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_D 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 0.102 0.000 1.140 1 M CA 0.000 55.354 55.300 0.090 0.000 0.988 1 M CB 0.000 32.661 32.600 0.102 0.000 1.302 2 I N 4.865 125.496 120.570 0.101 0.000 2.569 2 I HA 0.546 4.716 4.170 -0.000 0.000 0.296 2 I C -0.891 175.285 176.117 0.098 0.000 1.028 2 I CA -0.811 60.568 61.300 0.131 0.000 1.082 2 I CB 2.317 40.433 38.000 0.193 0.000 1.264 2 I HN 0.614 nan 8.210 nan 0.000 0.429 3 I N 6.128 126.756 120.570 0.098 0.000 2.378 3 I HA 0.370 4.540 4.170 -0.000 0.000 0.291 3 I C -0.787 175.376 176.117 0.078 0.000 0.992 3 I CA -0.788 60.513 61.300 0.002 0.000 1.154 3 I CB 1.785 39.731 38.000 -0.089 0.000 1.315 3 I HN 0.130 nan 8.210 nan 0.000 0.448 4 V N 4.719 124.635 119.914 0.004 0.000 2.325 4 V HA 0.245 4.365 4.120 -0.000 0.000 0.280 4 V C 0.378 176.441 176.094 -0.051 0.000 1.016 4 V CA -0.661 61.668 62.300 0.048 0.000 0.818 4 V CB 1.378 33.207 31.823 0.011 0.000 1.019 4 V HN 0.862 nan 8.190 nan 0.000 0.434 5 T N 0.928 115.480 114.554 -0.004 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 -0.007 0.000 1.018 5 T CA 0.529 62.611 62.100 -0.031 0.000 1.075 5 T CB 1.411 70.373 68.868 0.157 0.000 0.986 5 T HN 1.837 nan 8.240 nan 0.000 0.523 6 G N 1.253 110.029 108.800 -0.040 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 1.108 175.988 174.900 -0.033 0.000 0.997 6 G CA 0.346 45.427 45.100 -0.032 0.000 0.708 6 G HN 1.488 nan 8.290 nan 0.000 0.520 7 G N -0.051 108.727 108.800 -0.037 0.000 2.501 7 G HA2 0.201 4.160 3.960 -0.000 0.000 0.220 7 G HA3 0.201 4.160 3.960 -0.000 0.000 0.220 7 G C 1.567 176.454 174.900 -0.022 0.000 1.114 7 G CA 1.985 47.063 45.100 -0.036 0.000 0.757 7 G HN 1.647 nan 8.290 nan 0.000 0.559 8 A N -0.196 122.621 122.820 -0.005 0.000 2.348 8 A HA 0.611 4.931 4.320 -0.000 0.000 0.224 8 A C 1.507 179.000 177.584 -0.151 0.000 1.227 8 A CA 0.758 52.768 52.037 -0.045 0.000 0.885 8 A CB 0.051 19.053 19.000 0.004 0.000 0.933 8 A HN 0.498 nan 8.150 nan 0.000 0.506 9 G N -1.765 106.977 108.800 -0.097 0.000 2.525 9 G HA2 0.359 4.319 3.960 -0.000 0.000 0.287 9 G HA3 0.359 4.319 3.960 -0.000 0.000 0.287 9 G C 0.646 175.608 174.900 0.104 0.000 1.350 9 G CA -0.123 44.949 45.100 -0.047 0.000 1.039 9 G HN 0.101 nan 8.290 nan 0.000 0.513 10 F N -0.056 119.945 119.950 0.085 0.000 1.997 10 F HA -0.054 4.473 4.527 -0.000 0.000 0.296 10 F C 2.504 178.202 175.800 -0.170 0.000 1.160 10 F CA 1.449 59.428 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 0.251 120.518 120.570 -0.504 0.000 2.252 11 I HA -0.190 3.980 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 1.308 62.187 61.300 -0.702 0.000 1.385 11 I CB -1.359 36.257 38.000 -0.640 0.000 1.064 11 I HN 0.354 nan 8.210 nan 0.000 0.414 12 G N 0.929 109.593 108.800 -0.227 0.000 2.476 12 G HA2 -0.330 3.630 3.960 -0.000 0.000 0.218 12 G HA3 -0.330 3.630 3.960 -0.000 0.000 0.218 12 G C 1.806 176.600 174.900 -0.176 0.000 1.164 12 G CA 1.314 46.318 45.100 -0.159 0.000 0.768 12 G HN 0.513 nan 8.290 nan 0.000 0.560 13 S N 0.745 116.355 115.700 -0.150 0.000 2.399 13 S HA -0.117 4.353 4.470 -0.000 0.000 0.231 13 S C 2.043 176.533 174.600 -0.184 0.000 1.022 13 S CA 1.360 59.482 58.200 -0.129 0.000 0.983 13 S CB -0.432 62.719 63.200 -0.082 0.000 0.803 13 S HN 0.414 nan 8.310 nan 0.000 0.480 14 N N 1.551 120.089 118.700 -0.271 0.000 2.244 14 N HA 0.098 4.838 4.740 -0.000 0.000 0.183 14 N C 1.752 177.073 175.510 -0.314 0.000 1.016 14 N CA 1.360 54.212 53.050 -0.330 0.000 0.866 14 N CB -0.292 37.904 38.487 -0.485 0.000 0.980 14 N HN 0.486 nan 8.380 nan 0.000 0.430 15 I N 0.746 121.113 120.570 -0.337 0.000 2.252 15 I HA -0.203 3.967 4.170 -0.000 0.000 0.245 15 I C 2.177 178.108 176.117 -0.310 0.000 1.102 15 I CA 0.694 61.761 61.300 -0.388 0.000 1.385 15 I CB -0.270 37.424 38.000 -0.510 0.000 1.064 15 I HN -0.117 nan 8.210 nan 0.000 0.414 16 V N 1.181 120.959 119.914 -0.226 0.000 2.287 16 V HA -0.352 3.768 4.120 -0.000 0.000 0.248 16 V C 2.573 178.594 176.094 -0.122 0.000 1.053 16 V CA 2.066 64.279 62.300 -0.145 0.000 1.027 16 V CB -0.779 30.988 31.823 -0.094 0.000 0.646 16 V HN 0.434 nan 8.190 nan 0.000 0.447 17 K N 0.142 120.464 120.400 -0.131 0.000 2.032 17 K HA -0.206 4.114 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 1.677 57.903 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 1.444 124.178 122.820 -0.144 0.000 1.908 18 A HA -0.150 4.170 4.320 -0.000 0.000 0.218 18 A C 2.170 179.696 177.584 -0.097 0.000 1.181 18 A CA 1.368 53.328 52.037 -0.128 0.000 0.627 18 A CB -0.591 18.307 19.000 -0.170 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 4.111 4.340 -0.000 0.000 0.208 19 L C 2.413 179.262 176.870 -0.035 0.000 1.073 19 L CA 1.678 56.477 54.840 -0.069 0.000 0.745 19 L CB -0.727 41.289 42.059 -0.073 0.000 0.894 19 L HN 0.508 nan 8.230 nan 0.000 0.432 20 N N -0.143 118.533 118.700 -0.039 0.000 2.061 20 N HA -0.228 4.512 4.740 -0.000 0.000 0.193 20 N C 1.289 176.790 175.510 -0.014 0.000 1.030 20 N CA 1.495 54.534 53.050 -0.019 0.000 0.856 20 N CB -0.115 38.361 38.487 -0.018 0.000 1.023 20 N HN 0.322 nan 8.380 nan 0.000 0.424 21 D N 0.694 121.080 120.400 -0.024 0.000 2.218 21 D HA -0.086 4.553 4.640 -0.000 0.000 0.204 21 D C 1.059 177.354 176.300 -0.009 0.000 0.976 21 D CA 1.090 55.080 54.000 -0.016 0.000 0.853 21 D CB -0.023 40.763 40.800 -0.024 0.000 0.939 21 D HN 0.256 nan 8.370 nan 0.000 0.481 22 K N -0.486 119.908 120.400 -0.010 0.000 2.458 22 K HA 0.194 4.514 4.320 -0.000 0.000 0.194 22 K C 0.925 177.529 176.600 0.006 0.000 1.024 22 K CA 0.349 56.636 56.287 0.000 0.000 1.108 22 K CB 0.742 33.244 32.500 0.004 0.000 0.846 22 K HN 0.113 nan 8.250 nan 0.000 0.518 23 G N 1.846 110.649 108.800 0.004 0.000 2.143 23 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.249 23 G HA3 -0.253 3.707 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 -0.229 44.877 45.100 0.009 0.000 0.665 23 G HN 0.268 nan 8.290 nan 0.000 0.528 24 I N 1.633 122.211 120.570 0.013 0.000 2.315 24 I HA 0.444 4.614 4.170 -0.000 0.000 0.291 24 I C 1.413 177.541 176.117 0.017 0.000 1.006 24 I CA 0.343 61.656 61.300 0.021 0.000 1.265 24 I CB 1.642 39.660 38.000 0.030 0.000 1.387 24 I HN 0.233 nan 8.210 nan 0.000 0.475 25 T N -0.899 113.669 114.554 0.024 0.000 3.016 25 T HA 0.082 4.432 4.350 -0.000 0.000 0.271 25 T C 0.551 175.270 174.700 0.031 0.000 0.968 25 T CA -0.251 61.862 62.100 0.023 0.000 0.891 25 T CB 0.024 68.906 68.868 0.023 0.000 1.149 25 T HN 0.369 nan 8.240 nan 0.000 0.524 26 D N 1.942 122.365 120.400 0.038 0.000 2.671 26 D HA 0.302 4.942 4.640 -0.000 0.000 0.228 26 D C -0.555 175.774 176.300 0.050 0.000 1.102 26 D CA -0.255 53.772 54.000 0.046 0.000 1.044 26 D CB -0.709 40.121 40.800 0.051 0.000 1.113 26 D HN 0.553 nan 8.370 nan 0.000 0.480 27 I N 2.027 122.621 120.570 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 0.017 0.000 1.005 27 I CA -1.254 60.065 61.300 0.032 0.000 1.113 27 I CB 2.230 40.242 38.000 0.020 0.000 1.289 27 I HN -0.001 nan 8.210 nan 0.000 0.436 28 L N 7.900 129.115 121.223 -0.014 0.000 2.272 28 L HA 0.540 4.880 4.340 -0.000 0.000 0.289 28 L C -0.787 176.001 176.870 -0.137 0.000 1.032 28 L CA -0.252 54.544 54.840 -0.072 0.000 0.810 28 L CB 1.380 43.367 42.059 -0.119 0.000 1.205 28 L HN 0.319 nan 8.230 nan 0.000 0.422 29 V N 6.185 126.031 119.914 -0.113 0.000 2.407 29 V HA 0.447 4.567 4.120 -0.000 0.000 0.278 29 V C -0.202 175.671 176.094 -0.369 0.000 1.037 29 V CA -0.504 61.717 62.300 -0.133 0.000 0.900 29 V CB 1.654 33.511 31.823 0.056 0.000 0.983 29 V HN 0.565 nan 8.190 nan 0.000 0.459 30 V N 5.135 124.800 119.914 -0.416 0.000 2.417 30 V HA 0.628 4.748 4.120 -0.000 0.000 0.291 30 V C -0.208 175.710 176.094 -0.294 0.000 1.024 30 V CA -0.200 61.776 62.300 -0.539 0.000 0.861 30 V CB 1.576 32.942 31.823 -0.761 0.000 0.985 30 V HN 0.986 nan 8.190 nan 0.000 0.436 31 D N 3.087 123.333 120.400 -0.257 0.000 2.970 31 D HA 0.269 4.908 4.640 -0.000 0.000 0.344 31 D C -1.713 174.637 176.300 0.083 0.000 1.365 31 D CA -0.512 53.482 54.000 -0.009 0.000 0.910 31 D CB 2.290 43.175 40.800 0.142 0.000 1.445 31 D HN 0.519 nan 8.370 nan 0.000 0.532 32 N N 1.216 119.992 118.700 0.127 0.000 2.576 32 N HA 0.233 4.973 4.740 -0.000 0.000 0.269 32 N C -0.877 174.711 175.510 0.130 0.000 1.058 32 N CA -0.298 52.834 53.050 0.138 0.000 0.860 32 N CB 0.897 39.441 38.487 0.095 0.000 1.249 32 N HN 0.246 nan 8.380 nan 0.000 0.525 33 L N 3.017 124.336 121.223 0.159 0.000 2.685 33 L HA 0.339 4.678 4.340 -0.000 0.000 0.233 33 L C 1.834 178.732 176.870 0.046 0.000 1.173 33 L CA 0.190 55.072 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 0.582 nan 8.230 nan 0.000 0.478 34 K N 0.502 120.938 120.400 0.060 0.000 2.059 34 K HA -0.238 4.082 4.320 -0.000 0.000 0.212 34 K C 0.652 177.276 176.600 0.039 0.000 1.050 34 K CA 1.713 58.028 56.287 0.046 0.000 0.927 34 K CB -0.323 32.204 32.500 0.046 0.000 0.714 34 K HN 0.314 nan 8.250 nan 0.000 0.447 35 D N -0.366 120.060 120.400 0.043 0.000 2.383 35 D HA 0.108 4.748 4.640 -0.000 0.000 0.245 35 D C 1.008 177.339 176.300 0.051 0.000 1.263 35 D CA 0.296 54.326 54.000 0.049 0.000 0.936 35 D CB 0.620 41.456 40.800 0.059 0.000 1.053 35 D HN 0.340 nan 8.370 nan 0.000 0.507 36 G N 2.601 111.436 108.800 0.058 0.000 2.479 36 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.220 36 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.220 36 G C 1.465 176.480 174.900 0.193 0.000 1.115 36 G CA 1.270 46.418 45.100 0.080 0.000 0.757 36 G HN 0.593 nan 8.290 nan 0.000 0.560 37 T N -0.840 113.813 114.554 0.165 0.000 2.977 37 T HA -0.009 4.341 4.350 -0.000 0.000 0.271 37 T C 2.018 176.765 174.700 0.077 0.000 1.105 37 T CA 1.216 63.433 62.100 0.194 0.000 1.116 37 T CB -0.219 68.726 68.868 0.128 0.000 0.878 37 T HN 0.341 nan 8.240 nan 0.000 0.509 38 K N 0.729 121.144 120.400 0.026 0.000 2.360 38 K HA 0.010 4.330 4.320 -0.000 0.000 0.201 38 K C 1.790 178.317 176.600 -0.123 0.000 1.046 38 K CA 1.243 57.450 56.287 -0.134 0.000 0.945 38 K CB -0.507 31.864 32.500 -0.216 0.000 0.750 38 K HN 0.713 nan 8.250 nan 0.000 0.464 39 F N 1.167 121.068 119.950 -0.082 0.000 2.202 39 F HA -0.237 4.289 4.527 -0.000 0.000 0.301 39 F C 1.857 177.636 175.800 -0.036 0.000 1.082 39 F CA 0.961 58.913 58.000 -0.080 0.000 1.313 39 F CB -1.239 37.713 39.000 -0.080 0.000 1.024 39 F HN -0.183 nan 8.300 nan 0.000 0.495 40 V N 0.179 119.272 119.914 -1.368 0.000 2.370 40 V HA -0.376 3.744 4.120 -0.000 0.000 0.252 40 V C 2.055 177.937 176.094 -0.354 0.000 1.068 40 V CA 2.404 64.125 62.300 -0.965 0.000 1.061 40 V CB -1.415 30.063 31.823 -0.574 0.000 0.656 40 V HN 0.477 nan 8.190 nan 0.000 0.455 41 N N 0.574 119.137 118.700 -0.228 0.000 2.443 41 N HA 0.014 4.754 4.740 -0.000 0.000 0.184 41 N C 1.578 177.050 175.510 -0.062 0.000 1.037 41 N CA 1.674 54.670 53.050 -0.090 0.000 0.896 41 N CB -0.257 38.180 38.487 -0.083 0.000 0.959 41 N HN 0.555 nan 8.380 nan 0.000 0.442 42 L N -0.819 120.365 121.223 -0.065 0.000 2.609 42 L HA 0.171 4.511 4.340 -0.000 0.000 0.230 42 L C 2.025 178.909 176.870 0.023 0.000 1.087 42 L CA 0.002 54.838 54.840 -0.008 0.000 0.874 42 L CB 0.082 42.151 42.059 0.016 0.000 1.114 42 L HN -0.128 nan 8.230 nan 0.000 0.488 43 V N 1.742 121.667 119.914 0.020 0.000 2.380 43 V HA -0.281 3.839 4.120 -0.000 0.000 0.251 43 V C 1.849 177.983 176.094 0.067 0.000 1.063 43 V CA 2.621 64.977 62.300 0.093 0.000 1.055 43 V CB -0.270 31.630 31.823 0.127 0.000 0.657 43 V HN 0.718 nan 8.190 nan 0.000 0.455 44 D N -1.543 118.884 120.400 0.044 0.000 2.340 44 D HA 0.102 4.742 4.640 -0.000 0.000 0.217 44 D C 0.621 176.944 176.300 0.039 0.000 1.081 44 D CA 0.001 54.030 54.000 0.049 0.000 0.842 44 D CB -0.175 40.661 40.800 0.061 0.000 0.934 44 D HN 0.466 nan 8.370 nan 0.000 0.511 45 L N -0.300 120.942 121.223 0.030 0.000 2.347 45 L HA 0.424 4.764 4.340 -0.000 0.000 0.268 45 L C 0.101 176.985 176.870 0.024 0.000 1.019 45 L CA -1.027 53.824 54.840 0.019 0.000 0.806 45 L CB 0.913 42.974 42.059 0.003 0.000 1.339 45 L HN -0.206 nan 8.230 nan 0.000 0.463 46 N N 1.871 120.581 118.700 0.017 0.000 2.491 46 N HA 0.520 5.260 4.740 -0.000 0.000 0.274 46 N C -1.120 174.404 175.510 0.023 0.000 1.023 46 N CA -0.247 52.817 53.050 0.023 0.000 0.902 46 N CB 2.099 40.599 38.487 0.021 0.000 1.267 46 N HN 0.489 nan 8.380 nan 0.000 0.503 47 I N -2.227 118.363 120.570 0.033 0.000 3.108 47 I HA 0.759 4.929 4.170 -0.000 0.000 0.312 47 I C 0.686 176.830 176.117 0.045 0.000 1.095 47 I CA -0.993 60.329 61.300 0.037 0.000 1.000 47 I CB 2.044 40.072 38.000 0.046 0.000 1.229 47 I HN 0.229 nan 8.210 nan 0.000 0.454 48 A N 1.110 123.959 122.820 0.047 0.000 1.956 48 A HA 0.237 4.557 4.320 -0.000 0.000 0.212 48 A C 0.355 177.977 177.584 0.064 0.000 1.188 48 A CA 1.221 53.290 52.037 0.053 0.000 0.675 48 A CB -0.277 18.755 19.000 0.053 0.000 0.845 48 A HN 0.890 nan 8.150 nan 0.000 0.455 49 D N -4.342 116.099 120.400 0.069 0.000 2.653 49 D HA 0.442 5.082 4.640 -0.000 0.000 0.258 49 D C -1.879 174.490 176.300 0.115 0.000 1.252 49 D CA -0.371 53.683 54.000 0.090 0.000 0.777 49 D CB 0.869 41.715 40.800 0.076 0.000 1.339 49 D HN 0.043 nan 8.370 nan 0.000 0.422 50 Y N 1.648 121.953 120.300 0.008 0.000 2.442 50 Y HA 0.692 5.242 4.550 -0.000 0.000 0.344 50 Y C -1.492 174.411 175.900 0.006 0.000 0.976 50 Y CA -0.791 57.304 58.100 -0.008 0.000 1.040 50 Y CB 1.557 40.018 38.460 0.002 0.000 1.228 50 Y HN 0.486 nan 8.280 nan 0.000 0.451 51 M N 5.027 124.110 119.600 -0.861 0.000 2.446 51 M HA 0.300 4.780 4.480 -0.000 0.000 0.294 51 M C -1.802 174.087 176.300 -0.685 0.000 1.158 51 M CA -0.727 54.276 55.300 -0.494 0.000 0.899 51 M CB 1.752 34.226 32.600 -0.210 0.000 1.687 51 M HN 0.865 nan 8.290 nan 0.000 0.455 52 D N 2.395 122.669 120.400 -0.210 0.000 2.372 52 D HA 0.102 4.741 4.640 -0.000 0.000 0.243 52 D C 1.042 177.358 176.300 0.027 0.000 1.121 52 D CA 0.170 54.146 54.000 -0.040 0.000 0.898 52 D CB 1.175 42.042 40.800 0.111 0.000 1.202 52 D HN 0.632 nan 8.370 nan 0.000 0.428 53 K N 2.129 122.566 120.400 0.062 0.000 2.113 53 K HA -0.276 4.044 4.320 -0.000 0.000 0.208 53 K C 1.481 178.274 176.600 0.322 0.000 1.047 53 K CA 1.337 57.737 56.287 0.189 0.000 0.928 53 K CB -0.033 32.516 32.500 0.081 0.000 0.716 53 K HN 0.351 nan 8.250 nan 0.000 0.446 54 E N 1.596 121.926 120.200 0.217 0.000 2.072 54 E HA -0.150 4.200 4.350 -0.000 0.000 0.190 54 E C 1.512 178.198 176.600 0.144 0.000 0.982 54 E CA 1.605 58.119 56.400 0.191 0.000 0.803 54 E CB -0.167 29.620 29.700 0.145 0.000 0.755 54 E HN 0.344 nan 8.360 nan 0.000 0.453 55 D N -0.394 120.091 120.400 0.141 0.000 2.117 55 D HA -0.148 4.492 4.640 -0.000 0.000 0.198 55 D C 1.732 178.122 176.300 0.150 0.000 0.982 55 D CA 0.786 54.860 54.000 0.122 0.000 0.828 55 D CB -0.430 40.442 40.800 0.121 0.000 0.967 55 D HN 0.216 nan 8.370 nan 0.000 0.464 56 F N 1.708 121.673 119.950 0.025 0.000 2.069 56 F HA -0.207 4.320 4.527 -0.000 0.000 0.298 56 F C 2.209 177.982 175.800 -0.045 0.000 1.113 56 F CA 0.902 58.900 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 0.502 121.675 121.223 -0.082 0.000 2.012 57 L HA -0.221 4.119 4.340 -0.000 0.000 0.210 57 L C 2.322 179.024 176.870 -0.280 0.000 1.073 57 L CA 1.898 56.521 54.840 -0.361 0.000 0.748 57 L CB -0.905 40.972 42.059 -0.302 0.000 0.891 57 L HN 0.262 nan 8.230 nan 0.000 0.431 58 I N -0.899 119.595 120.570 -0.127 0.000 2.151 58 I HA -0.385 3.785 4.170 -0.000 0.000 0.243 58 I C 2.557 178.602 176.117 -0.120 0.000 1.080 58 I CA 1.669 62.913 61.300 -0.094 0.000 1.339 58 I CB -0.336 37.647 38.000 -0.029 0.000 1.039 58 I HN 0.440 nan 8.210 nan 0.000 0.409 59 Q N -0.006 119.725 119.800 -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 56.867 55.803 -0.115 0.000 0.840 59 Q CB 0.036 28.778 28.738 0.008 0.000 0.898 59 Q HN 0.429 nan 8.270 nan 0.000 0.430 60 I N 0.804 121.145 120.570 -0.383 0.000 2.118 60 I HA -0.306 3.864 4.170 -0.000 0.000 0.241 60 I C 2.226 178.213 176.117 -0.217 0.000 1.070 60 I CA 1.758 62.734 61.300 -0.540 0.000 1.327 60 I CB -0.809 36.694 38.000 -0.830 0.000 1.034 60 I HN 0.375 nan 8.210 nan 0.000 0.405 61 M N -0.301 119.170 119.600 -0.215 0.000 2.394 61 M HA -0.075 4.405 4.480 -0.000 0.000 0.264 61 M C 2.056 178.308 176.300 -0.081 0.000 1.073 61 M CA 1.264 56.484 55.300 -0.134 0.000 1.111 61 M CB -0.338 32.171 32.600 -0.152 0.000 1.401 61 M HN 0.204 nan 8.290 nan 0.000 0.448 62 A N -0.002 122.769 122.820 -0.083 0.000 2.208 62 A HA 0.341 4.661 4.320 -0.000 0.000 0.209 62 A C 1.597 179.157 177.584 -0.040 0.000 1.161 62 A CA 0.807 52.807 52.037 -0.062 0.000 0.782 62 A CB -0.661 18.297 19.000 -0.069 0.000 0.816 62 A HN 0.606 nan 8.150 nan 0.000 0.477 63 G N 0.280 109.082 108.800 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 0.213 45.356 45.100 0.072 0.000 0.833 63 G HN 0.531 nan 8.290 nan 0.000 0.498 64 E N 0.469 120.620 120.200 -0.082 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 0.049 56.296 56.400 -0.256 0.000 0.908 64 E CB 0.772 30.199 29.700 -0.456 0.000 0.963 64 E HN 0.448 nan 8.360 nan 0.000 0.431 65 E N 1.078 121.097 120.200 -0.301 0.000 2.277 65 E HA 0.197 4.547 4.350 -0.000 0.000 0.274 65 E C 0.055 176.397 176.600 -0.431 0.000 1.022 65 E CA -0.384 55.897 56.400 -0.199 0.000 0.853 65 E CB 0.441 30.100 29.700 -0.069 0.000 1.086 65 E HN 0.383 nan 8.360 nan 0.000 0.397 66 F N 0.352 120.388 119.950 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 0.550 39.646 39.000 0.159 0.000 1.024 66 F HN 0.708 nan 8.300 nan 0.000 0.548 67 G N 0.364 109.273 108.800 0.183 0.000 2.451 67 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.208 67 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.208 67 G C -1.282 173.701 174.900 0.138 0.000 1.248 67 G CA -0.649 44.532 45.100 0.135 0.000 0.989 67 G HN 0.074 nan 8.290 nan 0.000 0.559 68 D N 0.929 121.398 120.400 0.114 0.000 2.468 68 D HA 0.474 5.114 4.640 -0.000 0.000 0.218 68 D C 0.524 176.894 176.300 0.116 0.000 1.155 68 D CA -0.078 53.980 54.000 0.098 0.000 0.924 68 D CB 0.564 41.406 40.800 0.069 0.000 1.029 68 D HN 0.450 nan 8.370 nan 0.000 0.515 69 V N 4.100 124.101 119.914 0.145 0.000 2.461 69 V HA 0.109 4.228 4.120 -0.000 0.000 0.275 69 V C 1.577 177.740 176.094 0.115 0.000 1.047 69 V CA -0.232 62.161 62.300 0.156 0.000 0.955 69 V CB 1.517 33.475 31.823 0.226 0.000 0.988 69 V HN 0.520 nan 8.190 nan 0.000 0.471 70 E N 3.582 123.841 120.200 0.100 0.000 2.216 70 E HA 0.395 4.745 4.350 -0.000 0.000 0.192 70 E C 0.524 177.158 176.600 0.058 0.000 0.973 70 E CA 0.852 57.297 56.400 0.076 0.000 0.851 70 E CB 0.513 30.259 29.700 0.076 0.000 0.804 70 E HN 0.883 nan 8.360 nan 0.000 0.477 71 A N 0.123 122.978 122.820 0.059 0.000 2.599 71 A HA 0.505 4.824 4.320 -0.000 0.000 0.294 71 A C -1.559 176.026 177.584 0.002 0.000 1.055 71 A CA -0.746 51.276 52.037 -0.025 0.000 0.683 71 A CB 0.899 19.796 19.000 -0.171 0.000 1.278 71 A HN 0.150 nan 8.150 nan 0.000 0.412 72 I N 1.253 121.811 120.570 -0.021 0.000 2.389 72 I HA 0.384 4.554 4.170 -0.000 0.000 0.288 72 I C -1.294 174.742 176.117 -0.134 0.000 0.999 72 I CA -0.266 61.065 61.300 0.051 0.000 1.129 72 I CB 1.410 39.558 38.000 0.247 0.000 1.288 72 I HN 0.546 nan 8.210 nan 0.000 0.444 73 F N 4.600 124.590 119.950 0.067 0.000 2.375 73 F HA 0.193 4.720 4.527 -0.000 0.000 0.362 73 F C 0.627 176.470 175.800 0.071 0.000 1.129 73 F CA -0.476 57.549 58.000 0.042 0.000 1.154 73 F CB 0.197 39.218 39.000 0.036 0.000 1.205 73 F HN 0.448 nan 8.300 nan 0.000 0.513 74 H N 3.859 122.946 119.070 0.028 0.000 2.788 74 H HA 0.255 4.811 4.556 -0.000 0.000 0.254 74 H C 0.464 175.842 175.328 0.083 0.000 1.541 74 H CA -0.484 55.587 56.048 0.039 0.000 1.295 74 H CB 0.232 29.987 29.762 -0.012 0.000 1.592 74 H HN 0.515 nan 8.280 nan 0.000 0.545 75 E N 2.347 122.540 120.200 -0.012 0.000 2.452 75 E HA 0.125 4.475 4.350 -0.000 0.000 0.197 75 E C 1.029 177.548 176.600 -0.136 0.000 1.022 75 E CA 0.262 56.635 56.400 -0.045 0.000 0.890 75 E CB 0.344 30.056 29.700 0.019 0.000 0.918 75 E HN 0.678 nan 8.360 nan 0.000 0.496 76 G N 1.383 110.078 108.800 -0.175 0.000 2.343 76 G HA2 0.392 4.352 3.960 -0.000 0.000 0.254 76 G HA3 0.392 4.352 3.960 -0.000 0.000 0.254 76 G C -0.240 174.514 174.900 -0.244 0.000 1.277 76 G CA 0.587 45.596 45.100 -0.151 0.000 0.909 76 G HN 0.212 nan 8.290 nan 0.000 0.502 77 A N 1.189 123.933 122.820 -0.127 0.000 2.583 77 A HA 0.462 4.782 4.320 -0.000 0.000 0.292 77 A C -0.386 177.208 177.584 0.016 0.000 1.045 77 A CA -0.381 51.608 52.037 -0.080 0.000 0.672 77 A CB 0.502 19.492 19.000 -0.017 0.000 1.283 77 A HN 1.720 nan 8.150 nan 0.000 0.419 78 C N 2.456 121.782 119.300 0.044 0.000 2.540 78 C HA 0.531 4.991 4.460 -0.000 0.000 0.377 78 C C 1.536 176.622 174.990 0.160 0.000 1.274 78 C CA 0.442 59.542 59.018 0.136 0.000 1.718 78 C CB -1.145 26.723 27.740 0.214 0.000 2.391 78 C HN 1.420 nan 8.230 nan 0.000 0.565 79 S N 3.399 119.127 115.700 0.047 0.000 2.557 79 S HA 0.113 4.583 4.470 -0.000 0.000 0.223 79 S C 0.553 174.906 174.600 -0.411 0.000 0.969 79 S CA 0.014 58.135 58.200 -0.132 0.000 0.927 79 S CB -0.110 63.063 63.200 -0.044 0.000 0.806 79 S HN 0.867 nan 8.310 nan 0.000 0.489 80 S N 2.488 118.044 115.700 -0.240 0.000 2.499 80 S HA 0.289 4.758 4.470 -0.000 0.000 0.275 80 S C 1.329 175.712 174.600 -0.362 0.000 1.257 80 S CA -0.004 58.052 58.200 -0.241 0.000 1.050 80 S CB 0.735 63.884 63.200 -0.085 0.000 0.937 80 S HN 0.533 nan 8.310 nan 0.000 0.490 81 T N 0.935 115.253 114.554 -0.392 0.000 3.118 81 T HA -0.036 4.314 4.350 -0.000 0.000 0.260 81 T C 1.335 175.902 174.700 -0.222 0.000 1.139 81 T CA 1.034 62.953 62.100 -0.301 0.000 1.085 81 T CB -0.583 68.181 68.868 -0.172 0.000 0.934 81 T HN 0.707 nan 8.240 nan 0.000 0.518 82 T N -1.705 112.753 114.554 -0.161 0.000 3.092 82 T HA 0.286 4.636 4.350 -0.000 0.000 0.258 82 T C 0.221 174.844 174.700 -0.128 0.000 1.031 82 T CA -0.488 61.564 62.100 -0.079 0.000 0.925 82 T CB 0.006 68.927 68.868 0.088 0.000 1.036 82 T HN 0.289 nan 8.240 nan 0.000 0.544 83 E N 0.768 120.843 120.200 -0.207 0.000 2.257 83 E HA 0.247 4.597 4.350 -0.000 0.000 0.278 83 E C -0.733 175.720 176.600 -0.245 0.000 1.049 83 E CA -0.626 55.720 56.400 -0.091 0.000 0.876 83 E CB 0.172 29.884 29.700 0.020 0.000 1.035 83 E HN 0.564 nan 8.360 nan 0.000 0.419 84 W N 2.413 123.783 121.300 0.118 0.000 3.005 84 W HA 0.169 4.829 4.660 -0.000 0.000 0.374 84 W C 0.091 176.677 176.519 0.112 0.000 1.076 84 W CA -0.559 56.852 57.345 0.109 0.000 1.794 84 W CB 0.803 30.310 29.460 0.079 0.000 1.113 84 W HN 0.448 nan 8.180 nan 0.000 0.584 85 D N 0.406 120.971 120.400 0.275 0.000 2.383 85 D HA 0.063 4.702 4.640 -0.000 0.000 0.245 85 D C 1.494 177.937 176.300 0.238 0.000 1.263 85 D CA 0.493 54.637 54.000 0.241 0.000 0.936 85 D CB 1.079 42.006 40.800 0.210 0.000 1.053 85 D HN 0.208 nan 8.370 nan 0.000 0.507 86 G N 4.035 112.964 108.800 0.214 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 1.417 176.406 174.900 0.148 0.000 1.140 86 G CA 0.531 45.736 45.100 0.174 0.000 0.775 86 G HN 0.500 nan 8.290 nan 0.000 0.545 87 K N -0.559 119.934 120.400 0.155 0.000 2.009 87 K HA -0.198 4.121 4.320 -0.000 0.000 0.210 87 K C 2.178 178.873 176.600 0.158 0.000 1.049 87 K CA 1.489 57.861 56.287 0.141 0.000 0.929 87 K CB -0.422 32.160 32.500 0.136 0.000 0.714 87 K HN 0.326 nan 8.250 nan 0.000 0.440 88 Y N 0.953 121.305 120.300 0.085 0.000 2.145 88 Y HA -0.263 4.287 4.550 -0.000 0.000 0.286 88 Y C 2.321 178.273 175.900 0.087 0.000 1.145 88 Y CA 2.159 60.307 58.100 0.082 0.000 1.148 88 Y CB -0.392 38.112 38.460 0.074 0.000 0.981 88 Y HN 0.114 nan 8.280 nan 0.000 0.507 89 M N -0.282 119.317 119.600 -0.002 0.000 2.080 89 M HA -0.249 4.231 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 1.982 57.230 55.300 -0.087 0.000 1.109 89 M CB -0.387 32.247 32.600 0.057 0.000 1.342 89 M HN 0.288 nan 8.290 nan 0.000 0.405 90 M N -0.396 119.209 119.600 0.010 0.000 2.229 90 M HA -0.156 4.324 4.480 -0.000 0.000 0.264 90 M C 1.743 178.085 176.300 0.069 0.000 1.063 90 M CA 1.421 56.758 55.300 0.062 0.000 1.114 90 M CB -1.589 31.059 32.600 0.080 0.000 1.387 90 M HN 0.274 nan 8.290 nan 0.000 0.420 91 D N 0.195 120.599 120.400 0.006 0.000 2.084 91 D HA -0.133 4.507 4.640 -0.000 0.000 0.196 91 D C 1.740 178.026 176.300 -0.023 0.000 0.985 91 D CA 1.288 55.293 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 0.404 nan 8.370 nan 0.000 0.456 92 N N -0.185 118.391 118.700 -0.207 0.000 2.300 92 N HA -0.088 4.652 4.740 -0.000 0.000 0.179 92 N C 1.319 176.719 175.510 -0.183 0.000 1.016 92 N CA 0.910 53.801 53.050 -0.265 0.000 0.876 92 N CB 0.296 38.320 38.487 -0.772 0.000 0.979 92 N HN -0.025 nan 8.380 nan 0.000 0.432 93 N N -0.935 117.671 118.700 -0.156 0.000 2.324 93 N HA -0.036 4.704 4.740 -0.000 0.000 0.192 93 N C 1.175 176.628 175.510 -0.095 0.000 1.046 93 N CA 0.753 53.738 53.050 -0.109 0.000 0.898 93 N CB -0.884 37.544 38.487 -0.099 0.000 1.079 93 N HN 0.213 nan 8.380 nan 0.000 0.456 94 Y N 1.673 121.868 120.300 -0.176 0.000 2.114 94 Y HA -0.138 4.412 4.550 -0.000 0.000 0.284 94 Y C 2.604 178.384 175.900 -0.199 0.000 1.119 94 Y CA 1.829 59.813 58.100 -0.194 0.000 1.108 94 Y CB -0.535 37.853 38.460 -0.119 0.000 0.995 94 Y HN -0.004 nan 8.280 nan 0.000 0.491 95 Q N -0.410 119.313 119.800 -0.128 0.000 2.061 95 Q HA -0.265 4.075 4.340 -0.000 0.000 0.204 95 Q C 2.213 178.079 176.000 -0.223 0.000 0.984 95 Q CA 2.319 57.992 55.803 -0.217 0.000 0.846 95 Q CB -1.103 27.610 28.738 -0.041 0.000 0.902 95 Q HN 0.718 nan 8.270 nan 0.000 0.421 96 Y N -0.110 120.053 120.300 -0.229 0.000 2.097 96 Y HA -0.283 4.267 4.550 -0.000 0.000 0.282 96 Y C 2.427 178.149 175.900 -0.296 0.000 1.152 96 Y CA 2.099 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 0.071 115.671 115.700 -0.166 0.000 2.370 97 S HA -0.216 4.254 4.470 -0.000 0.000 0.226 97 S C 1.877 176.155 174.600 -0.538 0.000 1.033 97 S CA 1.530 59.418 58.200 -0.520 0.000 1.011 97 S CB -0.276 62.109 63.200 -1.359 0.000 0.852 97 S HN 0.403 nan 8.310 nan 0.000 0.457 98 K N 0.561 120.665 120.400 -0.492 0.000 2.063 98 K HA -0.140 4.180 4.320 -0.000 0.000 0.208 98 K C 2.237 178.752 176.600 -0.141 0.000 1.048 98 K CA 1.312 57.434 56.287 -0.277 0.000 0.928 98 K CB -0.169 32.004 32.500 -0.544 0.000 0.713 98 K HN 0.184 nan 8.250 nan 0.000 0.442 99 E N 0.878 120.938 120.200 -0.233 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 -0.213 0.000 0.987 99 E CA 0.797 57.071 56.400 -0.210 0.000 0.799 99 E CB -0.104 29.392 29.700 -0.339 0.000 0.752 99 E HN 0.022 nan 8.360 nan 0.000 0.449 100 L N 0.094 121.126 121.223 -0.317 0.000 2.012 100 L HA -0.150 4.190 4.340 -0.000 0.000 0.210 100 L C 2.305 178.915 176.870 -0.433 0.000 1.073 100 L CA 1.416 56.077 54.840 -0.299 0.000 0.748 100 L CB -1.006 40.905 42.059 -0.247 0.000 0.891 100 L HN 0.284 nan 8.230 nan 0.000 0.431 101 L N -1.101 119.692 121.223 -0.717 0.000 2.013 101 L HA -0.279 4.061 4.340 -0.000 0.000 0.212 101 L C 2.615 179.183 176.870 -0.503 0.000 1.073 101 L CA 1.942 56.214 54.840 -0.947 0.000 0.753 101 L CB -0.950 40.746 42.059 -0.605 0.000 0.890 101 L HN 0.392 nan 8.230 nan 0.000 0.432 102 H N -1.966 116.976 119.070 -0.212 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 2.130 58.107 56.048 -0.118 0.000 1.327 102 H CB -0.513 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 1.006 121.255 120.300 -0.084 0.000 2.128 103 Y HA -0.291 4.259 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 1.627 59.678 58.100 -0.082 0.000 1.149 103 Y CB -0.626 37.767 38.460 -0.111 0.000 0.976 103 Y HN 0.128 nan 8.280 nan 0.000 0.505 104 C N -0.604 118.720 119.300 0.040 0.000 2.453 104 C HA -0.151 4.309 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 59.753 59.018 0.002 0.000 1.718 104 C CB -1.501 26.254 27.740 0.026 0.000 2.031 104 C HN 0.602 nan 8.230 nan 0.000 0.480 105 L N 1.069 122.221 121.223 -0.119 0.000 2.043 105 L HA -0.159 4.181 4.340 -0.000 0.000 0.212 105 L C 2.476 179.295 176.870 -0.086 0.000 1.075 105 L CA 1.850 56.629 54.840 -0.101 0.000 0.752 105 L CB -1.020 40.959 42.059 -0.132 0.000 0.891 105 L HN 0.429 nan 8.230 nan 0.000 0.432 106 E N -0.952 119.183 120.200 -0.107 0.000 2.204 106 E HA -0.172 4.178 4.350 -0.000 0.000 0.194 106 E C 1.726 178.240 176.600 -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 0.034 120.425 120.500 -0.182 0.000 2.432 107 R HA 0.121 4.461 4.340 -0.000 0.000 0.260 107 R C -0.352 175.903 176.300 -0.075 0.000 0.935 107 R CA 0.107 56.114 56.100 -0.155 0.000 1.080 107 R CB 0.474 30.630 30.300 -0.240 0.000 1.155 107 R HN 0.107 nan 8.270 nan 0.000 0.531 108 E N 0.753 120.918 120.200 -0.058 0.000 2.360 108 E HA -0.231 4.118 4.350 -0.000 0.000 0.238 108 E C -0.751 175.852 176.600 0.006 0.000 1.186 108 E CA 0.485 56.872 56.400 -0.022 0.000 0.719 108 E CB -1.309 28.380 29.700 -0.019 0.000 1.236 108 E HN 0.431 nan 8.360 nan 0.000 0.386 109 I N 1.059 121.642 120.570 0.021 0.000 2.325 109 I HA 0.190 4.360 4.170 -0.000 0.000 0.291 109 I C -1.978 174.197 176.117 0.097 0.000 1.019 109 I CA -2.215 59.126 61.300 0.068 0.000 1.302 109 I CB 0.651 38.721 38.000 0.117 0.000 1.401 109 I HN -0.222 nan 8.210 nan 0.000 0.485 110 P HA -0.091 nan 4.420 nan 0.000 0.261 110 P C -0.924 176.449 177.300 0.122 0.000 1.173 110 P CA 0.392 63.536 63.100 0.074 0.000 0.760 110 P CB 0.123 31.829 31.700 0.010 0.000 0.783 111 F N 5.587 125.529 119.950 -0.013 0.000 2.460 111 F HA 0.499 5.025 4.527 -0.000 0.000 0.341 111 F C -1.455 174.373 175.800 0.047 0.000 1.130 111 F CA -0.900 57.119 58.000 0.032 0.000 0.962 111 F CB 0.762 39.816 39.000 0.091 0.000 1.171 111 F HN 0.000 nan 8.300 nan 0.000 0.436 112 L N 8.519 129.476 121.223 -0.443 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 -0.348 0.000 0.996 112 L CA -0.753 53.865 54.840 -0.370 0.000 0.831 112 L CB 1.175 43.097 42.059 -0.227 0.000 1.232 112 L HN 0.614 nan 8.230 nan 0.000 0.413 113 Y N 1.645 121.680 120.300 -0.440 0.000 2.633 113 Y HA 0.951 5.501 4.550 -0.000 0.000 0.339 113 Y C -0.441 175.368 175.900 -0.151 0.000 1.045 113 Y CA -1.751 56.165 58.100 -0.307 0.000 1.098 113 Y CB 1.532 39.802 38.460 -0.317 0.000 1.296 113 Y HN 0.531 nan 8.280 nan 0.000 0.494 114 A N 2.053 124.909 122.820 0.060 0.000 2.252 114 A HA 0.578 4.898 4.320 -0.000 0.000 0.309 114 A C 0.084 177.689 177.584 0.034 0.000 1.285 114 A CA -0.140 51.850 52.037 -0.079 0.000 0.900 114 A CB 0.377 19.456 19.000 0.131 0.000 1.157 114 A HN 0.872 nan 8.150 nan 0.000 0.536 115 S N 1.768 117.352 115.700 -0.193 0.000 2.521 115 S HA 0.802 5.272 4.470 -0.000 0.000 0.278 115 S C 0.280 174.832 174.600 -0.081 0.000 1.140 115 S CA 0.235 58.407 58.200 -0.046 0.000 1.028 115 S CB 0.972 64.121 63.200 -0.086 0.000 1.203 115 S HN 1.578 nan 8.310 nan 0.000 0.491 116 S N -1.379 114.273 115.700 -0.080 0.000 2.542 116 S HA 0.579 5.049 4.470 -0.000 0.000 0.276 116 S C 0.103 174.619 174.600 -0.140 0.000 1.148 116 S CA 0.013 58.196 58.200 -0.029 0.000 0.886 116 S CB 0.918 64.198 63.200 0.132 0.000 1.109 116 S HN 1.104 nan 8.310 nan 0.000 0.458 117 A N 3.029 125.705 122.820 -0.240 0.000 2.216 117 A HA 0.320 4.639 4.320 -0.000 0.000 0.214 117 A C 2.080 179.623 177.584 -0.068 0.000 1.160 117 A CA 1.529 53.349 52.037 -0.362 0.000 0.725 117 A CB -0.953 17.319 19.000 -1.213 0.000 0.784 117 A HN 1.404 nan 8.150 nan 0.000 0.472 118 A N 0.136 122.952 122.820 -0.005 0.000 2.070 118 A HA -0.103 4.217 4.320 -0.000 0.000 0.220 118 A C 2.320 179.921 177.584 0.027 0.000 1.159 118 A CA 2.150 54.239 52.037 0.087 0.000 0.656 118 A CB -1.289 17.854 19.000 0.238 0.000 0.800 118 A HN 0.776 nan 8.150 nan 0.000 0.453 119 T N -3.501 110.997 114.554 -0.093 0.000 2.929 119 T HA -0.205 4.145 4.350 -0.000 0.000 0.271 119 T C 1.626 176.210 174.700 -0.192 0.000 1.085 119 T CA 1.548 63.552 62.100 -0.160 0.000 1.125 119 T CB -0.672 68.070 68.868 -0.210 0.000 0.874 119 T HN 0.581 nan 8.240 nan 0.000 0.494 120 Y N 2.016 122.337 120.300 0.036 0.000 2.337 120 Y HA 0.296 4.846 4.550 -0.000 0.000 0.293 120 Y C 2.069 177.975 175.900 0.010 0.000 1.123 120 Y CA 0.125 58.245 58.100 0.033 0.000 1.201 120 Y CB -0.592 37.942 38.460 0.123 0.000 1.011 120 Y HN 0.401 nan 8.280 nan 0.000 0.545 121 G N 0.914 109.823 108.800 0.182 0.000 2.370 121 G HA2 -0.015 3.945 3.960 -0.000 0.000 0.293 121 G HA3 -0.015 3.945 3.960 -0.000 0.000 0.293 121 G C 0.512 175.489 174.900 0.127 0.000 0.992 121 G CA 0.484 45.658 45.100 0.125 0.000 1.247 121 G HN 1.076 nan 8.290 nan 0.000 0.505 122 G N -0.474 108.432 108.800 0.176 0.000 2.815 122 G HA2 0.265 4.225 3.960 -0.000 0.000 0.234 122 G HA3 0.265 4.225 3.960 -0.000 0.000 0.234 122 G C 0.020 174.989 174.900 0.114 0.000 0.971 122 G CA 0.831 46.028 45.100 0.161 0.000 1.124 122 G HN 2.428 nan 8.290 nan 0.000 0.435 123 R N -0.853 119.729 120.500 0.136 0.000 2.728 123 R HA 0.786 5.126 4.340 -0.000 0.000 0.274 123 R C 0.549 176.937 176.300 0.146 0.000 1.030 123 R CA -0.300 55.808 56.100 0.014 0.000 0.876 123 R CB 0.473 30.656 30.300 -0.195 0.000 1.259 123 R HN 0.710 nan 8.270 nan 0.000 0.468 124 T N -2.600 111.984 114.554 0.048 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 0.050 0.000 1.019 124 T CA 0.454 62.557 62.100 0.006 0.000 0.921 124 T CB -0.217 68.555 68.868 -0.160 0.000 1.053 124 T HN 0.791 nan 8.240 nan 0.000 0.533 125 S N -0.251 115.515 115.700 0.110 0.000 2.683 125 S HA 0.469 4.939 4.470 -0.000 0.000 0.269 125 S C -1.805 172.748 174.600 -0.078 0.000 1.165 125 S CA -0.583 57.732 58.200 0.191 0.000 0.840 125 S CB 0.451 63.691 63.200 0.066 0.000 1.169 125 S HN 0.040 nan 8.310 nan 0.000 0.490 126 D N -0.014 120.377 120.400 -0.015 0.000 2.737 126 D HA -0.127 4.513 4.640 -0.000 0.000 0.238 126 D C -1.080 174.928 176.300 -0.486 0.000 1.157 126 D CA 0.855 54.698 54.000 -0.263 0.000 0.694 126 D CB -1.717 38.907 40.800 -0.292 0.000 1.021 126 D HN 0.467 nan 8.370 nan 0.000 0.420 127 F N 0.568 120.294 119.950 -0.374 0.000 2.652 127 F HA 0.322 4.849 4.527 -0.000 0.000 0.352 127 F C 1.229 176.742 175.800 -0.478 0.000 1.259 127 F CA -0.237 57.320 58.000 -0.738 0.000 1.249 127 F CB -0.026 38.573 39.000 -0.667 0.000 1.628 127 F HN -0.002 nan 8.300 nan 0.000 0.654 128 I N 1.032 121.461 120.570 -0.236 0.000 2.493 128 I HA 0.245 4.415 4.170 -0.000 0.000 0.298 128 I C 0.055 176.365 176.117 0.320 0.000 0.998 128 I CA -1.025 60.243 61.300 -0.053 0.000 1.137 128 I CB 1.653 39.406 38.000 -0.412 0.000 1.310 128 I HN 0.161 nan 8.210 nan 0.000 0.445 129 E N 3.951 124.317 120.200 0.277 0.000 1.999 129 E HA 0.203 4.553 4.350 -0.000 0.000 0.296 129 E C -0.514 176.192 176.600 0.176 0.000 1.187 129 E CA -0.049 56.485 56.400 0.224 0.000 1.229 129 E CB 0.059 29.805 29.700 0.077 0.000 1.131 129 E HN 0.414 nan 8.360 nan 0.000 0.478 130 S N 0.534 116.410 115.700 0.293 0.000 2.537 130 S HA 0.242 4.712 4.470 -0.000 0.000 0.271 130 S C 0.509 175.252 174.600 0.238 0.000 1.148 130 S CA -0.889 57.462 58.200 0.251 0.000 0.868 130 S CB 1.200 64.587 63.200 0.312 0.000 1.115 130 S HN 0.329 nan 8.310 nan 0.000 0.461 131 R N 1.698 122.275 120.500 0.128 0.000 2.117 131 R HA -0.126 4.214 4.340 -0.000 0.000 0.243 131 R C 1.053 177.374 176.300 0.034 0.000 1.143 131 R CA 2.483 58.667 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 -0.887 119.233 120.200 -0.132 0.000 2.209 132 E HA -0.195 4.155 4.350 -0.000 0.000 0.196 132 E C 1.303 177.676 176.600 -0.378 0.000 0.993 132 E CA 1.546 57.734 56.400 -0.353 0.000 0.819 132 E CB -0.273 29.034 29.700 -0.655 0.000 0.745 132 E HN 0.554 nan 8.360 nan 0.000 0.477 133 Y N 0.309 120.651 120.300 0.069 0.000 2.457 133 Y HA 0.239 4.789 4.550 -0.000 0.000 0.263 133 Y C 0.042 176.004 175.900 0.104 0.000 1.164 133 Y CA -0.218 57.934 58.100 0.086 0.000 1.274 133 Y CB 0.361 38.916 38.460 0.157 0.000 1.097 133 Y HN -0.116 nan 8.280 nan 0.000 0.523 134 E N 1.512 121.777 120.200 0.108 0.000 2.166 134 E HA 0.397 4.747 4.350 -0.000 0.000 0.275 134 E C -0.409 176.054 176.600 -0.228 0.000 0.941 134 E CA -0.700 55.669 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 3.542 123.814 120.400 -0.213 0.000 3.009 135 K HA 0.147 4.467 4.320 -0.000 0.000 0.228 135 K C -2.806 173.730 176.600 -0.106 0.000 1.307 135 K CA -1.231 54.932 56.287 -0.206 0.000 0.882 135 K CB 0.638 33.075 32.500 -0.106 0.000 1.275 135 K HN 0.277 nan 8.250 nan 0.000 0.551 136 P HA -0.027 nan 4.420 nan 0.000 0.268 136 P C 0.273 177.611 177.300 0.062 0.000 1.208 136 P CA -0.000 63.101 63.100 0.002 0.000 0.777 136 P CB 0.801 32.519 31.700 0.031 0.000 0.875 137 L N 0.480 121.773 121.223 0.116 0.000 2.640 137 L HA 0.126 4.466 4.340 -0.000 0.000 0.230 137 L C 0.624 177.650 176.870 0.259 0.000 1.123 137 L CA 0.279 55.218 54.840 0.165 0.000 0.900 137 L CB -0.504 41.659 42.059 0.173 0.000 1.146 137 L HN 0.523 nan 8.230 nan 0.000 0.484 138 N N -3.747 115.084 118.700 0.218 0.000 2.708 138 N HA 0.081 4.821 4.740 -0.000 0.000 0.257 138 N C -0.058 175.476 175.510 0.039 0.000 1.373 138 N CA -0.733 52.419 53.050 0.171 0.000 0.843 138 N CB 1.381 39.855 38.487 -0.020 0.000 1.503 138 N HN -0.304 nan 8.380 nan 0.000 0.504 139 V N 0.202 120.014 119.914 -0.170 0.000 2.626 139 V HA -0.078 4.042 4.120 -0.000 0.000 0.252 139 V C 1.589 177.695 176.094 0.021 0.000 1.067 139 V CA 1.681 63.989 62.300 0.014 0.000 1.081 139 V CB -1.054 30.803 31.823 0.057 0.000 0.686 139 V HN 0.633 nan 8.190 nan 0.000 0.468 140 F N 1.952 121.793 119.950 -0.181 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 -0.008 0.000 1.113 140 F CA 2.211 60.153 58.000 -0.096 0.000 1.214 140 F CB -1.124 37.799 39.000 -0.128 0.000 0.978 140 F HN 0.177 nan 8.300 nan 0.000 0.474 141 G N -1.216 107.510 108.800 -0.125 0.000 2.442 141 G HA2 -0.359 3.600 3.960 -0.000 0.000 0.219 141 G HA3 -0.359 3.600 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 0.970 45.975 45.100 -0.158 0.000 0.763 141 G HN 0.529 nan 8.290 nan 0.000 0.554 142 Y N 2.731 122.981 120.300 -0.083 0.000 2.181 142 Y HA -0.219 4.331 4.550 -0.000 0.000 0.288 142 Y C 3.149 179.044 175.900 -0.009 0.000 1.146 142 Y CA 1.736 59.841 58.100 0.009 0.000 1.164 142 Y CB -0.366 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 -0.571 115.047 115.700 -0.137 0.000 2.399 143 S HA -0.147 4.323 4.470 -0.000 0.000 0.231 143 S C 1.922 176.418 174.600 -0.174 0.000 1.022 143 S CA 0.998 59.086 58.200 -0.186 0.000 0.983 143 S CB -0.269 62.860 63.200 -0.118 0.000 0.803 143 S HN 0.320 nan 8.310 nan 0.000 0.480 144 K N 0.732 120.975 120.400 -0.262 0.000 2.044 144 K HA 0.132 4.451 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 0.911 57.100 56.287 -0.162 0.000 0.945 144 K CB -0.866 31.449 32.500 -0.308 0.000 0.724 144 K HN 0.512 nan 8.250 nan 0.000 0.440 145 F N 2.241 122.050 119.950 -0.235 0.000 2.065 145 F HA -0.247 4.280 4.527 -0.000 0.000 0.298 145 F C 2.069 177.742 175.800 -0.212 0.000 1.112 145 F CA 1.227 59.096 58.000 -0.219 0.000 1.212 145 F CB -0.564 38.300 39.000 -0.227 0.000 0.975 145 F HN -0.077 nan 8.300 nan 0.000 0.476 146 L N -0.528 120.352 121.223 -0.572 0.000 2.131 146 L HA -0.165 4.174 4.340 -0.000 0.000 0.210 146 L C 2.186 178.989 176.870 -0.113 0.000 1.092 146 L CA 1.606 56.062 54.840 -0.640 0.000 0.759 146 L CB -1.212 40.328 42.059 -0.866 0.000 0.903 146 L HN 0.301 nan 8.230 nan 0.000 0.435 147 F N 0.273 120.197 119.950 -0.043 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 -0.069 0.000 1.096 147 F CA 1.622 59.640 58.000 0.030 0.000 1.275 147 F CB -0.386 38.568 39.000 -0.077 0.000 1.008 147 F HN 0.177 nan 8.300 nan 0.000 0.480 148 D N 0.287 120.578 120.400 -0.180 0.000 2.123 148 D HA -0.172 4.468 4.640 -0.000 0.000 0.196 148 D C 2.190 178.298 176.300 -0.320 0.000 0.992 148 D CA 1.266 55.133 54.000 -0.222 0.000 0.833 148 D CB -0.343 40.380 40.800 -0.129 0.000 0.954 148 D HN 0.330 nan 8.370 nan 0.000 0.455 149 E N -0.186 119.760 120.200 -0.424 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 -0.244 0.000 0.988 149 E CA 0.518 56.688 56.400 -0.384 0.000 0.804 149 E CB -0.388 28.980 29.700 -0.554 0.000 0.745 149 E HN 0.459 nan 8.360 nan 0.000 0.458 150 Y N 1.136 121.238 120.300 -0.330 0.000 2.163 150 Y HA -0.213 4.337 4.550 -0.000 0.000 0.288 150 Y C 2.348 178.006 175.900 -0.404 0.000 1.136 150 Y CA 1.190 59.110 58.100 -0.299 0.000 1.147 150 Y CB -0.259 38.046 38.460 -0.259 0.000 0.987 150 Y HN -0.200 nan 8.280 nan 0.000 0.509 151 V N 0.925 120.549 119.914 -0.484 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 -0.312 0.000 1.055 151 V CA 2.313 64.346 62.300 -0.446 0.000 1.038 151 V CB -0.589 30.986 31.823 -0.412 0.000 0.651 151 V HN 0.378 nan 8.190 nan 0.000 0.450 152 R N -0.461 119.875 120.500 -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 57.687 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 -0.118 119.514 119.800 -0.281 0.000 2.167 153 Q HA -0.078 4.262 4.340 -0.000 0.000 0.202 153 Q C 1.994 177.826 176.000 -0.280 0.000 0.970 153 Q CA 0.905 56.540 55.803 -0.279 0.000 0.855 153 Q CB 0.142 28.667 28.738 -0.355 0.000 0.911 153 Q HN 0.275 nan 8.270 nan 0.000 0.438 154 I N 0.212 120.576 120.570 -0.345 0.000 2.480 154 I HA -0.160 4.010 4.170 -0.000 0.000 0.251 154 I C 2.137 178.147 176.117 -0.178 0.000 1.124 154 I CA 0.855 61.983 61.300 -0.286 0.000 1.444 154 I CB -0.811 36.977 38.000 -0.352 0.000 1.098 154 I HN 0.276 nan 8.210 nan 0.000 0.428 155 L N 1.166 122.293 121.223 -0.159 0.000 2.010 155 L HA -0.231 4.109 4.340 -0.000 0.000 0.219 155 L C -0.097 176.730 176.870 -0.071 0.000 1.077 155 L CA 2.167 56.948 54.840 -0.098 0.000 0.773 155 L CB -2.024 39.982 42.059 -0.090 0.000 0.892 155 L HN 0.186 nan 8.230 nan 0.000 0.436 156 P HA -0.177 nan 4.420 nan 0.000 0.219 156 P C 1.167 178.438 177.300 -0.047 0.000 1.146 156 P CA 1.219 64.288 63.100 -0.052 0.000 0.808 156 P CB 0.124 31.791 31.700 -0.056 0.000 0.779 157 E N -0.973 119.190 120.200 -0.063 0.000 2.415 157 E HA 0.235 4.585 4.350 -0.000 0.000 0.197 157 E C 0.542 177.113 176.600 -0.049 0.000 1.007 157 E CA -0.184 56.183 56.400 -0.054 0.000 0.890 157 E CB -0.536 29.126 29.700 -0.063 0.000 0.891 157 E HN 0.042 nan 8.360 nan 0.000 0.496 158 A N 0.985 123.773 122.820 -0.054 0.000 2.540 158 A HA 0.045 4.365 4.320 -0.000 0.000 0.239 158 A C 0.549 178.118 177.584 -0.024 0.000 1.061 158 A CA 0.064 52.074 52.037 -0.045 0.000 0.758 158 A CB 0.099 19.074 19.000 -0.042 0.000 0.991 158 A HN 0.185 nan 8.150 nan 0.000 0.502 159 N N 0.255 118.941 118.700 -0.023 0.000 2.235 159 N HA 0.105 4.845 4.740 -0.000 0.000 0.209 159 N C -0.430 175.078 175.510 -0.003 0.000 1.122 159 N CA 0.784 53.826 53.050 -0.013 0.000 0.845 159 N CB 0.292 38.768 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 0.238 4.708 4.470 -0.000 0.000 0.271 160 S C -0.696 173.930 174.600 0.044 0.000 1.161 160 S CA -0.918 57.295 58.200 0.021 0.000 0.820 160 S CB 2.269 65.479 63.200 0.018 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 -1.232 174.842 176.000 0.122 0.000 1.033 161 Q CA 0.338 56.192 55.803 0.086 0.000 0.903 161 Q CB 0.152 28.939 28.738 0.082 0.000 1.195 161 Q HN 0.649 nan 8.270 nan 0.000 0.386 162 I N 4.533 125.178 120.570 0.125 0.000 2.468 162 I HA 0.361 4.531 4.170 -0.000 0.000 0.285 162 I C -1.159 175.006 176.117 0.080 0.000 1.039 162 I CA -0.873 60.538 61.300 0.185 0.000 1.074 162 I CB 2.021 40.128 38.000 0.179 0.000 1.228 162 I HN 0.342 nan 8.210 nan 0.000 0.436 163 V N 4.276 124.162 119.914 -0.046 0.000 2.638 163 V HA 0.738 4.858 4.120 -0.000 0.000 0.306 163 V C 0.140 175.709 176.094 -0.875 0.000 1.052 163 V CA -0.570 61.493 62.300 -0.396 0.000 0.885 163 V CB 2.073 33.545 31.823 -0.584 0.000 0.999 163 V HN 0.856 nan 8.190 nan 0.000 0.424 164 G N 2.671 110.812 108.800 -1.097 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 -1.205 173.007 174.900 -1.147 0.000 1.259 164 G CA -0.398 43.691 45.100 -1.684 0.000 0.933 164 G HN 0.448 nan 8.290 nan 0.000 0.478 165 F N 1.348 120.856 119.950 -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 -0.781 56.845 58.000 -0.623 0.000 1.120 165 F CB 1.864 40.470 39.000 -0.657 0.000 1.142 165 F HN 0.262 nan 8.300 nan 0.000 0.483 166 R N 4.962 125.367 120.500 -0.157 0.000 2.891 166 R HA 0.202 4.541 4.340 -0.000 0.000 0.248 166 R C -0.915 175.421 176.300 0.061 0.000 1.439 166 R CA -0.307 55.731 56.100 -0.103 0.000 1.288 166 R CB -0.176 30.138 30.300 0.024 0.000 1.212 166 R HN 0.605 nan 8.270 nan 0.000 0.605 167 Y N 2.388 122.757 120.300 0.114 0.000 2.511 167 Y HA -0.068 4.482 4.550 -0.000 0.000 0.332 167 Y C 0.830 176.776 175.900 0.076 0.000 1.177 167 Y CA -0.400 57.779 58.100 0.131 0.000 1.422 167 Y CB 0.506 38.999 38.460 0.054 0.000 1.271 167 Y HN 0.370 nan 8.280 nan 0.000 0.550 168 F N 0.539 120.569 119.950 0.134 0.000 2.558 168 F HA 0.137 4.664 4.527 -0.000 0.000 0.172 168 F C 0.550 176.353 175.800 0.006 0.000 0.933 168 F CA -0.635 57.374 58.000 0.016 0.000 0.974 168 F CB -0.033 38.894 39.000 -0.123 0.000 2.263 168 F HN 0.334 nan 8.300 nan 0.000 0.690 169 N N 0.297 119.075 118.700 0.130 0.000 2.602 169 N HA 0.284 5.024 4.740 -0.000 0.000 0.238 169 N C -1.314 174.338 175.510 0.237 0.000 1.084 169 N CA -0.072 53.028 53.050 0.084 0.000 0.952 169 N CB 0.728 39.113 38.487 -0.170 0.000 1.244 169 N HN 0.016 nan 8.380 nan 0.000 0.512 170 V N 3.129 123.162 119.914 0.199 0.000 2.649 170 V HA 0.333 4.452 4.120 -0.000 0.000 0.292 170 V C -0.204 176.098 176.094 0.346 0.000 1.055 170 V CA -0.252 62.139 62.300 0.151 0.000 1.023 170 V CB -0.242 31.534 31.823 -0.078 0.000 0.992 170 V HN 0.548 nan 8.190 nan 0.000 0.480 171 Y N 1.457 121.827 120.300 0.117 0.000 2.571 171 Y HA 0.949 5.498 4.550 -0.000 0.000 0.341 171 Y C -0.096 175.644 175.900 -0.267 0.000 1.076 171 Y CA -0.246 57.858 58.100 0.006 0.000 1.029 171 Y CB 1.833 40.333 38.460 0.068 0.000 1.308 171 Y HN 1.092 nan 8.280 nan 0.000 0.461 172 G N 0.775 109.112 108.800 -0.772 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 -3.488 170.698 174.900 -1.190 0.000 1.312 172 G CA -1.228 42.950 45.100 -1.538 0.000 0.942 172 G HN 0.528 nan 8.290 nan 0.000 0.495 173 P HA 0.377 nan 4.420 nan 0.000 0.264 173 P C 0.221 177.312 177.300 -0.349 0.000 1.183 173 P CA 0.661 63.251 63.100 -0.850 0.000 0.763 173 P CB 0.207 30.898 31.700 -1.682 0.000 0.807 174 R N 0.932 121.344 120.500 -0.147 0.000 3.415 174 R HA -0.125 4.215 4.340 -0.000 0.000 0.308 174 R C 0.234 176.566 176.300 0.053 0.000 1.126 174 R CA 0.714 56.851 56.100 0.061 0.000 0.797 174 R CB -2.341 27.993 30.300 0.058 0.000 1.462 174 R HN 0.673 nan 8.270 nan 0.000 0.454 175 E N -1.533 118.432 120.200 -0.390 0.000 2.630 175 E HA 0.168 4.518 4.350 -0.000 0.000 0.218 175 E C 1.466 177.468 176.600 -0.997 0.000 0.977 175 E CA 0.223 56.090 56.400 -0.889 0.000 1.038 175 E CB 0.700 29.435 29.700 -1.609 0.000 1.051 175 E HN 0.260 nan 8.360 nan 0.000 0.487 176 G N 2.228 110.629 108.800 -0.666 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 1.490 176.170 174.900 -0.367 0.000 1.109 176 G CA 1.361 46.079 45.100 -0.637 0.000 0.749 176 G HN 0.583 nan 8.290 nan 0.000 0.568 177 H N -0.173 118.751 119.070 -0.243 0.000 2.548 177 H HA 0.224 4.780 4.556 -0.000 0.000 0.268 177 H C 1.628 176.879 175.328 -0.128 0.000 0.975 177 H CA 0.720 56.693 56.048 -0.124 0.000 1.195 177 H CB -0.096 29.619 29.762 -0.078 0.000 1.397 177 H HN 0.280 nan 8.280 nan 0.000 0.572 178 K N 1.224 121.159 120.400 -0.774 0.000 2.525 178 K HA 0.055 4.375 4.320 -0.000 0.000 0.192 178 K C 1.273 177.750 176.600 -0.206 0.000 1.029 178 K CA 0.344 56.333 56.287 -0.496 0.000 1.029 178 K CB 0.199 32.341 32.500 -0.597 0.000 0.814 178 K HN 0.483 nan 8.250 nan 0.000 0.503 179 G N 1.737 110.459 108.800 -0.131 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 0.923 175.927 174.900 0.173 0.000 1.271 179 G CA 1.137 46.264 45.100 0.045 0.000 1.003 179 G HN 0.410 nan 8.290 nan 0.000 0.549 180 S N -0.348 115.443 115.700 0.152 0.000 2.607 180 S HA 0.188 4.658 4.470 -0.000 0.000 0.224 180 S C 1.935 176.639 174.600 0.175 0.000 0.969 180 S CA 1.722 60.033 58.200 0.184 0.000 0.927 180 S CB 0.048 63.290 63.200 0.069 0.000 0.772 180 S HN 0.433 nan 8.310 nan 0.000 0.533 181 M N 1.523 121.164 119.600 0.067 0.000 2.495 181 M HA 0.427 4.907 4.480 -0.000 0.000 0.237 181 M C 0.907 177.170 176.300 -0.063 0.000 1.131 181 M CA -0.260 55.042 55.300 0.003 0.000 1.032 181 M CB -0.940 31.620 32.600 -0.067 0.000 1.513 181 M HN 0.453 nan 8.290 nan 0.000 0.488 182 A N 1.224 123.975 122.820 -0.115 0.000 2.332 182 A HA 0.392 4.712 4.320 -0.000 0.000 0.258 182 A C 0.827 178.281 177.584 -0.218 0.000 1.087 182 A CA -0.291 51.522 52.037 -0.373 0.000 0.802 182 A CB 0.196 18.799 19.000 -0.663 0.000 1.042 182 A HN 0.505 nan 8.150 nan 0.000 0.489 183 S N 0.677 116.275 115.700 -0.170 0.000 2.566 183 S HA 0.110 4.579 4.470 -0.000 0.000 0.280 183 S C 1.082 175.749 174.600 0.111 0.000 1.343 183 S CA -0.029 58.211 58.200 0.066 0.000 1.036 183 S CB 0.489 63.789 63.200 0.167 0.000 0.866 183 S HN 0.853 nan 8.310 nan 0.000 0.526 184 V N 3.085 123.130 119.914 0.220 0.000 2.407 184 V HA -0.182 3.938 4.120 -0.000 0.000 0.248 184 V C 2.973 179.125 176.094 0.097 0.000 1.055 184 V CA 2.213 64.646 62.300 0.221 0.000 1.049 184 V CB -1.960 30.027 31.823 0.274 0.000 0.662 184 V HN 1.041 nan 8.190 nan 0.000 0.455 185 A N -0.003 122.839 122.820 0.037 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 2.434 54.474 52.037 0.006 0.000 0.637 185 A CB -0.894 18.167 19.000 0.102 0.000 0.827 185 A HN 0.527 nan 8.150 nan 0.000 0.450 186 F N 0.300 120.219 119.950 -0.052 0.000 2.091 186 F HA -0.266 4.261 4.527 -0.000 0.000 0.299 186 F C 2.292 177.992 175.800 -0.167 0.000 1.103 186 F CA 2.520 60.423 58.000 -0.162 0.000 1.228 186 F CB -0.606 38.285 39.000 -0.183 0.000 0.984 186 F HN 0.461 nan 8.300 nan 0.000 0.477 187 H N -0.330 118.761 119.070 0.034 0.000 2.353 187 H HA -0.145 4.411 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 1.843 57.851 56.048 -0.067 0.000 1.327 187 H CB -0.304 29.463 29.762 0.008 0.000 1.383 187 H HN 0.272 nan 8.280 nan 0.000 0.508 188 L N 0.133 121.332 121.223 -0.041 0.000 2.046 188 L HA -0.203 4.137 4.340 -0.000 0.000 0.208 188 L C 2.344 179.066 176.870 -0.248 0.000 1.077 188 L CA 1.464 56.225 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 0.348 nan 8.230 nan 0.000 0.432 189 N N -0.111 118.416 118.700 -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 -0.330 0.000 1.024 189 N CA 2.177 55.034 53.050 -0.321 0.000 0.852 189 N CB -0.036 38.267 38.487 -0.306 0.000 1.003 189 N HN 0.387 nan 8.380 nan 0.000 0.424 190 T N -2.587 111.725 114.554 -0.403 0.000 2.896 190 T HA -0.046 4.304 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 0.913 62.817 62.100 -0.327 0.000 1.140 190 T CB -0.447 68.164 68.868 -0.428 0.000 0.877 190 T HN 0.231 nan 8.240 nan 0.000 0.457 191 Q N 0.609 120.304 119.800 -0.174 0.000 2.096 191 Q HA 0.057 4.397 4.340 -0.000 0.000 0.204 191 Q C 2.350 178.261 176.000 -0.149 0.000 0.982 191 Q CA 1.603 57.327 55.803 -0.131 0.000 0.850 191 Q CB -0.430 28.238 28.738 -0.118 0.000 0.901 191 Q HN 0.516 nan 8.270 nan 0.000 0.422 192 L N 0.321 121.409 121.223 -0.225 0.000 2.109 192 L HA -0.135 4.204 4.340 -0.000 0.000 0.207 192 L C 1.735 178.519 176.870 -0.142 0.000 1.086 192 L CA 0.548 55.236 54.840 -0.253 0.000 0.760 192 L CB -0.266 41.461 42.059 -0.553 0.000 0.910 192 L HN 0.235 nan 8.230 nan 0.000 0.437 193 N N -0.001 118.631 118.700 -0.114 0.000 2.453 193 N HA -0.125 4.615 4.740 -0.000 0.000 0.183 193 N C 1.114 176.598 175.510 -0.043 0.000 1.041 193 N CA 0.785 53.815 53.050 -0.032 0.000 0.900 193 N CB -0.263 38.206 38.487 -0.029 0.000 0.961 193 N HN 0.290 nan 8.380 nan 0.000 0.443 194 N N 0.007 118.668 118.700 -0.064 0.000 2.270 194 N HA 0.075 4.815 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 0.365 53.386 53.050 -0.048 0.000 0.845 194 N CB 0.404 38.860 38.487 -0.051 0.000 0.980 194 N HN 0.243 nan 8.380 nan 0.000 0.486 195 G N 0.948 109.721 108.800 -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 0.109 174.982 174.900 -0.044 0.000 0.982 195 G CA 0.550 45.627 45.100 -0.039 0.000 0.670 195 G HN 0.438 nan 8.290 nan 0.000 0.533 196 E N 0.364 120.530 120.200 -0.055 0.000 2.342 196 E HA 0.513 4.862 4.350 -0.000 0.000 0.257 196 E C 0.879 177.438 176.600 -0.068 0.000 1.150 196 E CA 0.053 56.420 56.400 -0.055 0.000 0.926 196 E CB 0.621 30.288 29.700 -0.055 0.000 1.074 196 E HN 0.467 nan 8.360 nan 0.000 0.449 197 S N 1.299 116.961 115.700 -0.063 0.000 2.545 197 S HA 0.286 4.756 4.470 -0.000 0.000 0.275 197 S C -2.331 172.212 174.600 -0.094 0.000 1.299 197 S CA -1.551 56.605 58.200 -0.074 0.000 1.048 197 S CB 0.721 63.885 63.200 -0.061 0.000 0.938 197 S HN 0.207 nan 8.310 nan 0.000 0.496 198 P HA 0.293 nan 4.420 nan 0.000 0.276 198 P C -1.066 176.150 177.300 -0.139 0.000 1.243 198 P CA -0.376 62.647 63.100 -0.128 0.000 0.768 198 P CB 0.375 31.992 31.700 -0.138 0.000 0.856 199 K N 3.077 123.401 120.400 -0.127 0.000 2.244 199 K HA 0.609 4.929 4.320 -0.000 0.000 0.260 199 K C -0.307 176.201 176.600 -0.154 0.000 0.951 199 K CA -0.661 55.547 56.287 -0.133 0.000 0.826 199 K CB 1.576 34.029 32.500 -0.078 0.000 1.108 199 K HN 0.417 nan 8.250 nan 0.000 0.433 200 L N 2.961 124.069 121.223 -0.192 0.000 2.370 200 L HA 0.509 4.849 4.340 -0.000 0.000 0.266 200 L C -0.537 176.416 176.870 0.138 0.000 1.002 200 L CA -1.205 53.553 54.840 -0.137 0.000 0.818 200 L CB 0.979 42.943 42.059 -0.159 0.000 1.325 200 L HN 0.421 nan 8.230 nan 0.000 0.418 201 F N 0.819 120.792 119.950 0.038 0.000 2.553 201 F HA 0.027 4.554 4.527 -0.000 0.000 0.356 201 F C 0.981 176.965 175.800 0.306 0.000 1.142 201 F CA -0.499 57.575 58.000 0.123 0.000 1.322 201 F CB -0.065 38.987 39.000 0.088 0.000 1.126 201 F HN 0.444 nan 8.300 nan 0.000 0.599 202 E N 0.508 120.980 120.200 0.452 0.000 2.417 202 E HA 0.344 4.694 4.350 -0.000 0.000 0.261 202 E C 0.857 177.524 176.600 0.112 0.000 1.000 202 E CA 1.048 57.585 56.400 0.228 0.000 0.919 202 E CB 0.080 29.861 29.700 0.135 0.000 0.955 202 E HN 0.795 nan 8.360 nan 0.000 0.455 203 G N 2.920 111.624 108.800 -0.159 0.000 2.157 203 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.239 203 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.239 203 G C 0.953 175.355 174.900 -0.829 0.000 0.982 203 G CA 0.362 45.193 45.100 -0.448 0.000 0.650 203 G HN 0.533 nan 8.290 nan 0.000 0.527 204 S N 0.873 116.401 115.700 -0.287 0.000 2.507 204 S HA -0.031 4.438 4.470 -0.000 0.000 0.235 204 S C 2.215 176.881 174.600 0.109 0.000 0.988 204 S CA 1.332 59.536 58.200 0.006 0.000 0.944 204 S CB -0.148 63.227 63.200 0.291 0.000 0.762 204 S HN 0.841 nan 8.310 nan 0.000 0.526 205 E N 2.521 122.720 120.200 -0.003 0.000 2.097 205 E HA -0.206 4.144 4.350 -0.000 0.000 0.196 205 E C 0.586 177.215 176.600 0.049 0.000 1.000 205 E CA 1.214 57.633 56.400 0.032 0.000 0.804 205 E CB -0.530 29.140 29.700 -0.049 0.000 0.740 205 E HN 0.470 nan 8.360 nan 0.000 0.454 206 N N 0.046 118.703 118.700 -0.072 0.000 2.270 206 N HA 0.101 4.841 4.740 -0.000 0.000 0.198 206 N C -0.691 174.997 175.510 0.296 0.000 1.117 206 N CA 0.100 53.178 53.050 0.047 0.000 0.845 206 N CB 0.162 38.635 38.487 -0.023 0.000 0.980 206 N HN 0.028 nan 8.380 nan 0.000 0.486 207 F N 1.508 121.691 119.950 0.388 0.000 2.415 207 F HA 0.447 4.974 4.527 -0.000 0.000 0.348 207 F C 0.714 176.839 175.800 0.541 0.000 1.119 207 F CA -1.066 57.248 58.000 0.524 0.000 1.069 207 F CB 1.061 40.443 39.000 0.638 0.000 1.124 207 F HN -0.391 nan 8.300 nan 0.000 0.472 208 K N 4.124 124.859 120.400 0.558 0.000 2.422 208 K HA 0.692 5.011 4.320 -0.000 0.000 0.251 208 K C -0.497 175.981 176.600 -0.203 0.000 0.933 208 K CA -1.143 55.251 56.287 0.178 0.000 0.798 208 K CB 3.240 35.824 32.500 0.141 0.000 1.238 208 K HN 0.442 nan 8.250 nan 0.000 0.428 209 R N 0.852 121.036 120.500 -0.527 0.000 2.837 209 R HA 0.219 4.559 4.340 -0.000 0.000 0.271 209 R C -1.043 174.747 176.300 -0.850 0.000 0.993 209 R CA -0.943 54.638 56.100 -0.865 0.000 0.931 209 R CB 1.278 30.776 30.300 -1.338 0.000 1.206 209 R HN 0.622 nan 8.270 nan 0.000 0.474 210 D N 1.992 121.994 120.400 -0.662 0.000 2.435 210 D HA 0.148 4.788 4.640 -0.000 0.000 0.230 210 D C -0.670 175.408 176.300 -0.370 0.000 1.215 210 D CA -0.134 53.576 54.000 -0.484 0.000 0.947 210 D CB -0.318 40.135 40.800 -0.579 0.000 1.048 210 D HN 0.186 nan 8.370 nan 0.000 0.512 211 F N 2.353 122.237 119.950 -0.109 0.000 2.445 211 F HA 0.202 4.729 4.527 -0.000 0.000 0.359 211 F C 0.753 176.674 175.800 0.201 0.000 1.101 211 F CA -0.504 57.522 58.000 0.043 0.000 1.177 211 F CB 1.256 40.198 39.000 -0.097 0.000 1.110 211 F HN -0.035 nan 8.300 nan 0.000 0.522 212 V N 6.010 126.166 119.914 0.404 0.000 2.604 212 V HA 0.384 4.503 4.120 -0.000 0.000 0.305 212 V C -1.281 174.783 176.094 -0.051 0.000 1.043 212 V CA -0.930 61.478 62.300 0.181 0.000 0.888 212 V CB 1.463 33.278 31.823 -0.013 0.000 0.995 212 V HN 0.577 nan 8.190 nan 0.000 0.429 213 Y N 4.711 124.829 120.300 -0.303 0.000 2.359 213 Y HA 0.253 4.803 4.550 -0.000 0.000 0.330 213 Y C 1.000 176.618 175.900 -0.470 0.000 1.143 213 Y CA 0.958 58.643 58.100 -0.692 0.000 1.318 213 Y CB 1.882 40.079 38.460 -0.439 0.000 1.234 213 Y HN 0.513 nan 8.280 nan 0.000 0.522 214 V N 6.200 125.384 119.914 -1.217 0.000 2.469 214 V HA -0.217 3.903 4.120 -0.000 0.000 0.251 214 V C 1.898 177.553 176.094 -0.732 0.000 1.064 214 V CA 2.590 64.316 62.300 -0.956 0.000 1.066 214 V CB -1.044 30.153 31.823 -1.043 0.000 0.667 214 V HN 1.101 nan 8.190 nan 0.000 0.461 215 G N -0.764 107.588 108.800 -0.746 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 1.260 176.080 174.900 -0.133 0.000 1.154 215 G CA 1.047 45.998 45.100 -0.248 0.000 0.767 215 G HN 0.570 nan 8.290 nan 0.000 0.552 216 D N 0.120 120.490 120.400 -0.050 0.000 2.117 216 D HA -0.064 4.576 4.640 -0.000 0.000 0.198 216 D C 2.788 179.038 176.300 -0.084 0.000 0.982 216 D CA 0.567 54.563 54.000 -0.006 0.000 0.828 216 D CB -0.540 40.371 40.800 0.186 0.000 0.967 216 D HN 0.183 nan 8.370 nan 0.000 0.464 217 V N 1.589 121.393 119.914 -0.183 0.000 2.282 217 V HA -0.291 3.829 4.120 -0.000 0.000 0.249 217 V C 2.540 178.432 176.094 -0.337 0.000 1.057 217 V CA 1.996 64.117 62.300 -0.298 0.000 1.032 217 V CB -0.867 30.648 31.823 -0.513 0.000 0.645 217 V HN 0.201 nan 8.190 nan 0.000 0.447 218 A N -0.189 122.428 122.820 -0.339 0.000 1.883 218 A HA -0.272 4.048 4.320 -0.000 0.000 0.217 218 A C 1.999 179.469 177.584 -0.191 0.000 1.186 218 A CA 2.132 53.990 52.037 -0.299 0.000 0.624 218 A CB -0.712 18.107 19.000 -0.301 0.000 0.822 218 A HN 0.548 nan 8.150 nan 0.000 0.444 219 D N -0.309 120.012 120.400 -0.131 0.000 2.123 219 D HA -0.113 4.527 4.640 -0.000 0.000 0.196 219 D C 2.062 178.376 176.300 0.024 0.000 0.992 219 D CA 1.443 55.432 54.000 -0.020 0.000 0.833 219 D CB -0.514 40.296 40.800 0.017 0.000 0.954 219 D HN 0.204 nan 8.370 nan 0.000 0.455 220 V N 1.504 121.321 119.914 -0.162 0.000 2.295 220 V HA -0.236 3.884 4.120 -0.000 0.000 0.246 220 V C 2.232 178.292 176.094 -0.058 0.000 1.049 220 V CA 1.443 63.546 62.300 -0.328 0.000 1.024 220 V CB -0.455 31.027 31.823 -0.568 0.000 0.648 220 V HN 0.244 nan 8.190 nan 0.000 0.447 221 N N 0.180 118.746 118.700 -0.223 0.000 2.036 221 N HA -0.156 4.584 4.740 -0.000 0.000 0.195 221 N C 1.848 177.570 175.510 0.354 0.000 1.037 221 N CA 1.681 54.744 53.050 0.021 0.000 0.855 221 N CB -0.259 38.192 38.487 -0.060 0.000 1.033 221 N HN 0.377 nan 8.380 nan 0.000 0.423 222 L N -0.861 120.475 121.223 0.189 0.000 2.083 222 L HA -0.165 4.175 4.340 -0.000 0.000 0.209 222 L C 2.337 179.373 176.870 0.277 0.000 1.083 222 L CA 0.992 55.967 54.840 0.225 0.000 0.752 222 L CB -0.571 41.545 42.059 0.096 0.000 0.899 222 L HN 0.349 nan 8.230 nan 0.000 0.433 223 W N 0.680 122.068 121.300 0.147 0.000 2.355 223 W HA -0.235 4.424 4.660 -0.000 0.000 0.309 223 W C 2.301 178.869 176.519 0.082 0.000 1.206 223 W CA 1.433 58.847 57.345 0.114 0.000 1.284 223 W CB -0.352 29.220 29.460 0.186 0.000 1.145 223 W HN -0.068 nan 8.180 nan 0.000 0.502 224 F N -0.194 120.006 119.950 0.417 0.000 2.186 224 F HA -0.194 4.333 4.527 -0.000 0.000 0.299 224 F C 2.253 178.103 175.800 0.084 0.000 1.090 224 F CA 1.468 59.644 58.000 0.294 0.000 1.307 224 F CB -1.210 38.103 39.000 0.521 0.000 1.019 224 F HN -0.130 nan 8.300 nan 0.000 0.489 225 L N 0.605 122.019 121.223 0.319 0.000 2.012 225 L HA -0.229 4.111 4.340 -0.000 0.000 0.210 225 L C 2.042 178.922 176.870 0.018 0.000 1.073 225 L CA 1.973 56.914 54.840 0.168 0.000 0.748 225 L CB -0.890 41.333 42.059 0.274 0.000 0.891 225 L HN 0.161 nan 8.230 nan 0.000 0.431 226 E N -0.823 119.337 120.200 -0.066 0.000 2.204 226 E HA -0.147 4.203 4.350 -0.000 0.000 0.194 226 E C 1.625 178.043 176.600 -0.304 0.000 0.989 226 E CA 1.164 57.458 56.400 -0.177 0.000 0.824 226 E CB -0.129 29.445 29.700 -0.211 0.000 0.756 226 E HN 0.630 nan 8.360 nan 0.000 0.477 227 N N -0.783 117.628 118.700 -0.482 0.000 2.356 227 N HA 0.002 4.742 4.740 -0.000 0.000 0.178 227 N C 1.125 176.464 175.510 -0.286 0.000 1.075 227 N CA 0.746 53.449 53.050 -0.577 0.000 0.889 227 N CB 1.318 39.042 38.487 -1.271 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 0.262 175.202 174.900 0.066 0.000 0.975 228 G CA 0.426 45.518 45.100 -0.013 0.000 0.642 228 G HN 0.171 nan 8.290 nan 0.000 0.536 229 V N 0.996 120.966 119.914 0.094 0.000 2.740 229 V HA 0.496 4.616 4.120 -0.000 0.000 0.303 229 V C 0.983 177.296 176.094 0.366 0.000 1.054 229 V CA 0.542 62.977 62.300 0.225 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 0.318 0.000 2.638 230 S HA 0.935 5.405 4.470 -0.000 0.000 0.298 230 S C 0.350 175.152 174.600 0.337 0.000 1.111 230 S CA 0.262 58.622 58.200 0.268 0.000 1.027 230 S CB 1.702 64.984 63.200 0.138 0.000 1.064 230 S HN 1.529 nan 8.310 nan 0.000 0.525 231 G N 0.447 109.316 108.800 0.116 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 -1.895 172.682 174.900 -0.539 0.000 1.293 231 G CA -1.021 43.927 45.100 -0.253 0.000 0.964 231 G HN 0.642 nan 8.290 nan 0.000 0.531 232 I N 0.435 120.513 120.570 -0.821 0.000 2.389 232 I HA 0.593 4.763 4.170 -0.000 0.000 0.288 232 I C -0.941 174.700 176.117 -0.793 0.000 0.999 232 I CA -0.512 60.407 61.300 -0.635 0.000 1.129 232 I CB 1.302 39.100 38.000 -0.336 0.000 1.288 232 I HN 0.313 nan 8.210 nan 0.000 0.444 233 F N 3.992 123.835 119.950 -0.179 0.000 2.547 233 F HA 0.403 4.930 4.527 -0.000 0.000 0.316 233 F C 0.379 176.230 175.800 0.085 0.000 1.121 233 F CA -1.059 56.936 58.000 -0.009 0.000 0.911 233 F CB 1.131 40.136 39.000 0.007 0.000 1.179 233 F HN 0.350 nan 8.300 nan 0.000 0.443 234 N N 2.853 121.767 118.700 0.357 0.000 2.407 234 N HA 0.134 4.874 4.740 -0.000 0.000 0.250 234 N C -0.865 174.839 175.510 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 39.603 38.487 0.394 0.000 1.088 234 N HN 0.639 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 -0.041 176.857 176.870 0.046 0.000 1.000 235 L CA -0.287 54.654 54.840 0.168 0.000 0.882 235 L CB 0.562 42.774 42.059 0.255 0.000 1.207 235 L HN 0.652 nan 8.230 nan 0.000 0.443 236 G N 0.118 108.658 108.800 -0.432 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 0.470 174.751 174.900 -1.032 0.000 1.360 236 G CA 0.348 45.064 45.100 -0.640 0.000 0.783 236 G HN 0.408 nan 8.290 nan 0.000 0.484 237 T N -3.130 110.972 114.554 -0.752 0.000 2.995 237 T HA 0.319 4.669 4.350 -0.000 0.000 0.269 237 T C 2.025 176.472 174.700 -0.423 0.000 1.091 237 T CA 1.694 63.430 62.100 -0.607 0.000 1.128 237 T CB -0.155 68.599 68.868 -0.189 0.000 0.891 237 T HN 2.560 nan 8.240 nan 0.000 0.492 238 G N 1.360 109.881 108.800 -0.465 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 0.190 174.947 174.900 -0.238 0.000 0.990 238 G CA -0.050 44.855 45.100 -0.324 0.000 0.627 238 G HN 0.719 nan 8.290 nan 0.000 0.522 239 R N 0.705 121.076 120.500 -0.215 0.000 2.338 239 R HA 0.694 5.034 4.340 -0.000 0.000 0.317 239 R C 0.274 176.454 176.300 -0.200 0.000 0.968 239 R CA 0.120 56.135 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 0.471 nan 8.270 nan 0.000 0.448 240 A N 3.215 125.909 122.820 -0.209 0.000 2.328 240 A HA 0.305 4.624 4.320 -0.000 0.000 0.284 240 A C -0.409 177.115 177.584 -0.100 0.000 1.160 240 A CA -0.353 51.507 52.037 -0.296 0.000 0.818 240 A CB 0.497 19.185 19.000 -0.521 0.000 1.087 240 A HN 0.733 nan 8.150 nan 0.000 0.504 241 E N 1.154 121.328 120.200 -0.042 0.000 2.288 241 E HA 0.446 4.796 4.350 -0.000 0.000 0.268 241 E C -0.487 176.206 176.600 0.155 0.000 0.885 241 E CA -0.748 55.703 56.400 0.085 0.000 0.767 241 E CB 2.016 31.783 29.700 0.113 0.000 1.220 241 E HN 0.754 nan 8.360 nan 0.000 0.427 242 S N 0.678 116.473 115.700 0.160 0.000 2.585 242 S HA 0.146 4.616 4.470 -0.000 0.000 0.273 242 S C 0.743 175.466 174.600 0.205 0.000 1.339 242 S CA -0.449 57.895 58.200 0.240 0.000 1.028 242 S CB 0.268 63.609 63.200 0.236 0.000 0.906 242 S HN 0.486 nan 8.310 nan 0.000 0.528 243 F N 0.975 121.102 119.950 0.296 0.000 2.161 243 F HA -0.099 4.428 4.527 -0.000 0.000 0.300 243 F C 2.835 178.659 175.800 0.039 0.000 1.089 243 F CA 1.721 59.822 58.000 0.168 0.000 1.282 243 F CB -0.671 38.477 39.000 0.248 0.000 1.010 243 F HN 0.601 nan 8.300 nan 0.000 0.485 244 Q N 0.917 120.876 119.800 0.266 0.000 2.112 244 Q HA -0.212 4.128 4.340 -0.000 0.000 0.206 244 Q C 2.196 178.229 176.000 0.055 0.000 0.987 244 Q CA 2.079 57.971 55.803 0.148 0.000 0.858 244 Q CB -0.715 28.119 28.738 0.160 0.000 0.905 244 Q HN 0.357 nan 8.270 nan 0.000 0.420 245 A N -0.698 122.139 122.820 0.029 0.000 1.877 245 A HA -0.151 4.169 4.320 -0.000 0.000 0.216 245 A C 2.322 179.839 177.584 -0.112 0.000 1.186 245 A CA 1.774 53.793 52.037 -0.030 0.000 0.620 245 A CB -0.989 17.995 19.000 -0.026 0.000 0.822 245 A HN 0.266 nan 8.150 nan 0.000 0.443 246 V N 0.002 119.774 119.914 -0.236 0.000 2.255 246 V HA -0.313 3.807 4.120 -0.000 0.000 0.247 246 V C 3.090 179.080 176.094 -0.173 0.000 1.051 246 V CA 2.180 64.271 62.300 -0.348 0.000 1.018 246 V CB -1.423 30.020 31.823 -0.634 0.000 0.641 246 V HN 0.646 nan 8.190 nan 0.000 0.445 247 A N -0.096 122.665 122.820 -0.097 0.000 1.892 247 A HA -0.314 4.006 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 2.272 54.276 52.037 -0.054 0.000 0.631 247 A CB -0.791 18.193 19.000 -0.027 0.000 0.822 247 A HN 0.577 nan 8.150 nan 0.000 0.447 248 D N -0.003 120.384 120.400 -0.022 0.000 2.106 248 D HA -0.140 4.500 4.640 -0.000 0.000 0.191 248 D C 2.277 178.581 176.300 0.006 0.000 0.997 248 D CA 1.818 55.816 54.000 -0.002 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 0.345 123.157 122.820 -0.013 0.000 1.940 249 A HA -0.177 4.143 4.320 -0.000 0.000 0.219 249 A C 2.394 180.009 177.584 0.052 0.000 1.176 249 A CA 2.277 54.319 52.037 0.009 0.000 0.631 249 A CB -0.848 18.136 19.000 -0.027 0.000 0.814 249 A HN 0.251 nan 8.150 nan 0.000 0.446 250 T N 0.628 115.199 114.554 0.028 0.000 2.668 250 T HA -0.045 4.305 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 1.378 63.527 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 0.074 0.000 2.127 251 L HA -0.109 4.231 4.340 -0.000 0.000 0.211 251 L C 3.096 180.030 176.870 0.106 0.000 1.089 251 L CA 1.302 56.186 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 -0.282 122.593 122.820 0.092 0.000 1.877 252 A HA -0.287 4.033 4.320 -0.000 0.000 0.216 252 A C 2.218 179.854 177.584 0.086 0.000 1.186 252 A CA 1.630 53.710 52.037 0.072 0.000 0.620 252 A CB -0.893 18.142 19.000 0.059 0.000 0.822 252 A HN 0.453 nan 8.150 nan 0.000 0.443 253 Y N -0.012 120.299 120.300 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 -0.332 38.097 38.460 -0.052 0.000 0.980 253 Y HN 0.489 nan 8.280 nan 0.000 0.499 254 H N 0.666 119.812 119.070 0.127 0.000 2.559 254 H HA -0.036 4.520 4.556 -0.000 0.000 0.273 254 H C 0.480 175.780 175.328 -0.047 0.000 1.000 254 H CA 1.179 57.247 56.048 0.034 0.000 1.195 254 H CB 0.237 30.034 29.762 0.058 0.000 1.368 254 H HN 0.219 nan 8.280 nan 0.000 0.592 255 K N 0.156 120.580 120.400 0.039 0.000 3.130 255 K HA -0.217 4.103 4.320 -0.000 0.000 0.282 255 K C 0.195 176.805 176.600 0.017 0.000 1.145 255 K CA 1.138 57.423 56.287 -0.004 0.000 0.831 255 K CB -1.729 30.739 32.500 -0.054 0.000 1.226 255 K HN 0.685 nan 8.250 nan 0.000 0.478 256 K N -2.937 117.489 120.400 0.045 0.000 2.617 256 K HA 0.650 4.970 4.320 -0.000 0.000 0.293 256 K C -0.083 176.518 176.600 0.003 0.000 1.034 256 K CA -0.632 55.666 56.287 0.019 0.000 0.884 256 K CB 1.466 33.976 32.500 0.017 0.000 1.541 256 K HN 0.412 nan 8.250 nan 0.000 0.409 257 G N 0.011 108.801 108.800 -0.017 0.000 2.690 257 G HA2 -0.012 3.948 3.960 -0.000 0.000 0.686 257 G HA3 -0.012 3.948 3.960 -0.000 0.000 0.686 257 G C -1.575 173.303 174.900 -0.037 0.000 1.277 257 G CA -0.228 44.848 45.100 -0.040 0.000 0.799 257 G HN 0.782 nan 8.290 nan 0.000 0.613 258 Q N 0.067 119.839 119.800 -0.048 0.000 2.289 258 Q HA 0.530 4.870 4.340 -0.000 0.000 0.270 258 Q C 0.213 176.168 176.000 -0.076 0.000 1.038 258 Q CA -1.203 54.573 55.803 -0.045 0.000 0.812 258 Q CB 1.282 30.006 28.738 -0.024 0.000 1.300 258 Q HN 0.685 nan 8.270 nan 0.000 0.427 259 I N 3.136 123.645 120.570 -0.101 0.000 2.741 259 I HA -0.051 4.118 4.170 -0.000 0.000 0.288 259 I C 0.381 176.352 176.117 -0.245 0.000 1.192 259 I CA 1.072 62.249 61.300 -0.204 0.000 1.426 259 I CB 0.269 38.113 38.000 -0.260 0.000 1.367 259 I HN 0.733 nan 8.210 nan 0.000 0.563 260 E N 6.617 126.652 120.200 -0.276 0.000 2.199 260 E HA 0.335 4.684 4.350 -0.000 0.000 0.269 260 E C -1.662 174.751 176.600 -0.312 0.000 0.899 260 E CA -0.633 55.644 56.400 -0.205 0.000 0.772 260 E CB 1.278 30.926 29.700 -0.086 0.000 1.155 260 E HN 0.372 nan 8.360 nan 0.000 0.408 261 Y N 4.247 124.563 120.300 0.028 0.000 2.367 261 Y HA 0.278 4.827 4.550 -0.000 0.000 0.342 261 Y C 0.370 176.301 175.900 0.051 0.000 0.979 261 Y CA -0.756 57.373 58.100 0.049 0.000 1.161 261 Y CB 0.687 39.174 38.460 0.045 0.000 1.155 261 Y HN 0.416 nan 8.280 nan 0.000 0.503 262 I N 1.894 122.582 120.570 0.196 0.000 2.664 262 I HA 0.659 4.829 4.170 -0.000 0.000 0.308 262 I C -2.706 173.485 176.117 0.123 0.000 0.984 262 I CA -2.934 58.444 61.300 0.130 0.000 1.213 262 I CB 1.341 39.399 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 -0.832 176.407 177.300 -0.102 0.000 1.195 263 P CA 0.182 63.289 63.100 0.013 0.000 0.768 263 P CB 0.169 31.863 31.700 -0.010 0.000 0.838 264 F N 5.160 124.977 119.950 -0.221 0.000 2.541 264 F HA 0.183 4.710 4.527 -0.000 0.000 0.378 264 F C -1.720 173.824 175.800 -0.427 0.000 1.068 264 F CA -1.855 55.873 58.000 -0.452 0.000 1.199 264 F CB -0.054 38.786 39.000 -0.267 0.000 1.091 264 F HN 0.255 nan 8.300 nan 0.000 0.555 265 P HA 0.026 nan 4.420 nan 0.000 0.267 265 P C 0.155 177.331 177.300 -0.207 0.000 1.205 265 P CA 0.020 62.826 63.100 -0.491 0.000 0.765 265 P CB 0.716 32.067 31.700 -0.581 0.000 0.828 266 D N 3.263 123.621 120.400 -0.071 0.000 2.133 266 D HA -0.213 4.427 4.640 -0.000 0.000 0.192 266 D C 1.652 177.969 176.300 0.029 0.000 1.001 266 D CA 1.571 55.577 54.000 0.010 0.000 0.844 266 D CB -0.117 40.680 40.800 -0.005 0.000 0.944 266 D HN 0.571 nan 8.370 nan 0.000 0.447 267 K N 0.697 121.100 120.400 0.004 0.000 2.442 267 K HA -0.105 4.214 4.320 -0.000 0.000 0.198 267 K C 1.716 178.396 176.600 0.133 0.000 1.044 267 K CA 0.850 57.175 56.287 0.063 0.000 0.948 267 K CB -0.132 32.416 32.500 0.079 0.000 0.762 267 K HN 0.237 nan 8.250 nan 0.000 0.472 268 L N 0.765 122.045 121.223 0.094 0.000 2.638 268 L HA 0.166 4.505 4.340 -0.000 0.000 0.232 268 L C 0.205 177.304 176.870 0.382 0.000 1.099 268 L CA -0.380 54.584 54.840 0.208 0.000 0.883 268 L CB 0.244 42.306 42.059 0.005 0.000 1.136 268 L HN 0.003 nan 8.230 nan 0.000 0.492 269 K N 1.304 121.912 120.400 0.348 0.000 2.472 269 K HA 0.164 4.484 4.320 -0.000 0.000 0.280 269 K C 1.145 177.845 176.600 0.167 0.000 1.028 269 K CA 0.831 57.261 56.287 0.238 0.000 1.045 269 K CB 0.406 32.977 32.500 0.119 0.000 0.902 269 K HN 0.258 nan 8.250 nan 0.000 0.478 270 G N 2.894 111.781 108.800 0.146 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 0.713 175.730 174.900 0.195 0.000 0.980 270 G CA -0.057 45.123 45.100 0.133 0.000 0.632 270 G HN 0.586 nan 8.290 nan 0.000 0.533 271 R N -0.956 119.711 120.500 0.278 0.000 2.437 271 R HA 0.293 4.632 4.340 -0.000 0.000 0.257 271 R C 0.007 176.515 176.300 0.347 0.000 0.927 271 R CA -0.346 55.950 56.100 0.326 0.000 1.078 271 R CB 0.206 30.752 30.300 0.410 0.000 1.161 271 R HN 0.452 nan 8.270 nan 0.000 0.529 272 Y N 2.006 122.424 120.300 0.197 0.000 2.330 272 Y HA 0.254 4.804 4.550 -0.000 0.000 0.336 272 Y C -0.149 175.826 175.900 0.126 0.000 1.036 272 Y CA -0.895 57.317 58.100 0.186 0.000 1.125 272 Y CB 1.176 39.811 38.460 0.292 0.000 1.194 272 Y HN -0.081 nan 8.280 nan 0.000 0.469 273 Q N 4.532 124.086 119.800 -0.411 0.000 2.314 273 Q HA 0.429 4.768 4.340 -0.000 0.000 0.257 273 Q C 0.295 175.963 176.000 -0.553 0.000 0.975 273 Q CA 0.044 55.668 55.803 -0.299 0.000 0.933 273 Q CB 1.428 30.097 28.738 -0.115 0.000 1.195 273 Q HN 0.909 nan 8.270 nan 0.000 0.426 274 A N 3.738 126.480 122.820 -0.130 0.000 2.132 274 A HA 0.125 4.445 4.320 -0.000 0.000 0.213 274 A C -0.023 177.779 177.584 0.363 0.000 1.154 274 A CA 0.584 52.667 52.037 0.076 0.000 0.753 274 A CB 0.411 19.615 19.000 0.339 0.000 0.826 274 A HN 0.654 nan 8.150 nan 0.000 0.469 275 F N -0.048 119.977 119.950 0.124 0.000 2.604 275 F HA 0.482 5.009 4.527 -0.000 0.000 0.316 275 F C -0.622 175.227 175.800 0.080 0.000 1.136 275 F CA -0.026 58.056 58.000 0.136 0.000 0.989 275 F CB 1.692 40.812 39.000 0.201 0.000 1.258 275 F HN 0.009 nan 8.300 nan 0.000 0.451 276 T N 2.663 116.806 114.554 -0.685 0.000 2.933 276 T HA 0.577 4.926 4.350 -0.000 0.000 0.305 276 T C -1.513 172.443 174.700 -1.239 0.000 1.092 276 T CA -0.692 60.858 62.100 -0.916 0.000 1.008 276 T CB 1.967 70.623 68.868 -0.353 0.000 1.102 276 T HN 0.849 nan 8.240 nan 0.000 0.469 277 Q N 1.909 120.869 119.800 -1.400 0.000 2.296 277 Q HA 0.593 4.933 4.340 -0.000 0.000 0.254 277 Q C -1.165 174.329 176.000 -0.843 0.000 0.936 277 Q CA -0.839 54.418 55.803 -0.911 0.000 0.834 277 Q CB 1.770 30.191 28.738 -0.528 0.000 1.340 277 Q HN 1.176 nan 8.270 nan 0.000 0.428 278 A N 3.366 125.520 122.820 -1.110 0.000 2.492 278 A HA 0.139 4.458 4.320 -0.000 0.000 0.254 278 A C -0.219 177.118 177.584 -0.411 0.000 1.091 278 A CA 0.083 51.493 52.037 -1.046 0.000 0.768 278 A CB 0.330 18.446 19.000 -1.474 0.000 1.028 278 A HN 0.745 nan 8.150 nan 0.000 0.498 279 D N 2.919 123.224 120.400 -0.159 0.000 2.339 279 D HA 0.247 4.887 4.640 -0.000 0.000 0.241 279 D C 0.353 176.645 176.300 -0.012 0.000 1.183 279 D CA -0.088 53.878 54.000 -0.058 0.000 0.859 279 D CB 0.664 41.458 40.800 -0.009 0.000 1.067 279 D HN 0.486 nan 8.370 nan 0.000 0.484 280 L N 3.386 124.598 121.223 -0.018 0.000 2.653 280 L HA 0.039 4.379 4.340 -0.000 0.000 0.231 280 L C 1.998 178.930 176.870 0.104 0.000 1.153 280 L CA -0.124 54.743 54.840 0.044 0.000 0.933 280 L CB -0.069 42.003 42.059 0.021 0.000 1.175 280 L HN 0.334 nan 8.230 nan 0.000 0.473 281 T N -0.121 114.488 114.554 0.091 0.000 2.607 281 T HA -0.176 4.174 4.350 -0.000 0.000 0.267 281 T C 1.735 176.531 174.700 0.161 0.000 1.049 281 T CA 1.700 63.862 62.100 0.103 0.000 1.162 281 T CB -0.127 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 1.218 120.047 118.700 0.214 0.000 2.084 282 N HA -0.045 4.695 4.740 -0.000 0.000 0.190 282 N C 1.845 177.632 175.510 0.461 0.000 1.030 282 N CA 0.729 53.981 53.050 0.338 0.000 0.849 282 N CB -0.729 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 1.967 123.449 121.223 0.431 0.000 1.990 283 L HA -0.155 4.184 4.340 -0.000 0.000 0.213 283 L C 2.148 179.114 176.870 0.160 0.000 1.072 283 L CA 1.747 56.761 54.840 0.290 0.000 0.755 283 L CB -0.377 41.844 42.059 0.271 0.000 0.889 283 L HN 0.006 nan 8.230 nan 0.000 0.432 284 R N 0.015 120.605 120.500 0.149 0.000 2.081 284 R HA -0.003 4.337 4.340 -0.000 0.000 0.235 284 R C 2.245 178.585 176.300 0.067 0.000 1.131 284 R CA 1.390 57.535 56.100 0.075 0.000 0.960 284 R CB -1.624 28.716 30.300 0.065 0.000 0.856 284 R HN 0.541 nan 8.270 nan 0.000 0.436 285 A N 1.243 124.136 122.820 0.122 0.000 1.972 285 A HA -0.037 4.283 4.320 -0.000 0.000 0.219 285 A C 2.289 179.960 177.584 0.145 0.000 1.169 285 A CA 1.675 53.790 52.037 0.129 0.000 0.635 285 A CB -0.493 18.602 19.000 0.157 0.000 0.810 285 A HN 0.333 nan 8.150 nan 0.000 0.446 286 A N -2.027 120.893 122.820 0.166 0.000 2.121 286 A HA 0.333 4.653 4.320 -0.000 0.000 0.218 286 A C 1.946 179.605 177.584 0.125 0.000 1.154 286 A CA 1.678 53.804 52.037 0.148 0.000 0.679 286 A CB -0.700 18.311 19.000 0.018 0.000 0.795 286 A HN 1.824 nan 8.150 nan 0.000 0.458 287 G N -3.259 105.561 108.800 0.034 0.000 2.211 287 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.201 287 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.201 287 G C 0.073 174.765 174.900 -0.346 0.000 0.997 287 G CA 0.068 45.180 45.100 0.021 0.000 0.652 287 G HN 0.661 nan 8.290 nan 0.000 0.500 288 Y N 3.057 122.849 120.300 -0.846 0.000 2.531 288 Y HA 0.445 4.994 4.550 -0.000 0.000 0.347 288 Y C 1.043 176.615 175.900 -0.548 0.000 1.024 288 Y CA 0.295 57.681 58.100 -1.191 0.000 1.306 288 Y CB 0.884 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 2.992 122.856 120.400 -0.893 0.000 2.500 289 D HA 0.068 4.708 4.640 -0.000 0.000 0.217 289 D C -0.344 175.625 176.300 -0.551 0.000 1.159 289 D CA -0.158 53.542 54.000 -0.501 0.000 0.828 289 D CB 0.021 40.636 40.800 -0.308 0.000 1.039 289 D HN 0.373 nan 8.370 nan 0.000 0.512 290 K N 1.867 121.682 120.400 -0.975 0.000 2.258 290 K HA 0.312 4.632 4.320 -0.000 0.000 0.264 290 K C -2.163 174.120 176.600 -0.527 0.000 1.007 290 K CA -1.244 54.609 56.287 -0.723 0.000 0.941 290 K CB 0.487 32.479 32.500 -0.846 0.000 0.966 290 K HN 0.124 nan 8.250 nan 0.000 0.480 291 P HA 0.187 nan 4.420 nan 0.000 0.278 291 P C -1.003 176.090 177.300 -0.345 0.000 1.258 291 P CA -0.275 62.694 63.100 -0.220 0.000 0.811 291 P CB 0.527 32.161 31.700 -0.111 0.000 1.063 292 F N -0.288 119.659 119.950 -0.004 0.000 2.480 292 F HA 0.372 4.899 4.527 -0.000 0.000 0.329 292 F C 1.199 177.000 175.800 0.001 0.000 1.091 292 F CA -0.820 57.185 58.000 0.009 0.000 0.972 292 F CB 1.504 40.509 39.000 0.009 0.000 1.150 292 F HN -0.001 nan 8.300 nan 0.000 0.467 293 K N 1.702 122.208 120.400 0.176 0.000 2.451 293 K HA 0.172 4.492 4.320 -0.000 0.000 0.280 293 K C 0.382 177.066 176.600 0.140 0.000 1.020 293 K CA -0.202 56.139 56.287 0.091 0.000 1.008 293 K CB 0.388 32.882 32.500 -0.011 0.000 0.917 293 K HN 0.761 nan 8.250 nan 0.000 0.478 294 T N -1.194 113.416 114.554 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 -0.920 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 0.213 nan 8.240 nan 0.000 0.532 295 V N 1.893 121.863 119.914 0.094 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 0.011 0.000 1.057 295 V CA 2.526 64.843 62.300 0.028 0.000 1.032 295 V CB -1.718 30.048 31.823 -0.095 0.000 0.645 295 V HN 1.100 nan 8.190 nan 0.000 0.447 296 A N -0.442 122.383 122.820 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 2.352 54.395 52.037 0.010 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 -0.927 119.282 120.200 0.014 0.000 2.017 297 E HA -0.068 4.282 4.350 -0.000 0.000 0.193 297 E C 2.261 178.826 176.600 -0.058 0.000 0.997 297 E CA 0.859 57.247 56.400 -0.021 0.000 0.804 297 E CB -0.506 29.172 29.700 -0.036 0.000 0.757 297 E HN 0.576 nan 8.360 nan 0.000 0.448 298 G N 0.911 109.694 108.800 -0.028 0.000 2.459 298 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.217 298 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.217 298 G C 1.772 176.793 174.900 0.202 0.000 1.183 298 G CA 1.058 46.111 45.100 -0.077 0.000 0.776 298 G HN 0.133 nan 8.290 nan 0.000 0.552 299 V N 1.794 121.874 119.914 0.276 0.000 2.295 299 V HA -0.209 3.910 4.120 -0.000 0.000 0.246 299 V C 3.351 179.518 176.094 0.122 0.000 1.049 299 V CA 2.546 64.982 62.300 0.228 0.000 1.024 299 V CB -1.087 30.730 31.823 -0.009 0.000 0.648 299 V HN 0.653 nan 8.190 nan 0.000 0.447 300 T N -1.428 113.159 114.554 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 0.614 nan 8.240 nan 0.000 0.444 301 E N -0.162 120.042 120.200 0.007 0.000 2.058 301 E HA -0.222 4.128 4.350 -0.000 0.000 0.194 301 E C 2.070 178.767 176.600 0.161 0.000 0.997 301 E CA 1.032 57.437 56.400 0.010 0.000 0.801 301 E CB -0.290 29.310 29.700 -0.166 0.000 0.746 301 E HN 0.538 nan 8.360 nan 0.000 0.450 302 Y N 0.925 121.276 120.300 0.084 0.000 2.128 302 Y HA -0.228 4.322 4.550 -0.000 0.000 0.284 302 Y C 2.142 178.105 175.900 0.106 0.000 1.154 302 Y CA 1.461 59.696 58.100 0.225 0.000 1.149 302 Y CB -0.388 38.281 38.460 0.348 0.000 0.976 302 Y HN 0.111 nan 8.280 nan 0.000 0.505 303 M N -0.259 119.262 119.600 -0.133 0.000 2.108 303 M HA -0.178 4.302 4.480 -0.000 0.000 0.261 303 M C 2.472 178.355 176.300 -0.695 0.000 1.066 303 M CA 1.654 56.578 55.300 -0.627 0.000 1.107 303 M CB -1.810 30.136 32.600 -1.091 0.000 1.356 303 M HN 0.365 nan 8.290 nan 0.000 0.406 304 A N -1.075 121.485 122.820 -0.433 0.000 1.877 304 A HA -0.236 4.084 4.320 -0.000 0.000 0.216 304 A C 2.073 179.701 177.584 0.073 0.000 1.186 304 A CA 1.632 53.638 52.037 -0.051 0.000 0.620 304 A CB -1.372 17.697 19.000 0.114 0.000 0.822 304 A HN 0.689 nan 8.150 nan 0.000 0.443 305 W N 0.487 121.786 121.300 -0.001 0.000 2.363 305 W HA -0.083 4.577 4.660 -0.000 0.000 0.296 305 W C 1.498 178.038 176.519 0.036 0.000 1.212 305 W CA 1.605 58.990 57.345 0.066 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 0.845 122.140 121.223 0.119 0.000 2.465 306 L HA -0.040 4.300 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 0.613 55.397 54.840 -0.093 0.000 0.834 306 L CB -0.758 41.225 42.059 -0.126 0.000 0.944 306 L HN 0.004 nan 8.230 nan 0.000 0.451 307 N N 0.000 118.608 118.700 -0.153 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 -0.089 0.000 0.885 307 N CB 0.000 38.483 38.487 -0.006 0.000 1.341 307 N HN 0.000 nan 8.380 nan 0.000 0.667