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 2qux_1_E DATA FIRST_RESID 0 DATA SEQUENCE MSKTIVLSVG EATRTLTEIQ STADRQIFEE KVGPLVGRLR LTASLRQNGA DATA SEQUENCE KTAYRVNLKL DQADVVDSGX XXXXXLPKVR YTQVWSHDVT IVANSTEASR DATA SEQUENCE KSLYDLTKSL VATSQVEDLV VNLVPLGR 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 M HA 0.000 nan 4.480 nan 0.000 0.227 0 M C 0.000 176.299 176.300 -0.001 0.000 1.140 0 M CA 0.000 55.299 55.300 -0.002 0.000 0.988 0 M CB 0.000 32.601 32.600 0.002 0.000 1.302 1 S N 0.656 116.354 115.700 -0.003 0.000 2.603 1 S HA 0.405 4.875 4.470 0.000 0.000 0.268 1 S C -0.437 174.175 174.600 0.019 0.000 1.317 1 S CA -0.653 57.542 58.200 -0.008 0.000 1.012 1 S CB 0.721 63.906 63.200 -0.026 0.000 0.926 1 S HN 0.472 nan 8.310 nan 0.000 0.539 2 K N 1.517 121.933 120.400 0.027 0.000 2.185 2 K HA 0.378 4.699 4.320 0.000 0.000 0.271 2 K C 0.241 176.964 176.600 0.204 0.000 1.013 2 K CA -0.380 55.966 56.287 0.098 0.000 0.943 2 K CB 0.800 33.370 32.500 0.117 0.000 0.998 2 K HN 0.692 nan 8.250 nan 0.000 0.468 3 T N -0.938 113.731 114.554 0.193 0.000 2.908 3 T HA 0.595 4.945 4.350 0.000 0.000 0.290 3 T C -0.579 174.165 174.700 0.073 0.000 1.034 3 T CA -0.941 61.269 62.100 0.183 0.000 1.010 3 T CB 1.017 69.938 68.868 0.088 0.000 1.068 3 T HN 0.558 nan 8.240 nan 0.000 0.481 4 I N 2.352 122.890 120.570 -0.054 0.000 2.418 4 I HA 0.613 4.783 4.170 0.000 0.000 0.287 4 I C -1.325 174.735 176.117 -0.096 0.000 1.008 4 I CA -1.109 60.091 61.300 -0.167 0.000 1.104 4 I CB 1.389 39.152 38.000 -0.395 0.000 1.264 4 I HN 0.571 nan 8.210 nan 0.000 0.438 5 V N 8.202 128.075 119.914 -0.067 0.000 2.383 5 V HA 0.350 4.470 4.120 0.000 0.000 0.275 5 V C 0.095 176.156 176.094 -0.055 0.000 1.036 5 V CA -0.512 61.761 62.300 -0.044 0.000 0.889 5 V CB 1.255 33.062 31.823 -0.027 0.000 0.985 5 V HN 0.530 nan 8.190 nan 0.000 0.459 6 L N 4.326 125.519 121.223 -0.049 0.000 2.272 6 L HA 0.495 4.835 4.340 0.000 0.000 0.289 6 L C 0.254 177.103 176.870 -0.035 0.000 1.032 6 L CA -0.116 54.694 54.840 -0.050 0.000 0.810 6 L CB 1.587 43.614 42.059 -0.054 0.000 1.205 6 L HN 0.559 nan 8.230 nan 0.000 0.422 7 S N 2.643 118.323 115.700 -0.034 0.000 2.499 7 S HA 0.471 4.941 4.470 0.000 0.000 0.279 7 S C 0.019 174.605 174.600 -0.024 0.000 1.219 7 S CA -0.542 57.643 58.200 -0.025 0.000 1.062 7 S CB 1.744 64.931 63.200 -0.022 0.000 0.978 7 S HN 0.351 nan 8.310 nan 0.000 0.489 8 V N 3.375 123.279 119.914 -0.017 0.000 2.383 8 V HA 0.613 4.733 4.120 0.000 0.000 0.264 8 V C 0.862 176.951 176.094 -0.008 0.000 1.001 8 V CA 0.195 62.487 62.300 -0.013 0.000 0.828 8 V CB -0.218 31.600 31.823 -0.009 0.000 1.069 8 V HN 1.228 nan 8.190 nan 0.000 0.451 9 G N 3.373 112.168 108.800 -0.008 0.000 2.531 9 G HA2 -0.307 3.653 3.960 0.000 0.000 0.274 9 G HA3 -0.307 3.653 3.960 0.000 0.000 0.274 9 G C 0.843 175.740 174.900 -0.006 0.000 1.159 9 G CA 0.784 45.881 45.100 -0.006 0.000 0.969 9 G HN 0.593 nan 8.290 nan 0.000 0.554 10 E N 0.930 121.128 120.200 -0.004 0.000 2.208 10 E HA 0.319 4.669 4.350 0.000 0.000 0.193 10 E C 1.774 178.372 176.600 -0.004 0.000 0.988 10 E CA 0.789 57.187 56.400 -0.003 0.000 0.828 10 E CB -0.255 29.444 29.700 -0.002 0.000 0.763 10 E HN 0.966 nan 8.360 nan 0.000 0.478 11 A N 1.007 123.825 122.820 -0.003 0.000 2.425 11 A HA 0.271 4.591 4.320 0.000 0.000 0.249 11 A C 0.250 177.831 177.584 -0.006 0.000 1.084 11 A CA 0.051 52.086 52.037 -0.003 0.000 0.781 11 A CB 0.439 19.438 19.000 -0.001 0.000 1.019 11 A HN 0.256 nan 8.150 nan 0.000 0.490 12 T N 0.289 114.840 114.554 -0.006 0.000 2.932 12 T HA 0.781 5.131 4.350 0.000 0.000 0.289 12 T C -0.393 174.303 174.700 -0.007 0.000 1.039 12 T CA -0.880 61.214 62.100 -0.009 0.000 1.024 12 T CB 1.383 70.246 68.868 -0.009 0.000 1.090 12 T HN 0.671 nan 8.240 nan 0.000 0.496 13 R N 0.565 121.059 120.500 -0.010 0.000 2.532 13 R HA 0.590 4.931 4.340 0.000 0.000 0.297 13 R C -1.077 175.218 176.300 -0.007 0.000 0.984 13 R CA -0.693 55.404 56.100 -0.005 0.000 0.884 13 R CB 2.395 32.692 30.300 -0.004 0.000 1.182 13 R HN 0.731 nan 8.270 nan 0.000 0.442 14 T N 4.195 118.751 114.554 0.004 0.000 2.770 14 T HA 0.426 4.776 4.350 0.000 0.000 0.283 14 T C -0.352 174.368 174.700 0.033 0.000 0.988 14 T CA -0.583 61.524 62.100 0.011 0.000 0.957 14 T CB 0.819 69.697 68.868 0.016 0.000 0.930 14 T HN 0.195 nan 8.240 nan 0.000 0.443 15 L N 3.061 124.308 121.223 0.040 0.000 2.309 15 L HA 0.593 4.934 4.340 0.000 0.000 0.282 15 L C 0.421 177.434 176.870 0.237 0.000 1.036 15 L CA -0.494 54.412 54.840 0.110 0.000 0.806 15 L CB 1.573 43.669 42.059 0.062 0.000 1.220 15 L HN 0.567 nan 8.230 nan 0.000 0.429 16 T N 1.405 116.113 114.554 0.256 0.000 2.841 16 T HA 0.214 4.564 4.350 0.000 0.000 0.283 16 T C -0.534 174.215 174.700 0.081 0.000 1.000 16 T CA -0.611 61.612 62.100 0.204 0.000 0.977 16 T CB 1.710 70.629 68.868 0.085 0.000 0.979 16 T HN 0.488 nan 8.240 nan 0.000 0.446 17 E N 2.427 122.541 120.200 -0.144 0.000 2.299 17 E HA 0.164 4.515 4.350 0.000 0.000 0.272 17 E C 0.899 177.332 176.600 -0.279 0.000 1.043 17 E CA -0.110 55.941 56.400 -0.582 0.000 0.895 17 E CB 0.308 29.591 29.700 -0.696 0.000 1.011 17 E HN 0.685 nan 8.360 nan 0.000 0.432 18 I N 0.978 121.403 120.570 -0.242 0.000 3.939 18 I HA 0.254 4.424 4.170 0.000 0.000 0.313 18 I C 0.293 176.337 176.117 -0.122 0.000 1.274 18 I CA -0.249 60.974 61.300 -0.129 0.000 1.301 18 I CB 0.632 38.591 38.000 -0.067 0.000 1.105 18 I HN 0.273 nan 8.210 nan 0.000 0.427 19 Q N 1.543 121.245 119.800 -0.163 0.000 2.309 19 Q HA 0.478 4.818 4.340 0.000 0.000 0.273 19 Q C -1.638 174.272 176.000 -0.149 0.000 1.040 19 Q CA -0.228 55.506 55.803 -0.116 0.000 0.834 19 Q CB 2.740 31.436 28.738 -0.069 0.000 1.345 19 Q HN 0.211 nan 8.270 nan 0.000 0.414 20 S N 1.901 117.539 115.700 -0.104 0.000 2.653 20 S HA 0.597 5.068 4.470 0.000 0.000 0.268 20 S C -0.853 173.721 174.600 -0.043 0.000 1.153 20 S CA -0.012 58.137 58.200 -0.085 0.000 1.036 20 S CB 0.630 63.762 63.200 -0.114 0.000 1.103 20 S HN 0.712 nan 8.310 nan 0.000 0.466 21 T N 1.201 115.743 114.554 -0.021 0.000 2.807 21 T HA 0.798 5.148 4.350 0.000 0.000 0.277 21 T C 1.512 176.216 174.700 0.008 0.000 1.006 21 T CA -0.186 61.910 62.100 -0.006 0.000 1.006 21 T CB 0.853 69.720 68.868 -0.002 0.000 1.274 21 T HN 0.704 nan 8.240 nan 0.000 0.569 22 A N 0.293 123.121 122.820 0.014 0.000 1.972 22 A HA -0.034 4.287 4.320 0.000 0.000 0.219 22 A C 1.854 179.460 177.584 0.036 0.000 1.169 22 A CA 1.702 53.755 52.037 0.026 0.000 0.635 22 A CB -1.079 17.937 19.000 0.027 0.000 0.810 22 A HN 0.848 nan 8.150 nan 0.000 0.446 23 D N -1.244 119.174 120.400 0.030 0.000 2.123 23 D HA 0.044 4.684 4.640 0.000 0.000 0.200 23 D C 1.143 177.468 176.300 0.043 0.000 0.976 23 D CA 0.986 55.008 54.000 0.036 0.000 0.831 23 D CB 0.105 40.921 40.800 0.027 0.000 0.974 23 D HN 0.409 nan 8.370 nan 0.000 0.469 24 R N -0.346 120.175 120.500 0.036 0.000 2.663 24 R HA 0.193 4.534 4.340 0.000 0.000 0.267 24 R C -1.546 174.772 176.300 0.031 0.000 1.038 24 R CA -0.575 55.551 56.100 0.044 0.000 0.886 24 R CB 1.740 32.064 30.300 0.040 0.000 1.249 24 R HN -0.065 nan 8.270 nan 0.000 0.463 25 Q N 3.689 123.521 119.800 0.053 0.000 2.377 25 Q HA 0.631 4.971 4.340 0.000 0.000 0.271 25 Q C -0.906 175.124 176.000 0.050 0.000 1.077 25 Q CA -0.925 54.889 55.803 0.019 0.000 0.820 25 Q CB 2.552 31.323 28.738 0.055 0.000 1.347 25 Q HN 0.424 nan 8.270 nan 0.000 0.444 26 I N 2.137 122.663 120.570 -0.074 0.000 2.499 26 I HA 0.443 4.613 4.170 0.000 0.000 0.288 26 I C -1.355 174.672 176.117 -0.150 0.000 1.048 26 I CA -0.798 60.501 61.300 -0.001 0.000 1.062 26 I CB 1.406 39.401 38.000 -0.008 0.000 1.238 26 I HN 0.576 nan 8.210 nan 0.000 0.426 27 F N 3.946 123.904 119.950 0.012 0.000 2.495 27 F HA 0.524 5.052 4.527 0.000 0.000 0.327 27 F C 0.290 176.096 175.800 0.010 0.000 1.103 27 F CA -0.576 57.429 58.000 0.008 0.000 0.949 27 F CB 1.704 40.708 39.000 0.006 0.000 1.142 27 F HN 0.313 nan 8.300 nan 0.000 0.457 28 E N 1.085 121.382 120.200 0.163 0.000 2.266 28 E HA 0.154 4.504 4.350 0.000 0.000 0.268 28 E C -1.191 175.462 176.600 0.089 0.000 0.879 28 E CA -0.961 55.501 56.400 0.102 0.000 0.762 28 E CB 2.504 32.237 29.700 0.054 0.000 1.199 28 E HN 0.609 nan 8.360 nan 0.000 0.422 29 E N 2.870 123.109 120.200 0.066 0.000 2.220 29 E HA 0.004 4.354 4.350 0.000 0.000 0.272 29 E C -0.550 176.070 176.600 0.034 0.000 1.099 29 E CA 0.100 56.528 56.400 0.046 0.000 0.907 29 E CB 0.381 30.100 29.700 0.032 0.000 1.022 29 E HN 0.210 nan 8.360 nan 0.000 0.428 30 K N 4.602 125.020 120.400 0.031 0.000 3.001 30 K HA 0.140 4.460 4.320 0.000 0.000 0.257 30 K C -0.568 176.041 176.600 0.015 0.000 1.290 30 K CA -0.239 56.061 56.287 0.021 0.000 1.252 30 K CB -0.021 32.491 32.500 0.020 0.000 1.656 30 K HN 0.354 nan 8.250 nan 0.000 0.351 31 V N -3.227 116.694 119.914 0.013 0.000 2.925 31 V HA 0.914 5.034 4.120 0.000 0.000 0.311 31 V C 0.150 176.247 176.094 0.005 0.000 1.104 31 V CA -0.257 62.048 62.300 0.008 0.000 0.954 31 V CB 1.447 33.275 31.823 0.008 0.000 1.022 31 V HN 0.607 nan 8.190 nan 0.000 0.427 32 G N 3.133 111.934 108.800 0.002 0.000 2.587 32 G HA2 0.002 3.962 3.960 0.000 0.000 0.212 32 G HA3 0.002 3.962 3.960 0.000 0.000 0.212 32 G C -2.559 172.340 174.900 -0.001 0.000 1.327 32 G CA -0.228 44.872 45.100 -0.001 0.000 0.898 32 G HN 1.171 nan 8.290 nan 0.000 0.551 33 P HA 0.404 nan 4.420 nan 0.000 0.272 33 P C 1.177 178.475 177.300 -0.002 0.000 1.230 33 P CA -0.571 62.527 63.100 -0.004 0.000 0.788 33 P CB 0.418 32.114 31.700 -0.007 0.000 0.949 34 L N 0.479 121.701 121.223 -0.001 0.000 2.131 34 L HA -0.037 4.303 4.340 0.000 0.000 0.210 34 L C 1.123 177.993 176.870 -0.000 0.000 1.092 34 L CA 1.072 55.912 54.840 0.000 0.000 0.759 34 L CB -1.301 40.759 42.059 0.000 0.000 0.903 34 L HN 0.124 nan 8.230 nan 0.000 0.435 35 V N 0.795 120.706 119.914 -0.004 0.000 2.529 35 V HA 0.360 4.481 4.120 0.000 0.000 0.292 35 V C 1.365 177.453 176.094 -0.011 0.000 1.028 35 V CA 0.575 62.871 62.300 -0.006 0.000 1.074 35 V CB 0.197 32.014 31.823 -0.009 0.000 0.958 35 V HN 0.716 nan 8.190 nan 0.000 0.481 36 G N 4.455 113.249 108.800 -0.009 0.000 2.198 36 G HA2 -0.272 3.688 3.960 0.000 0.000 0.257 36 G HA3 -0.272 3.688 3.960 0.000 0.000 0.257 36 G C 0.211 175.107 174.900 -0.007 0.000 1.042 36 G CA 0.012 45.104 45.100 -0.014 0.000 0.791 36 G HN 0.701 nan 8.290 nan 0.000 0.502 37 R N -0.800 119.703 120.500 0.004 0.000 2.489 37 R HA 0.378 4.718 4.340 0.000 0.000 0.287 37 R C 0.936 177.249 176.300 0.022 0.000 1.053 37 R CA -0.753 55.355 56.100 0.012 0.000 1.036 37 R CB 0.570 30.880 30.300 0.017 0.000 0.966 37 R HN 0.318 nan 8.270 nan 0.000 0.432 38 L N 3.369 124.607 121.223 0.024 0.000 2.601 38 L HA -0.036 4.304 4.340 0.000 0.000 0.277 38 L C 0.044 176.944 176.870 0.051 0.000 1.219 38 L CA 1.242 56.103 54.840 0.034 0.000 0.915 38 L CB 0.048 42.124 42.059 0.030 0.000 1.160 38 L HN 0.539 nan 8.230 nan 0.000 0.494 39 R N 4.881 125.417 120.500 0.061 0.000 2.561 39 R HA 0.625 4.965 4.340 0.000 0.000 0.297 39 R C -1.802 174.555 176.300 0.095 0.000 0.969 39 R CA -0.925 55.223 56.100 0.081 0.000 0.879 39 R CB 1.311 31.652 30.300 0.069 0.000 1.178 39 R HN 0.648 nan 8.270 nan 0.000 0.445 40 L N 2.919 124.219 121.223 0.129 0.000 2.322 40 L HA 0.568 4.908 4.340 0.000 0.000 0.281 40 L C -1.257 175.726 176.870 0.187 0.000 1.014 40 L CA 0.165 55.082 54.840 0.128 0.000 0.815 40 L CB 2.324 44.421 42.059 0.063 0.000 1.247 40 L HN 0.650 nan 8.230 nan 0.000 0.421 41 T N 4.490 119.134 114.554 0.151 0.000 2.841 41 T HA 0.866 5.217 4.350 0.000 0.000 0.285 41 T C -0.823 173.961 174.700 0.141 0.000 0.991 41 T CA -0.366 61.823 62.100 0.147 0.000 0.966 41 T CB 1.502 70.434 68.868 0.106 0.000 0.962 41 T HN 0.838 nan 8.240 nan 0.000 0.438 42 A N 2.482 125.393 122.820 0.153 0.000 2.371 42 A HA 0.915 5.235 4.320 0.000 0.000 0.311 42 A C -0.201 177.448 177.584 0.108 0.000 1.068 42 A CA -0.806 51.307 52.037 0.127 0.000 0.744 42 A CB 1.407 20.490 19.000 0.139 0.000 1.239 42 A HN 0.947 nan 8.150 nan 0.000 0.435 43 S N 1.292 117.048 115.700 0.094 0.000 2.564 43 S HA 0.772 5.242 4.470 0.000 0.000 0.274 43 S C -1.529 173.125 174.600 0.091 0.000 1.124 43 S CA -0.590 57.661 58.200 0.085 0.000 0.869 43 S CB 1.505 64.751 63.200 0.077 0.000 1.105 43 S HN 1.599 nan 8.310 nan 0.000 0.472 44 L N 2.621 123.903 121.223 0.099 0.000 2.385 44 L HA 0.841 5.182 4.340 0.000 0.000 0.273 44 L C -0.463 176.505 176.870 0.162 0.000 0.990 44 L CA -0.276 54.649 54.840 0.142 0.000 0.821 44 L CB 1.755 43.889 42.059 0.125 0.000 1.279 44 L HN 1.077 nan 8.230 nan 0.000 0.412 45 R N 2.927 123.536 120.500 0.182 0.000 2.781 45 R HA 0.641 4.981 4.340 0.000 0.000 0.269 45 R C -1.530 174.765 176.300 -0.008 0.000 1.025 45 R CA -0.992 55.164 56.100 0.093 0.000 0.914 45 R CB 1.532 31.861 30.300 0.048 0.000 1.236 45 R HN 0.579 nan 8.270 nan 0.000 0.465 46 Q N 1.177 120.885 119.800 -0.155 0.000 2.257 46 Q HA 0.221 4.562 4.340 0.000 0.000 0.262 46 Q C -0.431 175.474 176.000 -0.159 0.000 0.997 46 Q CA -1.107 54.502 55.803 -0.324 0.000 0.873 46 Q CB 2.002 30.505 28.738 -0.393 0.000 1.312 46 Q HN 0.707 nan 8.270 nan 0.000 0.450 47 N N -0.206 118.405 118.700 -0.147 0.000 2.285 47 N HA 0.008 4.749 4.740 0.000 0.000 0.262 47 N C 0.950 176.415 175.510 -0.074 0.000 1.299 47 N CA 0.452 53.454 53.050 -0.080 0.000 0.930 47 N CB -0.005 38.449 38.487 -0.055 0.000 1.157 47 N HN 0.634 nan 8.380 nan 0.000 0.532 48 G N -0.950 107.822 108.800 -0.047 0.000 2.404 48 G HA2 -0.129 3.831 3.960 0.000 0.000 0.215 48 G HA3 -0.129 3.831 3.960 0.000 0.000 0.215 48 G C 1.353 176.229 174.900 -0.041 0.000 1.174 48 G CA 1.327 46.405 45.100 -0.038 0.000 0.780 48 G HN 0.817 nan 8.290 nan 0.000 0.537 49 A N -0.042 122.755 122.820 -0.038 0.000 2.172 49 A HA 0.174 4.494 4.320 0.000 0.000 0.216 49 A C 1.441 178.997 177.584 -0.046 0.000 1.154 49 A CA 1.420 53.437 52.037 -0.034 0.000 0.701 49 A CB -0.336 18.649 19.000 -0.024 0.000 0.789 49 A HN 0.430 nan 8.150 nan 0.000 0.465 50 K N -1.296 119.058 120.400 -0.076 0.000 3.117 50 K HA -0.163 4.157 4.320 0.000 0.000 0.269 50 K C 0.602 177.151 176.600 -0.084 0.000 1.098 50 K CA 1.036 57.257 56.287 -0.109 0.000 0.785 50 K CB -2.487 29.961 32.500 -0.086 0.000 1.242 50 K HN 0.820 nan 8.250 nan 0.000 0.491 51 T N -3.192 111.322 114.554 -0.066 0.000 3.044 51 T HA 0.555 4.905 4.350 0.000 0.000 0.260 51 T C 0.294 174.985 174.700 -0.014 0.000 1.019 51 T CA 0.242 62.325 62.100 -0.027 0.000 0.921 51 T CB 0.775 69.635 68.868 -0.013 0.000 1.053 51 T HN 0.449 nan 8.240 nan 0.000 0.533 52 A N 0.105 122.892 122.820 -0.055 0.000 2.612 52 A HA 0.692 5.012 4.320 0.000 0.000 0.293 52 A C -2.155 175.371 177.584 -0.097 0.000 1.075 52 A CA -1.012 51.022 52.037 -0.004 0.000 0.680 52 A CB 0.941 19.951 19.000 0.017 0.000 1.279 52 A HN 0.283 nan 8.150 nan 0.000 0.411 53 Y N 0.810 121.121 120.300 0.019 0.000 2.409 53 Y HA 0.645 5.196 4.550 0.001 0.000 0.339 53 Y C 0.480 176.396 175.900 0.027 0.000 1.033 53 Y CA -0.413 57.700 58.100 0.021 0.000 1.094 53 Y CB 1.782 40.253 38.460 0.019 0.000 1.210 53 Y HN 0.543 nan 8.280 nan 0.000 0.456 54 R N 2.714 123.318 120.500 0.173 0.000 2.310 54 R HA 0.486 4.826 4.340 0.000 0.000 0.324 54 R C -1.433 174.954 176.300 0.144 0.000 0.955 54 R CA -0.819 55.357 56.100 0.127 0.000 0.830 54 R CB 1.340 31.687 30.300 0.078 0.000 1.154 54 R HN 0.405 nan 8.270 nan 0.000 0.458 55 V N 3.758 123.747 119.914 0.125 0.000 2.439 55 V HA 0.340 4.460 4.120 0.000 0.000 0.282 55 V C 0.303 176.461 176.094 0.106 0.000 1.039 55 V CA -0.689 61.675 62.300 0.105 0.000 0.913 55 V CB 1.414 33.283 31.823 0.077 0.000 0.983 55 V HN 0.670 nan 8.190 nan 0.000 0.460 56 N N 3.931 122.694 118.700 0.104 0.000 2.354 56 N HA 0.683 5.423 4.740 0.000 0.000 0.287 56 N C -1.493 174.091 175.510 0.124 0.000 1.016 56 N CA -0.660 52.460 53.050 0.117 0.000 0.871 56 N CB 2.310 40.857 38.487 0.101 0.000 1.299 56 N HN 0.413 nan 8.380 nan 0.000 0.482 57 L N 2.386 123.709 121.223 0.167 0.000 2.410 57 L HA 0.482 4.823 4.340 0.000 0.000 0.270 57 L C -1.186 175.834 176.870 0.251 0.000 0.983 57 L CA -0.469 54.473 54.840 0.171 0.000 0.822 57 L CB 1.486 43.612 42.059 0.110 0.000 1.285 57 L HN 0.504 nan 8.230 nan 0.000 0.409 58 K N 4.675 125.188 120.400 0.188 0.000 2.565 58 K HA 0.578 4.898 4.320 0.000 0.000 0.249 58 K C -2.153 174.534 176.600 0.145 0.000 0.958 58 K CA -0.655 55.734 56.287 0.171 0.000 0.806 58 K CB 1.702 34.278 32.500 0.126 0.000 1.194 58 K HN 0.545 nan 8.250 nan 0.000 0.434 59 L N 3.566 124.880 121.223 0.153 0.000 2.296 59 L HA 0.462 4.802 4.340 0.000 0.000 0.286 59 L C -1.208 175.736 176.870 0.123 0.000 1.023 59 L CA -0.009 54.902 54.840 0.119 0.000 0.812 59 L CB 1.491 43.609 42.059 0.099 0.000 1.223 59 L HN 0.672 nan 8.230 nan 0.000 0.421 60 D N 4.151 124.609 120.400 0.097 0.000 2.440 60 D HA 0.207 4.847 4.640 0.000 0.000 0.239 60 D C -1.227 175.116 176.300 0.071 0.000 1.084 60 D CA -0.191 53.861 54.000 0.086 0.000 0.843 60 D CB 1.415 42.258 40.800 0.073 0.000 1.097 60 D HN 0.594 nan 8.370 nan 0.000 0.531 61 Q N 2.543 122.388 119.800 0.076 0.000 2.394 61 Q HA 0.584 4.924 4.340 0.000 0.000 0.259 61 Q C -1.070 174.946 176.000 0.027 0.000 1.021 61 Q CA -0.783 55.053 55.803 0.054 0.000 0.805 61 Q CB 1.235 30.016 28.738 0.073 0.000 1.226 61 Q HN 0.498 nan 8.270 nan 0.000 0.476 62 A N 3.450 126.263 122.820 -0.011 0.000 2.388 62 A HA 0.169 4.489 4.320 0.000 0.000 0.257 62 A C -0.365 177.122 177.584 -0.163 0.000 1.095 62 A CA -0.306 51.687 52.037 -0.072 0.000 0.791 62 A CB 0.575 19.543 19.000 -0.054 0.000 1.029 62 A HN 0.796 nan 8.150 nan 0.000 0.489 63 D N 2.309 122.486 120.400 -0.372 0.000 2.373 63 D HA 0.408 5.048 4.640 0.000 0.000 0.227 63 D C -1.039 175.064 176.300 -0.328 0.000 1.091 63 D CA 0.060 53.770 54.000 -0.483 0.000 0.840 63 D CB 1.155 41.284 40.800 -1.119 0.000 1.060 63 D HN 0.138 nan 8.370 nan 0.000 0.502 64 V N 4.278 124.085 119.914 -0.179 0.000 2.435 64 V HA 0.287 4.407 4.120 0.000 0.000 0.290 64 V C 0.311 176.357 176.094 -0.081 0.000 1.030 64 V CA -0.846 61.389 62.300 -0.109 0.000 0.881 64 V CB 1.662 33.444 31.823 -0.069 0.000 0.983 64 V HN 0.403 nan 8.190 nan 0.000 0.445 65 V N 1.685 121.563 119.914 -0.060 0.000 2.417 65 V HA 0.671 4.791 4.120 0.000 0.000 0.291 65 V C 0.062 176.143 176.094 -0.023 0.000 1.024 65 V CA -0.415 61.865 62.300 -0.034 0.000 0.861 65 V CB 1.567 33.378 31.823 -0.021 0.000 0.985 65 V HN 0.913 nan 8.190 nan 0.000 0.436 66 D N 1.695 122.085 120.400 -0.017 0.000 2.620 66 D HA 0.106 4.746 4.640 0.000 0.000 0.260 66 D C 0.168 176.464 176.300 -0.007 0.000 1.367 66 D CA -0.241 53.752 54.000 -0.012 0.000 0.805 66 D CB 0.445 41.237 40.800 -0.013 0.000 1.096 66 D HN 0.460 nan 8.370 nan 0.000 0.488 67 S N 0.765 116.462 115.700 -0.005 0.000 2.498 67 S HA 0.524 4.994 4.470 0.000 0.000 0.281 67 S C 0.984 175.583 174.600 -0.002 0.000 1.265 67 S CA 0.436 58.635 58.200 -0.002 0.000 1.071 67 S CB 0.589 63.789 63.200 -0.000 0.000 0.894 67 S HN 0.753 nan 8.310 nan 0.000 0.491 76 P HA 0.319 nan 4.420 nan 0.000 0.271 76 P C -1.761 175.531 177.300 -0.013 0.000 1.216 76 P CA -0.089 63.004 63.100 -0.012 0.000 0.771 76 P CB 0.785 32.478 31.700 -0.011 0.000 0.864 77 K N 1.900 122.289 120.400 -0.019 0.000 2.525 77 K HA 0.397 4.717 4.320 0.000 0.000 0.254 77 K C -1.503 175.075 176.600 -0.035 0.000 0.934 77 K CA -0.805 55.471 56.287 -0.019 0.000 0.802 77 K CB 1.849 34.342 32.500 -0.011 0.000 1.295 77 K HN 0.048 nan 8.250 nan 0.000 0.433 78 V N 5.688 125.581 119.914 -0.035 0.000 2.389 78 V HA 0.187 4.307 4.120 0.000 0.000 0.264 78 V C 1.166 177.231 176.094 -0.048 0.000 1.049 78 V CA -0.148 62.115 62.300 -0.061 0.000 0.932 78 V CB 0.992 32.789 31.823 -0.044 0.000 1.011 78 V HN 0.801 nan 8.190 nan 0.000 0.475 79 R N 3.777 124.221 120.500 -0.093 0.000 2.062 79 R HA 0.015 4.355 4.340 0.000 0.000 0.231 79 R C 0.041 176.408 176.300 0.111 0.000 1.136 79 R CA 1.622 57.721 56.100 -0.002 0.000 0.948 79 R CB 0.051 30.348 30.300 -0.006 0.000 0.845 79 R HN 0.830 nan 8.270 nan 0.000 0.430 80 Y N -3.082 117.224 120.300 0.010 0.000 2.689 80 Y HA 0.479 5.029 4.550 0.000 0.000 0.333 80 Y C -1.136 174.772 175.900 0.014 0.000 1.208 80 Y CA -1.572 56.534 58.100 0.010 0.000 1.055 80 Y CB 1.022 39.486 38.460 0.007 0.000 1.304 80 Y HN -0.090 nan 8.280 nan 0.000 0.455 81 T N -0.769 113.930 114.554 0.241 0.000 2.893 81 T HA 0.691 5.041 4.350 0.000 0.000 0.293 81 T C -1.177 173.651 174.700 0.214 0.000 1.027 81 T CA -0.861 61.334 62.100 0.159 0.000 0.988 81 T CB 2.212 71.130 68.868 0.083 0.000 1.043 81 T HN 0.773 nan 8.240 nan 0.000 0.461 82 Q N 1.053 120.963 119.800 0.183 0.000 2.377 82 Q HA 0.752 5.092 4.340 0.000 0.000 0.271 82 Q C -1.274 174.796 176.000 0.117 0.000 1.077 82 Q CA -1.139 54.750 55.803 0.143 0.000 0.820 82 Q CB 2.803 31.643 28.738 0.170 0.000 1.347 82 Q HN 0.658 nan 8.270 nan 0.000 0.444 83 V N 1.054 121.025 119.914 0.095 0.000 2.841 83 V HA 0.490 4.610 4.120 0.000 0.000 0.310 83 V C -1.484 174.690 176.094 0.133 0.000 1.090 83 V CA -0.933 61.432 62.300 0.109 0.000 0.930 83 V CB 2.364 34.230 31.823 0.072 0.000 1.014 83 V HN 0.747 nan 8.190 nan 0.000 0.425 84 W N 4.603 125.885 121.300 -0.030 0.000 2.543 84 W HA 0.701 5.361 4.660 -0.000 0.000 0.318 84 W C -0.184 176.237 176.519 -0.163 0.000 1.002 84 W CA -0.742 56.541 57.345 -0.103 0.000 1.302 84 W CB 1.836 31.247 29.460 -0.081 0.000 1.299 84 W HN 0.734 nan 8.180 nan 0.000 0.424 85 S N 4.491 120.280 115.700 0.150 0.000 2.578 85 S HA 0.685 5.156 4.470 0.000 0.000 0.301 85 S C -0.951 173.607 174.600 -0.070 0.000 1.091 85 S CA -0.487 57.755 58.200 0.069 0.000 1.032 85 S CB 2.426 65.669 63.200 0.073 0.000 1.064 85 S HN 0.469 nan 8.310 nan 0.000 0.508 86 H N 0.840 120.024 119.070 0.189 0.000 2.637 86 H HA 0.532 5.088 4.556 0.000 0.000 0.363 86 H C -1.496 173.895 175.328 0.105 0.000 1.131 86 H CA -0.520 55.621 56.048 0.155 0.000 1.183 86 H CB 2.032 31.863 29.762 0.115 0.000 1.637 86 H HN 0.710 nan 8.280 nan 0.000 0.531 87 D N 2.769 123.287 120.400 0.196 0.000 2.473 87 D HA 0.243 4.884 4.640 0.000 0.000 0.253 87 D C -1.048 175.326 176.300 0.125 0.000 1.233 87 D CA -0.487 53.595 54.000 0.137 0.000 0.908 87 D CB 1.295 42.151 40.800 0.094 0.000 1.170 87 D HN 0.155 nan 8.370 nan 0.000 0.558 88 V N 3.285 123.270 119.914 0.118 0.000 2.398 88 V HA 0.452 4.572 4.120 0.000 0.000 0.286 88 V C 0.489 176.639 176.094 0.093 0.000 1.026 88 V CA -0.598 61.763 62.300 0.101 0.000 0.868 88 V CB 1.651 33.530 31.823 0.093 0.000 0.982 88 V HN 0.531 nan 8.190 nan 0.000 0.443 89 T N 6.621 121.225 114.554 0.082 0.000 2.781 89 T HA 0.590 4.940 4.350 0.000 0.000 0.305 89 T C -0.190 174.558 174.700 0.081 0.000 1.001 89 T CA 0.055 62.203 62.100 0.080 0.000 0.950 89 T CB 0.186 69.091 68.868 0.062 0.000 0.955 89 T HN 0.397 nan 8.240 nan 0.000 0.471 90 I N 4.433 125.065 120.570 0.104 0.000 2.328 90 I HA 0.290 4.460 4.170 0.000 0.000 0.287 90 I C 0.445 176.634 176.117 0.120 0.000 1.012 90 I CA -0.961 60.399 61.300 0.101 0.000 1.195 90 I CB 1.263 39.320 38.000 0.096 0.000 1.350 90 I HN 0.395 nan 8.210 nan 0.000 0.464 91 V N 3.696 123.660 119.914 0.084 0.000 2.732 91 V HA 0.522 4.643 4.120 0.000 0.000 0.297 91 V C 1.292 177.435 176.094 0.082 0.000 1.060 91 V CA -0.043 62.301 62.300 0.074 0.000 1.038 91 V CB 1.318 33.170 31.823 0.048 0.000 1.003 91 V HN 0.846 nan 8.190 nan 0.000 0.481 92 A N 3.812 126.681 122.820 0.083 0.000 1.948 92 A HA -0.191 4.129 4.320 0.000 0.000 0.220 92 A C 1.701 179.318 177.584 0.054 0.000 1.177 92 A CA 2.220 54.306 52.037 0.082 0.000 0.636 92 A CB -0.949 18.089 19.000 0.063 0.000 0.815 92 A HN 1.202 nan 8.150 nan 0.000 0.449 93 N N 0.332 119.056 118.700 0.041 0.000 2.314 93 N HA 0.016 4.756 4.740 0.000 0.000 0.200 93 N C 0.258 175.785 175.510 0.028 0.000 1.135 93 N CA 0.628 53.696 53.050 0.030 0.000 0.835 93 N CB -0.661 37.841 38.487 0.024 0.000 0.989 93 N HN 0.431 nan 8.380 nan 0.000 0.478 94 S N -0.026 115.694 115.700 0.033 0.000 2.603 94 S HA 0.350 4.821 4.470 0.000 0.000 0.268 94 S C 0.505 175.118 174.600 0.021 0.000 1.317 94 S CA -0.564 57.653 58.200 0.028 0.000 1.012 94 S CB 0.783 64.003 63.200 0.034 0.000 0.926 94 S HN 0.390 nan 8.310 nan 0.000 0.539 95 T N -1.437 113.127 114.554 0.018 0.000 2.918 95 T HA 0.353 4.704 4.350 0.000 0.000 0.283 95 T C 0.899 175.606 174.700 0.011 0.000 1.001 95 T CA -0.580 61.527 62.100 0.013 0.000 1.041 95 T CB 1.084 69.959 68.868 0.012 0.000 1.028 95 T HN 0.822 nan 8.240 nan 0.000 0.511 96 E N 0.768 120.971 120.200 0.004 0.000 2.118 96 E HA -0.166 4.184 4.350 0.000 0.000 0.195 96 E C 2.267 178.871 176.600 0.007 0.000 0.992 96 E CA 1.190 57.590 56.400 -0.001 0.000 0.804 96 E CB -0.547 29.148 29.700 -0.009 0.000 0.741 96 E HN 0.813 nan 8.360 nan 0.000 0.458 97 A N 0.903 123.729 122.820 0.010 0.000 1.908 97 A HA -0.247 4.073 4.320 0.000 0.000 0.218 97 A C 2.370 179.968 177.584 0.024 0.000 1.181 97 A CA 2.344 54.391 52.037 0.016 0.000 0.627 97 A CB -0.910 18.098 19.000 0.013 0.000 0.818 97 A HN 0.484 nan 8.150 nan 0.000 0.445 98 S N -0.196 115.518 115.700 0.023 0.000 2.368 98 S HA -0.174 4.296 4.470 0.000 0.000 0.224 98 S C 2.031 176.654 174.600 0.039 0.000 1.029 98 S CA 1.181 59.399 58.200 0.029 0.000 0.988 98 S CB -0.465 62.751 63.200 0.027 0.000 0.838 98 S HN 0.614 nan 8.310 nan 0.000 0.462 99 R N 1.247 121.769 120.500 0.036 0.000 2.066 99 R HA 0.027 4.368 4.340 0.000 0.000 0.232 99 R C 2.492 178.834 176.300 0.071 0.000 1.131 99 R CA 1.524 57.651 56.100 0.045 0.000 0.955 99 R CB -0.336 29.977 30.300 0.022 0.000 0.851 99 R HN 0.359 nan 8.270 nan 0.000 0.432 100 K N 0.780 121.214 120.400 0.055 0.000 2.097 100 K HA -0.084 4.236 4.320 0.000 0.000 0.206 100 K C 2.093 178.768 176.600 0.125 0.000 1.049 100 K CA 1.775 58.113 56.287 0.085 0.000 0.933 100 K CB -0.471 32.052 32.500 0.039 0.000 0.717 100 K HN -0.002 nan 8.250 nan 0.000 0.442 101 S N -0.365 115.381 115.700 0.077 0.000 2.382 101 S HA -0.093 4.377 4.470 0.000 0.000 0.228 101 S C 1.785 176.418 174.600 0.055 0.000 1.027 101 S CA 1.147 59.383 58.200 0.059 0.000 0.991 101 S CB -0.373 62.850 63.200 0.038 0.000 0.823 101 S HN 0.361 nan 8.310 nan 0.000 0.469 102 L N 0.652 121.915 121.223 0.067 0.000 2.027 102 L HA 0.026 4.366 4.340 0.000 0.000 0.206 102 L C 2.042 178.942 176.870 0.051 0.000 1.074 102 L CA 2.111 56.985 54.840 0.056 0.000 0.745 102 L CB -1.180 40.919 42.059 0.066 0.000 0.898 102 L HN 0.506 nan 8.230 nan 0.000 0.433 103 Y N 0.738 121.034 120.300 -0.006 0.000 2.030 103 Y HA -0.352 4.198 4.550 0.000 0.000 0.274 103 Y C 2.337 178.226 175.900 -0.018 0.000 1.153 103 Y CA 2.380 60.468 58.100 -0.020 0.000 1.115 103 Y CB -0.562 37.880 38.460 -0.030 0.000 0.969 103 Y HN 0.332 nan 8.280 nan 0.000 0.488 104 D N 0.105 120.489 120.400 -0.026 0.000 2.149 104 D HA -0.186 4.454 4.640 0.000 0.000 0.198 104 D C 2.276 178.489 176.300 -0.144 0.000 0.990 104 D CA 1.697 55.639 54.000 -0.096 0.000 0.839 104 D CB -0.393 40.435 40.800 0.047 0.000 0.948 104 D HN 0.438 nan 8.370 nan 0.000 0.460 105 L N 0.312 121.482 121.223 -0.088 0.000 2.240 105 L HA -0.075 4.265 4.340 0.000 0.000 0.211 105 L C 2.355 179.175 176.870 -0.084 0.000 1.106 105 L CA 0.870 55.672 54.840 -0.064 0.000 0.793 105 L CB -0.270 41.776 42.059 -0.022 0.000 0.927 105 L HN -0.010 nan 8.230 nan 0.000 0.446 106 T N -0.829 113.649 114.554 -0.127 0.000 2.851 106 T HA -0.162 4.188 4.350 0.000 0.000 0.262 106 T C 1.897 176.490 174.700 -0.178 0.000 1.043 106 T CA 0.893 62.927 62.100 -0.111 0.000 1.140 106 T CB 0.011 68.825 68.868 -0.091 0.000 0.872 106 T HN 0.202 nan 8.240 nan 0.000 0.446 107 K N 1.033 121.219 120.400 -0.358 0.000 2.044 107 K HA -0.157 4.163 4.320 0.000 0.000 0.210 107 K C 2.631 179.125 176.600 -0.177 0.000 1.049 107 K CA 1.725 57.802 56.287 -0.350 0.000 0.927 107 K CB -0.323 31.855 32.500 -0.536 0.000 0.713 107 K HN 0.237 nan 8.250 nan 0.000 0.443 108 S N 0.424 116.041 115.700 -0.139 0.000 2.368 108 S HA -0.121 4.349 4.470 0.000 0.000 0.224 108 S C 1.932 176.508 174.600 -0.039 0.000 1.029 108 S CA 0.959 59.115 58.200 -0.072 0.000 0.988 108 S CB -0.313 62.854 63.200 -0.055 0.000 0.838 108 S HN 0.368 nan 8.310 nan 0.000 0.462 109 L N 1.912 123.116 121.223 -0.031 0.000 1.990 109 L HA -0.054 4.287 4.340 0.000 0.000 0.213 109 L C 2.312 179.205 176.870 0.038 0.000 1.072 109 L CA 1.969 56.815 54.840 0.010 0.000 0.755 109 L CB -0.953 41.122 42.059 0.026 0.000 0.889 109 L HN 0.247 nan 8.230 nan 0.000 0.432 110 V N -0.012 119.919 119.914 0.028 0.000 2.427 110 V HA -0.222 3.898 4.120 0.000 0.000 0.248 110 V C 2.740 178.844 176.094 0.017 0.000 1.051 110 V CA 1.431 63.761 62.300 0.051 0.000 1.048 110 V CB -1.355 30.446 31.823 -0.036 0.000 0.666 110 V HN 0.614 nan 8.190 nan 0.000 0.456 111 A N 0.370 123.178 122.820 -0.021 0.000 2.125 111 A HA -0.093 4.227 4.320 0.000 0.000 0.219 111 A C 1.574 179.160 177.584 0.005 0.000 1.156 111 A CA 1.347 53.373 52.037 -0.018 0.000 0.671 111 A CB -0.904 18.075 19.000 -0.034 0.000 0.794 111 A HN 0.644 nan 8.150 nan 0.000 0.459 112 T N -1.601 112.963 114.554 0.017 0.000 2.918 112 T HA 0.301 4.651 4.350 0.000 0.000 0.302 112 T C 1.207 175.926 174.700 0.031 0.000 1.045 112 T CA 0.212 62.325 62.100 0.021 0.000 1.114 112 T CB 1.253 70.134 68.868 0.022 0.000 0.965 112 T HN 0.573 nan 8.240 nan 0.000 0.540 113 S N 1.831 117.545 115.700 0.023 0.000 2.423 113 S HA -0.182 4.288 4.470 0.000 0.000 0.231 113 S C 1.865 176.482 174.600 0.028 0.000 1.014 113 S CA 0.608 58.823 58.200 0.025 0.000 0.965 113 S CB -0.638 62.572 63.200 0.017 0.000 0.785 113 S HN 0.794 nan 8.310 nan 0.000 0.495 114 Q N 0.554 120.369 119.800 0.025 0.000 2.061 114 Q HA -0.072 4.268 4.340 0.000 0.000 0.204 114 Q C 2.334 178.354 176.000 0.034 0.000 0.984 114 Q CA 1.840 57.657 55.803 0.024 0.000 0.846 114 Q CB -0.473 28.277 28.738 0.019 0.000 0.902 114 Q HN 0.533 nan 8.270 nan 0.000 0.421 115 V N 0.833 120.780 119.914 0.055 0.000 2.548 115 V HA -0.220 3.900 4.120 0.000 0.000 0.249 115 V C 2.115 178.273 176.094 0.106 0.000 1.055 115 V CA 1.737 64.090 62.300 0.088 0.000 1.065 115 V CB -0.462 31.447 31.823 0.143 0.000 0.681 115 V HN 0.392 nan 8.190 nan 0.000 0.462 116 E N -0.009 120.248 120.200 0.096 0.000 2.085 116 E HA -0.280 4.070 4.350 0.000 0.000 0.194 116 E C 1.914 178.548 176.600 0.057 0.000 0.994 116 E CA 1.552 58.006 56.400 0.090 0.000 0.801 116 E CB -0.076 29.664 29.700 0.066 0.000 0.743 116 E HN 0.553 nan 8.360 nan 0.000 0.453 117 D N 0.190 120.612 120.400 0.037 0.000 2.144 117 D HA -0.138 4.503 4.640 0.000 0.000 0.200 117 D C 1.993 178.296 176.300 0.006 0.000 0.978 117 D CA 0.495 54.507 54.000 0.019 0.000 0.833 117 D CB 0.015 40.823 40.800 0.013 0.000 0.961 117 D HN 0.192 nan 8.370 nan 0.000 0.470 118 L N 0.384 121.608 121.223 0.002 0.000 2.056 118 L HA -0.102 4.238 4.340 0.000 0.000 0.207 118 L C 2.172 179.013 176.870 -0.048 0.000 1.078 118 L CA 1.320 56.145 54.840 -0.025 0.000 0.749 118 L CB -0.376 41.664 42.059 -0.032 0.000 0.901 118 L HN -0.153 nan 8.230 nan 0.000 0.433 119 V N -1.704 118.189 119.914 -0.034 0.000 2.446 119 V HA -0.115 4.005 4.120 0.000 0.000 0.244 119 V C 2.274 178.357 176.094 -0.018 0.000 1.039 119 V CA 1.297 63.559 62.300 -0.063 0.000 1.045 119 V CB 0.168 31.972 31.823 -0.032 0.000 0.681 119 V HN 0.271 nan 8.190 nan 0.000 0.459 120 V N 0.263 120.188 119.914 0.018 0.000 2.649 120 V HA 0.029 4.150 4.120 0.000 0.000 0.248 120 V C 1.412 177.507 176.094 0.003 0.000 1.054 120 V CA 1.410 63.723 62.300 0.022 0.000 1.073 120 V CB -0.419 31.428 31.823 0.040 0.000 0.699 120 V HN 0.566 nan 8.190 nan 0.000 0.463 121 N N -0.504 118.194 118.700 -0.004 0.000 2.160 121 N HA 0.301 5.041 4.740 0.000 0.000 0.226 121 N C 0.561 176.060 175.510 -0.019 0.000 1.256 121 N CA -0.032 53.012 53.050 -0.010 0.000 0.890 121 N CB 1.358 39.843 38.487 -0.003 0.000 1.116 121 N HN 0.261 nan 8.380 nan 0.000 0.517 122 L N 0.340 121.545 121.223 -0.029 0.000 3.976 122 L HA -0.201 4.140 4.340 0.000 0.000 0.418 122 L C -0.449 176.404 176.870 -0.028 0.000 1.177 122 L CA 0.285 55.103 54.840 -0.037 0.000 0.968 122 L CB -2.079 39.955 42.059 -0.042 0.000 1.933 122 L HN -0.098 nan 8.230 nan 0.000 0.976 123 V N 0.619 120.521 119.914 -0.020 0.000 2.470 123 V HA 0.207 4.328 4.120 0.000 0.000 0.276 123 V C -1.349 174.736 176.094 -0.016 0.000 1.040 123 V CA -1.032 61.260 62.300 -0.015 0.000 1.008 123 V CB 0.821 32.639 31.823 -0.007 0.000 0.990 123 V HN 0.003 nan 8.190 nan 0.000 0.477 124 P HA 0.052 nan 4.420 nan 0.000 0.266 124 P C -0.051 177.243 177.300 -0.010 0.000 1.193 124 P CA 0.067 63.157 63.100 -0.016 0.000 0.770 124 P CB 0.402 32.093 31.700 -0.014 0.000 0.836 125 L N 1.600 122.817 121.223 -0.010 0.000 2.473 125 L HA 0.462 4.803 4.340 0.000 0.000 0.268 125 L C 1.085 177.954 176.870 -0.002 0.000 1.215 125 L CA 0.339 55.177 54.840 -0.003 0.000 0.823 125 L CB -0.518 41.540 42.059 -0.002 0.000 1.099 125 L HN 0.692 nan 8.230 nan 0.000 0.483 126 G N 1.520 110.320 108.800 0.001 0.000 3.355 126 G HA2 -0.067 3.893 3.960 0.000 0.000 0.686 126 G HA3 -0.067 3.893 3.960 0.000 0.000 0.686 126 G C -0.972 173.928 174.900 0.001 0.000 1.097 126 G CA -0.932 44.168 45.100 0.001 0.000 0.881 126 G HN 0.443 nan 8.290 nan 0.000 0.550 127 R N 0.000 120.501 120.500 0.002 0.000 2.786 127 R HA 0.000 4.340 4.340 0.000 0.000 0.208 127 R CA 0.000 56.101 56.100 0.001 0.000 0.921 127 R CB 0.000 30.302 30.300 0.003 0.000 0.687 127 R HN 0.000 nan 8.270 nan 0.000 0.535