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 3oow_1_F DATA FIRST_RESID 2 DATA SEQUENCE SVQVGVIXGS KSDWSTXKEC CDILDNLGIG YECEVVSAHR TPDKXFDYAE DATA SEQUENCE TAKERGLKVI IAGAGGAAHL PGXVAAKTTL PVLGVPVKSS TLNGQDSLLS DATA SEQUENCE IVQXPAGIPV ATFAIGXAGA KNAALFAASI LQHTDINIAK ALAEFRAEQT DATA SEQUENCE RFVLENPDPR EH VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.599 174.600 -0.002 0.000 1.055 2 S CA 0.000 58.196 58.200 -0.007 0.000 1.107 2 S CB 0.000 63.198 63.200 -0.003 0.000 0.593 3 V N 3.153 123.065 119.914 -0.005 0.000 2.405 3 V HA 0.282 4.402 4.120 -0.000 0.000 0.264 3 V C 0.872 176.984 176.094 0.031 0.000 1.048 3 V CA 0.284 62.591 62.300 0.011 0.000 0.966 3 V CB 0.474 32.298 31.823 0.002 0.000 1.015 3 V HN 0.955 nan 8.190 nan 0.000 0.477 4 Q N 3.265 123.098 119.800 0.055 0.000 2.316 4 Q HA 0.255 4.595 4.340 -0.000 0.000 0.235 4 Q C -0.261 175.782 176.000 0.073 0.000 0.863 4 Q CA 0.238 56.072 55.803 0.051 0.000 0.939 4 Q CB 1.699 30.462 28.738 0.042 0.000 1.108 4 Q HN 0.605 nan 8.270 nan 0.000 0.522 5 V N 0.426 120.409 119.914 0.115 0.000 2.588 5 V HA 0.576 4.696 4.120 -0.000 0.000 0.304 5 V C -0.107 176.099 176.094 0.185 0.000 1.042 5 V CA -0.911 61.468 62.300 0.132 0.000 0.877 5 V CB 1.733 33.625 31.823 0.116 0.000 0.996 5 V HN 0.165 nan 8.190 nan 0.000 0.425 6 G N 3.047 111.959 108.800 0.188 0.000 2.335 6 G HA2 0.572 4.532 3.960 -0.000 0.000 0.314 6 G HA3 0.572 4.532 3.960 -0.000 0.000 0.314 6 G C -0.905 174.114 174.900 0.197 0.000 1.129 6 G CA -0.364 44.897 45.100 0.269 0.000 0.912 6 G HN 0.550 nan 8.290 nan 0.000 0.443 7 V N 4.771 124.789 119.914 0.173 0.000 2.347 7 V HA 0.515 4.635 4.120 -0.000 0.000 0.280 7 V C 0.469 176.600 176.094 0.062 0.000 1.021 7 V CA -0.514 61.844 62.300 0.097 0.000 0.847 7 V CB 0.363 32.233 31.823 0.078 0.000 0.990 7 V HN 0.757 nan 8.190 nan 0.000 0.444 11 S N -0.673 115.029 115.700 0.002 0.000 2.588 11 S HA 0.507 4.977 4.470 -0.000 0.000 0.269 11 S C 0.355 174.975 174.600 0.033 0.000 1.157 11 S CA -0.214 57.992 58.200 0.010 0.000 0.824 11 S CB 1.771 64.980 63.200 0.015 0.000 1.126 11 S HN 0.034 nan 8.310 nan 0.000 0.464 12 K N 0.990 121.404 120.400 0.023 0.000 2.211 12 K HA -0.087 4.233 4.320 -0.000 0.000 0.204 12 K C 2.100 178.759 176.600 0.098 0.000 1.047 12 K CA 1.602 57.914 56.287 0.042 0.000 0.935 12 K CB -0.390 32.113 32.500 0.005 0.000 0.728 12 K HN 0.775 nan 8.250 nan 0.000 0.452 13 S N 0.939 116.681 115.700 0.070 0.000 2.474 13 S HA -0.110 4.360 4.470 -0.000 0.000 0.235 13 S C 1.092 175.743 174.600 0.085 0.000 0.997 13 S CA 1.077 59.320 58.200 0.072 0.000 0.949 13 S CB -0.035 63.190 63.200 0.043 0.000 0.766 13 S HN 0.173 nan 8.310 nan 0.000 0.517 14 D N 0.213 120.673 120.400 0.100 0.000 2.347 14 D HA 0.012 4.652 4.640 -0.000 0.000 0.213 14 D C 1.247 177.640 176.300 0.155 0.000 0.985 14 D CA 0.148 54.206 54.000 0.097 0.000 0.879 14 D CB -0.411 40.436 40.800 0.078 0.000 0.919 14 D HN 0.619 nan 8.370 nan 0.000 0.526 15 W N 2.297 123.589 121.300 -0.013 0.000 2.363 15 W HA -0.233 4.427 4.660 -0.000 0.000 0.296 15 W C 1.852 178.363 176.519 -0.012 0.000 1.212 15 W CA 1.558 58.896 57.345 -0.012 0.000 1.260 15 W CB 0.222 29.678 29.460 -0.005 0.000 1.131 15 W HN 0.023 nan 8.180 nan 0.000 0.530 16 S N 0.111 115.781 115.700 -0.049 0.000 2.419 16 S HA -0.128 4.342 4.470 -0.000 0.000 0.235 16 S C 0.967 175.439 174.600 -0.213 0.000 1.019 16 S CA 1.409 59.506 58.200 -0.172 0.000 0.982 16 S CB -0.909 62.260 63.200 -0.052 0.000 0.789 16 S HN 0.032 nan 8.310 nan 0.000 0.490 20 E N 1.461 121.418 120.200 -0.405 0.000 2.152 20 E HA -0.074 4.276 4.350 -0.000 0.000 0.192 20 E C 1.802 178.270 176.600 -0.221 0.000 0.983 20 E CA 1.174 57.423 56.400 -0.251 0.000 0.818 20 E CB -0.197 29.388 29.700 -0.192 0.000 0.758 20 E HN 0.415 nan 8.360 nan 0.000 0.467 21 C N 0.611 119.766 119.300 -0.242 0.000 2.436 21 C HA -0.185 4.275 4.460 -0.000 0.000 0.277 21 C C 3.016 177.826 174.990 -0.300 0.000 1.241 21 C CA 1.048 59.921 59.018 -0.242 0.000 1.721 21 C CB -1.071 26.542 27.740 -0.211 0.000 2.043 21 C HN 0.504 nan 8.230 nan 0.000 0.472 22 C N 0.705 119.803 119.300 -0.337 0.000 2.413 22 C HA -0.103 4.357 4.460 -0.000 0.000 0.276 22 C C 2.254 177.096 174.990 -0.246 0.000 1.248 22 C CA 1.419 60.168 59.018 -0.449 0.000 1.742 22 C CB -1.443 26.198 27.740 -0.165 0.000 2.017 22 C HN 0.633 nan 8.230 nan 0.000 0.481 23 D N 0.894 121.200 120.400 -0.157 0.000 2.123 23 D HA -0.105 4.535 4.640 -0.000 0.000 0.196 23 D C 1.950 178.211 176.300 -0.065 0.000 0.992 23 D CA 1.233 55.188 54.000 -0.074 0.000 0.833 23 D CB -0.380 40.369 40.800 -0.084 0.000 0.954 23 D HN 0.475 nan 8.370 nan 0.000 0.455 24 I N 0.487 120.985 120.570 -0.120 0.000 2.202 24 I HA -0.215 3.955 4.170 -0.000 0.000 0.242 24 I C 2.428 178.465 176.117 -0.133 0.000 1.091 24 I CA 0.569 61.790 61.300 -0.131 0.000 1.368 24 I CB -0.225 37.648 38.000 -0.213 0.000 1.058 24 I HN -0.010 nan 8.210 nan 0.000 0.410 25 L N 0.421 121.541 121.223 -0.173 0.000 2.043 25 L HA -0.277 4.063 4.340 -0.000 0.000 0.212 25 L C 2.238 179.141 176.870 0.055 0.000 1.075 25 L CA 1.398 56.174 54.840 -0.106 0.000 0.752 25 L CB -0.869 41.035 42.059 -0.258 0.000 0.891 25 L HN 0.278 nan 8.230 nan 0.000 0.432 26 D N 0.209 120.674 120.400 0.109 0.000 2.104 26 D HA -0.179 4.461 4.640 -0.000 0.000 0.194 26 D C 1.896 178.245 176.300 0.082 0.000 0.994 26 D CA 1.496 55.590 54.000 0.158 0.000 0.830 26 D CB -0.510 40.384 40.800 0.157 0.000 0.959 26 D HN 0.468 nan 8.370 nan 0.000 0.452 27 N N 0.106 118.837 118.700 0.052 0.000 2.166 27 N HA -0.075 4.665 4.740 -0.000 0.000 0.186 27 N C 1.578 177.121 175.510 0.055 0.000 1.019 27 N CA 0.432 53.518 53.050 0.060 0.000 0.856 27 N CB -0.015 38.525 38.487 0.088 0.000 0.993 27 N HN 0.141 nan 8.380 nan 0.000 0.426 28 L N -0.167 121.069 121.223 0.022 0.000 2.591 28 L HA 0.192 4.532 4.340 -0.000 0.000 0.228 28 L C 1.035 177.919 176.870 0.023 0.000 1.133 28 L CA -0.130 54.715 54.840 0.008 0.000 0.880 28 L CB -0.206 41.820 42.059 -0.056 0.000 1.033 28 L HN 0.226 nan 8.230 nan 0.000 0.450 29 G N 1.466 110.293 108.800 0.045 0.000 2.198 29 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.260 29 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.260 29 G C 0.122 175.055 174.900 0.054 0.000 1.025 29 G CA 0.012 45.142 45.100 0.050 0.000 0.769 29 G HN 0.337 nan 8.290 nan 0.000 0.507 30 I N 1.054 121.670 120.570 0.077 0.000 2.365 30 I HA 0.484 4.654 4.170 -0.000 0.000 0.291 30 I C 1.311 177.528 176.117 0.167 0.000 1.004 30 I CA -0.227 61.126 61.300 0.088 0.000 1.311 30 I CB 1.433 39.469 38.000 0.060 0.000 1.401 30 I HN 0.148 nan 8.210 nan 0.000 0.491 31 G N 5.643 114.509 108.800 0.110 0.000 2.403 31 G HA2 0.411 4.371 3.960 -0.000 0.000 0.259 31 G HA3 0.411 4.371 3.960 -0.000 0.000 0.259 31 G C -1.120 173.880 174.900 0.166 0.000 1.244 31 G CA 0.001 45.146 45.100 0.075 0.000 0.849 31 G HN 0.667 nan 8.290 nan 0.000 0.532 32 Y N -1.034 119.284 120.300 0.029 0.000 2.670 32 Y HA 0.704 5.254 4.550 0.000 0.000 0.334 32 Y C -0.626 175.306 175.900 0.054 0.000 1.185 32 Y CA -1.603 56.523 58.100 0.044 0.000 1.053 32 Y CB 1.164 39.653 38.460 0.048 0.000 1.298 32 Y HN 0.700 nan 8.280 nan 0.000 0.459 33 E N 1.171 121.502 120.200 0.219 0.000 2.256 33 E HA 0.708 5.058 4.350 -0.000 0.000 0.267 33 E C -1.313 175.474 176.600 0.312 0.000 0.892 33 E CA -1.101 55.393 56.400 0.157 0.000 0.775 33 E CB 2.414 32.186 29.700 0.121 0.000 1.207 33 E HN 1.006 nan 8.360 nan 0.000 0.420 34 C N 0.499 119.937 119.300 0.229 0.000 2.498 34 C HA 0.868 5.328 4.460 -0.000 0.000 0.316 34 C C -0.455 174.558 174.990 0.038 0.000 1.209 34 C CA -0.613 58.514 59.018 0.182 0.000 1.518 34 C CB 0.445 28.346 27.740 0.269 0.000 2.147 34 C HN 1.056 nan 8.230 nan 0.000 0.483 35 E N 1.338 121.533 120.200 -0.008 0.000 2.372 35 E HA 0.579 4.929 4.350 -0.000 0.000 0.279 35 E C -1.655 174.886 176.600 -0.098 0.000 0.946 35 E CA -0.574 55.785 56.400 -0.069 0.000 0.769 35 E CB 2.322 31.978 29.700 -0.073 0.000 1.230 35 E HN 0.679 nan 8.360 nan 0.000 0.442 36 V N 3.373 123.230 119.914 -0.096 0.000 2.385 36 V HA 0.338 4.458 4.120 -0.000 0.000 0.269 36 V C -0.529 175.507 176.094 -0.096 0.000 1.043 36 V CA -0.394 61.858 62.300 -0.081 0.000 0.906 36 V CB 1.055 32.838 31.823 -0.066 0.000 0.995 36 V HN 0.439 nan 8.190 nan 0.000 0.467 37 V N 4.375 124.219 119.914 -0.117 0.000 2.419 37 V HA 0.310 4.430 4.120 -0.000 0.000 0.287 37 V C 0.093 176.133 176.094 -0.090 0.000 1.017 37 V CA -0.280 61.947 62.300 -0.122 0.000 0.844 37 V CB 1.945 33.627 31.823 -0.236 0.000 1.011 37 V HN 0.829 nan 8.190 nan 0.000 0.429 38 S N 3.640 119.302 115.700 -0.063 0.000 2.465 38 S HA 0.541 5.011 4.470 -0.000 0.000 0.279 38 S C 1.323 175.870 174.600 -0.089 0.000 1.201 38 S CA 0.180 58.339 58.200 -0.069 0.000 1.053 38 S CB 1.470 64.649 63.200 -0.035 0.000 0.953 38 S HN 0.956 nan 8.310 nan 0.000 0.488 39 A N 4.370 127.085 122.820 -0.175 0.000 1.930 39 A HA -0.044 4.276 4.320 -0.000 0.000 0.217 39 A C 1.573 179.045 177.584 -0.187 0.000 1.175 39 A CA 1.598 53.514 52.037 -0.202 0.000 0.627 39 A CB -0.834 17.989 19.000 -0.294 0.000 0.815 39 A HN 1.015 nan 8.150 nan 0.000 0.443 40 H N -1.760 117.312 119.070 0.004 0.000 2.431 40 H HA 0.153 4.709 4.556 -0.000 0.000 0.295 40 H C 2.244 177.562 175.328 -0.017 0.000 1.038 40 H CA 0.934 56.978 56.048 -0.006 0.000 1.360 40 H CB 0.183 29.930 29.762 -0.024 0.000 1.433 40 H HN 0.348 nan 8.280 nan 0.000 0.536 41 R N 0.200 120.745 120.500 0.076 0.000 2.237 41 R HA 0.053 4.393 4.340 -0.000 0.000 0.195 41 R C 0.392 176.697 176.300 0.008 0.000 0.956 41 R CA 1.244 57.366 56.100 0.036 0.000 1.029 41 R CB 0.709 31.025 30.300 0.026 0.000 0.972 41 R HN 0.202 nan 8.270 nan 0.000 0.493 42 T N -1.875 112.677 114.554 -0.005 0.000 3.532 42 T HA 0.271 4.621 4.350 -0.000 0.000 0.241 42 T C -2.219 172.471 174.700 -0.018 0.000 1.238 42 T CA -1.578 60.516 62.100 -0.010 0.000 1.405 42 T CB 1.148 70.012 68.868 -0.007 0.000 0.971 42 T HN -0.145 nan 8.240 nan 0.000 0.640 43 P HA -0.058 nan 4.420 nan 0.000 0.217 43 P C 0.828 178.053 177.300 -0.125 0.000 1.150 43 P CA 1.090 64.132 63.100 -0.096 0.000 0.832 43 P CB 0.281 31.893 31.700 -0.146 0.000 0.787 44 D N 0.083 120.427 120.400 -0.092 0.000 2.097 44 D HA -0.105 4.535 4.640 -0.000 0.000 0.195 44 D C 1.288 177.631 176.300 0.070 0.000 0.989 44 D CA 1.012 54.990 54.000 -0.037 0.000 0.827 44 D CB -0.531 40.255 40.800 -0.023 0.000 0.966 44 D HN 0.257 nan 8.370 nan 0.000 0.456 48 D N 0.113 120.674 120.400 0.267 0.000 2.097 48 D HA -0.178 4.462 4.640 -0.000 0.000 0.195 48 D C 1.943 178.321 176.300 0.130 0.000 0.989 48 D CA 1.695 55.789 54.000 0.157 0.000 0.827 48 D CB -0.538 40.341 40.800 0.131 0.000 0.966 48 D HN 0.349 nan 8.370 nan 0.000 0.456 49 Y N 1.500 121.838 120.300 0.065 0.000 2.128 49 Y HA -0.243 4.307 4.550 -0.000 0.000 0.284 49 Y C 2.265 178.182 175.900 0.028 0.000 1.154 49 Y CA 2.038 60.164 58.100 0.043 0.000 1.149 49 Y CB -0.258 38.230 38.460 0.047 0.000 0.976 49 Y HN -0.041 nan 8.280 nan 0.000 0.505 50 A N -0.050 122.896 122.820 0.210 0.000 1.872 50 A HA -0.165 4.155 4.320 -0.000 0.000 0.214 50 A C 2.063 179.629 177.584 -0.031 0.000 1.187 50 A CA 1.649 53.743 52.037 0.095 0.000 0.614 50 A CB -0.789 18.251 19.000 0.067 0.000 0.826 50 A HN 0.585 nan 8.150 nan 0.000 0.442 51 E N -0.711 119.464 120.200 -0.042 0.000 2.130 51 E HA -0.183 4.167 4.350 -0.000 0.000 0.196 51 E C 1.875 178.436 176.600 -0.064 0.000 0.998 51 E CA 1.847 58.209 56.400 -0.063 0.000 0.806 51 E CB -0.159 29.519 29.700 -0.036 0.000 0.738 51 E HN 0.822 nan 8.360 nan 0.000 0.459 52 T N -3.079 111.424 114.554 -0.085 0.000 3.069 52 T HA 0.409 4.759 4.350 -0.000 0.000 0.252 52 T C 1.671 176.280 174.700 -0.152 0.000 1.053 52 T CA 0.271 62.310 62.100 -0.102 0.000 0.964 52 T CB 0.640 69.453 68.868 -0.093 0.000 1.005 52 T HN 0.118 nan 8.240 nan 0.000 0.532 53 A N 2.511 125.212 122.820 -0.199 0.000 1.908 53 A HA -0.064 4.256 4.320 -0.000 0.000 0.218 53 A C 2.364 179.876 177.584 -0.119 0.000 1.181 53 A CA 1.835 53.733 52.037 -0.232 0.000 0.627 53 A CB -0.664 18.206 19.000 -0.217 0.000 0.818 53 A HN 0.551 nan 8.150 nan 0.000 0.445 54 K N 0.257 120.611 120.400 -0.077 0.000 2.025 54 K HA -0.202 4.118 4.320 -0.000 0.000 0.207 54 K C 2.046 178.619 176.600 -0.045 0.000 1.049 54 K CA 1.646 57.905 56.287 -0.046 0.000 0.933 54 K CB -0.236 32.244 32.500 -0.033 0.000 0.714 54 K HN 0.752 nan 8.250 nan 0.000 0.438 55 E N 0.224 120.394 120.200 -0.051 0.000 2.268 55 E HA -0.192 4.158 4.350 -0.000 0.000 0.195 55 E C 1.538 178.109 176.600 -0.047 0.000 0.995 55 E CA 0.722 57.097 56.400 -0.042 0.000 0.836 55 E CB -0.102 29.575 29.700 -0.038 0.000 0.763 55 E HN 0.267 nan 8.360 nan 0.000 0.491 56 R N 0.146 120.606 120.500 -0.067 0.000 2.323 56 R HA 0.055 4.395 4.340 -0.000 0.000 0.198 56 R C 1.074 177.345 176.300 -0.048 0.000 0.988 56 R CA 0.555 56.615 56.100 -0.067 0.000 1.041 56 R CB 0.179 30.416 30.300 -0.106 0.000 0.926 56 R HN 0.464 nan 8.270 nan 0.000 0.476 57 G N 0.652 109.429 108.800 -0.039 0.000 2.175 57 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.244 57 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.244 57 G C 0.135 175.027 174.900 -0.013 0.000 0.982 57 G CA -0.425 44.662 45.100 -0.022 0.000 0.641 57 G HN 0.145 nan 8.290 nan 0.000 0.527 58 L N 0.089 121.299 121.223 -0.023 0.000 2.426 58 L HA 0.351 4.691 4.340 -0.000 0.000 0.271 58 L C 1.450 178.326 176.870 0.010 0.000 1.169 58 L CA -0.210 54.630 54.840 -0.000 0.000 0.836 58 L CB 0.736 42.788 42.059 -0.010 0.000 1.112 58 L HN -0.055 nan 8.230 nan 0.000 0.465 59 K N 1.740 122.156 120.400 0.028 0.000 2.399 59 K HA 0.297 4.617 4.320 -0.000 0.000 0.196 59 K C -0.288 176.340 176.600 0.046 0.000 1.103 59 K CA 0.380 56.685 56.287 0.030 0.000 0.986 59 K CB 1.058 33.575 32.500 0.028 0.000 0.952 59 K HN 0.361 nan 8.250 nan 0.000 0.541 60 V N 1.851 121.802 119.914 0.061 0.000 2.888 60 V HA 0.461 4.581 4.120 -0.000 0.000 0.309 60 V C -0.654 175.500 176.094 0.099 0.000 1.114 60 V CA -0.914 61.435 62.300 0.083 0.000 0.940 60 V CB 2.775 34.651 31.823 0.087 0.000 1.021 60 V HN -0.053 nan 8.190 nan 0.000 0.426 61 I N 4.224 124.862 120.570 0.113 0.000 2.433 61 I HA 0.534 4.704 4.170 -0.000 0.000 0.292 61 I C -0.818 175.363 176.117 0.106 0.000 1.001 61 I CA -0.484 60.898 61.300 0.136 0.000 1.119 61 I CB 1.879 39.981 38.000 0.170 0.000 1.289 61 I HN 0.413 nan 8.210 nan 0.000 0.438 62 I N 5.637 126.258 120.570 0.084 0.000 2.362 62 I HA 0.593 4.763 4.170 -0.000 0.000 0.289 62 I C -0.058 176.082 176.117 0.039 0.000 0.994 62 I CA -0.447 60.882 61.300 0.047 0.000 1.158 62 I CB 1.700 39.698 38.000 -0.004 0.000 1.315 62 I HN 0.593 nan 8.210 nan 0.000 0.451 63 A N 4.797 127.640 122.820 0.040 0.000 2.335 63 A HA 0.815 5.135 4.320 -0.000 0.000 0.304 63 A C -0.159 177.439 177.584 0.024 0.000 1.118 63 A CA -0.521 51.530 52.037 0.023 0.000 0.757 63 A CB 1.370 20.385 19.000 0.025 0.000 1.188 63 A HN 0.802 nan 8.150 nan 0.000 0.460 64 G N 0.559 109.368 108.800 0.015 0.000 2.388 64 G HA2 0.808 4.768 3.960 -0.000 0.000 0.330 64 G HA3 0.808 4.768 3.960 -0.000 0.000 0.330 64 G C -0.376 174.531 174.900 0.011 0.000 1.142 64 G CA 0.090 45.201 45.100 0.017 0.000 0.908 64 G HN 1.807 nan 8.290 nan 0.000 0.473 65 A N 0.524 123.352 122.820 0.013 0.000 2.608 65 A HA 0.939 5.259 4.320 -0.000 0.000 0.292 65 A C -0.155 177.436 177.584 0.012 0.000 1.066 65 A CA -0.073 51.967 52.037 0.005 0.000 0.676 65 A CB 1.412 20.407 19.000 -0.008 0.000 1.277 65 A HN 1.719 nan 8.150 nan 0.000 0.413 66 G N -1.035 107.770 108.800 0.007 0.000 2.600 66 G HA2 0.802 4.762 3.960 -0.000 0.000 0.303 66 G HA3 0.802 4.762 3.960 -0.000 0.000 0.303 66 G C 0.630 175.532 174.900 0.004 0.000 1.253 66 G CA 0.213 45.318 45.100 0.009 0.000 0.974 66 G HN 2.457 nan 8.290 nan 0.000 0.483 67 G N -0.121 108.682 108.800 0.005 0.000 2.531 67 G HA2 0.230 4.190 3.960 -0.000 0.000 0.274 67 G HA3 0.230 4.190 3.960 -0.000 0.000 0.274 67 G C 0.845 175.745 174.900 -0.001 0.000 1.159 67 G CA 0.506 45.604 45.100 -0.002 0.000 0.969 67 G HN 2.137 nan 8.290 nan 0.000 0.554 68 A N 0.700 123.500 122.820 -0.033 0.000 2.785 68 A HA 0.672 4.992 4.320 -0.000 0.000 0.294 68 A C 0.829 178.316 177.584 -0.163 0.000 1.597 68 A CA 1.480 53.480 52.037 -0.062 0.000 1.283 68 A CB -0.881 18.032 19.000 -0.145 0.000 1.088 68 A HN 2.349 nan 8.150 nan 0.000 0.568 69 A N 2.512 125.350 122.820 0.030 0.000 2.506 69 A HA 0.497 4.817 4.320 -0.000 0.000 0.320 69 A C 0.467 178.173 177.584 0.203 0.000 1.424 69 A CA -0.405 51.661 52.037 0.050 0.000 1.044 69 A CB -0.442 18.590 19.000 0.053 0.000 1.140 69 A HN 0.926 nan 8.150 nan 0.000 0.538 70 H N 2.032 121.122 119.070 0.033 0.000 2.654 70 H HA 0.019 4.575 4.556 -0.000 0.000 0.264 70 H C 1.704 177.015 175.328 -0.028 0.000 0.954 70 H CA 0.130 56.190 56.048 0.020 0.000 1.199 70 H CB 0.443 30.248 29.762 0.072 0.000 1.446 70 H HN 0.628 nan 8.280 nan 0.000 0.516 71 L N 2.519 123.765 121.223 0.038 0.000 1.990 71 L HA -0.104 4.236 4.340 -0.000 0.000 0.213 71 L C -0.919 175.974 176.870 0.040 0.000 1.072 71 L CA 1.929 56.772 54.840 0.004 0.000 0.755 71 L CB -0.839 41.194 42.059 -0.042 0.000 0.889 71 L HN 0.086 nan 8.230 nan 0.000 0.432 72 P HA -0.045 nan 4.420 nan 0.000 0.216 72 P C 0.770 178.099 177.300 0.047 0.000 1.153 72 P CA 1.402 64.530 63.100 0.047 0.000 0.848 72 P CB -0.369 31.358 31.700 0.046 0.000 0.787 76 A N 0.458 123.292 122.820 0.023 0.000 2.015 76 A HA 0.128 4.448 4.320 -0.000 0.000 0.219 76 A C 2.086 179.659 177.584 -0.018 0.000 1.163 76 A CA 2.305 54.348 52.037 0.009 0.000 0.646 76 A CB -0.441 18.569 19.000 0.016 0.000 0.806 76 A HN 0.966 nan 8.150 nan 0.000 0.448 77 A N -1.122 121.680 122.820 -0.030 0.000 2.067 77 A HA -0.022 4.298 4.320 -0.000 0.000 0.219 77 A C 1.858 179.368 177.584 -0.124 0.000 1.158 77 A CA 1.404 53.405 52.037 -0.060 0.000 0.661 77 A CB -0.070 18.903 19.000 -0.044 0.000 0.801 77 A HN 0.250 nan 8.150 nan 0.000 0.452 78 K N -0.969 119.337 120.400 -0.157 0.000 2.374 78 K HA 0.147 4.467 4.320 -0.000 0.000 0.202 78 K C -0.074 176.449 176.600 -0.129 0.000 1.040 78 K CA 0.341 56.489 56.287 -0.233 0.000 1.085 78 K CB 0.583 32.825 32.500 -0.430 0.000 0.873 78 K HN 0.337 nan 8.250 nan 0.000 0.539 79 T N -0.153 114.360 114.554 -0.069 0.000 2.909 79 T HA 0.184 4.534 4.350 -0.000 0.000 0.299 79 T C 0.716 175.401 174.700 -0.024 0.000 1.073 79 T CA -0.387 61.690 62.100 -0.039 0.000 0.999 79 T CB 1.610 70.470 68.868 -0.013 0.000 1.098 79 T HN 0.163 nan 8.240 nan 0.000 0.477 80 T N 2.075 116.618 114.554 -0.018 0.000 3.129 80 T HA 0.329 4.679 4.350 -0.000 0.000 0.251 80 T C 0.996 175.700 174.700 0.007 0.000 1.117 80 T CA -0.126 61.969 62.100 -0.007 0.000 1.034 80 T CB -0.465 68.398 68.868 -0.008 0.000 0.968 80 T HN 0.461 nan 8.240 nan 0.000 0.526 81 L N 2.482 123.712 121.223 0.012 0.000 2.483 81 L HA 0.271 4.611 4.340 -0.000 0.000 0.275 81 L C -1.845 175.052 176.870 0.046 0.000 1.220 81 L CA -1.974 52.883 54.840 0.028 0.000 0.833 81 L CB -0.127 41.951 42.059 0.032 0.000 1.102 81 L HN 0.062 nan 8.230 nan 0.000 0.490 82 P HA 0.047 nan 4.420 nan 0.000 0.267 82 P C -0.814 176.547 177.300 0.103 0.000 1.209 82 P CA 0.017 63.173 63.100 0.093 0.000 0.763 82 P CB 0.657 32.437 31.700 0.134 0.000 0.816 83 V N 5.382 125.351 119.914 0.091 0.000 2.417 83 V HA 0.306 4.426 4.120 -0.000 0.000 0.291 83 V C 0.435 176.592 176.094 0.106 0.000 1.024 83 V CA -0.642 61.713 62.300 0.093 0.000 0.861 83 V CB 1.420 33.285 31.823 0.069 0.000 0.985 83 V HN 0.343 nan 8.190 nan 0.000 0.436 84 L N 4.583 125.887 121.223 0.136 0.000 2.282 84 L HA 0.708 5.048 4.340 -0.000 0.000 0.288 84 L C 0.739 177.703 176.870 0.157 0.000 1.033 84 L CA -0.325 54.638 54.840 0.204 0.000 0.807 84 L CB 1.440 43.629 42.059 0.216 0.000 1.209 84 L HN 0.744 nan 8.230 nan 0.000 0.423 85 G N 2.765 111.663 108.800 0.164 0.000 2.343 85 G HA2 0.540 4.500 3.960 -0.000 0.000 0.319 85 G HA3 0.540 4.500 3.960 -0.000 0.000 0.319 85 G C -0.744 174.247 174.900 0.152 0.000 1.126 85 G CA -0.301 44.866 45.100 0.112 0.000 0.889 85 G HN 0.312 nan 8.290 nan 0.000 0.457 86 V N 4.825 124.796 119.914 0.095 0.000 2.350 86 V HA 0.331 4.451 4.120 -0.000 0.000 0.285 86 V C -2.173 173.949 176.094 0.046 0.000 1.014 86 V CA -1.694 60.653 62.300 0.078 0.000 0.831 86 V CB 2.012 33.852 31.823 0.029 0.000 1.000 86 V HN 0.615 nan 8.190 nan 0.000 0.433 87 P HA 0.241 nan 4.420 nan 0.000 0.281 87 P C -0.325 176.986 177.300 0.020 0.000 1.286 87 P CA -0.107 63.010 63.100 0.028 0.000 0.772 87 P CB 0.947 32.662 31.700 0.024 0.000 0.862 88 V N 4.542 124.465 119.914 0.015 0.000 2.686 88 V HA 0.093 4.213 4.120 -0.000 0.000 0.295 88 V C 1.059 177.158 176.094 0.008 0.000 1.055 88 V CA -0.351 61.954 62.300 0.009 0.000 1.050 88 V CB 0.533 32.362 31.823 0.011 0.000 0.984 88 V HN 0.488 nan 8.190 nan 0.000 0.482 89 K N 3.792 124.194 120.400 0.004 0.000 2.378 89 K HA 0.179 4.499 4.320 -0.000 0.000 0.288 89 K C 0.406 177.009 176.600 0.005 0.000 1.057 89 K CA -0.195 56.095 56.287 0.004 0.000 0.971 89 K CB 0.385 32.885 32.500 0.001 0.000 0.975 89 K HN 0.897 nan 8.250 nan 0.000 0.475 90 S N 2.343 118.047 115.700 0.006 0.000 2.601 90 S HA 0.040 4.510 4.470 -0.000 0.000 0.271 90 S C 1.190 175.792 174.600 0.004 0.000 1.305 90 S CA -0.347 57.856 58.200 0.005 0.000 1.022 90 S CB 1.640 64.843 63.200 0.005 0.000 0.940 90 S HN 0.689 nan 8.310 nan 0.000 0.525 91 S N 1.139 116.841 115.700 0.004 0.000 2.402 91 S HA -0.142 4.328 4.470 -0.000 0.000 0.229 91 S C 1.827 176.429 174.600 0.003 0.000 1.021 91 S CA 1.148 59.350 58.200 0.003 0.000 0.974 91 S CB -1.367 61.836 63.200 0.004 0.000 0.800 91 S HN 0.991 nan 8.310 nan 0.000 0.484 92 T N 0.278 114.833 114.554 0.002 0.000 2.866 92 T HA 0.261 4.611 4.350 -0.000 0.000 0.250 92 T C 1.413 176.115 174.700 0.002 0.000 1.033 92 T CA 0.354 62.455 62.100 0.002 0.000 1.145 92 T CB -0.556 68.312 68.868 0.001 0.000 0.866 92 T HN 0.367 nan 8.240 nan 0.000 0.434 93 L N 1.238 122.463 121.223 0.003 0.000 2.910 93 L HA 0.380 4.720 4.340 -0.000 0.000 0.252 93 L C -0.095 176.778 176.870 0.004 0.000 1.195 93 L CA -0.336 54.507 54.840 0.004 0.000 1.003 93 L CB -0.386 41.676 42.059 0.005 0.000 1.328 93 L HN 0.216 nan 8.230 nan 0.000 0.540 94 N N 1.476 120.178 118.700 0.004 0.000 2.710 94 N HA -0.234 4.506 4.740 -0.000 0.000 0.249 94 N C 1.180 176.693 175.510 0.005 0.000 1.059 94 N CA 1.170 54.223 53.050 0.004 0.000 0.720 94 N CB -1.306 37.183 38.487 0.004 0.000 0.983 94 N HN 0.672 nan 8.380 nan 0.000 0.544 95 G N -0.910 107.894 108.800 0.006 0.000 2.176 95 G HA2 -0.430 3.530 3.960 -0.000 0.000 0.253 95 G HA3 -0.430 3.530 3.960 -0.000 0.000 0.253 95 G C 0.654 175.560 174.900 0.009 0.000 0.979 95 G CA 0.950 46.055 45.100 0.008 0.000 0.641 95 G HN 0.591 nan 8.290 nan 0.000 0.530 96 Q N 0.639 120.443 119.800 0.008 0.000 2.061 96 Q HA -0.187 4.153 4.340 -0.000 0.000 0.204 96 Q C 2.378 178.385 176.000 0.011 0.000 0.984 96 Q CA 2.481 58.288 55.803 0.007 0.000 0.846 96 Q CB -0.227 28.515 28.738 0.006 0.000 0.902 96 Q HN 0.669 nan 8.270 nan 0.000 0.421 97 D N -0.016 120.392 120.400 0.013 0.000 2.097 97 D HA -0.147 4.493 4.640 -0.000 0.000 0.195 97 D C 1.899 178.215 176.300 0.027 0.000 0.989 97 D CA 1.790 55.802 54.000 0.020 0.000 0.827 97 D CB -0.755 40.055 40.800 0.017 0.000 0.966 97 D HN 0.154 nan 8.370 nan 0.000 0.456 98 S N 0.345 116.058 115.700 0.022 0.000 2.370 98 S HA -0.139 4.331 4.470 -0.000 0.000 0.226 98 S C 1.830 176.446 174.600 0.027 0.000 1.033 98 S CA 1.038 59.254 58.200 0.026 0.000 1.011 98 S CB -0.515 62.696 63.200 0.019 0.000 0.852 98 S HN 0.269 nan 8.310 nan 0.000 0.457 99 L N 1.706 122.939 121.223 0.017 0.000 2.027 99 L HA 0.067 4.407 4.340 -0.000 0.000 0.206 99 L C 1.978 178.852 176.870 0.007 0.000 1.074 99 L CA 1.596 56.441 54.840 0.008 0.000 0.745 99 L CB -0.655 41.404 42.059 0.001 0.000 0.898 99 L HN 0.273 nan 8.230 nan 0.000 0.433 100 L N -1.216 120.014 121.223 0.013 0.000 2.109 100 L HA -0.129 4.211 4.340 -0.000 0.000 0.207 100 L C 2.390 179.275 176.870 0.025 0.000 1.086 100 L CA 1.106 55.953 54.840 0.012 0.000 0.760 100 L CB -0.580 41.487 42.059 0.014 0.000 0.910 100 L HN 0.216 nan 8.230 nan 0.000 0.437 101 S N -0.132 115.597 115.700 0.048 0.000 2.442 101 S HA -0.054 4.416 4.470 -0.000 0.000 0.236 101 S C 1.844 176.489 174.600 0.074 0.000 1.007 101 S CA 1.091 59.342 58.200 0.085 0.000 0.965 101 S CB -0.051 63.227 63.200 0.130 0.000 0.773 101 S HN 0.322 nan 8.310 nan 0.000 0.504 102 I N -0.613 119.984 120.570 0.044 0.000 2.729 102 I HA 0.065 4.235 4.170 -0.000 0.000 0.256 102 I C 2.139 178.254 176.117 -0.003 0.000 1.115 102 I CA 0.412 61.729 61.300 0.028 0.000 1.446 102 I CB -0.149 37.866 38.000 0.025 0.000 1.176 102 I HN 0.118 nan 8.210 nan 0.000 0.446 103 V N 0.625 120.529 119.914 -0.018 0.000 2.719 103 V HA -0.039 4.081 4.120 -0.000 0.000 0.252 103 V C 1.342 177.415 176.094 -0.036 0.000 1.065 103 V CA 1.083 63.356 62.300 -0.045 0.000 1.086 103 V CB -0.167 31.620 31.823 -0.059 0.000 0.700 103 V HN 0.285 nan 8.190 nan 0.000 0.467 107 A N 0.279 123.091 122.820 -0.013 0.000 2.546 107 A HA 0.480 4.800 4.320 -0.000 0.000 0.243 107 A C 1.243 178.821 177.584 -0.011 0.000 1.063 107 A CA 1.599 53.629 52.037 -0.012 0.000 0.757 107 A CB -0.738 18.256 19.000 -0.011 0.000 0.991 107 A HN 1.412 nan 8.150 nan 0.000 0.503 108 G N 0.972 109.765 108.800 -0.011 0.000 2.617 108 G HA2 -0.080 3.880 3.960 -0.000 0.000 0.197 108 G HA3 -0.080 3.880 3.960 -0.000 0.000 0.197 108 G C -0.104 174.790 174.900 -0.010 0.000 1.017 108 G CA 0.069 45.163 45.100 -0.010 0.000 0.713 108 G HN 0.854 nan 8.290 nan 0.000 0.481 109 I N 3.080 123.643 120.570 -0.011 0.000 2.517 109 I HA 0.361 4.531 4.170 -0.000 0.000 0.280 109 I C -2.412 173.698 176.117 -0.010 0.000 1.061 109 I CA -1.689 59.605 61.300 -0.010 0.000 1.091 109 I CB 1.309 39.303 38.000 -0.011 0.000 1.205 109 I HN 0.022 nan 8.210 nan 0.000 0.459 110 P HA 0.511 nan 4.420 nan 0.000 0.286 110 P C -0.766 176.527 177.300 -0.012 0.000 1.261 110 P CA -0.505 62.586 63.100 -0.015 0.000 0.821 110 P CB 2.404 34.096 31.700 -0.013 0.000 1.013 111 V N 1.444 121.341 119.914 -0.027 0.000 2.483 111 V HA 0.486 4.606 4.120 -0.000 0.000 0.297 111 V C 0.199 176.244 176.094 -0.082 0.000 1.027 111 V CA -1.003 61.281 62.300 -0.027 0.000 0.855 111 V CB 1.536 33.352 31.823 -0.010 0.000 0.995 111 V HN 0.801 nan 8.190 nan 0.000 0.424 112 A N 3.926 126.686 122.820 -0.100 0.000 2.444 112 A HA 0.578 4.898 4.320 -0.000 0.000 0.273 112 A C 0.490 177.854 177.584 -0.365 0.000 1.136 112 A CA 0.162 52.032 52.037 -0.280 0.000 0.799 112 A CB -0.185 18.637 19.000 -0.297 0.000 1.081 112 A HN 0.772 nan 8.150 nan 0.000 0.509 113 T N 2.960 117.206 114.554 -0.514 0.000 2.859 113 T HA 0.655 5.005 4.350 -0.000 0.000 0.281 113 T C -0.499 173.762 174.700 -0.732 0.000 1.005 113 T CA 0.055 61.913 62.100 -0.403 0.000 1.025 113 T CB 0.613 69.360 68.868 -0.201 0.000 0.977 113 T HN 0.382 nan 8.240 nan 0.000 0.458 114 F N 0.589 120.477 119.950 -0.104 0.000 2.631 114 F HA 0.719 5.246 4.527 0.000 0.000 0.350 114 F C 0.836 176.603 175.800 -0.056 0.000 1.080 114 F CA -1.424 56.522 58.000 -0.090 0.000 1.026 114 F CB 0.683 39.626 39.000 -0.095 0.000 1.347 114 F HN 0.624 nan 8.300 nan 0.000 0.501 115 A N 0.669 123.580 122.820 0.152 0.000 2.448 115 A HA 0.350 4.670 4.320 -0.000 0.000 0.239 115 A C -0.082 177.536 177.584 0.056 0.000 1.080 115 A CA -0.337 51.742 52.037 0.070 0.000 0.779 115 A CB -0.343 18.695 19.000 0.063 0.000 1.026 115 A HN 0.604 nan 8.150 nan 0.000 0.499 116 I N 1.734 122.322 120.570 0.030 0.000 2.683 116 I HA 0.336 4.506 4.170 -0.000 0.000 0.286 116 I C 1.263 177.390 176.117 0.015 0.000 1.175 116 I CA 1.722 63.035 61.300 0.021 0.000 1.429 116 I CB -0.553 37.455 38.000 0.013 0.000 1.371 116 I HN 1.158 nan 8.210 nan 0.000 0.569 120 G N 0.510 109.321 108.800 0.019 0.000 2.408 120 G HA2 0.166 4.126 3.960 -0.000 0.000 0.217 120 G HA3 0.166 4.126 3.960 -0.000 0.000 0.217 120 G C 1.660 176.524 174.900 -0.060 0.000 1.150 120 G CA 1.781 46.911 45.100 0.050 0.000 0.776 120 G HN 1.241 nan 8.290 nan 0.000 0.542 121 A N 0.960 123.734 122.820 -0.075 0.000 1.883 121 A HA -0.035 4.285 4.320 -0.000 0.000 0.217 121 A C 2.306 179.784 177.584 -0.176 0.000 1.186 121 A CA 2.040 54.001 52.037 -0.126 0.000 0.624 121 A CB -0.380 18.549 19.000 -0.119 0.000 0.822 121 A HN 0.374 nan 8.150 nan 0.000 0.444 122 K N -0.545 119.769 120.400 -0.143 0.000 2.057 122 K HA -0.113 4.207 4.320 -0.000 0.000 0.207 122 K C 1.810 178.292 176.600 -0.197 0.000 1.049 122 K CA 1.389 57.587 56.287 -0.149 0.000 0.931 122 K CB -0.214 32.240 32.500 -0.077 0.000 0.714 122 K HN 0.359 nan 8.250 nan 0.000 0.440 123 N N 0.823 119.411 118.700 -0.188 0.000 2.244 123 N HA -0.107 4.633 4.740 -0.000 0.000 0.183 123 N C 1.601 176.765 175.510 -0.577 0.000 1.016 123 N CA 1.209 54.115 53.050 -0.241 0.000 0.866 123 N CB -0.250 38.203 38.487 -0.057 0.000 0.980 123 N HN 0.188 nan 8.380 nan 0.000 0.430 124 A N 0.829 123.177 122.820 -0.787 0.000 1.902 124 A HA 0.015 4.335 4.320 -0.000 0.000 0.217 124 A C 2.346 179.684 177.584 -0.411 0.000 1.181 124 A CA 1.839 53.325 52.037 -0.919 0.000 0.623 124 A CB -0.816 17.824 19.000 -0.600 0.000 0.818 124 A HN 0.299 nan 8.150 nan 0.000 0.443 125 A N -0.201 122.433 122.820 -0.311 0.000 1.883 125 A HA -0.076 4.244 4.320 -0.000 0.000 0.217 125 A C 2.166 179.614 177.584 -0.226 0.000 1.186 125 A CA 1.584 53.477 52.037 -0.241 0.000 0.624 125 A CB -0.625 18.223 19.000 -0.254 0.000 0.822 125 A HN 0.475 nan 8.150 nan 0.000 0.444 126 L N -2.386 118.680 121.223 -0.260 0.000 2.093 126 L HA -0.113 4.227 4.340 -0.000 0.000 0.208 126 L C 2.444 179.243 176.870 -0.118 0.000 1.085 126 L CA 1.304 55.995 54.840 -0.249 0.000 0.755 126 L CB -0.443 41.454 42.059 -0.270 0.000 0.904 126 L HN 0.500 nan 8.230 nan 0.000 0.435 127 F N 0.673 120.488 119.950 -0.225 0.000 2.146 127 F HA -0.201 4.326 4.527 -0.000 0.000 0.298 127 F C 2.469 178.226 175.800 -0.072 0.000 1.096 127 F CA 1.186 59.125 58.000 -0.102 0.000 1.275 127 F CB -0.142 38.824 39.000 -0.058 0.000 1.008 127 F HN 0.001 nan 8.300 nan 0.000 0.480 128 A N 0.478 123.314 122.820 0.027 0.000 1.908 128 A HA -0.173 4.147 4.320 -0.000 0.000 0.218 128 A C 2.414 179.941 177.584 -0.096 0.000 1.181 128 A CA 1.973 53.998 52.037 -0.019 0.000 0.627 128 A CB -1.608 17.384 19.000 -0.014 0.000 0.818 128 A HN 0.495 nan 8.150 nan 0.000 0.445 129 A N 0.334 123.082 122.820 -0.120 0.000 1.883 129 A HA -0.162 4.158 4.320 -0.000 0.000 0.217 129 A C 2.544 180.048 177.584 -0.133 0.000 1.186 129 A CA 2.693 54.659 52.037 -0.118 0.000 0.624 129 A CB -1.113 17.800 19.000 -0.145 0.000 0.822 129 A HN 1.140 nan 8.150 nan 0.000 0.444 130 S N -0.190 115.390 115.700 -0.199 0.000 2.402 130 S HA -0.091 4.379 4.470 -0.000 0.000 0.229 130 S C 1.847 176.303 174.600 -0.240 0.000 1.021 130 S CA 1.352 59.417 58.200 -0.224 0.000 0.974 130 S CB -0.709 62.311 63.200 -0.300 0.000 0.800 130 S HN 0.488 nan 8.310 nan 0.000 0.484 131 I N 1.152 121.551 120.570 -0.286 0.000 2.202 131 I HA -0.074 4.096 4.170 -0.000 0.000 0.242 131 I C 2.198 178.277 176.117 -0.064 0.000 1.091 131 I CA 1.177 62.368 61.300 -0.181 0.000 1.368 131 I CB -0.293 37.626 38.000 -0.135 0.000 1.058 131 I HN 0.274 nan 8.210 nan 0.000 0.410 132 L N 0.512 121.705 121.223 -0.051 0.000 2.395 132 L HA -0.118 4.222 4.340 -0.000 0.000 0.218 132 L C 2.547 179.418 176.870 0.001 0.000 1.130 132 L CA 0.498 55.332 54.840 -0.010 0.000 0.826 132 L CB -0.529 41.523 42.059 -0.012 0.000 0.941 132 L HN 0.389 nan 8.230 nan 0.000 0.451 133 Q N -0.762 119.033 119.800 -0.009 0.000 2.364 133 Q HA -0.246 4.094 4.340 -0.000 0.000 0.207 133 Q C 2.000 178.011 176.000 0.018 0.000 0.970 133 Q CA 1.296 57.097 55.803 -0.003 0.000 0.888 133 Q CB -0.521 28.209 28.738 -0.013 0.000 0.951 133 Q HN 0.547 nan 8.270 nan 0.000 0.469 134 H N 1.353 120.398 119.070 -0.042 0.000 2.491 134 H HA -0.044 4.512 4.556 -0.000 0.000 0.290 134 H C 0.545 175.860 175.328 -0.023 0.000 1.050 134 H CA 1.690 57.718 56.048 -0.032 0.000 1.309 134 H CB 0.552 30.292 29.762 -0.035 0.000 1.392 134 H HN 0.534 nan 8.280 nan 0.000 0.554 135 T N -2.345 112.169 114.554 -0.067 0.000 3.288 135 T HA 0.152 4.502 4.350 -0.000 0.000 0.293 135 T C -0.450 174.215 174.700 -0.059 0.000 1.008 135 T CA -0.607 61.433 62.100 -0.099 0.000 0.929 135 T CB 0.470 69.322 68.868 -0.027 0.000 1.152 135 T HN 0.089 nan 8.240 nan 0.000 0.517 136 D N 0.343 120.714 120.400 -0.049 0.000 2.470 136 D HA 0.349 4.989 4.640 -0.000 0.000 0.233 136 D C 0.653 176.935 176.300 -0.029 0.000 1.372 136 D CA -0.605 53.376 54.000 -0.031 0.000 0.994 136 D CB 1.104 41.895 40.800 -0.015 0.000 1.377 136 D HN 0.124 nan 8.370 nan 0.000 0.586 137 I N 2.358 122.910 120.570 -0.030 0.000 2.493 137 I HA -0.190 3.980 4.170 -0.000 0.000 0.254 137 I C 1.759 177.869 176.117 -0.011 0.000 1.160 137 I CA 0.422 61.709 61.300 -0.023 0.000 1.445 137 I CB 0.088 38.074 38.000 -0.023 0.000 1.086 137 I HN 0.327 nan 8.210 nan 0.000 0.433 138 N N 1.002 119.697 118.700 -0.008 0.000 2.188 138 N HA -0.091 4.649 4.740 -0.000 0.000 0.184 138 N C 1.898 177.410 175.510 0.003 0.000 1.018 138 N CA 1.326 54.376 53.050 0.000 0.000 0.858 138 N CB -0.148 38.340 38.487 0.002 0.000 0.989 138 N HN 0.365 nan 8.380 nan 0.000 0.426 139 I N 1.256 121.824 120.570 -0.003 0.000 2.252 139 I HA -0.176 3.994 4.170 -0.000 0.000 0.245 139 I C 2.385 178.499 176.117 -0.006 0.000 1.102 139 I CA 0.711 62.007 61.300 -0.006 0.000 1.385 139 I CB -0.264 37.729 38.000 -0.013 0.000 1.064 139 I HN 0.034 nan 8.210 nan 0.000 0.414 140 A N 0.846 123.662 122.820 -0.006 0.000 1.883 140 A HA -0.286 4.034 4.320 -0.000 0.000 0.217 140 A C 2.397 179.988 177.584 0.011 0.000 1.186 140 A CA 2.068 54.105 52.037 -0.001 0.000 0.624 140 A CB -0.583 18.414 19.000 -0.005 0.000 0.822 140 A HN 0.340 nan 8.150 nan 0.000 0.444 141 K N -0.488 119.919 120.400 0.011 0.000 2.057 141 K HA -0.101 4.219 4.320 -0.000 0.000 0.207 141 K C 2.173 178.793 176.600 0.034 0.000 1.049 141 K CA 1.260 57.559 56.287 0.020 0.000 0.931 141 K CB -0.328 32.181 32.500 0.014 0.000 0.714 141 K HN 0.379 nan 8.250 nan 0.000 0.440 142 A N 1.115 123.954 122.820 0.032 0.000 1.902 142 A HA -0.141 4.179 4.320 -0.000 0.000 0.217 142 A C 2.011 179.642 177.584 0.077 0.000 1.181 142 A CA 1.229 53.295 52.037 0.049 0.000 0.623 142 A CB -0.537 18.482 19.000 0.032 0.000 0.818 142 A HN 0.377 nan 8.150 nan 0.000 0.443 143 L N -0.330 120.921 121.223 0.045 0.000 2.056 143 L HA 0.035 4.375 4.340 -0.000 0.000 0.207 143 L C 2.644 179.583 176.870 0.114 0.000 1.078 143 L CA 2.038 56.911 54.840 0.056 0.000 0.749 143 L CB -0.848 41.205 42.059 -0.009 0.000 0.901 143 L HN 0.328 nan 8.230 nan 0.000 0.433 144 A N -0.692 122.173 122.820 0.075 0.000 1.902 144 A HA -0.246 4.074 4.320 -0.000 0.000 0.217 144 A C 2.258 179.891 177.584 0.082 0.000 1.181 144 A CA 1.761 53.840 52.037 0.070 0.000 0.623 144 A CB -0.680 18.345 19.000 0.042 0.000 0.818 144 A HN 0.534 nan 8.150 nan 0.000 0.443 145 E N -0.782 119.469 120.200 0.084 0.000 2.106 145 E HA -0.148 4.202 4.350 -0.000 0.000 0.192 145 E C 1.608 178.260 176.600 0.085 0.000 0.984 145 E CA 1.296 57.738 56.400 0.070 0.000 0.806 145 E CB -0.508 29.228 29.700 0.060 0.000 0.750 145 E HN 0.552 nan 8.360 nan 0.000 0.458 146 F N 1.023 120.969 119.950 -0.006 0.000 2.102 146 F HA -0.094 4.433 4.527 -0.000 0.000 0.298 146 F C 2.163 177.960 175.800 -0.005 0.000 1.105 146 F CA 1.798 59.790 58.000 -0.013 0.000 1.239 146 F CB -0.115 38.874 39.000 -0.019 0.000 0.991 146 F HN -0.071 nan 8.300 nan 0.000 0.474 147 R N 0.053 120.695 120.500 0.238 0.000 2.092 147 R HA -0.078 4.262 4.340 -0.000 0.000 0.231 147 R C 2.468 178.779 176.300 0.018 0.000 1.119 147 R CA 1.144 57.326 56.100 0.137 0.000 0.970 147 R CB -0.782 29.614 30.300 0.160 0.000 0.864 147 R HN 0.401 nan 8.270 nan 0.000 0.440 148 A N 0.953 123.784 122.820 0.019 0.000 1.930 148 A HA -0.220 4.100 4.320 -0.000 0.000 0.217 148 A C 2.021 179.587 177.584 -0.030 0.000 1.175 148 A CA 1.550 53.588 52.037 0.002 0.000 0.627 148 A CB -0.358 18.649 19.000 0.012 0.000 0.815 148 A HN 0.409 nan 8.150 nan 0.000 0.443 149 E N 0.163 120.314 120.200 -0.081 0.000 2.072 149 E HA -0.265 4.085 4.350 -0.000 0.000 0.191 149 E C 2.238 178.765 176.600 -0.122 0.000 0.985 149 E CA 1.323 57.659 56.400 -0.106 0.000 0.801 149 E CB -0.236 29.366 29.700 -0.162 0.000 0.750 149 E HN 0.864 nan 8.360 nan 0.000 0.452 150 Q N -0.405 119.255 119.800 -0.234 0.000 2.119 150 Q HA -0.100 4.240 4.340 -0.000 0.000 0.201 150 Q C 1.935 177.930 176.000 -0.008 0.000 0.972 150 Q CA 1.726 57.424 55.803 -0.176 0.000 0.847 150 Q CB -0.307 28.259 28.738 -0.286 0.000 0.903 150 Q HN 0.077 nan 8.270 nan 0.000 0.433 151 T N 1.103 115.651 114.554 -0.010 0.000 2.708 151 T HA -0.166 4.184 4.350 -0.000 0.000 0.266 151 T C 1.756 176.474 174.700 0.030 0.000 1.037 151 T CA 1.565 63.677 62.100 0.019 0.000 1.146 151 T CB -0.220 68.657 68.868 0.015 0.000 0.865 151 T HN 0.360 nan 8.240 nan 0.000 0.435 152 R N -0.244 120.275 120.500 0.031 0.000 2.081 152 R HA -0.072 4.268 4.340 -0.000 0.000 0.235 152 R C 2.173 178.510 176.300 0.061 0.000 1.131 152 R CA 1.245 57.366 56.100 0.035 0.000 0.960 152 R CB -0.479 29.840 30.300 0.032 0.000 0.856 152 R HN 0.336 nan 8.270 nan 0.000 0.436 153 F N 0.393 120.304 119.950 -0.065 0.000 2.161 153 F HA -0.214 4.313 4.527 -0.000 0.000 0.300 153 F C 1.905 177.678 175.800 -0.046 0.000 1.089 153 F CA 1.409 59.373 58.000 -0.060 0.000 1.282 153 F CB -0.125 38.827 39.000 -0.080 0.000 1.010 153 F HN -0.168 nan 8.300 nan 0.000 0.485 154 V N 0.079 120.008 119.914 0.025 0.000 2.379 154 V HA -0.261 3.859 4.120 -0.000 0.000 0.245 154 V C 2.383 178.425 176.094 -0.088 0.000 1.044 154 V CA 1.638 63.912 62.300 -0.044 0.000 1.036 154 V CB -0.623 31.211 31.823 0.018 0.000 0.664 154 V HN 0.295 nan 8.190 nan 0.000 0.453 155 L N 0.717 121.908 121.223 -0.054 0.000 2.201 155 L HA -0.163 4.177 4.340 -0.000 0.000 0.212 155 L C 2.647 179.468 176.870 -0.082 0.000 1.105 155 L CA 1.805 56.613 54.840 -0.053 0.000 0.775 155 L CB -0.631 41.412 42.059 -0.027 0.000 0.913 155 L HN 0.584 nan 8.230 nan 0.000 0.440 156 E N -0.504 119.625 120.200 -0.117 0.000 2.285 156 E HA -0.099 4.251 4.350 -0.000 0.000 0.194 156 E C 0.178 176.684 176.600 -0.156 0.000 0.997 156 E CA 0.561 56.887 56.400 -0.124 0.000 0.845 156 E CB 0.020 29.648 29.700 -0.120 0.000 0.782 156 E HN 0.378 nan 8.360 nan 0.000 0.491 157 N N 1.771 120.346 118.700 -0.208 0.000 2.804 157 N HA 0.151 4.891 4.740 -0.000 0.000 0.251 157 N C -1.993 173.431 175.510 -0.143 0.000 1.250 157 N CA -1.044 51.889 53.050 -0.195 0.000 0.820 157 N CB 1.683 39.997 38.487 -0.288 0.000 1.156 157 N HN 0.193 nan 8.380 nan 0.000 0.512 158 P HA 0.043 nan 4.420 nan 0.000 0.220 158 P C -0.065 177.199 177.300 -0.060 0.000 1.154 158 P CA 0.729 63.786 63.100 -0.071 0.000 0.830 158 P CB 0.819 32.486 31.700 -0.055 0.000 0.803 159 D N 1.005 121.368 120.400 -0.061 0.000 2.329 159 D HA 0.147 4.787 4.640 -0.000 0.000 0.232 159 D C -1.379 174.886 176.300 -0.059 0.000 1.088 159 D CA -1.885 52.085 54.000 -0.051 0.000 0.835 159 D CB 1.679 42.453 40.800 -0.044 0.000 1.078 159 D HN 0.034 nan 8.370 nan 0.000 0.495 160 P HA 0.069 nan 4.420 nan 0.000 0.236 160 P C 0.177 177.449 177.300 -0.048 0.000 1.177 160 P CA -0.036 63.033 63.100 -0.051 0.000 0.773 160 P CB 0.611 32.289 31.700 -0.036 0.000 0.878 161 R N 0.937 121.411 120.500 -0.043 0.000 2.537 161 R HA 0.076 4.416 4.340 -0.000 0.000 0.280 161 R C 1.481 177.730 176.300 -0.084 0.000 1.058 161 R CA 0.086 56.162 56.100 -0.040 0.000 1.057 161 R CB 0.623 30.910 30.300 -0.021 0.000 0.973 161 R HN 0.169 nan 8.270 nan 0.000 0.438 162 E N 1.978 122.108 120.200 -0.118 0.000 2.122 162 E HA -0.063 4.287 4.350 -0.000 0.000 0.190 162 E C 0.028 176.346 176.600 -0.469 0.000 0.977 162 E CA 0.752 56.974 56.400 -0.295 0.000 0.820 162 E CB 0.414 29.919 29.700 -0.324 0.000 0.770 162 E HN 0.505 nan 8.360 nan 0.000 0.462 163 H N 0.000 119.064 119.070 -0.010 0.000 2.539 163 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 163 H CA 0.000 56.043 56.048 -0.009 0.000 1.023 163 H CB 0.000 29.758 29.762 -0.007 0.000 1.292 163 H HN 0.000 nan 8.280 nan 0.000 0.496