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 1xdm_1_C DATA FIRST_RESID 6 DATA SEQUENCE ALTQEQKKEL SEIAQSIVAN GKGILAADES VGTMGNRLQR IKVENTEENR DATA SEQUENCE RQFREILFSV DSSINQSIGG VILFHETLYQ KDSQGKLFRN ILKEKGIVVG DATA SEQUENCE IKLDXXXXXX XXXXXXXXXX XXXXLSERCA QYKKDGVDFG KWXXXXXXXX DATA SEQUENCE XXXSSLAIQE NANALARYAS ICQQNGLVPI VEPEVIPXXX XDLEHCQYVT DATA SEQUENCE EKVLAAVYKA LNDHHVYLEG TLLKPNMVTX XXXXXKKYTP EQVAMATVTA DATA SEQUENCE LHRTVPAAVP GICFLSGGMS EEDATLNLNA INLCPLPKPW KLSFSYGRAL DATA SEQUENCE QASALAAWGG KAANKEATQE AFMKRAMANC QAAKGQYVHT 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 6 A HA 0.000 nan 4.320 nan 0.000 0.244 6 A C 0.000 177.606 177.584 0.036 0.000 1.274 6 A CA 0.000 52.078 52.037 0.068 0.000 0.836 6 A CB 0.000 19.024 19.000 0.040 0.000 0.831 7 L N 2.616 123.847 121.223 0.013 0.000 2.685 7 L HA 0.045 4.385 4.340 -0.000 0.000 0.305 7 L C 0.928 177.765 176.870 -0.055 0.000 1.258 7 L CA 1.046 55.850 54.840 -0.060 0.000 0.876 7 L CB 0.033 41.997 42.059 -0.158 0.000 1.124 7 L HN 0.652 nan 8.230 nan 0.000 0.507 8 T N -0.752 113.756 114.554 -0.076 0.000 2.829 8 T HA 0.228 4.578 4.350 -0.000 0.000 0.282 8 T C 0.532 175.182 174.700 -0.083 0.000 0.990 8 T CA -0.923 61.143 62.100 -0.057 0.000 1.028 8 T CB 1.988 70.830 68.868 -0.043 0.000 0.951 8 T HN 0.566 nan 8.240 nan 0.000 0.460 9 Q N 1.239 121.007 119.800 -0.054 0.000 2.103 9 Q HA -0.272 4.068 4.340 -0.000 0.000 0.213 9 Q C 2.088 178.048 176.000 -0.066 0.000 1.008 9 Q CA 2.614 58.387 55.803 -0.051 0.000 0.879 9 Q CB -0.402 28.326 28.738 -0.017 0.000 0.946 9 Q HN 0.945 nan 8.270 nan 0.000 0.413 10 E N -0.646 119.523 120.200 -0.051 0.000 2.153 10 E HA -0.248 4.102 4.350 -0.000 0.000 0.194 10 E C 1.833 178.392 176.600 -0.068 0.000 0.988 10 E CA 1.205 57.577 56.400 -0.046 0.000 0.811 10 E CB -0.099 29.582 29.700 -0.031 0.000 0.746 10 E HN 0.571 nan 8.360 nan 0.000 0.466 11 Q N 0.065 119.809 119.800 -0.094 0.000 2.436 11 Q HA -0.097 4.243 4.340 -0.000 0.000 0.209 11 Q C 1.638 177.523 176.000 -0.193 0.000 0.965 11 Q CA 0.721 56.455 55.803 -0.114 0.000 0.910 11 Q CB 0.242 28.916 28.738 -0.107 0.000 0.980 11 Q HN 0.178 nan 8.270 nan 0.000 0.491 12 K N 0.100 120.338 120.400 -0.270 0.000 2.076 12 K HA -0.088 4.232 4.320 -0.000 0.000 0.204 12 K C 1.980 178.482 176.600 -0.163 0.000 1.051 12 K CA 0.816 56.814 56.287 -0.483 0.000 0.949 12 K CB 0.009 32.164 32.500 -0.575 0.000 0.726 12 K HN 0.005 nan 8.250 nan 0.000 0.443 13 K N 1.593 121.949 120.400 -0.074 0.000 2.059 13 K HA -0.270 4.050 4.320 -0.000 0.000 0.212 13 K C 2.086 178.686 176.600 -0.000 0.000 1.050 13 K CA 1.800 58.082 56.287 -0.008 0.000 0.927 13 K CB 0.045 32.538 32.500 -0.011 0.000 0.714 13 K HN 0.157 nan 8.250 nan 0.000 0.447 14 E N 0.359 120.546 120.200 -0.023 0.000 2.028 14 E HA -0.173 4.177 4.350 -0.000 0.000 0.191 14 E C 2.180 178.786 176.600 0.010 0.000 0.988 14 E CA 1.031 57.426 56.400 -0.008 0.000 0.799 14 E CB -0.043 29.646 29.700 -0.019 0.000 0.755 14 E HN 0.293 nan 8.360 nan 0.000 0.447 15 L N 0.512 121.730 121.223 -0.007 0.000 2.042 15 L HA -0.223 4.117 4.340 -0.000 0.000 0.210 15 L C 2.796 179.726 176.870 0.099 0.000 1.076 15 L CA 1.256 56.118 54.840 0.037 0.000 0.749 15 L CB -0.515 41.546 42.059 0.004 0.000 0.893 15 L HN 0.196 nan 8.230 nan 0.000 0.432 16 S N -0.129 115.653 115.700 0.135 0.000 2.349 16 S HA -0.226 4.244 4.470 -0.000 0.000 0.216 16 S C 1.818 176.461 174.600 0.070 0.000 1.033 16 S CA 1.550 59.841 58.200 0.152 0.000 1.021 16 S CB -0.188 63.120 63.200 0.179 0.000 0.968 16 S HN 0.402 nan 8.310 nan 0.000 0.426 17 E N 0.240 120.471 120.200 0.051 0.000 2.187 17 E HA -0.168 4.182 4.350 -0.000 0.000 0.199 17 E C 1.978 178.594 176.600 0.027 0.000 1.004 17 E CA 1.472 57.890 56.400 0.031 0.000 0.813 17 E CB -0.270 29.444 29.700 0.023 0.000 0.736 17 E HN 0.590 nan 8.360 nan 0.000 0.468 18 I N 0.395 120.986 120.570 0.035 0.000 2.235 18 I HA -0.179 3.991 4.170 -0.000 0.000 0.241 18 I C 2.531 178.660 176.117 0.019 0.000 1.085 18 I CA 0.750 62.076 61.300 0.043 0.000 1.378 18 I CB -0.300 37.742 38.000 0.069 0.000 1.076 18 I HN 0.060 nan 8.210 nan 0.000 0.415 19 A N 0.055 122.878 122.820 0.006 0.000 1.972 19 A HA -0.243 4.077 4.320 -0.000 0.000 0.219 19 A C 2.238 179.784 177.584 -0.063 0.000 1.169 19 A CA 1.581 53.587 52.037 -0.052 0.000 0.635 19 A CB -0.517 18.462 19.000 -0.036 0.000 0.810 19 A HN 0.467 nan 8.150 nan 0.000 0.446 20 Q N -0.199 119.586 119.800 -0.025 0.000 2.096 20 Q HA -0.096 4.243 4.340 -0.000 0.000 0.197 20 Q C 2.324 178.308 176.000 -0.026 0.000 0.964 20 Q CA 1.507 57.297 55.803 -0.022 0.000 0.838 20 Q CB -0.119 28.619 28.738 0.000 0.000 0.906 20 Q HN 0.828 nan 8.270 nan 0.000 0.444 21 S N 0.084 115.776 115.700 -0.014 0.000 2.500 21 S HA -0.083 4.387 4.470 -0.000 0.000 0.239 21 S C 1.682 176.267 174.600 -0.026 0.000 0.989 21 S CA 0.671 58.865 58.200 -0.010 0.000 0.951 21 S CB -0.323 62.880 63.200 0.005 0.000 0.759 21 S HN 0.289 nan 8.310 nan 0.000 0.523 22 I N 1.313 121.847 120.570 -0.059 0.000 2.584 22 I HA 0.034 4.204 4.170 -0.000 0.000 0.255 22 I C 0.342 176.383 176.117 -0.127 0.000 1.145 22 I CA 0.495 61.731 61.300 -0.106 0.000 1.462 22 I CB 0.233 38.104 38.000 -0.215 0.000 1.102 22 I HN 0.275 nan 8.210 nan 0.000 0.433 23 V N -1.693 118.157 119.914 -0.107 0.000 2.383 23 V HA 0.649 4.769 4.120 -0.000 0.000 0.261 23 V C 0.376 176.449 176.094 -0.036 0.000 0.987 23 V CA -0.314 61.933 62.300 -0.088 0.000 0.853 23 V CB 0.267 32.025 31.823 -0.108 0.000 1.095 23 V HN 0.095 nan 8.190 nan 0.000 0.461 24 A N 3.408 126.217 122.820 -0.020 0.000 1.969 24 A HA 0.335 4.655 4.320 -0.000 0.000 0.205 24 A C 1.017 178.609 177.584 0.013 0.000 1.364 24 A CA 0.494 52.530 52.037 -0.001 0.000 0.756 24 A CB -0.002 18.998 19.000 -0.001 0.000 0.988 24 A HN 0.691 nan 8.150 nan 0.000 0.490 25 N N 0.110 118.820 118.700 0.017 0.000 3.114 25 N HA 0.421 5.161 4.740 -0.000 0.000 0.289 25 N C 0.325 175.861 175.510 0.044 0.000 1.519 25 N CA 0.235 53.301 53.050 0.028 0.000 1.026 25 N CB 0.744 39.245 38.487 0.024 0.000 1.306 25 N HN 0.549 nan 8.380 nan 0.000 0.495 26 G N 1.031 109.863 108.800 0.053 0.000 2.283 26 G HA2 -0.349 3.610 3.960 -0.000 0.000 0.280 26 G HA3 -0.349 3.610 3.960 -0.000 0.000 0.280 26 G C 0.083 175.056 174.900 0.122 0.000 1.029 26 G CA 0.405 45.557 45.100 0.086 0.000 0.840 26 G HN 0.410 nan 8.290 nan 0.000 0.505 27 K N -0.270 120.172 120.400 0.070 0.000 2.098 27 K HA 0.592 4.912 4.320 -0.000 0.000 0.261 27 K C 1.044 177.582 176.600 -0.103 0.000 0.987 27 K CA 0.163 56.481 56.287 0.051 0.000 0.916 27 K CB 1.122 33.620 32.500 -0.002 0.000 1.039 27 K HN 0.252 nan 8.250 nan 0.000 0.455 28 G N 1.511 110.107 108.800 -0.340 0.000 3.107 28 G HA2 0.627 4.586 3.960 -0.000 0.000 0.232 28 G HA3 0.627 4.586 3.960 -0.000 0.000 0.232 28 G C -0.963 173.445 174.900 -0.820 0.000 1.339 28 G CA -0.694 43.603 45.100 -1.338 0.000 1.033 28 G HN 0.487 nan 8.290 nan 0.000 0.567 29 I N 0.209 120.221 120.570 -0.929 0.000 2.545 29 I HA 0.310 4.480 4.170 -0.000 0.000 0.292 29 I C -1.175 174.846 176.117 -0.160 0.000 1.040 29 I CA -0.704 60.372 61.300 -0.372 0.000 1.068 29 I CB 2.280 40.085 38.000 -0.324 0.000 1.251 29 I HN 0.283 nan 8.210 nan 0.000 0.424 30 L N 6.507 127.758 121.223 0.047 0.000 2.307 30 L HA 0.647 4.987 4.340 -0.000 0.000 0.282 30 L C 0.138 177.109 176.870 0.169 0.000 1.051 30 L CA 0.033 54.981 54.840 0.180 0.000 0.804 30 L CB 1.445 43.666 42.059 0.269 0.000 1.197 30 L HN 0.660 nan 8.230 nan 0.000 0.431 31 A N 4.918 127.852 122.820 0.189 0.000 3.094 31 A HA 0.652 4.972 4.320 -0.000 0.000 0.288 31 A C 0.635 178.305 177.584 0.143 0.000 1.519 31 A CA 0.125 52.260 52.037 0.163 0.000 1.227 31 A CB -0.620 18.481 19.000 0.168 0.000 1.175 31 A HN 1.007 nan 8.150 nan 0.000 0.568 32 A N 1.530 124.434 122.820 0.140 0.000 2.797 32 A HA 0.373 4.693 4.320 -0.000 0.000 0.287 32 A C 0.561 178.229 177.584 0.140 0.000 1.369 32 A CA 0.337 52.443 52.037 0.115 0.000 0.968 32 A CB -0.401 18.689 19.000 0.150 0.000 1.069 32 A HN 0.619 nan 8.150 nan 0.000 0.571 33 D N -1.080 119.404 120.400 0.140 0.000 2.559 33 D HA 0.134 4.774 4.640 -0.000 0.000 0.234 33 D C -0.383 175.993 176.300 0.126 0.000 1.226 33 D CA -0.280 53.836 54.000 0.193 0.000 0.830 33 D CB -0.384 40.523 40.800 0.179 0.000 1.028 33 D HN 0.290 nan 8.370 nan 0.000 0.492 34 E N 1.155 121.365 120.200 0.017 0.000 2.383 34 E HA 0.133 4.483 4.350 -0.000 0.000 0.257 34 E C 0.428 176.809 176.600 -0.365 0.000 1.079 34 E CA -0.087 56.257 56.400 -0.092 0.000 0.934 34 E CB 0.407 30.065 29.700 -0.068 0.000 0.978 34 E HN 0.335 nan 8.360 nan 0.000 0.462 35 S N 1.683 117.164 115.700 -0.366 0.000 2.542 35 S HA -0.109 4.361 4.470 -0.000 0.000 0.287 35 S C 1.547 175.692 174.600 -0.759 0.000 1.315 35 S CA -0.417 57.353 58.200 -0.716 0.000 1.037 35 S CB 0.646 63.737 63.200 -0.182 0.000 0.822 35 S HN 0.327 nan 8.310 nan 0.000 0.513 36 V N 3.156 122.528 119.914 -0.902 0.000 2.236 36 V HA -0.275 3.845 4.120 -0.000 0.000 0.255 36 V C 2.797 178.761 176.094 -0.217 0.000 1.068 36 V CA 2.527 64.582 62.300 -0.409 0.000 1.044 36 V CB -2.199 29.554 31.823 -0.116 0.000 0.653 36 V HN 1.073 nan 8.190 nan 0.000 0.448 37 G N -1.043 107.668 108.800 -0.150 0.000 2.433 37 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.216 37 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.216 37 G C 1.564 176.405 174.900 -0.097 0.000 1.186 37 G CA 1.604 46.650 45.100 -0.091 0.000 0.779 37 G HN 0.477 nan 8.290 nan 0.000 0.543 38 T N 1.167 115.652 114.554 -0.116 0.000 2.493 38 T HA -0.360 3.990 4.350 -0.000 0.000 0.256 38 T C 2.248 176.896 174.700 -0.088 0.000 1.195 38 T CA 2.213 64.258 62.100 -0.093 0.000 1.183 38 T CB -0.417 68.390 68.868 -0.102 0.000 0.863 38 T HN 0.189 nan 8.240 nan 0.000 0.418 39 M N 1.303 120.833 119.600 -0.118 0.000 2.152 39 M HA -0.179 4.301 4.480 -0.000 0.000 0.251 39 M C 2.225 178.487 176.300 -0.064 0.000 1.080 39 M CA 2.270 57.517 55.300 -0.087 0.000 1.079 39 M CB -1.248 31.291 32.600 -0.102 0.000 1.317 39 M HN 0.372 nan 8.290 nan 0.000 0.404 40 G N 0.118 108.879 108.800 -0.064 0.000 2.513 40 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.219 40 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.219 40 G C 1.173 176.048 174.900 -0.041 0.000 1.160 40 G CA 1.415 46.488 45.100 -0.045 0.000 0.767 40 G HN 0.683 nan 8.290 nan 0.000 0.571 41 N N 0.435 119.109 118.700 -0.043 0.000 2.550 41 N HA -0.011 4.729 4.740 -0.000 0.000 0.186 41 N C 1.923 177.408 175.510 -0.041 0.000 1.110 41 N CA 0.293 53.321 53.050 -0.037 0.000 0.912 41 N CB -0.093 38.375 38.487 -0.032 0.000 0.968 41 N HN 0.285 nan 8.380 nan 0.000 0.448 42 R N 0.759 121.229 120.500 -0.050 0.000 2.090 42 R HA 0.202 4.542 4.340 -0.000 0.000 0.219 42 R C 1.964 178.217 176.300 -0.078 0.000 1.100 42 R CA 0.338 56.400 56.100 -0.063 0.000 0.991 42 R CB -0.261 29.997 30.300 -0.070 0.000 0.893 42 R HN 0.274 nan 8.270 nan 0.000 0.443 43 L N 0.878 122.060 121.223 -0.067 0.000 2.599 43 L HA 0.038 4.378 4.340 -0.000 0.000 0.230 43 L C 2.260 179.099 176.870 -0.051 0.000 1.141 43 L CA 0.319 55.123 54.840 -0.059 0.000 0.877 43 L CB -0.271 41.772 42.059 -0.026 0.000 1.009 43 L HN 0.073 nan 8.230 nan 0.000 0.447 44 Q N 1.223 120.995 119.800 -0.047 0.000 1.994 44 Q HA -0.143 4.197 4.340 -0.000 0.000 0.198 44 Q C 2.269 178.244 176.000 -0.041 0.000 0.976 44 Q CA 1.544 57.323 55.803 -0.040 0.000 0.828 44 Q CB 0.093 28.811 28.738 -0.034 0.000 0.894 44 Q HN 0.184 nan 8.270 nan 0.000 0.432 45 R N 0.410 120.885 120.500 -0.042 0.000 2.113 45 R HA -0.143 4.197 4.340 -0.000 0.000 0.244 45 R C 2.216 178.491 176.300 -0.042 0.000 1.142 45 R CA 1.946 58.023 56.100 -0.038 0.000 0.953 45 R CB -0.892 29.386 30.300 -0.036 0.000 0.860 45 R HN 0.617 nan 8.270 nan 0.000 0.438 46 I N -1.245 119.293 120.570 -0.053 0.000 3.444 46 I HA 0.084 4.254 4.170 -0.000 0.000 0.287 46 I C -0.534 175.543 176.117 -0.066 0.000 1.302 46 I CA 0.173 61.439 61.300 -0.057 0.000 1.368 46 I CB -0.354 37.607 38.000 -0.066 0.000 1.048 46 I HN 0.015 nan 8.210 nan 0.000 0.487 47 K N 0.900 121.265 120.400 -0.058 0.000 3.585 47 K HA -0.060 4.260 4.320 -0.000 0.000 0.275 47 K C -0.894 175.663 176.600 -0.073 0.000 1.026 47 K CA 0.136 56.389 56.287 -0.057 0.000 0.800 47 K CB -1.856 30.613 32.500 -0.052 0.000 1.401 47 K HN 0.320 nan 8.250 nan 0.000 0.453 48 V N 0.250 120.121 119.914 -0.070 0.000 3.040 48 V HA 0.342 4.462 4.120 -0.000 0.000 0.312 48 V C 0.332 176.397 176.094 -0.049 0.000 1.115 48 V CA -1.119 61.133 62.300 -0.080 0.000 0.998 48 V CB 2.209 33.968 31.823 -0.106 0.000 1.042 48 V HN 0.198 nan 8.190 nan 0.000 0.433 49 E N 1.658 121.833 120.200 -0.041 0.000 2.349 49 E HA 0.190 4.540 4.350 -0.000 0.000 0.265 49 E C -0.407 176.191 176.600 -0.003 0.000 1.064 49 E CA -0.224 56.163 56.400 -0.022 0.000 0.886 49 E CB 0.904 30.593 29.700 -0.019 0.000 1.036 49 E HN 0.667 nan 8.360 nan 0.000 0.413 50 N N 0.978 119.677 118.700 -0.001 0.000 2.406 50 N HA 0.112 4.852 4.740 -0.000 0.000 0.251 50 N C -1.128 174.394 175.510 0.020 0.000 1.069 50 N CA 0.083 53.138 53.050 0.009 0.000 0.947 50 N CB 0.475 38.959 38.487 -0.006 0.000 1.111 50 N HN 0.178 nan 8.380 nan 0.000 0.497 51 T N 1.526 116.105 114.554 0.042 0.000 2.907 51 T HA 0.102 4.452 4.350 -0.000 0.000 0.292 51 T C 0.884 175.624 174.700 0.066 0.000 1.043 51 T CA -0.651 61.478 62.100 0.049 0.000 1.003 51 T CB 1.865 70.766 68.868 0.055 0.000 1.084 51 T HN 0.425 nan 8.240 nan 0.000 0.483 52 E N 0.589 120.825 120.200 0.061 0.000 2.472 52 E HA -0.111 4.239 4.350 -0.000 0.000 0.200 52 E C 1.183 177.837 176.600 0.090 0.000 1.046 52 E CA 0.943 57.386 56.400 0.073 0.000 0.871 52 E CB 0.347 30.080 29.700 0.056 0.000 0.806 52 E HN 0.601 nan 8.360 nan 0.000 0.533 53 E N 0.159 120.414 120.200 0.092 0.000 2.134 53 E HA 0.018 4.368 4.350 -0.000 0.000 0.194 53 E C 1.635 178.333 176.600 0.164 0.000 0.937 53 E CA 0.584 57.050 56.400 0.111 0.000 0.874 53 E CB -0.301 29.453 29.700 0.090 0.000 0.853 53 E HN 0.081 nan 8.360 nan 0.000 0.471 54 N N 1.384 120.189 118.700 0.176 0.000 2.049 54 N HA -0.236 4.504 4.740 -0.000 0.000 0.198 54 N C 1.827 177.507 175.510 0.283 0.000 1.030 54 N CA 1.664 54.884 53.050 0.283 0.000 0.870 54 N CB -0.397 38.216 38.487 0.210 0.000 1.045 54 N HN 0.175 nan 8.380 nan 0.000 0.434 55 R N 0.828 121.438 120.500 0.183 0.000 2.103 55 R HA -0.119 4.221 4.340 -0.000 0.000 0.234 55 R C 2.375 178.764 176.300 0.148 0.000 1.132 55 R CA 1.255 57.443 56.100 0.147 0.000 0.925 55 R CB -0.531 29.839 30.300 0.116 0.000 0.842 55 R HN 0.310 nan 8.270 nan 0.000 0.430 56 R N 1.237 121.858 120.500 0.201 0.000 2.113 56 R HA -0.247 4.093 4.340 -0.000 0.000 0.244 56 R C 2.273 178.734 176.300 0.268 0.000 1.142 56 R CA 2.101 58.388 56.100 0.312 0.000 0.953 56 R CB -0.178 30.252 30.300 0.216 0.000 0.860 56 R HN 0.412 nan 8.270 nan 0.000 0.438 57 Q N -0.666 119.243 119.800 0.182 0.000 1.967 57 Q HA -0.211 4.129 4.340 -0.000 0.000 0.202 57 Q C 2.012 177.890 176.000 -0.203 0.000 0.985 57 Q CA 1.935 57.810 55.803 0.121 0.000 0.839 57 Q CB -0.391 28.537 28.738 0.317 0.000 0.906 57 Q HN 0.328 nan 8.270 nan 0.000 0.423 58 F N 1.724 121.289 119.950 -0.641 0.000 2.115 58 F HA -0.261 4.266 4.527 -0.000 0.000 0.300 58 F C 2.004 177.327 175.800 -0.795 0.000 1.092 58 F CA 1.718 59.007 58.000 -1.185 0.000 1.245 58 F CB -0.075 38.344 39.000 -0.968 0.000 0.995 58 F HN -0.057 nan 8.300 nan 0.000 0.481 59 R N -0.100 119.963 120.500 -0.729 0.000 2.148 59 R HA -0.132 4.208 4.340 -0.000 0.000 0.223 59 R C 2.224 177.774 176.300 -1.249 0.000 1.088 59 R CA 1.202 56.594 56.100 -1.180 0.000 0.985 59 R CB -0.588 29.164 30.300 -0.914 0.000 0.880 59 R HN 0.492 nan 8.270 nan 0.000 0.451 60 E N 1.562 121.492 120.200 -0.449 0.000 2.106 60 E HA -0.164 4.186 4.350 -0.000 0.000 0.192 60 E C 1.857 178.300 176.600 -0.262 0.000 0.984 60 E CA 0.874 57.277 56.400 0.005 0.000 0.806 60 E CB 0.024 29.897 29.700 0.288 0.000 0.750 60 E HN 0.286 nan 8.360 nan 0.000 0.458 61 I N 1.030 121.322 120.570 -0.463 0.000 2.127 61 I HA -0.331 3.839 4.170 -0.000 0.000 0.241 61 I C 2.505 178.309 176.117 -0.522 0.000 1.075 61 I CA 1.094 62.118 61.300 -0.459 0.000 1.334 61 I CB -0.394 37.222 38.000 -0.640 0.000 1.040 61 I HN 0.197 nan 8.210 nan 0.000 0.405 62 L N 0.003 120.683 121.223 -0.905 0.000 1.989 62 L HA -0.219 4.121 4.340 -0.000 0.000 0.211 62 L C 2.563 179.161 176.870 -0.454 0.000 1.071 62 L CA 1.730 55.994 54.840 -0.961 0.000 0.749 62 L CB -0.788 40.368 42.059 -1.504 0.000 0.890 62 L HN 0.179 nan 8.230 nan 0.000 0.431 63 F N 0.009 119.698 119.950 -0.436 0.000 2.451 63 F HA -0.151 4.376 4.527 -0.000 0.000 0.299 63 F C 2.687 178.419 175.800 -0.113 0.000 1.101 63 F CA 0.543 58.384 58.000 -0.265 0.000 1.436 63 F CB -0.310 38.474 39.000 -0.359 0.000 1.074 63 F HN 0.227 nan 8.300 nan 0.000 0.553 64 S N -0.739 114.994 115.700 0.056 0.000 2.478 64 S HA 0.029 4.499 4.470 -0.000 0.000 0.222 64 S C 0.828 175.458 174.600 0.051 0.000 1.008 64 S CA -0.237 58.000 58.200 0.062 0.000 0.928 64 S CB -0.703 62.522 63.200 0.042 0.000 0.781 64 S HN 0.033 nan 8.310 nan 0.000 0.518 65 V N 3.504 123.444 119.914 0.043 0.000 3.103 65 V HA -0.068 4.052 4.120 -0.000 0.000 0.292 65 V C -0.048 176.094 176.094 0.080 0.000 1.269 65 V CA 0.364 62.709 62.300 0.075 0.000 1.370 65 V CB -0.311 31.605 31.823 0.155 0.000 0.945 65 V HN 0.484 nan 8.190 nan 0.000 0.521 66 D N 3.153 123.593 120.400 0.066 0.000 2.694 66 D HA -0.093 4.546 4.640 -0.000 0.000 0.223 66 D C 1.289 177.622 176.300 0.055 0.000 1.158 66 D CA 1.246 55.278 54.000 0.053 0.000 0.859 66 D CB 0.425 41.250 40.800 0.043 0.000 1.210 66 D HN 0.818 nan 8.370 nan 0.000 0.506 67 S N 0.151 115.877 115.700 0.043 0.000 2.584 67 S HA -0.157 4.313 4.470 -0.000 0.000 0.240 67 S C 1.650 176.271 174.600 0.036 0.000 0.975 67 S CA 0.975 59.199 58.200 0.040 0.000 0.949 67 S CB -0.336 62.882 63.200 0.030 0.000 0.761 67 S HN 0.451 nan 8.310 nan 0.000 0.536 68 S N 1.177 116.897 115.700 0.034 0.000 2.428 68 S HA -0.007 4.463 4.470 -0.000 0.000 0.230 68 S C 1.617 176.232 174.600 0.025 0.000 1.014 68 S CA 0.577 58.792 58.200 0.025 0.000 0.957 68 S CB -0.754 62.457 63.200 0.019 0.000 0.784 68 S HN 0.483 nan 8.310 nan 0.000 0.499 69 I N 4.429 125.023 120.570 0.040 0.000 2.399 69 I HA -0.220 3.950 4.170 -0.000 0.000 0.254 69 I C 1.698 177.843 176.117 0.046 0.000 1.146 69 I CA 1.547 62.872 61.300 0.042 0.000 1.412 69 I CB -0.767 37.309 38.000 0.127 0.000 1.076 69 I HN 0.581 nan 8.210 nan 0.000 0.432 70 N N 0.121 118.848 118.700 0.045 0.000 2.626 70 N HA -0.178 4.562 4.740 -0.000 0.000 0.193 70 N C 1.288 176.815 175.510 0.028 0.000 1.213 70 N CA 1.032 54.103 53.050 0.036 0.000 0.914 70 N CB -0.514 37.990 38.487 0.028 0.000 0.994 70 N HN 0.580 nan 8.380 nan 0.000 0.447 71 Q N -1.431 118.385 119.800 0.027 0.000 2.281 71 Q HA 0.290 4.630 4.340 -0.000 0.000 0.215 71 Q C 0.629 176.650 176.000 0.035 0.000 0.867 71 Q CA -0.008 55.811 55.803 0.025 0.000 0.940 71 Q CB 0.597 29.346 28.738 0.020 0.000 1.111 71 Q HN 0.345 nan 8.270 nan 0.000 0.513 72 S N -0.252 115.473 115.700 0.041 0.000 2.731 72 S HA 0.211 4.681 4.470 -0.000 0.000 0.244 72 S C 0.365 175.039 174.600 0.123 0.000 1.084 72 S CA -0.022 58.225 58.200 0.078 0.000 0.877 72 S CB 0.900 64.115 63.200 0.025 0.000 0.798 72 S HN 0.094 nan 8.310 nan 0.000 0.496 73 I N 2.649 123.267 120.570 0.079 0.000 2.337 73 I HA 0.349 4.519 4.170 -0.000 0.000 0.285 73 I C 1.170 177.299 176.117 0.020 0.000 1.041 73 I CA -0.113 61.222 61.300 0.057 0.000 1.199 73 I CB 0.256 38.334 38.000 0.130 0.000 1.370 73 I HN 0.243 nan 8.210 nan 0.000 0.470 74 G N 4.284 113.067 108.800 -0.029 0.000 3.042 74 G HA2 0.388 4.348 3.960 -0.000 0.000 0.212 74 G HA3 0.388 4.348 3.960 -0.000 0.000 0.212 74 G C 0.598 175.497 174.900 -0.001 0.000 1.166 74 G CA 0.019 45.108 45.100 -0.018 0.000 0.767 74 G HN 0.742 nan 8.290 nan 0.000 0.546 75 G N -0.835 107.969 108.800 0.008 0.000 2.750 75 G HA2 0.447 4.407 3.960 -0.000 0.000 0.298 75 G HA3 0.447 4.407 3.960 -0.000 0.000 0.298 75 G C -1.786 173.196 174.900 0.138 0.000 1.412 75 G CA -0.383 44.790 45.100 0.120 0.000 1.078 75 G HN 0.272 nan 8.290 nan 0.000 0.573 76 V N 3.381 123.374 119.914 0.131 0.000 2.448 76 V HA 0.492 4.612 4.120 -0.000 0.000 0.295 76 V C 0.226 176.349 176.094 0.048 0.000 1.025 76 V CA -0.722 61.625 62.300 0.078 0.000 0.859 76 V CB 1.621 33.412 31.823 -0.053 0.000 0.988 76 V HN 0.690 nan 8.190 nan 0.000 0.431 77 I N 5.475 126.128 120.570 0.138 0.000 2.428 77 I HA 0.409 4.579 4.170 -0.000 0.000 0.289 77 I C -0.359 175.768 176.117 0.016 0.000 1.019 77 I CA -0.134 61.211 61.300 0.074 0.000 1.351 77 I CB 1.260 39.380 38.000 0.201 0.000 1.412 77 I HN 0.392 nan 8.210 nan 0.000 0.513 78 L N 5.305 126.487 121.223 -0.069 0.000 2.301 78 L HA 0.493 4.832 4.340 -0.000 0.000 0.264 78 L C -0.698 176.206 176.870 0.056 0.000 1.016 78 L CA -0.778 54.059 54.840 -0.005 0.000 0.821 78 L CB 2.288 44.282 42.059 -0.108 0.000 1.346 78 L HN 0.361 nan 8.230 nan 0.000 0.429 79 F N 0.070 120.025 119.950 0.008 0.000 2.379 79 F HA 0.233 4.760 4.527 -0.000 0.000 0.332 79 F C 1.543 177.406 175.800 0.103 0.000 1.096 79 F CA 0.048 58.077 58.000 0.048 0.000 1.105 79 F CB 0.737 39.779 39.000 0.070 0.000 1.189 79 F HN 0.570 nan 8.300 nan 0.000 0.515 80 H N 2.510 120.979 119.070 -1.002 0.000 2.304 80 H HA -0.304 4.252 4.556 -0.000 0.000 0.287 80 H C 2.018 177.223 175.328 -0.206 0.000 1.112 80 H CA 2.187 57.869 56.048 -0.611 0.000 1.200 80 H CB 0.045 29.352 29.762 -0.758 0.000 1.349 80 H HN 0.860 nan 8.280 nan 0.000 0.477 81 E N -0.316 119.776 120.200 -0.181 0.000 2.001 81 E HA -0.173 4.177 4.350 -0.000 0.000 0.195 81 E C 2.136 178.898 176.600 0.270 0.000 1.002 81 E CA 2.030 58.506 56.400 0.126 0.000 0.819 81 E CB -0.261 29.632 29.700 0.321 0.000 0.769 81 E HN 0.515 nan 8.360 nan 0.000 0.454 82 T N 2.225 116.969 114.554 0.317 0.000 2.760 82 T HA -0.214 4.136 4.350 -0.000 0.000 0.269 82 T C 1.818 176.668 174.700 0.249 0.000 1.047 82 T CA 1.357 63.660 62.100 0.338 0.000 1.139 82 T CB -0.463 68.613 68.868 0.347 0.000 0.855 82 T HN 0.230 nan 8.240 nan 0.000 0.471 83 L N 0.537 121.794 121.223 0.057 0.000 2.129 83 L HA -0.133 4.207 4.340 -0.000 0.000 0.212 83 L C 1.539 178.216 176.870 -0.322 0.000 1.087 83 L CA 1.690 56.394 54.840 -0.227 0.000 0.757 83 L CB -0.839 40.910 42.059 -0.516 0.000 0.896 83 L HN 0.371 nan 8.230 nan 0.000 0.434 84 Y N -1.039 119.321 120.300 0.101 0.000 2.457 84 Y HA 0.263 4.813 4.550 -0.000 0.000 0.263 84 Y C 1.478 177.398 175.900 0.034 0.000 1.164 84 Y CA -0.489 57.651 58.100 0.066 0.000 1.274 84 Y CB -0.207 38.292 38.460 0.065 0.000 1.097 84 Y HN 0.292 nan 8.280 nan 0.000 0.523 85 Q N 0.799 120.694 119.800 0.160 0.000 2.414 85 Q HA 0.349 4.688 4.340 -0.000 0.000 0.206 85 Q C -0.398 175.404 176.000 -0.330 0.000 1.058 85 Q CA -0.039 55.754 55.803 -0.016 0.000 1.025 85 Q CB 0.856 29.647 28.738 0.087 0.000 1.196 85 Q HN 0.158 nan 8.270 nan 0.000 0.586 86 K N 0.180 120.201 120.400 -0.632 0.000 2.555 86 K HA 0.160 4.480 4.320 -0.000 0.000 0.279 86 K C -1.383 174.724 176.600 -0.822 0.000 0.986 86 K CA -0.742 55.116 56.287 -0.715 0.000 0.880 86 K CB 1.421 33.749 32.500 -0.286 0.000 1.474 86 K HN 0.645 nan 8.250 nan 0.000 0.433 87 D N -0.216 119.868 120.400 -0.527 0.000 2.440 87 D HA 0.123 4.763 4.640 -0.000 0.000 0.269 87 D C 0.595 176.831 176.300 -0.107 0.000 1.249 87 D CA -0.235 53.642 54.000 -0.204 0.000 1.055 87 D CB 0.253 41.063 40.800 0.016 0.000 1.104 87 D HN 0.279 nan 8.370 nan 0.000 0.561 88 S N -0.804 114.882 115.700 -0.024 0.000 2.354 88 S HA -0.193 4.277 4.470 -0.000 0.000 0.219 88 S C 1.532 176.124 174.600 -0.014 0.000 1.035 88 S CA 1.184 59.379 58.200 -0.007 0.000 1.037 88 S CB -0.540 62.672 63.200 0.022 0.000 0.956 88 S HN 0.532 nan 8.310 nan 0.000 0.428 89 Q N 0.866 120.664 119.800 -0.003 0.000 2.594 89 Q HA 0.109 4.449 4.340 -0.000 0.000 0.215 89 Q C 0.944 176.935 176.000 -0.014 0.000 0.962 89 Q CA 0.319 56.121 55.803 -0.002 0.000 1.003 89 Q CB -0.841 27.903 28.738 0.010 0.000 1.000 89 Q HN 0.668 nan 8.270 nan 0.000 0.571 90 G N 1.594 110.374 108.800 -0.034 0.000 2.305 90 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.287 90 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.287 90 G C -0.119 174.754 174.900 -0.044 0.000 1.036 90 G CA 0.473 45.547 45.100 -0.044 0.000 0.887 90 G HN 0.200 nan 8.290 nan 0.000 0.505 91 K N -0.424 119.944 120.400 -0.052 0.000 2.156 91 K HA 0.703 5.022 4.320 -0.000 0.000 0.254 91 K C 0.372 176.934 176.600 -0.064 0.000 0.950 91 K CA -1.289 54.979 56.287 -0.032 0.000 0.849 91 K CB 0.884 33.386 32.500 0.004 0.000 1.100 91 K HN 0.111 nan 8.250 nan 0.000 0.434 92 L N 5.698 126.902 121.223 -0.031 0.000 2.385 92 L HA 0.128 4.468 4.340 -0.000 0.000 0.281 92 L C 0.559 177.470 176.870 0.068 0.000 1.106 92 L CA -0.301 54.524 54.840 -0.026 0.000 0.856 92 L CB 0.114 42.166 42.059 -0.013 0.000 1.186 92 L HN 0.726 nan 8.230 nan 0.000 0.453 93 F N 2.533 122.477 119.950 -0.010 0.000 2.167 93 F HA -0.310 4.217 4.527 -0.000 0.000 0.301 93 F C 2.488 178.182 175.800 -0.177 0.000 1.066 93 F CA 1.603 59.589 58.000 -0.024 0.000 1.285 93 F CB -0.651 38.383 39.000 0.057 0.000 1.032 93 F HN 0.581 nan 8.300 nan 0.000 0.495 94 R N 0.410 120.931 120.500 0.035 0.000 2.081 94 R HA -0.159 4.181 4.340 -0.000 0.000 0.235 94 R C 1.869 178.112 176.300 -0.095 0.000 1.131 94 R CA 1.813 57.851 56.100 -0.103 0.000 0.960 94 R CB -0.252 29.975 30.300 -0.122 0.000 0.856 94 R HN 0.237 nan 8.270 nan 0.000 0.436 95 N N 0.412 119.087 118.700 -0.041 0.000 2.415 95 N HA -0.016 4.724 4.740 -0.000 0.000 0.176 95 N C 1.881 177.378 175.510 -0.022 0.000 1.042 95 N CA 0.741 53.771 53.050 -0.034 0.000 0.902 95 N CB 0.109 38.586 38.487 -0.017 0.000 0.986 95 N HN 0.292 nan 8.380 nan 0.000 0.447 96 I N 1.294 121.867 120.570 0.005 0.000 2.208 96 I HA -0.255 3.914 4.170 -0.000 0.000 0.245 96 I C 1.853 177.956 176.117 -0.023 0.000 1.097 96 I CA 1.162 62.477 61.300 0.024 0.000 1.363 96 I CB -0.195 37.862 38.000 0.095 0.000 1.051 96 I HN 0.048 nan 8.210 nan 0.000 0.413 97 L N -0.112 121.054 121.223 -0.095 0.000 2.313 97 L HA -0.072 4.268 4.340 -0.000 0.000 0.214 97 L C 2.393 179.209 176.870 -0.090 0.000 1.119 97 L CA 0.546 55.305 54.840 -0.135 0.000 0.809 97 L CB -0.549 41.339 42.059 -0.286 0.000 0.933 97 L HN 0.101 nan 8.230 nan 0.000 0.449 98 K N 0.449 120.803 120.400 -0.076 0.000 2.155 98 K HA -0.107 4.213 4.320 -0.000 0.000 0.203 98 K C 1.954 178.536 176.600 -0.030 0.000 1.052 98 K CA 1.070 57.324 56.287 -0.054 0.000 0.948 98 K CB 0.033 32.503 32.500 -0.050 0.000 0.728 98 K HN 0.229 nan 8.250 nan 0.000 0.448 99 E N 0.891 121.078 120.200 -0.022 0.000 2.033 99 E HA -0.014 4.335 4.350 -0.000 0.000 0.189 99 E C 0.783 177.381 176.600 -0.003 0.000 0.979 99 E CA 0.970 57.366 56.400 -0.007 0.000 0.802 99 E CB -0.044 29.657 29.700 0.001 0.000 0.763 99 E HN 0.091 nan 8.360 nan 0.000 0.449 100 K N 0.818 121.216 120.400 -0.002 0.000 3.354 100 K HA 0.031 4.351 4.320 -0.000 0.000 0.295 100 K C 0.431 177.034 176.600 0.004 0.000 0.831 100 K CA 0.440 56.731 56.287 0.008 0.000 1.056 100 K CB -0.836 31.675 32.500 0.018 0.000 1.090 100 K HN 0.306 nan 8.250 nan 0.000 0.410 101 G N 1.504 110.304 108.800 -0.000 0.000 2.439 101 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.305 101 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.305 101 G C 0.168 175.068 174.900 -0.000 0.000 0.966 101 G CA 0.485 45.585 45.100 0.001 0.000 0.890 101 G HN 0.429 nan 8.290 nan 0.000 0.513 102 I N -1.077 119.485 120.570 -0.013 0.000 2.648 102 I HA 0.495 4.665 4.170 -0.000 0.000 0.304 102 I C 0.209 176.310 176.117 -0.028 0.000 1.009 102 I CA -1.058 60.233 61.300 -0.015 0.000 1.114 102 I CB 2.057 40.039 38.000 -0.031 0.000 1.293 102 I HN -0.094 nan 8.210 nan 0.000 0.449 103 V N 6.097 126.014 119.914 0.005 0.000 2.483 103 V HA 0.367 4.487 4.120 -0.000 0.000 0.295 103 V C -0.175 175.886 176.094 -0.055 0.000 1.035 103 V CA -0.481 61.825 62.300 0.010 0.000 0.896 103 V CB 2.176 34.066 31.823 0.113 0.000 0.986 103 V HN 0.383 nan 8.190 nan 0.000 0.447 104 V N 5.447 125.244 119.914 -0.195 0.000 2.509 104 V HA 0.728 4.848 4.120 -0.000 0.000 0.284 104 V C 0.731 176.393 176.094 -0.720 0.000 1.047 104 V CA 0.097 62.178 62.300 -0.364 0.000 0.952 104 V CB 1.158 32.784 31.823 -0.327 0.000 0.988 104 V HN 0.997 nan 8.190 nan 0.000 0.469 105 G N 3.200 111.451 108.800 -0.914 0.000 2.482 105 G HA2 0.694 4.654 3.960 -0.000 0.000 0.317 105 G HA3 0.694 4.654 3.960 -0.000 0.000 0.317 105 G C -1.610 172.883 174.900 -0.678 0.000 1.241 105 G CA -0.561 43.643 45.100 -1.494 0.000 0.967 105 G HN 0.582 nan 8.290 nan 0.000 0.482 106 I N 0.553 120.792 120.570 -0.551 0.000 2.418 106 I HA 0.424 4.594 4.170 -0.000 0.000 0.287 106 I C 0.184 176.153 176.117 -0.245 0.000 1.008 106 I CA -1.279 59.752 61.300 -0.449 0.000 1.104 106 I CB 1.619 39.152 38.000 -0.778 0.000 1.264 106 I HN 0.416 nan 8.210 nan 0.000 0.438 107 K N 6.910 127.213 120.400 -0.161 0.000 2.436 107 K HA 0.173 4.493 4.320 -0.000 0.000 0.282 107 K C -0.046 176.491 176.600 -0.105 0.000 1.044 107 K CA 0.130 56.386 56.287 -0.052 0.000 1.028 107 K CB 0.424 32.949 32.500 0.040 0.000 0.919 107 K HN 0.766 nan 8.250 nan 0.000 0.474 108 L N 3.519 124.708 121.223 -0.056 0.000 2.741 108 L HA 0.108 4.448 4.340 -0.000 0.000 0.237 108 L C 0.093 176.843 176.870 -0.200 0.000 1.178 108 L CA -0.314 54.500 54.840 -0.044 0.000 0.973 108 L CB -0.056 42.062 42.059 0.097 0.000 1.255 108 L HN 0.704 nan 8.230 nan 0.000 0.498 131 S N 0.478 116.219 115.700 0.068 0.000 2.399 131 S HA -0.315 4.155 4.470 -0.000 0.000 0.235 131 S C 1.576 176.180 174.600 0.006 0.000 1.063 131 S CA 2.511 60.740 58.200 0.047 0.000 1.070 131 S CB -0.299 62.923 63.200 0.036 0.000 0.904 131 S HN 0.618 nan 8.310 nan 0.000 0.456 132 E N 0.930 121.119 120.200 -0.017 0.000 2.048 132 E HA -0.180 4.170 4.350 -0.000 0.000 0.202 132 E C 2.287 178.814 176.600 -0.122 0.000 1.021 132 E CA 1.815 58.181 56.400 -0.057 0.000 0.825 132 E CB -0.445 29.221 29.700 -0.057 0.000 0.756 132 E HN 0.587 nan 8.360 nan 0.000 0.454 133 R N -0.150 120.250 120.500 -0.167 0.000 2.139 133 R HA -0.118 4.221 4.340 -0.000 0.000 0.243 133 R C 2.354 178.426 176.300 -0.381 0.000 1.145 133 R CA 1.359 57.228 56.100 -0.385 0.000 0.976 133 R CB -0.697 29.412 30.300 -0.318 0.000 0.866 133 R HN 0.246 nan 8.270 nan 0.000 0.449 134 C N -0.247 119.018 119.300 -0.059 0.000 2.928 134 C HA -0.034 4.426 4.460 -0.000 0.000 0.291 134 C C 2.869 177.882 174.990 0.038 0.000 1.260 134 C CA 0.822 59.893 59.018 0.088 0.000 1.756 134 C CB -1.155 26.647 27.740 0.103 0.000 2.125 134 C HN 0.634 nan 8.230 nan 0.000 0.467 135 A N 0.321 123.145 122.820 0.008 0.000 1.969 135 A HA -0.382 3.937 4.320 -0.000 0.000 0.223 135 A C 1.987 179.566 177.584 -0.008 0.000 1.218 135 A CA 3.036 55.073 52.037 0.000 0.000 0.667 135 A CB -0.981 18.011 19.000 -0.013 0.000 0.826 135 A HN 0.770 nan 8.150 nan 0.000 0.472 136 Q N -1.439 118.325 119.800 -0.060 0.000 1.967 136 Q HA -0.185 4.155 4.340 -0.000 0.000 0.202 136 Q C 1.842 177.857 176.000 0.025 0.000 0.985 136 Q CA 2.312 58.074 55.803 -0.068 0.000 0.839 136 Q CB -0.764 27.863 28.738 -0.185 0.000 0.906 136 Q HN 0.624 nan 8.270 nan 0.000 0.423 137 Y N 0.858 121.154 120.300 -0.006 0.000 2.181 137 Y HA -0.241 4.309 4.550 -0.000 0.000 0.284 137 Y C 2.261 178.130 175.900 -0.051 0.000 1.179 137 Y CA 1.720 59.801 58.100 -0.031 0.000 1.179 137 Y CB -0.790 37.634 38.460 -0.062 0.000 0.973 137 Y HN 0.216 nan 8.280 nan 0.000 0.519 138 K N 0.802 121.279 120.400 0.128 0.000 2.057 138 K HA -0.157 4.163 4.320 -0.000 0.000 0.207 138 K C 1.883 178.501 176.600 0.030 0.000 1.049 138 K CA 1.595 57.911 56.287 0.049 0.000 0.931 138 K CB -0.205 32.316 32.500 0.035 0.000 0.714 138 K HN 0.202 nan 8.250 nan 0.000 0.440 139 K N 0.285 120.707 120.400 0.037 0.000 1.991 139 K HA -0.157 4.163 4.320 -0.000 0.000 0.212 139 K C 1.772 178.389 176.600 0.029 0.000 1.049 139 K CA 1.973 58.276 56.287 0.027 0.000 0.932 139 K CB -0.388 32.128 32.500 0.027 0.000 0.717 139 K HN 0.188 nan 8.250 nan 0.000 0.441 140 D N -1.037 119.398 120.400 0.058 0.000 2.239 140 D HA -0.137 4.502 4.640 -0.000 0.000 0.202 140 D C 1.091 177.374 176.300 -0.028 0.000 0.993 140 D CA 1.731 55.758 54.000 0.044 0.000 0.874 140 D CB -0.020 40.839 40.800 0.098 0.000 0.922 140 D HN 0.572 nan 8.370 nan 0.000 0.464 141 G N -1.946 106.831 108.800 -0.039 0.000 2.276 141 G HA2 -0.133 3.827 3.960 -0.000 0.000 0.177 141 G HA3 -0.133 3.827 3.960 -0.000 0.000 0.177 141 G C -0.033 174.794 174.900 -0.122 0.000 1.017 141 G CA -0.079 44.975 45.100 -0.076 0.000 0.750 141 G HN 0.222 nan 8.290 nan 0.000 0.506 142 V N 0.927 120.767 119.914 -0.124 0.000 2.743 142 V HA 0.516 4.636 4.120 -0.000 0.000 0.301 142 V C 0.522 176.541 176.094 -0.126 0.000 1.057 142 V CA 0.055 62.234 62.300 -0.201 0.000 1.006 142 V CB 1.729 33.398 31.823 -0.256 0.000 1.024 142 V HN 0.229 nan 8.190 nan 0.000 0.473 143 D N 1.284 121.590 120.400 -0.156 0.000 2.502 143 D HA 0.189 4.829 4.640 -0.000 0.000 0.232 143 D C -0.263 176.089 176.300 0.087 0.000 1.137 143 D CA 0.576 54.563 54.000 -0.021 0.000 0.827 143 D CB 1.433 42.247 40.800 0.023 0.000 1.141 143 D HN 0.470 nan 8.370 nan 0.000 0.517 144 F N 0.045 119.977 119.950 -0.031 0.000 2.668 144 F HA 0.715 5.242 4.527 -0.000 0.000 0.309 144 F C -0.855 174.941 175.800 -0.006 0.000 1.117 144 F CA -1.144 56.846 58.000 -0.017 0.000 0.951 144 F CB 1.399 40.384 39.000 -0.025 0.000 1.323 144 F HN -0.186 nan 8.300 nan 0.000 0.451 145 G N 1.442 110.506 108.800 0.440 0.000 2.690 145 G HA2 0.540 4.500 3.960 -0.000 0.000 0.293 145 G HA3 0.540 4.500 3.960 -0.000 0.000 0.293 145 G C -2.456 172.704 174.900 0.434 0.000 1.399 145 G CA -1.150 44.145 45.100 0.324 0.000 0.890 145 G HN 0.874 nan 8.290 nan 0.000 0.485 146 K N -0.146 120.452 120.400 0.329 0.000 2.221 146 K HA 0.490 4.810 4.320 -0.000 0.000 0.243 146 K C -1.031 175.675 176.600 0.178 0.000 0.968 146 K CA -0.931 55.534 56.287 0.296 0.000 0.846 146 K CB 2.356 34.975 32.500 0.198 0.000 1.141 146 K HN 0.544 nan 8.250 nan 0.000 0.434 160 S N 3.866 119.568 115.700 0.003 0.000 2.507 160 S HA -0.055 4.415 4.470 -0.000 0.000 0.235 160 S C 1.711 176.310 174.600 -0.003 0.000 0.988 160 S CA 0.941 59.139 58.200 -0.004 0.000 0.944 160 S CB -0.374 62.827 63.200 0.002 0.000 0.762 160 S HN 0.728 nan 8.310 nan 0.000 0.526 161 L N 1.896 123.120 121.223 0.002 0.000 2.056 161 L HA 0.157 4.497 4.340 -0.000 0.000 0.207 161 L C 2.625 179.494 176.870 -0.001 0.000 1.078 161 L CA 1.704 56.546 54.840 0.003 0.000 0.749 161 L CB -1.257 40.806 42.059 0.008 0.000 0.901 161 L HN 0.336 nan 8.230 nan 0.000 0.433 162 A N -0.195 122.625 122.820 -0.001 0.000 1.841 162 A HA -0.142 4.178 4.320 -0.000 0.000 0.214 162 A C 2.216 179.790 177.584 -0.018 0.000 1.195 162 A CA 1.853 53.888 52.037 -0.005 0.000 0.611 162 A CB -0.946 18.054 19.000 0.000 0.000 0.835 162 A HN 0.454 nan 8.150 nan 0.000 0.443 163 I N -0.090 120.467 120.570 -0.022 0.000 2.399 163 I HA -0.340 3.830 4.170 -0.000 0.000 0.254 163 I C 2.732 178.826 176.117 -0.039 0.000 1.146 163 I CA 1.823 63.102 61.300 -0.035 0.000 1.412 163 I CB -0.324 37.652 38.000 -0.039 0.000 1.076 163 I HN 0.582 nan 8.210 nan 0.000 0.432 164 Q N 0.837 120.621 119.800 -0.026 0.000 2.033 164 Q HA -0.165 4.175 4.340 -0.000 0.000 0.196 164 Q C 2.107 178.090 176.000 -0.028 0.000 0.970 164 Q CA 0.989 56.779 55.803 -0.021 0.000 0.828 164 Q CB 0.151 28.885 28.738 -0.007 0.000 0.895 164 Q HN 0.418 nan 8.270 nan 0.000 0.440 165 E N 1.232 121.419 120.200 -0.023 0.000 2.013 165 E HA -0.220 4.130 4.350 -0.000 0.000 0.202 165 E C 1.776 178.337 176.600 -0.064 0.000 1.018 165 E CA 1.658 58.041 56.400 -0.027 0.000 0.834 165 E CB -0.813 28.880 29.700 -0.012 0.000 0.770 165 E HN 0.526 nan 8.360 nan 0.000 0.459 166 N N 1.233 119.891 118.700 -0.070 0.000 2.069 166 N HA -0.250 4.490 4.740 -0.000 0.000 0.196 166 N C 1.974 177.381 175.510 -0.171 0.000 1.024 166 N CA 1.301 54.282 53.050 -0.114 0.000 0.869 166 N CB -0.283 38.156 38.487 -0.080 0.000 1.035 166 N HN 0.159 nan 8.380 nan 0.000 0.434 167 A N 2.237 124.972 122.820 -0.142 0.000 1.859 167 A HA -0.225 4.094 4.320 -0.000 0.000 0.217 167 A C 2.015 179.453 177.584 -0.243 0.000 1.198 167 A CA 1.661 53.591 52.037 -0.178 0.000 0.629 167 A CB -0.680 18.245 19.000 -0.125 0.000 0.830 167 A HN 0.322 nan 8.150 nan 0.000 0.446 168 N N 0.245 118.834 118.700 -0.186 0.000 2.120 168 N HA -0.131 4.609 4.740 -0.000 0.000 0.188 168 N C 1.995 177.337 175.510 -0.281 0.000 1.024 168 N CA 1.410 54.322 53.050 -0.230 0.000 0.852 168 N CB -0.527 37.969 38.487 0.015 0.000 1.003 168 N HN 0.514 nan 8.380 nan 0.000 0.424 169 A N 2.312 124.996 122.820 -0.228 0.000 1.842 169 A HA -0.142 4.178 4.320 -0.000 0.000 0.217 169 A C 2.432 179.770 177.584 -0.410 0.000 1.206 169 A CA 1.207 53.067 52.037 -0.295 0.000 0.630 169 A CB -1.154 17.641 19.000 -0.343 0.000 0.839 169 A HN 0.181 nan 8.150 nan 0.000 0.447 170 L N -0.774 120.170 121.223 -0.466 0.000 2.010 170 L HA -0.361 3.979 4.340 -0.000 0.000 0.219 170 L C 3.121 179.816 176.870 -0.292 0.000 1.077 170 L CA 1.686 56.319 54.840 -0.345 0.000 0.773 170 L CB -0.763 41.117 42.059 -0.297 0.000 0.892 170 L HN 0.526 nan 8.230 nan 0.000 0.436 171 A N -0.380 122.186 122.820 -0.423 0.000 1.896 171 A HA -0.322 3.998 4.320 -0.000 0.000 0.220 171 A C 2.372 179.695 177.584 -0.435 0.000 1.206 171 A CA 2.466 54.149 52.037 -0.589 0.000 0.647 171 A CB -0.678 17.592 19.000 -1.217 0.000 0.828 171 A HN 0.397 nan 8.150 nan 0.000 0.455 172 R N -2.291 118.017 120.500 -0.320 0.000 2.055 172 R HA -0.111 4.229 4.340 -0.000 0.000 0.228 172 R C 2.261 178.529 176.300 -0.054 0.000 1.143 172 R CA 1.559 57.629 56.100 -0.050 0.000 0.945 172 R CB -0.642 29.682 30.300 0.039 0.000 0.841 172 R HN 0.747 nan 8.270 nan 0.000 0.429 173 Y N 1.169 121.357 120.300 -0.187 0.000 2.271 173 Y HA -0.297 4.252 4.550 -0.000 0.000 0.284 173 Y C 1.748 177.632 175.900 -0.027 0.000 1.189 173 Y CA 1.083 59.128 58.100 -0.091 0.000 1.229 173 Y CB -0.486 37.805 38.460 -0.281 0.000 0.973 173 Y HN 0.094 nan 8.280 nan 0.000 0.537 174 A N 0.765 123.253 122.820 -0.554 0.000 1.821 174 A HA -0.161 4.159 4.320 -0.000 0.000 0.215 174 A C 2.514 179.937 177.584 -0.269 0.000 1.214 174 A CA 2.389 54.097 52.037 -0.548 0.000 0.608 174 A CB -1.597 17.189 19.000 -0.358 0.000 0.862 174 A HN 0.684 nan 8.150 nan 0.000 0.448 175 S N 0.081 115.699 115.700 -0.136 0.000 2.444 175 S HA -0.202 4.268 4.470 -0.000 0.000 0.244 175 S C 1.758 176.340 174.600 -0.029 0.000 1.025 175 S CA 1.632 59.808 58.200 -0.040 0.000 0.995 175 S CB -0.859 62.362 63.200 0.036 0.000 0.781 175 S HN 0.462 nan 8.310 nan 0.000 0.496 176 I N 1.093 121.638 120.570 -0.042 0.000 2.141 176 I HA -0.179 3.991 4.170 -0.000 0.000 0.236 176 I C 2.594 178.705 176.117 -0.010 0.000 1.071 176 I CA 1.232 62.534 61.300 0.003 0.000 1.345 176 I CB -0.697 37.337 38.000 0.057 0.000 1.066 176 I HN 0.408 nan 8.210 nan 0.000 0.406 177 C N 0.661 119.935 119.300 -0.044 0.000 2.385 177 C HA -0.217 4.243 4.460 -0.000 0.000 0.275 177 C C 2.779 177.755 174.990 -0.023 0.000 1.207 177 C CA 0.628 59.632 59.018 -0.022 0.000 1.760 177 C CB -1.411 26.285 27.740 -0.072 0.000 2.051 177 C HN 0.551 nan 8.230 nan 0.000 0.467 178 Q N 0.501 120.273 119.800 -0.046 0.000 2.133 178 Q HA -0.272 4.068 4.340 -0.000 0.000 0.208 178 Q C 2.064 178.044 176.000 -0.033 0.000 0.991 178 Q CA 1.890 57.671 55.803 -0.036 0.000 0.867 178 Q CB -0.530 28.190 28.738 -0.030 0.000 0.911 178 Q HN 0.692 nan 8.270 nan 0.000 0.417 179 Q N 0.562 120.351 119.800 -0.018 0.000 2.049 179 Q HA -0.000 4.340 4.340 -0.000 0.000 0.198 179 Q C 1.467 177.462 176.000 -0.008 0.000 0.971 179 Q CA 0.948 56.744 55.803 -0.012 0.000 0.833 179 Q CB -0.090 28.648 28.738 0.001 0.000 0.896 179 Q HN 0.376 nan 8.270 nan 0.000 0.434 180 N N -0.488 118.214 118.700 0.003 0.000 2.571 180 N HA -0.000 4.740 4.740 -0.000 0.000 0.189 180 N C 0.358 175.874 175.510 0.010 0.000 1.154 180 N CA 1.003 54.060 53.050 0.012 0.000 0.907 180 N CB 0.406 38.911 38.487 0.030 0.000 0.977 180 N HN 0.411 nan 8.380 nan 0.000 0.449 181 G N 0.524 109.323 108.800 -0.001 0.000 2.147 181 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.244 181 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.244 181 G C -0.078 174.832 174.900 0.016 0.000 1.005 181 G CA -0.057 45.041 45.100 -0.003 0.000 0.713 181 G HN 0.249 nan 8.290 nan 0.000 0.515 182 L N -0.443 120.797 121.223 0.027 0.000 2.332 182 L HA 0.716 5.056 4.340 -0.000 0.000 0.269 182 L C 0.370 177.277 176.870 0.062 0.000 1.016 182 L CA -1.267 53.607 54.840 0.058 0.000 0.809 182 L CB 2.014 44.116 42.059 0.073 0.000 1.280 182 L HN -0.091 nan 8.230 nan 0.000 0.447 183 V N 2.189 122.177 119.914 0.122 0.000 2.334 183 V HA 0.274 4.394 4.120 -0.000 0.000 0.281 183 V C -2.173 173.971 176.094 0.084 0.000 1.016 183 V CA -1.702 60.650 62.300 0.086 0.000 0.832 183 V CB 1.324 33.196 31.823 0.082 0.000 0.999 183 V HN 0.585 nan 8.190 nan 0.000 0.439 184 P HA 0.204 nan 4.420 nan 0.000 0.269 184 P C 0.006 177.319 177.300 0.020 0.000 1.217 184 P CA 0.185 63.249 63.100 -0.060 0.000 0.783 184 P CB 0.681 32.206 31.700 -0.291 0.000 0.898 185 I N 1.128 121.784 120.570 0.144 0.000 2.998 185 I HA 0.061 4.231 4.170 -0.000 0.000 0.338 185 I C 0.157 176.352 176.117 0.130 0.000 1.413 185 I CA -0.803 60.542 61.300 0.075 0.000 0.880 185 I CB 0.662 38.706 38.000 0.073 0.000 2.051 185 I HN 0.128 nan 8.210 nan 0.000 0.561 186 V N 2.126 122.093 119.914 0.089 0.000 2.798 186 V HA -0.134 3.986 4.120 -0.000 0.000 0.295 186 V C 0.363 176.459 176.094 0.003 0.000 1.066 186 V CA 0.838 63.169 62.300 0.051 0.000 1.244 186 V CB 0.248 31.983 31.823 -0.146 0.000 0.829 186 V HN 0.718 nan 8.190 nan 0.000 0.464 187 E N 9.002 129.224 120.200 0.036 0.000 2.376 187 E HA 0.452 4.802 4.350 -0.000 0.000 0.236 187 E C -2.433 174.161 176.600 -0.011 0.000 0.962 187 E CA -2.362 54.047 56.400 0.016 0.000 0.768 187 E CB 1.162 30.905 29.700 0.071 0.000 1.236 187 E HN 0.824 nan 8.360 nan 0.000 0.431 188 P HA -0.011 nan 4.420 nan 0.000 0.265 188 P C -1.031 176.266 177.300 -0.006 0.000 1.193 188 P CA -0.061 63.013 63.100 -0.043 0.000 0.765 188 P CB 0.726 32.397 31.700 -0.049 0.000 0.823 189 E N 2.300 122.500 120.200 -0.000 0.000 2.079 189 E HA 0.309 4.659 4.350 -0.000 0.000 0.252 189 E C -0.358 176.250 176.600 0.014 0.000 0.992 189 E CA -1.000 55.411 56.400 0.019 0.000 0.829 189 E CB 0.069 29.788 29.700 0.031 0.000 1.158 189 E HN 0.049 nan 8.360 nan 0.000 0.435 190 V N 4.406 124.331 119.914 0.017 0.000 2.521 190 V HA 0.054 4.174 4.120 -0.000 0.000 0.286 190 V C 1.254 177.359 176.094 0.017 0.000 1.034 190 V CA 0.124 62.432 62.300 0.015 0.000 1.045 190 V CB 0.315 32.150 31.823 0.021 0.000 0.974 190 V HN 0.728 nan 8.190 nan 0.000 0.480 191 I N 3.570 124.148 120.570 0.014 0.000 2.556 191 I HA 0.098 4.268 4.170 -0.000 0.000 0.251 191 I C -0.288 175.831 176.117 0.004 0.000 1.105 191 I CA 0.021 61.328 61.300 0.012 0.000 1.436 191 I CB -1.164 36.844 38.000 0.013 0.000 1.139 191 I HN 0.577 nan 8.210 nan 0.000 0.438 198 L N 1.389 122.531 121.223 -0.136 0.000 1.990 198 L HA -0.115 4.225 4.340 -0.000 0.000 0.213 198 L C 2.698 179.555 176.870 -0.022 0.000 1.072 198 L CA 2.885 57.550 54.840 -0.292 0.000 0.755 198 L CB -0.905 40.853 42.059 -0.502 0.000 0.889 198 L HN 0.687 nan 8.230 nan 0.000 0.432 199 E N -1.713 118.526 120.200 0.066 0.000 2.114 199 E HA -0.349 4.001 4.350 -0.000 0.000 0.199 199 E C 2.266 178.956 176.600 0.149 0.000 1.008 199 E CA 1.624 58.085 56.400 0.102 0.000 0.810 199 E CB -0.253 29.507 29.700 0.100 0.000 0.739 199 E HN 0.624 nan 8.360 nan 0.000 0.456 200 H N 0.432 119.547 119.070 0.075 0.000 2.256 200 H HA -0.154 4.402 4.556 -0.000 0.000 0.299 200 H C 2.274 177.653 175.328 0.084 0.000 1.071 200 H CA 1.768 57.879 56.048 0.106 0.000 1.280 200 H CB -0.925 28.882 29.762 0.074 0.000 1.370 200 H HN 0.397 nan 8.280 nan 0.000 0.490 201 C N 1.550 121.003 119.300 0.256 0.000 2.413 201 C HA -0.089 4.370 4.460 -0.000 0.000 0.292 201 C C 2.790 177.836 174.990 0.093 0.000 1.435 201 C CA 1.603 60.701 59.018 0.133 0.000 1.791 201 C CB -1.252 26.502 27.740 0.023 0.000 1.784 201 C HN 0.663 nan 8.230 nan 0.000 0.548 202 Q N -1.628 118.235 119.800 0.106 0.000 2.226 202 Q HA -0.092 4.248 4.340 -0.000 0.000 0.199 202 Q C 2.091 178.165 176.000 0.123 0.000 0.945 202 Q CA 0.782 56.642 55.803 0.096 0.000 0.861 202 Q CB -0.488 28.305 28.738 0.092 0.000 0.953 202 Q HN 0.759 nan 8.270 nan 0.000 0.490 203 Y N 1.334 121.643 120.300 0.015 0.000 2.128 203 Y HA -0.232 4.318 4.550 -0.000 0.000 0.284 203 Y C 1.872 177.771 175.900 -0.002 0.000 1.154 203 Y CA 1.635 59.727 58.100 -0.014 0.000 1.149 203 Y CB -0.706 37.709 38.460 -0.075 0.000 0.976 203 Y HN -0.039 nan 8.280 nan 0.000 0.505 204 V N -0.091 119.684 119.914 -0.231 0.000 2.214 204 V HA -0.382 3.738 4.120 -0.000 0.000 0.245 204 V C 2.339 178.331 176.094 -0.169 0.000 1.047 204 V CA 2.791 64.922 62.300 -0.282 0.000 0.998 204 V CB -1.611 30.187 31.823 -0.042 0.000 0.633 204 V HN 0.448 nan 8.190 nan 0.000 0.446 205 T N -0.368 114.156 114.554 -0.050 0.000 2.718 205 T HA -0.308 4.042 4.350 -0.000 0.000 0.266 205 T C 1.761 176.448 174.700 -0.022 0.000 1.033 205 T CA 2.199 64.291 62.100 -0.014 0.000 1.151 205 T CB -0.382 68.505 68.868 0.031 0.000 0.853 205 T HN 0.647 nan 8.240 nan 0.000 0.466 206 E N 0.423 120.603 120.200 -0.033 0.000 2.047 206 E HA -0.077 4.272 4.350 -0.000 0.000 0.191 206 E C 2.496 179.069 176.600 -0.046 0.000 0.987 206 E CA 0.827 57.221 56.400 -0.010 0.000 0.799 206 E CB -0.048 29.675 29.700 0.038 0.000 0.752 206 E HN 0.433 nan 8.360 nan 0.000 0.449 207 K N 0.593 120.905 120.400 -0.146 0.000 2.009 207 K HA -0.146 4.174 4.320 -0.000 0.000 0.210 207 K C 2.275 178.828 176.600 -0.078 0.000 1.049 207 K CA 1.391 57.595 56.287 -0.138 0.000 0.929 207 K CB -0.314 32.023 32.500 -0.272 0.000 0.714 207 K HN 0.010 nan 8.250 nan 0.000 0.440 208 V N 2.241 122.104 119.914 -0.086 0.000 2.332 208 V HA -0.255 3.865 4.120 -0.000 0.000 0.248 208 V C 2.328 178.407 176.094 -0.025 0.000 1.055 208 V CA 1.653 63.920 62.300 -0.055 0.000 1.038 208 V CB -0.511 31.281 31.823 -0.051 0.000 0.651 208 V HN 0.297 nan 8.190 nan 0.000 0.450 209 L N -0.244 120.985 121.223 0.011 0.000 2.093 209 L HA -0.124 4.216 4.340 -0.000 0.000 0.208 209 L C 2.723 179.681 176.870 0.147 0.000 1.085 209 L CA 1.390 56.287 54.840 0.094 0.000 0.755 209 L CB -0.795 41.328 42.059 0.106 0.000 0.904 209 L HN 0.387 nan 8.230 nan 0.000 0.435 210 A N 0.299 123.164 122.820 0.076 0.000 1.841 210 A HA -0.153 4.166 4.320 -0.000 0.000 0.214 210 A C 2.591 180.202 177.584 0.045 0.000 1.195 210 A CA 1.633 53.715 52.037 0.075 0.000 0.611 210 A CB -0.824 18.198 19.000 0.037 0.000 0.835 210 A HN 0.362 nan 8.150 nan 0.000 0.443 211 A N -0.482 122.339 122.820 0.002 0.000 1.915 211 A HA -0.151 4.169 4.320 -0.000 0.000 0.220 211 A C 2.277 179.827 177.584 -0.056 0.000 1.198 211 A CA 2.399 54.422 52.037 -0.024 0.000 0.647 211 A CB -1.221 17.754 19.000 -0.041 0.000 0.825 211 A HN 0.467 nan 8.150 nan 0.000 0.456 212 V N -1.917 117.941 119.914 -0.093 0.000 2.229 212 V HA -0.265 3.855 4.120 -0.000 0.000 0.243 212 V C 2.324 178.251 176.094 -0.279 0.000 1.042 212 V CA 2.065 64.231 62.300 -0.222 0.000 1.000 212 V CB -1.181 30.456 31.823 -0.310 0.000 0.637 212 V HN 0.640 nan 8.190 nan 0.000 0.446 213 Y N 0.575 120.835 120.300 -0.066 0.000 2.483 213 Y HA -0.199 4.351 4.550 -0.000 0.000 0.291 213 Y C 2.346 178.226 175.900 -0.033 0.000 1.143 213 Y CA 1.776 59.842 58.100 -0.056 0.000 1.289 213 Y CB -0.370 38.060 38.460 -0.051 0.000 0.983 213 Y HN 0.238 nan 8.280 nan 0.000 0.556 214 K N 0.536 120.971 120.400 0.058 0.000 2.044 214 K HA 0.004 4.324 4.320 -0.000 0.000 0.204 214 K C 2.202 178.823 176.600 0.035 0.000 1.045 214 K CA 1.299 57.617 56.287 0.052 0.000 0.951 214 K CB -0.726 31.798 32.500 0.040 0.000 0.738 214 K HN 0.049 nan 8.250 nan 0.000 0.443 215 A N 1.457 124.270 122.820 -0.012 0.000 1.859 215 A HA -0.197 4.123 4.320 -0.000 0.000 0.218 215 A C 2.271 179.858 177.584 0.005 0.000 1.209 215 A CA 2.296 54.327 52.037 -0.011 0.000 0.639 215 A CB -1.237 17.670 19.000 -0.154 0.000 0.835 215 A HN 0.358 nan 8.150 nan 0.000 0.450 216 L N 0.068 121.211 121.223 -0.134 0.000 2.151 216 L HA -0.288 4.052 4.340 -0.000 0.000 0.215 216 L C 2.582 179.472 176.870 0.033 0.000 1.084 216 L CA 1.719 56.490 54.840 -0.116 0.000 0.764 216 L CB -0.679 41.262 42.059 -0.196 0.000 0.891 216 L HN 0.593 nan 8.230 nan 0.000 0.435 217 N N -0.196 118.543 118.700 0.066 0.000 2.171 217 N HA -0.177 4.563 4.740 -0.000 0.000 0.184 217 N C 1.406 176.998 175.510 0.137 0.000 1.021 217 N CA 1.428 54.535 53.050 0.096 0.000 0.854 217 N CB -0.049 38.488 38.487 0.084 0.000 0.994 217 N HN 0.304 nan 8.380 nan 0.000 0.426 218 D N -0.012 120.479 120.400 0.152 0.000 2.182 218 D HA -0.133 4.507 4.640 -0.000 0.000 0.201 218 D C 0.788 177.148 176.300 0.099 0.000 0.986 218 D CA 1.011 55.083 54.000 0.120 0.000 0.847 218 D CB -0.424 40.448 40.800 0.120 0.000 0.942 218 D HN 0.578 nan 8.370 nan 0.000 0.467 219 H N -0.759 118.331 119.070 0.033 0.000 2.538 219 H HA 0.018 4.574 4.556 -0.000 0.000 0.286 219 H C 0.014 175.409 175.328 0.112 0.000 1.035 219 H CA -0.191 55.883 56.048 0.042 0.000 1.169 219 H CB -0.064 29.695 29.762 -0.006 0.000 1.417 219 H HN 0.174 nan 8.280 nan 0.000 0.567 220 H N 0.102 119.228 119.070 0.093 0.000 2.594 220 H HA -0.163 4.393 4.556 -0.000 0.000 0.316 220 H C -0.267 175.110 175.328 0.082 0.000 1.107 220 H CA 0.105 56.195 56.048 0.070 0.000 1.133 220 H CB -1.921 27.870 29.762 0.047 0.000 1.459 220 H HN 0.085 nan 8.280 nan 0.000 0.411 221 V N 0.037 119.970 119.914 0.032 0.000 3.503 221 V HA -0.099 4.021 4.120 -0.000 0.000 0.300 221 V C 0.816 176.891 176.094 -0.033 0.000 1.099 221 V CA 0.711 63.005 62.300 -0.010 0.000 1.117 221 V CB 0.348 32.145 31.823 -0.044 0.000 1.122 221 V HN 0.460 nan 8.190 nan 0.000 0.476 222 Y N 1.346 121.568 120.300 -0.129 0.000 2.944 222 Y HA 0.424 4.974 4.550 -0.000 0.000 0.335 222 Y C 0.775 176.633 175.900 -0.070 0.000 1.075 222 Y CA -0.436 57.591 58.100 -0.121 0.000 1.240 222 Y CB -0.034 38.363 38.460 -0.104 0.000 1.167 222 Y HN 0.533 nan 8.280 nan 0.000 0.555 223 L N 1.584 122.650 121.223 -0.261 0.000 2.010 223 L HA -0.330 4.009 4.340 -0.000 0.000 0.219 223 L C 1.921 178.601 176.870 -0.316 0.000 1.077 223 L CA 2.037 56.758 54.840 -0.198 0.000 0.773 223 L CB -0.236 41.751 42.059 -0.120 0.000 0.892 223 L HN 0.477 nan 8.230 nan 0.000 0.436 224 E N -0.247 119.555 120.200 -0.665 0.000 2.233 224 E HA -0.179 4.171 4.350 -0.000 0.000 0.199 224 E C 1.605 178.057 176.600 -0.248 0.000 1.004 224 E CA 1.251 57.317 56.400 -0.558 0.000 0.819 224 E CB -0.271 28.945 29.700 -0.808 0.000 0.738 224 E HN 0.500 nan 8.360 nan 0.000 0.478 225 G N -0.342 108.387 108.800 -0.117 0.000 4.098 225 G HA2 0.172 4.132 3.960 -0.000 0.000 0.300 225 G HA3 0.172 4.132 3.960 -0.000 0.000 0.300 225 G C -0.089 174.857 174.900 0.076 0.000 1.187 225 G CA -0.271 44.964 45.100 0.224 0.000 0.964 225 G HN 0.013 nan 8.290 nan 0.000 0.559 226 T N -0.005 114.538 114.554 -0.019 0.000 2.844 226 T HA 0.765 5.115 4.350 -0.000 0.000 0.274 226 T C -0.769 173.888 174.700 -0.072 0.000 0.991 226 T CA -0.480 61.594 62.100 -0.043 0.000 0.983 226 T CB 1.736 70.583 68.868 -0.036 0.000 1.310 226 T HN -0.025 nan 8.240 nan 0.000 0.596 227 L N 1.586 122.757 121.223 -0.087 0.000 2.949 227 L HA 0.296 4.636 4.340 -0.000 0.000 0.258 227 L C -1.665 175.130 176.870 -0.125 0.000 0.941 227 L CA -0.691 54.067 54.840 -0.136 0.000 1.053 227 L CB 1.645 43.585 42.059 -0.198 0.000 1.550 227 L HN 0.418 nan 8.230 nan 0.000 0.493 228 L N 3.897 125.034 121.223 -0.143 0.000 2.349 228 L HA 0.338 4.678 4.340 -0.000 0.000 0.275 228 L C 0.411 177.160 176.870 -0.202 0.000 1.115 228 L CA 0.435 55.196 54.840 -0.132 0.000 0.820 228 L CB 0.891 42.877 42.059 -0.122 0.000 1.135 228 L HN 0.574 nan 8.230 nan 0.000 0.445 229 K N 6.747 127.065 120.400 -0.137 0.000 3.174 229 K HA 0.372 4.692 4.320 -0.000 0.000 0.207 229 K C -2.421 174.128 176.600 -0.085 0.000 1.190 229 K CA -1.619 54.596 56.287 -0.121 0.000 1.054 229 K CB 0.255 32.730 32.500 -0.043 0.000 1.154 229 K HN 0.460 nan 8.250 nan 0.000 0.495 230 P HA -0.087 nan 4.420 nan 0.000 0.278 230 P C -1.093 176.251 177.300 0.073 0.000 1.270 230 P CA 0.035 63.090 63.100 -0.074 0.000 0.800 230 P CB 0.375 31.973 31.700 -0.171 0.000 1.142 231 N N -1.637 117.142 118.700 0.131 0.000 2.361 231 N HA 0.457 5.197 4.740 -0.000 0.000 0.302 231 N C -0.217 175.445 175.510 0.254 0.000 1.074 231 N CA -0.893 52.267 53.050 0.185 0.000 0.850 231 N CB 0.759 39.308 38.487 0.102 0.000 1.228 231 N HN 0.229 nan 8.380 nan 0.000 0.491 232 M N 1.704 121.448 119.600 0.239 0.000 2.217 232 M HA 0.106 4.586 4.480 -0.000 0.000 0.352 232 M C -0.446 175.892 176.300 0.065 0.000 1.376 232 M CA -0.621 54.757 55.300 0.130 0.000 1.107 232 M CB 0.788 33.364 32.600 -0.041 0.000 1.723 232 M HN 0.381 nan 8.290 nan 0.000 0.461 233 V N 3.997 123.948 119.914 0.060 0.000 2.540 233 V HA 0.125 4.244 4.120 -0.000 0.000 0.297 233 V C 0.695 176.754 176.094 -0.057 0.000 1.024 233 V CA 0.254 62.562 62.300 0.014 0.000 1.105 233 V CB -0.057 31.782 31.823 0.028 0.000 0.938 233 V HN 1.023 nan 8.190 nan 0.000 0.482 242 K N 1.738 121.891 120.400 -0.412 0.000 2.367 242 K HA 0.347 4.667 4.320 -0.000 0.000 0.263 242 K C -1.684 174.711 176.600 -0.341 0.000 1.000 242 K CA -0.386 55.761 56.287 -0.234 0.000 0.891 242 K CB 0.448 32.872 32.500 -0.126 0.000 1.117 242 K HN 0.370 nan 8.250 nan 0.000 0.443 243 Y N 1.564 121.867 120.300 0.005 0.000 2.330 243 Y HA 0.185 4.735 4.550 -0.000 0.000 0.336 243 Y C 0.993 176.893 175.900 0.001 0.000 1.036 243 Y CA -0.606 57.497 58.100 0.006 0.000 1.125 243 Y CB 1.822 40.289 38.460 0.012 0.000 1.194 243 Y HN 0.464 nan 8.280 nan 0.000 0.469 244 T N 3.334 117.961 114.554 0.122 0.000 2.882 244 T HA 0.185 4.535 4.350 -0.000 0.000 0.287 244 T C -1.804 172.939 174.700 0.071 0.000 1.014 244 T CA -2.088 60.054 62.100 0.070 0.000 1.049 244 T CB 0.895 69.785 68.868 0.036 0.000 1.001 244 T HN 0.408 nan 8.240 nan 0.000 0.525 245 P HA -0.004 nan 4.420 nan 0.000 0.226 245 P C 0.802 178.118 177.300 0.027 0.000 1.146 245 P CA 0.704 63.821 63.100 0.028 0.000 0.773 245 P CB 0.224 31.940 31.700 0.027 0.000 0.772 246 E N -0.750 119.473 120.200 0.037 0.000 2.051 246 E HA -0.111 4.239 4.350 -0.000 0.000 0.189 246 E C 2.095 178.723 176.600 0.046 0.000 0.979 246 E CA 1.165 57.586 56.400 0.035 0.000 0.803 246 E CB -0.581 29.138 29.700 0.032 0.000 0.761 246 E HN 0.327 nan 8.360 nan 0.000 0.451 247 Q N -0.083 119.760 119.800 0.072 0.000 2.016 247 Q HA -0.094 4.246 4.340 -0.000 0.000 0.200 247 Q C 2.260 178.305 176.000 0.075 0.000 0.978 247 Q CA 1.560 57.425 55.803 0.102 0.000 0.833 247 Q CB -0.172 28.682 28.738 0.192 0.000 0.895 247 Q HN 0.129 nan 8.270 nan 0.000 0.427 248 V N 1.543 121.495 119.914 0.063 0.000 2.324 248 V HA -0.350 3.770 4.120 -0.000 0.000 0.250 248 V C 2.323 178.415 176.094 -0.003 0.000 1.060 248 V CA 1.949 64.253 62.300 0.007 0.000 1.042 248 V CB -1.242 30.577 31.823 -0.007 0.000 0.650 248 V HN 0.426 nan 8.190 nan 0.000 0.450 249 A N -0.403 122.418 122.820 0.001 0.000 1.845 249 A HA -0.288 4.032 4.320 -0.000 0.000 0.215 249 A C 2.184 179.787 177.584 0.032 0.000 1.195 249 A CA 2.582 54.618 52.037 -0.002 0.000 0.616 249 A CB -0.633 18.369 19.000 0.002 0.000 0.832 249 A HN 0.455 nan 8.150 nan 0.000 0.443 250 M N 0.226 119.849 119.600 0.039 0.000 2.180 250 M HA -0.146 4.334 4.480 -0.000 0.000 0.260 250 M C 2.235 178.576 176.300 0.068 0.000 1.071 250 M CA 2.186 57.514 55.300 0.047 0.000 1.096 250 M CB -1.083 31.545 32.600 0.047 0.000 1.276 250 M HN 0.464 nan 8.290 nan 0.000 0.426 251 A N -1.043 121.815 122.820 0.064 0.000 1.906 251 A HA -0.328 3.992 4.320 -0.000 0.000 0.222 251 A C 2.259 179.900 177.584 0.094 0.000 1.282 251 A CA 3.265 55.342 52.037 0.068 0.000 0.675 251 A CB -1.813 17.203 19.000 0.026 0.000 0.838 251 A HN 0.679 nan 8.150 nan 0.000 0.469 252 T N -0.521 114.086 114.554 0.089 0.000 2.684 252 T HA -0.125 4.225 4.350 -0.000 0.000 0.267 252 T C 1.890 176.714 174.700 0.208 0.000 1.036 252 T CA 1.888 64.074 62.100 0.144 0.000 1.148 252 T CB -0.563 68.383 68.868 0.130 0.000 0.863 252 T HN 0.258 nan 8.240 nan 0.000 0.436 253 V N 1.675 121.706 119.914 0.196 0.000 2.453 253 V HA -0.141 3.979 4.120 -0.000 0.000 0.247 253 V C 2.736 179.003 176.094 0.289 0.000 1.048 253 V CA 1.817 64.269 62.300 0.252 0.000 1.049 253 V CB -1.509 30.412 31.823 0.164 0.000 0.672 253 V HN 0.526 nan 8.190 nan 0.000 0.457 254 T N 1.203 115.888 114.554 0.219 0.000 2.665 254 T HA -0.233 4.117 4.350 -0.000 0.000 0.268 254 T C 2.130 177.092 174.700 0.437 0.000 1.035 254 T CA 1.911 64.222 62.100 0.352 0.000 1.151 254 T CB -0.536 68.461 68.868 0.215 0.000 0.862 254 T HN 0.583 nan 8.240 nan 0.000 0.438 255 A N 1.346 124.320 122.820 0.257 0.000 1.902 255 A HA 0.046 4.366 4.320 -0.000 0.000 0.217 255 A C 2.383 180.074 177.584 0.177 0.000 1.181 255 A CA 1.159 53.302 52.037 0.178 0.000 0.623 255 A CB -0.829 18.252 19.000 0.134 0.000 0.818 255 A HN 0.479 nan 8.150 nan 0.000 0.443 256 L N -0.236 121.127 121.223 0.234 0.000 2.056 256 L HA -0.176 4.164 4.340 -0.000 0.000 0.207 256 L C 2.643 179.752 176.870 0.399 0.000 1.078 256 L CA 1.559 56.516 54.840 0.195 0.000 0.749 256 L CB -1.034 41.086 42.059 0.103 0.000 0.901 256 L HN 0.751 nan 8.230 nan 0.000 0.433 257 H N 0.492 119.788 119.070 0.376 0.000 2.563 257 H HA -0.011 4.544 4.556 -0.000 0.000 0.272 257 H C 1.729 177.140 175.328 0.138 0.000 1.005 257 H CA 0.577 56.792 56.048 0.277 0.000 1.171 257 H CB -0.065 29.755 29.762 0.098 0.000 1.351 257 H HN 0.348 nan 8.280 nan 0.000 0.602 258 R N 0.261 120.642 120.500 -0.198 0.000 2.237 258 R HA 0.040 4.380 4.340 -0.000 0.000 0.195 258 R C 1.748 178.002 176.300 -0.077 0.000 0.956 258 R CA 1.131 57.086 56.100 -0.241 0.000 1.029 258 R CB 0.437 30.638 30.300 -0.165 0.000 0.972 258 R HN 0.553 nan 8.270 nan 0.000 0.493 259 T N -2.142 112.401 114.554 -0.017 0.000 3.311 259 T HA 0.106 4.456 4.350 -0.000 0.000 0.239 259 T C 0.879 175.512 174.700 -0.112 0.000 0.976 259 T CA -0.199 61.888 62.100 -0.023 0.000 1.283 259 T CB -0.511 68.362 68.868 0.009 0.000 1.113 259 T HN -0.168 nan 8.240 nan 0.000 0.392 260 V N 5.254 125.036 119.914 -0.221 0.000 2.442 260 V HA 0.187 4.307 4.120 -0.000 0.000 0.272 260 V C -2.207 173.779 176.094 -0.181 0.000 0.989 260 V CA -1.180 60.765 62.300 -0.592 0.000 1.123 260 V CB -0.780 30.612 31.823 -0.718 0.000 1.008 260 V HN 0.424 nan 8.190 nan 0.000 0.469 261 P HA -0.085 nan 4.420 nan 0.000 0.269 261 P C 0.785 178.183 177.300 0.163 0.000 1.185 261 P CA 0.659 63.736 63.100 -0.040 0.000 0.769 261 P CB 0.595 32.247 31.700 -0.080 0.000 0.809 262 A N 2.872 125.745 122.820 0.087 0.000 2.121 262 A HA -0.033 4.287 4.320 -0.000 0.000 0.218 262 A C 1.999 179.636 177.584 0.088 0.000 1.154 262 A CA 1.650 53.706 52.037 0.032 0.000 0.679 262 A CB -1.207 17.734 19.000 -0.098 0.000 0.795 262 A HN 0.563 nan 8.150 nan 0.000 0.458 263 A N -0.408 122.438 122.820 0.044 0.000 2.067 263 A HA 0.292 4.612 4.320 -0.000 0.000 0.217 263 A C 0.986 178.570 177.584 -0.000 0.000 1.156 263 A CA 0.443 52.475 52.037 -0.009 0.000 0.683 263 A CB -0.532 18.424 19.000 -0.073 0.000 0.808 263 A HN 0.272 nan 8.150 nan 0.000 0.455 264 V N 2.119 122.057 119.914 0.041 0.000 2.540 264 V HA 0.034 4.154 4.120 -0.000 0.000 0.297 264 V C -0.925 175.198 176.094 0.047 0.000 1.024 264 V CA -0.299 61.990 62.300 -0.018 0.000 1.105 264 V CB 0.786 32.516 31.823 -0.154 0.000 0.938 264 V HN 0.407 nan 8.190 nan 0.000 0.482 265 P HA 0.146 nan 4.420 nan 0.000 0.236 265 P C 0.523 177.835 177.300 0.019 0.000 1.177 265 P CA 0.813 63.928 63.100 0.025 0.000 0.773 265 P CB 0.673 32.367 31.700 -0.009 0.000 0.878 266 G N -0.175 108.586 108.800 -0.064 0.000 2.702 266 G HA2 0.529 4.489 3.960 -0.000 0.000 0.296 266 G HA3 0.529 4.489 3.960 -0.000 0.000 0.296 266 G C -1.650 173.099 174.900 -0.251 0.000 1.463 266 G CA -0.488 44.546 45.100 -0.109 0.000 0.890 266 G HN -0.032 nan 8.290 nan 0.000 0.534 267 I N 1.340 121.723 120.570 -0.312 0.000 2.668 267 I HA 0.195 4.365 4.170 -0.000 0.000 0.276 267 I C -0.240 175.584 176.117 -0.489 0.000 1.139 267 I CA -0.521 60.473 61.300 -0.510 0.000 1.133 267 I CB 1.296 38.825 38.000 -0.785 0.000 1.327 267 I HN 0.332 nan 8.210 nan 0.000 0.520 268 C N 5.030 124.126 119.300 -0.340 0.000 2.345 268 C HA 0.276 4.736 4.460 -0.000 0.000 0.349 268 C C 0.882 175.766 174.990 -0.176 0.000 1.130 268 C CA -0.698 58.180 59.018 -0.233 0.000 1.574 268 C CB -2.010 25.560 27.740 -0.283 0.000 2.108 268 C HN 0.409 nan 8.230 nan 0.000 0.516 269 F N 2.625 122.569 119.950 -0.010 0.000 2.646 269 F HA 0.231 4.758 4.527 -0.000 0.000 0.321 269 F C 0.696 176.598 175.800 0.168 0.000 1.241 269 F CA -0.166 57.886 58.000 0.087 0.000 1.365 269 F CB 0.180 39.285 39.000 0.175 0.000 1.143 269 F HN 0.424 nan 8.300 nan 0.000 0.601 270 L N -1.281 120.205 121.223 0.437 0.000 2.362 270 L HA 0.546 4.886 4.340 -0.000 0.000 0.275 270 L C 0.517 177.596 176.870 0.347 0.000 0.998 270 L CA -0.485 54.573 54.840 0.363 0.000 0.820 270 L CB 1.353 43.534 42.059 0.204 0.000 1.270 270 L HN 0.554 nan 8.230 nan 0.000 0.415 271 S N 1.896 117.760 115.700 0.275 0.000 2.371 271 S HA 0.139 4.609 4.470 -0.000 0.000 0.224 271 S C 1.272 175.854 174.600 -0.031 0.000 1.029 271 S CA 0.356 58.492 58.200 -0.106 0.000 0.978 271 S CB -1.317 61.562 63.200 -0.534 0.000 0.833 271 S HN 1.965 nan 8.310 nan 0.000 0.466 272 G N 1.423 110.240 108.800 0.028 0.000 2.172 272 G HA2 0.213 4.173 3.960 -0.000 0.000 0.244 272 G HA3 0.213 4.173 3.960 -0.000 0.000 0.244 272 G C 1.016 175.912 174.900 -0.007 0.000 0.743 272 G CA 0.283 45.398 45.100 0.025 0.000 1.146 272 G HN 1.818 nan 8.290 nan 0.000 0.327 273 G N 0.722 109.511 108.800 -0.020 0.000 2.184 273 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.264 273 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.264 273 G C 0.582 175.455 174.900 -0.044 0.000 0.975 273 G CA 1.048 46.133 45.100 -0.025 0.000 0.642 273 G HN 1.063 nan 8.290 nan 0.000 0.536 274 M N 1.472 121.023 119.600 -0.080 0.000 2.342 274 M HA 0.482 4.961 4.480 -0.000 0.000 0.332 274 M C 1.342 177.577 176.300 -0.109 0.000 1.166 274 M CA 0.013 55.255 55.300 -0.097 0.000 1.086 274 M CB 1.409 33.924 32.600 -0.142 0.000 1.541 274 M HN 0.468 nan 8.290 nan 0.000 0.462 275 S N 0.968 116.619 115.700 -0.082 0.000 2.589 275 S HA 0.053 4.523 4.470 -0.000 0.000 0.265 275 S C 0.713 175.245 174.600 -0.114 0.000 1.342 275 S CA -0.296 57.862 58.200 -0.070 0.000 1.005 275 S CB 0.511 63.690 63.200 -0.036 0.000 0.909 275 S HN 0.779 nan 8.310 nan 0.000 0.555 276 E N 0.342 120.488 120.200 -0.089 0.000 2.209 276 E HA -0.208 4.142 4.350 -0.000 0.000 0.196 276 E C 1.738 178.254 176.600 -0.140 0.000 0.993 276 E CA 1.506 57.839 56.400 -0.112 0.000 0.819 276 E CB -0.115 29.554 29.700 -0.050 0.000 0.745 276 E HN 0.810 nan 8.360 nan 0.000 0.477 277 E N 1.306 121.449 120.200 -0.094 0.000 2.021 277 E HA -0.144 4.206 4.350 -0.000 0.000 0.189 277 E C 1.288 177.836 176.600 -0.086 0.000 0.980 277 E CA 1.545 57.900 56.400 -0.074 0.000 0.803 277 E CB -0.052 29.648 29.700 0.000 0.000 0.766 277 E HN 0.143 nan 8.360 nan 0.000 0.449 278 D N 0.033 120.392 120.400 -0.067 0.000 2.158 278 D HA -0.187 4.453 4.640 -0.000 0.000 0.197 278 D C 1.684 177.900 176.300 -0.140 0.000 0.995 278 D CA 1.655 55.613 54.000 -0.071 0.000 0.846 278 D CB -0.164 40.599 40.800 -0.061 0.000 0.941 278 D HN 0.337 nan 8.370 nan 0.000 0.456 279 A N -0.091 122.591 122.820 -0.230 0.000 2.015 279 A HA -0.112 4.207 4.320 -0.000 0.000 0.219 279 A C 2.199 179.649 177.584 -0.224 0.000 1.163 279 A CA 1.533 53.349 52.037 -0.368 0.000 0.646 279 A CB -0.517 18.006 19.000 -0.796 0.000 0.806 279 A HN 0.199 nan 8.150 nan 0.000 0.448 280 T N 0.131 114.533 114.554 -0.252 0.000 2.939 280 T HA 0.083 4.433 4.350 -0.000 0.000 0.254 280 T C 1.833 176.339 174.700 -0.323 0.000 1.041 280 T CA 0.981 62.853 62.100 -0.381 0.000 1.142 280 T CB -0.305 68.155 68.868 -0.680 0.000 0.874 280 T HN 0.332 nan 8.240 nan 0.000 0.452 281 L N 1.422 122.545 121.223 -0.167 0.000 1.970 281 L HA -0.159 4.181 4.340 -0.000 0.000 0.212 281 L C 2.539 179.387 176.870 -0.037 0.000 1.071 281 L CA 1.350 56.184 54.840 -0.011 0.000 0.751 281 L CB -0.839 41.257 42.059 0.063 0.000 0.889 281 L HN 0.186 nan 8.230 nan 0.000 0.432 282 N N 0.181 118.838 118.700 -0.072 0.000 2.104 282 N HA -0.194 4.545 4.740 -0.000 0.000 0.190 282 N C 1.641 177.060 175.510 -0.151 0.000 1.024 282 N CA 1.112 54.100 53.050 -0.104 0.000 0.853 282 N CB -0.531 37.878 38.487 -0.130 0.000 1.008 282 N HN 0.168 nan 8.380 nan 0.000 0.424 283 L N 1.146 122.288 121.223 -0.135 0.000 2.046 283 L HA -0.066 4.274 4.340 -0.000 0.000 0.208 283 L C 1.741 178.576 176.870 -0.059 0.000 1.077 283 L CA 1.692 56.461 54.840 -0.118 0.000 0.747 283 L CB -1.394 40.669 42.059 0.006 0.000 0.896 283 L HN 0.116 nan 8.230 nan 0.000 0.432 284 N N 0.164 118.833 118.700 -0.051 0.000 2.013 284 N HA -0.204 4.536 4.740 -0.000 0.000 0.195 284 N C 1.914 177.438 175.510 0.024 0.000 1.051 284 N CA 2.229 55.287 53.050 0.013 0.000 0.851 284 N CB -0.531 37.999 38.487 0.072 0.000 1.044 284 N HN 0.472 nan 8.380 nan 0.000 0.422 285 A N 0.490 123.319 122.820 0.014 0.000 1.971 285 A HA -0.206 4.114 4.320 -0.000 0.000 0.222 285 A C 2.376 179.964 177.584 0.007 0.000 1.182 285 A CA 1.725 53.771 52.037 0.015 0.000 0.649 285 A CB -1.111 17.892 19.000 0.005 0.000 0.818 285 A HN 0.508 nan 8.150 nan 0.000 0.458 286 I N -0.577 119.979 120.570 -0.023 0.000 2.286 286 I HA -0.234 3.936 4.170 -0.000 0.000 0.248 286 I C 1.526 177.685 176.117 0.070 0.000 1.115 286 I CA 1.459 62.760 61.300 0.001 0.000 1.392 286 I CB -0.351 37.590 38.000 -0.100 0.000 1.065 286 I HN 0.318 nan 8.210 nan 0.000 0.418 287 N N 0.152 118.893 118.700 0.069 0.000 2.461 287 N HA 0.070 4.810 4.740 -0.000 0.000 0.188 287 N C 1.127 176.673 175.510 0.060 0.000 1.134 287 N CA 0.573 53.676 53.050 0.088 0.000 0.878 287 N CB 0.215 38.758 38.487 0.092 0.000 0.972 287 N HN 0.301 nan 8.380 nan 0.000 0.456 288 L N -0.792 120.459 121.223 0.046 0.000 2.766 288 L HA 0.289 4.629 4.340 -0.000 0.000 0.242 288 L C 0.066 176.950 176.870 0.024 0.000 1.136 288 L CA -0.410 54.450 54.840 0.034 0.000 0.933 288 L CB 0.413 42.494 42.059 0.036 0.000 1.241 288 L HN 0.130 nan 8.230 nan 0.000 0.522 289 C N 2.857 122.173 119.300 0.026 0.000 2.653 289 C HA 0.196 4.656 4.460 -0.000 0.000 0.421 289 C C -1.221 173.766 174.990 -0.005 0.000 1.334 289 C CA -1.071 57.955 59.018 0.014 0.000 1.885 289 C CB 0.292 28.046 27.740 0.025 0.000 2.645 289 C HN 0.158 nan 8.230 nan 0.000 0.601 290 P HA 0.172 nan 4.420 nan 0.000 0.220 290 P C -0.351 176.911 177.300 -0.064 0.000 1.778 290 P CA 0.356 63.438 63.100 -0.031 0.000 0.912 290 P CB -0.220 31.467 31.700 -0.021 0.000 1.861 291 L N 0.784 121.951 121.223 -0.093 0.000 2.211 291 L HA 0.644 4.984 4.340 -0.000 0.000 0.259 291 L C -2.268 174.494 176.870 -0.180 0.000 1.031 291 L CA -2.430 52.299 54.840 -0.184 0.000 0.877 291 L CB 1.370 43.252 42.059 -0.295 0.000 1.457 291 L HN -0.121 nan 8.230 nan 0.000 0.466 292 P HA 0.384 nan 4.420 nan 0.000 0.281 292 P C -1.373 175.747 177.300 -0.299 0.000 1.249 292 P CA -0.319 62.653 63.100 -0.213 0.000 0.810 292 P CB 0.626 32.244 31.700 -0.136 0.000 1.008 293 K N 1.787 121.939 120.400 -0.414 0.000 2.956 293 K HA 0.133 4.453 4.320 -0.000 0.000 0.239 293 K C -2.168 174.021 176.600 -0.685 0.000 1.253 293 K CA -0.651 55.246 56.287 -0.650 0.000 0.963 293 K CB 1.208 33.648 32.500 -0.099 0.000 1.297 293 K HN 0.327 nan 8.250 nan 0.000 0.566 294 P HA -0.119 nan 4.420 nan 0.000 0.236 294 P C -0.759 176.289 177.300 -0.420 0.000 1.172 294 P CA 0.536 63.247 63.100 -0.649 0.000 0.759 294 P CB -0.004 31.297 31.700 -0.665 0.000 0.843 295 W N -0.603 120.681 121.300 -0.026 0.000 3.022 295 W HA 0.416 5.076 4.660 -0.000 0.000 0.335 295 W C -0.485 176.022 176.519 -0.019 0.000 1.133 295 W CA -1.535 55.787 57.345 -0.037 0.000 1.219 295 W CB 0.691 30.109 29.460 -0.070 0.000 1.409 295 W HN -0.411 nan 8.180 nan 0.000 0.507 296 K N 3.452 124.017 120.400 0.275 0.000 2.405 296 K HA 0.018 4.338 4.320 -0.000 0.000 0.273 296 K C -0.263 176.434 176.600 0.161 0.000 1.116 296 K CA 0.366 56.756 56.287 0.171 0.000 1.155 296 K CB 0.444 32.993 32.500 0.082 0.000 0.858 296 K HN 0.464 nan 8.250 nan 0.000 0.477 297 L N 2.663 124.019 121.223 0.222 0.000 2.270 297 L HA 0.116 4.456 4.340 -0.000 0.000 0.286 297 L C 0.958 177.993 176.870 0.275 0.000 1.059 297 L CA -0.175 54.829 54.840 0.272 0.000 0.839 297 L CB 1.084 43.411 42.059 0.446 0.000 1.221 297 L HN 0.604 nan 8.230 nan 0.000 0.431 298 S N 2.668 118.479 115.700 0.185 0.000 2.816 298 S HA 0.758 5.228 4.470 -0.000 0.000 0.253 298 S C -0.770 174.001 174.600 0.286 0.000 1.055 298 S CA -0.407 57.914 58.200 0.201 0.000 1.032 298 S CB 0.961 64.143 63.200 -0.030 0.000 1.270 298 S HN 0.328 nan 8.310 nan 0.000 0.587 299 F N -0.570 119.264 119.950 -0.194 0.000 2.643 299 F HA 0.819 5.346 4.527 -0.000 0.000 0.314 299 F C -0.397 175.159 175.800 -0.407 0.000 1.096 299 F CA -0.969 56.730 58.000 -0.501 0.000 0.953 299 F CB 1.591 39.809 39.000 -1.304 0.000 1.345 299 F HN 0.301 nan 8.300 nan 0.000 0.468 300 S N 1.362 116.865 115.700 -0.329 0.000 2.606 300 S HA 0.405 4.875 4.470 -0.000 0.000 0.156 300 S C -1.553 173.149 174.600 0.169 0.000 1.308 300 S CA -0.333 57.781 58.200 -0.144 0.000 1.228 300 S CB -0.589 62.561 63.200 -0.083 0.000 1.568 300 S HN 0.615 nan 8.310 nan 0.000 0.397 301 Y N 0.092 120.542 120.300 0.250 0.000 2.307 301 Y HA 0.567 5.117 4.550 -0.000 0.000 0.324 301 Y C 1.526 177.541 175.900 0.191 0.000 1.238 301 Y CA -0.575 57.662 58.100 0.228 0.000 1.280 301 Y CB 1.280 39.898 38.460 0.263 0.000 1.248 301 Y HN 0.470 nan 8.280 nan 0.000 0.508 302 G N 1.183 110.175 108.800 0.319 0.000 2.446 302 G HA2 0.027 3.987 3.960 -0.000 0.000 0.200 302 G HA3 0.027 3.987 3.960 -0.000 0.000 0.200 302 G C 1.043 176.051 174.900 0.181 0.000 1.707 302 G CA -0.268 44.963 45.100 0.218 0.000 0.697 302 G HN 0.450 nan 8.290 nan 0.000 0.675 303 R N 1.461 122.029 120.500 0.114 0.000 2.112 303 R HA -0.030 4.310 4.340 -0.000 0.000 0.242 303 R C 2.672 179.011 176.300 0.065 0.000 1.137 303 R CA 1.776 57.916 56.100 0.067 0.000 0.944 303 R CB -1.199 29.115 30.300 0.022 0.000 0.857 303 R HN 0.361 nan 8.270 nan 0.000 0.435 304 A N -0.267 122.568 122.820 0.024 0.000 2.186 304 A HA -0.067 4.253 4.320 -0.000 0.000 0.219 304 A C 1.884 179.530 177.584 0.103 0.000 1.159 304 A CA 1.142 53.153 52.037 -0.044 0.000 0.680 304 A CB -0.310 18.457 19.000 -0.387 0.000 0.787 304 A HN 0.279 nan 8.150 nan 0.000 0.467 305 L N -2.564 118.792 121.223 0.222 0.000 2.749 305 L HA 0.070 4.410 4.340 -0.000 0.000 0.242 305 L C 2.292 179.367 176.870 0.341 0.000 1.103 305 L CA 0.339 55.356 54.840 0.296 0.000 0.906 305 L CB 0.123 42.434 42.059 0.420 0.000 1.228 305 L HN 0.439 nan 8.230 nan 0.000 0.517 306 Q N -0.635 119.321 119.800 0.261 0.000 2.481 306 Q HA 0.157 4.497 4.340 -0.000 0.000 0.219 306 Q C 2.263 178.375 176.000 0.187 0.000 0.920 306 Q CA 0.705 56.671 55.803 0.272 0.000 0.915 306 Q CB 0.102 28.995 28.738 0.259 0.000 1.057 306 Q HN 0.344 nan 8.270 nan 0.000 0.581 307 A N 2.157 125.040 122.820 0.104 0.000 1.886 307 A HA -0.398 3.922 4.320 -0.000 0.000 0.240 307 A C 2.302 179.923 177.584 0.063 0.000 1.875 307 A CA 3.252 55.320 52.037 0.052 0.000 0.760 307 A CB -1.520 17.499 19.000 0.033 0.000 0.849 307 A HN 0.533 nan 8.150 nan 0.000 0.505 308 S N -0.343 115.410 115.700 0.088 0.000 2.355 308 S HA 0.121 4.591 4.470 -0.000 0.000 0.222 308 S C 2.076 176.757 174.600 0.135 0.000 1.031 308 S CA 1.610 59.865 58.200 0.091 0.000 0.993 308 S CB -0.892 62.357 63.200 0.082 0.000 0.859 308 S HN 1.430 nan 8.310 nan 0.000 0.453 309 A N 0.650 123.591 122.820 0.202 0.000 2.172 309 A HA 0.254 4.574 4.320 -0.000 0.000 0.216 309 A C 2.065 179.847 177.584 0.330 0.000 1.154 309 A CA 0.968 53.169 52.037 0.273 0.000 0.701 309 A CB -0.541 18.656 19.000 0.330 0.000 0.789 309 A HN 0.491 nan 8.150 nan 0.000 0.465 310 L N -1.632 119.687 121.223 0.159 0.000 2.416 310 L HA 0.326 4.666 4.340 -0.000 0.000 0.216 310 L C 2.402 179.271 176.870 -0.001 0.000 1.098 310 L CA 1.453 56.211 54.840 -0.138 0.000 0.840 310 L CB -0.416 41.419 42.059 -0.374 0.000 0.981 310 L HN 0.275 nan 8.230 nan 0.000 0.462 311 A N -1.008 121.840 122.820 0.048 0.000 2.030 311 A HA 0.233 4.553 4.320 -0.000 0.000 0.215 311 A C 2.309 179.942 177.584 0.083 0.000 1.164 311 A CA 0.927 52.990 52.037 0.042 0.000 0.697 311 A CB -0.564 18.453 19.000 0.029 0.000 0.827 311 A HN 0.372 nan 8.150 nan 0.000 0.457 312 A N -1.596 121.304 122.820 0.133 0.000 2.014 312 A HA -0.058 4.262 4.320 -0.000 0.000 0.218 312 A C 1.863 179.579 177.584 0.220 0.000 1.163 312 A CA 1.369 53.496 52.037 0.151 0.000 0.652 312 A CB -0.584 18.511 19.000 0.158 0.000 0.808 312 A HN 0.799 nan 8.150 nan 0.000 0.449 313 W N 0.013 121.339 121.300 0.044 0.000 2.488 313 W HA 0.235 4.895 4.660 -0.000 0.000 0.304 313 W C 1.689 178.209 176.519 0.003 0.000 1.175 313 W CA 1.587 58.962 57.345 0.051 0.000 1.365 313 W CB -0.486 29.043 29.460 0.115 0.000 1.131 313 W HN 0.563 nan 8.180 nan 0.000 0.520 314 G N 0.206 109.035 108.800 0.048 0.000 2.244 314 G HA2 -0.124 3.836 3.960 -0.000 0.000 0.274 314 G HA3 -0.124 3.836 3.960 -0.000 0.000 0.274 314 G C 1.243 175.854 174.900 -0.481 0.000 1.002 314 G CA 1.485 46.485 45.100 -0.167 0.000 0.740 314 G HN 1.532 nan 8.290 nan 0.000 0.516 315 G N -0.767 107.338 108.800 -1.158 0.000 2.399 315 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.216 315 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.216 315 G C 0.516 174.692 174.900 -1.207 0.000 1.096 315 G CA 0.532 44.710 45.100 -1.538 0.000 0.650 315 G HN 1.211 nan 8.290 nan 0.000 0.512 316 K N 2.054 122.052 120.400 -0.668 0.000 2.036 316 K HA 0.358 4.678 4.320 -0.000 0.000 0.246 316 K C 1.450 177.919 176.600 -0.218 0.000 1.148 316 K CA 0.283 56.373 56.287 -0.329 0.000 1.200 316 K CB 0.325 32.726 32.500 -0.165 0.000 0.964 316 K HN 0.671 nan 8.250 nan 0.000 0.364 317 A N 2.426 125.189 122.820 -0.096 0.000 2.292 317 A HA -0.097 4.223 4.320 -0.000 0.000 0.205 317 A C 1.711 179.404 177.584 0.183 0.000 1.243 317 A CA 1.402 53.584 52.037 0.242 0.000 0.783 317 A CB -0.331 18.808 19.000 0.231 0.000 0.760 317 A HN 0.743 nan 8.150 nan 0.000 0.498 318 A N -0.618 122.262 122.820 0.099 0.000 2.303 318 A HA 0.141 4.461 4.320 -0.000 0.000 0.217 318 A C 0.958 178.606 177.584 0.108 0.000 1.205 318 A CA 0.039 52.126 52.037 0.083 0.000 0.875 318 A CB 0.041 19.063 19.000 0.037 0.000 0.910 318 A HN 0.403 nan 8.150 nan 0.000 0.501 319 N N 0.313 119.110 118.700 0.162 0.000 2.451 319 N HA 0.068 4.808 4.740 -0.000 0.000 0.264 319 N C 0.925 176.581 175.510 0.243 0.000 1.167 319 N CA 0.021 53.181 53.050 0.183 0.000 0.898 319 N CB 0.538 39.135 38.487 0.183 0.000 1.176 319 N HN 0.582 nan 8.380 nan 0.000 0.507 320 K N 1.256 121.779 120.400 0.204 0.000 2.044 320 K HA -0.162 4.158 4.320 -0.000 0.000 0.210 320 K C 1.163 177.818 176.600 0.092 0.000 1.049 320 K CA 1.424 57.797 56.287 0.143 0.000 0.927 320 K CB 0.315 32.877 32.500 0.103 0.000 0.713 320 K HN 0.255 nan 8.250 nan 0.000 0.443 321 E N -0.153 120.100 120.200 0.089 0.000 2.008 321 E HA -0.156 4.194 4.350 -0.000 0.000 0.191 321 E C 2.081 178.732 176.600 0.086 0.000 0.986 321 E CA 0.873 57.317 56.400 0.073 0.000 0.807 321 E CB -0.226 29.512 29.700 0.063 0.000 0.766 321 E HN 0.427 nan 8.360 nan 0.000 0.450 322 A N 0.952 123.829 122.820 0.096 0.000 1.971 322 A HA -0.272 4.048 4.320 -0.000 0.000 0.222 322 A C 2.366 180.023 177.584 0.123 0.000 1.182 322 A CA 2.352 54.449 52.037 0.100 0.000 0.649 322 A CB -1.043 18.017 19.000 0.101 0.000 0.818 322 A HN 0.221 nan 8.150 nan 0.000 0.458 323 T N -0.504 114.141 114.554 0.152 0.000 2.812 323 T HA -0.099 4.251 4.350 -0.000 0.000 0.264 323 T C 1.994 176.772 174.700 0.130 0.000 1.042 323 T CA 1.504 63.709 62.100 0.173 0.000 1.140 323 T CB -0.205 68.790 68.868 0.213 0.000 0.870 323 T HN 0.660 nan 8.240 nan 0.000 0.445 324 Q N 0.430 120.281 119.800 0.084 0.000 2.364 324 Q HA -0.069 4.271 4.340 -0.000 0.000 0.207 324 Q C 2.236 178.327 176.000 0.152 0.000 0.970 324 Q CA 0.709 56.575 55.803 0.105 0.000 0.888 324 Q CB 0.044 28.819 28.738 0.062 0.000 0.951 324 Q HN 0.501 nan 8.270 nan 0.000 0.469 325 E N 0.998 121.266 120.200 0.113 0.000 2.006 325 E HA -0.150 4.200 4.350 -0.000 0.000 0.192 325 E C 2.049 178.703 176.600 0.091 0.000 0.993 325 E CA 1.154 57.605 56.400 0.085 0.000 0.808 325 E CB -0.370 29.371 29.700 0.069 0.000 0.764 325 E HN 0.323 nan 8.360 nan 0.000 0.449 326 A N 0.605 123.494 122.820 0.114 0.000 2.148 326 A HA -0.201 4.119 4.320 -0.000 0.000 0.222 326 A C 1.878 179.557 177.584 0.158 0.000 1.161 326 A CA 1.427 53.536 52.037 0.119 0.000 0.662 326 A CB -0.630 18.451 19.000 0.136 0.000 0.799 326 A HN 0.301 nan 8.150 nan 0.000 0.466 327 F N -1.570 118.400 119.950 0.033 0.000 2.437 327 F HA 0.202 4.729 4.527 -0.000 0.000 0.288 327 F C 1.942 177.755 175.800 0.022 0.000 1.085 327 F CA 0.752 58.766 58.000 0.023 0.000 1.430 327 F CB -0.064 38.922 39.000 -0.023 0.000 1.120 327 F HN 0.063 nan 8.300 nan 0.000 0.556 328 M N 0.712 120.239 119.600 -0.121 0.000 2.374 328 M HA -0.130 4.350 4.480 -0.000 0.000 0.264 328 M C 2.077 178.273 176.300 -0.173 0.000 1.067 328 M CA 1.244 56.427 55.300 -0.195 0.000 1.103 328 M CB -0.790 31.797 32.600 -0.023 0.000 1.402 328 M HN 0.251 nan 8.290 nan 0.000 0.444 329 K N -0.305 120.031 120.400 -0.108 0.000 2.044 329 K HA -0.087 4.233 4.320 -0.000 0.000 0.204 329 K C 1.910 178.450 176.600 -0.099 0.000 1.045 329 K CA 0.612 56.858 56.287 -0.068 0.000 0.951 329 K CB 0.188 32.677 32.500 -0.018 0.000 0.738 329 K HN 0.053 nan 8.250 nan 0.000 0.443 330 R N 0.640 121.072 120.500 -0.115 0.000 2.120 330 R HA -0.052 4.288 4.340 -0.000 0.000 0.234 330 R C 2.141 178.319 176.300 -0.204 0.000 1.123 330 R CA 1.234 57.261 56.100 -0.123 0.000 0.975 330 R CB -0.970 29.302 30.300 -0.047 0.000 0.866 330 R HN 0.318 nan 8.270 nan 0.000 0.446 331 A N 0.945 123.576 122.820 -0.315 0.000 1.877 331 A HA -0.090 4.230 4.320 -0.000 0.000 0.216 331 A C 2.255 179.736 177.584 -0.171 0.000 1.186 331 A CA 1.426 53.280 52.037 -0.305 0.000 0.620 331 A CB -0.334 18.338 19.000 -0.546 0.000 0.822 331 A HN 0.187 nan 8.150 nan 0.000 0.443 332 M N -0.823 118.690 119.600 -0.145 0.000 2.288 332 M HA -0.007 4.473 4.480 -0.000 0.000 0.266 332 M C 2.518 178.778 176.300 -0.067 0.000 1.072 332 M CA 0.929 56.185 55.300 -0.073 0.000 1.132 332 M CB -0.444 32.129 32.600 -0.045 0.000 1.386 332 M HN 0.484 nan 8.290 nan 0.000 0.432 333 A N 1.639 124.405 122.820 -0.089 0.000 1.834 333 A HA -0.183 4.137 4.320 -0.000 0.000 0.216 333 A C 1.747 179.164 177.584 -0.278 0.000 1.203 333 A CA 1.911 53.899 52.037 -0.082 0.000 0.621 333 A CB -1.011 17.922 19.000 -0.110 0.000 0.841 333 A HN 0.496 nan 8.150 nan 0.000 0.446 334 N N -0.518 117.925 118.700 -0.429 0.000 2.609 334 N HA -0.100 4.640 4.740 -0.000 0.000 0.190 334 N C 1.435 176.543 175.510 -0.669 0.000 1.157 334 N CA 1.036 53.673 53.050 -0.688 0.000 0.918 334 N CB -0.589 37.286 38.487 -1.020 0.000 0.978 334 N HN 0.663 nan 8.380 nan 0.000 0.448 335 C N 0.785 119.910 119.300 -0.293 0.000 2.564 335 C HA 0.069 4.529 4.460 -0.000 0.000 0.281 335 C C 2.413 177.398 174.990 -0.008 0.000 1.314 335 C CA 0.459 59.454 59.018 -0.039 0.000 1.706 335 C CB -0.483 27.275 27.740 0.029 0.000 2.109 335 C HN 0.401 nan 8.230 nan 0.000 0.502 336 Q N 0.912 120.712 119.800 -0.001 0.000 2.170 336 Q HA -0.102 4.238 4.340 -0.000 0.000 0.203 336 Q C 2.467 178.505 176.000 0.063 0.000 0.976 336 Q CA 1.652 57.497 55.803 0.070 0.000 0.858 336 Q CB -0.365 28.471 28.738 0.163 0.000 0.907 336 Q HN 0.807 nan 8.270 nan 0.000 0.433 337 A N 1.396 124.181 122.820 -0.059 0.000 1.940 337 A HA -0.122 4.198 4.320 -0.000 0.000 0.219 337 A C 2.278 179.855 177.584 -0.011 0.000 1.176 337 A CA 1.648 53.622 52.037 -0.106 0.000 0.631 337 A CB -0.598 18.216 19.000 -0.309 0.000 0.814 337 A HN 0.394 nan 8.150 nan 0.000 0.446 338 A N -1.125 121.703 122.820 0.014 0.000 2.119 338 A HA 0.023 4.343 4.320 -0.000 0.000 0.216 338 A C 2.000 179.639 177.584 0.092 0.000 1.152 338 A CA 1.173 53.272 52.037 0.102 0.000 0.708 338 A CB -0.146 18.965 19.000 0.186 0.000 0.805 338 A HN 0.368 nan 8.150 nan 0.000 0.460 339 K N -1.603 118.841 120.400 0.072 0.000 2.186 339 K HA 0.119 4.439 4.320 -0.000 0.000 0.202 339 K C 1.497 178.138 176.600 0.067 0.000 1.052 339 K CA 1.007 57.335 56.287 0.068 0.000 0.965 339 K CB -0.073 32.465 32.500 0.063 0.000 0.746 339 K HN 0.685 nan 8.250 nan 0.000 0.457 340 G N 1.302 110.147 108.800 0.076 0.000 2.232 340 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.226 340 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.226 340 G C 0.400 175.351 174.900 0.085 0.000 0.996 340 G CA 0.081 45.226 45.100 0.075 0.000 0.626 340 G HN 0.379 nan 8.290 nan 0.000 0.509 341 Q N -0.060 119.789 119.800 0.083 0.000 2.292 341 Q HA 0.383 4.723 4.340 -0.000 0.000 0.235 341 Q C -0.231 175.830 176.000 0.102 0.000 0.910 341 Q CA -0.009 55.836 55.803 0.070 0.000 0.952 341 Q CB -0.039 28.730 28.738 0.052 0.000 1.089 341 Q HN 0.621 nan 8.270 nan 0.000 0.431 342 Y N -0.393 119.903 120.300 -0.005 0.000 2.341 342 Y HA 0.429 4.979 4.550 -0.000 0.000 0.338 342 Y C -0.973 174.927 175.900 -0.001 0.000 0.965 342 Y CA -1.160 56.931 58.100 -0.014 0.000 1.108 342 Y CB 1.062 39.504 38.460 -0.029 0.000 1.180 342 Y HN -0.192 nan 8.280 nan 0.000 0.458 343 V N 6.296 125.813 119.914 -0.661 0.000 2.483 343 V HA 0.116 4.236 4.120 -0.000 0.000 0.295 343 V C 0.911 176.585 176.094 -0.700 0.000 1.035 343 V CA -0.517 61.508 62.300 -0.459 0.000 0.896 343 V CB 1.287 32.955 31.823 -0.258 0.000 0.986 343 V HN 0.963 nan 8.190 nan 0.000 0.447 344 H N 3.066 121.942 119.070 -0.322 0.000 2.284 344 H HA 0.015 4.571 4.556 -0.000 0.000 0.304 344 H C 0.738 175.975 175.328 -0.150 0.000 1.069 344 H CA 2.004 57.954 56.048 -0.163 0.000 1.327 344 H CB 0.535 30.300 29.762 0.005 0.000 1.387 344 H HN 0.827 nan 8.280 nan 0.000 0.498 345 T N 0.000 114.693 114.554 0.232 0.000 3.816 345 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 345 T CA 0.000 62.195 62.100 0.159 0.000 1.349 345 T CB 0.000 68.865 68.868 -0.005 0.000 0.612 345 T HN 0.000 nan 8.240 nan 0.000 0.658