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 1uxm_1_L DATA FIRST_RESID 1 DATA SEQUENCE ATKVVCVLKG DGPVQGIINF EQKESNGPVK VWGSIKGLTE GLHGFHVHEF DATA SEQUENCE GDNTAGcTSA GPHFNPLSRK HGGPKDEERH VGDLGNVTAD KDGVADVSIE DATA SEQUENCE DSVISLSGDH CIIGRTLVVH EKADDLGKGG NEESTKTGNA GSRLAcGVIG DATA SEQUENCE IAQ 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 0.000 177.614 177.584 0.050 0.000 1.274 1 A CA 0.000 52.056 52.037 0.031 0.000 0.836 1 A CB 0.000 19.012 19.000 0.020 0.000 0.831 2 T N 0.849 115.439 114.554 0.059 0.000 3.111 2 T HA 0.257 4.608 4.350 0.001 0.000 0.236 2 T C 0.493 175.259 174.700 0.110 0.000 0.984 2 T CA 0.970 63.118 62.100 0.081 0.000 1.195 2 T CB -0.010 68.901 68.868 0.072 0.000 0.929 2 T HN 0.615 nan 8.240 nan 0.000 0.431 3 K N 1.204 121.662 120.400 0.096 0.000 2.316 3 K HA 0.766 5.086 4.320 0.001 0.000 0.251 3 K C -1.510 175.134 176.600 0.074 0.000 0.934 3 K CA -0.586 55.768 56.287 0.112 0.000 0.802 3 K CB 3.119 35.686 32.500 0.111 0.000 1.171 3 K HN -0.050 nan 8.250 nan 0.000 0.426 4 V N 1.427 121.396 119.914 0.091 0.000 3.130 4 V HA 0.544 4.665 4.120 0.001 0.000 0.310 4 V C -1.216 174.939 176.094 0.101 0.000 1.158 4 V CA -0.915 61.417 62.300 0.053 0.000 1.029 4 V CB 2.486 34.299 31.823 -0.016 0.000 1.057 4 V HN 0.567 nan 8.190 nan 0.000 0.436 5 V N 1.652 121.606 119.914 0.066 0.000 3.087 5 V HA 0.780 4.901 4.120 0.001 0.000 0.306 5 V C -1.475 174.665 176.094 0.075 0.000 1.187 5 V CA -0.333 62.011 62.300 0.072 0.000 0.999 5 V CB 2.018 33.837 31.823 -0.007 0.000 1.049 5 V HN 1.160 nan 8.190 nan 0.000 0.431 6 C N 5.485 124.852 119.300 0.112 0.000 2.547 6 C HA 0.823 5.284 4.460 0.001 0.000 0.313 6 C C -0.853 174.157 174.990 0.034 0.000 1.191 6 C CA -0.272 58.790 59.018 0.074 0.000 1.474 6 C CB 1.043 28.873 27.740 0.151 0.000 2.081 6 C HN 0.844 nan 8.230 nan 0.000 0.476 7 V N 7.113 127.030 119.914 0.006 0.000 2.328 7 V HA 0.389 4.510 4.120 0.001 0.000 0.278 7 V C -0.421 175.668 176.094 -0.009 0.000 1.021 7 V CA -0.413 61.884 62.300 -0.005 0.000 0.838 7 V CB 0.984 32.799 31.823 -0.013 0.000 0.999 7 V HN 0.677 nan 8.190 nan 0.000 0.447 8 L N 6.271 127.491 121.223 -0.005 0.000 2.319 8 L HA 0.522 4.863 4.340 0.001 0.000 0.280 8 L C 0.264 177.121 176.870 -0.021 0.000 1.099 8 L CA 0.403 55.235 54.840 -0.013 0.000 0.828 8 L CB 0.327 42.387 42.059 0.001 0.000 1.150 8 L HN 0.593 nan 8.230 nan 0.000 0.442 9 K N 1.204 121.587 120.400 -0.028 0.000 2.512 9 K HA 0.891 5.212 4.320 0.001 0.000 0.263 9 K C -0.458 176.123 176.600 -0.032 0.000 0.966 9 K CA -0.934 55.336 56.287 -0.027 0.000 0.851 9 K CB 2.689 35.175 32.500 -0.023 0.000 1.395 9 K HN 0.705 nan 8.250 nan 0.000 0.440 10 G N -0.058 108.725 108.800 -0.028 0.000 2.645 10 G HA2 0.184 4.145 3.960 0.001 0.000 0.292 10 G HA3 0.184 4.145 3.960 0.001 0.000 0.292 10 G C -1.028 173.860 174.900 -0.019 0.000 1.415 10 G CA -0.645 44.439 45.100 -0.028 0.000 0.785 10 G HN 0.584 nan 8.290 nan 0.000 0.483 11 D N -0.662 119.728 120.400 -0.016 0.000 2.379 11 D HA 0.329 4.970 4.640 0.001 0.000 0.243 11 D C 1.204 177.499 176.300 -0.007 0.000 1.088 11 D CA 1.589 55.583 54.000 -0.010 0.000 0.925 11 D CB 0.344 41.140 40.800 -0.007 0.000 0.888 11 D HN 0.582 nan 8.370 nan 0.000 0.529 12 G N -0.093 108.701 108.800 -0.009 0.000 3.085 12 G HA2 0.324 4.284 3.960 0.001 0.000 0.264 12 G HA3 0.324 4.284 3.960 0.001 0.000 0.264 12 G C -1.925 172.968 174.900 -0.010 0.000 1.206 12 G CA -0.673 44.423 45.100 -0.006 0.000 0.809 12 G HN -0.119 nan 8.290 nan 0.000 0.592 13 P HA 0.241 nan 4.420 nan 0.000 0.257 13 P C 0.129 177.416 177.300 -0.022 0.000 1.241 13 P CA -0.067 63.025 63.100 -0.014 0.000 0.816 13 P CB 0.427 32.121 31.700 -0.010 0.000 1.150 14 V N 2.649 122.545 119.914 -0.028 0.000 2.479 14 V HA 0.147 4.268 4.120 0.001 0.000 0.281 14 V C 0.431 176.504 176.094 -0.035 0.000 1.031 14 V CA 0.235 62.510 62.300 -0.042 0.000 1.038 14 V CB -0.233 31.555 31.823 -0.058 0.000 0.981 14 V HN 0.276 nan 8.190 nan 0.000 0.478 15 Q N 3.827 123.607 119.800 -0.033 0.000 2.418 15 Q HA 0.882 5.222 4.340 0.001 0.000 0.282 15 Q C -0.506 175.481 176.000 -0.023 0.000 1.044 15 Q CA -0.955 54.833 55.803 -0.025 0.000 0.813 15 Q CB 2.784 31.509 28.738 -0.021 0.000 1.428 15 Q HN 0.767 nan 8.270 nan 0.000 0.402 16 G N 0.689 109.480 108.800 -0.016 0.000 2.601 16 G HA2 0.600 4.561 3.960 0.001 0.000 0.291 16 G HA3 0.600 4.561 3.960 0.001 0.000 0.291 16 G C -1.752 173.140 174.900 -0.013 0.000 1.456 16 G CA -0.830 44.261 45.100 -0.014 0.000 0.804 16 G HN 0.553 nan 8.290 nan 0.000 0.499 17 I N 0.983 121.534 120.570 -0.031 0.000 2.466 17 I HA 0.445 4.616 4.170 0.001 0.000 0.289 17 I C -0.879 175.179 176.117 -0.099 0.000 1.026 17 I CA -0.827 60.443 61.300 -0.050 0.000 1.078 17 I CB 2.105 40.069 38.000 -0.060 0.000 1.249 17 I HN 0.147 nan 8.210 nan 0.000 0.429 18 I N 5.277 125.789 120.570 -0.097 0.000 2.447 18 I HA 0.323 4.494 4.170 0.001 0.000 0.287 18 I C -0.506 175.405 176.117 -0.343 0.000 1.023 18 I CA -0.622 60.551 61.300 -0.210 0.000 1.083 18 I CB 1.560 39.533 38.000 -0.043 0.000 1.245 18 I HN 0.583 nan 8.210 nan 0.000 0.434 19 N N 5.916 124.184 118.700 -0.721 0.000 2.495 19 N HA 0.640 5.381 4.740 0.001 0.000 0.280 19 N C -1.260 173.749 175.510 -0.835 0.000 1.168 19 N CA -0.161 52.392 53.050 -0.829 0.000 0.978 19 N CB 1.086 38.616 38.487 -1.596 0.000 1.191 19 N HN 0.242 nan 8.380 nan 0.000 0.497 20 F N -0.165 119.601 119.950 -0.308 0.000 2.557 20 F HA 0.381 4.908 4.527 0.001 0.000 0.316 20 F C -0.030 175.818 175.800 0.080 0.000 1.141 20 F CA -0.728 57.250 58.000 -0.037 0.000 0.922 20 F CB 1.951 40.946 39.000 -0.007 0.000 1.194 20 F HN 0.399 nan 8.300 nan 0.000 0.443 21 E N 2.550 123.000 120.200 0.416 0.000 2.293 21 E HA 0.486 4.836 4.350 0.001 0.000 0.270 21 E C -1.651 175.104 176.600 0.258 0.000 0.879 21 E CA -0.688 55.933 56.400 0.369 0.000 0.756 21 E CB 2.145 32.157 29.700 0.520 0.000 1.208 21 E HN 0.684 nan 8.360 nan 0.000 0.428 22 Q N 4.343 124.252 119.800 0.181 0.000 2.526 22 Q HA 0.200 4.541 4.340 0.001 0.000 0.238 22 Q C -0.438 175.620 176.000 0.095 0.000 0.866 22 Q CA -0.354 55.529 55.803 0.133 0.000 0.801 22 Q CB 1.011 29.826 28.738 0.129 0.000 1.380 22 Q HN 0.617 nan 8.270 nan 0.000 0.446 23 K N 1.430 121.876 120.400 0.077 0.000 2.009 23 K HA -0.110 4.210 4.320 0.001 0.000 0.210 23 K C -0.244 176.383 176.600 0.046 0.000 1.049 23 K CA 1.479 57.799 56.287 0.055 0.000 0.929 23 K CB 0.197 32.721 32.500 0.040 0.000 0.714 23 K HN 0.480 nan 8.250 nan 0.000 0.440 24 E N -0.839 119.388 120.200 0.045 0.000 2.244 24 E HA 0.091 4.442 4.350 0.001 0.000 0.266 24 E C 0.565 177.189 176.600 0.040 0.000 0.914 24 E CA -0.297 56.125 56.400 0.036 0.000 0.794 24 E CB 1.870 31.587 29.700 0.028 0.000 1.210 24 E HN 0.054 nan 8.360 nan 0.000 0.414 25 S N 2.168 117.886 115.700 0.031 0.000 2.378 25 S HA -0.272 4.199 4.470 0.001 0.000 0.221 25 S C 1.529 176.146 174.600 0.028 0.000 1.037 25 S CA 1.436 59.653 58.200 0.029 0.000 1.069 25 S CB -0.457 62.754 63.200 0.017 0.000 1.006 25 S HN 0.523 nan 8.310 nan 0.000 0.423 26 N N 2.692 121.403 118.700 0.019 0.000 2.205 26 N HA 0.017 4.758 4.740 0.001 0.000 0.186 26 N C 1.205 176.734 175.510 0.031 0.000 1.015 26 N CA 1.003 54.062 53.050 0.015 0.000 0.862 26 N CB -1.289 37.202 38.487 0.006 0.000 0.986 26 N HN 0.624 nan 8.380 nan 0.000 0.429 27 G N 1.978 110.799 108.800 0.036 0.000 2.785 27 G HA2 0.007 3.968 3.960 0.001 0.000 0.256 27 G HA3 0.007 3.968 3.960 0.001 0.000 0.256 27 G C -2.189 172.748 174.900 0.062 0.000 1.248 27 G CA -0.540 44.586 45.100 0.044 0.000 0.914 27 G HN 0.146 nan 8.290 nan 0.000 0.580 28 P HA 0.256 nan 4.420 nan 0.000 0.272 28 P C -0.722 176.643 177.300 0.109 0.000 1.240 28 P CA -0.277 62.872 63.100 0.081 0.000 0.791 28 P CB 1.206 32.944 31.700 0.065 0.000 0.978 29 V N 1.906 121.903 119.914 0.140 0.000 2.407 29 V HA 0.260 4.380 4.120 0.001 0.000 0.291 29 V C 0.491 176.707 176.094 0.202 0.000 1.018 29 V CA -0.655 61.761 62.300 0.193 0.000 0.842 29 V CB 1.252 33.223 31.823 0.248 0.000 0.996 29 V HN 0.427 nan 8.190 nan 0.000 0.426 30 K N 3.029 123.564 120.400 0.225 0.000 2.276 30 K HA 0.544 4.865 4.320 0.001 0.000 0.283 30 K C -0.534 176.260 176.600 0.322 0.000 1.044 30 K CA -0.237 56.199 56.287 0.248 0.000 0.944 30 K CB 1.823 34.453 32.500 0.217 0.000 1.012 30 K HN 0.549 nan 8.250 nan 0.000 0.472 31 V N 4.840 124.869 119.914 0.192 0.000 2.407 31 V HA 0.688 4.809 4.120 0.001 0.000 0.291 31 V C -1.705 174.435 176.094 0.075 0.000 1.018 31 V CA -0.435 61.804 62.300 -0.101 0.000 0.842 31 V CB 0.174 31.741 31.823 -0.428 0.000 0.996 31 V HN 0.877 nan 8.190 nan 0.000 0.426 32 W N 4.851 126.016 121.300 -0.227 0.000 3.083 32 W HA 1.019 5.680 4.660 0.001 0.000 0.333 32 W C -0.264 176.173 176.519 -0.136 0.000 1.217 32 W CA -0.233 57.020 57.345 -0.154 0.000 1.170 32 W CB 1.275 30.676 29.460 -0.097 0.000 1.437 32 W HN 1.092 nan 8.180 nan 0.000 0.557 33 G N 0.311 109.074 108.800 -0.063 0.000 2.399 33 G HA2 0.445 4.406 3.960 0.001 0.000 0.256 33 G HA3 0.445 4.406 3.960 0.001 0.000 0.256 33 G C -1.631 173.233 174.900 -0.060 0.000 1.236 33 G CA -0.388 44.620 45.100 -0.154 0.000 0.914 33 G HN 0.868 nan 8.290 nan 0.000 0.482 34 S N -0.865 114.794 115.700 -0.068 0.000 2.543 34 S HA 0.739 5.210 4.470 0.001 0.000 0.271 34 S C -1.174 173.399 174.600 -0.045 0.000 1.148 34 S CA -0.557 57.614 58.200 -0.047 0.000 0.914 34 S CB 0.974 64.160 63.200 -0.024 0.000 1.096 34 S HN 0.653 nan 8.310 nan 0.000 0.471 35 I N 3.125 123.664 120.570 -0.051 0.000 2.647 35 I HA 0.548 4.719 4.170 0.001 0.000 0.295 35 I C -0.364 175.721 176.117 -0.052 0.000 1.078 35 I CA -0.752 60.520 61.300 -0.046 0.000 1.048 35 I CB 2.327 40.296 38.000 -0.050 0.000 1.239 35 I HN 0.371 nan 8.210 nan 0.000 0.421 36 K N 2.038 122.410 120.400 -0.047 0.000 2.395 36 K HA 0.649 4.970 4.320 0.001 0.000 0.245 36 K C 0.256 176.827 176.600 -0.049 0.000 1.017 36 K CA -0.563 55.698 56.287 -0.042 0.000 0.852 36 K CB 1.972 34.456 32.500 -0.027 0.000 1.311 36 K HN 0.865 nan 8.250 nan 0.000 0.452 37 G N 1.085 109.862 108.800 -0.038 0.000 2.221 37 G HA2 -0.244 3.717 3.960 0.001 0.000 0.265 37 G HA3 -0.244 3.717 3.960 0.001 0.000 0.265 37 G C -0.298 174.571 174.900 -0.052 0.000 1.041 37 G CA 0.102 45.182 45.100 -0.034 0.000 0.807 37 G HN 0.275 nan 8.290 nan 0.000 0.502 38 L N 0.705 121.883 121.223 -0.075 0.000 2.360 38 L HA 0.595 4.936 4.340 0.001 0.000 0.271 38 L C 1.470 178.350 176.870 0.017 0.000 1.057 38 L CA -0.472 54.289 54.840 -0.131 0.000 0.803 38 L CB 1.332 43.214 42.059 -0.294 0.000 1.207 38 L HN 0.361 nan 8.230 nan 0.000 0.445 39 T N -1.644 112.989 114.554 0.132 0.000 2.919 39 T HA 0.088 4.439 4.350 0.001 0.000 0.302 39 T C 0.011 174.872 174.700 0.268 0.000 1.031 39 T CA -0.714 61.499 62.100 0.189 0.000 1.127 39 T CB 0.945 69.926 68.868 0.188 0.000 0.952 39 T HN 0.609 nan 8.240 nan 0.000 0.540 40 E N 1.157 121.437 120.200 0.134 0.000 2.414 40 E HA 0.410 4.761 4.350 0.001 0.000 0.263 40 E C 0.793 177.439 176.600 0.077 0.000 1.000 40 E CA 0.735 57.195 56.400 0.100 0.000 0.914 40 E CB -0.404 29.326 29.700 0.051 0.000 0.948 40 E HN 1.088 nan 8.360 nan 0.000 0.444 41 G N 2.383 111.223 108.800 0.067 0.000 2.265 41 G HA2 -0.076 3.885 3.960 0.001 0.000 0.246 41 G HA3 -0.076 3.885 3.960 0.001 0.000 0.246 41 G C -1.570 173.313 174.900 -0.028 0.000 1.299 41 G CA -0.569 44.524 45.100 -0.012 0.000 1.117 41 G HN 0.440 nan 8.290 nan 0.000 0.485 42 L N 1.587 122.731 121.223 -0.133 0.000 2.357 42 L HA 0.726 5.067 4.340 0.001 0.000 0.273 42 L C 0.311 177.001 176.870 -0.300 0.000 1.080 42 L CA -0.478 54.304 54.840 -0.098 0.000 0.803 42 L CB 1.353 43.384 42.059 -0.047 0.000 1.174 42 L HN 0.625 nan 8.230 nan 0.000 0.443 43 H N 0.513 119.615 119.070 0.053 0.000 2.856 43 H HA 0.352 4.909 4.556 0.001 0.000 0.355 43 H C -0.106 175.294 175.328 0.119 0.000 1.079 43 H CA -0.765 55.338 56.048 0.092 0.000 1.240 43 H CB 1.999 31.811 29.762 0.084 0.000 1.701 43 H HN 0.777 nan 8.280 nan 0.000 0.527 44 G N 1.612 110.565 108.800 0.254 0.000 2.414 44 G HA2 0.183 4.144 3.960 0.001 0.000 0.236 44 G HA3 0.183 4.144 3.960 0.001 0.000 0.236 44 G C -0.921 174.026 174.900 0.079 0.000 1.293 44 G CA 0.208 45.406 45.100 0.163 0.000 0.869 44 G HN 0.404 nan 8.290 nan 0.000 0.556 45 F N 2.640 122.317 119.950 -0.456 0.000 2.745 45 F HA 0.487 5.015 4.527 0.001 0.000 0.343 45 F C -0.421 175.185 175.800 -0.324 0.000 1.196 45 F CA -0.808 57.026 58.000 -0.276 0.000 1.021 45 F CB 1.126 40.080 39.000 -0.078 0.000 1.297 45 F HN 0.658 nan 8.300 nan 0.000 0.486 46 H N 2.668 121.704 119.070 -0.057 0.000 2.985 46 H HA 0.689 5.245 4.556 0.001 0.000 0.360 46 H C -1.363 173.917 175.328 -0.081 0.000 1.221 46 H CA -1.456 54.529 56.048 -0.105 0.000 1.121 46 H CB 2.188 31.792 29.762 -0.263 0.000 1.854 46 H HN 0.220 nan 8.280 nan 0.000 0.551 47 V N 2.593 122.546 119.914 0.066 0.000 2.350 47 V HA 0.130 4.250 4.120 0.001 0.000 0.276 47 V C 0.038 176.198 176.094 0.111 0.000 1.028 47 V CA -0.450 61.886 62.300 0.060 0.000 0.860 47 V CB 0.329 32.165 31.823 0.022 0.000 0.990 47 V HN 0.704 nan 8.190 nan 0.000 0.453 48 H N 2.776 121.853 119.070 0.011 0.000 2.488 48 H HA 0.215 4.772 4.556 0.001 0.000 0.347 48 H C 0.896 176.157 175.328 -0.112 0.000 1.174 48 H CA -0.386 55.683 56.048 0.035 0.000 1.307 48 H CB 2.105 31.908 29.762 0.069 0.000 1.517 48 H HN 0.733 nan 8.280 nan 0.000 0.554 49 E N 1.774 121.902 120.200 -0.119 0.000 2.160 49 E HA -0.133 4.218 4.350 0.001 0.000 0.195 49 E C -0.542 175.705 176.600 -0.589 0.000 0.991 49 E CA 1.138 57.273 56.400 -0.441 0.000 0.810 49 E CB 0.267 29.525 29.700 -0.737 0.000 0.742 49 E HN 0.240 nan 8.360 nan 0.000 0.466 50 F N -1.083 118.869 119.950 0.004 0.000 2.520 50 F HA 0.427 4.954 4.527 0.001 0.000 0.322 50 F C 0.851 176.619 175.800 -0.054 0.000 1.103 50 F CA -0.937 57.043 58.000 -0.034 0.000 0.926 50 F CB 1.897 40.893 39.000 -0.006 0.000 1.154 50 F HN -0.192 nan 8.300 nan 0.000 0.453 51 G N 1.004 109.872 108.800 0.113 0.000 3.709 51 G HA2 0.098 4.058 3.960 0.001 0.000 0.272 51 G HA3 0.098 4.058 3.960 0.001 0.000 0.272 51 G C -0.761 174.160 174.900 0.034 0.000 1.259 51 G CA -0.124 44.990 45.100 0.023 0.000 1.512 51 G HN 0.484 nan 8.290 nan 0.000 0.625 52 D N 0.192 120.637 120.400 0.074 0.000 2.427 52 D HA 0.123 4.763 4.640 0.001 0.000 0.226 52 D C 0.250 176.559 176.300 0.015 0.000 1.076 52 D CA -0.531 53.488 54.000 0.031 0.000 0.849 52 D CB 0.541 41.352 40.800 0.018 0.000 1.052 52 D HN 0.086 nan 8.370 nan 0.000 0.515 53 N N 2.235 120.931 118.700 -0.006 0.000 2.279 53 N HA -0.026 4.714 4.740 0.001 0.000 0.226 53 N C 1.019 176.519 175.510 -0.017 0.000 1.126 53 N CA 0.085 53.127 53.050 -0.014 0.000 0.846 53 N CB 0.628 39.103 38.487 -0.021 0.000 1.050 53 N HN 0.492 nan 8.380 nan 0.000 0.502 54 T N -1.563 112.980 114.554 -0.019 0.000 2.737 54 T HA -0.127 4.224 4.350 0.001 0.000 0.269 54 T C 1.258 175.947 174.700 -0.018 0.000 1.040 54 T CA 1.025 63.112 62.100 -0.022 0.000 1.142 54 T CB -0.026 68.824 68.868 -0.029 0.000 0.861 54 T HN 0.172 nan 8.240 nan 0.000 0.456 55 A N 0.853 123.664 122.820 -0.015 0.000 3.113 55 A HA 0.730 5.051 4.320 0.001 0.000 0.307 55 A C 1.185 178.762 177.584 -0.013 0.000 1.025 55 A CA 0.017 52.047 52.037 -0.012 0.000 1.012 55 A CB -0.743 18.251 19.000 -0.009 0.000 1.085 55 A HN 1.094 nan 8.150 nan 0.000 0.519 56 G N -0.523 108.266 108.800 -0.017 0.000 2.528 56 G HA2 -0.339 3.622 3.960 0.001 0.000 0.262 56 G HA3 -0.339 3.622 3.960 0.001 0.000 0.262 56 G C 1.065 175.946 174.900 -0.032 0.000 1.200 56 G CA 0.187 45.273 45.100 -0.023 0.000 0.951 56 G HN 0.882 nan 8.290 nan 0.000 0.566 57 c N 0.636 119.209 118.600 -0.045 0.000 2.514 57 c HA 0.231 4.801 4.570 0.001 0.000 0.271 57 c C 3.096 177.148 174.090 -0.064 0.000 1.399 57 c CA 1.678 57.962 56.329 -0.076 0.000 1.765 57 c CB -1.371 41.071 42.510 -0.112 0.000 1.893 57 c HN 0.828 nan 8.230 nan 0.000 0.531 58 T N 1.870 116.409 114.554 -0.025 0.000 2.720 58 T HA -0.159 4.192 4.350 0.001 0.000 0.268 58 T C 1.924 176.647 174.700 0.039 0.000 1.037 58 T CA 2.121 64.225 62.100 0.006 0.000 1.144 58 T CB -0.395 68.480 68.868 0.011 0.000 0.864 58 T HN 0.743 nan 8.240 nan 0.000 0.444 59 S N 1.879 117.598 115.700 0.033 0.000 2.507 59 S HA 0.150 4.621 4.470 0.001 0.000 0.235 59 S C 2.271 176.957 174.600 0.144 0.000 0.988 59 S CA 0.567 58.802 58.200 0.058 0.000 0.944 59 S CB -0.505 62.702 63.200 0.012 0.000 0.762 59 S HN 0.526 nan 8.310 nan 0.000 0.526 60 A N 1.695 124.583 122.820 0.114 0.000 2.131 60 A HA 0.412 4.733 4.320 0.001 0.000 0.220 60 A C 1.632 179.386 177.584 0.283 0.000 1.158 60 A CA 0.955 53.087 52.037 0.158 0.000 0.665 60 A CB -1.382 17.619 19.000 0.001 0.000 0.795 60 A HN 1.438 nan 8.150 nan 0.000 0.460 61 G N -1.492 107.492 108.800 0.306 0.000 2.632 61 G HA2 -0.100 3.861 3.960 0.001 0.000 0.224 61 G HA3 -0.100 3.861 3.960 0.001 0.000 0.224 61 G C -2.927 172.118 174.900 0.241 0.000 1.341 61 G CA -0.211 45.079 45.100 0.316 0.000 0.880 61 G HN 0.517 nan 8.290 nan 0.000 0.566 62 P HA 0.403 nan 4.420 nan 0.000 0.284 62 P C -0.265 176.912 177.300 -0.205 0.000 1.287 62 P CA -0.724 62.325 63.100 -0.085 0.000 0.824 62 P CB 0.365 31.970 31.700 -0.157 0.000 1.180 63 H N -0.627 118.123 119.070 -0.533 0.000 3.094 63 H HA -0.053 4.504 4.556 0.001 0.000 0.320 63 H C 0.107 175.227 175.328 -0.346 0.000 1.000 63 H CA -0.541 55.141 56.048 -0.611 0.000 1.413 63 H CB -0.156 29.163 29.762 -0.738 0.000 1.405 63 H HN 0.280 nan 8.280 nan 0.000 0.586 64 F N 3.769 123.576 119.950 -0.237 0.000 2.593 64 F HA -0.089 4.439 4.527 0.001 0.000 0.393 64 F C 0.402 176.094 175.800 -0.179 0.000 1.037 64 F CA -0.153 57.719 58.000 -0.214 0.000 1.195 64 F CB -0.049 38.854 39.000 -0.162 0.000 1.034 64 F HN 0.511 nan 8.300 nan 0.000 0.552 65 N N 7.806 126.251 118.700 -0.425 0.000 2.646 65 N HA 0.286 5.026 4.740 0.001 0.000 0.303 65 N C -1.989 173.294 175.510 -0.377 0.000 1.921 65 N CA -1.410 51.420 53.050 -0.366 0.000 0.872 65 N CB 0.368 38.742 38.487 -0.189 0.000 1.327 65 N HN 0.267 nan 8.380 nan 0.000 0.492 66 P HA -0.095 nan 4.420 nan 0.000 0.218 66 P C 0.988 178.177 177.300 -0.185 0.000 1.148 66 P CA 0.840 63.724 63.100 -0.360 0.000 0.822 66 P CB 0.552 31.990 31.700 -0.436 0.000 0.784 67 L N -0.975 120.128 121.223 -0.201 0.000 2.591 67 L HA 0.119 4.460 4.340 0.001 0.000 0.228 67 L C 0.428 177.261 176.870 -0.062 0.000 1.133 67 L CA 0.056 54.840 54.840 -0.092 0.000 0.880 67 L CB -0.658 41.351 42.059 -0.083 0.000 1.033 67 L HN -0.122 nan 8.230 nan 0.000 0.450 68 S N 0.618 116.279 115.700 -0.065 0.000 3.783 68 S HA -0.143 4.327 4.470 0.001 0.000 0.360 68 S C 0.280 174.877 174.600 -0.005 0.000 1.006 68 S CA 0.574 58.759 58.200 -0.025 0.000 1.115 68 S CB -1.099 62.090 63.200 -0.017 0.000 0.893 68 S HN 0.496 nan 8.310 nan 0.000 0.475 69 R N 0.809 121.317 120.500 0.013 0.000 2.875 69 R HA 0.536 4.876 4.340 0.001 0.000 0.251 69 R C 0.387 176.681 176.300 -0.009 0.000 1.123 69 R CA -1.272 54.819 56.100 -0.016 0.000 1.064 69 R CB 1.007 31.264 30.300 -0.072 0.000 1.205 69 R HN 0.429 nan 8.270 nan 0.000 0.503 70 K N -0.062 120.286 120.400 -0.087 0.000 2.102 70 K HA 0.153 4.474 4.320 0.001 0.000 0.244 70 K C -0.167 176.171 176.600 -0.436 0.000 1.021 70 K CA -0.566 55.654 56.287 -0.113 0.000 0.913 70 K CB 0.450 32.920 32.500 -0.049 0.000 1.062 70 K HN 0.478 nan 8.250 nan 0.000 0.485 71 H N -1.132 117.642 119.070 -0.493 0.000 2.707 71 H HA 0.378 4.935 4.556 0.001 0.000 0.359 71 H C -0.104 175.031 175.328 -0.322 0.000 1.113 71 H CA 1.147 56.802 56.048 -0.655 0.000 1.422 71 H CB 0.906 30.614 29.762 -0.089 0.000 1.443 71 H HN 0.796 nan 8.280 nan 0.000 0.591 72 G N 1.389 109.641 108.800 -0.913 0.000 2.721 72 G HA2 0.496 4.457 3.960 0.001 0.000 0.296 72 G HA3 0.496 4.457 3.960 0.001 0.000 0.296 72 G C -0.606 173.977 174.900 -0.527 0.000 1.383 72 G CA -0.540 44.236 45.100 -0.541 0.000 0.788 72 G HN 0.880 nan 8.290 nan 0.000 0.500 73 G N -0.847 107.811 108.800 -0.236 0.000 2.451 73 G HA2 0.539 4.500 3.960 0.001 0.000 0.303 73 G HA3 0.539 4.500 3.960 0.001 0.000 0.303 73 G C -1.276 173.575 174.900 -0.082 0.000 1.166 73 G CA -1.101 43.931 45.100 -0.113 0.000 0.884 73 G HN 0.286 nan 8.290 nan 0.000 0.514 74 P HA -0.129 nan 4.420 nan 0.000 0.217 74 P C 1.428 178.728 177.300 -0.002 0.000 1.148 74 P CA 1.287 64.392 63.100 0.009 0.000 0.834 74 P CB 0.274 32.005 31.700 0.051 0.000 0.783 75 K N -1.239 119.156 120.400 -0.007 0.000 2.404 75 K HA 0.093 4.414 4.320 0.001 0.000 0.194 75 K C 0.083 176.670 176.600 -0.022 0.000 1.023 75 K CA 0.300 56.583 56.287 -0.006 0.000 1.094 75 K CB -0.167 32.333 32.500 -0.000 0.000 0.841 75 K HN 0.243 nan 8.250 nan 0.000 0.523 76 D N 1.563 121.936 120.400 -0.044 0.000 2.304 76 D HA -0.004 4.637 4.640 0.001 0.000 0.247 76 D C 1.158 177.423 176.300 -0.058 0.000 1.089 76 D CA 0.049 54.014 54.000 -0.058 0.000 0.910 76 D CB 1.579 42.324 40.800 -0.092 0.000 1.199 76 D HN 0.028 nan 8.370 nan 0.000 0.426 77 E N 1.076 121.247 120.200 -0.049 0.000 2.051 77 E HA -0.207 4.144 4.350 0.001 0.000 0.192 77 E C 0.133 176.693 176.600 -0.067 0.000 0.991 77 E CA 0.990 57.363 56.400 -0.044 0.000 0.799 77 E CB 0.210 29.890 29.700 -0.033 0.000 0.748 77 E HN 0.290 nan 8.360 nan 0.000 0.449 78 E N 0.516 120.665 120.200 -0.085 0.000 1.996 78 E HA 0.187 4.537 4.350 0.001 0.000 0.280 78 E C -1.068 175.421 176.600 -0.186 0.000 1.092 78 E CA -0.253 56.078 56.400 -0.116 0.000 0.862 78 E CB 0.207 29.847 29.700 -0.100 0.000 1.066 78 E HN 0.240 nan 8.360 nan 0.000 0.396 79 R N 1.654 122.027 120.500 -0.211 0.000 2.733 79 R HA 0.507 4.848 4.340 0.001 0.000 0.272 79 R C -1.036 175.102 176.300 -0.271 0.000 1.029 79 R CA -0.901 55.016 56.100 -0.304 0.000 0.888 79 R CB 0.548 30.721 30.300 -0.210 0.000 1.251 79 R HN 0.344 nan 8.270 nan 0.000 0.464 80 H N -0.642 118.348 119.070 -0.134 0.000 2.482 80 H HA 0.236 4.792 4.556 0.001 0.000 0.344 80 H C 0.733 175.955 175.328 -0.176 0.000 1.151 80 H CA -0.772 55.194 56.048 -0.137 0.000 1.300 80 H CB 1.855 31.585 29.762 -0.055 0.000 1.494 80 H HN 0.271 nan 8.280 nan 0.000 0.542 81 V N 2.287 122.113 119.914 -0.147 0.000 2.392 81 V HA -0.197 3.924 4.120 0.001 0.000 0.249 81 V C 2.240 178.321 176.094 -0.021 0.000 1.059 81 V CA 2.386 64.561 62.300 -0.207 0.000 1.051 81 V CB -0.653 30.869 31.823 -0.500 0.000 0.658 81 V HN 1.078 nan 8.190 nan 0.000 0.455 82 G N -0.772 108.038 108.800 0.017 0.000 2.848 82 G HA2 -0.086 3.875 3.960 0.001 0.000 0.208 82 G HA3 -0.086 3.875 3.960 0.001 0.000 0.208 82 G C 0.208 175.113 174.900 0.008 0.000 1.152 82 G CA -0.079 45.051 45.100 0.051 0.000 0.789 82 G HN 0.450 nan 8.290 nan 0.000 0.531 83 D N 0.781 121.194 120.400 0.022 0.000 2.367 83 D HA 0.172 4.812 4.640 0.001 0.000 0.255 83 D C 1.202 177.592 176.300 0.150 0.000 1.300 83 D CA 0.095 54.129 54.000 0.057 0.000 0.959 83 D CB 1.012 41.768 40.800 -0.073 0.000 1.064 83 D HN 0.147 nan 8.370 nan 0.000 0.509 84 L N 1.180 122.570 121.223 0.277 0.000 2.640 84 L HA 0.254 4.594 4.340 0.001 0.000 0.230 84 L C 1.502 178.540 176.870 0.280 0.000 1.123 84 L CA -0.162 54.845 54.840 0.277 0.000 0.900 84 L CB -0.188 42.089 42.059 0.363 0.000 1.146 84 L HN 0.538 nan 8.230 nan 0.000 0.484 85 G N 0.825 109.799 108.800 0.290 0.000 2.498 85 G HA2 -0.237 3.724 3.960 0.001 0.000 0.245 85 G HA3 -0.237 3.724 3.960 0.001 0.000 0.245 85 G C -0.368 174.652 174.900 0.200 0.000 1.204 85 G CA -0.461 44.770 45.100 0.218 0.000 0.933 85 G HN 0.223 nan 8.290 nan 0.000 0.574 86 N N -0.367 118.409 118.700 0.127 0.000 2.471 86 N HA 0.717 5.457 4.740 0.001 0.000 0.288 86 N C -0.058 175.452 175.510 0.001 0.000 1.220 86 N CA 0.333 53.438 53.050 0.092 0.000 0.893 86 N CB 2.004 40.535 38.487 0.073 0.000 1.256 86 N HN 1.470 nan 8.380 nan 0.000 0.534 87 V N -2.514 117.381 119.914 -0.031 0.000 3.040 87 V HA 0.731 4.852 4.120 0.001 0.000 0.312 87 V C -0.481 175.606 176.094 -0.012 0.000 1.115 87 V CA -0.601 61.622 62.300 -0.127 0.000 0.998 87 V CB 1.647 33.261 31.823 -0.349 0.000 1.042 87 V HN 0.585 nan 8.190 nan 0.000 0.433 88 T N 2.571 117.112 114.554 -0.021 0.000 2.807 88 T HA 0.822 5.173 4.350 0.001 0.000 0.279 88 T C -0.083 174.639 174.700 0.037 0.000 0.993 88 T CA 0.079 62.196 62.100 0.029 0.000 0.970 88 T CB 1.421 70.292 68.868 0.006 0.000 0.950 88 T HN 1.419 nan 8.240 nan 0.000 0.441 89 A N 3.285 126.163 122.820 0.097 0.000 2.276 89 A HA 0.638 4.959 4.320 0.001 0.000 0.316 89 A C 0.259 177.873 177.584 0.050 0.000 1.229 89 A CA -0.931 51.145 52.037 0.066 0.000 0.851 89 A CB 0.244 19.298 19.000 0.089 0.000 1.165 89 A HN 0.883 nan 8.150 nan 0.000 0.513 90 D N 1.883 122.297 120.400 0.024 0.000 2.393 90 D HA 0.094 4.735 4.640 0.001 0.000 0.246 90 D C 0.891 177.204 176.300 0.022 0.000 1.275 90 D CA -0.206 53.804 54.000 0.018 0.000 0.979 90 D CB 0.445 41.249 40.800 0.008 0.000 1.101 90 D HN 0.416 nan 8.370 nan 0.000 0.505 91 K N -0.958 119.452 120.400 0.017 0.000 2.360 91 K HA -0.101 4.220 4.320 0.001 0.000 0.201 91 K C 0.440 177.049 176.600 0.015 0.000 1.046 91 K CA 1.296 57.593 56.287 0.017 0.000 0.945 91 K CB -0.239 32.269 32.500 0.013 0.000 0.750 91 K HN 0.259 nan 8.250 nan 0.000 0.464 92 D N 0.410 120.817 120.400 0.011 0.000 2.340 92 D HA 0.094 4.735 4.640 0.001 0.000 0.220 92 D C 0.771 177.075 176.300 0.006 0.000 1.039 92 D CA 0.822 54.826 54.000 0.007 0.000 0.866 92 D CB 0.386 41.188 40.800 0.003 0.000 0.913 92 D HN 0.463 nan 8.370 nan 0.000 0.523 93 G N 0.710 109.517 108.800 0.012 0.000 2.147 93 G HA2 -0.262 3.698 3.960 0.001 0.000 0.244 93 G HA3 -0.262 3.698 3.960 0.001 0.000 0.244 93 G C 0.195 175.087 174.900 -0.013 0.000 1.005 93 G CA 0.131 45.235 45.100 0.007 0.000 0.713 93 G HN 0.280 nan 8.290 nan 0.000 0.515 94 V N 0.297 120.206 119.914 -0.009 0.000 2.398 94 V HA 0.803 4.924 4.120 0.001 0.000 0.286 94 V C 0.521 176.602 176.094 -0.022 0.000 1.026 94 V CA -0.219 62.069 62.300 -0.020 0.000 0.868 94 V CB 1.724 33.539 31.823 -0.014 0.000 0.982 94 V HN 1.180 nan 8.190 nan 0.000 0.443 95 A N 3.338 126.133 122.820 -0.041 0.000 2.273 95 A HA 0.605 4.925 4.320 0.001 0.000 0.315 95 A C -0.490 177.054 177.584 -0.065 0.000 1.256 95 A CA -0.601 51.405 52.037 -0.052 0.000 0.851 95 A CB 0.364 19.321 19.000 -0.072 0.000 1.172 95 A HN 0.753 nan 8.150 nan 0.000 0.508 96 D N 2.847 123.215 120.400 -0.052 0.000 2.411 96 D HA 0.303 4.944 4.640 0.001 0.000 0.225 96 D C -0.100 176.158 176.300 -0.070 0.000 1.156 96 D CA 0.300 54.274 54.000 -0.044 0.000 0.874 96 D CB 1.417 42.206 40.800 -0.018 0.000 1.034 96 D HN 0.217 nan 8.370 nan 0.000 0.502 97 V N 1.749 121.600 119.914 -0.104 0.000 2.546 97 V HA 0.403 4.524 4.120 0.001 0.000 0.284 97 V C 0.593 176.658 176.094 -0.049 0.000 1.050 97 V CA -0.136 62.064 62.300 -0.166 0.000 0.981 97 V CB 1.544 33.175 31.823 -0.320 0.000 0.990 97 V HN 0.495 nan 8.190 nan 0.000 0.474 98 S N 5.266 120.937 115.700 -0.049 0.000 2.545 98 S HA 0.640 5.111 4.470 0.001 0.000 0.259 98 S C -1.235 173.370 174.600 0.008 0.000 1.092 98 S CA -0.440 57.781 58.200 0.035 0.000 1.054 98 S CB 0.199 63.419 63.200 0.033 0.000 1.146 98 S HN 0.546 nan 8.310 nan 0.000 0.447 99 I N 2.916 123.507 120.570 0.035 0.000 2.865 99 I HA 0.558 4.729 4.170 0.001 0.000 0.302 99 I C -0.568 175.596 176.117 0.077 0.000 1.140 99 I CA -0.694 60.632 61.300 0.044 0.000 1.021 99 I CB 2.391 40.423 38.000 0.054 0.000 1.233 99 I HN 0.625 nan 8.210 nan 0.000 0.427 100 E N 3.368 123.611 120.200 0.072 0.000 2.241 100 E HA 0.442 4.793 4.350 0.001 0.000 0.263 100 E C -1.934 174.720 176.600 0.090 0.000 0.882 100 E CA -0.508 55.942 56.400 0.083 0.000 0.769 100 E CB 1.968 31.700 29.700 0.054 0.000 1.185 100 E HN 0.585 nan 8.360 nan 0.000 0.415 101 D N 1.884 122.354 120.400 0.117 0.000 2.738 101 D HA 0.321 4.962 4.640 0.001 0.000 0.237 101 D C -0.588 175.781 176.300 0.116 0.000 1.123 101 D CA -0.573 53.496 54.000 0.116 0.000 0.856 101 D CB 2.085 42.971 40.800 0.144 0.000 1.552 101 D HN 0.224 nan 8.370 nan 0.000 0.480 102 S N 1.323 117.081 115.700 0.097 0.000 2.554 102 S HA 0.103 4.573 4.470 0.001 0.000 0.226 102 S C 1.236 175.906 174.600 0.117 0.000 0.980 102 S CA -0.289 57.969 58.200 0.096 0.000 0.939 102 S CB 0.601 63.843 63.200 0.070 0.000 0.832 102 S HN 0.408 nan 8.310 nan 0.000 0.486 103 V N 2.052 122.043 119.914 0.128 0.000 3.125 103 V HA 0.236 4.357 4.120 0.001 0.000 0.249 103 V C 0.844 177.063 176.094 0.209 0.000 1.113 103 V CA 0.404 62.800 62.300 0.161 0.000 1.106 103 V CB -0.206 31.663 31.823 0.076 0.000 0.768 103 V HN 0.521 nan 8.190 nan 0.000 0.468 104 I N -1.709 118.967 120.570 0.178 0.000 2.886 104 I HA 0.620 4.791 4.170 0.001 0.000 0.299 104 I C 0.081 176.318 176.117 0.200 0.000 1.044 104 I CA 0.218 61.639 61.300 0.201 0.000 1.310 104 I CB 1.246 39.365 38.000 0.198 0.000 1.441 104 I HN 0.019 nan 8.210 nan 0.000 0.578 105 S N 2.336 118.149 115.700 0.188 0.000 2.579 105 S HA 0.556 5.027 4.470 0.001 0.000 0.272 105 S C -0.089 174.562 174.600 0.085 0.000 1.141 105 S CA -0.838 57.445 58.200 0.138 0.000 0.843 105 S CB 1.686 64.967 63.200 0.135 0.000 1.122 105 S HN 0.720 nan 8.310 nan 0.000 0.468 106 L N 2.280 123.543 121.223 0.066 0.000 2.640 106 L HA 0.351 4.692 4.340 0.001 0.000 0.230 106 L C 0.074 176.958 176.870 0.022 0.000 1.123 106 L CA 0.023 54.878 54.840 0.025 0.000 0.900 106 L CB 0.140 42.223 42.059 0.040 0.000 1.146 106 L HN 0.644 nan 8.230 nan 0.000 0.484 107 S N -1.795 113.927 115.700 0.038 0.000 2.671 107 S HA 0.816 5.286 4.470 0.001 0.000 0.277 107 S C 0.052 174.672 174.600 0.034 0.000 1.165 107 S CA -0.306 57.911 58.200 0.029 0.000 0.822 107 S CB 1.849 65.063 63.200 0.023 0.000 1.150 107 S HN 0.260 nan 8.310 nan 0.000 0.479 108 G N 1.168 109.982 108.800 0.023 0.000 2.697 108 G HA2 -0.269 3.692 3.960 0.001 0.000 0.240 108 G HA3 -0.269 3.692 3.960 0.001 0.000 0.240 108 G C 0.128 175.057 174.900 0.049 0.000 1.346 108 G CA 0.742 45.850 45.100 0.014 0.000 0.887 108 G HN 1.131 nan 8.290 nan 0.000 0.569 109 D N -1.267 119.151 120.400 0.031 0.000 2.264 109 D HA -0.045 4.596 4.640 0.001 0.000 0.208 109 D C 1.630 178.114 176.300 0.307 0.000 0.966 109 D CA 1.674 55.745 54.000 0.119 0.000 0.864 109 D CB -0.172 40.676 40.800 0.080 0.000 0.933 109 D HN 0.642 nan 8.370 nan 0.000 0.499 110 H N -0.457 118.688 119.070 0.125 0.000 2.660 110 H HA 0.196 4.753 4.556 0.001 0.000 0.310 110 H C -0.090 175.406 175.328 0.280 0.000 1.080 110 H CA -1.033 55.137 56.048 0.204 0.000 1.145 110 H CB -0.127 29.696 29.762 0.102 0.000 1.432 110 H HN 0.148 nan 8.280 nan 0.000 0.542 111 C N 2.062 121.540 119.300 0.296 0.000 2.632 111 C HA 0.110 4.571 4.460 0.001 0.000 0.415 111 C C 1.906 176.849 174.990 -0.079 0.000 1.332 111 C CA -0.384 58.691 59.018 0.095 0.000 1.874 111 C CB -1.298 26.462 27.740 0.033 0.000 2.596 111 C HN 0.757 nan 8.230 nan 0.000 0.590 112 I N 4.609 125.090 120.570 -0.149 0.000 4.018 112 I HA 0.344 4.515 4.170 0.001 0.000 0.337 112 I C 0.120 176.046 176.117 -0.318 0.000 1.327 112 I CA -0.297 60.807 61.300 -0.327 0.000 1.100 112 I CB -0.421 37.401 38.000 -0.298 0.000 1.025 112 I HN 0.325 nan 8.210 nan 0.000 0.396 113 I N 3.879 124.314 120.570 -0.226 0.000 2.741 113 I HA 0.090 4.260 4.170 0.001 0.000 0.288 113 I C 1.606 177.615 176.117 -0.179 0.000 1.192 113 I CA 1.102 62.290 61.300 -0.187 0.000 1.426 113 I CB -0.581 37.351 38.000 -0.113 0.000 1.367 113 I HN 0.623 nan 8.210 nan 0.000 0.563 114 G N 5.974 114.674 108.800 -0.166 0.000 2.148 114 G HA2 -0.282 3.679 3.960 0.001 0.000 0.254 114 G HA3 -0.282 3.679 3.960 0.001 0.000 0.254 114 G C 0.727 175.539 174.900 -0.146 0.000 0.981 114 G CA 0.156 45.178 45.100 -0.129 0.000 0.670 114 G HN 0.596 nan 8.290 nan 0.000 0.528 115 R N -0.864 119.505 120.500 -0.219 0.000 2.748 115 R HA 0.750 5.091 4.340 0.001 0.000 0.220 115 R C -0.379 175.827 176.300 -0.157 0.000 1.404 115 R CA -0.224 55.746 56.100 -0.218 0.000 1.039 115 R CB 0.455 30.520 30.300 -0.391 0.000 1.904 115 R HN 0.110 nan 8.270 nan 0.000 0.529 116 T N 1.329 115.812 114.554 -0.117 0.000 2.841 116 T HA 0.317 4.668 4.350 0.001 0.000 0.285 116 T C -1.322 173.337 174.700 -0.068 0.000 0.991 116 T CA -0.604 61.448 62.100 -0.080 0.000 0.966 116 T CB 1.362 70.202 68.868 -0.046 0.000 0.962 116 T HN 0.128 nan 8.240 nan 0.000 0.438 117 L N 5.238 126.402 121.223 -0.099 0.000 2.292 117 L HA 0.726 5.067 4.340 0.001 0.000 0.284 117 L C -0.867 175.905 176.870 -0.164 0.000 1.065 117 L CA -0.109 54.648 54.840 -0.139 0.000 0.806 117 L CB 0.875 42.867 42.059 -0.112 0.000 1.175 117 L HN 0.428 nan 8.230 nan 0.000 0.431 118 V N 5.375 125.166 119.914 -0.205 0.000 2.680 118 V HA 0.577 4.698 4.120 0.001 0.000 0.309 118 V C -0.724 175.217 176.094 -0.255 0.000 1.052 118 V CA -0.798 61.343 62.300 -0.264 0.000 0.908 118 V CB 2.050 33.631 31.823 -0.403 0.000 1.001 118 V HN 0.553 nan 8.190 nan 0.000 0.431 119 V N 4.116 123.916 119.914 -0.189 0.000 2.487 119 V HA 0.582 4.702 4.120 0.001 0.000 0.298 119 V C -0.553 175.486 176.094 -0.092 0.000 1.028 119 V CA -0.281 62.002 62.300 -0.029 0.000 0.860 119 V CB 1.460 33.342 31.823 0.099 0.000 0.991 119 V HN 0.920 nan 8.190 nan 0.000 0.427 120 H N 3.478 122.633 119.070 0.140 0.000 2.508 120 H HA 0.317 4.873 4.556 0.001 0.000 0.344 120 H C 0.774 176.244 175.328 0.237 0.000 1.192 120 H CA 0.265 56.415 56.048 0.170 0.000 1.290 120 H CB 1.949 31.829 29.762 0.198 0.000 1.571 120 H HN 0.861 nan 8.280 nan 0.000 0.555 121 E N 1.233 121.643 120.200 0.350 0.000 2.072 121 E HA -0.094 4.257 4.350 0.001 0.000 0.191 121 E C -0.349 176.397 176.600 0.244 0.000 0.985 121 E CA 1.119 57.684 56.400 0.274 0.000 0.801 121 E CB 0.371 30.177 29.700 0.176 0.000 0.750 121 E HN 0.439 nan 8.360 nan 0.000 0.452 122 K N -0.548 119.950 120.400 0.163 0.000 2.316 122 K HA 0.592 4.912 4.320 0.001 0.000 0.234 122 K C -0.753 175.853 176.600 0.011 0.000 1.054 122 K CA -0.626 55.674 56.287 0.022 0.000 0.879 122 K CB 1.443 33.958 32.500 0.024 0.000 1.252 122 K HN 0.050 nan 8.250 nan 0.000 0.471 123 A N 0.880 123.679 122.820 -0.035 0.000 2.386 123 A HA 0.077 4.398 4.320 0.001 0.000 0.248 123 A C -0.471 177.159 177.584 0.076 0.000 1.082 123 A CA -0.066 51.978 52.037 0.011 0.000 0.789 123 A CB 0.154 19.147 19.000 -0.011 0.000 1.025 123 A HN 0.667 nan 8.150 nan 0.000 0.490 124 D N 0.705 121.189 120.400 0.140 0.000 2.317 124 D HA 0.163 4.803 4.640 0.001 0.000 0.252 124 D C 0.141 176.540 176.300 0.164 0.000 1.174 124 D CA -0.214 53.917 54.000 0.219 0.000 0.866 124 D CB 1.031 42.057 40.800 0.378 0.000 1.127 124 D HN 0.504 nan 8.370 nan 0.000 0.467 125 D N 3.742 124.226 120.400 0.139 0.000 2.336 125 D HA -0.061 4.580 4.640 0.001 0.000 0.229 125 D C 1.145 177.514 176.300 0.114 0.000 1.061 125 D CA -0.091 53.969 54.000 0.100 0.000 0.875 125 D CB -0.588 40.251 40.800 0.065 0.000 0.904 125 D HN 0.562 nan 8.370 nan 0.000 0.525 126 L N -1.478 119.852 121.223 0.179 0.000 4.040 126 L HA -0.216 4.124 4.340 0.001 0.000 0.410 126 L C 1.290 178.197 176.870 0.063 0.000 1.187 126 L CA 0.162 55.057 54.840 0.092 0.000 0.956 126 L CB -2.331 39.748 42.059 0.034 0.000 2.022 126 L HN 0.397 nan 8.230 nan 0.000 0.897 127 G N -1.033 107.887 108.800 0.199 0.000 2.148 127 G HA2 -0.290 3.671 3.960 0.001 0.000 0.254 127 G HA3 -0.290 3.671 3.960 0.001 0.000 0.254 127 G C 0.648 175.581 174.900 0.055 0.000 0.981 127 G CA 0.557 45.736 45.100 0.132 0.000 0.670 127 G HN 0.373 nan 8.290 nan 0.000 0.528 128 K N 0.331 120.762 120.400 0.050 0.000 2.399 128 K HA 0.308 4.629 4.320 0.001 0.000 0.204 128 K C 2.017 178.632 176.600 0.024 0.000 1.023 128 K CA 0.473 56.776 56.287 0.026 0.000 1.127 128 K CB 0.539 33.050 32.500 0.020 0.000 0.856 128 K HN 0.374 nan 8.250 nan 0.000 0.514 129 G N 0.938 109.757 108.800 0.030 0.000 2.598 129 G HA2 0.007 3.967 3.960 0.001 0.000 0.215 129 G HA3 0.007 3.967 3.960 0.001 0.000 0.215 129 G C 1.075 175.982 174.900 0.012 0.000 1.131 129 G CA 0.589 45.702 45.100 0.020 0.000 0.785 129 G HN 0.390 nan 8.290 nan 0.000 0.539 130 G N -0.117 108.690 108.800 0.011 0.000 2.162 130 G HA2 -0.287 3.674 3.960 0.001 0.000 0.260 130 G HA3 -0.287 3.674 3.960 0.001 0.000 0.260 130 G C 0.212 175.114 174.900 0.004 0.000 0.976 130 G CA 0.577 45.681 45.100 0.006 0.000 0.655 130 G HN 1.044 nan 8.290 nan 0.000 0.533 131 N N -0.742 117.960 118.700 0.003 0.000 2.453 131 N HA 0.494 5.235 4.740 0.001 0.000 0.290 131 N C 0.684 176.192 175.510 -0.003 0.000 1.250 131 N CA -0.493 52.556 53.050 -0.001 0.000 0.815 131 N CB 0.929 39.413 38.487 -0.004 0.000 1.381 131 N HN 0.120 nan 8.380 nan 0.000 0.510 132 E N -0.460 119.736 120.200 -0.006 0.000 2.110 132 E HA -0.247 4.104 4.350 0.001 0.000 0.193 132 E C 0.840 177.430 176.600 -0.016 0.000 0.988 132 E CA 1.051 57.446 56.400 -0.007 0.000 0.804 132 E CB 0.120 29.816 29.700 -0.008 0.000 0.745 132 E HN 0.671 nan 8.360 nan 0.000 0.458 133 E N 0.345 120.530 120.200 -0.025 0.000 2.118 133 E HA -0.180 4.171 4.350 0.001 0.000 0.195 133 E C 1.926 178.490 176.600 -0.060 0.000 0.992 133 E CA 1.394 57.765 56.400 -0.048 0.000 0.804 133 E CB -0.435 29.237 29.700 -0.046 0.000 0.741 133 E HN 0.129 nan 8.360 nan 0.000 0.458 134 S N -1.009 114.675 115.700 -0.027 0.000 2.383 134 S HA -0.181 4.290 4.470 0.001 0.000 0.229 134 S C 1.932 176.551 174.600 0.032 0.000 1.030 134 S CA 2.071 60.271 58.200 -0.001 0.000 1.002 134 S CB -0.718 62.497 63.200 0.025 0.000 0.829 134 S HN 0.610 nan 8.310 nan 0.000 0.467 135 T N -1.958 112.612 114.554 0.028 0.000 3.148 135 T HA 0.233 4.584 4.350 0.001 0.000 0.253 135 T C 1.372 176.129 174.700 0.095 0.000 1.134 135 T CA 0.354 62.492 62.100 0.063 0.000 1.051 135 T CB -0.039 68.847 68.868 0.030 0.000 0.959 135 T HN 0.425 nan 8.240 nan 0.000 0.525 136 K N 0.755 121.159 120.400 0.006 0.000 2.325 136 K HA 0.128 4.449 4.320 0.001 0.000 0.203 136 K C 1.999 178.440 176.600 -0.266 0.000 1.128 136 K CA 1.092 57.363 56.287 -0.026 0.000 0.931 136 K CB 0.533 32.972 32.500 -0.101 0.000 1.125 136 K HN 0.457 nan 8.250 nan 0.000 0.487 137 T N -3.359 110.917 114.554 -0.463 0.000 3.058 137 T HA 0.226 4.576 4.350 0.001 0.000 0.278 137 T C 1.157 175.424 174.700 -0.722 0.000 0.974 137 T CA 0.318 62.005 62.100 -0.689 0.000 0.893 137 T CB 1.052 69.649 68.868 -0.451 0.000 1.138 137 T HN 0.280 nan 8.240 nan 0.000 0.529 138 G N 2.859 111.312 108.800 -0.577 0.000 2.179 138 G HA2 -0.333 3.627 3.960 0.001 0.000 0.257 138 G HA3 -0.333 3.627 3.960 0.001 0.000 0.257 138 G C 0.387 175.261 174.900 -0.042 0.000 1.010 138 G CA 0.094 45.131 45.100 -0.106 0.000 0.736 138 G HN 0.603 nan 8.290 nan 0.000 0.513 139 N N -2.281 116.358 118.700 -0.100 0.000 2.693 139 N HA -0.296 4.444 4.740 0.001 0.000 0.249 139 N C 1.545 177.023 175.510 -0.053 0.000 1.119 139 N CA 1.530 54.542 53.050 -0.063 0.000 0.717 139 N CB -1.310 37.164 38.487 -0.021 0.000 1.071 139 N HN 1.541 nan 8.380 nan 0.000 0.555 140 A N -0.051 122.707 122.820 -0.103 0.000 2.172 140 A HA 0.364 4.685 4.320 0.001 0.000 0.216 140 A C 1.567 179.098 177.584 -0.088 0.000 1.154 140 A CA 1.847 53.825 52.037 -0.097 0.000 0.701 140 A CB -0.281 18.657 19.000 -0.103 0.000 0.789 140 A HN 1.228 nan 8.150 nan 0.000 0.465 141 G N -1.136 107.611 108.800 -0.087 0.000 2.642 141 G HA2 -0.121 3.840 3.960 0.001 0.000 0.231 141 G HA3 -0.121 3.840 3.960 0.001 0.000 0.231 141 G C 0.218 175.246 174.900 0.213 0.000 1.338 141 G CA -0.250 44.880 45.100 0.051 0.000 0.883 141 G HN 0.915 nan 8.290 nan 0.000 0.570 142 S N 0.119 115.937 115.700 0.197 0.000 2.542 142 S HA 0.172 4.643 4.470 0.001 0.000 0.287 142 S C 1.062 175.837 174.600 0.291 0.000 1.315 142 S CA 0.679 59.001 58.200 0.202 0.000 1.037 142 S CB 0.044 63.318 63.200 0.122 0.000 0.822 142 S HN 0.627 nan 8.310 nan 0.000 0.513 143 R N 3.062 123.634 120.500 0.121 0.000 2.230 143 R HA 0.248 4.588 4.340 0.001 0.000 0.337 143 R C 0.782 177.050 176.300 -0.054 0.000 1.063 143 R CA -0.274 55.774 56.100 -0.087 0.000 0.935 143 R CB 0.206 30.404 30.300 -0.172 0.000 1.121 143 R HN 0.587 nan 8.270 nan 0.000 0.486 144 L N 1.272 122.473 121.223 -0.037 0.000 2.109 144 L HA 0.074 4.414 4.340 0.001 0.000 0.207 144 L C 0.869 177.712 176.870 -0.044 0.000 1.086 144 L CA 0.848 55.678 54.840 -0.018 0.000 0.760 144 L CB -0.012 42.048 42.059 0.001 0.000 0.910 144 L HN 0.628 nan 8.230 nan 0.000 0.437 145 A N -1.481 121.296 122.820 -0.072 0.000 2.608 145 A HA 0.601 4.921 4.320 0.001 0.000 0.292 145 A C -1.172 176.356 177.584 -0.093 0.000 1.066 145 A CA -0.410 51.588 52.037 -0.066 0.000 0.676 145 A CB 1.235 20.207 19.000 -0.046 0.000 1.277 145 A HN 0.239 nan 8.150 nan 0.000 0.413 146 c N -1.210 117.342 118.600 -0.081 0.000 3.295 146 c HA 1.044 5.615 4.570 0.001 0.000 0.341 146 c C 0.030 174.082 174.090 -0.063 0.000 1.418 146 c CA -0.054 56.218 56.329 -0.093 0.000 1.240 146 c CB 1.164 43.596 42.510 -0.130 0.000 1.562 146 c HN 2.590 nan 8.230 nan 0.000 0.457 147 G N -0.214 108.549 108.800 -0.061 0.000 2.673 147 G HA2 0.622 4.582 3.960 0.001 0.000 0.292 147 G HA3 0.622 4.582 3.960 0.001 0.000 0.292 147 G C -1.574 173.293 174.900 -0.055 0.000 1.450 147 G CA -0.434 44.639 45.100 -0.046 0.000 0.837 147 G HN 1.381 nan 8.290 nan 0.000 0.505 148 V N 1.307 121.190 119.914 -0.051 0.000 2.614 148 V HA 0.275 4.396 4.120 0.001 0.000 0.291 148 V C 0.606 176.654 176.094 -0.078 0.000 1.049 148 V CA -0.207 62.054 62.300 -0.065 0.000 1.038 148 V CB 1.119 32.911 31.823 -0.052 0.000 0.980 148 V HN 0.524 nan 8.190 nan 0.000 0.481 149 I N 4.176 124.670 120.570 -0.125 0.000 2.416 149 I HA 0.546 4.716 4.170 0.001 0.000 0.288 149 I C 0.870 176.903 176.117 -0.140 0.000 1.051 149 I CA 0.528 61.724 61.300 -0.173 0.000 1.375 149 I CB 0.888 38.689 38.000 -0.331 0.000 1.407 149 I HN 0.762 nan 8.210 nan 0.000 0.516 150 G N 6.099 114.839 108.800 -0.100 0.000 2.605 150 G HA2 0.688 4.649 3.960 0.001 0.000 0.296 150 G HA3 0.688 4.649 3.960 0.001 0.000 0.296 150 G C -0.792 174.077 174.900 -0.052 0.000 1.304 150 G CA -0.814 44.244 45.100 -0.070 0.000 0.941 150 G HN 0.435 nan 8.290 nan 0.000 0.475 151 I N 1.157 121.704 120.570 -0.038 0.000 2.588 151 I HA 0.397 4.568 4.170 0.001 0.000 0.283 151 I C 0.944 177.058 176.117 -0.005 0.000 1.119 151 I CA 0.118 61.406 61.300 -0.019 0.000 1.419 151 I CB 1.277 39.268 38.000 -0.015 0.000 1.394 151 I HN 0.535 nan 8.210 nan 0.000 0.562 152 A N 5.790 128.616 122.820 0.009 0.000 2.322 152 A HA 0.513 4.833 4.320 0.001 0.000 0.327 152 A C -0.281 177.317 177.584 0.023 0.000 1.134 152 A CA -0.577 51.469 52.037 0.015 0.000 0.831 152 A CB 1.174 20.186 19.000 0.020 0.000 1.288 152 A HN 0.720 nan 8.150 nan 0.000 0.472 153 Q N 0.000 119.814 119.800 0.024 0.000 2.315 153 Q HA 0.000 4.341 4.340 0.001 0.000 0.214 153 Q CA 0.000 55.820 55.803 0.028 0.000 1.022 153 Q CB 0.000 28.752 28.738 0.024 0.000 1.108 153 Q HN 0.000 nan 8.270 nan 0.000 0.481