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 1q7b_1_A DATA FIRST_RESID 2 DATA SEQUENCE NFEGKIALVT GASRGIGRAI AETLAARGAK VIGTATSENG AQAISDYLGA DATA SEQUENCE NGKGLMLNVT DPASIESVLE KIRAEFGEVD ILVNNAGITR DNLLMRMKDE DATA SEQUENCE EWNDIIETNL SSVFRLSKAV MRAMMKKRHG RIITIGSVVG TMGNGGQANY DATA SEQUENCE AAAKAGLIGF SKSLAREVAS RGITVNVVAP GFIETDMTRA LSDDQRAGIL DATA SEQUENCE AQVPAGRLGG AQEIANAVAF LASDEAAYIT GETLHVNGGM YMV 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 2 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.293 175.510 -0.362 0.000 1.280 2 N CA 0.000 52.923 53.050 -0.211 0.000 0.885 2 N CB 0.000 38.443 38.487 -0.074 0.000 1.341 3 F N 0.850 120.810 119.950 0.017 0.000 2.639 3 F HA 0.243 4.775 4.527 0.008 0.000 0.300 3 F C 1.321 177.128 175.800 0.011 0.000 1.109 3 F CA -0.349 57.660 58.000 0.014 0.000 1.335 3 F CB 0.024 39.035 39.000 0.017 0.000 1.014 3 F HN 0.435 nan 8.300 nan 0.000 0.537 4 E N 0.831 121.106 120.200 0.125 0.000 2.465 4 E HA 0.276 4.692 4.350 0.110 0.000 0.260 4 E C 1.349 177.986 176.600 0.061 0.000 0.980 4 E CA 1.009 57.461 56.400 0.086 0.000 0.927 4 E CB 0.203 29.933 29.700 0.050 0.000 0.934 4 E HN 0.540 nan 8.360 nan 0.000 0.459 5 G N 3.768 112.608 108.800 0.066 0.000 2.176 5 G HA2 -0.195 3.831 3.960 0.110 0.000 0.232 5 G HA3 -0.195 3.831 3.960 0.110 0.000 0.232 5 G C -0.157 174.779 174.900 0.060 0.000 0.986 5 G CA 0.097 45.226 45.100 0.047 0.000 0.643 5 G HN 0.464 nan 8.290 nan 0.000 0.522 6 K N 0.260 120.717 120.400 0.095 0.000 2.156 6 K HA 0.736 5.122 4.320 0.110 0.000 0.254 6 K C 0.004 176.653 176.600 0.082 0.000 0.950 6 K CA -0.721 55.631 56.287 0.110 0.000 0.849 6 K CB 1.864 34.481 32.500 0.196 0.000 1.100 6 K HN 0.271 nan 8.250 nan 0.000 0.434 7 I N 1.726 122.330 120.570 0.056 0.000 2.362 7 I HA 0.344 4.580 4.170 0.110 0.000 0.289 7 I C -0.275 175.825 176.117 -0.028 0.000 0.994 7 I CA -0.822 60.479 61.300 0.002 0.000 1.158 7 I CB 1.815 39.825 38.000 0.017 0.000 1.315 7 I HN 0.505 nan 8.210 nan 0.000 0.451 8 A N 6.840 129.608 122.820 -0.086 0.000 2.342 8 A HA 0.784 5.170 4.320 0.110 0.000 0.323 8 A C -1.256 176.251 177.584 -0.129 0.000 1.125 8 A CA -0.505 51.474 52.037 -0.097 0.000 0.785 8 A CB 1.552 20.476 19.000 -0.127 0.000 1.221 8 A HN 0.591 nan 8.150 nan 0.000 0.463 9 L N 3.347 124.510 121.223 -0.100 0.000 2.298 9 L HA 0.689 5.095 4.340 0.110 0.000 0.284 9 L C -1.193 175.629 176.870 -0.080 0.000 1.013 9 L CA -0.255 54.524 54.840 -0.101 0.000 0.824 9 L CB 1.590 43.600 42.059 -0.082 0.000 1.221 9 L HN 0.365 nan 8.230 nan 0.000 0.418 10 V N 3.898 123.765 119.914 -0.078 0.000 2.350 10 V HA 0.442 4.628 4.120 0.110 0.000 0.285 10 V C 0.305 176.374 176.094 -0.042 0.000 1.014 10 V CA -0.399 61.869 62.300 -0.055 0.000 0.831 10 V CB 1.507 33.303 31.823 -0.045 0.000 1.000 10 V HN 0.868 nan 8.190 nan 0.000 0.433 11 T N 0.844 115.376 114.554 -0.038 0.000 2.897 11 T HA 0.535 4.951 4.350 0.110 0.000 0.294 11 T C 0.939 175.628 174.700 -0.018 0.000 1.004 11 T CA 0.381 62.462 62.100 -0.032 0.000 1.106 11 T CB 1.288 70.134 68.868 -0.038 0.000 0.949 11 T HN 1.939 nan 8.240 nan 0.000 0.520 12 G N 1.545 110.339 108.800 -0.010 0.000 2.324 12 G HA2 0.045 4.071 3.960 0.110 0.000 0.292 12 G HA3 0.045 4.071 3.960 0.110 0.000 0.292 12 G C 0.496 175.406 174.900 0.018 0.000 1.079 12 G CA -0.157 44.944 45.100 0.002 0.000 1.026 12 G HN 1.593 nan 8.290 nan 0.000 0.506 13 A N -0.269 122.571 122.820 0.033 0.000 2.462 13 A HA 0.655 5.041 4.320 0.110 0.000 0.261 13 A C 2.073 179.743 177.584 0.145 0.000 1.323 13 A CA 1.335 53.420 52.037 0.081 0.000 0.913 13 A CB -0.058 19.000 19.000 0.097 0.000 1.028 13 A HN 0.805 nan 8.150 nan 0.000 0.511 14 S N 0.697 116.455 115.700 0.096 0.000 2.382 14 S HA -0.064 4.472 4.470 0.110 0.000 0.228 14 S C 1.192 175.849 174.600 0.096 0.000 1.027 14 S CA 1.494 59.763 58.200 0.114 0.000 0.991 14 S CB -0.137 63.099 63.200 0.060 0.000 0.823 14 S HN 0.907 nan 8.310 nan 0.000 0.469 15 R N -1.955 118.568 120.500 0.039 0.000 3.034 15 R HA 0.538 4.943 4.340 0.110 0.000 0.264 15 R C 0.829 177.116 176.300 -0.022 0.000 1.030 15 R CA -0.567 55.527 56.100 -0.010 0.000 0.903 15 R CB -0.493 29.805 30.300 -0.003 0.000 1.414 15 R HN 0.129 nan 8.270 nan 0.000 0.429 16 G N 0.989 109.770 108.800 -0.032 0.000 2.661 16 G HA2 -0.379 3.647 3.960 0.110 0.000 0.327 16 G HA3 -0.379 3.647 3.960 0.110 0.000 0.327 16 G C 0.980 175.864 174.900 -0.026 0.000 1.320 16 G CA 1.010 46.096 45.100 -0.023 0.000 0.997 16 G HN 0.623 nan 8.290 nan 0.000 0.543 17 I N 1.411 121.975 120.570 -0.010 0.000 2.118 17 I HA -0.192 4.044 4.170 0.110 0.000 0.241 17 I C 3.167 179.276 176.117 -0.013 0.000 1.070 17 I CA 2.092 63.387 61.300 -0.008 0.000 1.327 17 I CB -0.943 37.060 38.000 0.004 0.000 1.034 17 I HN 0.635 nan 8.210 nan 0.000 0.405 18 G N 0.539 109.336 108.800 -0.005 0.000 2.446 18 G HA2 -0.312 3.714 3.960 0.110 0.000 0.217 18 G HA3 -0.312 3.714 3.960 0.110 0.000 0.217 18 G C 1.774 176.679 174.900 0.008 0.000 1.168 18 G CA 1.041 46.143 45.100 0.003 0.000 0.771 18 G HN 0.330 nan 8.290 nan 0.000 0.551 19 R N 0.531 121.023 120.500 -0.014 0.000 2.075 19 R HA 0.113 4.519 4.340 0.110 0.000 0.232 19 R C 2.862 179.084 176.300 -0.129 0.000 1.126 19 R CA 1.435 57.487 56.100 -0.081 0.000 0.963 19 R CB -0.427 29.736 30.300 -0.229 0.000 0.858 19 R HN 0.265 nan 8.270 nan 0.000 0.435 20 A N 1.211 123.971 122.820 -0.099 0.000 1.908 20 A HA -0.155 4.231 4.320 0.110 0.000 0.218 20 A C 2.152 179.704 177.584 -0.054 0.000 1.181 20 A CA 1.532 53.521 52.037 -0.081 0.000 0.627 20 A CB -0.537 18.432 19.000 -0.052 0.000 0.818 20 A HN 0.386 nan 8.150 nan 0.000 0.445 21 I N -0.399 120.148 120.570 -0.039 0.000 2.179 21 I HA -0.287 3.949 4.170 0.110 0.000 0.242 21 I C 3.023 179.110 176.117 -0.050 0.000 1.088 21 I CA 1.098 62.372 61.300 -0.044 0.000 1.357 21 I CB -0.443 37.534 38.000 -0.038 0.000 1.051 21 I HN 0.369 nan 8.210 nan 0.000 0.409 22 A N 0.632 123.448 122.820 -0.008 0.000 1.883 22 A HA -0.246 4.140 4.320 0.110 0.000 0.217 22 A C 2.204 179.816 177.584 0.047 0.000 1.186 22 A CA 1.895 53.952 52.037 0.034 0.000 0.624 22 A CB -0.689 18.407 19.000 0.160 0.000 0.822 22 A HN 0.475 nan 8.150 nan 0.000 0.444 23 E N -0.949 119.277 120.200 0.043 0.000 2.110 23 E HA -0.126 4.290 4.350 0.110 0.000 0.193 23 E C 2.067 178.665 176.600 -0.004 0.000 0.988 23 E CA 1.535 57.951 56.400 0.027 0.000 0.804 23 E CB -0.349 29.311 29.700 -0.068 0.000 0.745 23 E HN 0.612 nan 8.360 nan 0.000 0.458 24 T N 1.642 116.177 114.554 -0.031 0.000 2.737 24 T HA -0.088 4.328 4.350 0.110 0.000 0.265 24 T C 1.990 176.648 174.700 -0.070 0.000 1.038 24 T CA 0.757 62.839 62.100 -0.030 0.000 1.144 24 T CB -0.153 68.698 68.868 -0.028 0.000 0.866 24 T HN 0.077 nan 8.240 nan 0.000 0.434 25 L N 0.719 121.843 121.223 -0.165 0.000 2.093 25 L HA -0.056 4.350 4.340 0.110 0.000 0.208 25 L C 3.047 179.827 176.870 -0.150 0.000 1.085 25 L CA 1.129 55.766 54.840 -0.339 0.000 0.755 25 L CB -0.676 41.134 42.059 -0.414 0.000 0.904 25 L HN 0.243 nan 8.230 nan 0.000 0.435 26 A N 0.186 122.969 122.820 -0.062 0.000 1.877 26 A HA -0.148 4.238 4.320 0.110 0.000 0.216 26 A C 2.518 180.124 177.584 0.036 0.000 1.186 26 A CA 1.613 53.650 52.037 0.000 0.000 0.620 26 A CB -0.728 18.289 19.000 0.029 0.000 0.822 26 A HN 0.380 nan 8.150 nan 0.000 0.443 27 A N -0.406 122.436 122.820 0.037 0.000 2.076 27 A HA -0.128 4.258 4.320 0.110 0.000 0.220 27 A C 1.994 179.628 177.584 0.085 0.000 1.160 27 A CA 1.324 53.394 52.037 0.054 0.000 0.653 27 A CB -0.362 18.664 19.000 0.044 0.000 0.801 27 A HN 0.536 nan 8.150 nan 0.000 0.455 28 R N -1.536 119.036 120.500 0.120 0.000 2.426 28 R HA 0.292 4.698 4.340 0.110 0.000 0.263 28 R C 1.068 177.521 176.300 0.254 0.000 0.961 28 R CA 0.474 56.709 56.100 0.223 0.000 1.086 28 R CB 0.057 30.600 30.300 0.405 0.000 1.186 28 R HN 0.617 nan 8.270 nan 0.000 0.537 29 G N 0.264 109.160 108.800 0.160 0.000 2.176 29 G HA2 -0.280 3.746 3.960 0.110 0.000 0.232 29 G HA3 -0.280 3.746 3.960 0.110 0.000 0.232 29 G C 0.242 175.227 174.900 0.142 0.000 0.986 29 G CA -0.097 45.088 45.100 0.141 0.000 0.643 29 G HN 0.486 nan 8.290 nan 0.000 0.522 30 A N 0.208 123.109 122.820 0.135 0.000 2.322 30 A HA 0.681 5.067 4.320 0.110 0.000 0.269 30 A C 0.430 178.029 177.584 0.026 0.000 1.094 30 A CA -0.015 52.072 52.037 0.083 0.000 0.807 30 A CB 0.460 19.451 19.000 -0.016 0.000 1.047 30 A HN 0.321 nan 8.150 nan 0.000 0.487 31 K N 1.366 121.776 120.400 0.017 0.000 2.267 31 K HA 0.443 4.829 4.320 0.110 0.000 0.282 31 K C -1.172 175.342 176.600 -0.143 0.000 1.078 31 K CA -0.238 56.041 56.287 -0.014 0.000 0.903 31 K CB 1.212 33.756 32.500 0.074 0.000 1.111 31 K HN 0.405 nan 8.250 nan 0.000 0.475 32 V N 5.011 124.826 119.914 -0.166 0.000 2.435 32 V HA 0.354 4.540 4.120 0.110 0.000 0.290 32 V C -0.253 175.659 176.094 -0.303 0.000 1.030 32 V CA -0.936 61.240 62.300 -0.206 0.000 0.881 32 V CB 1.304 33.057 31.823 -0.118 0.000 0.983 32 V HN 0.540 nan 8.190 nan 0.000 0.445 33 I N 4.085 124.467 120.570 -0.312 0.000 2.382 33 I HA 0.623 4.859 4.170 0.110 0.000 0.285 33 I C 0.727 176.739 176.117 -0.174 0.000 1.007 33 I CA 0.307 61.424 61.300 -0.305 0.000 1.142 33 I CB 1.531 39.320 38.000 -0.351 0.000 1.289 33 I HN 0.697 nan 8.210 nan 0.000 0.453 34 G N 3.322 112.036 108.800 -0.143 0.000 2.410 34 G HA2 0.723 4.749 3.960 0.110 0.000 0.330 34 G HA3 0.723 4.749 3.960 0.110 0.000 0.330 34 G C -0.500 174.355 174.900 -0.074 0.000 1.142 34 G CA -0.397 44.653 45.100 -0.084 0.000 0.902 34 G HN 0.500 nan 8.290 nan 0.000 0.491 35 T N -2.189 112.339 114.554 -0.044 0.000 2.916 35 T HA 0.839 5.255 4.350 0.110 0.000 0.292 35 T C -0.268 174.422 174.700 -0.017 0.000 1.055 35 T CA -0.224 61.855 62.100 -0.036 0.000 1.009 35 T CB 2.083 70.930 68.868 -0.037 0.000 1.118 35 T HN 1.568 nan 8.240 nan 0.000 0.497 36 A N 0.733 123.543 122.820 -0.016 0.000 2.569 36 A HA 0.759 5.145 4.320 0.110 0.000 0.290 36 A C 0.993 178.572 177.584 -0.008 0.000 1.136 36 A CA -0.213 51.821 52.037 -0.005 0.000 0.710 36 A CB 0.935 19.935 19.000 0.000 0.000 1.303 36 A HN 1.301 nan 8.150 nan 0.000 0.413 37 T N -1.675 112.876 114.554 -0.005 0.000 3.088 37 T HA 0.263 4.679 4.350 0.110 0.000 0.259 37 T C 0.746 175.443 174.700 -0.005 0.000 1.122 37 T CA 1.049 63.145 62.100 -0.006 0.000 1.095 37 T CB -0.643 68.222 68.868 -0.005 0.000 0.930 37 T HN 1.498 nan 8.240 nan 0.000 0.508 38 S N -0.440 115.258 115.700 -0.003 0.000 2.632 38 S HA 0.548 5.084 4.470 0.110 0.000 0.289 38 S C 0.498 175.096 174.600 -0.004 0.000 1.115 38 S CA -0.937 57.261 58.200 -0.003 0.000 0.889 38 S CB 2.141 65.341 63.200 -0.000 0.000 1.116 38 S HN -0.059 nan 8.310 nan 0.000 0.486 39 E N 1.301 121.498 120.200 -0.004 0.000 2.072 39 E HA -0.110 4.306 4.350 0.110 0.000 0.191 39 E C 1.313 177.910 176.600 -0.005 0.000 0.985 39 E CA 1.100 57.497 56.400 -0.005 0.000 0.801 39 E CB -0.489 29.208 29.700 -0.004 0.000 0.750 39 E HN 0.617 nan 8.360 nan 0.000 0.452 40 N N 0.490 119.189 118.700 -0.002 0.000 2.084 40 N HA -0.111 4.695 4.740 0.110 0.000 0.190 40 N C 1.874 177.386 175.510 0.002 0.000 1.030 40 N CA 1.475 54.526 53.050 0.001 0.000 0.849 40 N CB -0.759 37.731 38.487 0.004 0.000 1.012 40 N HN 0.265 nan 8.380 nan 0.000 0.423 41 G N 0.217 109.019 108.800 0.004 0.000 2.440 41 G HA2 -0.194 3.832 3.960 0.110 0.000 0.218 41 G HA3 -0.194 3.832 3.960 0.110 0.000 0.218 41 G C 1.597 176.495 174.900 -0.003 0.000 1.154 41 G CA 1.190 46.296 45.100 0.009 0.000 0.767 41 G HN 0.455 nan 8.290 nan 0.000 0.552 42 A N 0.119 122.930 122.820 -0.014 0.000 1.972 42 A HA -0.109 4.277 4.320 0.110 0.000 0.219 42 A C 2.267 179.822 177.584 -0.048 0.000 1.169 42 A CA 2.065 54.083 52.037 -0.032 0.000 0.635 42 A CB -0.436 18.549 19.000 -0.025 0.000 0.810 42 A HN 0.491 nan 8.150 nan 0.000 0.446 43 Q N -0.699 119.082 119.800 -0.031 0.000 2.083 43 Q HA -0.056 4.350 4.340 0.110 0.000 0.198 43 Q C 2.187 178.162 176.000 -0.042 0.000 0.969 43 Q CA 1.281 57.064 55.803 -0.033 0.000 0.838 43 Q CB -0.323 28.406 28.738 -0.014 0.000 0.900 43 Q HN 0.603 nan 8.270 nan 0.000 0.436 44 A N 0.729 123.539 122.820 -0.016 0.000 1.940 44 A HA -0.173 4.213 4.320 0.110 0.000 0.219 44 A C 1.943 179.498 177.584 -0.048 0.000 1.176 44 A CA 1.257 53.306 52.037 0.020 0.000 0.631 44 A CB -0.606 18.435 19.000 0.068 0.000 0.814 44 A HN 0.480 nan 8.150 nan 0.000 0.446 45 I N -0.541 119.935 120.570 -0.156 0.000 2.252 45 I HA -0.191 4.045 4.170 0.110 0.000 0.245 45 I C 2.590 178.343 176.117 -0.606 0.000 1.102 45 I CA 1.369 62.356 61.300 -0.522 0.000 1.385 45 I CB -0.250 37.580 38.000 -0.283 0.000 1.064 45 I HN 0.207 nan 8.210 nan 0.000 0.414 46 S N 0.358 115.888 115.700 -0.283 0.000 2.399 46 S HA -0.177 4.359 4.470 0.110 0.000 0.231 46 S C 1.548 176.049 174.600 -0.166 0.000 1.022 46 S CA 1.186 59.270 58.200 -0.194 0.000 0.983 46 S CB -0.310 62.837 63.200 -0.090 0.000 0.803 46 S HN 0.422 nan 8.310 nan 0.000 0.480 47 D N 0.898 121.218 120.400 -0.133 0.000 2.097 47 D HA -0.113 4.593 4.640 0.110 0.000 0.195 47 D C 1.800 178.102 176.300 0.004 0.000 0.989 47 D CA 1.317 55.293 54.000 -0.039 0.000 0.827 47 D CB -0.336 40.473 40.800 0.015 0.000 0.966 47 D HN 0.710 nan 8.370 nan 0.000 0.456 48 Y N -0.171 120.130 120.300 0.002 0.000 2.519 48 Y HA 0.243 4.854 4.550 0.102 0.000 0.287 48 Y C 1.921 177.821 175.900 0.000 0.000 1.128 48 Y CA 0.253 58.354 58.100 0.001 0.000 1.282 48 Y CB -0.745 37.713 38.460 -0.003 0.000 1.027 48 Y HN -0.110 nan 8.280 nan 0.000 0.551 49 L N 0.245 121.349 121.223 -0.198 0.000 2.270 49 L HA 0.208 4.614 4.340 0.110 0.000 0.210 49 L C 2.093 178.960 176.870 -0.005 0.000 1.104 49 L CA 0.652 55.449 54.840 -0.071 0.000 0.804 49 L CB -0.887 41.046 42.059 -0.210 0.000 0.937 49 L HN 0.582 nan 8.230 nan 0.000 0.450 50 G N 0.650 109.439 108.800 -0.020 0.000 2.611 50 G HA2 -0.464 3.562 3.960 0.110 0.000 0.301 50 G HA3 -0.464 3.562 3.960 0.110 0.000 0.301 50 G C 0.896 175.810 174.900 0.025 0.000 1.233 50 G CA 0.523 45.630 45.100 0.011 0.000 0.993 50 G HN 0.414 nan 8.290 nan 0.000 0.553 51 A N -0.121 122.721 122.820 0.036 0.000 2.239 51 A HA 0.184 4.569 4.320 0.110 0.000 0.209 51 A C 1.845 179.469 177.584 0.067 0.000 1.171 51 A CA 1.787 53.853 52.037 0.048 0.000 0.768 51 A CB -0.278 18.745 19.000 0.038 0.000 0.790 51 A HN 0.537 nan 8.150 nan 0.000 0.478 52 N N -0.249 118.485 118.700 0.057 0.000 2.280 52 N HA 0.240 5.046 4.740 0.110 0.000 0.192 52 N C 0.682 176.218 175.510 0.042 0.000 1.109 52 N CA 1.021 54.106 53.050 0.058 0.000 0.855 52 N CB 0.887 39.402 38.487 0.047 0.000 0.974 52 N HN 0.522 nan 8.380 nan 0.000 0.482 53 G N -0.443 108.385 108.800 0.047 0.000 2.364 53 G HA2 0.353 4.379 3.960 0.110 0.000 0.286 53 G HA3 0.353 4.379 3.960 0.110 0.000 0.286 53 G C -1.771 173.138 174.900 0.016 0.000 1.241 53 G CA -0.534 44.552 45.100 -0.024 0.000 0.887 53 G HN 0.032 nan 8.290 nan 0.000 0.484 54 K N -1.038 119.306 120.400 -0.093 0.000 2.568 54 K HA 0.593 4.979 4.320 0.110 0.000 0.273 54 K C -0.758 175.772 176.600 -0.117 0.000 0.951 54 K CA -0.367 55.902 56.287 -0.031 0.000 0.854 54 K CB 1.918 34.522 32.500 0.174 0.000 1.424 54 K HN 1.098 nan 8.250 nan 0.000 0.427 55 G N 2.842 111.581 108.800 -0.102 0.000 2.379 55 G HA2 0.658 4.684 3.960 0.110 0.000 0.327 55 G HA3 0.658 4.684 3.960 0.110 0.000 0.327 55 G C -1.157 173.710 174.900 -0.055 0.000 1.145 55 G CA -0.617 44.417 45.100 -0.110 0.000 0.905 55 G HN 0.385 nan 8.290 nan 0.000 0.466 56 L N 1.483 122.676 121.223 -0.049 0.000 2.388 56 L HA 0.501 4.907 4.340 0.110 0.000 0.264 56 L C -0.039 176.816 176.870 -0.025 0.000 0.998 56 L CA -0.935 53.889 54.840 -0.026 0.000 0.817 56 L CB 2.744 44.792 42.059 -0.018 0.000 1.338 56 L HN 0.515 nan 8.230 nan 0.000 0.414 57 M N 3.740 123.331 119.600 -0.016 0.000 2.162 57 M HA 0.467 5.013 4.480 0.110 0.000 0.356 57 M C -1.566 174.725 176.300 -0.016 0.000 1.303 57 M CA -0.245 55.046 55.300 -0.015 0.000 1.116 57 M CB 0.895 33.489 32.600 -0.010 0.000 1.632 57 M HN 0.472 nan 8.290 nan 0.000 0.469 58 L N 5.913 127.126 121.223 -0.018 0.000 2.455 58 L HA 0.541 4.947 4.340 0.110 0.000 0.264 58 L C -1.788 175.070 176.870 -0.020 0.000 0.968 58 L CA -0.268 54.559 54.840 -0.021 0.000 0.827 58 L CB 2.172 44.214 42.059 -0.028 0.000 1.317 58 L HN 0.797 nan 8.230 nan 0.000 0.407 59 N N 2.912 121.600 118.700 -0.020 0.000 2.564 59 N HA 0.270 5.076 4.740 0.110 0.000 0.248 59 N C 0.766 176.261 175.510 -0.025 0.000 0.986 59 N CA -0.211 52.827 53.050 -0.019 0.000 0.921 59 N CB 1.386 39.865 38.487 -0.014 0.000 1.136 59 N HN 0.551 nan 8.380 nan 0.000 0.509 60 V N 1.126 121.022 119.914 -0.031 0.000 2.982 60 V HA -0.117 4.069 4.120 0.110 0.000 0.265 60 V C 1.400 177.472 176.094 -0.036 0.000 1.122 60 V CA 2.110 64.386 62.300 -0.040 0.000 1.143 60 V CB -1.568 30.226 31.823 -0.047 0.000 0.726 60 V HN 0.761 nan 8.190 nan 0.000 0.507 61 T N -3.665 110.873 114.554 -0.026 0.000 3.069 61 T HA 0.171 4.587 4.350 0.110 0.000 0.252 61 T C 0.396 175.089 174.700 -0.011 0.000 1.053 61 T CA 0.421 62.510 62.100 -0.018 0.000 0.964 61 T CB -0.053 68.805 68.868 -0.016 0.000 1.005 61 T HN 0.512 nan 8.240 nan 0.000 0.532 62 D N 1.712 122.104 120.400 -0.014 0.000 2.414 62 D HA 0.402 5.108 4.640 0.110 0.000 0.232 62 D C -1.970 174.321 176.300 -0.015 0.000 1.070 62 D CA -2.670 51.324 54.000 -0.010 0.000 0.839 62 D CB 2.155 42.950 40.800 -0.009 0.000 1.079 62 D HN -0.117 nan 8.370 nan 0.000 0.521 63 P HA -0.170 nan 4.420 nan 0.000 0.215 63 P C 1.060 178.350 177.300 -0.017 0.000 1.157 63 P CA 1.794 64.884 63.100 -0.016 0.000 0.874 63 P CB 0.250 31.948 31.700 -0.004 0.000 0.790 64 A N -0.649 122.165 122.820 -0.010 0.000 1.892 64 A HA -0.260 4.126 4.320 0.110 0.000 0.218 64 A C 2.544 180.121 177.584 -0.011 0.000 1.188 64 A CA 2.515 54.547 52.037 -0.009 0.000 0.631 64 A CB -1.739 17.258 19.000 -0.005 0.000 0.822 64 A HN 0.238 nan 8.150 nan 0.000 0.447 65 S N -0.494 115.198 115.700 -0.013 0.000 2.368 65 S HA -0.132 4.404 4.470 0.110 0.000 0.225 65 S C 1.926 176.514 174.600 -0.020 0.000 1.030 65 S CA 1.456 59.647 58.200 -0.015 0.000 0.999 65 S CB -0.574 62.617 63.200 -0.015 0.000 0.844 65 S HN 0.477 nan 8.310 nan 0.000 0.459 66 I N 1.233 121.786 120.570 -0.028 0.000 2.163 66 I HA -0.181 4.055 4.170 0.110 0.000 0.243 66 I C 2.733 178.831 176.117 -0.031 0.000 1.085 66 I CA 1.852 63.130 61.300 -0.037 0.000 1.347 66 I CB -0.488 37.479 38.000 -0.054 0.000 1.044 66 I HN 0.484 nan 8.210 nan 0.000 0.408 67 E N 0.566 120.750 120.200 -0.027 0.000 2.051 67 E HA -0.263 4.153 4.350 0.110 0.000 0.192 67 E C 2.306 178.899 176.600 -0.012 0.000 0.991 67 E CA 1.668 58.056 56.400 -0.020 0.000 0.799 67 E CB -0.015 29.676 29.700 -0.016 0.000 0.748 67 E HN 0.324 nan 8.360 nan 0.000 0.449 68 S N -0.438 115.256 115.700 -0.010 0.000 2.359 68 S HA -0.157 4.379 4.470 0.110 0.000 0.224 68 S C 2.052 176.652 174.600 -0.000 0.000 1.035 68 S CA 1.520 59.718 58.200 -0.004 0.000 1.018 68 S CB -0.331 62.867 63.200 -0.004 0.000 0.876 68 S HN 0.236 nan 8.310 nan 0.000 0.448 69 V N 2.425 122.336 119.914 -0.006 0.000 2.295 69 V HA -0.128 4.058 4.120 0.110 0.000 0.246 69 V C 2.546 178.642 176.094 0.003 0.000 1.049 69 V CA 1.499 63.796 62.300 -0.004 0.000 1.024 69 V CB -0.681 31.131 31.823 -0.017 0.000 0.648 69 V HN 0.453 nan 8.190 nan 0.000 0.447 70 L N -0.147 121.073 121.223 -0.006 0.000 2.083 70 L HA -0.188 4.218 4.340 0.110 0.000 0.209 70 L C 2.501 179.380 176.870 0.016 0.000 1.083 70 L CA 2.071 56.910 54.840 -0.001 0.000 0.752 70 L CB -1.256 40.795 42.059 -0.013 0.000 0.899 70 L HN 0.524 nan 8.230 nan 0.000 0.433 71 E N 0.089 120.296 120.200 0.012 0.000 2.077 71 E HA -0.234 4.182 4.350 0.110 0.000 0.193 71 E C 2.129 178.747 176.600 0.030 0.000 0.989 71 E CA 1.260 57.670 56.400 0.016 0.000 0.800 71 E CB 0.189 29.893 29.700 0.008 0.000 0.746 71 E HN 0.404 nan 8.360 nan 0.000 0.452 72 K N 0.057 120.479 120.400 0.037 0.000 2.097 72 K HA -0.106 4.280 4.320 0.110 0.000 0.205 72 K C 2.181 178.852 176.600 0.119 0.000 1.050 72 K CA 1.226 57.549 56.287 0.059 0.000 0.938 72 K CB -0.080 32.454 32.500 0.056 0.000 0.718 72 K HN 0.231 nan 8.250 nan 0.000 0.442 73 I N 0.742 121.390 120.570 0.130 0.000 2.252 73 I HA -0.259 3.977 4.170 0.110 0.000 0.245 73 I C 2.366 178.612 176.117 0.215 0.000 1.102 73 I CA 1.194 62.630 61.300 0.226 0.000 1.385 73 I CB -0.211 37.838 38.000 0.082 0.000 1.064 73 I HN 0.111 nan 8.210 nan 0.000 0.414 74 R N 0.782 121.347 120.500 0.108 0.000 2.081 74 R HA -0.134 4.272 4.340 0.110 0.000 0.235 74 R C 2.491 178.824 176.300 0.055 0.000 1.131 74 R CA 1.536 57.681 56.100 0.075 0.000 0.960 74 R CB -0.484 29.841 30.300 0.042 0.000 0.856 74 R HN 0.372 nan 8.270 nan 0.000 0.436 75 A N 0.795 123.638 122.820 0.039 0.000 1.877 75 A HA -0.224 4.162 4.320 0.110 0.000 0.216 75 A C 2.019 179.574 177.584 -0.048 0.000 1.186 75 A CA 1.641 53.677 52.037 -0.001 0.000 0.620 75 A CB -0.348 18.650 19.000 -0.003 0.000 0.822 75 A HN 0.407 nan 8.150 nan 0.000 0.443 76 E N -2.356 117.799 120.200 -0.075 0.000 2.190 76 E HA 0.025 4.441 4.350 0.110 0.000 0.191 76 E C 1.265 177.549 176.600 -0.528 0.000 0.978 76 E CA 0.650 56.849 56.400 -0.335 0.000 0.839 76 E CB 0.048 29.448 29.700 -0.501 0.000 0.787 76 E HN 0.613 nan 8.360 nan 0.000 0.473 77 F N -0.776 119.169 119.950 -0.008 0.000 2.537 77 F HA 0.442 5.043 4.527 0.124 0.000 0.275 77 F C 1.209 177.008 175.800 -0.001 0.000 0.947 77 F CA 0.465 58.463 58.000 -0.004 0.000 1.238 77 F CB 0.747 39.743 39.000 -0.005 0.000 1.071 77 F HN 0.151 nan 8.300 nan 0.000 0.749 78 G N -0.136 108.789 108.800 0.207 0.000 2.278 78 G HA2 0.064 4.090 3.960 0.110 0.000 0.265 78 G HA3 0.064 4.090 3.960 0.110 0.000 0.265 78 G C -1.559 173.396 174.900 0.092 0.000 1.329 78 G CA -1.062 44.105 45.100 0.112 0.000 1.017 78 G HN -0.144 nan 8.290 nan 0.000 0.472 79 E N -0.061 120.177 120.200 0.063 0.000 2.331 79 E HA 0.463 4.879 4.350 0.110 0.000 0.272 79 E C 0.406 177.030 176.600 0.041 0.000 1.036 79 E CA -0.452 55.975 56.400 0.045 0.000 0.864 79 E CB 1.730 31.453 29.700 0.037 0.000 1.035 79 E HN 0.472 nan 8.360 nan 0.000 0.408 80 V N 3.932 123.860 119.914 0.024 0.000 2.521 80 V HA -0.036 4.150 4.120 0.110 0.000 0.286 80 V C 1.044 177.155 176.094 0.030 0.000 1.034 80 V CA 0.317 62.623 62.300 0.011 0.000 1.045 80 V CB 0.574 32.391 31.823 -0.011 0.000 0.974 80 V HN 0.579 nan 8.190 nan 0.000 0.480 81 D N 3.761 124.188 120.400 0.045 0.000 2.324 81 D HA 0.221 4.927 4.640 0.110 0.000 0.212 81 D C 0.372 176.715 176.300 0.072 0.000 0.984 81 D CA 0.917 54.969 54.000 0.088 0.000 0.885 81 D CB 0.972 41.849 40.800 0.129 0.000 0.996 81 D HN 0.418 nan 8.370 nan 0.000 0.505 82 I N 1.744 122.337 120.570 0.040 0.000 2.439 82 I HA 0.205 4.441 4.170 0.110 0.000 0.285 82 I C -1.159 174.947 176.117 -0.019 0.000 1.021 82 I CA -0.888 60.422 61.300 0.017 0.000 1.091 82 I CB 2.574 40.584 38.000 0.017 0.000 1.242 82 I HN -0.205 nan 8.210 nan 0.000 0.439 83 L N 8.639 129.850 121.223 -0.019 0.000 2.305 83 L HA 0.619 5.025 4.340 0.110 0.000 0.284 83 L C -0.995 175.857 176.870 -0.030 0.000 1.013 83 L CA -0.341 54.482 54.840 -0.029 0.000 0.819 83 L CB 1.610 43.657 42.059 -0.021 0.000 1.227 83 L HN 0.320 nan 8.230 nan 0.000 0.417 84 V N 5.313 125.203 119.914 -0.040 0.000 2.326 84 V HA 0.423 4.609 4.120 0.110 0.000 0.281 84 V C -0.264 175.808 176.094 -0.035 0.000 1.015 84 V CA -0.721 61.557 62.300 -0.036 0.000 0.823 84 V CB 1.102 32.898 31.823 -0.045 0.000 1.009 84 V HN 0.718 nan 8.190 nan 0.000 0.436 85 N N 4.669 123.350 118.700 -0.031 0.000 2.555 85 N HA 0.114 4.920 4.740 0.110 0.000 0.244 85 N C 0.760 176.249 175.510 -0.035 0.000 1.114 85 N CA 0.078 53.105 53.050 -0.039 0.000 0.963 85 N CB 0.746 39.206 38.487 -0.045 0.000 1.276 85 N HN 0.707 nan 8.380 nan 0.000 0.510 86 N N 1.187 119.869 118.700 -0.030 0.000 2.348 86 N HA 0.008 4.814 4.740 0.110 0.000 0.183 86 N C 0.115 175.617 175.510 -0.014 0.000 1.094 86 N CA -0.180 52.858 53.050 -0.019 0.000 0.885 86 N CB 0.557 39.036 38.487 -0.013 0.000 1.065 86 N HN 0.380 nan 8.380 nan 0.000 0.472 87 A N 0.567 123.375 122.820 -0.021 0.000 2.561 87 A HA 0.477 4.863 4.320 0.110 0.000 0.234 87 A C 0.578 178.154 177.584 -0.014 0.000 1.055 87 A CA 0.855 52.882 52.037 -0.017 0.000 0.756 87 A CB -0.159 18.825 19.000 -0.026 0.000 0.986 87 A HN 0.414 nan 8.150 nan 0.000 0.505 88 G N 0.170 108.972 108.800 0.003 0.000 2.387 88 G HA2 0.576 4.602 3.960 0.110 0.000 0.294 88 G HA3 0.576 4.602 3.960 0.110 0.000 0.294 88 G C -0.908 174.017 174.900 0.042 0.000 1.509 88 G CA -0.113 45.000 45.100 0.022 0.000 0.806 88 G HN 1.717 nan 8.290 nan 0.000 0.546 89 I N -2.447 118.162 120.570 0.065 0.000 3.279 89 I HA 0.955 5.191 4.170 0.110 0.000 0.315 89 I C -0.350 175.807 176.117 0.066 0.000 1.225 89 I CA -1.096 60.230 61.300 0.042 0.000 0.947 89 I CB 2.245 40.252 38.000 0.013 0.000 1.293 89 I HN 0.845 nan 8.210 nan 0.000 0.468 90 T N -0.258 114.286 114.554 -0.016 0.000 2.900 90 T HA 0.646 5.062 4.350 0.110 0.000 0.295 90 T C -0.417 174.259 174.700 -0.040 0.000 1.044 90 T CA -0.830 61.225 62.100 -0.075 0.000 0.995 90 T CB 2.131 70.845 68.868 -0.257 0.000 1.072 90 T HN 0.741 nan 8.240 nan 0.000 0.473 91 R N 2.208 122.696 120.500 -0.020 0.000 2.638 91 R HA 0.239 4.645 4.340 0.110 0.000 0.261 91 R C -1.226 175.081 176.300 0.012 0.000 1.515 91 R CA -0.561 55.540 56.100 0.001 0.000 1.623 91 R CB 0.354 30.666 30.300 0.020 0.000 1.347 91 R HN 0.733 nan 8.270 nan 0.000 0.705 92 D N 1.499 121.891 120.400 -0.014 0.000 2.449 92 D HA 0.172 4.878 4.640 0.110 0.000 0.236 92 D C 0.254 176.566 176.300 0.020 0.000 1.149 92 D CA 0.853 54.851 54.000 -0.003 0.000 0.878 92 D CB 0.670 41.453 40.800 -0.030 0.000 1.198 92 D HN 0.109 nan 8.370 nan 0.000 0.446 93 N N 0.049 118.769 118.700 0.033 0.000 4.851 93 N HA 0.058 4.864 4.740 0.110 0.000 0.190 93 N C -1.029 174.509 175.510 0.045 0.000 1.101 93 N CA -0.548 52.524 53.050 0.037 0.000 0.958 93 N CB 0.649 39.161 38.487 0.042 0.000 1.570 93 N HN 0.165 nan 8.380 nan 0.000 0.601 94 L N 1.806 123.050 121.223 0.035 0.000 2.467 94 L HA 0.127 4.533 4.340 0.110 0.000 0.270 94 L C 2.085 178.978 176.870 0.038 0.000 1.205 94 L CA -0.476 54.385 54.840 0.035 0.000 0.828 94 L CB 0.323 42.396 42.059 0.024 0.000 1.101 94 L HN 0.582 nan 8.230 nan 0.000 0.479 95 L N 2.903 124.149 121.223 0.038 0.000 2.010 95 L HA -0.287 4.119 4.340 0.110 0.000 0.219 95 L C 2.301 179.179 176.870 0.014 0.000 1.077 95 L CA 2.117 56.975 54.840 0.029 0.000 0.773 95 L CB -0.330 41.736 42.059 0.012 0.000 0.892 95 L HN 0.655 nan 8.230 nan 0.000 0.436 96 M N -1.598 118.007 119.600 0.008 0.000 2.539 96 M HA -0.163 4.383 4.480 0.110 0.000 0.261 96 M C 1.727 178.031 176.300 0.008 0.000 1.069 96 M CA 1.257 56.558 55.300 0.002 0.000 1.081 96 M CB -0.262 32.339 32.600 0.001 0.000 1.412 96 M HN 0.231 nan 8.290 nan 0.000 0.482 97 R N -0.577 119.934 120.500 0.017 0.000 2.397 97 R HA 0.300 4.706 4.340 0.110 0.000 0.241 97 R C 0.447 176.766 176.300 0.031 0.000 0.914 97 R CA -0.182 55.930 56.100 0.020 0.000 1.071 97 R CB 0.465 30.777 30.300 0.019 0.000 1.116 97 R HN 0.309 nan 8.270 nan 0.000 0.524 98 M N 2.418 122.044 119.600 0.042 0.000 2.194 98 M HA 0.125 4.671 4.480 0.110 0.000 0.347 98 M C -0.638 175.702 176.300 0.066 0.000 1.439 98 M CA 0.266 55.607 55.300 0.069 0.000 1.131 98 M CB 0.472 33.136 32.600 0.106 0.000 1.733 98 M HN -0.194 nan 8.290 nan 0.000 0.467 99 K N 3.415 123.856 120.400 0.068 0.000 2.237 99 K HA 0.062 4.448 4.320 0.110 0.000 0.270 99 K C 0.328 176.986 176.600 0.097 0.000 1.015 99 K CA -0.671 55.653 56.287 0.062 0.000 0.949 99 K CB 0.622 33.152 32.500 0.050 0.000 0.976 99 K HN 0.619 nan 8.250 nan 0.000 0.472 100 D N 1.831 122.278 120.400 0.077 0.000 2.133 100 D HA -0.195 4.511 4.640 0.110 0.000 0.192 100 D C 1.391 177.787 176.300 0.161 0.000 1.001 100 D CA 1.481 55.545 54.000 0.107 0.000 0.844 100 D CB 0.154 40.990 40.800 0.060 0.000 0.944 100 D HN 0.489 nan 8.370 nan 0.000 0.447 101 E N 0.525 120.788 120.200 0.105 0.000 2.204 101 E HA -0.141 4.275 4.350 0.110 0.000 0.195 101 E C 1.936 178.590 176.600 0.091 0.000 0.990 101 E CA 0.573 57.026 56.400 0.089 0.000 0.821 101 E CB -0.154 29.579 29.700 0.055 0.000 0.750 101 E HN 0.552 nan 8.360 nan 0.000 0.477 102 E N -0.193 120.071 120.200 0.107 0.000 2.152 102 E HA -0.130 4.286 4.350 0.110 0.000 0.192 102 E C 1.850 178.523 176.600 0.122 0.000 0.983 102 E CA 0.421 56.877 56.400 0.093 0.000 0.818 102 E CB -0.147 29.608 29.700 0.093 0.000 0.758 102 E HN 0.371 nan 8.360 nan 0.000 0.467 103 W N 2.301 123.609 121.300 0.013 0.000 2.408 103 W HA -0.090 4.637 4.660 0.113 0.000 0.311 103 W C 1.438 177.963 176.519 0.009 0.000 1.190 103 W CA 0.958 58.311 57.345 0.013 0.000 1.321 103 W CB -0.332 29.133 29.460 0.008 0.000 1.143 103 W HN 0.001 nan 8.180 nan 0.000 0.501 104 N N 1.250 120.056 118.700 0.176 0.000 2.104 104 N HA -0.201 4.605 4.740 0.110 0.000 0.190 104 N C 1.105 176.580 175.510 -0.058 0.000 1.024 104 N CA 2.136 55.224 53.050 0.063 0.000 0.853 104 N CB -0.960 37.604 38.487 0.128 0.000 1.008 104 N HN 0.187 nan 8.380 nan 0.000 0.424 105 D N 0.830 121.211 120.400 -0.031 0.000 2.117 105 D HA -0.061 4.644 4.640 0.110 0.000 0.197 105 D C 2.044 178.289 176.300 -0.091 0.000 0.987 105 D CA 0.396 54.369 54.000 -0.044 0.000 0.829 105 D CB -0.128 40.664 40.800 -0.013 0.000 0.961 105 D HN 0.154 nan 8.370 nan 0.000 0.460 106 I N 1.204 121.693 120.570 -0.135 0.000 2.226 106 I HA -0.198 4.038 4.170 0.110 0.000 0.245 106 I C 2.334 178.302 176.117 -0.250 0.000 1.100 106 I CA 0.679 61.882 61.300 -0.163 0.000 1.374 106 I CB -0.678 37.217 38.000 -0.175 0.000 1.057 106 I HN 0.021 nan 8.210 nan 0.000 0.413 107 I N 0.581 120.916 120.570 -0.391 0.000 2.226 107 I HA -0.265 3.971 4.170 0.110 0.000 0.245 107 I C 2.523 178.517 176.117 -0.205 0.000 1.100 107 I CA 1.362 62.435 61.300 -0.377 0.000 1.374 107 I CB -1.116 36.595 38.000 -0.482 0.000 1.057 107 I HN 0.369 nan 8.210 nan 0.000 0.413 108 E N 0.371 120.484 120.200 -0.145 0.000 2.107 108 E HA -0.164 4.252 4.350 0.110 0.000 0.191 108 E C 1.989 178.541 176.600 -0.079 0.000 0.982 108 E CA 1.642 57.992 56.400 -0.083 0.000 0.809 108 E CB 0.213 29.885 29.700 -0.047 0.000 0.756 108 E HN 0.393 nan 8.360 nan 0.000 0.459 109 T N 0.584 115.087 114.554 -0.083 0.000 2.937 109 T HA -0.007 4.409 4.350 0.110 0.000 0.260 109 T C 1.281 175.933 174.700 -0.081 0.000 1.051 109 T CA 0.989 63.049 62.100 -0.067 0.000 1.141 109 T CB -0.071 68.769 68.868 -0.046 0.000 0.879 109 T HN 0.112 nan 8.240 nan 0.000 0.459 110 N N 0.150 118.784 118.700 -0.110 0.000 2.356 110 N HA 0.229 5.035 4.740 0.110 0.000 0.178 110 N C 1.173 176.586 175.510 -0.162 0.000 1.075 110 N CA 0.164 53.135 53.050 -0.131 0.000 0.889 110 N CB 0.242 38.636 38.487 -0.156 0.000 0.999 110 N HN 0.203 nan 8.380 nan 0.000 0.464 111 L N -0.736 120.386 121.223 -0.168 0.000 2.675 111 L HA 0.337 4.743 4.340 0.110 0.000 0.178 111 L C 1.629 178.398 176.870 -0.169 0.000 1.135 111 L CA 1.009 55.743 54.840 -0.176 0.000 0.855 111 L CB -0.741 41.211 42.059 -0.178 0.000 1.235 111 L HN -0.169 nan 8.230 nan 0.000 0.499 112 S N 0.150 115.779 115.700 -0.120 0.000 2.419 112 S HA -0.176 4.359 4.470 0.110 0.000 0.235 112 S C 1.994 176.579 174.600 -0.025 0.000 1.019 112 S CA 1.420 59.594 58.200 -0.044 0.000 0.982 112 S CB -0.584 62.609 63.200 -0.012 0.000 0.789 112 S HN 0.742 nan 8.310 nan 0.000 0.490 113 S N 1.427 117.078 115.700 -0.082 0.000 2.382 113 S HA -0.065 4.471 4.470 0.110 0.000 0.228 113 S C 1.851 176.364 174.600 -0.145 0.000 1.027 113 S CA 1.117 59.261 58.200 -0.094 0.000 0.991 113 S CB -0.747 62.401 63.200 -0.085 0.000 0.823 113 S HN 0.324 nan 8.310 nan 0.000 0.469 114 V N 1.498 121.291 119.914 -0.201 0.000 2.343 114 V HA -0.095 4.091 4.120 0.110 0.000 0.247 114 V C 2.157 177.992 176.094 -0.431 0.000 1.051 114 V CA 1.981 64.112 62.300 -0.281 0.000 1.036 114 V CB -1.176 30.448 31.823 -0.331 0.000 0.654 114 V HN 0.576 nan 8.190 nan 0.000 0.451 115 F N 1.689 121.227 119.950 -0.687 0.000 2.075 115 F HA -0.153 4.441 4.527 0.112 0.000 0.297 115 F C 2.563 178.247 175.800 -0.193 0.000 1.113 115 F CA 1.734 59.368 58.000 -0.608 0.000 1.218 115 F CB -0.492 38.255 39.000 -0.422 0.000 0.984 115 F HN -0.063 nan 8.300 nan 0.000 0.472 116 R N 0.113 120.289 120.500 -0.541 0.000 2.083 116 R HA -0.153 4.253 4.340 0.110 0.000 0.237 116 R C 2.273 178.362 176.300 -0.351 0.000 1.137 116 R CA 1.621 57.393 56.100 -0.547 0.000 0.951 116 R CB -0.752 29.409 30.300 -0.232 0.000 0.851 116 R HN 0.328 nan 8.270 nan 0.000 0.434 117 L N 0.472 121.561 121.223 -0.224 0.000 2.056 117 L HA -0.106 4.300 4.340 0.110 0.000 0.207 117 L C 2.297 179.098 176.870 -0.115 0.000 1.078 117 L CA 1.596 56.350 54.840 -0.143 0.000 0.749 117 L CB -1.048 40.950 42.059 -0.102 0.000 0.901 117 L HN 0.173 nan 8.230 nan 0.000 0.433 118 S N -0.160 115.484 115.700 -0.093 0.000 2.353 118 S HA -0.247 4.289 4.470 0.110 0.000 0.222 118 S C 1.938 176.523 174.600 -0.025 0.000 1.035 118 S CA 1.543 59.750 58.200 0.011 0.000 1.025 118 S CB -0.192 63.136 63.200 0.213 0.000 0.902 118 S HN 0.348 nan 8.310 nan 0.000 0.440 119 K N 1.337 121.665 120.400 -0.119 0.000 2.152 119 K HA -0.038 4.348 4.320 0.110 0.000 0.206 119 K C 1.894 178.426 176.600 -0.113 0.000 1.048 119 K CA 1.153 57.357 56.287 -0.139 0.000 0.933 119 K CB -0.267 32.024 32.500 -0.349 0.000 0.721 119 K HN 0.327 nan 8.250 nan 0.000 0.447 120 A N 0.453 123.196 122.820 -0.129 0.000 2.167 120 A HA 0.000 4.386 4.320 0.110 0.000 0.214 120 A C 1.722 179.276 177.584 -0.050 0.000 1.151 120 A CA 1.104 53.089 52.037 -0.087 0.000 0.735 120 A CB -0.015 18.927 19.000 -0.096 0.000 0.802 120 A HN 0.287 nan 8.150 nan 0.000 0.467 121 V N -5.055 114.835 119.914 -0.040 0.000 3.556 121 V HA 0.187 4.373 4.120 0.110 0.000 0.287 121 V C 1.826 177.915 176.094 -0.009 0.000 1.422 121 V CA 0.963 63.251 62.300 -0.020 0.000 1.038 121 V CB -0.335 31.478 31.823 -0.018 0.000 0.850 121 V HN 0.221 nan 8.190 nan 0.000 0.437 122 M N 1.514 121.108 119.600 -0.010 0.000 2.065 122 M HA -0.061 4.485 4.480 0.110 0.000 0.259 122 M C 2.332 178.633 176.300 0.001 0.000 1.071 122 M CA 2.151 57.450 55.300 -0.002 0.000 1.109 122 M CB -0.636 31.965 32.600 0.002 0.000 1.313 122 M HN 0.252 nan 8.290 nan 0.000 0.408 123 R N -0.082 120.418 120.500 -0.000 0.000 2.136 123 R HA -0.231 4.175 4.340 0.110 0.000 0.242 123 R C 2.154 178.459 176.300 0.009 0.000 1.131 123 R CA 2.102 58.204 56.100 0.004 0.000 0.937 123 R CB -1.646 28.655 30.300 0.003 0.000 0.863 123 R HN 0.589 nan 8.270 nan 0.000 0.435 124 A N 0.880 123.707 122.820 0.010 0.000 1.978 124 A HA -0.161 4.224 4.320 0.110 0.000 0.220 124 A C 2.328 179.928 177.584 0.026 0.000 1.170 124 A CA 1.643 53.690 52.037 0.018 0.000 0.636 124 A CB -0.428 18.584 19.000 0.019 0.000 0.810 124 A HN 0.259 nan 8.150 nan 0.000 0.448 125 M N -1.378 118.235 119.600 0.023 0.000 2.099 125 M HA -0.137 4.409 4.480 0.110 0.000 0.262 125 M C 2.275 178.590 176.300 0.026 0.000 1.067 125 M CA 1.257 56.575 55.300 0.029 0.000 1.124 125 M CB -0.416 32.190 32.600 0.010 0.000 1.353 125 M HN 0.316 nan 8.290 nan 0.000 0.410 126 M N 0.461 120.070 119.600 0.014 0.000 2.080 126 M HA -0.203 4.342 4.480 0.110 0.000 0.260 126 M C 1.960 178.272 176.300 0.019 0.000 1.068 126 M CA 1.878 57.185 55.300 0.012 0.000 1.109 126 M CB -1.283 31.321 32.600 0.007 0.000 1.342 126 M HN 0.223 nan 8.290 nan 0.000 0.405 127 K N 0.098 120.510 120.400 0.020 0.000 2.026 127 K HA -0.172 4.213 4.320 0.110 0.000 0.208 127 K C 2.053 178.670 176.600 0.029 0.000 1.048 127 K CA 1.257 57.556 56.287 0.021 0.000 0.929 127 K CB -0.296 32.215 32.500 0.018 0.000 0.713 127 K HN 0.269 nan 8.250 nan 0.000 0.439 128 K N 1.281 121.705 120.400 0.039 0.000 2.442 128 K HA -0.113 4.273 4.320 0.110 0.000 0.198 128 K C 0.246 176.889 176.600 0.071 0.000 1.042 128 K CA 0.481 56.798 56.287 0.051 0.000 0.958 128 K CB 0.052 32.591 32.500 0.065 0.000 0.766 128 K HN 0.025 nan 8.250 nan 0.000 0.474 129 R N 0.838 121.377 120.500 0.066 0.000 3.332 129 R HA -0.206 4.200 4.340 0.110 0.000 0.263 129 R C -1.480 174.903 176.300 0.138 0.000 1.053 129 R CA 0.924 57.066 56.100 0.069 0.000 0.705 129 R CB -1.842 28.491 30.300 0.054 0.000 1.166 129 R HN 0.601 nan 8.270 nan 0.000 0.427 130 H N -1.821 117.251 119.070 0.003 0.000 3.057 130 H HA 0.505 5.107 4.556 0.077 0.000 0.308 130 H C -0.798 174.533 175.328 0.006 0.000 1.276 130 H CA 0.331 56.381 56.048 0.003 0.000 1.325 130 H CB 1.895 31.659 29.762 0.004 0.000 1.963 130 H HN 0.430 nan 8.280 nan 0.000 0.524 131 G N 2.735 111.243 108.800 -0.487 0.000 2.325 131 G HA2 0.381 4.407 3.960 0.110 0.000 0.297 131 G HA3 0.381 4.407 3.960 0.110 0.000 0.297 131 G C -2.026 172.732 174.900 -0.236 0.000 1.448 131 G CA -0.918 44.065 45.100 -0.196 0.000 0.838 131 G HN 0.465 nan 8.290 nan 0.000 0.579 132 R N -0.125 120.319 120.500 -0.094 0.000 2.533 132 R HA 0.544 4.950 4.340 0.110 0.000 0.288 132 R C -1.193 175.088 176.300 -0.031 0.000 1.039 132 R CA -0.662 55.398 56.100 -0.067 0.000 0.909 132 R CB 1.918 32.205 30.300 -0.023 0.000 1.195 132 R HN 0.520 nan 8.270 nan 0.000 0.438 133 I N 4.884 125.437 120.570 -0.028 0.000 2.447 133 I HA 0.482 4.718 4.170 0.110 0.000 0.287 133 I C -0.344 175.771 176.117 -0.003 0.000 1.023 133 I CA -0.636 60.661 61.300 -0.005 0.000 1.083 133 I CB 1.797 39.807 38.000 0.018 0.000 1.245 133 I HN 0.395 nan 8.210 nan 0.000 0.434 134 I N 5.279 125.846 120.570 -0.004 0.000 2.499 134 I HA 0.363 4.599 4.170 0.110 0.000 0.288 134 I C -0.457 175.656 176.117 -0.007 0.000 1.048 134 I CA -0.322 60.975 61.300 -0.006 0.000 1.062 134 I CB 2.370 40.365 38.000 -0.009 0.000 1.238 134 I HN 0.427 nan 8.210 nan 0.000 0.426 135 T N 6.092 120.643 114.554 -0.005 0.000 2.823 135 T HA 0.503 4.919 4.350 0.110 0.000 0.279 135 T C -0.072 174.611 174.700 -0.028 0.000 0.998 135 T CA -0.473 61.618 62.100 -0.015 0.000 0.994 135 T CB 1.576 70.442 68.868 -0.004 0.000 0.960 135 T HN 0.172 nan 8.240 nan 0.000 0.448 136 I N 3.737 124.288 120.570 -0.033 0.000 2.308 136 I HA 0.312 4.548 4.170 0.110 0.000 0.293 136 I C 1.154 177.239 176.117 -0.052 0.000 1.078 136 I CA -0.043 61.238 61.300 -0.032 0.000 1.292 136 I CB -0.003 37.986 38.000 -0.017 0.000 1.423 136 I HN 0.779 nan 8.210 nan 0.000 0.493 137 G N 4.554 113.315 108.800 -0.065 0.000 2.975 137 G HA2 0.500 4.526 3.960 0.110 0.000 0.159 137 G HA3 0.500 4.526 3.960 0.110 0.000 0.159 137 G C -0.437 174.413 174.900 -0.084 0.000 1.525 137 G CA -0.162 44.878 45.100 -0.099 0.000 1.075 137 G HN 0.563 nan 8.290 nan 0.000 0.574 138 S N -3.147 112.504 115.700 -0.082 0.000 2.580 138 S HA 0.176 4.712 4.470 0.110 0.000 0.281 138 S C 0.494 175.084 174.600 -0.017 0.000 1.129 138 S CA 0.223 58.405 58.200 -0.029 0.000 0.862 138 S CB 1.211 64.422 63.200 0.019 0.000 1.090 138 S HN 1.112 nan 8.310 nan 0.000 0.451 139 V N 4.377 124.286 119.914 -0.009 0.000 2.568 139 V HA -0.075 4.111 4.120 0.110 0.000 0.253 139 V C 1.889 177.912 176.094 -0.119 0.000 1.072 139 V CA 2.753 65.040 62.300 -0.021 0.000 1.084 139 V CB -0.497 31.276 31.823 -0.082 0.000 0.676 139 V HN 0.758 nan 8.190 nan 0.000 0.469 140 V N 0.919 120.781 119.914 -0.087 0.000 2.594 140 V HA -0.135 4.051 4.120 0.110 0.000 0.253 140 V C 2.682 178.728 176.094 -0.080 0.000 1.069 140 V CA 1.891 64.152 62.300 -0.066 0.000 1.082 140 V CB -1.424 30.468 31.823 0.114 0.000 0.680 140 V HN 0.659 nan 8.190 nan 0.000 0.469 141 G N -0.567 108.178 108.800 -0.092 0.000 2.422 141 G HA2 -0.181 3.845 3.960 0.110 0.000 0.218 141 G HA3 -0.181 3.845 3.960 0.110 0.000 0.218 141 G C 1.648 176.521 174.900 -0.046 0.000 1.140 141 G CA 1.463 46.508 45.100 -0.092 0.000 0.775 141 G HN 0.499 nan 8.290 nan 0.000 0.545 142 T N 0.805 115.337 114.554 -0.037 0.000 3.010 142 T HA 0.040 4.456 4.350 0.110 0.000 0.252 142 T C 2.350 176.969 174.700 -0.136 0.000 1.047 142 T CA 1.114 63.210 62.100 -0.006 0.000 1.140 142 T CB -0.053 68.889 68.868 0.124 0.000 0.885 142 T HN 0.461 nan 8.240 nan 0.000 0.464 143 M N 0.420 119.773 119.600 -0.412 0.000 2.492 143 M HA 0.468 5.014 4.480 0.110 0.000 0.255 143 M C 1.030 177.170 176.300 -0.267 0.000 1.139 143 M CA 0.306 55.222 55.300 -0.640 0.000 1.096 143 M CB 0.136 31.837 32.600 -1.499 0.000 1.360 143 M HN 0.178 nan 8.290 nan 0.000 0.480 144 G N 2.274 110.975 108.800 -0.166 0.000 2.814 144 G HA2 -0.220 3.806 3.960 0.110 0.000 0.677 144 G HA3 -0.220 3.806 3.960 0.110 0.000 0.677 144 G C -1.291 173.573 174.900 -0.060 0.000 1.429 144 G CA -0.190 44.870 45.100 -0.067 0.000 0.868 144 G HN 0.791 nan 8.290 nan 0.000 0.553 145 N N -0.901 117.797 118.700 -0.004 0.000 2.521 145 N HA 0.580 5.386 4.740 0.110 0.000 0.269 145 N C 0.201 175.730 175.510 0.031 0.000 1.079 145 N CA 0.835 53.889 53.050 0.006 0.000 0.980 145 N CB 1.229 39.717 38.487 0.002 0.000 1.667 145 N HN 1.506 nan 8.380 nan 0.000 0.498 146 G N 0.751 109.569 108.800 0.030 0.000 2.353 146 G HA2 0.409 4.435 3.960 0.110 0.000 0.239 146 G HA3 0.409 4.435 3.960 0.110 0.000 0.239 146 G C 1.106 176.028 174.900 0.036 0.000 1.295 146 G CA 0.519 45.639 45.100 0.035 0.000 0.884 146 G HN 1.473 nan 8.290 nan 0.000 0.537 147 G N 1.115 109.941 108.800 0.042 0.000 2.179 147 G HA2 -0.259 3.767 3.960 0.110 0.000 0.260 147 G HA3 -0.259 3.767 3.960 0.110 0.000 0.260 147 G C 0.626 175.555 174.900 0.047 0.000 0.977 147 G CA 0.650 45.773 45.100 0.040 0.000 0.641 147 G HN 0.849 nan 8.290 nan 0.000 0.533 148 Q N -0.685 119.154 119.800 0.064 0.000 2.144 148 Q HA 0.629 5.035 4.340 0.110 0.000 0.305 148 Q C 1.794 177.879 176.000 0.141 0.000 0.876 148 Q CA 0.286 56.146 55.803 0.094 0.000 1.130 148 Q CB 0.997 29.782 28.738 0.078 0.000 1.267 148 Q HN 0.566 nan 8.270 nan 0.000 0.433 149 A N 1.751 124.659 122.820 0.146 0.000 1.940 149 A HA -0.260 4.126 4.320 0.110 0.000 0.219 149 A C 1.931 179.663 177.584 0.245 0.000 1.176 149 A CA 2.143 54.294 52.037 0.189 0.000 0.631 149 A CB -0.332 18.790 19.000 0.204 0.000 0.814 149 A HN 0.572 nan 8.150 nan 0.000 0.446 150 N N -1.101 117.738 118.700 0.232 0.000 2.106 150 N HA -0.217 4.589 4.740 0.110 0.000 0.188 150 N C 1.703 177.149 175.510 -0.108 0.000 1.029 150 N CA 1.929 54.970 53.050 -0.016 0.000 0.848 150 N CB -1.038 37.455 38.487 0.011 0.000 1.007 150 N HN 0.517 nan 8.380 nan 0.000 0.423 151 Y N 1.262 121.499 120.300 -0.105 0.000 2.181 151 Y HA -0.021 4.595 4.550 0.109 0.000 0.288 151 Y C 2.646 178.490 175.900 -0.093 0.000 1.146 151 Y CA 1.935 59.970 58.100 -0.107 0.000 1.164 151 Y CB -0.655 37.764 38.460 -0.068 0.000 0.982 151 Y HN 0.205 nan 8.280 nan 0.000 0.515 152 A N 0.404 123.241 122.820 0.028 0.000 1.902 152 A HA -0.138 4.247 4.320 0.110 0.000 0.217 152 A C 2.445 179.976 177.584 -0.088 0.000 1.181 152 A CA 1.989 53.999 52.037 -0.044 0.000 0.623 152 A CB -1.544 17.477 19.000 0.036 0.000 0.818 152 A HN 0.596 nan 8.150 nan 0.000 0.443 153 A N -0.228 122.561 122.820 -0.051 0.000 1.940 153 A HA 0.118 4.504 4.320 0.110 0.000 0.219 153 A C 2.486 179.985 177.584 -0.141 0.000 1.176 153 A CA 2.261 54.272 52.037 -0.044 0.000 0.631 153 A CB -0.945 18.065 19.000 0.017 0.000 0.814 153 A HN 1.039 nan 8.150 nan 0.000 0.446 154 A N -0.539 122.133 122.820 -0.248 0.000 1.872 154 A HA -0.070 4.316 4.320 0.110 0.000 0.214 154 A C 2.046 179.483 177.584 -0.244 0.000 1.187 154 A CA 1.610 53.488 52.037 -0.264 0.000 0.614 154 A CB -0.309 18.501 19.000 -0.316 0.000 0.826 154 A HN 0.309 nan 8.150 nan 0.000 0.442 155 K N 0.163 120.366 120.400 -0.330 0.000 2.211 155 K HA 0.030 4.416 4.320 0.110 0.000 0.203 155 K C 2.063 178.570 176.600 -0.155 0.000 1.050 155 K CA 1.271 57.382 56.287 -0.294 0.000 0.945 155 K CB -0.680 31.564 32.500 -0.427 0.000 0.732 155 K HN 0.464 nan 8.250 nan 0.000 0.451 156 A N 0.681 123.431 122.820 -0.117 0.000 1.935 156 A HA 0.059 4.445 4.320 0.110 0.000 0.214 156 A C 2.443 180.011 177.584 -0.026 0.000 1.178 156 A CA 1.493 53.500 52.037 -0.050 0.000 0.640 156 A CB -0.784 18.200 19.000 -0.027 0.000 0.825 156 A HN 0.328 nan 8.150 nan 0.000 0.447 157 G N 0.837 109.612 108.800 -0.041 0.000 2.422 157 G HA2 -0.106 3.920 3.960 0.110 0.000 0.218 157 G HA3 -0.106 3.920 3.960 0.110 0.000 0.218 157 G C 1.420 176.335 174.900 0.025 0.000 1.146 157 G CA 1.256 46.351 45.100 -0.009 0.000 0.769 157 G HN 0.793 nan 8.290 nan 0.000 0.547 158 L N -0.895 120.320 121.223 -0.015 0.000 2.362 158 L HA 0.245 4.651 4.340 0.110 0.000 0.219 158 L C 2.339 179.268 176.870 0.098 0.000 1.134 158 L CA 1.020 55.880 54.840 0.033 0.000 0.807 158 L CB -0.448 41.583 42.059 -0.048 0.000 0.927 158 L HN 0.166 nan 8.230 nan 0.000 0.447 159 I N 0.817 121.413 120.570 0.043 0.000 2.333 159 I HA -0.052 4.184 4.170 0.110 0.000 0.246 159 I C 2.636 178.783 176.117 0.051 0.000 1.106 159 I CA 1.106 62.427 61.300 0.036 0.000 1.411 159 I CB -0.957 37.050 38.000 0.012 0.000 1.082 159 I HN 0.430 nan 8.210 nan 0.000 0.420 160 G N 0.875 109.710 108.800 0.058 0.000 2.422 160 G HA2 -0.315 3.710 3.960 0.110 0.000 0.218 160 G HA3 -0.315 3.710 3.960 0.110 0.000 0.218 160 G C 1.613 176.552 174.900 0.065 0.000 1.146 160 G CA 0.523 45.653 45.100 0.049 0.000 0.769 160 G HN 0.335 nan 8.290 nan 0.000 0.547 161 F N 2.190 122.130 119.950 -0.016 0.000 2.084 161 F HA -0.054 4.535 4.527 0.103 0.000 0.296 161 F C 2.864 178.664 175.800 -0.001 0.000 1.111 161 F CA 1.884 59.882 58.000 -0.003 0.000 1.224 161 F CB -0.312 38.694 39.000 0.009 0.000 0.991 161 F HN 0.142 nan 8.300 nan 0.000 0.471 162 S N 0.451 116.186 115.700 0.057 0.000 2.383 162 S HA -0.203 4.333 4.470 0.110 0.000 0.229 162 S C 1.893 176.414 174.600 -0.131 0.000 1.030 162 S CA 1.513 59.685 58.200 -0.045 0.000 1.002 162 S CB -0.354 62.885 63.200 0.066 0.000 0.829 162 S HN 0.391 nan 8.310 nan 0.000 0.467 163 K N 1.066 121.412 120.400 -0.090 0.000 2.057 163 K HA 0.017 4.403 4.320 0.110 0.000 0.206 163 K C 2.471 178.993 176.600 -0.131 0.000 1.050 163 K CA 1.409 57.644 56.287 -0.088 0.000 0.935 163 K CB -0.224 32.245 32.500 -0.051 0.000 0.715 163 K HN 0.172 nan 8.250 nan 0.000 0.439 164 S N 1.320 116.916 115.700 -0.173 0.000 2.368 164 S HA -0.118 4.418 4.470 0.110 0.000 0.224 164 S C 1.785 176.236 174.600 -0.249 0.000 1.029 164 S CA 0.905 58.990 58.200 -0.192 0.000 0.988 164 S CB -0.190 62.895 63.200 -0.192 0.000 0.838 164 S HN 0.169 nan 8.310 nan 0.000 0.462 165 L N 2.105 123.086 121.223 -0.403 0.000 2.056 165 L HA 0.114 4.520 4.340 0.110 0.000 0.207 165 L C 2.333 179.083 176.870 -0.200 0.000 1.078 165 L CA 1.723 56.345 54.840 -0.363 0.000 0.749 165 L CB -1.221 40.512 42.059 -0.544 0.000 0.901 165 L HN 0.229 nan 8.230 nan 0.000 0.433 166 A N -0.222 122.494 122.820 -0.173 0.000 1.917 166 A HA -0.257 4.129 4.320 0.110 0.000 0.219 166 A C 2.429 179.951 177.584 -0.103 0.000 1.182 166 A CA 1.993 53.959 52.037 -0.118 0.000 0.633 166 A CB -0.575 18.363 19.000 -0.104 0.000 0.819 166 A HN 0.525 nan 8.150 nan 0.000 0.448 167 R N -0.468 119.970 120.500 -0.105 0.000 2.092 167 R HA -0.110 4.296 4.340 0.110 0.000 0.231 167 R C 2.040 178.297 176.300 -0.071 0.000 1.119 167 R CA 1.507 57.558 56.100 -0.082 0.000 0.970 167 R CB -0.263 29.992 30.300 -0.076 0.000 0.864 167 R HN 0.698 nan 8.270 nan 0.000 0.440 168 E N 0.112 120.262 120.200 -0.082 0.000 2.152 168 E HA -0.110 4.306 4.350 0.110 0.000 0.192 168 E C 1.640 178.210 176.600 -0.051 0.000 0.983 168 E CA 1.473 57.836 56.400 -0.063 0.000 0.818 168 E CB 0.270 29.929 29.700 -0.069 0.000 0.758 168 E HN 0.285 nan 8.360 nan 0.000 0.467 169 V N -3.204 116.674 119.914 -0.060 0.000 3.528 169 V HA 0.422 4.608 4.120 0.110 0.000 0.294 169 V C 1.812 177.878 176.094 -0.047 0.000 1.404 169 V CA 0.451 62.722 62.300 -0.048 0.000 1.065 169 V CB 0.483 32.277 31.823 -0.050 0.000 0.904 169 V HN 0.108 nan 8.190 nan 0.000 0.435 170 A N 2.309 125.097 122.820 -0.053 0.000 1.948 170 A HA -0.181 4.205 4.320 0.110 0.000 0.220 170 A C 2.439 180.007 177.584 -0.027 0.000 1.177 170 A CA 2.549 54.555 52.037 -0.050 0.000 0.636 170 A CB -0.953 18.010 19.000 -0.062 0.000 0.815 170 A HN 1.097 nan 8.150 nan 0.000 0.449 171 S N -1.071 114.618 115.700 -0.018 0.000 2.547 171 S HA -0.005 4.531 4.470 0.110 0.000 0.235 171 S C 1.319 175.920 174.600 0.002 0.000 0.980 171 S CA 0.516 58.714 58.200 -0.002 0.000 0.941 171 S CB -0.165 63.033 63.200 -0.002 0.000 0.763 171 S HN 0.522 nan 8.310 nan 0.000 0.532 172 R N 0.725 121.222 120.500 -0.006 0.000 2.552 172 R HA 0.286 4.692 4.340 0.110 0.000 0.314 172 R C 1.182 177.483 176.300 0.001 0.000 1.041 172 R CA 0.386 56.487 56.100 0.002 0.000 1.076 172 R CB -0.103 30.196 30.300 -0.002 0.000 1.290 172 R HN 0.558 nan 8.270 nan 0.000 0.563 173 G N 1.711 110.509 108.800 -0.004 0.000 2.168 173 G HA2 -0.279 3.747 3.960 0.110 0.000 0.257 173 G HA3 -0.279 3.747 3.960 0.110 0.000 0.257 173 G C 0.161 174.990 174.900 -0.118 0.000 0.997 173 G CA 0.187 45.276 45.100 -0.018 0.000 0.708 173 G HN 0.332 nan 8.290 nan 0.000 0.520 174 I N 1.410 121.918 120.570 -0.103 0.000 2.404 174 I HA 0.517 4.753 4.170 0.110 0.000 0.293 174 I C 0.670 176.719 176.117 -0.114 0.000 0.992 174 I CA -0.359 60.858 61.300 -0.138 0.000 1.149 174 I CB 2.033 39.980 38.000 -0.088 0.000 1.315 174 I HN 0.227 nan 8.210 nan 0.000 0.446 175 T N 2.970 117.448 114.554 -0.126 0.000 2.888 175 T HA 0.738 5.154 4.350 0.110 0.000 0.284 175 T C -0.612 174.043 174.700 -0.076 0.000 1.017 175 T CA -0.726 61.316 62.100 -0.097 0.000 1.022 175 T CB 1.888 70.698 68.868 -0.097 0.000 1.013 175 T HN 0.220 nan 8.240 nan 0.000 0.465 176 V N 3.943 123.818 119.914 -0.065 0.000 2.409 176 V HA 0.544 4.729 4.120 0.110 0.000 0.290 176 V C -0.697 175.375 176.094 -0.037 0.000 1.017 176 V CA -0.857 61.417 62.300 -0.043 0.000 0.841 176 V CB 1.072 32.864 31.823 -0.052 0.000 1.003 176 V HN 0.943 nan 8.190 nan 0.000 0.426 177 N N 2.526 121.212 118.700 -0.023 0.000 2.629 177 N HA 0.775 5.581 4.740 0.110 0.000 0.279 177 N C -1.384 174.117 175.510 -0.015 0.000 1.344 177 N CA -0.472 52.565 53.050 -0.022 0.000 0.789 177 N CB 2.708 41.181 38.487 -0.023 0.000 1.508 177 N HN 0.322 nan 8.380 nan 0.000 0.516 178 V N 0.859 120.754 119.914 -0.031 0.000 2.709 178 V HA 0.439 4.625 4.120 0.110 0.000 0.308 178 V C -0.514 175.538 176.094 -0.070 0.000 1.062 178 V CA -0.764 61.509 62.300 -0.046 0.000 0.901 178 V CB 2.220 34.008 31.823 -0.059 0.000 1.003 178 V HN 0.337 nan 8.190 nan 0.000 0.425 179 V N 3.522 123.401 119.914 -0.058 0.000 2.357 179 V HA 0.717 4.903 4.120 0.110 0.000 0.284 179 V C 0.344 176.394 176.094 -0.074 0.000 1.018 179 V CA -0.422 61.844 62.300 -0.057 0.000 0.841 179 V CB 1.641 33.458 31.823 -0.011 0.000 0.991 179 V HN 0.995 nan 8.190 nan 0.000 0.437 180 A N 7.928 130.677 122.820 -0.118 0.000 2.412 180 A HA 0.795 5.181 4.320 0.110 0.000 0.334 180 A C -2.686 174.901 177.584 0.005 0.000 1.419 180 A CA -1.616 50.376 52.037 -0.076 0.000 0.930 180 A CB 0.405 19.326 19.000 -0.132 0.000 1.149 180 A HN 0.598 nan 8.150 nan 0.000 0.515 181 P HA 0.323 nan 4.420 nan 0.000 0.274 181 P C 0.843 178.146 177.300 0.004 0.000 1.231 181 P CA 0.147 63.260 63.100 0.022 0.000 0.790 181 P CB 1.298 33.010 31.700 0.020 0.000 0.951 182 G N 0.818 109.622 108.800 0.007 0.000 3.022 182 G HA2 0.300 4.326 3.960 0.110 0.000 0.157 182 G HA3 0.300 4.326 3.960 0.110 0.000 0.157 182 G C -0.825 174.009 174.900 -0.109 0.000 1.468 182 G CA -0.582 44.476 45.100 -0.070 0.000 1.058 182 G HN 0.354 nan 8.290 nan 0.000 0.581 183 F N 1.082 121.055 119.950 0.039 0.000 2.471 183 F HA 0.344 4.937 4.527 0.111 0.000 0.365 183 F C 0.276 176.087 175.800 0.019 0.000 1.095 183 F CA -0.218 57.795 58.000 0.023 0.000 1.174 183 F CB 0.867 39.877 39.000 0.016 0.000 1.105 183 F HN -0.152 nan 8.300 nan 0.000 0.535 184 I N 2.824 123.507 120.570 0.188 0.000 2.441 184 I HA 0.175 4.411 4.170 0.110 0.000 0.295 184 I C 0.047 176.220 176.117 0.093 0.000 0.994 184 I CA -1.012 60.354 61.300 0.111 0.000 1.144 184 I CB 1.523 39.563 38.000 0.067 0.000 1.314 184 I HN 0.455 nan 8.210 nan 0.000 0.445 185 E N 4.346 124.583 120.200 0.062 0.000 2.366 185 E HA 0.275 4.691 4.350 0.110 0.000 0.266 185 E C -0.382 176.233 176.600 0.025 0.000 1.015 185 E CA 0.166 56.588 56.400 0.037 0.000 0.906 185 E CB 0.526 30.239 29.700 0.022 0.000 0.979 185 E HN 0.761 nan 8.360 nan 0.000 0.443 186 T N 0.797 115.364 114.554 0.020 0.000 2.841 186 T HA 0.267 4.683 4.350 0.110 0.000 0.296 186 T C 0.423 175.126 174.700 0.004 0.000 1.166 186 T CA -0.839 61.267 62.100 0.011 0.000 1.007 186 T CB 1.051 69.928 68.868 0.015 0.000 1.253 186 T HN 0.236 nan 8.240 nan 0.000 0.511 187 D N 0.378 120.778 120.400 -0.000 0.000 2.172 187 D HA -0.135 4.571 4.640 0.110 0.000 0.196 187 D C 1.988 178.286 176.300 -0.003 0.000 0.999 187 D CA 1.627 55.625 54.000 -0.003 0.000 0.856 187 D CB -0.202 40.596 40.800 -0.003 0.000 0.934 187 D HN 0.532 nan 8.370 nan 0.000 0.453 188 M N 0.315 119.914 119.600 -0.002 0.000 2.084 188 M HA -0.164 4.382 4.480 0.110 0.000 0.259 188 M C 2.559 178.855 176.300 -0.006 0.000 1.072 188 M CA 2.123 57.420 55.300 -0.004 0.000 1.107 188 M CB -0.974 31.625 32.600 -0.002 0.000 1.299 188 M HN 0.115 nan 8.290 nan 0.000 0.413 189 T N -1.028 113.524 114.554 -0.002 0.000 2.737 189 T HA -0.170 4.246 4.350 0.110 0.000 0.269 189 T C 1.781 176.470 174.700 -0.017 0.000 1.040 189 T CA 1.299 63.391 62.100 -0.012 0.000 1.142 189 T CB -0.580 68.286 68.868 -0.002 0.000 0.861 189 T HN 0.386 nan 8.240 nan 0.000 0.456 190 R N 1.311 121.804 120.500 -0.010 0.000 2.120 190 R HA 0.151 4.557 4.340 0.110 0.000 0.234 190 R C 2.809 179.101 176.300 -0.014 0.000 1.123 190 R CA 1.226 57.319 56.100 -0.012 0.000 0.975 190 R CB -0.574 29.721 30.300 -0.008 0.000 0.866 190 R HN 0.562 nan 8.270 nan 0.000 0.446 191 A N 1.051 123.864 122.820 -0.013 0.000 2.206 191 A HA 0.078 4.464 4.320 0.110 0.000 0.211 191 A C 0.934 178.508 177.584 -0.016 0.000 1.158 191 A CA 0.184 52.214 52.037 -0.013 0.000 0.761 191 A CB -0.159 18.835 19.000 -0.010 0.000 0.801 191 A HN 0.086 nan 8.150 nan 0.000 0.473 192 L N 1.435 122.645 121.223 -0.021 0.000 2.439 192 L HA 0.183 4.589 4.340 0.110 0.000 0.269 192 L C 1.120 177.974 176.870 -0.026 0.000 1.179 192 L CA -0.410 54.414 54.840 -0.027 0.000 0.828 192 L CB 0.818 42.854 42.059 -0.039 0.000 1.106 192 L HN 0.403 nan 8.230 nan 0.000 0.467 193 S N 0.162 115.846 115.700 -0.025 0.000 2.600 193 S HA 0.042 4.578 4.470 0.110 0.000 0.265 193 S C 0.614 175.197 174.600 -0.028 0.000 1.325 193 S CA -0.710 57.476 58.200 -0.023 0.000 1.002 193 S CB 1.005 64.193 63.200 -0.020 0.000 0.921 193 S HN 0.597 nan 8.310 nan 0.000 0.554 194 D N 0.900 121.285 120.400 -0.025 0.000 2.149 194 D HA -0.091 4.615 4.640 0.110 0.000 0.198 194 D C 1.297 177.578 176.300 -0.032 0.000 0.990 194 D CA 1.380 55.364 54.000 -0.028 0.000 0.839 194 D CB -0.405 40.382 40.800 -0.022 0.000 0.948 194 D HN 0.606 nan 8.370 nan 0.000 0.460 195 D N 0.426 120.809 120.400 -0.029 0.000 2.097 195 D HA -0.115 4.591 4.640 0.110 0.000 0.195 195 D C 2.149 178.425 176.300 -0.040 0.000 0.989 195 D CA 0.778 54.760 54.000 -0.030 0.000 0.827 195 D CB -0.259 40.527 40.800 -0.023 0.000 0.966 195 D HN 0.345 nan 8.370 nan 0.000 0.456 196 Q N 0.150 119.925 119.800 -0.041 0.000 2.084 196 Q HA -0.073 4.333 4.340 0.110 0.000 0.202 196 Q C 2.277 178.230 176.000 -0.078 0.000 0.978 196 Q CA 0.964 56.735 55.803 -0.052 0.000 0.844 196 Q CB -0.032 28.679 28.738 -0.045 0.000 0.898 196 Q HN 0.252 nan 8.270 nan 0.000 0.426 197 R N 0.365 120.820 120.500 -0.076 0.000 2.092 197 R HA -0.069 4.336 4.340 0.110 0.000 0.231 197 R C 2.300 178.534 176.300 -0.109 0.000 1.119 197 R CA 1.018 57.058 56.100 -0.100 0.000 0.970 197 R CB -0.390 29.866 30.300 -0.073 0.000 0.864 197 R HN 0.199 nan 8.270 nan 0.000 0.440 198 A N 0.880 123.653 122.820 -0.077 0.000 1.978 198 A HA -0.120 4.266 4.320 0.110 0.000 0.220 198 A C 2.335 179.872 177.584 -0.080 0.000 1.170 198 A CA 1.810 53.807 52.037 -0.067 0.000 0.636 198 A CB -1.019 17.954 19.000 -0.044 0.000 0.810 198 A HN 0.482 nan 8.150 nan 0.000 0.448 199 G N -0.192 108.553 108.800 -0.092 0.000 2.408 199 G HA2 -0.114 3.912 3.960 0.110 0.000 0.217 199 G HA3 -0.114 3.912 3.960 0.110 0.000 0.217 199 G C 1.503 176.310 174.900 -0.155 0.000 1.150 199 G CA 1.054 46.098 45.100 -0.093 0.000 0.776 199 G HN 0.496 nan 8.290 nan 0.000 0.542 200 I N 0.274 120.688 120.570 -0.261 0.000 2.193 200 I HA -0.041 4.195 4.170 0.110 0.000 0.240 200 I C 2.642 178.557 176.117 -0.337 0.000 1.084 200 I CA 0.550 61.540 61.300 -0.516 0.000 1.365 200 I CB -0.293 37.283 38.000 -0.707 0.000 1.064 200 I HN 0.081 nan 8.210 nan 0.000 0.410 201 L N 0.913 122.015 121.223 -0.203 0.000 2.127 201 L HA -0.218 4.188 4.340 0.110 0.000 0.211 201 L C 2.783 179.623 176.870 -0.049 0.000 1.089 201 L CA 1.245 56.024 54.840 -0.101 0.000 0.757 201 L CB -0.781 41.236 42.059 -0.070 0.000 0.899 201 L HN 0.268 nan 8.230 nan 0.000 0.434 202 A N -0.472 122.318 122.820 -0.051 0.000 2.070 202 A HA -0.200 4.186 4.320 0.110 0.000 0.220 202 A C 2.126 179.720 177.584 0.017 0.000 1.159 202 A CA 1.219 53.247 52.037 -0.014 0.000 0.656 202 A CB -0.310 18.680 19.000 -0.016 0.000 0.800 202 A HN 0.532 nan 8.150 nan 0.000 0.453 203 Q N -0.654 119.163 119.800 0.028 0.000 2.451 203 Q HA 0.133 4.539 4.340 0.110 0.000 0.206 203 Q C -0.614 175.468 176.000 0.136 0.000 0.947 203 Q CA 0.164 56.032 55.803 0.107 0.000 0.937 203 Q CB 0.392 29.249 28.738 0.199 0.000 1.025 203 Q HN 0.416 nan 8.270 nan 0.000 0.511 204 V N 1.597 121.570 119.914 0.098 0.000 2.350 204 V HA 0.141 4.327 4.120 0.110 0.000 0.285 204 V C -1.907 174.225 176.094 0.063 0.000 1.014 204 V CA -1.461 60.902 62.300 0.106 0.000 0.831 204 V CB 1.435 33.330 31.823 0.120 0.000 1.000 204 V HN -0.051 nan 8.190 nan 0.000 0.433 205 P HA -0.181 nan 4.420 nan 0.000 0.216 205 P C 1.623 178.941 177.300 0.031 0.000 1.150 205 P CA 1.738 64.860 63.100 0.037 0.000 0.843 205 P CB 0.300 32.020 31.700 0.032 0.000 0.787 206 A N -0.786 122.057 122.820 0.039 0.000 2.070 206 A HA 0.121 4.507 4.320 0.110 0.000 0.220 206 A C 1.849 179.448 177.584 0.025 0.000 1.159 206 A CA 1.535 53.592 52.037 0.032 0.000 0.656 206 A CB -1.599 17.426 19.000 0.040 0.000 0.800 206 A HN 0.287 nan 8.150 nan 0.000 0.453 207 G N -1.018 107.798 108.800 0.026 0.000 2.143 207 G HA2 -0.280 3.746 3.960 0.110 0.000 0.248 207 G HA3 -0.280 3.746 3.960 0.110 0.000 0.248 207 G C 0.147 175.052 174.900 0.009 0.000 0.991 207 G CA 0.808 45.916 45.100 0.013 0.000 0.689 207 G HN 1.399 nan 8.290 nan 0.000 0.522 208 R N -1.518 118.994 120.500 0.019 0.000 2.716 208 R HA 0.750 5.156 4.340 0.110 0.000 0.271 208 R C -0.520 175.801 176.300 0.035 0.000 1.028 208 R CA -1.305 54.805 56.100 0.016 0.000 0.883 208 R CB 0.797 31.107 30.300 0.016 0.000 1.250 208 R HN 0.149 nan 8.270 nan 0.000 0.465 209 L N 0.897 122.138 121.223 0.031 0.000 2.439 209 L HA 0.489 4.895 4.340 0.110 0.000 0.261 209 L C 1.030 177.939 176.870 0.065 0.000 1.153 209 L CA -0.459 54.421 54.840 0.065 0.000 0.808 209 L CB 0.968 43.056 42.059 0.049 0.000 1.126 209 L HN 0.912 nan 8.230 nan 0.000 0.460 210 G N -0.165 108.686 108.800 0.084 0.000 2.537 210 G HA2 0.480 4.506 3.960 0.110 0.000 0.273 210 G HA3 0.480 4.506 3.960 0.110 0.000 0.273 210 G C -0.223 174.704 174.900 0.045 0.000 1.189 210 G CA -0.298 44.839 45.100 0.061 0.000 0.881 210 G HN 0.749 nan 8.290 nan 0.000 0.535 211 G N -1.192 107.627 108.800 0.032 0.000 2.356 211 G HA2 0.541 4.567 3.960 0.110 0.000 0.322 211 G HA3 0.541 4.567 3.960 0.110 0.000 0.322 211 G C 0.994 175.904 174.900 0.017 0.000 1.125 211 G CA 0.508 45.620 45.100 0.020 0.000 0.885 211 G HN 0.976 nan 8.290 nan 0.000 0.467 212 A N 1.486 124.311 122.820 0.009 0.000 1.986 212 A HA -0.186 4.200 4.320 0.110 0.000 0.220 212 A C 2.192 179.775 177.584 -0.002 0.000 1.171 212 A CA 2.268 54.307 52.037 0.003 0.000 0.640 212 A CB -0.341 18.653 19.000 -0.010 0.000 0.811 212 A HN 0.633 nan 8.150 nan 0.000 0.451 213 Q N 0.130 119.927 119.800 -0.004 0.000 2.224 213 Q HA -0.141 4.265 4.340 0.110 0.000 0.203 213 Q C 1.725 177.730 176.000 0.009 0.000 0.970 213 Q CA 2.000 57.801 55.803 -0.003 0.000 0.865 213 Q CB -0.355 28.379 28.738 -0.005 0.000 0.922 213 Q HN 0.775 nan 8.270 nan 0.000 0.445 214 E N -0.499 119.710 120.200 0.014 0.000 2.106 214 E HA -0.135 4.281 4.350 0.110 0.000 0.192 214 E C 1.626 178.242 176.600 0.026 0.000 0.984 214 E CA 0.889 57.301 56.400 0.021 0.000 0.806 214 E CB -0.003 29.711 29.700 0.023 0.000 0.750 214 E HN 0.369 nan 8.360 nan 0.000 0.458 215 I N 1.149 121.733 120.570 0.023 0.000 2.353 215 I HA -0.161 4.075 4.170 0.110 0.000 0.248 215 I C 2.482 178.614 176.117 0.025 0.000 1.119 215 I CA 0.898 62.213 61.300 0.025 0.000 1.417 215 I CB -1.403 36.608 38.000 0.019 0.000 1.078 215 I HN -0.009 nan 8.210 nan 0.000 0.421 216 A N 1.282 124.111 122.820 0.015 0.000 1.933 216 A HA -0.205 4.181 4.320 0.110 0.000 0.218 216 A C 2.080 179.684 177.584 0.035 0.000 1.175 216 A CA 1.701 53.744 52.037 0.010 0.000 0.628 216 A CB -0.655 18.341 19.000 -0.007 0.000 0.814 216 A HN 0.417 nan 8.150 nan 0.000 0.444 217 N N 0.558 119.285 118.700 0.046 0.000 2.120 217 N HA -0.108 4.698 4.740 0.110 0.000 0.188 217 N C 1.882 177.464 175.510 0.120 0.000 1.024 217 N CA 1.572 54.668 53.050 0.076 0.000 0.852 217 N CB -0.594 37.925 38.487 0.054 0.000 1.003 217 N HN 0.478 nan 8.380 nan 0.000 0.424 218 A N 0.805 123.684 122.820 0.099 0.000 1.898 218 A HA -0.057 4.329 4.320 0.110 0.000 0.216 218 A C 2.533 180.220 177.584 0.172 0.000 1.181 218 A CA 1.177 53.298 52.037 0.140 0.000 0.620 218 A CB -0.738 18.315 19.000 0.087 0.000 0.819 218 A HN 0.098 nan 8.150 nan 0.000 0.442 219 V N -0.102 119.871 119.914 0.100 0.000 2.295 219 V HA -0.251 3.935 4.120 0.110 0.000 0.246 219 V C 3.060 179.207 176.094 0.089 0.000 1.049 219 V CA 1.954 64.294 62.300 0.067 0.000 1.024 219 V CB -1.212 30.620 31.823 0.014 0.000 0.648 219 V HN 0.610 nan 8.190 nan 0.000 0.447 220 A N -0.494 122.391 122.820 0.108 0.000 1.933 220 A HA -0.240 4.146 4.320 0.110 0.000 0.218 220 A C 2.099 179.887 177.584 0.340 0.000 1.175 220 A CA 2.015 54.158 52.037 0.177 0.000 0.628 220 A CB -0.680 18.418 19.000 0.165 0.000 0.814 220 A HN 0.545 nan 8.150 nan 0.000 0.444 221 F N 0.712 120.751 119.950 0.148 0.000 2.075 221 F HA -0.118 4.488 4.527 0.132 0.000 0.297 221 F C 1.856 177.725 175.800 0.116 0.000 1.113 221 F CA 1.720 59.794 58.000 0.122 0.000 1.218 221 F CB -0.449 38.595 39.000 0.074 0.000 0.984 221 F HN 0.130 nan 8.300 nan 0.000 0.472 222 L N 0.027 121.201 121.223 -0.082 0.000 2.131 222 L HA -0.161 4.245 4.340 0.110 0.000 0.210 222 L C 2.649 179.454 176.870 -0.108 0.000 1.092 222 L CA 1.062 55.788 54.840 -0.191 0.000 0.759 222 L CB -1.134 40.917 42.059 -0.012 0.000 0.903 222 L HN 0.292 nan 8.230 nan 0.000 0.435 223 A N -0.363 122.484 122.820 0.045 0.000 2.067 223 A HA -0.029 4.357 4.320 0.110 0.000 0.217 223 A C 1.578 179.328 177.584 0.277 0.000 1.156 223 A CA 0.774 52.913 52.037 0.170 0.000 0.683 223 A CB -0.341 18.777 19.000 0.198 0.000 0.808 223 A HN 0.471 nan 8.150 nan 0.000 0.455 224 S N -0.316 115.461 115.700 0.128 0.000 2.634 224 S HA 0.162 4.698 4.470 0.110 0.000 0.261 224 S C 0.245 174.756 174.600 -0.147 0.000 1.271 224 S CA -0.027 58.087 58.200 -0.143 0.000 0.985 224 S CB 0.497 63.568 63.200 -0.216 0.000 0.968 224 S HN 0.289 nan 8.310 nan 0.000 0.568 225 D N 0.394 120.700 120.400 -0.158 0.000 2.371 225 D HA 0.002 4.708 4.640 0.110 0.000 0.221 225 D C 1.062 177.309 176.300 -0.089 0.000 0.986 225 D CA 0.660 54.616 54.000 -0.073 0.000 0.899 225 D CB -0.099 40.662 40.800 -0.064 0.000 0.902 225 D HN 0.720 nan 8.370 nan 0.000 0.530 226 E N 0.028 120.142 120.200 -0.142 0.000 2.502 226 E HA 0.136 4.552 4.350 0.110 0.000 0.194 226 E C 0.815 177.298 176.600 -0.195 0.000 1.062 226 E CA -0.027 56.314 56.400 -0.097 0.000 0.867 226 E CB 0.489 30.203 29.700 0.024 0.000 0.888 226 E HN 0.078 nan 8.360 nan 0.000 0.510 227 A N 0.554 123.190 122.820 -0.306 0.000 2.643 227 A HA 0.529 4.915 4.320 0.110 0.000 0.295 227 A C 1.543 179.060 177.584 -0.113 0.000 1.065 227 A CA 0.099 51.954 52.037 -0.303 0.000 0.986 227 A CB 0.226 18.851 19.000 -0.626 0.000 1.212 227 A HN 0.184 nan 8.150 nan 0.000 0.516 228 A N -0.899 121.898 122.820 -0.038 0.000 2.019 228 A HA -0.100 4.286 4.320 0.110 0.000 0.219 228 A C 1.463 179.110 177.584 0.105 0.000 1.164 228 A CA 1.414 53.461 52.037 0.017 0.000 0.644 228 A CB -0.478 18.547 19.000 0.041 0.000 0.805 228 A HN 0.641 nan 8.150 nan 0.000 0.449 229 Y N -0.259 120.018 120.300 -0.039 0.000 2.532 229 Y HA 0.437 5.050 4.550 0.105 0.000 0.283 229 Y C -0.053 175.838 175.900 -0.014 0.000 1.181 229 Y CA -1.205 56.883 58.100 -0.020 0.000 1.256 229 Y CB -0.041 38.418 38.460 -0.002 0.000 1.112 229 Y HN 0.145 nan 8.280 nan 0.000 0.521 230 I N 0.462 121.029 120.570 -0.004 0.000 2.355 230 I HA 0.341 4.577 4.170 0.110 0.000 0.288 230 I C -0.103 175.967 176.117 -0.077 0.000 0.999 230 I CA -0.366 60.908 61.300 -0.045 0.000 1.163 230 I CB 1.683 39.687 38.000 0.007 0.000 1.316 230 I HN -0.132 nan 8.210 nan 0.000 0.454 231 T N 3.323 117.816 114.554 -0.102 0.000 2.942 231 T HA 0.519 4.935 4.350 0.110 0.000 0.327 231 T C 0.364 175.012 174.700 -0.086 0.000 1.360 231 T CA 0.321 62.365 62.100 -0.092 0.000 1.055 231 T CB 1.490 70.294 68.868 -0.106 0.000 1.261 231 T HN 0.967 nan 8.240 nan 0.000 0.485 232 G N 2.407 111.166 108.800 -0.070 0.000 2.153 232 G HA2 -0.187 3.839 3.960 0.110 0.000 0.252 232 G HA3 -0.187 3.839 3.960 0.110 0.000 0.252 232 G C -0.112 174.762 174.900 -0.044 0.000 0.994 232 G CA 0.928 45.992 45.100 -0.062 0.000 0.698 232 G HN 0.916 nan 8.290 nan 0.000 0.521 233 E N 0.219 120.395 120.200 -0.039 0.000 2.222 233 E HA 0.725 5.141 4.350 0.110 0.000 0.272 233 E C -0.137 176.442 176.600 -0.035 0.000 0.982 233 E CA -0.348 56.037 56.400 -0.025 0.000 0.842 233 E CB 1.106 30.799 29.700 -0.011 0.000 1.144 233 E HN 0.040 nan 8.360 nan 0.000 0.397 234 T N 4.217 118.742 114.554 -0.048 0.000 2.772 234 T HA 0.358 4.774 4.350 0.110 0.000 0.288 234 T C -1.097 173.491 174.700 -0.187 0.000 0.994 234 T CA -0.563 61.450 62.100 -0.145 0.000 0.951 234 T CB 0.385 69.136 68.868 -0.196 0.000 0.933 234 T HN 0.407 nan 8.240 nan 0.000 0.447 235 L N 5.216 126.340 121.223 -0.165 0.000 2.259 235 L HA 0.438 4.844 4.340 0.110 0.000 0.288 235 L C -0.594 176.184 176.870 -0.153 0.000 1.051 235 L CA -0.422 54.369 54.840 -0.082 0.000 0.824 235 L CB -0.206 41.864 42.059 0.017 0.000 1.206 235 L HN 0.623 nan 8.230 nan 0.000 0.429 236 H N 3.514 122.609 119.070 0.041 0.000 2.690 236 H HA 0.467 5.092 4.556 0.114 0.000 0.314 236 H C -0.419 174.931 175.328 0.037 0.000 1.069 236 H CA -0.141 55.932 56.048 0.040 0.000 1.436 236 H CB 1.116 30.910 29.762 0.053 0.000 1.462 236 H HN 0.388 nan 8.280 nan 0.000 0.511 237 V N 3.993 123.983 119.914 0.128 0.000 2.313 237 V HA 0.103 4.289 4.120 0.110 0.000 0.262 237 V C -0.096 176.051 176.094 0.090 0.000 1.011 237 V CA -0.707 61.645 62.300 0.087 0.000 0.858 237 V CB 0.019 31.875 31.823 0.054 0.000 1.104 237 V HN 0.912 nan 8.190 nan 0.000 0.456 238 N N 1.110 119.873 118.700 0.104 0.000 2.240 238 N HA 0.250 5.055 4.740 0.110 0.000 0.240 238 N C 1.161 176.730 175.510 0.099 0.000 1.277 238 N CA 0.242 53.351 53.050 0.097 0.000 0.873 238 N CB 0.975 39.524 38.487 0.103 0.000 1.222 238 N HN 0.576 nan 8.380 nan 0.000 0.507 239 G N -0.320 108.529 108.800 0.082 0.000 2.187 239 G HA2 -0.069 3.957 3.960 0.110 0.000 0.261 239 G HA3 -0.069 3.957 3.960 0.110 0.000 0.261 239 G C 0.990 175.930 174.900 0.067 0.000 1.000 239 G CA 0.623 45.766 45.100 0.071 0.000 0.718 239 G HN 1.514 nan 8.290 nan 0.000 0.519 240 G N -1.216 107.624 108.800 0.066 0.000 2.175 240 G HA2 -0.277 3.749 3.960 0.110 0.000 0.244 240 G HA3 -0.277 3.749 3.960 0.110 0.000 0.244 240 G C 1.113 176.057 174.900 0.072 0.000 0.982 240 G CA 1.395 46.525 45.100 0.050 0.000 0.641 240 G HN 1.452 nan 8.290 nan 0.000 0.527 241 M N -1.358 118.309 119.600 0.112 0.000 2.144 241 M HA 0.134 4.680 4.480 0.110 0.000 0.260 241 M C 0.747 177.178 176.300 0.217 0.000 1.067 241 M CA 1.612 57.007 55.300 0.158 0.000 1.095 241 M CB 0.003 32.703 32.600 0.167 0.000 1.365 241 M HN 0.382 nan 8.290 nan 0.000 0.406 242 Y N -0.409 119.879 120.300 -0.020 0.000 2.534 242 Y HA 0.540 5.155 4.550 0.109 0.000 0.345 242 Y C -1.383 174.453 175.900 -0.107 0.000 1.031 242 Y CA -1.345 56.717 58.100 -0.063 0.000 1.022 242 Y CB 1.606 40.012 38.460 -0.090 0.000 1.292 242 Y HN -0.001 nan 8.280 nan 0.000 0.459 243 M N 6.464 125.850 119.600 -0.356 0.000 2.213 243 M HA 0.620 5.166 4.480 0.110 0.000 0.286 243 M C -1.288 174.826 176.300 -0.310 0.000 1.008 243 M CA -0.889 54.256 55.300 -0.260 0.000 0.937 243 M CB 1.664 34.157 32.600 -0.179 0.000 1.600 243 M HN 0.426 nan 8.290 nan 0.000 0.450 244 V N 0.000 119.780 119.914 -0.224 0.000 2.409 244 V HA 0.000 4.186 4.120 0.110 0.000 0.244 244 V CA 0.000 62.214 62.300 -0.144 0.000 1.235 244 V CB 0.000 31.758 31.823 -0.108 0.000 1.184 244 V HN 0.000 nan 8.190 nan 0.000 0.556