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 3f90_1_F DATA FIRST_RESID 2 DATA SEQUENCE SKVLIVFGSS TGNTESIAQK LEELIAAGGH EVTLLNAADA SAENLADGYD DATA SEQUENCE AVLFGCSAWG MEDLEMQDDF LSLFEEFDRI GLAGRKVAAF ASGDQEYEHF DATA SEQUENCE CGAVPAIEER AKELGATIIA EGLKMEGDAS NDPEAVASFA EDVLKQL 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 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.686 174.600 0.143 0.000 1.055 2 S CA 0.000 58.307 58.200 0.179 0.000 1.107 2 S CB 0.000 63.202 63.200 0.002 0.000 0.593 3 K N 1.918 122.377 120.400 0.099 0.000 2.264 3 K HA 0.546 4.865 4.320 -0.002 0.000 0.277 3 K C -1.024 175.730 176.600 0.256 0.000 1.067 3 K CA -0.394 55.980 56.287 0.145 0.000 0.900 3 K CB 1.131 33.657 32.500 0.044 0.000 1.124 3 K HN 0.418 nan 8.250 nan 0.000 0.469 4 V N 4.935 124.973 119.914 0.206 0.000 2.435 4 V HA 0.289 4.408 4.120 -0.002 0.000 0.290 4 V C -0.450 175.630 176.094 -0.023 0.000 1.030 4 V CA -1.081 61.270 62.300 0.085 0.000 0.881 4 V CB 1.434 33.249 31.823 -0.013 0.000 0.983 4 V HN 0.535 nan 8.190 nan 0.000 0.445 5 L N 6.872 127.874 121.223 -0.369 0.000 2.282 5 L HA 0.638 4.977 4.340 -0.002 0.000 0.288 5 L C -0.524 176.157 176.870 -0.316 0.000 1.033 5 L CA 0.197 54.651 54.840 -0.643 0.000 0.807 5 L CB 0.983 42.192 42.059 -1.416 0.000 1.209 5 L HN 0.559 nan 8.230 nan 0.000 0.423 6 I N 6.475 126.969 120.570 -0.128 0.000 2.359 6 I HA 0.351 4.520 4.170 -0.002 0.000 0.284 6 I C -0.699 175.504 176.117 0.143 0.000 1.018 6 I CA -0.765 60.570 61.300 0.059 0.000 1.173 6 I CB 1.401 39.493 38.000 0.155 0.000 1.326 6 I HN 0.295 nan 8.210 nan 0.000 0.462 7 V N 7.098 127.050 119.914 0.064 0.000 2.472 7 V HA 0.516 4.635 4.120 -0.002 0.000 0.290 7 V C -0.363 175.912 176.094 0.301 0.000 1.037 7 V CA -0.596 61.764 62.300 0.101 0.000 0.908 7 V CB 1.225 33.080 31.823 0.053 0.000 0.985 7 V HN 0.563 nan 8.190 nan 0.000 0.454 8 F N 1.316 121.398 119.950 0.220 0.000 2.591 8 F HA 0.911 5.437 4.527 -0.002 0.000 0.309 8 F C 0.090 175.996 175.800 0.176 0.000 1.098 8 F CA -1.069 57.010 58.000 0.132 0.000 0.937 8 F CB 1.726 40.827 39.000 0.169 0.000 1.250 8 F HN 0.600 nan 8.300 nan 0.000 0.447 9 G N 1.061 109.992 108.800 0.219 0.000 2.422 9 G HA2 0.529 4.488 3.960 -0.002 0.000 0.317 9 G HA3 0.529 4.488 3.960 -0.002 0.000 0.317 9 G C -1.565 173.481 174.900 0.243 0.000 1.210 9 G CA -0.834 44.399 45.100 0.222 0.000 0.930 9 G HN 0.800 nan 8.290 nan 0.000 0.468 10 S N 0.828 116.699 115.700 0.285 0.000 2.572 10 S HA 0.542 5.011 4.470 -0.002 0.000 0.274 10 S C 0.636 175.354 174.600 0.196 0.000 1.150 10 S CA -0.581 57.785 58.200 0.276 0.000 0.944 10 S CB 1.857 65.245 63.200 0.313 0.000 1.071 10 S HN 0.429 nan 8.310 nan 0.000 0.479 11 S N 1.354 117.183 115.700 0.216 0.000 2.499 11 S HA 0.070 4.539 4.470 -0.002 0.000 0.225 11 S C 1.340 175.993 174.600 0.089 0.000 1.050 11 S CA 0.672 58.885 58.200 0.022 0.000 0.928 11 S CB 0.456 63.401 63.200 -0.424 0.000 0.803 11 S HN 0.896 nan 8.310 nan 0.000 0.506 12 T N -2.024 112.667 114.554 0.229 0.000 3.288 12 T HA 0.521 4.870 4.350 -0.002 0.000 0.293 12 T C 1.125 175.902 174.700 0.127 0.000 1.008 12 T CA 0.567 62.773 62.100 0.176 0.000 0.929 12 T CB 0.483 69.496 68.868 0.242 0.000 1.152 12 T HN 0.451 nan 8.240 nan 0.000 0.517 13 G N 2.045 110.916 108.800 0.118 0.000 2.179 13 G HA2 -0.340 3.619 3.960 -0.002 0.000 0.260 13 G HA3 -0.340 3.619 3.960 -0.002 0.000 0.260 13 G C 0.976 175.896 174.900 0.034 0.000 0.977 13 G CA 0.344 45.483 45.100 0.065 0.000 0.641 13 G HN 0.499 nan 8.290 nan 0.000 0.533 14 N N 0.468 119.203 118.700 0.057 0.000 2.109 14 N HA -0.038 4.701 4.740 -0.002 0.000 0.188 14 N C 2.262 177.781 175.510 0.014 0.000 1.034 14 N CA 1.921 54.987 53.050 0.027 0.000 0.846 14 N CB -0.757 37.745 38.487 0.026 0.000 1.010 14 N HN 0.408 nan 8.380 nan 0.000 0.425 15 T N 1.157 115.738 114.554 0.044 0.000 2.788 15 T HA -0.131 4.218 4.350 -0.002 0.000 0.268 15 T C 1.682 176.408 174.700 0.043 0.000 1.044 15 T CA 1.027 63.177 62.100 0.083 0.000 1.139 15 T CB -0.074 68.841 68.868 0.078 0.000 0.867 15 T HN 0.400 nan 8.240 nan 0.000 0.454 16 E N 0.644 120.787 120.200 -0.096 0.000 2.274 16 E HA -0.106 4.243 4.350 -0.002 0.000 0.194 16 E C 2.287 178.683 176.600 -0.341 0.000 0.996 16 E CA 0.935 57.031 56.400 -0.507 0.000 0.840 16 E CB -0.080 29.316 29.700 -0.505 0.000 0.772 16 E HN 0.427 nan 8.360 nan 0.000 0.491 17 S N 0.359 115.966 115.700 -0.155 0.000 2.355 17 S HA -0.108 4.361 4.470 -0.002 0.000 0.222 17 S C 1.991 176.517 174.600 -0.123 0.000 1.031 17 S CA 0.982 59.114 58.200 -0.114 0.000 0.993 17 S CB -0.283 62.883 63.200 -0.057 0.000 0.859 17 S HN 0.373 nan 8.310 nan 0.000 0.453 18 I N 1.976 122.483 120.570 -0.105 0.000 2.286 18 I HA -0.129 4.040 4.170 -0.002 0.000 0.248 18 I C 2.928 178.880 176.117 -0.274 0.000 1.115 18 I CA 1.120 62.328 61.300 -0.153 0.000 1.392 18 I CB -0.645 37.290 38.000 -0.108 0.000 1.065 18 I HN 0.415 nan 8.210 nan 0.000 0.418 19 A N 0.399 123.067 122.820 -0.254 0.000 1.933 19 A HA -0.250 4.069 4.320 -0.002 0.000 0.218 19 A C 2.270 179.730 177.584 -0.207 0.000 1.175 19 A CA 1.567 53.440 52.037 -0.272 0.000 0.628 19 A CB -0.561 18.348 19.000 -0.152 0.000 0.814 19 A HN 0.470 nan 8.150 nan 0.000 0.444 20 Q N -0.910 118.770 119.800 -0.201 0.000 2.050 20 Q HA -0.192 4.147 4.340 -0.002 0.000 0.202 20 Q C 2.164 178.106 176.000 -0.096 0.000 0.980 20 Q CA 1.808 57.534 55.803 -0.128 0.000 0.840 20 Q CB -0.157 28.512 28.738 -0.116 0.000 0.898 20 Q HN 0.507 nan 8.270 nan 0.000 0.424 21 K N 0.779 121.114 120.400 -0.108 0.000 2.217 21 K HA -0.032 4.287 4.320 -0.002 0.000 0.202 21 K C 1.684 178.233 176.600 -0.085 0.000 1.051 21 K CA 0.770 57.008 56.287 -0.081 0.000 0.952 21 K CB -0.090 32.365 32.500 -0.075 0.000 0.736 21 K HN 0.131 nan 8.250 nan 0.000 0.453 22 L N 0.328 121.470 121.223 -0.134 0.000 2.093 22 L HA -0.147 4.192 4.340 -0.002 0.000 0.208 22 L C 2.442 179.267 176.870 -0.075 0.000 1.085 22 L CA 1.582 56.347 54.840 -0.125 0.000 0.755 22 L CB -0.388 41.526 42.059 -0.243 0.000 0.904 22 L HN 0.401 nan 8.230 nan 0.000 0.435 23 E N 0.493 120.654 120.200 -0.065 0.000 2.038 23 E HA -0.312 4.037 4.350 -0.002 0.000 0.195 23 E C 2.075 178.669 176.600 -0.010 0.000 1.000 23 E CA 1.674 58.061 56.400 -0.022 0.000 0.803 23 E CB -0.070 29.625 29.700 -0.009 0.000 0.750 23 E HN 0.412 nan 8.360 nan 0.000 0.448 24 E N 0.310 120.498 120.200 -0.020 0.000 2.070 24 E HA -0.233 4.116 4.350 -0.002 0.000 0.197 24 E C 2.292 178.889 176.600 -0.005 0.000 1.004 24 E CA 1.422 57.815 56.400 -0.011 0.000 0.805 24 E CB -0.127 29.562 29.700 -0.018 0.000 0.744 24 E HN 0.369 nan 8.360 nan 0.000 0.451 25 L N 0.497 121.713 121.223 -0.012 0.000 2.005 25 L HA -0.162 4.177 4.340 -0.002 0.000 0.207 25 L C 2.682 179.558 176.870 0.011 0.000 1.072 25 L CA 0.950 55.787 54.840 -0.005 0.000 0.744 25 L CB -0.364 41.687 42.059 -0.013 0.000 0.895 25 L HN 0.230 nan 8.230 nan 0.000 0.433 26 I N -0.024 120.553 120.570 0.012 0.000 2.394 26 I HA -0.239 3.930 4.170 -0.002 0.000 0.251 26 I C 2.659 178.839 176.117 0.104 0.000 1.136 26 I CA 1.051 62.381 61.300 0.050 0.000 1.425 26 I CB -0.383 37.622 38.000 0.008 0.000 1.079 26 I HN 0.208 nan 8.210 nan 0.000 0.425 27 A N 0.566 123.423 122.820 0.060 0.000 2.016 27 A HA 0.098 4.417 4.320 -0.002 0.000 0.217 27 A C 2.424 180.022 177.584 0.023 0.000 1.162 27 A CA 1.149 53.218 52.037 0.054 0.000 0.662 27 A CB -0.436 18.586 19.000 0.037 0.000 0.812 27 A HN 0.384 nan 8.150 nan 0.000 0.450 28 A N -0.560 122.271 122.820 0.017 0.000 2.209 28 A HA 0.266 4.585 4.320 -0.002 0.000 0.212 28 A C 1.896 179.477 177.584 -0.004 0.000 1.158 28 A CA 1.223 53.261 52.037 0.002 0.000 0.742 28 A CB -0.692 18.309 19.000 0.002 0.000 0.790 28 A HN 0.671 nan 8.150 nan 0.000 0.472 29 G N -1.860 106.950 108.800 0.018 0.000 3.141 29 G HA2 0.385 4.344 3.960 -0.002 0.000 0.218 29 G HA3 0.385 4.344 3.960 -0.002 0.000 0.218 29 G C 1.041 175.836 174.900 -0.176 0.000 1.170 29 G CA 0.398 45.500 45.100 0.005 0.000 0.769 29 G HN 1.488 nan 8.290 nan 0.000 0.546 30 G N -0.114 108.597 108.800 -0.148 0.000 2.136 30 G HA2 -0.239 3.720 3.960 -0.002 0.000 0.242 30 G HA3 -0.239 3.720 3.960 -0.002 0.000 0.242 30 G C 0.188 174.908 174.900 -0.300 0.000 0.989 30 G CA 0.122 45.091 45.100 -0.217 0.000 0.682 30 G HN 0.611 nan 8.290 nan 0.000 0.522 31 H N 0.284 119.355 119.070 0.002 0.000 2.544 31 H HA 0.440 4.995 4.556 -0.002 0.000 0.342 31 H C -0.008 175.331 175.328 0.018 0.000 1.185 31 H CA -0.415 55.638 56.048 0.009 0.000 1.264 31 H CB 1.048 30.815 29.762 0.008 0.000 1.607 31 H HN 0.413 nan 8.280 nan 0.000 0.550 32 E N 1.959 122.262 120.200 0.171 0.000 2.046 32 E HA 0.284 4.634 4.350 -0.002 0.000 0.279 32 E C -0.281 176.400 176.600 0.134 0.000 0.989 32 E CA -0.563 55.906 56.400 0.115 0.000 0.798 32 E CB 1.295 31.045 29.700 0.084 0.000 1.086 32 E HN 0.256 nan 8.360 nan 0.000 0.399 33 V N 0.649 120.631 119.914 0.113 0.000 2.713 33 V HA 0.588 4.707 4.120 -0.002 0.000 0.307 33 V C 0.159 176.325 176.094 0.120 0.000 1.052 33 V CA -0.651 61.714 62.300 0.108 0.000 0.967 33 V CB 1.802 33.664 31.823 0.066 0.000 1.019 33 V HN 0.446 nan 8.190 nan 0.000 0.459 34 T N 5.016 119.643 114.554 0.122 0.000 2.906 34 T HA 0.495 4.844 4.350 -0.002 0.000 0.302 34 T C -0.779 173.963 174.700 0.071 0.000 1.002 34 T CA -0.225 61.950 62.100 0.125 0.000 0.988 34 T CB 1.016 70.029 68.868 0.241 0.000 0.972 34 T HN 0.574 nan 8.240 nan 0.000 0.447 35 L N 4.256 125.544 121.223 0.108 0.000 2.350 35 L HA 0.701 5.040 4.340 -0.002 0.000 0.275 35 L C -0.580 176.404 176.870 0.189 0.000 1.099 35 L CA -0.686 54.260 54.840 0.177 0.000 0.808 35 L CB 0.975 43.147 42.059 0.188 0.000 1.149 35 L HN 0.638 nan 8.230 nan 0.000 0.442 36 L N 4.697 126.058 121.223 0.229 0.000 2.614 36 L HA 0.384 4.723 4.340 -0.002 0.000 0.264 36 L C -0.959 175.629 176.870 -0.471 0.000 0.940 36 L CA -0.417 54.419 54.840 -0.007 0.000 0.903 36 L CB 1.485 43.516 42.059 -0.047 0.000 1.306 36 L HN 0.620 nan 8.230 nan 0.000 0.410 37 N N 3.243 121.556 118.700 -0.645 0.000 2.470 37 N HA 0.189 4.928 4.740 -0.002 0.000 0.268 37 N C 0.908 176.124 175.510 -0.489 0.000 1.136 37 N CA 0.806 53.193 53.050 -1.104 0.000 0.961 37 N CB 2.087 40.305 38.487 -0.448 0.000 1.067 37 N HN 0.852 nan 8.380 nan 0.000 0.468 38 A N 4.520 127.106 122.820 -0.389 0.000 1.958 38 A HA -0.211 4.108 4.320 -0.002 0.000 0.221 38 A C 2.074 179.611 177.584 -0.079 0.000 1.178 38 A CA 2.203 54.181 52.037 -0.098 0.000 0.642 38 A CB -0.925 18.139 19.000 0.106 0.000 0.816 38 A HN 0.819 nan 8.150 nan 0.000 0.453 39 A N -0.668 122.103 122.820 -0.081 0.000 2.076 39 A HA -0.160 4.159 4.320 -0.002 0.000 0.220 39 A C 1.517 179.074 177.584 -0.045 0.000 1.160 39 A CA 1.817 53.825 52.037 -0.047 0.000 0.653 39 A CB -0.353 18.629 19.000 -0.031 0.000 0.801 39 A HN 0.529 nan 8.150 nan 0.000 0.455 40 D N -0.580 119.781 120.400 -0.065 0.000 2.392 40 D HA 0.293 4.932 4.640 -0.002 0.000 0.206 40 D C 0.898 177.177 176.300 -0.035 0.000 1.046 40 D CA 0.729 54.704 54.000 -0.042 0.000 0.865 40 D CB -0.139 40.638 40.800 -0.039 0.000 0.969 40 D HN 0.405 nan 8.370 nan 0.000 0.509 41 A N 0.615 123.407 122.820 -0.046 0.000 2.445 41 A HA 0.381 4.700 4.320 -0.002 0.000 0.242 41 A C 0.324 177.898 177.584 -0.016 0.000 1.075 41 A CA 0.050 52.070 52.037 -0.029 0.000 0.777 41 A CB 0.484 19.466 19.000 -0.029 0.000 1.013 41 A HN -0.035 nan 8.150 nan 0.000 0.493 42 S N 0.966 116.663 115.700 -0.004 0.000 2.474 42 S HA 0.469 4.938 4.470 -0.002 0.000 0.321 42 S C 1.230 175.832 174.600 0.003 0.000 1.080 42 S CA -0.039 58.159 58.200 -0.003 0.000 1.106 42 S CB 1.569 64.770 63.200 0.001 0.000 0.984 42 S HN 1.095 nan 8.310 nan 0.000 0.464 43 A N 2.599 125.418 122.820 -0.002 0.000 1.908 43 A HA -0.081 4.238 4.320 -0.002 0.000 0.218 43 A C 1.107 178.691 177.584 0.001 0.000 1.181 43 A CA 1.190 53.228 52.037 0.002 0.000 0.627 43 A CB -0.523 18.475 19.000 -0.003 0.000 0.818 43 A HN 0.712 nan 8.150 nan 0.000 0.445 44 E N 1.531 121.731 120.200 -0.001 0.000 2.752 44 E HA -0.048 4.301 4.350 -0.002 0.000 0.241 44 E C -0.097 176.507 176.600 0.008 0.000 1.016 44 E CA 0.449 56.849 56.400 -0.000 0.000 0.952 44 E CB -0.741 28.958 29.700 -0.002 0.000 0.921 44 E HN 0.373 nan 8.360 nan 0.000 0.515 45 N N 3.118 121.823 118.700 0.007 0.000 2.716 45 N HA -0.251 4.488 4.740 -0.002 0.000 0.250 45 N C 0.464 175.998 175.510 0.040 0.000 1.033 45 N CA 0.780 53.840 53.050 0.018 0.000 0.727 45 N CB -0.955 37.539 38.487 0.013 0.000 0.950 45 N HN 0.464 nan 8.380 nan 0.000 0.541 46 L N 0.062 121.309 121.223 0.040 0.000 2.093 46 L HA 0.050 4.389 4.340 -0.002 0.000 0.208 46 L C 2.164 179.109 176.870 0.124 0.000 1.085 46 L CA 2.421 57.298 54.840 0.063 0.000 0.755 46 L CB -0.405 41.670 42.059 0.027 0.000 0.904 46 L HN 0.347 nan 8.230 nan 0.000 0.435 47 A N -1.715 121.164 122.820 0.097 0.000 2.169 47 A HA 0.013 4.332 4.320 -0.002 0.000 0.212 47 A C 0.508 178.217 177.584 0.209 0.000 1.153 47 A CA -0.018 52.111 52.037 0.154 0.000 0.756 47 A CB -0.725 18.313 19.000 0.063 0.000 0.813 47 A HN 0.407 nan 8.150 nan 0.000 0.471 48 D N 0.014 120.483 120.400 0.116 0.000 2.520 48 D HA 0.371 5.010 4.640 -0.002 0.000 0.243 48 D C 1.288 177.574 176.300 -0.023 0.000 1.160 48 D CA 1.853 55.880 54.000 0.044 0.000 0.877 48 D CB 0.303 41.113 40.800 0.017 0.000 1.150 48 D HN 0.449 nan 8.370 nan 0.000 0.494 49 G N 1.781 110.539 108.800 -0.070 0.000 2.194 49 G HA2 -0.269 3.690 3.960 -0.002 0.000 0.236 49 G HA3 -0.269 3.690 3.960 -0.002 0.000 0.236 49 G C -0.126 174.597 174.900 -0.295 0.000 0.987 49 G CA -0.344 44.634 45.100 -0.203 0.000 0.635 49 G HN 0.480 nan 8.290 nan 0.000 0.520 50 Y N 1.081 121.372 120.300 -0.015 0.000 2.341 50 Y HA 0.457 5.007 4.550 0.000 0.000 0.337 50 Y C 1.143 177.030 175.900 -0.022 0.000 1.014 50 Y CA -0.680 57.407 58.100 -0.020 0.000 1.111 50 Y CB 1.426 39.866 38.460 -0.033 0.000 1.194 50 Y HN -0.012 nan 8.280 nan 0.000 0.462 51 D N 2.071 122.550 120.400 0.132 0.000 2.183 51 D HA 0.045 4.684 4.640 -0.002 0.000 0.203 51 D C 0.254 176.582 176.300 0.047 0.000 0.969 51 D CA 0.932 54.969 54.000 0.061 0.000 0.842 51 D CB 0.379 41.197 40.800 0.029 0.000 0.957 51 D HN 0.505 nan 8.370 nan 0.000 0.484 52 A N 0.058 122.909 122.820 0.052 0.000 2.515 52 A HA 0.560 4.879 4.320 -0.002 0.000 0.298 52 A C -1.169 176.382 177.584 -0.054 0.000 1.059 52 A CA -0.556 51.480 52.037 -0.002 0.000 0.698 52 A CB 2.128 21.102 19.000 -0.043 0.000 1.289 52 A HN -0.105 nan 8.150 nan 0.000 0.404 53 V N 2.523 122.382 119.914 -0.092 0.000 2.483 53 V HA 0.417 4.536 4.120 -0.002 0.000 0.297 53 V C -0.601 175.348 176.094 -0.241 0.000 1.027 53 V CA -0.267 61.867 62.300 -0.276 0.000 0.855 53 V CB 1.337 32.930 31.823 -0.384 0.000 0.995 53 V HN 0.735 nan 8.190 nan 0.000 0.424 54 L N 5.226 126.328 121.223 -0.202 0.000 2.272 54 L HA 0.593 4.932 4.340 -0.002 0.000 0.289 54 L C -0.916 175.950 176.870 -0.007 0.000 1.032 54 L CA -0.189 54.703 54.840 0.088 0.000 0.810 54 L CB 1.090 43.338 42.059 0.316 0.000 1.205 54 L HN 0.461 nan 8.230 nan 0.000 0.422 55 F N 1.067 121.157 119.950 0.233 0.000 2.420 55 F HA 0.607 5.133 4.527 -0.001 0.000 0.342 55 F C 0.920 176.324 175.800 -0.660 0.000 1.113 55 F CA -0.528 57.516 58.000 0.072 0.000 1.059 55 F CB 1.833 41.047 39.000 0.356 0.000 1.128 55 F HN 0.400 nan 8.300 nan 0.000 0.475 56 G N 1.416 109.724 108.800 -0.820 0.000 2.530 56 G HA2 0.534 4.493 3.960 -0.002 0.000 0.316 56 G HA3 0.534 4.493 3.960 -0.002 0.000 0.316 56 G C -2.003 172.348 174.900 -0.915 0.000 1.298 56 G CA -0.652 43.494 45.100 -1.590 0.000 0.948 56 G HN 0.849 nan 8.290 nan 0.000 0.486 57 C N 2.724 121.529 119.300 -0.825 0.000 2.817 57 C HA 0.685 5.144 4.460 -0.002 0.000 0.385 57 C C 0.424 175.181 174.990 -0.388 0.000 1.050 57 C CA -0.650 57.968 59.018 -0.667 0.000 1.245 57 C CB 0.249 27.296 27.740 -1.155 0.000 1.706 57 C HN 1.080 nan 8.230 nan 0.000 0.488 58 S N 4.383 119.973 115.700 -0.182 0.000 2.632 58 S HA 0.833 5.302 4.470 -0.002 0.000 0.267 58 S C 0.040 174.532 174.600 -0.180 0.000 1.276 58 S CA 0.004 58.088 58.200 -0.193 0.000 0.998 58 S CB 1.514 64.662 63.200 -0.088 0.000 0.953 58 S HN 1.697 nan 8.310 nan 0.000 0.547 59 A N 0.158 122.748 122.820 -0.384 0.000 2.337 59 A HA 0.719 5.038 4.320 -0.002 0.000 0.331 59 A C -1.039 176.197 177.584 -0.579 0.000 1.137 59 A CA -0.978 50.879 52.037 -0.302 0.000 0.807 59 A CB 0.481 19.319 19.000 -0.270 0.000 1.250 59 A HN 0.999 nan 8.150 nan 0.000 0.468 60 W N 1.165 122.355 121.300 -0.184 0.000 1.832 60 W HA 0.413 5.072 4.660 -0.002 0.000 0.297 60 W C 0.747 177.168 176.519 -0.163 0.000 0.891 60 W CA -0.084 57.148 57.345 -0.189 0.000 2.000 60 W CB 0.642 30.026 29.460 -0.126 0.000 1.081 60 W HN 0.938 nan 8.180 nan 0.000 0.499 61 G N 0.607 109.389 108.800 -0.031 0.000 2.367 61 G HA2 0.426 4.385 3.960 -0.002 0.000 0.314 61 G HA3 0.426 4.385 3.960 -0.002 0.000 0.314 61 G C 0.220 175.139 174.900 0.031 0.000 1.130 61 G CA -0.344 44.753 45.100 -0.004 0.000 0.864 61 G HN -0.019 nan 8.290 nan 0.000 0.486 62 M N 0.863 120.519 119.600 0.095 0.000 2.095 62 M HA 0.103 4.582 4.480 -0.002 0.000 0.257 62 M C 2.352 178.771 176.300 0.199 0.000 1.089 62 M CA 1.821 57.226 55.300 0.176 0.000 1.138 62 M CB -0.161 32.526 32.600 0.145 0.000 1.303 62 M HN 0.693 nan 8.290 nan 0.000 0.422 63 E N -0.780 119.510 120.200 0.149 0.000 2.075 63 E HA 0.049 4.398 4.350 -0.002 0.000 0.190 63 E C -0.149 176.609 176.600 0.263 0.000 0.969 63 E CA 0.622 57.122 56.400 0.166 0.000 0.815 63 E CB 0.004 29.766 29.700 0.103 0.000 0.776 63 E HN 0.358 nan 8.360 nan 0.000 0.457 64 D N 0.128 120.587 120.400 0.098 0.000 2.384 64 D HA 0.192 4.831 4.640 -0.002 0.000 0.250 64 D C -0.639 175.364 176.300 -0.495 0.000 1.029 64 D CA -0.698 53.241 54.000 -0.102 0.000 0.990 64 D CB 1.026 41.785 40.800 -0.069 0.000 1.175 64 D HN -0.083 nan 8.370 nan 0.000 0.532 65 L N 1.233 121.975 121.223 -0.803 0.000 2.418 65 L HA 0.226 4.565 4.340 -0.002 0.000 0.274 65 L C -0.342 176.362 176.870 -0.277 0.000 1.135 65 L CA 0.464 54.934 54.840 -0.617 0.000 0.870 65 L CB 0.036 41.803 42.059 -0.487 0.000 1.154 65 L HN 0.502 nan 8.230 nan 0.000 0.462 66 E N 6.095 126.183 120.200 -0.187 0.000 2.373 66 E HA 0.247 4.596 4.350 -0.002 0.000 0.251 66 E C -0.702 175.878 176.600 -0.033 0.000 0.923 66 E CA -0.619 55.733 56.400 -0.081 0.000 0.798 66 E CB 1.152 30.839 29.700 -0.022 0.000 1.303 66 E HN 0.719 nan 8.360 nan 0.000 0.412 67 M N 1.960 121.527 119.600 -0.055 0.000 2.245 67 M HA -0.009 4.471 4.480 -0.002 0.000 0.312 67 M C 0.732 177.099 176.300 0.112 0.000 1.070 67 M CA 0.520 55.811 55.300 -0.015 0.000 1.162 67 M CB 0.426 33.008 32.600 -0.030 0.000 1.448 67 M HN 0.469 nan 8.290 nan 0.000 0.446 68 Q N 1.559 121.470 119.800 0.185 0.000 2.428 68 Q HA -0.120 4.219 4.340 -0.002 0.000 0.276 68 Q C 0.081 176.137 176.000 0.093 0.000 1.059 68 Q CA 0.572 56.494 55.803 0.198 0.000 0.923 68 Q CB 0.736 29.610 28.738 0.227 0.000 1.283 68 Q HN 0.761 nan 8.270 nan 0.000 0.447 69 D N 1.739 122.132 120.400 -0.011 0.000 2.117 69 D HA -0.174 4.465 4.640 -0.002 0.000 0.197 69 D C 0.774 177.085 176.300 0.017 0.000 0.987 69 D CA 1.660 55.649 54.000 -0.018 0.000 0.829 69 D CB 0.341 41.093 40.800 -0.079 0.000 0.961 69 D HN 0.528 nan 8.370 nan 0.000 0.460 70 D N -0.617 119.803 120.400 0.032 0.000 2.117 70 D HA -0.156 4.483 4.640 -0.002 0.000 0.198 70 D C 1.758 178.106 176.300 0.080 0.000 0.982 70 D CA 0.590 54.614 54.000 0.039 0.000 0.828 70 D CB -0.466 40.354 40.800 0.034 0.000 0.967 70 D HN 0.293 nan 8.370 nan 0.000 0.464 71 F N 1.218 121.168 119.950 0.001 0.000 2.259 71 F HA -0.095 4.431 4.527 -0.002 0.000 0.298 71 F C 2.041 177.861 175.800 0.033 0.000 1.088 71 F CA 0.361 58.377 58.000 0.026 0.000 1.358 71 F CB -0.037 38.970 39.000 0.013 0.000 1.040 71 F HN -0.135 nan 8.300 nan 0.000 0.505 72 L N 0.057 121.353 121.223 0.122 0.000 2.042 72 L HA -0.209 4.131 4.340 -0.002 0.000 0.210 72 L C 2.309 179.176 176.870 -0.004 0.000 1.076 72 L CA 2.204 57.081 54.840 0.062 0.000 0.749 72 L CB -1.326 40.764 42.059 0.052 0.000 0.893 72 L HN 0.071 nan 8.230 nan 0.000 0.432 73 S N -0.538 115.145 115.700 -0.028 0.000 2.419 73 S HA -0.138 4.331 4.470 -0.002 0.000 0.233 73 S C 1.764 176.318 174.600 -0.077 0.000 1.016 73 S CA 1.413 59.586 58.200 -0.045 0.000 0.974 73 S CB -0.458 62.721 63.200 -0.035 0.000 0.786 73 S HN 0.477 nan 8.310 nan 0.000 0.492 74 L N 0.174 121.314 121.223 -0.137 0.000 2.307 74 L HA 0.345 4.684 4.340 -0.002 0.000 0.211 74 L C 1.641 178.431 176.870 -0.132 0.000 1.099 74 L CA 1.043 55.794 54.840 -0.148 0.000 0.816 74 L CB -0.474 41.451 42.059 -0.225 0.000 0.952 74 L HN 0.257 nan 8.230 nan 0.000 0.455 75 F N 0.391 120.044 119.950 -0.494 0.000 2.456 75 F HA -0.014 4.512 4.527 -0.002 0.000 0.298 75 F C 2.076 177.634 175.800 -0.403 0.000 1.104 75 F CA 1.139 58.701 58.000 -0.730 0.000 1.435 75 F CB -0.005 38.558 39.000 -0.728 0.000 1.078 75 F HN 0.190 nan 8.300 nan 0.000 0.546 76 E N -0.093 119.947 120.200 -0.267 0.000 2.358 76 E HA -0.111 4.238 4.350 -0.002 0.000 0.195 76 E C 1.105 177.587 176.600 -0.197 0.000 1.010 76 E CA 0.927 57.178 56.400 -0.248 0.000 0.856 76 E CB -0.059 29.575 29.700 -0.111 0.000 0.795 76 E HN 0.566 nan 8.360 nan 0.000 0.504 77 E N -0.395 119.731 120.200 -0.122 0.000 2.558 77 E HA 0.042 4.391 4.350 -0.002 0.000 0.205 77 E C 0.525 177.138 176.600 0.021 0.000 1.006 77 E CA -0.303 56.066 56.400 -0.051 0.000 0.961 77 E CB 0.234 29.915 29.700 -0.031 0.000 1.044 77 E HN 0.139 nan 8.360 nan 0.000 0.465 78 F N 3.258 123.031 119.950 -0.295 0.000 2.225 78 F HA -0.239 4.287 4.527 -0.001 0.000 0.302 78 F C 2.129 177.828 175.800 -0.167 0.000 1.068 78 F CA 1.632 59.472 58.000 -0.267 0.000 1.327 78 F CB -0.248 38.495 39.000 -0.429 0.000 1.043 78 F HN 0.201 nan 8.300 nan 0.000 0.506 79 D N -0.368 120.032 120.400 -0.001 0.000 2.309 79 D HA -0.190 4.449 4.640 -0.002 0.000 0.212 79 D C 1.696 177.978 176.300 -0.031 0.000 0.968 79 D CA 0.900 54.883 54.000 -0.028 0.000 0.882 79 D CB -0.462 40.313 40.800 -0.042 0.000 0.918 79 D HN 0.347 nan 8.370 nan 0.000 0.503 80 R N -0.163 120.320 120.500 -0.030 0.000 2.308 80 R HA 0.301 4.641 4.340 -0.002 0.000 0.202 80 R C 2.428 178.713 176.300 -0.026 0.000 0.898 80 R CA -0.142 55.943 56.100 -0.025 0.000 1.046 80 R CB 0.266 30.554 30.300 -0.020 0.000 1.026 80 R HN 0.232 nan 8.270 nan 0.000 0.512 81 I N 0.832 121.374 120.570 -0.048 0.000 2.315 81 I HA -0.063 4.106 4.170 -0.002 0.000 0.248 81 I C 0.943 177.045 176.117 -0.025 0.000 1.117 81 I CA 1.224 62.496 61.300 -0.045 0.000 1.404 81 I CB -0.387 37.549 38.000 -0.107 0.000 1.071 81 I HN 0.330 nan 8.210 nan 0.000 0.419 82 G N 1.491 110.271 108.800 -0.033 0.000 2.545 82 G HA2 -0.204 3.755 3.960 -0.002 0.000 0.279 82 G HA3 -0.204 3.755 3.960 -0.002 0.000 0.279 82 G C 0.309 175.204 174.900 -0.008 0.000 1.131 82 G CA -0.288 44.803 45.100 -0.014 0.000 1.100 82 G HN 0.313 nan 8.290 nan 0.000 0.525 83 L N -0.103 121.105 121.223 -0.025 0.000 2.558 83 L HA 0.327 4.666 4.340 -0.002 0.000 0.225 83 L C 2.128 179.006 176.870 0.013 0.000 1.128 83 L CA 0.533 55.369 54.840 -0.007 0.000 0.868 83 L CB 0.036 42.070 42.059 -0.041 0.000 1.006 83 L HN 0.679 nan 8.230 nan 0.000 0.454 84 A N 0.744 123.568 122.820 0.008 0.000 2.513 84 A HA 0.339 4.659 4.320 -0.002 0.000 0.274 84 A C 1.434 179.029 177.584 0.018 0.000 1.115 84 A CA 0.874 52.919 52.037 0.014 0.000 0.792 84 A CB -0.695 18.310 19.000 0.008 0.000 1.053 84 A HN 0.607 nan 8.150 nan 0.000 0.515 85 G N 2.490 111.304 108.800 0.024 0.000 2.195 85 G HA2 -0.232 3.727 3.960 -0.002 0.000 0.246 85 G HA3 -0.232 3.727 3.960 -0.002 0.000 0.246 85 G C 0.421 175.338 174.900 0.028 0.000 0.984 85 G CA 0.353 45.467 45.100 0.023 0.000 0.633 85 G HN 0.876 nan 8.290 nan 0.000 0.525 86 R N 0.939 121.460 120.500 0.035 0.000 2.410 86 R HA 0.469 4.808 4.340 -0.002 0.000 0.288 86 R C 0.318 176.648 176.300 0.049 0.000 1.051 86 R CA -0.505 55.620 56.100 0.041 0.000 1.021 86 R CB 0.760 31.088 30.300 0.047 0.000 1.032 86 R HN 0.241 nan 8.270 nan 0.000 0.481 87 K N 1.461 121.886 120.400 0.041 0.000 2.382 87 K HA 0.227 4.546 4.320 -0.002 0.000 0.275 87 K C -0.525 176.115 176.600 0.067 0.000 1.009 87 K CA -0.070 56.242 56.287 0.043 0.000 0.970 87 K CB 0.820 33.328 32.500 0.014 0.000 0.934 87 K HN 0.165 nan 8.250 nan 0.000 0.479 88 V N 1.070 121.047 119.914 0.104 0.000 2.888 88 V HA 0.668 4.787 4.120 -0.002 0.000 0.309 88 V C -1.029 175.188 176.094 0.205 0.000 1.114 88 V CA -0.895 61.514 62.300 0.182 0.000 0.940 88 V CB 1.925 33.913 31.823 0.275 0.000 1.021 88 V HN 0.961 nan 8.190 nan 0.000 0.426 89 A N 2.765 125.749 122.820 0.272 0.000 2.515 89 A HA 1.069 5.388 4.320 -0.002 0.000 0.296 89 A C -0.758 177.130 177.584 0.507 0.000 1.094 89 A CA -0.193 52.063 52.037 0.366 0.000 0.718 89 A CB 2.115 21.293 19.000 0.297 0.000 1.307 89 A HN 1.801 nan 8.150 nan 0.000 0.408 90 A N 0.244 123.361 122.820 0.495 0.000 2.475 90 A HA 0.947 5.266 4.320 -0.002 0.000 0.301 90 A C -0.847 176.788 177.584 0.086 0.000 1.059 90 A CA -0.460 51.741 52.037 0.274 0.000 0.710 90 A CB 0.820 19.904 19.000 0.139 0.000 1.288 90 A HN 1.967 nan 8.150 nan 0.000 0.408 91 F N -1.106 118.736 119.950 -0.180 0.000 2.664 91 F HA 0.971 5.497 4.527 -0.002 0.000 0.317 91 F C -0.296 175.327 175.800 -0.294 0.000 1.108 91 F CA -0.848 56.909 58.000 -0.404 0.000 0.957 91 F CB 1.424 40.100 39.000 -0.540 0.000 1.365 91 F HN 1.302 nan 8.300 nan 0.000 0.475 92 A N 0.653 123.373 122.820 -0.168 0.000 2.599 92 A HA 0.638 4.957 4.320 -0.002 0.000 0.294 92 A C -1.598 175.870 177.584 -0.192 0.000 1.055 92 A CA -0.390 51.496 52.037 -0.251 0.000 0.683 92 A CB 1.094 19.872 19.000 -0.371 0.000 1.278 92 A HN 1.170 nan 8.150 nan 0.000 0.412 93 S N -0.471 115.124 115.700 -0.175 0.000 2.565 93 S HA 0.863 5.332 4.470 -0.002 0.000 0.290 93 S C 0.263 174.706 174.600 -0.261 0.000 1.150 93 S CA 0.428 58.530 58.200 -0.162 0.000 1.058 93 S CB 1.291 64.444 63.200 -0.079 0.000 1.032 93 S HN 2.192 nan 8.310 nan 0.000 0.510 94 G N 1.651 110.322 108.800 -0.216 0.000 2.682 94 G HA2 0.478 4.437 3.960 -0.002 0.000 0.303 94 G HA3 0.478 4.437 3.960 -0.002 0.000 0.303 94 G C -2.162 172.818 174.900 0.134 0.000 1.341 94 G CA -0.437 44.548 45.100 -0.192 0.000 0.784 94 G HN 0.591 nan 8.290 nan 0.000 0.497 95 D N -0.653 119.917 120.400 0.284 0.000 2.696 95 D HA 0.287 4.926 4.640 -0.002 0.000 0.251 95 D C 0.965 177.490 176.300 0.375 0.000 1.188 95 D CA -0.413 53.788 54.000 0.334 0.000 0.876 95 D CB 2.406 43.412 40.800 0.343 0.000 1.334 95 D HN 0.359 nan 8.370 nan 0.000 0.540 96 Q N 1.580 121.393 119.800 0.021 0.000 2.291 96 Q HA -0.111 4.228 4.340 -0.002 0.000 0.206 96 Q C 0.658 176.591 176.000 -0.113 0.000 0.976 96 Q CA 0.923 56.548 55.803 -0.298 0.000 0.875 96 Q CB 0.382 28.794 28.738 -0.542 0.000 0.927 96 Q HN 0.580 nan 8.270 nan 0.000 0.450 97 E N -0.329 119.815 120.200 -0.093 0.000 2.526 97 E HA -0.058 4.291 4.350 -0.002 0.000 0.198 97 E C -0.629 175.769 176.600 -0.337 0.000 1.091 97 E CA 0.218 56.492 56.400 -0.210 0.000 0.880 97 E CB 0.200 29.744 29.700 -0.260 0.000 0.873 97 E HN 0.281 nan 8.360 nan 0.000 0.527 98 Y N -0.435 119.858 120.300 -0.012 0.000 2.587 98 Y HA 0.132 4.681 4.550 -0.001 0.000 0.337 98 Y C 1.345 177.241 175.900 -0.006 0.000 1.065 98 Y CA -0.734 57.369 58.100 0.005 0.000 1.126 98 Y CB 1.230 39.702 38.460 0.020 0.000 1.279 98 Y HN -0.186 nan 8.280 nan 0.000 0.489 99 E N -0.247 120.042 120.200 0.149 0.000 2.208 99 E HA -0.103 4.246 4.350 -0.002 0.000 0.193 99 E C -0.240 176.217 176.600 -0.238 0.000 0.988 99 E CA 0.676 57.022 56.400 -0.090 0.000 0.828 99 E CB 0.153 29.747 29.700 -0.176 0.000 0.763 99 E HN 0.541 nan 8.360 nan 0.000 0.478 100 H N -0.200 118.930 119.070 0.100 0.000 2.328 100 H HA 0.048 4.603 4.556 -0.001 0.000 0.230 100 H C -0.895 174.468 175.328 0.059 0.000 1.481 100 H CA -0.586 55.493 56.048 0.052 0.000 1.306 100 H CB -0.506 29.250 29.762 -0.011 0.000 1.531 100 H HN 0.080 nan 8.280 nan 0.000 0.533 101 F N 1.973 121.937 119.950 0.023 0.000 2.546 101 F HA -0.047 4.479 4.527 -0.001 0.000 0.388 101 F C 0.768 176.544 175.800 -0.041 0.000 1.051 101 F CA -0.230 57.763 58.000 -0.012 0.000 1.130 101 F CB -0.214 38.774 39.000 -0.019 0.000 1.044 101 F HN 0.579 nan 8.300 nan 0.000 0.553 102 C N 4.368 123.336 119.300 -0.553 0.000 4.114 102 C HA -0.210 4.249 4.460 -0.002 0.000 0.300 102 C C 2.076 176.889 174.990 -0.295 0.000 1.423 102 C CA 0.620 59.322 59.018 -0.527 0.000 2.034 102 C CB -2.571 24.720 27.740 -0.748 0.000 1.299 102 C HN 1.149 nan 8.230 nan 0.000 0.727 103 G N -0.217 108.477 108.800 -0.176 0.000 2.471 103 G HA2 0.148 4.107 3.960 -0.002 0.000 0.219 103 G HA3 0.148 4.107 3.960 -0.002 0.000 0.219 103 G C 1.541 176.333 174.900 -0.180 0.000 1.125 103 G CA 0.820 45.859 45.100 -0.103 0.000 0.775 103 G HN 1.054 nan 8.290 nan 0.000 0.548 104 A N 0.292 122.958 122.820 -0.257 0.000 1.972 104 A HA 0.062 4.381 4.320 -0.002 0.000 0.219 104 A C 2.560 179.955 177.584 -0.314 0.000 1.169 104 A CA 1.623 53.458 52.037 -0.338 0.000 0.635 104 A CB -0.455 18.311 19.000 -0.389 0.000 0.810 104 A HN 0.231 nan 8.150 nan 0.000 0.446 105 V N 1.129 120.890 119.914 -0.255 0.000 2.233 105 V HA -0.176 3.943 4.120 -0.002 0.000 0.247 105 V C -0.052 175.987 176.094 -0.091 0.000 1.050 105 V CA 2.565 64.759 62.300 -0.177 0.000 1.010 105 V CB -1.466 30.258 31.823 -0.166 0.000 0.637 105 V HN 0.459 nan 8.190 nan 0.000 0.444 106 P HA -0.121 nan 4.420 nan 0.000 0.218 106 P C 1.526 178.808 177.300 -0.030 0.000 1.149 106 P CA 2.005 65.092 63.100 -0.023 0.000 0.817 106 P CB -0.067 31.626 31.700 -0.012 0.000 0.785 107 A N -0.048 122.706 122.820 -0.110 0.000 1.930 107 A HA -0.122 4.197 4.320 -0.002 0.000 0.217 107 A C 2.332 179.849 177.584 -0.111 0.000 1.175 107 A CA 1.166 53.111 52.037 -0.153 0.000 0.627 107 A CB -1.420 17.362 19.000 -0.363 0.000 0.815 107 A HN 0.119 nan 8.150 nan 0.000 0.443 108 I N -0.605 119.877 120.570 -0.147 0.000 2.233 108 I HA -0.216 3.953 4.170 -0.002 0.000 0.243 108 I C 2.478 178.720 176.117 0.208 0.000 1.093 108 I CA 1.441 62.766 61.300 0.041 0.000 1.380 108 I CB -0.452 37.568 38.000 0.033 0.000 1.067 108 I HN 0.413 nan 8.210 nan 0.000 0.413 109 E N 0.670 120.952 120.200 0.137 0.000 2.077 109 E HA -0.246 4.104 4.350 -0.002 0.000 0.193 109 E C 2.059 178.744 176.600 0.142 0.000 0.989 109 E CA 1.209 57.702 56.400 0.154 0.000 0.800 109 E CB -0.044 29.727 29.700 0.119 0.000 0.746 109 E HN 0.370 nan 8.360 nan 0.000 0.452 110 E N 0.604 120.873 120.200 0.116 0.000 2.031 110 E HA -0.194 4.155 4.350 -0.002 0.000 0.193 110 E C 1.996 178.671 176.600 0.124 0.000 0.994 110 E CA 1.076 57.538 56.400 0.103 0.000 0.800 110 E CB -0.051 29.697 29.700 0.080 0.000 0.752 110 E HN -0.046 nan 8.360 nan 0.000 0.447 111 R N 0.374 120.979 120.500 0.176 0.000 2.096 111 R HA 0.001 4.340 4.340 -0.002 0.000 0.235 111 R C 1.893 178.309 176.300 0.193 0.000 1.127 111 R CA 1.538 57.732 56.100 0.158 0.000 0.968 111 R CB -0.598 29.773 30.300 0.118 0.000 0.861 111 R HN 0.186 nan 8.270 nan 0.000 0.440 112 A N 0.339 123.312 122.820 0.255 0.000 1.968 112 A HA -0.092 4.227 4.320 -0.002 0.000 0.217 112 A C 1.874 179.529 177.584 0.117 0.000 1.169 112 A CA 1.408 53.559 52.037 0.189 0.000 0.638 112 A CB -0.278 18.847 19.000 0.209 0.000 0.812 112 A HN 0.358 nan 8.150 nan 0.000 0.446 113 K N -0.147 120.320 120.400 0.112 0.000 2.103 113 K HA -0.107 4.212 4.320 -0.002 0.000 0.204 113 K C 1.753 178.390 176.600 0.061 0.000 1.052 113 K CA 1.460 57.795 56.287 0.081 0.000 0.945 113 K CB -0.145 32.401 32.500 0.076 0.000 0.722 113 K HN 0.586 nan 8.250 nan 0.000 0.443 114 E N 0.690 120.927 120.200 0.062 0.000 2.265 114 E HA -0.121 4.228 4.350 -0.002 0.000 0.196 114 E C 1.361 177.980 176.600 0.032 0.000 0.996 114 E CA 0.712 57.137 56.400 0.041 0.000 0.832 114 E CB 0.055 29.777 29.700 0.036 0.000 0.756 114 E HN 0.243 nan 8.360 nan 0.000 0.491 115 L N -0.976 120.270 121.223 0.039 0.000 2.607 115 L HA 0.248 4.587 4.340 -0.002 0.000 0.228 115 L C 1.288 178.170 176.870 0.021 0.000 1.123 115 L CA 0.271 55.125 54.840 0.023 0.000 0.890 115 L CB 0.545 42.616 42.059 0.019 0.000 1.103 115 L HN 0.295 nan 8.230 nan 0.000 0.468 116 G N -0.267 108.551 108.800 0.030 0.000 2.184 116 G HA2 -0.209 3.750 3.960 -0.002 0.000 0.206 116 G HA3 -0.209 3.750 3.960 -0.002 0.000 0.206 116 G C 0.417 175.339 174.900 0.036 0.000 0.995 116 G CA -0.149 44.968 45.100 0.028 0.000 0.651 116 G HN 0.412 nan 8.290 nan 0.000 0.511 117 A N 0.051 122.900 122.820 0.047 0.000 2.406 117 A HA 0.658 4.977 4.320 -0.002 0.000 0.243 117 A C 0.544 178.167 177.584 0.064 0.000 1.082 117 A CA 1.243 53.316 52.037 0.061 0.000 0.786 117 A CB 0.420 19.471 19.000 0.084 0.000 1.029 117 A HN 0.746 nan 8.150 nan 0.000 0.495 118 T N 3.296 117.888 114.554 0.064 0.000 2.821 118 T HA 0.367 4.716 4.350 -0.002 0.000 0.307 118 T C -0.014 174.728 174.700 0.069 0.000 1.034 118 T CA -0.222 61.913 62.100 0.057 0.000 0.953 118 T CB 0.053 68.946 68.868 0.040 0.000 0.968 118 T HN 0.390 nan 8.240 nan 0.000 0.462 119 I N 5.479 126.097 120.570 0.080 0.000 2.517 119 I HA 0.116 4.286 4.170 -0.002 0.000 0.285 119 I C 1.534 177.690 176.117 0.065 0.000 1.106 119 I CA -0.120 61.236 61.300 0.094 0.000 1.402 119 I CB 0.171 38.234 38.000 0.106 0.000 1.399 119 I HN 0.721 nan 8.210 nan 0.000 0.535 120 I N 2.736 123.337 120.570 0.051 0.000 3.956 120 I HA 0.600 4.769 4.170 -0.002 0.000 0.333 120 I C 0.512 176.621 176.117 -0.013 0.000 1.302 120 I CA -0.086 61.220 61.300 0.009 0.000 1.122 120 I CB 0.316 38.304 38.000 -0.019 0.000 1.013 120 I HN 0.507 nan 8.210 nan 0.000 0.405 121 A N 1.082 123.916 122.820 0.024 0.000 2.608 121 A HA 0.392 4.711 4.320 -0.002 0.000 0.292 121 A C -1.042 176.632 177.584 0.148 0.000 1.066 121 A CA -0.602 51.450 52.037 0.025 0.000 0.676 121 A CB 0.961 19.872 19.000 -0.148 0.000 1.277 121 A HN 0.281 nan 8.150 nan 0.000 0.413 122 E N 1.203 121.504 120.200 0.168 0.000 2.220 122 E HA 0.370 4.719 4.350 -0.002 0.000 0.272 122 E C 0.839 177.633 176.600 0.323 0.000 1.099 122 E CA 0.234 56.753 56.400 0.198 0.000 0.907 122 E CB 0.370 30.158 29.700 0.147 0.000 1.022 122 E HN 1.042 nan 8.360 nan 0.000 0.428 123 G N 4.005 112.956 108.800 0.252 0.000 2.349 123 G HA2 -0.050 3.909 3.960 -0.002 0.000 0.232 123 G HA3 -0.050 3.909 3.960 -0.002 0.000 0.232 123 G C -0.251 174.640 174.900 -0.015 0.000 1.240 123 G CA -0.381 44.823 45.100 0.174 0.000 0.870 123 G HN 0.501 nan 8.290 nan 0.000 0.528 124 L N 1.534 122.522 121.223 -0.392 0.000 2.281 124 L HA 0.462 4.801 4.340 -0.002 0.000 0.285 124 L C 0.200 176.909 176.870 -0.269 0.000 1.074 124 L CA -0.089 54.468 54.840 -0.471 0.000 0.817 124 L CB 0.614 42.047 42.059 -1.043 0.000 1.168 124 L HN 0.463 nan 8.230 nan 0.000 0.434 125 K N 7.924 128.228 120.400 -0.160 0.000 2.572 125 K HA 0.499 4.818 4.320 -0.002 0.000 0.244 125 K C -0.681 175.883 176.600 -0.061 0.000 0.965 125 K CA -0.339 55.822 56.287 -0.209 0.000 0.943 125 K CB 1.318 33.729 32.500 -0.149 0.000 1.154 125 K HN 0.773 nan 8.250 nan 0.000 0.447 126 M N -0.666 118.867 119.600 -0.111 0.000 2.812 126 M HA 0.552 5.031 4.480 -0.002 0.000 0.285 126 M C -1.072 175.301 176.300 0.122 0.000 1.216 126 M CA -0.928 54.425 55.300 0.088 0.000 0.749 126 M CB 1.653 34.270 32.600 0.027 0.000 1.756 126 M HN 0.114 nan 8.290 nan 0.000 0.439 127 E N -0.246 120.040 120.200 0.144 0.000 2.339 127 E HA 0.670 5.019 4.350 -0.002 0.000 0.262 127 E C -0.210 176.417 176.600 0.045 0.000 0.934 127 E CA -0.453 56.017 56.400 0.117 0.000 0.802 127 E CB 2.063 31.852 29.700 0.148 0.000 1.275 127 E HN 1.037 nan 8.360 nan 0.000 0.427 128 G N 1.613 110.431 108.800 0.029 0.000 2.633 128 G HA2 -0.267 3.692 3.960 -0.002 0.000 0.263 128 G HA3 -0.267 3.692 3.960 -0.002 0.000 0.263 128 G C -0.261 174.642 174.900 0.006 0.000 1.310 128 G CA 0.341 45.451 45.100 0.017 0.000 0.914 128 G HN 0.714 nan 8.290 nan 0.000 0.569 129 D N -0.526 119.876 120.400 0.005 0.000 2.440 129 D HA 0.614 5.253 4.640 -0.002 0.000 0.269 129 D C 1.714 178.005 176.300 -0.014 0.000 1.249 129 D CA 0.746 54.742 54.000 -0.006 0.000 1.055 129 D CB -0.151 40.645 40.800 -0.006 0.000 1.104 129 D HN 1.186 nan 8.370 nan 0.000 0.561 130 A N -0.359 122.444 122.820 -0.028 0.000 1.930 130 A HA -0.131 4.188 4.320 -0.002 0.000 0.217 130 A C 2.099 179.670 177.584 -0.021 0.000 1.175 130 A CA 2.263 54.278 52.037 -0.035 0.000 0.627 130 A CB -1.258 17.710 19.000 -0.054 0.000 0.815 130 A HN 0.608 nan 8.150 nan 0.000 0.443 131 S N 0.360 116.051 115.700 -0.016 0.000 2.423 131 S HA -0.200 4.269 4.470 -0.002 0.000 0.231 131 S C 1.679 176.277 174.600 -0.003 0.000 1.014 131 S CA 1.485 59.679 58.200 -0.009 0.000 0.965 131 S CB -0.685 62.511 63.200 -0.007 0.000 0.785 131 S HN 0.601 nan 8.310 nan 0.000 0.495 132 N N 1.886 120.586 118.700 -0.000 0.000 2.381 132 N HA -0.077 4.662 4.740 -0.002 0.000 0.182 132 N C -0.210 175.305 175.510 0.008 0.000 1.025 132 N CA 1.313 54.367 53.050 0.006 0.000 0.888 132 N CB -0.048 38.446 38.487 0.011 0.000 0.965 132 N HN 0.410 nan 8.380 nan 0.000 0.438 133 D N -1.419 118.985 120.400 0.006 0.000 2.714 133 D HA 0.175 4.814 4.640 -0.002 0.000 0.264 133 D C -2.208 174.095 176.300 0.005 0.000 1.231 133 D CA -1.366 52.640 54.000 0.010 0.000 0.802 133 D CB 0.927 41.738 40.800 0.019 0.000 1.319 133 D HN 0.100 nan 8.370 nan 0.000 0.528 134 P HA -0.075 nan 4.420 nan 0.000 0.222 134 P C 0.959 178.265 177.300 0.009 0.000 1.147 134 P CA 0.738 63.839 63.100 0.001 0.000 0.790 134 P CB 0.730 32.430 31.700 -0.000 0.000 0.780 135 E N -0.371 119.837 120.200 0.014 0.000 2.230 135 E HA 0.038 4.387 4.350 -0.002 0.000 0.192 135 E C 2.068 178.687 176.600 0.033 0.000 0.987 135 E CA 0.598 57.011 56.400 0.020 0.000 0.841 135 E CB -0.114 29.597 29.700 0.018 0.000 0.783 135 E HN 0.199 nan 8.360 nan 0.000 0.481 136 A N 0.776 123.616 122.820 0.033 0.000 1.935 136 A HA -0.040 4.279 4.320 -0.002 0.000 0.214 136 A C 2.402 180.023 177.584 0.062 0.000 1.178 136 A CA 0.432 52.498 52.037 0.047 0.000 0.640 136 A CB -0.307 18.714 19.000 0.035 0.000 0.825 136 A HN 0.065 nan 8.150 nan 0.000 0.447 137 V N 0.300 120.233 119.914 0.032 0.000 2.287 137 V HA -0.277 3.842 4.120 -0.002 0.000 0.248 137 V C 3.051 179.189 176.094 0.073 0.000 1.053 137 V CA 2.025 64.344 62.300 0.032 0.000 1.027 137 V CB -1.346 30.467 31.823 -0.016 0.000 0.646 137 V HN 0.583 nan 8.190 nan 0.000 0.447 138 A N -0.377 122.471 122.820 0.046 0.000 1.877 138 A HA -0.249 4.070 4.320 -0.002 0.000 0.216 138 A C 2.575 180.190 177.584 0.051 0.000 1.186 138 A CA 2.327 54.385 52.037 0.036 0.000 0.620 138 A CB -0.903 18.110 19.000 0.022 0.000 0.822 138 A HN 0.507 nan 8.150 nan 0.000 0.443 139 S N -1.828 113.914 115.700 0.070 0.000 2.419 139 S HA -0.138 4.331 4.470 -0.002 0.000 0.233 139 S C 1.717 176.383 174.600 0.110 0.000 1.016 139 S CA 1.494 59.739 58.200 0.075 0.000 0.974 139 S CB -0.527 62.720 63.200 0.079 0.000 0.786 139 S HN 0.526 nan 8.310 nan 0.000 0.492 140 F N 2.186 122.130 119.950 -0.011 0.000 2.163 140 F HA 0.203 4.729 4.527 -0.002 0.000 0.297 140 F C 2.328 178.114 175.800 -0.023 0.000 1.094 140 F CA 0.940 58.934 58.000 -0.011 0.000 1.290 140 F CB -0.972 38.017 39.000 -0.019 0.000 1.017 140 F HN 0.257 nan 8.300 nan 0.000 0.483 141 A N 0.095 122.901 122.820 -0.022 0.000 1.877 141 A HA -0.260 4.060 4.320 -0.002 0.000 0.216 141 A C 2.232 179.743 177.584 -0.122 0.000 1.186 141 A CA 1.845 53.815 52.037 -0.111 0.000 0.620 141 A CB -1.162 17.820 19.000 -0.029 0.000 0.822 141 A HN 0.569 nan 8.150 nan 0.000 0.443 142 E N -0.108 120.055 120.200 -0.062 0.000 2.048 142 E HA -0.310 4.039 4.350 -0.002 0.000 0.202 142 E C 1.439 177.991 176.600 -0.081 0.000 1.021 142 E CA 1.864 58.235 56.400 -0.048 0.000 0.825 142 E CB -0.234 29.457 29.700 -0.015 0.000 0.756 142 E HN 0.558 nan 8.360 nan 0.000 0.454 143 D N -0.010 120.322 120.400 -0.113 0.000 2.084 143 D HA -0.144 4.495 4.640 -0.002 0.000 0.194 143 D C 2.134 178.321 176.300 -0.188 0.000 0.990 143 D CA 1.265 55.188 54.000 -0.129 0.000 0.826 143 D CB -0.479 40.251 40.800 -0.117 0.000 0.971 143 D HN 0.114 nan 8.370 nan 0.000 0.453 144 V N 1.026 120.741 119.914 -0.332 0.000 2.282 144 V HA -0.244 3.875 4.120 -0.002 0.000 0.249 144 V C 2.647 178.623 176.094 -0.196 0.000 1.057 144 V CA 1.279 63.390 62.300 -0.314 0.000 1.032 144 V CB -0.537 31.017 31.823 -0.448 0.000 0.645 144 V HN 0.222 nan 8.190 nan 0.000 0.447 145 L N -0.318 120.811 121.223 -0.157 0.000 2.129 145 L HA -0.190 4.149 4.340 -0.002 0.000 0.212 145 L C 2.464 179.305 176.870 -0.050 0.000 1.087 145 L CA 1.287 56.076 54.840 -0.085 0.000 0.757 145 L CB -0.520 41.525 42.059 -0.024 0.000 0.896 145 L HN 0.280 nan 8.230 nan 0.000 0.434 146 K N -0.303 120.064 120.400 -0.056 0.000 2.504 146 K HA -0.047 4.272 4.320 -0.002 0.000 0.195 146 K C 1.374 177.955 176.600 -0.032 0.000 1.036 146 K CA 0.724 56.993 56.287 -0.030 0.000 0.984 146 K CB -0.001 32.481 32.500 -0.029 0.000 0.788 146 K HN 0.380 nan 8.250 nan 0.000 0.488 147 Q N -0.079 119.686 119.800 -0.059 0.000 2.171 147 Q HA 0.273 4.612 4.340 -0.002 0.000 0.218 147 Q C 0.616 176.577 176.000 -0.066 0.000 0.822 147 Q CA -0.056 55.716 55.803 -0.051 0.000 0.987 147 Q CB 0.744 29.449 28.738 -0.055 0.000 1.144 147 Q HN 0.219 nan 8.270 nan 0.000 0.494 148 L N 0.000 121.165 121.223 -0.096 0.000 2.949 148 L HA 0.000 4.339 4.340 -0.002 0.000 0.249 148 L CA 0.000 54.741 54.840 -0.165 0.000 0.813 148 L CB 0.000 41.749 42.059 -0.517 0.000 0.961 148 L HN 0.000 nan 8.230 nan 0.000 0.502