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 3k1g_1_B DATA FIRST_RESID 1 DATA SEQUENCE MKIKQVHVRA SKIKLKETFT IALGTIESAD SAIVEIETEE GLVGYGEGGP DATA SEQUENCE GIFITGETLA GTLETIELFG QAIIGLNPFN IEKIHEVMDK ISAFAPAAKA DATA SEQUENCE AIDIACYDLM GQKAQLPLYQ LLGGYDNQVI TDITLGIDEP NVMAQKAVEK DATA SEQUENCE VKLGFDTLKI KVGTGIEADI ARVKAIREAV GFDIKLRLDA NQAWTPKDAV DATA SEQUENCE KAIQALADYQ IELVEQPVKR RDLEGLKYVT SQVNTTIMAD ESCFDAQDAL DATA SEQUENCE ELVKKGTVDV INIKLMKCGG IHEALKINQI CETAGIECMI GCMAEETTIG DATA SEQUENCE ITAAAHLAAA QKNITRADLD ATFGLETAPV TGGVSLEAKP LLELGEAAGL DATA SEQUENCE GIS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.321 176.300 0.034 0.000 1.140 1 M CA 0.000 55.336 55.300 0.060 0.000 0.988 1 M CB 0.000 32.645 32.600 0.075 0.000 1.302 2 K N 1.117 121.522 120.400 0.008 0.000 2.502 2 K HA 0.680 5.000 4.320 -0.001 0.000 0.257 2 K C -1.418 175.167 176.600 -0.025 0.000 0.938 2 K CA -0.749 55.533 56.287 -0.010 0.000 0.819 2 K CB 3.134 35.629 32.500 -0.009 0.000 1.333 2 K HN 0.647 nan 8.250 nan 0.000 0.434 3 I N 2.904 123.451 120.570 -0.038 0.000 2.452 3 I HA 0.000 4.170 4.170 -0.001 0.000 0.287 3 I C 1.437 177.530 176.117 -0.041 0.000 1.079 3 I CA 0.246 61.517 61.300 -0.048 0.000 1.387 3 I CB 0.730 38.693 38.000 -0.062 0.000 1.404 3 I HN 0.703 nan 8.210 nan 0.000 0.522 4 K N 4.676 125.054 120.400 -0.036 0.000 2.121 4 K HA 0.049 4.369 4.320 -0.001 0.000 0.203 4 K C 0.477 177.042 176.600 -0.058 0.000 1.041 4 K CA 0.693 56.960 56.287 -0.034 0.000 0.969 4 K CB 0.450 32.941 32.500 -0.015 0.000 0.799 4 K HN 0.593 nan 8.250 nan 0.000 0.456 5 Q N -0.191 119.563 119.800 -0.076 0.000 2.482 5 Q HA 0.360 4.700 4.340 -0.001 0.000 0.286 5 Q C -2.110 173.756 176.000 -0.223 0.000 1.007 5 Q CA -0.781 54.914 55.803 -0.181 0.000 0.801 5 Q CB 2.563 31.144 28.738 -0.263 0.000 1.455 5 Q HN -0.026 nan 8.270 nan 0.000 0.398 6 V N 3.255 122.989 119.914 -0.300 0.000 2.444 6 V HA 0.510 4.630 4.120 -0.001 0.000 0.294 6 V C -1.230 174.697 176.094 -0.278 0.000 1.022 6 V CA -0.719 61.469 62.300 -0.186 0.000 0.850 6 V CB 1.354 33.124 31.823 -0.088 0.000 0.992 6 V HN 0.824 nan 8.190 nan 0.000 0.426 7 H N 2.634 121.682 119.070 -0.037 0.000 2.459 7 H HA 0.790 5.346 4.556 -0.001 0.000 0.332 7 H C -0.487 174.832 175.328 -0.015 0.000 1.094 7 H CA -0.693 55.340 56.048 -0.024 0.000 1.224 7 H CB 1.983 31.732 29.762 -0.022 0.000 1.449 7 H HN 0.461 nan 8.280 nan 0.000 0.484 8 V N 3.999 123.969 119.914 0.094 0.000 2.789 8 V HA 0.677 4.796 4.120 -0.001 0.000 0.311 8 V C -1.165 174.956 176.094 0.045 0.000 1.073 8 V CA -0.718 61.615 62.300 0.055 0.000 0.921 8 V CB 1.608 33.443 31.823 0.019 0.000 1.009 8 V HN 1.020 nan 8.190 nan 0.000 0.426 9 R N 4.941 125.464 120.500 0.038 0.000 2.707 9 R HA 0.887 5.227 4.340 -0.001 0.000 0.272 9 R C -0.949 175.361 176.300 0.016 0.000 1.011 9 R CA -0.542 55.574 56.100 0.027 0.000 0.893 9 R CB 1.985 32.305 30.300 0.033 0.000 1.233 9 R HN 0.877 nan 8.270 nan 0.000 0.464 10 A N 1.023 123.848 122.820 0.007 0.000 2.354 10 A HA 0.473 4.792 4.320 -0.001 0.000 0.269 10 A C -0.406 177.180 177.584 0.002 0.000 1.109 10 A CA -0.382 51.655 52.037 0.001 0.000 0.800 10 A CB 1.067 20.064 19.000 -0.005 0.000 1.045 10 A HN 0.624 nan 8.150 nan 0.000 0.489 11 S N 1.453 117.153 115.700 -0.001 0.000 2.756 11 S HA 0.450 4.920 4.470 -0.001 0.000 0.303 11 S C -0.893 173.704 174.600 -0.006 0.000 1.135 11 S CA -0.667 57.532 58.200 -0.002 0.000 1.066 11 S CB 0.207 63.407 63.200 -0.000 0.000 1.008 11 S HN 0.583 nan 8.310 nan 0.000 0.482 12 K N 4.920 125.316 120.400 -0.005 0.000 2.389 12 K HA 0.510 4.830 4.320 -0.001 0.000 0.261 12 K C -1.057 175.540 176.600 -0.004 0.000 1.014 12 K CA -0.315 55.968 56.287 -0.006 0.000 0.920 12 K CB 1.170 33.667 32.500 -0.005 0.000 1.149 12 K HN 0.577 nan 8.250 nan 0.000 0.444 13 I N 3.375 123.942 120.570 -0.005 0.000 2.418 13 I HA 0.227 4.396 4.170 -0.001 0.000 0.287 13 I C -0.004 176.114 176.117 0.001 0.000 1.008 13 I CA -0.920 60.378 61.300 -0.003 0.000 1.104 13 I CB 1.653 39.649 38.000 -0.006 0.000 1.264 13 I HN 0.285 nan 8.210 nan 0.000 0.438 14 K N 5.995 126.398 120.400 0.005 0.000 2.355 14 K HA 0.386 4.706 4.320 -0.001 0.000 0.270 14 K C -0.678 175.930 176.600 0.012 0.000 1.003 14 K CA -0.258 56.036 56.287 0.011 0.000 0.957 14 K CB 0.805 33.312 32.500 0.013 0.000 0.939 14 K HN 0.452 nan 8.250 nan 0.000 0.482 15 L N 2.912 124.147 121.223 0.020 0.000 2.343 15 L HA 0.189 4.528 4.340 -0.001 0.000 0.275 15 L C 1.381 178.266 176.870 0.025 0.000 1.056 15 L CA -0.468 54.384 54.840 0.020 0.000 0.804 15 L CB 1.051 43.129 42.059 0.033 0.000 1.203 15 L HN 0.575 nan 8.230 nan 0.000 0.440 16 K N 1.290 121.703 120.400 0.022 0.000 2.281 16 K HA -0.125 4.195 4.320 -0.001 0.000 0.203 16 K C -0.135 176.484 176.600 0.032 0.000 1.046 16 K CA 1.067 57.368 56.287 0.024 0.000 0.938 16 K CB -0.044 32.469 32.500 0.022 0.000 0.737 16 K HN 0.676 nan 8.250 nan 0.000 0.458 17 E N -0.107 120.119 120.200 0.044 0.000 2.378 17 E HA 0.087 4.437 4.350 -0.001 0.000 0.283 17 E C -1.075 175.581 176.600 0.093 0.000 0.979 17 E CA -0.904 55.532 56.400 0.059 0.000 0.795 17 E CB 0.822 30.556 29.700 0.057 0.000 1.221 17 E HN -0.003 nan 8.360 nan 0.000 0.428 18 T N 0.376 114.986 114.554 0.094 0.000 2.933 18 T HA 0.139 4.488 4.350 -0.001 0.000 0.306 18 T C -0.274 174.546 174.700 0.201 0.000 1.045 18 T CA -0.273 61.901 62.100 0.124 0.000 1.143 18 T CB 0.128 69.046 68.868 0.084 0.000 1.003 18 T HN 0.387 nan 8.240 nan 0.000 0.540 19 F N 2.398 122.369 119.950 0.035 0.000 2.426 19 F HA 0.501 5.028 4.527 -0.001 0.000 0.348 19 F C -0.198 175.625 175.800 0.039 0.000 1.124 19 F CA -1.002 57.017 58.000 0.032 0.000 1.008 19 F CB 1.400 40.421 39.000 0.035 0.000 1.139 19 F HN 0.709 nan 8.300 nan 0.000 0.452 20 T N 8.006 122.331 114.554 -0.380 0.000 2.797 20 T HA 0.655 5.004 4.350 -0.001 0.000 0.279 20 T C -0.066 174.265 174.700 -0.614 0.000 0.991 20 T CA -0.386 61.479 62.100 -0.391 0.000 0.979 20 T CB 0.975 69.731 68.868 -0.187 0.000 0.943 20 T HN 0.583 nan 8.240 nan 0.000 0.444 21 I N -0.374 119.883 120.570 -0.521 0.000 3.294 21 I HA 0.827 4.996 4.170 -0.001 0.000 0.311 21 I C 1.347 177.253 176.117 -0.352 0.000 1.111 21 I CA -1.455 59.570 61.300 -0.458 0.000 0.976 21 I CB 1.114 38.850 38.000 -0.439 0.000 1.260 21 I HN 0.560 nan 8.210 nan 0.000 0.474 22 A N 1.419 124.060 122.820 -0.300 0.000 1.978 22 A HA -0.006 4.313 4.320 -0.001 0.000 0.220 22 A C 1.944 179.348 177.584 -0.300 0.000 1.170 22 A CA 1.537 53.422 52.037 -0.253 0.000 0.636 22 A CB -0.973 17.889 19.000 -0.231 0.000 0.810 22 A HN 0.740 nan 8.150 nan 0.000 0.448 23 L N -1.941 119.018 121.223 -0.441 0.000 2.418 23 L HA 0.294 4.634 4.340 -0.001 0.000 0.218 23 L C 1.304 177.667 176.870 -0.845 0.000 1.125 23 L CA 0.433 54.907 54.840 -0.610 0.000 0.835 23 L CB -0.480 41.126 42.059 -0.754 0.000 0.953 23 L HN 0.608 nan 8.230 nan 0.000 0.454 24 G N -0.604 107.749 108.800 -0.745 0.000 2.350 24 G HA2 0.142 4.101 3.960 -0.001 0.000 0.282 24 G HA3 0.142 4.101 3.960 -0.001 0.000 0.282 24 G C -0.937 173.831 174.900 -0.220 0.000 1.314 24 G CA -0.217 44.619 45.100 -0.441 0.000 0.915 24 G HN -0.024 nan 8.290 nan 0.000 0.499 25 T N -1.690 112.919 114.554 0.091 0.000 2.932 25 T HA 0.760 5.110 4.350 -0.001 0.000 0.289 25 T C -0.602 174.266 174.700 0.280 0.000 1.039 25 T CA -0.844 61.332 62.100 0.127 0.000 1.024 25 T CB 2.188 71.096 68.868 0.067 0.000 1.090 25 T HN 1.303 nan 8.240 nan 0.000 0.496 26 I N 1.660 122.368 120.570 0.231 0.000 2.533 26 I HA 0.375 4.545 4.170 -0.001 0.000 0.290 26 I C 0.051 176.258 176.117 0.150 0.000 1.056 26 I CA -0.852 60.563 61.300 0.193 0.000 1.057 26 I CB 2.056 40.200 38.000 0.240 0.000 1.240 26 I HN 1.025 nan 8.210 nan 0.000 0.423 27 E N 4.315 124.570 120.200 0.091 0.000 2.601 27 E HA 0.172 4.521 4.350 -0.001 0.000 0.219 27 E C 0.031 176.659 176.600 0.047 0.000 0.964 27 E CA -0.052 56.391 56.400 0.072 0.000 1.050 27 E CB 1.153 30.886 29.700 0.056 0.000 1.068 27 E HN 0.393 nan 8.360 nan 0.000 0.496 28 S N 0.494 116.214 115.700 0.034 0.000 2.533 28 S HA 0.559 5.028 4.470 -0.001 0.000 0.271 28 S C -1.680 172.921 174.600 0.002 0.000 1.143 28 S CA -0.516 57.693 58.200 0.015 0.000 0.891 28 S CB 1.675 64.879 63.200 0.007 0.000 1.105 28 S HN 0.191 nan 8.310 nan 0.000 0.468 29 A N 3.537 126.355 122.820 -0.004 0.000 2.621 29 A HA 0.533 4.853 4.320 -0.001 0.000 0.329 29 A C -0.939 176.634 177.584 -0.018 0.000 1.458 29 A CA -0.454 51.574 52.037 -0.015 0.000 1.052 29 A CB -0.188 18.800 19.000 -0.020 0.000 1.142 29 A HN 0.683 nan 8.150 nan 0.000 0.523 30 D N 2.357 122.742 120.400 -0.025 0.000 2.373 30 D HA 0.441 5.081 4.640 -0.001 0.000 0.227 30 D C 0.119 176.403 176.300 -0.027 0.000 1.091 30 D CA 0.237 54.222 54.000 -0.024 0.000 0.840 30 D CB 1.438 42.222 40.800 -0.027 0.000 1.060 30 D HN 0.498 nan 8.370 nan 0.000 0.502 31 S N 0.039 115.727 115.700 -0.020 0.000 2.632 31 S HA 0.853 5.323 4.470 -0.001 0.000 0.289 31 S C -0.606 173.989 174.600 -0.009 0.000 1.115 31 S CA -1.089 57.100 58.200 -0.018 0.000 0.889 31 S CB 2.087 65.278 63.200 -0.015 0.000 1.116 31 S HN 0.351 nan 8.310 nan 0.000 0.486 32 A N 1.239 124.055 122.820 -0.007 0.000 2.276 32 A HA 0.744 5.063 4.320 -0.001 0.000 0.316 32 A C -0.484 177.111 177.584 0.018 0.000 1.229 32 A CA -0.807 51.231 52.037 0.001 0.000 0.851 32 A CB -0.135 18.859 19.000 -0.009 0.000 1.165 32 A HN 0.803 nan 8.150 nan 0.000 0.513 33 I N 3.175 123.764 120.570 0.032 0.000 2.378 33 I HA 0.364 4.534 4.170 -0.001 0.000 0.291 33 I C -0.606 175.553 176.117 0.071 0.000 0.992 33 I CA -0.681 60.654 61.300 0.058 0.000 1.154 33 I CB 1.827 39.866 38.000 0.065 0.000 1.315 33 I HN 0.307 nan 8.210 nan 0.000 0.448 34 V N 6.044 126.005 119.914 0.078 0.000 2.581 34 V HA 0.398 4.518 4.120 -0.001 0.000 0.303 34 V C -0.252 175.869 176.094 0.044 0.000 1.041 34 V CA -0.634 61.704 62.300 0.063 0.000 0.907 34 V CB 1.970 33.818 31.823 0.042 0.000 0.994 34 V HN 0.677 nan 8.190 nan 0.000 0.442 35 E N 4.185 124.397 120.200 0.020 0.000 2.216 35 E HA 0.511 4.861 4.350 -0.001 0.000 0.260 35 E C -1.291 175.310 176.600 0.003 0.000 0.880 35 E CA -0.394 55.936 56.400 -0.116 0.000 0.765 35 E CB 2.373 31.971 29.700 -0.170 0.000 1.174 35 E HN 0.523 nan 8.360 nan 0.000 0.417 36 I N 2.735 123.249 120.570 -0.095 0.000 2.321 36 I HA 0.186 4.355 4.170 -0.001 0.000 0.291 36 I C 0.149 176.230 176.117 -0.061 0.000 0.998 36 I CA -0.377 60.895 61.300 -0.047 0.000 1.227 36 I CB 1.182 39.132 38.000 -0.083 0.000 1.368 36 I HN 0.485 nan 8.210 nan 0.000 0.466 37 E N 5.733 125.943 120.200 0.017 0.000 2.179 37 E HA 0.396 4.746 4.350 -0.001 0.000 0.275 37 E C -0.563 176.028 176.600 -0.015 0.000 0.945 37 E CA -0.574 55.831 56.400 0.009 0.000 0.792 37 E CB 1.478 31.250 29.700 0.121 0.000 1.125 37 E HN 0.666 nan 8.360 nan 0.000 0.397 38 T N 1.194 115.731 114.554 -0.029 0.000 2.912 38 T HA 0.231 4.580 4.350 -0.001 0.000 0.280 38 T C 1.012 175.704 174.700 -0.012 0.000 0.989 38 T CA -0.793 61.291 62.100 -0.027 0.000 0.995 38 T CB 1.324 70.174 68.868 -0.031 0.000 1.077 38 T HN 0.439 nan 8.240 nan 0.000 0.531 39 E N 0.792 120.986 120.200 -0.010 0.000 2.110 39 E HA -0.168 4.182 4.350 -0.001 0.000 0.193 39 E C 2.045 178.643 176.600 -0.002 0.000 0.988 39 E CA 1.656 58.053 56.400 -0.005 0.000 0.804 39 E CB -0.180 29.516 29.700 -0.005 0.000 0.745 39 E HN 0.966 nan 8.360 nan 0.000 0.458 40 E N -0.430 119.770 120.200 -0.001 0.000 2.418 40 E HA -0.029 4.321 4.350 -0.001 0.000 0.197 40 E C 1.234 177.833 176.600 -0.001 0.000 1.026 40 E CA 0.850 57.251 56.400 0.001 0.000 0.862 40 E CB 0.104 29.808 29.700 0.006 0.000 0.799 40 E HN 0.222 nan 8.360 nan 0.000 0.518 41 G N 0.967 109.764 108.800 -0.005 0.000 2.284 41 G HA2 -0.208 3.752 3.960 -0.001 0.000 0.201 41 G HA3 -0.208 3.752 3.960 -0.001 0.000 0.201 41 G C 0.203 175.092 174.900 -0.018 0.000 0.998 41 G CA -0.028 45.067 45.100 -0.008 0.000 0.651 41 G HN 0.152 nan 8.290 nan 0.000 0.489 42 L N 1.334 122.543 121.223 -0.022 0.000 2.461 42 L HA 0.545 4.885 4.340 -0.001 0.000 0.272 42 L C 0.377 177.204 176.870 -0.072 0.000 1.197 42 L CA -0.365 54.453 54.840 -0.037 0.000 0.836 42 L CB 1.283 43.323 42.059 -0.032 0.000 1.105 42 L HN -0.020 nan 8.230 nan 0.000 0.477 43 V N 1.412 121.259 119.914 -0.110 0.000 2.588 43 V HA 0.591 4.710 4.120 -0.001 0.000 0.304 43 V C 0.383 176.284 176.094 -0.322 0.000 1.042 43 V CA -0.571 61.598 62.300 -0.217 0.000 0.877 43 V CB 1.777 33.433 31.823 -0.279 0.000 0.996 43 V HN 0.880 nan 8.190 nan 0.000 0.425 44 G N 2.584 111.184 108.800 -0.334 0.000 2.388 44 G HA2 0.619 4.579 3.960 -0.001 0.000 0.330 44 G HA3 0.619 4.579 3.960 -0.001 0.000 0.330 44 G C -1.599 173.044 174.900 -0.430 0.000 1.142 44 G CA -0.325 44.599 45.100 -0.294 0.000 0.908 44 G HN 0.470 nan 8.290 nan 0.000 0.473 45 Y N 0.336 120.628 120.300 -0.014 0.000 2.341 45 Y HA 0.632 5.182 4.550 -0.001 0.000 0.337 45 Y C 0.848 176.750 175.900 0.003 0.000 1.014 45 Y CA -0.187 57.910 58.100 -0.005 0.000 1.111 45 Y CB 2.449 40.906 38.460 -0.006 0.000 1.194 45 Y HN 0.748 nan 8.280 nan 0.000 0.462 46 G N 1.654 110.538 108.800 0.140 0.000 2.672 46 G HA2 0.624 4.584 3.960 -0.001 0.000 0.292 46 G HA3 0.624 4.584 3.960 -0.001 0.000 0.292 46 G C -1.929 173.022 174.900 0.086 0.000 1.375 46 G CA -0.814 44.342 45.100 0.093 0.000 0.890 46 G HN 0.512 nan 8.290 nan 0.000 0.476 47 E N -0.667 119.569 120.200 0.060 0.000 2.352 47 E HA 0.580 4.930 4.350 -0.001 0.000 0.280 47 E C -0.892 175.723 176.600 0.025 0.000 0.930 47 E CA -1.022 55.403 56.400 0.041 0.000 0.765 47 E CB 2.031 31.750 29.700 0.032 0.000 1.219 47 E HN 0.817 nan 8.360 nan 0.000 0.434 48 G N 1.471 110.279 108.800 0.013 0.000 2.605 48 G HA2 0.556 4.515 3.960 -0.001 0.000 0.304 48 G HA3 0.556 4.515 3.960 -0.001 0.000 0.304 48 G C -0.469 174.421 174.900 -0.016 0.000 1.333 48 G CA -0.549 44.550 45.100 -0.001 0.000 0.973 48 G HN 0.417 nan 8.290 nan 0.000 0.507 49 G N 4.091 112.876 108.800 -0.025 0.000 3.102 49 G HA2 0.612 4.571 3.960 -0.001 0.000 0.345 49 G HA3 0.612 4.571 3.960 -0.001 0.000 0.345 49 G C -2.249 172.623 174.900 -0.046 0.000 1.200 49 G CA -1.298 43.781 45.100 -0.034 0.000 1.163 49 G HN 0.459 nan 8.290 nan 0.000 0.465 50 P HA 0.213 nan 4.420 nan 0.000 0.271 50 P C 0.278 177.529 177.300 -0.081 0.000 1.216 50 P CA 0.064 63.130 63.100 -0.058 0.000 0.771 50 P CB 1.973 33.642 31.700 -0.052 0.000 0.864 51 G N 3.426 112.178 108.800 -0.080 0.000 2.788 51 G HA2 0.220 4.179 3.960 -0.001 0.000 0.327 51 G HA3 0.220 4.179 3.960 -0.001 0.000 0.327 51 G C 0.837 175.646 174.900 -0.151 0.000 1.249 51 G CA -0.579 44.433 45.100 -0.145 0.000 1.063 51 G HN 0.586 nan 8.290 nan 0.000 0.497 52 I N 2.353 122.776 120.570 -0.246 0.000 2.194 52 I HA -0.183 3.986 4.170 -0.001 0.000 0.246 52 I C 1.985 178.071 176.117 -0.051 0.000 1.093 52 I CA 1.408 62.619 61.300 -0.149 0.000 1.355 52 I CB 0.135 38.041 38.000 -0.156 0.000 1.046 52 I HN 0.637 nan 8.210 nan 0.000 0.413 53 F N -1.182 118.798 119.950 0.050 0.000 2.773 53 F HA 0.190 4.717 4.527 -0.001 0.000 0.304 53 F C 1.551 177.392 175.800 0.069 0.000 1.129 53 F CA -0.350 57.679 58.000 0.048 0.000 1.378 53 F CB -0.375 38.639 39.000 0.023 0.000 1.095 53 F HN -0.082 nan 8.300 nan 0.000 0.565 54 I N 0.788 121.544 120.570 0.310 0.000 3.136 54 I HA -0.027 4.142 4.170 -0.001 0.000 0.262 54 I C 2.249 178.568 176.117 0.336 0.000 1.132 54 I CA 1.538 63.007 61.300 0.280 0.000 1.450 54 I CB -0.796 37.306 38.000 0.170 0.000 1.315 54 I HN 0.277 nan 8.210 nan 0.000 0.460 55 T N -2.718 112.007 114.554 0.285 0.000 3.003 55 T HA 0.344 4.693 4.350 -0.001 0.000 0.261 55 T C 1.499 176.421 174.700 0.372 0.000 1.003 55 T CA 0.689 63.065 62.100 0.459 0.000 0.917 55 T CB 0.829 69.949 68.868 0.420 0.000 1.084 55 T HN 0.456 nan 8.240 nan 0.000 0.522 56 G N 1.397 110.325 108.800 0.213 0.000 2.205 56 G HA2 -0.249 3.711 3.960 -0.001 0.000 0.261 56 G HA3 -0.249 3.711 3.960 -0.001 0.000 0.261 56 G C -0.148 174.824 174.900 0.119 0.000 0.980 56 G CA 0.192 45.384 45.100 0.154 0.000 0.632 56 G HN 0.675 nan 8.290 nan 0.000 0.533 57 E N 1.191 121.460 120.200 0.116 0.000 2.390 57 E HA 0.484 4.833 4.350 -0.001 0.000 0.261 57 E C 0.839 177.437 176.600 -0.002 0.000 1.076 57 E CA 0.672 57.101 56.400 0.049 0.000 0.905 57 E CB 0.661 30.364 29.700 0.006 0.000 0.984 57 E HN 0.475 nan 8.360 nan 0.000 0.427 58 T N -0.713 113.833 114.554 -0.014 0.000 2.930 58 T HA 0.243 4.592 4.350 -0.001 0.000 0.290 58 T C 0.512 175.189 174.700 -0.037 0.000 1.052 58 T CA -0.924 61.158 62.100 -0.030 0.000 1.017 58 T CB 1.114 69.970 68.868 -0.020 0.000 1.137 58 T HN 0.293 nan 8.240 nan 0.000 0.511 59 L N 1.580 122.780 121.223 -0.039 0.000 2.056 59 L HA 0.233 4.572 4.340 -0.001 0.000 0.207 59 L C 2.707 179.554 176.870 -0.038 0.000 1.078 59 L CA 2.390 57.207 54.840 -0.038 0.000 0.749 59 L CB -1.487 40.552 42.059 -0.033 0.000 0.901 59 L HN 0.946 nan 8.230 nan 0.000 0.433 60 A N -0.570 122.230 122.820 -0.033 0.000 1.877 60 A HA -0.060 4.260 4.320 -0.001 0.000 0.216 60 A C 2.337 179.894 177.584 -0.045 0.000 1.186 60 A CA 1.546 53.562 52.037 -0.034 0.000 0.620 60 A CB -1.547 17.437 19.000 -0.026 0.000 0.822 60 A HN 0.505 nan 8.150 nan 0.000 0.443 61 G N -1.266 107.508 108.800 -0.043 0.000 2.408 61 G HA2 -0.122 3.837 3.960 -0.001 0.000 0.217 61 G HA3 -0.122 3.837 3.960 -0.001 0.000 0.217 61 G C 1.548 176.396 174.900 -0.087 0.000 1.150 61 G CA 1.612 46.679 45.100 -0.054 0.000 0.776 61 G HN 0.433 nan 8.290 nan 0.000 0.542 62 T N 1.346 115.853 114.554 -0.078 0.000 2.821 62 T HA -0.010 4.340 4.350 -0.001 0.000 0.267 62 T C 2.421 177.054 174.700 -0.111 0.000 1.046 62 T CA 0.781 62.822 62.100 -0.097 0.000 1.139 62 T CB -0.153 68.675 68.868 -0.066 0.000 0.871 62 T HN 0.148 nan 8.240 nan 0.000 0.454 63 L N 0.629 121.803 121.223 -0.083 0.000 2.027 63 L HA -0.070 4.269 4.340 -0.001 0.000 0.206 63 L C 2.824 179.630 176.870 -0.106 0.000 1.074 63 L CA 1.436 56.230 54.840 -0.077 0.000 0.745 63 L CB -0.473 41.556 42.059 -0.050 0.000 0.898 63 L HN 0.299 nan 8.230 nan 0.000 0.433 64 E N -0.349 119.786 120.200 -0.109 0.000 2.110 64 E HA -0.209 4.141 4.350 -0.001 0.000 0.193 64 E C 1.977 178.453 176.600 -0.206 0.000 0.988 64 E CA 1.779 58.106 56.400 -0.123 0.000 0.804 64 E CB 0.121 29.763 29.700 -0.096 0.000 0.745 64 E HN 0.419 nan 8.360 nan 0.000 0.458 65 T N 1.113 115.495 114.554 -0.286 0.000 2.777 65 T HA -0.093 4.256 4.350 -0.001 0.000 0.266 65 T C 1.894 176.128 174.700 -0.777 0.000 1.040 65 T CA 1.070 62.832 62.100 -0.564 0.000 1.141 65 T CB -0.136 68.385 68.868 -0.578 0.000 0.868 65 T HN 0.180 nan 8.240 nan 0.000 0.444 66 I N 0.953 121.265 120.570 -0.430 0.000 2.286 66 I HA -0.146 4.023 4.170 -0.001 0.000 0.248 66 I C 2.871 178.915 176.117 -0.121 0.000 1.115 66 I CA 1.184 62.356 61.300 -0.213 0.000 1.392 66 I CB -0.305 37.654 38.000 -0.068 0.000 1.065 66 I HN 0.240 nan 8.210 nan 0.000 0.418 67 E N 1.248 121.368 120.200 -0.134 0.000 2.077 67 E HA -0.202 4.148 4.350 -0.001 0.000 0.193 67 E C 2.330 178.889 176.600 -0.068 0.000 0.989 67 E CA 1.279 57.631 56.400 -0.081 0.000 0.800 67 E CB -0.043 29.610 29.700 -0.078 0.000 0.746 67 E HN 0.487 nan 8.360 nan 0.000 0.452 68 L N -0.040 121.107 121.223 -0.126 0.000 2.046 68 L HA -0.178 4.162 4.340 -0.001 0.000 0.208 68 L C 2.574 179.493 176.870 0.082 0.000 1.077 68 L CA 0.919 55.721 54.840 -0.063 0.000 0.747 68 L CB -0.512 41.471 42.059 -0.126 0.000 0.896 68 L HN 0.100 nan 8.230 nan 0.000 0.432 69 F N 0.485 120.406 119.950 -0.049 0.000 2.134 69 F HA -0.097 4.429 4.527 -0.001 0.000 0.299 69 F C 2.541 178.300 175.800 -0.068 0.000 1.097 69 F CA 0.963 58.925 58.000 -0.063 0.000 1.264 69 F CB -1.756 37.199 39.000 -0.075 0.000 1.001 69 F HN 0.022 nan 8.300 nan 0.000 0.479 70 G N 0.088 108.968 108.800 0.134 0.000 2.459 70 G HA2 -0.282 3.677 3.960 -0.001 0.000 0.217 70 G HA3 -0.282 3.677 3.960 -0.001 0.000 0.217 70 G C 1.394 176.293 174.900 -0.001 0.000 1.183 70 G CA 0.894 46.014 45.100 0.032 0.000 0.776 70 G HN 0.536 nan 8.290 nan 0.000 0.552 71 Q N -0.136 119.664 119.800 -0.000 0.000 2.482 71 Q HA 0.454 4.793 4.340 -0.001 0.000 0.209 71 Q C 2.067 178.066 176.000 -0.002 0.000 0.961 71 Q CA 0.915 56.710 55.803 -0.014 0.000 0.945 71 Q CB 0.001 28.728 28.738 -0.018 0.000 1.012 71 Q HN 0.394 nan 8.270 nan 0.000 0.515 72 A N 1.602 124.433 122.820 0.018 0.000 2.169 72 A HA 0.177 4.497 4.320 -0.001 0.000 0.210 72 A C 1.783 179.357 177.584 -0.016 0.000 1.168 72 A CA 0.096 52.140 52.037 0.012 0.000 0.813 72 A CB -0.149 18.876 19.000 0.042 0.000 0.861 72 A HN 0.568 nan 8.150 nan 0.000 0.481 73 I N -3.221 117.334 120.570 -0.026 0.000 3.941 73 I HA 0.347 4.517 4.170 -0.001 0.000 0.335 73 I C -0.566 175.521 176.117 -0.050 0.000 1.402 73 I CA -0.623 60.646 61.300 -0.052 0.000 1.112 73 I CB 0.086 38.039 38.000 -0.078 0.000 1.043 73 I HN -0.166 nan 8.210 nan 0.000 0.395 74 I N 3.702 124.247 120.570 -0.041 0.000 2.683 74 I HA 0.111 4.281 4.170 -0.001 0.000 0.286 74 I C 1.558 177.653 176.117 -0.037 0.000 1.175 74 I CA 1.492 62.766 61.300 -0.043 0.000 1.429 74 I CB -0.216 37.760 38.000 -0.040 0.000 1.371 74 I HN 0.644 nan 8.210 nan 0.000 0.569 75 G N 5.551 114.329 108.800 -0.036 0.000 2.217 75 G HA2 -0.220 3.740 3.960 -0.001 0.000 0.246 75 G HA3 -0.220 3.740 3.960 -0.001 0.000 0.246 75 G C 0.327 175.209 174.900 -0.029 0.000 0.990 75 G CA -0.339 44.744 45.100 -0.029 0.000 0.627 75 G HN 0.464 nan 8.290 nan 0.000 0.522 76 L N 0.707 121.907 121.223 -0.039 0.000 2.453 76 L HA 0.363 4.703 4.340 -0.001 0.000 0.261 76 L C 0.660 177.508 176.870 -0.037 0.000 1.179 76 L CA -0.818 53.997 54.840 -0.041 0.000 0.813 76 L CB 0.637 42.660 42.059 -0.060 0.000 1.110 76 L HN 0.186 nan 8.230 nan 0.000 0.466 77 N N 2.006 120.693 118.700 -0.022 0.000 2.472 77 N HA 0.165 4.904 4.740 -0.001 0.000 0.277 77 N C -1.968 173.519 175.510 -0.037 0.000 1.081 77 N CA -1.728 51.325 53.050 0.006 0.000 0.973 77 N CB 1.868 40.390 38.487 0.058 0.000 1.105 77 N HN 0.220 nan 8.380 nan 0.000 0.470 78 P HA -0.046 nan 4.420 nan 0.000 0.219 78 P C 0.790 177.907 177.300 -0.305 0.000 1.146 78 P CA 1.116 64.075 63.100 -0.235 0.000 0.808 78 P CB 0.048 31.557 31.700 -0.318 0.000 0.779 79 F N -1.239 118.632 119.950 -0.131 0.000 2.407 79 F HA -0.035 4.491 4.527 -0.001 0.000 0.299 79 F C 1.422 177.145 175.800 -0.129 0.000 1.097 79 F CA 0.758 58.678 58.000 -0.134 0.000 1.422 79 F CB -0.853 38.096 39.000 -0.085 0.000 1.067 79 F HN -0.114 nan 8.300 nan 0.000 0.539 80 N N 1.337 120.058 118.700 0.035 0.000 3.243 80 N HA -0.039 4.701 4.740 -0.001 0.000 0.310 80 N C 1.374 176.829 175.510 -0.091 0.000 1.313 80 N CA 0.111 53.153 53.050 -0.013 0.000 1.204 80 N CB -0.530 37.947 38.487 -0.015 0.000 1.483 80 N HN 0.164 nan 8.380 nan 0.000 0.553 81 I N 0.486 120.974 120.570 -0.136 0.000 2.454 81 I HA -0.170 4.000 4.170 -0.001 0.000 0.254 81 I C 1.831 177.798 176.117 -0.250 0.000 1.156 81 I CA 1.279 62.446 61.300 -0.222 0.000 1.433 81 I CB 0.138 37.965 38.000 -0.289 0.000 1.082 81 I HN 0.278 nan 8.210 nan 0.000 0.432 82 E N 0.462 120.567 120.200 -0.159 0.000 2.031 82 E HA -0.285 4.065 4.350 -0.001 0.000 0.193 82 E C 2.169 178.725 176.600 -0.074 0.000 0.994 82 E CA 1.301 57.638 56.400 -0.107 0.000 0.800 82 E CB -0.310 29.395 29.700 0.008 0.000 0.752 82 E HN 0.524 nan 8.360 nan 0.000 0.447 83 K N 0.663 121.024 120.400 -0.066 0.000 2.155 83 K HA -0.043 4.277 4.320 -0.001 0.000 0.203 83 K C 2.264 178.803 176.600 -0.103 0.000 1.052 83 K CA 0.510 56.760 56.287 -0.062 0.000 0.948 83 K CB -0.046 32.424 32.500 -0.051 0.000 0.728 83 K HN 0.014 nan 8.250 nan 0.000 0.448 84 I N 0.514 120.995 120.570 -0.148 0.000 2.226 84 I HA -0.297 3.872 4.170 -0.001 0.000 0.245 84 I C 2.278 178.204 176.117 -0.319 0.000 1.100 84 I CA 1.144 62.306 61.300 -0.230 0.000 1.374 84 I CB -0.291 37.552 38.000 -0.261 0.000 1.057 84 I HN 0.328 nan 8.210 nan 0.000 0.413 85 H N 0.018 118.939 119.070 -0.248 0.000 2.428 85 H HA -0.138 4.418 4.556 -0.001 0.000 0.296 85 H C 2.077 177.312 175.328 -0.155 0.000 1.062 85 H CA 1.372 57.290 56.048 -0.217 0.000 1.350 85 H CB 0.108 29.749 29.762 -0.203 0.000 1.403 85 H HN 0.451 nan 8.280 nan 0.000 0.533 86 E N 0.839 121.026 120.200 -0.022 0.000 2.077 86 E HA -0.115 4.235 4.350 -0.001 0.000 0.193 86 E C 2.252 178.817 176.600 -0.058 0.000 0.989 86 E CA 0.991 57.380 56.400 -0.018 0.000 0.800 86 E CB 0.199 29.893 29.700 -0.010 0.000 0.746 86 E HN 0.084 nan 8.360 nan 0.000 0.452 87 V N 1.236 121.087 119.914 -0.105 0.000 2.295 87 V HA -0.300 3.819 4.120 -0.001 0.000 0.246 87 V C 2.515 178.508 176.094 -0.170 0.000 1.049 87 V CA 2.075 64.307 62.300 -0.113 0.000 1.024 87 V CB -0.437 31.311 31.823 -0.126 0.000 0.648 87 V HN 0.392 nan 8.190 nan 0.000 0.447 88 M N -0.487 118.894 119.600 -0.366 0.000 2.117 88 M HA -0.184 4.295 4.480 -0.001 0.000 0.262 88 M C 1.941 178.100 176.300 -0.234 0.000 1.065 88 M CA 1.800 56.699 55.300 -0.669 0.000 1.114 88 M CB -0.691 31.195 32.600 -1.189 0.000 1.361 88 M HN 0.313 nan 8.290 nan 0.000 0.408 89 D N 0.344 120.677 120.400 -0.113 0.000 2.178 89 D HA -0.130 4.510 4.640 -0.001 0.000 0.202 89 D C 1.845 178.173 176.300 0.047 0.000 0.974 89 D CA 1.131 55.141 54.000 0.017 0.000 0.841 89 D CB -0.212 40.616 40.800 0.047 0.000 0.953 89 D HN 0.347 nan 8.370 nan 0.000 0.478 90 K N 0.302 120.717 120.400 0.024 0.000 2.155 90 K HA 0.005 4.325 4.320 -0.001 0.000 0.203 90 K C 2.054 178.696 176.600 0.070 0.000 1.052 90 K CA 0.453 56.765 56.287 0.041 0.000 0.948 90 K CB 0.081 32.594 32.500 0.021 0.000 0.728 90 K HN 0.060 nan 8.250 nan 0.000 0.448 91 I N -0.132 120.500 120.570 0.103 0.000 2.286 91 I HA -0.113 4.057 4.170 -0.001 0.000 0.245 91 I C 0.974 177.204 176.117 0.188 0.000 1.104 91 I CA 0.452 61.854 61.300 0.170 0.000 1.397 91 I CB 0.243 38.427 38.000 0.308 0.000 1.072 91 I HN 0.024 nan 8.210 nan 0.000 0.417 92 S N -0.474 115.372 115.700 0.244 0.000 2.557 92 S HA 0.601 5.070 4.470 -0.001 0.000 0.291 92 S C 0.463 175.177 174.600 0.191 0.000 1.116 92 S CA -0.379 57.949 58.200 0.213 0.000 0.992 92 S CB 1.811 65.173 63.200 0.271 0.000 1.028 92 S HN 0.194 nan 8.310 nan 0.000 0.484 93 A N 3.613 126.537 122.820 0.173 0.000 2.119 93 A HA 0.360 4.679 4.320 -0.001 0.000 0.217 93 A C 0.259 178.026 177.584 0.305 0.000 1.153 93 A CA 0.615 52.765 52.037 0.188 0.000 0.692 93 A CB -0.241 18.846 19.000 0.144 0.000 0.799 93 A HN 1.041 nan 8.150 nan 0.000 0.458 94 F N -1.752 118.262 119.950 0.106 0.000 3.055 94 F HA 0.502 5.028 4.527 -0.001 0.000 0.358 94 F C -0.630 175.245 175.800 0.125 0.000 1.262 94 F CA -0.272 57.797 58.000 0.116 0.000 1.172 94 F CB 0.903 39.956 39.000 0.089 0.000 1.503 94 F HN 0.121 nan 8.300 nan 0.000 0.621 95 A N 7.456 130.042 122.820 -0.389 0.000 3.208 95 A HA 0.391 4.711 4.320 -0.001 0.000 0.252 95 A C -2.491 174.950 177.584 -0.238 0.000 1.225 95 A CA -0.587 51.261 52.037 -0.314 0.000 0.980 95 A CB -0.054 18.917 19.000 -0.049 0.000 1.414 95 A HN 0.377 nan 8.150 nan 0.000 0.721 96 P HA -0.197 nan 4.420 nan 0.000 0.218 96 P C 1.540 178.792 177.300 -0.080 0.000 1.148 96 P CA 1.956 64.946 63.100 -0.183 0.000 0.822 96 P CB 0.255 31.836 31.700 -0.199 0.000 0.784 97 A N 0.530 123.289 122.820 -0.103 0.000 1.898 97 A HA 0.036 4.356 4.320 -0.001 0.000 0.216 97 A C 2.523 180.109 177.584 0.003 0.000 1.181 97 A CA 1.917 53.926 52.037 -0.046 0.000 0.620 97 A CB -1.455 17.510 19.000 -0.059 0.000 0.819 97 A HN 0.232 nan 8.150 nan 0.000 0.442 98 A N -0.078 122.753 122.820 0.018 0.000 1.898 98 A HA -0.124 4.196 4.320 -0.001 0.000 0.216 98 A C 2.104 179.845 177.584 0.261 0.000 1.181 98 A CA 1.741 53.833 52.037 0.091 0.000 0.620 98 A CB -0.385 18.598 19.000 -0.028 0.000 0.819 98 A HN 0.529 nan 8.150 nan 0.000 0.442 99 K N -0.235 120.322 120.400 0.262 0.000 2.057 99 K HA -0.017 4.302 4.320 -0.001 0.000 0.206 99 K C 2.320 178.946 176.600 0.043 0.000 1.050 99 K CA 1.063 57.407 56.287 0.095 0.000 0.935 99 K CB -0.317 32.207 32.500 0.039 0.000 0.715 99 K HN 0.424 nan 8.250 nan 0.000 0.439 100 A N 1.675 124.540 122.820 0.074 0.000 1.902 100 A HA -0.145 4.175 4.320 -0.001 0.000 0.217 100 A C 2.407 180.029 177.584 0.064 0.000 1.181 100 A CA 1.883 53.965 52.037 0.076 0.000 0.623 100 A CB -0.801 18.227 19.000 0.047 0.000 0.818 100 A HN 0.331 nan 8.150 nan 0.000 0.443 101 A N 0.020 122.875 122.820 0.057 0.000 1.892 101 A HA -0.143 4.176 4.320 -0.001 0.000 0.218 101 A C 2.052 179.664 177.584 0.047 0.000 1.188 101 A CA 1.835 53.904 52.037 0.053 0.000 0.631 101 A CB -0.519 18.512 19.000 0.051 0.000 0.822 101 A HN 0.434 nan 8.150 nan 0.000 0.447 102 I N 0.214 120.808 120.570 0.040 0.000 2.233 102 I HA -0.171 3.999 4.170 -0.001 0.000 0.243 102 I C 2.353 178.445 176.117 -0.041 0.000 1.093 102 I CA 1.779 63.071 61.300 -0.014 0.000 1.380 102 I CB -1.355 36.608 38.000 -0.061 0.000 1.067 102 I HN 0.488 nan 8.210 nan 0.000 0.413 103 D N 1.576 121.960 120.400 -0.027 0.000 2.092 103 D HA -0.215 4.425 4.640 -0.001 0.000 0.193 103 D C 2.273 178.693 176.300 0.200 0.000 0.994 103 D CA 1.610 55.664 54.000 0.090 0.000 0.828 103 D CB -0.079 40.868 40.800 0.245 0.000 0.963 103 D HN 0.322 nan 8.370 nan 0.000 0.450 104 I N 1.231 121.895 120.570 0.157 0.000 2.208 104 I HA -0.280 3.890 4.170 -0.001 0.000 0.245 104 I C 2.786 178.967 176.117 0.107 0.000 1.097 104 I CA 1.249 62.638 61.300 0.148 0.000 1.363 104 I CB -0.338 37.716 38.000 0.090 0.000 1.051 104 I HN 0.035 nan 8.210 nan 0.000 0.413 105 A N -0.180 122.669 122.820 0.048 0.000 1.902 105 A HA -0.235 4.085 4.320 -0.001 0.000 0.217 105 A C 2.449 179.996 177.584 -0.063 0.000 1.181 105 A CA 1.871 53.901 52.037 -0.010 0.000 0.623 105 A CB -1.216 17.761 19.000 -0.038 0.000 0.818 105 A HN 0.551 nan 8.150 nan 0.000 0.443 106 C N -2.291 116.957 119.300 -0.087 0.000 2.429 106 C HA -0.093 4.366 4.460 -0.001 0.000 0.277 106 C C 2.490 177.316 174.990 -0.272 0.000 1.262 106 C CA 0.931 59.822 59.018 -0.211 0.000 1.733 106 C CB -1.654 25.923 27.740 -0.272 0.000 2.010 106 C HN 0.709 nan 8.230 nan 0.000 0.483 107 Y N 0.814 121.038 120.300 -0.127 0.000 2.293 107 Y HA -0.165 4.384 4.550 -0.001 0.000 0.291 107 Y C 2.285 178.095 175.900 -0.149 0.000 1.137 107 Y CA 1.920 59.943 58.100 -0.129 0.000 1.202 107 Y CB -0.390 38.035 38.460 -0.058 0.000 0.990 107 Y HN 0.327 nan 8.280 nan 0.000 0.537 108 D N 0.156 120.568 120.400 0.019 0.000 2.117 108 D HA -0.169 4.470 4.640 -0.001 0.000 0.197 108 D C 2.002 178.251 176.300 -0.084 0.000 0.987 108 D CA 1.275 55.261 54.000 -0.024 0.000 0.829 108 D CB -0.258 40.551 40.800 0.016 0.000 0.961 108 D HN 0.286 nan 8.370 nan 0.000 0.460 109 L N -0.378 120.757 121.223 -0.147 0.000 2.083 109 L HA -0.135 4.205 4.340 -0.001 0.000 0.209 109 L C 2.720 179.420 176.870 -0.283 0.000 1.083 109 L CA 0.790 55.514 54.840 -0.195 0.000 0.752 109 L CB -0.311 41.612 42.059 -0.228 0.000 0.899 109 L HN 0.147 nan 8.230 nan 0.000 0.433 110 M N -0.818 118.511 119.600 -0.453 0.000 2.086 110 M HA -0.149 4.330 4.480 -0.001 0.000 0.261 110 M C 2.369 178.592 176.300 -0.128 0.000 1.067 110 M CA 1.996 56.900 55.300 -0.659 0.000 1.116 110 M CB -1.010 31.176 32.600 -0.689 0.000 1.348 110 M HN 0.361 nan 8.290 nan 0.000 0.407 111 G N -0.149 108.606 108.800 -0.076 0.000 2.446 111 G HA2 -0.247 3.713 3.960 -0.001 0.000 0.217 111 G HA3 -0.247 3.713 3.960 -0.001 0.000 0.217 111 G C 1.400 176.296 174.900 -0.006 0.000 1.168 111 G CA 0.749 45.836 45.100 -0.023 0.000 0.771 111 G HN 0.500 nan 8.290 nan 0.000 0.551 112 Q N -0.226 119.560 119.800 -0.024 0.000 2.050 112 Q HA -0.101 4.238 4.340 -0.001 0.000 0.202 112 Q C 2.549 178.567 176.000 0.029 0.000 0.980 112 Q CA 1.529 57.332 55.803 -0.001 0.000 0.840 112 Q CB -0.165 28.566 28.738 -0.012 0.000 0.898 112 Q HN 0.344 nan 8.270 nan 0.000 0.424 113 K N 1.078 121.506 120.400 0.047 0.000 2.063 113 K HA -0.123 4.197 4.320 -0.001 0.000 0.208 113 K C 1.701 178.388 176.600 0.145 0.000 1.048 113 K CA 1.621 57.982 56.287 0.123 0.000 0.928 113 K CB -0.456 32.193 32.500 0.249 0.000 0.713 113 K HN 0.190 nan 8.250 nan 0.000 0.442 114 A N 0.086 123.017 122.820 0.185 0.000 2.167 114 A HA -0.019 4.300 4.320 -0.001 0.000 0.214 114 A C -0.006 177.615 177.584 0.061 0.000 1.151 114 A CA 0.880 52.997 52.037 0.132 0.000 0.735 114 A CB -0.331 18.770 19.000 0.169 0.000 0.802 114 A HN 0.517 nan 8.150 nan 0.000 0.467 115 Q N -1.658 118.170 119.800 0.047 0.000 2.460 115 Q HA -0.153 4.187 4.340 -0.001 0.000 0.311 115 Q C -1.260 174.744 176.000 0.007 0.000 1.396 115 Q CA 0.671 56.488 55.803 0.023 0.000 0.838 115 Q CB -1.721 27.030 28.738 0.022 0.000 1.140 115 Q HN 0.648 nan 8.270 nan 0.000 0.415 116 L N -0.998 120.220 121.223 -0.008 0.000 2.466 116 L HA 0.571 4.911 4.340 -0.001 0.000 0.258 116 L C -2.450 174.359 176.870 -0.101 0.000 0.973 116 L CA -2.339 52.470 54.840 -0.051 0.000 0.826 116 L CB 2.235 44.266 42.059 -0.046 0.000 1.372 116 L HN -0.150 nan 8.230 nan 0.000 0.409 117 P HA 0.035 nan 4.420 nan 0.000 0.268 117 P C 0.437 177.561 177.300 -0.293 0.000 1.205 117 P CA -0.337 62.628 63.100 -0.224 0.000 0.771 117 P CB 0.736 32.185 31.700 -0.419 0.000 0.858 118 L N 4.741 125.809 121.223 -0.258 0.000 2.081 118 L HA -0.217 4.123 4.340 -0.001 0.000 0.212 118 L C 1.984 178.876 176.870 0.036 0.000 1.080 118 L CA 1.943 56.675 54.840 -0.180 0.000 0.754 118 L CB -1.584 40.232 42.059 -0.405 0.000 0.893 118 L HN 0.465 nan 8.230 nan 0.000 0.433 119 Y N -2.065 118.466 120.300 0.386 0.000 2.403 119 Y HA -0.127 4.423 4.550 -0.001 0.000 0.291 119 Y C 2.127 178.116 175.900 0.148 0.000 1.143 119 Y CA 0.971 59.222 58.100 0.253 0.000 1.257 119 Y CB -1.126 37.454 38.460 0.199 0.000 0.984 119 Y HN 0.245 nan 8.280 nan 0.000 0.550 120 Q N 0.799 120.426 119.800 -0.288 0.000 2.137 120 Q HA 0.028 4.368 4.340 -0.001 0.000 0.198 120 Q C 2.247 178.259 176.000 0.020 0.000 0.960 120 Q CA 1.189 56.927 55.803 -0.107 0.000 0.847 120 Q CB -0.168 28.429 28.738 -0.235 0.000 0.915 120 Q HN 0.623 nan 8.270 nan 0.000 0.448 121 L N -0.014 121.222 121.223 0.021 0.000 2.313 121 L HA -0.021 4.319 4.340 -0.001 0.000 0.214 121 L C 1.707 178.646 176.870 0.114 0.000 1.119 121 L CA 0.414 55.305 54.840 0.085 0.000 0.809 121 L CB -0.053 42.076 42.059 0.117 0.000 0.933 121 L HN 0.097 nan 8.230 nan 0.000 0.449 122 L N -0.896 120.393 121.223 0.110 0.000 2.653 122 L HA 0.284 4.624 4.340 -0.001 0.000 0.231 122 L C 1.278 178.207 176.870 0.098 0.000 1.153 122 L CA 0.527 55.423 54.840 0.094 0.000 0.933 122 L CB 0.117 42.209 42.059 0.055 0.000 1.175 122 L HN 0.376 nan 8.230 nan 0.000 0.473 123 G N -1.415 107.457 108.800 0.121 0.000 2.901 123 G HA2 -0.136 3.824 3.960 -0.001 0.000 0.194 123 G HA3 -0.136 3.824 3.960 -0.001 0.000 0.194 123 G C 0.930 175.936 174.900 0.177 0.000 1.020 123 G CA -0.179 44.995 45.100 0.124 0.000 0.787 123 G HN 0.294 nan 8.290 nan 0.000 0.477 124 G N -0.308 108.630 108.800 0.230 0.000 2.212 124 G HA2 -0.361 3.599 3.960 -0.001 0.000 0.267 124 G HA3 -0.361 3.599 3.960 -0.001 0.000 0.267 124 G C 0.909 175.961 174.900 0.253 0.000 1.002 124 G CA 1.364 46.631 45.100 0.279 0.000 0.729 124 G HN 1.354 nan 8.290 nan 0.000 0.517 125 Y N 0.548 120.901 120.300 0.089 0.000 2.224 125 Y HA 0.234 4.784 4.550 -0.001 0.000 0.289 125 Y C 1.374 177.278 175.900 0.006 0.000 1.146 125 Y CA 1.908 60.033 58.100 0.041 0.000 1.182 125 Y CB 0.369 38.843 38.460 0.024 0.000 0.983 125 Y HN 0.388 nan 8.280 nan 0.000 0.524 126 D N -2.399 118.004 120.400 0.005 0.000 2.643 126 D HA 0.132 4.772 4.640 -0.001 0.000 0.283 126 D C -0.949 175.126 176.300 -0.374 0.000 1.242 126 D CA -0.314 53.585 54.000 -0.169 0.000 0.863 126 D CB 0.647 41.371 40.800 -0.126 0.000 1.382 126 D HN 0.107 nan 8.370 nan 0.000 0.444 127 N N 0.009 118.405 118.700 -0.506 0.000 2.238 127 N HA 0.127 4.867 4.740 -0.001 0.000 0.235 127 N C -0.643 174.541 175.510 -0.542 0.000 1.209 127 N CA -0.226 52.248 53.050 -0.961 0.000 0.879 127 N CB 0.335 38.351 38.487 -0.785 0.000 1.136 127 N HN 0.517 nan 8.380 nan 0.000 0.517 128 Q N -1.863 117.737 119.800 -0.334 0.000 2.575 128 Q HA 0.644 4.984 4.340 -0.001 0.000 0.290 128 Q C -1.942 173.979 176.000 -0.132 0.000 0.963 128 Q CA -1.165 54.514 55.803 -0.207 0.000 0.783 128 Q CB 1.976 30.623 28.738 -0.151 0.000 1.467 128 Q HN -0.088 nan 8.270 nan 0.000 0.402 129 V N 1.192 121.055 119.914 -0.085 0.000 2.971 129 V HA 0.647 4.766 4.120 -0.001 0.000 0.309 129 V C -1.703 174.387 176.094 -0.008 0.000 1.130 129 V CA -0.839 61.439 62.300 -0.038 0.000 0.964 129 V CB 2.146 33.952 31.823 -0.029 0.000 1.029 129 V HN 0.841 nan 8.190 nan 0.000 0.427 130 I N 4.891 125.469 120.570 0.013 0.000 2.321 130 I HA 0.431 4.600 4.170 -0.001 0.000 0.291 130 I C 0.303 176.470 176.117 0.082 0.000 0.998 130 I CA -0.101 61.222 61.300 0.039 0.000 1.227 130 I CB 1.820 39.836 38.000 0.026 0.000 1.368 130 I HN 0.751 nan 8.210 nan 0.000 0.466 131 T N 3.708 118.350 114.554 0.147 0.000 2.952 131 T HA 0.372 4.721 4.350 -0.001 0.000 0.286 131 T C -0.436 174.441 174.700 0.294 0.000 1.024 131 T CA -0.655 61.557 62.100 0.186 0.000 1.029 131 T CB 1.245 70.229 68.868 0.193 0.000 1.094 131 T HN 0.697 nan 8.240 nan 0.000 0.515 132 D N 1.258 121.781 120.400 0.204 0.000 2.539 132 D HA 0.512 5.152 4.640 -0.001 0.000 0.276 132 D C -0.482 175.850 176.300 0.054 0.000 1.206 132 D CA -0.639 53.465 54.000 0.173 0.000 1.081 132 D CB 0.539 41.383 40.800 0.074 0.000 1.142 132 D HN 0.567 nan 8.370 nan 0.000 0.595 133 I N -1.088 119.363 120.570 -0.198 0.000 2.569 133 I HA 0.290 4.459 4.170 -0.001 0.000 0.290 133 I C -1.146 174.857 176.117 -0.189 0.000 1.088 133 I CA -0.477 60.623 61.300 -0.334 0.000 1.047 133 I CB 1.959 39.360 38.000 -0.999 0.000 1.237 133 I HN 0.337 nan 8.210 nan 0.000 0.421 134 T N 7.603 122.088 114.554 -0.115 0.000 2.889 134 T HA 0.468 4.818 4.350 -0.001 0.000 0.291 134 T C -0.211 174.505 174.700 0.027 0.000 0.995 134 T CA -0.294 61.795 62.100 -0.018 0.000 1.092 134 T CB 0.812 69.711 68.868 0.052 0.000 0.954 134 T HN 0.326 nan 8.240 nan 0.000 0.506 135 L N 2.808 124.082 121.223 0.086 0.000 2.287 135 L HA 0.509 4.848 4.340 -0.001 0.000 0.287 135 L C 1.172 178.162 176.870 0.199 0.000 1.022 135 L CA -0.941 53.963 54.840 0.107 0.000 0.814 135 L CB 1.094 43.178 42.059 0.041 0.000 1.217 135 L HN 0.743 nan 8.230 nan 0.000 0.420 136 G N 3.457 112.440 108.800 0.305 0.000 2.594 136 G HA2 0.339 4.298 3.960 -0.001 0.000 0.243 136 G HA3 0.339 4.298 3.960 -0.001 0.000 0.243 136 G C 0.086 174.984 174.900 -0.004 0.000 1.229 136 G CA -0.650 44.546 45.100 0.159 0.000 0.843 136 G HN 0.523 nan 8.290 nan 0.000 0.578 137 I N 1.513 122.011 120.570 -0.120 0.000 2.741 137 I HA 0.058 4.228 4.170 -0.001 0.000 0.288 137 I C 0.321 176.412 176.117 -0.044 0.000 1.192 137 I CA 0.850 62.100 61.300 -0.083 0.000 1.426 137 I CB 0.262 38.188 38.000 -0.124 0.000 1.367 137 I HN 0.420 nan 8.210 nan 0.000 0.563 138 D N 4.848 125.236 120.400 -0.019 0.000 2.779 138 D HA 0.146 4.786 4.640 -0.001 0.000 0.331 138 D C -0.954 175.344 176.300 -0.004 0.000 1.331 138 D CA -0.530 53.465 54.000 -0.008 0.000 0.866 138 D CB 1.497 42.301 40.800 0.005 0.000 1.409 138 D HN 0.234 nan 8.370 nan 0.000 0.486 139 E N 1.054 121.253 120.200 -0.002 0.000 2.414 139 E HA 0.134 4.483 4.350 -0.001 0.000 0.263 139 E C -1.633 174.967 176.600 -0.001 0.000 1.000 139 E CA -1.106 55.293 56.400 -0.002 0.000 0.914 139 E CB 0.789 30.489 29.700 -0.000 0.000 0.948 139 E HN 0.167 nan 8.360 nan 0.000 0.444 140 P HA -0.276 nan 4.420 nan 0.000 0.214 140 P C 0.906 178.205 177.300 -0.002 0.000 1.164 140 P CA 2.181 65.278 63.100 -0.005 0.000 0.942 140 P CB 0.025 31.720 31.700 -0.010 0.000 0.791 141 N N -0.983 117.717 118.700 -0.000 0.000 2.192 141 N HA -0.151 4.588 4.740 -0.001 0.000 0.188 141 N C 1.267 176.779 175.510 0.004 0.000 1.013 141 N CA 1.673 54.724 53.050 0.002 0.000 0.863 141 N CB -1.588 36.901 38.487 0.003 0.000 0.990 141 N HN 0.060 nan 8.380 nan 0.000 0.430 142 V N 0.607 120.524 119.914 0.004 0.000 2.283 142 V HA -0.108 4.012 4.120 -0.001 0.000 0.243 142 V C 2.440 178.539 176.094 0.008 0.000 1.039 142 V CA 1.688 63.992 62.300 0.007 0.000 1.016 142 V CB -0.584 31.244 31.823 0.008 0.000 0.650 142 V HN 0.313 nan 8.190 nan 0.000 0.449 143 M N 0.081 119.686 119.600 0.007 0.000 2.149 143 M HA -0.177 4.302 4.480 -0.001 0.000 0.261 143 M C 2.356 178.659 176.300 0.004 0.000 1.064 143 M CA 2.087 57.392 55.300 0.008 0.000 1.102 143 M CB -0.604 32.001 32.600 0.007 0.000 1.369 143 M HN 0.427 nan 8.290 nan 0.000 0.408 144 A N -0.241 122.580 122.820 0.002 0.000 1.933 144 A HA -0.240 4.080 4.320 -0.001 0.000 0.218 144 A C 2.004 179.589 177.584 0.002 0.000 1.175 144 A CA 1.848 53.884 52.037 -0.000 0.000 0.628 144 A CB -0.763 18.237 19.000 -0.001 0.000 0.814 144 A HN 0.586 nan 8.150 nan 0.000 0.444 145 Q N -0.559 119.244 119.800 0.005 0.000 2.046 145 Q HA -0.179 4.161 4.340 -0.001 0.000 0.200 145 Q C 1.815 177.819 176.000 0.007 0.000 0.975 145 Q CA 1.473 57.280 55.803 0.006 0.000 0.836 145 Q CB -0.065 28.678 28.738 0.007 0.000 0.896 145 Q HN 0.406 nan 8.270 nan 0.000 0.428 146 K N 0.198 120.603 120.400 0.007 0.000 2.147 146 K HA -0.107 4.212 4.320 -0.001 0.000 0.205 146 K C 1.938 178.538 176.600 0.001 0.000 1.049 146 K CA 1.062 57.352 56.287 0.006 0.000 0.936 146 K CB -0.396 32.110 32.500 0.009 0.000 0.722 146 K HN 0.311 nan 8.250 nan 0.000 0.446 147 A N 1.161 123.982 122.820 0.001 0.000 1.858 147 A HA -0.135 4.184 4.320 -0.001 0.000 0.216 147 A C 2.489 180.080 177.584 0.012 0.000 1.190 147 A CA 1.796 53.833 52.037 0.000 0.000 0.617 147 A CB -0.790 18.209 19.000 -0.002 0.000 0.827 147 A HN 0.054 nan 8.150 nan 0.000 0.443 148 V N 0.602 120.523 119.914 0.011 0.000 2.380 148 V HA -0.326 3.793 4.120 -0.001 0.000 0.251 148 V C 2.389 178.498 176.094 0.024 0.000 1.063 148 V CA 2.395 64.705 62.300 0.016 0.000 1.055 148 V CB -1.116 30.714 31.823 0.011 0.000 0.657 148 V HN 0.662 nan 8.190 nan 0.000 0.455 149 E N 0.072 120.284 120.200 0.020 0.000 2.051 149 E HA -0.215 4.134 4.350 -0.001 0.000 0.192 149 E C 2.281 178.909 176.600 0.047 0.000 0.991 149 E CA 1.115 57.529 56.400 0.024 0.000 0.799 149 E CB -0.241 29.467 29.700 0.015 0.000 0.748 149 E HN 0.463 nan 8.360 nan 0.000 0.449 150 K N 0.761 121.189 120.400 0.047 0.000 2.097 150 K HA -0.078 4.242 4.320 -0.001 0.000 0.206 150 K C 2.219 178.955 176.600 0.227 0.000 1.049 150 K CA 0.667 57.019 56.287 0.108 0.000 0.933 150 K CB -0.613 31.862 32.500 -0.042 0.000 0.717 150 K HN 0.073 nan 8.250 nan 0.000 0.442 151 V N 1.623 121.616 119.914 0.130 0.000 2.626 151 V HA -0.157 3.963 4.120 -0.001 0.000 0.252 151 V C 2.421 178.560 176.094 0.075 0.000 1.067 151 V CA 1.402 63.773 62.300 0.119 0.000 1.081 151 V CB -0.407 31.456 31.823 0.067 0.000 0.686 151 V HN 0.337 nan 8.190 nan 0.000 0.468 152 K N -0.018 120.417 120.400 0.057 0.000 2.288 152 K HA -0.011 4.309 4.320 -0.001 0.000 0.201 152 K C 1.783 178.389 176.600 0.011 0.000 1.048 152 K CA 0.840 57.141 56.287 0.025 0.000 0.956 152 K CB -0.036 32.476 32.500 0.019 0.000 0.746 152 K HN 0.426 nan 8.250 nan 0.000 0.461 153 L N -0.510 120.741 121.223 0.046 0.000 2.599 153 L HA 0.088 4.428 4.340 -0.001 0.000 0.230 153 L C 1.138 177.913 176.870 -0.157 0.000 1.141 153 L CA 0.645 55.480 54.840 -0.009 0.000 0.877 153 L CB 0.148 42.279 42.059 0.121 0.000 1.009 153 L HN 0.518 nan 8.230 nan 0.000 0.447 154 G N -0.791 107.946 108.800 -0.106 0.000 2.179 154 G HA2 -0.261 3.699 3.960 -0.001 0.000 0.220 154 G HA3 -0.261 3.699 3.960 -0.001 0.000 0.220 154 G C 0.071 174.837 174.900 -0.222 0.000 0.990 154 G CA -0.668 44.322 45.100 -0.183 0.000 0.646 154 G HN 0.121 nan 8.290 nan 0.000 0.517 155 F N 1.781 121.713 119.950 -0.030 0.000 2.495 155 F HA 0.396 4.923 4.527 -0.001 0.000 0.365 155 F C 1.161 176.960 175.800 -0.001 0.000 1.090 155 F CA 0.036 58.028 58.000 -0.012 0.000 1.235 155 F CB 0.910 39.905 39.000 -0.009 0.000 1.119 155 F HN -0.035 nan 8.300 nan 0.000 0.562 156 D N 1.350 121.853 120.400 0.172 0.000 2.398 156 D HA 0.071 4.711 4.640 -0.001 0.000 0.210 156 D C -0.077 176.294 176.300 0.117 0.000 1.094 156 D CA 0.555 54.621 54.000 0.110 0.000 0.839 156 D CB 0.593 41.430 40.800 0.061 0.000 0.963 156 D HN 0.391 nan 8.370 nan 0.000 0.506 157 T N 1.064 115.714 114.554 0.160 0.000 2.991 157 T HA 0.468 4.818 4.350 -0.001 0.000 0.303 157 T C -0.273 174.481 174.700 0.090 0.000 1.015 157 T CA -0.511 61.657 62.100 0.113 0.000 1.007 157 T CB 1.935 70.867 68.868 0.106 0.000 1.034 157 T HN -0.128 nan 8.240 nan 0.000 0.446 158 L N 2.687 123.938 121.223 0.047 0.000 2.341 158 L HA 0.605 4.945 4.340 -0.001 0.000 0.278 158 L C 0.047 176.922 176.870 0.009 0.000 1.005 158 L CA -1.019 53.823 54.840 0.003 0.000 0.818 158 L CB 2.055 44.113 42.059 -0.002 0.000 1.259 158 L HN 0.418 nan 8.230 nan 0.000 0.418 159 K N 4.133 124.532 120.400 -0.002 0.000 2.264 159 K HA 0.531 4.851 4.320 -0.001 0.000 0.277 159 K C -0.925 175.690 176.600 0.024 0.000 1.067 159 K CA -0.373 55.923 56.287 0.015 0.000 0.900 159 K CB 0.692 33.203 32.500 0.017 0.000 1.124 159 K HN 0.516 nan 8.250 nan 0.000 0.469 160 I N 5.127 125.710 120.570 0.023 0.000 2.304 160 I HA 0.198 4.368 4.170 -0.001 0.000 0.291 160 I C 0.163 176.285 176.117 0.010 0.000 1.018 160 I CA -0.858 60.456 61.300 0.022 0.000 1.260 160 I CB 1.160 39.172 38.000 0.022 0.000 1.390 160 I HN 0.332 nan 8.210 nan 0.000 0.475 161 K N 6.477 126.881 120.400 0.006 0.000 2.276 161 K HA 0.521 4.841 4.320 -0.001 0.000 0.283 161 K C -0.344 176.225 176.600 -0.052 0.000 1.044 161 K CA -0.227 56.032 56.287 -0.046 0.000 0.944 161 K CB 1.879 34.328 32.500 -0.085 0.000 1.012 161 K HN 0.550 nan 8.250 nan 0.000 0.472 162 V N -2.045 117.821 119.914 -0.081 0.000 3.160 162 V HA 0.927 5.047 4.120 -0.001 0.000 0.310 162 V C 0.455 176.490 176.094 -0.098 0.000 1.181 162 V CA -0.277 62.010 62.300 -0.022 0.000 1.047 162 V CB 1.883 33.776 31.823 0.118 0.000 1.068 162 V HN 0.803 nan 8.190 nan 0.000 0.441 163 G N 0.104 108.915 108.800 0.020 0.000 3.290 163 G HA2 -0.050 3.910 3.960 -0.001 0.000 0.220 163 G HA3 -0.050 3.910 3.960 -0.001 0.000 0.220 163 G C 0.513 175.440 174.900 0.045 0.000 0.940 163 G CA 0.816 45.897 45.100 -0.032 0.000 0.884 163 G HN 1.716 nan 8.290 nan 0.000 0.649 164 T N -1.565 113.033 114.554 0.072 0.000 3.065 164 T HA 0.538 4.888 4.350 -0.001 0.000 0.252 164 T C 1.105 175.851 174.700 0.076 0.000 1.099 164 T CA 0.858 62.985 62.100 0.044 0.000 1.063 164 T CB 1.128 70.004 68.868 0.013 0.000 0.948 164 T HN 1.869 nan 8.240 nan 0.000 0.506 165 G N 1.327 110.212 108.800 0.142 0.000 2.226 165 G HA2 0.265 4.225 3.960 -0.001 0.000 0.257 165 G HA3 0.265 4.225 3.960 -0.001 0.000 0.257 165 G C 0.302 175.231 174.900 0.047 0.000 1.732 165 G CA -0.422 44.734 45.100 0.093 0.000 0.914 165 G HN 0.480 nan 8.290 nan 0.000 0.742 166 I N -0.847 119.668 120.570 -0.092 0.000 2.381 166 I HA -0.145 4.024 4.170 -0.001 0.000 0.255 166 I C 1.860 177.882 176.117 -0.157 0.000 1.140 166 I CA 1.665 62.800 61.300 -0.275 0.000 1.404 166 I CB -0.052 37.680 38.000 -0.447 0.000 1.075 166 I HN 0.494 nan 8.210 nan 0.000 0.433 167 E N 1.801 121.946 120.200 -0.092 0.000 2.017 167 E HA -0.189 4.160 4.350 -0.001 0.000 0.193 167 E C 2.402 178.972 176.600 -0.051 0.000 0.997 167 E CA 1.881 58.239 56.400 -0.069 0.000 0.804 167 E CB -0.219 29.454 29.700 -0.046 0.000 0.757 167 E HN 0.639 nan 8.360 nan 0.000 0.448 168 A N 1.589 124.396 122.820 -0.023 0.000 1.872 168 A HA -0.164 4.156 4.320 -0.001 0.000 0.214 168 A C 1.806 179.389 177.584 -0.000 0.000 1.187 168 A CA 1.693 53.724 52.037 -0.010 0.000 0.614 168 A CB -0.497 18.505 19.000 0.003 0.000 0.826 168 A HN 0.150 nan 8.150 nan 0.000 0.442 169 D N 0.174 120.597 120.400 0.039 0.000 2.228 169 D HA -0.160 4.480 4.640 -0.001 0.000 0.203 169 D C 1.732 178.046 176.300 0.023 0.000 0.988 169 D CA 1.201 55.257 54.000 0.094 0.000 0.864 169 D CB -0.307 40.664 40.800 0.285 0.000 0.928 169 D HN 0.567 nan 8.370 nan 0.000 0.469 170 I N 0.717 121.253 120.570 -0.056 0.000 2.333 170 I HA -0.136 4.033 4.170 -0.001 0.000 0.246 170 I C 2.484 178.521 176.117 -0.132 0.000 1.106 170 I CA 0.600 61.825 61.300 -0.124 0.000 1.411 170 I CB -0.111 37.794 38.000 -0.158 0.000 1.082 170 I HN -0.089 nan 8.210 nan 0.000 0.420 171 A N 1.133 123.901 122.820 -0.086 0.000 1.902 171 A HA -0.194 4.125 4.320 -0.001 0.000 0.217 171 A C 2.384 179.933 177.584 -0.058 0.000 1.181 171 A CA 1.376 53.371 52.037 -0.070 0.000 0.623 171 A CB -0.542 18.434 19.000 -0.041 0.000 0.818 171 A HN 0.279 nan 8.150 nan 0.000 0.443 172 R N -0.618 119.859 120.500 -0.038 0.000 2.097 172 R HA -0.137 4.203 4.340 -0.001 0.000 0.236 172 R C 2.082 178.361 176.300 -0.036 0.000 1.135 172 R CA 1.743 57.830 56.100 -0.022 0.000 0.934 172 R CB -0.871 29.428 30.300 -0.001 0.000 0.846 172 R HN 0.391 nan 8.270 nan 0.000 0.431 173 V N 1.625 121.507 119.914 -0.052 0.000 2.287 173 V HA -0.284 3.836 4.120 -0.001 0.000 0.248 173 V C 2.217 178.243 176.094 -0.112 0.000 1.053 173 V CA 1.864 64.122 62.300 -0.070 0.000 1.027 173 V CB -0.474 31.300 31.823 -0.083 0.000 0.646 173 V HN 0.338 nan 8.190 nan 0.000 0.447 174 K N 0.285 120.559 120.400 -0.210 0.000 2.032 174 K HA -0.167 4.153 4.320 -0.001 0.000 0.209 174 K C 2.350 178.946 176.600 -0.006 0.000 1.048 174 K CA 1.605 57.777 56.287 -0.191 0.000 0.927 174 K CB -0.527 31.834 32.500 -0.233 0.000 0.712 174 K HN 0.472 nan 8.250 nan 0.000 0.441 175 A N 1.476 124.282 122.820 -0.024 0.000 1.883 175 A HA -0.185 4.134 4.320 -0.001 0.000 0.217 175 A C 2.168 179.749 177.584 -0.004 0.000 1.186 175 A CA 1.489 53.524 52.037 -0.002 0.000 0.624 175 A CB -0.693 18.302 19.000 -0.009 0.000 0.822 175 A HN 0.199 nan 8.150 nan 0.000 0.444 176 I N -1.054 119.507 120.570 -0.015 0.000 2.142 176 I HA -0.275 3.895 4.170 -0.001 0.000 0.240 176 I C 2.698 178.793 176.117 -0.037 0.000 1.078 176 I CA 1.843 63.132 61.300 -0.018 0.000 1.343 176 I CB -0.298 37.693 38.000 -0.015 0.000 1.046 176 I HN 0.330 nan 8.210 nan 0.000 0.405 177 R N 1.497 121.972 120.500 -0.041 0.000 2.083 177 R HA -0.245 4.095 4.340 -0.001 0.000 0.237 177 R C 2.077 178.286 176.300 -0.153 0.000 1.137 177 R CA 2.002 58.025 56.100 -0.129 0.000 0.951 177 R CB -0.659 29.596 30.300 -0.076 0.000 0.851 177 R HN 0.410 nan 8.270 nan 0.000 0.434 178 E N -0.896 119.277 120.200 -0.045 0.000 2.160 178 E HA -0.180 4.170 4.350 -0.001 0.000 0.195 178 E C 1.547 178.133 176.600 -0.023 0.000 0.991 178 E CA 1.270 57.660 56.400 -0.017 0.000 0.810 178 E CB -0.150 29.573 29.700 0.038 0.000 0.742 178 E HN 0.506 nan 8.360 nan 0.000 0.466 179 A N 0.214 123.019 122.820 -0.025 0.000 1.975 179 A HA -0.046 4.273 4.320 -0.001 0.000 0.215 179 A C 2.109 179.681 177.584 -0.020 0.000 1.170 179 A CA 1.196 53.224 52.037 -0.014 0.000 0.656 179 A CB 0.015 19.010 19.000 -0.008 0.000 0.821 179 A HN 0.290 nan 8.150 nan 0.000 0.449 180 V N -4.262 115.628 119.914 -0.040 0.000 3.578 180 V HA 0.570 4.689 4.120 -0.001 0.000 0.290 180 V C 0.997 177.064 176.094 -0.045 0.000 1.376 180 V CA 0.259 62.540 62.300 -0.031 0.000 1.083 180 V CB -1.054 30.756 31.823 -0.022 0.000 0.911 180 V HN 1.603 nan 8.190 nan 0.000 0.433 181 G N 0.599 109.342 108.800 -0.096 0.000 2.796 181 G HA2 -0.227 3.732 3.960 -0.001 0.000 0.571 181 G HA3 -0.227 3.732 3.960 -0.001 0.000 0.571 181 G C -0.417 174.370 174.900 -0.188 0.000 1.370 181 G CA 0.059 45.107 45.100 -0.088 0.000 0.856 181 G HN 0.299 nan 8.290 nan 0.000 0.538 182 F N 0.445 120.406 119.950 0.018 0.000 2.773 182 F HA 0.244 4.771 4.527 -0.000 0.000 0.304 182 F C 1.998 177.811 175.800 0.021 0.000 1.129 182 F CA 0.807 58.818 58.000 0.018 0.000 1.378 182 F CB 0.416 39.416 39.000 0.001 0.000 1.095 182 F HN 0.408 nan 8.300 nan 0.000 0.565 183 D N -0.056 120.425 120.400 0.135 0.000 2.213 183 D HA -0.019 4.620 4.640 -0.001 0.000 0.205 183 D C 0.756 177.100 176.300 0.073 0.000 0.961 183 D CA 0.849 54.907 54.000 0.096 0.000 0.853 183 D CB 0.278 41.118 40.800 0.067 0.000 0.967 183 D HN -0.059 nan 8.370 nan 0.000 0.496 184 I N 1.563 122.163 120.570 0.050 0.000 2.474 184 I HA 0.113 4.283 4.170 -0.001 0.000 0.287 184 I C 0.575 176.723 176.117 0.051 0.000 1.048 184 I CA -0.458 60.869 61.300 0.045 0.000 1.383 184 I CB 0.693 38.709 38.000 0.027 0.000 1.412 184 I HN -0.171 nan 8.210 nan 0.000 0.531 185 K N 6.690 127.127 120.400 0.062 0.000 2.258 185 K HA 0.528 4.848 4.320 -0.001 0.000 0.284 185 K C -0.821 175.812 176.600 0.055 0.000 1.051 185 K CA -0.497 55.829 56.287 0.065 0.000 0.923 185 K CB 1.206 33.746 32.500 0.067 0.000 1.046 185 K HN 0.426 nan 8.250 nan 0.000 0.474 186 L N 4.760 126.015 121.223 0.054 0.000 2.313 186 L HA 0.471 4.811 4.340 -0.001 0.000 0.283 186 L C 0.025 176.927 176.870 0.053 0.000 1.013 186 L CA -0.877 53.990 54.840 0.045 0.000 0.816 186 L CB 1.260 43.340 42.059 0.036 0.000 1.236 186 L HN 0.560 nan 8.230 nan 0.000 0.419 187 R N 3.924 124.450 120.500 0.044 0.000 2.494 187 R HA 0.778 5.118 4.340 -0.001 0.000 0.305 187 R C -1.394 174.928 176.300 0.036 0.000 0.959 187 R CA -0.849 55.277 56.100 0.043 0.000 0.864 187 R CB 1.530 31.852 30.300 0.037 0.000 1.159 187 R HN 0.470 nan 8.270 nan 0.000 0.446 188 L N 1.700 122.947 121.223 0.040 0.000 2.343 188 L HA 0.464 4.803 4.340 -0.001 0.000 0.275 188 L C -0.423 176.434 176.870 -0.022 0.000 1.056 188 L CA -0.893 53.963 54.840 0.027 0.000 0.804 188 L CB 1.424 43.529 42.059 0.077 0.000 1.203 188 L HN 0.673 nan 8.230 nan 0.000 0.440 189 D N 0.867 121.227 120.400 -0.065 0.000 2.542 189 D HA 0.423 5.062 4.640 -0.001 0.000 0.252 189 D C 0.074 176.233 176.300 -0.234 0.000 1.222 189 D CA -0.388 53.540 54.000 -0.120 0.000 0.895 189 D CB 2.226 42.987 40.800 -0.065 0.000 1.207 189 D HN 0.573 nan 8.370 nan 0.000 0.558 190 A N 3.503 126.084 122.820 -0.398 0.000 2.238 190 A HA 0.120 4.440 4.320 -0.001 0.000 0.210 190 A C 0.847 178.163 177.584 -0.447 0.000 1.179 190 A CA -0.030 51.619 52.037 -0.646 0.000 0.827 190 A CB -0.662 17.548 19.000 -1.317 0.000 0.856 190 A HN 0.798 nan 8.150 nan 0.000 0.488 191 N N 0.178 118.708 118.700 -0.283 0.000 2.699 191 N HA -0.281 4.459 4.740 -0.001 0.000 0.256 191 N C -0.045 175.342 175.510 -0.205 0.000 0.993 191 N CA 0.734 53.663 53.050 -0.201 0.000 0.759 191 N CB -1.083 37.286 38.487 -0.196 0.000 0.906 191 N HN 0.684 nan 8.380 nan 0.000 0.541 192 Q N -4.392 115.282 119.800 -0.211 0.000 2.362 192 Q HA -0.348 3.992 4.340 -0.001 0.000 0.220 192 Q C 1.326 177.225 176.000 -0.167 0.000 0.713 192 Q CA 0.976 56.686 55.803 -0.154 0.000 1.345 192 Q CB -1.602 27.088 28.738 -0.079 0.000 1.570 192 Q HN 0.705 nan 8.270 nan 0.000 0.701 193 A N -0.264 122.379 122.820 -0.294 0.000 2.019 193 A HA -0.099 4.221 4.320 -0.001 0.000 0.219 193 A C 0.469 178.063 177.584 0.017 0.000 1.164 193 A CA 1.017 52.929 52.037 -0.209 0.000 0.644 193 A CB -0.099 18.723 19.000 -0.298 0.000 0.805 193 A HN 0.429 nan 8.150 nan 0.000 0.449 194 W N -0.053 121.242 121.300 -0.009 0.000 2.578 194 W HA 0.507 5.167 4.660 -0.001 0.000 0.353 194 W C 0.484 177.009 176.519 0.009 0.000 1.088 194 W CA -0.627 56.718 57.345 -0.001 0.000 1.235 194 W CB -0.223 29.240 29.460 0.005 0.000 1.362 194 W HN 0.152 nan 8.180 nan 0.000 0.592 195 T N -1.582 113.124 114.554 0.253 0.000 2.828 195 T HA 0.204 4.553 4.350 -0.001 0.000 0.290 195 T C -1.779 173.028 174.700 0.178 0.000 1.019 195 T CA -1.239 60.949 62.100 0.146 0.000 1.031 195 T CB 1.538 70.456 68.868 0.083 0.000 1.001 195 T HN 0.005 nan 8.240 nan 0.000 0.531 196 P HA -0.061 nan 4.420 nan 0.000 0.215 196 P C 1.496 178.963 177.300 0.278 0.000 1.157 196 P CA 1.277 64.516 63.100 0.231 0.000 0.868 196 P CB 0.087 31.883 31.700 0.160 0.000 0.788 197 K N -0.809 119.701 120.400 0.182 0.000 2.057 197 K HA -0.133 4.186 4.320 -0.001 0.000 0.206 197 K C 1.712 178.358 176.600 0.077 0.000 1.050 197 K CA 1.442 57.830 56.287 0.169 0.000 0.935 197 K CB -0.570 31.980 32.500 0.085 0.000 0.715 197 K HN 0.083 nan 8.250 nan 0.000 0.439 198 D N 0.640 121.062 120.400 0.036 0.000 2.144 198 D HA -0.110 4.529 4.640 -0.001 0.000 0.199 198 D C 1.744 177.945 176.300 -0.165 0.000 0.984 198 D CA 1.113 55.064 54.000 -0.082 0.000 0.834 198 D CB -0.102 40.645 40.800 -0.088 0.000 0.955 198 D HN 0.192 nan 8.370 nan 0.000 0.465 199 A N 0.321 123.167 122.820 0.043 0.000 1.858 199 A HA -0.152 4.167 4.320 -0.001 0.000 0.216 199 A C 2.502 180.103 177.584 0.028 0.000 1.190 199 A CA 1.403 53.532 52.037 0.154 0.000 0.617 199 A CB -0.893 18.348 19.000 0.402 0.000 0.827 199 A HN 0.140 nan 8.150 nan 0.000 0.443 200 V N 0.501 120.447 119.914 0.054 0.000 2.392 200 V HA -0.294 3.825 4.120 -0.001 0.000 0.249 200 V C 2.567 178.636 176.094 -0.041 0.000 1.059 200 V CA 2.462 64.762 62.300 0.001 0.000 1.051 200 V CB -0.680 31.136 31.823 -0.011 0.000 0.658 200 V HN 0.685 nan 8.190 nan 0.000 0.455 201 K N 0.130 120.490 120.400 -0.068 0.000 2.025 201 K HA -0.149 4.170 4.320 -0.001 0.000 0.207 201 K C 2.216 178.718 176.600 -0.162 0.000 1.049 201 K CA 1.538 57.765 56.287 -0.101 0.000 0.933 201 K CB -0.287 32.148 32.500 -0.109 0.000 0.714 201 K HN 0.420 nan 8.250 nan 0.000 0.438 202 A N 1.387 124.030 122.820 -0.295 0.000 1.898 202 A HA -0.096 4.224 4.320 -0.001 0.000 0.216 202 A C 2.089 179.551 177.584 -0.204 0.000 1.181 202 A CA 1.274 53.083 52.037 -0.380 0.000 0.620 202 A CB -0.534 17.949 19.000 -0.861 0.000 0.819 202 A HN 0.340 nan 8.150 nan 0.000 0.442 203 I N -0.385 120.113 120.570 -0.120 0.000 2.208 203 I HA -0.331 3.839 4.170 -0.001 0.000 0.245 203 I C 2.753 178.871 176.117 0.002 0.000 1.097 203 I CA 1.565 62.864 61.300 -0.002 0.000 1.363 203 I CB -0.415 37.616 38.000 0.052 0.000 1.051 203 I HN 0.459 nan 8.210 nan 0.000 0.413 204 Q N 0.444 120.233 119.800 -0.020 0.000 2.167 204 Q HA -0.112 4.228 4.340 -0.001 0.000 0.202 204 Q C 2.343 178.351 176.000 0.013 0.000 0.970 204 Q CA 1.432 57.235 55.803 -0.000 0.000 0.855 204 Q CB -0.215 28.515 28.738 -0.013 0.000 0.911 204 Q HN 0.560 nan 8.270 nan 0.000 0.438 205 A N 0.049 122.856 122.820 -0.022 0.000 2.172 205 A HA -0.063 4.257 4.320 -0.001 0.000 0.216 205 A C 1.405 179.001 177.584 0.020 0.000 1.154 205 A CA 0.890 52.918 52.037 -0.014 0.000 0.701 205 A CB 0.116 19.070 19.000 -0.077 0.000 0.789 205 A HN 0.199 nan 8.150 nan 0.000 0.465 206 L N -1.843 119.402 121.223 0.038 0.000 2.766 206 L HA 0.347 4.687 4.340 -0.001 0.000 0.242 206 L C 2.308 179.354 176.870 0.292 0.000 1.136 206 L CA 0.700 55.605 54.840 0.108 0.000 0.933 206 L CB -0.396 41.658 42.059 -0.008 0.000 1.241 206 L HN 0.266 nan 8.230 nan 0.000 0.522 207 A N -0.325 122.609 122.820 0.190 0.000 1.958 207 A HA -0.227 4.093 4.320 -0.001 0.000 0.221 207 A C 1.635 179.317 177.584 0.164 0.000 1.178 207 A CA 2.103 54.229 52.037 0.148 0.000 0.642 207 A CB -0.370 18.681 19.000 0.085 0.000 0.816 207 A HN 0.388 nan 8.150 nan 0.000 0.453 208 D N -2.124 118.390 120.400 0.191 0.000 2.319 208 D HA 0.091 4.731 4.640 -0.001 0.000 0.230 208 D C 0.039 176.295 176.300 -0.073 0.000 1.094 208 D CA 0.396 54.406 54.000 0.017 0.000 0.856 208 D CB -0.107 40.639 40.800 -0.090 0.000 0.915 208 D HN 0.695 nan 8.370 nan 0.000 0.517 209 Y N 0.345 120.759 120.300 0.190 0.000 2.507 209 Y HA 0.098 4.648 4.550 -0.000 0.000 0.254 209 Y C 0.635 176.701 175.900 0.276 0.000 1.171 209 Y CA -0.365 57.881 58.100 0.245 0.000 1.238 209 Y CB 0.335 38.851 38.460 0.093 0.000 1.148 209 Y HN -0.117 nan 8.280 nan 0.000 0.525 210 Q N 1.656 121.663 119.800 0.344 0.000 2.455 210 Q HA -0.182 4.158 4.340 -0.001 0.000 0.343 210 Q C -1.306 174.812 176.000 0.196 0.000 1.458 210 Q CA -0.193 55.770 55.803 0.266 0.000 0.923 210 Q CB -0.922 28.052 28.738 0.395 0.000 1.149 210 Q HN 0.267 nan 8.270 nan 0.000 0.357 211 I N 2.489 123.157 120.570 0.163 0.000 2.352 211 I HA 0.016 4.186 4.170 -0.001 0.000 0.290 211 I C 1.609 177.785 176.117 0.098 0.000 1.036 211 I CA 0.478 61.852 61.300 0.125 0.000 1.336 211 I CB 1.060 39.132 38.000 0.121 0.000 1.407 211 I HN 0.603 nan 8.210 nan 0.000 0.497 212 E N 6.503 126.753 120.200 0.085 0.000 2.031 212 E HA -0.133 4.217 4.350 -0.001 0.000 0.193 212 E C -0.289 176.347 176.600 0.060 0.000 0.994 212 E CA 1.277 57.719 56.400 0.069 0.000 0.800 212 E CB 0.406 30.143 29.700 0.062 0.000 0.752 212 E HN 0.588 nan 8.360 nan 0.000 0.447 213 L N -3.657 117.602 121.223 0.060 0.000 2.775 213 L HA 0.499 4.839 4.340 -0.001 0.000 0.263 213 L C -1.402 175.502 176.870 0.056 0.000 1.017 213 L CA -1.109 53.763 54.840 0.053 0.000 0.891 213 L CB 1.817 43.901 42.059 0.041 0.000 1.482 213 L HN -0.303 nan 8.230 nan 0.000 0.410 214 V N 0.581 120.528 119.914 0.055 0.000 2.444 214 V HA 0.529 4.649 4.120 -0.001 0.000 0.294 214 V C -0.402 175.702 176.094 0.015 0.000 1.022 214 V CA -0.316 62.015 62.300 0.052 0.000 0.850 214 V CB 1.398 33.286 31.823 0.108 0.000 0.992 214 V HN 0.875 nan 8.190 nan 0.000 0.426 215 E N 3.238 123.426 120.200 -0.021 0.000 2.200 215 E HA 0.339 4.689 4.350 -0.001 0.000 0.283 215 E C -0.144 176.410 176.600 -0.077 0.000 1.015 215 E CA -0.636 55.743 56.400 -0.035 0.000 0.819 215 E CB 0.743 30.424 29.700 -0.032 0.000 1.081 215 E HN 0.640 nan 8.360 nan 0.000 0.397 216 Q N 3.920 123.693 119.800 -0.045 0.000 2.423 216 Q HA -0.167 4.173 4.340 -0.001 0.000 0.368 216 Q C -2.022 173.903 176.000 -0.125 0.000 1.371 216 Q CA 0.596 56.366 55.803 -0.055 0.000 1.106 216 Q CB -0.173 28.539 28.738 -0.044 0.000 1.263 216 Q HN 0.481 nan 8.270 nan 0.000 0.325 217 P HA -0.067 nan 4.420 nan 0.000 0.222 217 P C 0.433 177.701 177.300 -0.053 0.000 1.153 217 P CA 1.395 64.421 63.100 -0.122 0.000 0.798 217 P CB 0.149 31.917 31.700 0.113 0.000 0.796 218 V N -4.272 115.645 119.914 0.006 0.000 3.166 218 V HA 0.541 4.660 4.120 -0.001 0.000 0.317 218 V C 0.128 176.222 176.094 0.001 0.000 1.136 218 V CA -1.635 60.684 62.300 0.032 0.000 1.035 218 V CB 1.217 33.084 31.823 0.074 0.000 1.110 218 V HN -0.318 nan 8.190 nan 0.000 0.450 219 K N 1.182 121.586 120.400 0.008 0.000 2.518 219 K HA 0.054 4.373 4.320 -0.001 0.000 0.276 219 K C 1.299 177.903 176.600 0.007 0.000 0.974 219 K CA 0.525 56.812 56.287 -0.000 0.000 0.986 219 K CB 0.291 32.791 32.500 0.001 0.000 0.901 219 K HN 0.859 nan 8.250 nan 0.000 0.497 220 R N 2.576 123.083 120.500 0.011 0.000 2.113 220 R HA -0.202 4.137 4.340 -0.001 0.000 0.244 220 R C 1.289 177.587 176.300 -0.003 0.000 1.142 220 R CA 1.674 57.787 56.100 0.021 0.000 0.953 220 R CB 0.131 30.451 30.300 0.032 0.000 0.860 220 R HN 0.406 nan 8.270 nan 0.000 0.438 221 R N 0.292 120.780 120.500 -0.021 0.000 2.275 221 R HA -0.015 4.324 4.340 -0.001 0.000 0.199 221 R C 0.341 176.633 176.300 -0.014 0.000 0.989 221 R CA 0.350 56.431 56.100 -0.032 0.000 1.016 221 R CB -0.443 29.830 30.300 -0.045 0.000 0.918 221 R HN 0.215 nan 8.270 nan 0.000 0.473 222 D N 1.774 122.173 120.400 -0.001 0.000 2.688 222 D HA 0.051 4.690 4.640 -0.001 0.000 0.228 222 D C 1.267 177.580 176.300 0.021 0.000 1.116 222 D CA -0.034 53.971 54.000 0.008 0.000 1.023 222 D CB -0.137 40.671 40.800 0.014 0.000 1.100 222 D HN 0.076 nan 8.370 nan 0.000 0.487 223 L N 0.575 121.807 121.223 0.016 0.000 2.083 223 L HA -0.148 4.191 4.340 -0.001 0.000 0.209 223 L C 2.106 179.000 176.870 0.040 0.000 1.083 223 L CA 1.018 55.874 54.840 0.026 0.000 0.752 223 L CB -0.213 41.856 42.059 0.017 0.000 0.899 223 L HN 0.289 nan 8.230 nan 0.000 0.433 224 E N 0.161 120.380 120.200 0.032 0.000 2.072 224 E HA -0.150 4.200 4.350 -0.001 0.000 0.191 224 E C 2.245 178.890 176.600 0.074 0.000 0.985 224 E CA 1.047 57.472 56.400 0.042 0.000 0.801 224 E CB -0.262 29.446 29.700 0.014 0.000 0.750 224 E HN 0.557 nan 8.360 nan 0.000 0.452 225 G N 1.284 110.119 108.800 0.058 0.000 2.422 225 G HA2 -0.209 3.751 3.960 -0.001 0.000 0.218 225 G HA3 -0.209 3.751 3.960 -0.001 0.000 0.218 225 G C 1.534 176.534 174.900 0.166 0.000 1.140 225 G CA 0.284 45.440 45.100 0.093 0.000 0.775 225 G HN 0.104 nan 8.290 nan 0.000 0.545 226 L N 0.831 122.121 121.223 0.112 0.000 2.023 226 L HA 0.173 4.513 4.340 -0.001 0.000 0.205 226 L C 2.610 179.543 176.870 0.106 0.000 1.073 226 L CA 2.311 57.212 54.840 0.101 0.000 0.745 226 L CB -0.635 41.464 42.059 0.066 0.000 0.900 226 L HN 0.227 nan 8.230 nan 0.000 0.435 227 K N -1.795 118.665 120.400 0.099 0.000 2.152 227 K HA -0.282 4.038 4.320 -0.001 0.000 0.206 227 K C 2.265 178.933 176.600 0.113 0.000 1.048 227 K CA 1.752 58.091 56.287 0.086 0.000 0.933 227 K CB -0.443 32.103 32.500 0.076 0.000 0.721 227 K HN 0.448 nan 8.250 nan 0.000 0.447 228 Y N 0.998 121.314 120.300 0.026 0.000 2.145 228 Y HA -0.228 4.322 4.550 -0.000 0.000 0.286 228 Y C 1.841 177.762 175.900 0.034 0.000 1.145 228 Y CA 1.542 59.658 58.100 0.027 0.000 1.148 228 Y CB -0.385 38.091 38.460 0.026 0.000 0.981 228 Y HN -0.158 nan 8.280 nan 0.000 0.507 229 V N -0.255 119.687 119.914 0.046 0.000 2.287 229 V HA -0.349 3.771 4.120 -0.001 0.000 0.248 229 V C 2.302 178.355 176.094 -0.069 0.000 1.053 229 V CA 2.511 64.788 62.300 -0.039 0.000 1.027 229 V CB -1.230 30.650 31.823 0.095 0.000 0.646 229 V HN 0.495 nan 8.190 nan 0.000 0.447 230 T N 0.547 115.094 114.554 -0.012 0.000 2.720 230 T HA -0.174 4.176 4.350 -0.001 0.000 0.268 230 T C 1.860 176.536 174.700 -0.040 0.000 1.037 230 T CA 1.961 64.055 62.100 -0.010 0.000 1.144 230 T CB -0.330 68.547 68.868 0.015 0.000 0.864 230 T HN 0.716 nan 8.240 nan 0.000 0.444 231 S N 0.232 115.893 115.700 -0.066 0.000 2.593 231 S HA 0.120 4.590 4.470 -0.001 0.000 0.217 231 S C 1.567 176.088 174.600 -0.132 0.000 0.966 231 S CA -0.060 58.097 58.200 -0.072 0.000 0.914 231 S CB 0.034 63.211 63.200 -0.038 0.000 0.776 231 S HN 0.249 nan 8.310 nan 0.000 0.523 232 Q N 1.010 120.682 119.800 -0.213 0.000 2.247 232 Q HA 0.331 4.670 4.340 -0.001 0.000 0.211 232 Q C 0.306 176.223 176.000 -0.139 0.000 0.861 232 Q CA 0.184 55.839 55.803 -0.247 0.000 0.949 232 Q CB 1.362 29.794 28.738 -0.509 0.000 1.115 232 Q HN 0.672 nan 8.270 nan 0.000 0.507 233 V N -2.500 117.360 119.914 -0.089 0.000 2.925 233 V HA 0.467 4.587 4.120 -0.001 0.000 0.311 233 V C 0.506 176.589 176.094 -0.019 0.000 1.104 233 V CA -0.950 61.325 62.300 -0.042 0.000 0.954 233 V CB 2.057 33.867 31.823 -0.021 0.000 1.022 233 V HN -0.022 nan 8.190 nan 0.000 0.427 234 N N 1.052 119.749 118.700 -0.005 0.000 2.463 234 N HA -0.020 4.720 4.740 -0.001 0.000 0.181 234 N C 0.536 176.056 175.510 0.016 0.000 1.078 234 N CA 0.550 53.602 53.050 0.004 0.000 0.902 234 N CB 0.266 38.757 38.487 0.006 0.000 0.970 234 N HN 0.864 nan 8.380 nan 0.000 0.451 235 T N 1.077 115.645 114.554 0.024 0.000 2.916 235 T HA 0.034 4.384 4.350 -0.001 0.000 0.303 235 T C -0.027 174.694 174.700 0.035 0.000 1.025 235 T CA 0.211 62.334 62.100 0.039 0.000 1.142 235 T CB 1.043 69.944 68.868 0.054 0.000 0.947 235 T HN 0.025 nan 8.240 nan 0.000 0.544 236 T N 5.151 119.727 114.554 0.037 0.000 2.867 236 T HA 0.168 4.518 4.350 -0.001 0.000 0.297 236 T C 0.304 175.026 174.700 0.037 0.000 0.989 236 T CA -0.224 61.896 62.100 0.033 0.000 1.159 236 T CB -0.059 68.829 68.868 0.033 0.000 0.928 236 T HN 0.262 nan 8.240 nan 0.000 0.538 237 I N 4.031 124.620 120.570 0.032 0.000 2.378 237 I HA 0.407 4.577 4.170 -0.001 0.000 0.291 237 I C 0.073 176.207 176.117 0.028 0.000 0.992 237 I CA -0.713 60.608 61.300 0.034 0.000 1.154 237 I CB 1.427 39.449 38.000 0.036 0.000 1.315 237 I HN 0.637 nan 8.210 nan 0.000 0.448 238 M N 5.258 124.872 119.600 0.024 0.000 2.364 238 M HA 0.712 5.191 4.480 -0.001 0.000 0.334 238 M C -0.780 175.532 176.300 0.019 0.000 1.107 238 M CA -0.547 54.765 55.300 0.020 0.000 0.988 238 M CB 2.034 34.643 32.600 0.016 0.000 1.673 238 M HN 0.684 nan 8.290 nan 0.000 0.441 239 A N 2.972 125.808 122.820 0.025 0.000 2.301 239 A HA 0.458 4.778 4.320 -0.001 0.000 0.312 239 A C -0.505 177.101 177.584 0.036 0.000 1.182 239 A CA -0.461 51.596 52.037 0.034 0.000 0.826 239 A CB 0.834 19.861 19.000 0.045 0.000 1.134 239 A HN 0.957 nan 8.150 nan 0.000 0.501 240 D N 0.708 121.133 120.400 0.042 0.000 3.054 240 D HA 0.021 4.660 4.640 -0.001 0.000 0.209 240 D C 1.253 177.609 176.300 0.094 0.000 1.527 240 D CA 0.503 54.527 54.000 0.040 0.000 1.427 240 D CB -0.177 40.632 40.800 0.015 0.000 1.059 240 D HN 0.446 nan 8.370 nan 0.000 0.243 241 E N 0.221 120.493 120.200 0.120 0.000 2.204 241 E HA -0.016 4.333 4.350 -0.001 0.000 0.195 241 E C 1.933 178.736 176.600 0.337 0.000 0.990 241 E CA 0.890 57.453 56.400 0.271 0.000 0.821 241 E CB -0.062 29.763 29.700 0.207 0.000 0.750 241 E HN 0.060 nan 8.360 nan 0.000 0.477 242 S N -0.660 115.147 115.700 0.179 0.000 2.515 242 S HA -0.037 4.432 4.470 -0.001 0.000 0.231 242 S C 0.530 175.228 174.600 0.162 0.000 0.987 242 S CA 0.276 58.551 58.200 0.125 0.000 0.936 242 S CB -0.001 63.242 63.200 0.071 0.000 0.766 242 S HN 0.340 nan 8.310 nan 0.000 0.528 243 C N 1.340 120.783 119.300 0.239 0.000 2.386 243 C HA 0.583 5.042 4.460 -0.001 0.000 0.318 243 C C 0.646 175.849 174.990 0.355 0.000 1.128 243 C CA -0.964 58.195 59.018 0.235 0.000 1.438 243 C CB -1.464 26.350 27.740 0.124 0.000 1.987 243 C HN 0.374 nan 8.230 nan 0.000 0.426 244 F N 2.402 122.389 119.950 0.062 0.000 2.243 244 F HA 0.215 4.741 4.527 -0.001 0.000 0.287 244 F C 1.377 177.226 175.800 0.082 0.000 1.067 244 F CA 0.973 59.029 58.000 0.093 0.000 1.304 244 F CB -0.182 38.909 39.000 0.152 0.000 1.087 244 F HN 0.634 nan 8.300 nan 0.000 0.513 245 D N -1.683 118.891 120.400 0.289 0.000 2.689 245 D HA 0.486 5.126 4.640 -0.001 0.000 0.255 245 D C 1.054 177.415 176.300 0.101 0.000 1.113 245 D CA -0.149 53.952 54.000 0.168 0.000 1.115 245 D CB 0.173 41.081 40.800 0.180 0.000 1.334 245 D HN 0.007 nan 8.370 nan 0.000 0.621 246 A N -0.708 122.149 122.820 0.062 0.000 1.940 246 A HA -0.240 4.080 4.320 -0.001 0.000 0.219 246 A C 1.977 179.583 177.584 0.037 0.000 1.176 246 A CA 1.831 53.886 52.037 0.031 0.000 0.631 246 A CB -1.029 17.974 19.000 0.004 0.000 0.814 246 A HN 0.601 nan 8.150 nan 0.000 0.446 247 Q N -0.523 119.306 119.800 0.048 0.000 2.084 247 Q HA -0.175 4.164 4.340 -0.001 0.000 0.202 247 Q C 1.481 177.505 176.000 0.039 0.000 0.978 247 Q CA 1.363 57.189 55.803 0.039 0.000 0.844 247 Q CB -0.251 28.512 28.738 0.041 0.000 0.898 247 Q HN 0.589 nan 8.270 nan 0.000 0.426 248 D N 0.690 121.125 120.400 0.058 0.000 2.097 248 D HA -0.136 4.504 4.640 -0.001 0.000 0.195 248 D C 1.845 178.175 176.300 0.050 0.000 0.989 248 D CA 1.419 55.453 54.000 0.056 0.000 0.827 248 D CB -0.236 40.624 40.800 0.099 0.000 0.966 248 D HN 0.253 nan 8.370 nan 0.000 0.456 249 A N 0.873 123.724 122.820 0.052 0.000 1.883 249 A HA -0.164 4.156 4.320 -0.001 0.000 0.217 249 A C 2.164 179.763 177.584 0.025 0.000 1.186 249 A CA 1.126 53.185 52.037 0.037 0.000 0.624 249 A CB -0.797 18.221 19.000 0.030 0.000 0.822 249 A HN 0.245 nan 8.150 nan 0.000 0.444 250 L N 0.272 121.507 121.223 0.021 0.000 2.079 250 L HA -0.176 4.163 4.340 -0.001 0.000 0.210 250 L C 2.282 179.161 176.870 0.015 0.000 1.081 250 L CA 2.718 57.567 54.840 0.015 0.000 0.752 250 L CB -0.675 41.392 42.059 0.013 0.000 0.896 250 L HN 0.651 nan 8.230 nan 0.000 0.433 251 E N -0.787 119.423 120.200 0.018 0.000 2.106 251 E HA -0.209 4.140 4.350 -0.001 0.000 0.192 251 E C 2.187 178.797 176.600 0.017 0.000 0.984 251 E CA 1.295 57.704 56.400 0.015 0.000 0.806 251 E CB -0.176 29.532 29.700 0.013 0.000 0.750 251 E HN 0.608 nan 8.360 nan 0.000 0.458 252 L N 0.784 122.020 121.223 0.022 0.000 2.056 252 L HA -0.125 4.215 4.340 -0.001 0.000 0.207 252 L C 2.754 179.636 176.870 0.020 0.000 1.078 252 L CA 1.062 55.916 54.840 0.024 0.000 0.749 252 L CB -0.574 41.503 42.059 0.031 0.000 0.901 252 L HN 0.205 nan 8.230 nan 0.000 0.433 253 V N -2.144 117.781 119.914 0.017 0.000 2.427 253 V HA -0.242 3.877 4.120 -0.001 0.000 0.248 253 V C 2.485 178.587 176.094 0.012 0.000 1.051 253 V CA 1.777 64.085 62.300 0.013 0.000 1.048 253 V CB -0.790 31.039 31.823 0.010 0.000 0.666 253 V HN 0.399 nan 8.190 nan 0.000 0.456 254 K N 0.791 121.198 120.400 0.012 0.000 2.063 254 K HA -0.182 4.138 4.320 -0.001 0.000 0.208 254 K C 2.177 178.784 176.600 0.013 0.000 1.048 254 K CA 2.021 58.315 56.287 0.011 0.000 0.928 254 K CB -0.140 32.366 32.500 0.010 0.000 0.713 254 K HN 0.552 nan 8.250 nan 0.000 0.442 255 K N -1.168 119.241 120.400 0.015 0.000 2.379 255 K HA 0.086 4.406 4.320 -0.001 0.000 0.194 255 K C 0.607 177.220 176.600 0.020 0.000 1.031 255 K CA 0.545 56.843 56.287 0.018 0.000 1.037 255 K CB 0.608 33.120 32.500 0.020 0.000 0.824 255 K HN 0.406 nan 8.250 nan 0.000 0.516 256 G N 2.098 110.909 108.800 0.019 0.000 2.246 256 G HA2 -0.268 3.691 3.960 -0.001 0.000 0.273 256 G HA3 -0.268 3.691 3.960 -0.001 0.000 0.273 256 G C 0.644 175.559 174.900 0.024 0.000 1.055 256 G CA 0.714 45.826 45.100 0.019 0.000 0.851 256 G HN 0.263 nan 8.290 nan 0.000 0.500 257 T N -1.439 113.131 114.554 0.027 0.000 2.821 257 T HA 0.211 4.560 4.350 -0.001 0.000 0.267 257 T C 1.493 176.213 174.700 0.033 0.000 1.046 257 T CA 1.836 63.956 62.100 0.034 0.000 1.139 257 T CB -0.067 68.821 68.868 0.035 0.000 0.871 257 T HN 1.592 nan 8.240 nan 0.000 0.454 258 V N -1.787 118.143 119.914 0.028 0.000 3.165 258 V HA 0.559 4.678 4.120 -0.001 0.000 0.309 258 V C -0.534 175.573 176.094 0.021 0.000 1.267 258 V CA -0.947 61.369 62.300 0.026 0.000 1.067 258 V CB 1.980 33.821 31.823 0.029 0.000 1.082 258 V HN -0.155 nan 8.190 nan 0.000 0.451 259 D N -0.209 120.203 120.400 0.020 0.000 2.338 259 D HA 0.291 4.931 4.640 -0.001 0.000 0.208 259 D C 0.293 176.602 176.300 0.015 0.000 0.997 259 D CA 1.015 55.025 54.000 0.017 0.000 0.880 259 D CB 1.512 42.323 40.800 0.017 0.000 0.980 259 D HN 0.383 nan 8.370 nan 0.000 0.509 260 V N 0.999 120.924 119.914 0.017 0.000 3.049 260 V HA 0.427 4.546 4.120 -0.001 0.000 0.309 260 V C -0.716 175.388 176.094 0.017 0.000 1.148 260 V CA -0.821 61.487 62.300 0.015 0.000 0.990 260 V CB 3.287 35.120 31.823 0.016 0.000 1.039 260 V HN -0.121 nan 8.190 nan 0.000 0.430 261 I N 2.662 123.241 120.570 0.014 0.000 2.498 261 I HA 0.392 4.561 4.170 -0.001 0.000 0.290 261 I C -0.535 175.588 176.117 0.011 0.000 1.032 261 I CA -0.556 60.754 61.300 0.017 0.000 1.073 261 I CB 2.048 40.059 38.000 0.020 0.000 1.251 261 I HN 0.607 nan 8.210 nan 0.000 0.426 262 N N 7.817 126.524 118.700 0.012 0.000 2.408 262 N HA 0.364 5.103 4.740 -0.001 0.000 0.257 262 N C -1.005 174.501 175.510 -0.007 0.000 1.064 262 N CA -0.085 52.965 53.050 0.001 0.000 0.952 262 N CB 0.818 39.305 38.487 -0.001 0.000 1.093 262 N HN 0.473 nan 8.380 nan 0.000 0.490 263 I N 3.042 123.603 120.570 -0.014 0.000 2.359 263 I HA 0.278 4.447 4.170 -0.001 0.000 0.294 263 I C 0.256 176.350 176.117 -0.037 0.000 0.987 263 I CA -0.510 60.776 61.300 -0.022 0.000 1.225 263 I CB 1.151 39.139 38.000 -0.020 0.000 1.366 263 I HN 0.226 nan 8.210 nan 0.000 0.466 264 K N 6.076 126.444 120.400 -0.054 0.000 2.471 264 K HA 0.416 4.736 4.320 -0.001 0.000 0.252 264 K C 0.418 176.983 176.600 -0.059 0.000 0.938 264 K CA -0.692 55.556 56.287 -0.065 0.000 0.796 264 K CB 2.612 35.053 32.500 -0.097 0.000 1.161 264 K HN 0.537 nan 8.250 nan 0.000 0.425 265 L N 1.800 122.998 121.223 -0.042 0.000 2.131 265 L HA -0.150 4.189 4.340 -0.001 0.000 0.210 265 L C 1.732 178.585 176.870 -0.029 0.000 1.092 265 L CA 1.102 55.928 54.840 -0.023 0.000 0.759 265 L CB -0.220 41.833 42.059 -0.011 0.000 0.903 265 L HN 0.671 nan 8.230 nan 0.000 0.435 266 M N -0.697 118.871 119.600 -0.054 0.000 2.562 266 M HA -0.079 4.401 4.480 -0.001 0.000 0.257 266 M C 1.833 178.064 176.300 -0.115 0.000 1.099 266 M CA 1.292 56.551 55.300 -0.069 0.000 1.099 266 M CB -0.651 31.908 32.600 -0.068 0.000 1.427 266 M HN 0.191 nan 8.290 nan 0.000 0.489 267 K N -0.468 119.840 120.400 -0.154 0.000 2.244 267 K HA 0.021 4.340 4.320 -0.001 0.000 0.200 267 K C 1.847 178.401 176.600 -0.077 0.000 1.052 267 K CA 1.057 57.180 56.287 -0.274 0.000 0.980 267 K CB 0.344 32.562 32.500 -0.470 0.000 0.838 267 K HN 0.499 nan 8.250 nan 0.000 0.481 268 C N -1.367 117.921 119.300 -0.020 0.000 2.799 268 C HA 0.457 4.917 4.460 -0.001 0.000 0.267 268 C C 1.315 176.351 174.990 0.077 0.000 1.257 268 C CA -0.043 59.010 59.018 0.058 0.000 1.702 268 C CB -0.361 27.403 27.740 0.040 0.000 1.934 268 C HN 0.558 nan 8.230 nan 0.000 0.594 269 G N -0.008 108.827 108.800 0.058 0.000 2.130 269 G HA2 0.414 4.373 3.960 -0.001 0.000 0.216 269 G HA3 0.414 4.373 3.960 -0.001 0.000 0.216 269 G C 0.664 175.679 174.900 0.191 0.000 0.999 269 G CA 0.219 45.389 45.100 0.117 0.000 0.686 269 G HN 2.525 nan 8.290 nan 0.000 0.515 270 G N -1.529 107.342 108.800 0.119 0.000 2.525 270 G HA2 0.129 4.088 3.960 -0.001 0.000 0.685 270 G HA3 0.129 4.088 3.960 -0.001 0.000 0.685 270 G C 0.793 175.746 174.900 0.088 0.000 1.290 270 G CA -0.131 45.051 45.100 0.137 0.000 0.915 270 G HN 0.936 nan 8.290 nan 0.000 0.548 271 I N -0.179 120.413 120.570 0.036 0.000 2.151 271 I HA -0.267 3.903 4.170 -0.001 0.000 0.243 271 I C 2.440 178.519 176.117 -0.063 0.000 1.080 271 I CA 2.062 63.271 61.300 -0.152 0.000 1.339 271 I CB -0.332 37.298 38.000 -0.618 0.000 1.039 271 I HN 0.726 nan 8.210 nan 0.000 0.409 272 H N 0.743 119.842 119.070 0.049 0.000 2.319 272 H HA -0.264 4.291 4.556 -0.001 0.000 0.297 272 H C 2.159 177.413 175.328 -0.124 0.000 1.097 272 H CA 2.380 58.434 56.048 0.009 0.000 1.285 272 H CB 0.201 29.884 29.762 -0.131 0.000 1.368 272 H HN 0.296 nan 8.280 nan 0.000 0.495 273 E N 0.374 120.507 120.200 -0.110 0.000 2.107 273 E HA -0.036 4.314 4.350 -0.001 0.000 0.191 273 E C 2.310 178.859 176.600 -0.086 0.000 0.982 273 E CA 1.126 57.454 56.400 -0.121 0.000 0.809 273 E CB -0.320 29.363 29.700 -0.029 0.000 0.756 273 E HN 0.501 nan 8.360 nan 0.000 0.459 274 A N 0.524 123.309 122.820 -0.059 0.000 1.908 274 A HA -0.183 4.137 4.320 -0.001 0.000 0.218 274 A C 2.241 179.782 177.584 -0.071 0.000 1.181 274 A CA 1.537 53.542 52.037 -0.054 0.000 0.627 274 A CB -0.842 18.126 19.000 -0.053 0.000 0.818 274 A HN 0.342 nan 8.150 nan 0.000 0.445 275 L N -0.659 120.504 121.223 -0.099 0.000 2.079 275 L HA -0.238 4.101 4.340 -0.001 0.000 0.210 275 L C 2.594 179.406 176.870 -0.097 0.000 1.081 275 L CA 1.829 56.611 54.840 -0.095 0.000 0.752 275 L CB -0.409 41.588 42.059 -0.102 0.000 0.896 275 L HN 0.379 nan 8.230 nan 0.000 0.433 276 K N 0.169 120.491 120.400 -0.130 0.000 2.026 276 K HA -0.155 4.165 4.320 -0.001 0.000 0.208 276 K C 2.076 178.640 176.600 -0.061 0.000 1.048 276 K CA 1.388 57.611 56.287 -0.107 0.000 0.929 276 K CB -0.296 32.128 32.500 -0.126 0.000 0.713 276 K HN 0.232 nan 8.250 nan 0.000 0.439 277 I N 1.627 122.169 120.570 -0.048 0.000 2.163 277 I HA -0.326 3.844 4.170 -0.001 0.000 0.243 277 I C 2.303 178.405 176.117 -0.025 0.000 1.085 277 I CA 1.332 62.618 61.300 -0.022 0.000 1.347 277 I CB -0.400 37.594 38.000 -0.009 0.000 1.044 277 I HN 0.230 nan 8.210 nan 0.000 0.408 278 N N 0.602 119.281 118.700 -0.035 0.000 2.244 278 N HA -0.195 4.544 4.740 -0.001 0.000 0.183 278 N C 1.867 177.355 175.510 -0.037 0.000 1.016 278 N CA 1.336 54.365 53.050 -0.035 0.000 0.866 278 N CB 0.018 38.480 38.487 -0.041 0.000 0.980 278 N HN 0.354 nan 8.380 nan 0.000 0.430 279 Q N -0.351 119.425 119.800 -0.040 0.000 2.123 279 Q HA -0.015 4.325 4.340 -0.001 0.000 0.199 279 Q C 1.993 177.976 176.000 -0.028 0.000 0.966 279 Q CA 0.997 56.778 55.803 -0.037 0.000 0.845 279 Q CB 0.053 28.767 28.738 -0.040 0.000 0.907 279 Q HN 0.484 nan 8.270 nan 0.000 0.439 280 I N -0.007 120.548 120.570 -0.025 0.000 2.202 280 I HA -0.319 3.850 4.170 -0.001 0.000 0.242 280 I C 2.270 178.380 176.117 -0.012 0.000 1.091 280 I CA 0.757 62.047 61.300 -0.016 0.000 1.368 280 I CB -0.226 37.768 38.000 -0.011 0.000 1.058 280 I HN 0.321 nan 8.210 nan 0.000 0.410 281 C N 0.298 119.590 119.300 -0.013 0.000 2.429 281 C HA -0.165 4.294 4.460 -0.001 0.000 0.277 281 C C 2.768 177.750 174.990 -0.015 0.000 1.262 281 C CA 0.969 59.981 59.018 -0.010 0.000 1.733 281 C CB -0.964 26.771 27.740 -0.009 0.000 2.010 281 C HN 0.527 nan 8.230 nan 0.000 0.483 282 E N 0.644 120.830 120.200 -0.023 0.000 2.058 282 E HA -0.224 4.126 4.350 -0.001 0.000 0.194 282 E C 1.920 178.507 176.600 -0.022 0.000 0.997 282 E CA 1.899 58.282 56.400 -0.029 0.000 0.801 282 E CB -0.120 29.555 29.700 -0.042 0.000 0.746 282 E HN 0.581 nan 8.360 nan 0.000 0.450 283 T N 0.203 114.746 114.554 -0.019 0.000 2.788 283 T HA -0.102 4.248 4.350 -0.001 0.000 0.268 283 T C 1.604 176.299 174.700 -0.009 0.000 1.044 283 T CA 1.236 63.328 62.100 -0.013 0.000 1.139 283 T CB -0.154 68.707 68.868 -0.012 0.000 0.867 283 T HN 0.304 nan 8.240 nan 0.000 0.454 284 A N 0.254 123.069 122.820 -0.007 0.000 2.251 284 A HA 0.539 4.859 4.320 -0.001 0.000 0.209 284 A C 1.774 179.357 177.584 -0.003 0.000 1.187 284 A CA 0.605 52.640 52.037 -0.003 0.000 0.823 284 A CB -0.686 18.314 19.000 0.000 0.000 0.846 284 A HN 0.703 nan 8.150 nan 0.000 0.486 285 G N -0.502 108.294 108.800 -0.006 0.000 2.176 285 G HA2 -0.182 3.777 3.960 -0.001 0.000 0.252 285 G HA3 -0.182 3.777 3.960 -0.001 0.000 0.252 285 G C -0.150 174.748 174.900 -0.004 0.000 1.024 285 G CA 0.294 45.390 45.100 -0.006 0.000 0.755 285 G HN 0.335 nan 8.290 nan 0.000 0.507 286 I N 0.939 121.506 120.570 -0.005 0.000 2.330 286 I HA 0.349 4.519 4.170 -0.001 0.000 0.289 286 I C 0.662 176.775 176.117 -0.006 0.000 1.001 286 I CA -1.037 60.263 61.300 -0.001 0.000 1.193 286 I CB 1.153 39.154 38.000 0.003 0.000 1.345 286 I HN 0.193 nan 8.210 nan 0.000 0.461 287 E N 3.952 124.150 120.200 -0.004 0.000 2.374 287 E HA 0.326 4.675 4.350 -0.001 0.000 0.260 287 E C -0.894 175.704 176.600 -0.004 0.000 1.101 287 E CA -0.249 56.147 56.400 -0.008 0.000 0.907 287 E CB 1.391 31.089 29.700 -0.003 0.000 1.014 287 E HN 0.524 nan 8.360 nan 0.000 0.427 288 C N 2.126 121.420 119.300 -0.009 0.000 2.493 288 C HA 0.549 5.009 4.460 -0.001 0.000 0.326 288 C C -0.193 174.795 174.990 -0.003 0.000 1.200 288 C CA -0.657 58.358 59.018 -0.006 0.000 1.739 288 C CB 0.888 28.620 27.740 -0.013 0.000 2.300 288 C HN 0.736 nan 8.230 nan 0.000 0.500 289 M N 2.994 122.594 119.600 -0.000 0.000 2.383 289 M HA 0.683 5.162 4.480 -0.001 0.000 0.325 289 M C -1.266 175.030 176.300 -0.005 0.000 1.092 289 M CA -0.498 54.803 55.300 0.002 0.000 0.961 289 M CB 1.168 33.771 32.600 0.006 0.000 1.672 289 M HN 0.698 nan 8.290 nan 0.000 0.438 290 I N 4.184 124.750 120.570 -0.007 0.000 2.331 290 I HA 0.695 4.865 4.170 -0.001 0.000 0.292 290 I C -0.024 176.081 176.117 -0.020 0.000 0.998 290 I CA 0.339 61.630 61.300 -0.015 0.000 1.267 290 I CB 1.161 39.153 38.000 -0.014 0.000 1.386 290 I HN 0.779 nan 8.210 nan 0.000 0.476 291 G N 5.510 114.293 108.800 -0.028 0.000 3.175 291 G HA2 0.752 4.712 3.960 -0.001 0.000 0.255 291 G HA3 0.752 4.712 3.960 -0.001 0.000 0.255 291 G C -1.260 173.612 174.900 -0.048 0.000 1.352 291 G CA -0.113 44.966 45.100 -0.035 0.000 1.037 291 G HN 0.979 nan 8.290 nan 0.000 0.556 292 C N -2.386 116.884 119.300 -0.051 0.000 3.321 292 C HA 0.807 5.267 4.460 -0.001 0.000 0.329 292 C C -0.611 174.355 174.990 -0.041 0.000 1.394 292 C CA -1.216 57.767 59.018 -0.058 0.000 1.291 292 C CB 0.857 28.546 27.740 -0.086 0.000 1.606 292 C HN 0.655 nan 8.230 nan 0.000 0.463 293 M N 1.823 121.399 119.600 -0.041 0.000 2.409 293 M HA 0.457 4.937 4.480 -0.001 0.000 0.329 293 M C 1.259 177.544 176.300 -0.025 0.000 1.180 293 M CA -0.151 55.140 55.300 -0.015 0.000 1.053 293 M CB 1.178 33.761 32.600 -0.028 0.000 1.586 293 M HN 1.077 nan 8.290 nan 0.000 0.461 294 A N 1.537 124.368 122.820 0.018 0.000 2.015 294 A HA -0.083 4.237 4.320 -0.001 0.000 0.219 294 A C 1.541 179.108 177.584 -0.029 0.000 1.163 294 A CA 1.377 53.407 52.037 -0.012 0.000 0.646 294 A CB -0.418 18.648 19.000 0.110 0.000 0.806 294 A HN 0.869 nan 8.150 nan 0.000 0.448 295 E N 0.623 120.809 120.200 -0.023 0.000 2.511 295 E HA 0.042 4.391 4.350 -0.001 0.000 0.196 295 E C 0.205 176.782 176.600 -0.038 0.000 1.066 295 E CA 0.164 56.544 56.400 -0.033 0.000 0.871 295 E CB 0.074 29.748 29.700 -0.044 0.000 0.863 295 E HN 0.708 nan 8.360 nan 0.000 0.520 296 E N 0.278 120.450 120.200 -0.047 0.000 2.318 296 E HA 0.242 4.592 4.350 -0.001 0.000 0.265 296 E C 0.332 176.901 176.600 -0.052 0.000 1.069 296 E CA -0.091 56.282 56.400 -0.046 0.000 0.893 296 E CB 1.199 30.869 29.700 -0.051 0.000 1.076 296 E HN 0.114 nan 8.360 nan 0.000 0.414 297 T N -2.319 112.212 114.554 -0.039 0.000 2.678 297 T HA 0.170 4.520 4.350 -0.001 0.000 0.260 297 T C 1.270 175.948 174.700 -0.036 0.000 0.932 297 T CA -0.370 61.707 62.100 -0.038 0.000 1.043 297 T CB 0.569 69.421 68.868 -0.026 0.000 1.413 297 T HN 0.312 nan 8.240 nan 0.000 0.568 298 T N 1.092 115.629 114.554 -0.029 0.000 2.685 298 T HA -0.099 4.250 4.350 -0.001 0.000 0.268 298 T C 1.941 176.637 174.700 -0.007 0.000 1.034 298 T CA 1.864 63.952 62.100 -0.020 0.000 1.149 298 T CB -0.764 68.090 68.868 -0.024 0.000 0.860 298 T HN 0.496 nan 8.240 nan 0.000 0.449 299 I N 1.233 121.800 120.570 -0.006 0.000 2.076 299 I HA -0.130 4.040 4.170 -0.001 0.000 0.237 299 I C 3.037 179.171 176.117 0.028 0.000 1.059 299 I CA 1.602 62.914 61.300 0.021 0.000 1.317 299 I CB -1.093 36.929 38.000 0.037 0.000 1.037 299 I HN 0.333 nan 8.210 nan 0.000 0.398 300 G N 1.454 110.261 108.800 0.011 0.000 2.440 300 G HA2 -0.205 3.755 3.960 -0.001 0.000 0.218 300 G HA3 -0.205 3.755 3.960 -0.001 0.000 0.218 300 G C 1.604 176.502 174.900 -0.004 0.000 1.154 300 G CA 0.533 45.636 45.100 0.004 0.000 0.767 300 G HN 0.198 nan 8.290 nan 0.000 0.552 301 I N 1.450 122.007 120.570 -0.022 0.000 2.226 301 I HA -0.109 4.060 4.170 -0.001 0.000 0.245 301 I C 2.884 179.006 176.117 0.007 0.000 1.100 301 I CA 1.470 62.748 61.300 -0.036 0.000 1.374 301 I CB -1.497 36.455 38.000 -0.081 0.000 1.057 301 I HN 0.120 nan 8.210 nan 0.000 0.413 302 T N 1.342 115.922 114.554 0.043 0.000 2.737 302 T HA -0.085 4.265 4.350 -0.001 0.000 0.265 302 T C 2.103 176.924 174.700 0.202 0.000 1.038 302 T CA 1.482 63.654 62.100 0.120 0.000 1.144 302 T CB -0.296 68.653 68.868 0.135 0.000 0.866 302 T HN 0.432 nan 8.240 nan 0.000 0.434 303 A N 1.694 124.589 122.820 0.126 0.000 1.883 303 A HA 0.055 4.375 4.320 -0.001 0.000 0.217 303 A C 2.673 180.310 177.584 0.087 0.000 1.186 303 A CA 2.061 54.158 52.037 0.100 0.000 0.624 303 A CB -1.265 17.761 19.000 0.044 0.000 0.822 303 A HN 0.513 nan 8.150 nan 0.000 0.444 304 A N -0.272 122.574 122.820 0.043 0.000 1.908 304 A HA 0.117 4.437 4.320 -0.001 0.000 0.218 304 A C 2.522 180.123 177.584 0.028 0.000 1.181 304 A CA 2.313 54.359 52.037 0.016 0.000 0.627 304 A CB -1.069 17.925 19.000 -0.011 0.000 0.818 304 A HN 1.143 nan 8.150 nan 0.000 0.445 305 A N -1.314 121.526 122.820 0.032 0.000 1.902 305 A HA -0.207 4.113 4.320 -0.001 0.000 0.217 305 A C 2.069 179.650 177.584 -0.005 0.000 1.181 305 A CA 1.580 53.614 52.037 -0.005 0.000 0.623 305 A CB -0.961 18.016 19.000 -0.038 0.000 0.818 305 A HN 0.688 nan 8.150 nan 0.000 0.443 306 H N -1.215 117.886 119.070 0.052 0.000 2.353 306 H HA -0.125 4.431 4.556 -0.001 0.000 0.300 306 H C 2.125 177.503 175.328 0.083 0.000 1.090 306 H CA 1.883 57.999 56.048 0.112 0.000 1.327 306 H CB -0.214 29.619 29.762 0.119 0.000 1.383 306 H HN 0.447 nan 8.280 nan 0.000 0.508 307 L N 0.993 122.299 121.223 0.137 0.000 2.027 307 L HA -0.063 4.277 4.340 -0.001 0.000 0.206 307 L C 2.592 179.488 176.870 0.043 0.000 1.074 307 L CA 1.949 56.820 54.840 0.052 0.000 0.745 307 L CB -0.959 41.093 42.059 -0.013 0.000 0.898 307 L HN 0.137 nan 8.230 nan 0.000 0.433 308 A N -0.298 122.539 122.820 0.028 0.000 1.877 308 A HA -0.113 4.206 4.320 -0.001 0.000 0.216 308 A C 2.463 180.065 177.584 0.031 0.000 1.186 308 A CA 2.041 54.089 52.037 0.017 0.000 0.620 308 A CB -1.290 17.713 19.000 0.005 0.000 0.822 308 A HN 0.616 nan 8.150 nan 0.000 0.443 309 A N -0.192 122.638 122.820 0.017 0.000 1.902 309 A HA 0.149 4.468 4.320 -0.001 0.000 0.217 309 A C 2.506 180.143 177.584 0.088 0.000 1.181 309 A CA 2.147 54.183 52.037 -0.002 0.000 0.623 309 A CB -1.024 17.895 19.000 -0.136 0.000 0.818 309 A HN 1.097 nan 8.150 nan 0.000 0.443 310 A N -1.422 121.480 122.820 0.137 0.000 1.933 310 A HA -0.048 4.271 4.320 -0.001 0.000 0.218 310 A C 1.255 178.929 177.584 0.150 0.000 1.175 310 A CA 0.902 53.054 52.037 0.191 0.000 0.628 310 A CB -0.173 18.942 19.000 0.192 0.000 0.814 310 A HN 0.502 nan 8.150 nan 0.000 0.444 311 Q N -0.427 119.415 119.800 0.070 0.000 2.303 311 Q HA 0.197 4.536 4.340 -0.001 0.000 0.257 311 Q C 0.536 176.466 176.000 -0.116 0.000 0.941 311 Q CA -0.199 55.590 55.803 -0.023 0.000 0.931 311 Q CB 1.740 30.459 28.738 -0.031 0.000 1.215 311 Q HN 0.606 nan 8.270 nan 0.000 0.437 312 K N 3.173 123.343 120.400 -0.382 0.000 2.063 312 K HA -0.235 4.085 4.320 -0.001 0.000 0.208 312 K C 1.155 177.587 176.600 -0.280 0.000 1.048 312 K CA 1.896 57.778 56.287 -0.675 0.000 0.928 312 K CB 0.199 32.022 32.500 -1.128 0.000 0.713 312 K HN 0.393 nan 8.250 nan 0.000 0.442 313 N N 0.472 119.057 118.700 -0.191 0.000 2.512 313 N HA -0.031 4.709 4.740 -0.001 0.000 0.183 313 N C -0.134 175.340 175.510 -0.059 0.000 1.073 313 N CA 0.387 53.375 53.050 -0.105 0.000 0.911 313 N CB 0.049 38.486 38.487 -0.083 0.000 0.964 313 N HN 0.196 nan 8.380 nan 0.000 0.447 314 I N 1.159 121.698 120.570 -0.051 0.000 2.256 314 I HA 0.049 4.219 4.170 -0.001 0.000 0.294 314 I C 1.048 177.162 176.117 -0.005 0.000 1.127 314 I CA -0.166 61.121 61.300 -0.021 0.000 1.247 314 I CB 0.576 38.568 38.000 -0.015 0.000 1.460 314 I HN 0.168 nan 8.210 nan 0.000 0.511 315 T N 2.218 116.772 114.554 -0.000 0.000 3.081 315 T HA 0.218 4.567 4.350 -0.001 0.000 0.255 315 T C 0.922 175.637 174.700 0.025 0.000 1.113 315 T CA 0.133 62.243 62.100 0.016 0.000 1.082 315 T CB 0.220 69.096 68.868 0.014 0.000 0.939 315 T HN 0.409 nan 8.240 nan 0.000 0.506 316 R N 0.059 120.571 120.500 0.020 0.000 2.837 316 R HA 0.823 5.163 4.340 -0.001 0.000 0.271 316 R C -1.535 174.777 176.300 0.021 0.000 0.993 316 R CA -0.880 55.235 56.100 0.025 0.000 0.931 316 R CB 2.302 32.617 30.300 0.025 0.000 1.206 316 R HN 0.248 nan 8.270 nan 0.000 0.474 317 A N 0.749 123.585 122.820 0.028 0.000 2.520 317 A HA 0.415 4.735 4.320 -0.001 0.000 0.298 317 A C -1.682 175.917 177.584 0.024 0.000 1.051 317 A CA -0.569 51.479 52.037 0.020 0.000 0.690 317 A CB 1.808 20.820 19.000 0.020 0.000 1.281 317 A HN 0.702 nan 8.150 nan 0.000 0.402 318 D N 2.187 122.586 120.400 -0.001 0.000 2.513 318 D HA 0.400 5.040 4.640 -0.001 0.000 0.295 318 D C -1.232 175.028 176.300 -0.067 0.000 1.202 318 D CA 0.057 54.046 54.000 -0.017 0.000 0.849 318 D CB -0.041 40.751 40.800 -0.013 0.000 1.116 318 D HN 0.338 nan 8.370 nan 0.000 0.502 319 L N 2.580 123.750 121.223 -0.089 0.000 2.426 319 L HA 0.395 4.735 4.340 -0.001 0.000 0.255 319 L C 0.050 176.684 176.870 -0.394 0.000 1.080 319 L CA -0.403 54.332 54.840 -0.175 0.000 0.960 319 L CB 0.886 42.876 42.059 -0.115 0.000 1.326 319 L HN 0.184 nan 8.230 nan 0.000 0.441 320 D N 0.269 120.375 120.400 -0.491 0.000 2.535 320 D HA 0.089 4.729 4.640 -0.001 0.000 0.229 320 D C 1.350 177.202 176.300 -0.746 0.000 1.238 320 D CA 0.040 53.469 54.000 -0.952 0.000 0.824 320 D CB 0.700 41.266 40.800 -0.389 0.000 1.045 320 D HN 0.260 nan 8.370 nan 0.000 0.500 321 A N 1.092 123.621 122.820 -0.485 0.000 1.933 321 A HA -0.142 4.178 4.320 -0.001 0.000 0.218 321 A C 2.270 179.702 177.584 -0.254 0.000 1.175 321 A CA 2.221 54.071 52.037 -0.311 0.000 0.628 321 A CB -1.122 17.757 19.000 -0.202 0.000 0.814 321 A HN 0.398 nan 8.150 nan 0.000 0.444 322 T N -3.272 111.106 114.554 -0.293 0.000 2.962 322 T HA -0.067 4.282 4.350 -0.001 0.000 0.270 322 T C 1.400 176.145 174.700 0.074 0.000 1.088 322 T CA 1.075 63.115 62.100 -0.099 0.000 1.127 322 T CB -0.584 68.259 68.868 -0.041 0.000 0.883 322 T HN 0.224 nan 8.240 nan 0.000 0.493 323 F N 2.311 122.234 119.950 -0.045 0.000 2.333 323 F HA 0.282 4.809 4.527 -0.001 0.000 0.300 323 F C 2.468 178.232 175.800 -0.060 0.000 1.083 323 F CA 0.005 57.982 58.000 -0.039 0.000 1.395 323 F CB -1.219 37.752 39.000 -0.047 0.000 1.056 323 F HN 0.423 nan 8.300 nan 0.000 0.529 324 G N -0.453 108.389 108.800 0.070 0.000 3.088 324 G HA2 0.234 4.193 3.960 -0.001 0.000 0.217 324 G HA3 0.234 4.193 3.960 -0.001 0.000 0.217 324 G C 0.548 175.451 174.900 0.006 0.000 1.159 324 G CA -0.209 44.894 45.100 0.005 0.000 0.760 324 G HN 0.097 nan 8.290 nan 0.000 0.550 325 L N 0.919 122.151 121.223 0.015 0.000 2.349 325 L HA 0.244 4.583 4.340 -0.001 0.000 0.275 325 L C 1.308 178.189 176.870 0.018 0.000 1.115 325 L CA -0.641 54.204 54.840 0.009 0.000 0.820 325 L CB 1.255 43.315 42.059 0.002 0.000 1.135 325 L HN 0.075 nan 8.230 nan 0.000 0.445 326 E N 1.218 121.425 120.200 0.012 0.000 2.106 326 E HA -0.068 4.281 4.350 -0.001 0.000 0.192 326 E C 0.597 177.204 176.600 0.010 0.000 0.984 326 E CA 1.241 57.649 56.400 0.012 0.000 0.806 326 E CB 0.207 29.913 29.700 0.010 0.000 0.750 326 E HN 0.822 nan 8.360 nan 0.000 0.458 327 T N -2.799 111.759 114.554 0.007 0.000 2.841 327 T HA 0.704 5.053 4.350 -0.001 0.000 0.296 327 T C -0.936 173.764 174.700 -0.000 0.000 1.166 327 T CA -0.825 61.277 62.100 0.003 0.000 1.007 327 T CB 2.272 71.140 68.868 -0.001 0.000 1.253 327 T HN 0.031 nan 8.240 nan 0.000 0.511 328 A N 1.964 124.781 122.820 -0.005 0.000 2.317 328 A HA 0.751 5.071 4.320 -0.001 0.000 0.327 328 A C -1.332 176.239 177.584 -0.023 0.000 1.178 328 A CA -1.789 50.240 52.037 -0.013 0.000 0.817 328 A CB 0.703 19.696 19.000 -0.012 0.000 1.189 328 A HN 0.776 nan 8.150 nan 0.000 0.489 329 P HA 0.064 nan 4.420 nan 0.000 0.236 329 P C 0.147 177.411 177.300 -0.060 0.000 1.177 329 P CA 1.122 64.201 63.100 -0.034 0.000 0.773 329 P CB -0.192 31.493 31.700 -0.025 0.000 0.878 330 V N -3.838 116.025 119.914 -0.085 0.000 3.206 330 V HA 0.674 4.793 4.120 -0.001 0.000 0.305 330 V C -0.295 175.731 176.094 -0.114 0.000 1.257 330 V CA -0.789 61.425 62.300 -0.143 0.000 1.057 330 V CB 1.238 32.900 31.823 -0.267 0.000 1.075 330 V HN 0.083 nan 8.190 nan 0.000 0.443 331 T N -0.773 113.706 114.554 -0.125 0.000 2.902 331 T HA 0.810 5.160 4.350 -0.001 0.000 0.280 331 T C 0.704 175.355 174.700 -0.082 0.000 0.992 331 T CA 0.373 62.425 62.100 -0.079 0.000 1.015 331 T CB 0.816 69.648 68.868 -0.060 0.000 1.044 331 T HN 2.889 nan 8.240 nan 0.000 0.520 332 G N -0.240 108.536 108.800 -0.040 0.000 2.741 332 G HA2 0.361 4.321 3.960 -0.001 0.000 0.222 332 G HA3 0.361 4.321 3.960 -0.001 0.000 0.222 332 G C 0.411 175.307 174.900 -0.007 0.000 1.364 332 G CA 0.011 45.100 45.100 -0.018 0.000 0.866 332 G HN 2.687 nan 8.290 nan 0.000 0.555 333 G N -2.644 106.171 108.800 0.026 0.000 2.750 333 G HA2 0.196 4.156 3.960 -0.001 0.000 0.228 333 G HA3 0.196 4.156 3.960 -0.001 0.000 0.228 333 G C 0.339 175.264 174.900 0.041 0.000 1.367 333 G CA 0.316 45.445 45.100 0.047 0.000 0.871 333 G HN 2.083 nan 8.290 nan 0.000 0.560 334 V N 1.444 121.384 119.914 0.043 0.000 2.599 334 V HA 0.382 4.502 4.120 -0.001 0.000 0.300 334 V C 1.563 177.690 176.094 0.054 0.000 1.034 334 V CA 0.757 63.085 62.300 0.046 0.000 1.115 334 V CB 0.700 32.544 31.823 0.036 0.000 0.934 334 V HN 1.626 nan 8.190 nan 0.000 0.485 335 S N 5.471 121.215 115.700 0.074 0.000 2.634 335 S HA 0.375 4.844 4.470 -0.001 0.000 0.261 335 S C 0.811 175.488 174.600 0.128 0.000 1.271 335 S CA -0.628 57.616 58.200 0.074 0.000 0.985 335 S CB 0.665 63.897 63.200 0.054 0.000 0.968 335 S HN 0.490 nan 8.310 nan 0.000 0.568 336 L N 0.003 121.288 121.223 0.103 0.000 2.478 336 L HA 0.168 4.508 4.340 -0.001 0.000 0.223 336 L C 1.454 178.425 176.870 0.167 0.000 1.140 336 L CA 0.467 55.390 54.840 0.139 0.000 0.842 336 L CB -0.562 41.542 42.059 0.075 0.000 0.953 336 L HN 0.801 nan 8.230 nan 0.000 0.452 337 E N 1.892 122.150 120.200 0.098 0.000 2.366 337 E HA 0.147 4.496 4.350 -0.001 0.000 0.266 337 E C 0.011 176.511 176.600 -0.167 0.000 1.015 337 E CA -0.339 56.058 56.400 -0.005 0.000 0.906 337 E CB 0.908 30.593 29.700 -0.026 0.000 0.979 337 E HN 0.198 nan 8.360 nan 0.000 0.443 338 A N 6.097 128.708 122.820 -0.349 0.000 2.457 338 A HA 0.201 4.521 4.320 -0.001 0.000 0.298 338 A C -0.534 176.750 177.584 -0.499 0.000 1.288 338 A CA -0.100 51.431 52.037 -0.844 0.000 0.956 338 A CB -0.270 18.470 19.000 -0.433 0.000 1.135 338 A HN 0.618 nan 8.150 nan 0.000 0.535 339 K N 2.594 122.647 120.400 -0.579 0.000 2.532 339 K HA 0.585 4.905 4.320 -0.001 0.000 0.265 339 K C -2.901 173.426 176.600 -0.454 0.000 0.948 339 K CA -1.699 54.285 56.287 -0.505 0.000 0.842 339 K CB 2.147 34.482 32.500 -0.274 0.000 1.392 339 K HN 0.125 nan 8.250 nan 0.000 0.436 340 P HA -0.089 nan 4.420 nan 0.000 0.221 340 P C 0.240 177.504 177.300 -0.059 0.000 1.155 340 P CA 0.462 63.357 63.100 -0.341 0.000 0.812 340 P CB 0.254 31.637 31.700 -0.528 0.000 0.801 341 L N 1.392 122.547 121.223 -0.113 0.000 2.278 341 L HA 0.233 4.572 4.340 -0.001 0.000 0.287 341 L C -0.295 176.567 176.870 -0.013 0.000 1.072 341 L CA -0.264 54.544 54.840 -0.054 0.000 0.819 341 L CB -0.144 41.867 42.059 -0.079 0.000 1.176 341 L HN -0.170 nan 8.230 nan 0.000 0.435 342 L N 5.961 127.186 121.223 0.003 0.000 2.313 342 L HA 0.439 4.779 4.340 -0.001 0.000 0.273 342 L C -0.168 176.673 176.870 -0.049 0.000 1.028 342 L CA -0.410 54.434 54.840 0.006 0.000 0.871 342 L CB 0.677 42.751 42.059 0.025 0.000 1.242 342 L HN 0.592 nan 8.230 nan 0.000 0.434 343 E N 4.405 124.575 120.200 -0.050 0.000 2.200 343 E HA 0.426 4.775 4.350 -0.001 0.000 0.283 343 E C -0.766 175.788 176.600 -0.077 0.000 1.015 343 E CA -0.515 55.839 56.400 -0.077 0.000 0.819 343 E CB 1.883 31.549 29.700 -0.056 0.000 1.081 343 E HN 0.465 nan 8.360 nan 0.000 0.397 344 L N 2.576 123.716 121.223 -0.137 0.000 2.312 344 L HA 0.348 4.687 4.340 -0.001 0.000 0.281 344 L C 1.047 177.941 176.870 0.039 0.000 1.070 344 L CA -0.505 54.275 54.840 -0.099 0.000 0.805 344 L CB 0.989 42.871 42.059 -0.296 0.000 1.174 344 L HN 0.638 nan 8.230 nan 0.000 0.434 345 G N 1.066 109.938 108.800 0.120 0.000 2.504 345 G HA2 0.148 4.108 3.960 -0.001 0.000 0.257 345 G HA3 0.148 4.108 3.960 -0.001 0.000 0.257 345 G C 0.419 175.452 174.900 0.223 0.000 1.451 345 G CA -0.240 44.942 45.100 0.136 0.000 1.059 345 G HN 0.655 nan 8.290 nan 0.000 0.550 346 E N -0.258 120.033 120.200 0.152 0.000 2.481 346 E HA 0.247 4.596 4.350 -0.001 0.000 0.198 346 E C 1.206 177.859 176.600 0.089 0.000 1.027 346 E CA -0.130 56.348 56.400 0.131 0.000 0.900 346 E CB 0.432 30.187 29.700 0.092 0.000 0.993 346 E HN 0.446 nan 8.360 nan 0.000 0.482 347 A N 1.578 124.457 122.820 0.098 0.000 2.498 347 A HA 0.423 4.743 4.320 -0.001 0.000 0.239 347 A C 0.622 178.238 177.584 0.054 0.000 1.068 347 A CA 0.236 52.315 52.037 0.071 0.000 0.766 347 A CB 0.248 19.293 19.000 0.075 0.000 1.003 347 A HN 0.171 nan 8.150 nan 0.000 0.497 348 A N 2.077 124.913 122.820 0.026 0.000 2.483 348 A HA 0.532 4.851 4.320 -0.001 0.000 0.238 348 A C 1.587 179.160 177.584 -0.017 0.000 1.070 348 A CA 0.839 52.876 52.037 -0.001 0.000 0.770 348 A CB -0.777 18.227 19.000 0.007 0.000 1.008 348 A HN 2.907 nan 8.150 nan 0.000 0.497 349 G N 0.087 108.849 108.800 -0.063 0.000 2.583 349 G HA2 -0.290 3.670 3.960 -0.001 0.000 0.292 349 G HA3 -0.290 3.670 3.960 -0.001 0.000 0.292 349 G C 0.859 175.631 174.900 -0.212 0.000 1.203 349 G CA 0.622 45.658 45.100 -0.107 0.000 0.987 349 G HN 1.155 nan 8.290 nan 0.000 0.554 350 L N 1.872 123.015 121.223 -0.132 0.000 2.313 350 L HA 0.323 4.662 4.340 -0.001 0.000 0.214 350 L C 2.403 179.313 176.870 0.067 0.000 1.119 350 L CA 1.187 55.953 54.840 -0.124 0.000 0.809 350 L CB -0.552 41.510 42.059 0.005 0.000 0.933 350 L HN 2.062 nan 8.230 nan 0.000 0.449 351 G N 0.976 109.814 108.800 0.062 0.000 2.160 351 G HA2 -0.262 3.698 3.960 -0.001 0.000 0.244 351 G HA3 -0.262 3.698 3.960 -0.001 0.000 0.244 351 G C 0.008 174.942 174.900 0.057 0.000 1.022 351 G CA -0.132 45.021 45.100 0.088 0.000 0.741 351 G HN 0.268 nan 8.290 nan 0.000 0.508 352 I N 0.149 120.738 120.570 0.032 0.000 2.460 352 I HA 0.597 4.767 4.170 -0.001 0.000 0.298 352 I C 1.153 177.200 176.117 -0.116 0.000 0.989 352 I CA -0.111 61.152 61.300 -0.061 0.000 1.173 352 I CB 1.723 39.652 38.000 -0.119 0.000 1.338 352 I HN 0.429 nan 8.210 nan 0.000 0.456 353 S N 0.000 115.586 115.700 -0.189 0.000 2.498 353 S HA 0.000 4.470 4.470 -0.001 0.000 0.327 353 S CA 0.000 58.102 58.200 -0.164 0.000 1.107 353 S CB 0.000 62.956 63.200 -0.406 0.000 0.593 353 S HN 0.000 nan 8.310 nan 0.000 0.517