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 1gu0_1_B DATA FIRST_RESID 2 DATA SEQUENCE RSLANAPIMI LNGPNLNLLG QRQPEIYGSD TLADVEALCV KAAAAHGGTV DATA SEQUENCE DFRQSNHEGE LVDWIHEARL NHCGIVINPA AYSHTSVAIL DALNTCDGLP DATA SEQUENCE VVEVHISNIH QREPFRHHSY VSQRADGVVA GCGVQGYVFG VERIAALAG 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 R HA 0.000 nan 4.340 nan 0.000 0.208 2 R C 0.000 176.310 176.300 0.016 0.000 0.893 2 R CA 0.000 56.109 56.100 0.015 0.000 0.921 2 R CB 0.000 30.309 30.300 0.015 0.000 0.687 3 S N 1.664 117.371 115.700 0.013 0.000 2.624 3 S HA 0.231 4.701 4.470 -0.000 0.000 0.263 3 S C 1.127 175.736 174.600 0.016 0.000 1.287 3 S CA -0.672 57.537 58.200 0.015 0.000 0.990 3 S CB 0.930 64.139 63.200 0.015 0.000 0.950 3 S HN 0.540 nan 8.310 nan 0.000 0.561 4 L N 1.232 122.468 121.223 0.022 0.000 2.191 4 L HA 0.061 4.401 4.340 -0.000 0.000 0.212 4 L C 2.682 179.567 176.870 0.025 0.000 1.103 4 L CA 2.079 56.936 54.840 0.028 0.000 0.769 4 L CB -1.114 40.970 42.059 0.041 0.000 0.908 4 L HN 0.963 nan 8.230 nan 0.000 0.438 5 A N -1.370 121.463 122.820 0.022 0.000 2.072 5 A HA -0.103 4.216 4.320 -0.000 0.000 0.216 5 A C 2.037 179.622 177.584 0.002 0.000 1.156 5 A CA 1.356 53.402 52.037 0.014 0.000 0.701 5 A CB -0.569 18.440 19.000 0.016 0.000 0.816 5 A HN 0.567 nan 8.150 nan 0.000 0.458 6 N N -0.670 118.028 118.700 -0.002 0.000 2.251 6 N HA 0.264 5.004 4.740 -0.000 0.000 0.181 6 N C 0.414 175.905 175.510 -0.032 0.000 1.019 6 N CA 0.619 53.662 53.050 -0.013 0.000 0.862 6 N CB 0.062 38.544 38.487 -0.009 0.000 0.992 6 N HN 0.459 nan 8.380 nan 0.000 0.429 7 A N 0.483 123.281 122.820 -0.036 0.000 2.587 7 A HA 0.545 4.864 4.320 -0.000 0.000 0.293 7 A C -2.725 174.819 177.584 -0.067 0.000 1.087 7 A CA -1.294 50.694 52.037 -0.083 0.000 0.692 7 A CB 1.341 20.284 19.000 -0.095 0.000 1.291 7 A HN -0.158 nan 8.150 nan 0.000 0.407 8 P HA 0.445 nan 4.420 nan 0.000 0.276 8 P C -0.682 176.660 177.300 0.069 0.000 1.252 8 P CA -0.167 62.908 63.100 -0.041 0.000 0.802 8 P CB 0.509 32.164 31.700 -0.076 0.000 1.035 9 I N 1.230 121.869 120.570 0.114 0.000 2.342 9 I HA 0.218 4.388 4.170 -0.000 0.000 0.291 9 I C 0.836 177.067 176.117 0.191 0.000 1.010 9 I CA -0.706 60.680 61.300 0.142 0.000 1.308 9 I CB 0.770 38.830 38.000 0.100 0.000 1.400 9 I HN 0.257 nan 8.210 nan 0.000 0.488 10 M N 8.428 128.127 119.600 0.166 0.000 2.162 10 M HA 0.369 4.849 4.480 -0.000 0.000 0.356 10 M C -0.871 175.420 176.300 -0.015 0.000 1.303 10 M CA 0.305 55.608 55.300 0.004 0.000 1.116 10 M CB 0.251 32.676 32.600 -0.293 0.000 1.632 10 M HN 0.285 nan 8.290 nan 0.000 0.469 11 I N 7.629 128.172 120.570 -0.045 0.000 2.382 11 I HA 0.339 4.509 4.170 -0.000 0.000 0.286 11 I C -1.042 174.924 176.117 -0.253 0.000 1.002 11 I CA -0.430 60.814 61.300 -0.093 0.000 1.135 11 I CB 0.687 38.676 38.000 -0.017 0.000 1.288 11 I HN 0.696 nan 8.210 nan 0.000 0.448 12 L N 6.589 127.720 121.223 -0.154 0.000 2.329 12 L HA 0.531 4.871 4.340 -0.000 0.000 0.279 12 L C -0.099 176.715 176.870 -0.094 0.000 1.014 12 L CA -0.535 54.246 54.840 -0.098 0.000 0.814 12 L CB 1.678 43.752 42.059 0.026 0.000 1.257 12 L HN 0.509 nan 8.230 nan 0.000 0.424 13 N N 1.604 120.258 118.700 -0.077 0.000 2.314 13 N HA 0.404 5.144 4.740 -0.000 0.000 0.294 13 N C -0.123 175.397 175.510 0.017 0.000 1.029 13 N CA -0.301 52.726 53.050 -0.039 0.000 0.845 13 N CB 2.702 41.139 38.487 -0.083 0.000 1.321 13 N HN 0.770 nan 8.380 nan 0.000 0.481 14 G N 1.428 110.224 108.800 -0.008 0.000 2.508 14 G HA2 0.306 4.266 3.960 -0.000 0.000 0.278 14 G HA3 0.306 4.266 3.960 -0.000 0.000 0.278 14 G C -2.438 172.406 174.900 -0.093 0.000 1.389 14 G CA -0.813 44.267 45.100 -0.035 0.000 1.050 14 G HN 0.287 nan 8.290 nan 0.000 0.522 15 P HA 0.039 nan 4.420 nan 0.000 0.269 15 P C -0.186 177.022 177.300 -0.154 0.000 1.209 15 P CA 0.150 63.111 63.100 -0.233 0.000 0.776 15 P CB 0.919 32.350 31.700 -0.449 0.000 0.876 16 N N -0.087 118.549 118.700 -0.107 0.000 2.967 16 N HA -0.162 4.577 4.740 -0.000 0.000 0.218 16 N C 1.121 176.602 175.510 -0.047 0.000 0.870 16 N CA 1.029 54.033 53.050 -0.078 0.000 1.030 16 N CB -1.730 36.703 38.487 -0.090 0.000 1.027 16 N HN 0.400 nan 8.380 nan 0.000 0.603 17 L N 1.957 123.163 121.223 -0.028 0.000 2.291 17 L HA -0.063 4.277 4.340 -0.000 0.000 0.214 17 L C 2.143 179.027 176.870 0.022 0.000 1.120 17 L CA 1.227 56.072 54.840 0.008 0.000 0.799 17 L CB -0.420 41.661 42.059 0.037 0.000 0.925 17 L HN 0.341 nan 8.230 nan 0.000 0.446 18 N N 1.165 119.877 118.700 0.019 0.000 2.272 18 N HA -0.227 4.513 4.740 -0.000 0.000 0.185 18 N C 1.511 177.028 175.510 0.012 0.000 1.014 18 N CA 1.422 54.489 53.050 0.029 0.000 0.870 18 N CB -0.538 37.966 38.487 0.028 0.000 0.975 18 N HN 0.414 nan 8.380 nan 0.000 0.433 19 L N 0.302 121.519 121.223 -0.009 0.000 2.627 19 L HA 0.190 4.530 4.340 -0.000 0.000 0.233 19 L C 0.529 177.386 176.870 -0.022 0.000 1.144 19 L CA -0.544 54.284 54.840 -0.021 0.000 0.892 19 L CB -0.393 41.641 42.059 -0.041 0.000 1.039 19 L HN 0.070 nan 8.230 nan 0.000 0.442 20 L N 1.527 122.746 121.223 -0.007 0.000 2.628 20 L HA 0.106 4.446 4.340 -0.000 0.000 0.274 20 L C 1.292 178.167 176.870 0.007 0.000 1.209 20 L CA 1.279 56.119 54.840 0.001 0.000 0.930 20 L CB 0.140 42.215 42.059 0.027 0.000 1.183 20 L HN 0.350 nan 8.230 nan 0.000 0.492 21 G N 3.225 112.036 108.800 0.017 0.000 2.148 21 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.254 21 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.254 21 G C 0.599 175.515 174.900 0.026 0.000 0.981 21 G CA 0.642 45.762 45.100 0.034 0.000 0.670 21 G HN 0.685 nan 8.290 nan 0.000 0.528 22 Q N -1.334 118.473 119.800 0.011 0.000 2.155 22 Q HA 0.358 4.698 4.340 -0.000 0.000 0.220 22 Q C 2.022 178.029 176.000 0.011 0.000 0.819 22 Q CA -0.413 55.396 55.803 0.010 0.000 1.032 22 Q CB 0.765 29.503 28.738 0.000 0.000 1.151 22 Q HN 0.538 nan 8.270 nan 0.000 0.487 23 R N 0.545 121.056 120.500 0.019 0.000 1.806 23 R HA 0.206 4.546 4.340 -0.000 0.000 0.156 23 R C 0.590 176.947 176.300 0.095 0.000 1.954 23 R CA 1.050 57.164 56.100 0.024 0.000 1.548 23 R CB 0.153 30.412 30.300 -0.067 0.000 1.149 23 R HN 0.022 nan 8.270 nan 0.000 0.478 24 Q N 1.959 121.886 119.800 0.212 0.000 2.644 24 Q HA 0.316 4.656 4.340 -0.000 0.000 0.245 24 Q C -2.535 173.560 176.000 0.158 0.000 1.064 24 Q CA -2.076 53.843 55.803 0.193 0.000 0.860 24 Q CB 0.965 29.846 28.738 0.239 0.000 1.145 24 Q HN 0.185 nan 8.270 nan 0.000 0.515 25 P HA 0.369 nan 4.420 nan 0.000 0.258 25 P C 0.522 177.844 177.300 0.037 0.000 1.563 25 P CA 1.605 64.746 63.100 0.068 0.000 1.241 25 P CB 0.387 32.115 31.700 0.046 0.000 1.811 26 E N 0.637 120.848 120.200 0.020 0.000 1.744 26 E HA 0.000 4.350 4.350 -0.000 0.000 0.249 26 E C 1.373 177.929 176.600 -0.073 0.000 1.063 26 E CA 0.494 56.883 56.400 -0.017 0.000 1.656 26 E CB -1.209 28.485 29.700 -0.009 0.000 3.914 26 E HN 0.099 nan 8.360 nan 0.000 0.920 27 I N -0.022 120.467 120.570 -0.135 0.000 2.731 27 I HA 0.609 4.778 4.170 -0.000 0.000 0.260 27 I C 1.405 177.178 176.117 -0.574 0.000 1.138 27 I CA 1.003 62.082 61.300 -0.368 0.000 1.461 27 I CB -0.374 37.345 38.000 -0.469 0.000 1.128 27 I HN 0.425 nan 8.210 nan 0.000 0.438 28 Y N 0.630 120.936 120.300 0.011 0.000 2.457 28 Y HA 0.679 5.229 4.550 -0.001 0.000 0.333 28 Y C 1.261 177.168 175.900 0.012 0.000 1.119 28 Y CA -1.011 57.098 58.100 0.014 0.000 1.143 28 Y CB 0.778 39.248 38.460 0.016 0.000 1.230 28 Y HN 0.285 nan 8.280 nan 0.000 0.469 29 G N -0.092 108.805 108.800 0.161 0.000 2.518 29 G HA2 0.140 4.100 3.960 -0.000 0.000 0.284 29 G HA3 0.140 4.100 3.960 -0.000 0.000 0.284 29 G C 0.665 175.611 174.900 0.077 0.000 1.362 29 G CA 0.294 45.447 45.100 0.089 0.000 1.065 29 G HN 0.584 nan 8.290 nan 0.000 0.561 30 S N -1.358 114.370 115.700 0.046 0.000 2.649 30 S HA 0.155 4.625 4.470 -0.000 0.000 0.246 30 S C 0.211 174.820 174.600 0.015 0.000 1.057 30 S CA -0.277 57.941 58.200 0.031 0.000 1.051 30 S CB -0.018 63.194 63.200 0.020 0.000 1.018 30 S HN 0.550 nan 8.310 nan 0.000 0.569 31 D N 3.303 123.711 120.400 0.013 0.000 2.425 31 D HA 0.151 4.790 4.640 -0.000 0.000 0.247 31 D C 0.661 176.955 176.300 -0.010 0.000 1.147 31 D CA 0.578 54.573 54.000 -0.008 0.000 0.879 31 D CB 1.339 42.132 40.800 -0.012 0.000 1.179 31 D HN 0.448 nan 8.370 nan 0.000 0.456 32 T N -0.987 113.550 114.554 -0.029 0.000 2.910 32 T HA 0.190 4.540 4.350 -0.000 0.000 0.279 32 T C 1.245 175.915 174.700 -0.049 0.000 0.989 32 T CA -0.857 61.227 62.100 -0.027 0.000 0.968 32 T CB 0.976 69.827 68.868 -0.028 0.000 1.135 32 T HN 0.069 nan 8.240 nan 0.000 0.562 33 L N 0.935 122.145 121.223 -0.022 0.000 2.131 33 L HA 0.119 4.459 4.340 -0.000 0.000 0.210 33 L C 2.822 179.607 176.870 -0.141 0.000 1.092 33 L CA 2.175 57.014 54.840 -0.002 0.000 0.759 33 L CB -1.478 40.642 42.059 0.102 0.000 0.903 33 L HN 0.948 nan 8.230 nan 0.000 0.435 34 A N -1.099 121.640 122.820 -0.134 0.000 1.930 34 A HA -0.193 4.126 4.320 -0.000 0.000 0.217 34 A C 1.982 179.426 177.584 -0.234 0.000 1.175 34 A CA 1.713 53.630 52.037 -0.201 0.000 0.627 34 A CB -0.591 18.339 19.000 -0.116 0.000 0.815 34 A HN 0.463 nan 8.150 nan 0.000 0.443 35 D N -0.112 120.187 120.400 -0.169 0.000 2.117 35 D HA -0.111 4.529 4.640 -0.000 0.000 0.197 35 D C 2.078 178.243 176.300 -0.225 0.000 0.987 35 D CA 1.496 55.401 54.000 -0.158 0.000 0.829 35 D CB -0.385 40.355 40.800 -0.100 0.000 0.961 35 D HN 0.243 nan 8.370 nan 0.000 0.460 36 V N 1.202 120.946 119.914 -0.283 0.000 2.307 36 V HA -0.216 3.903 4.120 -0.000 0.000 0.245 36 V C 2.522 178.305 176.094 -0.519 0.000 1.045 36 V CA 1.807 63.884 62.300 -0.371 0.000 1.024 36 V CB -0.477 31.085 31.823 -0.436 0.000 0.651 36 V HN 0.218 nan 8.190 nan 0.000 0.449 37 E N 0.548 120.203 120.200 -0.909 0.000 2.085 37 E HA -0.253 4.097 4.350 -0.000 0.000 0.194 37 E C 2.202 178.488 176.600 -0.522 0.000 0.994 37 E CA 1.533 57.187 56.400 -1.244 0.000 0.801 37 E CB -0.279 28.474 29.700 -1.578 0.000 0.743 37 E HN 0.542 nan 8.360 nan 0.000 0.453 38 A N 1.206 123.808 122.820 -0.363 0.000 1.908 38 A HA -0.181 4.139 4.320 -0.000 0.000 0.218 38 A C 2.256 179.750 177.584 -0.150 0.000 1.181 38 A CA 1.429 53.341 52.037 -0.208 0.000 0.627 38 A CB -0.777 18.130 19.000 -0.154 0.000 0.818 38 A HN 0.361 nan 8.150 nan 0.000 0.445 39 L N -0.832 120.298 121.223 -0.154 0.000 2.042 39 L HA -0.271 4.068 4.340 -0.000 0.000 0.210 39 L C 2.723 179.563 176.870 -0.050 0.000 1.076 39 L CA 1.441 56.226 54.840 -0.092 0.000 0.749 39 L CB -0.623 41.381 42.059 -0.092 0.000 0.893 39 L HN 0.524 nan 8.230 nan 0.000 0.432 40 C N -1.415 117.849 119.300 -0.061 0.000 2.446 40 C HA -0.094 4.366 4.460 -0.000 0.000 0.277 40 C C 2.793 177.797 174.990 0.024 0.000 1.275 40 C CA 0.189 59.225 59.018 0.029 0.000 1.727 40 C CB -0.459 27.350 27.740 0.114 0.000 2.010 40 C HN 0.334 nan 8.230 nan 0.000 0.486 41 V N 1.340 121.238 119.914 -0.028 0.000 2.343 41 V HA -0.239 3.881 4.120 -0.000 0.000 0.247 41 V C 2.592 178.689 176.094 0.004 0.000 1.051 41 V CA 2.073 64.366 62.300 -0.012 0.000 1.036 41 V CB -0.661 31.133 31.823 -0.049 0.000 0.654 41 V HN 0.579 nan 8.190 nan 0.000 0.451 42 K N 0.230 120.624 120.400 -0.009 0.000 2.026 42 K HA -0.176 4.144 4.320 -0.000 0.000 0.208 42 K C 2.220 178.843 176.600 0.038 0.000 1.048 42 K CA 1.641 57.930 56.287 0.003 0.000 0.929 42 K CB -0.331 32.162 32.500 -0.012 0.000 0.713 42 K HN 0.408 nan 8.250 nan 0.000 0.439 43 A N 1.135 123.991 122.820 0.059 0.000 1.902 43 A HA -0.102 4.218 4.320 -0.000 0.000 0.217 43 A C 2.340 180.029 177.584 0.175 0.000 1.181 43 A CA 1.915 54.023 52.037 0.118 0.000 0.623 43 A CB -0.812 18.261 19.000 0.121 0.000 0.818 43 A HN 0.505 nan 8.150 nan 0.000 0.443 44 A N -0.046 122.851 122.820 0.127 0.000 1.908 44 A HA 0.102 4.422 4.320 -0.000 0.000 0.218 44 A C 2.518 180.179 177.584 0.129 0.000 1.181 44 A CA 2.269 54.386 52.037 0.134 0.000 0.627 44 A CB -1.083 17.971 19.000 0.089 0.000 0.818 44 A HN 1.120 nan 8.150 nan 0.000 0.445 45 A N -0.083 122.782 122.820 0.074 0.000 1.908 45 A HA 0.103 4.423 4.320 -0.000 0.000 0.218 45 A C 2.495 180.091 177.584 0.020 0.000 1.181 45 A CA 2.202 54.263 52.037 0.039 0.000 0.627 45 A CB -1.095 17.914 19.000 0.015 0.000 0.818 45 A HN 1.214 nan 8.150 nan 0.000 0.445 46 A N -1.380 121.444 122.820 0.008 0.000 2.032 46 A HA -0.215 4.104 4.320 -0.000 0.000 0.221 46 A C 1.774 179.205 177.584 -0.255 0.000 1.165 46 A CA 1.588 53.561 52.037 -0.106 0.000 0.645 46 A CB -0.803 18.128 19.000 -0.115 0.000 0.807 46 A HN 0.714 nan 8.150 nan 0.000 0.453 47 H N -1.492 117.591 119.070 0.021 0.000 2.520 47 H HA 0.277 4.833 4.556 -0.001 0.000 0.284 47 H C 1.461 176.798 175.328 0.016 0.000 1.037 47 H CA 0.399 56.460 56.048 0.021 0.000 1.168 47 H CB -0.041 29.738 29.762 0.028 0.000 1.497 47 H HN 0.619 nan 8.280 nan 0.000 0.547 48 G N 1.246 110.084 108.800 0.065 0.000 2.221 48 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.265 48 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.265 48 G C 0.557 175.492 174.900 0.058 0.000 1.041 48 G CA 0.372 45.500 45.100 0.046 0.000 0.807 48 G HN 0.698 nan 8.290 nan 0.000 0.502 49 G N -1.532 107.314 108.800 0.077 0.000 2.788 49 G HA2 0.994 4.954 3.960 -0.000 0.000 0.293 49 G HA3 0.994 4.954 3.960 -0.000 0.000 0.293 49 G C -0.095 174.833 174.900 0.047 0.000 1.305 49 G CA 0.493 45.629 45.100 0.061 0.000 1.005 49 G HN 1.286 nan 8.290 nan 0.000 0.496 50 T N -2.915 111.661 114.554 0.037 0.000 2.907 50 T HA 0.755 5.105 4.350 -0.000 0.000 0.290 50 T C -0.366 174.364 174.700 0.051 0.000 1.066 50 T CA -0.407 61.713 62.100 0.032 0.000 1.012 50 T CB 1.412 70.286 68.868 0.010 0.000 1.184 50 T HN 1.583 nan 8.240 nan 0.000 0.522 51 V N -1.434 118.517 119.914 0.061 0.000 2.914 51 V HA 0.823 4.943 4.120 -0.000 0.000 0.314 51 V C -1.664 174.493 176.094 0.105 0.000 1.084 51 V CA -0.868 61.493 62.300 0.101 0.000 0.963 51 V CB 1.988 33.891 31.823 0.133 0.000 1.025 51 V HN 1.024 nan 8.190 nan 0.000 0.432 52 D N 2.642 123.126 120.400 0.140 0.000 2.454 52 D HA 0.375 5.015 4.640 -0.000 0.000 0.247 52 D C -1.519 174.836 176.300 0.092 0.000 1.129 52 D CA -0.236 53.832 54.000 0.113 0.000 0.877 52 D CB 1.179 42.094 40.800 0.192 0.000 1.082 52 D HN 0.578 nan 8.370 nan 0.000 0.537 53 F N 4.231 124.140 119.950 -0.068 0.000 2.411 53 F HA 0.524 5.051 4.527 -0.001 0.000 0.352 53 F C -0.221 175.511 175.800 -0.114 0.000 1.123 53 F CA -0.412 57.545 58.000 -0.070 0.000 1.044 53 F CB 0.632 39.598 39.000 -0.057 0.000 1.135 53 F HN 0.200 nan 8.300 nan 0.000 0.461 54 R N 3.975 124.259 120.500 -0.359 0.000 2.774 54 R HA 0.512 4.851 4.340 -0.000 0.000 0.272 54 R C -1.568 174.663 176.300 -0.115 0.000 1.000 54 R CA -1.212 54.729 56.100 -0.265 0.000 0.906 54 R CB 2.268 32.174 30.300 -0.656 0.000 1.227 54 R HN 0.501 nan 8.270 nan 0.000 0.468 55 Q N 1.155 121.044 119.800 0.149 0.000 2.377 55 Q HA 0.516 4.855 4.340 -0.000 0.000 0.279 55 Q C -1.793 174.411 176.000 0.339 0.000 1.049 55 Q CA -0.346 55.584 55.803 0.210 0.000 0.825 55 Q CB 2.793 31.596 28.738 0.109 0.000 1.401 55 Q HN 0.614 nan 8.270 nan 0.000 0.404 56 S N 2.249 118.073 115.700 0.206 0.000 2.535 56 S HA 0.408 4.878 4.470 -0.000 0.000 0.272 56 S C -0.455 174.167 174.600 0.037 0.000 1.149 56 S CA -0.461 57.808 58.200 0.115 0.000 0.888 56 S CB 0.862 64.000 63.200 -0.103 0.000 1.110 56 S HN 0.667 nan 8.310 nan 0.000 0.463 57 N N 1.980 120.667 118.700 -0.022 0.000 2.467 57 N HA 0.064 4.804 4.740 -0.000 0.000 0.184 57 N C -0.363 175.061 175.510 -0.142 0.000 1.106 57 N CA 0.559 53.514 53.050 -0.158 0.000 0.892 57 N CB -0.056 38.270 38.487 -0.268 0.000 0.969 57 N HN 0.611 nan 8.380 nan 0.000 0.454 58 H N 0.378 119.475 119.070 0.045 0.000 2.488 58 H HA 0.097 4.653 4.556 -0.001 0.000 0.322 58 H C 0.898 176.177 175.328 -0.082 0.000 1.078 58 H CA -0.250 55.799 56.048 0.002 0.000 1.260 58 H CB 2.185 31.880 29.762 -0.112 0.000 1.425 58 H HN 0.189 nan 8.280 nan 0.000 0.471 59 E N 3.256 123.393 120.200 -0.105 0.000 2.058 59 E HA -0.148 4.201 4.350 -0.000 0.000 0.194 59 E C 2.001 178.436 176.600 -0.276 0.000 0.997 59 E CA 1.331 57.471 56.400 -0.433 0.000 0.801 59 E CB -0.156 29.093 29.700 -0.751 0.000 0.746 59 E HN 0.898 nan 8.360 nan 0.000 0.450 60 G N 0.697 109.368 108.800 -0.214 0.000 2.418 60 G HA2 -0.331 3.629 3.960 -0.000 0.000 0.217 60 G HA3 -0.331 3.629 3.960 -0.000 0.000 0.217 60 G C 1.439 176.167 174.900 -0.286 0.000 1.158 60 G CA 0.900 45.873 45.100 -0.212 0.000 0.771 60 G HN 0.423 nan 8.290 nan 0.000 0.545 61 E N -0.079 119.915 120.200 -0.344 0.000 2.106 61 E HA -0.040 4.309 4.350 -0.000 0.000 0.192 61 E C 2.467 178.584 176.600 -0.806 0.000 0.984 61 E CA 0.423 56.455 56.400 -0.613 0.000 0.806 61 E CB -0.175 29.116 29.700 -0.683 0.000 0.750 61 E HN 0.466 nan 8.360 nan 0.000 0.458 62 L N 0.015 120.935 121.223 -0.504 0.000 2.083 62 L HA -0.164 4.176 4.340 -0.000 0.000 0.209 62 L C 2.447 179.169 176.870 -0.246 0.000 1.083 62 L CA 0.570 55.224 54.840 -0.311 0.000 0.752 62 L CB -0.267 41.722 42.059 -0.116 0.000 0.899 62 L HN 0.091 nan 8.230 nan 0.000 0.433 63 V N -0.242 119.493 119.914 -0.299 0.000 2.295 63 V HA -0.286 3.834 4.120 -0.000 0.000 0.246 63 V C 2.151 177.935 176.094 -0.517 0.000 1.049 63 V CA 1.901 63.977 62.300 -0.373 0.000 1.024 63 V CB -0.477 31.151 31.823 -0.324 0.000 0.648 63 V HN 0.436 nan 8.190 nan 0.000 0.447 64 D N -0.847 119.332 120.400 -0.369 0.000 2.116 64 D HA -0.210 4.430 4.640 -0.000 0.000 0.193 64 D C 1.935 178.242 176.300 0.012 0.000 0.998 64 D CA 1.385 55.273 54.000 -0.187 0.000 0.836 64 D CB -0.293 40.432 40.800 -0.126 0.000 0.951 64 D HN 0.526 nan 8.370 nan 0.000 0.449 65 W N 0.986 122.206 121.300 -0.133 0.000 2.374 65 W HA 0.052 4.712 4.660 -0.001 0.000 0.288 65 W C 2.363 178.797 176.519 -0.141 0.000 1.218 65 W CA -0.104 57.172 57.345 -0.116 0.000 1.245 65 W CB -1.011 28.384 29.460 -0.109 0.000 1.126 65 W HN 0.040 nan 8.180 nan 0.000 0.545 66 I N -1.065 119.522 120.570 0.028 0.000 2.353 66 I HA -0.282 3.887 4.170 -0.000 0.000 0.248 66 I C 2.229 178.382 176.117 0.060 0.000 1.119 66 I CA 1.317 62.608 61.300 -0.016 0.000 1.417 66 I CB -0.605 37.353 38.000 -0.071 0.000 1.078 66 I HN 0.021 nan 8.210 nan 0.000 0.421 67 H N -0.092 119.002 119.070 0.041 0.000 2.387 67 H HA -0.220 4.336 4.556 -0.001 0.000 0.299 67 H C 2.203 177.562 175.328 0.051 0.000 1.099 67 H CA 1.376 57.447 56.048 0.037 0.000 1.315 67 H CB 0.093 29.873 29.762 0.030 0.000 1.380 67 H HN 0.380 nan 8.280 nan 0.000 0.513 68 E N 0.957 121.269 120.200 0.187 0.000 2.051 68 E HA -0.178 4.171 4.350 -0.000 0.000 0.192 68 E C 2.461 179.135 176.600 0.124 0.000 0.991 68 E CA 0.844 57.330 56.400 0.143 0.000 0.799 68 E CB -0.069 29.709 29.700 0.130 0.000 0.748 68 E HN 0.448 nan 8.360 nan 0.000 0.449 69 A N 1.675 124.499 122.820 0.006 0.000 1.940 69 A HA -0.224 4.096 4.320 -0.000 0.000 0.219 69 A C 2.205 179.858 177.584 0.114 0.000 1.176 69 A CA 1.645 53.659 52.037 -0.039 0.000 0.631 69 A CB -0.682 18.213 19.000 -0.174 0.000 0.814 69 A HN 0.294 nan 8.150 nan 0.000 0.446 70 R N -0.458 120.101 120.500 0.099 0.000 2.127 70 R HA -0.086 4.254 4.340 -0.000 0.000 0.238 70 R C 1.462 177.817 176.300 0.092 0.000 1.134 70 R CA 1.733 57.889 56.100 0.093 0.000 0.975 70 R CB -0.262 30.098 30.300 0.101 0.000 0.865 70 R HN 0.540 nan 8.270 nan 0.000 0.447 71 L N -0.566 120.722 121.223 0.108 0.000 2.515 71 L HA 0.133 4.473 4.340 -0.000 0.000 0.223 71 L C 1.096 178.024 176.870 0.096 0.000 1.079 71 L CA 0.245 55.137 54.840 0.087 0.000 0.857 71 L CB 0.157 42.259 42.059 0.073 0.000 1.050 71 L HN 0.183 nan 8.230 nan 0.000 0.476 72 N N -1.970 116.832 118.700 0.170 0.000 2.166 72 N HA 0.116 4.856 4.740 -0.000 0.000 0.213 72 N C -0.285 175.230 175.510 0.009 0.000 1.222 72 N CA 0.065 53.185 53.050 0.117 0.000 0.900 72 N CB 1.023 39.597 38.487 0.145 0.000 1.055 72 N HN 0.264 nan 8.380 nan 0.000 0.515 73 H N -0.691 118.389 119.070 0.017 0.000 2.771 73 H HA 0.248 4.804 4.556 -0.001 0.000 0.367 73 H C 1.012 176.350 175.328 0.017 0.000 1.172 73 H CA -0.999 55.058 56.048 0.014 0.000 1.186 73 H CB 1.371 31.140 29.762 0.012 0.000 1.790 73 H HN 0.062 nan 8.280 nan 0.000 0.556 74 C N -0.560 118.811 119.300 0.119 0.000 2.697 74 C HA 0.719 5.179 4.460 -0.000 0.000 0.267 74 C C 0.949 175.981 174.990 0.070 0.000 1.278 74 C CA 0.408 59.469 59.018 0.072 0.000 1.708 74 C CB -1.225 26.540 27.740 0.042 0.000 1.860 74 C HN 0.916 nan 8.230 nan 0.000 0.589 75 G N -0.166 108.688 108.800 0.091 0.000 2.328 75 G HA2 0.510 4.469 3.960 -0.000 0.000 0.295 75 G HA3 0.510 4.469 3.960 -0.000 0.000 0.295 75 G C -1.876 173.057 174.900 0.054 0.000 1.413 75 G CA -0.695 44.441 45.100 0.060 0.000 0.817 75 G HN 0.254 nan 8.290 nan 0.000 0.546 76 I N 0.126 120.714 120.570 0.029 0.000 2.498 76 I HA 0.514 4.683 4.170 -0.000 0.000 0.290 76 I C -0.516 175.605 176.117 0.006 0.000 1.032 76 I CA -1.185 60.121 61.300 0.010 0.000 1.073 76 I CB 2.378 40.375 38.000 -0.004 0.000 1.251 76 I HN 0.244 nan 8.210 nan 0.000 0.426 77 V N 7.073 126.990 119.914 0.006 0.000 2.384 77 V HA 0.514 4.633 4.120 -0.000 0.000 0.287 77 V C -0.363 175.709 176.094 -0.037 0.000 1.020 77 V CA -0.549 61.749 62.300 -0.005 0.000 0.850 77 V CB 2.060 33.910 31.823 0.046 0.000 0.987 77 V HN 0.530 nan 8.190 nan 0.000 0.436 78 I N 4.407 124.928 120.570 -0.082 0.000 2.569 78 I HA 0.521 4.690 4.170 -0.000 0.000 0.290 78 I C -1.036 174.966 176.117 -0.191 0.000 1.088 78 I CA -0.505 60.736 61.300 -0.099 0.000 1.047 78 I CB 2.091 40.054 38.000 -0.062 0.000 1.237 78 I HN 0.593 nan 8.210 nan 0.000 0.421 79 N N 8.976 127.565 118.700 -0.186 0.000 2.699 79 N HA 0.420 5.160 4.740 -0.000 0.000 0.232 79 N C -2.264 173.146 175.510 -0.166 0.000 1.027 79 N CA -2.323 50.566 53.050 -0.268 0.000 0.920 79 N CB 1.452 39.829 38.487 -0.183 0.000 1.148 79 N HN 0.342 nan 8.380 nan 0.000 0.509 80 P HA 0.092 nan 4.420 nan 0.000 0.237 80 P C 0.508 177.768 177.300 -0.066 0.000 1.178 80 P CA 0.582 63.647 63.100 -0.059 0.000 0.766 80 P CB 0.222 31.910 31.700 -0.020 0.000 0.876 81 A N 0.478 123.246 122.820 -0.088 0.000 5.585 81 A HA -0.295 4.024 4.320 -0.000 0.000 0.295 81 A C 2.007 179.552 177.584 -0.065 0.000 1.985 81 A CA 1.676 53.688 52.037 -0.042 0.000 0.716 81 A CB -2.137 16.809 19.000 -0.090 0.000 1.237 81 A HN 0.275 nan 8.150 nan 0.000 0.371 82 A N -3.039 119.730 122.820 -0.085 0.000 1.972 82 A HA 0.100 4.420 4.320 -0.000 0.000 0.219 82 A C 1.788 179.400 177.584 0.046 0.000 1.169 82 A CA 2.509 54.556 52.037 0.017 0.000 0.635 82 A CB -0.711 18.262 19.000 -0.044 0.000 0.810 82 A HN 1.201 nan 8.150 nan 0.000 0.446 83 Y N 0.966 121.266 120.300 -0.000 0.000 2.483 83 Y HA -0.113 4.437 4.550 -0.001 0.000 0.291 83 Y C 2.791 178.673 175.900 -0.031 0.000 1.143 83 Y CA 0.372 58.472 58.100 -0.000 0.000 1.289 83 Y CB -1.106 37.343 38.460 -0.019 0.000 0.983 83 Y HN 0.290 nan 8.280 nan 0.000 0.556 84 S N -0.765 114.905 115.700 -0.050 0.000 2.387 84 S HA -0.207 4.262 4.470 -0.000 0.000 0.230 84 S C 1.523 176.052 174.600 -0.118 0.000 1.035 84 S CA 1.650 59.751 58.200 -0.166 0.000 1.014 84 S CB -0.313 62.629 63.200 -0.431 0.000 0.836 84 S HN 0.610 nan 8.310 nan 0.000 0.466 85 H N 0.053 119.247 119.070 0.206 0.000 2.562 85 H HA 0.163 4.719 4.556 -0.001 0.000 0.267 85 H C 2.236 177.773 175.328 0.347 0.000 0.959 85 H CA 1.574 57.742 56.048 0.200 0.000 1.204 85 H CB -0.302 29.595 29.762 0.224 0.000 1.430 85 H HN 0.609 nan 8.280 nan 0.000 0.545 86 T N -3.261 111.567 114.554 0.456 0.000 2.959 86 T HA 0.123 4.473 4.350 -0.000 0.000 0.254 86 T C 0.977 175.838 174.700 0.267 0.000 1.003 86 T CA -0.180 62.161 62.100 0.402 0.000 0.950 86 T CB 0.129 69.168 68.868 0.285 0.000 1.090 86 T HN 0.029 nan 8.240 nan 0.000 0.503 87 S N 1.394 117.228 115.700 0.224 0.000 2.488 87 S HA 0.456 4.926 4.470 -0.000 0.000 0.310 87 S C 1.137 175.631 174.600 -0.176 0.000 1.093 87 S CA -0.622 57.555 58.200 -0.038 0.000 1.129 87 S CB 0.428 63.577 63.200 -0.085 0.000 0.989 87 S HN 0.228 nan 8.310 nan 0.000 0.479 88 V N 5.192 124.856 119.914 -0.416 0.000 2.490 88 V HA -0.158 3.962 4.120 -0.000 0.000 0.250 88 V C 2.697 178.667 176.094 -0.207 0.000 1.061 88 V CA 2.206 64.238 62.300 -0.446 0.000 1.064 88 V CB -1.140 30.397 31.823 -0.476 0.000 0.670 88 V HN 0.889 nan 8.190 nan 0.000 0.461 89 A N 0.093 122.808 122.820 -0.175 0.000 1.883 89 A HA -0.211 4.108 4.320 -0.000 0.000 0.217 89 A C 2.183 179.701 177.584 -0.109 0.000 1.186 89 A CA 2.087 54.045 52.037 -0.131 0.000 0.624 89 A CB -0.548 18.359 19.000 -0.155 0.000 0.822 89 A HN 0.498 nan 8.150 nan 0.000 0.444 90 I N -0.757 119.744 120.570 -0.115 0.000 2.394 90 I HA -0.197 3.973 4.170 -0.000 0.000 0.251 90 I C 2.380 178.475 176.117 -0.035 0.000 1.136 90 I CA 1.024 62.276 61.300 -0.080 0.000 1.425 90 I CB -0.135 37.831 38.000 -0.057 0.000 1.079 90 I HN 0.452 nan 8.210 nan 0.000 0.425 91 L N 0.511 121.720 121.223 -0.024 0.000 2.056 91 L HA -0.188 4.152 4.340 -0.000 0.000 0.207 91 L C 1.829 178.703 176.870 0.007 0.000 1.078 91 L CA 2.017 56.864 54.840 0.012 0.000 0.749 91 L CB -0.705 41.379 42.059 0.040 0.000 0.901 91 L HN 0.116 nan 8.230 nan 0.000 0.433 92 D N 0.052 120.443 120.400 -0.015 0.000 2.178 92 D HA -0.077 4.562 4.640 -0.000 0.000 0.202 92 D C 2.233 178.556 176.300 0.038 0.000 0.974 92 D CA 1.318 55.321 54.000 0.005 0.000 0.841 92 D CB -0.136 40.658 40.800 -0.010 0.000 0.953 92 D HN 0.509 nan 8.370 nan 0.000 0.478 93 A N 0.872 123.712 122.820 0.033 0.000 1.865 93 A HA -0.169 4.151 4.320 -0.000 0.000 0.217 93 A C 2.348 179.976 177.584 0.073 0.000 1.191 93 A CA 1.126 53.209 52.037 0.077 0.000 0.623 93 A CB -0.968 17.994 19.000 -0.062 0.000 0.826 93 A HN 0.231 nan 8.150 nan 0.000 0.444 94 L N -0.463 120.780 121.223 0.033 0.000 2.127 94 L HA -0.246 4.094 4.340 -0.000 0.000 0.211 94 L C 2.181 179.077 176.870 0.042 0.000 1.089 94 L CA 1.701 56.561 54.840 0.035 0.000 0.757 94 L CB -0.648 41.425 42.059 0.024 0.000 0.899 94 L HN 0.507 nan 8.230 nan 0.000 0.434 95 N N -1.141 117.583 118.700 0.041 0.000 2.459 95 N HA -0.140 4.600 4.740 -0.000 0.000 0.181 95 N C 1.659 177.191 175.510 0.037 0.000 1.046 95 N CA 1.294 54.366 53.050 0.037 0.000 0.904 95 N CB 0.067 38.573 38.487 0.032 0.000 0.964 95 N HN 0.455 nan 8.380 nan 0.000 0.444 96 T N -2.354 112.230 114.554 0.049 0.000 3.055 96 T HA 0.009 4.359 4.350 -0.000 0.000 0.265 96 T C 1.209 175.933 174.700 0.041 0.000 1.111 96 T CA 0.241 62.365 62.100 0.039 0.000 1.118 96 T CB -0.551 68.340 68.868 0.037 0.000 0.909 96 T HN 0.118 nan 8.240 nan 0.000 0.501 97 C N 3.569 122.899 119.300 0.051 0.000 3.585 97 C HA 0.227 4.687 4.460 -0.000 0.000 0.575 97 C C 0.119 175.130 174.990 0.035 0.000 1.068 97 C CA -1.489 57.557 59.018 0.047 0.000 1.113 97 C CB -2.815 24.954 27.740 0.049 0.000 1.381 97 C HN 0.526 nan 8.230 nan 0.000 0.635 98 D N 0.474 120.891 120.400 0.028 0.000 2.458 98 D HA 0.394 5.034 4.640 -0.000 0.000 0.243 98 D C 1.365 177.679 176.300 0.023 0.000 1.146 98 D CA 1.628 55.642 54.000 0.023 0.000 0.877 98 D CB 0.378 41.189 40.800 0.018 0.000 1.176 98 D HN 0.583 nan 8.370 nan 0.000 0.461 99 G N 1.244 110.056 108.800 0.022 0.000 2.212 99 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.266 99 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.266 99 G C 0.187 175.101 174.900 0.023 0.000 0.978 99 G CA -0.099 45.013 45.100 0.020 0.000 0.632 99 G HN 0.464 nan 8.290 nan 0.000 0.537 100 L N 2.700 123.939 121.223 0.027 0.000 2.349 100 L HA 0.612 4.951 4.340 -0.000 0.000 0.275 100 L C -1.668 175.217 176.870 0.026 0.000 1.115 100 L CA -1.972 52.886 54.840 0.031 0.000 0.820 100 L CB 0.611 42.692 42.059 0.038 0.000 1.135 100 L HN -0.041 nan 8.230 nan 0.000 0.445 101 P HA 0.274 nan 4.420 nan 0.000 0.276 101 P C -1.425 175.886 177.300 0.019 0.000 1.230 101 P CA -0.165 62.946 63.100 0.020 0.000 0.776 101 P CB 1.186 32.896 31.700 0.017 0.000 0.888 102 V N 3.658 123.581 119.914 0.015 0.000 2.777 102 V HA 0.363 4.482 4.120 -0.000 0.000 0.306 102 V C -0.427 175.670 176.094 0.005 0.000 1.112 102 V CA -0.615 61.691 62.300 0.010 0.000 0.917 102 V CB 2.600 34.429 31.823 0.011 0.000 1.018 102 V HN 0.229 nan 8.190 nan 0.000 0.426 103 V N 3.329 123.241 119.914 -0.005 0.000 2.577 103 V HA 0.491 4.611 4.120 -0.000 0.000 0.303 103 V C -0.317 175.751 176.094 -0.044 0.000 1.042 103 V CA -0.630 61.663 62.300 -0.011 0.000 0.872 103 V CB 1.990 33.813 31.823 -0.000 0.000 0.998 103 V HN 0.953 nan 8.190 nan 0.000 0.423 104 E N 3.187 123.357 120.200 -0.049 0.000 2.216 104 E HA 0.675 5.025 4.350 -0.000 0.000 0.279 104 E C -1.640 174.869 176.600 -0.151 0.000 0.997 104 E CA -0.408 55.928 56.400 -0.107 0.000 0.817 104 E CB 1.939 31.612 29.700 -0.046 0.000 1.096 104 E HN 0.484 nan 8.360 nan 0.000 0.393 105 V N 5.219 124.943 119.914 -0.317 0.000 2.531 105 V HA 0.285 4.405 4.120 -0.000 0.000 0.301 105 V C -0.790 174.970 176.094 -0.556 0.000 1.034 105 V CA -0.794 61.289 62.300 -0.362 0.000 0.865 105 V CB 1.775 33.270 31.823 -0.546 0.000 0.995 105 V HN 0.709 nan 8.190 nan 0.000 0.424 106 H N 4.719 123.711 119.070 -0.131 0.000 2.489 106 H HA 0.484 5.040 4.556 -0.001 0.000 0.343 106 H C 0.777 176.072 175.328 -0.056 0.000 1.086 106 H CA -0.479 55.517 56.048 -0.088 0.000 1.198 106 H CB 2.667 32.389 29.762 -0.067 0.000 1.490 106 H HN 0.509 nan 8.280 nan 0.000 0.504 107 I N 1.296 121.911 120.570 0.076 0.000 2.202 107 I HA -0.190 3.980 4.170 -0.000 0.000 0.242 107 I C 1.297 177.472 176.117 0.096 0.000 1.091 107 I CA 1.004 62.359 61.300 0.092 0.000 1.368 107 I CB 0.060 38.140 38.000 0.133 0.000 1.058 107 I HN 0.419 nan 8.210 nan 0.000 0.410 108 S N 0.831 116.592 115.700 0.101 0.000 2.646 108 S HA 0.176 4.645 4.470 -0.000 0.000 0.276 108 S C 0.074 174.697 174.600 0.037 0.000 1.222 108 S CA -0.759 57.485 58.200 0.073 0.000 1.014 108 S CB 1.330 64.574 63.200 0.074 0.000 0.991 108 S HN 0.197 nan 8.310 nan 0.000 0.533 109 N N 1.576 120.283 118.700 0.012 0.000 2.448 109 N HA 0.088 4.828 4.740 -0.000 0.000 0.250 109 N C 1.190 176.620 175.510 -0.132 0.000 1.136 109 N CA -0.716 52.318 53.050 -0.026 0.000 0.953 109 N CB -0.358 38.138 38.487 0.014 0.000 1.251 109 N HN 0.778 nan 8.380 nan 0.000 0.502 110 I N 0.562 120.954 120.570 -0.297 0.000 2.530 110 I HA -0.198 3.972 4.170 -0.000 0.000 0.257 110 I C 0.869 176.723 176.117 -0.439 0.000 1.179 110 I CA 1.141 62.206 61.300 -0.391 0.000 1.440 110 I CB -0.340 37.337 38.000 -0.540 0.000 1.087 110 I HN 0.374 nan 8.210 nan 0.000 0.440 111 H N 1.555 120.479 119.070 -0.242 0.000 2.559 111 H HA 0.052 4.608 4.556 -0.000 0.000 0.273 111 H C 1.274 176.356 175.328 -0.411 0.000 1.000 111 H CA 0.806 56.557 56.048 -0.494 0.000 1.195 111 H CB -0.110 29.441 29.762 -0.352 0.000 1.368 111 H HN 0.675 nan 8.280 nan 0.000 0.592 112 Q N 0.418 120.151 119.800 -0.112 0.000 2.282 112 Q HA 0.149 4.488 4.340 -0.000 0.000 0.206 112 Q C 0.678 176.687 176.000 0.015 0.000 0.878 112 Q CA -0.049 55.733 55.803 -0.035 0.000 0.944 112 Q CB 1.007 29.734 28.738 -0.018 0.000 1.100 112 Q HN 0.355 nan 8.270 nan 0.000 0.509 113 R N 0.740 121.255 120.500 0.024 0.000 2.748 113 R HA 0.290 4.630 4.340 -0.000 0.000 0.220 113 R C -0.298 176.001 176.300 -0.001 0.000 1.404 113 R CA -0.892 55.201 56.100 -0.012 0.000 1.039 113 R CB 0.326 30.567 30.300 -0.098 0.000 1.904 113 R HN -0.025 nan 8.270 nan 0.000 0.529 114 E N 1.649 121.688 120.200 -0.268 0.000 2.481 114 E HA -0.070 4.280 4.350 -0.000 0.000 0.263 114 E C -1.881 174.249 176.600 -0.784 0.000 0.992 114 E CA -0.555 55.573 56.400 -0.453 0.000 0.938 114 E CB 0.031 29.353 29.700 -0.629 0.000 0.933 114 E HN 0.275 nan 8.360 nan 0.000 0.453 115 P HA -0.221 nan 4.420 nan 0.000 0.218 115 P C 0.683 177.618 177.300 -0.608 0.000 1.146 115 P CA 1.165 63.671 63.100 -0.991 0.000 0.820 115 P CB -0.040 31.424 31.700 -0.394 0.000 0.778 116 F N -1.170 118.569 119.950 -0.352 0.000 2.604 116 F HA 0.084 4.611 4.527 -0.000 0.000 0.298 116 F C 1.548 177.121 175.800 -0.379 0.000 1.131 116 F CA 0.431 58.277 58.000 -0.257 0.000 1.457 116 F CB -1.025 37.872 39.000 -0.172 0.000 1.095 116 F HN -0.221 nan 8.300 nan 0.000 0.574 117 R N -0.276 119.677 120.500 -0.913 0.000 2.310 117 R HA 0.108 4.448 4.340 -0.000 0.000 0.202 117 R C 1.234 177.370 176.300 -0.273 0.000 0.933 117 R CA 0.482 56.035 56.100 -0.912 0.000 1.054 117 R CB -0.689 29.149 30.300 -0.770 0.000 0.985 117 R HN 0.546 nan 8.270 nan 0.000 0.489 118 H N -0.861 118.062 119.070 -0.245 0.000 2.495 118 H HA -0.013 4.543 4.556 -0.000 0.000 0.287 118 H C 0.529 175.877 175.328 0.033 0.000 1.033 118 H CA 0.246 56.249 56.048 -0.075 0.000 1.307 118 H CB 0.233 30.003 29.762 0.014 0.000 1.401 118 H HN 0.138 nan 8.280 nan 0.000 0.555 119 H N 0.701 119.822 119.070 0.085 0.000 2.459 119 H HA 0.296 4.852 4.556 -0.001 0.000 0.332 119 H C -1.002 174.386 175.328 0.099 0.000 1.094 119 H CA -0.279 55.796 56.048 0.046 0.000 1.224 119 H CB 1.762 31.493 29.762 -0.051 0.000 1.449 119 H HN 0.028 nan 8.280 nan 0.000 0.484 120 S N 4.494 119.776 115.700 -0.696 0.000 2.605 120 S HA 0.191 4.660 4.470 -0.000 0.000 0.308 120 S C 0.092 174.299 174.600 -0.655 0.000 1.113 120 S CA -0.634 57.268 58.200 -0.497 0.000 1.049 120 S CB 0.489 63.590 63.200 -0.165 0.000 1.001 120 S HN 0.581 nan 8.310 nan 0.000 0.480 121 Y N 3.335 123.456 120.300 -0.299 0.000 2.224 121 Y HA -0.089 4.461 4.550 -0.000 0.000 0.289 121 Y C 2.377 178.256 175.900 -0.034 0.000 1.146 121 Y CA 1.242 59.311 58.100 -0.052 0.000 1.182 121 Y CB -0.472 38.031 38.460 0.071 0.000 0.983 121 Y HN 0.585 nan 8.280 nan 0.000 0.524 122 V N -0.996 118.975 119.914 0.094 0.000 2.515 122 V HA -0.248 3.871 4.120 -0.000 0.000 0.250 122 V C 1.980 178.099 176.094 0.041 0.000 1.058 122 V CA 1.990 64.327 62.300 0.062 0.000 1.064 122 V CB -0.803 31.041 31.823 0.036 0.000 0.675 122 V HN 0.360 nan 8.190 nan 0.000 0.461 123 S N 0.755 116.465 115.700 0.016 0.000 2.507 123 S HA -0.205 4.264 4.470 -0.000 0.000 0.235 123 S C 1.790 176.412 174.600 0.036 0.000 0.988 123 S CA 1.186 59.400 58.200 0.023 0.000 0.944 123 S CB -0.321 62.888 63.200 0.015 0.000 0.762 123 S HN 0.893 nan 8.310 nan 0.000 0.526 124 Q N 0.487 120.320 119.800 0.055 0.000 2.424 124 Q HA 0.196 4.536 4.340 -0.000 0.000 0.204 124 Q C 1.874 177.910 176.000 0.060 0.000 0.933 124 Q CA 0.445 56.290 55.803 0.069 0.000 0.929 124 Q CB -0.068 28.732 28.738 0.103 0.000 1.037 124 Q HN 0.216 nan 8.270 nan 0.000 0.511 125 R N 1.541 122.074 120.500 0.054 0.000 2.221 125 R HA 0.308 4.648 4.340 -0.000 0.000 0.195 125 R C 0.053 176.372 176.300 0.033 0.000 0.956 125 R CA 0.667 56.793 56.100 0.043 0.000 1.064 125 R CB -0.248 30.078 30.300 0.043 0.000 1.049 125 R HN 0.200 nan 8.270 nan 0.000 0.534 126 A N 1.626 124.464 122.820 0.031 0.000 2.520 126 A HA 0.074 4.394 4.320 -0.000 0.000 0.245 126 A C 0.308 177.905 177.584 0.021 0.000 1.072 126 A CA 0.196 52.246 52.037 0.022 0.000 0.761 126 A CB 0.098 19.110 19.000 0.020 0.000 1.004 126 A HN 0.450 nan 8.150 nan 0.000 0.499 127 D N 2.059 122.470 120.400 0.017 0.000 2.117 127 D HA -0.028 4.612 4.640 -0.000 0.000 0.197 127 D C 0.995 177.303 176.300 0.014 0.000 0.987 127 D CA 1.998 56.007 54.000 0.015 0.000 0.829 127 D CB 0.147 40.954 40.800 0.012 0.000 0.961 127 D HN 0.680 nan 8.370 nan 0.000 0.460 128 G N -0.505 108.304 108.800 0.014 0.000 2.619 128 G HA2 0.509 4.469 3.960 -0.000 0.000 0.296 128 G HA3 0.509 4.469 3.960 -0.000 0.000 0.296 128 G C -1.404 173.509 174.900 0.022 0.000 1.334 128 G CA -0.395 44.715 45.100 0.016 0.000 0.934 128 G HN -0.033 nan 8.290 nan 0.000 0.476 129 V N 0.432 120.367 119.914 0.034 0.000 2.623 129 V HA 0.591 4.711 4.120 -0.000 0.000 0.304 129 V C -0.626 175.510 176.094 0.070 0.000 1.054 129 V CA -0.717 61.617 62.300 0.056 0.000 0.882 129 V CB 1.738 33.612 31.823 0.085 0.000 1.002 129 V HN 0.609 nan 8.190 nan 0.000 0.424 130 V N 3.588 123.545 119.914 0.071 0.000 2.483 130 V HA 0.907 5.027 4.120 -0.000 0.000 0.297 130 V C 0.066 176.224 176.094 0.107 0.000 1.027 130 V CA -0.292 62.064 62.300 0.093 0.000 0.855 130 V CB 1.720 33.611 31.823 0.112 0.000 0.995 130 V HN 1.068 nan 8.190 nan 0.000 0.424 131 A N 3.120 126.017 122.820 0.129 0.000 2.422 131 A HA 0.790 5.110 4.320 -0.000 0.000 0.302 131 A C 0.718 178.365 177.584 0.105 0.000 1.041 131 A CA -0.054 52.060 52.037 0.128 0.000 0.708 131 A CB 1.615 20.683 19.000 0.113 0.000 1.257 131 A HN 2.072 nan 8.150 nan 0.000 0.414 132 G N -0.056 108.797 108.800 0.089 0.000 2.198 132 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.260 132 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.260 132 G C 0.533 175.485 174.900 0.088 0.000 1.025 132 G CA 0.498 45.644 45.100 0.077 0.000 0.769 132 G HN 1.277 nan 8.290 nan 0.000 0.507 133 C N 0.682 120.041 119.300 0.099 0.000 2.760 133 C HA 0.645 5.105 4.460 -0.000 0.000 0.293 133 C C 1.911 176.930 174.990 0.048 0.000 1.383 133 C CA 0.213 59.299 59.018 0.113 0.000 1.771 133 C CB -1.247 26.626 27.740 0.222 0.000 2.353 133 C HN 1.941 nan 8.230 nan 0.000 0.578 134 G N 1.400 110.233 108.800 0.056 0.000 2.641 134 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.254 134 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.254 134 G C 0.775 175.721 174.900 0.078 0.000 1.315 134 G CA 0.405 45.539 45.100 0.058 0.000 0.907 134 G HN 1.054 nan 8.290 nan 0.000 0.572 135 V N -2.027 117.947 119.914 0.101 0.000 3.078 135 V HA -0.034 4.085 4.120 -0.000 0.000 0.265 135 V C 2.368 178.522 176.094 0.099 0.000 1.122 135 V CA 2.921 65.329 62.300 0.180 0.000 1.141 135 V CB -0.488 31.377 31.823 0.070 0.000 0.735 135 V HN 0.841 nan 8.190 nan 0.000 0.498 136 Q N 1.172 120.931 119.800 -0.068 0.000 2.224 136 Q HA -0.027 4.313 4.340 -0.000 0.000 0.203 136 Q C 2.180 177.859 176.000 -0.536 0.000 0.970 136 Q CA 1.504 57.124 55.803 -0.305 0.000 0.865 136 Q CB -0.506 28.005 28.738 -0.378 0.000 0.922 136 Q HN 0.726 nan 8.270 nan 0.000 0.445 137 G N -0.337 108.305 108.800 -0.264 0.000 2.450 137 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.220 137 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.220 137 G C 0.724 175.560 174.900 -0.107 0.000 1.130 137 G CA 0.747 45.749 45.100 -0.163 0.000 0.760 137 G HN 0.412 nan 8.290 nan 0.000 0.557 138 Y N 0.312 120.561 120.300 -0.086 0.000 2.333 138 Y HA -0.040 4.509 4.550 -0.001 0.000 0.290 138 Y C 2.889 178.777 175.900 -0.020 0.000 1.144 138 Y CA 0.588 58.678 58.100 -0.017 0.000 1.228 138 Y CB -0.307 38.173 38.460 0.033 0.000 0.985 138 Y HN 0.071 nan 8.280 nan 0.000 0.542 139 V N -1.063 118.874 119.914 0.040 0.000 2.453 139 V HA -0.246 3.874 4.120 -0.000 0.000 0.247 139 V C 1.936 178.114 176.094 0.140 0.000 1.048 139 V CA 1.348 63.662 62.300 0.025 0.000 1.049 139 V CB -0.666 31.110 31.823 -0.079 0.000 0.672 139 V HN 0.237 nan 8.190 nan 0.000 0.457 140 F N 1.527 121.517 119.950 0.067 0.000 2.146 140 F HA 0.028 4.555 4.527 0.001 0.000 0.298 140 F C 2.429 178.239 175.800 0.017 0.000 1.096 140 F CA 0.910 58.931 58.000 0.035 0.000 1.275 140 F CB -1.686 37.329 39.000 0.024 0.000 1.008 140 F HN 0.198 nan 8.300 nan 0.000 0.480 141 G N 0.323 109.247 108.800 0.208 0.000 2.491 141 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.218 141 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.218 141 G C 1.921 176.872 174.900 0.085 0.000 1.180 141 G CA 1.508 46.670 45.100 0.104 0.000 0.774 141 G HN 0.253 nan 8.290 nan 0.000 0.562 142 V N 1.333 121.309 119.914 0.103 0.000 2.332 142 V HA -0.189 3.931 4.120 -0.000 0.000 0.248 142 V C 2.779 178.875 176.094 0.004 0.000 1.055 142 V CA 2.224 64.565 62.300 0.069 0.000 1.038 142 V CB -0.480 31.401 31.823 0.097 0.000 0.651 142 V HN 0.486 nan 8.190 nan 0.000 0.450 143 E N 0.138 120.359 120.200 0.034 0.000 2.150 143 E HA -0.238 4.111 4.350 -0.000 0.000 0.193 143 E C 2.320 178.882 176.600 -0.064 0.000 0.985 143 E CA 0.959 57.326 56.400 -0.056 0.000 0.814 143 E CB -0.243 29.497 29.700 0.068 0.000 0.752 143 E HN 0.386 nan 8.360 nan 0.000 0.466 144 R N 1.424 121.925 120.500 0.001 0.000 2.075 144 R HA -0.073 4.267 4.340 -0.000 0.000 0.232 144 R C 2.200 178.485 176.300 -0.024 0.000 1.126 144 R CA 0.913 57.008 56.100 -0.009 0.000 0.963 144 R CB -0.487 29.822 30.300 0.014 0.000 0.858 144 R HN 0.083 nan 8.270 nan 0.000 0.435 145 I N 0.809 121.368 120.570 -0.017 0.000 2.226 145 I HA -0.186 3.984 4.170 -0.000 0.000 0.245 145 I C 2.219 178.310 176.117 -0.044 0.000 1.100 145 I CA 1.563 62.854 61.300 -0.015 0.000 1.374 145 I CB -1.570 36.434 38.000 0.007 0.000 1.057 145 I HN 0.259 nan 8.210 nan 0.000 0.413 146 A N 1.046 123.802 122.820 -0.107 0.000 1.883 146 A HA -0.174 4.146 4.320 -0.000 0.000 0.217 146 A C 2.544 180.062 177.584 -0.109 0.000 1.186 146 A CA 2.320 54.252 52.037 -0.175 0.000 0.624 146 A CB -0.842 17.855 19.000 -0.505 0.000 0.822 146 A HN 0.429 nan 8.150 nan 0.000 0.444 147 A N -0.925 121.837 122.820 -0.096 0.000 2.014 147 A HA 0.134 4.453 4.320 -0.000 0.000 0.218 147 A C 2.092 179.665 177.584 -0.019 0.000 1.163 147 A CA 1.291 53.303 52.037 -0.041 0.000 0.652 147 A CB -0.401 18.580 19.000 -0.031 0.000 0.808 147 A HN 0.470 nan 8.150 nan 0.000 0.449 148 L N -1.436 119.776 121.223 -0.018 0.000 2.249 148 L HA 0.027 4.367 4.340 -0.000 0.000 0.207 148 L C 2.840 179.710 176.870 0.001 0.000 1.090 148 L CA 0.754 55.591 54.840 -0.005 0.000 0.802 148 L CB -0.294 41.764 42.059 -0.001 0.000 0.947 148 L HN 0.388 nan 8.230 nan 0.000 0.453 149 A N -0.014 122.805 122.820 -0.002 0.000 2.067 149 A HA 0.210 4.530 4.320 -0.000 0.000 0.217 149 A C 1.268 178.858 177.584 0.010 0.000 1.156 149 A CA 1.033 53.074 52.037 0.007 0.000 0.683 149 A CB -0.494 18.511 19.000 0.009 0.000 0.808 149 A HN 0.359 nan 8.150 nan 0.000 0.455 150 G N 0.000 108.805 108.800 0.008 0.000 5.446 150 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 150 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 150 G CA 0.000 45.110 45.100 0.016 0.000 0.502 150 G HN 0.000 nan 8.290 nan 0.000 0.925