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 1zkl_1_A DATA FIRST_RESID 139 DATA SEQUENCE DYNGQAKCML EKVGNWNFDI FLFDRLTNGN SLVSLTFHLF SLHGLIEYFH DATA SEQUENCE LDMMKLRRFL VMIQEDYHSQ NPYHNAVHAA DVTQAMHCYL KEPKLANSVT DATA SEQUENCE PWDILLSLIA AATHDLDHPG VNQPFLIKTN HYLATLYKNT SVLENHHWRS DATA SEQUENCE AVGLLRESGL FSHLPLESRQ QMETQIGALI LATDISRQNE YLSLFRSHLD DATA SEQUENCE RGDLCLEDTR HRHLVLQMAL KCADICNPCR TWELSKQWSE KVTEEFFHQG DATA SEQUENCE DIEKKYHLGV SPLCDRHTES IANIQIGFMT YLVEPLFTEW ARFSNTRLSQ DATA SEQUENCE TMLGHVGLNK ASWKGLQ 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 139 D HA 0.000 nan 4.640 nan 0.000 0.175 139 D C 0.000 176.224 176.300 -0.126 0.000 2.045 139 D CA 0.000 53.936 54.000 -0.107 0.000 0.868 139 D CB 0.000 40.655 40.800 -0.242 0.000 0.688 140 Y N 2.341 122.619 120.300 -0.036 0.000 2.333 140 Y HA -0.027 4.523 4.550 -0.000 0.000 0.290 140 Y C 2.149 178.018 175.900 -0.050 0.000 1.144 140 Y CA 1.299 59.371 58.100 -0.046 0.000 1.228 140 Y CB -0.448 37.975 38.460 -0.061 0.000 0.985 140 Y HN 0.154 nan 8.280 nan 0.000 0.542 141 N N 0.618 119.385 118.700 0.111 0.000 2.188 141 N HA -0.114 4.624 4.740 -0.003 0.000 0.184 141 N C 2.086 177.617 175.510 0.034 0.000 1.018 141 N CA 1.276 54.351 53.050 0.041 0.000 0.858 141 N CB -0.412 38.090 38.487 0.025 0.000 0.989 141 N HN 0.443 nan 8.380 nan 0.000 0.426 142 G N 0.316 109.128 108.800 0.020 0.000 2.421 142 G HA2 -0.217 3.741 3.960 -0.003 0.000 0.217 142 G HA3 -0.217 3.741 3.960 -0.003 0.000 0.217 142 G C 1.423 176.335 174.900 0.021 0.000 1.143 142 G CA 0.318 45.427 45.100 0.014 0.000 0.784 142 G HN 0.430 nan 8.290 nan 0.000 0.541 143 Q N -0.072 119.735 119.800 0.012 0.000 2.230 143 Q HA 0.095 4.433 4.340 -0.003 0.000 0.202 143 Q C 2.731 178.776 176.000 0.075 0.000 0.963 143 Q CA 1.018 56.833 55.803 0.021 0.000 0.866 143 Q CB -0.161 28.575 28.738 -0.004 0.000 0.931 143 Q HN 0.436 nan 8.270 nan 0.000 0.452 144 A N 0.974 123.852 122.820 0.097 0.000 1.898 144 A HA -0.161 4.157 4.320 -0.003 0.000 0.216 144 A C 1.901 179.640 177.584 0.258 0.000 1.181 144 A CA 1.269 53.428 52.037 0.204 0.000 0.620 144 A CB -0.241 18.798 19.000 0.064 0.000 0.819 144 A HN 0.240 nan 8.150 nan 0.000 0.442 145 K N -0.632 119.853 120.400 0.141 0.000 2.032 145 K HA -0.178 4.140 4.320 -0.003 0.000 0.209 145 K C 2.091 178.732 176.600 0.069 0.000 1.048 145 K CA 1.583 57.930 56.287 0.100 0.000 0.927 145 K CB -0.518 32.026 32.500 0.073 0.000 0.712 145 K HN 0.567 nan 8.250 nan 0.000 0.441 146 C N 0.887 120.227 119.300 0.067 0.000 2.413 146 C HA -0.108 4.350 4.460 -0.003 0.000 0.277 146 C C 2.652 177.676 174.990 0.056 0.000 1.265 146 C CA 0.731 59.779 59.018 0.050 0.000 1.752 146 C CB -0.662 27.100 27.740 0.037 0.000 1.998 146 C HN 0.488 nan 8.230 nan 0.000 0.489 147 M N 0.105 119.755 119.600 0.085 0.000 2.159 147 M HA -0.145 4.333 4.480 -0.003 0.000 0.263 147 M C 1.993 178.375 176.300 0.136 0.000 1.063 147 M CA 1.693 57.049 55.300 0.093 0.000 1.110 147 M CB -0.487 32.171 32.600 0.097 0.000 1.374 147 M HN 0.381 nan 8.290 nan 0.000 0.411 148 L N -0.201 121.019 121.223 -0.006 0.000 2.353 148 L HA -0.175 4.164 4.340 -0.003 0.000 0.220 148 L C 1.982 178.745 176.870 -0.178 0.000 1.133 148 L CA 0.877 55.551 54.840 -0.277 0.000 0.798 148 L CB -0.579 41.107 42.059 -0.623 0.000 0.922 148 L HN 0.369 nan 8.230 nan 0.000 0.445 149 E N 0.302 120.487 120.200 -0.024 0.000 2.268 149 E HA -0.149 4.199 4.350 -0.003 0.000 0.195 149 E C 0.978 177.613 176.600 0.059 0.000 0.995 149 E CA 0.743 57.165 56.400 0.037 0.000 0.836 149 E CB 0.148 29.878 29.700 0.050 0.000 0.763 149 E HN 0.422 nan 8.360 nan 0.000 0.491 150 K N 0.661 121.109 120.400 0.080 0.000 2.726 150 K HA 0.121 4.439 4.320 -0.003 0.000 0.209 150 K C 0.934 177.608 176.600 0.124 0.000 1.082 150 K CA -0.116 56.245 56.287 0.124 0.000 1.081 150 K CB 1.152 33.743 32.500 0.151 0.000 0.830 150 K HN -0.089 nan 8.250 nan 0.000 0.470 151 V N 0.438 120.314 119.914 -0.062 0.000 2.867 151 V HA -0.097 4.022 4.120 -0.003 0.000 0.260 151 V C 1.480 177.499 176.094 -0.126 0.000 1.099 151 V CA 2.021 64.076 62.300 -0.409 0.000 1.122 151 V CB -0.097 31.440 31.823 -0.476 0.000 0.708 151 V HN 0.526 nan 8.190 nan 0.000 0.490 152 G N -0.374 108.482 108.800 0.094 0.000 3.042 152 G HA2 0.056 4.014 3.960 -0.003 0.000 0.212 152 G HA3 0.056 4.014 3.960 -0.003 0.000 0.212 152 G C 0.493 175.489 174.900 0.160 0.000 1.166 152 G CA -0.360 44.847 45.100 0.179 0.000 0.767 152 G HN 0.585 nan 8.290 nan 0.000 0.546 153 N N 0.172 118.972 118.700 0.167 0.000 2.499 153 N HA 0.051 4.790 4.740 -0.003 0.000 0.281 153 N C 0.293 175.969 175.510 0.277 0.000 1.098 153 N CA -0.778 52.404 53.050 0.221 0.000 0.979 153 N CB 1.180 39.788 38.487 0.200 0.000 1.121 153 N HN 0.261 nan 8.380 nan 0.000 0.466 154 W N 3.127 124.497 121.300 0.116 0.000 2.468 154 W HA -0.044 4.614 4.660 -0.003 0.000 0.262 154 W C 0.240 176.841 176.519 0.137 0.000 1.241 154 W CA 0.682 58.100 57.345 0.121 0.000 1.232 154 W CB 0.238 29.786 29.460 0.146 0.000 1.124 154 W HN 0.592 nan 8.180 nan 0.000 0.597 155 N N 0.580 119.359 118.700 0.132 0.000 2.268 155 N HA -0.047 4.691 4.740 -0.003 0.000 0.204 155 N C -0.150 175.372 175.510 0.019 0.000 1.124 155 N CA -0.025 53.042 53.050 0.029 0.000 0.838 155 N CB -0.630 37.914 38.487 0.095 0.000 0.994 155 N HN -0.048 nan 8.380 nan 0.000 0.489 156 F N 2.170 122.055 119.950 -0.109 0.000 2.629 156 F HA -0.089 4.436 4.527 -0.003 0.000 0.377 156 F C 0.739 176.460 175.800 -0.131 0.000 1.101 156 F CA -0.008 57.922 58.000 -0.118 0.000 1.301 156 F CB 0.557 39.465 39.000 -0.153 0.000 1.062 156 F HN -0.089 nan 8.300 nan 0.000 0.583 157 D N 6.427 126.429 120.400 -0.663 0.000 2.485 157 D HA 0.083 4.721 4.640 -0.003 0.000 0.221 157 D C 0.890 176.900 176.300 -0.484 0.000 1.112 157 D CA -0.234 53.520 54.000 -0.411 0.000 0.911 157 D CB 0.309 40.949 40.800 -0.267 0.000 1.019 157 D HN 0.584 nan 8.370 nan 0.000 0.516 158 I N 3.381 123.784 120.570 -0.277 0.000 2.361 158 I HA -0.138 4.030 4.170 -0.003 0.000 0.251 158 I C 1.328 177.337 176.117 -0.180 0.000 1.133 158 I CA 1.183 62.412 61.300 -0.118 0.000 1.413 158 I CB -0.159 37.793 38.000 -0.079 0.000 1.073 158 I HN 0.258 nan 8.210 nan 0.000 0.424 159 F N -0.452 119.428 119.950 -0.117 0.000 2.102 159 F HA -0.189 4.336 4.527 -0.003 0.000 0.298 159 F C 2.244 177.968 175.800 -0.126 0.000 1.105 159 F CA 1.460 59.356 58.000 -0.173 0.000 1.239 159 F CB -1.242 37.586 39.000 -0.287 0.000 0.991 159 F HN 0.104 nan 8.300 nan 0.000 0.474 160 L N -0.770 120.483 121.223 0.049 0.000 2.056 160 L HA -0.177 4.161 4.340 -0.003 0.000 0.207 160 L C 2.181 179.055 176.870 0.007 0.000 1.078 160 L CA 1.545 56.382 54.840 -0.005 0.000 0.749 160 L CB -1.172 40.857 42.059 -0.051 0.000 0.901 160 L HN 0.113 nan 8.230 nan 0.000 0.433 161 F N 0.653 120.505 119.950 -0.164 0.000 2.126 161 F HA -0.230 4.294 4.527 -0.004 0.000 0.299 161 F C 2.225 177.998 175.800 -0.044 0.000 1.096 161 F CA 2.051 59.988 58.000 -0.105 0.000 1.255 161 F CB -0.487 38.469 39.000 -0.073 0.000 0.997 161 F HN 0.340 nan 8.300 nan 0.000 0.479 162 D N -0.735 119.633 120.400 -0.053 0.000 2.178 162 D HA -0.114 4.524 4.640 -0.003 0.000 0.202 162 D C 2.332 178.539 176.300 -0.154 0.000 0.974 162 D CA 1.050 54.971 54.000 -0.132 0.000 0.841 162 D CB 0.004 40.782 40.800 -0.036 0.000 0.953 162 D HN 0.191 nan 8.370 nan 0.000 0.478 163 R N -0.261 120.176 120.500 -0.104 0.000 2.066 163 R HA -0.029 4.309 4.340 -0.003 0.000 0.232 163 R C 2.458 178.667 176.300 -0.151 0.000 1.131 163 R CA 0.815 56.849 56.100 -0.111 0.000 0.955 163 R CB -0.392 29.863 30.300 -0.074 0.000 0.851 163 R HN 0.294 nan 8.270 nan 0.000 0.432 164 L N 0.501 121.640 121.223 -0.140 0.000 2.131 164 L HA -0.122 4.217 4.340 -0.003 0.000 0.210 164 L C 2.159 178.914 176.870 -0.191 0.000 1.092 164 L CA 1.549 56.321 54.840 -0.112 0.000 0.759 164 L CB -0.614 41.414 42.059 -0.052 0.000 0.903 164 L HN 0.351 nan 8.230 nan 0.000 0.435 165 T N -4.443 109.922 114.554 -0.316 0.000 3.188 165 T HA 0.119 4.468 4.350 -0.003 0.000 0.250 165 T C 0.559 175.128 174.700 -0.218 0.000 1.077 165 T CA -0.146 61.767 62.100 -0.312 0.000 0.967 165 T CB -0.600 67.971 68.868 -0.494 0.000 1.006 165 T HN 0.410 nan 8.240 nan 0.000 0.552 166 N N 1.128 119.711 118.700 -0.194 0.000 2.727 166 N HA -0.165 4.573 4.740 -0.003 0.000 0.249 166 N C 0.816 176.249 175.510 -0.128 0.000 1.048 166 N CA 0.360 53.316 53.050 -0.156 0.000 0.714 166 N CB -1.487 36.915 38.487 -0.142 0.000 0.959 166 N HN 0.851 nan 8.380 nan 0.000 0.544 167 G N -0.289 108.432 108.800 -0.133 0.000 2.137 167 G HA2 -0.355 3.603 3.960 -0.003 0.000 0.237 167 G HA3 -0.355 3.603 3.960 -0.003 0.000 0.237 167 G C 0.156 174.998 174.900 -0.096 0.000 1.002 167 G CA 0.296 45.337 45.100 -0.099 0.000 0.702 167 G HN 0.648 nan 8.290 nan 0.000 0.515 168 N N 0.330 118.949 118.700 -0.135 0.000 2.273 168 N HA 0.131 4.869 4.740 -0.003 0.000 0.231 168 N C 2.235 177.688 175.510 -0.095 0.000 1.134 168 N CA 0.745 53.729 53.050 -0.110 0.000 0.856 168 N CB 0.090 38.503 38.487 -0.124 0.000 1.068 168 N HN 0.508 nan 8.380 nan 0.000 0.510 169 S N 0.415 116.065 115.700 -0.084 0.000 2.359 169 S HA -0.186 4.282 4.470 -0.003 0.000 0.224 169 S C 1.918 176.624 174.600 0.178 0.000 1.035 169 S CA 0.625 58.880 58.200 0.092 0.000 1.018 169 S CB -0.420 62.883 63.200 0.171 0.000 0.876 169 S HN 0.291 nan 8.310 nan 0.000 0.448 170 L N 1.718 122.968 121.223 0.045 0.000 2.017 170 L HA 0.018 4.356 4.340 -0.003 0.000 0.208 170 L C 2.552 179.453 176.870 0.050 0.000 1.073 170 L CA 1.506 56.354 54.840 0.014 0.000 0.745 170 L CB -0.760 41.255 42.059 -0.075 0.000 0.894 170 L HN 0.267 nan 8.230 nan 0.000 0.432 171 V N -1.364 118.573 119.914 0.037 0.000 2.270 171 V HA -0.262 3.857 4.120 -0.003 0.000 0.245 171 V C 2.710 178.880 176.094 0.126 0.000 1.043 171 V CA 1.853 64.184 62.300 0.051 0.000 1.014 171 V CB -0.673 31.152 31.823 0.003 0.000 0.645 171 V HN 0.611 nan 8.190 nan 0.000 0.447 172 S N -0.467 115.314 115.700 0.135 0.000 2.356 172 S HA -0.189 4.279 4.470 -0.003 0.000 0.223 172 S C 1.986 176.789 174.600 0.337 0.000 1.032 172 S CA 2.112 60.444 58.200 0.221 0.000 1.005 172 S CB -0.338 62.984 63.200 0.202 0.000 0.867 172 S HN 0.468 nan 8.310 nan 0.000 0.449 173 L N 0.841 122.271 121.223 0.345 0.000 2.027 173 L HA -0.054 4.284 4.340 -0.003 0.000 0.206 173 L C 2.443 179.406 176.870 0.154 0.000 1.074 173 L CA 2.069 57.002 54.840 0.154 0.000 0.745 173 L CB -0.857 41.216 42.059 0.022 0.000 0.898 173 L HN 0.294 nan 8.230 nan 0.000 0.433 174 T N -0.537 114.110 114.554 0.154 0.000 2.821 174 T HA -0.212 4.136 4.350 -0.003 0.000 0.267 174 T C 1.562 176.392 174.700 0.217 0.000 1.046 174 T CA 1.750 63.952 62.100 0.170 0.000 1.139 174 T CB -0.491 68.439 68.868 0.102 0.000 0.871 174 T HN 0.367 nan 8.240 nan 0.000 0.454 175 F N 1.404 121.384 119.950 0.051 0.000 2.134 175 F HA -0.167 4.359 4.527 -0.003 0.000 0.299 175 F C 2.557 178.448 175.800 0.150 0.000 1.097 175 F CA 1.552 59.571 58.000 0.033 0.000 1.264 175 F CB -0.239 38.775 39.000 0.023 0.000 1.001 175 F HN 0.280 nan 8.300 nan 0.000 0.479 176 H N 0.498 119.759 119.070 0.320 0.000 2.353 176 H HA -0.149 4.405 4.556 -0.003 0.000 0.300 176 H C 2.198 177.581 175.328 0.092 0.000 1.090 176 H CA 2.091 58.256 56.048 0.195 0.000 1.327 176 H CB -0.340 29.488 29.762 0.109 0.000 1.383 176 H HN 0.340 nan 8.280 nan 0.000 0.508 177 L N -0.390 120.901 121.223 0.113 0.000 2.141 177 L HA -0.163 4.175 4.340 -0.003 0.000 0.209 177 L C 2.545 179.520 176.870 0.176 0.000 1.094 177 L CA 0.662 55.538 54.840 0.059 0.000 0.763 177 L CB -0.525 41.594 42.059 0.099 0.000 0.908 177 L HN 0.151 nan 8.230 nan 0.000 0.437 178 F N -0.265 119.661 119.950 -0.040 0.000 2.171 178 F HA -0.231 4.294 4.527 -0.003 0.000 0.300 178 F C 2.956 178.707 175.800 -0.080 0.000 1.090 178 F CA 1.666 59.639 58.000 -0.045 0.000 1.293 178 F CB -0.616 38.279 39.000 -0.174 0.000 1.013 178 F HN -0.002 nan 8.300 nan 0.000 0.486 179 S N -0.219 115.484 115.700 0.004 0.000 2.357 179 S HA -0.140 4.328 4.470 -0.003 0.000 0.221 179 S C 2.118 176.645 174.600 -0.121 0.000 1.031 179 S CA 0.849 59.007 58.200 -0.071 0.000 0.982 179 S CB -0.583 62.573 63.200 -0.074 0.000 0.853 179 S HN 0.238 nan 8.310 nan 0.000 0.458 180 L N 1.852 122.929 121.223 -0.242 0.000 2.079 180 L HA -0.062 4.276 4.340 -0.003 0.000 0.210 180 L C 1.893 178.626 176.870 -0.228 0.000 1.081 180 L CA 1.984 56.647 54.840 -0.294 0.000 0.752 180 L CB -0.753 41.044 42.059 -0.436 0.000 0.896 180 L HN 0.458 nan 8.230 nan 0.000 0.433 181 H N -0.612 118.439 119.070 -0.032 0.000 2.533 181 H HA 0.244 4.798 4.556 -0.002 0.000 0.271 181 H C 1.463 176.829 175.328 0.063 0.000 1.000 181 H CA 0.623 56.694 56.048 0.037 0.000 1.149 181 H CB -0.122 29.659 29.762 0.031 0.000 1.375 181 H HN 0.477 nan 8.280 nan 0.000 0.582 182 G N 1.406 110.230 108.800 0.040 0.000 2.179 182 G HA2 -0.298 3.660 3.960 -0.003 0.000 0.257 182 G HA3 -0.298 3.660 3.960 -0.003 0.000 0.257 182 G C 1.267 176.155 174.900 -0.019 0.000 1.010 182 G CA 0.572 45.602 45.100 -0.116 0.000 0.736 182 G HN 0.428 nan 8.290 nan 0.000 0.513 183 L N -0.634 120.686 121.223 0.162 0.000 2.141 183 L HA 0.035 4.373 4.340 -0.003 0.000 0.209 183 L C 2.947 180.011 176.870 0.324 0.000 1.094 183 L CA 1.244 56.263 54.840 0.298 0.000 0.763 183 L CB -0.448 41.625 42.059 0.024 0.000 0.908 183 L HN 0.408 nan 8.230 nan 0.000 0.437 184 I N -0.006 120.683 120.570 0.199 0.000 2.226 184 I HA -0.266 3.902 4.170 -0.003 0.000 0.245 184 I C 2.399 178.613 176.117 0.163 0.000 1.100 184 I CA 1.468 62.876 61.300 0.180 0.000 1.374 184 I CB -0.223 37.816 38.000 0.066 0.000 1.057 184 I HN 0.294 nan 8.210 nan 0.000 0.413 185 E N -0.071 120.167 120.200 0.063 0.000 2.076 185 E HA -0.170 4.178 4.350 -0.003 0.000 0.190 185 E C 2.201 178.839 176.600 0.063 0.000 0.979 185 E CA 1.029 57.453 56.400 0.040 0.000 0.807 185 E CB -0.181 29.455 29.700 -0.107 0.000 0.761 185 E HN 0.501 nan 8.360 nan 0.000 0.454 186 Y N -0.624 119.639 120.300 -0.062 0.000 2.165 186 Y HA -0.205 4.344 4.550 -0.002 0.000 0.286 186 Y C 1.371 176.900 175.900 -0.619 0.000 1.155 186 Y CA 0.473 58.365 58.100 -0.346 0.000 1.164 186 Y CB 0.093 38.275 38.460 -0.464 0.000 0.978 186 Y HN 0.030 nan 8.280 nan 0.000 0.513 187 F N -1.522 118.527 119.950 0.165 0.000 2.647 187 F HA 0.201 4.726 4.527 -0.003 0.000 0.300 187 F C -0.081 175.852 175.800 0.221 0.000 1.106 187 F CA -0.484 57.594 58.000 0.130 0.000 1.313 187 F CB -0.410 38.781 39.000 0.317 0.000 1.007 187 F HN 0.050 nan 8.300 nan 0.000 0.536 188 H N -0.024 119.233 119.070 0.311 0.000 2.626 188 H HA -0.176 4.378 4.556 -0.003 0.000 0.317 188 H C 0.076 175.434 175.328 0.051 0.000 1.140 188 H CA 0.028 56.166 56.048 0.150 0.000 1.134 188 H CB -2.000 27.828 29.762 0.111 0.000 1.486 188 H HN 0.272 nan 8.280 nan 0.000 0.417 189 L N 0.610 121.976 121.223 0.239 0.000 2.397 189 L HA 0.149 4.487 4.340 -0.003 0.000 0.271 189 L C 1.221 178.108 176.870 0.030 0.000 1.148 189 L CA -0.058 54.854 54.840 0.119 0.000 0.825 189 L CB 0.643 42.798 42.059 0.161 0.000 1.117 189 L HN 0.132 nan 8.230 nan 0.000 0.456 190 D N 3.225 123.609 120.400 -0.027 0.000 2.339 190 D HA 0.127 4.766 4.640 -0.003 0.000 0.241 190 D C 0.855 177.176 176.300 0.035 0.000 1.183 190 D CA -0.174 53.820 54.000 -0.010 0.000 0.859 190 D CB 1.329 42.109 40.800 -0.033 0.000 1.067 190 D HN 0.471 nan 8.370 nan 0.000 0.484 191 M N 2.925 122.576 119.600 0.086 0.000 2.279 191 M HA -0.170 4.308 4.480 -0.003 0.000 0.264 191 M C 1.797 178.213 176.300 0.193 0.000 1.062 191 M CA 1.007 56.421 55.300 0.190 0.000 1.099 191 M CB -0.028 32.737 32.600 0.276 0.000 1.394 191 M HN 0.489 nan 8.290 nan 0.000 0.426 192 M N 0.043 119.704 119.600 0.101 0.000 2.132 192 M HA -0.135 4.343 4.480 -0.003 0.000 0.263 192 M C 1.891 178.232 176.300 0.067 0.000 1.065 192 M CA 1.697 57.039 55.300 0.070 0.000 1.122 192 M CB -1.012 31.611 32.600 0.039 0.000 1.365 192 M HN 0.218 nan 8.290 nan 0.000 0.411 193 K N 0.042 120.469 120.400 0.045 0.000 2.155 193 K HA -0.109 4.209 4.320 -0.003 0.000 0.203 193 K C 1.984 178.614 176.600 0.051 0.000 1.052 193 K CA 0.753 57.055 56.287 0.025 0.000 0.948 193 K CB -0.271 32.210 32.500 -0.032 0.000 0.728 193 K HN 0.096 nan 8.250 nan 0.000 0.448 194 L N 1.694 122.953 121.223 0.059 0.000 2.027 194 L HA -0.137 4.202 4.340 -0.003 0.000 0.206 194 L C 2.372 179.354 176.870 0.187 0.000 1.074 194 L CA 1.643 56.523 54.840 0.066 0.000 0.745 194 L CB -0.403 41.639 42.059 -0.029 0.000 0.898 194 L HN 0.028 nan 8.230 nan 0.000 0.433 195 R N -0.613 120.034 120.500 0.246 0.000 2.081 195 R HA -0.161 4.177 4.340 -0.003 0.000 0.235 195 R C 2.440 178.794 176.300 0.090 0.000 1.131 195 R CA 1.574 57.768 56.100 0.156 0.000 0.960 195 R CB -0.163 30.155 30.300 0.030 0.000 0.856 195 R HN 0.356 nan 8.270 nan 0.000 0.436 196 R N -0.538 120.018 120.500 0.093 0.000 2.091 196 R HA -0.174 4.164 4.340 -0.003 0.000 0.238 196 R C 2.208 178.581 176.300 0.122 0.000 1.136 196 R CA 1.834 57.983 56.100 0.083 0.000 0.959 196 R CB -0.522 29.825 30.300 0.077 0.000 0.856 196 R HN 0.226 nan 8.270 nan 0.000 0.437 197 F N 1.516 121.459 119.950 -0.011 0.000 2.102 197 F HA -0.147 4.378 4.527 -0.003 0.000 0.298 197 F C 1.808 177.609 175.800 0.001 0.000 1.105 197 F CA 1.437 59.430 58.000 -0.012 0.000 1.239 197 F CB -0.340 38.633 39.000 -0.046 0.000 0.991 197 F HN -0.099 nan 8.300 nan 0.000 0.474 198 L N -0.715 120.439 121.223 -0.116 0.000 2.083 198 L HA -0.206 4.132 4.340 -0.003 0.000 0.209 198 L C 2.389 179.176 176.870 -0.138 0.000 1.083 198 L CA 0.957 55.669 54.840 -0.213 0.000 0.752 198 L CB -0.894 41.133 42.059 -0.054 0.000 0.899 198 L HN 0.032 nan 8.230 nan 0.000 0.433 199 V N -0.334 119.544 119.914 -0.060 0.000 2.358 199 V HA -0.296 3.823 4.120 -0.003 0.000 0.246 199 V C 2.504 178.575 176.094 -0.038 0.000 1.047 199 V CA 1.717 63.996 62.300 -0.035 0.000 1.035 199 V CB -0.342 31.473 31.823 -0.013 0.000 0.658 199 V HN 0.378 nan 8.190 nan 0.000 0.452 200 M N -0.750 118.819 119.600 -0.051 0.000 2.080 200 M HA -0.213 4.265 4.480 -0.003 0.000 0.260 200 M C 2.138 178.398 176.300 -0.068 0.000 1.068 200 M CA 2.141 57.418 55.300 -0.038 0.000 1.109 200 M CB -0.533 32.061 32.600 -0.010 0.000 1.342 200 M HN 0.269 nan 8.290 nan 0.000 0.405 201 I N -0.375 120.094 120.570 -0.168 0.000 2.113 201 I HA -0.335 3.833 4.170 -0.003 0.000 0.238 201 I C 2.683 178.850 176.117 0.084 0.000 1.070 201 I CA 1.576 62.806 61.300 -0.118 0.000 1.332 201 I CB -0.622 37.235 38.000 -0.238 0.000 1.044 201 I HN 0.410 nan 8.210 nan 0.000 0.402 202 Q N 0.827 120.662 119.800 0.058 0.000 2.077 202 Q HA -0.252 4.086 4.340 -0.003 0.000 0.206 202 Q C 1.865 177.956 176.000 0.152 0.000 0.989 202 Q CA 1.691 57.562 55.803 0.113 0.000 0.853 202 Q CB 0.073 28.819 28.738 0.014 0.000 0.907 202 Q HN 0.396 nan 8.270 nan 0.000 0.418 203 E N 0.331 120.580 120.200 0.082 0.000 2.482 203 E HA -0.084 4.264 4.350 -0.003 0.000 0.196 203 E C 0.622 177.283 176.600 0.102 0.000 1.047 203 E CA 0.527 56.974 56.400 0.079 0.000 0.869 203 E CB 0.099 29.822 29.700 0.038 0.000 0.836 203 E HN 0.384 nan 8.360 nan 0.000 0.520 204 D N -0.666 119.790 120.400 0.094 0.000 2.339 204 D HA 0.014 4.652 4.640 -0.003 0.000 0.217 204 D C -0.307 176.026 176.300 0.056 0.000 1.050 204 D CA 0.094 54.129 54.000 0.059 0.000 0.856 204 D CB 0.034 40.819 40.800 -0.025 0.000 0.922 204 D HN 0.125 nan 8.370 nan 0.000 0.518 205 Y N 0.186 120.545 120.300 0.099 0.000 2.335 205 Y HA 0.196 4.744 4.550 -0.003 0.000 0.323 205 Y C 0.876 176.923 175.900 0.246 0.000 1.224 205 Y CA -0.327 57.837 58.100 0.106 0.000 1.241 205 Y CB 0.752 39.231 38.460 0.031 0.000 1.235 205 Y HN -0.045 nan 8.280 nan 0.000 0.492 206 H N 1.269 120.465 119.070 0.210 0.000 2.911 206 H HA 0.083 4.637 4.556 -0.003 0.000 0.273 206 H C 0.815 176.213 175.328 0.117 0.000 1.157 206 H CA -0.014 56.117 56.048 0.138 0.000 1.402 206 H CB 0.859 30.697 29.762 0.127 0.000 1.463 206 H HN 0.784 nan 8.280 nan 0.000 0.475 207 S N 2.403 118.214 115.700 0.184 0.000 2.469 207 S HA -0.225 4.244 4.470 -0.003 0.000 0.238 207 S C 1.894 176.537 174.600 0.071 0.000 0.998 207 S CA 0.658 58.919 58.200 0.101 0.000 0.957 207 S CB 0.068 63.300 63.200 0.054 0.000 0.764 207 S HN 0.709 nan 8.310 nan 0.000 0.514 208 Q N 1.332 121.181 119.800 0.080 0.000 2.378 208 Q HA 0.077 4.415 4.340 -0.003 0.000 0.205 208 Q C -0.404 175.618 176.000 0.038 0.000 0.954 208 Q CA 0.360 56.185 55.803 0.037 0.000 0.901 208 Q CB -0.726 28.022 28.738 0.017 0.000 0.981 208 Q HN 0.413 nan 8.270 nan 0.000 0.483 209 N N 3.752 122.511 118.700 0.098 0.000 2.497 209 N HA 0.069 4.808 4.740 -0.003 0.000 0.268 209 N C -1.733 173.802 175.510 0.042 0.000 1.171 209 N CA -1.455 51.645 53.050 0.084 0.000 0.948 209 N CB 1.094 39.666 38.487 0.143 0.000 1.069 209 N HN 0.086 nan 8.380 nan 0.000 0.460 210 P HA -0.131 nan 4.420 nan 0.000 0.220 210 P C 0.631 177.962 177.300 0.050 0.000 1.148 210 P CA 1.336 64.441 63.100 0.008 0.000 0.803 210 P CB 0.332 32.018 31.700 -0.023 0.000 0.782 211 Y N -0.768 119.455 120.300 -0.128 0.000 2.678 211 Y HA 0.219 4.768 4.550 -0.003 0.000 0.274 211 Y C 0.942 176.653 175.900 -0.314 0.000 1.114 211 Y CA 0.283 58.242 58.100 -0.235 0.000 1.274 211 Y CB -0.399 37.776 38.460 -0.475 0.000 1.438 211 Y HN -0.156 nan 8.280 nan 0.000 0.493 212 H N 2.281 121.274 119.070 -0.128 0.000 3.195 212 H HA 0.207 4.762 4.556 -0.003 0.000 0.241 212 H C -0.812 174.500 175.328 -0.027 0.000 1.823 212 H CA -0.037 55.873 56.048 -0.229 0.000 1.466 212 H CB -0.815 28.653 29.762 -0.490 0.000 1.819 212 H HN 0.397 nan 8.280 nan 0.000 0.575 213 N N -0.677 118.029 118.700 0.010 0.000 3.038 213 N HA 0.393 5.132 4.740 -0.003 0.000 0.307 213 N C 0.856 176.184 175.510 -0.302 0.000 1.441 213 N CA -0.525 52.552 53.050 0.045 0.000 0.772 213 N CB 0.440 38.946 38.487 0.031 0.000 1.651 213 N HN 0.092 nan 8.380 nan 0.000 0.593 214 A N -0.394 122.198 122.820 -0.381 0.000 2.070 214 A HA -0.039 4.279 4.320 -0.003 0.000 0.220 214 A C 1.659 179.018 177.584 -0.375 0.000 1.159 214 A CA 1.515 53.166 52.037 -0.642 0.000 0.656 214 A CB -1.054 17.771 19.000 -0.293 0.000 0.800 214 A HN 0.419 nan 8.150 nan 0.000 0.453 215 V N -0.666 119.136 119.914 -0.186 0.000 2.453 215 V HA -0.232 3.887 4.120 -0.003 0.000 0.247 215 V C 2.421 178.472 176.094 -0.072 0.000 1.048 215 V CA 2.271 64.523 62.300 -0.079 0.000 1.049 215 V CB -0.952 30.875 31.823 0.007 0.000 0.672 215 V HN 0.877 nan 8.190 nan 0.000 0.457 216 H N 1.220 120.134 119.070 -0.260 0.000 2.353 216 H HA -0.081 4.473 4.556 -0.003 0.000 0.300 216 H C 2.119 177.251 175.328 -0.326 0.000 1.090 216 H CA 1.923 57.701 56.048 -0.450 0.000 1.327 216 H CB -0.274 29.065 29.762 -0.705 0.000 1.383 216 H HN 0.314 nan 8.280 nan 0.000 0.508 217 A N 1.015 123.539 122.820 -0.494 0.000 1.902 217 A HA -0.061 4.257 4.320 -0.003 0.000 0.217 217 A C 2.650 180.055 177.584 -0.297 0.000 1.181 217 A CA 1.863 53.644 52.037 -0.427 0.000 0.623 217 A CB -1.399 17.230 19.000 -0.619 0.000 0.818 217 A HN 0.647 nan 8.150 nan 0.000 0.443 218 A N -0.142 122.528 122.820 -0.251 0.000 1.933 218 A HA -0.169 4.149 4.320 -0.003 0.000 0.218 218 A C 1.824 179.311 177.584 -0.163 0.000 1.175 218 A CA 2.129 54.080 52.037 -0.142 0.000 0.628 218 A CB -0.655 18.316 19.000 -0.049 0.000 0.814 218 A HN 0.572 nan 8.150 nan 0.000 0.444 219 D N -0.470 119.805 120.400 -0.208 0.000 2.117 219 D HA -0.120 4.518 4.640 -0.003 0.000 0.197 219 D C 1.746 177.861 176.300 -0.308 0.000 0.987 219 D CA 1.589 55.447 54.000 -0.236 0.000 0.829 219 D CB -0.100 40.510 40.800 -0.317 0.000 0.961 219 D HN 0.135 nan 8.370 nan 0.000 0.460 220 V N 0.043 119.723 119.914 -0.390 0.000 2.407 220 V HA -0.209 3.909 4.120 -0.003 0.000 0.248 220 V C 2.493 178.434 176.094 -0.256 0.000 1.055 220 V CA 2.060 64.142 62.300 -0.362 0.000 1.049 220 V CB -0.773 30.752 31.823 -0.496 0.000 0.662 220 V HN 0.320 nan 8.190 nan 0.000 0.455 221 T N -0.866 113.568 114.554 -0.200 0.000 2.821 221 T HA -0.231 4.117 4.350 -0.003 0.000 0.267 221 T C 1.933 176.559 174.700 -0.123 0.000 1.046 221 T CA 1.426 63.452 62.100 -0.124 0.000 1.139 221 T CB -0.244 68.582 68.868 -0.071 0.000 0.871 221 T HN 0.397 nan 8.240 nan 0.000 0.454 222 Q N 0.841 120.535 119.800 -0.176 0.000 2.119 222 Q HA -0.039 4.299 4.340 -0.003 0.000 0.201 222 Q C 2.489 178.396 176.000 -0.155 0.000 0.972 222 Q CA 1.595 57.278 55.803 -0.200 0.000 0.847 222 Q CB -0.330 28.220 28.738 -0.313 0.000 0.903 222 Q HN 0.537 nan 8.270 nan 0.000 0.433 223 A N 0.619 123.304 122.820 -0.225 0.000 1.898 223 A HA -0.181 4.137 4.320 -0.003 0.000 0.216 223 A C 2.067 179.295 177.584 -0.593 0.000 1.181 223 A CA 1.629 53.480 52.037 -0.310 0.000 0.620 223 A CB -0.547 18.304 19.000 -0.250 0.000 0.819 223 A HN 0.435 nan 8.150 nan 0.000 0.442 224 M N -0.702 118.688 119.600 -0.350 0.000 2.149 224 M HA -0.181 4.298 4.480 -0.003 0.000 0.261 224 M C 1.903 178.144 176.300 -0.098 0.000 1.064 224 M CA 2.382 57.554 55.300 -0.214 0.000 1.102 224 M CB -0.705 31.828 32.600 -0.112 0.000 1.369 224 M HN 0.673 nan 8.290 nan 0.000 0.408 225 H N -0.979 118.014 119.070 -0.129 0.000 2.353 225 H HA -0.132 4.422 4.556 -0.003 0.000 0.300 225 H C 1.931 177.275 175.328 0.027 0.000 1.090 225 H CA 2.479 58.522 56.048 -0.009 0.000 1.327 225 H CB -0.634 29.132 29.762 0.007 0.000 1.383 225 H HN 0.503 nan 8.280 nan 0.000 0.508 226 C N 0.090 119.292 119.300 -0.164 0.000 2.425 226 C HA -0.127 4.332 4.460 -0.003 0.000 0.277 226 C C 2.485 177.505 174.990 0.049 0.000 1.280 226 C CA 1.028 59.982 59.018 -0.106 0.000 1.744 226 C CB -1.349 26.437 27.740 0.076 0.000 1.989 226 C HN 0.658 nan 8.230 nan 0.000 0.491 227 Y N 0.385 120.708 120.300 0.038 0.000 2.263 227 Y HA -0.069 4.479 4.550 -0.003 0.000 0.292 227 Y C 2.411 178.373 175.900 0.103 0.000 1.130 227 Y CA 0.360 58.512 58.100 0.087 0.000 1.179 227 Y CB -0.312 38.136 38.460 -0.021 0.000 0.998 227 Y HN 0.237 nan 8.280 nan 0.000 0.532 228 L N 0.216 121.537 121.223 0.164 0.000 2.275 228 L HA -0.194 4.145 4.340 -0.003 0.000 0.215 228 L C 1.862 178.785 176.870 0.088 0.000 1.119 228 L CA 1.289 56.190 54.840 0.101 0.000 0.790 228 L CB -0.309 41.763 42.059 0.021 0.000 0.919 228 L HN 0.197 nan 8.230 nan 0.000 0.443 229 K N -0.543 119.878 120.400 0.034 0.000 2.418 229 K HA 0.022 4.340 4.320 -0.003 0.000 0.195 229 K C 0.286 176.926 176.600 0.066 0.000 1.035 229 K CA -0.016 56.282 56.287 0.019 0.000 1.003 229 K CB 0.206 32.658 32.500 -0.080 0.000 0.793 229 K HN 0.175 nan 8.250 nan 0.000 0.494 230 E N 1.282 121.557 120.200 0.125 0.000 2.414 230 E HA -0.027 4.321 4.350 -0.003 0.000 0.263 230 E C -1.915 174.718 176.600 0.055 0.000 1.000 230 E CA -1.503 54.965 56.400 0.113 0.000 0.914 230 E CB 0.517 30.340 29.700 0.205 0.000 0.948 230 E HN -0.080 nan 8.360 nan 0.000 0.444 231 P HA -0.248 nan 4.420 nan 0.000 0.218 231 P C 0.906 178.185 177.300 -0.036 0.000 1.165 231 P CA 1.920 65.004 63.100 -0.027 0.000 0.922 231 P CB 0.210 31.872 31.700 -0.063 0.000 0.794 232 K N -1.184 119.154 120.400 -0.102 0.000 2.147 232 K HA -0.085 4.233 4.320 -0.003 0.000 0.205 232 K C 2.093 178.726 176.600 0.056 0.000 1.049 232 K CA 1.042 57.273 56.287 -0.094 0.000 0.936 232 K CB -0.479 31.807 32.500 -0.356 0.000 0.722 232 K HN 0.195 nan 8.250 nan 0.000 0.446 233 L N -0.179 121.111 121.223 0.112 0.000 2.168 233 L HA 0.016 4.354 4.340 -0.003 0.000 0.203 233 L C 2.523 179.448 176.870 0.091 0.000 1.078 233 L CA 0.520 55.448 54.840 0.146 0.000 0.780 233 L CB -0.421 41.763 42.059 0.208 0.000 0.939 233 L HN 0.129 nan 8.230 nan 0.000 0.451 234 A N 0.496 123.364 122.820 0.081 0.000 1.948 234 A HA -0.213 4.106 4.320 -0.003 0.000 0.220 234 A C 1.771 179.389 177.584 0.056 0.000 1.177 234 A CA 1.891 53.971 52.037 0.071 0.000 0.636 234 A CB -0.522 18.516 19.000 0.063 0.000 0.815 234 A HN 0.460 nan 8.150 nan 0.000 0.449 235 N N -0.495 118.230 118.700 0.042 0.000 2.398 235 N HA -0.020 4.718 4.740 -0.003 0.000 0.188 235 N C 1.283 176.813 175.510 0.035 0.000 1.122 235 N CA 1.182 54.251 53.050 0.031 0.000 0.866 235 N CB 0.264 38.760 38.487 0.015 0.000 0.970 235 N HN 0.694 nan 8.380 nan 0.000 0.462 236 S N -1.628 114.099 115.700 0.046 0.000 2.663 236 S HA 0.084 4.552 4.470 -0.003 0.000 0.247 236 S C 0.706 175.333 174.600 0.046 0.000 1.074 236 S CA -0.393 57.836 58.200 0.048 0.000 0.955 236 S CB -0.395 62.844 63.200 0.064 0.000 0.901 236 S HN -0.029 nan 8.310 nan 0.000 0.505 237 V N 3.160 123.100 119.914 0.044 0.000 2.963 237 V HA 0.638 4.756 4.120 -0.003 0.000 0.306 237 V C 0.337 176.450 176.094 0.032 0.000 1.077 237 V CA -0.029 62.291 62.300 0.032 0.000 1.124 237 V CB 0.336 32.164 31.823 0.008 0.000 0.987 237 V HN 0.570 nan 8.190 nan 0.000 0.487 238 T N 0.629 115.212 114.554 0.048 0.000 2.948 238 T HA 0.572 4.920 4.350 -0.003 0.000 0.285 238 T C -1.894 172.832 174.700 0.044 0.000 1.019 238 T CA -1.899 60.221 62.100 0.033 0.000 1.013 238 T CB 1.527 70.441 68.868 0.077 0.000 1.117 238 T HN 0.471 nan 8.240 nan 0.000 0.533 239 P HA -0.080 nan 4.420 nan 0.000 0.216 239 P C 1.265 178.761 177.300 0.327 0.000 1.150 239 P CA 0.813 63.934 63.100 0.036 0.000 0.837 239 P CB -0.042 31.413 31.700 -0.408 0.000 0.786 240 W N 1.034 122.469 121.300 0.225 0.000 2.358 240 W HA -0.166 4.492 4.660 -0.003 0.000 0.303 240 W C 1.055 177.565 176.519 -0.015 0.000 1.208 240 W CA 1.516 58.942 57.345 0.136 0.000 1.274 240 W CB -0.496 29.034 29.460 0.117 0.000 1.138 240 W HN -0.013 nan 8.180 nan 0.000 0.515 241 D N 0.694 121.176 120.400 0.136 0.000 2.117 241 D HA -0.180 4.458 4.640 -0.003 0.000 0.197 241 D C 2.158 178.361 176.300 -0.161 0.000 0.987 241 D CA 1.790 55.780 54.000 -0.016 0.000 0.829 241 D CB -0.597 40.207 40.800 0.007 0.000 0.961 241 D HN 0.282 nan 8.370 nan 0.000 0.460 242 I N 0.502 120.986 120.570 -0.144 0.000 2.252 242 I HA -0.228 3.941 4.170 -0.003 0.000 0.245 242 I C 2.423 178.354 176.117 -0.309 0.000 1.102 242 I CA 0.404 61.559 61.300 -0.241 0.000 1.385 242 I CB -0.154 37.677 38.000 -0.281 0.000 1.064 242 I HN -0.013 nan 8.210 nan 0.000 0.414 243 L N 0.974 121.995 121.223 -0.335 0.000 1.989 243 L HA -0.219 4.120 4.340 -0.003 0.000 0.211 243 L C 2.335 178.959 176.870 -0.411 0.000 1.071 243 L CA 1.959 56.514 54.840 -0.474 0.000 0.749 243 L CB -0.503 41.179 42.059 -0.628 0.000 0.890 243 L HN 0.128 nan 8.230 nan 0.000 0.431 244 L N -1.309 119.612 121.223 -0.504 0.000 2.046 244 L HA -0.179 4.159 4.340 -0.003 0.000 0.208 244 L C 2.490 179.244 176.870 -0.195 0.000 1.077 244 L CA 1.326 55.931 54.840 -0.392 0.000 0.747 244 L CB -0.770 41.033 42.059 -0.427 0.000 0.896 244 L HN 0.259 nan 8.230 nan 0.000 0.432 245 S N 0.250 115.836 115.700 -0.190 0.000 2.356 245 S HA -0.125 4.344 4.470 -0.003 0.000 0.223 245 S C 1.987 176.537 174.600 -0.084 0.000 1.032 245 S CA 1.224 59.342 58.200 -0.136 0.000 1.005 245 S CB -0.278 62.832 63.200 -0.151 0.000 0.867 245 S HN 0.290 nan 8.310 nan 0.000 0.449 246 L N 0.771 121.946 121.223 -0.080 0.000 2.056 246 L HA -0.030 4.309 4.340 -0.003 0.000 0.207 246 L C 2.205 179.150 176.870 0.125 0.000 1.078 246 L CA 1.027 55.882 54.840 0.025 0.000 0.749 246 L CB -0.552 41.538 42.059 0.051 0.000 0.901 246 L HN 0.288 nan 8.230 nan 0.000 0.433 247 I N -0.024 120.636 120.570 0.150 0.000 2.252 247 I HA -0.254 3.915 4.170 -0.003 0.000 0.245 247 I C 2.827 179.035 176.117 0.151 0.000 1.102 247 I CA 1.068 62.509 61.300 0.235 0.000 1.385 247 I CB -0.429 37.735 38.000 0.275 0.000 1.064 247 I HN 0.187 nan 8.210 nan 0.000 0.414 248 A N 0.878 123.742 122.820 0.073 0.000 1.877 248 A HA -0.190 4.129 4.320 -0.003 0.000 0.216 248 A C 2.559 180.195 177.584 0.087 0.000 1.186 248 A CA 1.959 54.037 52.037 0.067 0.000 0.620 248 A CB -0.878 18.120 19.000 -0.004 0.000 0.822 248 A HN 0.426 nan 8.150 nan 0.000 0.443 249 A N -0.181 122.658 122.820 0.031 0.000 1.877 249 A HA 0.141 4.459 4.320 -0.003 0.000 0.216 249 A C 2.501 180.162 177.584 0.127 0.000 1.186 249 A CA 2.191 54.230 52.037 0.002 0.000 0.620 249 A CB -1.042 17.915 19.000 -0.072 0.000 0.822 249 A HN 1.123 nan 8.150 nan 0.000 0.443 250 A N -0.647 122.235 122.820 0.104 0.000 1.969 250 A HA -0.035 4.283 4.320 -0.003 0.000 0.218 250 A C 2.190 179.880 177.584 0.177 0.000 1.169 250 A CA 2.263 54.358 52.037 0.097 0.000 0.635 250 A CB -0.907 18.137 19.000 0.072 0.000 0.810 250 A HN 0.828 nan 8.150 nan 0.000 0.445 251 T N -3.251 111.409 114.554 0.177 0.000 3.054 251 T HA 0.048 4.397 4.350 -0.003 0.000 0.255 251 T C 1.490 176.246 174.700 0.093 0.000 1.035 251 T CA 0.568 62.753 62.100 0.140 0.000 0.941 251 T CB -0.569 68.367 68.868 0.112 0.000 1.026 251 T HN 0.746 nan 8.240 nan 0.000 0.533 252 H N 1.080 120.188 119.070 0.062 0.000 2.489 252 H HA -0.008 4.547 4.556 -0.003 0.000 0.295 252 H C 0.069 175.308 175.328 -0.149 0.000 1.082 252 H CA 1.261 57.320 56.048 0.018 0.000 1.295 252 H CB -0.154 29.613 29.762 0.008 0.000 1.380 252 H HN 0.302 nan 8.280 nan 0.000 0.548 253 D N 0.718 120.614 120.400 -0.839 0.000 2.599 253 D HA 0.110 4.748 4.640 -0.003 0.000 0.249 253 D C -0.027 175.769 176.300 -0.841 0.000 1.313 253 D CA -0.554 52.800 54.000 -1.078 0.000 0.815 253 D CB 0.090 40.641 40.800 -0.415 0.000 1.077 253 D HN 0.154 nan 8.370 nan 0.000 0.492 254 L N 1.748 122.537 121.223 -0.723 0.000 2.640 254 L HA -0.026 4.313 4.340 -0.003 0.000 0.280 254 L C 0.533 177.152 176.870 -0.418 0.000 1.229 254 L CA 0.833 55.167 54.840 -0.844 0.000 0.919 254 L CB 0.084 41.883 42.059 -0.432 0.000 1.168 254 L HN 0.107 nan 8.230 nan 0.000 0.496 255 D N 2.026 122.121 120.400 -0.509 0.000 2.772 255 D HA -0.285 4.354 4.640 -0.003 0.000 0.233 255 D C -0.037 176.173 176.300 -0.150 0.000 1.143 255 D CA 0.885 54.758 54.000 -0.211 0.000 0.700 255 D CB -1.260 39.548 40.800 0.014 0.000 1.076 255 D HN 0.713 nan 8.370 nan 0.000 0.430 256 H N 0.064 118.979 119.070 -0.259 0.000 2.929 256 H HA 0.148 4.703 4.556 -0.003 0.000 0.317 256 H C -1.461 173.675 175.328 -0.321 0.000 1.031 256 H CA -0.529 55.460 56.048 -0.099 0.000 1.466 256 H CB 1.308 31.021 29.762 -0.081 0.000 1.482 256 H HN 0.140 nan 8.280 nan 0.000 0.561 257 P HA 0.043 nan 4.420 nan 0.000 0.241 257 P C 0.674 178.080 177.300 0.177 0.000 1.191 257 P CA 1.264 64.377 63.100 0.021 0.000 0.771 257 P CB 0.505 32.143 31.700 -0.103 0.000 0.929 258 G N -0.342 108.694 108.800 0.393 0.000 2.157 258 G HA2 -0.172 3.786 3.960 -0.003 0.000 0.248 258 G HA3 -0.172 3.786 3.960 -0.003 0.000 0.248 258 G C 0.058 175.056 174.900 0.163 0.000 0.979 258 G CA 0.111 45.373 45.100 0.270 0.000 0.650 258 G HN 0.574 nan 8.290 nan 0.000 0.529 259 V N -2.078 117.877 119.914 0.068 0.000 3.040 259 V HA 0.887 5.005 4.120 -0.003 0.000 0.312 259 V C -0.006 176.067 176.094 -0.035 0.000 1.115 259 V CA -0.893 61.321 62.300 -0.143 0.000 0.998 259 V CB 1.781 33.228 31.823 -0.627 0.000 1.042 259 V HN 0.688 nan 8.190 nan 0.000 0.433 260 N N 1.227 119.917 118.700 -0.017 0.000 2.405 260 N HA 0.253 4.991 4.740 -0.003 0.000 0.269 260 N C 0.884 176.404 175.510 0.016 0.000 1.249 260 N CA -0.022 53.034 53.050 0.010 0.000 0.974 260 N CB 0.557 39.044 38.487 0.001 0.000 1.204 260 N HN 0.914 nan 8.380 nan 0.000 0.565 261 Q N -0.489 119.309 119.800 -0.004 0.000 2.030 261 Q HA -0.081 4.257 4.340 -0.003 0.000 0.204 261 Q C -0.885 175.136 176.000 0.034 0.000 0.986 261 Q CA 1.751 57.551 55.803 -0.005 0.000 0.843 261 Q CB -1.083 27.652 28.738 -0.005 0.000 0.904 261 Q HN 0.641 nan 8.270 nan 0.000 0.420 262 P HA -0.199 nan 4.420 nan 0.000 0.216 262 P C 1.129 178.473 177.300 0.073 0.000 1.150 262 P CA 1.134 64.262 63.100 0.046 0.000 0.837 262 P CB -0.331 31.392 31.700 0.038 0.000 0.786 263 F N 0.920 120.848 119.950 -0.035 0.000 2.146 263 F HA -0.114 4.412 4.527 -0.003 0.000 0.298 263 F C 2.308 178.086 175.800 -0.035 0.000 1.096 263 F CA 1.309 59.293 58.000 -0.028 0.000 1.275 263 F CB -0.937 38.048 39.000 -0.025 0.000 1.008 263 F HN -0.303 nan 8.300 nan 0.000 0.480 264 L N -0.155 121.192 121.223 0.207 0.000 2.083 264 L HA -0.227 4.111 4.340 -0.003 0.000 0.209 264 L C 2.432 179.311 176.870 0.014 0.000 1.083 264 L CA 1.275 56.161 54.840 0.077 0.000 0.752 264 L CB -0.689 41.333 42.059 -0.061 0.000 0.899 264 L HN 0.201 nan 8.230 nan 0.000 0.433 265 I N 0.430 120.999 120.570 -0.001 0.000 2.202 265 I HA -0.281 3.887 4.170 -0.003 0.000 0.242 265 I C 2.601 178.692 176.117 -0.044 0.000 1.091 265 I CA 1.444 62.737 61.300 -0.012 0.000 1.368 265 I CB -0.331 37.667 38.000 -0.002 0.000 1.058 265 I HN 0.328 nan 8.210 nan 0.000 0.410 266 K N 0.872 121.222 120.400 -0.082 0.000 2.365 266 K HA -0.070 4.248 4.320 -0.003 0.000 0.199 266 K C 1.404 177.910 176.600 -0.158 0.000 1.045 266 K CA 1.616 57.836 56.287 -0.111 0.000 0.962 266 K CB -0.490 31.938 32.500 -0.120 0.000 0.759 266 K HN 0.384 nan 8.250 nan 0.000 0.469 267 T N -1.567 112.862 114.554 -0.209 0.000 3.105 267 T HA 0.130 4.479 4.350 -0.003 0.000 0.253 267 T C 0.074 174.727 174.700 -0.079 0.000 1.047 267 T CA -0.568 61.410 62.100 -0.204 0.000 0.944 267 T CB -0.416 68.241 68.868 -0.352 0.000 1.016 267 T HN 0.289 nan 8.240 nan 0.000 0.544 268 N N 2.445 121.117 118.700 -0.046 0.000 2.727 268 N HA -0.183 4.556 4.740 -0.003 0.000 0.249 268 N C -0.426 175.091 175.510 0.011 0.000 1.048 268 N CA 0.556 53.597 53.050 -0.015 0.000 0.714 268 N CB -1.454 37.018 38.487 -0.026 0.000 0.959 268 N HN 0.701 nan 8.380 nan 0.000 0.544 269 H N 0.743 119.776 119.070 -0.062 0.000 2.815 269 H HA -0.040 4.514 4.556 -0.003 0.000 0.350 269 H C 1.486 176.758 175.328 -0.094 0.000 1.080 269 H CA 0.564 56.565 56.048 -0.078 0.000 1.433 269 H CB 0.548 30.234 29.762 -0.128 0.000 1.432 269 H HN 0.341 nan 8.280 nan 0.000 0.592 270 Y N 3.307 123.405 120.300 -0.337 0.000 2.315 270 Y HA -0.166 4.382 4.550 -0.003 0.000 0.288 270 Y C 1.895 177.784 175.900 -0.019 0.000 1.154 270 Y CA 1.008 59.010 58.100 -0.164 0.000 1.229 270 Y CB -0.632 37.689 38.460 -0.233 0.000 0.980 270 Y HN 0.468 nan 8.280 nan 0.000 0.540 271 L N 0.456 121.486 121.223 -0.321 0.000 2.141 271 L HA -0.098 4.240 4.340 -0.003 0.000 0.209 271 L C 2.888 179.739 176.870 -0.031 0.000 1.094 271 L CA 0.981 55.692 54.840 -0.216 0.000 0.763 271 L CB -0.803 41.052 42.059 -0.340 0.000 0.908 271 L HN 0.451 nan 8.230 nan 0.000 0.437 272 A N -0.463 122.360 122.820 0.005 0.000 1.930 272 A HA -0.163 4.155 4.320 -0.003 0.000 0.217 272 A C 2.345 179.941 177.584 0.020 0.000 1.175 272 A CA 2.160 54.214 52.037 0.029 0.000 0.627 272 A CB -0.691 18.323 19.000 0.024 0.000 0.815 272 A HN 0.358 nan 8.150 nan 0.000 0.443 273 T N -0.010 114.543 114.554 -0.001 0.000 2.770 273 T HA -0.082 4.266 4.350 -0.003 0.000 0.263 273 T C 1.837 176.501 174.700 -0.059 0.000 1.039 273 T CA 1.324 63.416 62.100 -0.013 0.000 1.142 273 T CB -0.373 68.493 68.868 -0.004 0.000 0.868 273 T HN 0.293 nan 8.240 nan 0.000 0.435 274 L N 0.525 121.665 121.223 -0.139 0.000 2.043 274 L HA -0.090 4.248 4.340 -0.003 0.000 0.212 274 L C 1.239 177.844 176.870 -0.442 0.000 1.075 274 L CA 1.769 56.401 54.840 -0.346 0.000 0.752 274 L CB -0.628 41.100 42.059 -0.552 0.000 0.891 274 L HN 0.408 nan 8.230 nan 0.000 0.432 275 Y N -0.394 119.930 120.300 0.040 0.000 2.607 275 Y HA 0.235 4.783 4.550 -0.003 0.000 0.266 275 Y C 0.545 176.466 175.900 0.035 0.000 1.178 275 Y CA -0.732 57.393 58.100 0.043 0.000 1.226 275 Y CB -0.070 38.413 38.460 0.039 0.000 1.144 275 Y HN 0.042 nan 8.280 nan 0.000 0.528 276 K N 1.253 121.714 120.400 0.103 0.000 3.278 276 K HA -0.306 4.013 4.320 -0.003 0.000 0.270 276 K C -0.378 176.269 176.600 0.078 0.000 0.955 276 K CA 0.721 57.053 56.287 0.074 0.000 0.723 276 K CB -1.527 31.016 32.500 0.072 0.000 1.382 276 K HN 0.540 nan 8.250 nan 0.000 0.461 277 N N -1.665 117.081 118.700 0.076 0.000 2.661 277 N HA -0.158 4.580 4.740 -0.003 0.000 0.249 277 N C -0.801 174.746 175.510 0.062 0.000 1.142 277 N CA 2.034 55.119 53.050 0.058 0.000 0.727 277 N CB -1.145 37.364 38.487 0.037 0.000 1.099 277 N HN 0.467 nan 8.380 nan 0.000 0.558 278 T N -0.038 114.569 114.554 0.088 0.000 2.809 278 T HA 0.381 4.730 4.350 -0.003 0.000 0.296 278 T C 0.323 175.060 174.700 0.062 0.000 1.015 278 T CA -0.324 61.820 62.100 0.074 0.000 0.954 278 T CB 1.438 70.354 68.868 0.081 0.000 0.950 278 T HN 0.143 nan 8.240 nan 0.000 0.450 279 S N 1.835 117.556 115.700 0.035 0.000 3.477 279 S HA -0.166 4.302 4.470 -0.003 0.000 0.371 279 S C 1.727 176.298 174.600 -0.048 0.000 0.965 279 S CA 0.261 58.464 58.200 0.004 0.000 1.239 279 S CB -1.534 61.673 63.200 0.010 0.000 0.918 279 S HN 0.679 nan 8.310 nan 0.000 0.498 280 V N 0.488 120.390 119.914 -0.021 0.000 2.252 280 V HA -0.283 3.836 4.120 -0.003 0.000 0.249 280 V C 2.257 178.252 176.094 -0.165 0.000 1.056 280 V CA 2.579 64.870 62.300 -0.015 0.000 1.022 280 V CB -0.527 31.300 31.823 0.007 0.000 0.641 280 V HN 0.681 nan 8.190 nan 0.000 0.445 281 L N -0.542 120.546 121.223 -0.225 0.000 2.017 281 L HA -0.193 4.145 4.340 -0.003 0.000 0.208 281 L C 2.651 179.120 176.870 -0.669 0.000 1.073 281 L CA 1.642 56.209 54.840 -0.455 0.000 0.745 281 L CB -0.623 41.226 42.059 -0.350 0.000 0.894 281 L HN 0.308 nan 8.230 nan 0.000 0.432 282 E N -0.045 119.998 120.200 -0.262 0.000 2.110 282 E HA -0.179 4.169 4.350 -0.003 0.000 0.193 282 E C 1.984 178.519 176.600 -0.108 0.000 0.988 282 E CA 0.908 57.271 56.400 -0.061 0.000 0.804 282 E CB -0.260 29.467 29.700 0.044 0.000 0.745 282 E HN 0.342 nan 8.360 nan 0.000 0.458 283 N N -0.127 118.418 118.700 -0.258 0.000 2.188 283 N HA -0.166 4.572 4.740 -0.003 0.000 0.184 283 N C 1.749 176.958 175.510 -0.501 0.000 1.018 283 N CA 1.128 53.946 53.050 -0.386 0.000 0.858 283 N CB -0.224 37.709 38.487 -0.923 0.000 0.989 283 N HN 0.286 nan 8.380 nan 0.000 0.426 284 H N 0.902 119.604 119.070 -0.614 0.000 2.357 284 H HA -0.049 4.505 4.556 -0.003 0.000 0.301 284 H C 1.791 177.027 175.328 -0.154 0.000 1.082 284 H CA 1.775 57.654 56.048 -0.281 0.000 1.342 284 H CB -0.137 29.476 29.762 -0.249 0.000 1.389 284 H HN 0.283 nan 8.280 nan 0.000 0.511 285 H N -1.448 117.529 119.070 -0.155 0.000 2.353 285 H HA -0.157 4.397 4.556 -0.003 0.000 0.300 285 H C 1.989 177.293 175.328 -0.040 0.000 1.090 285 H CA 1.333 57.277 56.048 -0.174 0.000 1.327 285 H CB -1.106 28.617 29.762 -0.066 0.000 1.383 285 H HN 0.533 nan 8.280 nan 0.000 0.508 286 W N 2.924 124.200 121.300 -0.040 0.000 2.354 286 W HA -0.150 4.508 4.660 -0.003 0.000 0.315 286 W C 2.123 178.623 176.519 -0.032 0.000 1.206 286 W CA 1.068 58.396 57.345 -0.029 0.000 1.290 286 W CB -0.140 29.293 29.460 -0.045 0.000 1.152 286 W HN -0.105 nan 8.180 nan 0.000 0.489 287 R N 0.480 120.809 120.500 -0.285 0.000 2.152 287 R HA -0.063 4.276 4.340 -0.003 0.000 0.232 287 R C 2.253 178.432 176.300 -0.202 0.000 1.117 287 R CA 1.472 57.330 56.100 -0.403 0.000 0.981 287 R CB -1.447 28.733 30.300 -0.201 0.000 0.870 287 R HN 0.222 nan 8.270 nan 0.000 0.451 288 S N 0.988 116.582 115.700 -0.176 0.000 2.368 288 S HA -0.053 4.415 4.470 -0.003 0.000 0.224 288 S C 2.022 176.586 174.600 -0.060 0.000 1.029 288 S CA 1.123 59.231 58.200 -0.153 0.000 0.988 288 S CB -0.119 62.903 63.200 -0.295 0.000 0.838 288 S HN 0.469 nan 8.310 nan 0.000 0.462 289 A N 1.082 123.894 122.820 -0.014 0.000 1.933 289 A HA -0.035 4.284 4.320 -0.003 0.000 0.218 289 A C 2.305 179.962 177.584 0.122 0.000 1.175 289 A CA 1.363 53.457 52.037 0.095 0.000 0.628 289 A CB -0.850 18.256 19.000 0.178 0.000 0.814 289 A HN 0.339 nan 8.150 nan 0.000 0.444 290 V N -0.034 119.882 119.914 0.005 0.000 2.343 290 V HA -0.192 3.926 4.120 -0.003 0.000 0.247 290 V C 2.813 178.916 176.094 0.015 0.000 1.051 290 V CA 1.950 64.237 62.300 -0.023 0.000 1.036 290 V CB -1.429 30.265 31.823 -0.215 0.000 0.654 290 V HN 0.614 nan 8.190 nan 0.000 0.451 291 G N -0.220 108.576 108.800 -0.007 0.000 2.440 291 G HA2 -0.210 3.749 3.960 -0.003 0.000 0.218 291 G HA3 -0.210 3.749 3.960 -0.003 0.000 0.218 291 G C 1.555 176.503 174.900 0.080 0.000 1.154 291 G CA 0.945 46.058 45.100 0.022 0.000 0.767 291 G HN 0.476 nan 8.290 nan 0.000 0.552 292 L N -0.241 121.061 121.223 0.132 0.000 2.156 292 L HA 0.080 4.418 4.340 -0.003 0.000 0.208 292 L C 2.877 179.959 176.870 0.353 0.000 1.095 292 L CA 0.246 55.227 54.840 0.234 0.000 0.770 292 L CB -0.384 41.809 42.059 0.224 0.000 0.914 292 L HN 0.180 nan 8.230 nan 0.000 0.439 293 L N -0.372 121.040 121.223 0.314 0.000 2.017 293 L HA -0.213 4.125 4.340 -0.003 0.000 0.208 293 L C 2.911 179.813 176.870 0.054 0.000 1.073 293 L CA 1.443 56.348 54.840 0.109 0.000 0.745 293 L CB -0.371 41.755 42.059 0.111 0.000 0.894 293 L HN 0.209 nan 8.230 nan 0.000 0.432 294 R N -0.366 120.179 120.500 0.074 0.000 2.075 294 R HA -0.203 4.135 4.340 -0.003 0.000 0.232 294 R C 2.201 178.533 176.300 0.053 0.000 1.126 294 R CA 1.554 57.686 56.100 0.054 0.000 0.963 294 R CB -0.308 30.016 30.300 0.040 0.000 0.858 294 R HN 0.397 nan 8.270 nan 0.000 0.435 295 E N 0.899 121.141 120.200 0.070 0.000 2.106 295 E HA -0.166 4.182 4.350 -0.003 0.000 0.192 295 E C 1.801 178.442 176.600 0.069 0.000 0.984 295 E CA 1.595 58.035 56.400 0.067 0.000 0.806 295 E CB 0.093 29.839 29.700 0.076 0.000 0.750 295 E HN 0.318 nan 8.360 nan 0.000 0.458 296 S N -0.727 115.026 115.700 0.089 0.000 2.428 296 S HA 0.036 4.505 4.470 -0.003 0.000 0.230 296 S C 1.777 176.375 174.600 -0.004 0.000 1.014 296 S CA 0.759 59.000 58.200 0.068 0.000 0.957 296 S CB -0.237 63.037 63.200 0.124 0.000 0.784 296 S HN 0.547 nan 8.310 nan 0.000 0.499 297 G N 1.042 109.831 108.800 -0.018 0.000 2.168 297 G HA2 -0.277 3.681 3.960 -0.003 0.000 0.257 297 G HA3 -0.277 3.681 3.960 -0.003 0.000 0.257 297 G C 0.477 175.333 174.900 -0.073 0.000 0.997 297 G CA 0.515 45.608 45.100 -0.011 0.000 0.708 297 G HN 0.665 nan 8.290 nan 0.000 0.520 298 L N -1.126 119.950 121.223 -0.245 0.000 2.127 298 L HA 0.213 4.552 4.340 -0.003 0.000 0.211 298 L C 1.726 178.230 176.870 -0.609 0.000 1.089 298 L CA 2.093 56.622 54.840 -0.518 0.000 0.757 298 L CB -0.312 41.176 42.059 -0.952 0.000 0.899 298 L HN 0.275 nan 8.230 nan 0.000 0.434 299 F N -1.572 118.368 119.950 -0.015 0.000 2.791 299 F HA 0.236 4.761 4.527 -0.003 0.000 0.308 299 F C 2.042 177.796 175.800 -0.076 0.000 1.138 299 F CA 0.322 58.277 58.000 -0.075 0.000 1.294 299 F CB -0.821 38.099 39.000 -0.134 0.000 0.975 299 F HN 0.067 nan 8.300 nan 0.000 0.512 300 S N -0.369 115.426 115.700 0.159 0.000 2.440 300 S HA -0.246 4.222 4.470 -0.003 0.000 0.238 300 S C 1.862 176.558 174.600 0.159 0.000 1.010 300 S CA 1.654 59.938 58.200 0.139 0.000 0.972 300 S CB -0.849 62.425 63.200 0.122 0.000 0.774 300 S HN 0.629 nan 8.310 nan 0.000 0.501 301 H N 0.673 119.817 119.070 0.123 0.000 2.551 301 H HA 0.398 4.953 4.556 -0.003 0.000 0.266 301 H C 0.665 176.086 175.328 0.156 0.000 0.977 301 H CA -0.232 55.895 56.048 0.131 0.000 1.163 301 H CB -0.505 29.344 29.762 0.145 0.000 1.381 301 H HN 0.379 nan 8.280 nan 0.000 0.581 302 L N 2.779 123.882 121.223 -0.200 0.000 2.399 302 L HA 0.329 4.667 4.340 -0.003 0.000 0.265 302 L C -1.868 175.003 176.870 0.000 0.000 1.089 302 L CA -2.178 52.612 54.840 -0.082 0.000 0.802 302 L CB 1.014 43.030 42.059 -0.071 0.000 1.180 302 L HN 0.019 nan 8.230 nan 0.000 0.454 303 P HA -0.053 nan 4.420 nan 0.000 0.269 303 P C 0.574 177.880 177.300 0.010 0.000 1.215 303 P CA -0.370 62.734 63.100 0.008 0.000 0.780 303 P CB 0.991 32.686 31.700 -0.009 0.000 0.898 304 L N 3.009 124.242 121.223 0.016 0.000 2.013 304 L HA -0.221 4.117 4.340 -0.003 0.000 0.212 304 L C 2.314 179.193 176.870 0.015 0.000 1.073 304 L CA 2.014 56.867 54.840 0.021 0.000 0.753 304 L CB -1.268 40.803 42.059 0.020 0.000 0.890 304 L HN 0.413 nan 8.230 nan 0.000 0.432 305 E N -0.984 119.216 120.200 0.000 0.000 2.130 305 E HA -0.224 4.124 4.350 -0.003 0.000 0.196 305 E C 2.131 178.722 176.600 -0.015 0.000 0.998 305 E CA 1.535 57.929 56.400 -0.010 0.000 0.806 305 E CB -0.143 29.539 29.700 -0.029 0.000 0.738 305 E HN 0.554 nan 8.360 nan 0.000 0.459 306 S N 0.248 115.929 115.700 -0.032 0.000 2.368 306 S HA -0.095 4.373 4.470 -0.003 0.000 0.224 306 S C 1.817 176.471 174.600 0.089 0.000 1.029 306 S CA 0.807 58.983 58.200 -0.041 0.000 0.988 306 S CB -0.068 63.073 63.200 -0.098 0.000 0.838 306 S HN 0.209 nan 8.310 nan 0.000 0.462 307 R N 0.986 121.519 120.500 0.055 0.000 2.092 307 R HA -0.026 4.312 4.340 -0.003 0.000 0.231 307 R C 2.567 178.903 176.300 0.060 0.000 1.119 307 R CA 1.152 57.281 56.100 0.048 0.000 0.970 307 R CB -0.232 30.098 30.300 0.050 0.000 0.864 307 R HN 0.485 nan 8.270 nan 0.000 0.440 308 Q N 0.259 120.094 119.800 0.059 0.000 2.079 308 Q HA -0.207 4.131 4.340 -0.003 0.000 0.200 308 Q C 2.166 178.222 176.000 0.094 0.000 0.974 308 Q CA 1.364 57.208 55.803 0.069 0.000 0.840 308 Q CB 0.002 28.771 28.738 0.051 0.000 0.898 308 Q HN 0.369 nan 8.270 nan 0.000 0.430 309 Q N 0.519 120.376 119.800 0.094 0.000 2.119 309 Q HA -0.183 4.155 4.340 -0.003 0.000 0.201 309 Q C 2.100 178.206 176.000 0.176 0.000 0.972 309 Q CA 1.150 57.023 55.803 0.118 0.000 0.847 309 Q CB -0.043 28.750 28.738 0.091 0.000 0.903 309 Q HN 0.405 nan 8.270 nan 0.000 0.433 310 M N 0.364 120.088 119.600 0.206 0.000 2.080 310 M HA -0.233 4.245 4.480 -0.003 0.000 0.260 310 M C 1.525 177.845 176.300 0.033 0.000 1.068 310 M CA 1.912 57.229 55.300 0.029 0.000 1.109 310 M CB -0.010 32.474 32.600 -0.193 0.000 1.342 310 M HN 0.207 nan 8.290 nan 0.000 0.405 311 E N -0.622 119.644 120.200 0.110 0.000 2.085 311 E HA -0.178 4.170 4.350 -0.003 0.000 0.194 311 E C 1.836 178.668 176.600 0.388 0.000 0.994 311 E CA 1.965 58.517 56.400 0.253 0.000 0.801 311 E CB -0.221 29.601 29.700 0.203 0.000 0.743 311 E HN 0.575 nan 8.360 nan 0.000 0.453 312 T N 1.155 115.855 114.554 0.244 0.000 2.737 312 T HA -0.166 4.183 4.350 -0.003 0.000 0.265 312 T C 1.867 176.553 174.700 -0.023 0.000 1.038 312 T CA 1.172 63.366 62.100 0.157 0.000 1.144 312 T CB -0.161 68.769 68.868 0.103 0.000 0.866 312 T HN 0.188 nan 8.240 nan 0.000 0.434 313 Q N 0.132 119.926 119.800 -0.011 0.000 2.119 313 Q HA 0.054 4.392 4.340 -0.003 0.000 0.201 313 Q C 2.331 178.284 176.000 -0.079 0.000 0.972 313 Q CA 1.003 56.766 55.803 -0.068 0.000 0.847 313 Q CB -0.295 28.407 28.738 -0.059 0.000 0.903 313 Q HN 0.514 nan 8.270 nan 0.000 0.433 314 I N 0.303 120.840 120.570 -0.055 0.000 2.315 314 I HA -0.165 4.004 4.170 -0.003 0.000 0.248 314 I C 2.289 178.281 176.117 -0.209 0.000 1.117 314 I CA 0.972 62.242 61.300 -0.050 0.000 1.404 314 I CB -0.490 37.550 38.000 0.067 0.000 1.071 314 I HN 0.264 nan 8.210 nan 0.000 0.419 315 G N 0.623 109.121 108.800 -0.503 0.000 2.418 315 G HA2 -0.253 3.705 3.960 -0.003 0.000 0.217 315 G HA3 -0.253 3.705 3.960 -0.003 0.000 0.217 315 G C 1.870 176.293 174.900 -0.794 0.000 1.158 315 G CA 0.809 45.012 45.100 -1.496 0.000 0.771 315 G HN 0.480 nan 8.290 nan 0.000 0.545 316 A N 0.402 122.945 122.820 -0.461 0.000 1.933 316 A HA 0.084 4.403 4.320 -0.003 0.000 0.218 316 A C 2.444 179.929 177.584 -0.164 0.000 1.175 316 A CA 1.320 53.211 52.037 -0.244 0.000 0.628 316 A CB -0.354 18.571 19.000 -0.125 0.000 0.814 316 A HN 0.369 nan 8.150 nan 0.000 0.444 317 L N -0.728 120.405 121.223 -0.150 0.000 2.005 317 L HA -0.126 4.212 4.340 -0.003 0.000 0.207 317 L C 2.491 179.282 176.870 -0.132 0.000 1.072 317 L CA 1.252 56.020 54.840 -0.120 0.000 0.744 317 L CB -0.444 41.565 42.059 -0.083 0.000 0.895 317 L HN 0.355 nan 8.230 nan 0.000 0.433 318 I N -0.593 119.906 120.570 -0.117 0.000 2.226 318 I HA -0.291 3.877 4.170 -0.003 0.000 0.245 318 I C 2.327 178.414 176.117 -0.049 0.000 1.100 318 I CA 0.907 62.191 61.300 -0.027 0.000 1.374 318 I CB -0.220 37.811 38.000 0.052 0.000 1.057 318 I HN 0.244 nan 8.210 nan 0.000 0.413 319 L N 0.640 121.779 121.223 -0.139 0.000 2.191 319 L HA -0.154 4.184 4.340 -0.003 0.000 0.212 319 L C 2.725 179.542 176.870 -0.090 0.000 1.103 319 L CA 1.709 56.494 54.840 -0.092 0.000 0.769 319 L CB -1.394 40.585 42.059 -0.132 0.000 0.908 319 L HN 0.247 nan 8.230 nan 0.000 0.438 320 A N -0.349 122.340 122.820 -0.219 0.000 2.121 320 A HA -0.137 4.181 4.320 -0.003 0.000 0.218 320 A C 2.102 179.396 177.584 -0.483 0.000 1.154 320 A CA 1.580 53.233 52.037 -0.640 0.000 0.679 320 A CB -0.653 17.910 19.000 -0.730 0.000 0.795 320 A HN 0.538 nan 8.150 nan 0.000 0.458 321 T N -2.437 112.001 114.554 -0.193 0.000 3.148 321 T HA 0.023 4.371 4.350 -0.003 0.000 0.253 321 T C 0.428 175.147 174.700 0.031 0.000 1.134 321 T CA 0.386 62.449 62.100 -0.061 0.000 1.051 321 T CB -0.396 68.517 68.868 0.074 0.000 0.959 321 T HN 0.292 nan 8.240 nan 0.000 0.525 322 D N 1.268 121.677 120.400 0.015 0.000 2.342 322 D HA 0.059 4.698 4.640 -0.003 0.000 0.260 322 D C 0.996 177.341 176.300 0.076 0.000 1.278 322 D CA -0.676 53.366 54.000 0.070 0.000 0.910 322 D CB 0.304 41.147 40.800 0.071 0.000 1.079 322 D HN 0.130 nan 8.370 nan 0.000 0.496 323 I N 3.591 124.223 120.570 0.103 0.000 2.423 323 I HA -0.255 3.913 4.170 -0.003 0.000 0.254 323 I C 2.177 178.361 176.117 0.112 0.000 1.151 323 I CA 1.481 62.851 61.300 0.118 0.000 1.421 323 I CB -0.291 37.803 38.000 0.157 0.000 1.079 323 I HN 0.501 nan 8.210 nan 0.000 0.431 324 S N 0.169 115.927 115.700 0.097 0.000 2.500 324 S HA -0.123 4.346 4.470 -0.003 0.000 0.239 324 S C 1.789 176.448 174.600 0.098 0.000 0.989 324 S CA 0.685 58.936 58.200 0.085 0.000 0.951 324 S CB -0.523 62.717 63.200 0.065 0.000 0.759 324 S HN 0.569 nan 8.310 nan 0.000 0.523 325 R N 0.382 120.962 120.500 0.133 0.000 2.546 325 R HA 0.268 4.607 4.340 -0.003 0.000 0.320 325 R C 1.842 178.294 176.300 0.252 0.000 1.021 325 R CA 0.188 56.395 56.100 0.179 0.000 1.088 325 R CB -0.088 30.358 30.300 0.243 0.000 1.278 325 R HN 0.599 nan 8.270 nan 0.000 0.557 326 Q N 1.767 121.678 119.800 0.184 0.000 2.181 326 Q HA -0.209 4.129 4.340 -0.003 0.000 0.205 326 Q C 1.804 177.908 176.000 0.172 0.000 0.980 326 Q CA 1.766 57.677 55.803 0.179 0.000 0.862 326 Q CB -0.086 28.726 28.738 0.123 0.000 0.905 326 Q HN 0.373 nan 8.270 nan 0.000 0.429 327 N N -0.312 118.463 118.700 0.125 0.000 2.149 327 N HA -0.225 4.513 4.740 -0.003 0.000 0.188 327 N C 1.328 176.883 175.510 0.075 0.000 1.019 327 N CA 1.515 54.620 53.050 0.091 0.000 0.857 327 N CB 0.003 38.527 38.487 0.062 0.000 0.997 327 N HN 0.440 nan 8.380 nan 0.000 0.426 328 E N -0.581 119.653 120.200 0.057 0.000 2.047 328 E HA -0.185 4.163 4.350 -0.003 0.000 0.191 328 E C 1.769 178.323 176.600 -0.076 0.000 0.987 328 E CA 1.285 57.657 56.400 -0.046 0.000 0.799 328 E CB -0.221 29.398 29.700 -0.135 0.000 0.752 328 E HN 0.504 nan 8.360 nan 0.000 0.449 329 Y N 0.439 120.753 120.300 0.024 0.000 2.200 329 Y HA -0.167 4.382 4.550 -0.003 0.000 0.290 329 Y C 2.266 178.204 175.900 0.063 0.000 1.137 329 Y CA 0.661 58.772 58.100 0.019 0.000 1.163 329 Y CB -0.262 38.182 38.460 -0.027 0.000 0.988 329 Y HN 0.056 nan 8.280 nan 0.000 0.518 330 L N -0.676 120.684 121.223 0.228 0.000 2.046 330 L HA -0.196 4.142 4.340 -0.003 0.000 0.208 330 L C 2.298 179.275 176.870 0.177 0.000 1.077 330 L CA 1.747 56.712 54.840 0.209 0.000 0.747 330 L CB -0.944 41.209 42.059 0.156 0.000 0.896 330 L HN 0.028 nan 8.230 nan 0.000 0.432 331 S N -0.583 115.182 115.700 0.109 0.000 2.368 331 S HA -0.167 4.301 4.470 -0.003 0.000 0.225 331 S C 1.800 176.431 174.600 0.052 0.000 1.030 331 S CA 1.501 59.737 58.200 0.059 0.000 0.999 331 S CB -0.529 62.686 63.200 0.025 0.000 0.844 331 S HN 0.444 nan 8.310 nan 0.000 0.459 332 L N 0.839 122.104 121.223 0.069 0.000 2.027 332 L HA 0.020 4.358 4.340 -0.003 0.000 0.206 332 L C 1.926 178.914 176.870 0.197 0.000 1.074 332 L CA 1.675 56.558 54.840 0.073 0.000 0.745 332 L CB -0.836 41.263 42.059 0.066 0.000 0.898 332 L HN 0.253 nan 8.230 nan 0.000 0.433 333 F N 0.746 120.736 119.950 0.066 0.000 2.102 333 F HA -0.207 4.318 4.527 -0.003 0.000 0.298 333 F C 2.815 178.639 175.800 0.040 0.000 1.105 333 F CA 2.073 60.110 58.000 0.061 0.000 1.239 333 F CB -0.603 38.415 39.000 0.031 0.000 0.991 333 F HN 0.147 nan 8.300 nan 0.000 0.474 334 R N -0.220 120.296 120.500 0.027 0.000 2.091 334 R HA -0.160 4.178 4.340 -0.003 0.000 0.238 334 R C 2.359 178.596 176.300 -0.105 0.000 1.136 334 R CA 1.892 57.931 56.100 -0.101 0.000 0.959 334 R CB -0.537 29.752 30.300 -0.019 0.000 0.856 334 R HN 0.278 nan 8.270 nan 0.000 0.437 335 S N -0.174 115.481 115.700 -0.076 0.000 2.356 335 S HA -0.147 4.322 4.470 -0.003 0.000 0.223 335 S C 1.716 176.224 174.600 -0.153 0.000 1.032 335 S CA 1.050 59.174 58.200 -0.127 0.000 1.005 335 S CB -0.409 62.687 63.200 -0.174 0.000 0.867 335 S HN 0.481 nan 8.310 nan 0.000 0.449 336 H N 1.031 120.042 119.070 -0.099 0.000 2.387 336 H HA 0.043 4.597 4.556 -0.003 0.000 0.299 336 H C 2.112 177.343 175.328 -0.161 0.000 1.090 336 H CA 1.104 57.074 56.048 -0.129 0.000 1.332 336 H CB -0.422 29.256 29.762 -0.141 0.000 1.386 336 H HN 0.317 nan 8.280 nan 0.000 0.516 337 L N 0.323 121.475 121.223 -0.119 0.000 2.093 337 L HA -0.153 4.186 4.340 -0.003 0.000 0.208 337 L C 2.115 178.916 176.870 -0.114 0.000 1.085 337 L CA 0.909 55.641 54.840 -0.179 0.000 0.755 337 L CB -0.212 41.641 42.059 -0.344 0.000 0.904 337 L HN 0.100 nan 8.230 nan 0.000 0.435 338 D N 0.182 120.521 120.400 -0.102 0.000 2.117 338 D HA -0.130 4.508 4.640 -0.003 0.000 0.198 338 D C 2.330 178.596 176.300 -0.057 0.000 0.982 338 D CA 1.140 55.094 54.000 -0.076 0.000 0.828 338 D CB -0.056 40.702 40.800 -0.071 0.000 0.967 338 D HN 0.258 nan 8.370 nan 0.000 0.464 339 R N -0.286 120.182 120.500 -0.052 0.000 2.193 339 R HA 0.118 4.457 4.340 -0.003 0.000 0.213 339 R C 1.360 177.652 176.300 -0.012 0.000 1.055 339 R CA 0.698 56.780 56.100 -0.030 0.000 0.995 339 R CB 0.031 30.314 30.300 -0.030 0.000 0.893 339 R HN 0.141 nan 8.270 nan 0.000 0.459 340 G N 2.729 111.520 108.800 -0.016 0.000 2.249 340 G HA2 -0.252 3.707 3.960 -0.003 0.000 0.273 340 G HA3 -0.252 3.707 3.960 -0.003 0.000 0.273 340 G C 0.071 174.981 174.900 0.016 0.000 1.036 340 G CA 0.701 45.794 45.100 -0.011 0.000 0.824 340 G HN 0.578 nan 8.290 nan 0.000 0.504 341 D N -0.572 119.855 120.400 0.045 0.000 2.424 341 D HA 0.142 4.781 4.640 -0.003 0.000 0.220 341 D C 1.067 177.412 176.300 0.074 0.000 1.150 341 D CA -0.513 53.537 54.000 0.083 0.000 0.831 341 D CB -0.139 40.736 40.800 0.124 0.000 0.981 341 D HN 0.443 nan 8.370 nan 0.000 0.500 342 L N 0.941 122.151 121.223 -0.020 0.000 2.410 342 L HA 0.111 4.449 4.340 -0.003 0.000 0.273 342 L C 0.177 177.124 176.870 0.130 0.000 1.144 342 L CA -0.380 54.393 54.840 -0.112 0.000 0.863 342 L CB 1.036 43.036 42.059 -0.099 0.000 1.140 342 L HN 0.206 nan 8.230 nan 0.000 0.463 343 C N 5.889 125.415 119.300 0.377 0.000 2.258 343 C HA 0.322 4.780 4.460 -0.003 0.000 0.321 343 C C 1.444 176.548 174.990 0.190 0.000 1.168 343 C CA -0.695 58.461 59.018 0.229 0.000 1.531 343 C CB -0.508 27.329 27.740 0.162 0.000 2.095 343 C HN 0.897 nan 8.230 nan 0.000 0.449 344 L N 3.083 124.388 121.223 0.138 0.000 2.456 344 L HA 0.004 4.342 4.340 -0.003 0.000 0.224 344 L C 2.031 178.952 176.870 0.085 0.000 1.148 344 L CA 1.016 55.930 54.840 0.123 0.000 0.825 344 L CB -0.250 41.886 42.059 0.128 0.000 0.937 344 L HN 0.696 nan 8.230 nan 0.000 0.450 345 E N -0.097 120.140 120.200 0.061 0.000 2.481 345 E HA -0.037 4.311 4.350 -0.003 0.000 0.195 345 E C 0.041 176.653 176.600 0.020 0.000 1.047 345 E CA 0.232 56.654 56.400 0.036 0.000 0.867 345 E CB -0.106 29.607 29.700 0.021 0.000 0.858 345 E HN 0.427 nan 8.360 nan 0.000 0.513 346 D N -0.600 119.808 120.400 0.012 0.000 2.249 346 D HA 0.071 4.709 4.640 -0.003 0.000 0.246 346 D C 0.890 177.198 176.300 0.014 0.000 1.114 346 D CA 0.014 53.987 54.000 -0.044 0.000 0.854 346 D CB 1.198 41.880 40.800 -0.196 0.000 1.132 346 D HN -0.281 nan 8.370 nan 0.000 0.461 347 T N 2.851 117.418 114.554 0.022 0.000 2.720 347 T HA -0.152 4.196 4.350 -0.003 0.000 0.268 347 T C 1.812 176.590 174.700 0.129 0.000 1.037 347 T CA 1.132 63.291 62.100 0.098 0.000 1.144 347 T CB -0.068 68.829 68.868 0.047 0.000 0.864 347 T HN 0.356 nan 8.240 nan 0.000 0.444 348 R N 0.094 120.618 120.500 0.039 0.000 2.075 348 R HA 0.030 4.368 4.340 -0.003 0.000 0.232 348 R C 2.341 178.731 176.300 0.149 0.000 1.126 348 R CA 1.320 57.459 56.100 0.066 0.000 0.963 348 R CB -0.414 29.893 30.300 0.012 0.000 0.858 348 R HN 0.632 nan 8.270 nan 0.000 0.435 349 H N -1.113 117.951 119.070 -0.011 0.000 2.357 349 H HA -0.058 4.496 4.556 -0.003 0.000 0.301 349 H C 2.160 177.457 175.328 -0.051 0.000 1.082 349 H CA 1.065 57.066 56.048 -0.078 0.000 1.342 349 H CB 0.137 29.844 29.762 -0.091 0.000 1.389 349 H HN 0.074 nan 8.280 nan 0.000 0.511 350 R N 0.189 120.773 120.500 0.140 0.000 2.096 350 R HA -0.130 4.208 4.340 -0.003 0.000 0.235 350 R C 1.918 178.201 176.300 -0.028 0.000 1.127 350 R CA 1.242 57.376 56.100 0.057 0.000 0.968 350 R CB -0.057 30.289 30.300 0.077 0.000 0.861 350 R HN 0.498 nan 8.270 nan 0.000 0.440 351 H N -0.393 118.679 119.070 0.005 0.000 2.502 351 H HA -0.087 4.467 4.556 -0.003 0.000 0.283 351 H C 1.894 177.193 175.328 -0.048 0.000 1.015 351 H CA 1.097 57.134 56.048 -0.019 0.000 1.298 351 H CB 0.344 30.104 29.762 -0.004 0.000 1.411 351 H HN 0.183 nan 8.280 nan 0.000 0.556 352 L N 0.640 121.884 121.223 0.035 0.000 2.056 352 L HA -0.101 4.237 4.340 -0.003 0.000 0.207 352 L C 2.196 178.958 176.870 -0.180 0.000 1.078 352 L CA 1.132 55.954 54.840 -0.029 0.000 0.749 352 L CB -0.719 41.323 42.059 -0.028 0.000 0.901 352 L HN -0.087 nan 8.230 nan 0.000 0.433 353 V N -0.167 119.615 119.914 -0.221 0.000 2.343 353 V HA -0.284 3.834 4.120 -0.003 0.000 0.247 353 V C 2.610 178.564 176.094 -0.235 0.000 1.051 353 V CA 1.991 64.081 62.300 -0.350 0.000 1.036 353 V CB -0.586 31.007 31.823 -0.382 0.000 0.654 353 V HN 0.451 nan 8.190 nan 0.000 0.451 354 L N -0.698 120.408 121.223 -0.195 0.000 2.093 354 L HA -0.229 4.110 4.340 -0.003 0.000 0.208 354 L C 2.644 179.389 176.870 -0.207 0.000 1.085 354 L CA 1.515 56.239 54.840 -0.194 0.000 0.755 354 L CB -0.509 41.370 42.059 -0.300 0.000 0.904 354 L HN 0.362 nan 8.230 nan 0.000 0.435 355 Q N -0.991 118.692 119.800 -0.196 0.000 2.119 355 Q HA -0.178 4.160 4.340 -0.003 0.000 0.201 355 Q C 2.288 178.096 176.000 -0.321 0.000 0.972 355 Q CA 1.311 56.984 55.803 -0.216 0.000 0.847 355 Q CB -0.017 28.643 28.738 -0.131 0.000 0.903 355 Q HN 0.382 nan 8.270 nan 0.000 0.433 356 M N -0.323 119.044 119.600 -0.388 0.000 2.175 356 M HA -0.048 4.431 4.480 -0.003 0.000 0.264 356 M C 2.220 178.184 176.300 -0.560 0.000 1.063 356 M CA 1.277 56.263 55.300 -0.524 0.000 1.119 356 M CB -1.154 30.902 32.600 -0.907 0.000 1.377 356 M HN 0.236 nan 8.290 nan 0.000 0.415 357 A N 0.180 122.693 122.820 -0.512 0.000 1.902 357 A HA -0.141 4.177 4.320 -0.003 0.000 0.217 357 A C 2.239 179.617 177.584 -0.344 0.000 1.181 357 A CA 1.332 52.972 52.037 -0.662 0.000 0.623 357 A CB -0.867 17.948 19.000 -0.309 0.000 0.818 357 A HN 0.410 nan 8.150 nan 0.000 0.443 358 L N -0.307 120.759 121.223 -0.261 0.000 2.093 358 L HA -0.070 4.269 4.340 -0.003 0.000 0.208 358 L C 2.159 178.885 176.870 -0.239 0.000 1.085 358 L CA 2.015 56.725 54.840 -0.218 0.000 0.755 358 L CB -0.480 41.450 42.059 -0.214 0.000 0.904 358 L HN 0.316 nan 8.230 nan 0.000 0.435 359 K N -1.404 118.821 120.400 -0.291 0.000 2.057 359 K HA -0.182 4.136 4.320 -0.003 0.000 0.207 359 K C 2.155 178.629 176.600 -0.210 0.000 1.049 359 K CA 1.687 57.824 56.287 -0.249 0.000 0.931 359 K CB -0.469 31.851 32.500 -0.300 0.000 0.714 359 K HN 0.433 nan 8.250 nan 0.000 0.440 360 C N 0.426 119.501 119.300 -0.375 0.000 2.432 360 C HA -0.115 4.344 4.460 -0.003 0.000 0.277 360 C C 2.886 177.969 174.990 0.156 0.000 1.249 360 C CA 0.953 59.724 59.018 -0.411 0.000 1.725 360 C CB -0.874 26.224 27.740 -1.070 0.000 2.028 360 C HN 0.561 nan 8.230 nan 0.000 0.477 361 A N 0.162 123.083 122.820 0.167 0.000 1.940 361 A HA -0.248 4.070 4.320 -0.003 0.000 0.219 361 A C 1.839 179.430 177.584 0.013 0.000 1.176 361 A CA 2.349 54.470 52.037 0.140 0.000 0.631 361 A CB -0.649 18.321 19.000 -0.050 0.000 0.814 361 A HN 0.588 nan 8.150 nan 0.000 0.446 362 D N -0.253 120.127 120.400 -0.034 0.000 2.224 362 D HA -0.061 4.577 4.640 -0.003 0.000 0.205 362 D C 1.245 177.675 176.300 0.218 0.000 0.965 362 D CA 1.311 55.328 54.000 0.029 0.000 0.852 362 D CB -0.109 40.684 40.800 -0.010 0.000 0.947 362 D HN 0.626 nan 8.370 nan 0.000 0.494 363 I N -1.576 119.147 120.570 0.256 0.000 3.491 363 I HA 0.252 4.420 4.170 -0.003 0.000 0.332 363 I C 0.998 177.345 176.117 0.382 0.000 1.565 363 I CA -0.499 61.034 61.300 0.388 0.000 1.050 363 I CB -0.097 38.171 38.000 0.448 0.000 1.348 363 I HN 0.008 nan 8.210 nan 0.000 0.506 364 C N -2.297 117.199 119.300 0.326 0.000 2.613 364 C HA 0.279 4.737 4.460 -0.003 0.000 0.273 364 C C 1.743 176.817 174.990 0.139 0.000 1.304 364 C CA -0.099 59.084 59.018 0.274 0.000 1.702 364 C CB -2.216 25.848 27.740 0.540 0.000 1.792 364 C HN 0.639 nan 8.230 nan 0.000 0.588 365 N N 2.821 121.570 118.700 0.081 0.000 2.061 365 N HA -0.111 4.627 4.740 -0.003 0.000 0.193 365 N C -1.157 174.463 175.510 0.184 0.000 1.030 365 N CA 1.652 54.723 53.050 0.035 0.000 0.856 365 N CB -0.663 37.839 38.487 0.025 0.000 1.023 365 N HN 0.455 nan 8.380 nan 0.000 0.424 366 P HA 0.040 nan 4.420 nan 0.000 0.230 366 P C 0.317 177.717 177.300 0.167 0.000 1.158 366 P CA 0.796 64.022 63.100 0.210 0.000 0.769 366 P CB 0.145 31.949 31.700 0.174 0.000 0.807 367 C N -1.164 118.203 119.300 0.111 0.000 2.626 367 C HA 0.195 4.654 4.460 -0.003 0.000 0.266 367 C C 1.253 176.537 174.990 0.489 0.000 1.317 367 C CA -0.300 58.833 59.018 0.192 0.000 1.716 367 C CB -1.219 26.480 27.740 -0.068 0.000 1.819 367 C HN 0.148 nan 8.230 nan 0.000 0.578 368 R N 0.987 121.628 120.500 0.236 0.000 2.546 368 R HA 0.283 4.621 4.340 -0.003 0.000 0.266 368 R C 0.461 176.567 176.300 -0.323 0.000 1.086 368 R CA -0.025 56.056 56.100 -0.031 0.000 1.160 368 R CB -0.061 30.189 30.300 -0.084 0.000 1.138 368 R HN 0.172 nan 8.270 nan 0.000 0.567 369 T N 0.774 115.016 114.554 -0.519 0.000 2.932 369 T HA -0.073 4.275 4.350 -0.003 0.000 0.312 369 T C 1.495 176.162 174.700 -0.056 0.000 1.071 369 T CA -0.191 61.626 62.100 -0.471 0.000 1.128 369 T CB 0.224 69.001 68.868 -0.150 0.000 0.984 369 T HN 0.559 nan 8.240 nan 0.000 0.549 370 W N 3.795 125.051 121.300 -0.074 0.000 2.290 370 W HA -0.233 4.425 4.660 -0.003 0.000 0.318 370 W C 1.617 178.116 176.519 -0.033 0.000 1.248 370 W CA 1.897 59.228 57.345 -0.023 0.000 1.263 370 W CB -0.051 29.393 29.460 -0.027 0.000 1.147 370 W HN 0.804 nan 8.180 nan 0.000 0.494 371 E N 0.403 120.538 120.200 -0.108 0.000 2.160 371 E HA -0.211 4.138 4.350 -0.003 0.000 0.195 371 E C 2.224 178.658 176.600 -0.278 0.000 0.991 371 E CA 1.645 57.905 56.400 -0.233 0.000 0.810 371 E CB -0.722 28.933 29.700 -0.075 0.000 0.742 371 E HN 0.474 nan 8.360 nan 0.000 0.466 372 L N -0.097 121.032 121.223 -0.156 0.000 2.102 372 L HA -0.041 4.297 4.340 -0.003 0.000 0.202 372 L C 2.660 179.516 176.870 -0.024 0.000 1.076 372 L CA 0.686 55.491 54.840 -0.058 0.000 0.761 372 L CB -0.451 41.645 42.059 0.060 0.000 0.921 372 L HN 0.041 nan 8.230 nan 0.000 0.444 373 S N 0.255 115.969 115.700 0.024 0.000 2.374 373 S HA -0.295 4.174 4.470 -0.003 0.000 0.227 373 S C 2.095 176.658 174.600 -0.062 0.000 1.037 373 S CA 1.957 60.234 58.200 0.129 0.000 1.024 373 S CB -0.153 63.123 63.200 0.126 0.000 0.861 373 S HN 0.291 nan 8.310 nan 0.000 0.456 374 K N 0.259 120.340 120.400 -0.532 0.000 2.032 374 K HA -0.177 4.142 4.320 -0.003 0.000 0.209 374 K C 2.367 178.785 176.600 -0.304 0.000 1.048 374 K CA 1.811 57.712 56.287 -0.642 0.000 0.927 374 K CB -0.274 31.525 32.500 -1.168 0.000 0.712 374 K HN 0.525 nan 8.250 nan 0.000 0.441 375 Q N -0.737 118.824 119.800 -0.398 0.000 2.084 375 Q HA -0.183 4.155 4.340 -0.003 0.000 0.202 375 Q C 1.986 177.829 176.000 -0.261 0.000 0.978 375 Q CA 2.015 57.524 55.803 -0.490 0.000 0.844 375 Q CB -0.217 27.927 28.738 -0.991 0.000 0.898 375 Q HN 0.481 nan 8.270 nan 0.000 0.426 376 W N 0.504 121.813 121.300 0.014 0.000 2.358 376 W HA -0.156 4.502 4.660 -0.003 0.000 0.303 376 W C 2.619 179.107 176.519 -0.052 0.000 1.208 376 W CA 0.706 58.122 57.345 0.119 0.000 1.274 376 W CB -0.102 29.469 29.460 0.185 0.000 1.138 376 W HN 0.028 nan 8.180 nan 0.000 0.515 377 S N 0.247 116.034 115.700 0.145 0.000 2.382 377 S HA -0.197 4.271 4.470 -0.003 0.000 0.228 377 S C 1.416 175.924 174.600 -0.153 0.000 1.027 377 S CA 1.555 59.729 58.200 -0.043 0.000 0.991 377 S CB -0.364 62.900 63.200 0.106 0.000 0.823 377 S HN 0.370 nan 8.310 nan 0.000 0.469 378 E N 0.993 121.148 120.200 -0.075 0.000 2.072 378 E HA -0.095 4.254 4.350 -0.003 0.000 0.191 378 E C 2.110 178.608 176.600 -0.170 0.000 0.985 378 E CA 0.820 57.151 56.400 -0.115 0.000 0.801 378 E CB -0.054 29.590 29.700 -0.092 0.000 0.750 378 E HN 0.435 nan 8.360 nan 0.000 0.452 379 K N 0.558 120.892 120.400 -0.110 0.000 2.025 379 K HA -0.083 4.235 4.320 -0.003 0.000 0.207 379 K C 2.255 178.744 176.600 -0.186 0.000 1.049 379 K CA 0.873 57.124 56.287 -0.059 0.000 0.933 379 K CB -0.238 32.340 32.500 0.130 0.000 0.714 379 K HN -0.008 nan 8.250 nan 0.000 0.438 380 V N 1.437 121.109 119.914 -0.403 0.000 2.515 380 V HA -0.207 3.911 4.120 -0.003 0.000 0.250 380 V C 1.714 177.116 176.094 -1.154 0.000 1.058 380 V CA 2.040 63.747 62.300 -0.989 0.000 1.064 380 V CB -0.293 30.620 31.823 -1.516 0.000 0.675 380 V HN 0.380 nan 8.190 nan 0.000 0.461 381 T N -0.394 113.639 114.554 -0.869 0.000 2.904 381 T HA -0.160 4.188 4.350 -0.003 0.000 0.267 381 T C 1.732 175.985 174.700 -0.745 0.000 1.059 381 T CA 1.548 63.092 62.100 -0.927 0.000 1.137 381 T CB -0.153 68.236 68.868 -0.798 0.000 0.879 381 T HN 0.702 nan 8.240 nan 0.000 0.467 382 E N 1.135 121.085 120.200 -0.417 0.000 2.077 382 E HA -0.209 4.140 4.350 -0.003 0.000 0.193 382 E C 2.188 178.756 176.600 -0.053 0.000 0.989 382 E CA 1.206 57.508 56.400 -0.163 0.000 0.800 382 E CB -0.025 29.616 29.700 -0.098 0.000 0.746 382 E HN 0.590 nan 8.360 nan 0.000 0.452 383 E N -0.739 119.391 120.200 -0.117 0.000 2.072 383 E HA -0.172 4.176 4.350 -0.003 0.000 0.191 383 E C 1.843 178.571 176.600 0.214 0.000 0.985 383 E CA 0.996 57.422 56.400 0.043 0.000 0.801 383 E CB -0.078 29.630 29.700 0.012 0.000 0.750 383 E HN 0.244 nan 8.360 nan 0.000 0.452 384 F N 0.222 120.118 119.950 -0.090 0.000 2.069 384 F HA -0.184 4.341 4.527 -0.002 0.000 0.298 384 F C 2.189 178.083 175.800 0.157 0.000 1.113 384 F CA 0.866 58.844 58.000 -0.036 0.000 1.214 384 F CB -1.126 37.774 39.000 -0.166 0.000 0.978 384 F HN 0.123 nan 8.300 nan 0.000 0.474 385 F N -0.423 119.641 119.950 0.191 0.000 2.269 385 F HA -0.187 4.338 4.527 -0.003 0.000 0.301 385 F C 2.740 178.591 175.800 0.085 0.000 1.082 385 F CA 1.094 59.148 58.000 0.090 0.000 1.360 385 F CB -1.665 37.356 39.000 0.034 0.000 1.041 385 F HN 0.232 nan 8.300 nan 0.000 0.512 386 H N 0.381 119.585 119.070 0.224 0.000 2.389 386 H HA -0.161 4.393 4.556 -0.003 0.000 0.299 386 H C 2.223 177.612 175.328 0.102 0.000 1.081 386 H CA 1.722 57.848 56.048 0.131 0.000 1.345 386 H CB -0.054 29.763 29.762 0.091 0.000 1.393 386 H HN 0.375 nan 8.280 nan 0.000 0.520 387 Q N 0.277 120.102 119.800 0.041 0.000 2.084 387 Q HA -0.090 4.249 4.340 -0.003 0.000 0.202 387 Q C 2.451 178.453 176.000 0.003 0.000 0.978 387 Q CA 1.527 57.279 55.803 -0.085 0.000 0.844 387 Q CB -0.314 28.387 28.738 -0.061 0.000 0.898 387 Q HN 0.540 nan 8.270 nan 0.000 0.426 388 G N 0.549 109.397 108.800 0.081 0.000 2.422 388 G HA2 -0.264 3.694 3.960 -0.003 0.000 0.218 388 G HA3 -0.264 3.694 3.960 -0.003 0.000 0.218 388 G C 0.948 175.869 174.900 0.036 0.000 1.146 388 G CA 1.014 46.162 45.100 0.081 0.000 0.769 388 G HN 0.384 nan 8.290 nan 0.000 0.547 389 D N 0.623 121.019 120.400 -0.006 0.000 2.117 389 D HA -0.066 4.573 4.640 -0.003 0.000 0.197 389 D C 2.548 178.839 176.300 -0.015 0.000 0.987 389 D CA 0.477 54.462 54.000 -0.024 0.000 0.829 389 D CB -0.141 40.637 40.800 -0.037 0.000 0.961 389 D HN 0.383 nan 8.370 nan 0.000 0.460 390 I N 1.050 121.605 120.570 -0.027 0.000 2.202 390 I HA -0.219 3.949 4.170 -0.003 0.000 0.242 390 I C 2.222 178.481 176.117 0.236 0.000 1.091 390 I CA 1.070 62.451 61.300 0.135 0.000 1.368 390 I CB -0.246 37.829 38.000 0.125 0.000 1.058 390 I HN -0.029 nan 8.210 nan 0.000 0.410 391 E N 0.850 121.177 120.200 0.213 0.000 2.110 391 E HA -0.280 4.068 4.350 -0.003 0.000 0.193 391 E C 2.149 178.791 176.600 0.068 0.000 0.988 391 E CA 1.194 57.704 56.400 0.182 0.000 0.804 391 E CB -0.105 29.704 29.700 0.183 0.000 0.745 391 E HN 0.381 nan 8.360 nan 0.000 0.458 392 K N 1.575 121.990 120.400 0.025 0.000 2.057 392 K HA -0.181 4.137 4.320 -0.003 0.000 0.206 392 K C 2.175 178.657 176.600 -0.197 0.000 1.050 392 K CA 1.243 57.505 56.287 -0.041 0.000 0.935 392 K CB 0.025 32.524 32.500 -0.002 0.000 0.715 392 K HN -0.118 nan 8.250 nan 0.000 0.439 393 K N -0.438 119.838 120.400 -0.207 0.000 2.097 393 K HA -0.160 4.158 4.320 -0.003 0.000 0.206 393 K C 0.717 176.843 176.600 -0.790 0.000 1.049 393 K CA 1.468 57.487 56.287 -0.447 0.000 0.933 393 K CB 0.011 32.271 32.500 -0.400 0.000 0.717 393 K HN 0.224 nan 8.250 nan 0.000 0.442 394 Y N 0.093 120.234 120.300 -0.266 0.000 2.658 394 Y HA 0.164 4.712 4.550 -0.003 0.000 0.276 394 Y C -0.526 175.270 175.900 -0.174 0.000 1.167 394 Y CA -0.475 57.491 58.100 -0.224 0.000 1.230 394 Y CB 0.235 38.662 38.460 -0.054 0.000 1.144 394 Y HN 0.131 nan 8.280 nan 0.000 0.529 395 H N -0.460 118.653 119.070 0.073 0.000 2.692 395 H HA -0.197 4.357 4.556 -0.003 0.000 0.316 395 H C 0.643 175.998 175.328 0.045 0.000 1.176 395 H CA 0.952 57.027 56.048 0.045 0.000 1.142 395 H CB -1.660 28.119 29.762 0.028 0.000 1.475 395 H HN 0.510 nan 8.280 nan 0.000 0.423 396 L N -0.563 120.718 121.223 0.097 0.000 2.585 396 L HA 0.273 4.611 4.340 -0.003 0.000 0.226 396 L C 1.389 178.277 176.870 0.030 0.000 1.113 396 L CA 0.594 55.455 54.840 0.036 0.000 0.876 396 L CB 0.530 42.571 42.059 -0.030 0.000 1.072 396 L HN 0.568 nan 8.230 nan 0.000 0.468 397 G N 0.860 109.694 108.800 0.057 0.000 3.190 397 G HA2 -0.140 3.818 3.960 -0.003 0.000 0.686 397 G HA3 -0.140 3.818 3.960 -0.003 0.000 0.686 397 G C -0.689 174.246 174.900 0.059 0.000 1.033 397 G CA -0.946 44.184 45.100 0.049 0.000 0.797 397 G HN -0.134 nan 8.290 nan 0.000 0.567 398 V N 3.017 122.967 119.914 0.058 0.000 2.488 398 V HA 0.453 4.571 4.120 -0.003 0.000 0.277 398 V C 1.272 177.399 176.094 0.056 0.000 1.046 398 V CA 0.103 62.443 62.300 0.066 0.000 0.986 398 V CB 1.282 33.138 31.823 0.056 0.000 0.989 398 V HN 0.940 nan 8.190 nan 0.000 0.475 399 S N 6.692 122.431 115.700 0.065 0.000 2.584 399 S HA 0.261 4.730 4.470 -0.003 0.000 0.270 399 S C -2.198 172.407 174.600 0.008 0.000 1.346 399 S CA -0.587 57.633 58.200 0.034 0.000 1.018 399 S CB 0.556 63.775 63.200 0.032 0.000 0.899 399 S HN 0.625 nan 8.310 nan 0.000 0.542 400 P HA 0.201 nan 4.420 nan 0.000 0.268 400 P C 0.237 177.503 177.300 -0.057 0.000 1.205 400 P CA 0.181 63.270 63.100 -0.017 0.000 0.771 400 P CB 0.163 31.850 31.700 -0.022 0.000 0.858 401 L N -0.227 121.003 121.223 0.013 0.000 5.081 401 L HA -0.277 4.061 4.340 -0.003 0.000 0.423 401 L C 0.620 177.601 176.870 0.186 0.000 1.019 401 L CA 0.393 55.270 54.840 0.061 0.000 1.223 401 L CB -2.565 39.433 42.059 -0.101 0.000 1.940 401 L HN 0.431 nan 8.230 nan 0.000 0.675 402 C N -0.895 118.499 119.300 0.157 0.000 3.038 402 C HA 0.203 4.661 4.460 -0.003 0.000 0.279 402 C C 1.111 176.234 174.990 0.223 0.000 1.276 402 C CA -0.247 58.942 59.018 0.285 0.000 1.697 402 C CB -0.297 27.518 27.740 0.125 0.000 2.032 402 C HN 0.348 nan 8.230 nan 0.000 0.636 403 D N 1.792 122.237 120.400 0.075 0.000 2.380 403 D HA 0.086 4.725 4.640 -0.003 0.000 0.230 403 D C 1.406 177.401 176.300 -0.509 0.000 1.154 403 D CA -0.074 53.849 54.000 -0.129 0.000 0.859 403 D CB 0.618 41.403 40.800 -0.025 0.000 1.045 403 D HN 0.504 nan 8.370 nan 0.000 0.495 404 R N 3.222 123.104 120.500 -1.030 0.000 2.285 404 R HA -0.071 4.267 4.340 -0.003 0.000 0.213 404 R C 0.676 176.510 176.300 -0.777 0.000 1.068 404 R CA 0.981 56.152 56.100 -1.549 0.000 1.004 404 R CB -0.114 29.337 30.300 -1.415 0.000 0.873 404 R HN 0.417 nan 8.270 nan 0.000 0.467 405 H N 0.359 119.250 119.070 -0.298 0.000 2.547 405 H HA 0.084 4.638 4.556 -0.003 0.000 0.272 405 H C 1.295 176.570 175.328 -0.089 0.000 0.971 405 H CA 1.625 57.584 56.048 -0.149 0.000 1.245 405 H CB 0.937 30.637 29.762 -0.103 0.000 1.440 405 H HN 0.508 nan 8.280 nan 0.000 0.540 406 T N -2.633 111.927 114.554 0.010 0.000 2.986 406 T HA 0.185 4.533 4.350 -0.003 0.000 0.264 406 T C 0.438 175.160 174.700 0.035 0.000 0.964 406 T CA -0.303 61.816 62.100 0.031 0.000 0.895 406 T CB 0.741 69.633 68.868 0.040 0.000 1.163 406 T HN 0.058 nan 8.240 nan 0.000 0.517 407 E N 2.117 122.332 120.200 0.024 0.000 2.155 407 E HA 0.499 4.847 4.350 -0.003 0.000 0.264 407 E C -0.961 175.743 176.600 0.173 0.000 0.886 407 E CA -0.484 55.979 56.400 0.105 0.000 0.752 407 E CB 1.818 31.613 29.700 0.157 0.000 1.133 407 E HN 0.253 nan 8.360 nan 0.000 0.414 408 S N 3.244 119.033 115.700 0.147 0.000 2.565 408 S HA 0.118 4.586 4.470 -0.003 0.000 0.276 408 S C 1.150 175.835 174.600 0.142 0.000 1.326 408 S CA -0.451 57.844 58.200 0.159 0.000 1.045 408 S CB 0.568 63.841 63.200 0.121 0.000 0.918 408 S HN 0.721 nan 8.310 nan 0.000 0.505 409 I N 4.661 125.308 120.570 0.129 0.000 2.361 409 I HA -0.107 4.062 4.170 -0.003 0.000 0.251 409 I C 2.110 178.050 176.117 -0.295 0.000 1.133 409 I CA 1.799 63.044 61.300 -0.091 0.000 1.413 409 I CB -0.560 37.386 38.000 -0.090 0.000 1.073 409 I HN 0.835 nan 8.210 nan 0.000 0.424 410 A N 1.047 123.815 122.820 -0.086 0.000 1.877 410 A HA -0.225 4.094 4.320 -0.003 0.000 0.216 410 A C 2.033 179.581 177.584 -0.060 0.000 1.186 410 A CA 1.954 53.976 52.037 -0.025 0.000 0.620 410 A CB -0.819 18.344 19.000 0.272 0.000 0.822 410 A HN 0.534 nan 8.150 nan 0.000 0.443 411 N N -0.027 118.686 118.700 0.021 0.000 2.244 411 N HA -0.052 4.687 4.740 -0.003 0.000 0.183 411 N C 1.680 177.207 175.510 0.028 0.000 1.016 411 N CA 1.257 54.337 53.050 0.049 0.000 0.866 411 N CB -0.354 38.184 38.487 0.084 0.000 0.980 411 N HN 0.571 nan 8.380 nan 0.000 0.430 412 I N 1.283 121.843 120.570 -0.017 0.000 2.202 412 I HA -0.247 3.922 4.170 -0.003 0.000 0.242 412 I C 2.282 178.375 176.117 -0.041 0.000 1.091 412 I CA 0.988 62.285 61.300 -0.005 0.000 1.368 412 I CB -0.131 37.848 38.000 -0.035 0.000 1.058 412 I HN 0.053 nan 8.210 nan 0.000 0.410 413 Q N 0.539 120.194 119.800 -0.243 0.000 2.079 413 Q HA -0.117 4.222 4.340 -0.003 0.000 0.200 413 Q C 2.319 178.297 176.000 -0.037 0.000 0.974 413 Q CA 1.608 57.257 55.803 -0.257 0.000 0.840 413 Q CB -0.345 27.850 28.738 -0.905 0.000 0.898 413 Q HN 0.562 nan 8.270 nan 0.000 0.430 414 I N 0.204 120.748 120.570 -0.045 0.000 2.179 414 I HA -0.217 3.951 4.170 -0.003 0.000 0.242 414 I C 2.307 178.448 176.117 0.039 0.000 1.088 414 I CA 1.334 62.662 61.300 0.047 0.000 1.357 414 I CB -0.668 37.377 38.000 0.075 0.000 1.051 414 I HN 0.226 nan 8.210 nan 0.000 0.409 415 G N 0.580 109.439 108.800 0.099 0.000 2.418 415 G HA2 -0.309 3.649 3.960 -0.003 0.000 0.217 415 G HA3 -0.309 3.649 3.960 -0.003 0.000 0.217 415 G C 1.594 176.633 174.900 0.232 0.000 1.158 415 G CA 0.492 45.703 45.100 0.185 0.000 0.771 415 G HN 0.323 nan 8.290 nan 0.000 0.545 416 F N 1.343 121.339 119.950 0.076 0.000 2.095 416 F HA -0.011 4.514 4.527 -0.003 0.000 0.298 416 F C 2.702 178.545 175.800 0.073 0.000 1.104 416 F CA 1.605 59.657 58.000 0.086 0.000 1.232 416 F CB -0.215 38.810 39.000 0.042 0.000 0.987 416 F HN 0.083 nan 8.300 nan 0.000 0.475 417 M N -0.688 118.866 119.600 -0.077 0.000 2.132 417 M HA -0.175 4.303 4.480 -0.003 0.000 0.263 417 M C 1.976 178.181 176.300 -0.159 0.000 1.065 417 M CA 2.081 57.277 55.300 -0.172 0.000 1.122 417 M CB -0.757 31.843 32.600 0.001 0.000 1.365 417 M HN 0.072 nan 8.290 nan 0.000 0.411 418 T N -0.610 113.826 114.554 -0.196 0.000 2.770 418 T HA -0.118 4.230 4.350 -0.003 0.000 0.263 418 T C 1.399 175.886 174.700 -0.355 0.000 1.039 418 T CA 1.356 63.242 62.100 -0.357 0.000 1.142 418 T CB -0.295 68.170 68.868 -0.671 0.000 0.868 418 T HN 0.415 nan 8.240 nan 0.000 0.435 419 Y N -0.265 120.049 120.300 0.024 0.000 2.503 419 Y HA 0.391 4.939 4.550 -0.003 0.000 0.278 419 Y C 1.916 177.829 175.900 0.022 0.000 1.111 419 Y CA 0.006 58.127 58.100 0.035 0.000 1.270 419 Y CB 0.204 38.701 38.460 0.060 0.000 1.063 419 Y HN 0.076 nan 8.280 nan 0.000 0.548 420 L N -2.150 119.120 121.223 0.077 0.000 2.515 420 L HA 0.032 4.370 4.340 -0.003 0.000 0.202 420 L C 1.919 178.746 176.870 -0.071 0.000 1.056 420 L CA 0.101 54.950 54.840 0.015 0.000 0.847 420 L CB -0.261 41.824 42.059 0.044 0.000 1.131 420 L HN -0.103 nan 8.230 nan 0.000 0.484 421 V N 0.197 119.957 119.914 -0.257 0.000 2.255 421 V HA -0.206 3.912 4.120 -0.003 0.000 0.243 421 V C 2.271 178.459 176.094 0.157 0.000 1.038 421 V CA 1.800 64.053 62.300 -0.077 0.000 1.008 421 V CB -0.473 31.173 31.823 -0.294 0.000 0.645 421 V HN 0.385 nan 8.190 nan 0.000 0.449 422 E N 0.080 120.309 120.200 0.049 0.000 2.085 422 E HA -0.202 4.147 4.350 -0.003 0.000 0.194 422 E C -0.133 176.548 176.600 0.134 0.000 0.994 422 E CA 1.747 58.207 56.400 0.101 0.000 0.801 422 E CB -1.177 28.541 29.700 0.030 0.000 0.743 422 E HN 0.543 nan 8.360 nan 0.000 0.453 423 P HA -0.164 nan 4.420 nan 0.000 0.215 423 P C 1.579 178.952 177.300 0.123 0.000 1.157 423 P CA 0.820 63.984 63.100 0.107 0.000 0.863 423 P CB 0.008 31.770 31.700 0.104 0.000 0.787 424 L N -1.493 119.795 121.223 0.109 0.000 2.017 424 L HA -0.086 4.253 4.340 -0.003 0.000 0.208 424 L C 2.045 178.914 176.870 -0.002 0.000 1.073 424 L CA 1.927 56.786 54.840 0.032 0.000 0.745 424 L CB -1.437 40.567 42.059 -0.092 0.000 0.894 424 L HN -0.155 nan 8.230 nan 0.000 0.432 425 F N -0.711 119.300 119.950 0.103 0.000 2.502 425 F HA -0.082 4.443 4.527 -0.003 0.000 0.298 425 F C 2.274 178.177 175.800 0.172 0.000 1.111 425 F CA 1.300 59.387 58.000 0.145 0.000 1.445 425 F CB -0.822 38.222 39.000 0.074 0.000 1.081 425 F HN 0.049 nan 8.300 nan 0.000 0.558 426 T N -0.954 113.749 114.554 0.249 0.000 2.812 426 T HA -0.107 4.242 4.350 -0.003 0.000 0.264 426 T C 1.890 176.665 174.700 0.125 0.000 1.042 426 T CA 1.090 63.286 62.100 0.160 0.000 1.140 426 T CB -0.063 68.870 68.868 0.108 0.000 0.870 426 T HN 0.094 nan 8.240 nan 0.000 0.445 427 E N 0.460 120.744 120.200 0.139 0.000 2.106 427 E HA -0.088 4.261 4.350 -0.003 0.000 0.192 427 E C 1.873 178.573 176.600 0.168 0.000 0.984 427 E CA 0.571 57.023 56.400 0.086 0.000 0.806 427 E CB -0.327 29.458 29.700 0.141 0.000 0.750 427 E HN 0.632 nan 8.360 nan 0.000 0.458 428 W N 1.491 122.879 121.300 0.147 0.000 2.363 428 W HA -0.154 4.504 4.660 -0.003 0.000 0.296 428 W C 1.943 178.543 176.519 0.135 0.000 1.212 428 W CA 1.849 59.303 57.345 0.181 0.000 1.260 428 W CB -0.072 29.319 29.460 -0.114 0.000 1.131 428 W HN 0.041 nan 8.180 nan 0.000 0.530 429 A N 1.077 123.966 122.820 0.115 0.000 2.019 429 A HA -0.181 4.137 4.320 -0.003 0.000 0.219 429 A C 2.007 179.523 177.584 -0.113 0.000 1.164 429 A CA 1.483 53.517 52.037 -0.005 0.000 0.644 429 A CB -0.698 18.349 19.000 0.078 0.000 0.805 429 A HN 0.385 nan 8.150 nan 0.000 0.449 430 R N -2.001 118.440 120.500 -0.099 0.000 2.090 430 R HA -0.039 4.299 4.340 -0.003 0.000 0.228 430 R C 1.980 178.162 176.300 -0.195 0.000 1.110 430 R CA 1.460 57.477 56.100 -0.138 0.000 0.973 430 R CB -0.423 29.791 30.300 -0.143 0.000 0.869 430 R HN 0.604 nan 8.270 nan 0.000 0.440 431 F N 0.872 120.585 119.950 -0.396 0.000 2.098 431 F HA 0.027 4.552 4.527 -0.003 0.000 0.294 431 F C 0.955 176.475 175.800 -0.467 0.000 1.107 431 F CA 1.011 58.745 58.000 -0.444 0.000 1.234 431 F CB 0.018 38.737 39.000 -0.469 0.000 1.002 431 F HN -0.233 nan 8.300 nan 0.000 0.472 432 S N 0.875 116.081 115.700 -0.825 0.000 2.426 432 S HA 0.203 4.671 4.470 -0.003 0.000 0.236 432 S C -0.390 173.978 174.600 -0.387 0.000 1.368 432 S CA -0.722 57.034 58.200 -0.740 0.000 1.154 432 S CB -1.044 61.723 63.200 -0.722 0.000 1.037 432 S HN 0.431 nan 8.310 nan 0.000 0.481 433 N N 3.883 122.402 118.700 -0.302 0.000 3.050 433 N HA 0.094 4.832 4.740 -0.003 0.000 0.289 433 N C 0.294 175.728 175.510 -0.127 0.000 1.209 433 N CA -0.022 52.923 53.050 -0.173 0.000 1.154 433 N CB 0.109 38.503 38.487 -0.154 0.000 1.444 433 N HN 0.667 nan 8.380 nan 0.000 0.529 434 T N -1.415 113.083 114.554 -0.094 0.000 2.807 434 T HA 0.351 4.700 4.350 -0.003 0.000 0.277 434 T C 1.262 175.945 174.700 -0.028 0.000 1.006 434 T CA -0.752 61.315 62.100 -0.056 0.000 1.006 434 T CB 1.470 70.314 68.868 -0.040 0.000 1.274 434 T HN 0.204 nan 8.240 nan 0.000 0.569 435 R N -0.700 119.790 120.500 -0.017 0.000 2.092 435 R HA 0.034 4.372 4.340 -0.003 0.000 0.231 435 R C 2.219 178.509 176.300 -0.017 0.000 1.119 435 R CA 0.928 57.020 56.100 -0.012 0.000 0.970 435 R CB -0.723 29.577 30.300 -0.000 0.000 0.864 435 R HN 0.469 nan 8.270 nan 0.000 0.440 436 L N 0.864 122.079 121.223 -0.013 0.000 2.017 436 L HA -0.138 4.200 4.340 -0.003 0.000 0.208 436 L C 1.955 178.782 176.870 -0.072 0.000 1.073 436 L CA 1.854 56.657 54.840 -0.061 0.000 0.745 436 L CB -0.501 41.544 42.059 -0.022 0.000 0.894 436 L HN -0.023 nan 8.230 nan 0.000 0.432 437 S N -0.787 114.929 115.700 0.028 0.000 2.382 437 S HA -0.165 4.304 4.470 -0.003 0.000 0.228 437 S C 1.851 176.481 174.600 0.050 0.000 1.027 437 S CA 1.037 59.300 58.200 0.105 0.000 0.991 437 S CB -0.249 63.030 63.200 0.131 0.000 0.823 437 S HN 0.524 nan 8.310 nan 0.000 0.469 438 Q N 0.668 120.471 119.800 0.005 0.000 2.172 438 Q HA 0.033 4.372 4.340 -0.003 0.000 0.200 438 Q C 2.313 178.288 176.000 -0.041 0.000 0.964 438 Q CA 1.106 56.904 55.803 -0.009 0.000 0.855 438 Q CB -1.078 27.650 28.738 -0.018 0.000 0.918 438 Q HN 0.461 nan 8.270 nan 0.000 0.444 439 T N 1.235 115.749 114.554 -0.066 0.000 2.746 439 T HA -0.073 4.275 4.350 -0.003 0.000 0.267 439 T C 1.956 176.600 174.700 -0.094 0.000 1.039 439 T CA 1.128 63.163 62.100 -0.109 0.000 1.142 439 T CB -0.093 68.733 68.868 -0.070 0.000 0.866 439 T HN 0.214 nan 8.240 nan 0.000 0.444 440 M N 0.405 119.944 119.600 -0.100 0.000 2.086 440 M HA 0.006 4.485 4.480 -0.003 0.000 0.261 440 M C 2.256 178.542 176.300 -0.023 0.000 1.067 440 M CA 1.546 56.809 55.300 -0.061 0.000 1.116 440 M CB -0.593 31.868 32.600 -0.231 0.000 1.348 440 M HN 0.187 nan 8.290 nan 0.000 0.407 441 L N -0.360 120.856 121.223 -0.010 0.000 2.131 441 L HA -0.110 4.228 4.340 -0.003 0.000 0.210 441 L C 2.674 179.554 176.870 0.017 0.000 1.092 441 L CA 1.138 55.989 54.840 0.018 0.000 0.759 441 L CB -1.064 41.027 42.059 0.055 0.000 0.903 441 L HN 0.410 nan 8.230 nan 0.000 0.435 442 G N -1.280 107.507 108.800 -0.021 0.000 2.418 442 G HA2 -0.266 3.693 3.960 -0.003 0.000 0.217 442 G HA3 -0.266 3.693 3.960 -0.003 0.000 0.217 442 G C 1.241 176.143 174.900 0.003 0.000 1.158 442 G CA 0.728 45.799 45.100 -0.048 0.000 0.771 442 G HN 0.434 nan 8.290 nan 0.000 0.545 443 H N -0.594 118.531 119.070 0.090 0.000 2.387 443 H HA -0.020 4.535 4.556 -0.003 0.000 0.299 443 H C 2.760 178.169 175.328 0.135 0.000 1.090 443 H CA 0.863 56.995 56.048 0.140 0.000 1.332 443 H CB 0.209 30.096 29.762 0.209 0.000 1.386 443 H HN 0.222 nan 8.280 nan 0.000 0.516 444 V N 0.082 120.118 119.914 0.203 0.000 2.343 444 V HA -0.216 3.903 4.120 -0.003 0.000 0.247 444 V C 2.640 178.816 176.094 0.138 0.000 1.051 444 V CA 1.832 64.217 62.300 0.142 0.000 1.036 444 V CB -1.008 30.837 31.823 0.037 0.000 0.654 444 V HN 0.640 nan 8.190 nan 0.000 0.451 445 G N -0.062 108.798 108.800 0.099 0.000 2.421 445 G HA2 -0.202 3.757 3.960 -0.003 0.000 0.216 445 G HA3 -0.202 3.757 3.960 -0.003 0.000 0.216 445 G C 1.587 176.536 174.900 0.082 0.000 1.171 445 G CA 1.038 46.182 45.100 0.073 0.000 0.775 445 G HN 0.457 nan 8.290 nan 0.000 0.543 446 L N 0.505 121.787 121.223 0.098 0.000 2.005 446 L HA -0.068 4.270 4.340 -0.003 0.000 0.207 446 L C 2.758 179.670 176.870 0.069 0.000 1.072 446 L CA 1.054 55.934 54.840 0.068 0.000 0.744 446 L CB -0.508 41.611 42.059 0.099 0.000 0.895 446 L HN 0.122 nan 8.230 nan 0.000 0.433 447 N N 0.297 119.128 118.700 0.219 0.000 2.166 447 N HA -0.212 4.526 4.740 -0.003 0.000 0.186 447 N C 1.723 177.459 175.510 0.378 0.000 1.019 447 N CA 1.164 54.437 53.050 0.370 0.000 0.856 447 N CB -0.240 38.594 38.487 0.579 0.000 0.993 447 N HN 0.330 nan 8.380 nan 0.000 0.426 448 K N 0.897 121.479 120.400 0.304 0.000 2.057 448 K HA 0.004 4.322 4.320 -0.003 0.000 0.207 448 K C 1.887 178.612 176.600 0.209 0.000 1.049 448 K CA 1.193 57.655 56.287 0.292 0.000 0.931 448 K CB -0.051 32.548 32.500 0.165 0.000 0.714 448 K HN 0.103 nan 8.250 nan 0.000 0.440 449 A N 0.398 123.274 122.820 0.094 0.000 1.969 449 A HA -0.093 4.226 4.320 -0.003 0.000 0.218 449 A C 2.109 179.662 177.584 -0.051 0.000 1.169 449 A CA 1.803 53.852 52.037 0.021 0.000 0.635 449 A CB -0.458 18.531 19.000 -0.019 0.000 0.810 449 A HN 0.341 nan 8.150 nan 0.000 0.445 450 S N -1.290 114.300 115.700 -0.183 0.000 2.382 450 S HA -0.192 4.276 4.470 -0.003 0.000 0.228 450 S C 1.555 175.977 174.600 -0.297 0.000 1.027 450 S CA 1.330 59.248 58.200 -0.470 0.000 0.991 450 S CB -0.460 62.018 63.200 -1.203 0.000 0.823 450 S HN 0.801 nan 8.310 nan 0.000 0.469 451 W N 1.894 123.217 121.300 0.038 0.000 2.388 451 W HA 0.044 4.703 4.660 -0.003 0.000 0.294 451 W C 2.333 178.892 176.519 0.066 0.000 1.212 451 W CA 0.385 57.801 57.345 0.119 0.000 1.271 451 W CB -0.092 29.471 29.460 0.171 0.000 1.126 451 W HN 0.188 nan 8.180 nan 0.000 0.535 452 K N -0.287 120.263 120.400 0.250 0.000 2.148 452 K HA -0.071 4.247 4.320 -0.003 0.000 0.204 452 K C 2.317 178.971 176.600 0.090 0.000 1.050 452 K CA 1.255 57.635 56.287 0.154 0.000 0.942 452 K CB -0.745 31.818 32.500 0.105 0.000 0.724 452 K HN 0.243 nan 8.250 nan 0.000 0.446 453 G N 1.395 110.213 108.800 0.031 0.000 2.408 453 G HA2 -0.178 3.781 3.960 -0.003 0.000 0.217 453 G HA3 -0.178 3.781 3.960 -0.003 0.000 0.217 453 G C 1.108 176.011 174.900 0.005 0.000 1.150 453 G CA 0.276 45.366 45.100 -0.015 0.000 0.776 453 G HN 0.142 nan 8.290 nan 0.000 0.542 454 L N 0.600 121.841 121.223 0.031 0.000 2.855 454 L HA 0.213 4.552 4.340 -0.003 0.000 0.257 454 L C 0.755 177.697 176.870 0.119 0.000 1.206 454 L CA 0.110 54.991 54.840 0.068 0.000 1.042 454 L CB -0.539 41.579 42.059 0.099 0.000 1.321 454 L HN 0.324 nan 8.230 nan 0.000 0.417 455 Q N 0.000 119.855 119.800 0.092 0.000 2.315 455 Q HA 0.000 4.338 4.340 -0.003 0.000 0.214 455 Q CA 0.000 55.858 55.803 0.093 0.000 1.022 455 Q CB 0.000 28.804 28.738 0.110 0.000 1.108 455 Q HN 0.000 nan 8.270 nan 0.000 0.481