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 1e67_1_A DATA FIRST_RESID 1 DATA SEQUENCE AEcSVDIQGN DQMQFNTNAI TVDKScKQFT VNLSHPGNLP KNVMGHNWVL DATA SEQUENCE STAADMQGVV TDGMASGLDK DYLKPDDSRV IAHTKLIGSG EKDSVTFDVS DATA SEQUENCE KLKEGEQYMF FCTFPGHSAL MKGTLTLK 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 0.000 177.546 177.584 -0.063 0.000 1.274 1 A CA 0.000 52.000 52.037 -0.062 0.000 0.836 1 A CB 0.000 18.945 19.000 -0.091 0.000 0.831 2 E N 0.152 120.306 120.200 -0.076 0.000 2.166 2 E HA 0.374 4.724 4.350 -0.001 0.000 0.279 2 E C -0.228 176.298 176.600 -0.123 0.000 1.095 2 E CA 0.425 56.783 56.400 -0.070 0.000 0.888 2 E CB -0.128 29.535 29.700 -0.062 0.000 1.041 2 E HN 0.979 nan 8.360 nan 0.000 0.414 3 c N 3.430 121.978 118.600 -0.086 0.000 4.259 3 c HA -0.203 4.367 4.570 -0.001 0.000 0.294 3 c C 0.263 173.975 174.090 -0.631 0.000 1.459 3 c CA 1.004 57.245 56.329 -0.147 0.000 2.016 3 c CB -3.268 39.172 42.510 -0.118 0.000 1.274 3 c HN 0.747 nan 8.230 nan 0.000 0.792 4 S N -2.551 112.747 115.700 -0.670 0.000 2.588 4 S HA 0.820 5.289 4.470 -0.001 0.000 0.269 4 S C -1.173 173.091 174.600 -0.560 0.000 1.157 4 S CA -0.300 57.361 58.200 -0.897 0.000 0.824 4 S CB 2.255 65.147 63.200 -0.512 0.000 1.126 4 S HN 1.257 nan 8.310 nan 0.000 0.464 5 V N 0.838 120.457 119.914 -0.493 0.000 2.932 5 V HA 0.575 4.695 4.120 -0.001 0.000 0.307 5 V C -2.056 173.882 176.094 -0.260 0.000 1.147 5 V CA -0.570 61.584 62.300 -0.243 0.000 0.951 5 V CB 2.169 33.948 31.823 -0.073 0.000 1.031 5 V HN 1.048 nan 8.190 nan 0.000 0.426 6 D N 5.343 125.636 120.400 -0.178 0.000 2.217 6 D HA 0.581 5.221 4.640 -0.001 0.000 0.243 6 D C -0.501 175.721 176.300 -0.130 0.000 1.054 6 D CA 0.231 54.140 54.000 -0.152 0.000 0.838 6 D CB 2.380 43.120 40.800 -0.100 0.000 1.162 6 D HN 0.647 nan 8.370 nan 0.000 0.472 7 I N 0.440 120.929 120.570 -0.136 0.000 2.769 7 I HA 0.302 4.472 4.170 -0.001 0.000 0.298 7 I C -1.462 174.663 176.117 0.013 0.000 1.128 7 I CA -0.580 60.664 61.300 -0.094 0.000 1.031 7 I CB 1.987 39.835 38.000 -0.253 0.000 1.235 7 I HN 0.124 nan 8.210 nan 0.000 0.423 8 Q N 4.083 123.939 119.800 0.093 0.000 2.365 8 Q HA 0.640 4.980 4.340 -0.001 0.000 0.269 8 Q C -0.787 175.336 176.000 0.204 0.000 1.061 8 Q CA -0.946 54.937 55.803 0.132 0.000 0.816 8 Q CB 2.377 31.170 28.738 0.092 0.000 1.325 8 Q HN 0.828 nan 8.270 nan 0.000 0.446 9 G N 1.767 110.644 108.800 0.129 0.000 2.574 9 G HA2 0.445 4.404 3.960 -0.001 0.000 0.306 9 G HA3 0.445 4.404 3.960 -0.001 0.000 0.306 9 G C -0.814 173.971 174.900 -0.192 0.000 1.334 9 G CA -0.447 44.568 45.100 -0.141 0.000 0.954 9 G HN 0.624 nan 8.290 nan 0.000 0.500 10 N N 0.537 119.132 118.700 -0.175 0.000 2.671 10 N HA 0.317 5.056 4.740 -0.001 0.000 0.303 10 N C 0.092 175.622 175.510 0.032 0.000 1.277 10 N CA -1.011 52.024 53.050 -0.026 0.000 0.933 10 N CB 1.016 39.509 38.487 0.009 0.000 1.190 10 N HN 0.098 nan 8.380 nan 0.000 0.600 11 D N -1.183 119.275 120.400 0.097 0.000 2.378 11 D HA -0.024 4.616 4.640 -0.001 0.000 0.227 11 D C 0.144 176.454 176.300 0.017 0.000 1.012 11 D CA 0.836 54.891 54.000 0.092 0.000 0.905 11 D CB -0.048 40.809 40.800 0.096 0.000 0.895 11 D HN 0.476 nan 8.370 nan 0.000 0.532 12 Q N -0.560 119.227 119.800 -0.022 0.000 2.204 12 Q HA 0.290 4.630 4.340 -0.001 0.000 0.209 12 Q C 0.228 176.152 176.000 -0.126 0.000 0.861 12 Q CA -0.172 55.598 55.803 -0.054 0.000 0.971 12 Q CB -0.096 28.618 28.738 -0.039 0.000 1.095 12 Q HN 0.131 nan 8.270 nan 0.000 0.486 13 M N 0.211 119.695 119.600 -0.193 0.000 2.298 13 M HA -0.305 4.175 4.480 -0.001 0.000 0.196 13 M C -1.023 175.049 176.300 -0.380 0.000 0.531 13 M CA 0.861 55.929 55.300 -0.386 0.000 0.459 13 M CB -1.812 30.509 32.600 -0.464 0.000 1.279 13 M HN 0.249 nan 8.290 nan 0.000 0.915 14 Q N -0.372 119.214 119.800 -0.356 0.000 2.372 14 Q HA 0.738 5.077 4.340 -0.001 0.000 0.273 14 Q C -0.959 174.898 176.000 -0.239 0.000 1.078 14 Q CA -0.733 54.922 55.803 -0.247 0.000 0.806 14 Q CB 2.116 30.797 28.738 -0.096 0.000 1.332 14 Q HN 0.208 nan 8.270 nan 0.000 0.435 15 F N 1.648 121.569 119.950 -0.048 0.000 2.399 15 F HA 0.215 4.741 4.527 -0.001 0.000 0.328 15 F C 1.381 177.210 175.800 0.048 0.000 1.084 15 F CA -0.940 57.072 58.000 0.020 0.000 1.053 15 F CB 0.810 39.917 39.000 0.178 0.000 1.209 15 F HN 0.581 nan 8.300 nan 0.000 0.502 16 N N -0.495 118.362 118.700 0.263 0.000 2.322 16 N HA 0.000 4.740 4.740 -0.001 0.000 0.194 16 N C -0.087 175.511 175.510 0.147 0.000 1.126 16 N CA 0.274 53.416 53.050 0.153 0.000 0.845 16 N CB 0.348 38.894 38.487 0.098 0.000 0.976 16 N HN 0.518 nan 8.380 nan 0.000 0.475 17 T N 0.108 114.787 114.554 0.207 0.000 2.883 17 T HA 0.408 4.757 4.350 -0.001 0.000 0.301 17 T C -0.909 174.004 174.700 0.356 0.000 1.158 17 T CA -0.677 61.548 62.100 0.208 0.000 1.007 17 T CB 1.027 69.975 68.868 0.134 0.000 1.186 17 T HN 0.329 nan 8.240 nan 0.000 0.499 18 N N 1.014 119.901 118.700 0.310 0.000 2.184 18 N HA 0.511 5.250 4.740 -0.001 0.000 0.234 18 N C -0.625 175.025 175.510 0.235 0.000 1.282 18 N CA -0.318 52.898 53.050 0.277 0.000 0.877 18 N CB 1.181 39.752 38.487 0.141 0.000 1.184 18 N HN 0.629 nan 8.380 nan 0.000 0.510 19 A N 0.494 123.508 122.820 0.323 0.000 2.465 19 A HA 0.704 5.024 4.320 -0.001 0.000 0.292 19 A C -1.521 176.234 177.584 0.286 0.000 1.041 19 A CA -0.574 51.620 52.037 0.261 0.000 0.718 19 A CB 0.942 20.029 19.000 0.144 0.000 1.266 19 A HN 0.203 nan 8.150 nan 0.000 0.403 20 I N 1.679 122.436 120.570 0.311 0.000 2.498 20 I HA 0.460 4.629 4.170 -0.001 0.000 0.290 20 I C -0.301 175.867 176.117 0.084 0.000 1.032 20 I CA -0.424 60.977 61.300 0.168 0.000 1.073 20 I CB 2.742 40.815 38.000 0.122 0.000 1.251 20 I HN 0.578 nan 8.210 nan 0.000 0.426 21 T N 5.227 119.795 114.554 0.024 0.000 2.797 21 T HA 0.525 4.874 4.350 -0.001 0.000 0.279 21 T C -0.389 174.238 174.700 -0.121 0.000 0.991 21 T CA -0.494 61.598 62.100 -0.013 0.000 0.979 21 T CB 1.806 70.691 68.868 0.027 0.000 0.943 21 T HN 0.174 nan 8.240 nan 0.000 0.444 22 V N 3.330 123.129 119.914 -0.191 0.000 2.409 22 V HA 0.332 4.452 4.120 -0.001 0.000 0.291 22 V C -0.072 175.971 176.094 -0.084 0.000 1.020 22 V CA -0.974 61.152 62.300 -0.290 0.000 0.848 22 V CB 1.747 33.275 31.823 -0.490 0.000 0.990 22 V HN 0.822 nan 8.190 nan 0.000 0.430 23 D N 3.548 123.943 120.400 -0.009 0.000 2.350 23 D HA 0.185 4.824 4.640 -0.001 0.000 0.249 23 D C 1.081 177.382 176.300 0.002 0.000 1.119 23 D CA -0.118 53.887 54.000 0.008 0.000 0.886 23 D CB 1.472 42.288 40.800 0.027 0.000 1.195 23 D HN 0.469 nan 8.370 nan 0.000 0.437 24 K N 1.087 121.489 120.400 0.003 0.000 2.211 24 K HA -0.090 4.229 4.320 -0.001 0.000 0.204 24 K C 1.848 178.449 176.600 0.003 0.000 1.047 24 K CA 0.994 57.283 56.287 0.004 0.000 0.935 24 K CB 0.079 32.586 32.500 0.011 0.000 0.728 24 K HN 0.309 nan 8.250 nan 0.000 0.452 25 S N 0.759 116.461 115.700 0.005 0.000 2.442 25 S HA -0.087 4.382 4.470 -0.001 0.000 0.236 25 S C 0.969 175.567 174.600 -0.004 0.000 1.007 25 S CA 0.370 58.570 58.200 0.001 0.000 0.965 25 S CB -0.386 62.815 63.200 0.002 0.000 0.773 25 S HN 0.295 nan 8.310 nan 0.000 0.504 26 c N 2.917 121.517 118.600 0.001 0.000 2.634 26 c HA 0.184 4.753 4.570 -0.001 0.000 0.418 26 c C 1.774 175.848 174.090 -0.026 0.000 1.373 26 c CA -0.465 55.860 56.329 -0.007 0.000 1.756 26 c CB 0.095 42.622 42.510 0.029 0.000 2.589 26 c HN 0.394 nan 8.230 nan 0.000 0.602 27 K N 0.799 121.176 120.400 -0.038 0.000 2.062 27 K HA -0.014 4.305 4.320 -0.001 0.000 0.205 27 K C 0.748 177.306 176.600 -0.069 0.000 1.051 27 K CA 1.424 57.685 56.287 -0.042 0.000 0.941 27 K CB 0.030 32.507 32.500 -0.039 0.000 0.719 27 K HN 0.748 nan 8.250 nan 0.000 0.440 28 Q N -1.675 118.065 119.800 -0.101 0.000 2.484 28 Q HA 0.474 4.813 4.340 -0.001 0.000 0.285 28 Q C -1.509 174.369 176.000 -0.202 0.000 1.097 28 Q CA -0.916 54.782 55.803 -0.174 0.000 0.802 28 Q CB 2.347 30.992 28.738 -0.154 0.000 1.444 28 Q HN 0.008 nan 8.270 nan 0.000 0.429 29 F N 0.115 119.715 119.950 -0.584 0.000 2.561 29 F HA 0.489 5.016 4.527 -0.000 0.000 0.313 29 F C -1.131 174.360 175.800 -0.517 0.000 1.126 29 F CA -0.227 57.434 58.000 -0.564 0.000 0.918 29 F CB 2.142 40.723 39.000 -0.698 0.000 1.199 29 F HN 0.340 nan 8.300 nan 0.000 0.444 30 T N 5.341 119.390 114.554 -0.842 0.000 2.797 30 T HA 0.611 4.960 4.350 -0.001 0.000 0.279 30 T C -1.074 173.238 174.700 -0.647 0.000 0.991 30 T CA -0.539 61.233 62.100 -0.546 0.000 0.979 30 T CB 1.576 70.195 68.868 -0.415 0.000 0.943 30 T HN 0.340 nan 8.240 nan 0.000 0.444 31 V N 4.637 124.288 119.914 -0.437 0.000 2.459 31 V HA 0.448 4.568 4.120 -0.001 0.000 0.295 31 V C -0.252 175.604 176.094 -0.397 0.000 1.029 31 V CA -0.996 60.973 62.300 -0.551 0.000 0.874 31 V CB 1.636 32.849 31.823 -1.016 0.000 0.985 31 V HN 0.801 nan 8.190 nan 0.000 0.438 32 N N 4.367 122.869 118.700 -0.330 0.000 2.518 32 N HA 0.407 5.147 4.740 -0.001 0.000 0.254 32 N C -1.005 174.408 175.510 -0.162 0.000 0.979 32 N CA -0.458 52.470 53.050 -0.203 0.000 0.930 32 N CB 2.506 40.897 38.487 -0.161 0.000 1.152 32 N HN 0.476 nan 8.380 nan 0.000 0.505 33 L N 2.377 123.541 121.223 -0.100 0.000 2.312 33 L HA 0.476 4.816 4.340 -0.001 0.000 0.281 33 L C 0.096 176.999 176.870 0.056 0.000 1.070 33 L CA -0.032 54.802 54.840 -0.010 0.000 0.805 33 L CB 1.066 43.168 42.059 0.072 0.000 1.174 33 L HN 0.545 nan 8.230 nan 0.000 0.434 34 S N 2.442 118.200 115.700 0.096 0.000 2.595 34 S HA 0.518 4.988 4.470 -0.001 0.000 0.281 34 S C -1.080 173.654 174.600 0.223 0.000 1.117 34 S CA -0.724 57.555 58.200 0.131 0.000 0.873 34 S CB 1.468 64.717 63.200 0.082 0.000 1.108 34 S HN 0.752 nan 8.310 nan 0.000 0.477 35 H N 2.398 121.531 119.070 0.105 0.000 2.791 35 H HA 0.511 5.066 4.556 -0.000 0.000 0.272 35 H C -2.892 172.483 175.328 0.078 0.000 1.188 35 H CA -2.090 54.036 56.048 0.130 0.000 1.436 35 H CB 1.041 30.882 29.762 0.131 0.000 1.467 35 H HN 0.482 nan 8.280 nan 0.000 0.500 36 P HA 0.317 nan 4.420 nan 0.000 0.268 36 P C 0.521 177.972 177.300 0.251 0.000 1.208 36 P CA 0.863 64.077 63.100 0.189 0.000 0.777 36 P CB 1.345 33.119 31.700 0.123 0.000 0.875 37 G N 2.160 111.033 108.800 0.121 0.000 2.306 37 G HA2 -0.123 3.836 3.960 -0.001 0.000 0.262 37 G HA3 -0.123 3.836 3.960 -0.001 0.000 0.262 37 G C -0.218 174.690 174.900 0.013 0.000 1.263 37 G CA -0.084 45.072 45.100 0.092 0.000 1.088 37 G HN 0.478 nan 8.290 nan 0.000 0.489 38 N N -0.915 117.785 118.700 0.000 0.000 2.067 38 N HA 0.308 5.048 4.740 -0.001 0.000 0.227 38 N C 0.221 175.700 175.510 -0.051 0.000 1.348 38 N CA -0.214 52.818 53.050 -0.030 0.000 0.879 38 N CB 0.909 39.392 38.487 -0.008 0.000 1.109 38 N HN 0.436 nan 8.380 nan 0.000 0.501 39 L N 2.578 123.771 121.223 -0.050 0.000 2.350 39 L HA 0.472 4.812 4.340 -0.001 0.000 0.275 39 L C -1.935 174.862 176.870 -0.122 0.000 1.099 39 L CA -1.831 52.978 54.840 -0.053 0.000 0.808 39 L CB 0.780 42.834 42.059 -0.007 0.000 1.149 39 L HN -0.080 nan 8.230 nan 0.000 0.442 40 P HA 0.009 nan 4.420 nan 0.000 0.273 40 P C 0.030 177.273 177.300 -0.095 0.000 1.250 40 P CA -0.460 62.587 63.100 -0.087 0.000 0.793 40 P CB 1.035 32.715 31.700 -0.035 0.000 1.011 41 K N 1.419 121.778 120.400 -0.069 0.000 2.044 41 K HA -0.201 4.119 4.320 -0.001 0.000 0.210 41 K C 1.697 178.313 176.600 0.027 0.000 1.049 41 K CA 2.117 58.382 56.287 -0.037 0.000 0.927 41 K CB -0.487 32.030 32.500 0.028 0.000 0.713 41 K HN 0.533 nan 8.250 nan 0.000 0.443 42 N N 0.260 119.027 118.700 0.112 0.000 2.520 42 N HA -0.102 4.638 4.740 -0.001 0.000 0.185 42 N C 1.386 177.073 175.510 0.295 0.000 1.068 42 N CA 1.065 54.272 53.050 0.261 0.000 0.911 42 N CB 0.129 38.722 38.487 0.177 0.000 0.961 42 N HN 0.081 nan 8.380 nan 0.000 0.446 43 V N -0.450 119.507 119.914 0.072 0.000 2.908 43 V HA 0.203 4.322 4.120 -0.001 0.000 0.240 43 V C 1.118 177.117 176.094 -0.159 0.000 1.117 43 V CA 0.599 62.937 62.300 0.064 0.000 1.133 43 V CB -0.042 31.803 31.823 0.037 0.000 0.857 43 V HN 0.219 nan 8.190 nan 0.000 0.478 44 M N 1.262 120.654 119.600 -0.347 0.000 3.002 44 M HA 0.534 5.013 4.480 -0.001 0.000 0.398 44 M C 0.419 176.309 176.300 -0.684 0.000 1.366 44 M CA -0.675 54.391 55.300 -0.391 0.000 0.824 44 M CB 0.089 32.630 32.600 -0.098 0.000 1.414 44 M HN 0.177 nan 8.290 nan 0.000 0.501 45 G N 0.680 108.840 108.800 -1.067 0.000 2.491 45 G HA2 0.370 4.330 3.960 -0.001 0.000 0.238 45 G HA3 0.370 4.330 3.960 -0.001 0.000 0.238 45 G C -0.855 173.808 174.900 -0.396 0.000 1.277 45 G CA 0.019 44.788 45.100 -0.551 0.000 0.851 45 G HN 0.606 nan 8.290 nan 0.000 0.573 46 H N 0.591 119.731 119.070 0.117 0.000 2.771 46 H HA 0.353 4.908 4.556 -0.001 0.000 0.361 46 H C -0.261 175.221 175.328 0.257 0.000 1.108 46 H CA -0.942 55.208 56.048 0.171 0.000 1.201 46 H CB 2.174 31.977 29.762 0.069 0.000 1.681 46 H HN 0.693 nan 8.280 nan 0.000 0.534 47 N N 0.413 119.375 118.700 0.436 0.000 2.577 47 N HA 0.260 5.000 4.740 -0.001 0.000 0.285 47 N C -1.428 174.359 175.510 0.461 0.000 1.309 47 N CA -0.985 52.298 53.050 0.389 0.000 0.798 47 N CB 1.707 40.381 38.487 0.311 0.000 1.463 47 N HN 0.582 nan 8.380 nan 0.000 0.518 48 W N 1.017 122.434 121.300 0.194 0.000 2.362 48 W HA 0.679 5.338 4.660 -0.001 0.000 0.316 48 W C -1.789 174.724 176.519 -0.010 0.000 1.024 48 W CA -0.551 56.847 57.345 0.088 0.000 1.270 48 W CB 0.913 30.343 29.460 -0.051 0.000 1.273 48 W HN 0.336 nan 8.180 nan 0.000 0.424 49 V N 7.572 127.129 119.914 -0.596 0.000 2.680 49 V HA 0.540 4.660 4.120 -0.001 0.000 0.309 49 V C -0.966 174.396 176.094 -1.221 0.000 1.052 49 V CA -1.094 60.772 62.300 -0.724 0.000 0.908 49 V CB 1.553 32.956 31.823 -0.699 0.000 1.001 49 V HN 0.416 nan 8.190 nan 0.000 0.431 50 L N 4.486 125.199 121.223 -0.850 0.000 2.385 50 L HA 0.937 5.277 4.340 -0.001 0.000 0.273 50 L C -0.101 176.624 176.870 -0.242 0.000 0.990 50 L CA 0.471 54.923 54.840 -0.647 0.000 0.821 50 L CB 2.031 43.684 42.059 -0.677 0.000 1.279 50 L HN 0.922 nan 8.230 nan 0.000 0.412 51 S N 0.839 116.552 115.700 0.021 0.000 2.752 51 S HA 0.710 5.180 4.470 -0.001 0.000 0.284 51 S C -0.335 174.422 174.600 0.262 0.000 1.189 51 S CA -0.193 58.102 58.200 0.158 0.000 0.835 51 S CB 0.936 64.272 63.200 0.227 0.000 1.192 51 S HN 0.893 nan 8.310 nan 0.000 0.506 52 T N -1.348 113.320 114.554 0.189 0.000 2.860 52 T HA 0.594 4.944 4.350 -0.001 0.000 0.299 52 T C 1.589 176.291 174.700 0.004 0.000 1.045 52 T CA -0.200 61.914 62.100 0.024 0.000 1.071 52 T CB 0.457 69.282 68.868 -0.073 0.000 0.985 52 T HN 1.286 nan 8.240 nan 0.000 0.537 53 A N 1.507 124.281 122.820 -0.076 0.000 1.940 53 A HA 0.145 4.465 4.320 -0.001 0.000 0.219 53 A C 2.662 180.199 177.584 -0.078 0.000 1.176 53 A CA 1.799 53.794 52.037 -0.070 0.000 0.631 53 A CB -1.539 17.405 19.000 -0.092 0.000 0.814 53 A HN 1.267 nan 8.150 nan 0.000 0.446 54 A N -0.203 122.571 122.820 -0.077 0.000 1.940 54 A HA -0.195 4.125 4.320 -0.001 0.000 0.219 54 A C 1.697 179.250 177.584 -0.051 0.000 1.176 54 A CA 1.912 53.911 52.037 -0.063 0.000 0.631 54 A CB -0.436 18.530 19.000 -0.057 0.000 0.814 54 A HN 0.460 nan 8.150 nan 0.000 0.446 55 D N -1.253 119.131 120.400 -0.027 0.000 2.333 55 D HA -0.005 4.634 4.640 -0.001 0.000 0.208 55 D C 1.764 178.047 176.300 -0.029 0.000 0.984 55 D CA 0.684 54.679 54.000 -0.008 0.000 0.873 55 D CB -0.174 40.647 40.800 0.035 0.000 0.935 55 D HN 0.570 nan 8.370 nan 0.000 0.521 56 M N 0.648 120.196 119.600 -0.087 0.000 2.089 56 M HA -0.335 4.145 4.480 -0.001 0.000 0.257 56 M C 2.140 178.234 176.300 -0.342 0.000 1.071 56 M CA 1.750 56.860 55.300 -0.316 0.000 1.096 56 M CB 0.094 32.386 32.600 -0.514 0.000 1.330 56 M HN -0.171 nan 8.290 nan 0.000 0.403 57 Q N 0.203 119.865 119.800 -0.228 0.000 2.061 57 Q HA -0.092 4.248 4.340 -0.001 0.000 0.204 57 Q C 1.906 177.838 176.000 -0.112 0.000 0.984 57 Q CA 2.518 58.215 55.803 -0.176 0.000 0.846 57 Q CB -1.114 27.549 28.738 -0.125 0.000 0.902 57 Q HN 0.662 nan 8.270 nan 0.000 0.421 58 G N -0.541 108.216 108.800 -0.072 0.000 2.418 58 G HA2 -0.204 3.756 3.960 -0.001 0.000 0.217 58 G HA3 -0.204 3.756 3.960 -0.001 0.000 0.217 58 G C 1.459 176.353 174.900 -0.011 0.000 1.158 58 G CA 1.029 46.108 45.100 -0.034 0.000 0.771 58 G HN 0.317 nan 8.290 nan 0.000 0.545 59 V N 0.323 120.241 119.914 0.007 0.000 2.427 59 V HA -0.144 3.976 4.120 -0.001 0.000 0.248 59 V C 2.986 179.128 176.094 0.080 0.000 1.051 59 V CA 1.366 63.714 62.300 0.080 0.000 1.048 59 V CB -0.116 31.837 31.823 0.217 0.000 0.666 59 V HN 0.255 nan 8.190 nan 0.000 0.456 60 V N -0.290 119.618 119.914 -0.011 0.000 2.323 60 V HA -0.231 3.889 4.120 -0.001 0.000 0.244 60 V C 2.565 178.650 176.094 -0.015 0.000 1.041 60 V CA 2.558 64.846 62.300 -0.019 0.000 1.025 60 V CB -0.877 30.856 31.823 -0.149 0.000 0.656 60 V HN 0.597 nan 8.190 nan 0.000 0.451 61 T N -0.109 114.425 114.554 -0.034 0.000 2.652 61 T HA -0.203 4.147 4.350 -0.001 0.000 0.267 61 T C 1.625 176.323 174.700 -0.003 0.000 1.039 61 T CA 1.842 63.926 62.100 -0.027 0.000 1.153 61 T CB -0.394 68.455 68.868 -0.033 0.000 0.863 61 T HN 0.446 nan 8.240 nan 0.000 0.428 62 D N 0.645 121.050 120.400 0.008 0.000 2.224 62 D HA 0.035 4.674 4.640 -0.001 0.000 0.205 62 D C 2.301 178.625 176.300 0.040 0.000 0.965 62 D CA 0.869 54.881 54.000 0.019 0.000 0.852 62 D CB -0.727 40.082 40.800 0.015 0.000 0.947 62 D HN 0.475 nan 8.370 nan 0.000 0.494 63 G N 0.834 109.670 108.800 0.060 0.000 2.402 63 G HA2 -0.258 3.702 3.960 -0.001 0.000 0.216 63 G HA3 -0.258 3.702 3.960 -0.001 0.000 0.216 63 G C 1.550 176.552 174.900 0.170 0.000 1.162 63 G CA 0.625 45.788 45.100 0.106 0.000 0.777 63 G HN 0.215 nan 8.290 nan 0.000 0.539 64 M N 0.930 120.583 119.600 0.089 0.000 2.117 64 M HA 0.012 4.492 4.480 -0.001 0.000 0.262 64 M C 2.728 179.106 176.300 0.131 0.000 1.065 64 M CA 1.782 57.110 55.300 0.046 0.000 1.114 64 M CB -0.113 32.443 32.600 -0.074 0.000 1.361 64 M HN 0.269 nan 8.290 nan 0.000 0.408 65 A N -0.659 122.202 122.820 0.068 0.000 2.070 65 A HA -0.113 4.207 4.320 -0.001 0.000 0.220 65 A C 2.057 179.670 177.584 0.047 0.000 1.159 65 A CA 1.947 54.013 52.037 0.048 0.000 0.656 65 A CB -0.728 18.284 19.000 0.020 0.000 0.800 65 A HN 0.620 nan 8.150 nan 0.000 0.453 66 S N -1.208 114.523 115.700 0.051 0.000 2.402 66 S HA 0.353 4.822 4.470 -0.001 0.000 0.229 66 S C 1.115 175.655 174.600 -0.100 0.000 1.021 66 S CA 0.896 59.085 58.200 -0.018 0.000 0.974 66 S CB -0.388 62.795 63.200 -0.028 0.000 0.800 66 S HN 1.749 nan 8.310 nan 0.000 0.484 67 G N 0.334 109.028 108.800 -0.176 0.000 2.570 67 G HA2 -0.070 3.890 3.960 -0.001 0.000 0.686 67 G HA3 -0.070 3.890 3.960 -0.001 0.000 0.686 67 G C -0.064 174.259 174.900 -0.962 0.000 1.257 67 G CA -0.304 44.574 45.100 -0.370 0.000 0.846 67 G HN 0.202 nan 8.290 nan 0.000 0.627 68 L N 0.677 121.396 121.223 -0.839 0.000 2.046 68 L HA 0.061 4.401 4.340 -0.001 0.000 0.208 68 L C 2.736 179.389 176.870 -0.362 0.000 1.077 68 L CA 3.045 57.450 54.840 -0.726 0.000 0.747 68 L CB -0.576 41.368 42.059 -0.191 0.000 0.896 68 L HN 0.829 nan 8.230 nan 0.000 0.432 69 D N -1.316 118.942 120.400 -0.238 0.000 2.263 69 D HA -0.216 4.424 4.640 -0.001 0.000 0.208 69 D C 1.172 177.394 176.300 -0.129 0.000 0.971 69 D CA 0.974 54.895 54.000 -0.132 0.000 0.867 69 D CB -0.316 40.429 40.800 -0.091 0.000 0.929 69 D HN 0.285 nan 8.370 nan 0.000 0.492 70 K N 0.336 120.622 120.400 -0.191 0.000 2.446 70 K HA 0.044 4.363 4.320 -0.001 0.000 0.203 70 K C -0.278 176.248 176.600 -0.122 0.000 1.027 70 K CA -0.160 56.049 56.287 -0.131 0.000 1.166 70 K CB 0.220 32.651 32.500 -0.116 0.000 0.869 70 K HN -0.059 nan 8.250 nan 0.000 0.504 71 D N 0.007 120.318 120.400 -0.148 0.000 2.945 71 D HA -0.215 4.425 4.640 -0.001 0.000 0.225 71 D C -0.770 175.572 176.300 0.070 0.000 1.158 71 D CA 0.554 54.544 54.000 -0.017 0.000 0.805 71 D CB -1.703 39.136 40.800 0.065 0.000 1.098 71 D HN 0.249 nan 8.370 nan 0.000 0.426 72 Y N -2.215 118.095 120.300 0.017 0.000 3.225 72 Y HA -0.259 4.291 4.550 -0.001 0.000 0.211 72 Y C 0.341 176.242 175.900 0.001 0.000 1.223 72 Y CA 0.680 58.773 58.100 -0.011 0.000 1.284 72 Y CB -1.244 37.196 38.460 -0.034 0.000 1.367 72 Y HN 0.387 nan 8.280 nan 0.000 0.566 73 L N 0.281 121.538 121.223 0.056 0.000 2.464 73 L HA 0.305 4.645 4.340 -0.001 0.000 0.266 73 L C 0.074 176.926 176.870 -0.030 0.000 0.965 73 L CA -1.112 53.729 54.840 0.002 0.000 0.833 73 L CB 2.001 43.997 42.059 -0.105 0.000 1.296 73 L HN 0.009 nan 8.230 nan 0.000 0.405 74 K N 4.740 125.131 120.400 -0.017 0.000 2.412 74 K HA 0.221 4.541 4.320 -0.001 0.000 0.284 74 K C -2.364 174.216 176.600 -0.034 0.000 1.046 74 K CA -1.159 55.118 56.287 -0.016 0.000 0.999 74 K CB 0.809 33.309 32.500 -0.001 0.000 0.941 74 K HN 0.185 nan 8.250 nan 0.000 0.474 75 P HA 0.021 nan 4.420 nan 0.000 0.271 75 P C -1.135 176.161 177.300 -0.007 0.000 1.220 75 P CA 0.230 63.317 63.100 -0.021 0.000 0.768 75 P CB 0.449 32.143 31.700 -0.010 0.000 0.848 76 D N -0.387 120.014 120.400 0.002 0.000 2.837 76 D HA -0.177 4.463 4.640 -0.001 0.000 0.230 76 D C -0.103 176.205 176.300 0.013 0.000 1.152 76 D CA 0.942 54.953 54.000 0.019 0.000 0.736 76 D CB -1.066 39.747 40.800 0.022 0.000 1.084 76 D HN 0.472 nan 8.370 nan 0.000 0.429 77 D N 0.554 120.954 120.400 -0.001 0.000 2.434 77 D HA 0.038 4.678 4.640 -0.001 0.000 0.252 77 D C 1.331 177.644 176.300 0.021 0.000 1.185 77 D CA 0.611 54.614 54.000 0.006 0.000 0.886 77 D CB 0.844 41.641 40.800 -0.005 0.000 1.148 77 D HN 0.191 nan 8.370 nan 0.000 0.483 78 S N 3.840 119.556 115.700 0.026 0.000 2.489 78 S HA -0.057 4.413 4.470 -0.001 0.000 0.228 78 S C 1.540 176.163 174.600 0.039 0.000 0.995 78 S CA 0.258 58.478 58.200 0.033 0.000 0.934 78 S CB 0.131 63.349 63.200 0.030 0.000 0.771 78 S HN 0.500 nan 8.310 nan 0.000 0.522 79 R N 0.687 121.211 120.500 0.040 0.000 2.275 79 R HA 0.229 4.568 4.340 -0.001 0.000 0.199 79 R C -0.330 176.003 176.300 0.056 0.000 0.989 79 R CA 0.145 56.276 56.100 0.051 0.000 1.016 79 R CB -0.038 30.294 30.300 0.052 0.000 0.918 79 R HN 0.262 nan 8.270 nan 0.000 0.473 80 V N 1.832 121.770 119.914 0.041 0.000 2.385 80 V HA 0.079 4.199 4.120 -0.001 0.000 0.269 80 V C 1.357 177.463 176.094 0.021 0.000 1.043 80 V CA -0.008 62.304 62.300 0.021 0.000 0.906 80 V CB 1.306 33.132 31.823 0.005 0.000 0.995 80 V HN 0.165 nan 8.190 nan 0.000 0.467 81 I N 3.611 124.160 120.570 -0.035 0.000 2.333 81 I HA 0.188 4.358 4.170 -0.001 0.000 0.246 81 I C 1.075 177.131 176.117 -0.102 0.000 1.106 81 I CA 1.247 62.501 61.300 -0.077 0.000 1.411 81 I CB 0.091 37.991 38.000 -0.167 0.000 1.082 81 I HN 0.708 nan 8.210 nan 0.000 0.420 82 A N -0.222 122.520 122.820 -0.131 0.000 2.605 82 A HA 0.694 5.014 4.320 -0.001 0.000 0.294 82 A C -1.403 176.233 177.584 0.088 0.000 1.062 82 A CA -0.450 51.565 52.037 -0.037 0.000 0.682 82 A CB 0.939 19.844 19.000 -0.159 0.000 1.278 82 A HN 0.476 nan 8.150 nan 0.000 0.410 83 H N -1.593 117.530 119.070 0.089 0.000 3.068 83 H HA 0.745 5.301 4.556 -0.001 0.000 0.342 83 H C -0.245 175.183 175.328 0.167 0.000 1.284 83 H CA -0.117 56.001 56.048 0.117 0.000 1.181 83 H CB 0.802 30.578 29.762 0.024 0.000 1.898 83 H HN 0.918 nan 8.280 nan 0.000 0.540 84 T N -0.463 114.228 114.554 0.229 0.000 2.852 84 T HA 0.437 4.787 4.350 -0.001 0.000 0.281 84 T C 0.157 175.011 174.700 0.257 0.000 0.993 84 T CA -1.200 60.988 62.100 0.146 0.000 0.933 84 T CB 0.845 69.828 68.868 0.192 0.000 1.187 84 T HN 0.576 nan 8.240 nan 0.000 0.559 85 K N -0.199 120.314 120.400 0.188 0.000 2.140 85 K HA 0.422 4.741 4.320 -0.001 0.000 0.237 85 K C -0.327 176.399 176.600 0.211 0.000 1.045 85 K CA -0.785 55.620 56.287 0.198 0.000 0.896 85 K CB 0.218 32.796 32.500 0.131 0.000 1.122 85 K HN 0.551 nan 8.250 nan 0.000 0.503 86 L N 1.781 123.120 121.223 0.193 0.000 2.276 86 L HA 0.390 4.730 4.340 -0.001 0.000 0.286 86 L C -0.359 176.610 176.870 0.166 0.000 1.061 86 L CA -0.176 54.792 54.840 0.213 0.000 0.807 86 L CB 0.300 42.500 42.059 0.236 0.000 1.177 86 L HN 0.562 nan 8.230 nan 0.000 0.429 87 I N 1.566 122.242 120.570 0.177 0.000 2.785 87 I HA 0.922 5.092 4.170 -0.001 0.000 0.302 87 I C 0.207 176.399 176.117 0.125 0.000 1.069 87 I CA -0.690 60.691 61.300 0.136 0.000 1.045 87 I CB 1.935 40.026 38.000 0.152 0.000 1.236 87 I HN 0.609 nan 8.210 nan 0.000 0.429 88 G N 2.072 110.862 108.800 -0.017 0.000 2.613 88 G HA2 0.540 4.500 3.960 -0.001 0.000 0.303 88 G HA3 0.540 4.500 3.960 -0.001 0.000 0.303 88 G C -0.412 174.161 174.900 -0.544 0.000 1.312 88 G CA -0.610 44.349 45.100 -0.235 0.000 1.036 88 G HN 0.905 nan 8.290 nan 0.000 0.513 89 S N -1.541 113.670 115.700 -0.815 0.000 2.572 89 S HA 0.416 4.885 4.470 -0.001 0.000 0.279 89 S C 1.429 175.886 174.600 -0.237 0.000 1.341 89 S CA 0.578 58.381 58.200 -0.661 0.000 1.043 89 S CB 0.991 63.931 63.200 -0.432 0.000 0.887 89 S HN 2.383 nan 8.310 nan 0.000 0.516 90 G N 0.851 109.586 108.800 -0.109 0.000 2.184 90 G HA2 -0.244 3.716 3.960 -0.001 0.000 0.264 90 G HA3 -0.244 3.716 3.960 -0.001 0.000 0.264 90 G C -0.127 174.760 174.900 -0.021 0.000 0.975 90 G CA 0.528 45.602 45.100 -0.044 0.000 0.642 90 G HN 0.814 nan 8.290 nan 0.000 0.536 91 E N -0.524 119.666 120.200 -0.016 0.000 2.254 91 E HA 0.732 5.082 4.350 -0.001 0.000 0.258 91 E C -0.148 176.483 176.600 0.053 0.000 1.033 91 E CA -0.749 55.661 56.400 0.016 0.000 0.893 91 E CB 1.276 30.986 29.700 0.016 0.000 1.204 91 E HN 0.115 nan 8.360 nan 0.000 0.425 92 K N 0.634 121.062 120.400 0.047 0.000 2.527 92 K HA 0.402 4.721 4.320 -0.001 0.000 0.260 92 K C -2.138 174.487 176.600 0.042 0.000 0.937 92 K CA -0.442 55.873 56.287 0.047 0.000 0.826 92 K CB 1.879 34.392 32.500 0.023 0.000 1.359 92 K HN 0.375 nan 8.250 nan 0.000 0.434 93 D N 0.279 120.703 120.400 0.039 0.000 2.654 93 D HA 0.559 5.198 4.640 -0.001 0.000 0.231 93 D C -1.554 174.743 176.300 -0.006 0.000 1.239 93 D CA -0.187 53.829 54.000 0.026 0.000 0.790 93 D CB 1.998 42.833 40.800 0.059 0.000 1.480 93 D HN 0.446 nan 8.370 nan 0.000 0.442 94 S N -0.005 115.677 115.700 -0.030 0.000 2.632 94 S HA 0.820 5.290 4.470 -0.001 0.000 0.289 94 S C -1.385 173.179 174.600 -0.059 0.000 1.115 94 S CA -0.777 57.379 58.200 -0.074 0.000 0.889 94 S CB 2.104 65.249 63.200 -0.091 0.000 1.116 94 S HN 0.400 nan 8.310 nan 0.000 0.486 95 V N 1.500 121.369 119.914 -0.075 0.000 2.808 95 V HA 0.683 4.803 4.120 -0.001 0.000 0.308 95 V C -1.305 174.795 176.094 0.010 0.000 1.099 95 V CA -0.150 62.142 62.300 -0.012 0.000 0.920 95 V CB 2.238 34.087 31.823 0.044 0.000 1.014 95 V HN 0.963 nan 8.190 nan 0.000 0.425 96 T N 7.655 122.223 114.554 0.025 0.000 2.779 96 T HA 0.726 5.075 4.350 -0.001 0.000 0.280 96 T C -0.772 174.005 174.700 0.129 0.000 0.987 96 T CA -0.093 62.005 62.100 -0.004 0.000 0.966 96 T CB 0.812 69.634 68.868 -0.077 0.000 0.933 96 T HN 0.665 nan 8.240 nan 0.000 0.442 97 F N -0.389 119.573 119.950 0.020 0.000 2.593 97 F HA 0.733 5.259 4.527 -0.001 0.000 0.320 97 F C -0.436 175.389 175.800 0.040 0.000 1.060 97 F CA -1.706 56.317 58.000 0.038 0.000 0.940 97 F CB 0.652 39.694 39.000 0.068 0.000 1.268 97 F HN 0.198 nan 8.300 nan 0.000 0.475 98 D N 1.287 121.758 120.400 0.118 0.000 2.350 98 D HA 0.179 4.819 4.640 -0.001 0.000 0.249 98 D C 1.126 177.452 176.300 0.044 0.000 1.119 98 D CA -0.126 53.888 54.000 0.023 0.000 0.886 98 D CB 2.205 43.039 40.800 0.056 0.000 1.195 98 D HN 0.469 nan 8.370 nan 0.000 0.437 99 V N 2.092 121.973 119.914 -0.055 0.000 2.970 99 V HA -0.183 3.936 4.120 -0.001 0.000 0.260 99 V C 2.245 178.359 176.094 0.033 0.000 1.100 99 V CA 1.687 63.970 62.300 -0.028 0.000 1.122 99 V CB -0.493 31.289 31.823 -0.069 0.000 0.721 99 V HN 0.609 nan 8.190 nan 0.000 0.483 100 S N -0.129 115.594 115.700 0.039 0.000 2.507 100 S HA -0.139 4.331 4.470 -0.001 0.000 0.235 100 S C 1.645 176.286 174.600 0.068 0.000 0.988 100 S CA 0.804 59.033 58.200 0.047 0.000 0.944 100 S CB -0.442 62.781 63.200 0.039 0.000 0.762 100 S HN 0.634 nan 8.310 nan 0.000 0.526 101 K N 0.507 120.964 120.400 0.096 0.000 2.525 101 K HA 0.258 4.577 4.320 -0.001 0.000 0.192 101 K C -0.078 176.564 176.600 0.071 0.000 1.029 101 K CA 0.241 56.586 56.287 0.097 0.000 1.029 101 K CB -0.169 32.407 32.500 0.128 0.000 0.814 101 K HN 0.450 nan 8.250 nan 0.000 0.503 102 L N 1.278 122.529 121.223 0.047 0.000 2.334 102 L HA 0.379 4.719 4.340 -0.001 0.000 0.273 102 L C -0.392 176.551 176.870 0.122 0.000 1.013 102 L CA -1.050 53.789 54.840 -0.001 0.000 0.816 102 L CB 1.645 43.602 42.059 -0.170 0.000 1.278 102 L HN -0.061 nan 8.230 nan 0.000 0.431 103 K N 0.230 120.780 120.400 0.250 0.000 2.395 103 K HA 0.523 4.842 4.320 -0.001 0.000 0.247 103 K C -0.881 175.830 176.600 0.185 0.000 0.973 103 K CA -0.939 55.452 56.287 0.173 0.000 0.828 103 K CB 2.225 34.810 32.500 0.142 0.000 1.272 103 K HN 0.331 nan 8.250 nan 0.000 0.439 104 E N 0.569 120.836 120.200 0.112 0.000 2.376 104 E HA 0.220 4.570 4.350 -0.001 0.000 0.266 104 E C 0.602 177.242 176.600 0.066 0.000 1.009 104 E CA 1.748 58.200 56.400 0.087 0.000 0.902 104 E CB 0.314 30.048 29.700 0.057 0.000 0.972 104 E HN 0.824 nan 8.360 nan 0.000 0.439 105 G N 3.486 112.319 108.800 0.055 0.000 2.136 105 G HA2 -0.325 3.635 3.960 -0.001 0.000 0.242 105 G HA3 -0.325 3.635 3.960 -0.001 0.000 0.242 105 G C 0.057 174.942 174.900 -0.025 0.000 0.989 105 G CA 0.348 45.457 45.100 0.016 0.000 0.682 105 G HN 0.552 nan 8.290 nan 0.000 0.522 106 E N -0.030 120.141 120.200 -0.048 0.000 2.195 106 E HA 0.555 4.904 4.350 -0.001 0.000 0.271 106 E C 0.184 176.540 176.600 -0.406 0.000 0.923 106 E CA -0.726 55.535 56.400 -0.232 0.000 0.790 106 E CB 0.751 30.301 29.700 -0.250 0.000 1.155 106 E HN 0.428 nan 8.360 nan 0.000 0.402 107 Q N 2.376 121.928 119.800 -0.413 0.000 2.267 107 Q HA 0.308 4.647 4.340 -0.001 0.000 0.255 107 Q C -1.312 174.378 176.000 -0.517 0.000 0.923 107 Q CA -0.131 55.485 55.803 -0.311 0.000 0.925 107 Q CB 0.968 29.608 28.738 -0.164 0.000 1.195 107 Q HN 0.403 nan 8.270 nan 0.000 0.417 108 Y N 0.957 121.270 120.300 0.022 0.000 2.509 108 Y HA 0.588 5.138 4.550 -0.000 0.000 0.341 108 Y C -0.158 175.760 175.900 0.030 0.000 1.038 108 Y CA -1.163 56.955 58.100 0.030 0.000 1.089 108 Y CB 1.456 39.939 38.460 0.039 0.000 1.241 108 Y HN 0.406 nan 8.280 nan 0.000 0.468 109 M N 3.297 123.014 119.600 0.195 0.000 2.464 109 M HA 0.413 4.893 4.480 -0.001 0.000 0.308 109 M C -1.151 175.229 176.300 0.134 0.000 1.127 109 M CA -1.044 54.327 55.300 0.117 0.000 0.913 109 M CB 1.533 34.212 32.600 0.131 0.000 1.689 109 M HN 0.630 nan 8.290 nan 0.000 0.445 110 F N 1.439 121.367 119.950 -0.036 0.000 2.507 110 F HA 0.978 5.505 4.527 -0.000 0.000 0.327 110 F C -0.920 174.816 175.800 -0.106 0.000 1.068 110 F CA -1.193 56.509 58.000 -0.497 0.000 0.965 110 F CB 1.147 39.648 39.000 -0.831 0.000 1.192 110 F HN 0.521 nan 8.300 nan 0.000 0.476 111 F N -0.256 119.681 119.950 -0.022 0.000 2.770 111 F HA 0.536 5.063 4.527 -0.001 0.000 0.313 111 F C -1.491 174.483 175.800 0.290 0.000 1.154 111 F CA -1.972 56.143 58.000 0.192 0.000 0.923 111 F CB 0.337 39.364 39.000 0.045 0.000 1.301 111 F HN 0.851 nan 8.300 nan 0.000 0.449 112 C N 1.699 121.316 119.300 0.528 0.000 2.330 112 C HA 0.611 5.070 4.460 -0.001 0.000 0.344 112 C C 1.452 176.693 174.990 0.418 0.000 1.273 112 C CA 0.627 59.897 59.018 0.421 0.000 1.879 112 C CB 0.403 28.346 27.740 0.338 0.000 2.376 112 C HN 1.022 nan 8.230 nan 0.000 0.534 113 T N 2.332 117.098 114.554 0.353 0.000 3.107 113 T HA 0.141 4.491 4.350 -0.001 0.000 0.249 113 T C 0.281 175.077 174.700 0.160 0.000 1.096 113 T CA -0.198 62.078 62.100 0.293 0.000 1.012 113 T CB -0.348 68.680 68.868 0.268 0.000 0.977 113 T HN 0.639 nan 8.240 nan 0.000 0.527 114 F N 3.834 123.791 119.950 0.011 0.000 2.572 114 F HA 0.307 4.834 4.527 -0.001 0.000 0.370 114 F C -2.309 173.242 175.800 -0.414 0.000 1.103 114 F CA -2.432 55.408 58.000 -0.266 0.000 1.286 114 F CB 0.372 39.137 39.000 -0.391 0.000 1.105 114 F HN -0.048 nan 8.300 nan 0.000 0.583 115 P HA 0.090 nan 4.420 nan 0.000 0.256 115 P C 0.438 177.609 177.300 -0.215 0.000 1.173 115 P CA 1.813 64.537 63.100 -0.626 0.000 0.768 115 P CB 0.138 31.315 31.700 -0.872 0.000 0.758 116 G N 2.486 111.258 108.800 -0.047 0.000 2.241 116 G HA2 -0.327 3.632 3.960 -0.001 0.000 0.244 116 G HA3 -0.327 3.632 3.960 -0.001 0.000 0.244 116 G C 1.090 176.138 174.900 0.247 0.000 0.998 116 G CA 0.202 45.358 45.100 0.094 0.000 0.621 116 G HN 0.649 nan 8.290 nan 0.000 0.519 117 H N 0.945 120.079 119.070 0.106 0.000 2.436 117 H HA 0.019 4.574 4.556 -0.001 0.000 0.294 117 H C 2.960 178.312 175.328 0.040 0.000 1.048 117 H CA 1.296 57.397 56.048 0.087 0.000 1.353 117 H CB 0.126 29.982 29.762 0.156 0.000 1.414 117 H HN 0.628 nan 8.280 nan 0.000 0.536 118 S N 1.148 116.956 115.700 0.181 0.000 2.419 118 S HA -0.149 4.320 4.470 -0.001 0.000 0.235 118 S C 2.326 176.946 174.600 0.033 0.000 1.019 118 S CA 0.705 58.976 58.200 0.118 0.000 0.982 118 S CB -0.268 62.965 63.200 0.055 0.000 0.789 118 S HN 0.432 nan 8.310 nan 0.000 0.490 119 A N 1.687 124.516 122.820 0.015 0.000 1.972 119 A HA 0.150 4.469 4.320 -0.001 0.000 0.219 119 A C 2.233 179.807 177.584 -0.016 0.000 1.169 119 A CA 1.443 53.472 52.037 -0.013 0.000 0.635 119 A CB -0.506 18.488 19.000 -0.010 0.000 0.810 119 A HN 0.603 nan 8.150 nan 0.000 0.446 120 L N -2.396 118.817 121.223 -0.017 0.000 2.537 120 L HA 0.282 4.622 4.340 -0.001 0.000 0.224 120 L C 0.640 177.478 176.870 -0.054 0.000 1.065 120 L CA 0.152 54.965 54.840 -0.044 0.000 0.860 120 L CB -0.260 41.751 42.059 -0.080 0.000 1.086 120 L HN 0.295 nan 8.230 nan 0.000 0.482 121 M N 3.290 122.856 119.600 -0.057 0.000 2.385 121 M HA 0.276 4.756 4.480 -0.001 0.000 0.346 121 M C -0.622 175.824 176.300 0.244 0.000 1.180 121 M CA -0.009 55.226 55.300 -0.107 0.000 1.154 121 M CB 0.509 32.838 32.600 -0.452 0.000 1.251 121 M HN 0.028 nan 8.290 nan 0.000 0.430 122 K N 1.243 121.791 120.400 0.246 0.000 2.615 122 K HA 0.905 5.225 4.320 -0.001 0.000 0.291 122 K C -1.299 175.146 176.600 -0.258 0.000 1.017 122 K CA -0.633 55.697 56.287 0.072 0.000 0.882 122 K CB 1.615 34.129 32.500 0.024 0.000 1.522 122 K HN 0.511 nan 8.250 nan 0.000 0.412 123 G N -0.206 108.114 108.800 -0.800 0.000 2.495 123 G HA2 0.494 4.453 3.960 -0.001 0.000 0.294 123 G HA3 0.494 4.453 3.960 -0.001 0.000 0.294 123 G C -1.436 173.030 174.900 -0.723 0.000 1.397 123 G CA -0.215 44.385 45.100 -0.833 0.000 0.790 123 G HN 0.926 nan 8.290 nan 0.000 0.486 124 T N -1.691 112.711 114.554 -0.252 0.000 2.902 124 T HA 0.723 5.073 4.350 -0.001 0.000 0.283 124 T C -0.397 174.439 174.700 0.228 0.000 1.009 124 T CA -0.611 61.483 62.100 -0.010 0.000 1.051 124 T CB 1.923 70.805 68.868 0.024 0.000 0.999 124 T HN 0.867 nan 8.240 nan 0.000 0.474 125 L N 1.573 122.962 121.223 0.277 0.000 2.365 125 L HA 0.745 5.084 4.340 -0.001 0.000 0.273 125 L C -0.843 176.167 176.870 0.233 0.000 1.000 125 L CA -0.216 54.799 54.840 0.290 0.000 0.819 125 L CB 2.185 44.432 42.059 0.312 0.000 1.284 125 L HN 0.921 nan 8.230 nan 0.000 0.418 126 T N 5.011 119.648 114.554 0.138 0.000 2.893 126 T HA 0.389 4.739 4.350 -0.001 0.000 0.293 126 T C -0.855 173.884 174.700 0.064 0.000 1.027 126 T CA -0.476 61.703 62.100 0.132 0.000 0.988 126 T CB 1.750 70.674 68.868 0.094 0.000 1.043 126 T HN 0.458 nan 8.240 nan 0.000 0.461 127 L N 4.344 125.621 121.223 0.091 0.000 2.283 127 L HA 0.477 4.817 4.340 -0.001 0.000 0.287 127 L C 0.310 177.202 176.870 0.038 0.000 1.073 127 L CA -0.215 54.651 54.840 0.043 0.000 0.822 127 L CB 0.340 42.447 42.059 0.079 0.000 1.186 127 L HN 0.735 nan 8.230 nan 0.000 0.436 128 K N 0.000 120.411 120.400 0.018 0.000 2.780 128 K HA 0.000 4.320 4.320 -0.001 0.000 0.191 128 K CA 0.000 56.301 56.287 0.023 0.000 0.838 128 K CB 0.000 32.513 32.500 0.022 0.000 1.064 128 K HN 0.000 nan 8.250 nan 0.000 0.543