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 1toc_1_B DATA FIRST_RESID 16 DATA SEQUENCE IVEGQDAEVG LSPWQVMLFR KPQELLcGAS LISDRWVLTA AHcLTVDDLL DATA SEQUENCE VRIGKHSRTR YRKVEKISML DKIYIHPRYN WENLDRDIAL LKLKRPIELS DATA SEQUENCE DYIHPVCLPD KQTLLHAGFK GRVTGWGNRR ETWEVQPSVL QVVNLPLVER DATA SEQUENCE PVcKASTRIR ITDNMFcAYK KRGDAcEGDS GGPFVMKSNN RWYQMGIVSW DATA SEQUENCE GEXGcRDGKY GFYTHVFRLK KWIQKVIDRL GS 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 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.132 176.117 0.025 0.000 1.063 16 I CA 0.000 61.314 61.300 0.023 0.000 1.566 16 I CB 0.000 37.996 38.000 -0.006 0.000 1.214 17 V N 6.556 126.499 119.914 0.048 0.000 2.479 17 V HA 0.175 4.276 4.120 -0.032 0.000 0.281 17 V C 1.247 177.364 176.094 0.039 0.000 1.031 17 V CA 0.162 62.489 62.300 0.044 0.000 1.038 17 V CB 0.191 32.050 31.823 0.058 0.000 0.981 17 V HN 0.906 nan 8.190 nan 0.000 0.478 18 E N 1.482 121.695 120.200 0.021 0.000 2.971 18 E HA -0.198 4.133 4.350 -0.032 0.000 0.278 18 E C 0.855 177.462 176.600 0.012 0.000 1.009 18 E CA 0.916 57.323 56.400 0.012 0.000 0.862 18 E CB -1.203 28.503 29.700 0.010 0.000 1.436 18 E HN 0.986 nan 8.360 nan 0.000 0.434 19 G N 0.356 109.161 108.800 0.009 0.000 2.509 19 G HA2 0.447 4.388 3.960 -0.032 0.000 0.269 19 G HA3 0.447 4.388 3.960 -0.032 0.000 0.269 19 G C 0.142 175.033 174.900 -0.014 0.000 1.416 19 G CA 0.270 45.371 45.100 0.001 0.000 1.052 19 G HN 0.156 nan 8.290 nan 0.000 0.542 20 Q N -1.404 118.379 119.800 -0.028 0.000 2.511 20 Q HA 0.350 4.671 4.340 -0.032 0.000 0.289 20 Q C -1.771 174.199 176.000 -0.050 0.000 1.021 20 Q CA -1.038 54.747 55.803 -0.030 0.000 0.785 20 Q CB 1.554 30.282 28.738 -0.016 0.000 1.472 20 Q HN 0.323 nan 8.270 nan 0.000 0.411 21 D N 1.059 121.436 120.400 -0.037 0.000 2.493 21 D HA 0.218 4.838 4.640 -0.032 0.000 0.240 21 D C -0.509 175.766 176.300 -0.041 0.000 1.142 21 D CA 0.640 54.615 54.000 -0.042 0.000 0.872 21 D CB 0.883 41.686 40.800 0.005 0.000 1.173 21 D HN 0.612 nan 8.370 nan 0.000 0.467 22 A N 3.419 126.186 122.820 -0.089 0.000 2.331 22 A HA 0.210 4.511 4.320 -0.032 0.000 0.283 22 A C 0.424 178.059 177.584 0.085 0.000 1.142 22 A CA -0.588 51.410 52.037 -0.067 0.000 0.812 22 A CB 0.487 19.382 19.000 -0.175 0.000 1.074 22 A HN 0.492 nan 8.150 nan 0.000 0.497 23 E N 0.936 121.166 120.200 0.050 0.000 2.413 23 E HA 0.169 4.500 4.350 -0.032 0.000 0.263 23 E C -0.322 176.337 176.600 0.099 0.000 1.015 23 E CA -0.211 56.229 56.400 0.067 0.000 0.916 23 E CB 0.602 30.300 29.700 -0.003 0.000 0.947 23 E HN 0.415 nan 8.360 nan 0.000 0.440 24 V N 3.082 123.010 119.914 0.025 0.000 2.557 24 V HA 0.036 4.137 4.120 -0.032 0.000 0.301 24 V C 1.431 177.501 176.094 -0.041 0.000 1.026 24 V CA 1.925 64.189 62.300 -0.060 0.000 1.137 24 V CB 0.197 31.933 31.823 -0.146 0.000 0.917 24 V HN 1.065 nan 8.190 nan 0.000 0.484 25 G N 4.118 112.923 108.800 0.008 0.000 2.179 25 G HA2 -0.297 3.644 3.960 -0.032 0.000 0.260 25 G HA3 -0.297 3.644 3.960 -0.032 0.000 0.260 25 G C 0.611 175.357 174.900 -0.257 0.000 0.977 25 G CA 0.479 45.467 45.100 -0.187 0.000 0.641 25 G HN 0.902 nan 8.290 nan 0.000 0.533 26 L N 1.635 122.739 121.223 -0.199 0.000 2.131 26 L HA 0.124 4.445 4.340 -0.032 0.000 0.210 26 L C 0.733 177.301 176.870 -0.503 0.000 1.092 26 L CA 1.153 55.824 54.840 -0.280 0.000 0.759 26 L CB 0.422 42.368 42.059 -0.188 0.000 0.903 26 L HN -0.178 nan 8.230 nan 0.000 0.435 27 S N 0.640 116.022 115.700 -0.531 0.000 2.112 27 S HA 0.515 4.966 4.470 -0.032 0.000 0.151 27 S C -1.541 172.512 174.600 -0.912 0.000 1.723 27 S CA -1.262 56.397 58.200 -0.903 0.000 1.263 27 S CB -0.129 62.743 63.200 -0.547 0.000 1.194 27 S HN -0.111 nan 8.310 nan 0.000 0.419 28 P HA -0.043 nan 4.420 nan 0.000 0.226 28 P C 0.666 177.790 177.300 -0.293 0.000 1.146 28 P CA 0.772 63.580 63.100 -0.486 0.000 0.773 28 P CB -0.198 31.285 31.700 -0.362 0.000 0.772 29 W N -1.275 120.041 121.300 0.026 0.000 3.211 29 W HA 0.433 5.070 4.660 -0.037 0.000 0.292 29 W C 0.633 177.189 176.519 0.061 0.000 1.268 29 W CA -0.728 56.641 57.345 0.040 0.000 1.702 29 W CB -1.513 27.960 29.460 0.022 0.000 1.092 29 W HN -0.189 nan 8.180 nan 0.000 0.643 30 Q N 1.844 121.709 119.800 0.109 0.000 2.330 30 Q HA 0.272 4.593 4.340 -0.032 0.000 0.279 30 Q C -0.848 175.310 176.000 0.263 0.000 1.024 30 Q CA 0.401 56.322 55.803 0.197 0.000 0.900 30 Q CB 0.941 29.723 28.738 0.072 0.000 1.221 30 Q HN 0.106 nan 8.270 nan 0.000 0.396 31 V N 6.130 126.223 119.914 0.298 0.000 2.488 31 V HA 0.261 4.361 4.120 -0.032 0.000 0.293 31 V C -0.250 176.010 176.094 0.277 0.000 1.027 31 V CA -0.660 61.789 62.300 0.248 0.000 0.862 31 V CB 1.477 33.417 31.823 0.196 0.000 1.008 31 V HN 0.933 nan 8.190 nan 0.000 0.428 32 M N 5.535 125.274 119.600 0.232 0.000 2.243 32 M HA 0.375 4.836 4.480 -0.032 0.000 0.341 32 M C -0.940 175.453 176.300 0.154 0.000 1.130 32 M CA 0.008 55.408 55.300 0.167 0.000 1.162 32 M CB 0.679 33.237 32.600 -0.070 0.000 1.497 32 M HN 0.521 nan 8.290 nan 0.000 0.456 33 L N 6.327 127.635 121.223 0.141 0.000 2.301 33 L HA 0.426 4.746 4.340 -0.032 0.000 0.278 33 L C -1.723 175.214 176.870 0.112 0.000 1.022 33 L CA -0.159 54.753 54.840 0.121 0.000 0.854 33 L CB 0.480 42.593 42.059 0.089 0.000 1.226 33 L HN 0.764 nan 8.230 nan 0.000 0.429 34 F N 4.812 124.757 119.950 -0.008 0.000 2.378 34 F HA 0.500 5.011 4.527 -0.028 0.000 0.325 34 F C 0.512 176.305 175.800 -0.012 0.000 1.097 34 F CA -0.328 57.659 58.000 -0.021 0.000 1.079 34 F CB 0.977 39.956 39.000 -0.035 0.000 1.240 34 F HN 0.501 nan 8.300 nan 0.000 0.519 35 R N 3.480 124.001 120.500 0.036 0.000 2.393 35 R HA 0.268 4.588 4.340 -0.032 0.000 0.315 35 R C 0.611 177.037 176.300 0.209 0.000 0.952 35 R CA -0.571 55.571 56.100 0.070 0.000 0.842 35 R CB 1.276 31.536 30.300 -0.067 0.000 1.163 35 R HN 0.742 nan 8.270 nan 0.000 0.450 36 K N 2.392 122.893 120.400 0.169 0.000 2.293 36 K HA -0.092 4.209 4.320 -0.032 0.000 0.204 36 K C -1.329 175.338 176.600 0.112 0.000 1.045 36 K CA 0.776 57.145 56.287 0.136 0.000 0.933 36 K CB -1.038 31.501 32.500 0.066 0.000 0.736 36 K HN 0.520 nan 8.250 nan 0.000 0.463 37 P HA -0.089 nan 4.420 nan 0.000 0.271 37 P C -0.189 177.134 177.300 0.038 0.000 1.197 37 P CA 0.412 63.523 63.100 0.019 0.000 0.777 37 P CB 0.399 32.096 31.700 -0.004 0.000 0.827 38 Q N 2.127 121.986 119.800 0.099 0.000 2.431 38 Q HA 0.113 4.434 4.340 -0.032 0.000 0.234 38 Q C 0.330 176.292 176.000 -0.063 0.000 1.203 38 Q CA 0.252 56.226 55.803 0.285 0.000 0.902 38 Q CB -0.320 28.646 28.738 0.379 0.000 1.455 38 Q HN 0.222 nan 8.270 nan 0.000 0.515 39 E N 1.992 121.899 120.200 -0.488 0.000 2.445 39 E HA 0.185 4.516 4.350 -0.032 0.000 0.273 39 E C -1.238 174.810 176.600 -0.920 0.000 0.961 39 E CA -0.947 55.110 56.400 -0.571 0.000 0.807 39 E CB 0.708 30.262 29.700 -0.243 0.000 1.362 39 E HN -0.053 nan 8.360 nan 0.000 0.453 40 L N 2.060 122.962 121.223 -0.534 0.000 2.264 40 L HA 0.367 4.688 4.340 -0.032 0.000 0.289 40 L C 0.381 177.142 176.870 -0.183 0.000 1.044 40 L CA -0.649 53.962 54.840 -0.382 0.000 0.807 40 L CB 0.169 42.099 42.059 -0.214 0.000 1.192 40 L HN 0.143 nan 8.230 nan 0.000 0.425 41 L N 4.170 125.312 121.223 -0.135 0.000 2.286 41 L HA 0.308 4.629 4.340 -0.032 0.000 0.203 41 L C 0.710 177.584 176.870 0.007 0.000 1.068 41 L CA 0.993 55.801 54.840 -0.052 0.000 0.811 41 L CB 0.022 42.053 42.059 -0.047 0.000 0.989 41 L HN 0.822 nan 8.230 nan 0.000 0.467 42 c N -3.313 115.309 118.600 0.038 0.000 3.429 42 c HA 0.790 5.341 4.570 -0.032 0.000 0.333 42 c C 0.158 174.342 174.090 0.157 0.000 5.036 42 c CA -0.283 56.097 56.329 0.086 0.000 1.458 42 c CB 1.010 43.548 42.510 0.045 0.000 5.762 42 c HN 0.398 nan 8.230 nan 0.000 0.464 43 G N -0.479 108.422 108.800 0.168 0.000 2.559 43 G HA2 0.869 4.809 3.960 -0.032 0.000 0.291 43 G HA3 0.869 4.809 3.960 -0.032 0.000 0.291 43 G C -1.700 173.315 174.900 0.192 0.000 1.424 43 G CA 0.516 45.757 45.100 0.234 0.000 0.786 43 G HN 1.924 nan 8.290 nan 0.000 0.485 44 A N -0.772 122.176 122.820 0.213 0.000 2.522 44 A HA 0.883 5.184 4.320 -0.032 0.000 0.291 44 A C -0.299 177.416 177.584 0.218 0.000 1.039 44 A CA 0.284 52.436 52.037 0.191 0.000 0.643 44 A CB 0.724 19.824 19.000 0.167 0.000 1.310 44 A HN 2.349 nan 8.150 nan 0.000 0.436 45 S N -0.375 115.447 115.700 0.203 0.000 2.565 45 S HA 0.710 5.161 4.470 -0.032 0.000 0.290 45 S C -0.506 174.224 174.600 0.216 0.000 1.150 45 S CA -0.529 57.808 58.200 0.229 0.000 1.058 45 S CB 1.349 64.630 63.200 0.134 0.000 1.032 45 S HN 1.485 nan 8.310 nan 0.000 0.510 46 L N 3.682 125.060 121.223 0.259 0.000 2.288 46 L HA 0.438 4.759 4.340 -0.032 0.000 0.283 46 L C 0.878 177.854 176.870 0.175 0.000 1.072 46 L CA -0.775 54.189 54.840 0.207 0.000 0.862 46 L CB 0.069 42.244 42.059 0.193 0.000 1.245 46 L HN 0.876 nan 8.230 nan 0.000 0.432 47 I N 0.766 121.429 120.570 0.155 0.000 3.176 47 I HA 0.113 4.264 4.170 -0.032 0.000 0.275 47 I C 0.367 176.550 176.117 0.110 0.000 1.298 47 I CA 0.192 61.558 61.300 0.111 0.000 1.445 47 I CB -0.546 37.509 38.000 0.091 0.000 1.075 47 I HN 0.604 nan 8.210 nan 0.000 0.482 48 S N 0.188 115.970 115.700 0.137 0.000 2.678 48 S HA 0.033 4.483 4.470 -0.032 0.000 0.290 48 S C 0.301 174.958 174.600 0.095 0.000 1.047 48 S CA -0.315 57.951 58.200 0.109 0.000 0.851 48 S CB 0.850 64.157 63.200 0.178 0.000 1.058 48 S HN 0.349 nan 8.310 nan 0.000 0.451 49 D N 1.715 122.137 120.400 0.037 0.000 2.220 49 D HA -0.274 4.347 4.640 -0.032 0.000 0.198 49 D C 1.373 177.671 176.300 -0.004 0.000 1.001 49 D CA 1.683 55.690 54.000 0.012 0.000 0.875 49 D CB -0.158 40.641 40.800 -0.003 0.000 0.921 49 D HN 0.495 nan 8.370 nan 0.000 0.454 50 R N -0.683 119.814 120.500 -0.005 0.000 2.057 50 R HA 0.115 4.436 4.340 -0.032 0.000 0.224 50 R C 0.320 176.482 176.300 -0.230 0.000 1.136 50 R CA 0.666 56.677 56.100 -0.150 0.000 0.968 50 R CB -0.182 30.008 30.300 -0.184 0.000 0.863 50 R HN 0.175 nan 8.270 nan 0.000 0.433 51 W N -0.742 120.561 121.300 0.005 0.000 2.436 51 W HA 0.544 5.203 4.660 -0.001 0.000 0.347 51 W C -0.807 175.730 176.519 0.029 0.000 1.136 51 W CA -0.705 56.646 57.345 0.011 0.000 1.286 51 W CB 1.238 30.704 29.460 0.009 0.000 1.253 51 W HN -0.318 nan 8.180 nan 0.000 0.617 52 V N 3.465 123.594 119.914 0.358 0.000 2.638 52 V HA 0.351 4.452 4.120 -0.032 0.000 0.306 52 V C -1.205 175.036 176.094 0.246 0.000 1.052 52 V CA -1.051 61.394 62.300 0.241 0.000 0.885 52 V CB 1.676 33.601 31.823 0.170 0.000 0.999 52 V HN 0.297 nan 8.190 nan 0.000 0.424 53 L N 4.850 126.193 121.223 0.199 0.000 2.287 53 L HA 0.857 5.178 4.340 -0.032 0.000 0.287 53 L C -0.154 176.820 176.870 0.172 0.000 1.022 53 L CA 0.858 55.808 54.840 0.183 0.000 0.814 53 L CB 1.374 43.526 42.059 0.155 0.000 1.217 53 L HN 0.790 nan 8.230 nan 0.000 0.420 54 T N 3.361 118.016 114.554 0.168 0.000 2.838 54 T HA 0.829 5.160 4.350 -0.032 0.000 0.292 54 T C -1.056 173.715 174.700 0.117 0.000 1.113 54 T CA -0.145 62.036 62.100 0.136 0.000 1.008 54 T CB 1.459 70.391 68.868 0.107 0.000 1.259 54 T HN 0.867 nan 8.240 nan 0.000 0.520 55 A N 1.371 124.240 122.820 0.083 0.000 2.362 55 A HA 0.659 4.960 4.320 -0.032 0.000 0.276 55 A C 1.530 179.085 177.584 -0.047 0.000 1.153 55 A CA 0.255 52.333 52.037 0.068 0.000 0.813 55 A CB -0.059 19.023 19.000 0.135 0.000 1.081 55 A HN 1.148 nan 8.150 nan 0.000 0.507 56 A N 2.301 125.061 122.820 -0.100 0.000 1.869 56 A HA -0.269 4.032 4.320 -0.032 0.000 0.218 56 A C 1.929 179.362 177.584 -0.251 0.000 1.203 56 A CA 2.110 53.968 52.037 -0.298 0.000 0.638 56 A CB -1.300 17.235 19.000 -0.776 0.000 0.831 56 A HN 1.250 nan 8.150 nan 0.000 0.450 57 H N -1.082 117.937 119.070 -0.085 0.000 2.539 57 H HA -0.145 4.393 4.556 -0.030 0.000 0.292 57 H C 1.875 177.252 175.328 0.081 0.000 1.069 57 H CA 1.459 57.591 56.048 0.140 0.000 1.244 57 H CB -0.977 28.946 29.762 0.270 0.000 1.365 57 H HN 0.440 nan 8.280 nan 0.000 0.575 58 c N 0.891 119.152 118.600 -0.565 0.000 2.435 58 c HA 0.107 4.658 4.570 -0.032 0.000 0.279 58 c C 1.688 175.690 174.090 -0.148 0.000 1.321 58 c CA 0.112 56.206 56.329 -0.392 0.000 1.752 58 c CB -0.655 41.711 42.510 -0.241 0.000 1.959 58 c HN 0.375 nan 8.230 nan 0.000 0.500 59 L N -0.714 120.448 121.223 -0.102 0.000 2.347 59 L HA 0.480 4.801 4.340 -0.032 0.000 0.268 59 L C 0.450 177.299 176.870 -0.034 0.000 1.019 59 L CA -0.221 54.591 54.840 -0.047 0.000 0.806 59 L CB 0.475 42.517 42.059 -0.027 0.000 1.339 59 L HN -0.012 nan 8.230 nan 0.000 0.463 60 T N -1.323 113.230 114.554 -0.001 0.000 2.943 60 T HA 0.141 4.472 4.350 -0.032 0.000 0.284 60 T C 1.225 175.924 174.700 -0.002 0.000 1.015 60 T CA -1.086 61.014 62.100 0.001 0.000 1.042 60 T CB 1.001 69.870 68.868 0.002 0.000 1.055 60 T HN -0.043 nan 8.240 nan 0.000 0.500 61 V N 1.896 121.805 119.914 -0.008 0.000 2.636 61 V HA -0.086 4.015 4.120 -0.032 0.000 0.258 61 V C 0.637 176.725 176.094 -0.009 0.000 1.092 61 V CA 1.065 63.356 62.300 -0.016 0.000 1.110 61 V CB -0.940 30.864 31.823 -0.032 0.000 0.685 61 V HN 0.099 nan 8.190 nan 0.000 0.481 62 D N 0.733 121.130 120.400 -0.005 0.000 2.676 62 D HA 0.195 4.816 4.640 -0.032 0.000 0.239 62 D C 0.243 176.547 176.300 0.005 0.000 1.213 62 D CA 0.756 54.755 54.000 -0.002 0.000 0.835 62 D CB 0.506 41.305 40.800 -0.003 0.000 1.009 62 D HN 0.777 nan 8.370 nan 0.000 0.479 63 D N -1.406 119.001 120.400 0.011 0.000 1.979 63 D HA 0.086 4.707 4.640 -0.032 0.000 0.399 63 D C 0.334 176.657 176.300 0.040 0.000 1.016 63 D CA -0.195 53.818 54.000 0.022 0.000 0.928 63 D CB 0.764 41.573 40.800 0.014 0.000 1.739 63 D HN 0.032 nan 8.370 nan 0.000 0.537 64 L N 2.120 123.362 121.223 0.033 0.000 2.326 64 L HA 0.496 4.817 4.340 -0.032 0.000 0.278 64 L C -0.478 176.426 176.870 0.057 0.000 1.092 64 L CA -0.309 54.561 54.840 0.051 0.000 0.810 64 L CB 1.330 43.410 42.059 0.035 0.000 1.153 64 L HN 0.002 nan 8.230 nan 0.000 0.439 65 L N 3.197 124.480 121.223 0.100 0.000 2.370 65 L HA 0.567 4.888 4.340 -0.032 0.000 0.266 65 L C -0.893 176.036 176.870 0.097 0.000 1.002 65 L CA -0.773 54.109 54.840 0.071 0.000 0.818 65 L CB 2.870 44.961 42.059 0.053 0.000 1.325 65 L HN 0.260 nan 8.230 nan 0.000 0.418 66 V N 3.778 123.722 119.914 0.049 0.000 2.304 66 V HA 0.382 4.483 4.120 -0.032 0.000 0.278 66 V C -0.120 175.993 176.094 0.033 0.000 1.018 66 V CA -0.591 61.747 62.300 0.063 0.000 0.814 66 V CB 1.318 33.172 31.823 0.051 0.000 1.021 66 V HN 0.662 nan 8.190 nan 0.000 0.440 67 R N 5.187 125.707 120.500 0.034 0.000 2.234 67 R HA 0.610 4.930 4.340 -0.032 0.000 0.324 67 R C -0.693 175.618 176.300 0.018 0.000 1.054 67 R CA -0.124 55.966 56.100 -0.018 0.000 0.912 67 R CB 1.025 31.280 30.300 -0.074 0.000 1.030 67 R HN 0.572 nan 8.270 nan 0.000 0.455 68 I N 0.974 121.557 120.570 0.022 0.000 2.493 68 I HA 0.325 4.476 4.170 -0.032 0.000 0.298 68 I C 1.001 177.149 176.117 0.052 0.000 0.998 68 I CA -0.430 60.907 61.300 0.061 0.000 1.137 68 I CB 2.046 40.084 38.000 0.064 0.000 1.310 68 I HN 0.885 nan 8.210 nan 0.000 0.445 69 G N 3.694 112.556 108.800 0.104 0.000 2.160 69 G HA2 -0.228 3.712 3.960 -0.032 0.000 0.244 69 G HA3 -0.228 3.712 3.960 -0.032 0.000 0.244 69 G C 0.105 175.065 174.900 0.100 0.000 1.022 69 G CA -0.162 45.003 45.100 0.107 0.000 0.741 69 G HN 0.619 nan 8.290 nan 0.000 0.508 70 K N -1.612 118.870 120.400 0.137 0.000 2.155 70 K HA 0.620 4.921 4.320 -0.032 0.000 0.237 70 K C 1.057 177.894 176.600 0.394 0.000 1.040 70 K CA -0.398 55.953 56.287 0.106 0.000 0.912 70 K CB 0.673 33.092 32.500 -0.136 0.000 1.137 70 K HN 0.311 nan 8.250 nan 0.000 0.498 71 H N -1.308 117.915 119.070 0.254 0.000 1.719 71 H HA 0.075 4.610 4.556 -0.034 0.000 0.154 71 H C -0.094 175.474 175.328 0.400 0.000 1.014 71 H CA -0.007 56.253 56.048 0.353 0.000 1.028 71 H CB 0.491 30.343 29.762 0.150 0.000 0.866 71 H HN 0.474 nan 8.280 nan 0.000 0.314 72 S N 0.999 116.885 115.700 0.311 0.000 2.592 72 S HA 0.169 4.620 4.470 -0.032 0.000 0.271 72 S C 1.376 175.977 174.600 0.002 0.000 1.326 72 S CA -0.301 58.013 58.200 0.190 0.000 1.024 72 S CB 1.417 64.685 63.200 0.114 0.000 0.921 72 S HN 0.501 nan 8.310 nan 0.000 0.527 73 R N 0.857 121.340 120.500 -0.027 0.000 2.073 73 R HA -0.064 4.257 4.340 -0.032 0.000 0.229 73 R C 1.850 178.006 176.300 -0.239 0.000 1.120 73 R CA 2.142 58.048 56.100 -0.323 0.000 0.967 73 R CB -0.535 29.750 30.300 -0.024 0.000 0.862 73 R HN 0.896 nan 8.270 nan 0.000 0.436 74 T N -0.682 113.825 114.554 -0.080 0.000 3.156 74 T HA 0.149 4.479 4.350 -0.032 0.000 0.236 74 T C 1.189 175.895 174.700 0.009 0.000 0.978 74 T CA -0.494 61.596 62.100 -0.018 0.000 1.240 74 T CB -0.233 68.641 68.868 0.011 0.000 0.951 74 T HN -0.204 nan 8.240 nan 0.000 0.420 75 R N 1.331 121.839 120.500 0.013 0.000 2.504 75 R HA -0.046 4.275 4.340 -0.032 0.000 0.291 75 R C 0.988 177.298 176.300 0.017 0.000 0.974 75 R CA -0.223 55.895 56.100 0.030 0.000 1.077 75 R CB 0.425 30.739 30.300 0.023 0.000 0.926 75 R HN 0.216 nan 8.270 nan 0.000 0.407 76 Y N 4.207 124.471 120.300 -0.060 0.000 2.527 76 Y HA -0.171 4.356 4.550 -0.040 0.000 0.461 76 Y C 1.399 177.256 175.900 -0.072 0.000 1.330 76 Y CA 0.367 58.418 58.100 -0.082 0.000 2.062 76 Y CB 0.499 38.907 38.460 -0.086 0.000 1.757 76 Y HN -0.098 nan 8.280 nan 0.000 0.696 77 R N 0.747 120.825 120.500 -0.703 0.000 2.502 77 R HA 0.132 4.453 4.340 -0.032 0.000 0.174 77 R C 0.589 176.742 176.300 -0.245 0.000 1.201 77 R CA 0.288 56.178 56.100 -0.349 0.000 1.151 77 R CB 0.072 30.365 30.300 -0.011 0.000 1.202 77 R HN 0.229 nan 8.270 nan 0.000 0.509 78 K N 1.424 121.696 120.400 -0.215 0.000 2.455 78 K HA 0.277 4.578 4.320 -0.032 0.000 0.206 78 K C 0.440 176.918 176.600 -0.204 0.000 1.027 78 K CA -0.128 56.067 56.287 -0.153 0.000 1.113 78 K CB 0.343 32.786 32.500 -0.095 0.000 0.850 78 K HN 0.193 nan 8.250 nan 0.000 0.503 79 V N 0.671 120.405 119.914 -0.300 0.000 2.599 79 V HA 0.023 4.124 4.120 -0.032 0.000 0.237 79 V C 0.758 176.712 176.094 -0.233 0.000 1.081 79 V CA 0.646 62.741 62.300 -0.342 0.000 1.107 79 V CB -0.489 31.034 31.823 -0.501 0.000 0.808 79 V HN 0.445 nan 8.190 nan 0.000 0.486 80 E N 2.617 122.664 120.200 -0.256 0.000 2.384 80 E HA 0.130 4.460 4.350 -0.032 0.000 0.266 80 E C -0.733 175.804 176.600 -0.106 0.000 1.012 80 E CA -0.238 56.063 56.400 -0.164 0.000 0.901 80 E CB 0.324 29.905 29.700 -0.199 0.000 0.967 80 E HN 0.311 nan 8.360 nan 0.000 0.435 81 K N 4.731 125.103 120.400 -0.047 0.000 2.499 81 K HA 0.306 4.606 4.320 -0.032 0.000 0.215 81 K C 0.160 176.752 176.600 -0.012 0.000 1.041 81 K CA -0.502 55.773 56.287 -0.020 0.000 1.031 81 K CB 0.327 32.822 32.500 -0.008 0.000 1.479 81 K HN 0.574 nan 8.250 nan 0.000 0.518 82 I N 1.150 121.713 120.570 -0.011 0.000 3.245 82 I HA -0.151 4.000 4.170 -0.032 0.000 0.290 82 I C 0.818 176.920 176.117 -0.026 0.000 1.269 82 I CA 0.985 62.269 61.300 -0.027 0.000 1.383 82 I CB 0.288 38.264 38.000 -0.040 0.000 1.337 82 I HN 0.526 nan 8.210 nan 0.000 0.599 83 S N 4.436 120.118 115.700 -0.031 0.000 2.586 83 S HA 0.559 5.010 4.470 -0.032 0.000 0.277 83 S C -1.023 173.560 174.600 -0.029 0.000 1.131 83 S CA -0.867 57.315 58.200 -0.029 0.000 0.848 83 S CB 1.269 64.455 63.200 -0.024 0.000 1.091 83 S HN 0.475 nan 8.310 nan 0.000 0.453 84 M N 3.252 122.830 119.600 -0.037 0.000 2.654 84 M HA 0.572 5.033 4.480 -0.032 0.000 0.310 84 M C -0.447 175.824 176.300 -0.050 0.000 1.211 84 M CA -0.717 54.562 55.300 -0.035 0.000 0.947 84 M CB 1.350 33.927 32.600 -0.038 0.000 1.647 84 M HN 0.539 nan 8.290 nan 0.000 0.481 85 L N -0.247 120.946 121.223 -0.051 0.000 2.635 85 L HA 0.409 4.730 4.340 -0.032 0.000 0.250 85 L C 0.387 177.196 176.870 -0.102 0.000 1.117 85 L CA -0.171 54.620 54.840 -0.080 0.000 0.834 85 L CB 0.537 42.557 42.059 -0.065 0.000 1.544 85 L HN 0.769 nan 8.230 nan 0.000 0.511 86 D N -1.894 118.420 120.400 -0.143 0.000 2.618 86 D HA 0.121 4.742 4.640 -0.032 0.000 0.278 86 D C -0.288 175.915 176.300 -0.163 0.000 1.203 86 D CA 0.562 54.474 54.000 -0.146 0.000 1.073 86 D CB 1.019 41.710 40.800 -0.182 0.000 1.632 86 D HN 0.040 nan 8.370 nan 0.000 0.473 87 K N 0.389 120.642 120.400 -0.246 0.000 2.469 87 K HA 0.524 4.825 4.320 -0.032 0.000 0.254 87 K C -0.952 175.425 176.600 -0.373 0.000 0.939 87 K CA -0.583 55.502 56.287 -0.338 0.000 0.812 87 K CB 2.355 34.552 32.500 -0.505 0.000 1.301 87 K HN 0.111 nan 8.250 nan 0.000 0.433 88 I N 3.120 123.498 120.570 -0.321 0.000 2.410 88 I HA 0.296 4.447 4.170 -0.032 0.000 0.286 88 I C -1.156 174.924 176.117 -0.063 0.000 1.009 88 I CA -0.912 60.300 61.300 -0.147 0.000 1.111 88 I CB 1.040 39.026 38.000 -0.024 0.000 1.262 88 I HN 0.340 nan 8.210 nan 0.000 0.443 89 Y N 6.759 127.180 120.300 0.200 0.000 2.341 89 Y HA 0.577 5.109 4.550 -0.029 0.000 0.338 89 Y C 0.201 176.312 175.900 0.352 0.000 0.965 89 Y CA -1.417 56.825 58.100 0.236 0.000 1.108 89 Y CB 1.547 40.102 38.460 0.159 0.000 1.180 89 Y HN 0.350 nan 8.280 nan 0.000 0.458 90 I N 0.359 121.206 120.570 0.461 0.000 2.693 90 I HA 0.330 4.481 4.170 -0.032 0.000 0.303 90 I C -0.348 175.919 176.117 0.250 0.000 1.025 90 I CA -0.878 60.595 61.300 0.289 0.000 1.086 90 I CB 0.663 38.726 38.000 0.106 0.000 1.268 90 I HN -0.028 nan 8.210 nan 0.000 0.440 91 H N 6.355 125.289 119.070 -0.226 0.000 2.964 91 H HA 0.154 4.690 4.556 -0.032 0.000 0.328 91 H C -1.215 174.075 175.328 -0.062 0.000 1.030 91 H CA -1.059 54.698 56.048 -0.485 0.000 1.445 91 H CB 0.780 30.094 29.762 -0.747 0.000 1.449 91 H HN 0.219 nan 8.280 nan 0.000 0.581 92 P HA -0.068 nan 4.420 nan 0.000 0.218 92 P C 0.528 177.968 177.300 0.234 0.000 1.149 92 P CA 1.383 64.575 63.100 0.153 0.000 0.817 92 P CB 0.240 31.980 31.700 0.068 0.000 0.785 93 R N -0.539 120.194 120.500 0.388 0.000 3.081 93 R HA 0.167 4.488 4.340 -0.032 0.000 0.280 93 R C 0.053 176.410 176.300 0.094 0.000 1.372 93 R CA -0.458 55.745 56.100 0.171 0.000 1.242 93 R CB -0.541 29.807 30.300 0.081 0.000 1.316 93 R HN 0.082 nan 8.270 nan 0.000 0.585 94 Y N 2.267 122.601 120.300 0.056 0.000 2.584 94 Y HA 0.063 4.595 4.550 -0.029 0.000 0.351 94 Y C -0.169 175.769 175.900 0.064 0.000 1.030 94 Y CA -2.195 55.936 58.100 0.052 0.000 1.332 94 Y CB -0.129 38.419 38.460 0.147 0.000 1.148 94 Y HN -0.229 nan 8.280 nan 0.000 0.528 95 N N 7.922 126.469 118.700 -0.255 0.000 3.298 95 N HA -0.008 4.713 4.740 -0.032 0.000 0.292 95 N C 0.370 175.549 175.510 -0.552 0.000 1.271 95 N CA -0.361 52.438 53.050 -0.419 0.000 1.184 95 N CB -0.245 38.072 38.487 -0.283 0.000 1.452 95 N HN 0.829 nan 8.380 nan 0.000 0.534 96 W N 1.929 122.712 121.300 -0.862 0.000 3.304 96 W HA 0.023 4.664 4.660 -0.031 0.000 0.273 96 W C 0.661 176.975 176.519 -0.341 0.000 1.340 96 W CA -0.454 56.494 57.345 -0.662 0.000 1.496 96 W CB -1.058 28.019 29.460 -0.637 0.000 1.043 96 W HN 0.356 nan 8.180 nan 0.000 0.741 97 E N 2.204 122.163 120.200 -0.400 0.000 2.813 97 E HA -0.359 3.972 4.350 -0.032 0.000 0.233 97 E C 1.137 177.534 176.600 -0.338 0.000 0.922 97 E CA 2.846 59.054 56.400 -0.320 0.000 1.351 97 E CB -0.637 28.890 29.700 -0.289 0.000 1.349 97 E HN 0.404 nan 8.360 nan 0.000 0.485 98 N N -0.431 118.055 118.700 -0.357 0.000 2.536 98 N HA 0.084 4.805 4.740 -0.032 0.000 0.286 98 N C -0.413 174.845 175.510 -0.421 0.000 1.577 98 N CA -0.001 52.763 53.050 -0.478 0.000 0.883 98 N CB -0.199 38.017 38.487 -0.452 0.000 1.390 98 N HN 0.316 nan 8.380 nan 0.000 0.491 99 L N -0.491 120.559 121.223 -0.287 0.000 3.833 99 L HA -0.260 4.061 4.340 -0.032 0.000 0.447 99 L C -0.374 176.517 176.870 0.036 0.000 1.213 99 L CA 0.694 55.492 54.840 -0.071 0.000 0.801 99 L CB -1.680 40.382 42.059 0.005 0.000 1.676 99 L HN 0.291 nan 8.230 nan 0.000 0.883 100 D N 1.382 121.754 120.400 -0.048 0.000 2.424 100 D HA 0.251 4.872 4.640 -0.032 0.000 0.244 100 D C 0.819 177.144 176.300 0.043 0.000 1.134 100 D CA 0.175 54.163 54.000 -0.020 0.000 0.881 100 D CB 0.460 41.206 40.800 -0.091 0.000 1.191 100 D HN 0.229 nan 8.370 nan 0.000 0.445 101 R N 2.028 122.521 120.500 -0.011 0.000 3.201 101 R HA -0.171 4.150 4.340 -0.032 0.000 0.254 101 R C -0.777 175.538 176.300 0.025 0.000 0.978 101 R CA 0.393 56.421 56.100 -0.119 0.000 0.661 101 R CB -1.429 28.573 30.300 -0.497 0.000 1.170 101 R HN 0.476 nan 8.270 nan 0.000 0.430 102 D N 1.507 121.977 120.400 0.118 0.000 2.688 102 D HA 0.211 4.832 4.640 -0.032 0.000 0.228 102 D C -0.176 176.141 176.300 0.027 0.000 1.116 102 D CA 0.197 54.265 54.000 0.113 0.000 1.023 102 D CB 0.059 41.033 40.800 0.291 0.000 1.100 102 D HN 0.392 nan 8.370 nan 0.000 0.487 103 I N 0.636 121.158 120.570 -0.079 0.000 2.730 103 I HA 0.656 4.807 4.170 -0.032 0.000 0.298 103 I C -1.623 174.517 176.117 0.038 0.000 1.089 103 I CA -0.603 60.711 61.300 0.022 0.000 1.041 103 I CB 1.939 39.973 38.000 0.056 0.000 1.235 103 I HN 0.178 nan 8.210 nan 0.000 0.423 104 A N 7.095 130.058 122.820 0.239 0.000 2.589 104 A HA 0.689 4.990 4.320 -0.032 0.000 0.296 104 A C -2.086 175.714 177.584 0.360 0.000 1.062 104 A CA -0.512 51.732 52.037 0.346 0.000 0.686 104 A CB 1.525 20.610 19.000 0.142 0.000 1.282 104 A HN 0.621 nan 8.150 nan 0.000 0.404 105 L N 1.902 123.349 121.223 0.373 0.000 2.322 105 L HA 0.562 4.883 4.340 -0.032 0.000 0.281 105 L C -1.035 176.020 176.870 0.307 0.000 1.014 105 L CA -0.576 54.434 54.840 0.283 0.000 0.815 105 L CB 1.639 43.734 42.059 0.060 0.000 1.247 105 L HN 0.636 nan 8.230 nan 0.000 0.421 106 L N 4.102 125.511 121.223 0.311 0.000 2.294 106 L HA 0.422 4.742 4.340 -0.032 0.000 0.283 106 L C -0.044 176.880 176.870 0.089 0.000 1.015 106 L CA -0.499 54.434 54.840 0.155 0.000 0.831 106 L CB 1.507 43.627 42.059 0.101 0.000 1.217 106 L HN 0.490 nan 8.230 nan 0.000 0.420 107 K N 4.679 124.963 120.400 -0.193 0.000 2.292 107 K HA 0.138 4.439 4.320 -0.032 0.000 0.290 107 K C -0.157 176.218 176.600 -0.376 0.000 1.083 107 K CA -0.415 55.487 56.287 -0.642 0.000 0.918 107 K CB 0.382 32.364 32.500 -0.864 0.000 1.089 107 K HN 0.044 nan 8.250 nan 0.000 0.473 108 L N 4.624 125.665 121.223 -0.304 0.000 2.485 108 L HA 0.067 4.388 4.340 -0.032 0.000 0.275 108 L C 1.510 178.256 176.870 -0.205 0.000 1.207 108 L CA -0.019 54.712 54.840 -0.182 0.000 0.855 108 L CB 0.375 42.361 42.059 -0.123 0.000 1.114 108 L HN 0.191 nan 8.230 nan 0.000 0.485 109 K N 2.329 122.644 120.400 -0.142 0.000 2.002 109 K HA -0.046 4.255 4.320 -0.032 0.000 0.209 109 K C 1.466 177.997 176.600 -0.114 0.000 1.048 109 K CA 1.277 57.489 56.287 -0.125 0.000 0.930 109 K CB 0.247 32.695 32.500 -0.087 0.000 0.714 109 K HN 0.449 nan 8.250 nan 0.000 0.438 110 R N 1.589 122.034 120.500 -0.092 0.000 2.360 110 R HA 0.404 4.725 4.340 -0.032 0.000 0.318 110 R C -2.494 173.763 176.300 -0.071 0.000 0.950 110 R CA -2.120 53.935 56.100 -0.073 0.000 0.837 110 R CB 1.171 31.440 30.300 -0.051 0.000 1.165 110 R HN 0.021 nan 8.270 nan 0.000 0.458 111 P HA -0.105 nan 4.420 nan 0.000 0.258 111 P C -0.004 177.276 177.300 -0.034 0.000 1.172 111 P CA 0.246 63.310 63.100 -0.060 0.000 0.762 111 P CB 0.225 31.896 31.700 -0.048 0.000 0.764 112 I N 2.428 122.982 120.570 -0.026 0.000 2.932 112 I HA -0.112 4.038 4.170 -0.032 0.000 0.295 112 I C 1.166 177.282 176.117 -0.001 0.000 1.227 112 I CA 0.550 61.844 61.300 -0.009 0.000 1.429 112 I CB -0.423 37.580 38.000 0.005 0.000 1.339 112 I HN 0.422 nan 8.210 nan 0.000 0.589 113 E N 5.792 125.995 120.200 0.005 0.000 1.941 113 E HA 0.274 4.605 4.350 -0.032 0.000 0.275 113 E C -0.479 176.136 176.600 0.026 0.000 1.113 113 E CA -0.292 56.115 56.400 0.012 0.000 0.878 113 E CB -0.041 29.665 29.700 0.010 0.000 1.070 113 E HN 0.360 nan 8.360 nan 0.000 0.399 114 L N 3.282 124.521 121.223 0.027 0.000 2.543 114 L HA 0.020 4.341 4.340 -0.032 0.000 0.285 114 L C 0.396 177.310 176.870 0.075 0.000 1.236 114 L CA 0.619 55.485 54.840 0.045 0.000 0.871 114 L CB 0.019 42.096 42.059 0.032 0.000 1.121 114 L HN 0.686 nan 8.230 nan 0.000 0.501 115 S N -0.262 115.502 115.700 0.107 0.000 2.724 115 S HA 0.214 4.665 4.470 -0.032 0.000 0.278 115 S C 0.027 174.697 174.600 0.117 0.000 1.190 115 S CA -0.905 57.362 58.200 0.111 0.000 0.860 115 S CB 1.000 64.264 63.200 0.108 0.000 1.206 115 S HN 0.513 nan 8.310 nan 0.000 0.507 116 D N -0.123 120.337 120.400 0.100 0.000 2.271 116 D HA -0.013 4.608 4.640 -0.032 0.000 0.207 116 D C 0.645 176.810 176.300 -0.226 0.000 0.983 116 D CA 1.728 55.697 54.000 -0.052 0.000 0.878 116 D CB -0.253 40.500 40.800 -0.079 0.000 0.920 116 D HN 0.563 nan 8.370 nan 0.000 0.479 117 Y N -1.219 119.065 120.300 -0.026 0.000 2.467 117 Y HA 0.312 4.841 4.550 -0.036 0.000 0.259 117 Y C 0.370 176.249 175.900 -0.035 0.000 1.084 117 Y CA -0.474 57.597 58.100 -0.048 0.000 1.275 117 Y CB 0.721 39.153 38.460 -0.046 0.000 1.208 117 Y HN -0.200 nan 8.280 nan 0.000 0.511 118 I N 1.307 121.969 120.570 0.154 0.000 2.330 118 I HA 0.237 4.388 4.170 -0.032 0.000 0.286 118 I C -0.506 175.686 176.117 0.124 0.000 1.025 118 I CA -0.312 61.051 61.300 0.106 0.000 1.197 118 I CB 0.300 38.350 38.000 0.084 0.000 1.358 118 I HN 0.101 nan 8.210 nan 0.000 0.467 119 H N 7.376 126.464 119.070 0.029 0.000 2.954 119 H HA 0.442 4.982 4.556 -0.027 0.000 0.361 119 H C -2.949 172.512 175.328 0.222 0.000 1.122 119 H CA -1.674 54.423 56.048 0.083 0.000 1.217 119 H CB 3.262 33.047 29.762 0.038 0.000 1.776 119 H HN 0.214 nan 8.280 nan 0.000 0.533 120 P HA 0.046 nan 4.420 nan 0.000 0.274 120 P C 0.169 177.676 177.300 0.345 0.000 1.231 120 P CA -0.212 62.969 63.100 0.136 0.000 0.790 120 P CB 1.853 33.515 31.700 -0.064 0.000 0.951 121 V N 0.298 120.297 119.914 0.140 0.000 3.882 121 V HA 0.505 4.606 4.120 -0.032 0.000 0.271 121 V C 0.185 176.180 176.094 -0.165 0.000 1.026 121 V CA -0.234 61.920 62.300 -0.243 0.000 0.841 121 V CB -0.184 31.272 31.823 -0.611 0.000 1.206 121 V HN 0.603 nan 8.190 nan 0.000 0.404 122 C N 0.551 119.672 119.300 -0.299 0.000 2.481 122 C HA 0.609 5.050 4.460 -0.032 0.000 0.324 122 C C -0.128 174.805 174.990 -0.095 0.000 1.170 122 C CA -0.717 58.145 59.018 -0.260 0.000 1.361 122 C CB 0.240 27.608 27.740 -0.619 0.000 1.977 122 C HN 0.750 nan 8.230 nan 0.000 0.459 123 L N 5.614 126.864 121.223 0.044 0.000 2.426 123 L HA 0.304 4.625 4.340 -0.032 0.000 0.271 123 L C -1.561 175.486 176.870 0.295 0.000 1.169 123 L CA -0.813 54.113 54.840 0.144 0.000 0.836 123 L CB 0.634 42.762 42.059 0.114 0.000 1.112 123 L HN 0.456 nan 8.230 nan 0.000 0.465 124 P HA 0.123 nan 4.420 nan 0.000 0.274 124 P C -1.621 175.815 177.300 0.226 0.000 1.237 124 P CA -0.380 62.850 63.100 0.217 0.000 0.793 124 P CB 1.090 32.820 31.700 0.049 0.000 0.977 125 D N -0.145 120.282 120.400 0.044 0.000 2.523 125 D HA 0.188 4.809 4.640 -0.032 0.000 0.236 125 D C 0.694 176.883 176.300 -0.186 0.000 1.094 125 D CA -0.807 53.278 54.000 0.141 0.000 0.942 125 D CB 1.840 42.719 40.800 0.130 0.000 1.447 125 D HN 0.145 nan 8.370 nan 0.000 0.479 126 K N -0.475 119.890 120.400 -0.059 0.000 2.044 126 K HA -0.301 4.000 4.320 -0.032 0.000 0.224 126 K C 1.976 178.418 176.600 -0.263 0.000 1.056 126 K CA 2.071 58.215 56.287 -0.238 0.000 0.962 126 K CB -0.190 32.343 32.500 0.055 0.000 0.730 126 K HN 0.451 nan 8.250 nan 0.000 0.453 127 Q N 0.899 120.610 119.800 -0.148 0.000 1.956 127 Q HA -0.127 4.194 4.340 -0.032 0.000 0.208 127 Q C 0.016 175.876 176.000 -0.233 0.000 0.998 127 Q CA 1.852 57.567 55.803 -0.146 0.000 0.855 127 Q CB -0.749 27.933 28.738 -0.093 0.000 0.928 127 Q HN 0.298 nan 8.270 nan 0.000 0.418 128 T N 2.267 116.641 114.554 -0.301 0.000 2.750 128 T HA 0.135 4.466 4.350 -0.032 0.000 0.277 128 T C 0.957 175.387 174.700 -0.449 0.000 0.996 128 T CA 0.913 62.737 62.100 -0.461 0.000 1.195 128 T CB -0.080 68.322 68.868 -0.778 0.000 0.963 128 T HN 0.506 nan 8.240 nan 0.000 0.516 129 L N 0.329 121.456 121.223 -0.159 0.000 2.299 129 L HA -0.169 4.152 4.340 -0.032 0.000 0.474 129 L C 0.054 176.912 176.870 -0.020 0.000 0.727 129 L CA 0.449 55.233 54.840 -0.093 0.000 2.891 129 L CB -0.847 41.088 42.059 -0.207 0.000 0.888 129 L HN 0.146 nan 8.230 nan 0.000 0.680 130 L N 3.279 124.309 121.223 -0.321 0.000 2.480 130 L HA 0.225 4.546 4.340 -0.032 0.000 0.243 130 L C -0.795 175.784 176.870 -0.485 0.000 1.315 130 L CA -0.277 54.355 54.840 -0.348 0.000 1.231 130 L CB -0.775 41.093 42.059 -0.318 0.000 1.444 130 L HN -0.333 nan 8.230 nan 0.000 0.409 131 H N 1.544 120.558 119.070 -0.095 0.000 2.600 131 H HA 0.277 4.814 4.556 -0.031 0.000 0.357 131 H C -0.130 174.934 175.328 -0.440 0.000 1.106 131 H CA -1.453 54.381 56.048 -0.357 0.000 1.193 131 H CB 1.443 30.812 29.762 -0.655 0.000 1.594 131 H HN -0.172 nan 8.280 nan 0.000 0.526 132 A N 1.186 123.890 122.820 -0.194 0.000 2.511 132 A HA 0.440 4.740 4.320 -0.032 0.000 0.242 132 A C 1.368 178.815 177.584 -0.229 0.000 1.069 132 A CA 1.080 53.015 52.037 -0.170 0.000 0.763 132 A CB -0.334 18.591 19.000 -0.126 0.000 1.001 132 A HN 1.054 nan 8.150 nan 0.000 0.498 133 G N 1.313 110.039 108.800 -0.122 0.000 2.561 133 G HA2 -0.157 3.784 3.960 -0.032 0.000 0.203 133 G HA3 -0.157 3.784 3.960 -0.032 0.000 0.203 133 G C 0.077 175.026 174.900 0.082 0.000 1.101 133 G CA -0.122 44.938 45.100 -0.066 0.000 0.711 133 G HN 0.691 nan 8.290 nan 0.000 0.511 134 F N 3.770 123.723 119.950 0.005 0.000 2.608 134 F HA 0.397 4.905 4.527 -0.032 0.000 0.380 134 F C 1.422 177.227 175.800 0.008 0.000 1.083 134 F CA -0.241 57.760 58.000 0.002 0.000 1.266 134 F CB 0.386 39.383 39.000 -0.005 0.000 1.076 134 F HN 0.142 nan 8.300 nan 0.000 0.574 135 K N 1.580 122.092 120.400 0.187 0.000 2.117 135 K HA 0.709 5.010 4.320 -0.032 0.000 0.240 135 K C 0.463 177.097 176.600 0.056 0.000 1.031 135 K CA -0.512 55.836 56.287 0.101 0.000 0.909 135 K CB 0.946 33.486 32.500 0.067 0.000 1.097 135 K HN 0.795 nan 8.250 nan 0.000 0.492 136 G N 0.062 108.830 108.800 -0.054 0.000 2.684 136 G HA2 0.455 4.396 3.960 -0.032 0.000 0.290 136 G HA3 0.455 4.396 3.960 -0.032 0.000 0.290 136 G C -1.715 172.887 174.900 -0.497 0.000 1.425 136 G CA -0.717 44.114 45.100 -0.448 0.000 0.822 136 G HN 0.454 nan 8.290 nan 0.000 0.482 137 R N 0.169 120.302 120.500 -0.612 0.000 2.393 137 R HA 0.632 4.953 4.340 -0.032 0.000 0.315 137 R C -1.512 174.560 176.300 -0.381 0.000 0.952 137 R CA -0.436 55.463 56.100 -0.336 0.000 0.842 137 R CB 1.871 32.087 30.300 -0.141 0.000 1.163 137 R HN 0.314 nan 8.270 nan 0.000 0.450 138 V N 4.175 123.962 119.914 -0.211 0.000 2.384 138 V HA 0.441 4.542 4.120 -0.032 0.000 0.287 138 V C -0.519 175.532 176.094 -0.071 0.000 1.020 138 V CA -0.429 61.816 62.300 -0.091 0.000 0.850 138 V CB 1.924 33.763 31.823 0.028 0.000 0.987 138 V HN 0.961 nan 8.190 nan 0.000 0.436 139 T N 1.536 116.043 114.554 -0.078 0.000 2.879 139 T HA 0.873 5.204 4.350 -0.032 0.000 0.290 139 T C -0.191 174.390 174.700 -0.197 0.000 0.993 139 T CA -0.469 61.533 62.100 -0.163 0.000 0.975 139 T CB 1.766 70.510 68.868 -0.208 0.000 0.981 139 T HN 1.035 nan 8.240 nan 0.000 0.439 140 G N 0.724 109.361 108.800 -0.272 0.000 2.660 140 G HA2 0.508 4.449 3.960 -0.032 0.000 0.290 140 G HA3 0.508 4.449 3.960 -0.032 0.000 0.290 140 G C -0.974 173.737 174.900 -0.314 0.000 1.432 140 G CA -0.859 44.098 45.100 -0.238 0.000 0.807 140 G HN 0.635 nan 8.290 nan 0.000 0.485 141 W N 1.731 123.039 121.300 0.014 0.000 3.194 141 W HA 0.171 4.811 4.660 -0.034 0.000 0.408 141 W C 0.775 177.293 176.519 -0.001 0.000 1.072 141 W CA -1.100 56.241 57.345 -0.007 0.000 1.953 141 W CB 0.279 29.736 29.460 -0.004 0.000 1.091 141 W HN 0.156 nan 8.180 nan 0.000 0.699 142 G N 0.342 109.232 108.800 0.150 0.000 2.684 142 G HA2 -0.015 3.926 3.960 -0.032 0.000 0.255 142 G HA3 -0.015 3.926 3.960 -0.032 0.000 0.255 142 G C -0.487 174.451 174.900 0.063 0.000 1.219 142 G CA -0.830 44.339 45.100 0.114 0.000 0.901 142 G HN -0.378 nan 8.290 nan 0.000 0.548 143 N N -0.686 118.044 118.700 0.049 0.000 2.415 143 N HA 0.073 4.794 4.740 -0.032 0.000 0.248 143 N C 0.817 176.312 175.510 -0.026 0.000 1.271 143 N CA -0.303 52.730 53.050 -0.028 0.000 0.913 143 N CB 0.559 39.043 38.487 -0.005 0.000 1.129 143 N HN -0.051 nan 8.380 nan 0.000 0.444 144 R N 0.107 120.551 120.500 -0.093 0.000 2.246 144 R HA 0.178 4.499 4.340 -0.032 0.000 0.199 144 R C 0.082 176.382 176.300 0.000 0.000 0.984 144 R CA 0.605 56.675 56.100 -0.050 0.000 1.015 144 R CB 0.254 30.505 30.300 -0.081 0.000 0.930 144 R HN 0.397 nan 8.270 nan 0.000 0.475 145 R N -0.458 120.058 120.500 0.026 0.000 2.888 145 R HA 0.164 4.485 4.340 -0.032 0.000 0.264 145 R C 0.305 176.793 176.300 0.312 0.000 1.045 145 R CA -0.577 55.622 56.100 0.165 0.000 0.962 145 R CB 1.009 31.445 30.300 0.227 0.000 1.210 145 R HN -0.047 nan 8.270 nan 0.000 0.479 146 E N 0.586 120.948 120.200 0.270 0.000 2.033 146 E HA -0.047 4.283 4.350 -0.032 0.000 0.189 146 E C -0.201 176.551 176.600 0.254 0.000 0.979 146 E CA 1.280 57.820 56.400 0.234 0.000 0.802 146 E CB 0.420 30.196 29.700 0.127 0.000 0.763 146 E HN 0.657 nan 8.360 nan 0.000 0.449 147 T N -2.112 112.573 114.554 0.219 0.000 2.883 147 T HA 0.279 4.610 4.350 -0.032 0.000 0.296 147 T C -1.535 173.284 174.700 0.199 0.000 1.117 147 T CA -0.953 61.101 62.100 -0.076 0.000 1.006 147 T CB 0.871 69.657 68.868 -0.137 0.000 1.191 147 T HN 0.115 nan 8.240 nan 0.000 0.508 148 W N -1.379 119.931 121.300 0.018 0.000 3.033 148 W HA 0.446 5.087 4.660 -0.032 0.000 0.398 148 W C -1.325 175.203 176.519 0.015 0.000 1.372 148 W CA -0.564 56.791 57.345 0.016 0.000 1.509 148 W CB 0.037 29.508 29.460 0.018 0.000 1.346 148 W HN -0.081 nan 8.180 nan 0.000 0.653 149 E N 2.098 122.243 120.200 -0.092 0.000 2.328 149 E HA 0.000 4.331 4.350 -0.032 0.000 0.265 149 E C 1.299 177.764 176.600 -0.225 0.000 1.057 149 E CA -0.253 56.063 56.400 -0.141 0.000 0.916 149 E CB 0.821 30.469 29.700 -0.087 0.000 0.993 149 E HN 0.161 nan 8.360 nan 0.000 0.446 150 V N 6.153 125.825 119.914 -0.403 0.000 2.273 150 V HA -0.139 3.962 4.120 -0.032 0.000 0.242 150 V C 1.366 177.254 176.094 -0.344 0.000 1.035 150 V CA 1.281 63.245 62.300 -0.561 0.000 1.013 150 V CB -0.497 30.563 31.823 -1.271 0.000 0.652 150 V HN 0.193 nan 8.190 nan 0.000 0.452 151 Q N 2.683 122.321 119.800 -0.270 0.000 2.293 151 Q HA 0.321 4.642 4.340 -0.032 0.000 0.263 151 Q C -1.916 174.048 176.000 -0.060 0.000 1.002 151 Q CA -1.495 54.232 55.803 -0.126 0.000 0.910 151 Q CB 0.132 28.823 28.738 -0.079 0.000 1.185 151 Q HN 0.182 nan 8.270 nan 0.000 0.401 152 P HA -0.020 nan 4.420 nan 0.000 0.271 152 P C 1.402 178.739 177.300 0.062 0.000 1.218 152 P CA -0.225 62.885 63.100 0.017 0.000 0.780 152 P CB 0.979 32.692 31.700 0.022 0.000 0.901 153 S N 3.307 119.035 115.700 0.047 0.000 2.345 153 S HA 0.013 4.464 4.470 -0.032 0.000 0.220 153 S C 1.124 175.793 174.600 0.116 0.000 1.031 153 S CA 0.676 58.915 58.200 0.065 0.000 0.996 153 S CB -0.563 62.667 63.200 0.050 0.000 0.882 153 S HN 0.306 nan 8.310 nan 0.000 0.445 154 V N -1.828 118.141 119.914 0.091 0.000 3.181 154 V HA 0.487 4.588 4.120 -0.032 0.000 0.314 154 V C -0.003 176.069 176.094 -0.036 0.000 1.173 154 V CA -1.669 60.672 62.300 0.068 0.000 1.052 154 V CB 0.575 32.324 31.823 -0.122 0.000 1.123 154 V HN -0.488 nan 8.190 nan 0.000 0.454 155 L N 1.928 123.000 121.223 -0.251 0.000 2.554 155 L HA 0.234 4.555 4.340 -0.032 0.000 0.293 155 L C 0.140 176.713 176.870 -0.496 0.000 1.252 155 L CA 1.316 55.671 54.840 -0.809 0.000 0.862 155 L CB -0.084 41.477 42.059 -0.831 0.000 1.113 155 L HN 0.875 nan 8.230 nan 0.000 0.510 156 Q N 3.067 122.589 119.800 -0.464 0.000 2.399 156 Q HA 0.664 4.985 4.340 -0.032 0.000 0.276 156 Q C -1.289 174.577 176.000 -0.224 0.000 1.098 156 Q CA -0.629 55.022 55.803 -0.254 0.000 0.827 156 Q CB 2.242 30.880 28.738 -0.167 0.000 1.386 156 Q HN 0.566 nan 8.270 nan 0.000 0.443 157 V N 0.142 119.973 119.914 -0.139 0.000 3.078 157 V HA 0.834 4.935 4.120 -0.032 0.000 0.311 157 V C -1.663 174.402 176.094 -0.049 0.000 1.138 157 V CA -0.697 61.538 62.300 -0.108 0.000 1.007 157 V CB 2.459 34.215 31.823 -0.112 0.000 1.045 157 V HN 0.523 nan 8.190 nan 0.000 0.432 158 V N 4.638 124.535 119.914 -0.028 0.000 2.809 158 V HA 0.509 4.610 4.120 -0.032 0.000 0.290 158 V C -1.414 174.697 176.094 0.028 0.000 1.305 158 V CA -0.639 61.676 62.300 0.025 0.000 0.939 158 V CB 2.271 34.129 31.823 0.059 0.000 1.081 158 V HN 1.077 nan 8.190 nan 0.000 0.439 159 N N 7.048 125.784 118.700 0.061 0.000 2.420 159 N HA 0.656 5.376 4.740 -0.032 0.000 0.249 159 N C -0.880 174.699 175.510 0.115 0.000 1.033 159 N CA -0.235 52.843 53.050 0.048 0.000 0.944 159 N CB 1.215 39.743 38.487 0.068 0.000 1.113 159 N HN 0.598 nan 8.380 nan 0.000 0.502 160 L N 3.470 124.737 121.223 0.073 0.000 2.317 160 L HA 0.615 4.936 4.340 -0.032 0.000 0.281 160 L C -2.134 174.760 176.870 0.041 0.000 1.024 160 L CA -2.113 52.767 54.840 0.067 0.000 0.810 160 L CB 1.951 44.133 42.059 0.205 0.000 1.240 160 L HN 0.323 nan 8.230 nan 0.000 0.427 161 P HA 0.245 nan 4.420 nan 0.000 0.282 161 P C -0.861 176.451 177.300 0.019 0.000 1.249 161 P CA -0.498 62.566 63.100 -0.059 0.000 0.806 161 P CB 1.251 32.830 31.700 -0.201 0.000 0.984 162 L N 2.487 123.766 121.223 0.093 0.000 2.426 162 L HA 0.307 4.628 4.340 -0.032 0.000 0.271 162 L C 1.058 177.902 176.870 -0.043 0.000 1.169 162 L CA -0.568 54.312 54.840 0.066 0.000 0.836 162 L CB 0.537 42.605 42.059 0.016 0.000 1.112 162 L HN 0.247 nan 8.230 nan 0.000 0.465 163 V N -0.260 119.594 119.914 -0.100 0.000 2.994 163 V HA 0.372 4.473 4.120 -0.032 0.000 0.318 163 V C 0.178 176.175 176.094 -0.162 0.000 1.085 163 V CA -1.666 60.518 62.300 -0.192 0.000 0.998 163 V CB 0.281 31.852 31.823 -0.420 0.000 1.063 163 V HN -0.050 nan 8.190 nan 0.000 0.447 164 E N 2.096 122.204 120.200 -0.152 0.000 2.414 164 E HA 0.140 4.471 4.350 -0.032 0.000 0.263 164 E C 0.800 177.337 176.600 -0.104 0.000 1.000 164 E CA 0.030 56.366 56.400 -0.106 0.000 0.914 164 E CB 0.398 30.046 29.700 -0.088 0.000 0.948 164 E HN -0.017 nan 8.360 nan 0.000 0.444 165 R N 3.338 123.806 120.500 -0.053 0.000 2.083 165 R HA -0.141 4.179 4.340 -0.032 0.000 0.237 165 R C -0.776 175.514 176.300 -0.017 0.000 1.137 165 R CA 1.548 57.636 56.100 -0.020 0.000 0.951 165 R CB -1.262 29.045 30.300 0.012 0.000 0.851 165 R HN 0.491 nan 8.270 nan 0.000 0.434 166 P HA -0.116 nan 4.420 nan 0.000 0.218 166 P C 1.210 178.502 177.300 -0.014 0.000 1.146 166 P CA 1.088 64.183 63.100 -0.008 0.000 0.813 166 P CB 0.047 31.739 31.700 -0.013 0.000 0.778 167 V N -1.101 118.776 119.914 -0.061 0.000 2.488 167 V HA -0.188 3.913 4.120 -0.032 0.000 0.246 167 V C 2.536 178.575 176.094 -0.092 0.000 1.046 167 V CA 1.696 63.943 62.300 -0.088 0.000 1.053 167 V CB -1.420 30.294 31.823 -0.183 0.000 0.679 167 V HN 0.185 nan 8.190 nan 0.000 0.458 168 c N 0.104 118.622 118.600 -0.135 0.000 2.436 168 c HA -0.101 4.450 4.570 -0.032 0.000 0.277 168 c C 2.793 176.991 174.090 0.180 0.000 1.241 168 c CA 0.418 56.715 56.329 -0.053 0.000 1.721 168 c CB -0.965 41.490 42.510 -0.091 0.000 2.043 168 c HN 0.461 nan 8.230 nan 0.000 0.472 169 K N 1.804 122.287 120.400 0.139 0.000 2.044 169 K HA -0.137 4.163 4.320 -0.032 0.000 0.210 169 K C 1.966 178.642 176.600 0.127 0.000 1.049 169 K CA 1.883 58.255 56.287 0.142 0.000 0.927 169 K CB -0.820 31.729 32.500 0.082 0.000 0.713 169 K HN 0.522 nan 8.250 nan 0.000 0.443 170 A N 1.308 124.186 122.820 0.097 0.000 2.261 170 A HA -0.016 4.285 4.320 -0.032 0.000 0.208 170 A C 1.642 179.300 177.584 0.123 0.000 1.223 170 A CA 1.009 53.100 52.037 0.089 0.000 0.833 170 A CB -0.341 18.696 19.000 0.061 0.000 0.830 170 A HN 0.360 nan 8.150 nan 0.000 0.483 171 S N -1.403 114.405 115.700 0.181 0.000 2.603 171 S HA 0.090 4.541 4.470 -0.032 0.000 0.232 171 S C 0.393 175.131 174.600 0.231 0.000 1.016 171 S CA -0.320 58.015 58.200 0.225 0.000 0.976 171 S CB 0.018 63.423 63.200 0.343 0.000 0.921 171 S HN 0.016 nan 8.310 nan 0.000 0.516 172 T N 0.952 115.637 114.554 0.218 0.000 2.982 172 T HA 0.341 4.672 4.350 -0.032 0.000 0.321 172 T C 0.416 175.182 174.700 0.111 0.000 1.229 172 T CA -0.043 62.176 62.100 0.198 0.000 1.044 172 T CB 0.828 69.889 68.868 0.321 0.000 1.184 172 T HN -0.413 nan 8.240 nan 0.000 0.477 173 R N 3.573 124.111 120.500 0.063 0.000 2.096 173 R HA 0.071 4.392 4.340 -0.032 0.000 0.235 173 R C 1.120 177.404 176.300 -0.027 0.000 1.127 173 R CA 0.695 56.803 56.100 0.014 0.000 0.968 173 R CB -1.270 29.028 30.300 -0.004 0.000 0.861 173 R HN 0.674 nan 8.270 nan 0.000 0.440 174 I N 2.519 123.055 120.570 -0.058 0.000 2.932 174 I HA -0.098 4.053 4.170 -0.032 0.000 0.295 174 I C 1.189 177.218 176.117 -0.147 0.000 1.227 174 I CA 0.134 61.326 61.300 -0.181 0.000 1.429 174 I CB 0.251 38.013 38.000 -0.396 0.000 1.339 174 I HN 0.150 nan 8.210 nan 0.000 0.589 175 R N 5.691 126.076 120.500 -0.193 0.000 2.491 175 R HA 0.301 4.622 4.340 -0.032 0.000 0.283 175 R C -0.954 175.273 176.300 -0.121 0.000 1.072 175 R CA -0.301 55.719 56.100 -0.132 0.000 1.048 175 R CB 0.486 30.699 30.300 -0.145 0.000 0.983 175 R HN 0.392 nan 8.270 nan 0.000 0.450 176 I N 4.244 124.797 120.570 -0.029 0.000 2.433 176 I HA 0.194 4.345 4.170 -0.032 0.000 0.292 176 I C 0.369 176.505 176.117 0.032 0.000 1.001 176 I CA -0.605 60.719 61.300 0.039 0.000 1.119 176 I CB 1.538 39.627 38.000 0.147 0.000 1.289 176 I HN 0.184 nan 8.210 nan 0.000 0.438 177 T N 3.596 118.174 114.554 0.040 0.000 2.889 177 T HA 0.267 4.598 4.350 -0.032 0.000 0.278 177 T C 1.460 176.178 174.700 0.031 0.000 0.995 177 T CA -0.785 61.324 62.100 0.014 0.000 0.966 177 T CB 1.372 70.230 68.868 -0.017 0.000 1.237 177 T HN -0.185 nan 8.240 nan 0.000 0.591 178 D N 0.248 120.644 120.400 -0.007 0.000 2.328 178 D HA 0.095 4.716 4.640 -0.032 0.000 0.226 178 D C 0.955 177.213 176.300 -0.070 0.000 1.066 178 D CA 0.044 54.021 54.000 -0.038 0.000 0.861 178 D CB -0.203 40.563 40.800 -0.057 0.000 0.912 178 D HN 0.120 nan 8.370 nan 0.000 0.521 179 N N 0.454 119.154 118.700 0.001 0.000 2.321 179 N HA 0.163 4.884 4.740 -0.032 0.000 0.242 179 N C -0.147 175.461 175.510 0.163 0.000 1.141 179 N CA -0.037 53.044 53.050 0.053 0.000 0.864 179 N CB 0.259 38.752 38.487 0.010 0.000 1.100 179 N HN 0.090 nan 8.380 nan 0.000 0.510 180 M N -0.063 119.654 119.600 0.194 0.000 2.331 180 M HA 0.241 4.702 4.480 -0.032 0.000 0.228 180 M C -1.007 175.459 176.300 0.275 0.000 0.986 180 M CA -0.579 54.862 55.300 0.234 0.000 0.972 180 M CB 0.190 32.945 32.600 0.257 0.000 2.359 180 M HN -0.253 nan 8.290 nan 0.000 0.459 181 F N 2.116 122.181 119.950 0.192 0.000 2.375 181 F HA 0.771 5.278 4.527 -0.033 0.000 0.317 181 F C -0.240 175.497 175.800 -0.106 0.000 1.124 181 F CA -1.262 56.785 58.000 0.077 0.000 1.050 181 F CB 0.541 39.602 39.000 0.100 0.000 1.314 181 F HN 0.246 nan 8.300 nan 0.000 0.511 182 c N 1.218 119.783 118.600 -0.057 0.000 2.889 182 c HA 0.996 5.546 4.570 -0.032 0.000 0.307 182 c C -0.739 173.279 174.090 -0.121 0.000 1.251 182 c CA -0.172 55.831 56.329 -0.544 0.000 1.593 182 c CB 0.714 42.541 42.510 -1.137 0.000 2.104 182 c HN 1.456 nan 8.230 nan 0.000 0.476 183 A N 1.777 124.547 122.820 -0.083 0.000 2.517 183 A HA 0.725 5.026 4.320 -0.032 0.000 0.297 183 A C -1.575 176.135 177.584 0.210 0.000 1.050 183 A CA -0.431 51.705 52.037 0.166 0.000 0.694 183 A CB 0.630 19.883 19.000 0.421 0.000 1.277 183 A HN 0.931 nan 8.150 nan 0.000 0.400 184 Y N 1.059 121.490 120.300 0.219 0.000 2.300 184 Y HA 0.313 4.844 4.550 -0.032 0.000 0.328 184 Y C 1.501 177.539 175.900 0.231 0.000 1.270 184 Y CA 0.301 58.514 58.100 0.188 0.000 1.352 184 Y CB 1.268 39.788 38.460 0.100 0.000 1.286 184 Y HN 0.746 nan 8.280 nan 0.000 0.536 185 K N 0.728 121.360 120.400 0.386 0.000 2.379 185 K HA 0.067 4.368 4.320 -0.032 0.000 0.194 185 K C -0.281 176.426 176.600 0.179 0.000 1.031 185 K CA 0.003 56.474 56.287 0.306 0.000 1.037 185 K CB 0.101 32.749 32.500 0.246 0.000 0.824 185 K HN 0.546 nan 8.250 nan 0.000 0.516 186 K N 1.789 121.942 120.400 -0.412 0.000 4.566 186 K HA -0.262 4.039 4.320 -0.032 0.000 0.561 186 K C -0.171 175.984 176.600 -0.741 0.000 2.176 186 K CA 0.813 56.667 56.287 -0.723 0.000 1.586 186 K CB -0.019 31.757 32.500 -1.206 0.000 1.593 186 K HN 0.219 nan 8.250 nan 0.000 0.322 187 R N 0.786 121.083 120.500 -0.338 0.000 2.748 187 R HA 0.721 5.041 4.340 -0.032 0.000 0.220 187 R C 0.080 176.405 176.300 0.041 0.000 1.404 187 R CA -0.559 55.489 56.100 -0.088 0.000 1.039 187 R CB 1.040 31.318 30.300 -0.036 0.000 1.904 187 R HN 0.800 nan 8.270 nan 0.000 0.529 188 G N 0.908 109.775 108.800 0.112 0.000 3.014 188 G HA2 0.178 4.119 3.960 -0.032 0.000 0.683 188 G HA3 0.178 4.119 3.960 -0.032 0.000 0.683 188 G C -1.851 173.160 174.900 0.186 0.000 1.271 188 G CA -0.463 44.729 45.100 0.153 0.000 0.843 188 G HN 0.661 nan 8.290 nan 0.000 0.612 189 D N 0.309 120.795 120.400 0.144 0.000 2.720 189 D HA 0.735 5.355 4.640 -0.032 0.000 0.239 189 D C 0.431 176.813 176.300 0.138 0.000 1.218 189 D CA 0.739 54.832 54.000 0.155 0.000 0.748 189 D CB 1.195 42.062 40.800 0.111 0.000 1.387 189 D HN 1.436 nan 8.370 nan 0.000 0.438 190 A N 0.768 123.694 122.820 0.177 0.000 2.325 190 A HA 0.638 4.939 4.320 -0.032 0.000 0.260 190 A C 0.301 177.960 177.584 0.124 0.000 1.133 190 A CA 0.228 52.361 52.037 0.159 0.000 0.801 190 A CB 0.227 19.363 19.000 0.228 0.000 1.092 190 A HN 0.975 nan 8.150 nan 0.000 0.504 191 c N -2.051 116.623 118.600 0.123 0.000 3.249 191 c HA 0.513 5.064 4.570 -0.032 0.000 0.350 191 c C -0.502 173.670 174.090 0.136 0.000 1.431 191 c CA -0.569 55.833 56.329 0.121 0.000 1.209 191 c CB 0.577 43.154 42.510 0.113 0.000 1.546 191 c HN 1.061 nan 8.230 nan 0.000 0.450 192 E N 0.445 120.731 120.200 0.144 0.000 2.752 192 E HA 0.364 4.695 4.350 -0.032 0.000 0.241 192 E C 0.939 177.625 176.600 0.144 0.000 1.016 192 E CA 2.256 58.748 56.400 0.152 0.000 0.952 192 E CB -0.263 29.533 29.700 0.159 0.000 0.921 192 E HN 1.488 nan 8.360 nan 0.000 0.515 193 G N 4.027 112.917 108.800 0.149 0.000 2.260 193 G HA2 -0.179 3.762 3.960 -0.032 0.000 0.179 193 G HA3 -0.179 3.762 3.960 -0.032 0.000 0.179 193 G C 0.391 175.388 174.900 0.162 0.000 1.002 193 G CA 0.126 45.313 45.100 0.144 0.000 0.677 193 G HN 0.571 nan 8.290 nan 0.000 0.486 194 D N 1.106 121.603 120.400 0.161 0.000 2.398 194 D HA 0.230 4.851 4.640 -0.032 0.000 0.210 194 D C 0.957 177.370 176.300 0.188 0.000 1.094 194 D CA 0.382 54.480 54.000 0.162 0.000 0.839 194 D CB 0.417 41.303 40.800 0.144 0.000 0.963 194 D HN 0.281 nan 8.370 nan 0.000 0.506 195 S N 0.458 116.281 115.700 0.206 0.000 2.670 195 S HA 0.354 4.805 4.470 -0.032 0.000 0.308 195 S C 1.537 176.238 174.600 0.167 0.000 1.232 195 S CA 0.616 58.964 58.200 0.246 0.000 1.126 195 S CB 0.552 63.936 63.200 0.305 0.000 0.897 195 S HN 0.507 nan 8.310 nan 0.000 0.508 196 G N 2.855 111.767 108.800 0.188 0.000 2.352 196 G HA2 -0.136 3.805 3.960 -0.032 0.000 0.204 196 G HA3 -0.136 3.805 3.960 -0.032 0.000 0.204 196 G C 0.429 175.434 174.900 0.175 0.000 1.004 196 G CA -0.372 44.821 45.100 0.156 0.000 0.648 196 G HN 1.124 nan 8.290 nan 0.000 0.491 197 G N 2.240 111.147 108.800 0.179 0.000 2.368 197 G HA2 0.414 4.354 3.960 -0.032 0.000 0.233 197 G HA3 0.414 4.354 3.960 -0.032 0.000 0.233 197 G C -1.556 173.442 174.900 0.163 0.000 1.267 197 G CA 0.516 45.712 45.100 0.160 0.000 0.873 197 G HN 0.444 nan 8.290 nan 0.000 0.539 198 P HA 0.187 nan 4.420 nan 0.000 0.281 198 P C -1.001 176.366 177.300 0.110 0.000 1.252 198 P CA -0.455 62.719 63.100 0.123 0.000 0.778 198 P CB 1.137 32.879 31.700 0.071 0.000 0.895 199 F N 6.081 126.003 119.950 -0.047 0.000 2.313 199 F HA 0.308 4.815 4.527 -0.033 0.000 0.369 199 F C -0.267 175.517 175.800 -0.027 0.000 1.109 199 F CA -0.692 57.239 58.000 -0.114 0.000 1.132 199 F CB 0.301 39.127 39.000 -0.290 0.000 1.291 199 F HN 0.141 nan 8.300 nan 0.000 0.496 200 V N 4.136 123.944 119.914 -0.177 0.000 2.966 200 V HA 0.628 4.729 4.120 -0.032 0.000 0.317 200 V C -0.440 175.661 176.094 0.011 0.000 1.070 200 V CA -0.915 61.360 62.300 -0.042 0.000 1.008 200 V CB 1.923 33.696 31.823 -0.084 0.000 1.070 200 V HN 0.831 nan 8.190 nan 0.000 0.457 201 M N 2.448 122.168 119.600 0.200 0.000 2.224 201 M HA 0.425 4.886 4.480 -0.032 0.000 0.281 201 M C -0.738 175.542 176.300 -0.034 0.000 1.025 201 M CA -0.519 54.837 55.300 0.094 0.000 0.954 201 M CB 2.003 34.610 32.600 0.012 0.000 1.639 201 M HN 0.933 nan 8.290 nan 0.000 0.461 202 K N 1.851 121.906 120.400 -0.576 0.000 2.350 202 K HA 0.273 4.574 4.320 -0.032 0.000 0.279 202 K C 0.176 176.504 176.600 -0.453 0.000 1.027 202 K CA 0.039 55.732 56.287 -0.990 0.000 0.969 202 K CB 1.297 32.724 32.500 -1.787 0.000 0.954 202 K HN 0.713 nan 8.250 nan 0.000 0.474 203 S N 3.084 118.632 115.700 -0.253 0.000 2.380 203 S HA -0.084 4.367 4.470 -0.032 0.000 0.168 203 S C 0.509 174.982 174.600 -0.212 0.000 1.296 203 S CA 0.931 59.025 58.200 -0.177 0.000 2.072 203 S CB -0.282 62.908 63.200 -0.017 0.000 0.456 203 S HN 0.991 nan 8.310 nan 0.000 0.388 204 N N 2.028 120.717 118.700 -0.017 0.000 2.371 204 N HA -0.338 4.383 4.740 -0.032 0.000 0.235 204 N C 0.181 175.696 175.510 0.008 0.000 1.326 204 N CA 0.221 53.280 53.050 0.015 0.000 0.785 204 N CB -1.033 37.493 38.487 0.065 0.000 1.235 204 N HN 0.458 nan 8.380 nan 0.000 0.598 205 N N -1.866 116.814 118.700 -0.033 0.000 2.753 205 N HA -0.212 4.509 4.740 -0.032 0.000 0.251 205 N C -0.913 174.547 175.510 -0.083 0.000 1.097 205 N CA 0.464 53.466 53.050 -0.079 0.000 0.786 205 N CB -0.458 37.995 38.487 -0.057 0.000 1.137 205 N HN 0.449 nan 8.380 nan 0.000 0.566 206 R N -0.868 119.625 120.500 -0.012 0.000 2.428 206 R HA 0.227 4.547 4.340 -0.032 0.000 0.294 206 R C -0.290 175.936 176.300 -0.125 0.000 1.000 206 R CA -0.496 55.564 56.100 -0.066 0.000 0.960 206 R CB 0.549 30.744 30.300 -0.176 0.000 1.076 206 R HN 0.111 nan 8.270 nan 0.000 0.475 207 W N 2.973 124.192 121.300 -0.135 0.000 2.437 207 W HA 0.161 4.802 4.660 -0.031 0.000 0.312 207 W C -0.389 175.873 176.519 -0.427 0.000 1.242 207 W CA 0.026 57.279 57.345 -0.153 0.000 1.340 207 W CB 0.326 29.756 29.460 -0.050 0.000 1.327 207 W HN 0.449 nan 8.180 nan 0.000 0.476 208 Y N 1.457 121.764 120.300 0.012 0.000 2.403 208 Y HA 0.238 4.770 4.550 -0.029 0.000 0.323 208 Y C 0.406 176.255 175.900 -0.085 0.000 1.226 208 Y CA -1.025 57.037 58.100 -0.063 0.000 1.235 208 Y CB 1.171 39.594 38.460 -0.062 0.000 1.248 208 Y HN 0.251 nan 8.280 nan 0.000 0.489 209 Q N 2.543 122.360 119.800 0.028 0.000 2.372 209 Q HA 0.274 4.595 4.340 -0.032 0.000 0.259 209 Q C -0.322 175.759 176.000 0.134 0.000 0.993 209 Q CA -0.525 55.286 55.803 0.014 0.000 0.854 209 Q CB 0.845 29.533 28.738 -0.083 0.000 1.231 209 Q HN 0.789 nan 8.270 nan 0.000 0.462 210 M N 1.632 121.361 119.600 0.215 0.000 2.552 210 M HA 0.288 4.748 4.480 -0.032 0.000 0.264 210 M C 0.774 177.235 176.300 0.270 0.000 1.159 210 M CA 0.668 56.068 55.300 0.167 0.000 1.176 210 M CB 0.209 32.856 32.600 0.078 0.000 1.327 210 M HN 0.571 nan 8.290 nan 0.000 0.481 211 G N 0.533 109.585 108.800 0.420 0.000 2.659 211 G HA2 0.699 4.640 3.960 -0.032 0.000 0.296 211 G HA3 0.699 4.640 3.960 -0.032 0.000 0.296 211 G C -1.299 173.740 174.900 0.231 0.000 1.369 211 G CA -0.604 44.705 45.100 0.347 0.000 0.937 211 G HN 0.120 nan 8.290 nan 0.000 0.485 212 I N 0.917 121.608 120.570 0.202 0.000 2.412 212 I HA 0.246 4.396 4.170 -0.032 0.000 0.296 212 I C 0.219 176.510 176.117 0.290 0.000 0.987 212 I CA -1.092 60.340 61.300 0.220 0.000 1.180 212 I CB 2.141 40.260 38.000 0.200 0.000 1.340 212 I HN 0.069 nan 8.210 nan 0.000 0.455 213 V N 5.409 125.530 119.914 0.345 0.000 2.452 213 V HA -0.059 4.042 4.120 -0.032 0.000 0.286 213 V C 0.898 177.164 176.094 0.287 0.000 0.995 213 V CA 0.697 63.256 62.300 0.431 0.000 1.116 213 V CB 0.457 32.494 31.823 0.357 0.000 0.954 213 V HN 0.992 nan 8.190 nan 0.000 0.473 214 S N 5.879 121.680 115.700 0.168 0.000 2.860 214 S HA 0.315 4.765 4.470 -0.032 0.000 0.181 214 S C 0.155 174.873 174.600 0.197 0.000 0.763 214 S CA -0.144 58.192 58.200 0.227 0.000 0.829 214 S CB 0.469 63.814 63.200 0.242 0.000 0.793 214 S HN 0.840 nan 8.310 nan 0.000 0.614 215 W N 0.640 121.914 121.300 -0.043 0.000 2.992 215 W HA 0.729 5.369 4.660 -0.033 0.000 0.342 215 W C -0.491 176.032 176.519 0.007 0.000 1.176 215 W CA -0.742 56.559 57.345 -0.074 0.000 1.118 215 W CB 0.547 29.920 29.460 -0.144 0.000 1.457 215 W HN 0.637 nan 8.180 nan 0.000 0.573 216 G N 0.483 109.424 108.800 0.235 0.000 2.616 216 G HA2 0.378 4.319 3.960 -0.032 0.000 0.294 216 G HA3 0.378 4.319 3.960 -0.032 0.000 0.294 216 G C -1.580 173.453 174.900 0.222 0.000 1.489 216 G CA -0.838 44.310 45.100 0.080 0.000 0.836 216 G HN 0.511 nan 8.290 nan 0.000 0.527 220 c N 1.797 120.438 118.600 0.068 0.000 2.641 220 c HA 0.446 4.996 4.570 -0.032 0.000 0.294 220 c C -0.253 173.868 174.090 0.051 0.000 1.496 220 c CA -0.729 55.640 56.329 0.067 0.000 1.672 220 c CB -1.641 40.926 42.510 0.095 0.000 2.763 220 c HN 0.056 nan 8.230 nan 0.000 0.545 221 R N 0.672 121.164 120.500 -0.013 0.000 4.599 221 R HA 0.024 4.345 4.340 -0.032 0.000 0.243 221 R C -1.988 174.266 176.300 -0.076 0.000 1.010 221 R CA -0.064 56.020 56.100 -0.027 0.000 1.340 221 R CB 0.828 31.120 30.300 -0.014 0.000 1.223 221 R HN -0.264 nan 8.270 nan 0.000 0.609 222 D N 1.387 121.753 120.400 -0.057 0.000 2.458 222 D HA -0.045 4.576 4.640 -0.032 0.000 0.243 222 D C 1.494 177.734 176.300 -0.100 0.000 1.146 222 D CA 0.796 54.750 54.000 -0.076 0.000 0.877 222 D CB 0.604 41.384 40.800 -0.033 0.000 1.176 222 D HN 0.282 nan 8.370 nan 0.000 0.461 223 G N 1.771 110.467 108.800 -0.173 0.000 2.195 223 G HA2 -0.230 3.711 3.960 -0.032 0.000 0.246 223 G HA3 -0.230 3.711 3.960 -0.032 0.000 0.246 223 G C 0.336 175.109 174.900 -0.212 0.000 0.984 223 G CA 0.032 45.052 45.100 -0.135 0.000 0.633 223 G HN 0.420 nan 8.290 nan 0.000 0.525 224 K N -0.406 119.784 120.400 -0.349 0.000 2.281 224 K HA 0.800 5.101 4.320 -0.032 0.000 0.242 224 K C -0.895 175.351 176.600 -0.591 0.000 0.971 224 K CA -0.668 55.458 56.287 -0.269 0.000 0.834 224 K CB 1.667 34.119 32.500 -0.079 0.000 1.181 224 K HN 0.229 nan 8.250 nan 0.000 0.435 225 Y N -1.522 118.711 120.300 -0.112 0.000 2.581 225 Y HA 0.464 4.994 4.550 -0.032 0.000 0.345 225 Y C 0.732 176.340 175.900 -0.486 0.000 1.036 225 Y CA -1.179 56.755 58.100 -0.277 0.000 1.042 225 Y CB 2.045 40.276 38.460 -0.383 0.000 1.289 225 Y HN 0.678 nan 8.280 nan 0.000 0.471 226 G N 0.933 109.509 108.800 -0.373 0.000 2.372 226 G HA2 0.497 4.437 3.960 -0.032 0.000 0.283 226 G HA3 0.497 4.437 3.960 -0.032 0.000 0.283 226 G C -1.534 172.591 174.900 -1.293 0.000 1.177 226 G CA -0.258 44.434 45.100 -0.678 0.000 0.842 226 G HN 0.325 nan 8.290 nan 0.000 0.503 227 F N 1.050 120.223 119.950 -1.295 0.000 2.415 227 F HA 0.437 4.945 4.527 -0.033 0.000 0.348 227 F C -0.499 174.593 175.800 -1.180 0.000 1.119 227 F CA -0.514 56.730 58.000 -1.260 0.000 1.069 227 F CB 1.630 39.753 39.000 -1.463 0.000 1.124 227 F HN 0.298 nan 8.300 nan 0.000 0.472 228 Y N 0.742 120.650 120.300 -0.653 0.000 2.352 228 Y HA 0.356 4.887 4.550 -0.032 0.000 0.339 228 Y C 0.523 176.140 175.900 -0.471 0.000 0.992 228 Y CA -1.564 56.114 58.100 -0.703 0.000 1.100 228 Y CB 1.237 38.879 38.460 -1.363 0.000 1.192 228 Y HN 0.456 nan 8.280 nan 0.000 0.458 229 T N 3.497 118.068 114.554 0.028 0.000 2.908 229 T HA -0.097 4.234 4.350 -0.032 0.000 0.301 229 T C -0.010 174.830 174.700 0.233 0.000 1.019 229 T CA 0.143 62.328 62.100 0.142 0.000 1.152 229 T CB -0.220 68.750 68.868 0.170 0.000 0.966 229 T HN 0.510 nan 8.240 nan 0.000 0.540 230 H N 4.564 123.766 119.070 0.220 0.000 3.067 230 H HA 0.141 4.678 4.556 -0.032 0.000 0.265 230 H C 1.087 176.574 175.328 0.264 0.000 1.234 230 H CA -0.354 55.904 56.048 0.350 0.000 1.452 230 H CB 0.268 30.220 29.762 0.317 0.000 1.527 230 H HN 0.399 nan 8.280 nan 0.000 0.486 231 V N 6.175 126.230 119.914 0.234 0.000 2.231 231 V HA -0.330 3.771 4.120 -0.032 0.000 0.248 231 V C 2.227 178.471 176.094 0.250 0.000 1.054 231 V CA 2.077 64.510 62.300 0.222 0.000 1.015 231 V CB -0.906 31.030 31.823 0.189 0.000 0.638 231 V HN 0.633 nan 8.190 nan 0.000 0.444 232 F N 1.447 121.452 119.950 0.092 0.000 2.087 232 F HA -0.250 4.257 4.527 -0.033 0.000 0.299 232 F C 2.612 178.549 175.800 0.229 0.000 1.100 232 F CA 1.879 59.962 58.000 0.139 0.000 1.226 232 F CB -0.381 38.671 39.000 0.087 0.000 0.983 232 F HN 0.018 nan 8.300 nan 0.000 0.479 233 R N 0.592 121.257 120.500 0.276 0.000 2.083 233 R HA -0.125 4.196 4.340 -0.032 0.000 0.237 233 R C 2.189 178.475 176.300 -0.024 0.000 1.137 233 R CA 1.739 57.859 56.100 0.034 0.000 0.951 233 R CB -1.440 28.933 30.300 0.121 0.000 0.851 233 R HN 0.395 nan 8.270 nan 0.000 0.434 234 L N 1.121 122.402 121.223 0.096 0.000 2.599 234 L HA 0.088 4.409 4.340 -0.032 0.000 0.230 234 L C 2.382 179.369 176.870 0.194 0.000 1.141 234 L CA 0.163 55.100 54.840 0.162 0.000 0.877 234 L CB -0.310 41.871 42.059 0.203 0.000 1.009 234 L HN 0.147 nan 8.230 nan 0.000 0.447 235 K N 1.626 122.057 120.400 0.052 0.000 2.020 235 K HA -0.275 4.026 4.320 -0.032 0.000 0.212 235 K C 2.196 178.815 176.600 0.033 0.000 1.050 235 K CA 1.746 58.056 56.287 0.037 0.000 0.929 235 K CB -0.040 32.433 32.500 -0.046 0.000 0.714 235 K HN 0.182 nan 8.250 nan 0.000 0.443 236 K N -0.119 120.278 120.400 -0.005 0.000 2.059 236 K HA -0.241 4.060 4.320 -0.032 0.000 0.212 236 K C 2.019 178.665 176.600 0.077 0.000 1.050 236 K CA 2.107 58.403 56.287 0.015 0.000 0.927 236 K CB -0.456 32.047 32.500 0.005 0.000 0.714 236 K HN 0.383 nan 8.250 nan 0.000 0.447 237 W N 1.672 122.942 121.300 -0.050 0.000 2.353 237 W HA -0.167 4.476 4.660 -0.028 0.000 0.319 237 W C 1.816 178.268 176.519 -0.112 0.000 1.207 237 W CA 1.968 59.269 57.345 -0.073 0.000 1.291 237 W CB -0.577 28.873 29.460 -0.017 0.000 1.159 237 W HN 0.044 nan 8.180 nan 0.000 0.478 238 I N -0.675 119.866 120.570 -0.048 0.000 2.143 238 I HA -0.416 3.735 4.170 -0.032 0.000 0.245 238 I C 1.937 177.784 176.117 -0.450 0.000 1.068 238 I CA 1.119 62.204 61.300 -0.359 0.000 1.326 238 I CB -0.559 37.379 38.000 -0.102 0.000 1.028 238 I HN -0.358 nan 8.210 nan 0.000 0.412 239 Q N 0.646 120.295 119.800 -0.251 0.000 1.967 239 Q HA -0.146 4.174 4.340 -0.032 0.000 0.202 239 Q C 1.935 177.772 176.000 -0.272 0.000 0.985 239 Q CA 0.794 56.466 55.803 -0.218 0.000 0.839 239 Q CB -0.221 28.452 28.738 -0.108 0.000 0.906 239 Q HN 0.426 nan 8.270 nan 0.000 0.423 240 K N 0.985 121.237 120.400 -0.246 0.000 2.107 240 K HA -0.141 4.160 4.320 -0.032 0.000 0.211 240 K C 1.816 178.196 176.600 -0.366 0.000 1.049 240 K CA 0.482 56.624 56.287 -0.243 0.000 0.927 240 K CB 0.152 32.551 32.500 -0.168 0.000 0.714 240 K HN 0.044 nan 8.250 nan 0.000 0.452 241 V N 1.318 120.862 119.914 -0.617 0.000 2.244 241 V HA -0.202 3.899 4.120 -0.032 0.000 0.244 241 V C 2.165 177.995 176.094 -0.440 0.000 1.042 241 V CA 1.077 62.956 62.300 -0.702 0.000 1.006 241 V CB -0.155 31.027 31.823 -1.069 0.000 0.641 241 V HN 0.031 nan 8.190 nan 0.000 0.446 242 I N 0.339 120.601 120.570 -0.513 0.000 2.179 242 I HA -0.249 3.902 4.170 -0.032 0.000 0.242 242 I C 2.216 178.321 176.117 -0.020 0.000 1.088 242 I CA 1.782 62.929 61.300 -0.254 0.000 1.357 242 I CB -0.701 37.049 38.000 -0.417 0.000 1.051 242 I HN 0.316 nan 8.210 nan 0.000 0.409 243 D N 0.862 121.207 120.400 -0.091 0.000 2.221 243 D HA -0.147 4.473 4.640 -0.032 0.000 0.204 243 D C 2.257 178.547 176.300 -0.016 0.000 0.982 243 D CA 1.007 54.986 54.000 -0.035 0.000 0.857 243 D CB -0.269 40.498 40.800 -0.055 0.000 0.934 243 D HN 0.301 nan 8.370 nan 0.000 0.475 244 R N -0.080 120.394 120.500 -0.045 0.000 2.189 244 R HA 0.011 4.332 4.340 -0.032 0.000 0.223 244 R C 1.787 178.101 176.300 0.023 0.000 1.092 244 R CA 0.233 56.314 56.100 -0.033 0.000 0.989 244 R CB -0.007 30.237 30.300 -0.093 0.000 0.876 244 R HN 0.177 nan 8.270 nan 0.000 0.457 245 L N -0.653 120.620 121.223 0.083 0.000 2.201 245 L HA -0.041 4.280 4.340 -0.032 0.000 0.212 245 L C 1.442 178.360 176.870 0.079 0.000 1.105 245 L CA 1.966 56.882 54.840 0.126 0.000 0.775 245 L CB -0.975 41.221 42.059 0.227 0.000 0.913 245 L HN 0.474 nan 8.230 nan 0.000 0.440 246 G N -2.106 106.731 108.800 0.063 0.000 2.251 246 G HA2 0.159 4.100 3.960 -0.032 0.000 0.058 246 G HA3 0.159 4.100 3.960 -0.032 0.000 0.058 246 G C -0.613 174.312 174.900 0.040 0.000 0.922 246 G CA 0.399 45.525 45.100 0.044 0.000 1.133 246 G HN 0.253 nan 8.290 nan 0.000 0.410 247 S N 0.000 115.725 115.700 0.041 0.000 2.498 247 S HA 0.000 4.451 4.470 -0.032 0.000 0.327 247 S CA 0.000 58.223 58.200 0.038 0.000 1.107 247 S CB 0.000 63.216 63.200 0.027 0.000 0.593 247 S HN 0.000 nan 8.310 nan 0.000 0.517