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 1i50_1_H DATA FIRST_RESID 2 DATA SEQUENCE SNTLFDDIFQ VSEVDPGRYN KVCRIEAAST TQDQCKLTLD INVELFPVAA DATA SEQUENCE QDSLTVTIAS SLXXXXXXXX XXXXTRSWRP PQAGDRSLAD DYDYVMYGTA DATA SEQUENCE YKFEEVSKDL IAVYYSFGGL LMRLEGNYRN LNNLKQENAY LLIRR 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 0.000 174.603 174.600 0.004 0.000 1.055 2 S CA 0.000 58.195 58.200 -0.008 0.000 1.107 2 S CB 0.000 63.199 63.200 -0.001 0.000 0.593 3 N N 0.033 118.735 118.700 0.003 0.000 3.717 3 N HA 0.579 5.319 4.740 -0.000 0.000 0.239 3 N C -1.806 173.720 175.510 0.026 0.000 1.388 3 N CA -0.312 52.751 53.050 0.022 0.000 0.828 3 N CB 1.766 40.275 38.487 0.036 0.000 1.468 3 N HN 0.489 nan 8.380 nan 0.000 0.445 4 T N 0.641 115.226 114.554 0.051 0.000 2.886 4 T HA 0.485 4.835 4.350 -0.000 0.000 0.330 4 T C 0.272 175.033 174.700 0.103 0.000 1.488 4 T CA -0.415 61.726 62.100 0.069 0.000 1.054 4 T CB 1.458 70.363 68.868 0.062 0.000 1.348 4 T HN 0.371 nan 8.240 nan 0.000 0.489 5 L N 0.173 121.485 121.223 0.148 0.000 2.953 5 L HA 0.571 4.911 4.340 -0.000 0.000 0.258 5 L C -0.587 176.472 176.870 0.315 0.000 1.100 5 L CA 0.061 55.022 54.840 0.202 0.000 0.971 5 L CB 0.790 42.974 42.059 0.208 0.000 1.474 5 L HN 0.521 nan 8.230 nan 0.000 0.540 6 F N 0.064 120.089 119.950 0.126 0.000 2.631 6 F HA 0.644 5.171 4.527 0.000 0.000 0.308 6 F C -1.804 174.088 175.800 0.153 0.000 1.097 6 F CA -0.701 57.393 58.000 0.156 0.000 0.952 6 F CB 2.033 41.146 39.000 0.189 0.000 1.307 6 F HN -0.263 nan 8.300 nan 0.000 0.450 7 D N 2.717 122.565 120.400 -0.920 0.000 2.803 7 D HA 0.425 5.065 4.640 -0.000 0.000 0.218 7 D C -1.951 173.924 176.300 -0.708 0.000 1.245 7 D CA 0.080 53.766 54.000 -0.522 0.000 0.821 7 D CB 2.629 43.300 40.800 -0.216 0.000 1.626 7 D HN 0.727 nan 8.370 nan 0.000 0.487 8 D N 0.280 120.523 120.400 -0.262 0.000 2.995 8 D HA 0.338 4.978 4.640 -0.000 0.000 0.303 8 D C -1.559 174.736 176.300 -0.009 0.000 1.226 8 D CA -0.428 53.447 54.000 -0.209 0.000 0.727 8 D CB 0.636 41.233 40.800 -0.339 0.000 1.263 8 D HN 0.264 nan 8.370 nan 0.000 0.442 9 I N 1.310 121.781 120.570 -0.166 0.000 2.582 9 I HA 0.534 4.704 4.170 -0.000 0.000 0.292 9 I C -0.917 175.095 176.117 -0.176 0.000 1.066 9 I CA -0.673 60.635 61.300 0.014 0.000 1.053 9 I CB 1.439 39.444 38.000 0.008 0.000 1.241 9 I HN 0.219 nan 8.210 nan 0.000 0.421 10 F N 2.381 122.384 119.950 0.088 0.000 2.556 10 F HA 0.473 5.000 4.527 0.000 0.000 0.327 10 F C 0.169 176.008 175.800 0.064 0.000 1.059 10 F CA -0.904 57.147 58.000 0.085 0.000 0.953 10 F CB 1.312 40.372 39.000 0.100 0.000 1.227 10 F HN 0.295 nan 8.300 nan 0.000 0.478 11 Q N 1.629 121.571 119.800 0.236 0.000 2.509 11 Q HA 0.434 4.774 4.340 -0.000 0.000 0.236 11 Q C -1.497 174.587 176.000 0.140 0.000 1.073 11 Q CA -0.366 55.523 55.803 0.142 0.000 0.867 11 Q CB 0.766 29.557 28.738 0.088 0.000 1.181 11 Q HN 0.498 nan 8.270 nan 0.000 0.526 12 V N 3.822 123.809 119.914 0.121 0.000 2.434 12 V HA -0.000 4.120 4.120 -0.000 0.000 0.281 12 V C 1.186 177.317 176.094 0.062 0.000 1.005 12 V CA 1.156 63.507 62.300 0.085 0.000 1.089 12 V CB 0.077 31.937 31.823 0.061 0.000 0.978 12 V HN 0.935 nan 8.190 nan 0.000 0.474 13 S N 2.621 118.357 115.700 0.060 0.000 2.535 13 S HA 0.274 4.744 4.470 -0.000 0.000 0.214 13 S C 0.340 174.961 174.600 0.035 0.000 0.980 13 S CA -0.164 58.064 58.200 0.046 0.000 0.907 13 S CB 0.277 63.507 63.200 0.050 0.000 0.790 13 S HN 0.796 nan 8.310 nan 0.000 0.510 14 E N -0.460 119.759 120.200 0.033 0.000 2.400 14 E HA 0.448 4.798 4.350 -0.000 0.000 0.285 14 E C -2.251 174.362 176.600 0.021 0.000 1.005 14 E CA -0.498 55.918 56.400 0.025 0.000 0.816 14 E CB 2.349 32.065 29.700 0.027 0.000 1.220 14 E HN 0.041 nan 8.360 nan 0.000 0.426 15 V N 3.281 123.205 119.914 0.017 0.000 2.443 15 V HA 0.215 4.335 4.120 -0.000 0.000 0.272 15 V C -1.041 175.065 176.094 0.020 0.000 1.002 15 V CA -0.675 61.633 62.300 0.012 0.000 0.840 15 V CB 1.403 33.226 31.823 0.000 0.000 1.042 15 V HN 0.603 nan 8.190 nan 0.000 0.446 16 D N 6.786 127.204 120.400 0.030 0.000 2.198 16 D HA 0.465 5.105 4.640 -0.000 0.000 0.245 16 D C -1.538 174.801 176.300 0.064 0.000 1.079 16 D CA -1.956 52.071 54.000 0.044 0.000 0.854 16 D CB 2.533 43.362 40.800 0.049 0.000 1.148 16 D HN 0.257 nan 8.370 nan 0.000 0.456 17 P HA 0.198 nan 4.420 nan 0.000 0.272 17 P C 0.405 177.812 177.300 0.178 0.000 1.276 17 P CA -0.145 63.023 63.100 0.114 0.000 0.871 17 P CB 0.290 32.037 31.700 0.078 0.000 1.313 18 G N 3.721 112.592 108.800 0.119 0.000 2.557 18 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.299 18 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.299 18 G C 0.706 175.585 174.900 -0.035 0.000 0.146 18 G CA 0.099 45.242 45.100 0.072 0.000 1.150 18 G HN 0.184 nan 8.290 nan 0.000 0.532 19 R N -0.554 119.898 120.500 -0.080 0.000 4.012 19 R HA -0.250 4.090 4.340 -0.000 0.000 0.355 19 R C 0.506 176.678 176.300 -0.214 0.000 1.225 19 R CA 2.000 57.999 56.100 -0.168 0.000 1.149 19 R CB -1.837 28.317 30.300 -0.244 0.000 1.603 19 R HN 0.737 nan 8.270 nan 0.000 0.574 20 Y N -0.417 119.890 120.300 0.012 0.000 2.432 20 Y HA 0.268 4.818 4.550 -0.000 0.000 0.322 20 Y C 1.734 177.642 175.900 0.013 0.000 1.246 20 Y CA -0.587 57.521 58.100 0.014 0.000 1.268 20 Y CB 0.662 39.133 38.460 0.019 0.000 1.276 20 Y HN -0.129 nan 8.280 nan 0.000 0.499 21 N N 0.071 118.890 118.700 0.198 0.000 2.181 21 N HA 0.107 4.847 4.740 -0.000 0.000 0.207 21 N C 0.066 175.630 175.510 0.089 0.000 1.182 21 N CA 0.227 53.342 53.050 0.108 0.000 0.893 21 N CB 0.761 39.293 38.487 0.075 0.000 1.032 21 N HN 0.611 nan 8.380 nan 0.000 0.513 22 K N 0.008 120.467 120.400 0.099 0.000 2.521 22 K HA 0.283 4.603 4.320 -0.000 0.000 0.213 22 K C -0.331 176.289 176.600 0.034 0.000 1.223 22 K CA 0.164 56.487 56.287 0.060 0.000 1.013 22 K CB 2.132 34.665 32.500 0.055 0.000 1.017 22 K HN -0.178 nan 8.250 nan 0.000 0.591 23 V N 1.074 120.998 119.914 0.016 0.000 2.823 23 V HA 0.411 4.531 4.120 -0.000 0.000 0.312 23 V C -0.696 175.387 176.094 -0.019 0.000 1.072 23 V CA -0.814 61.449 62.300 -0.062 0.000 0.937 23 V CB 2.140 33.806 31.823 -0.261 0.000 1.013 23 V HN 0.151 nan 8.190 nan 0.000 0.430 24 C N 2.759 122.044 119.300 -0.024 0.000 2.888 24 C HA 0.617 5.077 4.460 -0.000 0.000 0.308 24 C C -0.124 174.865 174.990 -0.002 0.000 1.213 24 C CA -1.019 58.006 59.018 0.011 0.000 1.461 24 C CB 2.060 29.807 27.740 0.011 0.000 1.934 24 C HN 0.966 nan 8.230 nan 0.000 0.474 25 R N 2.154 122.668 120.500 0.024 0.000 2.215 25 R HA 0.682 5.022 4.340 -0.000 0.000 0.337 25 R C -1.040 175.271 176.300 0.017 0.000 1.010 25 R CA -0.181 55.932 56.100 0.022 0.000 0.871 25 R CB 0.147 30.476 30.300 0.047 0.000 1.134 25 R HN 0.731 nan 8.270 nan 0.000 0.477 26 I N 2.725 123.295 120.570 0.001 0.000 2.499 26 I HA 0.208 4.378 4.170 -0.000 0.000 0.296 26 I C 0.094 176.211 176.117 0.001 0.000 0.992 26 I CA -0.259 61.041 61.300 -0.001 0.000 1.297 26 I CB 1.682 39.671 38.000 -0.018 0.000 1.410 26 I HN 0.605 nan 8.210 nan 0.000 0.507 27 E N 4.671 124.880 120.200 0.016 0.000 2.580 27 E HA 0.540 4.890 4.350 -0.000 0.000 0.248 27 E C -1.333 175.300 176.600 0.055 0.000 1.018 27 E CA -0.468 55.948 56.400 0.026 0.000 0.775 27 E CB 1.372 31.090 29.700 0.031 0.000 1.378 27 E HN 0.694 nan 8.360 nan 0.000 0.401 28 A N 2.463 125.328 122.820 0.075 0.000 2.304 28 A HA 0.816 5.136 4.320 -0.000 0.000 0.323 28 A C -0.021 177.734 177.584 0.285 0.000 1.195 28 A CA -0.334 51.800 52.037 0.161 0.000 0.826 28 A CB 1.225 20.337 19.000 0.187 0.000 1.184 28 A HN 0.612 nan 8.150 nan 0.000 0.496 29 A N 1.503 124.460 122.820 0.228 0.000 2.296 29 A HA 0.628 4.948 4.320 -0.000 0.000 0.264 29 A C 0.720 178.429 177.584 0.210 0.000 1.097 29 A CA 0.232 52.395 52.037 0.209 0.000 0.811 29 A CB 0.251 19.317 19.000 0.110 0.000 1.072 29 A HN 1.429 nan 8.150 nan 0.000 0.495 30 S N -0.403 115.330 115.700 0.055 0.000 2.508 30 S HA 0.498 4.968 4.470 -0.000 0.000 0.284 30 S C 0.296 174.798 174.600 -0.163 0.000 1.192 30 S CA -0.433 57.612 58.200 -0.258 0.000 1.070 30 S CB 0.312 63.338 63.200 -0.290 0.000 1.004 30 S HN 0.766 nan 8.310 nan 0.000 0.493 31 T N 4.498 118.924 114.554 -0.213 0.000 2.856 31 T HA 0.410 4.760 4.350 -0.000 0.000 0.306 31 T C 0.834 175.461 174.700 -0.122 0.000 1.062 31 T CA 0.522 62.550 62.100 -0.119 0.000 1.083 31 T CB 0.397 69.200 68.868 -0.108 0.000 0.984 31 T HN 1.023 nan 8.240 nan 0.000 0.542 32 T N 1.274 115.781 114.554 -0.078 0.000 14.154 32 T HA -0.224 4.126 4.350 -0.000 0.000 0.419 32 T C 0.119 174.790 174.700 -0.048 0.000 1.441 32 T CA 0.397 62.454 62.100 -0.072 0.000 2.332 32 T CB -1.132 67.673 68.868 -0.105 0.000 2.759 32 T HN 0.775 nan 8.240 nan 0.000 0.258 33 Q N 2.737 122.509 119.800 -0.047 0.000 2.244 33 Q HA 0.129 4.469 4.340 -0.000 0.000 0.278 33 Q C 0.601 176.619 176.000 0.030 0.000 1.093 33 Q CA 0.096 55.900 55.803 0.002 0.000 0.916 33 Q CB 0.268 29.023 28.738 0.029 0.000 1.159 33 Q HN 0.435 nan 8.270 nan 0.000 0.384 34 D N 2.655 123.075 120.400 0.033 0.000 2.350 34 D HA -0.136 4.504 4.640 -0.000 0.000 0.216 34 D C 1.063 177.400 176.300 0.062 0.000 0.968 34 D CA 0.981 55.005 54.000 0.039 0.000 0.894 34 D CB 0.416 41.234 40.800 0.030 0.000 0.909 34 D HN 0.604 nan 8.370 nan 0.000 0.520 35 Q N 0.300 120.152 119.800 0.087 0.000 1.946 35 Q HA -0.055 4.285 4.340 -0.000 0.000 0.199 35 Q C 1.315 177.384 176.000 0.115 0.000 0.979 35 Q CA 0.367 56.230 55.803 0.100 0.000 0.834 35 Q CB -0.369 28.450 28.738 0.136 0.000 0.899 35 Q HN 0.186 nan 8.270 nan 0.000 0.431 36 C N 2.864 122.270 119.300 0.177 0.000 2.298 36 C HA -0.041 4.419 4.460 -0.000 0.000 0.395 36 C C 0.147 175.263 174.990 0.209 0.000 1.526 36 C CA 0.523 59.671 59.018 0.217 0.000 1.458 36 C CB -1.258 26.677 27.740 0.326 0.000 2.506 36 C HN 0.229 nan 8.230 nan 0.000 0.604 37 K N 3.363 123.886 120.400 0.205 0.000 2.433 37 K HA 0.856 5.176 4.320 -0.000 0.000 0.252 37 K C -1.392 175.326 176.600 0.197 0.000 1.015 37 K CA -0.886 55.530 56.287 0.215 0.000 0.860 37 K CB 1.844 34.406 32.500 0.104 0.000 1.359 37 K HN 0.494 nan 8.250 nan 0.000 0.452 38 L N -0.043 121.255 121.223 0.125 0.000 2.513 38 L HA 0.430 4.770 4.340 -0.000 0.000 0.261 38 L C -1.672 175.167 176.870 -0.051 0.000 0.945 38 L CA 0.101 54.916 54.840 -0.042 0.000 0.848 38 L CB 2.419 44.292 42.059 -0.310 0.000 1.334 38 L HN 0.538 nan 8.230 nan 0.000 0.407 39 T N 5.440 119.957 114.554 -0.062 0.000 2.841 39 T HA 0.796 5.146 4.350 -0.000 0.000 0.285 39 T C -1.502 173.187 174.700 -0.018 0.000 0.991 39 T CA -0.238 61.846 62.100 -0.028 0.000 0.966 39 T CB 1.179 70.041 68.868 -0.010 0.000 0.962 39 T HN 0.625 nan 8.240 nan 0.000 0.438 40 L N 2.851 124.067 121.223 -0.013 0.000 2.506 40 L HA 0.564 4.904 4.340 -0.000 0.000 0.257 40 L C -1.631 175.242 176.870 0.005 0.000 0.964 40 L CA -0.496 54.347 54.840 0.005 0.000 0.836 40 L CB 2.285 44.312 42.059 -0.054 0.000 1.384 40 L HN 0.443 nan 8.230 nan 0.000 0.410 41 D N 4.872 125.293 120.400 0.036 0.000 2.249 41 D HA 0.517 5.157 4.640 -0.000 0.000 0.246 41 D C -0.595 175.701 176.300 -0.008 0.000 1.114 41 D CA 0.336 54.343 54.000 0.011 0.000 0.854 41 D CB 1.724 42.541 40.800 0.029 0.000 1.132 41 D HN 0.410 nan 8.370 nan 0.000 0.461 42 I N 1.984 122.532 120.570 -0.037 0.000 2.582 42 I HA 0.090 4.260 4.170 -0.000 0.000 0.292 42 I C 0.220 176.340 176.117 0.004 0.000 1.066 42 I CA -0.892 60.370 61.300 -0.062 0.000 1.053 42 I CB 2.186 40.045 38.000 -0.235 0.000 1.241 42 I HN 0.099 nan 8.210 nan 0.000 0.421 43 N N 5.268 124.057 118.700 0.148 0.000 2.549 43 N HA 0.058 4.798 4.740 -0.000 0.000 0.267 43 N C 0.805 176.391 175.510 0.126 0.000 1.182 43 N CA 0.152 53.291 53.050 0.149 0.000 1.019 43 N CB 0.973 39.593 38.487 0.223 0.000 1.380 43 N HN 0.447 nan 8.380 nan 0.000 0.505 44 V N 2.961 122.904 119.914 0.048 0.000 2.469 44 V HA -0.203 3.917 4.120 -0.000 0.000 0.251 44 V C 2.090 178.212 176.094 0.047 0.000 1.064 44 V CA 1.469 63.783 62.300 0.023 0.000 1.066 44 V CB -0.407 31.413 31.823 -0.005 0.000 0.667 44 V HN 0.639 nan 8.190 nan 0.000 0.461 45 E N -0.131 120.109 120.200 0.067 0.000 2.209 45 E HA -0.152 4.198 4.350 -0.000 0.000 0.196 45 E C 1.658 178.315 176.600 0.094 0.000 0.993 45 E CA 1.071 57.511 56.400 0.066 0.000 0.819 45 E CB -0.025 29.714 29.700 0.064 0.000 0.745 45 E HN 0.567 nan 8.360 nan 0.000 0.477 46 L N -0.956 120.362 121.223 0.158 0.000 2.808 46 L HA 0.241 4.581 4.340 -0.000 0.000 0.246 46 L C -0.102 176.974 176.870 0.343 0.000 1.153 46 L CA -0.270 54.699 54.840 0.215 0.000 0.956 46 L CB 0.686 42.879 42.059 0.222 0.000 1.270 46 L HN -0.023 nan 8.230 nan 0.000 0.528 47 F N 0.739 120.729 119.950 0.067 0.000 3.366 47 F HA 0.317 4.844 4.527 -0.000 0.000 0.445 47 F C -2.835 172.920 175.800 -0.075 0.000 0.962 47 F CA -1.215 56.788 58.000 0.006 0.000 1.354 47 F CB 0.391 39.380 39.000 -0.017 0.000 2.856 47 F HN -0.178 nan 8.300 nan 0.000 0.666 48 P HA 0.258 nan 4.420 nan 0.000 0.269 48 P C -1.002 176.025 177.300 -0.456 0.000 1.205 48 P CA 0.114 63.041 63.100 -0.287 0.000 0.780 48 P CB 0.958 32.537 31.700 -0.201 0.000 0.858 49 V N 0.268 120.033 119.914 -0.247 0.000 3.048 49 V HA 0.756 4.876 4.120 -0.000 0.000 0.303 49 V C -0.424 175.609 176.094 -0.102 0.000 1.214 49 V CA -0.625 61.560 62.300 -0.192 0.000 0.984 49 V CB 2.113 33.874 31.823 -0.104 0.000 1.054 49 V HN 0.747 nan 8.190 nan 0.000 0.430 50 A N 1.978 124.754 122.820 -0.074 0.000 2.566 50 A HA 1.010 5.330 4.320 -0.000 0.000 0.292 50 A C -0.079 177.496 177.584 -0.015 0.000 1.112 50 A CA -0.171 51.841 52.037 -0.040 0.000 0.707 50 A CB 1.574 20.548 19.000 -0.044 0.000 1.302 50 A HN 1.845 nan 8.150 nan 0.000 0.409 51 A N -0.228 122.590 122.820 -0.004 0.000 2.475 51 A HA 0.406 4.726 4.320 -0.000 0.000 0.239 51 A C 0.880 178.471 177.584 0.013 0.000 1.087 51 A CA 1.082 53.125 52.037 0.009 0.000 0.779 51 A CB -0.380 18.626 19.000 0.010 0.000 1.036 51 A HN 1.297 nan 8.150 nan 0.000 0.506 52 Q N -1.043 118.771 119.800 0.024 0.000 2.315 52 Q HA -0.224 4.116 4.340 -0.000 0.000 0.221 52 Q C -0.175 175.844 176.000 0.031 0.000 0.780 52 Q CA 1.523 57.343 55.803 0.028 0.000 1.357 52 Q CB -1.154 27.595 28.738 0.019 0.000 1.766 52 Q HN 0.901 nan 8.270 nan 0.000 0.613 53 D N 0.298 120.716 120.400 0.031 0.000 2.372 53 D HA 0.159 4.799 4.640 -0.000 0.000 0.243 53 D C 0.505 176.845 176.300 0.067 0.000 1.297 53 D CA 0.736 54.757 54.000 0.035 0.000 0.958 53 D CB 0.631 41.444 40.800 0.021 0.000 1.114 53 D HN 0.200 nan 8.370 nan 0.000 0.496 54 S N 0.339 116.087 115.700 0.080 0.000 2.745 54 S HA 0.508 4.978 4.470 -0.000 0.000 0.283 54 S C -0.457 174.230 174.600 0.145 0.000 1.170 54 S CA -0.901 57.364 58.200 0.107 0.000 1.119 54 S CB 0.194 63.439 63.200 0.075 0.000 1.035 54 S HN 0.259 nan 8.310 nan 0.000 0.483 55 L N 2.531 123.875 121.223 0.201 0.000 2.343 55 L HA 0.578 4.918 4.340 -0.000 0.000 0.275 55 L C 0.121 177.163 176.870 0.287 0.000 1.056 55 L CA -0.545 54.435 54.840 0.232 0.000 0.804 55 L CB 1.799 43.985 42.059 0.212 0.000 1.203 55 L HN 0.550 nan 8.230 nan 0.000 0.440 56 T N 2.196 116.898 114.554 0.247 0.000 2.743 56 T HA 0.428 4.778 4.350 -0.000 0.000 0.292 56 T C -0.260 174.622 174.700 0.303 0.000 0.972 56 T CA -0.383 61.873 62.100 0.261 0.000 0.967 56 T CB 1.240 70.213 68.868 0.175 0.000 0.926 56 T HN 0.192 nan 8.240 nan 0.000 0.459 57 V N 4.444 124.594 119.914 0.394 0.000 2.357 57 V HA 0.458 4.578 4.120 -0.000 0.000 0.284 57 V C 0.228 176.523 176.094 0.335 0.000 1.018 57 V CA -0.717 61.777 62.300 0.323 0.000 0.841 57 V CB 1.403 33.379 31.823 0.255 0.000 0.991 57 V HN 0.917 nan 8.190 nan 0.000 0.437 58 T N 5.926 120.601 114.554 0.202 0.000 2.792 58 T HA 0.576 4.926 4.350 -0.000 0.000 0.280 58 T C 0.985 175.735 174.700 0.083 0.000 0.990 58 T CA -0.287 61.907 62.100 0.158 0.000 0.960 58 T CB 1.892 70.848 68.868 0.147 0.000 0.939 58 T HN 0.349 nan 8.240 nan 0.000 0.439 59 I N 1.893 122.585 120.570 0.204 0.000 2.404 59 I HA 0.307 4.477 4.170 -0.000 0.000 0.231 59 I C 1.502 177.669 176.117 0.083 0.000 1.064 59 I CA 0.590 61.972 61.300 0.138 0.000 1.383 59 I CB -0.429 37.704 38.000 0.221 0.000 1.171 59 I HN 0.879 nan 8.210 nan 0.000 0.422 60 A N 0.691 123.580 122.820 0.116 0.000 6.624 60 A HA -0.199 4.121 4.320 -0.000 0.000 0.226 60 A C 0.591 178.235 177.584 0.101 0.000 2.318 60 A CA 0.502 52.585 52.037 0.076 0.000 0.686 60 A CB -1.472 17.530 19.000 0.004 0.000 0.893 60 A HN 1.030 nan 8.150 nan 0.000 0.362 61 S N -2.313 113.425 115.700 0.064 0.000 2.883 61 S HA 0.565 5.035 4.470 -0.000 0.000 0.227 61 S C -0.004 174.607 174.600 0.018 0.000 0.779 61 S CA 1.276 59.553 58.200 0.127 0.000 1.232 61 S CB -0.847 62.439 63.200 0.143 0.000 1.314 61 S HN 2.698 nan 8.310 nan 0.000 0.554 62 S N 0.949 116.555 115.700 -0.157 0.000 3.359 62 S HA 0.773 5.243 4.470 -0.000 0.000 0.323 62 S C 0.042 174.417 174.600 -0.375 0.000 1.143 62 S CA -0.980 57.097 58.200 -0.205 0.000 0.989 62 S CB -0.333 62.812 63.200 -0.091 0.000 1.375 62 S HN 0.439 nan 8.310 nan 0.000 0.728 77 R N 1.550 122.097 120.500 0.078 0.000 1.082 77 R HA -0.094 4.246 4.340 -0.000 0.000 0.424 77 R C 0.528 176.896 176.300 0.114 0.000 1.359 77 R CA 0.419 56.567 56.100 0.080 0.000 1.252 77 R CB -1.133 29.209 30.300 0.070 0.000 3.555 77 R HN 0.587 nan 8.270 nan 0.000 0.502 78 S N 1.450 117.217 115.700 0.112 0.000 2.629 78 S HA 0.409 4.879 4.470 -0.000 0.000 0.250 78 S C -0.009 174.736 174.600 0.242 0.000 1.318 78 S CA 0.593 58.889 58.200 0.160 0.000 0.970 78 S CB 0.647 63.923 63.200 0.128 0.000 0.996 78 S HN 0.959 nan 8.310 nan 0.000 0.563 79 W N -0.510 120.803 121.300 0.023 0.000 4.091 79 W HA 0.270 4.930 4.660 -0.000 0.000 0.269 79 W C -1.631 174.898 176.519 0.016 0.000 1.135 79 W CA -0.429 56.930 57.345 0.023 0.000 1.227 79 W CB 0.069 29.548 29.460 0.033 0.000 1.041 79 W HN 0.870 nan 8.180 nan 0.000 0.560 80 R N 5.390 125.582 120.500 -0.514 0.000 2.787 80 R HA 0.595 4.935 4.340 -0.000 0.000 0.271 80 R C -1.961 173.587 176.300 -1.252 0.000 0.993 80 R CA -1.506 54.229 56.100 -0.609 0.000 0.993 80 R CB 2.020 32.122 30.300 -0.329 0.000 1.155 80 R HN 0.142 nan 8.270 nan 0.000 0.486 81 P HA 0.079 nan 4.420 nan 0.000 0.209 81 P C -1.663 175.407 177.300 -0.383 0.000 1.185 81 P CA 0.491 63.168 63.100 -0.705 0.000 0.902 81 P CB -0.624 30.878 31.700 -0.331 0.000 0.750 82 P HA 0.071 nan 4.420 nan 0.000 0.322 82 P C 0.685 177.903 177.300 -0.137 0.000 1.414 82 P CA 0.274 63.289 63.100 -0.142 0.000 0.876 82 P CB -0.224 31.421 31.700 -0.093 0.000 2.176 83 Q N -1.148 118.595 119.800 -0.095 0.000 1.826 83 Q HA -0.369 3.971 4.340 -0.000 0.000 0.189 83 Q C 1.938 177.892 176.000 -0.077 0.000 2.901 83 Q CA 2.504 58.260 55.803 -0.080 0.000 0.275 83 Q CB -2.361 26.326 28.738 -0.086 0.000 0.398 83 Q HN 0.555 nan 8.270 nan 0.000 0.405 84 A N 0.673 123.434 122.820 -0.100 0.000 2.032 84 A HA -0.088 4.232 4.320 -0.000 0.000 0.221 84 A C 2.098 179.642 177.584 -0.067 0.000 1.165 84 A CA 2.102 54.087 52.037 -0.086 0.000 0.645 84 A CB -1.029 17.904 19.000 -0.111 0.000 0.807 84 A HN 0.686 nan 8.150 nan 0.000 0.453 85 G N -1.057 107.701 108.800 -0.069 0.000 2.535 85 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.218 85 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.218 85 G C 1.135 176.017 174.900 -0.031 0.000 1.122 85 G CA 1.131 46.205 45.100 -0.043 0.000 0.769 85 G HN 0.600 nan 8.290 nan 0.000 0.549 86 D N -0.984 119.394 120.400 -0.036 0.000 2.398 86 D HA 0.125 4.765 4.640 -0.000 0.000 0.210 86 D C 1.653 177.936 176.300 -0.028 0.000 1.094 86 D CA -0.091 53.892 54.000 -0.028 0.000 0.839 86 D CB 0.676 41.459 40.800 -0.029 0.000 0.963 86 D HN 0.269 nan 8.370 nan 0.000 0.506 87 R N -0.106 120.374 120.500 -0.034 0.000 2.624 87 R HA 0.186 4.526 4.340 -0.000 0.000 0.104 87 R C 0.719 177.000 176.300 -0.032 0.000 1.178 87 R CA -0.078 56.002 56.100 -0.033 0.000 0.986 87 R CB -0.498 29.779 30.300 -0.039 0.000 0.855 87 R HN -0.085 nan 8.270 nan 0.000 0.386 88 S N 2.828 118.505 115.700 -0.038 0.000 3.230 88 S HA -0.014 4.456 4.470 -0.000 0.000 0.255 88 S C 0.564 175.141 174.600 -0.037 0.000 0.918 88 S CA 0.112 58.288 58.200 -0.040 0.000 1.651 88 S CB -1.213 61.957 63.200 -0.050 0.000 1.500 88 S HN 0.283 nan 8.310 nan 0.000 0.608 89 L N 1.598 122.806 121.223 -0.024 0.000 2.803 89 L HA 0.179 4.519 4.340 -0.000 0.000 0.241 89 L C 1.777 178.646 176.870 -0.003 0.000 1.404 89 L CA -0.221 54.612 54.840 -0.012 0.000 1.211 89 L CB -0.951 41.105 42.059 -0.005 0.000 1.585 89 L HN 0.725 nan 8.230 nan 0.000 0.430 90 A N 0.013 122.821 122.820 -0.020 0.000 2.292 90 A HA -0.111 4.209 4.320 -0.000 0.000 0.205 90 A C 0.579 178.187 177.584 0.041 0.000 1.243 90 A CA 0.425 52.454 52.037 -0.014 0.000 0.783 90 A CB -0.675 18.279 19.000 -0.076 0.000 0.760 90 A HN 0.606 nan 8.150 nan 0.000 0.498 91 D N 0.331 120.767 120.400 0.060 0.000 2.499 91 D HA 0.150 4.790 4.640 -0.000 0.000 0.225 91 D C -0.900 175.495 176.300 0.157 0.000 1.124 91 D CA -0.369 53.712 54.000 0.135 0.000 0.938 91 D CB 0.722 41.571 40.800 0.081 0.000 1.014 91 D HN 0.148 nan 8.370 nan 0.000 0.517 92 D N 1.084 121.618 120.400 0.223 0.000 2.336 92 D HA 0.037 4.677 4.640 -0.000 0.000 0.228 92 D C -0.188 175.986 176.300 -0.210 0.000 1.120 92 D CA 0.140 54.114 54.000 -0.044 0.000 0.839 92 D CB 0.355 41.046 40.800 -0.182 0.000 0.932 92 D HN 0.399 nan 8.370 nan 0.000 0.509 93 Y N -0.268 120.033 120.300 0.001 0.000 2.833 93 Y HA 0.259 4.809 4.550 0.000 0.000 0.319 93 Y C 1.256 177.161 175.900 0.009 0.000 1.254 93 Y CA -1.058 57.044 58.100 0.003 0.000 1.138 93 Y CB 0.800 39.252 38.460 -0.013 0.000 1.352 93 Y HN -0.333 nan 8.280 nan 0.000 0.546 94 D N -1.196 119.322 120.400 0.197 0.000 3.032 94 D HA -0.021 4.619 4.640 -0.000 0.000 0.280 94 D C -0.418 175.916 176.300 0.055 0.000 1.381 94 D CA 0.474 54.551 54.000 0.128 0.000 1.068 94 D CB -0.415 40.499 40.800 0.190 0.000 1.148 94 D HN 0.327 nan 8.370 nan 0.000 0.401 95 Y N 1.759 121.883 120.300 -0.292 0.000 2.442 95 Y HA 0.303 4.853 4.550 -0.000 0.000 0.330 95 Y C -0.551 175.207 175.900 -0.238 0.000 1.129 95 Y CA -0.036 57.845 58.100 -0.364 0.000 1.365 95 Y CB 0.630 38.615 38.460 -0.791 0.000 1.233 95 Y HN -0.298 nan 8.280 nan 0.000 0.529 96 V N 8.381 127.998 119.914 -0.496 0.000 2.559 96 V HA 0.257 4.377 4.120 -0.000 0.000 0.289 96 V C -0.297 175.560 176.094 -0.395 0.000 1.036 96 V CA -0.885 61.217 62.300 -0.330 0.000 0.887 96 V CB 0.990 32.736 31.823 -0.128 0.000 1.022 96 V HN 0.867 nan 8.190 nan 0.000 0.442 97 M N 3.104 122.458 119.600 -0.410 0.000 2.686 97 M HA 0.682 5.162 4.480 -0.000 0.000 0.262 97 M C -1.029 175.267 176.300 -0.007 0.000 1.139 97 M CA -0.909 54.196 55.300 -0.326 0.000 0.928 97 M CB 1.701 33.904 32.600 -0.662 0.000 1.482 97 M HN 0.614 nan 8.290 nan 0.000 0.545 98 Y N 0.081 120.403 120.300 0.038 0.000 2.252 98 Y HA 0.519 5.069 4.550 -0.000 0.000 0.321 98 Y C -1.113 174.795 175.900 0.014 0.000 1.208 98 Y CA -0.858 57.175 58.100 -0.113 0.000 1.258 98 Y CB 0.384 38.519 38.460 -0.541 0.000 1.235 98 Y HN 0.654 nan 8.280 nan 0.000 0.408 99 G N 1.934 110.557 108.800 -0.295 0.000 3.209 99 G HA2 0.688 4.648 3.960 -0.000 0.000 0.236 99 G HA3 0.688 4.648 3.960 -0.000 0.000 0.236 99 G C -1.131 173.401 174.900 -0.613 0.000 1.329 99 G CA -0.879 43.742 45.100 -0.798 0.000 1.015 99 G HN 0.428 nan 8.290 nan 0.000 0.571 100 T N -0.301 114.006 114.554 -0.412 0.000 2.924 100 T HA 0.620 4.970 4.350 -0.000 0.000 0.291 100 T C -0.311 174.424 174.700 0.057 0.000 1.045 100 T CA -0.027 61.983 62.100 -0.151 0.000 1.015 100 T CB 1.742 70.513 68.868 -0.163 0.000 1.103 100 T HN 0.858 nan 8.240 nan 0.000 0.496 101 A N 1.987 124.846 122.820 0.066 0.000 2.366 101 A HA 0.499 4.819 4.320 -0.000 0.000 0.322 101 A C 0.004 177.513 177.584 -0.125 0.000 1.397 101 A CA -0.590 51.386 52.037 -0.102 0.000 0.984 101 A CB -0.585 18.288 19.000 -0.212 0.000 1.149 101 A HN 0.989 nan 8.150 nan 0.000 0.540 102 Y N 0.969 121.113 120.300 -0.259 0.000 2.683 102 Y HA 0.398 4.948 4.550 0.000 0.000 0.297 102 Y C 0.358 175.907 175.900 -0.585 0.000 1.147 102 Y CA -0.947 56.924 58.100 -0.380 0.000 1.274 102 Y CB -0.387 37.897 38.460 -0.294 0.000 1.143 102 Y HN 0.439 nan 8.280 nan 0.000 0.527 103 K N 1.779 121.793 120.400 -0.644 0.000 2.441 103 K HA -0.073 4.247 4.320 -0.000 0.000 0.273 103 K C -1.287 175.029 176.600 -0.472 0.000 1.090 103 K CA 0.658 56.623 56.287 -0.538 0.000 1.158 103 K CB -0.090 32.162 32.500 -0.413 0.000 0.847 103 K HN 0.370 nan 8.250 nan 0.000 0.483 104 F N 3.005 122.826 119.950 -0.215 0.000 2.384 104 F HA 0.098 4.625 4.527 -0.000 0.000 0.359 104 F C 0.301 176.088 175.800 -0.021 0.000 1.143 104 F CA -0.866 57.045 58.000 -0.148 0.000 1.216 104 F CB 0.479 39.310 39.000 -0.281 0.000 1.512 104 F HN 0.377 nan 8.300 nan 0.000 0.573 105 E N 1.965 122.203 120.200 0.063 0.000 1.943 105 E HA -0.081 4.269 4.350 -0.000 0.000 0.254 105 E C 1.124 177.762 176.600 0.065 0.000 1.239 105 E CA 0.246 56.664 56.400 0.030 0.000 1.027 105 E CB -0.430 29.258 29.700 -0.021 0.000 1.087 105 E HN 0.604 nan 8.360 nan 0.000 0.437 106 E N 1.161 121.425 120.200 0.106 0.000 2.233 106 E HA -0.197 4.153 4.350 -0.000 0.000 0.199 106 E C 0.564 177.184 176.600 0.033 0.000 1.004 106 E CA 0.931 57.379 56.400 0.081 0.000 0.819 106 E CB -0.121 29.632 29.700 0.089 0.000 0.738 106 E HN 0.267 nan 8.360 nan 0.000 0.478 107 V N 1.079 121.001 119.914 0.013 0.000 4.766 107 V HA -0.259 3.861 4.120 -0.000 0.000 0.260 107 V C 0.356 176.451 176.094 0.001 0.000 0.542 107 V CA 1.009 63.308 62.300 -0.001 0.000 0.766 107 V CB -2.639 29.186 31.823 0.003 0.000 0.697 107 V HN 0.406 nan 8.190 nan 0.000 1.171 108 S N -0.220 115.480 115.700 0.000 0.000 2.533 108 S HA 0.508 4.978 4.470 -0.000 0.000 0.282 108 S C 0.875 175.473 174.600 -0.003 0.000 1.304 108 S CA 0.015 58.215 58.200 0.000 0.000 1.063 108 S CB 1.747 64.948 63.200 0.000 0.000 0.881 108 S HN 0.666 nan 8.310 nan 0.000 0.493 109 K N 1.760 122.160 120.400 -0.000 0.000 3.478 109 K HA -0.293 4.027 4.320 -0.000 0.000 0.200 109 K C 0.247 176.847 176.600 0.000 0.000 0.746 109 K CA 2.223 58.511 56.287 0.001 0.000 0.572 109 K CB -1.232 31.269 32.500 0.002 0.000 0.767 109 K HN 0.787 nan 8.250 nan 0.000 0.790 110 D N 0.089 120.489 120.400 0.000 0.000 2.479 110 D HA 0.224 4.864 4.640 -0.000 0.000 0.221 110 D C 0.463 176.758 176.300 -0.008 0.000 1.104 110 D CA 0.222 54.223 54.000 0.001 0.000 0.849 110 D CB 0.414 41.219 40.800 0.009 0.000 1.072 110 D HN 0.104 nan 8.370 nan 0.000 0.502 111 L N 0.955 122.169 121.223 -0.016 0.000 2.439 111 L HA 0.438 4.778 4.340 -0.000 0.000 0.259 111 L C 0.147 176.985 176.870 -0.054 0.000 1.129 111 L CA -0.482 54.335 54.840 -0.039 0.000 0.803 111 L CB 1.375 43.412 42.059 -0.036 0.000 1.161 111 L HN -0.282 nan 8.230 nan 0.000 0.462 112 I N 1.337 121.852 120.570 -0.092 0.000 2.439 112 I HA 0.409 4.579 4.170 -0.000 0.000 0.283 112 I C -0.244 175.797 176.117 -0.127 0.000 1.023 112 I CA -0.319 60.925 61.300 -0.092 0.000 1.100 112 I CB 1.760 39.704 38.000 -0.095 0.000 1.238 112 I HN 0.572 nan 8.210 nan 0.000 0.445 113 A N 6.421 129.178 122.820 -0.104 0.000 2.303 113 A HA 0.868 5.188 4.320 -0.000 0.000 0.317 113 A C -0.355 177.130 177.584 -0.165 0.000 1.149 113 A CA -0.496 51.442 52.037 -0.165 0.000 0.822 113 A CB 1.363 20.258 19.000 -0.175 0.000 1.131 113 A HN 0.602 nan 8.150 nan 0.000 0.493 114 V N -0.693 119.053 119.914 -0.280 0.000 2.914 114 V HA 0.819 4.939 4.120 -0.000 0.000 0.314 114 V C -1.423 174.411 176.094 -0.434 0.000 1.084 114 V CA -0.938 61.194 62.300 -0.281 0.000 0.963 114 V CB 1.322 32.944 31.823 -0.335 0.000 1.025 114 V HN 0.716 nan 8.190 nan 0.000 0.432 115 Y N 2.135 122.127 120.300 -0.514 0.000 2.393 115 Y HA 0.758 5.308 4.550 0.000 0.000 0.341 115 Y C -0.508 174.962 175.900 -0.717 0.000 0.988 115 Y CA -0.685 57.059 58.100 -0.593 0.000 1.078 115 Y CB 1.982 39.922 38.460 -0.866 0.000 1.203 115 Y HN 0.699 nan 8.280 nan 0.000 0.453 116 Y N 0.344 120.608 120.300 -0.061 0.000 2.524 116 Y HA 0.556 5.106 4.550 -0.000 0.000 0.344 116 Y C -0.065 175.839 175.900 0.006 0.000 1.012 116 Y CA -0.938 57.087 58.100 -0.124 0.000 1.068 116 Y CB 2.426 40.737 38.460 -0.247 0.000 1.249 116 Y HN 0.467 nan 8.280 nan 0.000 0.468 117 S N 2.520 118.181 115.700 -0.065 0.000 2.659 117 S HA 0.507 4.977 4.470 -0.000 0.000 0.312 117 S C -1.543 172.746 174.600 -0.519 0.000 1.114 117 S CA -0.584 57.522 58.200 -0.158 0.000 1.063 117 S CB -0.095 63.017 63.200 -0.146 0.000 0.996 117 S HN 0.481 nan 8.310 nan 0.000 0.478 118 F N 3.572 123.517 119.950 -0.007 0.000 2.359 118 F HA 0.431 4.958 4.527 -0.000 0.000 0.355 118 F C 1.563 177.298 175.800 -0.108 0.000 1.132 118 F CA -0.290 57.654 58.000 -0.093 0.000 1.246 118 F CB 0.679 39.637 39.000 -0.070 0.000 1.569 118 F HN 0.883 nan 8.300 nan 0.000 0.561 119 G N 1.005 109.761 108.800 -0.073 0.000 2.212 119 G HA2 -0.076 3.884 3.960 -0.000 0.000 0.267 119 G HA3 -0.076 3.884 3.960 -0.000 0.000 0.267 119 G C 1.165 176.034 174.900 -0.052 0.000 1.002 119 G CA 0.499 45.552 45.100 -0.078 0.000 0.729 119 G HN 1.511 nan 8.290 nan 0.000 0.517 120 G N -1.850 106.923 108.800 -0.045 0.000 2.316 120 G HA2 -0.141 3.819 3.960 -0.000 0.000 0.203 120 G HA3 -0.141 3.819 3.960 -0.000 0.000 0.203 120 G C 0.374 175.283 174.900 0.015 0.000 0.999 120 G CA 0.003 45.081 45.100 -0.038 0.000 0.649 120 G HN 1.160 nan 8.290 nan 0.000 0.489 121 L N 2.690 123.963 121.223 0.084 0.000 2.315 121 L HA 0.504 4.844 4.340 -0.000 0.000 0.283 121 L C 0.841 177.879 176.870 0.280 0.000 1.089 121 L CA -0.403 54.522 54.840 0.141 0.000 0.833 121 L CB 0.700 42.855 42.059 0.160 0.000 1.170 121 L HN 0.120 nan 8.230 nan 0.000 0.442 122 L N 4.375 125.732 121.223 0.223 0.000 2.439 122 L HA 0.638 4.978 4.340 -0.000 0.000 0.259 122 L C -0.045 177.028 176.870 0.337 0.000 1.129 122 L CA -0.332 54.689 54.840 0.301 0.000 0.803 122 L CB 1.454 43.674 42.059 0.269 0.000 1.161 122 L HN 0.650 nan 8.230 nan 0.000 0.462 123 M N 2.196 122.015 119.600 0.365 0.000 2.413 123 M HA 0.468 4.948 4.480 -0.000 0.000 0.287 123 M C -1.809 174.557 176.300 0.109 0.000 1.186 123 M CA -0.563 54.901 55.300 0.274 0.000 0.927 123 M CB 2.754 35.638 32.600 0.474 0.000 1.715 123 M HN 0.665 nan 8.290 nan 0.000 0.478 124 R N 4.836 125.300 120.500 -0.060 0.000 2.512 124 R HA 0.543 4.883 4.340 -0.000 0.000 0.291 124 R C -2.382 173.762 176.300 -0.259 0.000 1.097 124 R CA -0.459 55.444 56.100 -0.329 0.000 0.940 124 R CB 1.635 31.584 30.300 -0.586 0.000 1.198 124 R HN 0.869 nan 8.270 nan 0.000 0.429 125 L N 2.639 123.703 121.223 -0.265 0.000 2.343 125 L HA 0.483 4.823 4.340 -0.000 0.000 0.275 125 L C -0.120 176.620 176.870 -0.218 0.000 1.056 125 L CA -0.423 54.290 54.840 -0.211 0.000 0.804 125 L CB 1.766 43.667 42.059 -0.264 0.000 1.203 125 L HN 0.641 nan 8.230 nan 0.000 0.440 126 E N 1.239 121.359 120.200 -0.134 0.000 2.316 126 E HA 0.522 4.872 4.350 -0.000 0.000 0.254 126 E C -0.720 175.825 176.600 -0.092 0.000 0.902 126 E CA -0.226 56.104 56.400 -0.118 0.000 0.801 126 E CB 1.565 31.219 29.700 -0.077 0.000 1.270 126 E HN 0.757 nan 8.360 nan 0.000 0.414 127 G N 2.812 111.505 108.800 -0.179 0.000 3.255 127 G HA2 0.160 4.120 3.960 -0.000 0.000 0.161 127 G HA3 0.160 4.120 3.960 -0.000 0.000 0.161 127 G C 0.108 174.818 174.900 -0.316 0.000 1.173 127 G CA 0.178 45.115 45.100 -0.272 0.000 1.106 127 G HN 0.470 nan 8.290 nan 0.000 0.650 128 N N -2.591 115.758 118.700 -0.585 0.000 2.259 128 N HA -0.053 4.687 4.740 -0.000 0.000 0.321 128 N C 1.215 176.576 175.510 -0.249 0.000 0.912 128 N CA 0.613 53.487 53.050 -0.294 0.000 0.627 128 N CB -0.260 38.175 38.487 -0.086 0.000 2.191 128 N HN 0.429 nan 8.380 nan 0.000 0.910 129 Y N 0.975 121.310 120.300 0.057 0.000 2.529 129 Y HA 0.443 4.993 4.550 0.000 0.000 0.290 129 Y C 1.470 177.418 175.900 0.081 0.000 1.177 129 Y CA 0.114 58.253 58.100 0.065 0.000 1.305 129 Y CB -0.415 38.089 38.460 0.073 0.000 1.047 129 Y HN -0.127 nan 8.280 nan 0.000 0.522 130 R N 0.508 120.932 120.500 -0.127 0.000 2.313 130 R HA 0.018 4.358 4.340 -0.000 0.000 0.199 130 R C 1.263 177.575 176.300 0.020 0.000 0.958 130 R CA 0.253 56.361 56.100 0.014 0.000 1.047 130 R CB -0.296 29.947 30.300 -0.096 0.000 0.955 130 R HN 0.350 nan 8.270 nan 0.000 0.481 131 N N 0.941 119.644 118.700 0.004 0.000 2.247 131 N HA -0.170 4.569 4.740 -0.000 0.000 0.189 131 N C 0.995 176.525 175.510 0.033 0.000 1.009 131 N CA 1.290 54.345 53.050 0.009 0.000 0.872 131 N CB 0.147 38.642 38.487 0.012 0.000 0.980 131 N HN 0.316 nan 8.380 nan 0.000 0.436 132 L N -0.339 120.922 121.223 0.063 0.000 3.069 132 L HA 0.221 4.561 4.340 -0.000 0.000 0.271 132 L C 0.991 177.917 176.870 0.092 0.000 1.201 132 L CA -0.198 54.683 54.840 0.068 0.000 1.015 132 L CB 0.291 42.390 42.059 0.066 0.000 1.371 132 L HN -0.065 nan 8.230 nan 0.000 0.574 133 N N -0.287 118.481 118.700 0.115 0.000 2.414 133 N HA 0.090 4.830 4.740 -0.000 0.000 0.189 133 N C 0.579 176.177 175.510 0.147 0.000 1.039 133 N CA 0.542 53.688 53.050 0.160 0.000 0.889 133 N CB 0.230 38.864 38.487 0.246 0.000 1.085 133 N HN 0.201 nan 8.380 nan 0.000 0.442 134 N N 0.963 119.732 118.700 0.116 0.000 2.413 134 N HA 0.280 5.020 4.740 -0.000 0.000 0.266 134 N C 0.271 175.828 175.510 0.079 0.000 1.238 134 N CA -0.247 52.871 53.050 0.114 0.000 0.972 134 N CB 1.239 39.769 38.487 0.071 0.000 1.210 134 N HN -0.007 nan 8.380 nan 0.000 0.547 135 L N 0.435 121.718 121.223 0.100 0.000 2.642 135 L HA 0.327 4.667 4.340 -0.000 0.000 0.229 135 L C 1.288 178.154 176.870 -0.005 0.000 1.179 135 L CA -0.180 54.700 54.840 0.067 0.000 0.834 135 L CB 0.401 42.530 42.059 0.116 0.000 1.515 135 L HN 0.518 nan 8.230 nan 0.000 0.512 136 K N -0.476 119.915 120.400 -0.014 0.000 2.609 136 K HA 0.255 4.575 4.320 -0.000 0.000 0.195 136 K C -0.900 175.670 176.600 -0.050 0.000 1.144 136 K CA -0.036 56.214 56.287 -0.062 0.000 1.084 136 K CB 0.734 33.205 32.500 -0.049 0.000 0.877 136 K HN 0.507 nan 8.250 nan 0.000 0.540 137 Q N 0.314 120.110 119.800 -0.006 0.000 2.389 137 Q HA 0.164 4.504 4.340 -0.000 0.000 0.277 137 Q C -0.057 175.972 176.000 0.049 0.000 1.082 137 Q CA -0.620 55.189 55.803 0.010 0.000 0.810 137 Q CB 2.314 31.067 28.738 0.025 0.000 1.374 137 Q HN 0.135 nan 8.270 nan 0.000 0.422 138 E N 2.306 122.520 120.200 0.023 0.000 2.090 138 E HA -0.357 3.993 4.350 -0.000 0.000 0.242 138 E C -0.388 176.262 176.600 0.083 0.000 0.988 138 E CA 1.372 57.783 56.400 0.018 0.000 0.921 138 E CB -0.132 29.557 29.700 -0.020 0.000 0.848 138 E HN 0.672 nan 8.360 nan 0.000 0.553 139 N N 1.150 119.925 118.700 0.124 0.000 1.722 139 N HA -0.050 4.690 4.740 -0.000 0.000 0.342 139 N C -0.753 174.909 175.510 0.252 0.000 1.252 139 N CA 1.397 54.605 53.050 0.264 0.000 0.780 139 N CB 0.167 38.792 38.487 0.230 0.000 0.999 139 N HN 0.535 nan 8.380 nan 0.000 0.513 140 A N 2.537 125.541 122.820 0.306 0.000 2.319 140 A HA 0.333 4.653 4.320 -0.000 0.000 0.298 140 A C -1.651 176.050 177.584 0.196 0.000 1.003 140 A CA -0.791 51.360 52.037 0.190 0.000 0.901 140 A CB 0.109 19.101 19.000 -0.013 0.000 1.042 140 A HN 0.400 nan 8.150 nan 0.000 0.352 141 Y N 0.835 121.174 120.300 0.064 0.000 2.432 141 Y HA 0.765 5.315 4.550 -0.000 0.000 0.322 141 Y C 0.217 176.101 175.900 -0.027 0.000 1.246 141 Y CA -0.957 57.178 58.100 0.058 0.000 1.268 141 Y CB 1.559 39.973 38.460 -0.076 0.000 1.276 141 Y HN 0.731 nan 8.280 nan 0.000 0.499 142 L N 2.827 124.086 121.223 0.061 0.000 2.406 142 L HA 0.612 4.952 4.340 -0.000 0.000 0.272 142 L C -1.764 174.984 176.870 -0.203 0.000 0.980 142 L CA -0.471 54.300 54.840 -0.115 0.000 0.831 142 L CB 0.983 42.848 42.059 -0.323 0.000 1.253 142 L HN 0.485 nan 8.230 nan 0.000 0.406 143 L N 5.960 127.015 121.223 -0.280 0.000 2.354 143 L HA 0.696 5.036 4.340 -0.000 0.000 0.269 143 L C -0.801 175.921 176.870 -0.247 0.000 1.005 143 L CA -0.740 53.812 54.840 -0.481 0.000 0.819 143 L CB 2.154 43.432 42.059 -1.301 0.000 1.311 143 L HN 0.519 nan 8.230 nan 0.000 0.423 144 I N 2.320 122.857 120.570 -0.056 0.000 2.752 144 I HA 0.472 4.642 4.170 -0.000 0.000 0.295 144 I C -0.979 175.239 176.117 0.168 0.000 1.219 144 I CA -0.638 60.705 61.300 0.071 0.000 1.030 144 I CB 2.650 40.548 38.000 -0.169 0.000 1.259 144 I HN 0.684 nan 8.210 nan 0.000 0.423 145 R N 5.068 125.709 120.500 0.234 0.000 2.621 145 R HA 0.807 5.147 4.340 -0.000 0.000 0.284 145 R C -0.791 175.625 176.300 0.194 0.000 0.998 145 R CA -0.834 55.374 56.100 0.180 0.000 0.895 145 R CB 2.094 32.424 30.300 0.050 0.000 1.195 145 R HN 0.677 nan 8.270 nan 0.000 0.450 146 R N 0.000 120.644 120.500 0.240 0.000 2.786 146 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 146 R CA 0.000 56.223 56.100 0.206 0.000 0.921 146 R CB 0.000 30.364 30.300 0.106 0.000 0.687 146 R HN 0.000 nan 8.270 nan 0.000 0.535