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 2e8c_1_A DATA FIRST_RESID 1 DATA SEQUENCE MEVKEVELEL SSEATFLSKT SIGEITAGEK GLNPMELLLV SIGScSGVDV DATA SEQUENCE YHILKKKRQE VKDIKIFLKG KRREKHPKIY EEIEIKYVAV GKVEEKALEQ DATA SEQUENCE AVKLSTEKYc SVLAMVKPST NLKISWEVKW EE 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.303 176.300 0.004 0.000 1.140 1 M CA 0.000 55.303 55.300 0.004 0.000 0.988 1 M CB 0.000 32.602 32.600 0.003 0.000 1.302 2 E N 2.287 122.491 120.200 0.006 0.000 2.384 2 E HA 0.474 4.825 4.350 0.001 0.000 0.266 2 E C -1.154 175.450 176.600 0.005 0.000 1.012 2 E CA -0.216 56.187 56.400 0.006 0.000 0.901 2 E CB 0.892 30.597 29.700 0.007 0.000 0.967 2 E HN 0.558 nan 8.360 nan 0.000 0.435 3 V N 5.576 125.492 119.914 0.004 0.000 2.435 3 V HA 0.303 4.424 4.120 0.001 0.000 0.290 3 V C -0.111 175.985 176.094 0.003 0.000 1.030 3 V CA -0.695 61.606 62.300 0.003 0.000 0.881 3 V CB 1.556 33.380 31.823 0.002 0.000 0.983 3 V HN 0.606 nan 8.190 nan 0.000 0.445 4 K N 4.021 124.423 120.400 0.003 0.000 2.270 4 K HA 0.696 5.017 4.320 0.001 0.000 0.255 4 K C -0.720 175.880 176.600 0.000 0.000 0.936 4 K CA -0.512 55.777 56.287 0.003 0.000 0.809 4 K CB 2.521 35.024 32.500 0.004 0.000 1.131 4 K HN 0.712 nan 8.250 nan 0.000 0.427 5 E N 1.105 121.305 120.200 -0.000 0.000 2.308 5 E HA 0.431 4.781 4.350 0.001 0.000 0.275 5 E C -1.084 175.515 176.600 -0.002 0.000 0.890 5 E CA -0.966 55.433 56.400 -0.002 0.000 0.754 5 E CB 2.442 32.142 29.700 -0.001 0.000 1.207 5 E HN 0.374 nan 8.360 nan 0.000 0.426 6 V N -0.841 119.070 119.914 -0.005 0.000 3.078 6 V HA 0.683 4.803 4.120 0.001 0.000 0.311 6 V C -1.089 175.002 176.094 -0.005 0.000 1.138 6 V CA -0.787 61.511 62.300 -0.004 0.000 1.007 6 V CB 2.228 34.047 31.823 -0.007 0.000 1.045 6 V HN 0.678 nan 8.190 nan 0.000 0.432 7 E N 2.332 122.533 120.200 0.003 0.000 2.275 7 E HA 0.669 5.020 4.350 0.001 0.000 0.270 7 E C -1.869 174.745 176.600 0.024 0.000 0.882 7 E CA -0.709 55.696 56.400 0.008 0.000 0.758 7 E CB 2.533 32.242 29.700 0.015 0.000 1.195 7 E HN 0.554 nan 8.360 nan 0.000 0.419 8 L N 1.962 123.200 121.223 0.025 0.000 2.334 8 L HA 0.507 4.847 4.340 0.001 0.000 0.273 8 L C -0.333 176.645 176.870 0.181 0.000 1.013 8 L CA -0.391 54.500 54.840 0.084 0.000 0.816 8 L CB 1.655 43.695 42.059 -0.031 0.000 1.278 8 L HN 0.588 nan 8.230 nan 0.000 0.431 9 E N 1.547 121.912 120.200 0.275 0.000 2.321 9 E HA 0.386 4.737 4.350 0.001 0.000 0.278 9 E C -1.479 175.220 176.600 0.165 0.000 0.902 9 E CA -0.973 55.564 56.400 0.229 0.000 0.758 9 E CB 1.916 31.677 29.700 0.101 0.000 1.213 9 E HN 0.445 nan 8.360 nan 0.000 0.426 10 L N 3.616 124.836 121.223 -0.005 0.000 2.540 10 L HA 0.041 4.381 4.340 0.001 0.000 0.276 10 L C 0.749 177.495 176.870 -0.205 0.000 1.212 10 L CA 1.228 55.842 54.840 -0.378 0.000 0.893 10 L CB 0.844 42.714 42.059 -0.314 0.000 1.138 10 L HN 0.728 nan 8.230 nan 0.000 0.491 11 S N 0.681 116.240 115.700 -0.236 0.000 2.665 11 S HA 0.326 4.796 4.470 0.001 0.000 0.240 11 S C 0.487 175.016 174.600 -0.118 0.000 1.081 11 S CA 0.254 58.382 58.200 -0.120 0.000 0.887 11 S CB 0.066 63.224 63.200 -0.069 0.000 0.805 11 S HN 0.762 nan 8.310 nan 0.000 0.486 12 S N 0.279 115.883 115.700 -0.161 0.000 2.752 12 S HA 0.493 4.963 4.470 0.001 0.000 0.284 12 S C -1.118 173.386 174.600 -0.161 0.000 1.189 12 S CA -0.799 57.328 58.200 -0.122 0.000 0.835 12 S CB 0.912 64.065 63.200 -0.079 0.000 1.192 12 S HN 0.268 nan 8.310 nan 0.000 0.506 13 E N 0.698 120.833 120.200 -0.109 0.000 2.585 13 E HA 0.270 4.620 4.350 0.001 0.000 0.252 13 E C 0.872 177.404 176.600 -0.113 0.000 0.981 13 E CA 0.851 57.191 56.400 -0.101 0.000 0.943 13 E CB 0.108 29.774 29.700 -0.056 0.000 0.923 13 E HN 1.513 nan 8.360 nan 0.000 0.486 14 A N 3.430 126.163 122.820 -0.146 0.000 2.771 14 A HA -0.206 4.114 4.320 0.001 0.000 0.294 14 A C -0.018 177.510 177.584 -0.093 0.000 1.500 14 A CA 1.656 53.641 52.037 -0.087 0.000 0.829 14 A CB -1.852 17.157 19.000 0.016 0.000 0.998 14 A HN 0.536 nan 8.150 nan 0.000 0.526 15 T N -1.134 113.226 114.554 -0.323 0.000 2.906 15 T HA 0.752 5.102 4.350 0.001 0.000 0.295 15 T C -0.694 173.702 174.700 -0.506 0.000 1.061 15 T CA -0.307 61.682 62.100 -0.184 0.000 1.000 15 T CB 1.351 70.165 68.868 -0.091 0.000 1.103 15 T HN 0.461 nan 8.240 nan 0.000 0.486 16 F N 0.975 120.926 119.950 0.002 0.000 2.561 16 F HA 0.521 5.048 4.527 0.001 0.000 0.313 16 F C -0.362 175.439 175.800 0.002 0.000 1.126 16 F CA -1.055 56.946 58.000 0.001 0.000 0.918 16 F CB 1.328 40.329 39.000 0.002 0.000 1.199 16 F HN 0.253 nan 8.300 nan 0.000 0.444 17 L N 2.929 124.240 121.223 0.147 0.000 2.313 17 L HA 0.386 4.726 4.340 0.001 0.000 0.282 17 L C -0.321 176.618 176.870 0.114 0.000 1.092 17 L CA -0.003 54.893 54.840 0.093 0.000 0.831 17 L CB 0.734 42.823 42.059 0.051 0.000 1.159 17 L HN 0.617 nan 8.230 nan 0.000 0.442 18 S N 4.051 119.802 115.700 0.085 0.000 2.474 18 S HA 0.297 4.768 4.470 0.001 0.000 0.321 18 S C -0.367 174.256 174.600 0.038 0.000 1.080 18 S CA -0.778 57.460 58.200 0.062 0.000 1.106 18 S CB 1.328 64.558 63.200 0.050 0.000 0.984 18 S HN 0.423 nan 8.310 nan 0.000 0.464 19 K N 2.963 123.382 120.400 0.031 0.000 2.276 19 K HA 0.370 4.691 4.320 0.001 0.000 0.285 19 K C 0.233 176.841 176.600 0.013 0.000 1.062 19 K CA -0.126 56.173 56.287 0.021 0.000 0.918 19 K CB 0.356 32.868 32.500 0.020 0.000 1.055 19 K HN 0.774 nan 8.250 nan 0.000 0.477 20 T N -0.403 114.157 114.554 0.011 0.000 2.807 20 T HA 0.211 4.561 4.350 0.001 0.000 0.277 20 T C 1.012 175.715 174.700 0.005 0.000 1.006 20 T CA -0.719 61.385 62.100 0.007 0.000 1.006 20 T CB 1.349 70.220 68.868 0.006 0.000 1.274 20 T HN 0.326 nan 8.240 nan 0.000 0.569 21 S N 0.127 115.829 115.700 0.003 0.000 2.419 21 S HA -0.045 4.426 4.470 0.001 0.000 0.233 21 S C 1.843 176.443 174.600 0.001 0.000 1.016 21 S CA 1.518 59.720 58.200 0.002 0.000 0.974 21 S CB -0.752 62.449 63.200 0.001 0.000 0.786 21 S HN 0.757 nan 8.310 nan 0.000 0.492 22 I N -2.107 118.463 120.570 0.000 0.000 3.854 22 I HA 0.538 4.709 4.170 0.001 0.000 0.312 22 I C 0.838 176.955 176.117 0.000 0.000 1.273 22 I CA 0.267 61.566 61.300 -0.001 0.000 1.298 22 I CB -0.023 37.974 38.000 -0.005 0.000 1.071 22 I HN 0.170 nan 8.210 nan 0.000 0.428 23 G N 0.108 108.910 108.800 0.003 0.000 2.333 23 G HA2 0.280 4.240 3.960 0.001 0.000 0.288 23 G HA3 0.280 4.240 3.960 0.001 0.000 0.288 23 G C -1.813 173.093 174.900 0.009 0.000 1.286 23 G CA -0.832 44.271 45.100 0.005 0.000 0.865 23 G HN 0.187 nan 8.290 nan 0.000 0.506 24 E N 0.080 120.287 120.200 0.012 0.000 2.183 24 E HA 0.605 4.956 4.350 0.001 0.000 0.271 24 E C -0.249 176.363 176.600 0.019 0.000 0.919 24 E CA -0.876 55.535 56.400 0.018 0.000 0.781 24 E CB 2.482 32.194 29.700 0.020 0.000 1.140 24 E HN 0.656 nan 8.360 nan 0.000 0.402 25 I N -1.072 119.514 120.570 0.026 0.000 2.934 25 I HA 0.484 4.655 4.170 0.001 0.000 0.306 25 I C -0.287 175.855 176.117 0.042 0.000 1.110 25 I CA -0.953 60.363 61.300 0.027 0.000 1.019 25 I CB 1.343 39.357 38.000 0.023 0.000 1.227 25 I HN 0.423 nan 8.210 nan 0.000 0.434 26 T N 1.610 116.188 114.554 0.040 0.000 2.767 26 T HA 0.849 5.199 4.350 0.001 0.000 0.288 26 T C -0.103 174.636 174.700 0.066 0.000 0.963 26 T CA -0.516 61.615 62.100 0.053 0.000 1.019 26 T CB 1.066 69.953 68.868 0.032 0.000 0.923 26 T HN 1.105 nan 8.240 nan 0.000 0.468 27 A N 2.437 125.320 122.820 0.105 0.000 2.356 27 A HA 1.025 5.346 4.320 0.001 0.000 0.310 27 A C 0.439 178.126 177.584 0.171 0.000 1.075 27 A CA -0.185 51.917 52.037 0.109 0.000 0.746 27 A CB 1.234 20.287 19.000 0.088 0.000 1.221 27 A HN 1.820 nan 8.150 nan 0.000 0.443 28 G N 0.491 109.368 108.800 0.128 0.000 2.320 28 G HA2 0.157 4.117 3.960 0.001 0.000 0.274 28 G HA3 0.157 4.117 3.960 0.001 0.000 0.274 28 G C 0.480 175.431 174.900 0.085 0.000 1.324 28 G CA 0.168 45.358 45.100 0.150 0.000 0.957 28 G HN 0.776 nan 8.290 nan 0.000 0.481 29 E N -0.053 120.191 120.200 0.073 0.000 2.130 29 E HA -0.131 4.220 4.350 0.001 0.000 0.196 29 E C 1.559 178.175 176.600 0.027 0.000 0.998 29 E CA 1.582 58.008 56.400 0.043 0.000 0.806 29 E CB -0.127 29.591 29.700 0.031 0.000 0.738 29 E HN 0.381 nan 8.360 nan 0.000 0.459 30 K N -0.804 119.607 120.400 0.017 0.000 2.455 30 K HA 0.223 4.543 4.320 0.001 0.000 0.206 30 K C 0.190 176.798 176.600 0.014 0.000 1.027 30 K CA -0.013 56.279 56.287 0.008 0.000 1.113 30 K CB 1.661 34.156 32.500 -0.008 0.000 0.850 30 K HN 0.087 nan 8.250 nan 0.000 0.503 31 G N 0.350 109.167 108.800 0.029 0.000 3.195 31 G HA2 0.368 4.328 3.960 0.001 0.000 0.217 31 G HA3 0.368 4.328 3.960 0.001 0.000 0.217 31 G C -1.007 173.915 174.900 0.037 0.000 1.166 31 G CA -0.882 44.237 45.100 0.032 0.000 0.812 31 G HN 0.015 nan 8.290 nan 0.000 0.617 32 L N 2.176 123.423 121.223 0.040 0.000 2.513 32 L HA 0.089 4.429 4.340 0.001 0.000 0.272 32 L C 0.838 177.736 176.870 0.047 0.000 1.187 32 L CA -0.378 54.486 54.840 0.039 0.000 0.895 32 L CB 0.279 42.359 42.059 0.036 0.000 1.147 32 L HN 0.494 nan 8.230 nan 0.000 0.483 33 N N 5.418 124.144 118.700 0.045 0.000 2.468 33 N HA 0.024 4.764 4.740 0.001 0.000 0.265 33 N C -1.868 173.671 175.510 0.049 0.000 1.199 33 N CA -1.160 51.919 53.050 0.048 0.000 0.928 33 N CB 1.553 40.069 38.487 0.049 0.000 1.059 33 N HN 0.292 nan 8.380 nan 0.000 0.467 34 P HA -0.151 nan 4.420 nan 0.000 0.215 34 P C 1.620 178.944 177.300 0.039 0.000 1.157 34 P CA 1.433 64.552 63.100 0.033 0.000 0.874 34 P CB 0.190 31.901 31.700 0.019 0.000 0.790 35 M N -1.113 118.510 119.600 0.038 0.000 2.319 35 M HA -0.097 4.384 4.480 0.001 0.000 0.265 35 M C 1.792 178.204 176.300 0.187 0.000 1.068 35 M CA 1.557 56.898 55.300 0.068 0.000 1.118 35 M CB -1.184 31.393 32.600 -0.038 0.000 1.395 35 M HN 0.097 nan 8.290 nan 0.000 0.435 36 E N 0.029 120.306 120.200 0.128 0.000 2.152 36 E HA -0.070 4.280 4.350 0.001 0.000 0.192 36 E C 2.105 178.753 176.600 0.080 0.000 0.983 36 E CA 0.652 57.119 56.400 0.111 0.000 0.818 36 E CB 0.026 29.770 29.700 0.073 0.000 0.758 36 E HN 0.437 nan 8.360 nan 0.000 0.467 37 L N 0.784 122.047 121.223 0.067 0.000 2.141 37 L HA -0.167 4.173 4.340 0.001 0.000 0.209 37 L C 2.478 179.382 176.870 0.055 0.000 1.094 37 L CA 0.327 55.196 54.840 0.048 0.000 0.763 37 L CB -0.206 41.876 42.059 0.038 0.000 0.908 37 L HN 0.211 nan 8.230 nan 0.000 0.437 38 L N -0.123 121.151 121.223 0.086 0.000 2.046 38 L HA -0.197 4.144 4.340 0.001 0.000 0.208 38 L C 2.259 179.184 176.870 0.092 0.000 1.077 38 L CA 1.733 56.633 54.840 0.101 0.000 0.747 38 L CB -0.402 41.751 42.059 0.157 0.000 0.896 38 L HN 0.107 nan 8.230 nan 0.000 0.432 39 L N -1.652 119.627 121.223 0.094 0.000 2.083 39 L HA -0.180 4.161 4.340 0.001 0.000 0.209 39 L C 2.423 179.291 176.870 -0.002 0.000 1.083 39 L CA 0.894 55.744 54.840 0.016 0.000 0.752 39 L CB -0.612 41.430 42.059 -0.028 0.000 0.899 39 L HN 0.131 nan 8.230 nan 0.000 0.433 40 V N -0.895 119.024 119.914 0.009 0.000 2.427 40 V HA -0.242 3.878 4.120 0.001 0.000 0.248 40 V C 2.547 178.642 176.094 0.001 0.000 1.051 40 V CA 1.896 64.193 62.300 -0.006 0.000 1.048 40 V CB -0.259 31.563 31.823 -0.001 0.000 0.666 40 V HN 0.385 nan 8.190 nan 0.000 0.456 41 S N 0.083 115.793 115.700 0.017 0.000 2.368 41 S HA -0.121 4.350 4.470 0.001 0.000 0.225 41 S C 1.883 176.499 174.600 0.027 0.000 1.030 41 S CA 1.683 59.897 58.200 0.023 0.000 0.999 41 S CB -0.310 62.908 63.200 0.031 0.000 0.844 41 S HN 0.511 nan 8.310 nan 0.000 0.459 42 I N 1.459 122.047 120.570 0.029 0.000 2.163 42 I HA -0.117 4.054 4.170 0.001 0.000 0.240 42 I C 2.777 178.913 176.117 0.033 0.000 1.081 42 I CA 1.215 62.536 61.300 0.036 0.000 1.353 42 I CB -0.969 37.048 38.000 0.028 0.000 1.054 42 I HN 0.376 nan 8.210 nan 0.000 0.407 43 G N 0.710 109.509 108.800 -0.002 0.000 2.440 43 G HA2 -0.283 3.678 3.960 0.001 0.000 0.218 43 G HA3 -0.283 3.678 3.960 0.001 0.000 0.218 43 G C 1.811 176.718 174.900 0.011 0.000 1.154 43 G CA 1.200 46.288 45.100 -0.020 0.000 0.767 43 G HN 0.510 nan 8.290 nan 0.000 0.552 44 S N -0.262 115.439 115.700 0.002 0.000 2.368 44 S HA -0.197 4.274 4.470 0.001 0.000 0.224 44 S C 2.427 177.042 174.600 0.026 0.000 1.029 44 S CA 1.279 59.480 58.200 0.001 0.000 0.988 44 S CB -1.072 62.121 63.200 -0.012 0.000 0.838 44 S HN 0.485 nan 8.310 nan 0.000 0.462 45 c N 1.593 120.218 118.600 0.041 0.000 2.413 45 c HA -0.062 4.509 4.570 0.001 0.000 0.277 45 c C 3.122 177.263 174.090 0.085 0.000 1.228 45 c CA 1.556 57.921 56.329 0.060 0.000 1.731 45 c CB -1.540 41.007 42.510 0.062 0.000 2.042 45 c HN 0.660 nan 8.230 nan 0.000 0.468 46 S N -0.033 115.734 115.700 0.111 0.000 2.368 46 S HA 0.001 4.471 4.470 0.001 0.000 0.224 46 S C 2.021 176.711 174.600 0.150 0.000 1.029 46 S CA 1.942 60.236 58.200 0.156 0.000 0.988 46 S CB -0.824 62.533 63.200 0.261 0.000 0.838 46 S HN 0.832 nan 8.310 nan 0.000 0.462 47 G N 0.908 109.793 108.800 0.142 0.000 2.469 47 G HA2 -0.171 3.789 3.960 0.001 0.000 0.219 47 G HA3 -0.171 3.789 3.960 0.001 0.000 0.219 47 G C 1.471 176.404 174.900 0.055 0.000 1.150 47 G CA 1.213 46.377 45.100 0.108 0.000 0.763 47 G HN 0.475 nan 8.290 nan 0.000 0.561 48 V N 1.282 121.216 119.914 0.034 0.000 2.343 48 V HA -0.160 3.960 4.120 0.001 0.000 0.247 48 V C 2.600 178.744 176.094 0.084 0.000 1.051 48 V CA 2.156 64.466 62.300 0.016 0.000 1.036 48 V CB -0.380 31.480 31.823 0.061 0.000 0.654 48 V HN 0.301 nan 8.190 nan 0.000 0.451 49 D N 0.155 120.609 120.400 0.090 0.000 2.084 49 D HA -0.140 4.501 4.640 0.001 0.000 0.194 49 D C 2.227 178.536 176.300 0.016 0.000 0.990 49 D CA 1.484 55.519 54.000 0.058 0.000 0.826 49 D CB -0.500 40.336 40.800 0.060 0.000 0.971 49 D HN 0.314 nan 8.370 nan 0.000 0.453 50 V N 0.783 120.694 119.914 -0.005 0.000 2.332 50 V HA -0.288 3.832 4.120 0.001 0.000 0.248 50 V C 2.251 178.321 176.094 -0.039 0.000 1.055 50 V CA 1.568 63.832 62.300 -0.059 0.000 1.038 50 V CB -0.698 31.080 31.823 -0.075 0.000 0.651 50 V HN 0.189 nan 8.190 nan 0.000 0.450 51 Y N 0.528 120.744 120.300 -0.140 0.000 2.097 51 Y HA -0.287 4.263 4.550 0.001 0.000 0.282 51 Y C 2.795 178.575 175.900 -0.200 0.000 1.152 51 Y CA 2.258 60.237 58.100 -0.201 0.000 1.136 51 Y CB -0.432 37.843 38.460 -0.307 0.000 0.975 51 Y HN 0.336 nan 8.280 nan 0.000 0.498 52 H N -0.131 118.978 119.070 0.065 0.000 2.353 52 H HA -0.150 4.406 4.556 0.001 0.000 0.300 52 H C 2.470 177.706 175.328 -0.153 0.000 1.090 52 H CA 2.030 58.047 56.048 -0.052 0.000 1.327 52 H CB -0.448 29.303 29.762 -0.018 0.000 1.383 52 H HN 0.433 nan 8.280 nan 0.000 0.508 53 I N 0.465 121.014 120.570 -0.034 0.000 2.202 53 I HA -0.244 3.926 4.170 0.001 0.000 0.242 53 I C 2.482 178.527 176.117 -0.119 0.000 1.091 53 I CA 0.800 62.047 61.300 -0.088 0.000 1.368 53 I CB -0.268 37.674 38.000 -0.097 0.000 1.058 53 I HN 0.102 nan 8.210 nan 0.000 0.410 54 L N 0.689 121.818 121.223 -0.158 0.000 2.079 54 L HA -0.249 4.092 4.340 0.001 0.000 0.210 54 L C 2.631 179.382 176.870 -0.198 0.000 1.081 54 L CA 1.474 56.209 54.840 -0.174 0.000 0.752 54 L CB -0.556 41.387 42.059 -0.194 0.000 0.896 54 L HN 0.268 nan 8.230 nan 0.000 0.433 55 K N 0.836 121.074 120.400 -0.270 0.000 2.057 55 K HA -0.231 4.089 4.320 0.001 0.000 0.206 55 K C 2.242 178.761 176.600 -0.135 0.000 1.050 55 K CA 1.391 57.528 56.287 -0.251 0.000 0.935 55 K CB 0.016 32.314 32.500 -0.337 0.000 0.715 55 K HN 0.081 nan 8.250 nan 0.000 0.439 56 K N 0.970 121.309 120.400 -0.103 0.000 2.147 56 K HA -0.114 4.206 4.320 0.001 0.000 0.205 56 K C 0.799 177.361 176.600 -0.063 0.000 1.049 56 K CA 1.358 57.603 56.287 -0.069 0.000 0.936 56 K CB 0.149 32.611 32.500 -0.062 0.000 0.722 56 K HN 0.033 nan 8.250 nan 0.000 0.446 57 K N 0.993 121.349 120.400 -0.073 0.000 2.596 57 K HA 0.105 4.426 4.320 0.001 0.000 0.211 57 K C -0.492 176.077 176.600 -0.052 0.000 1.046 57 K CA -0.151 56.103 56.287 -0.056 0.000 1.202 57 K CB 0.464 32.931 32.500 -0.056 0.000 0.925 57 K HN 0.119 nan 8.250 nan 0.000 0.486 58 R N -0.195 120.268 120.500 -0.062 0.000 3.758 58 R HA -0.157 4.184 4.340 0.001 0.000 0.299 58 R C -0.545 175.716 176.300 -0.064 0.000 1.182 58 R CA 0.794 56.861 56.100 -0.056 0.000 0.809 58 R CB -2.448 27.834 30.300 -0.030 0.000 1.249 58 R HN 0.358 nan 8.270 nan 0.000 0.497 59 Q N 1.154 120.898 119.800 -0.093 0.000 2.259 59 Q HA 0.280 4.620 4.340 0.001 0.000 0.246 59 Q C 0.132 176.045 176.000 -0.146 0.000 0.920 59 Q CA -0.070 55.667 55.803 -0.110 0.000 0.895 59 Q CB 0.877 29.546 28.738 -0.114 0.000 1.220 59 Q HN 0.212 nan 8.270 nan 0.000 0.439 60 E N 1.261 121.359 120.200 -0.170 0.000 1.993 60 E HA 0.261 4.612 4.350 0.001 0.000 0.271 60 E C -0.761 175.725 176.600 -0.189 0.000 1.008 60 E CA -0.310 55.988 56.400 -0.171 0.000 0.814 60 E CB 0.981 30.578 29.700 -0.172 0.000 1.098 60 E HN 0.183 nan 8.360 nan 0.000 0.407 61 V N 4.295 124.114 119.914 -0.160 0.000 2.432 61 V HA 0.044 4.164 4.120 0.001 0.000 0.271 61 V C 1.276 177.326 176.094 -0.073 0.000 1.046 61 V CA -0.025 62.200 62.300 -0.124 0.000 0.945 61 V CB 1.224 32.972 31.823 -0.127 0.000 0.992 61 V HN 0.657 nan 8.190 nan 0.000 0.471 62 K N 2.744 123.100 120.400 -0.073 0.000 2.242 62 K HA 0.113 4.434 4.320 0.001 0.000 0.200 62 K C 0.191 176.785 176.600 -0.011 0.000 1.050 62 K CA 0.711 56.971 56.287 -0.045 0.000 0.981 62 K CB 0.445 32.907 32.500 -0.063 0.000 0.795 62 K HN 0.793 nan 8.250 nan 0.000 0.477 63 D N -1.102 119.296 120.400 -0.004 0.000 2.694 63 D HA 0.324 4.964 4.640 0.001 0.000 0.260 63 D C -1.792 174.526 176.300 0.029 0.000 1.250 63 D CA -0.548 53.462 54.000 0.016 0.000 0.763 63 D CB 1.323 42.129 40.800 0.010 0.000 1.311 63 D HN 0.045 nan 8.370 nan 0.000 0.420 64 I N 1.774 122.363 120.570 0.033 0.000 2.500 64 I HA 0.329 4.499 4.170 0.001 0.000 0.286 64 I C -0.499 175.615 176.117 -0.004 0.000 1.063 64 I CA -0.669 60.659 61.300 0.046 0.000 1.062 64 I CB 1.875 39.921 38.000 0.076 0.000 1.223 64 I HN 0.042 nan 8.210 nan 0.000 0.435 65 K N 7.112 127.507 120.400 -0.009 0.000 2.244 65 K HA 0.734 5.054 4.320 0.001 0.000 0.260 65 K C -1.040 175.401 176.600 -0.265 0.000 0.951 65 K CA -0.602 55.574 56.287 -0.185 0.000 0.826 65 K CB 2.579 35.010 32.500 -0.116 0.000 1.108 65 K HN 0.470 nan 8.250 nan 0.000 0.433 66 I N 3.540 123.808 120.570 -0.504 0.000 2.447 66 I HA 0.343 4.514 4.170 0.001 0.000 0.287 66 I C -1.049 174.682 176.117 -0.643 0.000 1.023 66 I CA -0.805 60.231 61.300 -0.440 0.000 1.083 66 I CB 1.018 38.844 38.000 -0.289 0.000 1.245 66 I HN 0.390 nan 8.210 nan 0.000 0.434 67 F N 6.696 126.557 119.950 -0.148 0.000 2.444 67 F HA 0.593 5.120 4.527 0.001 0.000 0.342 67 F C -0.436 175.275 175.800 -0.148 0.000 1.121 67 F CA -0.714 57.218 58.000 -0.114 0.000 0.997 67 F CB 1.436 40.390 39.000 -0.076 0.000 1.130 67 F HN 0.146 nan 8.300 nan 0.000 0.454 68 L N 4.040 125.264 121.223 0.002 0.000 2.362 68 L HA 0.539 4.880 4.340 0.001 0.000 0.275 68 L C -0.483 176.349 176.870 -0.063 0.000 0.998 68 L CA -0.567 54.233 54.840 -0.067 0.000 0.820 68 L CB 1.976 43.966 42.059 -0.116 0.000 1.270 68 L HN 0.492 nan 8.230 nan 0.000 0.415 69 K N 1.614 121.957 120.400 -0.096 0.000 2.426 69 K HA 0.805 5.126 4.320 0.001 0.000 0.254 69 K C -0.813 175.663 176.600 -0.207 0.000 0.936 69 K CA -0.526 55.698 56.287 -0.106 0.000 0.801 69 K CB 2.021 34.490 32.500 -0.052 0.000 1.139 69 K HN 0.767 nan 8.250 nan 0.000 0.424 70 G N 3.327 111.951 108.800 -0.294 0.000 2.513 70 G HA2 0.384 4.345 3.960 0.001 0.000 0.317 70 G HA3 0.384 4.345 3.960 0.001 0.000 0.317 70 G C -1.270 173.612 174.900 -0.030 0.000 1.277 70 G CA -0.644 44.159 45.100 -0.495 0.000 0.955 70 G HN 0.498 nan 8.290 nan 0.000 0.484 71 K N 2.358 122.812 120.400 0.089 0.000 2.367 71 K HA 0.302 4.622 4.320 0.001 0.000 0.263 71 K C 0.045 176.783 176.600 0.229 0.000 1.000 71 K CA -0.511 55.862 56.287 0.143 0.000 0.891 71 K CB 2.061 34.600 32.500 0.065 0.000 1.117 71 K HN 0.456 nan 8.250 nan 0.000 0.443 72 R N 1.862 122.484 120.500 0.202 0.000 2.490 72 R HA 0.220 4.561 4.340 0.001 0.000 0.278 72 R C 0.365 176.677 176.300 0.019 0.000 1.069 72 R CA -0.752 55.399 56.100 0.085 0.000 1.080 72 R CB 0.947 31.239 30.300 -0.013 0.000 1.030 72 R HN 0.427 nan 8.270 nan 0.000 0.491 73 R N 1.653 122.145 120.500 -0.013 0.000 2.734 73 R HA -0.083 4.258 4.340 0.001 0.000 0.266 73 R C 0.269 176.530 176.300 -0.065 0.000 1.044 73 R CA 0.376 56.459 56.100 -0.029 0.000 1.128 73 R CB 0.584 30.863 30.300 -0.035 0.000 1.010 73 R HN 0.712 nan 8.270 nan 0.000 0.461 74 E N 1.577 121.739 120.200 -0.064 0.000 2.230 74 E HA -0.082 4.268 4.350 0.001 0.000 0.192 74 E C -0.147 176.359 176.600 -0.157 0.000 0.987 74 E CA 0.752 57.098 56.400 -0.091 0.000 0.841 74 E CB 0.234 29.901 29.700 -0.055 0.000 0.783 74 E HN 0.487 nan 8.360 nan 0.000 0.481 75 K N 0.320 120.638 120.400 -0.137 0.000 2.123 75 K HA 0.311 4.632 4.320 0.001 0.000 0.248 75 K C -0.910 175.575 176.600 -0.193 0.000 0.969 75 K CA -0.694 55.494 56.287 -0.165 0.000 0.882 75 K CB 0.954 33.423 32.500 -0.052 0.000 1.080 75 K HN -0.151 nan 8.250 nan 0.000 0.441 76 H N 1.402 120.464 119.070 -0.014 0.000 2.764 76 H HA 0.132 4.689 4.556 0.001 0.000 0.341 76 H C -1.871 173.447 175.328 -0.018 0.000 1.072 76 H CA -0.868 55.168 56.048 -0.019 0.000 1.444 76 H CB 0.231 29.983 29.762 -0.016 0.000 1.458 76 H HN 0.530 nan 8.280 nan 0.000 0.572 77 P HA 0.106 nan 4.420 nan 0.000 0.284 77 P C -0.824 176.466 177.300 -0.017 0.000 1.253 77 P CA -0.721 62.427 63.100 0.079 0.000 0.800 77 P CB 1.116 32.837 31.700 0.036 0.000 0.961 78 K N 3.454 123.816 120.400 -0.063 0.000 2.480 78 K HA 0.179 4.500 4.320 0.001 0.000 0.241 78 K C 0.950 177.454 176.600 -0.161 0.000 1.261 78 K CA -0.255 55.955 56.287 -0.128 0.000 1.193 78 K CB -0.737 31.665 32.500 -0.164 0.000 1.598 78 K HN 0.528 nan 8.250 nan 0.000 0.278 79 I N -2.323 118.171 120.570 -0.127 0.000 3.269 79 I HA 0.074 4.245 4.170 0.001 0.000 0.287 79 I C -0.210 175.823 176.117 -0.140 0.000 1.152 79 I CA -0.686 60.515 61.300 -0.166 0.000 1.263 79 I CB 0.280 38.245 38.000 -0.058 0.000 1.439 79 I HN 0.081 nan 8.210 nan 0.000 0.637 80 Y N 1.978 122.281 120.300 0.006 0.000 2.436 80 Y HA 0.171 4.721 4.550 0.000 0.000 0.343 80 Y C 1.244 177.147 175.900 0.006 0.000 1.008 80 Y CA -0.173 57.931 58.100 0.005 0.000 1.241 80 Y CB 0.422 38.888 38.460 0.009 0.000 1.153 80 Y HN 0.595 nan 8.280 nan 0.000 0.521 81 E N 1.852 122.147 120.200 0.158 0.000 2.285 81 E HA -0.100 4.250 4.350 0.001 0.000 0.194 81 E C 0.247 176.898 176.600 0.085 0.000 0.997 81 E CA 0.651 57.105 56.400 0.090 0.000 0.845 81 E CB 0.517 30.251 29.700 0.058 0.000 0.782 81 E HN 0.660 nan 8.360 nan 0.000 0.491 82 E N 0.378 120.637 120.200 0.099 0.000 2.366 82 E HA 0.383 4.734 4.350 0.001 0.000 0.278 82 E C -1.571 175.024 176.600 -0.008 0.000 0.923 82 E CA -0.461 55.967 56.400 0.046 0.000 0.761 82 E CB 1.565 31.281 29.700 0.027 0.000 1.231 82 E HN -0.074 nan 8.360 nan 0.000 0.443 83 I N 3.069 123.616 120.570 -0.039 0.000 2.500 83 I HA 0.269 4.439 4.170 0.001 0.000 0.286 83 I C -0.769 175.307 176.117 -0.068 0.000 1.063 83 I CA -0.618 60.609 61.300 -0.122 0.000 1.062 83 I CB 2.005 39.928 38.000 -0.129 0.000 1.223 83 I HN 0.476 nan 8.210 nan 0.000 0.435 84 E N 7.077 127.229 120.200 -0.079 0.000 2.156 84 E HA 0.600 4.951 4.350 0.001 0.000 0.279 84 E C -0.945 175.624 176.600 -0.052 0.000 0.965 84 E CA -0.534 55.842 56.400 -0.041 0.000 0.789 84 E CB 2.398 32.078 29.700 -0.034 0.000 1.098 84 E HN 0.437 nan 8.360 nan 0.000 0.397 85 I N 3.095 123.646 120.570 -0.032 0.000 2.447 85 I HA 0.304 4.475 4.170 0.001 0.000 0.287 85 I C -0.387 175.674 176.117 -0.093 0.000 1.023 85 I CA -0.709 60.522 61.300 -0.116 0.000 1.083 85 I CB 1.586 39.495 38.000 -0.151 0.000 1.245 85 I HN 0.248 nan 8.210 nan 0.000 0.434 86 K N 6.457 126.797 120.400 -0.100 0.000 2.358 86 K HA 0.490 4.810 4.320 0.001 0.000 0.260 86 K C -1.757 174.864 176.600 0.035 0.000 0.956 86 K CA -0.549 55.774 56.287 0.061 0.000 0.834 86 K CB 1.213 33.792 32.500 0.133 0.000 1.102 86 K HN 0.393 nan 8.250 nan 0.000 0.431 87 Y N 2.367 122.821 120.300 0.258 0.000 2.328 87 Y HA 0.349 4.901 4.550 0.002 0.000 0.337 87 Y C -0.258 175.789 175.900 0.245 0.000 1.008 87 Y CA -0.865 57.366 58.100 0.218 0.000 1.129 87 Y CB 1.816 40.392 38.460 0.193 0.000 1.185 87 Y HN 0.109 nan 8.280 nan 0.000 0.476 88 V N 3.674 123.790 119.914 0.337 0.000 2.376 88 V HA 0.683 4.803 4.120 0.001 0.000 0.287 88 V C -0.208 176.002 176.094 0.193 0.000 1.015 88 V CA -0.950 61.515 62.300 0.274 0.000 0.834 88 V CB 1.165 33.167 31.823 0.298 0.000 1.001 88 V HN 0.876 nan 8.190 nan 0.000 0.428 89 A N 5.188 128.107 122.820 0.165 0.000 2.290 89 A HA 0.830 5.151 4.320 0.001 0.000 0.310 89 A C -0.554 177.066 177.584 0.059 0.000 1.202 89 A CA -0.452 51.640 52.037 0.091 0.000 0.837 89 A CB 1.150 20.186 19.000 0.060 0.000 1.139 89 A HN 0.656 nan 8.150 nan 0.000 0.509 90 V N 2.418 122.343 119.914 0.019 0.000 2.417 90 V HA 0.837 4.957 4.120 0.001 0.000 0.291 90 V C 0.774 176.811 176.094 -0.096 0.000 1.024 90 V CA 0.776 63.068 62.300 -0.014 0.000 0.861 90 V CB 0.600 32.428 31.823 0.008 0.000 0.985 90 V HN 1.871 nan 8.190 nan 0.000 0.436 91 G N 4.663 113.352 108.800 -0.186 0.000 2.250 91 G HA2 -0.027 3.934 3.960 0.001 0.000 0.252 91 G HA3 -0.027 3.934 3.960 0.001 0.000 0.252 91 G C -0.766 173.699 174.900 -0.725 0.000 1.325 91 G CA -0.885 44.013 45.100 -0.338 0.000 1.091 91 G HN 0.536 nan 8.290 nan 0.000 0.476 92 K N 0.748 120.645 120.400 -0.839 0.000 2.222 92 K HA 0.510 4.830 4.320 0.001 0.000 0.243 92 K C -0.491 175.599 176.600 -0.851 0.000 1.160 92 K CA -0.090 55.294 56.287 -1.506 0.000 1.090 92 K CB 0.864 32.858 32.500 -0.844 0.000 1.694 92 K HN 0.373 nan 8.250 nan 0.000 0.361 93 V N 1.879 121.432 119.914 -0.602 0.000 2.487 93 V HA 0.191 4.312 4.120 0.001 0.000 0.298 93 V C -0.048 176.172 176.094 0.211 0.000 1.028 93 V CA -1.073 61.160 62.300 -0.112 0.000 0.860 93 V CB 1.750 33.526 31.823 -0.077 0.000 0.991 93 V HN 0.512 nan 8.190 nan 0.000 0.427 94 E N 2.327 122.666 120.200 0.231 0.000 2.283 94 E HA 0.189 4.540 4.350 0.001 0.000 0.278 94 E C 0.751 177.448 176.600 0.162 0.000 1.027 94 E CA -0.279 56.277 56.400 0.259 0.000 0.843 94 E CB 1.754 31.566 29.700 0.187 0.000 1.062 94 E HN 0.790 nan 8.360 nan 0.000 0.401 95 E N 3.458 123.767 120.200 0.181 0.000 2.130 95 E HA -0.289 4.062 4.350 0.001 0.000 0.196 95 E C 1.555 178.230 176.600 0.125 0.000 0.998 95 E CA 1.796 58.312 56.400 0.192 0.000 0.806 95 E CB 0.139 29.973 29.700 0.224 0.000 0.738 95 E HN 0.486 nan 8.360 nan 0.000 0.459 96 K N -0.217 120.236 120.400 0.089 0.000 2.148 96 K HA -0.038 4.282 4.320 0.001 0.000 0.204 96 K C 2.099 178.680 176.600 -0.032 0.000 1.050 96 K CA 1.213 57.522 56.287 0.036 0.000 0.942 96 K CB -0.188 32.335 32.500 0.039 0.000 0.724 96 K HN 0.086 nan 8.250 nan 0.000 0.446 97 A N 1.770 124.577 122.820 -0.020 0.000 1.898 97 A HA -0.072 4.248 4.320 0.001 0.000 0.216 97 A C 2.182 179.685 177.584 -0.135 0.000 1.181 97 A CA 1.157 53.158 52.037 -0.061 0.000 0.620 97 A CB -0.563 18.417 19.000 -0.032 0.000 0.819 97 A HN 0.318 nan 8.150 nan 0.000 0.442 98 L N 0.250 121.390 121.223 -0.138 0.000 2.083 98 L HA -0.131 4.210 4.340 0.001 0.000 0.209 98 L C 2.279 178.818 176.870 -0.552 0.000 1.083 98 L CA 2.656 57.346 54.840 -0.249 0.000 0.752 98 L CB -0.618 41.370 42.059 -0.119 0.000 0.899 98 L HN 0.630 nan 8.230 nan 0.000 0.433 99 E N -1.053 118.768 120.200 -0.632 0.000 2.051 99 E HA -0.281 4.069 4.350 0.001 0.000 0.192 99 E C 2.089 178.327 176.600 -0.603 0.000 0.991 99 E CA 1.499 57.307 56.400 -0.987 0.000 0.799 99 E CB -0.168 29.262 29.700 -0.449 0.000 0.748 99 E HN 0.676 nan 8.360 nan 0.000 0.449 100 Q N -0.036 119.568 119.800 -0.327 0.000 2.084 100 Q HA -0.173 4.167 4.340 0.001 0.000 0.202 100 Q C 2.264 178.134 176.000 -0.217 0.000 0.978 100 Q CA 1.432 57.110 55.803 -0.209 0.000 0.844 100 Q CB -0.198 28.467 28.738 -0.122 0.000 0.898 100 Q HN 0.390 nan 8.270 nan 0.000 0.426 101 A N 0.333 123.003 122.820 -0.250 0.000 1.902 101 A HA -0.142 4.178 4.320 0.001 0.000 0.217 101 A C 2.339 179.746 177.584 -0.295 0.000 1.181 101 A CA 1.382 53.285 52.037 -0.223 0.000 0.623 101 A CB -0.712 18.156 19.000 -0.220 0.000 0.818 101 A HN 0.213 nan 8.150 nan 0.000 0.443 102 V N 0.175 119.796 119.914 -0.488 0.000 2.295 102 V HA -0.264 3.857 4.120 0.001 0.000 0.246 102 V C 2.468 178.356 176.094 -0.342 0.000 1.049 102 V CA 2.361 64.303 62.300 -0.597 0.000 1.024 102 V CB -0.637 30.682 31.823 -0.839 0.000 0.648 102 V HN 0.545 nan 8.190 nan 0.000 0.447 103 K N -0.285 119.927 120.400 -0.314 0.000 2.057 103 K HA -0.065 4.256 4.320 0.001 0.000 0.206 103 K C 2.124 178.676 176.600 -0.079 0.000 1.050 103 K CA 1.203 57.396 56.287 -0.157 0.000 0.935 103 K CB -0.275 32.139 32.500 -0.145 0.000 0.715 103 K HN 0.345 nan 8.250 nan 0.000 0.439 104 L N 0.610 121.799 121.223 -0.058 0.000 2.083 104 L HA -0.192 4.149 4.340 0.001 0.000 0.209 104 L C 2.724 179.660 176.870 0.110 0.000 1.083 104 L CA 0.991 55.857 54.840 0.044 0.000 0.752 104 L CB -0.435 41.717 42.059 0.156 0.000 0.899 104 L HN 0.216 nan 8.230 nan 0.000 0.433 105 S N -0.360 115.384 115.700 0.074 0.000 2.338 105 S HA -0.197 4.274 4.470 0.001 0.000 0.218 105 S C 2.124 176.765 174.600 0.069 0.000 1.032 105 S CA 2.051 60.314 58.200 0.104 0.000 0.999 105 S CB -0.360 62.849 63.200 0.015 0.000 0.905 105 S HN 0.605 nan 8.310 nan 0.000 0.439 106 T N -0.896 113.676 114.554 0.029 0.000 2.962 106 T HA 0.090 4.440 4.350 0.001 0.000 0.270 106 T C 1.358 176.077 174.700 0.031 0.000 1.088 106 T CA 1.298 63.431 62.100 0.056 0.000 1.127 106 T CB -0.361 68.556 68.868 0.081 0.000 0.883 106 T HN 0.601 nan 8.240 nan 0.000 0.493 107 E N -0.065 120.133 120.200 -0.002 0.000 2.473 107 E HA 0.242 4.593 4.350 0.001 0.000 0.204 107 E C 1.845 178.400 176.600 -0.076 0.000 0.994 107 E CA 0.068 56.452 56.400 -0.026 0.000 0.945 107 E CB 0.432 30.116 29.700 -0.027 0.000 0.990 107 E HN 0.529 nan 8.360 nan 0.000 0.493 108 K N -0.805 119.523 120.400 -0.120 0.000 2.826 108 K HA 0.069 4.390 4.320 0.001 0.000 0.195 108 K C 1.012 177.425 176.600 -0.312 0.000 1.516 108 K CA 0.050 56.170 56.287 -0.278 0.000 1.213 108 K CB 0.268 32.473 32.500 -0.491 0.000 1.762 108 K HN -0.082 nan 8.250 nan 0.000 0.583 109 Y N 1.198 121.497 120.300 -0.001 0.000 2.347 109 Y HA 0.140 4.691 4.550 0.001 0.000 0.294 109 Y C 1.234 177.145 175.900 0.018 0.000 1.117 109 Y CA 0.146 58.250 58.100 0.006 0.000 1.184 109 Y CB -0.016 38.448 38.460 0.005 0.000 1.047 109 Y HN 0.103 nan 8.280 nan 0.000 0.546 110 c N 1.353 120.053 118.600 0.166 0.000 2.540 110 c HA 0.193 4.764 4.570 0.001 0.000 0.377 110 c C 1.827 175.966 174.090 0.082 0.000 1.274 110 c CA -0.059 56.342 56.329 0.120 0.000 1.718 110 c CB -1.056 41.522 42.510 0.113 0.000 2.391 110 c HN 0.502 nan 8.230 nan 0.000 0.565 111 S N 3.660 119.405 115.700 0.075 0.000 2.368 111 S HA -0.139 4.331 4.470 0.001 0.000 0.225 111 S C 1.885 176.513 174.600 0.046 0.000 1.030 111 S CA 1.699 59.931 58.200 0.053 0.000 0.999 111 S CB -0.151 63.078 63.200 0.049 0.000 0.844 111 S HN 0.835 nan 8.310 nan 0.000 0.459 112 V N 1.860 121.805 119.914 0.051 0.000 2.287 112 V HA -0.148 3.972 4.120 0.001 0.000 0.248 112 V C 2.274 178.399 176.094 0.052 0.000 1.053 112 V CA 1.576 63.904 62.300 0.047 0.000 1.027 112 V CB -0.710 31.142 31.823 0.048 0.000 0.646 112 V HN 0.346 nan 8.190 nan 0.000 0.447 113 L N 0.851 122.110 121.223 0.060 0.000 2.083 113 L HA -0.077 4.264 4.340 0.001 0.000 0.209 113 L C 2.433 179.335 176.870 0.053 0.000 1.083 113 L CA 2.235 57.113 54.840 0.063 0.000 0.752 113 L CB -0.976 41.129 42.059 0.078 0.000 0.899 113 L HN 0.244 nan 8.230 nan 0.000 0.433 114 A N -1.029 121.818 122.820 0.045 0.000 1.972 114 A HA -0.216 4.105 4.320 0.001 0.000 0.219 114 A C 2.246 179.848 177.584 0.030 0.000 1.169 114 A CA 1.972 54.028 52.037 0.032 0.000 0.635 114 A CB -0.529 18.483 19.000 0.022 0.000 0.810 114 A HN 0.529 nan 8.150 nan 0.000 0.446 115 M N -0.431 119.189 119.600 0.033 0.000 2.394 115 M HA -0.073 4.407 4.480 0.001 0.000 0.264 115 M C 1.847 178.168 176.300 0.036 0.000 1.073 115 M CA 1.509 56.827 55.300 0.030 0.000 1.111 115 M CB -0.028 32.589 32.600 0.028 0.000 1.401 115 M HN 0.460 nan 8.290 nan 0.000 0.448 116 V N -4.055 115.887 119.914 0.046 0.000 3.621 116 V HA 0.094 4.215 4.120 0.001 0.000 0.263 116 V C 1.731 177.858 176.094 0.056 0.000 1.272 116 V CA 0.289 62.623 62.300 0.056 0.000 1.080 116 V CB -0.502 31.369 31.823 0.079 0.000 0.816 116 V HN 0.233 nan 8.190 nan 0.000 0.451 117 K N 1.484 121.914 120.400 0.049 0.000 2.059 117 K HA -0.123 4.197 4.320 0.001 0.000 0.212 117 K C -0.188 176.437 176.600 0.041 0.000 1.050 117 K CA 2.568 58.883 56.287 0.047 0.000 0.927 117 K CB -1.504 31.021 32.500 0.041 0.000 0.714 117 K HN 0.471 nan 8.250 nan 0.000 0.447 118 P HA -0.055 nan 4.420 nan 0.000 0.228 118 P C 0.301 177.620 177.300 0.031 0.000 1.151 118 P CA 1.176 64.294 63.100 0.028 0.000 0.770 118 P CB 0.330 32.044 31.700 0.023 0.000 0.786 119 S N -2.538 113.185 115.700 0.038 0.000 2.554 119 S HA 0.163 4.634 4.470 0.001 0.000 0.226 119 S C 0.617 175.248 174.600 0.051 0.000 0.980 119 S CA 0.048 58.271 58.200 0.040 0.000 0.939 119 S CB 0.182 63.405 63.200 0.038 0.000 0.832 119 S HN 0.137 nan 8.310 nan 0.000 0.486 120 T N 1.455 116.043 114.554 0.056 0.000 2.762 120 T HA 0.398 4.749 4.350 0.001 0.000 0.301 120 T C -2.045 172.687 174.700 0.052 0.000 1.299 120 T CA -0.708 61.431 62.100 0.066 0.000 1.005 120 T CB 1.355 70.281 68.868 0.096 0.000 1.377 120 T HN 0.076 nan 8.240 nan 0.000 0.504 121 N N 2.297 121.026 118.700 0.049 0.000 2.457 121 N HA 0.442 5.182 4.740 0.001 0.000 0.250 121 N C -1.250 174.282 175.510 0.037 0.000 0.982 121 N CA -0.529 52.544 53.050 0.039 0.000 0.941 121 N CB 0.602 39.109 38.487 0.033 0.000 1.120 121 N HN 0.459 nan 8.380 nan 0.000 0.505 122 L N 3.530 124.778 121.223 0.042 0.000 2.264 122 L HA 0.474 4.814 4.340 0.001 0.000 0.289 122 L C -0.499 176.402 176.870 0.053 0.000 1.044 122 L CA -0.065 54.803 54.840 0.047 0.000 0.807 122 L CB 0.496 42.592 42.059 0.061 0.000 1.192 122 L HN 0.459 nan 8.230 nan 0.000 0.425 123 K N 7.151 127.578 120.400 0.045 0.000 2.449 123 K HA 0.498 4.819 4.320 0.001 0.000 0.257 123 K C -1.092 175.555 176.600 0.079 0.000 0.989 123 K CA -0.385 55.932 56.287 0.049 0.000 0.916 123 K CB 1.474 33.986 32.500 0.020 0.000 1.136 123 K HN 0.543 nan 8.250 nan 0.000 0.439 124 I N 2.095 122.746 120.570 0.135 0.000 2.412 124 I HA 0.250 4.421 4.170 0.001 0.000 0.296 124 I C 0.208 176.453 176.117 0.214 0.000 0.987 124 I CA -0.363 61.084 61.300 0.245 0.000 1.180 124 I CB 1.849 40.070 38.000 0.369 0.000 1.340 124 I HN 0.630 nan 8.210 nan 0.000 0.455 125 S N 4.505 120.360 115.700 0.259 0.000 2.607 125 S HA 0.810 5.281 4.470 0.001 0.000 0.273 125 S C -1.602 173.199 174.600 0.334 0.000 1.148 125 S CA -0.775 57.442 58.200 0.029 0.000 0.833 125 S CB 2.048 65.205 63.200 -0.072 0.000 1.130 125 S HN 0.758 nan 8.310 nan 0.000 0.470 126 W N 0.149 121.544 121.300 0.159 0.000 3.066 126 W HA 0.835 5.495 4.660 0.001 0.000 0.330 126 W C -1.486 175.106 176.519 0.122 0.000 1.253 126 W CA -0.622 56.833 57.345 0.184 0.000 1.187 126 W CB 0.319 29.883 29.460 0.174 0.000 1.434 126 W HN 1.104 nan 8.180 nan 0.000 0.572 127 E N 0.442 120.864 120.200 0.370 0.000 2.401 127 E HA 0.602 4.952 4.350 0.001 0.000 0.280 127 E C -2.423 174.329 176.600 0.254 0.000 1.039 127 E CA -1.252 55.293 56.400 0.241 0.000 0.814 127 E CB 2.552 32.324 29.700 0.120 0.000 1.275 127 E HN 0.769 nan 8.360 nan 0.000 0.448 128 V N 1.218 121.262 119.914 0.216 0.000 2.628 128 V HA 0.577 4.698 4.120 0.001 0.000 0.306 128 V C -1.430 174.769 176.094 0.175 0.000 1.045 128 V CA -0.652 61.764 62.300 0.193 0.000 0.905 128 V CB 1.768 33.722 31.823 0.219 0.000 0.997 128 V HN 0.630 nan 8.190 nan 0.000 0.436 129 K N 6.734 127.222 120.400 0.147 0.000 2.464 129 K HA 0.220 4.541 4.320 0.001 0.000 0.252 129 K C -0.658 176.031 176.600 0.148 0.000 1.000 129 K CA -0.288 56.084 56.287 0.141 0.000 0.951 129 K CB 1.317 33.877 32.500 0.100 0.000 1.183 129 K HN 0.854 nan 8.250 nan 0.000 0.445 130 W N 4.430 125.753 121.300 0.038 0.000 2.469 130 W HA 0.052 4.712 4.660 0.000 0.000 0.321 130 W C -0.607 175.927 176.519 0.025 0.000 1.415 130 W CA 0.683 58.045 57.345 0.030 0.000 1.308 130 W CB 0.390 29.865 29.460 0.025 0.000 1.368 130 W HN 0.538 nan 8.180 nan 0.000 0.546 131 E N 3.801 123.849 120.200 -0.254 0.000 2.367 131 E HA 0.254 4.605 4.350 0.001 0.000 0.273 131 E C -0.772 175.703 176.600 -0.208 0.000 0.903 131 E CA -0.739 55.594 56.400 -0.111 0.000 0.764 131 E CB 2.897 32.559 29.700 -0.064 0.000 1.252 131 E HN 0.403 nan 8.360 nan 0.000 0.446 132 E N 0.000 120.171 120.200 -0.048 0.000 2.725 132 E HA 0.000 4.351 4.350 0.001 0.000 0.291 132 E CA 0.000 56.379 56.400 -0.035 0.000 0.976 132 E CB 0.000 29.735 29.700 0.058 0.000 0.812 132 E HN 0.000 nan 8.360 nan 0.000 0.440