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_C 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 0.000 176.506 176.600 -0.156 0.000 1.382 2 E CA 0.000 56.328 56.400 -0.119 0.000 0.976 2 E CB 0.000 29.575 29.700 -0.209 0.000 0.812 3 A N 0.910 123.647 122.820 -0.139 0.000 2.546 3 A HA 0.390 4.709 4.320 -0.002 0.000 0.243 3 A C 1.368 178.868 177.584 -0.140 0.000 1.063 3 A CA 1.580 53.520 52.037 -0.161 0.000 0.757 3 A CB -0.386 18.558 19.000 -0.094 0.000 0.991 3 A HN 0.578 nan 8.150 nan 0.000 0.503 4 G N 1.100 109.734 108.800 -0.277 0.000 2.195 4 G HA2 -0.234 3.725 3.960 -0.002 0.000 0.246 4 G HA3 -0.234 3.725 3.960 -0.002 0.000 0.246 4 G C 0.253 175.137 174.900 -0.028 0.000 0.984 4 G CA 0.491 45.542 45.100 -0.082 0.000 0.633 4 G HN 1.089 nan 8.290 nan 0.000 0.525 5 E N -0.306 119.794 120.200 -0.165 0.000 2.366 5 E HA 0.574 4.923 4.350 -0.002 0.000 0.266 5 E C -0.994 175.683 176.600 0.129 0.000 1.051 5 E CA -0.830 55.543 56.400 -0.046 0.000 0.884 5 E CB 0.407 30.010 29.700 -0.163 0.000 1.006 5 E HN 0.303 nan 8.360 nan 0.000 0.417 6 F N 5.580 125.609 119.950 0.132 0.000 2.539 6 F HA 0.464 4.990 4.527 -0.002 0.000 0.318 6 F C -1.778 174.243 175.800 0.369 0.000 1.135 6 F CA -0.940 57.193 58.000 0.221 0.000 0.915 6 F CB 0.817 39.948 39.000 0.218 0.000 1.176 6 F HN 0.399 nan 8.300 nan 0.000 0.440 7 F N 5.315 124.938 119.950 -0.545 0.000 2.588 7 F HA 0.710 5.236 4.527 -0.002 0.000 0.310 7 F C -1.349 174.135 175.800 -0.527 0.000 1.082 7 F CA -1.317 56.428 58.000 -0.424 0.000 0.929 7 F CB 1.789 40.583 39.000 -0.343 0.000 1.254 7 F HN 0.537 nan 8.300 nan 0.000 0.455 8 M N 3.903 123.413 119.600 -0.149 0.000 2.364 8 M HA 0.574 5.053 4.480 -0.002 0.000 0.334 8 M C -1.320 174.960 176.300 -0.033 0.000 1.107 8 M CA -0.500 54.677 55.300 -0.204 0.000 0.988 8 M CB 1.761 34.356 32.600 -0.009 0.000 1.673 8 M HN 0.889 nan 8.290 nan 0.000 0.441 9 R N 2.832 123.279 120.500 -0.088 0.000 2.589 9 R HA 0.830 5.169 4.340 -0.002 0.000 0.293 9 R C -1.279 175.022 176.300 0.003 0.000 0.963 9 R CA -0.753 55.377 56.100 0.050 0.000 0.905 9 R CB 2.037 32.416 30.300 0.131 0.000 1.144 9 R HN 0.756 nan 8.270 nan 0.000 0.459 10 A N 1.198 124.067 122.820 0.082 0.000 2.374 10 A HA 0.863 5.182 4.320 -0.002 0.000 0.305 10 A C -0.490 177.162 177.584 0.114 0.000 1.053 10 A CA -0.401 51.678 52.037 0.069 0.000 0.726 10 A CB 2.022 21.069 19.000 0.079 0.000 1.229 10 A HN 0.841 nan 8.150 nan 0.000 0.431 11 G N -0.048 108.812 108.800 0.101 0.000 2.341 11 G HA2 0.581 4.540 3.960 -0.002 0.000 0.299 11 G HA3 0.581 4.540 3.960 -0.002 0.000 0.299 11 G C -0.503 174.467 174.900 0.117 0.000 1.274 11 G CA 0.162 45.343 45.100 0.136 0.000 0.853 11 G HN 1.728 nan 8.290 nan 0.000 0.493 12 S N -0.761 115.036 115.700 0.161 0.000 2.513 12 S HA 0.753 5.222 4.470 -0.002 0.000 0.276 12 S C 0.076 174.753 174.600 0.128 0.000 1.254 12 S CA 0.339 58.623 58.200 0.139 0.000 1.053 12 S CB 1.533 64.843 63.200 0.184 0.000 0.958 12 S HN 2.034 nan 8.310 nan 0.000 0.491 13 A N 3.023 125.911 122.820 0.112 0.000 2.330 13 A HA 0.703 5.022 4.320 -0.002 0.000 0.313 13 A C -0.119 177.611 177.584 0.243 0.000 1.124 13 A CA -0.739 51.379 52.037 0.136 0.000 0.774 13 A CB 1.145 20.223 19.000 0.130 0.000 1.198 13 A HN 0.779 nan 8.150 nan 0.000 0.465 14 T N 2.115 116.802 114.554 0.222 0.000 2.792 14 T HA 0.475 4.824 4.350 -0.002 0.000 0.280 14 T C -0.452 174.394 174.700 0.244 0.000 0.990 14 T CA -0.277 61.982 62.100 0.265 0.000 0.960 14 T CB 1.223 70.218 68.868 0.211 0.000 0.939 14 T HN 0.417 nan 8.240 nan 0.000 0.439 15 V N 5.251 125.268 119.914 0.172 0.000 2.407 15 V HA 0.435 4.554 4.120 -0.002 0.000 0.278 15 V C 0.302 176.499 176.094 0.173 0.000 1.037 15 V CA -0.650 61.674 62.300 0.039 0.000 0.900 15 V CB 0.923 32.604 31.823 -0.237 0.000 0.983 15 V HN 0.714 nan 8.190 nan 0.000 0.459 16 R N 6.010 126.631 120.500 0.201 0.000 2.363 16 R HA 0.328 4.667 4.340 -0.002 0.000 0.297 16 R C -2.772 173.620 176.300 0.154 0.000 1.208 16 R CA -1.736 54.499 56.100 0.224 0.000 1.121 16 R CB 1.473 31.989 30.300 0.359 0.000 1.124 16 R HN 0.459 nan 8.270 nan 0.000 0.561 17 P HA -0.053 nan 4.420 nan 0.000 0.265 17 P C -0.277 177.053 177.300 0.049 0.000 1.193 17 P CA 0.244 63.318 63.100 -0.043 0.000 0.765 17 P CB 0.883 32.491 31.700 -0.154 0.000 0.823 18 T N 2.749 117.327 114.554 0.041 0.000 2.907 18 T HA 0.218 4.567 4.350 -0.002 0.000 0.284 18 T C 0.341 175.090 174.700 0.081 0.000 1.004 18 T CA -0.285 61.881 62.100 0.111 0.000 1.063 18 T CB 0.618 69.566 68.868 0.134 0.000 0.992 18 T HN 0.318 nan 8.240 nan 0.000 0.483 30 G N -0.009 108.847 108.800 0.092 0.000 2.417 30 G HA2 0.520 4.479 3.960 -0.002 0.000 0.320 30 G HA3 0.520 4.479 3.960 -0.002 0.000 0.320 30 G C -1.634 173.368 174.900 0.170 0.000 1.204 30 G CA -0.525 44.642 45.100 0.111 0.000 0.923 30 G HN 0.454 nan 8.290 nan 0.000 0.466 31 F N 4.498 124.455 119.950 0.011 0.000 2.329 31 F HA 0.450 4.976 4.527 -0.001 0.000 0.362 31 F C 0.884 176.686 175.800 0.004 0.000 1.113 31 F CA -1.244 56.759 58.000 0.005 0.000 1.212 31 F CB 0.516 39.517 39.000 0.001 0.000 1.509 31 F HN 0.417 nan 8.300 nan 0.000 0.546 32 S N 3.148 118.738 115.700 -0.183 0.000 2.646 32 S HA 0.862 5.332 4.470 -0.002 0.000 0.276 32 S C -0.827 173.592 174.600 -0.302 0.000 1.222 32 S CA -0.645 57.453 58.200 -0.170 0.000 1.014 32 S CB 2.064 65.218 63.200 -0.077 0.000 0.991 32 S HN 0.258 nan 8.310 nan 0.000 0.533 33 V N 1.625 121.426 119.914 -0.188 0.000 2.567 33 V HA 0.382 4.501 4.120 -0.002 0.000 0.298 33 V C 0.478 176.543 176.094 -0.047 0.000 1.047 33 V CA -0.752 61.446 62.300 -0.171 0.000 0.880 33 V CB 1.326 33.017 31.823 -0.220 0.000 1.009 33 V HN 1.114 nan 8.190 nan 0.000 0.429 34 T N 3.978 118.539 114.554 0.012 0.000 2.855 34 T HA 0.137 4.486 4.350 -0.002 0.000 0.314 34 T C 0.377 175.197 174.700 0.199 0.000 1.077 34 T CA -0.028 62.118 62.100 0.076 0.000 1.095 34 T CB 0.209 69.110 68.868 0.054 0.000 0.987 34 T HN 0.689 nan 8.240 nan 0.000 0.546 35 N N 2.950 121.742 118.700 0.153 0.000 2.515 35 N HA 0.365 5.104 4.740 -0.002 0.000 0.279 35 N C -0.645 174.964 175.510 0.166 0.000 1.164 35 N CA -0.403 52.764 53.050 0.195 0.000 0.982 35 N CB 0.933 39.499 38.487 0.131 0.000 1.170 35 N HN 0.679 nan 8.380 nan 0.000 0.474 36 N N -1.136 117.676 118.700 0.187 0.000 2.308 36 N HA 0.272 5.011 4.740 -0.002 0.000 0.283 36 N C -1.802 173.844 175.510 0.227 0.000 1.105 36 N CA -0.487 52.618 53.050 0.092 0.000 0.840 36 N CB 1.724 40.115 38.487 -0.160 0.000 1.633 36 N HN 0.372 nan 8.380 nan 0.000 0.476 37 T N 1.639 116.278 114.554 0.142 0.000 2.792 37 T HA 0.539 4.888 4.350 -0.002 0.000 0.280 37 T C -1.190 173.512 174.700 0.003 0.000 0.990 37 T CA -0.339 61.851 62.100 0.150 0.000 0.960 37 T CB 0.688 69.621 68.868 0.110 0.000 0.939 37 T HN 0.378 nan 8.240 nan 0.000 0.439 38 Q N 2.328 122.068 119.800 -0.100 0.000 2.892 38 Q HA 0.426 4.765 4.340 -0.002 0.000 0.307 38 Q C -0.727 175.151 176.000 -0.202 0.000 1.039 38 Q CA -0.956 54.649 55.803 -0.331 0.000 0.792 38 Q CB 1.912 30.099 28.738 -0.918 0.000 1.504 38 Q HN 0.708 nan 8.270 nan 0.000 0.487 39 L N 1.281 122.382 121.223 -0.203 0.000 2.410 39 L HA 0.374 4.713 4.340 -0.002 0.000 0.273 39 L C -0.115 176.702 176.870 -0.088 0.000 1.144 39 L CA 0.298 55.079 54.840 -0.097 0.000 0.863 39 L CB 0.281 42.295 42.059 -0.075 0.000 1.140 39 L HN 0.671 nan 8.230 nan 0.000 0.463 40 G N 6.204 114.992 108.800 -0.019 0.000 2.415 40 G HA2 0.628 4.587 3.960 -0.002 0.000 0.327 40 G HA3 0.628 4.587 3.960 -0.002 0.000 0.327 40 G C -1.274 173.619 174.900 -0.012 0.000 1.182 40 G CA -0.548 44.548 45.100 -0.006 0.000 0.924 40 G HN 0.574 nan 8.290 nan 0.000 0.470 41 L N 1.714 122.910 121.223 -0.045 0.000 2.436 41 L HA 0.615 4.954 4.340 -0.002 0.000 0.268 41 L C -0.115 176.587 176.870 -0.280 0.000 0.974 41 L CA -0.884 53.855 54.840 -0.169 0.000 0.826 41 L CB 2.858 44.828 42.059 -0.148 0.000 1.291 41 L HN 0.722 nan 8.230 nan 0.000 0.406 42 T N -0.976 113.331 114.554 -0.413 0.000 2.861 42 T HA 0.735 5.084 4.350 -0.002 0.000 0.287 42 T C -0.890 173.407 174.700 -0.672 0.000 1.003 42 T CA -0.550 61.359 62.100 -0.318 0.000 0.977 42 T CB 1.309 70.199 68.868 0.036 0.000 0.996 42 T HN 0.150 nan 8.240 nan 0.000 0.448 43 F N 1.252 121.201 119.950 -0.003 0.000 2.449 43 F HA 0.653 5.179 4.527 -0.002 0.000 0.342 43 F C 0.562 176.305 175.800 -0.094 0.000 1.127 43 F CA -0.681 57.289 58.000 -0.051 0.000 0.975 43 F CB 2.335 41.478 39.000 0.238 0.000 1.146 43 F HN 0.638 nan 8.300 nan 0.000 0.444 44 T N 2.162 116.512 114.554 -0.340 0.000 2.900 44 T HA 0.435 4.784 4.350 -0.002 0.000 0.295 44 T C -1.952 172.698 174.700 -0.083 0.000 1.044 44 T CA -0.784 61.126 62.100 -0.318 0.000 0.995 44 T CB 1.842 70.228 68.868 -0.803 0.000 1.072 44 T HN 0.452 nan 8.240 nan 0.000 0.473 45 Y N 2.290 122.594 120.300 0.006 0.000 2.462 45 Y HA 0.603 5.152 4.550 -0.002 0.000 0.346 45 Y C -1.056 174.876 175.900 0.054 0.000 0.976 45 Y CA -1.593 56.572 58.100 0.107 0.000 1.044 45 Y CB 1.417 39.962 38.460 0.142 0.000 1.230 45 Y HN 0.414 nan 8.280 nan 0.000 0.455 46 M N 5.836 124.975 119.600 -0.768 0.000 2.135 46 M HA 0.302 4.781 4.480 -0.002 0.000 0.345 46 M C 0.932 176.885 176.300 -0.578 0.000 1.340 46 M CA -0.019 54.952 55.300 -0.548 0.000 1.162 46 M CB 0.304 32.646 32.600 -0.429 0.000 1.570 46 M HN 0.962 nan 8.290 nan 0.000 0.454 47 A N 3.832 126.541 122.820 -0.186 0.000 1.858 47 A HA -0.046 4.273 4.320 -0.002 0.000 0.216 47 A C 1.343 178.879 177.584 -0.079 0.000 1.190 47 A CA 2.250 54.278 52.037 -0.016 0.000 0.617 47 A CB -0.255 18.778 19.000 0.056 0.000 0.827 47 A HN 0.761 nan 8.150 nan 0.000 0.443 48 T N -5.481 109.001 114.554 -0.121 0.000 2.573 48 T HA 0.431 4.780 4.350 -0.002 0.000 0.259 48 T C -0.009 174.578 174.700 -0.188 0.000 0.886 48 T CA 0.200 62.227 62.100 -0.121 0.000 1.110 48 T CB 0.456 69.273 68.868 -0.085 0.000 1.421 48 T HN -0.039 nan 8.240 nan 0.000 0.523 49 D N 0.181 120.473 120.400 -0.180 0.000 2.363 49 D HA 0.175 4.814 4.640 -0.002 0.000 0.220 49 D C 0.861 176.978 176.300 -0.305 0.000 0.994 49 D CA 0.733 54.608 54.000 -0.208 0.000 0.890 49 D CB -0.137 40.576 40.800 -0.146 0.000 0.906 49 D HN 0.499 nan 8.370 nan 0.000 0.530 50 N N -1.153 117.294 118.700 -0.421 0.000 2.272 50 N HA 0.204 4.943 4.740 -0.002 0.000 0.228 50 N C 0.024 175.127 175.510 -0.678 0.000 1.206 50 N CA -0.153 52.452 53.050 -0.742 0.000 0.855 50 N CB 1.464 39.122 38.487 -1.383 0.000 1.248 50 N HN -0.010 nan 8.380 nan 0.000 0.476 51 I N 1.169 121.498 120.570 -0.401 0.000 2.325 51 I HA 0.451 4.620 4.170 -0.002 0.000 0.291 51 I C 0.429 176.535 176.117 -0.017 0.000 1.019 51 I CA -0.567 60.659 61.300 -0.124 0.000 1.302 51 I CB 1.157 39.166 38.000 0.015 0.000 1.401 51 I HN 0.008 nan 8.210 nan 0.000 0.485 52 G N 4.987 113.851 108.800 0.108 0.000 2.498 52 G HA2 0.646 4.605 3.960 -0.002 0.000 0.312 52 G HA3 0.646 4.605 3.960 -0.002 0.000 0.312 52 G C -1.451 173.538 174.900 0.148 0.000 1.230 52 G CA -0.439 44.748 45.100 0.145 0.000 0.968 52 G HN 0.317 nan 8.290 nan 0.000 0.481 53 V N 0.832 120.838 119.914 0.153 0.000 2.444 53 V HA 0.552 4.671 4.120 -0.002 0.000 0.294 53 V C -0.388 175.799 176.094 0.155 0.000 1.022 53 V CA -0.531 61.868 62.300 0.165 0.000 0.850 53 V CB 1.423 33.366 31.823 0.200 0.000 0.992 53 V HN 0.849 nan 8.190 nan 0.000 0.426 54 E N 4.690 124.981 120.200 0.152 0.000 2.293 54 E HA 0.508 4.857 4.350 -0.002 0.000 0.270 54 E C -1.986 174.756 176.600 0.237 0.000 0.879 54 E CA -0.698 55.802 56.400 0.166 0.000 0.756 54 E CB 2.253 32.033 29.700 0.133 0.000 1.208 54 E HN 0.503 nan 8.360 nan 0.000 0.428 55 L N 5.859 127.252 121.223 0.283 0.000 2.333 55 L HA 0.468 4.807 4.340 -0.002 0.000 0.280 55 L C -1.621 175.454 176.870 0.342 0.000 1.004 55 L CA -0.791 54.235 54.840 0.309 0.000 0.820 55 L CB 1.333 43.571 42.059 0.299 0.000 1.247 55 L HN 0.625 nan 8.230 nan 0.000 0.416 56 L N 5.421 126.801 121.223 0.262 0.000 2.295 56 L HA 0.830 5.169 4.340 -0.002 0.000 0.285 56 L C -0.574 176.362 176.870 0.110 0.000 1.035 56 L CA 0.052 54.964 54.840 0.120 0.000 0.806 56 L CB 1.387 43.323 42.059 -0.205 0.000 1.214 56 L HN 0.743 nan 8.230 nan 0.000 0.426 57 A N 4.106 127.008 122.820 0.136 0.000 2.413 57 A HA 1.027 5.346 4.320 -0.002 0.000 0.307 57 A C -1.052 176.577 177.584 0.076 0.000 1.087 57 A CA -0.040 52.090 52.037 0.155 0.000 0.750 57 A CB 1.603 20.792 19.000 0.316 0.000 1.296 57 A HN 1.374 nan 8.150 nan 0.000 0.423 58 A N 0.309 123.162 122.820 0.056 0.000 2.587 58 A HA 0.833 5.152 4.320 -0.002 0.000 0.293 58 A C 0.085 177.607 177.584 -0.104 0.000 1.087 58 A CA 0.059 52.073 52.037 -0.039 0.000 0.692 58 A CB 0.524 19.521 19.000 -0.005 0.000 1.291 58 A HN 1.813 nan 8.150 nan 0.000 0.407 59 T N 0.327 114.750 114.554 -0.218 0.000 2.813 59 T HA 0.545 4.894 4.350 -0.002 0.000 0.297 59 T C -2.443 172.073 174.700 -0.307 0.000 1.036 59 T CA -1.210 60.771 62.100 -0.199 0.000 1.044 59 T CB 0.170 68.917 68.868 -0.202 0.000 0.993 59 T HN 0.465 nan 8.240 nan 0.000 0.535 60 P HA 0.231 nan 4.420 nan 0.000 0.271 60 P C -0.804 176.294 177.300 -0.336 0.000 1.216 60 P CA -0.377 62.622 63.100 -0.168 0.000 0.771 60 P CB 0.147 31.861 31.700 0.023 0.000 0.864 61 F N 2.099 121.821 119.950 -0.380 0.000 2.382 61 F HA 0.406 4.932 4.527 -0.002 0.000 0.331 61 F C 1.626 177.182 175.800 -0.406 0.000 1.121 61 F CA 0.011 57.738 58.000 -0.454 0.000 1.183 61 F CB 0.887 39.498 39.000 -0.648 0.000 1.207 61 F HN 0.206 nan 8.300 nan 0.000 0.555 62 R N 2.517 122.841 120.500 -0.294 0.000 2.502 62 R HA 0.359 4.698 4.340 -0.002 0.000 0.300 62 R C -1.644 174.333 176.300 -0.538 0.000 0.984 62 R CA -0.554 55.295 56.100 -0.419 0.000 0.882 62 R CB 0.725 30.884 30.300 -0.235 0.000 1.180 62 R HN 0.732 nan 8.270 nan 0.000 0.444 63 H N 2.894 121.867 119.070 -0.162 0.000 2.679 63 H HA 0.382 4.938 4.556 -0.001 0.000 0.367 63 H C -0.662 174.582 175.328 -0.141 0.000 1.162 63 H CA -0.887 55.106 56.048 -0.091 0.000 1.181 63 H CB 2.232 31.980 29.762 -0.023 0.000 1.693 63 H HN 0.383 nan 8.280 nan 0.000 0.538 64 K N 2.141 122.545 120.400 0.007 0.000 2.164 64 K HA 0.538 4.857 4.320 -0.002 0.000 0.258 64 K C -0.210 176.335 176.600 -0.092 0.000 0.951 64 K CA -0.491 55.762 56.287 -0.056 0.000 0.844 64 K CB 1.968 34.439 32.500 -0.050 0.000 1.099 64 K HN 0.349 nan 8.250 nan 0.000 0.435 65 I N 0.752 121.241 120.570 -0.135 0.000 2.750 65 I HA 0.651 4.820 4.170 -0.002 0.000 0.308 65 I C 0.404 176.423 176.117 -0.164 0.000 1.016 65 I CA -0.611 60.543 61.300 -0.244 0.000 1.098 65 I CB 2.152 39.961 38.000 -0.318 0.000 1.279 65 I HN 0.844 nan 8.210 nan 0.000 0.454 66 G N 1.793 110.468 108.800 -0.209 0.000 2.320 66 G HA2 0.500 4.459 3.960 -0.002 0.000 0.296 66 G HA3 0.500 4.459 3.960 -0.002 0.000 0.296 66 G C -1.195 173.678 174.900 -0.045 0.000 1.306 66 G CA -0.154 44.902 45.100 -0.072 0.000 0.836 66 G HN 0.701 nan 8.290 nan 0.000 0.517 67 T N -2.714 111.851 114.554 0.019 0.000 2.864 67 T HA 0.610 4.959 4.350 -0.002 0.000 0.289 67 T C 1.178 175.898 174.700 0.034 0.000 1.082 67 T CA -0.157 61.968 62.100 0.042 0.000 1.009 67 T CB 2.403 71.315 68.868 0.073 0.000 1.234 67 T HN 0.710 nan 8.240 nan 0.000 0.526 68 R N 0.150 120.672 120.500 0.036 0.000 2.088 68 R HA -0.061 4.278 4.340 -0.002 0.000 0.232 68 R C 2.414 178.732 176.300 0.031 0.000 1.136 68 R CA 2.037 58.154 56.100 0.028 0.000 0.926 68 R CB -1.120 29.197 30.300 0.028 0.000 0.837 68 R HN 0.795 nan 8.270 nan 0.000 0.429 69 A N -0.176 122.668 122.820 0.041 0.000 1.844 69 A HA -0.257 4.062 4.320 -0.002 0.000 0.214 69 A C 2.277 179.903 177.584 0.070 0.000 1.217 69 A CA 2.515 54.581 52.037 0.049 0.000 0.644 69 A CB -1.740 17.290 19.000 0.051 0.000 0.850 69 A HN 0.593 nan 8.150 nan 0.000 0.456 70 T N -2.035 112.586 114.554 0.113 0.000 2.653 70 T HA 0.203 4.552 4.350 -0.002 0.000 0.268 70 T C 1.316 176.079 174.700 0.106 0.000 1.035 70 T CA 2.742 64.973 62.100 0.219 0.000 1.154 70 T CB -1.012 68.010 68.868 0.256 0.000 0.862 70 T HN 2.313 nan 8.240 nan 0.000 0.441 71 G N 0.885 109.723 108.800 0.062 0.000 2.484 71 G HA2 -0.147 3.812 3.960 -0.002 0.000 0.225 71 G HA3 -0.147 3.812 3.960 -0.002 0.000 0.225 71 G C -1.128 173.787 174.900 0.024 0.000 1.250 71 G CA -0.077 45.028 45.100 0.009 0.000 0.926 71 G HN 0.574 nan 8.290 nan 0.000 0.581 72 D N 0.902 121.299 120.400 -0.005 0.000 2.443 72 D HA 0.407 5.046 4.640 -0.002 0.000 0.239 72 D C 1.343 177.687 176.300 0.073 0.000 1.136 72 D CA 1.075 55.080 54.000 0.008 0.000 0.879 72 D CB 1.095 41.886 40.800 -0.015 0.000 1.195 72 D HN 1.018 nan 8.370 nan 0.000 0.443 73 I N -1.453 119.170 120.570 0.088 0.000 4.541 73 I HA 0.570 4.739 4.170 -0.002 0.000 0.337 73 I C -0.016 176.239 176.117 0.230 0.000 1.338 73 I CA -0.323 61.080 61.300 0.171 0.000 1.244 73 I CB 0.333 38.433 38.000 0.167 0.000 1.417 73 I HN 0.290 nan 8.210 nan 0.000 0.501 74 A N 0.164 123.033 122.820 0.081 0.000 2.567 74 A HA 0.762 5.081 4.320 -0.002 0.000 0.291 74 A C -0.727 176.793 177.584 -0.106 0.000 1.048 74 A CA 0.114 52.126 52.037 -0.042 0.000 0.661 74 A CB 0.500 19.349 19.000 -0.251 0.000 1.288 74 A HN 0.396 nan 8.150 nan 0.000 0.424 75 T N -0.760 113.705 114.554 -0.149 0.000 2.876 75 T HA 0.727 5.076 4.350 -0.002 0.000 0.289 75 T C -1.221 173.349 174.700 -0.218 0.000 1.014 75 T CA -0.481 61.514 62.100 -0.175 0.000 0.986 75 T CB 1.320 70.085 68.868 -0.171 0.000 1.021 75 T HN 1.465 nan 8.240 nan 0.000 0.458 76 V N 4.540 124.313 119.914 -0.234 0.000 2.876 76 V HA 0.598 4.717 4.120 -0.002 0.000 0.312 76 V C -0.747 175.209 176.094 -0.229 0.000 1.085 76 V CA -0.880 61.341 62.300 -0.132 0.000 0.945 76 V CB 2.169 34.017 31.823 0.042 0.000 1.017 76 V HN 0.987 nan 8.190 nan 0.000 0.428 77 H N 3.763 122.802 119.070 -0.052 0.000 2.797 77 H HA 0.733 5.288 4.556 -0.002 0.000 0.372 77 H C -1.074 174.040 175.328 -0.356 0.000 1.168 77 H CA -0.461 55.408 56.048 -0.297 0.000 1.163 77 H CB 2.590 31.974 29.762 -0.630 0.000 1.778 77 H HN 0.935 nan 8.280 nan 0.000 0.551 78 H N -0.218 118.683 119.070 -0.281 0.000 3.003 78 H HA 0.348 4.903 4.556 -0.001 0.000 0.327 78 H C -1.847 173.437 175.328 -0.072 0.000 1.353 78 H CA -0.839 54.982 56.048 -0.379 0.000 1.142 78 H CB 1.138 30.424 29.762 -0.795 0.000 1.864 78 H HN 0.396 nan 8.280 nan 0.000 0.529 79 L N 2.427 123.713 121.223 0.105 0.000 2.333 79 L HA 0.372 4.711 4.340 -0.002 0.000 0.280 79 L C -2.301 174.610 176.870 0.069 0.000 1.004 79 L CA -1.687 53.246 54.840 0.154 0.000 0.820 79 L CB 2.837 45.012 42.059 0.194 0.000 1.247 79 L HN 0.477 nan 8.230 nan 0.000 0.416 80 P HA 0.242 nan 4.420 nan 0.000 0.253 80 P C -2.594 174.685 177.300 -0.036 0.000 1.872 80 P CA -1.596 61.478 63.100 -0.042 0.000 1.148 80 P CB 0.243 31.901 31.700 -0.069 0.000 1.753 81 P HA -0.020 nan 4.420 nan 0.000 0.261 81 P C -0.370 176.954 177.300 0.041 0.000 1.173 81 P CA 1.184 64.312 63.100 0.047 0.000 0.760 81 P CB 0.447 32.194 31.700 0.078 0.000 0.783 82 T N 3.888 118.484 114.554 0.070 0.000 2.893 82 T HA 0.475 4.824 4.350 -0.002 0.000 0.293 82 T C -0.445 174.381 174.700 0.211 0.000 1.027 82 T CA -0.564 61.617 62.100 0.136 0.000 0.988 82 T CB 1.365 70.328 68.868 0.158 0.000 1.043 82 T HN 0.308 nan 8.240 nan 0.000 0.461 83 L N 4.270 125.619 121.223 0.211 0.000 2.313 83 L HA 0.678 5.017 4.340 -0.002 0.000 0.283 83 L C -1.136 175.860 176.870 0.210 0.000 1.013 83 L CA -0.739 54.223 54.840 0.203 0.000 0.816 83 L CB 1.063 43.221 42.059 0.165 0.000 1.236 83 L HN 0.518 nan 8.230 nan 0.000 0.419 84 M N 3.850 123.573 119.600 0.205 0.000 2.518 84 M HA 0.520 4.999 4.480 -0.002 0.000 0.300 84 M C -0.613 175.765 176.300 0.129 0.000 1.175 84 M CA -0.496 54.902 55.300 0.163 0.000 0.890 84 M CB 1.926 34.615 32.600 0.149 0.000 1.710 84 M HN 0.568 nan 8.290 nan 0.000 0.453 85 A N 2.517 125.403 122.820 0.109 0.000 2.288 85 A HA 0.736 5.055 4.320 -0.002 0.000 0.320 85 A C -0.625 177.016 177.584 0.095 0.000 1.217 85 A CA -0.465 51.637 52.037 0.109 0.000 0.840 85 A CB 0.947 20.011 19.000 0.106 0.000 1.179 85 A HN 0.838 nan 8.150 nan 0.000 0.504 86 Q N 1.225 121.084 119.800 0.098 0.000 2.496 86 Q HA 0.535 4.875 4.340 -0.002 0.000 0.286 86 Q C -1.365 174.692 176.000 0.094 0.000 1.103 86 Q CA -0.682 55.151 55.803 0.049 0.000 0.813 86 Q CB 2.566 31.256 28.738 -0.080 0.000 1.444 86 Q HN 0.808 nan 8.270 nan 0.000 0.443 87 W N 1.732 122.924 121.300 -0.179 0.000 2.687 87 W HA 0.383 5.042 4.660 -0.002 0.000 0.328 87 W C -2.093 174.208 176.519 -0.363 0.000 1.012 87 W CA -0.545 56.669 57.345 -0.218 0.000 1.262 87 W CB 0.925 30.222 29.460 -0.272 0.000 1.331 87 W HN 0.690 nan 8.180 nan 0.000 0.433 88 Y N 5.543 125.442 120.300 -0.668 0.000 2.326 88 Y HA 0.288 4.837 4.550 -0.002 0.000 0.337 88 Y C 0.374 176.007 175.900 -0.445 0.000 1.023 88 Y CA -0.218 57.683 58.100 -0.331 0.000 1.143 88 Y CB 0.517 38.813 38.460 -0.273 0.000 1.183 88 Y HN 0.098 nan 8.280 nan 0.000 0.485 89 F N 1.315 121.327 119.950 0.103 0.000 2.390 89 F HA 0.498 5.024 4.527 -0.002 0.000 0.307 89 F C 1.347 177.196 175.800 0.081 0.000 1.227 89 F CA 0.564 58.659 58.000 0.157 0.000 1.179 89 F CB -0.036 39.051 39.000 0.145 0.000 1.280 89 F HN 0.722 nan 8.300 nan 0.000 0.548 90 G N 1.192 110.167 108.800 0.292 0.000 2.539 90 G HA2 -0.100 3.859 3.960 -0.002 0.000 0.256 90 G HA3 -0.100 3.859 3.960 -0.002 0.000 0.256 90 G C -1.186 173.768 174.900 0.089 0.000 1.233 90 G CA 0.091 45.295 45.100 0.174 0.000 0.936 90 G HN 1.059 nan 8.290 nan 0.000 0.571 91 D N -2.379 118.049 120.400 0.046 0.000 2.781 91 D HA 0.749 5.388 4.640 -0.002 0.000 0.295 91 D C 1.277 177.550 176.300 -0.044 0.000 1.143 91 D CA 0.562 54.557 54.000 -0.007 0.000 1.076 91 D CB 0.652 41.458 40.800 0.010 0.000 1.444 91 D HN 1.336 nan 8.370 nan 0.000 0.567 92 A N -0.481 122.300 122.820 -0.066 0.000 2.125 92 A HA -0.036 4.283 4.320 -0.002 0.000 0.219 92 A C 1.827 179.369 177.584 -0.070 0.000 1.156 92 A CA 2.046 54.031 52.037 -0.088 0.000 0.671 92 A CB -1.025 17.927 19.000 -0.081 0.000 0.794 92 A HN 0.598 nan 8.150 nan 0.000 0.459 93 S N -1.247 114.429 115.700 -0.039 0.000 2.524 93 S HA 0.187 4.656 4.470 -0.002 0.000 0.215 93 S C 0.605 175.199 174.600 -0.009 0.000 0.986 93 S CA 0.238 58.420 58.200 -0.030 0.000 0.911 93 S CB -0.233 62.957 63.200 -0.016 0.000 0.805 93 S HN 0.231 nan 8.310 nan 0.000 0.501 94 S N 2.199 117.905 115.700 0.010 0.000 2.549 94 S HA 0.222 4.691 4.470 -0.002 0.000 0.286 94 S C 0.819 175.446 174.600 0.045 0.000 1.314 94 S CA -0.363 57.873 58.200 0.060 0.000 1.062 94 S CB 0.961 64.215 63.200 0.090 0.000 0.865 94 S HN 0.409 nan 8.310 nan 0.000 0.498 95 K N 1.138 121.596 120.400 0.097 0.000 2.400 95 K HA 0.133 4.452 4.320 -0.002 0.000 0.194 95 K C -0.163 176.563 176.600 0.208 0.000 1.033 95 K CA 0.435 56.742 56.287 0.033 0.000 1.021 95 K CB 0.247 32.771 32.500 0.041 0.000 0.808 95 K HN 0.644 nan 8.250 nan 0.000 0.505 96 F N 1.627 121.658 119.950 0.135 0.000 2.500 96 F HA 0.322 4.848 4.527 -0.002 0.000 0.349 96 F C -1.006 174.904 175.800 0.183 0.000 1.127 96 F CA -0.930 57.204 58.000 0.224 0.000 0.998 96 F CB 0.779 39.915 39.000 0.227 0.000 1.237 96 F HN -0.331 nan 8.300 nan 0.000 0.439 97 R N 7.454 127.901 120.500 -0.087 0.000 2.407 97 R HA 0.326 4.665 4.340 -0.002 0.000 0.298 97 R C -2.791 173.527 176.300 0.030 0.000 1.166 97 R CA -1.829 54.254 56.100 -0.029 0.000 1.006 97 R CB 1.224 31.607 30.300 0.138 0.000 1.145 97 R HN 0.360 nan 8.270 nan 0.000 0.538 98 P HA 0.068 nan 4.420 nan 0.000 0.274 98 P C -1.223 176.249 177.300 0.285 0.000 1.246 98 P CA -0.008 63.029 63.100 -0.104 0.000 0.795 98 P CB 0.608 32.108 31.700 -0.333 0.000 1.006 99 Y N -2.554 117.778 120.300 0.053 0.000 2.638 99 Y HA 0.722 5.271 4.550 -0.002 0.000 0.335 99 Y C -1.706 174.207 175.900 0.022 0.000 1.155 99 Y CA -1.342 56.761 58.100 0.005 0.000 1.046 99 Y CB 0.602 38.652 38.460 -0.684 0.000 1.303 99 Y HN 0.137 nan 8.280 nan 0.000 0.460 100 V N 0.770 120.821 119.914 0.228 0.000 2.925 100 V HA 0.970 5.089 4.120 -0.002 0.000 0.311 100 V C -0.197 175.946 176.094 0.082 0.000 1.104 100 V CA -0.207 62.157 62.300 0.107 0.000 0.954 100 V CB 1.838 33.770 31.823 0.182 0.000 1.022 100 V HN 1.298 nan 8.190 nan 0.000 0.427 101 G N 1.131 109.934 108.800 0.005 0.000 2.690 101 G HA2 0.878 4.837 3.960 -0.002 0.000 0.293 101 G HA3 0.878 4.837 3.960 -0.002 0.000 0.293 101 G C -1.445 173.454 174.900 -0.001 0.000 1.399 101 G CA -0.156 44.944 45.100 0.000 0.000 0.890 101 G HN 1.210 nan 8.290 nan 0.000 0.485 102 A N -0.696 122.147 122.820 0.037 0.000 2.449 102 A HA 1.038 5.357 4.320 -0.002 0.000 0.302 102 A C 0.157 177.791 177.584 0.085 0.000 1.048 102 A CA 0.152 52.222 52.037 0.057 0.000 0.708 102 A CB 1.902 20.935 19.000 0.055 0.000 1.274 102 A HN 2.268 nan 8.150 nan 0.000 0.410 103 G N -0.077 108.788 108.800 0.107 0.000 2.500 103 G HA2 0.529 4.488 3.960 -0.002 0.000 0.299 103 G HA3 0.529 4.488 3.960 -0.002 0.000 0.299 103 G C -1.700 173.289 174.900 0.148 0.000 1.242 103 G CA 0.017 45.197 45.100 0.133 0.000 0.859 103 G HN 1.325 nan 8.290 nan 0.000 0.481 104 I N 1.410 122.085 120.570 0.175 0.000 2.509 104 I HA 0.546 4.715 4.170 -0.002 0.000 0.293 104 I C -1.499 174.734 176.117 0.194 0.000 1.020 104 I CA -0.905 60.516 61.300 0.203 0.000 1.088 104 I CB 1.709 39.863 38.000 0.257 0.000 1.267 104 I HN 0.595 nan 8.210 nan 0.000 0.430 105 N N 6.425 125.223 118.700 0.164 0.000 2.319 105 N HA 0.308 5.047 4.740 -0.002 0.000 0.305 105 N C -2.213 173.298 175.510 0.002 0.000 1.103 105 N CA -0.225 52.869 53.050 0.073 0.000 0.815 105 N CB 2.260 40.749 38.487 0.004 0.000 1.288 105 N HN 0.624 nan 8.380 nan 0.000 0.493 106 Y N 1.304 121.436 120.300 -0.280 0.000 2.373 106 Y HA 0.353 4.902 4.550 -0.002 0.000 0.336 106 Y C -1.080 174.589 175.900 -0.385 0.000 0.979 106 Y CA -0.506 57.242 58.100 -0.587 0.000 1.080 106 Y CB 1.608 39.477 38.460 -0.985 0.000 1.190 106 Y HN 0.461 nan 8.280 nan 0.000 0.446 107 T N 4.956 118.851 114.554 -1.098 0.000 2.841 107 T HA 0.617 4.966 4.350 -0.002 0.000 0.285 107 T C -1.195 172.919 174.700 -0.978 0.000 0.991 107 T CA -0.300 61.279 62.100 -0.868 0.000 0.966 107 T CB 0.652 69.112 68.868 -0.679 0.000 0.962 107 T HN 0.703 nan 8.240 nan 0.000 0.438 108 T N 5.417 119.578 114.554 -0.655 0.000 2.807 108 T HA 0.595 4.944 4.350 -0.002 0.000 0.279 108 T C -0.842 173.775 174.700 -0.138 0.000 0.993 108 T CA -0.338 61.593 62.100 -0.281 0.000 0.970 108 T CB 0.418 69.298 68.868 0.020 0.000 0.950 108 T HN 0.478 nan 8.240 nan 0.000 0.441 109 F N 3.931 123.955 119.950 0.122 0.000 2.404 109 F HA 0.721 5.247 4.527 -0.002 0.000 0.339 109 F C 0.013 175.947 175.800 0.222 0.000 1.105 109 F CA -1.083 56.982 58.000 0.109 0.000 1.087 109 F CB 0.804 39.828 39.000 0.040 0.000 1.143 109 F HN 0.586 nan 8.300 nan 0.000 0.491 110 F N -0.707 119.399 119.950 0.261 0.000 2.693 110 F HA 0.539 5.065 4.527 -0.002 0.000 0.309 110 F C -0.653 175.261 175.800 0.189 0.000 1.129 110 F CA -1.885 56.217 58.000 0.169 0.000 0.948 110 F CB 1.086 40.138 39.000 0.087 0.000 1.315 110 F HN 0.392 nan 8.300 nan 0.000 0.447 111 D N 1.405 121.981 120.400 0.295 0.000 2.848 111 D HA -0.187 4.452 4.640 -0.002 0.000 0.245 111 D C -1.450 174.983 176.300 0.222 0.000 1.122 111 D CA 0.585 54.717 54.000 0.221 0.000 0.769 111 D CB -0.883 39.987 40.800 0.117 0.000 1.025 111 D HN 0.726 nan 8.370 nan 0.000 0.423 112 N N 0.566 119.332 118.700 0.111 0.000 2.392 112 N HA 0.723 5.462 4.740 -0.002 0.000 0.283 112 N C 0.273 175.734 175.510 -0.080 0.000 1.003 112 N CA 0.070 53.114 53.050 -0.010 0.000 0.892 112 N CB 1.938 40.400 38.487 -0.042 0.000 1.193 112 N HN 0.339 nan 8.380 nan 0.000 0.487 113 G N 0.834 109.540 108.800 -0.156 0.000 2.720 113 G HA2 0.559 4.518 3.960 -0.002 0.000 0.295 113 G HA3 0.559 4.518 3.960 -0.002 0.000 0.295 113 G C -1.403 173.372 174.900 -0.208 0.000 1.437 113 G CA -0.600 44.411 45.100 -0.148 0.000 0.886 113 G HN 0.285 nan 8.290 nan 0.000 0.509 114 F N 0.974 120.930 119.950 0.010 0.000 2.382 114 F HA 0.320 4.846 4.527 -0.002 0.000 0.331 114 F C 1.226 177.033 175.800 0.013 0.000 1.121 114 F CA -0.572 57.425 58.000 -0.006 0.000 1.183 114 F CB 1.390 40.380 39.000 -0.017 0.000 1.207 114 F HN 0.639 nan 8.300 nan 0.000 0.555 115 N N 0.124 118.953 118.700 0.214 0.000 2.374 115 N HA 0.069 4.808 4.740 -0.002 0.000 0.284 115 N C 0.351 175.944 175.510 0.139 0.000 1.280 115 N CA -0.365 52.767 53.050 0.138 0.000 0.963 115 N CB 0.177 38.728 38.487 0.106 0.000 1.141 115 N HN 0.444 nan 8.380 nan 0.000 0.565 116 D N -1.676 118.791 120.400 0.112 0.000 2.123 116 D HA -0.185 4.454 4.640 -0.002 0.000 0.196 116 D C 1.471 177.846 176.300 0.126 0.000 0.992 116 D CA 1.541 55.602 54.000 0.102 0.000 0.833 116 D CB -0.442 40.411 40.800 0.090 0.000 0.954 116 D HN 0.583 nan 8.370 nan 0.000 0.455 117 H N 0.284 119.369 119.070 0.024 0.000 2.353 117 H HA -0.024 4.532 4.556 -0.001 0.000 0.300 117 H C 2.151 177.476 175.328 -0.005 0.000 1.090 117 H CA 1.816 57.870 56.048 0.010 0.000 1.327 117 H CB -0.537 29.232 29.762 0.012 0.000 1.383 117 H HN 0.167 nan 8.280 nan 0.000 0.508 118 G N 0.305 109.155 108.800 0.083 0.000 2.418 118 G HA2 -0.253 3.706 3.960 -0.002 0.000 0.217 118 G HA3 -0.253 3.706 3.960 -0.002 0.000 0.217 118 G C 1.596 176.402 174.900 -0.157 0.000 1.158 118 G CA 0.837 45.909 45.100 -0.048 0.000 0.771 118 G HN 0.373 nan 8.290 nan 0.000 0.545 119 K N 0.254 120.628 120.400 -0.043 0.000 2.057 119 K HA -0.053 4.266 4.320 -0.002 0.000 0.207 119 K C 2.375 178.929 176.600 -0.077 0.000 1.049 119 K CA 1.278 57.534 56.287 -0.052 0.000 0.931 119 K CB -0.142 32.370 32.500 0.019 0.000 0.714 119 K HN 0.243 nan 8.250 nan 0.000 0.440 120 E N 0.503 120.658 120.200 -0.075 0.000 2.209 120 E HA -0.152 4.197 4.350 -0.002 0.000 0.196 120 E C 1.542 178.059 176.600 -0.137 0.000 0.993 120 E CA 1.125 57.468 56.400 -0.095 0.000 0.819 120 E CB 0.023 29.660 29.700 -0.104 0.000 0.745 120 E HN 0.361 nan 8.360 nan 0.000 0.477 121 A N -0.883 121.828 122.820 -0.181 0.000 2.251 121 A HA 0.352 4.671 4.320 -0.002 0.000 0.209 121 A C 1.576 179.071 177.584 -0.148 0.000 1.187 121 A CA 0.738 52.670 52.037 -0.176 0.000 0.823 121 A CB -0.072 18.803 19.000 -0.208 0.000 0.846 121 A HN 0.304 nan 8.150 nan 0.000 0.486 122 G N -1.277 107.437 108.800 -0.143 0.000 2.134 122 G HA2 -0.157 3.802 3.960 -0.002 0.000 0.209 122 G HA3 -0.157 3.802 3.960 -0.002 0.000 0.209 122 G C -0.089 174.712 174.900 -0.165 0.000 0.993 122 G CA 0.050 45.079 45.100 -0.119 0.000 0.669 122 G HN 0.385 nan 8.290 nan 0.000 0.519 123 L N 1.433 122.470 121.223 -0.310 0.000 2.325 123 L HA 0.776 5.115 4.340 -0.002 0.000 0.279 123 L C 0.762 177.432 176.870 -0.333 0.000 1.054 123 L CA 0.077 54.567 54.840 -0.583 0.000 0.804 123 L CB 1.786 42.960 42.059 -1.475 0.000 1.200 123 L HN 0.570 nan 8.230 nan 0.000 0.436 124 S N -0.343 115.326 115.700 -0.053 0.000 2.661 124 S HA 0.395 4.864 4.470 -0.002 0.000 0.268 124 S C -1.222 173.606 174.600 0.380 0.000 1.162 124 S CA -0.978 57.371 58.200 0.249 0.000 0.817 124 S CB 1.512 64.784 63.200 0.120 0.000 1.141 124 S HN 0.629 nan 8.310 nan 0.000 0.477 125 D N 0.433 121.001 120.400 0.280 0.000 2.803 125 D HA -0.102 4.537 4.640 -0.002 0.000 0.233 125 D C -0.648 175.810 176.300 0.263 0.000 1.182 125 D CA 0.826 54.952 54.000 0.211 0.000 0.726 125 D CB -0.964 39.920 40.800 0.139 0.000 0.987 125 D HN 0.602 nan 8.370 nan 0.000 0.412 126 L N 0.761 122.111 121.223 0.212 0.000 2.325 126 L HA 0.676 5.015 4.340 -0.002 0.000 0.279 126 L C 0.134 177.016 176.870 0.021 0.000 1.054 126 L CA -0.012 54.876 54.840 0.080 0.000 0.804 126 L CB 1.558 43.341 42.059 -0.460 0.000 1.200 126 L HN 0.376 nan 8.230 nan 0.000 0.436 127 S N 4.118 119.839 115.700 0.035 0.000 2.586 127 S HA 0.594 5.063 4.470 -0.002 0.000 0.277 127 S C -1.713 172.898 174.600 0.019 0.000 1.131 127 S CA -0.901 57.324 58.200 0.041 0.000 0.848 127 S CB 1.467 64.716 63.200 0.083 0.000 1.091 127 S HN 0.380 nan 8.310 nan 0.000 0.453 128 L N 2.023 123.240 121.223 -0.009 0.000 2.362 128 L HA 0.662 5.001 4.340 -0.002 0.000 0.271 128 L C 0.076 176.971 176.870 0.042 0.000 1.002 128 L CA -0.535 54.235 54.840 -0.117 0.000 0.818 128 L CB 1.718 43.429 42.059 -0.579 0.000 1.298 128 L HN 0.881 nan 8.230 nan 0.000 0.420 129 K N 1.074 121.506 120.400 0.054 0.000 2.118 129 K HA 0.241 4.560 4.320 -0.002 0.000 0.264 129 K C -0.603 176.119 176.600 0.204 0.000 1.000 129 K CA -0.708 55.663 56.287 0.140 0.000 0.929 129 K CB 0.722 33.294 32.500 0.121 0.000 1.021 129 K HN 0.583 nan 8.250 nan 0.000 0.463 130 D N 0.843 121.374 120.400 0.218 0.000 2.370 130 D HA -0.042 4.597 4.640 -0.002 0.000 0.235 130 D C -0.278 176.108 176.300 0.143 0.000 1.228 130 D CA 0.541 54.632 54.000 0.151 0.000 0.884 130 D CB 1.016 41.944 40.800 0.214 0.000 1.201 130 D HN 0.348 nan 8.370 nan 0.000 0.456 131 S N -0.419 115.252 115.700 -0.048 0.000 2.536 131 S HA 0.534 5.003 4.470 -0.002 0.000 0.271 131 S C -2.052 172.514 174.600 -0.057 0.000 1.134 131 S CA -0.825 57.405 58.200 0.050 0.000 0.897 131 S CB 0.608 63.839 63.200 0.051 0.000 1.094 131 S HN 0.402 nan 8.310 nan 0.000 0.473 132 W N 1.595 122.949 121.300 0.090 0.000 2.761 132 W HA 0.789 5.449 4.660 -0.001 0.000 0.340 132 W C 0.408 176.962 176.519 0.059 0.000 1.072 132 W CA -0.190 57.229 57.345 0.123 0.000 1.215 132 W CB 2.206 31.759 29.460 0.154 0.000 1.420 132 W HN 1.036 nan 8.180 nan 0.000 0.519 133 G N 0.029 108.996 108.800 0.278 0.000 2.489 133 G HA2 0.572 4.531 3.960 -0.002 0.000 0.291 133 G HA3 0.572 4.531 3.960 -0.002 0.000 0.291 133 G C -1.430 173.548 174.900 0.129 0.000 1.487 133 G CA -0.540 44.656 45.100 0.159 0.000 0.795 133 G HN 0.712 nan 8.290 nan 0.000 0.513 134 A N -0.644 122.237 122.820 0.101 0.000 2.448 134 A HA 0.796 5.115 4.320 -0.002 0.000 0.239 134 A C 0.731 178.366 177.584 0.085 0.000 1.080 134 A CA 0.959 53.055 52.037 0.097 0.000 0.779 134 A CB 0.470 19.521 19.000 0.086 0.000 1.026 134 A HN 2.474 nan 8.150 nan 0.000 0.499 135 A N 0.203 123.087 122.820 0.106 0.000 2.520 135 A HA 0.766 5.085 4.320 -0.002 0.000 0.298 135 A C -0.112 177.546 177.584 0.123 0.000 1.051 135 A CA 0.102 52.211 52.037 0.121 0.000 0.690 135 A CB 1.389 20.492 19.000 0.171 0.000 1.281 135 A HN 2.084 nan 8.150 nan 0.000 0.402 136 G N 0.097 108.974 108.800 0.128 0.000 2.533 136 G HA2 0.717 4.676 3.960 -0.002 0.000 0.304 136 G HA3 0.717 4.676 3.960 -0.002 0.000 0.304 136 G C -1.060 173.843 174.900 0.005 0.000 1.263 136 G CA -0.418 44.724 45.100 0.069 0.000 0.964 136 G HN 1.276 nan 8.290 nan 0.000 0.479 137 Q N -1.522 118.206 119.800 -0.119 0.000 2.426 137 Q HA 0.645 4.984 4.340 -0.002 0.000 0.278 137 Q C -1.587 174.250 176.000 -0.272 0.000 1.007 137 Q CA -1.112 54.493 55.803 -0.330 0.000 0.850 137 Q CB 2.392 30.628 28.738 -0.837 0.000 1.427 137 Q HN 1.134 nan 8.270 nan 0.000 0.391 138 V N -1.702 118.015 119.914 -0.327 0.000 2.760 138 V HA 1.016 5.135 4.120 -0.002 0.000 0.309 138 V C -0.321 175.443 176.094 -0.549 0.000 1.077 138 V CA 0.324 62.413 62.300 -0.351 0.000 0.910 138 V CB 1.160 32.875 31.823 -0.181 0.000 1.008 138 V HN 1.123 nan 8.190 nan 0.000 0.424 139 G N 1.790 110.001 108.800 -0.980 0.000 2.663 139 G HA2 0.853 4.812 3.960 -0.002 0.000 0.299 139 G HA3 0.853 4.812 3.960 -0.002 0.000 0.299 139 G C -1.192 173.222 174.900 -0.810 0.000 1.372 139 G CA -0.161 44.362 45.100 -0.960 0.000 0.781 139 G HN 2.016 nan 8.290 nan 0.000 0.491 140 V N -2.291 117.494 119.914 -0.216 0.000 2.808 140 V HA 0.772 4.891 4.120 -0.002 0.000 0.308 140 V C -1.896 174.402 176.094 0.340 0.000 1.099 140 V CA -1.075 61.265 62.300 0.066 0.000 0.920 140 V CB 2.074 33.933 31.823 0.060 0.000 1.014 140 V HN 0.531 nan 8.190 nan 0.000 0.425 141 D N 2.623 123.244 120.400 0.368 0.000 2.375 141 D HA 0.457 5.096 4.640 -0.002 0.000 0.247 141 D C -1.565 174.911 176.300 0.295 0.000 1.061 141 D CA -0.029 54.160 54.000 0.315 0.000 0.834 141 D CB 2.201 43.129 40.800 0.213 0.000 1.247 141 D HN 0.790 nan 8.370 nan 0.000 0.489 142 Y N 2.905 123.314 120.300 0.182 0.000 2.402 142 Y HA 0.406 4.955 4.550 -0.002 0.000 0.332 142 Y C -1.072 174.893 175.900 0.108 0.000 0.960 142 Y CA -0.875 57.344 58.100 0.198 0.000 1.228 142 Y CB 0.475 39.064 38.460 0.215 0.000 1.120 142 Y HN 0.240 nan 8.280 nan 0.000 0.491 143 L N 8.498 129.481 121.223 -0.400 0.000 2.385 143 L HA 0.212 4.551 4.340 -0.002 0.000 0.285 143 L C 1.167 177.699 176.870 -0.564 0.000 1.125 143 L CA 0.302 54.906 54.840 -0.394 0.000 0.890 143 L CB 0.224 42.121 42.059 -0.270 0.000 1.251 143 L HN 0.776 nan 8.230 nan 0.000 0.445 144 I N 1.782 122.094 120.570 -0.431 0.000 2.202 144 I HA -0.143 4.026 4.170 -0.002 0.000 0.242 144 I C 0.937 176.979 176.117 -0.125 0.000 1.091 144 I CA 1.346 62.480 61.300 -0.275 0.000 1.368 144 I CB 0.052 38.036 38.000 -0.026 0.000 1.058 144 I HN 0.714 nan 8.210 nan 0.000 0.410 145 N N -1.430 117.231 118.700 -0.065 0.000 3.229 145 N HA 0.290 5.029 4.740 -0.002 0.000 0.315 145 N C 0.235 175.689 175.510 -0.093 0.000 1.520 145 N CA -0.796 52.228 53.050 -0.042 0.000 0.769 145 N CB 1.180 39.697 38.487 0.050 0.000 1.766 145 N HN -0.148 nan 8.380 nan 0.000 0.618 146 R N 0.186 120.626 120.500 -0.100 0.000 2.323 146 R HA 0.025 4.364 4.340 -0.002 0.000 0.198 146 R C -0.296 175.923 176.300 -0.135 0.000 0.988 146 R CA 1.196 57.217 56.100 -0.132 0.000 1.041 146 R CB 0.096 30.265 30.300 -0.219 0.000 0.926 146 R HN 0.501 nan 8.270 nan 0.000 0.476 147 D N -1.730 118.535 120.400 -0.225 0.000 2.514 147 D HA 0.041 4.680 4.640 -0.002 0.000 0.249 147 D C -0.305 175.501 176.300 -0.823 0.000 1.036 147 D CA 0.644 54.285 54.000 -0.599 0.000 0.911 147 D CB 0.194 40.696 40.800 -0.496 0.000 1.145 147 D HN 0.021 nan 8.370 nan 0.000 0.495 148 W N 1.319 122.472 121.300 -0.246 0.000 2.820 148 W HA 0.620 5.280 4.660 -0.001 0.000 0.350 148 W C -0.378 176.057 176.519 -0.139 0.000 1.116 148 W CA -0.841 56.417 57.345 -0.145 0.000 1.146 148 W CB 1.489 30.933 29.460 -0.027 0.000 1.433 148 W HN -0.283 nan 8.180 nan 0.000 0.561 149 L N -0.305 121.058 121.223 0.234 0.000 2.775 149 L HA 0.822 5.161 4.340 -0.002 0.000 0.263 149 L C -1.856 175.152 176.870 0.229 0.000 1.017 149 L CA -1.088 53.826 54.840 0.125 0.000 0.891 149 L CB 0.716 42.757 42.059 -0.029 0.000 1.482 149 L HN 0.326 nan 8.230 nan 0.000 0.410 150 V N 1.698 121.765 119.914 0.254 0.000 2.815 150 V HA 0.692 4.811 4.120 -0.002 0.000 0.314 150 V C -0.463 175.809 176.094 0.296 0.000 1.064 150 V CA -0.349 62.115 62.300 0.273 0.000 0.952 150 V CB 2.153 34.135 31.823 0.265 0.000 1.020 150 V HN 1.044 nan 8.190 nan 0.000 0.439 151 N N 2.616 121.501 118.700 0.308 0.000 2.329 151 N HA 0.702 5.441 4.740 -0.002 0.000 0.282 151 N C -1.348 174.392 175.510 0.384 0.000 1.198 151 N CA -0.613 52.646 53.050 0.347 0.000 0.790 151 N CB 2.077 40.779 38.487 0.358 0.000 1.579 151 N HN 0.631 nan 8.380 nan 0.000 0.475 152 M N 1.253 121.068 119.600 0.358 0.000 2.591 152 M HA 0.508 4.987 4.480 -0.002 0.000 0.306 152 M C -1.306 175.127 176.300 0.222 0.000 1.190 152 M CA -0.777 54.731 55.300 0.347 0.000 0.889 152 M CB 2.125 34.917 32.600 0.320 0.000 1.728 152 M HN 0.588 nan 8.290 nan 0.000 0.458 153 S N 1.370 117.170 115.700 0.167 0.000 2.563 153 S HA 0.624 5.093 4.470 -0.002 0.000 0.279 153 S C -1.964 172.715 174.600 0.133 0.000 1.155 153 S CA -0.618 57.659 58.200 0.129 0.000 0.928 153 S CB 1.572 65.009 63.200 0.395 0.000 1.107 153 S HN 0.449 nan 8.310 nan 0.000 0.462 154 V N 4.832 124.738 119.914 -0.013 0.000 2.444 154 V HA 0.632 4.751 4.120 -0.002 0.000 0.294 154 V C -1.229 174.904 176.094 0.064 0.000 1.022 154 V CA -0.405 61.874 62.300 -0.035 0.000 0.850 154 V CB 1.233 33.005 31.823 -0.085 0.000 0.992 154 V HN 0.851 nan 8.190 nan 0.000 0.426 155 W N 3.923 125.167 121.300 -0.092 0.000 2.666 155 W HA 0.658 5.318 4.660 -0.001 0.000 0.334 155 W C -0.755 175.763 176.519 -0.001 0.000 1.051 155 W CA -0.996 56.342 57.345 -0.011 0.000 1.224 155 W CB 1.159 30.595 29.460 -0.041 0.000 1.405 155 W HN 0.506 nan 8.180 nan 0.000 0.513 156 Y N 3.078 123.413 120.300 0.058 0.000 2.393 156 Y HA 0.745 5.294 4.550 -0.002 0.000 0.341 156 Y C -0.593 175.215 175.900 -0.154 0.000 0.988 156 Y CA -1.539 56.383 58.100 -0.297 0.000 1.078 156 Y CB 1.358 39.476 38.460 -0.570 0.000 1.203 156 Y HN 0.374 nan 8.280 nan 0.000 0.453 157 M N 4.620 123.657 119.600 -0.938 0.000 2.324 157 M HA 0.237 4.716 4.480 -0.002 0.000 0.288 157 M C -1.717 174.266 176.300 -0.530 0.000 1.097 157 M CA -0.839 54.167 55.300 -0.490 0.000 0.928 157 M CB 1.977 34.399 32.600 -0.296 0.000 1.648 157 M HN 0.497 nan 8.290 nan 0.000 0.460 158 D N 4.046 124.305 120.400 -0.236 0.000 2.402 158 D HA 0.357 4.996 4.640 -0.002 0.000 0.235 158 D C -0.636 175.597 176.300 -0.111 0.000 1.226 158 D CA 0.452 54.374 54.000 -0.131 0.000 0.918 158 D CB 0.260 41.057 40.800 -0.006 0.000 1.043 158 D HN 0.416 nan 8.370 nan 0.000 0.506 159 I N 2.304 122.785 120.570 -0.148 0.000 2.502 159 I HA 0.195 4.364 4.170 -0.002 0.000 0.276 159 I C -0.368 175.723 176.117 -0.045 0.000 1.057 159 I CA -0.653 60.584 61.300 -0.105 0.000 1.163 159 I CB 1.039 38.929 38.000 -0.183 0.000 1.288 159 I HN -0.045 nan 8.210 nan 0.000 0.479 160 D N 3.473 123.872 120.400 -0.001 0.000 2.217 160 D HA 0.593 5.232 4.640 -0.002 0.000 0.243 160 D C -0.040 176.278 176.300 0.030 0.000 1.054 160 D CA 0.049 54.055 54.000 0.010 0.000 0.838 160 D CB 2.300 43.112 40.800 0.019 0.000 1.162 160 D HN 0.324 nan 8.370 nan 0.000 0.472 161 T N -0.063 114.489 114.554 -0.003 0.000 2.647 161 T HA 0.763 5.112 4.350 -0.002 0.000 0.295 161 T C -1.545 173.134 174.700 -0.036 0.000 1.126 161 T CA -0.536 61.554 62.100 -0.017 0.000 1.040 161 T CB 1.332 70.138 68.868 -0.104 0.000 1.472 161 T HN 0.371 nan 8.240 nan 0.000 0.500 162 T N 0.011 114.544 114.554 -0.035 0.000 2.991 162 T HA 0.789 5.138 4.350 -0.002 0.000 0.303 162 T C -0.537 174.164 174.700 0.002 0.000 1.015 162 T CA -0.668 61.432 62.100 -0.000 0.000 1.007 162 T CB 1.277 70.173 68.868 0.047 0.000 1.034 162 T HN 0.859 nan 8.240 nan 0.000 0.446 163 A N 3.655 126.494 122.820 0.031 0.000 2.331 163 A HA 0.710 5.029 4.320 -0.002 0.000 0.283 163 A C -0.065 177.621 177.584 0.170 0.000 1.142 163 A CA -0.828 51.260 52.037 0.085 0.000 0.812 163 A CB 0.235 19.314 19.000 0.131 0.000 1.074 163 A HN 0.827 nan 8.150 nan 0.000 0.497 164 N N 1.241 120.030 118.700 0.148 0.000 2.314 164 N HA 0.661 5.400 4.740 -0.002 0.000 0.294 164 N C -1.259 174.342 175.510 0.151 0.000 1.029 164 N CA 0.029 53.074 53.050 -0.007 0.000 0.845 164 N CB 1.854 40.331 38.487 -0.018 0.000 1.321 164 N HN 0.738 nan 8.380 nan 0.000 0.481 165 Y N -1.518 118.757 120.300 -0.041 0.000 2.774 165 Y HA 0.464 5.014 4.550 -0.001 0.000 0.346 165 Y C -1.593 174.308 175.900 0.002 0.000 1.222 165 Y CA -1.223 56.931 58.100 0.091 0.000 1.088 165 Y CB 1.025 39.698 38.460 0.355 0.000 1.354 165 Y HN 0.099 nan 8.280 nan 0.000 0.455 166 K N 1.814 122.282 120.400 0.114 0.000 2.203 166 K HA 0.607 4.926 4.320 -0.002 0.000 0.251 166 K C -1.551 175.097 176.600 0.080 0.000 0.944 166 K CA -0.946 55.326 56.287 -0.026 0.000 0.829 166 K CB 2.494 34.989 32.500 -0.007 0.000 1.125 166 K HN 0.748 nan 8.250 nan 0.000 0.430 167 L N 2.792 124.019 121.223 0.007 0.000 2.335 167 L HA 0.210 4.549 4.340 -0.002 0.000 0.268 167 L C 0.749 177.606 176.870 -0.021 0.000 1.037 167 L CA 0.385 55.238 54.840 0.023 0.000 0.895 167 L CB 0.198 42.290 42.059 0.055 0.000 1.266 167 L HN 1.078 nan 8.230 nan 0.000 0.439 168 G N 2.849 111.630 108.800 -0.032 0.000 2.542 168 G HA2 -0.412 3.547 3.960 -0.002 0.000 0.251 168 G HA3 -0.412 3.547 3.960 -0.002 0.000 0.251 168 G C 0.664 175.550 174.900 -0.022 0.000 1.016 168 G CA 0.854 45.936 45.100 -0.029 0.000 0.646 168 G HN 0.804 nan 8.290 nan 0.000 0.553 169 G N -1.548 107.236 108.800 -0.026 0.000 2.478 169 G HA2 0.636 4.595 3.960 -0.002 0.000 0.211 169 G HA3 0.636 4.595 3.960 -0.002 0.000 0.211 169 G C 0.841 175.718 174.900 -0.039 0.000 1.726 169 G CA 1.790 46.873 45.100 -0.028 0.000 0.725 169 G HN 1.690 nan 8.290 nan 0.000 0.654 170 A N -1.288 121.492 122.820 -0.067 0.000 2.431 170 A HA 0.329 4.648 4.320 -0.002 0.000 0.221 170 A C 0.525 177.997 177.584 -0.186 0.000 1.291 170 A CA -0.001 51.976 52.037 -0.101 0.000 1.135 170 A CB -0.138 18.827 19.000 -0.059 0.000 1.095 170 A HN 0.205 nan 8.150 nan 0.000 0.461 171 Q N 1.960 121.639 119.800 -0.201 0.000 2.546 171 Q HA -0.021 4.318 4.340 -0.002 0.000 0.237 171 Q C 0.275 175.883 176.000 -0.654 0.000 1.333 171 Q CA 0.540 56.175 55.803 -0.279 0.000 0.877 171 Q CB -0.084 28.553 28.738 -0.168 0.000 1.629 171 Q HN 0.785 nan 8.270 nan 0.000 0.549 172 Q N 1.988 121.378 119.800 -0.684 0.000 2.225 172 Q HA 0.146 4.485 4.340 -0.002 0.000 0.259 172 Q C -0.836 174.407 176.000 -1.261 0.000 0.872 172 Q CA -0.174 55.007 55.803 -1.037 0.000 1.042 172 Q CB 0.503 28.773 28.738 -0.781 0.000 1.142 172 Q HN 0.367 nan 8.270 nan 0.000 0.463 173 H N 0.832 119.721 119.070 -0.301 0.000 3.181 173 H HA 0.432 4.987 4.556 -0.002 0.000 0.331 173 H C -1.420 173.874 175.328 -0.058 0.000 0.988 173 H CA -0.509 55.465 56.048 -0.123 0.000 1.449 173 H CB 1.443 31.153 29.762 -0.086 0.000 1.749 173 H HN 0.219 nan 8.280 nan 0.000 0.501 174 D N 1.057 121.514 120.400 0.096 0.000 2.661 174 D HA 0.237 4.876 4.640 -0.002 0.000 0.228 174 D C -0.305 175.998 176.300 0.004 0.000 1.183 174 D CA -0.533 53.492 54.000 0.041 0.000 0.844 174 D CB 2.410 43.235 40.800 0.042 0.000 1.555 174 D HN 0.197 nan 8.370 nan 0.000 0.453 175 S N 0.499 116.171 115.700 -0.048 0.000 2.452 175 S HA 0.433 4.902 4.470 -0.002 0.000 0.284 175 S C 0.003 174.549 174.600 -0.091 0.000 1.171 175 S CA -0.633 57.536 58.200 -0.051 0.000 1.064 175 S CB 0.912 64.089 63.200 -0.039 0.000 0.967 175 S HN 0.160 nan 8.310 nan 0.000 0.484 176 V N 5.118 124.995 119.914 -0.063 0.000 2.435 176 V HA 0.476 4.595 4.120 -0.002 0.000 0.290 176 V C 0.079 176.164 176.094 -0.016 0.000 1.030 176 V CA -0.688 61.598 62.300 -0.025 0.000 0.881 176 V CB 1.396 33.208 31.823 -0.020 0.000 0.983 176 V HN 0.717 nan 8.190 nan 0.000 0.445 177 R N 3.856 124.368 120.500 0.020 0.000 2.371 177 R HA 0.457 4.796 4.340 -0.002 0.000 0.312 177 R C -0.146 176.152 176.300 -0.002 0.000 0.980 177 R CA -0.574 55.528 56.100 0.003 0.000 0.867 177 R CB 1.454 31.761 30.300 0.011 0.000 1.163 177 R HN 0.558 nan 8.270 nan 0.000 0.492 178 L N 0.948 122.138 121.223 -0.054 0.000 2.145 178 L HA 0.032 4.371 4.340 -0.002 0.000 0.201 178 L C 0.202 176.990 176.870 -0.137 0.000 1.075 178 L CA 0.829 55.605 54.840 -0.106 0.000 0.773 178 L CB -0.020 41.935 42.059 -0.173 0.000 0.936 178 L HN 0.589 nan 8.230 nan 0.000 0.451 179 D N 0.026 120.311 120.400 -0.191 0.000 2.779 179 D HA -0.148 4.491 4.640 -0.002 0.000 0.223 179 D C -2.194 173.849 176.300 -0.428 0.000 1.227 179 D CA 0.465 54.273 54.000 -0.320 0.000 0.653 179 D CB -1.039 39.684 40.800 -0.128 0.000 0.973 179 D HN 0.260 nan 8.370 nan 0.000 0.402 180 P HA 0.279 nan 4.420 nan 0.000 0.279 180 P C -0.227 176.827 177.300 -0.409 0.000 1.252 180 P CA -0.603 62.321 63.100 -0.293 0.000 0.811 180 P CB 0.761 32.331 31.700 -0.216 0.000 1.035 181 W N 0.515 121.770 121.300 -0.074 0.000 2.496 181 W HA 0.466 5.125 4.660 -0.002 0.000 0.327 181 W C -0.565 175.855 176.519 -0.165 0.000 1.086 181 W CA -0.345 56.944 57.345 -0.092 0.000 1.222 181 W CB 1.508 30.959 29.460 -0.014 0.000 1.304 181 W HN 0.006 nan 8.180 nan 0.000 0.547 182 V N 3.658 123.552 119.914 -0.033 0.000 2.495 182 V HA 0.443 4.562 4.120 -0.002 0.000 0.298 182 V C -0.879 175.121 176.094 -0.157 0.000 1.031 182 V CA -1.100 61.163 62.300 -0.063 0.000 0.871 182 V CB 0.970 32.670 31.823 -0.205 0.000 0.988 182 V HN 0.237 nan 8.190 nan 0.000 0.432 183 F N 4.672 124.659 119.950 0.063 0.000 2.426 183 F HA 0.695 5.221 4.527 -0.001 0.000 0.348 183 F C 0.101 175.795 175.800 -0.177 0.000 1.124 183 F CA -0.425 57.546 58.000 -0.049 0.000 1.008 183 F CB 1.728 40.649 39.000 -0.131 0.000 1.139 183 F HN 0.357 nan 8.300 nan 0.000 0.452 184 M N 5.044 124.620 119.600 -0.041 0.000 2.321 184 M HA 0.596 5.075 4.480 -0.002 0.000 0.315 184 M C -1.998 174.232 176.300 -0.117 0.000 1.052 184 M CA -0.289 54.987 55.300 -0.040 0.000 0.936 184 M CB 1.601 34.303 32.600 0.171 0.000 1.639 184 M HN 0.543 nan 8.290 nan 0.000 0.433 185 F N 2.896 122.978 119.950 0.219 0.000 2.518 185 F HA 0.687 5.213 4.527 -0.002 0.000 0.323 185 F C 0.006 175.907 175.800 0.167 0.000 1.129 185 F CA -0.550 57.562 58.000 0.186 0.000 0.920 185 F CB 2.240 41.329 39.000 0.148 0.000 1.160 185 F HN 0.722 nan 8.300 nan 0.000 0.440 186 S N 2.053 117.977 115.700 0.372 0.000 2.672 186 S HA 0.924 5.393 4.470 -0.002 0.000 0.271 186 S C -1.499 173.252 174.600 0.253 0.000 1.171 186 S CA -0.935 57.427 58.200 0.270 0.000 0.817 186 S CB 1.625 64.967 63.200 0.236 0.000 1.150 186 S HN 0.902 nan 8.310 nan 0.000 0.478 187 A N -0.367 122.594 122.820 0.236 0.000 2.374 187 A HA 0.977 5.296 4.320 -0.002 0.000 0.317 187 A C 0.090 177.844 177.584 0.284 0.000 1.094 187 A CA -0.436 51.765 52.037 0.274 0.000 0.765 187 A CB 1.284 20.452 19.000 0.280 0.000 1.268 187 A HN 1.812 nan 8.150 nan 0.000 0.438 188 G N -0.669 108.311 108.800 0.300 0.000 2.612 188 G HA2 0.554 4.514 3.960 -0.002 0.000 0.298 188 G HA3 0.554 4.514 3.960 -0.002 0.000 0.298 188 G C -1.884 173.077 174.900 0.101 0.000 1.336 188 G CA -0.369 44.857 45.100 0.211 0.000 0.953 188 G HN 0.687 nan 8.290 nan 0.000 0.482 189 Y N 0.815 120.967 120.300 -0.247 0.000 2.468 189 Y HA 0.661 5.210 4.550 -0.002 0.000 0.342 189 Y C 0.415 175.931 175.900 -0.640 0.000 1.021 189 Y CA -1.016 56.673 58.100 -0.685 0.000 1.079 189 Y CB 1.588 39.521 38.460 -0.879 0.000 1.226 189 Y HN 0.402 nan 8.280 nan 0.000 0.460 190 R N 4.689 124.481 120.500 -1.180 0.000 2.532 190 R HA 0.485 4.824 4.340 -0.002 0.000 0.295 190 R C -1.915 173.807 176.300 -0.964 0.000 0.968 190 R CA -0.791 54.812 56.100 -0.828 0.000 0.916 190 R CB 1.471 31.385 30.300 -0.643 0.000 1.124 190 R HN 0.538 nan 8.270 nan 0.000 0.463 191 F N 1.450 121.252 119.950 -0.246 0.000 2.499 191 F HA 0.349 4.875 4.527 -0.002 0.000 0.333 191 F C 0.311 176.026 175.800 -0.142 0.000 1.138 191 F CA -0.859 57.115 58.000 -0.044 0.000 0.945 191 F CB 1.227 40.351 39.000 0.207 0.000 1.181 191 F HN 0.469 nan 8.300 nan 0.000 0.435 192 H N 0.000 119.167 119.070 0.162 0.000 2.539 192 H HA 0.000 4.555 4.556 -0.002 0.000 0.296 192 H CA 0.000 56.109 56.048 0.101 0.000 1.023 192 H CB 0.000 29.767 29.762 0.008 0.000 1.292 192 H HN 0.000 nan 8.280 nan 0.000 0.496