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 2pzz_1_A DATA FIRST_RESID 2 DATA SEQUENCE LEVIIKAKVK PTEDKYKVKK AILNIFPKAK LTFIEKDNEF GEWEGKTKSV DATA SEQUENCE EKLKELLRSQ SILDAARXVL EKGXTENATK FYLNKQAAYV GAVNFDIDTH DATA SEQUENCE GGIFVKILAD ENEDIXKIIK DIAPRTKGGV IIN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 L HA 0.000 nan 4.340 nan 0.000 0.249 2 L C 0.000 176.863 176.870 -0.011 0.000 1.165 2 L CA 0.000 54.840 54.840 0.000 0.000 0.813 2 L CB 0.000 42.067 42.059 0.014 0.000 0.961 3 E N 2.458 122.642 120.200 -0.027 0.000 2.321 3 E HA 0.591 4.942 4.350 0.000 0.000 0.281 3 E C -2.040 174.505 176.600 -0.092 0.000 0.910 3 E CA -0.619 55.750 56.400 -0.051 0.000 0.770 3 E CB 2.469 32.139 29.700 -0.050 0.000 1.225 3 E HN 0.426 nan 8.360 nan 0.000 0.417 4 V N 5.226 125.059 119.914 -0.135 0.000 2.398 4 V HA 0.441 4.561 4.120 0.000 0.000 0.286 4 V C -0.172 175.748 176.094 -0.290 0.000 1.026 4 V CA -0.811 61.342 62.300 -0.245 0.000 0.868 4 V CB 1.196 32.809 31.823 -0.349 0.000 0.982 4 V HN 0.598 nan 8.190 nan 0.000 0.443 5 I N 5.838 126.208 120.570 -0.334 0.000 2.377 5 I HA 0.518 4.688 4.170 0.000 0.000 0.293 5 I C -0.333 175.537 176.117 -0.411 0.000 0.987 5 I CA -0.645 60.470 61.300 -0.307 0.000 1.185 5 I CB 1.593 39.430 38.000 -0.272 0.000 1.341 5 I HN 0.324 nan 8.210 nan 0.000 0.455 6 I N 5.671 126.060 120.570 -0.300 0.000 2.545 6 I HA 0.451 4.621 4.170 0.000 0.000 0.292 6 I C -0.147 175.921 176.117 -0.081 0.000 1.040 6 I CA -0.813 60.330 61.300 -0.263 0.000 1.068 6 I CB 2.017 39.865 38.000 -0.253 0.000 1.251 6 I HN 0.471 nan 8.210 nan 0.000 0.424 7 K N 4.317 124.711 120.400 -0.009 0.000 2.468 7 K HA 0.883 5.203 4.320 0.000 0.000 0.252 7 K C -1.213 175.506 176.600 0.199 0.000 0.932 7 K CA -0.768 55.597 56.287 0.130 0.000 0.794 7 K CB 3.221 35.829 32.500 0.180 0.000 1.241 7 K HN 0.700 nan 8.250 nan 0.000 0.428 8 A N 2.753 125.723 122.820 0.251 0.000 2.429 8 A HA 0.358 4.679 4.320 0.000 0.000 0.289 8 A C -0.975 176.788 177.584 0.298 0.000 1.043 8 A CA -0.970 51.236 52.037 0.282 0.000 0.722 8 A CB 0.777 19.952 19.000 0.291 0.000 1.243 8 A HN 0.788 nan 8.150 nan 0.000 0.415 9 K N 0.930 121.482 120.400 0.253 0.000 2.202 9 K HA 0.612 4.932 4.320 0.000 0.000 0.264 9 K C -0.957 175.796 176.600 0.256 0.000 1.010 9 K CA -0.386 56.040 56.287 0.232 0.000 0.940 9 K CB 1.176 33.810 32.500 0.225 0.000 0.983 9 K HN 0.250 nan 8.250 nan 0.000 0.475 10 V N 3.133 123.185 119.914 0.230 0.000 2.380 10 V HA 0.203 4.323 4.120 0.000 0.000 0.286 10 V C -0.401 175.718 176.094 0.042 0.000 1.015 10 V CA -0.912 61.503 62.300 0.191 0.000 0.834 10 V CB 1.194 33.171 31.823 0.256 0.000 1.009 10 V HN 0.756 nan 8.190 nan 0.000 0.428 11 K N 4.997 125.366 120.400 -0.051 0.000 2.168 11 K HA 0.266 4.586 4.320 0.000 0.000 0.258 11 K C -1.606 174.758 176.600 -0.394 0.000 1.010 11 K CA -1.427 54.617 56.287 -0.405 0.000 0.929 11 K CB 0.828 33.142 32.500 -0.310 0.000 0.998 11 K HN 0.238 nan 8.250 nan 0.000 0.479 12 P HA -0.235 nan 4.420 nan 0.000 0.218 12 P C 0.966 178.163 177.300 -0.172 0.000 1.154 12 P CA 1.691 64.586 63.100 -0.342 0.000 0.872 12 P CB 0.054 31.541 31.700 -0.355 0.000 0.790 13 T N -5.159 109.310 114.554 -0.142 0.000 3.107 13 T HA 0.136 4.486 4.350 0.000 0.000 0.249 13 T C 0.539 175.225 174.700 -0.024 0.000 1.096 13 T CA -0.058 62.008 62.100 -0.056 0.000 1.012 13 T CB -0.374 68.482 68.868 -0.019 0.000 0.977 13 T HN 0.101 nan 8.240 nan 0.000 0.527 14 E N 1.523 121.708 120.200 -0.025 0.000 2.283 14 E HA 0.264 4.615 4.350 0.000 0.000 0.267 14 E C -0.859 175.719 176.600 -0.037 0.000 1.045 14 E CA -0.724 55.673 56.400 -0.006 0.000 0.884 14 E CB 0.756 30.488 29.700 0.054 0.000 1.106 14 E HN 0.211 nan 8.360 nan 0.000 0.408 15 D N 1.885 122.262 120.400 -0.039 0.000 2.373 15 D HA 0.015 4.655 4.640 0.000 0.000 0.227 15 D C 0.735 177.002 176.300 -0.055 0.000 1.091 15 D CA -0.188 53.786 54.000 -0.044 0.000 0.840 15 D CB 0.954 41.757 40.800 0.004 0.000 1.060 15 D HN 0.493 nan 8.370 nan 0.000 0.502 16 K N 3.095 123.376 120.400 -0.198 0.000 2.160 16 K HA -0.236 4.084 4.320 0.000 0.000 0.206 16 K C 0.975 177.576 176.600 0.002 0.000 1.047 16 K CA 1.314 57.509 56.287 -0.155 0.000 0.930 16 K CB -0.362 31.722 32.500 -0.693 0.000 0.720 16 K HN 0.353 nan 8.250 nan 0.000 0.450 17 Y N 1.776 122.176 120.300 0.166 0.000 2.373 17 Y HA 0.016 4.567 4.550 0.001 0.000 0.293 17 Y C 2.008 177.959 175.900 0.085 0.000 1.129 17 Y CA 0.737 58.910 58.100 0.122 0.000 1.226 17 Y CB -0.114 38.391 38.460 0.076 0.000 1.000 17 Y HN 0.045 nan 8.280 nan 0.000 0.549 18 K N -0.567 119.953 120.400 0.201 0.000 2.155 18 K HA -0.052 4.268 4.320 0.000 0.000 0.203 18 K C 1.974 178.687 176.600 0.188 0.000 1.052 18 K CA 1.153 57.575 56.287 0.224 0.000 0.948 18 K CB -0.232 32.281 32.500 0.022 0.000 0.728 18 K HN 0.123 nan 8.250 nan 0.000 0.448 19 V N 1.933 121.920 119.914 0.122 0.000 2.379 19 V HA -0.208 3.912 4.120 0.000 0.000 0.245 19 V C 2.330 178.399 176.094 -0.042 0.000 1.044 19 V CA 1.508 63.878 62.300 0.117 0.000 1.036 19 V CB -0.335 31.636 31.823 0.247 0.000 0.664 19 V HN 0.297 nan 8.190 nan 0.000 0.453 20 K N 0.380 120.628 120.400 -0.254 0.000 2.097 20 K HA -0.217 4.104 4.320 0.000 0.000 0.206 20 K C 2.162 178.594 176.600 -0.280 0.000 1.049 20 K CA 1.563 57.451 56.287 -0.665 0.000 0.933 20 K CB -0.072 31.846 32.500 -0.970 0.000 0.717 20 K HN 0.397 nan 8.250 nan 0.000 0.442 21 K N -0.227 120.124 120.400 -0.082 0.000 2.217 21 K HA -0.033 4.287 4.320 0.000 0.000 0.202 21 K C 2.037 178.617 176.600 -0.034 0.000 1.051 21 K CA 0.854 57.114 56.287 -0.046 0.000 0.952 21 K CB 0.018 32.519 32.500 0.001 0.000 0.736 21 K HN 0.168 nan 8.250 nan 0.000 0.453 22 A N 1.428 124.280 122.820 0.054 0.000 1.930 22 A HA -0.121 4.200 4.320 0.000 0.000 0.217 22 A C 2.053 179.654 177.584 0.028 0.000 1.175 22 A CA 1.138 53.220 52.037 0.074 0.000 0.627 22 A CB -0.461 18.641 19.000 0.171 0.000 0.815 22 A HN 0.141 nan 8.150 nan 0.000 0.443 23 I N -0.353 120.224 120.570 0.012 0.000 2.163 23 I HA -0.244 3.926 4.170 0.000 0.000 0.240 23 I C 2.292 178.445 176.117 0.060 0.000 1.081 23 I CA 1.167 62.508 61.300 0.068 0.000 1.353 23 I CB -0.401 37.603 38.000 0.008 0.000 1.054 23 I HN 0.266 nan 8.210 nan 0.000 0.407 24 L N 0.658 121.868 121.223 -0.023 0.000 2.127 24 L HA -0.222 4.118 4.340 0.000 0.000 0.211 24 L C 2.112 178.951 176.870 -0.053 0.000 1.089 24 L CA 1.015 55.841 54.840 -0.025 0.000 0.757 24 L CB -0.824 41.197 42.059 -0.063 0.000 0.899 24 L HN 0.341 nan 8.230 nan 0.000 0.434 25 N N -0.082 118.569 118.700 -0.081 0.000 2.364 25 N HA -0.122 4.619 4.740 0.000 0.000 0.183 25 N C 1.569 176.982 175.510 -0.161 0.000 1.022 25 N CA 1.159 54.139 53.050 -0.116 0.000 0.883 25 N CB 0.087 38.497 38.487 -0.128 0.000 0.965 25 N HN 0.322 nan 8.380 nan 0.000 0.438 26 I N -1.622 118.819 120.570 -0.215 0.000 3.339 26 I HA 0.096 4.266 4.170 0.000 0.000 0.285 26 I C -0.216 175.460 176.117 -0.734 0.000 1.201 26 I CA 0.528 61.535 61.300 -0.489 0.000 1.434 26 I CB -0.339 37.295 38.000 -0.611 0.000 1.152 26 I HN -0.155 nan 8.210 nan 0.000 0.443 27 F N 1.845 121.785 119.950 -0.017 0.000 2.531 27 F HA 0.402 4.929 4.527 0.000 0.000 0.333 27 F C -1.728 174.054 175.800 -0.030 0.000 1.292 27 F CA -2.089 55.901 58.000 -0.016 0.000 1.184 27 F CB 0.285 39.276 39.000 -0.016 0.000 1.426 27 F HN -0.164 nan 8.300 nan 0.000 0.559 28 P HA -0.206 nan 4.420 nan 0.000 0.217 28 P C 1.134 178.457 177.300 0.039 0.000 1.151 28 P CA 1.544 64.658 63.100 0.025 0.000 0.849 28 P CB 0.291 31.988 31.700 -0.004 0.000 0.787 29 K N -1.138 119.302 120.400 0.066 0.000 2.444 29 K HA 0.246 4.566 4.320 0.000 0.000 0.193 29 K C 0.697 177.326 176.600 0.047 0.000 1.024 29 K CA -0.105 56.212 56.287 0.049 0.000 1.077 29 K CB -0.440 32.090 32.500 0.049 0.000 0.833 29 K HN 0.048 nan 8.250 nan 0.000 0.517 30 A N 1.236 124.095 122.820 0.065 0.000 2.511 30 A HA 0.130 4.450 4.320 0.000 0.000 0.242 30 A C -0.400 177.198 177.584 0.023 0.000 1.069 30 A CA 0.075 52.132 52.037 0.033 0.000 0.763 30 A CB 0.119 19.141 19.000 0.037 0.000 1.001 30 A HN 0.043 nan 8.150 nan 0.000 0.498 31 K N 1.737 122.152 120.400 0.025 0.000 2.253 31 K HA 0.580 4.900 4.320 0.000 0.000 0.277 31 K C -0.829 175.818 176.600 0.079 0.000 1.053 31 K CA 0.365 56.681 56.287 0.047 0.000 0.892 31 K CB 0.924 33.449 32.500 0.043 0.000 1.102 31 K HN 0.590 nan 8.250 nan 0.000 0.469 32 L N 2.111 123.409 121.223 0.125 0.000 2.346 32 L HA 0.620 4.960 4.340 0.000 0.000 0.274 32 L C 0.065 177.191 176.870 0.428 0.000 1.007 32 L CA -0.935 54.057 54.840 0.253 0.000 0.818 32 L CB 2.082 44.227 42.059 0.144 0.000 1.284 32 L HN 0.655 nan 8.230 nan 0.000 0.424 33 T N -0.918 113.913 114.554 0.461 0.000 2.893 33 T HA 0.577 4.927 4.350 0.000 0.000 0.293 33 T C -1.033 173.792 174.700 0.209 0.000 1.027 33 T CA -0.532 61.763 62.100 0.326 0.000 0.988 33 T CB 1.705 70.662 68.868 0.149 0.000 1.043 33 T HN 0.307 nan 8.240 nan 0.000 0.461 34 F N 5.943 125.715 119.950 -0.296 0.000 2.427 34 F HA 0.703 5.230 4.527 0.001 0.000 0.346 34 F C -0.603 174.980 175.800 -0.363 0.000 1.120 34 F CA -1.670 55.902 58.000 -0.713 0.000 1.033 34 F CB 1.014 39.209 39.000 -1.342 0.000 1.126 34 F HN 0.688 nan 8.300 nan 0.000 0.462 35 I N 2.797 122.728 120.570 -1.065 0.000 2.509 35 I HA 0.512 4.683 4.170 0.000 0.000 0.293 35 I C -0.870 174.631 176.117 -1.027 0.000 1.020 35 I CA -0.795 60.044 61.300 -0.767 0.000 1.088 35 I CB 1.548 39.320 38.000 -0.379 0.000 1.267 35 I HN 0.597 nan 8.210 nan 0.000 0.430 36 E N 4.840 124.677 120.200 -0.606 0.000 2.331 36 E HA 0.392 4.743 4.350 0.000 0.000 0.272 36 E C -0.388 176.087 176.600 -0.208 0.000 1.036 36 E CA -0.508 55.673 56.400 -0.365 0.000 0.864 36 E CB 1.972 31.598 29.700 -0.123 0.000 1.035 36 E HN 0.532 nan 8.360 nan 0.000 0.408 37 K N 1.141 121.476 120.400 -0.109 0.000 2.201 37 K HA 0.295 4.615 4.320 0.000 0.000 0.267 37 K C -0.621 175.982 176.600 0.004 0.000 0.975 37 K CA -0.775 55.482 56.287 -0.051 0.000 1.293 37 K CB 0.527 33.012 32.500 -0.025 0.000 3.096 37 K HN 0.391 nan 8.250 nan 0.000 1.038 38 D N 0.960 121.372 120.400 0.019 0.000 2.228 38 D HA 0.214 4.854 4.640 0.000 0.000 0.247 38 D C -0.814 175.576 176.300 0.150 0.000 0.995 38 D CA -0.257 53.763 54.000 0.032 0.000 0.903 38 D CB 1.193 41.970 40.800 -0.038 0.000 1.205 38 D HN 0.483 nan 8.370 nan 0.000 0.459 39 N N 1.751 120.532 118.700 0.134 0.000 2.738 39 N HA -0.209 4.531 4.740 0.000 0.000 0.249 39 N C -0.581 175.082 175.510 0.255 0.000 1.047 39 N CA 0.449 53.615 53.050 0.194 0.000 0.707 39 N CB -0.388 38.234 38.487 0.225 0.000 0.937 39 N HN 0.421 nan 8.380 nan 0.000 0.545 40 E N -3.884 116.409 120.200 0.154 0.000 3.801 40 E HA -0.237 4.113 4.350 0.000 0.000 0.319 40 E C -0.256 176.372 176.600 0.046 0.000 0.784 40 E CA 1.138 57.581 56.400 0.072 0.000 1.183 40 E CB -1.551 28.146 29.700 -0.006 0.000 1.601 40 E HN 0.538 nan 8.360 nan 0.000 0.441 41 F N 0.582 120.534 119.950 0.003 0.000 2.380 41 F HA 0.581 5.108 4.527 0.000 0.000 0.325 41 F C 1.628 177.417 175.800 -0.019 0.000 1.136 41 F CA 1.024 59.026 58.000 0.002 0.000 1.171 41 F CB 1.287 40.275 39.000 -0.020 0.000 1.230 41 F HN -0.024 nan 8.300 nan 0.000 0.554 42 G N 0.473 109.365 108.800 0.154 0.000 2.721 42 G HA2 0.576 4.536 3.960 0.000 0.000 0.296 42 G HA3 0.576 4.536 3.960 0.000 0.000 0.296 42 G C -2.035 172.802 174.900 -0.105 0.000 1.383 42 G CA -0.650 44.388 45.100 -0.104 0.000 0.788 42 G HN 0.593 nan 8.290 nan 0.000 0.500 43 E N -0.972 118.974 120.200 -0.423 0.000 2.378 43 E HA 0.338 4.688 4.350 0.000 0.000 0.283 43 E C -2.001 174.486 176.600 -0.187 0.000 0.979 43 E CA -0.756 55.558 56.400 -0.143 0.000 0.795 43 E CB 1.968 31.620 29.700 -0.080 0.000 1.221 43 E HN 0.447 nan 8.360 nan 0.000 0.428 44 W N 2.355 123.733 121.300 0.130 0.000 2.469 44 W HA 0.431 5.091 4.660 -0.000 0.000 0.320 44 W C 0.017 176.579 176.519 0.071 0.000 1.086 44 W CA -0.312 57.124 57.345 0.152 0.000 1.211 44 W CB 1.578 31.147 29.460 0.181 0.000 1.298 44 W HN 0.365 nan 8.180 nan 0.000 0.525 45 E N 1.495 121.879 120.200 0.308 0.000 2.293 45 E HA 0.764 5.114 4.350 0.000 0.000 0.270 45 E C -0.101 176.592 176.600 0.156 0.000 0.879 45 E CA -0.794 55.704 56.400 0.164 0.000 0.756 45 E CB 2.377 32.124 29.700 0.077 0.000 1.208 45 E HN 0.579 nan 8.360 nan 0.000 0.428 46 G N 1.444 110.283 108.800 0.065 0.000 2.495 46 G HA2 0.483 4.443 3.960 0.000 0.000 0.294 46 G HA3 0.483 4.443 3.960 0.000 0.000 0.294 46 G C -1.605 173.266 174.900 -0.049 0.000 1.397 46 G CA -0.742 44.379 45.100 0.035 0.000 0.790 46 G HN 0.282 nan 8.290 nan 0.000 0.486 47 K N -0.920 119.451 120.400 -0.050 0.000 2.512 47 K HA 0.794 5.114 4.320 0.000 0.000 0.263 47 K C -1.379 175.177 176.600 -0.073 0.000 0.966 47 K CA -0.861 55.370 56.287 -0.094 0.000 0.851 47 K CB 2.563 35.021 32.500 -0.070 0.000 1.395 47 K HN 0.688 nan 8.250 nan 0.000 0.440 48 T N -0.209 114.288 114.554 -0.095 0.000 2.853 48 T HA 0.297 4.647 4.350 0.000 0.000 0.311 48 T C -0.881 173.797 174.700 -0.036 0.000 1.307 48 T CA -0.641 61.435 62.100 -0.040 0.000 1.019 48 T CB 1.169 70.039 68.868 0.003 0.000 1.264 48 T HN 0.473 nan 8.240 nan 0.000 0.497 49 K N 1.284 121.684 120.400 0.000 0.000 2.358 49 K HA 0.263 4.584 4.320 0.000 0.000 0.200 49 K C 0.347 176.968 176.600 0.034 0.000 1.030 49 K CA -0.111 56.180 56.287 0.006 0.000 1.097 49 K CB 0.872 33.375 32.500 0.005 0.000 0.862 49 K HN 0.411 nan 8.250 nan 0.000 0.534 50 S N 1.090 116.828 115.700 0.062 0.000 2.478 50 S HA 0.297 4.767 4.470 0.000 0.000 0.312 50 S C 0.469 175.169 174.600 0.166 0.000 1.094 50 S CA -0.677 57.578 58.200 0.090 0.000 1.081 50 S CB 1.195 64.440 63.200 0.075 0.000 1.007 50 S HN 0.034 nan 8.310 nan 0.000 0.475 51 V N 2.423 122.428 119.914 0.150 0.000 3.176 51 V HA 0.418 4.539 4.120 0.000 0.000 0.332 51 V C 1.274 177.426 176.094 0.097 0.000 1.414 51 V CA 0.011 62.430 62.300 0.199 0.000 1.133 51 V CB -0.677 31.265 31.823 0.198 0.000 1.088 51 V HN 0.793 nan 8.190 nan 0.000 0.473 52 E N 1.364 121.603 120.200 0.066 0.000 2.038 52 E HA -0.269 4.082 4.350 0.000 0.000 0.195 52 E C 1.973 178.570 176.600 -0.005 0.000 1.000 52 E CA 1.928 58.344 56.400 0.027 0.000 0.803 52 E CB -0.074 29.639 29.700 0.021 0.000 0.750 52 E HN 0.539 nan 8.360 nan 0.000 0.448 53 K N 1.055 121.439 120.400 -0.026 0.000 2.026 53 K HA -0.176 4.144 4.320 0.000 0.000 0.208 53 K C 2.001 178.532 176.600 -0.116 0.000 1.048 53 K CA 0.932 57.171 56.287 -0.079 0.000 0.929 53 K CB -0.548 31.884 32.500 -0.113 0.000 0.713 53 K HN 0.071 nan 8.250 nan 0.000 0.439 54 L N 1.292 122.425 121.223 -0.149 0.000 2.042 54 L HA -0.181 4.159 4.340 0.000 0.000 0.210 54 L C 1.697 178.535 176.870 -0.054 0.000 1.076 54 L CA 1.955 56.706 54.840 -0.147 0.000 0.749 54 L CB -0.499 41.509 42.059 -0.085 0.000 0.893 54 L HN 0.160 nan 8.230 nan 0.000 0.432 55 K N -0.509 119.883 120.400 -0.013 0.000 2.097 55 K HA -0.189 4.132 4.320 0.000 0.000 0.206 55 K C 1.979 178.569 176.600 -0.017 0.000 1.049 55 K CA 1.832 58.118 56.287 -0.001 0.000 0.933 55 K CB -0.198 32.309 32.500 0.012 0.000 0.717 55 K HN 0.512 nan 8.250 nan 0.000 0.442 56 E N 0.895 121.077 120.200 -0.030 0.000 2.047 56 E HA -0.145 4.205 4.350 0.000 0.000 0.191 56 E C 2.061 178.635 176.600 -0.042 0.000 0.987 56 E CA 0.951 57.331 56.400 -0.033 0.000 0.799 56 E CB -0.080 29.596 29.700 -0.039 0.000 0.752 56 E HN 0.204 nan 8.360 nan 0.000 0.449 57 L N 0.748 121.934 121.223 -0.063 0.000 2.083 57 L HA -0.197 4.143 4.340 0.000 0.000 0.209 57 L C 2.445 179.281 176.870 -0.056 0.000 1.083 57 L CA 0.840 55.637 54.840 -0.072 0.000 0.752 57 L CB -0.452 41.541 42.059 -0.110 0.000 0.899 57 L HN 0.179 nan 8.230 nan 0.000 0.433 58 L N -0.638 120.561 121.223 -0.040 0.000 2.046 58 L HA -0.195 4.145 4.340 0.000 0.000 0.208 58 L C 2.822 179.687 176.870 -0.007 0.000 1.077 58 L CA 1.303 56.137 54.840 -0.011 0.000 0.747 58 L CB -0.497 41.573 42.059 0.019 0.000 0.896 58 L HN 0.204 nan 8.230 nan 0.000 0.432 59 R N -0.478 120.015 120.500 -0.011 0.000 2.062 59 R HA -0.081 4.260 4.340 0.000 0.000 0.231 59 R C 2.578 178.870 176.300 -0.014 0.000 1.136 59 R CA 1.481 57.576 56.100 -0.009 0.000 0.948 59 R CB -0.428 29.867 30.300 -0.010 0.000 0.845 59 R HN 0.186 nan 8.270 nan 0.000 0.430 60 S N 1.293 116.980 115.700 -0.022 0.000 2.365 60 S HA -0.214 4.256 4.470 0.000 0.000 0.225 60 S C 1.784 176.370 174.600 -0.024 0.000 1.039 60 S CA 1.482 59.667 58.200 -0.025 0.000 1.033 60 S CB -0.194 62.986 63.200 -0.034 0.000 0.887 60 S HN 0.402 nan 8.310 nan 0.000 0.447 61 Q N 0.534 120.317 119.800 -0.028 0.000 2.451 61 Q HA 0.188 4.528 4.340 0.000 0.000 0.206 61 Q C 0.600 176.593 176.000 -0.011 0.000 0.947 61 Q CA 0.321 56.109 55.803 -0.025 0.000 0.937 61 Q CB 0.109 28.824 28.738 -0.039 0.000 1.025 61 Q HN 0.422 nan 8.270 nan 0.000 0.511 62 S N 0.823 116.519 115.700 -0.007 0.000 3.706 62 S HA -0.153 4.318 4.470 0.000 0.000 0.363 62 S C 0.304 174.912 174.600 0.012 0.000 0.999 62 S CA 0.613 58.814 58.200 0.002 0.000 1.143 62 S CB -1.575 61.625 63.200 -0.000 0.000 0.902 62 S HN 0.612 nan 8.310 nan 0.000 0.476 63 I N -1.779 118.804 120.570 0.022 0.000 3.569 63 I HA 0.332 4.502 4.170 0.000 0.000 0.334 63 I C 1.252 177.410 176.117 0.069 0.000 1.570 63 I CA -0.682 60.649 61.300 0.051 0.000 1.082 63 I CB -0.079 37.962 38.000 0.068 0.000 1.323 63 I HN 0.275 nan 8.210 nan 0.000 0.489 64 L N 1.771 123.017 121.223 0.037 0.000 2.042 64 L HA -0.188 4.152 4.340 0.000 0.000 0.210 64 L C 2.437 179.314 176.870 0.011 0.000 1.076 64 L CA 1.925 56.780 54.840 0.025 0.000 0.749 64 L CB -0.591 41.474 42.059 0.010 0.000 0.893 64 L HN 0.547 nan 8.230 nan 0.000 0.432 65 D N 0.430 120.837 120.400 0.011 0.000 2.144 65 D HA -0.206 4.435 4.640 0.000 0.000 0.199 65 D C 2.044 178.336 176.300 -0.013 0.000 0.984 65 D CA 1.469 55.468 54.000 -0.002 0.000 0.834 65 D CB -0.136 40.667 40.800 0.004 0.000 0.955 65 D HN 0.352 nan 8.370 nan 0.000 0.465 66 A N 1.528 124.359 122.820 0.018 0.000 1.872 66 A HA 0.194 4.514 4.320 0.000 0.000 0.214 66 A C 2.518 180.021 177.584 -0.135 0.000 1.187 66 A CA 1.989 54.032 52.037 0.009 0.000 0.614 66 A CB -0.798 18.284 19.000 0.137 0.000 0.826 66 A HN 0.317 nan 8.150 nan 0.000 0.442 67 A N -0.077 122.706 122.820 -0.062 0.000 1.908 67 A HA -0.051 4.269 4.320 0.000 0.000 0.218 67 A C 1.729 179.125 177.584 -0.315 0.000 1.181 67 A CA 1.749 53.614 52.037 -0.287 0.000 0.627 67 A CB -0.434 18.588 19.000 0.038 0.000 0.818 67 A HN 0.505 nan 8.150 nan 0.000 0.445 71 L N 0.613 121.662 121.223 -0.289 0.000 2.056 71 L HA -0.088 4.252 4.340 0.000 0.000 0.207 71 L C 2.358 179.205 176.870 -0.037 0.000 1.078 71 L CA 2.120 56.880 54.840 -0.133 0.000 0.749 71 L CB -0.401 41.569 42.059 -0.148 0.000 0.901 71 L HN 0.464 nan 8.230 nan 0.000 0.433 72 E N 0.297 120.464 120.200 -0.055 0.000 2.106 72 E HA -0.246 4.104 4.350 0.000 0.000 0.192 72 E C 2.125 178.724 176.600 -0.002 0.000 0.984 72 E CA 0.899 57.287 56.400 -0.021 0.000 0.806 72 E CB 0.008 29.691 29.700 -0.028 0.000 0.750 72 E HN 0.333 nan 8.360 nan 0.000 0.458 73 K N 0.870 121.263 120.400 -0.011 0.000 2.147 73 K HA -0.074 4.247 4.320 0.000 0.000 0.205 73 K C 0.966 177.595 176.600 0.048 0.000 1.049 73 K CA 1.116 57.411 56.287 0.013 0.000 0.936 73 K CB -0.005 32.497 32.500 0.005 0.000 0.722 73 K HN 0.058 nan 8.250 nan 0.000 0.446 77 E N 0.882 121.091 120.200 0.016 0.000 2.038 77 E HA -0.132 4.219 4.350 0.000 0.000 0.195 77 E C 0.913 177.520 176.600 0.011 0.000 1.000 77 E CA 2.127 58.534 56.400 0.012 0.000 0.803 77 E CB -0.205 29.501 29.700 0.010 0.000 0.750 77 E HN 0.626 nan 8.360 nan 0.000 0.448 78 N N -1.132 117.573 118.700 0.009 0.000 2.235 78 N HA 0.331 5.071 4.740 0.000 0.000 0.231 78 N C -0.803 174.709 175.510 0.004 0.000 1.177 78 N CA 0.041 53.094 53.050 0.006 0.000 0.874 78 N CB 1.866 40.354 38.487 0.002 0.000 1.097 78 N HN 0.100 nan 8.380 nan 0.000 0.518 79 A N -0.617 122.208 122.820 0.010 0.000 2.493 79 A HA 0.825 5.145 4.320 0.000 0.000 0.300 79 A C -1.181 176.419 177.584 0.028 0.000 1.152 79 A CA -0.563 51.479 52.037 0.008 0.000 0.643 79 A CB 1.535 20.529 19.000 -0.010 0.000 1.316 79 A HN -0.067 nan 8.150 nan 0.000 0.469 80 T N -0.473 114.102 114.554 0.035 0.000 2.885 80 T HA 0.631 4.981 4.350 0.000 0.000 0.322 80 T C -1.830 172.914 174.700 0.073 0.000 1.387 80 T CA -0.251 61.899 62.100 0.082 0.000 1.041 80 T CB 1.120 70.060 68.868 0.120 0.000 1.287 80 T HN 1.204 nan 8.240 nan 0.000 0.491 81 K N 1.792 122.271 120.400 0.131 0.000 2.509 81 K HA 0.877 5.197 4.320 0.000 0.000 0.266 81 K C -1.499 175.250 176.600 0.249 0.000 0.987 81 K CA -0.952 55.341 56.287 0.010 0.000 0.868 81 K CB 2.162 34.685 32.500 0.038 0.000 1.421 81 K HN 0.638 nan 8.250 nan 0.000 0.444 82 F N -2.638 117.363 119.950 0.087 0.000 2.944 82 F HA 0.486 5.013 4.527 0.000 0.000 0.324 82 F C -2.058 173.853 175.800 0.185 0.000 1.151 82 F CA -1.361 56.766 58.000 0.212 0.000 0.883 82 F CB 0.501 39.607 39.000 0.177 0.000 1.341 82 F HN 0.422 nan 8.300 nan 0.000 0.456 83 Y N 1.329 121.961 120.300 0.554 0.000 2.549 83 Y HA 0.821 5.371 4.550 0.000 0.000 0.339 83 Y C -0.532 175.692 175.900 0.539 0.000 1.053 83 Y CA -1.089 57.269 58.100 0.430 0.000 1.105 83 Y CB 2.052 40.701 38.460 0.314 0.000 1.258 83 Y HN 0.568 nan 8.280 nan 0.000 0.478 84 L N 2.055 123.585 121.223 0.512 0.000 2.362 84 L HA 0.388 4.728 4.340 0.000 0.000 0.271 84 L C -0.381 176.639 176.870 0.250 0.000 1.002 84 L CA -1.101 53.943 54.840 0.340 0.000 0.818 84 L CB 1.712 43.940 42.059 0.281 0.000 1.298 84 L HN 0.623 nan 8.230 nan 0.000 0.420 85 N N 2.231 121.020 118.700 0.147 0.000 2.468 85 N HA -0.031 4.709 4.740 0.000 0.000 0.265 85 N C 0.531 176.108 175.510 0.111 0.000 1.199 85 N CA 0.412 53.535 53.050 0.121 0.000 0.928 85 N CB 1.337 39.864 38.487 0.067 0.000 1.059 85 N HN 0.605 nan 8.380 nan 0.000 0.467 86 K N 2.380 122.856 120.400 0.127 0.000 2.155 86 K HA -0.065 4.255 4.320 0.000 0.000 0.203 86 K C 1.391 178.047 176.600 0.094 0.000 1.052 86 K CA 1.101 57.460 56.287 0.120 0.000 0.948 86 K CB 0.281 32.859 32.500 0.131 0.000 0.728 86 K HN 0.546 nan 8.250 nan 0.000 0.448 87 Q N -0.390 119.444 119.800 0.057 0.000 2.137 87 Q HA 0.003 4.343 4.340 0.000 0.000 0.198 87 Q C 2.089 178.140 176.000 0.085 0.000 0.960 87 Q CA 1.340 57.170 55.803 0.045 0.000 0.847 87 Q CB -0.260 28.473 28.738 -0.009 0.000 0.915 87 Q HN 0.332 nan 8.270 nan 0.000 0.448 88 A N 1.391 124.242 122.820 0.052 0.000 1.898 88 A HA -0.010 4.310 4.320 0.000 0.000 0.216 88 A C 2.340 179.936 177.584 0.021 0.000 1.181 88 A CA 1.775 53.827 52.037 0.024 0.000 0.620 88 A CB -0.645 18.349 19.000 -0.009 0.000 0.819 88 A HN 0.339 nan 8.150 nan 0.000 0.442 89 A N -1.604 121.238 122.820 0.038 0.000 1.972 89 A HA -0.117 4.203 4.320 0.000 0.000 0.219 89 A C 2.089 179.695 177.584 0.036 0.000 1.169 89 A CA 1.607 53.656 52.037 0.020 0.000 0.635 89 A CB -0.781 18.249 19.000 0.050 0.000 0.810 89 A HN 0.696 nan 8.150 nan 0.000 0.446 90 Y N 1.025 121.309 120.300 -0.026 0.000 2.207 90 Y HA -0.159 4.391 4.550 0.000 0.000 0.287 90 Y C 1.936 177.816 175.900 -0.033 0.000 1.156 90 Y CA 1.968 60.052 58.100 -0.028 0.000 1.182 90 Y CB -0.039 38.406 38.460 -0.024 0.000 0.979 90 Y HN 0.221 nan 8.280 nan 0.000 0.521 91 V N -2.004 117.890 119.914 -0.034 0.000 3.415 91 V HA 0.480 4.600 4.120 0.000 0.000 0.325 91 V C 1.281 177.311 176.094 -0.107 0.000 1.313 91 V CA 0.440 62.681 62.300 -0.099 0.000 1.228 91 V CB -0.602 31.220 31.823 -0.001 0.000 1.131 91 V HN 0.572 nan 8.190 nan 0.000 0.433 92 G N -0.429 108.299 108.800 -0.121 0.000 2.147 92 G HA2 -0.021 3.939 3.960 0.000 0.000 0.244 92 G HA3 -0.021 3.939 3.960 0.000 0.000 0.244 92 G C 0.219 175.061 174.900 -0.097 0.000 1.005 92 G CA 0.323 45.355 45.100 -0.114 0.000 0.713 92 G HN 1.712 nan 8.290 nan 0.000 0.515 93 A N -0.806 121.965 122.820 -0.081 0.000 2.340 93 A HA 0.851 5.171 4.320 0.000 0.000 0.331 93 A C -0.037 177.476 177.584 -0.117 0.000 1.140 93 A CA -0.369 51.615 52.037 -0.088 0.000 0.801 93 A CB 2.094 21.056 19.000 -0.063 0.000 1.234 93 A HN 1.091 nan 8.150 nan 0.000 0.469 94 V N 3.232 123.048 119.914 -0.163 0.000 2.383 94 V HA 0.379 4.499 4.120 0.000 0.000 0.275 94 V C 0.040 175.927 176.094 -0.345 0.000 1.036 94 V CA -0.481 61.659 62.300 -0.267 0.000 0.889 94 V CB 0.904 32.538 31.823 -0.315 0.000 0.985 94 V HN 0.881 nan 8.190 nan 0.000 0.459 95 N N 3.083 121.559 118.700 -0.373 0.000 2.336 95 N HA 0.365 5.105 4.740 0.000 0.000 0.290 95 N C -0.368 174.966 175.510 -0.294 0.000 1.058 95 N CA -0.452 52.415 53.050 -0.306 0.000 0.865 95 N CB 1.814 40.243 38.487 -0.095 0.000 1.581 95 N HN 0.426 nan 8.380 nan 0.000 0.480 96 F N 0.353 120.364 119.950 0.102 0.000 2.811 96 F HA 0.053 4.580 4.527 0.001 0.000 0.301 96 F C 1.000 176.900 175.800 0.167 0.000 1.151 96 F CA -0.240 57.853 58.000 0.156 0.000 1.412 96 F CB -0.092 38.971 39.000 0.104 0.000 1.113 96 F HN 0.355 nan 8.300 nan 0.000 0.579 97 D N 0.689 121.231 120.400 0.237 0.000 2.256 97 D HA 0.177 4.817 4.640 0.000 0.000 0.250 97 D C -0.101 176.291 176.300 0.153 0.000 1.093 97 D CA -0.414 53.689 54.000 0.172 0.000 0.882 97 D CB 1.638 42.506 40.800 0.113 0.000 1.185 97 D HN -0.070 nan 8.370 nan 0.000 0.437 98 I N 3.151 123.787 120.570 0.110 0.000 2.533 98 I HA -0.017 4.153 4.170 0.000 0.000 0.284 98 I C 1.245 177.408 176.117 0.076 0.000 1.109 98 I CA -0.114 61.233 61.300 0.079 0.000 1.412 98 I CB 0.165 38.119 38.000 -0.077 0.000 1.396 98 I HN 0.318 nan 8.210 nan 0.000 0.543 99 D N 3.566 124.030 120.400 0.106 0.000 2.398 99 D HA 0.025 4.665 4.640 0.000 0.000 0.247 99 D C 0.778 177.153 176.300 0.124 0.000 1.227 99 D CA -0.353 53.709 54.000 0.103 0.000 0.980 99 D CB 0.501 41.361 40.800 0.100 0.000 1.106 99 D HN 0.483 nan 8.370 nan 0.000 0.493 100 T N -0.347 114.302 114.554 0.158 0.000 2.897 100 T HA -0.179 4.171 4.350 0.000 0.000 0.271 100 T C 0.823 175.649 174.700 0.210 0.000 1.084 100 T CA 1.302 63.513 62.100 0.184 0.000 1.123 100 T CB -0.383 68.626 68.868 0.236 0.000 0.865 100 T HN 0.448 nan 8.240 nan 0.000 0.496 101 H N -0.573 118.523 119.070 0.044 0.000 2.519 101 H HA 0.437 4.994 4.556 0.000 0.000 0.289 101 H C 1.648 177.030 175.328 0.091 0.000 1.040 101 H CA -0.038 56.045 56.048 0.059 0.000 1.165 101 H CB -0.062 29.725 29.762 0.042 0.000 1.462 101 H HN 0.422 nan 8.280 nan 0.000 0.555 102 G N -0.960 107.940 108.800 0.167 0.000 2.284 102 G HA2 -0.101 3.859 3.960 0.000 0.000 0.216 102 G HA3 -0.101 3.859 3.960 0.000 0.000 0.216 102 G C 0.845 175.874 174.900 0.214 0.000 1.009 102 G CA 0.119 45.311 45.100 0.154 0.000 0.625 102 G HN 0.976 nan 8.290 nan 0.000 0.501 103 G N -0.678 108.266 108.800 0.238 0.000 2.855 103 G HA2 0.159 4.119 3.960 0.000 0.000 0.352 103 G HA3 0.159 4.119 3.960 0.000 0.000 0.352 103 G C -0.462 174.649 174.900 0.352 0.000 1.415 103 G CA 0.069 45.351 45.100 0.304 0.000 0.871 103 G HN 1.339 nan 8.290 nan 0.000 0.543 104 I N 0.165 120.943 120.570 0.346 0.000 2.362 104 I HA 0.483 4.653 4.170 0.000 0.000 0.289 104 I C 0.091 176.323 176.117 0.193 0.000 0.994 104 I CA -0.593 60.865 61.300 0.263 0.000 1.158 104 I CB 1.444 39.576 38.000 0.221 0.000 1.315 104 I HN 0.503 nan 8.210 nan 0.000 0.451 105 F N 8.169 128.038 119.950 -0.135 0.000 2.424 105 F HA 0.568 5.095 4.527 0.000 0.000 0.356 105 F C -0.377 175.139 175.800 -0.473 0.000 1.110 105 F CA -0.719 56.937 58.000 -0.573 0.000 1.161 105 F CB 0.605 39.322 39.000 -0.471 0.000 1.115 105 F HN 0.127 nan 8.300 nan 0.000 0.507 106 V N 6.974 126.305 119.914 -0.972 0.000 2.487 106 V HA 0.400 4.520 4.120 0.000 0.000 0.298 106 V C -0.516 174.874 176.094 -1.172 0.000 1.028 106 V CA -1.068 60.583 62.300 -1.082 0.000 0.860 106 V CB 1.745 32.898 31.823 -1.116 0.000 0.991 106 V HN 0.674 nan 8.190 nan 0.000 0.427 107 K N 4.841 124.718 120.400 -0.873 0.000 2.413 107 K HA 0.641 4.961 4.320 0.000 0.000 0.257 107 K C -1.390 175.010 176.600 -0.334 0.000 0.946 107 K CA -0.597 55.345 56.287 -0.575 0.000 0.823 107 K CB 1.534 33.704 32.500 -0.551 0.000 1.109 107 K HN 0.634 nan 8.250 nan 0.000 0.427 108 I N 6.453 126.920 120.570 -0.171 0.000 2.312 108 I HA 0.249 4.419 4.170 0.000 0.000 0.290 108 I C -0.511 175.576 176.117 -0.049 0.000 1.008 108 I CA -0.745 60.512 61.300 -0.071 0.000 1.226 108 I CB 0.966 38.996 38.000 0.050 0.000 1.371 108 I HN 0.369 nan 8.210 nan 0.000 0.468 109 L N 6.430 127.618 121.223 -0.058 0.000 2.296 109 L HA 0.687 5.028 4.340 0.000 0.000 0.286 109 L C 0.341 177.200 176.870 -0.020 0.000 1.023 109 L CA -0.645 54.171 54.840 -0.039 0.000 0.812 109 L CB 1.501 43.529 42.059 -0.051 0.000 1.223 109 L HN 0.586 nan 8.230 nan 0.000 0.421 110 A N 1.943 124.758 122.820 -0.008 0.000 2.327 110 A HA 0.491 4.811 4.320 0.000 0.000 0.283 110 A C -0.386 177.195 177.584 -0.004 0.000 1.127 110 A CA -0.647 51.389 52.037 -0.001 0.000 0.810 110 A CB 0.445 19.448 19.000 0.005 0.000 1.066 110 A HN 0.799 nan 8.150 nan 0.000 0.492 111 D N 0.647 121.045 120.400 -0.003 0.000 2.411 111 D HA 0.097 4.737 4.640 0.000 0.000 0.251 111 D C 1.034 177.334 176.300 -0.001 0.000 1.201 111 D CA 0.073 54.071 54.000 -0.004 0.000 0.996 111 D CB 0.227 41.025 40.800 -0.003 0.000 1.101 111 D HN 0.691 nan 8.370 nan 0.000 0.504 112 E N -0.501 119.698 120.200 -0.001 0.000 2.333 112 E HA -0.263 4.088 4.350 0.000 0.000 0.200 112 E C 0.347 176.947 176.600 0.001 0.000 1.010 112 E CA 1.013 57.413 56.400 -0.000 0.000 0.841 112 E CB -0.445 29.255 29.700 -0.000 0.000 0.757 112 E HN 0.338 nan 8.360 nan 0.000 0.508 113 N N 0.374 119.075 118.700 0.002 0.000 2.205 113 N HA 0.090 4.830 4.740 0.000 0.000 0.201 113 N C -0.347 175.165 175.510 0.004 0.000 1.128 113 N CA 0.165 53.216 53.050 0.002 0.000 0.867 113 N CB 0.632 39.121 38.487 0.002 0.000 0.996 113 N HN 0.145 nan 8.380 nan 0.000 0.503 114 E N 0.738 120.941 120.200 0.004 0.000 2.212 114 E HA 0.193 4.543 4.350 0.000 0.000 0.270 114 E C -0.946 175.658 176.600 0.006 0.000 0.956 114 E CA -0.401 56.002 56.400 0.006 0.000 0.825 114 E CB 1.963 31.667 29.700 0.006 0.000 1.167 114 E HN -0.042 nan 8.360 nan 0.000 0.400 115 D N 2.459 122.864 120.400 0.007 0.000 2.349 115 D HA 0.164 4.804 4.640 0.000 0.000 0.232 115 D C 0.249 176.555 176.300 0.010 0.000 1.071 115 D CA -0.588 53.416 54.000 0.008 0.000 0.832 115 D CB 0.678 41.482 40.800 0.007 0.000 1.086 115 D HN 0.246 nan 8.370 nan 0.000 0.504 119 I N 2.169 122.749 120.570 0.017 0.000 2.179 119 I HA -0.215 3.955 4.170 0.000 0.000 0.242 119 I C 2.300 178.432 176.117 0.026 0.000 1.088 119 I CA 1.752 63.067 61.300 0.025 0.000 1.357 119 I CB -0.652 37.367 38.000 0.031 0.000 1.051 119 I HN 0.200 nan 8.210 nan 0.000 0.409 120 I N 0.584 121.165 120.570 0.020 0.000 2.252 120 I HA -0.284 3.886 4.170 0.000 0.000 0.245 120 I C 2.455 178.573 176.117 0.000 0.000 1.102 120 I CA 1.271 62.577 61.300 0.009 0.000 1.385 120 I CB -0.347 37.654 38.000 0.001 0.000 1.064 120 I HN 0.193 nan 8.210 nan 0.000 0.414 121 K N 0.282 120.683 120.400 0.002 0.000 2.148 121 K HA -0.214 4.106 4.320 0.000 0.000 0.204 121 K C 1.874 178.476 176.600 0.003 0.000 1.050 121 K CA 1.383 57.670 56.287 -0.001 0.000 0.942 121 K CB -0.185 32.315 32.500 0.001 0.000 0.724 121 K HN 0.333 nan 8.250 nan 0.000 0.446 122 D N 0.978 121.383 120.400 0.009 0.000 2.149 122 D HA -0.110 4.531 4.640 0.000 0.000 0.201 122 D C 1.805 178.114 176.300 0.015 0.000 0.972 122 D CA 0.956 54.963 54.000 0.012 0.000 0.835 122 D CB 0.205 41.015 40.800 0.016 0.000 0.966 122 D HN 0.153 nan 8.370 nan 0.000 0.476 123 I N 0.667 121.249 120.570 0.019 0.000 2.235 123 I HA -0.090 4.080 4.170 0.000 0.000 0.241 123 I C 1.194 177.318 176.117 0.011 0.000 1.085 123 I CA 0.656 61.971 61.300 0.024 0.000 1.378 123 I CB -0.004 38.019 38.000 0.039 0.000 1.076 123 I HN -0.049 nan 8.210 nan 0.000 0.415 124 A N 1.771 124.589 122.820 -0.003 0.000 2.842 124 A HA 0.539 4.859 4.320 0.000 0.000 0.339 124 A C -2.589 174.987 177.584 -0.012 0.000 1.177 124 A CA -1.297 50.733 52.037 -0.011 0.000 0.797 124 A CB -0.244 18.735 19.000 -0.035 0.000 1.094 124 A HN -0.051 nan 8.150 nan 0.000 0.474 125 P HA 0.238 nan 4.420 nan 0.000 0.275 125 P C 0.112 177.408 177.300 -0.006 0.000 1.228 125 P CA -0.242 62.855 63.100 -0.005 0.000 0.786 125 P CB 0.613 32.312 31.700 -0.001 0.000 0.927 126 R N 0.699 121.195 120.500 -0.007 0.000 2.863 126 R HA 0.392 4.733 4.340 0.000 0.000 0.273 126 R C 0.632 176.930 176.300 -0.004 0.000 1.057 126 R CA 0.458 56.554 56.100 -0.007 0.000 1.191 126 R CB -0.075 30.221 30.300 -0.006 0.000 1.104 126 R HN 0.581 nan 8.270 nan 0.000 0.519 127 T N -2.063 112.489 114.554 -0.003 0.000 2.816 127 T HA 0.471 4.822 4.350 0.000 0.000 0.299 127 T C -0.988 173.711 174.700 -0.001 0.000 1.230 127 T CA -1.206 60.893 62.100 -0.002 0.000 1.007 127 T CB 1.966 70.834 68.868 -0.000 0.000 1.289 127 T HN 0.456 nan 8.240 nan 0.000 0.508 128 K N 0.668 121.068 120.400 -0.001 0.000 2.756 128 K HA 0.543 4.863 4.320 0.000 0.000 0.218 128 K C 0.315 176.915 176.600 -0.000 0.000 1.057 128 K CA -0.483 55.804 56.287 -0.000 0.000 1.056 128 K CB 0.996 33.495 32.500 -0.001 0.000 1.235 128 K HN 1.308 nan 8.250 nan 0.000 0.547 129 G N 0.800 109.601 108.800 0.000 0.000 2.140 129 G HA2 -0.160 3.800 3.960 0.000 0.000 0.211 129 G HA3 -0.160 3.800 3.960 0.000 0.000 0.211 129 G C 0.662 175.562 174.900 0.001 0.000 1.013 129 G CA 0.152 45.253 45.100 0.001 0.000 0.705 129 G HN 0.980 nan 8.290 nan 0.000 0.508 130 G N -2.375 106.426 108.800 0.001 0.000 2.179 130 G HA2 0.061 4.021 3.960 0.000 0.000 0.260 130 G HA3 0.061 4.021 3.960 0.000 0.000 0.260 130 G C 0.883 175.783 174.900 0.000 0.000 0.977 130 G CA 1.220 46.320 45.100 0.001 0.000 0.641 130 G HN 2.166 nan 8.290 nan 0.000 0.533 131 V N 1.917 121.831 119.914 -0.000 0.000 2.398 131 V HA 0.689 4.810 4.120 0.000 0.000 0.286 131 V C 0.915 177.009 176.094 -0.001 0.000 1.026 131 V CA -1.284 61.015 62.300 -0.001 0.000 0.868 131 V CB 0.933 32.755 31.823 -0.001 0.000 0.982 131 V HN 0.328 nan 8.190 nan 0.000 0.443 132 I N 7.142 127.711 120.570 -0.001 0.000 2.872 132 I HA -0.009 4.161 4.170 0.000 0.000 0.291 132 I C 1.123 177.239 176.117 -0.001 0.000 1.216 132 I CA 0.027 61.326 61.300 -0.001 0.000 1.424 132 I CB 0.338 38.337 38.000 -0.001 0.000 1.351 132 I HN 0.575 nan 8.210 nan 0.000 0.592 133 I N 3.135 123.705 120.570 -0.001 0.000 2.404 133 I HA -0.035 4.135 4.170 0.000 0.000 0.231 133 I C 1.303 177.420 176.117 -0.000 0.000 1.064 133 I CA 1.062 62.362 61.300 -0.001 0.000 1.383 133 I CB -1.037 36.962 38.000 -0.001 0.000 1.171 133 I HN 0.598 nan 8.210 nan 0.000 0.422 134 N N 0.000 118.700 118.700 -0.000 0.000 1.763 134 N HA 0.000 4.740 4.740 0.000 0.000 0.220 134 N CA 0.000 53.050 53.050 0.000 0.000 0.885 134 N CB 0.000 38.487 38.487 0.001 0.000 1.341 134 N HN 0.000 nan 8.380 nan 0.000 0.667