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 1uz2_1_X DATA FIRST_RESID 1 DATA SEQUENCE LIVTQTMKGL DIQKVAGTWY SLAMAASDIS LLDAQSAPLR VYVEELKPTP DATA SEQUENCE EGDLEILLQK WENDECAQKK IIAEKTKIPA VFKIDALNEN KVLVLDTDYK DATA SEQUENCE KYLLFcMENS AEPEQSLVcQ SLVRTPEVDD EALEKFDKAL KALPMHIRLS DATA SEQUENCE FNPTQLEE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 L HA 0.000 nan 4.340 nan 0.000 0.249 1 L C 0.000 176.877 176.870 0.012 0.000 1.165 1 L CA 0.000 54.849 54.840 0.015 0.000 0.813 1 L CB 0.000 42.072 42.059 0.022 0.000 0.961 2 I N -1.331 119.246 120.570 0.011 0.000 2.822 2 I HA 0.566 4.734 4.170 -0.003 0.000 0.312 2 I C 1.280 177.404 176.117 0.011 0.000 1.011 2 I CA -0.747 60.558 61.300 0.009 0.000 1.105 2 I CB 1.665 39.668 38.000 0.006 0.000 1.291 2 I HN 0.558 nan 8.210 nan 0.000 0.474 3 V N -0.383 119.536 119.914 0.008 0.000 2.469 3 V HA -0.198 3.920 4.120 -0.003 0.000 0.251 3 V C 2.203 178.306 176.094 0.014 0.000 1.064 3 V CA 2.323 64.628 62.300 0.009 0.000 1.066 3 V CB -2.060 29.765 31.823 0.003 0.000 0.667 3 V HN 1.053 nan 8.190 nan 0.000 0.461 4 T N -1.547 113.015 114.554 0.013 0.000 2.915 4 T HA -0.187 4.161 4.350 -0.003 0.000 0.269 4 T C 1.846 176.559 174.700 0.020 0.000 1.071 4 T CA 1.560 63.670 62.100 0.015 0.000 1.132 4 T CB -0.582 68.293 68.868 0.012 0.000 0.878 4 T HN 0.618 nan 8.240 nan 0.000 0.479 5 Q N 1.816 121.628 119.800 0.020 0.000 2.436 5 Q HA 0.072 4.411 4.340 -0.003 0.000 0.209 5 Q C 1.192 177.214 176.000 0.036 0.000 0.965 5 Q CA 0.931 56.748 55.803 0.024 0.000 0.910 5 Q CB -0.162 28.587 28.738 0.019 0.000 0.980 5 Q HN 0.785 nan 8.270 nan 0.000 0.491 6 T N -2.987 111.590 114.554 0.038 0.000 2.923 6 T HA 0.453 4.801 4.350 -0.003 0.000 0.281 6 T C -0.029 174.699 174.700 0.047 0.000 0.995 6 T CA -0.929 61.201 62.100 0.049 0.000 0.985 6 T CB 1.342 70.239 68.868 0.048 0.000 1.114 6 T HN -0.009 nan 8.240 nan 0.000 0.548 7 M N 1.702 121.335 119.600 0.055 0.000 2.188 7 M HA 0.248 4.726 4.480 -0.003 0.000 0.354 7 M C 0.121 176.451 176.300 0.050 0.000 1.342 7 M CA -0.324 55.006 55.300 0.049 0.000 1.117 7 M CB 0.389 33.014 32.600 0.041 0.000 1.670 7 M HN 0.688 nan 8.290 nan 0.000 0.466 8 K N 3.037 123.465 120.400 0.046 0.000 2.297 8 K HA 0.330 4.648 4.320 -0.003 0.000 0.286 8 K C 0.596 177.233 176.600 0.061 0.000 1.053 8 K CA 0.819 57.133 56.287 0.046 0.000 0.940 8 K CB 0.494 33.017 32.500 0.039 0.000 1.019 8 K HN 0.918 nan 8.250 nan 0.000 0.475 9 G N 3.416 112.254 108.800 0.065 0.000 2.132 9 G HA2 -0.244 3.715 3.960 -0.003 0.000 0.228 9 G HA3 -0.244 3.715 3.960 -0.003 0.000 0.228 9 G C -0.291 174.682 174.900 0.123 0.000 1.000 9 G CA 0.052 45.200 45.100 0.080 0.000 0.693 9 G HN 0.580 nan 8.290 nan 0.000 0.515 10 L N 1.133 122.437 121.223 0.134 0.000 2.513 10 L HA 0.550 4.888 4.340 -0.003 0.000 0.272 10 L C 0.068 177.051 176.870 0.189 0.000 1.187 10 L CA -0.300 54.662 54.840 0.203 0.000 0.895 10 L CB 0.908 43.073 42.059 0.176 0.000 1.147 10 L HN 0.153 nan 8.230 nan 0.000 0.483 11 D N 4.492 125.025 120.400 0.221 0.000 2.428 11 D HA 0.054 4.693 4.640 -0.003 0.000 0.221 11 D C 1.022 177.387 176.300 0.110 0.000 1.123 11 D CA -0.205 53.843 54.000 0.080 0.000 0.869 11 D CB 0.726 41.460 40.800 -0.110 0.000 1.032 11 D HN 0.638 nan 8.370 nan 0.000 0.506 12 I N 3.393 124.039 120.570 0.126 0.000 2.361 12 I HA -0.251 3.917 4.170 -0.003 0.000 0.251 12 I C 1.979 178.130 176.117 0.056 0.000 1.133 12 I CA 1.337 62.704 61.300 0.112 0.000 1.413 12 I CB 0.109 38.187 38.000 0.129 0.000 1.073 12 I HN 0.416 nan 8.210 nan 0.000 0.424 13 Q N 0.515 120.328 119.800 0.022 0.000 2.181 13 Q HA -0.241 4.097 4.340 -0.003 0.000 0.205 13 Q C 2.075 178.068 176.000 -0.011 0.000 0.980 13 Q CA 1.463 57.265 55.803 -0.002 0.000 0.862 13 Q CB -0.521 28.207 28.738 -0.018 0.000 0.905 13 Q HN 0.563 nan 8.270 nan 0.000 0.429 14 K N 0.770 121.132 120.400 -0.064 0.000 2.439 14 K HA -0.027 4.291 4.320 -0.003 0.000 0.197 14 K C 1.900 178.611 176.600 0.185 0.000 1.041 14 K CA 0.757 56.990 56.287 -0.091 0.000 0.970 14 K CB 0.075 32.217 32.500 -0.595 0.000 0.773 14 K HN 0.166 nan 8.250 nan 0.000 0.479 15 V N -1.923 118.152 119.914 0.269 0.000 3.623 15 V HA 0.241 4.360 4.120 -0.003 0.000 0.271 15 V C 0.804 177.122 176.094 0.375 0.000 1.248 15 V CA -0.267 62.275 62.300 0.403 0.000 1.156 15 V CB -0.777 31.179 31.823 0.222 0.000 0.870 15 V HN 0.072 nan 8.190 nan 0.000 0.453 16 A N 0.733 123.662 122.820 0.181 0.000 2.561 16 A HA 0.519 4.838 4.320 -0.003 0.000 0.234 16 A C 1.085 178.727 177.584 0.098 0.000 1.055 16 A CA 1.148 53.255 52.037 0.115 0.000 0.756 16 A CB -0.987 18.036 19.000 0.039 0.000 0.986 16 A HN 2.230 nan 8.150 nan 0.000 0.505 17 G N 0.464 109.304 108.800 0.066 0.000 2.409 17 G HA2 0.192 4.150 3.960 -0.003 0.000 0.421 17 G HA3 0.192 4.150 3.960 -0.003 0.000 0.421 17 G C -0.184 174.660 174.900 -0.093 0.000 1.259 17 G CA -0.318 44.754 45.100 -0.048 0.000 1.011 17 G HN 1.353 nan 8.290 nan 0.000 0.497 18 T N 0.663 115.085 114.554 -0.220 0.000 2.902 18 T HA 0.448 4.796 4.350 -0.003 0.000 0.301 18 T C -0.460 173.948 174.700 -0.485 0.000 1.012 18 T CA 1.113 63.054 62.100 -0.265 0.000 1.151 18 T CB 0.213 68.937 68.868 -0.239 0.000 0.946 18 T HN 0.504 nan 8.240 nan 0.000 0.542 19 W N 1.126 122.317 121.300 -0.182 0.000 3.029 19 W HA 0.592 5.250 4.660 -0.004 0.000 0.339 19 W C -1.273 175.082 176.519 -0.273 0.000 1.198 19 W CA -1.062 56.219 57.345 -0.106 0.000 1.148 19 W CB 1.481 30.920 29.460 -0.035 0.000 1.451 19 W HN 0.533 nan 8.180 nan 0.000 0.564 20 Y N 0.516 121.003 120.300 0.311 0.000 2.425 20 Y HA 0.400 4.949 4.550 -0.002 0.000 0.344 20 Y C 0.223 176.236 175.900 0.190 0.000 0.969 20 Y CA -1.135 57.078 58.100 0.188 0.000 1.052 20 Y CB 2.154 40.686 38.460 0.120 0.000 1.215 20 Y HN 0.078 nan 8.280 nan 0.000 0.451 21 S N 3.324 119.185 115.700 0.269 0.000 2.414 21 S HA 0.062 4.531 4.470 -0.003 0.000 0.290 21 S C 0.689 175.417 174.600 0.214 0.000 1.160 21 S CA -0.364 57.946 58.200 0.182 0.000 1.069 21 S CB 0.289 63.555 63.200 0.111 0.000 1.012 21 S HN 0.618 nan 8.310 nan 0.000 0.510 22 L N 4.045 125.394 121.223 0.210 0.000 2.354 22 L HA 0.474 4.813 4.340 -0.003 0.000 0.212 22 L C 0.661 177.716 176.870 0.309 0.000 1.091 22 L CA 0.875 55.867 54.840 0.254 0.000 0.828 22 L CB -0.152 41.991 42.059 0.140 0.000 0.973 22 L HN 0.691 nan 8.230 nan 0.000 0.461 23 A N -1.027 121.879 122.820 0.142 0.000 2.612 23 A HA 0.729 5.047 4.320 -0.003 0.000 0.293 23 A C -1.155 176.450 177.584 0.036 0.000 1.075 23 A CA -0.531 51.560 52.037 0.090 0.000 0.680 23 A CB 1.290 20.305 19.000 0.025 0.000 1.279 23 A HN -0.006 nan 8.150 nan 0.000 0.411 24 M N 0.168 119.887 119.600 0.198 0.000 2.531 24 M HA 0.729 5.207 4.480 -0.003 0.000 0.286 24 M C -0.487 175.967 176.300 0.257 0.000 1.232 24 M CA -0.508 54.912 55.300 0.201 0.000 0.877 24 M CB 2.563 35.256 32.600 0.155 0.000 1.726 24 M HN 1.309 nan 8.290 nan 0.000 0.463 25 A N 1.274 124.223 122.820 0.215 0.000 2.587 25 A HA 1.020 5.339 4.320 -0.003 0.000 0.293 25 A C -1.863 175.743 177.584 0.037 0.000 1.087 25 A CA -0.490 51.596 52.037 0.081 0.000 0.692 25 A CB 1.888 20.861 19.000 -0.045 0.000 1.291 25 A HN 1.027 nan 8.150 nan 0.000 0.407 26 A N -0.228 122.604 122.820 0.020 0.000 2.587 26 A HA 0.695 5.014 4.320 -0.003 0.000 0.293 26 A C 0.639 178.252 177.584 0.048 0.000 1.087 26 A CA 0.271 52.323 52.037 0.025 0.000 0.692 26 A CB 0.669 19.684 19.000 0.026 0.000 1.291 26 A HN 1.912 nan 8.150 nan 0.000 0.407 27 S N -0.465 115.267 115.700 0.053 0.000 2.522 27 S HA 0.130 4.598 4.470 -0.003 0.000 0.227 27 S C 0.146 174.801 174.600 0.093 0.000 0.986 27 S CA 1.289 59.556 58.200 0.113 0.000 0.929 27 S CB -0.307 62.936 63.200 0.071 0.000 0.769 27 S HN 0.779 nan 8.310 nan 0.000 0.529 28 D N -0.824 119.588 120.400 0.019 0.000 2.936 28 D HA 0.463 5.101 4.640 -0.003 0.000 0.238 28 D C 0.663 176.955 176.300 -0.013 0.000 1.248 28 D CA -0.642 53.325 54.000 -0.055 0.000 0.903 28 D CB 0.961 41.722 40.800 -0.065 0.000 1.544 28 D HN -0.047 nan 8.370 nan 0.000 0.543 29 I N 1.904 122.465 120.570 -0.014 0.000 2.185 29 I HA -0.279 3.890 4.170 -0.003 0.000 0.246 29 I C 2.223 178.340 176.117 0.001 0.000 1.088 29 I CA 1.616 62.920 61.300 0.006 0.000 1.347 29 I CB -0.261 37.742 38.000 0.004 0.000 1.041 29 I HN 0.496 nan 8.210 nan 0.000 0.415 30 S N 0.668 116.362 115.700 -0.010 0.000 2.474 30 S HA -0.048 4.420 4.470 -0.003 0.000 0.235 30 S C 1.860 176.462 174.600 0.003 0.000 0.997 30 S CA 0.610 58.807 58.200 -0.005 0.000 0.949 30 S CB -0.598 62.595 63.200 -0.012 0.000 0.766 30 S HN 0.461 nan 8.310 nan 0.000 0.517 31 L N -0.135 121.090 121.223 0.004 0.000 2.291 31 L HA 0.234 4.572 4.340 -0.003 0.000 0.214 31 L C 1.549 178.428 176.870 0.015 0.000 1.120 31 L CA 0.903 55.749 54.840 0.010 0.000 0.799 31 L CB -0.153 41.911 42.059 0.010 0.000 0.925 31 L HN 0.376 nan 8.230 nan 0.000 0.446 32 L N -1.847 119.386 121.223 0.017 0.000 3.410 32 L HA 0.116 4.455 4.340 -0.003 0.000 0.309 32 L C 0.951 177.836 176.870 0.025 0.000 1.254 32 L CA -0.192 54.662 54.840 0.023 0.000 1.048 32 L CB 0.523 42.600 42.059 0.029 0.000 1.442 32 L HN -0.011 nan 8.230 nan 0.000 0.615 33 D N 1.756 122.166 120.400 0.016 0.000 2.106 33 D HA 0.018 4.656 4.640 -0.003 0.000 0.203 33 D C 1.112 177.412 176.300 -0.000 0.000 0.977 33 D CA 0.852 54.857 54.000 0.007 0.000 0.844 33 D CB 0.372 41.173 40.800 0.003 0.000 1.002 33 D HN 0.192 nan 8.370 nan 0.000 0.461 34 A N 1.009 123.833 122.820 0.007 0.000 2.409 34 A HA 0.119 4.437 4.320 -0.003 0.000 0.267 34 A C 1.108 178.697 177.584 0.009 0.000 1.127 34 A CA -0.145 51.892 52.037 -0.000 0.000 0.795 34 A CB 0.409 19.426 19.000 0.028 0.000 1.061 34 A HN 0.272 nan 8.150 nan 0.000 0.502 35 Q N 1.645 121.405 119.800 -0.066 0.000 2.242 35 Q HA -0.168 4.170 4.340 -0.003 0.000 0.211 35 Q C 1.631 177.738 176.000 0.178 0.000 0.992 35 Q CA 2.033 57.809 55.803 -0.045 0.000 0.889 35 Q CB -0.043 28.427 28.738 -0.447 0.000 0.913 35 Q HN 0.779 nan 8.270 nan 0.000 0.422 36 S N -0.310 115.519 115.700 0.214 0.000 2.650 36 S HA 0.225 4.694 4.470 -0.003 0.000 0.219 36 S C 0.066 174.754 174.600 0.147 0.000 0.960 36 S CA -0.051 58.309 58.200 0.266 0.000 0.925 36 S CB 0.026 63.401 63.200 0.291 0.000 0.775 36 S HN 0.433 nan 8.310 nan 0.000 0.525 37 A N 2.668 125.549 122.820 0.101 0.000 2.565 37 A HA 0.206 4.524 4.320 -0.003 0.000 0.237 37 A C -1.018 176.602 177.584 0.060 0.000 1.053 37 A CA -0.838 51.238 52.037 0.064 0.000 0.755 37 A CB -0.029 18.996 19.000 0.042 0.000 0.980 37 A HN 0.188 nan 8.150 nan 0.000 0.506 38 P HA -0.159 nan 4.420 nan 0.000 0.216 38 P C 0.897 178.217 177.300 0.034 0.000 1.153 38 P CA 1.262 64.388 63.100 0.043 0.000 0.858 38 P CB 0.012 31.734 31.700 0.036 0.000 0.789 39 L N -2.013 119.225 121.223 0.026 0.000 2.592 39 L HA 0.144 4.483 4.340 -0.003 0.000 0.227 39 L C 1.276 178.137 176.870 -0.015 0.000 1.127 39 L CA -0.209 54.641 54.840 0.017 0.000 0.884 39 L CB -0.399 41.674 42.059 0.023 0.000 1.065 39 L HN -0.165 nan 8.230 nan 0.000 0.457 40 R N 2.045 122.531 120.500 -0.023 0.000 2.419 40 R HA 0.316 4.654 4.340 -0.003 0.000 0.305 40 R C -0.857 175.334 176.300 -0.181 0.000 1.242 40 R CA -0.084 55.956 56.100 -0.099 0.000 1.105 40 R CB 0.179 30.459 30.300 -0.033 0.000 1.116 40 R HN 0.074 nan 8.270 nan 0.000 0.523 41 V N 0.895 120.632 119.914 -0.296 0.000 3.007 41 V HA 0.587 4.705 4.120 -0.003 0.000 0.311 41 V C -1.296 174.503 176.094 -0.491 0.000 1.120 41 V CA -1.260 60.883 62.300 -0.262 0.000 0.980 41 V CB 1.714 33.511 31.823 -0.043 0.000 1.033 41 V HN 0.439 nan 8.190 nan 0.000 0.429 42 Y N 1.345 121.651 120.300 0.010 0.000 2.328 42 Y HA 0.690 5.238 4.550 -0.003 0.000 0.337 42 Y C 0.302 176.202 175.900 0.001 0.000 0.966 42 Y CA -1.092 56.993 58.100 -0.026 0.000 1.136 42 Y CB 1.799 40.205 38.460 -0.090 0.000 1.170 42 Y HN 0.545 nan 8.280 nan 0.000 0.470 43 V N 4.030 124.015 119.914 0.120 0.000 2.572 43 V HA 0.021 4.139 4.120 -0.003 0.000 0.291 43 V C 0.729 176.855 176.094 0.053 0.000 1.039 43 V CA 0.083 62.427 62.300 0.072 0.000 1.055 43 V CB 1.038 32.897 31.823 0.060 0.000 0.969 43 V HN 1.013 nan 8.190 nan 0.000 0.482 44 E N 2.853 123.059 120.200 0.010 0.000 2.364 44 E HA 0.291 4.639 4.350 -0.003 0.000 0.203 44 E C 0.468 177.047 176.600 -0.035 0.000 0.888 44 E CA -0.221 56.143 56.400 -0.061 0.000 0.989 44 E CB 1.072 30.732 29.700 -0.068 0.000 0.985 44 E HN 0.695 nan 8.360 nan 0.000 0.499 45 E N 0.631 120.844 120.200 0.022 0.000 2.363 45 E HA 0.369 4.717 4.350 -0.003 0.000 0.281 45 E C -1.743 174.896 176.600 0.065 0.000 0.953 45 E CA -0.591 55.846 56.400 0.062 0.000 0.778 45 E CB 1.776 31.475 29.700 -0.003 0.000 1.220 45 E HN 0.103 nan 8.360 nan 0.000 0.431 46 L N 3.435 124.744 121.223 0.143 0.000 2.317 46 L HA 0.546 4.884 4.340 -0.003 0.000 0.281 46 L C -0.207 176.677 176.870 0.023 0.000 1.024 46 L CA -0.651 54.208 54.840 0.032 0.000 0.810 46 L CB 1.568 43.636 42.059 0.015 0.000 1.240 46 L HN 0.422 nan 8.230 nan 0.000 0.427 47 K N 4.390 124.770 120.400 -0.034 0.000 2.753 47 K HA 0.348 4.667 4.320 -0.003 0.000 0.185 47 K C -2.561 174.010 176.600 -0.048 0.000 1.071 47 K CA -1.598 54.672 56.287 -0.028 0.000 0.999 47 K CB 1.218 33.701 32.500 -0.028 0.000 1.244 47 K HN 0.181 nan 8.250 nan 0.000 0.594 48 P HA -0.032 nan 4.420 nan 0.000 0.267 48 P C -0.224 177.063 177.300 -0.022 0.000 1.200 48 P CA 0.013 63.084 63.100 -0.048 0.000 0.772 48 P CB 0.867 32.549 31.700 -0.031 0.000 0.855 49 T N -0.635 113.913 114.554 -0.010 0.000 2.944 49 T HA 0.441 4.789 4.350 -0.003 0.000 0.284 49 T C -1.947 172.759 174.700 0.009 0.000 1.010 49 T CA -2.170 59.930 62.100 -0.000 0.000 1.025 49 T CB 0.816 69.686 68.868 0.003 0.000 1.079 49 T HN 0.070 nan 8.240 nan 0.000 0.516 50 P HA 0.022 nan 4.420 nan 0.000 0.220 50 P C 0.872 178.182 177.300 0.016 0.000 1.148 50 P CA 0.826 63.931 63.100 0.009 0.000 0.803 50 P CB 0.043 31.745 31.700 0.004 0.000 0.782 51 E N -1.603 118.609 120.200 0.020 0.000 2.511 51 E HA 0.166 4.515 4.350 -0.003 0.000 0.196 51 E C 1.337 177.964 176.600 0.044 0.000 1.066 51 E CA 0.660 57.076 56.400 0.026 0.000 0.871 51 E CB -0.589 29.125 29.700 0.024 0.000 0.863 51 E HN 0.172 nan 8.360 nan 0.000 0.520 52 G N 0.893 109.727 108.800 0.057 0.000 2.157 52 G HA2 -0.204 3.754 3.960 -0.003 0.000 0.239 52 G HA3 -0.204 3.754 3.960 -0.003 0.000 0.239 52 G C -0.269 174.738 174.900 0.180 0.000 0.982 52 G CA 0.016 45.176 45.100 0.100 0.000 0.650 52 G HN 0.194 nan 8.290 nan 0.000 0.527 53 D N -0.418 120.058 120.400 0.126 0.000 2.354 53 D HA 0.546 5.184 4.640 -0.003 0.000 0.247 53 D C 0.164 176.468 176.300 0.006 0.000 1.138 53 D CA -0.224 53.861 54.000 0.142 0.000 0.958 53 D CB 1.772 42.621 40.800 0.081 0.000 1.144 53 D HN 0.198 nan 8.370 nan 0.000 0.458 54 L N 1.179 122.329 121.223 -0.121 0.000 2.318 54 L HA 0.214 4.553 4.340 -0.003 0.000 0.277 54 L C -0.177 176.580 176.870 -0.188 0.000 1.008 54 L CA -0.432 54.233 54.840 -0.291 0.000 0.846 54 L CB 1.037 42.669 42.059 -0.712 0.000 1.220 54 L HN 0.292 nan 8.230 nan 0.000 0.423 55 E N 5.366 125.490 120.200 -0.127 0.000 2.259 55 E HA 0.431 4.779 4.350 -0.003 0.000 0.281 55 E C -1.227 175.302 176.600 -0.117 0.000 1.027 55 E CA -0.432 55.910 56.400 -0.097 0.000 0.838 55 E CB 0.877 30.543 29.700 -0.057 0.000 1.066 55 E HN 0.666 nan 8.360 nan 0.000 0.401 56 I N 5.573 126.075 120.570 -0.113 0.000 2.418 56 I HA 0.244 4.412 4.170 -0.003 0.000 0.287 56 I C -0.593 175.482 176.117 -0.071 0.000 1.008 56 I CA -0.747 60.479 61.300 -0.123 0.000 1.104 56 I CB 1.306 39.201 38.000 -0.176 0.000 1.264 56 I HN 0.434 nan 8.210 nan 0.000 0.438 57 L N 7.228 128.421 121.223 -0.051 0.000 2.282 57 L HA 0.612 4.951 4.340 -0.003 0.000 0.288 57 L C -0.533 176.327 176.870 -0.017 0.000 1.033 57 L CA -0.420 54.403 54.840 -0.028 0.000 0.807 57 L CB 1.102 43.147 42.059 -0.024 0.000 1.209 57 L HN 0.442 nan 8.230 nan 0.000 0.423 58 L N 2.987 124.209 121.223 -0.001 0.000 2.333 58 L HA 0.550 4.888 4.340 -0.003 0.000 0.263 58 L C -0.681 176.220 176.870 0.052 0.000 1.014 58 L CA -0.706 54.151 54.840 0.029 0.000 0.820 58 L CB 2.480 44.554 42.059 0.026 0.000 1.352 58 L HN 0.557 nan 8.230 nan 0.000 0.421 59 Q N 1.217 121.083 119.800 0.110 0.000 2.306 59 Q HA 0.613 4.951 4.340 -0.003 0.000 0.265 59 Q C -1.220 174.928 176.000 0.247 0.000 1.022 59 Q CA -0.765 55.119 55.803 0.135 0.000 0.853 59 Q CB 3.073 31.881 28.738 0.116 0.000 1.327 59 Q HN 0.338 nan 8.270 nan 0.000 0.449 60 K N 0.677 121.196 120.400 0.198 0.000 2.508 60 K HA 0.355 4.673 4.320 -0.003 0.000 0.260 60 K C -1.907 174.836 176.600 0.238 0.000 0.949 60 K CA -0.716 55.729 56.287 0.263 0.000 0.834 60 K CB 1.344 33.941 32.500 0.161 0.000 1.365 60 K HN 0.586 nan 8.250 nan 0.000 0.437 61 W N 2.764 124.161 121.300 0.162 0.000 2.170 61 W HA 0.214 4.873 4.660 -0.002 0.000 0.336 61 W C -0.526 176.033 176.519 0.066 0.000 1.283 61 W CA 0.646 58.048 57.345 0.096 0.000 1.224 61 W CB 0.646 30.172 29.460 0.109 0.000 1.132 61 W HN 0.637 nan 8.180 nan 0.000 0.571 62 E N 5.206 124.744 120.200 -1.103 0.000 2.565 62 E HA 0.054 4.402 4.350 -0.003 0.000 0.343 62 E C -0.080 175.765 176.600 -1.257 0.000 0.968 62 E CA -0.219 55.647 56.400 -0.890 0.000 0.773 62 E CB -0.208 29.261 29.700 -0.384 0.000 1.513 62 E HN 0.714 nan 8.360 nan 0.000 0.384 63 N N 3.497 121.289 118.700 -1.514 0.000 2.924 63 N HA -0.246 4.492 4.740 -0.003 0.000 0.210 63 N C 0.311 175.604 175.510 -0.361 0.000 0.902 63 N CA 2.084 54.739 53.050 -0.659 0.000 1.061 63 N CB -0.861 37.440 38.487 -0.310 0.000 0.985 63 N HN 0.796 nan 8.380 nan 0.000 0.600 64 D N -1.678 118.316 120.400 -0.677 0.000 4.298 64 D HA -0.134 4.504 4.640 -0.003 0.000 0.242 64 D C 0.103 176.310 176.300 -0.156 0.000 0.396 64 D CA 0.961 54.958 54.000 -0.006 0.000 0.661 64 D CB -0.925 39.890 40.800 0.025 0.000 1.605 64 D HN 0.628 nan 8.370 nan 0.000 0.099 65 E N 0.085 120.025 120.200 -0.433 0.000 2.284 65 E HA 0.618 4.966 4.350 -0.003 0.000 0.255 65 E C -0.763 175.666 176.600 -0.284 0.000 1.052 65 E CA -0.978 55.263 56.400 -0.264 0.000 0.904 65 E CB 1.964 31.537 29.700 -0.212 0.000 1.217 65 E HN 0.158 nan 8.360 nan 0.000 0.438 66 C N 1.524 120.744 119.300 -0.134 0.000 2.362 66 C HA 0.700 5.158 4.460 -0.003 0.000 0.309 66 C C -0.173 174.781 174.990 -0.060 0.000 1.110 66 C CA -0.228 58.749 59.018 -0.068 0.000 1.485 66 C CB -1.037 26.685 27.740 -0.030 0.000 1.949 66 C HN 0.657 nan 8.230 nan 0.000 0.419 67 A N 5.148 127.932 122.820 -0.061 0.000 2.309 67 A HA 0.555 4.874 4.320 -0.003 0.000 0.298 67 A C -0.160 177.420 177.584 -0.006 0.000 1.165 67 A CA -0.148 51.863 52.037 -0.043 0.000 0.821 67 A CB 0.454 19.418 19.000 -0.059 0.000 1.102 67 A HN 0.887 nan 8.150 nan 0.000 0.500 68 Q N 0.976 120.770 119.800 -0.010 0.000 2.293 68 Q HA 0.392 4.731 4.340 -0.003 0.000 0.251 68 Q C -0.706 175.293 176.000 -0.002 0.000 0.930 68 Q CA 0.172 55.974 55.803 -0.001 0.000 0.893 68 Q CB 1.119 29.851 28.738 -0.009 0.000 1.215 68 Q HN 0.682 nan 8.270 nan 0.000 0.425 69 K N 1.731 122.134 120.400 0.004 0.000 2.435 69 K HA 0.452 4.771 4.320 -0.003 0.000 0.251 69 K C -1.060 175.536 176.600 -0.007 0.000 0.954 69 K CA -0.943 55.344 56.287 0.000 0.000 0.820 69 K CB 2.082 34.586 32.500 0.008 0.000 1.292 69 K HN 0.154 nan 8.250 nan 0.000 0.436 70 K N 3.677 124.070 120.400 -0.011 0.000 2.463 70 K HA 0.408 4.726 4.320 -0.003 0.000 0.255 70 K C -1.166 175.423 176.600 -0.019 0.000 0.942 70 K CA -0.514 55.761 56.287 -0.019 0.000 0.814 70 K CB 0.920 33.408 32.500 -0.019 0.000 1.122 70 K HN 0.758 nan 8.250 nan 0.000 0.425 71 I N 1.182 121.734 120.570 -0.029 0.000 2.740 71 I HA 0.540 4.708 4.170 -0.003 0.000 0.303 71 I C -0.758 175.337 176.117 -0.037 0.000 1.044 71 I CA -1.121 60.164 61.300 -0.026 0.000 1.064 71 I CB 1.737 39.724 38.000 -0.021 0.000 1.249 71 I HN 0.227 nan 8.210 nan 0.000 0.433 72 I N 4.150 124.706 120.570 -0.023 0.000 2.355 72 I HA 0.495 4.663 4.170 -0.003 0.000 0.288 72 I C 0.270 176.385 176.117 -0.004 0.000 0.999 72 I CA -0.713 60.575 61.300 -0.020 0.000 1.163 72 I CB 1.169 39.167 38.000 -0.003 0.000 1.316 72 I HN 0.811 nan 8.210 nan 0.000 0.454 73 A N 6.870 129.679 122.820 -0.018 0.000 2.253 73 A HA 0.542 4.860 4.320 -0.003 0.000 0.316 73 A C 0.168 177.854 177.584 0.169 0.000 1.327 73 A CA -0.570 51.496 52.037 0.047 0.000 0.917 73 A CB 0.278 19.266 19.000 -0.021 0.000 1.162 73 A HN 0.714 nan 8.150 nan 0.000 0.535 74 E N 2.516 122.825 120.200 0.181 0.000 2.277 74 E HA 0.224 4.573 4.350 -0.003 0.000 0.274 74 E C -0.111 176.619 176.600 0.218 0.000 1.022 74 E CA -0.870 55.639 56.400 0.181 0.000 0.853 74 E CB 1.375 31.125 29.700 0.083 0.000 1.086 74 E HN 0.736 nan 8.360 nan 0.000 0.397 75 K N 1.200 121.706 120.400 0.175 0.000 2.440 75 K HA 0.036 4.354 4.320 -0.003 0.000 0.270 75 K C -0.079 176.423 176.600 -0.163 0.000 0.980 75 K CA 0.198 56.412 56.287 -0.122 0.000 0.953 75 K CB 0.393 32.871 32.500 -0.036 0.000 0.925 75 K HN 0.612 nan 8.250 nan 0.000 0.497 76 T N -1.193 113.191 114.554 -0.283 0.000 2.724 76 T HA 0.300 4.648 4.350 -0.003 0.000 0.274 76 T C 0.704 175.312 174.700 -0.153 0.000 0.984 76 T CA -0.954 61.043 62.100 -0.171 0.000 1.024 76 T CB 1.202 69.972 68.868 -0.163 0.000 1.320 76 T HN 0.587 nan 8.240 nan 0.000 0.555 77 K N -0.459 119.880 120.400 -0.101 0.000 2.486 77 K HA 0.307 4.626 4.320 -0.003 0.000 0.194 77 K C 0.046 176.598 176.600 -0.081 0.000 1.033 77 K CA 0.482 56.724 56.287 -0.075 0.000 1.004 77 K CB -0.260 32.211 32.500 -0.049 0.000 0.798 77 K HN 0.493 nan 8.250 nan 0.000 0.495 78 I N 2.936 123.440 120.570 -0.110 0.000 2.339 78 I HA 0.203 4.371 4.170 -0.003 0.000 0.290 78 I C -2.239 173.790 176.117 -0.146 0.000 0.994 78 I CA -2.780 58.461 61.300 -0.099 0.000 1.191 78 I CB 1.423 39.378 38.000 -0.075 0.000 1.343 78 I HN -0.147 nan 8.210 nan 0.000 0.458 79 P HA 0.078 nan 4.420 nan 0.000 0.271 79 P C 0.376 177.629 177.300 -0.079 0.000 1.218 79 P CA 0.204 63.248 63.100 -0.094 0.000 0.780 79 P CB 1.202 32.887 31.700 -0.025 0.000 0.901 80 A N 0.450 123.239 122.820 -0.051 0.000 3.153 80 A HA -0.136 4.183 4.320 -0.003 0.000 0.265 80 A C 0.203 177.828 177.584 0.067 0.000 1.212 80 A CA 1.250 53.346 52.037 0.099 0.000 1.018 80 A CB -2.333 16.726 19.000 0.098 0.000 1.130 80 A HN 0.362 nan 8.150 nan 0.000 0.873 81 V N -0.232 119.545 119.914 -0.229 0.000 2.540 81 V HA 0.789 4.907 4.120 -0.003 0.000 0.302 81 V C -0.481 175.325 176.094 -0.481 0.000 1.035 81 V CA -0.476 61.729 62.300 -0.159 0.000 0.873 81 V CB 1.551 33.315 31.823 -0.098 0.000 0.992 81 V HN 0.452 nan 8.190 nan 0.000 0.428 82 F N 2.637 122.586 119.950 -0.002 0.000 2.576 82 F HA 0.638 5.164 4.527 -0.003 0.000 0.313 82 F C -0.058 175.738 175.800 -0.006 0.000 1.078 82 F CA -0.868 57.125 58.000 -0.011 0.000 0.921 82 F CB 2.211 41.192 39.000 -0.032 0.000 1.232 82 F HN 0.295 nan 8.300 nan 0.000 0.459 83 K N 3.056 123.538 120.400 0.138 0.000 2.323 83 K HA 0.635 4.954 4.320 -0.003 0.000 0.259 83 K C -1.327 175.320 176.600 0.079 0.000 0.947 83 K CA -0.447 55.888 56.287 0.081 0.000 0.819 83 K CB 1.069 33.590 32.500 0.036 0.000 1.109 83 K HN 0.678 nan 8.250 nan 0.000 0.429 84 I N 3.843 124.450 120.570 0.061 0.000 2.308 84 I HA 0.037 4.206 4.170 -0.003 0.000 0.293 84 I C -0.018 176.118 176.117 0.033 0.000 1.078 84 I CA -0.177 61.148 61.300 0.041 0.000 1.292 84 I CB 0.818 38.837 38.000 0.032 0.000 1.423 84 I HN 0.590 nan 8.210 nan 0.000 0.493 85 D N 6.303 126.720 120.400 0.028 0.000 3.057 85 D HA 0.339 4.977 4.640 -0.003 0.000 0.246 85 D C 0.383 176.693 176.300 0.017 0.000 1.238 85 D CA -0.067 53.946 54.000 0.021 0.000 0.949 85 D CB 0.247 41.059 40.800 0.020 0.000 1.086 85 D HN 0.563 nan 8.370 nan 0.000 0.487 86 A N 0.612 123.443 122.820 0.017 0.000 2.249 86 A HA 0.343 4.662 4.320 -0.003 0.000 0.281 86 A C 1.568 179.160 177.584 0.013 0.000 1.127 86 A CA -0.472 51.573 52.037 0.014 0.000 0.833 86 A CB 0.365 19.374 19.000 0.015 0.000 1.140 86 A HN 0.406 nan 8.150 nan 0.000 0.502 87 L N -0.088 121.142 121.223 0.012 0.000 2.042 87 L HA -0.131 4.208 4.340 -0.003 0.000 0.210 87 L C 0.438 177.315 176.870 0.012 0.000 1.076 87 L CA 0.971 55.818 54.840 0.011 0.000 0.749 87 L CB -0.455 41.610 42.059 0.010 0.000 0.893 87 L HN 0.574 nan 8.230 nan 0.000 0.432 88 N N 1.459 120.167 118.700 0.014 0.000 2.439 88 N HA 0.103 4.841 4.740 -0.003 0.000 0.249 88 N C -0.528 174.993 175.510 0.019 0.000 1.003 88 N CA -0.094 52.966 53.050 0.016 0.000 0.942 88 N CB 0.995 39.492 38.487 0.018 0.000 1.115 88 N HN 0.308 nan 8.380 nan 0.000 0.505 89 E N 1.730 121.941 120.200 0.019 0.000 2.344 89 E HA 0.190 4.538 4.350 -0.003 0.000 0.270 89 E C -0.936 175.681 176.600 0.028 0.000 1.021 89 E CA -0.227 56.187 56.400 0.022 0.000 0.887 89 E CB 0.440 30.152 29.700 0.019 0.000 0.997 89 E HN 0.348 nan 8.360 nan 0.000 0.429 90 N N 2.360 121.081 118.700 0.035 0.000 2.249 90 N HA 0.263 5.002 4.740 -0.003 0.000 0.296 90 N C -1.432 174.112 175.510 0.056 0.000 1.051 90 N CA -0.840 52.238 53.050 0.046 0.000 0.815 90 N CB 1.995 40.513 38.487 0.051 0.000 1.487 90 N HN 0.343 nan 8.380 nan 0.000 0.475 91 K N 0.725 121.163 120.400 0.064 0.000 2.130 91 K HA 0.611 4.929 4.320 -0.003 0.000 0.268 91 K C -1.054 175.615 176.600 0.115 0.000 0.983 91 K CA -0.683 55.653 56.287 0.081 0.000 0.893 91 K CB 1.641 34.178 32.500 0.062 0.000 1.066 91 K HN 0.144 nan 8.250 nan 0.000 0.450 92 V N 4.560 124.563 119.914 0.149 0.000 2.448 92 V HA 0.385 4.504 4.120 -0.003 0.000 0.295 92 V C -1.045 175.182 176.094 0.222 0.000 1.025 92 V CA -0.895 61.515 62.300 0.182 0.000 0.859 92 V CB 1.156 33.033 31.823 0.090 0.000 0.988 92 V HN 0.511 nan 8.190 nan 0.000 0.431 93 L N 5.706 127.065 121.223 0.226 0.000 2.349 93 L HA 0.566 4.905 4.340 -0.003 0.000 0.278 93 L C -0.282 176.715 176.870 0.211 0.000 0.996 93 L CA -0.443 54.512 54.840 0.191 0.000 0.825 93 L CB 1.917 44.055 42.059 0.130 0.000 1.243 93 L HN 0.341 nan 8.230 nan 0.000 0.412 94 V N 4.690 124.718 119.914 0.189 0.000 2.408 94 V HA 0.182 4.300 4.120 -0.003 0.000 0.267 94 V C 1.209 177.372 176.094 0.114 0.000 1.047 94 V CA -0.178 62.210 62.300 0.148 0.000 0.937 94 V CB 1.083 32.969 31.823 0.106 0.000 0.999 94 V HN 0.706 nan 8.190 nan 0.000 0.472 95 L N 2.329 123.621 121.223 0.115 0.000 2.162 95 L HA 0.311 4.649 4.340 -0.003 0.000 0.205 95 L C 0.542 177.461 176.870 0.081 0.000 1.086 95 L CA 0.897 55.794 54.840 0.096 0.000 0.778 95 L CB 0.106 42.230 42.059 0.108 0.000 0.928 95 L HN 0.685 nan 8.230 nan 0.000 0.446 96 D N -2.032 118.411 120.400 0.072 0.000 2.722 96 D HA 0.316 4.954 4.640 -0.003 0.000 0.231 96 D C -1.208 175.039 176.300 -0.088 0.000 1.218 96 D CA -0.118 53.906 54.000 0.041 0.000 0.753 96 D CB 1.884 42.786 40.800 0.170 0.000 1.471 96 D HN -0.148 nan 8.370 nan 0.000 0.455 97 T N 0.334 114.696 114.554 -0.320 0.000 2.840 97 T HA 0.432 4.780 4.350 -0.003 0.000 0.317 97 T C -1.172 173.048 174.700 -0.800 0.000 1.401 97 T CA -0.433 61.246 62.100 -0.701 0.000 1.028 97 T CB 1.176 69.672 68.868 -0.620 0.000 1.317 97 T HN 0.389 nan 8.240 nan 0.000 0.495 98 D N 1.209 121.081 120.400 -0.880 0.000 2.440 98 D HA 0.132 4.770 4.640 -0.003 0.000 0.216 98 D C 0.668 176.854 176.300 -0.191 0.000 1.150 98 D CA -0.122 53.628 54.000 -0.416 0.000 0.832 98 D CB -0.340 40.356 40.800 -0.173 0.000 0.992 98 D HN 0.648 nan 8.370 nan 0.000 0.502 99 Y N 0.828 121.104 120.300 -0.041 0.000 3.049 99 Y HA -0.411 4.138 4.550 -0.002 0.000 0.478 99 Y C 1.773 177.724 175.900 0.085 0.000 1.177 99 Y CA 2.047 60.199 58.100 0.087 0.000 2.663 99 Y CB -1.553 36.936 38.460 0.047 0.000 0.854 99 Y HN 0.401 nan 8.280 nan 0.000 0.525 100 K N 0.538 121.026 120.400 0.147 0.000 2.354 100 K HA 0.271 4.590 4.320 -0.003 0.000 0.194 100 K C 1.585 178.205 176.600 0.033 0.000 1.038 100 K CA 1.170 57.496 56.287 0.064 0.000 1.052 100 K CB 0.693 33.236 32.500 0.072 0.000 0.861 100 K HN 0.451 nan 8.250 nan 0.000 0.535 101 K N -0.115 120.346 120.400 0.101 0.000 2.606 101 K HA 0.079 4.398 4.320 -0.003 0.000 0.199 101 K C -0.537 176.279 176.600 0.359 0.000 1.403 101 K CA -0.318 56.076 56.287 0.178 0.000 1.011 101 K CB 0.475 33.116 32.500 0.235 0.000 1.623 101 K HN 0.180 nan 8.250 nan 0.000 0.512 102 Y N 0.015 120.489 120.300 0.290 0.000 2.576 102 Y HA 0.733 5.282 4.550 -0.001 0.000 0.346 102 Y C -1.499 174.523 175.900 0.202 0.000 1.018 102 Y CA -1.450 56.829 58.100 0.298 0.000 1.050 102 Y CB 1.503 40.047 38.460 0.140 0.000 1.280 102 Y HN -0.043 nan 8.280 nan 0.000 0.474 103 L N 3.872 125.143 121.223 0.080 0.000 2.543 103 L HA 0.554 4.893 4.340 -0.003 0.000 0.265 103 L C -2.107 174.765 176.870 0.004 0.000 0.945 103 L CA -0.680 54.041 54.840 -0.198 0.000 0.869 103 L CB 1.810 43.454 42.059 -0.692 0.000 1.294 103 L HN 0.822 nan 8.230 nan 0.000 0.405 104 L N 5.588 126.871 121.223 0.099 0.000 2.296 104 L HA 0.617 4.955 4.340 -0.003 0.000 0.286 104 L C -0.735 176.238 176.870 0.171 0.000 1.023 104 L CA -0.581 54.337 54.840 0.130 0.000 0.812 104 L CB 1.306 43.498 42.059 0.222 0.000 1.223 104 L HN 0.587 nan 8.230 nan 0.000 0.421 105 F N 1.346 121.291 119.950 -0.009 0.000 2.643 105 F HA 0.804 5.329 4.527 -0.002 0.000 0.314 105 F C -1.007 174.824 175.800 0.052 0.000 1.096 105 F CA -1.177 56.823 58.000 -0.000 0.000 0.953 105 F CB 1.202 40.159 39.000 -0.071 0.000 1.345 105 F HN 0.290 nan 8.300 nan 0.000 0.468 106 c N 2.125 120.794 118.600 0.116 0.000 2.614 106 c HA 0.753 5.321 4.570 -0.003 0.000 0.320 106 c C -0.421 173.804 174.090 0.226 0.000 1.200 106 c CA -0.801 55.541 56.329 0.021 0.000 1.700 106 c CB 1.698 44.233 42.510 0.041 0.000 2.275 106 c HN 0.854 nan 8.230 nan 0.000 0.492 107 M N 2.256 121.942 119.600 0.144 0.000 2.205 107 M HA 0.418 4.896 4.480 -0.003 0.000 0.344 107 M C -0.375 175.976 176.300 0.086 0.000 1.085 107 M CA 0.088 55.483 55.300 0.158 0.000 1.001 107 M CB 1.436 34.136 32.600 0.166 0.000 1.626 107 M HN 0.763 nan 8.290 nan 0.000 0.442 108 E N 2.480 122.727 120.200 0.078 0.000 2.212 108 E HA 0.302 4.651 4.350 -0.003 0.000 0.268 108 E C -1.030 175.597 176.600 0.045 0.000 0.902 108 E CA -0.765 55.666 56.400 0.052 0.000 0.779 108 E CB 1.275 31.004 29.700 0.048 0.000 1.172 108 E HN 0.543 nan 8.360 nan 0.000 0.409 109 N N 2.710 121.429 118.700 0.033 0.000 2.645 109 N HA 0.092 4.830 4.740 -0.003 0.000 0.233 109 N C 0.002 175.525 175.510 0.022 0.000 1.058 109 N CA -0.004 53.062 53.050 0.027 0.000 0.942 109 N CB 1.441 39.940 38.487 0.021 0.000 1.210 109 N HN 0.377 nan 8.380 nan 0.000 0.512 110 S N 1.294 117.008 115.700 0.024 0.000 2.348 110 S HA -0.196 4.272 4.470 -0.003 0.000 0.221 110 S C 2.104 176.713 174.600 0.014 0.000 1.033 110 S CA 1.300 59.511 58.200 0.019 0.000 1.010 110 S CB -0.085 63.127 63.200 0.020 0.000 0.891 110 S HN 0.686 nan 8.310 nan 0.000 0.442 111 A N 1.926 124.753 122.820 0.013 0.000 1.917 111 A HA -0.130 4.189 4.320 -0.003 0.000 0.219 111 A C 1.159 178.747 177.584 0.008 0.000 1.182 111 A CA 1.109 53.152 52.037 0.010 0.000 0.633 111 A CB -0.476 18.530 19.000 0.010 0.000 0.819 111 A HN 0.363 nan 8.150 nan 0.000 0.448 112 E N -0.157 120.048 120.200 0.008 0.000 2.442 112 E HA 0.062 4.411 4.350 -0.003 0.000 0.262 112 E C -1.153 175.449 176.600 0.003 0.000 1.004 112 E CA -0.993 55.410 56.400 0.005 0.000 0.928 112 E CB 0.317 30.020 29.700 0.004 0.000 0.937 112 E HN 0.328 nan 8.360 nan 0.000 0.446 113 P HA -0.092 nan 4.420 nan 0.000 0.213 113 P C 0.199 177.498 177.300 -0.001 0.000 1.170 113 P CA 0.746 63.846 63.100 -0.000 0.000 0.889 113 P CB 0.231 31.930 31.700 -0.002 0.000 0.782 114 E N 0.716 120.913 120.200 -0.005 0.000 2.508 114 E HA -0.112 4.236 4.350 -0.003 0.000 0.266 114 E C 0.434 177.033 176.600 -0.002 0.000 1.010 114 E CA 0.411 56.806 56.400 -0.008 0.000 0.955 114 E CB 0.211 29.901 29.700 -0.017 0.000 0.946 114 E HN 0.206 nan 8.360 nan 0.000 0.454 115 Q N 1.517 121.318 119.800 0.001 0.000 2.289 115 Q HA 0.027 4.365 4.340 -0.003 0.000 0.273 115 Q C -0.964 175.040 176.000 0.006 0.000 1.029 115 Q CA 0.293 56.101 55.803 0.008 0.000 0.896 115 Q CB 0.619 29.365 28.738 0.013 0.000 1.182 115 Q HN 0.236 nan 8.270 nan 0.000 0.385 116 S N 5.218 120.924 115.700 0.010 0.000 2.746 116 S HA 0.532 5.000 4.470 -0.003 0.000 0.273 116 S C -1.796 172.814 174.600 0.017 0.000 1.172 116 S CA -0.691 57.515 58.200 0.010 0.000 1.116 116 S CB 0.507 63.712 63.200 0.007 0.000 1.057 116 S HN 0.564 nan 8.310 nan 0.000 0.483 117 L N 5.262 126.495 121.223 0.017 0.000 2.436 117 L HA 0.720 5.058 4.340 -0.003 0.000 0.268 117 L C -1.131 175.746 176.870 0.012 0.000 0.974 117 L CA -0.462 54.388 54.840 0.017 0.000 0.826 117 L CB 2.124 44.191 42.059 0.013 0.000 1.291 117 L HN 0.454 nan 8.230 nan 0.000 0.406 118 V N 2.984 122.902 119.914 0.007 0.000 2.487 118 V HA 0.610 4.728 4.120 -0.003 0.000 0.298 118 V C -0.642 175.413 176.094 -0.065 0.000 1.028 118 V CA -0.564 61.729 62.300 -0.011 0.000 0.860 118 V CB 1.757 33.576 31.823 -0.007 0.000 0.991 118 V HN 0.850 nan 8.190 nan 0.000 0.427 119 c N 4.132 122.698 118.600 -0.057 0.000 2.614 119 c HA 0.762 5.330 4.570 -0.003 0.000 0.320 119 c C -0.239 173.781 174.090 -0.116 0.000 1.200 119 c CA -0.818 55.447 56.329 -0.107 0.000 1.700 119 c CB 1.685 44.241 42.510 0.076 0.000 2.275 119 c HN 0.902 nan 8.230 nan 0.000 0.492 120 Q N 0.361 119.848 119.800 -0.520 0.000 2.451 120 Q HA 0.561 4.899 4.340 -0.003 0.000 0.281 120 Q C -1.024 174.493 176.000 -0.805 0.000 1.099 120 Q CA -0.348 55.089 55.803 -0.609 0.000 0.806 120 Q CB 2.301 30.686 28.738 -0.588 0.000 1.419 120 Q HN 0.697 nan 8.270 nan 0.000 0.427 121 S N 1.638 116.687 115.700 -1.086 0.000 2.433 121 S HA 0.557 5.025 4.470 -0.003 0.000 0.310 121 S C -0.820 173.662 174.600 -0.196 0.000 1.097 121 S CA -0.537 57.269 58.200 -0.657 0.000 1.103 121 S CB 0.120 62.813 63.200 -0.844 0.000 0.992 121 S HN 0.394 nan 8.310 nan 0.000 0.469 122 L N 5.131 126.349 121.223 -0.008 0.000 2.325 122 L HA 0.762 5.101 4.340 -0.003 0.000 0.278 122 L C -0.306 176.805 176.870 0.401 0.000 1.023 122 L CA -1.084 53.866 54.840 0.183 0.000 0.811 122 L CB 1.770 43.856 42.059 0.044 0.000 1.249 122 L HN 0.482 nan 8.230 nan 0.000 0.431 123 V N -0.617 119.611 119.914 0.523 0.000 2.914 123 V HA 0.523 4.641 4.120 -0.003 0.000 0.314 123 V C 0.697 177.064 176.094 0.455 0.000 1.084 123 V CA -0.925 61.671 62.300 0.493 0.000 0.963 123 V CB 2.079 34.064 31.823 0.270 0.000 1.025 123 V HN 0.700 nan 8.190 nan 0.000 0.432 124 R N 1.028 121.611 120.500 0.137 0.000 2.090 124 R HA 0.109 4.447 4.340 -0.003 0.000 0.228 124 R C 0.781 177.131 176.300 0.084 0.000 1.110 124 R CA 1.536 57.525 56.100 -0.186 0.000 0.973 124 R CB -0.041 30.047 30.300 -0.353 0.000 0.869 124 R HN 0.977 nan 8.270 nan 0.000 0.440 125 T N -2.458 112.147 114.554 0.086 0.000 2.896 125 T HA 0.307 4.655 4.350 -0.003 0.000 0.297 125 T C -2.498 172.112 174.700 -0.149 0.000 1.108 125 T CA -1.758 60.338 62.100 -0.007 0.000 1.004 125 T CB 2.777 71.630 68.868 -0.026 0.000 1.159 125 T HN -0.175 nan 8.240 nan 0.000 0.499 126 P HA 0.069 nan 4.420 nan 0.000 0.252 126 P C 0.357 177.580 177.300 -0.129 0.000 1.265 126 P CA -0.031 62.889 63.100 -0.301 0.000 0.775 126 P CB -0.444 30.999 31.700 -0.428 0.000 1.128 127 E N -0.037 120.116 120.200 -0.077 0.000 2.459 127 E HA 0.012 4.360 4.350 -0.003 0.000 0.264 127 E C -0.600 175.989 176.600 -0.019 0.000 1.055 127 E CA -0.546 55.831 56.400 -0.037 0.000 0.957 127 E CB 0.450 30.142 29.700 -0.015 0.000 0.952 127 E HN -0.175 nan 8.360 nan 0.000 0.448 128 V N 3.732 123.638 119.914 -0.013 0.000 2.421 128 V HA 0.127 4.246 4.120 -0.003 0.000 0.271 128 V C -0.039 176.058 176.094 0.005 0.000 1.031 128 V CA 0.619 62.917 62.300 -0.004 0.000 1.032 128 V CB 0.014 31.834 31.823 -0.005 0.000 1.009 128 V HN 0.749 nan 8.190 nan 0.000 0.477 129 D N 3.865 124.272 120.400 0.011 0.000 2.711 129 D HA 0.065 4.703 4.640 -0.003 0.000 0.204 129 D C -0.635 175.674 176.300 0.016 0.000 1.257 129 D CA -0.367 53.643 54.000 0.017 0.000 0.808 129 D CB 2.159 42.976 40.800 0.029 0.000 1.780 129 D HN 0.601 nan 8.370 nan 0.000 0.537 130 D N 2.296 122.700 120.400 0.007 0.000 2.388 130 D HA 0.013 4.651 4.640 -0.003 0.000 0.221 130 D C 0.985 177.272 176.300 -0.022 0.000 1.133 130 D CA -0.149 53.852 54.000 0.001 0.000 0.831 130 D CB 0.306 41.108 40.800 0.003 0.000 0.962 130 D HN 0.588 nan 8.370 nan 0.000 0.502 131 E N 0.677 120.856 120.200 -0.034 0.000 2.077 131 E HA -0.205 4.144 4.350 -0.003 0.000 0.193 131 E C 1.916 178.390 176.600 -0.209 0.000 0.989 131 E CA 1.233 57.573 56.400 -0.100 0.000 0.800 131 E CB -0.013 29.641 29.700 -0.075 0.000 0.746 131 E HN 0.307 nan 8.360 nan 0.000 0.452 132 A N 0.929 123.667 122.820 -0.137 0.000 1.908 132 A HA -0.174 4.145 4.320 -0.003 0.000 0.218 132 A C 2.177 179.717 177.584 -0.073 0.000 1.181 132 A CA 1.303 53.260 52.037 -0.134 0.000 0.627 132 A CB -0.596 18.434 19.000 0.051 0.000 0.818 132 A HN 0.332 nan 8.150 nan 0.000 0.445 133 L N -1.012 120.205 121.223 -0.011 0.000 2.179 133 L HA -0.080 4.259 4.340 -0.003 0.000 0.208 133 L C 2.593 179.502 176.870 0.066 0.000 1.096 133 L CA 0.757 55.637 54.840 0.067 0.000 0.779 133 L CB -0.443 41.651 42.059 0.058 0.000 0.922 133 L HN 0.340 nan 8.230 nan 0.000 0.443 134 E N 0.500 120.694 120.200 -0.009 0.000 2.047 134 E HA -0.166 4.183 4.350 -0.003 0.000 0.191 134 E C 2.136 178.715 176.600 -0.035 0.000 0.987 134 E CA 0.931 57.316 56.400 -0.025 0.000 0.799 134 E CB -0.046 29.627 29.700 -0.045 0.000 0.752 134 E HN 0.343 nan 8.360 nan 0.000 0.449 135 K N 0.325 120.669 120.400 -0.094 0.000 2.097 135 K HA -0.126 4.193 4.320 -0.003 0.000 0.206 135 K C 2.097 178.723 176.600 0.043 0.000 1.049 135 K CA 0.619 56.845 56.287 -0.101 0.000 0.933 135 K CB -0.510 31.775 32.500 -0.358 0.000 0.717 135 K HN 0.112 nan 8.250 nan 0.000 0.442 136 F N 2.908 122.800 119.950 -0.097 0.000 2.146 136 F HA -0.145 4.379 4.527 -0.004 0.000 0.298 136 F C 1.652 177.422 175.800 -0.050 0.000 1.096 136 F CA 1.380 59.348 58.000 -0.053 0.000 1.275 136 F CB -0.170 38.806 39.000 -0.041 0.000 1.008 136 F HN -0.009 nan 8.300 nan 0.000 0.480 137 D N 0.131 120.509 120.400 -0.036 0.000 2.144 137 D HA -0.143 4.495 4.640 -0.003 0.000 0.200 137 D C 2.305 178.524 176.300 -0.136 0.000 0.978 137 D CA 0.738 54.643 54.000 -0.159 0.000 0.833 137 D CB -0.261 40.493 40.800 -0.076 0.000 0.961 137 D HN 0.193 nan 8.370 nan 0.000 0.470 138 K N 0.958 121.313 120.400 -0.075 0.000 2.026 138 K HA -0.079 4.240 4.320 -0.003 0.000 0.208 138 K C 1.926 178.487 176.600 -0.064 0.000 1.048 138 K CA 1.147 57.399 56.287 -0.058 0.000 0.929 138 K CB -0.151 32.329 32.500 -0.032 0.000 0.713 138 K HN 0.023 nan 8.250 nan 0.000 0.439 139 A N 1.203 123.989 122.820 -0.056 0.000 1.933 139 A HA -0.100 4.218 4.320 -0.003 0.000 0.218 139 A C 2.163 179.678 177.584 -0.115 0.000 1.175 139 A CA 1.146 53.154 52.037 -0.049 0.000 0.628 139 A CB -0.450 18.558 19.000 0.014 0.000 0.814 139 A HN 0.325 nan 8.150 nan 0.000 0.444 140 L N -0.920 120.169 121.223 -0.223 0.000 2.552 140 L HA -0.042 4.296 4.340 -0.003 0.000 0.227 140 L C 2.174 178.940 176.870 -0.174 0.000 1.146 140 L CA 0.491 55.174 54.840 -0.262 0.000 0.858 140 L CB -0.239 41.554 42.059 -0.444 0.000 0.969 140 L HN 0.343 nan 8.230 nan 0.000 0.451 141 K N 0.568 120.888 120.400 -0.133 0.000 2.148 141 K HA -0.084 4.235 4.320 -0.003 0.000 0.204 141 K C 2.121 178.673 176.600 -0.080 0.000 1.050 141 K CA 1.257 57.483 56.287 -0.101 0.000 0.942 141 K CB -0.086 32.367 32.500 -0.078 0.000 0.724 141 K HN 0.284 nan 8.250 nan 0.000 0.446 142 A N 1.062 123.840 122.820 -0.069 0.000 2.168 142 A HA 0.036 4.354 4.320 -0.003 0.000 0.215 142 A C 0.879 178.432 177.584 -0.051 0.000 1.152 142 A CA 0.617 52.624 52.037 -0.051 0.000 0.716 142 A CB -0.154 18.824 19.000 -0.037 0.000 0.794 142 A HN 0.094 nan 8.150 nan 0.000 0.465 143 L N 0.239 121.420 121.223 -0.070 0.000 2.334 143 L HA 0.395 4.734 4.340 -0.003 0.000 0.273 143 L C -2.460 174.366 176.870 -0.073 0.000 1.013 143 L CA -2.297 52.506 54.840 -0.062 0.000 0.816 143 L CB 1.833 43.852 42.059 -0.067 0.000 1.278 143 L HN -0.042 nan 8.230 nan 0.000 0.431 144 P HA 0.224 nan 4.420 nan 0.000 0.274 144 P C -1.026 176.248 177.300 -0.043 0.000 1.470 144 P CA -0.262 62.804 63.100 -0.057 0.000 1.001 144 P CB 0.635 32.349 31.700 0.023 0.000 1.332 145 M N 3.034 122.559 119.600 -0.124 0.000 2.238 145 M HA 0.226 4.705 4.480 -0.003 0.000 0.350 145 M C 0.735 176.940 176.300 -0.158 0.000 1.138 145 M CA -0.622 54.635 55.300 -0.072 0.000 1.040 145 M CB 0.780 33.314 32.600 -0.110 0.000 1.639 145 M HN 0.318 nan 8.290 nan 0.000 0.451 146 H N 1.573 120.619 119.070 -0.041 0.000 2.586 146 H HA 0.506 5.061 4.556 -0.002 0.000 0.273 146 H C -0.287 175.022 175.328 -0.032 0.000 0.997 146 H CA 0.137 56.165 56.048 -0.034 0.000 1.177 146 H CB 0.855 30.602 29.762 -0.025 0.000 1.471 146 H HN 0.559 nan 8.280 nan 0.000 0.538 147 I N 0.048 120.653 120.570 0.058 0.000 2.752 147 I HA 0.515 4.684 4.170 -0.003 0.000 0.295 147 I C -1.557 174.561 176.117 0.000 0.000 1.219 147 I CA -1.190 60.125 61.300 0.025 0.000 1.030 147 I CB 1.796 39.817 38.000 0.034 0.000 1.259 147 I HN -0.143 nan 8.210 nan 0.000 0.423 148 R N 5.663 126.155 120.500 -0.013 0.000 2.515 148 R HA 0.747 5.085 4.340 -0.003 0.000 0.291 148 R C -2.189 174.096 176.300 -0.026 0.000 1.046 148 R CA -0.362 55.730 56.100 -0.013 0.000 0.914 148 R CB 1.619 31.894 30.300 -0.043 0.000 1.191 148 R HN 0.524 nan 8.270 nan 0.000 0.435 149 L N 1.233 122.438 121.223 -0.029 0.000 2.370 149 L HA 0.697 5.036 4.340 -0.003 0.000 0.266 149 L C -0.555 176.164 176.870 -0.251 0.000 1.002 149 L CA -0.372 54.369 54.840 -0.164 0.000 0.818 149 L CB 2.547 44.477 42.059 -0.214 0.000 1.325 149 L HN 0.534 nan 8.230 nan 0.000 0.418 150 S N 1.025 116.473 115.700 -0.421 0.000 2.547 150 S HA 0.691 5.159 4.470 -0.003 0.000 0.281 150 S C -1.104 173.147 174.600 -0.582 0.000 1.118 150 S CA -0.487 57.495 58.200 -0.362 0.000 0.947 150 S CB 0.977 64.101 63.200 -0.127 0.000 1.053 150 S HN 0.246 nan 8.310 nan 0.000 0.482 151 F N 3.815 123.804 119.950 0.065 0.000 2.411 151 F HA 0.361 4.886 4.527 -0.002 0.000 0.350 151 F C 1.059 176.882 175.800 0.039 0.000 1.114 151 F CA -0.767 57.273 58.000 0.066 0.000 1.135 151 F CB 0.799 39.859 39.000 0.101 0.000 1.120 151 F HN 0.538 nan 8.300 nan 0.000 0.495 152 N N 4.959 123.747 118.700 0.145 0.000 2.379 152 N HA 0.230 4.968 4.740 -0.003 0.000 0.260 152 N C -2.128 173.433 175.510 0.086 0.000 1.254 152 N CA -1.745 51.352 53.050 0.077 0.000 0.958 152 N CB 0.749 39.262 38.487 0.042 0.000 1.208 152 N HN 0.148 nan 8.380 nan 0.000 0.532 153 P HA -0.116 nan 4.420 nan 0.000 0.217 153 P C -0.207 177.109 177.300 0.026 0.000 1.162 153 P CA 2.100 65.216 63.100 0.027 0.000 0.901 153 P CB -0.352 31.357 31.700 0.014 0.000 0.793 154 T N -0.929 113.645 114.554 0.033 0.000 2.738 154 T HA 0.339 4.687 4.350 -0.003 0.000 0.298 154 T C 0.066 174.786 174.700 0.033 0.000 0.962 154 T CA -0.600 61.516 62.100 0.025 0.000 0.972 154 T CB 0.452 69.333 68.868 0.021 0.000 0.928 154 T HN 0.158 nan 8.240 nan 0.000 0.474 155 Q N 3.188 123.001 119.800 0.022 0.000 2.506 155 Q HA 0.247 4.586 4.340 -0.003 0.000 0.380 155 Q C 0.665 176.675 176.000 0.017 0.000 0.867 155 Q CA -0.293 55.518 55.803 0.014 0.000 1.093 155 Q CB 0.091 28.837 28.738 0.013 0.000 1.388 155 Q HN 0.756 nan 8.270 nan 0.000 0.400 156 L N -1.711 119.523 121.223 0.019 0.000 2.084 156 L HA 0.283 4.621 4.340 -0.003 0.000 0.202 156 L C 0.579 177.503 176.870 0.091 0.000 1.074 156 L CA 0.990 55.866 54.840 0.061 0.000 0.757 156 L CB 0.043 42.158 42.059 0.093 0.000 0.918 156 L HN 0.125 nan 8.230 nan 0.000 0.444 157 E N -0.265 119.952 120.200 0.027 0.000 2.667 157 E HA 0.207 4.555 4.350 -0.003 0.000 0.386 157 E C -1.214 175.240 176.600 -0.244 0.000 1.000 157 E CA -0.268 56.051 56.400 -0.135 0.000 0.722 157 E CB 0.593 30.180 29.700 -0.189 0.000 1.529 157 E HN 0.417 nan 8.360 nan 0.000 0.390 158 E N 0.000 120.188 120.200 -0.020 0.000 2.725 158 E HA 0.000 4.348 4.350 -0.003 0.000 0.291 158 E CA 0.000 56.417 56.400 0.028 0.000 0.976 158 E CB 0.000 29.593 29.700 -0.178 0.000 0.812 158 E HN 0.000 nan 8.360 nan 0.000 0.440