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 3b3j_1_A DATA FIRST_RESID 147 DATA SEQUENCE AVQYFQFYGY LSQQQNMMQD YVRTGTYQRA ILQNHTDFKD KIVLDVGCGS DATA SEQUENCE GILSFFAAQA GARKIYAVEA STMAQHAEVL VKSNNLTDRI VVIPGKVEEV DATA SEQUENCE SLPEQVDIII SEPMGYMLFN ERMLESYLHA KKYLKPSGNM FPTIGDVHLA DATA SEQUENCE PFTDEQLYME QFTKANFWYQ PSFHGVDLSA LRGAAVDEYF RQPVVDTFDI DATA SEQUENCE RILMAKSVKY TVNFLEAKEG DLHRIEIPFK FHMLHSGLVH GLAFWFDVAF DATA SEQUENCE IGSIMTVWLS TAPTEPLTHW YQVRCLFQSP LFAKAGDTLS GTCLLIANKR DATA SEQUENCE QSYDISIVAQ VDQTGSKSSN LLDLKNPFFR YT 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 147 A HA 0.000 nan 4.320 nan 0.000 0.244 147 A C 0.000 177.589 177.584 0.008 0.000 1.274 147 A CA 0.000 52.044 52.037 0.012 0.000 0.836 147 A CB 0.000 19.010 19.000 0.017 0.000 0.831 148 V N 0.227 120.152 119.914 0.017 0.000 3.322 148 V HA -0.141 3.979 4.120 -0.001 0.000 0.477 148 V C -0.618 175.496 176.094 0.033 0.000 0.682 148 V CA 1.347 63.640 62.300 -0.011 0.000 2.020 148 V CB -1.121 30.676 31.823 -0.043 0.000 2.473 148 V HN 0.863 nan 8.190 nan 0.000 0.500 149 Q N 3.179 122.991 119.800 0.019 0.000 2.345 149 Q HA 0.655 4.995 4.340 -0.001 0.000 0.275 149 Q C -1.759 174.134 176.000 -0.179 0.000 1.063 149 Q CA -0.865 54.923 55.803 -0.025 0.000 0.819 149 Q CB 3.007 31.767 28.738 0.038 0.000 1.356 149 Q HN 0.663 nan 8.270 nan 0.000 0.418 150 Y N 1.058 121.174 120.300 -0.307 0.000 2.331 150 Y HA 0.530 5.080 4.550 -0.000 0.000 0.338 150 Y C -0.728 175.065 175.900 -0.177 0.000 0.992 150 Y CA -0.356 57.646 58.100 -0.164 0.000 1.121 150 Y CB 0.896 39.223 38.460 -0.222 0.000 1.184 150 Y HN 0.456 nan 8.280 nan 0.000 0.469 151 F N 0.516 120.754 119.950 0.480 0.000 2.577 151 F HA 0.401 4.927 4.527 -0.000 0.000 0.318 151 F C -0.110 175.972 175.800 0.469 0.000 1.065 151 F CA -1.371 56.918 58.000 0.481 0.000 0.929 151 F CB 1.601 40.861 39.000 0.435 0.000 1.237 151 F HN 0.290 nan 8.300 nan 0.000 0.468 152 Q N 2.097 122.175 119.800 0.463 0.000 2.255 152 Q HA -0.012 4.327 4.340 -0.001 0.000 0.280 152 Q C 0.814 176.927 176.000 0.189 0.000 1.068 152 Q CA 0.131 55.969 55.803 0.059 0.000 0.911 152 Q CB 0.501 29.263 28.738 0.039 0.000 1.157 152 Q HN 0.765 nan 8.270 nan 0.000 0.380 153 F N 3.248 123.161 119.950 -0.060 0.000 2.126 153 F HA -0.259 4.268 4.527 -0.001 0.000 0.299 153 F C 0.986 176.688 175.800 -0.163 0.000 1.096 153 F CA 1.622 59.550 58.000 -0.121 0.000 1.255 153 F CB 0.091 38.922 39.000 -0.281 0.000 0.997 153 F HN 0.622 nan 8.300 nan 0.000 0.479 154 Y N -0.247 120.064 120.300 0.019 0.000 2.509 154 Y HA 0.115 4.665 4.550 -0.001 0.000 0.293 154 Y C 2.378 178.213 175.900 -0.107 0.000 1.133 154 Y CA 0.886 58.934 58.100 -0.087 0.000 1.283 154 Y CB -0.774 37.681 38.460 -0.009 0.000 1.001 154 Y HN 0.130 nan 8.280 nan 0.000 0.555 155 G N -2.851 105.990 108.800 0.068 0.000 3.453 155 G HA2 -0.089 3.871 3.960 -0.001 0.000 0.263 155 G HA3 -0.089 3.871 3.960 -0.001 0.000 0.263 155 G C 1.009 175.896 174.900 -0.022 0.000 1.060 155 G CA -0.172 44.942 45.100 0.023 0.000 0.793 155 G HN 0.327 nan 8.290 nan 0.000 0.532 156 Y N 0.885 121.069 120.300 -0.194 0.000 2.163 156 Y HA 0.168 4.717 4.550 -0.001 0.000 0.288 156 Y C 0.957 176.673 175.900 -0.306 0.000 1.136 156 Y CA 0.342 58.281 58.100 -0.268 0.000 1.147 156 Y CB 0.008 38.262 38.460 -0.342 0.000 0.987 156 Y HN 0.016 nan 8.280 nan 0.000 0.509 157 L N 0.984 121.995 121.223 -0.353 0.000 2.426 157 L HA 0.116 4.455 4.340 -0.001 0.000 0.271 157 L C 0.914 177.606 176.870 -0.296 0.000 1.169 157 L CA -0.031 54.591 54.840 -0.364 0.000 0.836 157 L CB 0.506 42.420 42.059 -0.242 0.000 1.112 157 L HN 0.278 nan 8.230 nan 0.000 0.465 158 S N 2.124 117.653 115.700 -0.286 0.000 2.587 158 S HA 0.006 4.476 4.470 -0.001 0.000 0.260 158 S C 0.955 175.470 174.600 -0.142 0.000 1.353 158 S CA -0.020 58.058 58.200 -0.202 0.000 0.995 158 S CB 0.303 63.392 63.200 -0.185 0.000 0.912 158 S HN 0.670 nan 8.310 nan 0.000 0.568 159 Q N -0.310 119.425 119.800 -0.109 0.000 2.084 159 Q HA -0.201 4.139 4.340 -0.001 0.000 0.202 159 Q C 2.284 178.240 176.000 -0.074 0.000 0.978 159 Q CA 1.780 57.536 55.803 -0.078 0.000 0.844 159 Q CB -0.261 28.438 28.738 -0.064 0.000 0.898 159 Q HN 0.819 nan 8.270 nan 0.000 0.426 160 Q N 0.461 120.211 119.800 -0.083 0.000 2.084 160 Q HA -0.195 4.145 4.340 -0.001 0.000 0.202 160 Q C 1.781 177.730 176.000 -0.085 0.000 0.978 160 Q CA 1.880 57.635 55.803 -0.079 0.000 0.844 160 Q CB -0.020 28.669 28.738 -0.083 0.000 0.898 160 Q HN 0.403 nan 8.270 nan 0.000 0.426 161 Q N -0.448 119.289 119.800 -0.105 0.000 2.050 161 Q HA -0.129 4.210 4.340 -0.001 0.000 0.202 161 Q C 1.927 177.869 176.000 -0.097 0.000 0.980 161 Q CA 1.348 57.084 55.803 -0.111 0.000 0.840 161 Q CB -0.168 28.480 28.738 -0.150 0.000 0.898 161 Q HN 0.429 nan 8.270 nan 0.000 0.424 162 N N 0.016 118.660 118.700 -0.093 0.000 2.104 162 N HA -0.146 4.594 4.740 -0.001 0.000 0.190 162 N C 1.695 177.186 175.510 -0.033 0.000 1.024 162 N CA 1.253 54.266 53.050 -0.061 0.000 0.853 162 N CB -0.097 38.364 38.487 -0.044 0.000 1.008 162 N HN 0.281 nan 8.380 nan 0.000 0.424 163 M N 0.010 119.591 119.600 -0.032 0.000 2.099 163 M HA -0.073 4.407 4.480 -0.001 0.000 0.262 163 M C 2.137 178.439 176.300 0.003 0.000 1.067 163 M CA 0.976 56.271 55.300 -0.010 0.000 1.124 163 M CB -0.854 31.733 32.600 -0.022 0.000 1.353 163 M HN 0.095 nan 8.290 nan 0.000 0.410 164 M N 0.709 120.293 119.600 -0.027 0.000 2.149 164 M HA -0.207 4.273 4.480 -0.001 0.000 0.261 164 M C 2.094 178.398 176.300 0.007 0.000 1.064 164 M CA 1.848 57.142 55.300 -0.012 0.000 1.102 164 M CB -0.725 31.845 32.600 -0.050 0.000 1.369 164 M HN 0.313 nan 8.290 nan 0.000 0.408 165 Q N -0.509 119.262 119.800 -0.049 0.000 2.119 165 Q HA -0.180 4.159 4.340 -0.001 0.000 0.201 165 Q C 1.236 177.169 176.000 -0.111 0.000 0.972 165 Q CA 1.667 57.403 55.803 -0.112 0.000 0.847 165 Q CB -0.013 28.640 28.738 -0.140 0.000 0.903 165 Q HN 0.516 nan 8.270 nan 0.000 0.433 166 D N -0.481 119.901 120.400 -0.031 0.000 2.178 166 D HA -0.176 4.464 4.640 -0.001 0.000 0.202 166 D C 1.501 177.807 176.300 0.010 0.000 0.974 166 D CA 0.832 54.828 54.000 -0.007 0.000 0.841 166 D CB -0.335 40.493 40.800 0.047 0.000 0.953 166 D HN 0.346 nan 8.370 nan 0.000 0.478 167 Y N 1.737 121.999 120.300 -0.062 0.000 2.145 167 Y HA -0.213 4.337 4.550 -0.001 0.000 0.286 167 Y C 2.248 178.108 175.900 -0.068 0.000 1.145 167 Y CA 1.159 59.234 58.100 -0.042 0.000 1.148 167 Y CB -0.307 38.128 38.460 -0.041 0.000 0.981 167 Y HN -0.225 nan 8.280 nan 0.000 0.507 168 V N 0.743 120.626 119.914 -0.051 0.000 2.295 168 V HA -0.301 3.819 4.120 -0.001 0.000 0.246 168 V C 2.368 178.312 176.094 -0.249 0.000 1.049 168 V CA 2.400 64.618 62.300 -0.137 0.000 1.024 168 V CB -0.529 31.248 31.823 -0.077 0.000 0.648 168 V HN 0.348 nan 8.190 nan 0.000 0.447 169 R N 0.292 120.577 120.500 -0.359 0.000 2.062 169 R HA -0.104 4.236 4.340 -0.001 0.000 0.229 169 R C 2.487 178.379 176.300 -0.679 0.000 1.128 169 R CA 1.789 57.571 56.100 -0.530 0.000 0.960 169 R CB -0.857 29.035 30.300 -0.680 0.000 0.855 169 R HN 0.721 nan 8.270 nan 0.000 0.432 170 T N -1.586 112.757 114.554 -0.352 0.000 2.803 170 T HA -0.101 4.248 4.350 -0.001 0.000 0.269 170 T C 2.117 176.767 174.700 -0.083 0.000 1.052 170 T CA 1.223 63.295 62.100 -0.047 0.000 1.136 170 T CB -0.713 68.261 68.868 0.178 0.000 0.864 170 T HN 0.350 nan 8.240 nan 0.000 0.467 171 G N 1.555 110.191 108.800 -0.274 0.000 2.476 171 G HA2 -0.274 3.686 3.960 -0.001 0.000 0.218 171 G HA3 -0.274 3.686 3.960 -0.001 0.000 0.218 171 G C 1.817 176.601 174.900 -0.193 0.000 1.164 171 G CA 1.743 46.653 45.100 -0.317 0.000 0.768 171 G HN 0.663 nan 8.290 nan 0.000 0.560 172 T N -1.608 112.867 114.554 -0.132 0.000 2.995 172 T HA -0.051 4.299 4.350 -0.001 0.000 0.269 172 T C 2.082 176.884 174.700 0.170 0.000 1.091 172 T CA 1.200 63.316 62.100 0.027 0.000 1.128 172 T CB -0.341 68.624 68.868 0.162 0.000 0.891 172 T HN 0.286 nan 8.240 nan 0.000 0.492 173 Y N 1.435 121.862 120.300 0.211 0.000 2.263 173 Y HA 0.135 4.684 4.550 -0.000 0.000 0.292 173 Y C 2.766 178.694 175.900 0.047 0.000 1.130 173 Y CA 0.326 58.597 58.100 0.284 0.000 1.179 173 Y CB -1.165 37.533 38.460 0.397 0.000 0.998 173 Y HN 0.368 nan 8.280 nan 0.000 0.532 174 Q N 0.762 120.464 119.800 -0.163 0.000 2.050 174 Q HA -0.192 4.148 4.340 -0.001 0.000 0.202 174 Q C 2.243 178.065 176.000 -0.296 0.000 0.980 174 Q CA 1.525 56.905 55.803 -0.706 0.000 0.840 174 Q CB -0.042 27.878 28.738 -1.364 0.000 0.898 174 Q HN 0.407 nan 8.270 nan 0.000 0.424 175 R N -0.102 120.306 120.500 -0.152 0.000 2.096 175 R HA -0.173 4.167 4.340 -0.001 0.000 0.240 175 R C 2.369 178.709 176.300 0.067 0.000 1.139 175 R CA 1.338 57.414 56.100 -0.040 0.000 0.952 175 R CB -0.476 29.820 30.300 -0.006 0.000 0.854 175 R HN 0.339 nan 8.270 nan 0.000 0.436 176 A N 1.182 124.105 122.820 0.172 0.000 1.883 176 A HA -0.162 4.157 4.320 -0.001 0.000 0.217 176 A C 2.171 179.940 177.584 0.307 0.000 1.186 176 A CA 1.351 53.577 52.037 0.315 0.000 0.624 176 A CB -0.513 18.783 19.000 0.493 0.000 0.822 176 A HN 0.206 nan 8.150 nan 0.000 0.444 177 I N -0.432 120.199 120.570 0.101 0.000 2.226 177 I HA -0.250 3.920 4.170 -0.001 0.000 0.245 177 I C 2.389 178.491 176.117 -0.026 0.000 1.100 177 I CA 1.044 62.254 61.300 -0.150 0.000 1.374 177 I CB -0.302 37.340 38.000 -0.597 0.000 1.057 177 I HN 0.297 nan 8.210 nan 0.000 0.413 178 L N -0.130 121.075 121.223 -0.029 0.000 2.027 178 L HA -0.233 4.107 4.340 -0.001 0.000 0.206 178 L C 2.600 179.559 176.870 0.148 0.000 1.074 178 L CA 1.435 56.289 54.840 0.024 0.000 0.745 178 L CB -0.586 41.438 42.059 -0.058 0.000 0.898 178 L HN 0.267 nan 8.230 nan 0.000 0.433 179 Q N 0.058 119.954 119.800 0.159 0.000 2.181 179 Q HA -0.183 4.157 4.340 -0.001 0.000 0.205 179 Q C 0.669 176.846 176.000 0.296 0.000 0.980 179 Q CA 1.418 57.343 55.803 0.204 0.000 0.862 179 Q CB -0.049 28.793 28.738 0.174 0.000 0.905 179 Q HN 0.497 nan 8.270 nan 0.000 0.429 180 N N -0.060 118.853 118.700 0.355 0.000 2.453 180 N HA -0.014 4.725 4.740 -0.001 0.000 0.270 180 N C 0.516 176.272 175.510 0.409 0.000 1.195 180 N CA -0.111 53.175 53.050 0.394 0.000 0.902 180 N CB 0.365 39.218 38.487 0.610 0.000 1.186 180 N HN 0.329 nan 8.380 nan 0.000 0.510 181 H N -1.431 117.795 119.070 0.259 0.000 2.460 181 H HA -0.116 4.440 4.556 -0.000 0.000 0.297 181 H C 1.420 176.895 175.328 0.245 0.000 1.103 181 H CA 1.349 57.543 56.048 0.245 0.000 1.292 181 H CB -0.366 29.471 29.762 0.125 0.000 1.376 181 H HN 0.073 nan 8.280 nan 0.000 0.531 182 T N 0.458 114.732 114.554 -0.467 0.000 2.962 182 T HA -0.108 4.242 4.350 -0.001 0.000 0.270 182 T C 0.857 175.507 174.700 -0.083 0.000 1.088 182 T CA 1.499 63.400 62.100 -0.332 0.000 1.127 182 T CB -0.357 68.321 68.868 -0.316 0.000 0.883 182 T HN 0.435 nan 8.240 nan 0.000 0.493 183 D N -0.742 119.662 120.400 0.006 0.000 2.349 183 D HA 0.169 4.809 4.640 -0.001 0.000 0.215 183 D C 0.818 176.899 176.300 -0.364 0.000 1.016 183 D CA 0.459 54.387 54.000 -0.121 0.000 0.870 183 D CB 0.147 40.929 40.800 -0.031 0.000 0.917 183 D HN 0.455 nan 8.370 nan 0.000 0.524 184 F N -0.063 119.909 119.950 0.038 0.000 2.747 184 F HA 0.206 4.732 4.527 -0.000 0.000 0.305 184 F C 1.066 176.878 175.800 0.019 0.000 1.065 184 F CA -0.413 57.601 58.000 0.023 0.000 1.230 184 F CB 0.315 39.323 39.000 0.013 0.000 1.027 184 F HN -0.375 nan 8.300 nan 0.000 0.607 185 K N 2.323 122.831 120.400 0.180 0.000 2.437 185 K HA -0.100 4.220 4.320 -0.001 0.000 0.277 185 K C -0.256 176.388 176.600 0.073 0.000 1.073 185 K CA 0.823 57.184 56.287 0.124 0.000 1.105 185 K CB -0.179 32.384 32.500 0.105 0.000 0.881 185 K HN 0.265 nan 8.250 nan 0.000 0.475 186 D N 1.790 122.230 120.400 0.067 0.000 2.945 186 D HA -0.174 4.466 4.640 -0.001 0.000 0.225 186 D C -0.330 175.988 176.300 0.030 0.000 1.158 186 D CA 1.203 55.227 54.000 0.040 0.000 0.805 186 D CB -0.160 40.659 40.800 0.032 0.000 1.098 186 D HN 0.504 nan 8.370 nan 0.000 0.426 187 K N -0.167 120.256 120.400 0.039 0.000 2.139 187 K HA 0.609 4.928 4.320 -0.001 0.000 0.243 187 K C 0.751 177.368 176.600 0.027 0.000 0.983 187 K CA -0.767 55.534 56.287 0.023 0.000 0.890 187 K CB 1.347 33.844 32.500 -0.005 0.000 1.090 187 K HN 0.023 nan 8.250 nan 0.000 0.445 188 I N 1.297 121.885 120.570 0.030 0.000 2.353 188 I HA 0.208 4.377 4.170 -0.001 0.000 0.293 188 I C -0.320 175.835 176.117 0.064 0.000 0.992 188 I CA -0.837 60.492 61.300 0.048 0.000 1.268 188 I CB 1.400 39.453 38.000 0.089 0.000 1.387 188 I HN -0.004 nan 8.210 nan 0.000 0.478 189 V N 6.750 126.704 119.914 0.067 0.000 2.656 189 V HA 0.431 4.551 4.120 -0.001 0.000 0.307 189 V C -0.646 175.512 176.094 0.108 0.000 1.051 189 V CA -0.733 61.618 62.300 0.084 0.000 0.893 189 V CB 2.200 34.083 31.823 0.099 0.000 0.999 189 V HN 0.452 nan 8.190 nan 0.000 0.426 190 L N 3.621 124.910 121.223 0.111 0.000 2.298 190 L HA 0.681 5.021 4.340 -0.001 0.000 0.284 190 L C -0.704 176.218 176.870 0.087 0.000 1.013 190 L CA 0.037 54.941 54.840 0.106 0.000 0.824 190 L CB 1.393 43.501 42.059 0.082 0.000 1.221 190 L HN 0.710 nan 8.230 nan 0.000 0.418 191 D N 4.019 124.451 120.400 0.054 0.000 2.317 191 D HA 0.248 4.888 4.640 -0.001 0.000 0.234 191 D C -1.050 175.276 176.300 0.043 0.000 1.112 191 D CA -0.046 53.973 54.000 0.031 0.000 0.840 191 D CB 1.501 42.283 40.800 -0.030 0.000 1.078 191 D HN 0.324 nan 8.370 nan 0.000 0.486 192 V N 4.678 124.635 119.914 0.071 0.000 2.304 192 V HA 0.577 4.697 4.120 -0.001 0.000 0.269 192 V C 0.731 176.847 176.094 0.037 0.000 1.036 192 V CA 0.205 62.552 62.300 0.079 0.000 0.840 192 V CB 0.391 32.310 31.823 0.159 0.000 1.036 192 V HN 0.887 nan 8.190 nan 0.000 0.466 193 G N 4.439 113.254 108.800 0.025 0.000 3.293 193 G HA2 -0.024 3.936 3.960 -0.001 0.000 0.683 193 G HA3 -0.024 3.936 3.960 -0.001 0.000 0.683 193 G C 0.106 175.005 174.900 -0.001 0.000 1.352 193 G CA 0.122 45.231 45.100 0.015 0.000 1.179 193 G HN 2.610 nan 8.290 nan 0.000 0.590 194 C N 1.493 120.797 119.300 0.006 0.000 0.168 194 C HA 0.422 4.882 4.460 -0.001 0.000 0.017 194 C C 1.940 176.931 174.990 0.002 0.000 0.171 194 C CA 1.020 60.043 59.018 0.009 0.000 0.499 194 C CB -0.940 26.804 27.740 0.007 0.000 3.212 194 C HN 3.723 nan 8.230 nan 0.000 1.118 195 G N 2.631 111.445 108.800 0.023 0.000 2.159 195 G HA2 0.148 4.107 3.960 -0.001 0.000 0.227 195 G HA3 0.148 4.107 3.960 -0.001 0.000 0.227 195 G C 1.299 176.221 174.900 0.036 0.000 0.986 195 G CA 1.569 46.687 45.100 0.030 0.000 0.651 195 G HN 3.163 nan 8.290 nan 0.000 0.523 196 S N -2.115 113.614 115.700 0.047 0.000 3.490 196 S HA 0.124 4.594 4.470 -0.001 0.000 0.301 196 S C 2.596 177.256 174.600 0.100 0.000 1.233 196 S CA 2.112 60.356 58.200 0.074 0.000 0.914 196 S CB -1.240 62.015 63.200 0.092 0.000 1.047 196 S HN 2.842 nan 8.310 nan 0.000 0.602 197 G N 0.106 108.942 108.800 0.061 0.000 2.175 197 G HA2 -0.292 3.667 3.960 -0.001 0.000 0.244 197 G HA3 -0.292 3.667 3.960 -0.001 0.000 0.244 197 G C 0.672 175.616 174.900 0.073 0.000 0.982 197 G CA 0.413 45.543 45.100 0.050 0.000 0.641 197 G HN 0.878 nan 8.290 nan 0.000 0.527 198 I N 0.573 121.163 120.570 0.033 0.000 2.264 198 I HA -0.099 4.071 4.170 -0.001 0.000 0.248 198 I C 2.623 178.433 176.117 -0.511 0.000 1.111 198 I CA 1.584 62.821 61.300 -0.105 0.000 1.382 198 I CB -0.132 37.737 38.000 -0.218 0.000 1.060 198 I HN 0.377 nan 8.210 nan 0.000 0.418 199 L N -0.011 120.978 121.223 -0.391 0.000 2.131 199 L HA -0.202 4.137 4.340 -0.001 0.000 0.210 199 L C 2.541 179.225 176.870 -0.312 0.000 1.092 199 L CA 1.138 55.744 54.840 -0.389 0.000 0.759 199 L CB -0.599 41.351 42.059 -0.182 0.000 0.903 199 L HN 0.220 nan 8.230 nan 0.000 0.435 200 S N -0.153 115.386 115.700 -0.269 0.000 2.399 200 S HA -0.139 4.331 4.470 -0.001 0.000 0.231 200 S C 1.699 176.077 174.600 -0.371 0.000 1.022 200 S CA 1.302 59.311 58.200 -0.319 0.000 0.983 200 S CB -0.309 62.650 63.200 -0.402 0.000 0.803 200 S HN 0.288 nan 8.310 nan 0.000 0.480 201 F N 0.533 120.326 119.950 -0.262 0.000 2.259 201 F HA 0.056 4.582 4.527 -0.000 0.000 0.298 201 F C 1.776 177.571 175.800 -0.008 0.000 1.088 201 F CA 0.551 58.454 58.000 -0.162 0.000 1.358 201 F CB -0.475 38.413 39.000 -0.187 0.000 1.040 201 F HN 0.159 nan 8.300 nan 0.000 0.505 202 F N 0.132 120.078 119.950 -0.008 0.000 2.163 202 F HA 0.006 4.532 4.527 -0.001 0.000 0.297 202 F C 2.518 178.135 175.800 -0.305 0.000 1.094 202 F CA 0.360 58.271 58.000 -0.149 0.000 1.290 202 F CB -1.744 37.138 39.000 -0.197 0.000 1.017 202 F HN -0.062 nan 8.300 nan 0.000 0.483 203 A N 0.287 122.991 122.820 -0.194 0.000 1.940 203 A HA -0.086 4.234 4.320 -0.001 0.000 0.219 203 A C 2.483 179.999 177.584 -0.113 0.000 1.176 203 A CA 2.066 53.925 52.037 -0.295 0.000 0.631 203 A CB -1.194 17.711 19.000 -0.157 0.000 0.814 203 A HN 0.297 nan 8.150 nan 0.000 0.446 204 A N -1.044 121.730 122.820 -0.077 0.000 1.872 204 A HA -0.158 4.162 4.320 -0.001 0.000 0.214 204 A C 2.106 179.698 177.584 0.013 0.000 1.187 204 A CA 1.550 53.565 52.037 -0.036 0.000 0.614 204 A CB -0.578 18.386 19.000 -0.061 0.000 0.826 204 A HN 0.609 nan 8.150 nan 0.000 0.442 205 Q N -0.623 119.205 119.800 0.046 0.000 2.112 205 Q HA -0.174 4.166 4.340 -0.001 0.000 0.206 205 Q C 2.169 178.180 176.000 0.017 0.000 0.987 205 Q CA 1.660 57.492 55.803 0.048 0.000 0.858 205 Q CB -0.381 28.403 28.738 0.078 0.000 0.905 205 Q HN 0.680 nan 8.270 nan 0.000 0.420 206 A N -0.528 122.285 122.820 -0.012 0.000 2.209 206 A HA 0.212 4.532 4.320 -0.001 0.000 0.212 206 A C 1.375 179.027 177.584 0.113 0.000 1.158 206 A CA 0.957 53.015 52.037 0.035 0.000 0.742 206 A CB -0.238 18.734 19.000 -0.047 0.000 0.790 206 A HN 0.510 nan 8.150 nan 0.000 0.472 207 G N -2.278 106.567 108.800 0.075 0.000 2.138 207 G HA2 0.184 4.144 3.960 -0.001 0.000 0.193 207 G HA3 0.184 4.144 3.960 -0.001 0.000 0.193 207 G C 0.333 175.283 174.900 0.083 0.000 0.998 207 G CA 0.081 45.230 45.100 0.083 0.000 0.668 207 G HN 1.509 nan 8.290 nan 0.000 0.516 208 A N 0.125 122.995 122.820 0.084 0.000 2.531 208 A HA 0.602 4.922 4.320 -0.001 0.000 0.236 208 A C 1.494 179.090 177.584 0.020 0.000 1.062 208 A CA 1.186 53.271 52.037 0.079 0.000 0.760 208 A CB 0.264 19.318 19.000 0.090 0.000 0.995 208 A HN 0.591 nan 8.150 nan 0.000 0.501 209 R N 0.781 121.287 120.500 0.011 0.000 2.057 209 R HA -0.010 4.330 4.340 -0.001 0.000 0.229 209 R C 0.371 176.633 176.300 -0.064 0.000 1.136 209 R CA 1.780 57.870 56.100 -0.017 0.000 0.952 209 R CB -0.030 30.267 30.300 -0.007 0.000 0.848 209 R HN 0.724 nan 8.270 nan 0.000 0.430 210 K N 0.076 120.420 120.400 -0.094 0.000 2.525 210 K HA 0.349 4.669 4.320 -0.001 0.000 0.254 210 K C -1.771 174.672 176.600 -0.263 0.000 0.934 210 K CA -0.561 55.600 56.287 -0.210 0.000 0.802 210 K CB 1.598 33.946 32.500 -0.253 0.000 1.295 210 K HN 0.010 nan 8.250 nan 0.000 0.433 211 I N 4.117 124.471 120.570 -0.360 0.000 2.447 211 I HA 0.289 4.459 4.170 -0.001 0.000 0.287 211 I C -1.230 174.629 176.117 -0.429 0.000 1.023 211 I CA -0.740 60.382 61.300 -0.297 0.000 1.083 211 I CB 1.307 39.178 38.000 -0.216 0.000 1.245 211 I HN 0.492 nan 8.210 nan 0.000 0.434 212 Y N 4.947 125.196 120.300 -0.086 0.000 2.383 212 Y HA 0.614 5.164 4.550 -0.000 0.000 0.344 212 Y C 0.564 176.406 175.900 -0.096 0.000 0.986 212 Y CA -0.707 57.333 58.100 -0.099 0.000 1.175 212 Y CB 1.228 39.615 38.460 -0.122 0.000 1.152 212 Y HN 0.581 nan 8.280 nan 0.000 0.511 213 A N 4.046 126.880 122.820 0.024 0.000 2.258 213 A HA 0.658 4.978 4.320 -0.001 0.000 0.316 213 A C -0.953 176.639 177.584 0.013 0.000 1.279 213 A CA -0.651 51.380 52.037 -0.011 0.000 0.876 213 A CB 0.215 19.173 19.000 -0.071 0.000 1.170 213 A HN 0.550 nan 8.150 nan 0.000 0.520 214 V N 4.404 124.328 119.914 0.016 0.000 2.370 214 V HA 0.524 4.644 4.120 -0.001 0.000 0.279 214 V C -0.147 175.956 176.094 0.015 0.000 1.029 214 V CA -0.158 62.149 62.300 0.012 0.000 0.870 214 V CB 0.826 32.652 31.823 0.006 0.000 0.984 214 V HN 1.028 nan 8.190 nan 0.000 0.451 215 E N 3.829 124.036 120.200 0.011 0.000 2.390 215 E HA 0.691 5.041 4.350 -0.001 0.000 0.280 215 E C -0.789 175.814 176.600 0.005 0.000 0.992 215 E CA -1.161 55.245 56.400 0.011 0.000 0.790 215 E CB 1.971 31.675 29.700 0.008 0.000 1.248 215 E HN 0.635 nan 8.360 nan 0.000 0.447 216 A N 1.360 124.183 122.820 0.005 0.000 2.587 216 A HA 0.072 4.392 4.320 -0.001 0.000 0.233 216 A C 1.358 178.931 177.584 -0.020 0.000 1.049 216 A CA 0.528 52.563 52.037 -0.003 0.000 0.754 216 A CB -0.084 18.916 19.000 -0.001 0.000 0.977 216 A HN 0.776 nan 8.150 nan 0.000 0.509 217 S N 2.102 117.790 115.700 -0.020 0.000 2.402 217 S HA -0.201 4.268 4.470 -0.001 0.000 0.233 217 S C 1.614 176.178 174.600 -0.059 0.000 1.030 217 S CA 2.067 60.250 58.200 -0.028 0.000 1.003 217 S CB -0.896 62.294 63.200 -0.017 0.000 0.813 217 S HN 0.821 nan 8.310 nan 0.000 0.477 218 T N 2.514 117.018 114.554 -0.082 0.000 2.668 218 T HA 0.057 4.407 4.350 -0.001 0.000 0.262 218 T C 1.727 176.257 174.700 -0.284 0.000 1.045 218 T CA 1.608 63.613 62.100 -0.159 0.000 1.152 218 T CB -0.434 68.351 68.868 -0.138 0.000 0.864 218 T HN 0.273 nan 8.240 nan 0.000 0.419 219 M N 1.517 120.998 119.600 -0.198 0.000 2.358 219 M HA 0.161 4.640 4.480 -0.001 0.000 0.264 219 M C 2.458 178.708 176.300 -0.083 0.000 1.064 219 M CA 0.586 55.787 55.300 -0.165 0.000 1.093 219 M CB -1.070 31.499 32.600 -0.052 0.000 1.401 219 M HN 0.309 nan 8.290 nan 0.000 0.440 220 A N -0.867 121.917 122.820 -0.061 0.000 1.969 220 A HA -0.161 4.158 4.320 -0.001 0.000 0.218 220 A C 2.173 179.766 177.584 0.015 0.000 1.169 220 A CA 1.316 53.346 52.037 -0.011 0.000 0.635 220 A CB -0.502 18.493 19.000 -0.009 0.000 0.810 220 A HN 0.562 nan 8.150 nan 0.000 0.445 221 Q N -1.273 118.523 119.800 -0.006 0.000 2.137 221 Q HA -0.106 4.233 4.340 -0.001 0.000 0.198 221 Q C 1.810 177.916 176.000 0.177 0.000 0.960 221 Q CA 1.240 57.080 55.803 0.062 0.000 0.847 221 Q CB -0.198 28.570 28.738 0.051 0.000 0.915 221 Q HN 0.883 nan 8.270 nan 0.000 0.448 222 H N -0.487 118.597 119.070 0.024 0.000 2.353 222 H HA -0.085 4.470 4.556 -0.000 0.000 0.300 222 H C 2.086 177.440 175.328 0.043 0.000 1.090 222 H CA 0.552 56.615 56.048 0.025 0.000 1.327 222 H CB 0.130 29.904 29.762 0.020 0.000 1.383 222 H HN 0.296 nan 8.280 nan 0.000 0.508 223 A N 1.162 124.093 122.820 0.185 0.000 1.902 223 A HA -0.226 4.094 4.320 -0.001 0.000 0.217 223 A C 2.183 179.854 177.584 0.144 0.000 1.181 223 A CA 1.843 53.978 52.037 0.163 0.000 0.623 223 A CB -0.332 18.735 19.000 0.112 0.000 0.818 223 A HN 0.348 nan 8.150 nan 0.000 0.443 224 E N -0.206 120.055 120.200 0.101 0.000 2.110 224 E HA -0.107 4.243 4.350 -0.001 0.000 0.193 224 E C 1.790 178.438 176.600 0.081 0.000 0.988 224 E CA 1.340 57.784 56.400 0.073 0.000 0.804 224 E CB -0.319 29.412 29.700 0.053 0.000 0.745 224 E HN 0.259 nan 8.360 nan 0.000 0.458 225 V N 0.469 120.436 119.914 0.089 0.000 2.295 225 V HA -0.241 3.879 4.120 -0.001 0.000 0.246 225 V C 2.372 178.507 176.094 0.069 0.000 1.049 225 V CA 1.647 63.985 62.300 0.063 0.000 1.024 225 V CB -0.423 31.424 31.823 0.040 0.000 0.648 225 V HN 0.329 nan 8.190 nan 0.000 0.447 226 L N -0.675 120.610 121.223 0.102 0.000 2.056 226 L HA -0.130 4.210 4.340 -0.001 0.000 0.207 226 L C 2.490 179.515 176.870 0.257 0.000 1.078 226 L CA 0.993 55.897 54.840 0.106 0.000 0.749 226 L CB -0.618 41.475 42.059 0.057 0.000 0.901 226 L HN 0.198 nan 8.230 nan 0.000 0.433 227 V N 0.201 120.307 119.914 0.319 0.000 2.282 227 V HA -0.342 3.777 4.120 -0.001 0.000 0.249 227 V C 2.523 178.697 176.094 0.134 0.000 1.057 227 V CA 1.909 64.345 62.300 0.226 0.000 1.032 227 V CB -0.546 31.311 31.823 0.058 0.000 0.645 227 V HN 0.437 nan 8.190 nan 0.000 0.447 228 K N 0.638 121.090 120.400 0.087 0.000 2.026 228 K HA -0.146 4.174 4.320 -0.001 0.000 0.208 228 K C 2.241 178.871 176.600 0.050 0.000 1.048 228 K CA 1.833 58.152 56.287 0.053 0.000 0.929 228 K CB -0.375 32.148 32.500 0.037 0.000 0.713 228 K HN 0.624 nan 8.250 nan 0.000 0.439 229 S N 0.370 116.099 115.700 0.049 0.000 2.603 229 S HA 0.049 4.519 4.470 -0.001 0.000 0.220 229 S C 1.117 175.734 174.600 0.028 0.000 0.967 229 S CA 0.289 58.504 58.200 0.025 0.000 0.920 229 S CB -0.003 63.199 63.200 0.003 0.000 0.773 229 S HN 0.188 nan 8.310 nan 0.000 0.529 230 N N 2.194 120.934 118.700 0.068 0.000 2.203 230 N HA 0.137 4.876 4.740 -0.001 0.000 0.207 230 N C -0.709 174.855 175.510 0.091 0.000 1.130 230 N CA 0.010 53.111 53.050 0.086 0.000 0.861 230 N CB 0.032 38.615 38.487 0.159 0.000 1.005 230 N HN 0.407 nan 8.380 nan 0.000 0.507 231 N N 0.944 119.684 118.700 0.067 0.000 2.725 231 N HA -0.187 4.552 4.740 -0.001 0.000 0.251 231 N C -0.106 175.428 175.510 0.040 0.000 1.031 231 N CA 0.447 53.523 53.050 0.044 0.000 0.720 231 N CB -1.353 37.152 38.487 0.030 0.000 0.930 231 N HN 0.379 nan 8.380 nan 0.000 0.543 232 L N -0.408 120.842 121.223 0.045 0.000 3.066 232 L HA 0.123 4.463 4.340 -0.001 0.000 0.265 232 L C 1.698 178.543 176.870 -0.041 0.000 1.232 232 L CA -0.071 54.768 54.840 -0.000 0.000 1.031 232 L CB 0.487 42.541 42.059 -0.008 0.000 1.379 232 L HN 0.038 nan 8.230 nan 0.000 0.563 233 T N 0.097 114.639 114.554 -0.020 0.000 2.849 233 T HA -0.173 4.177 4.350 -0.001 0.000 0.270 233 T C 1.527 176.199 174.700 -0.047 0.000 1.066 233 T CA 1.916 63.998 62.100 -0.030 0.000 1.130 233 T CB -0.143 68.719 68.868 -0.009 0.000 0.864 233 T HN 0.547 nan 8.240 nan 0.000 0.481 234 D N 0.330 120.704 120.400 -0.043 0.000 2.347 234 D HA -0.038 4.602 4.640 -0.001 0.000 0.213 234 D C 1.898 178.149 176.300 -0.082 0.000 0.985 234 D CA 0.594 54.564 54.000 -0.051 0.000 0.879 234 D CB -0.113 40.668 40.800 -0.032 0.000 0.919 234 D HN 0.283 nan 8.370 nan 0.000 0.526 235 R N -0.584 119.855 120.500 -0.102 0.000 2.342 235 R HA 0.373 4.712 4.340 -0.001 0.000 0.204 235 R C 0.267 176.442 176.300 -0.208 0.000 0.882 235 R CA -0.027 55.990 56.100 -0.138 0.000 1.041 235 R CB 1.203 31.440 30.300 -0.104 0.000 1.188 235 R HN 0.148 nan 8.270 nan 0.000 0.598 236 I N 1.852 122.294 120.570 -0.215 0.000 2.389 236 I HA 0.245 4.415 4.170 -0.001 0.000 0.288 236 I C -0.619 175.377 176.117 -0.202 0.000 0.999 236 I CA -0.808 60.334 61.300 -0.264 0.000 1.129 236 I CB 2.333 40.119 38.000 -0.356 0.000 1.288 236 I HN -0.301 nan 8.210 nan 0.000 0.444 237 V N 7.300 127.085 119.914 -0.216 0.000 2.328 237 V HA 0.269 4.388 4.120 -0.001 0.000 0.278 237 V C 0.153 176.230 176.094 -0.028 0.000 1.021 237 V CA -0.719 61.521 62.300 -0.100 0.000 0.838 237 V CB 1.594 33.380 31.823 -0.062 0.000 0.999 237 V HN 0.388 nan 8.190 nan 0.000 0.447 238 V N 6.941 126.843 119.914 -0.019 0.000 2.432 238 V HA 0.383 4.503 4.120 -0.001 0.000 0.271 238 V C -0.018 176.088 176.094 0.020 0.000 1.046 238 V CA -0.151 62.147 62.300 -0.003 0.000 0.945 238 V CB 1.324 33.145 31.823 -0.003 0.000 0.992 238 V HN 0.786 nan 8.190 nan 0.000 0.471 239 I N 7.742 128.327 120.570 0.026 0.000 2.382 239 I HA 0.590 4.760 4.170 -0.001 0.000 0.286 239 I C -2.562 173.558 176.117 0.005 0.000 1.002 239 I CA -2.390 58.919 61.300 0.016 0.000 1.135 239 I CB 2.231 40.237 38.000 0.011 0.000 1.288 239 I HN 0.407 nan 8.210 nan 0.000 0.448 240 P HA 0.523 nan 4.420 nan 0.000 0.276 240 P C 0.004 177.305 177.300 0.002 0.000 1.235 240 P CA 0.220 63.321 63.100 0.002 0.000 0.772 240 P CB 1.065 32.766 31.700 0.001 0.000 0.871 241 G N 2.124 110.927 108.800 0.006 0.000 2.278 241 G HA2 0.019 3.979 3.960 -0.001 0.000 0.265 241 G HA3 0.019 3.979 3.960 -0.001 0.000 0.265 241 G C -1.596 173.317 174.900 0.022 0.000 1.329 241 G CA -0.819 44.288 45.100 0.011 0.000 1.017 241 G HN 0.414 nan 8.290 nan 0.000 0.472 242 K N -0.050 120.368 120.400 0.030 0.000 2.118 242 K HA 0.539 4.858 4.320 -0.001 0.000 0.254 242 K C 1.568 178.206 176.600 0.063 0.000 0.961 242 K CA -0.321 55.995 56.287 0.049 0.000 0.876 242 K CB 2.370 34.901 32.500 0.051 0.000 1.077 242 K HN 0.375 nan 8.250 nan 0.000 0.440 243 V N 0.808 120.777 119.914 0.092 0.000 2.490 243 V HA -0.241 3.878 4.120 -0.001 0.000 0.250 243 V C 2.075 178.262 176.094 0.155 0.000 1.061 243 V CA 1.517 63.895 62.300 0.131 0.000 1.064 243 V CB -0.834 31.095 31.823 0.176 0.000 0.670 243 V HN 0.799 nan 8.190 nan 0.000 0.461 244 E N 2.789 123.050 120.200 0.103 0.000 2.072 244 E HA -0.254 4.096 4.350 -0.001 0.000 0.191 244 E C 1.859 178.473 176.600 0.023 0.000 0.985 244 E CA 1.735 58.152 56.400 0.028 0.000 0.801 244 E CB -0.549 29.125 29.700 -0.042 0.000 0.750 244 E HN 0.910 nan 8.360 nan 0.000 0.452 245 E N 1.078 121.298 120.200 0.032 0.000 2.474 245 E HA 0.199 4.549 4.350 -0.001 0.000 0.195 245 E C 0.800 177.419 176.600 0.031 0.000 1.039 245 E CA -0.150 56.263 56.400 0.022 0.000 0.881 245 E CB 0.409 30.116 29.700 0.012 0.000 0.970 245 E HN -0.048 nan 8.360 nan 0.000 0.486 246 V N 1.697 121.639 119.914 0.047 0.000 3.295 246 V HA 0.243 4.363 4.120 -0.001 0.000 0.308 246 V C 0.084 176.198 176.094 0.034 0.000 1.068 246 V CA -0.103 62.209 62.300 0.021 0.000 1.062 246 V CB 1.743 33.563 31.823 -0.005 0.000 1.162 246 V HN 0.420 nan 8.190 nan 0.000 0.456 247 S N 2.735 118.415 115.700 -0.032 0.000 2.614 247 S HA 0.687 5.156 4.470 -0.001 0.000 0.288 247 S C -1.293 173.184 174.600 -0.205 0.000 1.137 247 S CA -0.735 57.440 58.200 -0.042 0.000 0.992 247 S CB 1.041 64.236 63.200 -0.008 0.000 1.026 247 S HN 0.477 nan 8.310 nan 0.000 0.486 248 L N 3.958 124.970 121.223 -0.351 0.000 2.325 248 L HA 0.551 4.890 4.340 -0.001 0.000 0.278 248 L C -1.419 175.252 176.870 -0.332 0.000 1.023 248 L CA -2.184 52.306 54.840 -0.583 0.000 0.811 248 L CB 1.843 43.294 42.059 -1.014 0.000 1.249 248 L HN 0.581 nan 8.230 nan 0.000 0.431 249 P HA 0.010 nan 4.420 nan 0.000 0.253 249 P C -0.571 176.690 177.300 -0.064 0.000 1.281 249 P CA 0.477 63.507 63.100 -0.116 0.000 0.792 249 P CB 0.172 31.850 31.700 -0.038 0.000 1.193 250 E N -2.335 117.801 120.200 -0.107 0.000 2.403 250 E HA 0.246 4.596 4.350 -0.001 0.000 0.280 250 E C -1.218 175.387 176.600 0.008 0.000 1.101 250 E CA -1.032 55.363 56.400 -0.009 0.000 0.856 250 E CB 0.203 29.934 29.700 0.053 0.000 1.303 250 E HN -0.274 nan 8.360 nan 0.000 0.441 251 Q N 0.552 120.388 119.800 0.061 0.000 2.368 251 Q HA 0.447 4.787 4.340 -0.001 0.000 0.237 251 Q C 0.221 176.273 176.000 0.086 0.000 0.987 251 Q CA -0.410 55.448 55.803 0.091 0.000 0.896 251 Q CB 1.692 30.474 28.738 0.073 0.000 1.241 251 Q HN 0.527 nan 8.270 nan 0.000 0.485 252 V N -2.063 117.908 119.914 0.096 0.000 2.919 252 V HA 0.411 4.530 4.120 -0.001 0.000 0.316 252 V C 0.203 176.334 176.094 0.060 0.000 1.077 252 V CA -0.697 61.657 62.300 0.090 0.000 0.977 252 V CB 1.933 33.820 31.823 0.107 0.000 1.039 252 V HN 0.631 nan 8.190 nan 0.000 0.441 253 D N 1.136 121.560 120.400 0.041 0.000 2.240 253 D HA 0.242 4.882 4.640 -0.001 0.000 0.206 253 D C 0.260 176.558 176.300 -0.004 0.000 0.963 253 D CA 1.593 55.598 54.000 0.009 0.000 0.863 253 D CB 1.178 41.970 40.800 -0.013 0.000 0.973 253 D HN 0.609 nan 8.370 nan 0.000 0.501 254 I N 0.424 120.995 120.570 0.003 0.000 2.692 254 I HA 0.272 4.442 4.170 -0.001 0.000 0.293 254 I C -1.676 174.481 176.117 0.065 0.000 1.200 254 I CA -0.682 60.620 61.300 0.004 0.000 1.036 254 I CB 2.327 40.242 38.000 -0.141 0.000 1.258 254 I HN -0.316 nan 8.210 nan 0.000 0.421 255 I N 8.146 128.776 120.570 0.100 0.000 2.354 255 I HA 0.449 4.619 4.170 -0.001 0.000 0.292 255 I C -0.263 175.996 176.117 0.237 0.000 0.989 255 I CA -0.607 60.777 61.300 0.139 0.000 1.188 255 I CB 1.447 39.496 38.000 0.081 0.000 1.342 255 I HN 0.425 nan 8.210 nan 0.000 0.457 256 I N 2.447 123.148 120.570 0.218 0.000 2.603 256 I HA 0.799 4.969 4.170 -0.001 0.000 0.300 256 I C -0.518 175.706 176.117 0.178 0.000 1.017 256 I CA -0.345 61.089 61.300 0.224 0.000 1.098 256 I CB 2.157 40.186 38.000 0.048 0.000 1.279 256 I HN 0.480 nan 8.210 nan 0.000 0.437 257 S N 2.950 118.708 115.700 0.097 0.000 2.543 257 S HA 0.227 4.696 4.470 -0.001 0.000 0.271 257 S C -1.086 173.415 174.600 -0.165 0.000 1.148 257 S CA -0.628 57.501 58.200 -0.118 0.000 0.914 257 S CB 1.620 64.541 63.200 -0.464 0.000 1.096 257 S HN 0.854 nan 8.310 nan 0.000 0.471 258 E N 4.770 124.879 120.200 -0.152 0.000 2.166 258 E HA 0.251 4.601 4.350 -0.001 0.000 0.279 258 E C -1.978 174.512 176.600 -0.182 0.000 1.095 258 E CA -1.912 54.385 56.400 -0.172 0.000 0.888 258 E CB 0.583 30.260 29.700 -0.038 0.000 1.041 258 E HN 0.281 nan 8.360 nan 0.000 0.414 259 P HA 0.041 nan 4.420 nan 0.000 0.218 259 P C -0.562 176.854 177.300 0.194 0.000 1.793 259 P CA 0.052 63.115 63.100 -0.062 0.000 0.941 259 P CB -0.233 31.448 31.700 -0.031 0.000 1.919 260 M N -0.443 119.223 119.600 0.109 0.000 2.207 260 M HA 0.211 4.691 4.480 -0.001 0.000 0.311 260 M C 2.162 178.504 176.300 0.068 0.000 1.127 260 M CA 0.156 55.547 55.300 0.153 0.000 1.181 260 M CB -0.133 32.361 32.600 -0.177 0.000 1.409 260 M HN 0.014 nan 8.290 nan 0.000 0.461 261 G N 0.895 109.817 108.800 0.203 0.000 2.556 261 G HA2 -0.263 3.696 3.960 -0.001 0.000 0.220 261 G HA3 -0.263 3.696 3.960 -0.001 0.000 0.220 261 G C 0.866 175.967 174.900 0.336 0.000 1.156 261 G CA 1.347 46.578 45.100 0.219 0.000 0.766 261 G HN 0.887 nan 8.290 nan 0.000 0.583 262 Y N -1.022 119.382 120.300 0.173 0.000 2.547 262 Y HA 0.610 5.159 4.550 -0.001 0.000 0.325 262 Y C 1.824 177.759 175.900 0.059 0.000 1.165 262 Y CA -0.312 57.852 58.100 0.106 0.000 1.300 262 Y CB -0.233 38.244 38.460 0.028 0.000 1.126 262 Y HN 0.173 nan 8.280 nan 0.000 0.513 263 M N -0.604 118.977 119.600 -0.031 0.000 2.800 263 M HA 0.117 4.597 4.480 -0.001 0.000 0.257 263 M C 0.740 176.991 176.300 -0.082 0.000 1.309 263 M CA 0.953 56.202 55.300 -0.085 0.000 1.202 263 M CB 0.146 32.626 32.600 -0.200 0.000 1.273 263 M HN 0.533 nan 8.290 nan 0.000 0.528 264 L N 0.191 121.344 121.223 -0.116 0.000 2.217 264 L HA -0.020 4.320 4.340 -0.001 0.000 0.211 264 L C 1.002 177.503 176.870 -0.615 0.000 1.107 264 L CA 1.529 56.142 54.840 -0.378 0.000 0.783 264 L CB -0.242 41.481 42.059 -0.559 0.000 0.919 264 L HN 0.244 nan 8.230 nan 0.000 0.442 265 F N -1.904 118.012 119.950 -0.058 0.000 2.639 265 F HA 0.290 4.816 4.527 -0.001 0.000 0.302 265 F C 0.656 176.600 175.800 0.240 0.000 1.097 265 F CA -0.523 57.494 58.000 0.028 0.000 1.294 265 F CB -0.073 38.916 39.000 -0.017 0.000 1.027 265 F HN -0.044 nan 8.300 nan 0.000 0.550 266 N N 1.095 119.968 118.700 0.288 0.000 2.491 266 N HA 0.060 4.799 4.740 -0.001 0.000 0.274 266 N C 0.817 176.439 175.510 0.187 0.000 1.023 266 N CA -0.159 53.023 53.050 0.220 0.000 0.902 266 N CB 1.173 39.758 38.487 0.163 0.000 1.267 266 N HN 0.431 nan 8.380 nan 0.000 0.503 267 E N 3.284 123.584 120.200 0.166 0.000 2.204 267 E HA -0.122 4.228 4.350 -0.001 0.000 0.194 267 E C 0.926 177.576 176.600 0.084 0.000 0.989 267 E CA 0.733 57.222 56.400 0.147 0.000 0.824 267 E CB 0.121 29.876 29.700 0.091 0.000 0.756 267 E HN 0.486 nan 8.360 nan 0.000 0.477 268 R N -0.061 120.477 120.500 0.063 0.000 2.096 268 R HA -0.120 4.220 4.340 -0.001 0.000 0.240 268 R C 2.401 178.729 176.300 0.047 0.000 1.139 268 R CA 2.172 58.303 56.100 0.052 0.000 0.952 268 R CB -0.268 30.063 30.300 0.051 0.000 0.854 268 R HN 0.318 nan 8.270 nan 0.000 0.436 269 M N 0.380 120.010 119.600 0.051 0.000 2.175 269 M HA -0.105 4.375 4.480 -0.001 0.000 0.264 269 M C 2.305 178.613 176.300 0.012 0.000 1.063 269 M CA 1.523 56.839 55.300 0.027 0.000 1.119 269 M CB -0.832 31.773 32.600 0.008 0.000 1.377 269 M HN 0.161 nan 8.290 nan 0.000 0.415 270 L N -0.291 120.945 121.223 0.022 0.000 2.027 270 L HA -0.185 4.155 4.340 -0.001 0.000 0.206 270 L C 2.390 179.270 176.870 0.017 0.000 1.074 270 L CA 1.144 56.000 54.840 0.028 0.000 0.745 270 L CB -0.719 41.387 42.059 0.078 0.000 0.898 270 L HN 0.328 nan 8.230 nan 0.000 0.433 271 E N 0.099 120.278 120.200 -0.037 0.000 2.070 271 E HA -0.227 4.122 4.350 -0.001 0.000 0.197 271 E C 2.292 178.692 176.600 -0.334 0.000 1.004 271 E CA 1.835 58.093 56.400 -0.238 0.000 0.805 271 E CB -0.129 29.441 29.700 -0.217 0.000 0.744 271 E HN 0.392 nan 8.360 nan 0.000 0.451 272 S N 0.246 115.899 115.700 -0.077 0.000 2.356 272 S HA -0.199 4.270 4.470 -0.001 0.000 0.223 272 S C 1.768 176.429 174.600 0.101 0.000 1.032 272 S CA 1.137 59.374 58.200 0.062 0.000 1.005 272 S CB -0.476 62.788 63.200 0.107 0.000 0.867 272 S HN 0.321 nan 8.310 nan 0.000 0.449 273 Y N 2.598 122.857 120.300 -0.069 0.000 2.114 273 Y HA -0.137 4.413 4.550 -0.001 0.000 0.282 273 Y C 1.918 177.791 175.900 -0.044 0.000 1.165 273 Y CA 1.110 59.163 58.100 -0.078 0.000 1.148 273 Y CB -0.681 37.666 38.460 -0.189 0.000 0.972 273 Y HN 0.161 nan 8.280 nan 0.000 0.504 274 L N -1.334 119.828 121.223 -0.102 0.000 2.093 274 L HA -0.252 4.088 4.340 -0.001 0.000 0.208 274 L C 2.333 179.179 176.870 -0.041 0.000 1.085 274 L CA 1.666 56.430 54.840 -0.127 0.000 0.755 274 L CB -0.857 41.158 42.059 -0.073 0.000 0.904 274 L HN 0.329 nan 8.230 nan 0.000 0.435 275 H N -0.291 118.774 119.070 -0.008 0.000 2.421 275 H HA -0.105 4.450 4.556 -0.001 0.000 0.298 275 H C 2.318 177.633 175.328 -0.021 0.000 1.087 275 H CA 0.706 56.747 56.048 -0.012 0.000 1.330 275 H CB 0.126 29.897 29.762 0.014 0.000 1.388 275 H HN 0.385 nan 8.280 nan 0.000 0.526 276 A N 1.147 124.045 122.820 0.130 0.000 2.125 276 A HA -0.177 4.143 4.320 -0.001 0.000 0.219 276 A C 1.993 179.627 177.584 0.083 0.000 1.156 276 A CA 1.228 53.354 52.037 0.149 0.000 0.671 276 A CB -0.262 18.820 19.000 0.136 0.000 0.794 276 A HN 0.327 nan 8.150 nan 0.000 0.459 277 K N 0.325 120.715 120.400 -0.015 0.000 2.360 277 K HA -0.163 4.156 4.320 -0.001 0.000 0.201 277 K C 1.919 178.487 176.600 -0.053 0.000 1.046 277 K CA 1.377 57.644 56.287 -0.034 0.000 0.945 277 K CB -0.089 32.378 32.500 -0.054 0.000 0.750 277 K HN 0.753 nan 8.250 nan 0.000 0.464 278 K N -0.025 120.302 120.400 -0.122 0.000 2.281 278 K HA -0.188 4.132 4.320 -0.001 0.000 0.203 278 K C 0.697 177.094 176.600 -0.337 0.000 1.046 278 K CA 1.447 57.577 56.287 -0.263 0.000 0.938 278 K CB -0.083 32.184 32.500 -0.388 0.000 0.737 278 K HN 0.180 nan 8.250 nan 0.000 0.458 279 Y N 0.646 120.931 120.300 -0.025 0.000 2.457 279 Y HA 0.239 4.789 4.550 -0.000 0.000 0.263 279 Y C 0.386 176.274 175.900 -0.020 0.000 1.164 279 Y CA -0.758 57.323 58.100 -0.031 0.000 1.274 279 Y CB 0.379 38.814 38.460 -0.041 0.000 1.097 279 Y HN 0.010 nan 8.280 nan 0.000 0.523 280 L N 1.345 122.620 121.223 0.088 0.000 2.292 280 L HA 0.320 4.660 4.340 -0.001 0.000 0.284 280 L C -0.005 176.884 176.870 0.032 0.000 1.065 280 L CA -0.755 54.120 54.840 0.058 0.000 0.806 280 L CB 0.630 42.706 42.059 0.029 0.000 1.175 280 L HN -0.075 nan 8.230 nan 0.000 0.431 281 K N 5.611 126.031 120.400 0.033 0.000 2.380 281 K HA 0.108 4.428 4.320 -0.001 0.000 0.267 281 K C -1.653 174.952 176.600 0.008 0.000 0.990 281 K CA -1.043 55.255 56.287 0.019 0.000 0.946 281 K CB 0.140 32.652 32.500 0.019 0.000 0.937 281 K HN 0.466 nan 8.250 nan 0.000 0.491 282 P HA -0.174 nan 4.420 nan 0.000 0.218 282 P C 0.825 178.123 177.300 -0.004 0.000 1.148 282 P CA 1.233 64.331 63.100 -0.004 0.000 0.822 282 P CB 0.142 31.838 31.700 -0.005 0.000 0.784 283 S N -1.643 114.055 115.700 -0.003 0.000 2.607 283 S HA 0.139 4.609 4.470 -0.001 0.000 0.224 283 S C 1.276 175.873 174.600 -0.005 0.000 0.969 283 S CA 0.028 58.224 58.200 -0.006 0.000 0.927 283 S CB -1.210 61.986 63.200 -0.006 0.000 0.772 283 S HN 0.151 nan 8.310 nan 0.000 0.533 284 G N 1.222 110.024 108.800 0.002 0.000 2.651 284 G HA2 0.443 4.402 3.960 -0.001 0.000 0.260 284 G HA3 0.443 4.402 3.960 -0.001 0.000 0.260 284 G C -0.356 174.555 174.900 0.018 0.000 1.216 284 G CA -0.474 44.632 45.100 0.009 0.000 0.913 284 G HN 0.347 nan 8.290 nan 0.000 0.535 285 N N -1.390 117.334 118.700 0.040 0.000 2.509 285 N HA 0.638 5.378 4.740 -0.001 0.000 0.280 285 N C -0.970 174.634 175.510 0.156 0.000 1.306 285 N CA -0.639 52.467 53.050 0.094 0.000 0.782 285 N CB 1.907 40.464 38.487 0.116 0.000 1.493 285 N HN 0.359 nan 8.380 nan 0.000 0.498 286 M N 1.188 120.944 119.600 0.261 0.000 2.446 286 M HA 0.418 4.898 4.480 -0.001 0.000 0.294 286 M C -1.600 175.009 176.300 0.516 0.000 1.158 286 M CA -0.771 54.717 55.300 0.314 0.000 0.899 286 M CB 2.657 35.379 32.600 0.204 0.000 1.687 286 M HN 0.472 nan 8.290 nan 0.000 0.455 287 F N 5.613 125.721 119.950 0.263 0.000 2.500 287 F HA 0.595 5.122 4.527 -0.001 0.000 0.349 287 F C -2.528 173.332 175.800 0.101 0.000 1.127 287 F CA -1.877 56.185 58.000 0.104 0.000 0.998 287 F CB 1.278 40.113 39.000 -0.275 0.000 1.237 287 F HN 0.210 nan 8.300 nan 0.000 0.439 288 P HA 0.259 nan 4.420 nan 0.000 0.276 288 P C -0.234 177.270 177.300 0.339 0.000 1.252 288 P CA -0.195 62.882 63.100 -0.039 0.000 0.802 288 P CB 1.641 33.309 31.700 -0.053 0.000 1.035 289 T N -0.304 114.414 114.554 0.273 0.000 3.033 289 T HA 0.234 4.583 4.350 -0.001 0.000 0.248 289 T C 1.011 175.820 174.700 0.182 0.000 1.040 289 T CA 0.592 62.844 62.100 0.253 0.000 1.133 289 T CB -0.295 68.620 68.868 0.078 0.000 0.895 289 T HN 0.541 nan 8.240 nan 0.000 0.465 290 I N -1.978 118.625 120.570 0.054 0.000 3.095 290 I HA 0.846 5.016 4.170 -0.001 0.000 0.310 290 I C -0.990 175.072 176.117 -0.090 0.000 1.196 290 I CA -1.600 59.593 61.300 -0.177 0.000 0.985 290 I CB 2.250 40.146 38.000 -0.174 0.000 1.250 290 I HN 0.021 nan 8.210 nan 0.000 0.446 291 G N 1.507 110.171 108.800 -0.227 0.000 2.590 291 G HA2 0.593 4.553 3.960 -0.001 0.000 0.310 291 G HA3 0.593 4.553 3.960 -0.001 0.000 0.310 291 G C -1.888 173.063 174.900 0.086 0.000 1.347 291 G CA -0.281 44.843 45.100 0.041 0.000 0.963 291 G HN 0.604 nan 8.290 nan 0.000 0.494 292 D N 0.386 120.938 120.400 0.254 0.000 2.185 292 D HA 0.543 5.183 4.640 -0.001 0.000 0.247 292 D C -0.238 176.139 176.300 0.128 0.000 1.027 292 D CA -0.131 53.967 54.000 0.164 0.000 0.861 292 D CB 2.318 43.266 40.800 0.246 0.000 1.202 292 D HN 0.176 nan 8.370 nan 0.000 0.453 293 V N 3.135 123.036 119.914 -0.021 0.000 2.448 293 V HA 0.325 4.445 4.120 -0.001 0.000 0.295 293 V C -0.160 175.675 176.094 -0.431 0.000 1.025 293 V CA -0.761 61.428 62.300 -0.184 0.000 0.859 293 V CB 1.569 33.373 31.823 -0.032 0.000 0.988 293 V HN 0.499 nan 8.190 nan 0.000 0.431 294 H N 5.302 123.966 119.070 -0.676 0.000 2.492 294 H HA 0.719 5.274 4.556 -0.000 0.000 0.345 294 H C -1.134 173.557 175.328 -1.061 0.000 1.136 294 H CA -0.626 54.845 56.048 -0.961 0.000 1.202 294 H CB 2.440 31.165 29.762 -1.729 0.000 1.524 294 H HN 0.432 nan 8.280 nan 0.000 0.506 295 L N 0.291 121.136 121.223 -0.631 0.000 2.393 295 L HA 0.896 5.236 4.340 -0.001 0.000 0.260 295 L C -0.589 176.083 176.870 -0.330 0.000 1.002 295 L CA -1.422 53.049 54.840 -0.616 0.000 0.818 295 L CB 0.562 42.263 42.059 -0.597 0.000 1.369 295 L HN 0.710 nan 8.230 nan 0.000 0.412 296 A N 1.776 124.344 122.820 -0.419 0.000 2.547 296 A HA 0.922 5.242 4.320 -0.001 0.000 0.297 296 A C -3.016 174.226 177.584 -0.569 0.000 1.056 296 A CA -1.035 50.691 52.037 -0.519 0.000 0.688 296 A CB 2.065 21.026 19.000 -0.065 0.000 1.282 296 A HN 0.631 nan 8.150 nan 0.000 0.400 297 P HA 0.558 nan 4.420 nan 0.000 0.274 297 P C -0.995 176.184 177.300 -0.202 0.000 1.231 297 P CA 0.101 62.899 63.100 -0.503 0.000 0.790 297 P CB 0.488 31.871 31.700 -0.528 0.000 0.951 298 F N -1.750 118.064 119.950 -0.226 0.000 2.603 298 F HA 0.707 5.234 4.527 -0.000 0.000 0.317 298 F C -0.551 175.205 175.800 -0.074 0.000 1.066 298 F CA -1.191 56.710 58.000 -0.165 0.000 0.941 298 F CB 1.339 40.187 39.000 -0.255 0.000 1.291 298 F HN 0.169 nan 8.300 nan 0.000 0.472 299 T N 1.425 116.073 114.554 0.156 0.000 2.795 299 T HA 0.423 4.773 4.350 -0.001 0.000 0.282 299 T C -1.552 173.399 174.700 0.419 0.000 0.980 299 T CA -0.163 62.074 62.100 0.229 0.000 1.012 299 T CB 0.419 69.345 68.868 0.096 0.000 0.936 299 T HN 0.800 nan 8.240 nan 0.000 0.457 300 D N 3.397 124.129 120.400 0.553 0.000 2.634 300 D HA 0.101 4.741 4.640 -0.001 0.000 0.236 300 D C 0.777 176.998 176.300 -0.132 0.000 1.323 300 D CA -0.344 53.780 54.000 0.206 0.000 0.884 300 D CB 1.082 42.017 40.800 0.226 0.000 1.496 300 D HN 0.704 nan 8.370 nan 0.000 0.525 301 E N 1.809 121.925 120.200 -0.139 0.000 2.086 301 E HA -0.273 4.077 4.350 -0.001 0.000 0.200 301 E C 1.497 178.081 176.600 -0.026 0.000 1.012 301 E CA 1.916 58.216 56.400 -0.166 0.000 0.812 301 E CB 0.099 29.833 29.700 0.057 0.000 0.743 301 E HN 0.539 nan 8.360 nan 0.000 0.453 302 Q N -0.199 119.610 119.800 0.015 0.000 2.061 302 Q HA -0.172 4.168 4.340 -0.001 0.000 0.204 302 Q C 2.351 178.389 176.000 0.064 0.000 0.984 302 Q CA 1.645 57.471 55.803 0.038 0.000 0.846 302 Q CB -0.256 28.495 28.738 0.021 0.000 0.902 302 Q HN 0.499 nan 8.270 nan 0.000 0.421 303 L N -0.134 121.130 121.223 0.068 0.000 2.046 303 L HA -0.220 4.120 4.340 -0.001 0.000 0.208 303 L C 2.279 179.264 176.870 0.193 0.000 1.077 303 L CA 1.732 56.647 54.840 0.125 0.000 0.747 303 L CB -0.412 41.727 42.059 0.134 0.000 0.896 303 L HN 0.407 nan 8.230 nan 0.000 0.432 304 Y N -0.430 119.894 120.300 0.039 0.000 2.220 304 Y HA -0.260 4.290 4.550 -0.001 0.000 0.291 304 Y C 2.483 178.567 175.900 0.306 0.000 1.129 304 Y CA 1.607 59.807 58.100 0.167 0.000 1.161 304 Y CB -0.022 38.420 38.460 -0.031 0.000 0.997 304 Y HN 0.130 nan 8.280 nan 0.000 0.522 305 M N 0.747 120.497 119.600 0.251 0.000 2.319 305 M HA -0.115 4.364 4.480 -0.001 0.000 0.265 305 M C 1.766 178.146 176.300 0.134 0.000 1.068 305 M CA 1.385 56.824 55.300 0.231 0.000 1.118 305 M CB -0.430 32.268 32.600 0.162 0.000 1.395 305 M HN 0.293 nan 8.290 nan 0.000 0.435 306 E N -0.625 119.610 120.200 0.057 0.000 2.171 306 E HA -0.255 4.095 4.350 -0.001 0.000 0.197 306 E C 1.894 178.381 176.600 -0.189 0.000 0.997 306 E CA 1.068 57.447 56.400 -0.036 0.000 0.810 306 E CB -0.113 29.592 29.700 0.008 0.000 0.738 306 E HN 0.495 nan 8.360 nan 0.000 0.467 307 Q N -0.232 119.423 119.800 -0.241 0.000 2.124 307 Q HA -0.140 4.200 4.340 -0.001 0.000 0.202 307 Q C 1.954 177.637 176.000 -0.527 0.000 0.977 307 Q CA 1.281 56.762 55.803 -0.537 0.000 0.850 307 Q CB -0.440 27.852 28.738 -0.743 0.000 0.901 307 Q HN 0.354 nan 8.270 nan 0.000 0.429 308 F N 0.608 120.395 119.950 -0.271 0.000 2.206 308 F HA -0.139 4.388 4.527 -0.001 0.000 0.298 308 F C 2.670 178.417 175.800 -0.088 0.000 1.090 308 F CA 1.577 59.490 58.000 -0.144 0.000 1.323 308 F CB -0.659 38.300 39.000 -0.068 0.000 1.028 308 F HN 0.148 nan 8.300 nan 0.000 0.492 309 T N -0.598 113.999 114.554 0.071 0.000 2.904 309 T HA -0.139 4.210 4.350 -0.001 0.000 0.267 309 T C 1.935 176.630 174.700 -0.009 0.000 1.059 309 T CA 1.326 63.448 62.100 0.037 0.000 1.137 309 T CB -0.179 68.696 68.868 0.011 0.000 0.879 309 T HN 0.205 nan 8.240 nan 0.000 0.467 310 K N 0.960 121.264 120.400 -0.159 0.000 2.009 310 K HA 0.044 4.364 4.320 -0.001 0.000 0.210 310 K C 2.765 179.462 176.600 0.161 0.000 1.049 310 K CA 1.415 57.595 56.287 -0.178 0.000 0.929 310 K CB -0.503 31.538 32.500 -0.765 0.000 0.714 310 K HN 0.427 nan 8.250 nan 0.000 0.440 311 A N 2.008 124.916 122.820 0.147 0.000 1.902 311 A HA -0.195 4.125 4.320 -0.001 0.000 0.217 311 A C 1.842 179.665 177.584 0.398 0.000 1.181 311 A CA 1.721 54.000 52.037 0.403 0.000 0.623 311 A CB -0.561 18.532 19.000 0.154 0.000 0.818 311 A HN 0.228 nan 8.150 nan 0.000 0.443 312 N N -0.723 118.125 118.700 0.246 0.000 2.069 312 N HA -0.166 4.573 4.740 -0.001 0.000 0.191 312 N C 1.408 177.016 175.510 0.164 0.000 1.031 312 N CA 1.609 54.778 53.050 0.199 0.000 0.852 312 N CB -0.731 37.848 38.487 0.153 0.000 1.018 312 N HN 0.529 nan 8.380 nan 0.000 0.423 313 F N -0.493 119.433 119.950 -0.040 0.000 2.126 313 F HA -0.175 4.352 4.527 -0.000 0.000 0.299 313 F C 1.669 177.262 175.800 -0.345 0.000 1.096 313 F CA 1.512 59.355 58.000 -0.262 0.000 1.255 313 F CB -0.194 38.560 39.000 -0.411 0.000 0.997 313 F HN 0.085 nan 8.300 nan 0.000 0.479 314 W N -2.682 118.738 121.300 0.200 0.000 2.872 314 W HA 0.045 4.705 4.660 -0.001 0.000 0.266 314 W C 1.218 177.587 176.519 -0.251 0.000 1.276 314 W CA 0.156 57.483 57.345 -0.030 0.000 1.471 314 W CB -0.133 29.313 29.460 -0.024 0.000 1.071 314 W HN -0.069 nan 8.180 nan 0.000 0.619 315 Y N -0.417 120.021 120.300 0.230 0.000 2.445 315 Y HA 0.130 4.679 4.550 -0.001 0.000 0.247 315 Y C 2.149 178.093 175.900 0.073 0.000 1.129 315 Y CA 0.212 58.392 58.100 0.134 0.000 1.251 315 Y CB -0.143 38.378 38.460 0.102 0.000 1.176 315 Y HN -0.080 nan 8.280 nan 0.000 0.522 316 Q N 0.270 120.160 119.800 0.151 0.000 2.134 316 Q HA 0.103 4.442 4.340 -0.001 0.000 0.195 316 Q C -1.448 174.559 176.000 0.013 0.000 0.958 316 Q CA 0.189 56.035 55.803 0.073 0.000 0.840 316 Q CB -1.138 27.628 28.738 0.047 0.000 0.918 316 Q HN 0.265 nan 8.270 nan 0.000 0.467 317 P HA 0.002 nan 4.420 nan 0.000 0.274 317 P C -0.405 176.885 177.300 -0.017 0.000 1.231 317 P CA 0.059 63.109 63.100 -0.082 0.000 0.790 317 P CB 0.805 32.383 31.700 -0.203 0.000 0.951 318 S N 1.759 117.453 115.700 -0.010 0.000 2.569 318 S HA 0.136 4.605 4.470 -0.001 0.000 0.274 318 S C -0.492 174.140 174.600 0.052 0.000 1.353 318 S CA -0.239 57.983 58.200 0.036 0.000 1.023 318 S CB -0.255 62.956 63.200 0.019 0.000 0.876 318 S HN 0.364 nan 8.310 nan 0.000 0.540 319 F N 3.665 123.574 119.950 -0.069 0.000 2.532 319 F HA 0.335 4.861 4.527 -0.001 0.000 0.365 319 F C 0.208 175.985 175.800 -0.038 0.000 1.112 319 F CA -0.538 57.398 58.000 -0.107 0.000 1.082 319 F CB 0.032 39.009 39.000 -0.038 0.000 1.319 319 F HN 0.878 nan 8.300 nan 0.000 0.457 320 H N 3.786 122.769 119.070 -0.145 0.000 2.604 320 H HA -0.194 4.362 4.556 -0.001 0.000 0.321 320 H C 1.457 176.801 175.328 0.028 0.000 1.132 320 H CA 1.017 57.019 56.048 -0.076 0.000 1.129 320 H CB -1.257 28.451 29.762 -0.090 0.000 1.526 320 H HN 1.160 nan 8.280 nan 0.000 0.415 321 G N -1.236 107.615 108.800 0.086 0.000 2.168 321 G HA2 -0.315 3.645 3.960 -0.001 0.000 0.263 321 G HA3 -0.315 3.645 3.960 -0.001 0.000 0.263 321 G C 0.301 175.261 174.900 0.099 0.000 0.977 321 G CA 0.340 45.488 45.100 0.079 0.000 0.659 321 G HN 0.539 nan 8.290 nan 0.000 0.533 322 V N 0.994 120.999 119.914 0.152 0.000 2.398 322 V HA 0.501 4.620 4.120 -0.001 0.000 0.286 322 V C -0.020 176.146 176.094 0.120 0.000 1.026 322 V CA -0.923 61.459 62.300 0.137 0.000 0.868 322 V CB 1.863 33.787 31.823 0.168 0.000 0.982 322 V HN 0.300 nan 8.190 nan 0.000 0.443 323 D N 4.047 124.494 120.400 0.079 0.000 2.343 323 D HA 0.255 4.895 4.640 -0.001 0.000 0.255 323 D C 0.431 176.771 176.300 0.067 0.000 1.187 323 D CA 0.150 54.191 54.000 0.069 0.000 0.875 323 D CB 1.246 42.077 40.800 0.052 0.000 1.136 323 D HN 0.469 nan 8.370 nan 0.000 0.469 324 L N 2.785 124.057 121.223 0.081 0.000 2.766 324 L HA 0.032 4.372 4.340 -0.001 0.000 0.242 324 L C 2.116 179.096 176.870 0.183 0.000 1.136 324 L CA -0.085 54.817 54.840 0.103 0.000 0.933 324 L CB 0.092 42.167 42.059 0.028 0.000 1.241 324 L HN 0.336 nan 8.230 nan 0.000 0.522 325 S N 0.728 116.508 115.700 0.134 0.000 2.399 325 S HA -0.178 4.292 4.470 -0.001 0.000 0.231 325 S C 2.113 176.767 174.600 0.090 0.000 1.022 325 S CA 0.923 59.202 58.200 0.131 0.000 0.983 325 S CB -0.268 62.986 63.200 0.091 0.000 0.803 325 S HN 0.355 nan 8.310 nan 0.000 0.480 326 A N 1.266 124.126 122.820 0.066 0.000 2.186 326 A HA 0.194 4.514 4.320 -0.001 0.000 0.219 326 A C 2.037 179.626 177.584 0.008 0.000 1.159 326 A CA 0.986 53.044 52.037 0.035 0.000 0.680 326 A CB -0.671 18.347 19.000 0.029 0.000 0.787 326 A HN 0.598 nan 8.150 nan 0.000 0.467 327 L N -1.852 119.383 121.223 0.020 0.000 2.607 327 L HA 0.118 4.458 4.340 -0.001 0.000 0.228 327 L C 2.355 179.041 176.870 -0.307 0.000 1.123 327 L CA -0.024 54.762 54.840 -0.090 0.000 0.890 327 L CB -0.254 41.805 42.059 -0.000 0.000 1.103 327 L HN 0.407 nan 8.230 nan 0.000 0.468 328 R N 0.657 121.052 120.500 -0.175 0.000 2.096 328 R HA -0.172 4.168 4.340 -0.001 0.000 0.240 328 R C 2.191 178.347 176.300 -0.240 0.000 1.139 328 R CA 1.819 57.789 56.100 -0.216 0.000 0.952 328 R CB -0.355 29.951 30.300 0.010 0.000 0.854 328 R HN 0.411 nan 8.270 nan 0.000 0.436 329 G N -0.363 108.357 108.800 -0.134 0.000 2.402 329 G HA2 -0.242 3.718 3.960 -0.001 0.000 0.216 329 G HA3 -0.242 3.718 3.960 -0.001 0.000 0.216 329 G C 1.476 176.280 174.900 -0.160 0.000 1.162 329 G CA 0.723 45.765 45.100 -0.096 0.000 0.777 329 G HN 0.471 nan 8.290 nan 0.000 0.539 330 A N 1.105 123.811 122.820 -0.189 0.000 1.933 330 A HA 0.267 4.586 4.320 -0.001 0.000 0.218 330 A C 2.779 180.162 177.584 -0.334 0.000 1.175 330 A CA 2.238 54.152 52.037 -0.206 0.000 0.628 330 A CB -0.678 18.218 19.000 -0.173 0.000 0.814 330 A HN 0.730 nan 8.150 nan 0.000 0.444 331 A N -0.553 121.962 122.820 -0.507 0.000 1.873 331 A HA 0.045 4.364 4.320 -0.001 0.000 0.215 331 A C 2.210 179.410 177.584 -0.641 0.000 1.186 331 A CA 1.644 53.250 52.037 -0.719 0.000 0.616 331 A CB -0.934 17.394 19.000 -1.119 0.000 0.823 331 A HN 0.386 nan 8.150 nan 0.000 0.442 332 V N 0.837 120.481 119.914 -0.451 0.000 2.332 332 V HA -0.281 3.839 4.120 -0.001 0.000 0.248 332 V C 2.384 178.126 176.094 -0.587 0.000 1.055 332 V CA 2.537 64.503 62.300 -0.556 0.000 1.038 332 V CB -0.878 30.567 31.823 -0.630 0.000 0.651 332 V HN 0.728 nan 8.190 nan 0.000 0.450 333 D N -0.213 120.021 120.400 -0.277 0.000 2.144 333 D HA -0.205 4.435 4.640 -0.001 0.000 0.199 333 D C 2.085 178.335 176.300 -0.084 0.000 0.984 333 D CA 1.379 55.357 54.000 -0.036 0.000 0.834 333 D CB -0.015 40.788 40.800 0.006 0.000 0.955 333 D HN 0.432 nan 8.370 nan 0.000 0.465 334 E N -1.095 118.956 120.200 -0.248 0.000 2.072 334 E HA -0.141 4.209 4.350 -0.001 0.000 0.190 334 E C 1.738 178.203 176.600 -0.226 0.000 0.982 334 E CA 0.973 57.231 56.400 -0.237 0.000 0.803 334 E CB -0.486 29.016 29.700 -0.330 0.000 0.755 334 E HN 0.390 nan 8.360 nan 0.000 0.453 335 Y N -0.363 119.757 120.300 -0.300 0.000 2.151 335 Y HA -0.209 4.341 4.550 -0.001 0.000 0.284 335 Y C 1.999 177.753 175.900 -0.242 0.000 1.166 335 Y CA 1.225 59.106 58.100 -0.365 0.000 1.163 335 Y CB -0.803 37.325 38.460 -0.554 0.000 0.974 335 Y HN 0.104 nan 8.280 nan 0.000 0.511 336 F N -0.220 119.739 119.950 0.015 0.000 2.373 336 F HA -0.144 4.383 4.527 -0.001 0.000 0.300 336 F C 1.849 177.700 175.800 0.085 0.000 1.080 336 F CA 1.078 59.100 58.000 0.036 0.000 1.417 336 F CB -0.602 38.416 39.000 0.030 0.000 1.070 336 F HN 0.021 nan 8.300 nan 0.000 0.546 337 R N -0.151 120.485 120.500 0.227 0.000 2.359 337 R HA 0.110 4.449 4.340 -0.001 0.000 0.231 337 R C 0.052 176.466 176.300 0.190 0.000 0.913 337 R CA -0.010 56.202 56.100 0.186 0.000 1.075 337 R CB -0.084 30.294 30.300 0.130 0.000 1.087 337 R HN 0.319 nan 8.270 nan 0.000 0.515 338 Q N 1.814 121.743 119.800 0.214 0.000 2.377 338 Q HA 0.237 4.577 4.340 -0.001 0.000 0.249 338 Q C -2.384 173.793 176.000 0.296 0.000 1.005 338 Q CA -2.150 53.825 55.803 0.287 0.000 0.912 338 Q CB 1.226 30.142 28.738 0.297 0.000 1.223 338 Q HN -0.072 nan 8.270 nan 0.000 0.459 339 P HA 0.011 nan 4.420 nan 0.000 0.269 339 P C -0.860 176.592 177.300 0.253 0.000 1.209 339 P CA -0.107 63.129 63.100 0.227 0.000 0.776 339 P CB 0.727 32.522 31.700 0.158 0.000 0.876 340 V N 3.539 123.581 119.914 0.213 0.000 2.487 340 V HA 0.277 4.396 4.120 -0.001 0.000 0.298 340 V C -0.000 176.161 176.094 0.113 0.000 1.028 340 V CA -0.642 61.775 62.300 0.196 0.000 0.860 340 V CB 2.182 34.115 31.823 0.183 0.000 0.991 340 V HN 0.215 nan 8.190 nan 0.000 0.427 341 V N 4.002 123.973 119.914 0.094 0.000 2.483 341 V HA 0.729 4.849 4.120 -0.001 0.000 0.295 341 V C -0.555 175.632 176.094 0.154 0.000 1.035 341 V CA -0.164 62.190 62.300 0.088 0.000 0.896 341 V CB 1.854 33.620 31.823 -0.094 0.000 0.986 341 V HN 0.989 nan 8.190 nan 0.000 0.447 342 D N 1.010 121.517 120.400 0.178 0.000 2.694 342 D HA 0.342 4.982 4.640 -0.001 0.000 0.260 342 D C -1.026 175.363 176.300 0.150 0.000 1.250 342 D CA -0.275 53.776 54.000 0.086 0.000 0.763 342 D CB 2.327 43.158 40.800 0.052 0.000 1.311 342 D HN 0.459 nan 8.370 nan 0.000 0.420 343 T N 1.846 116.447 114.554 0.078 0.000 2.767 343 T HA 0.666 5.016 4.350 -0.001 0.000 0.284 343 T C -0.718 173.971 174.700 -0.018 0.000 0.973 343 T CA -0.339 61.737 62.100 -0.040 0.000 0.996 343 T CB -0.063 68.797 68.868 -0.012 0.000 0.927 343 T HN 0.253 nan 8.240 nan 0.000 0.456 344 F N 0.648 120.537 119.950 -0.102 0.000 2.613 344 F HA 0.544 5.071 4.527 -0.000 0.000 0.310 344 F C -0.098 175.632 175.800 -0.117 0.000 1.085 344 F CA -1.626 56.302 58.000 -0.121 0.000 0.945 344 F CB 1.087 39.988 39.000 -0.166 0.000 1.298 344 F HN 0.384 nan 8.300 nan 0.000 0.455 345 D N 3.536 123.997 120.400 0.101 0.000 3.060 345 D HA 0.091 4.730 4.640 -0.001 0.000 0.245 345 D C 1.522 177.842 176.300 0.033 0.000 1.274 345 D CA 0.384 54.381 54.000 -0.005 0.000 0.864 345 D CB -0.323 40.476 40.800 -0.001 0.000 1.073 345 D HN 1.026 nan 8.370 nan 0.000 0.473 346 I N -3.213 117.400 120.570 0.073 0.000 3.538 346 I HA -0.475 3.695 4.170 -0.001 0.000 0.191 346 I C 1.364 177.529 176.117 0.081 0.000 0.468 346 I CA 1.671 63.009 61.300 0.064 0.000 1.255 346 I CB -0.889 37.068 38.000 -0.072 0.000 1.056 346 I HN 0.136 nan 8.210 nan 0.000 0.288 347 R N 1.786 122.318 120.500 0.054 0.000 2.307 347 R HA 0.086 4.425 4.340 -0.001 0.000 0.199 347 R C 2.126 178.430 176.300 0.007 0.000 1.000 347 R CA 1.582 57.692 56.100 0.017 0.000 1.023 347 R CB -0.411 29.883 30.300 -0.010 0.000 0.908 347 R HN 0.926 nan 8.270 nan 0.000 0.473 348 I N -2.044 118.566 120.570 0.066 0.000 3.419 348 I HA 0.099 4.268 4.170 -0.001 0.000 0.286 348 I C 0.231 176.400 176.117 0.087 0.000 1.268 348 I CA 0.005 61.340 61.300 0.059 0.000 1.414 348 I CB 0.072 38.102 38.000 0.050 0.000 1.074 348 I HN -0.184 nan 8.210 nan 0.000 0.457 349 L N 1.745 123.035 121.223 0.112 0.000 2.455 349 L HA 0.146 4.486 4.340 -0.001 0.000 0.272 349 L C 0.786 177.726 176.870 0.117 0.000 1.174 349 L CA 0.286 55.194 54.840 0.112 0.000 0.869 349 L CB 1.038 43.182 42.059 0.142 0.000 1.130 349 L HN 0.339 nan 8.230 nan 0.000 0.474 350 M N 3.063 122.694 119.600 0.051 0.000 2.356 350 M HA 0.340 4.820 4.480 -0.001 0.000 0.262 350 M C 0.018 176.325 176.300 0.011 0.000 1.097 350 M CA 0.131 55.485 55.300 0.091 0.000 0.991 350 M CB 0.639 33.238 32.600 -0.002 0.000 1.450 350 M HN 0.714 nan 8.290 nan 0.000 0.495 351 A N 0.075 122.878 122.820 -0.028 0.000 2.601 351 A HA 0.584 4.903 4.320 -0.001 0.000 0.291 351 A C -1.218 176.405 177.584 0.065 0.000 1.075 351 A CA -1.000 51.041 52.037 0.006 0.000 0.671 351 A CB 1.185 20.186 19.000 0.003 0.000 1.277 351 A HN 0.192 nan 8.150 nan 0.000 0.417 352 K N 1.338 121.820 120.400 0.137 0.000 2.436 352 K HA 0.335 4.654 4.320 -0.001 0.000 0.275 352 K C 0.699 177.451 176.600 0.253 0.000 0.999 352 K CA 0.500 56.888 56.287 0.168 0.000 0.980 352 K CB 0.395 32.980 32.500 0.143 0.000 0.919 352 K HN 0.800 nan 8.250 nan 0.000 0.484 353 S N 0.717 116.563 115.700 0.243 0.000 2.579 353 S HA 0.147 4.617 4.470 -0.001 0.000 0.275 353 S C 0.192 174.938 174.600 0.243 0.000 1.345 353 S CA -1.104 57.246 58.200 0.251 0.000 1.031 353 S CB 0.898 64.215 63.200 0.194 0.000 0.892 353 S HN 0.266 nan 8.310 nan 0.000 0.529 354 V N 2.005 122.038 119.914 0.198 0.000 2.547 354 V HA 0.559 4.679 4.120 -0.001 0.000 0.299 354 V C 0.111 176.133 176.094 -0.121 0.000 1.040 354 V CA -0.720 61.585 62.300 0.008 0.000 0.913 354 V CB 1.730 33.455 31.823 -0.164 0.000 0.992 354 V HN 0.981 nan 8.190 nan 0.000 0.449 355 K N 3.495 123.798 120.400 -0.163 0.000 2.324 355 K HA 0.548 4.867 4.320 -0.001 0.000 0.253 355 K C -2.031 174.485 176.600 -0.139 0.000 0.932 355 K CA -0.639 55.426 56.287 -0.371 0.000 0.799 355 K CB 1.814 34.053 32.500 -0.436 0.000 1.154 355 K HN 0.639 nan 8.250 nan 0.000 0.425 356 Y N 1.723 121.860 120.300 -0.271 0.000 2.373 356 Y HA 0.343 4.892 4.550 -0.001 0.000 0.336 356 Y C -1.389 174.437 175.900 -0.123 0.000 0.979 356 Y CA -0.411 57.602 58.100 -0.144 0.000 1.080 356 Y CB 2.157 40.565 38.460 -0.086 0.000 1.190 356 Y HN 0.564 nan 8.280 nan 0.000 0.446 357 T N 5.983 120.192 114.554 -0.576 0.000 2.771 357 T HA 0.457 4.807 4.350 -0.001 0.000 0.281 357 T C -0.999 173.414 174.700 -0.478 0.000 0.982 357 T CA -0.574 61.305 62.100 -0.369 0.000 0.978 357 T CB 1.181 69.899 68.868 -0.250 0.000 0.930 357 T HN 0.400 nan 8.240 nan 0.000 0.447 358 V N 4.592 124.327 119.914 -0.299 0.000 2.370 358 V HA 0.338 4.457 4.120 -0.001 0.000 0.279 358 V C 0.271 176.061 176.094 -0.507 0.000 1.029 358 V CA -0.913 61.179 62.300 -0.348 0.000 0.870 358 V CB 1.208 32.836 31.823 -0.325 0.000 0.984 358 V HN 0.762 nan 8.190 nan 0.000 0.451 359 N N 4.471 122.952 118.700 -0.364 0.000 2.462 359 N HA 0.228 4.968 4.740 -0.001 0.000 0.242 359 N C 0.574 175.951 175.510 -0.221 0.000 1.010 359 N CA -0.253 52.619 53.050 -0.297 0.000 0.939 359 N CB 0.832 39.223 38.487 -0.160 0.000 1.127 359 N HN 0.436 nan 8.380 nan 0.000 0.509 360 F N 2.364 122.332 119.950 0.030 0.000 2.216 360 F HA -0.056 4.471 4.527 -0.001 0.000 0.300 360 F C 2.131 177.912 175.800 -0.031 0.000 1.085 360 F CA 0.430 58.448 58.000 0.030 0.000 1.326 360 F CB -0.216 38.858 39.000 0.124 0.000 1.027 360 F HN 0.481 nan 8.300 nan 0.000 0.497 361 L N -0.060 121.241 121.223 0.130 0.000 2.083 361 L HA -0.173 4.166 4.340 -0.001 0.000 0.209 361 L C 1.973 178.855 176.870 0.020 0.000 1.083 361 L CA 1.533 56.403 54.840 0.051 0.000 0.752 361 L CB -0.243 41.836 42.059 0.034 0.000 0.899 361 L HN 0.114 nan 8.230 nan 0.000 0.433 362 E N -0.208 119.996 120.200 0.006 0.000 2.472 362 E HA 0.151 4.501 4.350 -0.001 0.000 0.196 362 E C 0.605 177.209 176.600 0.007 0.000 1.033 362 E CA 0.163 56.560 56.400 -0.005 0.000 0.886 362 E CB 0.147 29.832 29.700 -0.025 0.000 0.944 362 E HN 0.298 nan 8.360 nan 0.000 0.492 363 A N 1.976 124.814 122.820 0.030 0.000 2.492 363 A HA 0.160 4.480 4.320 -0.001 0.000 0.254 363 A C 0.318 177.933 177.584 0.051 0.000 1.091 363 A CA -0.001 52.067 52.037 0.052 0.000 0.768 363 A CB 0.179 19.246 19.000 0.111 0.000 1.028 363 A HN -0.063 nan 8.150 nan 0.000 0.498 364 K N 1.149 121.577 120.400 0.047 0.000 2.127 364 K HA 0.317 4.637 4.320 -0.001 0.000 0.240 364 K C 0.054 176.686 176.600 0.054 0.000 1.024 364 K CA -0.651 55.661 56.287 0.042 0.000 0.918 364 K CB 0.423 32.944 32.500 0.035 0.000 1.108 364 K HN 0.719 nan 8.250 nan 0.000 0.485 365 E N 0.479 120.711 120.200 0.053 0.000 2.585 365 E HA 0.014 4.364 4.350 -0.001 0.000 0.252 365 E C 0.561 177.196 176.600 0.058 0.000 0.981 365 E CA 1.536 57.974 56.400 0.064 0.000 0.943 365 E CB -0.319 29.426 29.700 0.075 0.000 0.923 365 E HN 0.670 nan 8.360 nan 0.000 0.486 366 G N 4.564 113.401 108.800 0.061 0.000 2.162 366 G HA2 -0.303 3.656 3.960 -0.001 0.000 0.260 366 G HA3 -0.303 3.656 3.960 -0.001 0.000 0.260 366 G C 0.700 175.672 174.900 0.120 0.000 0.976 366 G CA 0.348 45.495 45.100 0.078 0.000 0.655 366 G HN 0.626 nan 8.290 nan 0.000 0.533 367 D N -0.073 120.396 120.400 0.113 0.000 2.310 367 D HA 0.057 4.697 4.640 -0.001 0.000 0.212 367 D C 2.452 178.850 176.300 0.164 0.000 0.965 367 D CA 0.656 54.731 54.000 0.125 0.000 0.879 367 D CB 0.002 40.863 40.800 0.102 0.000 0.921 367 D HN 0.545 nan 8.370 nan 0.000 0.510 368 L N -0.648 120.691 121.223 0.193 0.000 2.640 368 L HA 0.108 4.448 4.340 -0.001 0.000 0.230 368 L C 1.727 178.780 176.870 0.305 0.000 1.123 368 L CA -0.050 54.929 54.840 0.231 0.000 0.900 368 L CB -0.040 42.164 42.059 0.243 0.000 1.146 368 L HN 0.009 nan 8.230 nan 0.000 0.484 369 H N 1.194 120.361 119.070 0.161 0.000 2.326 369 H HA 0.010 4.566 4.556 -0.001 0.000 0.301 369 H C 1.082 176.511 175.328 0.167 0.000 1.081 369 H CA 1.320 57.444 56.048 0.127 0.000 1.334 369 H CB 0.421 30.220 29.762 0.060 0.000 1.385 369 H HN 0.080 nan 8.280 nan 0.000 0.504 370 R N 0.350 120.946 120.500 0.160 0.000 2.502 370 R HA 0.389 4.729 4.340 -0.001 0.000 0.300 370 R C -1.767 174.589 176.300 0.093 0.000 0.984 370 R CA -0.589 55.566 56.100 0.092 0.000 0.882 370 R CB 0.785 31.152 30.300 0.113 0.000 1.180 370 R HN 0.191 nan 8.270 nan 0.000 0.444 371 I N 3.169 123.768 120.570 0.048 0.000 2.382 371 I HA 0.241 4.411 4.170 -0.001 0.000 0.285 371 I C -0.125 175.915 176.117 -0.129 0.000 1.007 371 I CA -0.421 60.856 61.300 -0.038 0.000 1.142 371 I CB 1.880 39.835 38.000 -0.074 0.000 1.289 371 I HN 0.412 nan 8.210 nan 0.000 0.453 372 E N 7.228 127.343 120.200 -0.142 0.000 2.130 372 E HA 0.412 4.762 4.350 -0.001 0.000 0.284 372 E C -0.803 175.627 176.600 -0.283 0.000 1.018 372 E CA -0.440 55.879 56.400 -0.134 0.000 0.817 372 E CB 1.263 30.938 29.700 -0.042 0.000 1.078 372 E HN 0.477 nan 8.360 nan 0.000 0.396 373 I N 6.877 127.313 120.570 -0.224 0.000 2.388 373 I HA 0.233 4.403 4.170 -0.001 0.000 0.281 373 I C -2.154 173.966 176.117 0.005 0.000 1.046 373 I CA -2.106 59.086 61.300 -0.179 0.000 1.187 373 I CB 1.071 38.969 38.000 -0.171 0.000 1.351 373 I HN 0.168 nan 8.210 nan 0.000 0.472 374 P HA 0.298 nan 4.420 nan 0.000 0.274 374 P C -0.981 176.286 177.300 -0.055 0.000 1.231 374 P CA 0.021 63.055 63.100 -0.110 0.000 0.790 374 P CB 0.742 32.384 31.700 -0.097 0.000 0.951 375 F N -1.568 118.289 119.950 -0.155 0.000 2.631 375 F HA 0.697 5.223 4.527 -0.000 0.000 0.308 375 F C -1.131 174.457 175.800 -0.352 0.000 1.097 375 F CA -1.241 56.559 58.000 -0.332 0.000 0.952 375 F CB 1.847 40.539 39.000 -0.513 0.000 1.307 375 F HN 0.050 nan 8.300 nan 0.000 0.450 376 K N 2.726 123.008 120.400 -0.196 0.000 2.637 376 K HA 0.441 4.761 4.320 -0.001 0.000 0.248 376 K C -2.105 174.321 176.600 -0.291 0.000 0.971 376 K CA -0.411 55.762 56.287 -0.191 0.000 0.858 376 K CB 1.959 34.353 32.500 -0.176 0.000 1.170 376 K HN 0.536 nan 8.250 nan 0.000 0.443 377 F N 2.084 122.054 119.950 0.034 0.000 2.421 377 F HA 0.277 4.804 4.527 -0.001 0.000 0.337 377 F C 0.940 176.651 175.800 -0.148 0.000 1.105 377 F CA -0.568 57.427 58.000 -0.008 0.000 1.049 377 F CB 0.968 39.964 39.000 -0.007 0.000 1.139 377 F HN 0.301 nan 8.300 nan 0.000 0.479 378 H N 4.835 124.020 119.070 0.191 0.000 2.640 378 H HA 0.246 4.801 4.556 -0.001 0.000 0.297 378 H C -0.111 175.253 175.328 0.060 0.000 1.073 378 H CA -0.624 55.477 56.048 0.087 0.000 1.305 378 H CB 0.872 30.661 29.762 0.046 0.000 1.404 378 H HN 0.316 nan 8.280 nan 0.000 0.459 379 M N 4.309 123.958 119.600 0.082 0.000 2.217 379 M HA -0.010 4.470 4.480 -0.001 0.000 0.352 379 M C 1.203 177.479 176.300 -0.041 0.000 1.376 379 M CA 0.140 55.443 55.300 0.005 0.000 1.107 379 M CB 0.542 33.111 32.600 -0.050 0.000 1.723 379 M HN 0.586 nan 8.290 nan 0.000 0.461 380 L N 2.433 123.588 121.223 -0.114 0.000 2.513 380 L HA 0.103 4.442 4.340 -0.001 0.000 0.222 380 L C 0.137 176.715 176.870 -0.486 0.000 1.096 380 L CA 0.400 55.064 54.840 -0.293 0.000 0.857 380 L CB -0.099 41.731 42.059 -0.382 0.000 1.026 380 L HN 0.704 nan 8.230 nan 0.000 0.469 381 H N -1.873 117.180 119.070 -0.027 0.000 2.768 381 H HA 0.394 4.949 4.556 -0.001 0.000 0.371 381 H C -0.476 174.808 175.328 -0.074 0.000 1.151 381 H CA -0.627 55.401 56.048 -0.035 0.000 1.165 381 H CB 1.710 31.459 29.762 -0.023 0.000 1.722 381 H HN -0.171 nan 8.280 nan 0.000 0.543 382 S N 0.914 116.655 115.700 0.069 0.000 2.610 382 S HA 0.701 5.171 4.470 -0.001 0.000 0.273 382 S C 0.502 175.094 174.600 -0.014 0.000 1.274 382 S CA 0.127 58.301 58.200 -0.044 0.000 1.023 382 S CB 1.375 64.579 63.200 0.006 0.000 0.962 382 S HN 0.981 nan 8.310 nan 0.000 0.523 383 G N 0.624 109.367 108.800 -0.094 0.000 2.320 383 G HA2 0.105 4.065 3.960 -0.001 0.000 0.274 383 G HA3 0.105 4.065 3.960 -0.001 0.000 0.274 383 G C -1.892 172.988 174.900 -0.034 0.000 1.324 383 G CA -1.130 44.001 45.100 0.051 0.000 0.957 383 G HN 0.621 nan 8.290 nan 0.000 0.481 384 L N 0.727 121.913 121.223 -0.062 0.000 2.276 384 L HA 0.545 4.885 4.340 -0.001 0.000 0.286 384 L C 0.301 176.902 176.870 -0.449 0.000 1.061 384 L CA -0.954 53.728 54.840 -0.263 0.000 0.807 384 L CB 1.559 43.382 42.059 -0.393 0.000 1.177 384 L HN 0.350 nan 8.230 nan 0.000 0.429 385 V N 3.437 123.110 119.914 -0.401 0.000 2.385 385 V HA 0.075 4.195 4.120 -0.001 0.000 0.269 385 V C 0.413 176.240 176.094 -0.444 0.000 1.043 385 V CA -0.120 61.963 62.300 -0.363 0.000 0.906 385 V CB 0.882 32.583 31.823 -0.204 0.000 0.995 385 V HN 0.723 nan 8.190 nan 0.000 0.467 386 H N 2.650 121.486 119.070 -0.389 0.000 2.648 386 H HA 0.515 5.071 4.556 -0.001 0.000 0.265 386 H C 1.017 176.010 175.328 -0.558 0.000 0.961 386 H CA 0.676 56.487 56.048 -0.394 0.000 1.185 386 H CB 1.055 30.649 29.762 -0.279 0.000 1.449 386 H HN 0.839 nan 8.280 nan 0.000 0.523 387 G N -0.545 107.643 108.800 -1.021 0.000 2.335 387 G HA2 0.314 4.273 3.960 -0.001 0.000 0.291 387 G HA3 0.314 4.273 3.960 -0.001 0.000 0.291 387 G C -1.949 172.348 174.900 -1.006 0.000 1.261 387 G CA -0.950 43.431 45.100 -1.198 0.000 0.871 387 G HN 0.000 nan 8.290 nan 0.000 0.491 388 L N 0.499 121.420 121.223 -0.504 0.000 2.346 388 L HA 0.753 5.092 4.340 -0.001 0.000 0.274 388 L C 0.394 177.236 176.870 -0.047 0.000 1.007 388 L CA -1.032 53.605 54.840 -0.339 0.000 0.818 388 L CB 1.965 43.696 42.059 -0.548 0.000 1.284 388 L HN 0.836 nan 8.230 nan 0.000 0.424 389 A N 2.831 125.589 122.820 -0.103 0.000 2.305 389 A HA 0.813 5.132 4.320 -0.001 0.000 0.322 389 A C -1.181 176.258 177.584 -0.242 0.000 1.187 389 A CA -0.252 51.781 52.037 -0.007 0.000 0.825 389 A CB 0.471 19.560 19.000 0.148 0.000 1.164 389 A HN 0.493 nan 8.150 nan 0.000 0.498 390 F N 0.878 120.957 119.950 0.216 0.000 2.520 390 F HA 0.647 5.174 4.527 -0.001 0.000 0.322 390 F C -0.274 175.603 175.800 0.127 0.000 1.103 390 F CA -0.193 57.783 58.000 -0.039 0.000 0.926 390 F CB 1.688 40.640 39.000 -0.081 0.000 1.154 390 F HN 0.792 nan 8.300 nan 0.000 0.453 391 W N 2.003 123.187 121.300 -0.194 0.000 2.936 391 W HA 0.834 5.493 4.660 -0.000 0.000 0.338 391 W C -2.417 173.923 176.519 -0.299 0.000 1.121 391 W CA -1.530 55.708 57.345 -0.178 0.000 1.209 391 W CB 0.810 30.121 29.460 -0.249 0.000 1.420 391 W HN 0.227 nan 8.180 nan 0.000 0.516 392 F N 2.515 122.801 119.950 0.560 0.000 2.507 392 F HA 0.490 5.016 4.527 -0.001 0.000 0.325 392 F C -0.202 175.957 175.800 0.599 0.000 1.116 392 F CA -0.736 57.560 58.000 0.494 0.000 0.930 392 F CB 1.742 41.048 39.000 0.510 0.000 1.146 392 F HN 0.230 nan 8.300 nan 0.000 0.447 393 D N 1.908 122.702 120.400 0.656 0.000 2.934 393 D HA 0.468 5.107 4.640 -0.001 0.000 0.230 393 D C -1.122 175.540 176.300 0.603 0.000 1.204 393 D CA -0.284 54.109 54.000 0.655 0.000 0.873 393 D CB 2.946 44.122 40.800 0.626 0.000 1.645 393 D HN 0.367 nan 8.370 nan 0.000 0.502 394 V N -1.378 118.845 119.914 0.514 0.000 2.732 394 V HA 0.997 5.116 4.120 -0.001 0.000 0.310 394 V C -0.451 175.715 176.094 0.119 0.000 1.053 394 V CA -0.620 61.871 62.300 0.317 0.000 0.957 394 V CB 1.564 33.535 31.823 0.247 0.000 1.018 394 V HN 0.694 nan 8.190 nan 0.000 0.452 395 A N 3.138 125.838 122.820 -0.200 0.000 2.475 395 A HA 0.825 5.145 4.320 -0.001 0.000 0.301 395 A C -1.359 176.042 177.584 -0.305 0.000 1.059 395 A CA -0.469 51.228 52.037 -0.566 0.000 0.710 395 A CB 1.715 19.815 19.000 -1.500 0.000 1.288 395 A HN 1.283 nan 8.150 nan 0.000 0.408 396 F N 2.966 122.641 119.950 -0.458 0.000 2.361 396 F HA 0.576 5.103 4.527 -0.001 0.000 0.364 396 F C -0.400 175.281 175.800 -0.199 0.000 1.120 396 F CA -1.389 56.425 58.000 -0.310 0.000 1.102 396 F CB 0.686 39.515 39.000 -0.285 0.000 1.183 396 F HN 0.401 nan 8.300 nan 0.000 0.476 397 I N 7.128 127.336 120.570 -0.603 0.000 2.260 397 I HA 0.242 4.411 4.170 -0.001 0.000 0.297 397 I C 1.027 176.590 176.117 -0.923 0.000 1.143 397 I CA -0.217 60.724 61.300 -0.597 0.000 1.271 397 I CB -0.279 37.514 38.000 -0.345 0.000 1.461 397 I HN 0.713 nan 8.210 nan 0.000 0.530 398 G N 2.980 111.174 108.800 -1.011 0.000 2.563 398 G HA2 0.213 4.173 3.960 -0.001 0.000 0.283 398 G HA3 0.213 4.173 3.960 -0.001 0.000 0.283 398 G C 0.891 175.604 174.900 -0.312 0.000 1.309 398 G CA -0.365 44.276 45.100 -0.765 0.000 1.022 398 G HN 0.559 nan 8.290 nan 0.000 0.501 399 S N -0.589 115.015 115.700 -0.160 0.000 2.406 399 S HA -0.067 4.402 4.470 -0.001 0.000 0.228 399 S C 2.096 176.661 174.600 -0.059 0.000 1.020 399 S CA 0.493 58.637 58.200 -0.094 0.000 0.965 399 S CB -0.092 63.071 63.200 -0.063 0.000 0.798 399 S HN 0.347 nan 8.310 nan 0.000 0.488 400 I N 0.533 121.086 120.570 -0.030 0.000 2.270 400 I HA 0.307 4.477 4.170 -0.001 0.000 0.239 400 I C 0.949 177.067 176.117 0.002 0.000 1.080 400 I CA 1.002 62.306 61.300 0.007 0.000 1.383 400 I CB -0.579 37.455 38.000 0.055 0.000 1.097 400 I HN 0.373 nan 8.210 nan 0.000 0.420 401 M N -0.083 119.513 119.600 -0.006 0.000 2.238 401 M HA 0.252 4.732 4.480 -0.001 0.000 0.278 401 M C -1.034 175.236 176.300 -0.049 0.000 1.040 401 M CA -0.219 55.087 55.300 0.009 0.000 0.969 401 M CB 1.716 34.360 32.600 0.073 0.000 1.694 401 M HN -0.123 nan 8.290 nan 0.000 0.472 402 T N 3.508 118.015 114.554 -0.077 0.000 2.769 402 T HA 0.320 4.670 4.350 -0.001 0.000 0.293 402 T C -0.729 173.916 174.700 -0.092 0.000 0.931 402 T CA -0.101 61.904 62.100 -0.158 0.000 1.139 402 T CB 0.473 69.247 68.868 -0.157 0.000 0.881 402 T HN 0.490 nan 8.240 nan 0.000 0.532 403 V N 5.725 125.567 119.914 -0.121 0.000 2.531 403 V HA 0.603 4.723 4.120 -0.001 0.000 0.301 403 V C -1.493 174.518 176.094 -0.138 0.000 1.034 403 V CA -1.129 61.172 62.300 0.002 0.000 0.865 403 V CB 1.176 33.091 31.823 0.153 0.000 0.995 403 V HN 0.924 nan 8.190 nan 0.000 0.424 404 W N 5.701 127.032 121.300 0.051 0.000 2.316 404 W HA 0.560 5.220 4.660 -0.001 0.000 0.321 404 W C 0.632 177.142 176.519 -0.016 0.000 1.203 404 W CA -0.455 56.903 57.345 0.022 0.000 1.214 404 W CB 1.120 30.582 29.460 0.003 0.000 1.169 404 W HN 0.438 nan 8.180 nan 0.000 0.561 405 L N 2.447 123.781 121.223 0.184 0.000 2.959 405 L HA 0.169 4.509 4.340 -0.001 0.000 0.259 405 L C 0.697 177.493 176.870 -0.122 0.000 1.185 405 L CA 0.158 55.082 54.840 0.140 0.000 0.998 405 L CB -0.046 42.149 42.059 0.227 0.000 1.337 405 L HN 0.389 nan 8.230 nan 0.000 0.555 406 S N -0.889 114.588 115.700 -0.371 0.000 2.843 406 S HA 0.259 4.729 4.470 -0.001 0.000 0.249 406 S C -0.084 173.651 174.600 -1.443 0.000 1.047 406 S CA -0.267 57.365 58.200 -0.946 0.000 1.042 406 S CB 0.603 63.811 63.200 0.013 0.000 0.936 406 S HN 0.314 nan 8.310 nan 0.000 0.531 407 T N 2.037 115.898 114.554 -1.155 0.000 0.544 407 T HA -0.032 4.318 4.350 -0.001 0.000 0.774 407 T C -0.166 174.287 174.700 -0.412 0.000 0.992 407 T CA 0.271 61.983 62.100 -0.647 0.000 4.075 407 T CB -0.775 67.722 68.868 -0.618 0.000 2.302 407 T HN 0.765 nan 8.240 nan 0.000 0.398 408 A N 4.431 127.111 122.820 -0.232 0.000 2.269 408 A HA 0.923 5.243 4.320 -0.001 0.000 0.319 408 A C -2.207 175.241 177.584 -0.227 0.000 1.110 408 A CA -1.295 50.657 52.037 -0.142 0.000 0.847 408 A CB 0.430 19.464 19.000 0.056 0.000 1.161 408 A HN 0.651 nan 8.150 nan 0.000 0.497 409 P HA 0.681 nan 4.420 nan 0.000 0.298 409 P C -0.375 176.863 177.300 -0.103 0.000 1.314 409 P CA -0.326 62.653 63.100 -0.202 0.000 0.854 409 P CB 1.925 33.460 31.700 -0.275 0.000 1.019 410 T N -0.380 114.128 114.554 -0.076 0.000 3.421 410 T HA 0.145 4.495 4.350 -0.001 0.000 0.277 410 T C -0.012 174.664 174.700 -0.039 0.000 0.867 410 T CA 0.079 62.156 62.100 -0.038 0.000 0.957 410 T CB 0.472 69.329 68.868 -0.017 0.000 1.225 410 T HN 0.427 nan 8.240 nan 0.000 0.544 411 E N 0.532 120.699 120.200 -0.054 0.000 2.460 411 E HA 0.484 4.834 4.350 -0.001 0.000 0.277 411 E C -2.904 173.649 176.600 -0.078 0.000 1.010 411 E CA -2.025 54.343 56.400 -0.054 0.000 0.838 411 E CB 1.614 31.291 29.700 -0.040 0.000 1.448 411 E HN -0.049 nan 8.360 nan 0.000 0.462 412 P HA 0.132 nan 4.420 nan 0.000 0.264 412 P C -1.023 176.205 177.300 -0.121 0.000 1.229 412 P CA 0.620 63.656 63.100 -0.107 0.000 0.780 412 P CB 0.226 31.868 31.700 -0.097 0.000 0.808 413 L N 1.106 122.234 121.223 -0.159 0.000 2.363 413 L HA 0.587 4.926 4.340 -0.001 0.000 0.239 413 L C 0.025 176.756 176.870 -0.232 0.000 1.172 413 L CA -0.846 53.892 54.840 -0.170 0.000 1.126 413 L CB 1.881 43.852 42.059 -0.147 0.000 1.616 413 L HN 0.205 nan 8.230 nan 0.000 0.457 414 T N -2.313 112.102 114.554 -0.232 0.000 2.779 414 T HA 0.504 4.854 4.350 -0.001 0.000 0.280 414 T C -0.823 173.725 174.700 -0.253 0.000 0.987 414 T CA -0.465 61.523 62.100 -0.186 0.000 0.966 414 T CB 0.697 69.527 68.868 -0.063 0.000 0.933 414 T HN 0.383 nan 8.240 nan 0.000 0.442 415 H N 3.185 122.174 119.070 -0.135 0.000 2.562 415 H HA 0.294 4.850 4.556 -0.000 0.000 0.314 415 H C 0.115 175.513 175.328 0.118 0.000 1.079 415 H CA -0.399 55.615 56.048 -0.057 0.000 1.349 415 H CB 0.568 30.315 29.762 -0.025 0.000 1.432 415 H HN 0.645 nan 8.280 nan 0.000 0.479 416 W N 1.766 123.032 121.300 -0.057 0.000 2.363 416 W HA -0.122 4.537 4.660 -0.001 0.000 0.296 416 W C -0.246 176.204 176.519 -0.116 0.000 1.212 416 W CA 0.536 57.734 57.345 -0.245 0.000 1.260 416 W CB -0.488 28.562 29.460 -0.683 0.000 1.131 416 W HN 0.547 nan 8.180 nan 0.000 0.530 417 Y N 1.373 122.049 120.300 0.625 0.000 2.712 417 Y HA 0.372 4.921 4.550 -0.000 0.000 0.328 417 Y C 0.295 176.595 175.900 0.665 0.000 0.995 417 Y CA -1.472 56.994 58.100 0.609 0.000 1.283 417 Y CB -0.229 38.678 38.460 0.746 0.000 1.092 417 Y HN 0.012 nan 8.280 nan 0.000 0.519 418 Q N 0.483 120.633 119.800 0.583 0.000 2.456 418 Q HA 0.949 5.289 4.340 -0.001 0.000 0.283 418 Q C -1.961 174.279 176.000 0.399 0.000 1.084 418 Q CA -1.371 54.745 55.803 0.522 0.000 0.801 418 Q CB 3.399 32.346 28.738 0.348 0.000 1.434 418 Q HN 0.326 nan 8.270 nan 0.000 0.419 419 V N 0.332 120.520 119.914 0.458 0.000 3.108 419 V HA 0.547 4.666 4.120 -0.001 0.000 0.287 419 V C -1.922 174.405 176.094 0.389 0.000 1.436 419 V CA -0.580 61.926 62.300 0.344 0.000 1.001 419 V CB 2.687 34.679 31.823 0.282 0.000 1.141 419 V HN 0.843 nan 8.190 nan 0.000 0.443 420 R N 3.292 123.934 120.500 0.237 0.000 2.562 420 R HA 0.785 5.125 4.340 -0.001 0.000 0.298 420 R C -1.418 175.056 176.300 0.291 0.000 0.961 420 R CA -0.299 55.905 56.100 0.173 0.000 0.881 420 R CB 1.842 31.985 30.300 -0.261 0.000 1.159 420 R HN 0.726 nan 8.270 nan 0.000 0.450 421 C N 4.019 123.553 119.300 0.390 0.000 2.345 421 C HA 0.475 4.935 4.460 -0.001 0.000 0.323 421 C C -0.026 175.062 174.990 0.164 0.000 1.276 421 C CA -0.943 58.250 59.018 0.292 0.000 1.543 421 C CB 0.430 28.362 27.740 0.319 0.000 2.211 421 C HN 0.696 nan 8.230 nan 0.000 0.493 422 L N 2.713 124.043 121.223 0.178 0.000 2.418 422 L HA 0.463 4.802 4.340 -0.001 0.000 0.265 422 L C -0.183 176.641 176.870 -0.076 0.000 1.143 422 L CA -0.158 54.743 54.840 0.101 0.000 0.809 422 L CB 0.365 42.619 42.059 0.325 0.000 1.124 422 L HN 0.481 nan 8.230 nan 0.000 0.456 423 F N 0.525 120.490 119.950 0.024 0.000 2.382 423 F HA 0.152 4.679 4.527 -0.000 0.000 0.331 423 F C 1.534 177.253 175.800 -0.135 0.000 1.121 423 F CA -0.313 57.666 58.000 -0.034 0.000 1.183 423 F CB 0.511 39.459 39.000 -0.087 0.000 1.207 423 F HN 0.498 nan 8.300 nan 0.000 0.555 424 Q N 0.515 120.345 119.800 0.049 0.000 2.124 424 Q HA -0.069 4.271 4.340 -0.001 0.000 0.202 424 Q C -0.086 175.869 176.000 -0.074 0.000 0.977 424 Q CA 1.181 56.852 55.803 -0.219 0.000 0.850 424 Q CB -0.175 28.569 28.738 0.010 0.000 0.901 424 Q HN 0.520 nan 8.270 nan 0.000 0.429 425 S N 1.682 117.400 115.700 0.030 0.000 2.561 425 S HA 0.407 4.877 4.470 -0.001 0.000 0.303 425 S C -2.516 172.020 174.600 -0.106 0.000 1.110 425 S CA -1.273 56.931 58.200 0.007 0.000 1.034 425 S CB 2.284 65.490 63.200 0.009 0.000 1.010 425 S HN 0.013 nan 8.310 nan 0.000 0.482 426 P HA 0.290 nan 4.420 nan 0.000 0.272 426 P C -1.069 176.101 177.300 -0.217 0.000 1.230 426 P CA -0.417 62.512 63.100 -0.286 0.000 0.788 426 P CB 0.620 32.065 31.700 -0.424 0.000 0.949 427 L N 1.940 123.020 121.223 -0.239 0.000 2.329 427 L HA 0.441 4.780 4.340 -0.001 0.000 0.279 427 L C 0.159 176.969 176.870 -0.101 0.000 1.014 427 L CA -1.045 53.690 54.840 -0.175 0.000 0.814 427 L CB 1.191 43.101 42.059 -0.248 0.000 1.257 427 L HN 0.295 nan 8.230 nan 0.000 0.424 428 F N 3.323 123.179 119.950 -0.158 0.000 2.404 428 F HA 0.676 5.203 4.527 -0.001 0.000 0.345 428 F C -0.023 175.719 175.800 -0.097 0.000 1.110 428 F CA -0.529 57.396 58.000 -0.125 0.000 1.130 428 F CB 1.041 39.985 39.000 -0.094 0.000 1.129 428 F HN 0.434 nan 8.300 nan 0.000 0.500 429 A N 6.421 128.681 122.820 -0.934 0.000 2.422 429 A HA 0.565 4.884 4.320 -0.001 0.000 0.302 429 A C -0.986 176.064 177.584 -0.889 0.000 1.041 429 A CA -1.000 50.595 52.037 -0.736 0.000 0.708 429 A CB 1.136 19.925 19.000 -0.351 0.000 1.257 429 A HN 0.773 nan 8.150 nan 0.000 0.414 430 K N 1.118 121.162 120.400 -0.595 0.000 2.154 430 K HA 0.542 4.862 4.320 -0.001 0.000 0.264 430 K C 0.423 176.913 176.600 -0.184 0.000 1.008 430 K CA -0.110 55.984 56.287 -0.321 0.000 0.937 430 K CB 1.306 33.721 32.500 -0.142 0.000 1.002 430 K HN 0.854 nan 8.250 nan 0.000 0.469 431 A N 1.004 123.761 122.820 -0.105 0.000 2.520 431 A HA 0.367 4.687 4.320 -0.001 0.000 0.245 431 A C 1.165 178.719 177.584 -0.050 0.000 1.072 431 A CA 0.930 52.925 52.037 -0.069 0.000 0.761 431 A CB -0.635 18.337 19.000 -0.046 0.000 1.004 431 A HN 0.924 nan 8.150 nan 0.000 0.499 432 G N 2.126 110.907 108.800 -0.032 0.000 2.234 432 G HA2 -0.187 3.772 3.960 -0.001 0.000 0.235 432 G HA3 -0.187 3.772 3.960 -0.001 0.000 0.235 432 G C 0.054 174.952 174.900 -0.004 0.000 0.997 432 G CA 0.315 45.413 45.100 -0.003 0.000 0.623 432 G HN 0.785 nan 8.290 nan 0.000 0.514 433 D N 0.780 121.154 120.400 -0.043 0.000 2.377 433 D HA 0.573 5.212 4.640 -0.001 0.000 0.245 433 D C 0.426 176.693 176.300 -0.055 0.000 1.196 433 D CA 0.683 54.649 54.000 -0.057 0.000 0.962 433 D CB 0.800 41.539 40.800 -0.102 0.000 1.127 433 D HN 0.094 nan 8.370 nan 0.000 0.471 434 T N 1.002 115.512 114.554 -0.074 0.000 2.829 434 T HA 0.411 4.761 4.350 -0.001 0.000 0.280 434 T C -0.525 174.149 174.700 -0.044 0.000 0.999 434 T CA -0.657 61.379 62.100 -0.106 0.000 0.983 434 T CB 1.010 69.769 68.868 -0.182 0.000 0.968 434 T HN 0.073 nan 8.240 nan 0.000 0.446 435 L N 4.186 125.435 121.223 0.043 0.000 2.316 435 L HA 0.634 4.973 4.340 -0.001 0.000 0.280 435 L C -0.234 176.789 176.870 0.255 0.000 1.006 435 L CA -0.333 54.595 54.840 0.148 0.000 0.836 435 L CB 1.019 43.210 42.059 0.221 0.000 1.221 435 L HN 0.868 nan 8.230 nan 0.000 0.418 436 S N 2.968 118.721 115.700 0.088 0.000 2.599 436 S HA 1.033 5.503 4.470 -0.001 0.000 0.294 436 S C -0.203 174.156 174.600 -0.401 0.000 1.094 436 S CA -0.059 58.059 58.200 -0.137 0.000 0.931 436 S CB 2.684 65.769 63.200 -0.190 0.000 1.093 436 S HN 0.978 nan 8.310 nan 0.000 0.488 437 G N -0.210 107.948 108.800 -1.069 0.000 2.404 437 G HA2 0.464 4.423 3.960 -0.001 0.000 0.253 437 G HA3 0.464 4.423 3.960 -0.001 0.000 0.253 437 G C -1.059 173.128 174.900 -1.188 0.000 1.253 437 G CA 0.095 44.659 45.100 -0.893 0.000 0.917 437 G HN 1.339 nan 8.290 nan 0.000 0.480 438 T N -1.592 112.624 114.554 -0.564 0.000 2.956 438 T HA 0.529 4.878 4.350 -0.001 0.000 0.312 438 T C -1.208 173.595 174.700 0.171 0.000 1.151 438 T CA -0.233 61.749 62.100 -0.197 0.000 1.024 438 T CB 1.045 69.829 68.868 -0.139 0.000 1.140 438 T HN 1.032 nan 8.240 nan 0.000 0.473 439 C N 5.153 124.612 119.300 0.266 0.000 2.303 439 C HA 0.671 5.130 4.460 -0.001 0.000 0.326 439 C C -0.148 174.907 174.990 0.108 0.000 1.285 439 C CA -0.831 58.343 59.018 0.260 0.000 1.675 439 C CB -0.473 27.470 27.740 0.338 0.000 2.289 439 C HN 0.765 nan 8.230 nan 0.000 0.512 440 L N 4.241 125.519 121.223 0.093 0.000 2.296 440 L HA 0.534 4.874 4.340 -0.001 0.000 0.286 440 L C -0.550 176.354 176.870 0.058 0.000 1.023 440 L CA -0.342 54.528 54.840 0.050 0.000 0.812 440 L CB 0.987 43.076 42.059 0.050 0.000 1.223 440 L HN 0.519 nan 8.230 nan 0.000 0.421 441 L N 5.244 126.495 121.223 0.046 0.000 2.280 441 L HA 0.529 4.868 4.340 -0.001 0.000 0.287 441 L C -0.445 176.541 176.870 0.194 0.000 1.023 441 L CA 0.029 54.935 54.840 0.110 0.000 0.819 441 L CB 1.628 43.699 42.059 0.021 0.000 1.212 441 L HN 0.519 nan 8.230 nan 0.000 0.420 442 I N 2.820 123.493 120.570 0.171 0.000 2.509 442 I HA 0.563 4.733 4.170 -0.001 0.000 0.293 442 I C 0.191 176.142 176.117 -0.277 0.000 1.020 442 I CA -0.692 60.589 61.300 -0.032 0.000 1.088 442 I CB 1.830 39.769 38.000 -0.102 0.000 1.267 442 I HN 0.670 nan 8.210 nan 0.000 0.430 443 A N 5.560 127.924 122.820 -0.760 0.000 2.511 443 A HA 0.232 4.551 4.320 -0.001 0.000 0.242 443 A C -0.344 176.962 177.584 -0.463 0.000 1.069 443 A CA -0.068 51.366 52.037 -1.005 0.000 0.763 443 A CB -0.242 18.245 19.000 -0.854 0.000 1.001 443 A HN 0.820 nan 8.150 nan 0.000 0.498 444 N N 1.117 119.630 118.700 -0.312 0.000 2.592 444 N HA 0.367 5.107 4.740 -0.001 0.000 0.292 444 N C -0.009 175.455 175.510 -0.076 0.000 1.260 444 N CA -0.861 52.110 53.050 -0.131 0.000 0.910 444 N CB 0.585 39.029 38.487 -0.072 0.000 1.257 444 N HN 0.415 nan 8.380 nan 0.000 0.569 445 K N -0.759 119.622 120.400 -0.031 0.000 2.442 445 K HA 0.059 4.379 4.320 -0.001 0.000 0.198 445 K C 0.372 176.963 176.600 -0.014 0.000 1.042 445 K CA 0.902 57.181 56.287 -0.012 0.000 0.958 445 K CB -0.017 32.483 32.500 -0.001 0.000 0.766 445 K HN 0.382 nan 8.250 nan 0.000 0.474 446 R N 0.227 120.715 120.500 -0.020 0.000 2.633 446 R HA 0.130 4.469 4.340 -0.001 0.000 0.348 446 R C -0.383 175.909 176.300 -0.014 0.000 1.100 446 R CA -0.061 56.032 56.100 -0.011 0.000 1.068 446 R CB 0.472 30.772 30.300 -0.001 0.000 1.351 446 R HN 0.069 nan 8.270 nan 0.000 0.575 447 Q N -0.733 119.053 119.800 -0.023 0.000 2.460 447 Q HA -0.211 4.128 4.340 -0.001 0.000 0.248 447 Q C -0.156 175.855 176.000 0.017 0.000 0.847 447 Q CA 1.369 57.165 55.803 -0.010 0.000 1.214 447 Q CB -1.303 27.434 28.738 -0.002 0.000 1.523 447 Q HN 0.592 nan 8.270 nan 0.000 0.602 448 S N -2.382 113.321 115.700 0.005 0.000 3.605 448 S HA 0.778 5.248 4.470 -0.001 0.000 0.301 448 S C -0.878 173.694 174.600 -0.046 0.000 1.083 448 S CA -0.911 57.350 58.200 0.103 0.000 1.109 448 S CB 1.037 64.346 63.200 0.181 0.000 1.364 448 S HN 0.138 nan 8.310 nan 0.000 0.758 449 Y N 0.978 121.316 120.300 0.063 0.000 2.446 449 Y HA 0.563 5.113 4.550 -0.001 0.000 0.345 449 Y C -0.653 175.264 175.900 0.028 0.000 0.984 449 Y CA -0.697 57.420 58.100 0.028 0.000 1.058 449 Y CB 1.364 39.847 38.460 0.038 0.000 1.220 449 Y HN 0.528 nan 8.280 nan 0.000 0.455 450 D N 3.073 123.544 120.400 0.119 0.000 2.264 450 D HA 0.412 5.052 4.640 -0.001 0.000 0.249 450 D C -0.424 175.943 176.300 0.113 0.000 1.070 450 D CA -0.010 54.048 54.000 0.097 0.000 0.912 450 D CB 1.308 42.139 40.800 0.052 0.000 1.193 450 D HN 0.327 nan 8.370 nan 0.000 0.427 451 I N 0.688 121.309 120.570 0.085 0.000 2.362 451 I HA 0.191 4.361 4.170 -0.001 0.000 0.289 451 I C 0.174 176.347 176.117 0.093 0.000 0.994 451 I CA -0.676 60.660 61.300 0.060 0.000 1.158 451 I CB 1.618 39.602 38.000 -0.027 0.000 1.315 451 I HN 0.055 nan 8.210 nan 0.000 0.451 452 S N 7.956 123.720 115.700 0.106 0.000 2.429 452 S HA 0.641 5.111 4.470 -0.001 0.000 0.302 452 S C -0.404 174.309 174.600 0.189 0.000 1.115 452 S CA -0.675 57.604 58.200 0.131 0.000 1.095 452 S CB 0.432 63.693 63.200 0.103 0.000 0.987 452 S HN 0.566 nan 8.310 nan 0.000 0.474 453 I N 2.843 123.559 120.570 0.244 0.000 2.436 453 I HA 0.773 4.943 4.170 -0.001 0.000 0.289 453 I C -1.385 174.960 176.117 0.380 0.000 1.010 453 I CA -0.922 60.596 61.300 0.364 0.000 1.098 453 I CB 1.819 40.066 38.000 0.412 0.000 1.266 453 I HN 0.241 nan 8.210 nan 0.000 0.434 454 V N 5.454 125.565 119.914 0.329 0.000 2.604 454 V HA 0.927 5.046 4.120 -0.001 0.000 0.305 454 V C 0.167 176.377 176.094 0.194 0.000 1.043 454 V CA -0.324 62.095 62.300 0.198 0.000 0.888 454 V CB 1.473 33.337 31.823 0.069 0.000 0.995 454 V HN 1.020 nan 8.190 nan 0.000 0.429 455 A N 4.055 126.903 122.820 0.047 0.000 2.549 455 A HA 0.878 5.198 4.320 -0.001 0.000 0.297 455 A C -1.151 176.358 177.584 -0.126 0.000 1.061 455 A CA -0.589 51.458 52.037 0.017 0.000 0.690 455 A CB 2.276 21.291 19.000 0.026 0.000 1.287 455 A HN 0.715 nan 8.150 nan 0.000 0.402 456 Q N 0.661 120.418 119.800 -0.072 0.000 2.315 456 Q HA 0.549 4.889 4.340 -0.001 0.000 0.273 456 Q C -1.786 174.176 176.000 -0.064 0.000 1.053 456 Q CA -0.646 55.103 55.803 -0.090 0.000 0.817 456 Q CB 2.655 31.342 28.738 -0.086 0.000 1.326 456 Q HN 0.604 nan 8.270 nan 0.000 0.423 457 V N 4.066 123.934 119.914 -0.077 0.000 2.368 457 V HA 0.046 4.165 4.120 -0.001 0.000 0.266 457 V C 0.281 176.341 176.094 -0.058 0.000 1.045 457 V CA -0.157 62.103 62.300 -0.068 0.000 0.899 457 V CB 1.090 32.864 31.823 -0.083 0.000 1.006 457 V HN 0.827 nan 8.190 nan 0.000 0.470 458 D N 3.165 123.531 120.400 -0.056 0.000 2.123 458 D HA -0.180 4.459 4.640 -0.001 0.000 0.196 458 D C 1.879 178.155 176.300 -0.040 0.000 0.992 458 D CA 1.396 55.364 54.000 -0.052 0.000 0.833 458 D CB 0.115 40.880 40.800 -0.058 0.000 0.954 458 D HN 0.603 nan 8.370 nan 0.000 0.455 459 Q N -0.933 118.845 119.800 -0.038 0.000 2.436 459 Q HA 0.036 4.375 4.340 -0.001 0.000 0.209 459 Q C 1.531 177.521 176.000 -0.016 0.000 0.965 459 Q CA 0.938 56.726 55.803 -0.024 0.000 0.910 459 Q CB 0.227 28.951 28.738 -0.023 0.000 0.980 459 Q HN 0.135 nan 8.270 nan 0.000 0.491 460 T N -3.228 111.314 114.554 -0.019 0.000 3.028 460 T HA 0.314 4.664 4.350 -0.001 0.000 0.262 460 T C 1.005 175.696 174.700 -0.015 0.000 0.916 460 T CA 0.563 62.659 62.100 -0.007 0.000 0.873 460 T CB 0.391 69.265 68.868 0.010 0.000 1.232 460 T HN 0.317 nan 8.240 nan 0.000 0.529 461 G N 1.576 110.359 108.800 -0.028 0.000 2.205 461 G HA2 -0.254 3.706 3.960 -0.001 0.000 0.261 461 G HA3 -0.254 3.706 3.960 -0.001 0.000 0.261 461 G C 0.298 175.174 174.900 -0.041 0.000 0.980 461 G CA 0.437 45.517 45.100 -0.033 0.000 0.632 461 G HN 0.603 nan 8.290 nan 0.000 0.533 462 S N 0.312 115.987 115.700 -0.042 0.000 2.560 462 S HA 0.493 4.963 4.470 -0.001 0.000 0.284 462 S C 0.218 174.764 174.600 -0.090 0.000 1.327 462 S CA 0.515 58.682 58.200 -0.055 0.000 1.055 462 S CB 1.503 64.678 63.200 -0.043 0.000 0.868 462 S HN 0.560 nan 8.310 nan 0.000 0.506 463 K N 1.112 121.451 120.400 -0.102 0.000 2.513 463 K HA 0.546 4.865 4.320 -0.001 0.000 0.251 463 K C -1.032 175.475 176.600 -0.156 0.000 0.939 463 K CA -0.283 55.929 56.287 -0.124 0.000 0.793 463 K CB 1.774 34.227 32.500 -0.077 0.000 1.241 463 K HN 0.561 nan 8.250 nan 0.000 0.431 464 S N 1.136 116.686 115.700 -0.249 0.000 2.651 464 S HA 0.809 5.279 4.470 -0.001 0.000 0.279 464 S C -1.754 172.738 174.600 -0.179 0.000 1.148 464 S CA -0.379 57.670 58.200 -0.252 0.000 0.837 464 S CB 1.531 64.460 63.200 -0.451 0.000 1.138 464 S HN 0.735 nan 8.310 nan 0.000 0.478 465 S N 1.979 117.702 115.700 0.038 0.000 2.611 465 S HA 0.765 5.235 4.470 -0.001 0.000 0.268 465 S C -1.511 173.270 174.600 0.301 0.000 1.156 465 S CA -0.781 57.554 58.200 0.225 0.000 0.817 465 S CB 1.671 64.951 63.200 0.133 0.000 1.122 465 S HN 0.763 nan 8.310 nan 0.000 0.466 466 N N -0.741 118.137 118.700 0.296 0.000 2.823 466 N HA 0.693 5.432 4.740 -0.001 0.000 0.251 466 N C -2.432 173.185 175.510 0.178 0.000 1.392 466 N CA -0.544 52.637 53.050 0.218 0.000 0.864 466 N CB 1.786 40.403 38.487 0.216 0.000 1.481 466 N HN 0.924 nan 8.380 nan 0.000 0.508 467 L N 1.856 123.167 121.223 0.147 0.000 2.441 467 L HA 0.691 5.031 4.340 -0.001 0.000 0.270 467 L C -1.990 174.950 176.870 0.117 0.000 0.973 467 L CA -0.359 54.554 54.840 0.122 0.000 0.842 467 L CB 1.057 43.175 42.059 0.099 0.000 1.239 467 L HN 0.494 nan 8.230 nan 0.000 0.406 468 L N 3.651 124.941 121.223 0.112 0.000 2.354 468 L HA 0.671 5.010 4.340 -0.001 0.000 0.264 468 L C -0.682 176.248 176.870 0.100 0.000 1.008 468 L CA -0.534 54.376 54.840 0.115 0.000 0.819 468 L CB 1.852 43.989 42.059 0.129 0.000 1.339 468 L HN 0.481 nan 8.230 nan 0.000 0.420 469 D N 0.990 121.452 120.400 0.102 0.000 2.193 469 D HA 0.361 5.001 4.640 -0.001 0.000 0.244 469 D C 0.249 176.612 176.300 0.106 0.000 1.064 469 D CA -0.244 53.813 54.000 0.096 0.000 0.845 469 D CB 1.762 42.611 40.800 0.083 0.000 1.148 469 D HN 0.472 nan 8.370 nan 0.000 0.464 470 L N 3.486 124.775 121.223 0.110 0.000 2.612 470 L HA 0.124 4.464 4.340 -0.001 0.000 0.230 470 L C 2.216 179.153 176.870 0.111 0.000 1.140 470 L CA -0.035 54.860 54.840 0.091 0.000 0.896 470 L CB -0.016 42.094 42.059 0.086 0.000 1.065 470 L HN 0.363 nan 8.230 nan 0.000 0.447 471 K N 0.844 121.313 120.400 0.116 0.000 2.026 471 K HA -0.082 4.237 4.320 -0.001 0.000 0.208 471 K C 0.460 177.168 176.600 0.180 0.000 1.048 471 K CA 1.047 57.404 56.287 0.116 0.000 0.929 471 K CB 0.259 32.799 32.500 0.068 0.000 0.713 471 K HN 0.269 nan 8.250 nan 0.000 0.439 472 N N 1.505 120.281 118.700 0.126 0.000 2.918 472 N HA 0.251 4.991 4.740 -0.001 0.000 0.270 472 N C -2.747 172.736 175.510 -0.045 0.000 1.536 472 N CA -1.173 51.915 53.050 0.063 0.000 0.877 472 N CB 1.643 40.111 38.487 -0.032 0.000 1.190 472 N HN 0.080 nan 8.380 nan 0.000 0.492 473 P HA 0.181 nan 4.420 nan 0.000 0.270 473 P C -0.514 176.743 177.300 -0.073 0.000 1.223 473 P CA 0.122 63.220 63.100 -0.004 0.000 0.785 473 P CB 0.566 32.173 31.700 -0.154 0.000 0.923 474 F N 0.293 120.366 119.950 0.205 0.000 2.450 474 F HA 0.421 4.948 4.527 -0.001 0.000 0.332 474 F C 0.292 176.259 175.800 0.279 0.000 1.093 474 F CA -0.520 57.653 58.000 0.288 0.000 1.003 474 F CB 0.811 40.025 39.000 0.356 0.000 1.151 474 F HN 0.159 nan 8.300 nan 0.000 0.474 475 F N 4.250 124.395 119.950 0.324 0.000 2.411 475 F HA 0.444 4.971 4.527 -0.001 0.000 0.350 475 F C 0.066 175.896 175.800 0.050 0.000 1.114 475 F CA -0.792 57.303 58.000 0.159 0.000 1.135 475 F CB 0.556 39.563 39.000 0.010 0.000 1.120 475 F HN 0.383 nan 8.300 nan 0.000 0.495 476 R N 6.456 126.507 120.500 -0.748 0.000 2.198 476 R HA 0.208 4.548 4.340 -0.001 0.000 0.339 476 R C -1.812 173.867 176.300 -1.035 0.000 1.020 476 R CA -0.550 55.008 56.100 -0.903 0.000 0.864 476 R CB 0.355 30.193 30.300 -0.770 0.000 1.105 476 R HN 0.774 nan 8.270 nan 0.000 0.463 477 Y N 4.288 124.125 120.300 -0.772 0.000 2.328 477 Y HA 0.254 4.803 4.550 -0.001 0.000 0.337 477 Y C -0.088 175.680 175.900 -0.220 0.000 1.008 477 Y CA -0.210 57.633 58.100 -0.427 0.000 1.129 477 Y CB 1.212 39.712 38.460 0.067 0.000 1.185 477 Y HN 0.710 nan 8.280 nan 0.000 0.476 478 T N 0.000 114.182 114.554 -0.620 0.000 3.816 478 T HA 0.000 4.350 4.350 -0.001 0.000 0.228 478 T CA 0.000 61.848 62.100 -0.420 0.000 1.349 478 T CB 0.000 68.694 68.868 -0.290 0.000 0.612 478 T HN 0.000 nan 8.240 nan 0.000 0.658