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 2zvo_1_A DATA FIRST_RESID 0 DATA SEQUENCE SMQIFVKTLT GKTITLEVEP SDTIENVKAK IQDKEGIPPD QQRLIFAGKQ DATA SEQUENCE LEDGRTLSDY NIQKESTLHL VLRLRGGMQI FVKTLTGKTI TLEVEPSDTI DATA SEQUENCE ENVKAKIQDK EGIPPDQQRL IFAGKQLEDG RTLSDYNIQK ESTLHLVLR 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 0 S HA 0.000 nan 4.470 nan 0.000 0.327 0 S C 0.000 174.585 174.600 -0.025 0.000 1.055 0 S CA 0.000 58.187 58.200 -0.021 0.000 1.107 0 S CB 0.000 63.189 63.200 -0.019 0.000 0.593 1 M N 0.910 120.494 119.600 -0.026 0.000 1.790 1 M HA 0.418 4.896 4.480 -0.002 0.000 0.172 1 M C 0.211 176.483 176.300 -0.046 0.000 1.275 1 M CA 0.223 55.505 55.300 -0.028 0.000 0.784 1 M CB -0.277 32.307 32.600 -0.026 0.000 1.117 1 M HN 0.297 nan 8.290 nan 0.000 0.337 2 Q N 0.443 120.211 119.800 -0.053 0.000 2.391 2 Q HA 0.761 5.099 4.340 -0.002 0.000 0.279 2 Q C -1.672 174.263 176.000 -0.109 0.000 1.028 2 Q CA -0.964 54.779 55.803 -0.101 0.000 0.836 2 Q CB 1.827 30.485 28.738 -0.132 0.000 1.414 2 Q HN 0.748 nan 8.270 nan 0.000 0.397 3 I N -2.080 118.386 120.570 -0.174 0.000 3.042 3 I HA 0.761 4.930 4.170 -0.002 0.000 0.310 3 I C -1.239 174.720 176.117 -0.263 0.000 1.117 3 I CA -1.129 60.105 61.300 -0.110 0.000 1.003 3 I CB 1.589 39.551 38.000 -0.063 0.000 1.228 3 I HN 0.561 nan 8.210 nan 0.000 0.443 4 F N 2.016 121.938 119.950 -0.047 0.000 2.458 4 F HA 0.776 5.301 4.527 -0.002 0.000 0.330 4 F C -0.140 175.620 175.800 -0.067 0.000 1.082 4 F CA -0.849 57.120 58.000 -0.050 0.000 0.995 4 F CB 2.104 41.075 39.000 -0.047 0.000 1.170 4 F HN 0.155 nan 8.300 nan 0.000 0.478 5 V N 2.771 122.735 119.914 0.083 0.000 2.483 5 V HA 0.439 4.557 4.120 -0.002 0.000 0.297 5 V C -0.665 175.438 176.094 0.015 0.000 1.027 5 V CA -1.078 61.233 62.300 0.018 0.000 0.855 5 V CB 1.696 33.514 31.823 -0.010 0.000 0.995 5 V HN 0.678 nan 8.190 nan 0.000 0.424 6 K N 3.102 123.475 120.400 -0.045 0.000 2.471 6 K HA 0.591 4.910 4.320 -0.002 0.000 0.252 6 K C 0.184 176.782 176.600 -0.003 0.000 0.938 6 K CA -0.358 55.905 56.287 -0.040 0.000 0.796 6 K CB 2.083 34.529 32.500 -0.089 0.000 1.161 6 K HN 0.876 nan 8.250 nan 0.000 0.425 7 T N 0.525 115.099 114.554 0.034 0.000 2.689 7 T HA 0.171 4.520 4.350 -0.002 0.000 0.308 7 T C 1.414 176.168 174.700 0.089 0.000 1.021 7 T CA -0.485 61.653 62.100 0.062 0.000 0.973 7 T CB 0.387 69.278 68.868 0.039 0.000 1.113 7 T HN 0.586 nan 8.240 nan 0.000 0.522 8 L N -0.282 120.989 121.223 0.080 0.000 2.341 8 L HA 0.092 4.431 4.340 -0.002 0.000 0.214 8 L C 2.865 179.761 176.870 0.044 0.000 1.115 8 L CA 0.838 55.720 54.840 0.069 0.000 0.820 8 L CB -0.428 41.658 42.059 0.046 0.000 0.944 8 L HN 0.842 nan 8.230 nan 0.000 0.452 9 T N -0.095 114.480 114.554 0.034 0.000 3.252 9 T HA 0.295 4.644 4.350 -0.002 0.000 0.250 9 T C 0.839 175.553 174.700 0.023 0.000 1.123 9 T CA 0.640 62.754 62.100 0.024 0.000 1.006 9 T CB -0.648 68.231 68.868 0.018 0.000 0.992 9 T HN 0.592 nan 8.240 nan 0.000 0.547 10 G N 1.352 110.169 108.800 0.028 0.000 2.782 10 G HA2 -0.150 3.809 3.960 -0.002 0.000 0.228 10 G HA3 -0.150 3.809 3.960 -0.002 0.000 0.228 10 G C -0.551 174.362 174.900 0.023 0.000 1.372 10 G CA -0.165 44.949 45.100 0.023 0.000 0.862 10 G HN 0.671 nan 8.290 nan 0.000 0.547 11 K N -0.676 119.737 120.400 0.022 0.000 5.381 11 K HA -0.071 4.247 4.320 -0.002 0.000 0.853 11 K C -0.146 176.474 176.600 0.034 0.000 1.661 11 K CA 0.871 57.173 56.287 0.025 0.000 1.556 11 K CB -1.552 30.959 32.500 0.019 0.000 2.466 11 K HN 1.169 nan 8.250 nan 0.000 0.269 12 T N 4.531 119.116 114.554 0.052 0.000 2.907 12 T HA 0.713 5.062 4.350 -0.002 0.000 0.284 12 T C 0.250 174.998 174.700 0.080 0.000 1.004 12 T CA -0.491 61.663 62.100 0.090 0.000 1.063 12 T CB 0.752 69.718 68.868 0.163 0.000 0.992 12 T HN 0.470 nan 8.240 nan 0.000 0.483 13 I N -0.824 119.784 120.570 0.062 0.000 2.934 13 I HA 0.742 4.910 4.170 -0.002 0.000 0.306 13 I C -0.096 175.965 176.117 -0.094 0.000 1.110 13 I CA -1.028 60.270 61.300 -0.004 0.000 1.019 13 I CB 2.056 40.043 38.000 -0.021 0.000 1.227 13 I HN 0.602 nan 8.210 nan 0.000 0.434 14 T N 1.901 116.339 114.554 -0.193 0.000 2.855 14 T HA 0.836 5.185 4.350 -0.002 0.000 0.281 14 T C -0.708 173.855 174.700 -0.228 0.000 1.007 14 T CA -0.632 61.248 62.100 -0.367 0.000 1.009 14 T CB 1.524 70.085 68.868 -0.512 0.000 0.983 14 T HN 0.475 nan 8.240 nan 0.000 0.455 15 L N 1.642 122.728 121.223 -0.228 0.000 2.386 15 L HA 0.584 4.923 4.340 -0.002 0.000 0.271 15 L C -0.218 176.567 176.870 -0.142 0.000 0.993 15 L CA -0.769 53.983 54.840 -0.147 0.000 0.819 15 L CB 1.919 43.912 42.059 -0.109 0.000 1.294 15 L HN 0.760 nan 8.230 nan 0.000 0.414 16 E N 2.032 122.169 120.200 -0.105 0.000 2.105 16 E HA 0.515 4.864 4.350 -0.002 0.000 0.285 16 E C -0.804 175.755 176.600 -0.068 0.000 1.055 16 E CA -0.178 56.171 56.400 -0.086 0.000 0.843 16 E CB 0.673 30.331 29.700 -0.069 0.000 1.067 16 E HN 0.367 nan 8.360 nan 0.000 0.398 17 V N 0.898 120.772 119.914 -0.066 0.000 3.181 17 V HA 0.709 4.828 4.120 -0.002 0.000 0.314 17 V C -0.482 175.586 176.094 -0.043 0.000 1.173 17 V CA -0.901 61.367 62.300 -0.054 0.000 1.052 17 V CB 2.189 33.975 31.823 -0.062 0.000 1.123 17 V HN 0.463 nan 8.190 nan 0.000 0.454 18 E N 0.689 120.868 120.200 -0.035 0.000 2.266 18 E HA 0.439 4.787 4.350 -0.002 0.000 0.268 18 E C -2.395 174.190 176.600 -0.026 0.000 0.879 18 E CA -1.924 54.459 56.400 -0.027 0.000 0.762 18 E CB 2.249 31.936 29.700 -0.022 0.000 1.199 18 E HN 0.469 nan 8.360 nan 0.000 0.422 19 P HA -0.166 nan 4.420 nan 0.000 0.219 19 P C 1.203 178.495 177.300 -0.013 0.000 1.146 19 P CA 1.371 64.459 63.100 -0.021 0.000 0.808 19 P CB 0.275 31.965 31.700 -0.017 0.000 0.779 20 S N -2.563 113.129 115.700 -0.012 0.000 2.461 20 S HA -0.024 4.444 4.470 -0.002 0.000 0.228 20 S C 0.759 175.356 174.600 -0.004 0.000 1.005 20 S CA 0.086 58.281 58.200 -0.008 0.000 0.942 20 S CB -1.025 62.170 63.200 -0.009 0.000 0.776 20 S HN 0.040 nan 8.310 nan 0.000 0.514 21 D N 3.307 123.703 120.400 -0.007 0.000 2.478 21 D HA 0.196 4.834 4.640 -0.002 0.000 0.234 21 D C 0.640 176.945 176.300 0.008 0.000 1.154 21 D CA 0.800 54.797 54.000 -0.005 0.000 0.874 21 D CB 0.710 41.502 40.800 -0.015 0.000 1.198 21 D HN 0.508 nan 8.370 nan 0.000 0.455 22 T N -0.920 113.641 114.554 0.012 0.000 2.902 22 T HA 0.272 4.621 4.350 -0.002 0.000 0.280 22 T C 1.751 176.467 174.700 0.027 0.000 0.992 22 T CA -0.946 61.172 62.100 0.030 0.000 1.015 22 T CB 0.858 69.743 68.868 0.028 0.000 1.044 22 T HN 0.113 nan 8.240 nan 0.000 0.520 23 I N 1.466 122.064 120.570 0.047 0.000 2.208 23 I HA -0.178 3.991 4.170 -0.002 0.000 0.245 23 I C 2.725 178.845 176.117 0.005 0.000 1.097 23 I CA 1.809 63.121 61.300 0.020 0.000 1.363 23 I CB -1.495 36.519 38.000 0.023 0.000 1.051 23 I HN 0.942 nan 8.210 nan 0.000 0.413 24 E N 0.930 121.139 120.200 0.014 0.000 2.110 24 E HA -0.251 4.098 4.350 -0.002 0.000 0.193 24 E C 1.700 178.299 176.600 -0.001 0.000 0.988 24 E CA 1.275 57.679 56.400 0.006 0.000 0.804 24 E CB -0.523 29.183 29.700 0.011 0.000 0.745 24 E HN 0.451 nan 8.360 nan 0.000 0.458 25 N N 0.915 119.615 118.700 -0.001 0.000 2.166 25 N HA -0.110 4.629 4.740 -0.002 0.000 0.186 25 N C 2.016 177.517 175.510 -0.015 0.000 1.019 25 N CA 1.403 54.449 53.050 -0.008 0.000 0.856 25 N CB -0.102 38.380 38.487 -0.007 0.000 0.993 25 N HN 0.131 nan 8.380 nan 0.000 0.426 26 V N 1.870 121.774 119.914 -0.017 0.000 2.307 26 V HA -0.182 3.937 4.120 -0.002 0.000 0.245 26 V C 2.163 178.243 176.094 -0.024 0.000 1.045 26 V CA 1.370 63.655 62.300 -0.026 0.000 1.024 26 V CB -0.393 31.410 31.823 -0.033 0.000 0.651 26 V HN 0.285 nan 8.190 nan 0.000 0.449 27 K N 0.718 121.107 120.400 -0.018 0.000 2.089 27 K HA -0.256 4.063 4.320 -0.002 0.000 0.210 27 K C 2.294 178.885 176.600 -0.016 0.000 1.048 27 K CA 1.712 57.990 56.287 -0.015 0.000 0.926 27 K CB -0.556 31.938 32.500 -0.011 0.000 0.714 27 K HN 0.494 nan 8.250 nan 0.000 0.448 28 A N 1.876 124.687 122.820 -0.015 0.000 1.865 28 A HA -0.240 4.078 4.320 -0.002 0.000 0.217 28 A C 2.084 179.656 177.584 -0.019 0.000 1.191 28 A CA 1.887 53.915 52.037 -0.016 0.000 0.623 28 A CB -0.439 18.552 19.000 -0.014 0.000 0.826 28 A HN 0.172 nan 8.150 nan 0.000 0.444 29 K N -0.272 120.114 120.400 -0.023 0.000 2.032 29 K HA -0.079 4.240 4.320 -0.002 0.000 0.209 29 K C 1.686 178.269 176.600 -0.028 0.000 1.048 29 K CA 1.784 58.054 56.287 -0.028 0.000 0.927 29 K CB -0.431 32.048 32.500 -0.035 0.000 0.712 29 K HN 0.578 nan 8.250 nan 0.000 0.441 30 I N 0.852 121.406 120.570 -0.027 0.000 2.399 30 I HA -0.334 3.835 4.170 -0.002 0.000 0.254 30 I C 2.630 178.735 176.117 -0.019 0.000 1.146 30 I CA 1.262 62.548 61.300 -0.024 0.000 1.412 30 I CB -0.337 37.651 38.000 -0.020 0.000 1.076 30 I HN 0.375 nan 8.210 nan 0.000 0.432 31 Q N 1.010 120.799 119.800 -0.018 0.000 2.089 31 Q HA -0.179 4.159 4.340 -0.002 0.000 0.195 31 Q C 1.720 177.709 176.000 -0.017 0.000 0.963 31 Q CA 1.163 56.956 55.803 -0.017 0.000 0.834 31 Q CB 0.115 28.844 28.738 -0.016 0.000 0.906 31 Q HN 0.418 nan 8.270 nan 0.000 0.452 32 D N 1.143 121.531 120.400 -0.019 0.000 2.170 32 D HA -0.236 4.403 4.640 -0.002 0.000 0.193 32 D C 1.748 178.036 176.300 -0.020 0.000 1.004 32 D CA 2.076 56.064 54.000 -0.019 0.000 0.860 32 D CB 0.012 40.799 40.800 -0.022 0.000 0.931 32 D HN 0.522 nan 8.370 nan 0.000 0.448 33 K N -0.105 120.282 120.400 -0.022 0.000 2.329 33 K HA 0.067 4.386 4.320 -0.002 0.000 0.198 33 K C 1.621 178.211 176.600 -0.017 0.000 1.085 33 K CA 0.243 56.517 56.287 -0.021 0.000 0.961 33 K CB 0.290 32.774 32.500 -0.027 0.000 0.971 33 K HN -0.197 nan 8.250 nan 0.000 0.502 34 E N 0.901 121.091 120.200 -0.017 0.000 2.299 34 E HA 0.017 4.365 4.350 -0.002 0.000 0.193 34 E C 0.918 177.511 176.600 -0.012 0.000 0.998 34 E CA 1.016 57.408 56.400 -0.013 0.000 0.851 34 E CB 0.304 29.997 29.700 -0.012 0.000 0.795 34 E HN 0.657 nan 8.360 nan 0.000 0.492 35 G N 1.694 110.487 108.800 -0.013 0.000 2.160 35 G HA2 -0.230 3.729 3.960 -0.002 0.000 0.251 35 G HA3 -0.230 3.729 3.960 -0.002 0.000 0.251 35 G C 0.204 175.096 174.900 -0.013 0.000 1.008 35 G CA 0.159 45.251 45.100 -0.013 0.000 0.724 35 G HN 0.150 nan 8.290 nan 0.000 0.514 36 I N 0.995 121.558 120.570 -0.013 0.000 2.315 36 I HA 0.295 4.464 4.170 -0.002 0.000 0.291 36 I C -2.079 174.030 176.117 -0.014 0.000 1.006 36 I CA -2.879 58.414 61.300 -0.013 0.000 1.265 36 I CB 1.042 39.036 38.000 -0.010 0.000 1.387 36 I HN -0.152 nan 8.210 nan 0.000 0.475 37 P HA 0.193 nan 4.420 nan 0.000 0.271 37 P C -2.007 175.285 177.300 -0.014 0.000 1.220 37 P CA -1.230 61.860 63.100 -0.016 0.000 0.768 37 P CB 0.216 31.904 31.700 -0.020 0.000 0.848 38 P HA -0.232 nan 4.420 nan 0.000 0.217 38 P C 0.821 178.116 177.300 -0.009 0.000 1.148 38 P CA 1.613 64.707 63.100 -0.010 0.000 0.834 38 P CB -0.239 31.456 31.700 -0.009 0.000 0.783 39 D N -1.495 118.899 120.400 -0.010 0.000 2.363 39 D HA -0.126 4.513 4.640 -0.002 0.000 0.226 39 D C 1.361 177.655 176.300 -0.010 0.000 1.020 39 D CA 0.779 54.774 54.000 -0.010 0.000 0.892 39 D CB -0.829 39.964 40.800 -0.012 0.000 0.900 39 D HN 0.240 nan 8.370 nan 0.000 0.531 40 Q N -0.568 119.226 119.800 -0.010 0.000 2.159 40 Q HA 0.138 4.477 4.340 -0.002 0.000 0.217 40 Q C -0.356 175.641 176.000 -0.005 0.000 0.818 40 Q CA -0.230 55.567 55.803 -0.009 0.000 1.008 40 Q CB 0.608 29.338 28.738 -0.013 0.000 1.148 40 Q HN 0.476 nan 8.270 nan 0.000 0.491 41 Q N 0.239 120.036 119.800 -0.004 0.000 2.353 41 Q HA 0.571 4.910 4.340 -0.002 0.000 0.268 41 Q C -0.790 175.211 176.000 0.001 0.000 1.045 41 Q CA -1.014 54.789 55.803 -0.000 0.000 0.811 41 Q CB 1.857 30.594 28.738 -0.002 0.000 1.305 41 Q HN -0.138 nan 8.270 nan 0.000 0.447 42 R N 2.829 123.332 120.500 0.005 0.000 2.435 42 R HA 0.469 4.807 4.340 -0.002 0.000 0.308 42 R C -0.938 175.369 176.300 0.012 0.000 0.975 42 R CA -0.512 55.590 56.100 0.005 0.000 0.867 42 R CB 1.289 31.592 30.300 0.004 0.000 1.171 42 R HN 0.679 nan 8.270 nan 0.000 0.470 43 L N 4.198 125.421 121.223 0.001 0.000 2.357 43 L HA 0.610 4.948 4.340 -0.002 0.000 0.273 43 L C 0.197 177.071 176.870 0.007 0.000 1.080 43 L CA -0.629 54.217 54.840 0.009 0.000 0.803 43 L CB 1.036 43.083 42.059 -0.020 0.000 1.174 43 L HN 0.424 nan 8.230 nan 0.000 0.443 44 I N 2.596 123.206 120.570 0.068 0.000 2.548 44 I HA 0.336 4.505 4.170 -0.002 0.000 0.287 44 I C -1.289 174.940 176.117 0.188 0.000 1.103 44 I CA -0.313 61.033 61.300 0.077 0.000 1.049 44 I CB 2.195 40.229 38.000 0.057 0.000 1.232 44 I HN 0.345 nan 8.210 nan 0.000 0.429 45 F N 6.110 126.034 119.950 -0.043 0.000 2.547 45 F HA 0.706 5.232 4.527 -0.002 0.000 0.316 45 F C 0.543 176.352 175.800 0.014 0.000 1.121 45 F CA -0.358 57.644 58.000 0.003 0.000 0.911 45 F CB 1.914 40.894 39.000 -0.033 0.000 1.179 45 F HN 0.661 nan 8.300 nan 0.000 0.443 46 A N 3.763 126.141 122.820 -0.735 0.000 2.846 46 A HA 0.186 4.504 4.320 -0.002 0.000 0.287 46 A C 1.523 178.980 177.584 -0.211 0.000 1.469 46 A CA 1.329 53.045 52.037 -0.535 0.000 0.757 46 A CB -2.247 16.421 19.000 -0.554 0.000 1.033 46 A HN 2.763 nan 8.150 nan 0.000 0.516 47 G N -2.093 106.614 108.800 -0.155 0.000 2.179 47 G HA2 -0.242 3.717 3.960 -0.002 0.000 0.260 47 G HA3 -0.242 3.717 3.960 -0.002 0.000 0.260 47 G C 0.001 174.866 174.900 -0.058 0.000 0.977 47 G CA 1.192 46.232 45.100 -0.099 0.000 0.641 47 G HN 1.337 nan 8.290 nan 0.000 0.533 48 K N 0.467 120.844 120.400 -0.039 0.000 2.443 48 K HA 0.384 4.702 4.320 -0.002 0.000 0.252 48 K C 0.175 176.764 176.600 -0.018 0.000 0.933 48 K CA -0.714 55.569 56.287 -0.007 0.000 0.792 48 K CB 1.442 33.963 32.500 0.035 0.000 1.185 48 K HN 0.261 nan 8.250 nan 0.000 0.425 49 Q N 2.956 122.748 119.800 -0.014 0.000 2.286 49 Q HA 0.056 4.395 4.340 -0.002 0.000 0.290 49 Q C -0.348 175.610 176.000 -0.071 0.000 1.049 49 Q CA 0.416 56.203 55.803 -0.027 0.000 0.923 49 Q CB 0.403 29.137 28.738 -0.006 0.000 1.183 49 Q HN 0.330 nan 8.270 nan 0.000 0.383 50 L N 2.820 123.951 121.223 -0.153 0.000 2.312 50 L HA 0.278 4.616 4.340 -0.002 0.000 0.281 50 L C 0.242 177.058 176.870 -0.089 0.000 1.070 50 L CA -0.454 54.188 54.840 -0.330 0.000 0.805 50 L CB 0.862 42.611 42.059 -0.517 0.000 1.174 50 L HN 0.529 nan 8.230 nan 0.000 0.434 51 E N 1.307 121.551 120.200 0.073 0.000 2.283 51 E HA 0.066 4.415 4.350 -0.002 0.000 0.278 51 E C -0.181 176.488 176.600 0.114 0.000 1.027 51 E CA -0.499 55.973 56.400 0.120 0.000 0.843 51 E CB 1.205 31.010 29.700 0.174 0.000 1.062 51 E HN 0.523 nan 8.360 nan 0.000 0.401 52 D N 2.623 123.062 120.400 0.064 0.000 2.190 52 D HA -0.198 4.440 4.640 -0.002 0.000 0.200 52 D C 1.867 178.205 176.300 0.064 0.000 0.992 52 D CA 1.545 55.575 54.000 0.050 0.000 0.854 52 D CB -0.118 40.700 40.800 0.030 0.000 0.936 52 D HN 0.675 nan 8.370 nan 0.000 0.462 53 G N 0.354 109.198 108.800 0.073 0.000 2.480 53 G HA2 -0.233 3.726 3.960 -0.002 0.000 0.216 53 G HA3 -0.233 3.726 3.960 -0.002 0.000 0.216 53 G C 0.874 175.817 174.900 0.071 0.000 1.200 53 G CA 0.360 45.497 45.100 0.060 0.000 0.782 53 G HN 0.180 nan 8.290 nan 0.000 0.554 54 R N -0.026 120.546 120.500 0.119 0.000 2.649 54 R HA 0.470 4.809 4.340 -0.002 0.000 0.270 54 R C 0.992 177.375 176.300 0.138 0.000 1.105 54 R CA 0.331 56.484 56.100 0.090 0.000 1.193 54 R CB 0.489 30.779 30.300 -0.016 0.000 1.120 54 R HN 0.384 nan 8.270 nan 0.000 0.561 55 T N -2.248 112.349 114.554 0.072 0.000 2.867 55 T HA 0.250 4.598 4.350 -0.002 0.000 0.286 55 T C 1.395 176.182 174.700 0.145 0.000 1.022 55 T CA -0.755 61.392 62.100 0.077 0.000 0.933 55 T CB 0.444 69.325 68.868 0.020 0.000 1.280 55 T HN 0.373 nan 8.240 nan 0.000 0.566 56 L N 0.451 121.717 121.223 0.073 0.000 2.023 56 L HA -0.015 4.324 4.340 -0.002 0.000 0.205 56 L C 3.265 180.156 176.870 0.036 0.000 1.073 56 L CA 1.510 56.377 54.840 0.044 0.000 0.745 56 L CB -1.006 41.036 42.059 -0.028 0.000 0.900 56 L HN 0.910 nan 8.230 nan 0.000 0.435 57 S N 0.214 115.919 115.700 0.007 0.000 2.390 57 S HA -0.317 4.152 4.470 -0.002 0.000 0.234 57 S C 1.728 176.320 174.600 -0.012 0.000 1.063 57 S CA 2.231 60.428 58.200 -0.004 0.000 1.108 57 S CB -0.437 62.755 63.200 -0.012 0.000 0.975 57 S HN 0.417 nan 8.310 nan 0.000 0.442 58 D N -0.220 120.149 120.400 -0.051 0.000 2.149 58 D HA -0.128 4.511 4.640 -0.002 0.000 0.194 58 D C 1.131 177.310 176.300 -0.202 0.000 1.001 58 D CA 1.446 55.338 54.000 -0.179 0.000 0.849 58 D CB -0.383 40.214 40.800 -0.339 0.000 0.939 58 D HN 0.684 nan 8.370 nan 0.000 0.449 59 Y N -0.343 119.976 120.300 0.032 0.000 2.493 59 Y HA 0.139 4.688 4.550 -0.002 0.000 0.275 59 Y C 0.036 176.032 175.900 0.160 0.000 1.183 59 Y CA -0.459 57.702 58.100 0.103 0.000 1.258 59 Y CB -0.236 38.293 38.460 0.114 0.000 1.108 59 Y HN -0.180 nan 8.280 nan 0.000 0.521 60 N N 1.323 120.131 118.700 0.180 0.000 2.648 60 N HA -0.190 4.549 4.740 -0.002 0.000 0.265 60 N C -1.472 174.089 175.510 0.085 0.000 1.100 60 N CA 0.446 53.593 53.050 0.163 0.000 0.715 60 N CB -1.077 37.546 38.487 0.227 0.000 0.881 60 N HN 0.320 nan 8.380 nan 0.000 0.548 61 I N 1.211 121.724 120.570 -0.095 0.000 2.464 61 I HA 0.193 4.362 4.170 -0.002 0.000 0.277 61 I C 0.184 176.225 176.117 -0.126 0.000 1.040 61 I CA -0.643 60.478 61.300 -0.299 0.000 1.153 61 I CB 1.157 38.862 38.000 -0.491 0.000 1.274 61 I HN 0.171 nan 8.210 nan 0.000 0.469 62 Q N 3.675 123.443 119.800 -0.053 0.000 2.169 62 Q HA 0.396 4.735 4.340 -0.002 0.000 0.234 62 Q C -0.108 175.888 176.000 -0.007 0.000 0.980 62 Q CA -0.824 54.972 55.803 -0.012 0.000 0.941 62 Q CB 0.953 29.705 28.738 0.024 0.000 1.199 62 Q HN 0.297 nan 8.270 nan 0.000 0.496 63 K N 1.561 121.966 120.400 0.008 0.000 2.561 63 K HA -0.158 4.160 4.320 -0.002 0.000 0.280 63 K C -0.574 176.066 176.600 0.067 0.000 0.975 63 K CA 0.508 56.809 56.287 0.024 0.000 1.024 63 K CB 0.231 32.745 32.500 0.023 0.000 0.883 63 K HN 0.455 nan 8.250 nan 0.000 0.496 64 E N 0.341 120.610 120.200 0.116 0.000 2.416 64 E HA -0.171 4.177 4.350 -0.002 0.000 0.249 64 E C -1.143 175.574 176.600 0.195 0.000 1.124 64 E CA 0.831 57.372 56.400 0.235 0.000 0.732 64 E CB -1.935 27.878 29.700 0.188 0.000 1.286 64 E HN 0.497 nan 8.360 nan 0.000 0.394 65 S N 0.374 116.168 115.700 0.158 0.000 2.525 65 S HA 0.512 4.980 4.470 -0.002 0.000 0.290 65 S C 0.260 174.968 174.600 0.179 0.000 1.152 65 S CA -0.520 57.767 58.200 0.145 0.000 1.072 65 S CB 1.610 64.816 63.200 0.010 0.000 1.027 65 S HN 0.170 nan 8.310 nan 0.000 0.500 66 T N 3.472 118.137 114.554 0.185 0.000 2.749 66 T HA 0.483 4.831 4.350 -0.002 0.000 0.287 66 T C -0.343 174.424 174.700 0.112 0.000 0.970 66 T CA -0.506 61.662 62.100 0.114 0.000 0.980 66 T CB 0.109 68.970 68.868 -0.012 0.000 0.924 66 T HN 0.346 nan 8.240 nan 0.000 0.456 67 L N 3.941 125.188 121.223 0.040 0.000 2.307 67 L HA 0.440 4.779 4.340 -0.002 0.000 0.284 67 L C 0.512 177.350 176.870 -0.055 0.000 1.023 67 L CA -1.085 53.792 54.840 0.060 0.000 0.810 67 L CB 0.957 43.032 42.059 0.027 0.000 1.231 67 L HN 0.577 nan 8.230 nan 0.000 0.423 68 H N 3.750 122.868 119.070 0.080 0.000 2.511 68 H HA 0.424 4.979 4.556 -0.002 0.000 0.346 68 H C -0.716 174.627 175.328 0.026 0.000 1.128 68 H CA -0.346 55.730 56.048 0.046 0.000 1.342 68 H CB 2.632 32.413 29.762 0.032 0.000 1.470 68 H HN 0.353 nan 8.280 nan 0.000 0.546 69 L N 3.379 124.680 121.223 0.129 0.000 2.457 69 L HA 0.285 4.624 4.340 -0.002 0.000 0.266 69 L C -1.342 175.564 176.870 0.061 0.000 0.979 69 L CA -0.595 54.286 54.840 0.069 0.000 0.857 69 L CB 1.043 43.122 42.059 0.034 0.000 1.213 69 L HN 0.243 nan 8.230 nan 0.000 0.418 70 V N 5.430 125.372 119.914 0.047 0.000 2.509 70 V HA 0.368 4.486 4.120 -0.002 0.000 0.284 70 V C -0.036 176.069 176.094 0.018 0.000 1.047 70 V CA -0.587 61.731 62.300 0.030 0.000 0.952 70 V CB 1.556 33.391 31.823 0.020 0.000 0.988 70 V HN 0.475 nan 8.190 nan 0.000 0.469 71 L N 5.686 126.917 121.223 0.014 0.000 2.264 71 L HA 0.475 4.814 4.340 -0.002 0.000 0.289 71 L C 0.698 177.569 176.870 0.002 0.000 1.044 71 L CA -0.085 54.759 54.840 0.006 0.000 0.807 71 L CB 0.942 43.004 42.059 0.005 0.000 1.192 71 L HN 0.631 nan 8.230 nan 0.000 0.425 72 R N 3.058 123.558 120.500 -0.001 0.000 2.698 72 R HA 0.050 4.389 4.340 -0.002 0.000 0.266 72 R C 1.092 177.389 176.300 -0.006 0.000 1.026 72 R CA -0.178 55.920 56.100 -0.003 0.000 1.102 72 R CB 0.848 31.145 30.300 -0.006 0.000 0.978 72 R HN 0.570 nan 8.270 nan 0.000 0.436 73 L N 1.085 122.305 121.223 -0.006 0.000 2.313 73 L HA 0.060 4.399 4.340 -0.002 0.000 0.214 73 L C 1.290 178.151 176.870 -0.014 0.000 1.119 73 L CA 0.846 55.682 54.840 -0.008 0.000 0.809 73 L CB -0.119 41.937 42.059 -0.005 0.000 0.933 73 L HN 0.411 nan 8.230 nan 0.000 0.449 74 R N 0.380 120.871 120.500 -0.015 0.000 2.531 74 R HA 0.453 4.791 4.340 -0.002 0.000 0.293 74 R C -1.255 175.032 176.300 -0.021 0.000 1.124 74 R CA -0.237 55.851 56.100 -0.020 0.000 0.945 74 R CB 1.656 31.948 30.300 -0.013 0.000 1.195 74 R HN 0.007 nan 8.270 nan 0.000 0.433 75 G N 1.338 110.120 108.800 -0.030 0.000 2.544 75 G HA2 0.511 4.470 3.960 -0.002 0.000 0.313 75 G HA3 0.511 4.470 3.960 -0.002 0.000 0.313 75 G C 0.599 175.480 174.900 -0.032 0.000 1.316 75 G CA 0.102 45.186 45.100 -0.026 0.000 0.944 75 G HN 0.882 nan 8.290 nan 0.000 0.489 76 G N 2.060 110.846 108.800 -0.023 0.000 3.581 76 G HA2 -0.329 3.630 3.960 -0.002 0.000 0.336 76 G HA3 -0.329 3.630 3.960 -0.002 0.000 0.336 76 G C 0.662 175.544 174.900 -0.030 0.000 1.259 76 G CA 1.126 46.212 45.100 -0.023 0.000 1.001 76 G HN 1.286 nan 8.290 nan 0.000 0.662 77 M N 1.541 121.115 119.600 -0.043 0.000 2.243 77 M HA 0.686 5.164 4.480 -0.002 0.000 0.324 77 M C -1.156 175.086 176.300 -0.098 0.000 1.031 77 M CA -0.564 54.703 55.300 -0.056 0.000 0.949 77 M CB 1.777 34.349 32.600 -0.047 0.000 1.615 77 M HN 0.517 nan 8.290 nan 0.000 0.430 78 Q N 4.805 124.522 119.800 -0.138 0.000 2.312 78 Q HA 0.693 5.032 4.340 -0.002 0.000 0.263 78 Q C -0.498 175.291 176.000 -0.351 0.000 0.995 78 Q CA -0.532 55.112 55.803 -0.264 0.000 0.853 78 Q CB 2.685 31.223 28.738 -0.334 0.000 1.300 78 Q HN 0.808 nan 8.270 nan 0.000 0.448 79 I N -2.678 117.650 120.570 -0.402 0.000 3.436 79 I HA 0.722 4.891 4.170 -0.002 0.000 0.296 79 I C -1.087 174.644 176.117 -0.644 0.000 1.143 79 I CA -1.163 59.922 61.300 -0.360 0.000 1.009 79 I CB 1.432 39.341 38.000 -0.150 0.000 1.301 79 I HN 0.389 nan 8.210 nan 0.000 0.503 80 F N 0.693 120.624 119.950 -0.031 0.000 2.593 80 F HA 0.720 5.247 4.527 0.001 0.000 0.320 80 F C -0.496 175.275 175.800 -0.049 0.000 1.060 80 F CA -0.936 57.043 58.000 -0.035 0.000 0.940 80 F CB 2.192 41.173 39.000 -0.031 0.000 1.268 80 F HN 0.074 nan 8.300 nan 0.000 0.475 81 V N 2.010 122.005 119.914 0.135 0.000 2.419 81 V HA 0.280 4.399 4.120 -0.002 0.000 0.287 81 V C -0.547 175.564 176.094 0.028 0.000 1.017 81 V CA -1.099 61.227 62.300 0.043 0.000 0.844 81 V CB 1.578 33.410 31.823 0.015 0.000 1.011 81 V HN 0.643 nan 8.190 nan 0.000 0.429 82 K N 3.464 123.840 120.400 -0.040 0.000 2.276 82 K HA 0.456 4.775 4.320 -0.002 0.000 0.285 82 K C 0.558 177.164 176.600 0.010 0.000 1.062 82 K CA -0.261 56.005 56.287 -0.036 0.000 0.918 82 K CB 1.029 33.467 32.500 -0.102 0.000 1.055 82 K HN 0.844 nan 8.250 nan 0.000 0.477 83 T N 1.207 115.780 114.554 0.032 0.000 2.828 83 T HA 0.121 4.469 4.350 -0.002 0.000 0.290 83 T C 1.260 175.998 174.700 0.064 0.000 1.019 83 T CA -0.771 61.357 62.100 0.046 0.000 1.031 83 T CB 0.474 69.362 68.868 0.033 0.000 1.001 83 T HN 0.632 nan 8.240 nan 0.000 0.531 84 L N 0.054 121.316 121.223 0.064 0.000 2.869 84 L HA 0.277 4.615 4.340 -0.002 0.000 0.259 84 L C 1.200 178.094 176.870 0.039 0.000 1.162 84 L CA 0.519 55.395 54.840 0.060 0.000 0.975 84 L CB -1.402 40.684 42.059 0.044 0.000 1.217 84 L HN 0.949 nan 8.230 nan 0.000 0.418 85 T N -5.795 108.781 114.554 0.036 0.000 3.087 85 T HA 0.457 4.806 4.350 -0.002 0.000 0.283 85 T C 1.226 175.940 174.700 0.023 0.000 0.956 85 T CA 0.387 62.502 62.100 0.025 0.000 0.894 85 T CB 0.862 69.742 68.868 0.020 0.000 1.160 85 T HN 0.543 nan 8.240 nan 0.000 0.532 86 G N 1.902 110.719 108.800 0.029 0.000 2.234 86 G HA2 -0.248 3.711 3.960 -0.002 0.000 0.235 86 G HA3 -0.248 3.711 3.960 -0.002 0.000 0.235 86 G C 0.013 174.922 174.900 0.015 0.000 0.997 86 G CA 0.043 45.155 45.100 0.021 0.000 0.623 86 G HN 0.752 nan 8.290 nan 0.000 0.514 87 K N 2.012 122.423 120.400 0.019 0.000 2.430 87 K HA 0.348 4.667 4.320 -0.002 0.000 0.280 87 K C -0.475 176.139 176.600 0.024 0.000 1.063 87 K CA 0.822 57.120 56.287 0.019 0.000 1.071 87 K CB -0.051 32.462 32.500 0.021 0.000 0.899 87 K HN 0.185 nan 8.250 nan 0.000 0.473 88 T N 5.882 120.453 114.554 0.027 0.000 2.779 88 T HA 0.433 4.782 4.350 -0.002 0.000 0.280 88 T C -0.040 174.713 174.700 0.087 0.000 0.987 88 T CA -0.724 61.404 62.100 0.047 0.000 0.966 88 T CB 0.535 69.411 68.868 0.013 0.000 0.933 88 T HN 0.617 nan 8.240 nan 0.000 0.442 89 I N -0.331 120.307 120.570 0.114 0.000 3.067 89 I HA 0.885 5.053 4.170 -0.002 0.000 0.312 89 I C -0.355 175.852 176.117 0.151 0.000 1.073 89 I CA -0.818 60.549 61.300 0.111 0.000 1.016 89 I CB 2.491 40.520 38.000 0.048 0.000 1.227 89 I HN 0.452 nan 8.210 nan 0.000 0.456 90 T N 2.801 117.382 114.554 0.045 0.000 2.885 90 T HA 0.721 5.070 4.350 -0.002 0.000 0.285 90 T C -1.006 173.594 174.700 -0.167 0.000 1.019 90 T CA -0.378 61.615 62.100 -0.178 0.000 1.010 90 T CB 1.251 69.924 68.868 -0.324 0.000 1.022 90 T HN 0.457 nan 8.240 nan 0.000 0.466 91 L N 2.879 123.959 121.223 -0.238 0.000 2.323 91 L HA 0.621 4.959 4.340 -0.002 0.000 0.265 91 L C -0.312 176.453 176.870 -0.175 0.000 1.012 91 L CA -0.576 54.169 54.840 -0.159 0.000 0.820 91 L CB 2.131 44.113 42.059 -0.128 0.000 1.334 91 L HN 0.618 nan 8.230 nan 0.000 0.427 92 E N 1.970 122.100 120.200 -0.117 0.000 2.145 92 E HA 0.655 5.004 4.350 -0.002 0.000 0.270 92 E C -1.052 175.498 176.600 -0.082 0.000 0.906 92 E CA -0.283 56.056 56.400 -0.102 0.000 0.761 92 E CB 2.256 31.911 29.700 -0.074 0.000 1.116 92 E HN 0.401 nan 8.360 nan 0.000 0.408 93 V N -0.416 119.448 119.914 -0.083 0.000 3.112 93 V HA 0.635 4.754 4.120 -0.002 0.000 0.310 93 V C -0.598 175.462 176.094 -0.056 0.000 1.364 93 V CA -1.037 61.223 62.300 -0.067 0.000 1.058 93 V CB 2.351 34.129 31.823 -0.075 0.000 1.079 93 V HN 0.531 nan 8.190 nan 0.000 0.463 94 E N -0.077 120.095 120.200 -0.046 0.000 2.383 94 E HA 0.462 4.811 4.350 -0.002 0.000 0.275 94 E C -2.447 174.131 176.600 -0.035 0.000 0.918 94 E CA -1.819 54.559 56.400 -0.037 0.000 0.764 94 E CB 2.945 32.628 29.700 -0.029 0.000 1.252 94 E HN 0.490 nan 8.360 nan 0.000 0.449 95 P HA -0.232 nan 4.420 nan 0.000 0.217 95 P C 0.952 178.238 177.300 -0.024 0.000 1.148 95 P CA 1.488 64.571 63.100 -0.028 0.000 0.834 95 P CB 0.132 31.819 31.700 -0.022 0.000 0.783 96 S N -2.911 112.776 115.700 -0.021 0.000 2.593 96 S HA 0.050 4.519 4.470 -0.002 0.000 0.217 96 S C 0.408 174.999 174.600 -0.015 0.000 0.966 96 S CA -0.273 57.917 58.200 -0.018 0.000 0.914 96 S CB -0.890 62.300 63.200 -0.017 0.000 0.776 96 S HN 0.042 nan 8.310 nan 0.000 0.523 97 D N 3.556 123.945 120.400 -0.018 0.000 2.425 97 D HA 0.289 4.928 4.640 -0.002 0.000 0.247 97 D C 0.762 177.059 176.300 -0.005 0.000 1.147 97 D CA 0.534 54.524 54.000 -0.016 0.000 0.879 97 D CB 1.094 41.878 40.800 -0.027 0.000 1.179 97 D HN 0.453 nan 8.370 nan 0.000 0.456 98 T N -0.273 114.281 114.554 0.001 0.000 2.847 98 T HA 0.228 4.576 4.350 -0.002 0.000 0.279 98 T C 1.392 176.103 174.700 0.018 0.000 0.984 98 T CA -0.673 61.438 62.100 0.017 0.000 0.988 98 T CB 0.718 69.595 68.868 0.015 0.000 1.040 98 T HN 0.139 nan 8.240 nan 0.000 0.528 99 I N 0.774 121.367 120.570 0.037 0.000 2.394 99 I HA -0.013 4.155 4.170 -0.002 0.000 0.251 99 I C 2.566 178.688 176.117 0.008 0.000 1.136 99 I CA 1.239 62.552 61.300 0.021 0.000 1.425 99 I CB -0.740 37.281 38.000 0.035 0.000 1.079 99 I HN 0.789 nan 8.210 nan 0.000 0.425 100 E N 0.174 120.381 120.200 0.013 0.000 2.051 100 E HA -0.216 4.132 4.350 -0.002 0.000 0.192 100 E C 1.650 178.249 176.600 -0.001 0.000 0.991 100 E CA 1.056 57.459 56.400 0.006 0.000 0.799 100 E CB -0.281 29.424 29.700 0.008 0.000 0.748 100 E HN 0.331 nan 8.360 nan 0.000 0.449 101 N N 0.427 119.125 118.700 -0.002 0.000 2.567 101 N HA -0.059 4.680 4.740 -0.002 0.000 0.195 101 N C 0.565 176.066 175.510 -0.016 0.000 1.242 101 N CA 0.292 53.337 53.050 -0.009 0.000 0.884 101 N CB 0.569 39.050 38.487 -0.010 0.000 1.007 101 N HN 0.014 nan 8.380 nan 0.000 0.450 102 V N -0.493 119.411 119.914 -0.016 0.000 3.159 102 V HA 0.060 4.178 4.120 -0.002 0.000 0.234 102 V C 1.893 177.975 176.094 -0.020 0.000 1.313 102 V CA 0.193 62.478 62.300 -0.025 0.000 1.271 102 V CB 0.202 32.006 31.823 -0.031 0.000 1.053 102 V HN 0.060 nan 8.190 nan 0.000 0.476 103 K N 1.162 121.554 120.400 -0.013 0.000 2.152 103 K HA -0.121 4.197 4.320 -0.002 0.000 0.206 103 K C 2.170 178.765 176.600 -0.008 0.000 1.048 103 K CA 1.483 57.765 56.287 -0.009 0.000 0.933 103 K CB -0.289 32.209 32.500 -0.004 0.000 0.721 103 K HN 0.464 nan 8.250 nan 0.000 0.447 104 A N 1.816 124.631 122.820 -0.009 0.000 1.902 104 A HA -0.214 4.104 4.320 -0.002 0.000 0.217 104 A C 1.867 179.444 177.584 -0.011 0.000 1.181 104 A CA 1.637 53.669 52.037 -0.009 0.000 0.623 104 A CB -0.229 18.766 19.000 -0.009 0.000 0.818 104 A HN 0.200 nan 8.150 nan 0.000 0.443 105 K N -0.471 119.919 120.400 -0.016 0.000 2.167 105 K HA 0.076 4.395 4.320 -0.002 0.000 0.203 105 K C 1.736 178.326 176.600 -0.016 0.000 1.052 105 K CA 0.789 57.065 56.287 -0.019 0.000 0.956 105 K CB -0.159 32.324 32.500 -0.029 0.000 0.735 105 K HN 0.366 nan 8.250 nan 0.000 0.451 106 I N 1.826 122.387 120.570 -0.015 0.000 2.091 106 I HA -0.368 3.801 4.170 -0.002 0.000 0.239 106 I C 2.562 178.676 176.117 -0.004 0.000 1.061 106 I CA 1.761 63.056 61.300 -0.009 0.000 1.317 106 I CB -1.222 36.775 38.000 -0.006 0.000 1.031 106 I HN 0.373 nan 8.210 nan 0.000 0.401 107 Q N 0.559 120.357 119.800 -0.004 0.000 2.197 107 Q HA -0.247 4.091 4.340 -0.002 0.000 0.207 107 Q C 1.497 177.495 176.000 -0.003 0.000 0.984 107 Q CA 1.835 57.637 55.803 -0.002 0.000 0.869 107 Q CB -0.001 28.736 28.738 -0.002 0.000 0.906 107 Q HN 0.469 nan 8.270 nan 0.000 0.426 108 D N -0.293 120.103 120.400 -0.005 0.000 2.350 108 D HA -0.072 4.566 4.640 -0.002 0.000 0.216 108 D C 1.078 177.376 176.300 -0.004 0.000 0.968 108 D CA 1.008 55.005 54.000 -0.006 0.000 0.894 108 D CB 0.229 41.023 40.800 -0.009 0.000 0.909 108 D HN 0.304 nan 8.370 nan 0.000 0.520 109 K N -0.427 119.971 120.400 -0.003 0.000 2.325 109 K HA 0.107 4.425 4.320 -0.002 0.000 0.203 109 K C 1.720 178.322 176.600 0.003 0.000 1.128 109 K CA 0.092 56.378 56.287 -0.001 0.000 0.931 109 K CB 0.643 33.142 32.500 -0.001 0.000 1.125 109 K HN -0.186 nan 8.250 nan 0.000 0.487 110 E N 0.180 120.382 120.200 0.003 0.000 2.170 110 E HA 0.032 4.381 4.350 -0.002 0.000 0.191 110 E C 0.610 177.213 176.600 0.005 0.000 0.981 110 E CA 0.891 57.295 56.400 0.006 0.000 0.830 110 E CB 0.324 30.028 29.700 0.007 0.000 0.775 110 E HN 0.433 nan 8.360 nan 0.000 0.470 111 G N 1.871 110.672 108.800 0.003 0.000 2.341 111 G HA2 -0.244 3.714 3.960 -0.002 0.000 0.278 111 G HA3 -0.244 3.714 3.960 -0.002 0.000 0.278 111 G C -0.069 174.833 174.900 0.003 0.000 1.111 111 G CA 0.232 45.333 45.100 0.003 0.000 0.982 111 G HN 0.173 nan 8.290 nan 0.000 0.502 112 I N 1.033 121.605 120.570 0.003 0.000 2.478 112 I HA 0.319 4.488 4.170 -0.002 0.000 0.287 112 I C -2.129 173.990 176.117 0.003 0.000 1.042 112 I CA -2.679 58.624 61.300 0.004 0.000 1.067 112 I CB 2.713 40.716 38.000 0.006 0.000 1.233 112 I HN -0.081 nan 8.210 nan 0.000 0.431 113 P HA 0.082 nan 4.420 nan 0.000 0.263 113 P C -2.240 175.062 177.300 0.003 0.000 1.195 113 P CA -1.084 62.017 63.100 0.003 0.000 0.762 113 P CB 0.199 31.901 31.700 0.003 0.000 0.799 114 P HA -0.236 nan 4.420 nan 0.000 0.218 114 P C 0.856 178.158 177.300 0.004 0.000 1.147 114 P CA 1.745 64.847 63.100 0.003 0.000 0.827 114 P CB -0.233 31.468 31.700 0.002 0.000 0.778 115 D N -1.589 118.813 120.400 0.005 0.000 2.347 115 D HA -0.133 4.505 4.640 -0.002 0.000 0.215 115 D C 1.435 177.738 176.300 0.006 0.000 0.976 115 D CA 0.864 54.867 54.000 0.006 0.000 0.884 115 D CB -0.997 39.806 40.800 0.005 0.000 0.915 115 D HN 0.244 nan 8.370 nan 0.000 0.526 116 Q N -0.532 119.271 119.800 0.006 0.000 2.247 116 Q HA 0.168 4.507 4.340 -0.002 0.000 0.204 116 Q C -0.181 175.823 176.000 0.007 0.000 0.872 116 Q CA -0.052 55.755 55.803 0.006 0.000 0.951 116 Q CB 0.542 29.284 28.738 0.006 0.000 1.099 116 Q HN 0.405 nan 8.270 nan 0.000 0.501 117 Q N 0.960 120.764 119.800 0.007 0.000 2.307 117 Q HA 0.412 4.751 4.340 -0.002 0.000 0.262 117 Q C -0.735 175.269 176.000 0.007 0.000 0.961 117 Q CA -0.367 55.441 55.803 0.008 0.000 0.882 117 Q CB 2.015 30.756 28.738 0.005 0.000 1.264 117 Q HN -0.019 nan 8.270 nan 0.000 0.446 118 R N 3.744 124.251 120.500 0.010 0.000 2.320 118 R HA 0.392 4.731 4.340 -0.002 0.000 0.319 118 R C -1.232 175.076 176.300 0.014 0.000 0.969 118 R CA -0.313 55.792 56.100 0.009 0.000 0.857 118 R CB 0.554 30.860 30.300 0.009 0.000 1.160 118 R HN 0.609 nan 8.270 nan 0.000 0.491 119 L N 5.991 127.215 121.223 0.002 0.000 2.325 119 L HA 0.515 4.854 4.340 -0.002 0.000 0.279 119 L C -0.193 176.681 176.870 0.007 0.000 1.054 119 L CA -0.754 54.091 54.840 0.008 0.000 0.804 119 L CB 1.579 43.625 42.059 -0.021 0.000 1.200 119 L HN 0.568 nan 8.230 nan 0.000 0.436 120 I N 2.376 122.988 120.570 0.070 0.000 2.608 120 I HA 0.332 4.500 4.170 -0.002 0.000 0.295 120 I C -1.170 175.073 176.117 0.210 0.000 1.049 120 I CA -0.396 60.959 61.300 0.092 0.000 1.063 120 I CB 2.554 40.604 38.000 0.082 0.000 1.248 120 I HN 0.328 nan 8.210 nan 0.000 0.424 121 F N 6.111 126.044 119.950 -0.028 0.000 2.532 121 F HA 0.657 5.183 4.527 -0.002 0.000 0.365 121 F C 0.496 176.317 175.800 0.035 0.000 1.112 121 F CA -1.048 56.959 58.000 0.012 0.000 1.082 121 F CB 1.028 40.004 39.000 -0.041 0.000 1.319 121 F HN 0.646 nan 8.300 nan 0.000 0.457 122 A N 4.133 126.778 122.820 -0.292 0.000 2.091 122 A HA 0.190 4.509 4.320 -0.002 0.000 0.270 122 A C 1.652 179.152 177.584 -0.140 0.000 1.368 122 A CA 1.521 53.400 52.037 -0.264 0.000 0.745 122 A CB -1.819 16.926 19.000 -0.425 0.000 1.173 122 A HN 2.569 nan 8.150 nan 0.000 0.322 123 G N 0.149 108.896 108.800 -0.089 0.000 2.347 123 G HA2 -0.316 3.643 3.960 -0.002 0.000 0.247 123 G HA3 -0.316 3.643 3.960 -0.002 0.000 0.247 123 G C 0.335 175.220 174.900 -0.026 0.000 1.037 123 G CA 1.083 46.147 45.100 -0.061 0.000 0.622 123 G HN 1.198 nan 8.290 nan 0.000 0.521 124 K N 1.217 121.613 120.400 -0.006 0.000 2.201 124 K HA 0.388 4.706 4.320 -0.002 0.000 0.278 124 K C 0.326 176.924 176.600 -0.003 0.000 1.027 124 K CA -0.468 55.832 56.287 0.022 0.000 0.909 124 K CB 1.334 33.880 32.500 0.076 0.000 1.062 124 K HN 0.352 nan 8.250 nan 0.000 0.465 125 Q N 3.839 123.635 119.800 -0.006 0.000 2.313 125 Q HA 0.114 4.453 4.340 -0.002 0.000 0.266 125 Q C -0.656 175.279 176.000 -0.109 0.000 0.989 125 Q CA -0.119 55.663 55.803 -0.034 0.000 0.890 125 Q CB 0.581 29.317 28.738 -0.004 0.000 1.200 125 Q HN 0.476 nan 8.270 nan 0.000 0.396 126 L N 3.194 124.291 121.223 -0.211 0.000 2.395 126 L HA 0.300 4.638 4.340 -0.002 0.000 0.269 126 L C 0.178 176.985 176.870 -0.106 0.000 1.133 126 L CA -0.441 54.136 54.840 -0.437 0.000 0.812 126 L CB 0.879 42.654 42.059 -0.473 0.000 1.125 126 L HN 0.567 nan 8.230 nan 0.000 0.452 127 E N 1.022 121.272 120.200 0.082 0.000 2.183 127 E HA 0.137 4.486 4.350 -0.002 0.000 0.271 127 E C -0.144 176.537 176.600 0.135 0.000 0.919 127 E CA -0.567 55.922 56.400 0.148 0.000 0.781 127 E CB 1.850 31.672 29.700 0.204 0.000 1.140 127 E HN 0.441 nan 8.360 nan 0.000 0.402 128 D N 2.281 122.725 120.400 0.075 0.000 2.123 128 D HA -0.137 4.501 4.640 -0.002 0.000 0.196 128 D C 1.732 178.068 176.300 0.060 0.000 0.992 128 D CA 1.663 55.696 54.000 0.054 0.000 0.833 128 D CB -0.123 40.697 40.800 0.033 0.000 0.954 128 D HN 0.714 nan 8.370 nan 0.000 0.455 129 G N 0.452 109.288 108.800 0.061 0.000 2.422 129 G HA2 -0.207 3.752 3.960 -0.002 0.000 0.218 129 G HA3 -0.207 3.752 3.960 -0.002 0.000 0.218 129 G C 1.079 176.004 174.900 0.043 0.000 1.146 129 G CA 0.324 45.450 45.100 0.043 0.000 0.769 129 G HN 0.208 nan 8.290 nan 0.000 0.547 130 R N -1.012 119.534 120.500 0.076 0.000 2.574 130 R HA 0.530 4.869 4.340 -0.002 0.000 0.266 130 R C -0.056 176.284 176.300 0.068 0.000 1.157 130 R CA -0.187 55.934 56.100 0.034 0.000 1.187 130 R CB 0.436 30.697 30.300 -0.066 0.000 1.179 130 R HN 0.109 nan 8.270 nan 0.000 0.600 131 T N -0.551 114.012 114.554 0.015 0.000 2.949 131 T HA 0.294 4.643 4.350 -0.002 0.000 0.287 131 T C 1.339 176.079 174.700 0.066 0.000 1.034 131 T CA -0.706 61.411 62.100 0.028 0.000 1.018 131 T CB 0.961 69.823 68.868 -0.011 0.000 1.135 131 T HN 0.406 nan 8.240 nan 0.000 0.532 132 L N 1.457 122.703 121.223 0.040 0.000 2.017 132 L HA -0.076 4.263 4.340 -0.002 0.000 0.208 132 L C 2.936 179.811 176.870 0.009 0.000 1.073 132 L CA 1.881 56.736 54.840 0.026 0.000 0.745 132 L CB -0.444 41.595 42.059 -0.034 0.000 0.894 132 L HN 0.846 nan 8.230 nan 0.000 0.432 133 S N -1.099 114.593 115.700 -0.015 0.000 2.383 133 S HA -0.236 4.233 4.470 -0.002 0.000 0.229 133 S C 1.602 176.181 174.600 -0.035 0.000 1.030 133 S CA 1.395 59.582 58.200 -0.022 0.000 1.002 133 S CB -0.581 62.604 63.200 -0.024 0.000 0.829 133 S HN 0.375 nan 8.310 nan 0.000 0.467 134 D N 1.092 121.443 120.400 -0.081 0.000 2.158 134 D HA -0.112 4.527 4.640 -0.002 0.000 0.197 134 D C 0.674 176.820 176.300 -0.255 0.000 0.995 134 D CA 1.244 55.122 54.000 -0.203 0.000 0.846 134 D CB -0.401 40.204 40.800 -0.325 0.000 0.941 134 D HN 0.680 nan 8.370 nan 0.000 0.456 135 Y N 0.403 120.699 120.300 -0.007 0.000 2.683 135 Y HA 0.122 4.670 4.550 -0.002 0.000 0.297 135 Y C 0.635 176.548 175.900 0.023 0.000 1.147 135 Y CA -0.684 57.433 58.100 0.027 0.000 1.274 135 Y CB -0.468 37.992 38.460 0.001 0.000 1.143 135 Y HN -0.126 nan 8.280 nan 0.000 0.527 136 N N 2.211 120.980 118.700 0.114 0.000 2.759 136 N HA -0.239 4.499 4.740 -0.002 0.000 0.277 136 N C -0.795 174.744 175.510 0.048 0.000 0.982 136 N CA 0.533 53.638 53.050 0.092 0.000 0.833 136 N CB -0.714 37.851 38.487 0.130 0.000 0.927 136 N HN 0.473 nan 8.380 nan 0.000 0.573 137 I N 1.512 121.990 120.570 -0.153 0.000 2.321 137 I HA 0.173 4.341 4.170 -0.002 0.000 0.291 137 I C 0.649 176.688 176.117 -0.130 0.000 0.998 137 I CA -0.448 60.632 61.300 -0.367 0.000 1.227 137 I CB 1.603 39.207 38.000 -0.660 0.000 1.368 137 I HN 0.172 nan 8.210 nan 0.000 0.466 138 Q N 5.526 125.306 119.800 -0.035 0.000 2.306 138 Q HA 0.340 4.678 4.340 -0.002 0.000 0.269 138 Q C -0.617 175.393 176.000 0.017 0.000 1.053 138 Q CA -0.900 54.907 55.803 0.007 0.000 0.879 138 Q CB 2.252 31.020 28.738 0.049 0.000 1.344 138 Q HN 0.628 nan 8.270 nan 0.000 0.464 139 K N 0.605 121.017 120.400 0.019 0.000 2.518 139 K HA -0.108 4.211 4.320 -0.002 0.000 0.276 139 K C -0.276 176.377 176.600 0.088 0.000 0.974 139 K CA 0.545 56.847 56.287 0.025 0.000 0.986 139 K CB 0.331 32.842 32.500 0.018 0.000 0.901 139 K HN 0.567 nan 8.250 nan 0.000 0.497 140 E N -0.878 119.401 120.200 0.132 0.000 3.547 140 E HA -0.233 4.116 4.350 -0.002 0.000 0.300 140 E C -0.391 176.428 176.600 0.366 0.000 0.857 140 E CA 1.494 58.111 56.400 0.362 0.000 1.039 140 E CB -1.370 28.504 29.700 0.289 0.000 1.524 140 E HN 0.676 nan 8.360 nan 0.000 0.457 141 S N -0.400 115.440 115.700 0.233 0.000 2.576 141 S HA 0.422 4.891 4.470 -0.002 0.000 0.276 141 S C 0.139 174.903 174.600 0.272 0.000 1.339 141 S CA 0.185 58.527 58.200 0.235 0.000 1.039 141 S CB 0.857 64.167 63.200 0.182 0.000 0.902 141 S HN 0.155 nan 8.310 nan 0.000 0.516 142 T N 4.940 119.645 114.554 0.252 0.000 2.823 142 T HA 0.536 4.884 4.350 -0.002 0.000 0.279 142 T C -0.468 174.303 174.700 0.119 0.000 0.998 142 T CA -0.538 61.660 62.100 0.163 0.000 0.994 142 T CB 0.817 69.704 68.868 0.033 0.000 0.960 142 T HN 0.556 nan 8.240 nan 0.000 0.448 143 L N 2.310 123.547 121.223 0.024 0.000 2.322 143 L HA 0.526 4.864 4.340 -0.002 0.000 0.269 143 L C -0.119 176.663 176.870 -0.147 0.000 1.012 143 L CA -1.133 53.722 54.840 0.026 0.000 0.815 143 L CB 1.509 43.588 42.059 0.034 0.000 1.295 143 L HN 0.562 nan 8.230 nan 0.000 0.438 144 H N 2.586 121.706 119.070 0.083 0.000 2.511 144 H HA 0.325 4.879 4.556 -0.003 0.000 0.328 144 H C -1.077 174.269 175.328 0.029 0.000 1.044 144 H CA -0.657 55.420 56.048 0.048 0.000 1.212 144 H CB 2.381 32.163 29.762 0.034 0.000 1.428 144 H HN 0.169 nan 8.280 nan 0.000 0.483 145 L N 5.502 126.798 121.223 0.123 0.000 2.262 145 L HA 0.326 4.664 4.340 -0.002 0.000 0.288 145 L C -0.966 175.947 176.870 0.071 0.000 1.035 145 L CA -0.448 54.436 54.840 0.075 0.000 0.820 145 L CB 0.616 42.700 42.059 0.043 0.000 1.204 145 L HN 0.259 nan 8.230 nan 0.000 0.424 146 V N 4.810 124.756 119.914 0.054 0.000 2.864 146 V HA 0.473 4.592 4.120 -0.002 0.000 0.314 146 V C -0.204 175.904 176.094 0.023 0.000 1.073 146 V CA -1.126 61.194 62.300 0.035 0.000 0.956 146 V CB 1.767 33.605 31.823 0.025 0.000 1.023 146 V HN 0.725 nan 8.190 nan 0.000 0.435 147 L N 0.937 122.170 121.223 0.017 0.000 2.426 147 L HA 0.550 4.889 4.340 -0.002 0.000 0.271 147 L C 0.469 177.345 176.870 0.010 0.000 1.169 147 L CA 0.203 55.050 54.840 0.012 0.000 0.836 147 L CB -0.134 41.931 42.059 0.011 0.000 1.112 147 L HN 0.518 nan 8.230 nan 0.000 0.465 148 R N 0.000 120.505 120.500 0.009 0.000 2.786 148 R HA 0.000 4.339 4.340 -0.002 0.000 0.208 148 R CA 0.000 56.104 56.100 0.007 0.000 0.921 148 R CB 0.000 30.304 30.300 0.007 0.000 0.687 148 R HN 0.000 nan 8.270 nan 0.000 0.535