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 1fmj_1_B DATA FIRST_RESID 8 DATA SEQUENCE PFPYEFRELN PEEDKLVKAN LGAFPTTYVK LGPKGYMVYR PYLKDAANIY DATA SEQUENCE NMPLRPTDVF VASYQRSGTT MTQELVWLIE NDLNFEAAKT YMSLRYIYLD DATA SEQUENCE GFMIYDPEKQ EEYNDILPNP ENLDMERYLG LLEYSSRPGS SLLAAVPPTE DATA SEQUENCE KRFVKTHLPL SLMPPNMLDT VKMVYLARDP RDVAVSSFHH ARLLYLLNKQ DATA SEQUENCE SNFKDFWEMF HRGLYTLTPY FEHVKEAWAK RHDPNMLFLF YEDYLKDLPG DATA SEQUENCE CIARIADFLG KKLSEEQIQR LCEHLNFEKF KNNGAVNMED YREIGILADG DATA SEQUENCE EHFIRKGKAG CWRDYFDEEM TKQAEKWIKD NLKDTDLRYP NM 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 8 P HA 0.000 nan 4.420 nan 0.000 0.216 8 P C 0.000 177.356 177.300 0.094 0.000 1.155 8 P CA 0.000 63.178 63.100 0.129 0.000 0.800 8 P CB 0.000 31.741 31.700 0.069 0.000 0.726 9 F N 5.423 125.323 119.950 -0.084 0.000 2.549 9 F HA 0.081 4.608 4.527 -0.001 0.000 0.400 9 F C -0.535 175.074 175.800 -0.319 0.000 1.011 9 F CA -0.565 57.265 58.000 -0.282 0.000 1.148 9 F CB 0.692 39.620 39.000 -0.119 0.000 0.993 9 F HN 0.220 nan 8.300 nan 0.000 0.540 10 P HA -0.033 nan 4.420 nan 0.000 0.245 10 P C -0.708 176.125 177.300 -0.779 0.000 1.203 10 P CA 0.697 63.316 63.100 -0.801 0.000 0.792 10 P CB 0.168 31.331 31.700 -0.896 0.000 0.997 11 Y N 0.389 120.215 120.300 -0.790 0.000 2.419 11 Y HA 0.465 5.014 4.550 -0.001 0.000 0.328 11 Y C 1.100 176.985 175.900 -0.025 0.000 1.162 11 Y CA -0.926 56.933 58.100 -0.401 0.000 1.174 11 Y CB 1.321 39.524 38.460 -0.428 0.000 1.228 11 Y HN -0.216 nan 8.280 nan 0.000 0.473 12 E N 1.492 121.825 120.200 0.222 0.000 2.281 12 E HA 0.479 4.828 4.350 -0.001 0.000 0.262 12 E C -1.539 175.191 176.600 0.216 0.000 0.933 12 E CA -0.997 55.498 56.400 0.159 0.000 0.809 12 E CB 2.096 31.790 29.700 -0.010 0.000 1.242 12 E HN 0.463 nan 8.360 nan 0.000 0.418 13 F N -0.782 119.271 119.950 0.171 0.000 2.579 13 F HA 0.690 5.217 4.527 -0.001 0.000 0.324 13 F C -0.639 175.220 175.800 0.098 0.000 1.058 13 F CA -1.208 56.878 58.000 0.144 0.000 0.944 13 F CB 1.033 40.136 39.000 0.173 0.000 1.245 13 F HN 0.331 nan 8.300 nan 0.000 0.477 14 R N 0.694 121.366 120.500 0.286 0.000 2.744 14 R HA 0.509 4.848 4.340 -0.001 0.000 0.279 14 R C -1.086 175.369 176.300 0.258 0.000 0.977 14 R CA -0.844 55.356 56.100 0.167 0.000 0.906 14 R CB 1.895 32.235 30.300 0.066 0.000 1.197 14 R HN 0.598 nan 8.270 nan 0.000 0.463 15 E N 2.180 122.508 120.200 0.212 0.000 2.410 15 E HA 0.114 4.463 4.350 -0.001 0.000 0.255 15 E C 0.096 176.765 176.600 0.115 0.000 1.194 15 E CA -0.309 56.200 56.400 0.182 0.000 0.955 15 E CB 0.564 30.351 29.700 0.145 0.000 0.988 15 E HN 0.440 nan 8.360 nan 0.000 0.461 16 L N 1.811 123.093 121.223 0.097 0.000 2.436 16 L HA 0.061 4.400 4.340 -0.001 0.000 0.265 16 L C 0.695 177.590 176.870 0.042 0.000 1.168 16 L CA -0.586 54.288 54.840 0.058 0.000 0.815 16 L CB 0.115 42.209 42.059 0.058 0.000 1.109 16 L HN 0.491 nan 8.230 nan 0.000 0.462 17 N N 1.678 120.389 118.700 0.018 0.000 2.530 17 N HA 0.223 4.963 4.740 -0.001 0.000 0.277 17 N C -2.237 173.279 175.510 0.010 0.000 1.168 17 N CA -1.556 51.501 53.050 0.012 0.000 0.979 17 N CB 0.465 38.951 38.487 -0.002 0.000 1.141 17 N HN 0.180 nan 8.380 nan 0.000 0.459 18 P HA -0.295 nan 4.420 nan 0.000 0.220 18 P C 0.934 178.236 177.300 0.004 0.000 1.155 18 P CA 1.645 64.753 63.100 0.012 0.000 0.880 18 P CB 0.172 31.878 31.700 0.010 0.000 0.790 19 E N -0.425 119.770 120.200 -0.007 0.000 2.051 19 E HA -0.216 4.133 4.350 -0.001 0.000 0.192 19 E C 1.864 178.448 176.600 -0.026 0.000 0.991 19 E CA 1.149 57.537 56.400 -0.019 0.000 0.799 19 E CB -0.177 29.505 29.700 -0.029 0.000 0.748 19 E HN 0.331 nan 8.360 nan 0.000 0.449 20 E N 0.408 120.591 120.200 -0.029 0.000 2.051 20 E HA -0.204 4.145 4.350 -0.001 0.000 0.192 20 E C 1.897 178.492 176.600 -0.009 0.000 0.991 20 E CA 1.294 57.671 56.400 -0.039 0.000 0.799 20 E CB -0.139 29.535 29.700 -0.043 0.000 0.748 20 E HN 0.250 nan 8.360 nan 0.000 0.449 21 D N 0.864 121.274 120.400 0.017 0.000 2.116 21 D HA -0.207 4.432 4.640 -0.001 0.000 0.193 21 D C 1.904 178.230 176.300 0.043 0.000 0.998 21 D CA 1.426 55.453 54.000 0.045 0.000 0.836 21 D CB 0.050 40.879 40.800 0.049 0.000 0.951 21 D HN -0.011 nan 8.370 nan 0.000 0.449 22 K N -0.307 120.108 120.400 0.025 0.000 2.009 22 K HA -0.196 4.123 4.320 -0.001 0.000 0.210 22 K C 2.133 178.746 176.600 0.022 0.000 1.049 22 K CA 1.211 57.512 56.287 0.023 0.000 0.929 22 K CB -0.390 32.116 32.500 0.010 0.000 0.714 22 K HN 0.157 nan 8.250 nan 0.000 0.440 23 L N 1.159 122.381 121.223 -0.001 0.000 2.042 23 L HA -0.149 4.190 4.340 -0.001 0.000 0.210 23 L C 2.031 178.908 176.870 0.011 0.000 1.076 23 L CA 1.472 56.303 54.840 -0.016 0.000 0.749 23 L CB -0.458 41.563 42.059 -0.063 0.000 0.893 23 L HN 0.076 nan 8.230 nan 0.000 0.432 24 V N -0.181 119.752 119.914 0.032 0.000 2.244 24 V HA -0.239 3.880 4.120 -0.001 0.000 0.244 24 V C 2.637 178.816 176.094 0.141 0.000 1.042 24 V CA 1.753 64.111 62.300 0.096 0.000 1.006 24 V CB -0.772 31.132 31.823 0.134 0.000 0.641 24 V HN 0.387 nan 8.190 nan 0.000 0.446 25 K N 0.501 120.975 120.400 0.123 0.000 2.286 25 K HA -0.171 4.148 4.320 -0.001 0.000 0.203 25 K C 2.157 178.824 176.600 0.112 0.000 1.045 25 K CA 1.525 57.885 56.287 0.122 0.000 0.935 25 K CB -0.763 31.790 32.500 0.089 0.000 0.737 25 K HN 0.522 nan 8.250 nan 0.000 0.460 26 A N 1.297 124.171 122.820 0.091 0.000 1.969 26 A HA -0.141 4.179 4.320 -0.001 0.000 0.218 26 A C 1.758 179.408 177.584 0.110 0.000 1.169 26 A CA 1.579 53.665 52.037 0.081 0.000 0.635 26 A CB -0.299 18.731 19.000 0.051 0.000 0.810 26 A HN 0.473 nan 8.150 nan 0.000 0.445 27 N N -1.230 117.554 118.700 0.139 0.000 2.510 27 N HA 0.209 4.948 4.740 -0.001 0.000 0.186 27 N C 0.740 176.392 175.510 0.237 0.000 1.051 27 N CA 0.546 53.708 53.050 0.186 0.000 0.877 27 N CB 0.246 38.850 38.487 0.196 0.000 1.183 27 N HN 0.342 nan 8.380 nan 0.000 0.443 28 L N 0.012 121.395 121.223 0.266 0.000 2.808 28 L HA 0.410 4.749 4.340 -0.001 0.000 0.246 28 L C 2.022 179.072 176.870 0.300 0.000 1.153 28 L CA -0.233 54.805 54.840 0.330 0.000 0.956 28 L CB 0.403 42.726 42.059 0.440 0.000 1.270 28 L HN 0.072 nan 8.230 nan 0.000 0.528 29 G N 0.929 109.859 108.800 0.217 0.000 2.469 29 G HA2 -0.319 3.641 3.960 -0.001 0.000 0.220 29 G HA3 -0.319 3.641 3.960 -0.001 0.000 0.220 29 G C 1.720 176.709 174.900 0.148 0.000 1.136 29 G CA 1.100 46.299 45.100 0.164 0.000 0.759 29 G HN 0.459 nan 8.290 nan 0.000 0.562 30 A N -0.082 122.838 122.820 0.168 0.000 1.969 30 A HA 0.222 4.541 4.320 -0.001 0.000 0.218 30 A C 1.044 178.722 177.584 0.157 0.000 1.169 30 A CA 0.116 52.236 52.037 0.137 0.000 0.635 30 A CB -0.369 18.720 19.000 0.148 0.000 0.810 30 A HN 0.291 nan 8.150 nan 0.000 0.445 31 F N 0.612 120.618 119.950 0.094 0.000 2.538 31 F HA 0.318 4.844 4.527 -0.002 0.000 0.371 31 F C -1.487 174.325 175.800 0.021 0.000 1.087 31 F CA -2.132 55.925 58.000 0.095 0.000 1.250 31 F CB 0.912 40.018 39.000 0.177 0.000 1.110 31 F HN -0.020 nan 8.300 nan 0.000 0.570 32 P HA -0.096 nan 4.420 nan 0.000 0.216 32 P C -0.105 176.956 177.300 -0.398 0.000 1.150 32 P CA 1.306 64.008 63.100 -0.664 0.000 0.837 32 P CB -0.063 30.895 31.700 -1.237 0.000 0.786 33 T N 0.667 115.004 114.554 -0.360 0.000 2.851 33 T HA 0.293 4.642 4.350 -0.001 0.000 0.298 33 T C 0.604 175.368 174.700 0.106 0.000 0.977 33 T CA -0.140 61.947 62.100 -0.021 0.000 1.126 33 T CB 0.408 69.277 68.868 0.002 0.000 0.916 33 T HN 0.167 nan 8.240 nan 0.000 0.529 34 T N 0.733 115.322 114.554 0.057 0.000 2.884 34 T HA 0.657 5.006 4.350 -0.001 0.000 0.277 34 T C -0.656 174.044 174.700 -0.000 0.000 0.976 34 T CA -0.772 61.352 62.100 0.039 0.000 0.956 34 T CB 0.665 69.571 68.868 0.064 0.000 1.113 34 T HN 0.510 nan 8.240 nan 0.000 0.554 35 Y N -1.068 119.309 120.300 0.129 0.000 2.630 35 Y HA 0.672 5.222 4.550 -0.001 0.000 0.337 35 Y C 0.039 175.959 175.900 0.033 0.000 1.051 35 Y CA -1.022 57.101 58.100 0.039 0.000 1.121 35 Y CB 2.404 40.841 38.460 -0.039 0.000 1.299 35 Y HN 0.747 nan 8.280 nan 0.000 0.498 36 V N -1.806 118.241 119.914 0.222 0.000 3.147 36 V HA 0.537 4.657 4.120 -0.001 0.000 0.299 36 V C -1.632 174.550 176.094 0.147 0.000 1.302 36 V CA -1.604 60.793 62.300 0.162 0.000 1.015 36 V CB 1.976 33.844 31.823 0.075 0.000 1.086 36 V HN 0.678 nan 8.190 nan 0.000 0.437 37 K N 2.319 122.817 120.400 0.163 0.000 2.183 37 K HA 0.706 5.026 4.320 -0.001 0.000 0.274 37 K C -1.308 175.412 176.600 0.201 0.000 1.009 37 K CA -0.673 55.685 56.287 0.119 0.000 0.888 37 K CB 1.904 34.437 32.500 0.054 0.000 1.078 37 K HN 0.607 nan 8.250 nan 0.000 0.459 38 L N 2.322 123.652 121.223 0.177 0.000 2.313 38 L HA 0.514 4.854 4.340 -0.001 0.000 0.283 38 L C 0.066 176.987 176.870 0.085 0.000 1.013 38 L CA 0.779 55.755 54.840 0.225 0.000 0.816 38 L CB 1.006 43.226 42.059 0.269 0.000 1.236 38 L HN 0.886 nan 8.230 nan 0.000 0.419 39 G N 5.029 113.867 108.800 0.063 0.000 2.829 39 G HA2 -0.188 3.771 3.960 -0.001 0.000 0.628 39 G HA3 -0.188 3.771 3.960 -0.001 0.000 0.628 39 G C -2.105 172.776 174.900 -0.032 0.000 1.412 39 G CA -0.373 44.677 45.100 -0.083 0.000 0.864 39 G HN 0.523 nan 8.290 nan 0.000 0.544 40 P HA -0.013 nan 4.420 nan 0.000 0.219 40 P C 1.595 178.849 177.300 -0.078 0.000 1.146 40 P CA 1.665 64.758 63.100 -0.010 0.000 0.808 40 P CB 0.002 31.723 31.700 0.036 0.000 0.779 41 K N -1.897 118.413 120.400 -0.151 0.000 2.426 41 K HA 0.210 4.529 4.320 -0.001 0.000 0.193 41 K C 1.054 177.424 176.600 -0.384 0.000 1.028 41 K CA 0.581 56.686 56.287 -0.304 0.000 1.047 41 K CB -0.305 31.908 32.500 -0.478 0.000 0.821 41 K HN 0.066 nan 8.250 nan 0.000 0.513 42 G N 2.091 110.754 108.800 -0.229 0.000 2.295 42 G HA2 -0.292 3.667 3.960 -0.001 0.000 0.287 42 G HA3 -0.292 3.667 3.960 -0.001 0.000 0.287 42 G C -0.463 174.337 174.900 -0.167 0.000 1.055 42 G CA -0.111 44.902 45.100 -0.146 0.000 0.922 42 G HN 0.309 nan 8.290 nan 0.000 0.503 43 Y N -0.706 119.559 120.300 -0.057 0.000 2.620 43 Y HA 0.226 4.775 4.550 -0.001 0.000 0.330 43 Y C 1.594 177.452 175.900 -0.071 0.000 1.186 43 Y CA -0.236 57.832 58.100 -0.053 0.000 1.467 43 Y CB 0.483 38.908 38.460 -0.058 0.000 1.262 43 Y HN 0.200 nan 8.280 nan 0.000 0.550 44 M N 5.565 125.184 119.600 0.032 0.000 2.194 44 M HA 0.207 4.686 4.480 -0.001 0.000 0.347 44 M C -0.570 175.680 176.300 -0.084 0.000 1.439 44 M CA -0.183 55.043 55.300 -0.123 0.000 1.131 44 M CB -0.238 32.139 32.600 -0.372 0.000 1.733 44 M HN 0.477 nan 8.290 nan 0.000 0.467 45 V N 2.574 122.497 119.914 0.015 0.000 2.823 45 V HA 0.537 4.656 4.120 -0.001 0.000 0.312 45 V C -0.946 175.270 176.094 0.203 0.000 1.072 45 V CA -1.132 61.186 62.300 0.029 0.000 0.937 45 V CB 1.568 33.348 31.823 -0.071 0.000 1.013 45 V HN 0.675 nan 8.190 nan 0.000 0.430 46 Y N 2.245 122.654 120.300 0.182 0.000 2.526 46 Y HA 0.281 4.831 4.550 -0.001 0.000 0.330 46 Y C 1.987 177.916 175.900 0.049 0.000 1.156 46 Y CA 0.495 58.620 58.100 0.042 0.000 1.419 46 Y CB 0.767 39.204 38.460 -0.038 0.000 1.250 46 Y HN 0.784 nan 8.280 nan 0.000 0.540 47 R N 3.218 123.821 120.500 0.172 0.000 2.159 47 R HA -0.227 4.112 4.340 -0.001 0.000 0.252 47 R C -0.945 175.385 176.300 0.050 0.000 1.144 47 R CA 2.195 58.325 56.100 0.050 0.000 0.961 47 R CB -1.181 29.121 30.300 0.003 0.000 0.877 47 R HN 0.538 nan 8.270 nan 0.000 0.444 48 P HA -0.169 nan 4.420 nan 0.000 0.223 48 P C 0.392 177.798 177.300 0.176 0.000 1.144 48 P CA 0.978 64.126 63.100 0.079 0.000 0.783 48 P CB -0.176 31.555 31.700 0.051 0.000 0.771 49 Y N 0.528 120.861 120.300 0.055 0.000 2.224 49 Y HA -0.168 4.381 4.550 -0.001 0.000 0.289 49 Y C 1.940 177.919 175.900 0.130 0.000 1.146 49 Y CA 1.295 59.455 58.100 0.101 0.000 1.182 49 Y CB -0.934 37.536 38.460 0.016 0.000 0.983 49 Y HN -0.193 nan 8.280 nan 0.000 0.524 50 L N 0.935 122.192 121.223 0.056 0.000 2.089 50 L HA -0.314 4.025 4.340 -0.001 0.000 0.213 50 L C 2.460 179.232 176.870 -0.163 0.000 1.079 50 L CA 2.215 57.011 54.840 -0.073 0.000 0.758 50 L CB -0.809 41.154 42.059 -0.161 0.000 0.891 50 L HN 0.330 nan 8.230 nan 0.000 0.433 51 K N -0.710 119.623 120.400 -0.112 0.000 2.362 51 K HA -0.189 4.131 4.320 -0.001 0.000 0.200 51 K C 1.025 177.504 176.600 -0.201 0.000 1.046 51 K CA 1.911 58.124 56.287 -0.124 0.000 0.952 51 K CB -0.060 32.394 32.500 -0.077 0.000 0.753 51 K HN 0.207 nan 8.250 nan 0.000 0.466 52 D N -0.631 119.597 120.400 -0.286 0.000 2.500 52 D HA 0.270 4.910 4.640 -0.001 0.000 0.218 52 D C 1.540 177.599 176.300 -0.402 0.000 1.140 52 D CA 0.371 54.163 54.000 -0.347 0.000 0.830 52 D CB 0.594 41.112 40.800 -0.469 0.000 1.055 52 D HN 0.220 nan 8.370 nan 0.000 0.512 53 A N 0.906 123.376 122.820 -0.582 0.000 1.903 53 A HA -0.146 4.174 4.320 -0.001 0.000 0.219 53 A C 2.336 179.661 177.584 -0.432 0.000 1.191 53 A CA 2.312 54.027 52.037 -0.537 0.000 0.638 53 A CB -1.027 17.622 19.000 -0.585 0.000 0.823 53 A HN 0.308 nan 8.150 nan 0.000 0.451 54 A N -0.102 122.377 122.820 -0.570 0.000 1.902 54 A HA -0.208 4.111 4.320 -0.001 0.000 0.217 54 A C 1.959 179.573 177.584 0.051 0.000 1.181 54 A CA 1.809 53.719 52.037 -0.212 0.000 0.623 54 A CB -0.656 18.247 19.000 -0.163 0.000 0.818 54 A HN 0.591 nan 8.150 nan 0.000 0.443 55 N N 0.297 118.975 118.700 -0.036 0.000 2.084 55 N HA -0.110 4.629 4.740 -0.001 0.000 0.190 55 N C 1.706 177.263 175.510 0.078 0.000 1.030 55 N CA 1.637 54.691 53.050 0.007 0.000 0.849 55 N CB -0.507 37.939 38.487 -0.067 0.000 1.012 55 N HN 0.557 nan 8.380 nan 0.000 0.423 56 I N 0.081 120.705 120.570 0.090 0.000 2.208 56 I HA -0.305 3.864 4.170 -0.001 0.000 0.245 56 I C 2.144 178.425 176.117 0.274 0.000 1.097 56 I CA 1.061 62.476 61.300 0.191 0.000 1.363 56 I CB -0.307 37.850 38.000 0.262 0.000 1.051 56 I HN 0.082 nan 8.210 nan 0.000 0.413 57 Y N 1.833 122.267 120.300 0.224 0.000 2.274 57 Y HA -0.183 4.366 4.550 -0.001 0.000 0.290 57 Y C 1.907 177.910 175.900 0.172 0.000 1.145 57 Y CA 1.539 59.804 58.100 0.275 0.000 1.203 57 Y CB -0.094 38.642 38.460 0.461 0.000 0.984 57 Y HN 0.216 nan 8.280 nan 0.000 0.533 58 N N 0.420 119.238 118.700 0.198 0.000 2.204 58 N HA 0.100 4.839 4.740 -0.001 0.000 0.219 58 N C -0.079 175.467 175.510 0.060 0.000 1.151 58 N CA 0.148 53.251 53.050 0.089 0.000 0.867 58 N CB -0.063 38.502 38.487 0.131 0.000 1.043 58 N HN 0.415 nan 8.380 nan 0.000 0.516 59 M N 0.768 120.413 119.600 0.075 0.000 2.261 59 M HA 0.244 4.723 4.480 -0.001 0.000 0.350 59 M C -2.507 173.828 176.300 0.059 0.000 1.343 59 M CA -0.560 54.784 55.300 0.074 0.000 1.003 59 M CB -0.286 32.382 32.600 0.113 0.000 1.848 59 M HN -0.285 nan 8.290 nan 0.000 0.456 60 P HA 0.288 nan 4.420 nan 0.000 0.271 60 P C -1.104 176.233 177.300 0.060 0.000 1.216 60 P CA 0.021 63.145 63.100 0.041 0.000 0.771 60 P CB 0.646 32.365 31.700 0.031 0.000 0.864 61 L N 3.664 124.918 121.223 0.051 0.000 2.333 61 L HA 0.602 4.941 4.340 -0.001 0.000 0.269 61 L C 0.648 177.547 176.870 0.047 0.000 1.010 61 L CA -0.907 53.976 54.840 0.073 0.000 0.818 61 L CB 1.837 43.933 42.059 0.061 0.000 1.306 61 L HN 0.242 nan 8.230 nan 0.000 0.430 62 R N 1.498 122.030 120.500 0.055 0.000 2.670 62 R HA 0.326 4.666 4.340 -0.001 0.000 0.289 62 R C -1.844 174.465 176.300 0.014 0.000 0.965 62 R CA -1.646 54.467 56.100 0.022 0.000 0.899 62 R CB 1.802 32.108 30.300 0.010 0.000 1.173 62 R HN 0.348 nan 8.270 nan 0.000 0.456 63 P HA -0.182 nan 4.420 nan 0.000 0.221 63 P C 0.839 178.115 177.300 -0.040 0.000 1.145 63 P CA 1.438 64.526 63.100 -0.022 0.000 0.795 63 P CB 0.210 31.893 31.700 -0.028 0.000 0.775 64 T N -5.233 109.290 114.554 -0.051 0.000 3.107 64 T HA 0.067 4.417 4.350 -0.001 0.000 0.249 64 T C 0.510 175.136 174.700 -0.123 0.000 1.096 64 T CA -0.322 61.721 62.100 -0.094 0.000 1.012 64 T CB -0.636 68.170 68.868 -0.103 0.000 0.977 64 T HN -0.109 nan 8.240 nan 0.000 0.527 65 D N 1.866 122.237 120.400 -0.049 0.000 2.455 65 D HA 0.315 4.955 4.640 -0.001 0.000 0.241 65 D C -0.511 175.805 176.300 0.026 0.000 1.138 65 D CA 0.116 54.108 54.000 -0.014 0.000 0.877 65 D CB 1.415 42.325 40.800 0.184 0.000 1.187 65 D HN 0.118 nan 8.370 nan 0.000 0.451 66 V N 3.726 123.592 119.914 -0.079 0.000 2.483 66 V HA 0.320 4.439 4.120 -0.001 0.000 0.297 66 V C -0.474 175.728 176.094 0.181 0.000 1.027 66 V CA -0.807 61.524 62.300 0.051 0.000 0.855 66 V CB 0.982 32.721 31.823 -0.141 0.000 0.995 66 V HN 0.285 nan 8.190 nan 0.000 0.424 67 F N 3.400 123.445 119.950 0.158 0.000 2.421 67 F HA 0.652 5.179 4.527 -0.001 0.000 0.337 67 F C 0.180 176.132 175.800 0.254 0.000 1.105 67 F CA -0.811 57.318 58.000 0.215 0.000 1.049 67 F CB 2.063 41.168 39.000 0.175 0.000 1.139 67 F HN 0.167 nan 8.300 nan 0.000 0.479 68 V N 3.587 123.743 119.914 0.402 0.000 2.349 68 V HA 0.754 4.873 4.120 -0.001 0.000 0.284 68 V C -0.178 176.028 176.094 0.188 0.000 1.014 68 V CA -0.624 61.839 62.300 0.271 0.000 0.826 68 V CB 0.851 32.798 31.823 0.207 0.000 1.009 68 V HN 0.894 nan 8.190 nan 0.000 0.431 69 A N 4.230 127.158 122.820 0.181 0.000 2.350 69 A HA 1.074 5.393 4.320 -0.001 0.000 0.318 69 A C -0.103 177.418 177.584 -0.106 0.000 1.132 69 A CA 0.015 52.144 52.037 0.153 0.000 0.811 69 A CB 2.064 21.276 19.000 0.352 0.000 1.313 69 A HN 1.470 nan 8.150 nan 0.000 0.454 70 S N -0.921 114.740 115.700 -0.065 0.000 2.707 70 S HA 0.388 4.857 4.470 -0.001 0.000 0.270 70 S C -1.367 173.214 174.600 -0.031 0.000 1.031 70 S CA -0.647 57.332 58.200 -0.367 0.000 0.866 70 S CB -0.136 62.902 63.200 -0.270 0.000 1.114 70 S HN 1.663 nan 8.310 nan 0.000 0.465 71 Y N 3.247 123.372 120.300 -0.291 0.000 2.335 71 Y HA 0.426 4.975 4.550 -0.001 0.000 0.331 71 Y C 0.904 176.705 175.900 -0.166 0.000 1.094 71 Y CA 0.017 57.892 58.100 -0.374 0.000 1.253 71 Y CB 0.853 39.161 38.460 -0.254 0.000 1.203 71 Y HN 0.921 nan 8.280 nan 0.000 0.508 72 Q N 5.148 124.291 119.800 -1.096 0.000 2.394 72 Q HA 0.044 4.383 4.340 -0.001 0.000 0.303 72 Q C -0.198 175.638 176.000 -0.274 0.000 1.117 72 Q CA -0.054 55.213 55.803 -0.893 0.000 0.966 72 Q CB 0.311 28.420 28.738 -1.048 0.000 1.275 72 Q HN 0.782 nan 8.270 nan 0.000 0.429 73 R N 0.385 120.731 120.500 -0.256 0.000 3.651 73 R HA -0.136 4.203 4.340 -0.001 0.000 0.292 73 R C -0.516 175.696 176.300 -0.147 0.000 1.161 73 R CA 0.987 56.974 56.100 -0.189 0.000 0.787 73 R CB -2.936 27.278 30.300 -0.144 0.000 1.249 73 R HN 0.758 nan 8.270 nan 0.000 0.476 74 S N -0.936 114.710 115.700 -0.090 0.000 2.650 74 S HA 0.388 4.857 4.470 -0.001 0.000 0.240 74 S C 1.170 175.778 174.600 0.013 0.000 1.007 74 S CA 0.414 58.573 58.200 -0.069 0.000 0.984 74 S CB 1.472 64.699 63.200 0.044 0.000 0.910 74 S HN 0.807 nan 8.310 nan 0.000 0.509 75 G N 1.173 110.006 108.800 0.056 0.000 2.159 75 G HA2 -0.230 3.729 3.960 -0.001 0.000 0.170 75 G HA3 -0.230 3.729 3.960 -0.001 0.000 0.170 75 G C 0.693 175.734 174.900 0.235 0.000 1.007 75 G CA 0.262 45.560 45.100 0.329 0.000 0.672 75 G HN 0.396 nan 8.290 nan 0.000 0.507 76 T N 0.931 115.554 114.554 0.114 0.000 2.652 76 T HA -0.146 4.204 4.350 -0.001 0.000 0.267 76 T C 2.534 177.271 174.700 0.063 0.000 1.039 76 T CA 2.382 64.525 62.100 0.072 0.000 1.153 76 T CB -0.588 68.315 68.868 0.058 0.000 0.863 76 T HN 0.409 nan 8.240 nan 0.000 0.428 77 T N 2.424 117.042 114.554 0.107 0.000 2.665 77 T HA -0.095 4.254 4.350 -0.001 0.000 0.268 77 T C 2.097 176.933 174.700 0.227 0.000 1.035 77 T CA 1.442 63.647 62.100 0.174 0.000 1.151 77 T CB -0.476 68.582 68.868 0.316 0.000 0.862 77 T HN 0.314 nan 8.240 nan 0.000 0.438 78 M N 0.858 120.555 119.600 0.162 0.000 2.080 78 M HA -0.121 4.358 4.480 -0.001 0.000 0.260 78 M C 2.642 178.901 176.300 -0.068 0.000 1.068 78 M CA 1.583 56.817 55.300 -0.110 0.000 1.109 78 M CB -0.891 31.525 32.600 -0.306 0.000 1.342 78 M HN 0.203 nan 8.290 nan 0.000 0.405 79 T N 0.060 114.646 114.554 0.053 0.000 2.746 79 T HA -0.178 4.171 4.350 -0.001 0.000 0.267 79 T C 1.799 176.586 174.700 0.145 0.000 1.039 79 T CA 1.283 63.472 62.100 0.149 0.000 1.142 79 T CB -0.290 68.718 68.868 0.233 0.000 0.866 79 T HN 0.459 nan 8.240 nan 0.000 0.444 80 Q N 0.416 120.242 119.800 0.044 0.000 2.061 80 Q HA -0.190 4.150 4.340 -0.001 0.000 0.204 80 Q C 2.469 178.572 176.000 0.172 0.000 0.984 80 Q CA 1.664 57.417 55.803 -0.083 0.000 0.846 80 Q CB -0.178 28.196 28.738 -0.606 0.000 0.902 80 Q HN 0.461 nan 8.270 nan 0.000 0.421 81 E N 0.887 121.188 120.200 0.169 0.000 2.051 81 E HA -0.165 4.184 4.350 -0.001 0.000 0.192 81 E C 1.833 178.589 176.600 0.261 0.000 0.991 81 E CA 1.063 57.620 56.400 0.260 0.000 0.799 81 E CB -0.262 29.674 29.700 0.394 0.000 0.748 81 E HN 0.270 nan 8.360 nan 0.000 0.449 82 L N -0.379 120.955 121.223 0.184 0.000 1.989 82 L HA -0.207 4.132 4.340 -0.001 0.000 0.211 82 L C 2.493 179.492 176.870 0.215 0.000 1.071 82 L CA 1.271 56.205 54.840 0.158 0.000 0.749 82 L CB -0.593 41.525 42.059 0.099 0.000 0.890 82 L HN 0.125 nan 8.230 nan 0.000 0.431 83 V N -1.413 118.679 119.914 0.296 0.000 2.332 83 V HA -0.322 3.798 4.120 -0.001 0.000 0.248 83 V C 2.037 178.382 176.094 0.418 0.000 1.055 83 V CA 2.094 64.621 62.300 0.379 0.000 1.038 83 V CB -0.609 31.511 31.823 0.495 0.000 0.651 83 V HN 0.577 nan 8.190 nan 0.000 0.450 84 W N 0.038 121.459 121.300 0.201 0.000 2.407 84 W HA -0.080 4.580 4.660 -0.001 0.000 0.305 84 W C 2.243 178.716 176.519 -0.076 0.000 1.196 84 W CA 1.353 58.650 57.345 -0.080 0.000 1.311 84 W CB -0.155 29.162 29.460 -0.239 0.000 1.135 84 W HN 0.116 nan 8.180 nan 0.000 0.514 85 L N -0.023 121.336 121.223 0.226 0.000 2.083 85 L HA -0.251 4.088 4.340 -0.001 0.000 0.209 85 L C 2.292 179.087 176.870 -0.124 0.000 1.083 85 L CA 1.334 56.150 54.840 -0.039 0.000 0.752 85 L CB -0.722 41.209 42.059 -0.213 0.000 0.899 85 L HN 0.015 nan 8.230 nan 0.000 0.433 86 I N -0.761 119.799 120.570 -0.018 0.000 2.252 86 I HA -0.226 3.943 4.170 -0.001 0.000 0.245 86 I C 2.473 178.567 176.117 -0.039 0.000 1.102 86 I CA 1.007 62.303 61.300 -0.005 0.000 1.385 86 I CB -0.287 37.756 38.000 0.073 0.000 1.064 86 I HN 0.255 nan 8.210 nan 0.000 0.414 87 E N 0.645 120.827 120.200 -0.030 0.000 2.204 87 E HA -0.101 4.248 4.350 -0.001 0.000 0.194 87 E C 0.813 177.295 176.600 -0.196 0.000 0.989 87 E CA 0.775 57.138 56.400 -0.061 0.000 0.824 87 E CB -0.316 29.434 29.700 0.083 0.000 0.756 87 E HN 0.500 nan 8.360 nan 0.000 0.477 88 N N 2.207 120.693 118.700 -0.357 0.000 2.558 88 N HA -0.015 4.725 4.740 -0.001 0.000 0.281 88 N C -0.838 174.520 175.510 -0.254 0.000 1.219 88 N CA 0.030 52.816 53.050 -0.440 0.000 0.942 88 N CB 0.416 38.337 38.487 -0.944 0.000 1.241 88 N HN 0.019 nan 8.380 nan 0.000 0.511 89 D N 1.286 121.588 120.400 -0.164 0.000 2.720 89 D HA -0.217 4.422 4.640 -0.001 0.000 0.229 89 D C 0.623 176.862 176.300 -0.101 0.000 1.198 89 D CA 0.435 54.376 54.000 -0.099 0.000 0.639 89 D CB -1.189 39.569 40.800 -0.069 0.000 1.003 89 D HN 0.482 nan 8.370 nan 0.000 0.411 90 L N -2.194 118.926 121.223 -0.172 0.000 3.858 90 L HA -0.291 4.048 4.340 -0.001 0.000 0.425 90 L C 0.840 177.536 176.870 -0.290 0.000 1.177 90 L CA 0.464 55.120 54.840 -0.307 0.000 0.943 90 L CB -1.432 40.596 42.059 -0.051 0.000 1.861 90 L HN 0.275 nan 8.230 nan 0.000 0.985 91 N N 0.601 119.185 118.700 -0.193 0.000 2.605 91 N HA 0.120 4.859 4.740 -0.001 0.000 0.258 91 N C 0.800 176.298 175.510 -0.020 0.000 1.156 91 N CA -0.019 53.014 53.050 -0.029 0.000 1.008 91 N CB 0.162 38.650 38.487 0.002 0.000 1.354 91 N HN 0.210 nan 8.380 nan 0.000 0.509 92 F N 0.926 120.883 119.950 0.012 0.000 2.333 92 F HA -0.075 4.451 4.527 -0.001 0.000 0.300 92 F C 2.158 177.961 175.800 0.005 0.000 1.083 92 F CA 0.540 58.523 58.000 -0.029 0.000 1.395 92 F CB 0.093 39.036 39.000 -0.096 0.000 1.056 92 F HN 0.394 nan 8.300 nan 0.000 0.529 93 E N 0.679 120.990 120.200 0.185 0.000 2.072 93 E HA -0.103 4.246 4.350 -0.001 0.000 0.191 93 E C 2.260 178.903 176.600 0.073 0.000 0.985 93 E CA 1.238 57.701 56.400 0.105 0.000 0.801 93 E CB -0.424 29.325 29.700 0.082 0.000 0.750 93 E HN 0.205 nan 8.360 nan 0.000 0.452 94 A N 0.346 123.236 122.820 0.117 0.000 2.014 94 A HA 0.067 4.386 4.320 -0.001 0.000 0.218 94 A C 2.245 179.846 177.584 0.029 0.000 1.163 94 A CA 1.457 53.584 52.037 0.150 0.000 0.652 94 A CB -0.585 18.608 19.000 0.321 0.000 0.808 94 A HN 0.291 nan 8.150 nan 0.000 0.449 95 A N -0.129 122.720 122.820 0.048 0.000 2.216 95 A HA -0.036 4.284 4.320 -0.001 0.000 0.214 95 A C 1.828 179.292 177.584 -0.201 0.000 1.160 95 A CA 1.218 53.146 52.037 -0.180 0.000 0.725 95 A CB -0.360 18.630 19.000 -0.016 0.000 0.784 95 A HN 0.538 nan 8.150 nan 0.000 0.472 96 K N 0.578 120.903 120.400 -0.124 0.000 2.486 96 K HA -0.019 4.300 4.320 -0.001 0.000 0.194 96 K C 0.500 176.935 176.600 -0.276 0.000 1.033 96 K CA 0.798 56.994 56.287 -0.153 0.000 1.004 96 K CB -0.250 32.192 32.500 -0.096 0.000 0.798 96 K HN 0.660 nan 8.250 nan 0.000 0.495 97 T N -1.189 113.187 114.554 -0.297 0.000 2.918 97 T HA 0.067 4.416 4.350 -0.001 0.000 0.302 97 T C 0.211 174.713 174.700 -0.330 0.000 1.045 97 T CA -0.620 61.288 62.100 -0.319 0.000 1.114 97 T CB 0.201 68.922 68.868 -0.245 0.000 0.965 97 T HN 0.020 nan 8.240 nan 0.000 0.540 98 Y N 2.132 122.307 120.300 -0.208 0.000 2.904 98 Y HA -0.046 4.503 4.550 -0.001 0.000 0.336 98 Y C 1.878 177.626 175.900 -0.253 0.000 1.263 98 Y CA -0.526 57.437 58.100 -0.228 0.000 1.547 98 Y CB 0.342 38.678 38.460 -0.207 0.000 1.272 98 Y HN 0.702 nan 8.280 nan 0.000 0.596 99 M N 2.451 122.009 119.600 -0.070 0.000 2.149 99 M HA -0.221 4.258 4.480 -0.001 0.000 0.261 99 M C 2.158 178.424 176.300 -0.057 0.000 1.064 99 M CA 2.199 57.422 55.300 -0.128 0.000 1.102 99 M CB -0.542 31.967 32.600 -0.152 0.000 1.369 99 M HN 0.688 nan 8.290 nan 0.000 0.408 100 S N -0.773 114.885 115.700 -0.071 0.000 2.442 100 S HA -0.095 4.375 4.470 -0.001 0.000 0.236 100 S C 1.607 176.204 174.600 -0.005 0.000 1.007 100 S CA 1.081 59.253 58.200 -0.046 0.000 0.965 100 S CB -0.646 62.473 63.200 -0.134 0.000 0.773 100 S HN 0.478 nan 8.310 nan 0.000 0.504 101 L N 0.742 121.956 121.223 -0.015 0.000 2.416 101 L HA 0.370 4.709 4.340 -0.001 0.000 0.216 101 L C 2.602 179.467 176.870 -0.009 0.000 1.098 101 L CA 0.872 55.706 54.840 -0.010 0.000 0.840 101 L CB -0.480 41.577 42.059 -0.005 0.000 0.981 101 L HN 0.210 nan 8.230 nan 0.000 0.462 102 R N -2.048 118.410 120.500 -0.070 0.000 2.161 102 R HA 0.063 4.402 4.340 -0.001 0.000 0.213 102 R C -0.278 175.999 176.300 -0.039 0.000 1.055 102 R CA 0.521 56.521 56.100 -0.167 0.000 0.996 102 R CB 0.214 30.129 30.300 -0.641 0.000 0.901 102 R HN 0.122 nan 8.270 nan 0.000 0.456 103 Y N -0.443 119.851 120.300 -0.010 0.000 2.524 103 Y HA 0.424 4.973 4.550 -0.001 0.000 0.344 103 Y C -0.053 175.923 175.900 0.127 0.000 1.012 103 Y CA -1.012 57.149 58.100 0.101 0.000 1.068 103 Y CB 1.576 40.076 38.460 0.067 0.000 1.249 103 Y HN -0.201 nan 8.280 nan 0.000 0.468 104 I N 2.837 123.584 120.570 0.295 0.000 2.321 104 I HA 0.139 4.309 4.170 -0.001 0.000 0.291 104 I C -0.885 175.433 176.117 0.336 0.000 0.998 104 I CA -0.702 60.765 61.300 0.278 0.000 1.227 104 I CB 1.002 39.111 38.000 0.181 0.000 1.368 104 I HN 0.603 nan 8.210 nan 0.000 0.466 105 Y N 7.337 127.763 120.300 0.210 0.000 2.600 105 Y HA 0.036 4.585 4.550 -0.001 0.000 0.351 105 Y C 1.045 177.068 175.900 0.205 0.000 1.042 105 Y CA -0.827 57.381 58.100 0.180 0.000 1.333 105 Y CB 0.936 39.510 38.460 0.189 0.000 1.172 105 Y HN 0.632 nan 8.280 nan 0.000 0.517 106 L N 4.562 126.045 121.223 0.432 0.000 1.997 106 L HA -0.279 4.061 4.340 -0.001 0.000 0.216 106 L C 1.826 178.904 176.870 0.346 0.000 1.074 106 L CA 2.389 57.431 54.840 0.336 0.000 0.763 106 L CB -0.354 41.913 42.059 0.346 0.000 0.890 106 L HN 0.757 nan 8.230 nan 0.000 0.434 107 D N -2.436 118.096 120.400 0.220 0.000 2.363 107 D HA 0.070 4.710 4.640 -0.001 0.000 0.214 107 D C 1.919 177.919 176.300 -0.501 0.000 1.093 107 D CA 0.699 54.716 54.000 0.029 0.000 0.837 107 D CB -0.445 40.447 40.800 0.154 0.000 0.948 107 D HN 0.382 nan 8.370 nan 0.000 0.507 108 G N 1.593 109.780 108.800 -1.023 0.000 2.442 108 G HA2 -0.276 3.683 3.960 -0.001 0.000 0.219 108 G HA3 -0.276 3.683 3.960 -0.001 0.000 0.219 108 G C 1.365 176.035 174.900 -0.385 0.000 1.141 108 G CA 0.966 45.395 45.100 -1.118 0.000 0.763 108 G HN 0.418 nan 8.290 nan 0.000 0.554 109 F N 1.546 121.377 119.950 -0.199 0.000 2.154 109 F HA -0.182 4.344 4.527 -0.001 0.000 0.301 109 F C 2.621 178.411 175.800 -0.016 0.000 1.087 109 F CA 1.644 59.591 58.000 -0.089 0.000 1.274 109 F CB -0.705 38.235 39.000 -0.100 0.000 1.009 109 F HN 0.255 nan 8.300 nan 0.000 0.485 110 M N 0.926 119.847 119.600 -1.130 0.000 2.260 110 M HA -0.203 4.276 4.480 -0.001 0.000 0.261 110 M C 2.174 178.340 176.300 -0.224 0.000 1.066 110 M CA 1.996 56.939 55.300 -0.594 0.000 1.082 110 M CB -1.051 31.283 32.600 -0.443 0.000 1.388 110 M HN 0.433 nan 8.290 nan 0.000 0.419 111 I N -0.296 120.111 120.570 -0.270 0.000 2.916 111 I HA -0.118 4.051 4.170 -0.001 0.000 0.267 111 I C -0.089 175.892 176.117 -0.226 0.000 1.263 111 I CA 0.493 61.477 61.300 -0.526 0.000 1.471 111 I CB 0.148 37.948 38.000 -0.333 0.000 1.089 111 I HN 0.401 nan 8.210 nan 0.000 0.468 112 Y N 1.056 121.200 120.300 -0.260 0.000 2.341 112 Y HA 0.401 4.950 4.550 -0.001 0.000 0.338 112 Y C -0.938 174.895 175.900 -0.112 0.000 0.965 112 Y CA -1.712 56.217 58.100 -0.285 0.000 1.108 112 Y CB 0.888 39.153 38.460 -0.326 0.000 1.180 112 Y HN -0.037 nan 8.280 nan 0.000 0.458 113 D N 8.372 128.471 120.400 -0.502 0.000 2.461 113 D HA 0.369 5.009 4.640 -0.001 0.000 0.240 113 D C -2.257 173.641 176.300 -0.670 0.000 1.094 113 D CA -2.633 51.118 54.000 -0.415 0.000 0.868 113 D CB 2.059 42.784 40.800 -0.125 0.000 1.062 113 D HN 0.308 nan 8.370 nan 0.000 0.530 114 P HA -0.155 nan 4.420 nan 0.000 0.218 114 P C 0.929 178.111 177.300 -0.196 0.000 1.146 114 P CA 0.857 63.620 63.100 -0.562 0.000 0.813 114 P CB 0.291 31.820 31.700 -0.285 0.000 0.778 115 E N -0.216 119.885 120.200 -0.165 0.000 2.472 115 E HA -0.131 4.218 4.350 -0.001 0.000 0.200 115 E C 0.767 177.323 176.600 -0.075 0.000 1.046 115 E CA 0.729 57.076 56.400 -0.090 0.000 0.871 115 E CB -0.131 29.520 29.700 -0.082 0.000 0.806 115 E HN 0.207 nan 8.360 nan 0.000 0.533 116 K N -0.191 120.167 120.400 -0.071 0.000 2.564 116 K HA 0.060 4.379 4.320 -0.001 0.000 0.205 116 K C 1.210 177.804 176.600 -0.010 0.000 1.053 116 K CA -0.178 56.039 56.287 -0.118 0.000 1.072 116 K CB 0.518 32.850 32.500 -0.280 0.000 0.822 116 K HN 0.050 nan 8.250 nan 0.000 0.497 117 Q N 1.707 121.614 119.800 0.179 0.000 2.133 117 Q HA -0.273 4.066 4.340 -0.001 0.000 0.208 117 Q C 0.863 177.021 176.000 0.264 0.000 0.991 117 Q CA 2.035 58.068 55.803 0.384 0.000 0.867 117 Q CB 0.157 29.056 28.738 0.268 0.000 0.911 117 Q HN 0.234 nan 8.270 nan 0.000 0.417 118 E N 0.373 120.631 120.200 0.097 0.000 2.204 118 E HA -0.168 4.181 4.350 -0.001 0.000 0.195 118 E C 1.583 178.175 176.600 -0.012 0.000 0.990 118 E CA 1.430 57.858 56.400 0.047 0.000 0.821 118 E CB 0.073 29.776 29.700 0.005 0.000 0.750 118 E HN 0.521 nan 8.360 nan 0.000 0.477 119 E N -0.771 119.354 120.200 -0.125 0.000 2.216 119 E HA -0.110 4.239 4.350 -0.001 0.000 0.192 119 E C 1.345 177.774 176.600 -0.285 0.000 0.988 119 E CA 0.473 56.718 56.400 -0.258 0.000 0.834 119 E CB -0.082 29.367 29.700 -0.419 0.000 0.772 119 E HN 0.424 nan 8.360 nan 0.000 0.479 120 Y N 1.877 122.169 120.300 -0.014 0.000 2.224 120 Y HA -0.186 4.363 4.550 -0.002 0.000 0.289 120 Y C 2.128 178.054 175.900 0.043 0.000 1.146 120 Y CA 1.376 59.483 58.100 0.012 0.000 1.182 120 Y CB -0.302 38.221 38.460 0.105 0.000 0.983 120 Y HN 0.202 nan 8.280 nan 0.000 0.524 121 N N -0.826 117.969 118.700 0.158 0.000 2.494 121 N HA -0.127 4.613 4.740 -0.001 0.000 0.182 121 N C 0.718 176.189 175.510 -0.065 0.000 1.076 121 N CA 1.272 54.316 53.050 -0.009 0.000 0.908 121 N CB -0.428 37.991 38.487 -0.114 0.000 0.967 121 N HN 0.254 nan 8.380 nan 0.000 0.449 122 D N 0.949 121.320 120.400 -0.048 0.000 2.269 122 D HA -0.065 4.574 4.640 -0.001 0.000 0.208 122 D C 1.741 177.996 176.300 -0.074 0.000 0.963 122 D CA 0.735 54.693 54.000 -0.069 0.000 0.864 122 D CB -0.037 40.721 40.800 -0.070 0.000 0.936 122 D HN 0.647 nan 8.370 nan 0.000 0.505 123 I N -1.676 118.863 120.570 -0.051 0.000 3.444 123 I HA 0.063 4.233 4.170 -0.001 0.000 0.287 123 I C 0.250 176.208 176.117 -0.264 0.000 1.302 123 I CA 0.068 61.343 61.300 -0.041 0.000 1.368 123 I CB -0.177 37.906 38.000 0.140 0.000 1.048 123 I HN -0.237 nan 8.210 nan 0.000 0.487 124 L N 1.329 122.359 121.223 -0.322 0.000 2.357 124 L HA 0.383 4.722 4.340 -0.001 0.000 0.273 124 L C -1.282 175.364 176.870 -0.373 0.000 1.080 124 L CA -1.732 52.776 54.840 -0.553 0.000 0.803 124 L CB 0.450 42.290 42.059 -0.366 0.000 1.174 124 L HN -0.172 nan 8.230 nan 0.000 0.443 125 P HA -0.076 nan 4.420 nan 0.000 0.215 125 P C -0.266 176.965 177.300 -0.115 0.000 1.157 125 P CA 1.264 64.269 63.100 -0.159 0.000 0.863 125 P CB 0.274 31.933 31.700 -0.068 0.000 0.787 126 N N -1.576 117.051 118.700 -0.121 0.000 2.690 126 N HA 0.173 4.912 4.740 -0.001 0.000 0.255 126 N C -2.332 173.108 175.510 -0.116 0.000 1.195 126 N CA -1.131 51.863 53.050 -0.092 0.000 0.790 126 N CB 1.449 39.902 38.487 -0.057 0.000 1.216 126 N HN -0.018 nan 8.380 nan 0.000 0.528 127 P HA -0.096 nan 4.420 nan 0.000 0.218 127 P C 1.227 178.441 177.300 -0.143 0.000 1.148 127 P CA 1.406 64.410 63.100 -0.161 0.000 0.822 127 P CB 0.422 32.039 31.700 -0.138 0.000 0.784 128 E N -1.102 119.039 120.200 -0.099 0.000 2.511 128 E HA -0.010 4.339 4.350 -0.001 0.000 0.196 128 E C 1.437 177.995 176.600 -0.070 0.000 1.066 128 E CA 1.128 57.481 56.400 -0.077 0.000 0.871 128 E CB -1.774 27.893 29.700 -0.055 0.000 0.863 128 E HN 0.474 nan 8.360 nan 0.000 0.520 129 N N 0.005 118.658 118.700 -0.079 0.000 2.203 129 N HA 0.375 5.114 4.740 -0.001 0.000 0.207 129 N C 0.778 176.245 175.510 -0.071 0.000 1.130 129 N CA -0.224 52.791 53.050 -0.059 0.000 0.861 129 N CB -0.062 38.398 38.487 -0.045 0.000 1.005 129 N HN 0.377 nan 8.380 nan 0.000 0.507 130 L N 1.081 122.234 121.223 -0.117 0.000 2.380 130 L HA 0.188 4.528 4.340 -0.001 0.000 0.273 130 L C -0.060 176.761 176.870 -0.081 0.000 1.138 130 L CA -0.539 54.212 54.840 -0.148 0.000 0.832 130 L CB 1.194 43.055 42.059 -0.330 0.000 1.124 130 L HN 0.337 nan 8.230 nan 0.000 0.454 131 D N 4.520 124.900 120.400 -0.034 0.000 2.435 131 D HA 0.008 4.648 4.640 -0.001 0.000 0.230 131 D C 1.067 177.388 176.300 0.036 0.000 1.215 131 D CA -0.369 53.632 54.000 0.002 0.000 0.947 131 D CB 0.881 41.691 40.800 0.016 0.000 1.048 131 D HN 0.428 nan 8.370 nan 0.000 0.512 132 M N 2.132 121.747 119.600 0.024 0.000 2.144 132 M HA -0.180 4.299 4.480 -0.001 0.000 0.260 132 M C 1.792 178.146 176.300 0.090 0.000 1.067 132 M CA 1.289 56.635 55.300 0.076 0.000 1.095 132 M CB -0.799 31.825 32.600 0.039 0.000 1.365 132 M HN 0.538 nan 8.290 nan 0.000 0.406 133 E N 0.213 120.441 120.200 0.046 0.000 2.051 133 E HA -0.194 4.156 4.350 -0.001 0.000 0.192 133 E C 2.157 178.768 176.600 0.018 0.000 0.991 133 E CA 1.201 57.618 56.400 0.028 0.000 0.799 133 E CB 0.126 29.835 29.700 0.016 0.000 0.748 133 E HN 0.478 nan 8.360 nan 0.000 0.449 134 R N -0.720 119.793 120.500 0.021 0.000 2.090 134 R HA -0.137 4.202 4.340 -0.001 0.000 0.228 134 R C 2.411 178.694 176.300 -0.029 0.000 1.110 134 R CA 1.253 57.348 56.100 -0.009 0.000 0.973 134 R CB -0.524 29.775 30.300 -0.002 0.000 0.869 134 R HN 0.305 nan 8.270 nan 0.000 0.440 135 Y N 1.868 122.106 120.300 -0.103 0.000 2.097 135 Y HA -0.212 4.338 4.550 -0.000 0.000 0.282 135 Y C 1.944 177.760 175.900 -0.140 0.000 1.152 135 Y CA 1.557 59.577 58.100 -0.133 0.000 1.136 135 Y CB -0.330 38.073 38.460 -0.095 0.000 0.975 135 Y HN -0.071 nan 8.280 nan 0.000 0.498 136 L N -0.680 120.476 121.223 -0.112 0.000 2.141 136 L HA -0.110 4.229 4.340 -0.001 0.000 0.209 136 L C 2.692 179.448 176.870 -0.189 0.000 1.094 136 L CA 1.102 55.834 54.840 -0.179 0.000 0.763 136 L CB -1.080 40.969 42.059 -0.016 0.000 0.908 136 L HN 0.395 nan 8.230 nan 0.000 0.437 137 G N -0.026 108.695 108.800 -0.132 0.000 2.432 137 G HA2 -0.251 3.709 3.960 -0.001 0.000 0.219 137 G HA3 -0.251 3.709 3.960 -0.001 0.000 0.219 137 G C 1.558 176.372 174.900 -0.143 0.000 1.135 137 G CA 0.467 45.506 45.100 -0.102 0.000 0.767 137 G HN 0.180 nan 8.290 nan 0.000 0.550 138 L N 0.457 121.529 121.223 -0.253 0.000 2.044 138 L HA 0.176 4.515 4.340 -0.001 0.000 0.205 138 L C 2.752 179.402 176.870 -0.367 0.000 1.075 138 L CA 1.213 55.867 54.840 -0.310 0.000 0.747 138 L CB -0.446 41.340 42.059 -0.455 0.000 0.903 138 L HN 0.191 nan 8.230 nan 0.000 0.435 139 L N -0.699 120.186 121.223 -0.563 0.000 2.079 139 L HA -0.240 4.099 4.340 -0.001 0.000 0.210 139 L C 2.521 179.183 176.870 -0.347 0.000 1.081 139 L CA 1.742 56.130 54.840 -0.753 0.000 0.752 139 L CB -0.671 40.937 42.059 -0.750 0.000 0.896 139 L HN 0.423 nan 8.230 nan 0.000 0.433 140 E N -0.540 119.562 120.200 -0.164 0.000 2.150 140 E HA -0.260 4.089 4.350 -0.001 0.000 0.193 140 E C 2.155 178.766 176.600 0.019 0.000 0.985 140 E CA 1.025 57.407 56.400 -0.030 0.000 0.814 140 E CB -0.052 29.640 29.700 -0.013 0.000 0.752 140 E HN 0.445 nan 8.360 nan 0.000 0.466 141 Y N 0.777 121.014 120.300 -0.106 0.000 2.184 141 Y HA -0.100 4.449 4.550 -0.001 0.000 0.290 141 Y C 2.362 178.246 175.900 -0.028 0.000 1.129 141 Y CA 1.765 59.830 58.100 -0.059 0.000 1.144 141 Y CB -0.238 38.185 38.460 -0.063 0.000 0.995 141 Y HN -0.027 nan 8.280 nan 0.000 0.513 142 S N -0.531 115.174 115.700 0.008 0.000 2.465 142 S HA -0.172 4.297 4.470 -0.001 0.000 0.241 142 S C 1.985 176.661 174.600 0.127 0.000 1.000 142 S CA 1.248 59.456 58.200 0.014 0.000 0.964 142 S CB -0.385 62.754 63.200 -0.102 0.000 0.763 142 S HN 0.455 nan 8.310 nan 0.000 0.512 143 S N 0.939 116.702 115.700 0.105 0.000 2.453 143 S HA 0.073 4.542 4.470 -0.001 0.000 0.231 143 S C 0.749 175.321 174.600 -0.046 0.000 1.005 143 S CA 0.450 58.718 58.200 0.113 0.000 0.949 143 S CB 0.048 63.312 63.200 0.106 0.000 0.774 143 S HN 0.476 nan 8.310 nan 0.000 0.510 144 R N 2.062 122.468 120.500 -0.157 0.000 2.347 144 R HA 0.260 4.599 4.340 -0.001 0.000 0.304 144 R C -2.868 173.201 176.300 -0.385 0.000 1.072 144 R CA -1.713 54.229 56.100 -0.264 0.000 0.980 144 R CB -0.011 30.086 30.300 -0.339 0.000 0.986 144 R HN 0.071 nan 8.270 nan 0.000 0.448 145 P HA -0.041 nan 4.420 nan 0.000 0.268 145 P C 0.732 177.623 177.300 -0.681 0.000 1.204 145 P CA 0.231 62.743 63.100 -0.979 0.000 0.768 145 P CB 0.899 32.191 31.700 -0.679 0.000 0.842 146 G N 2.284 110.649 108.800 -0.724 0.000 2.442 146 G HA2 -0.291 3.668 3.960 -0.001 0.000 0.219 146 G HA3 -0.291 3.668 3.960 -0.001 0.000 0.219 146 G C 1.580 176.431 174.900 -0.082 0.000 1.141 146 G CA 1.117 46.154 45.100 -0.106 0.000 0.763 146 G HN 0.571 nan 8.290 nan 0.000 0.554 147 S N 1.339 116.957 115.700 -0.136 0.000 2.383 147 S HA -0.187 4.282 4.470 -0.001 0.000 0.229 147 S C 2.500 177.057 174.600 -0.071 0.000 1.030 147 S CA 1.982 60.146 58.200 -0.059 0.000 1.002 147 S CB -0.665 62.493 63.200 -0.070 0.000 0.829 147 S HN 0.623 nan 8.310 nan 0.000 0.467 148 S N 2.368 117.988 115.700 -0.134 0.000 2.406 148 S HA 0.125 4.594 4.470 -0.001 0.000 0.228 148 S C 1.885 176.443 174.600 -0.070 0.000 1.020 148 S CA 0.764 58.901 58.200 -0.104 0.000 0.965 148 S CB -0.892 62.224 63.200 -0.139 0.000 0.798 148 S HN 0.496 nan 8.310 nan 0.000 0.488 149 L N 0.808 121.982 121.223 -0.081 0.000 2.017 149 L HA -0.069 4.270 4.340 -0.001 0.000 0.208 149 L C 2.680 179.562 176.870 0.021 0.000 1.073 149 L CA 1.304 56.127 54.840 -0.028 0.000 0.745 149 L CB -0.676 41.370 42.059 -0.022 0.000 0.894 149 L HN 0.312 nan 8.230 nan 0.000 0.432 150 L N -0.425 120.811 121.223 0.023 0.000 1.994 150 L HA -0.185 4.154 4.340 -0.001 0.000 0.208 150 L C 2.827 179.713 176.870 0.027 0.000 1.071 150 L CA 1.278 56.139 54.840 0.035 0.000 0.745 150 L CB -0.772 41.316 42.059 0.050 0.000 0.892 150 L HN 0.238 nan 8.230 nan 0.000 0.431 151 A N -0.149 122.681 122.820 0.017 0.000 2.131 151 A HA -0.132 4.187 4.320 -0.001 0.000 0.220 151 A C 2.427 180.018 177.584 0.011 0.000 1.158 151 A CA 1.550 53.594 52.037 0.013 0.000 0.665 151 A CB -0.557 18.444 19.000 0.003 0.000 0.795 151 A HN 0.453 nan 8.150 nan 0.000 0.460 152 A N -0.435 122.392 122.820 0.012 0.000 1.968 152 A HA 0.219 4.538 4.320 -0.001 0.000 0.217 152 A C 1.111 178.712 177.584 0.027 0.000 1.169 152 A CA 0.750 52.797 52.037 0.017 0.000 0.638 152 A CB -0.697 18.315 19.000 0.020 0.000 0.812 152 A HN 0.331 nan 8.150 nan 0.000 0.446 153 V N 3.390 123.325 119.914 0.034 0.000 2.493 153 V HA 0.086 4.205 4.120 -0.001 0.000 0.292 153 V C -1.868 174.242 176.094 0.027 0.000 1.016 153 V CA -1.077 61.245 62.300 0.038 0.000 1.097 153 V CB 0.075 31.923 31.823 0.042 0.000 0.947 153 V HN 0.400 nan 8.190 nan 0.000 0.479 154 P HA 0.129 nan 4.420 nan 0.000 0.267 154 P C -2.263 175.045 177.300 0.014 0.000 1.200 154 P CA -1.403 61.708 63.100 0.019 0.000 0.772 154 P CB 0.375 32.087 31.700 0.021 0.000 0.855 155 P HA -0.166 nan 4.420 nan 0.000 0.217 155 P C 1.332 178.630 177.300 -0.004 0.000 1.151 155 P CA 2.094 65.194 63.100 0.001 0.000 0.849 155 P CB -0.566 31.134 31.700 0.000 0.000 0.787 156 T N -4.065 110.489 114.554 -0.000 0.000 3.160 156 T HA 0.014 4.363 4.350 -0.001 0.000 0.257 156 T C 0.509 175.209 174.700 0.000 0.000 1.147 156 T CA 0.068 62.166 62.100 -0.003 0.000 1.064 156 T CB -0.446 68.422 68.868 0.000 0.000 0.949 156 T HN 0.156 nan 8.240 nan 0.000 0.526 157 E N 1.442 121.647 120.200 0.007 0.000 2.145 157 E HA 0.290 4.639 4.350 -0.001 0.000 0.270 157 E C -0.513 176.090 176.600 0.004 0.000 0.906 157 E CA -0.805 55.608 56.400 0.022 0.000 0.761 157 E CB 1.008 30.736 29.700 0.047 0.000 1.116 157 E HN 0.190 nan 8.360 nan 0.000 0.408 158 K N 4.082 124.473 120.400 -0.014 0.000 2.448 158 K HA 0.067 4.386 4.320 -0.001 0.000 0.278 158 K C -0.430 176.106 176.600 -0.106 0.000 1.009 158 K CA 0.031 56.251 56.287 -0.111 0.000 0.995 158 K CB 0.561 32.936 32.500 -0.208 0.000 0.917 158 K HN 0.483 nan 8.250 nan 0.000 0.481 159 R N 4.009 124.401 120.500 -0.180 0.000 2.202 159 R HA 0.192 4.531 4.340 -0.001 0.000 0.334 159 R C -0.878 175.233 176.300 -0.316 0.000 1.036 159 R CA -0.379 55.637 56.100 -0.139 0.000 0.878 159 R CB 0.484 30.732 30.300 -0.087 0.000 1.067 159 R HN 0.380 nan 8.270 nan 0.000 0.457 160 F N 2.577 122.390 119.950 -0.228 0.000 2.361 160 F HA 0.256 4.783 4.527 -0.001 0.000 0.364 160 F C 0.176 175.798 175.800 -0.297 0.000 1.120 160 F CA -0.720 57.030 58.000 -0.417 0.000 1.102 160 F CB 1.452 39.862 39.000 -0.982 0.000 1.183 160 F HN 0.091 nan 8.300 nan 0.000 0.476 161 V N 4.241 124.082 119.914 -0.123 0.000 2.435 161 V HA 0.386 4.505 4.120 -0.001 0.000 0.290 161 V C -0.206 175.959 176.094 0.118 0.000 1.030 161 V CA -1.153 61.032 62.300 -0.191 0.000 0.881 161 V CB 1.678 32.826 31.823 -1.126 0.000 0.983 161 V HN 0.607 nan 8.190 nan 0.000 0.445 162 K N 2.705 123.234 120.400 0.215 0.000 2.221 162 K HA 0.737 5.056 4.320 -0.001 0.000 0.258 162 K C -0.874 175.785 176.600 0.097 0.000 0.944 162 K CA -0.188 56.156 56.287 0.095 0.000 0.823 162 K CB 1.891 34.347 32.500 -0.073 0.000 1.113 162 K HN 0.791 nan 8.250 nan 0.000 0.431 163 T N 1.794 116.354 114.554 0.011 0.000 2.885 163 T HA 0.281 4.630 4.350 -0.001 0.000 0.322 163 T C -0.854 173.809 174.700 -0.063 0.000 1.387 163 T CA -0.601 61.565 62.100 0.110 0.000 1.041 163 T CB 0.891 69.957 68.868 0.331 0.000 1.287 163 T HN 0.724 nan 8.240 nan 0.000 0.491 164 H N 2.929 122.172 119.070 0.288 0.000 2.592 164 H HA 0.393 4.949 4.556 -0.001 0.000 0.279 164 H C 0.205 175.710 175.328 0.295 0.000 1.089 164 H CA -0.060 56.104 56.048 0.194 0.000 1.150 164 H CB 0.315 30.115 29.762 0.063 0.000 1.575 164 H HN 0.317 nan 8.280 nan 0.000 0.547 165 L N 4.016 125.426 121.223 0.313 0.000 2.380 165 L HA 0.194 4.534 4.340 -0.001 0.000 0.273 165 L C -1.795 175.082 176.870 0.012 0.000 1.138 165 L CA -1.667 53.265 54.840 0.153 0.000 0.832 165 L CB 0.819 42.975 42.059 0.161 0.000 1.124 165 L HN -0.039 nan 8.230 nan 0.000 0.454 166 P HA 0.066 nan 4.420 nan 0.000 0.274 166 P C 0.812 177.947 177.300 -0.276 0.000 1.246 166 P CA -0.421 62.280 63.100 -0.665 0.000 0.795 166 P CB 1.104 32.147 31.700 -1.095 0.000 1.006 167 L N 1.120 122.225 121.223 -0.197 0.000 2.079 167 L HA -0.206 4.133 4.340 -0.001 0.000 0.210 167 L C 2.536 179.396 176.870 -0.018 0.000 1.081 167 L CA 2.400 57.189 54.840 -0.085 0.000 0.752 167 L CB -1.097 40.912 42.059 -0.083 0.000 0.896 167 L HN 0.479 nan 8.230 nan 0.000 0.433 168 S N -0.522 115.168 115.700 -0.016 0.000 2.537 168 S HA -0.073 4.397 4.470 -0.001 0.000 0.240 168 S C 1.566 176.343 174.600 0.295 0.000 0.981 168 S CA 0.719 59.002 58.200 0.138 0.000 0.948 168 S CB -0.359 62.918 63.200 0.129 0.000 0.759 168 S HN 0.456 nan 8.310 nan 0.000 0.531 169 L N -0.529 120.809 121.223 0.192 0.000 2.664 169 L HA 0.427 4.766 4.340 -0.001 0.000 0.233 169 L C 0.794 177.971 176.870 0.511 0.000 1.113 169 L CA -0.009 55.078 54.840 0.412 0.000 0.896 169 L CB -0.083 42.097 42.059 0.202 0.000 1.163 169 L HN 0.315 nan 8.230 nan 0.000 0.497 170 M N -0.293 119.466 119.600 0.263 0.000 2.753 170 M HA 0.414 4.894 4.480 -0.001 0.000 0.299 170 M C -2.328 173.911 176.300 -0.102 0.000 1.219 170 M CA -1.871 53.510 55.300 0.135 0.000 0.900 170 M CB 0.956 33.594 32.600 0.063 0.000 1.628 170 M HN -0.358 nan 8.290 nan 0.000 0.502 171 P HA 0.004 nan 4.420 nan 0.000 0.260 171 P C -2.435 174.704 177.300 -0.268 0.000 1.172 171 P CA -0.329 62.576 63.100 -0.326 0.000 0.760 171 P CB -0.533 31.065 31.700 -0.171 0.000 0.773 172 P HA -0.021 nan 4.420 nan 0.000 0.271 172 P C -0.002 177.231 177.300 -0.111 0.000 1.218 172 P CA 0.275 63.284 63.100 -0.152 0.000 0.780 172 P CB 0.394 32.030 31.700 -0.107 0.000 0.901 173 N N 0.260 118.914 118.700 -0.076 0.000 2.800 173 N HA -0.183 4.556 4.740 -0.001 0.000 0.250 173 N C 1.224 176.689 175.510 -0.074 0.000 1.078 173 N CA 1.326 54.339 53.050 -0.062 0.000 0.804 173 N CB -1.930 36.527 38.487 -0.050 0.000 1.135 173 N HN 0.624 nan 8.380 nan 0.000 0.565 174 M N -1.816 117.721 119.600 -0.105 0.000 2.267 174 M HA -0.072 4.407 4.480 -0.001 0.000 0.263 174 M C 1.621 177.855 176.300 -0.110 0.000 1.063 174 M CA 1.615 56.839 55.300 -0.127 0.000 1.090 174 M CB -0.421 32.057 32.600 -0.203 0.000 1.392 174 M HN 0.150 nan 8.290 nan 0.000 0.422 175 L N 0.563 121.734 121.223 -0.086 0.000 2.551 175 L HA -0.082 4.257 4.340 -0.001 0.000 0.228 175 L C 1.329 178.184 176.870 -0.026 0.000 1.153 175 L CA 0.344 55.156 54.840 -0.047 0.000 0.851 175 L CB -0.743 41.302 42.059 -0.023 0.000 0.959 175 L HN 0.344 nan 8.230 nan 0.000 0.451 176 D N -0.856 119.524 120.400 -0.034 0.000 2.347 176 D HA -0.059 4.580 4.640 -0.001 0.000 0.215 176 D C 1.772 178.057 176.300 -0.025 0.000 0.976 176 D CA 0.984 54.969 54.000 -0.025 0.000 0.884 176 D CB 0.478 41.262 40.800 -0.026 0.000 0.915 176 D HN 0.253 nan 8.370 nan 0.000 0.526 177 T N -0.573 113.964 114.554 -0.028 0.000 3.058 177 T HA 0.112 4.462 4.350 -0.001 0.000 0.247 177 T C 0.846 175.540 174.700 -0.011 0.000 0.987 177 T CA -0.012 62.076 62.100 -0.020 0.000 1.062 177 T CB 1.015 69.874 68.868 -0.016 0.000 1.048 177 T HN 0.024 nan 8.240 nan 0.000 0.468 178 V N -0.020 119.887 119.914 -0.011 0.000 2.919 178 V HA 0.688 4.807 4.120 -0.001 0.000 0.316 178 V C -1.087 175.032 176.094 0.042 0.000 1.077 178 V CA -1.271 61.047 62.300 0.030 0.000 0.977 178 V CB 1.989 33.859 31.823 0.078 0.000 1.039 178 V HN 0.022 nan 8.190 nan 0.000 0.441 179 K N 2.802 123.259 120.400 0.095 0.000 2.110 179 K HA 0.679 4.998 4.320 -0.001 0.000 0.263 179 K C -0.779 176.018 176.600 0.329 0.000 0.975 179 K CA -0.540 55.849 56.287 0.170 0.000 0.895 179 K CB 1.809 34.302 32.500 -0.012 0.000 1.060 179 K HN 0.871 nan 8.250 nan 0.000 0.448 180 M N 2.505 122.363 119.600 0.430 0.000 2.386 180 M HA 0.287 4.766 4.480 -0.001 0.000 0.293 180 M C -1.803 174.650 176.300 0.255 0.000 1.120 180 M CA -0.880 54.630 55.300 0.350 0.000 0.909 180 M CB 1.905 34.621 32.600 0.194 0.000 1.661 180 M HN 0.290 nan 8.290 nan 0.000 0.452 181 V N 5.188 125.237 119.914 0.225 0.000 2.334 181 V HA 0.350 4.470 4.120 -0.001 0.000 0.281 181 V C -1.296 174.847 176.094 0.082 0.000 1.016 181 V CA -0.496 61.831 62.300 0.045 0.000 0.832 181 V CB 1.142 33.025 31.823 0.101 0.000 0.999 181 V HN 0.775 nan 8.190 nan 0.000 0.439 182 Y N 5.746 125.958 120.300 -0.147 0.000 2.341 182 Y HA 0.623 5.172 4.550 -0.001 0.000 0.337 182 Y C -0.670 174.976 175.900 -0.422 0.000 1.014 182 Y CA -0.841 57.130 58.100 -0.214 0.000 1.111 182 Y CB 1.234 39.549 38.460 -0.243 0.000 1.194 182 Y HN 0.391 nan 8.280 nan 0.000 0.462 183 L N 5.755 126.541 121.223 -0.727 0.000 2.317 183 L HA 0.761 5.100 4.340 -0.001 0.000 0.281 183 L C -0.455 176.042 176.870 -0.622 0.000 1.024 183 L CA -0.540 53.973 54.840 -0.544 0.000 0.810 183 L CB 1.122 43.053 42.059 -0.213 0.000 1.240 183 L HN 0.868 nan 8.230 nan 0.000 0.427 184 A N 4.970 127.563 122.820 -0.378 0.000 2.413 184 A HA 0.914 5.233 4.320 -0.001 0.000 0.307 184 A C -0.726 177.053 177.584 0.324 0.000 1.087 184 A CA -0.664 51.364 52.037 -0.016 0.000 0.750 184 A CB 2.317 21.299 19.000 -0.030 0.000 1.296 184 A HN 0.740 nan 8.150 nan 0.000 0.423 185 R N 0.929 121.759 120.500 0.549 0.000 2.643 185 R HA 0.233 4.572 4.340 -0.001 0.000 0.269 185 R C -1.600 174.990 176.300 0.483 0.000 1.037 185 R CA -0.667 55.752 56.100 0.532 0.000 0.894 185 R CB 1.446 31.895 30.300 0.247 0.000 1.238 185 R HN 0.854 nan 8.270 nan 0.000 0.459 186 D N 4.012 124.584 120.400 0.286 0.000 2.662 186 D HA -0.052 4.587 4.640 -0.001 0.000 0.233 186 D C -1.568 174.581 176.300 -0.251 0.000 1.129 186 D CA -0.747 53.163 54.000 -0.149 0.000 0.851 186 D CB 1.308 42.034 40.800 -0.124 0.000 1.152 186 D HN 0.292 nan 8.370 nan 0.000 0.507 187 P HA -0.150 nan 4.420 nan 0.000 0.216 187 P C 1.203 178.422 177.300 -0.134 0.000 1.150 187 P CA 1.348 64.129 63.100 -0.530 0.000 0.843 187 P CB 0.204 31.537 31.700 -0.611 0.000 0.787 188 R N -0.670 119.646 120.500 -0.308 0.000 2.075 188 R HA -0.095 4.244 4.340 -0.001 0.000 0.232 188 R C 1.841 178.040 176.300 -0.169 0.000 1.126 188 R CA 1.429 57.276 56.100 -0.421 0.000 0.963 188 R CB -0.751 28.657 30.300 -1.486 0.000 0.858 188 R HN 0.215 nan 8.270 nan 0.000 0.435 189 D N 0.021 120.319 120.400 -0.169 0.000 2.183 189 D HA -0.071 4.568 4.640 -0.001 0.000 0.203 189 D C 1.920 178.176 176.300 -0.073 0.000 0.969 189 D CA 0.796 54.781 54.000 -0.025 0.000 0.842 189 D CB 0.054 40.881 40.800 0.045 0.000 0.957 189 D HN -0.002 nan 8.370 nan 0.000 0.484 190 V N 1.554 121.413 119.914 -0.090 0.000 2.343 190 V HA -0.230 3.889 4.120 -0.001 0.000 0.247 190 V C 2.569 178.569 176.094 -0.156 0.000 1.051 190 V CA 1.733 63.992 62.300 -0.068 0.000 1.036 190 V CB -0.717 31.125 31.823 0.031 0.000 0.654 190 V HN 0.160 nan 8.190 nan 0.000 0.451 191 A N -0.076 122.583 122.820 -0.269 0.000 1.883 191 A HA -0.178 4.141 4.320 -0.001 0.000 0.217 191 A C 2.405 180.083 177.584 0.156 0.000 1.186 191 A CA 2.229 54.127 52.037 -0.230 0.000 0.624 191 A CB -0.785 18.316 19.000 0.167 0.000 0.822 191 A HN 0.327 nan 8.150 nan 0.000 0.444 192 V N -0.495 119.413 119.914 -0.009 0.000 2.287 192 V HA -0.231 3.888 4.120 -0.001 0.000 0.248 192 V C 2.809 178.816 176.094 -0.145 0.000 1.053 192 V CA 2.397 64.462 62.300 -0.391 0.000 1.027 192 V CB -0.866 30.529 31.823 -0.713 0.000 0.646 192 V HN 0.647 nan 8.190 nan 0.000 0.447 193 S N -0.500 115.149 115.700 -0.085 0.000 2.368 193 S HA -0.190 4.279 4.470 -0.001 0.000 0.225 193 S C 2.213 176.806 174.600 -0.012 0.000 1.030 193 S CA 1.952 60.133 58.200 -0.033 0.000 0.999 193 S CB -0.270 62.878 63.200 -0.087 0.000 0.844 193 S HN 0.631 nan 8.310 nan 0.000 0.459 194 S N 0.683 116.379 115.700 -0.008 0.000 2.402 194 S HA -0.016 4.454 4.470 -0.001 0.000 0.229 194 S C 1.383 175.793 174.600 -0.317 0.000 1.021 194 S CA 1.072 59.311 58.200 0.065 0.000 0.974 194 S CB -0.486 62.927 63.200 0.355 0.000 0.800 194 S HN 0.689 nan 8.310 nan 0.000 0.484 195 F N 2.728 122.165 119.950 -0.855 0.000 2.075 195 F HA -0.154 4.372 4.527 -0.001 0.000 0.297 195 F C 2.346 177.778 175.800 -0.614 0.000 1.113 195 F CA 1.703 58.935 58.000 -1.280 0.000 1.218 195 F CB -0.635 37.883 39.000 -0.804 0.000 0.984 195 F HN 0.251 nan 8.300 nan 0.000 0.472 196 H N -1.072 117.701 119.070 -0.495 0.000 2.387 196 H HA -0.169 4.386 4.556 -0.001 0.000 0.299 196 H C 2.377 177.526 175.328 -0.299 0.000 1.090 196 H CA 1.754 57.535 56.048 -0.444 0.000 1.332 196 H CB -0.908 28.744 29.762 -0.184 0.000 1.386 196 H HN 0.497 nan 8.280 nan 0.000 0.516 197 H N 0.822 119.810 119.070 -0.136 0.000 2.387 197 H HA -0.039 4.516 4.556 -0.001 0.000 0.299 197 H C 2.029 177.311 175.328 -0.077 0.000 1.090 197 H CA 1.232 57.247 56.048 -0.056 0.000 1.332 197 H CB 0.198 29.966 29.762 0.010 0.000 1.386 197 H HN 0.312 nan 8.280 nan 0.000 0.516 198 A N 1.712 124.439 122.820 -0.156 0.000 1.930 198 A HA -0.102 4.218 4.320 -0.001 0.000 0.217 198 A C 2.540 179.957 177.584 -0.278 0.000 1.175 198 A CA 0.750 52.697 52.037 -0.150 0.000 0.627 198 A CB -0.324 18.640 19.000 -0.061 0.000 0.815 198 A HN 0.271 nan 8.150 nan 0.000 0.443 199 R N -0.837 119.413 120.500 -0.416 0.000 2.081 199 R HA -0.106 4.234 4.340 -0.001 0.000 0.235 199 R C 2.107 178.160 176.300 -0.412 0.000 1.131 199 R CA 1.477 57.329 56.100 -0.414 0.000 0.960 199 R CB -1.173 28.812 30.300 -0.524 0.000 0.856 199 R HN 0.564 nan 8.270 nan 0.000 0.436 200 L N 0.933 121.942 121.223 -0.356 0.000 2.079 200 L HA -0.117 4.222 4.340 -0.001 0.000 0.210 200 L C 1.604 178.222 176.870 -0.420 0.000 1.081 200 L CA 1.765 56.395 54.840 -0.350 0.000 0.752 200 L CB -0.186 41.753 42.059 -0.199 0.000 0.896 200 L HN 0.093 nan 8.230 nan 0.000 0.433 201 L N -1.595 119.410 121.223 -0.365 0.000 2.741 201 L HA 0.145 4.484 4.340 -0.001 0.000 0.237 201 L C -0.000 176.857 176.870 -0.021 0.000 1.178 201 L CA -0.263 54.454 54.840 -0.204 0.000 0.973 201 L CB -0.285 41.662 42.059 -0.187 0.000 1.255 201 L HN 0.205 nan 8.230 nan 0.000 0.498 202 Y N -1.655 118.621 120.300 -0.040 0.000 3.825 202 Y HA -0.299 4.251 4.550 -0.001 0.000 0.221 202 Y C 1.409 177.347 175.900 0.064 0.000 1.195 202 Y CA -0.094 58.023 58.100 0.029 0.000 1.699 202 Y CB -2.028 36.487 38.460 0.091 0.000 1.531 202 Y HN 0.233 nan 8.280 nan 0.000 0.640 203 L N -1.014 120.232 121.223 0.039 0.000 2.209 203 L HA 0.021 4.360 4.340 -0.001 0.000 0.207 203 L C 1.160 178.111 176.870 0.136 0.000 1.094 203 L CA 0.549 55.344 54.840 -0.075 0.000 0.790 203 L CB -0.096 41.860 42.059 -0.171 0.000 0.932 203 L HN 0.156 nan 8.230 nan 0.000 0.447 204 L N 0.419 121.717 121.223 0.126 0.000 2.399 204 L HA 0.213 4.553 4.340 -0.001 0.000 0.266 204 L C -0.078 176.899 176.870 0.180 0.000 1.114 204 L CA -0.714 54.228 54.840 0.171 0.000 0.804 204 L CB 0.403 42.526 42.059 0.107 0.000 1.146 204 L HN 0.078 nan 8.230 nan 0.000 0.451 205 N N 1.764 120.576 118.700 0.188 0.000 2.468 205 N HA 0.024 4.763 4.740 -0.001 0.000 0.265 205 N C 1.020 176.616 175.510 0.143 0.000 1.199 205 N CA 0.327 53.473 53.050 0.161 0.000 0.928 205 N CB 1.272 39.846 38.487 0.145 0.000 1.059 205 N HN 0.629 nan 8.380 nan 0.000 0.467 206 K N 2.150 122.628 120.400 0.130 0.000 2.144 206 K HA -0.261 4.058 4.320 -0.001 0.000 0.209 206 K C 1.873 178.539 176.600 0.110 0.000 1.047 206 K CA 2.439 58.796 56.287 0.116 0.000 0.927 206 K CB -1.527 31.035 32.500 0.103 0.000 0.716 206 K HN 0.760 nan 8.250 nan 0.000 0.454 207 Q N 0.469 120.331 119.800 0.103 0.000 2.365 207 Q HA 0.378 4.717 4.340 -0.001 0.000 0.203 207 Q C 1.151 177.214 176.000 0.106 0.000 0.929 207 Q CA 0.434 56.293 55.803 0.094 0.000 0.948 207 Q CB -0.340 28.442 28.738 0.074 0.000 1.043 207 Q HN 0.630 nan 8.270 nan 0.000 0.505 208 S N 1.632 117.414 115.700 0.138 0.000 2.616 208 S HA 0.529 4.998 4.470 -0.001 0.000 0.277 208 S C 0.078 174.796 174.600 0.198 0.000 1.234 208 S CA -0.324 57.968 58.200 0.154 0.000 1.028 208 S CB 0.835 64.146 63.200 0.185 0.000 0.988 208 S HN 0.901 nan 8.310 nan 0.000 0.522 209 N N 0.106 118.886 118.700 0.133 0.000 2.592 209 N HA 0.383 5.123 4.740 -0.001 0.000 0.292 209 N C 0.384 175.816 175.510 -0.131 0.000 1.260 209 N CA -1.002 52.093 53.050 0.075 0.000 0.910 209 N CB -0.144 38.357 38.487 0.023 0.000 1.257 209 N HN 0.387 nan 8.380 nan 0.000 0.569 210 F N 0.269 119.820 119.950 -0.665 0.000 2.134 210 F HA -0.018 4.508 4.527 -0.002 0.000 0.299 210 F C 2.117 177.719 175.800 -0.329 0.000 1.097 210 F CA 1.702 59.117 58.000 -0.975 0.000 1.264 210 F CB -0.172 38.238 39.000 -0.982 0.000 1.001 210 F HN 0.668 nan 8.300 nan 0.000 0.479 211 K N 0.194 120.349 120.400 -0.408 0.000 2.074 211 K HA -0.239 4.080 4.320 -0.001 0.000 0.209 211 K C 1.808 178.273 176.600 -0.226 0.000 1.048 211 K CA 2.117 58.202 56.287 -0.337 0.000 0.926 211 K CB -0.370 32.047 32.500 -0.138 0.000 0.713 211 K HN 0.291 nan 8.250 nan 0.000 0.444 212 D N -0.091 120.223 120.400 -0.143 0.000 2.097 212 D HA -0.171 4.469 4.640 -0.001 0.000 0.195 212 D C 1.713 177.956 176.300 -0.094 0.000 0.989 212 D CA 0.979 54.937 54.000 -0.070 0.000 0.827 212 D CB -0.342 40.465 40.800 0.012 0.000 0.966 212 D HN 0.195 nan 8.370 nan 0.000 0.456 213 F N 1.167 120.969 119.950 -0.246 0.000 2.095 213 F HA -0.194 4.333 4.527 -0.001 0.000 0.298 213 F C 2.351 177.988 175.800 -0.272 0.000 1.104 213 F CA 1.532 59.394 58.000 -0.229 0.000 1.232 213 F CB -0.301 38.597 39.000 -0.170 0.000 0.987 213 F HN 0.108 nan 8.300 nan 0.000 0.475 214 W N 1.520 122.443 121.300 -0.628 0.000 2.335 214 W HA -0.220 4.439 4.660 -0.002 0.000 0.311 214 W C 2.015 178.420 176.519 -0.190 0.000 1.213 214 W CA 1.745 58.751 57.345 -0.564 0.000 1.274 214 W CB -0.392 28.482 29.460 -0.977 0.000 1.148 214 W HN 0.042 nan 8.180 nan 0.000 0.498 215 E N 0.560 120.578 120.200 -0.303 0.000 2.070 215 E HA -0.317 4.032 4.350 -0.001 0.000 0.197 215 E C 2.131 178.434 176.600 -0.495 0.000 1.004 215 E CA 2.096 58.310 56.400 -0.309 0.000 0.805 215 E CB -0.979 28.620 29.700 -0.169 0.000 0.744 215 E HN 0.451 nan 8.360 nan 0.000 0.451 216 M N -0.480 118.878 119.600 -0.403 0.000 2.067 216 M HA -0.183 4.296 4.480 -0.001 0.000 0.260 216 M C 2.241 178.254 176.300 -0.478 0.000 1.069 216 M CA 1.384 56.444 55.300 -0.400 0.000 1.117 216 M CB -0.245 32.159 32.600 -0.328 0.000 1.334 216 M HN 0.056 nan 8.290 nan 0.000 0.407 217 F N 1.475 121.007 119.950 -0.696 0.000 2.025 217 F HA -0.344 4.183 4.527 -0.001 0.000 0.297 217 F C 2.767 178.177 175.800 -0.651 0.000 1.132 217 F CA 2.561 60.204 58.000 -0.596 0.000 1.191 217 F CB -0.927 37.752 39.000 -0.537 0.000 0.963 217 F HN 0.463 nan 8.300 nan 0.000 0.481 218 H N 0.032 118.367 119.070 -1.226 0.000 2.559 218 H HA 0.062 4.617 4.556 -0.001 0.000 0.273 218 H C 1.383 176.022 175.328 -1.148 0.000 1.000 218 H CA 0.974 55.939 56.048 -1.805 0.000 1.195 218 H CB -0.684 27.372 29.762 -2.843 0.000 1.368 218 H HN 0.359 nan 8.280 nan 0.000 0.592 219 R N 0.516 120.275 120.500 -1.235 0.000 2.388 219 R HA 0.122 4.461 4.340 -0.001 0.000 0.247 219 R C 0.674 176.681 176.300 -0.488 0.000 0.931 219 R CA 0.322 55.916 56.100 -0.843 0.000 1.082 219 R CB 0.371 30.213 30.300 -0.764 0.000 1.135 219 R HN 0.531 nan 8.270 nan 0.000 0.525 220 G N 1.347 109.868 108.800 -0.464 0.000 2.249 220 G HA2 -0.255 3.704 3.960 -0.001 0.000 0.273 220 G HA3 -0.255 3.704 3.960 -0.001 0.000 0.273 220 G C 0.367 175.092 174.900 -0.292 0.000 1.036 220 G CA 0.017 44.930 45.100 -0.312 0.000 0.824 220 G HN 0.366 nan 8.290 nan 0.000 0.504 221 L N -1.320 119.706 121.223 -0.327 0.000 2.857 221 L HA 0.405 4.744 4.340 -0.001 0.000 0.249 221 L C 0.736 177.434 176.870 -0.286 0.000 1.172 221 L CA -0.534 54.132 54.840 -0.291 0.000 0.980 221 L CB 0.144 42.051 42.059 -0.254 0.000 1.299 221 L HN 0.319 nan 8.230 nan 0.000 0.535 222 Y N 0.373 120.443 120.300 -0.383 0.000 2.602 222 Y HA 0.329 4.878 4.550 -0.001 0.000 0.330 222 Y C 0.725 176.481 175.900 -0.240 0.000 1.114 222 Y CA -1.369 56.550 58.100 -0.302 0.000 1.182 222 Y CB 1.147 39.548 38.460 -0.098 0.000 1.305 222 Y HN -0.124 nan 8.280 nan 0.000 0.502 223 T N 5.929 119.869 114.554 -1.023 0.000 2.765 223 T HA 0.027 4.377 4.350 -0.001 0.000 0.275 223 T C 0.235 174.858 174.700 -0.129 0.000 1.007 223 T CA 0.648 62.380 62.100 -0.613 0.000 1.175 223 T CB -0.220 68.260 68.868 -0.645 0.000 0.993 223 T HN 0.632 nan 8.240 nan 0.000 0.510 224 L N 0.931 122.139 121.223 -0.025 0.000 4.625 224 L HA -0.196 4.143 4.340 -0.001 0.000 0.428 224 L C 1.324 178.496 176.870 0.502 0.000 1.129 224 L CA 1.736 56.715 54.840 0.231 0.000 0.978 224 L CB -3.332 38.825 42.059 0.163 0.000 2.043 224 L HN 1.017 nan 8.230 nan 0.000 0.847 225 T N -3.262 111.467 114.554 0.292 0.000 2.824 225 T HA 0.578 4.927 4.350 -0.001 0.000 0.277 225 T C -2.336 172.405 174.700 0.068 0.000 0.975 225 T CA -1.780 60.406 62.100 0.144 0.000 0.966 225 T CB 1.118 69.893 68.868 -0.155 0.000 1.054 225 T HN -0.022 nan 8.240 nan 0.000 0.533 226 P HA 0.030 nan 4.420 nan 0.000 0.260 226 P C 0.008 177.355 177.300 0.079 0.000 1.185 226 P CA -0.061 63.014 63.100 -0.042 0.000 0.763 226 P CB -0.031 31.613 31.700 -0.094 0.000 0.776 227 Y N 5.183 125.402 120.300 -0.136 0.000 2.030 227 Y HA -0.300 4.249 4.550 -0.001 0.000 0.274 227 Y C 1.796 177.664 175.900 -0.052 0.000 1.153 227 Y CA 1.746 59.694 58.100 -0.254 0.000 1.115 227 Y CB -1.006 37.167 38.460 -0.479 0.000 0.969 227 Y HN 0.260 nan 8.280 nan 0.000 0.488 228 F N 0.722 120.685 119.950 0.022 0.000 2.202 228 F HA -0.228 4.298 4.527 -0.001 0.000 0.301 228 F C 2.375 178.153 175.800 -0.036 0.000 1.082 228 F CA 1.540 59.492 58.000 -0.081 0.000 1.313 228 F CB -0.258 38.686 39.000 -0.093 0.000 1.024 228 F HN 0.155 nan 8.300 nan 0.000 0.495 229 E N -0.777 119.528 120.200 0.176 0.000 2.110 229 E HA -0.227 4.122 4.350 -0.001 0.000 0.193 229 E C 2.148 178.903 176.600 0.259 0.000 0.988 229 E CA 1.023 57.513 56.400 0.150 0.000 0.804 229 E CB -0.742 28.950 29.700 -0.013 0.000 0.745 229 E HN 0.501 nan 8.360 nan 0.000 0.458 230 H N 0.951 120.159 119.070 0.231 0.000 2.267 230 H HA -0.083 4.472 4.556 -0.001 0.000 0.297 230 H C 2.193 177.594 175.328 0.123 0.000 1.080 230 H CA 1.715 57.912 56.048 0.249 0.000 1.278 230 H CB -0.061 29.864 29.762 0.273 0.000 1.365 230 H HN -0.051 nan 8.280 nan 0.000 0.489 231 V N 1.477 121.521 119.914 0.217 0.000 2.295 231 V HA -0.246 3.874 4.120 -0.001 0.000 0.246 231 V C 2.612 178.822 176.094 0.193 0.000 1.049 231 V CA 2.034 64.469 62.300 0.224 0.000 1.024 231 V CB -0.426 31.441 31.823 0.074 0.000 0.648 231 V HN 0.369 nan 8.190 nan 0.000 0.447 232 K N -0.229 120.266 120.400 0.159 0.000 2.113 232 K HA -0.241 4.078 4.320 -0.001 0.000 0.208 232 K C 2.129 178.811 176.600 0.137 0.000 1.047 232 K CA 1.790 58.176 56.287 0.165 0.000 0.928 232 K CB -0.225 32.355 32.500 0.134 0.000 0.716 232 K HN 0.584 nan 8.250 nan 0.000 0.446 233 E N 0.294 120.535 120.200 0.070 0.000 2.077 233 E HA -0.183 4.166 4.350 -0.001 0.000 0.193 233 E C 2.053 178.620 176.600 -0.056 0.000 0.989 233 E CA 1.118 57.523 56.400 0.008 0.000 0.800 233 E CB -0.065 29.622 29.700 -0.022 0.000 0.746 233 E HN 0.347 nan 8.360 nan 0.000 0.452 234 A N 1.401 124.126 122.820 -0.159 0.000 1.897 234 A HA -0.153 4.166 4.320 -0.001 0.000 0.215 234 A C 1.898 179.502 177.584 0.033 0.000 1.181 234 A CA 0.642 52.537 52.037 -0.236 0.000 0.620 234 A CB -0.972 17.409 19.000 -1.032 0.000 0.821 234 A HN 0.550 nan 8.150 nan 0.000 0.443 235 W N 0.979 122.205 121.300 -0.124 0.000 2.321 235 W HA -0.260 4.399 4.660 -0.001 0.000 0.306 235 W C 2.141 178.473 176.519 -0.311 0.000 1.217 235 W CA 1.971 59.045 57.345 -0.451 0.000 1.257 235 W CB -0.164 29.033 29.460 -0.437 0.000 1.145 235 W HN 0.423 nan 8.180 nan 0.000 0.509 236 A N 0.390 123.144 122.820 -0.111 0.000 2.070 236 A HA -0.172 4.148 4.320 -0.001 0.000 0.220 236 A C 1.764 179.226 177.584 -0.204 0.000 1.159 236 A CA 1.357 53.299 52.037 -0.159 0.000 0.656 236 A CB -0.464 18.517 19.000 -0.031 0.000 0.800 236 A HN 0.122 nan 8.150 nan 0.000 0.453 237 K N -0.305 119.983 120.400 -0.186 0.000 2.372 237 K HA 0.044 4.363 4.320 -0.001 0.000 0.200 237 K C 1.569 178.051 176.600 -0.196 0.000 1.022 237 K CA 0.484 56.685 56.287 -0.143 0.000 1.125 237 K CB 0.135 32.587 32.500 -0.079 0.000 0.855 237 K HN 0.799 nan 8.250 nan 0.000 0.524 238 R N -0.020 120.236 120.500 -0.407 0.000 2.200 238 R HA -0.102 4.237 4.340 -0.001 0.000 0.234 238 R C 0.876 176.929 176.300 -0.410 0.000 1.127 238 R CA 1.319 57.130 56.100 -0.482 0.000 0.989 238 R CB -0.372 29.361 30.300 -0.945 0.000 0.869 238 R HN 0.171 nan 8.270 nan 0.000 0.459 239 H N 0.319 119.270 119.070 -0.198 0.000 2.553 239 H HA 0.125 4.681 4.556 -0.001 0.000 0.265 239 H C -0.106 175.189 175.328 -0.056 0.000 0.964 239 H CA -0.129 55.843 56.048 -0.126 0.000 1.156 239 H CB -0.167 29.512 29.762 -0.139 0.000 1.411 239 H HN 0.318 nan 8.280 nan 0.000 0.558 240 D N 1.749 122.175 120.400 0.044 0.000 2.414 240 D HA -0.020 4.619 4.640 -0.001 0.000 0.242 240 D C -1.579 174.782 176.300 0.101 0.000 1.129 240 D CA -1.512 52.520 54.000 0.054 0.000 0.885 240 D CB 2.098 42.915 40.800 0.029 0.000 1.198 240 D HN 0.036 nan 8.370 nan 0.000 0.437 241 P HA -0.067 nan 4.420 nan 0.000 0.219 241 P C 0.340 177.769 177.300 0.216 0.000 1.146 241 P CA 0.832 64.008 63.100 0.127 0.000 0.808 241 P CB 0.281 32.014 31.700 0.055 0.000 0.779 242 N N -1.199 117.614 118.700 0.187 0.000 2.276 242 N HA 0.148 4.887 4.740 -0.001 0.000 0.212 242 N C 0.051 175.825 175.510 0.439 0.000 1.127 242 N CA 0.130 53.331 53.050 0.251 0.000 0.834 242 N CB -0.182 38.362 38.487 0.095 0.000 1.014 242 N HN 0.181 nan 8.380 nan 0.000 0.491 243 M N 0.932 120.745 119.600 0.356 0.000 2.263 243 M HA 0.399 4.878 4.480 -0.001 0.000 0.295 243 M C -1.991 174.210 176.300 -0.164 0.000 1.028 243 M CA -1.017 54.353 55.300 0.118 0.000 0.921 243 M CB 1.684 34.310 32.600 0.044 0.000 1.601 243 M HN -0.136 nan 8.290 nan 0.000 0.440 244 L N 6.309 127.223 121.223 -0.515 0.000 2.366 244 L HA 0.549 4.888 4.340 -0.001 0.000 0.266 244 L C -2.054 174.683 176.870 -0.222 0.000 1.010 244 L CA -0.129 54.351 54.840 -0.600 0.000 0.879 244 L CB 0.512 41.831 42.059 -1.232 0.000 1.228 244 L HN 0.749 nan 8.230 nan 0.000 0.439 245 F N 5.480 125.302 119.950 -0.215 0.000 2.445 245 F HA 0.572 5.098 4.527 -0.001 0.000 0.359 245 F C -0.755 174.932 175.800 -0.188 0.000 1.101 245 F CA -0.104 57.818 58.000 -0.129 0.000 1.177 245 F CB 0.501 39.416 39.000 -0.141 0.000 1.110 245 F HN 0.373 nan 8.300 nan 0.000 0.522 246 L N 6.056 127.096 121.223 -0.304 0.000 2.333 246 L HA 0.494 4.833 4.340 -0.001 0.000 0.263 246 L C -1.234 175.391 176.870 -0.408 0.000 1.014 246 L CA -0.966 53.718 54.840 -0.260 0.000 0.820 246 L CB 2.266 44.139 42.059 -0.310 0.000 1.352 246 L HN 0.461 nan 8.230 nan 0.000 0.421 247 F N 0.180 120.087 119.950 -0.072 0.000 2.444 247 F HA 0.213 4.739 4.527 -0.001 0.000 0.342 247 F C 0.727 176.471 175.800 -0.093 0.000 1.121 247 F CA -0.383 57.617 58.000 -0.000 0.000 0.997 247 F CB 1.426 40.477 39.000 0.085 0.000 1.130 247 F HN 0.403 nan 8.300 nan 0.000 0.454 248 Y N 2.148 122.512 120.300 0.108 0.000 2.102 248 Y HA -0.308 4.241 4.550 -0.001 0.000 0.280 248 Y C 1.936 177.932 175.900 0.161 0.000 1.178 248 Y CA 2.183 60.347 58.100 0.107 0.000 1.146 248 Y CB 0.003 38.571 38.460 0.181 0.000 0.968 248 Y HN 0.599 nan 8.280 nan 0.000 0.504 249 E N 0.389 120.704 120.200 0.192 0.000 2.130 249 E HA -0.215 4.135 4.350 -0.001 0.000 0.196 249 E C 1.851 178.449 176.600 -0.004 0.000 0.998 249 E CA 1.627 58.066 56.400 0.064 0.000 0.806 249 E CB -0.429 29.351 29.700 0.133 0.000 0.738 249 E HN 0.559 nan 8.360 nan 0.000 0.459 250 D N -0.512 119.911 120.400 0.038 0.000 2.144 250 D HA -0.157 4.482 4.640 -0.001 0.000 0.199 250 D C 1.790 178.115 176.300 0.041 0.000 0.984 250 D CA 0.875 54.896 54.000 0.035 0.000 0.834 250 D CB -0.304 40.536 40.800 0.067 0.000 0.955 250 D HN 0.379 nan 8.370 nan 0.000 0.465 251 Y N 0.785 121.039 120.300 -0.077 0.000 2.165 251 Y HA -0.164 4.385 4.550 -0.001 0.000 0.286 251 Y C 2.496 178.302 175.900 -0.156 0.000 1.155 251 Y CA 0.390 58.412 58.100 -0.129 0.000 1.164 251 Y CB 0.014 38.339 38.460 -0.226 0.000 0.978 251 Y HN -0.051 nan 8.280 nan 0.000 0.513 252 L N -0.487 120.703 121.223 -0.055 0.000 2.240 252 L HA -0.153 4.186 4.340 -0.001 0.000 0.211 252 L C 2.397 179.254 176.870 -0.022 0.000 1.106 252 L CA 0.843 55.636 54.840 -0.079 0.000 0.793 252 L CB -0.381 41.595 42.059 -0.139 0.000 0.927 252 L HN 0.145 nan 8.230 nan 0.000 0.446 253 K N -0.101 120.299 120.400 0.000 0.000 2.021 253 K HA -0.093 4.226 4.320 -0.001 0.000 0.205 253 K C 0.256 176.874 176.600 0.030 0.000 1.047 253 K CA 1.083 57.379 56.287 0.015 0.000 0.943 253 K CB 0.288 32.801 32.500 0.022 0.000 0.725 253 K HN 0.050 nan 8.250 nan 0.000 0.439 254 D N 0.717 121.148 120.400 0.051 0.000 2.735 254 D HA 0.037 4.677 4.640 -0.001 0.000 0.291 254 D C 0.630 176.983 176.300 0.089 0.000 1.205 254 D CA -0.160 53.876 54.000 0.060 0.000 0.777 254 D CB 0.444 41.280 40.800 0.059 0.000 1.234 254 D HN -0.072 nan 8.370 nan 0.000 0.520 255 L N 2.984 124.258 121.223 0.085 0.000 2.013 255 L HA 0.032 4.371 4.340 -0.001 0.000 0.212 255 L C -1.003 175.926 176.870 0.099 0.000 1.073 255 L CA 2.233 57.136 54.840 0.106 0.000 0.753 255 L CB -1.038 41.038 42.059 0.027 0.000 0.890 255 L HN 0.198 nan 8.230 nan 0.000 0.432 256 P HA -0.145 nan 4.420 nan 0.000 0.216 256 P C 1.631 178.983 177.300 0.085 0.000 1.153 256 P CA 1.925 65.068 63.100 0.072 0.000 0.858 256 P CB -0.405 31.329 31.700 0.056 0.000 0.789 257 G N -0.910 107.942 108.800 0.086 0.000 2.433 257 G HA2 -0.299 3.661 3.960 -0.001 0.000 0.216 257 G HA3 -0.299 3.661 3.960 -0.001 0.000 0.216 257 G C 1.625 176.591 174.900 0.110 0.000 1.186 257 G CA 1.039 46.192 45.100 0.089 0.000 0.779 257 G HN 0.239 nan 8.290 nan 0.000 0.543 258 C N 0.473 119.858 119.300 0.141 0.000 2.413 258 C HA -0.003 4.456 4.460 -0.001 0.000 0.276 258 C C 2.857 177.962 174.990 0.192 0.000 1.248 258 C CA 0.539 59.666 59.018 0.181 0.000 1.742 258 C CB -1.047 26.882 27.740 0.314 0.000 2.017 258 C HN 0.477 nan 8.230 nan 0.000 0.481 259 I N 1.454 122.127 120.570 0.172 0.000 2.208 259 I HA -0.240 3.929 4.170 -0.001 0.000 0.245 259 I C 2.746 178.943 176.117 0.132 0.000 1.097 259 I CA 1.679 63.066 61.300 0.146 0.000 1.363 259 I CB -0.572 37.494 38.000 0.110 0.000 1.051 259 I HN 0.303 nan 8.210 nan 0.000 0.413 260 A N 0.805 123.694 122.820 0.115 0.000 1.898 260 A HA -0.179 4.141 4.320 -0.001 0.000 0.216 260 A C 2.409 180.064 177.584 0.117 0.000 1.181 260 A CA 1.318 53.418 52.037 0.104 0.000 0.620 260 A CB -0.499 18.553 19.000 0.087 0.000 0.819 260 A HN 0.301 nan 8.150 nan 0.000 0.442 261 R N -0.536 120.037 120.500 0.122 0.000 2.073 261 R HA -0.058 4.282 4.340 -0.001 0.000 0.234 261 R C 2.027 178.431 176.300 0.174 0.000 1.134 261 R CA 1.636 57.813 56.100 0.129 0.000 0.952 261 R CB -0.520 29.840 30.300 0.100 0.000 0.850 261 R HN 0.569 nan 8.270 nan 0.000 0.433 262 I N 0.599 121.276 120.570 0.177 0.000 2.179 262 I HA -0.282 3.887 4.170 -0.001 0.000 0.242 262 I C 2.639 178.911 176.117 0.258 0.000 1.088 262 I CA 1.362 62.801 61.300 0.232 0.000 1.357 262 I CB -0.457 37.675 38.000 0.221 0.000 1.051 262 I HN 0.206 nan 8.210 nan 0.000 0.409 263 A N 0.159 123.088 122.820 0.182 0.000 1.933 263 A HA -0.247 4.073 4.320 -0.001 0.000 0.218 263 A C 2.042 179.702 177.584 0.126 0.000 1.175 263 A CA 2.001 54.121 52.037 0.138 0.000 0.628 263 A CB -0.562 18.499 19.000 0.102 0.000 0.814 263 A HN 0.362 nan 8.150 nan 0.000 0.444 264 D N -1.245 119.240 120.400 0.142 0.000 2.117 264 D HA -0.115 4.524 4.640 -0.001 0.000 0.198 264 D C 1.643 178.031 176.300 0.146 0.000 0.982 264 D CA 1.181 55.254 54.000 0.122 0.000 0.828 264 D CB -0.357 40.516 40.800 0.122 0.000 0.967 264 D HN 0.421 nan 8.370 nan 0.000 0.464 265 F N 1.493 121.477 119.950 0.056 0.000 2.154 265 F HA -0.139 4.387 4.527 -0.001 0.000 0.301 265 F C 1.871 177.699 175.800 0.048 0.000 1.087 265 F CA 1.165 59.198 58.000 0.055 0.000 1.274 265 F CB -0.270 38.774 39.000 0.072 0.000 1.009 265 F HN -0.103 nan 8.300 nan 0.000 0.485 266 L N -0.241 120.969 121.223 -0.021 0.000 2.612 266 L HA 0.252 4.591 4.340 -0.001 0.000 0.230 266 L C 1.647 178.456 176.870 -0.102 0.000 1.140 266 L CA 0.538 55.301 54.840 -0.129 0.000 0.896 266 L CB -0.923 41.156 42.059 0.032 0.000 1.065 266 L HN 0.411 nan 8.230 nan 0.000 0.447 267 G N 0.035 108.794 108.800 -0.068 0.000 2.136 267 G HA2 -0.224 3.735 3.960 -0.001 0.000 0.242 267 G HA3 -0.224 3.735 3.960 -0.001 0.000 0.242 267 G C 0.096 174.986 174.900 -0.017 0.000 0.989 267 G CA -0.124 44.948 45.100 -0.047 0.000 0.682 267 G HN 0.206 nan 8.290 nan 0.000 0.522 268 K N 0.084 120.489 120.400 0.008 0.000 2.182 268 K HA 0.557 4.876 4.320 -0.001 0.000 0.262 268 K C -0.300 176.320 176.600 0.033 0.000 0.957 268 K CA -0.846 55.451 56.287 0.016 0.000 0.842 268 K CB 1.825 34.338 32.500 0.021 0.000 1.099 268 K HN 0.009 nan 8.250 nan 0.000 0.438 269 K N 3.775 124.191 120.400 0.027 0.000 2.367 269 K HA 0.403 4.722 4.320 -0.001 0.000 0.263 269 K C -0.375 176.247 176.600 0.036 0.000 1.000 269 K CA -0.477 55.831 56.287 0.035 0.000 0.891 269 K CB 0.613 33.129 32.500 0.027 0.000 1.117 269 K HN 0.547 nan 8.250 nan 0.000 0.443 270 L N 2.043 123.294 121.223 0.047 0.000 2.343 270 L HA 0.361 4.700 4.340 -0.001 0.000 0.275 270 L C 0.928 177.827 176.870 0.047 0.000 1.056 270 L CA -0.693 54.177 54.840 0.049 0.000 0.804 270 L CB 1.606 43.702 42.059 0.061 0.000 1.203 270 L HN 0.600 nan 8.230 nan 0.000 0.440 271 S N -0.259 115.468 115.700 0.046 0.000 2.617 271 S HA 0.091 4.560 4.470 -0.001 0.000 0.269 271 S C 0.739 175.367 174.600 0.047 0.000 1.292 271 S CA -0.564 57.661 58.200 0.042 0.000 1.010 271 S CB 1.709 64.931 63.200 0.037 0.000 0.944 271 S HN 0.674 nan 8.310 nan 0.000 0.536 272 E N 1.415 121.641 120.200 0.042 0.000 2.160 272 E HA -0.144 4.206 4.350 -0.001 0.000 0.195 272 E C 2.221 178.848 176.600 0.045 0.000 0.991 272 E CA 2.189 58.615 56.400 0.043 0.000 0.810 272 E CB -0.838 28.884 29.700 0.036 0.000 0.742 272 E HN 0.881 nan 8.360 nan 0.000 0.466 273 E N 0.706 120.931 120.200 0.041 0.000 2.031 273 E HA -0.260 4.090 4.350 -0.001 0.000 0.193 273 E C 2.015 178.648 176.600 0.056 0.000 0.994 273 E CA 1.674 58.099 56.400 0.041 0.000 0.800 273 E CB -0.914 28.806 29.700 0.034 0.000 0.752 273 E HN 0.585 nan 8.360 nan 0.000 0.447 274 Q N -0.449 119.390 119.800 0.066 0.000 2.096 274 Q HA -0.079 4.260 4.340 -0.001 0.000 0.204 274 Q C 2.520 178.584 176.000 0.107 0.000 0.982 274 Q CA 1.635 57.494 55.803 0.094 0.000 0.850 274 Q CB -0.359 28.430 28.738 0.085 0.000 0.901 274 Q HN 0.644 nan 8.270 nan 0.000 0.422 275 I N 0.784 121.406 120.570 0.086 0.000 2.208 275 I HA -0.293 3.876 4.170 -0.001 0.000 0.245 275 I C 2.253 178.422 176.117 0.086 0.000 1.097 275 I CA 0.992 62.344 61.300 0.087 0.000 1.363 275 I CB -0.251 37.793 38.000 0.073 0.000 1.051 275 I HN 0.254 nan 8.210 nan 0.000 0.413 276 Q N 0.125 119.967 119.800 0.071 0.000 2.297 276 Q HA -0.139 4.201 4.340 -0.001 0.000 0.204 276 Q C 2.144 178.183 176.000 0.065 0.000 0.962 276 Q CA 0.967 56.805 55.803 0.059 0.000 0.879 276 Q CB -0.387 28.376 28.738 0.041 0.000 0.947 276 Q HN 0.510 nan 8.270 nan 0.000 0.462 277 R N 0.401 120.950 120.500 0.081 0.000 2.090 277 R HA 0.001 4.340 4.340 -0.001 0.000 0.228 277 R C 2.217 178.621 176.300 0.174 0.000 1.110 277 R CA 0.563 56.706 56.100 0.072 0.000 0.973 277 R CB -0.034 30.307 30.300 0.069 0.000 0.869 277 R HN 0.188 nan 8.270 nan 0.000 0.440 278 L N -0.190 121.175 121.223 0.236 0.000 2.093 278 L HA -0.213 4.126 4.340 -0.001 0.000 0.208 278 L C 2.764 179.747 176.870 0.189 0.000 1.085 278 L CA 0.871 55.878 54.840 0.278 0.000 0.755 278 L CB -0.428 41.745 42.059 0.190 0.000 0.904 278 L HN 0.403 nan 8.230 nan 0.000 0.435 279 C N 1.093 120.460 119.300 0.112 0.000 2.413 279 C HA -0.210 4.249 4.460 -0.001 0.000 0.277 279 C C 2.823 177.843 174.990 0.049 0.000 1.228 279 C CA 1.664 60.715 59.018 0.055 0.000 1.731 279 C CB -0.835 26.932 27.740 0.045 0.000 2.042 279 C HN 0.694 nan 8.230 nan 0.000 0.468 280 E N -0.695 119.545 120.200 0.066 0.000 2.153 280 E HA -0.329 4.020 4.350 -0.001 0.000 0.194 280 E C 1.823 178.471 176.600 0.079 0.000 0.988 280 E CA 1.951 58.382 56.400 0.051 0.000 0.811 280 E CB -0.819 28.900 29.700 0.032 0.000 0.746 280 E HN 0.858 nan 8.360 nan 0.000 0.466 281 H N 0.561 119.660 119.070 0.049 0.000 2.457 281 H HA -0.009 4.546 4.556 -0.001 0.000 0.297 281 H C 1.408 176.785 175.328 0.082 0.000 1.092 281 H CA 1.092 57.208 56.048 0.113 0.000 1.309 281 H CB 0.137 30.079 29.762 0.300 0.000 1.382 281 H HN 0.130 nan 8.280 nan 0.000 0.535 282 L N 1.189 122.359 121.223 -0.087 0.000 2.653 282 L HA 0.052 4.391 4.340 -0.001 0.000 0.231 282 L C 0.551 177.286 176.870 -0.225 0.000 1.153 282 L CA 0.140 54.767 54.840 -0.354 0.000 0.933 282 L CB -1.434 40.385 42.059 -0.401 0.000 1.175 282 L HN 0.420 nan 8.230 nan 0.000 0.473 283 N N 0.299 118.951 118.700 -0.079 0.000 2.412 283 N HA -0.184 4.555 4.740 -0.001 0.000 0.258 283 N C 1.168 176.700 175.510 0.037 0.000 1.236 283 N CA 0.090 53.139 53.050 -0.001 0.000 0.882 283 N CB 0.707 39.204 38.487 0.016 0.000 1.066 283 N HN 0.046 nan 8.380 nan 0.000 0.465 284 F N 4.185 124.120 119.950 -0.025 0.000 2.063 284 F HA -0.232 4.294 4.527 -0.001 0.000 0.298 284 F C 2.062 177.898 175.800 0.060 0.000 1.109 284 F CA 1.740 59.757 58.000 0.028 0.000 1.212 284 F CB 0.067 39.077 39.000 0.017 0.000 0.973 284 F HN 0.596 nan 8.300 nan 0.000 0.480 285 E N 0.288 120.507 120.200 0.032 0.000 2.110 285 E HA -0.230 4.119 4.350 -0.001 0.000 0.193 285 E C 2.212 178.744 176.600 -0.113 0.000 0.988 285 E CA 1.167 57.526 56.400 -0.069 0.000 0.804 285 E CB -0.443 29.284 29.700 0.044 0.000 0.745 285 E HN 0.486 nan 8.360 nan 0.000 0.458 286 K N -0.185 120.182 120.400 -0.055 0.000 2.025 286 K HA -0.121 4.198 4.320 -0.001 0.000 0.207 286 K C 2.095 178.659 176.600 -0.060 0.000 1.049 286 K CA 0.766 57.024 56.287 -0.049 0.000 0.933 286 K CB -0.223 32.264 32.500 -0.022 0.000 0.714 286 K HN -0.038 nan 8.250 nan 0.000 0.438 287 F N 2.249 122.039 119.950 -0.266 0.000 2.126 287 F HA -0.196 4.331 4.527 -0.001 0.000 0.299 287 F C 2.251 177.874 175.800 -0.295 0.000 1.096 287 F CA 1.756 59.583 58.000 -0.289 0.000 1.255 287 F CB -0.219 38.614 39.000 -0.278 0.000 0.997 287 F HN -0.009 nan 8.300 nan 0.000 0.479 288 K N -0.056 120.154 120.400 -0.317 0.000 2.103 288 K HA -0.182 4.137 4.320 -0.001 0.000 0.207 288 K C 1.343 177.792 176.600 -0.252 0.000 1.048 288 K CA 1.739 57.794 56.287 -0.386 0.000 0.930 288 K CB -0.249 31.914 32.500 -0.561 0.000 0.716 288 K HN 0.276 nan 8.250 nan 0.000 0.444 289 N N 1.161 119.739 118.700 -0.203 0.000 2.268 289 N HA -0.063 4.677 4.740 -0.001 0.000 0.204 289 N C -0.414 175.012 175.510 -0.140 0.000 1.124 289 N CA 0.021 52.985 53.050 -0.144 0.000 0.838 289 N CB 0.125 38.549 38.487 -0.106 0.000 0.994 289 N HN 0.160 nan 8.380 nan 0.000 0.489 290 N N 0.845 119.424 118.700 -0.201 0.000 2.415 290 N HA 0.086 4.825 4.740 -0.001 0.000 0.246 290 N C 1.196 176.582 175.510 -0.206 0.000 1.078 290 N CA -0.135 52.794 53.050 -0.201 0.000 0.942 290 N CB 1.053 39.374 38.487 -0.276 0.000 1.140 290 N HN 0.075 nan 8.380 nan 0.000 0.501 291 G N 2.679 111.396 108.800 -0.138 0.000 2.479 291 G HA2 -0.212 3.747 3.960 -0.001 0.000 0.220 291 G HA3 -0.212 3.747 3.960 -0.001 0.000 0.220 291 G C 1.204 176.060 174.900 -0.074 0.000 1.115 291 G CA 0.863 45.908 45.100 -0.091 0.000 0.757 291 G HN 0.680 nan 8.290 nan 0.000 0.560 292 A N 0.037 122.756 122.820 -0.168 0.000 2.119 292 A HA 0.265 4.584 4.320 -0.001 0.000 0.217 292 A C 2.316 179.814 177.584 -0.143 0.000 1.153 292 A CA 2.020 53.955 52.037 -0.169 0.000 0.692 292 A CB -0.131 18.732 19.000 -0.228 0.000 0.799 292 A HN 0.983 nan 8.150 nan 0.000 0.458 293 V N -2.852 116.905 119.914 -0.261 0.000 3.497 293 V HA 0.080 4.200 4.120 -0.001 0.000 0.272 293 V C 1.132 177.054 176.094 -0.285 0.000 1.474 293 V CA 0.695 62.794 62.300 -0.334 0.000 1.025 293 V CB -1.139 30.310 31.823 -0.623 0.000 0.820 293 V HN 0.697 nan 8.190 nan 0.000 0.437 294 N N 0.319 118.866 118.700 -0.256 0.000 2.521 294 N HA -0.056 4.684 4.740 -0.001 0.000 0.188 294 N C 1.024 176.455 175.510 -0.133 0.000 1.146 294 N CA 0.575 53.549 53.050 -0.126 0.000 0.893 294 N CB -0.079 38.332 38.487 -0.126 0.000 0.975 294 N HN 0.316 nan 8.380 nan 0.000 0.451 295 M N -0.659 118.750 119.600 -0.318 0.000 2.875 295 M HA -0.195 4.284 4.480 -0.001 0.000 0.178 295 M C 0.265 176.358 176.300 -0.344 0.000 0.644 295 M CA 0.849 55.839 55.300 -0.517 0.000 0.665 295 M CB -1.589 30.619 32.600 -0.653 0.000 2.406 295 M HN 0.335 nan 8.290 nan 0.000 0.333 296 E N 1.072 121.173 120.200 -0.165 0.000 2.463 296 E HA -0.117 4.233 4.350 -0.001 0.000 0.201 296 E C 1.264 177.819 176.600 -0.076 0.000 1.045 296 E CA 1.348 57.708 56.400 -0.066 0.000 0.872 296 E CB -0.180 29.515 29.700 -0.007 0.000 0.797 296 E HN 0.740 nan 8.360 nan 0.000 0.538 297 D N -0.575 119.713 120.400 -0.187 0.000 2.378 297 D HA -0.185 4.454 4.640 -0.001 0.000 0.222 297 D C 0.925 177.211 176.300 -0.022 0.000 0.980 297 D CA 0.524 54.431 54.000 -0.156 0.000 0.907 297 D CB -0.252 40.323 40.800 -0.375 0.000 0.899 297 D HN 0.226 nan 8.370 nan 0.000 0.527 298 Y N 0.655 120.879 120.300 -0.126 0.000 2.462 298 Y HA 0.250 4.799 4.550 -0.001 0.000 0.261 298 Y C 2.350 178.223 175.900 -0.045 0.000 1.146 298 Y CA -0.754 57.287 58.100 -0.097 0.000 1.283 298 Y CB -0.349 38.044 38.460 -0.111 0.000 1.090 298 Y HN -0.055 nan 8.280 nan 0.000 0.526 299 R N 0.538 121.105 120.500 0.111 0.000 2.148 299 R HA -0.105 4.234 4.340 -0.001 0.000 0.223 299 R C 2.147 178.481 176.300 0.057 0.000 1.088 299 R CA 0.846 56.987 56.100 0.068 0.000 0.985 299 R CB 0.109 30.431 30.300 0.038 0.000 0.880 299 R HN 0.121 nan 8.270 nan 0.000 0.451 300 E N 0.958 121.192 120.200 0.056 0.000 2.152 300 E HA -0.149 4.200 4.350 -0.001 0.000 0.192 300 E C 1.750 178.373 176.600 0.037 0.000 0.983 300 E CA 0.946 57.370 56.400 0.040 0.000 0.818 300 E CB 0.028 29.750 29.700 0.037 0.000 0.758 300 E HN 0.421 nan 8.360 nan 0.000 0.467 301 I N -0.212 120.388 120.570 0.050 0.000 2.315 301 I HA -0.134 4.035 4.170 -0.001 0.000 0.248 301 I C 1.694 177.826 176.117 0.025 0.000 1.117 301 I CA 1.219 62.542 61.300 0.038 0.000 1.404 301 I CB -0.191 37.824 38.000 0.025 0.000 1.071 301 I HN 0.328 nan 8.210 nan 0.000 0.419 302 G N 1.306 110.130 108.800 0.040 0.000 2.143 302 G HA2 -0.195 3.764 3.960 -0.001 0.000 0.175 302 G HA3 -0.195 3.764 3.960 -0.001 0.000 0.175 302 G C 0.677 175.625 174.900 0.080 0.000 1.004 302 G CA 0.163 45.284 45.100 0.035 0.000 0.671 302 G HN 0.548 nan 8.290 nan 0.000 0.512 303 I N -1.781 118.858 120.570 0.115 0.000 3.976 303 I HA 0.577 4.746 4.170 -0.001 0.000 0.337 303 I C 0.282 176.529 176.117 0.217 0.000 1.359 303 I CA -0.384 61.032 61.300 0.193 0.000 1.098 303 I CB 0.148 38.226 38.000 0.131 0.000 1.027 303 I HN 0.027 nan 8.210 nan 0.000 0.394 304 L N 2.539 123.843 121.223 0.135 0.000 2.307 304 L HA 0.728 5.067 4.340 -0.001 0.000 0.284 304 L C 0.533 177.350 176.870 -0.088 0.000 1.023 304 L CA -0.780 54.049 54.840 -0.019 0.000 0.810 304 L CB 1.668 43.716 42.059 -0.018 0.000 1.231 304 L HN 0.146 nan 8.230 nan 0.000 0.423 305 A N 2.299 124.859 122.820 -0.434 0.000 2.407 305 A HA 0.230 4.549 4.320 -0.001 0.000 0.248 305 A C -0.248 177.219 177.584 -0.195 0.000 1.082 305 A CA -0.507 51.271 52.037 -0.432 0.000 0.785 305 A CB 0.068 18.606 19.000 -0.770 0.000 1.020 305 A HN 0.695 nan 8.150 nan 0.000 0.489 306 D N 0.588 120.946 120.400 -0.071 0.000 2.382 306 D HA 0.384 5.023 4.640 -0.001 0.000 0.240 306 D C 1.302 177.549 176.300 -0.089 0.000 1.146 306 D CA 1.547 55.509 54.000 -0.063 0.000 0.897 306 D CB 0.659 41.462 40.800 0.004 0.000 1.197 306 D HN 1.123 nan 8.370 nan 0.000 0.432 307 G N 0.678 109.427 108.800 -0.086 0.000 2.153 307 G HA2 -0.237 3.723 3.960 -0.001 0.000 0.252 307 G HA3 -0.237 3.723 3.960 -0.001 0.000 0.252 307 G C 0.066 174.914 174.900 -0.086 0.000 0.994 307 G CA 0.186 45.265 45.100 -0.034 0.000 0.698 307 G HN 0.461 nan 8.290 nan 0.000 0.521 308 E N -0.085 119.945 120.200 -0.283 0.000 2.314 308 E HA 0.593 4.942 4.350 -0.001 0.000 0.272 308 E C -0.735 175.542 176.600 -0.538 0.000 0.884 308 E CA -0.610 55.638 56.400 -0.253 0.000 0.753 308 E CB 1.620 31.197 29.700 -0.206 0.000 1.213 308 E HN 0.482 nan 8.360 nan 0.000 0.432 309 H N 1.499 120.568 119.070 -0.000 0.000 2.894 309 H HA 0.187 4.742 4.556 -0.001 0.000 0.367 309 H C 0.397 175.788 175.328 0.105 0.000 1.144 309 H CA -0.518 55.558 56.048 0.047 0.000 1.180 309 H CB 1.516 31.295 29.762 0.029 0.000 1.758 309 H HN 0.468 nan 8.280 nan 0.000 0.541 310 F N 1.784 121.791 119.950 0.094 0.000 2.102 310 F HA 0.013 4.539 4.527 -0.001 0.000 0.298 310 F C 0.852 176.713 175.800 0.101 0.000 1.105 310 F CA 1.216 59.269 58.000 0.088 0.000 1.239 310 F CB 0.188 39.210 39.000 0.037 0.000 0.991 310 F HN 0.375 nan 8.300 nan 0.000 0.474 311 I N 1.230 121.886 120.570 0.143 0.000 2.307 311 I HA 0.183 4.352 4.170 -0.001 0.000 0.287 311 I C 0.950 177.159 176.117 0.154 0.000 1.054 311 I CA -0.197 61.141 61.300 0.064 0.000 1.218 311 I CB 1.213 39.190 38.000 -0.038 0.000 1.398 311 I HN 0.079 nan 8.210 nan 0.000 0.475 312 R N 4.235 124.875 120.500 0.233 0.000 1.950 312 R HA 0.121 4.460 4.340 -0.001 0.000 0.197 312 R C 1.776 178.281 176.300 0.341 0.000 1.471 312 R CA 0.496 56.728 56.100 0.221 0.000 1.156 312 R CB 0.245 30.572 30.300 0.045 0.000 0.905 312 R HN 0.301 nan 8.270 nan 0.000 0.489 313 K N -1.149 119.321 120.400 0.117 0.000 2.286 313 K HA 0.164 4.483 4.320 -0.001 0.000 0.203 313 K C 0.345 176.399 176.600 -0.910 0.000 1.078 313 K CA 1.147 57.316 56.287 -0.197 0.000 0.957 313 K CB 0.619 33.036 32.500 -0.138 0.000 1.018 313 K HN 0.561 nan 8.250 nan 0.000 0.484 314 G N 2.595 111.063 108.800 -0.554 0.000 2.160 314 G HA2 -0.186 3.773 3.960 -0.001 0.000 0.244 314 G HA3 -0.186 3.773 3.960 -0.001 0.000 0.244 314 G C -0.119 174.626 174.900 -0.258 0.000 1.022 314 G CA 0.481 45.250 45.100 -0.550 0.000 0.741 314 G HN 0.172 nan 8.290 nan 0.000 0.508 315 K N -0.622 119.713 120.400 -0.108 0.000 2.352 315 K HA 0.908 5.228 4.320 -0.001 0.000 0.240 315 K C 0.022 176.700 176.600 0.130 0.000 1.017 315 K CA -0.134 56.140 56.287 -0.021 0.000 0.851 315 K CB 2.081 34.535 32.500 -0.077 0.000 1.261 315 K HN 0.815 nan 8.250 nan 0.000 0.451 316 A N -0.849 122.042 122.820 0.119 0.000 2.365 316 A HA 0.648 4.967 4.320 -0.001 0.000 0.318 316 A C 0.604 178.256 177.584 0.113 0.000 1.091 316 A CA 0.116 52.264 52.037 0.184 0.000 0.763 316 A CB 1.071 20.190 19.000 0.198 0.000 1.248 316 A HN 0.813 nan 8.150 nan 0.000 0.442 317 G N -0.359 108.550 108.800 0.182 0.000 2.176 317 G HA2 -0.280 3.679 3.960 -0.001 0.000 0.253 317 G HA3 -0.280 3.679 3.960 -0.001 0.000 0.253 317 G C 0.974 175.739 174.900 -0.224 0.000 0.979 317 G CA 0.482 45.595 45.100 0.022 0.000 0.641 317 G HN 1.104 nan 8.290 nan 0.000 0.530 318 C N 1.829 121.102 119.300 -0.046 0.000 2.472 318 C HA 0.076 4.535 4.460 -0.001 0.000 0.278 318 C C 2.605 177.591 174.990 -0.006 0.000 1.447 318 C CA 0.918 59.907 59.018 -0.049 0.000 1.773 318 C CB -1.733 26.032 27.740 0.040 0.000 1.793 318 C HN 0.812 nan 8.230 nan 0.000 0.544 319 W N 1.327 122.607 121.300 -0.033 0.000 2.421 319 W HA -0.077 4.582 4.660 -0.001 0.000 0.270 319 W C 1.773 178.317 176.519 0.042 0.000 1.233 319 W CA 0.293 57.613 57.345 -0.041 0.000 1.226 319 W CB -1.160 28.139 29.460 -0.268 0.000 1.121 319 W HN 0.328 nan 8.180 nan 0.000 0.579 320 R N 0.759 120.726 120.500 -0.887 0.000 2.285 320 R HA -0.094 4.246 4.340 -0.001 0.000 0.213 320 R C 1.245 177.401 176.300 -0.239 0.000 1.068 320 R CA 1.324 56.971 56.100 -0.755 0.000 1.004 320 R CB -0.227 29.503 30.300 -0.950 0.000 0.873 320 R HN 0.072 nan 8.270 nan 0.000 0.467 321 D N -1.009 119.322 120.400 -0.116 0.000 2.323 321 D HA -0.071 4.568 4.640 -0.001 0.000 0.209 321 D C 0.690 176.868 176.300 -0.204 0.000 0.973 321 D CA 1.054 54.963 54.000 -0.151 0.000 0.874 321 D CB 0.231 40.917 40.800 -0.191 0.000 0.930 321 D HN 0.286 nan 8.370 nan 0.000 0.521 322 Y N -1.327 118.941 120.300 -0.053 0.000 2.430 322 Y HA 0.224 4.773 4.550 -0.001 0.000 0.248 322 Y C 0.165 176.064 175.900 -0.002 0.000 1.108 322 Y CA -0.326 57.692 58.100 -0.137 0.000 1.264 322 Y CB 0.394 38.509 38.460 -0.574 0.000 1.172 322 Y HN -0.236 nan 8.280 nan 0.000 0.520 323 F N 2.323 122.326 119.950 0.088 0.000 2.385 323 F HA 0.270 4.796 4.527 -0.001 0.000 0.360 323 F C 0.366 176.173 175.800 0.012 0.000 1.122 323 F CA -2.118 55.923 58.000 0.069 0.000 1.090 323 F CB 0.331 39.416 39.000 0.141 0.000 1.150 323 F HN 0.029 nan 8.300 nan 0.000 0.472 324 D N 2.037 122.497 120.400 0.100 0.000 2.393 324 D HA 0.009 4.648 4.640 -0.001 0.000 0.246 324 D C 1.127 177.481 176.300 0.091 0.000 1.275 324 D CA -0.302 53.734 54.000 0.060 0.000 0.979 324 D CB 0.515 41.325 40.800 0.017 0.000 1.101 324 D HN 0.485 nan 8.370 nan 0.000 0.505 325 E N 0.135 120.370 120.200 0.059 0.000 2.085 325 E HA -0.307 4.042 4.350 -0.001 0.000 0.194 325 E C 1.590 178.238 176.600 0.080 0.000 0.994 325 E CA 1.388 57.827 56.400 0.064 0.000 0.801 325 E CB -0.655 29.067 29.700 0.038 0.000 0.743 325 E HN 0.823 nan 8.360 nan 0.000 0.453 326 E N 0.903 121.142 120.200 0.065 0.000 2.038 326 E HA -0.186 4.163 4.350 -0.001 0.000 0.195 326 E C 2.296 178.956 176.600 0.100 0.000 1.000 326 E CA 1.355 57.797 56.400 0.071 0.000 0.803 326 E CB -0.126 29.606 29.700 0.052 0.000 0.750 326 E HN 0.241 nan 8.360 nan 0.000 0.448 327 M N 0.344 119.995 119.600 0.086 0.000 2.082 327 M HA -0.178 4.301 4.480 -0.001 0.000 0.258 327 M C 2.452 178.887 176.300 0.224 0.000 1.069 327 M CA 2.107 57.454 55.300 0.079 0.000 1.102 327 M CB -0.475 32.022 32.600 -0.171 0.000 1.336 327 M HN 0.135 nan 8.290 nan 0.000 0.404 328 T N 0.779 115.494 114.554 0.268 0.000 2.580 328 T HA -0.158 4.192 4.350 -0.001 0.000 0.265 328 T C 1.830 176.617 174.700 0.144 0.000 1.063 328 T CA 1.376 63.611 62.100 0.226 0.000 1.170 328 T CB -0.243 68.761 68.868 0.226 0.000 0.863 328 T HN 0.261 nan 8.240 nan 0.000 0.418 329 K N 1.311 121.790 120.400 0.132 0.000 2.074 329 K HA -0.185 4.134 4.320 -0.001 0.000 0.209 329 K C 2.313 178.997 176.600 0.140 0.000 1.048 329 K CA 1.475 57.829 56.287 0.112 0.000 0.926 329 K CB -0.735 31.820 32.500 0.092 0.000 0.713 329 K HN 0.549 nan 8.250 nan 0.000 0.444 330 Q N 0.474 120.376 119.800 0.170 0.000 2.096 330 Q HA -0.127 4.212 4.340 -0.001 0.000 0.204 330 Q C 1.998 178.183 176.000 0.309 0.000 0.982 330 Q CA 1.730 57.660 55.803 0.211 0.000 0.850 330 Q CB -0.081 28.791 28.738 0.225 0.000 0.901 330 Q HN 0.328 nan 8.270 nan 0.000 0.422 331 A N 0.826 123.852 122.820 0.344 0.000 1.897 331 A HA -0.171 4.149 4.320 -0.001 0.000 0.215 331 A C 1.872 179.626 177.584 0.283 0.000 1.181 331 A CA 1.376 53.675 52.037 0.437 0.000 0.620 331 A CB -0.443 18.566 19.000 0.016 0.000 0.821 331 A HN 0.447 nan 8.150 nan 0.000 0.443 332 E N 0.279 120.555 120.200 0.127 0.000 2.085 332 E HA -0.243 4.106 4.350 -0.001 0.000 0.194 332 E C 1.911 178.571 176.600 0.100 0.000 0.994 332 E CA 1.611 58.054 56.400 0.071 0.000 0.801 332 E CB -0.418 29.316 29.700 0.057 0.000 0.743 332 E HN 0.760 nan 8.360 nan 0.000 0.453 333 K N 0.003 120.489 120.400 0.144 0.000 2.057 333 K HA -0.169 4.150 4.320 -0.001 0.000 0.206 333 K C 2.026 178.729 176.600 0.172 0.000 1.050 333 K CA 1.202 57.566 56.287 0.129 0.000 0.935 333 K CB -0.249 32.331 32.500 0.133 0.000 0.715 333 K HN 0.108 nan 8.250 nan 0.000 0.439 334 W N 1.770 123.106 121.300 0.061 0.000 2.335 334 W HA -0.164 4.495 4.660 -0.001 0.000 0.311 334 W C 1.505 178.017 176.519 -0.012 0.000 1.213 334 W CA 1.578 58.964 57.345 0.069 0.000 1.274 334 W CB -0.404 29.167 29.460 0.185 0.000 1.148 334 W HN 0.017 nan 8.180 nan 0.000 0.498 335 I N 0.801 121.369 120.570 -0.002 0.000 2.179 335 I HA -0.354 3.815 4.170 -0.001 0.000 0.242 335 I C 2.386 178.291 176.117 -0.353 0.000 1.088 335 I CA 1.806 62.940 61.300 -0.277 0.000 1.357 335 I CB -0.646 37.312 38.000 -0.070 0.000 1.051 335 I HN -0.031 nan 8.210 nan 0.000 0.409 336 K N 0.418 120.716 120.400 -0.170 0.000 2.097 336 K HA -0.162 4.157 4.320 -0.001 0.000 0.205 336 K C 1.626 178.112 176.600 -0.190 0.000 1.050 336 K CA 1.335 57.533 56.287 -0.148 0.000 0.938 336 K CB -0.190 32.272 32.500 -0.064 0.000 0.718 336 K HN 0.285 nan 8.250 nan 0.000 0.442 337 D N 0.873 121.161 120.400 -0.186 0.000 2.178 337 D HA -0.102 4.538 4.640 -0.001 0.000 0.202 337 D C 1.206 177.329 176.300 -0.295 0.000 0.974 337 D CA 1.155 55.051 54.000 -0.173 0.000 0.841 337 D CB -0.226 40.523 40.800 -0.086 0.000 0.953 337 D HN 0.199 nan 8.370 nan 0.000 0.478 338 N N -0.509 117.853 118.700 -0.563 0.000 2.412 338 N HA 0.109 4.848 4.740 -0.001 0.000 0.184 338 N C 1.317 176.448 175.510 -0.632 0.000 1.101 338 N CA 0.127 52.710 53.050 -0.779 0.000 0.881 338 N CB 0.394 37.858 38.487 -1.705 0.000 0.969 338 N HN 0.119 nan 8.380 nan 0.000 0.459 339 L N -0.452 120.494 121.223 -0.462 0.000 2.616 339 L HA 0.190 4.529 4.340 -0.001 0.000 0.229 339 L C 0.644 177.420 176.870 -0.156 0.000 1.110 339 L CA -0.045 54.638 54.840 -0.260 0.000 0.884 339 L CB 0.126 42.076 42.059 -0.182 0.000 1.115 339 L HN 0.054 nan 8.230 nan 0.000 0.481 340 K N 1.215 121.521 120.400 -0.157 0.000 2.401 340 K HA -0.016 4.303 4.320 -0.001 0.000 0.278 340 K C -0.108 176.448 176.600 -0.073 0.000 1.018 340 K CA 0.419 56.648 56.287 -0.095 0.000 0.981 340 K CB 0.472 32.919 32.500 -0.089 0.000 0.933 340 K HN 0.069 nan 8.250 nan 0.000 0.477 341 D N -0.028 120.347 120.400 -0.042 0.000 3.079 341 D HA -0.184 4.455 4.640 -0.001 0.000 0.214 341 D C -0.615 175.680 176.300 -0.008 0.000 1.145 341 D CA 1.466 55.453 54.000 -0.022 0.000 0.958 341 D CB -0.881 39.904 40.800 -0.025 0.000 1.117 341 D HN 0.507 nan 8.370 nan 0.000 0.416 342 T N -0.744 113.802 114.554 -0.013 0.000 2.896 342 T HA 0.390 4.739 4.350 -0.001 0.000 0.297 342 T C -0.391 174.331 174.700 0.037 0.000 1.108 342 T CA -0.332 61.779 62.100 0.019 0.000 1.004 342 T CB 1.463 70.322 68.868 -0.014 0.000 1.159 342 T HN 0.071 nan 8.240 nan 0.000 0.499 343 D N 2.489 122.966 120.400 0.129 0.000 2.349 343 D HA 0.037 4.676 4.640 -0.001 0.000 0.214 343 D C 0.761 177.141 176.300 0.134 0.000 1.063 343 D CA -0.337 53.763 54.000 0.167 0.000 0.847 343 D CB -0.057 40.888 40.800 0.242 0.000 0.933 343 D HN 0.279 nan 8.370 nan 0.000 0.513 344 L N 1.903 123.039 121.223 -0.146 0.000 2.534 344 L HA 0.193 4.533 4.340 -0.001 0.000 0.271 344 L C -0.459 176.173 176.870 -0.397 0.000 1.178 344 L CA 0.383 54.721 54.840 -0.836 0.000 0.907 344 L CB 0.015 41.519 42.059 -0.925 0.000 1.164 344 L HN -0.127 nan 8.230 nan 0.000 0.482 345 R N 4.664 124.924 120.500 -0.400 0.000 2.621 345 R HA 0.316 4.656 4.340 -0.001 0.000 0.284 345 R C -1.489 174.635 176.300 -0.294 0.000 0.998 345 R CA -0.659 55.348 56.100 -0.155 0.000 0.895 345 R CB 1.439 31.702 30.300 -0.062 0.000 1.195 345 R HN 0.482 nan 8.270 nan 0.000 0.450 346 Y N 2.425 122.552 120.300 -0.288 0.000 2.313 346 Y HA 0.215 4.765 4.550 -0.001 0.000 0.332 346 Y C -1.159 174.464 175.900 -0.463 0.000 1.071 346 Y CA -1.768 56.016 58.100 -0.527 0.000 1.169 346 Y CB 0.556 38.885 38.460 -0.218 0.000 1.192 346 Y HN 0.421 nan 8.280 nan 0.000 0.487 347 P HA -0.292 nan 4.420 nan 0.000 0.214 347 P C 1.478 178.725 177.300 -0.089 0.000 1.172 347 P CA 2.861 65.805 63.100 -0.260 0.000 0.925 347 P CB 0.079 31.629 31.700 -0.251 0.000 0.793 348 N N -0.970 117.708 118.700 -0.035 0.000 2.289 348 N HA -0.095 4.644 4.740 -0.001 0.000 0.184 348 N C 1.129 176.653 175.510 0.024 0.000 1.016 348 N CA 1.073 54.135 53.050 0.019 0.000 0.872 348 N CB -0.898 37.628 38.487 0.066 0.000 0.973 348 N HN 0.151 nan 8.380 nan 0.000 0.433 349 M N 0.000 119.610 119.600 0.017 0.000 2.572 349 M HA 0.000 4.479 4.480 -0.001 0.000 0.227 349 M CA 0.000 55.307 55.300 0.012 0.000 0.988 349 M CB 0.000 32.602 32.600 0.004 0.000 1.302 349 M HN 0.000 nan 8.290 nan 0.000 0.411