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 1k46_1_A DATA FIRST_RESID 2 DATA SEQUENCE NLSLSDLHRQ VSRLVQQESG DCTGKLRGNV AANKETTFQG LTIASGARES DATA SEQUENCE EKVFAQTVLS HVANVVLTQE DTAKLLQSTV KHNLNNYDLR SVGNGNSVLV DATA SEQUENCE SLRSDQMTLQ DAKVLLEAAL RQES 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 2 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.538 175.510 0.047 0.000 1.280 2 N CA 0.000 53.074 53.050 0.039 0.000 0.885 2 N CB 0.000 38.501 38.487 0.024 0.000 1.341 3 L N -0.637 120.610 121.223 0.040 0.000 2.461 3 L HA 0.692 5.032 4.340 0.000 0.000 0.242 3 L C 0.149 177.042 176.870 0.039 0.000 1.143 3 L CA -0.849 54.017 54.840 0.044 0.000 0.984 3 L CB 0.469 42.553 42.059 0.041 0.000 1.573 3 L HN 0.826 nan 8.230 nan 0.000 0.404 4 S N 0.174 115.897 115.700 0.039 0.000 2.572 4 S HA 0.166 4.636 4.470 0.000 0.000 0.279 4 S C 1.018 175.640 174.600 0.038 0.000 1.341 4 S CA -0.229 57.992 58.200 0.035 0.000 1.043 4 S CB 0.461 63.681 63.200 0.033 0.000 0.887 4 S HN 0.608 nan 8.310 nan 0.000 0.516 5 L N 3.367 124.609 121.223 0.032 0.000 1.997 5 L HA -0.152 4.188 4.340 0.000 0.000 0.216 5 L C 2.701 179.608 176.870 0.063 0.000 1.074 5 L CA 2.813 57.675 54.840 0.037 0.000 0.763 5 L CB -1.648 40.421 42.059 0.017 0.000 0.890 5 L HN 1.053 nan 8.230 nan 0.000 0.434 6 S N -1.676 114.055 115.700 0.052 0.000 2.368 6 S HA -0.207 4.263 4.470 0.000 0.000 0.225 6 S C 1.782 176.444 174.600 0.103 0.000 1.030 6 S CA 1.330 59.576 58.200 0.076 0.000 0.999 6 S CB -0.890 62.338 63.200 0.046 0.000 0.844 6 S HN 0.597 nan 8.310 nan 0.000 0.459 7 D N 1.160 121.600 120.400 0.067 0.000 2.149 7 D HA 0.016 4.656 4.640 0.000 0.000 0.201 7 D C 1.959 178.287 176.300 0.047 0.000 0.972 7 D CA 0.849 54.880 54.000 0.051 0.000 0.835 7 D CB -0.315 40.508 40.800 0.037 0.000 0.966 7 D HN 0.339 nan 8.370 nan 0.000 0.476 8 L N 1.325 122.581 121.223 0.056 0.000 2.012 8 L HA -0.187 4.153 4.340 0.000 0.000 0.210 8 L C 2.327 179.227 176.870 0.049 0.000 1.073 8 L CA 1.834 56.702 54.840 0.046 0.000 0.748 8 L CB -0.926 41.163 42.059 0.051 0.000 0.891 8 L HN 0.154 nan 8.230 nan 0.000 0.431 9 H N -0.160 118.914 119.070 0.006 0.000 2.387 9 H HA -0.213 4.343 4.556 0.000 0.000 0.299 9 H C 2.369 177.700 175.328 0.005 0.000 1.090 9 H CA 1.929 57.980 56.048 0.005 0.000 1.332 9 H CB 0.105 29.869 29.762 0.004 0.000 1.386 9 H HN 0.389 nan 8.280 nan 0.000 0.516 10 R N 0.432 120.887 120.500 -0.076 0.000 2.075 10 R HA -0.107 4.234 4.340 0.000 0.000 0.232 10 R C 2.580 178.806 176.300 -0.122 0.000 1.126 10 R CA 1.593 57.626 56.100 -0.111 0.000 0.963 10 R CB 0.034 30.340 30.300 0.010 0.000 0.858 10 R HN 0.476 nan 8.270 nan 0.000 0.435 11 Q N -0.359 119.400 119.800 -0.069 0.000 2.124 11 Q HA -0.115 4.225 4.340 0.000 0.000 0.202 11 Q C 2.144 178.100 176.000 -0.074 0.000 0.977 11 Q CA 1.628 57.400 55.803 -0.052 0.000 0.850 11 Q CB 0.135 28.860 28.738 -0.022 0.000 0.901 11 Q HN 0.233 nan 8.270 nan 0.000 0.429 12 V N 0.260 120.115 119.914 -0.099 0.000 2.453 12 V HA -0.194 3.926 4.120 0.000 0.000 0.247 12 V C 2.155 178.167 176.094 -0.137 0.000 1.048 12 V CA 1.664 63.907 62.300 -0.096 0.000 1.049 12 V CB -0.304 31.477 31.823 -0.071 0.000 0.672 12 V HN 0.262 nan 8.190 nan 0.000 0.457 13 S N -0.571 114.974 115.700 -0.257 0.000 2.368 13 S HA -0.208 4.262 4.470 0.000 0.000 0.225 13 S C 2.108 176.634 174.600 -0.124 0.000 1.030 13 S CA 1.554 59.614 58.200 -0.235 0.000 0.999 13 S CB -0.339 62.626 63.200 -0.390 0.000 0.844 13 S HN 0.488 nan 8.310 nan 0.000 0.459 14 R N 0.768 121.201 120.500 -0.111 0.000 2.083 14 R HA -0.058 4.282 4.340 0.000 0.000 0.237 14 R C 2.126 178.399 176.300 -0.046 0.000 1.137 14 R CA 1.275 57.336 56.100 -0.063 0.000 0.951 14 R CB -0.374 29.894 30.300 -0.052 0.000 0.851 14 R HN 0.360 nan 8.270 nan 0.000 0.434 15 L N -0.257 120.938 121.223 -0.047 0.000 2.056 15 L HA -0.152 4.188 4.340 0.000 0.000 0.207 15 L C 2.394 179.247 176.870 -0.028 0.000 1.078 15 L CA 0.815 55.636 54.840 -0.032 0.000 0.749 15 L CB -0.354 41.688 42.059 -0.028 0.000 0.901 15 L HN 0.074 nan 8.230 nan 0.000 0.433 16 V N -0.290 119.602 119.914 -0.036 0.000 2.343 16 V HA -0.324 3.796 4.120 0.000 0.000 0.247 16 V C 2.454 178.535 176.094 -0.021 0.000 1.051 16 V CA 1.788 64.072 62.300 -0.026 0.000 1.036 16 V CB -0.599 31.206 31.823 -0.030 0.000 0.654 16 V HN 0.509 nan 8.190 nan 0.000 0.451 17 Q N -0.500 119.284 119.800 -0.026 0.000 2.170 17 Q HA -0.241 4.099 4.340 0.000 0.000 0.203 17 Q C 2.082 178.073 176.000 -0.014 0.000 0.976 17 Q CA 1.396 57.187 55.803 -0.019 0.000 0.858 17 Q CB -0.179 28.546 28.738 -0.022 0.000 0.907 17 Q HN 0.673 nan 8.270 nan 0.000 0.433 18 Q N 0.228 120.018 119.800 -0.016 0.000 2.466 18 Q HA -0.054 4.286 4.340 0.000 0.000 0.210 18 Q C -0.627 175.368 176.000 -0.009 0.000 0.961 18 Q CA 0.182 55.978 55.803 -0.012 0.000 0.953 18 Q CB 0.363 29.093 28.738 -0.013 0.000 1.011 18 Q HN 0.295 nan 8.270 nan 0.000 0.516 19 E N -1.471 118.724 120.200 -0.009 0.000 2.957 19 E HA -0.163 4.187 4.350 0.000 0.000 0.287 19 E C -0.396 176.200 176.600 -0.006 0.000 0.976 19 E CA 0.389 56.785 56.400 -0.007 0.000 0.907 19 E CB -1.788 27.909 29.700 -0.005 0.000 1.456 19 E HN 0.103 nan 8.360 nan 0.000 0.421 20 S N -0.715 114.980 115.700 -0.008 0.000 2.588 20 S HA 0.224 4.695 4.470 0.000 0.000 0.245 20 S C 1.596 176.191 174.600 -0.007 0.000 1.021 20 S CA 0.129 58.325 58.200 -0.007 0.000 1.006 20 S CB 0.911 64.106 63.200 -0.008 0.000 0.830 20 S HN 0.517 nan 8.310 nan 0.000 0.468 21 G N 2.195 110.991 108.800 -0.007 0.000 2.442 21 G HA2 -0.199 3.761 3.960 0.000 0.000 0.219 21 G HA3 -0.199 3.761 3.960 0.000 0.000 0.219 21 G C 0.987 175.885 174.900 -0.003 0.000 1.141 21 G CA 0.762 45.859 45.100 -0.006 0.000 0.763 21 G HN 0.418 nan 8.290 nan 0.000 0.554 22 D N -0.284 120.115 120.400 -0.002 0.000 2.347 22 D HA 0.021 4.661 4.640 0.000 0.000 0.215 22 D C 1.009 177.309 176.300 -0.001 0.000 0.976 22 D CA 0.206 54.205 54.000 -0.001 0.000 0.884 22 D CB -0.021 40.779 40.800 -0.000 0.000 0.915 22 D HN 0.183 nan 8.370 nan 0.000 0.526 23 C N 1.544 120.843 119.300 -0.002 0.000 2.604 23 C HA 0.315 4.775 4.460 0.000 0.000 0.396 23 C C 1.270 176.260 174.990 -0.001 0.000 1.282 23 C CA -0.855 58.162 59.018 -0.001 0.000 2.292 23 C CB 0.654 28.392 27.740 -0.002 0.000 2.633 23 C HN 0.301 nan 8.230 nan 0.000 0.620 24 T N 0.447 115.001 114.554 0.001 0.000 2.904 24 T HA 0.538 4.888 4.350 0.000 0.000 0.290 24 T C 0.319 175.019 174.700 0.001 0.000 1.018 24 T CA -0.250 61.851 62.100 0.002 0.000 1.075 24 T CB 1.042 69.912 68.868 0.003 0.000 0.986 24 T HN 0.982 nan 8.240 nan 0.000 0.523 25 G N 1.333 110.135 108.800 0.002 0.000 2.448 25 G HA2 0.562 4.522 3.960 0.000 0.000 0.285 25 G HA3 0.562 4.522 3.960 0.000 0.000 0.285 25 G C -0.753 174.150 174.900 0.005 0.000 1.176 25 G CA -0.967 44.135 45.100 0.002 0.000 0.852 25 G HN 0.767 nan 8.290 nan 0.000 0.530 26 K N 1.274 121.677 120.400 0.005 0.000 2.397 26 K HA 0.467 4.787 4.320 0.000 0.000 0.253 26 K C -1.411 175.195 176.600 0.011 0.000 0.932 26 K CA -0.677 55.615 56.287 0.008 0.000 0.795 26 K CB 2.832 35.337 32.500 0.007 0.000 1.159 26 K HN 0.292 nan 8.250 nan 0.000 0.424 27 L N 2.948 124.180 121.223 0.015 0.000 2.410 27 L HA 0.561 4.902 4.340 0.000 0.000 0.270 27 L C -1.379 175.506 176.870 0.024 0.000 0.983 27 L CA -0.784 54.067 54.840 0.019 0.000 0.822 27 L CB 1.917 43.989 42.059 0.022 0.000 1.285 27 L HN 0.627 nan 8.230 nan 0.000 0.409 28 R N 2.841 123.355 120.500 0.024 0.000 2.651 28 R HA 0.825 5.165 4.340 0.000 0.000 0.278 28 R C -1.275 175.043 176.300 0.030 0.000 1.010 28 R CA -0.247 55.869 56.100 0.027 0.000 0.896 28 R CB 2.253 32.565 30.300 0.020 0.000 1.211 28 R HN 0.691 nan 8.270 nan 0.000 0.456 29 G N 1.734 110.557 108.800 0.037 0.000 2.672 29 G HA2 0.404 4.364 3.960 0.000 0.000 0.292 29 G HA3 0.404 4.364 3.960 0.000 0.000 0.292 29 G C -1.604 173.321 174.900 0.041 0.000 1.375 29 G CA -0.596 44.529 45.100 0.042 0.000 0.890 29 G HN 0.468 nan 8.290 nan 0.000 0.476 30 N N -0.021 118.701 118.700 0.036 0.000 2.399 30 N HA 0.418 5.158 4.740 0.000 0.000 0.280 30 N C -0.278 175.247 175.510 0.026 0.000 1.008 30 N CA -0.338 52.729 53.050 0.027 0.000 0.894 30 N CB 2.313 40.807 38.487 0.013 0.000 1.273 30 N HN 0.229 nan 8.380 nan 0.000 0.486 31 V N 1.692 121.623 119.914 0.029 0.000 2.572 31 V HA 0.487 4.607 4.120 0.000 0.000 0.291 31 V C 0.539 176.595 176.094 -0.064 0.000 1.039 31 V CA -0.258 62.039 62.300 -0.004 0.000 1.055 31 V CB 0.653 32.495 31.823 0.031 0.000 0.969 31 V HN 0.742 nan 8.190 nan 0.000 0.482 32 A N 4.435 127.186 122.820 -0.116 0.000 2.374 32 A HA 0.914 5.234 4.320 0.000 0.000 0.317 32 A C -0.047 177.435 177.584 -0.170 0.000 1.094 32 A CA -0.383 51.590 52.037 -0.107 0.000 0.765 32 A CB 1.548 20.508 19.000 -0.068 0.000 1.268 32 A HN 1.206 nan 8.150 nan 0.000 0.438 33 A N 1.302 124.044 122.820 -0.130 0.000 2.327 33 A HA 0.547 4.867 4.320 0.000 0.000 0.283 33 A C 0.088 177.612 177.584 -0.100 0.000 1.127 33 A CA -0.484 51.470 52.037 -0.138 0.000 0.810 33 A CB -0.000 18.945 19.000 -0.091 0.000 1.066 33 A HN 0.885 nan 8.150 nan 0.000 0.492 34 N N 1.047 119.689 118.700 -0.097 0.000 2.469 34 N HA 0.185 4.925 4.740 0.000 0.000 0.239 34 N C 0.110 175.602 175.510 -0.030 0.000 1.053 34 N CA 0.070 53.087 53.050 -0.056 0.000 0.937 34 N CB 0.460 38.920 38.487 -0.045 0.000 1.163 34 N HN 0.559 nan 8.380 nan 0.000 0.509 35 K N 1.939 122.325 120.400 -0.024 0.000 2.372 35 K HA 0.068 4.388 4.320 0.000 0.000 0.200 35 K C 0.814 177.410 176.600 -0.006 0.000 1.022 35 K CA -0.015 56.266 56.287 -0.012 0.000 1.125 35 K CB 0.705 33.198 32.500 -0.013 0.000 0.855 35 K HN 0.613 nan 8.250 nan 0.000 0.524 36 E N 1.078 121.274 120.200 -0.007 0.000 2.045 36 E HA -0.044 4.306 4.350 0.000 0.000 0.190 36 E C 0.380 176.980 176.600 -0.000 0.000 0.968 36 E CA 0.917 57.314 56.400 -0.004 0.000 0.813 36 E CB 0.472 30.169 29.700 -0.006 0.000 0.780 36 E HN 0.173 nan 8.360 nan 0.000 0.455 37 T N -0.727 113.827 114.554 0.001 0.000 2.950 37 T HA 0.452 4.802 4.350 0.000 0.000 0.288 37 T C 0.181 174.890 174.700 0.015 0.000 1.035 37 T CA -0.522 61.580 62.100 0.004 0.000 1.028 37 T CB 1.639 70.507 68.868 -0.001 0.000 1.109 37 T HN 0.158 nan 8.240 nan 0.000 0.514 38 T N -0.831 113.732 114.554 0.015 0.000 2.936 38 T HA 0.585 4.935 4.350 0.000 0.000 0.282 38 T C -0.440 174.286 174.700 0.043 0.000 1.003 38 T CA -0.925 61.199 62.100 0.039 0.000 1.005 38 T CB 0.745 69.634 68.868 0.036 0.000 1.097 38 T HN 0.599 nan 8.240 nan 0.000 0.532 39 F N 1.781 121.676 119.950 -0.091 0.000 2.471 39 F HA 0.325 4.852 4.527 -0.000 0.000 0.365 39 F C 0.831 176.548 175.800 -0.137 0.000 1.095 39 F CA -0.589 57.319 58.000 -0.154 0.000 1.174 39 F CB 0.205 39.017 39.000 -0.313 0.000 1.105 39 F HN 0.656 nan 8.300 nan 0.000 0.535 40 Q N 4.646 123.992 119.800 -0.757 0.000 2.084 40 Q HA 0.223 4.563 4.340 0.000 0.000 0.230 40 Q C 0.940 176.529 176.000 -0.686 0.000 0.806 40 Q CA 0.160 55.563 55.803 -0.665 0.000 1.083 40 Q CB 1.079 29.642 28.738 -0.292 0.000 1.208 40 Q HN 1.083 nan 8.270 nan 0.000 0.462 41 G N 1.786 109.974 108.800 -1.019 0.000 2.273 41 G HA2 -0.280 3.680 3.960 0.000 0.000 0.280 41 G HA3 -0.280 3.680 3.960 0.000 0.000 0.280 41 G C 0.051 174.825 174.900 -0.209 0.000 1.047 41 G CA 0.228 45.053 45.100 -0.458 0.000 0.869 41 G HN 0.284 nan 8.290 nan 0.000 0.502 42 L N 0.147 121.271 121.223 -0.165 0.000 2.439 42 L HA 0.675 5.015 4.340 0.000 0.000 0.261 42 L C 1.318 178.168 176.870 -0.034 0.000 1.153 42 L CA -0.088 54.701 54.840 -0.085 0.000 0.808 42 L CB 0.984 43.002 42.059 -0.068 0.000 1.126 42 L HN 0.428 nan 8.230 nan 0.000 0.460 43 T N -3.044 111.495 114.554 -0.025 0.000 2.927 43 T HA 0.405 4.755 4.350 0.000 0.000 0.286 43 T C 1.278 175.976 174.700 -0.004 0.000 1.040 43 T CA -0.892 61.203 62.100 -0.008 0.000 1.010 43 T CB 1.431 70.292 68.868 -0.011 0.000 1.177 43 T HN 0.278 nan 8.240 nan 0.000 0.546 44 I N 0.819 121.391 120.570 0.004 0.000 2.208 44 I HA -0.156 4.014 4.170 0.000 0.000 0.245 44 I C 2.998 179.114 176.117 -0.001 0.000 1.097 44 I CA 2.018 63.321 61.300 0.005 0.000 1.363 44 I CB -1.907 36.098 38.000 0.008 0.000 1.051 44 I HN 0.897 nan 8.210 nan 0.000 0.413 45 A N 0.622 123.440 122.820 -0.005 0.000 2.070 45 A HA -0.139 4.181 4.320 0.000 0.000 0.220 45 A C 2.076 179.653 177.584 -0.012 0.000 1.159 45 A CA 1.809 53.841 52.037 -0.007 0.000 0.656 45 A CB -0.569 18.425 19.000 -0.008 0.000 0.800 45 A HN 0.572 nan 8.150 nan 0.000 0.453 46 S N -2.933 112.757 115.700 -0.016 0.000 2.601 46 S HA 0.483 4.953 4.470 0.000 0.000 0.244 46 S C 1.018 175.603 174.600 -0.024 0.000 1.001 46 S CA 0.740 58.926 58.200 -0.023 0.000 0.984 46 S CB 0.054 63.234 63.200 -0.034 0.000 0.842 46 S HN 1.765 nan 8.310 nan 0.000 0.474 47 G N 0.486 109.276 108.800 -0.015 0.000 2.201 47 G HA2 -0.031 3.929 3.960 0.000 0.000 0.212 47 G HA3 -0.031 3.929 3.960 0.000 0.000 0.212 47 G C 0.291 175.187 174.900 -0.007 0.000 0.994 47 G CA -0.339 44.753 45.100 -0.013 0.000 0.644 47 G HN 1.218 nan 8.290 nan 0.000 0.508 48 A N 0.424 123.243 122.820 -0.003 0.000 2.462 48 A HA 0.716 5.036 4.320 0.000 0.000 0.243 48 A C 0.764 178.358 177.584 0.018 0.000 1.076 48 A CA 0.333 52.377 52.037 0.012 0.000 0.773 48 A CB 0.289 19.302 19.000 0.022 0.000 1.010 48 A HN 0.456 nan 8.150 nan 0.000 0.493 49 R N 1.018 121.532 120.500 0.023 0.000 2.615 49 R HA 0.233 4.573 4.340 0.000 0.000 0.270 49 R C 1.236 177.556 176.300 0.033 0.000 1.081 49 R CA -0.456 55.658 56.100 0.023 0.000 1.154 49 R CB 0.227 30.539 30.300 0.020 0.000 1.063 49 R HN 0.791 nan 8.270 nan 0.000 0.519 50 E N 0.594 120.812 120.200 0.030 0.000 2.085 50 E HA -0.178 4.172 4.350 0.000 0.000 0.194 50 E C 1.572 178.202 176.600 0.051 0.000 0.994 50 E CA 2.068 58.490 56.400 0.036 0.000 0.801 50 E CB -0.117 29.601 29.700 0.030 0.000 0.743 50 E HN 0.675 nan 8.360 nan 0.000 0.453 51 S N 0.385 116.115 115.700 0.050 0.000 2.423 51 S HA -0.118 4.353 4.470 0.000 0.000 0.231 51 S C 1.771 176.432 174.600 0.101 0.000 1.014 51 S CA 0.938 59.177 58.200 0.066 0.000 0.965 51 S CB -0.152 63.073 63.200 0.041 0.000 0.785 51 S HN 0.239 nan 8.310 nan 0.000 0.495 52 E N 1.319 121.572 120.200 0.088 0.000 2.072 52 E HA -0.075 4.275 4.350 0.000 0.000 0.190 52 E C 2.140 178.838 176.600 0.163 0.000 0.982 52 E CA 0.925 57.401 56.400 0.126 0.000 0.803 52 E CB -0.133 29.621 29.700 0.090 0.000 0.755 52 E HN 0.626 nan 8.360 nan 0.000 0.453 53 K N 0.991 121.455 120.400 0.107 0.000 2.057 53 K HA -0.121 4.199 4.320 0.000 0.000 0.206 53 K C 2.102 178.755 176.600 0.089 0.000 1.050 53 K CA 0.903 57.242 56.287 0.086 0.000 0.935 53 K CB 0.071 32.604 32.500 0.055 0.000 0.715 53 K HN -0.054 nan 8.250 nan 0.000 0.439 54 V N 1.293 121.266 119.914 0.099 0.000 2.295 54 V HA -0.243 3.877 4.120 0.000 0.000 0.246 54 V C 2.073 178.239 176.094 0.121 0.000 1.049 54 V CA 1.935 64.291 62.300 0.093 0.000 1.024 54 V CB -0.611 31.268 31.823 0.094 0.000 0.648 54 V HN 0.339 nan 8.190 nan 0.000 0.447 55 F N 1.490 121.460 119.950 0.033 0.000 2.046 55 F HA -0.201 4.326 4.527 0.000 0.000 0.297 55 F C 2.322 178.149 175.800 0.045 0.000 1.123 55 F CA 1.708 59.730 58.000 0.037 0.000 1.199 55 F CB -0.835 38.181 39.000 0.026 0.000 0.972 55 F HN 0.077 nan 8.300 nan 0.000 0.474 56 A N 0.074 122.908 122.820 0.023 0.000 1.873 56 A HA -0.253 4.067 4.320 0.000 0.000 0.218 56 A C 2.144 179.674 177.584 -0.089 0.000 1.193 56 A CA 1.911 53.910 52.037 -0.063 0.000 0.629 56 A CB -0.943 18.097 19.000 0.067 0.000 0.826 56 A HN 0.553 nan 8.150 nan 0.000 0.447 57 Q N -0.683 119.097 119.800 -0.032 0.000 2.167 57 Q HA -0.107 4.233 4.340 0.000 0.000 0.202 57 Q C 2.213 178.184 176.000 -0.048 0.000 0.970 57 Q CA 1.859 57.646 55.803 -0.027 0.000 0.855 57 Q CB -0.932 27.804 28.738 -0.003 0.000 0.911 57 Q HN 0.702 nan 8.270 nan 0.000 0.438 58 T N 0.842 115.358 114.554 -0.064 0.000 2.708 58 T HA -0.090 4.260 4.350 0.000 0.000 0.266 58 T C 2.084 176.789 174.700 0.007 0.000 1.037 58 T CA 1.365 63.448 62.100 -0.029 0.000 1.146 58 T CB -0.199 68.663 68.868 -0.009 0.000 0.865 58 T HN 0.044 nan 8.240 nan 0.000 0.435 59 V N 1.701 121.522 119.914 -0.156 0.000 2.343 59 V HA -0.120 4.000 4.120 0.000 0.000 0.247 59 V C 2.421 178.499 176.094 -0.027 0.000 1.051 59 V CA 1.330 63.551 62.300 -0.132 0.000 1.036 59 V CB -0.754 30.876 31.823 -0.322 0.000 0.654 59 V HN 0.327 nan 8.190 nan 0.000 0.451 60 L N 0.371 121.570 121.223 -0.040 0.000 2.013 60 L HA -0.175 4.165 4.340 0.000 0.000 0.212 60 L C 2.504 179.365 176.870 -0.016 0.000 1.073 60 L CA 2.341 57.178 54.840 -0.006 0.000 0.753 60 L CB -0.865 41.195 42.059 0.001 0.000 0.890 60 L HN 0.295 nan 8.230 nan 0.000 0.432 61 S N -1.178 114.493 115.700 -0.048 0.000 2.368 61 S HA -0.200 4.270 4.470 0.000 0.000 0.225 61 S C 1.872 176.395 174.600 -0.128 0.000 1.030 61 S CA 1.211 59.348 58.200 -0.104 0.000 0.999 61 S CB -0.649 62.450 63.200 -0.170 0.000 0.844 61 S HN 0.603 nan 8.310 nan 0.000 0.459 62 H N 0.532 119.573 119.070 -0.049 0.000 2.489 62 H HA 0.002 4.558 4.556 -0.000 0.000 0.293 62 H C 1.714 177.018 175.328 -0.039 0.000 1.066 62 H CA 1.512 57.534 56.048 -0.044 0.000 1.305 62 H CB -0.103 29.625 29.762 -0.057 0.000 1.386 62 H HN 0.410 nan 8.280 nan 0.000 0.551 63 V N -1.725 118.223 119.914 0.058 0.000 3.177 63 V HA 0.553 4.673 4.120 0.000 0.000 0.342 63 V C 0.929 177.025 176.094 0.004 0.000 1.379 63 V CA -0.252 62.061 62.300 0.022 0.000 1.191 63 V CB -0.403 31.422 31.823 0.003 0.000 1.167 63 V HN 0.201 nan 8.190 nan 0.000 0.471 64 A N 1.895 124.712 122.820 -0.006 0.000 2.491 64 A HA 0.427 4.747 4.320 0.000 0.000 0.261 64 A C 1.207 178.786 177.584 -0.008 0.000 1.101 64 A CA 0.630 52.660 52.037 -0.012 0.000 0.772 64 A CB -0.499 18.486 19.000 -0.025 0.000 1.043 64 A HN 0.783 nan 8.150 nan 0.000 0.501 65 N N -0.019 118.678 118.700 -0.006 0.000 2.936 65 N HA -0.152 4.588 4.740 0.000 0.000 0.236 65 N C -0.113 175.394 175.510 -0.005 0.000 0.930 65 N CA 1.190 54.237 53.050 -0.005 0.000 0.966 65 N CB -1.638 36.845 38.487 -0.006 0.000 1.090 65 N HN 0.484 nan 8.380 nan 0.000 0.592 66 V N 2.180 122.091 119.914 -0.005 0.000 2.521 66 V HA 0.116 4.236 4.120 0.000 0.000 0.286 66 V C 1.115 177.202 176.094 -0.012 0.000 1.034 66 V CA -0.335 61.962 62.300 -0.006 0.000 1.045 66 V CB 1.462 33.283 31.823 -0.004 0.000 0.974 66 V HN -0.002 nan 8.190 nan 0.000 0.480 67 V N 7.466 127.372 119.914 -0.012 0.000 2.529 67 V HA 0.116 4.236 4.120 0.000 0.000 0.292 67 V C 0.260 176.341 176.094 -0.022 0.000 1.028 67 V CA 0.083 62.374 62.300 -0.015 0.000 1.074 67 V CB 0.541 32.357 31.823 -0.012 0.000 0.958 67 V HN 0.562 nan 8.190 nan 0.000 0.481 68 L N 5.924 127.130 121.223 -0.027 0.000 2.272 68 L HA 0.427 4.767 4.340 0.000 0.000 0.289 68 L C 0.862 177.713 176.870 -0.031 0.000 1.032 68 L CA -0.408 54.409 54.840 -0.038 0.000 0.810 68 L CB 1.732 43.758 42.059 -0.055 0.000 1.205 68 L HN 0.811 nan 8.230 nan 0.000 0.422 69 T N -1.188 113.348 114.554 -0.030 0.000 2.754 69 T HA 0.075 4.425 4.350 0.000 0.000 0.286 69 T C 1.021 175.706 174.700 -0.025 0.000 0.997 69 T CA -0.501 61.585 62.100 -0.023 0.000 0.982 69 T CB 0.783 69.639 68.868 -0.021 0.000 1.027 69 T HN 0.726 nan 8.240 nan 0.000 0.529 70 Q N 0.198 119.986 119.800 -0.019 0.000 2.297 70 Q HA -0.105 4.235 4.340 0.000 0.000 0.204 70 Q C 1.508 177.496 176.000 -0.020 0.000 0.962 70 Q CA 0.941 56.734 55.803 -0.017 0.000 0.879 70 Q CB -0.158 28.573 28.738 -0.011 0.000 0.947 70 Q HN 0.789 nan 8.270 nan 0.000 0.462 71 E N 2.026 122.213 120.200 -0.021 0.000 2.076 71 E HA -0.142 4.208 4.350 0.000 0.000 0.190 71 E C 1.376 177.958 176.600 -0.031 0.000 0.979 71 E CA 0.940 57.327 56.400 -0.022 0.000 0.807 71 E CB -0.269 29.419 29.700 -0.019 0.000 0.761 71 E HN 0.434 nan 8.360 nan 0.000 0.454 72 D N 1.328 121.705 120.400 -0.038 0.000 2.078 72 D HA -0.102 4.538 4.640 0.000 0.000 0.193 72 D C 1.983 178.241 176.300 -0.070 0.000 0.990 72 D CA 1.873 55.839 54.000 -0.056 0.000 0.827 72 D CB -0.668 40.094 40.800 -0.063 0.000 0.975 72 D HN 0.135 nan 8.370 nan 0.000 0.451 73 T N 1.253 115.769 114.554 -0.062 0.000 2.699 73 T HA -0.181 4.169 4.350 0.000 0.000 0.268 73 T C 2.021 176.696 174.700 -0.042 0.000 1.036 73 T CA 1.728 63.791 62.100 -0.061 0.000 1.147 73 T CB -0.368 68.477 68.868 -0.037 0.000 0.862 73 T HN 0.236 nan 8.240 nan 0.000 0.446 74 A N 1.765 124.567 122.820 -0.029 0.000 1.883 74 A HA -0.177 4.143 4.320 0.000 0.000 0.217 74 A C 2.265 179.838 177.584 -0.018 0.000 1.186 74 A CA 1.825 53.852 52.037 -0.017 0.000 0.624 74 A CB -0.483 18.508 19.000 -0.014 0.000 0.822 74 A HN 0.506 nan 8.150 nan 0.000 0.444 75 K N -0.352 120.031 120.400 -0.029 0.000 2.057 75 K HA -0.048 4.272 4.320 0.000 0.000 0.207 75 K C 1.885 178.470 176.600 -0.024 0.000 1.049 75 K CA 1.420 57.691 56.287 -0.026 0.000 0.931 75 K CB -0.421 32.059 32.500 -0.034 0.000 0.714 75 K HN 0.460 nan 8.250 nan 0.000 0.440 76 L N 0.689 121.878 121.223 -0.057 0.000 2.083 76 L HA -0.199 4.141 4.340 0.000 0.000 0.209 76 L C 2.436 179.330 176.870 0.039 0.000 1.083 76 L CA 0.569 55.372 54.840 -0.062 0.000 0.752 76 L CB -0.420 41.498 42.059 -0.234 0.000 0.899 76 L HN 0.185 nan 8.230 nan 0.000 0.433 77 L N -0.020 121.218 121.223 0.024 0.000 2.079 77 L HA -0.261 4.079 4.340 0.000 0.000 0.210 77 L C 2.584 179.483 176.870 0.048 0.000 1.081 77 L CA 1.745 56.615 54.840 0.050 0.000 0.752 77 L CB -0.621 41.455 42.059 0.028 0.000 0.896 77 L HN 0.294 nan 8.230 nan 0.000 0.433 78 Q N -1.535 118.279 119.800 0.024 0.000 2.084 78 Q HA -0.223 4.117 4.340 0.000 0.000 0.202 78 Q C 2.366 178.367 176.000 0.003 0.000 0.978 78 Q CA 1.919 57.727 55.803 0.008 0.000 0.844 78 Q CB -0.176 28.558 28.738 -0.007 0.000 0.898 78 Q HN 0.584 nan 8.270 nan 0.000 0.426 79 S N -0.750 114.971 115.700 0.035 0.000 2.368 79 S HA -0.149 4.321 4.470 0.000 0.000 0.225 79 S C 1.865 176.558 174.600 0.156 0.000 1.030 79 S CA 1.783 60.021 58.200 0.064 0.000 0.999 79 S CB -0.457 62.845 63.200 0.170 0.000 0.844 79 S HN 0.582 nan 8.310 nan 0.000 0.459 80 T N 1.663 116.334 114.554 0.195 0.000 2.720 80 T HA -0.086 4.264 4.350 0.000 0.000 0.268 80 T C 1.814 176.602 174.700 0.146 0.000 1.037 80 T CA 1.630 63.862 62.100 0.220 0.000 1.144 80 T CB -0.482 68.499 68.868 0.189 0.000 0.864 80 T HN 0.287 nan 8.240 nan 0.000 0.444 81 V N 1.463 121.423 119.914 0.076 0.000 2.283 81 V HA -0.126 3.994 4.120 0.000 0.000 0.243 81 V C 2.480 178.578 176.094 0.006 0.000 1.039 81 V CA 1.655 63.978 62.300 0.040 0.000 1.016 81 V CB -0.572 31.263 31.823 0.018 0.000 0.650 81 V HN 0.428 nan 8.190 nan 0.000 0.449 82 K N -0.647 119.712 120.400 -0.069 0.000 2.113 82 K HA -0.241 4.079 4.320 0.000 0.000 0.208 82 K C 1.918 178.402 176.600 -0.193 0.000 1.047 82 K CA 1.839 58.017 56.287 -0.182 0.000 0.928 82 K CB -0.139 32.161 32.500 -0.334 0.000 0.716 82 K HN 0.586 nan 8.250 nan 0.000 0.446 83 H N -0.519 118.633 119.070 0.137 0.000 2.551 83 H HA 0.063 4.619 4.556 0.000 0.000 0.271 83 H C 0.103 175.491 175.328 0.100 0.000 0.984 83 H CA 0.344 56.493 56.048 0.169 0.000 1.164 83 H CB -0.104 29.887 29.762 0.382 0.000 1.437 83 H HN 0.406 nan 8.280 nan 0.000 0.550 84 N N 0.558 119.352 118.700 0.157 0.000 2.727 84 N HA -0.209 4.531 4.740 0.000 0.000 0.249 84 N C -0.946 174.622 175.510 0.097 0.000 1.048 84 N CA 0.273 53.381 53.050 0.097 0.000 0.714 84 N CB -0.807 37.716 38.487 0.060 0.000 0.959 84 N HN 0.290 nan 8.380 nan 0.000 0.544 85 L N 0.791 122.103 121.223 0.149 0.000 2.641 85 L HA 0.354 4.694 4.340 0.000 0.000 0.261 85 L C -1.250 175.715 176.870 0.158 0.000 0.926 85 L CA -0.858 54.050 54.840 0.113 0.000 0.917 85 L CB 1.361 43.446 42.059 0.043 0.000 1.361 85 L HN 0.121 nan 8.230 nan 0.000 0.417 86 N N 2.514 121.273 118.700 0.100 0.000 2.408 86 N HA 0.201 4.941 4.740 0.000 0.000 0.257 86 N C -0.018 175.503 175.510 0.018 0.000 1.064 86 N CA 0.064 53.175 53.050 0.101 0.000 0.952 86 N CB 1.055 39.594 38.487 0.087 0.000 1.093 86 N HN 0.690 nan 8.380 nan 0.000 0.490 87 N N 2.456 121.086 118.700 -0.116 0.000 2.236 87 N HA 0.120 4.860 4.740 0.000 0.000 0.196 87 N C -1.388 173.678 175.510 -0.740 0.000 1.114 87 N CA 0.122 52.910 53.050 -0.436 0.000 0.859 87 N CB 0.176 38.324 38.487 -0.566 0.000 0.982 87 N HN 0.480 nan 8.380 nan 0.000 0.493 88 Y N -0.741 119.598 120.300 0.065 0.000 2.499 88 Y HA 0.416 4.966 4.550 0.000 0.000 0.347 88 Y C -0.650 175.269 175.900 0.031 0.000 0.987 88 Y CA -1.302 56.821 58.100 0.039 0.000 1.044 88 Y CB 1.357 39.833 38.460 0.027 0.000 1.245 88 Y HN -0.122 nan 8.280 nan 0.000 0.461 89 D N 3.708 124.214 120.400 0.176 0.000 2.473 89 D HA 0.345 4.985 4.640 0.000 0.000 0.226 89 D C -0.942 175.417 176.300 0.098 0.000 1.089 89 D CA -0.040 54.022 54.000 0.103 0.000 0.883 89 D CB 1.076 41.914 40.800 0.065 0.000 1.029 89 D HN 0.412 nan 8.370 nan 0.000 0.517 90 L N 1.726 123.001 121.223 0.087 0.000 2.295 90 L HA 0.455 4.795 4.340 0.000 0.000 0.285 90 L C 0.621 177.511 176.870 0.034 0.000 1.035 90 L CA -0.693 54.178 54.840 0.053 0.000 0.806 90 L CB 1.902 43.986 42.059 0.042 0.000 1.214 90 L HN -0.007 nan 8.230 nan 0.000 0.426 91 R N 1.655 122.169 120.500 0.023 0.000 2.295 91 R HA 0.356 4.696 4.340 0.000 0.000 0.324 91 R C -0.647 175.659 176.300 0.010 0.000 0.968 91 R CA -0.441 55.668 56.100 0.016 0.000 0.837 91 R CB 1.305 31.613 30.300 0.014 0.000 1.133 91 R HN 0.637 nan 8.270 nan 0.000 0.450 92 S N 2.839 118.544 115.700 0.009 0.000 2.509 92 S HA 0.033 4.503 4.470 0.000 0.000 0.287 92 S C 0.734 175.336 174.600 0.003 0.000 1.248 92 S CA -0.422 57.782 58.200 0.005 0.000 1.089 92 S CB 1.107 64.311 63.200 0.006 0.000 0.900 92 S HN 0.509 nan 8.310 nan 0.000 0.496 93 V N 2.298 122.212 119.914 0.000 0.000 3.502 93 V HA 0.391 4.511 4.120 0.000 0.000 0.288 93 V C 0.947 177.040 176.094 -0.002 0.000 1.461 93 V CA 0.453 62.752 62.300 -0.001 0.000 1.029 93 V CB 0.236 32.058 31.823 -0.002 0.000 0.843 93 V HN 0.854 nan 8.190 nan 0.000 0.438 94 G N -0.438 108.361 108.800 -0.002 0.000 2.692 94 G HA2 0.271 4.232 3.960 0.000 0.000 0.291 94 G HA3 0.271 4.232 3.960 0.000 0.000 0.291 94 G C 0.059 174.958 174.900 -0.002 0.000 1.423 94 G CA -0.189 44.910 45.100 -0.003 0.000 0.843 94 G HN -0.009 nan 8.290 nan 0.000 0.486 95 N N 0.021 118.720 118.700 -0.002 0.000 2.089 95 N HA -0.203 4.537 4.740 0.000 0.000 0.198 95 N C 1.494 177.002 175.510 -0.002 0.000 1.017 95 N CA 1.684 54.733 53.050 -0.002 0.000 0.880 95 N CB 0.193 38.679 38.487 -0.002 0.000 1.042 95 N HN 0.620 nan 8.380 nan 0.000 0.446 96 G N -0.280 108.518 108.800 -0.004 0.000 4.110 96 G HA2 0.149 4.109 3.960 0.000 0.000 0.292 96 G HA3 0.149 4.109 3.960 0.000 0.000 0.292 96 G C -0.428 174.467 174.900 -0.009 0.000 1.020 96 G CA -0.285 44.812 45.100 -0.006 0.000 0.808 96 G HN 0.066 nan 8.290 nan 0.000 0.474 97 N N 0.284 118.980 118.700 -0.008 0.000 2.269 97 N HA 0.719 5.459 4.740 0.000 0.000 0.304 97 N C -0.663 174.841 175.510 -0.010 0.000 1.072 97 N CA -0.287 52.757 53.050 -0.011 0.000 0.802 97 N CB 2.148 40.629 38.487 -0.010 0.000 1.348 97 N HN -0.004 nan 8.380 nan 0.000 0.484 98 S N -0.349 115.343 115.700 -0.014 0.000 2.740 98 S HA 0.743 5.213 4.470 0.000 0.000 0.300 98 S C -0.892 173.700 174.600 -0.013 0.000 1.147 98 S CA -0.639 57.555 58.200 -0.011 0.000 0.871 98 S CB 1.905 65.098 63.200 -0.012 0.000 1.173 98 S HN 0.198 nan 8.310 nan 0.000 0.510 99 V N 1.705 121.615 119.914 -0.007 0.000 2.686 99 V HA 0.442 4.562 4.120 0.000 0.000 0.306 99 V C -1.237 174.859 176.094 0.003 0.000 1.065 99 V CA -0.672 61.624 62.300 -0.006 0.000 0.894 99 V CB 1.810 33.632 31.823 -0.002 0.000 1.004 99 V HN 0.703 nan 8.190 nan 0.000 0.424 100 L N 5.931 127.154 121.223 0.001 0.000 2.281 100 L HA 0.442 4.782 4.340 0.000 0.000 0.285 100 L C 0.822 177.711 176.870 0.032 0.000 1.074 100 L CA 0.589 55.445 54.840 0.026 0.000 0.817 100 L CB 1.535 43.607 42.059 0.022 0.000 1.168 100 L HN 0.628 nan 8.230 nan 0.000 0.434 101 V N 1.114 121.053 119.914 0.042 0.000 3.523 101 V HA 0.506 4.626 4.120 0.000 0.000 0.255 101 V C 0.435 176.550 176.094 0.034 0.000 1.226 101 V CA 0.807 63.125 62.300 0.030 0.000 1.092 101 V CB -0.440 31.397 31.823 0.024 0.000 0.817 101 V HN 0.875 nan 8.190 nan 0.000 0.458 102 S N -0.827 114.905 115.700 0.053 0.000 2.627 102 S HA 0.650 5.120 4.470 0.000 0.000 0.268 102 S C -1.284 173.354 174.600 0.063 0.000 1.130 102 S CA -0.871 57.357 58.200 0.046 0.000 0.819 102 S CB 1.328 64.545 63.200 0.028 0.000 1.100 102 S HN 0.268 nan 8.310 nan 0.000 0.465 103 L N 0.594 121.837 121.223 0.033 0.000 2.365 103 L HA 0.636 4.976 4.340 0.000 0.000 0.267 103 L C 1.131 177.984 176.870 -0.028 0.000 1.033 103 L CA -1.011 53.824 54.840 -0.008 0.000 0.802 103 L CB 1.248 43.297 42.059 -0.018 0.000 1.267 103 L HN 0.824 nan 8.230 nan 0.000 0.457 104 R N -0.262 120.195 120.500 -0.072 0.000 2.472 104 R HA 0.183 4.523 4.340 0.000 0.000 0.279 104 R C -0.303 175.974 176.300 -0.037 0.000 0.953 104 R CA -0.001 56.072 56.100 -0.046 0.000 1.088 104 R CB 0.670 30.941 30.300 -0.049 0.000 1.197 104 R HN 0.734 nan 8.270 nan 0.000 0.536 105 S N -1.535 114.147 115.700 -0.029 0.000 2.661 105 S HA 0.214 4.684 4.470 0.000 0.000 0.268 105 S C -1.100 173.513 174.600 0.022 0.000 1.162 105 S CA -1.006 57.192 58.200 -0.002 0.000 0.817 105 S CB 1.508 64.717 63.200 0.014 0.000 1.141 105 S HN -0.084 nan 8.310 nan 0.000 0.477 106 D N 1.078 121.500 120.400 0.037 0.000 2.491 106 D HA 0.318 4.958 4.640 0.000 0.000 0.228 106 D C -0.310 176.049 176.300 0.098 0.000 1.183 106 D CA 0.236 54.269 54.000 0.054 0.000 0.827 106 D CB 0.353 41.176 40.800 0.040 0.000 0.989 106 D HN 0.436 nan 8.370 nan 0.000 0.494 107 Q N 0.405 120.290 119.800 0.142 0.000 2.423 107 Q HA 0.642 4.982 4.340 0.000 0.000 0.278 107 Q C -0.792 175.325 176.000 0.195 0.000 1.097 107 Q CA -0.626 55.310 55.803 0.222 0.000 0.809 107 Q CB 3.401 32.339 28.738 0.335 0.000 1.391 107 Q HN 0.027 nan 8.270 nan 0.000 0.428 108 M N 1.492 121.184 119.600 0.153 0.000 2.284 108 M HA 0.278 4.758 4.480 0.000 0.000 0.281 108 M C -1.050 175.273 176.300 0.038 0.000 1.083 108 M CA -0.451 54.868 55.300 0.032 0.000 0.965 108 M CB 2.161 34.856 32.600 0.158 0.000 1.717 108 M HN 0.784 nan 8.290 nan 0.000 0.479 109 T N 1.380 115.805 114.554 -0.215 0.000 2.898 109 T HA 0.295 4.645 4.350 0.000 0.000 0.301 109 T C 1.162 175.899 174.700 0.061 0.000 1.049 109 T CA -0.681 61.345 62.100 -0.123 0.000 1.095 109 T CB 0.781 69.531 68.868 -0.196 0.000 0.976 109 T HN 0.762 nan 8.240 nan 0.000 0.539 110 L N 0.767 122.007 121.223 0.029 0.000 2.131 110 L HA -0.102 4.238 4.340 0.000 0.000 0.210 110 L C 3.073 179.994 176.870 0.084 0.000 1.092 110 L CA 1.322 56.206 54.840 0.073 0.000 0.759 110 L CB -0.592 41.449 42.059 -0.031 0.000 0.903 110 L HN 0.756 nan 8.230 nan 0.000 0.435 111 Q N 0.424 120.252 119.800 0.047 0.000 2.084 111 Q HA -0.221 4.119 4.340 0.000 0.000 0.202 111 Q C 1.691 177.712 176.000 0.036 0.000 0.978 111 Q CA 1.909 57.735 55.803 0.038 0.000 0.844 111 Q CB -0.089 28.673 28.738 0.039 0.000 0.898 111 Q HN 0.368 nan 8.270 nan 0.000 0.426 112 D N -0.396 120.030 120.400 0.043 0.000 2.144 112 D HA -0.058 4.582 4.640 0.000 0.000 0.200 112 D C 1.612 177.927 176.300 0.024 0.000 0.978 112 D CA 1.389 55.407 54.000 0.030 0.000 0.833 112 D CB -0.400 40.453 40.800 0.089 0.000 0.961 112 D HN 0.402 nan 8.370 nan 0.000 0.470 113 A N 0.881 123.751 122.820 0.084 0.000 1.933 113 A HA -0.218 4.102 4.320 0.000 0.000 0.218 113 A C 2.060 179.659 177.584 0.025 0.000 1.175 113 A CA 1.676 53.747 52.037 0.058 0.000 0.628 113 A CB -0.457 18.663 19.000 0.198 0.000 0.814 113 A HN 0.167 nan 8.150 nan 0.000 0.444 114 K N -0.189 120.237 120.400 0.043 0.000 2.002 114 K HA -0.116 4.204 4.320 0.000 0.000 0.209 114 K C 1.844 178.437 176.600 -0.012 0.000 1.048 114 K CA 1.774 58.071 56.287 0.017 0.000 0.930 114 K CB -0.338 32.174 32.500 0.021 0.000 0.714 114 K HN 0.225 nan 8.250 nan 0.000 0.438 115 V N 1.910 121.811 119.914 -0.022 0.000 2.255 115 V HA -0.289 3.831 4.120 0.000 0.000 0.247 115 V C 2.417 178.476 176.094 -0.058 0.000 1.051 115 V CA 1.835 64.109 62.300 -0.043 0.000 1.018 115 V CB -0.452 31.334 31.823 -0.062 0.000 0.641 115 V HN 0.330 nan 8.190 nan 0.000 0.445 116 L N -0.810 120.369 121.223 -0.072 0.000 2.017 116 L HA -0.180 4.160 4.340 0.000 0.000 0.208 116 L C 2.409 179.247 176.870 -0.053 0.000 1.073 116 L CA 1.535 56.329 54.840 -0.077 0.000 0.745 116 L CB -0.517 41.489 42.059 -0.089 0.000 0.894 116 L HN 0.293 nan 8.230 nan 0.000 0.432 117 L N -0.649 120.543 121.223 -0.053 0.000 2.191 117 L HA -0.181 4.159 4.340 0.000 0.000 0.212 117 L C 2.418 179.261 176.870 -0.046 0.000 1.103 117 L CA 1.079 55.883 54.840 -0.060 0.000 0.769 117 L CB -0.465 41.545 42.059 -0.081 0.000 0.908 117 L HN 0.319 nan 8.230 nan 0.000 0.438 118 E N 0.142 120.320 120.200 -0.037 0.000 2.208 118 E HA -0.117 4.233 4.350 0.000 0.000 0.193 118 E C 2.284 178.867 176.600 -0.027 0.000 0.988 118 E CA 0.869 57.252 56.400 -0.030 0.000 0.828 118 E CB -0.016 29.669 29.700 -0.025 0.000 0.763 118 E HN 0.495 nan 8.360 nan 0.000 0.478 119 A N 1.550 124.351 122.820 -0.032 0.000 1.929 119 A HA 0.019 4.339 4.320 0.000 0.000 0.216 119 A C 2.379 179.951 177.584 -0.020 0.000 1.176 119 A CA 1.308 53.328 52.037 -0.028 0.000 0.628 119 A CB -0.353 18.624 19.000 -0.038 0.000 0.816 119 A HN 0.263 nan 8.150 nan 0.000 0.444 120 A N -0.207 122.602 122.820 -0.017 0.000 1.930 120 A HA 0.009 4.330 4.320 0.000 0.000 0.217 120 A C 2.127 179.709 177.584 -0.003 0.000 1.175 120 A CA 1.389 53.425 52.037 -0.002 0.000 0.627 120 A CB -0.515 18.492 19.000 0.011 0.000 0.815 120 A HN 0.456 nan 8.150 nan 0.000 0.443 121 L N -1.179 120.036 121.223 -0.014 0.000 2.109 121 L HA -0.114 4.226 4.340 0.000 0.000 0.207 121 L C 2.757 179.622 176.870 -0.009 0.000 1.086 121 L CA 1.369 56.202 54.840 -0.012 0.000 0.760 121 L CB -0.438 41.609 42.059 -0.020 0.000 0.910 121 L HN 0.472 nan 8.230 nan 0.000 0.437 122 R N 0.412 120.905 120.500 -0.012 0.000 2.080 122 R HA -0.258 4.082 4.340 0.000 0.000 0.236 122 R C 2.324 178.620 176.300 -0.007 0.000 1.137 122 R CA 2.130 58.224 56.100 -0.010 0.000 0.943 122 R CB -0.304 29.988 30.300 -0.013 0.000 0.846 122 R HN 0.357 nan 8.270 nan 0.000 0.431 123 Q N 0.295 120.091 119.800 -0.007 0.000 2.135 123 Q HA -0.229 4.111 4.340 0.000 0.000 0.204 123 Q C 1.926 177.925 176.000 -0.001 0.000 0.981 123 Q CA 1.952 57.753 55.803 -0.004 0.000 0.856 123 Q CB -0.026 28.710 28.738 -0.003 0.000 0.902 123 Q HN 0.477 nan 8.270 nan 0.000 0.425 124 E N 0.351 120.551 120.200 0.001 0.000 2.023 124 E HA -0.145 4.205 4.350 0.000 0.000 0.196 124 E C 0.672 177.272 176.600 0.001 0.000 1.003 124 E CA 1.104 57.506 56.400 0.004 0.000 0.809 124 E CB -0.048 29.655 29.700 0.006 0.000 0.755 124 E HN 0.446 nan 8.360 nan 0.000 0.449 125 S N 0.000 115.699 115.700 -0.001 0.000 2.498 125 S HA 0.000 4.470 4.470 0.000 0.000 0.327 125 S CA 0.000 58.199 58.200 -0.002 0.000 1.107 125 S CB 0.000 63.198 63.200 -0.003 0.000 0.593 125 S HN 0.000 nan 8.310 nan 0.000 0.517