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 1r15_1_D DATA FIRST_RESID 1 DATA SEQUENCE IVPTRELENV FLGRcKDYEI TRYLDILPRV RSDcSALWKD FFKAFSFKNP DATA SEQUENCE cDLDLGSYKD FFTSAQQQLP KNKVMFWSGV YDEAHDYANT GRKYITLEDT DATA SEQUENCE LPGYMLNSLV WcGQRANPGF NEKVcPDFKT cPVQARESFW GMASSSYAHS DATA SEQUENCE AEGEVTYMVD GSNPKVPAYR PDSFFGKYEL PNLTNKVTRV KVIVLHRLGE DATA SEQUENCE KIIEKcGAGS LLDLEKLVKA KHFAFDcVEN PRAVLFLLcS DNPNAREcRL DATA SEQUENCE A VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 I HA 0.000 nan 4.170 nan 0.000 0.288 1 I C 0.000 176.134 176.117 0.028 0.000 1.063 1 I CA 0.000 61.313 61.300 0.023 0.000 1.566 1 I CB 0.000 38.014 38.000 0.023 0.000 1.214 2 V N 9.307 129.241 119.914 0.032 0.000 2.407 2 V HA 0.665 4.784 4.120 -0.001 0.000 0.278 2 V C -2.038 174.096 176.094 0.067 0.000 1.037 2 V CA -1.512 60.815 62.300 0.045 0.000 0.900 2 V CB 1.580 33.426 31.823 0.040 0.000 0.983 2 V HN 0.605 nan 8.190 nan 0.000 0.459 3 P HA 0.145 nan 4.420 nan 0.000 0.272 3 P C -0.153 177.242 177.300 0.159 0.000 1.223 3 P CA -0.017 63.171 63.100 0.147 0.000 0.784 3 P CB 0.426 32.238 31.700 0.185 0.000 0.923 4 T N 3.396 118.071 114.554 0.202 0.000 2.928 4 T HA 0.085 4.435 4.350 -0.001 0.000 0.305 4 T C 0.861 175.668 174.700 0.179 0.000 1.035 4 T CA -0.050 62.157 62.100 0.178 0.000 1.145 4 T CB 0.000 68.993 68.868 0.208 0.000 0.963 4 T HN 0.284 nan 8.240 nan 0.000 0.545 5 R N 2.247 122.824 120.500 0.129 0.000 2.641 5 R HA 0.155 4.494 4.340 -0.001 0.000 0.269 5 R C 0.512 176.881 176.300 0.115 0.000 1.074 5 R CA -0.466 55.706 56.100 0.120 0.000 1.133 5 R CB 0.218 30.566 30.300 0.079 0.000 1.029 5 R HN 0.724 nan 8.270 nan 0.000 0.488 6 E N 1.026 121.298 120.200 0.120 0.000 2.238 6 E HA -0.257 4.093 4.350 -0.001 0.000 0.219 6 E C 0.741 177.364 176.600 0.039 0.000 1.275 6 E CA 0.082 56.525 56.400 0.072 0.000 0.714 6 E CB -0.824 28.892 29.700 0.025 0.000 1.154 6 E HN 0.459 nan 8.360 nan 0.000 0.363 7 L N 0.877 122.169 121.223 0.114 0.000 1.991 7 L HA -0.301 4.039 4.340 -0.001 0.000 0.221 7 L C 2.261 179.057 176.870 -0.124 0.000 1.079 7 L CA 2.484 57.383 54.840 0.099 0.000 0.778 7 L CB -0.317 41.887 42.059 0.241 0.000 0.893 7 L HN 0.298 nan 8.230 nan 0.000 0.437 8 E N -0.251 119.702 120.200 -0.410 0.000 2.055 8 E HA -0.285 4.065 4.350 -0.001 0.000 0.209 8 E C 1.993 178.243 176.600 -0.583 0.000 1.036 8 E CA 1.921 57.698 56.400 -1.039 0.000 0.849 8 E CB -0.386 28.798 29.700 -0.860 0.000 0.767 8 E HN 0.639 nan 8.360 nan 0.000 0.461 9 N N 0.278 118.793 118.700 -0.308 0.000 2.069 9 N HA -0.140 4.600 4.740 -0.001 0.000 0.191 9 N C 2.096 177.553 175.510 -0.088 0.000 1.031 9 N CA 0.999 53.945 53.050 -0.173 0.000 0.852 9 N CB -0.628 37.798 38.487 -0.102 0.000 1.018 9 N HN 0.016 nan 8.380 nan 0.000 0.423 10 V N 1.416 121.300 119.914 -0.050 0.000 2.287 10 V HA -0.231 3.888 4.120 -0.001 0.000 0.248 10 V C 2.073 178.175 176.094 0.014 0.000 1.053 10 V CA 1.467 63.764 62.300 -0.004 0.000 1.027 10 V CB -0.708 31.127 31.823 0.020 0.000 0.646 10 V HN 0.145 nan 8.190 nan 0.000 0.447 11 F N 0.487 120.332 119.950 -0.175 0.000 2.046 11 F HA -0.217 4.310 4.527 -0.001 0.000 0.297 11 F C 2.105 177.838 175.800 -0.112 0.000 1.123 11 F CA 1.877 59.777 58.000 -0.168 0.000 1.199 11 F CB -0.443 38.442 39.000 -0.192 0.000 0.972 11 F HN 0.014 nan 8.300 nan 0.000 0.474 12 L N -0.204 121.157 121.223 0.231 0.000 2.083 12 L HA -0.147 4.192 4.340 -0.001 0.000 0.209 12 L C 2.749 179.646 176.870 0.046 0.000 1.083 12 L CA 1.264 56.188 54.840 0.141 0.000 0.752 12 L CB -1.539 40.507 42.059 -0.023 0.000 0.899 12 L HN 0.390 nan 8.230 nan 0.000 0.433 13 G N -0.411 108.399 108.800 0.017 0.000 2.404 13 G HA2 -0.240 3.720 3.960 -0.001 0.000 0.215 13 G HA3 -0.240 3.720 3.960 -0.001 0.000 0.215 13 G C 1.731 176.667 174.900 0.060 0.000 1.174 13 G CA 0.396 45.511 45.100 0.026 0.000 0.780 13 G HN 0.201 nan 8.290 nan 0.000 0.537 14 R N -0.748 119.785 120.500 0.055 0.000 2.096 14 R HA -0.050 4.289 4.340 -0.001 0.000 0.235 14 R C 2.607 179.001 176.300 0.157 0.000 1.127 14 R CA 1.254 57.451 56.100 0.163 0.000 0.968 14 R CB -0.791 29.564 30.300 0.092 0.000 0.861 14 R HN 0.444 nan 8.270 nan 0.000 0.440 15 c N 0.501 119.092 118.600 -0.014 0.000 2.436 15 c HA -0.096 4.474 4.570 -0.001 0.000 0.277 15 c C 2.499 176.631 174.090 0.070 0.000 1.241 15 c CA 1.049 57.356 56.329 -0.036 0.000 1.721 15 c CB -0.597 41.860 42.510 -0.088 0.000 2.043 15 c HN 0.401 nan 8.230 nan 0.000 0.472 16 K N 0.846 121.287 120.400 0.068 0.000 2.032 16 K HA -0.185 4.134 4.320 -0.001 0.000 0.209 16 K C 1.796 178.438 176.600 0.070 0.000 1.048 16 K CA 2.390 58.717 56.287 0.067 0.000 0.927 16 K CB -0.615 31.914 32.500 0.049 0.000 0.712 16 K HN 0.615 nan 8.250 nan 0.000 0.441 17 D N -0.852 119.598 120.400 0.082 0.000 2.133 17 D HA -0.235 4.405 4.640 -0.001 0.000 0.195 17 D C 1.790 178.100 176.300 0.017 0.000 0.997 17 D CA 1.293 55.331 54.000 0.063 0.000 0.840 17 D CB -0.259 40.613 40.800 0.120 0.000 0.947 17 D HN 0.355 nan 8.370 nan 0.000 0.452 18 Y N 1.335 121.569 120.300 -0.110 0.000 2.089 18 Y HA -0.135 4.415 4.550 -0.001 0.000 0.282 18 Y C 2.396 178.237 175.900 -0.098 0.000 1.139 18 Y CA 2.420 60.394 58.100 -0.211 0.000 1.123 18 Y CB -0.659 37.646 38.460 -0.258 0.000 0.980 18 Y HN 0.050 nan 8.280 nan 0.000 0.493 19 E N -0.104 120.243 120.200 0.245 0.000 2.068 19 E HA -0.277 4.073 4.350 -0.001 0.000 0.207 19 E C 1.913 178.545 176.600 0.053 0.000 1.032 19 E CA 2.419 58.913 56.400 0.156 0.000 0.839 19 E CB -0.330 29.433 29.700 0.104 0.000 0.758 19 E HN 0.474 nan 8.360 nan 0.000 0.457 20 I N 0.183 120.764 120.570 0.018 0.000 2.617 20 I HA -0.095 4.074 4.170 -0.001 0.000 0.256 20 I C 2.374 178.458 176.117 -0.055 0.000 1.167 20 I CA 1.730 63.022 61.300 -0.012 0.000 1.469 20 I CB -0.812 37.185 38.000 -0.005 0.000 1.098 20 I HN 0.371 nan 8.210 nan 0.000 0.436 21 T N -3.699 110.794 114.554 -0.102 0.000 3.130 21 T HA 0.219 4.568 4.350 -0.001 0.000 0.288 21 T C 1.627 176.166 174.700 -0.268 0.000 0.936 21 T CA -0.386 61.625 62.100 -0.149 0.000 0.897 21 T CB 0.510 69.311 68.868 -0.112 0.000 1.178 21 T HN -0.079 nan 8.240 nan 0.000 0.543 22 R N 0.963 121.205 120.500 -0.430 0.000 2.048 22 R HA 0.243 4.582 4.340 -0.001 0.000 0.224 22 R C 0.207 176.058 176.300 -0.749 0.000 1.163 22 R CA 1.141 56.831 56.100 -0.684 0.000 0.956 22 R CB -0.680 28.986 30.300 -1.057 0.000 0.849 22 R HN 0.497 nan 8.270 nan 0.000 0.435 23 Y N 0.838 120.806 120.300 -0.553 0.000 2.669 23 Y HA 0.294 4.843 4.550 -0.001 0.000 0.302 23 Y C 1.448 177.239 175.900 -0.181 0.000 1.000 23 Y CA -0.356 57.570 58.100 -0.290 0.000 1.222 23 Y CB -0.214 38.112 38.460 -0.224 0.000 1.209 23 Y HN -0.096 nan 8.280 nan 0.000 0.571 24 L N -0.309 120.856 121.223 -0.096 0.000 2.085 24 L HA -0.331 4.008 4.340 -0.001 0.000 0.218 24 L C 1.378 178.242 176.870 -0.010 0.000 1.080 24 L CA 1.735 56.546 54.840 -0.050 0.000 0.776 24 L CB -0.050 41.966 42.059 -0.073 0.000 0.891 24 L HN 0.366 nan 8.230 nan 0.000 0.437 25 D N -1.015 119.377 120.400 -0.013 0.000 2.346 25 D HA 0.041 4.680 4.640 -0.001 0.000 0.206 25 D C 2.010 178.327 176.300 0.027 0.000 1.001 25 D CA 0.652 54.652 54.000 0.001 0.000 0.871 25 D CB 0.444 41.233 40.800 -0.017 0.000 0.943 25 D HN 0.295 nan 8.370 nan 0.000 0.518 26 I N -0.001 120.611 120.570 0.070 0.000 2.628 26 I HA 0.043 4.213 4.170 -0.001 0.000 0.255 26 I C 0.841 177.006 176.117 0.079 0.000 1.119 26 I CA 0.583 61.935 61.300 0.088 0.000 1.448 26 I CB 0.240 38.337 38.000 0.163 0.000 1.133 26 I HN -0.196 nan 8.210 nan 0.000 0.438 27 L N 0.509 121.795 121.223 0.105 0.000 2.354 27 L HA 0.488 4.827 4.340 -0.001 0.000 0.269 27 L C -2.463 174.465 176.870 0.096 0.000 1.005 27 L CA -1.957 52.939 54.840 0.092 0.000 0.819 27 L CB 1.710 43.831 42.059 0.103 0.000 1.311 27 L HN -0.194 nan 8.230 nan 0.000 0.423 28 P HA 0.204 nan 4.420 nan 0.000 0.272 28 P C -0.989 176.370 177.300 0.098 0.000 1.230 28 P CA -0.596 62.546 63.100 0.071 0.000 0.788 28 P CB 0.475 32.207 31.700 0.053 0.000 0.949 29 R N 0.754 121.304 120.500 0.083 0.000 2.531 29 R HA 0.389 4.728 4.340 -0.001 0.000 0.273 29 R C -0.113 176.227 176.300 0.068 0.000 1.070 29 R CA -0.883 55.275 56.100 0.097 0.000 1.112 29 R CB 0.240 30.584 30.300 0.074 0.000 1.049 29 R HN 0.280 nan 8.270 nan 0.000 0.508 30 V N 2.093 122.042 119.914 0.058 0.000 2.785 30 V HA 0.135 4.255 4.120 -0.001 0.000 0.300 30 V C 1.851 177.962 176.094 0.030 0.000 1.062 30 V CA -0.113 62.202 62.300 0.026 0.000 1.029 30 V CB 1.508 33.324 31.823 -0.012 0.000 1.024 30 V HN 0.743 nan 8.190 nan 0.000 0.477 31 R N 2.012 122.526 120.500 0.023 0.000 2.073 31 R HA 0.008 4.347 4.340 -0.001 0.000 0.229 31 R C 0.941 177.261 176.300 0.033 0.000 1.120 31 R CA 1.063 57.179 56.100 0.028 0.000 0.967 31 R CB -0.060 30.254 30.300 0.024 0.000 0.862 31 R HN 0.790 nan 8.270 nan 0.000 0.436 32 S N 1.538 117.257 115.700 0.032 0.000 2.585 32 S HA 0.015 4.484 4.470 -0.001 0.000 0.273 32 S C -0.333 174.306 174.600 0.064 0.000 1.339 32 S CA -0.495 57.733 58.200 0.048 0.000 1.028 32 S CB 0.896 64.126 63.200 0.051 0.000 0.906 32 S HN 0.391 nan 8.310 nan 0.000 0.528 33 D N -0.117 120.329 120.400 0.077 0.000 2.387 33 D HA 0.137 4.777 4.640 -0.001 0.000 0.251 33 D C 0.763 177.143 176.300 0.133 0.000 1.141 33 D CA -0.698 53.355 54.000 0.088 0.000 0.987 33 D CB 0.855 41.700 40.800 0.075 0.000 1.116 33 D HN 0.426 nan 8.370 nan 0.000 0.491 34 c N 0.254 118.941 118.600 0.146 0.000 2.401 34 c HA -0.146 4.424 4.570 -0.001 0.000 0.276 34 c C 3.040 177.299 174.090 0.281 0.000 1.233 34 c CA 1.125 57.591 56.329 0.229 0.000 1.753 34 c CB -1.265 41.356 42.510 0.186 0.000 2.029 34 c HN 0.679 nan 8.230 nan 0.000 0.478 35 S N 0.967 116.779 115.700 0.186 0.000 2.370 35 S HA -0.144 4.326 4.470 -0.001 0.000 0.226 35 S C 2.165 176.893 174.600 0.213 0.000 1.033 35 S CA 1.441 59.751 58.200 0.183 0.000 1.011 35 S CB -0.484 62.782 63.200 0.109 0.000 0.852 35 S HN 0.743 nan 8.310 nan 0.000 0.457 36 A N 1.400 124.325 122.820 0.174 0.000 1.898 36 A HA 0.038 4.357 4.320 -0.001 0.000 0.216 36 A C 2.123 179.830 177.584 0.206 0.000 1.181 36 A CA 1.064 53.192 52.037 0.151 0.000 0.620 36 A CB -0.704 18.364 19.000 0.113 0.000 0.819 36 A HN 0.444 nan 8.150 nan 0.000 0.442 37 L N -1.582 119.815 121.223 0.289 0.000 2.083 37 L HA -0.200 4.140 4.340 -0.001 0.000 0.209 37 L C 2.593 179.748 176.870 0.474 0.000 1.083 37 L CA 1.336 56.445 54.840 0.449 0.000 0.752 37 L CB -0.448 41.927 42.059 0.527 0.000 0.899 37 L HN 0.800 nan 8.230 nan 0.000 0.433 38 W N 1.693 123.042 121.300 0.082 0.000 2.355 38 W HA -0.239 4.420 4.660 -0.001 0.000 0.309 38 W C 2.273 178.718 176.519 -0.124 0.000 1.206 38 W CA 1.478 58.607 57.345 -0.361 0.000 1.284 38 W CB -0.030 29.199 29.460 -0.385 0.000 1.145 38 W HN 0.080 nan 8.180 nan 0.000 0.502 39 K N 0.199 120.542 120.400 -0.096 0.000 2.032 39 K HA -0.225 4.095 4.320 -0.001 0.000 0.209 39 K C 1.597 178.103 176.600 -0.156 0.000 1.048 39 K CA 2.121 58.312 56.287 -0.160 0.000 0.927 39 K CB -0.526 31.977 32.500 0.006 0.000 0.712 39 K HN 0.020 nan 8.250 nan 0.000 0.441 40 D N 0.091 120.497 120.400 0.011 0.000 2.149 40 D HA -0.172 4.468 4.640 -0.001 0.000 0.198 40 D C 1.715 178.038 176.300 0.039 0.000 0.990 40 D CA 1.020 55.073 54.000 0.088 0.000 0.839 40 D CB -0.123 40.832 40.800 0.258 0.000 0.948 40 D HN 0.111 nan 8.370 nan 0.000 0.460 41 F N 0.295 120.099 119.950 -0.242 0.000 2.206 41 F HA -0.102 4.424 4.527 -0.001 0.000 0.298 41 F C 1.983 177.459 175.800 -0.540 0.000 1.090 41 F CA 0.676 58.358 58.000 -0.530 0.000 1.323 41 F CB -0.268 38.159 39.000 -0.956 0.000 1.028 41 F HN -0.196 nan 8.300 nan 0.000 0.492 42 F N 2.358 121.599 119.950 -1.182 0.000 2.128 42 F HA -0.086 4.441 4.527 -0.001 0.000 0.295 42 F C 2.586 177.676 175.800 -1.184 0.000 1.100 42 F CA 2.078 59.170 58.000 -1.514 0.000 1.260 42 F CB -0.820 37.282 39.000 -1.497 0.000 1.009 42 F HN 0.043 nan 8.300 nan 0.000 0.476 43 K N 0.437 120.445 120.400 -0.655 0.000 2.218 43 K HA -0.150 4.170 4.320 -0.001 0.000 0.205 43 K C 2.041 178.295 176.600 -0.577 0.000 1.046 43 K CA 1.413 57.385 56.287 -0.526 0.000 0.933 43 K CB -0.899 31.445 32.500 -0.260 0.000 0.728 43 K HN 0.229 nan 8.250 nan 0.000 0.454 44 A N 1.420 123.874 122.820 -0.611 0.000 1.940 44 A HA -0.117 4.203 4.320 -0.001 0.000 0.219 44 A C 1.782 179.025 177.584 -0.567 0.000 1.176 44 A CA 1.586 53.257 52.037 -0.611 0.000 0.631 44 A CB -0.613 17.852 19.000 -0.891 0.000 0.814 44 A HN 0.701 nan 8.150 nan 0.000 0.446 45 F N -1.446 118.106 119.950 -0.664 0.000 2.831 45 F HA 0.333 4.859 4.527 -0.001 0.000 0.334 45 F C 0.698 176.208 175.800 -0.483 0.000 1.071 45 F CA -0.220 57.501 58.000 -0.464 0.000 1.172 45 F CB -0.553 38.282 39.000 -0.276 0.000 1.054 45 F HN 0.052 nan 8.300 nan 0.000 0.572 46 S N 0.542 115.365 115.700 -1.461 0.000 2.562 46 S HA 0.285 4.754 4.470 -0.001 0.000 0.281 46 S C 0.110 174.323 174.600 -0.645 0.000 1.333 46 S CA -0.117 57.248 58.200 -1.392 0.000 1.052 46 S CB -0.050 61.724 63.200 -2.375 0.000 0.884 46 S HN 0.382 nan 8.310 nan 0.000 0.506 47 F N -1.131 118.648 119.950 -0.285 0.000 2.973 47 F HA -0.201 4.326 4.527 -0.001 0.000 0.299 47 F C 0.578 176.309 175.800 -0.115 0.000 0.737 47 F CA 1.226 59.139 58.000 -0.145 0.000 1.151 47 F CB -2.208 36.706 39.000 -0.143 0.000 1.440 47 F HN 0.641 nan 8.300 nan 0.000 0.367 48 K N -0.212 120.174 120.400 -0.024 0.000 2.280 48 K HA 0.470 4.790 4.320 -0.001 0.000 0.234 48 K C 0.308 176.912 176.600 0.007 0.000 1.028 48 K CA -1.217 55.064 56.287 -0.010 0.000 0.882 48 K CB 0.837 33.308 32.500 -0.048 0.000 1.194 48 K HN -0.152 nan 8.250 nan 0.000 0.458 49 N N 2.209 120.916 118.700 0.011 0.000 2.525 49 N HA 0.070 4.809 4.740 -0.001 0.000 0.271 49 N C -1.701 173.823 175.510 0.022 0.000 1.194 49 N CA -1.478 51.583 53.050 0.018 0.000 0.964 49 N CB 0.667 39.161 38.487 0.012 0.000 1.126 49 N HN 0.364 nan 8.380 nan 0.000 0.452 50 P HA -0.150 nan 4.420 nan 0.000 0.218 50 P C 0.487 177.790 177.300 0.006 0.000 1.152 50 P CA 1.471 64.586 63.100 0.024 0.000 0.857 50 P CB 0.157 31.866 31.700 0.016 0.000 0.787 51 c N -0.190 118.410 118.600 0.000 0.000 2.559 51 c HA 0.195 4.765 4.570 -0.001 0.000 0.300 51 c C 1.172 175.259 174.090 -0.005 0.000 1.288 51 c CA -0.391 55.932 56.329 -0.009 0.000 1.699 51 c CB -2.012 40.490 42.510 -0.013 0.000 1.819 51 c HN 0.238 nan 8.230 nan 0.000 0.600 52 D N 1.882 122.283 120.400 0.001 0.000 2.943 52 D HA 0.389 5.029 4.640 -0.001 0.000 0.249 52 D C -0.302 175.992 176.300 -0.010 0.000 1.231 52 D CA 0.497 54.494 54.000 -0.006 0.000 0.979 52 D CB -0.166 40.629 40.800 -0.009 0.000 1.053 52 D HN 0.429 nan 8.370 nan 0.000 0.504 53 L N 0.649 121.874 121.223 0.002 0.000 2.479 53 L HA 0.513 4.853 4.340 -0.001 0.000 0.255 53 L C -0.461 176.424 176.870 0.025 0.000 1.026 53 L CA -1.005 53.840 54.840 0.008 0.000 0.842 53 L CB 2.437 44.526 42.059 0.050 0.000 1.444 53 L HN -0.013 nan 8.230 nan 0.000 0.409 54 D N 0.080 120.501 120.400 0.034 0.000 2.626 54 D HA 0.198 4.838 4.640 -0.001 0.000 0.278 54 D C 0.469 176.810 176.300 0.069 0.000 1.211 54 D CA -0.645 53.380 54.000 0.041 0.000 0.903 54 D CB 1.461 42.272 40.800 0.019 0.000 1.408 54 D HN 0.219 nan 8.370 nan 0.000 0.454 55 L N 0.400 121.655 121.223 0.053 0.000 2.270 55 L HA -0.101 4.239 4.340 -0.001 0.000 0.217 55 L C 2.260 179.172 176.870 0.071 0.000 1.107 55 L CA 2.413 57.280 54.840 0.045 0.000 0.772 55 L CB -1.617 40.453 42.059 0.018 0.000 0.902 55 L HN 0.806 nan 8.230 nan 0.000 0.439 56 G N -2.124 106.711 108.800 0.058 0.000 2.603 56 G HA2 -0.089 3.870 3.960 -0.001 0.000 0.214 56 G HA3 -0.089 3.870 3.960 -0.001 0.000 0.214 56 G C 1.662 176.601 174.900 0.065 0.000 1.140 56 G CA 0.569 45.705 45.100 0.059 0.000 0.800 56 G HN 0.376 nan 8.290 nan 0.000 0.533 57 S N 0.275 115.993 115.700 0.029 0.000 2.389 57 S HA -0.185 4.284 4.470 -0.001 0.000 0.231 57 S C 1.481 176.001 174.600 -0.134 0.000 1.052 57 S CA 1.268 59.403 58.200 -0.109 0.000 1.053 57 S CB -0.382 62.677 63.200 -0.235 0.000 0.886 57 S HN 0.552 nan 8.310 nan 0.000 0.456 58 Y N 1.003 121.432 120.300 0.213 0.000 2.571 58 Y HA 0.326 4.875 4.550 -0.001 0.000 0.275 58 Y C 1.664 177.788 175.900 0.373 0.000 1.179 58 Y CA -0.535 57.757 58.100 0.319 0.000 1.242 58 Y CB -0.095 38.675 38.460 0.516 0.000 1.126 58 Y HN 0.117 nan 8.280 nan 0.000 0.524 59 K N 0.704 121.305 120.400 0.335 0.000 2.032 59 K HA -0.211 4.108 4.320 -0.001 0.000 0.209 59 K C 1.121 177.853 176.600 0.221 0.000 1.048 59 K CA 2.242 58.684 56.287 0.258 0.000 0.927 59 K CB 0.020 32.598 32.500 0.129 0.000 0.712 59 K HN 0.213 nan 8.250 nan 0.000 0.441 60 D N 0.063 120.564 120.400 0.168 0.000 2.097 60 D HA -0.172 4.467 4.640 -0.001 0.000 0.195 60 D C 1.681 178.073 176.300 0.155 0.000 0.989 60 D CA 0.974 55.051 54.000 0.127 0.000 0.827 60 D CB -0.366 40.486 40.800 0.087 0.000 0.966 60 D HN 0.217 nan 8.370 nan 0.000 0.456 61 F N 0.980 120.965 119.950 0.059 0.000 2.069 61 F HA -0.235 4.292 4.527 -0.001 0.000 0.298 61 F C 2.038 177.775 175.800 -0.105 0.000 1.113 61 F CA 1.339 59.336 58.000 -0.005 0.000 1.214 61 F CB -0.633 38.385 39.000 0.031 0.000 0.978 61 F HN -0.165 nan 8.300 nan 0.000 0.474 62 F N 0.554 120.503 119.950 -0.003 0.000 2.269 62 F HA -0.153 4.374 4.527 -0.001 0.000 0.301 62 F C 2.510 178.219 175.800 -0.151 0.000 1.082 62 F CA 1.694 59.580 58.000 -0.189 0.000 1.360 62 F CB -1.397 37.575 39.000 -0.046 0.000 1.041 62 F HN -0.046 nan 8.300 nan 0.000 0.512 63 T N -1.353 113.235 114.554 0.058 0.000 2.777 63 T HA -0.137 4.213 4.350 -0.001 0.000 0.266 63 T C 2.227 176.912 174.700 -0.026 0.000 1.040 63 T CA 1.681 63.802 62.100 0.035 0.000 1.141 63 T CB -0.336 68.559 68.868 0.045 0.000 0.868 63 T HN 0.165 nan 8.240 nan 0.000 0.444 64 S N 1.289 116.942 115.700 -0.079 0.000 2.406 64 S HA 0.116 4.586 4.470 -0.001 0.000 0.228 64 S C 2.239 176.741 174.600 -0.164 0.000 1.020 64 S CA 0.768 58.914 58.200 -0.089 0.000 0.965 64 S CB -0.192 62.976 63.200 -0.054 0.000 0.798 64 S HN 0.552 nan 8.310 nan 0.000 0.488 65 A N 0.301 122.916 122.820 -0.342 0.000 2.267 65 A HA 0.270 4.589 4.320 -0.001 0.000 0.213 65 A C 0.929 178.412 177.584 -0.168 0.000 1.192 65 A CA -0.070 51.747 52.037 -0.367 0.000 0.851 65 A CB -0.046 18.463 19.000 -0.819 0.000 0.881 65 A HN 0.305 nan 8.150 nan 0.000 0.494 66 Q N 1.514 121.273 119.800 -0.068 0.000 2.281 66 Q HA 0.283 4.623 4.340 -0.001 0.000 0.267 66 Q C -0.390 175.627 176.000 0.028 0.000 1.053 66 Q CA 0.592 56.414 55.803 0.031 0.000 0.905 66 Q CB 0.112 28.899 28.738 0.082 0.000 1.195 66 Q HN 0.610 nan 8.270 nan 0.000 0.398 67 Q N 2.151 121.976 119.800 0.043 0.000 2.260 67 Q HA 0.272 4.612 4.340 -0.001 0.000 0.242 67 Q C -0.469 175.563 176.000 0.055 0.000 0.932 67 Q CA -0.794 55.037 55.803 0.046 0.000 0.891 67 Q CB 1.002 29.774 28.738 0.057 0.000 1.222 67 Q HN 0.498 nan 8.270 nan 0.000 0.453 68 Q N 1.220 121.046 119.800 0.043 0.000 2.337 68 Q HA 0.131 4.471 4.340 -0.001 0.000 0.270 68 Q C -1.007 175.010 176.000 0.028 0.000 1.002 68 Q CA 0.105 55.926 55.803 0.031 0.000 0.888 68 Q CB 0.570 29.322 28.738 0.024 0.000 1.222 68 Q HN 0.326 nan 8.270 nan 0.000 0.400 69 L N 6.162 127.389 121.223 0.007 0.000 2.272 69 L HA 0.339 4.678 4.340 -0.001 0.000 0.289 69 L C -1.933 174.925 176.870 -0.020 0.000 1.032 69 L CA -2.058 52.778 54.840 -0.006 0.000 0.810 69 L CB 0.856 42.880 42.059 -0.058 0.000 1.205 69 L HN 0.423 nan 8.230 nan 0.000 0.422 70 P HA -0.114 nan 4.420 nan 0.000 0.257 70 P C -0.216 177.071 177.300 -0.022 0.000 1.162 70 P CA 0.037 63.132 63.100 -0.008 0.000 0.762 70 P CB 0.364 32.065 31.700 0.002 0.000 0.753 71 K N 4.282 124.670 120.400 -0.020 0.000 2.511 71 K HA -0.102 4.218 4.320 -0.001 0.000 0.280 71 K C 0.836 177.427 176.600 -0.016 0.000 1.008 71 K CA 0.133 56.406 56.287 -0.022 0.000 1.050 71 K CB -0.132 32.358 32.500 -0.015 0.000 0.889 71 K HN 0.425 nan 8.250 nan 0.000 0.484 72 N N 2.297 120.989 118.700 -0.013 0.000 2.815 72 N HA -0.211 4.529 4.740 -0.001 0.000 0.247 72 N C -0.094 175.447 175.510 0.051 0.000 1.030 72 N CA 1.252 54.310 53.050 0.014 0.000 0.881 72 N CB -0.515 37.980 38.487 0.012 0.000 1.134 72 N HN 0.659 nan 8.380 nan 0.000 0.582 73 K N 0.461 120.881 120.400 0.034 0.000 2.355 73 K HA 0.183 4.503 4.320 -0.001 0.000 0.198 73 K C 0.185 176.859 176.600 0.123 0.000 1.039 73 K CA 0.067 56.405 56.287 0.085 0.000 1.075 73 K CB 0.877 33.384 32.500 0.013 0.000 0.870 73 K HN -0.057 nan 8.250 nan 0.000 0.540 74 V N 2.814 122.717 119.914 -0.018 0.000 2.572 74 V HA 0.078 4.198 4.120 -0.001 0.000 0.291 74 V C 0.159 176.115 176.094 -0.231 0.000 1.039 74 V CA 0.285 62.477 62.300 -0.180 0.000 1.055 74 V CB 0.856 32.421 31.823 -0.430 0.000 0.969 74 V HN 0.223 nan 8.190 nan 0.000 0.482 75 M N 5.663 125.122 119.600 -0.235 0.000 2.465 75 M HA 0.665 5.144 4.480 -0.001 0.000 0.316 75 M C -1.909 174.251 176.300 -0.233 0.000 1.121 75 M CA -0.339 54.823 55.300 -0.231 0.000 0.934 75 M CB 1.858 34.358 32.600 -0.167 0.000 1.692 75 M HN 0.475 nan 8.290 nan 0.000 0.444 76 F N 3.280 123.372 119.950 0.237 0.000 2.579 76 F HA 0.802 5.328 4.527 -0.001 0.000 0.324 76 F C -0.713 175.303 175.800 0.361 0.000 1.058 76 F CA -0.342 57.814 58.000 0.259 0.000 0.944 76 F CB 1.601 40.715 39.000 0.190 0.000 1.245 76 F HN 0.630 nan 8.300 nan 0.000 0.477 77 W N -0.671 120.893 121.300 0.441 0.000 3.075 77 W HA 0.776 5.435 4.660 -0.000 0.000 0.334 77 W C -1.957 174.743 176.519 0.302 0.000 1.243 77 W CA -1.303 56.186 57.345 0.240 0.000 1.170 77 W CB 1.367 30.856 29.460 0.049 0.000 1.452 77 W HN 0.366 nan 8.180 nan 0.000 0.572 78 S N 0.172 116.095 115.700 0.373 0.000 2.619 78 S HA 0.499 4.968 4.470 -0.001 0.000 0.280 78 S C 0.374 175.160 174.600 0.310 0.000 1.150 78 S CA 0.055 58.415 58.200 0.267 0.000 0.978 78 S CB 1.253 64.570 63.200 0.195 0.000 1.041 78 S HN 1.483 nan 8.310 nan 0.000 0.485 79 G N 1.525 110.548 108.800 0.372 0.000 2.296 79 G HA2 -0.229 3.731 3.960 -0.001 0.000 0.282 79 G HA3 -0.229 3.731 3.960 -0.001 0.000 0.282 79 G C 0.370 175.401 174.900 0.218 0.000 1.014 79 G CA 0.784 46.042 45.100 0.264 0.000 0.812 79 G HN 1.664 nan 8.290 nan 0.000 0.508 80 V N -4.592 115.495 119.914 0.289 0.000 3.028 80 V HA 0.456 4.576 4.120 -0.001 0.000 0.418 80 V C 1.254 177.318 176.094 -0.050 0.000 1.433 80 V CA 0.033 62.392 62.300 0.098 0.000 1.543 80 V CB -0.852 30.998 31.823 0.046 0.000 1.329 80 V HN 0.363 nan 8.190 nan 0.000 0.646 81 Y N 2.180 122.300 120.300 -0.300 0.000 2.030 81 Y HA -0.287 4.263 4.550 -0.001 0.000 0.272 81 Y C 2.116 177.809 175.900 -0.345 0.000 1.185 81 Y CA 2.792 60.453 58.100 -0.732 0.000 1.120 81 Y CB -0.054 38.043 38.460 -0.605 0.000 0.955 81 Y HN 0.456 nan 8.280 nan 0.000 0.495 82 D N -0.295 120.167 120.400 0.103 0.000 2.104 82 D HA -0.172 4.467 4.640 -0.001 0.000 0.194 82 D C 1.925 178.221 176.300 -0.006 0.000 0.994 82 D CA 1.909 55.954 54.000 0.076 0.000 0.830 82 D CB -0.277 40.558 40.800 0.058 0.000 0.959 82 D HN 0.493 nan 8.370 nan 0.000 0.452 83 E N 1.229 121.411 120.200 -0.031 0.000 2.077 83 E HA -0.094 4.256 4.350 -0.001 0.000 0.193 83 E C 2.082 178.652 176.600 -0.050 0.000 0.989 83 E CA 1.128 57.509 56.400 -0.032 0.000 0.800 83 E CB -0.390 29.283 29.700 -0.046 0.000 0.746 83 E HN 0.244 nan 8.360 nan 0.000 0.452 84 A N 0.623 123.353 122.820 -0.150 0.000 1.877 84 A HA -0.235 4.085 4.320 -0.001 0.000 0.216 84 A C 1.792 179.211 177.584 -0.274 0.000 1.186 84 A CA 1.959 53.865 52.037 -0.218 0.000 0.620 84 A CB -0.877 17.875 19.000 -0.413 0.000 0.822 84 A HN 0.308 nan 8.150 nan 0.000 0.443 85 H N -0.065 118.784 119.070 -0.369 0.000 2.389 85 H HA -0.061 4.495 4.556 -0.001 0.000 0.299 85 H C 1.634 176.918 175.328 -0.074 0.000 1.081 85 H CA 1.483 57.369 56.048 -0.269 0.000 1.345 85 H CB -0.024 29.483 29.762 -0.426 0.000 1.393 85 H HN 0.449 nan 8.280 nan 0.000 0.520 86 D N -0.370 120.071 120.400 0.068 0.000 2.117 86 D HA -0.181 4.459 4.640 -0.001 0.000 0.197 86 D C 1.850 178.234 176.300 0.140 0.000 0.987 86 D CA 0.997 55.053 54.000 0.093 0.000 0.829 86 D CB -0.358 40.493 40.800 0.085 0.000 0.961 86 D HN 0.361 nan 8.370 nan 0.000 0.460 87 Y N 1.717 122.021 120.300 0.006 0.000 2.200 87 Y HA -0.087 4.463 4.550 -0.001 0.000 0.290 87 Y C 2.258 178.220 175.900 0.102 0.000 1.137 87 Y CA 1.243 59.373 58.100 0.051 0.000 1.163 87 Y CB -0.532 37.954 38.460 0.043 0.000 0.988 87 Y HN -0.073 nan 8.280 nan 0.000 0.518 88 A N 0.189 123.055 122.820 0.077 0.000 2.024 88 A HA -0.235 4.085 4.320 -0.001 0.000 0.220 88 A C 1.355 178.934 177.584 -0.009 0.000 1.164 88 A CA 1.279 53.348 52.037 0.054 0.000 0.643 88 A CB -0.943 18.062 19.000 0.008 0.000 0.806 88 A HN 0.723 nan 8.150 nan 0.000 0.451 89 N N -1.192 117.516 118.700 0.013 0.000 2.738 89 N HA -0.180 4.559 4.740 -0.001 0.000 0.249 89 N C -0.580 174.960 175.510 0.049 0.000 1.047 89 N CA 0.490 53.550 53.050 0.017 0.000 0.707 89 N CB -1.402 37.063 38.487 -0.038 0.000 0.937 89 N HN 0.459 nan 8.380 nan 0.000 0.545 90 T N -0.914 113.708 114.554 0.114 0.000 3.704 90 T HA -0.132 4.218 4.350 -0.001 0.000 0.388 90 T C 1.234 176.084 174.700 0.251 0.000 0.763 90 T CA 1.658 63.883 62.100 0.207 0.000 2.005 90 T CB -1.878 67.065 68.868 0.125 0.000 1.752 90 T HN 1.213 nan 8.240 nan 0.000 0.747 91 G N 0.414 109.337 108.800 0.206 0.000 2.220 91 G HA2 -0.414 3.546 3.960 -0.001 0.000 0.269 91 G HA3 -0.414 3.546 3.960 -0.001 0.000 0.269 91 G C 0.985 175.922 174.900 0.060 0.000 0.977 91 G CA 1.075 46.276 45.100 0.169 0.000 0.634 91 G HN 0.679 nan 8.290 nan 0.000 0.539 92 R N 0.026 120.534 120.500 0.013 0.000 2.075 92 R HA 0.078 4.418 4.340 -0.001 0.000 0.232 92 R C 2.546 178.757 176.300 -0.148 0.000 1.126 92 R CA 1.745 57.812 56.100 -0.056 0.000 0.963 92 R CB -0.156 30.108 30.300 -0.059 0.000 0.858 92 R HN 0.471 nan 8.270 nan 0.000 0.435 93 K N -1.676 118.588 120.400 -0.226 0.000 2.190 93 K HA 0.078 4.397 4.320 -0.001 0.000 0.202 93 K C -0.450 175.743 176.600 -0.677 0.000 1.045 93 K CA 0.619 56.608 56.287 -0.497 0.000 0.976 93 K CB 0.540 32.663 32.500 -0.628 0.000 0.849 93 K HN -0.076 nan 8.250 nan 0.000 0.468 94 Y N -0.046 120.179 120.300 -0.125 0.000 2.588 94 Y HA 0.326 4.876 4.550 -0.001 0.000 0.343 94 Y C -0.367 175.507 175.900 -0.044 0.000 1.065 94 Y CA -1.590 56.460 58.100 -0.083 0.000 1.038 94 Y CB 1.263 39.671 38.460 -0.087 0.000 1.297 94 Y HN -0.045 nan 8.280 nan 0.000 0.467 95 I N -0.231 120.428 120.570 0.150 0.000 2.676 95 I HA 0.938 5.107 4.170 -0.001 0.000 0.309 95 I C -0.242 175.953 176.117 0.131 0.000 0.990 95 I CA -0.474 60.892 61.300 0.109 0.000 1.168 95 I CB 2.147 40.197 38.000 0.084 0.000 1.343 95 I HN 0.683 nan 8.210 nan 0.000 0.482 96 T N 1.712 116.323 114.554 0.095 0.000 2.888 96 T HA 0.354 4.703 4.350 -0.001 0.000 0.288 96 T C 0.616 175.280 174.700 -0.060 0.000 1.063 96 T CA -0.758 61.388 62.100 0.076 0.000 1.010 96 T CB 1.568 70.402 68.868 -0.057 0.000 1.214 96 T HN 0.736 nan 8.240 nan 0.000 0.533 97 L N 0.844 121.843 121.223 -0.373 0.000 2.043 97 L HA -0.012 4.328 4.340 -0.001 0.000 0.212 97 L C 2.175 179.043 176.870 -0.003 0.000 1.075 97 L CA 2.042 56.517 54.840 -0.609 0.000 0.752 97 L CB -1.160 40.659 42.059 -0.400 0.000 0.891 97 L HN 0.785 nan 8.230 nan 0.000 0.432 98 E N -0.277 120.050 120.200 0.213 0.000 2.409 98 E HA -0.140 4.209 4.350 -0.001 0.000 0.198 98 E C 1.622 178.397 176.600 0.292 0.000 1.024 98 E CA 0.947 57.531 56.400 0.306 0.000 0.861 98 E CB -0.343 29.548 29.700 0.318 0.000 0.788 98 E HN 0.580 nan 8.360 nan 0.000 0.521 99 D N 0.027 120.522 120.400 0.158 0.000 2.348 99 D HA -0.026 4.613 4.640 -0.001 0.000 0.211 99 D C 0.654 176.839 176.300 -0.193 0.000 0.998 99 D CA 0.584 54.556 54.000 -0.045 0.000 0.873 99 D CB 0.110 40.812 40.800 -0.163 0.000 0.925 99 D HN 0.252 nan 8.370 nan 0.000 0.524 100 T N -1.162 113.395 114.554 0.005 0.000 2.849 100 T HA 0.134 4.483 4.350 -0.001 0.000 0.284 100 T C 1.422 176.061 174.700 -0.101 0.000 1.004 100 T CA -0.793 61.309 62.100 0.002 0.000 1.021 100 T CB 1.797 70.707 68.868 0.069 0.000 1.013 100 T HN -0.202 nan 8.240 nan 0.000 0.527 101 L N 2.166 123.136 121.223 -0.421 0.000 1.978 101 L HA 0.059 4.399 4.340 -0.001 0.000 0.218 101 L C -0.871 175.842 176.870 -0.261 0.000 1.075 101 L CA 2.187 56.555 54.840 -0.785 0.000 0.767 101 L CB -1.785 39.904 42.059 -0.616 0.000 0.890 101 L HN 0.582 nan 8.230 nan 0.000 0.434 102 P HA -0.092 nan 4.420 nan 0.000 0.215 102 P C 1.609 179.086 177.300 0.295 0.000 1.153 102 P CA 1.840 65.029 63.100 0.148 0.000 0.853 102 P CB -0.407 31.424 31.700 0.218 0.000 0.788 103 G N -1.473 107.522 108.800 0.325 0.000 2.402 103 G HA2 -0.289 3.670 3.960 -0.001 0.000 0.216 103 G HA3 -0.289 3.670 3.960 -0.001 0.000 0.216 103 G C 1.595 176.776 174.900 0.469 0.000 1.162 103 G CA 0.487 45.908 45.100 0.534 0.000 0.777 103 G HN 0.234 nan 8.290 nan 0.000 0.539 104 Y N 0.836 121.257 120.300 0.201 0.000 2.181 104 Y HA -0.051 4.498 4.550 -0.001 0.000 0.288 104 Y C 2.895 178.867 175.900 0.120 0.000 1.146 104 Y CA 1.780 60.005 58.100 0.208 0.000 1.164 104 Y CB -0.062 38.577 38.460 0.297 0.000 0.982 104 Y HN 0.126 nan 8.280 nan 0.000 0.515 105 M N -0.880 118.832 119.600 0.187 0.000 2.099 105 M HA -0.192 4.288 4.480 -0.001 0.000 0.262 105 M C 1.256 177.497 176.300 -0.099 0.000 1.067 105 M CA 1.261 56.514 55.300 -0.079 0.000 1.124 105 M CB -0.199 32.156 32.600 -0.409 0.000 1.353 105 M HN 0.209 nan 8.290 nan 0.000 0.410 106 L N -0.242 121.008 121.223 0.044 0.000 2.592 106 L HA 0.125 4.465 4.340 -0.001 0.000 0.227 106 L C 0.399 177.566 176.870 0.495 0.000 1.127 106 L CA 0.168 55.077 54.840 0.116 0.000 0.884 106 L CB -1.974 39.991 42.059 -0.157 0.000 1.065 106 L HN 0.238 nan 8.230 nan 0.000 0.457 107 N N 0.710 119.676 118.700 0.443 0.000 2.365 107 N HA -0.100 4.639 4.740 -0.001 0.000 0.265 107 N C 0.988 176.622 175.510 0.206 0.000 1.288 107 N CA 0.960 54.228 53.050 0.363 0.000 0.869 107 N CB 0.431 39.026 38.487 0.181 0.000 1.071 107 N HN 0.153 nan 8.380 nan 0.000 0.480 108 S N -0.078 115.727 115.700 0.175 0.000 2.929 108 S HA -0.222 4.248 4.470 -0.001 0.000 0.271 108 S C 0.259 174.963 174.600 0.173 0.000 1.295 108 S CA 0.685 58.939 58.200 0.091 0.000 1.277 108 S CB -1.731 61.473 63.200 0.006 0.000 1.557 108 S HN 0.552 nan 8.310 nan 0.000 0.666 109 L N 1.501 122.912 121.223 0.314 0.000 2.436 109 L HA 0.534 4.873 4.340 -0.001 0.000 0.265 109 L C 0.336 177.466 176.870 0.433 0.000 1.168 109 L CA -0.438 54.624 54.840 0.370 0.000 0.815 109 L CB 0.601 42.888 42.059 0.380 0.000 1.109 109 L HN 0.037 nan 8.230 nan 0.000 0.462 110 V N 1.108 121.244 119.914 0.370 0.000 2.531 110 V HA 0.533 4.653 4.120 -0.001 0.000 0.301 110 V C -0.925 175.375 176.094 0.343 0.000 1.034 110 V CA -0.434 61.975 62.300 0.181 0.000 0.865 110 V CB 1.435 33.314 31.823 0.092 0.000 0.995 110 V HN 0.892 nan 8.190 nan 0.000 0.424 111 W N 4.337 125.630 121.300 -0.011 0.000 3.066 111 W HA 0.789 5.448 4.660 -0.001 0.000 0.330 111 W C -1.220 175.205 176.519 -0.158 0.000 1.253 111 W CA -1.071 56.242 57.345 -0.053 0.000 1.187 111 W CB 0.926 30.299 29.460 -0.145 0.000 1.434 111 W HN 0.890 nan 8.180 nan 0.000 0.572 112 c N 0.693 119.352 118.600 0.099 0.000 3.303 112 c HA 0.921 5.490 4.570 -0.001 0.000 0.340 112 c C 0.395 174.662 174.090 0.295 0.000 1.274 112 c CA -0.188 56.154 56.329 0.022 0.000 1.234 112 c CB 1.197 43.695 42.510 -0.020 0.000 1.532 112 c HN 1.522 nan 8.230 nan 0.000 0.483 113 G N 0.658 109.647 108.800 0.315 0.000 2.547 113 G HA2 0.679 4.638 3.960 -0.001 0.000 0.291 113 G HA3 0.679 4.638 3.960 -0.001 0.000 0.291 113 G C -0.950 174.019 174.900 0.115 0.000 1.211 113 G CA -0.149 45.118 45.100 0.278 0.000 0.950 113 G HN 1.327 nan 8.290 nan 0.000 0.504 114 Q N -1.534 118.291 119.800 0.041 0.000 2.418 114 Q HA 0.436 4.775 4.340 -0.001 0.000 0.282 114 Q C 0.156 176.169 176.000 0.022 0.000 1.044 114 Q CA -1.022 54.796 55.803 0.025 0.000 0.813 114 Q CB 1.933 30.677 28.738 0.011 0.000 1.428 114 Q HN 0.443 nan 8.270 nan 0.000 0.402 115 R N 0.407 120.946 120.500 0.065 0.000 2.119 115 R HA 0.189 4.528 4.340 -0.001 0.000 0.222 115 R C 0.562 176.995 176.300 0.220 0.000 1.088 115 R CA 0.940 57.122 56.100 0.137 0.000 0.984 115 R CB 0.027 30.380 30.300 0.088 0.000 0.884 115 R HN 0.652 nan 8.270 nan 0.000 0.447 116 A N 2.148 125.050 122.820 0.137 0.000 2.407 116 A HA 0.114 4.434 4.320 -0.001 0.000 0.248 116 A C -0.085 177.623 177.584 0.207 0.000 1.082 116 A CA -0.508 51.615 52.037 0.143 0.000 0.785 116 A CB 0.179 19.221 19.000 0.070 0.000 1.020 116 A HN 0.242 nan 8.150 nan 0.000 0.489 117 N N 2.338 121.197 118.700 0.264 0.000 2.345 117 N HA 0.030 4.769 4.740 -0.001 0.000 0.243 117 N C -1.565 174.022 175.510 0.129 0.000 1.246 117 N CA -0.315 52.936 53.050 0.334 0.000 0.863 117 N CB 0.526 39.163 38.487 0.250 0.000 1.096 117 N HN 0.501 nan 8.380 nan 0.000 0.446 118 P HA 0.033 nan 4.420 nan 0.000 0.242 118 P C 0.610 177.967 177.300 0.095 0.000 1.197 118 P CA 0.727 63.958 63.100 0.218 0.000 0.765 118 P CB 0.390 32.205 31.700 0.190 0.000 0.936 119 G N -0.357 108.309 108.800 -0.223 0.000 2.201 119 G HA2 -0.157 3.803 3.960 -0.001 0.000 0.212 119 G HA3 -0.157 3.803 3.960 -0.001 0.000 0.212 119 G C -0.175 174.585 174.900 -0.234 0.000 0.994 119 G CA -0.072 44.455 45.100 -0.955 0.000 0.644 119 G HN 0.460 nan 8.290 nan 0.000 0.508 120 F N -0.635 119.238 119.950 -0.128 0.000 2.631 120 F HA 0.774 5.301 4.527 -0.001 0.000 0.308 120 F C -0.990 174.879 175.800 0.114 0.000 1.097 120 F CA -2.704 55.347 58.000 0.085 0.000 0.952 120 F CB 0.679 39.894 39.000 0.358 0.000 1.307 120 F HN -0.052 nan 8.300 nan 0.000 0.450 121 N N 1.392 120.148 118.700 0.093 0.000 2.472 121 N HA 0.224 4.964 4.740 -0.001 0.000 0.277 121 N C -0.224 175.291 175.510 0.007 0.000 1.081 121 N CA 0.037 53.074 53.050 -0.022 0.000 0.973 121 N CB 1.348 39.860 38.487 0.042 0.000 1.105 121 N HN 0.924 nan 8.380 nan 0.000 0.470 122 E N 1.743 121.891 120.200 -0.087 0.000 2.562 122 E HA 0.112 4.461 4.350 -0.001 0.000 0.214 122 E C 0.563 177.176 176.600 0.023 0.000 0.979 122 E CA 0.033 56.432 56.400 -0.002 0.000 1.002 122 E CB 0.894 30.550 29.700 -0.074 0.000 1.048 122 E HN 0.511 nan 8.360 nan 0.000 0.488 123 K N 0.217 120.621 120.400 0.007 0.000 2.190 123 K HA 0.175 4.495 4.320 -0.001 0.000 0.202 123 K C 0.389 177.006 176.600 0.029 0.000 1.045 123 K CA 0.431 56.727 56.287 0.015 0.000 0.976 123 K CB 1.242 33.743 32.500 0.002 0.000 0.849 123 K HN -0.099 nan 8.250 nan 0.000 0.468 124 V N 0.006 119.938 119.914 0.030 0.000 3.178 124 V HA 0.348 4.468 4.120 -0.001 0.000 0.302 124 V C -1.881 174.235 176.094 0.037 0.000 1.262 124 V CA -0.839 61.481 62.300 0.033 0.000 1.030 124 V CB 2.025 33.862 31.823 0.023 0.000 1.074 124 V HN 0.203 nan 8.190 nan 0.000 0.438 125 c N 5.586 124.205 118.600 0.032 0.000 2.634 125 c HA 0.700 5.269 4.570 -0.001 0.000 0.313 125 c C -2.454 171.645 174.090 0.014 0.000 1.198 125 c CA -0.947 55.393 56.329 0.019 0.000 1.605 125 c CB 2.075 44.586 42.510 0.002 0.000 2.196 125 c HN 0.862 nan 8.230 nan 0.000 0.486 126 P HA 0.088 nan 4.420 nan 0.000 0.270 126 P C -0.959 176.358 177.300 0.028 0.000 1.223 126 P CA 0.324 63.432 63.100 0.014 0.000 0.785 126 P CB 0.609 32.311 31.700 0.004 0.000 0.923 127 D N 0.285 120.713 120.400 0.045 0.000 2.341 127 D HA 0.024 4.664 4.640 -0.001 0.000 0.245 127 D C 1.188 177.563 176.300 0.126 0.000 1.106 127 D CA -0.414 53.638 54.000 0.087 0.000 0.905 127 D CB 0.204 41.052 40.800 0.081 0.000 1.202 127 D HN 0.219 nan 8.370 nan 0.000 0.426 128 F N 3.075 123.027 119.950 0.004 0.000 2.067 128 F HA -0.367 4.159 4.527 -0.000 0.000 0.295 128 F C 1.920 177.739 175.800 0.032 0.000 1.142 128 F CA 2.168 60.181 58.000 0.023 0.000 1.230 128 F CB -0.348 38.669 39.000 0.029 0.000 0.941 128 F HN 0.449 nan 8.300 nan 0.000 0.518 129 K N -0.234 120.314 120.400 0.246 0.000 2.366 129 K HA -0.155 4.165 4.320 -0.001 0.000 0.202 129 K C 1.792 178.413 176.600 0.035 0.000 1.045 129 K CA 1.770 58.134 56.287 0.129 0.000 0.934 129 K CB -1.186 31.411 32.500 0.161 0.000 0.746 129 K HN 0.400 nan 8.250 nan 0.000 0.470 130 T N 0.076 114.644 114.554 0.024 0.000 2.904 130 T HA -0.030 4.320 4.350 -0.001 0.000 0.267 130 T C 0.987 175.674 174.700 -0.021 0.000 1.059 130 T CA 0.667 62.770 62.100 0.006 0.000 1.137 130 T CB -0.176 68.699 68.868 0.011 0.000 0.879 130 T HN 0.212 nan 8.240 nan 0.000 0.467 131 c N 3.009 121.575 118.600 -0.056 0.000 2.351 131 c HA 0.480 5.050 4.570 -0.001 0.000 0.359 131 c C -1.952 172.089 174.090 -0.082 0.000 1.193 131 c CA -1.923 54.366 56.329 -0.067 0.000 2.270 131 c CB 0.995 43.455 42.510 -0.083 0.000 2.369 131 c HN 0.323 nan 8.230 nan 0.000 0.553 132 P HA 0.087 nan 4.420 nan 0.000 0.272 132 P C 0.835 178.093 177.300 -0.069 0.000 1.223 132 P CA 0.109 63.180 63.100 -0.048 0.000 0.784 132 P CB 0.372 32.056 31.700 -0.026 0.000 0.923 133 V N 0.920 120.799 119.914 -0.059 0.000 2.282 133 V HA -0.317 3.803 4.120 -0.001 0.000 0.249 133 V C 2.533 178.613 176.094 -0.022 0.000 1.057 133 V CA 2.253 64.518 62.300 -0.058 0.000 1.032 133 V CB -2.059 29.755 31.823 -0.015 0.000 0.645 133 V HN 0.627 nan 8.190 nan 0.000 0.447 134 Q N 2.053 121.852 119.800 -0.000 0.000 2.234 134 Q HA -0.171 4.168 4.340 -0.001 0.000 0.206 134 Q C 2.047 178.064 176.000 0.029 0.000 0.980 134 Q CA 2.590 58.407 55.803 0.023 0.000 0.869 134 Q CB -0.636 28.114 28.738 0.020 0.000 0.912 134 Q HN 0.689 nan 8.270 nan 0.000 0.436 135 A N 1.652 124.475 122.820 0.005 0.000 1.887 135 A HA -0.028 4.292 4.320 -0.001 0.000 0.212 135 A C 2.287 179.876 177.584 0.009 0.000 1.198 135 A CA 0.827 52.876 52.037 0.019 0.000 0.628 135 A CB -0.495 18.501 19.000 -0.006 0.000 0.847 135 A HN 0.351 nan 8.150 nan 0.000 0.449 136 R N 0.437 120.890 120.500 -0.078 0.000 2.103 136 R HA -0.176 4.164 4.340 -0.001 0.000 0.242 136 R C 0.871 177.153 176.300 -0.029 0.000 1.142 136 R CA 2.050 58.036 56.100 -0.190 0.000 0.960 136 R CB -0.204 29.817 30.300 -0.464 0.000 0.858 136 R HN 0.629 nan 8.270 nan 0.000 0.439 137 E N -0.315 119.922 120.200 0.062 0.000 2.501 137 E HA 0.019 4.369 4.350 -0.001 0.000 0.200 137 E C 1.208 177.880 176.600 0.120 0.000 1.016 137 E CA -0.014 56.513 56.400 0.212 0.000 0.921 137 E CB 0.733 30.540 29.700 0.179 0.000 1.034 137 E HN 0.234 nan 8.360 nan 0.000 0.468 138 S N 0.706 116.493 115.700 0.146 0.000 2.372 138 S HA -0.232 4.237 4.470 -0.001 0.000 0.227 138 S C 1.600 176.359 174.600 0.264 0.000 1.044 138 S CA 1.409 59.733 58.200 0.207 0.000 1.050 138 S CB -0.121 63.266 63.200 0.311 0.000 0.901 138 S HN 0.445 nan 8.310 nan 0.000 0.447 139 F N -0.022 119.987 119.950 0.098 0.000 2.104 139 F HA 0.142 4.669 4.527 -0.001 0.000 0.288 139 F C 1.814 177.503 175.800 -0.185 0.000 1.107 139 F CA 1.326 59.202 58.000 -0.206 0.000 1.208 139 F CB -0.749 37.933 39.000 -0.531 0.000 1.033 139 F HN 0.266 nan 8.300 nan 0.000 0.478 140 W N 0.809 122.314 121.300 0.341 0.000 2.392 140 W HA -0.004 4.655 4.660 -0.001 0.000 0.279 140 W C 2.554 179.095 176.519 0.037 0.000 1.225 140 W CA 1.128 58.624 57.345 0.252 0.000 1.233 140 W CB -1.024 28.711 29.460 0.459 0.000 1.122 140 W HN 0.208 nan 8.180 nan 0.000 0.561 141 G N 0.039 108.818 108.800 -0.034 0.000 2.414 141 G HA2 -0.298 3.662 3.960 -0.001 0.000 0.215 141 G HA3 -0.298 3.662 3.960 -0.001 0.000 0.215 141 G C 1.373 175.761 174.900 -0.853 0.000 1.188 141 G CA 1.293 45.812 45.100 -0.968 0.000 0.783 141 G HN 0.112 nan 8.290 nan 0.000 0.537 142 M N 1.710 120.936 119.600 -0.623 0.000 2.086 142 M HA 0.158 4.637 4.480 -0.001 0.000 0.261 142 M C 2.684 178.365 176.300 -1.033 0.000 1.067 142 M CA 1.641 56.549 55.300 -0.653 0.000 1.116 142 M CB -0.648 31.697 32.600 -0.425 0.000 1.348 142 M HN 0.239 nan 8.290 nan 0.000 0.407 143 A N -1.022 120.960 122.820 -1.398 0.000 1.892 143 A HA -0.203 4.117 4.320 -0.001 0.000 0.218 143 A C 2.301 179.668 177.584 -0.362 0.000 1.188 143 A CA 2.531 53.823 52.037 -1.242 0.000 0.631 143 A CB -1.358 17.252 19.000 -0.650 0.000 0.822 143 A HN 0.600 nan 8.150 nan 0.000 0.447 144 S N -0.030 115.603 115.700 -0.111 0.000 2.382 144 S HA -0.124 4.346 4.470 -0.001 0.000 0.228 144 S C 2.310 177.001 174.600 0.153 0.000 1.027 144 S CA 1.454 59.754 58.200 0.167 0.000 0.991 144 S CB -0.314 63.059 63.200 0.287 0.000 0.823 144 S HN 0.668 nan 8.310 nan 0.000 0.469 145 S N 1.081 116.748 115.700 -0.056 0.000 2.345 145 S HA -0.093 4.377 4.470 -0.001 0.000 0.220 145 S C 2.165 176.790 174.600 0.041 0.000 1.031 145 S CA 1.223 59.421 58.200 -0.003 0.000 0.996 145 S CB -0.598 62.547 63.200 -0.092 0.000 0.882 145 S HN 0.540 nan 8.310 nan 0.000 0.445 146 S N 0.217 115.873 115.700 -0.073 0.000 2.359 146 S HA -0.190 4.280 4.470 -0.001 0.000 0.224 146 S C 1.729 176.438 174.600 0.181 0.000 1.035 146 S CA 1.523 59.734 58.200 0.018 0.000 1.018 146 S CB -0.592 62.560 63.200 -0.080 0.000 0.876 146 S HN 0.582 nan 8.310 nan 0.000 0.448 147 Y N 2.174 122.503 120.300 0.048 0.000 2.070 147 Y HA -0.128 4.422 4.550 -0.001 0.000 0.280 147 Y C 2.466 178.482 175.900 0.193 0.000 1.148 147 Y CA 1.614 59.787 58.100 0.122 0.000 1.125 147 Y CB -1.222 37.329 38.460 0.152 0.000 0.975 147 Y HN 0.276 nan 8.280 nan 0.000 0.492 148 A N -0.572 122.419 122.820 0.285 0.000 1.908 148 A HA -0.315 4.005 4.320 -0.001 0.000 0.218 148 A C 2.113 179.751 177.584 0.089 0.000 1.181 148 A CA 2.112 54.285 52.037 0.227 0.000 0.627 148 A CB -1.512 17.588 19.000 0.165 0.000 0.818 148 A HN 0.787 nan 8.150 nan 0.000 0.445 149 H N 0.193 119.282 119.070 0.031 0.000 2.422 149 H HA -0.055 4.501 4.556 -0.001 0.000 0.298 149 H C 1.801 177.130 175.328 0.001 0.000 1.098 149 H CA 1.852 57.909 56.048 0.014 0.000 1.315 149 H CB -0.032 29.740 29.762 0.017 0.000 1.382 149 H HN 0.414 nan 8.280 nan 0.000 0.523 150 S N -0.153 115.528 115.700 -0.031 0.000 2.558 150 S HA 0.307 4.776 4.470 -0.001 0.000 0.217 150 S C 0.804 175.324 174.600 -0.134 0.000 0.975 150 S CA 0.160 58.314 58.200 -0.077 0.000 0.912 150 S CB 0.102 63.307 63.200 0.009 0.000 0.776 150 S HN 0.616 nan 8.310 nan 0.000 0.526 151 A N 1.791 124.513 122.820 -0.164 0.000 2.445 151 A HA 0.445 4.765 4.320 -0.001 0.000 0.242 151 A C 0.343 177.854 177.584 -0.123 0.000 1.075 151 A CA 0.086 52.021 52.037 -0.168 0.000 0.777 151 A CB 0.354 19.286 19.000 -0.112 0.000 1.013 151 A HN 0.367 nan 8.150 nan 0.000 0.493 152 E N -0.052 120.086 120.200 -0.102 0.000 2.416 152 E HA 0.539 4.888 4.350 -0.001 0.000 0.273 152 E C 0.530 177.092 176.600 -0.063 0.000 0.935 152 E CA -0.130 56.225 56.400 -0.076 0.000 0.784 152 E CB 2.040 31.707 29.700 -0.055 0.000 1.301 152 E HN 1.467 nan 8.360 nan 0.000 0.454 153 G N 1.614 110.385 108.800 -0.047 0.000 2.566 153 G HA2 -0.314 3.646 3.960 -0.001 0.000 0.280 153 G HA3 -0.314 3.646 3.960 -0.001 0.000 0.280 153 G C -0.356 174.515 174.900 -0.048 0.000 1.225 153 G CA 0.038 45.119 45.100 -0.031 0.000 0.966 153 G HN 0.585 nan 8.290 nan 0.000 0.560 154 E N -0.623 119.565 120.200 -0.019 0.000 2.373 154 E HA 0.451 4.800 4.350 -0.001 0.000 0.267 154 E C -0.201 176.393 176.600 -0.009 0.000 1.032 154 E CA -0.258 56.135 56.400 -0.013 0.000 0.889 154 E CB 1.747 31.461 29.700 0.023 0.000 0.984 154 E HN 0.399 nan 8.360 nan 0.000 0.425 155 V N 2.511 122.419 119.914 -0.011 0.000 2.769 155 V HA 0.336 4.456 4.120 -0.001 0.000 0.312 155 V C -0.318 175.812 176.094 0.061 0.000 1.061 155 V CA -0.481 61.843 62.300 0.040 0.000 0.931 155 V CB 2.518 34.402 31.823 0.102 0.000 1.010 155 V HN 0.699 nan 8.190 nan 0.000 0.433 156 T N 3.784 118.364 114.554 0.043 0.000 2.863 156 T HA 0.555 4.905 4.350 -0.001 0.000 0.285 156 T C -1.723 173.054 174.700 0.129 0.000 1.009 156 T CA -0.308 61.779 62.100 -0.022 0.000 0.989 156 T CB 1.283 69.958 68.868 -0.321 0.000 1.004 156 T HN 0.500 nan 8.240 nan 0.000 0.455 157 Y N 3.147 123.402 120.300 -0.076 0.000 2.346 157 Y HA 0.641 5.191 4.550 -0.001 0.000 0.332 157 Y C -0.986 174.837 175.900 -0.128 0.000 0.985 157 Y CA -1.807 56.236 58.100 -0.096 0.000 1.112 157 Y CB 1.474 39.782 38.460 -0.253 0.000 1.170 157 Y HN 0.651 nan 8.280 nan 0.000 0.447 158 M N 8.436 127.944 119.600 -0.153 0.000 2.205 158 M HA 0.693 5.172 4.480 -0.001 0.000 0.344 158 M C -1.500 174.550 176.300 -0.418 0.000 1.085 158 M CA -0.816 54.328 55.300 -0.259 0.000 1.001 158 M CB 0.712 33.253 32.600 -0.098 0.000 1.626 158 M HN 0.535 nan 8.290 nan 0.000 0.442 159 V N 0.965 120.610 119.914 -0.449 0.000 3.074 159 V HA 0.627 4.747 4.120 -0.001 0.000 0.314 159 V C -1.011 174.970 176.094 -0.188 0.000 1.117 159 V CA -0.932 61.144 62.300 -0.375 0.000 1.014 159 V CB 1.925 33.460 31.823 -0.480 0.000 1.057 159 V HN 0.784 nan 8.190 nan 0.000 0.438 160 D N 1.835 122.178 120.400 -0.094 0.000 2.316 160 D HA 0.480 5.119 4.640 -0.001 0.000 0.245 160 D C 0.854 177.142 176.300 -0.020 0.000 1.171 160 D CA 0.507 54.483 54.000 -0.040 0.000 0.856 160 D CB 1.450 42.255 40.800 0.009 0.000 1.090 160 D HN 0.956 nan 8.370 nan 0.000 0.476 161 G N 2.003 110.800 108.800 -0.005 0.000 3.337 161 G HA2 0.033 3.993 3.960 -0.001 0.000 0.246 161 G HA3 0.033 3.993 3.960 -0.001 0.000 0.246 161 G C 0.573 175.570 174.900 0.162 0.000 1.131 161 G CA -0.319 44.831 45.100 0.083 0.000 0.773 161 G HN 0.392 nan 8.290 nan 0.000 0.544 162 S N -0.193 115.569 115.700 0.103 0.000 2.741 162 S HA 0.186 4.656 4.470 -0.001 0.000 0.247 162 S C 0.066 174.689 174.600 0.039 0.000 1.050 162 S CA -0.614 57.630 58.200 0.073 0.000 1.025 162 S CB 0.043 63.284 63.200 0.068 0.000 0.897 162 S HN 0.484 nan 8.310 nan 0.000 0.508 163 N N 2.548 121.270 118.700 0.038 0.000 2.558 163 N HA 0.238 4.978 4.740 -0.001 0.000 0.242 163 N C -1.813 173.712 175.510 0.025 0.000 0.979 163 N CA -2.194 50.872 53.050 0.027 0.000 0.931 163 N CB 1.369 39.873 38.487 0.028 0.000 1.122 163 N HN -0.050 nan 8.380 nan 0.000 0.508 164 P HA -0.180 nan 4.420 nan 0.000 0.219 164 P C 0.385 177.695 177.300 0.016 0.000 1.146 164 P CA 1.342 64.451 63.100 0.016 0.000 0.808 164 P CB 0.363 32.069 31.700 0.010 0.000 0.779 165 K N -0.797 119.613 120.400 0.016 0.000 2.356 165 K HA 0.151 4.471 4.320 -0.001 0.000 0.195 165 K C 0.246 176.858 176.600 0.019 0.000 1.037 165 K CA 0.363 56.659 56.287 0.015 0.000 1.014 165 K CB 0.533 33.041 32.500 0.013 0.000 0.815 165 K HN 0.015 nan 8.250 nan 0.000 0.507 166 V N 3.910 123.838 119.914 0.023 0.000 2.419 166 V HA 0.201 4.320 4.120 -0.001 0.000 0.287 166 V C -2.441 173.671 176.094 0.030 0.000 1.017 166 V CA -2.137 60.178 62.300 0.025 0.000 0.844 166 V CB 1.315 33.156 31.823 0.030 0.000 1.011 166 V HN 0.050 nan 8.190 nan 0.000 0.429 167 P HA 0.113 nan 4.420 nan 0.000 0.267 167 P C 0.882 178.214 177.300 0.053 0.000 1.200 167 P CA 0.177 63.303 63.100 0.044 0.000 0.772 167 P CB 1.258 32.984 31.700 0.044 0.000 0.855 168 A N 3.056 125.918 122.820 0.071 0.000 1.884 168 A HA -0.203 4.117 4.320 -0.001 0.000 0.219 168 A C 0.984 178.649 177.584 0.135 0.000 1.197 168 A CA 1.595 53.667 52.037 0.059 0.000 0.637 168 A CB -1.369 17.662 19.000 0.052 0.000 0.827 168 A HN 0.695 nan 8.150 nan 0.000 0.450 169 Y N -0.069 120.298 120.300 0.112 0.000 2.360 169 Y HA 0.642 5.192 4.550 -0.001 0.000 0.337 169 Y C -0.151 175.853 175.900 0.174 0.000 1.039 169 Y CA -1.357 56.872 58.100 0.216 0.000 1.109 169 Y CB 1.005 39.621 38.460 0.260 0.000 1.201 169 Y HN 0.242 nan 8.280 nan 0.000 0.458 170 R N 6.294 126.242 120.500 -0.921 0.000 2.533 170 R HA 0.261 4.601 4.340 -0.001 0.000 0.288 170 R C -2.459 173.350 176.300 -0.820 0.000 1.039 170 R CA -1.864 53.819 56.100 -0.694 0.000 0.909 170 R CB 1.979 32.141 30.300 -0.230 0.000 1.195 170 R HN 0.427 nan 8.270 nan 0.000 0.438 171 P HA -0.190 nan 4.420 nan 0.000 0.220 171 P C 0.210 177.401 177.300 -0.182 0.000 1.144 171 P CA 1.361 64.322 63.100 -0.231 0.000 0.800 171 P CB 0.201 31.850 31.700 -0.085 0.000 0.772 172 D N -1.660 118.642 120.400 -0.164 0.000 2.772 172 D HA 0.049 4.688 4.640 -0.001 0.000 0.272 172 D C -0.264 176.019 176.300 -0.028 0.000 1.314 172 D CA -0.297 53.635 54.000 -0.114 0.000 0.835 172 D CB -0.217 40.535 40.800 -0.079 0.000 1.080 172 D HN 0.063 nan 8.370 nan 0.000 0.482 173 S N -1.095 114.607 115.700 0.004 0.000 2.672 173 S HA 0.342 4.811 4.470 -0.001 0.000 0.276 173 S C 0.915 175.647 174.600 0.220 0.000 1.207 173 S CA -0.660 57.637 58.200 0.162 0.000 1.002 173 S CB 0.678 63.988 63.200 0.182 0.000 0.998 173 S HN -0.070 nan 8.310 nan 0.000 0.542 174 F N 0.253 120.262 119.950 0.098 0.000 2.202 174 F HA -0.010 4.517 4.527 -0.000 0.000 0.301 174 F C 1.801 177.669 175.800 0.114 0.000 1.082 174 F CA 0.666 58.776 58.000 0.184 0.000 1.313 174 F CB -0.864 38.283 39.000 0.245 0.000 1.024 174 F HN 0.750 nan 8.300 nan 0.000 0.495 175 F N 0.563 120.586 119.950 0.122 0.000 2.075 175 F HA -0.039 4.487 4.527 -0.001 0.000 0.297 175 F C 2.464 178.196 175.800 -0.113 0.000 1.113 175 F CA 1.858 59.808 58.000 -0.084 0.000 1.218 175 F CB -1.066 37.834 39.000 -0.166 0.000 0.984 175 F HN -0.086 nan 8.300 nan 0.000 0.472 176 G N -0.093 108.685 108.800 -0.036 0.000 2.443 176 G HA2 -0.200 3.759 3.960 -0.001 0.000 0.219 176 G HA3 -0.200 3.759 3.960 -0.001 0.000 0.219 176 G C 1.694 176.430 174.900 -0.273 0.000 1.131 176 G CA 0.729 45.755 45.100 -0.124 0.000 0.775 176 G HN 0.365 nan 8.290 nan 0.000 0.547 177 K N -1.168 119.004 120.400 -0.380 0.000 2.128 177 K HA 0.114 4.434 4.320 -0.001 0.000 0.202 177 K C 1.689 177.852 176.600 -0.728 0.000 1.050 177 K CA 0.859 56.742 56.287 -0.673 0.000 0.966 177 K CB 0.073 31.894 32.500 -1.132 0.000 0.759 177 K HN 0.467 nan 8.250 nan 0.000 0.454 178 Y N 0.016 120.178 120.300 -0.230 0.000 2.512 178 Y HA 0.205 4.754 4.550 -0.001 0.000 0.268 178 Y C 1.670 177.436 175.900 -0.223 0.000 1.102 178 Y CA -0.292 57.687 58.100 -0.201 0.000 1.261 178 Y CB 0.364 38.720 38.460 -0.173 0.000 1.250 178 Y HN -0.032 nan 8.280 nan 0.000 0.506 179 E N 0.422 120.498 120.200 -0.207 0.000 2.022 179 E HA -0.090 4.260 4.350 -0.001 0.000 0.190 179 E C 1.810 177.966 176.600 -0.740 0.000 0.973 179 E CA 0.855 56.981 56.400 -0.458 0.000 0.816 179 E CB -0.296 29.080 29.700 -0.540 0.000 0.781 179 E HN 0.143 nan 8.360 nan 0.000 0.456 180 L N 1.832 122.320 121.223 -1.224 0.000 2.013 180 L HA -0.137 4.202 4.340 -0.001 0.000 0.212 180 L C -1.050 175.588 176.870 -0.387 0.000 1.073 180 L CA 2.137 56.433 54.840 -0.906 0.000 0.753 180 L CB -1.073 40.346 42.059 -1.067 0.000 0.890 180 L HN 0.053 nan 8.230 nan 0.000 0.432 181 P HA -0.054 nan 4.420 nan 0.000 0.226 181 P C 0.643 177.894 177.300 -0.082 0.000 1.153 181 P CA 1.127 64.133 63.100 -0.157 0.000 0.777 181 P CB -0.050 31.557 31.700 -0.155 0.000 0.794 182 N N -1.121 117.526 118.700 -0.088 0.000 2.236 182 N HA 0.106 4.846 4.740 -0.001 0.000 0.196 182 N C 0.207 175.737 175.510 0.034 0.000 1.114 182 N CA 0.025 53.083 53.050 0.013 0.000 0.859 182 N CB 0.138 38.653 38.487 0.047 0.000 0.982 182 N HN 0.219 nan 8.380 nan 0.000 0.493 183 L N 1.895 123.110 121.223 -0.015 0.000 2.513 183 L HA 0.045 4.385 4.340 -0.001 0.000 0.272 183 L C 1.329 178.277 176.870 0.130 0.000 1.187 183 L CA 0.086 54.930 54.840 0.006 0.000 0.895 183 L CB 0.198 42.220 42.059 -0.062 0.000 1.147 183 L HN 0.095 nan 8.230 nan 0.000 0.483 184 T N -1.124 113.454 114.554 0.041 0.000 2.824 184 T HA 0.088 4.437 4.350 -0.001 0.000 0.277 184 T C 1.160 175.974 174.700 0.190 0.000 0.975 184 T CA -0.629 61.507 62.100 0.060 0.000 0.966 184 T CB 0.716 69.520 68.868 -0.107 0.000 1.054 184 T HN 0.676 nan 8.240 nan 0.000 0.533 185 N N 0.016 118.809 118.700 0.154 0.000 2.609 185 N HA -0.090 4.650 4.740 -0.001 0.000 0.190 185 N C 1.056 176.661 175.510 0.159 0.000 1.157 185 N CA 0.542 53.712 53.050 0.200 0.000 0.918 185 N CB -0.384 38.168 38.487 0.108 0.000 0.978 185 N HN 0.681 nan 8.380 nan 0.000 0.448 186 K N -0.089 120.356 120.400 0.074 0.000 2.366 186 K HA 0.124 4.444 4.320 -0.001 0.000 0.198 186 K C 0.024 176.629 176.600 0.009 0.000 1.044 186 K CA 0.119 56.420 56.287 0.023 0.000 0.973 186 K CB 0.439 32.919 32.500 -0.032 0.000 0.767 186 K HN 0.015 nan 8.250 nan 0.000 0.475 187 V N 1.230 121.141 119.914 -0.005 0.000 2.583 187 V HA -0.013 4.107 4.120 -0.001 0.000 0.287 187 V C 1.041 177.090 176.094 -0.076 0.000 1.051 187 V CA 0.278 62.466 62.300 -0.187 0.000 1.010 187 V CB 1.561 33.038 31.823 -0.577 0.000 0.988 187 V HN 0.216 nan 8.190 nan 0.000 0.478 188 T N 4.010 118.521 114.554 -0.071 0.000 2.988 188 T HA 0.167 4.516 4.350 -0.001 0.000 0.240 188 T C 0.734 175.490 174.700 0.093 0.000 1.014 188 T CA 0.508 62.649 62.100 0.068 0.000 1.155 188 T CB 0.168 69.061 68.868 0.041 0.000 0.872 188 T HN 0.601 nan 8.240 nan 0.000 0.440 189 R N 0.136 120.620 120.500 -0.027 0.000 2.799 189 R HA 0.621 4.961 4.340 -0.001 0.000 0.270 189 R C -2.331 173.935 176.300 -0.057 0.000 1.010 189 R CA -0.495 55.619 56.100 0.024 0.000 0.916 189 R CB 1.857 32.185 30.300 0.046 0.000 1.228 189 R HN -0.013 nan 8.270 nan 0.000 0.469 190 V N 3.353 123.271 119.914 0.007 0.000 2.380 190 V HA 0.348 4.467 4.120 -0.001 0.000 0.286 190 V C -0.786 175.223 176.094 -0.141 0.000 1.015 190 V CA -0.783 61.509 62.300 -0.014 0.000 0.834 190 V CB 1.464 33.354 31.823 0.112 0.000 1.009 190 V HN 0.652 nan 8.190 nan 0.000 0.428 191 K N 3.968 124.299 120.400 -0.116 0.000 2.211 191 K HA 0.679 4.998 4.320 -0.001 0.000 0.275 191 K C -0.776 175.712 176.600 -0.187 0.000 1.024 191 K CA -0.548 55.626 56.287 -0.189 0.000 0.887 191 K CB 2.217 34.671 32.500 -0.078 0.000 1.084 191 K HN 0.393 nan 8.250 nan 0.000 0.463 192 V N 4.780 124.507 119.914 -0.312 0.000 2.547 192 V HA 0.417 4.536 4.120 -0.001 0.000 0.299 192 V C -0.039 175.937 176.094 -0.196 0.000 1.040 192 V CA -0.809 61.361 62.300 -0.216 0.000 0.913 192 V CB 1.458 33.152 31.823 -0.215 0.000 0.992 192 V HN 0.649 nan 8.190 nan 0.000 0.449 193 I N 4.232 124.680 120.570 -0.203 0.000 2.410 193 I HA 0.378 4.548 4.170 -0.001 0.000 0.286 193 I C -0.637 175.325 176.117 -0.258 0.000 1.009 193 I CA -0.651 60.521 61.300 -0.213 0.000 1.111 193 I CB 1.952 39.825 38.000 -0.213 0.000 1.262 193 I HN 0.274 nan 8.210 nan 0.000 0.443 194 V N 7.213 126.967 119.914 -0.267 0.000 2.432 194 V HA 0.307 4.427 4.120 -0.001 0.000 0.275 194 V C -0.027 175.820 176.094 -0.412 0.000 1.043 194 V CA -0.530 61.576 62.300 -0.323 0.000 0.925 194 V CB 1.769 33.392 31.823 -0.334 0.000 0.985 194 V HN 0.488 nan 8.190 nan 0.000 0.466 195 L N 5.252 126.277 121.223 -0.330 0.000 2.275 195 L HA 0.528 4.868 4.340 -0.001 0.000 0.288 195 L C -0.426 176.319 176.870 -0.208 0.000 1.046 195 L CA -0.296 54.385 54.840 -0.265 0.000 0.805 195 L CB 0.559 42.520 42.059 -0.164 0.000 1.193 195 L HN 0.616 nan 8.230 nan 0.000 0.426 196 H N 5.704 124.731 119.070 -0.071 0.000 2.680 196 H HA 0.317 4.872 4.556 -0.001 0.000 0.260 196 H C -0.248 175.051 175.328 -0.049 0.000 1.328 196 H CA -0.533 55.483 56.048 -0.053 0.000 1.269 196 H CB 0.277 30.008 29.762 -0.051 0.000 1.446 196 H HN 0.561 nan 8.280 nan 0.000 0.527 197 R N 1.739 122.282 120.500 0.073 0.000 2.538 197 R HA -0.017 4.323 4.340 -0.001 0.000 0.273 197 R C 0.318 176.633 176.300 0.024 0.000 0.967 197 R CA 0.046 56.163 56.100 0.029 0.000 1.101 197 R CB 0.579 30.891 30.300 0.020 0.000 0.908 197 R HN 0.435 nan 8.270 nan 0.000 0.411 198 L N 2.106 123.335 121.223 0.009 0.000 2.490 198 L HA 0.035 4.375 4.340 -0.001 0.000 0.274 198 L C 1.433 178.302 176.870 -0.001 0.000 1.201 198 L CA 0.671 55.512 54.840 0.002 0.000 0.869 198 L CB 0.382 42.441 42.059 -0.000 0.000 1.123 198 L HN 1.018 nan 8.230 nan 0.000 0.484 199 G N 1.839 110.634 108.800 -0.007 0.000 2.273 199 G HA2 -0.210 3.750 3.960 -0.001 0.000 0.280 199 G HA3 -0.210 3.750 3.960 -0.001 0.000 0.280 199 G C -0.036 174.857 174.900 -0.012 0.000 1.047 199 G CA -0.153 44.941 45.100 -0.011 0.000 0.869 199 G HN 0.634 nan 8.290 nan 0.000 0.502 200 E N -0.598 119.592 120.200 -0.015 0.000 2.293 200 E HA 0.347 4.696 4.350 -0.001 0.000 0.270 200 E C 0.059 176.638 176.600 -0.035 0.000 0.879 200 E CA -1.119 55.272 56.400 -0.016 0.000 0.756 200 E CB 1.756 31.455 29.700 -0.001 0.000 1.208 200 E HN 0.340 nan 8.360 nan 0.000 0.428 201 K N 2.636 123.017 120.400 -0.033 0.000 2.484 201 K HA 0.085 4.404 4.320 -0.001 0.000 0.280 201 K C -0.013 176.546 176.600 -0.069 0.000 1.013 201 K CA -0.052 56.206 56.287 -0.050 0.000 1.029 201 K CB 0.238 32.718 32.500 -0.033 0.000 0.902 201 K HN 0.451 nan 8.250 nan 0.000 0.481 202 I N 6.401 126.890 120.570 -0.135 0.000 2.556 202 I HA -0.099 4.070 4.170 -0.001 0.000 0.284 202 I C 0.952 177.014 176.117 -0.093 0.000 1.114 202 I CA -0.288 60.879 61.300 -0.220 0.000 1.418 202 I CB 0.566 38.307 38.000 -0.432 0.000 1.394 202 I HN 0.713 nan 8.210 nan 0.000 0.552 203 I N 3.698 124.259 120.570 -0.015 0.000 3.194 203 I HA 0.177 4.347 4.170 -0.001 0.000 0.271 203 I C 0.952 177.098 176.117 0.049 0.000 1.150 203 I CA 0.925 62.236 61.300 0.018 0.000 1.440 203 I CB -0.425 37.595 38.000 0.033 0.000 1.276 203 I HN 0.492 nan 8.210 nan 0.000 0.457 204 E N 1.699 121.962 120.200 0.106 0.000 2.221 204 E HA 0.540 4.889 4.350 -0.001 0.000 0.268 204 E C -0.675 176.036 176.600 0.186 0.000 0.933 204 E CA -0.379 56.093 56.400 0.119 0.000 0.809 204 E CB 2.985 32.746 29.700 0.102 0.000 1.190 204 E HN 0.073 nan 8.360 nan 0.000 0.406 205 K N 0.356 120.836 120.400 0.132 0.000 2.512 205 K HA 0.381 4.700 4.320 -0.001 0.000 0.263 205 K C -0.911 175.753 176.600 0.106 0.000 0.966 205 K CA -0.711 55.661 56.287 0.141 0.000 0.851 205 K CB 1.909 34.470 32.500 0.101 0.000 1.395 205 K HN 0.513 nan 8.250 nan 0.000 0.440 206 c N 0.906 119.567 118.600 0.101 0.000 2.665 206 c HA 0.227 4.796 4.570 -0.001 0.000 0.416 206 c C 1.708 175.859 174.090 0.101 0.000 1.305 206 c CA 1.412 57.809 56.329 0.114 0.000 1.903 206 c CB -0.619 41.956 42.510 0.109 0.000 2.704 206 c HN 1.093 nan 8.230 nan 0.000 0.629 207 G N 1.349 110.213 108.800 0.106 0.000 2.175 207 G HA2 0.072 4.032 3.960 -0.001 0.000 0.265 207 G HA3 0.072 4.032 3.960 -0.001 0.000 0.265 207 G C -0.021 174.903 174.900 0.040 0.000 0.979 207 G CA 0.537 45.671 45.100 0.057 0.000 0.663 207 G HN 1.600 nan 8.290 nan 0.000 0.533 208 A N -1.605 121.248 122.820 0.055 0.000 2.527 208 A HA 1.042 5.362 4.320 -0.001 0.000 0.293 208 A C 1.453 179.072 177.584 0.059 0.000 1.117 208 A CA 1.080 53.145 52.037 0.048 0.000 0.723 208 A CB 0.930 19.959 19.000 0.048 0.000 1.313 208 A HN 2.159 nan 8.150 nan 0.000 0.411 209 G N 0.783 109.615 108.800 0.053 0.000 2.614 209 G HA2 -0.250 3.710 3.960 -0.001 0.000 0.303 209 G HA3 -0.250 3.710 3.960 -0.001 0.000 0.303 209 G C 1.489 176.443 174.900 0.090 0.000 1.270 209 G CA 1.907 47.046 45.100 0.065 0.000 0.988 209 G HN 2.295 nan 8.290 nan 0.000 0.551 210 S N -0.660 115.115 115.700 0.124 0.000 2.423 210 S HA 0.046 4.515 4.470 -0.001 0.000 0.231 210 S C 2.334 177.064 174.600 0.217 0.000 1.014 210 S CA 1.899 60.223 58.200 0.206 0.000 0.965 210 S CB -0.081 63.265 63.200 0.242 0.000 0.785 210 S HN 0.591 nan 8.310 nan 0.000 0.495 211 L N 1.465 122.786 121.223 0.163 0.000 2.093 211 L HA 0.140 4.480 4.340 -0.001 0.000 0.208 211 L C 2.465 179.377 176.870 0.070 0.000 1.085 211 L CA 1.167 56.104 54.840 0.162 0.000 0.755 211 L CB -1.500 40.656 42.059 0.162 0.000 0.904 211 L HN 0.405 nan 8.230 nan 0.000 0.435 212 L N -0.471 120.774 121.223 0.037 0.000 2.093 212 L HA -0.181 4.159 4.340 -0.001 0.000 0.208 212 L C 1.976 178.801 176.870 -0.075 0.000 1.085 212 L CA 1.764 56.583 54.840 -0.034 0.000 0.755 212 L CB -0.589 41.468 42.059 -0.002 0.000 0.904 212 L HN 0.282 nan 8.230 nan 0.000 0.435 213 D N 0.142 120.537 120.400 -0.008 0.000 2.117 213 D HA -0.194 4.445 4.640 -0.001 0.000 0.198 213 D C 2.188 178.419 176.300 -0.114 0.000 0.982 213 D CA 1.073 55.066 54.000 -0.011 0.000 0.828 213 D CB -0.129 40.734 40.800 0.105 0.000 0.967 213 D HN 0.281 nan 8.370 nan 0.000 0.464 214 L N 1.591 122.717 121.223 -0.162 0.000 2.012 214 L HA -0.178 4.161 4.340 -0.001 0.000 0.210 214 L C 2.205 178.899 176.870 -0.292 0.000 1.073 214 L CA 1.870 56.513 54.840 -0.329 0.000 0.748 214 L CB -0.710 41.236 42.059 -0.189 0.000 0.891 214 L HN -0.008 nan 8.230 nan 0.000 0.431 215 E N -0.387 119.503 120.200 -0.516 0.000 2.070 215 E HA -0.304 4.045 4.350 -0.001 0.000 0.197 215 E C 2.128 178.422 176.600 -0.510 0.000 1.004 215 E CA 1.909 57.656 56.400 -1.088 0.000 0.805 215 E CB -0.098 28.927 29.700 -1.125 0.000 0.744 215 E HN 0.564 nan 8.360 nan 0.000 0.451 216 K N 0.060 120.277 120.400 -0.304 0.000 2.026 216 K HA -0.172 4.148 4.320 -0.001 0.000 0.208 216 K C 2.237 178.746 176.600 -0.151 0.000 1.048 216 K CA 1.251 57.430 56.287 -0.181 0.000 0.929 216 K CB -0.316 32.111 32.500 -0.121 0.000 0.713 216 K HN 0.131 nan 8.250 nan 0.000 0.439 217 L N 1.189 122.319 121.223 -0.154 0.000 2.042 217 L HA -0.176 4.164 4.340 -0.001 0.000 0.210 217 L C 2.017 178.828 176.870 -0.099 0.000 1.076 217 L CA 1.557 56.319 54.840 -0.130 0.000 0.749 217 L CB -0.353 41.608 42.059 -0.164 0.000 0.893 217 L HN -0.042 nan 8.230 nan 0.000 0.432 218 V N -0.571 119.309 119.914 -0.056 0.000 2.283 218 V HA -0.259 3.860 4.120 -0.001 0.000 0.243 218 V C 2.505 178.635 176.094 0.059 0.000 1.039 218 V CA 1.849 64.216 62.300 0.112 0.000 1.016 218 V CB -0.566 31.445 31.823 0.314 0.000 0.650 218 V HN 0.422 nan 8.190 nan 0.000 0.449 219 K N 0.252 120.651 120.400 -0.002 0.000 2.211 219 K HA -0.132 4.187 4.320 -0.001 0.000 0.204 219 K C 2.236 178.801 176.600 -0.058 0.000 1.047 219 K CA 1.311 57.603 56.287 0.008 0.000 0.935 219 K CB -0.362 32.129 32.500 -0.015 0.000 0.728 219 K HN 0.490 nan 8.250 nan 0.000 0.452 220 A N 2.048 124.790 122.820 -0.129 0.000 1.877 220 A HA -0.171 4.149 4.320 -0.001 0.000 0.216 220 A C 1.645 178.964 177.584 -0.442 0.000 1.186 220 A CA 1.374 53.280 52.037 -0.218 0.000 0.620 220 A CB -0.233 18.661 19.000 -0.177 0.000 0.822 220 A HN 0.180 nan 8.150 nan 0.000 0.443 221 K N -0.916 119.231 120.400 -0.421 0.000 2.589 221 K HA 0.001 4.320 4.320 -0.001 0.000 0.192 221 K C -0.668 175.363 176.600 -0.948 0.000 1.029 221 K CA 0.650 56.532 56.287 -0.674 0.000 1.031 221 K CB -0.432 31.732 32.500 -0.559 0.000 0.821 221 K HN 0.768 nan 8.250 nan 0.000 0.502 222 H N -1.287 117.486 119.070 -0.496 0.000 2.882 222 H HA -0.147 4.409 4.556 -0.001 0.000 0.314 222 H C -0.883 174.258 175.328 -0.311 0.000 1.270 222 H CA -0.239 55.596 56.048 -0.355 0.000 1.165 222 H CB -1.670 27.918 29.762 -0.291 0.000 1.436 222 H HN 0.041 nan 8.280 nan 0.000 0.431 223 F N -0.127 119.904 119.950 0.136 0.000 2.579 223 F HA 0.702 5.228 4.527 -0.001 0.000 0.324 223 F C 0.684 176.563 175.800 0.132 0.000 1.058 223 F CA -0.467 57.602 58.000 0.115 0.000 0.944 223 F CB 1.079 40.141 39.000 0.103 0.000 1.245 223 F HN 0.183 nan 8.300 nan 0.000 0.477 224 A N 1.501 124.521 122.820 0.333 0.000 2.296 224 A HA 0.622 4.941 4.320 -0.001 0.000 0.264 224 A C -1.456 176.318 177.584 0.315 0.000 1.097 224 A CA -0.125 52.060 52.037 0.247 0.000 0.811 224 A CB 0.255 19.354 19.000 0.165 0.000 1.072 224 A HN 0.683 nan 8.150 nan 0.000 0.495 225 F N 0.173 120.182 119.950 0.098 0.000 2.574 225 F HA 0.528 5.055 4.527 -0.001 0.000 0.313 225 F C -1.369 174.469 175.800 0.063 0.000 1.130 225 F CA -0.661 57.390 58.000 0.086 0.000 0.936 225 F CB 1.854 40.903 39.000 0.081 0.000 1.219 225 F HN 0.567 nan 8.300 nan 0.000 0.445 226 D N 3.741 123.831 120.400 -0.516 0.000 2.477 226 D HA 0.567 5.207 4.640 -0.001 0.000 0.234 226 D C -1.540 174.416 176.300 -0.573 0.000 1.048 226 D CA -0.088 53.722 54.000 -0.317 0.000 0.959 226 D CB 2.286 42.985 40.800 -0.169 0.000 1.408 226 D HN 0.706 nan 8.370 nan 0.000 0.496 227 c N 1.054 119.520 118.600 -0.224 0.000 3.046 227 c HA 0.646 5.215 4.570 -0.001 0.000 0.388 227 c C -1.763 172.285 174.090 -0.071 0.000 1.041 227 c CA -0.336 55.892 56.329 -0.168 0.000 1.241 227 c CB 0.186 42.697 42.510 0.001 0.000 1.638 227 c HN 0.463 nan 8.230 nan 0.000 0.539 228 V N 2.615 122.473 119.914 -0.093 0.000 2.971 228 V HA 0.742 4.862 4.120 -0.001 0.000 0.309 228 V C -0.957 175.064 176.094 -0.122 0.000 1.130 228 V CA -0.527 61.727 62.300 -0.077 0.000 0.964 228 V CB 1.898 33.677 31.823 -0.072 0.000 1.029 228 V HN 0.869 nan 8.190 nan 0.000 0.427 229 E N 2.246 122.383 120.200 -0.106 0.000 2.151 229 E HA 0.462 4.811 4.350 -0.001 0.000 0.275 229 E C -0.773 175.735 176.600 -0.153 0.000 0.936 229 E CA -0.887 55.401 56.400 -0.187 0.000 0.777 229 E CB 1.013 30.677 29.700 -0.060 0.000 1.108 229 E HN 0.791 nan 8.360 nan 0.000 0.401 230 N N 2.721 121.287 118.700 -0.224 0.000 2.669 230 N HA -0.122 4.618 4.740 -0.001 0.000 0.266 230 N C -2.500 172.912 175.510 -0.163 0.000 1.024 230 N CA 0.366 53.309 53.050 -0.178 0.000 0.766 230 N CB -1.019 37.407 38.487 -0.102 0.000 0.898 230 N HN 0.427 nan 8.380 nan 0.000 0.548 231 P HA -0.007 nan 4.420 nan 0.000 0.268 231 P C 0.854 178.064 177.300 -0.150 0.000 1.205 231 P CA -0.031 62.993 63.100 -0.126 0.000 0.771 231 P CB 0.786 32.426 31.700 -0.099 0.000 0.858 232 R N 2.596 123.017 120.500 -0.132 0.000 2.134 232 R HA -0.235 4.104 4.340 -0.001 0.000 0.248 232 R C 2.194 178.438 176.300 -0.094 0.000 1.143 232 R CA 2.184 58.148 56.100 -0.227 0.000 0.957 232 R CB -1.300 28.917 30.300 -0.139 0.000 0.867 232 R HN 0.573 nan 8.270 nan 0.000 0.441 233 A N 0.720 123.599 122.820 0.099 0.000 1.917 233 A HA -0.160 4.159 4.320 -0.001 0.000 0.219 233 A C 2.432 180.104 177.584 0.146 0.000 1.182 233 A CA 1.867 54.058 52.037 0.256 0.000 0.633 233 A CB -0.570 18.654 19.000 0.373 0.000 0.819 233 A HN 0.158 nan 8.150 nan 0.000 0.448 234 V N -0.361 119.468 119.914 -0.142 0.000 2.379 234 V HA -0.175 3.945 4.120 -0.001 0.000 0.245 234 V C 2.460 178.465 176.094 -0.148 0.000 1.044 234 V CA 1.691 63.816 62.300 -0.290 0.000 1.036 234 V CB -0.777 30.715 31.823 -0.553 0.000 0.664 234 V HN 0.624 nan 8.190 nan 0.000 0.453 235 L N -0.018 121.087 121.223 -0.195 0.000 2.013 235 L HA -0.183 4.157 4.340 -0.001 0.000 0.212 235 L C 2.196 178.989 176.870 -0.129 0.000 1.073 235 L CA 2.230 56.944 54.840 -0.210 0.000 0.753 235 L CB -0.939 40.914 42.059 -0.344 0.000 0.890 235 L HN 0.242 nan 8.230 nan 0.000 0.432 236 F N -0.932 119.011 119.950 -0.011 0.000 2.161 236 F HA -0.200 4.326 4.527 -0.001 0.000 0.300 236 F C 2.254 178.060 175.800 0.010 0.000 1.089 236 F CA 1.201 59.205 58.000 0.006 0.000 1.282 236 F CB -0.955 38.057 39.000 0.019 0.000 1.010 236 F HN 0.128 nan 8.300 nan 0.000 0.485 237 L N -0.374 120.962 121.223 0.188 0.000 2.046 237 L HA -0.175 4.165 4.340 -0.001 0.000 0.208 237 L C 2.256 179.169 176.870 0.072 0.000 1.077 237 L CA 1.557 56.470 54.840 0.123 0.000 0.747 237 L CB -0.924 41.200 42.059 0.109 0.000 0.896 237 L HN 0.088 nan 8.230 nan 0.000 0.432 238 L N -2.117 119.126 121.223 0.034 0.000 2.046 238 L HA -0.283 4.056 4.340 -0.001 0.000 0.208 238 L C 2.603 179.492 176.870 0.033 0.000 1.077 238 L CA 1.188 56.037 54.840 0.014 0.000 0.747 238 L CB -0.938 41.110 42.059 -0.018 0.000 0.896 238 L HN 0.320 nan 8.230 nan 0.000 0.432 239 c N -1.035 117.598 118.600 0.056 0.000 2.425 239 c HA -0.175 4.394 4.570 -0.001 0.000 0.277 239 c C 3.331 177.465 174.090 0.073 0.000 1.280 239 c CA 1.247 57.620 56.329 0.073 0.000 1.744 239 c CB -0.727 41.861 42.510 0.130 0.000 1.989 239 c HN 0.566 nan 8.230 nan 0.000 0.491 240 S N 0.499 116.248 115.700 0.082 0.000 2.374 240 S HA -0.199 4.270 4.470 -0.001 0.000 0.227 240 S C 1.451 176.074 174.600 0.039 0.000 1.037 240 S CA 1.815 60.050 58.200 0.059 0.000 1.024 240 S CB -0.404 62.831 63.200 0.058 0.000 0.861 240 S HN 0.596 nan 8.310 nan 0.000 0.456 241 D N 0.756 121.176 120.400 0.034 0.000 2.355 241 D HA 0.052 4.692 4.640 -0.001 0.000 0.218 241 D C 0.555 176.866 176.300 0.018 0.000 1.004 241 D CA 0.428 54.442 54.000 0.022 0.000 0.880 241 D CB -0.192 40.619 40.800 0.018 0.000 0.911 241 D HN 0.547 nan 8.370 nan 0.000 0.528 242 N N 0.063 118.777 118.700 0.023 0.000 2.824 242 N HA 0.070 4.810 4.740 -0.001 0.000 0.224 242 N C -2.469 173.055 175.510 0.024 0.000 1.418 242 N CA -1.084 51.977 53.050 0.018 0.000 0.743 242 N CB 1.403 39.898 38.487 0.013 0.000 1.395 242 N HN -0.301 nan 8.380 nan 0.000 0.548 243 P HA -0.027 nan 4.420 nan 0.000 0.217 243 P C 0.638 177.955 177.300 0.028 0.000 1.150 243 P CA 1.158 64.278 63.100 0.033 0.000 0.832 243 P CB 0.265 31.981 31.700 0.027 0.000 0.787 244 N N -0.443 118.268 118.700 0.019 0.000 2.396 244 N HA 0.027 4.766 4.740 -0.001 0.000 0.180 244 N C 0.572 176.090 175.510 0.013 0.000 1.028 244 N CA 0.418 53.476 53.050 0.014 0.000 0.893 244 N CB -0.887 37.605 38.487 0.010 0.000 0.967 244 N HN 0.055 nan 8.380 nan 0.000 0.440 245 A N 0.984 123.812 122.820 0.012 0.000 2.616 245 A HA -0.131 4.188 4.320 -0.001 0.000 0.234 245 A C 1.653 179.240 177.584 0.006 0.000 1.024 245 A CA 0.061 52.102 52.037 0.007 0.000 0.758 245 A CB 0.235 19.239 19.000 0.007 0.000 0.939 245 A HN 0.146 nan 8.150 nan 0.000 0.510 246 R N 1.366 121.867 120.500 0.001 0.000 2.105 246 R HA -0.147 4.192 4.340 -0.001 0.000 0.239 246 R C 1.196 177.493 176.300 -0.004 0.000 1.135 246 R CA 2.213 58.312 56.100 -0.001 0.000 0.967 246 R CB -0.439 29.858 30.300 -0.006 0.000 0.861 246 R HN 0.897 nan 8.270 nan 0.000 0.442 247 E N -1.459 118.735 120.200 -0.010 0.000 2.516 247 E HA -0.059 4.290 4.350 -0.001 0.000 0.199 247 E C 1.212 177.799 176.600 -0.022 0.000 1.069 247 E CA 0.525 56.913 56.400 -0.021 0.000 0.876 247 E CB -0.076 29.607 29.700 -0.029 0.000 0.843 247 E HN 0.278 nan 8.360 nan 0.000 0.530 248 c N 0.671 119.273 118.600 0.002 0.000 3.183 248 c HA 0.248 4.817 4.570 -0.001 0.000 0.285 248 c C 0.520 174.639 174.090 0.048 0.000 1.313 248 c CA -0.774 55.573 56.329 0.029 0.000 1.711 248 c CB -0.782 41.758 42.510 0.050 0.000 2.135 248 c HN 0.243 nan 8.230 nan 0.000 0.651 249 R N 1.589 122.106 120.500 0.029 0.000 2.504 249 R HA 0.199 4.538 4.340 -0.001 0.000 0.291 249 R C -0.501 175.828 176.300 0.047 0.000 0.974 249 R CA 0.476 56.595 56.100 0.032 0.000 1.077 249 R CB 0.238 30.549 30.300 0.019 0.000 0.926 249 R HN 0.458 nan 8.270 nan 0.000 0.407 250 L N 2.957 124.211 121.223 0.052 0.000 2.349 250 L HA 0.228 4.567 4.340 -0.001 0.000 0.275 250 L C 1.122 178.018 176.870 0.044 0.000 1.115 250 L CA -0.339 54.538 54.840 0.062 0.000 0.820 250 L CB 1.078 43.170 42.059 0.054 0.000 1.135 250 L HN 0.737 nan 8.230 nan 0.000 0.445 251 A N 0.000 122.849 122.820 0.048 0.000 2.254 251 A HA 0.000 4.320 4.320 -0.001 0.000 0.244 251 A CA 0.000 52.058 52.037 0.035 0.000 0.836 251 A CB 0.000 19.023 19.000 0.038 0.000 0.831 251 A HN 0.000 nan 8.150 nan 0.000 0.486