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 1psh_1_B DATA FIRST_RESID 1 DATA SEQUENCE NLYQFKNMIK cTVPSRSWWD FADYGcYcGR GGSGTPVDDL DRccQVHDNc DATA SEQUENCE YNEAEKISGc WPYFKTYSYE cSQGTLTcKG DNNAcAASVc DcDRLAAIcF DATA SEQUENCE AGAPYNDNNY NIDLKARcQ 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 N HA 0.000 nan 4.740 nan 0.000 0.220 1 N C 0.000 175.642 175.510 0.220 0.000 1.280 1 N CA 0.000 53.111 53.050 0.101 0.000 0.885 1 N CB 0.000 38.558 38.487 0.118 0.000 1.341 2 L N -0.087 121.308 121.223 0.286 0.000 2.021 2 L HA -0.035 4.304 4.340 -0.002 0.000 0.215 2 L C 1.599 178.449 176.870 -0.033 0.000 1.074 2 L CA 1.901 56.858 54.840 0.194 0.000 0.760 2 L CB -0.793 41.280 42.059 0.023 0.000 0.889 2 L HN 0.674 nan 8.230 nan 0.000 0.433 3 Y N -0.469 119.796 120.300 -0.058 0.000 2.242 3 Y HA -0.230 4.319 4.550 -0.001 0.000 0.291 3 Y C 2.677 178.548 175.900 -0.048 0.000 1.137 3 Y CA 1.717 59.739 58.100 -0.130 0.000 1.181 3 Y CB -0.266 38.144 38.460 -0.083 0.000 0.989 3 Y HN 0.343 nan 8.280 nan 0.000 0.527 4 Q N -1.291 118.603 119.800 0.156 0.000 2.079 4 Q HA -0.199 4.140 4.340 -0.002 0.000 0.200 4 Q C 2.047 178.135 176.000 0.146 0.000 0.974 4 Q CA 1.509 57.384 55.803 0.120 0.000 0.840 4 Q CB -0.428 28.241 28.738 -0.116 0.000 0.898 4 Q HN 0.439 nan 8.270 nan 0.000 0.430 5 F N 2.208 122.201 119.950 0.071 0.000 2.126 5 F HA -0.204 4.322 4.527 -0.002 0.000 0.299 5 F C 2.135 177.996 175.800 0.102 0.000 1.096 5 F CA 1.507 59.582 58.000 0.126 0.000 1.255 5 F CB -0.346 38.821 39.000 0.278 0.000 0.997 5 F HN -0.105 nan 8.300 nan 0.000 0.479 6 K N 0.419 120.778 120.400 -0.067 0.000 2.032 6 K HA -0.257 4.062 4.320 -0.002 0.000 0.209 6 K C 1.826 178.400 176.600 -0.043 0.000 1.048 6 K CA 2.119 58.285 56.287 -0.202 0.000 0.927 6 K CB -0.474 31.655 32.500 -0.618 0.000 0.712 6 K HN 0.397 nan 8.250 nan 0.000 0.441 7 N N -0.097 118.622 118.700 0.032 0.000 2.331 7 N HA -0.042 4.697 4.740 -0.002 0.000 0.180 7 N C 1.838 177.417 175.510 0.115 0.000 1.019 7 N CA 0.959 54.074 53.050 0.109 0.000 0.881 7 N CB 0.037 38.652 38.487 0.214 0.000 0.972 7 N HN 0.194 nan 8.380 nan 0.000 0.435 8 M N 0.125 119.752 119.600 0.046 0.000 2.175 8 M HA -0.090 4.389 4.480 -0.002 0.000 0.264 8 M C 1.700 178.014 176.300 0.024 0.000 1.063 8 M CA 1.315 56.625 55.300 0.015 0.000 1.119 8 M CB -0.251 32.332 32.600 -0.028 0.000 1.377 8 M HN 0.180 nan 8.290 nan 0.000 0.415 9 I N -0.390 120.171 120.570 -0.016 0.000 2.394 9 I HA -0.234 3.935 4.170 -0.002 0.000 0.251 9 I C 2.437 178.565 176.117 0.018 0.000 1.136 9 I CA 0.762 62.035 61.300 -0.046 0.000 1.425 9 I CB -0.413 37.502 38.000 -0.141 0.000 1.079 9 I HN 0.155 nan 8.210 nan 0.000 0.425 10 K N 0.292 120.719 120.400 0.045 0.000 2.147 10 K HA -0.175 4.144 4.320 -0.002 0.000 0.205 10 K C 2.220 178.861 176.600 0.068 0.000 1.049 10 K CA 1.121 57.446 56.287 0.063 0.000 0.936 10 K CB -0.828 31.712 32.500 0.068 0.000 0.722 10 K HN 0.389 nan 8.250 nan 0.000 0.446 11 c N 0.920 119.567 118.600 0.080 0.000 2.446 11 c HA -0.071 4.498 4.570 -0.002 0.000 0.277 11 c C 2.738 176.863 174.090 0.059 0.000 1.275 11 c CA 1.971 58.351 56.329 0.085 0.000 1.727 11 c CB -0.859 41.726 42.510 0.124 0.000 2.010 11 c HN 0.669 nan 8.230 nan 0.000 0.486 12 T N -2.321 112.258 114.554 0.042 0.000 3.044 12 T HA 0.140 4.489 4.350 -0.002 0.000 0.255 12 T C 0.598 175.324 174.700 0.043 0.000 1.073 12 T CA 0.833 62.952 62.100 0.031 0.000 1.125 12 T CB -0.131 68.740 68.868 0.004 0.000 0.908 12 T HN 0.220 nan 8.240 nan 0.000 0.480 13 V N 2.956 122.904 119.914 0.055 0.000 2.454 13 V HA 0.325 4.444 4.120 -0.002 0.000 0.255 13 V C -2.032 174.112 176.094 0.084 0.000 1.009 13 V CA -1.509 60.844 62.300 0.088 0.000 1.149 13 V CB 0.832 32.741 31.823 0.143 0.000 1.418 13 V HN 0.171 nan 8.190 nan 0.000 0.567 14 P HA -0.132 nan 4.420 nan 0.000 0.219 14 P C 1.749 179.074 177.300 0.041 0.000 1.146 14 P CA 1.551 64.681 63.100 0.051 0.000 0.808 14 P CB 0.177 31.901 31.700 0.041 0.000 0.779 15 S N -1.947 113.772 115.700 0.032 0.000 2.453 15 S HA 0.024 4.493 4.470 -0.002 0.000 0.231 15 S C 1.141 175.726 174.600 -0.026 0.000 1.005 15 S CA 0.461 58.662 58.200 0.002 0.000 0.949 15 S CB -0.332 62.864 63.200 -0.007 0.000 0.774 15 S HN 0.056 nan 8.310 nan 0.000 0.510 16 R N 1.411 121.913 120.500 0.003 0.000 2.782 16 R HA 0.588 4.927 4.340 -0.002 0.000 0.258 16 R C -0.242 176.068 176.300 0.016 0.000 1.055 16 R CA -0.228 55.831 56.100 -0.069 0.000 1.065 16 R CB 1.434 31.662 30.300 -0.121 0.000 1.172 16 R HN 0.428 nan 8.270 nan 0.000 0.510 17 S N -0.376 115.303 115.700 -0.036 0.000 2.578 17 S HA 0.134 4.603 4.470 -0.002 0.000 0.301 17 S C 1.001 175.647 174.600 0.078 0.000 1.091 17 S CA -1.011 57.222 58.200 0.054 0.000 1.032 17 S CB 1.322 64.581 63.200 0.097 0.000 1.064 17 S HN 0.888 nan 8.310 nan 0.000 0.508 18 W N 1.708 122.906 121.300 -0.170 0.000 2.292 18 W HA -0.237 4.423 4.660 -0.001 0.000 0.304 18 W C 0.614 176.988 176.519 -0.243 0.000 1.228 18 W CA 1.655 58.824 57.345 -0.292 0.000 1.241 18 W CB -0.617 28.446 29.460 -0.661 0.000 1.142 18 W HN 0.895 nan 8.180 nan 0.000 0.520 19 W N 0.948 122.295 121.300 0.078 0.000 2.519 19 W HA -0.128 4.531 4.660 -0.002 0.000 0.266 19 W C 2.214 178.694 176.519 -0.066 0.000 1.253 19 W CA 0.716 58.061 57.345 -0.000 0.000 1.274 19 W CB -0.747 28.772 29.460 0.098 0.000 1.114 19 W HN -0.193 nan 8.180 nan 0.000 0.596 20 D N -0.071 120.281 120.400 -0.080 0.000 2.144 20 D HA -0.141 4.498 4.640 -0.002 0.000 0.199 20 D C 1.670 177.852 176.300 -0.196 0.000 0.984 20 D CA 1.377 55.177 54.000 -0.333 0.000 0.834 20 D CB -0.444 39.894 40.800 -0.771 0.000 0.955 20 D HN 0.192 nan 8.370 nan 0.000 0.465 21 F N 1.015 120.882 119.950 -0.138 0.000 2.387 21 F HA 0.188 4.714 4.527 -0.002 0.000 0.294 21 F C 2.449 178.081 175.800 -0.279 0.000 1.093 21 F CA 0.241 58.055 58.000 -0.310 0.000 1.420 21 F CB -0.611 37.980 39.000 -0.681 0.000 1.086 21 F HN -0.142 nan 8.300 nan 0.000 0.531 22 A N -0.727 121.949 122.820 -0.240 0.000 2.076 22 A HA -0.153 4.166 4.320 -0.002 0.000 0.220 22 A C 1.090 178.678 177.584 0.008 0.000 1.160 22 A CA 1.911 53.803 52.037 -0.241 0.000 0.653 22 A CB -0.547 18.301 19.000 -0.254 0.000 0.801 22 A HN 0.319 nan 8.150 nan 0.000 0.455 23 D N -2.552 117.907 120.400 0.098 0.000 2.720 23 D HA 0.175 4.814 4.640 -0.002 0.000 0.285 23 D C -1.012 175.182 176.300 -0.175 0.000 1.359 23 D CA -0.254 53.694 54.000 -0.086 0.000 0.818 23 D CB 0.074 40.725 40.800 -0.249 0.000 1.108 23 D HN 0.468 nan 8.370 nan 0.000 0.474 24 Y N 1.618 121.860 120.300 -0.097 0.000 2.304 24 Y HA 0.376 4.925 4.550 -0.001 0.000 0.328 24 Y C 1.252 177.096 175.900 -0.092 0.000 1.123 24 Y CA 0.850 58.893 58.100 -0.094 0.000 1.218 24 Y CB 0.832 39.257 38.460 -0.060 0.000 1.207 24 Y HN 0.319 nan 8.280 nan 0.000 0.495 25 G N 2.917 111.456 108.800 -0.435 0.000 2.641 25 G HA2 -0.309 3.650 3.960 -0.002 0.000 0.254 25 G HA3 -0.309 3.650 3.960 -0.002 0.000 0.254 25 G C 0.554 175.409 174.900 -0.074 0.000 1.315 25 G CA -0.194 44.770 45.100 -0.227 0.000 0.907 25 G HN 0.898 nan 8.290 nan 0.000 0.572 26 c N -0.906 117.711 118.600 0.030 0.000 2.618 26 c HA 0.421 4.990 4.570 -0.002 0.000 0.264 26 c C 1.781 175.792 174.090 -0.132 0.000 1.334 26 c CA 1.290 57.601 56.329 -0.029 0.000 1.731 26 c CB -1.302 41.220 42.510 0.021 0.000 1.852 26 c HN 0.502 nan 8.230 nan 0.000 0.566 27 Y N -2.722 117.598 120.300 0.034 0.000 2.572 27 Y HA 0.113 4.662 4.550 -0.002 0.000 0.274 27 Y C 2.348 178.300 175.900 0.087 0.000 1.135 27 Y CA 0.035 58.172 58.100 0.062 0.000 1.230 27 Y CB -0.599 37.905 38.460 0.073 0.000 1.293 27 Y HN 0.140 nan 8.280 nan 0.000 0.501 28 c N 0.746 119.488 118.600 0.237 0.000 2.410 28 c HA 0.023 4.592 4.570 -0.002 0.000 0.281 28 c C 1.907 176.059 174.090 0.105 0.000 1.318 28 c CA 1.066 57.493 56.329 0.163 0.000 1.776 28 c CB -1.573 41.015 42.510 0.130 0.000 1.942 28 c HN 0.553 nan 8.230 nan 0.000 0.508 29 G N -0.831 108.015 108.800 0.076 0.000 2.510 29 G HA2 0.388 4.347 3.960 -0.002 0.000 0.280 29 G HA3 0.388 4.347 3.960 -0.002 0.000 0.280 29 G C -0.231 174.725 174.900 0.093 0.000 1.386 29 G CA -0.661 44.475 45.100 0.060 0.000 1.047 29 G HN 0.459 nan 8.290 nan 0.000 0.527 30 R N 0.018 120.571 120.500 0.088 0.000 2.485 30 R HA 0.368 4.707 4.340 -0.002 0.000 0.304 30 R C 1.170 177.504 176.300 0.057 0.000 0.934 30 R CA 1.443 57.604 56.100 0.102 0.000 1.102 30 R CB -0.775 29.572 30.300 0.079 0.000 0.906 30 R HN 1.495 nan 8.270 nan 0.000 0.407 31 G N 2.195 111.039 108.800 0.074 0.000 2.569 31 G HA2 0.082 4.041 3.960 -0.002 0.000 0.259 31 G HA3 0.082 4.041 3.960 -0.002 0.000 0.259 31 G C 0.040 174.904 174.900 -0.059 0.000 1.263 31 G CA -0.466 44.641 45.100 0.010 0.000 0.928 31 G HN 1.401 nan 8.290 nan 0.000 0.572 32 G N -2.624 106.035 108.800 -0.235 0.000 2.386 32 G HA2 0.700 4.659 3.960 -0.002 0.000 0.302 32 G HA3 0.700 4.659 3.960 -0.002 0.000 0.302 32 G C -0.894 173.544 174.900 -0.770 0.000 1.629 32 G CA 0.915 45.574 45.100 -0.735 0.000 0.917 32 G HN 1.849 nan 8.290 nan 0.000 0.676 33 S N -0.896 114.250 115.700 -0.923 0.000 2.565 33 S HA 0.953 5.422 4.470 -0.002 0.000 0.269 33 S C 0.553 175.059 174.600 -0.158 0.000 1.153 33 S CA 0.869 58.848 58.200 -0.369 0.000 0.835 33 S CB 1.483 64.574 63.200 -0.181 0.000 1.122 33 S HN 2.747 nan 8.310 nan 0.000 0.462 34 G N 1.443 110.280 108.800 0.062 0.000 2.542 34 G HA2 -0.161 3.798 3.960 -0.002 0.000 0.235 34 G HA3 -0.161 3.798 3.960 -0.002 0.000 0.235 34 G C -0.550 174.491 174.900 0.236 0.000 1.286 34 G CA -0.147 45.021 45.100 0.114 0.000 0.904 34 G HN 1.024 nan 8.290 nan 0.000 0.577 35 T N 3.358 118.007 114.554 0.158 0.000 2.767 35 T HA 0.581 4.930 4.350 -0.002 0.000 0.288 35 T C -2.341 172.449 174.700 0.150 0.000 0.963 35 T CA -0.548 61.626 62.100 0.124 0.000 1.019 35 T CB 1.645 70.548 68.868 0.059 0.000 0.923 35 T HN 0.529 nan 8.240 nan 0.000 0.468 36 P HA -0.036 nan 4.420 nan 0.000 0.258 36 P C 1.275 178.614 177.300 0.066 0.000 1.172 36 P CA -0.043 63.101 63.100 0.073 0.000 0.762 36 P CB 0.278 31.938 31.700 -0.067 0.000 0.764 37 V N 0.437 120.392 119.914 0.068 0.000 2.913 37 V HA -0.077 4.042 4.120 -0.002 0.000 0.260 37 V C 0.507 176.618 176.094 0.028 0.000 1.098 37 V CA 1.831 64.143 62.300 0.021 0.000 1.121 37 V CB -1.192 30.609 31.823 -0.037 0.000 0.714 37 V HN 0.611 nan 8.190 nan 0.000 0.487 38 D N -2.537 117.899 120.400 0.060 0.000 3.145 38 D HA 0.214 4.853 4.640 -0.002 0.000 0.345 38 D C 0.061 176.404 176.300 0.071 0.000 1.391 38 D CA -0.093 53.946 54.000 0.066 0.000 0.930 38 D CB -0.088 40.767 40.800 0.091 0.000 1.451 38 D HN -0.118 nan 8.370 nan 0.000 0.555 39 D N -0.973 119.469 120.400 0.070 0.000 2.194 39 D HA 0.047 4.686 4.640 -0.002 0.000 0.204 39 D C 1.711 178.062 176.300 0.086 0.000 0.964 39 D CA 0.391 54.428 54.000 0.061 0.000 0.846 39 D CB 0.059 40.890 40.800 0.051 0.000 0.962 39 D HN 0.230 nan 8.370 nan 0.000 0.490 40 L N 0.803 122.085 121.223 0.099 0.000 2.005 40 L HA -0.110 4.229 4.340 -0.002 0.000 0.207 40 L C 1.618 178.569 176.870 0.135 0.000 1.072 40 L CA 1.812 56.700 54.840 0.081 0.000 0.744 40 L CB -0.669 41.306 42.059 -0.140 0.000 0.895 40 L HN -0.125 nan 8.230 nan 0.000 0.433 41 D N -0.743 119.782 120.400 0.209 0.000 2.190 41 D HA -0.248 4.391 4.640 -0.002 0.000 0.200 41 D C 2.383 178.743 176.300 0.100 0.000 0.992 41 D CA 1.098 55.230 54.000 0.220 0.000 0.854 41 D CB -0.023 40.912 40.800 0.225 0.000 0.936 41 D HN 0.245 nan 8.370 nan 0.000 0.462 42 R N -0.748 119.779 120.500 0.046 0.000 2.115 42 R HA -0.056 4.283 4.340 -0.002 0.000 0.226 42 R C 2.247 178.548 176.300 0.003 0.000 1.100 42 R CA 1.064 57.139 56.100 -0.042 0.000 0.980 42 R CB -0.283 30.000 30.300 -0.029 0.000 0.875 42 R HN 0.277 nan 8.270 nan 0.000 0.445 43 c N -0.438 118.220 118.600 0.098 0.000 2.413 43 c HA -0.159 4.410 4.570 -0.002 0.000 0.276 43 c C 2.823 177.026 174.090 0.188 0.000 1.236 43 c CA 0.412 56.824 56.329 0.138 0.000 1.735 43 c CB -1.010 41.673 42.510 0.289 0.000 2.031 43 c HN 0.651 nan 8.230 nan 0.000 0.474 44 c N -0.055 118.709 118.600 0.274 0.000 2.425 44 c HA -0.163 4.406 4.570 -0.002 0.000 0.277 44 c C 2.807 177.004 174.090 0.177 0.000 1.280 44 c CA 1.276 57.777 56.329 0.285 0.000 1.744 44 c CB -1.596 41.087 42.510 0.288 0.000 1.989 44 c HN 0.697 nan 8.230 nan 0.000 0.491 45 Q N 0.734 120.518 119.800 -0.027 0.000 2.084 45 Q HA -0.163 4.176 4.340 -0.002 0.000 0.202 45 Q C 2.136 178.084 176.000 -0.086 0.000 0.978 45 Q CA 1.941 57.592 55.803 -0.254 0.000 0.844 45 Q CB 0.023 28.294 28.738 -0.779 0.000 0.898 45 Q HN 0.568 nan 8.270 nan 0.000 0.426 46 V N 0.548 120.426 119.914 -0.060 0.000 2.343 46 V HA -0.270 3.849 4.120 -0.002 0.000 0.247 46 V C 2.440 178.517 176.094 -0.028 0.000 1.051 46 V CA 2.155 64.428 62.300 -0.044 0.000 1.036 46 V CB -1.045 30.753 31.823 -0.041 0.000 0.654 46 V HN 0.554 nan 8.190 nan 0.000 0.451 47 H N 0.283 119.291 119.070 -0.103 0.000 2.353 47 H HA -0.182 4.373 4.556 -0.002 0.000 0.300 47 H C 2.126 177.314 175.328 -0.235 0.000 1.090 47 H CA 1.981 57.903 56.048 -0.211 0.000 1.327 47 H CB 0.082 29.724 29.762 -0.200 0.000 1.383 47 H HN 0.395 nan 8.280 nan 0.000 0.508 48 D N 0.169 120.528 120.400 -0.067 0.000 2.104 48 D HA -0.168 4.471 4.640 -0.002 0.000 0.194 48 D C 2.037 178.314 176.300 -0.039 0.000 0.994 48 D CA 0.894 54.872 54.000 -0.037 0.000 0.830 48 D CB -0.588 40.313 40.800 0.168 0.000 0.959 48 D HN 0.499 nan 8.370 nan 0.000 0.452 49 N N -0.270 118.417 118.700 -0.023 0.000 2.244 49 N HA -0.132 4.607 4.740 -0.002 0.000 0.183 49 N C 1.876 177.364 175.510 -0.038 0.000 1.016 49 N CA 0.607 53.648 53.050 -0.016 0.000 0.866 49 N CB -0.049 38.430 38.487 -0.014 0.000 0.980 49 N HN 0.154 nan 8.380 nan 0.000 0.430 50 c N 0.470 119.020 118.600 -0.084 0.000 2.440 50 c HA -0.087 4.482 4.570 -0.002 0.000 0.278 50 c C 2.380 176.473 174.090 0.006 0.000 1.295 50 c CA 0.358 56.645 56.329 -0.070 0.000 1.738 50 c CB -1.646 40.793 42.510 -0.119 0.000 1.987 50 c HN 0.487 nan 8.230 nan 0.000 0.492 51 Y N 1.936 122.073 120.300 -0.272 0.000 2.200 51 Y HA -0.086 4.463 4.550 -0.002 0.000 0.290 51 Y C 2.208 178.009 175.900 -0.164 0.000 1.137 51 Y CA 1.785 59.728 58.100 -0.261 0.000 1.163 51 Y CB -1.332 36.925 38.460 -0.337 0.000 0.988 51 Y HN 0.540 nan 8.280 nan 0.000 0.518 52 N N -0.286 118.439 118.700 0.042 0.000 2.061 52 N HA -0.191 4.548 4.740 -0.002 0.000 0.193 52 N C 1.690 177.194 175.510 -0.010 0.000 1.030 52 N CA 1.304 54.358 53.050 0.007 0.000 0.856 52 N CB -0.097 38.398 38.487 0.012 0.000 1.023 52 N HN 0.217 nan 8.380 nan 0.000 0.424 53 E N 0.970 121.163 120.200 -0.012 0.000 2.051 53 E HA -0.142 4.207 4.350 -0.002 0.000 0.192 53 E C 2.128 178.707 176.600 -0.036 0.000 0.991 53 E CA 0.958 57.345 56.400 -0.022 0.000 0.799 53 E CB -0.450 29.235 29.700 -0.024 0.000 0.748 53 E HN 0.407 nan 8.360 nan 0.000 0.449 54 A N 1.443 124.236 122.820 -0.045 0.000 1.940 54 A HA -0.209 4.110 4.320 -0.002 0.000 0.219 54 A C 1.953 179.482 177.584 -0.091 0.000 1.176 54 A CA 1.496 53.486 52.037 -0.078 0.000 0.631 54 A CB -0.488 18.439 19.000 -0.122 0.000 0.814 54 A HN 0.226 nan 8.150 nan 0.000 0.446 55 E N -0.595 119.554 120.200 -0.084 0.000 2.409 55 E HA -0.159 4.190 4.350 -0.002 0.000 0.198 55 E C 1.618 178.195 176.600 -0.039 0.000 1.024 55 E CA 0.820 57.182 56.400 -0.063 0.000 0.861 55 E CB -0.056 29.615 29.700 -0.048 0.000 0.788 55 E HN 0.414 nan 8.360 nan 0.000 0.521 56 K N 0.755 121.132 120.400 -0.038 0.000 2.280 56 K HA -0.079 4.240 4.320 -0.002 0.000 0.202 56 K C 0.867 177.442 176.600 -0.042 0.000 1.047 56 K CA 0.410 56.679 56.287 -0.030 0.000 0.942 56 K CB -0.189 32.294 32.500 -0.027 0.000 0.739 56 K HN 0.172 nan 8.250 nan 0.000 0.457 57 I N -1.156 119.377 120.570 -0.063 0.000 2.365 57 I HA 0.174 4.343 4.170 -0.002 0.000 0.291 57 I C -0.303 175.752 176.117 -0.102 0.000 1.004 57 I CA -0.226 61.029 61.300 -0.075 0.000 1.311 57 I CB 1.727 39.679 38.000 -0.079 0.000 1.401 57 I HN -0.212 nan 8.210 nan 0.000 0.491 58 S N 5.515 121.160 115.700 -0.091 0.000 2.673 58 S HA 0.330 4.799 4.470 -0.002 0.000 0.308 58 S C 1.231 175.703 174.600 -0.213 0.000 1.246 58 S CA 1.017 59.154 58.200 -0.105 0.000 1.077 58 S CB -0.466 62.689 63.200 -0.075 0.000 0.814 58 S HN 1.545 nan 8.310 nan 0.000 0.503 59 G N 2.626 111.257 108.800 -0.281 0.000 2.148 59 G HA2 -0.272 3.687 3.960 -0.002 0.000 0.254 59 G HA3 -0.272 3.687 3.960 -0.002 0.000 0.254 59 G C 0.343 174.603 174.900 -1.066 0.000 0.981 59 G CA 0.048 44.704 45.100 -0.739 0.000 0.670 59 G HN 0.857 nan 8.290 nan 0.000 0.528 60 c N 2.500 120.791 118.600 -0.515 0.000 2.442 60 c HA 0.623 5.192 4.570 -0.002 0.000 0.362 60 c C 0.222 174.204 174.090 -0.180 0.000 1.242 60 c CA -0.887 55.240 56.329 -0.337 0.000 1.741 60 c CB -1.083 41.316 42.510 -0.184 0.000 2.378 60 c HN 0.363 nan 8.230 nan 0.000 0.549 61 W N 8.126 129.376 121.300 -0.083 0.000 2.406 61 W HA 0.329 4.988 4.660 -0.002 0.000 0.308 61 W C -1.865 174.502 176.519 -0.253 0.000 0.965 61 W CA -2.527 54.728 57.345 -0.150 0.000 1.589 61 W CB -0.061 29.405 29.460 0.009 0.000 1.417 61 W HN 0.604 nan 8.180 nan 0.000 0.415 62 P HA -0.248 nan 4.420 nan 0.000 0.216 62 P C 1.326 178.471 177.300 -0.257 0.000 1.153 62 P CA 1.971 64.770 63.100 -0.502 0.000 0.858 62 P CB 0.200 31.102 31.700 -1.329 0.000 0.789 63 Y N -2.543 117.601 120.300 -0.259 0.000 2.421 63 Y HA -0.053 4.495 4.550 -0.002 0.000 0.292 63 Y C 1.893 177.835 175.900 0.070 0.000 1.136 63 Y CA 0.547 58.581 58.100 -0.110 0.000 1.255 63 Y CB -1.024 37.280 38.460 -0.259 0.000 0.991 63 Y HN -0.030 nan 8.280 nan 0.000 0.552 64 F N -0.920 119.181 119.950 0.251 0.000 2.717 64 F HA 0.201 4.727 4.527 -0.002 0.000 0.295 64 F C 1.138 177.032 175.800 0.157 0.000 1.117 64 F CA -0.550 57.574 58.000 0.206 0.000 1.361 64 F CB -0.225 38.917 39.000 0.237 0.000 1.112 64 F HN -0.374 nan 8.300 nan 0.000 0.594 65 K N 1.920 122.491 120.400 0.284 0.000 2.378 65 K HA 0.123 4.442 4.320 -0.002 0.000 0.288 65 K C -0.191 176.457 176.600 0.081 0.000 1.057 65 K CA 0.240 56.632 56.287 0.175 0.000 0.971 65 K CB 0.288 32.865 32.500 0.129 0.000 0.975 65 K HN -0.011 nan 8.250 nan 0.000 0.475 66 T N 5.626 120.209 114.554 0.050 0.000 2.794 66 T HA 0.240 4.589 4.350 -0.002 0.000 0.296 66 T C -0.143 174.571 174.700 0.023 0.000 0.949 66 T CA -0.119 61.948 62.100 -0.055 0.000 1.101 66 T CB 0.026 68.891 68.868 -0.004 0.000 0.905 66 T HN 0.367 nan 8.240 nan 0.000 0.516 67 Y N -0.023 120.355 120.300 0.130 0.000 2.753 67 Y HA 0.837 5.386 4.550 -0.002 0.000 0.324 67 Y C -0.169 175.826 175.900 0.157 0.000 1.147 67 Y CA -2.000 56.170 58.100 0.117 0.000 1.173 67 Y CB 0.615 39.137 38.460 0.103 0.000 1.361 67 Y HN 0.384 nan 8.280 nan 0.000 0.545 68 S N 0.787 116.755 115.700 0.447 0.000 2.473 68 S HA 0.629 5.098 4.470 -0.002 0.000 0.307 68 S C -1.573 173.256 174.600 0.381 0.000 1.094 68 S CA -0.679 57.710 58.200 0.315 0.000 1.070 68 S CB 0.525 63.814 63.200 0.148 0.000 1.019 68 S HN 0.743 nan 8.310 nan 0.000 0.480 69 Y N 0.261 120.682 120.300 0.201 0.000 2.689 69 Y HA 0.795 5.344 4.550 -0.001 0.000 0.333 69 Y C -1.104 174.857 175.900 0.101 0.000 1.190 69 Y CA -1.196 56.987 58.100 0.139 0.000 1.063 69 Y CB 1.090 39.665 38.460 0.191 0.000 1.294 69 Y HN 0.560 nan 8.280 nan 0.000 0.466 70 E N 0.868 121.055 120.200 -0.022 0.000 2.275 70 E HA 0.490 4.839 4.350 -0.002 0.000 0.270 70 E C -1.996 174.640 176.600 0.061 0.000 0.882 70 E CA -0.945 55.383 56.400 -0.121 0.000 0.758 70 E CB 2.058 31.738 29.700 -0.034 0.000 1.195 70 E HN 0.966 nan 8.360 nan 0.000 0.419 71 c N 3.997 122.614 118.600 0.028 0.000 2.251 71 c HA 0.651 5.220 4.570 -0.002 0.000 0.323 71 c C -0.478 173.644 174.090 0.055 0.000 1.241 71 c CA -0.211 56.192 56.329 0.123 0.000 1.601 71 c CB -0.399 42.218 42.510 0.180 0.000 2.251 71 c HN 0.528 nan 8.230 nan 0.000 0.488 72 S N 4.840 120.570 115.700 0.049 0.000 2.596 72 S HA 0.406 4.875 4.470 -0.002 0.000 0.318 72 S C -0.008 174.612 174.600 0.033 0.000 1.097 72 S CA -0.135 58.083 58.200 0.030 0.000 1.080 72 S CB 0.527 63.739 63.200 0.020 0.000 0.991 72 S HN 0.933 nan 8.310 nan 0.000 0.471 73 Q N 2.964 122.783 119.800 0.030 0.000 2.434 73 Q HA -0.241 4.098 4.340 -0.002 0.000 0.299 73 Q C 0.938 176.957 176.000 0.032 0.000 1.286 73 Q CA 0.926 56.746 55.803 0.028 0.000 0.872 73 Q CB -1.864 26.887 28.738 0.021 0.000 1.193 73 Q HN 1.535 nan 8.270 nan 0.000 0.466 74 G N -1.873 106.952 108.800 0.042 0.000 2.176 74 G HA2 -0.289 3.670 3.960 -0.002 0.000 0.253 74 G HA3 -0.289 3.670 3.960 -0.002 0.000 0.253 74 G C 0.140 175.065 174.900 0.042 0.000 0.979 74 G CA 0.248 45.373 45.100 0.042 0.000 0.641 74 G HN 0.345 nan 8.290 nan 0.000 0.530 75 T N 1.505 116.086 114.554 0.045 0.000 2.867 75 T HA 0.670 5.019 4.350 -0.002 0.000 0.282 75 T C -0.392 174.348 174.700 0.068 0.000 1.000 75 T CA -0.423 61.702 62.100 0.042 0.000 1.042 75 T CB 1.967 70.854 68.868 0.032 0.000 0.973 75 T HN 0.129 nan 8.240 nan 0.000 0.465 76 L N 2.879 124.142 121.223 0.068 0.000 2.329 76 L HA 0.628 4.967 4.340 -0.002 0.000 0.279 76 L C 0.350 177.274 176.870 0.090 0.000 1.014 76 L CA -0.198 54.710 54.840 0.113 0.000 0.814 76 L CB 1.593 43.703 42.059 0.085 0.000 1.257 76 L HN 0.689 nan 8.230 nan 0.000 0.424 77 T N 1.782 116.412 114.554 0.126 0.000 2.921 77 T HA 0.329 4.678 4.350 -0.002 0.000 0.297 77 T C -0.778 173.989 174.700 0.112 0.000 1.013 77 T CA -0.319 61.830 62.100 0.081 0.000 0.990 77 T CB 1.217 70.117 68.868 0.054 0.000 1.023 77 T HN 0.516 nan 8.240 nan 0.000 0.447 78 c N 5.014 123.648 118.600 0.057 0.000 2.373 78 c HA 0.444 5.013 4.570 -0.002 0.000 0.354 78 c C 0.774 174.891 174.090 0.045 0.000 1.249 78 c CA -1.064 55.295 56.329 0.049 0.000 1.784 78 c CB -0.774 41.706 42.510 -0.050 0.000 2.408 78 c HN 0.639 nan 8.230 nan 0.000 0.542 79 K N 1.851 122.293 120.400 0.069 0.000 2.126 79 K HA 0.277 4.596 4.320 -0.002 0.000 0.257 79 K C 1.275 177.895 176.600 0.035 0.000 1.007 79 K CA -0.183 56.130 56.287 0.044 0.000 0.928 79 K CB 0.749 33.276 32.500 0.044 0.000 1.013 79 K HN 0.843 nan 8.250 nan 0.000 0.473 80 G N 0.924 109.737 108.800 0.022 0.000 2.650 80 G HA2 -0.178 3.781 3.960 -0.002 0.000 0.214 80 G HA3 -0.178 3.781 3.960 -0.002 0.000 0.214 80 G C 0.840 175.751 174.900 0.018 0.000 1.136 80 G CA 0.394 45.503 45.100 0.015 0.000 0.789 80 G HN 0.729 nan 8.290 nan 0.000 0.536 81 D N 1.245 121.660 120.400 0.025 0.000 2.351 81 D HA -0.084 4.555 4.640 -0.002 0.000 0.216 81 D C 0.401 176.720 176.300 0.031 0.000 0.968 81 D CA 0.244 54.259 54.000 0.025 0.000 0.899 81 D CB -0.531 40.285 40.800 0.026 0.000 0.907 81 D HN 0.558 nan 8.370 nan 0.000 0.514 82 N N 0.667 119.392 118.700 0.042 0.000 2.372 82 N HA 0.111 4.850 4.740 -0.002 0.000 0.291 82 N C 0.194 175.723 175.510 0.032 0.000 1.024 82 N CA -0.967 52.113 53.050 0.050 0.000 0.873 82 N CB 1.124 39.670 38.487 0.098 0.000 1.206 82 N HN -0.064 nan 8.380 nan 0.000 0.486 83 N N 1.828 120.540 118.700 0.020 0.000 2.120 83 N HA -0.246 4.493 4.740 -0.002 0.000 0.216 83 N C 1.074 176.579 175.510 -0.009 0.000 1.303 83 N CA 0.741 53.792 53.050 0.000 0.000 0.874 83 N CB -0.029 38.453 38.487 -0.009 0.000 1.066 83 N HN 0.779 nan 8.380 nan 0.000 0.442 84 A N 0.387 123.193 122.820 -0.024 0.000 1.892 84 A HA -0.221 4.098 4.320 -0.002 0.000 0.218 84 A C 2.854 180.415 177.584 -0.038 0.000 1.188 84 A CA 2.306 54.324 52.037 -0.032 0.000 0.631 84 A CB -1.433 17.542 19.000 -0.041 0.000 0.822 84 A HN 0.886 nan 8.150 nan 0.000 0.447 85 c N -0.914 117.658 118.600 -0.047 0.000 2.453 85 c HA 0.128 4.697 4.570 -0.002 0.000 0.277 85 c C 3.166 177.247 174.090 -0.015 0.000 1.262 85 c CA 1.270 57.566 56.329 -0.056 0.000 1.718 85 c CB -1.412 41.044 42.510 -0.089 0.000 2.031 85 c HN 0.702 nan 8.230 nan 0.000 0.480 86 A N 0.822 123.656 122.820 0.023 0.000 1.865 86 A HA 0.058 4.377 4.320 -0.002 0.000 0.217 86 A C 2.561 180.169 177.584 0.040 0.000 1.191 86 A CA 2.642 54.739 52.037 0.101 0.000 0.623 86 A CB -1.462 17.607 19.000 0.116 0.000 0.826 86 A HN 0.959 nan 8.150 nan 0.000 0.444 87 A N -0.274 122.545 122.820 -0.001 0.000 1.884 87 A HA -0.181 4.138 4.320 -0.002 0.000 0.219 87 A C 2.469 180.005 177.584 -0.081 0.000 1.197 87 A CA 2.586 54.598 52.037 -0.042 0.000 0.637 87 A CB -1.119 17.863 19.000 -0.030 0.000 0.827 87 A HN 0.544 nan 8.150 nan 0.000 0.450 88 S N -0.618 115.044 115.700 -0.064 0.000 2.368 88 S HA -0.114 4.355 4.470 -0.002 0.000 0.225 88 S C 1.849 176.399 174.600 -0.084 0.000 1.030 88 S CA 1.416 59.574 58.200 -0.071 0.000 0.999 88 S CB -0.563 62.602 63.200 -0.059 0.000 0.844 88 S HN 0.331 nan 8.310 nan 0.000 0.459 89 V N 0.846 120.715 119.914 -0.074 0.000 2.453 89 V HA -0.176 3.943 4.120 -0.002 0.000 0.247 89 V C 2.557 178.534 176.094 -0.195 0.000 1.048 89 V CA 1.351 63.624 62.300 -0.044 0.000 1.049 89 V CB -0.763 31.080 31.823 0.033 0.000 0.672 89 V HN 0.700 nan 8.190 nan 0.000 0.457 90 c N 0.528 118.822 118.600 -0.511 0.000 2.413 90 c HA -0.240 4.329 4.570 -0.002 0.000 0.277 90 c C 2.511 176.326 174.090 -0.458 0.000 1.228 90 c CA 1.926 57.652 56.329 -1.005 0.000 1.731 90 c CB -1.061 40.972 42.510 -0.795 0.000 2.042 90 c HN 0.692 nan 8.230 nan 0.000 0.468 91 D N -0.846 119.399 120.400 -0.257 0.000 2.144 91 D HA -0.135 4.504 4.640 -0.002 0.000 0.199 91 D C 2.217 178.436 176.300 -0.135 0.000 0.984 91 D CA 1.724 55.627 54.000 -0.161 0.000 0.834 91 D CB -0.112 40.622 40.800 -0.110 0.000 0.955 91 D HN 0.582 nan 8.370 nan 0.000 0.465 92 c N 0.632 119.168 118.600 -0.107 0.000 2.413 92 c HA -0.139 4.430 4.570 -0.002 0.000 0.276 92 c C 2.196 176.237 174.090 -0.081 0.000 1.236 92 c CA 0.649 56.934 56.329 -0.073 0.000 1.735 92 c CB -0.763 41.739 42.510 -0.014 0.000 2.031 92 c HN 0.418 nan 8.230 nan 0.000 0.474 93 D N -0.078 120.237 120.400 -0.142 0.000 2.097 93 D HA -0.094 4.545 4.640 -0.002 0.000 0.197 93 D C 2.284 178.484 176.300 -0.166 0.000 0.984 93 D CA 0.829 54.663 54.000 -0.278 0.000 0.826 93 D CB -0.558 40.142 40.800 -0.166 0.000 0.973 93 D HN 0.447 nan 8.370 nan 0.000 0.460 94 R N 0.516 120.916 120.500 -0.167 0.000 2.097 94 R HA -0.141 4.198 4.340 -0.002 0.000 0.236 94 R C 2.407 178.620 176.300 -0.144 0.000 1.135 94 R CA 1.163 57.183 56.100 -0.134 0.000 0.934 94 R CB -0.546 29.680 30.300 -0.124 0.000 0.846 94 R HN 0.172 nan 8.270 nan 0.000 0.431 95 L N 0.136 121.272 121.223 -0.145 0.000 2.079 95 L HA -0.180 4.159 4.340 -0.002 0.000 0.210 95 L C 2.709 179.435 176.870 -0.240 0.000 1.081 95 L CA 1.408 56.158 54.840 -0.151 0.000 0.752 95 L CB -0.469 41.521 42.059 -0.115 0.000 0.896 95 L HN 0.390 nan 8.230 nan 0.000 0.433 96 A N -0.353 122.275 122.820 -0.320 0.000 1.929 96 A HA -0.074 4.245 4.320 -0.002 0.000 0.216 96 A C 2.504 179.443 177.584 -1.075 0.000 1.176 96 A CA 1.447 53.092 52.037 -0.653 0.000 0.628 96 A CB -0.578 18.016 19.000 -0.677 0.000 0.816 96 A HN 0.387 nan 8.150 nan 0.000 0.444 97 A N 0.022 122.494 122.820 -0.580 0.000 1.930 97 A HA -0.023 4.296 4.320 -0.002 0.000 0.217 97 A C 2.105 179.512 177.584 -0.294 0.000 1.175 97 A CA 1.355 53.133 52.037 -0.431 0.000 0.627 97 A CB -0.540 18.375 19.000 -0.143 0.000 0.815 97 A HN 0.480 nan 8.150 nan 0.000 0.443 98 I N -0.936 119.502 120.570 -0.219 0.000 2.142 98 I HA -0.324 3.845 4.170 -0.002 0.000 0.240 98 I C 2.711 178.757 176.117 -0.119 0.000 1.078 98 I CA 1.410 62.635 61.300 -0.125 0.000 1.343 98 I CB -0.566 37.375 38.000 -0.097 0.000 1.046 98 I HN 0.528 nan 8.210 nan 0.000 0.405 99 c N 1.117 119.608 118.600 -0.183 0.000 2.401 99 c HA -0.242 4.327 4.570 -0.002 0.000 0.276 99 c C 2.834 176.940 174.090 0.025 0.000 1.233 99 c CA 0.866 57.133 56.329 -0.102 0.000 1.753 99 c CB -1.179 41.242 42.510 -0.147 0.000 2.029 99 c HN 0.438 nan 8.230 nan 0.000 0.478 100 F N 1.664 121.545 119.950 -0.114 0.000 2.216 100 F HA 0.020 4.546 4.527 -0.002 0.000 0.300 100 F C 2.560 178.331 175.800 -0.048 0.000 1.085 100 F CA 1.053 58.964 58.000 -0.149 0.000 1.326 100 F CB -1.598 37.119 39.000 -0.473 0.000 1.027 100 F HN 0.315 nan 8.300 nan 0.000 0.497 101 A N -0.037 122.855 122.820 0.119 0.000 2.014 101 A HA 0.116 4.435 4.320 -0.002 0.000 0.218 101 A C 2.566 180.198 177.584 0.080 0.000 1.163 101 A CA 1.376 53.469 52.037 0.093 0.000 0.652 101 A CB -1.312 17.717 19.000 0.048 0.000 0.808 101 A HN 0.373 nan 8.150 nan 0.000 0.449 102 G N -0.484 108.355 108.800 0.065 0.000 2.430 102 G HA2 0.335 4.294 3.960 -0.002 0.000 0.216 102 G HA3 0.335 4.294 3.960 -0.002 0.000 0.216 102 G C 0.778 175.719 174.900 0.069 0.000 1.146 102 G CA 0.714 45.846 45.100 0.053 0.000 0.793 102 G HN 0.778 nan 8.290 nan 0.000 0.537 103 A N 1.190 124.066 122.820 0.094 0.000 2.316 103 A HA 0.638 4.957 4.320 -0.002 0.000 0.284 103 A C -1.957 175.686 177.584 0.097 0.000 1.115 103 A CA -1.189 50.901 52.037 0.090 0.000 0.812 103 A CB 0.493 19.553 19.000 0.099 0.000 1.064 103 A HN 0.202 nan 8.150 nan 0.000 0.489 104 P HA 0.088 nan 4.420 nan 0.000 0.271 104 P C -1.325 176.040 177.300 0.109 0.000 1.218 104 P CA 0.180 63.338 63.100 0.096 0.000 0.780 104 P CB 0.390 32.136 31.700 0.077 0.000 0.901 105 Y N 2.746 123.041 120.300 -0.008 0.000 2.404 105 Y HA 0.200 4.749 4.550 -0.001 0.000 0.344 105 Y C 0.430 176.375 175.900 0.075 0.000 0.970 105 Y CA -0.323 57.748 58.100 -0.049 0.000 1.180 105 Y CB 0.365 38.733 38.460 -0.153 0.000 1.138 105 Y HN 0.284 nan 8.280 nan 0.000 0.510 106 N N 6.285 124.999 118.700 0.022 0.000 2.482 106 N HA -0.012 4.727 4.740 -0.002 0.000 0.242 106 N C -0.099 175.425 175.510 0.023 0.000 1.100 106 N CA 0.129 53.220 53.050 0.068 0.000 0.946 106 N CB 0.819 39.336 38.487 0.050 0.000 1.227 106 N HN 0.862 nan 8.380 nan 0.000 0.508 107 D N 1.287 121.806 120.400 0.198 0.000 2.228 107 D HA -0.154 4.485 4.640 -0.002 0.000 0.203 107 D C 0.718 177.085 176.300 0.112 0.000 0.988 107 D CA 1.349 55.507 54.000 0.264 0.000 0.864 107 D CB 0.032 40.968 40.800 0.227 0.000 0.928 107 D HN 0.516 nan 8.370 nan 0.000 0.469 108 N N -0.199 118.518 118.700 0.029 0.000 2.449 108 N HA 0.032 4.771 4.740 -0.002 0.000 0.191 108 N C 0.467 175.910 175.510 -0.112 0.000 1.161 108 N CA 0.052 53.090 53.050 -0.019 0.000 0.863 108 N CB 0.319 38.796 38.487 -0.016 0.000 0.980 108 N HN 0.034 nan 8.380 nan 0.000 0.458 109 N N -0.532 118.025 118.700 -0.238 0.000 2.177 109 N HA -0.002 4.737 4.740 -0.002 0.000 0.218 109 N C -1.026 174.072 175.510 -0.687 0.000 1.182 109 N CA -0.179 52.569 53.050 -0.503 0.000 0.882 109 N CB 0.268 38.326 38.487 -0.715 0.000 1.052 109 N HN 0.263 nan 8.380 nan 0.000 0.519 110 Y N 2.474 122.513 120.300 -0.435 0.000 2.359 110 Y HA 0.166 4.715 4.550 -0.001 0.000 0.334 110 Y C 0.855 176.668 175.900 -0.144 0.000 1.058 110 Y CA -0.492 57.475 58.100 -0.222 0.000 1.244 110 Y CB 0.190 38.684 38.460 0.057 0.000 1.187 110 Y HN 0.151 nan 8.280 nan 0.000 0.510 111 N N 5.929 124.131 118.700 -0.830 0.000 2.650 111 N HA -0.246 4.493 4.740 -0.002 0.000 0.272 111 N C -0.487 174.843 175.510 -0.300 0.000 1.058 111 N CA 0.736 53.437 53.050 -0.580 0.000 0.765 111 N CB -0.623 37.486 38.487 -0.629 0.000 0.902 111 N HN 0.819 nan 8.380 nan 0.000 0.551 112 I N -1.729 118.678 120.570 -0.271 0.000 3.004 112 I HA 0.244 4.413 4.170 -0.002 0.000 0.287 112 I C 0.033 176.062 176.117 -0.146 0.000 1.144 112 I CA -0.160 61.029 61.300 -0.186 0.000 1.353 112 I CB 0.563 38.452 38.000 -0.185 0.000 1.417 112 I HN -0.031 nan 8.210 nan 0.000 0.602 113 D N 4.777 125.113 120.400 -0.106 0.000 2.456 113 D HA 0.272 4.911 4.640 -0.002 0.000 0.219 113 D C 1.166 177.418 176.300 -0.079 0.000 1.126 113 D CA -0.199 53.750 54.000 -0.086 0.000 0.890 113 D CB 1.603 42.363 40.800 -0.066 0.000 1.025 113 D HN 0.584 nan 8.370 nan 0.000 0.511 114 L N 1.693 122.864 121.223 -0.086 0.000 2.089 114 L HA -0.267 4.072 4.340 -0.002 0.000 0.213 114 L C 2.344 179.176 176.870 -0.064 0.000 1.079 114 L CA 1.184 55.975 54.840 -0.082 0.000 0.758 114 L CB -0.339 41.667 42.059 -0.088 0.000 0.891 114 L HN 0.207 nan 8.230 nan 0.000 0.433 115 K N 0.165 120.533 120.400 -0.054 0.000 2.103 115 K HA -0.156 4.163 4.320 -0.002 0.000 0.207 115 K C 2.202 178.779 176.600 -0.038 0.000 1.048 115 K CA 1.588 57.850 56.287 -0.042 0.000 0.930 115 K CB -0.417 32.062 32.500 -0.035 0.000 0.716 115 K HN 0.355 nan 8.250 nan 0.000 0.444 116 A N 1.517 124.313 122.820 -0.040 0.000 1.897 116 A HA -0.104 4.215 4.320 -0.002 0.000 0.215 116 A C 1.966 179.529 177.584 -0.035 0.000 1.181 116 A CA 1.156 53.172 52.037 -0.036 0.000 0.620 116 A CB -0.147 18.831 19.000 -0.038 0.000 0.821 116 A HN 0.252 nan 8.150 nan 0.000 0.443 117 R N -2.005 118.469 120.500 -0.044 0.000 2.437 117 R HA 0.173 4.512 4.340 -0.002 0.000 0.257 117 R C -0.288 175.994 176.300 -0.030 0.000 0.927 117 R CA 0.255 56.332 56.100 -0.038 0.000 1.078 117 R CB 0.351 30.620 30.300 -0.052 0.000 1.161 117 R HN 0.453 nan 8.270 nan 0.000 0.529 118 c N 1.446 120.023 118.600 -0.038 0.000 2.667 118 c HA 0.302 4.871 4.570 -0.002 0.000 0.261 118 c C 0.298 174.369 174.090 -0.032 0.000 1.590 118 c CA -0.789 55.517 56.329 -0.037 0.000 1.668 118 c CB -0.841 41.620 42.510 -0.081 0.000 2.962 118 c HN 0.375 nan 8.230 nan 0.000 0.525 119 Q N 0.000 119.791 119.800 -0.015 0.000 2.315 119 Q HA 0.000 4.339 4.340 -0.002 0.000 0.214 119 Q CA 0.000 55.797 55.803 -0.010 0.000 1.022 119 Q CB 0.000 28.731 28.738 -0.012 0.000 1.108 119 Q HN 0.000 nan 8.270 nan 0.000 0.481