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 3d3h_1_A DATA FIRST_RESID 61 DATA SEQUENCE QKRFYVSIDK IPEHVINAFV ATEDRNFWHH FGIDPVAIVR AAIXXXXXXX DATA SEQUENCE XXQGGSTITQ QLAKNLFLTR ERTLERKIKE ALLAIKIERT FDKKKIMELY DATA SEQUENCE LNQIYLGSGA YGVEAAAQVY FGKHVWELSL DEAALLAALP KAPAKYNPFY DATA SEQUENCE HPERALQRRN LVLKRMLEEG YITPEQYEEA VNK 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 61 Q HA 0.000 nan 4.340 nan 0.000 0.214 61 Q C 0.000 175.995 176.000 -0.009 0.000 1.003 61 Q CA 0.000 55.799 55.803 -0.006 0.000 1.022 61 Q CB 0.000 28.658 28.738 -0.133 0.000 1.108 62 K N 1.304 121.668 120.400 -0.059 0.000 3.025 62 K HA 0.134 4.453 4.320 -0.002 0.000 0.260 62 K C -0.664 175.941 176.600 0.008 0.000 1.023 62 K CA -0.038 56.238 56.287 -0.019 0.000 1.194 62 K CB 0.185 32.656 32.500 -0.048 0.000 1.094 62 K HN 0.050 nan 8.250 nan 0.000 0.460 63 R N 0.576 121.073 120.500 -0.005 0.000 2.625 63 R HA 0.211 4.550 4.340 -0.002 0.000 0.286 63 R C -1.106 175.158 176.300 -0.061 0.000 1.406 63 R CA -0.360 55.705 56.100 -0.058 0.000 1.052 63 R CB 0.047 30.236 30.300 -0.185 0.000 1.203 63 R HN 0.348 nan 8.270 nan 0.000 0.502 64 F N 1.483 121.500 119.950 0.112 0.000 3.038 64 F HA -0.077 4.449 4.527 -0.002 0.000 0.472 64 F C -0.956 174.922 175.800 0.129 0.000 0.805 64 F CA -0.821 57.246 58.000 0.112 0.000 1.157 64 F CB 0.088 39.133 39.000 0.076 0.000 2.835 64 F HN 0.383 nan 8.300 nan 0.000 0.445 65 Y N 1.628 122.066 120.300 0.231 0.000 2.299 65 Y HA 0.620 5.169 4.550 -0.002 0.000 0.326 65 Y C -0.863 175.119 175.900 0.137 0.000 1.164 65 Y CA -0.231 57.951 58.100 0.136 0.000 1.234 65 Y CB 1.553 40.063 38.460 0.082 0.000 1.219 65 Y HN -0.037 nan 8.280 nan 0.000 0.497 66 V N 6.326 126.188 119.914 -0.087 0.000 2.668 66 V HA 0.410 4.529 4.120 -0.002 0.000 0.304 66 V C -0.926 175.161 176.094 -0.011 0.000 1.071 66 V CA -0.408 61.941 62.300 0.082 0.000 0.894 66 V CB 1.735 33.632 31.823 0.124 0.000 1.008 66 V HN 0.954 nan 8.190 nan 0.000 0.425 67 S N 5.615 121.410 115.700 0.158 0.000 2.579 67 S HA 0.162 4.630 4.470 -0.002 0.000 0.275 67 S C 1.117 175.753 174.600 0.059 0.000 1.345 67 S CA 0.248 58.537 58.200 0.149 0.000 1.031 67 S CB 1.019 64.300 63.200 0.136 0.000 0.892 67 S HN 1.058 nan 8.310 nan 0.000 0.529 68 I N 1.690 122.295 120.570 0.058 0.000 2.315 68 I HA -0.209 3.960 4.170 -0.002 0.000 0.251 68 I C 1.596 177.743 176.117 0.050 0.000 1.125 68 I CA 1.947 63.276 61.300 0.048 0.000 1.392 68 I CB -0.782 37.266 38.000 0.079 0.000 1.065 68 I HN 0.903 nan 8.210 nan 0.000 0.424 69 D N -0.639 119.786 120.400 0.042 0.000 2.378 69 D HA -0.164 4.475 4.640 -0.002 0.000 0.222 69 D C 1.578 177.876 176.300 -0.003 0.000 0.980 69 D CA 0.984 54.995 54.000 0.018 0.000 0.907 69 D CB -0.378 40.426 40.800 0.007 0.000 0.899 69 D HN 0.380 nan 8.370 nan 0.000 0.527 70 K N -0.191 120.215 120.400 0.010 0.000 2.374 70 K HA 0.268 4.587 4.320 -0.002 0.000 0.202 70 K C 0.036 176.718 176.600 0.138 0.000 1.040 70 K CA -0.212 56.077 56.287 0.003 0.000 1.085 70 K CB 1.062 33.516 32.500 -0.076 0.000 0.873 70 K HN 0.217 nan 8.250 nan 0.000 0.539 71 I N 3.270 123.900 120.570 0.101 0.000 2.315 71 I HA 0.186 4.354 4.170 -0.002 0.000 0.291 71 I C -2.340 173.827 176.117 0.083 0.000 1.006 71 I CA -2.513 58.849 61.300 0.105 0.000 1.265 71 I CB 0.992 39.018 38.000 0.045 0.000 1.387 71 I HN -0.237 nan 8.210 nan 0.000 0.475 72 P HA 0.004 nan 4.420 nan 0.000 0.267 72 P C 0.519 177.831 177.300 0.020 0.000 1.200 72 P CA -0.152 62.978 63.100 0.050 0.000 0.772 72 P CB 0.594 32.337 31.700 0.072 0.000 0.855 73 E N 1.173 121.340 120.200 -0.055 0.000 2.085 73 E HA -0.233 4.116 4.350 -0.002 0.000 0.194 73 E C 1.681 178.269 176.600 -0.020 0.000 0.994 73 E CA 1.662 58.020 56.400 -0.071 0.000 0.801 73 E CB -0.530 29.081 29.700 -0.148 0.000 0.743 73 E HN 0.545 nan 8.360 nan 0.000 0.453 74 H N 0.309 119.385 119.070 0.009 0.000 2.387 74 H HA -0.062 4.493 4.556 -0.002 0.000 0.299 74 H C 2.351 177.687 175.328 0.014 0.000 1.099 74 H CA 0.987 57.037 56.048 0.002 0.000 1.315 74 H CB -0.412 29.353 29.762 0.005 0.000 1.380 74 H HN -0.010 nan 8.280 nan 0.000 0.513 75 V N 0.940 120.960 119.914 0.176 0.000 2.307 75 V HA -0.189 3.930 4.120 -0.002 0.000 0.245 75 V C 2.683 178.933 176.094 0.260 0.000 1.045 75 V CA 1.451 63.873 62.300 0.204 0.000 1.024 75 V CB -0.490 31.438 31.823 0.174 0.000 0.651 75 V HN 0.258 nan 8.190 nan 0.000 0.449 76 I N 0.617 121.274 120.570 0.145 0.000 2.179 76 I HA -0.232 3.937 4.170 -0.002 0.000 0.242 76 I C 2.349 178.510 176.117 0.074 0.000 1.088 76 I CA 1.533 62.902 61.300 0.115 0.000 1.357 76 I CB -0.553 37.513 38.000 0.109 0.000 1.051 76 I HN 0.348 nan 8.210 nan 0.000 0.409 77 N N 1.099 119.768 118.700 -0.052 0.000 2.188 77 N HA -0.100 4.639 4.740 -0.002 0.000 0.184 77 N C 1.877 177.295 175.510 -0.154 0.000 1.018 77 N CA 1.500 54.339 53.050 -0.350 0.000 0.858 77 N CB -0.356 37.777 38.487 -0.590 0.000 0.989 77 N HN 0.359 nan 8.380 nan 0.000 0.426 78 A N 0.162 122.977 122.820 -0.009 0.000 1.898 78 A HA -0.053 4.266 4.320 -0.002 0.000 0.216 78 A C 1.999 179.529 177.584 -0.090 0.000 1.181 78 A CA 0.916 52.927 52.037 -0.042 0.000 0.620 78 A CB -0.823 18.118 19.000 -0.099 0.000 0.819 78 A HN 0.181 nan 8.150 nan 0.000 0.442 79 F N -0.421 119.512 119.950 -0.028 0.000 2.146 79 F HA -0.116 4.410 4.527 -0.002 0.000 0.298 79 F C 2.451 178.228 175.800 -0.037 0.000 1.096 79 F CA 1.463 59.454 58.000 -0.015 0.000 1.275 79 F CB -0.356 38.651 39.000 0.011 0.000 1.008 79 F HN 0.026 nan 8.300 nan 0.000 0.480 80 V N -0.147 119.833 119.914 0.111 0.000 2.295 80 V HA -0.318 3.801 4.120 -0.002 0.000 0.246 80 V C 2.562 178.752 176.094 0.161 0.000 1.049 80 V CA 1.866 64.210 62.300 0.074 0.000 1.024 80 V CB -1.268 30.627 31.823 0.119 0.000 0.648 80 V HN 0.354 nan 8.190 nan 0.000 0.447 81 A N -0.473 122.472 122.820 0.209 0.000 1.933 81 A HA -0.216 4.103 4.320 -0.002 0.000 0.218 81 A C 2.361 180.011 177.584 0.111 0.000 1.175 81 A CA 2.554 54.737 52.037 0.244 0.000 0.628 81 A CB -0.773 18.413 19.000 0.310 0.000 0.814 81 A HN 0.544 nan 8.150 nan 0.000 0.444 82 T N -0.765 113.814 114.554 0.042 0.000 2.852 82 T HA -0.012 4.337 4.350 -0.002 0.000 0.256 82 T C 1.710 176.414 174.700 0.008 0.000 1.038 82 T CA 1.260 63.351 62.100 -0.016 0.000 1.141 82 T CB -0.055 68.742 68.868 -0.117 0.000 0.869 82 T HN 0.450 nan 8.240 nan 0.000 0.439 83 E N 0.578 120.800 120.200 0.037 0.000 2.307 83 E HA 0.106 4.455 4.350 -0.002 0.000 0.195 83 E C 0.079 176.707 176.600 0.047 0.000 0.975 83 E CA 0.561 56.990 56.400 0.048 0.000 0.878 83 E CB 0.406 30.161 29.700 0.091 0.000 0.845 83 E HN 0.321 nan 8.360 nan 0.000 0.488 84 D N -0.000 120.442 120.400 0.070 0.000 2.826 84 D HA 0.035 4.674 4.640 -0.002 0.000 0.239 84 D C 0.951 177.362 176.300 0.185 0.000 1.329 84 D CA -0.083 53.991 54.000 0.123 0.000 0.854 84 D CB 0.199 41.081 40.800 0.136 0.000 1.494 84 D HN -0.047 nan 8.370 nan 0.000 0.540 85 R N 1.286 121.894 120.500 0.180 0.000 2.117 85 R HA -0.096 4.243 4.340 -0.002 0.000 0.243 85 R C 0.479 176.946 176.300 0.278 0.000 1.143 85 R CA 0.995 57.232 56.100 0.229 0.000 0.968 85 R CB -0.303 30.102 30.300 0.174 0.000 0.863 85 R HN 0.083 nan 8.270 nan 0.000 0.444 86 N N 0.201 119.058 118.700 0.261 0.000 2.313 86 N HA -0.018 4.721 4.740 -0.002 0.000 0.207 86 N C 0.626 176.194 175.510 0.098 0.000 1.141 86 N CA -0.064 53.153 53.050 0.278 0.000 0.830 86 N CB 0.022 38.678 38.487 0.283 0.000 1.008 86 N HN 0.178 nan 8.380 nan 0.000 0.481 87 F N 0.695 120.578 119.950 -0.112 0.000 2.063 87 F HA -0.253 4.273 4.527 -0.002 0.000 0.298 87 F C 1.368 176.720 175.800 -0.746 0.000 1.105 87 F CA 1.832 59.525 58.000 -0.512 0.000 1.215 87 F CB -0.448 38.233 39.000 -0.531 0.000 0.972 87 F HN 0.076 nan 8.300 nan 0.000 0.483 88 W N -0.695 120.299 121.300 -0.510 0.000 2.538 88 W HA -0.097 4.562 4.660 -0.002 0.000 0.254 88 W C 1.980 178.019 176.519 -0.801 0.000 1.249 88 W CA 1.471 58.398 57.345 -0.697 0.000 1.253 88 W CB -0.608 28.549 29.460 -0.506 0.000 1.130 88 W HN 0.259 nan 8.180 nan 0.000 0.618 89 H N -3.661 115.310 119.070 -0.165 0.000 2.788 89 H HA 0.075 4.630 4.556 -0.002 0.000 0.262 89 H C 0.959 176.255 175.328 -0.054 0.000 0.968 89 H CA 0.335 56.344 56.048 -0.065 0.000 1.218 89 H CB -0.161 29.628 29.762 0.044 0.000 1.443 89 H HN 0.044 nan 8.280 nan 0.000 0.478 90 H N 0.163 119.273 119.070 0.068 0.000 2.548 90 H HA 0.065 4.620 4.556 -0.002 0.000 0.366 90 H C 0.066 175.433 175.328 0.065 0.000 1.433 90 H CA -0.924 55.168 56.048 0.073 0.000 1.443 90 H CB 0.097 29.820 29.762 -0.066 0.000 1.594 90 H HN 0.220 nan 8.280 nan 0.000 0.608 91 F N -2.637 117.458 119.950 0.242 0.000 2.923 91 F HA 0.586 5.112 4.527 -0.002 0.000 0.314 91 F C 1.199 177.071 175.800 0.121 0.000 1.196 91 F CA -0.371 57.708 58.000 0.131 0.000 1.320 91 F CB 0.013 39.051 39.000 0.063 0.000 0.953 91 F HN 0.953 nan 8.300 nan 0.000 0.505 92 G N 0.629 109.403 108.800 -0.044 0.000 2.254 92 G HA2 -0.194 3.764 3.960 -0.002 0.000 0.225 92 G HA3 -0.194 3.764 3.960 -0.002 0.000 0.225 92 G C -0.392 174.195 174.900 -0.522 0.000 1.003 92 G CA 0.054 45.032 45.100 -0.203 0.000 0.622 92 G HN 0.489 nan 8.290 nan 0.000 0.507 93 I N 1.173 121.213 120.570 -0.883 0.000 2.619 93 I HA 0.633 4.802 4.170 -0.002 0.000 0.292 93 I C -2.003 173.662 176.117 -0.753 0.000 1.100 93 I CA -0.756 60.104 61.300 -0.734 0.000 1.043 93 I CB 2.201 39.878 38.000 -0.538 0.000 1.239 93 I HN 0.054 nan 8.210 nan 0.000 0.420 94 D N 8.647 128.774 120.400 -0.455 0.000 2.446 94 D HA 0.495 5.134 4.640 -0.002 0.000 0.251 94 D C -2.139 174.107 176.300 -0.090 0.000 1.137 94 D CA -2.124 51.739 54.000 -0.228 0.000 0.890 94 D CB 2.203 42.906 40.800 -0.163 0.000 1.071 94 D HN 0.173 nan 8.370 nan 0.000 0.528 95 P HA -0.153 nan 4.420 nan 0.000 0.214 95 P C 1.569 178.883 177.300 0.024 0.000 1.163 95 P CA 0.568 63.680 63.100 0.020 0.000 0.883 95 P CB 0.370 32.114 31.700 0.073 0.000 0.788 96 V N -0.044 119.895 119.914 0.041 0.000 2.469 96 V HA -0.275 3.844 4.120 -0.002 0.000 0.251 96 V C 2.404 178.515 176.094 0.029 0.000 1.064 96 V CA 2.226 64.550 62.300 0.040 0.000 1.066 96 V CB -1.766 30.090 31.823 0.054 0.000 0.667 96 V HN 0.119 nan 8.190 nan 0.000 0.461 97 A N -0.025 122.808 122.820 0.022 0.000 1.872 97 A HA -0.069 4.250 4.320 -0.002 0.000 0.214 97 A C 2.158 179.743 177.584 0.002 0.000 1.187 97 A CA 1.497 53.542 52.037 0.015 0.000 0.614 97 A CB -0.402 18.600 19.000 0.004 0.000 0.826 97 A HN 0.483 nan 8.150 nan 0.000 0.442 98 I N -0.351 120.213 120.570 -0.010 0.000 2.142 98 I HA -0.224 3.945 4.170 -0.002 0.000 0.240 98 I C 2.373 178.491 176.117 0.002 0.000 1.078 98 I CA 1.250 62.544 61.300 -0.009 0.000 1.343 98 I CB -0.633 37.357 38.000 -0.016 0.000 1.046 98 I HN 0.139 nan 8.210 nan 0.000 0.405 99 V N 1.031 120.950 119.914 0.008 0.000 2.220 99 V HA -0.325 3.794 4.120 -0.002 0.000 0.246 99 V C 2.656 178.756 176.094 0.011 0.000 1.049 99 V CA 2.241 64.547 62.300 0.011 0.000 1.003 99 V CB -0.809 31.023 31.823 0.015 0.000 0.634 99 V HN 0.429 nan 8.190 nan 0.000 0.444 100 R N 0.034 120.542 120.500 0.013 0.000 2.200 100 R HA -0.161 4.177 4.340 -0.002 0.000 0.234 100 R C 1.936 178.243 176.300 0.011 0.000 1.127 100 R CA 1.541 57.649 56.100 0.013 0.000 0.989 100 R CB -0.256 30.055 30.300 0.017 0.000 0.869 100 R HN 0.544 nan 8.270 nan 0.000 0.459 101 A N -0.324 122.502 122.820 0.009 0.000 2.147 101 A HA 0.230 4.548 4.320 -0.002 0.000 0.211 101 A C 2.032 179.620 177.584 0.007 0.000 1.160 101 A CA 0.628 52.670 52.037 0.008 0.000 0.781 101 A CB -0.023 18.981 19.000 0.006 0.000 0.842 101 A HN 0.404 nan 8.150 nan 0.000 0.475 102 A N 0.136 122.959 122.820 0.006 0.000 2.125 102 A HA 0.142 4.461 4.320 -0.002 0.000 0.219 102 A C 1.124 178.712 177.584 0.006 0.000 1.156 102 A CA 0.361 52.401 52.037 0.005 0.000 0.671 102 A CB -0.537 18.466 19.000 0.005 0.000 0.794 102 A HN 0.382 nan 8.150 nan 0.000 0.459 114 G N 0.381 109.189 108.800 0.014 0.000 2.562 114 G HA2 0.517 4.476 3.960 -0.002 0.000 0.275 114 G HA3 0.517 4.476 3.960 -0.002 0.000 0.275 114 G C 0.356 175.260 174.900 0.006 0.000 1.196 114 G CA -0.171 44.936 45.100 0.012 0.000 0.908 114 G HN 0.867 nan 8.290 nan 0.000 0.524 115 G N -0.954 107.845 108.800 -0.002 0.000 3.528 115 G HA2 0.356 4.315 3.960 -0.002 0.000 0.266 115 G HA3 0.356 4.315 3.960 -0.002 0.000 0.266 115 G C 0.642 175.521 174.900 -0.035 0.000 1.004 115 G CA 0.645 45.737 45.100 -0.014 0.000 0.853 115 G HN 0.947 nan 8.290 nan 0.000 0.501 116 S N 0.789 116.473 115.700 -0.027 0.000 2.565 116 S HA 0.536 5.005 4.470 -0.002 0.000 0.276 116 S C 0.604 175.170 174.600 -0.056 0.000 1.326 116 S CA 0.081 58.254 58.200 -0.045 0.000 1.045 116 S CB 1.344 64.535 63.200 -0.014 0.000 0.918 116 S HN 0.408 nan 8.310 nan 0.000 0.505 117 T N 0.331 114.819 114.554 -0.110 0.000 2.824 117 T HA 0.380 4.729 4.350 -0.002 0.000 0.277 117 T C 1.437 176.097 174.700 -0.067 0.000 0.975 117 T CA -0.997 61.044 62.100 -0.098 0.000 0.966 117 T CB 0.161 68.843 68.868 -0.310 0.000 1.054 117 T HN 0.436 nan 8.240 nan 0.000 0.533 118 I N 0.981 121.514 120.570 -0.062 0.000 2.179 118 I HA -0.148 4.021 4.170 -0.002 0.000 0.242 118 I C 2.771 178.751 176.117 -0.229 0.000 1.088 118 I CA 1.540 62.606 61.300 -0.391 0.000 1.357 118 I CB -1.997 35.571 38.000 -0.720 0.000 1.051 118 I HN 0.788 nan 8.210 nan 0.000 0.409 119 T N 0.560 115.120 114.554 0.009 0.000 2.737 119 T HA -0.256 4.093 4.350 -0.002 0.000 0.269 119 T C 1.877 176.596 174.700 0.030 0.000 1.040 119 T CA 1.390 63.525 62.100 0.058 0.000 1.142 119 T CB -0.291 68.638 68.868 0.102 0.000 0.861 119 T HN 0.415 nan 8.240 nan 0.000 0.456 120 Q N 0.485 120.280 119.800 -0.008 0.000 2.119 120 Q HA -0.088 4.251 4.340 -0.002 0.000 0.201 120 Q C 2.614 178.654 176.000 0.067 0.000 0.972 120 Q CA 1.086 56.899 55.803 0.017 0.000 0.847 120 Q CB -0.121 28.601 28.738 -0.026 0.000 0.903 120 Q HN 0.647 nan 8.270 nan 0.000 0.433 121 Q N 0.060 119.896 119.800 0.061 0.000 2.123 121 Q HA -0.148 4.191 4.340 -0.002 0.000 0.199 121 Q C 2.116 178.238 176.000 0.203 0.000 0.966 121 Q CA 0.805 56.695 55.803 0.144 0.000 0.845 121 Q CB -0.129 28.731 28.738 0.202 0.000 0.907 121 Q HN 0.246 nan 8.270 nan 0.000 0.439 122 L N 1.094 122.432 121.223 0.191 0.000 1.989 122 L HA -0.141 4.198 4.340 -0.002 0.000 0.211 122 L C 2.217 179.181 176.870 0.156 0.000 1.071 122 L CA 2.261 57.228 54.840 0.212 0.000 0.749 122 L CB -1.000 41.165 42.059 0.176 0.000 0.890 122 L HN 0.126 nan 8.230 nan 0.000 0.431 123 A N -0.464 122.439 122.820 0.139 0.000 1.908 123 A HA -0.299 4.019 4.320 -0.002 0.000 0.218 123 A C 2.480 180.214 177.584 0.249 0.000 1.181 123 A CA 2.138 54.261 52.037 0.145 0.000 0.627 123 A CB -0.744 18.346 19.000 0.150 0.000 0.818 123 A HN 0.559 nan 8.150 nan 0.000 0.445 124 K N -0.098 120.458 120.400 0.260 0.000 2.103 124 K HA -0.167 4.151 4.320 -0.002 0.000 0.207 124 K C 1.152 177.945 176.600 0.321 0.000 1.048 124 K CA 1.815 58.286 56.287 0.307 0.000 0.930 124 K CB -0.285 32.319 32.500 0.172 0.000 0.716 124 K HN 0.650 nan 8.250 nan 0.000 0.444 125 N N 0.155 118.991 118.700 0.227 0.000 2.449 125 N HA 0.044 4.783 4.740 -0.002 0.000 0.191 125 N C 0.888 176.482 175.510 0.140 0.000 1.161 125 N CA -0.083 53.079 53.050 0.186 0.000 0.863 125 N CB 0.278 38.867 38.487 0.169 0.000 0.980 125 N HN 0.144 nan 8.380 nan 0.000 0.458 126 L N -0.365 120.921 121.223 0.105 0.000 2.529 126 L HA 0.200 4.539 4.340 -0.002 0.000 0.223 126 L C -0.058 176.739 176.870 -0.123 0.000 1.113 126 L CA 0.040 54.856 54.840 -0.040 0.000 0.861 126 L CB 0.052 42.033 42.059 -0.130 0.000 1.012 126 L HN 0.093 nan 8.230 nan 0.000 0.461 127 F N -0.693 119.281 119.950 0.040 0.000 2.410 127 F HA 0.015 4.540 4.527 -0.002 0.000 0.334 127 F C 1.044 176.858 175.800 0.024 0.000 1.134 127 F CA -0.251 57.768 58.000 0.031 0.000 1.227 127 F CB 0.745 39.764 39.000 0.031 0.000 1.194 127 F HN -0.228 nan 8.300 nan 0.000 0.571 128 L N 0.966 122.312 121.223 0.204 0.000 2.034 128 L HA 0.032 4.371 4.340 -0.002 0.000 0.203 128 L C 1.329 178.265 176.870 0.109 0.000 1.074 128 L CA 1.420 56.328 54.840 0.113 0.000 0.748 128 L CB -0.701 41.404 42.059 0.077 0.000 0.905 128 L HN 0.705 nan 8.230 nan 0.000 0.439 129 T N -0.260 114.366 114.554 0.119 0.000 2.909 129 T HA 0.343 4.692 4.350 -0.002 0.000 0.289 129 T C 0.240 174.979 174.700 0.064 0.000 1.005 129 T CA -0.881 61.262 62.100 0.071 0.000 1.084 129 T CB 0.955 69.852 68.868 0.049 0.000 0.975 129 T HN 0.333 nan 8.240 nan 0.000 0.509 130 R N 2.179 122.701 120.500 0.036 0.000 2.937 130 R HA 0.288 4.626 4.340 -0.002 0.000 0.264 130 R C -0.334 175.961 176.300 -0.009 0.000 1.334 130 R CA -0.572 55.541 56.100 0.021 0.000 1.516 130 R CB -0.512 29.810 30.300 0.038 0.000 1.187 130 R HN 0.961 nan 8.270 nan 0.000 0.609 131 E N 1.860 122.033 120.200 -0.045 0.000 2.227 131 E HA 0.465 4.814 4.350 -0.002 0.000 0.268 131 E C -0.506 176.052 176.600 -0.070 0.000 0.990 131 E CA -1.156 55.213 56.400 -0.051 0.000 0.856 131 E CB 1.277 30.941 29.700 -0.059 0.000 1.159 131 E HN 0.105 nan 8.360 nan 0.000 0.401 132 R N 1.707 122.177 120.500 -0.050 0.000 3.026 132 R HA 0.208 4.547 4.340 -0.002 0.000 0.317 132 R C -0.512 175.760 176.300 -0.046 0.000 1.278 132 R CA -0.315 55.756 56.100 -0.048 0.000 1.407 132 R CB 0.260 30.547 30.300 -0.023 0.000 1.368 132 R HN 0.793 nan 8.270 nan 0.000 0.612 133 T N -3.164 111.353 114.554 -0.061 0.000 2.902 133 T HA 0.272 4.621 4.350 -0.002 0.000 0.280 133 T C 1.467 176.138 174.700 -0.050 0.000 0.992 133 T CA -0.803 61.269 62.100 -0.048 0.000 1.015 133 T CB 1.628 70.468 68.868 -0.047 0.000 1.044 133 T HN 0.246 nan 8.240 nan 0.000 0.520 134 L N 0.125 121.327 121.223 -0.034 0.000 2.131 134 L HA -0.058 4.281 4.340 -0.002 0.000 0.210 134 L C 2.818 179.668 176.870 -0.033 0.000 1.092 134 L CA 1.654 56.477 54.840 -0.028 0.000 0.759 134 L CB -0.426 41.623 42.059 -0.017 0.000 0.903 134 L HN 0.982 nan 8.230 nan 0.000 0.435 135 E N 0.498 120.676 120.200 -0.036 0.000 2.070 135 E HA -0.316 4.033 4.350 -0.002 0.000 0.197 135 E C 2.199 178.765 176.600 -0.057 0.000 1.004 135 E CA 2.004 58.383 56.400 -0.035 0.000 0.805 135 E CB -0.012 29.668 29.700 -0.033 0.000 0.744 135 E HN 0.603 nan 8.360 nan 0.000 0.451 136 R N -0.038 120.398 120.500 -0.106 0.000 2.240 136 R HA 0.017 4.356 4.340 -0.002 0.000 0.203 136 R C 2.091 178.302 176.300 -0.149 0.000 1.011 136 R CA 0.968 56.956 56.100 -0.187 0.000 1.007 136 R CB -0.060 30.018 30.300 -0.369 0.000 0.911 136 R HN -0.118 nan 8.270 nan 0.000 0.468 137 K N 1.886 122.231 120.400 -0.091 0.000 2.103 137 K HA -0.023 4.296 4.320 -0.002 0.000 0.207 137 K C 1.675 178.263 176.600 -0.020 0.000 1.048 137 K CA 1.542 57.798 56.287 -0.052 0.000 0.930 137 K CB -0.252 32.227 32.500 -0.035 0.000 0.716 137 K HN 0.338 nan 8.250 nan 0.000 0.444 138 I N 0.528 121.089 120.570 -0.014 0.000 2.252 138 I HA -0.270 3.899 4.170 -0.002 0.000 0.245 138 I C 1.985 178.125 176.117 0.038 0.000 1.102 138 I CA 1.297 62.603 61.300 0.011 0.000 1.385 138 I CB -0.214 37.792 38.000 0.010 0.000 1.064 138 I HN 0.166 nan 8.210 nan 0.000 0.414 139 K N 0.755 121.180 120.400 0.042 0.000 2.147 139 K HA -0.196 4.123 4.320 -0.002 0.000 0.205 139 K C 1.868 178.589 176.600 0.201 0.000 1.049 139 K CA 1.387 57.747 56.287 0.121 0.000 0.936 139 K CB -0.171 32.411 32.500 0.137 0.000 0.722 139 K HN 0.430 nan 8.250 nan 0.000 0.446 140 E N 0.651 120.944 120.200 0.155 0.000 2.107 140 E HA -0.112 4.236 4.350 -0.002 0.000 0.191 140 E C 2.044 178.718 176.600 0.123 0.000 0.982 140 E CA 0.826 57.356 56.400 0.217 0.000 0.809 140 E CB -0.041 29.746 29.700 0.146 0.000 0.756 140 E HN 0.325 nan 8.360 nan 0.000 0.459 141 A N 1.107 123.967 122.820 0.067 0.000 1.969 141 A HA -0.104 4.215 4.320 -0.002 0.000 0.218 141 A C 2.145 179.757 177.584 0.046 0.000 1.169 141 A CA 0.841 52.895 52.037 0.028 0.000 0.635 141 A CB -0.439 18.564 19.000 0.005 0.000 0.810 141 A HN 0.110 nan 8.150 nan 0.000 0.445 142 L N -1.278 119.988 121.223 0.071 0.000 2.072 142 L HA -0.113 4.226 4.340 -0.002 0.000 0.205 142 L C 2.504 179.421 176.870 0.078 0.000 1.079 142 L CA 0.792 55.676 54.840 0.075 0.000 0.752 142 L CB -0.560 41.544 42.059 0.076 0.000 0.906 142 L HN 0.373 nan 8.230 nan 0.000 0.436 143 L N 0.414 121.694 121.223 0.095 0.000 2.046 143 L HA -0.152 4.187 4.340 -0.002 0.000 0.208 143 L C 2.697 179.615 176.870 0.080 0.000 1.077 143 L CA 1.977 56.868 54.840 0.084 0.000 0.747 143 L CB -0.728 41.389 42.059 0.096 0.000 0.896 143 L HN 0.164 nan 8.230 nan 0.000 0.432 144 A N -0.404 122.462 122.820 0.076 0.000 1.908 144 A HA -0.215 4.104 4.320 -0.002 0.000 0.218 144 A C 2.264 179.883 177.584 0.059 0.000 1.181 144 A CA 2.166 54.238 52.037 0.059 0.000 0.627 144 A CB -0.881 18.128 19.000 0.015 0.000 0.818 144 A HN 0.493 nan 8.150 nan 0.000 0.445 145 I N -0.849 119.757 120.570 0.060 0.000 2.226 145 I HA -0.244 3.925 4.170 -0.002 0.000 0.245 145 I C 2.514 178.688 176.117 0.095 0.000 1.100 145 I CA 1.834 63.194 61.300 0.101 0.000 1.374 145 I CB -0.195 37.887 38.000 0.138 0.000 1.057 145 I HN 0.260 nan 8.210 nan 0.000 0.413 146 K N 1.699 122.143 120.400 0.073 0.000 2.057 146 K HA -0.096 4.223 4.320 -0.002 0.000 0.206 146 K C 1.894 178.520 176.600 0.042 0.000 1.050 146 K CA 1.527 57.842 56.287 0.047 0.000 0.935 146 K CB -0.342 32.181 32.500 0.039 0.000 0.715 146 K HN 0.212 nan 8.250 nan 0.000 0.439 147 I N 1.069 121.691 120.570 0.087 0.000 2.163 147 I HA -0.285 3.884 4.170 -0.002 0.000 0.243 147 I C 2.117 178.314 176.117 0.135 0.000 1.085 147 I CA 1.368 62.761 61.300 0.155 0.000 1.347 147 I CB -0.322 37.797 38.000 0.200 0.000 1.044 147 I HN 0.273 nan 8.210 nan 0.000 0.408 148 E N 0.797 121.063 120.200 0.110 0.000 2.160 148 E HA -0.215 4.134 4.350 -0.002 0.000 0.195 148 E C 2.262 178.899 176.600 0.061 0.000 0.991 148 E CA 1.171 57.629 56.400 0.096 0.000 0.810 148 E CB -0.175 29.590 29.700 0.108 0.000 0.742 148 E HN 0.549 nan 8.360 nan 0.000 0.466 149 R N -0.221 120.299 120.500 0.034 0.000 2.153 149 R HA 0.009 4.348 4.340 -0.002 0.000 0.218 149 R C 2.172 178.419 176.300 -0.087 0.000 1.072 149 R CA 1.237 57.333 56.100 -0.007 0.000 0.990 149 R CB 0.020 30.317 30.300 -0.005 0.000 0.889 149 R HN 0.087 nan 8.270 nan 0.000 0.452 150 T N -0.149 114.300 114.554 -0.176 0.000 2.939 150 T HA 0.102 4.451 4.350 -0.002 0.000 0.254 150 T C 0.225 174.549 174.700 -0.626 0.000 1.041 150 T CA 0.809 62.624 62.100 -0.476 0.000 1.142 150 T CB 0.062 68.477 68.868 -0.756 0.000 0.874 150 T HN -0.091 nan 8.240 nan 0.000 0.452 151 F N 2.116 122.091 119.950 0.042 0.000 2.538 151 F HA 0.488 5.014 4.527 -0.002 0.000 0.325 151 F C 0.206 176.036 175.800 0.050 0.000 1.066 151 F CA -2.363 55.666 58.000 0.048 0.000 0.946 151 F CB 0.910 39.944 39.000 0.057 0.000 1.199 151 F HN 0.004 nan 8.300 nan 0.000 0.473 152 D N 0.870 121.421 120.400 0.252 0.000 2.411 152 D HA 0.129 4.768 4.640 -0.002 0.000 0.251 152 D C 0.809 177.208 176.300 0.165 0.000 1.201 152 D CA -0.396 53.703 54.000 0.165 0.000 0.996 152 D CB 0.768 41.657 40.800 0.148 0.000 1.101 152 D HN 0.192 nan 8.370 nan 0.000 0.504 153 K N 0.689 121.162 120.400 0.122 0.000 2.032 153 K HA -0.158 4.161 4.320 -0.002 0.000 0.209 153 K C 1.888 178.628 176.600 0.234 0.000 1.048 153 K CA 1.385 57.724 56.287 0.087 0.000 0.927 153 K CB -0.430 32.096 32.500 0.043 0.000 0.712 153 K HN 0.494 nan 8.250 nan 0.000 0.441 154 K N 0.701 121.291 120.400 0.317 0.000 2.209 154 K HA -0.158 4.161 4.320 -0.002 0.000 0.204 154 K C 2.080 178.789 176.600 0.182 0.000 1.048 154 K CA 1.181 57.649 56.287 0.301 0.000 0.940 154 K CB -0.019 32.653 32.500 0.286 0.000 0.729 154 K HN -0.092 nan 8.250 nan 0.000 0.451 155 K N 1.452 121.951 120.400 0.166 0.000 2.076 155 K HA 0.016 4.335 4.320 -0.002 0.000 0.204 155 K C 1.618 178.266 176.600 0.080 0.000 1.051 155 K CA 1.068 57.422 56.287 0.112 0.000 0.949 155 K CB -0.089 32.484 32.500 0.122 0.000 0.726 155 K HN 0.040 nan 8.250 nan 0.000 0.443 156 I N 0.409 121.059 120.570 0.133 0.000 2.226 156 I HA -0.239 3.930 4.170 -0.002 0.000 0.245 156 I C 2.288 178.453 176.117 0.080 0.000 1.100 156 I CA 1.199 62.580 61.300 0.135 0.000 1.374 156 I CB -0.276 37.859 38.000 0.226 0.000 1.057 156 I HN 0.239 nan 8.210 nan 0.000 0.413 157 M N 0.905 120.528 119.600 0.038 0.000 2.159 157 M HA -0.208 4.271 4.480 -0.002 0.000 0.263 157 M C 2.075 178.341 176.300 -0.057 0.000 1.063 157 M CA 1.786 56.993 55.300 -0.154 0.000 1.110 157 M CB -0.533 31.921 32.600 -0.244 0.000 1.374 157 M HN 0.157 nan 8.290 nan 0.000 0.411 158 E N -0.222 119.973 120.200 -0.008 0.000 2.028 158 E HA -0.174 4.175 4.350 -0.002 0.000 0.191 158 E C 1.991 178.547 176.600 -0.072 0.000 0.988 158 E CA 1.474 57.850 56.400 -0.039 0.000 0.799 158 E CB -0.245 29.480 29.700 0.043 0.000 0.755 158 E HN 0.596 nan 8.360 nan 0.000 0.447 159 L N 0.193 121.425 121.223 0.014 0.000 2.042 159 L HA -0.217 4.122 4.340 -0.002 0.000 0.210 159 L C 2.629 179.506 176.870 0.012 0.000 1.076 159 L CA 1.501 56.364 54.840 0.037 0.000 0.749 159 L CB -0.660 41.415 42.059 0.027 0.000 0.893 159 L HN 0.307 nan 8.230 nan 0.000 0.432 160 Y N 0.498 120.728 120.300 -0.117 0.000 2.114 160 Y HA -0.245 4.304 4.550 -0.002 0.000 0.284 160 Y C 2.228 177.995 175.900 -0.221 0.000 1.143 160 Y CA 1.401 59.413 58.100 -0.146 0.000 1.135 160 Y CB -0.185 38.160 38.460 -0.192 0.000 0.980 160 Y HN -0.030 nan 8.280 nan 0.000 0.499 161 L N 1.061 122.065 121.223 -0.366 0.000 2.549 161 L HA -0.132 4.207 4.340 -0.002 0.000 0.229 161 L C 1.516 178.132 176.870 -0.423 0.000 1.158 161 L CA 1.202 55.707 54.840 -0.559 0.000 0.842 161 L CB -0.982 40.809 42.059 -0.447 0.000 0.952 161 L HN 0.403 nan 8.230 nan 0.000 0.452 162 N N -1.613 116.888 118.700 -0.332 0.000 2.322 162 N HA -0.039 4.700 4.740 -0.002 0.000 0.181 162 N C 1.548 177.000 175.510 -0.098 0.000 1.088 162 N CA 0.136 53.024 53.050 -0.269 0.000 0.885 162 N CB 0.529 38.730 38.487 -0.476 0.000 1.013 162 N HN 0.449 nan 8.380 nan 0.000 0.472 163 Q N 0.958 120.698 119.800 -0.099 0.000 2.396 163 Q HA 0.052 4.391 4.340 -0.002 0.000 0.220 163 Q C 0.550 176.582 176.000 0.052 0.000 0.900 163 Q CA -0.188 55.627 55.803 0.021 0.000 0.925 163 Q CB 0.107 28.865 28.738 0.033 0.000 1.065 163 Q HN 0.136 nan 8.270 nan 0.000 0.535 164 I N 2.929 123.396 120.570 -0.171 0.000 2.828 164 I HA -0.138 4.030 4.170 -0.002 0.000 0.292 164 I C -0.613 175.478 176.117 -0.043 0.000 1.206 164 I CA 0.203 61.394 61.300 -0.182 0.000 1.420 164 I CB -0.112 37.579 38.000 -0.516 0.000 1.368 164 I HN 0.118 nan 8.210 nan 0.000 0.556 165 Y N 7.767 127.996 120.300 -0.118 0.000 2.402 165 Y HA 0.330 4.879 4.550 -0.002 0.000 0.333 165 Y C 0.116 175.899 175.900 -0.195 0.000 1.076 165 Y CA -0.314 57.584 58.100 -0.336 0.000 1.299 165 Y CB 0.607 38.849 38.460 -0.364 0.000 1.197 165 Y HN 0.602 nan 8.280 nan 0.000 0.517 166 L N 6.195 126.927 121.223 -0.818 0.000 3.066 166 L HA 0.405 4.743 4.340 -0.002 0.000 0.265 166 L C 0.770 177.278 176.870 -0.603 0.000 1.232 166 L CA 0.140 54.675 54.840 -0.508 0.000 1.031 166 L CB -0.348 41.598 42.059 -0.188 0.000 1.379 166 L HN 1.015 nan 8.230 nan 0.000 0.563 167 G N -0.832 107.153 108.800 -1.359 0.000 2.781 167 G HA2 -0.204 3.755 3.960 -0.002 0.000 0.683 167 G HA3 -0.204 3.755 3.960 -0.002 0.000 0.683 167 G C 0.293 174.965 174.900 -0.380 0.000 1.390 167 G CA -0.489 44.187 45.100 -0.708 0.000 0.850 167 G HN 0.159 nan 8.290 nan 0.000 0.557 168 S N -1.296 114.382 115.700 -0.037 0.000 3.587 168 S HA 0.096 4.565 4.470 -0.002 0.000 0.337 168 S C 2.749 177.362 174.600 0.021 0.000 1.119 168 S CA 2.138 60.348 58.200 0.018 0.000 0.976 168 S CB -1.399 61.701 63.200 -0.165 0.000 0.922 168 S HN 2.933 nan 8.310 nan 0.000 0.503 169 G N -0.537 108.368 108.800 0.176 0.000 2.153 169 G HA2 -0.050 3.909 3.960 -0.002 0.000 0.252 169 G HA3 -0.050 3.909 3.960 -0.002 0.000 0.252 169 G C 0.053 175.065 174.900 0.187 0.000 0.994 169 G CA 0.289 45.553 45.100 0.273 0.000 0.698 169 G HN 1.964 nan 8.290 nan 0.000 0.521 170 A N -0.023 122.744 122.820 -0.089 0.000 2.249 170 A HA 0.736 5.054 4.320 -0.002 0.000 0.314 170 A C -0.583 176.896 177.584 -0.175 0.000 1.290 170 A CA -0.531 51.448 52.037 -0.097 0.000 0.893 170 A CB 0.508 19.362 19.000 -0.243 0.000 1.165 170 A HN 0.537 nan 8.150 nan 0.000 0.530 171 Y N 1.670 122.033 120.300 0.105 0.000 2.342 171 Y HA 0.546 5.095 4.550 -0.002 0.000 0.338 171 Y C 0.934 176.851 175.900 0.028 0.000 0.965 171 Y CA 0.521 58.687 58.100 0.110 0.000 1.159 171 Y CB 1.668 40.220 38.460 0.153 0.000 1.157 171 Y HN 1.329 nan 8.280 nan 0.000 0.486 172 G N 0.325 109.147 108.800 0.038 0.000 2.629 172 G HA2 -0.075 3.884 3.960 -0.002 0.000 0.686 172 G HA3 -0.075 3.884 3.960 -0.002 0.000 0.686 172 G C 0.320 175.158 174.900 -0.104 0.000 1.232 172 G CA -0.523 44.540 45.100 -0.061 0.000 0.803 172 G HN 1.038 nan 8.290 nan 0.000 0.638 173 V N -1.583 118.233 119.914 -0.162 0.000 2.515 173 V HA 0.053 4.172 4.120 -0.002 0.000 0.250 173 V C 2.372 178.399 176.094 -0.112 0.000 1.058 173 V CA 2.734 64.967 62.300 -0.112 0.000 1.064 173 V CB -0.420 31.325 31.823 -0.131 0.000 0.675 173 V HN 1.015 nan 8.190 nan 0.000 0.461 174 E N 2.014 122.117 120.200 -0.163 0.000 2.072 174 E HA -0.064 4.284 4.350 -0.002 0.000 0.191 174 E C 2.097 178.442 176.600 -0.426 0.000 0.985 174 E CA 1.910 58.142 56.400 -0.280 0.000 0.801 174 E CB -0.684 28.847 29.700 -0.283 0.000 0.750 174 E HN 0.621 nan 8.360 nan 0.000 0.452 175 A N 0.773 123.395 122.820 -0.330 0.000 1.930 175 A HA 0.032 4.351 4.320 -0.002 0.000 0.217 175 A C 2.429 179.904 177.584 -0.181 0.000 1.175 175 A CA 1.899 53.800 52.037 -0.226 0.000 0.627 175 A CB -0.942 18.165 19.000 0.177 0.000 0.815 175 A HN 0.394 nan 8.150 nan 0.000 0.443 176 A N -0.055 122.681 122.820 -0.139 0.000 1.898 176 A HA 0.190 4.509 4.320 -0.002 0.000 0.216 176 A C 2.499 180.037 177.584 -0.076 0.000 1.181 176 A CA 1.946 53.915 52.037 -0.112 0.000 0.620 176 A CB -1.004 18.014 19.000 0.030 0.000 0.819 176 A HN 1.030 nan 8.150 nan 0.000 0.442 177 A N -0.716 122.082 122.820 -0.037 0.000 1.908 177 A HA -0.235 4.084 4.320 -0.002 0.000 0.218 177 A C 2.145 179.695 177.584 -0.056 0.000 1.181 177 A CA 1.777 53.850 52.037 0.060 0.000 0.627 177 A CB -0.547 18.426 19.000 -0.045 0.000 0.818 177 A HN 0.663 nan 8.150 nan 0.000 0.445 178 Q N -0.710 118.966 119.800 -0.205 0.000 2.049 178 Q HA -0.080 4.259 4.340 -0.002 0.000 0.198 178 Q C 2.181 178.083 176.000 -0.163 0.000 0.971 178 Q CA 1.553 57.231 55.803 -0.208 0.000 0.833 178 Q CB -0.266 28.316 28.738 -0.260 0.000 0.896 178 Q HN 0.494 nan 8.270 nan 0.000 0.434 179 V N -0.174 119.599 119.914 -0.236 0.000 2.343 179 V HA -0.252 3.867 4.120 -0.002 0.000 0.247 179 V C 1.517 177.408 176.094 -0.339 0.000 1.051 179 V CA 1.783 63.901 62.300 -0.303 0.000 1.036 179 V CB -0.522 30.992 31.823 -0.514 0.000 0.654 179 V HN 0.389 nan 8.190 nan 0.000 0.451 180 Y N -2.303 117.758 120.300 -0.398 0.000 2.503 180 Y HA 0.158 4.707 4.550 -0.002 0.000 0.278 180 Y C 1.634 176.981 175.900 -0.921 0.000 1.111 180 Y CA 0.519 58.148 58.100 -0.786 0.000 1.270 180 Y CB 0.310 37.970 38.460 -1.334 0.000 1.063 180 Y HN 0.253 nan 8.280 nan 0.000 0.548 181 F N -1.710 118.291 119.950 0.084 0.000 2.856 181 F HA 0.412 4.939 4.527 -0.001 0.000 0.338 181 F C 1.342 177.119 175.800 -0.039 0.000 1.100 181 F CA -0.283 57.731 58.000 0.023 0.000 1.150 181 F CB 0.437 39.429 39.000 -0.014 0.000 1.101 181 F HN -0.109 nan 8.300 nan 0.000 0.548 182 G N 2.190 111.010 108.800 0.033 0.000 2.356 182 G HA2 -0.288 3.671 3.960 -0.002 0.000 0.296 182 G HA3 -0.288 3.671 3.960 -0.002 0.000 0.296 182 G C 0.039 174.874 174.900 -0.109 0.000 1.022 182 G CA 0.958 46.034 45.100 -0.040 0.000 0.961 182 G HN 0.589 nan 8.290 nan 0.000 0.510 183 K N -1.615 118.680 120.400 -0.175 0.000 2.571 183 K HA 0.597 4.915 4.320 -0.002 0.000 0.289 183 K C -0.648 175.642 176.600 -0.517 0.000 1.028 183 K CA -1.343 54.742 56.287 -0.337 0.000 0.895 183 K CB 1.029 33.423 32.500 -0.177 0.000 1.534 183 K HN 0.075 nan 8.250 nan 0.000 0.421 184 H N 0.361 119.125 119.070 -0.511 0.000 2.629 184 H HA 0.037 4.592 4.556 -0.002 0.000 0.357 184 H C 1.077 175.935 175.328 -0.784 0.000 1.121 184 H CA -0.219 55.252 56.048 -0.962 0.000 1.406 184 H CB 1.995 30.568 29.762 -1.982 0.000 1.456 184 H HN 0.495 nan 8.280 nan 0.000 0.579 185 V N 3.703 123.313 119.914 -0.507 0.000 2.453 185 V HA -0.250 3.869 4.120 -0.002 0.000 0.252 185 V C 1.522 177.569 176.094 -0.080 0.000 1.068 185 V CA 2.144 64.327 62.300 -0.195 0.000 1.070 185 V CB -0.560 31.223 31.823 -0.067 0.000 0.664 185 V HN 0.900 nan 8.190 nan 0.000 0.461 186 W N 0.365 121.696 121.300 0.053 0.000 2.961 186 W HA 0.164 4.823 4.660 -0.002 0.000 0.240 186 W C 1.453 177.995 176.519 0.038 0.000 1.305 186 W CA 0.534 57.898 57.345 0.032 0.000 1.465 186 W CB -0.661 28.807 29.460 0.013 0.000 1.135 186 W HN 0.292 nan 8.180 nan 0.000 0.688 187 E N 0.821 120.979 120.200 -0.071 0.000 2.501 187 E HA 0.173 4.522 4.350 -0.002 0.000 0.201 187 E C 0.394 176.966 176.600 -0.047 0.000 1.016 187 E CA -0.258 56.137 56.400 -0.008 0.000 0.920 187 E CB 0.156 29.816 29.700 -0.067 0.000 1.023 187 E HN 0.231 nan 8.360 nan 0.000 0.474 188 L N 2.108 123.296 121.223 -0.058 0.000 2.397 188 L HA 0.151 4.490 4.340 -0.002 0.000 0.271 188 L C 0.876 177.705 176.870 -0.069 0.000 1.148 188 L CA -0.392 54.381 54.840 -0.112 0.000 0.825 188 L CB 0.858 42.852 42.059 -0.108 0.000 1.117 188 L HN 0.092 nan 8.230 nan 0.000 0.456 189 S N 1.891 117.505 115.700 -0.142 0.000 2.681 189 S HA 0.198 4.667 4.470 -0.002 0.000 0.270 189 S C 0.715 175.249 174.600 -0.111 0.000 1.209 189 S CA -0.795 57.350 58.200 -0.092 0.000 0.988 189 S CB 1.275 64.396 63.200 -0.131 0.000 1.006 189 S HN 0.560 nan 8.310 nan 0.000 0.558 190 L N 1.104 122.247 121.223 -0.132 0.000 2.046 190 L HA -0.099 4.240 4.340 -0.002 0.000 0.208 190 L C 2.104 178.841 176.870 -0.221 0.000 1.077 190 L CA 2.453 57.125 54.840 -0.280 0.000 0.747 190 L CB -1.209 40.570 42.059 -0.467 0.000 0.896 190 L HN 0.927 nan 8.230 nan 0.000 0.432 191 D N -1.482 118.797 120.400 -0.201 0.000 2.224 191 D HA -0.224 4.415 4.640 -0.002 0.000 0.205 191 D C 1.627 177.793 176.300 -0.223 0.000 0.965 191 D CA 1.236 55.123 54.000 -0.188 0.000 0.852 191 D CB -0.221 40.479 40.800 -0.166 0.000 0.947 191 D HN 0.579 nan 8.370 nan 0.000 0.494 192 E N 0.844 120.845 120.200 -0.331 0.000 2.107 192 E HA -0.007 4.342 4.350 -0.002 0.000 0.191 192 E C 2.319 178.751 176.600 -0.281 0.000 0.982 192 E CA 0.879 56.935 56.400 -0.574 0.000 0.809 192 E CB -0.045 29.050 29.700 -1.007 0.000 0.756 192 E HN 0.359 nan 8.360 nan 0.000 0.459 193 A N 1.528 124.243 122.820 -0.176 0.000 1.902 193 A HA -0.135 4.184 4.320 -0.002 0.000 0.217 193 A C 2.397 179.922 177.584 -0.098 0.000 1.181 193 A CA 1.695 53.697 52.037 -0.057 0.000 0.623 193 A CB -0.695 18.308 19.000 0.006 0.000 0.818 193 A HN 0.292 nan 8.150 nan 0.000 0.443 194 A N -0.676 122.062 122.820 -0.137 0.000 1.972 194 A HA -0.031 4.288 4.320 -0.002 0.000 0.219 194 A C 2.099 179.568 177.584 -0.192 0.000 1.169 194 A CA 1.706 53.642 52.037 -0.168 0.000 0.635 194 A CB -0.534 18.384 19.000 -0.137 0.000 0.810 194 A HN 0.689 nan 8.150 nan 0.000 0.446 195 L N -0.271 120.869 121.223 -0.138 0.000 2.093 195 L HA -0.060 4.279 4.340 -0.002 0.000 0.208 195 L C 2.200 178.954 176.870 -0.193 0.000 1.085 195 L CA 1.548 56.308 54.840 -0.133 0.000 0.755 195 L CB -0.436 41.622 42.059 -0.002 0.000 0.904 195 L HN 0.400 nan 8.230 nan 0.000 0.435 196 L N -0.555 120.594 121.223 -0.124 0.000 2.056 196 L HA -0.135 4.204 4.340 -0.002 0.000 0.207 196 L C 2.570 179.231 176.870 -0.348 0.000 1.078 196 L CA 1.115 55.891 54.840 -0.108 0.000 0.749 196 L CB -0.982 41.155 42.059 0.131 0.000 0.901 196 L HN 0.366 nan 8.230 nan 0.000 0.433 197 A N -0.102 122.297 122.820 -0.701 0.000 2.172 197 A HA 0.005 4.324 4.320 -0.002 0.000 0.216 197 A C 2.351 179.592 177.584 -0.572 0.000 1.154 197 A CA 1.340 52.679 52.037 -1.163 0.000 0.701 197 A CB -0.415 17.960 19.000 -1.041 0.000 0.789 197 A HN 0.399 nan 8.150 nan 0.000 0.465 198 A N -0.607 121.970 122.820 -0.404 0.000 2.123 198 A HA 0.284 4.603 4.320 -0.002 0.000 0.214 198 A C 1.917 179.301 177.584 -0.333 0.000 1.152 198 A CA 0.628 52.444 52.037 -0.367 0.000 0.728 198 A CB -0.317 18.478 19.000 -0.342 0.000 0.814 198 A HN 0.459 nan 8.150 nan 0.000 0.464 199 L N -0.675 120.405 121.223 -0.239 0.000 2.095 199 L HA -0.029 4.310 4.340 -0.002 0.000 0.204 199 L C -0.614 176.232 176.870 -0.040 0.000 1.080 199 L CA 0.747 55.507 54.840 -0.132 0.000 0.759 199 L CB -1.615 40.344 42.059 -0.166 0.000 0.914 199 L HN 0.141 nan 8.230 nan 0.000 0.439 200 P HA -0.267 nan 4.420 nan 0.000 0.218 200 P C 1.470 178.817 177.300 0.079 0.000 1.152 200 P CA 1.520 64.661 63.100 0.069 0.000 0.857 200 P CB -0.026 31.764 31.700 0.151 0.000 0.787 201 K N -0.533 119.889 120.400 0.038 0.000 2.074 201 K HA -0.098 4.221 4.320 -0.002 0.000 0.209 201 K C 0.152 176.848 176.600 0.160 0.000 1.048 201 K CA 1.578 57.910 56.287 0.075 0.000 0.926 201 K CB -0.120 32.381 32.500 0.002 0.000 0.713 201 K HN 0.091 nan 8.250 nan 0.000 0.444 202 A N -0.061 122.890 122.820 0.219 0.000 2.330 202 A HA 0.271 4.590 4.320 -0.002 0.000 0.303 202 A C -2.561 175.146 177.584 0.206 0.000 1.150 202 A CA -0.999 51.164 52.037 0.210 0.000 0.921 202 A CB 0.911 20.023 19.000 0.186 0.000 1.462 202 A HN 0.013 nan 8.150 nan 0.000 0.388 203 P HA -0.209 nan 4.420 nan 0.000 0.215 203 P C 1.779 179.118 177.300 0.065 0.000 1.157 203 P CA 2.546 65.674 63.100 0.047 0.000 0.874 203 P CB 0.353 32.041 31.700 -0.019 0.000 0.790 204 A N -0.800 122.109 122.820 0.148 0.000 2.066 204 A HA -0.138 4.181 4.320 -0.002 0.000 0.218 204 A C 2.207 179.921 177.584 0.216 0.000 1.157 204 A CA 1.376 53.553 52.037 0.233 0.000 0.670 204 A CB -0.969 18.195 19.000 0.274 0.000 0.804 204 A HN 0.145 nan 8.150 nan 0.000 0.453 205 K N -1.935 118.480 120.400 0.026 0.000 2.243 205 K HA -0.026 4.293 4.320 -0.002 0.000 0.201 205 K C 0.409 176.718 176.600 -0.485 0.000 1.051 205 K CA 0.929 57.059 56.287 -0.262 0.000 0.970 205 K CB -0.066 32.176 32.500 -0.430 0.000 0.755 205 K HN 0.509 nan 8.250 nan 0.000 0.465 206 Y N 0.515 120.778 120.300 -0.062 0.000 2.584 206 Y HA 0.217 4.766 4.550 -0.001 0.000 0.254 206 Y C 0.038 175.820 175.900 -0.197 0.000 1.177 206 Y CA -0.862 57.166 58.100 -0.119 0.000 1.216 206 Y CB 0.170 38.551 38.460 -0.131 0.000 1.172 206 Y HN -0.002 nan 8.280 nan 0.000 0.529 207 N N 3.612 122.213 118.700 -0.165 0.000 2.411 207 N HA -0.039 4.699 4.740 -0.002 0.000 0.265 207 N C -1.645 173.608 175.510 -0.429 0.000 1.266 207 N CA -0.688 52.101 53.050 -0.435 0.000 0.889 207 N CB 1.271 39.273 38.487 -0.808 0.000 1.069 207 N HN 0.096 nan 8.380 nan 0.000 0.476 208 P HA -0.146 nan 4.420 nan 0.000 0.216 208 P C 1.390 178.678 177.300 -0.019 0.000 1.153 208 P CA 1.289 64.255 63.100 -0.222 0.000 0.848 208 P CB -0.140 31.374 31.700 -0.310 0.000 0.787 209 F N -0.684 119.171 119.950 -0.158 0.000 2.411 209 F HA -0.170 4.356 4.527 -0.002 0.000 0.299 209 F C 1.388 177.217 175.800 0.049 0.000 1.077 209 F CA 0.649 58.634 58.000 -0.025 0.000 1.439 209 F CB -0.269 38.789 39.000 0.098 0.000 1.085 209 F HN 0.105 nan 8.300 nan 0.000 0.564 210 Y N -4.700 115.659 120.300 0.098 0.000 3.049 210 Y HA 0.301 4.851 4.550 -0.001 0.000 0.300 210 Y C -0.300 175.453 175.900 -0.244 0.000 0.984 210 Y CA -0.809 57.235 58.100 -0.092 0.000 1.254 210 Y CB -0.984 37.374 38.460 -0.170 0.000 1.406 210 Y HN 0.035 nan 8.280 nan 0.000 0.585 211 H N 1.921 120.973 119.070 -0.029 0.000 3.038 211 H HA 0.237 4.792 4.556 -0.002 0.000 0.223 211 H C -2.185 173.113 175.328 -0.050 0.000 1.400 211 H CA -1.605 54.429 56.048 -0.025 0.000 1.153 211 H CB 0.982 30.694 29.762 -0.083 0.000 2.234 211 H HN 0.013 nan 8.280 nan 0.000 0.541 212 P HA -0.192 nan 4.420 nan 0.000 0.219 212 P C 0.938 178.262 177.300 0.040 0.000 1.146 212 P CA 1.195 64.319 63.100 0.039 0.000 0.808 212 P CB 0.622 32.351 31.700 0.048 0.000 0.779 213 E N 0.626 120.861 120.200 0.059 0.000 2.017 213 E HA -0.172 4.177 4.350 -0.002 0.000 0.193 213 E C 2.285 178.908 176.600 0.039 0.000 0.997 213 E CA 1.152 57.578 56.400 0.043 0.000 0.804 213 E CB -0.328 29.400 29.700 0.047 0.000 0.757 213 E HN 0.431 nan 8.360 nan 0.000 0.448 214 R N 0.579 121.106 120.500 0.046 0.000 2.275 214 R HA 0.208 4.547 4.340 -0.002 0.000 0.199 214 R C 2.101 178.492 176.300 0.152 0.000 0.989 214 R CA 0.773 56.922 56.100 0.081 0.000 1.016 214 R CB -0.080 30.233 30.300 0.022 0.000 0.918 214 R HN 0.024 nan 8.270 nan 0.000 0.473 215 A N 1.934 124.808 122.820 0.090 0.000 1.898 215 A HA -0.075 4.244 4.320 -0.002 0.000 0.216 215 A C 2.105 179.676 177.584 -0.022 0.000 1.181 215 A CA 0.778 52.836 52.037 0.034 0.000 0.620 215 A CB -0.320 18.651 19.000 -0.049 0.000 0.819 215 A HN 0.275 nan 8.150 nan 0.000 0.442 216 L N -0.350 120.866 121.223 -0.012 0.000 2.093 216 L HA -0.173 4.166 4.340 -0.002 0.000 0.208 216 L C 2.632 179.485 176.870 -0.029 0.000 1.085 216 L CA 2.368 57.193 54.840 -0.026 0.000 0.755 216 L CB -0.459 41.592 42.059 -0.013 0.000 0.904 216 L HN 0.622 nan 8.230 nan 0.000 0.435 217 Q N -0.644 119.154 119.800 -0.004 0.000 2.020 217 Q HA -0.279 4.060 4.340 -0.002 0.000 0.202 217 Q C 2.455 178.437 176.000 -0.030 0.000 0.982 217 Q CA 1.896 57.698 55.803 -0.002 0.000 0.838 217 Q CB -0.189 28.566 28.738 0.028 0.000 0.899 217 Q HN 0.415 nan 8.270 nan 0.000 0.423 218 R N 0.055 120.524 120.500 -0.052 0.000 2.115 218 R HA -0.105 4.234 4.340 -0.002 0.000 0.230 218 R C 2.480 178.683 176.300 -0.162 0.000 1.111 218 R CA 1.162 57.163 56.100 -0.165 0.000 0.976 218 R CB -0.116 29.940 30.300 -0.406 0.000 0.870 218 R HN 0.187 nan 8.270 nan 0.000 0.445 219 R N 0.331 120.752 120.500 -0.131 0.000 2.073 219 R HA -0.126 4.213 4.340 -0.002 0.000 0.234 219 R C 1.325 177.570 176.300 -0.093 0.000 1.134 219 R CA 1.937 57.961 56.100 -0.127 0.000 0.952 219 R CB -0.221 30.015 30.300 -0.108 0.000 0.850 219 R HN 0.241 nan 8.270 nan 0.000 0.433 220 N N 0.927 119.585 118.700 -0.069 0.000 2.289 220 N HA -0.157 4.581 4.740 -0.002 0.000 0.184 220 N C 1.501 177.020 175.510 0.016 0.000 1.016 220 N CA 0.720 53.746 53.050 -0.039 0.000 0.872 220 N CB -0.254 38.208 38.487 -0.042 0.000 0.973 220 N HN 0.205 nan 8.380 nan 0.000 0.433 221 L N 0.210 121.421 121.223 -0.020 0.000 2.156 221 L HA 0.046 4.385 4.340 -0.002 0.000 0.208 221 L C 1.749 178.606 176.870 -0.023 0.000 1.095 221 L CA 1.114 55.945 54.840 -0.015 0.000 0.770 221 L CB -0.464 41.564 42.059 -0.052 0.000 0.914 221 L HN -0.116 nan 8.230 nan 0.000 0.439 222 V N -0.307 119.571 119.914 -0.060 0.000 2.307 222 V HA -0.270 3.849 4.120 -0.002 0.000 0.245 222 V C 2.589 178.682 176.094 -0.002 0.000 1.045 222 V CA 1.895 64.154 62.300 -0.067 0.000 1.024 222 V CB -0.505 31.235 31.823 -0.138 0.000 0.651 222 V HN 0.418 nan 8.190 nan 0.000 0.449 223 L N 0.103 121.342 121.223 0.028 0.000 2.079 223 L HA -0.223 4.116 4.340 -0.002 0.000 0.210 223 L C 2.587 179.584 176.870 0.211 0.000 1.081 223 L CA 1.842 56.753 54.840 0.118 0.000 0.752 223 L CB -0.602 41.518 42.059 0.101 0.000 0.896 223 L HN 0.329 nan 8.230 nan 0.000 0.433 224 K N 0.222 120.737 120.400 0.192 0.000 2.057 224 K HA -0.150 4.169 4.320 -0.002 0.000 0.207 224 K C 2.235 178.823 176.600 -0.020 0.000 1.049 224 K CA 1.301 57.618 56.287 0.051 0.000 0.931 224 K CB -0.092 32.446 32.500 0.063 0.000 0.714 224 K HN -0.021 nan 8.250 nan 0.000 0.440 225 R N 0.172 120.682 120.500 0.016 0.000 2.096 225 R HA -0.021 4.317 4.340 -0.002 0.000 0.235 225 R C 2.338 178.674 176.300 0.061 0.000 1.127 225 R CA 1.756 57.870 56.100 0.022 0.000 0.968 225 R CB -0.537 29.780 30.300 0.028 0.000 0.861 225 R HN 0.415 nan 8.270 nan 0.000 0.440 226 M N 0.026 119.687 119.600 0.103 0.000 2.132 226 M HA -0.152 4.327 4.480 -0.002 0.000 0.263 226 M C 2.200 178.555 176.300 0.093 0.000 1.065 226 M CA 1.143 56.562 55.300 0.199 0.000 1.122 226 M CB -0.380 32.335 32.600 0.191 0.000 1.365 226 M HN 0.029 nan 8.290 nan 0.000 0.411 227 L N 0.921 122.152 121.223 0.014 0.000 2.012 227 L HA -0.185 4.154 4.340 -0.002 0.000 0.210 227 L C 2.049 178.852 176.870 -0.111 0.000 1.073 227 L CA 2.003 56.794 54.840 -0.081 0.000 0.748 227 L CB -0.591 41.297 42.059 -0.285 0.000 0.891 227 L HN 0.266 nan 8.230 nan 0.000 0.431 228 E N -0.687 119.446 120.200 -0.112 0.000 2.077 228 E HA -0.204 4.145 4.350 -0.002 0.000 0.193 228 E C 1.813 178.339 176.600 -0.124 0.000 0.989 228 E CA 1.214 57.550 56.400 -0.106 0.000 0.800 228 E CB -0.132 29.521 29.700 -0.078 0.000 0.746 228 E HN 0.510 nan 8.360 nan 0.000 0.452 229 E N -0.507 119.597 120.200 -0.160 0.000 2.482 229 E HA -0.033 4.316 4.350 -0.002 0.000 0.196 229 E C 1.203 177.507 176.600 -0.494 0.000 1.047 229 E CA 0.710 56.906 56.400 -0.338 0.000 0.869 229 E CB 0.456 29.873 29.700 -0.471 0.000 0.836 229 E HN 0.425 nan 8.360 nan 0.000 0.520 230 G N 0.831 109.457 108.800 -0.290 0.000 2.143 230 G HA2 -0.321 3.638 3.960 -0.002 0.000 0.249 230 G HA3 -0.321 3.638 3.960 -0.002 0.000 0.249 230 G C 0.575 175.404 174.900 -0.119 0.000 0.981 230 G CA 0.425 45.408 45.100 -0.195 0.000 0.665 230 G HN 0.269 nan 8.290 nan 0.000 0.528 231 Y N 0.219 120.554 120.300 0.058 0.000 2.516 231 Y HA 0.362 4.911 4.550 -0.002 0.000 0.291 231 Y C 1.916 177.882 175.900 0.110 0.000 1.131 231 Y CA 0.672 58.825 58.100 0.088 0.000 1.281 231 Y CB 0.022 38.550 38.460 0.113 0.000 1.013 231 Y HN 0.693 nan 8.280 nan 0.000 0.554 232 I N -3.249 117.444 120.570 0.205 0.000 3.074 232 I HA 0.613 4.782 4.170 -0.002 0.000 0.310 232 I C -0.114 176.059 176.117 0.094 0.000 1.153 232 I CA -1.258 60.136 61.300 0.156 0.000 0.993 232 I CB 2.218 40.287 38.000 0.115 0.000 1.237 232 I HN -0.143 nan 8.210 nan 0.000 0.443 233 T N -0.333 114.274 114.554 0.088 0.000 2.902 233 T HA 0.483 4.832 4.350 -0.002 0.000 0.280 233 T C -2.075 172.669 174.700 0.074 0.000 0.992 233 T CA -1.691 60.446 62.100 0.062 0.000 1.015 233 T CB 1.382 70.284 68.868 0.057 0.000 1.044 233 T HN 0.481 nan 8.240 nan 0.000 0.520 234 P HA -0.080 nan 4.420 nan 0.000 0.216 234 P C 1.233 178.606 177.300 0.122 0.000 1.150 234 P CA 1.043 64.191 63.100 0.079 0.000 0.837 234 P CB 0.063 31.786 31.700 0.037 0.000 0.786 235 E N -0.357 119.889 120.200 0.076 0.000 2.038 235 E HA -0.208 4.141 4.350 -0.002 0.000 0.195 235 E C 2.148 178.781 176.600 0.054 0.000 1.000 235 E CA 1.343 57.777 56.400 0.057 0.000 0.803 235 E CB -0.977 28.747 29.700 0.039 0.000 0.750 235 E HN 0.388 nan 8.360 nan 0.000 0.448 236 Q N -0.761 119.075 119.800 0.061 0.000 2.096 236 Q HA -0.213 4.126 4.340 -0.002 0.000 0.204 236 Q C 2.060 178.081 176.000 0.035 0.000 0.982 236 Q CA 1.589 57.413 55.803 0.035 0.000 0.850 236 Q CB -0.375 28.386 28.738 0.039 0.000 0.901 236 Q HN 0.378 nan 8.270 nan 0.000 0.422 237 Y N 1.906 122.186 120.300 -0.033 0.000 2.070 237 Y HA -0.262 4.287 4.550 -0.002 0.000 0.280 237 Y C 2.179 178.057 175.900 -0.036 0.000 1.148 237 Y CA 1.660 59.737 58.100 -0.038 0.000 1.125 237 Y CB -0.068 38.377 38.460 -0.025 0.000 0.975 237 Y HN 0.004 nan 8.280 nan 0.000 0.492 238 E N 0.490 120.663 120.200 -0.046 0.000 2.118 238 E HA -0.266 4.083 4.350 -0.002 0.000 0.195 238 E C 2.161 178.663 176.600 -0.164 0.000 0.992 238 E CA 1.599 57.915 56.400 -0.141 0.000 0.804 238 E CB -0.273 29.432 29.700 0.007 0.000 0.741 238 E HN 0.734 nan 8.360 nan 0.000 0.458 239 E N 0.025 120.161 120.200 -0.107 0.000 2.046 239 E HA -0.112 4.237 4.350 -0.002 0.000 0.190 239 E C 2.005 178.524 176.600 -0.136 0.000 0.982 239 E CA 0.854 57.196 56.400 -0.096 0.000 0.800 239 E CB 0.002 29.667 29.700 -0.059 0.000 0.756 239 E HN 0.164 nan 8.360 nan 0.000 0.449 240 A N 0.986 123.706 122.820 -0.166 0.000 1.877 240 A HA -0.166 4.153 4.320 -0.002 0.000 0.216 240 A C 2.411 179.867 177.584 -0.213 0.000 1.186 240 A CA 1.876 53.805 52.037 -0.180 0.000 0.620 240 A CB -1.023 17.871 19.000 -0.176 0.000 0.822 240 A HN 0.316 nan 8.150 nan 0.000 0.443 241 V N -1.919 117.799 119.914 -0.327 0.000 2.867 241 V HA -0.158 3.960 4.120 -0.002 0.000 0.260 241 V C 1.407 177.383 176.094 -0.195 0.000 1.099 241 V CA 2.090 64.205 62.300 -0.308 0.000 1.122 241 V CB -0.967 30.558 31.823 -0.497 0.000 0.708 241 V HN 0.517 nan 8.190 nan 0.000 0.490 242 N N -0.082 118.516 118.700 -0.170 0.000 2.353 242 N HA 0.091 4.830 4.740 -0.002 0.000 0.185 242 N C 0.702 176.162 175.510 -0.084 0.000 1.098 242 N CA 0.126 53.110 53.050 -0.110 0.000 0.872 242 N CB 0.261 38.691 38.487 -0.096 0.000 0.970 242 N HN 0.510 nan 8.380 nan 0.000 0.467 243 K N 0.000 120.344 120.400 -0.093 0.000 2.780 243 K HA 0.000 4.319 4.320 -0.002 0.000 0.191 243 K CA 0.000 56.243 56.287 -0.073 0.000 0.838 243 K CB 0.000 32.447 32.500 -0.089 0.000 1.064 243 K HN 0.000 nan 8.250 nan 0.000 0.543