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 3aj2_1_A DATA FIRST_RESID 5 DATA SEQUENCE EKKPDFTLFL QTLSWEIDDQ VGIEVRNELL REVGRGMGTR IMPPPCQTVD DATA SEQUENCE KLQIELNALL ALIGWGTVTL ELLSEDQSLR IVHENLPQVG SAGEPSGTWL DATA SEQUENCE APVLEGLYGR WVTSQAGAFG DYVVTRDVDA EXXXAVPRQT IIMYMRVRSS DATA SEQUENCE A 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 5 E HA 0.000 nan 4.350 nan 0.000 0.291 5 E C 0.000 176.602 176.600 0.003 0.000 1.382 5 E CA 0.000 56.403 56.400 0.005 0.000 0.976 5 E CB 0.000 29.702 29.700 0.004 0.000 0.812 6 K N 2.170 122.568 120.400 -0.004 0.000 2.472 6 K HA -0.087 4.233 4.320 -0.000 0.000 0.269 6 K C -0.491 176.101 176.600 -0.014 0.000 1.056 6 K CA 0.738 57.018 56.287 -0.011 0.000 1.158 6 K CB 0.160 32.647 32.500 -0.022 0.000 0.821 6 K HN 0.243 nan 8.250 nan 0.000 0.486 7 K N 3.684 124.077 120.400 -0.011 0.000 2.109 7 K HA 0.351 4.671 4.320 -0.000 0.000 0.243 7 K C -2.242 174.308 176.600 -0.084 0.000 1.006 7 K CA -1.922 54.355 56.287 -0.017 0.000 0.917 7 K CB 0.136 32.653 32.500 0.028 0.000 1.081 7 K HN 0.481 nan 8.250 nan 0.000 0.468 8 P HA 0.048 nan 4.420 nan 0.000 0.271 8 P C -1.169 175.836 177.300 -0.491 0.000 1.216 8 P CA -0.329 62.556 63.100 -0.358 0.000 0.776 8 P CB 0.458 31.844 31.700 -0.523 0.000 0.881 9 D N 0.765 120.921 120.400 -0.407 0.000 2.308 9 D HA 0.117 4.757 4.640 -0.000 0.000 0.251 9 D C -0.270 175.741 176.300 -0.483 0.000 1.127 9 D CA -0.059 53.760 54.000 -0.301 0.000 0.876 9 D CB 0.241 40.959 40.800 -0.137 0.000 1.176 9 D HN 0.169 nan 8.370 nan 0.000 0.446 10 F N 1.397 121.394 119.950 0.078 0.000 2.721 10 F HA 0.098 4.625 4.527 -0.000 0.000 0.301 10 F C 2.327 178.228 175.800 0.167 0.000 1.096 10 F CA -0.083 57.998 58.000 0.136 0.000 1.308 10 F CB -0.140 38.958 39.000 0.163 0.000 1.086 10 F HN 0.356 nan 8.300 nan 0.000 0.587 11 T N 1.350 116.023 114.554 0.198 0.000 2.635 11 T HA -0.222 4.127 4.350 -0.000 0.000 0.267 11 T C 2.244 177.000 174.700 0.094 0.000 1.040 11 T CA 1.287 63.463 62.100 0.126 0.000 1.156 11 T CB -0.460 68.441 68.868 0.055 0.000 0.863 11 T HN 0.193 nan 8.240 nan 0.000 0.430 12 L N 0.097 121.366 121.223 0.077 0.000 2.046 12 L HA -0.061 4.278 4.340 -0.000 0.000 0.208 12 L C 2.319 179.236 176.870 0.078 0.000 1.077 12 L CA 1.800 56.662 54.840 0.037 0.000 0.747 12 L CB -0.675 41.398 42.059 0.023 0.000 0.896 12 L HN 0.254 nan 8.230 nan 0.000 0.432 13 F N 0.327 120.296 119.950 0.033 0.000 2.095 13 F HA -0.296 4.230 4.527 -0.000 0.000 0.298 13 F C 2.180 177.994 175.800 0.023 0.000 1.104 13 F CA 1.498 59.536 58.000 0.062 0.000 1.232 13 F CB -0.238 38.874 39.000 0.187 0.000 0.987 13 F HN 0.016 nan 8.300 nan 0.000 0.475 14 L N 0.428 121.674 121.223 0.039 0.000 2.141 14 L HA -0.174 4.166 4.340 -0.000 0.000 0.209 14 L C 2.401 179.090 176.870 -0.302 0.000 1.094 14 L CA 1.562 56.306 54.840 -0.159 0.000 0.763 14 L CB -1.518 40.571 42.059 0.050 0.000 0.908 14 L HN 0.301 nan 8.230 nan 0.000 0.437 15 Q N -1.086 118.605 119.800 -0.182 0.000 2.050 15 Q HA -0.193 4.147 4.340 -0.000 0.000 0.202 15 Q C 2.052 177.914 176.000 -0.230 0.000 0.980 15 Q CA 2.382 58.075 55.803 -0.184 0.000 0.840 15 Q CB -0.218 28.439 28.738 -0.135 0.000 0.898 15 Q HN 0.652 nan 8.270 nan 0.000 0.424 16 T N -0.429 113.970 114.554 -0.258 0.000 2.904 16 T HA -0.097 4.253 4.350 -0.000 0.000 0.267 16 T C 1.788 176.333 174.700 -0.257 0.000 1.059 16 T CA 0.759 62.711 62.100 -0.246 0.000 1.137 16 T CB -0.251 68.494 68.868 -0.205 0.000 0.879 16 T HN 0.113 nan 8.240 nan 0.000 0.467 17 L N 2.746 123.686 121.223 -0.471 0.000 1.994 17 L HA -0.047 4.293 4.340 -0.000 0.000 0.208 17 L C 2.762 179.367 176.870 -0.441 0.000 1.071 17 L CA 2.335 56.875 54.840 -0.501 0.000 0.745 17 L CB -1.114 40.495 42.059 -0.750 0.000 0.892 17 L HN 0.476 nan 8.230 nan 0.000 0.431 18 S N -1.370 113.854 115.700 -0.793 0.000 2.365 18 S HA -0.309 4.161 4.470 -0.000 0.000 0.225 18 S C 1.860 176.196 174.600 -0.440 0.000 1.039 18 S CA 1.563 59.008 58.200 -1.257 0.000 1.033 18 S CB -1.661 60.267 63.200 -2.120 0.000 0.887 18 S HN 0.606 nan 8.310 nan 0.000 0.447 19 W N 2.011 123.047 121.300 -0.440 0.000 2.333 19 W HA -0.004 4.656 4.660 -0.000 0.000 0.316 19 W C 2.854 179.283 176.519 -0.150 0.000 1.215 19 W CA 1.583 58.788 57.345 -0.234 0.000 1.278 19 W CB -0.777 28.567 29.460 -0.194 0.000 1.154 19 W HN 0.371 nan 8.180 nan 0.000 0.486 20 E N 0.166 120.427 120.200 0.101 0.000 2.038 20 E HA -0.212 4.138 4.350 -0.000 0.000 0.195 20 E C 1.982 178.603 176.600 0.036 0.000 1.000 20 E CA 2.025 58.461 56.400 0.059 0.000 0.803 20 E CB -0.736 28.971 29.700 0.013 0.000 0.750 20 E HN 0.231 nan 8.360 nan 0.000 0.448 21 I N 0.916 121.507 120.570 0.035 0.000 2.118 21 I HA -0.318 3.852 4.170 -0.000 0.000 0.241 21 I C 1.754 177.919 176.117 0.080 0.000 1.070 21 I CA 1.749 63.106 61.300 0.095 0.000 1.327 21 I CB -0.359 37.772 38.000 0.218 0.000 1.034 21 I HN 0.115 nan 8.210 nan 0.000 0.405 22 D N 0.391 120.830 120.400 0.066 0.000 2.265 22 D HA -0.186 4.454 4.640 -0.000 0.000 0.208 22 D C 1.765 178.031 176.300 -0.058 0.000 0.977 22 D CA 0.975 54.985 54.000 0.016 0.000 0.871 22 D CB -0.308 40.456 40.800 -0.059 0.000 0.925 22 D HN 0.312 nan 8.370 nan 0.000 0.485 23 D N -0.153 120.212 120.400 -0.059 0.000 2.120 23 D HA -0.036 4.604 4.640 -0.000 0.000 0.202 23 D C 1.765 178.056 176.300 -0.015 0.000 0.972 23 D CA 0.812 54.781 54.000 -0.051 0.000 0.837 23 D CB 0.232 41.029 40.800 -0.004 0.000 0.989 23 D HN 0.282 nan 8.370 nan 0.000 0.469 24 Q N -0.452 119.352 119.800 0.007 0.000 2.373 24 Q HA 0.031 4.371 4.340 -0.000 0.000 0.210 24 Q C 2.063 178.072 176.000 0.015 0.000 0.913 24 Q CA 0.448 56.260 55.803 0.015 0.000 0.911 24 Q CB 1.185 29.938 28.738 0.026 0.000 1.040 24 Q HN 0.249 nan 8.270 nan 0.000 0.521 25 V N -4.310 115.617 119.914 0.022 0.000 3.455 25 V HA 0.561 4.680 4.120 -0.000 0.000 0.250 25 V C 0.644 176.744 176.094 0.010 0.000 1.230 25 V CA 0.757 63.070 62.300 0.021 0.000 1.105 25 V CB 0.710 32.552 31.823 0.033 0.000 0.850 25 V HN 0.283 nan 8.190 nan 0.000 0.461 26 G N 0.886 109.691 108.800 0.008 0.000 2.343 26 G HA2 -0.025 3.935 3.960 -0.000 0.000 0.562 26 G HA3 -0.025 3.935 3.960 -0.000 0.000 0.562 26 G C -0.112 174.789 174.900 0.002 0.000 1.269 26 G CA 0.117 45.215 45.100 -0.003 0.000 1.011 26 G HN 1.234 nan 8.290 nan 0.000 0.498 27 I N -2.644 117.919 120.570 -0.011 0.000 3.445 27 I HA 0.536 4.706 4.170 -0.000 0.000 0.288 27 I C 1.788 177.882 176.117 -0.038 0.000 1.198 27 I CA 1.253 62.542 61.300 -0.018 0.000 1.417 27 I CB 0.406 38.395 38.000 -0.019 0.000 1.205 27 I HN 0.463 nan 8.210 nan 0.000 0.448 28 E N 0.862 121.043 120.200 -0.032 0.000 2.208 28 E HA -0.064 4.286 4.350 -0.000 0.000 0.193 28 E C 2.084 178.659 176.600 -0.041 0.000 0.988 28 E CA 1.137 57.515 56.400 -0.037 0.000 0.828 28 E CB 0.094 29.778 29.700 -0.027 0.000 0.763 28 E HN 0.432 nan 8.360 nan 0.000 0.478 29 V N 0.221 120.117 119.914 -0.031 0.000 2.446 29 V HA -0.127 3.993 4.120 -0.000 0.000 0.244 29 V C 2.341 178.412 176.094 -0.038 0.000 1.039 29 V CA 1.528 63.812 62.300 -0.027 0.000 1.045 29 V CB -0.316 31.501 31.823 -0.011 0.000 0.681 29 V HN 0.216 nan 8.190 nan 0.000 0.459 30 R N 0.618 121.095 120.500 -0.039 0.000 2.094 30 R HA -0.227 4.113 4.340 -0.000 0.000 0.239 30 R C 2.163 178.362 176.300 -0.169 0.000 1.137 30 R CA 2.327 58.383 56.100 -0.073 0.000 0.943 30 R CB -0.361 29.915 30.300 -0.039 0.000 0.850 30 R HN 0.484 nan 8.270 nan 0.000 0.433 31 N N 0.718 119.324 118.700 -0.156 0.000 2.069 31 N HA -0.198 4.541 4.740 -0.000 0.000 0.191 31 N C 1.644 177.072 175.510 -0.136 0.000 1.031 31 N CA 1.513 54.459 53.050 -0.174 0.000 0.852 31 N CB -0.488 37.924 38.487 -0.125 0.000 1.018 31 N HN 0.287 nan 8.380 nan 0.000 0.423 32 E N 0.846 120.991 120.200 -0.092 0.000 2.118 32 E HA -0.129 4.221 4.350 -0.000 0.000 0.195 32 E C 1.829 178.384 176.600 -0.076 0.000 0.992 32 E CA 0.574 56.932 56.400 -0.070 0.000 0.804 32 E CB -0.456 29.216 29.700 -0.047 0.000 0.741 32 E HN 0.285 nan 8.360 nan 0.000 0.458 33 L N -0.273 120.900 121.223 -0.083 0.000 2.005 33 L HA -0.097 4.243 4.340 -0.000 0.000 0.207 33 L C 2.000 178.810 176.870 -0.101 0.000 1.072 33 L CA 1.507 56.305 54.840 -0.071 0.000 0.744 33 L CB -0.807 41.223 42.059 -0.049 0.000 0.895 33 L HN 0.188 nan 8.230 nan 0.000 0.433 34 L N -0.071 121.050 121.223 -0.170 0.000 2.127 34 L HA -0.195 4.145 4.340 -0.000 0.000 0.211 34 L C 2.789 179.570 176.870 -0.148 0.000 1.089 34 L CA 1.604 56.321 54.840 -0.206 0.000 0.757 34 L CB -1.408 40.428 42.059 -0.372 0.000 0.899 34 L HN 0.423 nan 8.230 nan 0.000 0.434 35 R N -0.540 119.883 120.500 -0.128 0.000 2.075 35 R HA -0.124 4.216 4.340 -0.000 0.000 0.232 35 R C 2.154 178.399 176.300 -0.093 0.000 1.126 35 R CA 0.908 56.947 56.100 -0.102 0.000 0.963 35 R CB 0.144 30.396 30.300 -0.080 0.000 0.858 35 R HN 0.279 nan 8.270 nan 0.000 0.435 36 E N 0.028 120.181 120.200 -0.078 0.000 2.085 36 E HA -0.170 4.180 4.350 -0.000 0.000 0.194 36 E C 2.026 178.578 176.600 -0.080 0.000 0.994 36 E CA 1.195 57.555 56.400 -0.068 0.000 0.801 36 E CB -0.240 29.430 29.700 -0.050 0.000 0.743 36 E HN 0.181 nan 8.360 nan 0.000 0.453 37 V N 0.868 120.732 119.914 -0.083 0.000 2.407 37 V HA -0.190 3.930 4.120 -0.000 0.000 0.248 37 V C 2.353 178.367 176.094 -0.134 0.000 1.055 37 V CA 1.951 64.200 62.300 -0.085 0.000 1.049 37 V CB -0.933 30.856 31.823 -0.057 0.000 0.662 37 V HN 0.334 nan 8.190 nan 0.000 0.455 38 G N -0.533 108.173 108.800 -0.158 0.000 2.433 38 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.216 38 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.216 38 G C 1.701 176.445 174.900 -0.259 0.000 1.186 38 G CA 0.578 45.532 45.100 -0.244 0.000 0.779 38 G HN 0.348 nan 8.290 nan 0.000 0.543 39 R N 0.268 120.662 120.500 -0.178 0.000 2.115 39 R HA -0.156 4.184 4.340 -0.000 0.000 0.239 39 R C 2.896 179.116 176.300 -0.133 0.000 1.133 39 R CA 1.644 57.659 56.100 -0.141 0.000 0.935 39 R CB -1.208 29.041 30.300 -0.084 0.000 0.853 39 R HN 0.367 nan 8.270 nan 0.000 0.433 40 G N 1.194 109.928 108.800 -0.110 0.000 2.574 40 G HA2 -0.334 3.626 3.960 -0.000 0.000 0.220 40 G HA3 -0.334 3.626 3.960 -0.000 0.000 0.220 40 G C 1.507 176.337 174.900 -0.117 0.000 1.173 40 G CA 1.490 46.534 45.100 -0.093 0.000 0.772 40 G HN 0.259 nan 8.290 nan 0.000 0.585 41 M N 0.612 120.105 119.600 -0.178 0.000 2.108 41 M HA 0.000 4.480 4.480 -0.000 0.000 0.261 41 M C 2.802 178.999 176.300 -0.171 0.000 1.066 41 M CA 1.444 56.620 55.300 -0.208 0.000 1.107 41 M CB -0.443 31.953 32.600 -0.339 0.000 1.356 41 M HN 0.275 nan 8.290 nan 0.000 0.406 42 G N -0.279 108.375 108.800 -0.244 0.000 2.509 42 G HA2 -0.164 3.796 3.960 -0.000 0.000 0.218 42 G HA3 -0.164 3.796 3.960 -0.000 0.000 0.218 42 G C 1.528 176.444 174.900 0.028 0.000 1.124 42 G CA 1.332 46.346 45.100 -0.144 0.000 0.776 42 G HN 0.567 nan 8.290 nan 0.000 0.547 43 T N -1.638 112.905 114.554 -0.017 0.000 3.043 43 T HA 0.089 4.439 4.350 -0.000 0.000 0.263 43 T C 2.236 176.945 174.700 0.016 0.000 1.094 43 T CA 0.210 62.316 62.100 0.011 0.000 1.127 43 T CB 0.026 68.890 68.868 -0.007 0.000 0.905 43 T HN 0.176 nan 8.240 nan 0.000 0.490 44 R N 1.600 122.102 120.500 0.003 0.000 2.127 44 R HA 0.354 4.694 4.340 -0.000 0.000 0.217 44 R C 1.203 177.523 176.300 0.033 0.000 1.074 44 R CA 0.501 56.604 56.100 0.004 0.000 0.991 44 R CB -0.417 29.868 30.300 -0.024 0.000 0.895 44 R HN 0.637 nan 8.270 nan 0.000 0.450 45 I N -2.003 118.620 120.570 0.089 0.000 2.569 45 I HA 0.555 4.725 4.170 -0.000 0.000 0.290 45 I C -1.116 175.134 176.117 0.221 0.000 1.088 45 I CA -1.075 60.294 61.300 0.115 0.000 1.047 45 I CB 2.167 40.228 38.000 0.102 0.000 1.237 45 I HN -0.235 nan 8.210 nan 0.000 0.421 46 M N 6.607 126.235 119.600 0.048 0.000 2.531 46 M HA 0.631 5.111 4.480 -0.000 0.000 0.286 46 M C -2.710 173.471 176.300 -0.197 0.000 1.232 46 M CA -1.340 53.938 55.300 -0.037 0.000 0.877 46 M CB 2.490 35.119 32.600 0.047 0.000 1.726 46 M HN 0.440 nan 8.290 nan 0.000 0.463 47 P HA 0.455 nan 4.420 nan 0.000 0.278 47 P C -2.772 174.455 177.300 -0.122 0.000 1.266 47 P CA -1.100 61.848 63.100 -0.253 0.000 0.807 47 P CB -0.485 31.032 31.700 -0.304 0.000 1.094 48 P HA 0.241 nan 4.420 nan 0.000 0.274 48 P C -2.442 174.835 177.300 -0.037 0.000 1.256 48 P CA -1.710 61.359 63.100 -0.053 0.000 0.795 48 P CB -1.176 30.496 31.700 -0.047 0.000 1.038 49 P HA 0.093 nan 4.420 nan 0.000 0.271 49 P C -0.479 176.817 177.300 -0.006 0.000 1.233 49 P CA 0.092 63.190 63.100 -0.004 0.000 0.764 49 P CB 0.058 31.761 31.700 0.005 0.000 0.825 50 C N 3.669 122.968 119.300 -0.001 0.000 2.350 50 C HA 0.220 4.680 4.460 -0.000 0.000 0.348 50 C C 2.244 177.236 174.990 0.004 0.000 1.260 50 C CA -0.126 58.890 59.018 -0.004 0.000 1.966 50 C CB 0.594 28.328 27.740 -0.009 0.000 2.380 50 C HN 0.646 nan 8.230 nan 0.000 0.535 51 Q N 0.392 120.192 119.800 -0.000 0.000 2.123 51 Q HA -0.029 4.311 4.340 -0.000 0.000 0.199 51 Q C 1.101 177.101 176.000 0.001 0.000 0.966 51 Q CA 1.307 57.111 55.803 0.002 0.000 0.845 51 Q CB 0.251 28.988 28.738 -0.001 0.000 0.907 51 Q HN 0.971 nan 8.270 nan 0.000 0.439 52 T N -4.967 109.586 114.554 -0.001 0.000 2.864 52 T HA 0.336 4.686 4.350 -0.000 0.000 0.289 52 T C 0.929 175.630 174.700 0.002 0.000 1.082 52 T CA -0.764 61.336 62.100 -0.001 0.000 1.009 52 T CB 1.200 70.066 68.868 -0.004 0.000 1.234 52 T HN -0.171 nan 8.240 nan 0.000 0.526 53 V N 0.504 120.419 119.914 0.002 0.000 2.453 53 V HA -0.004 4.116 4.120 -0.000 0.000 0.247 53 V C 2.409 178.504 176.094 0.001 0.000 1.048 53 V CA 2.129 64.432 62.300 0.006 0.000 1.049 53 V CB -1.025 30.798 31.823 0.001 0.000 0.672 53 V HN 1.062 nan 8.190 nan 0.000 0.457 54 D N 0.352 120.749 120.400 -0.004 0.000 2.149 54 D HA -0.161 4.478 4.640 -0.000 0.000 0.201 54 D C 2.120 178.415 176.300 -0.009 0.000 0.972 54 D CA 1.255 55.251 54.000 -0.007 0.000 0.835 54 D CB -0.047 40.748 40.800 -0.008 0.000 0.966 54 D HN 0.361 nan 8.370 nan 0.000 0.476 55 K N -0.333 120.061 120.400 -0.010 0.000 2.026 55 K HA -0.107 4.213 4.320 -0.000 0.000 0.208 55 K C 2.008 178.595 176.600 -0.021 0.000 1.048 55 K CA 0.888 57.166 56.287 -0.016 0.000 0.929 55 K CB -0.278 32.213 32.500 -0.015 0.000 0.713 55 K HN 0.140 nan 8.250 nan 0.000 0.439 56 L N 1.951 123.167 121.223 -0.011 0.000 2.079 56 L HA -0.223 4.117 4.340 -0.000 0.000 0.210 56 L C 2.363 179.225 176.870 -0.014 0.000 1.081 56 L CA 1.728 56.561 54.840 -0.012 0.000 0.752 56 L CB -0.593 41.478 42.059 0.021 0.000 0.896 56 L HN 0.227 nan 8.230 nan 0.000 0.433 57 Q N -0.635 119.165 119.800 -0.002 0.000 2.020 57 Q HA -0.220 4.120 4.340 -0.000 0.000 0.202 57 Q C 2.295 178.289 176.000 -0.010 0.000 0.982 57 Q CA 2.393 58.200 55.803 0.006 0.000 0.838 57 Q CB -0.200 28.539 28.738 0.002 0.000 0.899 57 Q HN 0.620 nan 8.270 nan 0.000 0.423 58 I N 0.938 121.494 120.570 -0.022 0.000 2.163 58 I HA -0.294 3.876 4.170 -0.000 0.000 0.243 58 I C 2.329 178.411 176.117 -0.058 0.000 1.085 58 I CA 1.118 62.400 61.300 -0.031 0.000 1.347 58 I CB -0.272 37.711 38.000 -0.028 0.000 1.044 58 I HN 0.231 nan 8.210 nan 0.000 0.408 59 E N 0.353 120.506 120.200 -0.079 0.000 2.058 59 E HA -0.214 4.136 4.350 -0.000 0.000 0.194 59 E C 2.217 178.682 176.600 -0.224 0.000 0.997 59 E CA 1.298 57.616 56.400 -0.138 0.000 0.801 59 E CB -0.355 29.260 29.700 -0.142 0.000 0.746 59 E HN 0.307 nan 8.360 nan 0.000 0.450 60 L N 1.847 122.947 121.223 -0.205 0.000 2.056 60 L HA -0.102 4.238 4.340 -0.000 0.000 0.207 60 L C 1.920 178.709 176.870 -0.136 0.000 1.078 60 L CA 1.290 55.954 54.840 -0.294 0.000 0.749 60 L CB -1.076 40.977 42.059 -0.010 0.000 0.901 60 L HN 0.111 nan 8.230 nan 0.000 0.433 61 N N -0.269 118.413 118.700 -0.030 0.000 2.223 61 N HA -0.147 4.593 4.740 -0.000 0.000 0.185 61 N C 1.781 177.286 175.510 -0.009 0.000 1.016 61 N CA 1.389 54.446 53.050 0.013 0.000 0.863 61 N CB 0.057 38.552 38.487 0.013 0.000 0.983 61 N HN 0.348 nan 8.380 nan 0.000 0.429 62 A N 0.969 123.756 122.820 -0.055 0.000 1.933 62 A HA -0.090 4.229 4.320 -0.000 0.000 0.218 62 A C 2.135 179.684 177.584 -0.058 0.000 1.175 62 A CA 0.915 52.921 52.037 -0.052 0.000 0.628 62 A CB -0.377 18.580 19.000 -0.071 0.000 0.814 62 A HN 0.097 nan 8.150 nan 0.000 0.444 63 L N -0.976 120.165 121.223 -0.137 0.000 2.072 63 L HA -0.042 4.298 4.340 -0.000 0.000 0.205 63 L C 2.255 179.164 176.870 0.064 0.000 1.079 63 L CA 1.222 55.989 54.840 -0.121 0.000 0.752 63 L CB -1.070 40.717 42.059 -0.454 0.000 0.906 63 L HN 0.243 nan 8.230 nan 0.000 0.436 64 L N -0.581 120.723 121.223 0.134 0.000 2.093 64 L HA -0.058 4.282 4.340 -0.000 0.000 0.208 64 L C 2.613 179.596 176.870 0.189 0.000 1.085 64 L CA 1.743 56.732 54.840 0.249 0.000 0.755 64 L CB -1.589 40.648 42.059 0.298 0.000 0.904 64 L HN 0.231 nan 8.230 nan 0.000 0.435 65 A N -0.979 121.908 122.820 0.111 0.000 1.972 65 A HA -0.188 4.132 4.320 -0.000 0.000 0.219 65 A C 2.204 179.843 177.584 0.092 0.000 1.169 65 A CA 1.409 53.501 52.037 0.092 0.000 0.635 65 A CB -0.692 18.339 19.000 0.051 0.000 0.810 65 A HN 0.335 nan 8.150 nan 0.000 0.446 66 L N 0.252 121.519 121.223 0.074 0.000 2.083 66 L HA -0.048 4.292 4.340 -0.000 0.000 0.209 66 L C 1.791 178.712 176.870 0.085 0.000 1.083 66 L CA 2.185 57.060 54.840 0.059 0.000 0.752 66 L CB -0.423 41.654 42.059 0.031 0.000 0.899 66 L HN 0.617 nan 8.230 nan 0.000 0.433 67 I N -4.983 115.659 120.570 0.120 0.000 4.081 67 I HA 0.514 4.684 4.170 -0.000 0.000 0.333 67 I C 1.229 177.552 176.117 0.345 0.000 1.413 67 I CA 0.252 61.649 61.300 0.162 0.000 1.110 67 I CB -0.183 37.813 38.000 -0.006 0.000 1.082 67 I HN 0.161 nan 8.210 nan 0.000 0.402 68 G N 1.155 110.129 108.800 0.290 0.000 2.249 68 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.273 68 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.273 68 G C -0.101 175.035 174.900 0.393 0.000 1.036 68 G CA 0.404 45.676 45.100 0.287 0.000 0.824 68 G HN 0.616 nan 8.290 nan 0.000 0.504 69 W N 0.489 121.873 121.300 0.141 0.000 3.330 69 W HA 0.496 5.156 4.660 -0.000 0.000 0.348 69 W C 1.430 178.109 176.519 0.266 0.000 1.205 69 W CA 0.788 58.252 57.345 0.197 0.000 1.841 69 W CB 0.064 29.645 29.460 0.201 0.000 1.084 69 W HN 1.211 nan 8.180 nan 0.000 0.665 70 G N 0.218 109.193 108.800 0.291 0.000 2.428 70 G HA2 0.083 4.043 3.960 -0.000 0.000 0.202 70 G HA3 0.083 4.043 3.960 -0.000 0.000 0.202 70 G C -0.306 174.570 174.900 -0.038 0.000 1.247 70 G CA -0.453 44.697 45.100 0.084 0.000 1.020 70 G HN 0.250 nan 8.290 nan 0.000 0.529 71 T N -3.306 111.113 114.554 -0.226 0.000 2.883 71 T HA 0.856 5.206 4.350 -0.000 0.000 0.296 71 T C -0.956 173.616 174.700 -0.215 0.000 1.117 71 T CA -0.070 61.950 62.100 -0.133 0.000 1.006 71 T CB 2.005 70.837 68.868 -0.060 0.000 1.191 71 T HN 2.185 nan 8.240 nan 0.000 0.508 72 V N 1.324 121.206 119.914 -0.054 0.000 2.971 72 V HA 0.816 4.936 4.120 -0.000 0.000 0.309 72 V C -0.556 175.531 176.094 -0.013 0.000 1.130 72 V CA -0.139 62.152 62.300 -0.016 0.000 0.964 72 V CB 2.377 34.291 31.823 0.151 0.000 1.029 72 V HN 1.502 nan 8.190 nan 0.000 0.427 73 T N 4.139 118.666 114.554 -0.044 0.000 2.918 73 T HA 0.825 5.175 4.350 -0.000 0.000 0.286 73 T C -1.196 173.462 174.700 -0.070 0.000 1.026 73 T CA -0.723 61.350 62.100 -0.045 0.000 1.031 73 T CB 1.636 70.476 68.868 -0.047 0.000 1.046 73 T HN 0.465 nan 8.240 nan 0.000 0.479 74 L N 1.551 122.741 121.223 -0.054 0.000 2.381 74 L HA 0.596 4.936 4.340 -0.000 0.000 0.274 74 L C -0.136 176.697 176.870 -0.061 0.000 0.988 74 L CA -0.502 54.298 54.840 -0.067 0.000 0.824 74 L CB 1.582 43.623 42.059 -0.029 0.000 1.263 74 L HN 0.913 nan 8.230 nan 0.000 0.410 75 E N 2.643 122.793 120.200 -0.083 0.000 2.224 75 E HA 0.474 4.824 4.350 -0.000 0.000 0.265 75 E C -1.588 174.979 176.600 -0.054 0.000 0.878 75 E CA -0.878 55.486 56.400 -0.060 0.000 0.759 75 E CB 2.140 31.804 29.700 -0.060 0.000 1.164 75 E HN 0.470 nan 8.360 nan 0.000 0.414 76 L N 5.535 126.739 121.223 -0.031 0.000 2.264 76 L HA 0.327 4.666 4.340 -0.000 0.000 0.289 76 L C -1.584 175.280 176.870 -0.010 0.000 1.044 76 L CA -0.501 54.326 54.840 -0.022 0.000 0.807 76 L CB 0.651 42.702 42.059 -0.012 0.000 1.192 76 L HN 0.469 nan 8.230 nan 0.000 0.425 77 L N 4.291 125.513 121.223 -0.002 0.000 2.289 77 L HA 0.423 4.763 4.340 -0.000 0.000 0.285 77 L C 1.309 178.184 176.870 0.010 0.000 1.049 77 L CA 0.343 55.191 54.840 0.013 0.000 0.804 77 L CB 1.294 43.376 42.059 0.038 0.000 1.195 77 L HN 0.878 nan 8.230 nan 0.000 0.428 78 S N 1.985 117.690 115.700 0.009 0.000 2.356 78 S HA -0.071 4.399 4.470 -0.000 0.000 0.219 78 S C 1.318 175.925 174.600 0.011 0.000 1.036 78 S CA 0.487 58.692 58.200 0.009 0.000 0.965 78 S CB -0.197 63.007 63.200 0.007 0.000 0.864 78 S HN 0.605 nan 8.310 nan 0.000 0.471 79 E N 2.622 122.828 120.200 0.010 0.000 2.068 79 E HA -0.129 4.221 4.350 -0.000 0.000 0.207 79 E C 0.632 177.237 176.600 0.008 0.000 1.032 79 E CA 1.851 58.255 56.400 0.007 0.000 0.839 79 E CB -0.647 29.055 29.700 0.003 0.000 0.758 79 E HN 0.965 nan 8.360 nan 0.000 0.457 80 D N -1.071 119.333 120.400 0.006 0.000 2.268 80 D HA 0.094 4.734 4.640 -0.000 0.000 0.249 80 D C 0.014 176.324 176.300 0.017 0.000 1.008 80 D CA -0.689 53.316 54.000 0.009 0.000 0.939 80 D CB 0.767 41.564 40.800 -0.005 0.000 1.170 80 D HN -0.275 nan 8.370 nan 0.000 0.468 81 Q N 0.590 120.409 119.800 0.032 0.000 2.292 81 Q HA 0.107 4.447 4.340 -0.000 0.000 0.247 81 Q C -0.240 175.766 176.000 0.009 0.000 0.911 81 Q CA -0.106 55.721 55.803 0.041 0.000 0.948 81 Q CB -0.332 28.450 28.738 0.073 0.000 1.093 81 Q HN 0.611 nan 8.270 nan 0.000 0.428 82 S N -0.657 115.029 115.700 -0.024 0.000 2.693 82 S HA 0.604 5.074 4.470 -0.000 0.000 0.276 82 S C -0.227 174.323 174.600 -0.082 0.000 1.192 82 S CA -0.859 57.290 58.200 -0.086 0.000 0.994 82 S CB 1.627 64.831 63.200 0.007 0.000 1.012 82 S HN 0.255 nan 8.310 nan 0.000 0.550 83 L N 1.129 122.264 121.223 -0.146 0.000 2.372 83 L HA 0.537 4.877 4.340 -0.000 0.000 0.273 83 L C -0.214 176.539 176.870 -0.195 0.000 0.989 83 L CA -0.515 54.235 54.840 -0.149 0.000 0.841 83 L CB 1.528 43.469 42.059 -0.197 0.000 1.225 83 L HN 0.859 nan 8.230 nan 0.000 0.414 84 R N 5.486 125.838 120.500 -0.247 0.000 2.234 84 R HA 0.555 4.895 4.340 -0.000 0.000 0.324 84 R C -1.066 175.004 176.300 -0.383 0.000 1.054 84 R CA -0.257 55.527 56.100 -0.527 0.000 0.912 84 R CB 0.450 30.501 30.300 -0.415 0.000 1.030 84 R HN 0.677 nan 8.270 nan 0.000 0.455 85 I N 5.352 125.657 120.570 -0.440 0.000 2.339 85 I HA 0.254 4.424 4.170 -0.000 0.000 0.290 85 I C -0.642 175.301 176.117 -0.290 0.000 0.994 85 I CA -1.039 60.048 61.300 -0.354 0.000 1.191 85 I CB 1.946 39.680 38.000 -0.443 0.000 1.343 85 I HN 0.297 nan 8.210 nan 0.000 0.458 86 V N 5.579 125.376 119.914 -0.194 0.000 2.350 86 V HA 0.248 4.368 4.120 -0.000 0.000 0.285 86 V C -0.504 175.575 176.094 -0.025 0.000 1.014 86 V CA -0.631 61.608 62.300 -0.101 0.000 0.831 86 V CB 1.216 32.991 31.823 -0.081 0.000 1.000 86 V HN 0.647 nan 8.190 nan 0.000 0.433 87 H N 3.820 122.856 119.070 -0.056 0.000 2.504 87 H HA 0.494 5.050 4.556 -0.000 0.000 0.322 87 H C -0.133 175.225 175.328 0.050 0.000 1.055 87 H CA -0.374 55.699 56.048 0.041 0.000 1.231 87 H CB 0.988 30.823 29.762 0.120 0.000 1.417 87 H HN 0.696 nan 8.280 nan 0.000 0.472 88 E N 3.902 124.048 120.200 -0.090 0.000 2.242 88 E HA 0.123 4.473 4.350 -0.000 0.000 0.275 88 E C -0.128 176.504 176.600 0.054 0.000 1.002 88 E CA -0.892 55.514 56.400 0.012 0.000 0.841 88 E CB 0.933 30.619 29.700 -0.023 0.000 1.109 88 E HN 0.774 nan 8.360 nan 0.000 0.394 89 N N 1.051 119.821 118.700 0.117 0.000 2.756 89 N HA -0.203 4.537 4.740 -0.000 0.000 0.248 89 N C -0.386 175.233 175.510 0.182 0.000 1.062 89 N CA 0.195 53.309 53.050 0.108 0.000 0.696 89 N CB -1.358 37.164 38.487 0.059 0.000 0.946 89 N HN 0.397 nan 8.380 nan 0.000 0.548 90 L N 1.798 123.164 121.223 0.238 0.000 2.667 90 L HA 0.048 4.388 4.340 -0.000 0.000 0.278 90 L C -1.482 175.323 176.870 -0.109 0.000 1.217 90 L CA -0.101 54.761 54.840 0.037 0.000 0.935 90 L CB 0.024 42.058 42.059 -0.042 0.000 1.193 90 L HN 0.096 nan 8.230 nan 0.000 0.493 91 P HA -0.067 nan 4.420 nan 0.000 0.262 91 P C -1.153 176.029 177.300 -0.197 0.000 1.182 91 P CA 0.162 63.067 63.100 -0.325 0.000 0.761 91 P CB 0.388 31.703 31.700 -0.642 0.000 0.795 92 Q N 2.479 122.223 119.800 -0.093 0.000 2.243 92 Q HA 0.401 4.741 4.340 -0.000 0.000 0.252 92 Q C -0.423 175.567 176.000 -0.017 0.000 0.909 92 Q CA -0.716 55.068 55.803 -0.033 0.000 0.922 92 Q CB 0.878 29.610 28.738 -0.010 0.000 1.215 92 Q HN 0.364 nan 8.270 nan 0.000 0.427 93 V N 1.499 121.421 119.914 0.013 0.000 2.320 93 V HA 0.741 4.860 4.120 -0.000 0.000 0.257 93 V C 0.179 176.263 176.094 -0.017 0.000 0.996 93 V CA 0.196 62.495 62.300 -0.002 0.000 0.928 93 V CB -0.156 31.667 31.823 -0.000 0.000 1.169 93 V HN 1.023 nan 8.190 nan 0.000 0.475 94 G N 3.219 112.020 108.800 0.002 0.000 2.725 94 G HA2 -0.114 3.846 3.960 -0.000 0.000 0.220 94 G HA3 -0.114 3.846 3.960 -0.000 0.000 0.220 94 G C 0.458 175.393 174.900 0.058 0.000 1.357 94 G CA 0.187 45.300 45.100 0.021 0.000 0.866 94 G HN 1.956 nan 8.290 nan 0.000 0.548 95 S N -0.343 115.423 115.700 0.109 0.000 2.634 95 S HA 0.636 5.105 4.470 -0.000 0.000 0.221 95 S C 1.090 175.740 174.600 0.084 0.000 0.952 95 S CA 1.210 59.473 58.200 0.104 0.000 0.930 95 S CB 0.159 63.438 63.200 0.131 0.000 0.780 95 S HN 2.214 nan 8.310 nan 0.000 0.498 96 A N 0.856 123.714 122.820 0.064 0.000 2.351 96 A HA 0.744 5.064 4.320 -0.000 0.000 0.257 96 A C 1.032 178.717 177.584 0.167 0.000 1.087 96 A CA 0.190 52.244 52.037 0.028 0.000 0.798 96 A CB -0.419 18.499 19.000 -0.137 0.000 1.033 96 A HN 1.694 nan 8.150 nan 0.000 0.488 97 G N 0.547 109.450 108.800 0.171 0.000 2.525 97 G HA2 0.269 4.228 3.960 -0.000 0.000 0.685 97 G HA3 0.269 4.228 3.960 -0.000 0.000 0.685 97 G C -1.177 173.762 174.900 0.064 0.000 1.290 97 G CA -0.398 44.797 45.100 0.158 0.000 0.915 97 G HN 0.957 nan 8.290 nan 0.000 0.548 98 E N 1.419 121.639 120.200 0.033 0.000 2.235 98 E HA 0.544 4.894 4.350 -0.000 0.000 0.252 98 E C -1.900 174.707 176.600 0.012 0.000 0.886 98 E CA -1.300 55.108 56.400 0.015 0.000 0.767 98 E CB 2.117 31.817 29.700 0.001 0.000 1.205 98 E HN 0.562 nan 8.360 nan 0.000 0.421 99 P HA 0.174 nan 4.420 nan 0.000 0.277 99 P C -0.403 176.916 177.300 0.033 0.000 1.276 99 P CA -0.682 62.430 63.100 0.020 0.000 0.788 99 P CB 0.658 32.369 31.700 0.018 0.000 1.114 100 S N -0.895 114.824 115.700 0.032 0.000 2.525 100 S HA 0.372 4.842 4.470 -0.000 0.000 0.285 100 S C 1.328 175.958 174.600 0.049 0.000 1.283 100 S CA 0.911 59.137 58.200 0.043 0.000 1.072 100 S CB -0.406 62.816 63.200 0.037 0.000 0.867 100 S HN 0.956 nan 8.310 nan 0.000 0.492 101 G N 2.139 110.979 108.800 0.067 0.000 2.231 101 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.206 101 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.206 101 G C 0.566 175.508 174.900 0.070 0.000 0.996 101 G CA 0.206 45.342 45.100 0.060 0.000 0.645 101 G HN 1.048 nan 8.290 nan 0.000 0.498 102 T N -3.360 111.245 114.554 0.084 0.000 3.228 102 T HA 0.263 4.613 4.350 -0.000 0.000 0.278 102 T C 1.326 176.083 174.700 0.095 0.000 1.014 102 T CA 0.632 62.770 62.100 0.063 0.000 0.904 102 T CB -0.174 68.712 68.868 0.029 0.000 1.110 102 T HN 0.503 nan 8.240 nan 0.000 0.541 103 W N 1.317 122.595 121.300 -0.036 0.000 2.292 103 W HA -0.139 4.521 4.660 -0.000 0.000 0.304 103 W C 1.167 177.668 176.519 -0.031 0.000 1.228 103 W CA 0.948 58.274 57.345 -0.032 0.000 1.241 103 W CB -0.271 29.175 29.460 -0.023 0.000 1.142 103 W HN 0.315 nan 8.180 nan 0.000 0.520 104 L N 0.641 121.920 121.223 0.094 0.000 2.395 104 L HA 0.075 4.415 4.340 -0.000 0.000 0.218 104 L C 2.565 179.377 176.870 -0.098 0.000 1.130 104 L CA 1.448 56.266 54.840 -0.036 0.000 0.826 104 L CB -1.861 40.175 42.059 -0.039 0.000 0.941 104 L HN 0.121 nan 8.230 nan 0.000 0.451 105 A N 1.285 124.050 122.820 -0.091 0.000 1.896 105 A HA -0.202 4.118 4.320 -0.000 0.000 0.220 105 A C -0.025 177.510 177.584 -0.083 0.000 1.206 105 A CA 2.290 54.280 52.037 -0.079 0.000 0.647 105 A CB -2.042 16.925 19.000 -0.055 0.000 0.828 105 A HN 0.383 nan 8.150 nan 0.000 0.455 106 P HA -0.108 nan 4.420 nan 0.000 0.219 106 P C 1.581 178.818 177.300 -0.106 0.000 1.146 106 P CA 1.493 64.520 63.100 -0.121 0.000 0.808 106 P CB -0.365 31.230 31.700 -0.174 0.000 0.779 107 V N -0.012 119.841 119.914 -0.103 0.000 2.324 107 V HA -0.251 3.869 4.120 -0.000 0.000 0.250 107 V C 2.644 178.683 176.094 -0.091 0.000 1.060 107 V CA 1.641 63.900 62.300 -0.068 0.000 1.042 107 V CB -1.350 30.517 31.823 0.074 0.000 0.650 107 V HN 0.018 nan 8.190 nan 0.000 0.450 108 L N -0.022 121.182 121.223 -0.031 0.000 2.043 108 L HA -0.204 4.136 4.340 -0.000 0.000 0.212 108 L C 2.438 179.336 176.870 0.047 0.000 1.075 108 L CA 1.862 56.696 54.840 -0.011 0.000 0.752 108 L CB -1.098 40.992 42.059 0.051 0.000 0.891 108 L HN 0.455 nan 8.230 nan 0.000 0.432 109 E N -1.112 119.100 120.200 0.021 0.000 2.012 109 E HA -0.203 4.147 4.350 -0.000 0.000 0.197 109 E C 2.165 178.750 176.600 -0.024 0.000 1.007 109 E CA 1.152 57.569 56.400 0.028 0.000 0.816 109 E CB -0.717 28.982 29.700 -0.001 0.000 0.762 109 E HN 0.547 nan 8.360 nan 0.000 0.451 110 G N 1.655 110.406 108.800 -0.081 0.000 2.574 110 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.220 110 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.220 110 G C 1.548 176.329 174.900 -0.199 0.000 1.173 110 G CA 1.185 46.215 45.100 -0.117 0.000 0.772 110 G HN 0.126 nan 8.290 nan 0.000 0.585 111 L N -0.573 120.445 121.223 -0.342 0.000 1.994 111 L HA 0.019 4.359 4.340 -0.000 0.000 0.208 111 L C 2.697 179.161 176.870 -0.677 0.000 1.071 111 L CA 1.621 56.039 54.840 -0.703 0.000 0.745 111 L CB -0.922 40.543 42.059 -0.989 0.000 0.892 111 L HN 0.320 nan 8.230 nan 0.000 0.431 112 Y N 0.028 120.167 120.300 -0.268 0.000 2.181 112 Y HA -0.069 4.481 4.550 -0.000 0.000 0.288 112 Y C 2.530 178.459 175.900 0.048 0.000 1.146 112 Y CA 1.391 59.485 58.100 -0.010 0.000 1.164 112 Y CB -1.309 37.185 38.460 0.057 0.000 0.982 112 Y HN 0.275 nan 8.280 nan 0.000 0.515 113 G N -0.175 108.703 108.800 0.129 0.000 2.505 113 G HA2 -0.378 3.582 3.960 -0.000 0.000 0.220 113 G HA3 -0.378 3.582 3.960 -0.000 0.000 0.220 113 G C 1.752 176.708 174.900 0.095 0.000 1.145 113 G CA 1.562 46.724 45.100 0.103 0.000 0.761 113 G HN 0.271 nan 8.290 nan 0.000 0.571 114 R N -0.805 119.704 120.500 0.015 0.000 2.066 114 R HA 0.029 4.369 4.340 -0.000 0.000 0.224 114 R C 2.213 178.623 176.300 0.184 0.000 1.122 114 R CA 0.992 57.116 56.100 0.041 0.000 0.974 114 R CB -0.821 29.442 30.300 -0.062 0.000 0.871 114 R HN 0.388 nan 8.270 nan 0.000 0.435 115 W N 0.069 121.376 121.300 0.012 0.000 2.350 115 W HA -0.082 4.578 4.660 -0.000 0.000 0.289 115 W C 1.979 178.540 176.519 0.071 0.000 1.215 115 W CA 0.891 58.248 57.345 0.021 0.000 1.236 115 W CB -0.710 28.747 29.460 -0.004 0.000 1.130 115 W HN 0.020 nan 8.180 nan 0.000 0.541 116 V N -0.863 119.265 119.914 0.357 0.000 2.426 116 V HA -0.184 3.936 4.120 -0.000 0.000 0.242 116 V C 2.184 178.409 176.094 0.220 0.000 1.036 116 V CA 2.075 64.540 62.300 0.276 0.000 1.044 116 V CB -1.111 30.890 31.823 0.296 0.000 0.688 116 V HN 0.002 nan 8.190 nan 0.000 0.462 117 T N 0.932 115.608 114.554 0.204 0.000 2.665 117 T HA -0.249 4.101 4.350 -0.000 0.000 0.268 117 T C 2.124 176.896 174.700 0.119 0.000 1.035 117 T CA 2.167 64.360 62.100 0.154 0.000 1.151 117 T CB -0.468 68.478 68.868 0.129 0.000 0.862 117 T HN 0.712 nan 8.240 nan 0.000 0.438 118 S N 0.787 116.561 115.700 0.123 0.000 2.428 118 S HA -0.174 4.296 4.470 -0.000 0.000 0.240 118 S C 1.079 175.727 174.600 0.081 0.000 1.036 118 S CA 0.887 59.146 58.200 0.097 0.000 1.009 118 S CB -0.517 62.751 63.200 0.113 0.000 0.803 118 S HN 0.368 nan 8.310 nan 0.000 0.486 119 Q N 1.772 121.630 119.800 0.097 0.000 2.364 119 Q HA 0.618 4.958 4.340 -0.000 0.000 0.267 119 Q C -0.224 175.819 176.000 0.072 0.000 0.999 119 Q CA 0.446 56.296 55.803 0.079 0.000 0.886 119 Q CB 0.882 29.677 28.738 0.095 0.000 1.243 119 Q HN 0.515 nan 8.270 nan 0.000 0.415 120 A N 2.364 125.217 122.820 0.056 0.000 2.395 120 A HA 0.485 4.805 4.320 -0.000 0.000 0.286 120 A C 1.161 178.792 177.584 0.080 0.000 1.193 120 A CA 0.402 52.474 52.037 0.058 0.000 0.852 120 A CB -0.838 18.185 19.000 0.039 0.000 1.118 120 A HN 1.141 nan 8.150 nan 0.000 0.524 121 G N 1.578 110.462 108.800 0.141 0.000 2.196 121 G HA2 0.008 3.968 3.960 -0.000 0.000 0.268 121 G HA3 0.008 3.968 3.960 -0.000 0.000 0.268 121 G C 0.643 175.568 174.900 0.042 0.000 0.975 121 G CA 0.558 45.804 45.100 0.244 0.000 0.648 121 G HN 2.184 nan 8.290 nan 0.000 0.538 122 A N 0.859 123.693 122.820 0.022 0.000 2.410 122 A HA 0.600 4.920 4.320 -0.000 0.000 0.292 122 A C 0.296 177.839 177.584 -0.068 0.000 1.232 122 A CA -0.414 51.590 52.037 -0.054 0.000 0.893 122 A CB -0.191 18.880 19.000 0.118 0.000 1.131 122 A HN 0.488 nan 8.150 nan 0.000 0.530 123 F N 2.127 121.645 119.950 -0.719 0.000 2.602 123 F HA 0.148 4.675 4.527 -0.000 0.000 0.385 123 F C 1.656 177.266 175.800 -0.318 0.000 1.063 123 F CA 0.285 57.942 58.000 -0.571 0.000 1.233 123 F CB 0.256 38.836 39.000 -0.700 0.000 1.067 123 F HN 0.638 nan 8.300 nan 0.000 0.564 124 G N 2.041 110.875 108.800 0.057 0.000 2.916 124 G HA2 -0.151 3.809 3.960 -0.000 0.000 0.205 124 G HA3 -0.151 3.809 3.960 -0.000 0.000 0.205 124 G C 0.745 175.676 174.900 0.051 0.000 1.163 124 G CA 0.172 45.308 45.100 0.060 0.000 0.821 124 G HN 0.539 nan 8.290 nan 0.000 0.515 125 D N -1.193 119.237 120.400 0.049 0.000 2.360 125 D HA 0.102 4.742 4.640 -0.000 0.000 0.210 125 D C 0.061 176.500 176.300 0.231 0.000 1.047 125 D CA -0.324 53.728 54.000 0.086 0.000 0.854 125 D CB 0.179 40.998 40.800 0.031 0.000 0.936 125 D HN 0.160 nan 8.370 nan 0.000 0.514 126 Y N 1.135 121.530 120.300 0.159 0.000 2.544 126 Y HA 0.141 4.691 4.550 -0.000 0.000 0.330 126 Y C 0.983 176.937 175.900 0.089 0.000 1.136 126 Y CA -0.779 57.394 58.100 0.123 0.000 1.417 126 Y CB -0.080 38.453 38.460 0.121 0.000 1.229 126 Y HN -0.278 nan 8.280 nan 0.000 0.532 127 V N 4.010 124.056 119.914 0.220 0.000 3.406 127 V HA 0.563 4.683 4.120 -0.000 0.000 0.305 127 V C -0.358 175.787 176.094 0.086 0.000 1.136 127 V CA -0.860 61.516 62.300 0.126 0.000 1.011 127 V CB 2.286 34.162 31.823 0.089 0.000 1.221 127 V HN 0.412 nan 8.190 nan 0.000 0.454 128 V N 0.339 120.292 119.914 0.064 0.000 2.735 128 V HA 0.650 4.770 4.120 -0.000 0.000 0.310 128 V C -0.581 175.540 176.094 0.044 0.000 1.061 128 V CA -0.307 62.024 62.300 0.052 0.000 0.913 128 V CB 2.346 34.201 31.823 0.054 0.000 1.005 128 V HN 0.986 nan 8.190 nan 0.000 0.428 129 T N 3.755 118.344 114.554 0.059 0.000 3.011 129 T HA 0.420 4.770 4.350 -0.000 0.000 0.303 129 T C -0.413 174.337 174.700 0.082 0.000 0.997 129 T CA -0.646 61.488 62.100 0.057 0.000 1.007 129 T CB 1.420 70.317 68.868 0.047 0.000 1.017 129 T HN 0.776 nan 8.240 nan 0.000 0.443 130 R N 1.936 122.464 120.500 0.048 0.000 2.641 130 R HA 0.442 4.782 4.340 -0.000 0.000 0.269 130 R C -0.706 175.635 176.300 0.068 0.000 1.074 130 R CA -0.150 55.978 56.100 0.047 0.000 1.133 130 R CB 0.456 30.764 30.300 0.014 0.000 1.029 130 R HN 0.631 nan 8.270 nan 0.000 0.488 131 D N 1.723 122.174 120.400 0.085 0.000 2.481 131 D HA 0.278 4.917 4.640 -0.000 0.000 0.244 131 D C -1.373 174.962 176.300 0.059 0.000 1.057 131 D CA -0.642 53.419 54.000 0.102 0.000 0.848 131 D CB 1.954 42.889 40.800 0.224 0.000 1.388 131 D HN 0.244 nan 8.370 nan 0.000 0.475 132 V N 3.789 123.726 119.914 0.039 0.000 2.666 132 V HA 0.180 4.299 4.120 -0.000 0.000 0.306 132 V C -0.215 175.892 176.094 0.021 0.000 1.156 132 V CA -0.180 62.136 62.300 0.028 0.000 1.274 132 V CB 0.759 32.592 31.823 0.016 0.000 1.536 132 V HN 0.567 nan 8.190 nan 0.000 0.640 133 D N 1.864 122.284 120.400 0.033 0.000 2.201 133 D HA 0.148 4.788 4.640 -0.000 0.000 0.209 133 D C 1.797 178.117 176.300 0.034 0.000 0.961 133 D CA 1.222 55.237 54.000 0.024 0.000 0.861 133 D CB 0.276 41.087 40.800 0.019 0.000 0.997 133 D HN 0.496 nan 8.370 nan 0.000 0.486 134 A N 0.494 123.346 122.820 0.053 0.000 2.833 134 A HA 0.447 4.767 4.320 -0.000 0.000 0.293 134 A C 0.117 177.719 177.584 0.031 0.000 1.338 134 A CA 0.069 52.133 52.037 0.044 0.000 0.959 134 A CB -0.683 18.352 19.000 0.057 0.000 1.094 134 A HN 0.115 nan 8.150 nan 0.000 0.569 140 V N 3.098 123.021 119.914 0.014 0.000 2.628 140 V HA 0.626 4.746 4.120 -0.000 0.000 0.306 140 V C -2.040 174.065 176.094 0.018 0.000 1.045 140 V CA -1.690 60.620 62.300 0.015 0.000 0.905 140 V CB 1.882 33.714 31.823 0.016 0.000 0.997 140 V HN 0.890 nan 8.190 nan 0.000 0.436 141 P HA 0.065 nan 4.420 nan 0.000 0.266 141 P C 0.549 177.864 177.300 0.025 0.000 1.186 141 P CA -0.079 63.034 63.100 0.021 0.000 0.767 141 P CB 0.468 32.181 31.700 0.022 0.000 0.820 142 R N 2.179 122.693 120.500 0.023 0.000 2.113 142 R HA -0.204 4.136 4.340 -0.000 0.000 0.244 142 R C 1.542 177.860 176.300 0.030 0.000 1.142 142 R CA 1.955 58.070 56.100 0.025 0.000 0.953 142 R CB -0.601 29.712 30.300 0.023 0.000 0.860 142 R HN 0.454 nan 8.270 nan 0.000 0.438 143 Q N -0.164 119.656 119.800 0.034 0.000 2.365 143 Q HA 0.112 4.451 4.340 -0.000 0.000 0.203 143 Q C -0.255 175.791 176.000 0.077 0.000 0.929 143 Q CA 0.383 56.212 55.803 0.045 0.000 0.948 143 Q CB 0.516 29.278 28.738 0.039 0.000 1.043 143 Q HN 0.198 nan 8.270 nan 0.000 0.505 144 T N 2.190 116.783 114.554 0.065 0.000 2.817 144 T HA 0.351 4.701 4.350 -0.000 0.000 0.293 144 T C 0.168 174.909 174.700 0.067 0.000 0.964 144 T CA -0.178 61.970 62.100 0.080 0.000 1.085 144 T CB 0.849 69.746 68.868 0.049 0.000 0.921 144 T HN -0.045 nan 8.240 nan 0.000 0.502 145 I N 4.042 124.667 120.570 0.091 0.000 2.433 145 I HA 0.478 4.648 4.170 -0.000 0.000 0.292 145 I C 0.031 176.160 176.117 0.020 0.000 1.001 145 I CA -1.064 60.265 61.300 0.047 0.000 1.119 145 I CB 1.500 39.514 38.000 0.023 0.000 1.289 145 I HN 0.575 nan 8.210 nan 0.000 0.438 146 I N 6.413 126.977 120.570 -0.009 0.000 2.441 146 I HA 0.537 4.707 4.170 -0.000 0.000 0.295 146 I C -0.257 175.811 176.117 -0.081 0.000 0.994 146 I CA -0.415 60.846 61.300 -0.066 0.000 1.144 146 I CB 1.770 39.750 38.000 -0.033 0.000 1.314 146 I HN 0.425 nan 8.210 nan 0.000 0.445 147 M N 5.103 124.578 119.600 -0.208 0.000 2.520 147 M HA 0.461 4.941 4.480 -0.000 0.000 0.283 147 M C -1.707 174.392 176.300 -0.335 0.000 1.237 147 M CA -0.529 54.684 55.300 -0.146 0.000 0.885 147 M CB 2.878 35.412 32.600 -0.109 0.000 1.727 147 M HN 0.274 nan 8.290 nan 0.000 0.468 148 Y N 1.248 121.502 120.300 -0.076 0.000 2.446 148 Y HA 0.684 5.234 4.550 -0.000 0.000 0.345 148 Y C -0.521 175.310 175.900 -0.116 0.000 0.984 148 Y CA -0.670 57.370 58.100 -0.100 0.000 1.058 148 Y CB 2.057 40.466 38.460 -0.086 0.000 1.220 148 Y HN 0.496 nan 8.280 nan 0.000 0.455 149 M N 5.382 124.948 119.600 -0.055 0.000 2.134 149 M HA 0.515 4.995 4.480 -0.000 0.000 0.310 149 M C -0.898 175.157 176.300 -0.408 0.000 0.966 149 M CA -0.618 54.574 55.300 -0.180 0.000 0.922 149 M CB 1.690 34.174 32.600 -0.193 0.000 1.537 149 M HN 0.645 nan 8.290 nan 0.000 0.424 150 R N 2.032 122.375 120.500 -0.260 0.000 2.795 150 R HA 0.701 5.041 4.340 -0.000 0.000 0.275 150 R C -1.275 175.068 176.300 0.071 0.000 0.981 150 R CA -0.825 55.153 56.100 -0.204 0.000 0.917 150 R CB 1.856 32.123 30.300 -0.055 0.000 1.202 150 R HN 0.500 nan 8.270 nan 0.000 0.469 151 V N 1.908 122.020 119.914 0.331 0.000 2.715 151 V HA 0.327 4.447 4.120 -0.000 0.000 0.299 151 V C -0.271 175.945 176.094 0.202 0.000 1.054 151 V CA -0.014 62.539 62.300 0.422 0.000 1.077 151 V CB 0.876 32.974 31.823 0.459 0.000 0.972 151 V HN 0.883 nan 8.190 nan 0.000 0.484 152 R N 3.913 124.510 120.500 0.161 0.000 2.740 152 R HA 0.624 4.964 4.340 -0.000 0.000 0.282 152 R C -0.569 175.780 176.300 0.082 0.000 0.969 152 R CA 0.037 56.194 56.100 0.096 0.000 0.918 152 R CB 2.091 32.435 30.300 0.072 0.000 1.175 152 R HN 0.825 nan 8.270 nan 0.000 0.464 153 S N 1.915 117.649 115.700 0.056 0.000 2.567 153 S HA 0.222 4.692 4.470 -0.000 0.000 0.262 153 S C -0.489 174.127 174.600 0.026 0.000 1.237 153 S CA -0.249 57.973 58.200 0.037 0.000 1.093 153 S CB 0.527 63.744 63.200 0.027 0.000 1.095 153 S HN 0.777 nan 8.310 nan 0.000 0.489 154 S N 0.858 116.574 115.700 0.026 0.000 3.581 154 S HA 0.009 4.479 4.470 -0.000 0.000 0.354 154 S C 0.741 175.349 174.600 0.014 0.000 1.059 154 S CA 0.626 58.837 58.200 0.018 0.000 1.060 154 S CB -2.628 60.578 63.200 0.011 0.000 0.908 154 S HN 2.533 nan 8.310 nan 0.000 0.475 155 A N 0.000 122.829 122.820 0.016 0.000 2.254 155 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 155 A CA 0.000 52.043 52.037 0.011 0.000 0.836 155 A CB 0.000 19.004 19.000 0.007 0.000 0.831 155 A HN 0.000 nan 8.150 nan 0.000 0.486