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_W DATA FIRST_RESID 6 DATA SEQUENCE ALTQEQKKEL SEIAQSIVAN GKGILAADES VGTMGNRLQR IKVENTEENR DATA SEQUENCE RQFREILFSV DSSINQSIGG VILFHETLYQ KDSQGKLFRN ILKEKGIVVG DATA SEQUENCE IKLXXXXXXX XXXXXXXXXX XXXGLSERCA QYKKDGVDFG KWRPXXXXXX DATA SEQUENCE XXPSSLAIQE NANALARYAS ICQQNGLVPI VEPEVXXXXX HDLEHCQYVT DATA SEQUENCE EKVLAAVYKA LNDHHVYLEG TLLKPNMVTX XXXXXXXYTP EQVAMATVTA DATA SEQUENCE LHRTVPAAVP GICFLSGGMS EEDATLNLNA INLCPLPKPW KLSFSYGRAL DATA SEQUENCE QASALAAWGG KAANKEATQE AFMKRAMANC QAAKGQYV 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 0.000 177.580 177.584 -0.007 0.000 1.274 6 A CA 0.000 52.057 52.037 0.034 0.000 0.836 6 A CB 0.000 19.065 19.000 0.108 0.000 0.831 7 L N 1.841 123.038 121.223 -0.043 0.000 2.720 7 L HA 0.038 4.377 4.340 -0.001 0.000 0.289 7 L C 1.308 178.114 176.870 -0.106 0.000 1.232 7 L CA 0.865 55.639 54.840 -0.111 0.000 0.915 7 L CB -0.186 41.748 42.059 -0.209 0.000 1.184 7 L HN 0.933 nan 8.230 nan 0.000 0.491 8 T N -0.382 114.109 114.554 -0.106 0.000 2.881 8 T HA 0.155 4.504 4.350 -0.001 0.000 0.278 8 T C 0.603 175.232 174.700 -0.118 0.000 0.982 8 T CA -0.831 61.219 62.100 -0.083 0.000 0.989 8 T CB 1.620 70.452 68.868 -0.059 0.000 1.058 8 T HN 0.533 nan 8.240 nan 0.000 0.529 9 Q N 0.283 120.034 119.800 -0.082 0.000 2.096 9 Q HA -0.170 4.169 4.340 -0.001 0.000 0.204 9 Q C 2.160 178.104 176.000 -0.093 0.000 0.982 9 Q CA 2.233 57.987 55.803 -0.082 0.000 0.850 9 Q CB -0.416 28.297 28.738 -0.041 0.000 0.901 9 Q HN 0.917 nan 8.270 nan 0.000 0.422 10 E N -0.624 119.532 120.200 -0.074 0.000 2.072 10 E HA -0.243 4.106 4.350 -0.001 0.000 0.191 10 E C 1.983 178.530 176.600 -0.089 0.000 0.985 10 E CA 1.105 57.466 56.400 -0.065 0.000 0.801 10 E CB -0.056 29.616 29.700 -0.046 0.000 0.750 10 E HN 0.512 nan 8.360 nan 0.000 0.452 11 Q N 0.195 119.927 119.800 -0.113 0.000 2.124 11 Q HA -0.176 4.164 4.340 -0.001 0.000 0.202 11 Q C 2.153 178.030 176.000 -0.205 0.000 0.977 11 Q CA 1.602 57.325 55.803 -0.133 0.000 0.850 11 Q CB 0.063 28.721 28.738 -0.133 0.000 0.901 11 Q HN 0.212 nan 8.270 nan 0.000 0.429 12 K N 0.768 120.970 120.400 -0.330 0.000 1.984 12 K HA -0.169 4.150 4.320 -0.001 0.000 0.209 12 K C 2.050 178.524 176.600 -0.210 0.000 1.046 12 K CA 1.156 57.102 56.287 -0.568 0.000 0.934 12 K CB -0.227 31.770 32.500 -0.839 0.000 0.717 12 K HN 0.026 nan 8.250 nan 0.000 0.438 13 K N 1.603 121.931 120.400 -0.121 0.000 2.163 13 K HA -0.313 4.006 4.320 -0.001 0.000 0.210 13 K C 2.100 178.687 176.600 -0.022 0.000 1.048 13 K CA 2.231 58.497 56.287 -0.036 0.000 0.928 13 K CB -0.056 32.423 32.500 -0.036 0.000 0.716 13 K HN 0.279 nan 8.250 nan 0.000 0.459 14 E N 0.217 120.392 120.200 -0.041 0.000 2.158 14 E HA -0.129 4.220 4.350 -0.001 0.000 0.191 14 E C 2.087 178.683 176.600 -0.008 0.000 0.982 14 E CA 0.569 56.956 56.400 -0.023 0.000 0.823 14 E CB -0.019 29.665 29.700 -0.027 0.000 0.766 14 E HN 0.388 nan 8.360 nan 0.000 0.468 15 L N 0.546 121.762 121.223 -0.011 0.000 2.109 15 L HA -0.088 4.251 4.340 -0.001 0.000 0.207 15 L C 2.669 179.582 176.870 0.073 0.000 1.086 15 L CA 0.856 55.715 54.840 0.032 0.000 0.760 15 L CB -0.308 41.776 42.059 0.041 0.000 0.910 15 L HN 0.106 nan 8.230 nan 0.000 0.437 16 S N -0.267 115.501 115.700 0.112 0.000 2.359 16 S HA -0.239 4.230 4.470 -0.001 0.000 0.222 16 S C 1.790 176.409 174.600 0.031 0.000 1.038 16 S CA 1.452 59.717 58.200 0.109 0.000 1.051 16 S CB -0.268 63.000 63.200 0.114 0.000 0.944 16 S HN 0.395 nan 8.310 nan 0.000 0.433 17 E N 0.587 120.796 120.200 0.015 0.000 2.045 17 E HA -0.219 4.130 4.350 -0.001 0.000 0.212 17 E C 2.080 178.663 176.600 -0.027 0.000 1.039 17 E CA 1.782 58.177 56.400 -0.008 0.000 0.860 17 E CB -0.482 29.213 29.700 -0.009 0.000 0.776 17 E HN 0.479 nan 8.360 nan 0.000 0.467 18 I N 0.875 121.428 120.570 -0.027 0.000 2.194 18 I HA -0.310 3.859 4.170 -0.001 0.000 0.246 18 I C 2.608 178.663 176.117 -0.104 0.000 1.093 18 I CA 1.031 62.297 61.300 -0.057 0.000 1.355 18 I CB -0.551 37.432 38.000 -0.028 0.000 1.046 18 I HN 0.124 nan 8.210 nan 0.000 0.413 19 A N 0.779 123.558 122.820 -0.068 0.000 1.835 19 A HA -0.267 4.052 4.320 -0.001 0.000 0.215 19 A C 2.297 179.822 177.584 -0.098 0.000 1.199 19 A CA 1.823 53.809 52.037 -0.084 0.000 0.615 19 A CB -0.852 18.131 19.000 -0.029 0.000 0.838 19 A HN 0.451 nan 8.150 nan 0.000 0.444 20 Q N 0.132 119.894 119.800 -0.063 0.000 2.050 20 Q HA -0.164 4.176 4.340 -0.001 0.000 0.202 20 Q C 2.358 178.309 176.000 -0.082 0.000 0.980 20 Q CA 2.083 57.848 55.803 -0.062 0.000 0.840 20 Q CB -0.409 28.306 28.738 -0.038 0.000 0.898 20 Q HN 0.846 nan 8.270 nan 0.000 0.424 21 S N 0.469 116.121 115.700 -0.081 0.000 2.461 21 S HA -0.188 4.281 4.470 -0.001 0.000 0.249 21 S C 1.728 176.253 174.600 -0.125 0.000 1.012 21 S CA 1.157 59.304 58.200 -0.088 0.000 0.982 21 S CB -0.545 62.608 63.200 -0.077 0.000 0.764 21 S HN 0.350 nan 8.310 nan 0.000 0.506 22 I N 1.008 121.474 120.570 -0.173 0.000 2.852 22 I HA 0.005 4.174 4.170 -0.001 0.000 0.264 22 I C 2.036 178.026 176.117 -0.212 0.000 1.179 22 I CA 0.797 61.959 61.300 -0.230 0.000 1.480 22 I CB 0.012 37.800 38.000 -0.355 0.000 1.111 22 I HN 0.369 nan 8.210 nan 0.000 0.441 23 V N -2.351 117.461 119.914 -0.170 0.000 3.621 23 V HA 0.397 4.516 4.120 -0.001 0.000 0.263 23 V C 2.357 178.393 176.094 -0.097 0.000 1.272 23 V CA 0.364 62.572 62.300 -0.154 0.000 1.080 23 V CB -0.262 31.483 31.823 -0.129 0.000 0.816 23 V HN 0.224 nan 8.190 nan 0.000 0.451 24 A N 2.479 125.250 122.820 -0.083 0.000 1.556 24 A HA -0.401 3.919 4.320 -0.001 0.000 0.339 24 A C 1.104 178.666 177.584 -0.037 0.000 4.060 24 A CA 3.207 55.211 52.037 -0.055 0.000 0.956 24 A CB -1.600 17.367 19.000 -0.055 0.000 0.730 24 A HN 0.849 nan 8.150 nan 0.000 0.531 25 N N -1.961 116.719 118.700 -0.033 0.000 2.752 25 N HA 0.485 5.225 4.740 -0.001 0.000 0.260 25 N C 0.332 175.842 175.510 0.001 0.000 1.562 25 N CA 0.729 53.771 53.050 -0.013 0.000 0.788 25 N CB 1.129 39.611 38.487 -0.010 0.000 1.192 25 N HN 1.268 nan 8.380 nan 0.000 0.503 26 G N 0.394 109.197 108.800 0.004 0.000 2.166 26 G HA2 -0.361 3.598 3.960 -0.001 0.000 0.260 26 G HA3 -0.361 3.598 3.960 -0.001 0.000 0.260 26 G C 0.138 175.061 174.900 0.038 0.000 0.986 26 G CA 0.268 45.391 45.100 0.039 0.000 0.683 26 G HN 0.394 nan 8.290 nan 0.000 0.527 27 K N 0.074 120.450 120.400 -0.040 0.000 2.138 27 K HA 0.554 4.873 4.320 -0.001 0.000 0.251 27 K C 0.834 177.221 176.600 -0.356 0.000 1.015 27 K CA 0.359 56.589 56.287 -0.094 0.000 0.917 27 K CB 1.036 33.476 32.500 -0.101 0.000 1.021 27 K HN 0.369 nan 8.250 nan 0.000 0.485 28 G N 0.468 108.868 108.800 -0.666 0.000 2.866 28 G HA2 0.558 4.517 3.960 -0.001 0.000 0.289 28 G HA3 0.558 4.517 3.960 -0.001 0.000 0.289 28 G C -1.136 173.259 174.900 -0.843 0.000 1.396 28 G CA -0.859 43.298 45.100 -1.572 0.000 0.848 28 G HN 0.442 nan 8.290 nan 0.000 0.515 29 I N 0.702 120.868 120.570 -0.673 0.000 2.336 29 I HA 0.290 4.459 4.170 -0.001 0.000 0.292 29 I C -0.665 175.532 176.117 0.134 0.000 0.991 29 I CA -0.636 60.577 61.300 -0.145 0.000 1.227 29 I CB 1.812 39.778 38.000 -0.057 0.000 1.366 29 I HN 0.251 nan 8.210 nan 0.000 0.466 30 L N 7.456 128.812 121.223 0.221 0.000 2.261 30 L HA 0.539 4.878 4.340 -0.001 0.000 0.289 30 L C 0.239 177.264 176.870 0.259 0.000 1.059 30 L CA 0.060 55.092 54.840 0.320 0.000 0.816 30 L CB 0.775 43.060 42.059 0.376 0.000 1.191 30 L HN 0.674 nan 8.230 nan 0.000 0.431 31 A N 5.163 128.139 122.820 0.260 0.000 2.391 31 A HA 0.714 5.033 4.320 -0.001 0.000 0.316 31 A C 0.335 178.037 177.584 0.196 0.000 1.381 31 A CA 0.113 52.275 52.037 0.209 0.000 0.998 31 A CB -0.025 19.092 19.000 0.196 0.000 1.147 31 A HN 1.080 nan 8.150 nan 0.000 0.545 32 A N 3.726 126.661 122.820 0.192 0.000 3.204 32 A HA 0.545 4.865 4.320 -0.001 0.000 0.327 32 A C -0.110 177.584 177.584 0.183 0.000 0.998 32 A CA -0.266 51.887 52.037 0.193 0.000 0.891 32 A CB 0.058 19.211 19.000 0.255 0.000 1.061 32 A HN 0.716 nan 8.150 nan 0.000 0.478 33 D N -0.376 120.106 120.400 0.136 0.000 2.673 33 D HA 0.131 4.770 4.640 -0.001 0.000 0.278 33 D C -0.525 175.791 176.300 0.025 0.000 1.393 33 D CA -0.221 53.861 54.000 0.137 0.000 0.805 33 D CB -0.252 40.623 40.800 0.124 0.000 1.110 33 D HN 0.341 nan 8.370 nan 0.000 0.476 34 E N 1.273 121.477 120.200 0.005 0.000 2.417 34 E HA 0.199 4.548 4.350 -0.001 0.000 0.261 34 E C 0.596 177.055 176.600 -0.235 0.000 1.000 34 E CA -0.060 56.288 56.400 -0.086 0.000 0.919 34 E CB 0.565 30.249 29.700 -0.026 0.000 0.955 34 E HN 0.276 nan 8.360 nan 0.000 0.455 35 S N 1.578 117.016 115.700 -0.437 0.000 2.580 35 S HA -0.010 4.459 4.470 -0.001 0.000 0.266 35 S C 1.452 175.854 174.600 -0.329 0.000 1.354 35 S CA -0.604 57.154 58.200 -0.737 0.000 1.008 35 S CB 0.732 63.544 63.200 -0.647 0.000 0.898 35 S HN 0.330 nan 8.310 nan 0.000 0.555 36 V N 2.152 121.929 119.914 -0.228 0.000 2.220 36 V HA -0.212 3.908 4.120 -0.001 0.000 0.250 36 V C 2.815 178.868 176.094 -0.069 0.000 1.056 36 V CA 2.411 64.674 62.300 -0.061 0.000 1.016 36 V CB -2.250 29.577 31.823 0.008 0.000 0.639 36 V HN 1.057 nan 8.190 nan 0.000 0.446 37 G N -0.378 108.372 108.800 -0.084 0.000 2.514 37 G HA2 -0.299 3.660 3.960 -0.001 0.000 0.217 37 G HA3 -0.299 3.660 3.960 -0.001 0.000 0.217 37 G C 1.655 176.514 174.900 -0.069 0.000 1.198 37 G CA 1.852 46.912 45.100 -0.067 0.000 0.780 37 G HN 0.483 nan 8.290 nan 0.000 0.565 38 T N 0.885 115.381 114.554 -0.095 0.000 2.665 38 T HA -0.240 4.109 4.350 -0.001 0.000 0.268 38 T C 2.310 176.976 174.700 -0.056 0.000 1.035 38 T CA 1.839 63.892 62.100 -0.078 0.000 1.151 38 T CB -0.244 68.564 68.868 -0.099 0.000 0.862 38 T HN 0.206 nan 8.240 nan 0.000 0.438 39 M N 1.559 121.124 119.600 -0.058 0.000 2.159 39 M HA 0.100 4.579 4.480 -0.001 0.000 0.263 39 M C 2.308 178.593 176.300 -0.024 0.000 1.063 39 M CA 1.502 56.785 55.300 -0.028 0.000 1.110 39 M CB -1.085 31.507 32.600 -0.013 0.000 1.374 39 M HN 0.239 nan 8.290 nan 0.000 0.411 40 G N -0.154 108.629 108.800 -0.027 0.000 2.442 40 G HA2 -0.312 3.647 3.960 -0.001 0.000 0.219 40 G HA3 -0.312 3.647 3.960 -0.001 0.000 0.219 40 G C 1.485 176.370 174.900 -0.025 0.000 1.141 40 G CA 1.167 46.254 45.100 -0.021 0.000 0.763 40 G HN 0.669 nan 8.290 nan 0.000 0.554 41 N N 0.194 118.876 118.700 -0.030 0.000 2.039 41 N HA -0.151 4.588 4.740 -0.001 0.000 0.193 41 N C 2.416 177.909 175.510 -0.029 0.000 1.044 41 N CA 0.811 53.844 53.050 -0.029 0.000 0.847 41 N CB -0.051 38.418 38.487 -0.030 0.000 1.030 41 N HN 0.069 nan 8.380 nan 0.000 0.422 42 R N 0.944 121.426 120.500 -0.030 0.000 2.105 42 R HA -0.101 4.238 4.340 -0.001 0.000 0.239 42 R C 2.338 178.610 176.300 -0.047 0.000 1.135 42 R CA 0.678 56.756 56.100 -0.035 0.000 0.967 42 R CB -1.238 29.041 30.300 -0.034 0.000 0.861 42 R HN 0.416 nan 8.270 nan 0.000 0.442 43 L N 1.041 122.240 121.223 -0.041 0.000 2.056 43 L HA -0.182 4.158 4.340 -0.001 0.000 0.207 43 L C 2.696 179.542 176.870 -0.039 0.000 1.078 43 L CA 1.374 56.192 54.840 -0.037 0.000 0.749 43 L CB -0.499 41.552 42.059 -0.013 0.000 0.901 43 L HN 0.202 nan 8.230 nan 0.000 0.433 44 Q N -0.162 119.618 119.800 -0.033 0.000 2.112 44 Q HA -0.243 4.097 4.340 -0.001 0.000 0.206 44 Q C 2.308 178.287 176.000 -0.036 0.000 0.987 44 Q CA 1.590 57.373 55.803 -0.033 0.000 0.858 44 Q CB -0.205 28.516 28.738 -0.028 0.000 0.905 44 Q HN 0.470 nan 8.270 nan 0.000 0.420 45 R N 0.515 120.994 120.500 -0.035 0.000 2.105 45 R HA -0.142 4.197 4.340 -0.001 0.000 0.239 45 R C 2.134 178.411 176.300 -0.039 0.000 1.135 45 R CA 1.570 57.650 56.100 -0.034 0.000 0.967 45 R CB -0.524 29.758 30.300 -0.030 0.000 0.861 45 R HN 0.457 nan 8.270 nan 0.000 0.442 46 I N -2.266 118.273 120.570 -0.051 0.000 3.928 46 I HA 0.236 4.405 4.170 -0.001 0.000 0.335 46 I C -0.424 175.643 176.117 -0.083 0.000 1.325 46 I CA -0.305 60.958 61.300 -0.061 0.000 1.107 46 I CB 0.200 38.161 38.000 -0.066 0.000 1.014 46 I HN -0.074 nan 8.210 nan 0.000 0.400 47 K N 1.179 121.535 120.400 -0.073 0.000 3.241 47 K HA -0.055 4.265 4.320 -0.001 0.000 0.270 47 K C -1.119 175.417 176.600 -0.107 0.000 1.118 47 K CA 0.177 56.415 56.287 -0.082 0.000 0.792 47 K CB -1.160 31.289 32.500 -0.086 0.000 1.283 47 K HN 0.325 nan 8.250 nan 0.000 0.480 48 V N 0.737 120.598 119.914 -0.087 0.000 2.668 48 V HA 0.176 4.295 4.120 -0.001 0.000 0.304 48 V C 0.152 176.224 176.094 -0.037 0.000 1.071 48 V CA -0.870 61.377 62.300 -0.087 0.000 0.894 48 V CB 1.899 33.663 31.823 -0.099 0.000 1.008 48 V HN 0.238 nan 8.190 nan 0.000 0.425 49 E N 2.532 122.714 120.200 -0.029 0.000 2.392 49 E HA 0.064 4.413 4.350 -0.001 0.000 0.264 49 E C 0.287 176.894 176.600 0.012 0.000 1.024 49 E CA -0.016 56.378 56.400 -0.010 0.000 0.903 49 E CB 0.641 30.334 29.700 -0.011 0.000 0.963 49 E HN 0.674 nan 8.360 nan 0.000 0.432 50 N N 2.592 121.298 118.700 0.009 0.000 2.549 50 N HA -0.022 4.717 4.740 -0.001 0.000 0.267 50 N C -0.945 174.580 175.510 0.025 0.000 1.182 50 N CA -0.012 53.050 53.050 0.020 0.000 1.019 50 N CB 0.398 38.889 38.487 0.007 0.000 1.380 50 N HN 0.203 nan 8.380 nan 0.000 0.505 51 T N 0.993 115.570 114.554 0.039 0.000 2.940 51 T HA 0.095 4.444 4.350 -0.001 0.000 0.288 51 T C 1.069 175.794 174.700 0.042 0.000 1.033 51 T CA -0.589 61.532 62.100 0.036 0.000 1.033 51 T CB 1.715 70.606 68.868 0.039 0.000 1.079 51 T HN 0.462 nan 8.240 nan 0.000 0.496 52 E N 0.916 121.134 120.200 0.029 0.000 2.051 52 E HA -0.172 4.177 4.350 -0.001 0.000 0.192 52 E C 1.538 178.151 176.600 0.021 0.000 0.991 52 E CA 1.440 57.852 56.400 0.019 0.000 0.799 52 E CB 0.066 29.769 29.700 0.005 0.000 0.748 52 E HN 0.647 nan 8.360 nan 0.000 0.449 53 E N 1.359 121.580 120.200 0.035 0.000 2.021 53 E HA -0.217 4.132 4.350 -0.001 0.000 0.200 53 E C 1.760 178.416 176.600 0.093 0.000 1.015 53 E CA 1.798 58.230 56.400 0.054 0.000 0.824 53 E CB -0.487 29.251 29.700 0.063 0.000 0.762 53 E HN 0.206 nan 8.360 nan 0.000 0.454 54 N N 0.492 119.274 118.700 0.137 0.000 2.096 54 N HA -0.224 4.515 4.740 -0.001 0.000 0.195 54 N C 1.894 177.520 175.510 0.194 0.000 1.017 54 N CA 1.616 54.817 53.050 0.252 0.000 0.870 54 N CB -0.344 38.292 38.487 0.248 0.000 1.024 54 N HN 0.238 nan 8.380 nan 0.000 0.434 55 R N 0.769 121.332 120.500 0.104 0.000 2.070 55 R HA -0.048 4.291 4.340 -0.001 0.000 0.232 55 R C 2.351 178.638 176.300 -0.021 0.000 1.138 55 R CA 0.890 57.024 56.100 0.056 0.000 0.936 55 R CB -0.405 29.914 30.300 0.032 0.000 0.839 55 R HN 0.264 nan 8.270 nan 0.000 0.429 56 R N 1.147 121.611 120.500 -0.060 0.000 2.105 56 R HA -0.196 4.143 4.340 -0.001 0.000 0.239 56 R C 2.257 178.556 176.300 -0.002 0.000 1.135 56 R CA 1.690 57.700 56.100 -0.150 0.000 0.967 56 R CB -0.095 30.128 30.300 -0.129 0.000 0.861 56 R HN 0.321 nan 8.270 nan 0.000 0.442 57 Q N -0.833 118.989 119.800 0.036 0.000 2.172 57 Q HA -0.169 4.170 4.340 -0.001 0.000 0.200 57 Q C 1.687 177.567 176.000 -0.200 0.000 0.964 57 Q CA 1.318 57.144 55.803 0.039 0.000 0.855 57 Q CB -0.015 28.843 28.738 0.201 0.000 0.918 57 Q HN 0.340 nan 8.270 nan 0.000 0.444 58 F N 0.530 120.163 119.950 -0.530 0.000 2.219 58 F HA 0.072 4.598 4.527 -0.001 0.000 0.294 58 F C 1.930 177.384 175.800 -0.576 0.000 1.086 58 F CA 0.948 58.398 58.000 -0.916 0.000 1.330 58 F CB 0.032 38.466 39.000 -0.944 0.000 1.047 58 F HN -0.127 nan 8.300 nan 0.000 0.495 59 R N 0.286 120.446 120.500 -0.566 0.000 2.148 59 R HA -0.154 4.186 4.340 -0.001 0.000 0.227 59 R C 2.202 178.030 176.300 -0.786 0.000 1.103 59 R CA 1.374 57.004 56.100 -0.783 0.000 0.983 59 R CB -0.451 29.500 30.300 -0.581 0.000 0.874 59 R HN 0.448 nan 8.270 nan 0.000 0.451 60 E N 1.117 121.146 120.200 -0.284 0.000 2.106 60 E HA -0.173 4.176 4.350 -0.001 0.000 0.192 60 E C 1.768 178.091 176.600 -0.461 0.000 0.984 60 E CA 0.977 57.127 56.400 -0.416 0.000 0.806 60 E CB 0.042 29.687 29.700 -0.092 0.000 0.750 60 E HN 0.311 nan 8.360 nan 0.000 0.458 61 I N 0.849 121.129 120.570 -0.482 0.000 2.286 61 I HA -0.282 3.887 4.170 -0.001 0.000 0.248 61 I C 2.290 178.176 176.117 -0.384 0.000 1.115 61 I CA 0.762 61.814 61.300 -0.413 0.000 1.392 61 I CB -0.236 37.451 38.000 -0.520 0.000 1.065 61 I HN 0.195 nan 8.210 nan 0.000 0.418 62 L N 0.062 120.924 121.223 -0.603 0.000 1.973 62 L HA -0.151 4.188 4.340 -0.001 0.000 0.208 62 L C 2.598 179.499 176.870 0.052 0.000 1.073 62 L CA 1.591 56.142 54.840 -0.481 0.000 0.746 62 L CB -0.807 40.740 42.059 -0.854 0.000 0.891 62 L HN 0.143 nan 8.230 nan 0.000 0.433 63 F N 0.226 120.040 119.950 -0.226 0.000 2.202 63 F HA -0.223 4.303 4.527 -0.001 0.000 0.301 63 F C 2.754 178.469 175.800 -0.142 0.000 1.082 63 F CA 0.795 58.712 58.000 -0.139 0.000 1.313 63 F CB -0.470 38.405 39.000 -0.209 0.000 1.024 63 F HN 0.269 nan 8.300 nan 0.000 0.495 64 S N 0.042 115.730 115.700 -0.020 0.000 2.607 64 S HA 0.017 4.487 4.470 -0.001 0.000 0.224 64 S C 0.541 175.143 174.600 0.004 0.000 0.969 64 S CA -0.271 57.896 58.200 -0.055 0.000 0.927 64 S CB -0.821 62.304 63.200 -0.125 0.000 0.772 64 S HN 0.065 nan 8.310 nan 0.000 0.533 65 V N 2.359 122.315 119.914 0.070 0.000 3.096 65 V HA 0.114 4.233 4.120 -0.001 0.000 0.306 65 V C 0.647 176.778 176.094 0.061 0.000 1.088 65 V CA -0.425 61.932 62.300 0.094 0.000 1.129 65 V CB 0.719 32.669 31.823 0.211 0.000 1.014 65 V HN 0.592 nan 8.190 nan 0.000 0.486 66 D N 2.821 123.246 120.400 0.041 0.000 2.567 66 D HA -0.131 4.508 4.640 -0.001 0.000 0.228 66 D C 1.277 177.588 176.300 0.017 0.000 1.185 66 D CA 1.055 55.067 54.000 0.021 0.000 0.874 66 D CB 0.992 41.800 40.800 0.014 0.000 1.219 66 D HN 0.820 nan 8.370 nan 0.000 0.494 67 S N 0.881 116.586 115.700 0.008 0.000 2.515 67 S HA -0.139 4.330 4.470 -0.001 0.000 0.231 67 S C 1.829 176.427 174.600 -0.003 0.000 0.987 67 S CA 0.930 59.132 58.200 0.003 0.000 0.936 67 S CB -0.280 62.919 63.200 -0.000 0.000 0.766 67 S HN 0.477 nan 8.310 nan 0.000 0.528 68 S N 1.432 117.128 115.700 -0.006 0.000 2.500 68 S HA 0.043 4.512 4.470 -0.001 0.000 0.239 68 S C 1.600 176.186 174.600 -0.023 0.000 0.989 68 S CA 0.606 58.798 58.200 -0.013 0.000 0.951 68 S CB -0.871 62.322 63.200 -0.012 0.000 0.759 68 S HN 0.658 nan 8.310 nan 0.000 0.523 69 I N 3.222 123.776 120.570 -0.028 0.000 2.493 69 I HA -0.228 3.942 4.170 -0.001 0.000 0.254 69 I C 1.896 177.995 176.117 -0.029 0.000 1.160 69 I CA 1.518 62.787 61.300 -0.052 0.000 1.445 69 I CB -0.398 37.568 38.000 -0.057 0.000 1.086 69 I HN 0.427 nan 8.210 nan 0.000 0.433 70 N N 0.719 119.409 118.700 -0.016 0.000 2.635 70 N HA -0.254 4.485 4.740 -0.001 0.000 0.191 70 N C 1.388 176.887 175.510 -0.018 0.000 1.155 70 N CA 1.131 54.171 53.050 -0.016 0.000 0.927 70 N CB -0.447 38.031 38.487 -0.016 0.000 0.976 70 N HN 0.581 nan 8.380 nan 0.000 0.448 71 Q N -0.419 119.372 119.800 -0.016 0.000 2.165 71 Q HA 0.214 4.554 4.340 -0.001 0.000 0.197 71 Q C 0.981 176.982 176.000 0.001 0.000 0.952 71 Q CA 0.925 56.722 55.803 -0.010 0.000 0.848 71 Q CB 0.295 29.027 28.738 -0.009 0.000 0.931 71 Q HN 0.334 nan 8.270 nan 0.000 0.470 72 S N -0.251 115.449 115.700 0.000 0.000 2.540 72 S HA 0.211 4.681 4.470 -0.001 0.000 0.218 72 S C 0.091 174.743 174.600 0.086 0.000 0.977 72 S CA 0.127 58.351 58.200 0.040 0.000 0.918 72 S CB 0.630 63.829 63.200 -0.001 0.000 0.806 72 S HN 0.132 nan 8.310 nan 0.000 0.496 73 I N 0.406 120.994 120.570 0.030 0.000 2.569 73 I HA 0.364 4.533 4.170 -0.001 0.000 0.290 73 I C 0.817 176.917 176.117 -0.028 0.000 1.088 73 I CA -0.193 61.128 61.300 0.035 0.000 1.047 73 I CB 1.477 39.521 38.000 0.073 0.000 1.237 73 I HN 0.107 nan 8.210 nan 0.000 0.421 74 G N 3.349 112.098 108.800 -0.085 0.000 3.192 74 G HA2 0.533 4.492 3.960 -0.001 0.000 0.239 74 G HA3 0.533 4.492 3.960 -0.001 0.000 0.239 74 G C 0.416 175.243 174.900 -0.120 0.000 1.084 74 G CA 0.131 45.163 45.100 -0.114 0.000 0.784 74 G HN 0.869 nan 8.290 nan 0.000 0.540 75 G N -1.058 107.699 108.800 -0.072 0.000 2.556 75 G HA2 0.456 4.416 3.960 -0.001 0.000 0.294 75 G HA3 0.456 4.416 3.960 -0.001 0.000 0.294 75 G C -2.099 172.879 174.900 0.130 0.000 1.516 75 G CA -0.399 44.701 45.100 -0.001 0.000 0.824 75 G HN 0.420 nan 8.290 nan 0.000 0.535 76 V N 1.711 121.741 119.914 0.194 0.000 2.588 76 V HA 0.531 4.651 4.120 -0.001 0.000 0.304 76 V C -0.054 176.124 176.094 0.140 0.000 1.042 76 V CA -0.673 61.708 62.300 0.134 0.000 0.877 76 V CB 1.637 33.411 31.823 -0.082 0.000 0.996 76 V HN 0.685 nan 8.190 nan 0.000 0.425 77 I N 5.660 126.303 120.570 0.122 0.000 2.353 77 I HA 0.519 4.688 4.170 -0.001 0.000 0.293 77 I C -0.420 175.721 176.117 0.040 0.000 0.992 77 I CA -0.301 60.973 61.300 -0.043 0.000 1.268 77 I CB 1.076 39.056 38.000 -0.034 0.000 1.387 77 I HN 0.338 nan 8.210 nan 0.000 0.478 78 L N 4.794 126.027 121.223 0.016 0.000 2.304 78 L HA 0.566 4.906 4.340 -0.001 0.000 0.268 78 L C -0.535 176.439 176.870 0.174 0.000 1.010 78 L CA -0.771 54.143 54.840 0.124 0.000 0.813 78 L CB 1.669 43.796 42.059 0.114 0.000 1.315 78 L HN 0.397 nan 8.230 nan 0.000 0.445 79 F N -0.548 119.438 119.950 0.061 0.000 2.403 79 F HA 0.273 4.799 4.527 -0.001 0.000 0.326 79 F C 1.569 177.475 175.800 0.177 0.000 1.081 79 F CA -0.324 57.724 58.000 0.080 0.000 1.041 79 F CB 0.761 39.800 39.000 0.065 0.000 1.234 79 F HN 0.513 nan 8.300 nan 0.000 0.503 80 H N 1.427 119.974 119.070 -0.871 0.000 2.437 80 H HA -0.227 4.328 4.556 -0.001 0.000 0.296 80 H C 1.913 177.090 175.328 -0.252 0.000 1.121 80 H CA 1.875 57.631 56.048 -0.486 0.000 1.255 80 H CB 0.272 29.674 29.762 -0.600 0.000 1.366 80 H HN 0.833 nan 8.280 nan 0.000 0.512 81 E N -0.226 119.774 120.200 -0.333 0.000 2.004 81 E HA -0.140 4.210 4.350 -0.001 0.000 0.192 81 E C 1.999 178.609 176.600 0.016 0.000 0.987 81 E CA 1.713 58.062 56.400 -0.085 0.000 0.822 81 E CB -0.066 29.664 29.700 0.049 0.000 0.779 81 E HN 0.460 nan 8.360 nan 0.000 0.458 82 T N 2.578 117.150 114.554 0.030 0.000 2.649 82 T HA -0.271 4.078 4.350 -0.001 0.000 0.268 82 T C 1.931 176.598 174.700 -0.055 0.000 1.036 82 T CA 1.745 63.820 62.100 -0.042 0.000 1.157 82 T CB -0.698 68.212 68.868 0.070 0.000 0.861 82 T HN 0.238 nan 8.240 nan 0.000 0.445 83 L N 0.168 121.369 121.223 -0.036 0.000 2.211 83 L HA -0.158 4.182 4.340 -0.001 0.000 0.216 83 L C 1.496 178.095 176.870 -0.451 0.000 1.092 83 L CA 1.648 56.358 54.840 -0.216 0.000 0.767 83 L CB -0.679 41.203 42.059 -0.295 0.000 0.894 83 L HN 0.401 nan 8.230 nan 0.000 0.437 84 Y N -1.416 118.875 120.300 -0.014 0.000 2.467 84 Y HA 0.297 4.846 4.550 -0.001 0.000 0.250 84 Y C 0.997 176.857 175.900 -0.066 0.000 1.155 84 Y CA -0.617 57.464 58.100 -0.032 0.000 1.249 84 Y CB -0.008 38.415 38.460 -0.061 0.000 1.146 84 Y HN 0.220 nan 8.280 nan 0.000 0.524 85 Q N 1.158 120.907 119.800 -0.084 0.000 2.354 85 Q HA 0.310 4.649 4.340 -0.001 0.000 0.244 85 Q C -0.464 175.508 176.000 -0.046 0.000 0.969 85 Q CA -0.103 55.566 55.803 -0.224 0.000 0.885 85 Q CB 1.245 29.589 28.738 -0.657 0.000 1.241 85 Q HN 0.186 nan 8.270 nan 0.000 0.461 86 K N 1.139 121.603 120.400 0.107 0.000 2.328 86 K HA 0.215 4.534 4.320 -0.001 0.000 0.246 86 K C -0.932 176.003 176.600 0.558 0.000 0.955 86 K CA -0.852 55.646 56.287 0.351 0.000 0.817 86 K CB 1.263 33.872 32.500 0.180 0.000 1.208 86 K HN 0.619 nan 8.250 nan 0.000 0.432 87 D N -0.379 120.262 120.400 0.401 0.000 2.451 87 D HA 0.052 4.691 4.640 -0.001 0.000 0.259 87 D C 0.429 176.797 176.300 0.113 0.000 1.201 87 D CA -0.441 53.667 54.000 0.180 0.000 1.028 87 D CB 0.571 41.269 40.800 -0.171 0.000 1.095 87 D HN 0.275 nan 8.370 nan 0.000 0.539 88 S N -0.992 114.743 115.700 0.059 0.000 2.461 88 S HA -0.196 4.274 4.470 -0.001 0.000 0.246 88 S C 1.054 175.678 174.600 0.040 0.000 1.007 88 S CA 1.213 59.444 58.200 0.050 0.000 0.976 88 S CB -0.301 62.919 63.200 0.033 0.000 0.763 88 S HN 0.452 nan 8.310 nan 0.000 0.508 89 Q N -0.360 119.459 119.800 0.031 0.000 2.188 89 Q HA 0.393 4.732 4.340 -0.001 0.000 0.212 89 Q C 1.074 177.098 176.000 0.040 0.000 0.846 89 Q CA 0.304 56.124 55.803 0.028 0.000 0.989 89 Q CB 0.303 29.048 28.738 0.012 0.000 1.114 89 Q HN 0.429 nan 8.270 nan 0.000 0.488 90 G N 0.945 109.781 108.800 0.061 0.000 2.203 90 G HA2 -0.362 3.597 3.960 -0.001 0.000 0.263 90 G HA3 -0.362 3.597 3.960 -0.001 0.000 0.263 90 G C 0.081 175.026 174.900 0.074 0.000 1.012 90 G CA 0.672 45.814 45.100 0.069 0.000 0.749 90 G HN 0.224 nan 8.290 nan 0.000 0.512 91 K N 0.245 120.690 120.400 0.075 0.000 2.211 91 K HA 0.641 4.960 4.320 -0.001 0.000 0.275 91 K C 0.718 177.396 176.600 0.130 0.000 1.024 91 K CA -0.873 55.454 56.287 0.067 0.000 0.887 91 K CB 0.464 32.975 32.500 0.019 0.000 1.084 91 K HN 0.160 nan 8.250 nan 0.000 0.463 92 L N 6.076 127.380 121.223 0.134 0.000 2.462 92 L HA 0.064 4.403 4.340 -0.001 0.000 0.272 92 L C 0.660 177.691 176.870 0.269 0.000 1.166 92 L CA -0.190 54.771 54.840 0.203 0.000 0.880 92 L CB 0.183 42.314 42.059 0.121 0.000 1.142 92 L HN 0.795 nan 8.230 nan 0.000 0.473 93 F N 2.129 122.135 119.950 0.093 0.000 2.154 93 F HA -0.227 4.299 4.527 -0.001 0.000 0.301 93 F C 2.480 178.354 175.800 0.123 0.000 1.087 93 F CA 1.277 59.402 58.000 0.208 0.000 1.274 93 F CB -0.567 38.635 39.000 0.337 0.000 1.009 93 F HN 0.557 nan 8.300 nan 0.000 0.485 94 R N 0.649 121.295 120.500 0.243 0.000 2.094 94 R HA -0.217 4.122 4.340 -0.001 0.000 0.239 94 R C 2.043 178.370 176.300 0.044 0.000 1.137 94 R CA 2.082 58.231 56.100 0.082 0.000 0.943 94 R CB -0.403 29.906 30.300 0.015 0.000 0.850 94 R HN 0.275 nan 8.270 nan 0.000 0.433 95 N N 0.715 119.447 118.700 0.054 0.000 2.188 95 N HA -0.131 4.608 4.740 -0.001 0.000 0.184 95 N C 1.984 177.501 175.510 0.012 0.000 1.018 95 N CA 1.248 54.315 53.050 0.028 0.000 0.858 95 N CB -0.283 38.224 38.487 0.032 0.000 0.989 95 N HN 0.330 nan 8.380 nan 0.000 0.426 96 I N 1.239 121.819 120.570 0.016 0.000 2.300 96 I HA -0.269 3.900 4.170 -0.001 0.000 0.252 96 I C 1.932 178.033 176.117 -0.027 0.000 1.119 96 I CA 1.093 62.385 61.300 -0.014 0.000 1.384 96 I CB -0.176 37.800 38.000 -0.040 0.000 1.062 96 I HN 0.095 nan 8.210 nan 0.000 0.426 97 L N 0.140 121.335 121.223 -0.047 0.000 2.145 97 L HA -0.120 4.219 4.340 -0.001 0.000 0.201 97 L C 2.594 179.438 176.870 -0.043 0.000 1.075 97 L CA 0.840 55.629 54.840 -0.086 0.000 0.773 97 L CB -0.663 41.294 42.059 -0.170 0.000 0.936 97 L HN 0.141 nan 8.230 nan 0.000 0.451 98 K N 0.413 120.798 120.400 -0.024 0.000 2.113 98 K HA -0.250 4.069 4.320 -0.001 0.000 0.208 98 K C 2.071 178.666 176.600 -0.009 0.000 1.047 98 K CA 1.449 57.730 56.287 -0.010 0.000 0.928 98 K CB 0.028 32.529 32.500 0.002 0.000 0.716 98 K HN 0.171 nan 8.250 nan 0.000 0.446 99 E N 1.466 121.661 120.200 -0.009 0.000 2.012 99 E HA -0.170 4.180 4.350 -0.001 0.000 0.197 99 E C 1.238 177.831 176.600 -0.010 0.000 1.007 99 E CA 1.478 57.874 56.400 -0.007 0.000 0.816 99 E CB -0.016 29.679 29.700 -0.007 0.000 0.762 99 E HN 0.309 nan 8.360 nan 0.000 0.451 100 K N -0.171 120.221 120.400 -0.014 0.000 2.665 100 K HA -0.004 4.315 4.320 -0.001 0.000 0.196 100 K C 0.941 177.530 176.600 -0.017 0.000 1.021 100 K CA 0.466 56.744 56.287 -0.014 0.000 1.066 100 K CB -0.384 32.108 32.500 -0.013 0.000 0.849 100 K HN 0.347 nan 8.250 nan 0.000 0.500 101 G N 1.888 110.678 108.800 -0.017 0.000 2.233 101 G HA2 -0.286 3.674 3.960 -0.001 0.000 0.270 101 G HA3 -0.286 3.674 3.960 -0.001 0.000 0.270 101 G C 0.126 175.010 174.900 -0.026 0.000 1.011 101 G CA 0.141 45.229 45.100 -0.019 0.000 0.762 101 G HN 0.372 nan 8.290 nan 0.000 0.511 102 I N 0.982 121.534 120.570 -0.029 0.000 2.325 102 I HA 0.263 4.432 4.170 -0.001 0.000 0.291 102 I C 1.051 177.155 176.117 -0.021 0.000 1.019 102 I CA -1.027 60.253 61.300 -0.034 0.000 1.302 102 I CB 1.365 39.338 38.000 -0.045 0.000 1.401 102 I HN -0.093 nan 8.210 nan 0.000 0.485 103 V N 7.141 127.048 119.914 -0.012 0.000 2.843 103 V HA 0.097 4.216 4.120 -0.001 0.000 0.305 103 V C 0.338 176.525 176.094 0.155 0.000 1.065 103 V CA -0.519 61.807 62.300 0.045 0.000 1.116 103 V CB 1.155 32.977 31.823 -0.003 0.000 0.968 103 V HN 0.389 nan 8.190 nan 0.000 0.487 104 V N 2.792 122.817 119.914 0.185 0.000 2.435 104 V HA 0.780 4.899 4.120 -0.001 0.000 0.290 104 V C 0.677 176.852 176.094 0.135 0.000 1.030 104 V CA 0.058 62.449 62.300 0.152 0.000 0.881 104 V CB 1.356 33.194 31.823 0.025 0.000 0.983 104 V HN 1.096 nan 8.190 nan 0.000 0.445 105 G N 3.062 111.736 108.800 -0.210 0.000 2.568 105 G HA2 0.763 4.722 3.960 -0.001 0.000 0.313 105 G HA3 0.763 4.722 3.960 -0.001 0.000 0.313 105 G C -1.664 172.868 174.900 -0.614 0.000 1.227 105 G CA -0.583 43.795 45.100 -1.203 0.000 0.979 105 G HN 0.544 nan 8.290 nan 0.000 0.486 106 I N -0.347 119.857 120.570 -0.611 0.000 2.534 106 I HA 0.363 4.532 4.170 -0.001 0.000 0.288 106 I C 0.054 175.974 176.117 -0.328 0.000 1.077 106 I CA -1.216 59.849 61.300 -0.391 0.000 1.051 106 I CB 2.044 39.754 38.000 -0.484 0.000 1.234 106 I HN 0.478 nan 8.210 nan 0.000 0.425 107 K N 8.175 128.486 120.400 -0.149 0.000 2.163 107 K HA 0.228 4.547 4.320 -0.001 0.000 0.267 107 K C -0.829 175.716 176.600 -0.092 0.000 1.098 107 K CA -0.036 56.220 56.287 -0.052 0.000 1.062 107 K CB -0.177 32.399 32.500 0.127 0.000 1.033 107 K HN 0.652 nan 8.250 nan 0.000 0.396 130 L N 1.539 122.811 121.223 0.083 0.000 2.046 130 L HA 0.147 4.486 4.340 -0.001 0.000 0.208 130 L C 2.658 179.573 176.870 0.075 0.000 1.077 130 L CA 2.732 57.631 54.840 0.099 0.000 0.747 130 L CB -0.316 41.794 42.059 0.085 0.000 0.896 130 L HN 0.201 nan 8.230 nan 0.000 0.432 131 S N -1.230 114.497 115.700 0.044 0.000 2.465 131 S HA -0.231 4.239 4.470 -0.001 0.000 0.241 131 S C 1.925 176.553 174.600 0.047 0.000 1.000 131 S CA 1.587 59.808 58.200 0.034 0.000 0.964 131 S CB -0.286 62.924 63.200 0.016 0.000 0.763 131 S HN 0.634 nan 8.310 nan 0.000 0.512 132 E N 0.775 121.008 120.200 0.055 0.000 2.166 132 E HA 0.174 4.523 4.350 -0.001 0.000 0.192 132 E C 2.216 178.863 176.600 0.077 0.000 0.967 132 E CA 0.564 56.995 56.400 0.052 0.000 0.840 132 E CB -0.086 29.636 29.700 0.037 0.000 0.795 132 E HN 0.504 nan 8.360 nan 0.000 0.470 133 R N -0.258 120.312 120.500 0.116 0.000 2.083 133 R HA -0.126 4.213 4.340 -0.001 0.000 0.237 133 R C 2.445 178.955 176.300 0.351 0.000 1.137 133 R CA 1.472 57.696 56.100 0.207 0.000 0.951 133 R CB -0.861 29.612 30.300 0.287 0.000 0.851 133 R HN 0.259 nan 8.270 nan 0.000 0.434 134 C N 0.518 119.960 119.300 0.237 0.000 2.440 134 C HA -0.160 4.299 4.460 -0.001 0.000 0.282 134 C C 2.991 178.080 174.990 0.165 0.000 1.223 134 C CA 1.031 60.163 59.018 0.190 0.000 1.744 134 C CB -1.219 26.578 27.740 0.095 0.000 2.061 134 C HN 0.653 nan 8.230 nan 0.000 0.456 135 A N -0.092 122.787 122.820 0.099 0.000 1.985 135 A HA -0.359 3.960 4.320 -0.001 0.000 0.223 135 A C 1.985 179.609 177.584 0.067 0.000 1.189 135 A CA 2.838 54.916 52.037 0.067 0.000 0.658 135 A CB -0.783 18.242 19.000 0.043 0.000 0.820 135 A HN 0.751 nan 8.150 nan 0.000 0.464 136 Q N -1.437 118.404 119.800 0.069 0.000 1.969 136 Q HA -0.131 4.208 4.340 -0.001 0.000 0.198 136 Q C 1.818 177.832 176.000 0.024 0.000 0.978 136 Q CA 2.088 57.898 55.803 0.011 0.000 0.830 136 Q CB -0.692 28.007 28.738 -0.067 0.000 0.896 136 Q HN 0.649 nan 8.270 nan 0.000 0.431 137 Y N 0.756 121.067 120.300 0.017 0.000 2.181 137 Y HA -0.288 4.261 4.550 -0.001 0.000 0.284 137 Y C 2.246 178.148 175.900 0.003 0.000 1.179 137 Y CA 1.804 59.907 58.100 0.005 0.000 1.179 137 Y CB -0.360 38.088 38.460 -0.021 0.000 0.973 137 Y HN 0.157 nan 8.280 nan 0.000 0.519 138 K N 0.980 121.481 120.400 0.169 0.000 1.987 138 K HA -0.206 4.113 4.320 -0.001 0.000 0.216 138 K C 1.886 178.528 176.600 0.069 0.000 1.051 138 K CA 1.895 58.241 56.287 0.099 0.000 0.942 138 K CB -0.383 32.161 32.500 0.073 0.000 0.722 138 K HN 0.126 nan 8.250 nan 0.000 0.444 139 K N 0.030 120.462 120.400 0.053 0.000 2.160 139 K HA -0.162 4.157 4.320 -0.001 0.000 0.206 139 K C 0.808 177.428 176.600 0.034 0.000 1.047 139 K CA 1.780 58.088 56.287 0.035 0.000 0.930 139 K CB -0.206 32.308 32.500 0.024 0.000 0.720 139 K HN 0.262 nan 8.250 nan 0.000 0.450 140 D N -0.856 119.567 120.400 0.037 0.000 2.323 140 D HA 0.067 4.706 4.640 -0.001 0.000 0.239 140 D C 0.540 176.851 176.300 0.018 0.000 1.129 140 D CA 0.616 54.630 54.000 0.023 0.000 0.865 140 D CB 0.444 41.245 40.800 0.001 0.000 0.913 140 D HN 0.381 nan 8.370 nan 0.000 0.517 141 G N -0.347 108.474 108.800 0.036 0.000 2.137 141 G HA2 -0.251 3.709 3.960 -0.001 0.000 0.237 141 G HA3 -0.251 3.709 3.960 -0.001 0.000 0.237 141 G C 0.220 175.148 174.900 0.046 0.000 1.002 141 G CA 0.106 45.226 45.100 0.033 0.000 0.702 141 G HN 0.280 nan 8.290 nan 0.000 0.515 142 V N 0.229 120.185 119.914 0.069 0.000 2.539 142 V HA 0.533 4.652 4.120 -0.001 0.000 0.292 142 V C 0.622 176.772 176.094 0.092 0.000 1.045 142 V CA -0.150 62.190 62.300 0.068 0.000 0.945 142 V CB 1.796 33.657 31.823 0.064 0.000 0.993 142 V HN 0.203 nan 8.190 nan 0.000 0.464 143 D N 1.815 122.306 120.400 0.152 0.000 2.479 143 D HA 0.215 4.854 4.640 -0.001 0.000 0.216 143 D C -0.093 176.379 176.300 0.287 0.000 1.110 143 D CA 0.685 54.797 54.000 0.186 0.000 0.841 143 D CB 1.172 42.070 40.800 0.163 0.000 1.040 143 D HN 0.551 nan 8.370 nan 0.000 0.505 144 F N -0.798 119.150 119.950 -0.004 0.000 2.662 144 F HA 0.707 5.233 4.527 -0.001 0.000 0.312 144 F C -0.690 175.109 175.800 -0.001 0.000 1.113 144 F CA -1.166 56.834 58.000 -0.000 0.000 0.951 144 F CB 1.591 40.590 39.000 -0.001 0.000 1.344 144 F HN -0.212 nan 8.300 nan 0.000 0.462 145 G N 1.560 110.376 108.800 0.027 0.000 2.571 145 G HA2 0.528 4.487 3.960 -0.001 0.000 0.304 145 G HA3 0.528 4.487 3.960 -0.001 0.000 0.304 145 G C -2.328 172.645 174.900 0.122 0.000 1.314 145 G CA -1.095 43.964 45.100 -0.069 0.000 0.975 145 G HN 0.930 nan 8.290 nan 0.000 0.485 146 K N -0.247 120.175 120.400 0.037 0.000 2.210 146 K HA 0.665 4.984 4.320 -0.001 0.000 0.236 146 K C -1.475 175.197 176.600 0.122 0.000 1.016 146 K CA -1.010 55.352 56.287 0.125 0.000 0.913 146 K CB 2.052 34.574 32.500 0.037 0.000 1.141 146 K HN 0.548 nan 8.250 nan 0.000 0.462 147 W N 2.227 123.426 121.300 -0.169 0.000 3.955 147 W HA 0.156 4.816 4.660 -0.000 0.000 0.268 147 W C -2.054 174.338 176.519 -0.212 0.000 1.249 147 W CA -0.414 56.704 57.345 -0.377 0.000 1.211 147 W CB 0.468 29.236 29.460 -1.154 0.000 1.236 147 W HN 0.701 nan 8.180 nan 0.000 0.568 148 R N 5.236 125.531 120.500 -0.343 0.000 2.599 148 R HA 0.593 4.933 4.340 -0.001 0.000 0.295 148 R C -2.060 174.077 176.300 -0.272 0.000 0.963 148 R CA -1.630 54.392 56.100 -0.130 0.000 0.883 148 R CB 2.279 32.493 30.300 -0.143 0.000 1.171 148 R HN 0.143 nan 8.270 nan 0.000 0.450 159 S N -0.240 115.472 115.700 0.020 0.000 2.509 159 S HA 0.441 4.910 4.470 -0.001 0.000 0.297 159 S C 1.256 175.865 174.600 0.015 0.000 1.118 159 S CA -0.322 57.890 58.200 0.020 0.000 1.074 159 S CB 1.251 64.463 63.200 0.020 0.000 1.038 159 S HN 0.206 nan 8.310 nan 0.000 0.498 160 S N 3.227 118.938 115.700 0.017 0.000 2.465 160 S HA -0.080 4.390 4.470 -0.001 0.000 0.241 160 S C 1.248 175.856 174.600 0.014 0.000 1.000 160 S CA 0.884 59.093 58.200 0.015 0.000 0.964 160 S CB -0.270 62.942 63.200 0.020 0.000 0.763 160 S HN 0.663 nan 8.310 nan 0.000 0.512 161 L N 0.001 121.233 121.223 0.016 0.000 2.672 161 L HA 0.493 4.832 4.340 -0.001 0.000 0.236 161 L C 1.921 178.802 176.870 0.019 0.000 1.092 161 L CA 0.526 55.376 54.840 0.018 0.000 0.887 161 L CB -0.490 41.580 42.059 0.019 0.000 1.168 161 L HN 0.134 nan 8.230 nan 0.000 0.502 162 A N 0.367 123.197 122.820 0.017 0.000 1.841 162 A HA -0.147 4.172 4.320 -0.001 0.000 0.214 162 A C 2.135 179.729 177.584 0.016 0.000 1.195 162 A CA 2.105 54.153 52.037 0.018 0.000 0.611 162 A CB -0.751 18.259 19.000 0.017 0.000 0.835 162 A HN 0.375 nan 8.150 nan 0.000 0.443 163 I N -0.401 120.174 120.570 0.009 0.000 2.163 163 I HA -0.345 3.824 4.170 -0.001 0.000 0.243 163 I C 2.785 178.907 176.117 0.007 0.000 1.085 163 I CA 2.009 63.310 61.300 0.001 0.000 1.347 163 I CB -0.477 37.516 38.000 -0.012 0.000 1.044 163 I HN 0.553 nan 8.210 nan 0.000 0.408 164 Q N 1.500 121.307 119.800 0.012 0.000 1.935 164 Q HA -0.280 4.059 4.340 -0.001 0.000 0.212 164 Q C 2.043 178.059 176.000 0.028 0.000 1.008 164 Q CA 2.132 57.946 55.803 0.018 0.000 0.868 164 Q CB -0.358 28.391 28.738 0.019 0.000 0.946 164 Q HN 0.325 nan 8.270 nan 0.000 0.418 165 E N 0.292 120.510 120.200 0.031 0.000 2.068 165 E HA -0.289 4.060 4.350 -0.001 0.000 0.207 165 E C 1.855 178.481 176.600 0.043 0.000 1.032 165 E CA 1.713 58.136 56.400 0.039 0.000 0.839 165 E CB -0.936 28.786 29.700 0.037 0.000 0.758 165 E HN 0.651 nan 8.360 nan 0.000 0.457 166 N N 0.892 119.616 118.700 0.041 0.000 2.036 166 N HA -0.259 4.481 4.740 -0.001 0.000 0.199 166 N C 1.787 177.321 175.510 0.040 0.000 1.036 166 N CA 2.781 55.861 53.050 0.050 0.000 0.870 166 N CB -0.395 38.115 38.487 0.039 0.000 1.055 166 N HN 0.155 nan 8.380 nan 0.000 0.436 167 A N 0.658 123.489 122.820 0.018 0.000 1.870 167 A HA -0.298 4.021 4.320 -0.001 0.000 0.219 167 A C 2.079 179.668 177.584 0.008 0.000 1.224 167 A CA 2.233 54.269 52.037 -0.002 0.000 0.650 167 A CB -1.281 17.717 19.000 -0.005 0.000 0.836 167 A HN 0.624 nan 8.150 nan 0.000 0.454 168 N N 0.409 119.134 118.700 0.042 0.000 2.132 168 N HA -0.204 4.535 4.740 -0.001 0.000 0.191 168 N C 1.861 177.341 175.510 -0.050 0.000 1.015 168 N CA 1.686 54.776 53.050 0.065 0.000 0.864 168 N CB -0.674 37.883 38.487 0.117 0.000 1.006 168 N HN 0.568 nan 8.380 nan 0.000 0.430 169 A N 1.848 124.659 122.820 -0.014 0.000 1.845 169 A HA -0.099 4.221 4.320 -0.001 0.000 0.215 169 A C 2.448 179.972 177.584 -0.100 0.000 1.195 169 A CA 1.053 53.071 52.037 -0.030 0.000 0.616 169 A CB -0.895 18.156 19.000 0.086 0.000 0.832 169 A HN 0.186 nan 8.150 nan 0.000 0.443 170 L N -0.705 120.504 121.223 -0.023 0.000 1.944 170 L HA -0.282 4.057 4.340 -0.001 0.000 0.218 170 L C 3.108 179.860 176.870 -0.195 0.000 1.075 170 L CA 1.513 56.354 54.840 0.001 0.000 0.767 170 L CB -0.967 41.093 42.059 0.003 0.000 0.890 170 L HN 0.446 nan 8.230 nan 0.000 0.434 171 A N -0.168 122.537 122.820 -0.191 0.000 1.985 171 A HA -0.301 4.018 4.320 -0.001 0.000 0.223 171 A C 2.385 179.671 177.584 -0.497 0.000 1.189 171 A CA 2.399 54.279 52.037 -0.261 0.000 0.658 171 A CB -0.679 18.294 19.000 -0.044 0.000 0.820 171 A HN 0.435 nan 8.150 nan 0.000 0.464 172 R N -2.412 117.761 120.500 -0.545 0.000 2.066 172 R HA -0.043 4.296 4.340 -0.001 0.000 0.224 172 R C 2.297 178.389 176.300 -0.345 0.000 1.122 172 R CA 1.337 57.138 56.100 -0.498 0.000 0.974 172 R CB -0.576 29.498 30.300 -0.378 0.000 0.871 172 R HN 0.785 nan 8.270 nan 0.000 0.435 173 Y N 1.495 121.508 120.300 -0.479 0.000 2.207 173 Y HA -0.154 4.396 4.550 -0.001 0.000 0.287 173 Y C 1.958 177.634 175.900 -0.374 0.000 1.156 173 Y CA 0.745 58.498 58.100 -0.579 0.000 1.182 173 Y CB -0.705 37.093 38.460 -1.103 0.000 0.979 173 Y HN 0.012 nan 8.280 nan 0.000 0.521 174 A N 0.454 122.695 122.820 -0.964 0.000 1.827 174 A HA -0.263 4.057 4.320 -0.001 0.000 0.215 174 A C 2.550 179.888 177.584 -0.410 0.000 1.212 174 A CA 2.681 54.223 52.037 -0.825 0.000 0.624 174 A CB -1.804 16.870 19.000 -0.544 0.000 0.853 174 A HN 0.578 nan 8.150 nan 0.000 0.450 175 S N -0.438 115.098 115.700 -0.274 0.000 2.434 175 S HA -0.265 4.204 4.470 -0.001 0.000 0.250 175 S C 1.819 176.345 174.600 -0.123 0.000 1.102 175 S CA 2.036 60.148 58.200 -0.146 0.000 1.104 175 S CB -0.819 62.321 63.200 -0.099 0.000 0.957 175 S HN 0.422 nan 8.310 nan 0.000 0.456 176 I N 0.746 121.228 120.570 -0.147 0.000 2.113 176 I HA -0.259 3.910 4.170 -0.001 0.000 0.238 176 I C 2.615 178.693 176.117 -0.065 0.000 1.070 176 I CA 1.444 62.691 61.300 -0.087 0.000 1.332 176 I CB -0.951 37.004 38.000 -0.075 0.000 1.044 176 I HN 0.442 nan 8.210 nan 0.000 0.402 177 C N 0.656 119.905 119.300 -0.086 0.000 2.363 177 C HA -0.246 4.213 4.460 -0.001 0.000 0.274 177 C C 2.815 177.784 174.990 -0.035 0.000 1.183 177 C CA 1.061 60.055 59.018 -0.040 0.000 1.771 177 C CB -1.513 26.192 27.740 -0.058 0.000 2.059 177 C HN 0.549 nan 8.230 nan 0.000 0.455 178 Q N -0.095 119.668 119.800 -0.062 0.000 2.226 178 Q HA -0.197 4.142 4.340 -0.001 0.000 0.204 178 Q C 2.260 178.233 176.000 -0.045 0.000 0.975 178 Q CA 1.028 56.803 55.803 -0.046 0.000 0.866 178 Q CB -0.293 28.416 28.738 -0.047 0.000 0.915 178 Q HN 0.699 nan 8.270 nan 0.000 0.440 179 Q N 0.211 119.986 119.800 -0.041 0.000 2.297 179 Q HA -0.010 4.330 4.340 -0.001 0.000 0.204 179 Q C 0.646 176.636 176.000 -0.016 0.000 0.962 179 Q CA 0.738 56.523 55.803 -0.030 0.000 0.879 179 Q CB 0.202 28.925 28.738 -0.025 0.000 0.947 179 Q HN 0.378 nan 8.270 nan 0.000 0.462 180 N N -0.395 118.302 118.700 -0.006 0.000 2.389 180 N HA 0.124 4.863 4.740 -0.001 0.000 0.260 180 N C 0.317 175.837 175.510 0.017 0.000 1.191 180 N CA 0.515 53.573 53.050 0.012 0.000 0.885 180 N CB 1.131 39.637 38.487 0.031 0.000 1.162 180 N HN 0.241 nan 8.380 nan 0.000 0.512 181 G N 0.922 109.723 108.800 0.002 0.000 2.233 181 G HA2 -0.288 3.671 3.960 -0.001 0.000 0.270 181 G HA3 -0.288 3.671 3.960 -0.001 0.000 0.270 181 G C 0.014 174.932 174.900 0.030 0.000 1.011 181 G CA 0.380 45.484 45.100 0.006 0.000 0.762 181 G HN 0.338 nan 8.290 nan 0.000 0.511 182 L N -0.266 120.978 121.223 0.035 0.000 2.334 182 L HA 0.573 4.912 4.340 -0.001 0.000 0.275 182 L C 0.493 177.405 176.870 0.071 0.000 1.036 182 L CA -1.151 53.730 54.840 0.067 0.000 0.807 182 L CB 2.046 44.140 42.059 0.059 0.000 1.231 182 L HN -0.094 nan 8.230 nan 0.000 0.438 183 V N 4.767 124.763 119.914 0.136 0.000 2.320 183 V HA 0.202 4.322 4.120 -0.001 0.000 0.265 183 V C -1.911 174.279 176.094 0.159 0.000 1.048 183 V CA -1.535 60.834 62.300 0.116 0.000 0.865 183 V CB 1.042 32.914 31.823 0.082 0.000 1.043 183 V HN 0.563 nan 8.190 nan 0.000 0.474 184 P HA 0.127 nan 4.420 nan 0.000 0.265 184 P C -0.215 177.135 177.300 0.083 0.000 1.222 184 P CA 0.191 63.295 63.100 0.007 0.000 0.767 184 P CB 0.696 32.216 31.700 -0.300 0.000 0.801 185 I N 4.886 125.593 120.570 0.229 0.000 2.278 185 I HA 0.048 4.217 4.170 -0.001 0.000 0.296 185 I C 0.614 176.846 176.117 0.192 0.000 1.121 185 I CA -0.675 60.743 61.300 0.197 0.000 1.267 185 I CB 0.767 38.923 38.000 0.260 0.000 1.447 185 I HN 0.059 nan 8.210 nan 0.000 0.509 186 V N 7.035 126.999 119.914 0.084 0.000 2.485 186 V HA 0.001 4.120 4.120 -0.001 0.000 0.287 186 V C 0.505 176.635 176.094 0.060 0.000 1.022 186 V CA 0.267 62.601 62.300 0.058 0.000 1.067 186 V CB 0.672 32.450 31.823 -0.076 0.000 0.967 186 V HN 0.699 nan 8.190 nan 0.000 0.479 187 E N 7.433 127.704 120.200 0.118 0.000 2.255 187 E HA 0.469 4.818 4.350 -0.001 0.000 0.256 187 E C -2.819 173.817 176.600 0.060 0.000 0.887 187 E CA -1.887 54.559 56.400 0.075 0.000 0.782 187 E CB 2.295 32.056 29.700 0.102 0.000 1.214 187 E HN 0.451 nan 8.360 nan 0.000 0.417 188 P HA 0.168 nan 4.420 nan 0.000 0.284 188 P C -0.362 176.945 177.300 0.012 0.000 1.258 188 P CA -0.457 62.642 63.100 -0.001 0.000 0.824 188 P CB 1.078 32.753 31.700 -0.042 0.000 1.038 189 E N 0.008 120.216 120.200 0.012 0.000 3.473 189 E HA 0.116 4.465 4.350 -0.001 0.000 0.309 189 E C 0.165 176.767 176.600 0.004 0.000 1.502 189 E CA -0.399 56.006 56.400 0.009 0.000 1.525 189 E CB 0.112 29.817 29.700 0.008 0.000 1.183 189 E HN 0.106 nan 8.360 nan 0.000 0.757 197 D N 1.191 121.747 120.400 0.260 0.000 2.313 197 D HA 0.055 4.694 4.640 -0.001 0.000 0.247 197 D C 1.170 177.617 176.300 0.245 0.000 1.094 197 D CA -0.759 53.423 54.000 0.303 0.000 0.925 197 D CB 1.708 42.673 40.800 0.276 0.000 1.188 197 D HN 0.367 nan 8.370 nan 0.000 0.430 198 L N 0.860 122.167 121.223 0.140 0.000 2.034 198 L HA -0.302 4.037 4.340 -0.001 0.000 0.217 198 L C 2.237 179.081 176.870 -0.043 0.000 1.077 198 L CA 2.135 56.837 54.840 -0.231 0.000 0.769 198 L CB -0.753 40.753 42.059 -0.922 0.000 0.890 198 L HN 0.596 nan 8.230 nan 0.000 0.435 199 E N -2.227 117.994 120.200 0.035 0.000 2.153 199 E HA -0.306 4.043 4.350 -0.001 0.000 0.194 199 E C 2.074 178.774 176.600 0.166 0.000 0.988 199 E CA 1.289 57.737 56.400 0.081 0.000 0.811 199 E CB -0.880 28.864 29.700 0.074 0.000 0.746 199 E HN 0.667 nan 8.360 nan 0.000 0.466 200 H N 1.304 120.443 119.070 0.114 0.000 2.289 200 H HA -0.165 4.391 4.556 -0.001 0.000 0.296 200 H C 2.362 177.785 175.328 0.160 0.000 1.091 200 H CA 1.948 58.099 56.048 0.171 0.000 1.274 200 H CB -0.470 29.419 29.762 0.211 0.000 1.364 200 H HN 0.375 nan 8.280 nan 0.000 0.490 201 C N 1.029 120.495 119.300 0.276 0.000 2.453 201 C HA -0.100 4.359 4.460 -0.001 0.000 0.277 201 C C 2.909 177.961 174.990 0.104 0.000 1.262 201 C CA 1.621 60.722 59.018 0.139 0.000 1.718 201 C CB -1.105 26.658 27.740 0.038 0.000 2.031 201 C HN 0.702 nan 8.230 nan 0.000 0.480 202 Q N -1.218 118.641 119.800 0.098 0.000 2.112 202 Q HA -0.295 4.044 4.340 -0.001 0.000 0.206 202 Q C 2.118 178.201 176.000 0.137 0.000 0.987 202 Q CA 2.478 58.338 55.803 0.094 0.000 0.858 202 Q CB -0.589 28.197 28.738 0.080 0.000 0.905 202 Q HN 0.874 nan 8.270 nan 0.000 0.420 203 Y N 0.525 120.851 120.300 0.042 0.000 2.163 203 Y HA -0.183 4.366 4.550 -0.001 0.000 0.288 203 Y C 1.939 177.863 175.900 0.039 0.000 1.136 203 Y CA 1.470 59.588 58.100 0.030 0.000 1.147 203 Y CB -0.604 37.858 38.460 0.003 0.000 0.987 203 Y HN -0.012 nan 8.280 nan 0.000 0.509 204 V N 0.013 119.815 119.914 -0.187 0.000 2.233 204 V HA -0.375 3.744 4.120 -0.001 0.000 0.247 204 V C 2.331 178.325 176.094 -0.167 0.000 1.050 204 V CA 2.664 64.808 62.300 -0.261 0.000 1.010 204 V CB -1.585 30.211 31.823 -0.045 0.000 0.637 204 V HN 0.466 nan 8.190 nan 0.000 0.444 205 T N -0.181 114.341 114.554 -0.053 0.000 2.620 205 T HA -0.310 4.039 4.350 -0.001 0.000 0.267 205 T C 1.792 176.478 174.700 -0.023 0.000 1.044 205 T CA 2.183 64.272 62.100 -0.018 0.000 1.161 205 T CB -0.431 68.453 68.868 0.027 0.000 0.862 205 T HN 0.626 nan 8.240 nan 0.000 0.438 206 E N 0.583 120.777 120.200 -0.011 0.000 2.070 206 E HA -0.203 4.146 4.350 -0.001 0.000 0.197 206 E C 2.338 178.924 176.600 -0.023 0.000 1.004 206 E CA 1.301 57.710 56.400 0.015 0.000 0.805 206 E CB -0.156 29.587 29.700 0.072 0.000 0.744 206 E HN 0.454 nan 8.360 nan 0.000 0.451 207 K N 0.803 121.133 120.400 -0.117 0.000 2.002 207 K HA -0.156 4.163 4.320 -0.001 0.000 0.209 207 K C 2.163 178.718 176.600 -0.074 0.000 1.048 207 K CA 1.387 57.604 56.287 -0.117 0.000 0.930 207 K CB -0.067 32.280 32.500 -0.255 0.000 0.714 207 K HN -0.050 nan 8.250 nan 0.000 0.438 208 V N 2.020 121.881 119.914 -0.089 0.000 2.231 208 V HA -0.326 3.793 4.120 -0.001 0.000 0.250 208 V C 2.463 178.526 176.094 -0.051 0.000 1.058 208 V CA 2.024 64.287 62.300 -0.061 0.000 1.022 208 V CB -0.563 31.227 31.823 -0.055 0.000 0.640 208 V HN 0.347 nan 8.190 nan 0.000 0.445 209 L N 0.020 121.222 121.223 -0.036 0.000 1.971 209 L HA -0.222 4.117 4.340 -0.001 0.000 0.215 209 L C 2.643 179.534 176.870 0.036 0.000 1.072 209 L CA 1.991 56.824 54.840 -0.012 0.000 0.758 209 L CB -0.728 41.355 42.059 0.040 0.000 0.889 209 L HN 0.388 nan 8.230 nan 0.000 0.433 210 A N -0.822 122.032 122.820 0.057 0.000 2.125 210 A HA -0.068 4.252 4.320 -0.001 0.000 0.219 210 A C 2.264 179.878 177.584 0.049 0.000 1.156 210 A CA 1.482 53.568 52.037 0.081 0.000 0.671 210 A CB -0.556 18.480 19.000 0.059 0.000 0.794 210 A HN 0.485 nan 8.150 nan 0.000 0.459 211 A N -1.004 121.820 122.820 0.007 0.000 2.081 211 A HA 0.276 4.595 4.320 -0.001 0.000 0.214 211 A C 2.022 179.588 177.584 -0.029 0.000 1.158 211 A CA 1.147 53.180 52.037 -0.006 0.000 0.724 211 A CB -0.264 18.726 19.000 -0.018 0.000 0.826 211 A HN 0.273 nan 8.150 nan 0.000 0.463 212 V N -1.599 118.262 119.914 -0.087 0.000 2.300 212 V HA -0.163 3.957 4.120 -0.001 0.000 0.241 212 V C 2.161 178.126 176.094 -0.214 0.000 1.034 212 V CA 1.414 63.599 62.300 -0.192 0.000 1.021 212 V CB -1.069 30.538 31.823 -0.359 0.000 0.662 212 V HN 0.603 nan 8.190 nan 0.000 0.458 213 Y N 0.474 120.766 120.300 -0.012 0.000 2.483 213 Y HA -0.115 4.434 4.550 -0.002 0.000 0.291 213 Y C 2.434 178.335 175.900 0.003 0.000 1.143 213 Y CA 1.033 59.126 58.100 -0.013 0.000 1.289 213 Y CB -0.274 38.172 38.460 -0.023 0.000 0.983 213 Y HN 0.105 nan 8.280 nan 0.000 0.556 214 K N 0.627 121.087 120.400 0.100 0.000 2.021 214 K HA -0.031 4.288 4.320 -0.001 0.000 0.205 214 K C 2.271 178.901 176.600 0.050 0.000 1.047 214 K CA 1.207 57.535 56.287 0.069 0.000 0.943 214 K CB -0.589 31.937 32.500 0.044 0.000 0.725 214 K HN 0.206 nan 8.250 nan 0.000 0.439 215 A N 1.719 124.563 122.820 0.040 0.000 1.892 215 A HA -0.170 4.149 4.320 -0.001 0.000 0.218 215 A C 2.506 180.174 177.584 0.139 0.000 1.188 215 A CA 1.741 53.825 52.037 0.078 0.000 0.631 215 A CB -0.829 18.221 19.000 0.084 0.000 0.822 215 A HN 0.322 nan 8.150 nan 0.000 0.447 216 L N -0.036 121.239 121.223 0.087 0.000 2.013 216 L HA -0.256 4.083 4.340 -0.001 0.000 0.212 216 L C 2.653 179.599 176.870 0.128 0.000 1.073 216 L CA 1.742 56.640 54.840 0.096 0.000 0.753 216 L CB -0.589 41.500 42.059 0.051 0.000 0.890 216 L HN 0.566 nan 8.230 nan 0.000 0.432 217 N N -0.097 118.673 118.700 0.116 0.000 2.205 217 N HA -0.215 4.524 4.740 -0.001 0.000 0.186 217 N C 1.294 176.855 175.510 0.086 0.000 1.015 217 N CA 1.673 54.788 53.050 0.108 0.000 0.862 217 N CB -0.092 38.448 38.487 0.089 0.000 0.986 217 N HN 0.369 nan 8.380 nan 0.000 0.429 218 D N -0.654 119.762 120.400 0.025 0.000 2.194 218 D HA -0.079 4.560 4.640 -0.001 0.000 0.204 218 D C 1.089 177.313 176.300 -0.127 0.000 0.964 218 D CA 0.745 54.697 54.000 -0.080 0.000 0.846 218 D CB -0.373 40.323 40.800 -0.173 0.000 0.962 218 D HN 0.452 nan 8.370 nan 0.000 0.490 219 H N -0.365 118.733 119.070 0.046 0.000 2.539 219 H HA -0.002 4.553 4.556 -0.001 0.000 0.267 219 H C 0.170 175.574 175.328 0.126 0.000 0.982 219 H CA 0.351 56.427 56.048 0.047 0.000 1.146 219 H CB 0.071 29.833 29.762 0.000 0.000 1.382 219 H HN 0.217 nan 8.280 nan 0.000 0.577 220 H N -0.864 118.251 119.070 0.075 0.000 2.861 220 H HA -0.152 4.404 4.556 -0.000 0.000 0.289 220 H C -0.370 175.007 175.328 0.081 0.000 1.176 220 H CA 0.277 56.362 56.048 0.063 0.000 1.146 220 H CB -2.110 27.680 29.762 0.047 0.000 1.330 220 H HN 0.011 nan 8.280 nan 0.000 0.379 221 V N 0.575 120.542 119.914 0.090 0.000 2.999 221 V HA -0.119 4.001 4.120 -0.001 0.000 0.307 221 V C 0.894 176.992 176.094 0.007 0.000 1.084 221 V CA 0.804 63.120 62.300 0.026 0.000 1.155 221 V CB 0.276 32.106 31.823 0.012 0.000 0.975 221 V HN 0.447 nan 8.190 nan 0.000 0.490 222 Y N 4.545 124.773 120.300 -0.119 0.000 2.751 222 Y HA 0.350 4.899 4.550 -0.002 0.000 0.333 222 Y C 0.978 176.842 175.900 -0.061 0.000 1.122 222 Y CA -0.455 57.575 58.100 -0.116 0.000 1.367 222 Y CB -0.018 38.371 38.460 -0.119 0.000 1.242 222 Y HN 0.589 nan 8.280 nan 0.000 0.505 223 L N 1.959 123.057 121.223 -0.207 0.000 2.043 223 L HA -0.245 4.094 4.340 -0.001 0.000 0.212 223 L C 1.864 178.575 176.870 -0.265 0.000 1.075 223 L CA 1.423 56.169 54.840 -0.157 0.000 0.752 223 L CB -0.403 41.581 42.059 -0.125 0.000 0.891 223 L HN 0.418 nan 8.230 nan 0.000 0.432 224 E N 0.628 120.482 120.200 -0.576 0.000 2.208 224 E HA -0.170 4.180 4.350 -0.001 0.000 0.202 224 E C 1.322 177.803 176.600 -0.199 0.000 1.014 224 E CA 1.369 57.464 56.400 -0.510 0.000 0.819 224 E CB -0.340 28.831 29.700 -0.883 0.000 0.735 224 E HN 0.497 nan 8.360 nan 0.000 0.469 225 G N -0.379 108.400 108.800 -0.035 0.000 4.373 225 G HA2 0.451 4.411 3.960 -0.001 0.000 0.337 225 G HA3 0.451 4.411 3.960 -0.001 0.000 0.337 225 G C -0.594 174.356 174.900 0.083 0.000 1.442 225 G CA -0.242 44.964 45.100 0.176 0.000 1.150 225 G HN -0.023 nan 8.290 nan 0.000 0.517 226 T N 0.141 114.700 114.554 0.008 0.000 2.749 226 T HA 0.569 4.918 4.350 -0.001 0.000 0.310 226 T C -0.832 173.856 174.700 -0.019 0.000 1.496 226 T CA -0.426 61.674 62.100 -0.001 0.000 1.006 226 T CB 1.676 70.547 68.868 0.005 0.000 1.457 226 T HN 0.174 nan 8.240 nan 0.000 0.497 227 L N 0.679 121.896 121.223 -0.011 0.000 2.223 227 L HA 0.878 5.218 4.340 -0.001 0.000 0.243 227 L C -1.767 175.093 176.870 -0.017 0.000 1.105 227 L CA -1.225 53.594 54.840 -0.035 0.000 0.943 227 L CB 2.116 44.141 42.059 -0.056 0.000 1.542 227 L HN 0.531 nan 8.230 nan 0.000 0.437 228 L N 1.274 122.461 121.223 -0.060 0.000 2.639 228 L HA 0.354 4.693 4.340 -0.001 0.000 0.264 228 L C -1.199 175.595 176.870 -0.127 0.000 0.948 228 L CA -0.215 54.583 54.840 -0.070 0.000 0.912 228 L CB 1.427 43.443 42.059 -0.072 0.000 1.294 228 L HN 0.423 nan 8.230 nan 0.000 0.412 229 K N 7.056 127.419 120.400 -0.063 0.000 2.290 229 K HA 0.549 4.868 4.320 -0.001 0.000 0.250 229 K C -2.621 173.950 176.600 -0.050 0.000 1.092 229 K CA -1.606 54.653 56.287 -0.047 0.000 1.006 229 K CB 0.811 33.335 32.500 0.040 0.000 1.549 229 K HN 0.409 nan 8.250 nan 0.000 0.436 230 P HA 0.169 nan 4.420 nan 0.000 0.299 230 P C -1.341 176.022 177.300 0.106 0.000 1.323 230 P CA -0.820 62.246 63.100 -0.057 0.000 0.896 230 P CB 1.037 32.645 31.700 -0.153 0.000 1.081 231 N N 2.552 121.328 118.700 0.127 0.000 2.344 231 N HA 0.087 4.827 4.740 -0.001 0.000 0.236 231 N C 0.571 176.254 175.510 0.288 0.000 1.279 231 N CA -0.166 52.985 53.050 0.169 0.000 0.882 231 N CB 0.124 38.663 38.487 0.086 0.000 1.110 231 N HN 0.397 nan 8.380 nan 0.000 0.436 232 M N 0.111 119.849 119.600 0.231 0.000 1.960 232 M HA 0.335 4.814 4.480 -0.001 0.000 0.229 232 M C -0.829 175.507 176.300 0.060 0.000 1.234 232 M CA -0.610 54.761 55.300 0.118 0.000 0.952 232 M CB 0.703 33.255 32.600 -0.080 0.000 1.294 232 M HN 0.355 nan 8.290 nan 0.000 0.514 233 V N 1.103 121.008 119.914 -0.016 0.000 2.380 233 V HA 0.493 4.613 4.120 -0.001 0.000 0.286 233 V C -0.330 175.722 176.094 -0.071 0.000 1.015 233 V CA -0.373 61.915 62.300 -0.020 0.000 0.834 233 V CB 0.996 32.818 31.823 -0.002 0.000 1.009 233 V HN 1.003 nan 8.190 nan 0.000 0.428 244 T N -1.136 113.522 114.554 0.173 0.000 2.898 244 T HA 0.250 4.599 4.350 -0.001 0.000 0.301 244 T C -2.185 172.556 174.700 0.068 0.000 1.049 244 T CA -1.235 60.918 62.100 0.089 0.000 1.095 244 T CB 1.258 70.165 68.868 0.066 0.000 0.976 244 T HN 0.317 nan 8.240 nan 0.000 0.539 245 P HA -0.140 nan 4.420 nan 0.000 0.216 245 P C 1.262 178.563 177.300 0.002 0.000 1.157 245 P CA 1.291 64.397 63.100 0.009 0.000 0.880 245 P CB 0.023 31.728 31.700 0.009 0.000 0.791 246 E N -0.525 119.684 120.200 0.015 0.000 2.153 246 E HA -0.187 4.162 4.350 -0.001 0.000 0.194 246 E C 2.089 178.692 176.600 0.005 0.000 0.988 246 E CA 1.217 57.624 56.400 0.011 0.000 0.811 246 E CB -0.955 28.756 29.700 0.019 0.000 0.746 246 E HN 0.455 nan 8.360 nan 0.000 0.466 247 Q N 0.052 119.861 119.800 0.016 0.000 2.083 247 Q HA -0.044 4.295 4.340 -0.001 0.000 0.198 247 Q C 2.260 178.229 176.000 -0.053 0.000 0.969 247 Q CA 1.290 57.093 55.803 0.001 0.000 0.838 247 Q CB -0.027 28.745 28.738 0.057 0.000 0.900 247 Q HN 0.166 nan 8.270 nan 0.000 0.436 248 V N 1.293 121.180 119.914 -0.044 0.000 2.261 248 V HA -0.276 3.843 4.120 -0.001 0.000 0.246 248 V C 2.344 178.387 176.094 -0.083 0.000 1.047 248 V CA 1.915 64.165 62.300 -0.082 0.000 1.015 248 V CB -1.104 30.683 31.823 -0.060 0.000 0.642 248 V HN 0.392 nan 8.190 nan 0.000 0.446 249 A N -0.504 122.276 122.820 -0.067 0.000 1.940 249 A HA -0.281 4.038 4.320 -0.001 0.000 0.219 249 A C 2.167 179.737 177.584 -0.023 0.000 1.176 249 A CA 2.497 54.497 52.037 -0.061 0.000 0.631 249 A CB -0.562 18.417 19.000 -0.036 0.000 0.814 249 A HN 0.477 nan 8.150 nan 0.000 0.446 250 M N 0.355 119.943 119.600 -0.020 0.000 2.066 250 M HA -0.042 4.438 4.480 -0.001 0.000 0.259 250 M C 2.227 178.528 176.300 0.001 0.000 1.074 250 M CA 2.048 57.342 55.300 -0.009 0.000 1.114 250 M CB -0.906 31.688 32.600 -0.010 0.000 1.306 250 M HN 0.356 nan 8.290 nan 0.000 0.411 251 A N -1.196 121.613 122.820 -0.020 0.000 1.908 251 A HA -0.166 4.154 4.320 -0.001 0.000 0.218 251 A C 2.190 179.795 177.584 0.035 0.000 1.181 251 A CA 2.414 54.449 52.037 -0.004 0.000 0.627 251 A CB -1.503 17.462 19.000 -0.058 0.000 0.818 251 A HN 0.629 nan 8.150 nan 0.000 0.445 252 T N -0.298 114.266 114.554 0.017 0.000 2.622 252 T HA -0.151 4.199 4.350 -0.001 0.000 0.266 252 T C 1.890 176.678 174.700 0.146 0.000 1.047 252 T CA 1.831 63.969 62.100 0.063 0.000 1.159 252 T CB -0.579 68.269 68.868 -0.034 0.000 0.863 252 T HN 0.155 nan 8.240 nan 0.000 0.422 253 V N 1.293 121.290 119.914 0.137 0.000 2.358 253 V HA -0.185 3.934 4.120 -0.001 0.000 0.246 253 V C 2.778 179.000 176.094 0.214 0.000 1.047 253 V CA 1.941 64.366 62.300 0.209 0.000 1.035 253 V CB -1.256 30.659 31.823 0.153 0.000 0.658 253 V HN 0.541 nan 8.190 nan 0.000 0.452 254 T N 0.580 115.211 114.554 0.128 0.000 2.536 254 T HA -0.341 4.008 4.350 -0.001 0.000 0.263 254 T C 2.031 176.953 174.700 0.370 0.000 1.115 254 T CA 2.411 64.622 62.100 0.185 0.000 1.180 254 T CB -0.629 68.308 68.868 0.115 0.000 0.864 254 T HN 0.610 nan 8.240 nan 0.000 0.419 255 A N 1.108 124.062 122.820 0.223 0.000 1.849 255 A HA -0.118 4.201 4.320 -0.001 0.000 0.217 255 A C 2.370 180.071 177.584 0.196 0.000 1.202 255 A CA 1.955 54.102 52.037 0.182 0.000 0.629 255 A CB -1.254 17.821 19.000 0.126 0.000 0.834 255 A HN 0.516 nan 8.150 nan 0.000 0.447 256 L N -0.291 121.038 121.223 0.177 0.000 2.103 256 L HA -0.291 4.048 4.340 -0.001 0.000 0.215 256 L C 2.643 179.663 176.870 0.251 0.000 1.080 256 L CA 1.833 56.728 54.840 0.092 0.000 0.764 256 L CB -0.725 41.322 42.059 -0.019 0.000 0.890 256 L HN 0.837 nan 8.230 nan 0.000 0.435 257 H N 0.733 119.991 119.070 0.314 0.000 2.551 257 H HA -0.022 4.534 4.556 -0.001 0.000 0.266 257 H C 1.603 177.073 175.328 0.236 0.000 0.977 257 H CA 0.777 57.080 56.048 0.423 0.000 1.163 257 H CB 0.047 30.004 29.762 0.325 0.000 1.381 257 H HN 0.513 nan 8.280 nan 0.000 0.581 258 R N 0.234 120.670 120.500 -0.107 0.000 2.476 258 R HA 0.163 4.503 4.340 -0.001 0.000 0.276 258 R C 1.046 177.337 176.300 -0.015 0.000 0.941 258 R CA 0.660 56.657 56.100 -0.170 0.000 1.088 258 R CB 0.078 30.269 30.300 -0.181 0.000 1.216 258 R HN 0.284 nan 8.270 nan 0.000 0.533 259 T N -1.732 112.849 114.554 0.045 0.000 3.111 259 T HA 0.209 4.558 4.350 -0.001 0.000 0.236 259 T C 0.814 175.552 174.700 0.064 0.000 0.984 259 T CA -0.009 62.134 62.100 0.072 0.000 1.195 259 T CB -0.146 68.774 68.868 0.086 0.000 0.929 259 T HN -0.069 nan 8.240 nan 0.000 0.431 260 V N 4.788 124.699 119.914 -0.005 0.000 2.488 260 V HA 0.365 4.484 4.120 -0.001 0.000 0.277 260 V C -2.452 173.613 176.094 -0.049 0.000 1.046 260 V CA -1.857 60.292 62.300 -0.251 0.000 0.986 260 V CB 0.773 32.294 31.823 -0.505 0.000 0.989 260 V HN 0.330 nan 8.190 nan 0.000 0.475 261 P HA 0.183 nan 4.420 nan 0.000 0.271 261 P C 0.300 177.704 177.300 0.174 0.000 1.216 261 P CA -0.219 62.851 63.100 -0.050 0.000 0.771 261 P CB 0.860 32.432 31.700 -0.213 0.000 0.864 262 A N 3.340 126.218 122.820 0.096 0.000 2.263 262 A HA 0.103 4.422 4.320 -0.001 0.000 0.205 262 A C 1.535 179.109 177.584 -0.016 0.000 1.226 262 A CA 1.271 53.286 52.037 -0.037 0.000 0.810 262 A CB -1.132 17.768 19.000 -0.167 0.000 0.784 262 A HN 0.538 nan 8.150 nan 0.000 0.486 263 A N -1.118 121.698 122.820 -0.007 0.000 2.390 263 A HA 0.485 4.804 4.320 -0.001 0.000 0.232 263 A C 0.385 177.924 177.584 -0.076 0.000 1.233 263 A CA 0.047 52.041 52.037 -0.072 0.000 0.907 263 A CB 0.249 19.178 19.000 -0.117 0.000 0.967 263 A HN 0.219 nan 8.150 nan 0.000 0.512 264 V N 2.730 122.649 119.914 0.009 0.000 2.348 264 V HA 0.181 4.300 4.120 -0.001 0.000 0.270 264 V C -1.079 175.059 176.094 0.072 0.000 1.037 264 V CA -1.252 61.035 62.300 -0.022 0.000 0.872 264 V CB 1.536 33.276 31.823 -0.139 0.000 1.002 264 V HN 0.344 nan 8.190 nan 0.000 0.464 265 P HA -0.055 nan 4.420 nan 0.000 0.217 265 P C 0.598 177.922 177.300 0.039 0.000 1.148 265 P CA 1.209 64.317 63.100 0.014 0.000 0.828 265 P CB 0.523 32.205 31.700 -0.029 0.000 0.783 266 G N -1.021 107.784 108.800 0.009 0.000 2.673 266 G HA2 0.591 4.550 3.960 -0.001 0.000 0.292 266 G HA3 0.591 4.550 3.960 -0.001 0.000 0.292 266 G C -1.932 172.903 174.900 -0.109 0.000 1.450 266 G CA -0.536 44.553 45.100 -0.018 0.000 0.837 266 G HN -0.002 nan 8.290 nan 0.000 0.505 267 I N 0.579 121.056 120.570 -0.156 0.000 2.468 267 I HA 0.293 4.462 4.170 -0.001 0.000 0.284 267 I C -0.693 175.213 176.117 -0.351 0.000 1.038 267 I CA -0.541 60.560 61.300 -0.332 0.000 1.083 267 I CB 2.010 39.701 38.000 -0.515 0.000 1.223 267 I HN 0.382 nan 8.210 nan 0.000 0.443 268 C N 6.364 125.478 119.300 -0.310 0.000 2.281 268 C HA 0.513 4.973 4.460 -0.001 0.000 0.323 268 C C 0.338 175.228 174.990 -0.167 0.000 1.270 268 C CA -0.697 58.193 59.018 -0.213 0.000 1.559 268 C CB -0.450 27.186 27.740 -0.172 0.000 2.239 268 C HN 0.481 nan 8.230 nan 0.000 0.488 269 F N 2.888 122.904 119.950 0.110 0.000 2.426 269 F HA 0.547 5.074 4.527 -0.001 0.000 0.309 269 F C 0.495 176.507 175.800 0.354 0.000 1.246 269 F CA -0.550 57.570 58.000 0.201 0.000 1.229 269 F CB 0.516 39.660 39.000 0.240 0.000 1.255 269 F HN 0.421 nan 8.300 nan 0.000 0.558 270 L N -1.324 120.226 121.223 0.545 0.000 2.410 270 L HA 0.509 4.848 4.340 -0.001 0.000 0.270 270 L C 0.722 177.685 176.870 0.156 0.000 0.983 270 L CA -0.623 54.477 54.840 0.434 0.000 0.822 270 L CB 1.378 43.587 42.059 0.250 0.000 1.285 270 L HN 0.596 nan 8.230 nan 0.000 0.409 271 S N 2.789 118.368 115.700 -0.201 0.000 2.380 271 S HA -0.121 4.348 4.470 -0.001 0.000 0.229 271 S C 1.383 175.878 174.600 -0.175 0.000 1.043 271 S CA 0.974 58.878 58.200 -0.492 0.000 1.038 271 S CB -1.551 61.321 63.200 -0.546 0.000 0.872 271 S HN 2.309 nan 8.310 nan 0.000 0.456 272 G N 1.281 110.045 108.800 -0.061 0.000 2.247 272 G HA2 0.203 4.162 3.960 -0.001 0.000 0.265 272 G HA3 0.203 4.162 3.960 -0.001 0.000 0.265 272 G C 0.973 175.843 174.900 -0.049 0.000 0.861 272 G CA 0.475 45.559 45.100 -0.027 0.000 1.289 272 G HN 1.934 nan 8.290 nan 0.000 0.403 273 G N -0.336 108.432 108.800 -0.052 0.000 2.246 273 G HA2 -0.221 3.738 3.960 -0.001 0.000 0.273 273 G HA3 -0.221 3.738 3.960 -0.001 0.000 0.273 273 G C 0.347 175.208 174.900 -0.065 0.000 1.055 273 G CA 0.885 45.955 45.100 -0.049 0.000 0.851 273 G HN 1.041 nan 8.290 nan 0.000 0.500 274 M N 1.129 120.668 119.600 -0.102 0.000 2.404 274 M HA 0.407 4.886 4.480 -0.001 0.000 0.338 274 M C 0.969 177.204 176.300 -0.109 0.000 1.150 274 M CA -0.537 54.694 55.300 -0.115 0.000 1.016 274 M CB 1.835 34.330 32.600 -0.175 0.000 1.672 274 M HN 0.432 nan 8.290 nan 0.000 0.448 275 S N 1.276 116.928 115.700 -0.080 0.000 2.549 275 S HA 0.045 4.514 4.470 -0.001 0.000 0.286 275 S C 0.755 175.305 174.600 -0.084 0.000 1.314 275 S CA -0.401 57.763 58.200 -0.060 0.000 1.062 275 S CB 0.503 63.678 63.200 -0.041 0.000 0.865 275 S HN 0.783 nan 8.310 nan 0.000 0.498 276 E N 1.221 121.384 120.200 -0.062 0.000 2.197 276 E HA -0.312 4.037 4.350 -0.001 0.000 0.205 276 E C 1.760 178.305 176.600 -0.092 0.000 1.029 276 E CA 1.831 58.191 56.400 -0.067 0.000 0.828 276 E CB -0.155 29.539 29.700 -0.009 0.000 0.737 276 E HN 0.881 nan 8.360 nan 0.000 0.464 277 E N 1.227 121.385 120.200 -0.070 0.000 2.051 277 E HA -0.184 4.165 4.350 -0.001 0.000 0.192 277 E C 1.613 178.141 176.600 -0.121 0.000 0.991 277 E CA 1.530 57.878 56.400 -0.086 0.000 0.799 277 E CB -0.095 29.590 29.700 -0.025 0.000 0.748 277 E HN 0.160 nan 8.360 nan 0.000 0.449 278 D N -0.080 120.263 120.400 -0.094 0.000 2.178 278 D HA -0.142 4.498 4.640 -0.001 0.000 0.201 278 D C 1.721 177.945 176.300 -0.127 0.000 0.980 278 D CA 1.292 55.236 54.000 -0.093 0.000 0.842 278 D CB -0.237 40.519 40.800 -0.074 0.000 0.948 278 D HN 0.330 nan 8.370 nan 0.000 0.472 279 A N 0.578 123.296 122.820 -0.170 0.000 1.902 279 A HA -0.164 4.155 4.320 -0.001 0.000 0.217 279 A C 2.396 179.947 177.584 -0.054 0.000 1.181 279 A CA 1.971 53.874 52.037 -0.223 0.000 0.623 279 A CB -0.790 17.933 19.000 -0.462 0.000 0.818 279 A HN 0.185 nan 8.150 nan 0.000 0.443 280 T N 0.640 115.109 114.554 -0.142 0.000 2.639 280 T HA -0.078 4.271 4.350 -0.001 0.000 0.261 280 T C 1.873 176.414 174.700 -0.265 0.000 1.053 280 T CA 1.518 63.454 62.100 -0.273 0.000 1.158 280 T CB -0.561 67.891 68.868 -0.693 0.000 0.863 280 T HN 0.360 nan 8.240 nan 0.000 0.413 281 L N 1.335 122.388 121.223 -0.282 0.000 1.997 281 L HA -0.218 4.121 4.340 -0.001 0.000 0.216 281 L C 2.585 179.417 176.870 -0.064 0.000 1.074 281 L CA 1.357 56.122 54.840 -0.125 0.000 0.763 281 L CB -0.885 41.136 42.059 -0.062 0.000 0.890 281 L HN 0.186 nan 8.230 nan 0.000 0.434 282 N N -0.211 118.444 118.700 -0.075 0.000 2.104 282 N HA -0.181 4.559 4.740 -0.001 0.000 0.190 282 N C 1.635 177.095 175.510 -0.083 0.000 1.024 282 N CA 1.154 54.155 53.050 -0.082 0.000 0.853 282 N CB -0.395 38.028 38.487 -0.107 0.000 1.008 282 N HN 0.158 nan 8.380 nan 0.000 0.424 283 L N 1.306 122.512 121.223 -0.028 0.000 1.988 283 L HA -0.035 4.304 4.340 -0.001 0.000 0.207 283 L C 1.811 178.705 176.870 0.039 0.000 1.071 283 L CA 1.700 56.560 54.840 0.033 0.000 0.744 283 L CB -1.587 40.560 42.059 0.146 0.000 0.893 283 L HN 0.101 nan 8.230 nan 0.000 0.433 284 N N -0.126 118.591 118.700 0.029 0.000 2.060 284 N HA -0.238 4.502 4.740 -0.001 0.000 0.195 284 N C 1.782 177.327 175.510 0.059 0.000 1.028 284 N CA 2.169 55.260 53.050 0.069 0.000 0.861 284 N CB -0.372 38.178 38.487 0.105 0.000 1.029 284 N HN 0.551 nan 8.380 nan 0.000 0.428 285 A N 0.919 123.758 122.820 0.030 0.000 1.842 285 A HA -0.189 4.130 4.320 -0.001 0.000 0.217 285 A C 2.289 179.887 177.584 0.023 0.000 1.206 285 A CA 1.995 54.045 52.037 0.022 0.000 0.630 285 A CB -1.275 17.724 19.000 -0.002 0.000 0.839 285 A HN 0.426 nan 8.150 nan 0.000 0.447 286 I N -0.103 120.466 120.570 -0.002 0.000 2.285 286 I HA -0.381 3.788 4.170 -0.001 0.000 0.253 286 I C 1.919 178.088 176.117 0.087 0.000 1.104 286 I CA 2.063 63.376 61.300 0.022 0.000 1.372 286 I CB -0.641 37.338 38.000 -0.034 0.000 1.057 286 I HN 0.473 nan 8.210 nan 0.000 0.431 287 N N -0.158 118.597 118.700 0.092 0.000 2.467 287 N HA 0.061 4.800 4.740 -0.001 0.000 0.184 287 N C 1.556 177.106 175.510 0.066 0.000 1.106 287 N CA 0.265 53.375 53.050 0.100 0.000 0.892 287 N CB 0.288 38.838 38.487 0.106 0.000 0.969 287 N HN 0.330 nan 8.380 nan 0.000 0.454 288 L N -0.622 120.633 121.223 0.052 0.000 2.470 288 L HA 0.196 4.535 4.340 -0.001 0.000 0.219 288 L C 0.570 177.454 176.870 0.024 0.000 1.071 288 L CA -0.336 54.526 54.840 0.036 0.000 0.850 288 L CB 0.259 42.340 42.059 0.036 0.000 1.040 288 L HN 0.167 nan 8.230 nan 0.000 0.475 289 C N 4.614 123.929 119.300 0.026 0.000 2.255 289 C HA 0.002 4.461 4.460 -0.001 0.000 0.401 289 C C -1.176 173.812 174.990 -0.002 0.000 1.529 289 C CA -1.312 57.714 59.018 0.013 0.000 1.418 289 C CB -0.456 27.295 27.740 0.019 0.000 2.522 289 C HN 0.158 nan 8.230 nan 0.000 0.616 290 P HA 0.167 nan 4.420 nan 0.000 0.232 290 P C -0.611 176.660 177.300 -0.048 0.000 1.606 290 P CA 0.512 63.599 63.100 -0.022 0.000 1.105 290 P CB -0.252 31.440 31.700 -0.014 0.000 1.919 291 L N 3.241 124.423 121.223 -0.068 0.000 2.612 291 L HA 0.465 4.805 4.340 -0.001 0.000 0.256 291 L C -2.523 174.270 176.870 -0.127 0.000 0.949 291 L CA -2.119 52.639 54.840 -0.138 0.000 0.867 291 L CB 2.189 44.110 42.059 -0.231 0.000 1.417 291 L HN -0.114 nan 8.230 nan 0.000 0.414 292 P HA 0.078 nan 4.420 nan 0.000 0.263 292 P C -1.036 176.159 177.300 -0.174 0.000 1.168 292 P CA 0.435 63.475 63.100 -0.100 0.000 0.759 292 P CB 0.227 31.939 31.700 0.020 0.000 0.782 293 K N 3.683 123.895 120.400 -0.314 0.000 3.320 293 K HA 0.135 4.454 4.320 -0.001 0.000 0.194 293 K C -1.664 174.417 176.600 -0.864 0.000 1.085 293 K CA -0.793 55.167 56.287 -0.544 0.000 0.901 293 K CB 0.907 33.334 32.500 -0.122 0.000 0.765 293 K HN 0.370 nan 8.250 nan 0.000 0.480 294 P HA -0.198 nan 4.420 nan 0.000 0.223 294 P C -0.607 176.249 177.300 -0.740 0.000 1.138 294 P CA 1.232 63.807 63.100 -0.875 0.000 0.787 294 P CB -0.007 31.215 31.700 -0.797 0.000 0.752 295 W N -1.008 120.275 121.300 -0.028 0.000 2.864 295 W HA 0.447 5.106 4.660 -0.002 0.000 0.343 295 W C -0.058 176.444 176.519 -0.030 0.000 1.109 295 W CA -1.460 55.858 57.345 -0.046 0.000 1.192 295 W CB 0.585 30.002 29.460 -0.073 0.000 1.426 295 W HN -0.435 nan 8.180 nan 0.000 0.529 296 K N 2.479 123.020 120.400 0.234 0.000 2.472 296 K HA 0.111 4.430 4.320 -0.001 0.000 0.280 296 K C -0.233 176.473 176.600 0.176 0.000 1.028 296 K CA 0.082 56.455 56.287 0.143 0.000 1.045 296 K CB 0.695 33.222 32.500 0.045 0.000 0.902 296 K HN 0.458 nan 8.250 nan 0.000 0.478 297 L N 2.752 124.098 121.223 0.204 0.000 2.494 297 L HA 0.112 4.451 4.340 -0.001 0.000 0.251 297 L C 0.896 177.901 176.870 0.224 0.000 1.119 297 L CA -0.210 54.782 54.840 0.254 0.000 1.026 297 L CB 0.852 43.147 42.059 0.394 0.000 1.370 297 L HN 0.570 nan 8.230 nan 0.000 0.426 298 S N 1.537 117.290 115.700 0.088 0.000 2.495 298 S HA 0.683 5.152 4.470 -0.001 0.000 0.273 298 S C -0.326 174.331 174.600 0.095 0.000 1.156 298 S CA -0.394 57.813 58.200 0.012 0.000 1.032 298 S CB 0.772 63.818 63.200 -0.257 0.000 1.160 298 S HN 0.280 nan 8.310 nan 0.000 0.489 299 F N -1.132 118.732 119.950 -0.143 0.000 2.650 299 F HA 0.810 5.337 4.527 -0.001 0.000 0.320 299 F C -0.070 175.600 175.800 -0.217 0.000 1.091 299 F CA -0.862 56.926 58.000 -0.354 0.000 0.962 299 F CB 1.640 39.939 39.000 -1.169 0.000 1.363 299 F HN 0.349 nan 8.300 nan 0.000 0.482 300 S N 0.459 116.244 115.700 0.141 0.000 2.646 300 S HA 0.349 4.818 4.470 -0.001 0.000 0.217 300 S C -1.273 173.607 174.600 0.467 0.000 0.836 300 S CA -0.438 57.896 58.200 0.223 0.000 1.094 300 S CB -0.729 62.565 63.200 0.157 0.000 1.557 300 S HN 0.629 nan 8.310 nan 0.000 0.449 301 Y N -0.247 120.286 120.300 0.388 0.000 2.299 301 Y HA 0.482 5.031 4.550 -0.001 0.000 0.335 301 Y C 1.676 177.708 175.900 0.221 0.000 1.287 301 Y CA -0.213 58.034 58.100 0.245 0.000 1.424 301 Y CB 0.970 39.529 38.460 0.164 0.000 1.326 301 Y HN 0.445 nan 8.280 nan 0.000 0.567 302 G N 0.764 109.759 108.800 0.326 0.000 2.604 302 G HA2 -0.019 3.940 3.960 -0.001 0.000 0.202 302 G HA3 -0.019 3.940 3.960 -0.001 0.000 0.202 302 G C 1.026 176.039 174.900 0.190 0.000 1.212 302 G CA -0.352 44.892 45.100 0.239 0.000 0.627 302 G HN 0.471 nan 8.290 nan 0.000 0.850 303 R N 1.766 122.340 120.500 0.123 0.000 2.115 303 R HA 0.270 4.610 4.340 -0.001 0.000 0.230 303 R C 2.389 178.736 176.300 0.080 0.000 1.111 303 R CA 1.383 57.531 56.100 0.080 0.000 0.976 303 R CB -0.788 29.528 30.300 0.027 0.000 0.870 303 R HN 0.318 nan 8.270 nan 0.000 0.445 304 A N 0.240 123.100 122.820 0.067 0.000 2.209 304 A HA 0.114 4.433 4.320 -0.001 0.000 0.212 304 A C 1.721 179.392 177.584 0.145 0.000 1.158 304 A CA 0.788 52.853 52.037 0.047 0.000 0.742 304 A CB -0.220 18.717 19.000 -0.104 0.000 0.790 304 A HN 0.263 nan 8.150 nan 0.000 0.472 305 L N -2.617 118.738 121.223 0.221 0.000 2.653 305 L HA 0.075 4.414 4.340 -0.001 0.000 0.230 305 L C 2.305 179.383 176.870 0.347 0.000 1.055 305 L CA 0.325 55.342 54.840 0.294 0.000 0.880 305 L CB -0.069 42.225 42.059 0.392 0.000 1.195 305 L HN 0.308 nan 8.230 nan 0.000 0.492 306 Q N 0.120 120.081 119.800 0.268 0.000 2.376 306 Q HA 0.111 4.450 4.340 -0.001 0.000 0.206 306 Q C 2.180 178.315 176.000 0.224 0.000 0.921 306 Q CA 0.668 56.630 55.803 0.266 0.000 0.911 306 Q CB 0.272 29.163 28.738 0.256 0.000 1.032 306 Q HN 0.453 nan 8.270 nan 0.000 0.510 307 A N 1.901 124.814 122.820 0.155 0.000 1.885 307 A HA -0.325 3.994 4.320 -0.001 0.000 0.215 307 A C 2.313 179.964 177.584 0.113 0.000 1.255 307 A CA 2.545 54.643 52.037 0.101 0.000 0.692 307 A CB -1.212 17.831 19.000 0.072 0.000 0.842 307 A HN 0.464 nan 8.150 nan 0.000 0.465 308 S N 0.436 116.209 115.700 0.122 0.000 2.370 308 S HA -0.072 4.398 4.470 -0.001 0.000 0.226 308 S C 2.137 176.840 174.600 0.170 0.000 1.033 308 S CA 1.818 60.093 58.200 0.124 0.000 1.011 308 S CB -1.031 62.237 63.200 0.113 0.000 0.852 308 S HN 1.118 nan 8.310 nan 0.000 0.457 309 A N 2.359 125.318 122.820 0.232 0.000 1.865 309 A HA -0.024 4.295 4.320 -0.001 0.000 0.217 309 A C 2.264 180.066 177.584 0.363 0.000 1.191 309 A CA 1.699 53.917 52.037 0.302 0.000 0.623 309 A CB -1.067 18.142 19.000 0.348 0.000 0.826 309 A HN 0.502 nan 8.150 nan 0.000 0.444 310 L N -0.408 121.013 121.223 0.330 0.000 1.971 310 L HA -0.188 4.151 4.340 -0.001 0.000 0.215 310 L C 2.762 179.690 176.870 0.098 0.000 1.072 310 L CA 2.422 57.262 54.840 0.000 0.000 0.758 310 L CB -0.503 41.401 42.059 -0.258 0.000 0.889 310 L HN 0.376 nan 8.230 nan 0.000 0.433 311 A N -0.278 122.592 122.820 0.084 0.000 1.908 311 A HA -0.181 4.138 4.320 -0.001 0.000 0.218 311 A C 2.363 180.015 177.584 0.114 0.000 1.181 311 A CA 1.776 53.855 52.037 0.069 0.000 0.627 311 A CB -1.286 17.744 19.000 0.051 0.000 0.818 311 A HN 0.634 nan 8.150 nan 0.000 0.445 312 A N -2.802 120.116 122.820 0.163 0.000 2.259 312 A HA -0.020 4.299 4.320 -0.001 0.000 0.212 312 A C 1.636 179.371 177.584 0.252 0.000 1.178 312 A CA 1.437 53.579 52.037 0.174 0.000 0.734 312 A CB -0.564 18.543 19.000 0.178 0.000 0.774 312 A HN 0.879 nan 8.150 nan 0.000 0.481 313 W N -0.792 120.545 121.300 0.062 0.000 3.103 313 W HA 0.333 4.992 4.660 -0.001 0.000 0.258 313 W C 1.491 178.014 176.519 0.007 0.000 1.001 313 W CA 1.120 58.505 57.345 0.067 0.000 1.940 313 W CB -0.352 29.191 29.460 0.139 0.000 1.116 313 W HN 0.575 nan 8.180 nan 0.000 0.600 314 G N 0.864 109.655 108.800 -0.016 0.000 2.296 314 G HA2 -0.004 3.955 3.960 -0.001 0.000 0.282 314 G HA3 -0.004 3.955 3.960 -0.001 0.000 0.282 314 G C 1.161 175.652 174.900 -0.682 0.000 1.014 314 G CA 1.476 46.417 45.100 -0.266 0.000 0.812 314 G HN 1.629 nan 8.290 nan 0.000 0.508 315 G N -0.953 106.837 108.800 -1.684 0.000 2.399 315 G HA2 -0.250 3.709 3.960 -0.001 0.000 0.216 315 G HA3 -0.250 3.709 3.960 -0.001 0.000 0.216 315 G C 0.515 174.582 174.900 -1.388 0.000 1.096 315 G CA 0.492 44.505 45.100 -1.811 0.000 0.650 315 G HN 1.162 nan 8.290 nan 0.000 0.512 316 K N 1.992 121.880 120.400 -0.854 0.000 2.255 316 K HA 0.402 4.721 4.320 -0.001 0.000 0.269 316 K C 1.611 178.134 176.600 -0.128 0.000 1.158 316 K CA 0.225 56.295 56.287 -0.361 0.000 1.155 316 K CB 0.675 33.069 32.500 -0.177 0.000 0.889 316 K HN 0.558 nan 8.250 nan 0.000 0.440 317 A N 3.133 126.006 122.820 0.089 0.000 2.067 317 A HA -0.144 4.175 4.320 -0.001 0.000 0.219 317 A C 2.181 179.908 177.584 0.239 0.000 1.158 317 A CA 1.635 53.904 52.037 0.386 0.000 0.661 317 A CB -0.253 18.920 19.000 0.289 0.000 0.801 317 A HN 0.763 nan 8.150 nan 0.000 0.452 318 A N 0.219 123.116 122.820 0.128 0.000 2.067 318 A HA -0.107 4.213 4.320 -0.001 0.000 0.219 318 A C 1.347 179.003 177.584 0.121 0.000 1.158 318 A CA 1.382 53.476 52.037 0.096 0.000 0.661 318 A CB -0.503 18.528 19.000 0.051 0.000 0.801 318 A HN 0.501 nan 8.150 nan 0.000 0.452 319 N N -0.102 118.698 118.700 0.167 0.000 2.416 319 N HA 0.042 4.781 4.740 -0.001 0.000 0.215 319 N C 1.108 176.774 175.510 0.259 0.000 1.208 319 N CA 0.285 53.454 53.050 0.198 0.000 0.834 319 N CB -0.127 38.480 38.487 0.200 0.000 1.072 319 N HN 0.616 nan 8.380 nan 0.000 0.472 320 K N 1.234 121.763 120.400 0.214 0.000 1.988 320 K HA -0.249 4.070 4.320 -0.001 0.000 0.221 320 K C 1.183 177.857 176.600 0.123 0.000 1.053 320 K CA 1.645 58.025 56.287 0.155 0.000 0.959 320 K CB 0.036 32.596 32.500 0.101 0.000 0.728 320 K HN 0.267 nan 8.250 nan 0.000 0.447 321 E N -0.101 120.161 120.200 0.102 0.000 2.048 321 E HA -0.279 4.070 4.350 -0.001 0.000 0.202 321 E C 2.057 178.723 176.600 0.110 0.000 1.021 321 E CA 1.322 57.776 56.400 0.089 0.000 0.825 321 E CB -0.326 29.418 29.700 0.073 0.000 0.756 321 E HN 0.505 nan 8.360 nan 0.000 0.454 322 A N 1.030 123.923 122.820 0.122 0.000 1.896 322 A HA -0.302 4.017 4.320 -0.001 0.000 0.220 322 A C 2.460 180.144 177.584 0.166 0.000 1.206 322 A CA 2.671 54.789 52.037 0.134 0.000 0.647 322 A CB -1.318 17.766 19.000 0.141 0.000 0.828 322 A HN 0.273 nan 8.150 nan 0.000 0.455 323 T N -0.167 114.512 114.554 0.208 0.000 2.788 323 T HA -0.153 4.196 4.350 -0.001 0.000 0.268 323 T C 1.947 176.760 174.700 0.188 0.000 1.044 323 T CA 1.752 63.992 62.100 0.234 0.000 1.139 323 T CB -0.244 68.775 68.868 0.251 0.000 0.867 323 T HN 0.672 nan 8.240 nan 0.000 0.454 324 Q N 0.045 119.933 119.800 0.146 0.000 2.389 324 Q HA 0.025 4.364 4.340 -0.001 0.000 0.204 324 Q C 2.223 178.315 176.000 0.154 0.000 0.944 324 Q CA 0.490 56.391 55.803 0.163 0.000 0.908 324 Q CB 0.147 28.951 28.738 0.109 0.000 1.002 324 Q HN 0.467 nan 8.270 nan 0.000 0.493 325 E N 0.834 121.110 120.200 0.127 0.000 2.072 325 E HA -0.103 4.246 4.350 -0.001 0.000 0.190 325 E C 1.901 178.564 176.600 0.104 0.000 0.982 325 E CA 1.041 57.499 56.400 0.095 0.000 0.803 325 E CB -0.024 29.726 29.700 0.084 0.000 0.755 325 E HN 0.316 nan 8.360 nan 0.000 0.453 326 A N 1.165 124.073 122.820 0.146 0.000 1.854 326 A HA -0.142 4.177 4.320 -0.001 0.000 0.214 326 A C 2.044 179.748 177.584 0.199 0.000 1.192 326 A CA 1.053 53.185 52.037 0.158 0.000 0.611 326 A CB -0.779 18.329 19.000 0.181 0.000 0.832 326 A HN 0.252 nan 8.150 nan 0.000 0.442 327 F N -0.024 119.973 119.950 0.078 0.000 2.134 327 F HA -0.147 4.380 4.527 -0.001 0.000 0.299 327 F C 2.173 178.007 175.800 0.055 0.000 1.097 327 F CA 1.753 59.794 58.000 0.069 0.000 1.264 327 F CB -0.267 38.759 39.000 0.044 0.000 1.001 327 F HN 0.108 nan 8.300 nan 0.000 0.479 328 M N 0.354 119.906 119.600 -0.079 0.000 2.279 328 M HA -0.178 4.302 4.480 -0.001 0.000 0.264 328 M C 2.186 178.412 176.300 -0.123 0.000 1.062 328 M CA 1.353 56.542 55.300 -0.184 0.000 1.099 328 M CB -0.886 31.688 32.600 -0.044 0.000 1.394 328 M HN 0.282 nan 8.290 nan 0.000 0.426 329 K N -0.361 120.018 120.400 -0.036 0.000 2.005 329 K HA -0.128 4.191 4.320 -0.001 0.000 0.206 329 K C 2.033 178.625 176.600 -0.014 0.000 1.044 329 K CA 0.769 57.054 56.287 -0.003 0.000 0.942 329 K CB 0.139 32.664 32.500 0.043 0.000 0.727 329 K HN 0.066 nan 8.250 nan 0.000 0.439 330 R N 0.643 121.141 120.500 -0.004 0.000 2.088 330 R HA -0.089 4.250 4.340 -0.001 0.000 0.232 330 R C 2.323 178.558 176.300 -0.109 0.000 1.136 330 R CA 1.648 57.739 56.100 -0.016 0.000 0.926 330 R CB -1.368 28.963 30.300 0.053 0.000 0.837 330 R HN 0.378 nan 8.270 nan 0.000 0.429 331 A N 0.639 123.355 122.820 -0.174 0.000 2.186 331 A HA -0.138 4.182 4.320 -0.001 0.000 0.219 331 A C 2.156 179.664 177.584 -0.127 0.000 1.159 331 A CA 1.496 53.414 52.037 -0.199 0.000 0.680 331 A CB -0.482 18.348 19.000 -0.284 0.000 0.787 331 A HN 0.332 nan 8.150 nan 0.000 0.467 332 M N -1.415 118.122 119.600 -0.105 0.000 2.357 332 M HA 0.095 4.574 4.480 -0.001 0.000 0.266 332 M C 2.240 178.543 176.300 0.005 0.000 1.095 332 M CA 1.052 56.327 55.300 -0.041 0.000 1.156 332 M CB -0.034 32.544 32.600 -0.037 0.000 1.365 332 M HN 0.424 nan 8.290 nan 0.000 0.447 333 A N 0.757 123.585 122.820 0.013 0.000 1.873 333 A HA -0.136 4.183 4.320 -0.001 0.000 0.215 333 A C 1.755 179.355 177.584 0.027 0.000 1.186 333 A CA 1.662 53.770 52.037 0.118 0.000 0.616 333 A CB -0.871 18.230 19.000 0.169 0.000 0.823 333 A HN 0.568 nan 8.150 nan 0.000 0.442 334 N N -0.330 118.257 118.700 -0.189 0.000 2.309 334 N HA -0.150 4.589 4.740 -0.001 0.000 0.182 334 N C 1.797 177.272 175.510 -0.059 0.000 1.018 334 N CA 1.413 54.228 53.050 -0.391 0.000 0.876 334 N CB -0.574 37.156 38.487 -1.263 0.000 0.972 334 N HN 0.634 nan 8.380 nan 0.000 0.434 335 C N 1.115 120.458 119.300 0.073 0.000 2.435 335 C HA -0.031 4.429 4.460 -0.001 0.000 0.279 335 C C 2.710 177.784 174.990 0.141 0.000 1.321 335 C CA 0.798 59.945 59.018 0.215 0.000 1.752 335 C CB -0.663 27.158 27.740 0.135 0.000 1.959 335 C HN 0.291 nan 8.230 nan 0.000 0.500 336 Q N 1.147 121.014 119.800 0.112 0.000 2.020 336 Q HA 0.125 4.465 4.340 -0.001 0.000 0.198 336 Q C 2.391 178.483 176.000 0.152 0.000 0.974 336 Q CA 2.451 58.332 55.803 0.129 0.000 0.829 336 Q CB -0.697 28.141 28.738 0.166 0.000 0.894 336 Q HN 0.694 nan 8.270 nan 0.000 0.433 337 A N 0.172 123.079 122.820 0.144 0.000 1.978 337 A HA -0.090 4.229 4.320 -0.001 0.000 0.220 337 A C 2.207 179.870 177.584 0.131 0.000 1.170 337 A CA 1.872 53.976 52.037 0.112 0.000 0.636 337 A CB -0.966 18.024 19.000 -0.017 0.000 0.810 337 A HN 0.435 nan 8.150 nan 0.000 0.448 338 A N -0.512 122.409 122.820 0.168 0.000 1.930 338 A HA -0.113 4.206 4.320 -0.001 0.000 0.217 338 A C 2.130 179.794 177.584 0.134 0.000 1.175 338 A CA 1.662 53.816 52.037 0.195 0.000 0.627 338 A CB -0.268 18.883 19.000 0.252 0.000 0.815 338 A HN 0.363 nan 8.150 nan 0.000 0.443 339 K N -1.670 118.798 120.400 0.114 0.000 2.031 339 K HA 0.046 4.366 4.320 -0.001 0.000 0.205 339 K C 1.258 177.908 176.600 0.083 0.000 1.049 339 K CA 1.173 57.510 56.287 0.084 0.000 0.939 339 K CB -0.448 32.093 32.500 0.070 0.000 0.717 339 K HN 0.877 nan 8.250 nan 0.000 0.438 340 G N 1.162 110.020 108.800 0.097 0.000 2.157 340 G HA2 -0.140 3.819 3.960 -0.001 0.000 0.118 340 G HA3 -0.140 3.819 3.960 -0.001 0.000 0.118 340 G C 0.248 175.200 174.900 0.087 0.000 1.032 340 G CA -0.025 45.130 45.100 0.092 0.000 0.697 340 G HN 0.219 nan 8.290 nan 0.000 0.495 341 Q N -0.993 118.866 119.800 0.098 0.000 2.246 341 Q HA 0.343 4.682 4.340 -0.001 0.000 0.222 341 Q C 0.689 176.738 176.000 0.081 0.000 0.851 341 Q CA -0.534 55.312 55.803 0.071 0.000 0.945 341 Q CB 0.419 29.184 28.738 0.045 0.000 1.122 341 Q HN 0.650 nan 8.270 nan 0.000 0.508 342 Y N 0.399 120.710 120.300 0.018 0.000 2.757 342 Y HA 0.153 4.702 4.550 -0.001 0.000 0.344 342 Y C 0.157 176.063 175.900 0.011 0.000 1.263 342 Y CA 0.617 58.724 58.100 0.012 0.000 1.493 342 Y CB 0.391 38.860 38.460 0.014 0.000 1.342 342 Y HN -0.072 nan 8.280 nan 0.000 0.627 343 V N 0.000 119.527 119.914 -0.646 0.000 2.409 343 V HA 0.000 4.119 4.120 -0.001 0.000 0.244 343 V CA 0.000 62.104 62.300 -0.326 0.000 1.235 343 V CB 0.000 31.741 31.823 -0.137 0.000 1.184 343 V HN 0.000 nan 8.190 nan 0.000 0.556