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 3n3b_1_C DATA FIRST_RESID 3 DATA SEQUENCE QLVYFSSSSE NTQRFIERLG LPAVRIPLNE RERIQVDEPY ILIVPSYGGG DATA SEQUENCE GTAGAVPRQV IRFLNDEHNR ALLRGVIASG NRNFGEAYGR AGDVIARKCG DATA SEQUENCE VPWLYRFELM GTQSDIENVR KGVTEFWQR 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 3 Q HA 0.000 nan 4.340 nan 0.000 0.214 3 Q C 0.000 176.159 176.000 0.264 0.000 1.003 3 Q CA 0.000 55.842 55.803 0.064 0.000 1.022 3 Q CB 0.000 28.760 28.738 0.037 0.000 1.108 4 L N 1.204 122.569 121.223 0.236 0.000 2.381 4 L HA 0.786 5.128 4.340 0.003 0.000 0.268 4 L C -0.490 176.522 176.870 0.237 0.000 0.997 4 L CA -1.055 53.958 54.840 0.289 0.000 0.818 4 L CB 2.289 44.493 42.059 0.241 0.000 1.310 4 L HN 0.281 nan 8.230 nan 0.000 0.416 5 V N 2.472 122.518 119.914 0.220 0.000 2.495 5 V HA 0.540 4.661 4.120 0.003 0.000 0.298 5 V C -1.062 175.127 176.094 0.159 0.000 1.031 5 V CA -0.662 61.653 62.300 0.026 0.000 0.871 5 V CB 1.556 33.154 31.823 -0.376 0.000 0.988 5 V HN 0.669 nan 8.190 nan 0.000 0.432 6 Y N 3.251 123.527 120.300 -0.039 0.000 2.588 6 Y HA 0.834 5.387 4.550 0.004 0.000 0.343 6 Y C -1.625 174.311 175.900 0.060 0.000 1.065 6 Y CA -1.613 56.517 58.100 0.050 0.000 1.038 6 Y CB 1.815 40.345 38.460 0.117 0.000 1.297 6 Y HN 0.513 nan 8.280 nan 0.000 0.467 7 F N 1.825 121.772 119.950 -0.005 0.000 2.508 7 F HA 0.778 5.306 4.527 0.002 0.000 0.325 7 F C -0.811 175.062 175.800 0.121 0.000 1.090 7 F CA -0.519 57.435 58.000 -0.076 0.000 0.945 7 F CB 2.117 41.075 39.000 -0.069 0.000 1.156 7 F HN 0.674 nan 8.300 nan 0.000 0.463 8 S N 3.004 118.194 115.700 -0.850 0.000 2.572 8 S HA 0.580 5.052 4.470 0.003 0.000 0.274 8 S C -0.924 173.191 174.600 -0.808 0.000 1.150 8 S CA -0.568 57.336 58.200 -0.493 0.000 0.944 8 S CB 1.248 64.429 63.200 -0.031 0.000 1.071 8 S HN 0.762 nan 8.310 nan 0.000 0.479 9 S N 1.872 117.326 115.700 -0.411 0.000 2.625 9 S HA 0.166 4.638 4.470 0.003 0.000 0.262 9 S C 1.682 176.205 174.600 -0.129 0.000 1.223 9 S CA -0.037 58.014 58.200 -0.249 0.000 0.993 9 S CB 0.508 63.684 63.200 -0.041 0.000 1.051 9 S HN 0.958 nan 8.310 nan 0.000 0.562 10 S N 0.725 116.387 115.700 -0.063 0.000 2.474 10 S HA -0.103 4.369 4.470 0.003 0.000 0.235 10 S C 1.707 176.312 174.600 0.008 0.000 0.997 10 S CA 1.016 59.200 58.200 -0.027 0.000 0.949 10 S CB -0.708 62.484 63.200 -0.013 0.000 0.766 10 S HN 0.680 nan 8.310 nan 0.000 0.517 11 S N 1.325 117.046 115.700 0.035 0.000 2.436 11 S HA 0.054 4.526 4.470 0.003 0.000 0.228 11 S C 0.593 175.228 174.600 0.058 0.000 1.014 11 S CA 0.521 58.757 58.200 0.060 0.000 0.950 11 S CB -0.713 62.545 63.200 0.097 0.000 0.784 11 S HN 0.616 nan 8.310 nan 0.000 0.504 12 E N 0.618 120.846 120.200 0.048 0.000 2.476 12 E HA -0.190 4.162 4.350 0.003 0.000 0.251 12 E C 0.092 176.749 176.600 0.095 0.000 1.130 12 E CA 0.401 56.835 56.400 0.057 0.000 0.736 12 E CB -1.631 28.096 29.700 0.044 0.000 1.298 12 E HN 0.483 nan 8.360 nan 0.000 0.400 13 N N -0.347 118.420 118.700 0.112 0.000 2.142 13 N HA -0.085 4.656 4.740 0.003 0.000 0.186 13 N C 1.653 177.286 175.510 0.205 0.000 1.023 13 N CA 1.895 55.031 53.050 0.142 0.000 0.852 13 N CB -0.140 38.419 38.487 0.120 0.000 0.998 13 N HN 0.245 nan 8.380 nan 0.000 0.424 14 T N 0.872 115.549 114.554 0.204 0.000 2.857 14 T HA -0.139 4.213 4.350 0.003 0.000 0.266 14 T C 1.911 176.747 174.700 0.225 0.000 1.048 14 T CA 1.064 63.331 62.100 0.279 0.000 1.139 14 T CB -0.148 68.887 68.868 0.279 0.000 0.874 14 T HN 0.215 nan 8.240 nan 0.000 0.455 15 Q N 1.666 121.579 119.800 0.189 0.000 2.061 15 Q HA -0.079 4.263 4.340 0.003 0.000 0.204 15 Q C 2.275 178.304 176.000 0.049 0.000 0.984 15 Q CA 1.665 57.550 55.803 0.137 0.000 0.846 15 Q CB -0.232 28.602 28.738 0.159 0.000 0.902 15 Q HN 0.404 nan 8.270 nan 0.000 0.421 16 R N -1.012 119.545 120.500 0.094 0.000 2.115 16 R HA -0.093 4.248 4.340 0.003 0.000 0.230 16 R C 2.152 178.494 176.300 0.070 0.000 1.111 16 R CA 1.165 57.308 56.100 0.071 0.000 0.976 16 R CB -0.422 29.932 30.300 0.090 0.000 0.870 16 R HN 0.348 nan 8.270 nan 0.000 0.445 17 F N 1.144 121.085 119.950 -0.015 0.000 2.146 17 F HA -0.159 4.368 4.527 0.001 0.000 0.298 17 F C 1.841 177.549 175.800 -0.154 0.000 1.096 17 F CA 1.272 59.232 58.000 -0.066 0.000 1.275 17 F CB -0.104 38.901 39.000 0.007 0.000 1.008 17 F HN -0.172 nan 8.300 nan 0.000 0.480 18 I N 0.855 121.305 120.570 -0.200 0.000 2.315 18 I HA -0.235 3.936 4.170 0.003 0.000 0.248 18 I C 2.257 178.189 176.117 -0.308 0.000 1.117 18 I CA 1.444 62.513 61.300 -0.385 0.000 1.404 18 I CB -0.645 36.945 38.000 -0.682 0.000 1.071 18 I HN 0.197 nan 8.210 nan 0.000 0.419 19 E N 0.000 120.077 120.200 -0.205 0.000 2.110 19 E HA -0.206 4.146 4.350 0.003 0.000 0.193 19 E C 2.270 178.776 176.600 -0.157 0.000 0.988 19 E CA 0.955 57.274 56.400 -0.135 0.000 0.804 19 E CB -0.100 29.558 29.700 -0.070 0.000 0.745 19 E HN 0.455 nan 8.360 nan 0.000 0.458 20 R N 0.271 120.649 120.500 -0.203 0.000 2.193 20 R HA 0.057 4.399 4.340 0.003 0.000 0.213 20 R C 2.357 178.482 176.300 -0.291 0.000 1.055 20 R CA 0.204 56.178 56.100 -0.209 0.000 0.995 20 R CB -0.029 30.160 30.300 -0.185 0.000 0.893 20 R HN 0.154 nan 8.270 nan 0.000 0.459 21 L N -0.297 120.670 121.223 -0.427 0.000 2.056 21 L HA -0.058 4.284 4.340 0.003 0.000 0.207 21 L C 1.225 177.947 176.870 -0.245 0.000 1.078 21 L CA 1.556 56.132 54.840 -0.441 0.000 0.749 21 L CB -0.195 41.519 42.059 -0.576 0.000 0.901 21 L HN 0.549 nan 8.230 nan 0.000 0.433 22 G N -0.440 108.246 108.800 -0.191 0.000 2.157 22 G HA2 -0.265 3.697 3.960 0.003 0.000 0.248 22 G HA3 -0.265 3.697 3.960 0.003 0.000 0.248 22 G C 0.100 174.949 174.900 -0.084 0.000 0.979 22 G CA 0.154 45.184 45.100 -0.117 0.000 0.650 22 G HN 0.264 nan 8.290 nan 0.000 0.529 23 L N 1.048 122.216 121.223 -0.091 0.000 2.309 23 L HA 0.495 4.837 4.340 0.003 0.000 0.282 23 L C -1.799 175.059 176.870 -0.020 0.000 1.036 23 L CA -2.242 52.574 54.840 -0.040 0.000 0.806 23 L CB 1.270 43.319 42.059 -0.018 0.000 1.220 23 L HN -0.137 nan 8.230 nan 0.000 0.429 24 P HA 0.204 nan 4.420 nan 0.000 0.263 24 P C -1.059 176.278 177.300 0.062 0.000 1.195 24 P CA 0.061 63.176 63.100 0.026 0.000 0.762 24 P CB 0.756 32.468 31.700 0.020 0.000 0.799 25 A N 2.842 125.721 122.820 0.098 0.000 2.520 25 A HA 0.567 4.889 4.320 0.003 0.000 0.298 25 A C -1.227 176.492 177.584 0.224 0.000 1.051 25 A CA -0.703 51.446 52.037 0.187 0.000 0.690 25 A CB 1.692 20.825 19.000 0.221 0.000 1.281 25 A HN 0.412 nan 8.150 nan 0.000 0.402 26 V N 2.413 122.420 119.914 0.155 0.000 2.427 26 V HA 0.618 4.740 4.120 0.003 0.000 0.286 26 V C 0.242 176.235 176.094 -0.168 0.000 1.034 26 V CA -0.703 61.612 62.300 0.025 0.000 0.893 26 V CB 1.347 33.163 31.823 -0.012 0.000 0.982 26 V HN 0.931 nan 8.190 nan 0.000 0.452 27 R N 5.660 125.960 120.500 -0.332 0.000 2.312 27 R HA 0.500 4.841 4.340 0.003 0.000 0.311 27 R C -0.517 175.543 176.300 -0.400 0.000 1.004 27 R CA -0.660 55.010 56.100 -0.717 0.000 0.902 27 R CB 0.919 30.801 30.300 -0.697 0.000 1.073 27 R HN 0.776 nan 8.270 nan 0.000 0.457 28 I N 7.341 127.676 120.570 -0.392 0.000 2.581 28 I HA 0.081 4.252 4.170 0.003 0.000 0.285 28 I C -1.794 174.300 176.117 -0.038 0.000 1.129 28 I CA -1.723 59.463 61.300 -0.190 0.000 1.397 28 I CB 0.825 38.717 38.000 -0.180 0.000 1.399 28 I HN 0.416 nan 8.210 nan 0.000 0.537 29 P HA -0.066 nan 4.420 nan 0.000 0.264 29 P C 0.706 178.056 177.300 0.083 0.000 1.183 29 P CA 0.140 63.242 63.100 0.003 0.000 0.763 29 P CB 0.674 32.382 31.700 0.014 0.000 0.807 30 L N 2.765 124.003 121.223 0.025 0.000 2.141 30 L HA -0.074 4.268 4.340 0.003 0.000 0.209 30 L C 1.095 178.015 176.870 0.084 0.000 1.094 30 L CA 0.928 55.806 54.840 0.062 0.000 0.763 30 L CB -0.199 41.829 42.059 -0.052 0.000 0.908 30 L HN 0.408 nan 8.230 nan 0.000 0.437 31 N N 0.950 119.674 118.700 0.040 0.000 2.452 31 N HA -0.091 4.651 4.740 0.003 0.000 0.266 31 N C 0.664 176.194 175.510 0.035 0.000 1.209 31 N CA 0.440 53.507 53.050 0.029 0.000 0.929 31 N CB 1.121 39.615 38.487 0.013 0.000 1.063 31 N HN 0.292 nan 8.380 nan 0.000 0.472 32 E N 2.649 122.863 120.200 0.025 0.000 2.268 32 E HA -0.099 4.253 4.350 0.003 0.000 0.195 32 E C 1.200 177.805 176.600 0.008 0.000 0.995 32 E CA 0.571 56.978 56.400 0.012 0.000 0.836 32 E CB 0.330 30.029 29.700 -0.003 0.000 0.763 32 E HN 0.447 nan 8.360 nan 0.000 0.491 33 R N 1.074 121.578 120.500 0.007 0.000 2.189 33 R HA 0.037 4.379 4.340 0.003 0.000 0.218 33 R C 0.267 176.572 176.300 0.007 0.000 1.074 33 R CA 0.507 56.609 56.100 0.004 0.000 0.991 33 R CB 0.073 30.374 30.300 0.002 0.000 0.883 33 R HN 0.278 nan 8.270 nan 0.000 0.457 34 E N 1.457 121.665 120.200 0.013 0.000 2.283 34 E HA 0.119 4.471 4.350 0.003 0.000 0.278 34 E C -0.316 176.300 176.600 0.027 0.000 1.027 34 E CA -0.264 56.145 56.400 0.015 0.000 0.843 34 E CB 1.012 30.720 29.700 0.013 0.000 1.062 34 E HN 0.144 nan 8.360 nan 0.000 0.401 35 R N 2.337 122.851 120.500 0.023 0.000 2.670 35 R HA 0.709 5.051 4.340 0.003 0.000 0.289 35 R C -1.022 175.302 176.300 0.039 0.000 0.965 35 R CA -0.913 55.209 56.100 0.037 0.000 0.899 35 R CB 1.277 31.584 30.300 0.011 0.000 1.173 35 R HN 0.364 nan 8.270 nan 0.000 0.456 36 I N 0.653 121.275 120.570 0.087 0.000 2.730 36 I HA 0.272 4.443 4.170 0.003 0.000 0.298 36 I C -1.138 175.027 176.117 0.080 0.000 1.089 36 I CA -0.654 60.700 61.300 0.088 0.000 1.041 36 I CB 2.640 40.707 38.000 0.111 0.000 1.235 36 I HN 0.641 nan 8.210 nan 0.000 0.423 37 Q N 4.617 124.425 119.800 0.014 0.000 2.356 37 Q HA 0.684 5.026 4.340 0.003 0.000 0.270 37 Q C -1.542 174.474 176.000 0.025 0.000 1.058 37 Q CA -0.907 54.861 55.803 -0.059 0.000 0.802 37 Q CB 2.797 31.383 28.738 -0.253 0.000 1.303 37 Q HN 0.460 nan 8.270 nan 0.000 0.444 38 V N 1.333 121.308 119.914 0.101 0.000 2.850 38 V HA 0.276 4.397 4.120 0.003 0.000 0.315 38 V C -0.158 176.082 176.094 0.243 0.000 1.064 38 V CA -0.452 61.937 62.300 0.148 0.000 0.979 38 V CB 1.827 33.728 31.823 0.129 0.000 1.039 38 V HN 0.819 nan 8.190 nan 0.000 0.452 39 D N -0.041 120.479 120.400 0.199 0.000 2.470 39 D HA 0.146 4.788 4.640 0.003 0.000 0.238 39 D C 0.517 176.908 176.300 0.152 0.000 1.054 39 D CA 0.306 54.429 54.000 0.204 0.000 0.896 39 D CB 0.726 41.609 40.800 0.138 0.000 1.118 39 D HN 0.632 nan 8.370 nan 0.000 0.497 40 E N 1.422 121.706 120.200 0.139 0.000 2.319 40 E HA 0.292 4.644 4.350 0.003 0.000 0.268 40 E C -2.413 174.303 176.600 0.193 0.000 1.050 40 E CA -1.862 54.597 56.400 0.098 0.000 0.878 40 E CB 1.138 30.851 29.700 0.022 0.000 1.066 40 E HN -0.118 nan 8.360 nan 0.000 0.406 41 P HA -0.019 nan 4.420 nan 0.000 0.268 41 P C -1.356 176.115 177.300 0.285 0.000 1.205 41 P CA 0.552 63.763 63.100 0.184 0.000 0.771 41 P CB 0.126 31.926 31.700 0.166 0.000 0.858 42 Y N 0.280 120.838 120.300 0.431 0.000 2.615 42 Y HA 0.737 5.289 4.550 0.002 0.000 0.341 42 Y C -1.115 175.101 175.900 0.527 0.000 1.089 42 Y CA -1.635 56.749 58.100 0.472 0.000 1.049 42 Y CB 0.897 39.538 38.460 0.302 0.000 1.296 42 Y HN 0.094 nan 8.280 nan 0.000 0.470 43 I N 2.916 123.862 120.570 0.627 0.000 2.412 43 I HA 0.349 4.520 4.170 0.003 0.000 0.296 43 I C -1.081 175.304 176.117 0.447 0.000 0.987 43 I CA -0.933 60.559 61.300 0.320 0.000 1.180 43 I CB 1.756 39.811 38.000 0.093 0.000 1.340 43 I HN 0.557 nan 8.210 nan 0.000 0.455 44 L N 7.841 129.288 121.223 0.373 0.000 2.282 44 L HA 0.554 4.895 4.340 0.003 0.000 0.288 44 L C -0.713 176.316 176.870 0.265 0.000 1.033 44 L CA 0.020 55.073 54.840 0.356 0.000 0.807 44 L CB 0.929 43.216 42.059 0.380 0.000 1.209 44 L HN 0.388 nan 8.230 nan 0.000 0.423 45 I N 6.104 126.843 120.570 0.282 0.000 2.354 45 I HA 0.451 4.623 4.170 0.003 0.000 0.286 45 I C -0.930 175.351 176.117 0.273 0.000 1.007 45 I CA -0.644 60.834 61.300 0.297 0.000 1.167 45 I CB 1.494 39.713 38.000 0.365 0.000 1.320 45 I HN 0.256 nan 8.210 nan 0.000 0.458 46 V N 7.500 127.532 119.914 0.197 0.000 2.656 46 V HA 0.510 4.631 4.120 0.003 0.000 0.307 46 V C -2.358 173.793 176.094 0.096 0.000 1.051 46 V CA -1.855 60.547 62.300 0.171 0.000 0.893 46 V CB 1.926 33.808 31.823 0.099 0.000 0.999 46 V HN 0.513 nan 8.190 nan 0.000 0.426 47 P HA 0.340 nan 4.420 nan 0.000 0.281 47 P C -0.535 176.780 177.300 0.026 0.000 1.249 47 P CA -0.300 62.828 63.100 0.046 0.000 0.810 47 P CB 1.188 32.995 31.700 0.177 0.000 1.008 48 S N 1.380 116.975 115.700 -0.174 0.000 2.525 48 S HA 0.359 4.831 4.470 0.003 0.000 0.278 48 S C -0.492 173.870 174.600 -0.396 0.000 1.234 48 S CA -0.038 58.042 58.200 -0.200 0.000 1.058 48 S CB 0.080 63.143 63.200 -0.228 0.000 0.983 48 S HN 0.394 nan 8.310 nan 0.000 0.495 49 Y N 0.665 120.881 120.300 -0.140 0.000 2.658 49 Y HA 0.317 4.869 4.550 0.003 0.000 0.273 49 Y C 1.024 176.839 175.900 -0.142 0.000 0.992 49 Y CA -0.659 57.358 58.100 -0.138 0.000 1.105 49 Y CB 0.456 38.877 38.460 -0.066 0.000 1.188 49 Y HN 0.823 nan 8.280 nan 0.000 0.616 50 G N 0.376 109.113 108.800 -0.106 0.000 2.378 50 G HA2 0.429 4.390 3.960 0.003 0.000 0.255 50 G HA3 0.429 4.390 3.960 0.003 0.000 0.255 50 G C 0.438 175.293 174.900 -0.075 0.000 1.270 50 G CA 0.426 45.474 45.100 -0.085 0.000 0.876 50 G HN 0.703 nan 8.290 nan 0.000 0.521 51 G N 0.492 109.278 108.800 -0.023 0.000 3.153 51 G HA2 0.404 4.366 3.960 0.003 0.000 0.686 51 G HA3 0.404 4.366 3.960 0.003 0.000 0.686 51 G C 1.012 175.926 174.900 0.024 0.000 0.995 51 G CA 0.498 45.599 45.100 0.001 0.000 0.783 51 G HN 2.563 nan 8.290 nan 0.000 0.551 52 G N 0.507 109.325 108.800 0.030 0.000 2.729 52 G HA2 0.025 3.987 3.960 0.003 0.000 0.216 52 G HA3 0.025 3.987 3.960 0.003 0.000 0.216 52 G C 2.108 177.026 174.900 0.031 0.000 1.252 52 G CA 1.239 46.362 45.100 0.040 0.000 0.751 52 G HN 2.398 nan 8.290 nan 0.000 0.527 53 G N -0.421 108.401 108.800 0.035 0.000 2.699 53 G HA2 0.293 4.255 3.960 0.003 0.000 0.214 53 G HA3 0.293 4.255 3.960 0.003 0.000 0.214 53 G C 1.191 176.086 174.900 -0.009 0.000 1.350 53 G CA 2.523 47.627 45.100 0.007 0.000 0.873 53 G HN 1.217 nan 8.290 nan 0.000 0.570 54 T N -0.050 114.496 114.554 -0.013 0.000 3.200 54 T HA 0.544 4.895 4.350 0.003 0.000 0.284 54 T C 1.257 175.947 174.700 -0.016 0.000 1.009 54 T CA 0.847 62.934 62.100 -0.021 0.000 0.907 54 T CB 0.722 69.569 68.868 -0.035 0.000 1.120 54 T HN 1.374 nan 8.240 nan 0.000 0.534 55 A N 0.492 123.307 122.820 -0.009 0.000 4.284 55 A HA -0.107 4.215 4.320 0.003 0.000 0.264 55 A C 1.088 178.660 177.584 -0.020 0.000 0.856 55 A CA 1.233 53.263 52.037 -0.011 0.000 1.165 55 A CB -2.042 16.952 19.000 -0.010 0.000 1.059 55 A HN 0.916 nan 8.150 nan 0.000 0.803 56 G N -2.995 105.790 108.800 -0.025 0.000 2.437 56 G HA2 0.688 4.649 3.960 0.003 0.000 0.319 56 G HA3 0.688 4.649 3.960 0.003 0.000 0.319 56 G C 0.947 175.826 174.900 -0.036 0.000 1.158 56 G CA 0.434 45.512 45.100 -0.037 0.000 0.899 56 G HN 1.444 nan 8.290 nan 0.000 0.502 57 A N 0.219 123.005 122.820 -0.056 0.000 1.970 57 A HA 0.250 4.571 4.320 0.003 0.000 0.216 57 A C 1.132 178.695 177.584 -0.035 0.000 1.170 57 A CA 0.681 52.680 52.037 -0.063 0.000 0.645 57 A CB -0.241 18.693 19.000 -0.110 0.000 0.816 57 A HN 0.576 nan 8.150 nan 0.000 0.447 58 V N 2.072 121.952 119.914 -0.057 0.000 2.488 58 V HA 0.214 4.335 4.120 0.003 0.000 0.277 58 V C -2.327 173.711 176.094 -0.093 0.000 1.046 58 V CA -1.558 60.701 62.300 -0.068 0.000 0.986 58 V CB 0.574 32.351 31.823 -0.078 0.000 0.989 58 V HN 0.214 nan 8.190 nan 0.000 0.475 59 P HA 0.155 nan 4.420 nan 0.000 0.267 59 P C 0.777 177.882 177.300 -0.324 0.000 1.200 59 P CA -0.169 62.748 63.100 -0.306 0.000 0.772 59 P CB 0.634 31.948 31.700 -0.642 0.000 0.855 60 R N 1.633 121.972 120.500 -0.268 0.000 2.120 60 R HA -0.218 4.124 4.340 0.003 0.000 0.234 60 R C 1.613 177.795 176.300 -0.196 0.000 1.123 60 R CA 1.747 57.737 56.100 -0.182 0.000 0.975 60 R CB -0.068 30.156 30.300 -0.126 0.000 0.866 60 R HN 0.501 nan 8.270 nan 0.000 0.446 61 Q N -0.818 118.788 119.800 -0.323 0.000 2.172 61 Q HA -0.062 4.280 4.340 0.003 0.000 0.200 61 Q C 1.944 177.821 176.000 -0.206 0.000 0.964 61 Q CA 1.142 56.794 55.803 -0.252 0.000 0.855 61 Q CB 0.199 28.778 28.738 -0.265 0.000 0.918 61 Q HN 0.148 nan 8.270 nan 0.000 0.444 62 V N 0.202 119.914 119.914 -0.335 0.000 2.488 62 V HA -0.174 3.947 4.120 0.003 0.000 0.246 62 V C 1.938 178.040 176.094 0.013 0.000 1.046 62 V CA 1.229 63.444 62.300 -0.142 0.000 1.053 62 V CB -0.426 31.277 31.823 -0.199 0.000 0.679 62 V HN 0.331 nan 8.190 nan 0.000 0.458 63 I N -0.150 120.388 120.570 -0.053 0.000 2.179 63 I HA -0.244 3.928 4.170 0.003 0.000 0.242 63 I C 2.766 178.891 176.117 0.014 0.000 1.088 63 I CA 1.661 62.950 61.300 -0.017 0.000 1.357 63 I CB -0.456 37.515 38.000 -0.049 0.000 1.051 63 I HN 0.184 nan 8.210 nan 0.000 0.409 64 R N -0.103 120.402 120.500 0.008 0.000 2.120 64 R HA -0.174 4.168 4.340 0.003 0.000 0.234 64 R C 2.329 178.667 176.300 0.064 0.000 1.123 64 R CA 1.500 57.613 56.100 0.022 0.000 0.975 64 R CB -0.441 29.866 30.300 0.011 0.000 0.866 64 R HN 0.287 nan 8.270 nan 0.000 0.446 65 F N 1.249 121.175 119.950 -0.040 0.000 2.146 65 F HA -0.107 4.422 4.527 0.003 0.000 0.298 65 F C 1.816 177.630 175.800 0.024 0.000 1.096 65 F CA 1.362 59.353 58.000 -0.015 0.000 1.275 65 F CB -0.032 38.952 39.000 -0.026 0.000 1.008 65 F HN -0.120 nan 8.300 nan 0.000 0.480 66 L N -0.064 121.227 121.223 0.114 0.000 2.240 66 L HA -0.128 4.214 4.340 0.003 0.000 0.211 66 L C 1.925 178.784 176.870 -0.017 0.000 1.106 66 L CA 0.482 55.352 54.840 0.049 0.000 0.793 66 L CB -0.745 41.391 42.059 0.129 0.000 0.927 66 L HN 0.094 nan 8.230 nan 0.000 0.446 67 N N -0.081 118.610 118.700 -0.015 0.000 2.364 67 N HA -0.139 4.602 4.740 0.003 0.000 0.183 67 N C 0.499 175.986 175.510 -0.039 0.000 1.022 67 N CA 0.777 53.814 53.050 -0.022 0.000 0.883 67 N CB -0.386 38.091 38.487 -0.016 0.000 0.965 67 N HN 0.220 nan 8.380 nan 0.000 0.438 68 D N 0.788 121.142 120.400 -0.078 0.000 2.358 68 D HA -0.012 4.630 4.640 0.003 0.000 0.258 68 D C 0.935 177.203 176.300 -0.054 0.000 1.223 68 D CA 0.162 54.114 54.000 -0.080 0.000 0.886 68 D CB 0.645 41.358 40.800 -0.144 0.000 1.120 68 D HN 0.119 nan 8.370 nan 0.000 0.482 69 E N 2.494 122.688 120.200 -0.011 0.000 2.204 69 E HA -0.262 4.089 4.350 0.003 0.000 0.195 69 E C 1.200 177.810 176.600 0.018 0.000 0.990 69 E CA 0.784 57.185 56.400 0.001 0.000 0.821 69 E CB 0.081 29.784 29.700 0.005 0.000 0.750 69 E HN 0.686 nan 8.360 nan 0.000 0.477 70 H N 0.066 119.101 119.070 -0.058 0.000 2.321 70 H HA -0.044 4.514 4.556 0.003 0.000 0.300 70 H C 1.718 177.022 175.328 -0.040 0.000 1.087 70 H CA 2.376 58.398 56.048 -0.044 0.000 1.319 70 H CB 0.104 29.835 29.762 -0.052 0.000 1.379 70 H HN 0.170 nan 8.280 nan 0.000 0.501 71 N N -0.304 118.432 118.700 0.060 0.000 2.171 71 N HA -0.117 4.625 4.740 0.003 0.000 0.184 71 N C 1.982 177.558 175.510 0.111 0.000 1.021 71 N CA 0.557 53.588 53.050 -0.032 0.000 0.854 71 N CB -0.028 38.026 38.487 -0.722 0.000 0.994 71 N HN 0.225 nan 8.380 nan 0.000 0.426 72 R N 1.173 121.688 120.500 0.026 0.000 2.096 72 R HA -0.052 4.290 4.340 0.003 0.000 0.235 72 R C 1.910 178.232 176.300 0.036 0.000 1.127 72 R CA 1.338 57.473 56.100 0.059 0.000 0.968 72 R CB -0.193 30.120 30.300 0.021 0.000 0.861 72 R HN 0.203 nan 8.270 nan 0.000 0.440 73 A N 0.434 123.259 122.820 0.008 0.000 2.121 73 A HA -0.046 4.275 4.320 0.003 0.000 0.218 73 A C 1.906 179.482 177.584 -0.014 0.000 1.154 73 A CA 0.838 52.865 52.037 -0.016 0.000 0.679 73 A CB -0.119 18.852 19.000 -0.049 0.000 0.795 73 A HN 0.332 nan 8.150 nan 0.000 0.458 74 L N -0.785 120.448 121.223 0.018 0.000 2.585 74 L HA 0.217 4.558 4.340 0.003 0.000 0.226 74 L C 0.442 177.139 176.870 -0.288 0.000 1.113 74 L CA -0.452 54.396 54.840 0.014 0.000 0.876 74 L CB 0.004 42.194 42.059 0.218 0.000 1.072 74 L HN 0.335 nan 8.230 nan 0.000 0.468 75 L N 0.249 121.251 121.223 -0.369 0.000 2.462 75 L HA 0.012 4.354 4.340 0.003 0.000 0.272 75 L C 1.048 177.791 176.870 -0.211 0.000 1.166 75 L CA 0.796 55.298 54.840 -0.563 0.000 0.880 75 L CB 0.603 42.565 42.059 -0.162 0.000 1.142 75 L HN 0.027 nan 8.230 nan 0.000 0.473 76 R N 2.513 122.927 120.500 -0.143 0.000 2.342 76 R HA 0.510 4.852 4.340 0.003 0.000 0.204 76 R C 0.007 176.359 176.300 0.086 0.000 0.882 76 R CA 0.405 56.561 56.100 0.092 0.000 1.041 76 R CB 0.878 31.367 30.300 0.315 0.000 1.188 76 R HN 0.854 nan 8.270 nan 0.000 0.598 77 G N -1.141 107.620 108.800 -0.066 0.000 2.601 77 G HA2 0.452 4.414 3.960 0.003 0.000 0.291 77 G HA3 0.452 4.414 3.960 0.003 0.000 0.291 77 G C -2.083 172.796 174.900 -0.034 0.000 1.456 77 G CA -0.336 44.678 45.100 -0.144 0.000 0.804 77 G HN -0.003 nan 8.290 nan 0.000 0.499 78 V N 0.682 120.621 119.914 0.042 0.000 2.709 78 V HA 0.781 4.903 4.120 0.003 0.000 0.308 78 V C -1.031 175.218 176.094 0.260 0.000 1.062 78 V CA -0.896 61.491 62.300 0.145 0.000 0.901 78 V CB 1.629 33.520 31.823 0.113 0.000 1.003 78 V HN 0.659 nan 8.190 nan 0.000 0.425 79 I N 5.857 126.583 120.570 0.261 0.000 2.406 79 I HA 0.729 4.901 4.170 0.003 0.000 0.290 79 I C 0.243 176.547 176.117 0.311 0.000 0.999 79 I CA -0.566 60.934 61.300 0.335 0.000 1.124 79 I CB 1.917 40.107 38.000 0.318 0.000 1.289 79 I HN 0.732 nan 8.210 nan 0.000 0.441 80 A N 4.571 127.613 122.820 0.370 0.000 2.305 80 A HA 0.733 5.054 4.320 0.003 0.000 0.322 80 A C -0.295 177.188 177.584 -0.169 0.000 1.187 80 A CA -0.339 51.782 52.037 0.141 0.000 0.825 80 A CB 1.406 20.537 19.000 0.219 0.000 1.164 80 A HN 0.611 nan 8.150 nan 0.000 0.498 81 S N 0.553 116.041 115.700 -0.354 0.000 2.621 81 S HA 0.908 5.380 4.470 0.003 0.000 0.302 81 S C 0.383 174.768 174.600 -0.357 0.000 1.093 81 S CA 0.386 58.135 58.200 -0.752 0.000 1.017 81 S CB 1.481 64.178 63.200 -0.838 0.000 1.077 81 S HN 2.065 nan 8.310 nan 0.000 0.517 82 G N 2.523 111.168 108.800 -0.259 0.000 2.566 82 G HA2 0.216 4.177 3.960 0.003 0.000 0.138 82 G HA3 0.216 4.177 3.960 0.003 0.000 0.138 82 G C -1.783 173.173 174.900 0.093 0.000 1.133 82 G CA -0.469 44.605 45.100 -0.044 0.000 1.037 82 G HN 0.740 nan 8.290 nan 0.000 0.491 83 N N -0.445 118.393 118.700 0.229 0.000 2.406 83 N HA 0.289 5.031 4.740 0.003 0.000 0.283 83 N C 0.614 175.973 175.510 -0.250 0.000 1.074 83 N CA -0.613 52.458 53.050 0.035 0.000 0.916 83 N CB 2.775 41.388 38.487 0.210 0.000 1.639 83 N HN 0.559 nan 8.380 nan 0.000 0.485 84 R N 1.935 121.979 120.500 -0.759 0.000 2.193 84 R HA 0.061 4.403 4.340 0.003 0.000 0.229 84 R C 0.513 176.619 176.300 -0.323 0.000 1.110 84 R CA 1.101 56.691 56.100 -0.850 0.000 0.988 84 R CB 0.146 30.029 30.300 -0.696 0.000 0.871 84 R HN 0.473 nan 8.270 nan 0.000 0.458 85 N N -0.214 118.312 118.700 -0.290 0.000 2.573 85 N HA -0.131 4.611 4.740 0.003 0.000 0.187 85 N C 0.236 175.533 175.510 -0.355 0.000 1.107 85 N CA 0.873 53.732 53.050 -0.319 0.000 0.918 85 N CB -0.042 38.203 38.487 -0.403 0.000 0.966 85 N HN 0.194 nan 8.380 nan 0.000 0.448 86 F N 0.183 120.090 119.950 -0.072 0.000 2.731 86 F HA 0.256 4.784 4.527 0.002 0.000 0.304 86 F C 1.941 177.749 175.800 0.014 0.000 1.133 86 F CA 0.076 58.065 58.000 -0.019 0.000 1.380 86 F CB -0.357 38.641 39.000 -0.003 0.000 1.079 86 F HN 0.014 nan 8.300 nan 0.000 0.550 87 G N 0.805 109.677 108.800 0.119 0.000 2.561 87 G HA2 -0.379 3.583 3.960 0.003 0.000 0.289 87 G HA3 -0.379 3.583 3.960 0.003 0.000 0.289 87 G C 1.166 176.157 174.900 0.152 0.000 1.169 87 G CA 0.494 45.654 45.100 0.100 0.000 0.980 87 G HN 0.331 nan 8.290 nan 0.000 0.550 88 E N 1.069 121.339 120.200 0.118 0.000 2.338 88 E HA 0.168 4.520 4.350 0.003 0.000 0.197 88 E C 2.595 179.262 176.600 0.112 0.000 1.007 88 E CA 0.810 57.275 56.400 0.108 0.000 0.849 88 E CB -0.157 29.584 29.700 0.069 0.000 0.774 88 E HN 0.696 nan 8.360 nan 0.000 0.506 89 A N 0.753 123.649 122.820 0.127 0.000 2.251 89 A HA -0.060 4.262 4.320 0.003 0.000 0.209 89 A C 0.393 178.049 177.584 0.120 0.000 1.187 89 A CA -0.270 51.816 52.037 0.081 0.000 0.823 89 A CB -0.313 18.719 19.000 0.052 0.000 0.846 89 A HN 0.257 nan 8.150 nan 0.000 0.486 90 Y N 1.444 121.783 120.300 0.066 0.000 2.650 90 Y HA 0.353 4.903 4.550 0.001 0.000 0.342 90 Y C 1.213 177.160 175.900 0.078 0.000 1.110 90 Y CA 0.109 58.250 58.100 0.069 0.000 1.438 90 Y CB -0.514 37.995 38.460 0.082 0.000 1.181 90 Y HN 0.495 nan 8.280 nan 0.000 0.526 91 G N 5.231 113.958 108.800 -0.122 0.000 2.198 91 G HA2 -0.388 3.573 3.960 0.003 0.000 0.260 91 G HA3 -0.388 3.573 3.960 0.003 0.000 0.260 91 G C 1.240 176.012 174.900 -0.213 0.000 1.025 91 G CA 0.544 45.529 45.100 -0.191 0.000 0.769 91 G HN 0.754 nan 8.290 nan 0.000 0.507 92 R N 0.036 120.416 120.500 -0.201 0.000 2.189 92 R HA 0.249 4.591 4.340 0.003 0.000 0.223 92 R C 2.890 178.989 176.300 -0.336 0.000 1.092 92 R CA 1.979 57.918 56.100 -0.269 0.000 0.989 92 R CB -0.320 29.889 30.300 -0.152 0.000 0.876 92 R HN 0.722 nan 8.270 nan 0.000 0.457 93 A N -0.240 122.416 122.820 -0.273 0.000 2.019 93 A HA -0.041 4.281 4.320 0.003 0.000 0.219 93 A C 2.178 179.555 177.584 -0.344 0.000 1.164 93 A CA 1.526 53.422 52.037 -0.236 0.000 0.644 93 A CB -0.906 18.012 19.000 -0.135 0.000 0.805 93 A HN 0.528 nan 8.150 nan 0.000 0.449 94 G N 0.886 109.351 108.800 -0.557 0.000 2.414 94 G HA2 -0.253 3.708 3.960 0.003 0.000 0.215 94 G HA3 -0.253 3.708 3.960 0.003 0.000 0.215 94 G C 1.224 175.412 174.900 -1.186 0.000 1.188 94 G CA 1.221 45.767 45.100 -0.923 0.000 0.783 94 G HN 0.697 nan 8.290 nan 0.000 0.537 95 D N 0.502 120.021 120.400 -1.469 0.000 2.347 95 D HA -0.016 4.626 4.640 0.003 0.000 0.215 95 D C 2.290 178.342 176.300 -0.414 0.000 0.976 95 D CA 0.344 53.829 54.000 -0.859 0.000 0.884 95 D CB -0.117 40.242 40.800 -0.735 0.000 0.915 95 D HN 0.260 nan 8.370 nan 0.000 0.526 96 V N 1.088 120.778 119.914 -0.373 0.000 2.346 96 V HA -0.143 3.979 4.120 0.003 0.000 0.244 96 V C 2.668 178.667 176.094 -0.158 0.000 1.037 96 V CA 0.945 63.117 62.300 -0.213 0.000 1.029 96 V CB -0.275 31.441 31.823 -0.177 0.000 0.663 96 V HN 0.144 nan 8.190 nan 0.000 0.454 97 I N 0.504 120.972 120.570 -0.171 0.000 2.394 97 I HA -0.161 4.011 4.170 0.003 0.000 0.251 97 I C 2.591 178.664 176.117 -0.073 0.000 1.136 97 I CA 1.272 62.517 61.300 -0.091 0.000 1.425 97 I CB -0.517 37.450 38.000 -0.056 0.000 1.079 97 I HN 0.264 nan 8.210 nan 0.000 0.425 98 A N 0.891 123.637 122.820 -0.123 0.000 1.930 98 A HA -0.210 4.112 4.320 0.003 0.000 0.217 98 A C 2.475 180.040 177.584 -0.032 0.000 1.175 98 A CA 1.547 53.553 52.037 -0.053 0.000 0.627 98 A CB -0.535 18.442 19.000 -0.037 0.000 0.815 98 A HN 0.372 nan 8.150 nan 0.000 0.443 99 R N -0.349 120.113 120.500 -0.064 0.000 2.073 99 R HA -0.045 4.296 4.340 0.003 0.000 0.229 99 R C 2.201 178.483 176.300 -0.029 0.000 1.120 99 R CA 1.632 57.708 56.100 -0.041 0.000 0.967 99 R CB -0.263 30.003 30.300 -0.058 0.000 0.862 99 R HN 0.455 nan 8.270 nan 0.000 0.436 100 K N -0.322 120.056 120.400 -0.037 0.000 2.103 100 K HA -0.066 4.256 4.320 0.003 0.000 0.204 100 K C 1.410 178.004 176.600 -0.010 0.000 1.052 100 K CA 1.409 57.682 56.287 -0.024 0.000 0.945 100 K CB 0.145 32.627 32.500 -0.029 0.000 0.722 100 K HN 0.309 nan 8.250 nan 0.000 0.443 101 C N -0.436 118.861 119.300 -0.004 0.000 2.912 101 C HA 0.313 4.774 4.460 0.003 0.000 0.274 101 C C 1.082 176.078 174.990 0.011 0.000 1.248 101 C CA -0.030 58.992 59.018 0.008 0.000 1.694 101 C CB -0.134 27.619 27.740 0.021 0.000 2.024 101 C HN 0.725 nan 8.230 nan 0.000 0.605 102 G N 1.688 110.493 108.800 0.010 0.000 2.198 102 G HA2 -0.143 3.819 3.960 0.003 0.000 0.257 102 G HA3 -0.143 3.819 3.960 0.003 0.000 0.257 102 G C -0.075 174.843 174.900 0.029 0.000 1.042 102 G CA 0.526 45.636 45.100 0.017 0.000 0.791 102 G HN 0.994 nan 8.290 nan 0.000 0.502 103 V N -2.833 117.102 119.914 0.035 0.000 2.881 103 V HA 0.943 5.065 4.120 0.003 0.000 0.316 103 V C -1.792 174.348 176.094 0.077 0.000 1.070 103 V CA -2.663 59.669 62.300 0.053 0.000 0.976 103 V CB 1.956 33.804 31.823 0.043 0.000 1.038 103 V HN 0.151 nan 8.190 nan 0.000 0.446 104 P HA 0.113 nan 4.420 nan 0.000 0.276 104 P C -1.245 176.158 177.300 0.172 0.000 1.230 104 P CA 0.029 63.203 63.100 0.124 0.000 0.776 104 P CB 0.620 32.394 31.700 0.122 0.000 0.888 105 W N 5.317 126.606 121.300 -0.020 0.000 2.416 105 W HA 0.207 4.871 4.660 0.007 0.000 0.318 105 W C 0.197 176.702 176.519 -0.023 0.000 1.150 105 W CA -0.559 56.768 57.345 -0.030 0.000 1.392 105 W CB -0.273 29.164 29.460 -0.038 0.000 1.311 105 W HN 0.332 nan 8.180 nan 0.000 0.436 106 L N 5.201 126.459 121.223 0.059 0.000 2.102 106 L HA 0.073 4.414 4.340 0.003 0.000 0.202 106 L C -0.056 176.774 176.870 -0.066 0.000 1.076 106 L CA 0.835 55.645 54.840 -0.051 0.000 0.761 106 L CB -0.406 41.596 42.059 -0.095 0.000 0.921 106 L HN 0.256 nan 8.230 nan 0.000 0.444 107 Y N -0.174 119.965 120.300 -0.269 0.000 2.552 107 Y HA 0.446 4.996 4.550 -0.000 0.000 0.337 107 Y C -1.038 174.747 175.900 -0.191 0.000 1.094 107 Y CA -1.570 56.394 58.100 -0.227 0.000 1.028 107 Y CB 1.327 39.760 38.460 -0.044 0.000 1.321 107 Y HN -0.011 nan 8.280 nan 0.000 0.456 108 R N 3.893 124.008 120.500 -0.643 0.000 2.621 108 R HA 0.816 5.157 4.340 0.003 0.000 0.292 108 R C -1.742 174.396 176.300 -0.269 0.000 0.969 108 R CA -0.716 55.142 56.100 -0.403 0.000 0.887 108 R CB 1.974 31.908 30.300 -0.610 0.000 1.180 108 R HN 0.497 nan 8.270 nan 0.000 0.450 109 F N -1.558 118.319 119.950 -0.121 0.000 2.715 109 F HA 0.599 5.128 4.527 0.003 0.000 0.318 109 F C -1.271 174.607 175.800 0.130 0.000 1.141 109 F CA -1.364 56.649 58.000 0.023 0.000 0.950 109 F CB 1.834 40.857 39.000 0.038 0.000 1.374 109 F HN 0.437 nan 8.300 nan 0.000 0.477 110 E N 2.488 122.819 120.200 0.219 0.000 2.171 110 E HA 0.574 4.926 4.350 0.003 0.000 0.271 110 E C -0.260 176.415 176.600 0.124 0.000 0.916 110 E CA -0.739 55.709 56.400 0.079 0.000 0.774 110 E CB 2.089 31.817 29.700 0.046 0.000 1.128 110 E HN 0.819 nan 8.360 nan 0.000 0.403 111 L N 0.527 121.759 121.223 0.015 0.000 5.531 111 L HA -0.444 3.898 4.340 0.003 0.000 0.053 111 L C 1.730 178.729 176.870 0.216 0.000 2.831 111 L CA 1.865 56.754 54.840 0.082 0.000 1.552 111 L CB -1.201 40.912 42.059 0.090 0.000 2.889 111 L HN 0.736 nan 8.230 nan 0.000 0.964 112 M N 0.698 120.453 119.600 0.258 0.000 2.495 112 M HA 0.459 4.941 4.480 0.003 0.000 0.237 112 M C 0.729 177.298 176.300 0.449 0.000 1.131 112 M CA 0.898 56.405 55.300 0.345 0.000 1.032 112 M CB 0.627 33.361 32.600 0.223 0.000 1.513 112 M HN 0.828 nan 8.290 nan 0.000 0.488 113 G N 1.878 110.941 108.800 0.439 0.000 2.767 113 G HA2 -0.163 3.799 3.960 0.003 0.000 0.686 113 G HA3 -0.163 3.799 3.960 0.003 0.000 0.686 113 G C -0.347 174.703 174.900 0.250 0.000 1.213 113 G CA -0.284 45.046 45.100 0.383 0.000 0.803 113 G HN 0.770 nan 8.290 nan 0.000 0.603 114 T N -0.699 113.976 114.554 0.202 0.000 2.788 114 T HA 0.511 4.863 4.350 0.003 0.000 0.280 114 T C 1.380 176.136 174.700 0.093 0.000 0.984 114 T CA 0.782 62.960 62.100 0.129 0.000 0.972 114 T CB 1.430 70.366 68.868 0.113 0.000 1.039 114 T HN 0.842 nan 8.240 nan 0.000 0.530 115 Q N 0.119 119.951 119.800 0.053 0.000 2.167 115 Q HA -0.004 4.338 4.340 0.003 0.000 0.202 115 Q C 2.422 178.433 176.000 0.017 0.000 0.970 115 Q CA 1.648 57.462 55.803 0.017 0.000 0.855 115 Q CB -0.797 27.945 28.738 0.007 0.000 0.911 115 Q HN 0.762 nan 8.270 nan 0.000 0.438 116 S N 0.721 116.449 115.700 0.046 0.000 2.368 116 S HA -0.134 4.337 4.470 0.003 0.000 0.225 116 S C 1.292 175.933 174.600 0.069 0.000 1.030 116 S CA 1.268 59.500 58.200 0.054 0.000 0.999 116 S CB -0.335 62.911 63.200 0.076 0.000 0.844 116 S HN 0.487 nan 8.310 nan 0.000 0.459 117 D N 1.453 121.928 120.400 0.125 0.000 2.117 117 D HA -0.052 4.590 4.640 0.003 0.000 0.197 117 D C 1.876 178.181 176.300 0.008 0.000 0.987 117 D CA 0.904 55.001 54.000 0.162 0.000 0.829 117 D CB -0.369 40.586 40.800 0.258 0.000 0.961 117 D HN 0.358 nan 8.370 nan 0.000 0.460 118 I N 1.146 121.708 120.570 -0.013 0.000 2.179 118 I HA -0.243 3.929 4.170 0.003 0.000 0.242 118 I C 2.289 178.311 176.117 -0.159 0.000 1.088 118 I CA 1.217 62.414 61.300 -0.170 0.000 1.357 118 I CB -0.230 37.646 38.000 -0.207 0.000 1.051 118 I HN -0.034 nan 8.210 nan 0.000 0.409 119 E N 0.617 120.757 120.200 -0.100 0.000 2.106 119 E HA -0.179 4.173 4.350 0.003 0.000 0.192 119 E C 1.848 178.384 176.600 -0.106 0.000 0.984 119 E CA 0.949 57.297 56.400 -0.087 0.000 0.806 119 E CB -0.087 29.584 29.700 -0.049 0.000 0.750 119 E HN 0.459 nan 8.360 nan 0.000 0.458 120 N N 0.222 118.840 118.700 -0.137 0.000 2.216 120 N HA -0.098 4.644 4.740 0.003 0.000 0.183 120 N C 1.830 177.140 175.510 -0.333 0.000 1.017 120 N CA 0.703 53.627 53.050 -0.210 0.000 0.861 120 N CB -0.128 38.228 38.487 -0.218 0.000 0.986 120 N HN 0.006 nan 8.380 nan 0.000 0.428 121 V N 1.228 120.915 119.914 -0.378 0.000 2.453 121 V HA -0.090 4.031 4.120 0.003 0.000 0.247 121 V C 2.315 178.312 176.094 -0.161 0.000 1.048 121 V CA 1.156 63.273 62.300 -0.305 0.000 1.049 121 V CB -0.315 31.393 31.823 -0.191 0.000 0.672 121 V HN 0.204 nan 8.190 nan 0.000 0.457 122 R N 0.212 120.626 120.500 -0.144 0.000 2.080 122 R HA -0.223 4.118 4.340 0.003 0.000 0.236 122 R C 2.475 178.746 176.300 -0.048 0.000 1.137 122 R CA 2.052 58.100 56.100 -0.087 0.000 0.943 122 R CB -0.350 29.895 30.300 -0.091 0.000 0.846 122 R HN 0.408 nan 8.270 nan 0.000 0.431 123 K N -0.255 120.108 120.400 -0.062 0.000 2.097 123 K HA -0.090 4.231 4.320 0.003 0.000 0.205 123 K C 2.047 178.631 176.600 -0.026 0.000 1.050 123 K CA 1.431 57.698 56.287 -0.034 0.000 0.938 123 K CB -0.151 32.325 32.500 -0.039 0.000 0.718 123 K HN 0.269 nan 8.250 nan 0.000 0.442 124 G N 0.427 109.187 108.800 -0.067 0.000 2.404 124 G HA2 -0.188 3.774 3.960 0.003 0.000 0.215 124 G HA3 -0.188 3.774 3.960 0.003 0.000 0.215 124 G C 1.455 176.344 174.900 -0.019 0.000 1.174 124 G CA 0.795 45.859 45.100 -0.061 0.000 0.780 124 G HN 0.179 nan 8.290 nan 0.000 0.537 125 V N 1.827 121.732 119.914 -0.016 0.000 2.358 125 V HA -0.178 3.943 4.120 0.003 0.000 0.246 125 V C 3.360 179.565 176.094 0.185 0.000 1.047 125 V CA 2.437 64.767 62.300 0.050 0.000 1.035 125 V CB -0.985 30.910 31.823 0.121 0.000 0.658 125 V HN 0.646 nan 8.190 nan 0.000 0.452 126 T N -1.417 113.232 114.554 0.159 0.000 2.788 126 T HA -0.244 4.107 4.350 0.003 0.000 0.268 126 T C 1.636 176.427 174.700 0.152 0.000 1.044 126 T CA 1.780 63.988 62.100 0.180 0.000 1.139 126 T CB -0.393 68.535 68.868 0.100 0.000 0.867 126 T HN 0.571 nan 8.240 nan 0.000 0.454 127 E N -0.036 120.221 120.200 0.095 0.000 2.216 127 E HA 0.105 4.457 4.350 0.003 0.000 0.192 127 E C 1.647 178.277 176.600 0.051 0.000 0.988 127 E CA 0.443 56.881 56.400 0.064 0.000 0.834 127 E CB -0.234 29.490 29.700 0.039 0.000 0.772 127 E HN 0.608 nan 8.360 nan 0.000 0.479 128 F N -0.275 119.594 119.950 -0.135 0.000 2.146 128 F HA -0.145 4.382 4.527 0.001 0.000 0.298 128 F C 1.131 176.759 175.800 -0.287 0.000 1.096 128 F CA 1.215 59.038 58.000 -0.296 0.000 1.275 128 F CB -0.019 38.668 39.000 -0.523 0.000 1.008 128 F HN -0.000 nan 8.300 nan 0.000 0.480 129 W N 0.689 122.027 121.300 0.064 0.000 3.310 129 W HA 0.082 4.744 4.660 0.003 0.000 0.259 129 W C 0.660 177.135 176.519 -0.073 0.000 1.324 129 W CA -0.295 57.036 57.345 -0.023 0.000 1.636 129 W CB -0.294 29.224 29.460 0.095 0.000 1.104 129 W HN -0.035 nan 8.180 nan 0.000 0.722 130 Q N 0.638 120.472 119.800 0.056 0.000 2.526 130 Q HA 0.310 4.652 4.340 0.003 0.000 0.353 130 Q C -0.142 175.814 176.000 -0.073 0.000 0.977 130 Q CA 0.225 56.036 55.803 0.014 0.000 1.027 130 Q CB 0.265 29.014 28.738 0.019 0.000 1.272 130 Q HN 0.116 nan 8.270 nan 0.000 0.420 131 R N 0.000 120.423 120.500 -0.129 0.000 2.786 131 R HA 0.000 4.342 4.340 0.003 0.000 0.208 131 R CA 0.000 55.988 56.100 -0.186 0.000 0.921 131 R CB 0.000 30.102 30.300 -0.329 0.000 0.687 131 R HN 0.000 nan 8.270 nan 0.000 0.535