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 1uw6_1_C DATA FIRST_RESID 0 DATA SEQUENCE EFDRADILYN IRQTSRPDVI PTQRDRPVAV SVSLKFINIL EVNEITNEVD DATA SEQUENCE VVFWQQTTWS DRTLAWNSSH SPDQVSVPIS SLWVPDLAAY NAISKPEVLT DATA SEQUENCE PQLARVVSDG EVLYMPSIRQ RFScDVSGVD TESGATcRIK IGSWTHHSRE DATA SEQUENCE ISVDPTTENS DDSEYFSQYS RFEILDVTQK KNSVTYSCCP EAYEDVEVSL DATA SEQUENCE NFRKKG 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 0 E HA 0.000 nan 4.350 nan 0.000 0.291 0 E C 0.000 176.238 176.600 -0.603 0.000 1.382 0 E CA 0.000 56.184 56.400 -0.360 0.000 0.976 0 E CB 0.000 29.601 29.700 -0.166 0.000 0.812 1 F N 1.750 121.740 119.950 0.067 0.000 2.563 1 F HA 0.392 4.919 4.527 -0.000 0.000 0.316 1 F C 0.421 176.214 175.800 -0.013 0.000 1.076 1 F CA -0.976 57.026 58.000 0.003 0.000 0.921 1 F CB 1.221 40.188 39.000 -0.055 0.000 1.209 1 F HN 0.266 nan 8.300 nan 0.000 0.462 2 D N 0.281 120.771 120.400 0.150 0.000 2.478 2 D HA 0.350 4.990 4.640 -0.000 0.000 0.263 2 D C 0.976 177.280 176.300 0.006 0.000 1.153 2 D CA -0.666 53.374 54.000 0.066 0.000 1.038 2 D CB 0.703 41.523 40.800 0.033 0.000 1.120 2 D HN 0.460 nan 8.370 nan 0.000 0.564 3 R N -0.345 120.142 120.500 -0.021 0.000 2.096 3 R HA -0.141 4.198 4.340 -0.000 0.000 0.240 3 R C 2.155 178.402 176.300 -0.089 0.000 1.139 3 R CA 1.989 58.045 56.100 -0.074 0.000 0.952 3 R CB -0.666 29.610 30.300 -0.041 0.000 0.854 3 R HN 0.613 nan 8.270 nan 0.000 0.436 4 A N 1.393 124.185 122.820 -0.047 0.000 1.892 4 A HA -0.246 4.074 4.320 -0.000 0.000 0.218 4 A C 1.595 179.164 177.584 -0.025 0.000 1.188 4 A CA 2.096 54.111 52.037 -0.036 0.000 0.631 4 A CB -0.524 18.455 19.000 -0.035 0.000 0.822 4 A HN 0.250 nan 8.150 nan 0.000 0.447 5 D N -0.037 120.350 120.400 -0.021 0.000 2.097 5 D HA -0.114 4.526 4.640 -0.000 0.000 0.197 5 D C 1.932 178.152 176.300 -0.133 0.000 0.984 5 D CA 1.340 55.343 54.000 0.006 0.000 0.826 5 D CB -0.468 40.405 40.800 0.121 0.000 0.973 5 D HN 0.534 nan 8.370 nan 0.000 0.460 6 I N 0.762 121.143 120.570 -0.315 0.000 2.118 6 I HA -0.295 3.875 4.170 -0.000 0.000 0.241 6 I C 2.491 178.365 176.117 -0.405 0.000 1.070 6 I CA 1.028 61.955 61.300 -0.621 0.000 1.327 6 I CB -0.301 37.121 38.000 -0.963 0.000 1.034 6 I HN -0.036 nan 8.210 nan 0.000 0.405 7 L N -0.923 120.152 121.223 -0.247 0.000 2.093 7 L HA -0.241 4.099 4.340 -0.000 0.000 0.208 7 L C 2.634 179.469 176.870 -0.059 0.000 1.085 7 L CA 1.288 56.042 54.840 -0.142 0.000 0.755 7 L CB -0.744 41.262 42.059 -0.088 0.000 0.904 7 L HN 0.240 nan 8.230 nan 0.000 0.435 8 Y N 1.388 121.604 120.300 -0.139 0.000 2.114 8 Y HA -0.278 4.272 4.550 -0.000 0.000 0.284 8 Y C 2.498 178.333 175.900 -0.107 0.000 1.143 8 Y CA 1.788 59.828 58.100 -0.100 0.000 1.135 8 Y CB -0.288 38.125 38.460 -0.079 0.000 0.980 8 Y HN 0.208 nan 8.280 nan 0.000 0.499 9 N N 0.620 119.240 118.700 -0.133 0.000 2.104 9 N HA -0.210 4.530 4.740 -0.000 0.000 0.190 9 N C 1.991 177.370 175.510 -0.217 0.000 1.024 9 N CA 2.004 54.917 53.050 -0.228 0.000 0.853 9 N CB -0.568 37.793 38.487 -0.209 0.000 1.008 9 N HN 0.471 nan 8.380 nan 0.000 0.424 10 I N 0.688 121.147 120.570 -0.186 0.000 2.179 10 I HA -0.232 3.938 4.170 -0.000 0.000 0.242 10 I C 2.583 178.629 176.117 -0.119 0.000 1.088 10 I CA 0.921 62.149 61.300 -0.120 0.000 1.357 10 I CB -0.125 37.817 38.000 -0.096 0.000 1.051 10 I HN 0.077 nan 8.210 nan 0.000 0.409 11 R N 0.372 120.784 120.500 -0.146 0.000 2.096 11 R HA -0.190 4.150 4.340 -0.000 0.000 0.235 11 R C 2.310 178.501 176.300 -0.181 0.000 1.127 11 R CA 1.310 57.329 56.100 -0.135 0.000 0.968 11 R CB 0.028 30.261 30.300 -0.112 0.000 0.861 11 R HN 0.307 nan 8.270 nan 0.000 0.440 12 Q N -0.725 118.893 119.800 -0.305 0.000 2.187 12 Q HA -0.040 4.300 4.340 -0.000 0.000 0.199 12 Q C 1.482 177.375 176.000 -0.179 0.000 0.957 12 Q CA 1.869 57.484 55.803 -0.314 0.000 0.857 12 Q CB 0.474 28.889 28.738 -0.539 0.000 0.929 12 Q HN 0.506 nan 8.270 nan 0.000 0.453 13 T N -2.326 112.141 114.554 -0.146 0.000 3.129 13 T HA 0.151 4.501 4.350 -0.000 0.000 0.267 13 T C 0.605 175.276 174.700 -0.047 0.000 1.018 13 T CA -0.049 62.002 62.100 -0.083 0.000 0.903 13 T CB -0.025 68.800 68.868 -0.072 0.000 1.067 13 T HN 0.110 nan 8.240 nan 0.000 0.549 14 S N 2.290 117.961 115.700 -0.049 0.000 2.546 14 S HA 0.246 4.716 4.470 -0.000 0.000 0.290 14 S C 0.147 174.752 174.600 0.009 0.000 1.290 14 S CA -0.627 57.569 58.200 -0.008 0.000 1.069 14 S CB 0.318 63.513 63.200 -0.007 0.000 0.846 14 S HN 0.276 nan 8.310 nan 0.000 0.495 15 R N 3.378 123.901 120.500 0.039 0.000 2.651 15 R HA 0.290 4.630 4.340 -0.000 0.000 0.282 15 R C -2.199 174.164 176.300 0.105 0.000 1.565 15 R CA -2.148 53.980 56.100 0.048 0.000 1.661 15 R CB 0.572 30.887 30.300 0.025 0.000 1.189 15 R HN 0.547 nan 8.270 nan 0.000 0.621 16 P HA -0.095 nan 4.420 nan 0.000 0.220 16 P C 0.245 177.695 177.300 0.250 0.000 1.148 16 P CA 0.998 64.198 63.100 0.167 0.000 0.803 16 P CB 0.458 32.205 31.700 0.079 0.000 0.782 17 D N -0.699 119.812 120.400 0.184 0.000 2.363 17 D HA 0.023 4.663 4.640 -0.000 0.000 0.226 17 D C 0.327 176.764 176.300 0.228 0.000 1.020 17 D CA 0.464 54.589 54.000 0.208 0.000 0.892 17 D CB 0.273 41.142 40.800 0.115 0.000 0.900 17 D HN 0.092 nan 8.370 nan 0.000 0.531 18 V N 2.330 122.333 119.914 0.148 0.000 2.347 18 V HA 0.205 4.325 4.120 -0.000 0.000 0.280 18 V C 0.467 176.312 176.094 -0.416 0.000 1.021 18 V CA -0.979 61.293 62.300 -0.047 0.000 0.847 18 V CB 2.078 33.871 31.823 -0.050 0.000 0.990 18 V HN 0.012 nan 8.190 nan 0.000 0.444 19 I N 8.232 128.421 120.570 -0.635 0.000 2.668 19 I HA 0.178 4.348 4.170 -0.000 0.000 0.285 19 I C -1.356 174.241 176.117 -0.867 0.000 1.168 19 I CA -1.320 59.179 61.300 -1.335 0.000 1.424 19 I CB 1.424 38.871 38.000 -0.922 0.000 1.377 19 I HN 0.496 nan 8.210 nan 0.000 0.560 20 P HA 0.057 nan 4.420 nan 0.000 0.228 20 P C -0.150 176.972 177.300 -0.298 0.000 1.748 20 P CA -0.183 62.669 63.100 -0.414 0.000 0.909 20 P CB -0.528 31.029 31.700 -0.238 0.000 1.882 21 T N 1.389 115.763 114.554 -0.299 0.000 2.902 21 T HA 0.066 4.416 4.350 -0.000 0.000 0.301 21 T C -0.038 174.592 174.700 -0.117 0.000 1.012 21 T CA 0.711 62.695 62.100 -0.193 0.000 1.151 21 T CB 0.126 68.885 68.868 -0.181 0.000 0.946 21 T HN 0.293 nan 8.240 nan 0.000 0.542 22 Q N 2.996 122.748 119.800 -0.079 0.000 2.304 22 Q HA 0.390 4.730 4.340 -0.000 0.000 0.270 22 Q C -0.239 175.740 176.000 -0.035 0.000 1.035 22 Q CA -0.826 54.947 55.803 -0.050 0.000 0.781 22 Q CB 0.698 29.413 28.738 -0.039 0.000 1.261 22 Q HN 0.684 nan 8.270 nan 0.000 0.444 23 R N 2.995 123.478 120.500 -0.029 0.000 3.525 23 R HA -0.239 4.101 4.340 -0.000 0.000 0.276 23 R C -0.650 175.639 176.300 -0.019 0.000 1.116 23 R CA 0.868 56.956 56.100 -0.020 0.000 0.745 23 R CB -2.083 28.209 30.300 -0.014 0.000 1.185 23 R HN 1.060 nan 8.270 nan 0.000 0.454 24 D N -0.709 119.676 120.400 -0.025 0.000 3.059 24 D HA -0.167 4.473 4.640 -0.000 0.000 0.220 24 D C -0.465 175.825 176.300 -0.017 0.000 1.169 24 D CA 1.832 55.820 54.000 -0.020 0.000 0.902 24 D CB -0.175 40.619 40.800 -0.010 0.000 1.116 24 D HN 0.555 nan 8.370 nan 0.000 0.417 25 R N 0.665 121.152 120.500 -0.022 0.000 2.486 25 R HA 0.546 4.886 4.340 -0.000 0.000 0.286 25 R C -2.024 174.259 176.300 -0.028 0.000 0.999 25 R CA -1.442 54.649 56.100 -0.015 0.000 0.993 25 R CB 0.747 31.042 30.300 -0.010 0.000 1.084 25 R HN 0.051 nan 8.270 nan 0.000 0.487 26 P HA -0.044 nan 4.420 nan 0.000 0.267 26 P C -0.437 176.848 177.300 -0.025 0.000 1.200 26 P CA -0.128 62.957 63.100 -0.026 0.000 0.772 26 P CB 0.498 32.200 31.700 0.004 0.000 0.855 27 V N 2.268 122.149 119.914 -0.055 0.000 2.479 27 V HA 0.151 4.271 4.120 -0.000 0.000 0.281 27 V C 1.097 177.234 176.094 0.072 0.000 1.031 27 V CA -0.026 62.268 62.300 -0.011 0.000 1.038 27 V CB -0.137 31.629 31.823 -0.096 0.000 0.981 27 V HN 0.683 nan 8.190 nan 0.000 0.478 28 A N 6.349 129.232 122.820 0.105 0.000 2.350 28 A HA 0.558 4.878 4.320 -0.000 0.000 0.293 28 A C -0.257 177.445 177.584 0.197 0.000 1.231 28 A CA -0.241 51.870 52.037 0.123 0.000 0.883 28 A CB 0.068 19.126 19.000 0.096 0.000 1.133 28 A HN 0.656 nan 8.150 nan 0.000 0.533 29 V N 3.097 123.125 119.914 0.191 0.000 2.398 29 V HA 0.385 4.505 4.120 -0.000 0.000 0.286 29 V C 0.386 176.594 176.094 0.190 0.000 1.026 29 V CA -0.338 62.106 62.300 0.241 0.000 0.868 29 V CB 1.665 33.602 31.823 0.191 0.000 0.982 29 V HN 0.843 nan 8.190 nan 0.000 0.443 30 S N 3.630 119.454 115.700 0.207 0.000 2.462 30 S HA 0.771 5.241 4.470 -0.000 0.000 0.294 30 S C -0.369 174.327 174.600 0.159 0.000 1.144 30 S CA -0.535 57.757 58.200 0.153 0.000 1.088 30 S CB 1.654 64.932 63.200 0.130 0.000 1.009 30 S HN 0.512 nan 8.310 nan 0.000 0.484 31 V N 1.661 121.646 119.914 0.119 0.000 2.962 31 V HA 0.899 5.019 4.120 -0.000 0.000 0.313 31 V C -0.306 175.830 176.094 0.070 0.000 1.099 31 V CA -0.737 61.626 62.300 0.105 0.000 0.971 31 V CB 2.018 33.897 31.823 0.093 0.000 1.028 31 V HN 0.801 nan 8.190 nan 0.000 0.430 32 S N 2.823 118.557 115.700 0.056 0.000 2.563 32 S HA 0.646 5.116 4.470 -0.000 0.000 0.279 32 S C -1.638 172.957 174.600 -0.008 0.000 1.155 32 S CA -0.575 57.642 58.200 0.028 0.000 0.928 32 S CB 1.031 64.267 63.200 0.060 0.000 1.107 32 S HN 0.663 nan 8.310 nan 0.000 0.462 33 L N 4.703 125.851 121.223 -0.125 0.000 2.282 33 L HA 0.598 4.938 4.340 -0.000 0.000 0.288 33 L C -0.156 176.501 176.870 -0.355 0.000 1.033 33 L CA -0.859 53.788 54.840 -0.322 0.000 0.807 33 L CB 1.375 42.964 42.059 -0.782 0.000 1.209 33 L HN 0.500 nan 8.230 nan 0.000 0.423 34 K N 4.389 124.673 120.400 -0.193 0.000 2.334 34 K HA 0.395 4.715 4.320 -0.000 0.000 0.265 34 K C -0.790 175.669 176.600 -0.235 0.000 1.039 34 K CA -0.461 55.762 56.287 -0.107 0.000 0.920 34 K CB 1.089 33.651 32.500 0.103 0.000 1.160 34 K HN 0.224 nan 8.250 nan 0.000 0.451 35 F N 2.924 122.906 119.950 0.055 0.000 2.504 35 F HA 0.048 4.575 4.527 -0.000 0.000 0.369 35 F C 1.706 177.602 175.800 0.160 0.000 1.082 35 F CA -0.244 57.834 58.000 0.130 0.000 1.216 35 F CB 0.421 39.473 39.000 0.086 0.000 1.108 35 F HN 0.356 nan 8.300 nan 0.000 0.554 36 I N 1.109 121.795 120.570 0.194 0.000 3.445 36 I HA 0.129 4.299 4.170 -0.000 0.000 0.288 36 I C 0.356 176.316 176.117 -0.262 0.000 1.198 36 I CA 0.639 61.878 61.300 -0.101 0.000 1.417 36 I CB -0.421 37.404 38.000 -0.292 0.000 1.205 36 I HN 0.481 nan 8.210 nan 0.000 0.448 37 N N 0.284 118.973 118.700 -0.017 0.000 2.636 37 N HA 0.415 5.155 4.740 -0.000 0.000 0.261 37 N C -1.534 174.090 175.510 0.190 0.000 1.195 37 N CA -0.311 52.660 53.050 -0.133 0.000 0.902 37 N CB 2.836 41.251 38.487 -0.120 0.000 1.627 37 N HN -0.149 nan 8.380 nan 0.000 0.491 38 I N 3.307 124.013 120.570 0.227 0.000 2.354 38 I HA 0.290 4.460 4.170 -0.000 0.000 0.286 38 I C 1.248 177.460 176.117 0.159 0.000 1.007 38 I CA -0.305 61.048 61.300 0.089 0.000 1.167 38 I CB 1.507 39.395 38.000 -0.187 0.000 1.320 38 I HN 0.449 nan 8.210 nan 0.000 0.458 39 L N 4.408 125.697 121.223 0.110 0.000 2.298 39 L HA 0.330 4.670 4.340 -0.000 0.000 0.209 39 L C 0.732 177.714 176.870 0.187 0.000 1.084 39 L CA 0.584 55.514 54.840 0.149 0.000 0.816 39 L CB 0.165 42.279 42.059 0.092 0.000 0.967 39 L HN 0.588 nan 8.230 nan 0.000 0.460 40 E N -0.314 119.960 120.200 0.124 0.000 2.363 40 E HA 0.507 4.857 4.350 -0.000 0.000 0.281 40 E C -1.829 174.809 176.600 0.064 0.000 0.953 40 E CA -0.396 56.090 56.400 0.143 0.000 0.778 40 E CB 3.007 32.769 29.700 0.103 0.000 1.220 40 E HN -0.258 nan 8.360 nan 0.000 0.431 41 V N 3.505 123.495 119.914 0.126 0.000 2.808 41 V HA 0.473 4.592 4.120 -0.000 0.000 0.308 41 V C -1.050 175.127 176.094 0.137 0.000 1.099 41 V CA -0.857 61.500 62.300 0.094 0.000 0.920 41 V CB 2.209 34.062 31.823 0.050 0.000 1.014 41 V HN 0.643 nan 8.190 nan 0.000 0.425 42 N N 2.800 121.562 118.700 0.104 0.000 2.540 42 N HA 0.285 5.025 4.740 -0.000 0.000 0.275 42 N C 0.404 175.960 175.510 0.076 0.000 1.053 42 N CA -0.301 52.803 53.050 0.089 0.000 0.876 42 N CB 2.324 40.853 38.487 0.070 0.000 1.284 42 N HN 0.824 nan 8.380 nan 0.000 0.518 43 E N 3.271 123.514 120.200 0.072 0.000 2.285 43 E HA -0.010 4.340 4.350 -0.000 0.000 0.194 43 E C 1.346 177.970 176.600 0.040 0.000 0.997 43 E CA 0.518 56.949 56.400 0.052 0.000 0.845 43 E CB 0.371 30.098 29.700 0.044 0.000 0.782 43 E HN 0.572 nan 8.360 nan 0.000 0.491 44 I N 0.849 121.444 120.570 0.042 0.000 2.233 44 I HA -0.179 3.991 4.170 -0.000 0.000 0.243 44 I C 2.616 178.753 176.117 0.034 0.000 1.093 44 I CA 1.624 62.944 61.300 0.034 0.000 1.380 44 I CB -1.577 36.442 38.000 0.032 0.000 1.067 44 I HN 0.195 nan 8.210 nan 0.000 0.413 45 T N -2.496 112.082 114.554 0.040 0.000 3.081 45 T HA 0.061 4.411 4.350 -0.000 0.000 0.255 45 T C 0.797 175.525 174.700 0.046 0.000 1.113 45 T CA -0.044 62.080 62.100 0.040 0.000 1.082 45 T CB -0.263 68.628 68.868 0.038 0.000 0.939 45 T HN 0.233 nan 8.240 nan 0.000 0.506 46 N N 2.052 120.783 118.700 0.051 0.000 2.727 46 N HA -0.122 4.618 4.740 -0.000 0.000 0.251 46 N C -0.993 174.561 175.510 0.074 0.000 1.040 46 N CA 0.784 53.870 53.050 0.060 0.000 0.712 46 N CB -1.169 37.349 38.487 0.052 0.000 0.912 46 N HN 0.764 nan 8.380 nan 0.000 0.545 47 E N -0.713 119.533 120.200 0.077 0.000 2.288 47 E HA 0.704 5.054 4.350 -0.000 0.000 0.268 47 E C -0.263 176.390 176.600 0.088 0.000 0.885 47 E CA -1.044 55.406 56.400 0.083 0.000 0.767 47 E CB 2.477 32.213 29.700 0.060 0.000 1.220 47 E HN 0.123 nan 8.360 nan 0.000 0.427 48 V N -1.094 118.881 119.914 0.103 0.000 2.841 48 V HA 0.583 4.703 4.120 -0.000 0.000 0.310 48 V C -1.259 174.895 176.094 0.100 0.000 1.090 48 V CA -0.912 61.431 62.300 0.072 0.000 0.930 48 V CB 2.124 33.960 31.823 0.022 0.000 1.014 48 V HN 0.613 nan 8.190 nan 0.000 0.425 49 D N 2.349 122.784 120.400 0.059 0.000 2.344 49 D HA 0.721 5.361 4.640 -0.000 0.000 0.239 49 D C -0.916 175.448 176.300 0.106 0.000 1.064 49 D CA -0.034 54.010 54.000 0.073 0.000 0.829 49 D CB 1.857 42.685 40.800 0.047 0.000 1.129 49 D HN 0.626 nan 8.370 nan 0.000 0.506 50 V N 3.083 123.126 119.914 0.215 0.000 2.925 50 V HA 0.501 4.621 4.120 -0.000 0.000 0.311 50 V C -0.323 175.961 176.094 0.317 0.000 1.104 50 V CA -0.887 61.600 62.300 0.312 0.000 0.954 50 V CB 2.366 34.487 31.823 0.497 0.000 1.022 50 V HN 0.355 nan 8.190 nan 0.000 0.427 51 V N 4.472 124.544 119.914 0.264 0.000 2.487 51 V HA 0.711 4.831 4.120 -0.000 0.000 0.298 51 V C -0.803 175.393 176.094 0.170 0.000 1.028 51 V CA -0.472 61.880 62.300 0.087 0.000 0.860 51 V CB 1.203 33.043 31.823 0.028 0.000 0.991 51 V HN 0.807 nan 8.190 nan 0.000 0.427 52 F N 1.716 121.694 119.950 0.045 0.000 2.631 52 F HA 0.778 5.305 4.527 -0.000 0.000 0.308 52 F C -1.577 174.265 175.800 0.070 0.000 1.097 52 F CA -1.448 56.488 58.000 -0.108 0.000 0.952 52 F CB 1.262 40.053 39.000 -0.349 0.000 1.307 52 F HN 0.317 nan 8.300 nan 0.000 0.450 53 W N 2.725 124.044 121.300 0.032 0.000 2.332 53 W HA 0.406 5.066 4.660 -0.000 0.000 0.306 53 W C -0.103 176.451 176.519 0.059 0.000 1.149 53 W CA -0.923 56.402 57.345 -0.033 0.000 1.271 53 W CB 1.107 30.531 29.460 -0.060 0.000 1.243 53 W HN 0.724 nan 8.180 nan 0.000 0.459 54 Q N 3.064 123.021 119.800 0.263 0.000 2.566 54 Q HA 0.068 4.408 4.340 -0.000 0.000 0.221 54 Q C 0.187 176.242 176.000 0.091 0.000 1.195 54 Q CA -0.182 55.754 55.803 0.223 0.000 0.967 54 Q CB 0.400 29.298 28.738 0.266 0.000 1.337 54 Q HN 0.459 nan 8.270 nan 0.000 0.553 55 Q N 2.512 122.379 119.800 0.113 0.000 2.263 55 Q HA 0.095 4.435 4.340 -0.000 0.000 0.270 55 Q C -1.137 174.934 176.000 0.117 0.000 1.104 55 Q CA 0.489 56.347 55.803 0.092 0.000 0.909 55 Q CB 0.585 29.391 28.738 0.113 0.000 1.214 55 Q HN 0.446 nan 8.270 nan 0.000 0.400 56 T N 3.273 117.918 114.554 0.152 0.000 2.848 56 T HA 0.456 4.806 4.350 -0.000 0.000 0.285 56 T C -0.786 174.131 174.700 0.360 0.000 0.995 56 T CA -0.554 61.716 62.100 0.283 0.000 0.970 56 T CB 1.900 70.988 68.868 0.367 0.000 0.976 56 T HN 0.423 nan 8.240 nan 0.000 0.441 57 T N 3.220 118.009 114.554 0.392 0.000 2.952 57 T HA 0.747 5.097 4.350 -0.000 0.000 0.305 57 T C -1.763 173.195 174.700 0.430 0.000 1.064 57 T CA -0.708 61.530 62.100 0.230 0.000 1.008 57 T CB 0.938 69.878 68.868 0.120 0.000 1.078 57 T HN 0.780 nan 8.240 nan 0.000 0.459 58 W N 1.414 122.780 121.300 0.110 0.000 2.929 58 W HA 0.708 5.368 4.660 -0.000 0.000 0.363 58 W C -1.563 175.017 176.519 0.101 0.000 1.168 58 W CA -0.940 56.479 57.345 0.124 0.000 1.163 58 W CB 0.437 30.021 29.460 0.208 0.000 1.455 58 W HN 0.600 nan 8.180 nan 0.000 0.568 59 S N 1.380 117.218 115.700 0.230 0.000 2.473 59 S HA 0.471 4.941 4.470 -0.000 0.000 0.307 59 S C -1.644 173.072 174.600 0.193 0.000 1.094 59 S CA -0.376 57.871 58.200 0.079 0.000 1.070 59 S CB 1.215 64.447 63.200 0.055 0.000 1.019 59 S HN 0.548 nan 8.310 nan 0.000 0.480 60 D N 3.073 123.535 120.400 0.103 0.000 2.389 60 D HA 0.349 4.989 4.640 -0.000 0.000 0.256 60 D C 0.982 177.313 176.300 0.051 0.000 1.239 60 D CA -0.545 53.535 54.000 0.133 0.000 0.925 60 D CB 0.813 41.767 40.800 0.258 0.000 1.145 60 D HN 0.526 nan 8.370 nan 0.000 0.542 61 R N 0.956 121.469 120.500 0.022 0.000 2.189 61 R HA -0.063 4.277 4.340 -0.000 0.000 0.223 61 R C 1.745 178.053 176.300 0.013 0.000 1.092 61 R CA 1.220 57.320 56.100 0.001 0.000 0.989 61 R CB -0.887 29.407 30.300 -0.011 0.000 0.876 61 R HN 0.511 nan 8.270 nan 0.000 0.457 62 T N -1.152 113.415 114.554 0.021 0.000 3.025 62 T HA -0.017 4.333 4.350 -0.000 0.000 0.270 62 T C 1.873 176.606 174.700 0.054 0.000 1.126 62 T CA 0.767 62.884 62.100 0.028 0.000 1.105 62 T CB -0.184 68.694 68.868 0.017 0.000 0.884 62 T HN 0.164 nan 8.240 nan 0.000 0.522 63 L N 0.361 121.631 121.223 0.078 0.000 2.477 63 L HA 0.414 4.754 4.340 -0.000 0.000 0.220 63 L C 1.801 178.801 176.870 0.217 0.000 1.106 63 L CA -0.227 54.695 54.840 0.137 0.000 0.851 63 L CB -0.594 41.552 42.059 0.144 0.000 0.994 63 L HN 0.297 nan 8.230 nan 0.000 0.462 64 A N 0.789 123.667 122.820 0.096 0.000 2.498 64 A HA 0.201 4.521 4.320 -0.000 0.000 0.239 64 A C -0.779 176.896 177.584 0.151 0.000 1.068 64 A CA 0.073 52.114 52.037 0.006 0.000 0.766 64 A CB -0.223 18.739 19.000 -0.063 0.000 1.003 64 A HN 0.415 nan 8.150 nan 0.000 0.497 65 W N 1.564 122.838 121.300 -0.044 0.000 3.083 65 W HA 0.557 5.217 4.660 -0.000 0.000 0.333 65 W C -0.670 175.883 176.519 0.057 0.000 1.217 65 W CA -1.214 56.105 57.345 -0.043 0.000 1.170 65 W CB 0.898 30.248 29.460 -0.184 0.000 1.437 65 W HN 0.536 nan 8.180 nan 0.000 0.557 66 N N 1.590 120.487 118.700 0.327 0.000 2.416 66 N HA 0.081 4.821 4.740 -0.000 0.000 0.265 66 N C 0.117 175.843 175.510 0.359 0.000 1.195 66 N CA 0.595 53.790 53.050 0.243 0.000 0.943 66 N CB 0.943 39.598 38.487 0.280 0.000 1.115 66 N HN 0.561 nan 8.380 nan 0.000 0.481 67 S N 0.902 116.648 115.700 0.077 0.000 2.526 67 S HA 0.063 4.533 4.470 -0.000 0.000 0.245 67 S C 1.275 175.870 174.600 -0.009 0.000 1.103 67 S CA -0.323 57.964 58.200 0.145 0.000 1.095 67 S CB -0.394 62.835 63.200 0.049 0.000 0.826 67 S HN 0.461 nan 8.310 nan 0.000 0.468 68 S N 1.065 116.676 115.700 -0.148 0.000 2.428 68 S HA -0.034 4.436 4.470 -0.000 0.000 0.230 68 S C 0.673 174.856 174.600 -0.697 0.000 1.014 68 S CA 0.279 58.209 58.200 -0.451 0.000 0.957 68 S CB -0.619 62.209 63.200 -0.621 0.000 0.784 68 S HN 0.790 nan 8.310 nan 0.000 0.499 69 H N 0.551 119.654 119.070 0.055 0.000 2.716 69 H HA 0.637 5.193 4.556 -0.000 0.000 0.230 69 H C -0.816 174.555 175.328 0.072 0.000 1.401 69 H CA -0.382 55.688 56.048 0.037 0.000 1.168 69 H CB 0.129 29.885 29.762 -0.010 0.000 1.935 69 H HN 0.199 nan 8.280 nan 0.000 0.538 70 S N 1.085 116.894 115.700 0.182 0.000 2.596 70 S HA 0.395 4.865 4.470 -0.000 0.000 0.270 70 S C -2.736 172.016 174.600 0.253 0.000 1.155 70 S CA -1.126 57.227 58.200 0.254 0.000 0.827 70 S CB 2.485 65.953 63.200 0.447 0.000 1.130 70 S HN 0.064 nan 8.310 nan 0.000 0.467 71 P HA 0.092 nan 4.420 nan 0.000 0.265 71 P C -0.068 177.472 177.300 0.400 0.000 1.187 71 P CA 0.227 63.467 63.100 0.233 0.000 0.766 71 P CB 0.291 32.093 31.700 0.168 0.000 0.820 72 D N 1.559 122.124 120.400 0.274 0.000 2.369 72 D HA 0.004 4.644 4.640 -0.000 0.000 0.211 72 D C -0.065 176.375 176.300 0.234 0.000 1.077 72 D CA 0.392 54.522 54.000 0.216 0.000 0.842 72 D CB 0.450 41.263 40.800 0.022 0.000 0.947 72 D HN 0.397 nan 8.370 nan 0.000 0.509 73 Q N 0.023 120.024 119.800 0.334 0.000 2.340 73 Q HA 0.500 4.840 4.340 -0.000 0.000 0.276 73 Q C -1.258 174.886 176.000 0.241 0.000 1.048 73 Q CA -0.974 54.996 55.803 0.279 0.000 0.832 73 Q CB 3.307 32.115 28.738 0.118 0.000 1.373 73 Q HN 0.098 nan 8.270 nan 0.000 0.409 74 V N -1.736 118.303 119.914 0.208 0.000 3.078 74 V HA 0.734 4.854 4.120 -0.000 0.000 0.311 74 V C -0.571 175.551 176.094 0.046 0.000 1.138 74 V CA -0.828 61.513 62.300 0.069 0.000 1.007 74 V CB 2.159 33.958 31.823 -0.041 0.000 1.045 74 V HN 0.663 nan 8.190 nan 0.000 0.432 75 S N 1.194 116.901 115.700 0.013 0.000 2.480 75 S HA 0.787 5.257 4.470 -0.000 0.000 0.286 75 S C -0.413 174.182 174.600 -0.008 0.000 1.180 75 S CA -0.491 57.712 58.200 0.005 0.000 1.075 75 S CB 1.305 64.504 63.200 -0.001 0.000 0.996 75 S HN 0.819 nan 8.310 nan 0.000 0.487 76 V N 5.025 124.936 119.914 -0.006 0.000 2.577 76 V HA 0.388 4.508 4.120 -0.000 0.000 0.303 76 V C -2.536 173.542 176.094 -0.027 0.000 1.042 76 V CA -2.392 59.898 62.300 -0.017 0.000 0.872 76 V CB 1.677 33.494 31.823 -0.009 0.000 0.998 76 V HN 0.592 nan 8.190 nan 0.000 0.423 77 P HA 0.107 nan 4.420 nan 0.000 0.262 77 P C 1.170 178.426 177.300 -0.073 0.000 1.182 77 P CA 0.136 63.209 63.100 -0.045 0.000 0.761 77 P CB 0.385 32.064 31.700 -0.035 0.000 0.795 78 I N 1.174 121.661 120.570 -0.137 0.000 2.700 78 I HA -0.202 3.968 4.170 -0.000 0.000 0.261 78 I C 1.605 177.649 176.117 -0.122 0.000 1.219 78 I CA 1.602 62.781 61.300 -0.202 0.000 1.463 78 I CB -0.789 36.941 38.000 -0.451 0.000 1.092 78 I HN 0.219 nan 8.210 nan 0.000 0.452 79 S N 0.298 115.947 115.700 -0.085 0.000 2.447 79 S HA -0.056 4.414 4.470 -0.000 0.000 0.233 79 S C 1.782 176.364 174.600 -0.030 0.000 1.006 79 S CA 1.141 59.309 58.200 -0.054 0.000 0.957 79 S CB -0.594 62.580 63.200 -0.043 0.000 0.773 79 S HN 0.525 nan 8.310 nan 0.000 0.507 80 S N 0.836 116.521 115.700 -0.026 0.000 2.575 80 S HA 0.444 4.914 4.470 -0.000 0.000 0.215 80 S C 0.213 174.829 174.600 0.027 0.000 0.966 80 S CA -0.219 57.977 58.200 -0.007 0.000 0.911 80 S CB -0.213 62.976 63.200 -0.019 0.000 0.780 80 S HN 0.435 nan 8.310 nan 0.000 0.514 81 L N -0.017 121.231 121.223 0.042 0.000 2.341 81 L HA 0.523 4.863 4.340 -0.000 0.000 0.267 81 L C -0.650 176.320 176.870 0.168 0.000 1.009 81 L CA -1.014 53.905 54.840 0.132 0.000 0.819 81 L CB 1.372 43.524 42.059 0.155 0.000 1.323 81 L HN 0.323 nan 8.230 nan 0.000 0.425 82 W N 2.817 124.161 121.300 0.072 0.000 2.216 82 W HA 0.472 5.132 4.660 -0.000 0.000 0.326 82 W C -1.077 175.445 176.519 0.006 0.000 1.319 82 W CA 0.069 57.425 57.345 0.017 0.000 1.213 82 W CB 0.755 30.216 29.460 0.002 0.000 1.171 82 W HN 0.082 nan 8.180 nan 0.000 0.557 83 V N 8.335 127.656 119.914 -0.987 0.000 2.709 83 V HA 0.355 4.475 4.120 -0.000 0.000 0.308 83 V C -1.833 173.098 176.094 -1.937 0.000 1.062 83 V CA -2.150 59.407 62.300 -1.238 0.000 0.901 83 V CB 1.983 33.457 31.823 -0.581 0.000 1.003 83 V HN 0.471 nan 8.190 nan 0.000 0.425 84 P HA 0.107 nan 4.420 nan 0.000 0.266 84 P C -0.449 176.530 177.300 -0.535 0.000 1.195 84 P CA -0.055 62.343 63.100 -1.171 0.000 0.768 84 P CB 0.374 31.674 31.700 -0.666 0.000 0.838 85 D N 3.477 123.743 120.400 -0.224 0.000 2.934 85 D HA 0.035 4.675 4.640 -0.000 0.000 0.237 85 D C 0.025 176.364 176.300 0.066 0.000 1.158 85 D CA -0.028 53.949 54.000 -0.038 0.000 0.971 85 D CB -0.692 40.175 40.800 0.113 0.000 1.123 85 D HN 0.269 nan 8.370 nan 0.000 0.467 86 L N 0.395 121.631 121.223 0.022 0.000 2.426 86 L HA 0.465 4.804 4.340 -0.000 0.000 0.271 86 L C 0.624 177.560 176.870 0.110 0.000 1.169 86 L CA -0.399 54.508 54.840 0.111 0.000 0.836 86 L CB 0.903 43.020 42.059 0.096 0.000 1.112 86 L HN 0.265 nan 8.230 nan 0.000 0.465 87 A N 2.334 125.264 122.820 0.183 0.000 2.475 87 A HA 0.816 5.136 4.320 -0.000 0.000 0.301 87 A C -0.730 176.992 177.584 0.229 0.000 1.059 87 A CA -0.572 51.520 52.037 0.093 0.000 0.710 87 A CB 1.672 20.592 19.000 -0.133 0.000 1.288 87 A HN 0.727 nan 8.150 nan 0.000 0.408 88 A N 0.718 123.662 122.820 0.207 0.000 2.269 88 A HA 0.557 4.876 4.320 -0.000 0.000 0.302 88 A C 0.036 177.817 177.584 0.328 0.000 1.266 88 A CA -0.352 51.891 52.037 0.342 0.000 0.894 88 A CB -0.317 18.984 19.000 0.503 0.000 1.147 88 A HN 0.818 nan 8.150 nan 0.000 0.537 89 Y N 2.010 122.434 120.300 0.207 0.000 2.333 89 Y HA -0.162 4.388 4.550 -0.000 0.000 0.290 89 Y C 1.986 177.993 175.900 0.177 0.000 1.144 89 Y CA 2.011 60.242 58.100 0.219 0.000 1.228 89 Y CB -0.016 38.575 38.460 0.218 0.000 0.985 89 Y HN 0.822 nan 8.280 nan 0.000 0.542 90 N N -0.086 118.831 118.700 0.361 0.000 2.238 90 N HA 0.226 4.966 4.740 -0.000 0.000 0.222 90 N C 0.031 175.734 175.510 0.322 0.000 1.133 90 N CA 0.311 53.536 53.050 0.291 0.000 0.854 90 N CB -0.210 38.426 38.487 0.248 0.000 1.041 90 N HN 0.044 nan 8.380 nan 0.000 0.510 91 A N 1.209 124.190 122.820 0.270 0.000 2.425 91 A HA 0.408 4.727 4.320 -0.000 0.000 0.249 91 A C 1.144 178.689 177.584 -0.065 0.000 1.084 91 A CA -0.526 51.507 52.037 -0.007 0.000 0.781 91 A CB -0.081 18.866 19.000 -0.089 0.000 1.019 91 A HN 0.502 nan 8.150 nan 0.000 0.490 92 I N -0.039 120.449 120.570 -0.138 0.000 4.081 92 I HA 0.283 4.453 4.170 -0.000 0.000 0.333 92 I C 0.374 176.420 176.117 -0.118 0.000 1.413 92 I CA 0.207 61.454 61.300 -0.088 0.000 1.110 92 I CB -0.077 37.899 38.000 -0.039 0.000 1.082 92 I HN 0.453 nan 8.210 nan 0.000 0.402 93 S N 1.035 116.630 115.700 -0.175 0.000 2.627 93 S HA 0.522 4.992 4.470 -0.000 0.000 0.283 93 S C -0.583 173.920 174.600 -0.163 0.000 1.127 93 S CA -0.899 57.211 58.200 -0.150 0.000 0.863 93 S CB 1.936 65.050 63.200 -0.143 0.000 1.121 93 S HN 0.355 nan 8.310 nan 0.000 0.479 94 K N 0.542 120.864 120.400 -0.130 0.000 2.218 94 K HA 0.428 4.748 4.320 -0.000 0.000 0.276 94 K C -2.619 173.915 176.600 -0.110 0.000 1.022 94 K CA -1.475 54.737 56.287 -0.124 0.000 0.946 94 K CB -0.152 32.282 32.500 -0.110 0.000 1.000 94 K HN 0.373 nan 8.250 nan 0.000 0.468 95 P HA -0.068 nan 4.420 nan 0.000 0.263 95 P C -0.999 176.254 177.300 -0.077 0.000 1.195 95 P CA 0.365 63.426 63.100 -0.066 0.000 0.762 95 P CB 0.510 32.200 31.700 -0.017 0.000 0.799 96 E N 3.000 123.143 120.200 -0.094 0.000 2.046 96 E HA 0.237 4.587 4.350 -0.000 0.000 0.279 96 E C -0.690 175.854 176.600 -0.094 0.000 0.989 96 E CA -0.761 55.590 56.400 -0.082 0.000 0.798 96 E CB 0.591 30.245 29.700 -0.076 0.000 1.086 96 E HN 0.155 nan 8.360 nan 0.000 0.399 97 V N 7.269 127.142 119.914 -0.068 0.000 2.405 97 V HA 0.021 4.141 4.120 -0.000 0.000 0.264 97 V C 1.178 177.238 176.094 -0.056 0.000 1.048 97 V CA 0.111 62.373 62.300 -0.064 0.000 0.966 97 V CB 0.717 32.529 31.823 -0.018 0.000 1.015 97 V HN 0.795 nan 8.190 nan 0.000 0.477 98 L N 3.891 125.073 121.223 -0.068 0.000 2.567 98 L HA 0.138 4.478 4.340 -0.000 0.000 0.225 98 L C 1.104 177.947 176.870 -0.046 0.000 1.119 98 L CA 0.315 55.127 54.840 -0.048 0.000 0.871 98 L CB -0.200 41.837 42.059 -0.037 0.000 1.036 98 L HN 0.812 nan 8.230 nan 0.000 0.459 99 T N -3.395 111.123 114.554 -0.060 0.000 2.940 99 T HA 0.540 4.890 4.350 -0.000 0.000 0.288 99 T C -2.609 172.071 174.700 -0.034 0.000 1.045 99 T CA -2.099 59.960 62.100 -0.068 0.000 1.018 99 T CB 1.199 69.990 68.868 -0.129 0.000 1.151 99 T HN -0.275 nan 8.240 nan 0.000 0.529 100 P HA 0.144 nan 4.420 nan 0.000 0.262 100 P C -0.481 176.846 177.300 0.044 0.000 1.182 100 P CA -0.029 63.069 63.100 -0.004 0.000 0.761 100 P CB 0.124 31.813 31.700 -0.017 0.000 0.795 101 Q N 2.448 122.284 119.800 0.060 0.000 3.026 101 Q HA 0.244 4.584 4.340 -0.000 0.000 0.258 101 Q C -0.461 175.581 176.000 0.070 0.000 1.388 101 Q CA 0.024 55.901 55.803 0.123 0.000 1.000 101 Q CB -0.316 28.462 28.738 0.067 0.000 1.634 101 Q HN 0.416 nan 8.270 nan 0.000 0.571 102 L N 0.353 121.653 121.223 0.130 0.000 2.362 102 L HA 0.812 5.152 4.340 -0.000 0.000 0.271 102 L C -0.383 176.570 176.870 0.138 0.000 1.002 102 L CA -1.025 53.852 54.840 0.062 0.000 0.818 102 L CB 1.781 43.858 42.059 0.030 0.000 1.298 102 L HN 0.256 nan 8.230 nan 0.000 0.420 103 A N 2.094 124.946 122.820 0.054 0.000 2.330 103 A HA 0.840 5.160 4.320 -0.000 0.000 0.329 103 A C -0.794 176.811 177.584 0.034 0.000 1.135 103 A CA -0.609 51.485 52.037 0.096 0.000 0.817 103 A CB 1.533 20.544 19.000 0.018 0.000 1.269 103 A HN 0.677 nan 8.150 nan 0.000 0.469 104 R N 0.552 121.060 120.500 0.014 0.000 2.255 104 R HA 0.569 4.909 4.340 -0.000 0.000 0.326 104 R C -1.540 174.744 176.300 -0.027 0.000 0.986 104 R CA -0.078 56.021 56.100 -0.002 0.000 0.847 104 R CB 0.978 31.271 30.300 -0.011 0.000 1.111 104 R HN 0.439 nan 8.270 nan 0.000 0.452 105 V N 5.557 125.489 119.914 0.030 0.000 2.448 105 V HA 0.441 4.561 4.120 -0.000 0.000 0.295 105 V C -0.270 175.899 176.094 0.124 0.000 1.025 105 V CA -0.844 61.488 62.300 0.053 0.000 0.859 105 V CB 1.823 33.728 31.823 0.138 0.000 0.988 105 V HN 0.519 nan 8.190 nan 0.000 0.431 106 V N 3.656 123.553 119.914 -0.030 0.000 2.837 106 V HA 0.252 4.372 4.120 -0.000 0.000 0.310 106 V C 1.458 177.256 176.094 -0.493 0.000 1.059 106 V CA 0.313 62.525 62.300 -0.148 0.000 1.004 106 V CB 1.844 33.576 31.823 -0.151 0.000 1.045 106 V HN 1.046 nan 8.190 nan 0.000 0.465 107 S N 1.045 116.207 115.700 -0.896 0.000 2.469 107 S HA -0.160 4.310 4.470 -0.000 0.000 0.238 107 S C 1.085 175.157 174.600 -0.881 0.000 0.998 107 S CA 1.183 58.340 58.200 -1.738 0.000 0.957 107 S CB -0.480 61.738 63.200 -1.638 0.000 0.764 107 S HN 0.964 nan 8.310 nan 0.000 0.514 108 D N 0.198 120.307 120.400 -0.486 0.000 2.340 108 D HA 0.265 4.905 4.640 -0.000 0.000 0.220 108 D C 1.370 177.550 176.300 -0.201 0.000 1.039 108 D CA 0.543 54.372 54.000 -0.286 0.000 0.866 108 D CB -0.610 40.072 40.800 -0.197 0.000 0.913 108 D HN 0.576 nan 8.370 nan 0.000 0.523 109 G N -0.243 108.430 108.800 -0.212 0.000 2.176 109 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.232 109 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.232 109 G C -0.136 174.688 174.900 -0.126 0.000 0.986 109 G CA -0.264 44.771 45.100 -0.108 0.000 0.643 109 G HN 0.300 nan 8.290 nan 0.000 0.522 110 E N 0.326 120.430 120.200 -0.160 0.000 2.316 110 E HA 0.495 4.845 4.350 -0.000 0.000 0.275 110 E C 0.298 176.739 176.600 -0.265 0.000 1.029 110 E CA -0.132 56.153 56.400 -0.192 0.000 0.871 110 E CB 1.918 31.531 29.700 -0.145 0.000 1.022 110 E HN 0.276 nan 8.360 nan 0.000 0.418 111 V N 3.753 123.377 119.914 -0.483 0.000 2.628 111 V HA 0.366 4.486 4.120 -0.000 0.000 0.306 111 V C -0.440 175.308 176.094 -0.576 0.000 1.045 111 V CA -1.011 60.909 62.300 -0.634 0.000 0.905 111 V CB 1.818 32.907 31.823 -1.223 0.000 0.997 111 V HN 0.436 nan 8.190 nan 0.000 0.436 112 L N 4.872 125.906 121.223 -0.315 0.000 2.343 112 L HA 0.622 4.962 4.340 -0.000 0.000 0.278 112 L C -1.512 175.367 176.870 0.015 0.000 0.996 112 L CA -0.341 54.417 54.840 -0.138 0.000 0.831 112 L CB 1.333 43.352 42.059 -0.068 0.000 1.232 112 L HN 0.655 nan 8.230 nan 0.000 0.413 113 Y N 6.027 126.312 120.300 -0.025 0.000 2.328 113 Y HA 0.657 5.207 4.550 -0.000 0.000 0.336 113 Y C -0.858 175.088 175.900 0.077 0.000 0.960 113 Y CA -1.303 56.842 58.100 0.074 0.000 1.134 113 Y CB 1.833 40.444 38.460 0.253 0.000 1.166 113 Y HN 0.743 nan 8.280 nan 0.000 0.464 114 M N 10.369 129.741 119.600 -0.379 0.000 2.353 114 M HA 0.387 4.867 4.480 -0.000 0.000 0.218 114 M C -2.933 173.085 176.300 -0.470 0.000 1.044 114 M CA -1.664 53.427 55.300 -0.348 0.000 0.615 114 M CB 0.763 33.247 32.600 -0.194 0.000 1.531 114 M HN 0.346 nan 8.290 nan 0.000 0.378 115 P HA 0.153 nan 4.420 nan 0.000 0.275 115 P C -0.674 176.482 177.300 -0.240 0.000 1.228 115 P CA -0.089 62.753 63.100 -0.431 0.000 0.786 115 P CB 1.449 32.883 31.700 -0.443 0.000 0.927 116 S N 2.251 117.841 115.700 -0.184 0.000 2.489 116 S HA 0.428 4.898 4.470 -0.000 0.000 0.277 116 S C -0.136 174.365 174.600 -0.164 0.000 1.230 116 S CA -0.619 57.572 58.200 -0.015 0.000 1.053 116 S CB -0.686 62.553 63.200 0.065 0.000 0.955 116 S HN 0.251 nan 8.310 nan 0.000 0.488 117 I N 4.821 125.160 120.570 -0.386 0.000 2.465 117 I HA 0.455 4.625 4.170 -0.000 0.000 0.291 117 I C 0.163 175.926 176.117 -0.590 0.000 1.014 117 I CA -0.730 60.243 61.300 -0.545 0.000 1.093 117 I CB 1.917 39.477 38.000 -0.733 0.000 1.267 117 I HN 0.507 nan 8.210 nan 0.000 0.431 118 R N 5.871 126.196 120.500 -0.292 0.000 2.294 118 R HA 0.557 4.897 4.340 -0.000 0.000 0.319 118 R C -1.058 175.170 176.300 -0.120 0.000 0.984 118 R CA -0.284 55.719 56.100 -0.162 0.000 0.861 118 R CB 1.457 31.708 30.300 -0.081 0.000 1.104 118 R HN 0.717 nan 8.270 nan 0.000 0.451 119 Q N 2.971 122.748 119.800 -0.038 0.000 2.472 119 Q HA 0.336 4.676 4.340 -0.000 0.000 0.281 119 Q C -1.528 174.311 176.000 -0.268 0.000 0.997 119 Q CA -0.828 54.874 55.803 -0.169 0.000 0.828 119 Q CB 2.066 30.707 28.738 -0.162 0.000 1.443 119 Q HN 0.566 nan 8.270 nan 0.000 0.390 120 R N 1.422 121.658 120.500 -0.441 0.000 2.589 120 R HA 0.655 4.995 4.340 -0.000 0.000 0.293 120 R C -1.275 174.707 176.300 -0.529 0.000 0.963 120 R CA -0.313 55.610 56.100 -0.295 0.000 0.905 120 R CB 1.197 31.415 30.300 -0.137 0.000 1.144 120 R HN 0.367 nan 8.270 nan 0.000 0.459 121 F N -0.494 119.489 119.950 0.055 0.000 2.588 121 F HA 0.290 4.817 4.527 -0.000 0.000 0.310 121 F C 0.254 176.079 175.800 0.042 0.000 1.082 121 F CA -0.813 57.219 58.000 0.052 0.000 0.929 121 F CB 2.277 41.308 39.000 0.053 0.000 1.254 121 F HN 0.289 nan 8.300 nan 0.000 0.455 122 S N 2.431 118.268 115.700 0.230 0.000 2.452 122 S HA 0.761 5.231 4.470 -0.000 0.000 0.284 122 S C -0.574 174.116 174.600 0.151 0.000 1.171 122 S CA -0.238 58.053 58.200 0.152 0.000 1.064 122 S CB -0.287 62.981 63.200 0.114 0.000 0.967 122 S HN 0.898 nan 8.310 nan 0.000 0.484 123 c N 2.410 121.080 118.600 0.117 0.000 3.284 123 c HA 0.577 5.147 4.570 -0.000 0.000 0.348 123 c C -0.868 173.263 174.090 0.069 0.000 1.448 123 c CA -1.011 55.369 56.329 0.086 0.000 1.223 123 c CB 0.424 42.978 42.510 0.073 0.000 1.588 123 c HN 0.646 nan 8.230 nan 0.000 0.451 124 D N 0.724 121.153 120.400 0.048 0.000 2.344 124 D HA 0.372 5.012 4.640 -0.000 0.000 0.253 124 D C 0.785 177.102 176.300 0.029 0.000 1.255 124 D CA 0.179 54.197 54.000 0.029 0.000 0.894 124 D CB 1.041 41.846 40.800 0.008 0.000 1.067 124 D HN 0.455 nan 8.370 nan 0.000 0.492 125 V N 2.690 122.622 119.914 0.030 0.000 3.647 125 V HA -0.017 4.103 4.120 -0.000 0.000 0.279 125 V C 1.015 177.082 176.094 -0.045 0.000 1.314 125 V CA 0.228 62.538 62.300 0.016 0.000 1.125 125 V CB -0.571 31.294 31.823 0.068 0.000 0.907 125 V HN 0.611 nan 8.190 nan 0.000 0.434 126 S N 1.123 116.801 115.700 -0.036 0.000 2.560 126 S HA 0.399 4.869 4.470 -0.000 0.000 0.284 126 S C 1.351 175.900 174.600 -0.085 0.000 1.327 126 S CA 0.485 58.658 58.200 -0.044 0.000 1.055 126 S CB 0.821 64.004 63.200 -0.027 0.000 0.868 126 S HN 1.279 nan 8.310 nan 0.000 0.506 127 G N 1.122 109.876 108.800 -0.078 0.000 2.179 127 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.260 127 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.260 127 G C 0.640 175.452 174.900 -0.147 0.000 0.977 127 G CA 0.189 45.230 45.100 -0.098 0.000 0.641 127 G HN 1.435 nan 8.290 nan 0.000 0.533 128 V N 0.281 120.087 119.914 -0.179 0.000 2.660 128 V HA -0.106 4.014 4.120 -0.000 0.000 0.257 128 V C 1.952 177.991 176.094 -0.092 0.000 1.088 128 V CA 2.972 65.126 62.300 -0.244 0.000 1.106 128 V CB -0.105 31.602 31.823 -0.194 0.000 0.686 128 V HN 0.523 nan 8.190 nan 0.000 0.481 129 D N -0.589 119.782 120.400 -0.048 0.000 2.379 129 D HA 0.090 4.730 4.640 -0.000 0.000 0.208 129 D C 1.067 177.348 176.300 -0.032 0.000 1.065 129 D CA 0.780 54.769 54.000 -0.019 0.000 0.848 129 D CB 0.429 41.228 40.800 -0.002 0.000 0.949 129 D HN 0.675 nan 8.370 nan 0.000 0.509 130 T N -1.873 112.651 114.554 -0.050 0.000 2.824 130 T HA 0.178 4.528 4.350 -0.000 0.000 0.277 130 T C 1.199 175.868 174.700 -0.051 0.000 0.975 130 T CA -0.535 61.538 62.100 -0.046 0.000 0.966 130 T CB 2.353 71.192 68.868 -0.048 0.000 1.054 130 T HN -0.159 nan 8.240 nan 0.000 0.533 131 E N -0.038 120.136 120.200 -0.042 0.000 2.152 131 E HA -0.104 4.246 4.350 -0.000 0.000 0.192 131 E C 2.068 178.637 176.600 -0.051 0.000 0.983 131 E CA 1.097 57.473 56.400 -0.040 0.000 0.818 131 E CB -0.203 29.479 29.700 -0.030 0.000 0.758 131 E HN 0.783 nan 8.360 nan 0.000 0.467 132 S N -0.354 115.312 115.700 -0.057 0.000 2.481 132 S HA 0.153 4.623 4.470 -0.000 0.000 0.231 132 S C 1.146 175.689 174.600 -0.096 0.000 0.996 132 S CA 0.239 58.400 58.200 -0.065 0.000 0.942 132 S CB -0.257 62.909 63.200 -0.056 0.000 0.768 132 S HN 0.518 nan 8.310 nan 0.000 0.520 133 G N 1.035 109.763 108.800 -0.121 0.000 2.796 133 G HA2 0.211 4.170 3.960 -0.000 0.000 0.226 133 G HA3 0.211 4.170 3.960 -0.000 0.000 0.226 133 G C -0.159 174.587 174.900 -0.255 0.000 1.381 133 G CA -0.582 44.395 45.100 -0.205 0.000 0.867 133 G HN 1.304 nan 8.290 nan 0.000 0.552 134 A N -0.869 121.677 122.820 -0.457 0.000 2.279 134 A HA 0.865 5.185 4.320 -0.000 0.000 0.303 134 A C 0.452 177.865 177.584 -0.286 0.000 1.108 134 A CA 0.650 52.443 52.037 -0.407 0.000 0.830 134 A CB 1.160 19.814 19.000 -0.578 0.000 1.106 134 A HN 1.587 nan 8.150 nan 0.000 0.493 135 T N 1.246 115.725 114.554 -0.125 0.000 2.864 135 T HA 0.335 4.685 4.350 -0.000 0.000 0.310 135 T C -0.658 174.049 174.700 0.012 0.000 1.040 135 T CA -0.189 61.888 62.100 -0.039 0.000 0.977 135 T CB 0.367 69.207 68.868 -0.047 0.000 0.976 135 T HN 0.765 nan 8.240 nan 0.000 0.459 136 c N 5.192 123.838 118.600 0.077 0.000 2.325 136 c HA 0.585 5.155 4.570 -0.000 0.000 0.347 136 c C 0.529 174.583 174.090 -0.060 0.000 1.263 136 c CA -0.735 55.615 56.329 0.035 0.000 1.806 136 c CB -0.644 41.901 42.510 0.059 0.000 2.405 136 c HN 0.873 nan 8.230 nan 0.000 0.537 137 R N 5.183 125.653 120.500 -0.051 0.000 2.255 137 R HA 0.650 4.990 4.340 -0.000 0.000 0.326 137 R C -0.964 175.269 176.300 -0.112 0.000 0.986 137 R CA -0.350 55.708 56.100 -0.071 0.000 0.847 137 R CB 0.725 31.005 30.300 -0.033 0.000 1.111 137 R HN 0.787 nan 8.270 nan 0.000 0.452 138 I N 4.072 124.538 120.570 -0.173 0.000 2.362 138 I HA 0.252 4.422 4.170 -0.000 0.000 0.289 138 I C -0.214 175.834 176.117 -0.115 0.000 0.994 138 I CA -0.556 60.590 61.300 -0.258 0.000 1.158 138 I CB 1.747 39.405 38.000 -0.569 0.000 1.315 138 I HN 0.364 nan 8.210 nan 0.000 0.451 139 K N 7.958 128.350 120.400 -0.014 0.000 2.240 139 K HA 0.665 4.985 4.320 -0.000 0.000 0.271 139 K C -1.329 175.351 176.600 0.132 0.000 1.018 139 K CA -0.373 55.926 56.287 0.020 0.000 0.874 139 K CB 1.062 33.556 32.500 -0.010 0.000 1.098 139 K HN 0.582 nan 8.250 nan 0.000 0.458 140 I N 3.271 123.904 120.570 0.104 0.000 2.533 140 I HA 0.526 4.696 4.170 -0.000 0.000 0.290 140 I C -0.026 176.222 176.117 0.218 0.000 1.056 140 I CA -0.772 60.650 61.300 0.203 0.000 1.057 140 I CB 2.292 40.363 38.000 0.118 0.000 1.240 140 I HN 0.872 nan 8.210 nan 0.000 0.423 141 G N 2.549 111.571 108.800 0.370 0.000 2.608 141 G HA2 0.348 4.308 3.960 -0.000 0.000 0.291 141 G HA3 0.348 4.308 3.960 -0.000 0.000 0.291 141 G C -1.410 173.728 174.900 0.397 0.000 1.425 141 G CA -0.537 44.770 45.100 0.346 0.000 0.787 141 G HN 0.449 nan 8.290 nan 0.000 0.484 142 S N -0.302 115.604 115.700 0.344 0.000 2.537 142 S HA 0.044 4.514 4.470 -0.000 0.000 0.286 142 S C 1.048 175.871 174.600 0.371 0.000 1.299 142 S CA -0.137 58.270 58.200 0.344 0.000 1.067 142 S CB 0.139 63.556 63.200 0.363 0.000 0.864 142 S HN 0.556 nan 8.310 nan 0.000 0.494 143 W N 3.828 125.177 121.300 0.081 0.000 2.418 143 W HA -0.092 4.567 4.660 -0.000 0.000 0.292 143 W C 1.651 178.118 176.519 -0.086 0.000 1.213 143 W CA 1.568 58.868 57.345 -0.075 0.000 1.283 143 W CB -0.197 29.185 29.460 -0.130 0.000 1.119 143 W HN 0.911 nan 8.180 nan 0.000 0.542 144 T N -4.172 110.417 114.554 0.059 0.000 3.016 144 T HA 0.158 4.508 4.350 -0.000 0.000 0.271 144 T C -0.548 174.149 174.700 -0.006 0.000 0.968 144 T CA -0.177 61.888 62.100 -0.057 0.000 0.891 144 T CB -0.261 68.545 68.868 -0.104 0.000 1.149 144 T HN -0.064 nan 8.240 nan 0.000 0.524 145 H N 2.534 121.770 119.070 0.276 0.000 2.504 145 H HA 0.526 5.082 4.556 -0.000 0.000 0.322 145 H C 0.343 175.736 175.328 0.108 0.000 1.055 145 H CA -0.782 55.338 56.048 0.121 0.000 1.231 145 H CB 0.708 30.522 29.762 0.086 0.000 1.417 145 H HN 0.549 nan 8.280 nan 0.000 0.472 146 H N -0.477 118.568 119.070 -0.041 0.000 2.408 146 H HA 0.119 4.675 4.556 -0.000 0.000 0.352 146 H C 1.394 176.631 175.328 -0.153 0.000 1.607 146 H CA -0.240 55.512 56.048 -0.494 0.000 1.445 146 H CB 0.433 29.741 29.762 -0.756 0.000 1.664 146 H HN 0.520 nan 8.280 nan 0.000 0.605 147 S N -0.804 114.936 115.700 0.067 0.000 2.442 147 S HA -0.133 4.336 4.470 -0.000 0.000 0.236 147 S C 1.542 176.199 174.600 0.095 0.000 1.007 147 S CA 0.822 59.064 58.200 0.070 0.000 0.965 147 S CB -0.341 62.877 63.200 0.029 0.000 0.773 147 S HN 0.659 nan 8.310 nan 0.000 0.504 148 R N 0.533 121.160 120.500 0.212 0.000 2.310 148 R HA 0.260 4.600 4.340 -0.000 0.000 0.202 148 R C 1.612 177.911 176.300 -0.002 0.000 0.933 148 R CA 0.700 56.871 56.100 0.118 0.000 1.054 148 R CB 0.046 30.467 30.300 0.201 0.000 0.985 148 R HN 0.615 nan 8.270 nan 0.000 0.489 149 E N -0.265 119.880 120.200 -0.092 0.000 2.354 149 E HA 0.237 4.587 4.350 -0.000 0.000 0.203 149 E C 0.071 176.621 176.600 -0.084 0.000 0.841 149 E CA 0.308 56.629 56.400 -0.132 0.000 1.046 149 E CB 0.953 30.542 29.700 -0.185 0.000 1.040 149 E HN 0.040 nan 8.360 nan 0.000 0.504 150 I N 1.822 122.389 120.570 -0.003 0.000 2.512 150 I HA 0.163 4.333 4.170 -0.000 0.000 0.287 150 I C -0.680 175.487 176.117 0.083 0.000 1.069 150 I CA -0.681 60.651 61.300 0.054 0.000 1.056 150 I CB 2.070 40.144 38.000 0.123 0.000 1.229 150 I HN -0.012 nan 8.210 nan 0.000 0.429 151 S N 5.979 121.726 115.700 0.078 0.000 2.565 151 S HA 0.821 5.291 4.470 -0.000 0.000 0.290 151 S C -0.466 174.195 174.600 0.102 0.000 1.150 151 S CA -0.644 57.606 58.200 0.084 0.000 1.058 151 S CB 2.027 65.266 63.200 0.064 0.000 1.032 151 S HN 0.434 nan 8.310 nan 0.000 0.510 152 V N -0.730 119.244 119.914 0.101 0.000 2.604 152 V HA 0.752 4.872 4.120 -0.000 0.000 0.305 152 V C -0.982 175.163 176.094 0.084 0.000 1.043 152 V CA -0.646 61.717 62.300 0.105 0.000 0.888 152 V CB 1.635 33.527 31.823 0.115 0.000 0.995 152 V HN 0.958 nan 8.190 nan 0.000 0.429 153 D N 3.003 123.454 120.400 0.085 0.000 2.661 153 D HA 0.500 5.140 4.640 -0.000 0.000 0.228 153 D C -3.078 173.262 176.300 0.067 0.000 1.183 153 D CA -1.255 52.785 54.000 0.068 0.000 0.844 153 D CB 3.359 44.198 40.800 0.066 0.000 1.555 153 D HN 0.393 nan 8.370 nan 0.000 0.453 154 P HA 0.056 nan 4.420 nan 0.000 0.268 154 P C -0.225 177.109 177.300 0.057 0.000 1.204 154 P CA 0.050 63.179 63.100 0.049 0.000 0.768 154 P CB 0.265 31.987 31.700 0.037 0.000 0.842 155 T N 2.383 116.976 114.554 0.064 0.000 2.891 155 T HA -0.011 4.339 4.350 -0.000 0.000 0.296 155 T C 1.682 176.414 174.700 0.054 0.000 1.025 155 T CA 0.933 63.072 62.100 0.067 0.000 1.149 155 T CB -0.056 68.856 68.868 0.074 0.000 1.007 155 T HN 0.554 nan 8.240 nan 0.000 0.528 156 T N 1.547 116.131 114.554 0.050 0.000 2.643 156 T HA -0.130 4.220 4.350 -0.000 0.000 0.264 156 T C 0.988 175.710 174.700 0.038 0.000 1.045 156 T CA 0.797 62.921 62.100 0.040 0.000 1.155 156 T CB -0.555 68.334 68.868 0.035 0.000 0.863 156 T HN 0.838 nan 8.240 nan 0.000 0.420 157 E N 3.197 123.422 120.200 0.042 0.000 3.025 157 E HA -0.195 4.155 4.350 -0.000 0.000 0.248 157 E C -0.192 176.432 176.600 0.039 0.000 0.938 157 E CA -0.131 56.294 56.400 0.042 0.000 0.958 157 E CB -0.374 29.356 29.700 0.051 0.000 0.898 157 E HN 0.454 nan 8.360 nan 0.000 0.537 158 N N 3.564 122.282 118.700 0.030 0.000 2.182 158 N HA -0.113 4.627 4.740 -0.000 0.000 0.283 158 N C -0.892 174.632 175.510 0.024 0.000 1.380 158 N CA 0.375 53.439 53.050 0.023 0.000 0.874 158 N CB 0.302 38.799 38.487 0.016 0.000 1.190 158 N HN 0.368 nan 8.380 nan 0.000 0.494 159 S N 3.061 118.776 115.700 0.025 0.000 2.455 159 S HA 0.073 4.543 4.470 -0.000 0.000 0.278 159 S C -0.652 173.954 174.600 0.011 0.000 1.216 159 S CA -0.612 57.605 58.200 0.029 0.000 1.055 159 S CB 0.574 63.795 63.200 0.036 0.000 0.939 159 S HN 0.481 nan 8.310 nan 0.000 0.494 160 D N 2.172 122.570 120.400 -0.003 0.000 2.210 160 D HA 0.304 4.944 4.640 -0.000 0.000 0.249 160 D C 0.352 176.631 176.300 -0.035 0.000 1.078 160 D CA -0.734 53.246 54.000 -0.032 0.000 0.875 160 D CB 0.702 41.462 40.800 -0.066 0.000 1.175 160 D HN 0.223 nan 8.370 nan 0.000 0.440 161 D N 0.468 120.847 120.400 -0.036 0.000 2.113 161 D HA -0.137 4.503 4.640 -0.000 0.000 0.206 161 D C 1.585 177.862 176.300 -0.037 0.000 0.979 161 D CA 0.808 54.793 54.000 -0.024 0.000 0.862 161 D CB -0.531 40.241 40.800 -0.046 0.000 1.013 161 D HN 0.332 nan 8.370 nan 0.000 0.455 162 S N 0.386 116.046 115.700 -0.066 0.000 2.595 162 S HA -0.103 4.367 4.470 -0.000 0.000 0.235 162 S C 1.476 176.043 174.600 -0.055 0.000 0.974 162 S CA 0.204 58.382 58.200 -0.037 0.000 0.942 162 S CB -0.214 62.967 63.200 -0.031 0.000 0.766 162 S HN 0.100 nan 8.310 nan 0.000 0.536 163 E N 0.369 120.455 120.200 -0.190 0.000 2.119 163 E HA -0.224 4.126 4.350 -0.000 0.000 0.221 163 E C 0.604 176.864 176.600 -0.567 0.000 1.062 163 E CA 1.917 58.024 56.400 -0.488 0.000 0.894 163 E CB -0.239 28.963 29.700 -0.829 0.000 0.785 163 E HN 0.781 nan 8.360 nan 0.000 0.472 164 Y N -2.015 118.264 120.300 -0.036 0.000 2.467 164 Y HA 0.190 4.740 4.550 -0.000 0.000 0.250 164 Y C 0.339 176.175 175.900 -0.107 0.000 1.155 164 Y CA -0.771 57.254 58.100 -0.125 0.000 1.249 164 Y CB -0.062 38.170 38.460 -0.381 0.000 1.146 164 Y HN -0.066 nan 8.280 nan 0.000 0.524 165 F N 1.710 121.620 119.950 -0.065 0.000 2.607 165 F HA 0.107 4.634 4.527 -0.000 0.000 0.374 165 F C 1.081 176.859 175.800 -0.037 0.000 1.104 165 F CA -0.282 57.695 58.000 -0.038 0.000 1.296 165 F CB 0.621 39.614 39.000 -0.011 0.000 1.085 165 F HN -0.109 nan 8.300 nan 0.000 0.584 166 S N 4.820 120.114 115.700 -0.677 0.000 2.537 166 S HA -0.016 4.454 4.470 -0.000 0.000 0.286 166 S C 1.062 175.462 174.600 -0.333 0.000 1.299 166 S CA -0.083 57.853 58.200 -0.440 0.000 1.067 166 S CB 0.426 63.390 63.200 -0.393 0.000 0.864 166 S HN 0.825 nan 8.310 nan 0.000 0.494 167 Q N 3.854 123.442 119.800 -0.353 0.000 2.488 167 Q HA -0.076 4.263 4.340 -0.000 0.000 0.211 167 Q C 0.152 175.925 176.000 -0.378 0.000 0.967 167 Q CA 1.266 56.849 55.803 -0.367 0.000 0.926 167 Q CB -0.233 28.205 28.738 -0.499 0.000 0.992 167 Q HN 0.905 nan 8.270 nan 0.000 0.506 168 Y N 0.491 120.767 120.300 -0.040 0.000 2.458 168 Y HA 0.286 4.836 4.550 -0.000 0.000 0.254 168 Y C 1.128 177.011 175.900 -0.029 0.000 1.120 168 Y CA -0.632 57.450 58.100 -0.029 0.000 1.282 168 Y CB 0.289 38.731 38.460 -0.030 0.000 1.109 168 Y HN 0.023 nan 8.280 nan 0.000 0.526 169 S N 0.727 116.450 115.700 0.039 0.000 2.559 169 S HA -0.040 4.430 4.470 -0.000 0.000 0.282 169 S C 1.570 176.234 174.600 0.108 0.000 1.336 169 S CA -0.203 58.046 58.200 0.082 0.000 1.037 169 S CB 0.640 63.871 63.200 0.051 0.000 0.853 169 S HN 0.447 nan 8.310 nan 0.000 0.523 170 R N 1.201 121.728 120.500 0.044 0.000 2.276 170 R HA 0.134 4.474 4.340 -0.000 0.000 0.203 170 R C -0.457 175.600 176.300 -0.406 0.000 1.017 170 R CA 0.549 56.504 56.100 -0.242 0.000 1.010 170 R CB 0.087 30.092 30.300 -0.492 0.000 0.900 170 R HN 0.535 nan 8.270 nan 0.000 0.469 171 F N 0.170 120.261 119.950 0.235 0.000 2.556 171 F HA 0.277 4.804 4.527 -0.000 0.000 0.327 171 F C 0.097 176.080 175.800 0.305 0.000 1.059 171 F CA -1.112 57.054 58.000 0.277 0.000 0.953 171 F CB 1.403 40.623 39.000 0.366 0.000 1.227 171 F HN -0.089 nan 8.300 nan 0.000 0.478 172 E N 0.824 121.228 120.200 0.341 0.000 2.312 172 E HA 0.625 4.975 4.350 -0.000 0.000 0.267 172 E C -1.507 175.058 176.600 -0.058 0.000 0.894 172 E CA -0.816 55.658 56.400 0.124 0.000 0.773 172 E CB 2.578 32.332 29.700 0.090 0.000 1.241 172 E HN 0.500 nan 8.360 nan 0.000 0.432 173 I N 3.151 123.539 120.570 -0.302 0.000 2.342 173 I HA 0.094 4.264 4.170 -0.000 0.000 0.291 173 I C 0.863 176.892 176.117 -0.147 0.000 1.010 173 I CA -0.444 60.673 61.300 -0.305 0.000 1.308 173 I CB 0.965 38.645 38.000 -0.533 0.000 1.400 173 I HN 0.586 nan 8.210 nan 0.000 0.488 174 L N 4.090 125.255 121.223 -0.095 0.000 2.168 174 L HA 0.241 4.581 4.340 -0.000 0.000 0.203 174 L C 0.215 177.042 176.870 -0.071 0.000 1.078 174 L CA 0.810 55.608 54.840 -0.070 0.000 0.780 174 L CB -0.004 42.021 42.059 -0.058 0.000 0.939 174 L HN 0.603 nan 8.230 nan 0.000 0.451 175 D N -1.540 118.811 120.400 -0.082 0.000 2.706 175 D HA 0.349 4.989 4.640 -0.000 0.000 0.227 175 D C -1.550 174.705 176.300 -0.076 0.000 1.233 175 D CA -0.125 53.835 54.000 -0.066 0.000 0.768 175 D CB 2.902 43.672 40.800 -0.050 0.000 1.490 175 D HN -0.345 nan 8.370 nan 0.000 0.458 176 V N 2.189 122.077 119.914 -0.045 0.000 2.443 176 V HA 0.625 4.745 4.120 -0.000 0.000 0.293 176 V C 0.127 176.222 176.094 0.001 0.000 1.021 176 V CA -0.594 61.696 62.300 -0.017 0.000 0.848 176 V CB 1.564 33.420 31.823 0.055 0.000 0.998 176 V HN 0.704 nan 8.190 nan 0.000 0.424 177 T N 2.084 116.635 114.554 -0.004 0.000 2.908 177 T HA 0.799 5.149 4.350 -0.000 0.000 0.290 177 T C -0.874 173.830 174.700 0.005 0.000 1.034 177 T CA -0.884 61.216 62.100 -0.000 0.000 1.010 177 T CB 2.264 71.126 68.868 -0.011 0.000 1.068 177 T HN 0.620 nan 8.240 nan 0.000 0.481 178 Q N 1.212 121.016 119.800 0.007 0.000 2.387 178 Q HA 0.609 4.949 4.340 -0.000 0.000 0.273 178 Q C -1.360 174.642 176.000 0.003 0.000 1.089 178 Q CA -1.158 54.649 55.803 0.006 0.000 0.824 178 Q CB 2.821 31.567 28.738 0.014 0.000 1.367 178 Q HN 0.707 nan 8.270 nan 0.000 0.443 179 K N 1.692 122.092 120.400 -0.000 0.000 2.535 179 K HA 0.237 4.557 4.320 -0.000 0.000 0.250 179 K C -1.349 175.251 176.600 0.000 0.000 0.948 179 K CA -0.438 55.848 56.287 -0.002 0.000 0.796 179 K CB 1.990 34.484 32.500 -0.009 0.000 1.216 179 K HN 0.744 nan 8.250 nan 0.000 0.432 180 K N 2.962 123.366 120.400 0.006 0.000 2.172 180 K HA 0.348 4.668 4.320 -0.000 0.000 0.276 180 K C -0.454 176.147 176.600 0.001 0.000 1.013 180 K CA -0.580 55.714 56.287 0.011 0.000 0.913 180 K CB 1.123 33.637 32.500 0.023 0.000 1.055 180 K HN 0.390 nan 8.250 nan 0.000 0.461 181 N N 1.054 119.752 118.700 -0.003 0.000 2.453 181 N HA 0.209 4.949 4.740 -0.000 0.000 0.290 181 N C -1.259 174.248 175.510 -0.006 0.000 1.250 181 N CA -0.956 52.084 53.050 -0.016 0.000 0.815 181 N CB 2.110 40.573 38.487 -0.039 0.000 1.381 181 N HN 0.527 nan 8.380 nan 0.000 0.510 182 S N 0.759 116.447 115.700 -0.020 0.000 2.756 182 S HA 0.456 4.926 4.470 -0.000 0.000 0.303 182 S C -0.960 173.605 174.600 -0.059 0.000 1.135 182 S CA -0.544 57.648 58.200 -0.013 0.000 1.066 182 S CB 0.359 63.551 63.200 -0.012 0.000 1.008 182 S HN 0.268 nan 8.310 nan 0.000 0.482 183 V N 3.822 123.688 119.914 -0.080 0.000 2.555 183 V HA 0.554 4.674 4.120 -0.000 0.000 0.302 183 V C 0.130 176.047 176.094 -0.296 0.000 1.038 183 V CA -0.730 61.411 62.300 -0.265 0.000 0.887 183 V CB 2.112 33.641 31.823 -0.490 0.000 0.991 183 V HN 0.741 nan 8.190 nan 0.000 0.434 184 T N 4.441 118.808 114.554 -0.312 0.000 2.743 184 T HA 0.579 4.929 4.350 -0.000 0.000 0.292 184 T C -0.734 173.788 174.700 -0.296 0.000 0.972 184 T CA -0.002 61.989 62.100 -0.181 0.000 0.967 184 T CB 0.069 68.886 68.868 -0.086 0.000 0.926 184 T HN 0.425 nan 8.240 nan 0.000 0.459 185 Y N 0.737 121.089 120.300 0.087 0.000 2.403 185 Y HA 0.287 4.837 4.550 -0.000 0.000 0.323 185 Y C 1.911 177.824 175.900 0.021 0.000 1.226 185 Y CA -0.953 57.164 58.100 0.029 0.000 1.235 185 Y CB 0.871 39.313 38.460 -0.029 0.000 1.248 185 Y HN 0.553 nan 8.280 nan 0.000 0.489 186 S N -0.200 115.597 115.700 0.160 0.000 2.447 186 S HA -0.200 4.270 4.470 -0.000 0.000 0.233 186 S C 1.957 176.601 174.600 0.073 0.000 1.006 186 S CA 1.218 59.470 58.200 0.088 0.000 0.957 186 S CB -0.675 62.565 63.200 0.065 0.000 0.773 186 S HN 0.940 nan 8.310 nan 0.000 0.507 187 C N 0.703 120.047 119.300 0.072 0.000 2.422 187 C HA 0.116 4.575 4.460 -0.000 0.000 0.279 187 C C 1.121 176.140 174.990 0.048 0.000 1.305 187 C CA -1.192 57.841 59.018 0.026 0.000 1.757 187 C CB -1.738 25.974 27.740 -0.046 0.000 1.962 187 C HN 0.540 nan 8.230 nan 0.000 0.499 188 C N -0.000 119.361 119.300 0.102 0.000 2.888 188 C HA 0.549 5.009 4.460 -0.000 0.000 0.308 188 C C -1.385 173.679 174.990 0.124 0.000 1.213 188 C CA -0.648 58.451 59.018 0.134 0.000 1.461 188 C CB 1.474 29.360 27.740 0.243 0.000 1.934 188 C HN 0.298 nan 8.230 nan 0.000 0.474 189 P HA 0.055 nan 4.420 nan 0.000 0.235 189 P C 0.197 177.472 177.300 -0.042 0.000 1.177 189 P CA 1.123 64.227 63.100 0.006 0.000 0.785 189 P CB 0.499 32.186 31.700 -0.021 0.000 0.885 190 E N 0.272 120.425 120.200 -0.079 0.000 2.283 190 E HA 0.509 4.858 4.350 -0.000 0.000 0.267 190 E C -0.197 176.299 176.600 -0.173 0.000 1.045 190 E CA -0.752 55.499 56.400 -0.250 0.000 0.884 190 E CB 1.783 31.107 29.700 -0.627 0.000 1.106 190 E HN -0.018 nan 8.360 nan 0.000 0.408 191 A N 2.400 125.102 122.820 -0.196 0.000 2.354 191 A HA 0.428 4.748 4.320 -0.000 0.000 0.269 191 A C -1.121 176.359 177.584 -0.172 0.000 1.109 191 A CA -0.132 51.849 52.037 -0.093 0.000 0.800 191 A CB 0.105 19.065 19.000 -0.067 0.000 1.045 191 A HN 0.485 nan 8.150 nan 0.000 0.489 192 Y N 0.674 121.047 120.300 0.121 0.000 2.393 192 Y HA 0.375 4.924 4.550 -0.000 0.000 0.341 192 Y C 0.516 176.496 175.900 0.134 0.000 0.988 192 Y CA -0.406 57.811 58.100 0.196 0.000 1.078 192 Y CB 1.692 40.353 38.460 0.336 0.000 1.203 192 Y HN 0.705 nan 8.280 nan 0.000 0.453 193 E N 2.218 122.566 120.200 0.246 0.000 2.277 193 E HA 0.333 4.683 4.350 -0.000 0.000 0.274 193 E C -1.254 175.439 176.600 0.154 0.000 1.022 193 E CA -0.649 55.842 56.400 0.151 0.000 0.853 193 E CB 1.198 30.965 29.700 0.111 0.000 1.086 193 E HN 0.675 nan 8.360 nan 0.000 0.397 194 D N -0.936 119.510 120.400 0.077 0.000 2.581 194 D HA 0.417 5.057 4.640 -0.000 0.000 0.232 194 D C -1.296 175.023 176.300 0.031 0.000 1.143 194 D CA -0.773 53.255 54.000 0.047 0.000 0.881 194 D CB 1.185 41.944 40.800 -0.068 0.000 1.500 194 D HN 0.107 nan 8.370 nan 0.000 0.458 195 V N 0.468 120.403 119.914 0.035 0.000 2.435 195 V HA 0.367 4.486 4.120 -0.000 0.000 0.290 195 V C -0.262 175.829 176.094 -0.006 0.000 1.030 195 V CA -0.699 61.612 62.300 0.018 0.000 0.881 195 V CB 1.386 33.227 31.823 0.030 0.000 0.983 195 V HN 0.548 nan 8.190 nan 0.000 0.445 196 E N 3.031 123.221 120.200 -0.017 0.000 2.109 196 E HA 0.449 4.798 4.350 -0.000 0.000 0.278 196 E C -1.185 175.398 176.600 -0.028 0.000 0.954 196 E CA -0.404 55.978 56.400 -0.030 0.000 0.779 196 E CB 1.986 31.668 29.700 -0.031 0.000 1.093 196 E HN 0.468 nan 8.360 nan 0.000 0.401 197 V N 3.272 123.159 119.914 -0.043 0.000 2.350 197 V HA 0.155 4.275 4.120 -0.000 0.000 0.276 197 V C -0.132 175.939 176.094 -0.038 0.000 1.028 197 V CA -0.503 61.783 62.300 -0.023 0.000 0.860 197 V CB 1.401 33.216 31.823 -0.012 0.000 0.990 197 V HN 0.580 nan 8.190 nan 0.000 0.453 198 S N 5.948 121.629 115.700 -0.031 0.000 2.404 198 S HA 0.466 4.936 4.470 -0.000 0.000 0.309 198 S C -0.383 174.165 174.600 -0.088 0.000 1.076 198 S CA -0.337 57.829 58.200 -0.056 0.000 1.095 198 S CB 0.786 63.962 63.200 -0.040 0.000 0.972 198 S HN 0.576 nan 8.310 nan 0.000 0.484 199 L N 5.158 126.283 121.223 -0.165 0.000 2.259 199 L HA 0.372 4.712 4.340 -0.000 0.000 0.288 199 L C 0.016 176.848 176.870 -0.063 0.000 1.051 199 L CA 0.002 54.670 54.840 -0.288 0.000 0.824 199 L CB 0.280 41.915 42.059 -0.706 0.000 1.206 199 L HN 0.594 nan 8.230 nan 0.000 0.429 200 N N 5.461 124.126 118.700 -0.058 0.000 2.420 200 N HA 0.432 5.172 4.740 -0.000 0.000 0.249 200 N C -1.363 174.165 175.510 0.031 0.000 1.033 200 N CA -0.404 52.634 53.050 -0.019 0.000 0.944 200 N CB 0.569 39.020 38.487 -0.060 0.000 1.113 200 N HN 0.509 nan 8.380 nan 0.000 0.502 201 F N 1.800 121.642 119.950 -0.180 0.000 2.662 201 F HA 0.645 5.172 4.527 -0.000 0.000 0.312 201 F C -1.247 174.525 175.800 -0.046 0.000 1.113 201 F CA -1.206 56.698 58.000 -0.160 0.000 0.951 201 F CB 1.082 39.931 39.000 -0.251 0.000 1.344 201 F HN 0.400 nan 8.300 nan 0.000 0.462 202 R N 1.204 121.704 120.500 -0.000 0.000 2.734 202 R HA 0.574 4.914 4.340 -0.000 0.000 0.271 202 R C -1.836 174.626 176.300 0.270 0.000 1.021 202 R CA -1.262 54.826 56.100 -0.020 0.000 0.893 202 R CB 1.732 31.998 30.300 -0.056 0.000 1.244 202 R HN 0.741 nan 8.270 nan 0.000 0.464 203 K N 1.801 122.322 120.400 0.202 0.000 2.350 203 K HA 0.157 4.477 4.320 -0.000 0.000 0.279 203 K C -0.622 175.970 176.600 -0.012 0.000 1.027 203 K CA -0.169 56.140 56.287 0.037 0.000 0.969 203 K CB 0.857 33.331 32.500 -0.043 0.000 0.954 203 K HN 0.474 nan 8.250 nan 0.000 0.474 204 K N 1.962 122.329 120.400 -0.055 0.000 2.440 204 K HA 0.312 4.632 4.320 -0.000 0.000 0.270 204 K C 0.149 176.726 176.600 -0.039 0.000 0.980 204 K CA 0.879 57.149 56.287 -0.028 0.000 0.953 204 K CB 0.512 32.996 32.500 -0.026 0.000 0.925 204 K HN 0.903 nan 8.250 nan 0.000 0.497 205 G N 0.000 108.788 108.800 -0.021 0.000 5.446 205 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 205 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 205 G CA 0.000 45.088 45.100 -0.020 0.000 0.502 205 G HN 0.000 nan 8.290 nan 0.000 0.925