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 2ejb_1_A DATA FIRST_RESID 1 DATA SEQUENCE MQKIALCITG ASGVIYGIKL LQVLEELDFS VDLVISRNAK VVLKEEXXXX DATA SEQUENCE XXXVLKGLKN VRIHEENDFT SPLASGSRLV HYRGVYVVPC STNTLSCIAN DATA SEQUENCE GINKNLIHRV GEVALKERVP LVLLVREAPY NEIHLENMLK ITRMGGVVVP DATA SEQUENCE ASPAFYHKPQ SIDDMINFVV GKLLDVLRIE HNL 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.256 176.300 -0.074 0.000 1.140 1 M CA 0.000 55.221 55.300 -0.132 0.000 0.988 1 M CB 0.000 32.515 32.600 -0.141 0.000 1.302 2 Q N 2.311 122.089 119.800 -0.038 0.000 2.396 2 Q HA 0.579 4.920 4.340 0.003 0.000 0.221 2 Q C -1.002 175.072 176.000 0.124 0.000 1.025 2 Q CA -0.780 55.059 55.803 0.061 0.000 0.946 2 Q CB 1.096 29.926 28.738 0.152 0.000 1.224 2 Q HN 0.638 nan 8.270 nan 0.000 0.539 3 K N 0.551 120.939 120.400 -0.019 0.000 2.130 3 K HA 0.530 4.851 4.320 0.003 0.000 0.268 3 K C -0.726 175.909 176.600 0.059 0.000 0.983 3 K CA -0.603 55.604 56.287 -0.133 0.000 0.893 3 K CB 1.060 33.092 32.500 -0.780 0.000 1.066 3 K HN 0.385 nan 8.250 nan 0.000 0.450 4 I N 1.527 122.213 120.570 0.194 0.000 2.647 4 I HA 0.357 4.529 4.170 0.003 0.000 0.295 4 I C -0.634 175.661 176.117 0.297 0.000 1.078 4 I CA -0.810 60.617 61.300 0.212 0.000 1.048 4 I CB 1.840 39.849 38.000 0.014 0.000 1.239 4 I HN 0.693 nan 8.210 nan 0.000 0.421 5 A N 6.242 129.181 122.820 0.198 0.000 2.304 5 A HA 0.776 5.098 4.320 0.003 0.000 0.323 5 A C -1.254 176.369 177.584 0.065 0.000 1.195 5 A CA -0.445 51.626 52.037 0.057 0.000 0.826 5 A CB 1.248 20.139 19.000 -0.182 0.000 1.184 5 A HN 0.535 nan 8.150 nan 0.000 0.496 6 L N 3.053 124.317 121.223 0.068 0.000 2.406 6 L HA 0.676 5.018 4.340 0.003 0.000 0.272 6 L C -1.135 175.757 176.870 0.037 0.000 0.980 6 L CA -0.211 54.682 54.840 0.089 0.000 0.831 6 L CB 1.348 43.459 42.059 0.087 0.000 1.253 6 L HN 0.664 nan 8.230 nan 0.000 0.406 7 C N 5.738 125.057 119.300 0.032 0.000 2.379 7 C HA 0.649 5.111 4.460 0.003 0.000 0.323 7 C C 0.028 175.030 174.990 0.020 0.000 1.262 7 C CA -0.934 58.087 59.018 0.005 0.000 1.581 7 C CB 0.670 28.399 27.740 -0.017 0.000 2.221 7 C HN 0.668 nan 8.230 nan 0.000 0.497 8 I N 3.684 124.262 120.570 0.013 0.000 2.382 8 I HA 0.356 4.528 4.170 0.003 0.000 0.285 8 I C 0.677 176.804 176.117 0.016 0.000 1.007 8 I CA 0.181 61.493 61.300 0.019 0.000 1.142 8 I CB 1.563 39.573 38.000 0.017 0.000 1.289 8 I HN 0.780 nan 8.210 nan 0.000 0.453 9 T N 1.576 116.146 114.554 0.027 0.000 2.897 9 T HA 0.492 4.844 4.350 0.003 0.000 0.278 9 T C 0.556 175.275 174.700 0.033 0.000 0.981 9 T CA -0.773 61.345 62.100 0.030 0.000 0.973 9 T CB 1.702 70.599 68.868 0.048 0.000 1.092 9 T HN 0.646 nan 8.240 nan 0.000 0.543 10 G N 0.179 109.000 108.800 0.034 0.000 2.621 10 G HA2 0.551 4.513 3.960 0.003 0.000 0.306 10 G HA3 0.551 4.513 3.960 0.003 0.000 0.306 10 G C -0.225 174.697 174.900 0.037 0.000 0.893 10 G CA -0.233 44.887 45.100 0.032 0.000 1.486 10 G HN 1.103 nan 8.290 nan 0.000 0.477 11 A N 1.896 124.739 122.820 0.038 0.000 2.594 11 A HA 0.749 5.071 4.320 0.003 0.000 0.295 11 A C 0.024 177.635 177.584 0.045 0.000 1.071 11 A CA -0.569 51.492 52.037 0.040 0.000 0.685 11 A CB 1.379 20.404 19.000 0.043 0.000 1.285 11 A HN 0.878 nan 8.150 nan 0.000 0.405 12 S N 0.205 115.931 115.700 0.043 0.000 2.515 12 S HA 0.437 4.909 4.470 0.003 0.000 0.285 12 S C 1.171 175.819 174.600 0.081 0.000 1.265 12 S CA 1.496 59.722 58.200 0.044 0.000 1.079 12 S CB -0.135 63.087 63.200 0.037 0.000 0.877 12 S HN 2.561 nan 8.310 nan 0.000 0.493 13 G N 2.598 111.437 108.800 0.064 0.000 2.147 13 G HA2 -0.220 3.742 3.960 0.003 0.000 0.128 13 G HA3 -0.220 3.742 3.960 0.003 0.000 0.128 13 G C 0.553 175.517 174.900 0.107 0.000 1.026 13 G CA 0.027 45.195 45.100 0.113 0.000 0.693 13 G HN 1.534 nan 8.290 nan 0.000 0.499 14 V N -1.360 118.578 119.914 0.040 0.000 2.828 14 V HA -0.075 4.047 4.120 0.003 0.000 0.260 14 V C 2.498 178.590 176.094 -0.003 0.000 1.101 14 V CA 1.841 64.160 62.300 0.032 0.000 1.123 14 V CB -0.619 31.212 31.823 0.013 0.000 0.704 14 V HN 0.547 nan 8.190 nan 0.000 0.493 15 I N 0.173 120.695 120.570 -0.081 0.000 2.286 15 I HA -0.166 4.006 4.170 0.003 0.000 0.248 15 I C 2.323 178.362 176.117 -0.131 0.000 1.115 15 I CA 1.578 62.791 61.300 -0.144 0.000 1.392 15 I CB -0.458 37.394 38.000 -0.246 0.000 1.065 15 I HN 0.304 nan 8.210 nan 0.000 0.418 16 Y N 0.685 120.964 120.300 -0.034 0.000 2.165 16 Y HA -0.135 4.416 4.550 0.003 0.000 0.286 16 Y C 2.631 178.485 175.900 -0.076 0.000 1.155 16 Y CA 1.605 59.673 58.100 -0.052 0.000 1.164 16 Y CB -1.417 37.016 38.460 -0.045 0.000 0.978 16 Y HN 0.227 nan 8.280 nan 0.000 0.513 17 G N -0.263 108.594 108.800 0.096 0.000 2.422 17 G HA2 -0.169 3.793 3.960 0.003 0.000 0.218 17 G HA3 -0.169 3.793 3.960 0.003 0.000 0.218 17 G C 1.603 176.496 174.900 -0.011 0.000 1.140 17 G CA 0.839 45.950 45.100 0.019 0.000 0.775 17 G HN 0.217 nan 8.290 nan 0.000 0.545 18 I N 0.891 121.454 120.570 -0.011 0.000 2.163 18 I HA -0.053 4.119 4.170 0.003 0.000 0.240 18 I C 2.554 178.654 176.117 -0.029 0.000 1.081 18 I CA 1.208 62.496 61.300 -0.021 0.000 1.353 18 I CB -0.804 37.179 38.000 -0.028 0.000 1.054 18 I HN 0.114 nan 8.210 nan 0.000 0.407 19 K N 1.485 121.864 120.400 -0.034 0.000 2.063 19 K HA -0.195 4.127 4.320 0.003 0.000 0.208 19 K C 2.028 178.596 176.600 -0.054 0.000 1.048 19 K CA 1.340 57.604 56.287 -0.038 0.000 0.928 19 K CB -0.784 31.696 32.500 -0.033 0.000 0.713 19 K HN 0.142 nan 8.250 nan 0.000 0.442 20 L N 0.481 121.658 121.223 -0.076 0.000 2.046 20 L HA -0.053 4.289 4.340 0.003 0.000 0.208 20 L C 2.032 178.833 176.870 -0.116 0.000 1.077 20 L CA 1.556 56.306 54.840 -0.151 0.000 0.747 20 L CB -0.887 41.023 42.059 -0.249 0.000 0.896 20 L HN 0.340 nan 8.230 nan 0.000 0.432 21 L N -0.350 120.831 121.223 -0.069 0.000 2.017 21 L HA -0.245 4.097 4.340 0.003 0.000 0.208 21 L C 2.489 179.356 176.870 -0.004 0.000 1.073 21 L CA 1.911 56.734 54.840 -0.027 0.000 0.745 21 L CB -0.762 41.292 42.059 -0.008 0.000 0.894 21 L HN 0.453 nan 8.230 nan 0.000 0.432 22 Q N -1.045 118.750 119.800 -0.009 0.000 2.096 22 Q HA -0.191 4.151 4.340 0.003 0.000 0.204 22 Q C 2.154 178.164 176.000 0.016 0.000 0.982 22 Q CA 2.050 57.856 55.803 0.005 0.000 0.850 22 Q CB -0.405 28.330 28.738 -0.004 0.000 0.901 22 Q HN 0.500 nan 8.270 nan 0.000 0.422 23 V N 1.187 121.100 119.914 -0.001 0.000 2.343 23 V HA -0.256 3.866 4.120 0.003 0.000 0.247 23 V C 2.214 178.354 176.094 0.077 0.000 1.051 23 V CA 1.517 63.828 62.300 0.018 0.000 1.036 23 V CB -0.600 31.207 31.823 -0.026 0.000 0.654 23 V HN 0.346 nan 8.190 nan 0.000 0.451 24 L N 0.261 121.521 121.223 0.062 0.000 2.042 24 L HA -0.246 4.096 4.340 0.003 0.000 0.210 24 L C 2.684 179.713 176.870 0.264 0.000 1.076 24 L CA 2.274 57.214 54.840 0.167 0.000 0.749 24 L CB -0.634 41.446 42.059 0.034 0.000 0.893 24 L HN 0.523 nan 8.230 nan 0.000 0.432 25 E N 0.743 121.029 120.200 0.144 0.000 2.051 25 E HA -0.255 4.097 4.350 0.003 0.000 0.192 25 E C 1.896 178.553 176.600 0.094 0.000 0.991 25 E CA 1.593 58.062 56.400 0.116 0.000 0.799 25 E CB -0.165 29.577 29.700 0.069 0.000 0.748 25 E HN 0.432 nan 8.360 nan 0.000 0.449 26 E N 0.212 120.460 120.200 0.080 0.000 2.160 26 E HA -0.139 4.213 4.350 0.003 0.000 0.195 26 E C 1.852 178.490 176.600 0.062 0.000 0.991 26 E CA 1.097 57.532 56.400 0.058 0.000 0.810 26 E CB -0.122 29.608 29.700 0.048 0.000 0.742 26 E HN 0.401 nan 8.360 nan 0.000 0.466 27 L N 0.962 122.256 121.223 0.118 0.000 2.612 27 L HA 0.001 4.343 4.340 0.003 0.000 0.230 27 L C -0.450 176.381 176.870 -0.064 0.000 1.140 27 L CA -0.114 54.782 54.840 0.094 0.000 0.896 27 L CB -0.063 42.155 42.059 0.266 0.000 1.065 27 L HN 0.011 nan 8.230 nan 0.000 0.447 28 D N -0.372 120.014 120.400 -0.023 0.000 2.737 28 D HA -0.190 4.452 4.640 0.003 0.000 0.243 28 D C -0.640 175.531 176.300 -0.215 0.000 1.109 28 D CA 0.944 54.882 54.000 -0.103 0.000 0.702 28 D CB -1.378 39.334 40.800 -0.146 0.000 1.068 28 D HN 0.045 nan 8.370 nan 0.000 0.432 29 F N 0.229 120.192 119.950 0.022 0.000 2.480 29 F HA 0.383 4.912 4.527 0.003 0.000 0.329 29 F C 1.053 176.868 175.800 0.025 0.000 1.091 29 F CA -0.647 57.369 58.000 0.027 0.000 0.972 29 F CB 1.674 40.704 39.000 0.051 0.000 1.150 29 F HN -0.309 nan 8.300 nan 0.000 0.467 30 S N 2.350 118.176 115.700 0.210 0.000 2.400 30 S HA 0.386 4.858 4.470 0.003 0.000 0.295 30 S C -0.429 174.269 174.600 0.164 0.000 1.113 30 S CA -0.540 57.737 58.200 0.128 0.000 1.064 30 S CB 0.226 63.460 63.200 0.057 0.000 0.990 30 S HN 0.295 nan 8.310 nan 0.000 0.502 31 V N 4.501 124.510 119.914 0.158 0.000 2.407 31 V HA 0.291 4.413 4.120 0.003 0.000 0.278 31 V C 0.100 176.299 176.094 0.175 0.000 1.037 31 V CA -0.790 61.608 62.300 0.163 0.000 0.900 31 V CB 1.431 33.332 31.823 0.131 0.000 0.983 31 V HN 0.669 nan 8.190 nan 0.000 0.459 32 D N 4.243 124.773 120.400 0.216 0.000 2.329 32 D HA 0.409 5.051 4.640 0.003 0.000 0.232 32 D C -0.638 175.760 176.300 0.162 0.000 1.088 32 D CA -0.224 53.926 54.000 0.251 0.000 0.835 32 D CB 2.285 43.232 40.800 0.245 0.000 1.078 32 D HN 0.309 nan 8.370 nan 0.000 0.495 33 L N 3.391 124.734 121.223 0.199 0.000 2.317 33 L HA 0.446 4.788 4.340 0.003 0.000 0.281 33 L C -1.197 175.742 176.870 0.115 0.000 1.024 33 L CA -0.588 54.323 54.840 0.119 0.000 0.810 33 L CB 1.874 43.987 42.059 0.090 0.000 1.240 33 L HN 0.048 nan 8.230 nan 0.000 0.427 34 V N 6.468 126.407 119.914 0.041 0.000 2.483 34 V HA 0.509 4.631 4.120 0.003 0.000 0.297 34 V C -0.230 175.865 176.094 0.002 0.000 1.027 34 V CA -0.418 61.890 62.300 0.013 0.000 0.855 34 V CB 1.506 33.297 31.823 -0.053 0.000 0.995 34 V HN 0.606 nan 8.190 nan 0.000 0.424 35 I N 4.027 124.599 120.570 0.004 0.000 2.418 35 I HA 0.430 4.602 4.170 0.003 0.000 0.287 35 I C 0.626 176.737 176.117 -0.010 0.000 1.008 35 I CA -0.359 60.941 61.300 0.000 0.000 1.104 35 I CB 2.190 40.195 38.000 0.008 0.000 1.264 35 I HN 0.719 nan 8.210 nan 0.000 0.438 36 S N 5.993 121.685 115.700 -0.013 0.000 2.593 36 S HA 0.239 4.711 4.470 0.003 0.000 0.269 36 S C 1.329 175.927 174.600 -0.004 0.000 1.334 36 S CA -0.611 57.579 58.200 -0.017 0.000 1.015 36 S CB 1.196 64.388 63.200 -0.014 0.000 0.912 36 S HN 0.839 nan 8.310 nan 0.000 0.541 37 R N 1.992 122.491 120.500 -0.002 0.000 2.075 37 R HA -0.125 4.217 4.340 0.003 0.000 0.232 37 R C 1.545 177.851 176.300 0.009 0.000 1.126 37 R CA 1.832 57.935 56.100 0.005 0.000 0.963 37 R CB -1.201 29.103 30.300 0.008 0.000 0.858 37 R HN 0.697 nan 8.270 nan 0.000 0.435 38 N N 0.992 119.699 118.700 0.012 0.000 2.192 38 N HA -0.158 4.584 4.740 0.003 0.000 0.188 38 N C 1.780 177.300 175.510 0.016 0.000 1.013 38 N CA 1.928 54.988 53.050 0.017 0.000 0.863 38 N CB -0.110 38.392 38.487 0.025 0.000 0.990 38 N HN 0.469 nan 8.380 nan 0.000 0.430 39 A N 0.753 123.581 122.820 0.013 0.000 1.929 39 A HA -0.083 4.239 4.320 0.003 0.000 0.216 39 A C 1.930 179.519 177.584 0.009 0.000 1.176 39 A CA 0.986 53.031 52.037 0.013 0.000 0.628 39 A CB -0.148 18.859 19.000 0.012 0.000 0.816 39 A HN 0.169 nan 8.150 nan 0.000 0.444 40 K N 0.133 120.537 120.400 0.007 0.000 2.009 40 K HA -0.157 4.165 4.320 0.003 0.000 0.210 40 K C 2.074 178.676 176.600 0.004 0.000 1.049 40 K CA 1.875 58.164 56.287 0.005 0.000 0.929 40 K CB -0.851 31.651 32.500 0.004 0.000 0.714 40 K HN 0.536 nan 8.250 nan 0.000 0.440 41 V N -0.547 119.371 119.914 0.006 0.000 2.287 41 V HA -0.215 3.907 4.120 0.003 0.000 0.248 41 V C 2.332 178.428 176.094 0.004 0.000 1.053 41 V CA 1.616 63.919 62.300 0.006 0.000 1.027 41 V CB -1.100 30.728 31.823 0.008 0.000 0.646 41 V HN -0.000 nan 8.190 nan 0.000 0.447 42 V N 0.342 120.260 119.914 0.007 0.000 2.282 42 V HA -0.271 3.851 4.120 0.003 0.000 0.249 42 V C 2.636 178.729 176.094 -0.001 0.000 1.057 42 V CA 2.547 64.850 62.300 0.005 0.000 1.032 42 V CB -0.931 30.899 31.823 0.011 0.000 0.645 42 V HN 0.565 nan 8.190 nan 0.000 0.447 43 L N -0.524 120.697 121.223 -0.003 0.000 2.265 43 L HA -0.137 4.205 4.340 0.003 0.000 0.215 43 L C 2.238 179.101 176.870 -0.011 0.000 1.117 43 L CA 1.817 56.650 54.840 -0.011 0.000 0.782 43 L CB -0.574 41.479 42.059 -0.010 0.000 0.914 43 L HN 0.286 nan 8.230 nan 0.000 0.441 44 K N -0.694 119.702 120.400 -0.007 0.000 2.020 44 K HA -0.043 4.279 4.320 0.003 0.000 0.206 44 K C 1.766 178.362 176.600 -0.007 0.000 1.038 44 K CA 1.264 57.547 56.287 -0.006 0.000 0.947 44 K CB -0.207 32.291 32.500 -0.003 0.000 0.744 44 K HN 0.269 nan 8.250 nan 0.000 0.442 45 E N 0.991 121.189 120.200 -0.004 0.000 2.455 45 E HA -0.108 4.244 4.350 0.003 0.000 0.202 45 E C 0.083 176.679 176.600 -0.006 0.000 1.045 45 E CA 0.755 57.153 56.400 -0.003 0.000 0.872 45 E CB 0.120 29.820 29.700 0.001 0.000 0.792 45 E HN 0.334 nan 8.360 nan 0.000 0.542 55 L N 3.827 125.050 121.223 -0.000 0.000 2.433 55 L HA 0.416 4.758 4.340 0.003 0.000 0.284 55 L C -0.363 176.508 176.870 0.001 0.000 1.120 55 L CA 1.033 55.873 54.840 -0.000 0.000 0.879 55 L CB -0.161 41.897 42.059 -0.001 0.000 1.232 55 L HN 0.344 nan 8.230 nan 0.000 0.454 56 K N 3.017 123.419 120.400 0.002 0.000 2.316 56 K HA 0.461 4.783 4.320 0.003 0.000 0.251 56 K C 0.542 177.145 176.600 0.005 0.000 0.934 56 K CA -0.457 55.832 56.287 0.004 0.000 0.802 56 K CB 2.168 34.672 32.500 0.006 0.000 1.171 56 K HN 0.572 nan 8.250 nan 0.000 0.426 57 G N 2.352 111.155 108.800 0.005 0.000 3.448 57 G HA2 0.180 4.142 3.960 0.003 0.000 0.261 57 G HA3 0.180 4.142 3.960 0.003 0.000 0.261 57 G C 0.281 175.186 174.900 0.009 0.000 1.173 57 G CA -0.173 44.931 45.100 0.005 0.000 0.835 57 G HN 0.310 nan 8.290 nan 0.000 0.534 58 L N 0.216 121.446 121.223 0.012 0.000 2.417 58 L HA 0.400 4.742 4.340 0.003 0.000 0.268 58 L C 0.158 177.039 176.870 0.020 0.000 1.158 58 L CA -0.447 54.403 54.840 0.018 0.000 0.819 58 L CB 1.161 43.233 42.059 0.022 0.000 1.112 58 L HN -0.010 nan 8.230 nan 0.000 0.458 59 K N 1.531 121.945 120.400 0.024 0.000 2.118 59 K HA 0.322 4.644 4.320 0.003 0.000 0.254 59 K C 0.004 176.624 176.600 0.033 0.000 0.961 59 K CA -0.677 55.624 56.287 0.023 0.000 0.876 59 K CB 0.715 33.225 32.500 0.017 0.000 1.077 59 K HN 0.469 nan 8.250 nan 0.000 0.440 60 N N -0.588 118.129 118.700 0.029 0.000 2.727 60 N HA -0.159 4.583 4.740 0.003 0.000 0.249 60 N C -1.312 174.232 175.510 0.056 0.000 1.048 60 N CA 0.588 53.661 53.050 0.038 0.000 0.714 60 N CB -1.499 37.011 38.487 0.038 0.000 0.959 60 N HN 0.187 nan 8.380 nan 0.000 0.544 61 V N 0.349 120.293 119.914 0.050 0.000 2.417 61 V HA 0.359 4.481 4.120 0.003 0.000 0.291 61 V C 0.768 176.893 176.094 0.052 0.000 1.024 61 V CA -0.752 61.587 62.300 0.064 0.000 0.861 61 V CB 2.229 34.085 31.823 0.055 0.000 0.985 61 V HN 0.194 nan 8.190 nan 0.000 0.436 62 R N 5.046 125.593 120.500 0.078 0.000 2.265 62 R HA 0.630 4.972 4.340 0.003 0.000 0.328 62 R C -1.028 175.295 176.300 0.037 0.000 0.969 62 R CA -0.519 55.598 56.100 0.027 0.000 0.832 62 R CB 0.923 31.255 30.300 0.054 0.000 1.139 62 R HN 0.706 nan 8.270 nan 0.000 0.457 63 I N 4.400 124.936 120.570 -0.056 0.000 2.396 63 I HA 0.266 4.438 4.170 0.003 0.000 0.292 63 I C 0.145 176.163 176.117 -0.165 0.000 0.999 63 I CA -0.602 60.691 61.300 -0.012 0.000 1.310 63 I CB 1.225 39.221 38.000 -0.007 0.000 1.404 63 I HN 0.504 nan 8.210 nan 0.000 0.496 64 H N 4.979 124.044 119.070 -0.009 0.000 2.538 64 H HA 0.311 4.868 4.556 0.003 0.000 0.353 64 H C -0.688 174.616 175.328 -0.040 0.000 1.109 64 H CA -0.920 55.113 56.048 -0.024 0.000 1.192 64 H CB 1.967 31.705 29.762 -0.040 0.000 1.555 64 H HN 0.465 nan 8.280 nan 0.000 0.518 65 E N 2.319 122.553 120.200 0.057 0.000 2.376 65 E HA -0.055 4.297 4.350 0.003 0.000 0.266 65 E C 1.109 177.697 176.600 -0.019 0.000 1.009 65 E CA 0.053 56.463 56.400 0.017 0.000 0.902 65 E CB 0.857 30.568 29.700 0.017 0.000 0.972 65 E HN 0.757 nan 8.360 nan 0.000 0.439 66 E N 2.704 122.881 120.200 -0.038 0.000 2.331 66 E HA -0.235 4.116 4.350 0.003 0.000 0.199 66 E C 0.763 177.288 176.600 -0.126 0.000 1.008 66 E CA 1.225 57.568 56.400 -0.095 0.000 0.843 66 E CB -0.009 29.648 29.700 -0.072 0.000 0.761 66 E HN 0.363 nan 8.360 nan 0.000 0.507 67 N N 0.691 119.369 118.700 -0.038 0.000 2.184 67 N HA -0.057 4.684 4.740 0.003 0.000 0.206 67 N C -0.369 175.232 175.510 0.151 0.000 1.151 67 N CA 0.022 53.120 53.050 0.080 0.000 0.878 67 N CB 0.165 38.725 38.487 0.121 0.000 1.014 67 N HN 0.003 nan 8.380 nan 0.000 0.512 68 D N 0.625 121.036 120.400 0.019 0.000 2.402 68 D HA 0.098 4.740 4.640 0.003 0.000 0.235 68 D C -0.319 175.991 176.300 0.015 0.000 1.226 68 D CA -0.582 53.465 54.000 0.079 0.000 0.918 68 D CB -0.243 40.591 40.800 0.057 0.000 1.043 68 D HN -0.006 nan 8.370 nan 0.000 0.506 69 F N 1.197 121.154 119.950 0.012 0.000 2.804 69 F HA 0.041 4.569 4.527 0.001 0.000 0.303 69 F C 2.433 178.243 175.800 0.016 0.000 1.154 69 F CA 0.447 58.451 58.000 0.007 0.000 1.401 69 F CB -0.237 38.764 39.000 0.002 0.000 1.106 69 F HN 0.384 nan 8.300 nan 0.000 0.568 70 T N -4.491 110.162 114.554 0.165 0.000 3.065 70 T HA 0.044 4.396 4.350 0.003 0.000 0.252 70 T C 1.130 175.886 174.700 0.094 0.000 1.099 70 T CA 0.196 62.365 62.100 0.115 0.000 1.063 70 T CB -0.346 68.578 68.868 0.094 0.000 0.948 70 T HN 0.066 nan 8.240 nan 0.000 0.506 71 S N 2.835 118.590 115.700 0.091 0.000 2.571 71 S HA 0.056 4.528 4.470 0.003 0.000 0.298 71 S C -1.353 173.290 174.600 0.072 0.000 1.280 71 S CA -0.833 57.443 58.200 0.128 0.000 1.052 71 S CB 0.655 63.907 63.200 0.086 0.000 0.799 71 S HN 0.150 nan 8.310 nan 0.000 0.501 72 P HA -0.066 nan 4.420 nan 0.000 0.216 72 P C 1.315 178.607 177.300 -0.012 0.000 1.150 72 P CA 1.071 64.222 63.100 0.085 0.000 0.837 72 P CB -0.011 31.788 31.700 0.166 0.000 0.786 73 L N -1.313 119.825 121.223 -0.143 0.000 2.261 73 L HA -0.143 4.198 4.340 0.003 0.000 0.216 73 L C 2.044 178.793 176.870 -0.202 0.000 1.114 73 L CA 1.202 55.872 54.840 -0.284 0.000 0.777 73 L CB -0.953 40.839 42.059 -0.445 0.000 0.910 73 L HN -0.017 nan 8.230 nan 0.000 0.440 74 A N -1.312 121.435 122.820 -0.121 0.000 2.278 74 A HA 0.142 4.464 4.320 0.003 0.000 0.212 74 A C 0.847 178.417 177.584 -0.024 0.000 1.213 74 A CA 0.089 52.083 52.037 -0.072 0.000 0.840 74 A CB -0.045 18.937 19.000 -0.031 0.000 0.866 74 A HN 0.244 nan 8.150 nan 0.000 0.489 75 S N -0.708 114.977 115.700 -0.025 0.000 2.456 75 S HA 0.458 4.930 4.470 0.003 0.000 0.316 75 S C 1.406 175.999 174.600 -0.011 0.000 1.089 75 S CA -0.184 58.018 58.200 0.003 0.000 1.101 75 S CB 1.635 64.855 63.200 0.033 0.000 0.995 75 S HN 0.449 nan 8.310 nan 0.000 0.468 76 G N 2.361 111.154 108.800 -0.013 0.000 2.440 76 G HA2 -0.233 3.729 3.960 0.003 0.000 0.218 76 G HA3 -0.233 3.729 3.960 0.003 0.000 0.218 76 G C 1.619 176.509 174.900 -0.017 0.000 1.154 76 G CA 1.179 46.263 45.100 -0.027 0.000 0.767 76 G HN 0.775 nan 8.290 nan 0.000 0.552 77 S N 0.370 116.077 115.700 0.012 0.000 2.402 77 S HA -0.093 4.378 4.470 0.003 0.000 0.233 77 S C 2.273 176.935 174.600 0.102 0.000 1.030 77 S CA 1.160 59.384 58.200 0.040 0.000 1.003 77 S CB -0.179 63.058 63.200 0.061 0.000 0.813 77 S HN 0.299 nan 8.310 nan 0.000 0.477 78 R N 0.503 121.075 120.500 0.120 0.000 2.105 78 R HA 0.345 4.686 4.340 0.003 0.000 0.214 78 R C 2.362 178.832 176.300 0.284 0.000 1.091 78 R CA 0.406 56.647 56.100 0.236 0.000 1.007 78 R CB -1.201 29.211 30.300 0.186 0.000 0.912 78 R HN 0.374 nan 8.270 nan 0.000 0.450 79 L N 2.220 123.489 121.223 0.076 0.000 2.191 79 L HA -0.108 4.233 4.340 0.003 0.000 0.212 79 L C 2.160 179.077 176.870 0.078 0.000 1.103 79 L CA 1.426 56.246 54.840 -0.033 0.000 0.769 79 L CB -0.385 41.563 42.059 -0.186 0.000 0.908 79 L HN 0.003 nan 8.230 nan 0.000 0.438 80 V N -3.712 116.172 119.914 -0.050 0.000 3.026 80 V HA -0.228 3.894 4.120 0.003 0.000 0.265 80 V C 1.966 177.952 176.094 -0.180 0.000 1.121 80 V CA 1.362 63.566 62.300 -0.159 0.000 1.142 80 V CB -1.132 30.522 31.823 -0.282 0.000 0.730 80 V HN 0.455 nan 8.190 nan 0.000 0.503 81 H N -1.668 117.507 119.070 0.176 0.000 2.539 81 H HA 0.310 4.867 4.556 0.003 0.000 0.269 81 H C 0.053 175.414 175.328 0.055 0.000 0.980 81 H CA -0.246 55.856 56.048 0.091 0.000 1.152 81 H CB -0.109 29.671 29.762 0.029 0.000 1.407 81 H HN 0.532 nan 8.280 nan 0.000 0.564 82 Y N 0.679 121.018 120.300 0.065 0.000 2.307 82 Y HA 0.130 4.681 4.550 0.003 0.000 0.324 82 Y C 1.948 177.854 175.900 0.010 0.000 1.238 82 Y CA -0.439 57.684 58.100 0.039 0.000 1.280 82 Y CB 1.498 39.956 38.460 -0.003 0.000 1.248 82 Y HN -0.107 nan 8.280 nan 0.000 0.508 83 R N 0.838 121.423 120.500 0.142 0.000 2.193 83 R HA 0.197 4.539 4.340 0.003 0.000 0.213 83 R C 0.085 176.380 176.300 -0.009 0.000 1.055 83 R CA 0.907 57.049 56.100 0.070 0.000 0.995 83 R CB -0.001 30.354 30.300 0.091 0.000 0.893 83 R HN 0.942 nan 8.270 nan 0.000 0.459 84 G N -1.288 107.497 108.800 -0.024 0.000 2.338 84 G HA2 0.310 4.272 3.960 0.003 0.000 0.295 84 G HA3 0.310 4.272 3.960 0.003 0.000 0.295 84 G C -2.001 172.765 174.900 -0.223 0.000 1.461 84 G CA -0.776 44.218 45.100 -0.176 0.000 0.817 84 G HN -0.037 nan 8.290 nan 0.000 0.556 85 V N 0.731 120.460 119.914 -0.307 0.000 2.483 85 V HA 0.560 4.682 4.120 0.003 0.000 0.297 85 V C -1.103 174.813 176.094 -0.297 0.000 1.027 85 V CA -0.651 61.500 62.300 -0.248 0.000 0.855 85 V CB 1.218 32.931 31.823 -0.183 0.000 0.995 85 V HN 0.658 nan 8.190 nan 0.000 0.424 86 Y N 2.911 123.173 120.300 -0.065 0.000 2.387 86 Y HA 0.636 5.188 4.550 0.003 0.000 0.336 86 Y C 0.136 176.006 175.900 -0.050 0.000 1.067 86 Y CA -0.875 57.189 58.100 -0.059 0.000 1.114 86 Y CB 2.221 40.643 38.460 -0.063 0.000 1.208 86 Y HN 0.340 nan 8.280 nan 0.000 0.458 87 V N 4.742 124.740 119.914 0.140 0.000 2.320 87 V HA 0.299 4.421 4.120 0.003 0.000 0.268 87 V C -1.040 175.094 176.094 0.067 0.000 1.021 87 V CA -0.610 61.732 62.300 0.071 0.000 0.813 87 V CB 0.803 32.649 31.823 0.039 0.000 1.054 87 V HN 0.502 nan 8.190 nan 0.000 0.444 88 V N 6.818 126.766 119.914 0.057 0.000 2.447 88 V HA 0.484 4.606 4.120 0.003 0.000 0.292 88 V C -2.287 173.832 176.094 0.042 0.000 1.021 88 V CA -1.473 60.845 62.300 0.030 0.000 0.850 88 V CB 2.486 34.296 31.823 -0.021 0.000 1.005 88 V HN 0.553 nan 8.190 nan 0.000 0.426 89 P HA 0.285 nan 4.420 nan 0.000 0.281 89 P C -0.821 176.504 177.300 0.041 0.000 1.264 89 P CA -0.599 62.532 63.100 0.053 0.000 0.824 89 P CB 1.928 33.681 31.700 0.089 0.000 1.092 90 C N 2.800 122.118 119.300 0.030 0.000 2.239 90 C HA 0.433 4.895 4.460 0.003 0.000 0.323 90 C C 1.051 176.056 174.990 0.026 0.000 1.205 90 C CA -0.132 58.904 59.018 0.030 0.000 1.584 90 C CB -1.405 26.347 27.740 0.021 0.000 2.201 90 C HN 0.685 nan 8.230 nan 0.000 0.475 91 S N 3.918 119.640 115.700 0.037 0.000 2.576 91 S HA 0.094 4.566 4.470 0.003 0.000 0.272 91 S C 1.358 175.970 174.600 0.021 0.000 1.352 91 S CA 0.476 58.695 58.200 0.032 0.000 1.021 91 S CB 0.850 64.079 63.200 0.049 0.000 0.887 91 S HN 0.980 nan 8.310 nan 0.000 0.542 92 T N -0.901 113.659 114.554 0.009 0.000 2.833 92 T HA -0.204 4.148 4.350 0.003 0.000 0.269 92 T C 1.643 176.371 174.700 0.047 0.000 1.054 92 T CA 1.415 63.524 62.100 0.015 0.000 1.135 92 T CB -0.816 68.062 68.868 0.017 0.000 0.869 92 T HN 0.765 nan 8.240 nan 0.000 0.466 93 N N 1.081 119.809 118.700 0.047 0.000 2.106 93 N HA -0.140 4.602 4.740 0.003 0.000 0.188 93 N C 1.793 177.297 175.510 -0.010 0.000 1.029 93 N CA 1.854 54.925 53.050 0.035 0.000 0.848 93 N CB -0.449 38.075 38.487 0.061 0.000 1.007 93 N HN 0.393 nan 8.380 nan 0.000 0.423 94 T N 1.920 116.494 114.554 0.033 0.000 2.788 94 T HA -0.113 4.238 4.350 0.003 0.000 0.268 94 T C 1.904 176.571 174.700 -0.055 0.000 1.044 94 T CA 0.834 62.944 62.100 0.017 0.000 1.139 94 T CB -0.292 68.657 68.868 0.137 0.000 0.867 94 T HN 0.197 nan 8.240 nan 0.000 0.454 95 L N 1.135 122.347 121.223 -0.018 0.000 2.012 95 L HA -0.046 4.295 4.340 0.003 0.000 0.210 95 L C 2.526 179.369 176.870 -0.044 0.000 1.073 95 L CA 2.083 56.909 54.840 -0.024 0.000 0.748 95 L CB -1.141 40.912 42.059 -0.009 0.000 0.891 95 L HN 0.171 nan 8.230 nan 0.000 0.431 96 S N -1.508 114.168 115.700 -0.040 0.000 2.345 96 S HA -0.211 4.261 4.470 0.003 0.000 0.220 96 S C 2.173 176.712 174.600 -0.103 0.000 1.031 96 S CA 1.387 59.559 58.200 -0.048 0.000 0.996 96 S CB -0.813 62.374 63.200 -0.021 0.000 0.882 96 S HN 0.710 nan 8.310 nan 0.000 0.445 97 C N 1.276 120.458 119.300 -0.196 0.000 2.398 97 C HA -0.071 4.391 4.460 0.003 0.000 0.276 97 C C 2.459 177.320 174.990 -0.215 0.000 1.222 97 C CA 0.909 59.740 59.018 -0.311 0.000 1.746 97 C CB -1.519 25.720 27.740 -0.835 0.000 2.039 97 C HN 0.632 nan 8.230 nan 0.000 0.470 98 I N 1.202 121.667 120.570 -0.176 0.000 2.252 98 I HA -0.171 4.000 4.170 0.003 0.000 0.245 98 I C 2.747 178.830 176.117 -0.057 0.000 1.102 98 I CA 1.544 62.795 61.300 -0.081 0.000 1.385 98 I CB -0.607 37.366 38.000 -0.045 0.000 1.064 98 I HN 0.269 nan 8.210 nan 0.000 0.414 99 A N 0.614 123.400 122.820 -0.057 0.000 2.019 99 A HA -0.165 4.157 4.320 0.003 0.000 0.219 99 A C 1.930 179.491 177.584 -0.039 0.000 1.164 99 A CA 1.647 53.658 52.037 -0.043 0.000 0.644 99 A CB -0.452 18.525 19.000 -0.038 0.000 0.805 99 A HN 0.444 nan 8.150 nan 0.000 0.449 100 N N -1.458 117.213 118.700 -0.047 0.000 2.254 100 N HA 0.134 4.876 4.740 0.003 0.000 0.190 100 N C 1.071 176.563 175.510 -0.031 0.000 1.107 100 N CA 0.930 53.957 53.050 -0.037 0.000 0.869 100 N CB 0.586 39.050 38.487 -0.039 0.000 0.983 100 N HN 0.587 nan 8.380 nan 0.000 0.487 101 G N 1.510 110.289 108.800 -0.034 0.000 2.143 101 G HA2 -0.262 3.699 3.960 0.003 0.000 0.248 101 G HA3 -0.262 3.699 3.960 0.003 0.000 0.248 101 G C 0.035 174.933 174.900 -0.003 0.000 0.991 101 G CA -0.144 44.947 45.100 -0.015 0.000 0.689 101 G HN 0.297 nan 8.290 nan 0.000 0.522 102 I N 0.783 121.338 120.570 -0.025 0.000 2.371 102 I HA 0.254 4.425 4.170 0.003 0.000 0.290 102 I C -0.392 175.746 176.117 0.035 0.000 1.028 102 I CA -0.661 60.637 61.300 -0.003 0.000 1.345 102 I CB 1.022 39.005 38.000 -0.028 0.000 1.407 102 I HN -0.039 nan 8.210 nan 0.000 0.501 103 N N 6.216 124.997 118.700 0.135 0.000 2.564 103 N HA 0.181 4.922 4.740 0.003 0.000 0.248 103 N C 0.297 176.019 175.510 0.353 0.000 0.986 103 N CA -0.442 52.785 53.050 0.295 0.000 0.921 103 N CB 1.680 40.330 38.487 0.271 0.000 1.136 103 N HN 0.504 nan 8.380 nan 0.000 0.509 104 K N 1.422 122.152 120.400 0.549 0.000 2.323 104 K HA 0.064 4.386 4.320 0.003 0.000 0.197 104 K C -0.154 176.574 176.600 0.213 0.000 1.043 104 K CA 0.579 57.058 56.287 0.320 0.000 0.997 104 K CB 0.277 32.967 32.500 0.317 0.000 0.807 104 K HN 0.636 nan 8.250 nan 0.000 0.497 105 N N -1.437 117.259 118.700 -0.008 0.000 2.972 105 N HA 0.000 4.742 4.740 0.003 0.000 0.262 105 N C 0.240 175.484 175.510 -0.442 0.000 1.478 105 N CA -0.773 52.178 53.050 -0.165 0.000 0.841 105 N CB 0.302 38.573 38.487 -0.361 0.000 1.512 105 N HN -0.141 nan 8.380 nan 0.000 0.548 106 L N 0.476 121.270 121.223 -0.716 0.000 2.042 106 L HA 0.142 4.484 4.340 0.003 0.000 0.210 106 L C 1.662 178.294 176.870 -0.398 0.000 1.076 106 L CA 1.604 55.985 54.840 -0.765 0.000 0.749 106 L CB -0.812 40.896 42.059 -0.585 0.000 0.893 106 L HN 0.710 nan 8.230 nan 0.000 0.432 107 I N -0.907 119.470 120.570 -0.322 0.000 2.194 107 I HA -0.403 3.769 4.170 0.003 0.000 0.246 107 I C 2.368 178.456 176.117 -0.049 0.000 1.093 107 I CA 1.896 63.087 61.300 -0.183 0.000 1.355 107 I CB -0.620 37.288 38.000 -0.153 0.000 1.046 107 I HN 0.459 nan 8.210 nan 0.000 0.413 108 H N -0.441 118.588 119.070 -0.069 0.000 2.353 108 H HA -0.178 4.380 4.556 0.004 0.000 0.300 108 H C 2.405 177.712 175.328 -0.034 0.000 1.090 108 H CA 0.960 56.991 56.048 -0.028 0.000 1.327 108 H CB -0.036 29.737 29.762 0.017 0.000 1.383 108 H HN 0.123 nan 8.280 nan 0.000 0.508 109 R N 1.418 121.955 120.500 0.060 0.000 2.091 109 R HA -0.116 4.226 4.340 0.003 0.000 0.238 109 R C 2.109 178.387 176.300 -0.038 0.000 1.136 109 R CA 1.335 57.449 56.100 0.024 0.000 0.959 109 R CB -0.887 29.397 30.300 -0.027 0.000 0.856 109 R HN 0.151 nan 8.270 nan 0.000 0.437 110 V N 0.206 120.061 119.914 -0.099 0.000 2.490 110 V HA -0.120 4.002 4.120 0.003 0.000 0.250 110 V C 2.254 178.292 176.094 -0.094 0.000 1.061 110 V CA 1.994 64.216 62.300 -0.130 0.000 1.064 110 V CB -1.045 30.671 31.823 -0.179 0.000 0.670 110 V HN 0.645 nan 8.190 nan 0.000 0.461 111 G N -0.454 108.318 108.800 -0.048 0.000 2.402 111 G HA2 -0.263 3.699 3.960 0.003 0.000 0.216 111 G HA3 -0.263 3.699 3.960 0.003 0.000 0.216 111 G C 1.525 176.405 174.900 -0.034 0.000 1.162 111 G CA 0.832 45.910 45.100 -0.037 0.000 0.777 111 G HN 0.591 nan 8.290 nan 0.000 0.539 112 E N 0.195 120.386 120.200 -0.015 0.000 2.110 112 E HA -0.102 4.250 4.350 0.003 0.000 0.193 112 E C 2.511 179.096 176.600 -0.026 0.000 0.988 112 E CA 1.131 57.525 56.400 -0.011 0.000 0.804 112 E CB -0.085 29.623 29.700 0.014 0.000 0.745 112 E HN 0.256 nan 8.360 nan 0.000 0.458 113 V N 1.417 121.307 119.914 -0.040 0.000 2.358 113 V HA -0.227 3.895 4.120 0.003 0.000 0.246 113 V C 2.563 178.616 176.094 -0.068 0.000 1.047 113 V CA 1.718 63.986 62.300 -0.053 0.000 1.035 113 V CB -0.825 30.954 31.823 -0.075 0.000 0.658 113 V HN 0.456 nan 8.190 nan 0.000 0.452 114 A N -0.045 122.725 122.820 -0.084 0.000 1.883 114 A HA -0.180 4.142 4.320 0.003 0.000 0.217 114 A C 2.235 179.779 177.584 -0.065 0.000 1.186 114 A CA 1.930 53.914 52.037 -0.089 0.000 0.624 114 A CB -0.573 18.365 19.000 -0.103 0.000 0.822 114 A HN 0.498 nan 8.150 nan 0.000 0.444 115 L N -0.100 121.091 121.223 -0.054 0.000 2.017 115 L HA -0.232 4.110 4.340 0.003 0.000 0.208 115 L C 2.702 179.550 176.870 -0.037 0.000 1.073 115 L CA 2.051 56.866 54.840 -0.043 0.000 0.745 115 L CB -0.509 41.529 42.059 -0.035 0.000 0.894 115 L HN 0.624 nan 8.230 nan 0.000 0.432 116 K N -0.627 119.753 120.400 -0.033 0.000 2.217 116 K HA -0.103 4.219 4.320 0.003 0.000 0.202 116 K C 1.261 177.841 176.600 -0.032 0.000 1.051 116 K CA 1.017 57.287 56.287 -0.028 0.000 0.952 116 K CB -0.010 32.477 32.500 -0.021 0.000 0.736 116 K HN 0.224 nan 8.250 nan 0.000 0.453 117 E N 0.943 121.118 120.200 -0.042 0.000 2.474 117 E HA 0.064 4.416 4.350 0.003 0.000 0.195 117 E C -0.291 176.281 176.600 -0.047 0.000 1.039 117 E CA -0.076 56.296 56.400 -0.047 0.000 0.881 117 E CB 0.397 30.062 29.700 -0.058 0.000 0.970 117 E HN 0.209 nan 8.360 nan 0.000 0.486 118 R N -0.267 120.207 120.500 -0.044 0.000 3.525 118 R HA -0.129 4.213 4.340 0.003 0.000 0.276 118 R C -0.394 175.878 176.300 -0.048 0.000 1.116 118 R CA 0.228 56.303 56.100 -0.042 0.000 0.745 118 R CB -3.150 27.130 30.300 -0.034 0.000 1.185 118 R HN -0.015 nan 8.270 nan 0.000 0.454 119 V N 1.783 121.662 119.914 -0.058 0.000 2.498 119 V HA 0.213 4.334 4.120 0.003 0.000 0.279 119 V C -1.526 174.521 176.094 -0.078 0.000 1.048 119 V CA -1.580 60.683 62.300 -0.061 0.000 0.967 119 V CB 1.514 33.294 31.823 -0.071 0.000 0.988 119 V HN 0.027 nan 8.190 nan 0.000 0.473 120 P HA 0.022 nan 4.420 nan 0.000 0.260 120 P C -0.878 176.330 177.300 -0.153 0.000 1.172 120 P CA 0.174 63.208 63.100 -0.111 0.000 0.760 120 P CB 0.245 31.871 31.700 -0.123 0.000 0.773 121 L N 5.848 126.991 121.223 -0.133 0.000 2.349 121 L HA 0.492 4.834 4.340 0.003 0.000 0.278 121 L C -1.228 175.571 176.870 -0.119 0.000 0.996 121 L CA -0.457 54.303 54.840 -0.133 0.000 0.825 121 L CB 1.877 43.882 42.059 -0.089 0.000 1.243 121 L HN 0.043 nan 8.230 nan 0.000 0.412 122 V N 6.035 125.868 119.914 -0.137 0.000 2.487 122 V HA 0.569 4.690 4.120 0.003 0.000 0.298 122 V C -0.711 175.408 176.094 0.041 0.000 1.028 122 V CA -0.588 61.686 62.300 -0.044 0.000 0.860 122 V CB 1.584 33.389 31.823 -0.030 0.000 0.991 122 V HN 0.494 nan 8.190 nan 0.000 0.427 123 L N 5.146 126.385 121.223 0.025 0.000 2.346 123 L HA 0.622 4.964 4.340 0.003 0.000 0.276 123 L C -0.559 176.317 176.870 0.009 0.000 1.006 123 L CA -0.521 54.333 54.840 0.023 0.000 0.817 123 L CB 1.614 43.673 42.059 -0.001 0.000 1.272 123 L HN 0.587 nan 8.230 nan 0.000 0.421 124 L N 4.049 125.271 121.223 -0.002 0.000 2.295 124 L HA 0.603 4.945 4.340 0.003 0.000 0.281 124 L C -0.774 176.075 176.870 -0.035 0.000 1.018 124 L CA -0.177 54.634 54.840 -0.048 0.000 0.841 124 L CB 1.323 43.320 42.059 -0.103 0.000 1.218 124 L HN 0.320 nan 8.230 nan 0.000 0.424 125 V N 5.337 125.237 119.914 -0.023 0.000 2.481 125 V HA 0.613 4.735 4.120 0.003 0.000 0.286 125 V C 0.102 176.209 176.094 0.022 0.000 1.042 125 V CA -0.695 61.607 62.300 0.004 0.000 0.928 125 V CB 1.470 33.299 31.823 0.010 0.000 0.986 125 V HN 0.650 nan 8.190 nan 0.000 0.462 126 R N 3.763 124.279 120.500 0.026 0.000 2.545 126 R HA 0.555 4.897 4.340 0.003 0.000 0.289 126 R C -1.232 175.077 176.300 0.015 0.000 1.327 126 R CA -0.312 55.807 56.100 0.030 0.000 1.040 126 R CB 1.317 31.648 30.300 0.051 0.000 1.176 126 R HN 0.907 nan 8.270 nan 0.000 0.518 127 E N 1.979 122.183 120.200 0.007 0.000 2.412 127 E HA 0.767 5.119 4.350 0.003 0.000 0.279 127 E C -2.179 174.329 176.600 -0.154 0.000 0.984 127 E CA -0.544 55.825 56.400 -0.052 0.000 0.788 127 E CB 2.128 31.758 29.700 -0.117 0.000 1.277 127 E HN 0.547 nan 8.360 nan 0.000 0.455 128 A N 3.195 125.939 122.820 -0.128 0.000 2.530 128 A HA 0.627 4.949 4.320 0.003 0.000 0.297 128 A C -2.747 174.799 177.584 -0.062 0.000 1.059 128 A CA -1.077 50.852 52.037 -0.180 0.000 0.782 128 A CB 0.496 19.394 19.000 -0.171 0.000 1.301 128 A HN 0.490 nan 8.150 nan 0.000 0.394 129 P HA 0.635 nan 4.420 nan 0.000 0.282 129 P C -1.070 176.263 177.300 0.055 0.000 1.287 129 P CA -0.289 62.766 63.100 -0.076 0.000 0.792 129 P CB 0.181 31.877 31.700 -0.007 0.000 1.163 130 Y N 0.233 120.609 120.300 0.127 0.000 2.310 130 Y HA 0.315 4.867 4.550 0.003 0.000 0.326 130 Y C 1.061 177.066 175.900 0.176 0.000 1.151 130 Y CA -0.742 57.507 58.100 0.248 0.000 1.195 130 Y CB 0.263 38.815 38.460 0.152 0.000 1.210 130 Y HN 0.385 nan 8.280 nan 0.000 0.483 131 N N -0.334 118.541 118.700 0.291 0.000 2.563 131 N HA 0.229 4.971 4.740 0.003 0.000 0.288 131 N C 0.297 175.785 175.510 -0.037 0.000 1.246 131 N CA -0.690 52.358 53.050 -0.004 0.000 0.946 131 N CB 0.565 38.938 38.487 -0.190 0.000 1.213 131 N HN 0.571 nan 8.380 nan 0.000 0.578 132 E N -0.426 119.741 120.200 -0.055 0.000 2.118 132 E HA -0.114 4.238 4.350 0.003 0.000 0.195 132 E C 1.405 177.960 176.600 -0.074 0.000 0.992 132 E CA 1.170 57.544 56.400 -0.044 0.000 0.804 132 E CB -0.318 29.360 29.700 -0.037 0.000 0.741 132 E HN 0.535 nan 8.360 nan 0.000 0.458 133 I N 0.454 120.939 120.570 -0.140 0.000 2.179 133 I HA -0.298 3.874 4.170 0.003 0.000 0.242 133 I C 2.130 178.207 176.117 -0.067 0.000 1.088 133 I CA 1.476 62.700 61.300 -0.125 0.000 1.357 133 I CB -0.499 37.401 38.000 -0.167 0.000 1.051 133 I HN 0.202 nan 8.210 nan 0.000 0.409 134 H N 0.112 119.164 119.070 -0.030 0.000 2.319 134 H HA -0.176 4.381 4.556 0.003 0.000 0.299 134 H C 2.136 177.358 175.328 -0.176 0.000 1.092 134 H CA 0.924 56.925 56.048 -0.078 0.000 1.302 134 H CB 0.083 29.831 29.762 -0.024 0.000 1.373 134 H HN 0.134 nan 8.280 nan 0.000 0.497 135 L N 1.075 122.267 121.223 -0.051 0.000 2.017 135 L HA -0.148 4.194 4.340 0.003 0.000 0.208 135 L C 2.145 178.967 176.870 -0.080 0.000 1.073 135 L CA 1.637 56.404 54.840 -0.121 0.000 0.745 135 L CB -1.001 41.017 42.059 -0.068 0.000 0.894 135 L HN 0.390 nan 8.230 nan 0.000 0.432 136 E N -0.582 119.587 120.200 -0.051 0.000 2.150 136 E HA -0.173 4.179 4.350 0.003 0.000 0.193 136 E C 1.913 178.489 176.600 -0.040 0.000 0.985 136 E CA 0.980 57.355 56.400 -0.041 0.000 0.814 136 E CB -0.077 29.602 29.700 -0.035 0.000 0.752 136 E HN 0.615 nan 8.360 nan 0.000 0.466 137 N N 0.295 118.974 118.700 -0.035 0.000 2.142 137 N HA -0.106 4.636 4.740 0.003 0.000 0.186 137 N C 1.879 177.363 175.510 -0.045 0.000 1.023 137 N CA 0.918 53.949 53.050 -0.031 0.000 0.852 137 N CB -0.003 38.478 38.487 -0.011 0.000 0.998 137 N HN 0.095 nan 8.380 nan 0.000 0.424 138 M N 0.487 120.048 119.600 -0.066 0.000 2.175 138 M HA -0.108 4.373 4.480 0.003 0.000 0.264 138 M C 2.078 178.340 176.300 -0.063 0.000 1.063 138 M CA 1.084 56.336 55.300 -0.080 0.000 1.119 138 M CB -0.155 32.363 32.600 -0.137 0.000 1.377 138 M HN 0.233 nan 8.290 nan 0.000 0.415 139 L N 0.141 121.329 121.223 -0.059 0.000 2.056 139 L HA -0.231 4.111 4.340 0.003 0.000 0.207 139 L C 2.539 179.388 176.870 -0.035 0.000 1.078 139 L CA 1.422 56.236 54.840 -0.043 0.000 0.749 139 L CB -0.313 41.723 42.059 -0.038 0.000 0.901 139 L HN 0.261 nan 8.230 nan 0.000 0.433 140 K N 0.125 120.504 120.400 -0.035 0.000 2.026 140 K HA -0.198 4.124 4.320 0.003 0.000 0.208 140 K C 2.002 178.583 176.600 -0.031 0.000 1.048 140 K CA 1.305 57.574 56.287 -0.030 0.000 0.929 140 K CB 0.023 32.505 32.500 -0.029 0.000 0.713 140 K HN 0.093 nan 8.250 nan 0.000 0.439 141 I N 1.441 121.990 120.570 -0.035 0.000 2.127 141 I HA -0.265 3.906 4.170 0.003 0.000 0.241 141 I C 2.100 178.198 176.117 -0.033 0.000 1.075 141 I CA 1.667 62.946 61.300 -0.035 0.000 1.334 141 I CB -1.538 36.440 38.000 -0.037 0.000 1.040 141 I HN 0.312 nan 8.210 nan 0.000 0.405 142 T N 0.833 115.367 114.554 -0.033 0.000 2.652 142 T HA -0.210 4.142 4.350 0.003 0.000 0.267 142 T C 2.063 176.748 174.700 -0.025 0.000 1.039 142 T CA 1.478 63.561 62.100 -0.028 0.000 1.153 142 T CB -0.294 68.557 68.868 -0.028 0.000 0.863 142 T HN 0.290 nan 8.240 nan 0.000 0.428 143 R N 0.431 120.917 120.500 -0.024 0.000 2.127 143 R HA 0.095 4.437 4.340 0.003 0.000 0.238 143 R C 2.273 178.561 176.300 -0.021 0.000 1.134 143 R CA 1.098 57.186 56.100 -0.020 0.000 0.975 143 R CB -0.284 30.005 30.300 -0.019 0.000 0.865 143 R HN 0.411 nan 8.270 nan 0.000 0.447 144 M N -0.764 118.821 119.600 -0.024 0.000 2.659 144 M HA 0.075 4.556 4.480 0.003 0.000 0.243 144 M C 0.908 177.192 176.300 -0.027 0.000 1.111 144 M CA 0.861 56.146 55.300 -0.025 0.000 1.070 144 M CB 0.777 33.361 32.600 -0.027 0.000 1.525 144 M HN 0.525 nan 8.290 nan 0.000 0.517 145 G N -0.259 108.525 108.800 -0.027 0.000 2.213 145 G HA2 -0.173 3.789 3.960 0.003 0.000 0.226 145 G HA3 -0.173 3.789 3.960 0.003 0.000 0.226 145 G C 0.379 175.258 174.900 -0.035 0.000 0.992 145 G CA -0.328 44.755 45.100 -0.029 0.000 0.632 145 G HN 0.607 nan 8.290 nan 0.000 0.511 146 G N -0.694 108.084 108.800 -0.037 0.000 2.606 146 G HA2 0.572 4.534 3.960 0.003 0.000 0.252 146 G HA3 0.572 4.534 3.960 0.003 0.000 0.252 146 G C -0.246 174.633 174.900 -0.036 0.000 1.206 146 G CA 0.335 45.409 45.100 -0.043 0.000 0.861 146 G HN 1.005 nan 8.290 nan 0.000 0.561 147 V N 0.630 120.522 119.914 -0.037 0.000 2.448 147 V HA 0.347 4.469 4.120 0.003 0.000 0.295 147 V C -0.172 175.910 176.094 -0.020 0.000 1.025 147 V CA -0.622 61.663 62.300 -0.026 0.000 0.859 147 V CB 1.687 33.496 31.823 -0.022 0.000 0.988 147 V HN 0.492 nan 8.190 nan 0.000 0.431 148 V N 5.939 125.842 119.914 -0.019 0.000 2.370 148 V HA 0.455 4.577 4.120 0.003 0.000 0.283 148 V C -0.211 175.877 176.094 -0.010 0.000 1.023 148 V CA -0.482 61.807 62.300 -0.020 0.000 0.857 148 V CB 1.806 33.607 31.823 -0.036 0.000 0.985 148 V HN 0.612 nan 8.190 nan 0.000 0.443 149 V N 7.994 127.903 119.914 -0.010 0.000 2.378 149 V HA 0.420 4.541 4.120 0.003 0.000 0.288 149 V C -2.169 173.915 176.094 -0.018 0.000 1.016 149 V CA -1.744 60.549 62.300 -0.013 0.000 0.840 149 V CB 1.932 33.736 31.823 -0.032 0.000 0.994 149 V HN 0.716 nan 8.190 nan 0.000 0.431 150 P HA 0.273 nan 4.420 nan 0.000 0.278 150 P C -0.390 176.893 177.300 -0.028 0.000 1.238 150 P CA -0.426 62.698 63.100 0.039 0.000 0.794 150 P CB 1.587 33.363 31.700 0.127 0.000 0.955 151 A N 2.548 125.319 122.820 -0.082 0.000 3.037 151 A HA 0.285 4.607 4.320 0.003 0.000 0.272 151 A C 0.286 177.842 177.584 -0.047 0.000 1.723 151 A CA 0.086 51.995 52.037 -0.214 0.000 1.413 151 A CB -1.144 17.658 19.000 -0.331 0.000 1.112 151 A HN 0.377 nan 8.150 nan 0.000 0.606 152 S N 4.028 119.744 115.700 0.028 0.000 2.269 152 S HA 0.378 4.850 4.470 0.003 0.000 0.194 152 S C -2.407 172.268 174.600 0.126 0.000 1.547 152 S CA -0.878 57.366 58.200 0.074 0.000 1.186 152 S CB 0.600 63.849 63.200 0.082 0.000 1.069 152 S HN 0.684 nan 8.310 nan 0.000 0.473 153 P HA 0.349 nan 4.420 nan 0.000 0.269 153 P C -0.457 176.582 177.300 -0.435 0.000 1.215 153 P CA -0.224 62.846 63.100 -0.050 0.000 0.780 153 P CB 0.702 32.363 31.700 -0.066 0.000 0.898 154 A N 1.321 123.497 122.820 -1.073 0.000 2.282 154 A HA 0.641 4.963 4.320 0.003 0.000 0.324 154 A C -0.306 176.749 177.584 -0.881 0.000 1.119 154 A CA -0.595 50.951 52.037 -0.818 0.000 0.880 154 A CB 0.443 18.955 19.000 -0.814 0.000 1.294 154 A HN 0.411 nan 8.150 nan 0.000 0.493 155 F N -0.464 119.128 119.950 -0.598 0.000 2.708 155 F HA 0.237 4.765 4.527 0.003 0.000 0.300 155 F C 0.779 176.387 175.800 -0.320 0.000 1.118 155 F CA -0.239 57.539 58.000 -0.370 0.000 1.307 155 F CB -0.521 38.324 39.000 -0.260 0.000 0.986 155 F HN 0.657 nan 8.300 nan 0.000 0.522 156 Y N -0.376 119.786 120.300 -0.229 0.000 2.053 156 Y HA -0.261 4.291 4.550 0.003 0.000 0.277 156 Y C 2.161 177.959 175.900 -0.169 0.000 1.159 156 Y CA 1.585 59.536 58.100 -0.249 0.000 1.125 156 Y CB -0.680 37.503 38.460 -0.461 0.000 0.969 156 Y HN 0.129 nan 8.280 nan 0.000 0.492 157 H N 0.978 120.167 119.070 0.198 0.000 2.572 157 H HA 0.095 4.653 4.556 0.003 0.000 0.278 157 H C -0.035 175.341 175.328 0.079 0.000 1.050 157 H CA 0.115 56.241 56.048 0.130 0.000 1.168 157 H CB -0.700 29.144 29.762 0.137 0.000 1.316 157 H HN 0.301 nan 8.280 nan 0.000 0.610 158 K N 1.087 121.573 120.400 0.143 0.000 4.418 158 K HA -0.121 4.200 4.320 0.003 0.000 0.285 158 K C -2.394 174.264 176.600 0.097 0.000 0.874 158 K CA -0.026 56.334 56.287 0.122 0.000 0.844 158 K CB -0.845 31.719 32.500 0.106 0.000 1.691 158 K HN 0.419 nan 8.250 nan 0.000 0.433 159 P HA -0.077 nan 4.420 nan 0.000 0.272 159 P C 0.114 177.432 177.300 0.030 0.000 1.223 159 P CA 0.014 63.118 63.100 0.007 0.000 0.784 159 P CB 1.102 32.730 31.700 -0.120 0.000 0.923 160 Q N 0.918 120.733 119.800 0.025 0.000 2.422 160 Q HA 0.068 4.410 4.340 0.003 0.000 0.255 160 Q C 0.285 176.294 176.000 0.016 0.000 0.864 160 Q CA 0.468 56.288 55.803 0.029 0.000 0.968 160 Q CB 0.483 29.238 28.738 0.029 0.000 1.130 160 Q HN 0.585 nan 8.270 nan 0.000 0.556 161 S N -1.073 114.630 115.700 0.005 0.000 2.677 161 S HA 0.468 4.940 4.470 0.003 0.000 0.304 161 S C 1.121 175.710 174.600 -0.018 0.000 1.108 161 S CA -0.755 57.443 58.200 -0.004 0.000 0.944 161 S CB 0.623 63.821 63.200 -0.003 0.000 1.127 161 S HN 0.225 nan 8.310 nan 0.000 0.511 162 I N 0.555 121.111 120.570 -0.023 0.000 2.454 162 I HA -0.123 4.049 4.170 0.003 0.000 0.254 162 I C 2.157 178.252 176.117 -0.038 0.000 1.156 162 I CA 1.591 62.869 61.300 -0.037 0.000 1.433 162 I CB -0.474 37.498 38.000 -0.046 0.000 1.082 162 I HN 0.812 nan 8.210 nan 0.000 0.432 163 D N 1.164 121.547 120.400 -0.029 0.000 2.144 163 D HA -0.215 4.427 4.640 0.003 0.000 0.199 163 D C 1.691 177.995 176.300 0.006 0.000 0.984 163 D CA 1.282 55.269 54.000 -0.021 0.000 0.834 163 D CB 0.089 40.879 40.800 -0.016 0.000 0.955 163 D HN 0.180 nan 8.370 nan 0.000 0.465 164 D N -0.651 119.756 120.400 0.011 0.000 2.178 164 D HA -0.096 4.546 4.640 0.003 0.000 0.202 164 D C 1.976 178.317 176.300 0.069 0.000 0.974 164 D CA 0.699 54.722 54.000 0.038 0.000 0.841 164 D CB -0.116 40.699 40.800 0.024 0.000 0.953 164 D HN 0.404 nan 8.370 nan 0.000 0.478 165 M N -0.307 119.310 119.600 0.029 0.000 2.288 165 M HA 0.030 4.511 4.480 0.003 0.000 0.266 165 M C 2.132 178.561 176.300 0.215 0.000 1.072 165 M CA 0.635 55.973 55.300 0.064 0.000 1.132 165 M CB 0.128 32.705 32.600 -0.039 0.000 1.386 165 M HN -0.034 nan 8.290 nan 0.000 0.432 166 I N 0.559 121.211 120.570 0.136 0.000 2.226 166 I HA -0.292 3.880 4.170 0.003 0.000 0.245 166 I C 1.774 177.997 176.117 0.177 0.000 1.100 166 I CA 1.150 62.551 61.300 0.168 0.000 1.374 166 I CB -0.620 37.348 38.000 -0.053 0.000 1.057 166 I HN 0.311 nan 8.210 nan 0.000 0.413 167 N N 0.828 119.591 118.700 0.106 0.000 2.223 167 N HA -0.198 4.544 4.740 0.003 0.000 0.185 167 N C 1.653 177.204 175.510 0.068 0.000 1.016 167 N CA 1.106 54.190 53.050 0.056 0.000 0.863 167 N CB -0.475 38.037 38.487 0.042 0.000 0.983 167 N HN 0.299 nan 8.380 nan 0.000 0.429 168 F N 1.281 121.258 119.950 0.046 0.000 2.075 168 F HA -0.167 4.362 4.527 0.003 0.000 0.297 168 F C 1.984 177.805 175.800 0.036 0.000 1.113 168 F CA 1.128 59.173 58.000 0.077 0.000 1.218 168 F CB -0.495 38.566 39.000 0.100 0.000 0.984 168 F HN -0.178 nan 8.300 nan 0.000 0.472 169 V N -0.045 119.889 119.914 0.033 0.000 2.343 169 V HA -0.294 3.828 4.120 0.003 0.000 0.247 169 V C 2.423 178.389 176.094 -0.214 0.000 1.051 169 V CA 1.669 63.884 62.300 -0.142 0.000 1.036 169 V CB -0.909 30.853 31.823 -0.101 0.000 0.654 169 V HN 0.329 nan 8.190 nan 0.000 0.451 170 V N 1.061 120.906 119.914 -0.115 0.000 2.407 170 V HA -0.175 3.947 4.120 0.003 0.000 0.248 170 V C 2.617 178.525 176.094 -0.310 0.000 1.055 170 V CA 2.128 64.319 62.300 -0.180 0.000 1.049 170 V CB -1.380 30.370 31.823 -0.120 0.000 0.662 170 V HN 0.615 nan 8.190 nan 0.000 0.455 171 G N -0.670 107.909 108.800 -0.369 0.000 2.408 171 G HA2 -0.192 3.770 3.960 0.003 0.000 0.217 171 G HA3 -0.192 3.770 3.960 0.003 0.000 0.217 171 G C 1.691 176.395 174.900 -0.328 0.000 1.150 171 G CA 0.407 45.180 45.100 -0.544 0.000 0.776 171 G HN 0.317 nan 8.290 nan 0.000 0.542 172 K N 0.167 120.348 120.400 -0.365 0.000 2.057 172 K HA 0.100 4.421 4.320 0.003 0.000 0.206 172 K C 2.555 179.073 176.600 -0.137 0.000 1.050 172 K CA 0.562 56.684 56.287 -0.275 0.000 0.935 172 K CB -0.496 31.775 32.500 -0.382 0.000 0.715 172 K HN 0.345 nan 8.250 nan 0.000 0.439 173 L N 0.574 121.702 121.223 -0.159 0.000 2.083 173 L HA -0.164 4.178 4.340 0.003 0.000 0.209 173 L C 2.411 179.303 176.870 0.035 0.000 1.083 173 L CA 0.905 55.706 54.840 -0.065 0.000 0.752 173 L CB -0.366 41.563 42.059 -0.216 0.000 0.899 173 L HN 0.094 nan 8.230 nan 0.000 0.433 174 L N -0.712 120.473 121.223 -0.063 0.000 2.109 174 L HA -0.186 4.156 4.340 0.003 0.000 0.207 174 L C 2.143 179.101 176.870 0.146 0.000 1.086 174 L CA 0.851 55.725 54.840 0.057 0.000 0.760 174 L CB -0.538 41.519 42.059 -0.002 0.000 0.910 174 L HN 0.253 nan 8.230 nan 0.000 0.437 175 D N -0.305 120.174 120.400 0.132 0.000 2.178 175 D HA -0.146 4.495 4.640 0.003 0.000 0.201 175 D C 2.319 178.659 176.300 0.066 0.000 0.980 175 D CA 0.977 55.046 54.000 0.114 0.000 0.842 175 D CB -0.124 40.727 40.800 0.085 0.000 0.948 175 D HN 0.101 nan 8.370 nan 0.000 0.472 176 V N 0.594 120.544 119.914 0.061 0.000 2.392 176 V HA -0.208 3.914 4.120 0.003 0.000 0.249 176 V C 1.813 177.924 176.094 0.029 0.000 1.059 176 V CA 1.153 63.478 62.300 0.041 0.000 1.051 176 V CB -0.157 31.698 31.823 0.052 0.000 0.658 176 V HN 0.161 nan 8.190 nan 0.000 0.455 177 L N -0.547 120.708 121.223 0.052 0.000 2.741 177 L HA 0.347 4.689 4.340 0.003 0.000 0.237 177 L C 0.989 177.889 176.870 0.050 0.000 1.178 177 L CA 0.199 55.050 54.840 0.018 0.000 0.973 177 L CB -0.677 41.364 42.059 -0.029 0.000 1.255 177 L HN 0.255 nan 8.230 nan 0.000 0.498 178 R N -0.714 119.823 120.500 0.061 0.000 3.758 178 R HA -0.174 4.168 4.340 0.003 0.000 0.299 178 R C -0.180 176.175 176.300 0.093 0.000 1.182 178 R CA 0.546 56.683 56.100 0.061 0.000 0.809 178 R CB -2.675 27.650 30.300 0.041 0.000 1.249 178 R HN 0.254 nan 8.270 nan 0.000 0.497 179 I N 2.243 122.896 120.570 0.139 0.000 2.337 179 I HA 0.052 4.223 4.170 0.003 0.000 0.291 179 I C 1.198 177.425 176.117 0.184 0.000 1.046 179 I CA -0.398 61.023 61.300 0.203 0.000 1.324 179 I CB 0.666 38.800 38.000 0.224 0.000 1.409 179 I HN 0.200 nan 8.210 nan 0.000 0.494 180 E N 6.897 127.163 120.200 0.110 0.000 2.414 180 E HA 0.202 4.553 4.350 0.003 0.000 0.263 180 E C -0.813 175.822 176.600 0.058 0.000 1.000 180 E CA -0.209 56.185 56.400 -0.009 0.000 0.914 180 E CB 0.518 30.212 29.700 -0.010 0.000 0.948 180 E HN 0.730 nan 8.360 nan 0.000 0.444 181 H N -0.247 118.843 119.070 0.035 0.000 2.960 181 H HA 0.392 4.950 4.556 0.003 0.000 0.323 181 H C -1.109 174.222 175.328 0.005 0.000 1.326 181 H CA -1.271 54.793 56.048 0.026 0.000 1.124 181 H CB 0.753 30.527 29.762 0.020 0.000 1.853 181 H HN 0.463 nan 8.280 nan 0.000 0.536 182 N N 0.940 119.771 118.700 0.220 0.000 2.553 182 N HA 0.224 4.966 4.740 0.003 0.000 0.298 182 N C -0.893 174.695 175.510 0.131 0.000 1.596 182 N CA -0.152 52.972 53.050 0.124 0.000 0.910 182 N CB 1.004 39.524 38.487 0.055 0.000 1.336 182 N HN 0.313 nan 8.380 nan 0.000 0.497 183 L N 0.000 121.354 121.223 0.218 0.000 2.949 183 L HA 0.000 4.342 4.340 0.003 0.000 0.249 183 L CA 0.000 54.879 54.840 0.065 0.000 0.813 183 L CB 0.000 42.026 42.059 -0.056 0.000 0.961 183 L HN 0.000 nan 8.230 nan 0.000 0.502