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 3iwp_1_B DATA FIRST_RESID 24 DATA SEQUENCE NGFLMEVcVD SVESAVNAER GGADRIELcS GLSEGGTTPS MGVLQVVKQS DATA SEQUENCE VQIPVFVMIR PRGGDFLYSD REIEVMKADI RLAKLYGADG LVFGALTEDG DATA SEQUENCE HIDKELCMSL MAICRPLPVT FHRAFDMVHD PMAALETLLT LGFERVLTSG DATA SEQUENCE CDSSALEGLP LIKRLIEQAK GRIVVMPGGG ITDRNLQRIL EGSGATEFHC DATA SEQUENCE SARSTRDSGM KFRNSSVAMG XXXXCSEYSL KVTDVTKVRT LNAIAKNI 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 N HA 0.000 nan 4.740 nan 0.000 0.220 24 N C 0.000 175.436 175.510 -0.124 0.000 1.280 24 N CA 0.000 53.044 53.050 -0.010 0.000 0.885 24 N CB 0.000 38.522 38.487 0.058 0.000 1.341 25 G N 0.691 109.403 108.800 -0.147 0.000 2.932 25 G HA2 0.156 4.120 3.960 0.008 0.000 0.180 25 G HA3 0.156 4.120 3.960 0.008 0.000 0.180 25 G C -1.383 173.162 174.900 -0.592 0.000 1.072 25 G CA -0.312 44.605 45.100 -0.305 0.000 0.997 25 G HN 0.411 nan 8.290 nan 0.000 0.541 26 F N -0.285 119.696 119.950 0.051 0.000 2.604 26 F HA 0.579 5.111 4.527 0.008 0.000 0.316 26 F C 0.216 176.034 175.800 0.030 0.000 1.136 26 F CA -1.131 56.923 58.000 0.090 0.000 0.989 26 F CB 1.878 40.989 39.000 0.183 0.000 1.258 26 F HN 0.075 nan 8.300 nan 0.000 0.451 27 L N 4.374 125.692 121.223 0.158 0.000 2.307 27 L HA 0.576 4.921 4.340 0.008 0.000 0.284 27 L C -0.504 176.180 176.870 -0.311 0.000 1.023 27 L CA -0.668 54.144 54.840 -0.047 0.000 0.810 27 L CB 1.990 44.002 42.059 -0.079 0.000 1.231 27 L HN 0.651 nan 8.230 nan 0.000 0.423 28 M N 4.147 123.491 119.600 -0.427 0.000 2.149 28 M HA 0.320 4.804 4.480 0.008 0.000 0.342 28 M C -0.596 175.385 176.300 -0.531 0.000 1.068 28 M CA -0.310 54.495 55.300 -0.825 0.000 0.991 28 M CB 1.417 33.681 32.600 -0.560 0.000 1.596 28 M HN 0.579 nan 8.290 nan 0.000 0.439 29 E N 3.982 123.835 120.200 -0.578 0.000 2.179 29 E HA 0.597 4.952 4.350 0.008 0.000 0.275 29 E C -1.861 174.433 176.600 -0.511 0.000 0.945 29 E CA -0.766 55.368 56.400 -0.444 0.000 0.792 29 E CB 1.801 31.281 29.700 -0.367 0.000 1.125 29 E HN 0.588 nan 8.360 nan 0.000 0.397 30 V N 4.150 123.821 119.914 -0.405 0.000 2.577 30 V HA 0.208 4.333 4.120 0.008 0.000 0.303 30 V C -0.146 175.795 176.094 -0.255 0.000 1.042 30 V CA -1.013 61.079 62.300 -0.346 0.000 0.872 30 V CB 1.549 33.264 31.823 -0.180 0.000 0.998 30 V HN 0.896 nan 8.190 nan 0.000 0.423 31 c N 4.653 123.123 118.600 -0.217 0.000 2.644 31 c HA 0.650 5.225 4.570 0.008 0.000 0.417 31 c C 0.375 174.460 174.090 -0.007 0.000 1.304 31 c CA 0.124 56.443 56.329 -0.018 0.000 2.035 31 c CB 0.347 42.919 42.510 0.104 0.000 2.673 31 c HN 0.718 nan 8.230 nan 0.000 0.602 32 V N 3.964 123.888 119.914 0.017 0.000 3.087 32 V HA 0.366 4.491 4.120 0.008 0.000 0.306 32 V C -0.212 175.898 176.094 0.027 0.000 1.187 32 V CA -0.201 62.107 62.300 0.014 0.000 0.999 32 V CB 2.341 34.165 31.823 0.003 0.000 1.049 32 V HN 0.877 nan 8.190 nan 0.000 0.431 33 D N 0.437 120.849 120.400 0.021 0.000 2.469 33 D HA 0.231 4.876 4.640 0.008 0.000 0.240 33 D C 0.456 176.765 176.300 0.015 0.000 1.087 33 D CA 1.101 55.114 54.000 0.021 0.000 0.876 33 D CB 1.129 41.939 40.800 0.018 0.000 1.160 33 D HN 0.698 nan 8.370 nan 0.000 0.497 34 S N -1.674 114.034 115.700 0.013 0.000 2.638 34 S HA 0.343 4.818 4.470 0.008 0.000 0.274 34 S C 0.884 175.489 174.600 0.009 0.000 1.157 34 S CA -0.588 57.617 58.200 0.009 0.000 0.826 34 S CB 1.546 64.750 63.200 0.007 0.000 1.139 34 S HN -0.219 nan 8.310 nan 0.000 0.474 35 V N 1.208 121.125 119.914 0.007 0.000 2.427 35 V HA -0.120 4.005 4.120 0.008 0.000 0.248 35 V C 2.738 178.836 176.094 0.006 0.000 1.051 35 V CA 2.410 64.714 62.300 0.007 0.000 1.048 35 V CB -1.133 30.693 31.823 0.005 0.000 0.666 35 V HN 1.044 nan 8.190 nan 0.000 0.456 36 E N 0.199 120.403 120.200 0.006 0.000 2.118 36 E HA -0.217 4.138 4.350 0.008 0.000 0.195 36 E C 2.292 178.895 176.600 0.005 0.000 0.992 36 E CA 1.708 58.111 56.400 0.006 0.000 0.804 36 E CB -0.127 29.577 29.700 0.007 0.000 0.741 36 E HN 0.555 nan 8.360 nan 0.000 0.458 37 S N -0.017 115.686 115.700 0.005 0.000 2.357 37 S HA -0.070 4.405 4.470 0.008 0.000 0.221 37 S C 1.969 176.568 174.600 -0.002 0.000 1.031 37 S CA 0.774 58.975 58.200 0.002 0.000 0.982 37 S CB -0.256 62.946 63.200 0.004 0.000 0.853 37 S HN 0.508 nan 8.310 nan 0.000 0.458 38 A N 1.279 124.100 122.820 0.001 0.000 1.873 38 A HA -0.126 4.199 4.320 0.008 0.000 0.218 38 A C 2.336 179.919 177.584 -0.001 0.000 1.193 38 A CA 1.968 54.005 52.037 0.000 0.000 0.629 38 A CB -1.159 17.846 19.000 0.008 0.000 0.826 38 A HN 0.343 nan 8.150 nan 0.000 0.447 39 V N 0.746 120.661 119.914 0.002 0.000 2.261 39 V HA -0.285 3.840 4.120 0.008 0.000 0.246 39 V C 2.371 178.465 176.094 -0.001 0.000 1.047 39 V CA 2.263 64.564 62.300 0.002 0.000 1.015 39 V CB -1.107 30.719 31.823 0.004 0.000 0.642 39 V HN 0.575 nan 8.190 nan 0.000 0.446 40 N N 0.650 119.350 118.700 -0.001 0.000 2.061 40 N HA -0.201 4.544 4.740 0.008 0.000 0.193 40 N C 1.874 177.380 175.510 -0.006 0.000 1.030 40 N CA 1.912 54.961 53.050 -0.002 0.000 0.856 40 N CB -0.785 37.702 38.487 0.000 0.000 1.023 40 N HN 0.500 nan 8.380 nan 0.000 0.424 41 A N 1.095 123.907 122.820 -0.013 0.000 1.859 41 A HA -0.247 4.078 4.320 0.008 0.000 0.217 41 A C 2.185 179.755 177.584 -0.023 0.000 1.198 41 A CA 2.017 54.039 52.037 -0.024 0.000 0.629 41 A CB -0.899 18.079 19.000 -0.038 0.000 0.830 41 A HN 0.490 nan 8.150 nan 0.000 0.446 42 E N -0.752 119.437 120.200 -0.018 0.000 2.058 42 E HA -0.272 4.083 4.350 0.008 0.000 0.194 42 E C 2.244 178.840 176.600 -0.008 0.000 0.997 42 E CA 1.470 57.862 56.400 -0.015 0.000 0.801 42 E CB -0.122 29.573 29.700 -0.007 0.000 0.746 42 E HN 0.487 nan 8.360 nan 0.000 0.450 43 R N -0.576 119.922 120.500 -0.004 0.000 2.193 43 R HA -0.067 4.278 4.340 0.008 0.000 0.229 43 R C 1.993 178.294 176.300 0.001 0.000 1.110 43 R CA 1.344 57.444 56.100 0.000 0.000 0.988 43 R CB -0.266 30.035 30.300 0.002 0.000 0.871 43 R HN 0.244 nan 8.270 nan 0.000 0.458 44 G N -2.223 106.576 108.800 -0.001 0.000 2.939 44 G HA2 0.214 4.179 3.960 0.008 0.000 0.210 44 G HA3 0.214 4.179 3.960 0.008 0.000 0.210 44 G C 0.752 175.655 174.900 0.005 0.000 1.160 44 G CA 0.314 45.416 45.100 0.003 0.000 0.770 44 G HN 0.492 nan 8.290 nan 0.000 0.543 45 G N -1.334 107.466 108.800 -0.001 0.000 2.175 45 G HA2 0.191 4.156 3.960 0.008 0.000 0.182 45 G HA3 0.191 4.156 3.960 0.008 0.000 0.182 45 G C 0.462 175.352 174.900 -0.017 0.000 1.003 45 G CA 0.065 45.165 45.100 0.001 0.000 0.666 45 G HN 1.199 nan 8.290 nan 0.000 0.506 46 A N 0.311 123.109 122.820 -0.037 0.000 2.462 46 A HA 0.526 4.851 4.320 0.008 0.000 0.243 46 A C 1.107 178.644 177.584 -0.079 0.000 1.076 46 A CA 0.868 52.857 52.037 -0.080 0.000 0.773 46 A CB 0.297 19.238 19.000 -0.097 0.000 1.010 46 A HN 0.239 nan 8.150 nan 0.000 0.493 47 D N 0.256 120.588 120.400 -0.114 0.000 2.346 47 D HA 0.071 4.716 4.640 0.008 0.000 0.206 47 D C 0.670 176.900 176.300 -0.116 0.000 1.001 47 D CA 0.800 54.742 54.000 -0.096 0.000 0.871 47 D CB 0.400 41.141 40.800 -0.098 0.000 0.943 47 D HN 0.560 nan 8.370 nan 0.000 0.518 48 R N 0.777 121.179 120.500 -0.164 0.000 2.629 48 R HA 0.388 4.733 4.340 0.008 0.000 0.266 48 R C -1.621 174.570 176.300 -0.181 0.000 1.051 48 R CA -0.515 55.471 56.100 -0.190 0.000 0.895 48 R CB 1.821 31.920 30.300 -0.335 0.000 1.246 48 R HN -0.057 nan 8.270 nan 0.000 0.459 49 I N -0.807 119.696 120.570 -0.112 0.000 2.689 49 I HA 0.563 4.738 4.170 0.008 0.000 0.299 49 I C -0.792 175.320 176.117 -0.009 0.000 1.059 49 I CA -0.857 60.397 61.300 -0.078 0.000 1.055 49 I CB 2.224 40.205 38.000 -0.032 0.000 1.243 49 I HN 0.601 nan 8.210 nan 0.000 0.425 50 E N 5.017 125.218 120.200 0.001 0.000 2.175 50 E HA 0.461 4.816 4.350 0.008 0.000 0.278 50 E C -1.522 175.134 176.600 0.094 0.000 0.969 50 E CA -0.861 55.601 56.400 0.103 0.000 0.796 50 E CB 2.086 31.867 29.700 0.134 0.000 1.104 50 E HN 0.660 nan 8.360 nan 0.000 0.395 51 L N 5.248 126.541 121.223 0.116 0.000 2.268 51 L HA 0.279 4.624 4.340 0.008 0.000 0.289 51 L C -0.910 176.017 176.870 0.095 0.000 1.064 51 L CA -0.583 54.310 54.840 0.087 0.000 0.824 51 L CB 0.390 42.497 42.059 0.080 0.000 1.202 51 L HN 0.693 nan 8.230 nan 0.000 0.433 52 c N 1.839 120.488 118.600 0.082 0.000 3.335 52 c HA 0.293 4.867 4.570 0.008 0.000 0.217 52 c C 0.915 175.042 174.090 0.063 0.000 1.330 52 c CA -1.299 55.082 56.329 0.087 0.000 1.470 52 c CB -0.920 41.651 42.510 0.103 0.000 1.806 52 c HN 0.846 nan 8.230 nan 0.000 0.468 53 S N 1.032 116.763 115.700 0.052 0.000 2.540 53 S HA 0.332 4.807 4.470 0.008 0.000 0.272 53 S C 1.173 175.795 174.600 0.036 0.000 1.357 53 S CA 1.180 59.402 58.200 0.037 0.000 1.011 53 S CB -0.028 63.189 63.200 0.029 0.000 0.852 53 S HN 2.444 nan 8.310 nan 0.000 0.535 54 G N 0.913 109.728 108.800 0.026 0.000 2.338 54 G HA2 -0.174 3.791 3.960 0.008 0.000 0.296 54 G HA3 -0.174 3.791 3.960 0.008 0.000 0.296 54 G C 0.378 175.293 174.900 0.025 0.000 1.040 54 G CA 0.174 45.286 45.100 0.021 0.000 1.004 54 G HN 0.711 nan 8.290 nan 0.000 0.509 55 L N 0.395 121.634 121.223 0.028 0.000 2.127 55 L HA -0.067 4.278 4.340 0.008 0.000 0.211 55 L C 2.828 179.712 176.870 0.024 0.000 1.089 55 L CA 2.291 57.150 54.840 0.032 0.000 0.757 55 L CB -1.385 40.694 42.059 0.035 0.000 0.899 55 L HN 0.459 nan 8.230 nan 0.000 0.434 56 S N 0.124 115.834 115.700 0.016 0.000 2.400 56 S HA -0.221 4.254 4.470 0.008 0.000 0.234 56 S C 1.257 175.861 174.600 0.008 0.000 1.049 56 S CA 1.731 59.937 58.200 0.010 0.000 1.039 56 S CB -0.235 62.967 63.200 0.004 0.000 0.856 56 S HN 0.663 nan 8.310 nan 0.000 0.465 57 E N -0.668 119.537 120.200 0.008 0.000 2.569 57 E HA 0.442 4.797 4.350 0.008 0.000 0.205 57 E C 0.870 177.472 176.600 0.004 0.000 1.006 57 E CA 0.302 56.703 56.400 0.001 0.000 0.985 57 E CB 0.434 30.131 29.700 -0.006 0.000 1.060 57 E HN 0.413 nan 8.360 nan 0.000 0.460 58 G N 0.959 109.767 108.800 0.014 0.000 2.157 58 G HA2 -0.146 3.819 3.960 0.008 0.000 0.248 58 G HA3 -0.146 3.819 3.960 0.008 0.000 0.248 58 G C 0.551 175.461 174.900 0.017 0.000 0.979 58 G CA -0.019 45.089 45.100 0.015 0.000 0.650 58 G HN 1.036 nan 8.290 nan 0.000 0.529 59 G N -1.529 107.290 108.800 0.032 0.000 3.338 59 G HA2 0.531 4.496 3.960 0.008 0.000 0.686 59 G HA3 0.531 4.496 3.960 0.008 0.000 0.686 59 G C -0.044 174.893 174.900 0.061 0.000 1.053 59 G CA 0.539 45.670 45.100 0.051 0.000 0.852 59 G HN 2.384 nan 8.290 nan 0.000 0.545 60 T N -1.121 113.470 114.554 0.062 0.000 2.910 60 T HA 0.812 5.167 4.350 0.008 0.000 0.287 60 T C 0.586 175.329 174.700 0.070 0.000 1.050 60 T CA 0.103 62.244 62.100 0.068 0.000 1.011 60 T CB 1.962 70.857 68.868 0.046 0.000 1.195 60 T HN 1.926 nan 8.240 nan 0.000 0.540 61 T N 2.941 117.534 114.554 0.064 0.000 2.853 61 T HA 0.363 4.718 4.350 0.008 0.000 0.298 61 T C -2.083 172.643 174.700 0.044 0.000 0.978 61 T CA -1.190 60.946 62.100 0.060 0.000 1.152 61 T CB -0.311 68.583 68.868 0.044 0.000 0.914 61 T HN 0.558 nan 8.240 nan 0.000 0.539 62 P HA 0.194 nan 4.420 nan 0.000 0.274 62 P C -0.197 177.113 177.300 0.016 0.000 1.256 62 P CA -0.530 62.589 63.100 0.031 0.000 0.795 62 P CB 0.424 32.147 31.700 0.038 0.000 1.038 63 S N 0.603 116.303 115.700 0.000 0.000 2.568 63 S HA 0.064 4.539 4.470 0.008 0.000 0.282 63 S C 1.523 176.101 174.600 -0.038 0.000 1.338 63 S CA -0.507 57.681 58.200 -0.021 0.000 1.045 63 S CB -0.020 63.162 63.200 -0.030 0.000 0.873 63 S HN 0.240 nan 8.310 nan 0.000 0.516 64 M N 2.737 122.293 119.600 -0.072 0.000 2.279 64 M HA -0.006 4.479 4.480 0.008 0.000 0.264 64 M C 2.210 178.382 176.300 -0.213 0.000 1.062 64 M CA 1.471 56.679 55.300 -0.152 0.000 1.099 64 M CB -2.105 30.341 32.600 -0.258 0.000 1.394 64 M HN 0.988 nan 8.290 nan 0.000 0.426 65 G N -0.803 107.900 108.800 -0.161 0.000 2.484 65 G HA2 0.010 3.975 3.960 0.008 0.000 0.218 65 G HA3 0.010 3.975 3.960 0.008 0.000 0.218 65 G C 1.546 176.399 174.900 -0.078 0.000 1.130 65 G CA 0.662 45.681 45.100 -0.134 0.000 0.784 65 G HN 0.401 nan 8.290 nan 0.000 0.543 66 V N 0.495 120.379 119.914 -0.050 0.000 2.535 66 V HA 0.047 4.172 4.120 0.008 0.000 0.246 66 V C 2.597 178.685 176.094 -0.010 0.000 1.045 66 V CA 0.634 62.921 62.300 -0.021 0.000 1.058 66 V CB -0.414 31.406 31.823 -0.005 0.000 0.689 66 V HN 0.315 nan 8.190 nan 0.000 0.461 67 L N -0.164 121.053 121.223 -0.010 0.000 1.989 67 L HA -0.286 4.059 4.340 0.008 0.000 0.211 67 L C 2.847 179.727 176.870 0.017 0.000 1.071 67 L CA 2.028 56.880 54.840 0.019 0.000 0.749 67 L CB -0.295 41.789 42.059 0.042 0.000 0.890 67 L HN 0.387 nan 8.230 nan 0.000 0.431 68 Q N -1.070 118.718 119.800 -0.020 0.000 2.045 68 Q HA -0.241 4.104 4.340 0.008 0.000 0.206 68 Q C 2.104 178.105 176.000 0.002 0.000 0.991 68 Q CA 2.192 57.990 55.803 -0.008 0.000 0.851 68 Q CB -0.206 28.491 28.738 -0.068 0.000 0.911 68 Q HN 0.443 nan 8.270 nan 0.000 0.418 69 V N -0.076 119.832 119.914 -0.011 0.000 2.358 69 V HA -0.197 3.928 4.120 0.008 0.000 0.246 69 V C 2.234 178.333 176.094 0.008 0.000 1.047 69 V CA 1.210 63.509 62.300 -0.002 0.000 1.035 69 V CB -0.446 31.372 31.823 -0.008 0.000 0.658 69 V HN 0.175 nan 8.190 nan 0.000 0.452 70 V N -0.148 119.773 119.914 0.012 0.000 2.295 70 V HA -0.264 3.861 4.120 0.008 0.000 0.246 70 V C 2.556 178.666 176.094 0.027 0.000 1.049 70 V CA 2.133 64.445 62.300 0.019 0.000 1.024 70 V CB -0.617 31.220 31.823 0.024 0.000 0.648 70 V HN 0.440 nan 8.190 nan 0.000 0.447 71 K N 0.104 120.525 120.400 0.034 0.000 2.211 71 K HA -0.167 4.158 4.320 0.008 0.000 0.204 71 K C 1.967 178.587 176.600 0.033 0.000 1.047 71 K CA 1.415 57.727 56.287 0.041 0.000 0.935 71 K CB -0.272 32.260 32.500 0.054 0.000 0.728 71 K HN 0.538 nan 8.250 nan 0.000 0.452 72 Q N -1.159 118.657 119.800 0.026 0.000 2.280 72 Q HA 0.147 4.492 4.340 0.008 0.000 0.202 72 Q C 0.168 176.178 176.000 0.017 0.000 0.903 72 Q CA 0.146 55.962 55.803 0.022 0.000 0.948 72 Q CB 0.666 29.415 28.738 0.019 0.000 1.058 72 Q HN 0.139 nan 8.270 nan 0.000 0.493 73 S N -1.166 114.544 115.700 0.017 0.000 2.687 73 S HA 0.202 4.677 4.470 0.008 0.000 0.247 73 S C -0.099 174.509 174.600 0.014 0.000 1.050 73 S CA -0.222 57.986 58.200 0.013 0.000 1.063 73 S CB 1.587 64.794 63.200 0.011 0.000 1.039 73 S HN -0.030 nan 8.310 nan 0.000 0.580 74 V N 1.882 121.806 119.914 0.017 0.000 2.971 74 V HA 0.354 4.479 4.120 0.008 0.000 0.309 74 V C -0.413 175.693 176.094 0.020 0.000 1.130 74 V CA -0.544 61.766 62.300 0.016 0.000 0.964 74 V CB 2.381 34.214 31.823 0.017 0.000 1.029 74 V HN 0.087 nan 8.190 nan 0.000 0.427 75 Q N 2.113 121.923 119.800 0.017 0.000 2.391 75 Q HA 0.249 4.594 4.340 0.008 0.000 0.211 75 Q C 0.599 176.613 176.000 0.023 0.000 0.908 75 Q CA 0.406 56.220 55.803 0.019 0.000 0.920 75 Q CB 0.734 29.480 28.738 0.014 0.000 1.056 75 Q HN 0.824 nan 8.270 nan 0.000 0.523 76 I N -0.342 120.240 120.570 0.019 0.000 2.823 76 I HA 0.310 4.485 4.170 0.008 0.000 0.290 76 I C -2.305 173.838 176.117 0.043 0.000 1.091 76 I CA -2.430 58.881 61.300 0.018 0.000 1.365 76 I CB 0.035 38.033 38.000 -0.005 0.000 1.427 76 I HN -0.244 nan 8.210 nan 0.000 0.583 77 P HA 0.093 nan 4.420 nan 0.000 0.268 77 P C -0.723 176.677 177.300 0.167 0.000 1.204 77 P CA -0.078 63.106 63.100 0.140 0.000 0.768 77 P CB 0.728 32.552 31.700 0.206 0.000 0.842 78 V N 5.045 125.085 119.914 0.210 0.000 2.313 78 V HA 0.266 4.391 4.120 0.008 0.000 0.278 78 V C -0.086 176.209 176.094 0.336 0.000 1.017 78 V CA -0.384 62.042 62.300 0.211 0.000 0.823 78 V CB -0.249 31.646 31.823 0.120 0.000 1.010 78 V HN 0.324 nan 8.190 nan 0.000 0.443 79 F N 3.628 123.599 119.950 0.035 0.000 2.384 79 F HA 0.547 5.076 4.527 0.003 0.000 0.338 79 F C 0.370 176.210 175.800 0.066 0.000 1.103 79 F CA -0.717 57.315 58.000 0.053 0.000 1.157 79 F CB 1.640 40.675 39.000 0.058 0.000 1.167 79 F HN 0.148 nan 8.300 nan 0.000 0.529 80 V N 4.920 124.948 119.914 0.191 0.000 2.513 80 V HA 0.347 4.472 4.120 0.008 0.000 0.299 80 V C -0.124 176.070 176.094 0.168 0.000 1.035 80 V CA -0.929 61.460 62.300 0.148 0.000 0.889 80 V CB 1.772 33.652 31.823 0.095 0.000 0.988 80 V HN 0.716 nan 8.190 nan 0.000 0.440 81 M N 6.380 126.079 119.600 0.164 0.000 2.180 81 M HA 0.492 4.977 4.480 0.008 0.000 0.358 81 M C -0.953 175.446 176.300 0.165 0.000 1.233 81 M CA 0.423 55.838 55.300 0.192 0.000 1.114 81 M CB 0.617 33.326 32.600 0.182 0.000 1.594 81 M HN 0.386 nan 8.290 nan 0.000 0.467 82 I N 6.409 127.103 120.570 0.206 0.000 2.503 82 I HA 0.427 4.602 4.170 0.008 0.000 0.277 82 I C -0.569 175.643 176.117 0.158 0.000 1.078 82 I CA 0.014 61.395 61.300 0.134 0.000 1.184 82 I CB -0.273 37.781 38.000 0.090 0.000 1.353 82 I HN 0.724 nan 8.210 nan 0.000 0.490 83 R N 6.932 127.507 120.500 0.125 0.000 2.518 83 R HA 0.326 4.671 4.340 0.008 0.000 0.296 83 R C -2.088 174.247 176.300 0.060 0.000 1.080 83 R CA -1.141 55.050 56.100 0.153 0.000 0.922 83 R CB 3.085 33.530 30.300 0.241 0.000 1.184 83 R HN 0.092 nan 8.270 nan 0.000 0.445 84 P HA -0.073 nan 4.420 nan 0.000 0.233 84 P C -0.585 176.740 177.300 0.041 0.000 1.167 84 P CA 0.682 63.771 63.100 -0.019 0.000 0.770 84 P CB 0.414 32.061 31.700 -0.088 0.000 0.837 85 R N -3.644 116.909 120.500 0.088 0.000 2.829 85 R HA 0.552 4.897 4.340 0.008 0.000 0.283 85 R C -0.124 176.196 176.300 0.033 0.000 1.013 85 R CA -0.820 55.315 56.100 0.058 0.000 0.848 85 R CB -0.409 29.921 30.300 0.050 0.000 1.291 85 R HN -0.149 nan 8.270 nan 0.000 0.496 86 G N -0.224 108.568 108.800 -0.013 0.000 2.712 86 G HA2 0.436 4.401 3.960 0.008 0.000 0.258 86 G HA3 0.436 4.401 3.960 0.008 0.000 0.258 86 G C 0.593 175.405 174.900 -0.148 0.000 1.241 86 G CA 0.239 45.299 45.100 -0.067 0.000 0.923 86 G HN 1.343 nan 8.290 nan 0.000 0.548 87 G N -0.075 108.593 108.800 -0.219 0.000 2.527 87 G HA2 0.089 4.054 3.960 0.008 0.000 0.227 87 G HA3 0.089 4.054 3.960 0.008 0.000 0.227 87 G C 0.051 174.600 174.900 -0.584 0.000 1.291 87 G CA 0.712 45.642 45.100 -0.283 0.000 0.904 87 G HN 1.478 nan 8.290 nan 0.000 0.577 88 D N -0.510 119.593 120.400 -0.496 0.000 2.349 88 D HA 0.438 5.083 4.640 0.008 0.000 0.239 88 D C 0.563 176.254 176.300 -1.015 0.000 1.315 88 D CA 0.032 53.652 54.000 -0.633 0.000 0.937 88 D CB 0.010 40.648 40.800 -0.271 0.000 1.133 88 D HN 0.453 nan 8.370 nan 0.000 0.489 89 F N -1.189 118.581 119.950 -0.300 0.000 2.908 89 F HA 0.268 4.798 4.527 0.006 0.000 0.328 89 F C 0.036 175.420 175.800 -0.695 0.000 1.211 89 F CA -0.686 56.932 58.000 -0.636 0.000 1.291 89 F CB 0.133 39.032 39.000 -0.169 0.000 0.962 89 F HN 0.081 nan 8.300 nan 0.000 0.505 90 L N 2.164 123.109 121.223 -0.463 0.000 2.353 90 L HA 0.356 4.701 4.340 0.008 0.000 0.269 90 L C -0.957 175.796 176.870 -0.194 0.000 1.085 90 L CA -0.349 54.361 54.840 -0.216 0.000 0.938 90 L CB 0.099 42.100 42.059 -0.097 0.000 1.312 90 L HN 0.236 nan 8.230 nan 0.000 0.429 91 Y N 1.410 121.764 120.300 0.091 0.000 2.304 91 Y HA 0.150 4.704 4.550 0.006 0.000 0.328 91 Y C 1.264 177.191 175.900 0.046 0.000 1.123 91 Y CA -0.478 57.660 58.100 0.063 0.000 1.218 91 Y CB 1.450 39.955 38.460 0.076 0.000 1.207 91 Y HN 0.578 nan 8.280 nan 0.000 0.495 92 S N 0.602 116.424 115.700 0.203 0.000 2.624 92 S HA 0.070 4.545 4.470 0.008 0.000 0.263 92 S C 0.577 175.237 174.600 0.100 0.000 1.287 92 S CA -0.702 57.568 58.200 0.116 0.000 0.990 92 S CB 0.920 64.168 63.200 0.081 0.000 0.950 92 S HN 0.671 nan 8.310 nan 0.000 0.561 93 D N 0.975 121.413 120.400 0.063 0.000 2.116 93 D HA -0.115 4.530 4.640 0.008 0.000 0.193 93 D C 2.121 178.436 176.300 0.025 0.000 0.998 93 D CA 1.510 55.535 54.000 0.041 0.000 0.836 93 D CB -0.302 40.515 40.800 0.029 0.000 0.951 93 D HN 0.571 nan 8.370 nan 0.000 0.449 94 R N 0.581 121.096 120.500 0.025 0.000 2.120 94 R HA -0.078 4.267 4.340 0.008 0.000 0.234 94 R C 2.185 178.486 176.300 0.002 0.000 1.123 94 R CA 0.892 56.999 56.100 0.012 0.000 0.975 94 R CB -0.178 30.131 30.300 0.014 0.000 0.866 94 R HN 0.387 nan 8.270 nan 0.000 0.446 95 E N 0.644 120.856 120.200 0.020 0.000 2.072 95 E HA -0.112 4.243 4.350 0.008 0.000 0.190 95 E C 2.011 178.557 176.600 -0.090 0.000 0.982 95 E CA 0.851 57.245 56.400 -0.010 0.000 0.803 95 E CB -0.060 29.691 29.700 0.085 0.000 0.755 95 E HN 0.290 nan 8.360 nan 0.000 0.453 96 I N 1.308 121.852 120.570 -0.043 0.000 2.226 96 I HA -0.257 3.918 4.170 0.008 0.000 0.245 96 I C 2.518 178.585 176.117 -0.084 0.000 1.100 96 I CA 1.119 62.373 61.300 -0.077 0.000 1.374 96 I CB -0.164 37.833 38.000 -0.005 0.000 1.057 96 I HN 0.115 nan 8.210 nan 0.000 0.413 97 E N 0.515 120.685 120.200 -0.049 0.000 2.085 97 E HA -0.211 4.144 4.350 0.008 0.000 0.194 97 E C 2.332 178.897 176.600 -0.058 0.000 0.994 97 E CA 1.592 57.965 56.400 -0.045 0.000 0.801 97 E CB 0.115 29.801 29.700 -0.024 0.000 0.743 97 E HN 0.292 nan 8.360 nan 0.000 0.453 98 V N 0.827 120.703 119.914 -0.064 0.000 2.358 98 V HA -0.283 3.842 4.120 0.008 0.000 0.246 98 V C 2.338 178.375 176.094 -0.094 0.000 1.047 98 V CA 1.695 63.955 62.300 -0.066 0.000 1.035 98 V CB -0.385 31.403 31.823 -0.057 0.000 0.658 98 V HN 0.340 nan 8.190 nan 0.000 0.452 99 M N -0.594 118.916 119.600 -0.150 0.000 2.108 99 M HA -0.221 4.264 4.480 0.008 0.000 0.261 99 M C 2.270 178.472 176.300 -0.163 0.000 1.066 99 M CA 1.932 57.117 55.300 -0.193 0.000 1.107 99 M CB -0.469 31.943 32.600 -0.313 0.000 1.356 99 M HN 0.217 nan 8.290 nan 0.000 0.406 100 K N 0.186 120.502 120.400 -0.141 0.000 2.057 100 K HA -0.066 4.259 4.320 0.008 0.000 0.206 100 K C 2.150 178.703 176.600 -0.079 0.000 1.050 100 K CA 1.411 57.628 56.287 -0.116 0.000 0.935 100 K CB -0.284 32.161 32.500 -0.093 0.000 0.715 100 K HN 0.290 nan 8.250 nan 0.000 0.439 101 A N 1.911 124.694 122.820 -0.061 0.000 1.877 101 A HA -0.219 4.106 4.320 0.008 0.000 0.216 101 A C 1.743 179.311 177.584 -0.026 0.000 1.186 101 A CA 1.905 53.919 52.037 -0.037 0.000 0.620 101 A CB -0.493 18.492 19.000 -0.026 0.000 0.822 101 A HN 0.185 nan 8.150 nan 0.000 0.443 102 D N -0.146 120.235 120.400 -0.032 0.000 2.144 102 D HA -0.105 4.540 4.640 0.008 0.000 0.199 102 D C 1.873 178.166 176.300 -0.012 0.000 0.984 102 D CA 1.039 55.033 54.000 -0.011 0.000 0.834 102 D CB -0.248 40.541 40.800 -0.018 0.000 0.955 102 D HN 0.529 nan 8.370 nan 0.000 0.465 103 I N 1.077 121.618 120.570 -0.047 0.000 2.226 103 I HA -0.249 3.926 4.170 0.008 0.000 0.245 103 I C 2.494 178.588 176.117 -0.038 0.000 1.100 103 I CA 0.907 62.178 61.300 -0.048 0.000 1.374 103 I CB -0.062 37.882 38.000 -0.094 0.000 1.057 103 I HN -0.065 nan 8.210 nan 0.000 0.413 104 R N 0.358 120.832 120.500 -0.043 0.000 2.081 104 R HA -0.123 4.222 4.340 0.008 0.000 0.235 104 R C 2.185 178.461 176.300 -0.040 0.000 1.131 104 R CA 1.192 57.264 56.100 -0.046 0.000 0.960 104 R CB -0.697 29.575 30.300 -0.046 0.000 0.856 104 R HN 0.338 nan 8.270 nan 0.000 0.436 105 L N 0.518 121.742 121.223 0.002 0.000 2.056 105 L HA -0.032 4.313 4.340 0.008 0.000 0.207 105 L C 2.578 179.514 176.870 0.109 0.000 1.078 105 L CA 1.612 56.490 54.840 0.063 0.000 0.749 105 L CB -1.463 40.691 42.059 0.159 0.000 0.901 105 L HN 0.139 nan 8.230 nan 0.000 0.433 106 A N -0.002 122.867 122.820 0.081 0.000 1.908 106 A HA -0.247 4.078 4.320 0.008 0.000 0.218 106 A C 2.388 179.993 177.584 0.036 0.000 1.181 106 A CA 1.722 53.809 52.037 0.084 0.000 0.627 106 A CB -0.383 18.648 19.000 0.052 0.000 0.818 106 A HN 0.311 nan 8.150 nan 0.000 0.445 107 K N -0.703 119.687 120.400 -0.016 0.000 2.001 107 K HA -0.162 4.163 4.320 0.008 0.000 0.214 107 K C 1.991 178.542 176.600 -0.081 0.000 1.050 107 K CA 1.695 57.952 56.287 -0.050 0.000 0.934 107 K CB -0.498 31.964 32.500 -0.064 0.000 0.718 107 K HN 0.495 nan 8.250 nan 0.000 0.443 108 L N 0.089 121.218 121.223 -0.157 0.000 2.089 108 L HA -0.242 4.103 4.340 0.008 0.000 0.213 108 L C 1.372 178.025 176.870 -0.361 0.000 1.079 108 L CA 1.601 56.243 54.840 -0.329 0.000 0.758 108 L CB -0.064 41.671 42.059 -0.540 0.000 0.891 108 L HN 0.319 nan 8.230 nan 0.000 0.433 109 Y N -0.920 119.375 120.300 -0.008 0.000 2.493 109 Y HA 0.281 4.839 4.550 0.012 0.000 0.275 109 Y C 1.366 177.266 175.900 -0.000 0.000 1.183 109 Y CA 0.202 58.300 58.100 -0.003 0.000 1.258 109 Y CB 0.630 39.090 38.460 -0.000 0.000 1.108 109 Y HN 0.299 nan 8.280 nan 0.000 0.521 110 G N 0.138 108.986 108.800 0.080 0.000 2.131 110 G HA2 -0.152 3.813 3.960 0.008 0.000 0.201 110 G HA3 -0.152 3.813 3.960 0.008 0.000 0.201 110 G C 0.154 175.079 174.900 0.043 0.000 1.000 110 G CA -0.297 44.833 45.100 0.051 0.000 0.680 110 G HN 0.542 nan 8.290 nan 0.000 0.514 111 A N 0.104 122.945 122.820 0.035 0.000 2.511 111 A HA 0.508 4.832 4.320 0.008 0.000 0.242 111 A C 1.105 178.667 177.584 -0.038 0.000 1.069 111 A CA 0.808 52.853 52.037 0.013 0.000 0.763 111 A CB 0.292 19.291 19.000 -0.000 0.000 1.001 111 A HN 0.293 nan 8.150 nan 0.000 0.498 112 D N 1.290 121.666 120.400 -0.040 0.000 2.350 112 D HA 0.229 4.874 4.640 0.008 0.000 0.213 112 D C 0.724 176.783 176.300 -0.402 0.000 1.031 112 D CA 1.313 55.260 54.000 -0.088 0.000 0.861 112 D CB 0.538 41.382 40.800 0.073 0.000 0.926 112 D HN 0.727 nan 8.370 nan 0.000 0.520 113 G N 0.254 108.678 108.800 -0.627 0.000 2.632 113 G HA2 0.522 4.487 3.960 0.008 0.000 0.292 113 G HA3 0.522 4.487 3.960 0.008 0.000 0.292 113 G C -1.779 172.775 174.900 -0.577 0.000 1.465 113 G CA -0.695 43.650 45.100 -1.258 0.000 0.824 113 G HN -0.004 nan 8.290 nan 0.000 0.509 114 L N -0.132 120.889 121.223 -0.337 0.000 2.354 114 L HA 0.815 5.160 4.340 0.008 0.000 0.264 114 L C -0.465 176.489 176.870 0.139 0.000 1.008 114 L CA -1.199 53.640 54.840 -0.002 0.000 0.819 114 L CB 2.600 44.708 42.059 0.082 0.000 1.339 114 L HN 0.361 nan 8.230 nan 0.000 0.420 115 V N 2.338 122.391 119.914 0.231 0.000 2.577 115 V HA 0.673 4.798 4.120 0.008 0.000 0.303 115 V C -0.751 175.480 176.094 0.228 0.000 1.042 115 V CA -0.511 61.906 62.300 0.195 0.000 0.872 115 V CB 1.401 33.379 31.823 0.258 0.000 0.998 115 V HN 0.680 nan 8.190 nan 0.000 0.423 116 F N 1.664 121.504 119.950 -0.182 0.000 3.052 116 F HA 1.017 5.546 4.527 0.003 0.000 0.323 116 F C -0.196 174.883 175.800 -1.202 0.000 1.178 116 F CA -0.632 57.108 58.000 -0.435 0.000 0.892 116 F CB 1.545 40.486 39.000 -0.099 0.000 1.416 116 F HN 0.806 nan 8.300 nan 0.000 0.488 117 G N -0.048 108.319 108.800 -0.722 0.000 2.655 117 G HA2 0.781 4.746 3.960 0.008 0.000 0.296 117 G HA3 0.781 4.746 3.960 0.008 0.000 0.296 117 G C -2.450 172.434 174.900 -0.028 0.000 1.485 117 G CA -0.337 44.014 45.100 -1.249 0.000 0.869 117 G HN 1.647 nan 8.290 nan 0.000 0.540 118 A N 1.250 124.192 122.820 0.203 0.000 2.488 118 A HA 0.825 5.150 4.320 0.008 0.000 0.295 118 A C -1.061 176.748 177.584 0.376 0.000 1.045 118 A CA -0.481 51.808 52.037 0.421 0.000 0.703 118 A CB 1.128 20.444 19.000 0.528 0.000 1.271 118 A HN 0.856 nan 8.150 nan 0.000 0.400 119 L N 0.882 122.267 121.223 0.271 0.000 2.323 119 L HA 0.661 5.006 4.340 0.008 0.000 0.265 119 L C 0.419 177.385 176.870 0.161 0.000 1.012 119 L CA -0.809 54.162 54.840 0.219 0.000 0.820 119 L CB 2.380 44.561 42.059 0.203 0.000 1.334 119 L HN 0.705 nan 8.230 nan 0.000 0.427 120 T N -0.619 114.025 114.554 0.151 0.000 2.902 120 T HA 0.124 4.479 4.350 0.008 0.000 0.280 120 T C 1.015 175.769 174.700 0.090 0.000 0.992 120 T CA -0.365 61.804 62.100 0.114 0.000 1.015 120 T CB 1.222 70.165 68.868 0.125 0.000 1.044 120 T HN 0.610 nan 8.240 nan 0.000 0.520 121 E N 0.778 121.013 120.200 0.057 0.000 2.171 121 E HA -0.156 4.199 4.350 0.008 0.000 0.197 121 E C 1.126 177.750 176.600 0.041 0.000 0.997 121 E CA 1.237 57.658 56.400 0.036 0.000 0.810 121 E CB 0.079 29.790 29.700 0.018 0.000 0.738 121 E HN 0.630 nan 8.360 nan 0.000 0.467 122 D N -0.730 119.712 120.400 0.070 0.000 2.319 122 D HA 0.030 4.675 4.640 0.008 0.000 0.230 122 D C 0.973 177.368 176.300 0.159 0.000 1.094 122 D CA 0.583 54.640 54.000 0.095 0.000 0.856 122 D CB 0.371 41.237 40.800 0.109 0.000 0.915 122 D HN 0.210 nan 8.370 nan 0.000 0.517 123 G N 1.047 109.923 108.800 0.127 0.000 2.198 123 G HA2 -0.273 3.692 3.960 0.008 0.000 0.260 123 G HA3 -0.273 3.692 3.960 0.008 0.000 0.260 123 G C -0.268 174.669 174.900 0.062 0.000 1.025 123 G CA 0.030 45.184 45.100 0.089 0.000 0.769 123 G HN 0.530 nan 8.290 nan 0.000 0.507 124 H N -0.511 118.582 119.070 0.038 0.000 2.481 124 H HA 0.538 5.099 4.556 0.008 0.000 0.339 124 H C 1.051 176.406 175.328 0.044 0.000 1.131 124 H CA -0.471 55.593 56.048 0.028 0.000 1.301 124 H CB 1.196 30.978 29.762 0.034 0.000 1.476 124 H HN 0.299 nan 8.280 nan 0.000 0.529 125 I N 1.689 122.327 120.570 0.112 0.000 2.752 125 I HA -0.047 4.128 4.170 0.008 0.000 0.287 125 I C 0.063 176.284 176.117 0.174 0.000 1.188 125 I CA 0.142 61.511 61.300 0.115 0.000 1.427 125 I CB 0.436 38.383 38.000 -0.089 0.000 1.365 125 I HN 0.623 nan 8.210 nan 0.000 0.585 126 D N 7.302 127.837 120.400 0.226 0.000 2.470 126 D HA 0.081 4.726 4.640 0.008 0.000 0.226 126 D C 1.072 177.504 176.300 0.219 0.000 1.196 126 D CA -0.078 54.047 54.000 0.209 0.000 0.979 126 D CB 0.527 41.461 40.800 0.224 0.000 1.059 126 D HN 0.568 nan 8.370 nan 0.000 0.515 127 K N 1.864 122.365 120.400 0.169 0.000 2.032 127 K HA -0.242 4.083 4.320 0.008 0.000 0.218 127 K C 1.693 178.389 176.600 0.160 0.000 1.054 127 K CA 1.498 57.880 56.287 0.159 0.000 0.941 127 K CB 0.074 32.640 32.500 0.110 0.000 0.720 127 K HN 0.462 nan 8.250 nan 0.000 0.449 128 E N 0.974 121.250 120.200 0.126 0.000 2.077 128 E HA -0.188 4.167 4.350 0.008 0.000 0.193 128 E C 2.123 178.795 176.600 0.120 0.000 0.989 128 E CA 0.855 57.317 56.400 0.104 0.000 0.800 128 E CB -0.014 29.732 29.700 0.077 0.000 0.746 128 E HN 0.285 nan 8.360 nan 0.000 0.452 129 L N 0.403 121.717 121.223 0.151 0.000 2.093 129 L HA -0.174 4.171 4.340 0.008 0.000 0.208 129 L C 2.533 179.533 176.870 0.217 0.000 1.085 129 L CA 0.991 55.928 54.840 0.161 0.000 0.755 129 L CB -0.169 42.006 42.059 0.194 0.000 0.904 129 L HN 0.347 nan 8.230 nan 0.000 0.435 130 C N -0.293 119.210 119.300 0.338 0.000 2.411 130 C HA -0.195 4.270 4.460 0.008 0.000 0.279 130 C C 2.752 177.927 174.990 0.308 0.000 1.288 130 C CA 0.847 60.173 59.018 0.514 0.000 1.764 130 C CB -0.752 27.392 27.740 0.673 0.000 1.974 130 C HN 0.537 nan 8.230 nan 0.000 0.498 131 M N -0.334 119.376 119.600 0.184 0.000 2.156 131 M HA -0.112 4.373 4.480 0.008 0.000 0.264 131 M C 2.518 178.851 176.300 0.055 0.000 1.067 131 M CA 1.433 56.789 55.300 0.092 0.000 1.131 131 M CB -0.726 31.918 32.600 0.072 0.000 1.368 131 M HN 0.381 nan 8.290 nan 0.000 0.416 132 S N 1.012 116.746 115.700 0.056 0.000 2.368 132 S HA -0.044 4.431 4.470 0.008 0.000 0.224 132 S C 1.832 176.416 174.600 -0.027 0.000 1.029 132 S CA 1.070 59.278 58.200 0.014 0.000 0.988 132 S CB -0.194 63.017 63.200 0.018 0.000 0.838 132 S HN 0.367 nan 8.310 nan 0.000 0.462 133 L N 0.747 121.937 121.223 -0.054 0.000 2.109 133 L HA -0.040 4.305 4.340 0.008 0.000 0.207 133 L C 2.811 179.634 176.870 -0.080 0.000 1.086 133 L CA 0.864 55.585 54.840 -0.199 0.000 0.760 133 L CB -0.511 41.181 42.059 -0.612 0.000 0.910 133 L HN 0.344 nan 8.230 nan 0.000 0.437 134 M N -0.015 119.624 119.600 0.065 0.000 2.082 134 M HA -0.249 4.236 4.480 0.008 0.000 0.258 134 M C 2.583 178.868 176.300 -0.024 0.000 1.069 134 M CA 2.157 57.474 55.300 0.027 0.000 1.102 134 M CB -0.797 31.766 32.600 -0.062 0.000 1.336 134 M HN 0.364 nan 8.290 nan 0.000 0.404 135 A N 0.146 122.951 122.820 -0.025 0.000 1.978 135 A HA -0.157 4.168 4.320 0.008 0.000 0.220 135 A C 1.995 179.556 177.584 -0.037 0.000 1.170 135 A CA 1.459 53.478 52.037 -0.030 0.000 0.636 135 A CB -0.831 18.156 19.000 -0.022 0.000 0.810 135 A HN 0.553 nan 8.150 nan 0.000 0.448 136 I N -1.093 119.449 120.570 -0.047 0.000 2.716 136 I HA -0.188 3.987 4.170 0.008 0.000 0.259 136 I C 2.132 178.219 176.117 -0.051 0.000 1.172 136 I CA 0.471 61.738 61.300 -0.055 0.000 1.478 136 I CB -0.394 37.562 38.000 -0.073 0.000 1.104 136 I HN 0.329 nan 8.210 nan 0.000 0.439 137 C N 0.524 119.801 119.300 -0.038 0.000 2.457 137 C HA -0.012 4.453 4.460 0.008 0.000 0.278 137 C C 1.623 176.588 174.990 -0.041 0.000 1.309 137 C CA -0.292 58.712 59.018 -0.023 0.000 1.735 137 C CB -1.196 26.569 27.740 0.040 0.000 1.992 137 C HN 0.339 nan 8.230 nan 0.000 0.493 138 R N 1.675 122.149 120.500 -0.044 0.000 2.619 138 R HA -0.001 4.344 4.340 0.008 0.000 0.268 138 R C -1.445 174.826 176.300 -0.047 0.000 0.990 138 R CA 0.154 56.225 56.100 -0.048 0.000 1.092 138 R CB 0.191 30.464 30.300 -0.045 0.000 0.935 138 R HN 0.364 nan 8.270 nan 0.000 0.415 139 P HA 0.023 nan 4.420 nan 0.000 0.257 139 P C -0.264 177.000 177.300 -0.059 0.000 1.281 139 P CA 0.280 63.352 63.100 -0.047 0.000 0.826 139 P CB 0.361 32.038 31.700 -0.038 0.000 1.237 140 L N 2.362 123.538 121.223 -0.078 0.000 2.485 140 L HA 0.174 4.519 4.340 0.008 0.000 0.275 140 L C -1.663 175.131 176.870 -0.126 0.000 1.207 140 L CA -1.843 52.925 54.840 -0.121 0.000 0.855 140 L CB -0.680 41.283 42.059 -0.160 0.000 1.114 140 L HN -0.085 nan 8.230 nan 0.000 0.485 141 P HA 0.087 nan 4.420 nan 0.000 0.269 141 P C -0.833 176.394 177.300 -0.121 0.000 1.209 141 P CA -0.101 62.951 63.100 -0.079 0.000 0.776 141 P CB 0.948 32.670 31.700 0.035 0.000 0.876 142 V N 2.003 121.914 119.914 -0.004 0.000 2.604 142 V HA 0.511 4.636 4.120 0.008 0.000 0.305 142 V C 0.450 176.662 176.094 0.197 0.000 1.043 142 V CA -0.474 61.853 62.300 0.045 0.000 0.888 142 V CB 1.981 33.778 31.823 -0.043 0.000 0.995 142 V HN 0.750 nan 8.190 nan 0.000 0.429 143 T N 2.307 116.986 114.554 0.208 0.000 2.807 143 T HA 0.637 4.992 4.350 0.008 0.000 0.279 143 T C -0.920 173.786 174.700 0.009 0.000 0.993 143 T CA -0.394 61.821 62.100 0.192 0.000 0.970 143 T CB 1.013 70.001 68.868 0.199 0.000 0.950 143 T HN 0.361 nan 8.240 nan 0.000 0.441 144 F N 6.012 125.801 119.950 -0.269 0.000 2.420 144 F HA 0.436 4.973 4.527 0.017 0.000 0.352 144 F C 0.823 176.407 175.800 -0.359 0.000 1.108 144 F CA -0.122 57.494 58.000 -0.640 0.000 1.162 144 F CB 0.622 38.951 39.000 -1.118 0.000 1.118 144 F HN 0.940 nan 8.300 nan 0.000 0.510 145 H N 3.711 122.474 119.070 -0.511 0.000 3.209 145 H HA 0.509 5.069 4.556 0.007 0.000 0.225 145 H C 1.012 176.203 175.328 -0.229 0.000 1.599 145 H CA -0.807 55.078 56.048 -0.271 0.000 1.691 145 H CB 0.055 29.693 29.762 -0.206 0.000 1.473 145 H HN 0.426 nan 8.280 nan 0.000 0.981 146 R N -0.339 120.184 120.500 0.039 0.000 2.249 146 R HA -0.064 4.281 4.340 0.008 0.000 0.230 146 R C 2.003 178.223 176.300 -0.133 0.000 1.121 146 R CA 0.952 57.031 56.100 -0.035 0.000 0.997 146 R CB -1.176 29.074 30.300 -0.083 0.000 0.867 146 R HN 0.737 nan 8.270 nan 0.000 0.465 147 A N 0.960 123.486 122.820 -0.489 0.000 2.009 147 A HA -0.247 4.078 4.320 0.008 0.000 0.222 147 A C 1.933 179.435 177.584 -0.136 0.000 1.175 147 A CA 1.466 52.928 52.037 -0.959 0.000 0.651 147 A CB -0.785 17.439 19.000 -1.294 0.000 0.815 147 A HN 0.367 nan 8.150 nan 0.000 0.459 148 F N 1.233 121.203 119.950 0.033 0.000 2.192 148 F HA -0.207 4.324 4.527 0.006 0.000 0.301 148 F C 1.520 177.323 175.800 0.005 0.000 1.079 148 F CA 2.092 60.154 58.000 0.102 0.000 1.303 148 F CB -0.119 38.946 39.000 0.107 0.000 1.024 148 F HN 0.266 nan 8.300 nan 0.000 0.494 149 D N -0.241 120.196 120.400 0.061 0.000 2.350 149 D HA -0.090 4.555 4.640 0.008 0.000 0.216 149 D C 1.683 177.947 176.300 -0.060 0.000 0.968 149 D CA 0.791 54.785 54.000 -0.011 0.000 0.894 149 D CB -0.086 40.748 40.800 0.058 0.000 0.909 149 D HN 0.335 nan 8.370 nan 0.000 0.520 150 M N 0.416 119.989 119.600 -0.045 0.000 2.475 150 M HA 0.144 4.629 4.480 0.008 0.000 0.261 150 M C 0.320 176.596 176.300 -0.039 0.000 1.177 150 M CA -0.259 55.045 55.300 0.008 0.000 0.979 150 M CB 0.204 32.884 32.600 0.133 0.000 1.482 150 M HN -0.309 nan 8.290 nan 0.000 0.484 151 V N 0.532 120.346 119.914 -0.166 0.000 2.834 151 V HA -0.014 4.111 4.120 0.008 0.000 0.301 151 V C 1.645 177.659 176.094 -0.133 0.000 1.066 151 V CA 0.162 62.340 62.300 -0.203 0.000 1.052 151 V CB 1.516 33.069 31.823 -0.450 0.000 1.021 151 V HN 0.414 nan 8.190 nan 0.000 0.480 152 H N 2.068 121.005 119.070 -0.220 0.000 2.403 152 H HA 0.077 4.638 4.556 0.008 0.000 0.298 152 H C 0.458 175.666 175.328 -0.201 0.000 1.059 152 H CA 1.498 57.437 56.048 -0.182 0.000 1.363 152 H CB 0.248 29.922 29.762 -0.147 0.000 1.410 152 H HN 0.631 nan 8.280 nan 0.000 0.528 153 D N -0.302 119.890 120.400 -0.348 0.000 2.389 153 D HA 0.149 4.794 4.640 0.008 0.000 0.256 153 D C -1.988 174.136 176.300 -0.294 0.000 1.239 153 D CA -2.270 51.524 54.000 -0.343 0.000 0.925 153 D CB 1.531 42.143 40.800 -0.313 0.000 1.145 153 D HN 0.082 nan 8.370 nan 0.000 0.542 154 P HA -0.128 nan 4.420 nan 0.000 0.220 154 P C 1.535 178.813 177.300 -0.036 0.000 1.148 154 P CA 0.790 63.704 63.100 -0.311 0.000 0.803 154 P CB 0.168 31.717 31.700 -0.251 0.000 0.782 155 M N -0.352 119.221 119.600 -0.045 0.000 2.175 155 M HA 0.017 4.502 4.480 0.008 0.000 0.264 155 M C 2.280 178.575 176.300 -0.009 0.000 1.063 155 M CA 1.676 56.976 55.300 -0.000 0.000 1.119 155 M CB -2.077 30.509 32.600 -0.022 0.000 1.377 155 M HN -0.093 nan 8.290 nan 0.000 0.415 156 A N 0.702 123.490 122.820 -0.053 0.000 1.897 156 A HA 0.179 4.504 4.320 0.008 0.000 0.215 156 A C 2.539 180.102 177.584 -0.035 0.000 1.181 156 A CA 1.774 53.784 52.037 -0.045 0.000 0.620 156 A CB -0.889 18.070 19.000 -0.070 0.000 0.821 156 A HN 0.463 nan 8.150 nan 0.000 0.443 157 A N -0.254 122.525 122.820 -0.067 0.000 1.908 157 A HA -0.109 4.216 4.320 0.008 0.000 0.218 157 A C 2.133 179.760 177.584 0.070 0.000 1.181 157 A CA 1.802 53.816 52.037 -0.039 0.000 0.627 157 A CB -0.708 18.184 19.000 -0.180 0.000 0.818 157 A HN 0.636 nan 8.150 nan 0.000 0.445 158 L N -0.352 120.975 121.223 0.174 0.000 2.012 158 L HA -0.193 4.152 4.340 0.008 0.000 0.210 158 L C 2.311 179.171 176.870 -0.016 0.000 1.073 158 L CA 2.705 57.577 54.840 0.053 0.000 0.748 158 L CB -0.535 41.563 42.059 0.065 0.000 0.891 158 L HN 0.429 nan 8.230 nan 0.000 0.431 159 E N -0.988 119.214 120.200 0.002 0.000 2.077 159 E HA -0.179 4.176 4.350 0.008 0.000 0.193 159 E C 2.114 178.716 176.600 0.003 0.000 0.989 159 E CA 1.797 58.197 56.400 0.001 0.000 0.800 159 E CB -0.407 29.296 29.700 0.005 0.000 0.746 159 E HN 0.513 nan 8.360 nan 0.000 0.452 160 T N 0.507 115.059 114.554 -0.003 0.000 2.788 160 T HA -0.078 4.277 4.350 0.008 0.000 0.268 160 T C 1.800 176.503 174.700 0.005 0.000 1.044 160 T CA 1.032 63.135 62.100 0.005 0.000 1.139 160 T CB -0.163 68.704 68.868 -0.001 0.000 0.867 160 T HN 0.123 nan 8.240 nan 0.000 0.454 161 L N 0.746 121.930 121.223 -0.065 0.000 2.109 161 L HA -0.024 4.321 4.340 0.008 0.000 0.207 161 L C 2.348 179.284 176.870 0.110 0.000 1.086 161 L CA 0.871 55.676 54.840 -0.059 0.000 0.760 161 L CB -0.561 41.271 42.059 -0.378 0.000 0.910 161 L HN 0.333 nan 8.230 nan 0.000 0.437 162 L N -3.681 117.562 121.223 0.033 0.000 2.131 162 L HA 0.007 4.351 4.340 0.008 0.000 0.206 162 L C 2.334 179.233 176.870 0.048 0.000 1.087 162 L CA 1.504 56.370 54.840 0.044 0.000 0.767 162 L CB -1.670 40.396 42.059 0.011 0.000 0.917 162 L HN -0.115 nan 8.230 nan 0.000 0.441 163 T N 0.084 114.663 114.554 0.042 0.000 2.778 163 T HA -0.062 4.293 4.350 0.008 0.000 0.269 163 T C 1.709 176.439 174.700 0.050 0.000 1.050 163 T CA 1.925 64.048 62.100 0.040 0.000 1.137 163 T CB -0.369 68.520 68.868 0.036 0.000 0.860 163 T HN 0.378 nan 8.240 nan 0.000 0.468 164 L N -0.608 120.668 121.223 0.088 0.000 2.529 164 L HA 0.305 4.650 4.340 0.008 0.000 0.223 164 L C 1.783 178.649 176.870 -0.006 0.000 1.113 164 L CA 0.480 55.366 54.840 0.077 0.000 0.861 164 L CB 0.025 42.196 42.059 0.187 0.000 1.012 164 L HN 0.429 nan 8.230 nan 0.000 0.461 165 G N -0.255 108.564 108.800 0.032 0.000 2.130 165 G HA2 -0.270 3.695 3.960 0.008 0.000 0.216 165 G HA3 -0.270 3.695 3.960 0.008 0.000 0.216 165 G C 0.038 174.906 174.900 -0.053 0.000 0.999 165 G CA -0.640 44.447 45.100 -0.021 0.000 0.686 165 G HN 0.103 nan 8.290 nan 0.000 0.515 166 F N 0.791 120.727 119.950 -0.024 0.000 2.538 166 F HA 0.411 4.941 4.527 0.005 0.000 0.371 166 F C 1.663 177.449 175.800 -0.024 0.000 1.087 166 F CA 0.206 58.188 58.000 -0.030 0.000 1.250 166 F CB 0.822 39.788 39.000 -0.057 0.000 1.110 166 F HN 0.073 nan 8.300 nan 0.000 0.570 167 E N 1.692 121.985 120.200 0.155 0.000 2.152 167 E HA -0.013 4.342 4.350 0.008 0.000 0.192 167 E C 0.119 176.780 176.600 0.102 0.000 0.983 167 E CA 1.129 57.595 56.400 0.109 0.000 0.818 167 E CB 0.174 29.939 29.700 0.108 0.000 0.758 167 E HN 0.469 nan 8.360 nan 0.000 0.467 168 R N -0.931 119.648 120.500 0.131 0.000 2.808 168 R HA 0.637 4.982 4.340 0.008 0.000 0.272 168 R C -1.435 174.868 176.300 0.006 0.000 0.995 168 R CA -0.839 55.297 56.100 0.061 0.000 0.917 168 R CB 2.536 32.886 30.300 0.082 0.000 1.217 168 R HN -0.205 nan 8.270 nan 0.000 0.471 169 V N 1.917 121.775 119.914 -0.092 0.000 2.686 169 V HA 0.405 4.530 4.120 0.008 0.000 0.306 169 V C -0.530 175.481 176.094 -0.138 0.000 1.065 169 V CA -0.896 61.290 62.300 -0.191 0.000 0.894 169 V CB 2.136 33.654 31.823 -0.508 0.000 1.004 169 V HN 0.547 nan 8.190 nan 0.000 0.424 170 L N 3.341 124.516 121.223 -0.079 0.000 2.289 170 L HA 0.784 5.129 4.340 0.008 0.000 0.285 170 L C -0.119 176.732 176.870 -0.032 0.000 1.049 170 L CA 0.344 55.149 54.840 -0.058 0.000 0.804 170 L CB 1.708 43.723 42.059 -0.073 0.000 1.195 170 L HN 0.930 nan 8.230 nan 0.000 0.428 171 T N 0.914 115.463 114.554 -0.009 0.000 2.982 171 T HA 0.261 4.616 4.350 0.008 0.000 0.321 171 T C -0.092 174.649 174.700 0.069 0.000 1.229 171 T CA -0.348 61.803 62.100 0.084 0.000 1.044 171 T CB 1.433 70.372 68.868 0.120 0.000 1.184 171 T HN 0.606 nan 8.240 nan 0.000 0.477 172 S N 1.857 117.608 115.700 0.085 0.000 2.581 172 S HA 0.489 4.964 4.470 0.008 0.000 0.245 172 S C 1.396 176.035 174.600 0.065 0.000 1.115 172 S CA 0.233 58.468 58.200 0.059 0.000 1.093 172 S CB -0.161 63.063 63.200 0.040 0.000 0.853 172 S HN 1.962 nan 8.310 nan 0.000 0.479 173 G N 0.318 109.175 108.800 0.096 0.000 2.249 173 G HA2 -0.331 3.634 3.960 0.008 0.000 0.273 173 G HA3 -0.331 3.634 3.960 0.008 0.000 0.273 173 G C 0.666 175.596 174.900 0.050 0.000 1.036 173 G CA -0.288 44.861 45.100 0.082 0.000 0.824 173 G HN 1.444 nan 8.290 nan 0.000 0.504 174 C N -1.319 118.011 119.300 0.050 0.000 4.331 174 C HA -0.113 4.352 4.460 0.008 0.000 0.293 174 C C 0.800 175.794 174.990 0.007 0.000 1.436 174 C CA 1.171 60.189 59.018 -0.000 0.000 1.993 174 C CB -2.159 25.549 27.740 -0.052 0.000 1.266 174 C HN 0.946 nan 8.230 nan 0.000 0.795 175 D N -1.186 119.226 120.400 0.020 0.000 2.758 175 D HA 0.451 5.096 4.640 0.008 0.000 0.279 175 D C 1.111 177.422 176.300 0.019 0.000 1.111 175 D CA 0.375 54.385 54.000 0.016 0.000 1.109 175 D CB 1.159 41.967 40.800 0.013 0.000 1.428 175 D HN 0.128 nan 8.370 nan 0.000 0.586 176 S N -0.680 115.029 115.700 0.015 0.000 2.447 176 S HA 0.032 4.506 4.470 0.008 0.000 0.233 176 S C 0.644 175.254 174.600 0.018 0.000 1.006 176 S CA 1.409 59.619 58.200 0.016 0.000 0.957 176 S CB -0.252 62.955 63.200 0.012 0.000 0.773 176 S HN 0.539 nan 8.310 nan 0.000 0.507 177 S N -1.862 113.849 115.700 0.018 0.000 2.615 177 S HA 0.728 5.203 4.470 0.008 0.000 0.268 177 S C 0.578 175.191 174.600 0.020 0.000 1.146 177 S CA -0.311 57.900 58.200 0.019 0.000 0.818 177 S CB 0.655 63.864 63.200 0.015 0.000 1.111 177 S HN 0.586 nan 8.310 nan 0.000 0.465 178 A N 0.520 123.354 122.820 0.023 0.000 1.930 178 A HA 0.113 4.438 4.320 0.008 0.000 0.217 178 A C 2.030 179.620 177.584 0.010 0.000 1.175 178 A CA 1.635 53.686 52.037 0.023 0.000 0.627 178 A CB -1.060 17.958 19.000 0.031 0.000 0.815 178 A HN 1.127 nan 8.150 nan 0.000 0.443 179 L N -0.245 120.978 121.223 0.001 0.000 2.042 179 L HA -0.163 4.182 4.340 0.008 0.000 0.210 179 L C 2.229 179.099 176.870 -0.001 0.000 1.076 179 L CA 2.602 57.438 54.840 -0.007 0.000 0.749 179 L CB -0.479 41.572 42.059 -0.013 0.000 0.893 179 L HN 0.429 nan 8.230 nan 0.000 0.432 180 E N -0.630 119.572 120.200 0.004 0.000 2.072 180 E HA -0.080 4.275 4.350 0.008 0.000 0.191 180 E C 1.952 178.557 176.600 0.008 0.000 0.985 180 E CA 1.278 57.681 56.400 0.005 0.000 0.801 180 E CB -0.551 29.153 29.700 0.007 0.000 0.750 180 E HN 0.495 nan 8.360 nan 0.000 0.452 181 G N -0.006 108.802 108.800 0.014 0.000 2.985 181 G HA2 -0.060 3.905 3.960 0.008 0.000 0.209 181 G HA3 -0.060 3.905 3.960 0.008 0.000 0.209 181 G C 1.331 176.243 174.900 0.020 0.000 1.165 181 G CA -0.114 44.998 45.100 0.019 0.000 0.776 181 G HN 0.254 nan 8.290 nan 0.000 0.541 182 L N 0.774 122.005 121.223 0.013 0.000 2.034 182 L HA -0.125 4.220 4.340 0.008 0.000 0.217 182 L C -0.023 176.854 176.870 0.012 0.000 1.077 182 L CA 1.888 56.734 54.840 0.011 0.000 0.769 182 L CB -0.467 41.592 42.059 0.000 0.000 0.890 182 L HN 0.173 nan 8.230 nan 0.000 0.435 183 P HA -0.176 nan 4.420 nan 0.000 0.218 183 P C 1.538 178.846 177.300 0.013 0.000 1.149 183 P CA 0.999 64.104 63.100 0.008 0.000 0.817 183 P CB 0.019 31.721 31.700 0.004 0.000 0.785 184 L N -0.770 120.463 121.223 0.017 0.000 2.109 184 L HA -0.057 4.288 4.340 0.008 0.000 0.207 184 L C 2.088 178.983 176.870 0.041 0.000 1.086 184 L CA 1.533 56.389 54.840 0.026 0.000 0.760 184 L CB -1.130 40.945 42.059 0.026 0.000 0.910 184 L HN -0.147 nan 8.230 nan 0.000 0.437 185 I N -0.232 120.364 120.570 0.043 0.000 2.151 185 I HA -0.376 3.799 4.170 0.008 0.000 0.243 185 I C 2.575 178.710 176.117 0.030 0.000 1.080 185 I CA 1.784 63.109 61.300 0.042 0.000 1.339 185 I CB -0.505 37.517 38.000 0.038 0.000 1.039 185 I HN 0.311 nan 8.210 nan 0.000 0.409 186 K N 1.136 121.550 120.400 0.024 0.000 2.044 186 K HA -0.207 4.118 4.320 0.008 0.000 0.210 186 K C 2.302 178.912 176.600 0.017 0.000 1.049 186 K CA 1.600 57.899 56.287 0.019 0.000 0.927 186 K CB -0.050 32.459 32.500 0.015 0.000 0.713 186 K HN 0.236 nan 8.250 nan 0.000 0.443 187 R N 0.171 120.682 120.500 0.017 0.000 2.148 187 R HA -0.061 4.284 4.340 0.008 0.000 0.227 187 R C 2.332 178.642 176.300 0.018 0.000 1.103 187 R CA 0.946 57.054 56.100 0.015 0.000 0.983 187 R CB -0.165 30.142 30.300 0.012 0.000 0.874 187 R HN 0.237 nan 8.270 nan 0.000 0.451 188 L N 0.185 121.423 121.223 0.026 0.000 2.072 188 L HA -0.105 4.240 4.340 0.008 0.000 0.205 188 L C 2.284 179.155 176.870 0.001 0.000 1.079 188 L CA 1.081 55.934 54.840 0.023 0.000 0.752 188 L CB -0.260 41.821 42.059 0.036 0.000 0.906 188 L HN 0.114 nan 8.230 nan 0.000 0.436 189 I N -0.129 120.444 120.570 0.004 0.000 2.264 189 I HA -0.293 3.882 4.170 0.008 0.000 0.248 189 I C 2.372 178.492 176.117 0.005 0.000 1.111 189 I CA 1.390 62.693 61.300 0.004 0.000 1.382 189 I CB -0.252 37.758 38.000 0.017 0.000 1.060 189 I HN 0.303 nan 8.210 nan 0.000 0.418 190 E N 0.200 120.404 120.200 0.007 0.000 2.077 190 E HA -0.292 4.063 4.350 0.008 0.000 0.193 190 E C 2.149 178.750 176.600 0.003 0.000 0.989 190 E CA 1.004 57.408 56.400 0.006 0.000 0.800 190 E CB -0.151 29.552 29.700 0.006 0.000 0.746 190 E HN 0.502 nan 8.360 nan 0.000 0.452 191 Q N 0.379 120.181 119.800 0.002 0.000 2.119 191 Q HA -0.139 4.206 4.340 0.008 0.000 0.201 191 Q C 2.142 178.140 176.000 -0.004 0.000 0.972 191 Q CA 1.190 56.993 55.803 0.001 0.000 0.847 191 Q CB -0.057 28.683 28.738 0.004 0.000 0.903 191 Q HN 0.255 nan 8.270 nan 0.000 0.433 192 A N 0.961 123.776 122.820 -0.008 0.000 1.933 192 A HA -0.144 4.181 4.320 0.008 0.000 0.218 192 A C 0.821 178.401 177.584 -0.008 0.000 1.175 192 A CA 1.344 53.373 52.037 -0.014 0.000 0.628 192 A CB -0.039 18.947 19.000 -0.024 0.000 0.814 192 A HN 0.381 nan 8.150 nan 0.000 0.444 193 K N -2.475 117.923 120.400 -0.004 0.000 3.069 193 K HA -0.223 4.102 4.320 0.008 0.000 0.267 193 K C 0.789 177.387 176.600 -0.003 0.000 1.082 193 K CA 1.106 57.392 56.287 -0.002 0.000 0.782 193 K CB -2.573 29.926 32.500 -0.002 0.000 1.230 193 K HN 1.757 nan 8.250 nan 0.000 0.488 194 G N -0.099 108.699 108.800 -0.004 0.000 2.153 194 G HA2 -0.392 3.573 3.960 0.008 0.000 0.252 194 G HA3 -0.392 3.573 3.960 0.008 0.000 0.252 194 G C 0.853 175.752 174.900 -0.002 0.000 0.994 194 G CA 0.917 46.015 45.100 -0.003 0.000 0.698 194 G HN 0.475 nan 8.290 nan 0.000 0.521 195 R N -0.853 119.645 120.500 -0.003 0.000 2.246 195 R HA 0.547 4.892 4.340 0.008 0.000 0.199 195 R C 1.148 177.450 176.300 0.003 0.000 0.984 195 R CA 0.923 57.023 56.100 0.001 0.000 1.015 195 R CB 0.568 30.869 30.300 0.000 0.000 0.930 195 R HN 0.585 nan 8.270 nan 0.000 0.475 196 I N 0.009 120.576 120.570 -0.005 0.000 2.752 196 I HA 0.217 4.392 4.170 0.008 0.000 0.295 196 I C -1.222 174.886 176.117 -0.015 0.000 1.219 196 I CA -1.192 60.104 61.300 -0.006 0.000 1.030 196 I CB 2.091 40.076 38.000 -0.024 0.000 1.259 196 I HN -0.309 nan 8.210 nan 0.000 0.423 197 V N 7.419 127.331 119.914 -0.004 0.000 2.427 197 V HA 0.152 4.277 4.120 0.008 0.000 0.268 197 V C 0.066 176.139 176.094 -0.035 0.000 1.046 197 V CA -0.340 61.957 62.300 -0.005 0.000 0.970 197 V CB 0.974 32.805 31.823 0.013 0.000 1.001 197 V HN 0.406 nan 8.190 nan 0.000 0.476 198 V N 7.473 127.364 119.914 -0.039 0.000 2.353 198 V HA 0.318 4.443 4.120 0.008 0.000 0.264 198 V C 0.286 176.371 176.094 -0.015 0.000 1.049 198 V CA -0.078 62.179 62.300 -0.071 0.000 0.896 198 V CB 0.978 32.758 31.823 -0.072 0.000 1.025 198 V HN 0.802 nan 8.190 nan 0.000 0.475 199 M N 8.982 128.572 119.600 -0.017 0.000 2.061 199 M HA 0.371 4.856 4.480 0.008 0.000 0.346 199 M C -2.413 173.920 176.300 0.053 0.000 1.112 199 M CA -1.771 53.554 55.300 0.043 0.000 1.021 199 M CB 1.948 34.573 32.600 0.042 0.000 1.530 199 M HN 0.331 nan 8.290 nan 0.000 0.437 200 P HA 0.155 nan 4.420 nan 0.000 0.271 200 P C -0.114 177.260 177.300 0.125 0.000 1.218 200 P CA 0.225 63.377 63.100 0.088 0.000 0.780 200 P CB 1.365 33.115 31.700 0.083 0.000 0.901 201 G N 1.412 110.259 108.800 0.077 0.000 2.625 201 G HA2 0.179 4.144 3.960 0.008 0.000 0.215 201 G HA3 0.179 4.144 3.960 0.008 0.000 0.215 201 G C 0.622 175.558 174.900 0.059 0.000 1.465 201 G CA 0.255 45.395 45.100 0.066 0.000 0.567 201 G HN 0.709 nan 8.290 nan 0.000 1.088 202 G N 0.670 109.486 108.800 0.027 0.000 2.138 202 G HA2 0.460 4.425 3.960 0.008 0.000 0.256 202 G HA3 0.460 4.425 3.960 0.008 0.000 0.256 202 G C 1.323 176.249 174.900 0.044 0.000 1.141 202 G CA 0.813 45.931 45.100 0.031 0.000 0.967 202 G HN 1.583 nan 8.290 nan 0.000 0.435 203 G N 1.748 110.580 108.800 0.055 0.000 2.225 203 G HA2 -0.204 3.761 3.960 0.008 0.000 0.267 203 G HA3 -0.204 3.761 3.960 0.008 0.000 0.267 203 G C 0.484 175.408 174.900 0.040 0.000 1.024 203 G CA 0.584 45.712 45.100 0.046 0.000 0.784 203 G HN 1.849 nan 8.290 nan 0.000 0.507 204 I N 0.522 121.129 120.570 0.061 0.000 2.529 204 I HA 0.788 4.963 4.170 0.008 0.000 0.284 204 I C 0.531 176.663 176.117 0.025 0.000 1.082 204 I CA 0.473 61.791 61.300 0.031 0.000 1.406 204 I CB 1.354 39.372 38.000 0.029 0.000 1.405 204 I HN 0.470 nan 8.210 nan 0.000 0.548 205 T N 1.445 115.990 114.554 -0.015 0.000 2.669 205 T HA 0.364 4.719 4.350 0.008 0.000 0.283 205 T C 0.576 175.245 174.700 -0.052 0.000 1.019 205 T CA 0.077 62.168 62.100 -0.015 0.000 1.039 205 T CB 0.940 69.803 68.868 -0.009 0.000 1.374 205 T HN 0.726 nan 8.240 nan 0.000 0.523 206 D N -0.040 120.336 120.400 -0.040 0.000 2.224 206 D HA -0.087 4.558 4.640 0.008 0.000 0.205 206 D C 1.734 177.997 176.300 -0.062 0.000 0.965 206 D CA 0.610 54.577 54.000 -0.055 0.000 0.852 206 D CB -0.164 40.616 40.800 -0.033 0.000 0.947 206 D HN 0.523 nan 8.370 nan 0.000 0.494 207 R N 0.312 120.783 120.500 -0.047 0.000 2.193 207 R HA 0.058 4.403 4.340 0.008 0.000 0.213 207 R C 1.690 177.957 176.300 -0.056 0.000 1.055 207 R CA 1.195 57.269 56.100 -0.044 0.000 0.995 207 R CB -0.154 30.128 30.300 -0.030 0.000 0.893 207 R HN 0.523 nan 8.270 nan 0.000 0.459 208 N N -0.643 118.016 118.700 -0.068 0.000 2.171 208 N HA -0.036 4.709 4.740 0.008 0.000 0.212 208 N C 1.387 176.820 175.510 -0.129 0.000 1.184 208 N CA -0.193 52.809 53.050 -0.080 0.000 0.888 208 N CB 0.283 38.736 38.487 -0.057 0.000 1.038 208 N HN -0.042 nan 8.380 nan 0.000 0.517 209 L N 2.434 123.551 121.223 -0.176 0.000 1.956 209 L HA -0.246 4.099 4.340 0.008 0.000 0.216 209 L C 2.739 179.432 176.870 -0.294 0.000 1.073 209 L CA 2.099 56.757 54.840 -0.303 0.000 0.762 209 L CB -1.300 40.539 42.059 -0.366 0.000 0.889 209 L HN 0.311 nan 8.230 nan 0.000 0.433 210 Q N -0.702 118.961 119.800 -0.228 0.000 2.047 210 Q HA -0.311 4.034 4.340 0.008 0.000 0.211 210 Q C 2.411 178.323 176.000 -0.147 0.000 1.005 210 Q CA 2.736 58.427 55.803 -0.186 0.000 0.866 210 Q CB -0.259 28.405 28.738 -0.122 0.000 0.938 210 Q HN 0.456 nan 8.270 nan 0.000 0.414 211 R N -0.176 120.257 120.500 -0.112 0.000 2.094 211 R HA -0.185 4.160 4.340 0.008 0.000 0.239 211 R C 2.421 178.670 176.300 -0.084 0.000 1.137 211 R CA 1.996 58.049 56.100 -0.080 0.000 0.943 211 R CB -0.528 29.734 30.300 -0.062 0.000 0.850 211 R HN 0.421 nan 8.270 nan 0.000 0.433 212 I N 0.861 121.364 120.570 -0.112 0.000 2.069 212 I HA -0.376 3.799 4.170 0.008 0.000 0.237 212 I C 2.346 178.404 176.117 -0.098 0.000 1.053 212 I CA 1.628 62.866 61.300 -0.103 0.000 1.311 212 I CB -0.475 37.442 38.000 -0.138 0.000 1.030 212 I HN 0.196 nan 8.210 nan 0.000 0.398 213 L N 0.166 121.286 121.223 -0.172 0.000 1.989 213 L HA -0.241 4.104 4.340 0.008 0.000 0.211 213 L C 2.530 179.380 176.870 -0.033 0.000 1.071 213 L CA 1.702 56.462 54.840 -0.134 0.000 0.749 213 L CB -0.843 41.005 42.059 -0.352 0.000 0.890 213 L HN 0.272 nan 8.230 nan 0.000 0.431 214 E N 0.040 120.209 120.200 -0.050 0.000 2.153 214 E HA -0.163 4.192 4.350 0.008 0.000 0.194 214 E C 2.050 178.651 176.600 0.000 0.000 0.988 214 E CA 1.033 57.429 56.400 -0.007 0.000 0.811 214 E CB -0.224 29.464 29.700 -0.020 0.000 0.746 214 E HN 0.566 nan 8.360 nan 0.000 0.466 215 G N 0.018 108.810 108.800 -0.013 0.000 2.985 215 G HA2 -0.099 3.866 3.960 0.008 0.000 0.209 215 G HA3 -0.099 3.866 3.960 0.008 0.000 0.209 215 G C 1.356 176.259 174.900 0.005 0.000 1.165 215 G CA 0.646 45.743 45.100 -0.005 0.000 0.776 215 G HN 0.309 nan 8.290 nan 0.000 0.541 216 S N -2.030 113.678 115.700 0.013 0.000 2.619 216 S HA 0.378 4.853 4.470 0.008 0.000 0.238 216 S C 1.755 176.381 174.600 0.043 0.000 1.068 216 S CA 1.141 59.356 58.200 0.025 0.000 0.926 216 S CB 0.279 63.495 63.200 0.025 0.000 0.864 216 S HN 1.344 nan 8.310 nan 0.000 0.493 217 G N 1.741 110.579 108.800 0.063 0.000 2.143 217 G HA2 -0.071 3.894 3.960 0.008 0.000 0.248 217 G HA3 -0.071 3.894 3.960 0.008 0.000 0.248 217 G C 0.311 175.279 174.900 0.113 0.000 0.991 217 G CA 0.101 45.253 45.100 0.086 0.000 0.689 217 G HN 1.329 nan 8.290 nan 0.000 0.522 218 A N -0.364 122.537 122.820 0.134 0.000 2.407 218 A HA 0.715 5.040 4.320 0.008 0.000 0.248 218 A C 1.496 179.270 177.584 0.316 0.000 1.082 218 A CA 1.358 53.496 52.037 0.169 0.000 0.785 218 A CB 0.425 19.513 19.000 0.146 0.000 1.020 218 A HN 1.396 nan 8.150 nan 0.000 0.489 219 T N -1.061 113.652 114.554 0.265 0.000 2.969 219 T HA 0.259 4.614 4.350 0.008 0.000 0.250 219 T C 0.281 175.208 174.700 0.379 0.000 1.021 219 T CA 0.272 62.563 62.100 0.319 0.000 1.003 219 T CB 0.011 68.899 68.868 0.033 0.000 1.040 219 T HN 0.678 nan 8.240 nan 0.000 0.492 220 E N 1.207 121.555 120.200 0.246 0.000 2.199 220 E HA 0.612 4.967 4.350 0.008 0.000 0.269 220 E C -1.426 175.299 176.600 0.207 0.000 0.899 220 E CA -1.105 55.386 56.400 0.150 0.000 0.772 220 E CB 2.035 31.753 29.700 0.030 0.000 1.155 220 E HN 0.508 nan 8.360 nan 0.000 0.408 221 F N -0.540 119.442 119.950 0.053 0.000 2.613 221 F HA 0.543 5.075 4.527 0.009 0.000 0.314 221 F C -0.981 174.857 175.800 0.063 0.000 1.075 221 F CA -1.073 56.954 58.000 0.046 0.000 0.945 221 F CB 1.591 40.593 39.000 0.002 0.000 1.310 221 F HN 0.361 nan 8.300 nan 0.000 0.467 222 H N 1.900 121.053 119.070 0.139 0.000 2.529 222 H HA 0.710 5.268 4.556 0.004 0.000 0.348 222 H C -1.289 174.117 175.328 0.129 0.000 1.079 222 H CA -0.710 55.353 56.048 0.025 0.000 1.198 222 H CB 1.657 31.424 29.762 0.008 0.000 1.521 222 H HN 1.153 nan 8.280 nan 0.000 0.514 223 C N 2.380 121.685 119.300 0.009 0.000 3.285 223 C HA 0.779 5.244 4.460 0.008 0.000 0.320 223 C C -0.287 174.701 174.990 -0.003 0.000 1.411 223 C CA -0.921 58.174 59.018 0.127 0.000 1.429 223 C CB 1.123 28.971 27.740 0.179 0.000 1.812 223 C HN 0.818 nan 8.230 nan 0.000 0.454 224 S N -0.343 115.395 115.700 0.063 0.000 2.745 224 S HA 0.670 5.144 4.470 0.008 0.000 0.283 224 S C -0.455 174.164 174.600 0.032 0.000 1.170 224 S CA 0.225 58.445 58.200 0.034 0.000 1.119 224 S CB 0.752 63.991 63.200 0.065 0.000 1.035 224 S HN 1.969 nan 8.310 nan 0.000 0.483 225 A N 4.657 127.487 122.820 0.016 0.000 3.157 225 A HA 0.449 4.774 4.320 0.008 0.000 0.276 225 A C 0.558 178.150 177.584 0.013 0.000 1.524 225 A CA -0.772 51.276 52.037 0.019 0.000 1.236 225 A CB -0.110 18.901 19.000 0.019 0.000 1.173 225 A HN 0.783 nan 8.150 nan 0.000 0.595 226 R N 0.608 121.117 120.500 0.017 0.000 2.598 226 R HA 0.676 5.020 4.340 0.008 0.000 0.279 226 R C -0.434 175.874 176.300 0.014 0.000 0.984 226 R CA -0.263 55.846 56.100 0.014 0.000 0.999 226 R CB 1.650 31.960 30.300 0.017 0.000 1.114 226 R HN 0.558 nan 8.270 nan 0.000 0.493 227 S N -0.245 115.462 115.700 0.013 0.000 2.599 227 S HA 0.421 4.896 4.470 0.008 0.000 0.287 227 S C -0.372 174.236 174.600 0.013 0.000 1.105 227 S CA -0.933 57.274 58.200 0.012 0.000 0.899 227 S CB 1.915 65.121 63.200 0.010 0.000 1.100 227 S HN 0.453 nan 8.310 nan 0.000 0.482 228 T N 2.452 117.014 114.554 0.013 0.000 2.897 228 T HA 0.480 4.834 4.350 0.008 0.000 0.294 228 T C -0.010 174.700 174.700 0.016 0.000 1.004 228 T CA -0.542 61.567 62.100 0.015 0.000 1.106 228 T CB 0.209 69.086 68.868 0.016 0.000 0.949 228 T HN 0.527 nan 8.240 nan 0.000 0.520 229 R N 1.183 121.695 120.500 0.020 0.000 2.803 229 R HA 0.395 4.740 4.340 0.008 0.000 0.276 229 R C -0.793 175.525 176.300 0.029 0.000 0.978 229 R CA -1.015 55.098 56.100 0.021 0.000 0.939 229 R CB 1.439 31.751 30.300 0.021 0.000 1.179 229 R HN 0.583 nan 8.270 nan 0.000 0.472 230 D N 0.617 121.035 120.400 0.029 0.000 2.382 230 D HA -0.012 4.633 4.640 0.008 0.000 0.245 230 D C -0.095 176.236 176.300 0.052 0.000 1.120 230 D CA 0.447 54.470 54.000 0.039 0.000 0.890 230 D CB 1.152 41.965 40.800 0.023 0.000 1.201 230 D HN 0.315 nan 8.370 nan 0.000 0.433 231 S N 1.608 117.360 115.700 0.087 0.000 2.566 231 S HA 0.233 4.708 4.470 0.008 0.000 0.280 231 S C 1.481 176.127 174.600 0.077 0.000 1.343 231 S CA 0.108 58.374 58.200 0.109 0.000 1.036 231 S CB 0.650 63.988 63.200 0.230 0.000 0.866 231 S HN 0.560 nan 8.310 nan 0.000 0.526 232 G N 3.393 112.236 108.800 0.071 0.000 2.920 232 G HA2 0.099 4.064 3.960 0.008 0.000 0.208 232 G HA3 0.099 4.064 3.960 0.008 0.000 0.208 232 G C 0.446 175.381 174.900 0.057 0.000 1.159 232 G CA -0.204 44.927 45.100 0.051 0.000 0.784 232 G HN 0.583 nan 8.290 nan 0.000 0.535 233 M N 0.788 120.442 119.600 0.090 0.000 2.268 233 M HA 0.186 4.671 4.480 0.008 0.000 0.349 233 M C 1.042 177.336 176.300 -0.010 0.000 1.485 233 M CA 0.345 55.697 55.300 0.087 0.000 1.094 233 M CB 1.103 33.824 32.600 0.202 0.000 1.843 233 M HN 0.077 nan 8.290 nan 0.000 0.460 234 K N 2.556 122.971 120.400 0.025 0.000 2.067 234 K HA 0.039 4.364 4.320 0.008 0.000 0.203 234 K C 0.355 176.950 176.600 -0.008 0.000 1.048 234 K CA 0.696 56.985 56.287 0.003 0.000 0.954 234 K CB 0.179 32.703 32.500 0.040 0.000 0.737 234 K HN 0.436 nan 8.250 nan 0.000 0.444 235 F N 2.699 122.613 119.950 -0.060 0.000 2.445 235 F HA 0.159 4.690 4.527 0.006 0.000 0.359 235 F C -0.351 175.380 175.800 -0.115 0.000 1.101 235 F CA -0.293 57.669 58.000 -0.064 0.000 1.177 235 F CB 0.486 39.478 39.000 -0.014 0.000 1.110 235 F HN -0.187 nan 8.300 nan 0.000 0.522 236 R N 4.382 124.277 120.500 -1.007 0.000 2.621 236 R HA 0.267 4.611 4.340 0.008 0.000 0.292 236 R C -1.137 174.731 176.300 -0.720 0.000 0.969 236 R CA -1.089 54.503 56.100 -0.848 0.000 0.887 236 R CB 1.519 31.216 30.300 -1.004 0.000 1.180 236 R HN 0.523 nan 8.270 nan 0.000 0.450 237 N N 1.200 119.783 118.700 -0.195 0.000 2.558 237 N HA 0.026 4.771 4.740 0.008 0.000 0.242 237 N C 0.308 175.865 175.510 0.077 0.000 0.979 237 N CA -0.164 52.859 53.050 -0.045 0.000 0.931 237 N CB 1.442 40.007 38.487 0.130 0.000 1.122 237 N HN 0.682 nan 8.380 nan 0.000 0.508 238 S N 1.329 117.035 115.700 0.009 0.000 2.453 238 S HA -0.133 4.342 4.470 0.008 0.000 0.231 238 S C 1.765 176.390 174.600 0.042 0.000 1.005 238 S CA 1.008 59.234 58.200 0.044 0.000 0.949 238 S CB -0.247 62.951 63.200 -0.003 0.000 0.774 238 S HN 0.539 nan 8.310 nan 0.000 0.510 239 S N 1.107 116.827 115.700 0.033 0.000 2.428 239 S HA 0.095 4.570 4.470 0.008 0.000 0.230 239 S C 0.722 175.341 174.600 0.031 0.000 1.014 239 S CA 0.089 58.306 58.200 0.029 0.000 0.957 239 S CB -0.785 62.432 63.200 0.028 0.000 0.784 239 S HN 0.337 nan 8.310 nan 0.000 0.499 240 V N 2.143 122.082 119.914 0.041 0.000 2.649 240 V HA 0.712 4.837 4.120 0.008 0.000 0.292 240 V C 0.587 176.685 176.094 0.006 0.000 1.055 240 V CA -0.170 62.146 62.300 0.027 0.000 1.023 240 V CB 0.728 32.574 31.823 0.037 0.000 0.992 240 V HN 0.626 nan 8.190 nan 0.000 0.480 241 A N 5.559 128.376 122.820 -0.006 0.000 2.347 241 A HA 0.989 5.314 4.320 0.008 0.000 0.301 241 A C -0.682 176.883 177.584 -0.032 0.000 1.163 241 A CA -0.810 51.214 52.037 -0.022 0.000 0.860 241 A CB 1.657 20.649 19.000 -0.013 0.000 1.367 241 A HN 0.645 nan 8.150 nan 0.000 0.461 242 M N 1.195 120.771 119.600 -0.039 0.000 2.090 242 M HA 0.444 4.928 4.480 0.008 0.000 0.277 242 M C 0.436 176.720 176.300 -0.027 0.000 0.935 242 M CA 0.090 55.368 55.300 -0.036 0.000 0.966 242 M CB 0.075 32.643 32.600 -0.053 0.000 1.635 242 M HN 1.694 nan 8.290 nan 0.000 0.446 249 S N -0.971 114.730 115.700 0.002 0.000 2.556 249 S HA 0.510 4.985 4.470 0.008 0.000 0.280 249 S C -0.549 174.026 174.600 -0.041 0.000 1.141 249 S CA -0.083 58.125 58.200 0.012 0.000 0.883 249 S CB 1.646 64.875 63.200 0.049 0.000 1.103 249 S HN 0.805 nan 8.310 nan 0.000 0.453 250 E N 1.857 121.994 120.200 -0.105 0.000 2.511 250 E HA 0.236 4.591 4.350 0.008 0.000 0.196 250 E C -0.508 175.757 176.600 -0.558 0.000 1.066 250 E CA 0.758 56.959 56.400 -0.331 0.000 0.871 250 E CB -0.039 29.401 29.700 -0.434 0.000 0.863 250 E HN 0.644 nan 8.360 nan 0.000 0.520 251 Y N -1.027 119.268 120.300 -0.008 0.000 2.696 251 Y HA 0.252 4.811 4.550 0.015 0.000 0.255 251 Y C 0.062 175.959 175.900 -0.006 0.000 1.103 251 Y CA -0.575 57.520 58.100 -0.008 0.000 1.126 251 Y CB 0.527 38.976 38.460 -0.019 0.000 1.197 251 Y HN -0.099 nan 8.280 nan 0.000 0.574 252 S N -0.068 115.677 115.700 0.076 0.000 2.634 252 S HA 0.892 5.367 4.470 0.008 0.000 0.296 252 S C -1.155 173.462 174.600 0.027 0.000 1.104 252 S CA -0.780 57.453 58.200 0.055 0.000 0.920 252 S CB 2.177 65.403 63.200 0.044 0.000 1.111 252 S HN 0.184 nan 8.310 nan 0.000 0.493 253 L N 0.819 122.058 121.223 0.026 0.000 2.410 253 L HA 0.584 4.929 4.340 0.008 0.000 0.270 253 L C -0.515 176.364 176.870 0.016 0.000 0.983 253 L CA -0.731 54.120 54.840 0.018 0.000 0.822 253 L CB 2.206 44.277 42.059 0.020 0.000 1.285 253 L HN 0.635 nan 8.230 nan 0.000 0.409 254 K N 2.343 122.751 120.400 0.013 0.000 2.183 254 K HA 0.733 5.058 4.320 0.008 0.000 0.274 254 K C -1.245 175.363 176.600 0.013 0.000 1.009 254 K CA -0.553 55.742 56.287 0.014 0.000 0.888 254 K CB 2.184 34.692 32.500 0.014 0.000 1.078 254 K HN 0.259 nan 8.250 nan 0.000 0.459 255 V N 2.247 122.169 119.914 0.012 0.000 2.733 255 V HA 0.131 4.256 4.120 0.008 0.000 0.306 255 V C -0.324 175.776 176.094 0.009 0.000 1.084 255 V CA -1.064 61.242 62.300 0.011 0.000 0.905 255 V CB 2.160 33.989 31.823 0.011 0.000 1.010 255 V HN 0.805 nan 8.190 nan 0.000 0.424 256 T N 3.526 118.084 114.554 0.007 0.000 2.866 256 T HA 0.005 4.360 4.350 0.008 0.000 0.293 256 T C -0.107 174.595 174.700 0.004 0.000 1.005 256 T CA 0.661 62.763 62.100 0.003 0.000 1.162 256 T CB 0.023 68.889 68.868 -0.004 0.000 0.968 256 T HN 0.726 nan 8.240 nan 0.000 0.530 257 D N 3.040 123.443 120.400 0.005 0.000 2.329 257 D HA 0.187 4.832 4.640 0.008 0.000 0.232 257 D C 1.523 177.826 176.300 0.005 0.000 1.088 257 D CA -0.698 53.305 54.000 0.006 0.000 0.835 257 D CB 1.425 42.229 40.800 0.008 0.000 1.078 257 D HN 0.296 nan 8.370 nan 0.000 0.495 258 V N 2.537 122.454 119.914 0.004 0.000 2.282 258 V HA -0.236 3.889 4.120 0.008 0.000 0.249 258 V C 2.252 178.349 176.094 0.006 0.000 1.057 258 V CA 2.297 64.599 62.300 0.004 0.000 1.032 258 V CB -1.621 30.204 31.823 0.004 0.000 0.645 258 V HN 0.639 nan 8.190 nan 0.000 0.447 259 T N -0.683 113.875 114.554 0.006 0.000 2.821 259 T HA -0.169 4.186 4.350 0.008 0.000 0.267 259 T C 1.966 176.671 174.700 0.008 0.000 1.046 259 T CA 1.861 63.965 62.100 0.007 0.000 1.139 259 T CB -0.347 68.524 68.868 0.005 0.000 0.871 259 T HN 0.599 nan 8.240 nan 0.000 0.454 260 K N 0.262 120.667 120.400 0.008 0.000 2.063 260 K HA -0.055 4.270 4.320 0.008 0.000 0.208 260 K C 2.228 178.838 176.600 0.017 0.000 1.048 260 K CA 1.453 57.746 56.287 0.011 0.000 0.928 260 K CB -0.385 32.122 32.500 0.012 0.000 0.713 260 K HN 0.257 nan 8.250 nan 0.000 0.442 261 V N 0.898 120.821 119.914 0.016 0.000 2.453 261 V HA -0.187 3.938 4.120 0.008 0.000 0.247 261 V C 2.343 178.453 176.094 0.026 0.000 1.048 261 V CA 1.413 63.725 62.300 0.021 0.000 1.049 261 V CB -0.421 31.406 31.823 0.005 0.000 0.672 261 V HN 0.276 nan 8.190 nan 0.000 0.457 262 R N 0.033 120.544 120.500 0.018 0.000 2.073 262 R HA -0.189 4.156 4.340 0.008 0.000 0.234 262 R C 2.602 178.914 176.300 0.020 0.000 1.134 262 R CA 2.068 58.180 56.100 0.019 0.000 0.952 262 R CB -0.590 29.718 30.300 0.013 0.000 0.850 262 R HN 0.615 nan 8.270 nan 0.000 0.433 263 T N -0.280 114.283 114.554 0.014 0.000 2.788 263 T HA -0.098 4.257 4.350 0.008 0.000 0.268 263 T C 1.877 176.580 174.700 0.005 0.000 1.044 263 T CA 1.122 63.226 62.100 0.007 0.000 1.139 263 T CB -0.113 68.754 68.868 -0.001 0.000 0.867 263 T HN 0.205 nan 8.240 nan 0.000 0.454 264 L N 1.155 122.391 121.223 0.022 0.000 2.093 264 L HA 0.007 4.352 4.340 0.008 0.000 0.208 264 L C 2.860 179.773 176.870 0.071 0.000 1.085 264 L CA 1.727 56.588 54.840 0.035 0.000 0.755 264 L CB -0.654 41.466 42.059 0.102 0.000 0.904 264 L HN 0.519 nan 8.230 nan 0.000 0.435 265 N N -0.050 118.698 118.700 0.080 0.000 2.142 265 N HA -0.183 4.562 4.740 0.008 0.000 0.186 265 N C 1.932 177.476 175.510 0.057 0.000 1.023 265 N CA 1.026 54.129 53.050 0.088 0.000 0.852 265 N CB 0.091 38.616 38.487 0.062 0.000 0.998 265 N HN 0.299 nan 8.380 nan 0.000 0.424 266 A N 1.315 124.154 122.820 0.031 0.000 1.873 266 A HA -0.072 4.253 4.320 0.008 0.000 0.215 266 A C 2.142 179.726 177.584 0.000 0.000 1.186 266 A CA 0.927 52.975 52.037 0.019 0.000 0.616 266 A CB -0.685 18.322 19.000 0.010 0.000 0.823 266 A HN 0.346 nan 8.150 nan 0.000 0.442 267 I N 0.052 120.606 120.570 -0.027 0.000 2.151 267 I HA -0.334 3.841 4.170 0.008 0.000 0.243 267 I C 2.973 179.032 176.117 -0.096 0.000 1.080 267 I CA 1.239 62.497 61.300 -0.070 0.000 1.339 267 I CB -0.370 37.562 38.000 -0.113 0.000 1.039 267 I HN 0.358 nan 8.210 nan 0.000 0.409 268 A N 0.742 123.505 122.820 -0.096 0.000 1.865 268 A HA -0.254 4.071 4.320 0.008 0.000 0.217 268 A C 2.299 179.929 177.584 0.077 0.000 1.191 268 A CA 1.846 53.817 52.037 -0.111 0.000 0.623 268 A CB -0.584 18.433 19.000 0.029 0.000 0.826 268 A HN 0.342 nan 8.150 nan 0.000 0.444 269 K N -0.230 120.234 120.400 0.106 0.000 2.281 269 K HA -0.088 4.237 4.320 0.008 0.000 0.203 269 K C 0.558 177.218 176.600 0.101 0.000 1.046 269 K CA 1.195 57.557 56.287 0.125 0.000 0.938 269 K CB -0.146 32.403 32.500 0.083 0.000 0.737 269 K HN 0.456 nan 8.250 nan 0.000 0.458 270 N N 0.237 118.974 118.700 0.063 0.000 2.214 270 N HA 0.141 4.886 4.740 0.008 0.000 0.214 270 N C 0.282 175.819 175.510 0.045 0.000 1.132 270 N CA 0.174 53.251 53.050 0.044 0.000 0.856 270 N CB 0.788 39.286 38.487 0.019 0.000 1.020 270 N HN 0.107 nan 8.380 nan 0.000 0.509 271 I N 0.000 120.615 120.570 0.075 0.000 2.984 271 I HA 0.000 4.175 4.170 0.008 0.000 0.288 271 I CA 0.000 61.351 61.300 0.085 0.000 1.566 271 I CB 0.000 38.024 38.000 0.041 0.000 1.214 271 I HN 0.000 nan 8.210 nan 0.000 0.494