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 2jj6_1_B DATA FIRST_RESID 2 DATA SEQUENCE PFCGHIKGGM RPGKKVLVMG IVDLNPESFA ISLTCGDSED PPADVAIELK DATA SEQUENCE AVFTDRQLLR NSCISGERGE EQSAIPYFPF IPDQPFRVEI LCEHPRFRVF DATA SEQUENCE VDGHQLFDFY HRIQTLSAID TIKINGDLQI TKL 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 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.407 177.300 0.178 0.000 1.155 2 P CA 0.000 63.171 63.100 0.119 0.000 0.800 2 P CB 0.000 31.742 31.700 0.070 0.000 0.726 3 F N 1.754 121.722 119.950 0.031 0.000 2.507 3 F HA 0.785 5.312 4.527 -0.001 0.000 0.327 3 F C -1.037 174.779 175.800 0.027 0.000 1.068 3 F CA -1.188 56.828 58.000 0.027 0.000 0.965 3 F CB 1.537 40.554 39.000 0.029 0.000 1.192 3 F HN 0.603 nan 8.300 nan 0.000 0.476 4 C N 4.322 122.919 119.300 -1.172 0.000 2.727 4 C HA 0.794 5.253 4.460 -0.001 0.000 0.369 4 C C -0.308 174.036 174.990 -1.077 0.000 1.067 4 C CA -0.132 58.372 59.018 -0.856 0.000 1.273 4 C CB -0.142 27.387 27.740 -0.352 0.000 1.778 4 C HN 1.163 nan 8.230 nan 0.000 0.467 5 G N 3.240 111.504 108.800 -0.892 0.000 2.498 5 G HA2 0.560 4.520 3.960 -0.001 0.000 0.312 5 G HA3 0.560 4.520 3.960 -0.001 0.000 0.312 5 G C -1.436 173.416 174.900 -0.081 0.000 1.230 5 G CA -0.136 44.744 45.100 -0.366 0.000 0.968 5 G HN 0.882 nan 8.290 nan 0.000 0.481 6 H N 1.029 120.063 119.070 -0.061 0.000 2.473 6 H HA 0.412 4.968 4.556 -0.000 0.000 0.327 6 H C -0.654 174.679 175.328 0.009 0.000 1.105 6 H CA -0.336 55.695 56.048 -0.028 0.000 1.280 6 H CB 1.472 31.220 29.762 -0.023 0.000 1.450 6 H HN 0.206 nan 8.280 nan 0.000 0.492 7 I N 5.736 125.951 120.570 -0.591 0.000 2.337 7 I HA 0.111 4.281 4.170 -0.001 0.000 0.285 7 I C 0.389 176.225 176.117 -0.468 0.000 1.041 7 I CA -0.452 60.643 61.300 -0.342 0.000 1.199 7 I CB 0.865 38.747 38.000 -0.196 0.000 1.370 7 I HN 0.316 nan 8.210 nan 0.000 0.470 8 K N 5.255 125.576 120.400 -0.131 0.000 2.436 8 K HA 0.226 4.545 4.320 -0.001 0.000 0.282 8 K C 1.141 177.756 176.600 0.026 0.000 1.044 8 K CA 1.068 57.400 56.287 0.075 0.000 1.028 8 K CB 0.327 32.922 32.500 0.159 0.000 0.919 8 K HN 0.905 nan 8.250 nan 0.000 0.474 9 G N 2.628 111.459 108.800 0.051 0.000 2.217 9 G HA2 -0.222 3.738 3.960 -0.001 0.000 0.246 9 G HA3 -0.222 3.738 3.960 -0.001 0.000 0.246 9 G C 0.566 175.469 174.900 0.004 0.000 0.990 9 G CA -0.041 45.078 45.100 0.031 0.000 0.627 9 G HN 1.438 nan 8.290 nan 0.000 0.522 10 G N -0.458 108.320 108.800 -0.038 0.000 2.750 10 G HA2 0.102 4.062 3.960 -0.001 0.000 0.228 10 G HA3 0.102 4.062 3.960 -0.001 0.000 0.228 10 G C 0.078 174.977 174.900 -0.001 0.000 1.367 10 G CA 0.250 45.330 45.100 -0.033 0.000 0.871 10 G HN 1.030 nan 8.290 nan 0.000 0.560 11 M N 0.632 120.246 119.600 0.023 0.000 2.247 11 M HA 0.661 5.141 4.480 -0.001 0.000 0.326 11 M C 0.872 177.182 176.300 0.016 0.000 1.134 11 M CA 0.116 55.451 55.300 0.059 0.000 1.136 11 M CB 1.185 33.871 32.600 0.143 0.000 1.454 11 M HN 1.071 nan 8.290 nan 0.000 0.467 12 R N -0.167 120.351 120.500 0.029 0.000 2.825 12 R HA 0.523 4.863 4.340 -0.001 0.000 0.274 12 R C -3.250 173.071 176.300 0.036 0.000 1.026 12 R CA -1.518 54.589 56.100 0.010 0.000 0.867 12 R CB -0.164 30.147 30.300 0.018 0.000 1.268 12 R HN 0.242 nan 8.270 nan 0.000 0.491 13 P HA 0.028 nan 4.420 nan 0.000 0.263 13 P C 0.667 177.999 177.300 0.053 0.000 1.175 13 P CA 2.056 65.191 63.100 0.059 0.000 0.761 13 P CB 0.620 32.364 31.700 0.075 0.000 0.794 14 G N 1.386 110.221 108.800 0.059 0.000 2.234 14 G HA2 -0.283 3.677 3.960 -0.001 0.000 0.260 14 G HA3 -0.283 3.677 3.960 -0.001 0.000 0.260 14 G C 0.314 175.244 174.900 0.050 0.000 0.987 14 G CA 0.244 45.373 45.100 0.047 0.000 0.625 14 G HN 0.669 nan 8.290 nan 0.000 0.532 15 K N 1.605 122.045 120.400 0.066 0.000 2.379 15 K HA 0.532 4.852 4.320 -0.001 0.000 0.284 15 K C 0.223 176.875 176.600 0.087 0.000 1.044 15 K CA 0.127 56.456 56.287 0.069 0.000 0.974 15 K CB 0.239 32.786 32.500 0.078 0.000 0.962 15 K HN 0.368 nan 8.250 nan 0.000 0.474 16 K N 2.562 122.996 120.400 0.057 0.000 2.221 16 K HA 0.475 4.794 4.320 -0.001 0.000 0.258 16 K C -1.192 175.435 176.600 0.045 0.000 0.944 16 K CA -1.044 55.275 56.287 0.054 0.000 0.823 16 K CB 2.156 34.661 32.500 0.009 0.000 1.113 16 K HN 0.183 nan 8.250 nan 0.000 0.431 17 V N 4.303 124.249 119.914 0.053 0.000 2.409 17 V HA 0.341 4.461 4.120 -0.001 0.000 0.291 17 V C -0.838 175.282 176.094 0.043 0.000 1.020 17 V CA -0.881 61.443 62.300 0.041 0.000 0.848 17 V CB 1.255 33.096 31.823 0.029 0.000 0.990 17 V HN 0.547 nan 8.190 nan 0.000 0.430 18 L N 5.398 126.641 121.223 0.034 0.000 2.325 18 L HA 0.717 5.057 4.340 -0.001 0.000 0.278 18 L C -0.386 176.505 176.870 0.036 0.000 1.023 18 L CA -0.172 54.687 54.840 0.031 0.000 0.811 18 L CB 2.056 44.117 42.059 0.003 0.000 1.249 18 L HN 0.425 nan 8.230 nan 0.000 0.431 19 V N 4.046 123.991 119.914 0.051 0.000 2.675 19 V HA 0.315 4.435 4.120 -0.001 0.000 0.266 19 V C -0.369 175.720 176.094 -0.009 0.000 0.974 19 V CA -0.354 61.969 62.300 0.040 0.000 0.890 19 V CB 1.256 33.155 31.823 0.126 0.000 1.055 19 V HN 0.772 nan 8.190 nan 0.000 0.477 20 M N 3.084 122.595 119.600 -0.148 0.000 2.318 20 M HA 0.829 5.309 4.480 -0.001 0.000 0.347 20 M C 0.431 176.403 176.300 -0.547 0.000 1.175 20 M CA 0.239 55.330 55.300 -0.349 0.000 1.075 20 M CB 1.719 34.181 32.600 -0.230 0.000 1.614 20 M HN 0.739 nan 8.290 nan 0.000 0.456 21 G N 4.010 112.158 108.800 -1.087 0.000 2.664 21 G HA2 0.645 4.604 3.960 -0.001 0.000 0.303 21 G HA3 0.645 4.604 3.960 -0.001 0.000 0.303 21 G C -1.820 172.627 174.900 -0.756 0.000 1.243 21 G CA -0.713 43.901 45.100 -0.810 0.000 0.826 21 G HN 0.709 nan 8.290 nan 0.000 0.498 22 I N -0.240 120.186 120.570 -0.239 0.000 2.802 22 I HA 0.442 4.612 4.170 -0.001 0.000 0.298 22 I C -0.679 175.534 176.117 0.160 0.000 1.176 22 I CA -1.101 60.225 61.300 0.043 0.000 1.025 22 I CB 2.602 40.588 38.000 -0.023 0.000 1.243 22 I HN 0.238 nan 8.210 nan 0.000 0.424 23 V N 2.842 122.867 119.914 0.184 0.000 2.481 23 V HA 0.256 4.375 4.120 -0.001 0.000 0.286 23 V C -0.515 175.573 176.094 -0.011 0.000 1.042 23 V CA -0.706 61.625 62.300 0.051 0.000 0.928 23 V CB 1.352 33.231 31.823 0.092 0.000 0.986 23 V HN 0.557 nan 8.190 nan 0.000 0.462 24 D N 3.449 123.814 120.400 -0.058 0.000 2.350 24 D HA 0.146 4.786 4.640 -0.001 0.000 0.249 24 D C 1.278 177.522 176.300 -0.093 0.000 1.119 24 D CA -0.242 53.723 54.000 -0.058 0.000 0.886 24 D CB 1.299 42.069 40.800 -0.050 0.000 1.195 24 D HN 0.574 nan 8.370 nan 0.000 0.437 25 L N 0.055 121.239 121.223 -0.064 0.000 2.721 25 L HA -0.003 4.336 4.340 -0.001 0.000 0.241 25 L C 0.592 177.408 176.870 -0.091 0.000 1.168 25 L CA 0.765 55.562 54.840 -0.071 0.000 0.866 25 L CB -0.559 41.478 42.059 -0.037 0.000 0.996 25 L HN 0.084 nan 8.230 nan 0.000 0.451 26 N N 1.519 120.157 118.700 -0.102 0.000 2.806 26 N HA 0.284 5.023 4.740 -0.001 0.000 0.315 26 N C -2.564 172.863 175.510 -0.139 0.000 1.738 26 N CA -2.082 50.915 53.050 -0.089 0.000 0.993 26 N CB 0.535 38.995 38.487 -0.045 0.000 1.324 26 N HN 0.181 nan 8.380 nan 0.000 0.493 27 P HA 0.187 nan 4.420 nan 0.000 0.282 27 P C -0.520 176.674 177.300 -0.178 0.000 1.262 27 P CA 0.174 62.927 63.100 -0.577 0.000 0.773 27 P CB 1.929 32.697 31.700 -1.552 0.000 0.879 28 E N 1.575 121.879 120.200 0.174 0.000 2.406 28 E HA 0.133 4.483 4.350 -0.001 0.000 0.204 28 E C -0.174 176.732 176.600 0.510 0.000 0.820 28 E CA 0.006 56.583 56.400 0.294 0.000 1.136 28 E CB 0.520 30.310 29.700 0.149 0.000 1.129 28 E HN 0.658 nan 8.360 nan 0.000 0.530 29 S N 0.307 116.346 115.700 0.564 0.000 2.754 29 S HA 0.332 4.801 4.470 -0.001 0.000 0.302 29 S C -1.290 173.494 174.600 0.306 0.000 0.922 29 S CA -1.149 57.244 58.200 0.322 0.000 0.822 29 S CB -0.359 62.873 63.200 0.053 0.000 1.020 29 S HN 0.274 nan 8.310 nan 0.000 0.475 30 F N 0.595 120.583 119.950 0.063 0.000 2.576 30 F HA 1.029 5.556 4.527 -0.000 0.000 0.313 30 F C -0.477 175.256 175.800 -0.111 0.000 1.078 30 F CA -0.723 57.278 58.000 0.000 0.000 0.921 30 F CB 1.306 40.319 39.000 0.021 0.000 1.232 30 F HN 1.037 nan 8.300 nan 0.000 0.459 31 A N 3.801 126.603 122.820 -0.030 0.000 2.365 31 A HA 0.869 5.189 4.320 -0.001 0.000 0.318 31 A C -1.276 176.321 177.584 0.022 0.000 1.091 31 A CA -0.863 51.088 52.037 -0.143 0.000 0.763 31 A CB 1.135 20.075 19.000 -0.100 0.000 1.248 31 A HN 0.828 nan 8.150 nan 0.000 0.442 32 I N 2.050 122.595 120.570 -0.041 0.000 2.466 32 I HA 0.509 4.678 4.170 -0.001 0.000 0.289 32 I C -0.069 176.022 176.117 -0.042 0.000 1.026 32 I CA -0.251 61.072 61.300 0.039 0.000 1.078 32 I CB 2.256 40.316 38.000 0.100 0.000 1.249 32 I HN 0.794 nan 8.210 nan 0.000 0.429 33 S N 6.453 122.132 115.700 -0.036 0.000 2.579 33 S HA 0.732 5.201 4.470 -0.001 0.000 0.272 33 S C -1.161 173.384 174.600 -0.092 0.000 1.141 33 S CA -0.967 57.176 58.200 -0.095 0.000 0.843 33 S CB 1.946 65.093 63.200 -0.089 0.000 1.122 33 S HN 0.446 nan 8.310 nan 0.000 0.468 34 L N 2.235 123.373 121.223 -0.142 0.000 2.307 34 L HA 0.761 5.100 4.340 -0.001 0.000 0.284 34 L C 0.222 177.058 176.870 -0.058 0.000 1.023 34 L CA -0.451 54.320 54.840 -0.115 0.000 0.810 34 L CB 1.941 43.880 42.059 -0.201 0.000 1.231 34 L HN 1.074 nan 8.230 nan 0.000 0.423 35 T N -1.671 112.863 114.554 -0.033 0.000 2.887 35 T HA 0.435 4.785 4.350 -0.001 0.000 0.292 35 T C -0.574 174.128 174.700 0.003 0.000 1.087 35 T CA -0.703 61.392 62.100 -0.008 0.000 1.009 35 T CB 1.642 70.501 68.868 -0.015 0.000 1.203 35 T HN 0.500 nan 8.240 nan 0.000 0.518 36 C N 2.212 121.520 119.300 0.015 0.000 2.168 36 C HA 0.873 5.333 4.460 -0.001 0.000 0.333 36 C C 1.319 176.319 174.990 0.017 0.000 1.106 36 C CA 0.408 59.437 59.018 0.018 0.000 1.574 36 C CB -1.298 26.457 27.740 0.025 0.000 2.055 36 C HN 1.475 nan 8.230 nan 0.000 0.473 37 G N 4.156 112.968 108.800 0.020 0.000 2.707 37 G HA2 -0.050 3.910 3.960 -0.001 0.000 0.686 37 G HA3 -0.050 3.910 3.960 -0.001 0.000 0.686 37 G C -0.164 174.743 174.900 0.011 0.000 1.315 37 G CA 0.117 45.233 45.100 0.026 0.000 0.832 37 G HN 0.663 nan 8.290 nan 0.000 0.573 38 D N -0.922 119.483 120.400 0.009 0.000 2.398 38 D HA 0.324 4.964 4.640 -0.001 0.000 0.210 38 D C 1.188 177.478 176.300 -0.016 0.000 1.094 38 D CA 0.670 54.662 54.000 -0.014 0.000 0.839 38 D CB 0.290 41.077 40.800 -0.022 0.000 0.963 38 D HN 0.707 nan 8.370 nan 0.000 0.506 39 S N -0.162 115.534 115.700 -0.007 0.000 2.554 39 S HA -0.041 4.429 4.470 -0.001 0.000 0.290 39 S C 0.910 175.505 174.600 -0.008 0.000 1.309 39 S CA 0.168 58.364 58.200 -0.006 0.000 1.047 39 S CB 0.770 63.969 63.200 -0.001 0.000 0.828 39 S HN 0.161 nan 8.310 nan 0.000 0.509 40 E N 2.075 122.270 120.200 -0.007 0.000 2.406 40 E HA 0.050 4.400 4.350 -0.001 0.000 0.204 40 E C 1.296 177.895 176.600 -0.002 0.000 0.820 40 E CA 0.261 56.658 56.400 -0.006 0.000 1.136 40 E CB -0.572 29.124 29.700 -0.007 0.000 1.129 40 E HN 0.797 nan 8.360 nan 0.000 0.530 41 D N 1.592 121.991 120.400 -0.001 0.000 2.106 41 D HA -0.074 4.566 4.640 -0.001 0.000 0.194 41 D C -1.689 174.612 176.300 0.001 0.000 0.988 41 D CA 0.950 54.950 54.000 0.000 0.000 0.845 41 D CB -0.909 39.891 40.800 0.000 0.000 0.990 41 D HN 0.067 nan 8.370 nan 0.000 0.448 42 P HA 0.293 nan 4.420 nan 0.000 0.283 42 P C -2.575 174.726 177.300 0.003 0.000 1.412 42 P CA -1.280 61.822 63.100 0.003 0.000 0.912 42 P CB 1.388 33.090 31.700 0.004 0.000 1.132 43 P HA -0.033 nan 4.420 nan 0.000 0.258 43 P C 0.085 177.388 177.300 0.005 0.000 1.172 43 P CA 0.545 63.647 63.100 0.002 0.000 0.762 43 P CB 0.223 31.925 31.700 0.003 0.000 0.764 44 A N 4.023 126.845 122.820 0.003 0.000 2.483 44 A HA 0.054 4.373 4.320 -0.001 0.000 0.238 44 A C 0.419 178.009 177.584 0.011 0.000 1.070 44 A CA -0.132 51.909 52.037 0.006 0.000 0.770 44 A CB -0.125 18.877 19.000 0.003 0.000 1.008 44 A HN 0.449 nan 8.150 nan 0.000 0.497 45 D N 0.341 120.752 120.400 0.018 0.000 2.472 45 D HA 0.261 4.900 4.640 -0.001 0.000 0.237 45 D C -0.252 176.065 176.300 0.028 0.000 1.141 45 D CA 0.562 54.578 54.000 0.028 0.000 0.875 45 D CB 0.750 41.572 40.800 0.036 0.000 1.192 45 D HN 0.141 nan 8.370 nan 0.000 0.450 46 V N 2.524 122.458 119.914 0.033 0.000 2.347 46 V HA 0.338 4.457 4.120 -0.001 0.000 0.280 46 V C 1.128 177.260 176.094 0.064 0.000 1.021 46 V CA -0.407 61.907 62.300 0.022 0.000 0.847 46 V CB 1.300 33.122 31.823 -0.002 0.000 0.990 46 V HN 0.707 nan 8.190 nan 0.000 0.444 47 A N 5.323 128.191 122.820 0.080 0.000 1.898 47 A HA 0.277 4.596 4.320 -0.001 0.000 0.214 47 A C 0.777 178.473 177.584 0.188 0.000 1.183 47 A CA 1.168 53.327 52.037 0.204 0.000 0.622 47 A CB 0.130 19.294 19.000 0.273 0.000 0.824 47 A HN 0.686 nan 8.150 nan 0.000 0.444 48 I N -0.982 119.538 120.570 -0.083 0.000 2.680 48 I HA 0.352 4.522 4.170 -0.001 0.000 0.291 48 I C -1.761 174.147 176.117 -0.348 0.000 1.244 48 I CA -0.520 60.527 61.300 -0.422 0.000 1.042 48 I CB 1.993 39.619 38.000 -0.622 0.000 1.277 48 I HN 0.244 nan 8.210 nan 0.000 0.423 49 E N 7.936 127.916 120.200 -0.366 0.000 2.199 49 E HA 0.484 4.834 4.350 -0.001 0.000 0.265 49 E C -1.793 174.661 176.600 -0.243 0.000 0.882 49 E CA -0.728 55.533 56.400 -0.232 0.000 0.759 49 E CB 1.729 31.337 29.700 -0.153 0.000 1.148 49 E HN 0.606 nan 8.360 nan 0.000 0.412 50 L N 4.633 125.740 121.223 -0.192 0.000 2.283 50 L HA 0.408 4.747 4.340 -0.001 0.000 0.281 50 L C -0.367 176.335 176.870 -0.280 0.000 1.033 50 L CA -0.809 53.928 54.840 -0.172 0.000 0.848 50 L CB 0.876 42.890 42.059 -0.075 0.000 1.226 50 L HN 0.260 nan 8.230 nan 0.000 0.429 51 K N 3.318 123.548 120.400 -0.283 0.000 2.293 51 K HA 0.616 4.936 4.320 -0.001 0.000 0.267 51 K C -0.550 175.802 176.600 -0.415 0.000 1.010 51 K CA -0.221 55.856 56.287 -0.349 0.000 0.875 51 K CB 1.642 34.009 32.500 -0.221 0.000 1.106 51 K HN 0.532 nan 8.250 nan 0.000 0.450 52 A N 4.569 126.964 122.820 -0.707 0.000 2.341 52 A HA 0.425 4.745 4.320 -0.001 0.000 0.326 52 A C -0.882 176.348 177.584 -0.590 0.000 1.402 52 A CA -0.727 50.927 52.037 -0.639 0.000 0.957 52 A CB 0.377 18.619 19.000 -1.264 0.000 1.151 52 A HN 0.477 nan 8.150 nan 0.000 0.533 53 V N 4.451 124.154 119.914 -0.352 0.000 2.334 53 V HA 0.155 4.275 4.120 -0.001 0.000 0.267 53 V C 0.708 176.536 176.094 -0.444 0.000 1.040 53 V CA 0.025 62.144 62.300 -0.302 0.000 0.866 53 V CB -0.309 31.411 31.823 -0.172 0.000 1.019 53 V HN 0.867 nan 8.190 nan 0.000 0.468 54 F N 2.084 121.964 119.950 -0.117 0.000 2.113 54 F HA -0.143 4.383 4.527 -0.000 0.000 0.297 54 F C 2.540 178.196 175.800 -0.241 0.000 1.103 54 F CA 1.753 59.614 58.000 -0.233 0.000 1.248 54 F CB -1.004 38.006 39.000 0.015 0.000 0.999 54 F HN 0.485 nan 8.300 nan 0.000 0.475 55 T N -0.361 114.228 114.554 0.059 0.000 2.649 55 T HA -0.250 4.099 4.350 -0.001 0.000 0.268 55 T C 0.902 175.559 174.700 -0.071 0.000 1.036 55 T CA 2.087 64.188 62.100 0.002 0.000 1.157 55 T CB -0.495 68.377 68.868 0.007 0.000 0.861 55 T HN 0.194 nan 8.240 nan 0.000 0.445 56 D N -0.102 120.221 120.400 -0.129 0.000 2.402 56 D HA 0.249 4.888 4.640 -0.001 0.000 0.216 56 D C 0.043 176.197 176.300 -0.244 0.000 1.128 56 D CA -0.222 53.693 54.000 -0.142 0.000 0.833 56 D CB -0.046 40.691 40.800 -0.104 0.000 0.971 56 D HN 0.229 nan 8.370 nan 0.000 0.503 57 R N 1.032 121.256 120.500 -0.460 0.000 3.127 57 R HA -0.195 4.144 4.340 -0.001 0.000 0.247 57 R C -0.579 175.402 176.300 -0.531 0.000 0.896 57 R CA 0.548 56.110 56.100 -0.897 0.000 0.624 57 R CB -1.624 28.396 30.300 -0.466 0.000 1.154 57 R HN 0.319 nan 8.270 nan 0.000 0.474 58 Q N 0.733 120.278 119.800 -0.425 0.000 2.377 58 Q HA 0.480 4.819 4.340 -0.001 0.000 0.271 58 Q C -0.835 175.209 176.000 0.074 0.000 1.077 58 Q CA -1.162 54.582 55.803 -0.098 0.000 0.820 58 Q CB 2.348 31.012 28.738 -0.123 0.000 1.347 58 Q HN 0.165 nan 8.270 nan 0.000 0.444 59 L N 3.443 124.704 121.223 0.064 0.000 2.417 59 L HA 0.384 4.724 4.340 -0.001 0.000 0.259 59 L C -1.516 175.258 176.870 -0.160 0.000 1.023 59 L CA -0.059 54.775 54.840 -0.010 0.000 0.901 59 L CB 0.771 42.863 42.059 0.054 0.000 1.227 59 L HN 0.494 nan 8.230 nan 0.000 0.454 60 L N 3.996 125.121 121.223 -0.163 0.000 2.334 60 L HA 0.609 4.949 4.340 -0.001 0.000 0.277 60 L C -0.085 176.676 176.870 -0.182 0.000 1.075 60 L CA -0.634 54.108 54.840 -0.163 0.000 0.804 60 L CB 1.001 42.989 42.059 -0.119 0.000 1.174 60 L HN 0.508 nan 8.230 nan 0.000 0.438 61 R N 2.165 122.572 120.500 -0.155 0.000 2.686 61 R HA 0.638 4.978 4.340 -0.001 0.000 0.286 61 R C -0.818 175.498 176.300 0.026 0.000 0.969 61 R CA -0.774 55.238 56.100 -0.146 0.000 0.898 61 R CB 1.768 31.971 30.300 -0.162 0.000 1.183 61 R HN 0.526 nan 8.270 nan 0.000 0.456 62 N N -0.475 118.197 118.700 -0.047 0.000 3.261 62 N HA 0.366 5.106 4.740 -0.001 0.000 0.248 62 N C -1.681 173.893 175.510 0.106 0.000 1.498 62 N CA -0.424 52.724 53.050 0.164 0.000 0.884 62 N CB 2.069 40.604 38.487 0.080 0.000 1.428 62 N HN 0.654 nan 8.380 nan 0.000 0.517 63 S N -1.020 114.820 115.700 0.232 0.000 2.667 63 S HA 0.767 5.236 4.470 -0.001 0.000 0.292 63 S C -1.059 173.608 174.600 0.111 0.000 1.126 63 S CA -0.664 57.650 58.200 0.190 0.000 0.881 63 S CB 1.677 65.076 63.200 0.332 0.000 1.132 63 S HN 0.678 nan 8.310 nan 0.000 0.492 64 C N 1.696 121.048 119.300 0.085 0.000 2.789 64 C HA 0.618 5.078 4.460 -0.001 0.000 0.367 64 C C -1.438 173.584 174.990 0.054 0.000 1.062 64 C CA -0.503 58.549 59.018 0.056 0.000 1.297 64 C CB -1.235 26.524 27.740 0.032 0.000 1.794 64 C HN 0.835 nan 8.230 nan 0.000 0.474 65 I N 5.351 125.953 120.570 0.053 0.000 2.382 65 I HA 0.338 4.508 4.170 -0.001 0.000 0.286 65 I C 0.783 176.919 176.117 0.032 0.000 1.002 65 I CA -0.048 61.280 61.300 0.045 0.000 1.135 65 I CB 1.778 39.809 38.000 0.052 0.000 1.288 65 I HN 0.749 nan 8.210 nan 0.000 0.448 66 S N 4.605 120.320 115.700 0.026 0.000 3.631 66 S HA -0.202 4.268 4.470 -0.001 0.000 0.366 66 S C 1.262 175.873 174.600 0.018 0.000 0.993 66 S CA 0.814 59.025 58.200 0.020 0.000 1.167 66 S CB -1.206 62.005 63.200 0.018 0.000 0.909 66 S HN 1.365 nan 8.310 nan 0.000 0.478 67 G N -0.603 108.207 108.800 0.018 0.000 2.189 67 G HA2 -0.325 3.635 3.960 -0.001 0.000 0.267 67 G HA3 -0.325 3.635 3.960 -0.001 0.000 0.267 67 G C -0.233 174.677 174.900 0.018 0.000 0.975 67 G CA 0.674 45.783 45.100 0.016 0.000 0.644 67 G HN 0.646 nan 8.290 nan 0.000 0.537 68 E N 1.080 121.294 120.200 0.023 0.000 2.200 68 E HA 0.546 4.896 4.350 -0.001 0.000 0.283 68 E C 0.749 177.369 176.600 0.034 0.000 1.015 68 E CA -0.538 55.877 56.400 0.025 0.000 0.819 68 E CB 0.408 30.123 29.700 0.024 0.000 1.081 68 E HN 0.300 nan 8.360 nan 0.000 0.397 69 R N 2.114 122.633 120.500 0.031 0.000 2.404 69 R HA 0.525 4.865 4.340 -0.001 0.000 0.291 69 R C 0.539 176.867 176.300 0.046 0.000 1.025 69 R CA -0.400 55.724 56.100 0.040 0.000 0.991 69 R CB 1.439 31.756 30.300 0.027 0.000 1.053 69 R HN 0.639 nan 8.270 nan 0.000 0.479 70 G N 0.444 109.287 108.800 0.071 0.000 2.641 70 G HA2 0.076 4.036 3.960 -0.001 0.000 0.239 70 G HA3 0.076 4.036 3.960 -0.001 0.000 0.239 70 G C -0.754 174.177 174.900 0.052 0.000 1.402 70 G CA -0.412 44.726 45.100 0.063 0.000 1.046 70 G HN 0.574 nan 8.290 nan 0.000 0.565 71 E N 0.376 120.597 120.200 0.036 0.000 2.299 71 E HA 0.148 4.498 4.350 -0.001 0.000 0.272 71 E C 0.086 176.717 176.600 0.051 0.000 1.043 71 E CA -0.139 56.273 56.400 0.019 0.000 0.895 71 E CB 0.411 30.101 29.700 -0.016 0.000 1.011 71 E HN 0.456 nan 8.360 nan 0.000 0.432 72 E N 4.684 124.905 120.200 0.034 0.000 2.290 72 E HA 0.047 4.397 4.350 -0.001 0.000 0.277 72 E C -0.739 175.869 176.600 0.013 0.000 1.035 72 E CA -0.228 56.193 56.400 0.036 0.000 0.873 72 E CB 0.900 30.602 29.700 0.003 0.000 1.029 72 E HN 0.464 nan 8.360 nan 0.000 0.419 73 Q N 2.120 121.934 119.800 0.023 0.000 2.248 73 Q HA 0.343 4.683 4.340 -0.001 0.000 0.263 73 Q C -0.136 175.801 176.000 -0.105 0.000 1.007 73 Q CA -0.269 55.515 55.803 -0.031 0.000 0.877 73 Q CB 1.956 30.693 28.738 -0.002 0.000 1.315 73 Q HN 0.816 nan 8.270 nan 0.000 0.454 74 S N -1.541 114.084 115.700 -0.124 0.000 2.615 74 S HA 0.262 4.732 4.470 -0.001 0.000 0.277 74 S C 0.311 174.825 174.600 -0.143 0.000 1.068 74 S CA -0.081 58.029 58.200 -0.151 0.000 1.315 74 S CB 0.357 63.500 63.200 -0.096 0.000 1.193 74 S HN 0.635 nan 8.310 nan 0.000 0.656 75 A N 2.188 124.940 122.820 -0.112 0.000 2.548 75 A HA 0.613 4.932 4.320 -0.001 0.000 0.247 75 A C -0.079 177.454 177.584 -0.084 0.000 1.067 75 A CA 0.251 52.244 52.037 -0.073 0.000 0.757 75 A CB -0.411 18.564 19.000 -0.041 0.000 0.996 75 A HN 0.975 nan 8.150 nan 0.000 0.504 76 I N 3.057 123.596 120.570 -0.053 0.000 2.771 76 I HA 0.332 4.502 4.170 -0.001 0.000 0.291 76 I C -2.072 173.998 176.117 -0.079 0.000 1.527 76 I CA -1.598 59.671 61.300 -0.052 0.000 1.024 76 I CB 2.195 40.165 38.000 -0.050 0.000 1.388 76 I HN 0.492 nan 8.210 nan 0.000 0.447 77 P HA -0.054 nan 4.420 nan 0.000 0.217 77 P C -1.491 175.782 177.300 -0.045 0.000 1.148 77 P CA 1.523 64.519 63.100 -0.173 0.000 0.828 77 P CB -0.063 31.422 31.700 -0.358 0.000 0.783 78 Y N -6.633 113.698 120.300 0.051 0.000 2.786 78 Y HA 0.384 4.933 4.550 -0.001 0.000 0.365 78 Y C -1.409 174.543 175.900 0.086 0.000 1.171 78 Y CA -2.154 55.986 58.100 0.067 0.000 1.214 78 Y CB -0.346 38.133 38.460 0.031 0.000 1.411 78 Y HN -0.305 nan 8.280 nan 0.000 0.485 79 F N 4.698 124.760 119.950 0.187 0.000 2.434 79 F HA 0.547 5.074 4.527 -0.001 0.000 0.358 79 F C -1.883 173.967 175.800 0.084 0.000 1.136 79 F CA -2.244 55.816 58.000 0.101 0.000 1.157 79 F CB 1.251 40.312 39.000 0.100 0.000 1.167 79 F HN 0.375 nan 8.300 nan 0.000 0.539 80 P HA 0.012 nan 4.420 nan 0.000 0.240 80 P C -0.496 176.459 177.300 -0.575 0.000 1.190 80 P CA 0.591 63.422 63.100 -0.449 0.000 0.781 80 P CB 0.033 31.402 31.700 -0.552 0.000 0.931 81 F N 1.934 121.622 119.950 -0.438 0.000 2.515 81 F HA 0.212 4.738 4.527 -0.001 0.000 0.353 81 F C 0.992 177.009 175.800 0.362 0.000 1.213 81 F CA -1.102 56.839 58.000 -0.098 0.000 1.194 81 F CB -0.749 38.156 39.000 -0.158 0.000 1.488 81 F HN -0.152 nan 8.300 nan 0.000 0.619 82 I N 1.192 121.974 120.570 0.352 0.000 2.392 82 I HA 0.517 4.687 4.170 -0.001 0.000 0.295 82 I C -2.594 173.652 176.117 0.215 0.000 0.985 82 I CA -2.794 58.685 61.300 0.299 0.000 1.221 82 I CB 1.175 39.287 38.000 0.187 0.000 1.366 82 I HN 0.125 nan 8.210 nan 0.000 0.467 83 P HA -0.085 nan 4.420 nan 0.000 0.261 83 P C -0.432 176.902 177.300 0.056 0.000 1.158 83 P CA 0.779 63.904 63.100 0.040 0.000 0.758 83 P CB 0.156 31.856 31.700 -0.000 0.000 0.763 84 D N -0.597 119.828 120.400 0.041 0.000 3.059 84 D HA -0.204 4.436 4.640 -0.001 0.000 0.222 84 D C 0.252 176.591 176.300 0.066 0.000 1.185 84 D CA 1.375 55.400 54.000 0.041 0.000 0.904 84 D CB -0.892 39.920 40.800 0.019 0.000 1.122 84 D HN 0.435 nan 8.370 nan 0.000 0.410 85 Q N -0.708 119.160 119.800 0.113 0.000 2.199 85 Q HA 0.554 4.893 4.340 -0.001 0.000 0.232 85 Q C -2.245 173.855 176.000 0.166 0.000 0.969 85 Q CA -1.327 54.552 55.803 0.126 0.000 0.925 85 Q CB 0.685 29.509 28.738 0.144 0.000 1.198 85 Q HN 0.107 nan 8.270 nan 0.000 0.494 86 P HA 0.431 nan 4.420 nan 0.000 0.287 86 P C -1.184 176.241 177.300 0.208 0.000 1.270 86 P CA -0.442 62.707 63.100 0.082 0.000 0.844 86 P CB 0.636 32.350 31.700 0.023 0.000 1.068 87 F N -0.988 118.995 119.950 0.054 0.000 2.654 87 F HA 0.569 5.095 4.527 -0.000 0.000 0.314 87 F C -1.284 174.566 175.800 0.083 0.000 1.116 87 F CA -1.194 56.854 58.000 0.079 0.000 1.017 87 F CB 1.635 40.727 39.000 0.154 0.000 1.285 87 F HN 0.211 nan 8.300 nan 0.000 0.448 88 R N 3.416 124.045 120.500 0.215 0.000 2.358 88 R HA 0.719 5.059 4.340 -0.001 0.000 0.309 88 R C -2.049 174.401 176.300 0.251 0.000 1.026 88 R CA -0.760 55.412 56.100 0.120 0.000 0.909 88 R CB 1.428 31.745 30.300 0.029 0.000 1.153 88 R HN 0.563 nan 8.270 nan 0.000 0.515 89 V N 3.369 123.495 119.914 0.353 0.000 2.461 89 V HA 0.203 4.323 4.120 -0.001 0.000 0.275 89 V C 0.160 176.371 176.094 0.194 0.000 1.047 89 V CA -0.183 62.308 62.300 0.319 0.000 0.955 89 V CB 1.141 33.210 31.823 0.410 0.000 0.988 89 V HN 0.763 nan 8.190 nan 0.000 0.471 90 E N 5.005 125.316 120.200 0.186 0.000 2.199 90 E HA 0.546 4.895 4.350 -0.001 0.000 0.265 90 E C -1.130 175.591 176.600 0.202 0.000 0.882 90 E CA -0.520 55.971 56.400 0.152 0.000 0.759 90 E CB 2.463 32.212 29.700 0.082 0.000 1.148 90 E HN 0.563 nan 8.360 nan 0.000 0.412 91 I N 4.252 124.897 120.570 0.126 0.000 2.371 91 I HA 0.178 4.347 4.170 -0.001 0.000 0.282 91 I C -0.737 175.488 176.117 0.180 0.000 1.031 91 I CA -0.847 60.514 61.300 0.101 0.000 1.180 91 I CB 0.718 38.685 38.000 -0.054 0.000 1.336 91 I HN 0.274 nan 8.210 nan 0.000 0.467 92 L N 7.571 128.959 121.223 0.276 0.000 2.290 92 L HA 0.407 4.747 4.340 -0.001 0.000 0.284 92 L C -0.354 176.702 176.870 0.311 0.000 1.078 92 L CA 0.146 55.143 54.840 0.262 0.000 0.815 92 L CB 1.178 43.423 42.059 0.311 0.000 1.162 92 L HN 0.716 nan 8.230 nan 0.000 0.435 93 C N 6.015 125.484 119.300 0.282 0.000 2.330 93 C HA 0.626 5.086 4.460 -0.001 0.000 0.344 93 C C -0.035 175.017 174.990 0.103 0.000 1.273 93 C CA -0.349 58.820 59.018 0.252 0.000 1.879 93 C CB -0.344 27.560 27.740 0.273 0.000 2.376 93 C HN 0.960 nan 8.230 nan 0.000 0.534 94 E N 1.989 122.206 120.200 0.027 0.000 2.359 94 E HA 0.205 4.555 4.350 -0.001 0.000 0.266 94 E C 0.004 176.633 176.600 0.048 0.000 0.920 94 E CA -0.579 55.836 56.400 0.026 0.000 0.788 94 E CB 1.315 31.003 29.700 -0.021 0.000 1.279 94 E HN 0.852 nan 8.360 nan 0.000 0.438 95 H N 1.955 121.027 119.070 0.003 0.000 2.319 95 H HA -0.085 4.471 4.556 -0.001 0.000 0.297 95 H C -0.861 174.514 175.328 0.077 0.000 1.097 95 H CA 2.684 58.745 56.048 0.023 0.000 1.285 95 H CB -0.203 29.565 29.762 0.009 0.000 1.368 95 H HN 0.296 nan 8.280 nan 0.000 0.495 96 P HA 0.077 nan 4.420 nan 0.000 0.252 96 P C -0.524 176.489 177.300 -0.479 0.000 1.218 96 P CA 0.608 63.687 63.100 -0.035 0.000 0.807 96 P CB 0.642 32.397 31.700 0.091 0.000 1.072 97 R N -2.045 117.981 120.500 -0.791 0.000 2.741 97 R HA 0.412 4.751 4.340 -0.001 0.000 0.276 97 R C -1.698 174.103 176.300 -0.832 0.000 1.028 97 R CA -0.777 54.608 56.100 -1.193 0.000 0.865 97 R CB -0.061 29.454 30.300 -1.307 0.000 1.268 97 R HN -0.306 nan 8.270 nan 0.000 0.475 98 F N 0.706 120.426 119.950 -0.384 0.000 2.397 98 F HA 0.581 5.107 4.527 -0.001 0.000 0.331 98 F C 0.545 176.261 175.800 -0.140 0.000 1.090 98 F CA -0.629 57.314 58.000 -0.095 0.000 1.065 98 F CB 1.503 40.533 39.000 0.050 0.000 1.184 98 F HN 0.162 nan 8.300 nan 0.000 0.499 99 R N 1.859 122.413 120.500 0.090 0.000 2.439 99 R HA 0.605 4.945 4.340 -0.001 0.000 0.310 99 R C -1.581 174.570 176.300 -0.249 0.000 0.955 99 R CA -0.815 55.190 56.100 -0.158 0.000 0.853 99 R CB 2.032 32.259 30.300 -0.122 0.000 1.171 99 R HN 0.364 nan 8.270 nan 0.000 0.449 100 V N 4.261 123.826 119.914 -0.582 0.000 2.532 100 V HA 0.535 4.655 4.120 -0.001 0.000 0.295 100 V C -0.478 175.212 176.094 -0.672 0.000 1.041 100 V CA -0.434 61.546 62.300 -0.533 0.000 0.926 100 V CB 1.003 32.333 31.823 -0.821 0.000 0.992 100 V HN 0.497 nan 8.190 nan 0.000 0.457 101 F N 2.510 122.363 119.950 -0.161 0.000 2.588 101 F HA 0.758 5.284 4.527 -0.000 0.000 0.314 101 F C -0.171 175.619 175.800 -0.017 0.000 1.069 101 F CA -0.994 56.956 58.000 -0.084 0.000 0.931 101 F CB 2.170 41.139 39.000 -0.050 0.000 1.260 101 F HN 0.282 nan 8.300 nan 0.000 0.465 102 V N 2.465 122.507 119.914 0.214 0.000 2.612 102 V HA 0.394 4.513 4.120 -0.001 0.000 0.301 102 V C -0.925 175.314 176.094 0.242 0.000 1.059 102 V CA -0.622 61.784 62.300 0.178 0.000 0.886 102 V CB 1.409 33.239 31.823 0.012 0.000 1.007 102 V HN 0.824 nan 8.190 nan 0.000 0.426 103 D N 4.752 125.283 120.400 0.219 0.000 2.837 103 D HA -0.189 4.451 4.640 -0.001 0.000 0.230 103 D C 1.134 177.508 176.300 0.122 0.000 1.152 103 D CA 1.705 55.837 54.000 0.219 0.000 0.736 103 D CB -1.244 39.745 40.800 0.315 0.000 1.084 103 D HN 1.769 nan 8.370 nan 0.000 0.429 104 G N -0.435 108.393 108.800 0.046 0.000 2.179 104 G HA2 -0.319 3.640 3.960 -0.001 0.000 0.260 104 G HA3 -0.319 3.640 3.960 -0.001 0.000 0.260 104 G C 0.079 174.911 174.900 -0.113 0.000 0.977 104 G CA 0.491 45.529 45.100 -0.103 0.000 0.641 104 G HN 0.641 nan 8.290 nan 0.000 0.533 105 H N 0.499 119.685 119.070 0.194 0.000 2.488 105 H HA 0.419 4.974 4.556 -0.001 0.000 0.322 105 H C 0.436 175.842 175.328 0.130 0.000 1.078 105 H CA -0.369 55.786 56.048 0.179 0.000 1.260 105 H CB 1.254 31.103 29.762 0.145 0.000 1.425 105 H HN 0.436 nan 8.280 nan 0.000 0.471 106 Q N 2.685 122.568 119.800 0.138 0.000 2.332 106 Q HA 0.096 4.436 4.340 -0.001 0.000 0.263 106 Q C 0.320 176.185 176.000 -0.225 0.000 0.979 106 Q CA -0.128 55.493 55.803 -0.303 0.000 0.885 106 Q CB 0.726 29.237 28.738 -0.379 0.000 1.218 106 Q HN 0.674 nan 8.270 nan 0.000 0.405 107 L N 4.063 125.069 121.223 -0.362 0.000 2.577 107 L HA 0.342 4.681 4.340 -0.001 0.000 0.225 107 L C -0.311 176.561 176.870 0.004 0.000 1.053 107 L CA 0.018 54.745 54.840 -0.188 0.000 0.866 107 L CB 0.409 42.414 42.059 -0.089 0.000 1.132 107 L HN 0.710 nan 8.230 nan 0.000 0.486 108 F N -3.732 116.117 119.950 -0.169 0.000 3.032 108 F HA 0.428 4.955 4.527 -0.001 0.000 0.331 108 F C -2.025 173.731 175.800 -0.072 0.000 1.125 108 F CA -1.541 56.404 58.000 -0.091 0.000 0.873 108 F CB 0.402 39.384 39.000 -0.031 0.000 1.374 108 F HN -0.331 nan 8.300 nan 0.000 0.452 109 D N 0.628 121.148 120.400 0.201 0.000 2.299 109 D HA 0.520 5.159 4.640 -0.001 0.000 0.243 109 D C -1.776 174.777 176.300 0.421 0.000 0.982 109 D CA -0.082 53.999 54.000 0.134 0.000 0.924 109 D CB 2.704 43.527 40.800 0.038 0.000 1.238 109 D HN 0.572 nan 8.370 nan 0.000 0.484 110 F N 1.928 121.966 119.950 0.147 0.000 2.659 110 F HA 0.270 4.797 4.527 -0.000 0.000 0.342 110 F C -1.279 174.546 175.800 0.041 0.000 1.168 110 F CA -0.736 57.405 58.000 0.236 0.000 1.003 110 F CB 0.598 39.797 39.000 0.332 0.000 1.267 110 F HN 0.147 nan 8.300 nan 0.000 0.463 111 Y N 4.617 124.702 120.300 -0.358 0.000 2.411 111 Y HA 0.188 4.738 4.550 -0.000 0.000 0.333 111 Y C 0.892 176.577 175.900 -0.359 0.000 1.186 111 Y CA -0.084 57.792 58.100 -0.372 0.000 1.381 111 Y CB 0.209 38.507 38.460 -0.270 0.000 1.273 111 Y HN 0.393 nan 8.280 nan 0.000 0.546 112 H N 3.896 122.936 119.070 -0.050 0.000 3.034 112 H HA 0.061 4.616 4.556 -0.000 0.000 0.324 112 H C 0.574 175.906 175.328 0.006 0.000 1.015 112 H CA 0.651 56.680 56.048 -0.032 0.000 1.429 112 H CB 0.744 30.407 29.762 -0.164 0.000 1.429 112 H HN 0.735 nan 8.280 nan 0.000 0.585 113 R N 2.203 122.836 120.500 0.221 0.000 2.194 113 R HA 0.280 4.620 4.340 -0.001 0.000 0.194 113 R C 0.500 176.876 176.300 0.127 0.000 0.985 113 R CA 0.052 56.233 56.100 0.135 0.000 1.104 113 R CB 0.731 31.123 30.300 0.154 0.000 1.092 113 R HN 0.412 nan 8.270 nan 0.000 0.555 114 I N 2.864 123.534 120.570 0.167 0.000 2.322 114 I HA -0.005 4.165 4.170 -0.001 0.000 0.292 114 I C 0.851 176.972 176.117 0.008 0.000 1.060 114 I CA -0.150 61.206 61.300 0.093 0.000 1.309 114 I CB 1.436 39.505 38.000 0.115 0.000 1.415 114 I HN 0.180 nan 8.210 nan 0.000 0.492 115 Q N 3.084 122.872 119.800 -0.020 0.000 2.172 115 Q HA -0.016 4.324 4.340 -0.001 0.000 0.200 115 Q C 0.704 176.628 176.000 -0.126 0.000 0.964 115 Q CA 0.922 56.674 55.803 -0.084 0.000 0.855 115 Q CB -0.195 28.521 28.738 -0.037 0.000 0.918 115 Q HN 0.557 nan 8.270 nan 0.000 0.444 116 T N 3.012 117.522 114.554 -0.074 0.000 3.455 116 T HA 0.228 4.578 4.350 -0.001 0.000 0.286 116 T C 1.544 176.194 174.700 -0.084 0.000 1.157 116 T CA -0.095 61.966 62.100 -0.065 0.000 1.090 116 T CB -0.198 68.655 68.868 -0.025 0.000 1.112 116 T HN 0.140 nan 8.240 nan 0.000 0.779 117 L N 1.474 122.604 121.223 -0.155 0.000 2.127 117 L HA -0.166 4.173 4.340 -0.001 0.000 0.211 117 L C 2.859 179.694 176.870 -0.060 0.000 1.089 117 L CA 1.338 56.081 54.840 -0.161 0.000 0.757 117 L CB -0.885 41.019 42.059 -0.259 0.000 0.899 117 L HN 0.606 nan 8.230 nan 0.000 0.434 118 S N 0.279 115.953 115.700 -0.044 0.000 2.419 118 S HA -0.147 4.323 4.470 -0.001 0.000 0.233 118 S C 2.113 176.711 174.600 -0.004 0.000 1.016 118 S CA 0.841 59.032 58.200 -0.015 0.000 0.974 118 S CB -0.380 62.816 63.200 -0.007 0.000 0.786 118 S HN 0.384 nan 8.310 nan 0.000 0.492 119 A N 1.419 124.236 122.820 -0.004 0.000 2.066 119 A HA 0.328 4.648 4.320 -0.001 0.000 0.218 119 A C 1.159 178.750 177.584 0.012 0.000 1.157 119 A CA 0.294 52.336 52.037 0.008 0.000 0.670 119 A CB -0.672 18.334 19.000 0.009 0.000 0.804 119 A HN 0.614 nan 8.150 nan 0.000 0.453 120 I N 1.911 122.491 120.570 0.017 0.000 2.357 120 I HA 0.022 4.192 4.170 -0.001 0.000 0.300 120 I C 0.145 176.257 176.117 -0.010 0.000 1.159 120 I CA -0.025 61.294 61.300 0.031 0.000 1.339 120 I CB 0.283 38.344 38.000 0.102 0.000 1.458 120 I HN 0.344 nan 8.210 nan 0.000 0.577 121 D N 2.605 122.979 120.400 -0.044 0.000 2.513 121 D HA 0.057 4.696 4.640 -0.001 0.000 0.222 121 D C 0.413 176.583 176.300 -0.217 0.000 1.210 121 D CA -0.121 53.791 54.000 -0.148 0.000 0.825 121 D CB 0.492 41.215 40.800 -0.127 0.000 1.037 121 D HN 0.400 nan 8.370 nan 0.000 0.506 122 T N -1.370 113.120 114.554 -0.107 0.000 2.894 122 T HA 0.566 4.915 4.350 -0.001 0.000 0.309 122 T C -1.401 173.257 174.700 -0.070 0.000 1.208 122 T CA -0.932 61.112 62.100 -0.094 0.000 1.016 122 T CB 1.895 70.734 68.868 -0.049 0.000 1.192 122 T HN 0.119 nan 8.240 nan 0.000 0.491 123 I N 2.394 122.925 120.570 -0.066 0.000 2.433 123 I HA 0.620 4.789 4.170 -0.001 0.000 0.292 123 I C -0.957 175.135 176.117 -0.042 0.000 1.001 123 I CA -0.833 60.453 61.300 -0.023 0.000 1.119 123 I CB 1.275 39.309 38.000 0.057 0.000 1.289 123 I HN 0.674 nan 8.210 nan 0.000 0.438 124 K N 8.268 128.666 120.400 -0.004 0.000 2.323 124 K HA 0.638 4.958 4.320 -0.001 0.000 0.259 124 K C -1.346 175.318 176.600 0.107 0.000 0.947 124 K CA -0.547 55.746 56.287 0.010 0.000 0.819 124 K CB 2.349 34.838 32.500 -0.017 0.000 1.109 124 K HN 0.509 nan 8.250 nan 0.000 0.429 125 I N 3.123 123.818 120.570 0.209 0.000 2.545 125 I HA 0.408 4.577 4.170 -0.001 0.000 0.292 125 I C -0.475 175.772 176.117 0.216 0.000 1.040 125 I CA -0.832 60.614 61.300 0.244 0.000 1.068 125 I CB 1.901 40.089 38.000 0.314 0.000 1.251 125 I HN 0.761 nan 8.210 nan 0.000 0.424 126 N N 3.670 122.490 118.700 0.199 0.000 3.308 126 N HA 0.710 5.449 4.740 -0.001 0.000 0.276 126 N C -0.393 175.244 175.510 0.212 0.000 1.533 126 N CA -0.004 53.147 53.050 0.167 0.000 0.878 126 N CB 1.508 40.065 38.487 0.117 0.000 1.566 126 N HN 0.917 nan 8.380 nan 0.000 0.546 127 G N -0.234 108.669 108.800 0.173 0.000 2.500 127 G HA2 -0.106 3.854 3.960 -0.001 0.000 0.209 127 G HA3 -0.106 3.854 3.960 -0.001 0.000 0.209 127 G C -1.822 173.187 174.900 0.181 0.000 1.283 127 G CA -0.223 45.008 45.100 0.219 0.000 0.960 127 G HN 0.745 nan 8.290 nan 0.000 0.528 128 D N 1.749 122.284 120.400 0.225 0.000 2.551 128 D HA 0.467 5.107 4.640 -0.001 0.000 0.223 128 D C 0.787 177.085 176.300 -0.003 0.000 1.144 128 D CA 1.084 55.146 54.000 0.103 0.000 1.025 128 D CB -0.116 40.733 40.800 0.081 0.000 1.085 128 D HN 0.952 nan 8.370 nan 0.000 0.506 129 L N -2.151 119.040 121.223 -0.054 0.000 2.940 129 L HA 0.446 4.786 4.340 -0.001 0.000 0.270 129 L C -1.898 174.934 176.870 -0.064 0.000 1.030 129 L CA -0.997 53.765 54.840 -0.129 0.000 0.928 129 L CB 2.207 44.021 42.059 -0.409 0.000 1.506 129 L HN -0.185 nan 8.230 nan 0.000 0.405 130 Q N 1.482 121.246 119.800 -0.059 0.000 2.340 130 Q HA 0.635 4.975 4.340 -0.001 0.000 0.268 130 Q C -1.311 174.618 176.000 -0.118 0.000 1.031 130 Q CA -0.747 55.013 55.803 -0.072 0.000 0.804 130 Q CB 2.838 31.537 28.738 -0.065 0.000 1.286 130 Q HN 0.586 nan 8.270 nan 0.000 0.448 131 I N 1.621 122.105 120.570 -0.144 0.000 2.325 131 I HA 0.082 4.251 4.170 -0.001 0.000 0.291 131 I C 1.175 177.165 176.117 -0.213 0.000 1.019 131 I CA 0.082 61.253 61.300 -0.214 0.000 1.302 131 I CB 1.478 39.291 38.000 -0.312 0.000 1.401 131 I HN 0.689 nan 8.210 nan 0.000 0.485 132 T N 5.583 120.004 114.554 -0.222 0.000 3.015 132 T HA 0.160 4.510 4.350 -0.001 0.000 0.250 132 T C 0.384 174.986 174.700 -0.164 0.000 1.057 132 T CA 0.484 62.477 62.100 -0.177 0.000 1.066 132 T CB 0.166 68.932 68.868 -0.170 0.000 0.959 132 T HN 0.708 nan 8.240 nan 0.000 0.488 133 K N -0.138 120.152 120.400 -0.185 0.000 2.578 133 K HA 0.625 4.944 4.320 -0.001 0.000 0.287 133 K C -1.822 174.691 176.600 -0.146 0.000 1.010 133 K CA -1.181 55.019 56.287 -0.145 0.000 0.889 133 K CB 1.114 33.546 32.500 -0.113 0.000 1.514 133 K HN -0.025 nan 8.250 nan 0.000 0.424 134 L N 0.000 121.167 121.223 -0.094 0.000 2.949 134 L HA 0.000 4.340 4.340 -0.001 0.000 0.249 134 L CA 0.000 54.811 54.840 -0.048 0.000 0.813 134 L CB 0.000 42.044 42.059 -0.025 0.000 0.961 134 L HN 0.000 nan 8.230 nan 0.000 0.502