.309 42.233 40.800 0.208 0.000 1.331 195 D HN 0.064 nan 8.370 nan 0.000 0.432 196 A N -0.134 122.795 122.820 0.182 0.000 2.612 196 A HA 0.728 5.048 4.320 -0.000 0.000 0.293 196 A C -1.199 176.467 177.584 0.136 0.000 1.075 196 A CA -0.349 51.694 52.037 0.011 0.000 0.680 196 A CB 1.894 20.858 19.000 -0.060 0.000 1.279 196 A HN 0.395 nan 8.150 nan 0.000 0.411 197 T N -0.581 114.015 114.554 0.071 0.000 2.883 197 T HA 0.694 5.043 4.350 -0.000 0.000 0.301 197 T C -2.194 172.637 174.700 0.217 0.000 1.158 197 T CA -0.247 61.963 62.100 0.183 0.000 1.007 197 T CB 1.375 70.416 68.868 0.288 0.000 1.186 197 T HN 1.461 nan 8.240 nan 0.000 0.499 198 Y N 2.482 122.822 120.300 0.067 0.000 2.480 198 Y HA 0.543 5.093 4.550 -0.000 0.000 0.329 198 Y C -1.564 174.397 175.900 0.101 0.000 1.127 198 Y CA -0.870 57.273 58.100 0.072 0.000 1.037 198 Y CB 1.469 39.946 38.460 0.028 0.000 1.320 198 Y HN 0.775 nan 8.280 nan 0.000 0.446 199 H N 4.153 122.973 119.070 -0.416 0.000 2.667 199 H HA 0.864 5.420 4.556 -0.000 0.000 0.353 199 H C -1.665 173.311 175.328 -0.587 0.000 1.072 199 H CA -0.094 55.740 56.048 -0.356 0.000 1.214 199 H CB 1.740 31.412 29.762 -0.149 0.000 1.600 199 H HN 0.949 nan 8.280 nan 0.000 0.527 200 A N 4.200 126.728 122.820 -0.486 0.000 2.380 200 A HA 0.437 4.757 4.320 -0.000 0.000 0.315 200 A C -0.716 176.815 177.584 -0.088 0.000 1.101 200 A CA -0.855 50.996 52.037 -0.309 0.000 0.771 200 A CB 1.741 20.595 19.000 -0.244 0.000 1.287 200 A HN 0.634 nan 8.150 nan 0.000 0.436 201 Q N 1.393 121.185 119.800 -0.013 0.000 2.314 201 Q HA 0.339 4.679 4.340 -0.000 0.000 0.257 201 Q C -0.744 175.264 176.000 0.013 0.000 0.975 201 Q CA 0.319 56.134 55.803 0.021 0.000 0.933 201 Q CB 1.241 30.003 28.738 0.040 0.000 1.195 201 Q HN 0.725 nan 8.270 nan 0.000 0.426 202 Q N 1.523 121.326 119.800 0.004 0.000 2.348 202 Q HA 0.542 4.882 4.340 -0.000 0.000 0.271 202 Q C -0.235 175.773 176.000 0.013 0.000 1.067 202 Q CA -0.735 55.071 55.803 0.005 0.000 0.839 202 Q CB 2.046 30.774 28.738 -0.017 0.000 1.354 202 Q HN 0.470 nan 8.270 nan 0.000 0.447 203 L N 0.779 122.011 121.223 0.016 0.000 2.476 203 L HA 0.037 4.377 4.340 -0.000 0.000 0.255 203 L C 0.733 177.609 176.870 0.009 0.000 1.218 203 L CA -0.168 54.681 54.840 0.015 0.000 0.819 203 L CB 0.302 42.372 42.059 0.018 0.000 1.119 203 L HN 0.702 nan 8.230 nan 0.000 0.485 204 D N 0.121 120.526 120.400 0.009 0.000 2.178 204 D HA -0.156 4.483 4.640 -0.000 0.000 0.201 204 D C 1.505 177.807 176.300 0.003 0.000 0.980 204 D CA 1.099 55.102 54.000 0.006 0.000 0.842 204 D CB -0.172 40.632 40.800 0.007 0.000 0.948 204 D HN 0.568 nan 8.370 nan 0.000 0.472 205 N N -0.188 118.515 118.700 0.005 0.000 2.515 205 N HA -0.093 4.647 4.740 -0.000 0.000 0.191 205 N C 0.405 175.916 175.510 0.001 0.000 1.182 205 N CA 1.117 54.168 53.050 0.003 0.000 0.879 205 N CB -0.026 38.463 38.487 0.005 0.000 0.984 205 N HN 0.063 nan 8.380 nan 0.000 0.453 206 S N -2.574 113.125 115.700 -0.000 0.000 2.765 206 S HA -0.180 4.290 4.470 -0.000 0.000 0.266 206 S C 0.034 174.637 174.600 0.005 0.000 1.302 206 S CA 0.261 58.458 58.200 -0.005 0.000 1.274 206 S CB -2.392 60.801 63.200 -0.012 0.000 1.559 206 S HN 0.249 nan 8.310 nan 0.000 0.658 207 I N 4.579 125.157 120.570 0.013 0.000 2.648 207 I HA 0.262 4.431 4.170 -0.000 0.000 0.284 207 I C 0.683 176.823 176.117 0.038 0.000 1.153 207 I CA -0.129 61.187 61.300 0.026 0.000 1.426 207 I CB -0.093 37.921 38.000 0.023 0.000 1.381 207 I HN 0.516 nan 8.210 nan 0.000 0.571 208 D N 6.579 127.018 120.400 0.064 0.000 2.264 208 D HA 0.158 4.798 4.640 -0.000 0.000 0.250 208 D C 0.762 177.113 176.300 0.084 0.000 1.113 208 D CA -0.473 53.578 54.000 0.085 0.000 0.871 208 D CB 1.733 42.634 40.800 0.168 0.000 1.167 208 D HN 0.380 nan 8.370 nan 0.000 0.447 209 L N 1.848 123.113 121.223 0.070 0.000 2.162 209 L HA -0.014 4.326 4.340 -0.000 0.000 0.205 209 L C 0.487 177.411 176.870 0.091 0.000 1.086 209 L CA 0.792 55.675 54.840 0.071 0.000 0.778 209 L CB -0.509 41.587 42.059 0.061 0.000 0.928 209 L HN 0.586 nan 8.230 nan 0.000 0.446 210 N N -1.826 116.933 118.700 0.098 0.000 3.046 210 N HA 0.636 5.376 4.740 -0.000 0.000 0.243 210 N C -0.755 174.814 175.510 0.098 0.000 1.452 210 N CA -0.243 52.880 53.050 0.122 0.000 0.882 210 N CB 1.309 39.857 38.487 0.100 0.000 1.425 210 N HN -0.047 nan 8.380 nan 0.000 0.517 211 G N -0.918 107.958 108.800 0.127 0.000 2.506 211 G HA2 0.458 4.418 3.960 -0.000 0.000 0.292 211 G HA3 0.458 4.418 3.960 -0.000 0.000 0.292 211 G C -2.360 172.590 174.900 0.083 0.000 1.425 211 G CA -0.710 44.331 45.100 -0.099 0.000 0.788 211 G HN 0.635 nan 8.290 nan 0.000 0.490 212 D N -0.525 119.856 120.400 -0.032 0.000 2.780 212 D HA 0.621 5.260 4.640 -0.000 0.000 0.242 212 D C -0.102 176.349 176.300 0.253 0.000 1.135 212 D CA -0.121 54.018 54.000 0.232 0.000 0.859 212 D CB 2.389 43.366 40.800 0.295 0.000 1.530 212 D HN 0.738 nan 8.370 nan 0.000 0.493 213 G N 0.560 109.588 108.800 0.379 0.000 2.733 213 G HA2 0.751 4.710 3.960 -0.000 0.000 0.288 213 G HA3 0.751 4.710 3.960 -0.000 0.000 0.288 213 G C -1.136 173.874 174.900 0.183 0.000 1.373 213 G CA -0.562 44.737 45.100 0.332 0.000 0.895 213 G HN 0.426 nan 8.290 nan 0.000 0.479 214 I N 0.267 120.829 120.570 -0.013 0.000 2.569 214 I HA 0.338 4.508 4.170 -0.000 0.000 0.290 214 I C -0.747 175.034 176.117 -0.561 0.000 1.088 214 I CA -0.648 60.498 61.300 -0.257 0.000 1.047 214 I CB 2.331 40.090 38.000 -0.402 0.000 1.237 214 I HN 0.109 nan 8.210 nan 0.000 0.421 215 L N 5.451 126.443 121.223 -0.385 0.000 2.275 215 L HA 0.475 4.814 4.340 -0.000 0.000 0.288 215 L C -1.056 175.562 176.870 -0.420 0.000 1.046 215 L CA -0.477 54.140 54.840 -0.371 0.000 0.805 215 L CB 0.633 42.670 42.059 -0.036 0.000 1.193 215 L HN 0.364 nan 8.230 nan 0.000 0.426 216 F N 2.630 122.494 119.950 -0.143 0.000 2.391 216 F HA 0.443 4.970 4.527 -0.000 0.000 0.359 216 F C 0.033 175.613 175.800 -0.367 0.000 1.122 216 F CA -0.529 57.382 58.000 -0.149 0.000 1.120 216 F CB 0.295 39.236 39.000 -0.099 0.000 1.142 216 F HN 0.232 nan 8.300 nan 0.000 0.483 217 Y N 3.380 123.600 120.300 -0.133 0.000 2.568 217 Y HA 0.355 4.905 4.550 -0.000 0.000 0.327 217 Y C -1.262 174.481 175.900 -0.263 0.000 1.163 217 Y CA -1.985 55.910 58.100 -0.342 0.000 1.219 217 Y CB 0.597 38.489 38.460 -0.947 0.000 1.308 217 Y HN 0.318 nan 8.280 nan 0.000 0.503 218 P HA -0.159 nan 4.420 nan 0.000 0.216 218 P C 0.098 177.390 177.300 -0.013 0.000 1.153 218 P CA 1.911 64.999 63.100 -0.021 0.000 0.858 218 P CB 0.327 32.036 31.700 0.015 0.000 0.789 219 D N -3.504 116.873 120.400 -0.038 0.000 2.469 219 D HA 0.150 4.789 4.640 -0.000 0.000 0.213 219 D C 0.225 176.639 176.300 0.190 0.000 1.135 219 D CA 0.154 54.206 54.000 0.086 0.000 0.834 219 D CB 0.441 41.342 40.800 0.168 0.000 1.009 219 D HN 0.316 nan 8.370 nan 0.000 0.507 220 Y N -0.588 119.770 120.300 0.097 0.000 2.750 220 Y HA 0.425 4.975 4.550 -0.000 0.000 0.335 220 Y C -1.401 174.587 175.900 0.146 0.000 1.252 220 Y CA -1.480 56.664 58.100 0.072 0.000 1.064 220 Y CB 0.597 39.038 38.460 -0.031 0.000 1.321 220 Y HN -0.226 nan 8.280 nan 0.000 0.451 221 Q N 0.709 120.713 119.800 0.340 0.000 2.433 221 Q HA 0.863 5.202 4.340 -0.000 0.000 0.279 221 Q C -2.034 174.104 176.000 0.231 0.000 1.105 221 Q CA -1.347 54.611 55.803 0.259 0.000 0.815 221 Q CB 3.185 32.063 28.738 0.233 0.000 1.403 221 Q HN 0.607 nan 8.270 nan 0.000 0.435 222 V N 1.781 121.780 119.914 0.142 0.000 2.407 222 V HA 0.205 4.325 4.120 -0.000 0.000 0.291 222 V C -0.857 175.280 176.094 0.072 0.000 1.018 222 V CA -0.756 61.581 62.300 0.062 0.000 0.842 222 V CB 1.031 32.876 31.823 0.037 0.000 0.996 222 V HN 0.855 nan 8.190 nan 0.000 0.426 223 H N 6.096 125.179 119.070 0.023 0.000 2.722 223 H HA 0.493 5.048 4.556 -0.000 0.000 0.328 223 H C -0.741 174.649 175.328 0.102 0.000 1.067 223 H CA -0.395 55.691 56.048 0.062 0.000 1.447 223 H CB 0.682 30.504 29.762 0.101 0.000 1.469 223 H HN 0.424 nan 8.280 nan 0.000 0.544 224 I N 5.564 125.939 120.570 -0.326 0.000 2.436 224 I HA 0.267 4.437 4.170 -0.000 0.000 0.289 224 I C -0.151 175.773 176.117 -0.321 0.000 1.010 224 I CA -0.717 60.452 61.300 -0.219 0.000 1.098 224 I CB 1.374 39.377 38.000 0.006 0.000 1.266 224 I HN 0.600 nan 8.210 nan 0.000 0.434 225 K N 4.784 125.073 120.400 -0.186 0.000 2.270 225 K HA 0.843 5.163 4.320 -0.000 0.000 0.255 225 K C -1.315 175.375 176.600 0.150 0.000 0.936 225 K CA -0.417 55.888 56.287 0.030 0.000 0.809 225 K CB 2.586 35.131 32.500 0.076 0.000 1.131 225 K HN 0.794 nan 8.250 nan 0.000 0.427 226 A N 1.995 124.943 122.820 0.214 0.000 2.435 226 A HA 0.869 5.189 4.320 -0.000 0.000 0.304 226 A C -0.913 176.775 177.584 0.174 0.000 1.064 226 A CA -0.627 51.530 52.037 0.201 0.000 0.727 226 A CB 1.957 21.078 19.000 0.202 0.000 1.284 226 A HN 0.757 nan 8.150 nan 0.000 0.415 227 G N -0.041 108.829 108.800 0.117 0.000 2.755 227 G HA2 0.510 4.470 3.960 -0.000 0.000 0.297 227 G HA3 0.510 4.470 3.960 -0.000 0.000 0.297 227 G C -0.532 174.398 174.900 0.049 0.000 1.441 227 G CA -0.528 44.626 45.100 0.090 0.000 0.964 227 G HN 0.604 nan 8.290 nan 0.000 0.540 228 K N 0.133 120.567 120.400 0.056 0.000 2.412 228 K HA 0.066 4.386 4.320 -0.000 0.000 0.202 228 K C 1.296 177.919 176.600 0.039 0.000 1.102 228 K CA 0.063 56.362 56.287 0.021 0.000 1.027 228 K CB 0.593 33.101 32.500 0.013 0.000 0.931 228 K HN 0.485 nan 8.250 nan 0.000 0.557 229 N N 1.469 120.232 118.700 0.105 0.000 2.205 229 N HA 0.047 4.786 4.740 -0.000 0.000 0.201 229 N C 0.334 176.004 175.510 0.266 0.000 1.128 229 N CA -0.163 53.010 53.050 0.205 0.000 0.867 229 N CB 0.171 38.747 38.487 0.148 0.000 0.996 229 N HN 0.234 nan 8.380 nan 0.000 0.503 230 I N -3.630 117.049 120.570 0.182 0.000 2.865 230 I HA 0.581 4.751 4.170 -0.000 0.000 0.302 230 I C -1.385 174.792 176.117 0.100 0.000 1.140 230 I CA -0.821 60.551 61.300 0.121 0.000 1.021 230 I CB 2.417 40.464 38.000 0.079 0.000 1.233 230 I HN -0.340 nan 8.210 nan 0.000 0.427 231 T N 2.720 117.314 114.554 0.067 0.000 2.792 231 T HA 0.392 4.741 4.350 -0.000 0.000 0.280 231 T C -0.425 174.291 174.700 0.028 0.000 0.990 231 T CA -0.425 61.699 62.100 0.039 0.000 0.960 231 T CB 1.319 70.213 68.868 0.042 0.000 0.939 231 T HN 0.659 nan 8.240 nan 0.000 0.439 232 S N 2.273 117.986 115.700 0.021 0.000 2.451 232 S HA 0.359 4.829 4.470 -0.000 0.000 0.301 232 S C 0.412 175.034 174.600 0.036 0.000 1.116 232 S CA -0.790 57.435 58.200 0.041 0.000 1.093 232 S CB 0.280 63.520 63.200 0.067 0.000 1.017 232 S HN 0.681 nan 8.310 nan 0.000 0.482 233 N N 3.496 122.221 118.700 0.041 0.000 2.238 233 N HA 0.286 5.025 4.740 -0.000 0.000 0.222 233 N C -0.625 174.915 175.510 0.050 0.000 1.133 233 N CA -0.178 52.895 53.050 0.039 0.000 0.854 233 N CB 0.209 38.712 38.487 0.026 0.000 1.041 233 N HN 0.443 nan 8.380 nan 0.000 0.510 234 L N 1.682 122.947 121.223 0.070 0.000 2.453 234 L HA 0.215 4.554 4.340 -0.000 0.000 0.272 234 L C -1.843 175.077 176.870 0.083 0.000 1.182 234 L CA -1.529 53.362 54.840 0.084 0.000 0.858 234 L CB 0.089 42.218 42.059 0.115 0.000 1.120 234 L HN -0.093 nan 8.230 nan 0.000 0.474 235 P HA 0.062 nan 4.420 nan 0.000 0.273 235 P C -0.985 176.373 177.300 0.097 0.000 1.250 235 P CA -0.504 62.630 63.100 0.057 0.000 0.793 235 P CB 0.522 32.246 31.700 0.040 0.000 1.011 236 C N 0.917 120.264 119.300 0.079 0.000 2.329 236 C HA 0.435 4.895 4.460 -0.000 0.000 0.329 236 C C 0.327 175.413 174.990 0.159 0.000 1.275 236 C CA -0.197 58.925 59.018 0.173 0.000 1.726 236 C CB -0.034 27.734 27.740 0.046 0.000 2.291 236 C HN 0.520 nan 8.230 nan 0.000 0.514 237 E N 1.557 121.861 120.200 0.174 0.000 2.212 237 E HA 0.627 4.977 4.350 -0.000 0.000 0.268 237 E C -1.293 175.192 176.600 -0.192 0.000 0.902 237 E CA -0.466 55.888 56.400 -0.078 0.000 0.779 237 E CB 1.915 31.469 29.700 -0.244 0.000 1.172 237 E HN 0.514 nan 8.360 nan 0.000 0.409 238 I N 2.905 123.361 120.570 -0.190 0.000 2.410 238 I HA 0.227 4.397 4.170 -0.000 0.000 0.286 238 I C -1.111 174.843 176.117 -0.271 0.000 1.009 238 I CA -0.635 60.564 61.300 -0.167 0.000 1.111 238 I CB 0.605 38.731 38.000 0.211 0.000 1.262 238 I HN 0.394 nan 8.210 nan 0.000 0.443 239 Y N 4.155 124.490 120.300 0.058 0.000 2.304 239 Y HA 0.590 5.140 4.550 -0.000 0.000 0.328 239 Y C 0.963 176.885 175.900 0.037 0.000 1.123 239 Y CA -0.779 57.354 58.100 0.054 0.000 1.218 239 Y CB 1.074 39.551 38.460 0.028 0.000 1.207 239 Y HN 0.565 nan 8.280 nan 0.000 0.495 240 T N -3.592 111.111 114.554 0.249 0.000 2.887 240 T HA 0.264 4.614 4.350 -0.000 0.000 0.292 240 T C 1.020 175.830 174.700 0.184 0.000 1.087 240 T CA -0.235 61.971 62.100 0.176 0.000 1.009 240 T CB 1.243 70.237 68.868 0.211 0.000 1.203 240 T HN 0.675 nan 8.240 nan 0.000 0.518 241 T N -1.233 113.402 114.554 0.134 0.000 2.881 241 T HA -0.127 4.223 4.350 -0.000 0.000 0.270 241 T C 1.127 175.949 174.700 0.203 0.000 1.068 241 T CA 1.712 63.907 62.100 0.158 0.000 1.131 241 T CB -0.691 68.240 68.868 0.105 0.000 0.871 241 T HN 0.816 nan 8.240 nan 0.000 0.479 242 D N 0.399 120.867 120.400 0.114 0.000 2.369 242 D HA 0.409 5.049 4.640 -0.000 0.000 0.211 242 D C 1.085 177.150 176.300 -0.393 0.000 1.077 242 D CA 0.329 54.298 54.000 -0.052 0.000 0.842 242 D CB 0.226 41.077 40.800 0.085 0.000 0.947 242 D HN 0.658 nan 8.370 nan 0.000 0.509 243 G N -0.863 107.815 108.800 -0.205 0.000 2.404 243 G HA2 0.323 4.283 3.960 -0.000 0.000 0.253 243 G HA3 0.323 4.283 3.960 -0.000 0.000 0.253 243 G C -1.529 173.302 174.900 -0.114 0.000 1.253 243 G CA -0.431 44.426 45.100 -0.406 0.000 0.917 243 G HN 0.091 nan 8.290 nan 0.000 0.480 244 T N 0.627 114.937 114.554 -0.407 0.000 2.928 244 T HA 0.538 4.887 4.350 -0.000 0.000 0.296 244 T C -1.211 173.412 174.700 -0.128 0.000 1.000 244 T CA -0.297 61.751 62.100 -0.086 0.000 0.989 244 T CB 1.823 70.718 68.868 0.046 0.000 1.005 244 T HN 0.789 nan 8.240 nan 0.000 0.442 245 L N 3.732 125.047 121.223 0.154 0.000 2.264 245 L HA 0.606 4.945 4.340 -0.000 0.000 0.289 245 L C -0.247 176.649 176.870 0.044 0.000 1.044 245 L CA 0.331 55.289 54.840 0.197 0.000 0.807 245 L CB 0.840 43.093 42.059 0.322 0.000 1.192 245 L HN 0.629 nan 8.230 nan 0.000 0.425 246 T N 6.683 121.235 114.554 -0.002 0.000 2.770 246 T HA 0.557 4.907 4.350 -0.000 0.000 0.283 246 T C -0.273 174.398 174.700 -0.048 0.000 0.988 246 T CA -0.341 61.748 62.100 -0.019 0.000 0.957 246 T CB 0.620 69.473 68.868 -0.024 0.000 0.930 246 T HN 0.422 nan 8.240 nan 0.000 0.443 247 L N 3.954 125.145 121.223 -0.053 0.000 2.317 247 L HA 0.463 4.803 4.340 -0.000 0.000 0.281 247 L C 1.861 178.678 176.870 -0.089 0.000 1.024 247 L CA -1.113 53.660 54.840 -0.112 0.000 0.810 247 L CB 1.122 43.074 42.059 -0.179 0.000 1.240 247 L HN 0.624 nan 8.230 nan 0.000 0.427 248 N N 1.177 119.816 118.700 -0.102 0.000 2.166 248 N HA -0.104 4.636 4.740 -0.000 0.000 0.186 248 N C 0.414 175.889 175.510 -0.057 0.000 1.019 248 N CA 1.482 54.489 53.050 -0.071 0.000 0.856 248 N CB -0.057 38.382 38.487 -0.080 0.000 0.993 248 N HN 0.836 nan 8.380 nan 0.000 0.426 249 T N -2.935 111.559 114.554 -0.100 0.000 2.731 249 T HA 0.520 4.870 4.350 -0.000 0.000 0.300 249 T C 0.192 174.782 174.700 -0.183 0.000 1.283 249 T CA -0.629 61.420 62.100 -0.085 0.000 1.005 249 T CB 0.897 69.730 68.868 -0.058 0.000 1.420 249 T HN 0.037 nan 8.240 nan 0.000 0.503 250 I N -1.421 119.040 120.570 -0.183 0.000 3.927 250 I HA 0.531 4.701 4.170 -0.000 0.000 0.332 250 I C -0.246 175.816 176.117 -0.092 0.000 1.485 250 I CA -0.756 60.420 61.300 -0.206 0.000 1.131 250 I CB -0.613 37.201 38.000 -0.311 0.000 1.092 250 I HN 0.785 nan 8.210 nan 0.000 0.410 251 E N -1.109 118.982 120.200 -0.181 0.000 2.321 251 E HA 0.413 4.762 4.350 -0.000 0.000 0.278 251 E C -0.128 176.415 176.600 -0.094 0.000 0.902 251 E CA -0.981 55.299 56.400 -0.199 0.000 0.758 251 E CB 0.456 29.777 29.700 -0.631 0.000 1.213 251 E HN 0.238 nan 8.360 nan 0.000 0.426 252 H N 1.673 120.646 119.070 -0.162 0.000 2.626 252 H HA -0.177 4.379 4.556 -0.000 0.000 0.317 252 H C -0.786 174.451 175.328 -0.152 0.000 1.140 252 H CA 0.263 56.230 56.048 -0.135 0.000 1.134 252 H CB -1.204 28.489 29.762 -0.114 0.000 1.486 252 H HN 0.669 nan 8.280 nan 0.000 0.417 253 I N 0.724 121.165 120.570 -0.215 0.000 2.683 253 I HA -0.094 4.076 4.170 -0.000 0.000 0.286 253 I C 1.921 177.858 176.117 -0.299 0.000 1.175 253 I CA 0.808 61.940 61.300 -0.281 0.000 1.429 253 I CB 0.642 38.410 38.000 -0.386 0.000 1.371 253 I HN 0.438 nan 8.210 nan 0.000 0.569 254 R N 3.664 124.008 120.500 -0.259 0.000 2.195 254 R HA 0.094 4.434 4.340 -0.000 0.000 0.197 254 R C 0.195 176.382 176.300 -0.190 0.000 0.990 254 R CA 0.570 56.528 56.100 -0.237 0.000 1.048 254 R CB 0.523 30.699 30.300 -0.206 0.000 0.997 254 R HN 0.829 nan 8.270 nan 0.000 0.502 255 S N -1.067 114.526 115.700 -0.179 0.000 2.550 255 S HA 0.740 5.210 4.470 -0.000 0.000 0.270 255 S C -1.439 173.063 174.600 -0.164 0.000 1.145 255 S CA -0.664 57.443 58.200 -0.155 0.000 0.852 255 S CB 2.276 65.404 63.200 -0.120 0.000 1.119 255 S HN 0.152 nan 8.310 nan 0.000 0.465 256 A N 2.291 125.014 122.820 -0.162 0.000 2.442 256 A HA 0.761 5.081 4.320 -0.000 0.000 0.284 256 A C -1.126 176.358 177.584 -0.167 0.000 1.058 256 A CA -0.575 51.359 52.037 -0.171 0.000 0.738 256 A CB 0.504 19.377 19.000 -0.213 0.000 1.242 256 A HN 0.887 nan 8.150 nan 0.000 0.421 257 I N 2.396 122.893 120.570 -0.122 0.000 2.478 257 I HA 0.364 4.534 4.170 -0.000 0.000 0.287 257 I C -0.972 175.123 176.117 -0.038 0.000 1.042 257 I CA -0.509 60.736 61.300 -0.092 0.000 1.067 257 I CB 1.957 39.915 38.000 -0.070 0.000 1.233 257 I HN 0.692 nan 8.210 nan 0.000 0.431 258 F N 5.468 125.302 119.950 -0.192 0.000 2.404 258 F HA 0.513 5.040 4.527 -0.000 0.000 0.345 258 F C -0.034 175.750 175.800 -0.026 0.000 1.110 258 F CA 0.068 58.012 58.000 -0.093 0.000 1.130 258 F CB 1.225 40.183 39.000 -0.070 0.000 1.129 258 F HN 0.305 nan 8.300 nan 0.000 0.500 259 T N 5.826 119.956 114.554 -0.707 0.000 2.792 259 T HA 0.287 4.637 4.350 -0.000 0.000 0.280 259 T C -0.734 173.502 174.700 -0.774 0.000 0.990 259 T CA -0.763 61.040 62.100 -0.496 0.000 0.960 259 T CB 1.058 69.777 68.868 -0.248 0.000 0.939 259 T HN 0.623 nan 8.240 nan 0.000 0.439 260 D N 0.545 120.704 120.400 -0.401 0.000 2.478 260 D HA 0.110 4.750 4.640 -0.000 0.000 0.269 260 D C 0.897 177.099 176.300 -0.163 0.000 1.232 260 D CA -0.469 53.357 54.000 -0.291 0.000 1.059 260 D CB 0.430 41.238 40.800 0.014 0.000 1.104 260 D HN 0.384 nan 8.370 nan 0.000 0.566 261 H N -1.389 117.676 119.070 -0.008 0.000 2.559 261 H HA 0.041 4.597 4.556 -0.000 0.000 0.273 261 H C 0.692 176.019 175.328 -0.001 0.000 1.000 261 H CA 0.758 56.803 56.048 -0.005 0.000 1.195 261 H CB 0.083 29.855 29.762 0.017 0.000 1.368 261 H HN 0.406 nan 8.280 nan 0.000 0.592 262 Q N -0.831 119.027 119.800 0.096 0.000 2.280 262 Q HA 0.246 4.586 4.340 -0.000 0.000 0.201 262 Q C 1.472 177.493 176.000 0.034 0.000 0.890 262 Q CA 0.461 56.301 55.803 0.062 0.000 0.947 262 Q CB 0.763 29.535 28.738 0.057 0.000 1.081 262 Q HN 0.508 nan 8.270 nan 0.000 0.502 263 G N 0.187 108.998 108.800 0.018 0.000 2.179 263 G HA2 -0.280 3.679 3.960 -0.000 0.000 0.260 263 G HA3 -0.280 3.679 3.960 -0.000 0.000 0.260 263 G C 0.031 174.926 174.900 -0.009 0.000 0.977 263 G CA -0.026 45.072 45.100 -0.003 0.000 0.641 263 G HN 0.318 nan 8.290 nan 0.000 0.533 264 N N 1.104 119.808 118.700 0.006 0.000 2.518 264 N HA 0.350 5.090 4.740 -0.000 0.000 0.266 264 N C 0.336 175.859 175.510 0.022 0.000 1.196 264 N CA 0.477 53.540 53.050 0.021 0.000 0.947 264 N CB 0.589 39.103 38.487 0.045 0.000 1.098 264 N HN 0.596 nan 8.380 nan 0.000 0.450 265 Q N 0.344 120.163 119.800 0.032 0.000 2.348 265 Q HA 0.631 4.971 4.340 -0.000 0.000 0.271 265 Q C -1.036 175.011 176.000 0.079 0.000 1.067 265 Q CA -0.922 54.904 55.803 0.038 0.000 0.839 265 Q CB 2.470 31.207 28.738 -0.001 0.000 1.354 265 Q HN 0.230 nan 8.270 nan 0.000 0.447 266 V N 1.891 121.875 119.914 0.117 0.000 2.482 266 V HA 0.221 4.341 4.120 -0.000 0.000 0.295 266 V C -0.683 175.397 176.094 -0.025 0.000 1.026 266 V CA -0.718 61.625 62.300 0.073 0.000 0.856 266 V CB 1.637 33.543 31.823 0.138 0.000 1.001 266 V HN 0.690 nan 8.190 nan 0.000 0.424 267 Q N 3.673 123.442 119.800 -0.053 0.000 2.274 267 Q HA 0.530 4.870 4.340 -0.000 0.000 0.256 267 Q C -1.290 174.630 176.000 -0.133 0.000 0.927 267 Q CA -0.745 55.000 55.803 -0.096 0.000 0.939 267 Q CB 1.355 30.051 28.738 -0.071 0.000 1.201 267 Q HN 0.571 nan 8.270 nan 0.000 0.426 268 L N 6.648 127.753 121.223 -0.197 0.000 2.375 268 L HA 0.399 4.738 4.340 -0.000 0.000 0.271 268 L C -2.015 174.773 176.870 -0.137 0.000 1.107 268 L CA -1.882 52.839 54.840 -0.198 0.000 0.806 268 L CB 0.550 42.439 42.059 -0.283 0.000 1.146 268 L HN 0.621 nan 8.230 nan 0.000 0.447 269 P HA 0.231 nan 4.420 nan 0.000 0.276 269 P C -1.047 176.189 177.300 -0.107 0.000 1.264 269 P CA -0.024 63.022 63.100 -0.091 0.000 0.769 269 P CB 0.563 32.223 31.700 -0.066 0.000 0.840 270 I N 3.402 123.900 120.570 -0.120 0.000 2.498 270 I HA 0.343 4.513 4.170 -0.000 0.000 0.290 270 I C -0.036 176.003 176.117 -0.131 0.000 1.032 270 I CA -0.753 60.463 61.300 -0.141 0.000 1.073 270 I CB 2.066 39.961 38.000 -0.174 0.000 1.251 270 I HN 0.295 nan 8.210 nan 0.000 0.426 271 Q N 6.157 125.880 119.800 -0.128 0.000 2.337 271 Q HA 0.290 4.629 4.340 -0.000 0.000 0.264 271 Q C -0.743 175.173 176.000 -0.140 0.000 1.007 271 Q CA -0.589 55.139 55.803 -0.124 0.000 0.727 271 Q CB 1.384 30.066 28.738 -0.094 0.000 1.256 271 Q HN 0.639 nan 8.270 nan 0.000 0.467 272 Q N 2.335 122.021 119.800 -0.190 0.000 2.364 272 Q HA 0.544 4.883 4.340 -0.000 0.000 0.267 272 Q C -0.454 175.472 176.000 -0.124 0.000 0.999 272 Q CA 0.024 55.687 55.803 -0.234 0.000 0.886 272 Q CB 0.911 29.345 28.738 -0.508 0.000 1.243 272 Q HN 0.643 nan 8.270 nan 0.000 0.415 273 A N 3.872 126.676 122.820 -0.026 0.000 2.386 273 A HA 0.223 4.543 4.320 -0.000 0.000 0.246 273 A C -1.496 176.099 177.584 0.019 0.000 1.089 273 A CA -1.226 50.814 52.037 0.004 0.000 0.790 273 A CB -0.372 18.640 19.000 0.020 0.000 1.042 273 A HN 0.813 nan 8.150 nan 0.000 0.497 274 P HA -0.073 nan 4.420 nan 0.000 0.218 274 P C 0.084 177.050 177.300 -0.557 0.000 1.148 274 P CA 1.498 64.444 63.100 -0.256 0.000 0.822 274 P CB 0.049 31.627 31.700 -0.203 0.000 0.784 275 H N -3.848 115.210 119.070 -0.021 0.000 2.980 275 H HA 0.164 4.720 4.556 -0.000 0.000 0.367 275 H C 1.062 176.264 175.328 -0.210 0.000 1.206 275 H CA 0.021 55.986 56.048 -0.139 0.000 1.126 275 H CB 1.252 30.935 29.762 -0.131 0.000 1.838 275 H HN -0.177 nan 8.280 nan 0.000 0.552 276 T N -1.962 112.449 114.554 -0.239 0.000 2.962 276 T HA -0.064 4.285 4.350 -0.000 0.000 0.270 276 T C 1.450 176.104 174.700 -0.076 0.000 1.088 276 T CA 1.134 63.062 62.100 -0.286 0.000 1.127 276 T CB 0.033 68.723 68.868 -0.298 0.000 0.883 276 T HN 0.438 nan 8.240 nan 0.000 0.493 277 M N 0.472 120.046 119.600 -0.043 0.000 2.382 277 M HA 0.178 4.658 4.480 -0.000 0.000 0.247 277 M C 2.157 178.399 176.300 -0.098 0.000 1.104 277 M CA 0.175 55.451 55.300 -0.041 0.000 1.030 277 M CB -0.084 32.501 32.600 -0.024 0.000 1.424 277 M HN 0.148 nan 8.290 nan 0.000 0.486 278 T N 1.358 115.875 114.554 -0.062 0.000 2.620 278 T HA -0.221 4.129 4.350 -0.000 0.000 0.267 278 T C 1.562 176.195 174.700 -0.111 0.000 1.044 278 T CA 2.028 64.087 62.100 -0.068 0.000 1.161 278 T CB -0.251 68.613 68.868 -0.007 0.000 0.862 278 T HN 0.494 nan 8.240 nan 0.000 0.438 279 E N 0.675 120.816 120.200 -0.099 0.000 2.072 279 E HA -0.146 4.204 4.350 -0.000 0.000 0.191 279 E C 2.464 178.901 176.600 -0.271 0.000 0.985 279 E CA 1.283 57.608 56.400 -0.125 0.000 0.801 279 E CB -0.112 29.553 29.700 -0.058 0.000 0.750 279 E HN 0.770 nan 8.360 nan 0.000 0.452 280 E N 0.674 120.663 120.200 -0.352 0.000 2.110 280 E HA -0.162 4.188 4.350 -0.000 0.000 0.193 280 E C 2.111 178.136 176.600 -0.959 0.000 0.988 280 E CA 1.259 57.145 56.400 -0.857 0.000 0.804 280 E CB -0.272 29.040 29.700 -0.646 0.000 0.745 280 E HN 0.034 nan 8.360 nan 0.000 0.458 281 V N 1.684 121.336 119.914 -0.437 0.000 2.343 281 V HA -0.255 3.865 4.120 -0.000 0.000 0.247 281 V C 2.600 178.649 176.094 -0.075 0.000 1.051 281 V CA 1.837 63.995 62.300 -0.236 0.000 1.036 281 V CB -0.641 30.960 31.823 -0.370 0.000 0.654 281 V HN 0.512 nan 8.190 nan 0.000 0.451 282 A N -0.107 122.626 122.820 -0.145 0.000 1.902 282 A HA -0.115 4.205 4.320 -0.000 0.000 0.217 282 A C 2.411 179.934 177.584 -0.101 0.000 1.181 282 A CA 2.080 54.070 52.037 -0.079 0.000 0.623 282 A CB -0.731 18.214 19.000 -0.092 0.000 0.818 282 A HN 0.564 nan 8.150 nan 0.000 0.443 283 A N -0.906 121.742 122.820 -0.286 0.000 1.898 283 A HA 0.069 4.388 4.320 -0.000 0.000 0.216 283 A C 1.887 179.413 177.584 -0.097 0.000 1.181 283 A CA 1.523 53.431 52.037 -0.215 0.000 0.620 283 A CB -0.709 17.992 19.000 -0.498 0.000 0.819 283 A HN 0.429 nan 8.150 nan 0.000 0.442 284 F N 0.347 120.147 119.950 -0.251 0.000 2.134 284 F HA -0.060 4.466 4.527 -0.000 0.000 0.299 284 F C 2.820 178.514 175.800 -0.178 0.000 1.097 284 F CA 0.360 58.122 58.000 -0.395 0.000 1.264 284 F CB -1.248 37.567 39.000 -0.308 0.000 1.001 284 F HN 0.265 nan 8.300 nan 0.000 0.479 285 A N -0.712 122.172 122.820 0.107 0.000 1.902 285 A HA -0.259 4.061 4.320 -0.000 0.000 0.217 285 A C 2.075 179.637 177.584 -0.038 0.000 1.181 285 A CA 2.018 54.007 52.037 -0.080 0.000 0.623 285 A CB -1.247 17.604 19.000 -0.248 0.000 0.818 285 A HN 0.471 nan 8.150 nan 0.000 0.443 286 H N -1.284 117.745 119.070 -0.069 0.000 2.387 286 H HA -0.092 4.464 4.556 -0.000 0.000 0.299 286 H C 1.872 177.156 175.328 -0.074 0.000 1.090 286 H CA 2.072 58.088 56.048 -0.052 0.000 1.332 286 H CB -0.192 29.560 29.762 -0.017 0.000 1.386 286 H HN 0.380 nan 8.280 nan 0.000 0.516 287 M N -0.072 119.452 119.600 -0.126 0.000 2.086 287 M HA -0.078 4.402 4.480 -0.000 0.000 0.261 287 M C 1.958 177.954 176.300 -0.507 0.000 1.067 287 M CA 1.605 56.714 55.300 -0.319 0.000 1.116 287 M CB -0.473 31.977 32.600 -0.249 0.000 1.348 287 M HN 0.398 nan 8.290 nan 0.000 0.407 288 I N -0.618 119.694 120.570 -0.430 0.000 2.226 288 I HA -0.322 3.848 4.170 -0.000 0.000 0.245 288 I C 2.313 178.343 176.117 -0.145 0.000 1.100 288 I CA 1.425 62.518 61.300 -0.346 0.000 1.374 288 I CB -0.490 37.376 38.000 -0.225 0.000 1.057 288 I HN 0.421 nan 8.210 nan 0.000 0.413 289 Q N 0.059 119.770 119.800 -0.147 0.000 2.096 289 Q HA -0.050 4.289 4.340 -0.000 0.000 0.197 289 Q C 0.486 176.411 176.000 -0.125 0.000 0.964 289 Q CA 0.887 56.632 55.803 -0.097 0.000 0.838 289 Q CB 0.244 28.940 28.738 -0.070 0.000 0.906 289 Q HN 0.510 nan 8.270 nan 0.000 0.444 290 Q N 0.530 120.174 119.800 -0.259 0.000 3.064 290 Q HA 0.292 4.632 4.340 -0.000 0.000 0.258 290 Q C -2.535 173.290 176.000 -0.290 0.000 0.972 290 Q CA -1.808 53.833 55.803 -0.270 0.000 0.761 290 Q CB 1.675 30.218 28.738 -0.325 0.000 1.281 290 Q HN 0.028 nan 8.270 nan 0.000 0.455 291 P HA -0.076 nan 4.420 nan 0.000 0.263 291 P C -0.664 176.603 177.300 -0.055 0.000 1.195 291 P CA 0.239 63.295 63.100 -0.073 0.000 0.762 291 P CB 0.522 32.296 31.700 0.123 0.000 0.799 292 D N 3.672 124.028 120.400 -0.072 0.000 2.477 292 D HA 0.119 4.759 4.640 -0.000 0.000 0.239 292 D C 0.946 177.256 176.300 0.017 0.000 1.102 292 D CA -0.283 53.700 54.000 -0.028 0.000 0.901 292 D CB 0.261 41.039 40.800 -0.037 0.000 1.026 292 D HN 0.170 nan 8.370 nan 0.000 0.515 293 L N 2.712 123.982 121.223 0.078 0.000 2.201 293 L HA -0.092 4.248 4.340 -0.000 0.000 0.212 293 L C 1.807 178.763 176.870 0.143 0.000 1.105 293 L CA 0.744 55.684 54.840 0.168 0.000 0.775 293 L CB -0.242 41.901 42.059 0.141 0.000 0.913 293 L HN 0.380 nan 8.230 nan 0.000 0.440 294 N N -0.055 118.686 118.700 0.068 0.000 2.142 294 N HA -0.207 4.532 4.740 -0.000 0.000 0.186 294 N C 1.780 177.301 175.510 0.019 0.000 1.023 294 N CA 0.709 53.786 53.050 0.045 0.000 0.852 294 N CB -0.046 38.460 38.487 0.031 0.000 0.998 294 N HN 0.126 nan 8.380 nan 0.000 0.424 295 L N 0.280 121.483 121.223 -0.033 0.000 2.056 295 L HA -0.145 4.194 4.340 -0.000 0.000 0.207 295 L C 2.052 178.695 176.870 -0.378 0.000 1.078 295 L CA 1.483 56.228 54.840 -0.158 0.000 0.749 295 L CB -0.826 41.115 42.059 -0.197 0.000 0.901 295 L HN 0.191 nan 8.230 nan 0.000 0.433 296 Y N 0.137 120.189 120.300 -0.412 0.000 2.128 296 Y HA -0.300 4.250 4.550 -0.000 0.000 0.284 296 Y C 2.518 178.477 175.900 0.099 0.000 1.154 296 Y CA 2.051 60.018 58.100 -0.223 0.000 1.149 296 Y CB -0.434 38.079 38.460 0.087 0.000 0.976 296 Y HN 0.322 nan 8.280 nan 0.000 0.505 297 Q N -0.374 119.407 119.800 -0.033 0.000 2.135 297 Q HA -0.166 4.174 4.340 -0.000 0.000 0.204 297 Q C 2.424 178.495 176.000 0.118 0.000 0.981 297 Q CA 2.260 58.041 55.803 -0.037 0.000 0.856 297 Q CB -1.147 27.607 28.738 0.028 0.000 0.902 297 Q HN 0.736 nan 8.270 nan 0.000 0.425 298 T N -2.696 111.952 114.554 0.156 0.000 2.867 298 T HA -0.125 4.224 4.350 -0.000 0.000 0.268 298 T C 1.472 176.501 174.700 0.548 0.000 1.057 298 T CA 0.740 63.022 62.100 0.303 0.000 1.136 298 T CB -0.271 68.760 68.868 0.271 0.000 0.874 298 T HN 0.179 nan 8.240 nan 0.000 0.466 299 W N 1.581 123.100 121.300 0.365 0.000 2.355 299 W HA 0.253 4.913 4.660 -0.000 0.000 0.309 299 W C 2.296 179.020 176.519 0.342 0.000 1.206 299 W CA -0.402 57.195 57.345 0.420 0.000 1.284 299 W CB -1.358 28.458 29.460 0.593 0.000 1.145 299 W HN 0.285 nan 8.180 nan 0.000 0.502 300 L N -1.208 120.322 121.223 0.512 0.000 2.012 300 L HA -0.283 4.057 4.340 -0.000 0.000 0.210 300 L C 2.445 179.657 176.870 0.568 0.000 1.073 300 L CA 1.864 57.006 54.840 0.504 0.000 0.748 300 L CB -1.283 40.837 42.059 0.102 0.000 0.891 300 L HN -0.051 nan 8.230 nan 0.000 0.431 301 Y N 0.940 121.428 120.300 0.313 0.000 2.200 301 Y HA -0.268 4.282 4.550 -0.000 0.000 0.290 301 Y C 2.340 178.369 175.900 0.215 0.000 1.137 301 Y CA 1.741 60.005 58.100 0.274 0.000 1.163 301 Y CB -0.034 38.544 38.460 0.197 0.000 0.988 301 Y HN 0.204 nan 8.280 nan 0.000 0.518 302 D N -0.046 120.577 120.400 0.371 0.000 2.117 302 D HA -0.160 4.480 4.640 -0.000 0.000 0.198 302 D C 2.266 178.467 176.300 -0.166 0.000 0.982 302 D CA 1.379 55.464 54.000 0.142 0.000 0.828 302 D CB -0.581 40.339 40.800 0.200 0.000 0.967 302 D HN 0.463 nan 8.370 nan 0.000 0.464 303 A N 0.766 123.515 122.820 -0.118 0.000 1.908 303 A HA -0.060 4.260 4.320 -0.000 0.000 0.218 303 A C 2.388 179.705 177.584 -0.446 0.000 1.181 303 A CA 2.173 53.976 52.037 -0.389 0.000 0.627 303 A CB -1.163 17.551 19.000 -0.478 0.000 0.818 303 A HN 0.305 nan 8.150 nan 0.000 0.445 304 G N -0.622 108.070 108.800 -0.180 0.000 2.440 304 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.218 304 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.218 304 G C 1.828 176.670 174.900 -0.096 0.000 1.154 304 G CA 1.395 46.468 45.100 -0.044 0.000 0.767 304 G HN 0.500 nan 8.290 nan 0.000 0.552 305 S N -0.032 115.560 115.700 -0.180 0.000 2.368 305 S HA -0.114 4.356 4.470 -0.000 0.000 0.225 305 S C 2.504 176.958 174.600 -0.244 0.000 1.030 305 S CA 1.193 59.287 58.200 -0.177 0.000 0.999 305 S CB -0.298 62.835 63.200 -0.112 0.000 0.844 305 S HN 0.194 nan 8.310 nan 0.000 0.459 306 V N 1.509 121.155 119.914 -0.447 0.000 2.295 306 V HA -0.212 3.908 4.120 -0.000 0.000 0.246 306 V C 2.025 177.779 176.094 -0.567 0.000 1.049 306 V CA 1.967 63.888 62.300 -0.632 0.000 1.024 306 V CB -0.849 30.274 31.823 -1.167 0.000 0.648 306 V HN 0.523 nan 8.190 nan 0.000 0.447 307 H N -0.118 118.737 119.070 -0.360 0.000 2.423 307 H HA -0.102 4.454 4.556 -0.000 0.000 0.297 307 H C 2.354 177.601 175.328 -0.134 0.000 1.075 307 H CA 1.544 57.432 56.048 -0.266 0.000 1.342 307 H CB 0.010 29.554 29.762 -0.364 0.000 1.395 307 H HN 0.514 nan 8.280 nan 0.000 0.530 308 E N 0.452 120.639 120.200 -0.022 0.000 2.077 308 E HA -0.151 4.198 4.350 -0.000 0.000 0.193 308 E C 1.960 178.582 176.600 0.038 0.000 0.989 308 E CA 1.003 57.428 56.400 0.041 0.000 0.800 308 E CB -0.029 29.697 29.700 0.042 0.000 0.746 308 E HN 0.420 nan 8.360 nan 0.000 0.452 309 L N 0.495 121.686 121.223 -0.053 0.000 2.056 309 L HA -0.175 4.165 4.340 -0.000 0.000 0.207 309 L C 2.438 179.269 176.870 -0.066 0.000 1.078 309 L CA 0.730 55.531 54.840 -0.065 0.000 0.749 309 L CB -0.336 41.655 42.059 -0.114 0.000 0.901 309 L HN 0.164 nan 8.230 nan 0.000 0.433 310 L N -1.475 119.689 121.223 -0.098 0.000 2.042 310 L HA -0.290 4.050 4.340 -0.000 0.000 0.210 310 L C 2.620 179.492 176.870 0.003 0.000 1.076 310 L CA 1.492 56.278 54.840 -0.090 0.000 0.749 310 L CB -0.621 41.376 42.059 -0.104 0.000 0.893 310 L HN 0.197 nan 8.230 nan 0.000 0.432 311 Y N 0.535 120.799 120.300 -0.061 0.000 2.200 311 Y HA -0.252 4.298 4.550 -0.000 0.000 0.290 311 Y C 2.692 178.583 175.900 -0.016 0.000 1.137 311 Y CA 2.018 60.100 58.100 -0.029 0.000 1.163 311 Y CB -0.399 38.054 38.460 -0.012 0.000 0.988 311 Y HN 0.069 nan 8.280 nan 0.000 0.518 312 T N 0.548 115.135 114.554 0.054 0.000 2.746 312 T HA -0.218 4.132 4.350 -0.000 0.000 0.267 312 T C 1.925 176.608 174.700 -0.027 0.000 1.039 312 T CA 1.990 64.090 62.100 -0.001 0.000 1.142 312 T CB -0.285 68.610 68.868 0.046 0.000 0.866 312 T HN 0.329 nan 8.240 nan 0.000 0.444 313 M N 0.420 120.004 119.600 -0.025 0.000 2.175 313 M HA -0.021 4.458 4.480 -0.000 0.000 0.264 313 M C 2.491 178.810 176.300 0.032 0.000 1.063 313 M CA 1.490 56.794 55.300 0.007 0.000 1.119 313 M CB -0.324 32.211 32.600 -0.107 0.000 1.377 313 M HN 0.073 nan 8.290 nan 0.000 0.415 314 R N 0.096 120.564 120.500 -0.053 0.000 2.081 314 R HA -0.164 4.176 4.340 -0.000 0.000 0.235 314 R C 2.223 178.473 176.300 -0.084 0.000 1.131 314 R CA 1.507 57.575 56.100 -0.053 0.000 0.960 314 R CB -0.409 29.827 30.300 -0.107 0.000 0.856 314 R HN 0.520 nan 8.270 nan 0.000 0.436 315 Q N -0.303 119.401 119.800 -0.160 0.000 2.061 315 Q HA -0.167 4.173 4.340 -0.000 0.000 0.204 315 Q C 2.291 178.257 176.000 -0.055 0.000 0.984 315 Q CA 2.224 57.941 55.803 -0.143 0.000 0.846 315 Q CB -0.275 28.358 28.738 -0.176 0.000 0.902 315 Q HN 0.509 nan 8.270 nan 0.000 0.421 316 T N -1.640 112.910 114.554 -0.007 0.000 2.867 316 T HA -0.010 4.340 4.350 -0.000 0.000 0.268 316 T C 1.817 176.521 174.700 0.007 0.000 1.057 316 T CA 1.031 63.149 62.100 0.030 0.000 1.136 316 T CB -0.131 68.789 68.868 0.087 0.000 0.874 316 T HN 0.259 nan 8.240 nan 0.000 0.466 317 A N 0.886 123.715 122.820 0.016 0.000 2.178 317 A HA 0.583 4.903 4.320 -0.000 0.000 0.211 317 A C 1.947 179.472 177.584 -0.099 0.000 1.157 317 A CA 0.577 52.573 52.037 -0.070 0.000 0.780 317 A CB -0.927 18.114 19.000 0.068 0.000 0.828 317 A HN 1.459 nan 8.150 nan 0.000 0.476 318 G N -0.340 108.426 108.800 -0.057 0.000 2.225 318 G HA2 -0.210 3.749 3.960 -0.000 0.000 0.264 318 G HA3 -0.210 3.749 3.960 -0.000 0.000 0.264 318 G C -0.092 174.783 174.900 -0.042 0.000 1.060 318 G CA 0.279 45.345 45.100 -0.057 0.000 0.833 318 G HN 0.483 nan 8.290 nan 0.000 0.498 319 I N 0.514 121.068 120.570 -0.026 0.000 2.297 319 I HA 0.434 4.604 4.170 -0.000 0.000 0.291 319 I C 1.026 177.127 176.117 -0.026 0.000 1.033 319 I CA -0.459 60.836 61.300 -0.009 0.000 1.253 319 I CB 0.685 38.703 38.000 0.030 0.000 1.396 319 I HN 0.148 nan 8.210 nan 0.000 0.476 320 R N 0.000 120.488 120.500 -0.020 0.000 2.786 320 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 320 R CA 0.000 56.088 56.100 -0.020 0.000 0.921 320 R CB 0.000 30.288 30.300 -0.020 0.000 0.687 320 R HN 0.000 nan 8.270 nan 0.000 0.535