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 3m8n_1_D DATA FIRST_RESID 0 DATA SEQUENCE SLYKLYSXQR SGNSYKVRLA LALLDAPYRA VEVDILRGES RTPDFLAKNP DATA SEQUENCE SGQVPLLETA PGRYLAESNA ILWYLAVGTS LAPDTRXDRA EALQWXFFEQ DATA SEQUENCE HALEPNIGSA YFWLCLVKGG RDLQTHALED WLERGYAALQ VXENHLKTND DATA SEQUENCE YFAAGQLTIA DIALYGYTHV ADQCDFDLST FPAVNAWLRR VEQTPGFITX DATA SEQUENCE DWTPXXIAAD PTSFAAEGHH HHHH 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 0 S HA 0.000 nan 4.470 nan 0.000 0.327 0 S C 0.000 174.568 174.600 -0.053 0.000 1.055 0 S CA 0.000 58.197 58.200 -0.005 0.000 1.107 0 S CB 0.000 63.214 63.200 0.024 0.000 0.593 1 L N -0.024 121.139 121.223 -0.100 0.000 2.453 1 L HA 0.424 4.764 4.340 0.000 0.000 0.190 1 L C -0.369 176.351 176.870 -0.250 0.000 1.093 1 L CA 0.646 55.321 54.840 -0.276 0.000 0.834 1 L CB 0.090 41.870 42.059 -0.464 0.000 1.090 1 L HN 0.271 nan 8.230 nan 0.000 0.489 2 Y N 0.689 121.056 120.300 0.110 0.000 2.308 2 Y HA 0.256 4.806 4.550 0.000 0.000 0.329 2 Y C 0.294 176.275 175.900 0.135 0.000 1.111 2 Y CA -0.459 57.719 58.100 0.129 0.000 1.179 2 Y CB 0.642 39.188 38.460 0.142 0.000 1.201 2 Y HN -0.146 nan 8.280 nan 0.000 0.483 3 K N 3.961 124.509 120.400 0.247 0.000 2.263 3 K HA 0.404 4.724 4.320 0.000 0.000 0.272 3 K C -1.665 175.036 176.600 0.169 0.000 1.033 3 K CA -0.746 55.631 56.287 0.150 0.000 0.884 3 K CB 0.782 33.333 32.500 0.084 0.000 1.107 3 K HN 0.645 nan 8.250 nan 0.000 0.460 4 L N 5.186 126.486 121.223 0.130 0.000 2.333 4 L HA 0.365 4.705 4.340 0.000 0.000 0.280 4 L C -1.540 175.350 176.870 0.033 0.000 1.004 4 L CA -0.494 54.431 54.840 0.141 0.000 0.820 4 L CB 0.888 43.020 42.059 0.122 0.000 1.247 4 L HN 0.445 nan 8.230 nan 0.000 0.416 5 Y N 3.990 124.384 120.300 0.157 0.000 2.336 5 Y HA 0.600 5.150 4.550 0.000 0.000 0.335 5 Y C 0.786 176.752 175.900 0.111 0.000 1.046 5 Y CA 0.435 58.622 58.100 0.144 0.000 1.198 5 Y CB 1.509 40.122 38.460 0.256 0.000 1.182 5 Y HN 0.743 nan 8.280 nan 0.000 0.502 9 R N 0.880 121.432 120.500 0.087 0.000 2.694 9 R HA 0.362 4.702 4.340 0.000 0.000 0.334 9 R C -0.383 176.052 176.300 0.225 0.000 1.143 9 R CA 0.499 56.680 56.100 0.135 0.000 1.073 9 R CB 1.229 31.623 30.300 0.156 0.000 1.366 9 R HN 0.196 nan 8.270 nan 0.000 0.577 10 S N -1.337 114.467 115.700 0.173 0.000 2.508 10 S HA 0.276 4.746 4.470 0.000 0.000 0.284 10 S C 1.348 176.001 174.600 0.089 0.000 1.192 10 S CA -0.492 57.835 58.200 0.212 0.000 1.070 10 S CB 1.892 65.194 63.200 0.169 0.000 1.004 10 S HN 0.281 nan 8.310 nan 0.000 0.493 11 G N 3.414 112.173 108.800 -0.069 0.000 2.418 11 G HA2 -0.207 3.754 3.960 0.000 0.000 0.217 11 G HA3 -0.207 3.754 3.960 0.000 0.000 0.217 11 G C 1.353 176.031 174.900 -0.370 0.000 1.158 11 G CA 0.427 45.192 45.100 -0.558 0.000 0.771 11 G HN 0.725 nan 8.290 nan 0.000 0.545 12 N N 0.924 119.540 118.700 -0.139 0.000 2.104 12 N HA -0.090 4.650 4.740 0.000 0.000 0.190 12 N C 2.530 178.038 175.510 -0.004 0.000 1.024 12 N CA 1.417 54.462 53.050 -0.010 0.000 0.853 12 N CB -0.309 38.240 38.487 0.104 0.000 1.008 12 N HN 0.244 nan 8.380 nan 0.000 0.424 13 S N 0.050 115.774 115.700 0.039 0.000 2.387 13 S HA -0.112 4.358 4.470 0.000 0.000 0.226 13 S C 1.773 176.409 174.600 0.058 0.000 1.026 13 S CA 0.455 58.686 58.200 0.053 0.000 0.972 13 S CB -0.384 62.870 63.200 0.089 0.000 0.814 13 S HN 0.449 nan 8.310 nan 0.000 0.477 14 Y N 2.704 122.961 120.300 -0.070 0.000 2.181 14 Y HA -0.140 4.410 4.550 0.000 0.000 0.288 14 Y C 1.987 177.818 175.900 -0.115 0.000 1.146 14 Y CA 1.430 59.480 58.100 -0.084 0.000 1.164 14 Y CB -0.609 37.798 38.460 -0.087 0.000 0.982 14 Y HN 0.030 nan 8.280 nan 0.000 0.515 15 K N -0.484 119.700 120.400 -0.360 0.000 2.090 15 K HA -0.262 4.058 4.320 0.000 0.000 0.218 15 K C 1.929 178.343 176.600 -0.310 0.000 1.055 15 K CA 2.747 58.822 56.287 -0.354 0.000 0.941 15 K CB -0.607 31.783 32.500 -0.184 0.000 0.722 15 K HN 0.292 nan 8.250 nan 0.000 0.458 16 V N 0.457 120.240 119.914 -0.218 0.000 2.407 16 V HA -0.165 3.955 4.120 0.000 0.000 0.245 16 V C 2.122 178.033 176.094 -0.305 0.000 1.041 16 V CA 1.527 63.691 62.300 -0.225 0.000 1.040 16 V CB -0.419 31.305 31.823 -0.164 0.000 0.671 16 V HN 0.282 nan 8.190 nan 0.000 0.455 17 R N -0.173 120.172 120.500 -0.259 0.000 2.091 17 R HA -0.181 4.159 4.340 0.000 0.000 0.238 17 R C 2.274 178.417 176.300 -0.261 0.000 1.136 17 R CA 1.634 57.589 56.100 -0.241 0.000 0.959 17 R CB -0.707 29.625 30.300 0.055 0.000 0.856 17 R HN 0.378 nan 8.270 nan 0.000 0.437 18 L N 1.077 122.066 121.223 -0.391 0.000 2.012 18 L HA -0.153 4.187 4.340 0.000 0.000 0.210 18 L C 2.310 178.967 176.870 -0.355 0.000 1.073 18 L CA 2.093 56.641 54.840 -0.486 0.000 0.748 18 L CB -0.758 40.815 42.059 -0.810 0.000 0.891 18 L HN 0.148 nan 8.230 nan 0.000 0.431 19 A N -0.638 121.995 122.820 -0.313 0.000 1.908 19 A HA -0.182 4.138 4.320 0.000 0.000 0.218 19 A C 2.268 179.714 177.584 -0.230 0.000 1.181 19 A CA 2.105 53.995 52.037 -0.244 0.000 0.627 19 A CB -0.934 17.934 19.000 -0.220 0.000 0.818 19 A HN 0.529 nan 8.150 nan 0.000 0.445 20 L N -0.914 120.148 121.223 -0.268 0.000 2.093 20 L HA -0.133 4.207 4.340 0.000 0.000 0.208 20 L C 3.062 179.865 176.870 -0.111 0.000 1.085 20 L CA 0.905 55.614 54.840 -0.218 0.000 0.755 20 L CB -0.475 41.358 42.059 -0.376 0.000 0.904 20 L HN 0.418 nan 8.230 nan 0.000 0.435 21 A N 0.170 122.901 122.820 -0.149 0.000 1.902 21 A HA -0.170 4.150 4.320 0.000 0.000 0.217 21 A C 2.231 179.711 177.584 -0.173 0.000 1.181 21 A CA 1.507 53.434 52.037 -0.183 0.000 0.623 21 A CB -0.719 18.077 19.000 -0.340 0.000 0.818 21 A HN 0.371 nan 8.150 nan 0.000 0.443 22 L N -0.937 120.178 121.223 -0.179 0.000 2.201 22 L HA -0.046 4.294 4.340 0.000 0.000 0.212 22 L C 1.880 178.684 176.870 -0.110 0.000 1.105 22 L CA 0.622 55.378 54.840 -0.141 0.000 0.775 22 L CB -0.285 41.688 42.059 -0.144 0.000 0.913 22 L HN 0.335 nan 8.230 nan 0.000 0.440 23 L N -0.852 120.308 121.223 -0.104 0.000 2.592 23 L HA 0.035 4.375 4.340 0.000 0.000 0.227 23 L C 0.381 177.226 176.870 -0.041 0.000 1.127 23 L CA -0.061 54.733 54.840 -0.077 0.000 0.884 23 L CB -0.333 41.676 42.059 -0.084 0.000 1.065 23 L HN 0.217 nan 8.230 nan 0.000 0.457 24 D N 0.958 121.335 120.400 -0.039 0.000 2.701 24 D HA -0.205 4.435 4.640 0.000 0.000 0.235 24 D C 0.223 176.553 176.300 0.049 0.000 1.155 24 D CA 0.692 54.689 54.000 -0.004 0.000 0.649 24 D CB -0.174 40.618 40.800 -0.013 0.000 1.050 24 D HN 0.374 nan 8.370 nan 0.000 0.425 25 A N 0.684 123.556 122.820 0.086 0.000 2.274 25 A HA 0.639 4.959 4.320 0.000 0.000 0.309 25 A C -2.171 175.576 177.584 0.272 0.000 1.226 25 A CA -1.217 50.923 52.037 0.172 0.000 0.853 25 A CB 0.884 20.014 19.000 0.217 0.000 1.146 25 A HN 0.176 nan 8.150 nan 0.000 0.518 26 P HA 0.407 nan 4.420 nan 0.000 0.269 26 P C -0.931 176.601 177.300 0.386 0.000 1.209 26 P CA 0.517 63.749 63.100 0.221 0.000 0.776 26 P CB 0.168 31.929 31.700 0.102 0.000 0.876 27 Y N -0.765 119.619 120.300 0.140 0.000 2.713 27 Y HA 0.702 5.252 4.550 0.000 0.000 0.335 27 Y C -1.367 174.586 175.900 0.088 0.000 1.222 27 Y CA -1.411 56.781 58.100 0.153 0.000 1.061 27 Y CB 1.194 39.773 38.460 0.197 0.000 1.314 27 Y HN 0.046 nan 8.280 nan 0.000 0.453 28 R N 2.412 122.943 120.500 0.053 0.000 2.337 28 R HA 0.752 5.092 4.340 0.000 0.000 0.319 28 R C -1.239 175.080 176.300 0.030 0.000 0.954 28 R CA -0.600 55.464 56.100 -0.059 0.000 0.840 28 R CB 1.010 31.305 30.300 -0.008 0.000 1.164 28 R HN 1.021 nan 8.270 nan 0.000 0.472 29 A N 4.002 126.805 122.820 -0.028 0.000 2.328 29 A HA 0.458 4.778 4.320 0.000 0.000 0.284 29 A C -0.423 177.114 177.584 -0.079 0.000 1.160 29 A CA -0.473 51.601 52.037 0.062 0.000 0.818 29 A CB 0.895 19.985 19.000 0.150 0.000 1.087 29 A HN 0.428 nan 8.150 nan 0.000 0.504 30 V N 3.329 123.136 119.914 -0.178 0.000 2.328 30 V HA 0.203 4.323 4.120 0.000 0.000 0.278 30 V C 0.205 176.168 176.094 -0.219 0.000 1.021 30 V CA -0.471 61.626 62.300 -0.339 0.000 0.838 30 V CB 0.886 32.317 31.823 -0.654 0.000 0.999 30 V HN 1.008 nan 8.190 nan 0.000 0.447 31 E N 3.977 124.062 120.200 -0.191 0.000 2.376 31 E HA 0.336 4.686 4.350 0.000 0.000 0.266 31 E C -0.869 175.683 176.600 -0.080 0.000 1.009 31 E CA 0.247 56.595 56.400 -0.088 0.000 0.902 31 E CB 1.117 30.785 29.700 -0.053 0.000 0.972 31 E HN 0.438 nan 8.360 nan 0.000 0.439 32 V N 5.396 125.286 119.914 -0.039 0.000 2.447 32 V HA 0.158 4.278 4.120 0.000 0.000 0.292 32 V C -0.735 175.312 176.094 -0.079 0.000 1.021 32 V CA -0.872 61.380 62.300 -0.081 0.000 0.850 32 V CB 1.819 33.535 31.823 -0.178 0.000 1.005 32 V HN 0.684 nan 8.190 nan 0.000 0.426 33 D N 4.978 125.342 120.400 -0.060 0.000 2.441 33 D HA 0.238 4.878 4.640 0.000 0.000 0.221 33 D C 1.155 177.425 176.300 -0.050 0.000 1.156 33 D CA -0.381 53.597 54.000 -0.037 0.000 0.896 33 D CB 1.196 41.985 40.800 -0.017 0.000 1.028 33 D HN 0.292 nan 8.370 nan 0.000 0.509 34 I N 3.448 123.992 120.570 -0.043 0.000 2.264 34 I HA -0.276 3.894 4.170 0.000 0.000 0.248 34 I C 2.279 178.404 176.117 0.012 0.000 1.111 34 I CA 0.859 62.139 61.300 -0.033 0.000 1.382 34 I CB -0.712 37.293 38.000 0.008 0.000 1.060 34 I HN 0.506 nan 8.210 nan 0.000 0.418 35 L N 0.271 121.508 121.223 0.023 0.000 2.131 35 L HA -0.139 4.201 4.340 0.000 0.000 0.210 35 L C 2.003 178.872 176.870 -0.002 0.000 1.092 35 L CA 1.090 55.934 54.840 0.006 0.000 0.759 35 L CB -0.443 41.586 42.059 -0.050 0.000 0.903 35 L HN 0.209 nan 8.230 nan 0.000 0.435 36 R N 0.146 120.641 120.500 -0.008 0.000 2.449 36 R HA 0.185 4.526 4.340 0.000 0.000 0.262 36 R C 1.202 177.499 176.300 -0.005 0.000 1.006 36 R CA 0.522 56.620 56.100 -0.005 0.000 1.104 36 R CB 0.011 30.308 30.300 -0.005 0.000 1.206 36 R HN 0.345 nan 8.270 nan 0.000 0.538 37 G N 1.427 110.222 108.800 -0.008 0.000 2.166 37 G HA2 -0.345 3.615 3.960 0.000 0.000 0.260 37 G HA3 -0.345 3.615 3.960 0.000 0.000 0.260 37 G C 0.639 175.514 174.900 -0.041 0.000 0.986 37 G CA 0.504 45.597 45.100 -0.013 0.000 0.683 37 G HN 0.511 nan 8.290 nan 0.000 0.527 38 E N 0.292 120.449 120.200 -0.071 0.000 2.347 38 E HA -0.014 4.336 4.350 0.000 0.000 0.196 38 E C 2.345 178.791 176.600 -0.257 0.000 1.008 38 E CA 1.004 57.340 56.400 -0.106 0.000 0.852 38 E CB -0.072 29.576 29.700 -0.087 0.000 0.783 38 E HN 0.746 nan 8.360 nan 0.000 0.505 39 S N -0.019 115.484 115.700 -0.328 0.000 2.631 39 S HA 0.149 4.620 4.470 0.000 0.000 0.217 39 S C 1.298 175.850 174.600 -0.080 0.000 0.958 39 S CA -0.212 57.667 58.200 -0.535 0.000 0.920 39 S CB 0.260 63.187 63.200 -0.456 0.000 0.776 39 S HN 0.095 nan 8.310 nan 0.000 0.517 40 R N 1.487 121.975 120.500 -0.020 0.000 2.566 40 R HA 0.149 4.489 4.340 0.000 0.000 0.388 40 R C -0.182 176.149 176.300 0.052 0.000 0.989 40 R CA 0.227 56.353 56.100 0.045 0.000 1.164 40 R CB 0.854 31.166 30.300 0.021 0.000 1.459 40 R HN 0.563 nan 8.270 nan 0.000 0.553 41 T N -1.560 113.031 114.554 0.061 0.000 2.900 41 T HA 0.121 4.471 4.350 0.000 0.000 0.307 41 T C -1.844 172.900 174.700 0.074 0.000 1.065 41 T CA -1.188 60.951 62.100 0.065 0.000 1.105 41 T CB 1.187 70.097 68.868 0.070 0.000 0.979 41 T HN -0.194 nan 8.240 nan 0.000 0.544 42 P HA -0.052 nan 4.420 nan 0.000 0.219 42 P C 1.380 178.683 177.300 0.004 0.000 1.150 42 P CA 0.579 63.690 63.100 0.018 0.000 0.814 42 P CB 0.053 31.756 31.700 0.005 0.000 0.787 43 D N -1.200 119.211 120.400 0.018 0.000 2.104 43 D HA -0.198 4.442 4.640 0.000 0.000 0.194 43 D C 1.658 177.944 176.300 -0.022 0.000 0.994 43 D CA 1.173 55.173 54.000 0.001 0.000 0.830 43 D CB -0.391 40.426 40.800 0.027 0.000 0.959 43 D HN 0.058 nan 8.370 nan 0.000 0.452 44 F N 1.043 120.934 119.950 -0.098 0.000 2.186 44 F HA -0.035 4.492 4.527 0.000 0.000 0.299 44 F C 2.263 177.954 175.800 -0.181 0.000 1.090 44 F CA 0.850 58.751 58.000 -0.165 0.000 1.307 44 F CB -0.126 38.802 39.000 -0.121 0.000 1.019 44 F HN -0.070 nan 8.300 nan 0.000 0.489 45 L N -0.550 120.649 121.223 -0.040 0.000 2.291 45 L HA -0.052 4.288 4.340 0.000 0.000 0.214 45 L C 2.665 179.435 176.870 -0.167 0.000 1.120 45 L CA 0.690 55.475 54.840 -0.090 0.000 0.799 45 L CB -1.135 40.926 42.059 0.003 0.000 0.925 45 L HN 0.166 nan 8.230 nan 0.000 0.446 46 A N 0.888 123.611 122.820 -0.162 0.000 1.908 46 A HA -0.217 4.103 4.320 0.000 0.000 0.218 46 A C 2.368 179.791 177.584 -0.268 0.000 1.181 46 A CA 1.725 53.666 52.037 -0.161 0.000 0.627 46 A CB -0.262 18.672 19.000 -0.111 0.000 0.818 46 A HN 0.367 nan 8.150 nan 0.000 0.445 47 K N -1.009 119.083 120.400 -0.513 0.000 2.076 47 K HA -0.026 4.294 4.320 0.000 0.000 0.204 47 K C 0.647 176.796 176.600 -0.752 0.000 1.051 47 K CA 1.061 56.833 56.287 -0.859 0.000 0.949 47 K CB -0.037 31.569 32.500 -1.490 0.000 0.726 47 K HN 0.551 nan 8.250 nan 0.000 0.443 48 N N 0.558 118.816 118.700 -0.736 0.000 2.609 48 N HA 0.139 4.879 4.740 0.000 0.000 0.268 48 N C -2.580 172.790 175.510 -0.235 0.000 1.106 48 N CA -1.651 51.128 53.050 -0.452 0.000 0.823 48 N CB 1.665 39.853 38.487 -0.499 0.000 1.263 48 N HN -0.272 nan 8.380 nan 0.000 0.533 49 P HA -0.086 nan 4.420 nan 0.000 0.218 49 P C 0.822 178.104 177.300 -0.031 0.000 1.146 49 P CA 1.124 64.182 63.100 -0.070 0.000 0.813 49 P CB 0.356 32.025 31.700 -0.052 0.000 0.778 50 S N -1.984 113.700 115.700 -0.027 0.000 2.522 50 S HA 0.172 4.642 4.470 0.000 0.000 0.227 50 S C 1.447 176.073 174.600 0.043 0.000 0.986 50 S CA 0.832 59.035 58.200 0.005 0.000 0.929 50 S CB -0.909 62.292 63.200 0.002 0.000 0.769 50 S HN 0.326 nan 8.310 nan 0.000 0.529 51 G N 1.446 110.300 108.800 0.091 0.000 2.246 51 G HA2 -0.236 3.724 3.960 0.000 0.000 0.273 51 G HA3 -0.236 3.724 3.960 0.000 0.000 0.273 51 G C -0.325 174.694 174.900 0.199 0.000 1.055 51 G CA -0.026 45.197 45.100 0.205 0.000 0.851 51 G HN 0.501 nan 8.290 nan 0.000 0.500 52 Q N -1.175 118.775 119.800 0.251 0.000 2.377 52 Q HA 0.664 5.004 4.340 0.000 0.000 0.271 52 Q C 0.319 176.467 176.000 0.247 0.000 1.077 52 Q CA -0.757 55.138 55.803 0.153 0.000 0.820 52 Q CB 2.968 31.748 28.738 0.072 0.000 1.347 52 Q HN 0.706 nan 8.270 nan 0.000 0.444 53 V N -0.493 119.494 119.914 0.123 0.000 2.716 53 V HA 0.720 4.840 4.120 0.000 0.000 0.304 53 V C -2.289 173.869 176.094 0.107 0.000 1.053 53 V CA -1.941 60.450 62.300 0.152 0.000 0.984 53 V CB 0.746 32.629 31.823 0.101 0.000 1.021 53 V HN 0.683 nan 8.190 nan 0.000 0.467 54 P HA 0.634 nan 4.420 nan 0.000 0.281 54 P C -1.364 176.037 177.300 0.168 0.000 1.281 54 P CA -0.635 62.552 63.100 0.145 0.000 0.811 54 P CB 1.973 33.727 31.700 0.089 0.000 1.154 55 L N 0.531 121.893 121.223 0.231 0.000 2.505 55 L HA 0.442 4.782 4.340 0.000 0.000 0.266 55 L C -1.573 175.484 176.870 0.311 0.000 0.954 55 L CA -0.783 54.179 54.840 0.204 0.000 0.852 55 L CB 1.825 43.933 42.059 0.082 0.000 1.282 55 L HN 0.141 nan 8.230 nan 0.000 0.403 56 L N 4.096 125.458 121.223 0.231 0.000 2.272 56 L HA 0.502 4.842 4.340 0.000 0.000 0.289 56 L C -0.107 176.919 176.870 0.260 0.000 1.032 56 L CA 0.181 55.156 54.840 0.224 0.000 0.810 56 L CB 1.334 43.450 42.059 0.095 0.000 1.205 56 L HN 0.728 nan 8.230 nan 0.000 0.422 57 E N 2.704 123.091 120.200 0.310 0.000 2.229 57 E HA 0.129 4.479 4.350 0.000 0.000 0.283 57 E C -0.284 176.325 176.600 0.014 0.000 1.030 57 E CA -0.009 56.453 56.400 0.103 0.000 0.836 57 E CB 1.208 31.020 29.700 0.187 0.000 1.068 57 E HN 0.795 nan 8.360 nan 0.000 0.401 58 T N 2.169 116.650 114.554 -0.122 0.000 2.978 58 T HA 0.407 4.757 4.350 0.000 0.000 0.248 58 T C -0.508 174.157 174.700 -0.057 0.000 1.018 58 T CA 0.567 62.625 62.100 -0.070 0.000 1.026 58 T CB 0.529 69.281 68.868 -0.193 0.000 1.032 58 T HN 0.584 nan 8.240 nan 0.000 0.485 59 A N 1.413 124.155 122.820 -0.129 0.000 2.540 59 A HA 0.677 4.997 4.320 0.000 0.000 0.291 59 A C -3.027 174.461 177.584 -0.160 0.000 1.083 59 A CA -1.264 50.709 52.037 -0.106 0.000 0.650 59 A CB 0.342 19.294 19.000 -0.079 0.000 1.292 59 A HN -0.040 nan 8.150 nan 0.000 0.435 60 P HA 0.341 nan 4.420 nan 0.000 0.271 60 P C 0.882 178.119 177.300 -0.105 0.000 1.226 60 P CA 1.867 64.919 63.100 -0.080 0.000 0.765 60 P CB 0.599 32.299 31.700 0.000 0.000 0.835 61 G N 2.492 111.200 108.800 -0.154 0.000 2.203 61 G HA2 -0.298 3.662 3.960 0.000 0.000 0.263 61 G HA3 -0.298 3.662 3.960 0.000 0.000 0.263 61 G C 0.215 174.976 174.900 -0.230 0.000 1.012 61 G CA 0.100 45.134 45.100 -0.111 0.000 0.749 61 G HN 0.720 nan 8.290 nan 0.000 0.512 62 R N -0.647 119.543 120.500 -0.516 0.000 2.502 62 R HA 0.652 4.992 4.340 0.000 0.000 0.300 62 R C -1.254 174.676 176.300 -0.617 0.000 0.984 62 R CA -0.761 55.112 56.100 -0.378 0.000 0.882 62 R CB 0.929 31.112 30.300 -0.196 0.000 1.180 62 R HN 0.137 nan 8.270 nan 0.000 0.444 63 Y N 3.473 123.740 120.300 -0.056 0.000 2.425 63 Y HA 0.421 4.971 4.550 0.000 0.000 0.344 63 Y C -0.766 175.083 175.900 -0.086 0.000 0.969 63 Y CA -1.010 57.050 58.100 -0.066 0.000 1.052 63 Y CB 1.998 40.392 38.460 -0.110 0.000 1.215 63 Y HN 0.404 nan 8.280 nan 0.000 0.451 64 L N 3.092 124.352 121.223 0.062 0.000 2.296 64 L HA 0.918 5.258 4.340 0.000 0.000 0.286 64 L C -0.363 176.526 176.870 0.031 0.000 1.023 64 L CA -0.292 54.541 54.840 -0.013 0.000 0.812 64 L CB 0.690 42.666 42.059 -0.140 0.000 1.223 64 L HN 0.758 nan 8.230 nan 0.000 0.421 65 A N 3.165 125.995 122.820 0.017 0.000 2.312 65 A HA 0.881 5.201 4.320 0.000 0.000 0.310 65 A C -0.810 176.785 177.584 0.018 0.000 1.139 65 A CA -0.367 51.682 52.037 0.021 0.000 0.886 65 A CB 0.610 19.611 19.000 0.003 0.000 1.350 65 A HN 0.708 nan 8.150 nan 0.000 0.479 66 E N -0.508 119.705 120.200 0.023 0.000 7.319 66 E HA -0.144 4.206 4.350 0.000 0.000 0.251 66 E C 0.941 177.549 176.600 0.013 0.000 0.944 66 E CA 0.762 57.171 56.400 0.015 0.000 1.530 66 E CB -1.707 27.996 29.700 0.005 0.000 0.918 66 E HN 1.141 nan 8.360 nan 0.000 0.271 67 S N 1.877 117.586 115.700 0.015 0.000 2.392 67 S HA -0.280 4.190 4.470 0.000 0.000 0.232 67 S C 1.318 175.915 174.600 -0.005 0.000 1.041 67 S CA 1.677 59.879 58.200 0.003 0.000 1.026 67 S CB -0.013 63.187 63.200 0.000 0.000 0.845 67 S HN 0.443 nan 8.310 nan 0.000 0.465 68 N N 2.468 121.156 118.700 -0.020 0.000 2.270 68 N HA 0.194 4.934 4.740 0.000 0.000 0.181 68 N C 1.861 177.377 175.510 0.011 0.000 1.016 68 N CA 1.305 54.334 53.050 -0.034 0.000 0.870 68 N CB -0.873 37.540 38.487 -0.124 0.000 0.979 68 N HN 0.644 nan 8.380 nan 0.000 0.431 69 A N 0.673 123.498 122.820 0.009 0.000 1.968 69 A HA 0.052 4.372 4.320 0.000 0.000 0.217 69 A C 2.182 179.851 177.584 0.141 0.000 1.169 69 A CA 0.569 52.647 52.037 0.068 0.000 0.638 69 A CB -0.457 18.556 19.000 0.021 0.000 0.812 69 A HN 0.188 nan 8.150 nan 0.000 0.446 70 I N -0.375 120.244 120.570 0.082 0.000 2.315 70 I HA -0.231 3.939 4.170 0.000 0.000 0.248 70 I C 2.313 178.483 176.117 0.088 0.000 1.117 70 I CA 0.887 62.236 61.300 0.082 0.000 1.404 70 I CB -0.331 37.680 38.000 0.018 0.000 1.071 70 I HN 0.278 nan 8.210 nan 0.000 0.419 71 L N -0.240 121.016 121.223 0.056 0.000 2.017 71 L HA -0.244 4.096 4.340 0.000 0.000 0.208 71 L C 2.567 179.483 176.870 0.076 0.000 1.073 71 L CA 1.498 56.349 54.840 0.019 0.000 0.745 71 L CB -0.707 41.357 42.059 0.008 0.000 0.894 71 L HN 0.519 nan 8.230 nan 0.000 0.432 72 W N 0.208 121.500 121.300 -0.013 0.000 2.318 72 W HA -0.335 4.325 4.660 0.000 0.000 0.313 72 W C 2.666 179.210 176.519 0.043 0.000 1.221 72 W CA 2.071 59.421 57.345 0.009 0.000 1.266 72 W CB -0.579 28.891 29.460 0.017 0.000 1.150 72 W HN 0.213 nan 8.180 nan 0.000 0.496 73 Y N 1.007 121.422 120.300 0.192 0.000 2.114 73 Y HA -0.278 4.273 4.550 0.000 0.000 0.284 73 Y C 2.709 178.592 175.900 -0.029 0.000 1.143 73 Y CA 2.753 60.914 58.100 0.102 0.000 1.135 73 Y CB -0.991 37.528 38.460 0.099 0.000 0.980 73 Y HN -0.179 nan 8.280 nan 0.000 0.499 74 L N -0.194 120.976 121.223 -0.089 0.000 2.013 74 L HA -0.301 4.039 4.340 0.000 0.000 0.212 74 L C 2.664 179.382 176.870 -0.253 0.000 1.073 74 L CA 1.533 56.225 54.840 -0.246 0.000 0.753 74 L CB -1.141 40.771 42.059 -0.245 0.000 0.890 74 L HN 0.372 nan 8.230 nan 0.000 0.432 75 A N -0.638 122.031 122.820 -0.251 0.000 2.119 75 A HA 0.036 4.356 4.320 0.000 0.000 0.217 75 A C 1.124 178.496 177.584 -0.353 0.000 1.153 75 A CA 0.095 51.958 52.037 -0.291 0.000 0.692 75 A CB -0.486 18.331 19.000 -0.305 0.000 0.799 75 A HN 0.134 nan 8.150 nan 0.000 0.458 76 V N 0.612 120.286 119.914 -0.400 0.000 2.509 76 V HA 0.339 4.459 4.120 0.000 0.000 0.297 76 V C 1.584 177.533 176.094 -0.243 0.000 1.014 76 V CA 1.363 63.445 62.300 -0.364 0.000 1.127 76 V CB -0.228 31.427 31.823 -0.280 0.000 0.925 76 V HN 1.124 nan 8.190 nan 0.000 0.480 77 G N 3.601 112.276 108.800 -0.209 0.000 2.143 77 G HA2 -0.218 3.742 3.960 0.000 0.000 0.248 77 G HA3 -0.218 3.742 3.960 0.000 0.000 0.248 77 G C 0.236 175.059 174.900 -0.129 0.000 0.991 77 G CA 0.458 45.474 45.100 -0.141 0.000 0.689 77 G HN 1.233 nan 8.290 nan 0.000 0.522 78 T N -3.409 111.053 114.554 -0.154 0.000 2.883 78 T HA 0.713 5.063 4.350 0.000 0.000 0.284 78 T C 1.626 176.249 174.700 -0.128 0.000 1.041 78 T CA 0.754 62.776 62.100 -0.129 0.000 1.007 78 T CB 1.350 70.136 68.868 -0.136 0.000 1.220 78 T HN 0.997 nan 8.240 nan 0.000 0.552 79 S N -0.103 115.530 115.700 -0.111 0.000 2.547 79 S HA 0.033 4.503 4.470 0.000 0.000 0.235 79 S C 1.592 176.118 174.600 -0.123 0.000 0.980 79 S CA 0.266 58.402 58.200 -0.108 0.000 0.941 79 S CB -0.834 62.309 63.200 -0.096 0.000 0.763 79 S HN 0.609 nan 8.310 nan 0.000 0.532 80 L N 0.796 121.936 121.223 -0.138 0.000 2.591 80 L HA 0.360 4.700 4.340 0.000 0.000 0.228 80 L C 1.067 177.841 176.870 -0.160 0.000 1.133 80 L CA -0.021 54.735 54.840 -0.140 0.000 0.880 80 L CB -0.259 41.717 42.059 -0.140 0.000 1.033 80 L HN 0.356 nan 8.230 nan 0.000 0.450 81 A N 0.873 123.578 122.820 -0.193 0.000 2.292 81 A HA 0.630 4.951 4.320 0.000 0.000 0.319 81 A C -2.285 175.213 177.584 -0.144 0.000 1.206 81 A CA -1.396 50.501 52.037 -0.233 0.000 0.835 81 A CB 0.294 19.088 19.000 -0.343 0.000 1.164 81 A HN -0.137 nan 8.150 nan 0.000 0.505 82 P HA 0.220 nan 4.420 nan 0.000 0.275 82 P C -0.327 176.950 177.300 -0.038 0.000 1.266 82 P CA -0.181 62.893 63.100 -0.043 0.000 0.793 82 P CB 0.942 32.651 31.700 0.015 0.000 1.074 83 D N -1.471 118.920 120.400 -0.016 0.000 2.338 83 D HA 0.000 4.640 4.640 0.000 0.000 0.208 83 D C 0.831 177.137 176.300 0.011 0.000 0.997 83 D CA 1.085 55.078 54.000 -0.013 0.000 0.880 83 D CB 0.238 41.029 40.800 -0.015 0.000 0.980 83 D HN 0.479 nan 8.370 nan 0.000 0.509 84 T N -1.561 113.011 114.554 0.030 0.000 2.944 84 T HA 0.396 4.746 4.350 0.000 0.000 0.284 84 T C 0.437 175.179 174.700 0.071 0.000 1.010 84 T CA -0.876 61.251 62.100 0.045 0.000 1.025 84 T CB 2.738 71.632 68.868 0.043 0.000 1.079 84 T HN -0.140 nan 8.240 nan 0.000 0.516 88 R N 1.506 122.114 120.500 0.180 0.000 2.103 88 R HA -0.032 4.308 4.340 0.000 0.000 0.242 88 R C 2.138 178.650 176.300 0.352 0.000 1.142 88 R CA 1.841 58.119 56.100 0.296 0.000 0.960 88 R CB -0.227 30.284 30.300 0.352 0.000 0.858 88 R HN 0.167 nan 8.270 nan 0.000 0.439 89 A N 0.828 123.791 122.820 0.238 0.000 1.930 89 A HA -0.192 4.128 4.320 0.000 0.000 0.217 89 A C 2.014 179.703 177.584 0.175 0.000 1.175 89 A CA 1.253 53.396 52.037 0.177 0.000 0.627 89 A CB -0.340 18.729 19.000 0.116 0.000 0.815 89 A HN 0.371 nan 8.150 nan 0.000 0.443 90 E N -0.144 120.170 120.200 0.189 0.000 2.072 90 E HA -0.107 4.243 4.350 0.000 0.000 0.191 90 E C 2.220 179.010 176.600 0.316 0.000 0.985 90 E CA 0.841 57.371 56.400 0.217 0.000 0.801 90 E CB -0.213 29.631 29.700 0.240 0.000 0.750 90 E HN 0.545 nan 8.360 nan 0.000 0.452 91 A N 1.208 124.219 122.820 0.318 0.000 1.892 91 A HA -0.200 4.120 4.320 0.000 0.000 0.218 91 A C 2.196 179.968 177.584 0.313 0.000 1.188 91 A CA 1.250 53.490 52.037 0.338 0.000 0.631 91 A CB -0.737 18.448 19.000 0.309 0.000 0.822 91 A HN 0.299 nan 8.150 nan 0.000 0.447 92 L N -0.878 120.515 121.223 0.283 0.000 2.093 92 L HA -0.228 4.112 4.340 0.000 0.000 0.208 92 L C 2.910 179.920 176.870 0.234 0.000 1.085 92 L CA 1.622 56.568 54.840 0.177 0.000 0.755 92 L CB -0.460 41.675 42.059 0.128 0.000 0.904 92 L HN 0.632 nan 8.230 nan 0.000 0.435 93 Q N -0.044 119.872 119.800 0.193 0.000 2.077 93 Q HA -0.209 4.131 4.340 0.000 0.000 0.206 93 Q C 0.707 176.676 176.000 -0.051 0.000 0.989 93 Q CA 1.479 57.316 55.803 0.057 0.000 0.853 93 Q CB -0.125 28.521 28.738 -0.153 0.000 0.907 93 Q HN 0.353 nan 8.270 nan 0.000 0.418 97 F N 2.129 122.068 119.950 -0.018 0.000 2.134 97 F HA -0.106 4.421 4.527 0.000 0.000 0.299 97 F C 2.384 177.920 175.800 -0.439 0.000 1.097 97 F CA 2.370 60.121 58.000 -0.416 0.000 1.264 97 F CB -0.150 38.699 39.000 -0.250 0.000 1.001 97 F HN 0.011 nan 8.300 nan 0.000 0.479 98 E N 0.461 120.592 120.200 -0.114 0.000 2.085 98 E HA -0.313 4.037 4.350 0.000 0.000 0.194 98 E C 2.133 178.572 176.600 -0.268 0.000 0.994 98 E CA 1.654 57.934 56.400 -0.200 0.000 0.801 98 E CB -0.374 29.326 29.700 -0.001 0.000 0.743 98 E HN 0.547 nan 8.360 nan 0.000 0.453 99 Q N -0.194 119.509 119.800 -0.162 0.000 2.124 99 Q HA -0.177 4.163 4.340 0.000 0.000 0.202 99 Q C 1.915 177.873 176.000 -0.070 0.000 0.977 99 Q CA 2.355 58.120 55.803 -0.063 0.000 0.850 99 Q CB -0.286 28.479 28.738 0.045 0.000 0.901 99 Q HN 0.640 nan 8.270 nan 0.000 0.429 100 H N -3.408 115.594 119.070 -0.114 0.000 2.604 100 H HA 0.518 5.074 4.556 0.000 0.000 0.273 100 H C 1.280 176.484 175.328 -0.206 0.000 0.971 100 H CA 0.666 56.643 56.048 -0.118 0.000 1.249 100 H CB -0.133 29.597 29.762 -0.053 0.000 1.449 100 H HN 0.161 nan 8.280 nan 0.000 0.512 101 A N 0.374 122.783 122.820 -0.685 0.000 2.035 101 A HA 0.278 4.598 4.320 0.000 0.000 0.208 101 A C 1.929 179.240 177.584 -0.456 0.000 1.206 101 A CA 0.487 52.183 52.037 -0.568 0.000 0.773 101 A CB -0.332 18.080 19.000 -0.980 0.000 0.878 101 A HN 0.312 nan 8.150 nan 0.000 0.469 102 L N -0.114 120.799 121.223 -0.517 0.000 2.187 102 L HA 0.094 4.434 4.340 0.000 0.000 0.197 102 L C 2.352 179.061 176.870 -0.269 0.000 1.090 102 L CA 2.025 56.664 54.840 -0.334 0.000 0.781 102 L CB -0.296 41.610 42.059 -0.255 0.000 0.956 102 L HN 0.508 nan 8.230 nan 0.000 0.463 103 E N -0.243 119.818 120.200 -0.232 0.000 2.274 103 E HA -0.103 4.247 4.350 0.000 0.000 0.194 103 E C -1.060 175.315 176.600 -0.375 0.000 0.996 103 E CA 0.816 57.035 56.400 -0.301 0.000 0.840 103 E CB -1.259 28.384 29.700 -0.095 0.000 0.772 103 E HN 0.336 nan 8.360 nan 0.000 0.491 104 P HA 0.051 nan 4.420 nan 0.000 0.225 104 P C 0.101 177.204 177.300 -0.329 0.000 1.156 104 P CA 1.204 64.163 63.100 -0.234 0.000 0.787 104 P CB 0.197 31.839 31.700 -0.097 0.000 0.802 105 N N -1.219 117.314 118.700 -0.278 0.000 2.622 105 N HA 0.136 4.876 4.740 0.000 0.000 0.213 105 N C 1.551 176.942 175.510 -0.198 0.000 1.037 105 N CA 0.161 53.088 53.050 -0.205 0.000 0.999 105 N CB -0.402 38.113 38.487 0.046 0.000 1.342 105 N HN -0.058 nan 8.380 nan 0.000 0.465 106 I N 1.150 121.606 120.570 -0.191 0.000 2.315 106 I HA -0.095 4.075 4.170 0.000 0.000 0.248 106 I C 2.433 178.375 176.117 -0.292 0.000 1.117 106 I CA 1.116 62.320 61.300 -0.160 0.000 1.404 106 I CB -0.616 37.172 38.000 -0.354 0.000 1.071 106 I HN 0.245 nan 8.210 nan 0.000 0.419 107 G N 0.216 108.605 108.800 -0.684 0.000 2.442 107 G HA2 -0.239 3.721 3.960 0.000 0.000 0.219 107 G HA3 -0.239 3.721 3.960 0.000 0.000 0.219 107 G C 1.769 176.374 174.900 -0.492 0.000 1.141 107 G CA 1.152 45.617 45.100 -1.058 0.000 0.763 107 G HN 0.378 nan 8.290 nan 0.000 0.554 108 S N 0.880 116.222 115.700 -0.597 0.000 2.362 108 S HA 0.135 4.605 4.470 0.000 0.000 0.221 108 S C 2.826 177.106 174.600 -0.535 0.000 1.032 108 S CA 0.956 58.700 58.200 -0.760 0.000 0.973 108 S CB -0.394 61.802 63.200 -1.673 0.000 0.849 108 S HN 0.588 nan 8.310 nan 0.000 0.465 109 A N 1.173 123.761 122.820 -0.387 0.000 1.873 109 A HA -0.219 4.101 4.320 0.000 0.000 0.218 109 A C 1.963 179.663 177.584 0.194 0.000 1.193 109 A CA 2.096 54.233 52.037 0.168 0.000 0.629 109 A CB -1.250 17.946 19.000 0.326 0.000 0.826 109 A HN 0.597 nan 8.150 nan 0.000 0.447 110 Y N -0.816 119.507 120.300 0.039 0.000 2.128 110 Y HA -0.252 4.299 4.550 0.000 0.000 0.284 110 Y C 2.029 177.956 175.900 0.046 0.000 1.154 110 Y CA 2.071 60.210 58.100 0.065 0.000 1.149 110 Y CB -0.652 37.868 38.460 0.100 0.000 0.976 110 Y HN 0.335 nan 8.280 nan 0.000 0.505 111 F N -0.582 119.235 119.950 -0.223 0.000 2.069 111 F HA -0.229 4.298 4.527 0.000 0.000 0.298 111 F C 1.668 177.171 175.800 -0.496 0.000 1.113 111 F CA 2.151 59.874 58.000 -0.463 0.000 1.214 111 F CB -0.887 37.797 39.000 -0.527 0.000 0.978 111 F HN 0.124 nan 8.300 nan 0.000 0.474 112 W N 0.299 121.540 121.300 -0.098 0.000 2.409 112 W HA -0.019 4.641 4.660 0.000 0.000 0.299 112 W C 2.256 178.704 176.519 -0.117 0.000 1.203 112 W CA 0.942 58.227 57.345 -0.099 0.000 1.298 112 W CB -0.629 28.946 29.460 0.192 0.000 1.127 112 W HN -0.043 nan 8.180 nan 0.000 0.528 113 L N -1.137 120.179 121.223 0.155 0.000 2.240 113 L HA -0.102 4.238 4.340 0.000 0.000 0.211 113 L C 1.666 178.498 176.870 -0.064 0.000 1.106 113 L CA 0.688 55.568 54.840 0.067 0.000 0.793 113 L CB -0.666 41.455 42.059 0.103 0.000 0.927 113 L HN 0.085 nan 8.230 nan 0.000 0.446 114 C N -1.877 117.286 119.300 -0.229 0.000 3.097 114 C HA 0.225 4.685 4.460 0.000 0.000 0.335 114 C C 2.181 176.911 174.990 -0.433 0.000 1.283 114 C CA -0.396 58.428 59.018 -0.325 0.000 1.778 114 C CB 0.282 27.814 27.740 -0.347 0.000 2.365 114 C HN 0.309 nan 8.230 nan 0.000 0.627 115 L N 0.646 121.517 121.223 -0.587 0.000 2.269 115 L HA 0.262 4.602 4.340 0.000 0.000 0.200 115 L C 0.843 177.444 176.870 -0.449 0.000 1.069 115 L CA 1.496 56.014 54.840 -0.538 0.000 0.804 115 L CB -0.345 41.312 42.059 -0.669 0.000 0.987 115 L HN 0.043 nan 8.230 nan 0.000 0.468 116 V N 1.223 120.820 119.914 -0.529 0.000 2.408 116 V HA 0.115 4.235 4.120 0.000 0.000 0.267 116 V C 0.306 176.306 176.094 -0.155 0.000 1.047 116 V CA -0.974 61.107 62.300 -0.364 0.000 0.937 116 V CB 0.597 32.181 31.823 -0.398 0.000 0.999 116 V HN 0.180 nan 8.190 nan 0.000 0.472 117 K N 3.979 124.315 120.400 -0.106 0.000 2.473 117 K HA 0.212 4.532 4.320 0.000 0.000 0.277 117 K C 1.261 177.856 176.600 -0.007 0.000 1.052 117 K CA 1.142 57.400 56.287 -0.049 0.000 1.114 117 K CB -0.257 32.221 32.500 -0.037 0.000 0.869 117 K HN 1.094 nan 8.250 nan 0.000 0.481 118 G N 2.817 111.618 108.800 0.000 0.000 2.390 118 G HA2 -0.289 3.671 3.960 0.000 0.000 0.299 118 G HA3 -0.289 3.671 3.960 0.000 0.000 0.299 118 G C 0.791 175.727 174.900 0.061 0.000 1.002 118 G CA 0.382 45.494 45.100 0.021 0.000 0.979 118 G HN 0.838 nan 8.290 nan 0.000 0.513 119 G N -0.865 108.003 108.800 0.114 0.000 2.920 119 G HA2 0.097 4.057 3.960 0.000 0.000 0.208 119 G HA3 0.097 4.057 3.960 0.000 0.000 0.208 119 G C 1.397 176.388 174.900 0.151 0.000 1.159 119 G CA 0.994 46.251 45.100 0.263 0.000 0.784 119 G HN 0.703 nan 8.290 nan 0.000 0.535 120 R N 0.626 121.169 120.500 0.072 0.000 2.075 120 R HA -0.069 4.271 4.340 0.000 0.000 0.232 120 R C 1.488 177.747 176.300 -0.068 0.000 1.126 120 R CA 1.807 57.920 56.100 0.021 0.000 0.963 120 R CB -0.085 30.222 30.300 0.011 0.000 0.858 120 R HN 0.191 nan 8.270 nan 0.000 0.435 121 D N 0.661 121.023 120.400 -0.063 0.000 2.213 121 D HA -0.079 4.561 4.640 0.000 0.000 0.205 121 D C 1.988 178.205 176.300 -0.139 0.000 0.961 121 D CA 0.663 54.604 54.000 -0.099 0.000 0.853 121 D CB -0.120 40.647 40.800 -0.055 0.000 0.967 121 D HN 0.296 nan 8.370 nan 0.000 0.496 122 L N 0.336 121.488 121.223 -0.118 0.000 2.349 122 L HA -0.155 4.185 4.340 0.000 0.000 0.220 122 L C 1.692 178.364 176.870 -0.331 0.000 1.130 122 L CA 1.071 55.809 54.840 -0.170 0.000 0.791 122 L CB -0.217 41.753 42.059 -0.148 0.000 0.918 122 L HN -0.025 nan 8.230 nan 0.000 0.444 123 Q N -1.943 117.590 119.800 -0.446 0.000 2.140 123 Q HA 0.104 4.444 4.340 0.000 0.000 0.227 123 Q C 1.761 177.206 176.000 -0.925 0.000 0.798 123 Q CA 0.220 55.629 55.803 -0.657 0.000 0.987 123 Q CB 0.677 29.056 28.738 -0.597 0.000 1.161 123 Q HN 0.336 nan 8.270 nan 0.000 0.480 124 T N 1.172 115.251 114.554 -0.792 0.000 2.836 124 T HA -0.203 4.147 4.350 0.000 0.000 0.268 124 T C 1.386 175.753 174.700 -0.554 0.000 1.080 124 T CA 2.239 64.002 62.100 -0.561 0.000 1.128 124 T CB -0.215 68.450 68.868 -0.338 0.000 0.839 124 T HN 0.567 nan 8.240 nan 0.000 0.507 125 H N 0.951 119.863 119.070 -0.262 0.000 2.384 125 H HA 0.523 5.079 4.556 0.000 0.000 0.300 125 H C 2.374 177.477 175.328 -0.374 0.000 1.057 125 H CA 0.673 56.568 56.048 -0.255 0.000 1.370 125 H CB -0.921 28.712 29.762 -0.215 0.000 1.417 125 H HN 0.362 nan 8.280 nan 0.000 0.527 126 A N 1.314 123.916 122.820 -0.364 0.000 2.015 126 A HA -0.005 4.315 4.320 0.000 0.000 0.219 126 A C 2.292 179.139 177.584 -1.228 0.000 1.163 126 A CA 0.968 52.493 52.037 -0.854 0.000 0.646 126 A CB -0.864 17.402 19.000 -1.223 0.000 0.806 126 A HN 0.358 nan 8.150 nan 0.000 0.448 127 L N -0.852 119.877 121.223 -0.822 0.000 1.989 127 L HA -0.241 4.099 4.340 0.000 0.000 0.211 127 L C 2.516 179.270 176.870 -0.193 0.000 1.071 127 L CA 1.974 56.602 54.840 -0.354 0.000 0.749 127 L CB -0.427 41.511 42.059 -0.202 0.000 0.890 127 L HN 0.455 nan 8.230 nan 0.000 0.431 128 E N -0.144 119.943 120.200 -0.188 0.000 2.164 128 E HA -0.307 4.044 4.350 0.000 0.000 0.206 128 E C 1.726 178.306 176.600 -0.033 0.000 1.032 128 E CA 2.091 58.440 56.400 -0.085 0.000 0.832 128 E CB 0.009 29.660 29.700 -0.081 0.000 0.742 128 E HN 0.447 nan 8.360 nan 0.000 0.460 129 D N -1.445 118.897 120.400 -0.097 0.000 2.110 129 D HA -0.107 4.533 4.640 0.000 0.000 0.202 129 D C 1.666 178.086 176.300 0.200 0.000 0.975 129 D CA 0.703 54.705 54.000 0.004 0.000 0.839 129 D CB -0.389 40.361 40.800 -0.084 0.000 0.996 129 D HN 0.299 nan 8.370 nan 0.000 0.464 130 W N 1.831 123.166 121.300 0.059 0.000 2.304 130 W HA -0.131 4.529 4.660 0.000 0.000 0.315 130 W C 2.359 178.952 176.519 0.124 0.000 1.233 130 W CA 0.398 57.797 57.345 0.091 0.000 1.261 130 W CB -1.341 28.169 29.460 0.084 0.000 1.150 130 W HN 0.041 nan 8.180 nan 0.000 0.494 131 L N -0.212 121.139 121.223 0.213 0.000 2.017 131 L HA -0.200 4.140 4.340 0.000 0.000 0.208 131 L C 2.381 179.425 176.870 0.290 0.000 1.073 131 L CA 1.670 56.514 54.840 0.006 0.000 0.745 131 L CB -1.069 40.947 42.059 -0.072 0.000 0.894 131 L HN 0.049 nan 8.230 nan 0.000 0.432 132 E N -0.056 120.313 120.200 0.281 0.000 2.072 132 E HA -0.192 4.159 4.350 0.000 0.000 0.191 132 E C 2.335 179.115 176.600 0.300 0.000 0.985 132 E CA 0.965 57.551 56.400 0.311 0.000 0.801 132 E CB -0.009 29.808 29.700 0.196 0.000 0.750 132 E HN 0.466 nan 8.360 nan 0.000 0.452 133 R N 0.091 120.741 120.500 0.251 0.000 2.073 133 R HA -0.034 4.306 4.340 0.000 0.000 0.229 133 R C 2.536 178.945 176.300 0.181 0.000 1.120 133 R CA 0.976 57.197 56.100 0.200 0.000 0.967 133 R CB -0.412 29.996 30.300 0.180 0.000 0.862 133 R HN 0.158 nan 8.270 nan 0.000 0.436 134 G N 0.180 109.112 108.800 0.221 0.000 2.440 134 G HA2 -0.275 3.685 3.960 0.000 0.000 0.218 134 G HA3 -0.275 3.685 3.960 0.000 0.000 0.218 134 G C 0.952 175.886 174.900 0.058 0.000 1.154 134 G CA 0.721 45.873 45.100 0.085 0.000 0.767 134 G HN 0.244 nan 8.290 nan 0.000 0.552 135 Y N 1.181 121.667 120.300 0.310 0.000 2.242 135 Y HA 0.126 4.676 4.550 0.000 0.000 0.291 135 Y C 3.080 179.097 175.900 0.195 0.000 1.137 135 Y CA 0.427 58.681 58.100 0.257 0.000 1.181 135 Y CB -0.486 38.190 38.460 0.359 0.000 0.989 135 Y HN 0.262 nan 8.280 nan 0.000 0.527 136 A N -0.157 122.872 122.820 0.349 0.000 1.933 136 A HA -0.108 4.212 4.320 0.000 0.000 0.218 136 A C 2.455 180.184 177.584 0.240 0.000 1.175 136 A CA 1.742 53.942 52.037 0.271 0.000 0.628 136 A CB -1.138 17.995 19.000 0.222 0.000 0.814 136 A HN 0.381 nan 8.150 nan 0.000 0.444 137 A N -0.197 122.729 122.820 0.177 0.000 1.873 137 A HA -0.027 4.293 4.320 0.000 0.000 0.215 137 A C 2.118 179.821 177.584 0.197 0.000 1.186 137 A CA 1.441 53.602 52.037 0.206 0.000 0.616 137 A CB -0.658 18.331 19.000 -0.018 0.000 0.823 137 A HN 0.454 nan 8.150 nan 0.000 0.442 138 L N -0.897 120.310 121.223 -0.027 0.000 2.187 138 L HA -0.230 4.110 4.340 0.000 0.000 0.213 138 L C 2.789 179.594 176.870 -0.109 0.000 1.100 138 L CA 1.596 56.278 54.840 -0.262 0.000 0.765 138 L CB -0.286 41.303 42.059 -0.785 0.000 0.904 138 L HN 0.521 nan 8.230 nan 0.000 0.437 139 Q N -0.306 119.604 119.800 0.184 0.000 2.096 139 Q HA -0.020 4.320 4.340 0.000 0.000 0.197 139 Q C 0.989 177.155 176.000 0.277 0.000 0.964 139 Q CA 0.655 56.692 55.803 0.390 0.000 0.838 139 Q CB 0.066 29.052 28.738 0.414 0.000 0.906 139 Q HN 0.207 nan 8.270 nan 0.000 0.444 143 N N 0.538 119.314 118.700 0.128 0.000 2.166 143 N HA -0.160 4.580 4.740 0.000 0.000 0.186 143 N C 1.552 177.100 175.510 0.064 0.000 1.019 143 N CA 1.618 54.727 53.050 0.097 0.000 0.856 143 N CB -0.495 38.069 38.487 0.128 0.000 0.993 143 N HN 0.375 nan 8.380 nan 0.000 0.426 144 H N 0.683 119.734 119.070 -0.033 0.000 2.395 144 H HA 0.089 4.645 4.556 0.000 0.000 0.299 144 H C 1.742 176.906 175.328 -0.273 0.000 1.070 144 H CA 0.789 56.769 56.048 -0.114 0.000 1.356 144 H CB 0.126 29.809 29.762 -0.131 0.000 1.401 144 H HN 0.124 nan 8.280 nan 0.000 0.524 145 L N 0.591 121.626 121.223 -0.313 0.000 2.478 145 L HA -0.070 4.270 4.340 0.000 0.000 0.223 145 L C 2.487 179.206 176.870 -0.251 0.000 1.140 145 L CA 0.137 54.726 54.840 -0.417 0.000 0.842 145 L CB -0.064 41.741 42.059 -0.422 0.000 0.953 145 L HN 0.052 nan 8.230 nan 0.000 0.452 146 K N 0.177 120.483 120.400 -0.157 0.000 2.113 146 K HA -0.144 4.176 4.320 0.000 0.000 0.208 146 K C 1.616 178.135 176.600 -0.134 0.000 1.047 146 K CA 1.915 58.139 56.287 -0.105 0.000 0.928 146 K CB -0.383 32.084 32.500 -0.055 0.000 0.716 146 K HN 0.426 nan 8.250 nan 0.000 0.446 147 T N -2.141 112.298 114.554 -0.191 0.000 3.288 147 T HA 0.256 4.606 4.350 0.000 0.000 0.293 147 T C -0.009 174.543 174.700 -0.246 0.000 1.008 147 T CA -0.723 61.270 62.100 -0.178 0.000 0.929 147 T CB 0.080 68.867 68.868 -0.135 0.000 1.152 147 T HN -0.101 nan 8.240 nan 0.000 0.517 148 N N 0.579 119.073 118.700 -0.343 0.000 2.324 148 N HA 0.263 5.003 4.740 0.000 0.000 0.285 148 N C -0.884 174.395 175.510 -0.385 0.000 1.076 148 N CA -0.425 52.397 53.050 -0.379 0.000 0.864 148 N CB 2.558 40.655 38.487 -0.650 0.000 1.632 148 N HN -0.080 nan 8.380 nan 0.000 0.478 149 D N 0.128 120.332 120.400 -0.325 0.000 2.271 149 D HA 0.098 4.738 4.640 0.000 0.000 0.206 149 D C -0.445 175.396 176.300 -0.764 0.000 0.967 149 D CA 1.410 55.103 54.000 -0.511 0.000 0.867 149 D CB 0.368 40.838 40.800 -0.551 0.000 0.960 149 D HN 0.447 nan 8.370 nan 0.000 0.509 150 Y N -1.845 118.380 120.300 -0.125 0.000 2.576 150 Y HA 0.273 4.823 4.550 0.000 0.000 0.346 150 Y C 0.504 176.267 175.900 -0.229 0.000 1.018 150 Y CA -1.125 56.942 58.100 -0.054 0.000 1.050 150 Y CB 0.827 39.333 38.460 0.077 0.000 1.280 150 Y HN -0.321 nan 8.280 nan 0.000 0.474 151 F N 0.796 120.733 119.950 -0.021 0.000 2.146 151 F HA 0.085 4.612 4.527 0.000 0.000 0.298 151 F C 1.244 177.008 175.800 -0.059 0.000 1.096 151 F CA 1.427 59.230 58.000 -0.329 0.000 1.275 151 F CB -0.063 38.455 39.000 -0.803 0.000 1.008 151 F HN 0.473 nan 8.300 nan 0.000 0.480 152 A N -1.531 121.444 122.820 0.259 0.000 2.413 152 A HA 0.707 5.027 4.320 0.000 0.000 0.307 152 A C 0.834 178.534 177.584 0.194 0.000 1.087 152 A CA -0.264 51.938 52.037 0.274 0.000 0.750 152 A CB 1.094 20.274 19.000 0.299 0.000 1.296 152 A HN 0.771 nan 8.150 nan 0.000 0.423 153 A N 0.073 122.993 122.820 0.167 0.000 3.132 153 A HA 0.160 4.481 4.320 0.000 0.000 0.266 153 A C 2.188 179.821 177.584 0.080 0.000 1.216 153 A CA 2.071 54.171 52.037 0.106 0.000 0.985 153 A CB -1.914 17.131 19.000 0.074 0.000 1.102 153 A HN 3.115 nan 8.150 nan 0.000 0.833 154 G N -1.855 107.014 108.800 0.115 0.000 2.225 154 G HA2 -0.065 3.895 3.960 0.000 0.000 0.267 154 G HA3 -0.065 3.895 3.960 0.000 0.000 0.267 154 G C -0.056 174.894 174.900 0.083 0.000 1.024 154 G CA 1.774 46.953 45.100 0.131 0.000 0.784 154 G HN 2.426 nan 8.290 nan 0.000 0.507 155 Q N -2.000 117.764 119.800 -0.061 0.000 2.590 155 Q HA 0.723 5.063 4.340 0.000 0.000 0.295 155 Q C -0.628 175.001 176.000 -0.619 0.000 0.973 155 Q CA -1.375 54.169 55.803 -0.433 0.000 0.768 155 Q CB 1.252 29.848 28.738 -0.237 0.000 1.479 155 Q HN 0.653 nan 8.270 nan 0.000 0.419 156 L N 2.124 122.820 121.223 -0.879 0.000 2.455 156 L HA 0.397 4.737 4.340 0.000 0.000 0.272 156 L C -0.528 176.247 176.870 -0.158 0.000 1.174 156 L CA 1.076 55.651 54.840 -0.442 0.000 0.869 156 L CB 0.900 42.742 42.059 -0.361 0.000 1.130 156 L HN 0.914 nan 8.230 nan 0.000 0.474 157 T N 1.285 115.834 114.554 -0.008 0.000 2.804 157 T HA 0.373 4.723 4.350 0.000 0.000 0.290 157 T C 1.330 176.049 174.700 0.031 0.000 1.099 157 T CA -0.179 61.920 62.100 -0.003 0.000 1.011 157 T CB 0.488 69.382 68.868 0.042 0.000 1.291 157 T HN 0.611 nan 8.240 nan 0.000 0.523 158 I N -0.545 120.027 120.570 0.003 0.000 2.530 158 I HA 0.070 4.240 4.170 0.000 0.000 0.257 158 I C 2.581 178.749 176.117 0.085 0.000 1.179 158 I CA 1.346 62.657 61.300 0.017 0.000 1.440 158 I CB -0.994 37.000 38.000 -0.009 0.000 1.087 158 I HN 0.674 nan 8.210 nan 0.000 0.440 159 A N 1.756 124.658 122.820 0.137 0.000 1.940 159 A HA -0.220 4.100 4.320 0.000 0.000 0.219 159 A C 2.033 179.730 177.584 0.189 0.000 1.176 159 A CA 2.182 54.318 52.037 0.165 0.000 0.631 159 A CB -0.681 18.453 19.000 0.224 0.000 0.814 159 A HN 0.552 nan 8.150 nan 0.000 0.446 160 D N -0.326 120.256 120.400 0.303 0.000 2.123 160 D HA -0.093 4.547 4.640 0.000 0.000 0.200 160 D C 1.796 178.352 176.300 0.426 0.000 0.976 160 D CA 1.169 55.508 54.000 0.566 0.000 0.831 160 D CB -0.272 40.915 40.800 0.645 0.000 0.974 160 D HN 0.362 nan 8.370 nan 0.000 0.469 161 I N 2.072 122.755 120.570 0.188 0.000 2.194 161 I HA -0.258 3.912 4.170 0.000 0.000 0.246 161 I C 2.575 178.748 176.117 0.093 0.000 1.093 161 I CA 0.942 62.285 61.300 0.072 0.000 1.355 161 I CB -0.674 37.294 38.000 -0.052 0.000 1.046 161 I HN -0.091 nan 8.210 nan 0.000 0.413 162 A N -0.217 122.654 122.820 0.086 0.000 1.930 162 A HA -0.113 4.207 4.320 0.000 0.000 0.217 162 A C 2.302 179.944 177.584 0.095 0.000 1.175 162 A CA 1.467 53.536 52.037 0.053 0.000 0.627 162 A CB -0.841 18.181 19.000 0.038 0.000 0.815 162 A HN 0.414 nan 8.150 nan 0.000 0.443 163 L N -2.526 118.793 121.223 0.160 0.000 2.179 163 L HA -0.068 4.272 4.340 0.000 0.000 0.208 163 L C 2.428 179.536 176.870 0.397 0.000 1.096 163 L CA 0.908 55.854 54.840 0.177 0.000 0.779 163 L CB -0.488 41.508 42.059 -0.104 0.000 0.922 163 L HN 0.528 nan 8.230 nan 0.000 0.443 164 Y N 1.191 121.714 120.300 0.371 0.000 2.207 164 Y HA -0.239 4.311 4.550 0.000 0.000 0.287 164 Y C 2.316 178.314 175.900 0.163 0.000 1.156 164 Y CA 1.365 59.584 58.100 0.199 0.000 1.182 164 Y CB -0.683 37.750 38.460 -0.044 0.000 0.979 164 Y HN 0.124 nan 8.280 nan 0.000 0.521 165 G N -0.764 108.078 108.800 0.071 0.000 2.599 165 G HA2 -0.359 3.601 3.960 0.000 0.000 0.219 165 G HA3 -0.359 3.601 3.960 0.000 0.000 0.219 165 G C 1.254 176.027 174.900 -0.212 0.000 1.193 165 G CA 1.840 46.884 45.100 -0.093 0.000 0.778 165 G HN 0.514 nan 8.290 nan 0.000 0.589 166 Y N 0.149 120.446 120.300 -0.006 0.000 2.479 166 Y HA 0.153 4.703 4.550 0.000 0.000 0.283 166 Y C 3.247 179.036 175.900 -0.186 0.000 1.109 166 Y CA 0.975 58.990 58.100 -0.142 0.000 1.239 166 Y CB -0.430 37.934 38.460 -0.161 0.000 1.108 166 Y HN 0.114 nan 8.280 nan 0.000 0.548 167 T N -0.492 114.073 114.554 0.017 0.000 2.737 167 T HA -0.285 4.065 4.350 0.000 0.000 0.269 167 T C 1.514 176.158 174.700 -0.094 0.000 1.040 167 T CA 2.191 64.278 62.100 -0.022 0.000 1.142 167 T CB -0.622 68.348 68.868 0.171 0.000 0.861 167 T HN 0.721 nan 8.240 nan 0.000 0.456 168 H N 0.775 119.615 119.070 -0.383 0.000 2.545 168 H HA 0.157 4.713 4.556 0.000 0.000 0.282 168 H C 1.741 176.951 175.328 -0.198 0.000 1.020 168 H CA 1.020 56.817 56.048 -0.420 0.000 1.243 168 H CB -0.300 28.893 29.762 -0.947 0.000 1.377 168 H HN 0.364 nan 8.280 nan 0.000 0.581 169 V N -2.923 116.573 119.914 -0.697 0.000 3.621 169 V HA 0.495 4.615 4.120 0.000 0.000 0.285 169 V C 2.256 178.281 176.094 -0.116 0.000 1.346 169 V CA 0.233 62.240 62.300 -0.488 0.000 1.104 169 V CB -0.044 31.421 31.823 -0.598 0.000 0.913 169 V HN 0.521 nan 8.190 nan 0.000 0.432 170 A N 0.997 123.758 122.820 -0.098 0.000 1.902 170 A HA -0.246 4.074 4.320 0.000 0.000 0.217 170 A C 1.861 179.564 177.584 0.199 0.000 1.181 170 A CA 2.186 54.224 52.037 0.001 0.000 0.623 170 A CB -0.923 17.904 19.000 -0.288 0.000 0.818 170 A HN 0.538 nan 8.150 nan 0.000 0.443 171 D N -0.694 119.780 120.400 0.124 0.000 2.339 171 D HA -0.245 4.395 4.640 0.000 0.000 0.189 171 D C 1.961 178.349 176.300 0.146 0.000 1.022 171 D CA 2.242 56.328 54.000 0.143 0.000 0.884 171 D CB -0.150 40.701 40.800 0.084 0.000 0.916 171 D HN 0.645 nan 8.370 nan 0.000 0.453 172 Q N -1.748 118.127 119.800 0.124 0.000 2.356 172 Q HA 0.163 4.503 4.340 0.000 0.000 0.205 172 Q C 0.996 177.080 176.000 0.140 0.000 0.901 172 Q CA 0.476 56.347 55.803 0.114 0.000 0.938 172 Q CB 0.751 29.545 28.738 0.094 0.000 1.081 172 Q HN 0.521 nan 8.270 nan 0.000 0.517 173 C N -1.474 117.945 119.300 0.198 0.000 2.660 173 C HA 0.508 4.968 4.460 0.000 0.000 0.265 173 C C -0.479 174.596 174.990 0.141 0.000 1.573 173 C CA -0.799 58.334 59.018 0.193 0.000 1.751 173 C CB -0.622 27.274 27.740 0.259 0.000 3.033 173 C HN 0.341 nan 8.230 nan 0.000 0.511 174 D N -1.096 119.362 120.400 0.097 0.000 3.026 174 D HA -0.122 4.518 4.640 0.000 0.000 0.205 174 D C -0.527 175.718 176.300 -0.092 0.000 1.028 174 D CA 0.965 54.956 54.000 -0.015 0.000 0.991 174 D CB -1.747 38.989 40.800 -0.105 0.000 1.067 174 D HN 0.611 nan 8.370 nan 0.000 0.439 175 F N 0.921 120.908 119.950 0.061 0.000 2.422 175 F HA 0.427 4.954 4.527 0.000 0.000 0.333 175 F C 0.733 176.657 175.800 0.208 0.000 1.095 175 F CA -0.839 57.193 58.000 0.053 0.000 1.038 175 F CB 1.254 40.175 39.000 -0.133 0.000 1.156 175 F HN -0.281 nan 8.300 nan 0.000 0.483 176 D N 3.157 123.905 120.400 0.581 0.000 2.392 176 D HA 0.281 4.921 4.640 0.000 0.000 0.228 176 D C -0.215 176.430 176.300 0.576 0.000 1.074 176 D CA -0.334 53.933 54.000 0.445 0.000 0.838 176 D CB 1.115 42.106 40.800 0.317 0.000 1.067 176 D HN 0.265 nan 8.370 nan 0.000 0.511 177 L N 3.188 124.687 121.223 0.459 0.000 2.629 177 L HA 0.100 4.440 4.340 0.000 0.000 0.230 177 L C 2.212 179.321 176.870 0.398 0.000 1.151 177 L CA 0.359 55.532 54.840 0.555 0.000 0.924 177 L CB -0.893 41.381 42.059 0.358 0.000 1.137 177 L HN 0.543 nan 8.230 nan 0.000 0.457 178 S N -1.789 114.057 115.700 0.244 0.000 2.383 178 S HA -0.235 4.235 4.470 0.000 0.000 0.229 178 S C 1.973 176.585 174.600 0.020 0.000 1.030 178 S CA 1.723 59.992 58.200 0.115 0.000 1.002 178 S CB -0.730 62.515 63.200 0.074 0.000 0.829 178 S HN 0.492 nan 8.310 nan 0.000 0.467 179 T N -0.477 114.012 114.554 -0.109 0.000 3.160 179 T HA 0.211 4.561 4.350 0.000 0.000 0.257 179 T C -0.230 174.085 174.700 -0.642 0.000 1.147 179 T CA -0.162 61.694 62.100 -0.406 0.000 1.064 179 T CB -0.690 67.843 68.868 -0.558 0.000 0.949 179 T HN 0.375 nan 8.240 nan 0.000 0.526 180 F N 1.616 121.630 119.950 0.107 0.000 2.523 180 F HA 0.420 4.947 4.527 0.000 0.000 0.322 180 F C -1.849 174.006 175.800 0.093 0.000 1.361 180 F CA -2.553 55.511 58.000 0.106 0.000 1.151 180 F CB 1.613 40.699 39.000 0.143 0.000 1.391 180 F HN -0.019 nan 8.300 nan 0.000 0.566 181 P HA -0.122 nan 4.420 nan 0.000 0.220 181 P C 1.517 178.888 177.300 0.119 0.000 1.152 181 P CA 1.206 64.379 63.100 0.121 0.000 0.812 181 P CB 0.389 32.124 31.700 0.059 0.000 0.792 182 A N 0.092 122.978 122.820 0.110 0.000 1.969 182 A HA -0.070 4.250 4.320 0.000 0.000 0.218 182 A C 2.407 180.065 177.584 0.123 0.000 1.169 182 A CA 1.362 53.441 52.037 0.070 0.000 0.635 182 A CB -1.585 17.422 19.000 0.011 0.000 0.810 182 A HN 0.036 nan 8.150 nan 0.000 0.445 183 V N 0.804 120.834 119.914 0.193 0.000 2.343 183 V HA -0.309 3.811 4.120 0.000 0.000 0.247 183 V C 2.148 178.460 176.094 0.364 0.000 1.051 183 V CA 2.374 64.844 62.300 0.283 0.000 1.036 183 V CB -1.151 30.819 31.823 0.244 0.000 0.654 183 V HN 0.665 nan 8.190 nan 0.000 0.451 184 N N 0.407 119.261 118.700 0.257 0.000 2.188 184 N HA -0.096 4.644 4.740 0.000 0.000 0.184 184 N C 1.916 177.514 175.510 0.146 0.000 1.018 184 N CA 1.172 54.340 53.050 0.198 0.000 0.858 184 N CB -0.356 38.226 38.487 0.159 0.000 0.989 184 N HN 0.472 nan 8.380 nan 0.000 0.426 185 A N 0.423 123.319 122.820 0.127 0.000 1.933 185 A HA -0.183 4.137 4.320 0.000 0.000 0.218 185 A C 1.943 179.564 177.584 0.062 0.000 1.175 185 A CA 1.218 53.295 52.037 0.066 0.000 0.628 185 A CB -1.002 18.021 19.000 0.037 0.000 0.814 185 A HN 0.668 nan 8.150 nan 0.000 0.444 186 W N 0.635 121.896 121.300 -0.064 0.000 2.409 186 W HA -0.081 4.579 4.660 -0.000 0.000 0.299 186 W C 1.575 178.103 176.519 0.014 0.000 1.203 186 W CA 1.523 58.816 57.345 -0.088 0.000 1.298 186 W CB -0.364 29.034 29.460 -0.104 0.000 1.127 186 W HN 0.222 nan 8.180 nan 0.000 0.528 187 L N 0.814 121.972 121.223 -0.107 0.000 2.043 187 L HA -0.270 4.070 4.340 0.000 0.000 0.212 187 L C 2.622 179.341 176.870 -0.250 0.000 1.075 187 L CA 1.776 56.476 54.840 -0.234 0.000 0.752 187 L CB -0.835 41.269 42.059 0.075 0.000 0.891 187 L HN -0.067 nan 8.230 nan 0.000 0.432 188 R N -0.481 119.919 120.500 -0.166 0.000 2.090 188 R HA -0.058 4.282 4.340 0.000 0.000 0.228 188 R C 2.374 178.517 176.300 -0.261 0.000 1.110 188 R CA 1.000 56.989 56.100 -0.184 0.000 0.973 188 R CB -0.225 30.019 30.300 -0.093 0.000 0.869 188 R HN 0.187 nan 8.270 nan 0.000 0.440 189 R N -0.426 119.925 120.500 -0.248 0.000 2.083 189 R HA -0.124 4.216 4.340 0.000 0.000 0.237 189 R C 2.052 178.172 176.300 -0.300 0.000 1.137 189 R CA 1.745 57.715 56.100 -0.216 0.000 0.951 189 R CB -0.473 29.716 30.300 -0.184 0.000 0.851 189 R HN 0.061 nan 8.270 nan 0.000 0.434 190 V N 1.056 120.665 119.914 -0.508 0.000 2.287 190 V HA -0.255 3.865 4.120 0.000 0.000 0.248 190 V C 1.871 177.435 176.094 -0.884 0.000 1.053 190 V CA 2.004 63.919 62.300 -0.641 0.000 1.027 190 V CB -0.479 30.775 31.823 -0.948 0.000 0.646 190 V HN 0.374 nan 8.190 nan 0.000 0.447 191 E N -0.320 119.220 120.200 -1.099 0.000 2.204 191 E HA -0.249 4.101 4.350 0.000 0.000 0.195 191 E C 2.111 178.189 176.600 -0.871 0.000 0.990 191 E CA 1.006 56.470 56.400 -1.560 0.000 0.821 191 E CB -0.127 29.044 29.700 -0.882 0.000 0.750 191 E HN 0.648 nan 8.360 nan 0.000 0.477 192 Q N 0.114 119.622 119.800 -0.487 0.000 2.403 192 Q HA 0.052 4.392 4.340 0.000 0.000 0.203 192 Q C -0.227 175.660 176.000 -0.189 0.000 0.932 192 Q CA 0.137 55.780 55.803 -0.267 0.000 0.945 192 Q CB 0.664 29.295 28.738 -0.179 0.000 1.045 192 Q HN 0.046 nan 8.270 nan 0.000 0.511 193 T N 3.106 117.532 114.554 -0.213 0.000 2.888 193 T HA 0.116 4.466 4.350 0.000 0.000 0.301 193 T C -2.318 172.344 174.700 -0.063 0.000 1.001 193 T CA -1.059 60.972 62.100 -0.116 0.000 1.147 193 T CB 0.570 69.370 68.868 -0.113 0.000 0.931 193 T HN -0.006 nan 8.240 nan 0.000 0.541 194 P HA 0.174 nan 4.420 nan 0.000 0.264 194 P C 1.061 178.332 177.300 -0.048 0.000 1.183 194 P CA 0.872 63.946 63.100 -0.044 0.000 0.763 194 P CB 0.191 31.863 31.700 -0.047 0.000 0.807 195 G N 1.902 110.671 108.800 -0.053 0.000 2.179 195 G HA2 -0.297 3.664 3.960 0.000 0.000 0.260 195 G HA3 -0.297 3.664 3.960 0.000 0.000 0.260 195 G C 0.131 174.956 174.900 -0.123 0.000 0.977 195 G CA -0.374 44.665 45.100 -0.102 0.000 0.641 195 G HN 0.549 nan 8.290 nan 0.000 0.533 196 F N 2.156 121.973 119.950 -0.220 0.000 2.563 196 F HA 0.522 5.049 4.527 0.000 0.000 0.363 196 F C 0.828 176.461 175.800 -0.278 0.000 1.123 196 F CA -0.037 57.811 58.000 -0.252 0.000 1.307 196 F CB 0.367 39.227 39.000 -0.233 0.000 1.115 196 F HN 0.392 nan 8.300 nan 0.000 0.592 197 I N 2.335 122.256 120.570 -1.082 0.000 2.689 197 I HA 0.566 4.736 4.170 0.000 0.000 0.299 197 I C -0.040 175.567 176.117 -0.850 0.000 1.059 197 I CA -0.759 60.026 61.300 -0.858 0.000 1.055 197 I CB 1.797 39.251 38.000 -0.911 0.000 1.243 197 I HN 0.677 nan 8.210 nan 0.000 0.425 201 W N 2.984 124.258 121.300 -0.044 0.000 2.193 201 W HA 0.421 5.081 4.660 0.000 0.000 0.338 201 W C -0.087 176.430 176.519 -0.003 0.000 1.310 201 W CA 1.373 58.706 57.345 -0.020 0.000 1.243 201 W CB 0.851 30.294 29.460 -0.027 0.000 1.165 201 W HN 0.063 nan 8.180 nan 0.000 0.566 202 T N 4.546 118.591 114.554 -0.848 0.000 2.912 202 T HA 0.494 4.844 4.350 0.000 0.000 0.299 202 T C -2.153 171.683 174.700 -1.439 0.000 1.052 202 T CA -1.849 59.749 62.100 -0.836 0.000 0.996 202 T CB 1.244 69.868 68.868 -0.407 0.000 1.070 202 T HN 0.272 nan 8.240 nan 0.000 0.465 207 A N 4.157 126.939 122.820 -0.064 0.000 2.409 207 A HA 0.815 5.135 4.320 0.000 0.000 0.262 207 A C 0.512 178.087 177.584 -0.015 0.000 1.113 207 A CA 0.102 52.117 52.037 -0.036 0.000 0.790 207 A CB 0.621 19.598 19.000 -0.039 0.000 1.046 207 A HN 0.915 nan 8.150 nan 0.000 0.496 208 A N 2.327 125.149 122.820 0.003 0.000 2.310 208 A HA 0.539 4.859 4.320 0.000 0.000 0.299 208 A C -0.280 177.323 177.584 0.031 0.000 1.147 208 A CA -0.415 51.635 52.037 0.022 0.000 0.818 208 A CB 0.397 19.416 19.000 0.032 0.000 1.096 208 A HN 0.768 nan 8.150 nan 0.000 0.495 209 D N 2.481 122.903 120.400 0.036 0.000 2.412 209 D HA 0.380 5.020 4.640 0.000 0.000 0.224 209 D C -1.512 174.828 176.300 0.067 0.000 1.093 209 D CA -1.884 52.130 54.000 0.023 0.000 0.850 209 D CB 1.366 42.152 40.800 -0.022 0.000 1.046 209 D HN 0.190 nan 8.370 nan 0.000 0.507 210 P HA -0.103 nan 4.420 nan 0.000 0.221 210 P C 1.204 178.631 177.300 0.212 0.000 1.150 210 P CA 0.922 64.135 63.100 0.188 0.000 0.800 210 P CB -0.102 31.664 31.700 0.111 0.000 0.787 211 T N -2.037 112.567 114.554 0.082 0.000 3.098 211 T HA -0.060 4.290 4.350 0.000 0.000 0.266 211 T C 1.586 176.269 174.700 -0.029 0.000 1.145 211 T CA 1.165 63.285 62.100 0.034 0.000 1.092 211 T CB -1.220 67.634 68.868 -0.023 0.000 0.908 211 T HN 0.203 nan 8.240 nan 0.000 0.526 212 S N -0.203 115.431 115.700 -0.110 0.000 2.660 212 S HA 0.193 4.663 4.470 0.000 0.000 0.223 212 S C 0.826 175.149 174.600 -0.461 0.000 0.963 212 S CA -0.468 57.532 58.200 -0.333 0.000 0.932 212 S CB -0.935 61.995 63.200 -0.450 0.000 0.775 212 S HN 0.480 nan 8.310 nan 0.000 0.531 213 F N 1.402 121.346 119.950 -0.011 0.000 2.732 213 F HA 0.515 5.042 4.527 0.000 0.000 0.303 213 F C 2.204 177.969 175.800 -0.059 0.000 1.110 213 F CA -0.329 57.667 58.000 -0.006 0.000 1.355 213 F CB -0.428 38.583 39.000 0.017 0.000 1.081 213 F HN 0.311 nan 8.300 nan 0.000 0.565 214 A N 0.461 123.275 122.820 -0.010 0.000 1.902 214 A HA 0.198 4.518 4.320 0.000 0.000 0.217 214 A C 1.654 179.181 177.584 -0.095 0.000 1.181 214 A CA 1.052 53.063 52.037 -0.043 0.000 0.623 214 A CB -0.837 18.122 19.000 -0.068 0.000 0.818 214 A HN 0.176 nan 8.150 nan 0.000 0.443 215 A N 1.102 123.766 122.820 -0.260 0.000 2.328 215 A HA 0.486 4.806 4.320 0.000 0.000 0.284 215 A C 0.330 177.809 177.584 -0.175 0.000 1.160 215 A CA -0.362 51.473 52.037 -0.336 0.000 0.818 215 A CB 0.033 18.604 19.000 -0.716 0.000 1.087 215 A HN 0.622 nan 8.150 nan 0.000 0.504 216 E N 2.394 122.622 120.200 0.047 0.000 2.392 216 E HA 0.454 4.804 4.350 0.000 0.000 0.259 216 E C 0.658 177.467 176.600 0.349 0.000 1.108 216 E CA -0.069 56.433 56.400 0.171 0.000 0.916 216 E CB 0.373 30.143 29.700 0.118 0.000 0.989 216 E HN 1.757 nan 8.360 nan 0.000 0.432 217 G N 1.076 110.059 108.800 0.304 0.000 2.645 217 G HA2 -0.262 3.698 3.960 0.000 0.000 0.246 217 G HA3 -0.262 3.698 3.960 0.000 0.000 0.246 217 G C -0.597 174.632 174.900 0.548 0.000 1.322 217 G CA 0.173 45.464 45.100 0.318 0.000 0.898 217 G HN 0.874 nan 8.290 nan 0.000 0.573 218 H N -1.579 117.573 119.070 0.137 0.000 2.960 218 H HA 0.595 5.151 4.556 0.000 0.000 0.302 218 H C 0.617 175.820 175.328 -0.208 0.000 1.515 218 H CA -0.387 55.688 56.048 0.045 0.000 1.431 218 H CB 1.516 31.312 29.762 0.056 0.000 1.890 218 H HN 0.808 nan 8.280 nan 0.000 0.762 219 H N 0.214 119.208 119.070 -0.126 0.000 2.969 219 H HA -0.126 4.430 4.556 0.000 0.000 0.269 219 H C 0.266 175.370 175.328 -0.372 0.000 1.230 219 H CA 0.415 56.345 56.048 -0.196 0.000 1.123 219 H CB -1.484 28.364 29.762 0.145 0.000 1.289 219 H HN 0.672 nan 8.280 nan 0.000 0.364 220 H N -0.265 118.764 119.070 -0.069 0.000 2.575 220 H HA 0.117 4.673 4.556 0.000 0.000 0.267 220 H C 1.049 176.122 175.328 -0.424 0.000 0.966 220 H CA 0.342 56.262 56.048 -0.213 0.000 1.165 220 H CB 0.552 30.129 29.762 -0.309 0.000 1.433 220 H HN 0.592 nan 8.280 nan 0.000 0.544 221 H N 0.804 119.699 119.070 -0.293 0.000 2.481 221 H HA 0.113 4.669 4.556 0.000 0.000 0.273 221 H C -0.222 174.971 175.328 -0.226 0.000 1.145 221 H CA -0.281 55.625 56.048 -0.237 0.000 0.964 221 H CB 0.412 30.023 29.762 -0.252 0.000 1.722 221 H HN 0.273 nan 8.280 nan 0.000 0.573 222 H N 1.305 120.464 119.070 0.148 0.000 2.944 222 H HA 0.102 4.658 4.556 0.000 0.000 0.278 222 H C 0.596 176.080 175.328 0.260 0.000 1.083 222 H CA 0.399 56.550 56.048 0.172 0.000 1.479 222 H CB 0.096 29.970 29.762 0.186 0.000 1.486 222 H HN 0.610 nan 8.280 nan 0.000 0.493 223 H N 0.000 119.192 119.070 0.203 0.000 2.539 223 H HA 0.000 4.556 4.556 0.000 0.000 0.296 223 H CA 0.000 56.120 56.048 0.121 0.000 1.023 223 H CB 0.000 29.866 29.762 0.173 0.000 1.292 223 H HN 0.000 nan 8.280 nan 0.000 0.496