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 3jx8_1_D DATA FIRST_RESID 24 DATA SEQUENCE KRIDGNGNPE TREIKISDYD EITFVGSADF EYEQSDKAPY LSVTIDENLF DATA SEQUENCE DYLVTEVEGG TLKIYPKSIK KGFNNNSYDL RPTVYKIKSN SKELKELNTV DATA SEQUENCE GSGSFIISKP TKVNRXEINX AGSGNVELRG PVKGYKLECN XAGSGNIIAK DATA SEQUENCE DIQLDNLSCS LASSGEIEVI GTVDRASFNV AGSGEIKAFD CQARKAECNI DATA SEQUENCE ASSGEISVYA TQILDANIVG SGEIHYKGDP EISKSIXGSG SINKVK 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 24 K HA 0.000 nan 4.320 nan 0.000 0.191 24 K C 0.000 176.653 176.600 0.088 0.000 0.988 24 K CA 0.000 56.314 56.287 0.045 0.000 0.838 24 K CB 0.000 32.477 32.500 -0.038 0.000 1.064 25 R N 2.366 122.880 120.500 0.023 0.000 2.254 25 R HA 0.348 4.688 4.340 0.000 0.000 0.318 25 R C -0.923 175.326 176.300 -0.085 0.000 1.031 25 R CA -0.367 55.721 56.100 -0.020 0.000 0.905 25 R CB 0.574 30.858 30.300 -0.026 0.000 1.050 25 R HN 0.125 nan 8.270 nan 0.000 0.456 26 I N 4.172 124.641 120.570 -0.168 0.000 2.418 26 I HA 0.256 4.426 4.170 0.000 0.000 0.287 26 I C -0.722 175.263 176.117 -0.221 0.000 1.008 26 I CA -0.860 60.257 61.300 -0.305 0.000 1.104 26 I CB 1.652 39.215 38.000 -0.728 0.000 1.264 26 I HN 0.575 nan 8.210 nan 0.000 0.438 27 D N 4.593 124.897 120.400 -0.160 0.000 2.256 27 D HA 0.343 4.983 4.640 0.000 0.000 0.250 27 D C 0.702 176.931 176.300 -0.117 0.000 1.093 27 D CA 0.068 54.000 54.000 -0.114 0.000 0.882 27 D CB 2.077 42.833 40.800 -0.074 0.000 1.185 27 D HN 0.689 nan 8.370 nan 0.000 0.437 28 G N 1.203 109.940 108.800 -0.106 0.000 2.432 28 G HA2 -0.041 3.919 3.960 0.000 0.000 0.239 28 G HA3 -0.041 3.919 3.960 0.000 0.000 0.239 28 G C 1.014 175.876 174.900 -0.062 0.000 1.291 28 G CA -0.428 44.614 45.100 -0.096 0.000 0.863 28 G HN 0.498 nan 8.290 nan 0.000 0.560 29 N N 0.704 119.375 118.700 -0.048 0.000 2.398 29 N HA 0.134 4.874 4.740 0.000 0.000 0.188 29 N C 1.504 177.003 175.510 -0.018 0.000 1.122 29 N CA 0.652 53.686 53.050 -0.027 0.000 0.866 29 N CB 0.250 38.728 38.487 -0.014 0.000 0.970 29 N HN 1.215 nan 8.380 nan 0.000 0.462 30 G N -0.183 108.604 108.800 -0.022 0.000 2.176 30 G HA2 -0.262 3.698 3.960 0.000 0.000 0.253 30 G HA3 -0.262 3.698 3.960 0.000 0.000 0.253 30 G C -0.585 174.313 174.900 -0.003 0.000 0.979 30 G CA -0.009 45.084 45.100 -0.012 0.000 0.641 30 G HN 0.464 nan 8.290 nan 0.000 0.530 31 N N 1.878 120.577 118.700 -0.001 0.000 2.707 31 N HA 0.436 5.176 4.740 0.000 0.000 0.235 31 N C -2.798 172.725 175.510 0.021 0.000 1.028 31 N CA -1.250 51.807 53.050 0.012 0.000 0.906 31 N CB 1.929 40.426 38.487 0.016 0.000 1.131 31 N HN 0.212 nan 8.380 nan 0.000 0.509 32 P HA 0.139 nan 4.420 nan 0.000 0.276 32 P C -0.426 176.917 177.300 0.071 0.000 1.230 32 P CA 0.008 63.128 63.100 0.033 0.000 0.776 32 P CB 1.394 33.110 31.700 0.027 0.000 0.888 33 E N 1.324 121.604 120.200 0.133 0.000 2.248 33 E HA 0.405 4.755 4.350 0.000 0.000 0.267 33 E C -1.140 175.611 176.600 0.251 0.000 0.877 33 E CA -0.622 55.888 56.400 0.184 0.000 0.759 33 E CB 1.382 31.228 29.700 0.243 0.000 1.182 33 E HN 0.216 nan 8.360 nan 0.000 0.418 34 T N 3.983 118.626 114.554 0.149 0.000 2.794 34 T HA 0.472 4.822 4.350 0.000 0.000 0.280 34 T C -0.488 174.239 174.700 0.045 0.000 0.987 34 T CA -0.588 61.593 62.100 0.135 0.000 0.993 34 T CB 0.769 69.686 68.868 0.082 0.000 0.939 34 T HN 0.336 nan 8.240 nan 0.000 0.449 35 R N 2.324 122.837 120.500 0.022 0.000 2.480 35 R HA 0.330 4.670 4.340 0.000 0.000 0.306 35 R C -0.511 175.735 176.300 -0.090 0.000 0.958 35 R CA -0.737 55.286 56.100 -0.128 0.000 0.861 35 R CB 2.053 32.126 30.300 -0.379 0.000 1.171 35 R HN 0.624 nan 8.270 nan 0.000 0.445 36 E N 3.316 123.455 120.200 -0.103 0.000 2.229 36 E HA 0.229 4.579 4.350 0.000 0.000 0.283 36 E C -0.389 176.115 176.600 -0.160 0.000 1.030 36 E CA -0.123 56.180 56.400 -0.162 0.000 0.836 36 E CB 1.297 30.946 29.700 -0.085 0.000 1.068 36 E HN 0.327 nan 8.360 nan 0.000 0.401 37 I N 2.164 122.619 120.570 -0.192 0.000 2.378 37 I HA 0.090 4.260 4.170 0.000 0.000 0.291 37 I C 0.061 176.115 176.117 -0.105 0.000 0.992 37 I CA -0.753 60.470 61.300 -0.129 0.000 1.154 37 I CB 1.710 39.648 38.000 -0.103 0.000 1.315 37 I HN 0.127 nan 8.210 nan 0.000 0.448 38 K N 7.874 128.238 120.400 -0.059 0.000 2.379 38 K HA 0.532 4.852 4.320 0.000 0.000 0.284 38 K C -0.713 175.889 176.600 0.002 0.000 1.044 38 K CA -0.054 56.220 56.287 -0.021 0.000 0.974 38 K CB -0.028 32.467 32.500 -0.010 0.000 0.962 38 K HN 0.588 nan 8.250 nan 0.000 0.474 39 I N 0.029 120.620 120.570 0.035 0.000 2.894 39 I HA 0.581 4.751 4.170 0.000 0.000 0.302 39 I C -0.053 176.126 176.117 0.104 0.000 1.188 39 I CA -0.897 60.449 61.300 0.077 0.000 1.014 39 I CB 2.546 40.616 38.000 0.118 0.000 1.242 39 I HN 0.496 nan 8.210 nan 0.000 0.430 40 S N 1.563 117.334 115.700 0.117 0.000 2.655 40 S HA 0.191 4.661 4.470 0.000 0.000 0.265 40 S C -0.427 174.280 174.600 0.179 0.000 1.240 40 S CA -0.361 57.911 58.200 0.120 0.000 0.986 40 S CB 0.758 64.019 63.200 0.102 0.000 0.985 40 S HN 0.812 nan 8.310 nan 0.000 0.562 41 D N 0.099 120.571 120.400 0.119 0.000 2.382 41 D HA 0.329 4.969 4.640 0.000 0.000 0.240 41 D C -0.873 175.527 176.300 0.166 0.000 1.146 41 D CA 0.255 54.297 54.000 0.071 0.000 0.897 41 D CB 0.252 41.058 40.800 0.010 0.000 1.197 41 D HN 0.463 nan 8.370 nan 0.000 0.432 42 Y N -0.603 119.761 120.300 0.106 0.000 2.562 42 Y HA 0.420 4.970 4.550 0.000 0.000 0.345 42 Y C -0.591 175.367 175.900 0.097 0.000 1.045 42 Y CA -1.051 57.107 58.100 0.097 0.000 1.028 42 Y CB 1.259 39.785 38.460 0.109 0.000 1.297 42 Y HN 0.249 nan 8.280 nan 0.000 0.463 43 D N -0.753 119.782 120.400 0.225 0.000 2.503 43 D HA 0.182 4.822 4.640 0.000 0.000 0.218 43 D C -0.354 176.039 176.300 0.156 0.000 1.183 43 D CA 0.040 54.121 54.000 0.135 0.000 0.827 43 D CB 0.696 41.541 40.800 0.076 0.000 1.034 43 D HN 0.742 nan 8.370 nan 0.000 0.510 44 E N 0.159 120.505 120.200 0.242 0.000 2.343 44 E HA 0.528 4.878 4.350 0.000 0.000 0.278 44 E C -1.544 175.112 176.600 0.094 0.000 0.910 44 E CA -0.795 55.677 56.400 0.121 0.000 0.757 44 E CB 1.959 31.703 29.700 0.074 0.000 1.218 44 E HN -0.002 nan 8.360 nan 0.000 0.435 45 I N 2.464 123.026 120.570 -0.013 0.000 2.498 45 I HA 0.317 4.487 4.170 0.000 0.000 0.290 45 I C -0.695 175.415 176.117 -0.012 0.000 1.032 45 I CA -0.721 60.547 61.300 -0.052 0.000 1.073 45 I CB 2.418 40.342 38.000 -0.127 0.000 1.251 45 I HN 0.428 nan 8.210 nan 0.000 0.426 46 T N 6.192 120.792 114.554 0.077 0.000 2.788 46 T HA 0.418 4.768 4.350 0.000 0.000 0.296 46 T C -0.957 173.922 174.700 0.299 0.000 1.009 46 T CA -0.263 61.914 62.100 0.129 0.000 0.949 46 T CB 0.445 69.391 68.868 0.130 0.000 0.946 46 T HN 0.273 nan 8.240 nan 0.000 0.453 47 F N 5.001 125.007 119.950 0.092 0.000 2.499 47 F HA 0.676 5.203 4.527 0.000 0.000 0.333 47 F C -1.365 174.527 175.800 0.153 0.000 1.138 47 F CA -1.434 56.680 58.000 0.190 0.000 0.945 47 F CB 1.039 40.178 39.000 0.232 0.000 1.181 47 F HN 0.243 nan 8.300 nan 0.000 0.435 48 V N 6.031 125.853 119.914 -0.152 0.000 2.444 48 V HA 0.964 5.084 4.120 0.000 0.000 0.294 48 V C 0.103 175.995 176.094 -0.337 0.000 1.022 48 V CA -0.012 62.121 62.300 -0.278 0.000 0.850 48 V CB 0.800 32.630 31.823 0.012 0.000 0.992 48 V HN 1.226 nan 8.190 nan 0.000 0.426 49 G N 3.399 111.908 108.800 -0.485 0.000 2.369 49 G HA2 0.211 4.171 3.960 0.000 0.000 0.295 49 G HA3 0.211 4.171 3.960 0.000 0.000 0.295 49 G C 0.116 174.937 174.900 -0.132 0.000 1.298 49 G CA -0.001 45.014 45.100 -0.142 0.000 0.940 49 G HN 1.061 nan 8.290 nan 0.000 0.536 50 S N -0.699 115.079 115.700 0.131 0.000 2.556 50 S HA 0.613 5.083 4.470 0.000 0.000 0.216 50 S C 1.214 175.888 174.600 0.123 0.000 0.970 50 S CA 1.194 59.475 58.200 0.135 0.000 0.912 50 S CB 0.256 63.558 63.200 0.170 0.000 0.790 50 S HN 2.106 nan 8.310 nan 0.000 0.504 51 A N 1.797 124.595 122.820 -0.036 0.000 2.466 51 A HA 0.344 4.664 4.320 0.000 0.000 0.238 51 A C -0.160 177.419 177.584 -0.009 0.000 1.074 51 A CA -0.261 51.539 52.037 -0.396 0.000 0.774 51 A CB -0.017 18.259 19.000 -1.207 0.000 1.015 51 A HN 0.353 nan 8.150 nan 0.000 0.498 52 D N 0.987 121.355 120.400 -0.054 0.000 2.336 52 D HA 0.336 4.976 4.640 0.000 0.000 0.249 52 D C -1.110 175.153 176.300 -0.061 0.000 1.213 52 D CA 0.678 54.677 54.000 -0.000 0.000 0.870 52 D CB 0.433 41.235 40.800 0.004 0.000 1.076 52 D HN 0.292 nan 8.370 nan 0.000 0.483 53 F N 2.284 122.085 119.950 -0.249 0.000 2.402 53 F HA 0.259 4.786 4.527 -0.000 0.000 0.355 53 F C 0.064 175.598 175.800 -0.444 0.000 1.123 53 F CA -1.149 56.599 58.000 -0.419 0.000 1.021 53 F CB 1.019 39.629 39.000 -0.650 0.000 1.160 53 F HN 0.117 nan 8.300 nan 0.000 0.451 54 E N 5.963 126.216 120.200 0.089 0.000 2.134 54 E HA 0.198 4.548 4.350 0.000 0.000 0.278 54 E C -1.764 174.902 176.600 0.109 0.000 0.959 54 E CA -0.626 55.771 56.400 -0.005 0.000 0.783 54 E CB 1.896 31.586 29.700 -0.016 0.000 1.095 54 E HN 0.598 nan 8.360 nan 0.000 0.399 55 Y N 2.503 122.682 120.300 -0.201 0.000 2.485 55 Y HA 0.361 4.911 4.550 0.000 0.000 0.345 55 Y C -0.899 174.996 175.900 -0.008 0.000 0.998 55 Y CA -0.632 57.437 58.100 -0.053 0.000 1.059 55 Y CB 1.422 39.770 38.460 -0.187 0.000 1.234 55 Y HN 0.361 nan 8.280 nan 0.000 0.461 56 E N 3.684 123.316 120.200 -0.947 0.000 2.383 56 E HA 0.231 4.581 4.350 0.000 0.000 0.275 56 E C -1.494 174.538 176.600 -0.946 0.000 0.918 56 E CA -0.995 54.992 56.400 -0.687 0.000 0.764 56 E CB 2.200 31.719 29.700 -0.302 0.000 1.252 56 E HN 0.728 nan 8.360 nan 0.000 0.449 57 Q N 0.690 120.286 119.800 -0.340 0.000 2.327 57 Q HA 0.494 4.834 4.340 0.000 0.000 0.254 57 Q C -0.319 175.608 176.000 -0.122 0.000 0.952 57 Q CA -0.031 55.701 55.803 -0.119 0.000 0.884 57 Q CB 1.348 30.121 28.738 0.059 0.000 1.224 57 Q HN 0.358 nan 8.270 nan 0.000 0.422 58 S N 0.728 116.371 115.700 -0.094 0.000 2.543 58 S HA 0.150 4.620 4.470 0.000 0.000 0.274 58 S C -0.820 173.751 174.600 -0.049 0.000 1.149 58 S CA -0.707 57.448 58.200 -0.075 0.000 0.866 58 S CB 1.226 64.368 63.200 -0.097 0.000 1.111 58 S HN 0.587 nan 8.310 nan 0.000 0.457 59 D N 1.933 122.311 120.400 -0.036 0.000 2.355 59 D HA 0.125 4.765 4.640 0.000 0.000 0.218 59 D C 0.503 176.788 176.300 -0.024 0.000 1.004 59 D CA 0.569 54.554 54.000 -0.025 0.000 0.880 59 D CB 0.231 41.020 40.800 -0.019 0.000 0.911 59 D HN 0.448 nan 8.370 nan 0.000 0.528 60 K N 0.705 121.086 120.400 -0.031 0.000 2.143 60 K HA 0.356 4.676 4.320 0.000 0.000 0.239 60 K C 0.421 177.018 176.600 -0.006 0.000 1.048 60 K CA -0.381 55.892 56.287 -0.025 0.000 0.867 60 K CB 0.505 32.979 32.500 -0.043 0.000 1.088 60 K HN -0.098 nan 8.250 nan 0.000 0.510 61 A N 2.277 125.103 122.820 0.010 0.000 2.531 61 A HA 0.148 4.468 4.320 0.000 0.000 0.236 61 A C -2.067 175.559 177.584 0.070 0.000 1.062 61 A CA -0.966 51.094 52.037 0.039 0.000 0.760 61 A CB -0.642 18.390 19.000 0.052 0.000 0.995 61 A HN 0.360 nan 8.150 nan 0.000 0.501 62 P HA 0.221 nan 4.420 nan 0.000 0.268 62 P C -1.057 176.374 177.300 0.219 0.000 1.205 62 P CA 0.591 63.761 63.100 0.118 0.000 0.771 62 P CB 0.236 31.996 31.700 0.100 0.000 0.858 63 Y N 2.995 123.355 120.300 0.100 0.000 2.504 63 Y HA 0.608 5.158 4.550 0.000 0.000 0.344 63 Y C -1.943 174.031 175.900 0.123 0.000 1.023 63 Y CA -1.288 56.863 58.100 0.084 0.000 1.020 63 Y CB 1.753 40.234 38.460 0.036 0.000 1.282 63 Y HN 0.290 nan 8.280 nan 0.000 0.454 64 L N 4.705 125.560 121.223 -0.612 0.000 2.470 64 L HA 0.702 5.042 4.340 0.000 0.000 0.268 64 L C -1.632 174.844 176.870 -0.658 0.000 0.964 64 L CA -0.137 54.442 54.840 -0.435 0.000 0.839 64 L CB 2.070 44.029 42.059 -0.166 0.000 1.276 64 L HN 0.571 nan 8.230 nan 0.000 0.403 65 S N 3.842 119.283 115.700 -0.432 0.000 2.557 65 S HA 0.905 5.375 4.470 0.000 0.000 0.291 65 S C -1.482 173.058 174.600 -0.100 0.000 1.116 65 S CA -0.421 57.642 58.200 -0.229 0.000 0.992 65 S CB 1.397 64.560 63.200 -0.061 0.000 1.028 65 S HN 0.472 nan 8.310 nan 0.000 0.484 66 V N 4.261 124.180 119.914 0.008 0.000 2.588 66 V HA 0.579 4.699 4.120 0.000 0.000 0.304 66 V C -0.326 175.894 176.094 0.210 0.000 1.042 66 V CA -0.597 61.764 62.300 0.102 0.000 0.877 66 V CB 2.072 34.013 31.823 0.197 0.000 0.996 66 V HN 0.920 nan 8.190 nan 0.000 0.425 67 T N 6.368 121.009 114.554 0.144 0.000 2.786 67 T HA 0.786 5.136 4.350 0.000 0.000 0.283 67 T C -0.593 174.130 174.700 0.038 0.000 0.992 67 T CA -0.184 61.993 62.100 0.129 0.000 0.954 67 T CB 1.138 70.061 68.868 0.093 0.000 0.934 67 T HN 0.582 nan 8.240 nan 0.000 0.440 68 I N 1.447 121.940 120.570 -0.128 0.000 3.021 68 I HA 0.294 4.464 4.170 0.000 0.000 0.305 68 I C -1.310 174.651 176.117 -0.261 0.000 1.434 68 I CA -1.091 60.016 61.300 -0.320 0.000 0.969 68 I CB 2.304 39.848 38.000 -0.761 0.000 1.328 68 I HN 0.473 nan 8.210 nan 0.000 0.486 69 D N 3.953 124.223 120.400 -0.216 0.000 2.583 69 D HA -0.048 4.592 4.640 0.000 0.000 0.232 69 D C 1.067 177.305 176.300 -0.102 0.000 1.128 69 D CA 0.515 54.445 54.000 -0.118 0.000 0.859 69 D CB 0.694 41.428 40.800 -0.111 0.000 1.169 69 D HN 0.562 nan 8.370 nan 0.000 0.481 70 E N 2.635 122.855 120.200 0.034 0.000 2.130 70 E HA -0.379 3.971 4.350 0.000 0.000 0.196 70 E C 1.176 177.861 176.600 0.143 0.000 0.998 70 E CA 1.159 57.658 56.400 0.166 0.000 0.806 70 E CB -0.322 29.450 29.700 0.120 0.000 0.738 70 E HN 0.536 nan 8.360 nan 0.000 0.459 71 N N 1.523 120.255 118.700 0.053 0.000 2.512 71 N HA -0.121 4.619 4.740 0.000 0.000 0.183 71 N C 1.707 177.277 175.510 0.100 0.000 1.073 71 N CA 0.771 53.863 53.050 0.071 0.000 0.911 71 N CB -0.243 38.269 38.487 0.042 0.000 0.964 71 N HN 0.356 nan 8.380 nan 0.000 0.447 72 L N -1.111 120.098 121.223 -0.024 0.000 2.477 72 L HA 0.192 4.532 4.340 0.000 0.000 0.220 72 L C 1.510 178.339 176.870 -0.069 0.000 1.106 72 L CA 0.003 54.807 54.840 -0.060 0.000 0.851 72 L CB -0.319 41.578 42.059 -0.270 0.000 0.994 72 L HN -0.152 nan 8.230 nan 0.000 0.462 73 F N 1.076 121.002 119.950 -0.040 0.000 2.120 73 F HA -0.293 4.234 4.527 0.000 0.000 0.300 73 F C 2.245 177.988 175.800 -0.095 0.000 1.095 73 F CA 1.526 59.485 58.000 -0.068 0.000 1.249 73 F CB -0.495 38.464 39.000 -0.070 0.000 0.995 73 F HN 0.161 nan 8.300 nan 0.000 0.480 74 D N -1.374 119.050 120.400 0.039 0.000 2.265 74 D HA -0.198 4.442 4.640 0.000 0.000 0.208 74 D C 1.338 177.355 176.300 -0.471 0.000 0.977 74 D CA 1.321 55.178 54.000 -0.239 0.000 0.871 74 D CB -0.301 40.256 40.800 -0.406 0.000 0.925 74 D HN 0.379 nan 8.370 nan 0.000 0.485 75 Y N -0.602 119.600 120.300 -0.163 0.000 2.485 75 Y HA 0.266 4.816 4.550 0.000 0.000 0.260 75 Y C 0.312 176.157 175.900 -0.092 0.000 1.173 75 Y CA -0.492 57.466 58.100 -0.236 0.000 1.252 75 Y CB 0.549 38.755 38.460 -0.424 0.000 1.123 75 Y HN -0.160 nan 8.280 nan 0.000 0.524 76 L N 0.073 121.308 121.223 0.020 0.000 2.346 76 L HA 0.602 4.942 4.340 0.000 0.000 0.276 76 L C -0.684 176.150 176.870 -0.061 0.000 1.006 76 L CA -1.138 53.700 54.840 -0.004 0.000 0.817 76 L CB 1.796 43.840 42.059 -0.026 0.000 1.272 76 L HN -0.264 nan 8.230 nan 0.000 0.421 77 V N 2.537 122.325 119.914 -0.209 0.000 2.439 77 V HA 0.637 4.757 4.120 0.000 0.000 0.282 77 V C -0.108 175.831 176.094 -0.259 0.000 1.039 77 V CA -0.287 61.819 62.300 -0.324 0.000 0.913 77 V CB 1.495 32.870 31.823 -0.746 0.000 0.983 77 V HN 0.881 nan 8.190 nan 0.000 0.460 78 T N 1.669 116.149 114.554 -0.124 0.000 3.176 78 T HA 0.666 5.016 4.350 0.000 0.000 0.337 78 T C -0.853 173.820 174.700 -0.046 0.000 0.957 78 T CA -0.700 61.366 62.100 -0.057 0.000 1.092 78 T CB 0.755 69.633 68.868 0.016 0.000 1.018 78 T HN 0.898 nan 8.240 nan 0.000 0.473 79 E N 1.063 121.237 120.200 -0.043 0.000 2.429 79 E HA 0.612 4.962 4.350 0.000 0.000 0.280 79 E C -1.925 174.673 176.600 -0.003 0.000 1.068 79 E CA -1.213 55.176 56.400 -0.018 0.000 0.837 79 E CB 1.604 31.298 29.700 -0.010 0.000 1.357 79 E HN 0.256 nan 8.360 nan 0.000 0.455 80 V N 0.864 120.790 119.914 0.021 0.000 2.435 80 V HA 0.520 4.640 4.120 0.000 0.000 0.290 80 V C -0.406 175.725 176.094 0.062 0.000 1.030 80 V CA -0.253 62.076 62.300 0.048 0.000 0.881 80 V CB 1.230 33.118 31.823 0.108 0.000 0.983 80 V HN 0.725 nan 8.190 nan 0.000 0.445 81 E N 3.444 123.687 120.200 0.071 0.000 2.311 81 E HA 0.476 4.827 4.350 0.000 0.000 0.281 81 E C 0.311 176.955 176.600 0.074 0.000 0.905 81 E CA -0.009 56.432 56.400 0.069 0.000 0.778 81 E CB 1.767 31.507 29.700 0.066 0.000 1.240 81 E HN 1.013 nan 8.360 nan 0.000 0.410 82 G N 2.789 111.630 108.800 0.068 0.000 2.283 82 G HA2 -0.226 3.734 3.960 0.000 0.000 0.280 82 G HA3 -0.226 3.734 3.960 0.000 0.000 0.280 82 G C 0.934 175.882 174.900 0.081 0.000 1.029 82 G CA 0.782 45.921 45.100 0.065 0.000 0.840 82 G HN 1.682 nan 8.290 nan 0.000 0.505 83 G N -2.280 106.582 108.800 0.104 0.000 2.179 83 G HA2 -0.035 3.925 3.960 0.000 0.000 0.257 83 G HA3 -0.035 3.925 3.960 0.000 0.000 0.257 83 G C 0.270 175.279 174.900 0.182 0.000 1.010 83 G CA 1.053 46.239 45.100 0.145 0.000 0.736 83 G HN 1.720 nan 8.290 nan 0.000 0.513 84 T N 0.424 115.060 114.554 0.136 0.000 2.809 84 T HA 0.520 4.870 4.350 0.000 0.000 0.284 84 T C -0.135 174.575 174.700 0.018 0.000 0.992 84 T CA -0.559 61.600 62.100 0.098 0.000 0.957 84 T CB 2.057 70.970 68.868 0.075 0.000 0.942 84 T HN 0.618 nan 8.240 nan 0.000 0.439 85 L N 4.161 125.281 121.223 -0.171 0.000 2.360 85 L HA 0.437 4.777 4.340 0.000 0.000 0.276 85 L C -0.350 176.490 176.870 -0.050 0.000 1.121 85 L CA 0.354 55.013 54.840 -0.302 0.000 0.845 85 L CB -0.084 41.433 42.059 -0.904 0.000 1.143 85 L HN 0.495 nan 8.230 nan 0.000 0.452 86 K N 7.166 127.589 120.400 0.038 0.000 2.502 86 K HA 0.566 4.886 4.320 0.000 0.000 0.254 86 K C -1.279 175.384 176.600 0.106 0.000 0.947 86 K CA -0.347 56.049 56.287 0.183 0.000 0.834 86 K CB 1.664 34.331 32.500 0.278 0.000 1.112 86 K HN 0.553 nan 8.250 nan 0.000 0.427 87 I N 4.720 125.435 120.570 0.242 0.000 2.468 87 I HA 0.400 4.570 4.170 0.000 0.000 0.285 87 I C -1.240 175.083 176.117 0.343 0.000 1.039 87 I CA -0.942 60.472 61.300 0.190 0.000 1.074 87 I CB 0.940 39.114 38.000 0.291 0.000 1.228 87 I HN 0.620 nan 8.210 nan 0.000 0.436 88 Y N 4.459 124.887 120.300 0.214 0.000 2.702 88 Y HA 0.629 5.178 4.550 -0.000 0.000 0.336 88 Y C -3.313 172.676 175.900 0.149 0.000 1.203 88 Y CA -3.070 55.130 58.100 0.167 0.000 1.072 88 Y CB 0.445 38.970 38.460 0.108 0.000 1.327 88 Y HN 0.179 nan 8.280 nan 0.000 0.456 89 P HA 0.226 nan 4.420 nan 0.000 0.275 89 P C -0.897 176.632 177.300 0.382 0.000 1.228 89 P CA -0.350 62.919 63.100 0.282 0.000 0.786 89 P CB 0.807 32.660 31.700 0.256 0.000 0.927 90 K N 0.915 121.524 120.400 0.349 0.000 2.276 90 K HA 0.217 4.537 4.320 0.000 0.000 0.259 90 K C 0.416 177.216 176.600 0.333 0.000 1.001 90 K CA -0.155 56.349 56.287 0.361 0.000 0.927 90 K CB 0.102 32.796 32.500 0.323 0.000 0.969 90 K HN 0.420 nan 8.250 nan 0.000 0.490 91 S N 1.389 117.214 115.700 0.208 0.000 2.568 91 S HA 0.049 4.519 4.470 0.000 0.000 0.282 91 S C 0.630 175.177 174.600 -0.088 0.000 1.338 91 S CA -0.448 57.777 58.200 0.042 0.000 1.045 91 S CB 0.164 63.394 63.200 0.049 0.000 0.873 91 S HN 0.314 nan 8.310 nan 0.000 0.516 92 I N 2.415 122.763 120.570 -0.369 0.000 2.668 92 I HA 0.007 4.177 4.170 0.000 0.000 0.285 92 I C 0.902 176.897 176.117 -0.203 0.000 1.168 92 I CA 0.069 61.001 61.300 -0.614 0.000 1.424 92 I CB 0.254 37.914 38.000 -0.567 0.000 1.377 92 I HN 0.552 nan 8.210 nan 0.000 0.560 93 K N 7.594 127.996 120.400 0.004 0.000 2.466 93 K HA -0.094 4.226 4.320 0.000 0.000 0.278 93 K C 0.244 176.808 176.600 -0.059 0.000 1.048 93 K CA 0.197 56.515 56.287 0.051 0.000 1.088 93 K CB 0.235 32.816 32.500 0.135 0.000 0.884 93 K HN 0.450 nan 8.250 nan 0.000 0.478 94 K N 1.524 121.880 120.400 -0.073 0.000 3.281 94 K HA -0.167 4.153 4.320 0.000 0.000 0.295 94 K C 0.519 176.740 176.600 -0.633 0.000 1.233 94 K CA 1.121 57.301 56.287 -0.179 0.000 0.866 94 K CB -2.015 30.431 32.500 -0.091 0.000 1.265 94 K HN 0.904 nan 8.250 nan 0.000 0.482 95 G N -0.332 108.152 108.800 -0.527 0.000 3.088 95 G HA2 0.279 4.239 3.960 0.000 0.000 0.217 95 G HA3 0.279 4.239 3.960 0.000 0.000 0.217 95 G C 0.342 174.923 174.900 -0.532 0.000 1.159 95 G CA -0.051 44.648 45.100 -0.667 0.000 0.760 95 G HN 0.209 nan 8.290 nan 0.000 0.550 96 F N -0.213 119.727 119.950 -0.016 0.000 3.018 96 F HA -0.218 4.309 4.527 -0.000 0.000 0.287 96 F C 0.858 176.651 175.800 -0.013 0.000 0.813 96 F CA 0.054 58.048 58.000 -0.010 0.000 1.209 96 F CB -2.751 36.242 39.000 -0.010 0.000 1.321 96 F HN 0.345 nan 8.300 nan 0.000 0.477 97 N N -1.311 117.447 118.700 0.096 0.000 2.708 97 N HA -0.239 4.501 4.740 0.000 0.000 0.251 97 N C 0.754 176.280 175.510 0.027 0.000 1.123 97 N CA 1.171 54.249 53.050 0.047 0.000 0.739 97 N CB -1.179 37.343 38.487 0.058 0.000 1.113 97 N HN 0.580 nan 8.380 nan 0.000 0.561 98 N N 0.650 119.363 118.700 0.021 0.000 2.457 98 N HA -0.026 4.714 4.740 0.000 0.000 0.180 98 N C 0.123 175.612 175.510 -0.036 0.000 1.050 98 N CA 0.810 53.864 53.050 0.006 0.000 0.906 98 N CB 0.140 38.642 38.487 0.025 0.000 0.968 98 N HN 0.727 nan 8.380 nan 0.000 0.445 99 N N -1.861 116.797 118.700 -0.069 0.000 3.046 99 N HA 0.314 5.054 4.740 0.000 0.000 0.243 99 N C -1.366 174.072 175.510 -0.120 0.000 1.452 99 N CA -0.826 52.171 53.050 -0.088 0.000 0.882 99 N CB 0.942 39.367 38.487 -0.105 0.000 1.425 99 N HN -0.095 nan 8.380 nan 0.000 0.517 100 S N -1.768 113.869 115.700 -0.105 0.000 2.671 100 S HA 0.624 5.094 4.470 0.000 0.000 0.299 100 S C -1.126 173.400 174.600 -0.122 0.000 1.116 100 S CA -0.820 57.323 58.200 -0.096 0.000 0.912 100 S CB 0.653 63.874 63.200 0.035 0.000 1.130 100 S HN 0.445 nan 8.310 nan 0.000 0.501 101 Y N 1.099 121.431 120.300 0.054 0.000 2.497 101 Y HA 0.279 4.829 4.550 -0.000 0.000 0.334 101 Y C 0.763 176.658 175.900 -0.008 0.000 1.199 101 Y CA 0.387 58.499 58.100 0.020 0.000 1.425 101 Y CB 0.368 38.858 38.460 0.051 0.000 1.291 101 Y HN 0.720 nan 8.280 nan 0.000 0.562 102 D N 3.838 124.309 120.400 0.118 0.000 2.443 102 D HA 0.250 4.890 4.640 0.000 0.000 0.221 102 D C -1.181 175.121 176.300 0.003 0.000 1.097 102 D CA -0.228 53.799 54.000 0.045 0.000 0.865 102 D CB -0.019 40.789 40.800 0.014 0.000 1.034 102 D HN 0.423 nan 8.370 nan 0.000 0.511 103 L N 4.009 125.229 121.223 -0.005 0.000 2.292 103 L HA 0.492 4.832 4.340 0.000 0.000 0.284 103 L C 0.743 177.580 176.870 -0.055 0.000 1.065 103 L CA -0.801 53.994 54.840 -0.075 0.000 0.806 103 L CB 1.142 43.145 42.059 -0.094 0.000 1.175 103 L HN 0.091 nan 8.230 nan 0.000 0.431 104 R N 3.329 123.779 120.500 -0.083 0.000 2.664 104 R HA 0.335 4.675 4.340 0.000 0.000 0.281 104 R C -2.545 173.716 176.300 -0.066 0.000 1.383 104 R CA -1.898 54.171 56.100 -0.051 0.000 1.563 104 R CB 0.522 30.795 30.300 -0.045 0.000 1.131 104 R HN 0.335 nan 8.270 nan 0.000 0.599 105 P HA 0.063 nan 4.420 nan 0.000 0.272 105 P C 0.761 178.047 177.300 -0.024 0.000 1.230 105 P CA -0.014 63.037 63.100 -0.083 0.000 0.788 105 P CB 0.882 32.514 31.700 -0.113 0.000 0.949 106 T N -2.008 112.530 114.554 -0.027 0.000 3.057 106 T HA 0.204 4.554 4.350 0.000 0.000 0.254 106 T C 0.549 175.260 174.700 0.019 0.000 1.094 106 T CA 0.223 62.322 62.100 -0.002 0.000 1.088 106 T CB -0.141 68.722 68.868 -0.009 0.000 0.934 106 T HN 0.240 nan 8.240 nan 0.000 0.497 107 V N 0.940 120.868 119.914 0.023 0.000 2.891 107 V HA 0.591 4.711 4.120 0.000 0.000 0.304 107 V C -1.946 174.220 176.094 0.119 0.000 1.171 107 V CA -1.207 61.129 62.300 0.060 0.000 0.943 107 V CB 2.137 33.983 31.823 0.038 0.000 1.037 107 V HN 0.281 nan 8.190 nan 0.000 0.427 108 Y N 3.704 123.992 120.300 -0.019 0.000 2.274 108 Y HA 0.574 5.124 4.550 -0.000 0.000 0.323 108 Y C -0.981 174.912 175.900 -0.012 0.000 1.171 108 Y CA -1.457 56.627 58.100 -0.028 0.000 1.163 108 Y CB 1.595 40.051 38.460 -0.006 0.000 1.183 108 Y HN 0.725 nan 8.280 nan 0.000 0.424 109 K N 6.686 127.172 120.400 0.144 0.000 2.464 109 K HA 0.760 5.080 4.320 0.000 0.000 0.253 109 K C -1.426 175.108 176.600 -0.109 0.000 0.933 109 K CA -0.863 55.401 56.287 -0.038 0.000 0.801 109 K CB 3.004 35.506 32.500 0.004 0.000 1.271 109 K HN 0.512 nan 8.250 nan 0.000 0.430 110 I N 1.037 121.434 120.570 -0.287 0.000 2.582 110 I HA 0.317 4.487 4.170 0.000 0.000 0.292 110 I C -0.967 174.917 176.117 -0.387 0.000 1.066 110 I CA -0.902 60.117 61.300 -0.469 0.000 1.053 110 I CB 2.275 39.641 38.000 -1.057 0.000 1.241 110 I HN 0.248 nan 8.210 nan 0.000 0.421 111 K N 3.728 123.983 120.400 -0.243 0.000 2.471 111 K HA 0.789 5.109 4.320 0.000 0.000 0.252 111 K C -1.416 175.214 176.600 0.050 0.000 0.938 111 K CA -0.415 55.848 56.287 -0.039 0.000 0.796 111 K CB 2.103 34.655 32.500 0.087 0.000 1.161 111 K HN 0.760 nan 8.250 nan 0.000 0.425 112 S N 2.493 118.312 115.700 0.199 0.000 2.547 112 S HA 0.589 5.059 4.470 0.000 0.000 0.270 112 S C -1.892 172.894 174.600 0.310 0.000 1.150 112 S CA -0.755 57.648 58.200 0.339 0.000 0.850 112 S CB 0.895 64.354 63.200 0.431 0.000 1.118 112 S HN 0.973 nan 8.310 nan 0.000 0.461 113 N N 0.511 119.377 118.700 0.276 0.000 2.416 113 N HA 0.694 5.434 4.740 0.000 0.000 0.276 113 N C -1.291 174.237 175.510 0.030 0.000 1.261 113 N CA -0.632 52.409 53.050 -0.015 0.000 0.790 113 N CB 1.923 40.339 38.487 -0.118 0.000 1.554 113 N HN 0.686 nan 8.380 nan 0.000 0.481 114 S N -0.340 115.283 115.700 -0.129 0.000 2.671 114 S HA 0.408 4.878 4.470 0.000 0.000 0.277 114 S C 0.408 174.935 174.600 -0.121 0.000 1.165 114 S CA -0.727 57.294 58.200 -0.297 0.000 0.822 114 S CB 2.149 64.780 63.200 -0.949 0.000 1.150 114 S HN 0.433 nan 8.310 nan 0.000 0.479 115 K N 0.585 120.921 120.400 -0.106 0.000 2.097 115 K HA 0.191 4.511 4.320 0.000 0.000 0.205 115 K C 0.558 177.164 176.600 0.011 0.000 1.050 115 K CA 1.332 57.596 56.287 -0.038 0.000 0.938 115 K CB -0.447 32.036 32.500 -0.028 0.000 0.718 115 K HN 0.818 nan 8.250 nan 0.000 0.442 116 E N -0.217 120.001 120.200 0.029 0.000 2.352 116 E HA 0.234 4.584 4.350 0.000 0.000 0.280 116 E C -1.823 174.838 176.600 0.102 0.000 0.930 116 E CA -0.561 55.886 56.400 0.078 0.000 0.765 116 E CB 1.372 31.099 29.700 0.045 0.000 1.219 116 E HN -0.085 nan 8.360 nan 0.000 0.434 117 L N 4.956 126.257 121.223 0.129 0.000 2.301 117 L HA 0.427 4.767 4.340 0.000 0.000 0.278 117 L C 0.240 177.125 176.870 0.025 0.000 1.022 117 L CA 0.043 54.907 54.840 0.041 0.000 0.854 117 L CB 0.733 42.733 42.059 -0.099 0.000 1.226 117 L HN 0.619 nan 8.230 nan 0.000 0.429 118 K N 2.485 122.900 120.400 0.024 0.000 2.186 118 K HA 0.114 4.434 4.320 0.000 0.000 0.202 118 K C 0.003 176.599 176.600 -0.007 0.000 1.052 118 K CA 0.610 56.909 56.287 0.019 0.000 0.965 118 K CB 0.493 33.009 32.500 0.028 0.000 0.746 118 K HN 0.594 nan 8.250 nan 0.000 0.457 119 E N 0.946 121.130 120.200 -0.028 0.000 2.307 119 E HA 0.195 4.545 4.350 0.000 0.000 0.280 119 E C -2.025 174.506 176.600 -0.114 0.000 0.900 119 E CA -0.539 55.826 56.400 -0.059 0.000 0.790 119 E CB 1.350 31.031 29.700 -0.032 0.000 1.261 119 E HN -0.103 nan 8.360 nan 0.000 0.405 120 L N 4.431 125.542 121.223 -0.187 0.000 2.307 120 L HA 0.557 4.897 4.340 0.000 0.000 0.284 120 L C -1.418 175.324 176.870 -0.214 0.000 1.023 120 L CA -0.351 54.311 54.840 -0.298 0.000 0.810 120 L CB 1.370 43.100 42.059 -0.547 0.000 1.231 120 L HN 0.468 nan 8.230 nan 0.000 0.423 121 N N 3.270 121.871 118.700 -0.166 0.000 2.524 121 N HA 0.269 5.009 4.740 0.000 0.000 0.261 121 N C -1.178 174.282 175.510 -0.085 0.000 0.998 121 N CA -0.287 52.699 53.050 -0.108 0.000 0.915 121 N CB 1.875 40.323 38.487 -0.065 0.000 1.187 121 N HN 0.596 nan 8.380 nan 0.000 0.507 122 T N 1.151 115.642 114.554 -0.104 0.000 2.841 122 T HA 0.598 4.948 4.350 0.000 0.000 0.283 122 T C -0.996 173.639 174.700 -0.108 0.000 1.000 122 T CA -0.410 61.645 62.100 -0.075 0.000 0.977 122 T CB 0.898 69.745 68.868 -0.035 0.000 0.979 122 T HN 0.046 nan 8.240 nan 0.000 0.446 123 V N 4.042 123.852 119.914 -0.174 0.000 2.623 123 V HA 0.919 5.039 4.120 0.000 0.000 0.304 123 V C 0.617 176.594 176.094 -0.194 0.000 1.054 123 V CA 0.174 62.386 62.300 -0.146 0.000 0.882 123 V CB 1.055 32.810 31.823 -0.112 0.000 1.002 123 V HN 1.388 nan 8.190 nan 0.000 0.424 124 G N 3.624 112.349 108.800 -0.125 0.000 2.293 124 G HA2 0.130 4.090 3.960 0.000 0.000 0.282 124 G HA3 0.130 4.090 3.960 0.000 0.000 0.282 124 G C 0.193 175.059 174.900 -0.057 0.000 1.299 124 G CA 0.068 45.104 45.100 -0.106 0.000 1.018 124 G HN 1.385 nan 8.290 nan 0.000 0.478 125 S N -0.433 115.250 115.700 -0.029 0.000 2.557 125 S HA 0.549 5.019 4.470 0.000 0.000 0.223 125 S C 1.270 175.898 174.600 0.047 0.000 0.969 125 S CA 0.959 59.166 58.200 0.012 0.000 0.927 125 S CB 0.382 63.595 63.200 0.021 0.000 0.806 125 S HN 1.820 nan 8.310 nan 0.000 0.489 126 G N 1.156 109.990 108.800 0.057 0.000 2.553 126 G HA2 0.483 4.443 3.960 0.000 0.000 0.278 126 G HA3 0.483 4.443 3.960 0.000 0.000 0.278 126 G C -0.676 174.349 174.900 0.209 0.000 1.349 126 G CA -0.356 44.843 45.100 0.165 0.000 1.037 126 G HN 0.468 nan 8.290 nan 0.000 0.508 127 S N -1.397 114.463 115.700 0.267 0.000 2.557 127 S HA 0.604 5.074 4.470 0.000 0.000 0.291 127 S C -1.679 173.091 174.600 0.283 0.000 1.116 127 S CA -0.714 57.621 58.200 0.225 0.000 0.992 127 S CB 1.045 64.324 63.200 0.133 0.000 1.028 127 S HN 0.537 nan 8.310 nan 0.000 0.484 128 F N 6.027 126.041 119.950 0.107 0.000 2.427 128 F HA 0.688 5.215 4.527 -0.000 0.000 0.348 128 F C -0.993 174.822 175.800 0.024 0.000 1.125 128 F CA -0.805 57.210 58.000 0.025 0.000 0.989 128 F CB 0.857 39.824 39.000 -0.055 0.000 1.165 128 F HN 0.534 nan 8.300 nan 0.000 0.442 129 I N 7.558 127.988 120.570 -0.233 0.000 2.465 129 I HA 0.412 4.582 4.170 0.000 0.000 0.291 129 I C -0.782 175.268 176.117 -0.111 0.000 1.014 129 I CA -0.753 60.506 61.300 -0.068 0.000 1.093 129 I CB 2.069 40.051 38.000 -0.030 0.000 1.267 129 I HN 0.431 nan 8.210 nan 0.000 0.431 130 I N 4.756 125.351 120.570 0.043 0.000 2.362 130 I HA 0.290 4.460 4.170 0.000 0.000 0.289 130 I C 0.521 176.668 176.117 0.051 0.000 0.994 130 I CA 0.051 61.398 61.300 0.080 0.000 1.158 130 I CB 1.946 40.064 38.000 0.198 0.000 1.315 130 I HN 0.589 nan 8.210 nan 0.000 0.451 131 S N 3.789 119.501 115.700 0.020 0.000 2.554 131 S HA 0.199 4.669 4.470 0.000 0.000 0.227 131 S C 0.619 175.226 174.600 0.011 0.000 1.050 131 S CA -0.172 58.037 58.200 0.014 0.000 0.927 131 S CB 0.375 63.575 63.200 0.000 0.000 0.859 131 S HN 0.524 nan 8.310 nan 0.000 0.494 132 K N 1.892 122.293 120.400 0.002 0.000 2.090 132 K HA 0.361 4.681 4.320 0.000 0.000 0.250 132 K C -2.949 173.660 176.600 0.014 0.000 1.004 132 K CA -2.180 54.106 56.287 -0.002 0.000 0.919 132 K CB -0.063 32.424 32.500 -0.023 0.000 1.045 132 K HN -0.094 nan 8.250 nan 0.000 0.471 133 P HA 0.019 nan 4.420 nan 0.000 0.264 133 P C -1.086 176.229 177.300 0.026 0.000 1.193 133 P CA 0.348 63.461 63.100 0.021 0.000 0.763 133 P CB 0.513 32.222 31.700 0.015 0.000 0.810 134 T N 3.369 117.948 114.554 0.041 0.000 2.879 134 T HA 0.348 4.698 4.350 0.000 0.000 0.290 134 T C -0.553 174.180 174.700 0.055 0.000 0.993 134 T CA -0.807 61.327 62.100 0.055 0.000 0.975 134 T CB 1.111 70.030 68.868 0.084 0.000 0.981 134 T HN 0.242 nan 8.240 nan 0.000 0.439 135 K N 2.984 123.415 120.400 0.052 0.000 2.185 135 K HA 0.708 5.028 4.320 0.000 0.000 0.269 135 K C -0.513 176.124 176.600 0.062 0.000 0.987 135 K CA -0.703 55.614 56.287 0.051 0.000 0.865 135 K CB 0.910 33.433 32.500 0.039 0.000 1.090 135 K HN 0.474 nan 8.250 nan 0.000 0.450 136 V N 1.333 121.288 119.914 0.068 0.000 2.823 136 V HA 0.407 4.527 4.120 0.000 0.000 0.312 136 V C -0.017 176.133 176.094 0.094 0.000 1.072 136 V CA -0.889 61.457 62.300 0.078 0.000 0.937 136 V CB 1.666 33.535 31.823 0.077 0.000 1.013 136 V HN 0.962 nan 8.190 nan 0.000 0.430 137 N N 3.409 122.163 118.700 0.091 0.000 2.349 137 N HA 0.245 4.985 4.740 0.000 0.000 0.202 137 N C 0.708 176.332 175.510 0.189 0.000 1.041 137 N CA 0.921 54.039 53.050 0.114 0.000 0.970 137 N CB 0.260 38.774 38.487 0.045 0.000 1.173 137 N HN 0.839 nan 8.380 nan 0.000 0.493 141 I N 4.310 124.838 120.570 -0.069 0.000 2.339 141 I HA 0.400 4.570 4.170 0.000 0.000 0.290 141 I C 0.123 176.188 176.117 -0.087 0.000 0.994 141 I CA -0.682 60.553 61.300 -0.108 0.000 1.191 141 I CB 1.044 38.987 38.000 -0.095 0.000 1.343 141 I HN 0.395 nan 8.210 nan 0.000 0.458 145 G N 0.390 109.172 108.800 -0.030 0.000 2.306 145 G HA2 0.418 4.378 3.960 0.000 0.000 0.262 145 G HA3 0.418 4.378 3.960 0.000 0.000 0.262 145 G C 0.672 175.564 174.900 -0.013 0.000 1.263 145 G CA 0.411 45.496 45.100 -0.025 0.000 1.088 145 G HN 2.189 nan 8.290 nan 0.000 0.489 146 S N -0.415 115.281 115.700 -0.008 0.000 2.539 146 S HA 0.546 5.016 4.470 0.000 0.000 0.221 146 S C 1.425 176.032 174.600 0.013 0.000 0.987 146 S CA 1.135 59.336 58.200 0.002 0.000 0.929 146 S CB 0.490 63.692 63.200 0.003 0.000 0.832 146 S HN 1.873 nan 8.310 nan 0.000 0.492 147 G N 2.310 111.119 108.800 0.015 0.000 2.546 147 G HA2 0.481 4.441 3.960 0.000 0.000 0.239 147 G HA3 0.481 4.441 3.960 0.000 0.000 0.239 147 G C -0.293 174.636 174.900 0.048 0.000 1.476 147 G CA -0.537 44.586 45.100 0.039 0.000 1.064 147 G HN 0.621 nan 8.290 nan 0.000 0.561 148 N N -2.828 115.920 118.700 0.080 0.000 2.610 148 N HA 0.446 5.186 4.740 0.000 0.000 0.264 148 N C -2.044 173.543 175.510 0.128 0.000 1.348 148 N CA -0.550 52.549 53.050 0.083 0.000 0.819 148 N CB 2.198 40.728 38.487 0.071 0.000 1.521 148 N HN 0.357 nan 8.380 nan 0.000 0.497 149 V N 0.269 120.251 119.914 0.113 0.000 2.577 149 V HA 0.406 4.526 4.120 0.000 0.000 0.303 149 V C -0.866 175.305 176.094 0.129 0.000 1.042 149 V CA -0.607 61.786 62.300 0.156 0.000 0.872 149 V CB 1.624 33.500 31.823 0.089 0.000 0.998 149 V HN 0.687 nan 8.190 nan 0.000 0.423 150 E N 5.280 125.571 120.200 0.152 0.000 2.191 150 E HA 0.495 4.845 4.350 0.000 0.000 0.263 150 E C -1.235 175.436 176.600 0.120 0.000 0.881 150 E CA -0.646 55.819 56.400 0.109 0.000 0.757 150 E CB 2.590 32.338 29.700 0.080 0.000 1.147 150 E HN 0.520 nan 8.360 nan 0.000 0.414 151 L N 4.180 125.465 121.223 0.103 0.000 2.315 151 L HA 0.352 4.692 4.340 0.000 0.000 0.278 151 L C 1.325 178.238 176.870 0.073 0.000 1.088 151 L CA -0.183 54.716 54.840 0.099 0.000 0.899 151 L CB 0.078 42.193 42.059 0.093 0.000 1.277 151 L HN 0.413 nan 8.230 nan 0.000 0.431 152 R N 1.543 122.082 120.500 0.064 0.000 2.140 152 R HA 0.089 4.429 4.340 0.000 0.000 0.213 152 R C 1.227 177.553 176.300 0.042 0.000 1.059 152 R CA 0.445 56.574 56.100 0.048 0.000 1.000 152 R CB 0.173 30.496 30.300 0.038 0.000 0.910 152 R HN 0.642 nan 8.270 nan 0.000 0.455 153 G N 2.177 111.003 108.800 0.044 0.000 2.562 153 G HA2 0.249 4.209 3.960 0.000 0.000 0.275 153 G HA3 0.249 4.209 3.960 0.000 0.000 0.275 153 G C -2.467 172.459 174.900 0.042 0.000 1.196 153 G CA -1.156 43.967 45.100 0.037 0.000 0.908 153 G HN -0.069 nan 8.290 nan 0.000 0.524 154 P HA 0.181 nan 4.420 nan 0.000 0.271 154 P C -0.447 176.879 177.300 0.043 0.000 1.226 154 P CA -0.135 62.988 63.100 0.038 0.000 0.765 154 P CB 1.192 32.910 31.700 0.031 0.000 0.835 155 V N 5.018 124.960 119.914 0.047 0.000 2.398 155 V HA 0.438 4.558 4.120 0.000 0.000 0.286 155 V C 0.399 176.519 176.094 0.043 0.000 1.026 155 V CA -0.269 62.062 62.300 0.051 0.000 0.868 155 V CB 1.431 33.288 31.823 0.057 0.000 0.982 155 V HN 0.509 nan 8.190 nan 0.000 0.443 156 K N 2.927 123.354 120.400 0.044 0.000 2.468 156 K HA 0.775 5.095 4.320 0.000 0.000 0.252 156 K C -0.132 176.498 176.600 0.050 0.000 0.932 156 K CA 0.223 56.534 56.287 0.040 0.000 0.794 156 K CB 2.257 34.779 32.500 0.036 0.000 1.241 156 K HN 0.964 nan 8.250 nan 0.000 0.428 157 G N 2.183 111.015 108.800 0.053 0.000 2.403 157 G HA2 -0.136 3.824 3.960 0.000 0.000 0.223 157 G HA3 -0.136 3.824 3.960 0.000 0.000 0.223 157 G C -1.027 173.937 174.900 0.106 0.000 1.287 157 G CA -0.105 45.047 45.100 0.086 0.000 0.982 157 G HN 0.544 nan 8.290 nan 0.000 0.471 158 Y N 1.163 121.466 120.300 0.005 0.000 2.205 158 Y HA 0.567 5.117 4.550 0.000 0.000 0.292 158 Y C 1.081 176.978 175.900 -0.005 0.000 1.119 158 Y CA 2.024 60.123 58.100 -0.001 0.000 1.117 158 Y CB 0.291 38.750 38.460 -0.002 0.000 1.037 158 Y HN 0.499 nan 8.280 nan 0.000 0.510 159 K N 0.791 121.137 120.400 -0.089 0.000 2.535 159 K HA 0.446 4.766 4.320 0.000 0.000 0.250 159 K C -2.406 174.171 176.600 -0.039 0.000 0.948 159 K CA -0.858 55.322 56.287 -0.178 0.000 0.796 159 K CB 1.582 33.977 32.500 -0.175 0.000 1.216 159 K HN 0.158 nan 8.250 nan 0.000 0.432 160 L N 2.900 124.090 121.223 -0.056 0.000 2.346 160 L HA 0.524 4.865 4.340 0.000 0.000 0.276 160 L C -1.278 175.575 176.870 -0.027 0.000 1.006 160 L CA -0.004 54.826 54.840 -0.018 0.000 0.817 160 L CB 1.806 43.866 42.059 0.002 0.000 1.272 160 L HN 0.767 nan 8.230 nan 0.000 0.421 161 E N 4.147 124.338 120.200 -0.016 0.000 2.218 161 E HA 0.448 4.798 4.350 0.000 0.000 0.263 161 E C -1.802 174.793 176.600 -0.008 0.000 0.879 161 E CA -0.610 55.780 56.400 -0.017 0.000 0.762 161 E CB 1.244 30.931 29.700 -0.021 0.000 1.166 161 E HN 0.760 nan 8.360 nan 0.000 0.415 162 C N 5.379 124.684 119.300 0.007 0.000 2.291 162 C HA 0.556 5.016 4.460 0.000 0.000 0.322 162 C C -0.172 174.823 174.990 0.009 0.000 1.205 162 C CA -0.986 58.038 59.018 0.009 0.000 1.495 162 C CB -0.784 26.975 27.740 0.031 0.000 2.127 162 C HN 0.676 nan 8.230 nan 0.000 0.452 166 G N 0.312 109.103 108.800 -0.014 0.000 2.340 166 G HA2 0.513 4.473 3.960 0.000 0.000 0.282 166 G HA3 0.513 4.473 3.960 0.000 0.000 0.282 166 G C 0.528 175.422 174.900 -0.009 0.000 1.312 166 G CA 0.375 45.467 45.100 -0.013 0.000 0.942 166 G HN 1.932 nan 8.290 nan 0.000 0.495 167 S N -0.751 114.945 115.700 -0.007 0.000 2.540 167 S HA 0.518 4.988 4.470 0.000 0.000 0.218 167 S C 1.375 175.975 174.600 -0.001 0.000 0.977 167 S CA 1.066 59.263 58.200 -0.004 0.000 0.918 167 S CB 0.414 63.613 63.200 -0.003 0.000 0.806 167 S HN 1.714 nan 8.310 nan 0.000 0.496 168 G N 2.191 110.991 108.800 0.000 0.000 2.504 168 G HA2 0.477 4.437 3.960 0.000 0.000 0.257 168 G HA3 0.477 4.437 3.960 0.000 0.000 0.257 168 G C -0.375 174.530 174.900 0.007 0.000 1.451 168 G CA -0.548 44.556 45.100 0.007 0.000 1.059 168 G HN 0.607 nan 8.290 nan 0.000 0.550 169 N N -1.663 117.046 118.700 0.015 0.000 2.484 169 N HA 0.376 5.116 4.740 0.000 0.000 0.269 169 N C -1.769 173.755 175.510 0.023 0.000 1.237 169 N CA -0.623 52.436 53.050 0.014 0.000 0.838 169 N CB 1.940 40.435 38.487 0.014 0.000 1.593 169 N HN 0.366 nan 8.380 nan 0.000 0.485 170 I N 1.253 121.834 120.570 0.019 0.000 2.465 170 I HA 0.505 4.675 4.170 0.000 0.000 0.291 170 I C -0.480 175.654 176.117 0.028 0.000 1.014 170 I CA -0.945 60.371 61.300 0.028 0.000 1.093 170 I CB 2.140 40.152 38.000 0.021 0.000 1.267 170 I HN 0.540 nan 8.210 nan 0.000 0.431 171 I N 5.222 125.816 120.570 0.040 0.000 2.533 171 I HA 0.742 4.912 4.170 0.000 0.000 0.290 171 I C -0.910 175.238 176.117 0.050 0.000 1.056 171 I CA -0.390 60.933 61.300 0.038 0.000 1.057 171 I CB 1.687 39.707 38.000 0.035 0.000 1.240 171 I HN 0.676 nan 8.210 nan 0.000 0.423 172 A N 6.998 129.848 122.820 0.050 0.000 2.310 172 A HA 0.464 4.784 4.320 0.000 0.000 0.304 172 A C 0.188 177.804 177.584 0.054 0.000 1.231 172 A CA -0.648 51.423 52.037 0.057 0.000 0.799 172 A CB 0.783 19.819 19.000 0.060 0.000 1.162 172 A HN 0.855 nan 8.150 nan 0.000 0.486 173 K N 0.680 121.111 120.400 0.052 0.000 2.365 173 K HA 0.016 4.336 4.320 0.000 0.000 0.197 173 K C -0.437 176.193 176.600 0.049 0.000 1.042 173 K CA 0.695 57.011 56.287 0.048 0.000 0.987 173 K CB 0.369 32.895 32.500 0.043 0.000 0.779 173 K HN 0.666 nan 8.250 nan 0.000 0.484 174 D N 0.876 121.307 120.400 0.050 0.000 2.634 174 D HA 0.095 4.735 4.640 0.000 0.000 0.236 174 D C -1.043 175.286 176.300 0.047 0.000 1.323 174 D CA -0.370 53.658 54.000 0.047 0.000 0.884 174 D CB 0.082 40.907 40.800 0.041 0.000 1.496 174 D HN 0.121 nan 8.370 nan 0.000 0.525 175 I N -1.098 119.502 120.570 0.049 0.000 2.607 175 I HA 0.686 4.856 4.170 0.000 0.000 0.305 175 I C -0.778 175.360 176.117 0.036 0.000 0.995 175 I CA -0.678 60.648 61.300 0.044 0.000 1.148 175 I CB 2.231 40.259 38.000 0.047 0.000 1.323 175 I HN 0.111 nan 8.210 nan 0.000 0.461 176 Q N 5.660 125.476 119.800 0.027 0.000 2.650 176 Q HA 0.557 4.897 4.340 0.000 0.000 0.239 176 Q C -2.198 173.809 176.000 0.010 0.000 0.893 176 Q CA -0.433 55.381 55.803 0.019 0.000 0.755 176 Q CB 1.644 30.396 28.738 0.023 0.000 1.349 176 Q HN 0.821 nan 8.270 nan 0.000 0.461 177 L N 1.615 122.833 121.223 -0.009 0.000 2.350 177 L HA 0.480 4.820 4.340 0.000 0.000 0.260 177 L C 0.361 177.192 176.870 -0.064 0.000 1.015 177 L CA -0.818 54.001 54.840 -0.035 0.000 0.821 177 L CB 1.799 43.825 42.059 -0.054 0.000 1.370 177 L HN 0.474 nan 8.230 nan 0.000 0.416 178 D N -0.109 120.230 120.400 -0.103 0.000 2.137 178 D HA 0.013 4.653 4.640 0.000 0.000 0.202 178 D C -0.064 176.103 176.300 -0.222 0.000 0.970 178 D CA 1.382 55.296 54.000 -0.145 0.000 0.837 178 D CB 0.245 40.955 40.800 -0.151 0.000 0.981 178 D HN 0.404 nan 8.370 nan 0.000 0.475 179 N N 0.255 118.766 118.700 -0.314 0.000 2.249 179 N HA 0.371 5.112 4.740 0.000 0.000 0.296 179 N C -1.386 173.994 175.510 -0.216 0.000 1.051 179 N CA -0.538 52.335 53.050 -0.295 0.000 0.815 179 N CB 2.964 41.204 38.487 -0.411 0.000 1.487 179 N HN -0.031 nan 8.380 nan 0.000 0.475 180 L N 0.909 122.019 121.223 -0.189 0.000 2.410 180 L HA 0.601 4.941 4.340 0.000 0.000 0.270 180 L C -0.794 175.965 176.870 -0.185 0.000 0.983 180 L CA -0.305 54.448 54.840 -0.144 0.000 0.822 180 L CB 1.965 43.963 42.059 -0.102 0.000 1.285 180 L HN 0.538 nan 8.230 nan 0.000 0.409 181 S N 4.339 119.973 115.700 -0.110 0.000 2.672 181 S HA 0.728 5.198 4.470 0.000 0.000 0.291 181 S C -1.339 173.258 174.600 -0.006 0.000 1.145 181 S CA -0.425 57.714 58.200 -0.101 0.000 1.013 181 S CB 0.563 63.711 63.200 -0.087 0.000 1.017 181 S HN 0.763 nan 8.310 nan 0.000 0.487 182 C N 3.656 122.997 119.300 0.068 0.000 2.408 182 C HA 0.853 5.313 4.460 0.000 0.000 0.321 182 C C -0.102 174.952 174.990 0.107 0.000 1.245 182 C CA -0.626 58.474 59.018 0.136 0.000 1.523 182 C CB 0.844 28.753 27.740 0.281 0.000 2.178 182 C HN 0.848 nan 8.230 nan 0.000 0.488 183 S N 2.650 118.383 115.700 0.055 0.000 2.594 183 S HA 0.688 5.158 4.470 0.000 0.000 0.296 183 S C -1.077 173.535 174.600 0.020 0.000 1.124 183 S CA -0.403 57.817 58.200 0.034 0.000 1.011 183 S CB 1.243 64.450 63.200 0.013 0.000 1.016 183 S HN 0.694 nan 8.310 nan 0.000 0.485 184 L N 3.236 124.469 121.223 0.016 0.000 2.376 184 L HA 0.838 5.178 4.340 0.000 0.000 0.275 184 L C -0.559 176.310 176.870 -0.001 0.000 0.987 184 L CA -0.433 54.409 54.840 0.004 0.000 0.828 184 L CB 1.231 43.290 42.059 -0.000 0.000 1.249 184 L HN 0.785 nan 8.230 nan 0.000 0.409 185 A N 3.492 126.309 122.820 -0.006 0.000 2.337 185 A HA 0.822 5.142 4.320 0.000 0.000 0.329 185 A C 0.084 177.663 177.584 -0.009 0.000 1.146 185 A CA 0.341 52.374 52.037 -0.008 0.000 0.800 185 A CB 1.669 20.663 19.000 -0.010 0.000 1.220 185 A HN 0.937 nan 8.150 nan 0.000 0.472 186 S N -0.010 115.685 115.700 -0.009 0.000 3.786 186 S HA -0.216 4.254 4.470 0.000 0.000 0.632 186 S C 1.071 175.666 174.600 -0.009 0.000 2.181 186 S CA 1.412 59.607 58.200 -0.009 0.000 2.807 186 S CB -1.624 61.571 63.200 -0.010 0.000 0.312 186 S HN 2.413 nan 8.310 nan 0.000 1.420 187 S N 0.689 116.384 115.700 -0.008 0.000 2.554 187 S HA 0.534 5.004 4.470 0.000 0.000 0.226 187 S C 0.939 175.534 174.600 -0.008 0.000 0.980 187 S CA 0.633 58.828 58.200 -0.007 0.000 0.939 187 S CB 0.351 63.547 63.200 -0.006 0.000 0.832 187 S HN 1.286 nan 8.310 nan 0.000 0.486 188 G N 1.034 109.828 108.800 -0.009 0.000 2.546 188 G HA2 0.537 4.497 3.960 0.000 0.000 0.239 188 G HA3 0.537 4.497 3.960 0.000 0.000 0.239 188 G C -0.689 174.203 174.900 -0.013 0.000 1.476 188 G CA -0.610 44.486 45.100 -0.008 0.000 1.064 188 G HN 0.485 nan 8.290 nan 0.000 0.561 189 E N -1.513 118.680 120.200 -0.013 0.000 2.335 189 E HA 0.472 4.822 4.350 0.000 0.000 0.280 189 E C -1.569 175.019 176.600 -0.019 0.000 0.918 189 E CA -0.628 55.759 56.400 -0.021 0.000 0.765 189 E CB 1.874 31.562 29.700 -0.020 0.000 1.218 189 E HN 0.316 nan 8.360 nan 0.000 0.425 190 I N 3.022 123.571 120.570 -0.035 0.000 2.465 190 I HA 0.385 4.555 4.170 0.000 0.000 0.291 190 I C -0.553 175.529 176.117 -0.059 0.000 1.014 190 I CA -0.664 60.619 61.300 -0.029 0.000 1.093 190 I CB 2.040 40.032 38.000 -0.014 0.000 1.267 190 I HN 0.537 nan 8.210 nan 0.000 0.431 191 E N 6.212 126.392 120.200 -0.033 0.000 2.256 191 E HA 0.661 5.011 4.350 0.000 0.000 0.268 191 E C -1.674 174.922 176.600 -0.007 0.000 0.877 191 E CA -0.728 55.648 56.400 -0.041 0.000 0.757 191 E CB 2.410 32.099 29.700 -0.020 0.000 1.183 191 E HN 0.444 nan 8.360 nan 0.000 0.418 192 V N 2.020 121.929 119.914 -0.009 0.000 2.686 192 V HA 0.690 4.810 4.120 0.000 0.000 0.306 192 V C -0.669 175.462 176.094 0.062 0.000 1.065 192 V CA -0.731 61.596 62.300 0.045 0.000 0.894 192 V CB 1.434 33.315 31.823 0.097 0.000 1.004 192 V HN 0.655 nan 8.190 nan 0.000 0.424 193 I N 4.194 124.808 120.570 0.072 0.000 2.499 193 I HA 0.928 5.098 4.170 0.000 0.000 0.288 193 I C 0.628 176.792 176.117 0.080 0.000 1.048 193 I CA 0.157 61.506 61.300 0.081 0.000 1.062 193 I CB 1.752 39.792 38.000 0.067 0.000 1.238 193 I HN 1.219 nan 8.210 nan 0.000 0.426 194 G N 4.017 112.870 108.800 0.090 0.000 2.470 194 G HA2 0.249 4.209 3.960 0.000 0.000 0.145 194 G HA3 0.249 4.209 3.960 0.000 0.000 0.145 194 G C -0.899 174.040 174.900 0.064 0.000 1.223 194 G CA 0.009 45.151 45.100 0.071 0.000 1.058 194 G HN 0.667 nan 8.290 nan 0.000 0.469 195 T N -1.873 112.704 114.554 0.039 0.000 2.912 195 T HA 0.856 5.206 4.350 0.000 0.000 0.299 195 T C -0.497 174.202 174.700 -0.001 0.000 1.052 195 T CA 0.018 62.125 62.100 0.011 0.000 0.996 195 T CB 1.475 70.344 68.868 0.002 0.000 1.070 195 T HN 2.193 nan 8.240 nan 0.000 0.465 196 V N -0.101 119.798 119.914 -0.024 0.000 3.049 196 V HA 0.624 4.744 4.120 0.000 0.000 0.309 196 V C 0.348 176.401 176.094 -0.067 0.000 1.148 196 V CA -0.798 61.475 62.300 -0.045 0.000 0.990 196 V CB 1.830 33.623 31.823 -0.049 0.000 1.039 196 V HN 0.900 nan 8.190 nan 0.000 0.430 197 D N 1.869 122.223 120.400 -0.077 0.000 2.106 197 D HA 0.105 4.745 4.640 0.000 0.000 0.203 197 D C 0.820 177.062 176.300 -0.096 0.000 0.977 197 D CA 1.252 55.206 54.000 -0.076 0.000 0.844 197 D CB 0.373 41.133 40.800 -0.065 0.000 1.002 197 D HN 0.670 nan 8.370 nan 0.000 0.461 198 R N -0.316 120.110 120.500 -0.124 0.000 2.534 198 R HA 0.754 5.094 4.340 0.000 0.000 0.301 198 R C -1.203 174.972 176.300 -0.209 0.000 0.961 198 R CA -0.766 55.245 56.100 -0.149 0.000 0.871 198 R CB 2.318 32.537 30.300 -0.135 0.000 1.170 198 R HN 0.067 nan 8.270 nan 0.000 0.446 199 A N 1.298 123.951 122.820 -0.278 0.000 2.386 199 A HA 0.627 4.947 4.320 0.000 0.000 0.311 199 A C -0.959 176.285 177.584 -0.567 0.000 1.068 199 A CA -0.639 51.096 52.037 -0.504 0.000 0.743 199 A CB 2.078 20.670 19.000 -0.680 0.000 1.258 199 A HN 0.520 nan 8.150 nan 0.000 0.429 200 S N 1.374 116.687 115.700 -0.645 0.000 2.647 200 S HA 0.761 5.231 4.470 0.000 0.000 0.300 200 S C -1.723 172.623 174.600 -0.423 0.000 1.129 200 S CA -0.357 57.580 58.200 -0.439 0.000 1.029 200 S CB 0.073 63.138 63.200 -0.225 0.000 1.007 200 S HN 0.468 nan 8.310 nan 0.000 0.484 201 F N 4.032 123.963 119.950 -0.032 0.000 2.477 201 F HA 0.568 5.095 4.527 0.000 0.000 0.335 201 F C 0.385 176.165 175.800 -0.033 0.000 1.130 201 F CA -1.050 56.931 58.000 -0.032 0.000 0.948 201 F CB 1.799 40.780 39.000 -0.031 0.000 1.154 201 F HN 0.506 nan 8.300 nan 0.000 0.439 202 N N 2.571 121.365 118.700 0.156 0.000 2.310 202 N HA 0.589 5.329 4.740 0.000 0.000 0.292 202 N C -1.686 173.850 175.510 0.044 0.000 1.049 202 N CA -0.435 52.656 53.050 0.069 0.000 0.849 202 N CB 3.121 41.629 38.487 0.035 0.000 1.532 202 N HN 0.220 nan 8.380 nan 0.000 0.479 203 V N 0.766 120.693 119.914 0.021 0.000 2.531 203 V HA 0.707 4.827 4.120 0.000 0.000 0.301 203 V C -0.473 175.621 176.094 -0.001 0.000 1.034 203 V CA -0.801 61.502 62.300 0.004 0.000 0.865 203 V CB 1.617 33.434 31.823 -0.009 0.000 0.995 203 V HN 0.824 nan 8.190 nan 0.000 0.424 204 A N 3.579 126.397 122.820 -0.003 0.000 2.586 204 A HA 0.947 5.267 4.320 0.000 0.000 0.320 204 A C 0.308 177.888 177.584 -0.007 0.000 1.281 204 A CA 0.255 52.288 52.037 -0.005 0.000 0.775 204 A CB 0.564 19.561 19.000 -0.005 0.000 1.122 204 A HN 1.829 nan 8.150 nan 0.000 0.470 205 G N 0.266 109.062 108.800 -0.008 0.000 2.302 205 G HA2 0.314 4.274 3.960 0.000 0.000 0.276 205 G HA3 0.314 4.274 3.960 0.000 0.000 0.276 205 G C 0.578 175.473 174.900 -0.008 0.000 1.316 205 G CA 0.284 45.379 45.100 -0.008 0.000 0.988 205 G HN 1.493 nan 8.290 nan 0.000 0.479 206 S N -0.433 115.262 115.700 -0.007 0.000 2.575 206 S HA 0.486 4.956 4.470 0.000 0.000 0.215 206 S C 1.412 176.007 174.600 -0.008 0.000 0.966 206 S CA 1.066 59.262 58.200 -0.006 0.000 0.911 206 S CB 0.172 63.370 63.200 -0.004 0.000 0.780 206 S HN 1.774 nan 8.310 nan 0.000 0.514 207 G N 0.890 109.683 108.800 -0.011 0.000 2.570 207 G HA2 0.467 4.427 3.960 0.000 0.000 0.276 207 G HA3 0.467 4.427 3.960 0.000 0.000 0.276 207 G C -0.694 174.192 174.900 -0.023 0.000 1.346 207 G CA -0.630 44.462 45.100 -0.015 0.000 1.034 207 G HN 0.486 nan 8.290 nan 0.000 0.512 208 E N -1.501 118.679 120.200 -0.033 0.000 2.308 208 E HA 0.453 4.803 4.350 0.000 0.000 0.275 208 E C -1.233 175.318 176.600 -0.083 0.000 0.890 208 E CA -0.694 55.674 56.400 -0.053 0.000 0.754 208 E CB 1.775 31.449 29.700 -0.043 0.000 1.207 208 E HN 0.313 nan 8.360 nan 0.000 0.426 209 I N 3.842 124.333 120.570 -0.133 0.000 2.354 209 I HA 0.317 4.487 4.170 0.000 0.000 0.292 209 I C -0.349 175.595 176.117 -0.287 0.000 0.989 209 I CA -0.753 60.417 61.300 -0.218 0.000 1.188 209 I CB 1.540 39.361 38.000 -0.297 0.000 1.342 209 I HN 0.321 nan 8.210 nan 0.000 0.457 210 K N 5.733 125.979 120.400 -0.257 0.000 2.334 210 K HA 0.598 4.918 4.320 0.000 0.000 0.265 210 K C 0.057 176.498 176.600 -0.265 0.000 1.039 210 K CA -0.194 55.941 56.287 -0.254 0.000 0.920 210 K CB 1.653 34.072 32.500 -0.133 0.000 1.160 210 K HN 0.751 nan 8.250 nan 0.000 0.451 211 A N 3.098 125.714 122.820 -0.339 0.000 2.630 211 A HA 0.168 4.488 4.320 0.000 0.000 0.287 211 A C 0.516 178.134 177.584 0.057 0.000 1.040 211 A CA -0.315 51.594 52.037 -0.212 0.000 0.971 211 A CB -0.046 18.614 19.000 -0.566 0.000 1.241 211 A HN 0.593 nan 8.150 nan 0.000 0.558 212 F N 0.873 120.844 119.950 0.034 0.000 2.202 212 F HA -0.118 4.409 4.527 0.000 0.000 0.301 212 F C 1.318 177.202 175.800 0.141 0.000 1.082 212 F CA 1.786 59.833 58.000 0.078 0.000 1.313 212 F CB -0.175 38.825 39.000 -0.001 0.000 1.024 212 F HN 0.265 nan 8.300 nan 0.000 0.495 213 D N -1.655 118.928 120.400 0.306 0.000 2.358 213 D HA 0.062 4.702 4.640 0.000 0.000 0.224 213 D C -0.352 176.091 176.300 0.238 0.000 1.123 213 D CA 0.176 54.325 54.000 0.247 0.000 0.833 213 D CB 0.065 40.956 40.800 0.153 0.000 0.946 213 D HN 0.069 nan 8.370 nan 0.000 0.505 214 C N 1.639 121.096 119.300 0.262 0.000 2.258 214 C HA 0.343 4.803 4.460 0.000 0.000 0.321 214 C C -0.036 175.058 174.990 0.173 0.000 1.168 214 C CA -0.781 58.357 59.018 0.201 0.000 1.531 214 C CB -0.678 27.186 27.740 0.206 0.000 2.095 214 C HN 0.202 nan 8.230 nan 0.000 0.449 215 Q N 4.222 124.044 119.800 0.037 0.000 2.324 215 Q HA 0.487 4.827 4.340 0.000 0.000 0.257 215 Q C 0.008 175.883 176.000 -0.208 0.000 1.080 215 Q CA -0.015 55.597 55.803 -0.318 0.000 0.907 215 Q CB 0.667 29.205 28.738 -0.334 0.000 1.274 215 Q HN 0.919 nan 8.270 nan 0.000 0.434 216 A N 4.345 127.051 122.820 -0.190 0.000 2.312 216 A HA 0.285 4.605 4.320 0.000 0.000 0.326 216 A C 0.606 178.109 177.584 -0.134 0.000 1.172 216 A CA -0.609 51.363 52.037 -0.107 0.000 0.821 216 A CB 1.161 20.138 19.000 -0.037 0.000 1.166 216 A HN 1.038 nan 8.150 nan 0.000 0.493 217 R N 0.894 121.334 120.500 -0.100 0.000 2.057 217 R HA -0.004 4.336 4.340 0.000 0.000 0.229 217 R C -0.170 176.097 176.300 -0.056 0.000 1.136 217 R CA 1.333 57.387 56.100 -0.076 0.000 0.952 217 R CB -0.052 30.213 30.300 -0.059 0.000 0.848 217 R HN 0.697 nan 8.270 nan 0.000 0.430 218 K N -0.153 120.208 120.400 -0.065 0.000 2.397 218 K HA 0.535 4.855 4.320 0.000 0.000 0.253 218 K C -1.573 174.975 176.600 -0.086 0.000 0.932 218 K CA -0.634 55.616 56.287 -0.062 0.000 0.795 218 K CB 2.321 34.783 32.500 -0.062 0.000 1.159 218 K HN 0.165 nan 8.250 nan 0.000 0.424 219 A N 2.181 124.959 122.820 -0.071 0.000 2.414 219 A HA 0.452 4.772 4.320 0.000 0.000 0.306 219 A C -1.351 176.183 177.584 -0.082 0.000 1.054 219 A CA -0.651 51.326 52.037 -0.100 0.000 0.724 219 A CB 1.572 20.568 19.000 -0.007 0.000 1.267 219 A HN 0.789 nan 8.150 nan 0.000 0.418 220 E N 1.055 121.183 120.200 -0.119 0.000 2.199 220 E HA 0.549 4.899 4.350 0.000 0.000 0.265 220 E C -1.525 175.058 176.600 -0.028 0.000 0.882 220 E CA -0.457 55.900 56.400 -0.073 0.000 0.759 220 E CB 1.346 30.995 29.700 -0.084 0.000 1.148 220 E HN 0.700 nan 8.360 nan 0.000 0.412 221 C N 4.252 123.563 119.300 0.018 0.000 2.408 221 C HA 0.573 5.033 4.460 0.000 0.000 0.321 221 C C -0.552 174.452 174.990 0.024 0.000 1.245 221 C CA -0.935 58.124 59.018 0.068 0.000 1.523 221 C CB 0.454 28.244 27.740 0.082 0.000 2.178 221 C HN 0.660 nan 8.230 nan 0.000 0.488 222 N N 2.809 121.528 118.700 0.031 0.000 2.352 222 N HA 0.607 5.347 4.740 0.000 0.000 0.291 222 N C -1.409 174.105 175.510 0.007 0.000 1.040 222 N CA -0.254 52.801 53.050 0.008 0.000 0.864 222 N CB 1.935 40.423 38.487 0.003 0.000 1.440 222 N HN 0.568 nan 8.380 nan 0.000 0.483 223 I N 1.223 121.789 120.570 -0.007 0.000 2.436 223 I HA 0.512 4.682 4.170 0.000 0.000 0.289 223 I C -0.268 175.842 176.117 -0.012 0.000 1.010 223 I CA -0.917 60.376 61.300 -0.012 0.000 1.098 223 I CB 1.967 39.953 38.000 -0.025 0.000 1.266 223 I HN 0.397 nan 8.210 nan 0.000 0.434 224 A N 4.575 127.389 122.820 -0.009 0.000 2.303 224 A HA 0.800 5.120 4.320 0.000 0.000 0.320 224 A C 0.138 177.716 177.584 -0.009 0.000 1.192 224 A CA 0.099 52.130 52.037 -0.009 0.000 0.821 224 A CB 1.510 20.506 19.000 -0.007 0.000 1.188 224 A HN 0.915 nan 8.150 nan 0.000 0.492 225 S N 1.232 116.927 115.700 -0.009 0.000 3.827 225 S HA -0.224 4.246 4.470 0.000 0.000 0.631 225 S C 1.085 175.679 174.600 -0.009 0.000 2.191 225 S CA 1.579 59.774 58.200 -0.008 0.000 3.216 225 S CB -1.675 61.521 63.200 -0.007 0.000 0.287 225 S HN 2.360 nan 8.310 nan 0.000 1.176 226 S N 1.300 116.996 115.700 -0.007 0.000 2.557 226 S HA 0.537 5.007 4.470 0.000 0.000 0.223 226 S C 1.074 175.669 174.600 -0.008 0.000 0.969 226 S CA 0.641 58.837 58.200 -0.006 0.000 0.927 226 S CB 0.055 63.254 63.200 -0.002 0.000 0.806 226 S HN 1.469 nan 8.310 nan 0.000 0.489 227 G N 0.830 109.622 108.800 -0.013 0.000 2.631 227 G HA2 0.466 4.426 3.960 0.000 0.000 0.271 227 G HA3 0.466 4.426 3.960 0.000 0.000 0.271 227 G C -0.522 174.361 174.900 -0.028 0.000 1.302 227 G CA -0.449 44.641 45.100 -0.017 0.000 1.002 227 G HN 0.440 nan 8.290 nan 0.000 0.519 228 E N -1.199 118.980 120.200 -0.035 0.000 2.314 228 E HA 0.449 4.799 4.350 0.000 0.000 0.272 228 E C -1.116 175.433 176.600 -0.085 0.000 0.884 228 E CA -0.478 55.889 56.400 -0.054 0.000 0.753 228 E CB 2.565 32.278 29.700 0.020 0.000 1.213 228 E HN 0.288 nan 8.360 nan 0.000 0.432 229 I N 1.381 121.873 120.570 -0.131 0.000 2.499 229 I HA 0.257 4.427 4.170 0.000 0.000 0.288 229 I C -0.595 175.404 176.117 -0.196 0.000 1.048 229 I CA -0.575 60.625 61.300 -0.168 0.000 1.062 229 I CB 2.168 40.100 38.000 -0.113 0.000 1.238 229 I HN 0.246 nan 8.210 nan 0.000 0.426 230 S N 4.999 120.491 115.700 -0.347 0.000 2.456 230 S HA 0.622 5.092 4.470 0.000 0.000 0.316 230 S C -0.667 173.616 174.600 -0.529 0.000 1.089 230 S CA -0.571 57.221 58.200 -0.680 0.000 1.101 230 S CB 1.897 64.238 63.200 -1.431 0.000 0.995 230 S HN 0.407 nan 8.310 nan 0.000 0.468 231 V N 4.526 124.378 119.914 -0.104 0.000 2.876 231 V HA 0.685 4.805 4.120 0.000 0.000 0.312 231 V C -2.178 174.221 176.094 0.508 0.000 1.085 231 V CA -0.699 61.717 62.300 0.192 0.000 0.945 231 V CB 2.158 34.133 31.823 0.252 0.000 1.017 231 V HN 0.822 nan 8.190 nan 0.000 0.428 232 Y N 5.594 126.085 120.300 0.318 0.000 2.363 232 Y HA 0.846 5.396 4.550 0.000 0.000 0.325 232 Y C -0.284 175.749 175.900 0.221 0.000 0.984 232 Y CA -1.040 57.234 58.100 0.290 0.000 1.248 232 Y CB 1.118 39.730 38.460 0.254 0.000 1.116 232 Y HN 0.932 nan 8.280 nan 0.000 0.470 233 A N 3.548 126.575 122.820 0.344 0.000 2.355 233 A HA 0.570 4.890 4.320 0.000 0.000 0.317 233 A C 0.631 178.281 177.584 0.109 0.000 1.094 233 A CA -0.012 52.091 52.037 0.110 0.000 0.764 233 A CB 0.970 20.035 19.000 0.108 0.000 1.230 233 A HN 0.804 nan 8.150 nan 0.000 0.448 234 T N -1.058 113.487 114.554 -0.015 0.000 3.039 234 T HA 0.046 4.396 4.350 0.000 0.000 0.250 234 T C 1.388 176.116 174.700 0.046 0.000 1.052 234 T CA 1.212 63.329 62.100 0.029 0.000 1.125 234 T CB 0.032 68.875 68.868 -0.042 0.000 0.908 234 T HN 0.618 nan 8.240 nan 0.000 0.473 235 Q N -0.602 119.208 119.800 0.017 0.000 2.581 235 Q HA 0.350 4.690 4.340 0.000 0.000 0.222 235 Q C -0.442 175.565 176.000 0.012 0.000 0.904 235 Q CA 0.117 55.929 55.803 0.015 0.000 0.923 235 Q CB 0.896 29.633 28.738 -0.003 0.000 1.117 235 Q HN 0.325 nan 8.270 nan 0.000 0.618 236 I N 2.159 122.727 120.570 -0.004 0.000 2.533 236 I HA 0.360 4.530 4.170 0.000 0.000 0.290 236 I C -1.287 174.812 176.117 -0.030 0.000 1.056 236 I CA -0.812 60.477 61.300 -0.018 0.000 1.057 236 I CB 1.858 39.842 38.000 -0.027 0.000 1.240 236 I HN 0.188 nan 8.210 nan 0.000 0.423 237 L N 6.185 127.375 121.223 -0.055 0.000 2.409 237 L HA 0.580 4.920 4.340 0.000 0.000 0.272 237 L C -1.156 175.654 176.870 -0.101 0.000 0.980 237 L CA -0.064 54.725 54.840 -0.085 0.000 0.826 237 L CB 1.681 43.644 42.059 -0.162 0.000 1.268 237 L HN 0.436 nan 8.230 nan 0.000 0.407 238 D N 4.420 124.774 120.400 -0.077 0.000 2.441 238 D HA 0.642 5.282 4.640 0.000 0.000 0.231 238 D C -1.083 175.179 176.300 -0.063 0.000 1.073 238 D CA -0.057 53.901 54.000 -0.069 0.000 0.850 238 D CB 1.703 42.471 40.800 -0.054 0.000 1.062 238 D HN 0.730 nan 8.370 nan 0.000 0.524 239 A N 4.373 127.146 122.820 -0.077 0.000 2.273 239 A HA 0.576 4.896 4.320 0.000 0.000 0.315 239 A C -0.568 176.990 177.584 -0.045 0.000 1.256 239 A CA -0.801 51.196 52.037 -0.067 0.000 0.851 239 A CB 0.499 19.434 19.000 -0.108 0.000 1.172 239 A HN 0.537 nan 8.150 nan 0.000 0.508 240 N N 2.383 121.064 118.700 -0.031 0.000 2.346 240 N HA 0.569 5.309 4.740 0.000 0.000 0.289 240 N C -1.454 174.043 175.510 -0.021 0.000 1.027 240 N CA -0.167 52.868 53.050 -0.024 0.000 0.864 240 N CB 2.138 40.613 38.487 -0.020 0.000 1.370 240 N HN 0.540 nan 8.380 nan 0.000 0.481 241 I N 1.215 121.773 120.570 -0.020 0.000 2.533 241 I HA 0.360 4.530 4.170 0.000 0.000 0.290 241 I C -0.641 175.467 176.117 -0.014 0.000 1.056 241 I CA -0.961 60.328 61.300 -0.019 0.000 1.057 241 I CB 2.534 40.520 38.000 -0.024 0.000 1.240 241 I HN 0.049 nan 8.210 nan 0.000 0.423 242 V N 5.432 125.338 119.914 -0.013 0.000 2.340 242 V HA 0.886 5.006 4.120 0.000 0.000 0.277 242 V C 0.392 176.480 176.094 -0.009 0.000 1.017 242 V CA -0.070 62.224 62.300 -0.010 0.000 0.820 242 V CB 0.490 32.308 31.823 -0.009 0.000 1.028 242 V HN 1.130 nan 8.190 nan 0.000 0.436 243 G N 4.019 112.814 108.800 -0.008 0.000 2.270 243 G HA2 0.021 3.981 3.960 0.000 0.000 0.268 243 G HA3 0.021 3.981 3.960 0.000 0.000 0.268 243 G C 0.356 175.252 174.900 -0.007 0.000 1.312 243 G CA 0.047 45.143 45.100 -0.007 0.000 1.050 243 G HN 1.058 nan 8.290 nan 0.000 0.474 244 S N -0.140 115.557 115.700 -0.005 0.000 2.556 244 S HA 0.531 5.001 4.470 0.000 0.000 0.216 244 S C 1.334 175.930 174.600 -0.006 0.000 0.970 244 S CA 1.008 59.206 58.200 -0.003 0.000 0.912 244 S CB 0.321 63.522 63.200 0.001 0.000 0.790 244 S HN 1.837 nan 8.310 nan 0.000 0.504 245 G N 0.830 109.621 108.800 -0.015 0.000 2.653 245 G HA2 0.499 4.459 3.960 0.000 0.000 0.265 245 G HA3 0.499 4.459 3.960 0.000 0.000 0.265 245 G C -0.640 174.230 174.900 -0.050 0.000 1.237 245 G CA -0.597 44.487 45.100 -0.026 0.000 0.946 245 G HN 0.476 nan 8.290 nan 0.000 0.522 246 E N -1.109 119.032 120.200 -0.097 0.000 2.308 246 E HA 0.365 4.715 4.350 0.000 0.000 0.275 246 E C -1.004 175.374 176.600 -0.370 0.000 0.890 246 E CA -0.488 55.788 56.400 -0.207 0.000 0.754 246 E CB 2.591 32.170 29.700 -0.201 0.000 1.207 246 E HN 0.280 nan 8.360 nan 0.000 0.426 247 I N 3.355 123.725 120.570 -0.335 0.000 2.362 247 I HA 0.278 4.448 4.170 0.000 0.000 0.289 247 I C -0.515 175.445 176.117 -0.261 0.000 0.994 247 I CA -0.787 60.352 61.300 -0.269 0.000 1.158 247 I CB 0.787 38.742 38.000 -0.075 0.000 1.315 247 I HN 0.360 nan 8.210 nan 0.000 0.451 248 H N 6.615 125.761 119.070 0.127 0.000 2.481 248 H HA 0.395 4.951 4.556 -0.000 0.000 0.333 248 H C -1.143 174.421 175.328 0.393 0.000 1.066 248 H CA -0.531 55.659 56.048 0.237 0.000 1.209 248 H CB 1.502 31.402 29.762 0.229 0.000 1.445 248 H HN 0.546 nan 8.280 nan 0.000 0.488 249 Y N 0.732 121.242 120.300 0.350 0.000 2.536 249 Y HA 0.584 5.134 4.550 -0.000 0.000 0.347 249 Y C -0.783 175.282 175.900 0.274 0.000 1.000 249 Y CA -1.272 57.037 58.100 0.348 0.000 1.051 249 Y CB 1.670 40.258 38.460 0.212 0.000 1.259 249 Y HN 0.558 nan 8.280 nan 0.000 0.468 250 K N 1.519 122.110 120.400 0.318 0.000 2.378 250 K HA 0.936 5.256 4.320 0.000 0.000 0.244 250 K C -0.191 176.568 176.600 0.266 0.000 1.039 250 K CA -0.819 55.475 56.287 0.013 0.000 0.863 250 K CB 1.929 34.249 32.500 -0.299 0.000 1.326 250 K HN 1.621 nan 8.250 nan 0.000 0.460 251 G N 0.391 109.278 108.800 0.144 0.000 2.710 251 G HA2 -0.103 3.857 3.960 0.000 0.000 0.668 251 G HA3 -0.103 3.857 3.960 0.000 0.000 0.668 251 G C -1.408 173.631 174.900 0.231 0.000 1.320 251 G CA -0.308 44.992 45.100 0.333 0.000 0.860 251 G HN 0.682 nan 8.290 nan 0.000 0.538 252 D N 1.672 122.197 120.400 0.210 0.000 2.943 252 D HA 0.320 4.960 4.640 0.000 0.000 0.347 252 D C -1.831 174.567 176.300 0.163 0.000 1.305 252 D CA -0.527 53.576 54.000 0.173 0.000 0.870 252 D CB 1.205 42.069 40.800 0.108 0.000 1.081 252 D HN 0.406 nan 8.370 nan 0.000 0.492 253 P HA 0.201 nan 4.420 nan 0.000 0.277 253 P C -0.178 177.173 177.300 0.084 0.000 1.271 253 P CA -0.354 62.813 63.100 0.113 0.000 0.795 253 P CB 1.568 33.323 31.700 0.093 0.000 1.101 254 E N 0.233 120.456 120.200 0.038 0.000 2.180 254 E HA 0.305 4.655 4.350 0.000 0.000 0.283 254 E C -0.240 176.344 176.600 -0.026 0.000 1.061 254 E CA -0.349 56.061 56.400 0.016 0.000 0.861 254 E CB 0.460 30.165 29.700 0.009 0.000 1.056 254 E HN 0.358 nan 8.360 nan 0.000 0.407 255 I N 2.315 122.855 120.570 -0.050 0.000 2.353 255 I HA 0.147 4.317 4.170 0.000 0.000 0.293 255 I C -0.612 175.458 176.117 -0.078 0.000 0.992 255 I CA -0.294 60.929 61.300 -0.129 0.000 1.268 255 I CB 1.065 38.908 38.000 -0.262 0.000 1.387 255 I HN 0.356 nan 8.210 nan 0.000 0.478 256 S N 7.075 122.727 115.700 -0.081 0.000 2.433 256 S HA 0.447 4.917 4.470 0.000 0.000 0.310 256 S C -0.724 173.839 174.600 -0.062 0.000 1.097 256 S CA -0.752 57.416 58.200 -0.054 0.000 1.103 256 S CB 1.101 64.275 63.200 -0.044 0.000 0.992 256 S HN 0.468 nan 8.310 nan 0.000 0.469 257 K N 1.655 122.029 120.400 -0.043 0.000 2.164 257 K HA 0.652 4.972 4.320 0.000 0.000 0.258 257 K C -0.547 176.038 176.600 -0.024 0.000 0.951 257 K CA -0.593 55.672 56.287 -0.037 0.000 0.844 257 K CB 1.749 34.238 32.500 -0.019 0.000 1.099 257 K HN 0.470 nan 8.250 nan 0.000 0.435 258 S N 3.607 119.293 115.700 -0.023 0.000 2.706 258 S HA 0.499 4.969 4.470 0.000 0.000 0.270 258 S C -1.007 173.584 174.600 -0.014 0.000 1.163 258 S CA -0.680 57.511 58.200 -0.016 0.000 1.042 258 S CB 0.275 63.464 63.200 -0.018 0.000 1.079 258 S HN 0.562 nan 8.310 nan 0.000 0.474 262 S N -0.657 115.043 115.700 0.001 0.000 2.631 262 S HA 0.411 4.881 4.470 0.000 0.000 0.217 262 S C 1.295 175.898 174.600 0.005 0.000 0.958 262 S CA 0.724 58.927 58.200 0.004 0.000 0.920 262 S CB -0.083 63.120 63.200 0.005 0.000 0.776 262 S HN 1.354 nan 8.310 nan 0.000 0.517 263 G N 1.363 110.163 108.800 0.000 0.000 2.631 263 G HA2 0.479 4.439 3.960 0.000 0.000 0.271 263 G HA3 0.479 4.439 3.960 0.000 0.000 0.271 263 G C -0.301 174.599 174.900 0.000 0.000 1.302 263 G CA 0.063 45.160 45.100 -0.004 0.000 1.002 263 G HN 0.961 nan 8.290 nan 0.000 0.519 264 S N -1.827 113.869 115.700 -0.007 0.000 2.570 264 S HA 0.631 5.101 4.470 0.000 0.000 0.270 264 S C -1.065 173.533 174.600 -0.003 0.000 1.149 264 S CA -0.877 57.327 58.200 0.008 0.000 0.837 264 S CB 1.557 64.775 63.200 0.029 0.000 1.124 264 S HN 0.553 nan 8.310 nan 0.000 0.465 265 I N 2.841 123.434 120.570 0.037 0.000 2.433 265 I HA 0.504 4.674 4.170 0.000 0.000 0.292 265 I C -0.863 175.343 176.117 0.149 0.000 1.001 265 I CA -0.618 60.732 61.300 0.082 0.000 1.119 265 I CB 1.750 39.804 38.000 0.090 0.000 1.289 265 I HN 0.837 nan 8.210 nan 0.000 0.438 266 N N 5.702 124.527 118.700 0.208 0.000 2.264 266 N HA 0.322 5.062 4.740 0.000 0.000 0.288 266 N C -1.494 174.080 175.510 0.106 0.000 1.094 266 N CA -0.967 52.189 53.050 0.176 0.000 0.817 266 N CB 2.548 41.134 38.487 0.164 0.000 1.604 266 N HN 0.486 nan 8.380 nan 0.000 0.473 267 K N 1.138 121.460 120.400 -0.129 0.000 2.143 267 K HA 0.507 4.827 4.320 0.000 0.000 0.272 267 K C -0.444 175.988 176.600 -0.279 0.000 1.001 267 K CA -0.645 55.299 56.287 -0.571 0.000 0.915 267 K CB 1.029 33.124 32.500 -0.675 0.000 1.047 267 K HN 0.528 nan 8.250 nan 0.000 0.458 268 V N -1.067 118.674 119.914 -0.290 0.000 3.001 268 V HA 0.530 4.650 4.120 0.000 0.000 0.314 268 V C -0.237 175.696 176.094 -0.268 0.000 1.099 268 V CA -1.163 61.003 62.300 -0.224 0.000 0.989 268 V CB 1.487 33.180 31.823 -0.217 0.000 1.040 268 V HN 0.580 nan 8.190 nan 0.000 0.434 269 K N 0.000 120.262 120.400 -0.230 0.000 2.780 269 K HA 0.000 4.320 4.320 0.000 0.000 0.191 269 K CA 0.000 56.155 56.287 -0.219 0.000 0.838 269 K CB 0.000 32.404 32.500 -0.159 0.000 1.064 269 K HN 0.000 nan 8.250 nan 0.000 0.543