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 3cjx_1_A DATA FIRST_RESID 7 DATA SEQUENCE ITHQEKLLTV DTTAHPFLKA LGGHEGTDIF PLFXDPYNGL XVXRASFAPG DATA SEQUENCE LTLPLHFHTG TVHXYTISGC WYYTEYPGQK QTAGCYLYEP GGSIHQFNTP DATA SEQUENCE RDNEGQTEVI FXLSGCNVNF TQDGTYLGLS DAGVIKNWVD RAIREQDNGL DATA SEQUENCE RYIAAAVPTY AA 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 7 I HA 0.000 nan 4.170 nan 0.000 0.288 7 I C 0.000 176.143 176.117 0.044 0.000 1.063 7 I CA 0.000 61.316 61.300 0.027 0.000 1.566 7 I CB 0.000 38.016 38.000 0.026 0.000 1.214 8 T N -0.646 113.933 114.554 0.041 0.000 2.856 8 T HA 0.311 4.661 4.350 -0.000 0.000 0.306 8 T C 0.956 175.709 174.700 0.089 0.000 1.062 8 T CA 0.546 62.684 62.100 0.063 0.000 1.083 8 T CB 1.887 70.782 68.868 0.046 0.000 0.984 8 T HN 0.576 nan 8.240 nan 0.000 0.542 9 H N 0.966 120.037 119.070 0.001 0.000 2.283 9 H HA 0.198 4.754 4.556 -0.000 0.000 0.323 9 H C 0.850 176.179 175.328 0.001 0.000 1.088 9 H CA 1.592 57.641 56.048 0.001 0.000 1.511 9 H CB -0.266 29.497 29.762 0.000 0.000 1.473 9 H HN 0.910 nan 8.280 nan 0.000 0.564 10 Q N 0.381 120.200 119.800 0.031 0.000 2.401 10 Q HA -0.202 4.138 4.340 -0.000 0.000 0.355 10 Q C -0.106 175.819 176.000 -0.126 0.000 1.355 10 Q CA 0.658 56.445 55.803 -0.027 0.000 0.971 10 Q CB -0.615 28.111 28.738 -0.020 0.000 1.102 10 Q HN 0.782 nan 8.270 nan 0.000 0.309 11 E N 0.277 120.435 120.200 -0.070 0.000 2.216 11 E HA -0.035 4.315 4.350 -0.000 0.000 0.192 11 E C -0.040 176.540 176.600 -0.035 0.000 0.988 11 E CA 0.876 57.228 56.400 -0.080 0.000 0.834 11 E CB 0.421 30.135 29.700 0.023 0.000 0.772 11 E HN 0.252 nan 8.360 nan 0.000 0.479 12 K N 0.323 120.717 120.400 -0.010 0.000 2.340 12 K HA 0.468 4.788 4.320 -0.000 0.000 0.244 12 K C -0.464 176.134 176.600 -0.003 0.000 0.973 12 K CA -0.658 55.627 56.287 -0.003 0.000 0.828 12 K CB 1.822 34.328 32.500 0.010 0.000 1.226 12 K HN -0.006 nan 8.250 nan 0.000 0.437 13 L N 1.667 122.889 121.223 -0.002 0.000 2.350 13 L HA 0.441 4.781 4.340 -0.000 0.000 0.275 13 L C 0.129 177.007 176.870 0.013 0.000 1.099 13 L CA -0.706 54.135 54.840 0.001 0.000 0.808 13 L CB 0.650 42.707 42.059 -0.004 0.000 1.149 13 L HN 0.428 nan 8.230 nan 0.000 0.442 14 L N 3.157 124.393 121.223 0.021 0.000 2.462 14 L HA 0.162 4.502 4.340 -0.000 0.000 0.283 14 L C 0.287 177.181 176.870 0.040 0.000 1.166 14 L CA 0.329 55.191 54.840 0.037 0.000 0.964 14 L CB -0.012 42.083 42.059 0.060 0.000 1.294 14 L HN 0.572 nan 8.230 nan 0.000 0.449 15 T N 2.367 116.942 114.554 0.034 0.000 2.893 15 T HA 0.656 5.006 4.350 -0.000 0.000 0.293 15 T C -0.792 173.933 174.700 0.042 0.000 1.027 15 T CA -0.417 61.701 62.100 0.029 0.000 0.988 15 T CB 1.738 70.615 68.868 0.014 0.000 1.043 15 T HN 0.066 nan 8.240 nan 0.000 0.461 16 V N 4.600 124.533 119.914 0.032 0.000 2.483 16 V HA 0.419 4.539 4.120 -0.000 0.000 0.297 16 V C -0.642 175.426 176.094 -0.044 0.000 1.027 16 V CA -0.951 61.372 62.300 0.039 0.000 0.855 16 V CB 1.751 33.617 31.823 0.072 0.000 0.995 16 V HN 0.910 nan 8.190 nan 0.000 0.424 17 D N 3.435 123.824 120.400 -0.019 0.000 2.380 17 D HA 0.143 4.783 4.640 -0.000 0.000 0.230 17 D C 1.381 177.549 176.300 -0.220 0.000 1.154 17 D CA 0.042 53.994 54.000 -0.079 0.000 0.859 17 D CB 1.914 42.706 40.800 -0.012 0.000 1.045 17 D HN 0.700 nan 8.370 nan 0.000 0.495 18 T N -0.305 113.977 114.554 -0.452 0.000 3.113 18 T HA -0.132 4.218 4.350 -0.000 0.000 0.263 18 T C 1.504 176.068 174.700 -0.226 0.000 1.143 18 T CA 1.286 62.853 62.100 -0.889 0.000 1.090 18 T CB -0.308 68.046 68.868 -0.855 0.000 0.922 18 T HN 0.392 nan 8.240 nan 0.000 0.521 19 T N -1.961 112.558 114.554 -0.058 0.000 3.060 19 T HA 0.516 4.866 4.350 -0.000 0.000 0.249 19 T C 1.972 176.698 174.700 0.042 0.000 1.079 19 T CA 0.268 62.398 62.100 0.050 0.000 1.013 19 T CB -0.200 68.682 68.868 0.024 0.000 0.975 19 T HN 0.401 nan 8.240 nan 0.000 0.518 20 A N 0.940 123.762 122.820 0.003 0.000 2.208 20 A HA 0.247 4.567 4.320 -0.000 0.000 0.209 20 A C 0.529 177.855 177.584 -0.429 0.000 1.161 20 A CA 0.075 52.008 52.037 -0.173 0.000 0.782 20 A CB -0.288 18.592 19.000 -0.200 0.000 0.816 20 A HN 0.701 nan 8.150 nan 0.000 0.477 21 H N -1.217 118.011 119.070 0.262 0.000 3.012 21 H HA 0.336 4.891 4.556 -0.000 0.000 0.367 21 H C -2.979 172.546 175.328 0.328 0.000 1.211 21 H CA -1.673 54.527 56.048 0.253 0.000 1.139 21 H CB 1.536 31.433 29.762 0.224 0.000 1.838 21 H HN 0.060 nan 8.280 nan 0.000 0.550 22 P HA 0.118 nan 4.420 nan 0.000 0.274 22 P C -0.166 177.332 177.300 0.331 0.000 1.237 22 P CA -0.305 62.984 63.100 0.316 0.000 0.793 22 P CB 0.627 32.432 31.700 0.176 0.000 0.977 23 F N 0.161 120.173 119.950 0.102 0.000 2.496 23 F HA 0.097 4.624 4.527 -0.000 0.000 0.344 23 F C 1.219 176.968 175.800 -0.085 0.000 1.155 23 F CA -0.063 57.950 58.000 0.020 0.000 1.302 23 F CB -0.310 38.728 39.000 0.062 0.000 1.159 23 F HN 0.060 nan 8.300 nan 0.000 0.595 24 L N 3.806 125.006 121.223 -0.038 0.000 2.410 24 L HA 0.165 4.505 4.340 -0.000 0.000 0.273 24 L C 0.255 177.127 176.870 0.003 0.000 1.144 24 L CA -0.268 54.530 54.840 -0.070 0.000 0.863 24 L CB 0.130 42.096 42.059 -0.155 0.000 1.140 24 L HN 0.465 nan 8.230 nan 0.000 0.463 25 K N 3.069 123.464 120.400 -0.009 0.000 2.143 25 K HA 0.512 4.832 4.320 -0.000 0.000 0.272 25 K C 0.420 176.990 176.600 -0.051 0.000 1.001 25 K CA -0.333 55.948 56.287 -0.010 0.000 0.915 25 K CB 1.523 34.020 32.500 -0.005 0.000 1.047 25 K HN 0.747 nan 8.250 nan 0.000 0.458 26 A N 2.012 124.804 122.820 -0.048 0.000 2.475 26 A HA -0.166 4.154 4.320 -0.000 0.000 0.295 26 A C 0.033 177.518 177.584 -0.164 0.000 1.457 26 A CA -0.054 51.936 52.037 -0.079 0.000 0.734 26 A CB -1.855 17.094 19.000 -0.085 0.000 1.118 26 A HN 0.633 nan 8.150 nan 0.000 0.400 27 L N 0.671 121.812 121.223 -0.136 0.000 2.615 27 L HA 0.403 4.743 4.340 -0.000 0.000 0.284 27 L C 1.493 178.036 176.870 -0.545 0.000 1.237 27 L CA 2.139 56.853 54.840 -0.211 0.000 0.905 27 L CB 0.050 42.084 42.059 -0.041 0.000 1.149 27 L HN 2.097 nan 8.230 nan 0.000 0.499 28 G N 3.319 111.470 108.800 -1.080 0.000 2.321 28 G HA2 -0.090 3.870 3.960 -0.000 0.000 0.287 28 G HA3 -0.090 3.870 3.960 -0.000 0.000 0.287 28 G C 1.084 175.245 174.900 -1.232 0.000 1.018 28 G CA 0.804 44.729 45.100 -1.959 0.000 0.855 28 G HN 2.213 nan 8.290 nan 0.000 0.507 29 G N -1.874 106.481 108.800 -0.742 0.000 2.153 29 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.252 29 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.252 29 G C 0.080 174.779 174.900 -0.336 0.000 0.994 29 G CA 0.850 45.672 45.100 -0.463 0.000 0.698 29 G HN 1.351 nan 8.290 nan 0.000 0.521 30 H N 0.405 119.358 119.070 -0.196 0.000 2.741 30 H HA 0.469 5.025 4.556 -0.000 0.000 0.282 30 H C 0.346 175.637 175.328 -0.063 0.000 1.122 30 H CA -0.830 55.154 56.048 -0.107 0.000 1.293 30 H CB 0.919 30.631 29.762 -0.083 0.000 1.415 30 H HN 0.252 nan 8.280 nan 0.000 0.472 31 E N 1.675 121.920 120.200 0.075 0.000 2.502 31 E HA 0.060 4.410 4.350 -0.000 0.000 0.261 31 E C 1.194 177.836 176.600 0.069 0.000 0.974 31 E CA 1.429 57.855 56.400 0.044 0.000 0.936 31 E CB 0.226 29.945 29.700 0.032 0.000 0.926 31 E HN 0.919 nan 8.360 nan 0.000 0.459 32 G N 3.043 111.878 108.800 0.058 0.000 2.213 32 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.236 32 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.236 32 G C 0.290 175.248 174.900 0.098 0.000 0.991 32 G CA 0.217 45.370 45.100 0.088 0.000 0.629 32 G HN 0.600 nan 8.290 nan 0.000 0.517 33 T N 2.534 117.124 114.554 0.060 0.000 2.853 33 T HA 0.538 4.888 4.350 -0.000 0.000 0.317 33 T C -1.143 173.507 174.700 -0.082 0.000 1.059 33 T CA -0.410 61.666 62.100 -0.040 0.000 0.954 33 T CB 1.351 70.257 68.868 0.063 0.000 0.994 33 T HN 0.218 nan 8.240 nan 0.000 0.479 34 D N 3.115 123.443 120.400 -0.119 0.000 2.217 34 D HA 0.463 5.103 4.640 -0.000 0.000 0.243 34 D C -0.077 176.313 176.300 0.149 0.000 1.054 34 D CA -0.487 53.529 54.000 0.026 0.000 0.838 34 D CB 1.422 42.252 40.800 0.050 0.000 1.162 34 D HN 0.261 nan 8.370 nan 0.000 0.472 35 I N 1.179 121.831 120.570 0.138 0.000 2.740 35 I HA 0.420 4.590 4.170 -0.000 0.000 0.303 35 I C -0.746 175.230 176.117 -0.235 0.000 1.044 35 I CA -0.845 60.469 61.300 0.022 0.000 1.064 35 I CB 1.625 39.587 38.000 -0.063 0.000 1.249 35 I HN 0.219 nan 8.210 nan 0.000 0.433 36 F N 7.109 126.689 119.950 -0.617 0.000 2.500 36 F HA 0.543 5.070 4.527 -0.000 0.000 0.349 36 F C -2.359 173.185 175.800 -0.426 0.000 1.127 36 F CA -2.520 55.039 58.000 -0.734 0.000 0.998 36 F CB 1.573 39.801 39.000 -1.287 0.000 1.237 36 F HN 0.171 nan 8.300 nan 0.000 0.439 37 P HA 0.233 nan 4.420 nan 0.000 0.275 37 P C -0.113 177.234 177.300 0.078 0.000 1.228 37 P CA -0.005 62.986 63.100 -0.181 0.000 0.786 37 P CB 2.047 33.391 31.700 -0.594 0.000 0.927 38 L N 1.066 122.316 121.223 0.045 0.000 2.675 38 L HA 0.392 4.732 4.340 -0.000 0.000 0.178 38 L C 0.911 177.929 176.870 0.246 0.000 1.135 38 L CA 0.337 55.263 54.840 0.143 0.000 0.855 38 L CB -0.099 41.993 42.059 0.055 0.000 1.235 38 L HN 0.293 nan 8.230 nan 0.000 0.499 42 P HA -0.056 nan 4.420 nan 0.000 0.222 42 P C 0.935 177.901 177.300 -0.556 0.000 1.147 42 P CA 0.907 63.670 63.100 -0.561 0.000 0.790 42 P CB 0.060 31.263 31.700 -0.829 0.000 0.780 43 Y N -0.944 119.350 120.300 -0.010 0.000 2.314 43 Y HA 0.038 4.588 4.550 -0.000 0.000 0.294 43 Y C 1.832 177.742 175.900 0.016 0.000 1.119 43 Y CA 0.776 58.874 58.100 -0.003 0.000 1.179 43 Y CB -1.204 37.249 38.460 -0.011 0.000 1.025 43 Y HN -0.037 nan 8.280 nan 0.000 0.541 44 N N -0.334 118.442 118.700 0.126 0.000 2.270 44 N HA 0.136 4.876 4.740 -0.000 0.000 0.198 44 N C 0.684 176.237 175.510 0.071 0.000 1.117 44 N CA 0.806 53.919 53.050 0.104 0.000 0.845 44 N CB 0.364 38.928 38.487 0.129 0.000 0.980 44 N HN 0.341 nan 8.380 nan 0.000 0.486 45 G N 1.461 110.276 108.800 0.025 0.000 2.374 45 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.289 45 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.289 45 G C -0.517 174.418 174.900 0.058 0.000 1.004 45 G CA 0.428 45.538 45.100 0.016 0.000 1.292 45 G HN 0.342 nan 8.290 nan 0.000 0.502 51 A N 1.108 124.052 122.820 0.207 0.000 2.355 51 A HA 0.744 5.064 4.320 -0.000 0.000 0.324 51 A C -0.742 176.831 177.584 -0.019 0.000 1.117 51 A CA -0.534 51.525 52.037 0.035 0.000 0.785 51 A CB 1.988 20.889 19.000 -0.165 0.000 1.254 51 A HN 0.408 nan 8.150 nan 0.000 0.453 52 S N 1.120 116.681 115.700 -0.230 0.000 2.733 52 S HA 0.674 5.144 4.470 -0.000 0.000 0.307 52 S C -1.450 172.969 174.600 -0.302 0.000 1.127 52 S CA -0.369 57.699 58.200 -0.219 0.000 1.097 52 S CB -0.312 62.655 63.200 -0.389 0.000 1.003 52 S HN 0.402 nan 8.310 nan 0.000 0.477 53 F N 3.003 123.003 119.950 0.084 0.000 2.421 53 F HA 0.680 5.207 4.527 -0.000 0.000 0.337 53 F C 0.842 176.696 175.800 0.091 0.000 1.105 53 F CA -0.694 57.369 58.000 0.105 0.000 1.049 53 F CB 1.391 40.510 39.000 0.198 0.000 1.139 53 F HN 0.638 nan 8.300 nan 0.000 0.479 54 A N 4.249 127.224 122.820 0.259 0.000 2.332 54 A HA 0.627 4.947 4.320 -0.000 0.000 0.258 54 A C -2.481 175.206 177.584 0.171 0.000 1.087 54 A CA -1.563 50.571 52.037 0.162 0.000 0.802 54 A CB -0.162 18.905 19.000 0.112 0.000 1.042 54 A HN 0.456 nan 8.150 nan 0.000 0.489 55 P HA 0.324 nan 4.420 nan 0.000 0.272 55 P C 0.799 178.149 177.300 0.084 0.000 1.230 55 P CA 1.500 64.659 63.100 0.098 0.000 0.788 55 P CB 0.563 32.306 31.700 0.072 0.000 0.949 56 G N 0.354 109.196 108.800 0.070 0.000 2.160 56 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.251 56 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.251 56 G C -0.241 174.689 174.900 0.050 0.000 1.008 56 G CA -0.302 44.831 45.100 0.055 0.000 0.724 56 G HN 0.403 nan 8.290 nan 0.000 0.514 57 L N 0.183 121.441 121.223 0.059 0.000 2.357 57 L HA 0.669 5.009 4.340 -0.000 0.000 0.273 57 L C 0.246 177.123 176.870 0.012 0.000 1.080 57 L CA -0.406 54.473 54.840 0.066 0.000 0.803 57 L CB 1.857 44.008 42.059 0.154 0.000 1.174 57 L HN 0.088 nan 8.230 nan 0.000 0.443 58 T N 3.611 118.170 114.554 0.009 0.000 3.008 58 T HA 0.445 4.795 4.350 -0.000 0.000 0.328 58 T C -0.043 174.645 174.700 -0.020 0.000 1.020 58 T CA -0.462 61.625 62.100 -0.022 0.000 1.043 58 T CB 0.654 69.505 68.868 -0.029 0.000 1.010 58 T HN 0.268 nan 8.240 nan 0.000 0.466 59 L N 3.717 124.945 121.223 0.008 0.000 2.475 59 L HA 0.456 4.796 4.340 -0.000 0.000 0.253 59 L C -1.866 174.907 176.870 -0.161 0.000 1.198 59 L CA -2.235 52.567 54.840 -0.065 0.000 0.814 59 L CB 0.199 42.257 42.059 -0.003 0.000 1.134 59 L HN 0.304 nan 8.230 nan 0.000 0.478 60 P HA 0.141 nan 4.420 nan 0.000 0.274 60 P C -0.773 176.295 177.300 -0.388 0.000 1.256 60 P CA -0.526 62.424 63.100 -0.250 0.000 0.795 60 P CB 0.433 32.012 31.700 -0.202 0.000 1.038 61 L N 2.028 123.132 121.223 -0.197 0.000 2.455 61 L HA 0.069 4.409 4.340 -0.000 0.000 0.272 61 L C 0.615 177.395 176.870 -0.151 0.000 1.174 61 L CA 0.293 55.049 54.840 -0.140 0.000 0.869 61 L CB -0.220 41.844 42.059 0.009 0.000 1.130 61 L HN 0.362 nan 8.230 nan 0.000 0.474 62 H N 4.303 123.351 119.070 -0.036 0.000 2.595 62 H HA 0.180 4.736 4.556 -0.000 0.000 0.313 62 H C -0.702 174.438 175.328 -0.315 0.000 1.023 62 H CA -0.672 55.285 56.048 -0.151 0.000 1.218 62 H CB 1.137 30.758 29.762 -0.236 0.000 1.403 62 H HN 0.355 nan 8.280 nan 0.000 0.477 63 F N 5.193 125.096 119.950 -0.080 0.000 2.424 63 F HA 0.179 4.706 4.527 0.000 0.000 0.356 63 F C 0.034 175.712 175.800 -0.202 0.000 1.110 63 F CA -0.395 57.534 58.000 -0.118 0.000 1.161 63 F CB 0.421 39.520 39.000 0.166 0.000 1.115 63 F HN 0.448 nan 8.300 nan 0.000 0.507 64 H N 4.345 123.069 119.070 -0.577 0.000 2.562 64 H HA 0.160 4.716 4.556 0.000 0.000 0.314 64 H C 1.112 176.127 175.328 -0.523 0.000 1.079 64 H CA 0.339 56.145 56.048 -0.403 0.000 1.349 64 H CB 1.457 31.035 29.762 -0.305 0.000 1.432 64 H HN 0.734 nan 8.280 nan 0.000 0.479 65 T N -0.021 114.495 114.554 -0.064 0.000 3.065 65 T HA 0.234 4.584 4.350 -0.000 0.000 0.252 65 T C 1.033 175.738 174.700 0.008 0.000 1.099 65 T CA 0.212 62.320 62.100 0.013 0.000 1.063 65 T CB 0.411 69.361 68.868 0.136 0.000 0.948 65 T HN 0.591 nan 8.240 nan 0.000 0.506 66 G N 0.997 109.793 108.800 -0.006 0.000 2.766 66 G HA2 0.544 4.504 3.960 -0.000 0.000 0.288 66 G HA3 0.544 4.504 3.960 -0.000 0.000 0.288 66 G C -0.520 174.334 174.900 -0.077 0.000 1.408 66 G CA -0.357 44.739 45.100 -0.007 0.000 0.852 66 G HN 0.373 nan 8.290 nan 0.000 0.487 67 T N -2.244 112.267 114.554 -0.072 0.000 2.860 67 T HA 0.520 4.870 4.350 -0.000 0.000 0.299 67 T C -0.283 174.266 174.700 -0.252 0.000 1.045 67 T CA -0.336 61.633 62.100 -0.218 0.000 1.071 67 T CB 1.412 70.210 68.868 -0.118 0.000 0.985 67 T HN 0.671 nan 8.240 nan 0.000 0.537 68 V N 3.147 122.785 119.914 -0.460 0.000 2.525 68 V HA 0.416 4.536 4.120 -0.000 0.000 0.299 68 V C -0.233 175.662 176.094 -0.331 0.000 1.034 68 V CA -0.894 61.212 62.300 -0.324 0.000 0.863 68 V CB 1.380 32.926 31.823 -0.461 0.000 0.999 68 V HN 0.952 nan 8.190 nan 0.000 0.423 72 T N 7.456 121.927 114.554 -0.139 0.000 2.728 72 T HA 0.353 4.703 4.350 -0.000 0.000 0.296 72 T C 1.376 175.907 174.700 -0.282 0.000 0.940 72 T CA -0.138 61.951 62.100 -0.019 0.000 1.013 72 T CB 0.564 69.475 68.868 0.072 0.000 0.912 72 T HN 0.629 nan 8.240 nan 0.000 0.484 73 I N 1.971 122.556 120.570 0.026 0.000 2.339 73 I HA 0.008 4.178 4.170 -0.000 0.000 0.245 73 I C 1.291 177.445 176.117 0.061 0.000 1.096 73 I CA 0.425 61.784 61.300 0.098 0.000 1.408 73 I CB 0.114 38.248 38.000 0.223 0.000 1.092 73 I HN 0.610 nan 8.210 nan 0.000 0.423 74 S N -0.970 114.786 115.700 0.093 0.000 2.625 74 S HA 0.775 5.245 4.470 -0.000 0.000 0.271 74 S C -0.218 174.450 174.600 0.114 0.000 1.161 74 S CA -0.260 57.988 58.200 0.079 0.000 0.820 74 S CB 1.679 64.924 63.200 0.075 0.000 1.137 74 S HN 0.636 nan 8.310 nan 0.000 0.470 75 G N -0.446 108.406 108.800 0.086 0.000 2.484 75 G HA2 0.128 4.088 3.960 -0.000 0.000 0.225 75 G HA3 0.128 4.088 3.960 -0.000 0.000 0.225 75 G C -0.257 174.690 174.900 0.078 0.000 1.250 75 G CA -0.044 45.117 45.100 0.102 0.000 0.926 75 G HN 2.207 nan 8.290 nan 0.000 0.581 76 C N 1.119 120.485 119.300 0.109 0.000 3.090 76 C HA 0.879 5.339 4.460 -0.000 0.000 0.347 76 C C -1.438 173.620 174.990 0.113 0.000 1.147 76 C CA 0.486 59.530 59.018 0.044 0.000 1.305 76 C CB 0.674 28.418 27.740 0.007 0.000 1.692 76 C HN 1.947 nan 8.230 nan 0.000 0.506 77 W N 5.303 126.505 121.300 -0.162 0.000 3.146 77 W HA 0.653 5.313 4.660 -0.000 0.000 0.319 77 W C -2.382 173.951 176.519 -0.310 0.000 1.258 77 W CA -0.940 56.163 57.345 -0.404 0.000 1.189 77 W CB 0.785 29.759 29.460 -0.810 0.000 1.412 77 W HN 1.014 nan 8.180 nan 0.000 0.567 78 Y N -0.513 119.637 120.300 -0.249 0.000 2.609 78 Y HA 0.670 5.220 4.550 -0.000 0.000 0.336 78 Y C -2.177 173.704 175.900 -0.032 0.000 1.129 78 Y CA -2.211 55.699 58.100 -0.317 0.000 1.040 78 Y CB 0.781 39.106 38.460 -0.226 0.000 1.310 78 Y HN 0.317 nan 8.280 nan 0.000 0.460 79 Y N 1.584 121.977 120.300 0.155 0.000 2.313 79 Y HA 0.305 4.855 4.550 -0.000 0.000 0.332 79 Y C 1.666 177.712 175.900 0.242 0.000 1.071 79 Y CA -0.411 57.792 58.100 0.171 0.000 1.169 79 Y CB 1.759 40.360 38.460 0.234 0.000 1.192 79 Y HN 0.924 nan 8.280 nan 0.000 0.487 80 T N 1.550 116.282 114.554 0.298 0.000 2.680 80 T HA -0.271 4.079 4.350 -0.000 0.000 0.268 80 T C 1.336 176.161 174.700 0.209 0.000 1.033 80 T CA 2.259 64.514 62.100 0.258 0.000 1.152 80 T CB 0.007 68.958 68.868 0.138 0.000 0.859 80 T HN 0.601 nan 8.240 nan 0.000 0.452 81 E N -0.068 120.232 120.200 0.167 0.000 2.208 81 E HA 0.002 4.352 4.350 -0.000 0.000 0.193 81 E C 0.159 176.593 176.600 -0.277 0.000 0.988 81 E CA 0.744 57.095 56.400 -0.082 0.000 0.828 81 E CB -0.089 29.530 29.700 -0.135 0.000 0.763 81 E HN 0.660 nan 8.360 nan 0.000 0.478 82 Y N -0.008 120.374 120.300 0.136 0.000 2.553 82 Y HA 0.243 4.794 4.550 0.000 0.000 0.369 82 Y C -1.714 174.213 175.900 0.045 0.000 0.964 82 Y CA -2.072 56.070 58.100 0.070 0.000 1.156 82 Y CB 0.897 39.385 38.460 0.046 0.000 1.218 82 Y HN 0.056 nan 8.280 nan 0.000 0.630 83 P HA -0.109 nan 4.420 nan 0.000 0.222 83 P C 1.482 178.686 177.300 -0.160 0.000 1.147 83 P CA 1.300 64.342 63.100 -0.098 0.000 0.790 83 P CB 0.343 31.953 31.700 -0.150 0.000 0.780 84 G N -0.546 108.216 108.800 -0.063 0.000 2.985 84 G HA2 -0.080 3.880 3.960 -0.000 0.000 0.209 84 G HA3 -0.080 3.880 3.960 -0.000 0.000 0.209 84 G C 0.855 175.714 174.900 -0.068 0.000 1.165 84 G CA 0.008 45.065 45.100 -0.071 0.000 0.776 84 G HN 0.338 nan 8.290 nan 0.000 0.541 85 Q N 0.756 120.520 119.800 -0.059 0.000 2.628 85 Q HA 0.188 4.528 4.340 -0.000 0.000 0.397 85 Q C -0.333 175.539 176.000 -0.214 0.000 0.916 85 Q CA -0.307 55.430 55.803 -0.110 0.000 1.071 85 Q CB 0.837 29.524 28.738 -0.084 0.000 1.367 85 Q HN 0.276 nan 8.270 nan 0.000 0.404 86 K N 1.171 121.439 120.400 -0.220 0.000 2.469 86 K HA 0.065 4.385 4.320 -0.000 0.000 0.274 86 K C 0.119 176.462 176.600 -0.428 0.000 0.983 86 K CA 0.227 56.336 56.287 -0.296 0.000 0.974 86 K CB 0.534 32.902 32.500 -0.220 0.000 0.913 86 K HN 0.114 nan 8.250 nan 0.000 0.493 87 Q N 2.028 121.406 119.800 -0.703 0.000 2.325 87 Q HA 0.235 4.575 4.340 -0.000 0.000 0.262 87 Q C -0.073 175.646 176.000 -0.468 0.000 0.968 87 Q CA -0.227 55.123 55.803 -0.756 0.000 0.877 87 Q CB 1.847 29.689 28.738 -1.493 0.000 1.253 87 Q HN 0.810 nan 8.270 nan 0.000 0.448 88 T N -2.357 112.037 114.554 -0.266 0.000 2.693 88 T HA 0.762 5.112 4.350 -0.000 0.000 0.278 88 T C -0.149 174.480 174.700 -0.119 0.000 0.994 88 T CA -0.837 61.177 62.100 -0.143 0.000 1.033 88 T CB 0.817 69.620 68.868 -0.109 0.000 1.342 88 T HN 0.530 nan 8.240 nan 0.000 0.538 89 A N -0.274 122.503 122.820 -0.073 0.000 2.580 89 A HA 0.446 4.766 4.320 -0.000 0.000 0.244 89 A C 1.677 179.200 177.584 -0.103 0.000 1.045 89 A CA 0.674 52.667 52.037 -0.073 0.000 0.761 89 A CB -1.657 17.334 19.000 -0.015 0.000 0.962 89 A HN 2.440 nan 8.150 nan 0.000 0.512 90 G N 1.039 109.712 108.800 -0.212 0.000 2.159 90 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.256 90 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.256 90 G C 0.334 175.152 174.900 -0.137 0.000 0.977 90 G CA 0.200 45.226 45.100 -0.123 0.000 0.652 90 G HN 1.181 nan 8.290 nan 0.000 0.531 91 C N 0.232 119.385 119.300 -0.243 0.000 2.452 91 C HA 0.671 5.131 4.460 -0.000 0.000 0.379 91 C C 0.315 175.317 174.990 0.020 0.000 1.275 91 C CA -0.678 58.284 59.018 -0.094 0.000 2.056 91 C CB 0.051 27.698 27.740 -0.154 0.000 2.506 91 C HN 0.436 nan 8.230 nan 0.000 0.560 92 Y N 2.913 123.256 120.300 0.073 0.000 2.468 92 Y HA 0.778 5.328 4.550 0.000 0.000 0.342 92 Y C -0.959 175.027 175.900 0.143 0.000 1.021 92 Y CA -1.181 57.042 58.100 0.204 0.000 1.079 92 Y CB 0.988 39.621 38.460 0.290 0.000 1.226 92 Y HN 0.630 nan 8.280 nan 0.000 0.460 93 L N 6.867 127.671 121.223 -0.697 0.000 2.436 93 L HA 0.457 4.797 4.340 -0.000 0.000 0.268 93 L C -2.306 174.112 176.870 -0.754 0.000 0.974 93 L CA -0.782 53.731 54.840 -0.544 0.000 0.826 93 L CB 1.605 43.580 42.059 -0.140 0.000 1.291 93 L HN 0.687 nan 8.230 nan 0.000 0.406 94 Y N 3.784 123.748 120.300 -0.560 0.000 2.331 94 Y HA 0.609 5.159 4.550 -0.000 0.000 0.338 94 Y C -0.697 175.088 175.900 -0.192 0.000 0.992 94 Y CA -0.231 57.665 58.100 -0.340 0.000 1.121 94 Y CB 1.276 39.680 38.460 -0.094 0.000 1.184 94 Y HN 0.738 nan 8.280 nan 0.000 0.469 95 E N 9.046 128.755 120.200 -0.817 0.000 2.191 95 E HA 0.370 4.720 4.350 -0.000 0.000 0.263 95 E C -2.695 173.380 176.600 -0.875 0.000 0.881 95 E CA -2.677 53.383 56.400 -0.568 0.000 0.757 95 E CB 1.818 31.340 29.700 -0.296 0.000 1.147 95 E HN 0.436 nan 8.360 nan 0.000 0.414 96 P HA 0.159 nan 4.420 nan 0.000 0.279 96 P C -0.022 177.143 177.300 -0.224 0.000 1.276 96 P CA -0.366 62.504 63.100 -0.383 0.000 0.801 96 P CB 0.669 32.361 31.700 -0.015 0.000 1.127 97 G N -1.422 107.295 108.800 -0.138 0.000 2.491 97 G HA2 0.352 4.312 3.960 -0.000 0.000 0.242 97 G HA3 0.352 4.312 3.960 -0.000 0.000 0.242 97 G C 0.912 175.728 174.900 -0.140 0.000 1.266 97 G CA 0.201 45.226 45.100 -0.126 0.000 0.844 97 G HN 0.851 nan 8.290 nan 0.000 0.571 98 G N -0.169 108.448 108.800 -0.306 0.000 2.195 98 G HA2 -0.152 3.808 3.960 -0.000 0.000 0.246 98 G HA3 -0.152 3.808 3.960 -0.000 0.000 0.246 98 G C 0.754 175.478 174.900 -0.294 0.000 0.984 98 G CA 0.940 45.879 45.100 -0.268 0.000 0.633 98 G HN 1.911 nan 8.290 nan 0.000 0.525 99 S N -0.407 115.104 115.700 -0.315 0.000 2.632 99 S HA 0.775 5.245 4.470 -0.000 0.000 0.271 99 S C -0.097 174.250 174.600 -0.423 0.000 1.260 99 S CA -0.185 57.850 58.200 -0.276 0.000 1.010 99 S CB 2.485 65.616 63.200 -0.116 0.000 0.965 99 S HN 1.316 nan 8.310 nan 0.000 0.534 100 I N 1.654 121.899 120.570 -0.541 0.000 2.534 100 I HA 0.549 4.719 4.170 -0.000 0.000 0.286 100 I C -1.585 174.111 176.117 -0.702 0.000 1.094 100 I CA -0.395 60.651 61.300 -0.423 0.000 1.055 100 I CB 1.182 39.139 38.000 -0.072 0.000 1.225 100 I HN 0.943 nan 8.210 nan 0.000 0.435 101 H N 4.225 123.166 119.070 -0.215 0.000 2.960 101 H HA 0.459 5.015 4.556 -0.000 0.000 0.338 101 H C -1.405 173.816 175.328 -0.179 0.000 1.261 101 H CA -0.772 55.087 56.048 -0.315 0.000 1.136 101 H CB 1.682 30.850 29.762 -0.990 0.000 1.875 101 H HN 0.495 nan 8.280 nan 0.000 0.550 102 Q N 1.674 121.547 119.800 0.122 0.000 2.309 102 Q HA 0.289 4.629 4.340 -0.000 0.000 0.270 102 Q C -1.530 174.671 176.000 0.335 0.000 1.023 102 Q CA -0.754 55.137 55.803 0.147 0.000 0.758 102 Q CB 1.206 29.977 28.738 0.056 0.000 1.247 102 Q HN 0.504 nan 8.270 nan 0.000 0.455 103 F N 4.302 124.338 119.950 0.144 0.000 2.484 103 F HA 0.327 4.854 4.527 -0.000 0.000 0.360 103 F C -0.526 175.157 175.800 -0.194 0.000 1.101 103 F CA 0.451 58.443 58.000 -0.013 0.000 1.251 103 F CB 0.592 39.462 39.000 -0.215 0.000 1.132 103 F HN 0.539 nan 8.300 nan 0.000 0.570 104 N N 2.755 120.974 118.700 -0.801 0.000 2.235 104 N HA 0.252 4.991 4.740 -0.000 0.000 0.293 104 N C -1.491 173.537 175.510 -0.804 0.000 1.083 104 N CA -0.611 52.001 53.050 -0.731 0.000 0.801 104 N CB 2.173 40.031 38.487 -1.049 0.000 1.559 104 N HN 0.558 nan 8.380 nan 0.000 0.472 105 T N -1.224 113.113 114.554 -0.361 0.000 2.770 105 T HA 0.461 4.811 4.350 -0.000 0.000 0.283 105 T C -2.827 171.878 174.700 0.007 0.000 0.988 105 T CA -2.091 59.928 62.100 -0.136 0.000 0.957 105 T CB 1.599 70.483 68.868 0.027 0.000 0.930 105 T HN 0.106 nan 8.240 nan 0.000 0.443 106 P HA 0.138 nan 4.420 nan 0.000 0.265 106 P C 0.825 178.178 177.300 0.087 0.000 1.187 106 P CA -0.400 62.796 63.100 0.160 0.000 0.766 106 P CB 0.632 32.415 31.700 0.139 0.000 0.820 107 R N 2.683 123.227 120.500 0.073 0.000 2.152 107 R HA -0.136 4.204 4.340 -0.000 0.000 0.232 107 R C 0.647 176.973 176.300 0.043 0.000 1.117 107 R CA 1.479 57.610 56.100 0.052 0.000 0.981 107 R CB -0.224 30.102 30.300 0.042 0.000 0.870 107 R HN 0.506 nan 8.270 nan 0.000 0.451 108 D N 0.226 120.649 120.400 0.039 0.000 2.349 108 D HA -0.041 4.599 4.640 -0.000 0.000 0.224 108 D C -0.327 175.991 176.300 0.029 0.000 1.029 108 D CA 0.133 54.148 54.000 0.026 0.000 0.879 108 D CB -0.114 40.693 40.800 0.013 0.000 0.906 108 D HN 0.137 nan 8.370 nan 0.000 0.528 109 N N 1.770 120.496 118.700 0.043 0.000 2.458 109 N HA -0.049 4.691 4.740 -0.000 0.000 0.258 109 N C 1.151 176.685 175.510 0.040 0.000 1.219 109 N CA 0.142 53.220 53.050 0.046 0.000 0.902 109 N CB 1.248 39.776 38.487 0.068 0.000 1.076 109 N HN 0.237 nan 8.380 nan 0.000 0.455 110 E N 1.038 121.258 120.200 0.033 0.000 2.208 110 E HA -0.010 4.340 4.350 -0.000 0.000 0.193 110 E C 0.674 177.294 176.600 0.033 0.000 0.988 110 E CA 0.640 57.057 56.400 0.028 0.000 0.828 110 E CB 0.248 29.961 29.700 0.021 0.000 0.763 110 E HN 0.681 nan 8.360 nan 0.000 0.478 111 G N -0.621 108.205 108.800 0.042 0.000 2.976 111 G HA2 0.216 4.176 3.960 -0.000 0.000 0.276 111 G HA3 0.216 4.176 3.960 -0.000 0.000 0.276 111 G C -1.231 173.708 174.900 0.065 0.000 1.207 111 G CA -0.718 44.408 45.100 0.043 0.000 0.803 111 G HN -0.006 nan 8.290 nan 0.000 0.572 112 Q N 0.305 120.139 119.800 0.057 0.000 2.340 112 Q HA 0.416 4.756 4.340 -0.000 0.000 0.249 112 Q C -0.541 175.536 176.000 0.128 0.000 0.957 112 Q CA 0.311 56.163 55.803 0.082 0.000 0.882 112 Q CB 1.216 29.966 28.738 0.019 0.000 1.235 112 Q HN 0.348 nan 8.270 nan 0.000 0.439 113 T N 3.006 117.691 114.554 0.219 0.000 2.758 113 T HA 0.259 4.609 4.350 -0.000 0.000 0.285 113 T C -0.378 174.526 174.700 0.339 0.000 0.981 113 T CA -0.668 61.608 62.100 0.293 0.000 0.965 113 T CB 0.711 69.803 68.868 0.373 0.000 0.927 113 T HN 0.202 nan 8.240 nan 0.000 0.448 114 E N 2.940 123.298 120.200 0.263 0.000 2.133 114 E HA 0.517 4.867 4.350 -0.000 0.000 0.274 114 E C -0.201 176.585 176.600 0.309 0.000 0.930 114 E CA -0.579 55.966 56.400 0.241 0.000 0.770 114 E CB 1.941 31.735 29.700 0.156 0.000 1.104 114 E HN 0.516 nan 8.360 nan 0.000 0.403 115 V N 0.458 120.589 119.914 0.361 0.000 3.040 115 V HA 0.660 4.780 4.120 -0.000 0.000 0.312 115 V C -0.319 175.997 176.094 0.370 0.000 1.115 115 V CA -1.075 61.463 62.300 0.397 0.000 0.998 115 V CB 2.382 34.480 31.823 0.458 0.000 1.042 115 V HN 0.639 nan 8.190 nan 0.000 0.433 116 I N 3.745 124.545 120.570 0.382 0.000 2.465 116 I HA 0.809 4.979 4.170 -0.000 0.000 0.291 116 I C -1.004 175.317 176.117 0.341 0.000 1.014 116 I CA -0.728 60.724 61.300 0.254 0.000 1.093 116 I CB 1.546 39.663 38.000 0.196 0.000 1.267 116 I HN 0.928 nan 8.210 nan 0.000 0.431 120 S N 2.574 118.333 115.700 0.098 0.000 2.565 120 S HA 0.953 5.423 4.470 -0.000 0.000 0.290 120 S C 0.324 174.959 174.600 0.059 0.000 1.150 120 S CA 0.211 58.463 58.200 0.087 0.000 1.058 120 S CB 1.493 64.749 63.200 0.093 0.000 1.032 120 S HN 1.614 nan 8.310 nan 0.000 0.510 121 G N 0.621 109.456 108.800 0.059 0.000 2.593 121 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.237 121 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.237 121 G C -0.005 174.924 174.900 0.048 0.000 1.312 121 G CA -0.177 44.955 45.100 0.053 0.000 0.896 121 G HN 1.137 nan 8.290 nan 0.000 0.574 122 C N -0.203 119.132 119.300 0.060 0.000 2.595 122 C HA 0.839 5.299 4.460 -0.000 0.000 0.338 122 C C 0.234 175.273 174.990 0.081 0.000 1.219 122 C CA -0.420 58.629 59.018 0.053 0.000 1.811 122 C CB 1.382 29.152 27.740 0.051 0.000 2.313 122 C HN 1.026 nan 8.230 nan 0.000 0.499 123 N N 1.244 119.975 118.700 0.053 0.000 2.424 123 N HA 0.605 5.345 4.740 -0.000 0.000 0.271 123 N C -1.230 174.331 175.510 0.085 0.000 0.985 123 N CA -0.183 52.894 53.050 0.046 0.000 0.921 123 N CB 1.523 39.983 38.487 -0.046 0.000 1.149 123 N HN 0.512 nan 8.380 nan 0.000 0.492 124 V N 3.586 123.603 119.914 0.172 0.000 2.384 124 V HA 0.443 4.563 4.120 -0.000 0.000 0.287 124 V C -0.344 175.746 176.094 -0.008 0.000 1.020 124 V CA -1.010 61.351 62.300 0.101 0.000 0.850 124 V CB 1.245 33.204 31.823 0.226 0.000 0.987 124 V HN 0.611 nan 8.190 nan 0.000 0.436 125 N N 4.347 122.889 118.700 -0.263 0.000 2.438 125 N HA 0.658 5.398 4.740 -0.000 0.000 0.282 125 N C -0.998 174.186 175.510 -0.543 0.000 1.037 125 N CA -0.085 52.824 53.050 -0.234 0.000 0.942 125 N CB 1.750 40.155 38.487 -0.136 0.000 1.136 125 N HN 0.463 nan 8.380 nan 0.000 0.481 126 F N -0.774 119.141 119.950 -0.059 0.000 2.620 126 F HA 0.403 4.930 4.527 -0.000 0.000 0.320 126 F C 1.080 176.837 175.800 -0.071 0.000 1.069 126 F CA -0.879 57.089 58.000 -0.053 0.000 0.953 126 F CB 1.287 40.277 39.000 -0.017 0.000 1.322 126 F HN 0.227 nan 8.300 nan 0.000 0.479 127 T N -2.653 111.995 114.554 0.158 0.000 2.847 127 T HA 0.154 4.504 4.350 -0.000 0.000 0.279 127 T C 0.726 175.461 174.700 0.059 0.000 0.984 127 T CA -0.384 61.754 62.100 0.063 0.000 0.988 127 T CB 1.505 70.400 68.868 0.045 0.000 1.040 127 T HN 0.474 nan 8.240 nan 0.000 0.528 128 Q N 0.463 120.275 119.800 0.019 0.000 2.181 128 Q HA -0.128 4.212 4.340 -0.000 0.000 0.205 128 Q C 1.680 177.678 176.000 -0.004 0.000 0.980 128 Q CA 2.078 57.883 55.803 0.003 0.000 0.862 128 Q CB -1.087 27.649 28.738 -0.002 0.000 0.905 128 Q HN 0.959 nan 8.270 nan 0.000 0.429 129 D N -2.397 118.008 120.400 0.008 0.000 2.328 129 D HA 0.184 4.824 4.640 -0.000 0.000 0.226 129 D C 1.154 177.455 176.300 0.001 0.000 1.066 129 D CA 0.817 54.818 54.000 0.001 0.000 0.861 129 D CB -0.281 40.524 40.800 0.007 0.000 0.912 129 D HN 0.519 nan 8.370 nan 0.000 0.521 130 G N -0.468 108.338 108.800 0.011 0.000 2.175 130 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.244 130 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.244 130 G C 0.300 175.315 174.900 0.190 0.000 0.982 130 G CA 0.211 45.305 45.100 -0.010 0.000 0.641 130 G HN 0.430 nan 8.290 nan 0.000 0.527 131 T N 1.027 115.706 114.554 0.208 0.000 2.814 131 T HA 0.385 4.735 4.350 -0.000 0.000 0.297 131 T C 0.076 174.963 174.700 0.312 0.000 0.956 131 T CA -0.112 62.126 62.100 0.231 0.000 1.123 131 T CB 0.945 69.883 68.868 0.117 0.000 0.902 131 T HN 0.412 nan 8.240 nan 0.000 0.528 132 Y N 4.258 124.655 120.300 0.162 0.000 2.544 132 Y HA 0.160 4.710 4.550 -0.000 0.000 0.330 132 Y C 0.509 176.323 175.900 -0.144 0.000 1.136 132 Y CA -0.170 57.829 58.100 -0.168 0.000 1.417 132 Y CB 0.175 38.543 38.460 -0.154 0.000 1.229 132 Y HN 0.644 nan 8.280 nan 0.000 0.532 133 L N 5.004 125.748 121.223 -0.797 0.000 2.362 133 L HA 0.453 4.793 4.340 -0.000 0.000 0.204 133 L C 1.100 177.515 176.870 -0.759 0.000 1.060 133 L CA 0.593 55.097 54.840 -0.560 0.000 0.827 133 L CB 0.013 41.890 42.059 -0.303 0.000 1.027 133 L HN 0.893 nan 8.230 nan 0.000 0.474 134 G N -0.693 107.424 108.800 -1.139 0.000 2.313 134 G HA2 0.339 4.299 3.960 -0.000 0.000 0.296 134 G HA3 0.339 4.299 3.960 -0.000 0.000 0.296 134 G C -2.049 172.626 174.900 -0.376 0.000 1.356 134 G CA -0.757 43.931 45.100 -0.686 0.000 0.833 134 G HN -0.139 nan 8.290 nan 0.000 0.552 135 L N 0.193 121.362 121.223 -0.090 0.000 2.334 135 L HA 0.737 5.077 4.340 -0.000 0.000 0.273 135 L C -0.074 176.759 176.870 -0.062 0.000 1.013 135 L CA -0.882 53.948 54.840 -0.016 0.000 0.816 135 L CB 2.328 44.412 42.059 0.042 0.000 1.278 135 L HN 0.475 nan 8.230 nan 0.000 0.431 136 S N 1.097 116.763 115.700 -0.058 0.000 2.524 136 S HA 0.240 4.710 4.470 -0.000 0.000 0.227 136 S C -1.043 173.492 174.600 -0.110 0.000 1.304 136 S CA -0.996 57.129 58.200 -0.125 0.000 1.185 136 S CB 0.464 63.631 63.200 -0.054 0.000 1.104 136 S HN 0.654 nan 8.310 nan 0.000 0.475 137 D N 1.370 121.686 120.400 -0.140 0.000 2.437 137 D HA 0.591 5.231 4.640 -0.000 0.000 0.259 137 D C 1.341 177.550 176.300 -0.152 0.000 1.118 137 D CA -0.790 53.145 54.000 -0.109 0.000 1.017 137 D CB 0.451 41.196 40.800 -0.093 0.000 1.120 137 D HN 0.247 nan 8.370 nan 0.000 0.541 138 A N 0.281 123.026 122.820 -0.126 0.000 1.917 138 A HA -0.078 4.242 4.320 -0.000 0.000 0.219 138 A C 2.077 179.536 177.584 -0.208 0.000 1.182 138 A CA 2.474 54.422 52.037 -0.148 0.000 0.633 138 A CB -1.618 17.297 19.000 -0.141 0.000 0.819 138 A HN 0.704 nan 8.150 nan 0.000 0.448 139 G N -0.745 107.916 108.800 -0.232 0.000 2.421 139 G HA2 -0.118 3.842 3.960 -0.000 0.000 0.216 139 G HA3 -0.118 3.842 3.960 -0.000 0.000 0.216 139 G C 1.530 176.271 174.900 -0.264 0.000 1.171 139 G CA 1.251 46.207 45.100 -0.240 0.000 0.775 139 G HN 0.341 nan 8.290 nan 0.000 0.543 140 V N 1.556 121.273 119.914 -0.329 0.000 2.295 140 V HA -0.148 3.972 4.120 -0.000 0.000 0.246 140 V C 2.819 178.497 176.094 -0.693 0.000 1.049 140 V CA 1.224 63.202 62.300 -0.536 0.000 1.024 140 V CB -0.337 31.116 31.823 -0.616 0.000 0.648 140 V HN 0.274 nan 8.190 nan 0.000 0.447 141 I N 0.117 120.395 120.570 -0.486 0.000 2.226 141 I HA -0.236 3.934 4.170 -0.000 0.000 0.245 141 I C 2.418 178.434 176.117 -0.169 0.000 1.100 141 I CA 1.725 62.862 61.300 -0.273 0.000 1.374 141 I CB -1.220 36.711 38.000 -0.114 0.000 1.057 141 I HN 0.383 nan 8.210 nan 0.000 0.413 142 K N 1.055 121.338 120.400 -0.195 0.000 2.063 142 K HA -0.211 4.109 4.320 -0.000 0.000 0.208 142 K C 1.866 178.414 176.600 -0.086 0.000 1.048 142 K CA 1.659 57.859 56.287 -0.145 0.000 0.928 142 K CB 0.044 32.475 32.500 -0.115 0.000 0.713 142 K HN 0.238 nan 8.250 nan 0.000 0.442 143 N N 0.243 118.865 118.700 -0.129 0.000 2.069 143 N HA -0.186 4.554 4.740 -0.000 0.000 0.191 143 N C 1.387 176.925 175.510 0.045 0.000 1.031 143 N CA 1.324 54.331 53.050 -0.072 0.000 0.852 143 N CB -0.441 37.966 38.487 -0.133 0.000 1.018 143 N HN 0.332 nan 8.380 nan 0.000 0.423 144 W N 1.026 122.280 121.300 -0.076 0.000 2.363 144 W HA 0.023 4.683 4.660 -0.000 0.000 0.296 144 W C 2.170 178.629 176.519 -0.101 0.000 1.212 144 W CA 0.233 57.526 57.345 -0.086 0.000 1.260 144 W CB -1.152 28.251 29.460 -0.094 0.000 1.131 144 W HN -0.108 nan 8.180 nan 0.000 0.530 145 V N 0.706 120.673 119.914 0.088 0.000 2.261 145 V HA -0.279 3.841 4.120 -0.000 0.000 0.246 145 V C 2.069 178.154 176.094 -0.015 0.000 1.047 145 V CA 2.309 64.581 62.300 -0.048 0.000 1.015 145 V CB -0.889 30.794 31.823 -0.233 0.000 0.642 145 V HN -0.034 nan 8.190 nan 0.000 0.446 146 D N -0.387 120.030 120.400 0.028 0.000 2.144 146 D HA -0.182 4.458 4.640 -0.000 0.000 0.199 146 D C 2.264 178.581 176.300 0.028 0.000 0.984 146 D CA 1.429 55.461 54.000 0.053 0.000 0.834 146 D CB -0.253 40.584 40.800 0.061 0.000 0.955 146 D HN 0.433 nan 8.370 nan 0.000 0.465 147 R N 0.847 121.369 120.500 0.037 0.000 2.090 147 R HA -0.008 4.332 4.340 -0.000 0.000 0.228 147 R C 2.078 178.381 176.300 0.005 0.000 1.110 147 R CA 1.351 57.469 56.100 0.030 0.000 0.973 147 R CB -0.118 30.218 30.300 0.060 0.000 0.869 147 R HN 0.047 nan 8.270 nan 0.000 0.440 148 A N 1.308 124.126 122.820 -0.002 0.000 1.930 148 A HA -0.080 4.240 4.320 -0.000 0.000 0.217 148 A C 2.166 179.723 177.584 -0.045 0.000 1.175 148 A CA 1.272 53.288 52.037 -0.036 0.000 0.627 148 A CB -0.463 18.504 19.000 -0.054 0.000 0.815 148 A HN 0.379 nan 8.150 nan 0.000 0.443 149 I N -0.483 120.060 120.570 -0.045 0.000 2.208 149 I HA -0.317 3.853 4.170 -0.000 0.000 0.245 149 I C 3.251 179.346 176.117 -0.036 0.000 1.097 149 I CA 1.549 62.817 61.300 -0.053 0.000 1.363 149 I CB -0.469 37.508 38.000 -0.038 0.000 1.051 149 I HN 0.491 nan 8.210 nan 0.000 0.413 150 R N 0.694 121.181 120.500 -0.021 0.000 2.064 150 R HA -0.140 4.200 4.340 -0.000 0.000 0.228 150 R C 2.148 178.438 176.300 -0.016 0.000 1.144 150 R CA 1.795 57.885 56.100 -0.015 0.000 0.932 150 R CB -1.639 28.657 30.300 -0.008 0.000 0.833 150 R HN 0.318 nan 8.270 nan 0.000 0.429 151 E N 0.869 121.059 120.200 -0.017 0.000 2.130 151 E HA -0.207 4.143 4.350 -0.000 0.000 0.196 151 E C 2.122 178.709 176.600 -0.021 0.000 0.998 151 E CA 1.697 58.085 56.400 -0.019 0.000 0.806 151 E CB -0.245 29.440 29.700 -0.025 0.000 0.738 151 E HN 0.839 nan 8.360 nan 0.000 0.459 152 Q N -0.574 119.210 119.800 -0.026 0.000 2.360 152 Q HA 0.087 4.427 4.340 -0.000 0.000 0.202 152 Q C 0.262 176.253 176.000 -0.015 0.000 0.915 152 Q CA 0.451 56.241 55.803 -0.022 0.000 0.943 152 Q CB 0.426 29.146 28.738 -0.030 0.000 1.064 152 Q HN 0.304 nan 8.270 nan 0.000 0.511 153 D N 1.304 121.694 120.400 -0.016 0.000 2.723 153 D HA -0.178 4.462 4.640 -0.000 0.000 0.236 153 D C -0.907 175.389 176.300 -0.007 0.000 1.138 153 D CA 0.365 54.360 54.000 -0.009 0.000 0.676 153 D CB -1.086 39.714 40.800 0.000 0.000 1.069 153 D HN 0.203 nan 8.370 nan 0.000 0.430 154 N N -0.296 118.387 118.700 -0.028 0.000 2.455 154 N HA 0.485 5.225 4.740 -0.000 0.000 0.280 154 N C 0.883 176.346 175.510 -0.077 0.000 1.055 154 N CA 0.555 53.580 53.050 -0.041 0.000 0.961 154 N CB 1.184 39.619 38.487 -0.087 0.000 1.121 154 N HN 0.242 nan 8.380 nan 0.000 0.476 155 G N 3.950 112.711 108.800 -0.065 0.000 3.591 155 G HA2 0.138 4.098 3.960 -0.000 0.000 0.282 155 G HA3 0.138 4.098 3.960 -0.000 0.000 0.282 155 G C 0.684 175.290 174.900 -0.490 0.000 1.238 155 G CA -0.311 44.712 45.100 -0.129 0.000 0.993 155 G HN 0.594 nan 8.290 nan 0.000 0.542 156 L N -0.636 120.239 121.223 -0.581 0.000 2.439 156 L HA 0.758 5.098 4.340 -0.000 0.000 0.261 156 L C -0.449 176.254 176.870 -0.279 0.000 1.153 156 L CA -0.877 53.557 54.840 -0.678 0.000 0.808 156 L CB 1.032 42.746 42.059 -0.573 0.000 1.126 156 L HN 0.016 nan 8.230 nan 0.000 0.460 157 R N 2.429 122.860 120.500 -0.115 0.000 2.744 157 R HA 0.548 4.888 4.340 -0.000 0.000 0.279 157 R C -1.679 174.691 176.300 0.118 0.000 0.977 157 R CA -0.617 55.458 56.100 -0.040 0.000 0.906 157 R CB 2.119 32.390 30.300 -0.049 0.000 1.197 157 R HN 0.744 nan 8.270 nan 0.000 0.463 158 Y N -0.911 119.379 120.300 -0.016 0.000 2.677 158 Y HA 0.618 5.168 4.550 -0.000 0.000 0.334 158 Y C -1.010 174.881 175.900 -0.014 0.000 1.154 158 Y CA -1.568 56.540 58.100 0.012 0.000 1.070 158 Y CB 1.042 39.494 38.460 -0.013 0.000 1.294 158 Y HN 0.189 nan 8.280 nan 0.000 0.475 159 I N 2.381 123.027 120.570 0.125 0.000 2.385 159 I HA 0.700 4.870 4.170 -0.000 0.000 0.294 159 I C -0.108 175.931 176.117 -0.130 0.000 0.988 159 I CA -0.891 60.410 61.300 0.002 0.000 1.265 159 I CB 0.740 38.855 38.000 0.191 0.000 1.388 159 I HN 0.868 nan 8.210 nan 0.000 0.480 160 A N 4.795 127.475 122.820 -0.232 0.000 2.449 160 A HA 0.853 5.173 4.320 -0.000 0.000 0.302 160 A C -0.548 176.912 177.584 -0.206 0.000 1.048 160 A CA -0.653 51.231 52.037 -0.254 0.000 0.708 160 A CB 1.601 20.516 19.000 -0.142 0.000 1.274 160 A HN 0.791 nan 8.150 nan 0.000 0.410 161 A N 1.278 123.974 122.820 -0.207 0.000 2.301 161 A HA 0.715 5.035 4.320 -0.000 0.000 0.298 161 A C 0.640 178.296 177.584 0.120 0.000 1.185 161 A CA 0.243 52.272 52.037 -0.014 0.000 0.830 161 A CB 0.211 19.244 19.000 0.054 0.000 1.112 161 A HN 2.208 nan 8.150 nan 0.000 0.508 162 A N 1.887 124.743 122.820 0.059 0.000 2.313 162 A HA 0.514 4.834 4.320 -0.000 0.000 0.261 162 A C 0.501 177.957 177.584 -0.213 0.000 1.090 162 A CA -0.208 51.834 52.037 0.008 0.000 0.807 162 A CB 0.271 19.244 19.000 -0.046 0.000 1.055 162 A HN 1.736 nan 8.150 nan 0.000 0.492 163 V N 2.343 121.927 119.914 -0.550 0.000 2.637 163 V HA 0.284 4.404 4.120 -0.000 0.000 0.296 163 V C -1.951 173.821 176.094 -0.536 0.000 1.046 163 V CA -1.377 60.228 62.300 -1.159 0.000 1.066 163 V CB 0.501 31.755 31.823 -0.949 0.000 0.968 163 V HN 0.839 nan 8.190 nan 0.000 0.483 164 P HA 0.337 nan 4.420 nan 0.000 0.269 164 P C -0.473 176.674 177.300 -0.256 0.000 1.209 164 P CA 0.060 63.006 63.100 -0.257 0.000 0.776 164 P CB 0.621 32.203 31.700 -0.197 0.000 0.876 165 T N -1.468 112.962 114.554 -0.207 0.000 2.654 165 T HA 0.474 4.824 4.350 -0.000 0.000 0.289 165 T C -0.694 173.871 174.700 -0.226 0.000 1.062 165 T CA -0.722 61.244 62.100 -0.224 0.000 1.041 165 T CB 0.143 68.950 68.868 -0.102 0.000 1.417 165 T HN 0.080 nan 8.240 nan 0.000 0.510 166 Y N 1.188 121.466 120.300 -0.036 0.000 2.411 166 Y HA 0.525 5.075 4.550 -0.000 0.000 0.333 166 Y C 1.280 177.166 175.900 -0.024 0.000 1.186 166 Y CA -0.067 58.018 58.100 -0.026 0.000 1.381 166 Y CB 0.231 38.679 38.460 -0.021 0.000 1.273 166 Y HN 0.956 nan 8.280 nan 0.000 0.546 167 A N 2.456 125.361 122.820 0.141 0.000 2.498 167 A HA 0.516 4.836 4.320 -0.000 0.000 0.239 167 A C 0.444 178.067 177.584 0.065 0.000 1.068 167 A CA -0.062 52.018 52.037 0.071 0.000 0.766 167 A CB -0.345 18.689 19.000 0.055 0.000 1.003 167 A HN 0.909 nan 8.150 nan 0.000 0.497 168 A N 0.000 122.843 122.820 0.038 0.000 2.254 168 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 168 A CA 0.000 52.053 52.037 0.026 0.000 0.836 168 A CB 0.000 19.009 19.000 0.016 0.000 0.831 168 A HN 0.000 nan 8.150 nan 0.000 0.486