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 1nb0_1_A DATA FIRST_RESID 9 DATA SEQUENCE RHLPYFCRGQ VVRGFGRGSK QLGIPTANFP EQVVDNLPAD ISTGIYYGWA DATA SEQUENCE SVGSGDVHKM VVSIGWNPYY KNTKKSMETH IMHTFKEDFY GEILNVAIVG DATA SEQUENCE YLRPEKNFDS LESLISAIQG DIEEAKKRLE LPEYLKIKED NFFQVSK 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 9 R HA 0.000 nan 4.340 nan 0.000 0.208 9 R C 0.000 176.238 176.300 -0.103 0.000 0.893 9 R CA 0.000 56.082 56.100 -0.030 0.000 0.921 9 R CB 0.000 nan 30.300 nan 0.000 0.687 10 H N 0.916 119.996 119.070 0.017 0.000 2.488 10 H HA 0.621 5.178 4.556 0.001 0.000 0.294 10 H C -0.239 175.133 175.328 0.075 0.000 1.088 10 H CA 0.085 56.163 56.048 0.050 0.000 1.086 10 H CB 0.227 30.010 29.762 0.036 0.000 1.569 10 H HN 0.324 nan 8.280 nan 0.000 0.548 11 L N 2.117 123.402 121.223 0.103 0.000 2.334 11 L HA 0.398 4.739 4.340 0.002 0.000 0.275 11 L C -1.712 175.196 176.870 0.063 0.000 1.036 11 L CA -2.164 52.717 54.840 0.070 0.000 0.807 11 L CB 1.101 43.193 42.059 0.055 0.000 1.231 11 L HN 0.158 nan 8.230 nan 0.000 0.438 12 P HA 0.097 nan 4.420 nan 0.000 0.275 12 P C -1.558 175.622 177.300 -0.199 0.000 1.227 12 P CA -0.149 62.868 63.100 -0.138 0.000 0.781 12 P CB 0.782 32.342 31.700 -0.233 0.000 0.906 13 Y N 2.295 122.336 120.300 -0.432 0.000 2.335 13 Y HA 0.478 5.029 4.550 0.001 0.000 0.338 13 Y C -1.089 174.467 175.900 -0.574 0.000 0.977 13 Y CA -0.843 57.058 58.100 -0.332 0.000 1.114 13 Y CB 0.854 39.187 38.460 -0.213 0.000 1.182 13 Y HN 0.170 nan 8.280 nan 0.000 0.463 14 F N 5.669 125.112 119.950 -0.846 0.000 2.444 14 F HA 0.599 5.126 4.527 -0.001 0.000 0.342 14 F C -0.127 175.210 175.800 -0.772 0.000 1.121 14 F CA -0.657 56.780 58.000 -0.939 0.000 0.997 14 F CB 1.105 39.384 39.000 -1.201 0.000 1.130 14 F HN 0.688 nan 8.300 nan 0.000 0.454 15 C N 1.933 121.105 119.300 -0.214 0.000 3.288 15 C HA 0.920 5.381 4.460 0.002 0.000 0.318 15 C C -1.161 173.918 174.990 0.149 0.000 1.356 15 C CA -1.299 57.696 59.018 -0.037 0.000 1.359 15 C CB 2.305 30.000 27.740 -0.075 0.000 1.688 15 C HN 0.951 nan 8.230 nan 0.000 0.467 16 R N 0.709 121.180 120.500 -0.048 0.000 2.698 16 R HA 0.853 5.194 4.340 0.002 0.000 0.275 16 R C -0.400 175.713 176.300 -0.311 0.000 1.001 16 R CA -0.299 55.779 56.100 -0.035 0.000 0.896 16 R CB 2.470 32.787 30.300 0.028 0.000 1.218 16 R HN 1.462 nan 8.270 nan 0.000 0.462 17 G N 0.660 109.374 108.800 -0.143 0.000 2.601 17 G HA2 0.198 4.159 3.960 0.002 0.000 0.291 17 G HA3 0.198 4.159 3.960 0.002 0.000 0.291 17 G C -1.529 173.550 174.900 0.300 0.000 1.456 17 G CA -0.858 44.195 45.100 -0.078 0.000 0.804 17 G HN 0.360 nan 8.290 nan 0.000 0.499 18 Q N -0.325 119.615 119.800 0.233 0.000 2.364 18 Q HA 0.342 4.683 4.340 0.002 0.000 0.267 18 Q C -0.052 176.133 176.000 0.308 0.000 0.999 18 Q CA -0.181 55.762 55.803 0.233 0.000 0.886 18 Q CB 2.046 30.880 28.738 0.160 0.000 1.243 18 Q HN 0.273 nan 8.270 nan 0.000 0.415 19 V N 3.915 123.972 119.914 0.240 0.000 2.432 19 V HA 0.218 4.339 4.120 0.002 0.000 0.271 19 V C 0.159 176.370 176.094 0.195 0.000 1.046 19 V CA -0.270 62.126 62.300 0.160 0.000 0.945 19 V CB 0.845 32.719 31.823 0.085 0.000 0.992 19 V HN 0.570 nan 8.190 nan 0.000 0.471 20 V N 3.275 123.306 119.914 0.194 0.000 3.001 20 V HA 0.678 4.799 4.120 0.002 0.000 0.314 20 V C -0.082 176.137 176.094 0.207 0.000 1.099 20 V CA -1.330 61.104 62.300 0.223 0.000 0.989 20 V CB 1.885 33.808 31.823 0.167 0.000 1.040 20 V HN 0.737 nan 8.190 nan 0.000 0.434 21 R N 1.047 121.583 120.500 0.060 0.000 2.641 21 R HA 0.589 4.930 4.340 0.002 0.000 0.269 21 R C 0.569 176.670 176.300 -0.332 0.000 1.074 21 R CA 0.443 56.470 56.100 -0.121 0.000 1.133 21 R CB 1.189 31.246 30.300 -0.404 0.000 1.029 21 R HN 1.118 nan 8.270 nan 0.000 0.488 22 G N 0.859 109.429 108.800 -0.383 0.000 2.795 22 G HA2 0.572 4.533 3.960 0.002 0.000 0.267 22 G HA3 0.572 4.533 3.960 0.002 0.000 0.267 22 G C -1.089 173.270 174.900 -0.902 0.000 1.362 22 G CA -0.579 44.205 45.100 -0.526 0.000 1.048 22 G HN 0.342 nan 8.290 nan 0.000 0.547 23 F N -1.338 118.625 119.950 0.021 0.000 2.639 23 F HA 0.717 5.245 4.527 0.002 0.000 0.339 23 F C 1.054 176.855 175.800 0.003 0.000 1.071 23 F CA 0.225 58.218 58.000 -0.012 0.000 0.994 23 F CB 1.215 40.181 39.000 -0.057 0.000 1.341 23 F HN 1.089 nan 8.300 nan 0.000 0.498 24 G N 1.031 109.932 108.800 0.168 0.000 2.601 24 G HA2 -0.237 3.724 3.960 0.002 0.000 0.261 24 G HA3 -0.237 3.724 3.960 0.002 0.000 0.261 24 G C -0.691 174.237 174.900 0.046 0.000 1.289 24 G CA -0.670 44.486 45.100 0.094 0.000 0.920 24 G HN 0.711 nan 8.290 nan 0.000 0.571 25 R N 0.443 120.964 120.500 0.036 0.000 2.297 25 R HA 0.529 4.870 4.340 0.002 0.000 0.308 25 R C 0.876 177.179 176.300 0.005 0.000 1.029 25 R CA -0.047 56.061 56.100 0.013 0.000 0.929 25 R CB 1.132 31.440 30.300 0.012 0.000 1.046 25 R HN 0.910 nan 8.270 nan 0.000 0.461 26 G N 0.424 109.219 108.800 -0.009 0.000 2.491 26 G HA2 -0.026 3.935 3.960 0.002 0.000 0.242 26 G HA3 -0.026 3.935 3.960 0.002 0.000 0.242 26 G C 0.929 175.821 174.900 -0.013 0.000 1.266 26 G CA -0.537 44.555 45.100 -0.013 0.000 0.844 26 G HN 0.704 nan 8.290 nan 0.000 0.571 27 S N 0.806 116.496 115.700 -0.018 0.000 2.603 27 S HA -0.050 4.421 4.470 0.002 0.000 0.229 27 S C 1.796 176.374 174.600 -0.037 0.000 0.972 27 S CA 0.705 58.887 58.200 -0.030 0.000 0.935 27 S CB -0.060 63.117 63.200 -0.038 0.000 0.769 27 S HN 0.660 nan 8.310 nan 0.000 0.536 28 K N 1.741 122.125 120.400 -0.026 0.000 2.173 28 K HA -0.275 4.046 4.320 0.002 0.000 0.207 28 K C 2.522 179.109 176.600 -0.022 0.000 1.046 28 K CA 1.923 58.198 56.287 -0.021 0.000 0.929 28 K CB -0.315 32.176 32.500 -0.015 0.000 0.720 28 K HN 0.855 nan 8.250 nan 0.000 0.453 29 Q N 0.504 120.291 119.800 -0.022 0.000 2.234 29 Q HA -0.160 4.181 4.340 0.002 0.000 0.206 29 Q C 1.503 177.485 176.000 -0.030 0.000 0.980 29 Q CA 1.327 57.117 55.803 -0.022 0.000 0.869 29 Q CB -0.243 28.484 28.738 -0.017 0.000 0.912 29 Q HN 0.335 nan 8.270 nan 0.000 0.436 30 L N -0.178 121.019 121.223 -0.042 0.000 2.592 30 L HA 0.326 4.667 4.340 0.002 0.000 0.227 30 L C 1.112 177.943 176.870 -0.065 0.000 1.127 30 L CA 0.267 55.072 54.840 -0.058 0.000 0.884 30 L CB -0.038 41.975 42.059 -0.077 0.000 1.065 30 L HN 0.558 nan 8.230 nan 0.000 0.457 31 G N 1.400 110.170 108.800 -0.050 0.000 2.148 31 G HA2 -0.288 3.673 3.960 0.002 0.000 0.254 31 G HA3 -0.288 3.673 3.960 0.002 0.000 0.254 31 G C 0.221 175.084 174.900 -0.061 0.000 0.981 31 G CA 0.087 45.163 45.100 -0.040 0.000 0.670 31 G HN 0.383 nan 8.290 nan 0.000 0.528 32 I N 1.797 122.302 120.570 -0.108 0.000 2.833 32 I HA 0.240 4.411 4.170 0.002 0.000 0.286 32 I C -2.232 173.818 176.117 -0.112 0.000 1.287 32 I CA -2.101 59.046 61.300 -0.255 0.000 1.046 32 I CB 1.567 39.332 38.000 -0.391 0.000 1.612 32 I HN -0.124 nan 8.210 nan 0.000 0.585 33 P HA 0.121 nan 4.420 nan 0.000 0.271 33 P C -0.357 177.012 177.300 0.115 0.000 1.218 33 P CA 0.167 63.299 63.100 0.053 0.000 0.780 33 P CB 0.765 32.475 31.700 0.017 0.000 0.901 34 T N -0.985 113.575 114.554 0.010 0.000 2.847 34 T HA 0.670 5.021 4.350 0.002 0.000 0.291 34 T C -0.226 174.428 174.700 -0.078 0.000 0.998 34 T CA -0.876 61.229 62.100 0.007 0.000 0.967 34 T CB 1.160 70.031 68.868 0.004 0.000 0.954 34 T HN 0.428 nan 8.240 nan 0.000 0.441 35 A N 4.266 127.017 122.820 -0.114 0.000 2.331 35 A HA 0.631 4.952 4.320 0.002 0.000 0.283 35 A C 0.190 177.652 177.584 -0.204 0.000 1.142 35 A CA -0.882 51.037 52.037 -0.197 0.000 0.812 35 A CB 0.218 19.117 19.000 -0.167 0.000 1.074 35 A HN 0.851 nan 8.150 nan 0.000 0.497 36 N N 0.990 119.603 118.700 -0.146 0.000 2.466 36 N HA 0.558 5.299 4.740 0.002 0.000 0.294 36 N C -1.271 174.217 175.510 -0.036 0.000 1.129 36 N CA -0.095 52.905 53.050 -0.083 0.000 0.931 36 N CB 1.062 39.569 38.487 0.033 0.000 1.193 36 N HN 0.437 nan 8.380 nan 0.000 0.500 37 F N 0.549 120.558 119.950 0.098 0.000 2.450 37 F HA 0.487 5.015 4.527 0.001 0.000 0.328 37 F C -1.632 174.239 175.800 0.119 0.000 1.068 37 F CA -2.185 55.879 58.000 0.106 0.000 1.007 37 F CB 0.162 39.224 39.000 0.103 0.000 1.251 37 F HN 0.233 nan 8.300 nan 0.000 0.492 38 P HA 0.027 nan 4.420 nan 0.000 0.269 38 P C 0.724 178.149 177.300 0.209 0.000 1.215 38 P CA 0.014 63.248 63.100 0.222 0.000 0.780 38 P CB 0.517 32.309 31.700 0.154 0.000 0.898 39 E N 1.987 122.308 120.200 0.201 0.000 2.147 39 E HA -0.345 4.006 4.350 0.002 0.000 0.199 39 E C 1.651 178.325 176.600 0.124 0.000 1.005 39 E CA 1.497 58.015 56.400 0.196 0.000 0.810 39 E CB -0.075 29.724 29.700 0.164 0.000 0.736 39 E HN 0.553 nan 8.360 nan 0.000 0.460 40 Q N 0.060 119.910 119.800 0.083 0.000 2.152 40 Q HA -0.184 4.157 4.340 0.002 0.000 0.206 40 Q C 2.159 178.178 176.000 0.032 0.000 0.985 40 Q CA 2.059 57.889 55.803 0.045 0.000 0.863 40 Q CB -0.369 28.386 28.738 0.028 0.000 0.904 40 Q HN 0.255 nan 8.270 nan 0.000 0.422 41 V N 1.145 121.073 119.914 0.023 0.000 2.270 41 V HA -0.204 3.917 4.120 0.002 0.000 0.245 41 V C 2.489 178.604 176.094 0.035 0.000 1.043 41 V CA 1.533 63.809 62.300 -0.040 0.000 1.014 41 V CB -0.316 31.356 31.823 -0.252 0.000 0.645 41 V HN 0.286 nan 8.190 nan 0.000 0.447 42 V N 0.303 120.276 119.914 0.098 0.000 2.407 42 V HA -0.240 3.881 4.120 0.002 0.000 0.248 42 V C 2.138 178.258 176.094 0.043 0.000 1.055 42 V CA 2.014 64.367 62.300 0.089 0.000 1.049 42 V CB -0.795 31.106 31.823 0.131 0.000 0.662 42 V HN 0.537 nan 8.190 nan 0.000 0.455 43 D N 0.146 120.583 120.400 0.060 0.000 2.310 43 D HA -0.098 4.543 4.640 0.002 0.000 0.212 43 D C 1.778 178.089 176.300 0.019 0.000 0.965 43 D CA 0.801 54.828 54.000 0.045 0.000 0.879 43 D CB -0.334 40.499 40.800 0.055 0.000 0.921 43 D HN 0.436 nan 8.370 nan 0.000 0.510 44 N N 0.089 118.802 118.700 0.021 0.000 2.336 44 N HA 0.050 4.791 4.740 0.002 0.000 0.189 44 N C 0.228 175.747 175.510 0.015 0.000 1.113 44 N CA -0.067 52.999 53.050 0.027 0.000 0.858 44 N CB 0.890 39.407 38.487 0.049 0.000 0.970 44 N HN 0.212 nan 8.380 nan 0.000 0.471 45 L N 2.336 123.516 121.223 -0.072 0.000 2.485 45 L HA 0.111 4.452 4.340 0.002 0.000 0.275 45 L C -1.824 174.898 176.870 -0.246 0.000 1.207 45 L CA -1.218 53.454 54.840 -0.280 0.000 0.855 45 L CB -0.158 41.703 42.059 -0.331 0.000 1.114 45 L HN -0.151 nan 8.230 nan 0.000 0.485 46 P HA 0.012 nan 4.420 nan 0.000 0.270 46 P C 0.043 177.208 177.300 -0.225 0.000 1.223 46 P CA -0.165 62.740 63.100 -0.324 0.000 0.785 46 P CB 0.739 32.093 31.700 -0.577 0.000 0.923 47 A N 1.980 124.716 122.820 -0.140 0.000 1.969 47 A HA -0.183 4.138 4.320 0.002 0.000 0.218 47 A C 1.498 179.046 177.584 -0.060 0.000 1.169 47 A CA 1.877 53.872 52.037 -0.070 0.000 0.635 47 A CB -1.489 17.503 19.000 -0.013 0.000 0.810 47 A HN 0.712 nan 8.150 nan 0.000 0.445 48 D N -0.852 119.514 120.400 -0.056 0.000 2.351 48 D HA -0.028 4.613 4.640 0.002 0.000 0.216 48 D C 0.494 176.769 176.300 -0.042 0.000 0.968 48 D CA 0.183 54.178 54.000 -0.009 0.000 0.899 48 D CB -0.466 40.387 40.800 0.089 0.000 0.907 48 D HN 0.358 nan 8.370 nan 0.000 0.514 49 I N 1.694 122.199 120.570 -0.108 0.000 2.578 49 I HA -0.021 4.150 4.170 0.002 0.000 0.286 49 I C -0.052 176.018 176.117 -0.079 0.000 1.126 49 I CA 0.321 61.543 61.300 -0.129 0.000 1.380 49 I CB 0.329 38.153 38.000 -0.294 0.000 1.408 49 I HN -0.040 nan 8.210 nan 0.000 0.532 50 S N 4.247 119.949 115.700 0.003 0.000 2.601 50 S HA 0.347 4.818 4.470 0.002 0.000 0.271 50 S C 0.334 174.977 174.600 0.071 0.000 1.305 50 S CA -0.800 57.398 58.200 -0.003 0.000 1.022 50 S CB 0.863 64.002 63.200 -0.100 0.000 0.940 50 S HN 0.743 nan 8.310 nan 0.000 0.525 51 T N -0.270 114.252 114.554 -0.054 0.000 2.855 51 T HA 0.586 4.937 4.350 0.002 0.000 0.314 51 T C 0.650 175.462 174.700 0.187 0.000 1.077 51 T CA 0.092 62.166 62.100 -0.045 0.000 1.095 51 T CB 0.318 69.027 68.868 -0.264 0.000 0.987 51 T HN 1.267 nan 8.240 nan 0.000 0.546 52 G N 0.760 109.661 108.800 0.167 0.000 2.325 52 G HA2 0.303 4.264 3.960 0.002 0.000 0.285 52 G HA3 0.303 4.264 3.960 0.002 0.000 0.285 52 G C -1.683 173.224 174.900 0.012 0.000 1.303 52 G CA -0.740 44.392 45.100 0.053 0.000 0.970 52 G HN 0.811 nan 8.290 nan 0.000 0.490 53 I N 0.874 121.279 120.570 -0.274 0.000 2.377 53 I HA 0.625 4.797 4.170 0.002 0.000 0.293 53 I C -0.520 175.425 176.117 -0.287 0.000 0.987 53 I CA -0.919 60.297 61.300 -0.140 0.000 1.185 53 I CB 0.695 38.621 38.000 -0.125 0.000 1.341 53 I HN 0.501 nan 8.210 nan 0.000 0.455 54 Y N 5.693 125.955 120.300 -0.063 0.000 2.659 54 Y HA 0.625 5.175 4.550 0.000 0.000 0.333 54 Y C -0.209 175.681 175.900 -0.016 0.000 1.064 54 Y CA -0.767 57.294 58.100 -0.065 0.000 1.141 54 Y CB 1.756 40.181 38.460 -0.060 0.000 1.316 54 Y HN 0.499 nan 8.280 nan 0.000 0.509 55 Y N -1.496 118.826 120.300 0.037 0.000 2.581 55 Y HA 0.987 5.537 4.550 0.000 0.000 0.345 55 Y C -0.210 175.589 175.900 -0.168 0.000 1.036 55 Y CA -1.267 56.770 58.100 -0.104 0.000 1.042 55 Y CB 1.694 40.040 38.460 -0.190 0.000 1.289 55 Y HN 0.772 nan 8.280 nan 0.000 0.471 56 G N -0.369 108.349 108.800 -0.138 0.000 2.393 56 G HA2 0.354 4.315 3.960 0.002 0.000 0.264 56 G HA3 0.354 4.315 3.960 0.002 0.000 0.264 56 G C -2.539 172.123 174.900 -0.397 0.000 1.221 56 G CA -1.191 43.755 45.100 -0.257 0.000 0.912 56 G HN 0.676 nan 8.290 nan 0.000 0.483 57 W N 0.112 121.500 121.300 0.147 0.000 2.844 57 W HA 0.793 5.452 4.660 -0.002 0.000 0.340 57 W C 0.082 176.739 176.519 0.230 0.000 1.093 57 W CA -0.192 57.227 57.345 0.123 0.000 1.212 57 W CB 2.700 32.192 29.460 0.054 0.000 1.422 57 W HN 0.936 nan 8.180 nan 0.000 0.515 58 A N 1.685 124.718 122.820 0.355 0.000 2.549 58 A HA 0.861 5.182 4.320 0.002 0.000 0.297 58 A C -0.799 176.910 177.584 0.209 0.000 1.061 58 A CA -0.658 51.599 52.037 0.367 0.000 0.690 58 A CB 1.543 20.704 19.000 0.269 0.000 1.287 58 A HN 0.701 nan 8.150 nan 0.000 0.402 59 S N -0.159 115.711 115.700 0.283 0.000 2.595 59 S HA 0.800 5.271 4.470 0.002 0.000 0.281 59 S C -1.138 173.519 174.600 0.096 0.000 1.117 59 S CA -0.688 57.593 58.200 0.134 0.000 0.873 59 S CB 1.528 64.779 63.200 0.085 0.000 1.108 59 S HN 1.195 nan 8.310 nan 0.000 0.477 60 V N 2.556 122.464 119.914 -0.011 0.000 2.417 60 V HA 0.716 4.837 4.120 0.002 0.000 0.291 60 V C 1.405 177.464 176.094 -0.059 0.000 1.024 60 V CA 0.535 62.740 62.300 -0.159 0.000 0.861 60 V CB 0.305 31.767 31.823 -0.602 0.000 0.985 60 V HN 1.609 nan 8.190 nan 0.000 0.436 61 G N 5.179 113.963 108.800 -0.026 0.000 2.660 61 G HA2 -0.353 3.608 3.960 0.002 0.000 0.321 61 G HA3 -0.353 3.608 3.960 0.002 0.000 0.321 61 G C 1.020 175.918 174.900 -0.003 0.000 1.246 61 G CA 0.909 46.008 45.100 -0.003 0.000 1.000 61 G HN 1.526 nan 8.290 nan 0.000 0.550 62 S N 1.113 116.813 115.700 -0.001 0.000 2.597 62 S HA 0.544 5.015 4.470 0.002 0.000 0.224 62 S C 1.254 175.847 174.600 -0.012 0.000 0.955 62 S CA 0.802 58.998 58.200 -0.008 0.000 0.933 62 S CB 0.230 63.425 63.200 -0.007 0.000 0.788 62 S HN 1.703 nan 8.310 nan 0.000 0.488 63 G N 0.920 109.717 108.800 -0.006 0.000 2.653 63 G HA2 0.355 4.316 3.960 0.002 0.000 0.265 63 G HA3 0.355 4.316 3.960 0.002 0.000 0.265 63 G C -0.529 174.317 174.900 -0.091 0.000 1.237 63 G CA -0.468 44.621 45.100 -0.018 0.000 0.946 63 G HN 0.260 nan 8.290 nan 0.000 0.522 64 D N -1.301 118.992 120.400 -0.178 0.000 2.360 64 D HA 0.274 4.915 4.640 0.002 0.000 0.242 64 D C 0.345 176.281 176.300 -0.607 0.000 1.184 64 D CA -0.097 53.682 54.000 -0.368 0.000 0.930 64 D CB 1.461 42.010 40.800 -0.418 0.000 1.161 64 D HN 0.026 nan 8.370 nan 0.000 0.447 65 V N 2.630 122.166 119.914 -0.629 0.000 2.461 65 V HA 0.177 4.298 4.120 0.002 0.000 0.275 65 V C 0.237 175.987 176.094 -0.573 0.000 1.047 65 V CA -0.197 61.729 62.300 -0.622 0.000 0.955 65 V CB 0.637 31.984 31.823 -0.793 0.000 0.988 65 V HN 0.431 nan 8.190 nan 0.000 0.471 66 H N 2.754 121.841 119.070 0.029 0.000 2.834 66 H HA 0.511 5.067 4.556 -0.001 0.000 0.369 66 H C -0.435 175.034 175.328 0.235 0.000 1.174 66 H CA -1.005 55.121 56.048 0.130 0.000 1.165 66 H CB 1.853 31.611 29.762 -0.008 0.000 1.820 66 H HN 0.523 nan 8.280 nan 0.000 0.558 67 K N 1.195 121.721 120.400 0.210 0.000 2.258 67 K HA 0.308 4.630 4.320 0.002 0.000 0.264 67 K C -0.039 176.529 176.600 -0.052 0.000 1.007 67 K CA -0.136 56.050 56.287 -0.169 0.000 0.941 67 K CB 0.467 32.825 32.500 -0.236 0.000 0.966 67 K HN 0.422 nan 8.250 nan 0.000 0.480 68 M N -1.161 118.375 119.600 -0.107 0.000 2.682 68 M HA 0.408 4.889 4.480 0.002 0.000 0.272 68 M C -1.212 175.097 176.300 0.014 0.000 1.232 68 M CA -1.185 54.106 55.300 -0.014 0.000 0.849 68 M CB 1.251 33.878 32.600 0.046 0.000 1.695 68 M HN 0.246 nan 8.290 nan 0.000 0.481 69 V N -0.513 119.445 119.914 0.072 0.000 2.769 69 V HA 1.014 5.135 4.120 0.002 0.000 0.312 69 V C -1.033 175.122 176.094 0.101 0.000 1.061 69 V CA -0.842 61.519 62.300 0.101 0.000 0.931 69 V CB 1.675 33.560 31.823 0.103 0.000 1.010 69 V HN 0.872 nan 8.190 nan 0.000 0.433 70 V N 2.658 122.638 119.914 0.109 0.000 2.656 70 V HA 0.614 4.735 4.120 0.002 0.000 0.307 70 V C 0.082 176.251 176.094 0.125 0.000 1.051 70 V CA -0.207 62.147 62.300 0.090 0.000 0.893 70 V CB 1.984 33.839 31.823 0.054 0.000 0.999 70 V HN 1.097 nan 8.190 nan 0.000 0.426 71 S N 5.408 121.158 115.700 0.084 0.000 2.429 71 S HA 0.655 5.126 4.470 0.002 0.000 0.302 71 S C -0.665 173.972 174.600 0.062 0.000 1.115 71 S CA -0.612 57.641 58.200 0.087 0.000 1.095 71 S CB 0.265 63.498 63.200 0.054 0.000 0.987 71 S HN 0.480 nan 8.310 nan 0.000 0.474 72 I N 4.789 125.412 120.570 0.089 0.000 2.339 72 I HA 0.540 4.711 4.170 0.002 0.000 0.290 72 I C 0.870 176.936 176.117 -0.084 0.000 0.994 72 I CA -0.296 60.995 61.300 -0.015 0.000 1.191 72 I CB 0.788 38.767 38.000 -0.035 0.000 1.343 72 I HN 0.770 nan 8.210 nan 0.000 0.458 73 G N 4.878 113.587 108.800 -0.152 0.000 2.949 73 G HA2 0.594 4.555 3.960 0.002 0.000 0.285 73 G HA3 0.594 4.555 3.960 0.002 0.000 0.285 73 G C -2.156 172.561 174.900 -0.305 0.000 1.395 73 G CA -0.628 44.356 45.100 -0.192 0.000 0.901 73 G HN 0.476 nan 8.290 nan 0.000 0.519 74 W N 0.383 121.681 121.300 -0.004 0.000 2.365 74 W HA 0.433 5.095 4.660 0.003 0.000 0.316 74 W C 0.316 176.789 176.519 -0.077 0.000 1.164 74 W CA -0.636 56.691 57.345 -0.030 0.000 1.204 74 W CB 1.338 30.775 29.460 -0.038 0.000 1.213 74 W HN 0.319 nan 8.180 nan 0.000 0.539 75 N N 3.772 122.575 118.700 0.171 0.000 2.406 75 N HA 0.183 4.925 4.740 0.002 0.000 0.251 75 N C -1.567 173.871 175.510 -0.120 0.000 1.069 75 N CA -1.756 51.268 53.050 -0.044 0.000 0.947 75 N CB 1.416 39.821 38.487 -0.137 0.000 1.111 75 N HN 0.102 nan 8.380 nan 0.000 0.497 76 P HA -0.073 nan 4.420 nan 0.000 0.219 76 P C 0.151 177.257 177.300 -0.322 0.000 1.146 76 P CA 1.355 64.195 63.100 -0.433 0.000 0.808 76 P CB 0.089 31.324 31.700 -0.775 0.000 0.779 77 Y N -3.799 116.435 120.300 -0.110 0.000 2.478 77 Y HA 0.161 4.712 4.550 0.001 0.000 0.261 77 Y C 0.718 176.651 175.900 0.056 0.000 1.127 77 Y CA -0.435 57.612 58.100 -0.088 0.000 1.288 77 Y CB -0.555 37.810 38.460 -0.158 0.000 1.084 77 Y HN -0.113 nan 8.280 nan 0.000 0.530 78 Y N 1.781 122.170 120.300 0.147 0.000 2.419 78 Y HA 0.351 4.902 4.550 0.002 0.000 0.328 78 Y C 0.519 176.460 175.900 0.068 0.000 1.162 78 Y CA -2.807 55.353 58.100 0.100 0.000 1.174 78 Y CB 0.676 39.196 38.460 0.099 0.000 1.228 78 Y HN -0.032 nan 8.280 nan 0.000 0.473 79 K N 2.178 122.711 120.400 0.223 0.000 2.319 79 K HA 0.200 4.521 4.320 0.002 0.000 0.265 79 K C -0.309 176.363 176.600 0.120 0.000 1.000 79 K CA -0.455 55.906 56.287 0.123 0.000 0.943 79 K CB 0.262 32.805 32.500 0.072 0.000 0.950 79 K HN 0.765 nan 8.250 nan 0.000 0.485 80 N N -0.621 118.125 118.700 0.077 0.000 6.535 80 N HA -0.162 4.579 4.740 0.002 0.000 0.409 80 N C -0.963 174.602 175.510 0.091 0.000 0.975 80 N CA 1.114 54.206 53.050 0.070 0.000 1.813 80 N CB -1.108 37.423 38.487 0.075 0.000 0.751 80 N HN 0.951 nan 8.380 nan 0.000 0.467 81 T N -1.271 113.337 114.554 0.090 0.000 3.162 81 T HA 0.362 4.713 4.350 0.002 0.000 0.316 81 T C 0.221 175.112 174.700 0.318 0.000 1.182 81 T CA -0.624 61.550 62.100 0.122 0.000 1.015 81 T CB 0.390 69.255 68.868 -0.006 0.000 1.089 81 T HN 0.218 nan 8.240 nan 0.000 0.646 82 K N 2.636 123.220 120.400 0.306 0.000 2.118 82 K HA 0.472 4.793 4.320 0.002 0.000 0.267 82 K C 0.350 177.131 176.600 0.301 0.000 0.991 82 K CA -0.631 55.837 56.287 0.302 0.000 0.916 82 K CB 1.931 34.636 32.500 0.341 0.000 1.041 82 K HN 0.507 nan 8.250 nan 0.000 0.455 83 K N 0.406 120.896 120.400 0.151 0.000 2.177 83 K HA 0.360 4.681 4.320 0.002 0.000 0.238 83 K C 0.060 176.676 176.600 0.026 0.000 1.015 83 K CA -0.632 55.647 56.287 -0.014 0.000 0.922 83 K CB 1.294 33.665 32.500 -0.214 0.000 1.127 83 K HN 0.750 nan 8.250 nan 0.000 0.469 84 S N 0.264 115.950 115.700 -0.023 0.000 2.568 84 S HA 0.696 5.167 4.470 0.002 0.000 0.293 84 S C -0.738 173.868 174.600 0.010 0.000 1.089 84 S CA -0.968 57.246 58.200 0.024 0.000 0.945 84 S CB 1.512 64.725 63.200 0.023 0.000 1.077 84 S HN 0.672 nan 8.310 nan 0.000 0.485 85 M N 2.166 121.798 119.600 0.052 0.000 2.322 85 M HA 0.515 4.996 4.480 0.002 0.000 0.286 85 M C -2.116 174.193 176.300 0.015 0.000 1.111 85 M CA -0.211 55.114 55.300 0.040 0.000 0.941 85 M CB 1.994 34.653 32.600 0.099 0.000 1.671 85 M HN 1.052 nan 8.290 nan 0.000 0.470 86 E N 2.707 122.900 120.200 -0.012 0.000 2.321 86 E HA 0.609 4.960 4.350 0.002 0.000 0.278 86 E C -1.825 174.753 176.600 -0.036 0.000 0.902 86 E CA -0.814 55.559 56.400 -0.046 0.000 0.758 86 E CB 2.435 32.129 29.700 -0.011 0.000 1.213 86 E HN 0.548 nan 8.360 nan 0.000 0.426 87 T N 2.006 116.516 114.554 -0.073 0.000 2.812 87 T HA 0.274 4.625 4.350 0.002 0.000 0.282 87 T C -1.392 173.341 174.700 0.055 0.000 0.990 87 T CA -0.596 61.494 62.100 -0.016 0.000 0.960 87 T CB 0.733 69.549 68.868 -0.086 0.000 0.948 87 T HN 0.538 nan 8.240 nan 0.000 0.438 88 H N 3.118 122.198 119.070 0.016 0.000 2.476 88 H HA 0.595 5.153 4.556 0.003 0.000 0.328 88 H C -0.689 174.692 175.328 0.088 0.000 1.073 88 H CA -0.844 55.228 56.048 0.041 0.000 1.229 88 H CB 0.318 30.092 29.762 0.021 0.000 1.432 88 H HN 0.507 nan 8.280 nan 0.000 0.477 89 I N 5.381 125.705 120.570 -0.410 0.000 2.396 89 I HA 0.123 4.294 4.170 0.002 0.000 0.292 89 I C 0.037 175.904 176.117 -0.415 0.000 0.999 89 I CA -0.743 60.441 61.300 -0.194 0.000 1.310 89 I CB 1.164 39.275 38.000 0.185 0.000 1.404 89 I HN 0.604 nan 8.210 nan 0.000 0.496 90 M N 6.500 125.998 119.600 -0.170 0.000 3.422 90 M HA 0.205 4.686 4.480 0.002 0.000 0.248 90 M C -0.684 175.595 176.300 -0.036 0.000 1.433 90 M CA 0.426 55.679 55.300 -0.080 0.000 1.592 90 M CB -0.918 31.682 32.600 0.000 0.000 1.078 90 M HN 0.381 nan 8.290 nan 0.000 0.578 91 H N -1.355 117.572 119.070 -0.239 0.000 3.086 91 H HA 0.413 4.969 4.556 -0.000 0.000 0.353 91 H C -1.132 173.993 175.328 -0.337 0.000 1.134 91 H CA -0.643 55.125 56.048 -0.466 0.000 1.248 91 H CB 1.346 30.448 29.762 -1.099 0.000 1.878 91 H HN 0.203 nan 8.280 nan 0.000 0.527 92 T N 5.706 119.711 114.554 -0.915 0.000 2.723 92 T HA 0.274 4.625 4.350 0.002 0.000 0.297 92 T C -0.356 173.932 174.700 -0.686 0.000 0.925 92 T CA -0.123 61.656 62.100 -0.535 0.000 1.030 92 T CB -0.558 68.109 68.868 -0.334 0.000 0.905 92 T HN 0.221 nan 8.240 nan 0.000 0.502 93 F N 2.519 122.374 119.950 -0.158 0.000 2.385 93 F HA 0.327 4.859 4.527 0.008 0.000 0.336 93 F C 1.544 177.350 175.800 0.011 0.000 1.100 93 F CA -1.026 56.985 58.000 0.019 0.000 1.116 93 F CB 1.339 40.474 39.000 0.224 0.000 1.166 93 F HN 0.468 nan 8.300 nan 0.000 0.511 94 K N -0.174 120.349 120.400 0.205 0.000 2.400 94 K HA 0.132 4.453 4.320 0.002 0.000 0.194 94 K C -0.056 176.629 176.600 0.141 0.000 1.033 94 K CA 0.558 56.918 56.287 0.122 0.000 1.021 94 K CB 0.417 32.967 32.500 0.083 0.000 0.808 94 K HN 0.614 nan 8.250 nan 0.000 0.505 95 E N 0.453 120.778 120.200 0.209 0.000 2.366 95 E HA 0.170 4.521 4.350 0.002 0.000 0.278 95 E C -1.356 175.329 176.600 0.142 0.000 0.923 95 E CA -0.896 55.597 56.400 0.155 0.000 0.761 95 E CB 1.322 31.119 29.700 0.160 0.000 1.231 95 E HN 0.053 nan 8.360 nan 0.000 0.443 96 D N 1.476 121.895 120.400 0.031 0.000 2.362 96 D HA 0.090 4.731 4.640 0.002 0.000 0.238 96 D C 0.018 176.267 176.300 -0.085 0.000 1.212 96 D CA 0.534 54.434 54.000 -0.167 0.000 0.902 96 D CB 0.292 41.046 40.800 -0.078 0.000 1.180 96 D HN 0.414 nan 8.370 nan 0.000 0.445 97 F N -1.508 118.274 119.950 -0.281 0.000 2.749 97 F HA 0.321 4.850 4.527 0.004 0.000 0.380 97 F C -0.695 174.976 175.800 -0.216 0.000 1.365 97 F CA -1.218 56.652 58.000 -0.216 0.000 1.186 97 F CB -0.833 38.004 39.000 -0.272 0.000 1.080 97 F HN 0.006 nan 8.300 nan 0.000 0.513 98 Y N 1.535 121.800 120.300 -0.059 0.000 2.610 98 Y HA 0.392 4.944 4.550 0.004 0.000 0.332 98 Y C 1.614 177.543 175.900 0.049 0.000 1.201 98 Y CA 1.254 59.336 58.100 -0.029 0.000 1.465 98 Y CB 0.773 39.192 38.460 -0.068 0.000 1.283 98 Y HN 0.634 nan 8.280 nan 0.000 0.563 99 G N 1.096 110.030 108.800 0.223 0.000 2.253 99 G HA2 -0.240 3.721 3.960 0.002 0.000 0.251 99 G HA3 -0.240 3.721 3.960 0.002 0.000 0.251 99 G C 0.228 175.214 174.900 0.144 0.000 0.998 99 G CA -0.035 45.165 45.100 0.165 0.000 0.621 99 G HN 0.487 nan 8.290 nan 0.000 0.524 100 E N 0.426 120.722 120.200 0.160 0.000 2.371 100 E HA 0.442 4.793 4.350 0.002 0.000 0.257 100 E C 0.631 177.314 176.600 0.138 0.000 1.134 100 E CA -0.520 55.959 56.400 0.132 0.000 0.919 100 E CB 0.698 30.473 29.700 0.126 0.000 1.025 100 E HN 0.213 nan 8.360 nan 0.000 0.438 101 I N 2.432 123.062 120.570 0.100 0.000 2.352 101 I HA 0.089 4.260 4.170 0.002 0.000 0.290 101 I C 0.249 176.448 176.117 0.137 0.000 1.036 101 I CA -0.774 60.599 61.300 0.123 0.000 1.336 101 I CB -0.131 37.912 38.000 0.071 0.000 1.407 101 I HN 0.275 nan 8.210 nan 0.000 0.497 102 L N 8.760 130.140 121.223 0.261 0.000 2.276 102 L HA 0.423 4.764 4.340 0.002 0.000 0.286 102 L C -0.211 176.902 176.870 0.405 0.000 1.061 102 L CA 0.166 55.174 54.840 0.281 0.000 0.807 102 L CB 0.366 42.584 42.059 0.265 0.000 1.177 102 L HN 0.423 nan 8.230 nan 0.000 0.429 103 N N 5.509 124.416 118.700 0.344 0.000 2.425 103 N HA 0.469 5.210 4.740 0.002 0.000 0.268 103 N C -0.948 174.977 175.510 0.691 0.000 0.991 103 N CA -0.328 52.987 53.050 0.442 0.000 0.931 103 N CB 2.131 40.746 38.487 0.213 0.000 1.130 103 N HN 0.531 nan 8.380 nan 0.000 0.493 104 V N -0.991 119.334 119.914 0.686 0.000 2.680 104 V HA 0.948 5.069 4.120 0.002 0.000 0.309 104 V C -0.462 175.763 176.094 0.218 0.000 1.052 104 V CA -1.078 61.539 62.300 0.528 0.000 0.908 104 V CB 1.571 33.642 31.823 0.414 0.000 1.001 104 V HN 0.639 nan 8.190 nan 0.000 0.431 105 A N 5.798 128.757 122.820 0.231 0.000 2.310 105 A HA 0.811 5.132 4.320 0.002 0.000 0.304 105 A C -0.453 177.060 177.584 -0.118 0.000 1.231 105 A CA -0.585 51.303 52.037 -0.248 0.000 0.799 105 A CB 0.376 19.347 19.000 -0.048 0.000 1.162 105 A HN 0.918 nan 8.150 nan 0.000 0.486 106 I N 3.963 124.400 120.570 -0.222 0.000 2.337 106 I HA 0.193 4.364 4.170 0.002 0.000 0.291 106 I C 1.255 177.249 176.117 -0.205 0.000 1.046 106 I CA -0.250 60.958 61.300 -0.153 0.000 1.324 106 I CB 1.529 39.440 38.000 -0.148 0.000 1.409 106 I HN 0.581 nan 8.210 nan 0.000 0.494 107 V N 2.902 122.656 119.914 -0.267 0.000 3.455 107 V HA 0.571 4.692 4.120 0.002 0.000 0.250 107 V C 0.644 176.460 176.094 -0.463 0.000 1.230 107 V CA 0.477 62.610 62.300 -0.277 0.000 1.105 107 V CB 0.454 32.202 31.823 -0.125 0.000 0.850 107 V HN 0.730 nan 8.190 nan 0.000 0.461 108 G N -1.157 107.145 108.800 -0.830 0.000 2.704 108 G HA2 0.517 4.478 3.960 0.002 0.000 0.293 108 G HA3 0.517 4.478 3.960 0.002 0.000 0.293 108 G C -2.425 172.138 174.900 -0.561 0.000 1.421 108 G CA -0.713 43.839 45.100 -0.913 0.000 0.870 108 G HN 0.168 nan 8.290 nan 0.000 0.492 109 Y N 1.446 121.546 120.300 -0.333 0.000 2.330 109 Y HA 0.577 5.128 4.550 0.001 0.000 0.336 109 Y C 0.787 176.626 175.900 -0.101 0.000 1.036 109 Y CA -0.918 56.943 58.100 -0.398 0.000 1.125 109 Y CB 1.648 39.864 38.460 -0.407 0.000 1.194 109 Y HN 0.353 nan 8.280 nan 0.000 0.469 110 L N 4.755 125.708 121.223 -0.449 0.000 2.189 110 L HA 0.239 4.580 4.340 0.002 0.000 0.199 110 L C 0.151 176.743 176.870 -0.463 0.000 1.074 110 L CA 0.611 55.286 54.840 -0.275 0.000 0.783 110 L CB 0.170 42.131 42.059 -0.164 0.000 0.955 110 L HN 0.696 nan 8.230 nan 0.000 0.460 111 R N -1.032 118.964 120.500 -0.839 0.000 2.690 111 R HA 0.375 4.717 4.340 0.002 0.000 0.269 111 R C -3.027 172.916 176.300 -0.596 0.000 1.037 111 R CA -1.484 54.277 56.100 -0.565 0.000 0.877 111 R CB 0.796 30.954 30.300 -0.237 0.000 1.255 111 R HN -0.295 nan 8.270 nan 0.000 0.467 112 P HA 0.012 nan 4.420 nan 0.000 0.272 112 P C -0.758 176.518 177.300 -0.040 0.000 1.240 112 P CA -0.094 63.014 63.100 0.013 0.000 0.791 112 P CB 0.542 32.284 31.700 0.071 0.000 0.978 113 E N 0.773 120.979 120.200 0.010 0.000 2.415 113 E HA 0.048 4.399 4.350 0.002 0.000 0.262 113 E C 0.015 176.576 176.600 -0.064 0.000 1.038 113 E CA 0.494 56.894 56.400 -0.001 0.000 0.921 113 E CB 0.352 30.076 29.700 0.040 0.000 0.950 113 E HN 0.328 nan 8.360 nan 0.000 0.438 114 K N 1.904 122.209 120.400 -0.158 0.000 2.443 114 K HA 0.375 4.696 4.320 0.002 0.000 0.251 114 K C -0.831 175.437 176.600 -0.553 0.000 0.972 114 K CA -1.011 55.039 56.287 -0.394 0.000 0.833 114 K CB 1.411 33.556 32.500 -0.592 0.000 1.317 114 K HN 0.287 nan 8.250 nan 0.000 0.441 115 N N 1.368 119.767 118.700 -0.501 0.000 2.455 115 N HA 0.369 5.110 4.740 0.002 0.000 0.280 115 N C -1.163 174.025 175.510 -0.537 0.000 1.055 115 N CA -0.069 52.762 53.050 -0.365 0.000 0.961 115 N CB 0.463 38.849 38.487 -0.168 0.000 1.121 115 N HN 0.294 nan 8.380 nan 0.000 0.476 116 F N 0.084 120.032 119.950 -0.002 0.000 2.508 116 F HA 0.213 4.741 4.527 0.002 0.000 0.325 116 F C 1.252 177.050 175.800 -0.004 0.000 1.090 116 F CA -1.065 56.931 58.000 -0.006 0.000 0.945 116 F CB 1.401 40.395 39.000 -0.010 0.000 1.156 116 F HN 0.393 nan 8.300 nan 0.000 0.463 117 D N -1.067 119.438 120.400 0.174 0.000 2.339 117 D HA 0.146 4.787 4.640 0.002 0.000 0.217 117 D C -0.117 176.230 176.300 0.078 0.000 1.050 117 D CA 0.153 54.208 54.000 0.092 0.000 0.856 117 D CB 0.023 40.857 40.800 0.056 0.000 0.922 117 D HN 0.337 nan 8.370 nan 0.000 0.518 118 S N -1.803 113.952 115.700 0.091 0.000 2.587 118 S HA 0.313 4.785 4.470 0.002 0.000 0.269 118 S C 0.395 175.009 174.600 0.023 0.000 1.154 118 S CA -0.938 57.290 58.200 0.046 0.000 0.824 118 S CB 0.474 63.690 63.200 0.027 0.000 1.118 118 S HN -0.025 nan 8.310 nan 0.000 0.462 119 L N 1.002 122.225 121.223 -0.001 0.000 2.131 119 L HA -0.009 4.333 4.340 0.002 0.000 0.210 119 L C 2.823 179.655 176.870 -0.064 0.000 1.092 119 L CA 1.733 56.553 54.840 -0.032 0.000 0.759 119 L CB -0.411 41.632 42.059 -0.026 0.000 0.903 119 L HN 0.944 nan 8.230 nan 0.000 0.435 120 E N 0.103 120.276 120.200 -0.045 0.000 2.058 120 E HA -0.246 4.105 4.350 0.002 0.000 0.194 120 E C 2.269 178.817 176.600 -0.085 0.000 0.997 120 E CA 1.772 58.139 56.400 -0.055 0.000 0.801 120 E CB 0.087 29.769 29.700 -0.030 0.000 0.746 120 E HN 0.544 nan 8.360 nan 0.000 0.450 121 S N 0.579 116.240 115.700 -0.065 0.000 2.387 121 S HA -0.164 4.307 4.470 0.002 0.000 0.226 121 S C 2.064 176.436 174.600 -0.380 0.000 1.026 121 S CA 0.889 59.031 58.200 -0.097 0.000 0.972 121 S CB -0.438 62.810 63.200 0.079 0.000 0.814 121 S HN 0.290 nan 8.310 nan 0.000 0.477 122 L N 1.751 122.728 121.223 -0.410 0.000 1.989 122 L HA 0.076 4.417 4.340 0.002 0.000 0.211 122 L C 2.247 178.835 176.870 -0.469 0.000 1.071 122 L CA 1.659 56.104 54.840 -0.657 0.000 0.749 122 L CB -0.654 41.239 42.059 -0.277 0.000 0.890 122 L HN 0.349 nan 8.230 nan 0.000 0.431 123 I N -1.234 119.175 120.570 -0.268 0.000 2.252 123 I HA -0.266 3.905 4.170 0.002 0.000 0.245 123 I C 2.663 178.660 176.117 -0.200 0.000 1.102 123 I CA 1.392 62.572 61.300 -0.199 0.000 1.385 123 I CB -0.418 37.503 38.000 -0.132 0.000 1.064 123 I HN 0.385 nan 8.210 nan 0.000 0.414 124 S N 0.652 116.235 115.700 -0.194 0.000 2.368 124 S HA -0.192 4.279 4.470 0.002 0.000 0.225 124 S C 2.224 176.716 174.600 -0.181 0.000 1.030 124 S CA 1.441 59.549 58.200 -0.154 0.000 0.999 124 S CB -0.194 62.937 63.200 -0.115 0.000 0.844 124 S HN 0.461 nan 8.310 nan 0.000 0.459 125 A N 1.345 123.985 122.820 -0.300 0.000 1.877 125 A HA 0.004 4.325 4.320 0.002 0.000 0.216 125 A C 2.125 179.585 177.584 -0.207 0.000 1.186 125 A CA 1.578 53.441 52.037 -0.289 0.000 0.620 125 A CB -0.815 17.804 19.000 -0.636 0.000 0.822 125 A HN 0.623 nan 8.150 nan 0.000 0.443 126 I N -0.488 119.936 120.570 -0.243 0.000 2.179 126 I HA -0.337 3.834 4.170 0.002 0.000 0.242 126 I C 2.821 178.859 176.117 -0.132 0.000 1.088 126 I CA 1.703 62.903 61.300 -0.167 0.000 1.357 126 I CB -0.482 37.410 38.000 -0.180 0.000 1.051 126 I HN 0.428 nan 8.210 nan 0.000 0.409 127 Q N 0.407 120.126 119.800 -0.134 0.000 2.096 127 Q HA -0.175 4.166 4.340 0.002 0.000 0.204 127 Q C 2.365 178.317 176.000 -0.080 0.000 0.982 127 Q CA 1.678 57.420 55.803 -0.101 0.000 0.850 127 Q CB -0.486 28.196 28.738 -0.093 0.000 0.901 127 Q HN 0.671 nan 8.270 nan 0.000 0.422 128 G N 0.886 109.636 108.800 -0.083 0.000 2.408 128 G HA2 -0.240 3.721 3.960 0.002 0.000 0.217 128 G HA3 -0.240 3.721 3.960 0.002 0.000 0.217 128 G C 0.882 175.741 174.900 -0.069 0.000 1.150 128 G CA 0.877 45.936 45.100 -0.068 0.000 0.776 128 G HN 0.220 nan 8.290 nan 0.000 0.542 129 D N 0.792 121.150 120.400 -0.070 0.000 2.097 129 D HA -0.083 4.558 4.640 0.002 0.000 0.195 129 D C 2.528 178.787 176.300 -0.068 0.000 0.989 129 D CA 0.545 54.504 54.000 -0.068 0.000 0.827 129 D CB -0.189 40.580 40.800 -0.052 0.000 0.966 129 D HN 0.354 nan 8.370 nan 0.000 0.456 130 I N 1.228 121.768 120.570 -0.050 0.000 2.226 130 I HA -0.219 3.952 4.170 0.002 0.000 0.245 130 I C 2.296 178.381 176.117 -0.054 0.000 1.100 130 I CA 1.021 62.306 61.300 -0.024 0.000 1.374 130 I CB -0.078 37.927 38.000 0.009 0.000 1.057 130 I HN -0.088 nan 8.210 nan 0.000 0.413 131 E N 0.377 120.541 120.200 -0.059 0.000 2.106 131 E HA -0.251 4.100 4.350 0.002 0.000 0.192 131 E C 1.969 178.513 176.600 -0.094 0.000 0.984 131 E CA 1.098 57.460 56.400 -0.063 0.000 0.806 131 E CB -0.212 29.458 29.700 -0.051 0.000 0.750 131 E HN 0.423 nan 8.360 nan 0.000 0.458 132 E N 1.146 121.278 120.200 -0.114 0.000 2.072 132 E HA -0.088 4.264 4.350 0.002 0.000 0.191 132 E C 1.911 178.351 176.600 -0.267 0.000 0.985 132 E CA 1.380 57.685 56.400 -0.158 0.000 0.801 132 E CB -0.282 29.330 29.700 -0.146 0.000 0.750 132 E HN 0.165 nan 8.360 nan 0.000 0.452 133 A N 0.942 123.589 122.820 -0.288 0.000 1.908 133 A HA -0.251 4.070 4.320 0.002 0.000 0.218 133 A C 2.083 179.463 177.584 -0.340 0.000 1.181 133 A CA 2.006 53.785 52.037 -0.430 0.000 0.627 133 A CB -0.534 18.344 19.000 -0.204 0.000 0.818 133 A HN 0.238 nan 8.150 nan 0.000 0.445 134 K N -0.214 120.070 120.400 -0.195 0.000 2.063 134 K HA -0.185 4.137 4.320 0.002 0.000 0.208 134 K C 2.075 178.606 176.600 -0.115 0.000 1.048 134 K CA 1.860 58.066 56.287 -0.134 0.000 0.928 134 K CB -0.182 32.275 32.500 -0.071 0.000 0.713 134 K HN 0.483 nan 8.250 nan 0.000 0.442 135 K N 0.342 120.668 120.400 -0.124 0.000 2.057 135 K HA -0.062 4.259 4.320 0.002 0.000 0.206 135 K C 2.148 178.702 176.600 -0.076 0.000 1.050 135 K CA 1.013 57.252 56.287 -0.080 0.000 0.935 135 K CB -0.015 32.441 32.500 -0.074 0.000 0.715 135 K HN 0.076 nan 8.250 nan 0.000 0.439 136 R N 0.674 121.059 120.500 -0.192 0.000 2.148 136 R HA 0.002 4.343 4.340 0.002 0.000 0.223 136 R C 2.044 178.380 176.300 0.061 0.000 1.088 136 R CA 0.778 56.792 56.100 -0.143 0.000 0.985 136 R CB -0.200 29.775 30.300 -0.541 0.000 0.880 136 R HN 0.173 nan 8.270 nan 0.000 0.451 137 L N 0.832 122.023 121.223 -0.054 0.000 2.552 137 L HA -0.054 4.287 4.340 0.002 0.000 0.227 137 L C 1.726 178.758 176.870 0.272 0.000 1.146 137 L CA 0.530 55.425 54.840 0.092 0.000 0.858 137 L CB -0.047 41.846 42.059 -0.276 0.000 0.969 137 L HN 0.037 nan 8.230 nan 0.000 0.451 138 E N 0.125 120.434 120.200 0.180 0.000 2.435 138 E HA 0.084 4.435 4.350 0.002 0.000 0.195 138 E C 0.738 177.445 176.600 0.178 0.000 1.029 138 E CA 0.136 56.645 56.400 0.181 0.000 0.865 138 E CB 0.122 29.885 29.700 0.104 0.000 0.833 138 E HN 0.407 nan 8.360 nan 0.000 0.510 139 L N 2.245 123.592 121.223 0.206 0.000 2.499 139 L HA -0.012 4.330 4.340 0.002 0.000 0.273 139 L C -1.245 175.690 176.870 0.109 0.000 1.195 139 L CA -1.104 53.817 54.840 0.134 0.000 0.882 139 L CB 0.249 42.387 42.059 0.131 0.000 1.133 139 L HN -0.128 nan 8.230 nan 0.000 0.483 140 P HA -0.249 nan 4.420 nan 0.000 0.217 140 P C 1.289 178.604 177.300 0.025 0.000 1.151 140 P CA 1.207 64.335 63.100 0.046 0.000 0.849 140 P CB 0.126 31.835 31.700 0.015 0.000 0.787 141 E N -1.573 118.575 120.200 -0.087 0.000 2.204 141 E HA -0.219 4.132 4.350 0.002 0.000 0.195 141 E C 1.049 177.602 176.600 -0.079 0.000 0.990 141 E CA 1.164 57.463 56.400 -0.169 0.000 0.821 141 E CB -0.345 29.140 29.700 -0.359 0.000 0.750 141 E HN 0.248 nan 8.360 nan 0.000 0.477 142 Y N -0.472 119.964 120.300 0.227 0.000 2.500 142 Y HA 0.095 4.644 4.550 -0.002 0.000 0.284 142 Y C 1.928 178.121 175.900 0.490 0.000 1.118 142 Y CA -0.033 58.277 58.100 0.350 0.000 1.241 142 Y CB -0.523 38.150 38.460 0.355 0.000 1.171 142 Y HN 0.056 nan 8.280 nan 0.000 0.540 143 L N 1.769 123.303 121.223 0.517 0.000 2.081 143 L HA -0.247 4.094 4.340 0.002 0.000 0.212 143 L C 2.262 179.205 176.870 0.121 0.000 1.080 143 L CA 2.083 57.166 54.840 0.405 0.000 0.754 143 L CB -0.738 41.474 42.059 0.256 0.000 0.893 143 L HN 0.334 nan 8.230 nan 0.000 0.433 144 K N -1.031 119.439 120.400 0.116 0.000 2.280 144 K HA -0.132 4.189 4.320 0.002 0.000 0.202 144 K C 1.903 178.513 176.600 0.016 0.000 1.047 144 K CA 1.892 58.201 56.287 0.037 0.000 0.942 144 K CB -0.600 31.936 32.500 0.060 0.000 0.739 144 K HN 0.402 nan 8.250 nan 0.000 0.457 145 I N 1.563 122.194 120.570 0.101 0.000 2.614 145 I HA -0.160 4.011 4.170 0.002 0.000 0.258 145 I C 2.551 178.624 176.117 -0.075 0.000 1.189 145 I CA 0.874 62.275 61.300 0.168 0.000 1.462 145 I CB -0.246 38.009 38.000 0.425 0.000 1.092 145 I HN 0.246 nan 8.210 nan 0.000 0.442 146 K N 1.190 121.147 120.400 -0.739 0.000 2.160 146 K HA -0.187 4.134 4.320 0.002 0.000 0.206 146 K C 1.277 177.650 176.600 -0.378 0.000 1.047 146 K CA 1.287 56.925 56.287 -1.082 0.000 0.930 146 K CB 0.155 31.761 32.500 -1.491 0.000 0.720 146 K HN 0.294 nan 8.250 nan 0.000 0.450 147 E N 0.986 121.086 120.200 -0.165 0.000 2.463 147 E HA -0.013 4.338 4.350 0.002 0.000 0.193 147 E C -0.285 176.360 176.600 0.075 0.000 1.041 147 E CA -0.022 56.350 56.400 -0.047 0.000 0.879 147 E CB 0.102 29.762 29.700 -0.066 0.000 0.997 147 E HN 0.330 nan 8.360 nan 0.000 0.478 148 D N 1.278 121.796 120.400 0.197 0.000 2.423 148 D HA -0.031 4.610 4.640 0.002 0.000 0.238 148 D C 0.833 177.212 176.300 0.132 0.000 1.142 148 D CA -0.003 54.099 54.000 0.171 0.000 0.884 148 D CB 0.820 41.766 40.800 0.243 0.000 1.199 148 D HN -0.148 nan 8.370 nan 0.000 0.438 149 N N 2.673 121.386 118.700 0.022 0.000 2.348 149 N HA -0.194 4.548 4.740 0.002 0.000 0.185 149 N C 1.398 176.878 175.510 -0.050 0.000 1.019 149 N CA 0.336 53.377 53.050 -0.016 0.000 0.880 149 N CB -0.426 38.030 38.487 -0.051 0.000 0.965 149 N HN 0.510 nan 8.380 nan 0.000 0.437 150 F N 0.728 120.506 119.950 -0.287 0.000 2.115 150 F HA -0.238 4.288 4.527 -0.001 0.000 0.300 150 F C 1.601 177.200 175.800 -0.334 0.000 1.092 150 F CA 1.523 59.265 58.000 -0.430 0.000 1.245 150 F CB -0.358 38.208 39.000 -0.724 0.000 0.995 150 F HN -0.077 nan 8.300 nan 0.000 0.481 151 F N -0.018 119.936 119.950 0.007 0.000 2.512 151 F HA 0.013 4.545 4.527 0.009 0.000 0.296 151 F C 2.389 178.113 175.800 -0.128 0.000 1.110 151 F CA 0.795 58.740 58.000 -0.092 0.000 1.446 151 F CB -0.890 38.131 39.000 0.036 0.000 1.092 151 F HN -0.017 nan 8.300 nan 0.000 0.554 152 Q N -0.114 119.721 119.800 0.059 0.000 2.172 152 Q HA -0.116 4.225 4.340 0.002 0.000 0.200 152 Q C 2.578 178.544 176.000 -0.056 0.000 0.964 152 Q CA 1.298 57.100 55.803 -0.001 0.000 0.855 152 Q CB -0.259 28.477 28.738 -0.004 0.000 0.918 152 Q HN 0.401 nan 8.270 nan 0.000 0.444 153 V N -0.368 119.478 119.914 -0.113 0.000 2.332 153 V HA -0.246 3.875 4.120 0.002 0.000 0.248 153 V C 1.656 177.678 176.094 -0.120 0.000 1.055 153 V CA 2.341 64.564 62.300 -0.128 0.000 1.038 153 V CB -0.526 31.195 31.823 -0.170 0.000 0.651 153 V HN 0.384 nan 8.190 nan 0.000 0.450 154 S N 0.801 116.414 115.700 -0.146 0.000 2.515 154 S HA 0.091 4.563 4.470 0.002 0.000 0.231 154 S C 0.828 175.395 174.600 -0.054 0.000 0.987 154 S CA 0.420 58.556 58.200 -0.108 0.000 0.936 154 S CB -0.449 62.675 63.200 -0.126 0.000 0.766 154 S HN 0.849 nan 8.310 nan 0.000 0.528 155 K N 0.000 120.374 120.400 -0.043 0.000 2.780 155 K HA 0.000 4.321 4.320 0.002 0.000 0.191 155 K CA 0.000 56.268 56.287 -0.032 0.000 0.838 155 K CB 0.000 32.483 32.500 -0.028 0.000 1.064 155 K HN 0.000 nan 8.250 nan 0.000 0.543