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 2x86_1_I DATA FIRST_RESID 1 DATA SEQUENCE MIIVTGGAGF IGSNIVKALN DKGITDILVV DNLKDGTKFV NLVDLNIADY DATA SEQUENCE MDKEDFLIQI MAGEEFGDVE AIFHEGACSS TTEWDGKYMM DNNYQYSKEL DATA SEQUENCE LHYCLEREIP FLYASSAATY GGRTSDFIES REYEKPLNVF GYSKFLFDEY DATA SEQUENCE VRQILPEANS QIVGFRYFNV YGPREGHKGS MASVAFHLNT QLNNGESPKL DATA SEQUENCE FEGSENFKRD FVYVGDVADV NLWFLENGVS GIFNLGTGRA ESFQAVADAT DATA SEQUENCE LAYHKKGQIE YIPFPDKLKG RYQAFTQADL TNLRAAGYDK PFKTVAEGVT DATA SEQUENCE EYMAWLN 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 0.000 176.361 176.300 0.101 0.000 1.140 1 M CA 0.000 55.354 55.300 0.089 0.000 0.988 1 M CB 0.000 32.661 32.600 0.102 0.000 1.302 2 I N 4.878 125.509 120.570 0.101 0.000 2.569 2 I HA 0.545 4.715 4.170 -0.000 0.000 0.296 2 I C -0.887 175.289 176.117 0.098 0.000 1.028 2 I CA -0.811 60.567 61.300 0.131 0.000 1.082 2 I CB 2.311 40.427 38.000 0.193 0.000 1.264 2 I HN 0.614 nan 8.210 nan 0.000 0.429 3 I N 6.140 126.769 120.570 0.098 0.000 2.378 3 I HA 0.370 4.540 4.170 -0.000 0.000 0.291 3 I C -0.783 175.381 176.117 0.078 0.000 0.992 3 I CA -0.790 60.511 61.300 0.002 0.000 1.154 3 I CB 1.784 39.731 38.000 -0.088 0.000 1.315 3 I HN 0.130 nan 8.210 nan 0.000 0.448 4 V N 4.716 124.633 119.914 0.004 0.000 2.325 4 V HA 0.244 4.364 4.120 -0.000 0.000 0.280 4 V C 0.381 176.445 176.094 -0.050 0.000 1.016 4 V CA -0.660 61.669 62.300 0.048 0.000 0.818 4 V CB 1.373 33.202 31.823 0.010 0.000 1.019 4 V HN 0.863 nan 8.190 nan 0.000 0.434 5 T N 0.929 115.481 114.554 -0.003 0.000 2.904 5 T HA 0.530 4.880 4.350 -0.000 0.000 0.290 5 T C 1.235 175.931 174.700 -0.006 0.000 1.018 5 T CA 0.530 62.613 62.100 -0.029 0.000 1.075 5 T CB 1.410 70.373 68.868 0.159 0.000 0.986 5 T HN 1.836 nan 8.240 nan 0.000 0.523 6 G N 1.264 110.041 108.800 -0.039 0.000 2.168 6 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.257 6 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.257 6 G C 1.107 175.987 174.900 -0.033 0.000 0.997 6 G CA 0.345 45.427 45.100 -0.031 0.000 0.708 6 G HN 1.487 nan 8.290 nan 0.000 0.520 7 G N -0.052 108.726 108.800 -0.036 0.000 2.479 7 G HA2 0.201 4.161 3.960 -0.000 0.000 0.220 7 G HA3 0.201 4.161 3.960 -0.000 0.000 0.220 7 G C 1.569 176.455 174.900 -0.023 0.000 1.115 7 G CA 1.984 47.063 45.100 -0.036 0.000 0.757 7 G HN 1.645 nan 8.290 nan 0.000 0.560 8 A N -0.190 122.627 122.820 -0.005 0.000 2.308 8 A HA 0.611 4.931 4.320 -0.000 0.000 0.217 8 A C 1.510 179.003 177.584 -0.151 0.000 1.216 8 A CA 0.759 52.769 52.037 -0.045 0.000 0.864 8 A CB 0.047 19.049 19.000 0.003 0.000 0.902 8 A HN 0.498 nan 8.150 nan 0.000 0.499 9 G N -1.765 106.977 108.800 -0.096 0.000 2.525 9 G HA2 0.358 4.318 3.960 -0.000 0.000 0.287 9 G HA3 0.358 4.318 3.960 -0.000 0.000 0.287 9 G C 0.646 175.609 174.900 0.105 0.000 1.350 9 G CA -0.121 44.952 45.100 -0.045 0.000 1.039 9 G HN 0.102 nan 8.290 nan 0.000 0.513 10 F N -0.057 119.944 119.950 0.085 0.000 1.997 10 F HA -0.055 4.472 4.527 -0.000 0.000 0.296 10 F C 2.502 178.200 175.800 -0.170 0.000 1.160 10 F CA 1.451 59.430 58.000 -0.035 0.000 1.176 10 F CB -0.624 38.310 39.000 -0.109 0.000 0.964 10 F HN 0.216 nan 8.300 nan 0.000 0.484 11 I N 0.247 120.513 120.570 -0.505 0.000 2.252 11 I HA -0.189 3.981 4.170 -0.000 0.000 0.245 11 I C 2.736 178.609 176.117 -0.407 0.000 1.102 11 I CA 1.304 62.182 61.300 -0.703 0.000 1.385 11 I CB -1.358 36.257 38.000 -0.642 0.000 1.064 11 I HN 0.353 nan 8.210 nan 0.000 0.414 12 G N 0.932 109.596 108.800 -0.227 0.000 2.476 12 G HA2 -0.331 3.629 3.960 -0.000 0.000 0.218 12 G HA3 -0.331 3.629 3.960 -0.000 0.000 0.218 12 G C 1.806 176.600 174.900 -0.177 0.000 1.164 12 G CA 1.319 46.323 45.100 -0.160 0.000 0.768 12 G HN 0.513 nan 8.290 nan 0.000 0.560 13 S N 0.742 116.351 115.700 -0.150 0.000 2.399 13 S HA -0.117 4.353 4.470 -0.000 0.000 0.231 13 S C 2.044 176.534 174.600 -0.184 0.000 1.022 13 S CA 1.364 59.486 58.200 -0.129 0.000 0.983 13 S CB -0.433 62.718 63.200 -0.082 0.000 0.803 13 S HN 0.415 nan 8.310 nan 0.000 0.480 14 N N 1.549 120.086 118.700 -0.271 0.000 2.244 14 N HA 0.099 4.839 4.740 -0.000 0.000 0.183 14 N C 1.753 177.075 175.510 -0.314 0.000 1.016 14 N CA 1.361 54.214 53.050 -0.329 0.000 0.866 14 N CB -0.291 37.906 38.487 -0.483 0.000 0.980 14 N HN 0.486 nan 8.380 nan 0.000 0.430 15 I N 0.743 121.110 120.570 -0.338 0.000 2.252 15 I HA -0.202 3.968 4.170 -0.000 0.000 0.245 15 I C 2.177 178.107 176.117 -0.312 0.000 1.102 15 I CA 0.692 61.758 61.300 -0.390 0.000 1.385 15 I CB -0.269 37.422 38.000 -0.514 0.000 1.064 15 I HN -0.117 nan 8.210 nan 0.000 0.414 16 V N 1.182 120.959 119.914 -0.229 0.000 2.287 16 V HA -0.351 3.769 4.120 -0.000 0.000 0.248 16 V C 2.574 178.594 176.094 -0.123 0.000 1.053 16 V CA 2.063 64.275 62.300 -0.147 0.000 1.027 16 V CB -0.778 30.988 31.823 -0.095 0.000 0.646 16 V HN 0.434 nan 8.190 nan 0.000 0.447 17 K N 0.143 120.464 120.400 -0.131 0.000 2.032 17 K HA -0.207 4.113 4.320 -0.000 0.000 0.209 17 K C 2.230 178.768 176.600 -0.103 0.000 1.048 17 K CA 1.681 57.906 56.287 -0.102 0.000 0.927 17 K CB -0.352 32.080 32.500 -0.113 0.000 0.712 17 K HN 0.430 nan 8.250 nan 0.000 0.441 18 A N 1.443 124.177 122.820 -0.143 0.000 1.908 18 A HA -0.150 4.170 4.320 -0.000 0.000 0.218 18 A C 2.171 179.697 177.584 -0.096 0.000 1.181 18 A CA 1.367 53.328 52.037 -0.127 0.000 0.627 18 A CB -0.591 18.308 19.000 -0.169 0.000 0.818 18 A HN 0.324 nan 8.150 nan 0.000 0.445 19 L N -0.543 120.612 121.223 -0.115 0.000 2.017 19 L HA -0.228 4.112 4.340 -0.000 0.000 0.208 19 L C 2.414 179.262 176.870 -0.035 0.000 1.073 19 L CA 1.676 56.475 54.840 -0.069 0.000 0.745 19 L CB -0.725 41.290 42.059 -0.074 0.000 0.894 19 L HN 0.509 nan 8.230 nan 0.000 0.432 20 N N -0.144 118.532 118.700 -0.040 0.000 2.061 20 N HA -0.228 4.512 4.740 -0.000 0.000 0.193 20 N C 1.288 176.790 175.510 -0.014 0.000 1.030 20 N CA 1.496 54.534 53.050 -0.020 0.000 0.856 20 N CB -0.114 38.362 38.487 -0.019 0.000 1.023 20 N HN 0.321 nan 8.380 nan 0.000 0.424 21 D N 0.692 121.078 120.400 -0.024 0.000 2.218 21 D HA -0.086 4.554 4.640 -0.000 0.000 0.204 21 D C 1.056 177.351 176.300 -0.009 0.000 0.976 21 D CA 1.091 55.082 54.000 -0.016 0.000 0.853 21 D CB -0.022 40.764 40.800 -0.024 0.000 0.939 21 D HN 0.256 nan 8.370 nan 0.000 0.481 22 K N -0.489 119.905 120.400 -0.010 0.000 2.458 22 K HA 0.196 4.516 4.320 -0.000 0.000 0.194 22 K C 0.921 177.525 176.600 0.006 0.000 1.024 22 K CA 0.346 56.633 56.287 -0.000 0.000 1.108 22 K CB 0.746 33.248 32.500 0.004 0.000 0.846 22 K HN 0.113 nan 8.250 nan 0.000 0.518 23 G N 1.845 110.647 108.800 0.004 0.000 2.143 23 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.249 23 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.249 23 G C 0.073 174.981 174.900 0.014 0.000 0.981 23 G CA -0.232 44.874 45.100 0.009 0.000 0.665 23 G HN 0.269 nan 8.290 nan 0.000 0.528 24 I N 1.644 122.222 120.570 0.013 0.000 2.315 24 I HA 0.443 4.613 4.170 -0.000 0.000 0.291 24 I C 1.412 177.539 176.117 0.017 0.000 1.006 24 I CA 0.347 61.659 61.300 0.021 0.000 1.265 24 I CB 1.634 39.652 38.000 0.030 0.000 1.387 24 I HN 0.234 nan 8.210 nan 0.000 0.475 25 T N -0.897 113.671 114.554 0.023 0.000 3.016 25 T HA 0.082 4.432 4.350 -0.000 0.000 0.271 25 T C 0.546 175.265 174.700 0.031 0.000 0.968 25 T CA -0.253 61.861 62.100 0.023 0.000 0.891 25 T CB 0.026 68.907 68.868 0.022 0.000 1.149 25 T HN 0.368 nan 8.240 nan 0.000 0.524 26 D N 1.944 122.366 120.400 0.038 0.000 2.671 26 D HA 0.304 4.944 4.640 -0.000 0.000 0.228 26 D C -0.556 175.774 176.300 0.050 0.000 1.102 26 D CA -0.259 53.769 54.000 0.046 0.000 1.044 26 D CB -0.703 40.128 40.800 0.051 0.000 1.113 26 D HN 0.553 nan 8.370 nan 0.000 0.480 27 I N 2.044 122.638 120.570 0.040 0.000 2.474 27 I HA 0.233 4.403 4.170 -0.000 0.000 0.294 27 I C -0.390 175.737 176.117 0.016 0.000 1.005 27 I CA -1.254 60.064 61.300 0.031 0.000 1.113 27 I CB 2.229 40.241 38.000 0.019 0.000 1.289 27 I HN 0.001 nan 8.210 nan 0.000 0.436 28 L N 7.911 129.125 121.223 -0.014 0.000 2.272 28 L HA 0.539 4.879 4.340 -0.000 0.000 0.289 28 L C -0.786 176.002 176.870 -0.138 0.000 1.032 28 L CA -0.251 54.545 54.840 -0.073 0.000 0.810 28 L CB 1.377 43.363 42.059 -0.121 0.000 1.205 28 L HN 0.318 nan 8.230 nan 0.000 0.422 29 V N 6.186 126.031 119.914 -0.114 0.000 2.407 29 V HA 0.448 4.567 4.120 -0.000 0.000 0.278 29 V C -0.200 175.672 176.094 -0.369 0.000 1.037 29 V CA -0.503 61.717 62.300 -0.133 0.000 0.900 29 V CB 1.653 33.509 31.823 0.056 0.000 0.983 29 V HN 0.565 nan 8.190 nan 0.000 0.459 30 V N 5.128 124.793 119.914 -0.415 0.000 2.417 30 V HA 0.629 4.749 4.120 -0.000 0.000 0.291 30 V C -0.210 175.708 176.094 -0.293 0.000 1.024 30 V CA -0.201 61.775 62.300 -0.539 0.000 0.861 30 V CB 1.582 32.947 31.823 -0.762 0.000 0.985 30 V HN 0.986 nan 8.190 nan 0.000 0.436 31 D N 3.083 123.330 120.400 -0.255 0.000 2.970 31 D HA 0.268 4.908 4.640 -0.000 0.000 0.344 31 D C -1.712 174.638 176.300 0.084 0.000 1.365 31 D CA -0.512 53.484 54.000 -0.008 0.000 0.910 31 D CB 2.285 43.171 40.800 0.143 0.000 1.445 31 D HN 0.519 nan 8.370 nan 0.000 0.532 32 N N 1.217 119.993 118.700 0.127 0.000 2.576 32 N HA 0.234 4.974 4.740 -0.000 0.000 0.269 32 N C -0.882 174.706 175.510 0.130 0.000 1.058 32 N CA -0.297 52.836 53.050 0.137 0.000 0.860 32 N CB 0.888 39.432 38.487 0.094 0.000 1.249 32 N HN 0.244 nan 8.380 nan 0.000 0.525 33 L N 3.012 124.331 121.223 0.160 0.000 2.685 33 L HA 0.341 4.681 4.340 -0.000 0.000 0.233 33 L C 1.830 178.728 176.870 0.046 0.000 1.173 33 L CA 0.186 55.069 54.840 0.071 0.000 0.961 33 L CB -0.363 41.683 42.059 -0.022 0.000 1.217 33 L HN 0.581 nan 8.230 nan 0.000 0.478 34 K N 0.497 120.933 120.400 0.060 0.000 2.059 34 K HA -0.237 4.083 4.320 -0.000 0.000 0.212 34 K C 0.653 177.276 176.600 0.039 0.000 1.050 34 K CA 1.702 58.017 56.287 0.047 0.000 0.927 34 K CB -0.320 32.208 32.500 0.047 0.000 0.714 34 K HN 0.313 nan 8.250 nan 0.000 0.447 35 D N -0.361 120.065 120.400 0.043 0.000 2.383 35 D HA 0.106 4.746 4.640 -0.000 0.000 0.245 35 D C 1.010 177.341 176.300 0.051 0.000 1.263 35 D CA 0.301 54.331 54.000 0.049 0.000 0.936 35 D CB 0.614 41.450 40.800 0.059 0.000 1.053 35 D HN 0.340 nan 8.370 nan 0.000 0.507 36 G N 2.605 111.440 108.800 0.058 0.000 2.479 36 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.220 36 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.220 36 G C 1.466 176.481 174.900 0.193 0.000 1.115 36 G CA 1.274 46.422 45.100 0.080 0.000 0.757 36 G HN 0.593 nan 8.290 nan 0.000 0.560 37 T N -0.840 113.812 114.554 0.164 0.000 2.977 37 T HA -0.009 4.341 4.350 -0.000 0.000 0.271 37 T C 2.019 176.764 174.700 0.076 0.000 1.105 37 T CA 1.221 63.437 62.100 0.193 0.000 1.116 37 T CB -0.220 68.724 68.868 0.127 0.000 0.878 37 T HN 0.341 nan 8.240 nan 0.000 0.509 38 K N 0.727 121.142 120.400 0.025 0.000 2.360 38 K HA 0.011 4.331 4.320 -0.000 0.000 0.201 38 K C 1.789 178.315 176.600 -0.124 0.000 1.046 38 K CA 1.241 57.446 56.287 -0.136 0.000 0.945 38 K CB -0.505 31.866 32.500 -0.216 0.000 0.750 38 K HN 0.713 nan 8.250 nan 0.000 0.464 39 F N 1.154 121.054 119.950 -0.084 0.000 2.202 39 F HA -0.236 4.291 4.527 -0.000 0.000 0.301 39 F C 1.856 177.633 175.800 -0.038 0.000 1.082 39 F CA 0.951 58.901 58.000 -0.082 0.000 1.313 39 F CB -1.237 37.713 39.000 -0.082 0.000 1.024 39 F HN -0.183 nan 8.300 nan 0.000 0.495 40 V N 0.177 119.271 119.914 -1.367 0.000 2.370 40 V HA -0.375 3.745 4.120 -0.000 0.000 0.252 40 V C 2.052 177.933 176.094 -0.355 0.000 1.068 40 V CA 2.405 64.126 62.300 -0.965 0.000 1.061 40 V CB -1.414 30.065 31.823 -0.575 0.000 0.656 40 V HN 0.476 nan 8.190 nan 0.000 0.455 41 N N 0.569 119.131 118.700 -0.229 0.000 2.443 41 N HA 0.016 4.756 4.740 -0.000 0.000 0.184 41 N C 1.575 177.046 175.510 -0.064 0.000 1.037 41 N CA 1.666 54.661 53.050 -0.091 0.000 0.896 41 N CB -0.253 38.183 38.487 -0.084 0.000 0.959 41 N HN 0.555 nan 8.380 nan 0.000 0.442 42 L N -0.828 120.355 121.223 -0.066 0.000 2.609 42 L HA 0.171 4.511 4.340 -0.000 0.000 0.230 42 L C 2.025 178.908 176.870 0.022 0.000 1.087 42 L CA 0.003 54.838 54.840 -0.008 0.000 0.874 42 L CB 0.077 42.146 42.059 0.016 0.000 1.114 42 L HN -0.129 nan 8.230 nan 0.000 0.488 43 V N 1.747 121.672 119.914 0.018 0.000 2.380 43 V HA -0.281 3.839 4.120 -0.000 0.000 0.251 43 V C 1.850 177.984 176.094 0.065 0.000 1.063 43 V CA 2.622 64.977 62.300 0.092 0.000 1.055 43 V CB -0.271 31.627 31.823 0.124 0.000 0.657 43 V HN 0.718 nan 8.190 nan 0.000 0.455 44 D N -1.533 118.893 120.400 0.043 0.000 2.340 44 D HA 0.101 4.741 4.640 -0.000 0.000 0.217 44 D C 0.620 176.942 176.300 0.037 0.000 1.081 44 D CA 0.001 54.030 54.000 0.047 0.000 0.842 44 D CB -0.179 40.657 40.800 0.059 0.000 0.934 44 D HN 0.466 nan 8.370 nan 0.000 0.511 45 L N -0.295 120.946 121.223 0.029 0.000 2.347 45 L HA 0.423 4.763 4.340 -0.000 0.000 0.268 45 L C 0.103 176.987 176.870 0.023 0.000 1.019 45 L CA -1.024 53.826 54.840 0.018 0.000 0.806 45 L CB 0.915 42.975 42.059 0.002 0.000 1.339 45 L HN -0.206 nan 8.230 nan 0.000 0.463 46 N N 1.890 120.600 118.700 0.017 0.000 2.491 46 N HA 0.521 5.261 4.740 -0.000 0.000 0.274 46 N C -1.121 174.403 175.510 0.023 0.000 1.023 46 N CA -0.245 52.818 53.050 0.023 0.000 0.902 46 N CB 2.101 40.601 38.487 0.021 0.000 1.267 46 N HN 0.490 nan 8.380 nan 0.000 0.503 47 I N -2.236 118.353 120.570 0.033 0.000 3.108 47 I HA 0.758 4.928 4.170 -0.000 0.000 0.312 47 I C 0.682 176.826 176.117 0.045 0.000 1.095 47 I CA -0.995 60.328 61.300 0.037 0.000 1.000 47 I CB 2.049 40.076 38.000 0.046 0.000 1.229 47 I HN 0.228 nan 8.210 nan 0.000 0.454 48 A N 1.125 123.973 122.820 0.047 0.000 1.956 48 A HA 0.236 4.556 4.320 -0.000 0.000 0.212 48 A C 0.354 177.977 177.584 0.064 0.000 1.188 48 A CA 1.225 53.294 52.037 0.053 0.000 0.675 48 A CB -0.276 18.756 19.000 0.053 0.000 0.845 48 A HN 0.890 nan 8.150 nan 0.000 0.455 49 D N -4.335 116.107 120.400 0.069 0.000 2.653 49 D HA 0.443 5.083 4.640 -0.000 0.000 0.258 49 D C -1.878 174.490 176.300 0.114 0.000 1.252 49 D CA -0.371 53.683 54.000 0.089 0.000 0.777 49 D CB 0.875 41.721 40.800 0.076 0.000 1.339 49 D HN 0.044 nan 8.370 nan 0.000 0.422 50 Y N 1.666 121.971 120.300 0.008 0.000 2.442 50 Y HA 0.692 5.242 4.550 -0.000 0.000 0.344 50 Y C -1.499 174.404 175.900 0.005 0.000 0.976 50 Y CA -0.789 57.306 58.100 -0.008 0.000 1.040 50 Y CB 1.555 40.016 38.460 0.002 0.000 1.228 50 Y HN 0.487 nan 8.280 nan 0.000 0.451 51 M N 5.027 124.106 119.600 -0.868 0.000 2.446 51 M HA 0.299 4.779 4.480 -0.000 0.000 0.294 51 M C -1.802 174.086 176.300 -0.687 0.000 1.158 51 M CA -0.728 54.273 55.300 -0.498 0.000 0.899 51 M CB 1.756 34.229 32.600 -0.211 0.000 1.687 51 M HN 0.865 nan 8.290 nan 0.000 0.455 52 D N 2.394 122.668 120.400 -0.211 0.000 2.372 52 D HA 0.102 4.742 4.640 -0.000 0.000 0.243 52 D C 1.044 177.359 176.300 0.026 0.000 1.121 52 D CA 0.169 54.145 54.000 -0.040 0.000 0.898 52 D CB 1.175 42.041 40.800 0.111 0.000 1.202 52 D HN 0.632 nan 8.370 nan 0.000 0.428 53 K N 2.135 122.572 120.400 0.062 0.000 2.113 53 K HA -0.278 4.042 4.320 -0.000 0.000 0.208 53 K C 1.483 178.276 176.600 0.321 0.000 1.047 53 K CA 1.343 57.743 56.287 0.188 0.000 0.928 53 K CB -0.036 32.510 32.500 0.077 0.000 0.716 53 K HN 0.352 nan 8.250 nan 0.000 0.446 54 E N 1.594 121.924 120.200 0.217 0.000 2.072 54 E HA -0.150 4.200 4.350 -0.000 0.000 0.190 54 E C 1.515 178.201 176.600 0.145 0.000 0.982 54 E CA 1.612 58.127 56.400 0.191 0.000 0.803 54 E CB -0.169 29.618 29.700 0.145 0.000 0.755 54 E HN 0.345 nan 8.360 nan 0.000 0.453 55 D N -0.398 120.087 120.400 0.142 0.000 2.117 55 D HA -0.148 4.492 4.640 -0.000 0.000 0.198 55 D C 1.732 178.123 176.300 0.150 0.000 0.982 55 D CA 0.785 54.859 54.000 0.123 0.000 0.828 55 D CB -0.430 40.443 40.800 0.121 0.000 0.967 55 D HN 0.216 nan 8.370 nan 0.000 0.464 56 F N 1.710 121.675 119.950 0.026 0.000 2.069 56 F HA -0.207 4.320 4.527 -0.000 0.000 0.298 56 F C 2.209 177.983 175.800 -0.044 0.000 1.113 56 F CA 0.899 58.898 58.000 -0.003 0.000 1.214 56 F CB -0.610 38.364 39.000 -0.044 0.000 0.978 56 F HN -0.113 nan 8.300 nan 0.000 0.474 57 L N 0.503 121.679 121.223 -0.079 0.000 2.012 57 L HA -0.221 4.119 4.340 -0.000 0.000 0.210 57 L C 2.322 179.026 176.870 -0.278 0.000 1.073 57 L CA 1.899 56.525 54.840 -0.357 0.000 0.748 57 L CB -0.905 40.976 42.059 -0.297 0.000 0.891 57 L HN 0.262 nan 8.230 nan 0.000 0.431 58 I N -0.899 119.596 120.570 -0.126 0.000 2.151 58 I HA -0.385 3.785 4.170 -0.000 0.000 0.243 58 I C 2.557 178.603 176.117 -0.119 0.000 1.080 58 I CA 1.670 62.914 61.300 -0.093 0.000 1.339 58 I CB -0.336 37.647 38.000 -0.028 0.000 1.039 58 I HN 0.440 nan 8.210 nan 0.000 0.409 59 Q N -0.005 119.725 119.800 -0.116 0.000 2.079 59 Q HA -0.163 4.177 4.340 -0.000 0.000 0.200 59 Q C 2.396 178.274 176.000 -0.203 0.000 0.974 59 Q CA 1.133 56.868 55.803 -0.115 0.000 0.840 59 Q CB 0.035 28.778 28.738 0.009 0.000 0.898 59 Q HN 0.429 nan 8.270 nan 0.000 0.430 60 I N 0.803 121.143 120.570 -0.382 0.000 2.118 60 I HA -0.306 3.864 4.170 -0.000 0.000 0.241 60 I C 2.225 178.212 176.117 -0.217 0.000 1.070 60 I CA 1.759 62.734 61.300 -0.541 0.000 1.327 60 I CB -0.809 36.693 38.000 -0.831 0.000 1.034 60 I HN 0.375 nan 8.210 nan 0.000 0.405 61 M N -0.302 119.169 119.600 -0.215 0.000 2.394 61 M HA -0.074 4.406 4.480 -0.000 0.000 0.264 61 M C 2.058 178.309 176.300 -0.081 0.000 1.073 61 M CA 1.263 56.483 55.300 -0.133 0.000 1.111 61 M CB -0.338 32.172 32.600 -0.151 0.000 1.401 61 M HN 0.204 nan 8.290 nan 0.000 0.448 62 A N -0.001 122.769 122.820 -0.083 0.000 2.169 62 A HA 0.340 4.660 4.320 -0.000 0.000 0.212 62 A C 1.599 179.159 177.584 -0.040 0.000 1.153 62 A CA 0.812 52.812 52.037 -0.062 0.000 0.756 62 A CB -0.661 18.297 19.000 -0.069 0.000 0.813 62 A HN 0.606 nan 8.150 nan 0.000 0.471 63 G N 0.272 109.073 108.800 0.003 0.000 2.225 63 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.264 63 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.264 63 G C -0.283 174.625 174.900 0.013 0.000 1.060 63 G CA 0.212 45.356 45.100 0.072 0.000 0.833 63 G HN 0.530 nan 8.290 nan 0.000 0.498 64 E N 0.472 120.623 120.200 -0.083 0.000 2.398 64 E HA 0.255 4.605 4.350 -0.000 0.000 0.263 64 E C 0.531 176.949 176.600 -0.303 0.000 1.046 64 E CA 0.050 56.296 56.400 -0.256 0.000 0.908 64 E CB 0.770 30.196 29.700 -0.457 0.000 0.963 64 E HN 0.448 nan 8.360 nan 0.000 0.431 65 E N 1.080 121.100 120.200 -0.300 0.000 2.277 65 E HA 0.197 4.547 4.350 -0.000 0.000 0.274 65 E C 0.057 176.400 176.600 -0.429 0.000 1.022 65 E CA -0.382 55.899 56.400 -0.198 0.000 0.853 65 E CB 0.440 30.099 29.700 -0.068 0.000 1.086 65 E HN 0.383 nan 8.360 nan 0.000 0.397 66 F N 0.349 120.386 119.950 0.145 0.000 2.654 66 F HA 0.317 4.844 4.527 -0.000 0.000 0.303 66 F C 1.297 177.157 175.800 0.099 0.000 1.099 66 F CA 0.359 58.432 58.000 0.123 0.000 1.270 66 F CB 0.552 39.647 39.000 0.159 0.000 1.024 66 F HN 0.708 nan 8.300 nan 0.000 0.548 67 G N 0.367 109.277 108.800 0.184 0.000 2.451 67 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.208 67 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.208 67 G C -1.283 173.700 174.900 0.139 0.000 1.248 67 G CA -0.651 44.530 45.100 0.135 0.000 0.989 67 G HN 0.074 nan 8.290 nan 0.000 0.559 68 D N 0.923 121.392 120.400 0.114 0.000 2.468 68 D HA 0.473 5.113 4.640 -0.000 0.000 0.218 68 D C 0.532 176.902 176.300 0.116 0.000 1.155 68 D CA -0.080 53.978 54.000 0.098 0.000 0.924 68 D CB 0.564 41.405 40.800 0.069 0.000 1.029 68 D HN 0.452 nan 8.370 nan 0.000 0.515 69 V N 4.093 124.094 119.914 0.145 0.000 2.461 69 V HA 0.109 4.229 4.120 -0.000 0.000 0.275 69 V C 1.574 177.737 176.094 0.115 0.000 1.047 69 V CA -0.228 62.166 62.300 0.156 0.000 0.955 69 V CB 1.513 33.471 31.823 0.226 0.000 0.988 69 V HN 0.519 nan 8.190 nan 0.000 0.471 70 E N 3.559 123.819 120.200 0.100 0.000 2.216 70 E HA 0.401 4.751 4.350 -0.000 0.000 0.192 70 E C 0.521 177.156 176.600 0.058 0.000 0.973 70 E CA 0.842 57.287 56.400 0.076 0.000 0.851 70 E CB 0.521 30.267 29.700 0.076 0.000 0.804 70 E HN 0.884 nan 8.360 nan 0.000 0.477 71 A N 0.134 122.990 122.820 0.060 0.000 2.599 71 A HA 0.505 4.825 4.320 -0.000 0.000 0.294 71 A C -1.558 176.029 177.584 0.006 0.000 1.055 71 A CA -0.745 51.278 52.037 -0.023 0.000 0.683 71 A CB 0.903 19.803 19.000 -0.167 0.000 1.278 71 A HN 0.150 nan 8.150 nan 0.000 0.412 72 I N 1.269 121.829 120.570 -0.017 0.000 2.389 72 I HA 0.382 4.552 4.170 -0.000 0.000 0.288 72 I C -1.292 174.748 176.117 -0.129 0.000 0.999 72 I CA -0.264 61.069 61.300 0.055 0.000 1.129 72 I CB 1.396 39.545 38.000 0.249 0.000 1.288 72 I HN 0.546 nan 8.210 nan 0.000 0.444 73 F N 4.607 124.597 119.950 0.066 0.000 2.375 73 F HA 0.192 4.719 4.527 -0.000 0.000 0.362 73 F C 0.633 176.475 175.800 0.071 0.000 1.129 73 F CA -0.473 57.551 58.000 0.041 0.000 1.154 73 F CB 0.189 39.211 39.000 0.035 0.000 1.205 73 F HN 0.449 nan 8.300 nan 0.000 0.513 74 H N 3.856 122.943 119.070 0.029 0.000 2.788 74 H HA 0.255 4.811 4.556 -0.000 0.000 0.254 74 H C 0.464 175.841 175.328 0.083 0.000 1.541 74 H CA -0.483 55.588 56.048 0.039 0.000 1.295 74 H CB 0.230 29.985 29.762 -0.013 0.000 1.592 74 H HN 0.514 nan 8.280 nan 0.000 0.545 75 E N 2.347 122.540 120.200 -0.011 0.000 2.452 75 E HA 0.126 4.476 4.350 -0.000 0.000 0.197 75 E C 1.028 177.547 176.600 -0.134 0.000 1.022 75 E CA 0.261 56.634 56.400 -0.045 0.000 0.890 75 E CB 0.347 30.059 29.700 0.020 0.000 0.918 75 E HN 0.678 nan 8.360 nan 0.000 0.496 76 G N 1.382 110.078 108.800 -0.173 0.000 2.343 76 G HA2 0.393 4.353 3.960 -0.000 0.000 0.254 76 G HA3 0.393 4.353 3.960 -0.000 0.000 0.254 76 G C -0.240 174.515 174.900 -0.242 0.000 1.277 76 G CA 0.586 45.597 45.100 -0.149 0.000 0.909 76 G HN 0.211 nan 8.290 nan 0.000 0.502 77 A N 1.191 123.935 122.820 -0.125 0.000 2.569 77 A HA 0.462 4.782 4.320 -0.000 0.000 0.292 77 A C -0.386 177.209 177.584 0.017 0.000 1.032 77 A CA -0.380 51.609 52.037 -0.079 0.000 0.669 77 A CB 0.500 19.490 19.000 -0.017 0.000 1.290 77 A HN 1.721 nan 8.150 nan 0.000 0.422 78 C N 2.451 121.778 119.300 0.044 0.000 2.540 78 C HA 0.530 4.990 4.460 -0.000 0.000 0.377 78 C C 1.548 176.635 174.990 0.162 0.000 1.274 78 C CA 0.442 59.542 59.018 0.137 0.000 1.718 78 C CB -1.134 26.735 27.740 0.214 0.000 2.391 78 C HN 1.427 nan 8.230 nan 0.000 0.565 79 S N 3.410 119.140 115.700 0.050 0.000 2.557 79 S HA 0.110 4.580 4.470 -0.000 0.000 0.223 79 S C 0.563 174.914 174.600 -0.415 0.000 0.969 79 S CA 0.027 58.151 58.200 -0.127 0.000 0.927 79 S CB -0.113 63.062 63.200 -0.043 0.000 0.806 79 S HN 0.867 nan 8.310 nan 0.000 0.489 80 S N 2.496 118.050 115.700 -0.242 0.000 2.474 80 S HA 0.288 4.758 4.470 -0.000 0.000 0.276 80 S C 1.329 175.711 174.600 -0.363 0.000 1.227 80 S CA -0.009 58.046 58.200 -0.243 0.000 1.050 80 S CB 0.722 63.871 63.200 -0.085 0.000 0.939 80 S HN 0.536 nan 8.310 nan 0.000 0.490 81 T N 0.950 115.268 114.554 -0.393 0.000 3.118 81 T HA -0.037 4.313 4.350 -0.000 0.000 0.260 81 T C 1.337 175.906 174.700 -0.218 0.000 1.139 81 T CA 1.034 62.955 62.100 -0.298 0.000 1.085 81 T CB -0.580 68.187 68.868 -0.169 0.000 0.934 81 T HN 0.705 nan 8.240 nan 0.000 0.518 82 T N -1.709 112.751 114.554 -0.157 0.000 3.092 82 T HA 0.286 4.636 4.350 -0.000 0.000 0.258 82 T C 0.223 174.848 174.700 -0.125 0.000 1.031 82 T CA -0.486 61.569 62.100 -0.074 0.000 0.925 82 T CB 0.009 68.930 68.868 0.088 0.000 1.036 82 T HN 0.289 nan 8.240 nan 0.000 0.544 83 E N 0.762 120.837 120.200 -0.208 0.000 2.257 83 E HA 0.250 4.600 4.350 -0.000 0.000 0.278 83 E C -0.739 175.708 176.600 -0.255 0.000 1.049 83 E CA -0.640 55.704 56.400 -0.094 0.000 0.876 83 E CB 0.179 29.890 29.700 0.018 0.000 1.035 83 E HN 0.561 nan 8.360 nan 0.000 0.419 84 W N 2.405 123.775 121.300 0.117 0.000 3.005 84 W HA 0.170 4.830 4.660 -0.000 0.000 0.374 84 W C 0.089 176.674 176.519 0.111 0.000 1.076 84 W CA -0.555 56.856 57.345 0.109 0.000 1.794 84 W CB 0.803 30.311 29.460 0.079 0.000 1.113 84 W HN 0.448 nan 8.180 nan 0.000 0.584 85 D N 0.398 120.962 120.400 0.273 0.000 2.383 85 D HA 0.063 4.703 4.640 -0.000 0.000 0.245 85 D C 1.495 177.937 176.300 0.237 0.000 1.263 85 D CA 0.491 54.634 54.000 0.239 0.000 0.936 85 D CB 1.082 42.007 40.800 0.209 0.000 1.053 85 D HN 0.208 nan 8.370 nan 0.000 0.507 86 G N 4.040 112.968 108.800 0.213 0.000 2.422 86 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.218 86 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.218 86 G C 1.413 176.401 174.900 0.148 0.000 1.140 86 G CA 0.506 45.710 45.100 0.173 0.000 0.775 86 G HN 0.499 nan 8.290 nan 0.000 0.545 87 K N -0.547 119.947 120.400 0.155 0.000 2.009 87 K HA -0.198 4.122 4.320 -0.000 0.000 0.210 87 K C 2.177 178.872 176.600 0.158 0.000 1.049 87 K CA 1.484 57.855 56.287 0.141 0.000 0.929 87 K CB -0.417 32.164 32.500 0.137 0.000 0.714 87 K HN 0.330 nan 8.250 nan 0.000 0.440 88 Y N 0.978 121.329 120.300 0.085 0.000 2.145 88 Y HA -0.263 4.287 4.550 -0.000 0.000 0.286 88 Y C 2.332 178.284 175.900 0.086 0.000 1.145 88 Y CA 2.155 60.304 58.100 0.081 0.000 1.148 88 Y CB -0.391 38.113 38.460 0.074 0.000 0.981 88 Y HN 0.111 nan 8.280 nan 0.000 0.507 89 M N -0.283 119.316 119.600 -0.001 0.000 2.080 89 M HA -0.248 4.232 4.480 -0.000 0.000 0.260 89 M C 1.883 178.132 176.300 -0.085 0.000 1.068 89 M CA 1.978 57.226 55.300 -0.087 0.000 1.109 89 M CB -0.386 32.248 32.600 0.057 0.000 1.342 89 M HN 0.288 nan 8.290 nan 0.000 0.405 90 M N -0.393 119.213 119.600 0.010 0.000 2.229 90 M HA -0.157 4.323 4.480 -0.000 0.000 0.264 90 M C 1.744 178.085 176.300 0.069 0.000 1.063 90 M CA 1.424 56.761 55.300 0.062 0.000 1.114 90 M CB -1.590 31.058 32.600 0.081 0.000 1.387 90 M HN 0.274 nan 8.290 nan 0.000 0.420 91 D N 0.192 120.596 120.400 0.006 0.000 2.084 91 D HA -0.133 4.507 4.640 -0.000 0.000 0.196 91 D C 1.740 178.027 176.300 -0.023 0.000 0.985 91 D CA 1.289 55.294 54.000 0.008 0.000 0.826 91 D CB -0.285 40.532 40.800 0.029 0.000 0.978 91 D HN 0.405 nan 8.370 nan 0.000 0.456 92 N N -0.187 118.389 118.700 -0.206 0.000 2.300 92 N HA -0.088 4.652 4.740 -0.000 0.000 0.179 92 N C 1.319 176.720 175.510 -0.182 0.000 1.016 92 N CA 0.908 53.799 53.050 -0.264 0.000 0.876 92 N CB 0.297 38.322 38.487 -0.770 0.000 0.979 92 N HN -0.025 nan 8.380 nan 0.000 0.432 93 N N -0.931 117.676 118.700 -0.155 0.000 2.324 93 N HA -0.036 4.703 4.740 -0.000 0.000 0.192 93 N C 1.176 176.630 175.510 -0.094 0.000 1.046 93 N CA 0.754 53.739 53.050 -0.108 0.000 0.898 93 N CB -0.887 37.541 38.487 -0.098 0.000 1.079 93 N HN 0.212 nan 8.380 nan 0.000 0.456 94 Y N 1.675 121.870 120.300 -0.175 0.000 2.092 94 Y HA -0.141 4.409 4.550 -0.000 0.000 0.282 94 Y C 2.605 178.386 175.900 -0.199 0.000 1.126 94 Y CA 1.835 59.819 58.100 -0.193 0.000 1.111 94 Y CB -0.537 37.853 38.460 -0.118 0.000 0.987 94 Y HN -0.002 nan 8.280 nan 0.000 0.489 95 Q N -0.414 119.310 119.800 -0.128 0.000 2.061 95 Q HA -0.265 4.075 4.340 -0.000 0.000 0.204 95 Q C 2.212 178.078 176.000 -0.224 0.000 0.984 95 Q CA 2.317 57.990 55.803 -0.217 0.000 0.846 95 Q CB -1.102 27.611 28.738 -0.042 0.000 0.902 95 Q HN 0.718 nan 8.270 nan 0.000 0.421 96 Y N -0.112 120.051 120.300 -0.228 0.000 2.097 96 Y HA -0.282 4.268 4.550 -0.000 0.000 0.282 96 Y C 2.426 178.149 175.900 -0.296 0.000 1.152 96 Y CA 2.098 60.083 58.100 -0.193 0.000 1.136 96 Y CB -0.293 38.107 38.460 -0.099 0.000 0.975 96 Y HN 0.127 nan 8.280 nan 0.000 0.498 97 S N 0.069 115.668 115.700 -0.168 0.000 2.370 97 S HA -0.215 4.255 4.470 -0.000 0.000 0.226 97 S C 1.878 176.154 174.600 -0.540 0.000 1.033 97 S CA 1.525 59.411 58.200 -0.522 0.000 1.011 97 S CB -0.275 62.110 63.200 -1.359 0.000 0.852 97 S HN 0.402 nan 8.310 nan 0.000 0.457 98 K N 0.562 120.666 120.400 -0.494 0.000 2.063 98 K HA -0.139 4.181 4.320 -0.000 0.000 0.208 98 K C 2.236 178.750 176.600 -0.143 0.000 1.048 98 K CA 1.310 57.429 56.287 -0.279 0.000 0.928 98 K CB -0.169 32.004 32.500 -0.545 0.000 0.713 98 K HN 0.184 nan 8.250 nan 0.000 0.442 99 E N 0.877 120.936 120.200 -0.235 0.000 2.047 99 E HA -0.141 4.209 4.350 -0.000 0.000 0.191 99 E C 1.824 178.296 176.600 -0.214 0.000 0.987 99 E CA 0.799 57.072 56.400 -0.211 0.000 0.799 99 E CB -0.103 29.392 29.700 -0.341 0.000 0.752 99 E HN 0.022 nan 8.360 nan 0.000 0.449 100 L N 0.091 121.124 121.223 -0.318 0.000 2.012 100 L HA -0.149 4.191 4.340 -0.000 0.000 0.210 100 L C 2.304 178.916 176.870 -0.430 0.000 1.073 100 L CA 1.415 56.075 54.840 -0.298 0.000 0.748 100 L CB -1.006 40.906 42.059 -0.245 0.000 0.891 100 L HN 0.284 nan 8.230 nan 0.000 0.431 101 L N -1.097 119.697 121.223 -0.715 0.000 2.013 101 L HA -0.279 4.061 4.340 -0.000 0.000 0.212 101 L C 2.615 179.184 176.870 -0.502 0.000 1.073 101 L CA 1.943 56.216 54.840 -0.944 0.000 0.753 101 L CB -0.950 40.744 42.059 -0.608 0.000 0.890 101 L HN 0.392 nan 8.230 nan 0.000 0.432 102 H N -1.966 116.978 119.070 -0.211 0.000 2.353 102 H HA -0.208 4.348 4.556 -0.000 0.000 0.300 102 H C 2.122 177.395 175.328 -0.092 0.000 1.090 102 H CA 2.132 58.109 56.048 -0.118 0.000 1.327 102 H CB -0.512 29.199 29.762 -0.084 0.000 1.383 102 H HN 0.535 nan 8.280 nan 0.000 0.508 103 Y N 1.005 121.255 120.300 -0.084 0.000 2.128 103 Y HA -0.290 4.260 4.550 -0.000 0.000 0.284 103 Y C 2.770 178.629 175.900 -0.067 0.000 1.154 103 Y CA 1.621 59.672 58.100 -0.081 0.000 1.149 103 Y CB -0.626 37.768 38.460 -0.110 0.000 0.976 103 Y HN 0.128 nan 8.280 nan 0.000 0.505 104 C N -0.603 118.721 119.300 0.040 0.000 2.453 104 C HA -0.152 4.308 4.460 -0.000 0.000 0.277 104 C C 2.650 177.592 174.990 -0.080 0.000 1.262 104 C CA 0.734 59.754 59.018 0.002 0.000 1.718 104 C CB -1.502 26.253 27.740 0.025 0.000 2.031 104 C HN 0.601 nan 8.230 nan 0.000 0.480 105 L N 1.070 122.221 121.223 -0.119 0.000 2.042 105 L HA -0.158 4.182 4.340 -0.000 0.000 0.210 105 L C 2.478 179.296 176.870 -0.086 0.000 1.076 105 L CA 1.847 56.626 54.840 -0.102 0.000 0.749 105 L CB -1.024 40.954 42.059 -0.134 0.000 0.893 105 L HN 0.429 nan 8.230 nan 0.000 0.432 106 E N -0.947 119.188 120.200 -0.108 0.000 2.204 106 E HA -0.172 4.178 4.350 -0.000 0.000 0.194 106 E C 1.725 178.240 176.600 -0.143 0.000 0.989 106 E CA 0.705 57.035 56.400 -0.117 0.000 0.824 106 E CB 0.146 29.763 29.700 -0.139 0.000 0.756 106 E HN 0.395 nan 8.360 nan 0.000 0.477 107 R N 0.039 120.430 120.500 -0.181 0.000 2.393 107 R HA 0.121 4.461 4.340 -0.000 0.000 0.244 107 R C -0.353 175.902 176.300 -0.075 0.000 0.920 107 R CA 0.106 56.114 56.100 -0.155 0.000 1.076 107 R CB 0.473 30.629 30.300 -0.239 0.000 1.119 107 R HN 0.107 nan 8.270 nan 0.000 0.524 108 E N 0.761 120.927 120.200 -0.058 0.000 2.360 108 E HA -0.231 4.119 4.350 -0.000 0.000 0.238 108 E C -0.754 175.850 176.600 0.006 0.000 1.186 108 E CA 0.483 56.870 56.400 -0.022 0.000 0.719 108 E CB -1.310 28.378 29.700 -0.019 0.000 1.236 108 E HN 0.431 nan 8.360 nan 0.000 0.386 109 I N 1.051 121.634 120.570 0.022 0.000 2.325 109 I HA 0.190 4.360 4.170 -0.000 0.000 0.291 109 I C -1.977 174.198 176.117 0.097 0.000 1.019 109 I CA -2.213 59.129 61.300 0.069 0.000 1.302 109 I CB 0.643 38.714 38.000 0.118 0.000 1.401 109 I HN -0.222 nan 8.210 nan 0.000 0.485 110 P HA -0.090 nan 4.420 nan 0.000 0.261 110 P C -0.922 176.451 177.300 0.122 0.000 1.173 110 P CA 0.389 63.533 63.100 0.073 0.000 0.760 110 P CB 0.125 31.831 31.700 0.009 0.000 0.783 111 F N 5.586 125.528 119.950 -0.013 0.000 2.460 111 F HA 0.498 5.025 4.527 -0.000 0.000 0.341 111 F C -1.452 174.376 175.800 0.046 0.000 1.130 111 F CA -0.897 57.122 58.000 0.032 0.000 0.962 111 F CB 0.757 39.812 39.000 0.091 0.000 1.171 111 F HN 0.000 nan 8.300 nan 0.000 0.436 112 L N 8.524 129.481 121.223 -0.444 0.000 2.343 112 L HA 0.449 4.789 4.340 -0.000 0.000 0.278 112 L C -0.963 175.699 176.870 -0.347 0.000 0.996 112 L CA -0.754 53.864 54.840 -0.371 0.000 0.831 112 L CB 1.168 43.086 42.059 -0.235 0.000 1.232 112 L HN 0.613 nan 8.230 nan 0.000 0.413 113 Y N 1.640 121.678 120.300 -0.438 0.000 2.633 113 Y HA 0.951 5.501 4.550 -0.000 0.000 0.339 113 Y C -0.441 175.369 175.900 -0.150 0.000 1.045 113 Y CA -1.753 56.165 58.100 -0.305 0.000 1.098 113 Y CB 1.534 39.805 38.460 -0.314 0.000 1.296 113 Y HN 0.531 nan 8.280 nan 0.000 0.494 114 A N 2.059 124.915 122.820 0.060 0.000 2.252 114 A HA 0.578 4.898 4.320 -0.000 0.000 0.309 114 A C 0.085 177.689 177.584 0.034 0.000 1.285 114 A CA -0.140 51.850 52.037 -0.078 0.000 0.900 114 A CB 0.372 19.451 19.000 0.132 0.000 1.157 114 A HN 0.871 nan 8.150 nan 0.000 0.536 115 S N 1.768 117.353 115.700 -0.193 0.000 2.521 115 S HA 0.802 5.272 4.470 -0.000 0.000 0.278 115 S C 0.279 174.831 174.600 -0.081 0.000 1.140 115 S CA 0.234 58.406 58.200 -0.047 0.000 1.028 115 S CB 0.972 64.121 63.200 -0.086 0.000 1.203 115 S HN 1.577 nan 8.310 nan 0.000 0.491 116 S N -1.375 114.277 115.700 -0.080 0.000 2.542 116 S HA 0.579 5.049 4.470 -0.000 0.000 0.276 116 S C 0.103 174.618 174.600 -0.141 0.000 1.148 116 S CA 0.013 58.196 58.200 -0.029 0.000 0.886 116 S CB 0.917 64.195 63.200 0.131 0.000 1.109 116 S HN 1.104 nan 8.310 nan 0.000 0.458 117 A N 3.041 125.716 122.820 -0.242 0.000 2.216 117 A HA 0.319 4.638 4.320 -0.000 0.000 0.214 117 A C 2.083 179.627 177.584 -0.067 0.000 1.160 117 A CA 1.533 53.353 52.037 -0.362 0.000 0.725 117 A CB -0.955 17.318 19.000 -1.212 0.000 0.784 117 A HN 1.406 nan 8.150 nan 0.000 0.472 118 A N 0.139 122.956 122.820 -0.005 0.000 2.070 118 A HA -0.106 4.214 4.320 -0.000 0.000 0.220 118 A C 2.323 179.923 177.584 0.028 0.000 1.159 118 A CA 2.160 54.249 52.037 0.088 0.000 0.656 118 A CB -1.293 17.850 19.000 0.239 0.000 0.800 118 A HN 0.778 nan 8.150 nan 0.000 0.453 119 T N -3.504 110.994 114.554 -0.093 0.000 2.929 119 T HA -0.204 4.146 4.350 -0.000 0.000 0.271 119 T C 1.625 176.210 174.700 -0.191 0.000 1.085 119 T CA 1.546 63.550 62.100 -0.160 0.000 1.125 119 T CB -0.672 68.069 68.868 -0.211 0.000 0.874 119 T HN 0.582 nan 8.240 nan 0.000 0.494 120 Y N 2.015 122.337 120.300 0.036 0.000 2.337 120 Y HA 0.296 4.846 4.550 -0.000 0.000 0.293 120 Y C 2.070 177.976 175.900 0.010 0.000 1.123 120 Y CA 0.126 58.246 58.100 0.034 0.000 1.201 120 Y CB -0.592 37.943 38.460 0.125 0.000 1.011 120 Y HN 0.401 nan 8.280 nan 0.000 0.545 121 G N 0.912 109.822 108.800 0.183 0.000 2.370 121 G HA2 -0.015 3.944 3.960 -0.000 0.000 0.293 121 G HA3 -0.015 3.944 3.960 -0.000 0.000 0.293 121 G C 0.512 175.488 174.900 0.127 0.000 0.992 121 G CA 0.481 45.656 45.100 0.125 0.000 1.247 121 G HN 1.075 nan 8.290 nan 0.000 0.505 122 G N -0.486 108.420 108.800 0.177 0.000 3.038 122 G HA2 0.265 4.225 3.960 -0.000 0.000 0.241 122 G HA3 0.265 4.225 3.960 -0.000 0.000 0.241 122 G C 0.021 174.989 174.900 0.114 0.000 0.968 122 G CA 0.835 46.032 45.100 0.162 0.000 0.949 122 G HN 2.428 nan 8.290 nan 0.000 0.394 123 R N -0.838 119.743 120.500 0.136 0.000 2.728 123 R HA 0.786 5.126 4.340 -0.000 0.000 0.274 123 R C 0.550 176.936 176.300 0.144 0.000 1.030 123 R CA -0.300 55.809 56.100 0.014 0.000 0.876 123 R CB 0.471 30.654 30.300 -0.195 0.000 1.259 123 R HN 0.713 nan 8.270 nan 0.000 0.468 124 T N -2.603 111.979 114.554 0.046 0.000 3.044 124 T HA 0.259 4.609 4.350 -0.000 0.000 0.260 124 T C 0.297 175.027 174.700 0.049 0.000 1.019 124 T CA 0.453 62.555 62.100 0.002 0.000 0.921 124 T CB -0.216 68.554 68.868 -0.163 0.000 1.053 124 T HN 0.791 nan 8.240 nan 0.000 0.533 125 S N -0.249 115.517 115.700 0.110 0.000 2.683 125 S HA 0.470 4.940 4.470 -0.000 0.000 0.269 125 S C -1.804 172.749 174.600 -0.078 0.000 1.165 125 S CA -0.581 57.733 58.200 0.191 0.000 0.840 125 S CB 0.457 63.697 63.200 0.067 0.000 1.169 125 S HN 0.040 nan 8.310 nan 0.000 0.490 126 D N -0.018 120.374 120.400 -0.014 0.000 2.737 126 D HA -0.126 4.513 4.640 -0.000 0.000 0.238 126 D C -1.076 174.934 176.300 -0.484 0.000 1.157 126 D CA 0.853 54.697 54.000 -0.261 0.000 0.694 126 D CB -1.720 38.907 40.800 -0.290 0.000 1.021 126 D HN 0.467 nan 8.370 nan 0.000 0.420 127 F N 0.565 120.291 119.950 -0.374 0.000 2.652 127 F HA 0.319 4.846 4.527 -0.000 0.000 0.352 127 F C 1.233 176.746 175.800 -0.477 0.000 1.259 127 F CA -0.230 57.328 58.000 -0.737 0.000 1.249 127 F CB -0.033 38.566 39.000 -0.668 0.000 1.628 127 F HN -0.001 nan 8.300 nan 0.000 0.654 128 I N 1.025 121.454 120.570 -0.236 0.000 2.493 128 I HA 0.245 4.415 4.170 -0.000 0.000 0.298 128 I C 0.058 176.367 176.117 0.319 0.000 0.998 128 I CA -1.026 60.242 61.300 -0.054 0.000 1.137 128 I CB 1.647 39.398 38.000 -0.415 0.000 1.310 128 I HN 0.160 nan 8.210 nan 0.000 0.445 129 E N 3.952 124.317 120.200 0.276 0.000 1.999 129 E HA 0.202 4.552 4.350 -0.000 0.000 0.296 129 E C -0.512 176.193 176.600 0.175 0.000 1.187 129 E CA -0.050 56.484 56.400 0.223 0.000 1.229 129 E CB 0.055 29.801 29.700 0.076 0.000 1.131 129 E HN 0.414 nan 8.360 nan 0.000 0.478 130 S N 0.530 116.406 115.700 0.293 0.000 2.537 130 S HA 0.243 4.713 4.470 -0.000 0.000 0.271 130 S C 0.508 175.252 174.600 0.239 0.000 1.148 130 S CA -0.889 57.461 58.200 0.251 0.000 0.868 130 S CB 1.202 64.589 63.200 0.312 0.000 1.115 130 S HN 0.328 nan 8.310 nan 0.000 0.461 131 R N 1.694 122.271 120.500 0.128 0.000 2.117 131 R HA -0.125 4.215 4.340 -0.000 0.000 0.243 131 R C 1.053 177.374 176.300 0.035 0.000 1.143 131 R CA 2.480 58.664 56.100 0.140 0.000 0.968 131 R CB -0.708 29.666 30.300 0.123 0.000 0.863 131 R HN 0.814 nan 8.270 nan 0.000 0.444 132 E N -0.886 119.235 120.200 -0.131 0.000 2.209 132 E HA -0.195 4.155 4.350 -0.000 0.000 0.196 132 E C 1.302 177.677 176.600 -0.376 0.000 0.993 132 E CA 1.543 57.733 56.400 -0.351 0.000 0.819 132 E CB -0.273 29.035 29.700 -0.653 0.000 0.745 132 E HN 0.554 nan 8.360 nan 0.000 0.477 133 Y N 0.313 120.655 120.300 0.069 0.000 2.457 133 Y HA 0.239 4.789 4.550 -0.000 0.000 0.263 133 Y C 0.044 176.006 175.900 0.104 0.000 1.164 133 Y CA -0.216 57.936 58.100 0.087 0.000 1.274 133 Y CB 0.360 38.914 38.460 0.157 0.000 1.097 133 Y HN -0.116 nan 8.280 nan 0.000 0.523 134 E N 1.509 121.774 120.200 0.109 0.000 2.166 134 E HA 0.396 4.746 4.350 -0.000 0.000 0.275 134 E C -0.405 176.059 176.600 -0.228 0.000 0.941 134 E CA -0.700 55.670 56.400 -0.050 0.000 0.784 134 E CB 1.442 31.132 29.700 -0.017 0.000 1.115 134 E HN -0.025 nan 8.360 nan 0.000 0.399 135 K N 3.533 123.805 120.400 -0.214 0.000 3.009 135 K HA 0.147 4.466 4.320 -0.000 0.000 0.228 135 K C -2.805 173.731 176.600 -0.106 0.000 1.307 135 K CA -1.228 54.935 56.287 -0.206 0.000 0.882 135 K CB 0.635 33.072 32.500 -0.105 0.000 1.275 135 K HN 0.278 nan 8.250 nan 0.000 0.551 136 P HA -0.028 nan 4.420 nan 0.000 0.268 136 P C 0.279 177.616 177.300 0.062 0.000 1.208 136 P CA 0.006 63.108 63.100 0.002 0.000 0.777 136 P CB 0.797 32.515 31.700 0.031 0.000 0.875 137 L N 0.472 121.765 121.223 0.116 0.000 2.640 137 L HA 0.127 4.467 4.340 -0.000 0.000 0.230 137 L C 0.633 177.659 176.870 0.260 0.000 1.123 137 L CA 0.279 55.218 54.840 0.165 0.000 0.900 137 L CB -0.515 41.648 42.059 0.174 0.000 1.146 137 L HN 0.520 nan 8.230 nan 0.000 0.484 138 N N -3.729 115.103 118.700 0.221 0.000 2.708 138 N HA 0.084 4.824 4.740 -0.000 0.000 0.257 138 N C -0.055 175.480 175.510 0.042 0.000 1.373 138 N CA -0.735 52.420 53.050 0.177 0.000 0.843 138 N CB 1.387 39.867 38.487 -0.011 0.000 1.503 138 N HN -0.303 nan 8.380 nan 0.000 0.504 139 V N 0.208 120.021 119.914 -0.168 0.000 2.626 139 V HA -0.080 4.040 4.120 -0.000 0.000 0.252 139 V C 1.589 177.696 176.094 0.021 0.000 1.067 139 V CA 1.685 63.993 62.300 0.013 0.000 1.081 139 V CB -1.054 30.801 31.823 0.053 0.000 0.686 139 V HN 0.634 nan 8.190 nan 0.000 0.468 140 F N 1.948 121.790 119.950 -0.180 0.000 2.069 140 F HA -0.025 4.502 4.527 -0.000 0.000 0.298 140 F C 2.149 177.945 175.800 -0.007 0.000 1.113 140 F CA 2.210 60.153 58.000 -0.095 0.000 1.214 140 F CB -1.126 37.798 39.000 -0.127 0.000 0.978 140 F HN 0.176 nan 8.300 nan 0.000 0.474 141 G N -1.216 107.509 108.800 -0.124 0.000 2.442 141 G HA2 -0.359 3.601 3.960 -0.000 0.000 0.219 141 G HA3 -0.359 3.601 3.960 -0.000 0.000 0.219 141 G C 1.590 176.439 174.900 -0.084 0.000 1.141 141 G CA 0.971 45.976 45.100 -0.158 0.000 0.763 141 G HN 0.529 nan 8.290 nan 0.000 0.554 142 Y N 2.729 122.979 120.300 -0.083 0.000 2.181 142 Y HA -0.219 4.331 4.550 -0.000 0.000 0.288 142 Y C 3.150 179.044 175.900 -0.009 0.000 1.146 142 Y CA 1.738 59.843 58.100 0.009 0.000 1.164 142 Y CB -0.367 38.103 38.460 0.016 0.000 0.982 142 Y HN 0.322 nan 8.280 nan 0.000 0.515 143 S N -0.570 115.049 115.700 -0.136 0.000 2.399 143 S HA -0.147 4.323 4.470 -0.000 0.000 0.231 143 S C 1.922 176.419 174.600 -0.173 0.000 1.022 143 S CA 1.001 59.090 58.200 -0.185 0.000 0.983 143 S CB -0.269 62.861 63.200 -0.118 0.000 0.803 143 S HN 0.320 nan 8.310 nan 0.000 0.480 144 K N 0.730 120.973 120.400 -0.262 0.000 2.044 144 K HA 0.133 4.453 4.320 -0.000 0.000 0.204 144 K C 1.785 178.356 176.600 -0.048 0.000 1.049 144 K CA 0.909 57.099 56.287 -0.162 0.000 0.945 144 K CB -0.867 31.448 32.500 -0.309 0.000 0.724 144 K HN 0.513 nan 8.250 nan 0.000 0.440 145 F N 2.239 122.048 119.950 -0.235 0.000 2.065 145 F HA -0.247 4.280 4.527 -0.000 0.000 0.298 145 F C 2.069 177.741 175.800 -0.212 0.000 1.112 145 F CA 1.228 59.096 58.000 -0.220 0.000 1.212 145 F CB -0.566 38.298 39.000 -0.228 0.000 0.975 145 F HN -0.077 nan 8.300 nan 0.000 0.476 146 L N -0.527 120.353 121.223 -0.573 0.000 2.131 146 L HA -0.166 4.174 4.340 -0.000 0.000 0.210 146 L C 2.187 178.988 176.870 -0.114 0.000 1.092 146 L CA 1.606 56.061 54.840 -0.642 0.000 0.759 146 L CB -1.212 40.325 42.059 -0.868 0.000 0.903 146 L HN 0.302 nan 8.230 nan 0.000 0.435 147 F N 0.274 120.198 119.950 -0.044 0.000 2.146 147 F HA -0.181 4.346 4.527 -0.000 0.000 0.298 147 F C 2.187 177.945 175.800 -0.070 0.000 1.096 147 F CA 1.622 59.640 58.000 0.030 0.000 1.275 147 F CB -0.387 38.567 39.000 -0.077 0.000 1.008 147 F HN 0.177 nan 8.300 nan 0.000 0.480 148 D N 0.286 120.577 120.400 -0.183 0.000 2.123 148 D HA -0.172 4.468 4.640 -0.000 0.000 0.196 148 D C 2.191 178.298 176.300 -0.321 0.000 0.992 148 D CA 1.265 55.131 54.000 -0.223 0.000 0.833 148 D CB -0.342 40.380 40.800 -0.129 0.000 0.954 148 D HN 0.331 nan 8.370 nan 0.000 0.455 149 E N -0.186 119.759 120.200 -0.425 0.000 2.110 149 E HA -0.179 4.171 4.350 -0.000 0.000 0.193 149 E C 2.060 178.513 176.600 -0.245 0.000 0.988 149 E CA 0.519 56.688 56.400 -0.385 0.000 0.804 149 E CB -0.388 28.978 29.700 -0.556 0.000 0.745 149 E HN 0.458 nan 8.360 nan 0.000 0.458 150 Y N 1.136 121.237 120.300 -0.332 0.000 2.163 150 Y HA -0.213 4.337 4.550 -0.000 0.000 0.288 150 Y C 2.349 178.006 175.900 -0.405 0.000 1.136 150 Y CA 1.190 59.109 58.100 -0.301 0.000 1.147 150 Y CB -0.259 38.044 38.460 -0.261 0.000 0.987 150 Y HN -0.200 nan 8.280 nan 0.000 0.509 151 V N 0.922 120.545 119.914 -0.485 0.000 2.332 151 V HA -0.359 3.761 4.120 -0.000 0.000 0.248 151 V C 2.409 178.316 176.094 -0.311 0.000 1.055 151 V CA 2.314 64.347 62.300 -0.445 0.000 1.038 151 V CB -0.589 30.987 31.823 -0.411 0.000 0.651 151 V HN 0.378 nan 8.190 nan 0.000 0.450 152 R N -0.462 119.874 120.500 -0.273 0.000 2.105 152 R HA -0.221 4.119 4.340 -0.000 0.000 0.239 152 R C 2.370 178.543 176.300 -0.212 0.000 1.135 152 R CA 1.710 57.686 56.100 -0.206 0.000 0.967 152 R CB -0.324 29.872 30.300 -0.174 0.000 0.861 152 R HN 0.626 nan 8.270 nan 0.000 0.442 153 Q N -0.118 119.513 119.800 -0.281 0.000 2.167 153 Q HA -0.078 4.262 4.340 -0.000 0.000 0.202 153 Q C 1.995 177.827 176.000 -0.280 0.000 0.970 153 Q CA 0.904 56.539 55.803 -0.279 0.000 0.855 153 Q CB 0.143 28.668 28.738 -0.355 0.000 0.911 153 Q HN 0.275 nan 8.270 nan 0.000 0.438 154 I N 0.215 120.579 120.570 -0.344 0.000 2.480 154 I HA -0.161 4.009 4.170 -0.000 0.000 0.251 154 I C 2.139 178.149 176.117 -0.178 0.000 1.124 154 I CA 0.858 61.987 61.300 -0.286 0.000 1.444 154 I CB -0.813 36.976 38.000 -0.351 0.000 1.098 154 I HN 0.276 nan 8.210 nan 0.000 0.428 155 L N 1.161 122.289 121.223 -0.159 0.000 2.010 155 L HA -0.231 4.109 4.340 -0.000 0.000 0.219 155 L C -0.095 176.732 176.870 -0.071 0.000 1.077 155 L CA 2.168 56.949 54.840 -0.098 0.000 0.773 155 L CB -2.027 39.978 42.059 -0.090 0.000 0.892 155 L HN 0.187 nan 8.230 nan 0.000 0.436 156 P HA -0.178 nan 4.420 nan 0.000 0.219 156 P C 1.168 178.440 177.300 -0.047 0.000 1.146 156 P CA 1.227 64.296 63.100 -0.052 0.000 0.808 156 P CB 0.124 31.790 31.700 -0.055 0.000 0.779 157 E N -0.997 119.165 120.200 -0.062 0.000 2.415 157 E HA 0.238 4.588 4.350 -0.000 0.000 0.197 157 E C 0.535 177.106 176.600 -0.049 0.000 1.007 157 E CA -0.190 56.178 56.400 -0.054 0.000 0.890 157 E CB -0.531 29.132 29.700 -0.063 0.000 0.891 157 E HN 0.042 nan 8.360 nan 0.000 0.496 158 A N 0.984 123.772 122.820 -0.054 0.000 2.540 158 A HA 0.044 4.364 4.320 -0.000 0.000 0.239 158 A C 0.553 178.122 177.584 -0.025 0.000 1.061 158 A CA 0.065 52.075 52.037 -0.045 0.000 0.758 158 A CB 0.100 19.075 19.000 -0.043 0.000 0.991 158 A HN 0.187 nan 8.150 nan 0.000 0.502 159 N N 0.251 118.937 118.700 -0.023 0.000 2.235 159 N HA 0.105 4.845 4.740 -0.000 0.000 0.209 159 N C -0.429 175.079 175.510 -0.003 0.000 1.122 159 N CA 0.788 53.830 53.050 -0.013 0.000 0.845 159 N CB 0.286 38.762 38.487 -0.018 0.000 1.004 159 N HN 0.756 nan 8.380 nan 0.000 0.499 160 S N -1.288 114.414 115.700 0.004 0.000 2.625 160 S HA 0.234 4.704 4.470 -0.000 0.000 0.271 160 S C -0.705 173.921 174.600 0.043 0.000 1.161 160 S CA -0.920 57.292 58.200 0.020 0.000 0.820 160 S CB 2.265 65.475 63.200 0.017 0.000 1.137 160 S HN 0.080 nan 8.310 nan 0.000 0.470 161 Q N 0.340 120.176 119.800 0.060 0.000 2.300 161 Q HA 0.378 4.718 4.340 -0.000 0.000 0.280 161 Q C -1.229 174.844 176.000 0.121 0.000 1.033 161 Q CA 0.337 56.190 55.803 0.085 0.000 0.903 161 Q CB 0.152 28.938 28.738 0.081 0.000 1.195 161 Q HN 0.648 nan 8.270 nan 0.000 0.386 162 I N 4.531 125.175 120.570 0.124 0.000 2.468 162 I HA 0.361 4.531 4.170 -0.000 0.000 0.285 162 I C -1.156 175.008 176.117 0.080 0.000 1.039 162 I CA -0.876 60.534 61.300 0.183 0.000 1.074 162 I CB 2.017 40.124 38.000 0.179 0.000 1.228 162 I HN 0.341 nan 8.210 nan 0.000 0.436 163 V N 4.273 124.159 119.914 -0.047 0.000 2.638 163 V HA 0.739 4.859 4.120 -0.000 0.000 0.306 163 V C 0.141 175.711 176.094 -0.873 0.000 1.052 163 V CA -0.569 61.495 62.300 -0.395 0.000 0.885 163 V CB 2.073 33.547 31.823 -0.581 0.000 0.999 163 V HN 0.857 nan 8.190 nan 0.000 0.424 164 G N 2.671 110.813 108.800 -1.096 0.000 2.478 164 G HA2 0.691 4.651 3.960 -0.000 0.000 0.317 164 G HA3 0.691 4.651 3.960 -0.000 0.000 0.317 164 G C -1.206 173.006 174.900 -1.147 0.000 1.259 164 G CA -0.399 43.692 45.100 -1.682 0.000 0.933 164 G HN 0.447 nan 8.290 nan 0.000 0.478 165 F N 1.349 120.857 119.950 -0.736 0.000 2.391 165 F HA 0.405 4.932 4.527 -0.000 0.000 0.359 165 F C 1.137 176.509 175.800 -0.713 0.000 1.122 165 F CA -0.779 56.847 58.000 -0.624 0.000 1.120 165 F CB 1.861 40.466 39.000 -0.658 0.000 1.142 165 F HN 0.262 nan 8.300 nan 0.000 0.483 166 R N 4.961 125.366 120.500 -0.158 0.000 2.891 166 R HA 0.202 4.542 4.340 -0.000 0.000 0.248 166 R C -0.914 175.422 176.300 0.059 0.000 1.439 166 R CA -0.307 55.730 56.100 -0.104 0.000 1.288 166 R CB -0.176 30.138 30.300 0.023 0.000 1.212 166 R HN 0.605 nan 8.270 nan 0.000 0.605 167 Y N 2.390 122.758 120.300 0.113 0.000 2.511 167 Y HA -0.068 4.481 4.550 -0.000 0.000 0.332 167 Y C 0.831 176.776 175.900 0.075 0.000 1.177 167 Y CA -0.396 57.782 58.100 0.130 0.000 1.422 167 Y CB 0.507 39.000 38.460 0.055 0.000 1.271 167 Y HN 0.370 nan 8.280 nan 0.000 0.550 168 F N 0.535 120.566 119.950 0.135 0.000 2.558 168 F HA 0.137 4.664 4.527 -0.000 0.000 0.172 168 F C 0.552 176.356 175.800 0.008 0.000 0.933 168 F CA -0.639 57.371 58.000 0.016 0.000 0.974 168 F CB -0.032 38.895 39.000 -0.122 0.000 2.263 168 F HN 0.335 nan 8.300 nan 0.000 0.690 169 N N 0.301 119.079 118.700 0.131 0.000 2.602 169 N HA 0.282 5.022 4.740 -0.000 0.000 0.238 169 N C -1.314 174.339 175.510 0.239 0.000 1.084 169 N CA -0.072 53.029 53.050 0.085 0.000 0.952 169 N CB 0.715 39.100 38.487 -0.169 0.000 1.244 169 N HN 0.018 nan 8.380 nan 0.000 0.512 170 V N 3.132 123.166 119.914 0.199 0.000 2.649 170 V HA 0.329 4.449 4.120 -0.000 0.000 0.292 170 V C -0.202 176.099 176.094 0.345 0.000 1.055 170 V CA -0.249 62.141 62.300 0.150 0.000 1.023 170 V CB -0.254 31.521 31.823 -0.080 0.000 0.992 170 V HN 0.547 nan 8.190 nan 0.000 0.480 171 Y N 1.486 121.856 120.300 0.116 0.000 2.571 171 Y HA 0.949 5.499 4.550 -0.000 0.000 0.341 171 Y C -0.096 175.644 175.900 -0.268 0.000 1.076 171 Y CA -0.246 57.858 58.100 0.006 0.000 1.029 171 Y CB 1.836 40.336 38.460 0.068 0.000 1.308 171 Y HN 1.090 nan 8.280 nan 0.000 0.461 172 G N 0.788 109.124 108.800 -0.775 0.000 2.340 172 G HA2 0.251 4.211 3.960 -0.000 0.000 0.282 172 G HA3 0.251 4.211 3.960 -0.000 0.000 0.282 172 G C -3.490 170.697 174.900 -1.188 0.000 1.312 172 G CA -1.229 42.948 45.100 -1.539 0.000 0.942 172 G HN 0.528 nan 8.290 nan 0.000 0.495 173 P HA 0.379 nan 4.420 nan 0.000 0.264 173 P C 0.220 177.310 177.300 -0.350 0.000 1.183 173 P CA 0.653 63.242 63.100 -0.851 0.000 0.763 173 P CB 0.212 30.902 31.700 -1.683 0.000 0.807 174 R N 0.943 121.354 120.500 -0.148 0.000 3.415 174 R HA -0.124 4.216 4.340 -0.000 0.000 0.308 174 R C 0.237 176.570 176.300 0.055 0.000 1.126 174 R CA 0.708 56.845 56.100 0.062 0.000 0.797 174 R CB -2.333 28.002 30.300 0.058 0.000 1.462 174 R HN 0.673 nan 8.270 nan 0.000 0.454 175 E N -1.538 118.430 120.200 -0.388 0.000 2.630 175 E HA 0.167 4.517 4.350 -0.000 0.000 0.218 175 E C 1.468 177.470 176.600 -0.997 0.000 0.977 175 E CA 0.226 56.094 56.400 -0.886 0.000 1.038 175 E CB 0.697 29.432 29.700 -1.607 0.000 1.051 175 E HN 0.261 nan 8.360 nan 0.000 0.487 176 G N 2.233 110.635 108.800 -0.662 0.000 2.499 176 G HA2 -0.330 3.630 3.960 -0.000 0.000 0.221 176 G HA3 -0.330 3.630 3.960 -0.000 0.000 0.221 176 G C 1.491 176.172 174.900 -0.364 0.000 1.109 176 G CA 1.361 46.083 45.100 -0.630 0.000 0.749 176 G HN 0.583 nan 8.290 nan 0.000 0.568 177 H N -0.174 118.752 119.070 -0.240 0.000 2.548 177 H HA 0.224 4.780 4.556 -0.000 0.000 0.268 177 H C 1.629 176.882 175.328 -0.126 0.000 0.975 177 H CA 0.719 56.694 56.048 -0.122 0.000 1.195 177 H CB -0.096 29.620 29.762 -0.077 0.000 1.397 177 H HN 0.280 nan 8.280 nan 0.000 0.572 178 K N 1.223 121.160 120.400 -0.772 0.000 2.525 178 K HA 0.055 4.375 4.320 -0.000 0.000 0.192 178 K C 1.272 177.750 176.600 -0.204 0.000 1.029 178 K CA 0.346 56.337 56.287 -0.493 0.000 1.029 178 K CB 0.197 32.341 32.500 -0.594 0.000 0.814 178 K HN 0.484 nan 8.250 nan 0.000 0.503 179 G N 1.729 110.452 108.800 -0.128 0.000 2.685 179 G HA2 -0.461 3.499 3.960 -0.000 0.000 0.329 179 G HA3 -0.461 3.499 3.960 -0.000 0.000 0.329 179 G C 0.924 175.929 174.900 0.174 0.000 1.271 179 G CA 1.129 46.257 45.100 0.047 0.000 1.003 179 G HN 0.408 nan 8.290 nan 0.000 0.549 180 S N -0.368 115.423 115.700 0.152 0.000 2.561 180 S HA 0.185 4.655 4.470 -0.000 0.000 0.225 180 S C 1.933 176.639 174.600 0.176 0.000 0.977 180 S CA 1.740 60.051 58.200 0.184 0.000 0.926 180 S CB 0.048 63.289 63.200 0.068 0.000 0.769 180 S HN 0.433 nan 8.310 nan 0.000 0.533 181 M N 1.527 121.168 119.600 0.068 0.000 2.495 181 M HA 0.431 4.911 4.480 -0.000 0.000 0.237 181 M C 0.901 177.164 176.300 -0.062 0.000 1.131 181 M CA -0.280 55.023 55.300 0.004 0.000 1.032 181 M CB -0.927 31.634 32.600 -0.066 0.000 1.513 181 M HN 0.452 nan 8.290 nan 0.000 0.488 182 A N 1.216 123.968 122.820 -0.114 0.000 2.332 182 A HA 0.391 4.711 4.320 -0.000 0.000 0.258 182 A C 0.830 178.285 177.584 -0.215 0.000 1.087 182 A CA -0.285 51.529 52.037 -0.371 0.000 0.802 182 A CB 0.192 18.796 19.000 -0.659 0.000 1.042 182 A HN 0.507 nan 8.150 nan 0.000 0.489 183 S N 0.674 116.273 115.700 -0.169 0.000 2.566 183 S HA 0.109 4.579 4.470 -0.000 0.000 0.280 183 S C 1.083 175.750 174.600 0.111 0.000 1.343 183 S CA -0.029 58.210 58.200 0.066 0.000 1.036 183 S CB 0.487 63.788 63.200 0.167 0.000 0.866 183 S HN 0.854 nan 8.310 nan 0.000 0.526 184 V N 3.084 123.130 119.914 0.219 0.000 2.407 184 V HA -0.182 3.938 4.120 -0.000 0.000 0.248 184 V C 2.974 179.125 176.094 0.096 0.000 1.055 184 V CA 2.213 64.646 62.300 0.221 0.000 1.049 184 V CB -1.962 30.024 31.823 0.273 0.000 0.662 184 V HN 1.041 nan 8.190 nan 0.000 0.455 185 A N -0.000 122.841 122.820 0.036 0.000 1.884 185 A HA -0.319 4.001 4.320 -0.000 0.000 0.219 185 A C 2.125 179.710 177.584 0.001 0.000 1.197 185 A CA 2.436 54.476 52.037 0.005 0.000 0.637 185 A CB -0.896 18.165 19.000 0.101 0.000 0.827 185 A HN 0.526 nan 8.150 nan 0.000 0.450 186 F N 0.301 120.219 119.950 -0.053 0.000 2.091 186 F HA -0.266 4.261 4.527 -0.000 0.000 0.299 186 F C 2.293 177.992 175.800 -0.169 0.000 1.103 186 F CA 2.521 60.423 58.000 -0.163 0.000 1.228 186 F CB -0.608 38.282 39.000 -0.184 0.000 0.984 186 F HN 0.462 nan 8.300 nan 0.000 0.477 187 H N -0.329 118.761 119.070 0.035 0.000 2.353 187 H HA -0.146 4.410 4.556 -0.000 0.000 0.300 187 H C 2.306 177.526 175.328 -0.180 0.000 1.090 187 H CA 1.846 57.855 56.048 -0.066 0.000 1.327 187 H CB -0.306 29.461 29.762 0.009 0.000 1.383 187 H HN 0.272 nan 8.280 nan 0.000 0.508 188 L N 0.131 121.329 121.223 -0.041 0.000 2.046 188 L HA -0.202 4.137 4.340 -0.000 0.000 0.208 188 L C 2.346 179.067 176.870 -0.248 0.000 1.077 188 L CA 1.465 56.226 54.840 -0.133 0.000 0.747 188 L CB -0.430 41.557 42.059 -0.120 0.000 0.896 188 L HN 0.347 nan 8.230 nan 0.000 0.432 189 N N -0.112 118.415 118.700 -0.288 0.000 2.120 189 N HA -0.209 4.531 4.740 -0.000 0.000 0.188 189 N C 1.857 177.169 175.510 -0.331 0.000 1.024 189 N CA 2.179 55.036 53.050 -0.322 0.000 0.852 189 N CB -0.037 38.267 38.487 -0.305 0.000 1.003 189 N HN 0.387 nan 8.380 nan 0.000 0.424 190 T N -2.586 111.726 114.554 -0.403 0.000 2.896 190 T HA -0.046 4.303 4.350 -0.000 0.000 0.263 190 T C 1.831 176.415 174.700 -0.193 0.000 1.050 190 T CA 0.915 62.818 62.100 -0.328 0.000 1.140 190 T CB -0.447 68.163 68.868 -0.429 0.000 0.877 190 T HN 0.232 nan 8.240 nan 0.000 0.457 191 Q N 0.607 120.303 119.800 -0.174 0.000 2.096 191 Q HA 0.058 4.398 4.340 -0.000 0.000 0.204 191 Q C 2.351 178.261 176.000 -0.149 0.000 0.982 191 Q CA 1.602 57.326 55.803 -0.131 0.000 0.850 191 Q CB -0.430 28.238 28.738 -0.117 0.000 0.901 191 Q HN 0.516 nan 8.270 nan 0.000 0.422 192 L N 0.323 121.411 121.223 -0.224 0.000 2.109 192 L HA -0.136 4.204 4.340 -0.000 0.000 0.207 192 L C 1.733 178.518 176.870 -0.141 0.000 1.086 192 L CA 0.550 55.239 54.840 -0.251 0.000 0.760 192 L CB -0.267 41.462 42.059 -0.551 0.000 0.910 192 L HN 0.235 nan 8.230 nan 0.000 0.437 193 N N -0.004 118.629 118.700 -0.113 0.000 2.453 193 N HA -0.124 4.616 4.740 -0.000 0.000 0.183 193 N C 1.113 176.597 175.510 -0.043 0.000 1.041 193 N CA 0.783 53.813 53.050 -0.033 0.000 0.900 193 N CB -0.263 38.206 38.487 -0.030 0.000 0.961 193 N HN 0.290 nan 8.380 nan 0.000 0.443 194 N N 0.005 118.667 118.700 -0.064 0.000 2.270 194 N HA 0.076 4.816 4.740 -0.000 0.000 0.198 194 N C 0.877 176.362 175.510 -0.042 0.000 1.117 194 N CA 0.364 53.385 53.050 -0.048 0.000 0.845 194 N CB 0.406 38.862 38.487 -0.051 0.000 0.980 194 N HN 0.243 nan 8.380 nan 0.000 0.486 195 G N 0.949 109.722 108.800 -0.045 0.000 2.186 195 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.266 195 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.266 195 G C 0.108 174.981 174.900 -0.044 0.000 0.982 195 G CA 0.548 45.625 45.100 -0.039 0.000 0.670 195 G HN 0.438 nan 8.290 nan 0.000 0.533 196 E N 0.365 120.532 120.200 -0.055 0.000 2.342 196 E HA 0.513 4.862 4.350 -0.000 0.000 0.257 196 E C 0.880 177.439 176.600 -0.068 0.000 1.150 196 E CA 0.053 56.420 56.400 -0.055 0.000 0.926 196 E CB 0.622 30.290 29.700 -0.055 0.000 1.074 196 E HN 0.467 nan 8.360 nan 0.000 0.449 197 S N 1.302 116.964 115.700 -0.063 0.000 2.545 197 S HA 0.285 4.755 4.470 -0.000 0.000 0.275 197 S C -2.331 172.213 174.600 -0.093 0.000 1.299 197 S CA -1.549 56.607 58.200 -0.074 0.000 1.048 197 S CB 0.719 63.883 63.200 -0.061 0.000 0.938 197 S HN 0.206 nan 8.310 nan 0.000 0.496 198 P HA 0.293 nan 4.420 nan 0.000 0.276 198 P C -1.065 176.152 177.300 -0.139 0.000 1.243 198 P CA -0.377 62.646 63.100 -0.128 0.000 0.768 198 P CB 0.376 31.993 31.700 -0.138 0.000 0.856 199 K N 3.074 123.398 120.400 -0.126 0.000 2.244 199 K HA 0.610 4.930 4.320 -0.000 0.000 0.260 199 K C -0.308 176.200 176.600 -0.153 0.000 0.951 199 K CA -0.661 55.547 56.287 -0.132 0.000 0.826 199 K CB 1.573 34.027 32.500 -0.076 0.000 1.108 199 K HN 0.417 nan 8.250 nan 0.000 0.433 200 L N 2.968 124.075 121.223 -0.192 0.000 2.370 200 L HA 0.509 4.849 4.340 -0.000 0.000 0.266 200 L C -0.538 176.414 176.870 0.137 0.000 1.002 200 L CA -1.204 53.552 54.840 -0.139 0.000 0.818 200 L CB 0.981 42.942 42.059 -0.162 0.000 1.325 200 L HN 0.422 nan 8.230 nan 0.000 0.418 201 F N 0.821 120.793 119.950 0.037 0.000 2.553 201 F HA 0.026 4.553 4.527 -0.000 0.000 0.356 201 F C 0.982 176.967 175.800 0.308 0.000 1.142 201 F CA -0.500 57.574 58.000 0.123 0.000 1.322 201 F CB -0.067 38.986 39.000 0.088 0.000 1.126 201 F HN 0.445 nan 8.300 nan 0.000 0.599 202 E N 0.511 120.984 120.200 0.455 0.000 2.417 202 E HA 0.344 4.694 4.350 -0.000 0.000 0.261 202 E C 0.858 177.527 176.600 0.115 0.000 1.000 202 E CA 1.050 57.588 56.400 0.231 0.000 0.919 202 E CB 0.079 29.861 29.700 0.137 0.000 0.955 202 E HN 0.795 nan 8.360 nan 0.000 0.455 203 G N 2.917 111.623 108.800 -0.156 0.000 2.157 203 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.239 203 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.239 203 G C 0.953 175.354 174.900 -0.832 0.000 0.982 203 G CA 0.360 45.191 45.100 -0.448 0.000 0.650 203 G HN 0.533 nan 8.290 nan 0.000 0.527 204 S N 0.878 116.405 115.700 -0.288 0.000 2.507 204 S HA -0.031 4.439 4.470 -0.000 0.000 0.235 204 S C 2.215 176.880 174.600 0.108 0.000 0.988 204 S CA 1.332 59.535 58.200 0.006 0.000 0.944 204 S CB -0.148 63.228 63.200 0.293 0.000 0.762 204 S HN 0.841 nan 8.310 nan 0.000 0.526 205 E N 2.523 122.720 120.200 -0.005 0.000 2.097 205 E HA -0.206 4.144 4.350 -0.000 0.000 0.196 205 E C 0.588 177.217 176.600 0.048 0.000 1.000 205 E CA 1.215 57.633 56.400 0.031 0.000 0.804 205 E CB -0.530 29.139 29.700 -0.051 0.000 0.740 205 E HN 0.470 nan 8.360 nan 0.000 0.454 206 N N 0.042 118.699 118.700 -0.072 0.000 2.270 206 N HA 0.101 4.841 4.740 -0.000 0.000 0.198 206 N C -0.690 174.999 175.510 0.298 0.000 1.117 206 N CA 0.102 53.180 53.050 0.048 0.000 0.845 206 N CB 0.163 38.638 38.487 -0.021 0.000 0.980 206 N HN 0.028 nan 8.380 nan 0.000 0.486 207 F N 1.507 121.690 119.950 0.389 0.000 2.415 207 F HA 0.449 4.976 4.527 -0.000 0.000 0.348 207 F C 0.708 176.833 175.800 0.541 0.000 1.119 207 F CA -1.069 57.246 58.000 0.524 0.000 1.069 207 F CB 1.064 40.447 39.000 0.639 0.000 1.124 207 F HN -0.391 nan 8.300 nan 0.000 0.472 208 K N 4.125 124.859 120.400 0.557 0.000 2.422 208 K HA 0.692 5.012 4.320 -0.000 0.000 0.251 208 K C -0.500 175.978 176.600 -0.205 0.000 0.933 208 K CA -1.144 55.249 56.287 0.176 0.000 0.798 208 K CB 3.246 35.828 32.500 0.138 0.000 1.238 208 K HN 0.442 nan 8.250 nan 0.000 0.428 209 R N 0.853 121.037 120.500 -0.527 0.000 2.837 209 R HA 0.218 4.558 4.340 -0.000 0.000 0.271 209 R C -1.046 174.745 176.300 -0.849 0.000 0.993 209 R CA -0.943 54.639 56.100 -0.863 0.000 0.931 209 R CB 1.281 30.780 30.300 -1.335 0.000 1.206 209 R HN 0.622 nan 8.270 nan 0.000 0.474 210 D N 1.997 122.001 120.400 -0.661 0.000 2.435 210 D HA 0.147 4.787 4.640 -0.000 0.000 0.230 210 D C -0.669 175.410 176.300 -0.369 0.000 1.215 210 D CA -0.133 53.578 54.000 -0.483 0.000 0.947 210 D CB -0.321 40.132 40.800 -0.579 0.000 1.048 210 D HN 0.186 nan 8.370 nan 0.000 0.512 211 F N 2.352 122.237 119.950 -0.109 0.000 2.445 211 F HA 0.202 4.729 4.527 -0.000 0.000 0.359 211 F C 0.755 176.676 175.800 0.202 0.000 1.101 211 F CA -0.504 57.522 58.000 0.044 0.000 1.177 211 F CB 1.250 40.192 39.000 -0.096 0.000 1.110 211 F HN -0.035 nan 8.300 nan 0.000 0.522 212 V N 6.001 126.158 119.914 0.404 0.000 2.604 212 V HA 0.384 4.504 4.120 -0.000 0.000 0.305 212 V C -1.281 174.781 176.094 -0.053 0.000 1.043 212 V CA -0.931 61.477 62.300 0.181 0.000 0.888 212 V CB 1.467 33.283 31.823 -0.013 0.000 0.995 212 V HN 0.577 nan 8.190 nan 0.000 0.429 213 Y N 4.707 124.824 120.300 -0.305 0.000 2.359 213 Y HA 0.254 4.804 4.550 -0.000 0.000 0.330 213 Y C 0.999 176.617 175.900 -0.470 0.000 1.143 213 Y CA 0.958 58.642 58.100 -0.693 0.000 1.318 213 Y CB 1.883 40.080 38.460 -0.439 0.000 1.234 213 Y HN 0.513 nan 8.280 nan 0.000 0.522 214 V N 6.195 125.379 119.914 -1.217 0.000 2.469 214 V HA -0.217 3.903 4.120 -0.000 0.000 0.251 214 V C 1.898 177.552 176.094 -0.732 0.000 1.064 214 V CA 2.592 64.318 62.300 -0.956 0.000 1.066 214 V CB -1.044 30.154 31.823 -1.041 0.000 0.667 214 V HN 1.101 nan 8.190 nan 0.000 0.461 215 G N -0.766 107.586 108.800 -0.747 0.000 2.440 215 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.218 215 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.218 215 G C 1.261 176.081 174.900 -0.133 0.000 1.154 215 G CA 1.047 45.998 45.100 -0.249 0.000 0.767 215 G HN 0.570 nan 8.290 nan 0.000 0.552 216 D N 0.116 120.487 120.400 -0.050 0.000 2.117 216 D HA -0.063 4.577 4.640 -0.000 0.000 0.198 216 D C 2.788 179.038 176.300 -0.083 0.000 0.982 216 D CA 0.562 54.559 54.000 -0.006 0.000 0.828 216 D CB -0.537 40.375 40.800 0.187 0.000 0.967 216 D HN 0.183 nan 8.370 nan 0.000 0.464 217 V N 1.584 121.388 119.914 -0.183 0.000 2.282 217 V HA -0.290 3.830 4.120 -0.000 0.000 0.249 217 V C 2.539 178.432 176.094 -0.336 0.000 1.057 217 V CA 1.995 64.117 62.300 -0.298 0.000 1.032 217 V CB -0.865 30.650 31.823 -0.513 0.000 0.645 217 V HN 0.201 nan 8.190 nan 0.000 0.447 218 A N -0.192 122.424 122.820 -0.339 0.000 1.883 218 A HA -0.271 4.049 4.320 -0.000 0.000 0.217 218 A C 1.999 179.469 177.584 -0.190 0.000 1.186 218 A CA 2.127 53.985 52.037 -0.299 0.000 0.624 218 A CB -0.711 18.109 19.000 -0.301 0.000 0.822 218 A HN 0.547 nan 8.150 nan 0.000 0.444 219 D N -0.309 120.012 120.400 -0.130 0.000 2.123 219 D HA -0.113 4.527 4.640 -0.000 0.000 0.196 219 D C 2.061 178.375 176.300 0.024 0.000 0.992 219 D CA 1.442 55.430 54.000 -0.019 0.000 0.833 219 D CB -0.511 40.299 40.800 0.017 0.000 0.954 219 D HN 0.203 nan 8.370 nan 0.000 0.455 220 V N 1.501 121.318 119.914 -0.162 0.000 2.295 220 V HA -0.235 3.884 4.120 -0.000 0.000 0.246 220 V C 2.232 178.292 176.094 -0.056 0.000 1.049 220 V CA 1.438 63.543 62.300 -0.325 0.000 1.024 220 V CB -0.454 31.031 31.823 -0.562 0.000 0.648 220 V HN 0.244 nan 8.190 nan 0.000 0.447 221 N N 0.183 118.749 118.700 -0.223 0.000 2.036 221 N HA -0.157 4.583 4.740 -0.000 0.000 0.195 221 N C 1.847 177.569 175.510 0.354 0.000 1.037 221 N CA 1.685 54.746 53.050 0.020 0.000 0.855 221 N CB -0.260 38.193 38.487 -0.058 0.000 1.033 221 N HN 0.376 nan 8.380 nan 0.000 0.423 222 L N -0.864 120.473 121.223 0.190 0.000 2.083 222 L HA -0.165 4.175 4.340 -0.000 0.000 0.209 222 L C 2.337 179.372 176.870 0.275 0.000 1.083 222 L CA 0.994 55.969 54.840 0.225 0.000 0.752 222 L CB -0.574 41.543 42.059 0.096 0.000 0.899 222 L HN 0.349 nan 8.230 nan 0.000 0.433 223 W N 0.679 122.067 121.300 0.146 0.000 2.355 223 W HA -0.235 4.425 4.660 -0.000 0.000 0.309 223 W C 2.301 178.868 176.519 0.080 0.000 1.206 223 W CA 1.429 58.842 57.345 0.113 0.000 1.284 223 W CB -0.351 29.220 29.460 0.184 0.000 1.145 223 W HN -0.068 nan 8.180 nan 0.000 0.502 224 F N -0.194 120.004 119.950 0.414 0.000 2.186 224 F HA -0.193 4.334 4.527 -0.000 0.000 0.299 224 F C 2.253 178.102 175.800 0.081 0.000 1.090 224 F CA 1.467 59.641 58.000 0.291 0.000 1.307 224 F CB -1.210 38.101 39.000 0.519 0.000 1.019 224 F HN -0.130 nan 8.300 nan 0.000 0.489 225 L N 0.604 122.017 121.223 0.317 0.000 2.012 225 L HA -0.228 4.112 4.340 -0.000 0.000 0.210 225 L C 2.041 178.921 176.870 0.016 0.000 1.073 225 L CA 1.972 56.912 54.840 0.166 0.000 0.748 225 L CB -0.889 41.333 42.059 0.272 0.000 0.891 225 L HN 0.161 nan 8.230 nan 0.000 0.431 226 E N -0.823 119.336 120.200 -0.068 0.000 2.204 226 E HA -0.147 4.203 4.350 -0.000 0.000 0.194 226 E C 1.625 178.042 176.600 -0.304 0.000 0.989 226 E CA 1.164 57.457 56.400 -0.178 0.000 0.824 226 E CB -0.129 29.444 29.700 -0.212 0.000 0.756 226 E HN 0.630 nan 8.360 nan 0.000 0.477 227 N N -0.780 117.630 118.700 -0.483 0.000 2.356 227 N HA 0.002 4.742 4.740 -0.000 0.000 0.178 227 N C 1.124 176.463 175.510 -0.286 0.000 1.075 227 N CA 0.745 53.449 53.050 -0.577 0.000 0.889 227 N CB 1.317 39.043 38.487 -1.268 0.000 0.999 227 N HN 0.233 nan 8.380 nan 0.000 0.464 228 G N 1.229 109.946 108.800 -0.138 0.000 2.184 228 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.264 228 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.264 228 G C 0.261 175.201 174.900 0.065 0.000 0.975 228 G CA 0.423 45.515 45.100 -0.014 0.000 0.642 228 G HN 0.171 nan 8.290 nan 0.000 0.536 229 V N 0.992 120.963 119.914 0.094 0.000 2.740 229 V HA 0.496 4.616 4.120 -0.000 0.000 0.303 229 V C 0.982 177.296 176.094 0.365 0.000 1.054 229 V CA 0.542 62.976 62.300 0.224 0.000 1.106 229 V CB 1.487 33.456 31.823 0.243 0.000 0.957 229 V HN 0.356 nan 8.190 nan 0.000 0.486 230 S N 1.584 117.475 115.700 0.317 0.000 2.638 230 S HA 0.935 5.405 4.470 -0.000 0.000 0.298 230 S C 0.350 175.150 174.600 0.335 0.000 1.111 230 S CA 0.262 58.622 58.200 0.267 0.000 1.027 230 S CB 1.702 64.984 63.200 0.137 0.000 1.064 230 S HN 1.529 nan 8.310 nan 0.000 0.525 231 G N 0.455 109.324 108.800 0.114 0.000 2.359 231 G HA2 0.141 4.101 3.960 -0.000 0.000 0.303 231 G HA3 0.141 4.101 3.960 -0.000 0.000 0.303 231 G C -1.896 172.679 174.900 -0.543 0.000 1.293 231 G CA -1.021 43.925 45.100 -0.257 0.000 0.964 231 G HN 0.642 nan 8.290 nan 0.000 0.531 232 I N 0.433 120.509 120.570 -0.824 0.000 2.389 232 I HA 0.593 4.763 4.170 -0.000 0.000 0.288 232 I C -0.941 174.699 176.117 -0.795 0.000 0.999 232 I CA -0.512 60.406 61.300 -0.638 0.000 1.129 232 I CB 1.303 39.101 38.000 -0.337 0.000 1.288 232 I HN 0.313 nan 8.210 nan 0.000 0.444 233 F N 3.991 123.833 119.950 -0.181 0.000 2.547 233 F HA 0.403 4.930 4.527 -0.000 0.000 0.316 233 F C 0.381 176.231 175.800 0.084 0.000 1.121 233 F CA -1.059 56.935 58.000 -0.010 0.000 0.911 233 F CB 1.129 40.132 39.000 0.005 0.000 1.179 233 F HN 0.350 nan 8.300 nan 0.000 0.443 234 N N 2.854 121.768 118.700 0.357 0.000 2.407 234 N HA 0.134 4.874 4.740 -0.000 0.000 0.250 234 N C -0.864 174.839 175.510 0.322 0.000 1.236 234 N CA 0.283 53.593 53.050 0.433 0.000 0.879 234 N CB 0.880 39.604 38.487 0.394 0.000 1.088 234 N HN 0.640 nan 8.380 nan 0.000 0.450 235 L N 1.523 122.961 121.223 0.359 0.000 2.442 235 L HA 0.583 4.923 4.340 -0.000 0.000 0.261 235 L C -0.043 176.855 176.870 0.046 0.000 1.000 235 L CA -0.287 54.654 54.840 0.168 0.000 0.882 235 L CB 0.561 42.773 42.059 0.255 0.000 1.207 235 L HN 0.652 nan 8.230 nan 0.000 0.443 236 G N 0.113 108.654 108.800 -0.431 0.000 2.606 236 G HA2 0.268 4.228 3.960 -0.000 0.000 0.300 236 G HA3 0.268 4.228 3.960 -0.000 0.000 0.300 236 G C 0.469 174.751 174.900 -1.029 0.000 1.360 236 G CA 0.347 45.064 45.100 -0.639 0.000 0.783 236 G HN 0.406 nan 8.290 nan 0.000 0.484 237 T N -3.127 110.977 114.554 -0.749 0.000 2.995 237 T HA 0.320 4.670 4.350 -0.000 0.000 0.269 237 T C 2.023 176.471 174.700 -0.421 0.000 1.091 237 T CA 1.690 63.427 62.100 -0.604 0.000 1.128 237 T CB -0.151 68.604 68.868 -0.188 0.000 0.891 237 T HN 2.560 nan 8.240 nan 0.000 0.492 238 G N 1.360 109.882 108.800 -0.464 0.000 2.217 238 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.246 238 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.246 238 G C 0.190 174.948 174.900 -0.238 0.000 0.990 238 G CA -0.054 44.853 45.100 -0.322 0.000 0.627 238 G HN 0.718 nan 8.290 nan 0.000 0.522 239 R N 0.710 121.081 120.500 -0.214 0.000 2.338 239 R HA 0.694 5.034 4.340 -0.000 0.000 0.317 239 R C 0.273 176.453 176.300 -0.200 0.000 0.968 239 R CA 0.122 56.136 56.100 -0.143 0.000 0.849 239 R CB 1.730 31.994 30.300 -0.060 0.000 1.128 239 R HN 0.472 nan 8.270 nan 0.000 0.448 240 A N 3.219 125.913 122.820 -0.209 0.000 2.328 240 A HA 0.305 4.625 4.320 -0.000 0.000 0.284 240 A C -0.410 177.113 177.584 -0.102 0.000 1.160 240 A CA -0.354 51.505 52.037 -0.298 0.000 0.818 240 A CB 0.496 19.181 19.000 -0.526 0.000 1.087 240 A HN 0.734 nan 8.150 nan 0.000 0.504 241 E N 1.157 121.330 120.200 -0.044 0.000 2.288 241 E HA 0.447 4.797 4.350 -0.000 0.000 0.268 241 E C -0.487 176.205 176.600 0.154 0.000 0.885 241 E CA -0.750 55.701 56.400 0.084 0.000 0.767 241 E CB 2.016 31.783 29.700 0.112 0.000 1.220 241 E HN 0.753 nan 8.360 nan 0.000 0.427 242 S N 0.671 116.466 115.700 0.158 0.000 2.593 242 S HA 0.146 4.616 4.470 -0.000 0.000 0.269 242 S C 0.742 175.464 174.600 0.202 0.000 1.334 242 S CA -0.449 57.894 58.200 0.238 0.000 1.015 242 S CB 0.268 63.608 63.200 0.235 0.000 0.912 242 S HN 0.486 nan 8.310 nan 0.000 0.541 243 F N 0.975 121.102 119.950 0.294 0.000 2.161 243 F HA -0.099 4.428 4.527 -0.000 0.000 0.300 243 F C 2.836 178.658 175.800 0.037 0.000 1.089 243 F CA 1.723 59.822 58.000 0.166 0.000 1.282 243 F CB -0.670 38.477 39.000 0.245 0.000 1.010 243 F HN 0.602 nan 8.300 nan 0.000 0.485 244 Q N 0.918 120.876 119.800 0.264 0.000 2.112 244 Q HA -0.212 4.128 4.340 -0.000 0.000 0.206 244 Q C 2.195 178.227 176.000 0.053 0.000 0.987 244 Q CA 2.077 57.968 55.803 0.147 0.000 0.858 244 Q CB -0.714 28.120 28.738 0.160 0.000 0.905 244 Q HN 0.357 nan 8.270 nan 0.000 0.420 245 A N -0.696 122.141 122.820 0.028 0.000 1.877 245 A HA -0.151 4.168 4.320 -0.000 0.000 0.216 245 A C 2.322 179.838 177.584 -0.113 0.000 1.186 245 A CA 1.778 53.797 52.037 -0.031 0.000 0.620 245 A CB -0.990 17.993 19.000 -0.027 0.000 0.822 245 A HN 0.267 nan 8.150 nan 0.000 0.443 246 V N -0.000 119.771 119.914 -0.238 0.000 2.255 246 V HA -0.312 3.808 4.120 -0.000 0.000 0.247 246 V C 3.090 179.079 176.094 -0.174 0.000 1.051 246 V CA 2.177 64.268 62.300 -0.349 0.000 1.018 246 V CB -1.424 30.019 31.823 -0.634 0.000 0.641 246 V HN 0.646 nan 8.190 nan 0.000 0.445 247 A N -0.094 122.667 122.820 -0.098 0.000 1.892 247 A HA -0.315 4.005 4.320 -0.000 0.000 0.218 247 A C 2.013 179.576 177.584 -0.035 0.000 1.188 247 A CA 2.273 54.277 52.037 -0.055 0.000 0.631 247 A CB -0.792 18.191 19.000 -0.028 0.000 0.822 247 A HN 0.576 nan 8.150 nan 0.000 0.447 248 D N -0.005 120.381 120.400 -0.023 0.000 2.106 248 D HA -0.141 4.499 4.640 -0.000 0.000 0.191 248 D C 2.277 178.580 176.300 0.005 0.000 0.997 248 D CA 1.821 55.819 54.000 -0.003 0.000 0.834 248 D CB -0.602 40.200 40.800 0.003 0.000 0.956 248 D HN 0.444 nan 8.370 nan 0.000 0.448 249 A N 0.341 123.153 122.820 -0.013 0.000 1.940 249 A HA -0.176 4.144 4.320 -0.000 0.000 0.219 249 A C 2.393 180.009 177.584 0.053 0.000 1.176 249 A CA 2.272 54.314 52.037 0.009 0.000 0.631 249 A CB -0.845 18.139 19.000 -0.027 0.000 0.814 249 A HN 0.251 nan 8.150 nan 0.000 0.446 250 T N 0.629 115.199 114.554 0.028 0.000 2.668 250 T HA -0.044 4.306 4.350 -0.000 0.000 0.262 250 T C 1.833 176.634 174.700 0.168 0.000 1.045 250 T CA 1.377 63.526 62.100 0.082 0.000 1.152 250 T CB -0.413 68.449 68.868 -0.010 0.000 0.864 250 T HN 0.365 nan 8.240 nan 0.000 0.419 251 L N 1.020 122.287 121.223 0.073 0.000 2.127 251 L HA -0.110 4.230 4.340 -0.000 0.000 0.211 251 L C 3.095 180.029 176.870 0.106 0.000 1.089 251 L CA 1.306 56.189 54.840 0.073 0.000 0.757 251 L CB -0.998 41.070 42.059 0.015 0.000 0.899 251 L HN 0.264 nan 8.230 nan 0.000 0.434 252 A N -0.289 122.586 122.820 0.092 0.000 1.877 252 A HA -0.287 4.033 4.320 -0.000 0.000 0.216 252 A C 2.218 179.852 177.584 0.085 0.000 1.186 252 A CA 1.624 53.704 52.037 0.071 0.000 0.620 252 A CB -0.892 18.143 19.000 0.059 0.000 0.822 252 A HN 0.452 nan 8.150 nan 0.000 0.443 253 Y N -0.013 120.298 120.300 0.018 0.000 2.114 253 Y HA -0.247 4.303 4.550 -0.000 0.000 0.284 253 Y C 2.479 178.333 175.900 -0.077 0.000 1.143 253 Y CA 2.290 60.369 58.100 -0.034 0.000 1.135 253 Y CB -0.331 38.099 38.460 -0.051 0.000 0.980 253 Y HN 0.489 nan 8.280 nan 0.000 0.499 254 H N 0.666 119.811 119.070 0.125 0.000 2.559 254 H HA -0.036 4.520 4.556 -0.000 0.000 0.273 254 H C 0.481 175.781 175.328 -0.047 0.000 1.000 254 H CA 1.179 57.247 56.048 0.033 0.000 1.195 254 H CB 0.238 30.034 29.762 0.057 0.000 1.368 254 H HN 0.219 nan 8.280 nan 0.000 0.592 255 K N 0.152 120.575 120.400 0.038 0.000 3.130 255 K HA -0.217 4.103 4.320 -0.000 0.000 0.282 255 K C 0.196 176.806 176.600 0.016 0.000 1.145 255 K CA 1.139 57.424 56.287 -0.004 0.000 0.831 255 K CB -1.728 30.739 32.500 -0.055 0.000 1.226 255 K HN 0.685 nan 8.250 nan 0.000 0.478 256 K N -2.934 117.493 120.400 0.044 0.000 2.617 256 K HA 0.650 4.970 4.320 -0.000 0.000 0.293 256 K C -0.085 176.517 176.600 0.003 0.000 1.034 256 K CA -0.631 55.668 56.287 0.019 0.000 0.884 256 K CB 1.470 33.980 32.500 0.016 0.000 1.541 256 K HN 0.412 nan 8.250 nan 0.000 0.409 257 G N 0.013 108.803 108.800 -0.017 0.000 2.690 257 G HA2 -0.011 3.949 3.960 -0.000 0.000 0.686 257 G HA3 -0.011 3.949 3.960 -0.000 0.000 0.686 257 G C -1.578 173.300 174.900 -0.037 0.000 1.277 257 G CA -0.230 44.846 45.100 -0.041 0.000 0.799 257 G HN 0.781 nan 8.290 nan 0.000 0.613 258 Q N 0.075 119.846 119.800 -0.048 0.000 2.289 258 Q HA 0.530 4.870 4.340 -0.000 0.000 0.270 258 Q C 0.207 176.162 176.000 -0.076 0.000 1.038 258 Q CA -1.203 54.573 55.803 -0.045 0.000 0.812 258 Q CB 1.285 30.009 28.738 -0.024 0.000 1.300 258 Q HN 0.684 nan 8.270 nan 0.000 0.427 259 I N 3.137 123.646 120.570 -0.101 0.000 2.741 259 I HA -0.050 4.120 4.170 -0.000 0.000 0.288 259 I C 0.383 176.354 176.117 -0.243 0.000 1.192 259 I CA 1.067 62.245 61.300 -0.204 0.000 1.426 259 I CB 0.279 38.123 38.000 -0.260 0.000 1.367 259 I HN 0.733 nan 8.210 nan 0.000 0.563 260 E N 6.620 126.656 120.200 -0.273 0.000 2.199 260 E HA 0.333 4.683 4.350 -0.000 0.000 0.269 260 E C -1.661 174.754 176.600 -0.309 0.000 0.899 260 E CA -0.633 55.646 56.400 -0.201 0.000 0.772 260 E CB 1.272 30.922 29.700 -0.084 0.000 1.155 260 E HN 0.372 nan 8.360 nan 0.000 0.408 261 Y N 4.256 124.574 120.300 0.029 0.000 2.367 261 Y HA 0.277 4.827 4.550 -0.000 0.000 0.342 261 Y C 0.368 176.299 175.900 0.051 0.000 0.979 261 Y CA -0.753 57.377 58.100 0.050 0.000 1.161 261 Y CB 0.683 39.170 38.460 0.045 0.000 1.155 261 Y HN 0.417 nan 8.280 nan 0.000 0.503 262 I N 1.904 122.591 120.570 0.196 0.000 2.664 262 I HA 0.659 4.829 4.170 -0.000 0.000 0.308 262 I C -2.706 173.484 176.117 0.123 0.000 0.984 262 I CA -2.935 58.443 61.300 0.130 0.000 1.213 262 I CB 1.337 39.394 38.000 0.096 0.000 1.379 262 I HN 0.264 nan 8.210 nan 0.000 0.501 263 P HA 0.010 nan 4.420 nan 0.000 0.266 263 P C -0.832 176.408 177.300 -0.099 0.000 1.195 263 P CA 0.182 63.290 63.100 0.014 0.000 0.768 263 P CB 0.170 31.864 31.700 -0.009 0.000 0.838 264 F N 5.155 124.974 119.950 -0.219 0.000 2.541 264 F HA 0.185 4.712 4.527 -0.000 0.000 0.378 264 F C -1.725 173.819 175.800 -0.426 0.000 1.068 264 F CA -1.860 55.870 58.000 -0.449 0.000 1.199 264 F CB -0.047 38.794 39.000 -0.265 0.000 1.091 264 F HN 0.256 nan 8.300 nan 0.000 0.555 265 P HA 0.026 nan 4.420 nan 0.000 0.267 265 P C 0.153 177.328 177.300 -0.208 0.000 1.205 265 P CA 0.021 62.825 63.100 -0.492 0.000 0.765 265 P CB 0.715 32.064 31.700 -0.584 0.000 0.828 266 D N 3.280 123.637 120.400 -0.072 0.000 2.133 266 D HA -0.214 4.426 4.640 -0.000 0.000 0.192 266 D C 1.661 177.979 176.300 0.029 0.000 1.001 266 D CA 1.568 55.573 54.000 0.009 0.000 0.844 266 D CB -0.122 40.674 40.800 -0.006 0.000 0.944 266 D HN 0.569 nan 8.370 nan 0.000 0.447 267 K N 0.715 121.118 120.400 0.005 0.000 2.442 267 K HA -0.113 4.207 4.320 -0.000 0.000 0.199 267 K C 1.719 178.400 176.600 0.135 0.000 1.044 267 K CA 0.877 57.203 56.287 0.065 0.000 0.941 267 K CB -0.142 32.406 32.500 0.080 0.000 0.759 267 K HN 0.241 nan 8.250 nan 0.000 0.472 268 L N 0.753 122.033 121.223 0.095 0.000 2.638 268 L HA 0.167 4.507 4.340 -0.000 0.000 0.232 268 L C 0.206 177.306 176.870 0.382 0.000 1.099 268 L CA -0.384 54.581 54.840 0.209 0.000 0.883 268 L CB 0.251 42.312 42.059 0.003 0.000 1.136 268 L HN -0.002 nan 8.230 nan 0.000 0.492 269 K N 1.321 121.930 120.400 0.348 0.000 2.472 269 K HA 0.163 4.483 4.320 -0.000 0.000 0.280 269 K C 1.146 177.845 176.600 0.165 0.000 1.028 269 K CA 0.834 57.263 56.287 0.237 0.000 1.045 269 K CB 0.396 32.967 32.500 0.118 0.000 0.902 269 K HN 0.260 nan 8.250 nan 0.000 0.478 270 G N 2.903 111.789 108.800 0.144 0.000 2.205 270 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.261 270 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.261 270 G C 0.708 175.724 174.900 0.194 0.000 0.980 270 G CA -0.057 45.122 45.100 0.131 0.000 0.632 270 G HN 0.585 nan 8.290 nan 0.000 0.533 271 R N -0.957 119.710 120.500 0.277 0.000 2.472 271 R HA 0.294 4.634 4.340 -0.000 0.000 0.279 271 R C -0.003 176.506 176.300 0.348 0.000 0.953 271 R CA -0.352 55.944 56.100 0.327 0.000 1.088 271 R CB 0.204 30.751 30.300 0.412 0.000 1.197 271 R HN 0.452 nan 8.270 nan 0.000 0.536 272 Y N 1.982 122.400 120.300 0.197 0.000 2.330 272 Y HA 0.257 4.807 4.550 -0.000 0.000 0.336 272 Y C -0.151 175.824 175.900 0.125 0.000 1.036 272 Y CA -0.894 57.317 58.100 0.186 0.000 1.125 272 Y CB 1.182 39.816 38.460 0.291 0.000 1.194 272 Y HN -0.081 nan 8.280 nan 0.000 0.469 273 Q N 4.518 124.071 119.800 -0.412 0.000 2.314 273 Q HA 0.431 4.770 4.340 -0.000 0.000 0.257 273 Q C 0.291 175.959 176.000 -0.554 0.000 0.975 273 Q CA 0.041 55.665 55.803 -0.298 0.000 0.933 273 Q CB 1.434 30.104 28.738 -0.114 0.000 1.195 273 Q HN 0.910 nan 8.270 nan 0.000 0.426 274 A N 3.737 126.479 122.820 -0.129 0.000 2.132 274 A HA 0.125 4.445 4.320 -0.000 0.000 0.213 274 A C -0.026 177.777 177.584 0.365 0.000 1.154 274 A CA 0.585 52.669 52.037 0.078 0.000 0.753 274 A CB 0.410 19.616 19.000 0.342 0.000 0.826 274 A HN 0.654 nan 8.150 nan 0.000 0.469 275 F N -0.049 119.977 119.950 0.126 0.000 2.604 275 F HA 0.482 5.009 4.527 -0.000 0.000 0.316 275 F C -0.615 175.234 175.800 0.082 0.000 1.136 275 F CA -0.026 58.056 58.000 0.137 0.000 0.989 275 F CB 1.697 40.818 39.000 0.202 0.000 1.258 275 F HN 0.009 nan 8.300 nan 0.000 0.451 276 T N 2.663 116.809 114.554 -0.680 0.000 2.933 276 T HA 0.577 4.927 4.350 -0.000 0.000 0.305 276 T C -1.513 172.446 174.700 -1.235 0.000 1.092 276 T CA -0.691 60.862 62.100 -0.913 0.000 1.008 276 T CB 1.968 70.626 68.868 -0.350 0.000 1.102 276 T HN 0.848 nan 8.240 nan 0.000 0.469 277 Q N 1.915 120.877 119.800 -1.397 0.000 2.296 277 Q HA 0.593 4.933 4.340 -0.000 0.000 0.254 277 Q C -1.164 174.331 176.000 -0.840 0.000 0.936 277 Q CA -0.838 54.420 55.803 -0.908 0.000 0.834 277 Q CB 1.767 30.191 28.738 -0.524 0.000 1.340 277 Q HN 1.176 nan 8.270 nan 0.000 0.428 278 A N 3.369 125.524 122.820 -1.108 0.000 2.492 278 A HA 0.138 4.458 4.320 -0.000 0.000 0.254 278 A C -0.219 177.119 177.584 -0.409 0.000 1.091 278 A CA 0.085 51.496 52.037 -1.042 0.000 0.768 278 A CB 0.330 18.449 19.000 -1.467 0.000 1.028 278 A HN 0.745 nan 8.150 nan 0.000 0.498 279 D N 2.922 123.227 120.400 -0.158 0.000 2.339 279 D HA 0.248 4.888 4.640 -0.000 0.000 0.241 279 D C 0.354 176.647 176.300 -0.012 0.000 1.183 279 D CA -0.091 53.875 54.000 -0.057 0.000 0.859 279 D CB 0.667 41.462 40.800 -0.009 0.000 1.067 279 D HN 0.487 nan 8.370 nan 0.000 0.484 280 L N 3.387 124.599 121.223 -0.017 0.000 2.685 280 L HA 0.039 4.379 4.340 -0.000 0.000 0.233 280 L C 2.000 178.933 176.870 0.105 0.000 1.173 280 L CA -0.126 54.741 54.840 0.046 0.000 0.961 280 L CB -0.075 41.998 42.059 0.023 0.000 1.217 280 L HN 0.334 nan 8.230 nan 0.000 0.478 281 T N -0.113 114.496 114.554 0.092 0.000 2.607 281 T HA -0.176 4.173 4.350 -0.000 0.000 0.267 281 T C 1.735 176.532 174.700 0.161 0.000 1.049 281 T CA 1.707 63.869 62.100 0.104 0.000 1.162 281 T CB -0.128 68.789 68.868 0.081 0.000 0.863 281 T HN 0.374 nan 8.240 nan 0.000 0.424 282 N N 1.215 120.044 118.700 0.214 0.000 2.084 282 N HA -0.045 4.695 4.740 -0.000 0.000 0.190 282 N C 1.845 177.633 175.510 0.463 0.000 1.030 282 N CA 0.728 53.982 53.050 0.339 0.000 0.849 282 N CB -0.728 37.957 38.487 0.331 0.000 1.012 282 N HN 0.192 nan 8.380 nan 0.000 0.423 283 L N 1.966 123.449 121.223 0.433 0.000 1.990 283 L HA -0.155 4.185 4.340 -0.000 0.000 0.213 283 L C 2.147 179.114 176.870 0.162 0.000 1.072 283 L CA 1.746 56.761 54.840 0.292 0.000 0.755 283 L CB -0.375 41.848 42.059 0.273 0.000 0.889 283 L HN 0.006 nan 8.230 nan 0.000 0.432 284 R N 0.014 120.604 120.500 0.150 0.000 2.081 284 R HA -0.002 4.338 4.340 -0.000 0.000 0.235 284 R C 2.245 178.585 176.300 0.068 0.000 1.131 284 R CA 1.388 57.534 56.100 0.076 0.000 0.960 284 R CB -1.622 28.717 30.300 0.066 0.000 0.856 284 R HN 0.540 nan 8.270 nan 0.000 0.436 285 A N 1.243 124.137 122.820 0.122 0.000 1.972 285 A HA -0.036 4.284 4.320 -0.000 0.000 0.219 285 A C 2.290 179.961 177.584 0.145 0.000 1.169 285 A CA 1.675 53.789 52.037 0.130 0.000 0.635 285 A CB -0.493 18.602 19.000 0.158 0.000 0.810 285 A HN 0.332 nan 8.150 nan 0.000 0.446 286 A N -2.024 120.896 122.820 0.167 0.000 2.121 286 A HA 0.333 4.653 4.320 -0.000 0.000 0.218 286 A C 1.947 179.607 177.584 0.127 0.000 1.154 286 A CA 1.679 53.805 52.037 0.149 0.000 0.679 286 A CB -0.702 18.311 19.000 0.021 0.000 0.795 286 A HN 1.825 nan 8.150 nan 0.000 0.458 287 G N -3.263 105.558 108.800 0.035 0.000 2.211 287 G HA2 -0.244 3.715 3.960 -0.000 0.000 0.201 287 G HA3 -0.244 3.715 3.960 -0.000 0.000 0.201 287 G C 0.072 174.765 174.900 -0.345 0.000 0.997 287 G CA 0.068 45.181 45.100 0.021 0.000 0.652 287 G HN 0.662 nan 8.290 nan 0.000 0.500 288 Y N 3.053 122.846 120.300 -0.844 0.000 2.531 288 Y HA 0.445 4.995 4.550 -0.000 0.000 0.347 288 Y C 1.048 176.620 175.900 -0.546 0.000 1.024 288 Y CA 0.296 57.682 58.100 -1.189 0.000 1.306 288 Y CB 0.883 38.655 38.460 -1.148 0.000 1.149 288 Y HN 0.216 nan 8.280 nan 0.000 0.527 289 D N 2.994 122.862 120.400 -0.887 0.000 2.500 289 D HA 0.068 4.708 4.640 -0.000 0.000 0.217 289 D C -0.343 175.628 176.300 -0.548 0.000 1.159 289 D CA -0.155 53.546 54.000 -0.498 0.000 0.828 289 D CB 0.024 40.641 40.800 -0.306 0.000 1.039 289 D HN 0.373 nan 8.370 nan 0.000 0.512 290 K N 1.871 121.689 120.400 -0.969 0.000 2.258 290 K HA 0.312 4.632 4.320 -0.000 0.000 0.264 290 K C -2.163 174.122 176.600 -0.525 0.000 1.007 290 K CA -1.246 54.609 56.287 -0.720 0.000 0.941 290 K CB 0.487 32.480 32.500 -0.845 0.000 0.966 290 K HN 0.124 nan 8.250 nan 0.000 0.480 291 P HA 0.186 nan 4.420 nan 0.000 0.278 291 P C -1.003 176.091 177.300 -0.344 0.000 1.258 291 P CA -0.273 62.696 63.100 -0.219 0.000 0.811 291 P CB 0.527 32.161 31.700 -0.110 0.000 1.063 292 F N -0.286 119.662 119.950 -0.004 0.000 2.480 292 F HA 0.372 4.899 4.527 -0.000 0.000 0.329 292 F C 1.202 177.003 175.800 0.001 0.000 1.091 292 F CA -0.820 57.185 58.000 0.009 0.000 0.972 292 F CB 1.500 40.505 39.000 0.009 0.000 1.150 292 F HN -0.000 nan 8.300 nan 0.000 0.467 293 K N 1.694 122.200 120.400 0.177 0.000 2.451 293 K HA 0.172 4.492 4.320 -0.000 0.000 0.280 293 K C 0.380 177.063 176.600 0.140 0.000 1.020 293 K CA -0.203 56.139 56.287 0.092 0.000 1.008 293 K CB 0.387 32.882 32.500 -0.009 0.000 0.917 293 K HN 0.760 nan 8.250 nan 0.000 0.478 294 T N -1.195 113.415 114.554 0.094 0.000 2.766 294 T HA 0.016 4.366 4.350 -0.000 0.000 0.295 294 T C 1.578 176.349 174.700 0.118 0.000 1.024 294 T CA -0.921 61.236 62.100 0.094 0.000 1.018 294 T CB 0.816 69.716 68.868 0.053 0.000 1.002 294 T HN 0.212 nan 8.240 nan 0.000 0.532 295 V N 1.887 121.858 119.914 0.095 0.000 2.282 295 V HA -0.201 3.919 4.120 -0.000 0.000 0.249 295 V C 3.102 179.203 176.094 0.012 0.000 1.057 295 V CA 2.527 64.844 62.300 0.029 0.000 1.032 295 V CB -1.718 30.049 31.823 -0.094 0.000 0.645 295 V HN 1.100 nan 8.190 nan 0.000 0.447 296 A N -0.445 122.380 122.820 0.009 0.000 1.873 296 A HA -0.314 4.006 4.320 -0.000 0.000 0.218 296 A C 2.135 179.730 177.584 0.019 0.000 1.193 296 A CA 2.353 54.395 52.037 0.009 0.000 0.629 296 A CB -0.578 18.429 19.000 0.012 0.000 0.826 296 A HN 0.665 nan 8.150 nan 0.000 0.447 297 E N -0.929 119.280 120.200 0.014 0.000 2.017 297 E HA -0.067 4.283 4.350 -0.000 0.000 0.193 297 E C 2.261 178.827 176.600 -0.057 0.000 0.997 297 E CA 0.858 57.246 56.400 -0.020 0.000 0.804 297 E CB -0.505 29.173 29.700 -0.036 0.000 0.757 297 E HN 0.576 nan 8.360 nan 0.000 0.448 298 G N 0.907 109.691 108.800 -0.027 0.000 2.459 298 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.217 298 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.217 298 G C 1.771 176.793 174.900 0.203 0.000 1.183 298 G CA 1.052 46.107 45.100 -0.075 0.000 0.776 298 G HN 0.132 nan 8.290 nan 0.000 0.552 299 V N 1.793 121.872 119.914 0.276 0.000 2.295 299 V HA -0.209 3.911 4.120 -0.000 0.000 0.246 299 V C 3.350 179.518 176.094 0.122 0.000 1.049 299 V CA 2.543 64.979 62.300 0.227 0.000 1.024 299 V CB -1.084 30.733 31.823 -0.010 0.000 0.648 299 V HN 0.652 nan 8.190 nan 0.000 0.447 300 T N -1.425 113.162 114.554 0.055 0.000 2.746 300 T HA -0.262 4.088 4.350 -0.000 0.000 0.267 300 T C 1.757 176.455 174.700 -0.003 0.000 1.039 300 T CA 1.645 63.759 62.100 0.024 0.000 1.142 300 T CB -0.374 68.547 68.868 0.089 0.000 0.866 300 T HN 0.613 nan 8.240 nan 0.000 0.444 301 E N -0.164 120.040 120.200 0.007 0.000 2.058 301 E HA -0.222 4.128 4.350 -0.000 0.000 0.194 301 E C 2.070 178.766 176.600 0.161 0.000 0.997 301 E CA 1.030 57.435 56.400 0.010 0.000 0.801 301 E CB -0.290 29.310 29.700 -0.167 0.000 0.746 301 E HN 0.538 nan 8.360 nan 0.000 0.450 302 Y N 0.921 121.271 120.300 0.084 0.000 2.128 302 Y HA -0.226 4.323 4.550 -0.000 0.000 0.284 302 Y C 2.140 178.103 175.900 0.106 0.000 1.154 302 Y CA 1.456 59.691 58.100 0.225 0.000 1.149 302 Y CB -0.385 38.284 38.460 0.349 0.000 0.976 302 Y HN 0.110 nan 8.280 nan 0.000 0.505 303 M N -0.259 119.261 119.600 -0.133 0.000 2.108 303 M HA -0.177 4.303 4.480 -0.000 0.000 0.261 303 M C 2.471 178.352 176.300 -0.698 0.000 1.066 303 M CA 1.648 56.572 55.300 -0.627 0.000 1.107 303 M CB -1.809 30.138 32.600 -1.087 0.000 1.356 303 M HN 0.365 nan 8.290 nan 0.000 0.406 304 A N -1.071 121.488 122.820 -0.436 0.000 1.877 304 A HA -0.236 4.084 4.320 -0.000 0.000 0.216 304 A C 2.074 179.701 177.584 0.072 0.000 1.186 304 A CA 1.635 53.641 52.037 -0.052 0.000 0.620 304 A CB -1.373 17.695 19.000 0.113 0.000 0.822 304 A HN 0.689 nan 8.150 nan 0.000 0.443 305 W N 0.484 121.783 121.300 -0.002 0.000 2.363 305 W HA -0.082 4.577 4.660 -0.000 0.000 0.296 305 W C 1.501 178.041 176.519 0.035 0.000 1.212 305 W CA 1.606 58.990 57.345 0.065 0.000 1.260 305 W CB -0.163 29.397 29.460 0.167 0.000 1.131 305 W HN 0.240 nan 8.180 nan 0.000 0.530 306 L N 0.843 122.137 121.223 0.118 0.000 2.465 306 L HA -0.041 4.299 4.340 -0.000 0.000 0.224 306 L C 0.448 177.204 176.870 -0.190 0.000 1.145 306 L CA 0.614 55.398 54.840 -0.094 0.000 0.834 306 L CB -0.756 41.226 42.059 -0.127 0.000 0.944 306 L HN 0.003 nan 8.230 nan 0.000 0.451 307 N N 0.000 118.608 118.700 -0.154 0.000 1.763 307 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 307 N CA 0.000 52.996 53.050 -0.090 0.000 0.885 307 N CB 0.000 38.483 38.487 -0.007 0.000 1.341 307 N HN 0.000 nan 8.380 nan 0.000 0.667