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 3c1l_1_G DATA FIRST_RESID 2 DATA SEQUENCE TGKISALDLX XGELSEPTKA YFAKCEEKLG LVPNVLKAYA FDDKKLRAFT DATA SEQUENCE DIYNDLXLGE SGLSKLDREX IAVAVSSINH CYYCLTAHGA AVRQLSGDPA DATA SEQUENCE LGEXLVXNFR AADLSPRQTA XLEFAVKLTE EPAKIVEADR AALRKAGFSD DATA SEQUENCE RDIWDIASTA AFFNXSNRVA AAIDXRPNDE YHAXAR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.733 174.700 0.055 0.000 1.109 2 T CA 0.000 62.133 62.100 0.055 0.000 1.349 2 T CB 0.000 68.891 68.868 0.038 0.000 0.612 3 G N 2.171 110.996 108.800 0.042 0.000 3.026 3 G HA2 0.267 4.227 3.960 0.000 0.000 0.208 3 G HA3 0.267 4.227 3.960 0.000 0.000 0.208 3 G C 0.318 175.242 174.900 0.041 0.000 1.169 3 G CA 0.083 45.205 45.100 0.037 0.000 0.788 3 G HN 0.458 nan 8.290 nan 0.000 0.533 4 K N -0.268 120.163 120.400 0.052 0.000 2.221 4 K HA 0.447 4.767 4.320 0.000 0.000 0.243 4 K C 0.506 177.144 176.600 0.063 0.000 0.968 4 K CA -1.083 55.233 56.287 0.048 0.000 0.846 4 K CB 2.005 34.530 32.500 0.042 0.000 1.141 4 K HN -0.242 nan 8.250 nan 0.000 0.434 5 I N 0.325 120.925 120.570 0.050 0.000 2.480 5 I HA -0.099 4.072 4.170 0.000 0.000 0.251 5 I C 1.144 177.292 176.117 0.052 0.000 1.124 5 I CA 1.194 62.527 61.300 0.054 0.000 1.444 5 I CB -0.822 37.197 38.000 0.033 0.000 1.098 5 I HN 0.778 nan 8.210 nan 0.000 0.428 6 S N -1.007 114.713 115.700 0.032 0.000 2.703 6 S HA 0.597 5.067 4.470 0.000 0.000 0.273 6 S C 0.209 174.817 174.600 0.012 0.000 1.178 6 S CA -0.090 58.124 58.200 0.023 0.000 0.838 6 S CB 1.382 64.572 63.200 -0.017 0.000 1.178 6 S HN 0.039 nan 8.310 nan 0.000 0.494 7 A N -0.163 122.659 122.820 0.004 0.000 2.218 7 A HA 0.485 4.805 4.320 0.000 0.000 0.209 7 A C 0.578 178.145 177.584 -0.028 0.000 1.168 7 A CA 0.037 52.071 52.037 -0.005 0.000 0.804 7 A CB -0.664 18.336 19.000 0.000 0.000 0.834 7 A HN 0.623 nan 8.150 nan 0.000 0.482 8 L N 0.257 121.451 121.223 -0.048 0.000 2.357 8 L HA 0.271 4.611 4.340 0.000 0.000 0.273 8 L C -0.395 176.428 176.870 -0.079 0.000 1.080 8 L CA -0.736 54.058 54.840 -0.077 0.000 0.803 8 L CB 1.051 43.040 42.059 -0.117 0.000 1.174 8 L HN 0.082 nan 8.230 nan 0.000 0.443 9 D N 3.660 124.008 120.400 -0.086 0.000 2.468 9 D HA 0.423 5.063 4.640 0.000 0.000 0.218 9 D C -0.571 175.652 176.300 -0.128 0.000 1.155 9 D CA 0.076 54.027 54.000 -0.080 0.000 0.924 9 D CB 0.283 41.047 40.800 -0.061 0.000 1.029 9 D HN 0.264 nan 8.370 nan 0.000 0.515 14 E N -0.285 119.938 120.200 0.038 0.000 2.410 14 E HA 0.613 4.963 4.350 0.000 0.000 0.255 14 E C 0.695 177.322 176.600 0.044 0.000 1.194 14 E CA -0.214 56.211 56.400 0.041 0.000 0.955 14 E CB 0.024 29.742 29.700 0.029 0.000 0.988 14 E HN 0.687 nan 8.360 nan 0.000 0.461 15 L N 0.885 122.135 121.223 0.046 0.000 2.474 15 L HA 0.259 4.599 4.340 0.000 0.000 0.259 15 L C 1.413 178.272 176.870 -0.018 0.000 1.232 15 L CA -0.181 54.667 54.840 0.014 0.000 0.821 15 L CB 0.722 42.778 42.059 -0.005 0.000 1.108 15 L HN 0.822 nan 8.230 nan 0.000 0.495 16 S N -0.280 115.389 115.700 -0.053 0.000 2.600 16 S HA 0.091 4.561 4.470 0.000 0.000 0.265 16 S C 0.799 175.359 174.600 -0.066 0.000 1.325 16 S CA -0.711 57.456 58.200 -0.054 0.000 1.002 16 S CB 1.159 64.319 63.200 -0.067 0.000 0.921 16 S HN 0.569 nan 8.310 nan 0.000 0.554 17 E N 1.128 121.300 120.200 -0.046 0.000 2.072 17 E HA -0.032 4.318 4.350 0.000 0.000 0.191 17 E C -0.594 175.974 176.600 -0.053 0.000 0.985 17 E CA 1.185 57.561 56.400 -0.039 0.000 0.801 17 E CB -2.030 27.658 29.700 -0.021 0.000 0.750 17 E HN 0.566 nan 8.360 nan 0.000 0.452 18 P HA -0.100 nan 4.420 nan 0.000 0.216 18 P C 1.432 178.668 177.300 -0.108 0.000 1.153 18 P CA 1.618 64.678 63.100 -0.066 0.000 0.858 18 P CB -0.113 31.541 31.700 -0.077 0.000 0.789 19 T N -0.490 113.942 114.554 -0.202 0.000 2.777 19 T HA -0.106 4.244 4.350 0.000 0.000 0.266 19 T C 1.662 176.041 174.700 -0.536 0.000 1.040 19 T CA 1.212 63.055 62.100 -0.428 0.000 1.141 19 T CB -0.456 68.122 68.868 -0.484 0.000 0.868 19 T HN 0.226 nan 8.240 nan 0.000 0.444 20 K N 1.276 121.510 120.400 -0.278 0.000 2.032 20 K HA -0.050 4.270 4.320 0.000 0.000 0.209 20 K C 2.713 179.303 176.600 -0.016 0.000 1.048 20 K CA 1.324 57.547 56.287 -0.106 0.000 0.927 20 K CB -0.396 32.091 32.500 -0.021 0.000 0.712 20 K HN 0.285 nan 8.250 nan 0.000 0.441 21 A N 1.028 123.842 122.820 -0.011 0.000 1.883 21 A HA -0.240 4.081 4.320 0.000 0.000 0.217 21 A C 2.122 179.755 177.584 0.082 0.000 1.186 21 A CA 1.647 53.705 52.037 0.035 0.000 0.624 21 A CB -0.919 18.099 19.000 0.030 0.000 0.822 21 A HN 0.460 nan 8.150 nan 0.000 0.444 22 Y N -0.637 119.627 120.300 -0.059 0.000 2.181 22 Y HA -0.196 4.354 4.550 0.000 0.000 0.288 22 Y C 1.911 177.909 175.900 0.164 0.000 1.146 22 Y CA 1.751 59.854 58.100 0.005 0.000 1.164 22 Y CB -0.308 38.116 38.460 -0.060 0.000 0.982 22 Y HN 0.276 nan 8.280 nan 0.000 0.515 23 F N -0.134 119.845 119.950 0.048 0.000 2.186 23 F HA -0.042 4.485 4.527 0.000 0.000 0.299 23 F C 2.601 178.359 175.800 -0.070 0.000 1.090 23 F CA 0.615 58.592 58.000 -0.038 0.000 1.307 23 F CB -1.596 37.428 39.000 0.041 0.000 1.019 23 F HN 0.171 nan 8.300 nan 0.000 0.489 24 A N 0.094 123.008 122.820 0.156 0.000 1.902 24 A HA -0.180 4.140 4.320 0.000 0.000 0.217 24 A C 2.427 180.019 177.584 0.012 0.000 1.181 24 A CA 1.378 53.456 52.037 0.068 0.000 0.623 24 A CB -0.527 18.506 19.000 0.055 0.000 0.818 24 A HN 0.127 nan 8.150 nan 0.000 0.443 25 K N -0.459 119.932 120.400 -0.014 0.000 2.009 25 K HA -0.187 4.133 4.320 0.000 0.000 0.210 25 K C 2.194 178.736 176.600 -0.097 0.000 1.049 25 K CA 1.564 57.816 56.287 -0.058 0.000 0.929 25 K CB -0.874 31.578 32.500 -0.081 0.000 0.714 25 K HN 0.566 nan 8.250 nan 0.000 0.440 26 C N 0.829 120.030 119.300 -0.164 0.000 2.376 26 C HA -0.167 4.293 4.460 0.000 0.000 0.275 26 C C 2.767 177.705 174.990 -0.087 0.000 1.200 26 C CA 1.396 60.322 59.018 -0.152 0.000 1.756 26 C CB -0.745 26.899 27.740 -0.160 0.000 2.050 26 C HN 0.605 nan 8.230 nan 0.000 0.460 27 E N 0.766 120.929 120.200 -0.060 0.000 2.118 27 E HA -0.226 4.124 4.350 0.000 0.000 0.195 27 E C 2.081 178.656 176.600 -0.041 0.000 0.992 27 E CA 1.672 58.042 56.400 -0.051 0.000 0.804 27 E CB -0.368 29.316 29.700 -0.027 0.000 0.741 27 E HN 0.662 nan 8.360 nan 0.000 0.458 28 E N 0.174 120.355 120.200 -0.032 0.000 2.070 28 E HA -0.290 4.060 4.350 0.000 0.000 0.197 28 E C 1.934 178.517 176.600 -0.028 0.000 1.004 28 E CA 1.633 58.019 56.400 -0.025 0.000 0.805 28 E CB -0.062 29.627 29.700 -0.019 0.000 0.744 28 E HN 0.172 nan 8.360 nan 0.000 0.451 29 K N -0.441 119.937 120.400 -0.036 0.000 2.242 29 K HA 0.040 4.360 4.320 0.000 0.000 0.200 29 K C 1.883 178.465 176.600 -0.030 0.000 1.050 29 K CA 0.351 56.620 56.287 -0.030 0.000 0.981 29 K CB 0.305 32.786 32.500 -0.033 0.000 0.795 29 K HN 0.142 nan 8.250 nan 0.000 0.477 30 L N -1.287 119.909 121.223 -0.044 0.000 2.672 30 L HA 0.322 4.662 4.340 0.000 0.000 0.236 30 L C 1.097 177.927 176.870 -0.065 0.000 1.092 30 L CA 0.412 55.223 54.840 -0.048 0.000 0.887 30 L CB 0.746 42.771 42.059 -0.056 0.000 1.168 30 L HN 0.469 nan 8.230 nan 0.000 0.502 31 G N 1.629 110.390 108.800 -0.065 0.000 2.179 31 G HA2 -0.255 3.705 3.960 0.000 0.000 0.260 31 G HA3 -0.255 3.705 3.960 0.000 0.000 0.260 31 G C -0.089 174.752 174.900 -0.097 0.000 0.977 31 G CA 0.558 45.616 45.100 -0.070 0.000 0.641 31 G HN 0.306 nan 8.290 nan 0.000 0.533 32 L N -4.168 116.987 121.223 -0.114 0.000 2.869 32 L HA 0.815 5.155 4.340 0.000 0.000 0.265 32 L C -0.569 176.212 176.870 -0.148 0.000 1.011 32 L CA -1.665 53.088 54.840 -0.146 0.000 0.913 32 L CB 1.195 43.124 42.059 -0.218 0.000 1.490 32 L HN 0.304 nan 8.230 nan 0.000 0.410 33 V N 1.131 120.939 119.914 -0.178 0.000 2.311 33 V HA 0.506 4.626 4.120 0.000 0.000 0.275 33 V C -2.152 173.823 176.094 -0.198 0.000 1.022 33 V CA -1.412 60.744 62.300 -0.239 0.000 0.830 33 V CB 0.940 32.512 31.823 -0.418 0.000 1.012 33 V HN 0.692 nan 8.190 nan 0.000 0.452 34 P HA 0.009 nan 4.420 nan 0.000 0.259 34 P C 0.650 177.974 177.300 0.040 0.000 1.163 34 P CA 0.447 63.578 63.100 0.051 0.000 0.760 34 P CB 0.445 32.216 31.700 0.119 0.000 0.762 35 N N 2.339 121.128 118.700 0.149 0.000 2.289 35 N HA -0.117 4.623 4.740 0.000 0.000 0.184 35 N C 1.735 177.277 175.510 0.054 0.000 1.016 35 N CA 0.583 53.698 53.050 0.108 0.000 0.872 35 N CB -0.660 37.953 38.487 0.211 0.000 0.973 35 N HN 0.197 nan 8.380 nan 0.000 0.433 36 V N 1.214 121.164 119.914 0.061 0.000 2.332 36 V HA -0.197 3.923 4.120 0.000 0.000 0.248 36 V C 1.984 178.061 176.094 -0.029 0.000 1.055 36 V CA 1.401 63.627 62.300 -0.123 0.000 1.038 36 V CB -0.265 31.454 31.823 -0.173 0.000 0.651 36 V HN 0.240 nan 8.190 nan 0.000 0.450 37 L N -0.583 120.647 121.223 0.011 0.000 2.093 37 L HA -0.166 4.174 4.340 0.000 0.000 0.208 37 L C 2.643 179.631 176.870 0.196 0.000 1.085 37 L CA 1.885 56.800 54.840 0.125 0.000 0.755 37 L CB -0.658 41.520 42.059 0.198 0.000 0.904 37 L HN 0.283 nan 8.230 nan 0.000 0.435 38 K N 0.218 120.622 120.400 0.006 0.000 2.148 38 K HA -0.068 4.252 4.320 0.000 0.000 0.204 38 K C 2.271 178.950 176.600 0.131 0.000 1.050 38 K CA 1.123 57.451 56.287 0.068 0.000 0.942 38 K CB -0.193 32.275 32.500 -0.054 0.000 0.724 38 K HN 0.260 nan 8.250 nan 0.000 0.446 39 A N 0.585 123.443 122.820 0.064 0.000 1.902 39 A HA -0.157 4.163 4.320 0.000 0.000 0.217 39 A C 1.700 179.297 177.584 0.022 0.000 1.181 39 A CA 1.249 53.292 52.037 0.009 0.000 0.623 39 A CB -0.611 18.319 19.000 -0.116 0.000 0.818 39 A HN 0.286 nan 8.150 nan 0.000 0.443 40 Y N -0.517 119.762 120.300 -0.036 0.000 2.519 40 Y HA 0.191 4.741 4.550 0.000 0.000 0.287 40 Y C 2.580 178.345 175.900 -0.225 0.000 1.128 40 Y CA 0.344 58.346 58.100 -0.164 0.000 1.282 40 Y CB -0.133 38.179 38.460 -0.247 0.000 1.027 40 Y HN 0.327 nan 8.280 nan 0.000 0.551 41 A N 0.277 123.181 122.820 0.140 0.000 2.178 41 A HA -0.183 4.137 4.320 0.000 0.000 0.218 41 A C 1.853 179.455 177.584 0.030 0.000 1.157 41 A CA 1.124 53.227 52.037 0.110 0.000 0.689 41 A CB -1.551 17.640 19.000 0.318 0.000 0.787 41 A HN 0.661 nan 8.150 nan 0.000 0.465 42 F N -0.440 119.539 119.950 0.049 0.000 2.333 42 F HA 0.076 4.603 4.527 0.000 0.000 0.300 42 F C 0.301 176.110 175.800 0.014 0.000 1.083 42 F CA 0.664 58.674 58.000 0.017 0.000 1.395 42 F CB -0.082 38.912 39.000 -0.010 0.000 1.056 42 F HN 0.177 nan 8.300 nan 0.000 0.529 43 D N 0.355 120.342 120.400 -0.688 0.000 2.602 43 D HA 0.113 4.753 4.640 0.000 0.000 0.245 43 D C -0.044 176.095 176.300 -0.269 0.000 1.325 43 D CA -0.365 53.393 54.000 -0.403 0.000 0.952 43 D CB 1.154 41.674 40.800 -0.467 0.000 1.317 43 D HN -0.093 nan 8.370 nan 0.000 0.577 44 D N 2.422 122.732 120.400 -0.149 0.000 2.178 44 D HA -0.120 4.520 4.640 0.000 0.000 0.201 44 D C 1.571 177.811 176.300 -0.100 0.000 0.980 44 D CA 1.050 54.976 54.000 -0.122 0.000 0.842 44 D CB 0.395 41.132 40.800 -0.104 0.000 0.948 44 D HN 0.425 nan 8.370 nan 0.000 0.472 45 K N 0.372 120.723 120.400 -0.082 0.000 2.057 45 K HA -0.079 4.241 4.320 0.000 0.000 0.207 45 K C 2.015 178.596 176.600 -0.032 0.000 1.049 45 K CA 1.007 57.264 56.287 -0.050 0.000 0.931 45 K CB 0.168 32.650 32.500 -0.031 0.000 0.714 45 K HN 0.075 nan 8.250 nan 0.000 0.440 46 K N 0.310 120.685 120.400 -0.042 0.000 2.031 46 K HA -0.105 4.215 4.320 0.000 0.000 0.205 46 K C 2.015 178.649 176.600 0.057 0.000 1.049 46 K CA 0.829 57.140 56.287 0.040 0.000 0.939 46 K CB -0.237 32.280 32.500 0.028 0.000 0.717 46 K HN -0.011 nan 8.250 nan 0.000 0.438 47 L N 1.835 123.064 121.223 0.010 0.000 2.013 47 L HA -0.209 4.131 4.340 0.000 0.000 0.212 47 L C 2.218 179.072 176.870 -0.027 0.000 1.073 47 L CA 1.773 56.600 54.840 -0.022 0.000 0.753 47 L CB -0.352 41.692 42.059 -0.025 0.000 0.890 47 L HN 0.076 nan 8.230 nan 0.000 0.432 48 R N -0.389 120.075 120.500 -0.061 0.000 2.066 48 R HA -0.012 4.328 4.340 0.000 0.000 0.232 48 R C 2.203 178.483 176.300 -0.033 0.000 1.131 48 R CA 1.372 57.428 56.100 -0.074 0.000 0.955 48 R CB -1.151 29.097 30.300 -0.085 0.000 0.851 48 R HN 0.549 nan 8.270 nan 0.000 0.432 49 A N 0.420 123.236 122.820 -0.007 0.000 1.883 49 A HA -0.211 4.109 4.320 0.000 0.000 0.217 49 A C 2.105 179.702 177.584 0.021 0.000 1.186 49 A CA 1.523 53.567 52.037 0.013 0.000 0.624 49 A CB -0.781 18.242 19.000 0.039 0.000 0.822 49 A HN 0.381 nan 8.150 nan 0.000 0.444 50 F N 1.896 121.756 119.950 -0.150 0.000 2.075 50 F HA -0.188 4.339 4.527 0.000 0.000 0.297 50 F C 2.705 178.459 175.800 -0.077 0.000 1.113 50 F CA 2.599 60.483 58.000 -0.193 0.000 1.218 50 F CB -0.743 37.872 39.000 -0.642 0.000 0.984 50 F HN 0.320 nan 8.300 nan 0.000 0.472 51 T N -2.417 112.104 114.554 -0.054 0.000 2.881 51 T HA -0.170 4.180 4.350 0.000 0.000 0.270 51 T C 1.599 176.245 174.700 -0.091 0.000 1.068 51 T CA 1.522 63.576 62.100 -0.078 0.000 1.131 51 T CB -0.648 68.247 68.868 0.044 0.000 0.871 51 T HN 0.259 nan 8.240 nan 0.000 0.479 52 D N 1.267 121.613 120.400 -0.090 0.000 2.103 52 D HA 0.046 4.686 4.640 0.000 0.000 0.199 52 D C 2.201 178.432 176.300 -0.115 0.000 0.978 52 D CA 0.729 54.684 54.000 -0.075 0.000 0.829 52 D CB -0.163 40.604 40.800 -0.054 0.000 0.981 52 D HN 0.356 nan 8.370 nan 0.000 0.464 53 I N 0.100 120.578 120.570 -0.155 0.000 2.252 53 I HA -0.246 3.924 4.170 0.000 0.000 0.245 53 I C 2.338 178.215 176.117 -0.399 0.000 1.102 53 I CA 0.814 61.985 61.300 -0.215 0.000 1.385 53 I CB -0.843 37.077 38.000 -0.133 0.000 1.064 53 I HN 0.048 nan 8.210 nan 0.000 0.414 54 Y N 2.662 122.603 120.300 -0.598 0.000 2.145 54 Y HA -0.263 4.287 4.550 0.000 0.000 0.286 54 Y C 2.481 178.148 175.900 -0.388 0.000 1.145 54 Y CA 1.900 59.589 58.100 -0.685 0.000 1.148 54 Y CB -0.226 37.797 38.460 -0.727 0.000 0.981 54 Y HN 0.185 nan 8.280 nan 0.000 0.507 55 N N 0.341 118.989 118.700 -0.087 0.000 2.142 55 N HA -0.166 4.574 4.740 0.000 0.000 0.186 55 N C 1.536 176.964 175.510 -0.138 0.000 1.023 55 N CA 1.622 54.648 53.050 -0.039 0.000 0.852 55 N CB -0.682 37.827 38.487 0.037 0.000 0.998 55 N HN 0.555 nan 8.380 nan 0.000 0.424 56 D N -0.153 120.153 120.400 -0.155 0.000 2.117 56 D HA -0.085 4.555 4.640 0.000 0.000 0.197 56 D C 0.755 176.949 176.300 -0.176 0.000 0.987 56 D CA 0.513 54.435 54.000 -0.131 0.000 0.829 56 D CB 0.098 40.836 40.800 -0.105 0.000 0.961 56 D HN 0.011 nan 8.370 nan 0.000 0.460 60 G N 0.772 109.535 108.800 -0.061 0.000 2.599 60 G HA2 0.481 4.441 3.960 0.000 0.000 0.264 60 G HA3 0.481 4.441 3.960 0.000 0.000 0.264 60 G C 0.145 175.030 174.900 -0.025 0.000 1.200 60 G CA 0.562 45.638 45.100 -0.039 0.000 0.896 60 G HN 0.157 nan 8.290 nan 0.000 0.536 61 E N -1.374 118.816 120.200 -0.015 0.000 2.392 61 E HA 0.481 4.831 4.350 0.000 0.000 0.264 61 E C 0.292 176.892 176.600 -0.001 0.000 1.024 61 E CA 0.336 56.731 56.400 -0.007 0.000 0.903 61 E CB 0.983 30.679 29.700 -0.007 0.000 0.963 61 E HN 1.213 nan 8.360 nan 0.000 0.432 62 S N -0.146 115.559 115.700 0.008 0.000 2.586 62 S HA 0.537 5.007 4.470 0.000 0.000 0.277 62 S C 0.970 175.589 174.600 0.032 0.000 1.131 62 S CA 0.137 58.350 58.200 0.022 0.000 0.848 62 S CB 1.199 64.408 63.200 0.016 0.000 1.091 62 S HN 1.202 nan 8.310 nan 0.000 0.453 63 G N 1.665 110.496 108.800 0.052 0.000 2.679 63 G HA2 0.160 4.120 3.960 0.000 0.000 0.212 63 G HA3 0.160 4.120 3.960 0.000 0.000 0.212 63 G C 0.285 175.241 174.900 0.093 0.000 1.137 63 G CA 0.371 45.513 45.100 0.070 0.000 0.787 63 G HN 0.585 nan 8.290 nan 0.000 0.534 64 L N 1.968 123.239 121.223 0.079 0.000 2.326 64 L HA 0.336 4.676 4.340 0.000 0.000 0.278 64 L C 1.009 177.903 176.870 0.040 0.000 1.092 64 L CA -0.753 54.131 54.840 0.073 0.000 0.810 64 L CB 1.448 43.528 42.059 0.034 0.000 1.153 64 L HN 0.132 nan 8.230 nan 0.000 0.439 65 S N 2.330 118.054 115.700 0.040 0.000 2.589 65 S HA 0.118 4.588 4.470 0.000 0.000 0.265 65 S C 0.932 175.539 174.600 0.011 0.000 1.342 65 S CA -0.515 57.699 58.200 0.024 0.000 1.005 65 S CB 0.916 64.131 63.200 0.025 0.000 0.909 65 S HN 0.638 nan 8.310 nan 0.000 0.555 66 K N -0.024 120.381 120.400 0.008 0.000 2.097 66 K HA -0.099 4.221 4.320 0.000 0.000 0.206 66 K C 1.956 178.561 176.600 0.008 0.000 1.049 66 K CA 1.010 57.300 56.287 0.005 0.000 0.933 66 K CB -0.679 31.830 32.500 0.014 0.000 0.717 66 K HN 0.509 nan 8.250 nan 0.000 0.442 67 L N 2.485 123.716 121.223 0.013 0.000 2.012 67 L HA -0.193 4.147 4.340 0.000 0.000 0.210 67 L C 1.629 178.499 176.870 -0.001 0.000 1.073 67 L CA 1.940 56.787 54.840 0.011 0.000 0.748 67 L CB -0.646 41.422 42.059 0.016 0.000 0.891 67 L HN 0.116 nan 8.230 nan 0.000 0.431 68 D N -0.408 119.995 120.400 0.006 0.000 2.149 68 D HA -0.231 4.409 4.640 0.000 0.000 0.194 68 D C 2.296 178.574 176.300 -0.035 0.000 1.001 68 D CA 1.597 55.597 54.000 0.000 0.000 0.849 68 D CB -0.062 40.755 40.800 0.029 0.000 0.939 68 D HN 0.437 nan 8.370 nan 0.000 0.449 69 R N 0.365 120.843 120.500 -0.037 0.000 2.073 69 R HA -0.005 4.335 4.340 0.000 0.000 0.229 69 R C 1.232 177.471 176.300 -0.103 0.000 1.120 69 R CA 0.412 56.476 56.100 -0.060 0.000 0.967 69 R CB 0.048 30.320 30.300 -0.048 0.000 0.862 69 R HN 0.195 nan 8.270 nan 0.000 0.436 73 A N 1.036 123.571 122.820 -0.474 0.000 1.908 73 A HA -0.132 4.188 4.320 0.000 0.000 0.218 73 A C 2.149 179.382 177.584 -0.584 0.000 1.181 73 A CA 2.489 53.923 52.037 -1.006 0.000 0.627 73 A CB -0.657 17.337 19.000 -1.675 0.000 0.818 73 A HN 0.225 nan 8.150 nan 0.000 0.445 74 V N -0.408 119.309 119.914 -0.329 0.000 2.323 74 V HA -0.143 3.978 4.120 0.000 0.000 0.244 74 V C 3.038 179.066 176.094 -0.111 0.000 1.041 74 V CA 1.631 63.835 62.300 -0.160 0.000 1.025 74 V CB -1.314 30.462 31.823 -0.078 0.000 0.656 74 V HN 0.610 nan 8.190 nan 0.000 0.451 75 A N 0.122 122.866 122.820 -0.127 0.000 1.892 75 A HA -0.200 4.120 4.320 0.000 0.000 0.218 75 A C 2.406 179.937 177.584 -0.089 0.000 1.188 75 A CA 2.411 54.385 52.037 -0.106 0.000 0.631 75 A CB -0.798 18.047 19.000 -0.258 0.000 0.822 75 A HN 0.334 nan 8.150 nan 0.000 0.447 76 V N -0.321 119.525 119.914 -0.113 0.000 2.358 76 V HA -0.189 3.931 4.120 0.000 0.000 0.246 76 V C 2.729 178.800 176.094 -0.038 0.000 1.047 76 V CA 2.271 64.532 62.300 -0.065 0.000 1.035 76 V CB -0.715 31.094 31.823 -0.024 0.000 0.658 76 V HN 0.559 nan 8.190 nan 0.000 0.452 77 S N -0.432 115.240 115.700 -0.047 0.000 2.423 77 S HA -0.178 4.293 4.470 0.000 0.000 0.231 77 S C 2.180 176.767 174.600 -0.022 0.000 1.014 77 S CA 1.551 59.751 58.200 -0.001 0.000 0.965 77 S CB -0.265 62.940 63.200 0.008 0.000 0.785 77 S HN 0.608 nan 8.310 nan 0.000 0.495 78 S N 1.236 116.904 115.700 -0.052 0.000 2.387 78 S HA 0.066 4.536 4.470 0.000 0.000 0.226 78 S C 1.745 176.205 174.600 -0.233 0.000 1.026 78 S CA 0.564 58.708 58.200 -0.094 0.000 0.972 78 S CB -0.319 62.866 63.200 -0.026 0.000 0.814 78 S HN 0.473 nan 8.310 nan 0.000 0.477 79 I N 2.030 122.515 120.570 -0.142 0.000 2.226 79 I HA -0.130 4.040 4.170 0.000 0.000 0.245 79 I C 1.684 177.693 176.117 -0.180 0.000 1.100 79 I CA 0.981 62.189 61.300 -0.153 0.000 1.374 79 I CB -0.320 37.648 38.000 -0.054 0.000 1.057 79 I HN 0.281 nan 8.210 nan 0.000 0.413 80 N N -0.456 118.190 118.700 -0.089 0.000 2.412 80 N HA -0.062 4.678 4.740 0.000 0.000 0.184 80 N C -0.069 175.507 175.510 0.111 0.000 1.101 80 N CA 0.393 53.454 53.050 0.018 0.000 0.881 80 N CB -0.171 38.342 38.487 0.043 0.000 0.969 80 N HN 0.307 nan 8.380 nan 0.000 0.459 81 H N -1.029 118.083 119.070 0.069 0.000 2.677 81 H HA -0.184 4.372 4.556 0.000 0.000 0.321 81 H C -0.055 175.342 175.328 0.115 0.000 1.171 81 H CA 0.427 56.524 56.048 0.083 0.000 1.139 81 H CB -1.863 27.939 29.762 0.065 0.000 1.515 81 H HN 0.245 nan 8.280 nan 0.000 0.423 82 C N 2.092 121.510 119.300 0.196 0.000 2.227 82 C HA 0.154 4.614 4.460 0.000 0.000 0.333 82 C C 2.066 177.207 174.990 0.251 0.000 1.145 82 C CA -0.580 58.566 59.018 0.213 0.000 1.643 82 C CB -1.422 26.428 27.740 0.182 0.000 2.185 82 C HN 0.585 nan 8.230 nan 0.000 0.497 83 Y N 5.228 125.619 120.300 0.152 0.000 2.114 83 Y HA -0.220 4.330 4.550 0.000 0.000 0.282 83 Y C 1.829 177.803 175.900 0.123 0.000 1.165 83 Y CA 2.721 60.901 58.100 0.134 0.000 1.148 83 Y CB -1.064 37.474 38.460 0.130 0.000 0.972 83 Y HN 0.826 nan 8.280 nan 0.000 0.504 84 Y N -0.186 120.054 120.300 -0.100 0.000 2.097 84 Y HA -0.308 4.242 4.550 0.000 0.000 0.282 84 Y C 2.679 178.513 175.900 -0.110 0.000 1.152 84 Y CA 2.167 60.149 58.100 -0.197 0.000 1.136 84 Y CB -1.004 37.437 38.460 -0.031 0.000 0.975 84 Y HN 0.261 nan 8.280 nan 0.000 0.498 85 C N -0.143 119.308 119.300 0.251 0.000 2.457 85 C HA -0.094 4.366 4.460 0.000 0.000 0.278 85 C C 2.800 177.863 174.990 0.123 0.000 1.309 85 C CA 0.807 60.021 59.018 0.327 0.000 1.735 85 C CB -1.413 26.557 27.740 0.385 0.000 1.992 85 C HN 0.599 nan 8.230 nan 0.000 0.493 86 L N 0.325 121.576 121.223 0.048 0.000 2.042 86 L HA -0.195 4.145 4.340 0.000 0.000 0.210 86 L C 2.700 179.525 176.870 -0.075 0.000 1.076 86 L CA 1.825 56.674 54.840 0.015 0.000 0.749 86 L CB -1.063 41.047 42.059 0.086 0.000 0.893 86 L HN 0.367 nan 8.230 nan 0.000 0.432 87 T N -0.357 114.074 114.554 -0.205 0.000 2.668 87 T HA -0.146 4.205 4.350 0.000 0.000 0.262 87 T C 1.979 176.342 174.700 -0.562 0.000 1.045 87 T CA 1.384 63.279 62.100 -0.341 0.000 1.152 87 T CB -0.259 68.271 68.868 -0.562 0.000 0.864 87 T HN 0.440 nan 8.240 nan 0.000 0.419 88 A N 1.355 123.674 122.820 -0.835 0.000 1.858 88 A HA -0.153 4.167 4.320 0.000 0.000 0.216 88 A C 2.120 179.220 177.584 -0.806 0.000 1.190 88 A CA 1.390 52.673 52.037 -1.256 0.000 0.617 88 A CB -0.759 17.539 19.000 -1.170 0.000 0.827 88 A HN 0.594 nan 8.150 nan 0.000 0.443 89 H N -1.117 117.786 119.070 -0.280 0.000 2.497 89 H HA 0.029 4.585 4.556 0.000 0.000 0.282 89 H C 2.415 177.663 175.328 -0.133 0.000 1.003 89 H CA 0.795 56.751 56.048 -0.154 0.000 1.307 89 H CB -0.390 29.280 29.762 -0.153 0.000 1.437 89 H HN 0.521 nan 8.280 nan 0.000 0.544 90 G N 1.126 109.896 108.800 -0.050 0.000 2.440 90 G HA2 -0.279 3.681 3.960 0.000 0.000 0.218 90 G HA3 -0.279 3.681 3.960 0.000 0.000 0.218 90 G C 1.973 176.846 174.900 -0.045 0.000 1.154 90 G CA 1.208 46.286 45.100 -0.037 0.000 0.767 90 G HN 0.458 nan 8.290 nan 0.000 0.552 91 A N 1.220 123.979 122.820 -0.101 0.000 1.902 91 A HA 0.237 4.557 4.320 0.000 0.000 0.217 91 A C 2.853 180.423 177.584 -0.025 0.000 1.181 91 A CA 2.348 54.356 52.037 -0.047 0.000 0.623 91 A CB -0.892 18.087 19.000 -0.034 0.000 0.818 91 A HN 0.890 nan 8.150 nan 0.000 0.443 92 A N -0.563 122.221 122.820 -0.059 0.000 1.917 92 A HA -0.062 4.258 4.320 0.000 0.000 0.219 92 A C 2.247 179.840 177.584 0.016 0.000 1.182 92 A CA 1.998 54.032 52.037 -0.004 0.000 0.633 92 A CB -0.947 18.061 19.000 0.012 0.000 0.819 92 A HN 0.416 nan 8.150 nan 0.000 0.448 93 V N 0.009 119.928 119.914 0.009 0.000 2.307 93 V HA -0.259 3.861 4.120 0.000 0.000 0.245 93 V C 2.622 178.726 176.094 0.016 0.000 1.045 93 V CA 2.144 64.452 62.300 0.012 0.000 1.024 93 V CB -0.831 30.997 31.823 0.007 0.000 0.651 93 V HN 0.543 nan 8.190 nan 0.000 0.449 94 R N -0.122 120.387 120.500 0.015 0.000 2.083 94 R HA -0.264 4.076 4.340 0.000 0.000 0.237 94 R C 2.381 178.694 176.300 0.022 0.000 1.137 94 R CA 2.013 58.125 56.100 0.020 0.000 0.951 94 R CB -0.412 29.902 30.300 0.024 0.000 0.851 94 R HN 0.466 nan 8.270 nan 0.000 0.434 95 Q N 1.056 120.870 119.800 0.023 0.000 2.046 95 Q HA -0.043 4.297 4.340 0.000 0.000 0.200 95 Q C 1.973 177.987 176.000 0.024 0.000 0.975 95 Q CA 1.408 57.226 55.803 0.025 0.000 0.836 95 Q CB -0.101 28.655 28.738 0.030 0.000 0.896 95 Q HN 0.320 nan 8.270 nan 0.000 0.428 96 L N 0.060 121.298 121.223 0.024 0.000 2.217 96 L HA -0.053 4.287 4.340 0.000 0.000 0.211 96 L C 2.298 179.180 176.870 0.021 0.000 1.107 96 L CA 1.219 56.074 54.840 0.024 0.000 0.783 96 L CB -0.316 41.759 42.059 0.026 0.000 0.919 96 L HN 0.328 nan 8.230 nan 0.000 0.442 97 S N -1.203 114.509 115.700 0.020 0.000 2.458 97 S HA 0.100 4.570 4.470 0.000 0.000 0.223 97 S C 1.674 176.285 174.600 0.018 0.000 1.019 97 S CA 0.443 58.655 58.200 0.019 0.000 0.937 97 S CB 0.333 63.545 63.200 0.020 0.000 0.788 97 S HN 0.448 nan 8.310 nan 0.000 0.511 98 G N 1.325 110.137 108.800 0.019 0.000 2.155 98 G HA2 -0.242 3.718 3.960 0.000 0.000 0.257 98 G HA3 -0.242 3.718 3.960 0.000 0.000 0.257 98 G C -0.271 174.640 174.900 0.018 0.000 0.983 98 G CA 0.387 45.497 45.100 0.017 0.000 0.676 98 G HN 0.703 nan 8.290 nan 0.000 0.528 99 D N -0.443 119.969 120.400 0.019 0.000 2.420 99 D HA 0.525 5.165 4.640 0.000 0.000 0.255 99 D C -0.906 175.407 176.300 0.022 0.000 1.185 99 D CA -2.206 51.806 54.000 0.020 0.000 0.904 99 D CB 1.447 42.259 40.800 0.021 0.000 1.102 99 D HN 0.051 nan 8.370 nan 0.000 0.534 100 P HA -0.066 nan 4.420 nan 0.000 0.217 100 P C 1.128 178.444 177.300 0.027 0.000 1.150 100 P CA 1.069 64.184 63.100 0.025 0.000 0.832 100 P CB 0.294 32.009 31.700 0.025 0.000 0.787 101 A N -0.545 122.290 122.820 0.025 0.000 1.933 101 A HA -0.180 4.140 4.320 0.000 0.000 0.218 101 A C 2.119 179.721 177.584 0.029 0.000 1.175 101 A CA 1.359 53.411 52.037 0.025 0.000 0.628 101 A CB -1.635 17.378 19.000 0.022 0.000 0.814 101 A HN 0.153 nan 8.150 nan 0.000 0.444 102 L N 0.214 121.454 121.223 0.029 0.000 2.012 102 L HA -0.073 4.267 4.340 0.000 0.000 0.210 102 L C 2.417 179.308 176.870 0.035 0.000 1.073 102 L CA 2.394 57.254 54.840 0.034 0.000 0.748 102 L CB -1.106 40.972 42.059 0.031 0.000 0.891 102 L HN 0.307 nan 8.230 nan 0.000 0.431 103 G N -0.887 107.931 108.800 0.030 0.000 2.440 103 G HA2 -0.168 3.792 3.960 0.000 0.000 0.218 103 G HA3 -0.168 3.792 3.960 0.000 0.000 0.218 103 G C 0.902 175.822 174.900 0.034 0.000 1.154 103 G CA 0.377 45.493 45.100 0.027 0.000 0.767 103 G HN 0.408 nan 8.290 nan 0.000 0.552 110 F N 2.682 122.628 119.950 -0.007 0.000 2.307 110 F HA 0.026 4.553 4.527 0.000 0.000 0.301 110 F C 1.550 177.353 175.800 0.004 0.000 1.076 110 F CA 0.848 58.847 58.000 -0.002 0.000 1.383 110 F CB -0.053 38.944 39.000 -0.006 0.000 1.055 110 F HN 0.288 nan 8.300 nan 0.000 0.526 111 R N 0.779 120.814 120.500 -0.776 0.000 2.285 111 R HA 0.069 4.409 4.340 0.000 0.000 0.213 111 R C 2.283 178.468 176.300 -0.193 0.000 1.068 111 R CA 0.746 56.528 56.100 -0.531 0.000 1.004 111 R CB -0.489 29.481 30.300 -0.550 0.000 0.873 111 R HN 0.486 nan 8.270 nan 0.000 0.467 112 A N 1.046 123.792 122.820 -0.124 0.000 2.123 112 A HA 0.266 4.586 4.320 0.000 0.000 0.214 112 A C 1.087 178.666 177.584 -0.007 0.000 1.152 112 A CA 0.374 52.380 52.037 -0.050 0.000 0.728 112 A CB 0.043 19.022 19.000 -0.034 0.000 0.814 112 A HN 0.298 nan 8.150 nan 0.000 0.464 113 A N 0.512 123.345 122.820 0.022 0.000 2.407 113 A HA 0.416 4.736 4.320 0.000 0.000 0.248 113 A C -0.613 177.001 177.584 0.050 0.000 1.082 113 A CA -0.229 51.840 52.037 0.054 0.000 0.785 113 A CB 0.152 19.212 19.000 0.101 0.000 1.020 113 A HN 0.298 nan 8.150 nan 0.000 0.489 114 D N 2.535 122.961 120.400 0.043 0.000 2.557 114 D HA 0.336 4.976 4.640 0.000 0.000 0.236 114 D C -0.429 175.898 176.300 0.046 0.000 1.154 114 D CA 0.372 54.394 54.000 0.037 0.000 0.985 114 D CB 0.384 41.199 40.800 0.025 0.000 1.010 114 D HN 0.364 nan 8.370 nan 0.000 0.516 115 L N 0.818 122.079 121.223 0.065 0.000 2.360 115 L HA 0.268 4.608 4.340 0.000 0.000 0.271 115 L C 1.296 178.203 176.870 0.061 0.000 1.057 115 L CA -0.752 54.132 54.840 0.074 0.000 0.803 115 L CB 1.492 43.620 42.059 0.115 0.000 1.207 115 L HN 0.163 nan 8.230 nan 0.000 0.445 116 S N 1.215 116.946 115.700 0.051 0.000 2.608 116 S HA 0.220 4.690 4.470 0.000 0.000 0.261 116 S C -1.951 172.678 174.600 0.048 0.000 1.314 116 S CA -0.945 57.276 58.200 0.036 0.000 0.992 116 S CB 0.873 64.085 63.200 0.019 0.000 0.935 116 S HN 0.420 nan 8.310 nan 0.000 0.564 117 P HA -0.081 nan 4.420 nan 0.000 0.216 117 P C 1.738 179.068 177.300 0.050 0.000 1.153 117 P CA 0.922 64.046 63.100 0.039 0.000 0.848 117 P CB -0.036 31.672 31.700 0.014 0.000 0.787 118 R N 0.297 120.802 120.500 0.007 0.000 2.083 118 R HA -0.189 4.151 4.340 0.000 0.000 0.237 118 R C 2.190 178.595 176.300 0.175 0.000 1.137 118 R CA 1.871 57.964 56.100 -0.011 0.000 0.951 118 R CB -0.579 29.625 30.300 -0.159 0.000 0.851 118 R HN 0.240 nan 8.270 nan 0.000 0.434 119 Q N -0.973 118.903 119.800 0.127 0.000 2.167 119 Q HA -0.090 4.250 4.340 0.000 0.000 0.202 119 Q C 1.937 178.003 176.000 0.111 0.000 0.970 119 Q CA 1.969 57.850 55.803 0.130 0.000 0.855 119 Q CB 0.105 28.894 28.738 0.085 0.000 0.911 119 Q HN 0.385 nan 8.270 nan 0.000 0.438 120 T N 1.009 115.639 114.554 0.127 0.000 2.770 120 T HA -0.003 4.347 4.350 0.000 0.000 0.263 120 T C 1.008 175.792 174.700 0.139 0.000 1.039 120 T CA 0.645 62.836 62.100 0.152 0.000 1.142 120 T CB -0.302 68.659 68.868 0.155 0.000 0.868 120 T HN 0.387 nan 8.240 nan 0.000 0.435 124 E N 0.815 120.972 120.200 -0.072 0.000 2.085 124 E HA -0.189 4.161 4.350 0.000 0.000 0.194 124 E C 1.746 178.382 176.600 0.060 0.000 0.994 124 E CA 1.854 58.296 56.400 0.070 0.000 0.801 124 E CB -0.183 29.608 29.700 0.151 0.000 0.743 124 E HN 0.370 nan 8.360 nan 0.000 0.453 125 F N 1.452 121.364 119.950 -0.064 0.000 2.069 125 F HA -0.239 4.288 4.527 0.000 0.000 0.298 125 F C 2.303 178.045 175.800 -0.096 0.000 1.113 125 F CA 1.665 59.620 58.000 -0.074 0.000 1.214 125 F CB -0.581 38.358 39.000 -0.101 0.000 0.978 125 F HN 0.012 nan 8.300 nan 0.000 0.474 126 A N -0.079 122.716 122.820 -0.043 0.000 1.884 126 A HA -0.237 4.083 4.320 0.000 0.000 0.219 126 A C 2.356 179.830 177.584 -0.183 0.000 1.197 126 A CA 2.520 54.472 52.037 -0.143 0.000 0.637 126 A CB -1.527 17.388 19.000 -0.142 0.000 0.827 126 A HN 0.298 nan 8.150 nan 0.000 0.450 127 V N 0.092 119.915 119.914 -0.152 0.000 2.287 127 V HA -0.308 3.812 4.120 0.000 0.000 0.248 127 V C 2.593 178.625 176.094 -0.103 0.000 1.053 127 V CA 2.586 64.836 62.300 -0.083 0.000 1.027 127 V CB -0.664 31.179 31.823 0.033 0.000 0.646 127 V HN 0.725 nan 8.190 nan 0.000 0.447 128 K N -0.493 119.819 120.400 -0.145 0.000 2.057 128 K HA -0.197 4.123 4.320 0.000 0.000 0.207 128 K C 2.143 178.594 176.600 -0.249 0.000 1.049 128 K CA 1.529 57.714 56.287 -0.171 0.000 0.931 128 K CB -0.262 32.135 32.500 -0.172 0.000 0.714 128 K HN 0.295 nan 8.250 nan 0.000 0.440 129 L N 1.177 122.154 121.223 -0.410 0.000 2.079 129 L HA -0.170 4.170 4.340 0.000 0.000 0.210 129 L C 1.979 178.730 176.870 -0.197 0.000 1.081 129 L CA 1.898 56.518 54.840 -0.367 0.000 0.752 129 L CB -0.641 41.132 42.059 -0.477 0.000 0.896 129 L HN 0.232 nan 8.230 nan 0.000 0.433 130 T N -1.060 113.400 114.554 -0.157 0.000 2.770 130 T HA -0.112 4.238 4.350 0.000 0.000 0.263 130 T C 1.678 176.337 174.700 -0.068 0.000 1.039 130 T CA 1.596 63.641 62.100 -0.092 0.000 1.142 130 T CB -0.067 68.760 68.868 -0.069 0.000 0.868 130 T HN 0.447 nan 8.240 nan 0.000 0.435 131 E N 1.158 121.318 120.200 -0.066 0.000 2.086 131 E HA -0.014 4.336 4.350 0.000 0.000 0.190 131 E C 0.775 177.349 176.600 -0.043 0.000 0.975 131 E CA 0.691 57.067 56.400 -0.040 0.000 0.813 131 E CB 0.205 29.891 29.700 -0.025 0.000 0.768 131 E HN 0.659 nan 8.360 nan 0.000 0.457 132 E N 0.026 120.189 120.200 -0.063 0.000 3.544 132 E HA 0.127 4.477 4.350 0.000 0.000 0.264 132 E C -2.431 174.125 176.600 -0.073 0.000 1.225 132 E CA -1.204 55.164 56.400 -0.054 0.000 1.045 132 E CB 0.929 30.607 29.700 -0.037 0.000 1.338 132 E HN -0.023 nan 8.360 nan 0.000 0.395 133 P HA -0.213 nan 4.420 nan 0.000 0.218 133 P C 1.399 178.664 177.300 -0.059 0.000 1.148 133 P CA 1.512 64.556 63.100 -0.092 0.000 0.822 133 P CB 0.231 31.881 31.700 -0.084 0.000 0.784 134 A N 0.423 123.218 122.820 -0.040 0.000 2.131 134 A HA -0.160 4.160 4.320 0.000 0.000 0.220 134 A C 1.947 179.520 177.584 -0.020 0.000 1.158 134 A CA 1.414 53.436 52.037 -0.024 0.000 0.665 134 A CB -0.899 18.090 19.000 -0.017 0.000 0.795 134 A HN 0.261 nan 8.150 nan 0.000 0.460 135 K N -0.532 119.852 120.400 -0.028 0.000 2.373 135 K HA 0.256 4.576 4.320 0.000 0.000 0.202 135 K C -0.431 176.160 176.600 -0.015 0.000 1.025 135 K CA -0.414 55.863 56.287 -0.017 0.000 1.115 135 K CB 0.458 32.948 32.500 -0.017 0.000 0.858 135 K HN 0.277 nan 8.250 nan 0.000 0.525 136 I N 2.924 123.479 120.570 -0.026 0.000 2.648 136 I HA 0.008 4.179 4.170 0.000 0.000 0.284 136 I C 0.607 176.745 176.117 0.035 0.000 1.153 136 I CA 0.166 61.462 61.300 -0.007 0.000 1.426 136 I CB 0.398 38.379 38.000 -0.033 0.000 1.381 136 I HN -0.137 nan 8.210 nan 0.000 0.571 137 V N 3.328 123.281 119.914 0.065 0.000 3.182 137 V HA 0.519 4.639 4.120 0.000 0.000 0.308 137 V C 0.811 176.954 176.094 0.082 0.000 1.240 137 V CA -0.764 61.573 62.300 0.062 0.000 1.063 137 V CB 1.669 33.518 31.823 0.044 0.000 1.076 137 V HN 0.604 nan 8.190 nan 0.000 0.446 138 E N 1.590 121.827 120.200 0.063 0.000 2.085 138 E HA -0.132 4.218 4.350 0.000 0.000 0.194 138 E C 1.923 178.559 176.600 0.061 0.000 0.994 138 E CA 2.660 59.095 56.400 0.058 0.000 0.801 138 E CB -0.714 29.012 29.700 0.042 0.000 0.743 138 E HN 1.067 nan 8.360 nan 0.000 0.453 139 A N 0.990 123.845 122.820 0.058 0.000 1.958 139 A HA -0.274 4.046 4.320 0.000 0.000 0.221 139 A C 1.925 179.558 177.584 0.081 0.000 1.178 139 A CA 2.137 54.210 52.037 0.059 0.000 0.642 139 A CB -0.824 18.208 19.000 0.053 0.000 0.816 139 A HN 0.355 nan 8.150 nan 0.000 0.453 140 D N -0.748 119.723 120.400 0.118 0.000 2.097 140 D HA -0.137 4.503 4.640 0.000 0.000 0.195 140 D C 2.184 178.567 176.300 0.138 0.000 0.989 140 D CA 1.332 55.451 54.000 0.199 0.000 0.827 140 D CB -0.337 40.649 40.800 0.310 0.000 0.966 140 D HN 0.463 nan 8.370 nan 0.000 0.456 141 R N 0.742 121.290 120.500 0.081 0.000 2.083 141 R HA -0.090 4.250 4.340 0.000 0.000 0.237 141 R C 2.399 178.684 176.300 -0.023 0.000 1.137 141 R CA 1.424 57.498 56.100 -0.044 0.000 0.951 141 R CB -0.315 29.982 30.300 -0.005 0.000 0.851 141 R HN 0.101 nan 8.270 nan 0.000 0.434 142 A N 0.941 123.773 122.820 0.019 0.000 1.908 142 A HA -0.172 4.148 4.320 0.000 0.000 0.218 142 A C 2.346 179.948 177.584 0.030 0.000 1.181 142 A CA 1.797 53.848 52.037 0.023 0.000 0.627 142 A CB -0.793 18.224 19.000 0.029 0.000 0.818 142 A HN 0.446 nan 8.150 nan 0.000 0.445 143 A N -0.363 122.483 122.820 0.043 0.000 1.940 143 A HA -0.099 4.221 4.320 0.000 0.000 0.219 143 A C 2.168 179.793 177.584 0.068 0.000 1.176 143 A CA 1.621 53.692 52.037 0.058 0.000 0.631 143 A CB -0.566 18.483 19.000 0.081 0.000 0.814 143 A HN 0.500 nan 8.150 nan 0.000 0.446 144 L N -1.414 119.831 121.223 0.038 0.000 2.109 144 L HA -0.133 4.207 4.340 0.000 0.000 0.207 144 L C 2.874 179.847 176.870 0.171 0.000 1.086 144 L CA 1.129 56.032 54.840 0.105 0.000 0.760 144 L CB -0.421 41.556 42.059 -0.138 0.000 0.910 144 L HN 0.357 nan 8.230 nan 0.000 0.437 145 R N 0.109 120.651 120.500 0.070 0.000 2.075 145 R HA -0.176 4.164 4.340 0.000 0.000 0.232 145 R C 2.265 178.579 176.300 0.023 0.000 1.126 145 R CA 1.119 57.250 56.100 0.051 0.000 0.963 145 R CB -0.214 30.102 30.300 0.026 0.000 0.858 145 R HN 0.219 nan 8.270 nan 0.000 0.435 146 K N 0.630 121.045 120.400 0.024 0.000 2.152 146 K HA -0.106 4.214 4.320 0.000 0.000 0.206 146 K C 1.799 178.391 176.600 -0.013 0.000 1.048 146 K CA 1.414 57.706 56.287 0.008 0.000 0.933 146 K CB -0.011 32.501 32.500 0.020 0.000 0.721 146 K HN 0.156 nan 8.250 nan 0.000 0.447 147 A N -0.459 122.359 122.820 -0.002 0.000 2.206 147 A HA 0.163 4.483 4.320 0.000 0.000 0.211 147 A C 1.257 178.681 177.584 -0.267 0.000 1.158 147 A CA 0.955 52.947 52.037 -0.075 0.000 0.761 147 A CB -0.213 18.811 19.000 0.039 0.000 0.801 147 A HN 0.492 nan 8.150 nan 0.000 0.473 148 G N -2.263 106.411 108.800 -0.210 0.000 2.138 148 G HA2 -0.175 3.785 3.960 0.000 0.000 0.193 148 G HA3 -0.175 3.785 3.960 0.000 0.000 0.193 148 G C -0.168 174.542 174.900 -0.318 0.000 0.998 148 G CA -0.177 44.772 45.100 -0.252 0.000 0.668 148 G HN 0.244 nan 8.290 nan 0.000 0.516 149 F N 2.463 122.389 119.950 -0.040 0.000 2.384 149 F HA 0.607 5.134 4.527 0.000 0.000 0.338 149 F C 1.334 177.109 175.800 -0.041 0.000 1.103 149 F CA -0.097 57.875 58.000 -0.046 0.000 1.157 149 F CB 1.407 40.363 39.000 -0.073 0.000 1.167 149 F HN 0.260 nan 8.300 nan 0.000 0.529 150 S N 0.576 116.377 115.700 0.168 0.000 2.681 150 S HA 0.224 4.694 4.470 0.000 0.000 0.270 150 S C 0.550 175.198 174.600 0.080 0.000 1.209 150 S CA -0.764 57.488 58.200 0.086 0.000 0.988 150 S CB 0.988 64.222 63.200 0.057 0.000 1.006 150 S HN 0.559 nan 8.310 nan 0.000 0.558 151 D N 0.186 120.615 120.400 0.048 0.000 2.219 151 D HA -0.033 4.607 4.640 0.000 0.000 0.205 151 D C 1.921 178.269 176.300 0.079 0.000 0.970 151 D CA 0.797 54.825 54.000 0.048 0.000 0.851 151 D CB -0.272 40.548 40.800 0.033 0.000 0.943 151 D HN 0.520 nan 8.370 nan 0.000 0.488 152 R N 1.217 121.752 120.500 0.059 0.000 2.092 152 R HA -0.090 4.250 4.340 0.000 0.000 0.231 152 R C 1.245 177.620 176.300 0.126 0.000 1.119 152 R CA 1.355 57.498 56.100 0.072 0.000 0.970 152 R CB -0.455 29.849 30.300 0.007 0.000 0.864 152 R HN 0.018 nan 8.270 nan 0.000 0.440 153 D N 0.114 120.572 120.400 0.097 0.000 2.117 153 D HA -0.146 4.494 4.640 0.000 0.000 0.197 153 D C 1.977 178.243 176.300 -0.058 0.000 0.987 153 D CA 1.609 55.650 54.000 0.068 0.000 0.829 153 D CB -0.170 40.760 40.800 0.217 0.000 0.961 153 D HN 0.307 nan 8.370 nan 0.000 0.460 154 I N 0.580 121.113 120.570 -0.062 0.000 2.208 154 I HA -0.234 3.936 4.170 0.000 0.000 0.245 154 I C 2.529 178.602 176.117 -0.073 0.000 1.097 154 I CA 0.825 62.012 61.300 -0.188 0.000 1.363 154 I CB -0.166 37.736 38.000 -0.164 0.000 1.051 154 I HN 0.191 nan 8.210 nan 0.000 0.413 155 W N 2.416 123.656 121.300 -0.100 0.000 2.338 155 W HA -0.245 4.415 4.660 0.000 0.000 0.304 155 W C 1.838 178.325 176.519 -0.053 0.000 1.212 155 W CA 1.890 59.203 57.345 -0.053 0.000 1.264 155 W CB -0.341 29.096 29.460 -0.038 0.000 1.142 155 W HN 0.240 nan 8.180 nan 0.000 0.512 156 D N 0.388 120.856 120.400 0.115 0.000 2.123 156 D HA -0.126 4.514 4.640 0.000 0.000 0.200 156 D C 2.232 178.474 176.300 -0.097 0.000 0.976 156 D CA 1.607 55.620 54.000 0.022 0.000 0.831 156 D CB -0.634 40.206 40.800 0.067 0.000 0.974 156 D HN 0.247 nan 8.370 nan 0.000 0.469 157 I N 1.405 121.886 120.570 -0.148 0.000 2.179 157 I HA -0.270 3.901 4.170 0.000 0.000 0.242 157 I C 2.519 178.602 176.117 -0.057 0.000 1.088 157 I CA 1.205 62.414 61.300 -0.152 0.000 1.357 157 I CB -0.275 37.551 38.000 -0.291 0.000 1.051 157 I HN -0.078 nan 8.210 nan 0.000 0.409 158 A N 0.039 122.826 122.820 -0.056 0.000 1.877 158 A HA -0.204 4.116 4.320 0.000 0.000 0.216 158 A C 2.494 179.975 177.584 -0.172 0.000 1.186 158 A CA 2.304 54.327 52.037 -0.022 0.000 0.620 158 A CB -0.791 18.181 19.000 -0.047 0.000 0.822 158 A HN 0.390 nan 8.150 nan 0.000 0.443 159 S N -0.487 115.015 115.700 -0.330 0.000 2.368 159 S HA -0.119 4.351 4.470 0.000 0.000 0.224 159 S C 2.075 176.613 174.600 -0.102 0.000 1.029 159 S CA 1.734 59.746 58.200 -0.312 0.000 0.988 159 S CB -0.550 62.382 63.200 -0.446 0.000 0.838 159 S HN 0.719 nan 8.310 nan 0.000 0.462 160 T N 2.537 117.055 114.554 -0.060 0.000 2.652 160 T HA -0.097 4.253 4.350 0.000 0.000 0.267 160 T C 2.150 176.975 174.700 0.208 0.000 1.039 160 T CA 1.387 63.534 62.100 0.078 0.000 1.153 160 T CB -0.579 68.310 68.868 0.035 0.000 0.863 160 T HN 0.466 nan 8.240 nan 0.000 0.428 161 A N 1.443 124.315 122.820 0.086 0.000 1.898 161 A HA 0.198 4.518 4.320 0.000 0.000 0.216 161 A C 2.674 180.295 177.584 0.062 0.000 1.181 161 A CA 1.818 53.899 52.037 0.072 0.000 0.620 161 A CB -1.168 17.825 19.000 -0.011 0.000 0.819 161 A HN 0.509 nan 8.150 nan 0.000 0.442 162 A N -1.034 121.790 122.820 0.007 0.000 1.908 162 A HA -0.115 4.205 4.320 0.000 0.000 0.218 162 A C 2.063 179.644 177.584 -0.004 0.000 1.181 162 A CA 1.715 53.737 52.037 -0.025 0.000 0.627 162 A CB -0.792 18.164 19.000 -0.073 0.000 0.818 162 A HN 0.716 nan 8.150 nan 0.000 0.445 163 F N -0.578 119.299 119.950 -0.121 0.000 2.126 163 F HA -0.153 4.374 4.527 0.000 0.000 0.299 163 F C 1.735 177.336 175.800 -0.333 0.000 1.096 163 F CA 1.698 59.554 58.000 -0.239 0.000 1.255 163 F CB -0.289 38.510 39.000 -0.336 0.000 0.997 163 F HN 0.202 nan 8.300 nan 0.000 0.479 164 F N 0.186 120.118 119.950 -0.031 0.000 2.558 164 F HA -0.023 4.505 4.527 0.000 0.000 0.298 164 F C 1.562 177.287 175.800 -0.124 0.000 1.119 164 F CA 0.259 58.191 58.000 -0.113 0.000 1.451 164 F CB -0.778 38.193 39.000 -0.049 0.000 1.091 164 F HN -0.137 nan 8.300 nan 0.000 0.563 168 N N 1.716 120.428 118.700 0.020 0.000 2.069 168 N HA -0.074 4.666 4.740 0.000 0.000 0.191 168 N C 1.778 177.313 175.510 0.042 0.000 1.031 168 N CA 1.230 54.327 53.050 0.079 0.000 0.852 168 N CB -0.089 38.449 38.487 0.085 0.000 1.018 168 N HN 0.303 nan 8.380 nan 0.000 0.423 169 R N 0.567 121.069 120.500 0.002 0.000 2.075 169 R HA -0.026 4.314 4.340 0.000 0.000 0.232 169 R C 2.276 178.570 176.300 -0.011 0.000 1.126 169 R CA 0.741 56.840 56.100 -0.002 0.000 0.963 169 R CB -0.370 29.920 30.300 -0.016 0.000 0.858 169 R HN 0.077 nan 8.270 nan 0.000 0.435 170 V N 1.277 121.173 119.914 -0.030 0.000 2.255 170 V HA -0.282 3.838 4.120 0.000 0.000 0.247 170 V C 2.510 178.576 176.094 -0.047 0.000 1.051 170 V CA 2.065 64.339 62.300 -0.043 0.000 1.018 170 V CB -0.845 30.953 31.823 -0.042 0.000 0.641 170 V HN 0.414 nan 8.190 nan 0.000 0.445 171 A N 0.033 122.832 122.820 -0.036 0.000 1.892 171 A HA -0.235 4.085 4.320 0.000 0.000 0.218 171 A C 2.396 180.003 177.584 0.039 0.000 1.188 171 A CA 2.654 54.683 52.037 -0.014 0.000 0.631 171 A CB -0.913 18.122 19.000 0.058 0.000 0.822 171 A HN 0.628 nan 8.150 nan 0.000 0.447 172 A N -0.647 122.205 122.820 0.053 0.000 1.929 172 A HA 0.269 4.589 4.320 0.000 0.000 0.216 172 A C 2.466 180.071 177.584 0.035 0.000 1.176 172 A CA 1.824 53.900 52.037 0.065 0.000 0.628 172 A CB -0.880 18.160 19.000 0.066 0.000 0.816 172 A HN 1.077 nan 8.150 nan 0.000 0.444 173 A N 0.330 123.156 122.820 0.010 0.000 1.930 173 A HA 0.013 4.333 4.320 0.000 0.000 0.217 173 A C 1.995 179.571 177.584 -0.013 0.000 1.175 173 A CA 1.488 53.522 52.037 -0.005 0.000 0.627 173 A CB -0.576 18.413 19.000 -0.018 0.000 0.815 173 A HN 1.049 nan 8.150 nan 0.000 0.443 174 I N -5.087 115.471 120.570 -0.020 0.000 4.018 174 I HA 0.238 4.409 4.170 0.000 0.000 0.337 174 I C 0.173 176.288 176.117 -0.002 0.000 1.327 174 I CA 0.179 61.461 61.300 -0.031 0.000 1.100 174 I CB 0.089 38.048 38.000 -0.069 0.000 1.025 174 I HN 0.188 nan 8.210 nan 0.000 0.396 178 P HA 0.219 nan 4.420 nan 0.000 0.281 178 P C -0.662 176.625 177.300 -0.022 0.000 1.249 178 P CA -0.643 62.307 63.100 -0.251 0.000 0.810 178 P CB 0.704 31.882 31.700 -0.870 0.000 1.008 179 N N 1.162 119.896 118.700 0.058 0.000 2.407 179 N HA -0.051 4.689 4.740 0.000 0.000 0.250 179 N C 0.968 176.398 175.510 -0.134 0.000 1.236 179 N CA 0.392 53.383 53.050 -0.098 0.000 0.879 179 N CB -0.275 37.993 38.487 -0.364 0.000 1.088 179 N HN 0.449 nan 8.380 nan 0.000 0.450 180 D N 1.110 121.474 120.400 -0.060 0.000 2.218 180 D HA -0.121 4.519 4.640 0.000 0.000 0.204 180 D C 0.834 177.122 176.300 -0.020 0.000 0.976 180 D CA 1.068 55.095 54.000 0.046 0.000 0.853 180 D CB 0.200 41.051 40.800 0.086 0.000 0.939 180 D HN 0.513 nan 8.370 nan 0.000 0.481 181 E N -0.903 119.199 120.200 -0.163 0.000 2.209 181 E HA -0.179 4.171 4.350 0.000 0.000 0.196 181 E C 1.571 178.060 176.600 -0.185 0.000 0.993 181 E CA 0.681 56.967 56.400 -0.190 0.000 0.819 181 E CB -0.325 29.198 29.700 -0.296 0.000 0.745 181 E HN 0.491 nan 8.360 nan 0.000 0.477 182 Y N 0.317 120.491 120.300 -0.209 0.000 2.165 182 Y HA -0.217 4.333 4.550 0.000 0.000 0.286 182 Y C 2.314 178.103 175.900 -0.185 0.000 1.155 182 Y CA 1.446 59.390 58.100 -0.260 0.000 1.164 182 Y CB -0.531 37.671 38.460 -0.430 0.000 0.978 182 Y HN 0.283 nan 8.280 nan 0.000 0.513 183 H N -0.716 118.425 119.070 0.118 0.000 2.387 183 H HA 0.029 4.585 4.556 0.000 0.000 0.299 183 H C 1.350 176.709 175.328 0.052 0.000 1.099 183 H CA 0.928 57.022 56.048 0.076 0.000 1.315 183 H CB -0.615 29.191 29.762 0.073 0.000 1.380 183 H HN 0.283 nan 8.280 nan 0.000 0.513 187 R N 0.000 120.518 120.500 0.030 0.000 2.786 187 R HA 0.000 4.340 4.340 0.000 0.000 0.208 187 R CA 0.000 56.118 56.100 0.030 0.000 0.921 187 R CB 0.000 30.321 30.300 0.035 0.000 0.687 187 R HN 0.000 nan 8.270 nan 0.000 0.535