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 2qs7_1_D DATA FIRST_RESID 6 DATA SEQUENCE KKKLSIIVFS GTIDKLXPVG ILTSGAAASG YEVNLFFTFW GLQAITKRSL DATA SEQUENCE NSQQPPQIDK NYEQXGPIXX QKXQEXKYPX WHQLVQQAKE IGEVKVFACS DATA SEQUENCE TTXEFFGIKR EDLAEFVDDV VGVATFLDRA EGGTTLFI 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 6 K HA 0.000 nan 4.320 nan 0.000 0.191 6 K C 0.000 176.503 176.600 -0.162 0.000 0.988 6 K CA 0.000 56.223 56.287 -0.107 0.000 0.838 6 K CB 0.000 32.458 32.500 -0.070 0.000 1.064 7 K N 2.883 123.096 120.400 -0.313 0.000 2.436 7 K HA 0.069 4.388 4.320 -0.002 0.000 0.275 7 K C -0.467 175.901 176.600 -0.387 0.000 0.999 7 K CA 0.252 56.221 56.287 -0.530 0.000 0.980 7 K CB 0.852 32.608 32.500 -1.239 0.000 0.919 7 K HN 0.420 nan 8.250 nan 0.000 0.484 8 K N 2.728 123.060 120.400 -0.112 0.000 2.501 8 K HA 0.378 4.696 4.320 -0.002 0.000 0.252 8 K C -1.982 174.804 176.600 0.310 0.000 0.934 8 K CA -0.830 55.542 56.287 0.142 0.000 0.797 8 K CB 1.118 33.660 32.500 0.069 0.000 1.270 8 K HN 0.327 nan 8.250 nan 0.000 0.431 9 L N 2.362 123.783 121.223 0.331 0.000 2.381 9 L HA 0.554 4.892 4.340 -0.002 0.000 0.274 9 L C -1.630 175.361 176.870 0.202 0.000 0.988 9 L CA 0.113 55.094 54.840 0.235 0.000 0.824 9 L CB 2.137 44.283 42.059 0.145 0.000 1.263 9 L HN 0.602 nan 8.230 nan 0.000 0.410 10 S N 5.897 121.725 115.700 0.214 0.000 2.500 10 S HA 0.779 5.247 4.470 -0.002 0.000 0.301 10 S C -0.670 174.116 174.600 0.310 0.000 1.092 10 S CA -0.437 57.952 58.200 0.315 0.000 1.030 10 S CB 1.368 64.785 63.200 0.362 0.000 1.031 10 S HN 0.518 nan 8.310 nan 0.000 0.483 11 I N 2.711 123.473 120.570 0.319 0.000 2.533 11 I HA 0.426 4.595 4.170 -0.002 0.000 0.290 11 I C -0.925 175.298 176.117 0.177 0.000 1.056 11 I CA -0.649 60.761 61.300 0.184 0.000 1.057 11 I CB 1.786 39.810 38.000 0.039 0.000 1.240 11 I HN 0.480 nan 8.210 nan 0.000 0.423 12 I N 6.402 126.991 120.570 0.031 0.000 2.301 12 I HA 0.161 4.330 4.170 -0.002 0.000 0.292 12 I C -0.183 175.732 176.117 -0.336 0.000 1.046 12 I CA -0.541 60.657 61.300 -0.171 0.000 1.282 12 I CB 1.091 38.877 38.000 -0.357 0.000 1.409 12 I HN 0.231 nan 8.210 nan 0.000 0.484 13 V N 7.583 127.291 119.914 -0.343 0.000 2.284 13 V HA 0.028 4.146 4.120 -0.002 0.000 0.260 13 V C 0.588 176.544 176.094 -0.230 0.000 1.084 13 V CA -0.061 62.000 62.300 -0.399 0.000 0.894 13 V CB 0.162 31.505 31.823 -0.800 0.000 1.119 13 V HN 0.695 nan 8.190 nan 0.000 0.484 14 F N 2.924 122.625 119.950 -0.415 0.000 2.317 14 F HA 0.165 4.691 4.527 -0.002 0.000 0.293 14 F C 1.567 177.386 175.800 0.031 0.000 1.085 14 F CA 0.479 58.332 58.000 -0.245 0.000 1.390 14 F CB 0.522 39.199 39.000 -0.538 0.000 1.077 14 F HN 0.390 nan 8.300 nan 0.000 0.517 15 S N -0.120 115.646 115.700 0.111 0.000 2.603 15 S HA 0.456 4.924 4.470 -0.002 0.000 0.268 15 S C 0.860 175.475 174.600 0.026 0.000 1.317 15 S CA -0.029 58.251 58.200 0.133 0.000 1.012 15 S CB 1.083 64.382 63.200 0.166 0.000 0.926 15 S HN 0.412 nan 8.310 nan 0.000 0.539 16 G N 0.565 109.388 108.800 0.039 0.000 3.528 16 G HA2 0.216 4.174 3.960 -0.002 0.000 0.266 16 G HA3 0.216 4.174 3.960 -0.002 0.000 0.266 16 G C 0.140 175.006 174.900 -0.057 0.000 1.004 16 G CA -0.148 44.947 45.100 -0.007 0.000 0.853 16 G HN 0.586 nan 8.290 nan 0.000 0.501 17 T N 0.957 115.479 114.554 -0.054 0.000 2.910 17 T HA 0.186 4.535 4.350 -0.002 0.000 0.293 17 T C 1.504 176.167 174.700 -0.063 0.000 1.015 17 T CA -0.339 61.735 62.100 -0.042 0.000 1.094 17 T CB 1.466 70.326 68.868 -0.013 0.000 0.968 17 T HN 0.005 nan 8.240 nan 0.000 0.521 18 I N 2.536 123.088 120.570 -0.029 0.000 2.361 18 I HA -0.131 4.038 4.170 -0.002 0.000 0.251 18 I C 2.113 178.215 176.117 -0.025 0.000 1.133 18 I CA 1.582 62.869 61.300 -0.023 0.000 1.413 18 I CB -0.266 37.764 38.000 0.050 0.000 1.073 18 I HN 0.772 nan 8.210 nan 0.000 0.424 19 D N 0.027 120.422 120.400 -0.009 0.000 2.264 19 D HA -0.225 4.413 4.640 -0.002 0.000 0.208 19 D C 1.753 178.035 176.300 -0.029 0.000 0.966 19 D CA 1.127 55.117 54.000 -0.015 0.000 0.864 19 D CB -0.372 40.425 40.800 -0.005 0.000 0.933 19 D HN 0.405 nan 8.370 nan 0.000 0.499 20 K N -0.214 120.165 120.400 -0.035 0.000 2.242 20 K HA 0.173 4.492 4.320 -0.002 0.000 0.200 20 K C 1.297 177.837 176.600 -0.100 0.000 1.050 20 K CA -0.134 56.127 56.287 -0.043 0.000 0.981 20 K CB 0.540 33.034 32.500 -0.010 0.000 0.795 20 K HN 0.125 nan 8.250 nan 0.000 0.477 24 V N 0.911 120.850 119.914 0.041 0.000 2.287 24 V HA -0.135 3.984 4.120 -0.002 0.000 0.248 24 V C 2.364 178.547 176.094 0.149 0.000 1.053 24 V CA 2.722 65.056 62.300 0.058 0.000 1.027 24 V CB -1.263 30.565 31.823 0.009 0.000 0.646 24 V HN 0.430 nan 8.190 nan 0.000 0.447 25 G N -0.426 108.517 108.800 0.239 0.000 2.402 25 G HA2 -0.187 3.772 3.960 -0.002 0.000 0.216 25 G HA3 -0.187 3.772 3.960 -0.002 0.000 0.216 25 G C 1.589 176.594 174.900 0.174 0.000 1.162 25 G CA 0.938 46.200 45.100 0.270 0.000 0.777 25 G HN 0.486 nan 8.290 nan 0.000 0.539 26 I N 0.221 120.887 120.570 0.160 0.000 2.252 26 I HA -0.097 4.072 4.170 -0.002 0.000 0.245 26 I C 2.710 178.869 176.117 0.070 0.000 1.102 26 I CA 0.588 61.967 61.300 0.132 0.000 1.385 26 I CB -0.170 37.904 38.000 0.123 0.000 1.064 26 I HN 0.116 nan 8.210 nan 0.000 0.414 27 L N -0.071 121.181 121.223 0.048 0.000 2.017 27 L HA -0.214 4.125 4.340 -0.002 0.000 0.208 27 L C 2.644 179.510 176.870 -0.007 0.000 1.073 27 L CA 1.625 56.466 54.840 0.002 0.000 0.745 27 L CB -0.810 41.248 42.059 -0.001 0.000 0.894 27 L HN 0.248 nan 8.230 nan 0.000 0.432 28 T N -1.508 113.068 114.554 0.037 0.000 2.708 28 T HA -0.223 4.125 4.350 -0.002 0.000 0.266 28 T C 2.139 176.858 174.700 0.031 0.000 1.037 28 T CA 1.745 63.869 62.100 0.041 0.000 1.146 28 T CB -0.207 68.714 68.868 0.089 0.000 0.865 28 T HN 0.278 nan 8.240 nan 0.000 0.435 29 S N 0.455 116.181 115.700 0.045 0.000 2.356 29 S HA -0.057 4.411 4.470 -0.002 0.000 0.223 29 S C 2.373 176.981 174.600 0.014 0.000 1.032 29 S CA 1.741 59.961 58.200 0.033 0.000 1.005 29 S CB -0.896 62.328 63.200 0.039 0.000 0.867 29 S HN 0.588 nan 8.310 nan 0.000 0.449 30 G N 0.650 109.451 108.800 0.002 0.000 2.421 30 G HA2 -0.010 3.948 3.960 -0.002 0.000 0.216 30 G HA3 -0.010 3.948 3.960 -0.002 0.000 0.216 30 G C 1.689 176.552 174.900 -0.061 0.000 1.171 30 G CA 0.940 46.028 45.100 -0.020 0.000 0.775 30 G HN 0.686 nan 8.290 nan 0.000 0.543 31 A N 1.174 123.918 122.820 -0.127 0.000 1.902 31 A HA 0.279 4.597 4.320 -0.002 0.000 0.217 31 A C 2.820 180.406 177.584 0.003 0.000 1.181 31 A CA 2.244 54.128 52.037 -0.255 0.000 0.623 31 A CB -0.808 17.970 19.000 -0.371 0.000 0.818 31 A HN 0.783 nan 8.150 nan 0.000 0.443 32 A N -0.059 122.781 122.820 0.034 0.000 1.902 32 A HA 0.128 4.447 4.320 -0.002 0.000 0.217 32 A C 2.502 180.130 177.584 0.075 0.000 1.181 32 A CA 2.173 54.255 52.037 0.074 0.000 0.623 32 A CB -1.038 17.991 19.000 0.048 0.000 0.818 32 A HN 1.098 nan 8.150 nan 0.000 0.443 33 A N -0.887 121.963 122.820 0.049 0.000 1.972 33 A HA -0.038 4.281 4.320 -0.002 0.000 0.219 33 A C 2.271 179.898 177.584 0.072 0.000 1.169 33 A CA 1.853 53.918 52.037 0.047 0.000 0.635 33 A CB -0.684 18.334 19.000 0.029 0.000 0.810 33 A HN 0.418 nan 8.150 nan 0.000 0.446 34 S N -1.645 114.118 115.700 0.104 0.000 2.607 34 S HA 0.307 4.776 4.470 -0.002 0.000 0.224 34 S C 1.395 176.124 174.600 0.215 0.000 0.969 34 S CA 0.943 59.243 58.200 0.166 0.000 0.927 34 S CB -0.136 63.198 63.200 0.223 0.000 0.772 34 S HN 1.605 nan 8.310 nan 0.000 0.533 35 G N 0.138 109.049 108.800 0.184 0.000 2.141 35 G HA2 -0.252 3.706 3.960 -0.002 0.000 0.231 35 G HA3 -0.252 3.706 3.960 -0.002 0.000 0.231 35 G C -0.096 174.886 174.900 0.136 0.000 0.984 35 G CA -0.341 44.834 45.100 0.125 0.000 0.660 35 G HN 0.446 nan 8.290 nan 0.000 0.525 36 Y N 0.925 121.239 120.300 0.023 0.000 2.379 36 Y HA 0.427 4.977 4.550 -0.000 0.000 0.337 36 Y C 1.022 176.940 175.900 0.029 0.000 1.238 36 Y CA -0.218 57.899 58.100 0.028 0.000 1.405 36 Y CB 0.645 39.125 38.460 0.034 0.000 1.310 36 Y HN 0.321 nan 8.280 nan 0.000 0.569 37 E N 1.919 122.209 120.200 0.149 0.000 2.259 37 E HA 0.423 4.772 4.350 -0.002 0.000 0.281 37 E C -1.628 175.076 176.600 0.175 0.000 1.037 37 E CA -0.368 56.106 56.400 0.124 0.000 0.854 37 E CB 0.600 30.347 29.700 0.079 0.000 1.051 37 E HN 0.399 nan 8.360 nan 0.000 0.409 38 V N 5.107 125.101 119.914 0.134 0.000 2.495 38 V HA 0.355 4.474 4.120 -0.002 0.000 0.298 38 V C -0.401 175.752 176.094 0.098 0.000 1.031 38 V CA -1.034 61.341 62.300 0.125 0.000 0.871 38 V CB 1.726 33.601 31.823 0.087 0.000 0.988 38 V HN 0.690 nan 8.190 nan 0.000 0.432 39 N N 4.966 123.749 118.700 0.137 0.000 2.399 39 N HA 0.620 5.359 4.740 -0.002 0.000 0.280 39 N C -1.259 174.282 175.510 0.051 0.000 1.008 39 N CA -0.379 52.740 53.050 0.115 0.000 0.894 39 N CB 2.658 41.317 38.487 0.287 0.000 1.273 39 N HN 0.508 nan 8.380 nan 0.000 0.486 40 L N 2.053 123.205 121.223 -0.118 0.000 2.322 40 L HA 0.585 4.924 4.340 -0.002 0.000 0.281 40 L C -0.858 175.866 176.870 -0.243 0.000 1.014 40 L CA -0.769 53.999 54.840 -0.119 0.000 0.815 40 L CB 1.058 43.072 42.059 -0.074 0.000 1.247 40 L HN 0.358 nan 8.230 nan 0.000 0.421 41 F N 2.481 122.461 119.950 0.049 0.000 2.430 41 F HA 0.418 4.943 4.527 -0.003 0.000 0.362 41 F C -0.313 175.456 175.800 -0.051 0.000 1.103 41 F CA -0.397 57.681 58.000 0.130 0.000 1.045 41 F CB 0.924 39.983 39.000 0.100 0.000 1.276 41 F HN 0.173 nan 8.300 nan 0.000 0.444 42 F N 1.701 121.751 119.950 0.165 0.000 2.424 42 F HA 0.498 5.023 4.527 -0.002 0.000 0.356 42 F C 0.653 176.499 175.800 0.076 0.000 1.110 42 F CA -0.222 57.833 58.000 0.092 0.000 1.161 42 F CB 1.389 40.437 39.000 0.081 0.000 1.115 42 F HN 0.299 nan 8.300 nan 0.000 0.507 43 T N 2.987 117.645 114.554 0.173 0.000 2.883 43 T HA 0.569 4.918 4.350 -0.002 0.000 0.296 43 T C 0.194 174.931 174.700 0.062 0.000 1.117 43 T CA -0.311 61.864 62.100 0.125 0.000 1.006 43 T CB 0.435 69.427 68.868 0.207 0.000 1.191 43 T HN 0.432 nan 8.240 nan 0.000 0.508 44 F N 0.021 119.871 119.950 -0.168 0.000 2.944 44 F HA -0.345 4.180 4.527 -0.003 0.000 0.240 44 F C 1.505 176.891 175.800 -0.689 0.000 1.478 44 F CA 2.517 60.204 58.000 -0.522 0.000 1.867 44 F CB -1.084 37.326 39.000 -0.983 0.000 0.505 44 F HN 0.785 nan 8.300 nan 0.000 0.300 45 W N 0.157 121.310 121.300 -0.245 0.000 2.425 45 W HA 0.156 4.815 4.660 -0.002 0.000 0.277 45 W C 2.299 178.713 176.519 -0.175 0.000 1.231 45 W CA 0.733 57.909 57.345 -0.280 0.000 1.248 45 W CB -1.150 28.122 29.460 -0.312 0.000 1.117 45 W HN 0.470 nan 8.180 nan 0.000 0.568 46 G N 0.956 109.763 108.800 0.013 0.000 2.408 46 G HA2 -0.248 3.710 3.960 -0.002 0.000 0.217 46 G HA3 -0.248 3.710 3.960 -0.002 0.000 0.217 46 G C 1.426 176.488 174.900 0.271 0.000 1.150 46 G CA 0.988 46.179 45.100 0.151 0.000 0.776 46 G HN 0.192 nan 8.290 nan 0.000 0.542 47 L N 0.204 121.514 121.223 0.144 0.000 2.056 47 L HA 0.064 4.402 4.340 -0.002 0.000 0.207 47 L C 2.769 179.650 176.870 0.017 0.000 1.078 47 L CA 2.000 56.903 54.840 0.104 0.000 0.749 47 L CB -0.593 41.494 42.059 0.047 0.000 0.901 47 L HN 0.230 nan 8.230 nan 0.000 0.433 48 Q N -0.351 119.416 119.800 -0.055 0.000 2.135 48 Q HA -0.155 4.184 4.340 -0.002 0.000 0.204 48 Q C 2.140 178.153 176.000 0.020 0.000 0.981 48 Q CA 2.004 57.767 55.803 -0.068 0.000 0.856 48 Q CB -0.395 28.285 28.738 -0.096 0.000 0.902 48 Q HN 0.638 nan 8.270 nan 0.000 0.425 49 A N 0.074 122.940 122.820 0.076 0.000 2.121 49 A HA -0.054 4.265 4.320 -0.002 0.000 0.218 49 A C 1.640 179.360 177.584 0.227 0.000 1.154 49 A CA 1.197 53.327 52.037 0.154 0.000 0.679 49 A CB -0.703 18.367 19.000 0.118 0.000 0.795 49 A HN 0.578 nan 8.150 nan 0.000 0.458 50 I N -2.131 118.503 120.570 0.108 0.000 3.941 50 I HA 0.181 4.349 4.170 -0.002 0.000 0.335 50 I C 0.511 176.610 176.117 -0.029 0.000 1.402 50 I CA 0.027 61.349 61.300 0.036 0.000 1.112 50 I CB -0.349 37.578 38.000 -0.121 0.000 1.043 50 I HN 0.086 nan 8.210 nan 0.000 0.395 51 T N -1.895 112.648 114.554 -0.017 0.000 2.913 51 T HA 0.301 4.650 4.350 -0.002 0.000 0.297 51 T C 0.835 175.493 174.700 -0.071 0.000 1.029 51 T CA -0.544 61.534 62.100 -0.036 0.000 1.104 51 T CB 1.811 70.667 68.868 -0.020 0.000 0.964 51 T HN 0.248 nan 8.240 nan 0.000 0.532 52 K N 0.814 121.163 120.400 -0.084 0.000 2.113 52 K HA -0.186 4.132 4.320 -0.002 0.000 0.208 52 K C 2.498 179.047 176.600 -0.086 0.000 1.047 52 K CA 1.529 57.750 56.287 -0.111 0.000 0.928 52 K CB -0.168 32.276 32.500 -0.092 0.000 0.716 52 K HN 0.636 nan 8.250 nan 0.000 0.446 53 R N 0.716 121.185 120.500 -0.052 0.000 2.083 53 R HA -0.154 4.185 4.340 -0.002 0.000 0.237 53 R C 2.459 178.741 176.300 -0.029 0.000 1.137 53 R CA 2.029 58.109 56.100 -0.034 0.000 0.951 53 R CB -0.368 29.922 30.300 -0.016 0.000 0.851 53 R HN 0.097 nan 8.270 nan 0.000 0.434 54 S N -0.114 115.574 115.700 -0.020 0.000 2.368 54 S HA -0.046 4.423 4.470 -0.002 0.000 0.224 54 S C 1.944 176.542 174.600 -0.003 0.000 1.029 54 S CA 1.016 59.220 58.200 0.006 0.000 0.988 54 S CB -0.184 63.037 63.200 0.035 0.000 0.838 54 S HN 0.389 nan 8.310 nan 0.000 0.462 55 L N 1.461 122.643 121.223 -0.069 0.000 2.083 55 L HA -0.046 4.292 4.340 -0.002 0.000 0.209 55 L C 1.902 178.683 176.870 -0.148 0.000 1.083 55 L CA 1.038 55.772 54.840 -0.177 0.000 0.752 55 L CB -0.532 41.304 42.059 -0.373 0.000 0.899 55 L HN 0.311 nan 8.230 nan 0.000 0.433 56 N N -0.770 117.864 118.700 -0.110 0.000 2.412 56 N HA -0.032 4.707 4.740 -0.002 0.000 0.184 56 N C 0.755 176.242 175.510 -0.038 0.000 1.101 56 N CA 0.167 53.169 53.050 -0.080 0.000 0.881 56 N CB 0.046 38.488 38.487 -0.075 0.000 0.969 56 N HN 0.061 nan 8.380 nan 0.000 0.459 57 S N 0.435 116.122 115.700 -0.020 0.000 2.558 57 S HA 0.103 4.571 4.470 -0.002 0.000 0.288 57 S C 1.353 175.958 174.600 0.008 0.000 1.318 57 S CA 0.373 58.573 58.200 -0.001 0.000 1.056 57 S CB 0.880 64.088 63.200 0.013 0.000 0.853 57 S HN 0.489 nan 8.310 nan 0.000 0.505 58 Q N 3.204 123.008 119.800 0.007 0.000 2.424 58 Q HA 0.169 4.507 4.340 -0.002 0.000 0.204 58 Q C 0.814 176.824 176.000 0.017 0.000 0.933 58 Q CA 0.513 56.322 55.803 0.010 0.000 0.929 58 Q CB -0.319 28.422 28.738 0.004 0.000 1.037 58 Q HN 0.816 nan 8.270 nan 0.000 0.511 59 Q N 1.878 121.690 119.800 0.019 0.000 2.337 59 Q HA 0.213 4.551 4.340 -0.002 0.000 0.270 59 Q C -2.088 173.931 176.000 0.031 0.000 1.002 59 Q CA -1.732 54.084 55.803 0.021 0.000 0.888 59 Q CB 0.894 29.642 28.738 0.017 0.000 1.222 59 Q HN 0.412 nan 8.270 nan 0.000 0.400 60 P HA 0.118 nan 4.420 nan 0.000 0.267 60 P C -2.304 175.021 177.300 0.043 0.000 1.205 60 P CA -0.918 62.203 63.100 0.036 0.000 0.765 60 P CB -0.444 31.272 31.700 0.026 0.000 0.828 61 P HA -0.006 nan 4.420 nan 0.000 0.266 61 P C -0.393 176.933 177.300 0.043 0.000 1.193 61 P CA 0.284 63.427 63.100 0.072 0.000 0.770 61 P CB 0.278 32.039 31.700 0.102 0.000 0.836 62 Q N 1.800 121.617 119.800 0.029 0.000 2.303 62 Q HA 0.524 4.863 4.340 -0.002 0.000 0.257 62 Q C -0.320 175.686 176.000 0.010 0.000 0.941 62 Q CA -0.735 55.073 55.803 0.007 0.000 0.931 62 Q CB 0.875 29.603 28.738 -0.018 0.000 1.215 62 Q HN 0.268 nan 8.270 nan 0.000 0.437 63 I N 1.895 122.476 120.570 0.019 0.000 2.612 63 I HA 0.107 4.276 4.170 -0.002 0.000 0.295 63 I C 0.528 176.668 176.117 0.037 0.000 1.011 63 I CA -0.467 60.856 61.300 0.039 0.000 1.326 63 I CB 1.264 39.298 38.000 0.055 0.000 1.427 63 I HN 0.850 nan 8.210 nan 0.000 0.537 64 D N 4.728 125.176 120.400 0.081 0.000 2.487 64 D HA -0.067 4.572 4.640 -0.002 0.000 0.243 64 D C 1.006 177.309 176.300 0.005 0.000 1.154 64 D CA 0.400 54.440 54.000 0.066 0.000 0.876 64 D CB 0.867 41.782 40.800 0.192 0.000 1.161 64 D HN 0.415 nan 8.370 nan 0.000 0.478 65 K N 2.876 123.240 120.400 -0.060 0.000 2.218 65 K HA -0.150 4.169 4.320 -0.002 0.000 0.205 65 K C 1.398 177.898 176.600 -0.166 0.000 1.046 65 K CA 0.745 56.980 56.287 -0.087 0.000 0.933 65 K CB 0.103 32.551 32.500 -0.086 0.000 0.728 65 K HN 0.442 nan 8.250 nan 0.000 0.454 66 N N 0.060 118.562 118.700 -0.330 0.000 2.381 66 N HA -0.125 4.614 4.740 -0.002 0.000 0.182 66 N C 0.236 175.323 175.510 -0.705 0.000 1.025 66 N CA 1.146 53.821 53.050 -0.625 0.000 0.888 66 N CB 0.171 38.064 38.487 -0.991 0.000 0.965 66 N HN 0.315 nan 8.380 nan 0.000 0.438 67 Y N 0.037 120.331 120.300 -0.010 0.000 2.698 67 Y HA 0.326 4.874 4.550 -0.002 0.000 0.261 67 Y C 1.309 177.203 175.900 -0.010 0.000 1.104 67 Y CA -0.786 57.309 58.100 -0.009 0.000 1.145 67 Y CB -0.128 38.327 38.460 -0.009 0.000 1.191 67 Y HN -0.100 nan 8.280 nan 0.000 0.564 68 E N 1.107 121.346 120.200 0.064 0.000 2.070 68 E HA -0.260 4.089 4.350 -0.002 0.000 0.197 68 E C 1.819 178.446 176.600 0.044 0.000 1.004 68 E CA 1.487 57.911 56.400 0.041 0.000 0.805 68 E CB 0.022 29.724 29.700 0.005 0.000 0.744 68 E HN 0.651 nan 8.360 nan 0.000 0.451 72 P HA 0.057 nan 4.420 nan 0.000 0.216 72 P C 1.348 178.653 177.300 0.008 0.000 1.153 72 P CA 0.481 63.589 63.100 0.013 0.000 0.858 72 P CB 0.116 31.824 31.700 0.012 0.000 0.789 83 Y N 3.135 123.431 120.300 -0.007 0.000 2.465 83 Y HA 0.126 4.674 4.550 -0.003 0.000 0.331 83 Y C -1.499 174.390 175.900 -0.019 0.000 1.102 83 Y CA -1.035 57.061 58.100 -0.008 0.000 1.358 83 Y CB 0.385 38.846 38.460 0.001 0.000 1.213 83 Y HN 0.172 nan 8.280 nan 0.000 0.525 87 H N 1.390 119.809 119.070 -1.084 0.000 2.462 87 H HA 0.192 4.747 4.556 -0.002 0.000 0.292 87 H C 1.876 177.002 175.328 -0.337 0.000 1.049 87 H CA 2.136 57.612 56.048 -0.953 0.000 1.334 87 H CB -0.791 28.110 29.762 -1.436 0.000 1.404 87 H HN 0.245 nan 8.280 nan 0.000 0.544 88 Q N 0.517 120.096 119.800 -0.367 0.000 2.119 88 Q HA -0.013 4.326 4.340 -0.002 0.000 0.201 88 Q C 2.212 178.169 176.000 -0.070 0.000 0.972 88 Q CA 1.210 56.921 55.803 -0.153 0.000 0.847 88 Q CB 0.015 28.637 28.738 -0.193 0.000 0.903 88 Q HN 0.482 nan 8.270 nan 0.000 0.433 89 L N -0.147 121.040 121.223 -0.060 0.000 2.083 89 L HA -0.178 4.161 4.340 -0.002 0.000 0.209 89 L C 2.278 179.192 176.870 0.073 0.000 1.083 89 L CA 0.718 55.565 54.840 0.012 0.000 0.752 89 L CB -0.345 41.754 42.059 0.067 0.000 0.899 89 L HN 0.103 nan 8.230 nan 0.000 0.433 90 V N -0.625 119.373 119.914 0.140 0.000 2.307 90 V HA -0.281 3.837 4.120 -0.002 0.000 0.245 90 V C 2.409 178.588 176.094 0.142 0.000 1.045 90 V CA 1.767 64.175 62.300 0.180 0.000 1.024 90 V CB -0.422 31.585 31.823 0.307 0.000 0.651 90 V HN 0.427 nan 8.190 nan 0.000 0.449 91 Q N 0.640 120.555 119.800 0.192 0.000 2.084 91 Q HA -0.200 4.138 4.340 -0.002 0.000 0.202 91 Q C 2.248 178.287 176.000 0.066 0.000 0.978 91 Q CA 2.740 58.644 55.803 0.167 0.000 0.844 91 Q CB -0.665 28.157 28.738 0.141 0.000 0.898 91 Q HN 0.693 nan 8.270 nan 0.000 0.426 92 Q N -0.244 119.576 119.800 0.033 0.000 2.124 92 Q HA 0.031 4.370 4.340 -0.002 0.000 0.202 92 Q C 2.213 178.222 176.000 0.015 0.000 0.977 92 Q CA 1.990 57.798 55.803 0.009 0.000 0.850 92 Q CB -1.194 27.534 28.738 -0.016 0.000 0.901 92 Q HN 0.641 nan 8.270 nan 0.000 0.429 93 A N 1.178 124.014 122.820 0.027 0.000 1.902 93 A HA -0.193 4.125 4.320 -0.002 0.000 0.217 93 A C 2.296 179.892 177.584 0.020 0.000 1.181 93 A CA 1.715 53.768 52.037 0.027 0.000 0.623 93 A CB -0.289 18.734 19.000 0.038 0.000 0.818 93 A HN 0.626 nan 8.150 nan 0.000 0.443 94 K N -0.313 120.097 120.400 0.016 0.000 2.103 94 K HA -0.181 4.138 4.320 -0.002 0.000 0.207 94 K C 1.905 178.508 176.600 0.003 0.000 1.048 94 K CA 1.711 57.998 56.287 -0.001 0.000 0.930 94 K CB -0.188 32.308 32.500 -0.007 0.000 0.716 94 K HN 0.651 nan 8.250 nan 0.000 0.444 95 E N 0.433 120.638 120.200 0.009 0.000 2.107 95 E HA -0.112 4.236 4.350 -0.002 0.000 0.191 95 E C 1.957 178.561 176.600 0.006 0.000 0.982 95 E CA 0.570 56.973 56.400 0.005 0.000 0.809 95 E CB 0.115 29.817 29.700 0.003 0.000 0.756 95 E HN 0.167 nan 8.360 nan 0.000 0.459 96 I N 0.059 120.635 120.570 0.009 0.000 2.480 96 I HA 0.033 4.202 4.170 -0.002 0.000 0.251 96 I C 1.204 177.333 176.117 0.019 0.000 1.124 96 I CA 0.970 62.277 61.300 0.012 0.000 1.444 96 I CB -0.194 37.813 38.000 0.013 0.000 1.098 96 I HN 0.009 nan 8.210 nan 0.000 0.428 97 G N -0.505 108.309 108.800 0.022 0.000 3.166 97 G HA2 0.233 4.192 3.960 -0.002 0.000 0.267 97 G HA3 0.233 4.192 3.960 -0.002 0.000 0.267 97 G C -0.811 174.104 174.900 0.025 0.000 1.256 97 G CA -0.373 44.746 45.100 0.031 0.000 0.859 97 G HN 0.090 nan 8.290 nan 0.000 0.590 98 E N 0.135 120.356 120.200 0.035 0.000 1.986 98 E HA 0.473 4.822 4.350 -0.002 0.000 0.264 98 E C -1.035 175.580 176.600 0.026 0.000 1.023 98 E CA -0.246 56.170 56.400 0.027 0.000 0.834 98 E CB 0.629 30.351 29.700 0.036 0.000 1.111 98 E HN 0.126 nan 8.360 nan 0.000 0.417 99 V N 5.094 125.004 119.914 -0.007 0.000 2.487 99 V HA 0.384 4.502 4.120 -0.002 0.000 0.298 99 V C -0.237 175.791 176.094 -0.109 0.000 1.028 99 V CA -0.925 61.357 62.300 -0.031 0.000 0.860 99 V CB 1.736 33.543 31.823 -0.027 0.000 0.991 99 V HN 0.428 nan 8.190 nan 0.000 0.427 100 K N 3.470 123.776 120.400 -0.156 0.000 2.292 100 K HA 0.682 5.000 4.320 -0.002 0.000 0.257 100 K C -1.103 175.165 176.600 -0.555 0.000 0.940 100 K CA -0.632 55.425 56.287 -0.382 0.000 0.811 100 K CB 2.489 34.779 32.500 -0.351 0.000 1.120 100 K HN 0.408 nan 8.250 nan 0.000 0.428 101 V N 4.585 124.080 119.914 -0.698 0.000 2.357 101 V HA 0.466 4.584 4.120 -0.002 0.000 0.284 101 V C -0.763 174.941 176.094 -0.650 0.000 1.018 101 V CA -0.751 61.227 62.300 -0.537 0.000 0.841 101 V CB 0.430 31.906 31.823 -0.578 0.000 0.991 101 V HN 0.497 nan 8.190 nan 0.000 0.437 102 F N 2.570 122.438 119.950 -0.137 0.000 2.522 102 F HA 0.830 5.356 4.527 -0.002 0.000 0.324 102 F C 0.458 176.321 175.800 0.105 0.000 1.077 102 F CA -0.712 57.245 58.000 -0.072 0.000 0.944 102 F CB 1.928 40.808 39.000 -0.200 0.000 1.175 102 F HN 0.518 nan 8.300 nan 0.000 0.468 103 A N 1.149 124.138 122.820 0.283 0.000 2.330 103 A HA 0.524 4.843 4.320 -0.002 0.000 0.327 103 A C -0.893 176.816 177.584 0.209 0.000 1.155 103 A CA -0.716 51.456 52.037 0.225 0.000 0.803 103 A CB 0.870 19.942 19.000 0.121 0.000 1.208 103 A HN 0.972 nan 8.150 nan 0.000 0.477 104 C N 3.292 122.694 119.300 0.170 0.000 2.624 104 C HA 0.364 4.822 4.460 -0.002 0.000 0.397 104 C C 1.971 176.958 174.990 -0.005 0.000 1.331 104 C CA 0.281 59.352 59.018 0.088 0.000 1.716 104 C CB -1.167 26.598 27.740 0.040 0.000 2.452 104 C HN 1.064 nan 8.230 nan 0.000 0.586 105 S N 3.749 119.441 115.700 -0.014 0.000 2.402 105 S HA -0.143 4.325 4.470 -0.002 0.000 0.229 105 S C 1.499 175.995 174.600 -0.173 0.000 1.021 105 S CA 1.912 60.077 58.200 -0.059 0.000 0.974 105 S CB -0.623 62.559 63.200 -0.029 0.000 0.800 105 S HN 0.866 nan 8.310 nan 0.000 0.484 106 T N 2.230 116.627 114.554 -0.261 0.000 2.737 106 T HA 0.008 4.357 4.350 -0.002 0.000 0.265 106 T C 1.162 175.337 174.700 -0.876 0.000 1.038 106 T CA 1.480 63.260 62.100 -0.532 0.000 1.144 106 T CB -0.720 67.835 68.868 -0.521 0.000 0.866 106 T HN 0.519 nan 8.240 nan 0.000 0.434 110 F N 0.427 120.209 119.950 -0.279 0.000 2.216 110 F HA -0.030 4.496 4.527 -0.002 0.000 0.300 110 F C 1.677 177.136 175.800 -0.568 0.000 1.085 110 F CA 1.135 58.837 58.000 -0.497 0.000 1.326 110 F CB -0.357 38.139 39.000 -0.841 0.000 1.027 110 F HN 0.025 nan 8.300 nan 0.000 0.497 111 F N -0.608 119.387 119.950 0.075 0.000 2.653 111 F HA 0.417 4.943 4.527 -0.003 0.000 0.304 111 F C 1.737 177.555 175.800 0.031 0.000 1.092 111 F CA -0.033 57.991 58.000 0.039 0.000 1.279 111 F CB -0.481 38.517 39.000 -0.002 0.000 1.044 111 F HN 0.028 nan 8.300 nan 0.000 0.564 112 G N 1.835 110.717 108.800 0.137 0.000 2.305 112 G HA2 -0.320 3.638 3.960 -0.002 0.000 0.287 112 G HA3 -0.320 3.638 3.960 -0.002 0.000 0.287 112 G C 0.142 175.094 174.900 0.085 0.000 1.036 112 G CA 0.005 45.159 45.100 0.091 0.000 0.887 112 G HN 0.367 nan 8.290 nan 0.000 0.505 113 I N -0.298 120.326 120.570 0.090 0.000 2.396 113 I HA 0.381 4.550 4.170 -0.002 0.000 0.292 113 I C 0.714 176.852 176.117 0.036 0.000 0.999 113 I CA -0.375 60.963 61.300 0.062 0.000 1.310 113 I CB 1.270 39.309 38.000 0.065 0.000 1.404 113 I HN 0.009 nan 8.210 nan 0.000 0.496 114 K N 4.731 125.146 120.400 0.026 0.000 2.238 114 K HA 0.485 4.803 4.320 -0.002 0.000 0.239 114 K C 0.698 177.307 176.600 0.014 0.000 0.987 114 K CA -0.831 55.466 56.287 0.018 0.000 0.857 114 K CB 1.745 34.254 32.500 0.016 0.000 1.154 114 K HN 0.407 nan 8.250 nan 0.000 0.439 115 R N 0.754 121.262 120.500 0.014 0.000 2.103 115 R HA -0.216 4.123 4.340 -0.002 0.000 0.242 115 R C 2.149 178.453 176.300 0.006 0.000 1.142 115 R CA 2.270 58.378 56.100 0.013 0.000 0.960 115 R CB -0.261 30.048 30.300 0.015 0.000 0.858 115 R HN 0.723 nan 8.270 nan 0.000 0.439 116 E N 0.627 120.829 120.200 0.003 0.000 2.265 116 E HA -0.160 4.189 4.350 -0.002 0.000 0.196 116 E C 0.943 177.537 176.600 -0.010 0.000 0.996 116 E CA 1.510 57.907 56.400 -0.004 0.000 0.832 116 E CB -0.497 29.201 29.700 -0.003 0.000 0.756 116 E HN 0.451 nan 8.360 nan 0.000 0.491 117 D N 0.231 120.627 120.400 -0.006 0.000 2.347 117 D HA 0.175 4.814 4.640 -0.002 0.000 0.213 117 D C 0.697 176.984 176.300 -0.021 0.000 0.985 117 D CA 0.279 54.272 54.000 -0.011 0.000 0.879 117 D CB -0.091 40.709 40.800 0.001 0.000 0.919 117 D HN 0.384 nan 8.370 nan 0.000 0.526 118 L N 0.733 121.948 121.223 -0.015 0.000 2.399 118 L HA 0.410 4.748 4.340 -0.002 0.000 0.266 118 L C 0.778 177.628 176.870 -0.034 0.000 1.114 118 L CA -1.041 53.789 54.840 -0.016 0.000 0.804 118 L CB 0.937 43.000 42.059 0.006 0.000 1.146 118 L HN -0.139 nan 8.230 nan 0.000 0.451 119 A N 1.317 124.104 122.820 -0.055 0.000 2.555 119 A HA 0.265 4.583 4.320 -0.002 0.000 0.233 119 A C 1.203 178.780 177.584 -0.012 0.000 1.060 119 A CA 0.565 52.521 52.037 -0.135 0.000 0.759 119 A CB 0.131 18.907 19.000 -0.373 0.000 0.995 119 A HN 0.955 nan 8.150 nan 0.000 0.506 120 E N 1.898 122.056 120.200 -0.070 0.000 2.204 120 E HA -0.155 4.194 4.350 -0.002 0.000 0.195 120 E C 1.190 177.855 176.600 0.108 0.000 0.990 120 E CA 1.678 58.075 56.400 -0.004 0.000 0.821 120 E CB -0.749 28.922 29.700 -0.047 0.000 0.750 120 E HN 1.372 nan 8.360 nan 0.000 0.477 121 F N 0.130 120.010 119.950 -0.116 0.000 2.802 121 F HA 0.332 4.858 4.527 -0.002 0.000 0.300 121 F C 0.511 176.232 175.800 -0.132 0.000 1.168 121 F CA -0.951 56.979 58.000 -0.116 0.000 1.433 121 F CB -1.167 37.763 39.000 -0.117 0.000 1.115 121 F HN -0.073 nan 8.300 nan 0.000 0.582 122 V N 3.156 123.169 119.914 0.165 0.000 2.508 122 V HA 0.001 4.120 4.120 -0.002 0.000 0.281 122 V C 1.023 177.051 176.094 -0.111 0.000 1.041 122 V CA -0.004 62.248 62.300 -0.079 0.000 1.016 122 V CB 0.860 32.683 31.823 0.001 0.000 0.984 122 V HN 0.226 nan 8.190 nan 0.000 0.478 123 D N 2.215 122.471 120.400 -0.240 0.000 2.240 123 D HA 0.076 4.714 4.640 -0.002 0.000 0.206 123 D C 0.387 176.617 176.300 -0.116 0.000 0.963 123 D CA 0.944 54.811 54.000 -0.221 0.000 0.863 123 D CB 0.616 41.177 40.800 -0.399 0.000 0.973 123 D HN 0.613 nan 8.370 nan 0.000 0.501 124 D N -1.030 119.327 120.400 -0.072 0.000 2.694 124 D HA 0.167 4.806 4.640 -0.002 0.000 0.260 124 D C -1.504 174.915 176.300 0.198 0.000 1.250 124 D CA -0.492 53.577 54.000 0.116 0.000 0.763 124 D CB 2.435 43.397 40.800 0.271 0.000 1.311 124 D HN -0.342 nan 8.370 nan 0.000 0.420 125 V N 1.717 121.733 119.914 0.170 0.000 2.384 125 V HA 0.681 4.799 4.120 -0.002 0.000 0.287 125 V C 0.228 176.415 176.094 0.156 0.000 1.020 125 V CA -0.517 61.873 62.300 0.150 0.000 0.850 125 V CB 1.177 33.050 31.823 0.083 0.000 0.987 125 V HN 0.459 nan 8.190 nan 0.000 0.436 126 V N 2.284 122.300 119.914 0.170 0.000 3.181 126 V HA 1.049 5.167 4.120 -0.002 0.000 0.308 126 V C 0.152 176.304 176.094 0.097 0.000 1.214 126 V CA -0.341 62.033 62.300 0.124 0.000 1.053 126 V CB 1.666 33.555 31.823 0.111 0.000 1.069 126 V HN 0.854 nan 8.190 nan 0.000 0.441 127 G N -0.519 108.316 108.800 0.058 0.000 2.531 127 G HA2 0.501 4.459 3.960 -0.002 0.000 0.313 127 G HA3 0.501 4.459 3.960 -0.002 0.000 0.313 127 G C 0.603 175.529 174.900 0.043 0.000 1.238 127 G CA -0.050 45.071 45.100 0.035 0.000 0.994 127 G HN 0.999 nan 8.290 nan 0.000 0.493 128 V N 0.856 120.785 119.914 0.026 0.000 2.282 128 V HA -0.240 3.879 4.120 -0.002 0.000 0.249 128 V C 3.271 179.416 176.094 0.085 0.000 1.057 128 V CA 2.959 65.282 62.300 0.039 0.000 1.032 128 V CB -0.823 31.017 31.823 0.028 0.000 0.645 128 V HN 0.832 nan 8.190 nan 0.000 0.447 129 A N -0.992 121.853 122.820 0.041 0.000 1.940 129 A HA -0.241 4.078 4.320 -0.002 0.000 0.219 129 A C 2.347 179.916 177.584 -0.025 0.000 1.176 129 A CA 2.525 54.570 52.037 0.013 0.000 0.631 129 A CB -0.937 18.064 19.000 0.002 0.000 0.814 129 A HN 0.546 nan 8.150 nan 0.000 0.446 130 T N -0.398 114.148 114.554 -0.014 0.000 2.746 130 T HA -0.155 4.194 4.350 -0.002 0.000 0.267 130 T C 1.580 176.227 174.700 -0.089 0.000 1.039 130 T CA 1.555 63.630 62.100 -0.041 0.000 1.142 130 T CB -0.478 68.376 68.868 -0.023 0.000 0.866 130 T HN 0.601 nan 8.240 nan 0.000 0.444 131 F N 2.218 121.985 119.950 -0.306 0.000 2.065 131 F HA -0.169 4.358 4.527 -0.000 0.000 0.298 131 F C 1.798 177.278 175.800 -0.533 0.000 1.112 131 F CA 1.166 58.633 58.000 -0.888 0.000 1.212 131 F CB -0.782 37.553 39.000 -1.108 0.000 0.975 131 F HN -0.016 nan 8.300 nan 0.000 0.476 132 L N 1.041 121.863 121.223 -0.669 0.000 2.042 132 L HA -0.215 4.123 4.340 -0.002 0.000 0.210 132 L C 2.239 178.794 176.870 -0.525 0.000 1.076 132 L CA 1.887 56.224 54.840 -0.838 0.000 0.749 132 L CB -1.431 40.487 42.059 -0.236 0.000 0.893 132 L HN 0.192 nan 8.230 nan 0.000 0.432 133 D N -0.976 119.248 120.400 -0.294 0.000 2.117 133 D HA -0.182 4.457 4.640 -0.002 0.000 0.197 133 D C 2.413 178.612 176.300 -0.168 0.000 0.987 133 D CA 0.958 54.849 54.000 -0.181 0.000 0.829 133 D CB -0.055 40.682 40.800 -0.105 0.000 0.961 133 D HN 0.197 nan 8.370 nan 0.000 0.460 134 R N 0.187 120.589 120.500 -0.163 0.000 2.115 134 R HA 0.003 4.341 4.340 -0.002 0.000 0.230 134 R C 2.024 178.281 176.300 -0.072 0.000 1.111 134 R CA 1.126 57.200 56.100 -0.044 0.000 0.976 134 R CB -0.022 30.352 30.300 0.123 0.000 0.870 134 R HN 0.085 nan 8.270 nan 0.000 0.445 135 A N 0.568 123.221 122.820 -0.278 0.000 2.067 135 A HA -0.077 4.242 4.320 -0.002 0.000 0.217 135 A C 0.705 178.177 177.584 -0.187 0.000 1.156 135 A CA 0.081 51.960 52.037 -0.264 0.000 0.683 135 A CB -0.235 18.377 19.000 -0.645 0.000 0.808 135 A HN 0.400 nan 8.150 nan 0.000 0.455 136 E N -0.508 119.570 120.200 -0.203 0.000 2.529 136 E HA 0.237 4.586 4.350 -0.002 0.000 0.259 136 E C 1.205 177.763 176.600 -0.070 0.000 0.966 136 E CA 0.703 57.024 56.400 -0.132 0.000 0.937 136 E CB -0.070 29.559 29.700 -0.119 0.000 0.923 136 E HN 0.694 nan 8.360 nan 0.000 0.468 137 G N 2.581 111.351 108.800 -0.049 0.000 2.199 137 G HA2 -0.244 3.715 3.960 -0.002 0.000 0.254 137 G HA3 -0.244 3.715 3.960 -0.002 0.000 0.254 137 G C 0.375 175.271 174.900 -0.008 0.000 0.982 137 G CA 0.063 45.148 45.100 -0.026 0.000 0.632 137 G HN 0.895 nan 8.290 nan 0.000 0.529 138 G N -1.163 107.639 108.800 0.003 0.000 2.887 138 G HA2 0.635 4.593 3.960 -0.002 0.000 0.277 138 G HA3 0.635 4.593 3.960 -0.002 0.000 0.277 138 G C -0.179 174.761 174.900 0.065 0.000 1.346 138 G CA 0.407 45.532 45.100 0.043 0.000 1.058 138 G HN 0.561 nan 8.290 nan 0.000 0.535 139 T N 0.856 115.478 114.554 0.113 0.000 2.884 139 T HA 0.521 4.869 4.350 -0.002 0.000 0.298 139 T C -0.245 174.526 174.700 0.118 0.000 0.998 139 T CA 0.432 62.599 62.100 0.112 0.000 1.124 139 T CB 0.937 69.886 68.868 0.135 0.000 0.931 139 T HN 0.400 nan 8.240 nan 0.000 0.531 140 T N 4.193 118.816 114.554 0.114 0.000 2.928 140 T HA 0.584 4.932 4.350 -0.002 0.000 0.296 140 T C -0.651 174.147 174.700 0.163 0.000 1.000 140 T CA -0.630 61.566 62.100 0.159 0.000 0.989 140 T CB 0.754 69.715 68.868 0.156 0.000 1.005 140 T HN 0.340 nan 8.240 nan 0.000 0.442 141 L N 2.531 123.861 121.223 0.179 0.000 2.370 141 L HA 0.700 5.039 4.340 -0.002 0.000 0.266 141 L C -1.200 175.784 176.870 0.189 0.000 1.002 141 L CA -1.151 53.783 54.840 0.157 0.000 0.818 141 L CB 2.124 44.245 42.059 0.103 0.000 1.325 141 L HN 0.583 nan 8.230 nan 0.000 0.418 142 F N 3.275 123.239 119.950 0.023 0.000 2.427 142 F HA 0.657 5.182 4.527 -0.003 0.000 0.348 142 F C -0.518 175.284 175.800 0.004 0.000 1.125 142 F CA -0.343 57.651 58.000 -0.011 0.000 0.989 142 F CB 0.711 39.673 39.000 -0.063 0.000 1.165 142 F HN 0.189 nan 8.300 nan 0.000 0.442 143 I N 0.000 120.472 120.570 -0.163 0.000 2.984 143 I HA 0.000 4.169 4.170 -0.002 0.000 0.288 143 I CA 0.000 61.275 61.300 -0.042 0.000 1.566 143 I CB 0.000 37.967 38.000 -0.055 0.000 1.214 143 I HN 0.000 nan 8.210 nan 0.000 0.494