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 3kf8_1_B DATA FIRST_RESID 2 DATA SEQUENCE SKIILIPSNI PQEFPEASIS NPERLRILAQ VKDFIPHEST IVIDKVPTIT DATA SEQUENCE SEQSTYINIC IFNLLEACSS RVLVPGTLVN IDAFYDGESI NPVDIYEVNG DATA SEQUENCE ANFTMENIQL IDEMNNSIGK F 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 0.000 174.665 174.600 0.109 0.000 1.055 2 S CA 0.000 58.240 58.200 0.067 0.000 1.107 2 S CB 0.000 63.225 63.200 0.042 0.000 0.593 3 K N 1.591 122.071 120.400 0.135 0.000 2.536 3 K HA 0.584 4.904 4.320 0.000 0.000 0.269 3 K C -1.291 175.365 176.600 0.094 0.000 0.965 3 K CA -0.764 55.605 56.287 0.137 0.000 0.860 3 K CB 2.181 34.814 32.500 0.221 0.000 1.423 3 K HN 0.378 nan 8.250 nan 0.000 0.438 4 I N 2.932 123.538 120.570 0.060 0.000 2.339 4 I HA 0.254 4.424 4.170 0.000 0.000 0.290 4 I C -0.637 175.507 176.117 0.046 0.000 0.994 4 I CA -0.901 60.422 61.300 0.039 0.000 1.191 4 I CB 0.940 38.953 38.000 0.021 0.000 1.343 4 I HN 0.333 nan 8.210 nan 0.000 0.458 5 I N 7.140 127.738 120.570 0.046 0.000 2.342 5 I HA 0.156 4.326 4.170 0.000 0.000 0.291 5 I C 0.828 176.964 176.117 0.033 0.000 1.010 5 I CA 0.322 61.645 61.300 0.038 0.000 1.308 5 I CB 1.167 39.192 38.000 0.041 0.000 1.400 5 I HN 0.535 nan 8.210 nan 0.000 0.488 6 L N 6.227 127.469 121.223 0.032 0.000 2.609 6 L HA 0.360 4.700 4.340 0.000 0.000 0.230 6 L C 0.317 177.199 176.870 0.020 0.000 1.087 6 L CA 0.451 55.317 54.840 0.044 0.000 0.874 6 L CB 0.188 42.282 42.059 0.058 0.000 1.114 6 L HN 0.422 nan 8.230 nan 0.000 0.488 7 I N 0.527 121.101 120.570 0.007 0.000 2.464 7 I HA 0.193 4.363 4.170 0.000 0.000 0.277 7 I C -1.752 174.361 176.117 -0.008 0.000 1.040 7 I CA -1.623 59.677 61.300 0.000 0.000 1.153 7 I CB 1.694 39.692 38.000 -0.005 0.000 1.274 7 I HN -0.211 nan 8.210 nan 0.000 0.469 8 P HA -0.212 nan 4.420 nan 0.000 0.216 8 P C 1.554 178.838 177.300 -0.026 0.000 1.154 8 P CA 1.426 64.516 63.100 -0.016 0.000 0.865 8 P CB 0.171 31.867 31.700 -0.007 0.000 0.789 9 S N -2.183 113.514 115.700 -0.006 0.000 2.555 9 S HA -0.040 4.430 4.470 0.000 0.000 0.230 9 S C 1.538 176.121 174.600 -0.029 0.000 0.978 9 S CA 0.749 58.943 58.200 -0.010 0.000 0.934 9 S CB -1.031 62.176 63.200 0.010 0.000 0.766 9 S HN 0.078 nan 8.310 nan 0.000 0.533 10 N N 1.285 119.962 118.700 -0.039 0.000 2.398 10 N HA 0.335 5.075 4.740 0.000 0.000 0.188 10 N C 1.225 176.684 175.510 -0.086 0.000 1.122 10 N CA 0.118 53.135 53.050 -0.055 0.000 0.866 10 N CB -0.391 38.063 38.487 -0.054 0.000 0.970 10 N HN 0.457 nan 8.380 nan 0.000 0.462 11 I N 1.948 122.456 120.570 -0.103 0.000 2.118 11 I HA -0.235 3.936 4.170 0.000 0.000 0.241 11 I C -0.572 175.454 176.117 -0.152 0.000 1.070 11 I CA 1.514 62.724 61.300 -0.151 0.000 1.327 11 I CB -1.294 36.514 38.000 -0.320 0.000 1.034 11 I HN 0.113 nan 8.210 nan 0.000 0.405 12 P HA -0.172 nan 4.420 nan 0.000 0.218 12 P C 1.296 178.646 177.300 0.085 0.000 1.149 12 P CA 1.542 64.695 63.100 0.089 0.000 0.817 12 P CB -0.042 31.735 31.700 0.128 0.000 0.785 13 Q N -0.277 119.520 119.800 -0.005 0.000 2.230 13 Q HA -0.090 4.250 4.340 0.000 0.000 0.202 13 Q C 2.164 178.098 176.000 -0.110 0.000 0.963 13 Q CA 1.132 56.915 55.803 -0.033 0.000 0.866 13 Q CB -0.570 28.142 28.738 -0.044 0.000 0.931 13 Q HN 0.323 nan 8.270 nan 0.000 0.452 14 E N -0.778 119.288 120.200 -0.223 0.000 2.158 14 E HA 0.001 4.352 4.350 0.000 0.000 0.191 14 E C -0.273 175.854 176.600 -0.788 0.000 0.982 14 E CA 0.627 56.688 56.400 -0.565 0.000 0.823 14 E CB 0.309 29.515 29.700 -0.822 0.000 0.766 14 E HN 0.328 nan 8.360 nan 0.000 0.468 15 F N 1.011 121.018 119.950 0.094 0.000 2.622 15 F HA 0.242 4.769 4.527 0.000 0.000 0.338 15 F C -1.667 174.252 175.800 0.199 0.000 1.334 15 F CA -1.701 56.397 58.000 0.163 0.000 1.179 15 F CB 1.489 40.645 39.000 0.260 0.000 1.471 15 F HN -0.132 nan 8.300 nan 0.000 0.576 16 P HA -0.139 nan 4.420 nan 0.000 0.225 16 P C 0.886 178.269 177.300 0.138 0.000 1.148 16 P CA 1.269 64.465 63.100 0.159 0.000 0.779 16 P CB 0.520 32.271 31.700 0.085 0.000 0.780 17 E N -0.465 119.827 120.200 0.153 0.000 2.474 17 E HA 0.284 4.634 4.350 0.000 0.000 0.195 17 E C 0.699 177.342 176.600 0.071 0.000 1.039 17 E CA -0.303 56.157 56.400 0.099 0.000 0.881 17 E CB -0.325 29.431 29.700 0.094 0.000 0.970 17 E HN 0.174 nan 8.360 nan 0.000 0.486 18 A N 0.634 123.504 122.820 0.084 0.000 2.466 18 A HA 0.479 4.799 4.320 0.000 0.000 0.238 18 A C 0.368 177.868 177.584 -0.140 0.000 1.074 18 A CA 0.496 52.500 52.037 -0.054 0.000 0.774 18 A CB 0.202 19.089 19.000 -0.188 0.000 1.015 18 A HN 0.239 nan 8.150 nan 0.000 0.498 19 S N 0.111 115.725 115.700 -0.144 0.000 2.615 19 S HA 0.402 4.872 4.470 0.000 0.000 0.268 19 S C 0.419 174.957 174.600 -0.104 0.000 1.146 19 S CA -0.195 57.930 58.200 -0.124 0.000 0.818 19 S CB -0.065 63.095 63.200 -0.067 0.000 1.111 19 S HN 0.556 nan 8.310 nan 0.000 0.465 20 I N 1.353 121.871 120.570 -0.087 0.000 2.454 20 I HA -0.129 4.041 4.170 0.000 0.000 0.254 20 I C 2.167 178.246 176.117 -0.064 0.000 1.156 20 I CA 1.312 62.568 61.300 -0.074 0.000 1.433 20 I CB -0.494 37.470 38.000 -0.060 0.000 1.082 20 I HN 0.688 nan 8.210 nan 0.000 0.432 21 S N 0.405 116.074 115.700 -0.051 0.000 2.461 21 S HA 0.051 4.521 4.470 0.000 0.000 0.228 21 S C 0.678 175.259 174.600 -0.033 0.000 1.005 21 S CA 0.645 58.822 58.200 -0.039 0.000 0.942 21 S CB -0.024 63.160 63.200 -0.028 0.000 0.776 21 S HN 0.434 nan 8.310 nan 0.000 0.514 22 N N 1.517 120.197 118.700 -0.033 0.000 2.726 22 N HA 0.235 4.975 4.740 0.000 0.000 0.253 22 N C -3.174 172.325 175.510 -0.018 0.000 1.530 22 N CA -0.786 52.255 53.050 -0.015 0.000 0.772 22 N CB 1.632 40.119 38.487 -0.001 0.000 1.220 22 N HN 0.238 nan 8.380 nan 0.000 0.508 23 P HA 0.176 nan 4.420 nan 0.000 0.272 23 P C -0.400 176.941 177.300 0.069 0.000 1.240 23 P CA -0.014 63.101 63.100 0.025 0.000 0.791 23 P CB 1.317 33.053 31.700 0.060 0.000 0.978 24 E N 0.745 120.959 120.200 0.023 0.000 2.165 24 E HA 0.273 4.623 4.350 0.000 0.000 0.266 24 E C -0.430 176.041 176.600 -0.216 0.000 0.889 24 E CA -0.714 55.586 56.400 -0.167 0.000 0.756 24 E CB 0.593 29.959 29.700 -0.557 0.000 1.131 24 E HN 0.140 nan 8.360 nan 0.000 0.411 25 R N 3.502 123.840 120.500 -0.270 0.000 2.537 25 R HA 0.346 4.687 4.340 0.000 0.000 0.280 25 R C -0.432 175.631 176.300 -0.395 0.000 1.058 25 R CA 0.151 55.920 56.100 -0.552 0.000 1.057 25 R CB -0.009 30.041 30.300 -0.416 0.000 0.973 25 R HN 0.604 nan 8.270 nan 0.000 0.438 26 L N 2.234 123.233 121.223 -0.373 0.000 2.341 26 L HA 0.595 4.935 4.340 0.000 0.000 0.254 26 L C -0.191 176.587 176.870 -0.153 0.000 1.040 26 L CA -0.994 53.724 54.840 -0.203 0.000 0.837 26 L CB 2.504 44.474 42.059 -0.149 0.000 1.425 26 L HN 0.411 nan 8.230 nan 0.000 0.414 27 R N 1.319 121.772 120.500 -0.077 0.000 2.510 27 R HA 0.639 4.979 4.340 0.000 0.000 0.294 27 R C -1.737 174.541 176.300 -0.036 0.000 1.056 27 R CA -0.361 55.700 56.100 -0.065 0.000 0.918 27 R CB 1.476 31.750 30.300 -0.044 0.000 1.187 27 R HN 0.520 nan 8.270 nan 0.000 0.437 28 I N 5.425 125.965 120.570 -0.051 0.000 2.404 28 I HA 0.354 4.524 4.170 0.000 0.000 0.293 28 I C -0.435 175.666 176.117 -0.027 0.000 0.992 28 I CA -0.868 60.414 61.300 -0.029 0.000 1.149 28 I CB 1.869 39.847 38.000 -0.038 0.000 1.315 28 I HN 0.390 nan 8.210 nan 0.000 0.446 29 L N 6.256 127.494 121.223 0.024 0.000 2.298 29 L HA 0.819 5.159 4.340 0.000 0.000 0.284 29 L C -0.112 176.777 176.870 0.032 0.000 1.013 29 L CA -0.224 54.667 54.840 0.086 0.000 0.824 29 L CB 1.413 43.615 42.059 0.239 0.000 1.221 29 L HN 0.784 nan 8.230 nan 0.000 0.418 30 A N 3.603 126.401 122.820 -0.036 0.000 2.583 30 A HA 0.635 4.955 4.320 0.000 0.000 0.289 30 A C -1.607 175.889 177.584 -0.147 0.000 1.151 30 A CA -0.571 51.410 52.037 -0.094 0.000 0.695 30 A CB 2.144 21.101 19.000 -0.072 0.000 1.290 30 A HN 0.591 nan 8.150 nan 0.000 0.419 31 Q N 0.619 120.321 119.800 -0.164 0.000 2.312 31 Q HA 0.597 4.937 4.340 0.000 0.000 0.263 31 Q C -1.511 174.395 176.000 -0.157 0.000 0.995 31 Q CA -0.597 55.102 55.803 -0.172 0.000 0.853 31 Q CB 1.711 30.336 28.738 -0.188 0.000 1.300 31 Q HN 0.574 nan 8.270 nan 0.000 0.448 32 V N 5.481 125.317 119.914 -0.130 0.000 2.470 32 V HA 0.060 4.180 4.120 0.000 0.000 0.276 32 V C 0.780 176.790 176.094 -0.139 0.000 1.040 32 V CA 0.028 62.258 62.300 -0.117 0.000 1.008 32 V CB 1.001 32.776 31.823 -0.080 0.000 0.990 32 V HN 0.806 nan 8.190 nan 0.000 0.477 33 K N 2.196 122.476 120.400 -0.200 0.000 2.276 33 K HA 0.245 4.565 4.320 0.000 0.000 0.198 33 K C 0.237 176.771 176.600 -0.111 0.000 1.052 33 K CA 0.448 56.594 56.287 -0.234 0.000 0.984 33 K CB 0.345 32.518 32.500 -0.544 0.000 0.836 33 K HN 0.737 nan 8.250 nan 0.000 0.490 34 D N -1.560 118.805 120.400 -0.058 0.000 2.671 34 D HA 0.249 4.889 4.640 0.000 0.000 0.273 34 D C -1.834 174.546 176.300 0.132 0.000 1.264 34 D CA -0.642 53.377 54.000 0.032 0.000 0.788 34 D CB 1.261 42.072 40.800 0.018 0.000 1.324 34 D HN -0.179 nan 8.370 nan 0.000 0.424 35 F N 1.777 121.709 119.950 -0.029 0.000 2.557 35 F HA 0.579 5.106 4.527 0.000 0.000 0.316 35 F C -1.256 174.531 175.800 -0.021 0.000 1.141 35 F CA -0.842 57.143 58.000 -0.024 0.000 0.922 35 F CB 1.032 40.024 39.000 -0.014 0.000 1.194 35 F HN 0.255 nan 8.300 nan 0.000 0.443 36 I N 9.637 129.835 120.570 -0.621 0.000 2.310 36 I HA 0.264 4.434 4.170 0.000 0.000 0.287 36 I C -1.554 173.937 176.117 -1.043 0.000 1.073 36 I CA -1.776 59.137 61.300 -0.646 0.000 1.216 36 I CB 1.312 39.037 38.000 -0.459 0.000 1.415 36 I HN 0.463 nan 8.210 nan 0.000 0.480 37 P HA -0.217 nan 4.420 nan 0.000 0.216 37 P C 1.274 178.414 177.300 -0.268 0.000 1.153 37 P CA 1.661 64.357 63.100 -0.672 0.000 0.848 37 P CB -0.190 31.376 31.700 -0.223 0.000 0.787 38 H N -0.286 118.661 119.070 -0.204 0.000 2.545 38 H HA 0.106 4.662 4.556 0.000 0.000 0.282 38 H C 0.722 175.971 175.328 -0.131 0.000 1.020 38 H CA 0.734 56.709 56.048 -0.123 0.000 1.243 38 H CB -0.618 29.087 29.762 -0.094 0.000 1.377 38 H HN 0.285 nan 8.280 nan 0.000 0.581 39 E N 0.494 120.435 120.200 -0.431 0.000 2.630 39 E HA 0.118 4.468 4.350 0.000 0.000 0.218 39 E C -0.284 176.198 176.600 -0.196 0.000 0.977 39 E CA -0.087 56.127 56.400 -0.310 0.000 1.038 39 E CB 0.796 30.281 29.700 -0.359 0.000 1.051 39 E HN 0.200 nan 8.360 nan 0.000 0.487 40 S N 1.124 116.731 115.700 -0.155 0.000 3.559 40 S HA -0.151 4.319 4.470 0.000 0.000 0.369 40 S C -0.165 174.514 174.600 0.132 0.000 0.987 40 S CA 0.972 59.235 58.200 0.105 0.000 1.187 40 S CB -1.340 62.041 63.200 0.302 0.000 0.914 40 S HN 0.231 nan 8.310 nan 0.000 0.480 41 T N 1.937 116.474 114.554 -0.030 0.000 2.812 41 T HA 0.638 4.988 4.350 0.000 0.000 0.282 41 T C 0.386 175.172 174.700 0.143 0.000 0.990 41 T CA -0.725 61.400 62.100 0.042 0.000 0.960 41 T CB 1.029 69.861 68.868 -0.060 0.000 0.948 41 T HN 0.459 nan 8.240 nan 0.000 0.438 42 I N 0.339 121.030 120.570 0.203 0.000 2.392 42 I HA 0.763 4.933 4.170 0.000 0.000 0.295 42 I C -0.563 175.599 176.117 0.075 0.000 0.985 42 I CA -1.197 60.225 61.300 0.204 0.000 1.221 42 I CB 1.251 39.333 38.000 0.138 0.000 1.366 42 I HN 0.188 nan 8.210 nan 0.000 0.467 43 V N 7.025 126.962 119.914 0.037 0.000 2.370 43 V HA 0.469 4.589 4.120 0.000 0.000 0.279 43 V C 0.298 176.330 176.094 -0.104 0.000 1.029 43 V CA -0.418 61.870 62.300 -0.020 0.000 0.870 43 V CB 0.983 32.793 31.823 -0.022 0.000 0.984 43 V HN 0.734 nan 8.190 nan 0.000 0.451 44 I N 1.162 121.675 120.570 -0.095 0.000 3.067 44 I HA 0.968 5.138 4.170 0.000 0.000 0.312 44 I C -0.817 175.210 176.117 -0.150 0.000 1.073 44 I CA -0.621 60.597 61.300 -0.136 0.000 1.016 44 I CB 2.485 40.439 38.000 -0.076 0.000 1.227 44 I HN 0.507 nan 8.210 nan 0.000 0.456 45 D N 0.860 121.168 120.400 -0.154 0.000 2.643 45 D HA 0.308 4.948 4.640 0.000 0.000 0.283 45 D C -1.430 174.832 176.300 -0.064 0.000 1.242 45 D CA -0.650 53.307 54.000 -0.071 0.000 0.863 45 D CB 1.838 42.582 40.800 -0.094 0.000 1.382 45 D HN 0.748 nan 8.370 nan 0.000 0.444 46 K N 0.076 120.463 120.400 -0.021 0.000 2.469 46 K HA 0.316 4.637 4.320 0.000 0.000 0.274 46 K C -0.342 176.202 176.600 -0.094 0.000 0.983 46 K CA -0.617 55.647 56.287 -0.038 0.000 0.974 46 K CB 0.416 32.912 32.500 -0.007 0.000 0.913 46 K HN 0.101 nan 8.250 nan 0.000 0.493 47 V N 5.003 124.823 119.914 -0.157 0.000 2.529 47 V HA -0.038 4.082 4.120 0.000 0.000 0.292 47 V C -1.356 174.637 176.094 -0.169 0.000 1.028 47 V CA -1.138 60.990 62.300 -0.286 0.000 1.074 47 V CB 0.400 31.839 31.823 -0.641 0.000 0.958 47 V HN 0.861 nan 8.190 nan 0.000 0.481 48 P HA -0.280 nan 4.420 nan 0.000 0.222 48 P C 1.836 179.111 177.300 -0.042 0.000 0.846 48 P CA 2.421 65.479 63.100 -0.070 0.000 1.068 48 P CB -0.300 31.359 31.700 -0.067 0.000 0.669 49 T N -3.065 111.468 114.554 -0.034 0.000 3.052 49 T HA -0.198 4.152 4.350 0.000 0.000 0.270 49 T C 1.640 176.351 174.700 0.019 0.000 1.181 49 T CA 1.052 63.150 62.100 -0.002 0.000 1.079 49 T CB -1.416 67.457 68.868 0.008 0.000 0.817 49 T HN 0.027 nan 8.240 nan 0.000 0.592 50 I N 0.359 120.941 120.570 0.020 0.000 2.163 50 I HA -0.007 4.163 4.170 0.000 0.000 0.240 50 I C 1.666 177.805 176.117 0.036 0.000 1.081 50 I CA 1.190 62.521 61.300 0.052 0.000 1.353 50 I CB -0.170 37.873 38.000 0.071 0.000 1.054 50 I HN 0.403 nan 8.210 nan 0.000 0.407 51 T N -2.068 112.499 114.554 0.022 0.000 2.816 51 T HA 0.263 4.613 4.350 0.000 0.000 0.299 51 T C 0.479 175.185 174.700 0.011 0.000 1.230 51 T CA -0.116 61.994 62.100 0.017 0.000 1.007 51 T CB 1.614 70.492 68.868 0.016 0.000 1.289 51 T HN 0.127 nan 8.240 nan 0.000 0.508 52 S N 0.220 115.925 115.700 0.008 0.000 2.524 52 S HA 0.264 4.734 4.470 0.000 0.000 0.215 52 S C 0.556 175.158 174.600 0.003 0.000 0.986 52 S CA -0.290 57.913 58.200 0.005 0.000 0.911 52 S CB -0.228 62.974 63.200 0.004 0.000 0.805 52 S HN 0.764 nan 8.310 nan 0.000 0.501 53 E N 2.179 122.381 120.200 0.003 0.000 2.442 53 E HA -0.014 4.336 4.350 0.000 0.000 0.262 53 E C 0.070 176.670 176.600 0.001 0.000 1.004 53 E CA -0.155 56.245 56.400 -0.000 0.000 0.928 53 E CB 0.426 30.125 29.700 -0.002 0.000 0.937 53 E HN 0.452 nan 8.360 nan 0.000 0.446 54 Q N 1.940 121.738 119.800 -0.004 0.000 2.386 54 Q HA 0.044 4.384 4.340 0.000 0.000 0.282 54 Q C -1.042 174.957 176.000 -0.001 0.000 1.050 54 Q CA 0.399 56.199 55.803 -0.005 0.000 0.918 54 Q CB 0.783 29.514 28.738 -0.011 0.000 1.266 54 Q HN 0.385 nan 8.270 nan 0.000 0.423 55 S N 1.129 116.832 115.700 0.004 0.000 2.565 55 S HA 0.585 5.055 4.470 0.000 0.000 0.269 55 S C -1.622 172.989 174.600 0.018 0.000 1.153 55 S CA -0.579 57.633 58.200 0.020 0.000 0.835 55 S CB 2.274 65.499 63.200 0.041 0.000 1.122 55 S HN 0.638 nan 8.310 nan 0.000 0.462 56 T N 3.196 117.772 114.554 0.037 0.000 2.893 56 T HA 0.518 4.868 4.350 0.000 0.000 0.293 56 T C -1.507 173.285 174.700 0.155 0.000 1.027 56 T CA -0.381 61.729 62.100 0.017 0.000 0.988 56 T CB 0.468 69.323 68.868 -0.021 0.000 1.043 56 T HN 0.488 nan 8.240 nan 0.000 0.461 57 Y N 2.781 123.075 120.300 -0.011 0.000 2.578 57 Y HA 0.385 4.935 4.550 0.000 0.000 0.339 57 Y C 0.870 176.765 175.900 -0.007 0.000 1.231 57 Y CA -1.537 56.557 58.100 -0.010 0.000 1.461 57 Y CB -0.243 38.214 38.460 -0.006 0.000 1.323 57 Y HN 0.506 nan 8.280 nan 0.000 0.590 58 I N 0.588 121.247 120.570 0.149 0.000 2.785 58 I HA 0.596 4.766 4.170 0.000 0.000 0.302 58 I C -1.000 175.155 176.117 0.063 0.000 1.069 58 I CA -1.137 60.212 61.300 0.083 0.000 1.045 58 I CB 2.466 40.494 38.000 0.045 0.000 1.236 58 I HN 0.315 nan 8.210 nan 0.000 0.429 59 N N 6.295 125.027 118.700 0.055 0.000 2.446 59 N HA 0.535 5.275 4.740 0.000 0.000 0.265 59 N C -1.044 174.492 175.510 0.044 0.000 0.975 59 N CA -0.253 52.823 53.050 0.043 0.000 0.928 59 N CB 2.317 40.825 38.487 0.034 0.000 1.160 59 N HN 0.593 nan 8.380 nan 0.000 0.495 60 I N 1.082 121.681 120.570 0.047 0.000 2.339 60 I HA 0.199 4.369 4.170 0.000 0.000 0.290 60 I C 0.354 176.516 176.117 0.075 0.000 0.994 60 I CA -0.879 60.456 61.300 0.058 0.000 1.191 60 I CB 1.648 39.678 38.000 0.049 0.000 1.343 60 I HN 0.383 nan 8.210 nan 0.000 0.458 61 C N 8.331 127.678 119.300 0.078 0.000 2.442 61 C HA 0.406 4.866 4.460 0.000 0.000 0.362 61 C C 1.098 176.170 174.990 0.137 0.000 1.242 61 C CA -0.528 58.550 59.018 0.100 0.000 1.741 61 C CB -1.201 26.585 27.740 0.077 0.000 2.378 61 C HN 0.707 nan 8.230 nan 0.000 0.549 62 I N 4.053 124.725 120.570 0.169 0.000 3.856 62 I HA 0.325 4.495 4.170 0.000 0.000 0.333 62 I C 0.872 177.104 176.117 0.191 0.000 1.525 62 I CA -0.266 61.125 61.300 0.151 0.000 1.173 62 I CB -1.250 36.813 38.000 0.105 0.000 1.175 62 I HN 0.551 nan 8.210 nan 0.000 0.424 63 F N 2.559 122.548 119.950 0.066 0.000 2.147 63 F HA -0.203 4.324 4.527 0.000 0.000 0.301 63 F C 1.783 177.612 175.800 0.048 0.000 1.084 63 F CA 1.778 59.814 58.000 0.060 0.000 1.268 63 F CB -0.229 38.797 39.000 0.043 0.000 1.009 63 F HN 0.273 nan 8.300 nan 0.000 0.486 64 N N 0.329 119.005 118.700 -0.041 0.000 2.370 64 N HA 0.075 4.815 4.740 0.000 0.000 0.198 64 N C 1.337 176.792 175.510 -0.093 0.000 1.156 64 N CA 0.377 53.334 53.050 -0.156 0.000 0.839 64 N CB 0.271 38.737 38.487 -0.034 0.000 0.989 64 N HN 0.402 nan 8.380 nan 0.000 0.468 65 L N -0.485 120.705 121.223 -0.054 0.000 2.840 65 L HA 0.220 4.560 4.340 0.000 0.000 0.249 65 L C 1.821 178.669 176.870 -0.036 0.000 1.119 65 L CA 0.089 54.913 54.840 -0.026 0.000 0.930 65 L CB 0.269 42.333 42.059 0.009 0.000 1.295 65 L HN 0.010 nan 8.230 nan 0.000 0.534 66 L N 0.534 121.730 121.223 -0.045 0.000 2.010 66 L HA -0.333 4.007 4.340 0.000 0.000 0.219 66 L C 2.508 179.355 176.870 -0.039 0.000 1.077 66 L CA 2.060 56.883 54.840 -0.028 0.000 0.773 66 L CB -0.506 41.550 42.059 -0.005 0.000 0.892 66 L HN 0.385 nan 8.230 nan 0.000 0.436 67 E N -0.018 120.145 120.200 -0.062 0.000 2.038 67 E HA -0.273 4.077 4.350 0.000 0.000 0.195 67 E C 2.130 178.712 176.600 -0.031 0.000 1.000 67 E CA 1.487 57.859 56.400 -0.046 0.000 0.803 67 E CB -0.043 29.621 29.700 -0.060 0.000 0.750 67 E HN 0.496 nan 8.360 nan 0.000 0.448 68 A N 0.407 123.210 122.820 -0.029 0.000 1.970 68 A HA -0.007 4.313 4.320 0.000 0.000 0.216 68 A C 1.312 178.892 177.584 -0.007 0.000 1.170 68 A CA 0.332 52.360 52.037 -0.014 0.000 0.645 68 A CB -0.392 18.603 19.000 -0.008 0.000 0.816 68 A HN 0.389 nan 8.150 nan 0.000 0.447 69 C N 0.584 119.876 119.300 -0.012 0.000 2.679 69 C HA 0.380 4.840 4.460 0.000 0.000 0.417 69 C C 1.378 176.356 174.990 -0.019 0.000 1.302 69 C CA -0.046 58.965 59.018 -0.012 0.000 1.973 69 C CB -0.102 27.620 27.740 -0.031 0.000 2.715 69 C HN 0.549 nan 8.230 nan 0.000 0.628 70 S N 1.772 117.464 115.700 -0.014 0.000 2.562 70 S HA 0.141 4.611 4.470 0.000 0.000 0.275 70 S C 1.102 175.671 174.600 -0.050 0.000 1.281 70 S CA -0.389 57.800 58.200 -0.020 0.000 1.045 70 S CB 1.033 64.232 63.200 -0.002 0.000 0.962 70 S HN 0.795 nan 8.310 nan 0.000 0.503 71 S N 3.209 118.877 115.700 -0.054 0.000 2.400 71 S HA -0.119 4.351 4.470 0.000 0.000 0.232 71 S C 1.877 176.416 174.600 -0.103 0.000 1.025 71 S CA 1.260 59.410 58.200 -0.084 0.000 0.993 71 S CB -0.453 62.715 63.200 -0.054 0.000 0.808 71 S HN 0.760 nan 8.310 nan 0.000 0.478 72 R N 1.474 121.936 120.500 -0.064 0.000 2.127 72 R HA 0.007 4.347 4.340 0.000 0.000 0.238 72 R C 1.773 178.027 176.300 -0.076 0.000 1.134 72 R CA 1.033 57.099 56.100 -0.056 0.000 0.975 72 R CB -1.075 29.211 30.300 -0.024 0.000 0.865 72 R HN 0.279 nan 8.270 nan 0.000 0.447 73 V N 0.302 120.164 119.914 -0.086 0.000 3.444 73 V HA -0.022 4.098 4.120 0.000 0.000 0.271 73 V C 1.254 177.242 176.094 -0.176 0.000 1.188 73 V CA 1.114 63.355 62.300 -0.098 0.000 1.168 73 V CB -0.177 31.604 31.823 -0.070 0.000 0.810 73 V HN 0.321 nan 8.190 nan 0.000 0.500 74 L N -1.063 120.002 121.223 -0.265 0.000 2.693 74 L HA 0.260 4.600 4.340 0.000 0.000 0.235 74 L C 0.410 177.108 176.870 -0.287 0.000 1.127 74 L CA -0.115 54.433 54.840 -0.486 0.000 0.914 74 L CB 0.601 42.095 42.059 -0.942 0.000 1.193 74 L HN -0.019 nan 8.230 nan 0.000 0.502 75 V N 3.212 123.037 119.914 -0.149 0.000 2.455 75 V HA 0.175 4.295 4.120 0.000 0.000 0.273 75 V C -1.840 174.229 176.094 -0.041 0.000 1.045 75 V CA -1.478 60.783 62.300 -0.065 0.000 0.976 75 V CB 0.554 32.349 31.823 -0.047 0.000 0.993 75 V HN 0.023 nan 8.190 nan 0.000 0.475 76 P HA 0.177 nan 4.420 nan 0.000 0.264 76 P C 0.856 178.136 177.300 -0.033 0.000 1.193 76 P CA 1.129 64.218 63.100 -0.018 0.000 0.763 76 P CB 1.035 32.739 31.700 0.007 0.000 0.810 77 G N 2.071 110.839 108.800 -0.054 0.000 2.278 77 G HA2 -0.167 3.793 3.960 0.000 0.000 0.210 77 G HA3 -0.167 3.793 3.960 0.000 0.000 0.210 77 G C 0.204 175.067 174.900 -0.061 0.000 1.000 77 G CA -0.208 44.859 45.100 -0.055 0.000 0.635 77 G HN 0.604 nan 8.290 nan 0.000 0.495 78 T N 2.638 117.157 114.554 -0.058 0.000 2.901 78 T HA 0.521 4.871 4.350 0.000 0.000 0.301 78 T C 0.638 175.296 174.700 -0.070 0.000 1.012 78 T CA 0.176 62.245 62.100 -0.053 0.000 1.135 78 T CB 1.143 69.981 68.868 -0.050 0.000 0.936 78 T HN 0.336 nan 8.240 nan 0.000 0.539 79 L N 4.122 125.309 121.223 -0.059 0.000 2.312 79 L HA 0.680 5.020 4.340 0.000 0.000 0.281 79 L C 0.292 177.145 176.870 -0.029 0.000 1.070 79 L CA -0.770 54.020 54.840 -0.083 0.000 0.805 79 L CB 0.963 42.963 42.059 -0.099 0.000 1.174 79 L HN 0.457 nan 8.230 nan 0.000 0.434 80 V N -0.080 119.803 119.914 -0.052 0.000 3.130 80 V HA 0.581 4.701 4.120 0.000 0.000 0.310 80 V C -0.936 175.090 176.094 -0.113 0.000 1.158 80 V CA -0.856 61.399 62.300 -0.076 0.000 1.029 80 V CB 2.123 33.885 31.823 -0.102 0.000 1.057 80 V HN 0.827 nan 8.190 nan 0.000 0.436 81 N N 1.515 120.041 118.700 -0.290 0.000 2.392 81 N HA 0.563 5.303 4.740 0.000 0.000 0.283 81 N C -1.543 173.722 175.510 -0.409 0.000 1.003 81 N CA -0.458 52.359 53.050 -0.387 0.000 0.892 81 N CB 1.723 39.789 38.487 -0.702 0.000 1.193 81 N HN 0.837 nan 8.380 nan 0.000 0.487 82 I N 2.331 122.764 120.570 -0.229 0.000 2.410 82 I HA 0.218 4.388 4.170 0.000 0.000 0.286 82 I C -0.601 175.440 176.117 -0.127 0.000 1.009 82 I CA -0.787 60.415 61.300 -0.164 0.000 1.111 82 I CB 1.707 39.649 38.000 -0.097 0.000 1.262 82 I HN 0.249 nan 8.210 nan 0.000 0.443 83 D N 6.581 126.914 120.400 -0.112 0.000 2.249 83 D HA 0.682 5.322 4.640 0.000 0.000 0.246 83 D C -0.370 175.876 176.300 -0.091 0.000 1.114 83 D CA 0.175 54.113 54.000 -0.103 0.000 0.854 83 D CB 2.232 42.993 40.800 -0.065 0.000 1.132 83 D HN 0.641 nan 8.370 nan 0.000 0.461 84 A N 2.086 124.816 122.820 -0.150 0.000 2.599 84 A HA 0.684 5.004 4.320 0.000 0.000 0.290 84 A C -1.724 175.730 177.584 -0.218 0.000 1.101 84 A CA -0.740 51.247 52.037 -0.084 0.000 0.674 84 A CB 1.077 20.082 19.000 0.008 0.000 1.277 84 A HN 0.375 nan 8.150 nan 0.000 0.419 85 F N 0.567 120.526 119.950 0.015 0.000 2.444 85 F HA 0.516 5.043 4.527 0.000 0.000 0.342 85 F C -0.542 175.297 175.800 0.066 0.000 1.121 85 F CA -0.110 57.894 58.000 0.007 0.000 0.997 85 F CB 1.813 40.807 39.000 -0.011 0.000 1.130 85 F HN 0.580 nan 8.300 nan 0.000 0.454 86 Y N 3.772 124.104 120.300 0.054 0.000 2.353 86 Y HA 0.272 4.822 4.550 0.000 0.000 0.340 86 Y C 0.428 176.350 175.900 0.037 0.000 0.972 86 Y CA -1.825 56.289 58.100 0.023 0.000 1.157 86 Y CB 0.792 39.229 38.460 -0.038 0.000 1.157 86 Y HN 0.663 nan 8.280 nan 0.000 0.495 87 D N 2.465 122.703 120.400 -0.271 0.000 2.342 87 D HA 0.240 4.880 4.640 0.000 0.000 0.221 87 D C 1.495 177.474 176.300 -0.536 0.000 1.101 87 D CA 0.470 54.284 54.000 -0.309 0.000 0.837 87 D CB 0.164 40.884 40.800 -0.134 0.000 0.938 87 D HN 0.874 nan 8.370 nan 0.000 0.508 88 G N -0.043 107.987 108.800 -1.283 0.000 2.176 88 G HA2 -0.338 3.622 3.960 0.000 0.000 0.232 88 G HA3 -0.338 3.622 3.960 0.000 0.000 0.232 88 G C 0.679 175.382 174.900 -0.329 0.000 0.986 88 G CA 0.386 44.938 45.100 -0.914 0.000 0.643 88 G HN 0.493 nan 8.290 nan 0.000 0.522 89 E N -0.898 119.193 120.200 -0.182 0.000 2.820 89 E HA 0.257 4.607 4.350 0.000 0.000 0.210 89 E C 0.959 177.658 176.600 0.165 0.000 1.005 89 E CA 0.901 57.340 56.400 0.065 0.000 1.678 89 E CB 0.291 29.997 29.700 0.010 0.000 2.013 89 E HN 0.719 nan 8.360 nan 0.000 1.011 90 S N -0.123 115.652 115.700 0.125 0.000 2.677 90 S HA 0.648 5.118 4.470 0.000 0.000 0.304 90 S C -0.336 174.409 174.600 0.241 0.000 1.108 90 S CA -0.898 57.400 58.200 0.162 0.000 0.944 90 S CB 1.691 64.944 63.200 0.089 0.000 1.127 90 S HN 0.191 nan 8.310 nan 0.000 0.511 91 I N 1.843 122.530 120.570 0.196 0.000 2.378 91 I HA 0.344 4.514 4.170 0.000 0.000 0.291 91 I C -0.729 175.474 176.117 0.143 0.000 0.992 91 I CA -0.694 60.721 61.300 0.192 0.000 1.154 91 I CB 1.425 39.503 38.000 0.131 0.000 1.315 91 I HN 0.583 nan 8.210 nan 0.000 0.448 92 N N 8.377 127.174 118.700 0.162 0.000 2.609 92 N HA 0.300 5.040 4.740 0.000 0.000 0.234 92 N C -2.595 173.010 175.510 0.159 0.000 1.001 92 N CA -1.255 51.885 53.050 0.150 0.000 0.926 92 N CB 1.432 40.012 38.487 0.154 0.000 1.130 92 N HN 0.300 nan 8.380 nan 0.000 0.510 93 P HA 0.056 nan 4.420 nan 0.000 0.276 93 P C 0.840 178.197 177.300 0.095 0.000 1.230 93 P CA -0.275 62.874 63.100 0.081 0.000 0.776 93 P CB 1.562 33.295 31.700 0.054 0.000 0.888 94 V N -1.126 118.842 119.914 0.090 0.000 3.645 94 V HA 0.399 4.519 4.120 0.000 0.000 0.275 94 V C 0.096 176.231 176.094 0.068 0.000 1.356 94 V CA 0.480 62.842 62.300 0.103 0.000 1.051 94 V CB -0.178 31.742 31.823 0.162 0.000 0.828 94 V HN 0.480 nan 8.190 nan 0.000 0.441 95 D N -1.057 119.371 120.400 0.046 0.000 2.685 95 D HA 0.582 5.222 4.640 0.000 0.000 0.236 95 D C -1.642 174.663 176.300 0.007 0.000 1.233 95 D CA -0.125 53.909 54.000 0.056 0.000 0.760 95 D CB 2.457 43.316 40.800 0.099 0.000 1.410 95 D HN 0.335 nan 8.370 nan 0.000 0.439 96 I N 2.447 123.032 120.570 0.025 0.000 2.753 96 I HA 0.620 4.790 4.170 0.000 0.000 0.291 96 I C -2.045 174.082 176.117 0.016 0.000 1.425 96 I CA -0.622 60.627 61.300 -0.086 0.000 1.039 96 I CB 1.340 39.301 38.000 -0.065 0.000 1.349 96 I HN 0.521 nan 8.210 nan 0.000 0.430 97 Y N 3.372 123.666 120.300 -0.011 0.000 2.592 97 Y HA 0.509 5.059 4.550 0.000 0.000 0.334 97 Y C -1.009 174.889 175.900 -0.004 0.000 1.136 97 Y CA -1.184 56.909 58.100 -0.012 0.000 1.042 97 Y CB 0.580 39.035 38.460 -0.009 0.000 1.325 97 Y HN 0.639 nan 8.280 nan 0.000 0.457 98 E N 1.778 122.095 120.200 0.196 0.000 2.398 98 E HA 0.489 4.839 4.350 0.000 0.000 0.263 98 E C -0.916 175.813 176.600 0.215 0.000 1.046 98 E CA -0.572 55.905 56.400 0.128 0.000 0.908 98 E CB 1.065 30.812 29.700 0.079 0.000 0.963 98 E HN 0.726 nan 8.360 nan 0.000 0.431 99 V N 1.780 121.790 119.914 0.161 0.000 2.823 99 V HA 0.415 4.536 4.120 0.000 0.000 0.312 99 V C -0.113 176.092 176.094 0.184 0.000 1.072 99 V CA -1.256 61.164 62.300 0.199 0.000 0.937 99 V CB 1.696 33.656 31.823 0.228 0.000 1.013 99 V HN 0.711 nan 8.190 nan 0.000 0.430 100 N N 2.116 120.910 118.700 0.156 0.000 2.513 100 N HA 0.159 4.900 4.740 0.000 0.000 0.268 100 N C 1.321 176.970 175.510 0.232 0.000 1.180 100 N CA 0.834 53.966 53.050 0.138 0.000 0.948 100 N CB 1.925 40.461 38.487 0.081 0.000 1.083 100 N HN 1.085 nan 8.380 nan 0.000 0.455 101 G N 2.326 111.244 108.800 0.196 0.000 2.471 101 G HA2 -0.164 3.796 3.960 0.000 0.000 0.219 101 G HA3 -0.164 3.796 3.960 0.000 0.000 0.219 101 G C 1.274 176.345 174.900 0.284 0.000 1.125 101 G CA 0.791 46.049 45.100 0.263 0.000 0.775 101 G HN 0.708 nan 8.290 nan 0.000 0.548 102 A N 0.918 123.829 122.820 0.151 0.000 2.172 102 A HA -0.001 4.319 4.320 0.000 0.000 0.216 102 A C 2.082 179.696 177.584 0.049 0.000 1.154 102 A CA 1.112 53.204 52.037 0.091 0.000 0.701 102 A CB -0.267 18.762 19.000 0.047 0.000 0.789 102 A HN 0.340 nan 8.150 nan 0.000 0.465 103 N N -0.649 118.056 118.700 0.008 0.000 2.457 103 N HA -0.012 4.728 4.740 0.000 0.000 0.180 103 N C -0.517 174.747 175.510 -0.410 0.000 1.050 103 N CA 0.615 53.519 53.050 -0.245 0.000 0.906 103 N CB -0.147 38.087 38.487 -0.423 0.000 0.968 103 N HN 0.489 nan 8.380 nan 0.000 0.445 104 F N 1.618 121.569 119.950 0.002 0.000 2.606 104 F HA 0.167 4.694 4.527 0.000 0.000 0.347 104 F C 1.060 176.860 175.800 0.000 0.000 1.207 104 F CA -0.621 57.379 58.000 -0.000 0.000 1.306 104 F CB -0.436 38.563 39.000 -0.002 0.000 1.657 104 F HN -0.226 nan 8.300 nan 0.000 0.606 105 T N -2.756 111.829 114.554 0.051 0.000 2.927 105 T HA 0.278 4.628 4.350 0.000 0.000 0.281 105 T C 1.201 175.922 174.700 0.034 0.000 0.998 105 T CA -0.855 61.270 62.100 0.042 0.000 1.019 105 T CB 1.569 70.443 68.868 0.009 0.000 1.061 105 T HN 0.332 nan 8.240 nan 0.000 0.518 106 M N 0.816 120.434 119.600 0.031 0.000 2.108 106 M HA -0.052 4.428 4.480 0.000 0.000 0.261 106 M C 1.808 178.115 176.300 0.011 0.000 1.066 106 M CA 1.777 57.092 55.300 0.024 0.000 1.107 106 M CB -1.123 31.489 32.600 0.019 0.000 1.356 106 M HN 0.799 nan 8.290 nan 0.000 0.406 107 E N 0.204 120.405 120.200 0.002 0.000 2.058 107 E HA -0.165 4.185 4.350 0.000 0.000 0.194 107 E C 1.808 178.398 176.600 -0.018 0.000 0.997 107 E CA 1.642 58.038 56.400 -0.007 0.000 0.801 107 E CB -0.640 29.054 29.700 -0.011 0.000 0.746 107 E HN 0.539 nan 8.360 nan 0.000 0.450 108 N N 0.184 118.865 118.700 -0.032 0.000 2.244 108 N HA -0.086 4.654 4.740 0.000 0.000 0.183 108 N C 1.576 177.060 175.510 -0.044 0.000 1.016 108 N CA 0.716 53.731 53.050 -0.058 0.000 0.866 108 N CB -0.087 38.331 38.487 -0.114 0.000 0.980 108 N HN 0.136 nan 8.380 nan 0.000 0.430 109 I N 1.680 122.241 120.570 -0.016 0.000 2.226 109 I HA -0.193 3.977 4.170 0.000 0.000 0.245 109 I C 2.069 178.190 176.117 0.005 0.000 1.100 109 I CA 1.159 62.466 61.300 0.012 0.000 1.374 109 I CB -1.083 36.943 38.000 0.044 0.000 1.057 109 I HN 0.233 nan 8.210 nan 0.000 0.413 110 Q N 0.144 119.945 119.800 0.002 0.000 2.172 110 Q HA -0.126 4.214 4.340 0.000 0.000 0.200 110 Q C 2.430 178.427 176.000 -0.006 0.000 0.964 110 Q CA 0.860 56.663 55.803 -0.000 0.000 0.855 110 Q CB -0.011 28.727 28.738 0.000 0.000 0.918 110 Q HN 0.480 nan 8.270 nan 0.000 0.444 111 L N 0.688 121.904 121.223 -0.012 0.000 2.046 111 L HA -0.191 4.149 4.340 0.000 0.000 0.208 111 L C 2.143 179.005 176.870 -0.014 0.000 1.077 111 L CA 1.081 55.911 54.840 -0.015 0.000 0.747 111 L CB -0.104 41.941 42.059 -0.025 0.000 0.896 111 L HN 0.273 nan 8.230 nan 0.000 0.432 112 I N -0.363 120.198 120.570 -0.015 0.000 2.286 112 I HA -0.311 3.859 4.170 0.000 0.000 0.248 112 I C 2.272 178.388 176.117 -0.002 0.000 1.115 112 I CA 1.288 62.583 61.300 -0.009 0.000 1.392 112 I CB -0.437 37.559 38.000 -0.007 0.000 1.065 112 I HN 0.371 nan 8.210 nan 0.000 0.418 113 D N 1.089 121.488 120.400 -0.001 0.000 2.092 113 D HA -0.209 4.431 4.640 0.000 0.000 0.193 113 D C 2.001 178.299 176.300 -0.003 0.000 0.994 113 D CA 1.527 55.526 54.000 -0.002 0.000 0.828 113 D CB 0.044 40.843 40.800 -0.001 0.000 0.963 113 D HN 0.395 nan 8.370 nan 0.000 0.450 114 E N -0.045 120.153 120.200 -0.003 0.000 2.038 114 E HA -0.168 4.182 4.350 0.000 0.000 0.195 114 E C 2.302 178.902 176.600 -0.001 0.000 1.000 114 E CA 0.846 57.244 56.400 -0.003 0.000 0.803 114 E CB -0.228 29.470 29.700 -0.004 0.000 0.750 114 E HN 0.398 nan 8.360 nan 0.000 0.448 115 M N 0.892 120.491 119.600 -0.001 0.000 2.629 115 M HA -0.073 4.407 4.480 0.000 0.000 0.257 115 M C 0.796 177.101 176.300 0.008 0.000 1.071 115 M CA 0.610 55.911 55.300 0.002 0.000 1.077 115 M CB -0.117 32.483 32.600 -0.000 0.000 1.423 115 M HN -0.020 nan 8.290 nan 0.000 0.508 116 N N 0.753 119.457 118.700 0.006 0.000 2.235 116 N HA 0.058 4.798 4.740 0.000 0.000 0.209 116 N C 0.452 175.965 175.510 0.005 0.000 1.122 116 N CA 0.282 53.337 53.050 0.010 0.000 0.845 116 N CB 0.232 38.722 38.487 0.004 0.000 1.004 116 N HN 0.598 nan 8.380 nan 0.000 0.499 117 N N -1.808 116.894 118.700 0.004 0.000 2.056 117 N HA -0.087 4.653 4.740 0.000 0.000 0.291 117 N C -0.398 175.114 175.510 0.004 0.000 1.096 117 N CA -0.015 53.037 53.050 0.002 0.000 0.725 117 N CB -0.053 38.431 38.487 -0.004 0.000 1.802 117 N HN -0.048 nan 8.380 nan 0.000 0.682 118 S N 1.776 117.477 115.700 0.003 0.000 3.681 118 S HA 0.579 5.049 4.470 0.000 0.000 0.203 118 S C -0.340 174.262 174.600 0.005 0.000 1.408 118 S CA -0.538 57.664 58.200 0.003 0.000 0.942 118 S CB -0.603 62.597 63.200 0.001 0.000 1.437 118 S HN 0.254 nan 8.310 nan 0.000 0.482 119 I N 1.212 121.786 120.570 0.007 0.000 2.611 119 I HA 0.606 4.776 4.170 0.000 0.000 0.287 119 I C 0.216 176.338 176.117 0.009 0.000 1.184 119 I CA -0.198 61.107 61.300 0.008 0.000 1.054 119 I CB 0.968 38.974 38.000 0.010 0.000 1.257 119 I HN 0.754 nan 8.210 nan 0.000 0.435 120 G N 5.705 114.509 108.800 0.008 0.000 2.673 120 G HA2 -0.096 3.864 3.960 0.000 0.000 0.566 120 G HA3 -0.096 3.864 3.960 0.000 0.000 0.566 120 G C -0.369 174.535 174.900 0.007 0.000 1.170 120 G CA -0.998 44.108 45.100 0.009 0.000 1.242 120 G HN 0.604 nan 8.290 nan 0.000 0.568 121 K N 0.536 120.939 120.400 0.006 0.000 3.245 121 K HA 0.569 4.889 4.320 0.000 0.000 0.285 121 K C 0.716 177.319 176.600 0.005 0.000 1.156 121 K CA 1.226 57.516 56.287 0.005 0.000 1.162 121 K CB -0.654 31.848 32.500 0.004 0.000 1.365 121 K HN 1.406 nan 8.250 nan 0.000 0.316 122 F N 0.000 119.954 119.950 0.006 0.000 2.286 122 F HA 0.000 4.527 4.527 0.000 0.000 0.279 122 F CA 0.000 nan 58.000 nan 0.000 1.383 122 F CB 0.000 nan 39.000 nan 0.000 1.145 122 F HN 0.000 nan 8.300 nan 0.000 0.574