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 2f1v_1_D DATA FIRST_RESID 2 DATA SEQUENCE EAGEFFMRAG SATVRPTEXX XXXXXXXGGF SVTNNTQLGL TFTYMATDNI DATA SEQUENCE GVELLAATPF RHKIGTRATG DIATVHHLPP TLMAQWYFGD ASSKFRPYVG DATA SEQUENCE AGINYTTFFD NGFNDHGKEA GLSDLSLKDS WGAAGQVGVD YLINRDWLVN DATA SEQUENCE MSVWYMDIDT TANYKLGGAQ QHDSVRLDPW VFMFSAGYRF H 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 2 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.509 176.600 -0.151 0.000 1.382 2 E CA 0.000 56.332 56.400 -0.114 0.000 0.976 2 E CB 0.000 29.578 29.700 -0.204 0.000 0.812 3 A N 0.919 123.656 122.820 -0.138 0.000 2.567 3 A HA 0.383 4.703 4.320 0.000 0.000 0.240 3 A C 1.371 178.870 177.584 -0.141 0.000 1.053 3 A CA 1.603 53.542 52.037 -0.163 0.000 0.755 3 A CB -0.395 18.547 19.000 -0.097 0.000 0.978 3 A HN 0.585 nan 8.150 nan 0.000 0.507 4 G N 1.099 109.731 108.800 -0.280 0.000 2.217 4 G HA2 -0.235 3.725 3.960 0.000 0.000 0.246 4 G HA3 -0.235 3.725 3.960 0.000 0.000 0.246 4 G C 0.259 175.154 174.900 -0.009 0.000 0.990 4 G CA 0.484 45.536 45.100 -0.079 0.000 0.627 4 G HN 1.090 nan 8.290 nan 0.000 0.522 5 E N -0.253 119.859 120.200 -0.147 0.000 2.366 5 E HA 0.558 4.908 4.350 0.000 0.000 0.266 5 E C -0.999 175.692 176.600 0.152 0.000 1.051 5 E CA -0.811 55.571 56.400 -0.031 0.000 0.884 5 E CB 0.373 29.984 29.700 -0.149 0.000 1.006 5 E HN 0.290 nan 8.360 nan 0.000 0.417 6 F N 5.802 125.838 119.950 0.143 0.000 2.539 6 F HA 0.457 4.984 4.527 0.000 0.000 0.318 6 F C -1.744 174.277 175.800 0.369 0.000 1.135 6 F CA -0.948 57.186 58.000 0.223 0.000 0.915 6 F CB 0.778 39.906 39.000 0.213 0.000 1.176 6 F HN 0.395 nan 8.300 nan 0.000 0.440 7 F N 5.297 124.931 119.950 -0.527 0.000 2.588 7 F HA 0.714 5.242 4.527 0.001 0.000 0.310 7 F C -1.336 174.152 175.800 -0.520 0.000 1.082 7 F CA -1.334 56.421 58.000 -0.408 0.000 0.929 7 F CB 1.781 40.580 39.000 -0.334 0.000 1.254 7 F HN 0.523 nan 8.300 nan 0.000 0.455 8 M N 3.885 123.407 119.600 -0.129 0.000 2.383 8 M HA 0.575 5.055 4.480 0.000 0.000 0.325 8 M C -1.335 174.951 176.300 -0.023 0.000 1.092 8 M CA -0.495 54.694 55.300 -0.185 0.000 0.961 8 M CB 1.760 34.369 32.600 0.016 0.000 1.672 8 M HN 0.887 nan 8.290 nan 0.000 0.438 9 R N 2.862 123.315 120.500 -0.080 0.000 2.589 9 R HA 0.835 5.176 4.340 0.000 0.000 0.293 9 R C -1.289 175.013 176.300 0.004 0.000 0.963 9 R CA -0.768 55.365 56.100 0.054 0.000 0.905 9 R CB 2.046 32.427 30.300 0.136 0.000 1.144 9 R HN 0.752 nan 8.270 nan 0.000 0.459 10 A N 1.214 124.083 122.820 0.082 0.000 2.374 10 A HA 0.857 5.178 4.320 0.000 0.000 0.305 10 A C -0.489 177.163 177.584 0.114 0.000 1.053 10 A CA -0.391 51.687 52.037 0.068 0.000 0.726 10 A CB 1.999 21.046 19.000 0.078 0.000 1.229 10 A HN 0.844 nan 8.150 nan 0.000 0.431 11 G N -0.001 108.859 108.800 0.099 0.000 2.348 11 G HA2 0.583 4.543 3.960 0.000 0.000 0.296 11 G HA3 0.583 4.543 3.960 0.000 0.000 0.296 11 G C -0.523 174.445 174.900 0.114 0.000 1.258 11 G CA 0.184 45.365 45.100 0.134 0.000 0.868 11 G HN 1.702 nan 8.290 nan 0.000 0.488 12 S N -0.740 115.055 115.700 0.158 0.000 2.499 12 S HA 0.763 5.233 4.470 0.000 0.000 0.279 12 S C 0.035 174.707 174.600 0.120 0.000 1.219 12 S CA 0.298 58.578 58.200 0.134 0.000 1.062 12 S CB 1.559 64.867 63.200 0.180 0.000 0.978 12 S HN 2.005 nan 8.310 nan 0.000 0.489 13 A N 2.940 125.823 122.820 0.104 0.000 2.330 13 A HA 0.711 5.031 4.320 0.000 0.000 0.313 13 A C -0.136 177.591 177.584 0.238 0.000 1.124 13 A CA -0.739 51.375 52.037 0.128 0.000 0.774 13 A CB 1.149 20.222 19.000 0.122 0.000 1.198 13 A HN 0.773 nan 8.150 nan 0.000 0.465 14 T N 2.124 116.810 114.554 0.220 0.000 2.786 14 T HA 0.470 4.820 4.350 0.000 0.000 0.283 14 T C -0.448 174.400 174.700 0.246 0.000 0.992 14 T CA -0.278 61.981 62.100 0.265 0.000 0.954 14 T CB 1.210 70.205 68.868 0.210 0.000 0.934 14 T HN 0.418 nan 8.240 nan 0.000 0.440 15 V N 5.263 125.282 119.914 0.175 0.000 2.383 15 V HA 0.425 4.545 4.120 0.000 0.000 0.275 15 V C 0.334 176.532 176.094 0.174 0.000 1.036 15 V CA -0.620 61.705 62.300 0.043 0.000 0.889 15 V CB 0.861 32.546 31.823 -0.231 0.000 0.985 15 V HN 0.712 nan 8.190 nan 0.000 0.459 16 R N 6.032 126.654 120.500 0.203 0.000 2.363 16 R HA 0.325 4.666 4.340 0.000 0.000 0.297 16 R C -2.765 173.627 176.300 0.154 0.000 1.208 16 R CA -1.739 54.495 56.100 0.224 0.000 1.121 16 R CB 1.445 31.960 30.300 0.357 0.000 1.124 16 R HN 0.460 nan 8.270 nan 0.000 0.561 17 P HA -0.053 nan 4.420 nan 0.000 0.265 17 P C -0.273 177.055 177.300 0.047 0.000 1.193 17 P CA 0.250 63.323 63.100 -0.044 0.000 0.765 17 P CB 0.880 32.486 31.700 -0.157 0.000 0.823 18 T N 2.847 117.427 114.554 0.043 0.000 2.907 18 T HA 0.211 4.561 4.350 0.000 0.000 0.284 18 T C 0.362 175.112 174.700 0.082 0.000 1.004 18 T CA -0.274 61.894 62.100 0.113 0.000 1.063 18 T CB 0.593 69.543 68.868 0.137 0.000 0.992 18 T HN 0.320 nan 8.240 nan 0.000 0.483 30 G N -0.022 108.833 108.800 0.092 0.000 2.478 30 G HA2 0.521 4.481 3.960 0.000 0.000 0.317 30 G HA3 0.521 4.481 3.960 0.000 0.000 0.317 30 G C -1.642 173.360 174.900 0.170 0.000 1.259 30 G CA -0.526 44.640 45.100 0.111 0.000 0.933 30 G HN 0.466 nan 8.290 nan 0.000 0.478 31 F N 4.492 124.448 119.950 0.011 0.000 2.329 31 F HA 0.453 4.980 4.527 0.000 0.000 0.362 31 F C 0.875 176.677 175.800 0.003 0.000 1.113 31 F CA -1.247 56.756 58.000 0.005 0.000 1.212 31 F CB 0.526 39.526 39.000 0.001 0.000 1.509 31 F HN 0.418 nan 8.300 nan 0.000 0.546 32 S N 3.162 118.754 115.700 -0.180 0.000 2.646 32 S HA 0.861 5.331 4.470 0.000 0.000 0.276 32 S C -0.830 173.589 174.600 -0.302 0.000 1.222 32 S CA -0.639 57.459 58.200 -0.170 0.000 1.014 32 S CB 2.055 65.209 63.200 -0.077 0.000 0.991 32 S HN 0.260 nan 8.310 nan 0.000 0.533 33 V N 1.650 121.449 119.914 -0.190 0.000 2.567 33 V HA 0.383 4.503 4.120 0.000 0.000 0.298 33 V C 0.475 176.537 176.094 -0.053 0.000 1.047 33 V CA -0.751 61.444 62.300 -0.175 0.000 0.880 33 V CB 1.332 33.019 31.823 -0.226 0.000 1.009 33 V HN 1.113 nan 8.190 nan 0.000 0.429 34 T N 4.000 118.558 114.554 0.007 0.000 2.855 34 T HA 0.139 4.489 4.350 0.000 0.000 0.314 34 T C 0.383 175.199 174.700 0.193 0.000 1.077 34 T CA -0.040 62.103 62.100 0.072 0.000 1.095 34 T CB 0.209 69.109 68.868 0.054 0.000 0.987 34 T HN 0.688 nan 8.240 nan 0.000 0.546 35 N N 2.984 121.775 118.700 0.151 0.000 2.515 35 N HA 0.356 5.096 4.740 0.000 0.000 0.279 35 N C -0.627 174.985 175.510 0.170 0.000 1.164 35 N CA -0.383 52.784 53.050 0.194 0.000 0.982 35 N CB 0.910 39.475 38.487 0.130 0.000 1.170 35 N HN 0.678 nan 8.380 nan 0.000 0.474 36 N N -1.144 117.671 118.700 0.192 0.000 2.308 36 N HA 0.272 5.012 4.740 0.000 0.000 0.283 36 N C -1.802 173.844 175.510 0.227 0.000 1.105 36 N CA -0.489 52.619 53.050 0.097 0.000 0.840 36 N CB 1.732 40.129 38.487 -0.150 0.000 1.633 36 N HN 0.374 nan 8.380 nan 0.000 0.476 37 T N 1.623 116.261 114.554 0.139 0.000 2.792 37 T HA 0.538 4.888 4.350 0.000 0.000 0.280 37 T C -1.212 173.485 174.700 -0.006 0.000 0.990 37 T CA -0.349 61.837 62.100 0.144 0.000 0.960 37 T CB 0.677 69.609 68.868 0.107 0.000 0.939 37 T HN 0.374 nan 8.240 nan 0.000 0.439 38 Q N 2.353 122.084 119.800 -0.114 0.000 2.892 38 Q HA 0.421 4.762 4.340 0.000 0.000 0.307 38 Q C -0.719 175.156 176.000 -0.208 0.000 1.039 38 Q CA -0.968 54.631 55.803 -0.341 0.000 0.792 38 Q CB 1.964 30.148 28.738 -0.923 0.000 1.504 38 Q HN 0.708 nan 8.270 nan 0.000 0.487 39 L N 1.342 122.442 121.223 -0.205 0.000 2.462 39 L HA 0.350 4.690 4.340 0.000 0.000 0.272 39 L C -0.103 176.709 176.870 -0.096 0.000 1.166 39 L CA 0.327 55.106 54.840 -0.101 0.000 0.880 39 L CB 0.235 42.247 42.059 -0.078 0.000 1.142 39 L HN 0.673 nan 8.230 nan 0.000 0.473 40 G N 6.243 115.028 108.800 -0.026 0.000 2.415 40 G HA2 0.626 4.586 3.960 0.000 0.000 0.327 40 G HA3 0.626 4.586 3.960 0.000 0.000 0.327 40 G C -1.242 173.646 174.900 -0.019 0.000 1.182 40 G CA -0.552 44.541 45.100 -0.013 0.000 0.924 40 G HN 0.578 nan 8.290 nan 0.000 0.470 41 L N 1.658 122.849 121.223 -0.054 0.000 2.436 41 L HA 0.620 4.960 4.340 0.000 0.000 0.268 41 L C -0.126 176.570 176.870 -0.290 0.000 0.974 41 L CA -0.889 53.844 54.840 -0.179 0.000 0.826 41 L CB 2.881 44.844 42.059 -0.160 0.000 1.291 41 L HN 0.725 nan 8.230 nan 0.000 0.406 42 T N -0.986 113.314 114.554 -0.423 0.000 2.861 42 T HA 0.733 5.083 4.350 0.000 0.000 0.287 42 T C -0.904 173.396 174.700 -0.667 0.000 1.003 42 T CA -0.550 61.355 62.100 -0.325 0.000 0.977 42 T CB 1.307 70.194 68.868 0.032 0.000 0.996 42 T HN 0.153 nan 8.240 nan 0.000 0.448 43 F N 1.246 121.193 119.950 -0.004 0.000 2.449 43 F HA 0.658 5.185 4.527 0.000 0.000 0.342 43 F C 0.560 176.300 175.800 -0.100 0.000 1.127 43 F CA -0.674 57.292 58.000 -0.057 0.000 0.975 43 F CB 2.383 41.520 39.000 0.229 0.000 1.146 43 F HN 0.638 nan 8.300 nan 0.000 0.444 44 T N 2.155 116.504 114.554 -0.342 0.000 2.900 44 T HA 0.423 4.773 4.350 0.000 0.000 0.295 44 T C -1.958 172.678 174.700 -0.106 0.000 1.044 44 T CA -0.778 61.128 62.100 -0.324 0.000 0.995 44 T CB 1.807 70.195 68.868 -0.800 0.000 1.072 44 T HN 0.449 nan 8.240 nan 0.000 0.473 45 Y N 2.386 122.683 120.300 -0.004 0.000 2.462 45 Y HA 0.608 5.159 4.550 0.001 0.000 0.346 45 Y C -1.035 174.893 175.900 0.046 0.000 0.976 45 Y CA -1.611 56.548 58.100 0.099 0.000 1.044 45 Y CB 1.408 39.951 38.460 0.138 0.000 1.230 45 Y HN 0.417 nan 8.280 nan 0.000 0.455 46 M N 5.852 124.992 119.600 -0.765 0.000 2.108 46 M HA 0.303 4.784 4.480 0.000 0.000 0.347 46 M C 0.918 176.851 176.300 -0.612 0.000 1.326 46 M CA -0.020 54.945 55.300 -0.559 0.000 1.126 46 M CB 0.352 32.694 32.600 -0.429 0.000 1.606 46 M HN 0.963 nan 8.290 nan 0.000 0.462 47 A N 3.837 126.530 122.820 -0.212 0.000 1.858 47 A HA -0.042 4.278 4.320 0.000 0.000 0.216 47 A C 1.340 178.868 177.584 -0.094 0.000 1.190 47 A CA 2.231 54.246 52.037 -0.038 0.000 0.617 47 A CB -0.244 18.784 19.000 0.046 0.000 0.827 47 A HN 0.763 nan 8.150 nan 0.000 0.443 48 T N -5.441 109.036 114.554 -0.129 0.000 2.573 48 T HA 0.430 4.780 4.350 0.000 0.000 0.259 48 T C -0.009 174.576 174.700 -0.190 0.000 0.886 48 T CA 0.202 62.226 62.100 -0.126 0.000 1.110 48 T CB 0.463 69.278 68.868 -0.088 0.000 1.421 48 T HN -0.040 nan 8.240 nan 0.000 0.523 49 D N 0.191 120.482 120.400 -0.181 0.000 2.363 49 D HA 0.176 4.816 4.640 0.000 0.000 0.220 49 D C 0.849 176.967 176.300 -0.304 0.000 0.994 49 D CA 0.726 54.601 54.000 -0.208 0.000 0.890 49 D CB -0.134 40.578 40.800 -0.146 0.000 0.906 49 D HN 0.496 nan 8.370 nan 0.000 0.530 50 N N -1.144 117.304 118.700 -0.420 0.000 2.272 50 N HA 0.202 4.942 4.740 0.000 0.000 0.228 50 N C 0.039 175.148 175.510 -0.669 0.000 1.206 50 N CA -0.154 52.453 53.050 -0.739 0.000 0.855 50 N CB 1.435 39.094 38.487 -1.379 0.000 1.248 50 N HN -0.006 nan 8.380 nan 0.000 0.476 51 I N 1.187 121.519 120.570 -0.396 0.000 2.325 51 I HA 0.447 4.617 4.170 0.000 0.000 0.291 51 I C 0.437 176.544 176.117 -0.017 0.000 1.019 51 I CA -0.555 60.674 61.300 -0.118 0.000 1.302 51 I CB 1.119 39.129 38.000 0.017 0.000 1.401 51 I HN 0.011 nan 8.210 nan 0.000 0.485 52 G N 5.001 113.866 108.800 0.108 0.000 2.481 52 G HA2 0.645 4.605 3.960 0.000 0.000 0.315 52 G HA3 0.645 4.605 3.960 0.000 0.000 0.315 52 G C -1.451 173.538 174.900 0.148 0.000 1.231 52 G CA -0.435 44.752 45.100 0.146 0.000 0.968 52 G HN 0.319 nan 8.290 nan 0.000 0.482 53 V N 0.853 120.858 119.914 0.151 0.000 2.444 53 V HA 0.556 4.676 4.120 0.000 0.000 0.294 53 V C -0.396 175.791 176.094 0.156 0.000 1.022 53 V CA -0.534 61.865 62.300 0.165 0.000 0.850 53 V CB 1.440 33.383 31.823 0.200 0.000 0.992 53 V HN 0.851 nan 8.190 nan 0.000 0.426 54 E N 4.631 124.923 120.200 0.154 0.000 2.293 54 E HA 0.513 4.863 4.350 0.000 0.000 0.270 54 E C -1.996 174.745 176.600 0.236 0.000 0.879 54 E CA -0.700 55.801 56.400 0.168 0.000 0.756 54 E CB 2.272 32.056 29.700 0.139 0.000 1.208 54 E HN 0.500 nan 8.360 nan 0.000 0.428 55 L N 5.819 127.211 121.223 0.282 0.000 2.333 55 L HA 0.466 4.806 4.340 0.000 0.000 0.280 55 L C -1.627 175.445 176.870 0.336 0.000 1.004 55 L CA -0.787 54.237 54.840 0.307 0.000 0.820 55 L CB 1.330 43.568 42.059 0.298 0.000 1.247 55 L HN 0.624 nan 8.230 nan 0.000 0.416 56 L N 5.406 126.782 121.223 0.254 0.000 2.295 56 L HA 0.835 5.175 4.340 0.000 0.000 0.285 56 L C -0.579 176.352 176.870 0.101 0.000 1.035 56 L CA 0.065 54.969 54.840 0.106 0.000 0.806 56 L CB 1.398 43.326 42.059 -0.218 0.000 1.214 56 L HN 0.747 nan 8.230 nan 0.000 0.426 57 A N 4.102 126.995 122.820 0.122 0.000 2.401 57 A HA 1.024 5.344 4.320 0.000 0.000 0.310 57 A C -1.068 176.557 177.584 0.068 0.000 1.075 57 A CA -0.033 52.092 52.037 0.148 0.000 0.746 57 A CB 1.598 20.788 19.000 0.317 0.000 1.277 57 A HN 1.377 nan 8.150 nan 0.000 0.425 58 A N 0.362 123.213 122.820 0.051 0.000 2.587 58 A HA 0.844 5.164 4.320 0.000 0.000 0.293 58 A C 0.095 177.617 177.584 -0.103 0.000 1.087 58 A CA 0.059 52.069 52.037 -0.044 0.000 0.692 58 A CB 0.539 19.529 19.000 -0.017 0.000 1.291 58 A HN 1.809 nan 8.150 nan 0.000 0.407 59 T N 0.280 114.703 114.554 -0.217 0.000 2.766 59 T HA 0.553 4.904 4.350 0.000 0.000 0.295 59 T C -2.455 172.068 174.700 -0.295 0.000 1.024 59 T CA -1.234 60.750 62.100 -0.193 0.000 1.018 59 T CB 0.183 68.932 68.868 -0.199 0.000 1.002 59 T HN 0.464 nan 8.240 nan 0.000 0.532 60 P HA 0.243 nan 4.420 nan 0.000 0.271 60 P C -0.818 176.288 177.300 -0.323 0.000 1.216 60 P CA -0.396 62.609 63.100 -0.158 0.000 0.771 60 P CB 0.164 31.883 31.700 0.032 0.000 0.864 61 F N 2.000 121.717 119.950 -0.389 0.000 2.382 61 F HA 0.415 4.942 4.527 0.000 0.000 0.331 61 F C 1.615 177.165 175.800 -0.417 0.000 1.121 61 F CA -0.009 57.714 58.000 -0.462 0.000 1.183 61 F CB 0.887 39.493 39.000 -0.657 0.000 1.207 61 F HN 0.202 nan 8.300 nan 0.000 0.555 62 R N 2.422 122.738 120.500 -0.308 0.000 2.502 62 R HA 0.367 4.707 4.340 0.000 0.000 0.300 62 R C -1.647 174.329 176.300 -0.540 0.000 0.984 62 R CA -0.554 55.281 56.100 -0.441 0.000 0.882 62 R CB 0.759 30.897 30.300 -0.271 0.000 1.180 62 R HN 0.734 nan 8.270 nan 0.000 0.444 63 H N 2.873 121.845 119.070 -0.165 0.000 2.679 63 H HA 0.380 4.936 4.556 0.000 0.000 0.367 63 H C -0.688 174.556 175.328 -0.139 0.000 1.162 63 H CA -0.901 55.092 56.048 -0.092 0.000 1.181 63 H CB 2.248 31.995 29.762 -0.024 0.000 1.693 63 H HN 0.381 nan 8.280 nan 0.000 0.538 64 K N 2.164 122.570 120.400 0.010 0.000 2.182 64 K HA 0.527 4.847 4.320 0.000 0.000 0.262 64 K C -0.196 176.350 176.600 -0.090 0.000 0.957 64 K CA -0.481 55.774 56.287 -0.054 0.000 0.842 64 K CB 1.967 34.439 32.500 -0.047 0.000 1.099 64 K HN 0.347 nan 8.250 nan 0.000 0.438 65 I N 0.819 121.310 120.570 -0.132 0.000 2.750 65 I HA 0.647 4.817 4.170 0.000 0.000 0.308 65 I C 0.448 176.470 176.117 -0.158 0.000 1.016 65 I CA -0.582 60.575 61.300 -0.239 0.000 1.098 65 I CB 2.105 39.918 38.000 -0.312 0.000 1.279 65 I HN 0.837 nan 8.210 nan 0.000 0.454 66 G N 1.764 110.443 108.800 -0.202 0.000 2.320 66 G HA2 0.495 4.456 3.960 0.000 0.000 0.296 66 G HA3 0.495 4.456 3.960 0.000 0.000 0.296 66 G C -1.183 173.691 174.900 -0.042 0.000 1.306 66 G CA -0.168 44.891 45.100 -0.069 0.000 0.836 66 G HN 0.701 nan 8.290 nan 0.000 0.517 67 T N -2.698 111.868 114.554 0.020 0.000 2.864 67 T HA 0.611 4.961 4.350 0.000 0.000 0.289 67 T C 1.190 175.911 174.700 0.035 0.000 1.082 67 T CA -0.158 61.968 62.100 0.042 0.000 1.009 67 T CB 2.395 71.307 68.868 0.073 0.000 1.234 67 T HN 0.709 nan 8.240 nan 0.000 0.526 68 R N 0.133 120.655 120.500 0.036 0.000 2.088 68 R HA -0.057 4.283 4.340 0.000 0.000 0.232 68 R C 2.416 178.735 176.300 0.032 0.000 1.136 68 R CA 2.023 58.140 56.100 0.029 0.000 0.926 68 R CB -1.122 29.195 30.300 0.029 0.000 0.837 68 R HN 0.793 nan 8.270 nan 0.000 0.429 69 A N -0.180 122.664 122.820 0.041 0.000 1.844 69 A HA -0.256 4.065 4.320 0.000 0.000 0.214 69 A C 2.277 179.904 177.584 0.071 0.000 1.217 69 A CA 2.509 54.575 52.037 0.049 0.000 0.644 69 A CB -1.739 17.291 19.000 0.050 0.000 0.850 69 A HN 0.593 nan 8.150 nan 0.000 0.456 70 T N -2.037 112.585 114.554 0.113 0.000 2.653 70 T HA 0.204 4.554 4.350 0.000 0.000 0.268 70 T C 1.311 176.080 174.700 0.114 0.000 1.035 70 T CA 2.733 64.966 62.100 0.222 0.000 1.154 70 T CB -1.007 68.012 68.868 0.253 0.000 0.862 70 T HN 2.311 nan 8.240 nan 0.000 0.441 71 G N 0.879 109.718 108.800 0.066 0.000 2.484 71 G HA2 -0.145 3.815 3.960 0.000 0.000 0.225 71 G HA3 -0.145 3.815 3.960 0.000 0.000 0.225 71 G C -1.137 173.779 174.900 0.027 0.000 1.250 71 G CA -0.078 45.030 45.100 0.012 0.000 0.926 71 G HN 0.571 nan 8.290 nan 0.000 0.581 72 D N 0.897 121.296 120.400 -0.002 0.000 2.443 72 D HA 0.414 5.054 4.640 0.000 0.000 0.239 72 D C 1.341 177.687 176.300 0.077 0.000 1.136 72 D CA 1.060 55.067 54.000 0.011 0.000 0.879 72 D CB 1.113 41.907 40.800 -0.012 0.000 1.195 72 D HN 1.016 nan 8.370 nan 0.000 0.443 73 I N -1.487 119.138 120.570 0.091 0.000 4.541 73 I HA 0.574 4.745 4.170 0.000 0.000 0.337 73 I C -0.015 176.245 176.117 0.238 0.000 1.338 73 I CA -0.322 61.083 61.300 0.175 0.000 1.244 73 I CB 0.336 38.435 38.000 0.166 0.000 1.417 73 I HN 0.293 nan 8.210 nan 0.000 0.501 74 A N 0.158 123.032 122.820 0.089 0.000 2.567 74 A HA 0.763 5.083 4.320 0.000 0.000 0.291 74 A C -0.741 176.784 177.584 -0.098 0.000 1.048 74 A CA 0.110 52.129 52.037 -0.030 0.000 0.661 74 A CB 0.476 19.335 19.000 -0.234 0.000 1.288 74 A HN 0.410 nan 8.150 nan 0.000 0.424 75 T N -0.779 113.690 114.554 -0.141 0.000 2.893 75 T HA 0.718 5.068 4.350 0.000 0.000 0.293 75 T C -1.249 173.328 174.700 -0.204 0.000 1.027 75 T CA -0.475 61.525 62.100 -0.166 0.000 0.988 75 T CB 1.313 70.084 68.868 -0.163 0.000 1.043 75 T HN 1.471 nan 8.240 nan 0.000 0.461 76 V N 4.643 124.428 119.914 -0.216 0.000 2.789 76 V HA 0.600 4.720 4.120 0.000 0.000 0.311 76 V C -0.711 175.259 176.094 -0.206 0.000 1.073 76 V CA -0.875 61.356 62.300 -0.115 0.000 0.921 76 V CB 2.135 33.989 31.823 0.051 0.000 1.009 76 V HN 0.983 nan 8.190 nan 0.000 0.426 77 H N 3.831 122.873 119.070 -0.046 0.000 2.797 77 H HA 0.733 5.289 4.556 0.000 0.000 0.372 77 H C -1.064 174.053 175.328 -0.352 0.000 1.168 77 H CA -0.462 55.412 56.048 -0.291 0.000 1.163 77 H CB 2.590 31.978 29.762 -0.623 0.000 1.778 77 H HN 0.934 nan 8.280 nan 0.000 0.551 78 H N -0.200 118.690 119.070 -0.300 0.000 3.003 78 H HA 0.344 4.900 4.556 0.000 0.000 0.327 78 H C -1.854 173.417 175.328 -0.094 0.000 1.353 78 H CA -0.842 54.964 56.048 -0.402 0.000 1.142 78 H CB 1.129 30.404 29.762 -0.811 0.000 1.864 78 H HN 0.401 nan 8.280 nan 0.000 0.529 79 L N 2.430 123.702 121.223 0.082 0.000 2.325 79 L HA 0.367 4.708 4.340 0.000 0.000 0.281 79 L C -2.300 174.605 176.870 0.059 0.000 1.004 79 L CA -1.686 53.238 54.840 0.140 0.000 0.823 79 L CB 2.837 45.011 42.059 0.192 0.000 1.236 79 L HN 0.473 nan 8.230 nan 0.000 0.415 80 P HA 0.241 nan 4.420 nan 0.000 0.239 80 P C -2.587 174.690 177.300 -0.039 0.000 1.880 80 P CA -1.597 61.477 63.100 -0.045 0.000 1.088 80 P CB 0.207 31.866 31.700 -0.069 0.000 1.721 81 P HA -0.017 nan 4.420 nan 0.000 0.263 81 P C -0.368 176.953 177.300 0.036 0.000 1.175 81 P CA 1.167 64.292 63.100 0.043 0.000 0.761 81 P CB 0.462 32.208 31.700 0.075 0.000 0.794 82 T N 3.801 118.394 114.554 0.066 0.000 2.893 82 T HA 0.465 4.815 4.350 0.000 0.000 0.293 82 T C -0.438 174.385 174.700 0.206 0.000 1.027 82 T CA -0.557 61.621 62.100 0.130 0.000 0.988 82 T CB 1.336 70.293 68.868 0.148 0.000 1.043 82 T HN 0.305 nan 8.240 nan 0.000 0.461 83 L N 4.287 125.634 121.223 0.206 0.000 2.313 83 L HA 0.673 5.013 4.340 0.000 0.000 0.283 83 L C -1.085 175.911 176.870 0.210 0.000 1.013 83 L CA -0.721 54.240 54.840 0.201 0.000 0.816 83 L CB 1.005 43.162 42.059 0.163 0.000 1.236 83 L HN 0.509 nan 8.230 nan 0.000 0.419 84 M N 3.850 123.574 119.600 0.206 0.000 2.518 84 M HA 0.522 5.003 4.480 0.000 0.000 0.300 84 M C -0.613 175.766 176.300 0.131 0.000 1.175 84 M CA -0.497 54.902 55.300 0.164 0.000 0.890 84 M CB 1.922 34.613 32.600 0.152 0.000 1.710 84 M HN 0.564 nan 8.290 nan 0.000 0.453 85 A N 2.505 125.391 122.820 0.110 0.000 2.288 85 A HA 0.739 5.059 4.320 0.000 0.000 0.320 85 A C -0.632 177.010 177.584 0.096 0.000 1.217 85 A CA -0.475 51.628 52.037 0.110 0.000 0.840 85 A CB 0.971 20.035 19.000 0.106 0.000 1.179 85 A HN 0.838 nan 8.150 nan 0.000 0.504 86 Q N 1.215 121.075 119.800 0.100 0.000 2.445 86 Q HA 0.533 4.873 4.340 0.000 0.000 0.281 86 Q C -1.357 174.701 176.000 0.097 0.000 1.101 86 Q CA -0.679 55.155 55.803 0.052 0.000 0.833 86 Q CB 2.556 31.250 28.738 -0.074 0.000 1.416 86 Q HN 0.806 nan 8.270 nan 0.000 0.451 87 W N 1.740 122.934 121.300 -0.176 0.000 2.687 87 W HA 0.382 5.042 4.660 0.000 0.000 0.328 87 W C -2.080 174.222 176.519 -0.363 0.000 1.012 87 W CA -0.554 56.661 57.345 -0.217 0.000 1.262 87 W CB 0.920 30.217 29.460 -0.271 0.000 1.331 87 W HN 0.690 nan 8.180 nan 0.000 0.433 88 Y N 5.538 125.437 120.300 -0.669 0.000 2.327 88 Y HA 0.284 4.834 4.550 0.000 0.000 0.336 88 Y C 0.374 176.006 175.900 -0.446 0.000 1.035 88 Y CA -0.197 57.703 58.100 -0.333 0.000 1.165 88 Y CB 0.507 38.803 38.460 -0.273 0.000 1.181 88 Y HN 0.101 nan 8.280 nan 0.000 0.494 89 F N 1.290 121.297 119.950 0.094 0.000 2.390 89 F HA 0.505 5.032 4.527 0.000 0.000 0.307 89 F C 1.346 177.189 175.800 0.071 0.000 1.227 89 F CA 0.553 58.642 58.000 0.147 0.000 1.179 89 F CB -0.029 39.052 39.000 0.135 0.000 1.280 89 F HN 0.720 nan 8.300 nan 0.000 0.548 90 G N 1.164 110.135 108.800 0.284 0.000 2.539 90 G HA2 -0.097 3.863 3.960 0.000 0.000 0.256 90 G HA3 -0.097 3.863 3.960 0.000 0.000 0.256 90 G C -1.195 173.756 174.900 0.084 0.000 1.233 90 G CA 0.093 45.294 45.100 0.167 0.000 0.936 90 G HN 1.064 nan 8.290 nan 0.000 0.571 91 D N -2.426 118.000 120.400 0.043 0.000 2.781 91 D HA 0.750 5.390 4.640 0.000 0.000 0.295 91 D C 1.266 177.540 176.300 -0.044 0.000 1.143 91 D CA 0.565 54.559 54.000 -0.009 0.000 1.076 91 D CB 0.658 41.463 40.800 0.008 0.000 1.444 91 D HN 1.337 nan 8.370 nan 0.000 0.567 92 A N -0.478 122.303 122.820 -0.065 0.000 2.070 92 A HA -0.033 4.287 4.320 0.000 0.000 0.220 92 A C 1.832 179.375 177.584 -0.069 0.000 1.159 92 A CA 2.039 54.024 52.037 -0.087 0.000 0.656 92 A CB -1.025 17.927 19.000 -0.080 0.000 0.800 92 A HN 0.600 nan 8.150 nan 0.000 0.453 93 S N -1.196 114.480 115.700 -0.040 0.000 2.535 93 S HA 0.178 4.648 4.470 0.000 0.000 0.214 93 S C 0.618 175.212 174.600 -0.010 0.000 0.980 93 S CA 0.241 58.423 58.200 -0.030 0.000 0.907 93 S CB -0.246 62.944 63.200 -0.016 0.000 0.790 93 S HN 0.233 nan 8.310 nan 0.000 0.510 94 S N 2.249 117.954 115.700 0.008 0.000 2.537 94 S HA 0.211 4.681 4.470 0.000 0.000 0.286 94 S C 0.824 175.450 174.600 0.042 0.000 1.299 94 S CA -0.347 57.888 58.200 0.057 0.000 1.067 94 S CB 0.924 64.175 63.200 0.085 0.000 0.864 94 S HN 0.411 nan 8.310 nan 0.000 0.494 95 K N 1.208 121.663 120.400 0.091 0.000 2.400 95 K HA 0.127 4.448 4.320 0.000 0.000 0.194 95 K C -0.143 176.577 176.600 0.200 0.000 1.033 95 K CA 0.456 56.758 56.287 0.025 0.000 1.021 95 K CB 0.237 32.754 32.500 0.029 0.000 0.808 95 K HN 0.647 nan 8.250 nan 0.000 0.505 96 F N 1.607 121.635 119.950 0.131 0.000 2.500 96 F HA 0.318 4.846 4.527 0.000 0.000 0.349 96 F C -0.987 174.922 175.800 0.181 0.000 1.127 96 F CA -0.950 57.183 58.000 0.221 0.000 0.998 96 F CB 0.780 39.917 39.000 0.227 0.000 1.237 96 F HN -0.329 nan 8.300 nan 0.000 0.439 97 R N 7.449 127.898 120.500 -0.086 0.000 2.415 97 R HA 0.322 4.662 4.340 0.000 0.000 0.292 97 R C -2.778 173.535 176.300 0.022 0.000 1.295 97 R CA -1.830 54.246 56.100 -0.039 0.000 1.137 97 R CB 1.162 31.543 30.300 0.136 0.000 1.135 97 R HN 0.360 nan 8.270 nan 0.000 0.560 98 P HA 0.052 nan 4.420 nan 0.000 0.273 98 P C -1.203 176.263 177.300 0.277 0.000 1.250 98 P CA 0.022 63.058 63.100 -0.107 0.000 0.793 98 P CB 0.585 32.083 31.700 -0.337 0.000 1.011 99 Y N -2.619 117.712 120.300 0.051 0.000 2.638 99 Y HA 0.716 5.266 4.550 0.000 0.000 0.335 99 Y C -1.701 174.213 175.900 0.024 0.000 1.155 99 Y CA -1.354 56.748 58.100 0.004 0.000 1.046 99 Y CB 0.594 38.635 38.460 -0.698 0.000 1.303 99 Y HN 0.133 nan 8.280 nan 0.000 0.460 100 V N 0.866 120.912 119.914 0.220 0.000 2.876 100 V HA 0.970 5.090 4.120 0.000 0.000 0.312 100 V C -0.167 175.973 176.094 0.077 0.000 1.085 100 V CA -0.204 62.157 62.300 0.102 0.000 0.945 100 V CB 1.809 33.737 31.823 0.176 0.000 1.017 100 V HN 1.285 nan 8.190 nan 0.000 0.428 101 G N 1.196 109.997 108.800 0.001 0.000 2.690 101 G HA2 0.876 4.836 3.960 0.000 0.000 0.293 101 G HA3 0.876 4.836 3.960 0.000 0.000 0.293 101 G C -1.426 173.472 174.900 -0.002 0.000 1.399 101 G CA -0.170 44.929 45.100 -0.001 0.000 0.890 101 G HN 1.201 nan 8.290 nan 0.000 0.485 102 A N -0.687 122.155 122.820 0.036 0.000 2.515 102 A HA 1.040 5.360 4.320 0.000 0.000 0.298 102 A C 0.144 177.778 177.584 0.084 0.000 1.059 102 A CA 0.138 52.208 52.037 0.056 0.000 0.698 102 A CB 1.907 20.939 19.000 0.053 0.000 1.289 102 A HN 2.277 nan 8.150 nan 0.000 0.404 103 G N -0.094 108.770 108.800 0.107 0.000 2.500 103 G HA2 0.523 4.483 3.960 0.000 0.000 0.299 103 G HA3 0.523 4.483 3.960 0.000 0.000 0.299 103 G C -1.695 173.294 174.900 0.148 0.000 1.242 103 G CA 0.002 45.181 45.100 0.132 0.000 0.859 103 G HN 1.326 nan 8.290 nan 0.000 0.481 104 I N 1.385 122.059 120.570 0.174 0.000 2.569 104 I HA 0.551 4.721 4.170 0.000 0.000 0.296 104 I C -1.429 174.803 176.117 0.192 0.000 1.028 104 I CA -0.905 60.516 61.300 0.202 0.000 1.082 104 I CB 1.694 39.848 38.000 0.256 0.000 1.264 104 I HN 0.605 nan 8.210 nan 0.000 0.429 105 N N 6.333 125.130 118.700 0.162 0.000 2.319 105 N HA 0.313 5.053 4.740 0.000 0.000 0.305 105 N C -2.209 173.304 175.510 0.005 0.000 1.103 105 N CA -0.226 52.867 53.050 0.071 0.000 0.815 105 N CB 2.292 40.781 38.487 0.003 0.000 1.288 105 N HN 0.623 nan 8.380 nan 0.000 0.493 106 Y N 1.141 121.273 120.300 -0.280 0.000 2.373 106 Y HA 0.351 4.901 4.550 0.000 0.000 0.336 106 Y C -1.113 174.557 175.900 -0.383 0.000 0.979 106 Y CA -0.504 57.246 58.100 -0.583 0.000 1.080 106 Y CB 1.605 39.474 38.460 -0.985 0.000 1.190 106 Y HN 0.468 nan 8.280 nan 0.000 0.446 107 T N 4.901 118.790 114.554 -1.107 0.000 2.841 107 T HA 0.636 4.986 4.350 0.000 0.000 0.285 107 T C -1.215 172.895 174.700 -0.983 0.000 0.991 107 T CA -0.292 61.285 62.100 -0.871 0.000 0.966 107 T CB 0.696 69.157 68.868 -0.678 0.000 0.962 107 T HN 0.700 nan 8.240 nan 0.000 0.438 108 T N 5.362 119.522 114.554 -0.657 0.000 2.807 108 T HA 0.595 4.945 4.350 0.000 0.000 0.279 108 T C -0.856 173.759 174.700 -0.142 0.000 0.993 108 T CA -0.344 61.587 62.100 -0.283 0.000 0.970 108 T CB 0.436 69.319 68.868 0.026 0.000 0.950 108 T HN 0.480 nan 8.240 nan 0.000 0.441 109 F N 3.882 123.900 119.950 0.114 0.000 2.404 109 F HA 0.730 5.257 4.527 0.000 0.000 0.339 109 F C 0.015 175.943 175.800 0.213 0.000 1.105 109 F CA -1.048 57.011 58.000 0.097 0.000 1.087 109 F CB 0.829 39.850 39.000 0.035 0.000 1.143 109 F HN 0.593 nan 8.300 nan 0.000 0.491 110 F N -0.676 119.430 119.950 0.260 0.000 2.693 110 F HA 0.524 5.052 4.527 0.001 0.000 0.309 110 F C -0.694 175.216 175.800 0.183 0.000 1.129 110 F CA -1.911 56.188 58.000 0.166 0.000 0.948 110 F CB 1.043 40.094 39.000 0.085 0.000 1.315 110 F HN 0.398 nan 8.300 nan 0.000 0.447 111 D N 1.441 122.020 120.400 0.299 0.000 2.848 111 D HA -0.186 4.454 4.640 0.000 0.000 0.245 111 D C -1.453 174.984 176.300 0.228 0.000 1.122 111 D CA 0.607 54.740 54.000 0.222 0.000 0.769 111 D CB -0.873 39.990 40.800 0.106 0.000 1.025 111 D HN 0.730 nan 8.370 nan 0.000 0.423 112 N N 0.579 119.348 118.700 0.115 0.000 2.392 112 N HA 0.726 5.467 4.740 0.000 0.000 0.283 112 N C 0.281 175.744 175.510 -0.078 0.000 1.003 112 N CA 0.072 53.119 53.050 -0.005 0.000 0.892 112 N CB 1.943 40.407 38.487 -0.040 0.000 1.193 112 N HN 0.343 nan 8.380 nan 0.000 0.487 113 G N 0.818 109.527 108.800 -0.152 0.000 2.720 113 G HA2 0.556 4.516 3.960 0.000 0.000 0.295 113 G HA3 0.556 4.516 3.960 0.000 0.000 0.295 113 G C -1.414 173.367 174.900 -0.198 0.000 1.437 113 G CA -0.607 44.405 45.100 -0.147 0.000 0.886 113 G HN 0.285 nan 8.290 nan 0.000 0.509 114 F N 0.934 120.892 119.950 0.012 0.000 2.382 114 F HA 0.329 4.856 4.527 0.000 0.000 0.331 114 F C 1.214 177.022 175.800 0.014 0.000 1.121 114 F CA -0.565 57.432 58.000 -0.004 0.000 1.183 114 F CB 1.403 40.395 39.000 -0.015 0.000 1.207 114 F HN 0.639 nan 8.300 nan 0.000 0.555 115 N N 0.033 118.865 118.700 0.220 0.000 2.374 115 N HA 0.079 4.819 4.740 0.000 0.000 0.284 115 N C 0.333 175.927 175.510 0.140 0.000 1.280 115 N CA -0.389 52.746 53.050 0.141 0.000 0.963 115 N CB 0.176 38.728 38.487 0.108 0.000 1.141 115 N HN 0.440 nan 8.380 nan 0.000 0.565 116 D N -1.636 118.832 120.400 0.113 0.000 2.123 116 D HA -0.187 4.453 4.640 0.000 0.000 0.196 116 D C 1.458 177.834 176.300 0.127 0.000 0.992 116 D CA 1.545 55.607 54.000 0.103 0.000 0.833 116 D CB -0.438 40.416 40.800 0.090 0.000 0.954 116 D HN 0.582 nan 8.370 nan 0.000 0.455 117 H N 0.278 119.362 119.070 0.024 0.000 2.353 117 H HA -0.026 4.530 4.556 0.000 0.000 0.300 117 H C 2.147 177.470 175.328 -0.007 0.000 1.090 117 H CA 1.800 57.853 56.048 0.009 0.000 1.327 117 H CB -0.532 29.237 29.762 0.012 0.000 1.383 117 H HN 0.169 nan 8.280 nan 0.000 0.508 118 G N 0.276 109.124 108.800 0.080 0.000 2.421 118 G HA2 -0.247 3.713 3.960 0.000 0.000 0.216 118 G HA3 -0.247 3.713 3.960 0.000 0.000 0.216 118 G C 1.598 176.399 174.900 -0.165 0.000 1.171 118 G CA 0.804 45.869 45.100 -0.057 0.000 0.775 118 G HN 0.371 nan 8.290 nan 0.000 0.543 119 K N 0.266 120.639 120.400 -0.046 0.000 2.057 119 K HA -0.055 4.265 4.320 0.000 0.000 0.207 119 K C 2.370 178.923 176.600 -0.078 0.000 1.049 119 K CA 1.276 57.530 56.287 -0.054 0.000 0.931 119 K CB -0.140 32.372 32.500 0.019 0.000 0.714 119 K HN 0.245 nan 8.250 nan 0.000 0.440 120 E N 0.483 120.638 120.200 -0.075 0.000 2.209 120 E HA -0.152 4.199 4.350 0.000 0.000 0.196 120 E C 1.526 178.044 176.600 -0.137 0.000 0.993 120 E CA 1.116 57.459 56.400 -0.094 0.000 0.819 120 E CB 0.028 29.668 29.700 -0.101 0.000 0.745 120 E HN 0.360 nan 8.360 nan 0.000 0.477 121 A N -0.882 121.829 122.820 -0.182 0.000 2.251 121 A HA 0.359 4.679 4.320 0.000 0.000 0.209 121 A C 1.564 179.058 177.584 -0.151 0.000 1.187 121 A CA 0.716 52.647 52.037 -0.178 0.000 0.823 121 A CB -0.062 18.811 19.000 -0.212 0.000 0.846 121 A HN 0.300 nan 8.150 nan 0.000 0.486 122 G N -1.226 107.487 108.800 -0.146 0.000 2.134 122 G HA2 -0.159 3.801 3.960 0.000 0.000 0.209 122 G HA3 -0.159 3.801 3.960 0.000 0.000 0.209 122 G C -0.092 174.707 174.900 -0.167 0.000 0.993 122 G CA 0.061 45.089 45.100 -0.120 0.000 0.669 122 G HN 0.389 nan 8.290 nan 0.000 0.519 123 L N 1.403 122.438 121.223 -0.314 0.000 2.325 123 L HA 0.779 5.119 4.340 0.000 0.000 0.279 123 L C 0.769 177.444 176.870 -0.326 0.000 1.054 123 L CA 0.076 54.565 54.840 -0.584 0.000 0.804 123 L CB 1.789 42.948 42.059 -1.500 0.000 1.200 123 L HN 0.566 nan 8.230 nan 0.000 0.436 124 S N -0.387 115.292 115.700 -0.035 0.000 2.661 124 S HA 0.393 4.863 4.470 0.000 0.000 0.268 124 S C -1.208 173.630 174.600 0.396 0.000 1.162 124 S CA -0.976 57.382 58.200 0.264 0.000 0.817 124 S CB 1.458 64.733 63.200 0.125 0.000 1.141 124 S HN 0.623 nan 8.310 nan 0.000 0.477 125 D N 0.478 121.046 120.400 0.282 0.000 2.803 125 D HA -0.103 4.538 4.640 0.000 0.000 0.233 125 D C -0.647 175.807 176.300 0.258 0.000 1.182 125 D CA 0.826 54.951 54.000 0.208 0.000 0.726 125 D CB -0.966 39.917 40.800 0.138 0.000 0.987 125 D HN 0.594 nan 8.370 nan 0.000 0.412 126 L N 0.761 122.104 121.223 0.200 0.000 2.325 126 L HA 0.674 5.014 4.340 0.000 0.000 0.279 126 L C 0.126 177.003 176.870 0.011 0.000 1.054 126 L CA -0.033 54.844 54.840 0.063 0.000 0.804 126 L CB 1.566 43.332 42.059 -0.488 0.000 1.200 126 L HN 0.375 nan 8.230 nan 0.000 0.436 127 S N 4.104 119.820 115.700 0.027 0.000 2.580 127 S HA 0.592 5.062 4.470 0.000 0.000 0.281 127 S C -1.707 172.901 174.600 0.012 0.000 1.129 127 S CA -0.898 57.323 58.200 0.035 0.000 0.862 127 S CB 1.463 64.710 63.200 0.078 0.000 1.090 127 S HN 0.380 nan 8.310 nan 0.000 0.451 128 L N 2.057 123.270 121.223 -0.016 0.000 2.362 128 L HA 0.666 5.007 4.340 0.000 0.000 0.271 128 L C 0.093 176.987 176.870 0.039 0.000 1.002 128 L CA -0.535 54.232 54.840 -0.122 0.000 0.818 128 L CB 1.701 43.410 42.059 -0.583 0.000 1.298 128 L HN 0.884 nan 8.230 nan 0.000 0.420 129 K N 0.958 121.390 120.400 0.053 0.000 2.118 129 K HA 0.253 4.573 4.320 0.000 0.000 0.264 129 K C -0.629 176.094 176.600 0.205 0.000 1.000 129 K CA -0.713 55.658 56.287 0.140 0.000 0.929 129 K CB 0.735 33.308 32.500 0.123 0.000 1.021 129 K HN 0.583 nan 8.250 nan 0.000 0.463 130 D N 0.790 121.324 120.400 0.222 0.000 2.364 130 D HA -0.024 4.616 4.640 0.000 0.000 0.236 130 D C -0.313 176.080 176.300 0.155 0.000 1.221 130 D CA 0.488 54.584 54.000 0.160 0.000 0.891 130 D CB 1.113 42.050 40.800 0.229 0.000 1.190 130 D HN 0.336 nan 8.370 nan 0.000 0.449 131 S N -0.391 115.289 115.700 -0.033 0.000 2.540 131 S HA 0.536 5.006 4.470 0.000 0.000 0.275 131 S C -2.038 172.540 174.600 -0.036 0.000 1.123 131 S CA -0.817 57.421 58.200 0.064 0.000 0.907 131 S CB 0.611 63.846 63.200 0.058 0.000 1.081 131 S HN 0.401 nan 8.310 nan 0.000 0.476 132 W N 1.560 122.916 121.300 0.094 0.000 2.781 132 W HA 0.796 5.456 4.660 -0.000 0.000 0.345 132 W C 0.403 176.958 176.519 0.060 0.000 1.085 132 W CA -0.193 57.228 57.345 0.126 0.000 1.198 132 W CB 2.168 31.723 29.460 0.158 0.000 1.423 132 W HN 1.037 nan 8.180 nan 0.000 0.532 133 G N -0.030 108.940 108.800 0.284 0.000 2.489 133 G HA2 0.567 4.528 3.960 0.000 0.000 0.291 133 G HA3 0.567 4.528 3.960 0.000 0.000 0.291 133 G C -1.438 173.541 174.900 0.130 0.000 1.487 133 G CA -0.515 44.682 45.100 0.161 0.000 0.795 133 G HN 0.720 nan 8.290 nan 0.000 0.513 134 A N -0.645 122.236 122.820 0.102 0.000 2.448 134 A HA 0.802 5.122 4.320 0.000 0.000 0.239 134 A C 0.737 178.372 177.584 0.084 0.000 1.080 134 A CA 0.976 53.072 52.037 0.097 0.000 0.779 134 A CB 0.476 19.527 19.000 0.085 0.000 1.026 134 A HN 2.488 nan 8.150 nan 0.000 0.499 135 A N 0.185 123.068 122.820 0.105 0.000 2.520 135 A HA 0.761 5.081 4.320 0.000 0.000 0.298 135 A C -0.123 177.534 177.584 0.121 0.000 1.051 135 A CA 0.106 52.214 52.037 0.120 0.000 0.690 135 A CB 1.374 20.476 19.000 0.170 0.000 1.281 135 A HN 2.090 nan 8.150 nan 0.000 0.402 136 G N 0.124 108.999 108.800 0.124 0.000 2.574 136 G HA2 0.712 4.672 3.960 0.000 0.000 0.299 136 G HA3 0.712 4.672 3.960 0.000 0.000 0.299 136 G C -1.051 173.849 174.900 -0.001 0.000 1.298 136 G CA -0.422 44.717 45.100 0.064 0.000 0.952 136 G HN 1.261 nan 8.290 nan 0.000 0.477 137 Q N -1.481 118.243 119.800 -0.126 0.000 2.391 137 Q HA 0.660 5.000 4.340 0.000 0.000 0.279 137 Q C -1.568 174.266 176.000 -0.276 0.000 1.028 137 Q CA -1.117 54.485 55.803 -0.336 0.000 0.836 137 Q CB 2.452 30.690 28.738 -0.835 0.000 1.414 137 Q HN 1.105 nan 8.270 nan 0.000 0.397 138 V N -1.673 118.043 119.914 -0.331 0.000 2.686 138 V HA 1.011 5.131 4.120 0.000 0.000 0.306 138 V C -0.325 175.444 176.094 -0.542 0.000 1.065 138 V CA 0.316 62.405 62.300 -0.352 0.000 0.894 138 V CB 1.105 32.820 31.823 -0.180 0.000 1.004 138 V HN 1.102 nan 8.190 nan 0.000 0.424 139 G N 1.912 110.126 108.800 -0.976 0.000 2.721 139 G HA2 0.867 4.827 3.960 0.000 0.000 0.296 139 G HA3 0.867 4.827 3.960 0.000 0.000 0.296 139 G C -1.160 173.274 174.900 -0.777 0.000 1.383 139 G CA -0.206 44.320 45.100 -0.957 0.000 0.788 139 G HN 2.006 nan 8.290 nan 0.000 0.500 140 V N -2.313 117.487 119.914 -0.190 0.000 2.808 140 V HA 0.767 4.887 4.120 0.000 0.000 0.308 140 V C -1.923 174.382 176.094 0.352 0.000 1.099 140 V CA -1.069 61.284 62.300 0.089 0.000 0.920 140 V CB 2.081 33.960 31.823 0.093 0.000 1.014 140 V HN 0.525 nan 8.190 nan 0.000 0.425 141 D N 2.688 123.314 120.400 0.378 0.000 2.375 141 D HA 0.448 5.089 4.640 0.000 0.000 0.247 141 D C -1.578 174.905 176.300 0.305 0.000 1.061 141 D CA -0.032 54.161 54.000 0.321 0.000 0.834 141 D CB 2.168 43.100 40.800 0.220 0.000 1.247 141 D HN 0.789 nan 8.370 nan 0.000 0.489 142 Y N 3.069 123.483 120.300 0.190 0.000 2.402 142 Y HA 0.403 4.953 4.550 0.000 0.000 0.332 142 Y C -1.028 174.938 175.900 0.111 0.000 0.960 142 Y CA -0.871 57.352 58.100 0.204 0.000 1.228 142 Y CB 0.452 39.040 38.460 0.212 0.000 1.120 142 Y HN 0.245 nan 8.280 nan 0.000 0.491 143 L N 8.481 129.465 121.223 -0.398 0.000 2.385 143 L HA 0.195 4.535 4.340 0.000 0.000 0.285 143 L C 1.184 177.716 176.870 -0.564 0.000 1.125 143 L CA 0.315 54.920 54.840 -0.392 0.000 0.890 143 L CB 0.193 42.091 42.059 -0.268 0.000 1.251 143 L HN 0.775 nan 8.230 nan 0.000 0.445 144 I N 1.810 122.124 120.570 -0.427 0.000 2.202 144 I HA -0.151 4.020 4.170 0.000 0.000 0.242 144 I C 0.938 176.981 176.117 -0.123 0.000 1.091 144 I CA 1.367 62.506 61.300 -0.268 0.000 1.368 144 I CB 0.043 38.033 38.000 -0.017 0.000 1.058 144 I HN 0.714 nan 8.210 nan 0.000 0.410 145 N N -1.454 117.208 118.700 -0.064 0.000 3.229 145 N HA 0.291 5.032 4.740 0.000 0.000 0.315 145 N C 0.217 175.672 175.510 -0.092 0.000 1.520 145 N CA -0.800 52.225 53.050 -0.042 0.000 0.769 145 N CB 1.171 39.688 38.487 0.049 0.000 1.766 145 N HN -0.147 nan 8.380 nan 0.000 0.618 146 R N 0.184 120.624 120.500 -0.100 0.000 2.323 146 R HA 0.023 4.363 4.340 0.000 0.000 0.198 146 R C -0.315 175.904 176.300 -0.135 0.000 0.988 146 R CA 1.196 57.216 56.100 -0.133 0.000 1.041 146 R CB 0.088 30.256 30.300 -0.221 0.000 0.926 146 R HN 0.500 nan 8.270 nan 0.000 0.476 147 D N -1.788 118.478 120.400 -0.225 0.000 2.531 147 D HA 0.044 4.684 4.640 0.000 0.000 0.263 147 D C -0.338 175.469 176.300 -0.821 0.000 1.057 147 D CA 0.636 54.278 54.000 -0.597 0.000 0.909 147 D CB 0.202 40.708 40.800 -0.489 0.000 1.236 147 D HN 0.019 nan 8.370 nan 0.000 0.494 148 W N 1.341 122.495 121.300 -0.243 0.000 2.820 148 W HA 0.622 5.282 4.660 0.000 0.000 0.350 148 W C -0.406 176.032 176.519 -0.135 0.000 1.116 148 W CA -0.844 56.416 57.345 -0.141 0.000 1.146 148 W CB 1.506 30.952 29.460 -0.024 0.000 1.433 148 W HN -0.285 nan 8.180 nan 0.000 0.561 149 L N -0.270 121.092 121.223 0.232 0.000 2.671 149 L HA 0.830 5.170 4.340 0.000 0.000 0.259 149 L C -1.843 175.167 176.870 0.232 0.000 1.021 149 L CA -1.114 53.802 54.840 0.127 0.000 0.871 149 L CB 0.749 42.790 42.059 -0.029 0.000 1.472 149 L HN 0.316 nan 8.230 nan 0.000 0.410 150 V N 1.718 121.786 119.914 0.257 0.000 2.715 150 V HA 0.676 4.796 4.120 0.000 0.000 0.310 150 V C -0.453 175.819 176.094 0.298 0.000 1.054 150 V CA -0.341 62.124 62.300 0.275 0.000 0.928 150 V CB 2.101 34.085 31.823 0.267 0.000 1.007 150 V HN 1.035 nan 8.190 nan 0.000 0.437 151 N N 2.856 121.742 118.700 0.309 0.000 2.329 151 N HA 0.706 5.446 4.740 0.000 0.000 0.282 151 N C -1.312 174.430 175.510 0.387 0.000 1.198 151 N CA -0.615 52.644 53.050 0.348 0.000 0.790 151 N CB 2.072 40.773 38.487 0.357 0.000 1.579 151 N HN 0.631 nan 8.380 nan 0.000 0.475 152 M N 1.256 121.074 119.600 0.362 0.000 2.591 152 M HA 0.509 4.990 4.480 0.000 0.000 0.306 152 M C -1.284 175.150 176.300 0.223 0.000 1.190 152 M CA -0.778 54.733 55.300 0.352 0.000 0.889 152 M CB 2.107 34.904 32.600 0.327 0.000 1.728 152 M HN 0.591 nan 8.290 nan 0.000 0.458 153 S N 1.316 117.114 115.700 0.164 0.000 2.548 153 S HA 0.627 5.097 4.470 0.000 0.000 0.278 153 S C -1.979 172.693 174.600 0.119 0.000 1.150 153 S CA -0.620 57.653 58.200 0.122 0.000 0.907 153 S CB 1.596 65.028 63.200 0.388 0.000 1.108 153 S HN 0.449 nan 8.310 nan 0.000 0.459 154 V N 4.738 124.639 119.914 -0.021 0.000 2.444 154 V HA 0.633 4.753 4.120 0.000 0.000 0.294 154 V C -1.248 174.879 176.094 0.054 0.000 1.022 154 V CA -0.407 61.867 62.300 -0.044 0.000 0.850 154 V CB 1.281 33.049 31.823 -0.091 0.000 0.992 154 V HN 0.853 nan 8.190 nan 0.000 0.426 155 W N 3.905 125.148 121.300 -0.095 0.000 2.666 155 W HA 0.659 5.319 4.660 0.001 0.000 0.334 155 W C -0.759 175.756 176.519 -0.007 0.000 1.051 155 W CA -0.990 56.346 57.345 -0.014 0.000 1.224 155 W CB 1.157 30.591 29.460 -0.044 0.000 1.405 155 W HN 0.506 nan 8.180 nan 0.000 0.513 156 Y N 3.092 123.421 120.300 0.049 0.000 2.393 156 Y HA 0.742 5.292 4.550 0.001 0.000 0.341 156 Y C -0.584 175.220 175.900 -0.160 0.000 0.988 156 Y CA -1.526 56.391 58.100 -0.305 0.000 1.078 156 Y CB 1.348 39.461 38.460 -0.578 0.000 1.203 156 Y HN 0.370 nan 8.280 nan 0.000 0.453 157 M N 4.628 123.668 119.600 -0.934 0.000 2.324 157 M HA 0.232 4.712 4.480 0.000 0.000 0.288 157 M C -1.715 174.270 176.300 -0.525 0.000 1.097 157 M CA -0.841 54.168 55.300 -0.485 0.000 0.928 157 M CB 1.978 34.401 32.600 -0.295 0.000 1.648 157 M HN 0.499 nan 8.290 nan 0.000 0.460 158 D N 4.054 124.314 120.400 -0.233 0.000 2.402 158 D HA 0.351 4.991 4.640 0.000 0.000 0.235 158 D C -0.621 175.613 176.300 -0.110 0.000 1.226 158 D CA 0.461 54.384 54.000 -0.130 0.000 0.918 158 D CB 0.259 41.056 40.800 -0.005 0.000 1.043 158 D HN 0.416 nan 8.370 nan 0.000 0.506 159 I N 2.333 122.815 120.570 -0.147 0.000 2.502 159 I HA 0.192 4.362 4.170 0.000 0.000 0.276 159 I C -0.358 175.733 176.117 -0.042 0.000 1.057 159 I CA -0.653 60.585 61.300 -0.103 0.000 1.163 159 I CB 1.012 38.904 38.000 -0.181 0.000 1.288 159 I HN -0.045 nan 8.210 nan 0.000 0.479 160 D N 3.450 123.851 120.400 0.001 0.000 2.217 160 D HA 0.592 5.232 4.640 0.000 0.000 0.243 160 D C -0.017 176.303 176.300 0.033 0.000 1.054 160 D CA 0.063 54.071 54.000 0.012 0.000 0.838 160 D CB 2.285 43.098 40.800 0.021 0.000 1.162 160 D HN 0.322 nan 8.370 nan 0.000 0.472 161 T N -0.076 114.477 114.554 -0.001 0.000 2.647 161 T HA 0.761 5.112 4.350 0.000 0.000 0.295 161 T C -1.560 173.119 174.700 -0.035 0.000 1.126 161 T CA -0.537 61.554 62.100 -0.015 0.000 1.040 161 T CB 1.327 70.133 68.868 -0.103 0.000 1.472 161 T HN 0.375 nan 8.240 nan 0.000 0.500 162 T N 0.005 114.538 114.554 -0.035 0.000 2.991 162 T HA 0.787 5.137 4.350 0.000 0.000 0.303 162 T C -0.551 174.149 174.700 0.000 0.000 1.015 162 T CA -0.661 61.438 62.100 -0.000 0.000 1.007 162 T CB 1.271 70.168 68.868 0.049 0.000 1.034 162 T HN 0.862 nan 8.240 nan 0.000 0.446 163 A N 3.660 126.497 122.820 0.029 0.000 2.331 163 A HA 0.713 5.033 4.320 0.000 0.000 0.283 163 A C -0.067 177.616 177.584 0.164 0.000 1.142 163 A CA -0.823 51.263 52.037 0.082 0.000 0.812 163 A CB 0.236 19.313 19.000 0.129 0.000 1.074 163 A HN 0.826 nan 8.150 nan 0.000 0.497 164 N N 1.222 120.006 118.700 0.141 0.000 2.314 164 N HA 0.664 5.405 4.740 0.000 0.000 0.294 164 N C -1.258 174.335 175.510 0.139 0.000 1.029 164 N CA 0.024 53.062 53.050 -0.021 0.000 0.845 164 N CB 1.886 40.351 38.487 -0.036 0.000 1.321 164 N HN 0.740 nan 8.380 nan 0.000 0.481 165 Y N -1.512 118.761 120.300 -0.046 0.000 2.814 165 Y HA 0.470 5.020 4.550 0.000 0.000 0.348 165 Y C -1.591 174.314 175.900 0.007 0.000 1.245 165 Y CA -1.220 56.935 58.100 0.091 0.000 1.086 165 Y CB 1.016 39.691 38.460 0.359 0.000 1.373 165 Y HN 0.105 nan 8.280 nan 0.000 0.451 166 K N 1.720 122.192 120.400 0.119 0.000 2.203 166 K HA 0.620 4.940 4.320 0.000 0.000 0.251 166 K C -1.575 175.077 176.600 0.088 0.000 0.944 166 K CA -0.950 55.324 56.287 -0.021 0.000 0.829 166 K CB 2.509 35.006 32.500 -0.004 0.000 1.125 166 K HN 0.742 nan 8.250 nan 0.000 0.430 167 L N 2.738 123.968 121.223 0.012 0.000 2.356 167 L HA 0.214 4.554 4.340 0.000 0.000 0.264 167 L C 0.734 177.592 176.870 -0.019 0.000 1.029 167 L CA 0.369 55.224 54.840 0.024 0.000 0.897 167 L CB 0.232 42.324 42.059 0.056 0.000 1.256 167 L HN 1.077 nan 8.230 nan 0.000 0.444 168 G N 2.821 111.603 108.800 -0.031 0.000 2.542 168 G HA2 -0.413 3.547 3.960 0.000 0.000 0.251 168 G HA3 -0.413 3.547 3.960 0.000 0.000 0.251 168 G C 0.666 175.554 174.900 -0.021 0.000 1.016 168 G CA 0.862 45.945 45.100 -0.028 0.000 0.646 168 G HN 0.800 nan 8.290 nan 0.000 0.553 169 G N -1.541 107.244 108.800 -0.025 0.000 2.478 169 G HA2 0.635 4.595 3.960 0.000 0.000 0.211 169 G HA3 0.635 4.595 3.960 0.000 0.000 0.211 169 G C 0.855 175.733 174.900 -0.036 0.000 1.726 169 G CA 1.808 46.892 45.100 -0.026 0.000 0.725 169 G HN 1.693 nan 8.290 nan 0.000 0.654 170 A N -1.318 121.464 122.820 -0.063 0.000 2.431 170 A HA 0.327 4.647 4.320 0.000 0.000 0.221 170 A C 0.543 178.020 177.584 -0.179 0.000 1.291 170 A CA 0.005 51.984 52.037 -0.096 0.000 1.135 170 A CB -0.139 18.828 19.000 -0.055 0.000 1.095 170 A HN 0.203 nan 8.150 nan 0.000 0.461 171 Q N 1.965 121.649 119.800 -0.194 0.000 2.546 171 Q HA -0.025 4.315 4.340 0.000 0.000 0.237 171 Q C 0.270 175.883 176.000 -0.646 0.000 1.333 171 Q CA 0.558 56.198 55.803 -0.271 0.000 0.877 171 Q CB -0.105 28.536 28.738 -0.161 0.000 1.629 171 Q HN 0.786 nan 8.270 nan 0.000 0.549 172 Q N 1.966 121.364 119.800 -0.670 0.000 2.225 172 Q HA 0.148 4.488 4.340 0.000 0.000 0.259 172 Q C -0.834 174.412 176.000 -1.257 0.000 0.872 172 Q CA -0.179 55.007 55.803 -1.029 0.000 1.042 172 Q CB 0.506 28.776 28.738 -0.779 0.000 1.142 172 Q HN 0.366 nan 8.270 nan 0.000 0.463 173 H N 0.846 119.736 119.070 -0.300 0.000 3.181 173 H HA 0.431 4.987 4.556 0.000 0.000 0.331 173 H C -1.422 173.873 175.328 -0.056 0.000 0.988 173 H CA -0.504 55.472 56.048 -0.121 0.000 1.449 173 H CB 1.446 31.157 29.762 -0.085 0.000 1.749 173 H HN 0.221 nan 8.280 nan 0.000 0.501 174 D N 1.084 121.543 120.400 0.098 0.000 2.756 174 D HA 0.229 4.869 4.640 0.000 0.000 0.226 174 D C -0.310 175.992 176.300 0.004 0.000 1.186 174 D CA -0.531 53.495 54.000 0.042 0.000 0.845 174 D CB 2.417 43.242 40.800 0.041 0.000 1.610 174 D HN 0.197 nan 8.370 nan 0.000 0.465 175 S N 0.516 116.188 115.700 -0.047 0.000 2.452 175 S HA 0.426 4.896 4.470 0.000 0.000 0.284 175 S C 0.020 174.567 174.600 -0.089 0.000 1.171 175 S CA -0.631 57.539 58.200 -0.050 0.000 1.064 175 S CB 0.900 64.078 63.200 -0.037 0.000 0.967 175 S HN 0.160 nan 8.310 nan 0.000 0.484 176 V N 5.156 125.033 119.914 -0.061 0.000 2.435 176 V HA 0.471 4.592 4.120 0.000 0.000 0.290 176 V C 0.088 176.174 176.094 -0.014 0.000 1.030 176 V CA -0.680 61.606 62.300 -0.022 0.000 0.881 176 V CB 1.370 33.182 31.823 -0.019 0.000 0.983 176 V HN 0.716 nan 8.190 nan 0.000 0.445 177 R N 3.874 124.386 120.500 0.021 0.000 2.371 177 R HA 0.460 4.800 4.340 0.000 0.000 0.312 177 R C -0.145 176.154 176.300 -0.001 0.000 0.980 177 R CA -0.573 55.529 56.100 0.004 0.000 0.867 177 R CB 1.460 31.767 30.300 0.012 0.000 1.163 177 R HN 0.557 nan 8.270 nan 0.000 0.492 178 L N 0.937 122.129 121.223 -0.053 0.000 2.145 178 L HA 0.037 4.377 4.340 0.000 0.000 0.201 178 L C 0.198 176.987 176.870 -0.135 0.000 1.075 178 L CA 0.807 55.585 54.840 -0.105 0.000 0.773 178 L CB -0.015 41.941 42.059 -0.172 0.000 0.936 178 L HN 0.590 nan 8.230 nan 0.000 0.451 179 D N 0.070 120.357 120.400 -0.189 0.000 2.779 179 D HA -0.148 4.492 4.640 0.000 0.000 0.223 179 D C -2.192 173.852 176.300 -0.426 0.000 1.227 179 D CA 0.465 54.274 54.000 -0.319 0.000 0.653 179 D CB -1.025 39.698 40.800 -0.128 0.000 0.973 179 D HN 0.259 nan 8.370 nan 0.000 0.402 180 P HA 0.279 nan 4.420 nan 0.000 0.279 180 P C -0.233 176.824 177.300 -0.405 0.000 1.252 180 P CA -0.604 62.322 63.100 -0.290 0.000 0.811 180 P CB 0.759 32.330 31.700 -0.214 0.000 1.035 181 W N 0.526 121.785 121.300 -0.068 0.000 2.496 181 W HA 0.465 5.125 4.660 0.000 0.000 0.327 181 W C -0.555 175.874 176.519 -0.151 0.000 1.086 181 W CA -0.342 56.954 57.345 -0.082 0.000 1.222 181 W CB 1.482 30.942 29.460 0.001 0.000 1.304 181 W HN 0.006 nan 8.180 nan 0.000 0.547 182 V N 3.683 123.585 119.914 -0.020 0.000 2.495 182 V HA 0.446 4.567 4.120 0.000 0.000 0.298 182 V C -0.871 175.131 176.094 -0.153 0.000 1.031 182 V CA -1.089 61.179 62.300 -0.053 0.000 0.871 182 V CB 0.949 32.653 31.823 -0.197 0.000 0.988 182 V HN 0.232 nan 8.190 nan 0.000 0.432 183 F N 4.653 124.641 119.950 0.064 0.000 2.426 183 F HA 0.702 5.229 4.527 0.000 0.000 0.348 183 F C 0.090 175.780 175.800 -0.185 0.000 1.124 183 F CA -0.455 57.514 58.000 -0.051 0.000 1.008 183 F CB 1.750 40.669 39.000 -0.136 0.000 1.139 183 F HN 0.359 nan 8.300 nan 0.000 0.452 184 M N 4.961 124.526 119.600 -0.059 0.000 2.395 184 M HA 0.603 5.084 4.480 0.000 0.000 0.307 184 M C -2.005 174.202 176.300 -0.155 0.000 1.091 184 M CA -0.282 54.980 55.300 -0.063 0.000 0.919 184 M CB 1.619 34.317 32.600 0.162 0.000 1.662 184 M HN 0.541 nan 8.290 nan 0.000 0.440 185 F N 2.864 122.945 119.950 0.218 0.000 2.507 185 F HA 0.699 5.226 4.527 0.000 0.000 0.325 185 F C 0.014 175.914 175.800 0.167 0.000 1.116 185 F CA -0.550 57.562 58.000 0.185 0.000 0.930 185 F CB 2.240 41.328 39.000 0.147 0.000 1.146 185 F HN 0.723 nan 8.300 nan 0.000 0.447 186 S N 2.024 117.948 115.700 0.374 0.000 2.672 186 S HA 0.925 5.395 4.470 0.000 0.000 0.271 186 S C -1.513 173.240 174.600 0.255 0.000 1.171 186 S CA -0.930 57.432 58.200 0.271 0.000 0.817 186 S CB 1.623 64.964 63.200 0.235 0.000 1.150 186 S HN 0.916 nan 8.310 nan 0.000 0.478 187 A N -0.367 122.596 122.820 0.238 0.000 2.374 187 A HA 0.973 5.293 4.320 0.000 0.000 0.317 187 A C 0.071 177.826 177.584 0.284 0.000 1.094 187 A CA -0.436 51.767 52.037 0.276 0.000 0.765 187 A CB 1.298 20.467 19.000 0.282 0.000 1.268 187 A HN 1.812 nan 8.150 nan 0.000 0.438 188 G N -0.597 108.381 108.800 0.298 0.000 2.563 188 G HA2 0.553 4.514 3.960 0.000 0.000 0.302 188 G HA3 0.553 4.514 3.960 0.000 0.000 0.302 188 G C -1.841 173.114 174.900 0.091 0.000 1.301 188 G CA -0.366 44.857 45.100 0.205 0.000 0.965 188 G HN 0.685 nan 8.290 nan 0.000 0.480 189 Y N 0.888 121.036 120.300 -0.252 0.000 2.446 189 Y HA 0.663 5.213 4.550 0.000 0.000 0.338 189 Y C 0.433 175.947 175.900 -0.644 0.000 1.055 189 Y CA -1.013 56.670 58.100 -0.694 0.000 1.101 189 Y CB 1.569 39.496 38.460 -0.888 0.000 1.221 189 Y HN 0.400 nan 8.280 nan 0.000 0.460 190 R N 4.629 124.427 120.500 -1.171 0.000 2.532 190 R HA 0.477 4.817 4.340 0.000 0.000 0.295 190 R C -1.925 173.798 176.300 -0.962 0.000 0.968 190 R CA -0.791 54.817 56.100 -0.820 0.000 0.916 190 R CB 1.467 31.388 30.300 -0.632 0.000 1.124 190 R HN 0.539 nan 8.270 nan 0.000 0.463 191 F N 1.491 121.300 119.950 -0.235 0.000 2.499 191 F HA 0.350 4.877 4.527 0.000 0.000 0.333 191 F C 0.317 176.035 175.800 -0.138 0.000 1.138 191 F CA -0.855 57.122 58.000 -0.038 0.000 0.945 191 F CB 1.213 40.339 39.000 0.211 0.000 1.181 191 F HN 0.469 nan 8.300 nan 0.000 0.435 192 H N 0.000 119.170 119.070 0.167 0.000 2.539 192 H HA 0.000 4.556 4.556 0.000 0.000 0.296 192 H CA 0.000 56.111 56.048 0.105 0.000 1.023 192 H CB 0.000 29.769 29.762 0.011 0.000 1.292 192 H HN 0.000 nan 8.280 nan 0.000 0.496