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 2hse_1_D DATA FIRST_RESID 8 DATA SEQUENCE QVEAIKRGTV IDHIPAQIGF KLLSLFKLTE TDQRITIGLN LPSGEMGRKD DATA SEQUENCE LIKIENTFLS EDQVDQLALY APQATVNRID NYEVVGKSRP SLPERIDNVL DATA SEQUENCE VCPNSNCISH AEPVSSSFAV RKRANDIALK CKYCEKEFSH NVVLAN 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 8 Q HA 0.000 nan 4.340 nan 0.000 0.214 8 Q C 0.000 176.011 176.000 0.018 0.000 1.003 8 Q CA 0.000 55.818 55.803 0.025 0.000 1.022 8 Q CB 0.000 28.756 28.738 0.031 0.000 1.108 9 V N 2.169 122.094 119.914 0.019 0.000 3.478 9 V HA 0.164 4.284 4.120 -0.000 0.000 0.323 9 V C -0.811 175.290 176.094 0.011 0.000 1.241 9 V CA 1.209 63.516 62.300 0.011 0.000 1.274 9 V CB -0.893 30.933 31.823 0.005 0.000 1.115 9 V HN 0.507 nan 8.190 nan 0.000 0.424 10 E N -0.410 119.800 120.200 0.017 0.000 3.336 10 E HA -0.110 4.240 4.350 -0.000 0.000 0.208 10 E C 0.067 176.691 176.600 0.039 0.000 1.250 10 E CA 0.484 56.896 56.400 0.020 0.000 0.850 10 E CB -1.424 28.284 29.700 0.012 0.000 1.115 10 E HN 0.677 nan 8.360 nan 0.000 0.421 11 A N 2.087 124.946 122.820 0.064 0.000 2.250 11 A HA 0.842 5.162 4.320 -0.000 0.000 0.283 11 A C 0.406 178.089 177.584 0.165 0.000 1.206 11 A CA -0.185 51.912 52.037 0.100 0.000 0.840 11 A CB 0.570 19.643 19.000 0.122 0.000 1.220 11 A HN 0.524 nan 8.150 nan 0.000 0.505 12 I N -3.167 117.498 120.570 0.159 0.000 2.692 12 I HA 0.420 4.589 4.170 -0.000 0.000 0.293 12 I C 0.282 176.356 176.117 -0.072 0.000 1.200 12 I CA -0.890 60.498 61.300 0.147 0.000 1.036 12 I CB 0.638 38.669 38.000 0.052 0.000 1.258 12 I HN 0.883 nan 8.210 nan 0.000 0.421 13 K N 2.728 122.832 120.400 -0.494 0.000 2.591 13 K HA -0.218 4.102 4.320 -0.000 0.000 0.198 13 K C 0.839 177.251 176.600 -0.314 0.000 0.669 13 K CA 2.135 57.950 56.287 -0.786 0.000 0.849 13 K CB -0.207 31.949 32.500 -0.574 0.000 0.272 13 K HN 0.632 nan 8.250 nan 0.000 1.056 14 R N 0.207 120.594 120.500 -0.188 0.000 2.524 14 R HA 0.399 4.739 4.340 -0.000 0.000 0.236 14 R C 0.564 176.774 176.300 -0.150 0.000 1.240 14 R CA 0.517 56.579 56.100 -0.064 0.000 1.111 14 R CB 0.639 30.953 30.300 0.023 0.000 1.436 14 R HN 0.824 nan 8.270 nan 0.000 0.573 15 G N -0.608 107.993 108.800 -0.331 0.000 2.466 15 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.316 15 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.316 15 G C -1.003 173.536 174.900 -0.602 0.000 1.270 15 G CA -0.132 44.604 45.100 -0.606 0.000 0.982 15 G HN 0.701 nan 8.290 nan 0.000 0.506 16 T N -1.794 112.502 114.554 -0.430 0.000 2.933 16 T HA 0.624 4.974 4.350 -0.000 0.000 0.305 16 T C -0.858 173.774 174.700 -0.113 0.000 1.092 16 T CA 0.141 62.109 62.100 -0.219 0.000 1.008 16 T CB 1.751 70.500 68.868 -0.199 0.000 1.102 16 T HN 1.472 nan 8.240 nan 0.000 0.469 17 V N 5.837 125.726 119.914 -0.043 0.000 2.435 17 V HA 0.549 4.669 4.120 -0.000 0.000 0.290 17 V C -0.057 176.041 176.094 0.008 0.000 1.030 17 V CA -0.796 61.495 62.300 -0.016 0.000 0.881 17 V CB 1.498 33.324 31.823 0.005 0.000 0.983 17 V HN 0.803 nan 8.190 nan 0.000 0.445 18 I N 3.992 124.568 120.570 0.011 0.000 2.371 18 I HA 0.402 4.572 4.170 -0.000 0.000 0.282 18 I C -0.452 175.694 176.117 0.049 0.000 1.031 18 I CA -0.246 61.074 61.300 0.034 0.000 1.180 18 I CB 1.204 39.219 38.000 0.025 0.000 1.336 18 I HN 0.519 nan 8.210 nan 0.000 0.467 19 D N 3.871 124.323 120.400 0.088 0.000 2.326 19 D HA 0.332 4.972 4.640 -0.000 0.000 0.251 19 D C 0.133 176.540 176.300 0.179 0.000 1.023 19 D CA -0.161 53.883 54.000 0.074 0.000 0.966 19 D CB 0.714 41.564 40.800 0.083 0.000 1.156 19 D HN 0.545 nan 8.370 nan 0.000 0.494 20 H N -0.481 118.608 119.070 0.032 0.000 2.903 20 H HA -0.138 4.418 4.556 0.000 0.000 0.285 20 H C -0.209 175.146 175.328 0.045 0.000 1.231 20 H CA 0.274 56.343 56.048 0.035 0.000 1.135 20 H CB -1.442 28.339 29.762 0.032 0.000 1.328 20 H HN 0.237 nan 8.280 nan 0.000 0.388 21 I N 1.037 121.672 120.570 0.109 0.000 2.529 21 I HA 0.136 4.306 4.170 -0.000 0.000 0.284 21 I C -1.642 174.530 176.117 0.092 0.000 1.082 21 I CA -2.283 59.082 61.300 0.108 0.000 1.406 21 I CB 0.241 38.298 38.000 0.095 0.000 1.405 21 I HN -0.063 nan 8.210 nan 0.000 0.548 22 P HA 0.113 nan 4.420 nan 0.000 0.271 22 P C -0.430 176.909 177.300 0.065 0.000 1.216 22 P CA -0.307 62.836 63.100 0.072 0.000 0.776 22 P CB 0.610 32.348 31.700 0.064 0.000 0.881 23 A N 3.469 126.319 122.820 0.049 0.000 2.567 23 A HA -0.002 4.318 4.320 -0.000 0.000 0.240 23 A C 0.854 178.468 177.584 0.050 0.000 1.053 23 A CA 0.531 52.594 52.037 0.044 0.000 0.755 23 A CB -0.537 18.480 19.000 0.028 0.000 0.978 23 A HN 0.656 nan 8.150 nan 0.000 0.507 24 Q N -0.191 119.647 119.800 0.064 0.000 2.311 24 Q HA -0.193 4.147 4.340 -0.000 0.000 0.178 24 Q C 0.852 176.921 176.000 0.114 0.000 0.596 24 Q CA 1.740 57.591 55.803 0.080 0.000 1.377 24 Q CB -1.600 27.167 28.738 0.048 0.000 1.372 24 Q HN 0.820 nan 8.270 nan 0.000 0.896 25 I N -1.188 119.448 120.570 0.111 0.000 3.265 25 I HA 0.041 4.211 4.170 -0.000 0.000 0.282 25 I C 2.332 178.549 176.117 0.167 0.000 1.207 25 I CA 1.384 62.767 61.300 0.139 0.000 1.449 25 I CB -1.168 36.908 38.000 0.127 0.000 1.121 25 I HN 0.226 nan 8.210 nan 0.000 0.442 26 G N 1.351 110.241 108.800 0.150 0.000 2.545 26 G HA2 -0.351 3.609 3.960 -0.000 0.000 0.217 26 G HA3 -0.351 3.609 3.960 -0.000 0.000 0.217 26 G C 1.711 176.708 174.900 0.161 0.000 1.218 26 G CA 0.849 46.035 45.100 0.144 0.000 0.787 26 G HN 0.354 nan 8.290 nan 0.000 0.571 27 F N 1.351 121.331 119.950 0.050 0.000 2.250 27 F HA 0.024 4.551 4.527 -0.000 0.000 0.301 27 F C 2.596 178.423 175.800 0.045 0.000 1.077 27 F CA 1.686 59.710 58.000 0.040 0.000 1.348 27 F CB 0.068 39.084 39.000 0.026 0.000 1.040 27 F HN 0.044 nan 8.300 nan 0.000 0.509 28 K N 0.177 120.582 120.400 0.008 0.000 2.362 28 K HA -0.087 4.233 4.320 -0.000 0.000 0.200 28 K C 1.893 178.426 176.600 -0.112 0.000 1.046 28 K CA 0.930 57.176 56.287 -0.069 0.000 0.952 28 K CB -0.078 32.488 32.500 0.111 0.000 0.753 28 K HN 0.393 nan 8.250 nan 0.000 0.466 29 L N 0.341 121.541 121.223 -0.039 0.000 2.102 29 L HA -0.134 4.206 4.340 -0.000 0.000 0.202 29 L C 2.018 178.872 176.870 -0.026 0.000 1.076 29 L CA 0.367 55.214 54.840 0.010 0.000 0.761 29 L CB -0.346 41.772 42.059 0.098 0.000 0.921 29 L HN 0.107 nan 8.230 nan 0.000 0.444 30 L N 0.139 121.302 121.223 -0.100 0.000 2.051 30 L HA -0.236 4.104 4.340 -0.000 0.000 0.214 30 L C 2.787 179.558 176.870 -0.166 0.000 1.076 30 L CA 2.393 57.164 54.840 -0.115 0.000 0.758 30 L CB -1.689 40.285 42.059 -0.143 0.000 0.890 30 L HN 0.466 nan 8.230 nan 0.000 0.433 31 S N -0.215 115.291 115.700 -0.322 0.000 2.315 31 S HA -0.108 4.362 4.470 -0.000 0.000 0.211 31 S C 1.838 176.315 174.600 -0.204 0.000 1.029 31 S CA 0.199 58.229 58.200 -0.284 0.000 0.956 31 S CB -1.104 61.844 63.200 -0.420 0.000 0.918 31 S HN 0.221 nan 8.310 nan 0.000 0.470 32 L N 0.357 121.418 121.223 -0.269 0.000 2.671 32 L HA 0.186 4.526 4.340 -0.000 0.000 0.236 32 L C 0.000 176.525 176.870 -0.575 0.000 1.178 32 L CA 1.270 55.873 54.840 -0.395 0.000 0.829 32 L CB -0.994 40.786 42.059 -0.466 0.000 0.956 32 L HN 0.398 nan 8.230 nan 0.000 0.455 33 F N -0.669 119.204 119.950 -0.129 0.000 2.802 33 F HA 0.251 4.778 4.527 -0.001 0.000 0.346 33 F C 0.666 176.415 175.800 -0.085 0.000 1.229 33 F CA -1.213 56.722 58.000 -0.108 0.000 1.142 33 F CB 0.022 38.949 39.000 -0.121 0.000 1.146 33 F HN -0.094 nan 8.300 nan 0.000 0.510 34 K N 0.403 120.846 120.400 0.071 0.000 2.945 34 K HA -0.245 4.074 4.320 -0.000 0.000 0.248 34 K C 1.198 177.816 176.600 0.030 0.000 0.911 34 K CA 0.519 56.825 56.287 0.031 0.000 0.672 34 K CB -2.141 30.380 32.500 0.036 0.000 1.291 34 K HN 0.495 nan 8.250 nan 0.000 0.483 35 L N 0.283 121.526 121.223 0.033 0.000 2.131 35 L HA -0.139 4.201 4.340 -0.000 0.000 0.210 35 L C 2.214 179.081 176.870 -0.005 0.000 1.092 35 L CA 2.033 56.878 54.840 0.009 0.000 0.759 35 L CB -0.644 41.421 42.059 0.010 0.000 0.903 35 L HN 0.412 nan 8.230 nan 0.000 0.435 36 T N -4.217 110.334 114.554 -0.006 0.000 3.194 36 T HA -0.046 4.304 4.350 -0.000 0.000 0.251 36 T C 0.902 175.601 174.700 -0.000 0.000 1.132 36 T CA 0.019 62.118 62.100 -0.002 0.000 1.028 36 T CB -0.217 68.654 68.868 0.004 0.000 0.976 36 T HN 0.066 nan 8.240 nan 0.000 0.535 37 E N 1.849 122.048 120.200 -0.001 0.000 2.594 37 E HA 0.282 4.631 4.350 -0.000 0.000 0.300 37 E C 0.047 176.645 176.600 -0.002 0.000 1.568 37 E CA -0.135 56.266 56.400 0.001 0.000 1.811 37 E CB -0.436 29.266 29.700 0.004 0.000 1.458 37 E HN 0.497 nan 8.360 nan 0.000 0.470 38 T N -1.344 113.208 114.554 -0.004 0.000 2.749 38 T HA 0.163 4.513 4.350 -0.000 0.000 0.310 38 T C -0.759 173.937 174.700 -0.006 0.000 1.496 38 T CA -0.730 61.365 62.100 -0.007 0.000 1.006 38 T CB 1.013 69.871 68.868 -0.015 0.000 1.457 38 T HN -0.109 nan 8.240 nan 0.000 0.497 39 D N 0.922 121.318 120.400 -0.007 0.000 2.369 39 D HA 0.187 4.827 4.640 -0.000 0.000 0.211 39 D C 0.290 176.584 176.300 -0.010 0.000 1.077 39 D CA 0.256 54.253 54.000 -0.006 0.000 0.842 39 D CB 0.396 41.194 40.800 -0.003 0.000 0.947 39 D HN 0.468 nan 8.370 nan 0.000 0.509 40 Q N 1.301 121.091 119.800 -0.018 0.000 2.296 40 Q HA 0.114 4.453 4.340 -0.000 0.000 0.263 40 Q C 0.399 176.382 176.000 -0.028 0.000 1.026 40 Q CA -0.210 55.576 55.803 -0.028 0.000 0.912 40 Q CB 1.277 29.990 28.738 -0.042 0.000 1.198 40 Q HN 0.011 nan 8.270 nan 0.000 0.407 41 R N 3.719 124.205 120.500 -0.024 0.000 2.730 41 R HA -0.089 4.251 4.340 -0.000 0.000 0.327 41 R C -0.774 175.512 176.300 -0.024 0.000 0.825 41 R CA 0.702 56.791 56.100 -0.018 0.000 1.130 41 R CB -0.178 30.113 30.300 -0.014 0.000 0.883 41 R HN 0.575 nan 8.270 nan 0.000 0.407 42 I N 2.943 123.503 120.570 -0.015 0.000 2.530 42 I HA 0.220 4.390 4.170 -0.000 0.000 0.297 42 I C 0.193 176.308 176.117 -0.003 0.000 1.011 42 I CA -0.667 60.623 61.300 -0.015 0.000 1.107 42 I CB 2.351 40.344 38.000 -0.011 0.000 1.285 42 I HN 0.436 nan 8.210 nan 0.000 0.436 43 T N 6.467 121.019 114.554 -0.004 0.000 2.841 43 T HA 0.705 5.055 4.350 -0.000 0.000 0.283 43 T C -0.549 174.157 174.700 0.011 0.000 1.000 43 T CA -0.328 61.775 62.100 0.005 0.000 0.977 43 T CB 1.163 70.032 68.868 0.003 0.000 0.979 43 T HN 0.276 nan 8.240 nan 0.000 0.446 44 I N 1.623 122.205 120.570 0.020 0.000 2.647 44 I HA 0.701 4.871 4.170 -0.000 0.000 0.295 44 I C 0.232 176.365 176.117 0.027 0.000 1.078 44 I CA -1.107 60.212 61.300 0.031 0.000 1.048 44 I CB 2.556 40.588 38.000 0.054 0.000 1.239 44 I HN 0.735 nan 8.210 nan 0.000 0.421 45 G N 6.059 114.875 108.800 0.027 0.000 2.760 45 G HA2 0.676 4.636 3.960 -0.000 0.000 0.285 45 G HA3 0.676 4.636 3.960 -0.000 0.000 0.285 45 G C -1.162 173.752 174.900 0.024 0.000 1.496 45 G CA -0.356 44.755 45.100 0.018 0.000 1.026 45 G HN 0.379 nan 8.290 nan 0.000 0.536 46 L N 2.089 123.326 121.223 0.024 0.000 2.317 46 L HA 0.416 4.756 4.340 -0.000 0.000 0.281 46 L C 0.208 177.085 176.870 0.012 0.000 1.024 46 L CA -1.090 53.767 54.840 0.027 0.000 0.810 46 L CB 1.482 43.558 42.059 0.029 0.000 1.240 46 L HN 0.570 nan 8.230 nan 0.000 0.427 47 N N 1.900 120.608 118.700 0.014 0.000 2.735 47 N HA -0.173 4.566 4.740 -0.000 0.000 0.248 47 N C -0.639 174.871 175.510 0.000 0.000 1.083 47 N CA 0.665 53.719 53.050 0.007 0.000 0.703 47 N CB -1.197 37.291 38.487 0.001 0.000 1.005 47 N HN 0.485 nan 8.380 nan 0.000 0.550 48 L N 1.172 122.394 121.223 -0.002 0.000 2.397 48 L HA 0.284 4.624 4.340 -0.000 0.000 0.271 48 L C -1.378 175.484 176.870 -0.013 0.000 1.148 48 L CA -1.315 53.519 54.840 -0.010 0.000 0.825 48 L CB 0.317 42.365 42.059 -0.018 0.000 1.117 48 L HN -0.096 nan 8.230 nan 0.000 0.456 49 P HA 0.077 nan 4.420 nan 0.000 0.275 49 P C -0.988 176.301 177.300 -0.018 0.000 1.227 49 P CA -0.278 62.816 63.100 -0.010 0.000 0.781 49 P CB 1.340 33.036 31.700 -0.007 0.000 0.906 50 S N 0.672 116.365 115.700 -0.012 0.000 2.548 50 S HA 0.592 5.062 4.470 -0.000 0.000 0.276 50 S C 0.116 174.721 174.600 0.008 0.000 1.129 50 S CA -0.808 57.383 58.200 -0.016 0.000 0.931 50 S CB 1.253 64.435 63.200 -0.031 0.000 1.068 50 S HN 0.474 nan 8.310 nan 0.000 0.480 51 G N 1.832 110.640 108.800 0.015 0.000 3.343 51 G HA2 0.518 4.478 3.960 -0.000 0.000 0.279 51 G HA3 0.518 4.478 3.960 -0.000 0.000 0.279 51 G C 0.548 175.475 174.900 0.046 0.000 0.919 51 G CA -0.157 44.958 45.100 0.026 0.000 1.812 51 G HN 0.948 nan 8.290 nan 0.000 0.584 52 E N 0.225 120.457 120.200 0.054 0.000 1.292 52 E HA -0.100 4.250 4.350 -0.000 0.000 0.214 52 E C 0.938 177.582 176.600 0.072 0.000 1.047 52 E CA -0.128 56.317 56.400 0.074 0.000 1.073 52 E CB -0.498 29.278 29.700 0.127 0.000 4.695 52 E HN 0.477 nan 8.360 nan 0.000 0.688 53 M N 0.838 120.481 119.600 0.072 0.000 2.300 53 M HA 0.361 4.841 4.480 -0.000 0.000 0.313 53 M C 1.283 177.606 176.300 0.039 0.000 0.988 53 M CA 0.864 56.201 55.300 0.063 0.000 1.012 53 M CB 1.952 34.603 32.600 0.085 0.000 1.586 53 M HN 0.455 nan 8.290 nan 0.000 0.562 54 G N 1.854 110.672 108.800 0.030 0.000 4.365 54 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.214 54 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.214 54 G C 0.287 175.195 174.900 0.013 0.000 1.450 54 G CA -0.156 44.956 45.100 0.019 0.000 0.937 54 G HN 0.386 nan 8.290 nan 0.000 0.625 55 R N 0.444 120.953 120.500 0.015 0.000 2.626 55 R HA 0.619 4.959 4.340 -0.000 0.000 0.274 55 R C -0.944 175.365 176.300 0.014 0.000 1.031 55 R CA -0.469 55.636 56.100 0.009 0.000 0.898 55 R CB 1.984 32.288 30.300 0.008 0.000 1.222 55 R HN 0.658 nan 8.270 nan 0.000 0.455 56 K N -0.002 120.400 120.400 0.004 0.000 2.522 56 K HA 0.506 4.826 4.320 -0.000 0.000 0.275 56 K C -1.390 175.216 176.600 0.009 0.000 1.006 56 K CA -1.024 55.269 56.287 0.010 0.000 0.890 56 K CB 0.987 33.483 32.500 -0.007 0.000 1.475 56 K HN 0.150 nan 8.250 nan 0.000 0.441 57 D N -0.218 120.198 120.400 0.027 0.000 2.326 57 D HA 0.637 5.277 4.640 -0.000 0.000 0.248 57 D C -0.977 175.336 176.300 0.022 0.000 1.001 57 D CA -0.467 53.554 54.000 0.035 0.000 0.961 57 D CB 1.761 42.602 40.800 0.068 0.000 1.183 57 D HN 0.448 nan 8.370 nan 0.000 0.502 58 L N 0.745 121.982 121.223 0.024 0.000 2.565 58 L HA 0.416 4.755 4.340 -0.000 0.000 0.261 58 L C -2.012 174.870 176.870 0.020 0.000 0.932 58 L CA -0.404 54.443 54.840 0.012 0.000 0.878 58 L CB 1.519 43.569 42.059 -0.015 0.000 1.333 58 L HN 0.233 nan 8.230 nan 0.000 0.409 59 I N 3.982 124.563 120.570 0.019 0.000 2.493 59 I HA 0.519 4.689 4.170 -0.000 0.000 0.298 59 I C -0.354 175.759 176.117 -0.007 0.000 0.998 59 I CA -0.325 60.982 61.300 0.011 0.000 1.137 59 I CB 1.931 39.939 38.000 0.012 0.000 1.310 59 I HN 0.422 nan 8.210 nan 0.000 0.445 60 K N 6.491 126.882 120.400 -0.015 0.000 2.575 60 K HA 0.533 4.853 4.320 -0.000 0.000 0.236 60 K C -1.287 175.283 176.600 -0.050 0.000 0.976 60 K CA -0.401 55.867 56.287 -0.031 0.000 0.985 60 K CB 1.196 33.685 32.500 -0.019 0.000 1.198 60 K HN 0.463 nan 8.250 nan 0.000 0.464 61 I N 1.829 122.349 120.570 -0.083 0.000 2.297 61 I HA 0.155 4.325 4.170 -0.000 0.000 0.291 61 I C 0.428 176.451 176.117 -0.157 0.000 1.033 61 I CA -0.502 60.733 61.300 -0.109 0.000 1.253 61 I CB 0.792 38.716 38.000 -0.127 0.000 1.396 61 I HN 0.443 nan 8.210 nan 0.000 0.476 62 E N 7.223 127.350 120.200 -0.122 0.000 2.259 62 E HA 0.131 4.481 4.350 -0.000 0.000 0.281 62 E C -0.369 176.139 176.600 -0.154 0.000 1.037 62 E CA -0.302 56.018 56.400 -0.133 0.000 0.854 62 E CB 0.393 30.046 29.700 -0.078 0.000 1.051 62 E HN 0.624 nan 8.360 nan 0.000 0.409 63 N N 2.703 121.277 118.700 -0.209 0.000 2.783 63 N HA -0.122 4.618 4.740 -0.000 0.000 0.247 63 N C -1.493 173.891 175.510 -0.209 0.000 1.089 63 N CA 1.387 54.337 53.050 -0.167 0.000 0.690 63 N CB -1.487 36.961 38.487 -0.065 0.000 0.991 63 N HN 0.525 nan 8.380 nan 0.000 0.552 64 T N -0.790 113.470 114.554 -0.490 0.000 2.843 64 T HA 0.815 5.165 4.350 -0.000 0.000 0.302 64 T C -0.688 173.541 174.700 -0.784 0.000 1.232 64 T CA -0.495 61.381 62.100 -0.374 0.000 1.009 64 T CB 1.823 70.563 68.868 -0.214 0.000 1.254 64 T HN 0.068 nan 8.240 nan 0.000 0.504 65 F N -0.117 119.807 119.950 -0.044 0.000 2.715 65 F HA 0.724 5.251 4.527 -0.001 0.000 0.318 65 F C -0.868 174.894 175.800 -0.062 0.000 1.141 65 F CA -1.108 56.864 58.000 -0.047 0.000 0.950 65 F CB 1.105 40.081 39.000 -0.040 0.000 1.374 65 F HN 0.248 nan 8.300 nan 0.000 0.477 66 L N -0.392 120.932 121.223 0.169 0.000 2.539 66 L HA 0.660 5.000 4.340 -0.000 0.000 0.251 66 L C 0.519 177.415 176.870 0.043 0.000 1.382 66 L CA 0.421 55.285 54.840 0.040 0.000 1.448 66 L CB 0.746 42.789 42.059 -0.026 0.000 1.824 66 L HN 0.915 nan 8.230 nan 0.000 0.544 67 S N -1.321 114.380 115.700 0.002 0.000 7.319 67 S HA -0.031 4.439 4.470 -0.000 0.000 0.043 67 S C 0.423 175.013 174.600 -0.017 0.000 1.498 67 S CA 0.069 58.267 58.200 -0.004 0.000 1.012 67 S CB -0.006 63.187 63.200 -0.010 0.000 1.020 67 S HN 0.478 nan 8.310 nan 0.000 0.538 68 E N 1.463 121.648 120.200 -0.025 0.000 2.603 68 E HA 0.167 4.517 4.350 -0.000 0.000 0.218 68 E C 0.808 177.384 176.600 -0.040 0.000 0.878 68 E CA 0.856 57.241 56.400 -0.025 0.000 1.348 68 E CB -0.018 29.674 29.700 -0.013 0.000 1.318 68 E HN 0.744 nan 8.360 nan 0.000 0.673 69 D N 1.387 121.756 120.400 -0.052 0.000 2.133 69 D HA -0.222 4.418 4.640 -0.000 0.000 0.195 69 D C 1.392 177.611 176.300 -0.135 0.000 0.997 69 D CA 1.556 55.514 54.000 -0.071 0.000 0.840 69 D CB -0.071 40.686 40.800 -0.071 0.000 0.947 69 D HN 0.170 nan 8.370 nan 0.000 0.452 70 Q N -1.408 118.268 119.800 -0.207 0.000 2.046 70 Q HA 0.234 4.573 4.340 -0.000 0.000 0.226 70 Q C 1.529 177.372 176.000 -0.261 0.000 0.755 70 Q CA -0.055 55.517 55.803 -0.384 0.000 0.924 70 Q CB 1.377 29.623 28.738 -0.821 0.000 1.188 70 Q HN 0.052 nan 8.270 nan 0.000 0.450 71 V N 1.601 121.428 119.914 -0.146 0.000 3.330 71 V HA -0.181 3.939 4.120 -0.000 0.000 0.273 71 V C 0.856 176.934 176.094 -0.028 0.000 1.179 71 V CA 1.624 63.880 62.300 -0.073 0.000 1.174 71 V CB -0.453 31.348 31.823 -0.038 0.000 0.794 71 V HN 0.287 nan 8.190 nan 0.000 0.527 72 D N 0.205 120.588 120.400 -0.029 0.000 2.085 72 D HA -0.158 4.482 4.640 -0.000 0.000 0.199 72 D C 2.189 178.526 176.300 0.062 0.000 0.981 72 D CA 1.535 55.547 54.000 0.020 0.000 0.834 72 D CB -0.199 40.619 40.800 0.029 0.000 0.992 72 D HN 0.547 nan 8.370 nan 0.000 0.457 73 Q N 0.095 119.949 119.800 0.089 0.000 2.050 73 Q HA -0.154 4.186 4.340 -0.000 0.000 0.202 73 Q C 2.043 178.135 176.000 0.152 0.000 0.980 73 Q CA 0.939 56.833 55.803 0.152 0.000 0.840 73 Q CB -0.279 28.624 28.738 0.275 0.000 0.898 73 Q HN 0.079 nan 8.270 nan 0.000 0.424 74 L N 1.040 122.321 121.223 0.097 0.000 2.171 74 L HA -0.301 4.039 4.340 -0.000 0.000 0.216 74 L C 2.239 179.215 176.870 0.177 0.000 1.084 74 L CA 2.045 56.964 54.840 0.132 0.000 0.771 74 L CB -1.271 40.821 42.059 0.054 0.000 0.890 74 L HN 0.434 nan 8.230 nan 0.000 0.437 75 A N 0.183 123.080 122.820 0.129 0.000 1.862 75 A HA -0.202 4.117 4.320 -0.000 0.000 0.214 75 A C 1.385 179.044 177.584 0.125 0.000 1.228 75 A CA 2.014 54.112 52.037 0.101 0.000 0.665 75 A CB -1.327 17.714 19.000 0.070 0.000 0.845 75 A HN 0.391 nan 8.150 nan 0.000 0.459 76 L N -3.443 117.861 121.223 0.136 0.000 2.994 76 L HA 0.360 4.700 4.340 -0.000 0.000 0.256 76 L C 0.422 177.413 176.870 0.201 0.000 1.315 76 L CA 0.581 55.481 54.840 0.099 0.000 1.143 76 L CB -2.147 39.935 42.059 0.039 0.000 1.530 76 L HN 0.455 nan 8.230 nan 0.000 0.422 77 Y N 0.032 120.376 120.300 0.075 0.000 3.147 77 Y HA 0.606 5.156 4.550 -0.001 0.000 0.219 77 Y C 1.242 177.189 175.900 0.077 0.000 1.021 77 Y CA 0.110 58.262 58.100 0.087 0.000 1.440 77 Y CB 0.406 38.926 38.460 0.100 0.000 1.472 77 Y HN 0.157 nan 8.280 nan 0.000 0.408 78 A N 1.575 124.543 122.820 0.248 0.000 3.204 78 A HA 0.386 4.706 4.320 -0.000 0.000 0.327 78 A C -2.115 175.535 177.584 0.111 0.000 0.998 78 A CA -1.099 51.034 52.037 0.160 0.000 0.891 78 A CB -0.291 18.812 19.000 0.171 0.000 1.061 78 A HN 0.157 nan 8.150 nan 0.000 0.478 79 P HA -0.230 nan 4.420 nan 0.000 0.221 79 P C 0.706 178.025 177.300 0.032 0.000 1.141 79 P CA 1.465 64.594 63.100 0.048 0.000 0.794 79 P CB 0.317 32.035 31.700 0.030 0.000 0.764 80 Q N -1.404 118.420 119.800 0.041 0.000 2.171 80 Q HA 0.328 4.668 4.340 -0.000 0.000 0.218 80 Q C 0.585 176.599 176.000 0.023 0.000 0.822 80 Q CA -0.314 55.497 55.803 0.013 0.000 0.987 80 Q CB -0.417 28.331 28.738 0.017 0.000 1.144 80 Q HN 0.030 nan 8.270 nan 0.000 0.494 81 A N 1.250 124.114 122.820 0.073 0.000 2.429 81 A HA 0.493 4.813 4.320 -0.000 0.000 0.242 81 A C -0.216 177.408 177.584 0.067 0.000 1.088 81 A CA 0.394 52.498 52.037 0.112 0.000 0.784 81 A CB 0.190 19.258 19.000 0.113 0.000 1.038 81 A HN 0.261 nan 8.150 nan 0.000 0.501 82 T N 1.111 115.736 114.554 0.118 0.000 3.009 82 T HA 0.392 4.741 4.350 -0.000 0.000 0.346 82 T C -0.618 174.135 174.700 0.089 0.000 1.092 82 T CA -0.314 61.835 62.100 0.082 0.000 1.080 82 T CB 0.721 69.645 68.868 0.093 0.000 1.037 82 T HN 0.828 nan 8.240 nan 0.000 0.487 83 V N 4.568 124.515 119.914 0.055 0.000 2.498 83 V HA 0.717 4.837 4.120 -0.000 0.000 0.279 83 V C -1.019 175.104 176.094 0.048 0.000 1.048 83 V CA -0.399 61.928 62.300 0.045 0.000 0.967 83 V CB 0.633 32.472 31.823 0.026 0.000 0.988 83 V HN 1.027 nan 8.190 nan 0.000 0.473 84 N N 4.110 122.842 118.700 0.053 0.000 2.406 84 N HA 0.514 5.253 4.740 -0.000 0.000 0.283 84 N C -1.244 174.316 175.510 0.083 0.000 1.074 84 N CA -0.907 52.181 53.050 0.064 0.000 0.916 84 N CB 1.266 39.789 38.487 0.060 0.000 1.639 84 N HN 0.571 nan 8.380 nan 0.000 0.485 85 R N 0.844 121.421 120.500 0.129 0.000 2.539 85 R HA 0.525 4.864 4.340 -0.000 0.000 0.275 85 R C -0.531 175.872 176.300 0.173 0.000 1.077 85 R CA -0.226 56.014 56.100 0.233 0.000 1.097 85 R CB 0.371 30.852 30.300 0.302 0.000 1.018 85 R HN 0.560 nan 8.270 nan 0.000 0.483 86 I N 1.262 121.946 120.570 0.189 0.000 2.447 86 I HA 0.198 4.368 4.170 -0.000 0.000 0.287 86 I C -0.878 175.320 176.117 0.134 0.000 1.023 86 I CA -0.399 60.969 61.300 0.113 0.000 1.083 86 I CB 1.820 39.848 38.000 0.046 0.000 1.245 86 I HN 0.473 nan 8.210 nan 0.000 0.434 87 D N 4.679 125.135 120.400 0.093 0.000 2.481 87 D HA 0.251 4.891 4.640 -0.000 0.000 0.244 87 D C 0.049 176.348 176.300 -0.001 0.000 1.057 87 D CA -0.421 53.614 54.000 0.058 0.000 0.848 87 D CB 1.347 42.177 40.800 0.050 0.000 1.388 87 D HN 0.469 nan 8.370 nan 0.000 0.475 88 N N 3.434 122.083 118.700 -0.084 0.000 2.678 88 N HA -0.319 4.421 4.740 -0.000 0.000 0.268 88 N C -0.663 174.844 175.510 -0.005 0.000 1.010 88 N CA 1.213 54.183 53.050 -0.133 0.000 0.784 88 N CB -1.752 36.734 38.487 -0.002 0.000 0.905 88 N HN 0.609 nan 8.380 nan 0.000 0.552 89 Y N -3.094 117.224 120.300 0.030 0.000 4.409 89 Y HA -0.312 4.238 4.550 -0.001 0.000 0.228 89 Y C 0.249 176.164 175.900 0.025 0.000 1.108 89 Y CA 1.220 59.333 58.100 0.023 0.000 1.955 89 Y CB -1.287 37.183 38.460 0.016 0.000 1.615 89 Y HN 0.388 nan 8.280 nan 0.000 0.665 90 E N -0.180 120.099 120.200 0.130 0.000 2.275 90 E HA 0.415 4.765 4.350 -0.000 0.000 0.270 90 E C -0.650 175.995 176.600 0.076 0.000 0.882 90 E CA -0.904 55.556 56.400 0.100 0.000 0.758 90 E CB 2.417 32.170 29.700 0.088 0.000 1.195 90 E HN -0.079 nan 8.360 nan 0.000 0.419 91 V N 3.627 123.583 119.914 0.069 0.000 2.420 91 V HA -0.031 4.089 4.120 -0.000 0.000 0.274 91 V C 1.110 177.237 176.094 0.054 0.000 1.003 91 V CA 0.434 62.771 62.300 0.062 0.000 1.092 91 V CB 0.399 32.255 31.823 0.055 0.000 1.002 91 V HN 0.513 nan 8.190 nan 0.000 0.473 92 V N 3.996 123.944 119.914 0.056 0.000 3.621 92 V HA 0.430 4.550 4.120 -0.000 0.000 0.285 92 V C 1.038 177.151 176.094 0.032 0.000 1.346 92 V CA 0.900 63.223 62.300 0.039 0.000 1.104 92 V CB 0.263 32.105 31.823 0.032 0.000 0.913 92 V HN 0.956 nan 8.190 nan 0.000 0.432 93 G N 0.443 109.269 108.800 0.042 0.000 2.020 93 G HA2 0.392 4.352 3.960 -0.000 0.000 0.304 93 G HA3 0.392 4.352 3.960 -0.000 0.000 0.304 93 G C -1.228 173.696 174.900 0.040 0.000 1.500 93 G CA -0.664 44.456 45.100 0.034 0.000 1.120 93 G HN -0.006 nan 8.290 nan 0.000 0.555 94 K N 0.956 121.375 120.400 0.032 0.000 2.218 94 K HA 0.783 5.102 4.320 -0.000 0.000 0.276 94 K C 0.258 176.872 176.600 0.023 0.000 1.022 94 K CA -0.027 56.279 56.287 0.032 0.000 0.946 94 K CB 1.061 33.576 32.500 0.026 0.000 1.000 94 K HN 0.427 nan 8.250 nan 0.000 0.468 95 S N 2.017 117.731 115.700 0.023 0.000 2.632 95 S HA 0.628 5.098 4.470 -0.000 0.000 0.289 95 S C -0.887 173.718 174.600 0.009 0.000 1.115 95 S CA -1.073 57.137 58.200 0.016 0.000 0.889 95 S CB 1.473 64.685 63.200 0.020 0.000 1.116 95 S HN 0.385 nan 8.310 nan 0.000 0.486 96 R N 1.226 121.729 120.500 0.005 0.000 2.943 96 R HA 0.576 4.916 4.340 -0.000 0.000 0.246 96 R C -2.772 173.533 176.300 0.009 0.000 1.201 96 R CA -2.420 53.681 56.100 0.001 0.000 1.056 96 R CB -0.564 29.733 30.300 -0.004 0.000 1.243 96 R HN 0.423 nan 8.270 nan 0.000 0.498 97 P HA 0.191 nan 4.420 nan 0.000 0.266 97 P C -0.810 176.500 177.300 0.016 0.000 1.586 97 P CA -0.150 62.962 63.100 0.021 0.000 1.088 97 P CB 0.274 31.992 31.700 0.030 0.000 1.584 98 S N 3.949 119.656 115.700 0.013 0.000 2.437 98 S HA 0.102 4.572 4.470 -0.000 0.000 0.304 98 S C 1.134 175.745 174.600 0.018 0.000 1.167 98 S CA -0.442 57.764 58.200 0.011 0.000 1.106 98 S CB -0.448 62.756 63.200 0.006 0.000 1.099 98 S HN 0.431 nan 8.310 nan 0.000 0.524 99 L N 1.738 122.972 121.223 0.019 0.000 2.923 99 L HA 0.485 4.824 4.340 -0.000 0.000 0.231 99 L C -2.707 174.178 176.870 0.026 0.000 1.300 99 L CA -2.133 52.723 54.840 0.026 0.000 1.184 99 L CB -0.975 41.095 42.059 0.018 0.000 1.511 99 L HN 0.192 nan 8.230 nan 0.000 0.448 100 P HA -0.198 nan 4.420 nan 0.000 0.272 100 P C 0.915 178.237 177.300 0.036 0.000 1.194 100 P CA 0.532 63.649 63.100 0.028 0.000 0.777 100 P CB 0.568 32.287 31.700 0.031 0.000 0.814 101 E N 2.703 122.923 120.200 0.032 0.000 2.502 101 E HA -0.078 4.272 4.350 -0.000 0.000 0.194 101 E C 0.195 176.829 176.600 0.057 0.000 1.062 101 E CA 0.862 57.285 56.400 0.039 0.000 0.867 101 E CB 0.227 29.943 29.700 0.026 0.000 0.888 101 E HN 0.313 nan 8.360 nan 0.000 0.510 102 R N 0.829 121.364 120.500 0.059 0.000 2.534 102 R HA 0.450 4.790 4.340 -0.000 0.000 0.301 102 R C -1.052 175.305 176.300 0.096 0.000 0.961 102 R CA -0.739 55.405 56.100 0.074 0.000 0.871 102 R CB 1.219 31.546 30.300 0.046 0.000 1.170 102 R HN 0.041 nan 8.270 nan 0.000 0.446 103 I N 2.759 123.414 120.570 0.143 0.000 2.465 103 I HA 0.156 4.326 4.170 -0.000 0.000 0.291 103 I C 0.515 176.737 176.117 0.174 0.000 1.014 103 I CA -0.582 60.813 61.300 0.158 0.000 1.093 103 I CB 1.743 39.852 38.000 0.181 0.000 1.267 103 I HN 0.652 nan 8.210 nan 0.000 0.431 104 D N 3.669 124.154 120.400 0.140 0.000 2.206 104 D HA -0.025 4.615 4.640 -0.000 0.000 0.272 104 D C 1.328 177.723 176.300 0.158 0.000 1.196 104 D CA 0.454 54.531 54.000 0.129 0.000 1.012 104 D CB 0.515 41.375 40.800 0.100 0.000 1.139 104 D HN 0.563 nan 8.370 nan 0.000 0.522 105 N N -0.503 118.274 118.700 0.128 0.000 2.396 105 N HA -0.116 4.623 4.740 -0.000 0.000 0.180 105 N C 0.686 176.266 175.510 0.117 0.000 1.028 105 N CA 0.728 53.854 53.050 0.126 0.000 0.893 105 N CB -0.995 37.547 38.487 0.093 0.000 0.967 105 N HN 0.177 nan 8.380 nan 0.000 0.440 106 V N -1.442 118.532 119.914 0.099 0.000 2.180 106 V HA 0.479 4.598 4.120 -0.000 0.000 0.238 106 V C -0.283 175.843 176.094 0.053 0.000 1.337 106 V CA -0.441 61.887 62.300 0.047 0.000 1.338 106 V CB -1.693 30.129 31.823 -0.002 0.000 1.431 106 V HN 0.160 nan 8.190 nan 0.000 0.498 107 L N 3.655 124.933 121.223 0.091 0.000 2.992 107 L HA 0.698 5.038 4.340 -0.000 0.000 0.252 107 L C -0.893 176.083 176.870 0.177 0.000 0.983 107 L CA -0.061 54.836 54.840 0.095 0.000 1.005 107 L CB 2.235 44.355 42.059 0.103 0.000 1.506 107 L HN 0.577 nan 8.230 nan 0.000 0.414 108 V N -0.393 119.604 119.914 0.138 0.000 2.612 108 V HA 0.507 4.626 4.120 -0.000 0.000 0.301 108 V C -0.089 176.161 176.094 0.259 0.000 1.059 108 V CA -1.004 61.430 62.300 0.223 0.000 0.886 108 V CB 1.199 33.107 31.823 0.140 0.000 1.007 108 V HN 1.024 nan 8.190 nan 0.000 0.426 109 C N 9.144 128.728 119.300 0.474 0.000 2.592 109 C HA 0.320 4.780 4.460 -0.000 0.000 0.408 109 C C 0.264 175.378 174.990 0.206 0.000 1.436 109 C CA 0.046 59.341 59.018 0.461 0.000 1.595 109 C CB 0.451 28.380 27.740 0.315 0.000 2.487 109 C HN 0.919 nan 8.230 nan 0.000 0.610 110 P HA -0.141 nan 4.420 nan 0.000 0.217 110 P C 0.269 177.515 177.300 -0.091 0.000 1.150 110 P CA 1.076 63.989 63.100 -0.313 0.000 0.832 110 P CB -0.319 30.936 31.700 -0.742 0.000 0.787 111 N N 1.276 119.987 118.700 0.018 0.000 2.411 111 N HA -0.049 4.691 4.740 -0.000 0.000 0.282 111 N C 1.141 176.836 175.510 0.309 0.000 1.322 111 N CA 0.497 53.689 53.050 0.238 0.000 0.943 111 N CB -0.086 38.635 38.487 0.390 0.000 1.266 111 N HN 0.004 nan 8.380 nan 0.000 0.486 112 S N 2.619 118.432 115.700 0.189 0.000 2.420 112 S HA -0.234 4.236 4.470 -0.000 0.000 0.237 112 S C 1.263 176.004 174.600 0.235 0.000 1.023 112 S CA 1.206 59.489 58.200 0.139 0.000 0.991 112 S CB -0.451 62.762 63.200 0.021 0.000 0.792 112 S HN 0.792 nan 8.310 nan 0.000 0.488 113 N N 0.132 118.940 118.700 0.179 0.000 2.313 113 N HA 0.083 4.823 4.740 -0.000 0.000 0.207 113 N C -0.314 175.261 175.510 0.109 0.000 1.141 113 N CA -0.253 52.876 53.050 0.131 0.000 0.830 113 N CB 0.021 38.561 38.487 0.089 0.000 1.008 113 N HN 0.471 nan 8.380 nan 0.000 0.481 114 C N 0.858 120.225 119.300 0.112 0.000 2.514 114 C HA 0.202 4.661 4.460 -0.000 0.000 0.392 114 C C 1.999 176.898 174.990 -0.151 0.000 1.294 114 C CA -0.714 58.272 59.018 -0.053 0.000 1.957 114 C CB -0.566 27.074 27.740 -0.168 0.000 2.541 114 C HN 0.470 nan 8.230 nan 0.000 0.569 115 I N 4.771 125.262 120.570 -0.133 0.000 2.850 115 I HA -0.096 4.074 4.170 -0.000 0.000 0.266 115 I C 2.404 178.345 176.117 -0.294 0.000 1.257 115 I CA 2.020 63.223 61.300 -0.162 0.000 1.465 115 I CB -0.025 37.892 38.000 -0.138 0.000 1.091 115 I HN 0.892 nan 8.210 nan 0.000 0.467 116 S N -1.350 114.082 115.700 -0.447 0.000 2.469 116 S HA -0.208 4.262 4.470 -0.000 0.000 0.238 116 S C 1.820 176.246 174.600 -0.289 0.000 0.998 116 S CA 1.250 59.151 58.200 -0.497 0.000 0.957 116 S CB -0.952 61.980 63.200 -0.447 0.000 0.764 116 S HN 0.659 nan 8.310 nan 0.000 0.514 117 H N 1.440 120.461 119.070 -0.082 0.000 2.317 117 H HA 0.337 4.893 4.556 -0.000 0.000 0.304 117 H C 2.646 177.942 175.328 -0.052 0.000 1.067 117 H CA 0.859 56.879 56.048 -0.046 0.000 1.352 117 H CB -0.300 29.448 29.762 -0.023 0.000 1.398 117 H HN 0.523 nan 8.280 nan 0.000 0.510 118 A N 1.146 124.001 122.820 0.058 0.000 1.898 118 A HA -0.078 4.242 4.320 -0.000 0.000 0.216 118 A C 1.050 178.619 177.584 -0.025 0.000 1.181 118 A CA 0.983 53.028 52.037 0.013 0.000 0.620 118 A CB 0.058 19.060 19.000 0.003 0.000 0.819 118 A HN 0.236 nan 8.150 nan 0.000 0.442 119 E N -0.105 120.052 120.200 -0.072 0.000 2.280 119 E HA 0.309 4.659 4.350 -0.000 0.000 0.264 119 E C -2.448 174.102 176.600 -0.085 0.000 1.064 119 E CA -2.280 54.069 56.400 -0.084 0.000 0.900 119 E CB 0.104 29.733 29.700 -0.119 0.000 1.123 119 E HN 0.172 nan 8.360 nan 0.000 0.418 120 P HA 0.073 nan 4.420 nan 0.000 0.237 120 P C -0.643 176.631 177.300 -0.044 0.000 1.788 120 P CA -0.019 63.057 63.100 -0.040 0.000 1.061 120 P CB -0.326 31.361 31.700 -0.021 0.000 1.967 121 V N -1.478 118.395 119.914 -0.069 0.000 2.808 121 V HA 0.440 4.559 4.120 -0.000 0.000 0.308 121 V C 0.049 176.141 176.094 -0.003 0.000 1.099 121 V CA -0.980 61.295 62.300 -0.042 0.000 0.920 121 V CB 1.676 33.434 31.823 -0.108 0.000 1.014 121 V HN 0.090 nan 8.190 nan 0.000 0.425 122 S N 3.356 119.089 115.700 0.056 0.000 2.516 122 S HA 0.314 4.784 4.470 -0.000 0.000 0.282 122 S C 0.860 175.539 174.600 0.131 0.000 1.286 122 S CA 0.221 58.469 58.200 0.081 0.000 1.066 122 S CB 0.458 63.705 63.200 0.079 0.000 0.884 122 S HN 1.443 nan 8.310 nan 0.000 0.491 123 S N 3.062 118.841 115.700 0.132 0.000 2.572 123 S HA 0.372 4.842 4.470 -0.000 0.000 0.262 123 S C 0.178 174.876 174.600 0.164 0.000 1.375 123 S CA -0.543 57.761 58.200 0.173 0.000 0.996 123 S CB 0.667 64.016 63.200 0.248 0.000 0.892 123 S HN 0.678 nan 8.310 nan 0.000 0.562 124 S N 0.290 116.023 115.700 0.056 0.000 2.570 124 S HA 0.616 5.086 4.470 -0.000 0.000 0.286 124 S C -1.869 172.596 174.600 -0.225 0.000 1.143 124 S CA -0.807 57.404 58.200 0.018 0.000 0.921 124 S CB 0.152 63.326 63.200 -0.044 0.000 1.108 124 S HN 0.611 nan 8.310 nan 0.000 0.456 125 F N 1.921 121.906 119.950 0.059 0.000 2.599 125 F HA 0.799 5.325 4.527 -0.001 0.000 0.311 125 F C 0.346 176.170 175.800 0.040 0.000 1.076 125 F CA -0.688 57.350 58.000 0.064 0.000 0.937 125 F CB 2.114 41.176 39.000 0.103 0.000 1.282 125 F HN 0.720 nan 8.300 nan 0.000 0.460 126 A N 1.271 124.216 122.820 0.208 0.000 2.305 126 A HA 0.746 5.066 4.320 -0.000 0.000 0.322 126 A C -1.134 176.536 177.584 0.142 0.000 1.187 126 A CA -0.609 51.499 52.037 0.119 0.000 0.825 126 A CB 0.804 19.837 19.000 0.055 0.000 1.164 126 A HN 0.550 nan 8.150 nan 0.000 0.498 127 V N 2.749 122.721 119.914 0.097 0.000 2.257 127 V HA 0.360 4.479 4.120 -0.000 0.000 0.269 127 V C 0.453 176.571 176.094 0.041 0.000 1.040 127 V CA -0.432 61.912 62.300 0.074 0.000 0.813 127 V CB 0.281 32.139 31.823 0.059 0.000 1.065 127 V HN 0.870 nan 8.190 nan 0.000 0.457 128 R N 3.367 123.890 120.500 0.039 0.000 2.419 128 R HA 0.254 4.594 4.340 -0.000 0.000 0.305 128 R C 0.154 176.459 176.300 0.009 0.000 1.242 128 R CA -0.303 55.809 56.100 0.021 0.000 1.105 128 R CB 0.255 30.567 30.300 0.020 0.000 1.116 128 R HN 0.573 nan 8.270 nan 0.000 0.523 129 K N 4.796 125.195 120.400 -0.002 0.000 2.083 129 K HA -0.001 4.319 4.320 -0.000 0.000 0.246 129 K C 0.008 176.600 176.600 -0.013 0.000 1.160 129 K CA 0.003 56.279 56.287 -0.019 0.000 1.060 129 K CB 0.123 32.608 32.500 -0.025 0.000 1.417 129 K HN 0.478 nan 8.250 nan 0.000 0.329 130 R N 0.374 120.870 120.500 -0.007 0.000 2.543 130 R HA 0.181 4.521 4.340 -0.000 0.000 0.277 130 R C 0.774 177.071 176.300 -0.005 0.000 1.074 130 R CA 0.033 56.132 56.100 -0.002 0.000 1.076 130 R CB 0.622 30.926 30.300 0.007 0.000 0.993 130 R HN 0.296 nan 8.270 nan 0.000 0.459 131 A N 2.751 125.569 122.820 -0.003 0.000 2.234 131 A HA -0.191 4.129 4.320 -0.000 0.000 0.216 131 A C 0.798 178.384 177.584 0.004 0.000 1.167 131 A CA 1.461 53.496 52.037 -0.002 0.000 0.698 131 A CB -0.752 18.248 19.000 -0.000 0.000 0.779 131 A HN 0.927 nan 8.150 nan 0.000 0.475 132 N N 0.475 119.181 118.700 0.010 0.000 2.220 132 N HA 0.066 4.805 4.740 -0.000 0.000 0.193 132 N C 0.574 176.104 175.510 0.033 0.000 1.052 132 N CA 1.267 54.329 53.050 0.021 0.000 0.898 132 N CB -0.068 38.434 38.487 0.024 0.000 1.080 132 N HN 0.706 nan 8.380 nan 0.000 0.467 133 D N -0.592 119.836 120.400 0.047 0.000 2.585 133 D HA 0.252 4.891 4.640 -0.000 0.000 0.254 133 D C -0.812 175.508 176.300 0.034 0.000 1.067 133 D CA -0.566 53.490 54.000 0.093 0.000 1.090 133 D CB 1.424 42.317 40.800 0.155 0.000 1.408 133 D HN -0.135 nan 8.370 nan 0.000 0.554 134 I N 0.310 120.869 120.570 -0.018 0.000 2.385 134 I HA 0.519 4.689 4.170 -0.000 0.000 0.294 134 I C 0.367 176.530 176.117 0.077 0.000 0.988 134 I CA -0.978 60.258 61.300 -0.106 0.000 1.265 134 I CB 0.481 38.205 38.000 -0.461 0.000 1.388 134 I HN 0.575 nan 8.210 nan 0.000 0.480 135 A N 7.120 129.972 122.820 0.054 0.000 2.330 135 A HA 0.856 5.176 4.320 -0.000 0.000 0.327 135 A C -0.948 176.699 177.584 0.106 0.000 1.155 135 A CA -0.458 51.634 52.037 0.093 0.000 0.803 135 A CB 1.041 20.078 19.000 0.061 0.000 1.208 135 A HN 0.543 nan 8.150 nan 0.000 0.477 136 L N 1.917 123.242 121.223 0.170 0.000 2.376 136 L HA 0.487 4.827 4.340 -0.000 0.000 0.275 136 L C 0.097 177.204 176.870 0.394 0.000 0.987 136 L CA -0.102 54.892 54.840 0.257 0.000 0.828 136 L CB 1.910 44.056 42.059 0.145 0.000 1.249 136 L HN 0.751 nan 8.230 nan 0.000 0.409 137 K N 2.215 122.801 120.400 0.310 0.000 2.183 137 K HA 0.427 4.747 4.320 -0.000 0.000 0.274 137 K C -0.673 176.028 176.600 0.169 0.000 1.009 137 K CA -0.527 55.868 56.287 0.180 0.000 0.888 137 K CB 1.342 33.870 32.500 0.046 0.000 1.078 137 K HN 0.716 nan 8.250 nan 0.000 0.459 138 C N 4.720 124.049 119.300 0.047 0.000 2.593 138 C HA 0.130 4.590 4.460 -0.000 0.000 0.409 138 C C 1.832 176.656 174.990 -0.277 0.000 1.304 138 C CA -0.278 58.541 59.018 -0.332 0.000 2.007 138 C CB 0.100 27.757 27.740 -0.138 0.000 2.614 138 C HN 1.053 nan 8.230 nan 0.000 0.585 139 K N 2.800 122.947 120.400 -0.422 0.000 2.211 139 K HA -0.103 4.216 4.320 -0.000 0.000 0.203 139 K C 0.734 177.007 176.600 -0.546 0.000 1.050 139 K CA 1.972 57.978 56.287 -0.468 0.000 0.945 139 K CB -0.053 32.078 32.500 -0.615 0.000 0.732 139 K HN 0.893 nan 8.250 nan 0.000 0.451 140 Y N -0.060 120.141 120.300 -0.165 0.000 2.222 140 Y HA -0.102 4.448 4.550 0.000 0.000 0.290 140 Y C 2.731 178.583 175.900 -0.080 0.000 1.123 140 Y CA 0.955 58.987 58.100 -0.113 0.000 1.120 140 Y CB -0.710 37.674 38.460 -0.127 0.000 1.060 140 Y HN 0.274 nan 8.280 nan 0.000 0.508 141 C N -0.156 119.201 119.300 0.096 0.000 2.500 141 C HA 0.154 4.614 4.460 -0.000 0.000 0.273 141 C C 1.046 176.046 174.990 0.018 0.000 1.428 141 C CA 0.194 59.250 59.018 0.063 0.000 1.766 141 C CB -1.057 26.741 27.740 0.096 0.000 1.817 141 C HN 0.692 nan 8.230 nan 0.000 0.543 142 E N -0.213 119.975 120.200 -0.020 0.000 3.496 142 E HA -0.206 4.144 4.350 -0.000 0.000 0.300 142 E C -0.309 176.247 176.600 -0.074 0.000 0.877 142 E CA 0.868 57.238 56.400 -0.050 0.000 1.050 142 E CB -1.120 28.553 29.700 -0.046 0.000 1.532 142 E HN 0.772 nan 8.360 nan 0.000 0.447 143 K N 1.075 121.424 120.400 -0.085 0.000 2.185 143 K HA 0.342 4.662 4.320 -0.000 0.000 0.271 143 K C 0.127 176.417 176.600 -0.516 0.000 1.013 143 K CA -0.069 56.054 56.287 -0.273 0.000 0.943 143 K CB 1.197 33.547 32.500 -0.251 0.000 0.998 143 K HN 0.072 nan 8.250 nan 0.000 0.468 144 E N 1.635 121.470 120.200 -0.609 0.000 2.202 144 E HA 0.434 4.784 4.350 -0.000 0.000 0.272 144 E C -1.093 175.039 176.600 -0.780 0.000 0.951 144 E CA -0.505 55.605 56.400 -0.484 0.000 0.813 144 E CB 0.818 30.409 29.700 -0.180 0.000 1.151 144 E HN 0.296 nan 8.360 nan 0.000 0.398 145 F N -0.354 119.661 119.950 0.109 0.000 2.922 145 F HA 0.443 4.970 4.527 -0.000 0.000 0.345 145 F C -0.244 175.593 175.800 0.062 0.000 1.209 145 F CA -0.980 57.066 58.000 0.077 0.000 1.018 145 F CB 1.196 40.241 39.000 0.075 0.000 1.472 145 F HN 0.277 nan 8.300 nan 0.000 0.521 146 S N -0.587 115.287 115.700 0.289 0.000 2.482 146 S HA 0.205 4.674 4.470 -0.000 0.000 0.303 146 S C 0.278 174.965 174.600 0.146 0.000 1.091 146 S CA -0.626 57.689 58.200 0.192 0.000 1.057 146 S CB 1.035 64.311 63.200 0.127 0.000 1.031 146 S HN 0.807 nan 8.310 nan 0.000 0.485 147 H N 2.565 121.639 119.070 0.007 0.000 2.557 147 H HA -0.015 4.541 4.556 -0.000 0.000 0.287 147 H C 0.327 175.617 175.328 -0.063 0.000 1.043 147 H CA 1.028 57.048 56.048 -0.046 0.000 1.226 147 H CB -0.473 29.262 29.762 -0.043 0.000 1.361 147 H HN 0.574 nan 8.280 nan 0.000 0.592 148 N N 0.584 119.004 118.700 -0.467 0.000 2.467 148 N HA -0.005 4.735 4.740 -0.000 0.000 0.184 148 N C 1.314 176.700 175.510 -0.208 0.000 1.106 148 N CA 0.576 53.366 53.050 -0.432 0.000 0.892 148 N CB 0.820 39.131 38.487 -0.294 0.000 0.969 148 N HN 0.291 nan 8.380 nan 0.000 0.454 149 V N -0.248 119.584 119.914 -0.138 0.000 3.151 149 V HA 0.033 4.152 4.120 -0.000 0.000 0.241 149 V C 2.152 178.156 176.094 -0.150 0.000 1.173 149 V CA 0.355 62.590 62.300 -0.108 0.000 1.154 149 V CB 0.425 32.220 31.823 -0.046 0.000 0.898 149 V HN -0.087 nan 8.190 nan 0.000 0.473 150 V N 0.352 120.170 119.914 -0.160 0.000 2.453 150 V HA -0.111 4.009 4.120 -0.000 0.000 0.247 150 V C 2.012 178.016 176.094 -0.151 0.000 1.048 150 V CA 1.738 63.914 62.300 -0.207 0.000 1.049 150 V CB -0.362 31.288 31.823 -0.287 0.000 0.672 150 V HN 0.430 nan 8.190 nan 0.000 0.457 151 L N -0.158 120.984 121.223 -0.134 0.000 2.567 151 L HA 0.344 4.683 4.340 -0.000 0.000 0.225 151 L C 1.248 178.047 176.870 -0.119 0.000 1.119 151 L CA -0.024 54.751 54.840 -0.109 0.000 0.871 151 L CB -0.286 41.688 42.059 -0.143 0.000 1.036 151 L HN 0.257 nan 8.230 nan 0.000 0.459 152 A N 0.167 122.909 122.820 -0.129 0.000 2.351 152 A HA 0.367 4.687 4.320 -0.000 0.000 0.257 152 A C -0.112 177.422 177.584 -0.082 0.000 1.087 152 A CA -0.266 51.705 52.037 -0.110 0.000 0.798 152 A CB 0.248 19.181 19.000 -0.112 0.000 1.033 152 A HN 0.226 nan 8.150 nan 0.000 0.488 153 N N 0.000 118.660 118.700 -0.066 0.000 1.763 153 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 153 N CA 0.000 53.020 53.050 -0.051 0.000 0.885 153 N CB 0.000 38.465 38.487 -0.037 0.000 1.341 153 N HN 0.000 nan 8.380 nan 0.000 0.667