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 1gav_1_b DATA FIRST_RESID 2 DATA SEQUENCE ATLRSFVLVD NGGTGNVTVV PVSNANGVAE WLSNNSRSQA YRVTASYRAS DATA SEQUENCE GADKRKYTIK LEVPKIVTQV VNGVELPVSA WKAYASIDLT IPIFAATDDV DATA SEQUENCE TVISKSLAGL FKVGNPIAEA ISSQSGFYA 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 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.617 177.584 0.055 0.000 1.274 2 A CA 0.000 52.059 52.037 0.037 0.000 0.836 2 A CB 0.000 19.024 19.000 0.039 0.000 0.831 3 T N 1.021 115.611 114.554 0.061 0.000 2.978 3 T HA 0.062 4.412 4.350 0.000 0.000 0.262 3 T C 0.753 175.566 174.700 0.188 0.000 1.063 3 T CA 0.983 63.140 62.100 0.094 0.000 1.140 3 T CB -0.192 68.725 68.868 0.082 0.000 0.886 3 T HN 0.570 nan 8.240 nan 0.000 0.470 4 L N 4.248 125.548 121.223 0.128 0.000 2.375 4 L HA 0.380 4.720 4.340 0.000 0.000 0.276 4 L C 0.133 177.092 176.870 0.148 0.000 1.162 4 L CA -0.396 54.508 54.840 0.107 0.000 0.991 4 L CB -0.933 41.086 42.059 -0.068 0.000 1.315 4 L HN 0.228 nan 8.230 nan 0.000 0.431 5 R N 1.258 121.965 120.500 0.345 0.000 2.799 5 R HA 0.783 5.123 4.340 0.000 0.000 0.270 5 R C -0.651 175.969 176.300 0.533 0.000 1.010 5 R CA -0.605 55.678 56.100 0.304 0.000 0.916 5 R CB 0.743 31.167 30.300 0.206 0.000 1.228 5 R HN 0.363 nan 8.270 nan 0.000 0.469 6 S N 0.454 116.369 115.700 0.359 0.000 2.593 6 S HA 0.604 5.074 4.470 0.000 0.000 0.269 6 S C -0.144 174.657 174.600 0.336 0.000 1.334 6 S CA -0.566 57.843 58.200 0.348 0.000 1.015 6 S CB 0.090 63.382 63.200 0.154 0.000 0.912 6 S HN 0.538 nan 8.310 nan 0.000 0.541 7 F N -2.201 117.757 119.950 0.014 0.000 2.711 7 F HA 0.682 5.209 4.527 0.000 0.000 0.313 7 F C -1.473 174.270 175.800 -0.096 0.000 1.141 7 F CA -1.709 56.254 58.000 -0.062 0.000 0.941 7 F CB 0.648 39.573 39.000 -0.125 0.000 1.349 7 F HN 0.356 nan 8.300 nan 0.000 0.464 8 V N 3.185 123.112 119.914 0.021 0.000 2.408 8 V HA 0.123 4.243 4.120 0.000 0.000 0.267 8 V C 0.656 176.690 176.094 -0.101 0.000 1.047 8 V CA -0.129 62.101 62.300 -0.116 0.000 0.937 8 V CB 0.740 32.539 31.823 -0.040 0.000 0.999 8 V HN 0.878 nan 8.190 nan 0.000 0.472 9 L N 6.618 127.641 121.223 -0.333 0.000 2.249 9 L HA 0.262 4.602 4.340 0.000 0.000 0.207 9 L C 0.677 177.470 176.870 -0.127 0.000 1.090 9 L CA 1.602 56.310 54.840 -0.219 0.000 0.802 9 L CB 0.547 42.379 42.059 -0.378 0.000 0.947 9 L HN 0.436 nan 8.230 nan 0.000 0.453 10 V N 1.267 121.068 119.914 -0.188 0.000 2.376 10 V HA 0.297 4.417 4.120 0.000 0.000 0.287 10 V C -0.999 175.041 176.094 -0.090 0.000 1.015 10 V CA -0.873 61.353 62.300 -0.124 0.000 0.834 10 V CB 1.153 32.873 31.823 -0.173 0.000 1.001 10 V HN 0.056 nan 8.190 nan 0.000 0.428 11 D N 4.078 124.452 120.400 -0.043 0.000 2.393 11 D HA 0.169 4.809 4.640 0.000 0.000 0.232 11 D C 0.465 176.752 176.300 -0.023 0.000 1.192 11 D CA -0.014 53.968 54.000 -0.031 0.000 0.882 11 D CB 0.645 41.437 40.800 -0.012 0.000 1.038 11 D HN 0.381 nan 8.370 nan 0.000 0.499 12 N N 2.254 120.936 118.700 -0.029 0.000 2.320 12 N HA 0.193 4.933 4.740 0.000 0.000 0.237 12 N C 0.572 176.074 175.510 -0.014 0.000 1.129 12 N CA 0.119 53.158 53.050 -0.018 0.000 0.854 12 N CB 0.528 39.002 38.487 -0.022 0.000 1.083 12 N HN 0.642 nan 8.380 nan 0.000 0.504 13 G N 0.204 108.996 108.800 -0.013 0.000 2.324 13 G HA2 -0.173 3.787 3.960 0.000 0.000 0.292 13 G HA3 -0.173 3.787 3.960 0.000 0.000 0.292 13 G C 1.093 175.986 174.900 -0.011 0.000 1.079 13 G CA 0.601 45.695 45.100 -0.009 0.000 1.026 13 G HN 0.669 nan 8.290 nan 0.000 0.506 14 G N -0.984 107.806 108.800 -0.016 0.000 3.078 14 G HA2 -0.254 3.706 3.960 0.000 0.000 0.227 14 G HA3 -0.254 3.706 3.960 0.000 0.000 0.227 14 G C 2.262 177.150 174.900 -0.019 0.000 1.306 14 G CA 2.053 47.143 45.100 -0.017 0.000 0.841 14 G HN 2.291 nan 8.290 nan 0.000 0.530 15 T N -0.540 114.004 114.554 -0.016 0.000 2.502 15 T HA 0.181 4.531 4.350 0.000 0.000 0.258 15 T C 2.170 176.857 174.700 -0.022 0.000 1.146 15 T CA 2.133 64.224 62.100 -0.015 0.000 1.208 15 T CB -0.967 67.895 68.868 -0.010 0.000 0.864 15 T HN 1.705 nan 8.240 nan 0.000 0.402 16 G N 2.654 111.440 108.800 -0.023 0.000 3.782 16 G HA2 0.309 4.269 3.960 0.000 0.000 0.288 16 G HA3 0.309 4.269 3.960 0.000 0.000 0.288 16 G C -0.216 174.651 174.900 -0.055 0.000 1.300 16 G CA -0.679 44.403 45.100 -0.030 0.000 1.261 16 G HN 0.382 nan 8.290 nan 0.000 0.591 17 N N 0.217 118.880 118.700 -0.062 0.000 2.458 17 N HA 0.158 4.898 4.740 0.000 0.000 0.258 17 N C -0.113 175.312 175.510 -0.142 0.000 1.219 17 N CA 0.072 53.068 53.050 -0.091 0.000 0.902 17 N CB 1.863 40.306 38.487 -0.073 0.000 1.076 17 N HN -0.059 nan 8.380 nan 0.000 0.455 18 V N 2.536 122.319 119.914 -0.219 0.000 2.328 18 V HA 0.271 4.391 4.120 0.000 0.000 0.278 18 V C 0.365 176.252 176.094 -0.345 0.000 1.021 18 V CA -0.512 61.578 62.300 -0.349 0.000 0.838 18 V CB 1.014 32.445 31.823 -0.653 0.000 0.999 18 V HN 0.585 nan 8.190 nan 0.000 0.447 19 T N 4.304 118.693 114.554 -0.275 0.000 2.902 19 T HA 0.609 4.959 4.350 0.000 0.000 0.283 19 T C -0.486 174.037 174.700 -0.295 0.000 1.009 19 T CA -0.354 61.582 62.100 -0.274 0.000 1.051 19 T CB 2.134 70.906 68.868 -0.160 0.000 0.999 19 T HN 0.357 nan 8.240 nan 0.000 0.474 20 V N 3.317 122.998 119.914 -0.389 0.000 2.656 20 V HA 0.698 4.818 4.120 0.000 0.000 0.307 20 V C -0.507 175.553 176.094 -0.056 0.000 1.051 20 V CA -0.582 61.554 62.300 -0.273 0.000 0.893 20 V CB 1.865 33.406 31.823 -0.470 0.000 0.999 20 V HN 0.803 nan 8.190 nan 0.000 0.426 21 V N 4.250 124.228 119.914 0.105 0.000 2.994 21 V HA 0.773 4.893 4.120 0.000 0.000 0.318 21 V C -2.793 173.406 176.094 0.175 0.000 1.085 21 V CA -2.939 59.474 62.300 0.188 0.000 0.998 21 V CB 1.680 33.546 31.823 0.071 0.000 1.063 21 V HN 0.705 nan 8.190 nan 0.000 0.447 22 P HA 0.421 nan 4.420 nan 0.000 0.275 22 P C 0.071 177.286 177.300 -0.141 0.000 1.227 22 P CA 0.078 62.999 63.100 -0.299 0.000 0.781 22 P CB 1.488 33.016 31.700 -0.288 0.000 0.906 23 V N 0.513 120.330 119.914 -0.161 0.000 3.229 23 V HA 0.117 4.237 4.120 0.000 0.000 0.239 23 V C 0.552 176.593 176.094 -0.088 0.000 1.390 23 V CA 0.983 63.235 62.300 -0.081 0.000 1.231 23 V CB 0.744 32.548 31.823 -0.030 0.000 1.025 23 V HN 0.714 nan 8.190 nan 0.000 0.461 24 S N -0.722 114.904 115.700 -0.124 0.000 2.671 24 S HA 0.567 5.037 4.470 0.000 0.000 0.277 24 S C -0.657 173.865 174.600 -0.130 0.000 1.165 24 S CA -0.291 57.851 58.200 -0.096 0.000 0.822 24 S CB 2.341 65.509 63.200 -0.053 0.000 1.150 24 S HN 0.070 nan 8.310 nan 0.000 0.479 25 N N -0.162 118.485 118.700 -0.088 0.000 2.381 25 N HA 0.331 5.071 4.740 0.000 0.000 0.257 25 N C -0.295 175.188 175.510 -0.046 0.000 1.409 25 N CA 0.189 53.188 53.050 -0.085 0.000 0.836 25 N CB 1.029 39.465 38.487 -0.085 0.000 1.384 25 N HN 0.955 nan 8.380 nan 0.000 0.490 26 A N 0.776 123.577 122.820 -0.032 0.000 2.531 26 A HA 0.212 4.532 4.320 0.000 0.000 0.236 26 A C 0.944 178.524 177.584 -0.007 0.000 1.062 26 A CA 0.179 52.207 52.037 -0.016 0.000 0.760 26 A CB -0.052 18.943 19.000 -0.009 0.000 0.995 26 A HN 0.465 nan 8.150 nan 0.000 0.501 27 N N 0.353 119.050 118.700 -0.004 0.000 2.666 27 N HA -0.232 4.508 4.740 0.000 0.000 0.248 27 N C 0.853 176.367 175.510 0.007 0.000 1.118 27 N CA 2.177 55.227 53.050 0.001 0.000 0.722 27 N CB -1.163 37.326 38.487 0.003 0.000 1.050 27 N HN 2.046 nan 8.380 nan 0.000 0.550 28 G N -1.708 107.095 108.800 0.005 0.000 2.225 28 G HA2 -0.267 3.693 3.960 0.000 0.000 0.264 28 G HA3 -0.267 3.693 3.960 0.000 0.000 0.264 28 G C -0.156 174.765 174.900 0.036 0.000 1.060 28 G CA 0.245 45.357 45.100 0.020 0.000 0.833 28 G HN 0.438 nan 8.290 nan 0.000 0.498 29 V N 0.506 120.432 119.914 0.019 0.000 2.305 29 V HA 0.725 4.845 4.120 0.000 0.000 0.275 29 V C 0.779 176.867 176.094 -0.009 0.000 1.020 29 V CA -0.567 61.756 62.300 0.038 0.000 0.811 29 V CB 1.104 32.950 31.823 0.040 0.000 1.031 29 V HN 1.165 nan 8.190 nan 0.000 0.439 30 A N 3.975 126.784 122.820 -0.019 0.000 2.477 30 A HA 0.540 4.860 4.320 0.000 0.000 0.246 30 A C 0.143 177.618 177.584 -0.182 0.000 1.078 30 A CA 0.025 51.915 52.037 -0.245 0.000 0.770 30 A CB 0.321 19.105 19.000 -0.361 0.000 1.011 30 A HN 0.877 nan 8.150 nan 0.000 0.494 31 E N 2.609 122.605 120.200 -0.340 0.000 2.241 31 E HA 0.390 4.740 4.350 0.000 0.000 0.263 31 E C -1.569 174.972 176.600 -0.098 0.000 0.882 31 E CA -0.498 55.870 56.400 -0.054 0.000 0.769 31 E CB 0.949 30.641 29.700 -0.013 0.000 1.185 31 E HN 0.748 nan 8.360 nan 0.000 0.415 32 W N 5.715 127.061 121.300 0.076 0.000 2.573 32 W HA 0.490 5.150 4.660 0.000 0.000 0.326 32 W C -0.638 175.890 176.519 0.016 0.000 1.049 32 W CA -0.824 56.551 57.345 0.050 0.000 1.220 32 W CB 1.744 31.250 29.460 0.077 0.000 1.373 32 W HN 0.341 nan 8.180 nan 0.000 0.507 33 L N 2.822 124.177 121.223 0.220 0.000 2.381 33 L HA 0.316 4.656 4.340 0.000 0.000 0.268 33 L C 0.745 177.661 176.870 0.077 0.000 0.997 33 L CA -0.279 54.637 54.840 0.126 0.000 0.818 33 L CB 2.444 44.552 42.059 0.081 0.000 1.310 33 L HN 0.470 nan 8.230 nan 0.000 0.416 34 S N 1.536 117.279 115.700 0.072 0.000 2.652 34 S HA 0.172 4.642 4.470 0.000 0.000 0.267 34 S C 0.190 174.809 174.600 0.031 0.000 1.201 34 S CA -0.635 57.579 58.200 0.023 0.000 0.996 34 S CB 0.661 63.907 63.200 0.076 0.000 1.054 34 S HN 0.678 nan 8.310 nan 0.000 0.561 35 N N 2.304 121.011 118.700 0.011 0.000 3.034 35 N HA 0.242 4.982 4.740 0.000 0.000 0.265 35 N C -1.051 174.473 175.510 0.023 0.000 1.166 35 N CA -0.136 52.920 53.050 0.011 0.000 1.081 35 N CB -1.231 37.253 38.487 -0.006 0.000 1.378 35 N HN 0.610 nan 8.380 nan 0.000 0.520 36 N N -0.674 118.044 118.700 0.030 0.000 3.039 36 N HA 0.110 4.850 4.740 0.000 0.000 0.257 36 N C -0.951 174.565 175.510 0.009 0.000 1.497 36 N CA -0.622 52.441 53.050 0.021 0.000 0.861 36 N CB 0.828 39.338 38.487 0.038 0.000 1.479 36 N HN 0.275 nan 8.380 nan 0.000 0.547 37 S N -0.160 115.536 115.700 -0.007 0.000 2.576 37 S HA 0.192 4.662 4.470 0.000 0.000 0.276 37 S C 1.138 175.735 174.600 -0.005 0.000 1.339 37 S CA -0.423 57.771 58.200 -0.011 0.000 1.039 37 S CB 1.331 64.514 63.200 -0.027 0.000 0.902 37 S HN 0.486 nan 8.310 nan 0.000 0.516 38 R N 1.323 121.825 120.500 0.003 0.000 2.154 38 R HA -0.139 4.201 4.340 0.000 0.000 0.248 38 R C 2.504 178.808 176.300 0.006 0.000 1.155 38 R CA 1.727 57.835 56.100 0.013 0.000 0.979 38 R CB -0.726 29.586 30.300 0.020 0.000 0.869 38 R HN 0.946 nan 8.270 nan 0.000 0.452 39 S N -0.062 115.634 115.700 -0.007 0.000 2.428 39 S HA -0.126 4.344 4.470 0.000 0.000 0.230 39 S C 1.500 176.077 174.600 -0.038 0.000 1.014 39 S CA 0.749 58.942 58.200 -0.012 0.000 0.957 39 S CB 0.144 63.329 63.200 -0.025 0.000 0.784 39 S HN 0.389 nan 8.310 nan 0.000 0.499 40 Q N 0.513 120.282 119.800 -0.051 0.000 2.194 40 Q HA 0.513 4.853 4.340 0.000 0.000 0.214 40 Q C 0.309 176.268 176.000 -0.068 0.000 0.838 40 Q CA -0.070 55.687 55.803 -0.076 0.000 0.972 40 Q CB 0.907 29.594 28.738 -0.086 0.000 1.131 40 Q HN 0.648 nan 8.270 nan 0.000 0.498 41 A N 0.383 123.185 122.820 -0.030 0.000 2.351 41 A HA 0.330 4.650 4.320 0.000 0.000 0.257 41 A C -0.925 176.657 177.584 -0.003 0.000 1.087 41 A CA -0.180 51.875 52.037 0.030 0.000 0.798 41 A CB 0.183 19.214 19.000 0.051 0.000 1.033 41 A HN 0.190 nan 8.150 nan 0.000 0.488 42 Y N 0.328 120.602 120.300 -0.043 0.000 2.299 42 Y HA 0.535 5.085 4.550 0.000 0.000 0.326 42 Y C 0.866 176.748 175.900 -0.030 0.000 1.164 42 Y CA 0.532 58.598 58.100 -0.056 0.000 1.234 42 Y CB 0.938 39.352 38.460 -0.075 0.000 1.219 42 Y HN 0.757 nan 8.280 nan 0.000 0.497 43 R N 1.499 122.069 120.500 0.116 0.000 2.698 43 R HA 0.817 5.157 4.340 0.000 0.000 0.275 43 R C -2.414 173.968 176.300 0.138 0.000 1.001 43 R CA -0.677 55.498 56.100 0.124 0.000 0.896 43 R CB 1.769 32.124 30.300 0.091 0.000 1.218 43 R HN 0.542 nan 8.270 nan 0.000 0.462 44 V N 2.317 122.366 119.914 0.225 0.000 2.733 44 V HA 0.506 4.626 4.120 0.000 0.000 0.306 44 V C -0.680 175.661 176.094 0.411 0.000 1.084 44 V CA -0.623 61.830 62.300 0.255 0.000 0.905 44 V CB 2.191 34.130 31.823 0.194 0.000 1.010 44 V HN 0.981 nan 8.190 nan 0.000 0.424 45 T N 1.210 115.952 114.554 0.314 0.000 2.900 45 T HA 0.957 5.307 4.350 0.000 0.000 0.295 45 T C -0.657 174.223 174.700 0.300 0.000 1.044 45 T CA -0.367 61.926 62.100 0.320 0.000 0.995 45 T CB 2.187 71.174 68.868 0.198 0.000 1.072 45 T HN 1.517 nan 8.240 nan 0.000 0.473 46 A N 1.665 124.683 122.820 0.329 0.000 2.594 46 A HA 0.933 5.253 4.320 0.000 0.000 0.295 46 A C -0.458 177.278 177.584 0.253 0.000 1.071 46 A CA -0.606 51.605 52.037 0.291 0.000 0.685 46 A CB 1.434 20.633 19.000 0.331 0.000 1.285 46 A HN 1.998 nan 8.150 nan 0.000 0.405 47 S N -0.088 115.762 115.700 0.250 0.000 2.550 47 S HA 0.648 5.118 4.470 0.000 0.000 0.270 47 S C -1.566 173.171 174.600 0.228 0.000 1.145 47 S CA -0.515 57.807 58.200 0.203 0.000 0.852 47 S CB 1.414 64.686 63.200 0.121 0.000 1.119 47 S HN 1.671 nan 8.310 nan 0.000 0.465 48 Y N 2.939 123.219 120.300 -0.033 0.000 2.686 48 Y HA 0.532 5.082 4.550 0.000 0.000 0.331 48 Y C -0.040 175.746 175.900 -0.190 0.000 0.996 48 Y CA -0.736 57.204 58.100 -0.267 0.000 1.293 48 Y CB 0.610 38.871 38.460 -0.330 0.000 1.092 48 Y HN 0.969 nan 8.280 nan 0.000 0.524 49 R N 3.123 123.419 120.500 -0.339 0.000 2.782 49 R HA 0.962 5.302 4.340 0.000 0.000 0.258 49 R C -0.867 175.159 176.300 -0.457 0.000 1.055 49 R CA -1.031 54.879 56.100 -0.317 0.000 1.065 49 R CB 1.145 31.352 30.300 -0.156 0.000 1.172 49 R HN 0.512 nan 8.270 nan 0.000 0.510 50 A N 0.506 123.125 122.820 -0.335 0.000 2.279 50 A HA 0.520 4.840 4.320 0.000 0.000 0.303 50 A C -0.554 176.913 177.584 -0.196 0.000 1.108 50 A CA -0.535 51.322 52.037 -0.301 0.000 0.830 50 A CB 1.250 20.113 19.000 -0.228 0.000 1.106 50 A HN 0.601 nan 8.150 nan 0.000 0.493 51 S N -0.212 115.391 115.700 -0.161 0.000 2.668 51 S HA 0.610 5.080 4.470 0.000 0.000 0.277 51 S C 0.069 174.617 174.600 -0.086 0.000 1.170 51 S CA 0.719 58.856 58.200 -0.105 0.000 0.994 51 S CB 0.334 63.481 63.200 -0.088 0.000 1.051 51 S HN 2.749 nan 8.310 nan 0.000 0.484 52 G N 3.043 111.804 108.800 -0.065 0.000 2.645 52 G HA2 0.097 4.057 3.960 0.000 0.000 0.239 52 G HA3 0.097 4.057 3.960 0.000 0.000 0.239 52 G C 0.424 175.285 174.900 -0.065 0.000 1.331 52 G CA -0.144 44.924 45.100 -0.053 0.000 0.890 52 G HN 1.811 nan 8.290 nan 0.000 0.572 53 A N -0.200 122.587 122.820 -0.056 0.000 2.535 53 A HA 0.558 4.878 4.320 0.000 0.000 0.273 53 A C 0.917 178.447 177.584 -0.088 0.000 1.267 53 A CA 1.225 53.224 52.037 -0.063 0.000 0.940 53 A CB 0.069 19.046 19.000 -0.038 0.000 1.101 53 A HN 1.315 nan 8.150 nan 0.000 0.521 54 D N -0.209 120.126 120.400 -0.108 0.000 2.672 54 D HA 0.110 4.750 4.640 0.000 0.000 0.287 54 D C -0.316 175.866 176.300 -0.196 0.000 1.559 54 D CA -0.086 53.810 54.000 -0.172 0.000 0.796 54 D CB -0.055 40.684 40.800 -0.103 0.000 1.181 54 D HN 0.332 nan 8.370 nan 0.000 0.458 55 K N -0.357 119.948 120.400 -0.157 0.000 2.610 55 K HA 0.448 4.768 4.320 0.000 0.000 0.278 55 K C -1.089 175.419 176.600 -0.154 0.000 0.964 55 K CA -0.566 55.640 56.287 -0.135 0.000 0.859 55 K CB 1.763 34.217 32.500 -0.076 0.000 1.434 55 K HN -0.217 nan 8.250 nan 0.000 0.410 56 R N 1.085 121.490 120.500 -0.159 0.000 2.758 56 R HA 0.543 4.883 4.340 0.000 0.000 0.265 56 R C -0.640 175.544 176.300 -0.194 0.000 1.016 56 R CA -0.896 55.021 56.100 -0.305 0.000 1.040 56 R CB 1.280 31.302 30.300 -0.462 0.000 1.152 56 R HN 0.781 nan 8.270 nan 0.000 0.503 57 K N 1.048 121.281 120.400 -0.278 0.000 2.501 57 K HA 0.354 4.674 4.320 0.000 0.000 0.252 57 K C -1.529 175.023 176.600 -0.080 0.000 0.934 57 K CA -0.530 55.702 56.287 -0.092 0.000 0.797 57 K CB 1.388 33.852 32.500 -0.060 0.000 1.270 57 K HN 0.402 nan 8.250 nan 0.000 0.431 58 Y N 0.993 121.378 120.300 0.142 0.000 2.342 58 Y HA 0.330 4.880 4.550 0.000 0.000 0.334 58 Y C -0.138 175.825 175.900 0.105 0.000 1.067 58 Y CA -0.182 58.020 58.100 0.170 0.000 1.128 58 Y CB 2.420 40.974 38.460 0.156 0.000 1.200 58 Y HN 0.411 nan 8.280 nan 0.000 0.464 59 T N 5.300 120.013 114.554 0.265 0.000 2.847 59 T HA 0.626 4.976 4.350 0.000 0.000 0.291 59 T C -0.614 174.190 174.700 0.173 0.000 0.998 59 T CA -0.514 61.690 62.100 0.174 0.000 0.967 59 T CB 0.315 69.255 68.868 0.119 0.000 0.954 59 T HN 0.354 nan 8.240 nan 0.000 0.441 60 I N 2.679 123.333 120.570 0.139 0.000 2.608 60 I HA 0.552 4.722 4.170 0.000 0.000 0.295 60 I C -0.260 175.915 176.117 0.097 0.000 1.049 60 I CA -1.000 60.372 61.300 0.121 0.000 1.063 60 I CB 2.232 40.278 38.000 0.078 0.000 1.248 60 I HN 0.280 nan 8.210 nan 0.000 0.424 61 K N 5.294 125.760 120.400 0.110 0.000 2.422 61 K HA 0.719 5.039 4.320 0.000 0.000 0.251 61 K C -1.666 174.992 176.600 0.097 0.000 0.933 61 K CA -0.882 55.467 56.287 0.103 0.000 0.798 61 K CB 3.212 35.786 32.500 0.124 0.000 1.238 61 K HN 0.317 nan 8.250 nan 0.000 0.428 62 L N 1.085 122.351 121.223 0.070 0.000 2.408 62 L HA 0.438 4.778 4.340 0.000 0.000 0.268 62 L C -1.399 175.466 176.870 -0.007 0.000 0.986 62 L CA -0.101 54.761 54.840 0.036 0.000 0.820 62 L CB 2.100 44.155 42.059 -0.006 0.000 1.303 62 L HN 0.611 nan 8.230 nan 0.000 0.411 63 E N 3.566 123.729 120.200 -0.062 0.000 2.210 63 E HA 0.650 5.000 4.350 0.000 0.000 0.266 63 E C -1.528 174.923 176.600 -0.249 0.000 0.883 63 E CA -0.795 55.454 56.400 -0.251 0.000 0.761 63 E CB 2.525 32.082 29.700 -0.239 0.000 1.156 63 E HN 0.435 nan 8.360 nan 0.000 0.412 64 V N 4.783 124.495 119.914 -0.336 0.000 2.531 64 V HA 0.393 4.513 4.120 0.000 0.000 0.301 64 V C -2.199 173.648 176.094 -0.411 0.000 1.034 64 V CA -1.874 60.203 62.300 -0.372 0.000 0.865 64 V CB 1.629 33.327 31.823 -0.208 0.000 0.995 64 V HN 0.599 nan 8.190 nan 0.000 0.424 65 P HA 0.249 nan 4.420 nan 0.000 0.276 65 P C -1.041 176.163 177.300 -0.160 0.000 1.244 65 P CA -0.656 62.256 63.100 -0.314 0.000 0.801 65 P CB 1.383 32.869 31.700 -0.358 0.000 1.006 66 K N 2.054 122.468 120.400 0.024 0.000 2.234 66 K HA 0.272 4.592 4.320 0.000 0.000 0.282 66 K C 0.521 177.220 176.600 0.166 0.000 1.039 66 K CA -0.402 55.940 56.287 0.091 0.000 0.928 66 K CB 0.316 32.897 32.500 0.135 0.000 1.039 66 K HN 0.330 nan 8.250 nan 0.000 0.470 67 I N 3.674 124.311 120.570 0.112 0.000 2.899 67 I HA -0.023 4.147 4.170 0.000 0.000 0.257 67 I C 0.639 176.846 176.117 0.151 0.000 1.115 67 I CA -0.219 61.152 61.300 0.119 0.000 1.451 67 I CB 0.222 38.271 38.000 0.082 0.000 1.251 67 I HN 0.453 nan 8.210 nan 0.000 0.456 68 V N 1.047 121.031 119.914 0.117 0.000 2.644 68 V HA 0.062 4.182 4.120 0.000 0.000 0.305 68 V C 0.775 176.974 176.094 0.175 0.000 1.053 68 V CA 0.907 63.270 62.300 0.105 0.000 1.186 68 V CB 0.253 32.112 31.823 0.059 0.000 0.895 68 V HN 0.696 nan 8.190 nan 0.000 0.490 69 T N 1.357 116.005 114.554 0.156 0.000 7.058 69 T HA -0.274 4.076 4.350 0.000 0.000 0.289 69 T C 0.539 175.382 174.700 0.239 0.000 2.142 69 T CA 1.633 63.857 62.100 0.207 0.000 3.531 69 T CB -1.583 67.443 68.868 0.262 0.000 1.423 69 T HN 1.626 nan 8.240 nan 0.000 1.040 70 Q N 2.073 122.000 119.800 0.212 0.000 2.361 70 Q HA 0.424 4.764 4.340 0.000 0.000 0.276 70 Q C -0.403 175.543 176.000 -0.089 0.000 1.022 70 Q CA -0.189 55.597 55.803 -0.029 0.000 0.898 70 Q CB 0.785 29.503 28.738 -0.032 0.000 1.246 70 Q HN 0.338 nan 8.270 nan 0.000 0.410 71 V N 5.058 124.848 119.914 -0.206 0.000 2.318 71 V HA 0.150 4.270 4.120 0.000 0.000 0.271 71 V C -0.123 175.884 176.094 -0.144 0.000 1.030 71 V CA -0.786 61.432 62.300 -0.137 0.000 0.844 71 V CB 1.106 32.840 31.823 -0.149 0.000 1.015 71 V HN 0.719 nan 8.190 nan 0.000 0.460 72 V N 6.575 126.436 119.914 -0.088 0.000 2.617 72 V HA 0.070 4.191 4.120 0.000 0.000 0.304 72 V C 1.248 177.295 176.094 -0.078 0.000 1.040 72 V CA 0.213 62.468 62.300 -0.075 0.000 1.149 72 V CB -0.081 31.718 31.823 -0.040 0.000 0.914 72 V HN 1.092 nan 8.190 nan 0.000 0.487 73 N N 1.432 120.082 118.700 -0.083 0.000 2.863 73 N HA -0.153 4.588 4.740 0.000 0.000 0.245 73 N C 0.640 176.098 175.510 -0.087 0.000 1.001 73 N CA 1.349 54.356 53.050 -0.072 0.000 0.901 73 N CB -1.238 37.221 38.487 -0.048 0.000 1.124 73 N HN 0.957 nan 8.380 nan 0.000 0.582 74 G N -0.278 108.449 108.800 -0.122 0.000 2.563 74 G HA2 0.511 4.471 3.960 0.000 0.000 0.283 74 G HA3 0.511 4.471 3.960 0.000 0.000 0.283 74 G C -0.026 174.787 174.900 -0.145 0.000 1.309 74 G CA -0.180 44.844 45.100 -0.127 0.000 1.022 74 G HN 0.087 nan 8.290 nan 0.000 0.501 75 V N 0.994 120.832 119.914 -0.127 0.000 2.257 75 V HA 0.291 4.411 4.120 0.000 0.000 0.269 75 V C -0.355 175.654 176.094 -0.143 0.000 1.040 75 V CA -0.367 61.865 62.300 -0.114 0.000 0.813 75 V CB 0.428 32.213 31.823 -0.064 0.000 1.065 75 V HN 0.673 nan 8.190 nan 0.000 0.457 76 E N 4.660 124.711 120.200 -0.248 0.000 2.113 76 E HA 0.516 4.866 4.350 0.000 0.000 0.273 76 E C -1.040 175.484 176.600 -0.127 0.000 0.924 76 E CA -0.674 55.557 56.400 -0.281 0.000 0.764 76 E CB 1.874 31.133 29.700 -0.736 0.000 1.104 76 E HN 0.322 nan 8.360 nan 0.000 0.406 77 L N 3.595 124.847 121.223 0.049 0.000 2.344 77 L HA 0.544 4.884 4.340 0.000 0.000 0.272 77 L C -2.035 174.985 176.870 0.251 0.000 1.035 77 L CA -2.246 52.674 54.840 0.133 0.000 0.807 77 L CB 0.238 42.344 42.059 0.078 0.000 1.237 77 L HN 0.386 nan 8.230 nan 0.000 0.442 78 P HA 0.296 nan 4.420 nan 0.000 0.288 78 P C 0.968 178.426 177.300 0.264 0.000 1.267 78 P CA -0.634 62.573 63.100 0.178 0.000 0.815 78 P CB 1.223 32.993 31.700 0.118 0.000 0.989 79 V N 1.419 121.450 119.914 0.195 0.000 2.392 79 V HA -0.267 3.853 4.120 0.000 0.000 0.249 79 V C 2.351 178.594 176.094 0.250 0.000 1.059 79 V CA 2.505 64.939 62.300 0.223 0.000 1.051 79 V CB -1.515 30.402 31.823 0.155 0.000 0.658 79 V HN 0.792 nan 8.190 nan 0.000 0.455 80 S N 1.351 117.159 115.700 0.180 0.000 2.440 80 S HA -0.211 4.259 4.470 0.000 0.000 0.240 80 S C 1.866 176.543 174.600 0.128 0.000 1.014 80 S CA 1.610 59.903 58.200 0.154 0.000 0.980 80 S CB -0.464 62.779 63.200 0.072 0.000 0.775 80 S HN 0.661 nan 8.310 nan 0.000 0.499 81 A N -0.462 122.418 122.820 0.100 0.000 2.095 81 A HA 0.333 4.653 4.320 0.000 0.000 0.212 81 A C 1.218 178.706 177.584 -0.161 0.000 1.162 81 A CA 0.025 52.022 52.037 -0.068 0.000 0.753 81 A CB -0.564 18.332 19.000 -0.174 0.000 0.840 81 A HN 0.726 nan 8.150 nan 0.000 0.468 82 W N 0.204 121.516 121.300 0.019 0.000 3.067 82 W HA 0.501 5.161 4.660 0.000 0.000 0.417 82 W C 0.382 176.871 176.519 -0.051 0.000 1.029 82 W CA -0.137 57.200 57.345 -0.014 0.000 1.992 82 W CB 0.424 29.873 29.460 -0.018 0.000 1.122 82 W HN -0.021 nan 8.180 nan 0.000 0.681 83 K N 0.313 120.789 120.400 0.127 0.000 2.562 83 K HA 0.663 4.983 4.320 0.000 0.000 0.267 83 K C -1.167 175.372 176.600 -0.102 0.000 0.938 83 K CA -0.707 55.545 56.287 -0.058 0.000 0.840 83 K CB 1.674 34.084 32.500 -0.150 0.000 1.390 83 K HN -0.158 nan 8.250 nan 0.000 0.428 84 A N 2.493 125.162 122.820 -0.251 0.000 2.337 84 A HA 0.723 5.043 4.320 0.000 0.000 0.329 84 A C -1.704 175.711 177.584 -0.281 0.000 1.146 84 A CA -0.420 51.549 52.037 -0.113 0.000 0.800 84 A CB 0.450 19.412 19.000 -0.063 0.000 1.220 84 A HN 0.557 nan 8.150 nan 0.000 0.472 85 Y N 0.123 120.425 120.300 0.004 0.000 2.524 85 Y HA 0.697 5.247 4.550 0.000 0.000 0.344 85 Y C 0.429 176.336 175.900 0.013 0.000 1.012 85 Y CA -0.320 57.786 58.100 0.010 0.000 1.068 85 Y CB 2.426 40.896 38.460 0.017 0.000 1.249 85 Y HN 0.933 nan 8.280 nan 0.000 0.468 86 A N 1.047 123.963 122.820 0.160 0.000 2.486 86 A HA 0.852 5.172 4.320 0.000 0.000 0.300 86 A C -1.297 176.339 177.584 0.087 0.000 1.048 86 A CA -0.695 51.396 52.037 0.091 0.000 0.696 86 A CB 1.386 20.395 19.000 0.015 0.000 1.278 86 A HN 0.556 nan 8.150 nan 0.000 0.405 87 S N 0.594 116.340 115.700 0.076 0.000 2.557 87 S HA 0.724 5.194 4.470 0.000 0.000 0.291 87 S C -1.054 173.586 174.600 0.067 0.000 1.116 87 S CA -0.276 57.968 58.200 0.074 0.000 0.992 87 S CB 1.070 64.316 63.200 0.076 0.000 1.028 87 S HN 0.531 nan 8.310 nan 0.000 0.484 88 I N 2.280 122.890 120.570 0.066 0.000 2.466 88 I HA 0.410 4.580 4.170 0.000 0.000 0.289 88 I C -0.995 175.178 176.117 0.092 0.000 1.026 88 I CA -0.304 61.041 61.300 0.074 0.000 1.078 88 I CB 2.037 40.066 38.000 0.048 0.000 1.249 88 I HN 0.482 nan 8.210 nan 0.000 0.429 89 D N 5.722 126.179 120.400 0.096 0.000 2.408 89 D HA 0.586 5.226 4.640 0.000 0.000 0.243 89 D C -1.263 175.106 176.300 0.115 0.000 1.075 89 D CA -0.353 53.709 54.000 0.104 0.000 0.832 89 D CB 1.940 42.788 40.800 0.079 0.000 1.162 89 D HN 0.195 nan 8.370 nan 0.000 0.515 90 L N 2.466 123.783 121.223 0.156 0.000 2.333 90 L HA 0.595 4.935 4.340 0.000 0.000 0.280 90 L C -0.977 176.000 176.870 0.179 0.000 1.004 90 L CA -0.155 54.787 54.840 0.170 0.000 0.820 90 L CB 1.837 44.021 42.059 0.208 0.000 1.247 90 L HN 0.309 nan 8.230 nan 0.000 0.416 91 T N 6.786 121.417 114.554 0.128 0.000 2.786 91 T HA 0.655 5.005 4.350 0.000 0.000 0.283 91 T C -0.354 174.404 174.700 0.098 0.000 0.992 91 T CA -0.038 62.118 62.100 0.093 0.000 0.954 91 T CB 0.630 69.532 68.868 0.057 0.000 0.934 91 T HN 0.438 nan 8.240 nan 0.000 0.440 92 I N 5.868 126.497 120.570 0.098 0.000 2.439 92 I HA 0.324 4.494 4.170 0.000 0.000 0.283 92 I C -2.224 173.914 176.117 0.035 0.000 1.023 92 I CA -2.630 58.728 61.300 0.096 0.000 1.100 92 I CB 2.287 40.386 38.000 0.166 0.000 1.238 92 I HN 0.329 nan 8.210 nan 0.000 0.445 93 P HA 0.032 nan 4.420 nan 0.000 0.267 93 P C 1.198 178.406 177.300 -0.153 0.000 1.200 93 P CA 0.016 63.075 63.100 -0.069 0.000 0.772 93 P CB 0.966 32.680 31.700 0.023 0.000 0.855 94 I N -1.797 118.556 120.570 -0.363 0.000 2.423 94 I HA -0.242 3.928 4.170 0.000 0.000 0.254 94 I C 1.248 177.165 176.117 -0.334 0.000 1.151 94 I CA 1.635 62.707 61.300 -0.381 0.000 1.421 94 I CB -1.049 36.670 38.000 -0.468 0.000 1.079 94 I HN -0.001 nan 8.210 nan 0.000 0.431 95 F N 2.551 122.516 119.950 0.026 0.000 2.699 95 F HA 0.325 4.852 4.527 -0.000 0.000 0.298 95 F C 1.897 177.715 175.800 0.029 0.000 1.154 95 F CA -0.080 57.935 58.000 0.024 0.000 1.457 95 F CB -1.052 37.959 39.000 0.018 0.000 1.106 95 F HN 0.024 nan 8.300 nan 0.000 0.585 96 A N 0.917 123.822 122.820 0.141 0.000 2.511 96 A HA 0.555 4.875 4.320 0.000 0.000 0.242 96 A C 0.473 178.113 177.584 0.093 0.000 1.069 96 A CA 0.132 52.238 52.037 0.115 0.000 0.763 96 A CB -0.266 18.790 19.000 0.093 0.000 1.001 96 A HN 0.284 nan 8.150 nan 0.000 0.498 97 A N 1.980 124.850 122.820 0.082 0.000 2.299 97 A HA 0.648 4.968 4.320 0.000 0.000 0.332 97 A C 1.464 179.078 177.584 0.050 0.000 1.131 97 A CA 0.149 52.224 52.037 0.064 0.000 0.844 97 A CB -0.049 18.986 19.000 0.059 0.000 1.251 97 A HN 1.569 nan 8.150 nan 0.000 0.486 98 T N 0.227 114.805 114.554 0.039 0.000 2.567 98 T HA -0.346 4.004 4.350 0.000 0.000 0.261 98 T C 1.212 175.926 174.700 0.023 0.000 1.123 98 T CA 2.274 64.391 62.100 0.028 0.000 1.166 98 T CB -1.129 67.751 68.868 0.020 0.000 0.860 98 T HN 0.805 nan 8.240 nan 0.000 0.436 99 D N 1.931 122.344 120.400 0.021 0.000 2.190 99 D HA -0.185 4.455 4.640 0.000 0.000 0.200 99 D C 1.585 177.897 176.300 0.020 0.000 0.992 99 D CA 1.536 55.546 54.000 0.016 0.000 0.854 99 D CB -0.534 40.275 40.800 0.015 0.000 0.936 99 D HN 0.406 nan 8.370 nan 0.000 0.462 100 D N 0.911 121.330 120.400 0.031 0.000 2.084 100 D HA -0.093 4.547 4.640 0.000 0.000 0.196 100 D C 2.410 178.731 176.300 0.034 0.000 0.985 100 D CA 0.496 54.517 54.000 0.036 0.000 0.826 100 D CB -0.412 40.420 40.800 0.053 0.000 0.978 100 D HN 0.112 nan 8.370 nan 0.000 0.456 101 V N 1.596 121.533 119.914 0.039 0.000 2.332 101 V HA -0.260 3.860 4.120 0.000 0.000 0.248 101 V C 2.778 178.878 176.094 0.009 0.000 1.055 101 V CA 2.460 64.782 62.300 0.036 0.000 1.038 101 V CB -0.774 31.077 31.823 0.046 0.000 0.651 101 V HN 0.413 nan 8.190 nan 0.000 0.450 102 T N -2.883 111.673 114.554 0.003 0.000 2.833 102 T HA -0.144 4.206 4.350 0.000 0.000 0.269 102 T C 1.755 176.449 174.700 -0.010 0.000 1.054 102 T CA 1.645 63.738 62.100 -0.012 0.000 1.135 102 T CB -0.423 68.438 68.868 -0.011 0.000 0.869 102 T HN 0.254 nan 8.240 nan 0.000 0.466 103 V N 1.752 121.666 119.914 -0.000 0.000 2.244 103 V HA -0.074 4.046 4.120 0.000 0.000 0.244 103 V C 2.711 178.804 176.094 -0.001 0.000 1.042 103 V CA 1.668 63.968 62.300 -0.001 0.000 1.006 103 V CB -0.696 31.130 31.823 0.005 0.000 0.641 103 V HN 0.485 nan 8.190 nan 0.000 0.446 104 I N 0.294 120.868 120.570 0.007 0.000 2.113 104 I HA -0.369 3.801 4.170 0.000 0.000 0.242 104 I C 2.770 178.882 176.117 -0.007 0.000 1.057 104 I CA 2.124 63.429 61.300 0.010 0.000 1.314 104 I CB -0.675 37.340 38.000 0.025 0.000 1.022 104 I HN 0.408 nan 8.210 nan 0.000 0.408 105 S N 0.811 116.497 115.700 -0.024 0.000 2.369 105 S HA -0.282 4.188 4.470 0.000 0.000 0.225 105 S C 2.047 176.627 174.600 -0.033 0.000 1.043 105 S CA 1.977 60.147 58.200 -0.050 0.000 1.074 105 S CB -0.203 62.960 63.200 -0.061 0.000 0.962 105 S HN 0.352 nan 8.310 nan 0.000 0.433 106 K N 0.550 120.935 120.400 -0.024 0.000 2.057 106 K HA -0.039 4.281 4.320 0.000 0.000 0.207 106 K C 2.505 179.100 176.600 -0.009 0.000 1.049 106 K CA 1.550 57.827 56.287 -0.017 0.000 0.931 106 K CB -0.351 32.140 32.500 -0.015 0.000 0.714 106 K HN 0.372 nan 8.250 nan 0.000 0.440 107 S N 1.764 117.459 115.700 -0.008 0.000 2.365 107 S HA -0.167 4.303 4.470 0.000 0.000 0.225 107 S C 1.983 176.583 174.600 -0.001 0.000 1.039 107 S CA 1.234 59.427 58.200 -0.011 0.000 1.033 107 S CB -0.399 62.795 63.200 -0.009 0.000 0.887 107 S HN 0.190 nan 8.310 nan 0.000 0.447 108 L N 1.263 122.500 121.223 0.025 0.000 1.990 108 L HA -0.220 4.120 4.340 0.000 0.000 0.213 108 L C 2.897 179.842 176.870 0.126 0.000 1.072 108 L CA 1.408 56.303 54.840 0.091 0.000 0.755 108 L CB -0.828 41.283 42.059 0.087 0.000 0.889 108 L HN 0.371 nan 8.230 nan 0.000 0.432 109 A N 0.114 122.973 122.820 0.065 0.000 1.917 109 A HA -0.191 4.129 4.320 0.000 0.000 0.219 109 A C 2.365 179.983 177.584 0.057 0.000 1.182 109 A CA 1.998 54.072 52.037 0.062 0.000 0.633 109 A CB -1.332 17.675 19.000 0.012 0.000 0.819 109 A HN 0.499 nan 8.150 nan 0.000 0.448 110 G N -0.336 108.474 108.800 0.016 0.000 2.414 110 G HA2 -0.120 3.840 3.960 0.000 0.000 0.215 110 G HA3 -0.120 3.840 3.960 0.000 0.000 0.215 110 G C 1.471 176.343 174.900 -0.047 0.000 1.188 110 G CA 1.107 46.200 45.100 -0.012 0.000 0.783 110 G HN 0.483 nan 8.290 nan 0.000 0.537 111 L N -0.139 121.021 121.223 -0.104 0.000 1.997 111 L HA -0.059 4.281 4.340 0.000 0.000 0.216 111 L C 2.220 178.855 176.870 -0.392 0.000 1.074 111 L CA 1.827 56.490 54.840 -0.296 0.000 0.763 111 L CB -0.590 41.205 42.059 -0.439 0.000 0.890 111 L HN 0.219 nan 8.230 nan 0.000 0.434 112 F N -0.549 119.404 119.950 0.004 0.000 2.765 112 F HA 0.189 4.716 4.527 0.000 0.000 0.302 112 F C 1.261 177.068 175.800 0.011 0.000 1.111 112 F CA -0.242 57.767 58.000 0.014 0.000 1.359 112 F CB -0.583 38.424 39.000 0.012 0.000 1.097 112 F HN -0.006 nan 8.300 nan 0.000 0.577 113 K N 1.458 121.928 120.400 0.117 0.000 2.469 113 K HA 0.115 4.435 4.320 0.000 0.000 0.274 113 K C -0.149 176.491 176.600 0.067 0.000 0.983 113 K CA -0.184 56.149 56.287 0.077 0.000 0.974 113 K CB 0.671 33.192 32.500 0.035 0.000 0.913 113 K HN -0.106 nan 8.250 nan 0.000 0.493 114 V N 3.457 123.406 119.914 0.057 0.000 2.585 114 V HA 0.231 4.351 4.120 0.000 0.000 0.296 114 V C 1.435 177.547 176.094 0.030 0.000 1.035 114 V CA 0.874 63.202 62.300 0.047 0.000 1.084 114 V CB 0.344 32.189 31.823 0.037 0.000 0.953 114 V HN 1.150 nan 8.190 nan 0.000 0.483 115 G N 3.673 112.489 108.800 0.026 0.000 2.213 115 G HA2 -0.206 3.754 3.960 0.000 0.000 0.226 115 G HA3 -0.206 3.754 3.960 0.000 0.000 0.226 115 G C 0.145 175.050 174.900 0.009 0.000 0.992 115 G CA -0.098 45.010 45.100 0.014 0.000 0.632 115 G HN 0.614 nan 8.290 nan 0.000 0.511 116 N N 1.408 120.116 118.700 0.013 0.000 2.508 116 N HA 0.472 5.212 4.740 0.000 0.000 0.285 116 N C -0.624 174.896 175.510 0.016 0.000 1.144 116 N CA -1.477 51.575 53.050 0.003 0.000 0.978 116 N CB 1.771 40.251 38.487 -0.013 0.000 1.180 116 N HN 0.054 nan 8.380 nan 0.000 0.484 117 P HA -0.238 nan 4.420 nan 0.000 0.218 117 P C 1.327 178.715 177.300 0.145 0.000 1.165 117 P CA 1.358 64.497 63.100 0.066 0.000 0.922 117 P CB 0.285 32.023 31.700 0.064 0.000 0.794 118 I N 0.541 121.188 120.570 0.130 0.000 2.118 118 I HA -0.238 3.932 4.170 0.000 0.000 0.241 118 I C 2.814 179.022 176.117 0.150 0.000 1.070 118 I CA 1.563 62.977 61.300 0.190 0.000 1.327 118 I CB -1.776 36.200 38.000 -0.040 0.000 1.034 118 I HN -0.036 nan 8.210 nan 0.000 0.405 119 A N -0.348 122.533 122.820 0.102 0.000 1.865 119 A HA -0.307 4.013 4.320 0.000 0.000 0.217 119 A C 2.387 180.013 177.584 0.069 0.000 1.191 119 A CA 2.116 54.220 52.037 0.111 0.000 0.623 119 A CB -0.924 18.134 19.000 0.096 0.000 0.826 119 A HN 0.539 nan 8.150 nan 0.000 0.444 120 E N -0.149 120.077 120.200 0.043 0.000 2.049 120 E HA -0.192 4.158 4.350 0.000 0.000 0.198 120 E C 2.145 178.735 176.600 -0.017 0.000 1.007 120 E CA 1.504 57.910 56.400 0.011 0.000 0.809 120 E CB -0.360 29.338 29.700 -0.004 0.000 0.749 120 E HN 0.518 nan 8.360 nan 0.000 0.450 121 A N 1.132 123.923 122.820 -0.047 0.000 1.873 121 A HA -0.225 4.095 4.320 0.000 0.000 0.218 121 A C 2.265 179.783 177.584 -0.109 0.000 1.193 121 A CA 1.829 53.761 52.037 -0.174 0.000 0.629 121 A CB -0.872 17.855 19.000 -0.454 0.000 0.826 121 A HN 0.416 nan 8.150 nan 0.000 0.447 122 I N 0.646 121.202 120.570 -0.022 0.000 2.091 122 I HA -0.310 3.860 4.170 0.000 0.000 0.239 122 I C 2.773 178.894 176.117 0.006 0.000 1.061 122 I CA 1.992 63.302 61.300 0.017 0.000 1.317 122 I CB -0.325 37.726 38.000 0.085 0.000 1.031 122 I HN 0.515 nan 8.210 nan 0.000 0.401 123 S N -0.335 115.374 115.700 0.015 0.000 2.507 123 S HA -0.066 4.404 4.470 0.000 0.000 0.235 123 S C 1.569 176.169 174.600 -0.000 0.000 0.988 123 S CA 0.821 59.028 58.200 0.012 0.000 0.944 123 S CB -0.433 62.781 63.200 0.022 0.000 0.762 123 S HN 0.539 nan 8.310 nan 0.000 0.526 124 S N 0.033 115.725 115.700 -0.013 0.000 2.554 124 S HA 0.299 4.769 4.470 0.000 0.000 0.226 124 S C 0.458 175.047 174.600 -0.018 0.000 0.980 124 S CA -0.341 57.853 58.200 -0.010 0.000 0.939 124 S CB -0.377 62.820 63.200 -0.005 0.000 0.832 124 S HN 0.450 nan 8.310 nan 0.000 0.486 125 Q N 0.328 120.112 119.800 -0.028 0.000 2.468 125 Q HA -0.159 4.181 4.340 0.000 0.000 0.256 125 Q C -0.392 175.580 176.000 -0.048 0.000 0.984 125 Q CA 0.794 56.577 55.803 -0.033 0.000 1.110 125 Q CB -2.021 26.702 28.738 -0.025 0.000 1.527 125 Q HN 0.636 nan 8.270 nan 0.000 0.535 126 S N -1.475 114.184 115.700 -0.067 0.000 2.730 126 S HA 0.762 5.232 4.470 0.000 0.000 0.284 126 S C 0.574 175.057 174.600 -0.196 0.000 1.153 126 S CA -0.364 57.797 58.200 -0.066 0.000 0.995 126 S CB 1.697 64.912 63.200 0.026 0.000 1.058 126 S HN 0.438 nan 8.310 nan 0.000 0.552 127 G N -0.245 108.468 108.800 -0.145 0.000 2.857 127 G HA2 0.683 4.643 3.960 0.000 0.000 0.217 127 G HA3 0.683 4.643 3.960 0.000 0.000 0.217 127 G C -1.459 173.166 174.900 -0.459 0.000 1.357 127 G CA -0.630 44.286 45.100 -0.307 0.000 1.033 127 G HN 0.470 nan 8.290 nan 0.000 0.571 128 F N 0.135 120.191 119.950 0.176 0.000 2.469 128 F HA 0.663 5.190 4.527 0.000 0.000 0.332 128 F C -0.425 175.496 175.800 0.202 0.000 1.103 128 F CA -0.534 57.519 58.000 0.087 0.000 0.979 128 F CB 1.972 40.980 39.000 0.015 0.000 1.137 128 F HN 0.583 nan 8.300 nan 0.000 0.463 129 Y N 0.099 120.487 120.300 0.145 0.000 2.687 129 Y HA 0.773 5.323 4.550 0.000 0.000 0.338 129 Y C -1.150 174.787 175.900 0.061 0.000 1.189 129 Y CA -2.145 56.005 58.100 0.082 0.000 1.097 129 Y CB 0.142 38.626 38.460 0.040 0.000 1.342 129 Y HN 0.767 nan 8.280 nan 0.000 0.461 130 A N 0.000 122.878 122.820 0.097 0.000 2.254 130 A HA 0.000 4.320 4.320 0.000 0.000 0.244 130 A CA 0.000 52.048 52.037 0.018 0.000 0.836 130 A CB 0.000 19.024 19.000 0.041 0.000 0.831 130 A HN 0.000 nan 8.150 nan 0.000 0.486