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 1r2e_1_A DATA FIRST_RESID 2 DATA SEQUENCE SQSNRELVVD FLSYKLSQKG YSWSQFXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXVI PMAAVKQALR LAGDEFELRY DATA SEQUENCE RRAFSDLTSQ LHITPGTAYQ SFEQVVNELF RDGVNWGRIV AFFSFGGALC DATA SEQUENCE VESVDKEMQV LVSRIAAWMA TYLNDHLEPW IQENGGWDTF VELYG 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 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.618 174.600 0.030 0.000 1.055 2 S CA 0.000 58.224 58.200 0.039 0.000 1.107 2 S CB 0.000 63.213 63.200 0.022 0.000 0.593 3 Q N 1.089 120.900 119.800 0.019 0.000 2.165 3 Q HA 0.093 4.433 4.340 -0.000 0.000 0.197 3 Q C 1.621 177.618 176.000 -0.005 0.000 0.952 3 Q CA 1.617 57.424 55.803 0.007 0.000 0.848 3 Q CB -0.097 28.644 28.738 0.004 0.000 0.931 3 Q HN 0.586 nan 8.270 nan 0.000 0.470 4 S N 1.422 117.116 115.700 -0.009 0.000 2.348 4 S HA -0.125 4.345 4.470 -0.000 0.000 0.221 4 S C 1.575 176.136 174.600 -0.066 0.000 1.033 4 S CA 1.547 59.720 58.200 -0.046 0.000 1.010 4 S CB -0.569 62.603 63.200 -0.047 0.000 0.891 4 S HN 0.486 nan 8.310 nan 0.000 0.442 5 N N 0.769 119.458 118.700 -0.018 0.000 2.149 5 N HA -0.121 4.619 4.740 -0.000 0.000 0.188 5 N C 1.966 177.507 175.510 0.052 0.000 1.019 5 N CA 0.853 53.918 53.050 0.026 0.000 0.857 5 N CB -0.081 38.478 38.487 0.121 0.000 0.997 5 N HN 0.160 nan 8.380 nan 0.000 0.426 6 R N 1.654 122.175 120.500 0.035 0.000 2.081 6 R HA -0.092 4.248 4.340 -0.000 0.000 0.235 6 R C 1.998 178.293 176.300 -0.009 0.000 1.131 6 R CA 1.302 57.421 56.100 0.032 0.000 0.960 6 R CB -0.173 30.139 30.300 0.020 0.000 0.856 6 R HN 0.279 nan 8.270 nan 0.000 0.436 7 E N -0.498 119.680 120.200 -0.037 0.000 2.106 7 E HA -0.191 4.159 4.350 -0.000 0.000 0.192 7 E C 1.711 178.257 176.600 -0.091 0.000 0.984 7 E CA 1.078 57.436 56.400 -0.071 0.000 0.806 7 E CB -0.077 29.580 29.700 -0.071 0.000 0.750 7 E HN 0.218 nan 8.360 nan 0.000 0.458 8 L N 0.448 121.614 121.223 -0.095 0.000 2.017 8 L HA -0.142 4.198 4.340 -0.000 0.000 0.208 8 L C 2.275 179.150 176.870 0.009 0.000 1.073 8 L CA 1.356 56.114 54.840 -0.136 0.000 0.745 8 L CB -0.613 41.283 42.059 -0.272 0.000 0.894 8 L HN 0.034 nan 8.230 nan 0.000 0.432 9 V N -1.171 118.832 119.914 0.148 0.000 2.255 9 V HA -0.296 3.823 4.120 -0.000 0.000 0.247 9 V C 2.535 178.675 176.094 0.077 0.000 1.051 9 V CA 1.749 64.214 62.300 0.274 0.000 1.018 9 V CB -0.506 31.449 31.823 0.220 0.000 0.641 9 V HN 0.332 nan 8.190 nan 0.000 0.445 10 V N 0.407 120.246 119.914 -0.124 0.000 2.332 10 V HA -0.327 3.793 4.120 -0.000 0.000 0.248 10 V C 2.278 178.152 176.094 -0.366 0.000 1.055 10 V CA 2.548 64.565 62.300 -0.473 0.000 1.038 10 V CB -0.703 30.829 31.823 -0.484 0.000 0.651 10 V HN 0.707 nan 8.190 nan 0.000 0.450 11 D N -0.770 119.525 120.400 -0.175 0.000 2.097 11 D HA -0.238 4.402 4.640 -0.000 0.000 0.195 11 D C 1.954 178.233 176.300 -0.036 0.000 0.989 11 D CA 1.421 55.347 54.000 -0.124 0.000 0.827 11 D CB -0.183 40.547 40.800 -0.117 0.000 0.966 11 D HN 0.379 nan 8.370 nan 0.000 0.456 12 F N 0.598 120.494 119.950 -0.089 0.000 2.134 12 F HA -0.037 4.490 4.527 0.000 0.000 0.299 12 F C 1.886 177.765 175.800 0.132 0.000 1.097 12 F CA 1.188 59.191 58.000 0.004 0.000 1.264 12 F CB -0.153 38.834 39.000 -0.021 0.000 1.001 12 F HN -0.006 nan 8.300 nan 0.000 0.479 13 L N -0.780 120.574 121.223 0.219 0.000 2.046 13 L HA -0.221 4.119 4.340 -0.000 0.000 0.208 13 L C 2.508 179.486 176.870 0.179 0.000 1.077 13 L CA 1.390 56.354 54.840 0.206 0.000 0.747 13 L CB -0.997 41.249 42.059 0.311 0.000 0.896 13 L HN 0.072 nan 8.230 nan 0.000 0.432 14 S N -1.021 114.739 115.700 0.100 0.000 2.368 14 S HA -0.226 4.244 4.470 -0.000 0.000 0.225 14 S C 1.846 176.483 174.600 0.062 0.000 1.030 14 S CA 1.215 59.527 58.200 0.187 0.000 0.999 14 S CB -0.420 62.785 63.200 0.009 0.000 0.844 14 S HN 0.400 nan 8.310 nan 0.000 0.459 15 Y N 2.712 122.906 120.300 -0.177 0.000 2.097 15 Y HA -0.218 4.332 4.550 -0.000 0.000 0.282 15 Y C 2.352 178.144 175.900 -0.180 0.000 1.152 15 Y CA 2.069 60.032 58.100 -0.229 0.000 1.136 15 Y CB -0.490 37.790 38.460 -0.299 0.000 0.975 15 Y HN 0.006 nan 8.280 nan 0.000 0.498 16 K N 0.528 120.799 120.400 -0.216 0.000 2.063 16 K HA -0.152 4.168 4.320 -0.000 0.000 0.208 16 K C 2.055 178.632 176.600 -0.038 0.000 1.048 16 K CA 1.959 58.114 56.287 -0.220 0.000 0.928 16 K CB -0.766 31.626 32.500 -0.179 0.000 0.713 16 K HN 0.508 nan 8.250 nan 0.000 0.442 17 L N -0.087 121.191 121.223 0.092 0.000 2.056 17 L HA -0.167 4.173 4.340 -0.000 0.000 0.207 17 L C 2.533 179.577 176.870 0.290 0.000 1.078 17 L CA 1.591 56.583 54.840 0.252 0.000 0.749 17 L CB -0.705 41.542 42.059 0.314 0.000 0.901 17 L HN 0.283 nan 8.230 nan 0.000 0.433 18 S N -0.456 115.372 115.700 0.214 0.000 2.348 18 S HA -0.319 4.151 4.470 -0.000 0.000 0.221 18 S C 2.045 176.655 174.600 0.015 0.000 1.033 18 S CA 1.873 60.183 58.200 0.183 0.000 1.010 18 S CB -0.292 62.814 63.200 -0.157 0.000 0.891 18 S HN 0.474 nan 8.310 nan 0.000 0.442 19 Q N 0.332 120.031 119.800 -0.168 0.000 2.152 19 Q HA -0.165 4.175 4.340 -0.000 0.000 0.206 19 Q C 1.373 177.319 176.000 -0.090 0.000 0.985 19 Q CA 1.616 57.286 55.803 -0.221 0.000 0.863 19 Q CB -0.124 28.343 28.738 -0.452 0.000 0.904 19 Q HN 0.542 nan 8.270 nan 0.000 0.422 20 K N -1.332 119.065 120.400 -0.004 0.000 2.417 20 K HA 0.138 4.458 4.320 -0.000 0.000 0.196 20 K C 0.602 177.106 176.600 -0.160 0.000 1.023 20 K CA 0.431 56.731 56.287 0.022 0.000 1.122 20 K CB 0.646 33.281 32.500 0.224 0.000 0.850 20 K HN 0.447 nan 8.250 nan 0.000 0.521 21 G N 0.710 109.437 108.800 -0.122 0.000 2.157 21 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.239 21 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.239 21 G C -0.322 174.404 174.900 -0.291 0.000 0.982 21 G CA -0.147 44.818 45.100 -0.225 0.000 0.650 21 G HN 0.224 nan 8.290 nan 0.000 0.527 22 Y N 0.505 120.842 120.300 0.062 0.000 2.519 22 Y HA 0.743 5.293 4.550 0.000 0.000 0.324 22 Y C 0.984 176.918 175.900 0.056 0.000 1.214 22 Y CA -0.307 57.815 58.100 0.037 0.000 1.260 22 Y CB 1.315 39.794 38.460 0.032 0.000 1.311 22 Y HN 0.169 nan 8.280 nan 0.000 0.505 23 S N 0.503 116.269 115.700 0.110 0.000 2.601 23 S HA 0.177 4.647 4.470 -0.000 0.000 0.271 23 S C -0.342 174.233 174.600 -0.042 0.000 1.305 23 S CA -0.622 57.455 58.200 -0.205 0.000 1.022 23 S CB 0.163 63.190 63.200 -0.289 0.000 0.940 23 S HN 0.724 nan 8.310 nan 0.000 0.525 24 W N 2.409 123.755 121.300 0.076 0.000 2.846 24 W HA 0.496 5.155 4.660 -0.000 0.000 0.391 24 W C 0.983 177.575 176.519 0.121 0.000 1.011 24 W CA -0.458 56.979 57.345 0.152 0.000 1.832 24 W CB -0.881 28.724 29.460 0.242 0.000 1.151 24 W HN 0.506 nan 8.180 nan 0.000 0.582 25 S N 1.034 116.504 115.700 -0.383 0.000 2.419 25 S HA -0.233 4.237 4.470 -0.000 0.000 0.233 25 S C 1.612 176.128 174.600 -0.140 0.000 1.016 25 S CA 1.496 59.547 58.200 -0.249 0.000 0.974 25 S CB -0.175 62.837 63.200 -0.315 0.000 0.786 25 S HN 0.273 nan 8.310 nan 0.000 0.492 26 Q N -0.097 119.549 119.800 -0.257 0.000 2.591 26 Q HA 0.172 4.512 4.340 -0.000 0.000 0.219 26 Q C -0.343 175.449 176.000 -0.346 0.000 0.981 26 Q CA 0.538 56.148 55.803 -0.322 0.000 0.945 26 Q CB -0.214 28.270 28.738 -0.423 0.000 0.985 26 Q HN 0.385 nan 8.270 nan 0.000 0.542 81 I N 0.884 121.443 120.570 -0.018 0.000 5.825 81 I HA 0.363 4.533 4.170 -0.000 0.000 0.130 81 I C -1.012 175.104 176.117 -0.002 0.000 1.093 81 I CA -0.561 60.735 61.300 -0.006 0.000 1.332 81 I CB -1.668 36.332 38.000 0.000 0.000 1.366 81 I HN 0.272 nan 8.210 nan 0.000 0.614 82 P HA -0.048 nan 4.420 nan 0.000 0.230 82 P C 1.814 179.117 177.300 0.006 0.000 1.158 82 P CA 0.881 63.995 63.100 0.024 0.000 0.769 82 P CB -0.122 31.611 31.700 0.055 0.000 0.807 83 M N 0.709 120.296 119.600 -0.023 0.000 2.088 83 M HA -0.217 4.263 4.480 -0.000 0.000 0.256 83 M C 1.913 178.171 176.300 -0.070 0.000 1.071 83 M CA 2.169 57.427 55.300 -0.070 0.000 1.097 83 M CB -1.377 31.180 32.600 -0.073 0.000 1.315 83 M HN -0.069 nan 8.290 nan 0.000 0.406 84 A N -0.538 122.253 122.820 -0.049 0.000 1.940 84 A HA 0.006 4.326 4.320 -0.000 0.000 0.219 84 A C 2.368 179.927 177.584 -0.041 0.000 1.176 84 A CA 2.347 54.354 52.037 -0.050 0.000 0.631 84 A CB -1.450 17.528 19.000 -0.036 0.000 0.814 84 A HN 0.707 nan 8.150 nan 0.000 0.446 85 A N -0.765 122.045 122.820 -0.018 0.000 1.929 85 A HA 0.093 4.413 4.320 -0.000 0.000 0.216 85 A C 2.208 179.808 177.584 0.027 0.000 1.176 85 A CA 1.557 53.596 52.037 0.003 0.000 0.628 85 A CB -0.752 18.259 19.000 0.019 0.000 0.816 85 A HN 0.358 nan 8.150 nan 0.000 0.444 86 V N 0.342 120.273 119.914 0.028 0.000 2.307 86 V HA -0.280 3.840 4.120 -0.000 0.000 0.245 86 V C 2.433 178.521 176.094 -0.010 0.000 1.045 86 V CA 2.338 64.678 62.300 0.067 0.000 1.024 86 V CB -0.725 31.042 31.823 -0.092 0.000 0.651 86 V HN 0.540 nan 8.190 nan 0.000 0.449 87 K N -0.204 120.133 120.400 -0.104 0.000 2.009 87 K HA -0.297 4.023 4.320 -0.000 0.000 0.210 87 K C 2.317 178.844 176.600 -0.121 0.000 1.049 87 K CA 2.018 58.221 56.287 -0.141 0.000 0.929 87 K CB -0.295 32.119 32.500 -0.144 0.000 0.714 87 K HN 0.316 nan 8.250 nan 0.000 0.440 88 Q N 0.883 120.627 119.800 -0.095 0.000 2.084 88 Q HA -0.103 4.236 4.340 -0.000 0.000 0.202 88 Q C 1.896 177.864 176.000 -0.053 0.000 0.978 88 Q CA 1.993 57.734 55.803 -0.104 0.000 0.844 88 Q CB -0.380 28.318 28.738 -0.067 0.000 0.898 88 Q HN 0.321 nan 8.270 nan 0.000 0.426 89 A N 0.095 122.922 122.820 0.011 0.000 1.908 89 A HA -0.166 4.154 4.320 -0.000 0.000 0.218 89 A C 2.024 179.671 177.584 0.106 0.000 1.181 89 A CA 1.602 53.656 52.037 0.028 0.000 0.627 89 A CB -0.900 18.100 19.000 -0.001 0.000 0.818 89 A HN 0.463 nan 8.150 nan 0.000 0.445 90 L N -0.189 121.165 121.223 0.217 0.000 2.093 90 L HA -0.106 4.234 4.340 -0.000 0.000 0.208 90 L C 2.472 179.429 176.870 0.146 0.000 1.085 90 L CA 1.803 56.743 54.840 0.167 0.000 0.755 90 L CB -0.577 41.386 42.059 -0.160 0.000 0.904 90 L HN 0.353 nan 8.230 nan 0.000 0.435 91 R N -1.301 119.181 120.500 -0.029 0.000 2.073 91 R HA -0.166 4.174 4.340 -0.000 0.000 0.234 91 R C 2.098 178.410 176.300 0.019 0.000 1.134 91 R CA 1.446 57.379 56.100 -0.279 0.000 0.952 91 R CB -0.597 29.112 30.300 -0.984 0.000 0.850 91 R HN 0.248 nan 8.270 nan 0.000 0.433 92 L N 0.494 121.739 121.223 0.036 0.000 2.017 92 L HA -0.116 4.224 4.340 -0.000 0.000 0.208 92 L C 2.496 179.497 176.870 0.217 0.000 1.073 92 L CA 1.919 56.836 54.840 0.127 0.000 0.745 92 L CB -1.098 41.013 42.059 0.087 0.000 0.894 92 L HN 0.183 nan 8.230 nan 0.000 0.432 93 A N -0.499 122.446 122.820 0.208 0.000 1.883 93 A HA -0.153 4.167 4.320 -0.000 0.000 0.217 93 A C 2.434 180.229 177.584 0.351 0.000 1.186 93 A CA 1.879 54.062 52.037 0.244 0.000 0.624 93 A CB -1.405 17.570 19.000 -0.041 0.000 0.822 93 A HN 0.444 nan 8.150 nan 0.000 0.444 94 G N -0.341 108.706 108.800 0.412 0.000 2.418 94 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.217 94 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.217 94 G C 1.164 176.389 174.900 0.541 0.000 1.158 94 G CA 1.243 46.699 45.100 0.593 0.000 0.771 94 G HN 0.472 nan 8.290 nan 0.000 0.545 95 D N 0.370 121.027 120.400 0.429 0.000 2.097 95 D HA -0.086 4.554 4.640 -0.000 0.000 0.195 95 D C 2.336 178.814 176.300 0.296 0.000 0.989 95 D CA 1.348 55.547 54.000 0.333 0.000 0.827 95 D CB -0.248 40.721 40.800 0.282 0.000 0.966 95 D HN 0.350 nan 8.370 nan 0.000 0.456 96 E N 0.257 120.640 120.200 0.305 0.000 2.085 96 E HA -0.176 4.174 4.350 -0.000 0.000 0.194 96 E C 1.904 178.700 176.600 0.328 0.000 0.994 96 E CA 0.702 57.267 56.400 0.276 0.000 0.801 96 E CB -0.555 29.316 29.700 0.286 0.000 0.743 96 E HN 0.253 nan 8.360 nan 0.000 0.453 97 F N 1.436 121.559 119.950 0.289 0.000 2.075 97 F HA -0.108 4.419 4.527 0.000 0.000 0.297 97 F C 1.940 177.938 175.800 0.330 0.000 1.113 97 F CA 2.089 60.285 58.000 0.327 0.000 1.218 97 F CB -0.318 38.860 39.000 0.297 0.000 0.984 97 F HN 0.057 nan 8.300 nan 0.000 0.472 98 E N -0.098 120.263 120.200 0.268 0.000 2.338 98 E HA -0.181 4.169 4.350 -0.000 0.000 0.197 98 E C 1.961 178.588 176.600 0.046 0.000 1.007 98 E CA 0.756 57.230 56.400 0.123 0.000 0.849 98 E CB -0.224 29.640 29.700 0.273 0.000 0.774 98 E HN 0.348 nan 8.360 nan 0.000 0.506 99 L N 0.609 121.879 121.223 0.078 0.000 2.044 99 L HA -0.093 4.247 4.340 -0.000 0.000 0.205 99 L C 2.280 179.129 176.870 -0.034 0.000 1.075 99 L CA 1.625 56.490 54.840 0.041 0.000 0.747 99 L CB -0.143 41.962 42.059 0.077 0.000 0.903 99 L HN -0.092 nan 8.230 nan 0.000 0.435 100 R N -1.181 119.283 120.500 -0.059 0.000 2.119 100 R HA -0.061 4.279 4.340 -0.000 0.000 0.222 100 R C -0.462 175.576 176.300 -0.437 0.000 1.088 100 R CA 1.072 57.039 56.100 -0.222 0.000 0.984 100 R CB -0.288 29.891 30.300 -0.202 0.000 0.884 100 R HN 0.308 nan 8.270 nan 0.000 0.447 101 Y N 0.671 120.735 120.300 -0.394 0.000 2.345 101 Y HA 0.342 4.892 4.550 0.000 0.000 0.331 101 Y C 0.426 176.122 175.900 -0.340 0.000 0.959 101 Y CA -0.970 56.865 58.100 -0.442 0.000 1.204 101 Y CB 1.572 39.569 38.460 -0.772 0.000 1.135 101 Y HN 0.052 nan 8.280 nan 0.000 0.477 102 R N 1.741 122.186 120.500 -0.091 0.000 2.472 102 R HA 0.179 4.519 4.340 -0.000 0.000 0.279 102 R C 1.368 177.643 176.300 -0.041 0.000 0.953 102 R CA -0.242 55.828 56.100 -0.051 0.000 1.088 102 R CB 0.222 30.503 30.300 -0.033 0.000 1.197 102 R HN 0.389 nan 8.270 nan 0.000 0.536 103 R N 1.835 122.292 120.500 -0.071 0.000 2.241 103 R HA 0.045 4.385 4.340 -0.000 0.000 0.224 103 R C 0.915 177.195 176.300 -0.034 0.000 1.101 103 R CA 1.299 57.369 56.100 -0.051 0.000 0.995 103 R CB -0.630 29.635 30.300 -0.058 0.000 0.870 103 R HN 0.258 nan 8.270 nan 0.000 0.463 104 A N 0.482 123.257 122.820 -0.076 0.000 2.860 104 A HA -0.194 4.126 4.320 -0.000 0.000 0.267 104 A C 0.160 177.888 177.584 0.239 0.000 1.421 104 A CA 0.928 53.006 52.037 0.069 0.000 0.831 104 A CB -2.587 16.495 19.000 0.138 0.000 1.041 104 A HN 0.527 nan 8.150 nan 0.000 0.623 105 F N -2.268 117.802 119.950 0.200 0.000 3.039 105 F HA -0.265 4.262 4.527 -0.000 0.000 0.287 105 F C 1.499 177.411 175.800 0.188 0.000 0.956 105 F CA 0.863 58.996 58.000 0.222 0.000 0.971 105 F CB -2.618 36.636 39.000 0.424 0.000 0.943 105 F HN 0.324 nan 8.300 nan 0.000 0.766 106 S N 0.326 116.156 115.700 0.216 0.000 2.359 106 S HA -0.294 4.176 4.470 -0.000 0.000 0.222 106 S C 2.114 176.814 174.600 0.167 0.000 1.038 106 S CA 1.680 59.979 58.200 0.165 0.000 1.051 106 S CB -0.284 62.975 63.200 0.098 0.000 0.944 106 S HN 0.831 nan 8.310 nan 0.000 0.433 107 D N 1.331 121.815 120.400 0.140 0.000 2.144 107 D HA -0.124 4.516 4.640 -0.000 0.000 0.200 107 D C 2.031 178.414 176.300 0.139 0.000 0.978 107 D CA 0.934 55.003 54.000 0.114 0.000 0.833 107 D CB -0.418 40.426 40.800 0.074 0.000 0.961 107 D HN 0.375 nan 8.370 nan 0.000 0.470 108 L N 0.950 122.282 121.223 0.181 0.000 2.046 108 L HA -0.156 4.184 4.340 -0.000 0.000 0.208 108 L C 3.077 180.121 176.870 0.291 0.000 1.077 108 L CA 1.979 56.914 54.840 0.158 0.000 0.747 108 L CB -0.985 41.098 42.059 0.041 0.000 0.896 108 L HN 0.281 nan 8.230 nan 0.000 0.432 109 T N -3.361 111.422 114.554 0.382 0.000 2.777 109 T HA -0.149 4.201 4.350 -0.000 0.000 0.266 109 T C 2.060 176.893 174.700 0.221 0.000 1.040 109 T CA 1.237 63.516 62.100 0.299 0.000 1.141 109 T CB -0.523 68.477 68.868 0.220 0.000 0.868 109 T HN 0.437 nan 8.240 nan 0.000 0.444 110 S N 1.435 117.251 115.700 0.194 0.000 2.402 110 S HA -0.176 4.294 4.470 -0.000 0.000 0.229 110 S C 2.281 177.007 174.600 0.209 0.000 1.021 110 S CA 1.055 59.357 58.200 0.171 0.000 0.974 110 S CB -0.751 62.519 63.200 0.116 0.000 0.800 110 S HN 0.676 nan 8.310 nan 0.000 0.484 111 Q N -0.026 119.883 119.800 0.182 0.000 2.291 111 Q HA -0.003 4.337 4.340 -0.000 0.000 0.205 111 Q C 1.936 178.081 176.000 0.241 0.000 0.970 111 Q CA 1.077 56.983 55.803 0.171 0.000 0.876 111 Q CB -0.095 28.698 28.738 0.092 0.000 0.935 111 Q HN 0.585 nan 8.270 nan 0.000 0.455 112 L N 0.413 121.765 121.223 0.216 0.000 2.316 112 L HA -0.005 4.335 4.340 -0.000 0.000 0.207 112 L C -0.222 176.539 176.870 -0.182 0.000 1.070 112 L CA 0.867 55.747 54.840 0.067 0.000 0.820 112 L CB -0.027 42.115 42.059 0.139 0.000 0.992 112 L HN 0.456 nan 8.230 nan 0.000 0.466 113 H N 0.237 119.370 119.070 0.104 0.000 2.262 113 H HA -0.262 4.294 4.556 -0.000 0.000 0.303 113 H C 0.034 175.419 175.328 0.096 0.000 0.860 113 H CA 0.691 56.789 56.048 0.085 0.000 1.000 113 H CB -2.332 27.469 29.762 0.065 0.000 1.584 113 H HN 0.480 nan 8.280 nan 0.000 0.304 114 I N 3.204 123.801 120.570 0.045 0.000 2.496 114 I HA 0.223 4.393 4.170 -0.000 0.000 0.285 114 I C 0.656 176.805 176.117 0.053 0.000 1.080 114 I CA 0.674 62.003 61.300 0.047 0.000 1.404 114 I CB 0.702 38.760 38.000 0.097 0.000 1.403 114 I HN 0.821 nan 8.210 nan 0.000 0.539 115 T N 3.226 117.814 114.554 0.057 0.000 2.865 115 T HA 0.490 4.840 4.350 -0.000 0.000 0.294 115 T C -2.266 172.463 174.700 0.048 0.000 1.119 115 T CA -1.543 60.587 62.100 0.050 0.000 1.007 115 T CB 1.615 70.524 68.868 0.069 0.000 1.225 115 T HN 0.275 nan 8.240 nan 0.000 0.515 116 P HA 0.112 nan 4.420 nan 0.000 0.226 116 P C 1.313 178.645 177.300 0.053 0.000 1.146 116 P CA 0.830 63.936 63.100 0.011 0.000 0.773 116 P CB -0.245 31.451 31.700 -0.007 0.000 0.772 117 G N -1.968 106.876 108.800 0.073 0.000 2.986 117 G HA2 -0.017 3.943 3.960 -0.000 0.000 0.213 117 G HA3 -0.017 3.943 3.960 -0.000 0.000 0.213 117 G C 0.372 175.346 174.900 0.124 0.000 1.156 117 G CA 0.082 45.235 45.100 0.088 0.000 0.763 117 G HN 0.158 nan 8.290 nan 0.000 0.547 118 T N 1.805 116.455 114.554 0.160 0.000 2.928 118 T HA 0.471 4.821 4.350 -0.000 0.000 0.305 118 T C 0.511 175.390 174.700 0.299 0.000 1.035 118 T CA 0.288 62.502 62.100 0.191 0.000 1.145 118 T CB 1.427 70.440 68.868 0.241 0.000 0.963 118 T HN 0.327 nan 8.240 nan 0.000 0.545 119 A N 2.423 125.310 122.820 0.111 0.000 2.294 119 A HA 0.521 4.840 4.320 -0.000 0.000 0.330 119 A C 0.852 178.238 177.584 -0.330 0.000 1.133 119 A CA -0.799 51.276 52.037 0.063 0.000 0.836 119 A CB 0.247 19.276 19.000 0.048 0.000 1.190 119 A HN 0.922 nan 8.150 nan 0.000 0.492 120 Y N 0.702 120.671 120.300 -0.552 0.000 2.114 120 Y HA -0.315 4.235 4.550 -0.000 0.000 0.282 120 Y C 2.501 178.151 175.900 -0.416 0.000 1.165 120 Y CA 2.884 60.400 58.100 -0.973 0.000 1.148 120 Y CB -0.099 38.023 38.460 -0.564 0.000 0.972 120 Y HN 0.722 nan 8.280 nan 0.000 0.504 121 Q N -0.407 119.208 119.800 -0.308 0.000 2.152 121 Q HA -0.187 4.153 4.340 -0.000 0.000 0.206 121 Q C 2.285 178.121 176.000 -0.273 0.000 0.985 121 Q CA 1.910 57.559 55.803 -0.258 0.000 0.863 121 Q CB -1.168 27.526 28.738 -0.074 0.000 0.904 121 Q HN 0.480 nan 8.270 nan 0.000 0.422 122 S N 0.866 116.421 115.700 -0.242 0.000 2.368 122 S HA -0.065 4.405 4.470 -0.000 0.000 0.224 122 S C 1.528 176.010 174.600 -0.196 0.000 1.029 122 S CA 0.941 59.036 58.200 -0.175 0.000 0.988 122 S CB -0.439 62.686 63.200 -0.125 0.000 0.838 122 S HN 0.428 nan 8.310 nan 0.000 0.462 123 F N 2.601 122.266 119.950 -0.474 0.000 2.069 123 F HA -0.145 4.382 4.527 -0.000 0.000 0.298 123 F C 2.400 177.995 175.800 -0.342 0.000 1.113 123 F CA 2.032 59.803 58.000 -0.382 0.000 1.214 123 F CB -0.602 38.029 39.000 -0.614 0.000 0.978 123 F HN 0.223 nan 8.300 nan 0.000 0.474 124 E N -0.285 119.608 120.200 -0.512 0.000 2.070 124 E HA -0.351 3.999 4.350 -0.000 0.000 0.197 124 E C 2.200 178.665 176.600 -0.225 0.000 1.004 124 E CA 1.711 57.907 56.400 -0.340 0.000 0.805 124 E CB -0.263 29.189 29.700 -0.414 0.000 0.744 124 E HN 0.471 nan 8.360 nan 0.000 0.451 125 Q N -0.019 119.644 119.800 -0.229 0.000 2.084 125 Q HA -0.111 4.229 4.340 -0.000 0.000 0.202 125 Q C 2.121 178.003 176.000 -0.197 0.000 0.978 125 Q CA 1.463 57.166 55.803 -0.167 0.000 0.844 125 Q CB -0.057 28.604 28.738 -0.127 0.000 0.898 125 Q HN 0.223 nan 8.270 nan 0.000 0.426 126 V N -0.897 118.866 119.914 -0.252 0.000 2.307 126 V HA -0.201 3.919 4.120 -0.000 0.000 0.245 126 V C 2.126 177.952 176.094 -0.447 0.000 1.045 126 V CA 1.451 63.582 62.300 -0.281 0.000 1.024 126 V CB -0.577 31.122 31.823 -0.207 0.000 0.651 126 V HN 0.167 nan 8.190 nan 0.000 0.449 127 V N 0.689 120.234 119.914 -0.616 0.000 2.392 127 V HA -0.307 3.813 4.120 -0.000 0.000 0.249 127 V C 2.092 177.984 176.094 -0.336 0.000 1.059 127 V CA 2.316 64.186 62.300 -0.716 0.000 1.051 127 V CB -1.176 29.977 31.823 -1.116 0.000 0.658 127 V HN 0.642 nan 8.190 nan 0.000 0.455 128 N N -0.166 118.441 118.700 -0.154 0.000 2.258 128 N HA -0.207 4.533 4.740 -0.000 0.000 0.187 128 N C 1.737 177.196 175.510 -0.085 0.000 1.012 128 N CA 1.032 54.080 53.050 -0.004 0.000 0.870 128 N CB -0.094 38.346 38.487 -0.079 0.000 0.977 128 N HN 0.520 nan 8.380 nan 0.000 0.434 129 E N 1.013 121.094 120.200 -0.198 0.000 2.160 129 E HA -0.158 4.192 4.350 -0.000 0.000 0.195 129 E C 1.948 178.384 176.600 -0.274 0.000 0.991 129 E CA 0.721 56.997 56.400 -0.207 0.000 0.810 129 E CB -0.209 29.358 29.700 -0.223 0.000 0.742 129 E HN 0.519 nan 8.360 nan 0.000 0.466 130 L N -0.619 120.333 121.223 -0.451 0.000 2.376 130 L HA -0.067 4.273 4.340 -0.000 0.000 0.219 130 L C 1.029 177.378 176.870 -0.869 0.000 1.133 130 L CA 0.569 54.983 54.840 -0.710 0.000 0.816 130 L CB -0.137 41.286 42.059 -1.060 0.000 0.933 130 L HN 0.010 nan 8.230 nan 0.000 0.449 131 F N -0.736 119.103 119.950 -0.185 0.000 2.791 131 F HA 0.196 4.723 4.527 -0.000 0.000 0.308 131 F C 1.879 177.583 175.800 -0.160 0.000 1.138 131 F CA -0.600 57.288 58.000 -0.186 0.000 1.294 131 F CB -0.247 38.632 39.000 -0.201 0.000 0.975 131 F HN -0.036 nan 8.300 nan 0.000 0.512 132 R N -0.506 119.964 120.500 -0.050 0.000 2.152 132 R HA -0.080 4.260 4.340 -0.000 0.000 0.232 132 R C -0.014 176.264 176.300 -0.037 0.000 1.117 132 R CA 1.734 57.806 56.100 -0.047 0.000 0.981 132 R CB -0.298 29.963 30.300 -0.065 0.000 0.870 132 R HN 0.091 nan 8.270 nan 0.000 0.451 133 D N 0.684 121.059 120.400 -0.042 0.000 2.463 133 D HA 0.228 4.868 4.640 -0.000 0.000 0.224 133 D C 0.435 176.712 176.300 -0.038 0.000 1.174 133 D CA 0.867 54.846 54.000 -0.036 0.000 0.829 133 D CB 0.891 41.669 40.800 -0.037 0.000 0.993 133 D HN 0.498 nan 8.370 nan 0.000 0.497 134 G N -0.078 108.707 108.800 -0.025 0.000 2.757 134 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.638 134 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.638 134 G C -0.396 174.449 174.900 -0.092 0.000 1.344 134 G CA -0.736 44.325 45.100 -0.064 0.000 0.855 134 G HN 0.096 nan 8.290 nan 0.000 0.537 135 V N 1.821 121.518 119.914 -0.362 0.000 2.644 135 V HA 0.713 4.833 4.120 -0.000 0.000 0.295 135 V C 0.443 175.785 176.094 -1.254 0.000 1.053 135 V CA 0.304 62.185 62.300 -0.698 0.000 0.987 135 V CB 1.394 32.562 31.823 -1.093 0.000 1.006 135 V HN 1.520 nan 8.190 nan 0.000 0.472 136 N N 1.337 119.413 118.700 -1.041 0.000 2.927 136 N HA 0.255 4.995 4.740 -0.000 0.000 0.248 136 N C -0.185 174.962 175.510 -0.605 0.000 1.443 136 N CA -1.023 51.416 53.050 -1.019 0.000 0.870 136 N CB 0.587 38.886 38.487 -0.313 0.000 1.444 136 N HN 0.422 nan 8.380 nan 0.000 0.519 137 W N -0.105 121.177 121.300 -0.030 0.000 2.338 137 W HA 0.048 4.708 4.660 0.000 0.000 0.304 137 W C 2.261 178.916 176.519 0.227 0.000 1.212 137 W CA 1.248 58.742 57.345 0.247 0.000 1.264 137 W CB -0.425 29.377 29.460 0.570 0.000 1.142 137 W HN 0.799 nan 8.180 nan 0.000 0.512 138 G N 0.054 109.110 108.800 0.426 0.000 2.432 138 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.219 138 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.219 138 G C 1.468 176.404 174.900 0.060 0.000 1.135 138 G CA 0.920 46.196 45.100 0.294 0.000 0.767 138 G HN 0.134 nan 8.290 nan 0.000 0.550 139 R N -0.270 120.228 120.500 -0.004 0.000 2.115 139 R HA 0.217 4.557 4.340 -0.000 0.000 0.226 139 R C 2.519 178.826 176.300 0.013 0.000 1.100 139 R CA 0.489 56.502 56.100 -0.146 0.000 0.980 139 R CB -0.290 29.873 30.300 -0.229 0.000 0.875 139 R HN 0.412 nan 8.270 nan 0.000 0.445 140 I N -0.414 120.262 120.570 0.177 0.000 2.252 140 I HA -0.260 3.910 4.170 -0.000 0.000 0.245 140 I C 1.832 178.163 176.117 0.357 0.000 1.102 140 I CA 1.032 62.517 61.300 0.308 0.000 1.385 140 I CB -0.151 37.994 38.000 0.241 0.000 1.064 140 I HN -0.022 nan 8.210 nan 0.000 0.414 141 V N 1.067 121.094 119.914 0.188 0.000 2.343 141 V HA -0.309 3.811 4.120 -0.000 0.000 0.247 141 V C 2.706 178.671 176.094 -0.216 0.000 1.051 141 V CA 1.990 64.313 62.300 0.038 0.000 1.036 141 V CB -1.074 30.741 31.823 -0.013 0.000 0.654 141 V HN 0.502 nan 8.190 nan 0.000 0.451 142 A N -0.220 122.333 122.820 -0.445 0.000 1.933 142 A HA -0.242 4.078 4.320 -0.000 0.000 0.218 142 A C 2.102 179.555 177.584 -0.218 0.000 1.175 142 A CA 1.985 53.679 52.037 -0.571 0.000 0.628 142 A CB -0.716 18.034 19.000 -0.418 0.000 0.814 142 A HN 0.567 nan 8.150 nan 0.000 0.444 143 F N -0.169 119.627 119.950 -0.256 0.000 2.095 143 F HA -0.184 4.343 4.527 0.000 0.000 0.298 143 F C 1.836 177.518 175.800 -0.196 0.000 1.104 143 F CA 1.789 59.650 58.000 -0.230 0.000 1.232 143 F CB -0.533 38.413 39.000 -0.090 0.000 0.987 143 F HN 0.195 nan 8.300 nan 0.000 0.475 144 F N 0.142 119.855 119.950 -0.396 0.000 2.146 144 F HA -0.142 4.385 4.527 0.000 0.000 0.298 144 F C 3.072 178.679 175.800 -0.321 0.000 1.096 144 F CA 1.738 59.350 58.000 -0.646 0.000 1.275 144 F CB -1.311 37.060 39.000 -1.050 0.000 1.008 144 F HN 0.104 nan 8.300 nan 0.000 0.480 145 S N -0.250 115.501 115.700 0.084 0.000 2.382 145 S HA -0.257 4.213 4.470 -0.000 0.000 0.228 145 S C 2.097 176.905 174.600 0.348 0.000 1.027 145 S CA 1.256 59.739 58.200 0.472 0.000 0.991 145 S CB -0.738 62.847 63.200 0.642 0.000 0.823 145 S HN 0.344 nan 8.310 nan 0.000 0.469 146 F N 2.219 121.993 119.950 -0.293 0.000 2.102 146 F HA 0.110 4.637 4.527 -0.000 0.000 0.298 146 F C 2.256 177.911 175.800 -0.243 0.000 1.105 146 F CA 1.571 59.148 58.000 -0.706 0.000 1.239 146 F CB -1.118 37.156 39.000 -1.211 0.000 0.991 146 F HN 0.251 nan 8.300 nan 0.000 0.474 147 G N -0.333 108.268 108.800 -0.332 0.000 2.442 147 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.219 147 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.219 147 G C 1.935 176.780 174.900 -0.092 0.000 1.141 147 G CA 0.706 45.647 45.100 -0.265 0.000 0.763 147 G HN 0.645 nan 8.290 nan 0.000 0.554 148 G N 1.095 109.966 108.800 0.119 0.000 2.418 148 G HA2 0.033 3.993 3.960 -0.000 0.000 0.217 148 G HA3 0.033 3.993 3.960 -0.000 0.000 0.217 148 G C 2.054 176.996 174.900 0.070 0.000 1.158 148 G CA 1.532 46.748 45.100 0.193 0.000 0.771 148 G HN 0.641 nan 8.290 nan 0.000 0.545 149 A N 0.512 123.371 122.820 0.065 0.000 1.902 149 A HA 0.106 4.426 4.320 -0.000 0.000 0.217 149 A C 2.436 179.968 177.584 -0.086 0.000 1.181 149 A CA 1.213 53.282 52.037 0.055 0.000 0.623 149 A CB -0.400 18.728 19.000 0.213 0.000 0.818 149 A HN 0.355 nan 8.150 nan 0.000 0.443 150 L N -0.872 120.198 121.223 -0.254 0.000 2.083 150 L HA -0.255 4.085 4.340 -0.000 0.000 0.209 150 L C 2.714 179.491 176.870 -0.156 0.000 1.083 150 L CA 1.304 55.995 54.840 -0.248 0.000 0.752 150 L CB -0.630 41.210 42.059 -0.365 0.000 0.899 150 L HN 0.505 nan 8.230 nan 0.000 0.433 151 C N -1.230 117.990 119.300 -0.134 0.000 2.446 151 C HA -0.111 4.349 4.460 -0.000 0.000 0.277 151 C C 2.813 177.678 174.990 -0.209 0.000 1.275 151 C CA 0.306 59.242 59.018 -0.136 0.000 1.727 151 C CB -0.427 27.280 27.740 -0.054 0.000 2.010 151 C HN 0.328 nan 8.230 nan 0.000 0.486 152 V N 0.830 120.616 119.914 -0.214 0.000 2.295 152 V HA -0.261 3.859 4.120 -0.000 0.000 0.246 152 V C 2.486 178.405 176.094 -0.292 0.000 1.049 152 V CA 2.395 64.466 62.300 -0.382 0.000 1.024 152 V CB -0.766 30.938 31.823 -0.199 0.000 0.648 152 V HN 0.631 nan 8.190 nan 0.000 0.447 153 E N 0.024 120.138 120.200 -0.143 0.000 2.085 153 E HA -0.226 4.124 4.350 -0.000 0.000 0.194 153 E C 2.315 178.858 176.600 -0.094 0.000 0.994 153 E CA 1.718 58.070 56.400 -0.079 0.000 0.801 153 E CB -0.130 29.550 29.700 -0.032 0.000 0.743 153 E HN 0.593 nan 8.360 nan 0.000 0.453 154 S N -0.144 115.484 115.700 -0.121 0.000 2.370 154 S HA -0.143 4.327 4.470 -0.000 0.000 0.226 154 S C 2.001 176.522 174.600 -0.131 0.000 1.033 154 S CA 1.187 59.318 58.200 -0.115 0.000 1.011 154 S CB -0.134 62.983 63.200 -0.139 0.000 0.852 154 S HN 0.166 nan 8.310 nan 0.000 0.457 155 V N 2.251 122.045 119.914 -0.199 0.000 2.358 155 V HA -0.147 3.973 4.120 -0.000 0.000 0.246 155 V C 1.955 177.988 176.094 -0.101 0.000 1.047 155 V CA 1.665 63.849 62.300 -0.193 0.000 1.035 155 V CB -0.658 30.948 31.823 -0.362 0.000 0.658 155 V HN 0.357 nan 8.190 nan 0.000 0.452 156 D N 0.146 120.484 120.400 -0.103 0.000 2.263 156 D HA -0.115 4.525 4.640 -0.000 0.000 0.208 156 D C 1.879 178.181 176.300 0.003 0.000 0.971 156 D CA 1.063 55.064 54.000 0.003 0.000 0.867 156 D CB -0.116 40.696 40.800 0.020 0.000 0.929 156 D HN 0.440 nan 8.370 nan 0.000 0.492 157 K N 0.609 120.996 120.400 -0.021 0.000 2.410 157 K HA 0.036 4.356 4.320 -0.000 0.000 0.200 157 K C -0.201 176.389 176.600 -0.018 0.000 1.023 157 K CA -0.116 56.165 56.287 -0.010 0.000 1.149 157 K CB 0.862 33.358 32.500 -0.006 0.000 0.859 157 K HN -0.161 nan 8.250 nan 0.000 0.514 158 E N 0.234 120.418 120.200 -0.026 0.000 2.389 158 E HA -0.210 4.140 4.350 -0.000 0.000 0.243 158 E C -0.346 176.226 176.600 -0.046 0.000 1.154 158 E CA 0.990 57.371 56.400 -0.032 0.000 0.723 158 E CB -1.437 28.252 29.700 -0.019 0.000 1.261 158 E HN 0.439 nan 8.360 nan 0.000 0.390 159 M N 0.109 119.670 119.600 -0.064 0.000 3.004 159 M HA 0.044 4.524 4.480 -0.000 0.000 0.365 159 M C 1.528 177.760 176.300 -0.114 0.000 1.317 159 M CA -0.304 54.950 55.300 -0.076 0.000 0.821 159 M CB 0.758 33.320 32.600 -0.064 0.000 1.387 159 M HN -0.059 nan 8.290 nan 0.000 0.501 160 Q N -0.152 119.576 119.800 -0.120 0.000 2.368 160 Q HA -0.110 4.230 4.340 -0.000 0.000 0.210 160 Q C 1.708 177.595 176.000 -0.189 0.000 0.982 160 Q CA 1.345 57.052 55.803 -0.160 0.000 0.884 160 Q CB -0.898 27.753 28.738 -0.145 0.000 0.933 160 Q HN 0.518 nan 8.270 nan 0.000 0.460 161 V N 0.916 120.736 119.914 -0.157 0.000 2.913 161 V HA -0.140 3.980 4.120 -0.000 0.000 0.260 161 V C 1.972 177.943 176.094 -0.204 0.000 1.098 161 V CA 0.894 63.096 62.300 -0.164 0.000 1.121 161 V CB -0.310 31.441 31.823 -0.121 0.000 0.714 161 V HN 0.338 nan 8.190 nan 0.000 0.487 162 L N -0.144 120.951 121.223 -0.213 0.000 2.418 162 L HA -0.008 4.332 4.340 -0.000 0.000 0.218 162 L C 2.485 179.166 176.870 -0.315 0.000 1.125 162 L CA 1.068 55.745 54.840 -0.272 0.000 0.835 162 L CB -0.550 41.374 42.059 -0.225 0.000 0.953 162 L HN 0.449 nan 8.230 nan 0.000 0.454 163 V N -2.541 117.196 119.914 -0.295 0.000 2.287 163 V HA -0.261 3.859 4.120 -0.000 0.000 0.248 163 V C 2.668 178.598 176.094 -0.274 0.000 1.053 163 V CA 2.092 64.206 62.300 -0.310 0.000 1.027 163 V CB -1.296 30.259 31.823 -0.445 0.000 0.646 163 V HN 0.551 nan 8.190 nan 0.000 0.447 164 S N 0.709 116.220 115.700 -0.316 0.000 2.402 164 S HA -0.234 4.236 4.470 -0.000 0.000 0.229 164 S C 2.227 176.721 174.600 -0.175 0.000 1.021 164 S CA 1.527 59.648 58.200 -0.132 0.000 0.974 164 S CB -0.704 62.420 63.200 -0.128 0.000 0.800 164 S HN 0.705 nan 8.310 nan 0.000 0.484 165 R N 0.867 121.154 120.500 -0.355 0.000 2.073 165 R HA 0.138 4.478 4.340 -0.000 0.000 0.229 165 R C 2.290 178.067 176.300 -0.871 0.000 1.120 165 R CA 1.435 57.154 56.100 -0.636 0.000 0.967 165 R CB -0.423 29.406 30.300 -0.785 0.000 0.862 165 R HN 0.495 nan 8.270 nan 0.000 0.436 166 I N 0.939 121.117 120.570 -0.654 0.000 2.208 166 I HA -0.273 3.897 4.170 -0.000 0.000 0.245 166 I C 2.553 178.545 176.117 -0.209 0.000 1.097 166 I CA 1.350 62.367 61.300 -0.472 0.000 1.363 166 I CB -0.385 37.458 38.000 -0.261 0.000 1.051 166 I HN 0.313 nan 8.210 nan 0.000 0.413 167 A N 0.717 123.504 122.820 -0.054 0.000 1.908 167 A HA -0.218 4.102 4.320 -0.000 0.000 0.218 167 A C 2.539 180.155 177.584 0.054 0.000 1.181 167 A CA 2.037 54.125 52.037 0.085 0.000 0.627 167 A CB -0.876 18.279 19.000 0.259 0.000 0.818 167 A HN 0.451 nan 8.150 nan 0.000 0.445 168 A N -1.387 121.418 122.820 -0.024 0.000 1.902 168 A HA -0.129 4.191 4.320 -0.000 0.000 0.217 168 A C 1.972 179.649 177.584 0.154 0.000 1.181 168 A CA 1.484 53.533 52.037 0.021 0.000 0.623 168 A CB -0.790 18.177 19.000 -0.054 0.000 0.818 168 A HN 0.727 nan 8.150 nan 0.000 0.443 169 W N -0.285 120.969 121.300 -0.076 0.000 2.358 169 W HA -0.078 4.582 4.660 -0.000 0.000 0.303 169 W C 2.426 179.075 176.519 0.216 0.000 1.208 169 W CA 0.978 58.305 57.345 -0.031 0.000 1.274 169 W CB -1.126 28.044 29.460 -0.483 0.000 1.138 169 W HN 0.306 nan 8.180 nan 0.000 0.515 170 M N -0.105 119.714 119.600 0.365 0.000 2.117 170 M HA -0.153 4.327 4.480 -0.000 0.000 0.262 170 M C 2.367 178.980 176.300 0.522 0.000 1.065 170 M CA 2.113 57.748 55.300 0.558 0.000 1.114 170 M CB -0.848 31.884 32.600 0.218 0.000 1.361 170 M HN -0.068 nan 8.290 nan 0.000 0.408 171 A N -0.204 122.801 122.820 0.310 0.000 1.902 171 A HA -0.156 4.164 4.320 -0.000 0.000 0.217 171 A C 2.186 179.887 177.584 0.195 0.000 1.181 171 A CA 2.269 54.441 52.037 0.225 0.000 0.623 171 A CB -1.151 17.931 19.000 0.138 0.000 0.818 171 A HN 0.458 nan 8.150 nan 0.000 0.443 172 T N -1.818 112.849 114.554 0.188 0.000 2.708 172 T HA -0.150 4.200 4.350 -0.000 0.000 0.266 172 T C 1.816 176.605 174.700 0.149 0.000 1.037 172 T CA 1.678 63.820 62.100 0.069 0.000 1.146 172 T CB -0.403 68.377 68.868 -0.146 0.000 0.865 172 T HN 0.548 nan 8.240 nan 0.000 0.435 173 Y N 1.243 121.719 120.300 0.294 0.000 2.181 173 Y HA 0.008 4.558 4.550 0.000 0.000 0.288 173 Y C 2.135 178.032 175.900 -0.005 0.000 1.146 173 Y CA 0.848 59.127 58.100 0.298 0.000 1.164 173 Y CB -0.387 38.402 38.460 0.549 0.000 0.982 173 Y HN 0.107 nan 8.280 nan 0.000 0.515 174 L N 0.005 121.347 121.223 0.198 0.000 1.994 174 L HA -0.300 4.040 4.340 -0.000 0.000 0.208 174 L C 1.957 178.826 176.870 -0.002 0.000 1.071 174 L CA 1.855 56.707 54.840 0.020 0.000 0.745 174 L CB -0.544 41.622 42.059 0.178 0.000 0.892 174 L HN 0.309 nan 8.230 nan 0.000 0.431 175 N N -0.108 118.610 118.700 0.031 0.000 2.166 175 N HA -0.214 4.526 4.740 -0.000 0.000 0.186 175 N C 1.400 176.847 175.510 -0.105 0.000 1.019 175 N CA 1.679 54.724 53.050 -0.007 0.000 0.856 175 N CB -0.306 38.183 38.487 0.004 0.000 0.993 175 N HN 0.451 nan 8.380 nan 0.000 0.426 176 D N -0.377 119.899 120.400 -0.206 0.000 2.146 176 D HA -0.038 4.602 4.640 -0.000 0.000 0.209 176 D C 1.497 177.518 176.300 -0.466 0.000 0.973 176 D CA 1.338 55.111 54.000 -0.379 0.000 0.860 176 D CB -0.051 40.419 40.800 -0.551 0.000 1.015 176 D HN 0.356 nan 8.370 nan 0.000 0.465 177 H N -1.279 117.534 119.070 -0.429 0.000 2.520 177 H HA 0.309 4.865 4.556 -0.000 0.000 0.279 177 H C 1.643 176.692 175.328 -0.466 0.000 0.990 177 H CA 0.371 56.102 56.048 -0.527 0.000 1.288 177 H CB 0.747 29.953 29.762 -0.928 0.000 1.446 177 H HN 0.090 nan 8.280 nan 0.000 0.538 178 L N -0.207 120.836 121.223 -0.300 0.000 2.425 178 L HA 0.043 4.383 4.340 -0.000 0.000 0.215 178 L C 2.033 178.831 176.870 -0.120 0.000 1.065 178 L CA 0.216 54.883 54.840 -0.289 0.000 0.842 178 L CB 0.090 41.925 42.059 -0.373 0.000 1.033 178 L HN 0.127 nan 8.230 nan 0.000 0.474 179 E N 0.882 121.044 120.200 -0.063 0.000 2.118 179 E HA -0.179 4.171 4.350 -0.000 0.000 0.195 179 E C -0.370 176.205 176.600 -0.041 0.000 0.992 179 E CA 1.473 57.868 56.400 -0.008 0.000 0.804 179 E CB -1.222 28.499 29.700 0.035 0.000 0.741 179 E HN 0.355 nan 8.360 nan 0.000 0.458 180 P HA -0.177 nan 4.420 nan 0.000 0.214 180 P C 1.246 178.513 177.300 -0.055 0.000 1.163 180 P CA 1.339 64.408 63.100 -0.053 0.000 0.889 180 P CB -0.315 31.354 31.700 -0.052 0.000 0.790 181 W N -0.049 121.117 121.300 -0.224 0.000 2.381 181 W HA -0.084 4.575 4.660 -0.000 0.000 0.301 181 W C 2.008 178.333 176.519 -0.322 0.000 1.205 181 W CA 1.113 58.298 57.345 -0.266 0.000 1.285 181 W CB -0.652 28.614 29.460 -0.324 0.000 1.133 181 W HN -0.212 nan 8.180 nan 0.000 0.521 182 I N 0.534 121.055 120.570 -0.081 0.000 2.163 182 I HA -0.368 3.802 4.170 -0.000 0.000 0.243 182 I C 2.500 178.452 176.117 -0.274 0.000 1.085 182 I CA 1.278 62.416 61.300 -0.269 0.000 1.347 182 I CB -0.707 37.114 38.000 -0.299 0.000 1.044 182 I HN 0.011 nan 8.210 nan 0.000 0.408 183 Q N 0.197 119.889 119.800 -0.180 0.000 2.226 183 Q HA -0.235 4.105 4.340 -0.000 0.000 0.204 183 Q C 1.937 177.832 176.000 -0.176 0.000 0.975 183 Q CA 1.280 57.010 55.803 -0.123 0.000 0.866 183 Q CB -0.317 28.382 28.738 -0.065 0.000 0.915 183 Q HN 0.452 nan 8.270 nan 0.000 0.440 184 E N 0.581 120.608 120.200 -0.289 0.000 2.371 184 E HA -0.049 4.301 4.350 -0.000 0.000 0.194 184 E C 0.063 176.416 176.600 -0.410 0.000 1.012 184 E CA 0.540 56.748 56.400 -0.319 0.000 0.860 184 E CB 0.112 29.603 29.700 -0.348 0.000 0.811 184 E HN 0.239 nan 8.360 nan 0.000 0.502 185 N N -0.911 117.449 118.700 -0.567 0.000 2.328 185 N HA 0.332 5.072 4.740 -0.000 0.000 0.247 185 N C 0.148 175.604 175.510 -0.089 0.000 1.165 185 N CA 0.446 53.200 53.050 -0.493 0.000 0.873 185 N CB 1.490 39.297 38.487 -1.133 0.000 1.125 185 N HN 0.194 nan 8.380 nan 0.000 0.513 186 G N -0.980 107.789 108.800 -0.052 0.000 2.231 186 G HA2 0.011 3.971 3.960 -0.000 0.000 0.206 186 G HA3 0.011 3.971 3.960 -0.000 0.000 0.206 186 G C 0.551 175.498 174.900 0.078 0.000 0.996 186 G CA -0.072 45.057 45.100 0.048 0.000 0.645 186 G HN 0.770 nan 8.290 nan 0.000 0.498 187 G N -1.313 107.528 108.800 0.069 0.000 2.782 187 G HA2 -0.117 3.843 3.960 -0.000 0.000 0.228 187 G HA3 -0.117 3.843 3.960 -0.000 0.000 0.228 187 G C 0.528 175.493 174.900 0.109 0.000 1.372 187 G CA 0.459 45.593 45.100 0.058 0.000 0.862 187 G HN 1.035 nan 8.290 nan 0.000 0.547 188 W N -0.105 121.324 121.300 0.215 0.000 2.611 188 W HA 0.107 4.767 4.660 -0.000 0.000 0.251 188 W C 2.207 178.823 176.519 0.161 0.000 1.265 188 W CA 0.849 58.319 57.345 0.208 0.000 1.295 188 W CB 0.075 29.616 29.460 0.135 0.000 1.129 188 W HN 0.571 nan 8.180 nan 0.000 0.630 189 D N -0.589 119.970 120.400 0.265 0.000 2.117 189 D HA -0.130 4.510 4.640 -0.000 0.000 0.198 189 D C 1.973 178.318 176.300 0.075 0.000 0.982 189 D CA 1.774 55.867 54.000 0.155 0.000 0.828 189 D CB -0.488 40.376 40.800 0.106 0.000 0.967 189 D HN 0.072 nan 8.370 nan 0.000 0.464 190 T N 0.692 115.269 114.554 0.039 0.000 2.821 190 T HA -0.137 4.213 4.350 -0.000 0.000 0.267 190 T C 1.672 176.199 174.700 -0.288 0.000 1.046 190 T CA 0.480 62.536 62.100 -0.073 0.000 1.139 190 T CB -0.351 68.531 68.868 0.025 0.000 0.871 190 T HN 0.116 nan 8.240 nan 0.000 0.454 191 F N 2.118 121.747 119.950 -0.535 0.000 2.075 191 F HA -0.139 4.388 4.527 -0.000 0.000 0.297 191 F C 2.202 177.932 175.800 -0.117 0.000 1.113 191 F CA 0.921 58.562 58.000 -0.600 0.000 1.218 191 F CB -0.693 38.108 39.000 -0.332 0.000 0.984 191 F HN -0.086 nan 8.300 nan 0.000 0.472 192 V N 0.795 120.710 119.914 0.001 0.000 2.287 192 V HA -0.336 3.784 4.120 -0.000 0.000 0.248 192 V C 2.429 178.443 176.094 -0.134 0.000 1.053 192 V CA 2.300 64.564 62.300 -0.059 0.000 1.027 192 V CB -0.951 30.919 31.823 0.078 0.000 0.646 192 V HN 0.494 nan 8.190 nan 0.000 0.447 193 E N -0.409 119.726 120.200 -0.108 0.000 2.160 193 E HA -0.261 4.089 4.350 -0.000 0.000 0.195 193 E C 2.060 178.555 176.600 -0.175 0.000 0.991 193 E CA 1.358 57.692 56.400 -0.111 0.000 0.810 193 E CB -0.022 29.631 29.700 -0.079 0.000 0.742 193 E HN 0.471 nan 8.360 nan 0.000 0.466 194 L N -0.810 120.248 121.223 -0.276 0.000 2.298 194 L HA 0.021 4.361 4.340 -0.000 0.000 0.209 194 L C 0.977 177.555 176.870 -0.488 0.000 1.084 194 L CA 1.124 55.735 54.840 -0.381 0.000 0.816 194 L CB 0.183 41.945 42.059 -0.496 0.000 0.967 194 L HN 0.164 nan 8.230 nan 0.000 0.460 195 Y N -1.552 118.446 120.300 -0.504 0.000 2.500 195 Y HA 0.445 4.995 4.550 -0.000 0.000 0.246 195 Y C 1.439 177.158 175.900 -0.301 0.000 1.146 195 Y CA -0.231 57.608 58.100 -0.435 0.000 1.230 195 Y CB -0.211 37.826 38.460 -0.705 0.000 1.214 195 Y HN 0.024 nan 8.280 nan 0.000 0.526 196 G N 0.000 108.723 108.800 -0.129 0.000 5.446 196 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 196 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 196 G CA 0.000 45.056 45.100 -0.073 0.000 0.502 196 G HN 0.000 nan 8.290 nan 0.000 0.925