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 3fbb_1_A DATA FIRST_RESID -1 DATA SEQUENCE AGLQRTLVLI KPDAFERSLV AEIMGRIEKK NFKIVSMKFW SKAPRNLIEQ DATA SEQUENCE HYKEHSEQSY FNDLCDFMVS GPIISIVYEG TDAISKIRRL QGNILTPGTI DATA SEQUENCE RGDLANDIGE NLIHASDSED SAVDEISIWF PET VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f -1 A HA 0.000 nan 4.320 nan 0.000 0.244 -1 A C 0.000 177.598 177.584 0.023 0.000 1.274 -1 A CA 0.000 52.047 52.037 0.018 0.000 0.836 -1 A CB 0.000 19.010 19.000 0.017 0.000 0.831 0 G N -0.061 108.757 108.800 0.029 0.000 3.936 0 G HA2 0.498 4.455 3.960 -0.004 0.000 0.296 0 G HA3 0.498 4.455 3.960 -0.004 0.000 0.296 0 G C -0.230 174.701 174.900 0.053 0.000 1.121 0 G CA -0.009 45.114 45.100 0.038 0.000 0.899 0 G HN 0.525 nan 8.290 nan 0.000 0.542 1 L N 1.306 122.559 121.223 0.050 0.000 2.500 1 L HA 0.291 4.629 4.340 -0.004 0.000 0.272 1 L C 0.296 177.208 176.870 0.069 0.000 1.149 1 L CA 0.604 55.482 54.840 0.064 0.000 0.897 1 L CB 0.547 42.635 42.059 0.050 0.000 1.178 1 L HN 0.277 nan 8.230 nan 0.000 0.473 2 Q N 4.281 124.136 119.800 0.093 0.000 2.552 2 Q HA 0.649 4.986 4.340 -0.004 0.000 0.289 2 Q C -0.918 175.134 176.000 0.086 0.000 1.097 2 Q CA -1.097 54.753 55.803 0.078 0.000 0.812 2 Q CB 2.305 31.084 28.738 0.069 0.000 1.460 2 Q HN 0.498 nan 8.270 nan 0.000 0.452 3 R N -0.155 120.384 120.500 0.066 0.000 2.670 3 R HA 0.651 4.989 4.340 -0.004 0.000 0.289 3 R C -1.014 175.321 176.300 0.059 0.000 0.965 3 R CA -0.375 55.763 56.100 0.064 0.000 0.899 3 R CB 2.350 32.677 30.300 0.045 0.000 1.173 3 R HN 0.497 nan 8.270 nan 0.000 0.456 4 T N 1.496 116.090 114.554 0.066 0.000 2.883 4 T HA 0.513 4.861 4.350 -0.004 0.000 0.296 4 T C -1.701 173.071 174.700 0.120 0.000 1.117 4 T CA -0.684 61.460 62.100 0.073 0.000 1.006 4 T CB 1.368 70.245 68.868 0.014 0.000 1.191 4 T HN 0.392 nan 8.240 nan 0.000 0.508 5 L N 3.486 124.806 121.223 0.163 0.000 2.296 5 L HA 0.845 5.182 4.340 -0.004 0.000 0.286 5 L C -1.285 175.726 176.870 0.236 0.000 1.023 5 L CA -0.467 54.504 54.840 0.218 0.000 0.812 5 L CB 1.236 43.477 42.059 0.304 0.000 1.223 5 L HN 0.435 nan 8.230 nan 0.000 0.421 6 V N 6.282 126.316 119.914 0.201 0.000 2.459 6 V HA 0.454 4.571 4.120 -0.004 0.000 0.295 6 V C -0.110 176.020 176.094 0.060 0.000 1.029 6 V CA -0.528 61.884 62.300 0.187 0.000 0.874 6 V CB 1.801 33.790 31.823 0.278 0.000 0.985 6 V HN 0.615 nan 8.190 nan 0.000 0.438 7 L N 5.351 126.594 121.223 0.032 0.000 2.317 7 L HA 0.576 4.913 4.340 -0.004 0.000 0.281 7 L C -0.701 176.165 176.870 -0.007 0.000 1.024 7 L CA -0.734 54.020 54.840 -0.143 0.000 0.810 7 L CB 1.765 43.608 42.059 -0.360 0.000 1.240 7 L HN 0.377 nan 8.230 nan 0.000 0.427 8 I N 3.120 123.695 120.570 0.008 0.000 2.312 8 I HA 0.272 4.440 4.170 -0.004 0.000 0.291 8 I C 0.379 176.558 176.117 0.103 0.000 1.031 8 I CA -0.417 60.913 61.300 0.050 0.000 1.293 8 I CB 0.891 38.901 38.000 0.016 0.000 1.403 8 I HN 0.585 nan 8.210 nan 0.000 0.484 9 K N 7.391 127.849 120.400 0.096 0.000 2.107 9 K HA 0.284 4.601 4.320 -0.004 0.000 0.251 9 K C -1.542 175.145 176.600 0.144 0.000 1.012 9 K CA -1.341 54.997 56.287 0.084 0.000 0.920 9 K CB 0.523 33.135 32.500 0.186 0.000 1.033 9 K HN 0.193 nan 8.250 nan 0.000 0.478 10 P HA -0.209 nan 4.420 nan 0.000 0.218 10 P C 0.478 177.894 177.300 0.194 0.000 1.148 10 P CA 1.316 64.422 63.100 0.010 0.000 0.822 10 P CB 0.057 31.526 31.700 -0.385 0.000 0.784 11 D N -0.239 120.333 120.400 0.286 0.000 2.263 11 D HA -0.130 4.507 4.640 -0.004 0.000 0.208 11 D C 1.699 178.107 176.300 0.180 0.000 0.971 11 D CA 1.360 55.540 54.000 0.300 0.000 0.867 11 D CB -0.990 40.022 40.800 0.353 0.000 0.929 11 D HN 0.126 nan 8.370 nan 0.000 0.492 12 A N 0.035 122.938 122.820 0.137 0.000 1.930 12 A HA -0.006 4.312 4.320 -0.004 0.000 0.217 12 A C 2.004 179.548 177.584 -0.066 0.000 1.175 12 A CA 0.753 52.781 52.037 -0.015 0.000 0.627 12 A CB -0.941 17.977 19.000 -0.137 0.000 0.815 12 A HN 0.199 nan 8.150 nan 0.000 0.443 13 F N -0.179 119.809 119.950 0.062 0.000 2.163 13 F HA -0.044 4.488 4.527 0.008 0.000 0.297 13 F C 2.352 178.187 175.800 0.057 0.000 1.094 13 F CA 1.453 59.493 58.000 0.067 0.000 1.290 13 F CB -0.297 38.752 39.000 0.082 0.000 1.017 13 F HN 0.305 nan 8.300 nan 0.000 0.483 14 E N 0.956 121.309 120.200 0.254 0.000 2.110 14 E HA -0.179 4.168 4.350 -0.004 0.000 0.193 14 E C 1.812 178.478 176.600 0.110 0.000 0.988 14 E CA 1.495 57.992 56.400 0.161 0.000 0.804 14 E CB -0.138 29.652 29.700 0.150 0.000 0.745 14 E HN 0.258 nan 8.360 nan 0.000 0.458 15 R N -0.599 119.955 120.500 0.090 0.000 2.334 15 R HA 0.246 4.584 4.340 -0.004 0.000 0.216 15 R C -0.019 176.299 176.300 0.030 0.000 0.905 15 R CA 0.639 56.771 56.100 0.053 0.000 1.064 15 R CB 0.333 30.659 30.300 0.043 0.000 1.046 15 R HN -0.024 nan 8.270 nan 0.000 0.508 16 S N 0.491 116.209 115.700 0.030 0.000 3.698 16 S HA -0.124 4.344 4.470 -0.004 0.000 0.338 16 S C 0.382 174.962 174.600 -0.033 0.000 1.089 16 S CA 0.374 58.576 58.200 0.002 0.000 0.991 16 S CB -1.269 61.941 63.200 0.018 0.000 0.909 16 S HN 0.377 nan 8.310 nan 0.000 0.485 17 L N -0.272 120.914 121.223 -0.062 0.000 2.700 17 L HA 0.168 4.505 4.340 -0.004 0.000 0.234 17 L C 1.849 178.651 176.870 -0.113 0.000 1.156 17 L CA -0.058 54.742 54.840 -0.066 0.000 0.946 17 L CB 0.183 42.217 42.059 -0.041 0.000 1.216 17 L HN 0.307 nan 8.230 nan 0.000 0.493 18 V N 0.527 120.328 119.914 -0.189 0.000 2.261 18 V HA -0.310 3.807 4.120 -0.004 0.000 0.246 18 V C 2.715 178.737 176.094 -0.119 0.000 1.047 18 V CA 2.193 64.340 62.300 -0.254 0.000 1.015 18 V CB -0.662 30.912 31.823 -0.414 0.000 0.642 18 V HN 0.562 nan 8.190 nan 0.000 0.446 19 A N -0.063 122.711 122.820 -0.078 0.000 1.930 19 A HA -0.232 4.085 4.320 -0.004 0.000 0.217 19 A C 2.179 179.750 177.584 -0.022 0.000 1.175 19 A CA 1.917 53.934 52.037 -0.034 0.000 0.627 19 A CB -0.505 18.481 19.000 -0.023 0.000 0.815 19 A HN 0.596 nan 8.150 nan 0.000 0.443 20 E N 0.478 120.659 120.200 -0.031 0.000 2.058 20 E HA -0.172 4.176 4.350 -0.004 0.000 0.194 20 E C 1.622 178.210 176.600 -0.020 0.000 0.997 20 E CA 1.764 58.151 56.400 -0.022 0.000 0.801 20 E CB -0.416 29.270 29.700 -0.024 0.000 0.746 20 E HN 0.635 nan 8.360 nan 0.000 0.450 21 I N -0.249 120.303 120.570 -0.029 0.000 2.233 21 I HA -0.225 3.943 4.170 -0.004 0.000 0.243 21 I C 2.512 178.626 176.117 -0.005 0.000 1.093 21 I CA 1.133 62.419 61.300 -0.022 0.000 1.380 21 I CB -0.220 37.762 38.000 -0.030 0.000 1.067 21 I HN 0.183 nan 8.210 nan 0.000 0.413 22 M N 0.138 119.748 119.600 0.016 0.000 2.229 22 M HA -0.099 4.378 4.480 -0.004 0.000 0.264 22 M C 2.311 178.642 176.300 0.051 0.000 1.063 22 M CA 1.821 57.164 55.300 0.073 0.000 1.114 22 M CB -0.722 31.939 32.600 0.102 0.000 1.387 22 M HN 0.366 nan 8.290 nan 0.000 0.420 23 G N 0.049 108.864 108.800 0.025 0.000 2.408 23 G HA2 -0.180 3.777 3.960 -0.004 0.000 0.217 23 G HA3 -0.180 3.777 3.960 -0.004 0.000 0.217 23 G C 1.640 176.546 174.900 0.009 0.000 1.150 23 G CA 0.475 45.587 45.100 0.020 0.000 0.776 23 G HN 0.371 nan 8.290 nan 0.000 0.542 24 R N -0.345 120.153 120.500 -0.004 0.000 2.115 24 R HA 0.118 4.456 4.340 -0.004 0.000 0.230 24 R C 2.442 178.734 176.300 -0.014 0.000 1.111 24 R CA 0.818 56.912 56.100 -0.010 0.000 0.976 24 R CB -0.226 30.062 30.300 -0.019 0.000 0.870 24 R HN 0.393 nan 8.270 nan 0.000 0.445 25 I N -0.048 120.492 120.570 -0.049 0.000 2.406 25 I HA -0.172 3.995 4.170 -0.004 0.000 0.249 25 I C 2.409 178.527 176.117 0.002 0.000 1.122 25 I CA 0.906 62.139 61.300 -0.112 0.000 1.431 25 I CB -0.194 37.553 38.000 -0.421 0.000 1.087 25 I HN 0.235 nan 8.210 nan 0.000 0.424 26 E N 1.438 121.655 120.200 0.029 0.000 2.077 26 E HA -0.229 4.118 4.350 -0.004 0.000 0.193 26 E C 1.979 178.598 176.600 0.031 0.000 0.989 26 E CA 1.117 57.558 56.400 0.069 0.000 0.800 26 E CB 0.228 29.973 29.700 0.076 0.000 0.746 26 E HN 0.200 nan 8.360 nan 0.000 0.452 27 K N 0.611 121.021 120.400 0.017 0.000 2.283 27 K HA -0.116 4.201 4.320 -0.004 0.000 0.202 27 K C 1.751 178.340 176.600 -0.018 0.000 1.048 27 K CA 0.742 57.028 56.287 -0.002 0.000 0.948 27 K CB -0.098 32.402 32.500 -0.000 0.000 0.742 27 K HN 0.072 nan 8.250 nan 0.000 0.458 28 K N 0.926 121.328 120.400 0.003 0.000 2.458 28 K HA 0.011 4.328 4.320 -0.004 0.000 0.194 28 K C -0.191 176.260 176.600 -0.249 0.000 1.024 28 K CA 0.052 56.319 56.287 -0.033 0.000 1.108 28 K CB -0.131 32.444 32.500 0.124 0.000 0.846 28 K HN 0.191 nan 8.250 nan 0.000 0.518 29 N N -0.415 118.168 118.700 -0.195 0.000 2.862 29 N HA -0.168 4.569 4.740 -0.004 0.000 0.248 29 N C -1.231 174.019 175.510 -0.433 0.000 1.116 29 N CA -0.110 52.776 53.050 -0.273 0.000 0.727 29 N CB -0.917 37.397 38.487 -0.289 0.000 1.083 29 N HN 0.019 nan 8.380 nan 0.000 0.555 30 F N 1.083 121.021 119.950 -0.020 0.000 2.397 30 F HA 0.461 4.983 4.527 -0.008 0.000 0.331 30 F C 0.800 176.680 175.800 0.133 0.000 1.090 30 F CA -0.291 57.722 58.000 0.021 0.000 1.065 30 F CB 0.968 39.912 39.000 -0.094 0.000 1.184 30 F HN -0.250 nan 8.300 nan 0.000 0.499 31 K N 3.673 124.294 120.400 0.369 0.000 2.182 31 K HA 0.463 4.780 4.320 -0.004 0.000 0.262 31 K C -0.495 176.262 176.600 0.262 0.000 0.957 31 K CA -0.559 55.886 56.287 0.263 0.000 0.842 31 K CB 2.133 34.711 32.500 0.131 0.000 1.099 31 K HN 0.567 nan 8.250 nan 0.000 0.438 32 I N 2.096 122.738 120.570 0.119 0.000 2.618 32 I HA -0.103 4.065 4.170 -0.004 0.000 0.284 32 I C 1.323 177.386 176.117 -0.090 0.000 1.146 32 I CA 0.044 61.268 61.300 -0.128 0.000 1.425 32 I CB 0.498 38.416 38.000 -0.136 0.000 1.383 32 I HN 0.298 nan 8.210 nan 0.000 0.562 33 V N 4.331 124.150 119.914 -0.159 0.000 3.151 33 V HA 0.122 4.240 4.120 -0.004 0.000 0.241 33 V C 0.352 176.330 176.094 -0.193 0.000 1.173 33 V CA 0.826 63.049 62.300 -0.128 0.000 1.154 33 V CB 0.867 32.633 31.823 -0.094 0.000 0.898 33 V HN 0.851 nan 8.190 nan 0.000 0.473 34 S N -0.077 115.433 115.700 -0.316 0.000 2.579 34 S HA 0.780 5.247 4.470 -0.004 0.000 0.272 34 S C -0.829 173.617 174.600 -0.256 0.000 1.141 34 S CA -0.435 57.551 58.200 -0.357 0.000 0.843 34 S CB 2.706 65.455 63.200 -0.752 0.000 1.122 34 S HN 0.219 nan 8.310 nan 0.000 0.468 35 M N 1.541 121.181 119.600 0.066 0.000 2.365 35 M HA 0.520 4.998 4.480 -0.004 0.000 0.287 35 M C -2.457 174.035 176.300 0.320 0.000 1.154 35 M CA -0.254 55.185 55.300 0.232 0.000 0.941 35 M CB 1.873 34.508 32.600 0.059 0.000 1.704 35 M HN 0.715 nan 8.290 nan 0.000 0.479 36 K N 3.011 123.583 120.400 0.286 0.000 2.422 36 K HA 0.515 4.833 4.320 -0.004 0.000 0.251 36 K C -1.885 174.697 176.600 -0.030 0.000 0.933 36 K CA -0.604 55.674 56.287 -0.016 0.000 0.798 36 K CB 2.759 35.065 32.500 -0.324 0.000 1.238 36 K HN 0.570 nan 8.250 nan 0.000 0.428 37 F N 2.444 122.239 119.950 -0.258 0.000 2.415 37 F HA 0.446 4.970 4.527 -0.005 0.000 0.348 37 F C -1.420 174.175 175.800 -0.343 0.000 1.119 37 F CA -0.659 57.250 58.000 -0.152 0.000 1.069 37 F CB 0.655 39.615 39.000 -0.066 0.000 1.124 37 F HN 0.450 nan 8.300 nan 0.000 0.472 38 W N 5.566 126.367 121.300 -0.832 0.000 2.362 38 W HA 0.341 4.997 4.660 -0.007 0.000 0.316 38 W C 1.093 176.974 176.519 -1.063 0.000 1.024 38 W CA -0.602 56.326 57.345 -0.694 0.000 1.270 38 W CB 1.448 30.692 29.460 -0.360 0.000 1.273 38 W HN 0.643 nan 8.180 nan 0.000 0.424 39 S N 1.197 116.498 115.700 -0.665 0.000 2.382 39 S HA -0.127 4.341 4.470 -0.004 0.000 0.228 39 S C 0.590 175.024 174.600 -0.277 0.000 1.027 39 S CA 0.922 58.848 58.200 -0.457 0.000 0.991 39 S CB 0.138 63.275 63.200 -0.106 0.000 0.823 39 S HN 0.480 nan 8.310 nan 0.000 0.469 40 K N 0.509 120.823 120.400 -0.144 0.000 2.553 40 K HA 0.603 4.920 4.320 -0.004 0.000 0.250 40 K C -1.575 175.012 176.600 -0.021 0.000 0.953 40 K CA -0.531 55.694 56.287 -0.104 0.000 0.800 40 K CB 1.967 34.422 32.500 -0.075 0.000 1.243 40 K HN 0.216 nan 8.250 nan 0.000 0.435 41 A N 4.618 127.376 122.820 -0.104 0.000 2.327 41 A HA 0.498 4.816 4.320 -0.004 0.000 0.283 41 A C -2.414 175.062 177.584 -0.180 0.000 1.127 41 A CA -1.464 50.453 52.037 -0.200 0.000 0.810 41 A CB 0.028 18.816 19.000 -0.353 0.000 1.066 41 A HN 0.466 nan 8.150 nan 0.000 0.492 42 P HA 0.082 nan 4.420 nan 0.000 0.263 42 P C 0.814 178.004 177.300 -0.184 0.000 1.195 42 P CA -0.057 62.947 63.100 -0.160 0.000 0.762 42 P CB 0.464 32.064 31.700 -0.165 0.000 0.799 43 R N 4.586 125.014 120.500 -0.120 0.000 2.133 43 R HA -0.268 4.070 4.340 -0.004 0.000 0.247 43 R C 1.895 178.132 176.300 -0.105 0.000 1.151 43 R CA 1.849 57.889 56.100 -0.101 0.000 0.971 43 R CB -0.396 29.865 30.300 -0.065 0.000 0.866 43 R HN 0.529 nan 8.270 nan 0.000 0.447 44 N N 0.174 118.805 118.700 -0.115 0.000 2.223 44 N HA -0.177 4.560 4.740 -0.004 0.000 0.185 44 N C 1.544 176.938 175.510 -0.193 0.000 1.016 44 N CA 0.984 53.965 53.050 -0.114 0.000 0.863 44 N CB 0.059 38.484 38.487 -0.103 0.000 0.983 44 N HN 0.162 nan 8.380 nan 0.000 0.429 45 L N 1.531 122.555 121.223 -0.331 0.000 2.046 45 L HA -0.076 4.261 4.340 -0.004 0.000 0.208 45 L C 2.325 178.926 176.870 -0.448 0.000 1.077 45 L CA 0.924 55.406 54.840 -0.597 0.000 0.747 45 L CB -0.814 40.627 42.059 -1.029 0.000 0.896 45 L HN 0.213 nan 8.230 nan 0.000 0.432 46 I N -0.484 119.943 120.570 -0.239 0.000 2.179 46 I HA -0.244 3.923 4.170 -0.004 0.000 0.242 46 I C 2.433 178.601 176.117 0.086 0.000 1.088 46 I CA 1.202 62.487 61.300 -0.026 0.000 1.357 46 I CB -1.184 36.812 38.000 -0.007 0.000 1.051 46 I HN 0.396 nan 8.210 nan 0.000 0.409 47 E N 0.264 120.499 120.200 0.059 0.000 2.077 47 E HA -0.232 4.116 4.350 -0.004 0.000 0.193 47 E C 2.189 178.919 176.600 0.216 0.000 0.989 47 E CA 0.927 57.465 56.400 0.231 0.000 0.800 47 E CB -0.112 29.716 29.700 0.213 0.000 0.746 47 E HN 0.561 nan 8.360 nan 0.000 0.452 48 Q N -0.112 119.714 119.800 0.044 0.000 2.030 48 Q HA -0.239 4.099 4.340 -0.004 0.000 0.204 48 Q C 2.180 178.184 176.000 0.007 0.000 0.986 48 Q CA 1.759 57.556 55.803 -0.010 0.000 0.843 48 Q CB -0.278 28.383 28.738 -0.128 0.000 0.904 48 Q HN 0.386 nan 8.270 nan 0.000 0.420 49 H N -0.835 118.145 119.070 -0.149 0.000 2.353 49 H HA -0.178 4.375 4.556 -0.004 0.000 0.298 49 H C 0.366 175.584 175.328 -0.183 0.000 1.103 49 H CA 1.732 57.653 56.048 -0.212 0.000 1.293 49 H CB 0.032 29.635 29.762 -0.265 0.000 1.372 49 H HN 0.267 nan 8.280 nan 0.000 0.501 50 Y N 0.577 121.028 120.300 0.251 0.000 2.756 50 Y HA 0.104 4.651 4.550 -0.006 0.000 0.300 50 Y C 1.649 177.825 175.900 0.461 0.000 1.113 50 Y CA -0.461 57.850 58.100 0.352 0.000 1.291 50 Y CB 0.312 38.953 38.460 0.302 0.000 1.175 50 Y HN 0.323 nan 8.280 nan 0.000 0.534 51 K N -0.158 120.450 120.400 0.348 0.000 2.147 51 K HA -0.189 4.129 4.320 -0.004 0.000 0.205 51 K C 0.880 177.539 176.600 0.099 0.000 1.049 51 K CA 1.858 58.252 56.287 0.178 0.000 0.936 51 K CB -0.147 32.393 32.500 0.068 0.000 0.722 51 K HN 0.391 nan 8.250 nan 0.000 0.446 52 E N 0.430 120.718 120.200 0.147 0.000 2.401 52 E HA -0.125 4.223 4.350 -0.004 0.000 0.199 52 E C 1.051 177.587 176.600 -0.107 0.000 1.023 52 E CA 0.723 57.118 56.400 -0.009 0.000 0.859 52 E CB -0.057 29.611 29.700 -0.053 0.000 0.780 52 E HN 0.571 nan 8.360 nan 0.000 0.523 53 H N -0.865 118.275 119.070 0.117 0.000 2.594 53 H HA 0.137 4.691 4.556 -0.003 0.000 0.279 53 H C 1.854 177.065 175.328 -0.195 0.000 1.042 53 H CA 0.560 56.661 56.048 0.089 0.000 1.177 53 H CB 0.639 30.610 29.762 0.348 0.000 1.524 53 H HN 0.136 nan 8.280 nan 0.000 0.537 54 S N 0.813 116.258 115.700 -0.425 0.000 2.465 54 S HA -0.153 4.315 4.470 -0.004 0.000 0.241 54 S C 1.275 175.432 174.600 -0.738 0.000 1.000 54 S CA 1.172 58.627 58.200 -1.243 0.000 0.964 54 S CB -0.048 62.656 63.200 -0.827 0.000 0.763 54 S HN 0.266 nan 8.310 nan 0.000 0.512 55 E N 0.773 120.748 120.200 -0.375 0.000 2.569 55 E HA 0.258 4.605 4.350 -0.004 0.000 0.205 55 E C -0.199 176.285 176.600 -0.194 0.000 1.006 55 E CA -0.174 56.083 56.400 -0.239 0.000 0.985 55 E CB 0.312 29.912 29.700 -0.167 0.000 1.060 55 E HN 0.459 nan 8.360 nan 0.000 0.460 56 Q N -0.327 119.316 119.800 -0.261 0.000 2.227 56 Q HA 0.199 4.536 4.340 -0.004 0.000 0.245 56 Q C 1.228 177.054 176.000 -0.290 0.000 0.926 56 Q CA -0.071 55.519 55.803 -0.355 0.000 0.895 56 Q CB 1.485 29.725 28.738 -0.830 0.000 1.230 56 Q HN 0.168 nan 8.270 nan 0.000 0.450 57 S N 0.721 116.316 115.700 -0.174 0.000 2.387 57 S HA -0.237 4.230 4.470 -0.004 0.000 0.230 57 S C 1.608 176.208 174.600 -0.000 0.000 1.035 57 S CA 2.010 60.188 58.200 -0.038 0.000 1.014 57 S CB -0.660 62.566 63.200 0.043 0.000 0.836 57 S HN 0.723 nan 8.310 nan 0.000 0.466 58 Y N -0.666 119.686 120.300 0.086 0.000 2.523 58 Y HA 0.423 4.971 4.550 -0.002 0.000 0.279 58 Y C 1.779 177.715 175.900 0.060 0.000 1.139 58 Y CA -1.106 57.022 58.100 0.046 0.000 1.296 58 Y CB -0.939 37.523 38.460 0.004 0.000 1.045 58 Y HN 0.162 nan 8.280 nan 0.000 0.538 59 F N 2.587 122.391 119.950 -0.243 0.000 2.085 59 F HA -0.342 4.183 4.527 -0.003 0.000 0.299 59 F C 1.918 177.723 175.800 0.008 0.000 1.096 59 F CA 2.387 60.325 58.000 -0.104 0.000 1.227 59 F CB -0.275 38.645 39.000 -0.134 0.000 0.983 59 F HN 0.142 nan 8.300 nan 0.000 0.482 60 N N -0.032 118.682 118.700 0.023 0.000 2.171 60 N HA -0.158 4.579 4.740 -0.004 0.000 0.184 60 N C 1.287 176.758 175.510 -0.065 0.000 1.021 60 N CA 1.430 54.448 53.050 -0.053 0.000 0.854 60 N CB -0.458 38.060 38.487 0.053 0.000 0.994 60 N HN 0.370 nan 8.380 nan 0.000 0.426 61 D N 1.309 121.707 120.400 -0.003 0.000 2.178 61 D HA -0.089 4.549 4.640 -0.004 0.000 0.202 61 D C 2.070 178.381 176.300 0.017 0.000 0.974 61 D CA 0.276 54.285 54.000 0.015 0.000 0.841 61 D CB -0.161 40.657 40.800 0.030 0.000 0.953 61 D HN 0.124 nan 8.370 nan 0.000 0.478 62 L N 0.867 122.077 121.223 -0.021 0.000 1.994 62 L HA -0.145 4.192 4.340 -0.004 0.000 0.208 62 L C 2.218 179.059 176.870 -0.049 0.000 1.071 62 L CA 1.643 56.459 54.840 -0.041 0.000 0.745 62 L CB -0.889 41.081 42.059 -0.147 0.000 0.892 62 L HN 0.036 nan 8.230 nan 0.000 0.431 63 C N 0.022 119.190 119.300 -0.220 0.000 2.413 63 C HA -0.155 4.302 4.460 -0.004 0.000 0.276 63 C C 2.376 177.314 174.990 -0.086 0.000 1.248 63 C CA 0.791 59.693 59.018 -0.194 0.000 1.742 63 C CB -1.208 26.319 27.740 -0.355 0.000 2.017 63 C HN 0.599 nan 8.230 nan 0.000 0.481 64 D N 0.018 120.389 120.400 -0.048 0.000 2.104 64 D HA -0.148 4.489 4.640 -0.004 0.000 0.194 64 D C 1.752 178.074 176.300 0.036 0.000 0.994 64 D CA 1.247 55.244 54.000 -0.004 0.000 0.830 64 D CB -0.581 40.230 40.800 0.020 0.000 0.959 64 D HN 0.578 nan 8.370 nan 0.000 0.452 65 F N 0.756 120.669 119.950 -0.061 0.000 2.102 65 F HA -0.196 4.327 4.527 -0.008 0.000 0.298 65 F C 2.150 177.929 175.800 -0.036 0.000 1.105 65 F CA 1.146 59.121 58.000 -0.043 0.000 1.239 65 F CB -0.070 38.903 39.000 -0.046 0.000 0.991 65 F HN -0.183 nan 8.300 nan 0.000 0.474 66 M N 0.812 120.266 119.600 -0.243 0.000 2.358 66 M HA -0.071 4.407 4.480 -0.004 0.000 0.264 66 M C 1.918 178.053 176.300 -0.276 0.000 1.064 66 M CA 1.293 56.399 55.300 -0.322 0.000 1.093 66 M CB -1.319 31.251 32.600 -0.050 0.000 1.401 66 M HN 0.325 nan 8.290 nan 0.000 0.440 67 V N -2.577 117.218 119.914 -0.198 0.000 3.542 67 V HA 0.157 4.274 4.120 -0.004 0.000 0.296 67 V C 1.721 177.722 176.094 -0.155 0.000 1.364 67 V CA 0.751 62.953 62.300 -0.163 0.000 1.118 67 V CB -0.860 30.896 31.823 -0.111 0.000 0.972 67 V HN 0.419 nan 8.190 nan 0.000 0.430 68 S N -0.244 115.344 115.700 -0.187 0.000 2.562 68 S HA 0.533 5.001 4.470 -0.004 0.000 0.221 68 S C 0.923 175.447 174.600 -0.126 0.000 0.975 68 S CA 0.575 58.704 58.200 -0.119 0.000 0.918 68 S CB 0.041 63.209 63.200 -0.053 0.000 0.772 68 S HN 1.201 nan 8.310 nan 0.000 0.531 69 G N 0.485 109.168 108.800 -0.194 0.000 2.619 69 G HA2 0.579 4.536 3.960 -0.004 0.000 0.305 69 G HA3 0.579 4.536 3.960 -0.004 0.000 0.305 69 G C -3.540 171.182 174.900 -0.296 0.000 1.330 69 G CA -1.288 43.699 45.100 -0.188 0.000 0.789 69 G HN 0.086 nan 8.290 nan 0.000 0.487 70 P HA 0.495 nan 4.420 nan 0.000 0.270 70 P C -0.507 176.422 177.300 -0.619 0.000 1.223 70 P CA -0.062 62.581 63.100 -0.762 0.000 0.785 70 P CB 0.812 31.742 31.700 -1.283 0.000 0.923 71 I N -2.239 118.072 120.570 -0.432 0.000 2.894 71 I HA 0.604 4.772 4.170 -0.004 0.000 0.302 71 I C -1.397 174.795 176.117 0.125 0.000 1.188 71 I CA -0.934 60.350 61.300 -0.026 0.000 1.014 71 I CB 2.007 39.895 38.000 -0.187 0.000 1.242 71 I HN 0.086 nan 8.210 nan 0.000 0.430 72 I N 3.488 124.235 120.570 0.294 0.000 2.433 72 I HA 0.506 4.673 4.170 -0.004 0.000 0.292 72 I C -0.284 175.873 176.117 0.066 0.000 1.001 72 I CA -0.533 60.939 61.300 0.286 0.000 1.119 72 I CB 2.206 40.429 38.000 0.372 0.000 1.289 72 I HN 0.821 nan 8.210 nan 0.000 0.438 73 S N 7.135 122.881 115.700 0.078 0.000 2.475 73 S HA 0.810 5.278 4.470 -0.004 0.000 0.298 73 S C -0.685 174.050 174.600 0.224 0.000 1.119 73 S CA -0.654 57.506 58.200 -0.067 0.000 1.085 73 S CB 1.336 64.361 63.200 -0.292 0.000 1.028 73 S HN 0.457 nan 8.310 nan 0.000 0.489 74 I N 2.195 122.847 120.570 0.137 0.000 2.569 74 I HA 0.342 4.509 4.170 -0.004 0.000 0.290 74 I C -1.018 175.041 176.117 -0.097 0.000 1.088 74 I CA -1.212 60.074 61.300 -0.023 0.000 1.047 74 I CB 2.319 40.153 38.000 -0.277 0.000 1.237 74 I HN 0.387 nan 8.210 nan 0.000 0.421 75 V N 6.201 125.952 119.914 -0.272 0.000 2.406 75 V HA 0.290 4.408 4.120 -0.004 0.000 0.272 75 V C -0.580 175.355 176.094 -0.265 0.000 1.043 75 V CA -0.285 61.879 62.300 -0.226 0.000 0.915 75 V CB 0.461 32.084 31.823 -0.333 0.000 0.988 75 V HN 0.439 nan 8.190 nan 0.000 0.466 76 Y N 2.776 123.059 120.300 -0.028 0.000 2.419 76 Y HA 0.572 5.119 4.550 -0.005 0.000 0.328 76 Y C 0.409 176.324 175.900 0.025 0.000 1.162 76 Y CA -0.453 57.645 58.100 -0.003 0.000 1.174 76 Y CB 1.763 40.193 38.460 -0.049 0.000 1.228 76 Y HN 0.615 nan 8.280 nan 0.000 0.473 77 E N 0.897 121.279 120.200 0.304 0.000 2.293 77 E HA 0.712 5.060 4.350 -0.004 0.000 0.270 77 E C -0.909 175.927 176.600 0.393 0.000 0.879 77 E CA -0.677 55.870 56.400 0.245 0.000 0.756 77 E CB 2.029 31.813 29.700 0.140 0.000 1.208 77 E HN 0.857 nan 8.360 nan 0.000 0.428 78 G N 1.156 110.172 108.800 0.361 0.000 2.316 78 G HA2 0.116 4.073 3.960 -0.004 0.000 0.296 78 G HA3 0.116 4.073 3.960 -0.004 0.000 0.296 78 G C -1.093 173.979 174.900 0.288 0.000 1.399 78 G CA -0.790 44.510 45.100 0.333 0.000 0.833 78 G HN 0.393 nan 8.290 nan 0.000 0.565 79 T N 1.022 115.661 114.554 0.141 0.000 2.829 79 T HA 0.350 4.698 4.350 -0.004 0.000 0.293 79 T C 0.641 175.468 174.700 0.211 0.000 0.970 79 T CA 1.729 63.900 62.100 0.118 0.000 1.168 79 T CB 0.661 69.548 68.868 0.033 0.000 0.911 79 T HN 1.129 nan 8.240 nan 0.000 0.535 80 D N 1.542 122.034 120.400 0.153 0.000 2.772 80 D HA -0.240 4.398 4.640 -0.004 0.000 0.233 80 D C 1.176 177.563 176.300 0.145 0.000 1.143 80 D CA 0.816 54.894 54.000 0.130 0.000 0.700 80 D CB -1.076 39.790 40.800 0.111 0.000 1.076 80 D HN 0.690 nan 8.370 nan 0.000 0.430 81 A N -0.311 122.601 122.820 0.153 0.000 1.940 81 A HA -0.129 4.188 4.320 -0.004 0.000 0.219 81 A C 2.429 179.899 177.584 -0.190 0.000 1.176 81 A CA 1.520 53.522 52.037 -0.059 0.000 0.631 81 A CB -0.395 18.604 19.000 -0.003 0.000 0.814 81 A HN 0.546 nan 8.150 nan 0.000 0.446 82 I N 0.444 120.977 120.570 -0.062 0.000 2.113 82 I HA -0.274 3.894 4.170 -0.004 0.000 0.238 82 I C 2.977 179.052 176.117 -0.070 0.000 1.070 82 I CA 1.849 63.115 61.300 -0.057 0.000 1.332 82 I CB -0.336 37.661 38.000 -0.006 0.000 1.044 82 I HN 0.518 nan 8.210 nan 0.000 0.402 83 S N 0.491 116.171 115.700 -0.034 0.000 2.387 83 S HA -0.086 4.382 4.470 -0.004 0.000 0.226 83 S C 1.987 176.564 174.600 -0.038 0.000 1.026 83 S CA 0.485 58.669 58.200 -0.026 0.000 0.972 83 S CB -0.247 62.954 63.200 0.001 0.000 0.814 83 S HN 0.258 nan 8.310 nan 0.000 0.477 84 K N 1.461 121.845 120.400 -0.027 0.000 2.057 84 K HA 0.121 4.439 4.320 -0.004 0.000 0.207 84 K C 2.076 178.605 176.600 -0.119 0.000 1.049 84 K CA 1.190 57.477 56.287 -0.001 0.000 0.931 84 K CB -0.593 32.023 32.500 0.194 0.000 0.714 84 K HN 0.491 nan 8.250 nan 0.000 0.440 85 I N 0.551 120.943 120.570 -0.297 0.000 2.617 85 I HA -0.159 4.008 4.170 -0.004 0.000 0.256 85 I C 2.610 178.617 176.117 -0.184 0.000 1.167 85 I CA 0.456 61.553 61.300 -0.338 0.000 1.469 85 I CB -0.097 37.602 38.000 -0.502 0.000 1.098 85 I HN 0.100 nan 8.210 nan 0.000 0.436 86 R N 1.269 121.687 120.500 -0.137 0.000 2.073 86 R HA -0.115 4.223 4.340 -0.004 0.000 0.234 86 R C 2.338 178.599 176.300 -0.065 0.000 1.134 86 R CA 1.467 57.511 56.100 -0.093 0.000 0.952 86 R CB -0.313 29.946 30.300 -0.068 0.000 0.850 86 R HN 0.354 nan 8.270 nan 0.000 0.433 87 R N 0.100 120.570 120.500 -0.050 0.000 2.120 87 R HA -0.105 4.233 4.340 -0.004 0.000 0.234 87 R C 2.186 178.467 176.300 -0.032 0.000 1.123 87 R CA 0.792 56.874 56.100 -0.029 0.000 0.975 87 R CB -0.277 30.016 30.300 -0.011 0.000 0.866 87 R HN 0.056 nan 8.270 nan 0.000 0.446 88 L N 1.368 122.562 121.223 -0.049 0.000 2.046 88 L HA -0.194 4.143 4.340 -0.004 0.000 0.208 88 L C 2.574 179.415 176.870 -0.048 0.000 1.077 88 L CA 1.735 56.547 54.840 -0.047 0.000 0.747 88 L CB -1.029 40.986 42.059 -0.073 0.000 0.896 88 L HN 0.246 nan 8.230 nan 0.000 0.432 89 Q N -0.597 119.166 119.800 -0.061 0.000 2.061 89 Q HA -0.083 4.254 4.340 -0.004 0.000 0.204 89 Q C 1.331 177.312 176.000 -0.031 0.000 0.984 89 Q CA 1.382 57.157 55.803 -0.048 0.000 0.846 89 Q CB -0.178 28.524 28.738 -0.061 0.000 0.902 89 Q HN 0.522 nan 8.270 nan 0.000 0.421 90 G N 1.115 109.897 108.800 -0.030 0.000 2.574 90 G HA2 -0.391 3.567 3.960 -0.004 0.000 0.282 90 G HA3 -0.391 3.567 3.960 -0.004 0.000 0.282 90 G C -0.350 174.541 174.900 -0.016 0.000 1.257 90 G CA 0.326 45.414 45.100 -0.020 0.000 0.956 90 G HN 0.861 nan 8.290 nan 0.000 0.560 91 N N -1.725 116.967 118.700 -0.014 0.000 2.732 91 N HA 0.556 5.294 4.740 -0.004 0.000 0.259 91 N C 1.012 176.513 175.510 -0.015 0.000 1.402 91 N CA -0.286 52.756 53.050 -0.014 0.000 0.829 91 N CB 0.678 39.158 38.487 -0.012 0.000 1.495 91 N HN 1.318 nan 8.380 nan 0.000 0.511 92 I N -2.487 118.071 120.570 -0.020 0.000 3.083 92 I HA 0.079 4.246 4.170 -0.004 0.000 0.273 92 I C 0.361 176.468 176.117 -0.017 0.000 1.297 92 I CA 0.909 62.197 61.300 -0.021 0.000 1.452 92 I CB -0.333 37.650 38.000 -0.028 0.000 1.078 92 I HN 0.393 nan 8.210 nan 0.000 0.484 93 L N 0.763 121.977 121.223 -0.015 0.000 2.607 93 L HA 0.219 4.556 4.340 -0.004 0.000 0.228 93 L C 0.046 176.910 176.870 -0.010 0.000 1.123 93 L CA 0.218 55.051 54.840 -0.012 0.000 0.890 93 L CB 0.005 42.058 42.059 -0.010 0.000 1.103 93 L HN 0.194 nan 8.230 nan 0.000 0.468 94 T N 0.784 115.333 114.554 -0.010 0.000 2.912 94 T HA 0.339 4.687 4.350 -0.004 0.000 0.326 94 T C -2.519 172.176 174.700 -0.008 0.000 1.080 94 T CA -1.367 60.728 62.100 -0.008 0.000 1.000 94 T CB 1.547 70.410 68.868 -0.008 0.000 1.008 94 T HN -0.222 nan 8.240 nan 0.000 0.473 95 P HA 0.382 nan 4.420 nan 0.000 0.269 95 P C 1.157 178.454 177.300 -0.006 0.000 1.209 95 P CA 0.760 63.856 63.100 -0.007 0.000 0.776 95 P CB 0.641 32.338 31.700 -0.006 0.000 0.876 96 G N 0.837 109.633 108.800 -0.007 0.000 2.339 96 G HA2 -0.184 3.773 3.960 -0.004 0.000 0.209 96 G HA3 -0.184 3.773 3.960 -0.004 0.000 0.209 96 G C 0.352 175.247 174.900 -0.008 0.000 1.015 96 G CA 0.254 45.350 45.100 -0.006 0.000 0.635 96 G HN 0.834 nan 8.290 nan 0.000 0.499 97 T N -0.748 113.801 114.554 -0.010 0.000 2.912 97 T HA 0.737 5.085 4.350 -0.004 0.000 0.280 97 T C 1.695 176.387 174.700 -0.015 0.000 0.989 97 T CA -0.087 62.005 62.100 -0.013 0.000 0.995 97 T CB 1.739 70.598 68.868 -0.015 0.000 1.077 97 T HN 0.230 nan 8.240 nan 0.000 0.531 98 I N 0.424 120.983 120.570 -0.019 0.000 2.127 98 I HA -0.156 4.011 4.170 -0.004 0.000 0.241 98 I C 3.152 179.261 176.117 -0.013 0.000 1.075 98 I CA 1.398 62.688 61.300 -0.017 0.000 1.334 98 I CB -0.308 37.679 38.000 -0.022 0.000 1.040 98 I HN 0.670 nan 8.210 nan 0.000 0.405 99 R N 0.454 120.946 120.500 -0.013 0.000 2.092 99 R HA -0.094 4.243 4.340 -0.004 0.000 0.231 99 R C 2.404 178.696 176.300 -0.013 0.000 1.119 99 R CA 1.348 57.442 56.100 -0.011 0.000 0.970 99 R CB -0.700 29.593 30.300 -0.012 0.000 0.864 99 R HN 0.472 nan 8.270 nan 0.000 0.440 100 G N 0.906 109.698 108.800 -0.013 0.000 2.450 100 G HA2 -0.246 3.711 3.960 -0.004 0.000 0.220 100 G HA3 -0.246 3.711 3.960 -0.004 0.000 0.220 100 G C 0.837 175.731 174.900 -0.010 0.000 1.130 100 G CA 1.011 46.104 45.100 -0.012 0.000 0.760 100 G HN 0.235 nan 8.290 nan 0.000 0.557 101 D N -0.394 120.000 120.400 -0.010 0.000 2.277 101 D HA 0.124 4.761 4.640 -0.004 0.000 0.209 101 D C 2.374 178.669 176.300 -0.008 0.000 0.970 101 D CA 0.399 54.394 54.000 -0.009 0.000 0.874 101 D CB 0.307 41.102 40.800 -0.009 0.000 0.982 101 D HN 0.348 nan 8.370 nan 0.000 0.504 102 L N -0.657 120.561 121.223 -0.008 0.000 2.840 102 L HA 0.426 4.763 4.340 -0.004 0.000 0.249 102 L C 0.672 177.539 176.870 -0.005 0.000 1.119 102 L CA -0.139 54.697 54.840 -0.006 0.000 0.930 102 L CB 0.635 42.690 42.059 -0.007 0.000 1.295 102 L HN -0.169 nan 8.230 nan 0.000 0.534 103 A N 0.183 122.997 122.820 -0.009 0.000 2.354 103 A HA 0.649 4.966 4.320 -0.004 0.000 0.321 103 A C -0.388 177.184 177.584 -0.021 0.000 1.125 103 A CA -0.245 51.784 52.037 -0.013 0.000 0.799 103 A CB 1.227 20.220 19.000 -0.013 0.000 1.293 103 A HN 0.098 nan 8.150 nan 0.000 0.452 104 N N -0.018 118.665 118.700 -0.030 0.000 2.545 104 N HA 0.243 4.981 4.740 -0.004 0.000 0.283 104 N C -1.663 173.818 175.510 -0.049 0.000 1.596 104 N CA -0.018 53.012 53.050 -0.033 0.000 0.862 104 N CB 0.490 38.962 38.487 -0.025 0.000 1.422 104 N HN 0.736 nan 8.380 nan 0.000 0.489 105 D N -1.101 119.259 120.400 -0.066 0.000 2.803 105 D HA 0.206 4.843 4.640 -0.004 0.000 0.218 105 D C 0.907 177.138 176.300 -0.115 0.000 1.245 105 D CA -0.594 53.350 54.000 -0.094 0.000 0.821 105 D CB 1.077 41.804 40.800 -0.121 0.000 1.626 105 D HN -0.016 nan 8.370 nan 0.000 0.487 106 I N 1.079 121.574 120.570 -0.126 0.000 2.676 106 I HA 0.258 4.426 4.170 -0.004 0.000 0.259 106 I C 1.728 177.717 176.117 -0.213 0.000 1.194 106 I CA 1.022 62.232 61.300 -0.150 0.000 1.473 106 I CB -0.577 37.335 38.000 -0.146 0.000 1.096 106 I HN 0.393 nan 8.210 nan 0.000 0.443 107 G N 0.436 109.085 108.800 -0.252 0.000 2.692 107 G HA2 0.117 4.074 3.960 -0.004 0.000 0.209 107 G HA3 0.117 4.074 3.960 -0.004 0.000 0.209 107 G C 0.515 175.143 174.900 -0.453 0.000 1.166 107 G CA -0.294 44.594 45.100 -0.354 0.000 0.844 107 G HN 0.428 nan 8.290 nan 0.000 0.596 108 E N 2.064 121.963 120.200 -0.502 0.000 1.865 108 E HA 0.144 4.491 4.350 -0.004 0.000 0.269 108 E C -0.441 176.076 176.600 -0.138 0.000 1.177 108 E CA -0.196 55.923 56.400 -0.470 0.000 0.932 108 E CB 0.272 29.720 29.700 -0.420 0.000 1.066 108 E HN 0.554 nan 8.360 nan 0.000 0.405 109 N N 3.993 122.675 118.700 -0.029 0.000 2.377 109 N HA 0.100 4.837 4.740 -0.004 0.000 0.259 109 N C 0.603 176.152 175.510 0.065 0.000 1.332 109 N CA -0.352 52.702 53.050 0.007 0.000 0.877 109 N CB 0.059 38.533 38.487 -0.021 0.000 1.299 109 N HN 0.499 nan 8.380 nan 0.000 0.501 110 L N -1.625 119.671 121.223 0.122 0.000 3.737 110 L HA -0.270 4.068 4.340 -0.004 0.000 0.370 110 L C 0.009 176.936 176.870 0.096 0.000 0.709 110 L CA 1.818 56.720 54.840 0.103 0.000 2.983 110 L CB -1.012 41.075 42.059 0.046 0.000 0.704 110 L HN 0.471 nan 8.230 nan 0.000 0.728 111 I N -1.100 119.527 120.570 0.096 0.000 2.692 111 I HA 0.429 4.597 4.170 -0.004 0.000 0.293 111 I C -0.601 175.599 176.117 0.139 0.000 1.200 111 I CA -0.661 60.694 61.300 0.092 0.000 1.036 111 I CB 1.969 39.993 38.000 0.040 0.000 1.258 111 I HN 0.173 nan 8.210 nan 0.000 0.421 112 H N 6.476 125.590 119.070 0.072 0.000 2.457 112 H HA 0.839 5.393 4.556 -0.005 0.000 0.335 112 H C -1.190 174.189 175.328 0.085 0.000 1.115 112 H CA -0.238 55.878 56.048 0.114 0.000 1.219 112 H CB 1.718 31.583 29.762 0.172 0.000 1.471 112 H HN 0.728 nan 8.280 nan 0.000 0.491 113 A N 3.614 126.098 122.820 -0.560 0.000 2.386 113 A HA 0.483 4.800 4.320 -0.004 0.000 0.311 113 A C -0.478 176.797 177.584 -0.515 0.000 1.068 113 A CA -0.832 50.993 52.037 -0.353 0.000 0.743 113 A CB 1.279 20.169 19.000 -0.183 0.000 1.258 113 A HN 0.758 nan 8.150 nan 0.000 0.429 114 S N 0.947 116.589 115.700 -0.098 0.000 2.560 114 S HA 0.178 4.646 4.470 -0.004 0.000 0.284 114 S C 0.563 175.151 174.600 -0.020 0.000 1.327 114 S CA 0.568 58.797 58.200 0.048 0.000 1.055 114 S CB 0.511 63.791 63.200 0.133 0.000 0.868 114 S HN 0.796 nan 8.310 nan 0.000 0.506 115 D N -0.341 120.070 120.400 0.019 0.000 2.398 115 D HA 0.123 4.760 4.640 -0.004 0.000 0.210 115 D C 0.263 176.577 176.300 0.023 0.000 1.094 115 D CA -0.170 53.836 54.000 0.010 0.000 0.839 115 D CB 0.035 40.852 40.800 0.027 0.000 0.963 115 D HN 0.400 nan 8.370 nan 0.000 0.506 116 S N -1.556 114.165 115.700 0.034 0.000 2.611 116 S HA 0.261 4.729 4.470 -0.004 0.000 0.268 116 S C 0.493 175.116 174.600 0.038 0.000 1.156 116 S CA -0.867 57.352 58.200 0.031 0.000 0.817 116 S CB 1.366 64.585 63.200 0.031 0.000 1.122 116 S HN -0.114 nan 8.310 nan 0.000 0.466 117 E N 0.533 120.754 120.200 0.034 0.000 2.118 117 E HA -0.188 4.160 4.350 -0.004 0.000 0.195 117 E C 0.657 177.282 176.600 0.041 0.000 0.992 117 E CA 1.623 58.046 56.400 0.037 0.000 0.804 117 E CB -0.239 29.480 29.700 0.032 0.000 0.741 117 E HN 0.587 nan 8.360 nan 0.000 0.458 118 D N 0.350 120.772 120.400 0.037 0.000 2.084 118 D HA -0.096 4.541 4.640 -0.004 0.000 0.194 118 D C 2.176 178.501 176.300 0.043 0.000 0.990 118 D CA 1.462 55.483 54.000 0.035 0.000 0.826 118 D CB -0.215 40.601 40.800 0.027 0.000 0.971 118 D HN 0.023 nan 8.370 nan 0.000 0.453 119 S N 0.677 116.407 115.700 0.050 0.000 2.399 119 S HA -0.102 4.365 4.470 -0.004 0.000 0.231 119 S C 2.098 176.750 174.600 0.088 0.000 1.022 119 S CA 1.016 59.253 58.200 0.062 0.000 0.983 119 S CB -0.340 62.910 63.200 0.082 0.000 0.803 119 S HN 0.344 nan 8.310 nan 0.000 0.480 120 A N 1.992 124.866 122.820 0.090 0.000 1.845 120 A HA -0.034 4.284 4.320 -0.004 0.000 0.215 120 A C 2.407 180.057 177.584 0.110 0.000 1.195 120 A CA 1.732 53.834 52.037 0.110 0.000 0.616 120 A CB -1.260 17.790 19.000 0.083 0.000 0.832 120 A HN 0.329 nan 8.150 nan 0.000 0.443 121 V N 0.868 120.831 119.914 0.081 0.000 2.282 121 V HA -0.304 3.814 4.120 -0.004 0.000 0.249 121 V C 2.456 178.599 176.094 0.082 0.000 1.057 121 V CA 2.668 65.013 62.300 0.076 0.000 1.032 121 V CB -0.858 30.998 31.823 0.054 0.000 0.645 121 V HN 0.727 nan 8.190 nan 0.000 0.447 122 D N -0.363 120.077 120.400 0.067 0.000 2.117 122 D HA -0.157 4.480 4.640 -0.004 0.000 0.198 122 D C 2.181 178.525 176.300 0.073 0.000 0.982 122 D CA 1.496 55.526 54.000 0.050 0.000 0.828 122 D CB -0.047 40.766 40.800 0.022 0.000 0.967 122 D HN 0.568 nan 8.370 nan 0.000 0.464 123 E N -0.319 119.952 120.200 0.117 0.000 2.072 123 E HA -0.060 4.287 4.350 -0.004 0.000 0.190 123 E C 2.389 179.208 176.600 0.364 0.000 0.982 123 E CA 0.472 57.008 56.400 0.226 0.000 0.803 123 E CB 0.035 29.891 29.700 0.260 0.000 0.755 123 E HN 0.372 nan 8.360 nan 0.000 0.453 124 I N 0.872 121.625 120.570 0.304 0.000 2.208 124 I HA -0.308 3.859 4.170 -0.004 0.000 0.245 124 I C 2.358 178.669 176.117 0.323 0.000 1.097 124 I CA 0.834 62.346 61.300 0.353 0.000 1.363 124 I CB -0.293 37.838 38.000 0.218 0.000 1.051 124 I HN 0.036 nan 8.210 nan 0.000 0.413 125 S N 0.895 116.708 115.700 0.188 0.000 2.370 125 S HA -0.156 4.311 4.470 -0.004 0.000 0.226 125 S C 1.973 176.611 174.600 0.064 0.000 1.033 125 S CA 1.399 59.670 58.200 0.118 0.000 1.011 125 S CB -0.300 62.938 63.200 0.062 0.000 0.852 125 S HN 0.331 nan 8.310 nan 0.000 0.457 126 I N -0.655 119.915 120.570 -0.001 0.000 2.142 126 I HA -0.204 3.963 4.170 -0.004 0.000 0.240 126 I C 2.064 177.981 176.117 -0.333 0.000 1.078 126 I CA 1.409 62.569 61.300 -0.232 0.000 1.343 126 I CB -0.328 37.443 38.000 -0.382 0.000 1.046 126 I HN 0.375 nan 8.210 nan 0.000 0.405 127 W N -0.334 120.982 121.300 0.026 0.000 2.576 127 W HA 0.040 4.700 4.660 0.001 0.000 0.270 127 W C 0.562 176.871 176.519 -0.350 0.000 1.255 127 W CA 0.073 57.339 57.345 -0.131 0.000 1.314 127 W CB 0.065 29.470 29.460 -0.091 0.000 1.101 127 W HN -0.109 nan 8.180 nan 0.000 0.595 128 F N 0.858 120.974 119.950 0.276 0.000 2.584 128 F HA 0.287 4.811 4.527 -0.006 0.000 0.328 128 F C -1.569 174.299 175.800 0.113 0.000 1.407 128 F CA -2.208 55.908 58.000 0.194 0.000 1.145 128 F CB 0.644 39.746 39.000 0.170 0.000 1.440 128 F HN -0.282 nan 8.300 nan 0.000 0.580 129 P HA -0.230 nan 4.420 nan 0.000 0.219 129 P C 1.111 178.478 177.300 0.111 0.000 1.146 129 P CA 1.365 64.527 63.100 0.103 0.000 0.808 129 P CB 0.146 31.874 31.700 0.047 0.000 0.779 130 E N 1.199 121.482 120.200 0.138 0.000 2.526 130 E HA -0.092 4.255 4.350 -0.004 0.000 0.206 130 E C 0.474 177.140 176.600 0.110 0.000 1.139 130 E CA 0.668 57.137 56.400 0.114 0.000 0.913 130 E CB -1.485 28.291 29.700 0.126 0.000 0.868 130 E HN 0.326 nan 8.360 nan 0.000 0.564 131 T N 0.000 114.628 114.554 0.124 0.000 3.816 131 T HA 0.000 4.348 4.350 -0.004 0.000 0.228 131 T CA 0.000 62.160 62.100 0.100 0.000 1.349 131 T CB 0.000 68.915 68.868 0.078 0.000 0.612 131 T HN 0.000 nan 8.240 nan 0.000 0.658