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 1yyk_1_B DATA FIRST_RESID 1 DATA SEQUENCE MKMLEQLEKK LGYTFKDKSL LEKALTHVSY SKKEHYETLE FLGDALVNFF DATA SEQUENCE IVDLLVQYSP NKREGFLSPL KAYLISEEFF NLLAQKLELH KFIRIKRGKI DATA SEQUENCE NETIIGDVFE ALWAAVYIDS GRDANFTREL FYKLFKEDIL SAIKEGRVKK DATA SEQUENCE DYKTILQEIT QKRWKERPEY RLISVEGPHH KKKFIVEAKI KEYRTLGEGK DATA SEQUENCE SKKEAEQRAA EELIKLLEES E VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.315 176.300 0.025 0.000 1.140 1 M CA 0.000 55.310 55.300 0.016 0.000 0.988 1 M CB 0.000 32.609 32.600 0.016 0.000 1.302 2 K N 2.333 122.751 120.400 0.031 0.000 2.211 2 K HA -0.086 4.233 4.320 -0.001 0.000 0.204 2 K C 1.195 177.835 176.600 0.067 0.000 1.047 2 K CA 1.341 57.651 56.287 0.038 0.000 0.935 2 K CB -0.048 32.470 32.500 0.030 0.000 0.728 2 K HN 0.649 nan 8.250 nan 0.000 0.452 3 M N 0.507 120.158 119.600 0.085 0.000 2.248 3 M HA 0.035 4.514 4.480 -0.001 0.000 0.265 3 M C 2.280 178.702 176.300 0.205 0.000 1.079 3 M CA 1.061 56.468 55.300 0.178 0.000 1.150 3 M CB -0.808 31.890 32.600 0.162 0.000 1.366 3 M HN 0.050 nan 8.290 nan 0.000 0.433 4 L N 0.040 121.308 121.223 0.075 0.000 2.083 4 L HA -0.202 4.137 4.340 -0.001 0.000 0.209 4 L C 2.483 179.328 176.870 -0.042 0.000 1.083 4 L CA 0.988 55.810 54.840 -0.029 0.000 0.752 4 L CB -0.815 41.203 42.059 -0.067 0.000 0.899 4 L HN 0.271 nan 8.230 nan 0.000 0.433 5 E N 0.329 120.533 120.200 0.006 0.000 2.085 5 E HA -0.247 4.102 4.350 -0.001 0.000 0.194 5 E C 2.141 178.747 176.600 0.010 0.000 0.994 5 E CA 1.231 57.635 56.400 0.006 0.000 0.801 5 E CB -0.308 29.403 29.700 0.019 0.000 0.743 5 E HN 0.578 nan 8.360 nan 0.000 0.453 6 Q N 0.124 119.959 119.800 0.060 0.000 2.061 6 Q HA -0.150 4.189 4.340 -0.001 0.000 0.204 6 Q C 2.302 178.274 176.000 -0.045 0.000 0.984 6 Q CA 1.119 56.977 55.803 0.092 0.000 0.846 6 Q CB -0.248 28.656 28.738 0.276 0.000 0.902 6 Q HN 0.128 nan 8.270 nan 0.000 0.421 7 L N 1.273 122.325 121.223 -0.285 0.000 2.079 7 L HA -0.195 4.144 4.340 -0.001 0.000 0.210 7 L C 1.750 178.469 176.870 -0.251 0.000 1.081 7 L CA 1.821 56.296 54.840 -0.608 0.000 0.752 7 L CB -0.255 41.232 42.059 -0.954 0.000 0.896 7 L HN 0.181 nan 8.230 nan 0.000 0.433 8 E N -0.905 119.222 120.200 -0.122 0.000 2.106 8 E HA -0.213 4.136 4.350 -0.001 0.000 0.192 8 E C 2.014 178.616 176.600 0.004 0.000 0.984 8 E CA 0.674 57.076 56.400 0.004 0.000 0.806 8 E CB -0.163 29.558 29.700 0.036 0.000 0.750 8 E HN 0.261 nan 8.360 nan 0.000 0.458 9 K N 1.789 122.180 120.400 -0.014 0.000 2.103 9 K HA -0.177 4.142 4.320 -0.001 0.000 0.207 9 K C 1.710 178.308 176.600 -0.004 0.000 1.048 9 K CA 1.400 57.687 56.287 0.001 0.000 0.930 9 K CB 0.027 32.533 32.500 0.010 0.000 0.716 9 K HN -0.006 nan 8.250 nan 0.000 0.444 10 K N 0.100 120.484 120.400 -0.026 0.000 2.155 10 K HA 0.014 4.333 4.320 -0.001 0.000 0.203 10 K C 2.150 178.732 176.600 -0.030 0.000 1.052 10 K CA 0.808 57.078 56.287 -0.027 0.000 0.948 10 K CB 0.032 32.507 32.500 -0.042 0.000 0.728 10 K HN 0.080 nan 8.250 nan 0.000 0.448 11 L N -0.593 120.617 121.223 -0.021 0.000 2.270 11 L HA 0.074 4.414 4.340 -0.001 0.000 0.210 11 L C 1.087 177.985 176.870 0.047 0.000 1.104 11 L CA 0.604 55.446 54.840 0.003 0.000 0.804 11 L CB -0.217 41.847 42.059 0.008 0.000 0.937 11 L HN 0.447 nan 8.230 nan 0.000 0.450 12 G N -0.475 108.362 108.800 0.062 0.000 2.182 12 G HA2 -0.333 3.626 3.960 -0.001 0.000 0.248 12 G HA3 -0.333 3.626 3.960 -0.001 0.000 0.248 12 G C -0.384 174.627 174.900 0.184 0.000 1.042 12 G CA 0.065 45.213 45.100 0.081 0.000 0.775 12 G HN 0.303 nan 8.290 nan 0.000 0.501 13 Y N 0.065 120.382 120.300 0.027 0.000 2.482 13 Y HA 0.592 5.142 4.550 -0.001 0.000 0.334 13 Y C -0.386 175.539 175.900 0.042 0.000 1.091 13 Y CA -0.498 57.623 58.100 0.034 0.000 1.027 13 Y CB 1.652 40.110 38.460 -0.002 0.000 1.306 13 Y HN 0.176 nan 8.280 nan 0.000 0.446 14 T N 6.940 121.076 114.554 -0.696 0.000 2.770 14 T HA 0.409 4.758 4.350 -0.001 0.000 0.283 14 T C -0.858 173.413 174.700 -0.715 0.000 0.988 14 T CA -0.345 61.493 62.100 -0.436 0.000 0.957 14 T CB 0.062 68.781 68.868 -0.249 0.000 0.930 14 T HN 0.344 nan 8.240 nan 0.000 0.443 15 F N 2.551 122.260 119.950 -0.402 0.000 2.538 15 F HA 0.210 4.736 4.527 -0.001 0.000 0.371 15 F C 1.765 177.471 175.800 -0.156 0.000 1.087 15 F CA -0.396 57.481 58.000 -0.206 0.000 1.250 15 F CB 0.682 39.665 39.000 -0.028 0.000 1.110 15 F HN 0.506 nan 8.300 nan 0.000 0.570 16 K N 0.698 121.089 120.400 -0.016 0.000 2.486 16 K HA -0.035 4.284 4.320 -0.001 0.000 0.194 16 K C -0.255 176.376 176.600 0.052 0.000 1.033 16 K CA 0.655 56.934 56.287 -0.013 0.000 1.004 16 K CB 0.021 32.498 32.500 -0.037 0.000 0.798 16 K HN 0.478 nan 8.250 nan 0.000 0.495 17 D N 0.354 120.837 120.400 0.138 0.000 2.328 17 D HA 0.085 4.724 4.640 -0.001 0.000 0.243 17 D C 0.424 176.809 176.300 0.141 0.000 1.324 17 D CA -0.268 53.804 54.000 0.121 0.000 0.966 17 D CB 0.680 41.547 40.800 0.111 0.000 1.324 17 D HN -0.298 nan 8.370 nan 0.000 0.549 18 K N 0.834 121.276 120.400 0.070 0.000 2.281 18 K HA -0.105 4.214 4.320 -0.001 0.000 0.203 18 K C 1.771 178.348 176.600 -0.039 0.000 1.046 18 K CA 1.076 57.360 56.287 -0.005 0.000 0.938 18 K CB -0.519 31.973 32.500 -0.014 0.000 0.737 18 K HN 0.487 nan 8.250 nan 0.000 0.458 19 S N 0.727 116.429 115.700 0.003 0.000 2.428 19 S HA -0.078 4.391 4.470 -0.001 0.000 0.230 19 S C 1.954 176.553 174.600 -0.001 0.000 1.014 19 S CA 0.508 58.708 58.200 0.000 0.000 0.957 19 S CB -0.245 62.966 63.200 0.019 0.000 0.784 19 S HN 0.166 nan 8.310 nan 0.000 0.499 20 L N 1.133 122.374 121.223 0.030 0.000 2.095 20 L HA 0.243 4.583 4.340 -0.001 0.000 0.204 20 L C 2.268 179.116 176.870 -0.036 0.000 1.080 20 L CA 1.237 56.113 54.840 0.060 0.000 0.759 20 L CB -0.731 41.433 42.059 0.174 0.000 0.914 20 L HN 0.377 nan 8.230 nan 0.000 0.439 21 L N -0.293 120.780 121.223 -0.249 0.000 2.027 21 L HA -0.219 4.120 4.340 -0.001 0.000 0.206 21 L C 2.321 178.991 176.870 -0.333 0.000 1.074 21 L CA 2.215 56.656 54.840 -0.666 0.000 0.745 21 L CB -0.811 40.442 42.059 -1.343 0.000 0.898 21 L HN 0.544 nan 8.230 nan 0.000 0.433 22 E N 0.171 120.243 120.200 -0.213 0.000 2.110 22 E HA -0.317 4.032 4.350 -0.001 0.000 0.193 22 E C 2.213 178.778 176.600 -0.058 0.000 0.988 22 E CA 1.578 57.905 56.400 -0.121 0.000 0.804 22 E CB 0.004 29.657 29.700 -0.079 0.000 0.745 22 E HN 0.472 nan 8.360 nan 0.000 0.458 23 K N 0.204 120.586 120.400 -0.029 0.000 2.057 23 K HA -0.130 4.190 4.320 -0.001 0.000 0.207 23 K C 1.946 178.592 176.600 0.077 0.000 1.049 23 K CA 1.367 57.670 56.287 0.027 0.000 0.931 23 K CB -0.243 32.275 32.500 0.030 0.000 0.714 23 K HN 0.155 nan 8.250 nan 0.000 0.440 24 A N 0.663 123.509 122.820 0.043 0.000 2.019 24 A HA -0.058 4.261 4.320 -0.001 0.000 0.219 24 A C 1.944 179.579 177.584 0.085 0.000 1.164 24 A CA 1.173 53.256 52.037 0.078 0.000 0.644 24 A CB -0.422 18.573 19.000 -0.009 0.000 0.805 24 A HN 0.358 nan 8.150 nan 0.000 0.449 25 L N -0.683 120.561 121.223 0.035 0.000 2.477 25 L HA 0.044 4.383 4.340 -0.001 0.000 0.220 25 L C 0.255 177.196 176.870 0.119 0.000 1.106 25 L CA 0.132 54.998 54.840 0.044 0.000 0.851 25 L CB -0.161 41.885 42.059 -0.021 0.000 0.994 25 L HN 0.129 nan 8.230 nan 0.000 0.462 26 T N 0.137 114.773 114.554 0.136 0.000 2.780 26 T HA 0.118 4.468 4.350 -0.001 0.000 0.294 26 T C -0.052 174.826 174.700 0.297 0.000 0.949 26 T CA -0.218 61.952 62.100 0.115 0.000 1.074 26 T CB 0.668 69.557 68.868 0.035 0.000 0.910 26 T HN 0.102 nan 8.240 nan 0.000 0.501 27 H N 2.546 121.732 119.070 0.193 0.000 2.505 27 H HA 0.225 4.780 4.556 -0.001 0.000 0.355 27 H C 1.211 176.534 175.328 -0.008 0.000 1.179 27 H CA -0.553 55.575 56.048 0.134 0.000 1.343 27 H CB 1.345 31.239 29.762 0.221 0.000 1.501 27 H HN 0.432 nan 8.280 nan 0.000 0.569 28 V N 3.337 122.695 119.914 -0.926 0.000 2.688 28 V HA -0.212 3.908 4.120 -0.001 0.000 0.256 28 V C 1.914 177.807 176.094 -0.334 0.000 1.084 28 V CA 2.434 64.236 62.300 -0.829 0.000 1.103 28 V CB -0.690 30.474 31.823 -1.098 0.000 0.688 28 V HN 0.807 nan 8.190 nan 0.000 0.480 29 S N -2.218 113.497 115.700 0.025 0.000 2.650 29 S HA -0.021 4.448 4.470 -0.001 0.000 0.219 29 S C 1.354 176.072 174.600 0.197 0.000 0.960 29 S CA 0.718 59.040 58.200 0.204 0.000 0.925 29 S CB -0.267 63.157 63.200 0.374 0.000 0.775 29 S HN 0.757 nan 8.310 nan 0.000 0.525 30 Y N 0.904 121.238 120.300 0.057 0.000 2.589 30 Y HA 0.467 5.016 4.550 -0.001 0.000 0.271 30 Y C 0.542 176.453 175.900 0.018 0.000 1.107 30 Y CA -0.031 58.101 58.100 0.053 0.000 1.273 30 Y CB 0.889 39.405 38.460 0.092 0.000 1.266 30 Y HN 0.367 nan 8.280 nan 0.000 0.504 31 S N 0.362 116.176 115.700 0.189 0.000 2.706 31 S HA 0.212 4.681 4.470 -0.001 0.000 0.270 31 S C -0.023 174.588 174.600 0.017 0.000 1.163 31 S CA -0.738 57.531 58.200 0.114 0.000 1.042 31 S CB 0.988 64.297 63.200 0.181 0.000 1.079 31 S HN 0.307 nan 8.310 nan 0.000 0.474 32 K N 3.191 123.575 120.400 -0.027 0.000 2.515 32 K HA 0.119 4.439 4.320 -0.001 0.000 0.196 32 K C 1.454 178.078 176.600 0.040 0.000 1.038 32 K CA 0.906 57.144 56.287 -0.081 0.000 0.967 32 K CB 0.100 32.561 32.500 -0.065 0.000 0.780 32 K HN 0.489 nan 8.250 nan 0.000 0.483 33 K N -0.235 120.218 120.400 0.089 0.000 2.214 33 K HA 0.058 4.377 4.320 -0.001 0.000 0.201 33 K C -0.090 176.592 176.600 0.136 0.000 1.049 33 K CA 0.522 56.871 56.287 0.104 0.000 0.978 33 K CB 0.619 33.154 32.500 0.058 0.000 0.842 33 K HN -0.055 nan 8.250 nan 0.000 0.474 34 E N 1.882 122.171 120.200 0.147 0.000 2.346 34 E HA 0.111 4.460 4.350 -0.001 0.000 0.239 34 E C -1.063 175.619 176.600 0.136 0.000 0.943 34 E CA -0.241 56.216 56.400 0.095 0.000 0.751 34 E CB 0.956 30.692 29.700 0.059 0.000 1.241 34 E HN 0.339 nan 8.360 nan 0.000 0.423 35 H N 0.283 119.323 119.070 -0.051 0.000 2.797 35 H HA 0.121 4.676 4.556 -0.001 0.000 0.372 35 H C 0.746 176.027 175.328 -0.078 0.000 1.168 35 H CA -0.870 55.115 56.048 -0.106 0.000 1.163 35 H CB 0.373 29.976 29.762 -0.266 0.000 1.778 35 H HN 0.334 nan 8.280 nan 0.000 0.551 36 Y N 0.312 120.649 120.300 0.062 0.000 2.538 36 Y HA -0.208 4.341 4.550 -0.002 0.000 0.287 36 Y C 1.987 177.892 175.900 0.008 0.000 1.157 36 Y CA 1.327 59.445 58.100 0.030 0.000 1.338 36 Y CB -0.651 37.858 38.460 0.083 0.000 0.970 36 Y HN 0.834 nan 8.280 nan 0.000 0.564 37 E N 0.827 120.931 120.200 -0.160 0.000 2.082 37 E HA -0.302 4.047 4.350 -0.001 0.000 0.215 37 E C 1.816 178.464 176.600 0.080 0.000 1.048 37 E CA 2.952 59.335 56.400 -0.028 0.000 0.869 37 E CB -0.436 29.147 29.700 -0.195 0.000 0.773 37 E HN 0.572 nan 8.360 nan 0.000 0.466 38 T N 1.094 115.622 114.554 -0.043 0.000 2.746 38 T HA -0.124 4.225 4.350 -0.001 0.000 0.267 38 T C 1.896 176.681 174.700 0.142 0.000 1.039 38 T CA 1.436 63.551 62.100 0.024 0.000 1.142 38 T CB -0.197 68.639 68.868 -0.052 0.000 0.866 38 T HN 0.172 nan 8.240 nan 0.000 0.444 39 L N 0.869 122.173 121.223 0.134 0.000 2.093 39 L HA -0.041 4.298 4.340 -0.001 0.000 0.208 39 L C 2.908 179.886 176.870 0.180 0.000 1.085 39 L CA 1.028 55.961 54.840 0.154 0.000 0.755 39 L CB -0.542 41.599 42.059 0.138 0.000 0.904 39 L HN 0.197 nan 8.230 nan 0.000 0.435 40 E N 0.723 121.067 120.200 0.239 0.000 2.097 40 E HA -0.296 4.053 4.350 -0.001 0.000 0.196 40 E C 2.141 178.862 176.600 0.201 0.000 1.000 40 E CA 1.723 58.264 56.400 0.236 0.000 0.804 40 E CB -0.243 29.684 29.700 0.379 0.000 0.740 40 E HN 0.400 nan 8.360 nan 0.000 0.454 41 F N 0.808 120.810 119.950 0.086 0.000 2.095 41 F HA -0.218 4.308 4.527 -0.002 0.000 0.298 41 F C 2.342 178.155 175.800 0.021 0.000 1.104 41 F CA 1.510 59.541 58.000 0.051 0.000 1.232 41 F CB -0.380 38.642 39.000 0.036 0.000 0.987 41 F HN 0.145 nan 8.300 nan 0.000 0.475 42 L N 0.293 121.621 121.223 0.175 0.000 2.093 42 L HA 0.093 4.432 4.340 -0.001 0.000 0.208 42 L C 2.414 179.237 176.870 -0.080 0.000 1.085 42 L CA 2.123 56.991 54.840 0.047 0.000 0.755 42 L CB -1.568 40.559 42.059 0.113 0.000 0.904 42 L HN 0.162 nan 8.230 nan 0.000 0.435 43 G N -1.018 107.766 108.800 -0.028 0.000 2.422 43 G HA2 -0.350 3.609 3.960 -0.001 0.000 0.218 43 G HA3 -0.350 3.609 3.960 -0.001 0.000 0.218 43 G C 1.299 176.124 174.900 -0.125 0.000 1.146 43 G CA 0.902 45.957 45.100 -0.074 0.000 0.769 43 G HN 0.497 nan 8.290 nan 0.000 0.547 44 D N 1.065 121.412 120.400 -0.088 0.000 2.106 44 D HA -0.077 4.562 4.640 -0.001 0.000 0.191 44 D C 2.687 178.890 176.300 -0.161 0.000 0.997 44 D CA 1.792 55.743 54.000 -0.082 0.000 0.834 44 D CB -0.443 40.269 40.800 -0.147 0.000 0.956 44 D HN 0.235 nan 8.370 nan 0.000 0.448 45 A N -0.445 122.230 122.820 -0.242 0.000 1.969 45 A HA -0.056 4.263 4.320 -0.001 0.000 0.218 45 A C 2.184 179.590 177.584 -0.296 0.000 1.169 45 A CA 1.265 53.157 52.037 -0.242 0.000 0.635 45 A CB -0.761 18.090 19.000 -0.249 0.000 0.810 45 A HN 0.388 nan 8.150 nan 0.000 0.445 46 L N -0.264 120.719 121.223 -0.401 0.000 1.973 46 L HA -0.078 4.261 4.340 -0.001 0.000 0.208 46 L C 2.420 178.704 176.870 -0.976 0.000 1.073 46 L CA 1.920 56.348 54.840 -0.687 0.000 0.746 46 L CB -0.514 41.135 42.059 -0.683 0.000 0.891 46 L HN 0.141 nan 8.230 nan 0.000 0.433 47 V N 0.474 119.941 119.914 -0.745 0.000 2.392 47 V HA -0.311 3.809 4.120 -0.001 0.000 0.249 47 V C 2.393 178.250 176.094 -0.396 0.000 1.059 47 V CA 1.872 63.730 62.300 -0.737 0.000 1.051 47 V CB -1.172 30.366 31.823 -0.475 0.000 0.658 47 V HN 0.644 nan 8.190 nan 0.000 0.455 48 N N 0.426 119.006 118.700 -0.200 0.000 2.069 48 N HA -0.257 4.482 4.740 -0.001 0.000 0.191 48 N C 1.702 177.189 175.510 -0.038 0.000 1.031 48 N CA 2.052 55.073 53.050 -0.047 0.000 0.852 48 N CB -0.400 38.065 38.487 -0.037 0.000 1.018 48 N HN 0.435 nan 8.380 nan 0.000 0.423 49 F N 0.300 120.089 119.950 -0.269 0.000 2.102 49 F HA -0.090 4.436 4.527 -0.002 0.000 0.298 49 F C 1.694 177.480 175.800 -0.023 0.000 1.105 49 F CA 1.233 59.125 58.000 -0.179 0.000 1.239 49 F CB -0.763 38.075 39.000 -0.270 0.000 0.991 49 F HN -0.017 nan 8.300 nan 0.000 0.474 50 F N 0.905 120.528 119.950 -0.545 0.000 2.091 50 F HA -0.219 4.307 4.527 -0.001 0.000 0.299 50 F C 2.499 178.189 175.800 -0.184 0.000 1.103 50 F CA 1.327 58.962 58.000 -0.609 0.000 1.228 50 F CB -1.559 36.879 39.000 -0.937 0.000 0.984 50 F HN 0.035 nan 8.300 nan 0.000 0.477 51 I N -0.892 119.736 120.570 0.098 0.000 2.252 51 I HA -0.221 3.948 4.170 -0.001 0.000 0.245 51 I C 2.286 178.475 176.117 0.120 0.000 1.102 51 I CA 0.744 62.163 61.300 0.198 0.000 1.385 51 I CB -0.603 37.533 38.000 0.227 0.000 1.064 51 I HN -0.110 nan 8.210 nan 0.000 0.414 52 V N 0.874 120.823 119.914 0.059 0.000 2.490 52 V HA -0.310 3.809 4.120 -0.001 0.000 0.250 52 V C 2.113 178.230 176.094 0.038 0.000 1.061 52 V CA 2.285 64.619 62.300 0.057 0.000 1.064 52 V CB -0.645 31.224 31.823 0.075 0.000 0.670 52 V HN 0.463 nan 8.190 nan 0.000 0.461 53 D N -0.628 119.754 120.400 -0.031 0.000 2.183 53 D HA -0.121 4.518 4.640 -0.001 0.000 0.203 53 D C 1.850 178.154 176.300 0.007 0.000 0.969 53 D CA 0.684 54.660 54.000 -0.040 0.000 0.842 53 D CB 0.025 40.705 40.800 -0.200 0.000 0.957 53 D HN 0.264 nan 8.370 nan 0.000 0.484 54 L N 0.289 121.549 121.223 0.063 0.000 2.109 54 L HA 0.080 4.419 4.340 -0.001 0.000 0.207 54 L C 2.163 179.118 176.870 0.141 0.000 1.086 54 L CA 0.975 55.867 54.840 0.087 0.000 0.760 54 L CB -0.522 41.596 42.059 0.098 0.000 0.910 54 L HN 0.209 nan 8.230 nan 0.000 0.437 55 L N -0.751 120.536 121.223 0.108 0.000 1.994 55 L HA -0.187 4.153 4.340 -0.001 0.000 0.208 55 L C 2.367 179.283 176.870 0.077 0.000 1.071 55 L CA 1.829 56.729 54.840 0.100 0.000 0.745 55 L CB -0.249 41.856 42.059 0.076 0.000 0.892 55 L HN 0.288 nan 8.230 nan 0.000 0.431 56 V N -3.281 116.660 119.914 0.045 0.000 3.186 56 V HA -0.214 3.905 4.120 -0.001 0.000 0.270 56 V C 1.848 177.919 176.094 -0.038 0.000 1.149 56 V CA 1.321 63.635 62.300 0.023 0.000 1.160 56 V CB -0.618 31.220 31.823 0.025 0.000 0.758 56 V HN 0.566 nan 8.190 nan 0.000 0.516 57 Q N -1.157 118.581 119.800 -0.103 0.000 2.324 57 Q HA 0.160 4.499 4.340 -0.001 0.000 0.207 57 Q C 1.400 177.136 176.000 -0.439 0.000 0.928 57 Q CA 1.025 56.639 55.803 -0.314 0.000 0.890 57 Q CB 0.173 28.610 28.738 -0.502 0.000 1.001 57 Q HN 0.763 nan 8.270 nan 0.000 0.517 58 Y N -0.123 120.170 120.300 -0.012 0.000 2.507 58 Y HA 0.249 4.798 4.550 -0.002 0.000 0.254 58 Y C 0.514 176.430 175.900 0.027 0.000 1.171 58 Y CA -0.323 57.773 58.100 -0.006 0.000 1.238 58 Y CB 0.997 39.442 38.460 -0.025 0.000 1.148 58 Y HN -0.143 nan 8.280 nan 0.000 0.525 59 S N 2.658 118.446 115.700 0.147 0.000 2.523 59 S HA 0.142 4.611 4.470 -0.001 0.000 0.275 59 S C -1.207 173.462 174.600 0.115 0.000 1.281 59 S CA -1.474 56.842 58.200 0.193 0.000 1.050 59 S CB 0.870 64.221 63.200 0.251 0.000 0.937 59 S HN 0.098 nan 8.310 nan 0.000 0.492 60 P HA -0.082 nan 4.420 nan 0.000 0.222 60 P C -0.079 177.094 177.300 -0.210 0.000 1.147 60 P CA 0.814 63.882 63.100 -0.054 0.000 0.790 60 P CB -0.048 31.620 31.700 -0.053 0.000 0.780 61 N N 0.071 118.568 118.700 -0.338 0.000 2.352 61 N HA 0.102 4.842 4.740 -0.001 0.000 0.291 61 N C 0.556 176.024 175.510 -0.069 0.000 1.040 61 N CA -0.378 52.402 53.050 -0.449 0.000 0.864 61 N CB 1.556 39.293 38.487 -1.251 0.000 1.440 61 N HN -0.312 nan 8.380 nan 0.000 0.483 62 K N 1.877 122.257 120.400 -0.034 0.000 2.393 62 K HA 0.180 4.500 4.320 -0.001 0.000 0.193 62 K C 0.441 177.082 176.600 0.069 0.000 1.026 62 K CA 0.040 56.353 56.287 0.042 0.000 1.064 62 K CB 0.362 32.867 32.500 0.008 0.000 0.833 62 K HN 0.460 nan 8.250 nan 0.000 0.521 63 R N 1.703 122.239 120.500 0.061 0.000 2.734 63 R HA -0.023 4.316 4.340 -0.001 0.000 0.266 63 R C 1.428 177.798 176.300 0.117 0.000 1.044 63 R CA -0.033 56.111 56.100 0.074 0.000 1.128 63 R CB 0.455 30.789 30.300 0.056 0.000 1.010 63 R HN 0.136 nan 8.270 nan 0.000 0.461 64 E N 2.254 122.501 120.200 0.079 0.000 2.077 64 E HA -0.163 4.186 4.350 -0.001 0.000 0.193 64 E C 1.784 178.428 176.600 0.073 0.000 0.989 64 E CA 1.828 58.269 56.400 0.068 0.000 0.800 64 E CB -0.183 29.544 29.700 0.045 0.000 0.746 64 E HN 0.873 nan 8.360 nan 0.000 0.452 65 G N 0.308 109.157 108.800 0.081 0.000 2.469 65 G HA2 -0.291 3.668 3.960 -0.001 0.000 0.220 65 G HA3 -0.291 3.668 3.960 -0.001 0.000 0.220 65 G C 1.454 176.417 174.900 0.105 0.000 1.136 65 G CA 0.865 46.011 45.100 0.078 0.000 0.759 65 G HN 0.371 nan 8.290 nan 0.000 0.562 66 F N 0.860 120.806 119.950 -0.005 0.000 2.149 66 F HA 0.217 4.743 4.527 -0.002 0.000 0.294 66 F C 2.475 178.270 175.800 -0.007 0.000 1.095 66 F CA 0.788 58.782 58.000 -0.009 0.000 1.276 66 F CB -0.180 38.814 39.000 -0.009 0.000 1.023 66 F HN 0.017 nan 8.300 nan 0.000 0.480 67 L N -0.576 120.693 121.223 0.076 0.000 2.083 67 L HA -0.216 4.123 4.340 -0.001 0.000 0.209 67 L C 2.490 179.315 176.870 -0.075 0.000 1.083 67 L CA 1.221 56.051 54.840 -0.017 0.000 0.752 67 L CB -1.023 41.083 42.059 0.079 0.000 0.899 67 L HN 0.095 nan 8.230 nan 0.000 0.433 68 S N 0.172 115.845 115.700 -0.044 0.000 2.359 68 S HA -0.153 4.316 4.470 -0.001 0.000 0.222 68 S C -0.234 174.321 174.600 -0.076 0.000 1.038 68 S CA 1.812 59.986 58.200 -0.042 0.000 1.051 68 S CB -1.293 61.895 63.200 -0.021 0.000 0.944 68 S HN 0.287 nan 8.310 nan 0.000 0.433 69 P HA -0.091 nan 4.420 nan 0.000 0.215 69 P C 1.418 178.641 177.300 -0.128 0.000 1.157 69 P CA 0.999 64.020 63.100 -0.131 0.000 0.874 69 P CB -0.154 31.438 31.700 -0.180 0.000 0.790 70 L N -0.577 120.530 121.223 -0.193 0.000 2.079 70 L HA -0.203 4.136 4.340 -0.001 0.000 0.210 70 L C 2.600 179.443 176.870 -0.045 0.000 1.081 70 L CA 1.620 56.371 54.840 -0.147 0.000 0.752 70 L CB -0.814 41.118 42.059 -0.212 0.000 0.896 70 L HN -0.003 nan 8.230 nan 0.000 0.433 71 K N 0.623 120.996 120.400 -0.044 0.000 2.057 71 K HA -0.186 4.133 4.320 -0.001 0.000 0.207 71 K C 2.186 178.775 176.600 -0.018 0.000 1.049 71 K CA 1.310 57.591 56.287 -0.010 0.000 0.931 71 K CB -0.108 32.389 32.500 -0.003 0.000 0.714 71 K HN 0.242 nan 8.250 nan 0.000 0.440 72 A N 0.508 123.311 122.820 -0.028 0.000 1.948 72 A HA -0.230 4.089 4.320 -0.001 0.000 0.220 72 A C 2.067 179.624 177.584 -0.046 0.000 1.177 72 A CA 1.694 53.707 52.037 -0.040 0.000 0.636 72 A CB -0.857 18.119 19.000 -0.040 0.000 0.815 72 A HN 0.654 nan 8.150 nan 0.000 0.449 73 Y N 0.056 120.279 120.300 -0.129 0.000 2.206 73 Y HA 0.006 4.555 4.550 -0.001 0.000 0.292 73 Y C 1.918 177.727 175.900 -0.151 0.000 1.123 73 Y CA 1.531 59.543 58.100 -0.147 0.000 1.142 73 Y CB -0.287 38.057 38.460 -0.195 0.000 1.006 73 Y HN 0.175 nan 8.280 nan 0.000 0.518 74 L N 0.754 121.867 121.223 -0.183 0.000 2.127 74 L HA -0.185 4.154 4.340 -0.001 0.000 0.211 74 L C 2.040 179.003 176.870 0.156 0.000 1.089 74 L CA 1.766 56.488 54.840 -0.197 0.000 0.757 74 L CB -0.583 41.460 42.059 -0.027 0.000 0.899 74 L HN 0.475 nan 8.230 nan 0.000 0.434 75 I N -3.280 117.301 120.570 0.018 0.000 3.861 75 I HA 0.174 4.343 4.170 -0.001 0.000 0.329 75 I C 1.140 176.887 176.117 -0.616 0.000 1.321 75 I CA -0.464 60.791 61.300 -0.074 0.000 1.126 75 I CB -0.105 37.883 38.000 -0.021 0.000 1.018 75 I HN 0.081 nan 8.210 nan 0.000 0.407 76 S N 0.238 115.668 115.700 -0.450 0.000 2.614 76 S HA 0.147 4.616 4.470 -0.001 0.000 0.265 76 S C 1.089 175.380 174.600 -0.515 0.000 1.303 76 S CA -0.140 57.798 58.200 -0.437 0.000 1.000 76 S CB 1.743 64.762 63.200 -0.302 0.000 0.935 76 S HN 0.492 nan 8.310 nan 0.000 0.551 77 E N 0.642 120.645 120.200 -0.329 0.000 2.058 77 E HA -0.251 4.098 4.350 -0.001 0.000 0.194 77 E C 1.864 178.408 176.600 -0.094 0.000 0.997 77 E CA 1.554 57.838 56.400 -0.194 0.000 0.801 77 E CB -0.313 29.330 29.700 -0.095 0.000 0.746 77 E HN 0.890 nan 8.360 nan 0.000 0.450 78 E N -0.348 119.799 120.200 -0.088 0.000 2.035 78 E HA -0.258 4.092 4.350 -0.001 0.000 0.204 78 E C 1.978 178.570 176.600 -0.014 0.000 1.025 78 E CA 1.704 58.084 56.400 -0.035 0.000 0.835 78 E CB -0.368 29.322 29.700 -0.016 0.000 0.764 78 E HN 0.297 nan 8.360 nan 0.000 0.457 79 F N 0.382 120.167 119.950 -0.275 0.000 2.126 79 F HA -0.194 4.332 4.527 -0.001 0.000 0.299 79 F C 2.006 177.776 175.800 -0.049 0.000 1.096 79 F CA 1.268 59.130 58.000 -0.230 0.000 1.255 79 F CB -0.488 38.233 39.000 -0.465 0.000 0.997 79 F HN 0.096 nan 8.300 nan 0.000 0.479 80 F N 0.844 120.604 119.950 -0.316 0.000 2.202 80 F HA -0.236 4.291 4.527 -0.001 0.000 0.301 80 F C 2.436 177.879 175.800 -0.595 0.000 1.082 80 F CA 1.258 58.971 58.000 -0.478 0.000 1.313 80 F CB -1.414 37.491 39.000 -0.158 0.000 1.024 80 F HN 0.119 nan 8.300 nan 0.000 0.495 81 N N 0.118 118.726 118.700 -0.153 0.000 2.216 81 N HA -0.138 4.601 4.740 -0.001 0.000 0.183 81 N C 2.017 177.385 175.510 -0.236 0.000 1.017 81 N CA 0.841 53.794 53.050 -0.162 0.000 0.861 81 N CB -0.358 38.098 38.487 -0.052 0.000 0.986 81 N HN 0.214 nan 8.380 nan 0.000 0.428 82 L N 1.824 122.887 121.223 -0.267 0.000 2.042 82 L HA -0.084 4.256 4.340 -0.001 0.000 0.210 82 L C 1.984 178.625 176.870 -0.382 0.000 1.076 82 L CA 1.445 56.135 54.840 -0.249 0.000 0.749 82 L CB -0.715 41.228 42.059 -0.194 0.000 0.893 82 L HN 0.103 nan 8.230 nan 0.000 0.432 83 L N -0.643 120.142 121.223 -0.728 0.000 2.156 83 L HA -0.069 4.271 4.340 -0.001 0.000 0.208 83 L C 2.607 179.053 176.870 -0.707 0.000 1.095 83 L CA 0.898 55.197 54.840 -0.902 0.000 0.770 83 L CB -0.904 40.168 42.059 -1.645 0.000 0.914 83 L HN 0.378 nan 8.230 nan 0.000 0.439 84 A N -0.485 121.882 122.820 -0.755 0.000 2.014 84 A HA -0.221 4.098 4.320 -0.001 0.000 0.218 84 A C 2.245 179.771 177.584 -0.097 0.000 1.163 84 A CA 1.194 53.006 52.037 -0.376 0.000 0.652 84 A CB -0.389 18.437 19.000 -0.290 0.000 0.808 84 A HN 0.457 nan 8.150 nan 0.000 0.449 85 Q N -0.010 119.725 119.800 -0.107 0.000 2.291 85 Q HA -0.089 4.251 4.340 -0.001 0.000 0.205 85 Q C 1.390 177.406 176.000 0.025 0.000 0.970 85 Q CA 1.211 57.009 55.803 -0.009 0.000 0.876 85 Q CB -0.085 28.652 28.738 -0.002 0.000 0.935 85 Q HN 0.645 nan 8.270 nan 0.000 0.455 86 K N -0.254 120.170 120.400 0.041 0.000 2.504 86 K HA -0.008 4.311 4.320 -0.001 0.000 0.195 86 K C 1.098 177.760 176.600 0.103 0.000 1.036 86 K CA 0.470 56.811 56.287 0.091 0.000 0.984 86 K CB 0.360 32.961 32.500 0.168 0.000 0.788 86 K HN 0.288 nan 8.250 nan 0.000 0.488 87 L N -0.116 121.173 121.223 0.109 0.000 2.966 87 L HA 0.149 4.488 4.340 -0.001 0.000 0.262 87 L C -0.302 176.645 176.870 0.127 0.000 1.165 87 L CA -0.170 54.731 54.840 0.103 0.000 0.978 87 L CB 0.408 42.539 42.059 0.120 0.000 1.337 87 L HN 0.034 nan 8.230 nan 0.000 0.563 88 E N 0.465 120.691 120.200 0.043 0.000 2.637 88 E HA -0.235 4.114 4.350 -0.001 0.000 0.265 88 E C 1.205 177.688 176.600 -0.195 0.000 1.073 88 E CA 0.367 56.677 56.400 -0.150 0.000 0.778 88 E CB -1.901 27.775 29.700 -0.041 0.000 1.362 88 E HN 0.475 nan 8.360 nan 0.000 0.413 89 L N -0.064 121.149 121.223 -0.016 0.000 2.064 89 L HA -0.315 4.024 4.340 -0.001 0.000 0.216 89 L C 2.514 179.420 176.870 0.060 0.000 1.077 89 L CA 2.567 57.474 54.840 0.111 0.000 0.766 89 L CB -0.667 41.453 42.059 0.101 0.000 0.890 89 L HN 0.492 nan 8.230 nan 0.000 0.435 90 H N -0.837 118.304 119.070 0.119 0.000 2.390 90 H HA -0.238 4.318 4.556 -0.001 0.000 0.298 90 H C 2.096 177.428 175.328 0.008 0.000 1.106 90 H CA 1.713 57.794 56.048 0.054 0.000 1.297 90 H CB -0.551 29.223 29.762 0.020 0.000 1.375 90 H HN 0.240 nan 8.280 nan 0.000 0.509 91 K N 0.115 120.410 120.400 -0.175 0.000 2.097 91 K HA -0.102 4.218 4.320 -0.001 0.000 0.206 91 K C 0.742 177.116 176.600 -0.377 0.000 1.049 91 K CA 1.479 57.610 56.287 -0.259 0.000 0.933 91 K CB -0.069 32.058 32.500 -0.621 0.000 0.717 91 K HN 0.372 nan 8.250 nan 0.000 0.442 92 F N 0.706 120.625 119.950 -0.052 0.000 2.749 92 F HA 0.247 4.773 4.527 -0.001 0.000 0.300 92 F C 0.714 176.486 175.800 -0.046 0.000 1.103 92 F CA -0.319 57.651 58.000 -0.050 0.000 1.342 92 F CB 0.054 39.012 39.000 -0.071 0.000 1.098 92 F HN -0.173 nan 8.300 nan 0.000 0.586 93 I N 1.954 122.605 120.570 0.136 0.000 2.648 93 I HA 0.034 4.204 4.170 -0.001 0.000 0.284 93 I C 0.474 176.607 176.117 0.026 0.000 1.153 93 I CA 0.176 61.529 61.300 0.088 0.000 1.426 93 I CB 0.484 38.549 38.000 0.108 0.000 1.381 93 I HN -0.033 nan 8.210 nan 0.000 0.571 94 R N 7.382 127.848 120.500 -0.057 0.000 2.233 94 R HA 0.607 4.946 4.340 -0.001 0.000 0.334 94 R C -0.634 175.621 176.300 -0.074 0.000 1.037 94 R CA -0.352 55.573 56.100 -0.292 0.000 0.920 94 R CB 1.165 30.985 30.300 -0.801 0.000 1.137 94 R HN 0.596 nan 8.270 nan 0.000 0.492 95 I N 0.927 121.617 120.570 0.201 0.000 3.195 95 I HA 0.333 4.502 4.170 -0.001 0.000 0.313 95 I C -1.154 175.153 176.117 0.317 0.000 1.237 95 I CA -1.201 60.287 61.300 0.314 0.000 0.963 95 I CB 2.442 40.495 38.000 0.088 0.000 1.278 95 I HN 0.283 nan 8.210 nan 0.000 0.460 96 K N 3.233 123.755 120.400 0.203 0.000 2.298 96 K HA 0.310 4.629 4.320 -0.001 0.000 0.280 96 K C -0.443 176.187 176.600 0.051 0.000 1.032 96 K CA -0.177 56.169 56.287 0.098 0.000 0.958 96 K CB 0.697 33.233 32.500 0.060 0.000 0.978 96 K HN 0.440 nan 8.250 nan 0.000 0.472 97 R N 2.150 122.672 120.500 0.038 0.000 2.638 97 R HA 0.023 4.362 4.340 -0.001 0.000 0.268 97 R C 0.904 177.206 176.300 0.004 0.000 1.006 97 R CA 1.188 57.300 56.100 0.020 0.000 1.088 97 R CB 0.006 30.315 30.300 0.014 0.000 0.950 97 R HN 1.012 nan 8.270 nan 0.000 0.419 98 G N 1.563 110.360 108.800 -0.004 0.000 2.168 98 G HA2 -0.302 3.658 3.960 -0.001 0.000 0.263 98 G HA3 -0.302 3.658 3.960 -0.001 0.000 0.263 98 G C 0.682 175.572 174.900 -0.017 0.000 0.977 98 G CA 0.374 45.468 45.100 -0.010 0.000 0.659 98 G HN 0.564 nan 8.290 nan 0.000 0.533 99 K N -0.653 119.727 120.400 -0.033 0.000 2.360 99 K HA 0.328 4.648 4.320 -0.001 0.000 0.196 99 K C 1.301 177.848 176.600 -0.088 0.000 1.049 99 K CA -0.350 55.901 56.287 -0.059 0.000 1.049 99 K CB 0.816 33.264 32.500 -0.088 0.000 0.881 99 K HN 0.577 nan 8.250 nan 0.000 0.542 100 I N 2.963 123.493 120.570 -0.067 0.000 2.754 100 I HA -0.102 4.068 4.170 -0.001 0.000 0.285 100 I C -0.399 175.710 176.117 -0.014 0.000 1.166 100 I CA 0.237 61.511 61.300 -0.045 0.000 1.417 100 I CB 0.406 38.398 38.000 -0.012 0.000 1.382 100 I HN 0.285 nan 8.210 nan 0.000 0.588 101 N N 2.549 121.254 118.700 0.008 0.000 3.179 101 N HA 0.134 4.873 4.740 -0.001 0.000 0.250 101 N C -0.526 175.005 175.510 0.035 0.000 1.507 101 N CA -0.783 52.277 53.050 0.018 0.000 0.883 101 N CB 0.482 38.981 38.487 0.020 0.000 1.435 101 N HN 0.470 nan 8.380 nan 0.000 0.532 102 E N -0.818 119.400 120.200 0.030 0.000 2.204 102 E HA -0.095 4.254 4.350 -0.001 0.000 0.194 102 E C 0.557 177.186 176.600 0.048 0.000 0.989 102 E CA 1.645 58.066 56.400 0.034 0.000 0.824 102 E CB -0.231 29.481 29.700 0.020 0.000 0.756 102 E HN 0.635 nan 8.360 nan 0.000 0.477 103 T N 1.459 116.047 114.554 0.056 0.000 2.821 103 T HA -0.094 4.255 4.350 -0.001 0.000 0.267 103 T C 1.853 176.618 174.700 0.108 0.000 1.046 103 T CA 0.588 62.733 62.100 0.074 0.000 1.139 103 T CB 0.040 68.956 68.868 0.080 0.000 0.871 103 T HN 0.067 nan 8.240 nan 0.000 0.454 104 I N 1.241 121.881 120.570 0.116 0.000 2.163 104 I HA -0.056 4.113 4.170 -0.001 0.000 0.240 104 I C 2.387 178.540 176.117 0.061 0.000 1.081 104 I CA 1.111 62.498 61.300 0.145 0.000 1.353 104 I CB -1.273 36.814 38.000 0.146 0.000 1.054 104 I HN 0.267 nan 8.210 nan 0.000 0.407 105 I N 1.093 121.704 120.570 0.069 0.000 2.151 105 I HA -0.259 3.911 4.170 -0.001 0.000 0.243 105 I C 2.713 178.892 176.117 0.103 0.000 1.080 105 I CA 1.732 63.075 61.300 0.071 0.000 1.339 105 I CB -0.982 37.063 38.000 0.075 0.000 1.039 105 I HN 0.263 nan 8.210 nan 0.000 0.409 106 G N 0.494 109.370 108.800 0.126 0.000 2.440 106 G HA2 -0.253 3.706 3.960 -0.001 0.000 0.218 106 G HA3 -0.253 3.706 3.960 -0.001 0.000 0.218 106 G C 1.285 176.355 174.900 0.284 0.000 1.154 106 G CA 1.085 46.331 45.100 0.245 0.000 0.767 106 G HN 0.326 nan 8.290 nan 0.000 0.552 107 D N 0.319 120.791 120.400 0.120 0.000 2.123 107 D HA -0.106 4.533 4.640 -0.001 0.000 0.200 107 D C 2.982 179.179 176.300 -0.171 0.000 0.976 107 D CA 1.595 55.611 54.000 0.025 0.000 0.831 107 D CB -0.583 40.233 40.800 0.027 0.000 0.974 107 D HN 0.348 nan 8.370 nan 0.000 0.469 108 V N -0.440 119.265 119.914 -0.347 0.000 2.490 108 V HA -0.208 3.911 4.120 -0.001 0.000 0.250 108 V C 2.232 178.297 176.094 -0.048 0.000 1.061 108 V CA 1.167 63.266 62.300 -0.335 0.000 1.064 108 V CB -1.115 30.566 31.823 -0.236 0.000 0.670 108 V HN -0.034 nan 8.190 nan 0.000 0.461 109 F N 2.082 122.002 119.950 -0.051 0.000 2.134 109 F HA -0.046 4.480 4.527 -0.001 0.000 0.299 109 F C 2.339 178.219 175.800 0.135 0.000 1.097 109 F CA 2.218 60.241 58.000 0.037 0.000 1.264 109 F CB -0.325 38.685 39.000 0.018 0.000 1.001 109 F HN 0.231 nan 8.300 nan 0.000 0.479 110 E N 0.190 120.442 120.200 0.087 0.000 2.031 110 E HA -0.213 4.136 4.350 -0.001 0.000 0.193 110 E C 2.412 179.015 176.600 0.006 0.000 0.994 110 E CA 1.142 57.560 56.400 0.030 0.000 0.800 110 E CB -0.550 29.240 29.700 0.149 0.000 0.752 110 E HN 0.466 nan 8.360 nan 0.000 0.447 111 A N 2.268 125.094 122.820 0.010 0.000 1.908 111 A HA -0.187 4.132 4.320 -0.001 0.000 0.218 111 A C 2.196 179.776 177.584 -0.006 0.000 1.181 111 A CA 1.101 53.160 52.037 0.037 0.000 0.627 111 A CB -0.762 18.278 19.000 0.066 0.000 0.818 111 A HN 0.296 nan 8.150 nan 0.000 0.445 112 L N -1.212 119.946 121.223 -0.108 0.000 2.021 112 L HA -0.233 4.106 4.340 -0.001 0.000 0.215 112 L C 2.198 178.904 176.870 -0.274 0.000 1.074 112 L CA 2.539 57.239 54.840 -0.232 0.000 0.760 112 L CB -1.342 40.492 42.059 -0.376 0.000 0.889 112 L HN 0.675 nan 8.230 nan 0.000 0.433 113 W N -0.164 121.066 121.300 -0.117 0.000 2.467 113 W HA 0.009 4.668 4.660 -0.002 0.000 0.275 113 W C 2.658 179.186 176.519 0.015 0.000 1.239 113 W CA 1.069 58.376 57.345 -0.063 0.000 1.266 113 W CB -0.330 29.019 29.460 -0.184 0.000 1.112 113 W HN 0.296 nan 8.180 nan 0.000 0.576 114 A N 0.393 123.315 122.820 0.170 0.000 1.969 114 A HA 0.004 4.324 4.320 -0.001 0.000 0.218 114 A C 2.056 179.785 177.584 0.241 0.000 1.169 114 A CA 1.866 54.010 52.037 0.178 0.000 0.635 114 A CB -1.023 18.051 19.000 0.123 0.000 0.810 114 A HN 0.166 nan 8.150 nan 0.000 0.445 115 A N -0.282 122.658 122.820 0.200 0.000 1.858 115 A HA -0.008 4.311 4.320 -0.001 0.000 0.216 115 A C 2.207 179.956 177.584 0.275 0.000 1.190 115 A CA 1.799 54.002 52.037 0.276 0.000 0.617 115 A CB -1.086 18.108 19.000 0.323 0.000 0.827 115 A HN 0.401 nan 8.150 nan 0.000 0.443 116 V N -0.962 119.046 119.914 0.156 0.000 2.282 116 V HA -0.330 3.789 4.120 -0.001 0.000 0.249 116 V C 2.361 178.444 176.094 -0.018 0.000 1.057 116 V CA 2.348 64.531 62.300 -0.195 0.000 1.032 116 V CB -1.251 30.389 31.823 -0.305 0.000 0.645 116 V HN 0.689 nan 8.190 nan 0.000 0.447 117 Y N 0.757 121.087 120.300 0.050 0.000 2.014 117 Y HA -0.312 4.238 4.550 -0.001 0.000 0.272 117 Y C 2.309 178.247 175.900 0.063 0.000 1.164 117 Y CA 2.076 60.233 58.100 0.095 0.000 1.114 117 Y CB -0.502 38.025 38.460 0.112 0.000 0.961 117 Y HN 0.177 nan 8.280 nan 0.000 0.489 118 I N 0.060 120.622 120.570 -0.014 0.000 2.226 118 I HA -0.278 3.891 4.170 -0.001 0.000 0.245 118 I C 2.082 178.156 176.117 -0.072 0.000 1.100 118 I CA 1.999 63.230 61.300 -0.115 0.000 1.374 118 I CB -0.488 37.548 38.000 0.060 0.000 1.057 118 I HN 0.285 nan 8.210 nan 0.000 0.413 119 D N 0.316 120.720 120.400 0.006 0.000 2.269 119 D HA -0.136 4.503 4.640 -0.001 0.000 0.208 119 D C 1.967 178.260 176.300 -0.011 0.000 0.963 119 D CA 1.087 55.102 54.000 0.024 0.000 0.864 119 D CB 0.128 40.967 40.800 0.064 0.000 0.936 119 D HN 0.282 nan 8.370 nan 0.000 0.505 120 S N -1.261 114.402 115.700 -0.063 0.000 2.634 120 S HA 0.302 4.772 4.470 -0.001 0.000 0.221 120 S C 1.372 175.887 174.600 -0.140 0.000 0.952 120 S CA 0.151 58.292 58.200 -0.098 0.000 0.930 120 S CB 0.004 63.148 63.200 -0.093 0.000 0.780 120 S HN 0.372 nan 8.310 nan 0.000 0.498 121 G N 2.374 111.088 108.800 -0.144 0.000 2.291 121 G HA2 -0.273 3.686 3.960 -0.001 0.000 0.271 121 G HA3 -0.273 3.686 3.960 -0.001 0.000 0.271 121 G C 0.155 174.914 174.900 -0.235 0.000 1.099 121 G CA -0.256 44.752 45.100 -0.153 0.000 0.919 121 G HN 0.537 nan 8.290 nan 0.000 0.496 122 R N -0.919 119.314 120.500 -0.446 0.000 3.301 122 R HA -0.206 4.133 4.340 -0.001 0.000 0.249 122 R C 0.017 176.061 176.300 -0.425 0.000 0.964 122 R CA 1.205 56.769 56.100 -0.893 0.000 0.653 122 R CB -0.953 28.975 30.300 -0.620 0.000 1.043 122 R HN 0.569 nan 8.270 nan 0.000 0.454 123 D N -0.136 120.159 120.400 -0.176 0.000 2.441 123 D HA 0.298 4.937 4.640 -0.001 0.000 0.221 123 D C 1.076 177.559 176.300 0.305 0.000 1.156 123 D CA 0.536 54.584 54.000 0.080 0.000 0.896 123 D CB 0.956 41.803 40.800 0.078 0.000 1.028 123 D HN 0.299 nan 8.370 nan 0.000 0.509 124 A N 4.999 128.054 122.820 0.391 0.000 1.851 124 A HA -0.239 4.080 4.320 -0.001 0.000 0.216 124 A C 1.927 179.704 177.584 0.322 0.000 1.195 124 A CA 1.080 53.394 52.037 0.462 0.000 0.622 124 A CB -0.355 18.867 19.000 0.371 0.000 0.831 124 A HN 0.628 nan 8.150 nan 0.000 0.444 125 N N -0.834 118.011 118.700 0.241 0.000 2.091 125 N HA -0.209 4.530 4.740 -0.001 0.000 0.193 125 N C 1.518 177.098 175.510 0.117 0.000 1.021 125 N CA 1.849 54.997 53.050 0.164 0.000 0.862 125 N CB -0.678 37.899 38.487 0.150 0.000 1.018 125 N HN 0.567 nan 8.380 nan 0.000 0.429 126 F N 2.262 122.235 119.950 0.039 0.000 2.031 126 F HA -0.165 4.362 4.527 -0.000 0.000 0.295 126 F C 2.378 178.153 175.800 -0.042 0.000 1.133 126 F CA 1.562 59.561 58.000 -0.002 0.000 1.188 126 F CB -0.968 38.030 39.000 -0.002 0.000 0.974 126 F HN -0.073 nan 8.300 nan 0.000 0.473 127 T N 1.133 115.651 114.554 -0.061 0.000 2.653 127 T HA -0.304 4.045 4.350 -0.001 0.000 0.268 127 T C 2.135 176.545 174.700 -0.484 0.000 1.035 127 T CA 1.912 63.934 62.100 -0.131 0.000 1.154 127 T CB -0.503 68.573 68.868 0.345 0.000 0.862 127 T HN 0.276 nan 8.240 nan 0.000 0.441 128 R N 0.732 120.827 120.500 -0.674 0.000 2.083 128 R HA -0.142 4.197 4.340 -0.001 0.000 0.237 128 R C 2.327 178.001 176.300 -1.043 0.000 1.137 128 R CA 1.484 56.723 56.100 -1.435 0.000 0.951 128 R CB -0.084 29.691 30.300 -0.875 0.000 0.851 128 R HN 0.324 nan 8.270 nan 0.000 0.434 129 E N 0.647 120.525 120.200 -0.536 0.000 2.106 129 E HA -0.186 4.163 4.350 -0.001 0.000 0.192 129 E C 1.954 178.356 176.600 -0.330 0.000 0.984 129 E CA 0.688 56.910 56.400 -0.297 0.000 0.806 129 E CB -0.328 29.270 29.700 -0.170 0.000 0.750 129 E HN 0.247 nan 8.360 nan 0.000 0.458 130 L N 0.276 121.218 121.223 -0.468 0.000 2.046 130 L HA -0.128 4.211 4.340 -0.001 0.000 0.208 130 L C 2.245 178.975 176.870 -0.234 0.000 1.077 130 L CA 1.372 56.014 54.840 -0.329 0.000 0.747 130 L CB -0.642 41.189 42.059 -0.380 0.000 0.896 130 L HN 0.026 nan 8.230 nan 0.000 0.432 131 F N -1.127 118.445 119.950 -0.630 0.000 2.095 131 F HA -0.304 4.222 4.527 -0.002 0.000 0.298 131 F C 2.141 177.689 175.800 -0.420 0.000 1.104 131 F CA 1.752 59.239 58.000 -0.855 0.000 1.232 131 F CB -0.445 37.742 39.000 -1.355 0.000 0.987 131 F HN 0.135 nan 8.300 nan 0.000 0.475 132 Y N 0.641 120.794 120.300 -0.245 0.000 2.224 132 Y HA -0.168 4.381 4.550 -0.001 0.000 0.289 132 Y C 2.495 178.245 175.900 -0.250 0.000 1.146 132 Y CA 1.257 59.239 58.100 -0.197 0.000 1.182 132 Y CB -1.289 37.096 38.460 -0.125 0.000 0.983 132 Y HN 0.101 nan 8.280 nan 0.000 0.524 133 K N -0.059 120.279 120.400 -0.104 0.000 2.044 133 K HA -0.201 4.118 4.320 -0.001 0.000 0.210 133 K C 1.622 178.072 176.600 -0.250 0.000 1.049 133 K CA 1.671 57.872 56.287 -0.142 0.000 0.927 133 K CB -0.277 32.140 32.500 -0.138 0.000 0.713 133 K HN 0.164 nan 8.250 nan 0.000 0.443 134 L N -0.753 120.193 121.223 -0.461 0.000 2.341 134 L HA 0.018 4.357 4.340 -0.001 0.000 0.214 134 L C 1.140 177.433 176.870 -0.961 0.000 1.115 134 L CA 1.261 55.630 54.840 -0.784 0.000 0.820 134 L CB 0.054 41.425 42.059 -1.146 0.000 0.944 134 L HN 0.143 nan 8.230 nan 0.000 0.452 135 F N -2.294 117.475 119.950 -0.303 0.000 2.817 135 F HA 0.239 4.765 4.527 -0.001 0.000 0.333 135 F C 1.962 177.679 175.800 -0.139 0.000 1.085 135 F CA -0.651 57.169 58.000 -0.300 0.000 1.170 135 F CB -0.316 38.316 39.000 -0.614 0.000 1.066 135 F HN -0.159 nan 8.300 nan 0.000 0.564 136 K N 1.631 122.059 120.400 0.046 0.000 2.063 136 K HA -0.248 4.071 4.320 -0.001 0.000 0.208 136 K C 2.054 178.625 176.600 -0.049 0.000 1.048 136 K CA 2.037 58.328 56.287 0.005 0.000 0.928 136 K CB -0.096 32.339 32.500 -0.109 0.000 0.713 136 K HN 0.392 nan 8.250 nan 0.000 0.442 137 E N 0.401 120.571 120.200 -0.049 0.000 2.118 137 E HA -0.231 4.118 4.350 -0.001 0.000 0.195 137 E C 1.207 177.811 176.600 0.007 0.000 0.992 137 E CA 1.736 58.105 56.400 -0.051 0.000 0.804 137 E CB 0.019 29.693 29.700 -0.044 0.000 0.741 137 E HN 0.384 nan 8.360 nan 0.000 0.458 138 D N 0.348 120.796 120.400 0.079 0.000 2.149 138 D HA -0.099 4.540 4.640 -0.001 0.000 0.201 138 D C 2.155 178.604 176.300 0.248 0.000 0.972 138 D CA 0.849 54.946 54.000 0.163 0.000 0.835 138 D CB -0.055 40.859 40.800 0.191 0.000 0.966 138 D HN 0.354 nan 8.370 nan 0.000 0.476 139 I N 0.508 121.224 120.570 0.243 0.000 2.252 139 I HA -0.224 3.945 4.170 -0.001 0.000 0.245 139 I C 2.102 178.258 176.117 0.066 0.000 1.102 139 I CA 0.530 61.971 61.300 0.236 0.000 1.385 139 I CB -0.020 38.132 38.000 0.255 0.000 1.064 139 I HN -0.068 nan 8.210 nan 0.000 0.414 140 L N 0.050 121.258 121.223 -0.026 0.000 2.141 140 L HA -0.167 4.173 4.340 -0.001 0.000 0.209 140 L C 2.658 179.497 176.870 -0.051 0.000 1.094 140 L CA 1.493 56.270 54.840 -0.106 0.000 0.763 140 L CB -0.841 41.041 42.059 -0.295 0.000 0.908 140 L HN 0.152 nan 8.230 nan 0.000 0.437 141 S N -0.924 114.766 115.700 -0.016 0.000 2.383 141 S HA -0.132 4.337 4.470 -0.001 0.000 0.227 141 S C 2.185 176.777 174.600 -0.013 0.000 1.026 141 S CA 1.091 59.289 58.200 -0.004 0.000 0.981 141 S CB -0.092 63.125 63.200 0.028 0.000 0.818 141 S HN 0.435 nan 8.310 nan 0.000 0.472 142 A N 1.417 124.233 122.820 -0.007 0.000 1.898 142 A HA 0.084 4.403 4.320 -0.001 0.000 0.216 142 A C 2.078 179.584 177.584 -0.129 0.000 1.181 142 A CA 1.268 53.247 52.037 -0.096 0.000 0.620 142 A CB -0.718 18.192 19.000 -0.149 0.000 0.819 142 A HN 0.612 nan 8.150 nan 0.000 0.442 143 I N -0.447 120.080 120.570 -0.070 0.000 2.264 143 I HA -0.282 3.887 4.170 -0.001 0.000 0.248 143 I C 2.378 178.487 176.117 -0.014 0.000 1.111 143 I CA 1.576 62.852 61.300 -0.039 0.000 1.382 143 I CB -0.282 37.733 38.000 0.026 0.000 1.060 143 I HN 0.302 nan 8.210 nan 0.000 0.418 144 K N 0.855 121.248 120.400 -0.012 0.000 2.155 144 K HA -0.144 4.176 4.320 -0.001 0.000 0.203 144 K C 1.426 178.016 176.600 -0.016 0.000 1.052 144 K CA 1.218 57.506 56.287 0.001 0.000 0.948 144 K CB -0.049 32.447 32.500 -0.006 0.000 0.728 144 K HN 0.520 nan 8.250 nan 0.000 0.448 145 E N -0.180 119.989 120.200 -0.053 0.000 2.444 145 E HA 0.114 4.463 4.350 -0.001 0.000 0.191 145 E C 0.652 177.189 176.600 -0.104 0.000 1.041 145 E CA 0.254 56.614 56.400 -0.068 0.000 0.883 145 E CB 0.291 29.945 29.700 -0.076 0.000 1.024 145 E HN 0.233 nan 8.360 nan 0.000 0.470 146 G N 2.692 111.427 108.800 -0.108 0.000 2.233 146 G HA2 -0.392 3.567 3.960 -0.001 0.000 0.270 146 G HA3 -0.392 3.567 3.960 -0.001 0.000 0.270 146 G C 0.119 174.864 174.900 -0.258 0.000 1.011 146 G CA 0.262 45.271 45.100 -0.152 0.000 0.762 146 G HN 0.310 nan 8.290 nan 0.000 0.511 147 R N -0.064 120.217 120.500 -0.365 0.000 2.549 147 R HA 0.237 4.576 4.340 -0.001 0.000 0.336 147 R C 1.312 177.219 176.300 -0.656 0.000 0.891 147 R CA 0.771 56.498 56.100 -0.623 0.000 1.102 147 R CB 0.084 29.753 30.300 -1.053 0.000 0.899 147 R HN 0.557 nan 8.270 nan 0.000 0.407 148 V N 0.393 120.062 119.914 -0.408 0.000 3.547 148 V HA 0.517 4.636 4.120 -0.001 0.000 0.289 148 V C 0.009 176.045 176.094 -0.097 0.000 1.226 148 V CA -0.817 61.349 62.300 -0.223 0.000 0.966 148 V CB 1.187 32.910 31.823 -0.166 0.000 1.255 148 V HN 0.540 nan 8.190 nan 0.000 0.466 149 K N 0.325 120.702 120.400 -0.038 0.000 2.292 149 K HA 0.436 4.755 4.320 -0.001 0.000 0.257 149 K C -0.617 175.933 176.600 -0.083 0.000 0.940 149 K CA -0.660 55.622 56.287 -0.009 0.000 0.811 149 K CB 1.573 34.060 32.500 -0.021 0.000 1.120 149 K HN 0.663 nan 8.250 nan 0.000 0.428 150 K N 2.870 123.225 120.400 -0.075 0.000 2.448 150 K HA -0.032 4.287 4.320 -0.001 0.000 0.278 150 K C -0.047 176.446 176.600 -0.178 0.000 1.009 150 K CA -0.104 56.125 56.287 -0.095 0.000 0.995 150 K CB 0.359 32.826 32.500 -0.056 0.000 0.917 150 K HN 0.662 nan 8.250 nan 0.000 0.481 151 D N 1.300 121.598 120.400 -0.169 0.000 2.371 151 D HA -0.094 4.545 4.640 -0.001 0.000 0.242 151 D C 0.722 176.892 176.300 -0.216 0.000 1.218 151 D CA 0.129 53.977 54.000 -0.252 0.000 0.945 151 D CB 0.321 41.043 40.800 -0.129 0.000 1.137 151 D HN 0.389 nan 8.370 nan 0.000 0.464 152 Y N -0.121 120.190 120.300 0.018 0.000 2.224 152 Y HA -0.111 4.439 4.550 -0.001 0.000 0.289 152 Y C 2.377 178.311 175.900 0.056 0.000 1.146 152 Y CA 1.227 59.348 58.100 0.035 0.000 1.182 152 Y CB -0.509 37.976 38.460 0.041 0.000 0.983 152 Y HN 0.361 nan 8.280 nan 0.000 0.524 153 K N -0.675 119.832 120.400 0.178 0.000 2.026 153 K HA -0.155 4.164 4.320 -0.001 0.000 0.208 153 K C 2.106 178.778 176.600 0.121 0.000 1.048 153 K CA 1.954 58.335 56.287 0.157 0.000 0.929 153 K CB -0.546 31.984 32.500 0.049 0.000 0.713 153 K HN 0.199 nan 8.250 nan 0.000 0.439 154 T N 1.699 116.289 114.554 0.061 0.000 2.788 154 T HA -0.094 4.255 4.350 -0.001 0.000 0.268 154 T C 1.891 176.623 174.700 0.054 0.000 1.044 154 T CA 1.103 63.229 62.100 0.042 0.000 1.139 154 T CB -0.163 68.708 68.868 0.005 0.000 0.867 154 T HN 0.141 nan 8.240 nan 0.000 0.454 155 I N 0.468 121.075 120.570 0.061 0.000 2.202 155 I HA -0.126 4.043 4.170 -0.001 0.000 0.242 155 I C 2.301 178.470 176.117 0.086 0.000 1.091 155 I CA 0.777 62.118 61.300 0.068 0.000 1.368 155 I CB -0.362 37.691 38.000 0.089 0.000 1.058 155 I HN 0.182 nan 8.210 nan 0.000 0.410 156 L N 0.934 122.231 121.223 0.124 0.000 1.989 156 L HA -0.284 4.055 4.340 -0.001 0.000 0.211 156 L C 2.625 179.558 176.870 0.104 0.000 1.071 156 L CA 2.017 56.929 54.840 0.120 0.000 0.749 156 L CB -0.884 41.271 42.059 0.161 0.000 0.890 156 L HN 0.286 nan 8.230 nan 0.000 0.431 157 Q N -0.665 119.204 119.800 0.116 0.000 2.112 157 Q HA -0.277 4.062 4.340 -0.001 0.000 0.206 157 Q C 2.024 178.066 176.000 0.071 0.000 0.987 157 Q CA 2.341 58.206 55.803 0.103 0.000 0.858 157 Q CB -0.182 28.617 28.738 0.102 0.000 0.905 157 Q HN 0.699 nan 8.270 nan 0.000 0.420 158 E N 0.137 120.368 120.200 0.051 0.000 2.072 158 E HA -0.151 4.198 4.350 -0.001 0.000 0.191 158 E C 2.100 178.703 176.600 0.005 0.000 0.985 158 E CA 1.213 57.628 56.400 0.026 0.000 0.801 158 E CB -0.081 29.630 29.700 0.018 0.000 0.750 158 E HN 0.459 nan 8.360 nan 0.000 0.452 159 I N 1.297 121.869 120.570 0.004 0.000 2.163 159 I HA -0.268 3.901 4.170 -0.001 0.000 0.243 159 I C 2.802 178.870 176.117 -0.080 0.000 1.085 159 I CA 1.695 62.969 61.300 -0.043 0.000 1.347 159 I CB -0.532 37.452 38.000 -0.028 0.000 1.044 159 I HN 0.239 nan 8.210 nan 0.000 0.408 160 T N -2.277 112.286 114.554 0.015 0.000 3.035 160 T HA -0.119 4.230 4.350 -0.001 0.000 0.268 160 T C 1.662 176.432 174.700 0.116 0.000 1.109 160 T CA 0.835 63.003 62.100 0.112 0.000 1.119 160 T CB -0.081 68.954 68.868 0.277 0.000 0.900 160 T HN 0.409 nan 8.240 nan 0.000 0.503 161 Q N -0.001 119.832 119.800 0.054 0.000 2.339 161 Q HA 0.159 4.498 4.340 -0.001 0.000 0.205 161 Q C 2.178 178.179 176.000 0.001 0.000 0.925 161 Q CA 0.587 56.423 55.803 0.055 0.000 0.898 161 Q CB 0.031 28.799 28.738 0.050 0.000 1.013 161 Q HN 0.403 nan 8.270 nan 0.000 0.504 162 K N 1.248 121.618 120.400 -0.050 0.000 2.097 162 K HA -0.085 4.234 4.320 -0.001 0.000 0.205 162 K C 1.726 178.239 176.600 -0.146 0.000 1.050 162 K CA 1.375 57.614 56.287 -0.082 0.000 0.938 162 K CB 0.161 32.607 32.500 -0.090 0.000 0.718 162 K HN 0.015 nan 8.250 nan 0.000 0.442 163 R N -1.603 118.728 120.500 -0.280 0.000 2.090 163 R HA 0.052 4.391 4.340 -0.001 0.000 0.219 163 R C 1.211 177.249 176.300 -0.436 0.000 1.100 163 R CA 1.194 56.980 56.100 -0.524 0.000 0.991 163 R CB 0.009 29.657 30.300 -1.085 0.000 0.893 163 R HN 0.278 nan 8.270 nan 0.000 0.443 164 W N 0.060 121.372 121.300 0.019 0.000 2.714 164 W HA 0.297 4.957 4.660 -0.001 0.000 0.353 164 W C -0.000 176.528 176.519 0.015 0.000 0.999 164 W CA -0.676 56.681 57.345 0.019 0.000 1.629 164 W CB 0.543 30.018 29.460 0.025 0.000 1.106 164 W HN -0.059 nan 8.180 nan 0.000 0.545 165 K N 1.088 121.599 120.400 0.185 0.000 3.129 165 K HA -0.243 4.076 4.320 -0.001 0.000 0.273 165 K C -0.406 176.276 176.600 0.135 0.000 1.123 165 K CA 1.053 57.414 56.287 0.124 0.000 0.800 165 K CB -1.447 31.112 32.500 0.098 0.000 1.238 165 K HN 0.321 nan 8.250 nan 0.000 0.492 166 E N -0.593 119.717 120.200 0.184 0.000 2.392 166 E HA 0.502 4.851 4.350 -0.001 0.000 0.269 166 E C -0.539 176.147 176.600 0.143 0.000 0.924 166 E CA -1.189 55.298 56.400 0.144 0.000 0.784 166 E CB 2.010 31.790 29.700 0.134 0.000 1.292 166 E HN 0.047 nan 8.360 nan 0.000 0.447 167 R N 1.349 121.907 120.500 0.097 0.000 2.711 167 R HA 0.449 4.788 4.340 -0.001 0.000 0.284 167 R C -2.278 174.053 176.300 0.051 0.000 0.968 167 R CA -1.853 54.302 56.100 0.092 0.000 0.924 167 R CB 1.269 31.621 30.300 0.087 0.000 1.162 167 R HN 0.354 nan 8.270 nan 0.000 0.465 168 P HA 0.049 nan 4.420 nan 0.000 0.273 168 P C -1.073 176.125 177.300 -0.170 0.000 1.250 168 P CA -0.147 62.882 63.100 -0.117 0.000 0.793 168 P CB 0.772 32.335 31.700 -0.228 0.000 1.011 169 E N 0.090 120.136 120.200 -0.257 0.000 2.199 169 E HA 0.337 4.686 4.350 -0.001 0.000 0.265 169 E C -1.026 175.418 176.600 -0.260 0.000 0.882 169 E CA -0.473 55.837 56.400 -0.149 0.000 0.759 169 E CB 1.079 30.738 29.700 -0.069 0.000 1.148 169 E HN 0.379 nan 8.360 nan 0.000 0.412 170 Y N 1.667 121.973 120.300 0.010 0.000 2.361 170 Y HA 0.440 4.990 4.550 -0.001 0.000 0.332 170 Y C 0.463 176.362 175.900 -0.001 0.000 1.101 170 Y CA -0.843 57.261 58.100 0.007 0.000 1.137 170 Y CB 1.348 39.810 38.460 0.003 0.000 1.207 170 Y HN 0.439 nan 8.280 nan 0.000 0.463 171 R N 1.949 122.529 120.500 0.134 0.000 2.740 171 R HA 0.679 5.018 4.340 -0.001 0.000 0.273 171 R C -2.231 174.111 176.300 0.070 0.000 0.998 171 R CA -1.114 55.032 56.100 0.077 0.000 0.900 171 R CB 1.346 31.671 30.300 0.041 0.000 1.223 171 R HN 0.610 nan 8.270 nan 0.000 0.466 172 L N 3.787 125.041 121.223 0.051 0.000 2.313 172 L HA 0.218 4.557 4.340 -0.001 0.000 0.282 172 L C 0.368 177.273 176.870 0.058 0.000 1.092 172 L CA -0.301 54.573 54.840 0.057 0.000 0.831 172 L CB 0.866 42.952 42.059 0.046 0.000 1.159 172 L HN 0.824 nan 8.230 nan 0.000 0.442 173 I N 1.954 122.564 120.570 0.067 0.000 2.499 173 I HA 0.130 4.299 4.170 -0.001 0.000 0.243 173 I C 0.885 177.032 176.117 0.051 0.000 1.085 173 I CA 1.058 62.388 61.300 0.051 0.000 1.422 173 I CB -0.580 37.448 38.000 0.047 0.000 1.165 173 I HN 0.773 nan 8.210 nan 0.000 0.440 174 S N -0.516 115.224 115.700 0.067 0.000 2.625 174 S HA 0.733 5.202 4.470 -0.001 0.000 0.271 174 S C -0.910 173.729 174.600 0.065 0.000 1.161 174 S CA -0.692 57.537 58.200 0.049 0.000 0.820 174 S CB 2.502 65.714 63.200 0.019 0.000 1.137 174 S HN -0.129 nan 8.310 nan 0.000 0.470 175 V N 1.318 121.234 119.914 0.003 0.000 2.876 175 V HA 0.866 4.985 4.120 -0.001 0.000 0.312 175 V C -0.639 175.365 176.094 -0.150 0.000 1.085 175 V CA -0.583 61.661 62.300 -0.094 0.000 0.945 175 V CB 1.497 33.280 31.823 -0.068 0.000 1.017 175 V HN 1.192 nan 8.190 nan 0.000 0.428 176 E N 1.748 121.806 120.200 -0.237 0.000 2.447 176 E HA 0.769 5.118 4.350 -0.001 0.000 0.279 176 E C 0.018 176.488 176.600 -0.216 0.000 1.053 176 E CA -0.299 55.989 56.400 -0.186 0.000 0.840 176 E CB 1.771 31.400 29.700 -0.119 0.000 1.409 176 E HN 1.426 nan 8.360 nan 0.000 0.461 177 G N 0.337 109.045 108.800 -0.155 0.000 2.499 177 G HA2 -0.120 3.839 3.960 -0.001 0.000 0.232 177 G HA3 -0.120 3.839 3.960 -0.001 0.000 0.232 177 G C -2.495 172.311 174.900 -0.156 0.000 1.251 177 G CA -0.267 44.752 45.100 -0.136 0.000 0.917 177 G HN 0.668 nan 8.290 nan 0.000 0.580 178 P HA 0.633 nan 4.420 nan 0.000 0.283 178 P C 0.200 177.312 177.300 -0.312 0.000 1.278 178 P CA -0.524 62.447 63.100 -0.215 0.000 0.834 178 P CB 0.567 32.119 31.700 -0.247 0.000 1.150 179 H N -1.223 117.508 119.070 -0.566 0.000 2.428 179 H HA -0.089 4.466 4.556 -0.001 0.000 0.296 179 H C 1.770 176.944 175.328 -0.258 0.000 1.062 179 H CA 1.582 57.424 56.048 -0.343 0.000 1.350 179 H CB -0.413 29.236 29.762 -0.189 0.000 1.403 179 H HN 0.493 nan 8.280 nan 0.000 0.533 180 H N -0.102 119.038 119.070 0.116 0.000 2.363 180 H HA 0.116 4.672 4.556 -0.001 0.000 0.301 180 H C 0.646 175.994 175.328 0.032 0.000 1.074 180 H CA 0.791 56.876 56.048 0.062 0.000 1.354 180 H CB 0.194 29.982 29.762 0.043 0.000 1.397 180 H HN 0.051 nan 8.280 nan 0.000 0.516 181 K N 1.632 122.048 120.400 0.027 0.000 2.724 181 K HA 0.215 4.534 4.320 -0.001 0.000 0.198 181 K C -0.330 176.212 176.600 -0.096 0.000 1.099 181 K CA -0.173 56.115 56.287 0.002 0.000 1.025 181 K CB 0.622 33.140 32.500 0.030 0.000 1.509 181 K HN 0.088 nan 8.250 nan 0.000 0.564 182 K N 0.793 121.101 120.400 -0.154 0.000 2.258 182 K HA 0.141 4.460 4.320 -0.001 0.000 0.264 182 K C -0.174 176.184 176.600 -0.402 0.000 1.007 182 K CA -0.314 55.768 56.287 -0.342 0.000 0.941 182 K CB 0.672 32.874 32.500 -0.497 0.000 0.966 182 K HN -0.085 nan 8.250 nan 0.000 0.480 183 K N 2.435 122.543 120.400 -0.488 0.000 2.307 183 K HA 0.324 4.643 4.320 -0.001 0.000 0.263 183 K C -1.498 174.815 176.600 -0.479 0.000 0.973 183 K CA -0.273 55.810 56.287 -0.341 0.000 0.846 183 K CB 0.482 32.872 32.500 -0.184 0.000 1.100 183 K HN 0.236 nan 8.250 nan 0.000 0.438 184 F N 3.960 123.904 119.950 -0.011 0.000 2.507 184 F HA 0.592 5.118 4.527 -0.001 0.000 0.327 184 F C -0.056 175.746 175.800 0.004 0.000 1.068 184 F CA -0.846 57.150 58.000 -0.006 0.000 0.965 184 F CB 1.381 40.379 39.000 -0.004 0.000 1.192 184 F HN 0.225 nan 8.300 nan 0.000 0.476 185 I N 2.884 123.591 120.570 0.229 0.000 2.531 185 I HA 0.299 4.468 4.170 -0.001 0.000 0.283 185 I C -1.261 174.930 176.117 0.123 0.000 1.083 185 I CA -0.546 60.834 61.300 0.133 0.000 1.071 185 I CB 1.855 39.902 38.000 0.079 0.000 1.210 185 I HN 0.297 nan 8.210 nan 0.000 0.450 186 V N 6.119 126.101 119.914 0.114 0.000 2.850 186 V HA 0.499 4.618 4.120 -0.001 0.000 0.315 186 V C -0.511 175.646 176.094 0.105 0.000 1.064 186 V CA -0.222 62.144 62.300 0.111 0.000 0.979 186 V CB 2.335 34.232 31.823 0.123 0.000 1.039 186 V HN 0.807 nan 8.190 nan 0.000 0.452 187 E N 3.558 123.815 120.200 0.094 0.000 2.145 187 E HA 0.682 5.031 4.350 -0.001 0.000 0.270 187 E C -0.690 175.917 176.600 0.012 0.000 0.906 187 E CA -0.704 55.727 56.400 0.051 0.000 0.761 187 E CB 1.586 31.300 29.700 0.024 0.000 1.116 187 E HN 0.942 nan 8.360 nan 0.000 0.408 188 A N 5.075 127.880 122.820 -0.026 0.000 2.301 188 A HA 0.459 4.778 4.320 -0.001 0.000 0.298 188 A C -0.532 176.957 177.584 -0.159 0.000 1.185 188 A CA -0.458 51.455 52.037 -0.207 0.000 0.830 188 A CB 0.695 19.625 19.000 -0.117 0.000 1.112 188 A HN 0.622 nan 8.150 nan 0.000 0.508 189 K N 1.772 122.037 120.400 -0.226 0.000 2.501 189 K HA 0.662 4.982 4.320 -0.001 0.000 0.252 189 K C -2.209 174.322 176.600 -0.115 0.000 0.934 189 K CA -0.601 55.613 56.287 -0.122 0.000 0.797 189 K CB 1.677 34.115 32.500 -0.103 0.000 1.270 189 K HN 0.603 nan 8.250 nan 0.000 0.431 190 I N 4.248 124.787 120.570 -0.052 0.000 2.571 190 I HA 0.323 4.493 4.170 -0.001 0.000 0.286 190 I C -0.417 175.601 176.117 -0.165 0.000 1.134 190 I CA 0.085 61.350 61.300 -0.059 0.000 1.052 190 I CB 1.300 39.356 38.000 0.093 0.000 1.237 190 I HN 0.850 nan 8.210 nan 0.000 0.435 191 K N 4.510 124.733 120.400 -0.296 0.000 3.238 191 K HA -0.226 4.093 4.320 -0.001 0.000 0.187 191 K C 0.223 176.651 176.600 -0.288 0.000 0.809 191 K CA 1.756 57.807 56.287 -0.392 0.000 0.511 191 K CB -0.903 31.221 32.500 -0.626 0.000 0.762 191 K HN 0.734 nan 8.250 nan 0.000 0.754 192 E N 0.087 120.066 120.200 -0.369 0.000 2.714 192 E HA 0.163 4.512 4.350 -0.001 0.000 0.219 192 E C -0.586 175.810 176.600 -0.339 0.000 0.979 192 E CA 0.063 56.264 56.400 -0.333 0.000 1.092 192 E CB 0.299 29.787 29.700 -0.353 0.000 1.049 192 E HN 0.298 nan 8.360 nan 0.000 0.487 193 Y N 0.905 121.150 120.300 -0.092 0.000 2.313 193 Y HA 0.398 4.947 4.550 -0.001 0.000 0.332 193 Y C 0.556 176.426 175.900 -0.050 0.000 1.071 193 Y CA -0.262 57.811 58.100 -0.045 0.000 1.169 193 Y CB 0.849 39.306 38.460 -0.006 0.000 1.192 193 Y HN -0.252 nan 8.280 nan 0.000 0.487 194 R N 0.657 121.225 120.500 0.114 0.000 2.744 194 R HA 0.779 5.118 4.340 -0.001 0.000 0.279 194 R C -0.940 175.387 176.300 0.046 0.000 0.977 194 R CA -0.917 55.210 56.100 0.045 0.000 0.906 194 R CB 2.077 32.382 30.300 0.008 0.000 1.197 194 R HN 0.703 nan 8.270 nan 0.000 0.463 195 T N -0.977 113.592 114.554 0.025 0.000 2.868 195 T HA 0.603 4.952 4.350 -0.001 0.000 0.306 195 T C -0.738 173.979 174.700 0.028 0.000 1.224 195 T CA -0.966 61.149 62.100 0.025 0.000 1.012 195 T CB 1.103 69.983 68.868 0.020 0.000 1.221 195 T HN 0.239 nan 8.240 nan 0.000 0.499 196 L N 0.897 122.139 121.223 0.031 0.000 2.334 196 L HA 0.842 5.181 4.340 -0.001 0.000 0.273 196 L C 0.520 177.420 176.870 0.049 0.000 1.013 196 L CA -1.013 53.852 54.840 0.042 0.000 0.816 196 L CB 2.010 44.090 42.059 0.035 0.000 1.278 196 L HN 1.061 nan 8.230 nan 0.000 0.431 197 G N 1.080 109.921 108.800 0.068 0.000 2.643 197 G HA2 0.631 4.590 3.960 -0.001 0.000 0.305 197 G HA3 0.631 4.590 3.960 -0.001 0.000 0.305 197 G C -1.323 173.625 174.900 0.080 0.000 1.387 197 G CA -0.314 44.829 45.100 0.072 0.000 0.982 197 G HN 0.586 nan 8.290 nan 0.000 0.501 198 E N 0.108 120.350 120.200 0.070 0.000 2.227 198 E HA 0.760 5.109 4.350 -0.001 0.000 0.268 198 E C 0.077 176.731 176.600 0.090 0.000 0.907 198 E CA -0.865 55.583 56.400 0.081 0.000 0.786 198 E CB 2.666 32.398 29.700 0.052 0.000 1.191 198 E HN 0.807 nan 8.360 nan 0.000 0.411 199 G N 0.790 109.664 108.800 0.124 0.000 2.441 199 G HA2 0.096 4.055 3.960 -0.001 0.000 0.294 199 G HA3 0.096 4.055 3.960 -0.001 0.000 0.294 199 G C -0.382 174.632 174.900 0.191 0.000 1.393 199 G CA -0.690 44.487 45.100 0.128 0.000 0.796 199 G HN 0.371 nan 8.290 nan 0.000 0.494 200 K N -0.618 119.883 120.400 0.168 0.000 2.103 200 K HA 0.158 4.477 4.320 -0.001 0.000 0.204 200 K C 1.425 178.275 176.600 0.417 0.000 1.052 200 K CA 1.526 57.933 56.287 0.199 0.000 0.945 200 K CB -0.009 32.562 32.500 0.118 0.000 0.722 200 K HN 0.594 nan 8.250 nan 0.000 0.443 201 S N -0.983 114.887 115.700 0.284 0.000 2.638 201 S HA 0.341 4.810 4.470 -0.001 0.000 0.302 201 S C 0.434 174.903 174.600 -0.219 0.000 1.096 201 S CA -1.026 57.216 58.200 0.070 0.000 0.953 201 S CB 2.081 65.277 63.200 -0.006 0.000 1.107 201 S HN -0.059 nan 8.310 nan 0.000 0.503 202 K N 0.641 120.661 120.400 -0.635 0.000 2.063 202 K HA -0.128 4.191 4.320 -0.001 0.000 0.208 202 K C 2.022 178.481 176.600 -0.235 0.000 1.048 202 K CA 1.499 57.483 56.287 -0.505 0.000 0.928 202 K CB -0.249 31.955 32.500 -0.493 0.000 0.713 202 K HN 0.620 nan 8.250 nan 0.000 0.442 203 K N 1.137 121.422 120.400 -0.192 0.000 1.985 203 K HA -0.169 4.150 4.320 -0.001 0.000 0.210 203 K C 1.866 178.413 176.600 -0.089 0.000 1.047 203 K CA 1.644 57.843 56.287 -0.147 0.000 0.932 203 K CB 0.074 32.504 32.500 -0.116 0.000 0.716 203 K HN 0.135 nan 8.250 nan 0.000 0.439 204 E N -0.014 120.163 120.200 -0.039 0.000 2.130 204 E HA -0.246 4.103 4.350 -0.001 0.000 0.196 204 E C 1.934 178.553 176.600 0.031 0.000 0.998 204 E CA 1.108 57.514 56.400 0.011 0.000 0.806 204 E CB -0.152 29.571 29.700 0.039 0.000 0.738 204 E HN 0.408 nan 8.360 nan 0.000 0.459 205 A N 1.645 124.484 122.820 0.032 0.000 1.865 205 A HA -0.273 4.046 4.320 -0.001 0.000 0.217 205 A C 1.965 179.584 177.584 0.059 0.000 1.191 205 A CA 1.733 53.808 52.037 0.064 0.000 0.623 205 A CB -0.570 18.482 19.000 0.086 0.000 0.826 205 A HN 0.187 nan 8.150 nan 0.000 0.444 206 E N -1.090 119.115 120.200 0.007 0.000 2.130 206 E HA -0.298 4.051 4.350 -0.001 0.000 0.196 206 E C 2.260 178.901 176.600 0.067 0.000 0.998 206 E CA 1.547 57.949 56.400 0.004 0.000 0.806 206 E CB -0.153 29.334 29.700 -0.356 0.000 0.738 206 E HN 0.638 nan 8.360 nan 0.000 0.459 207 Q N 0.492 120.312 119.800 0.034 0.000 2.084 207 Q HA -0.133 4.206 4.340 -0.001 0.000 0.202 207 Q C 2.018 178.104 176.000 0.143 0.000 0.978 207 Q CA 1.347 57.218 55.803 0.114 0.000 0.844 207 Q CB 0.097 28.896 28.738 0.102 0.000 0.898 207 Q HN 0.033 nan 8.270 nan 0.000 0.426 208 R N -0.523 120.033 120.500 0.093 0.000 2.073 208 R HA -0.029 4.310 4.340 -0.001 0.000 0.234 208 R C 2.070 178.387 176.300 0.028 0.000 1.134 208 R CA 1.334 57.462 56.100 0.047 0.000 0.952 208 R CB -1.028 29.302 30.300 0.049 0.000 0.850 208 R HN 0.363 nan 8.270 nan 0.000 0.433 209 A N 1.071 123.942 122.820 0.084 0.000 1.877 209 A HA -0.119 4.200 4.320 -0.001 0.000 0.216 209 A C 2.401 180.036 177.584 0.085 0.000 1.186 209 A CA 2.069 54.160 52.037 0.090 0.000 0.620 209 A CB -0.754 18.336 19.000 0.150 0.000 0.822 209 A HN 0.369 nan 8.150 nan 0.000 0.443 210 A N -0.264 122.662 122.820 0.177 0.000 1.917 210 A HA -0.253 4.066 4.320 -0.001 0.000 0.219 210 A C 2.052 179.655 177.584 0.032 0.000 1.182 210 A CA 2.078 54.222 52.037 0.178 0.000 0.633 210 A CB -0.655 18.527 19.000 0.304 0.000 0.819 210 A HN 0.730 nan 8.150 nan 0.000 0.448 211 E N -0.535 119.593 120.200 -0.120 0.000 2.058 211 E HA -0.243 4.106 4.350 -0.001 0.000 0.194 211 E C 1.882 178.312 176.600 -0.283 0.000 0.997 211 E CA 1.397 57.477 56.400 -0.534 0.000 0.801 211 E CB -0.127 29.007 29.700 -0.943 0.000 0.746 211 E HN 0.553 nan 8.360 nan 0.000 0.450 212 E N 0.630 120.738 120.200 -0.155 0.000 2.051 212 E HA -0.191 4.158 4.350 -0.001 0.000 0.192 212 E C 2.162 178.728 176.600 -0.057 0.000 0.991 212 E CA 0.670 57.017 56.400 -0.089 0.000 0.799 212 E CB -0.500 29.175 29.700 -0.042 0.000 0.748 212 E HN 0.280 nan 8.360 nan 0.000 0.449 213 L N 1.175 122.381 121.223 -0.028 0.000 2.187 213 L HA -0.113 4.226 4.340 -0.001 0.000 0.213 213 L C 2.053 178.908 176.870 -0.025 0.000 1.100 213 L CA 1.210 56.044 54.840 -0.010 0.000 0.765 213 L CB -0.421 41.646 42.059 0.012 0.000 0.904 213 L HN 0.075 nan 8.230 nan 0.000 0.437 214 I N -1.227 119.325 120.570 -0.031 0.000 2.406 214 I HA -0.248 3.922 4.170 -0.001 0.000 0.249 214 I C 2.304 178.392 176.117 -0.048 0.000 1.122 214 I CA 0.803 62.089 61.300 -0.023 0.000 1.431 214 I CB -0.263 37.740 38.000 0.005 0.000 1.087 214 I HN 0.207 nan 8.210 nan 0.000 0.424 215 K N 0.548 120.909 120.400 -0.064 0.000 2.002 215 K HA -0.207 4.112 4.320 -0.001 0.000 0.209 215 K C 2.099 178.662 176.600 -0.062 0.000 1.048 215 K CA 1.302 57.555 56.287 -0.057 0.000 0.930 215 K CB -0.395 32.070 32.500 -0.058 0.000 0.714 215 K HN 0.082 nan 8.250 nan 0.000 0.438 216 L N 1.750 122.931 121.223 -0.069 0.000 2.043 216 L HA -0.183 4.156 4.340 -0.001 0.000 0.212 216 L C 1.893 178.648 176.870 -0.193 0.000 1.075 216 L CA 1.623 56.404 54.840 -0.099 0.000 0.752 216 L CB -0.420 41.596 42.059 -0.072 0.000 0.891 216 L HN 0.180 nan 8.230 nan 0.000 0.432 217 L N -1.057 120.054 121.223 -0.187 0.000 2.201 217 L HA -0.187 4.152 4.340 -0.001 0.000 0.212 217 L C 2.432 179.213 176.870 -0.148 0.000 1.105 217 L CA 1.042 55.752 54.840 -0.216 0.000 0.775 217 L CB -0.548 41.440 42.059 -0.117 0.000 0.913 217 L HN 0.387 nan 8.230 nan 0.000 0.440 218 E N 0.532 120.674 120.200 -0.098 0.000 2.017 218 E HA -0.274 4.075 4.350 -0.001 0.000 0.193 218 E C 2.006 178.570 176.600 -0.059 0.000 0.997 218 E CA 1.726 58.087 56.400 -0.066 0.000 0.804 218 E CB -0.127 29.548 29.700 -0.041 0.000 0.757 218 E HN 0.624 nan 8.360 nan 0.000 0.448 219 E N 0.972 121.139 120.200 -0.055 0.000 2.160 219 E HA -0.156 4.193 4.350 -0.001 0.000 0.195 219 E C 1.619 178.201 176.600 -0.030 0.000 0.991 219 E CA 1.381 57.761 56.400 -0.033 0.000 0.810 219 E CB -0.284 29.404 29.700 -0.021 0.000 0.742 219 E HN 0.113 nan 8.360 nan 0.000 0.466 220 S N 0.292 115.950 115.700 -0.069 0.000 2.954 220 S HA 0.027 4.497 4.470 -0.001 0.000 0.234 220 S C 0.066 174.663 174.600 -0.005 0.000 0.978 220 S CA -0.303 57.876 58.200 -0.034 0.000 1.045 220 S CB -0.362 62.747 63.200 -0.152 0.000 0.807 220 S HN 0.271 nan 8.310 nan 0.000 0.508 221 E N 0.000 120.189 120.200 -0.018 0.000 2.725 221 E HA 0.000 4.349 4.350 -0.001 0.000 0.291 221 E CA 0.000 56.390 56.400 -0.017 0.000 0.976 221 E CB 0.000 29.677 29.700 -0.038 0.000 0.812 221 E HN 0.000 nan 8.360 nan 0.000 0.440