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 3ota_1_V DATA FIRST_RESID 0 DATA SEQUENCE AXIVGLGTDI AEIERVEKAL ARSGENFARR ILTDSELEQF HASKQQGRFL DATA SEQUENCE AKRFAAKEAA SKALGTGIAQ GVTFHDFTIS HDKLGKPLLI LSGQAAELAS DATA SEQUENCE QLQVENIHLS ISDERHYAXA TVILERR 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 0 A HA 0.000 nan 4.320 nan 0.000 0.244 0 A C 0.000 177.592 177.584 0.013 0.000 1.274 0 A CA 0.000 52.044 52.037 0.012 0.000 0.836 0 A CB 0.000 19.006 19.000 0.009 0.000 0.831 3 V N 3.847 123.772 119.914 0.019 0.000 2.878 3 V HA 0.371 4.491 4.120 0.000 0.000 0.250 3 V C 0.928 177.028 176.094 0.010 0.000 1.075 3 V CA 1.408 63.716 62.300 0.012 0.000 1.096 3 V CB 0.532 32.362 31.823 0.013 0.000 0.724 3 V HN 0.884 nan 8.190 nan 0.000 0.467 4 G N -0.390 108.418 108.800 0.013 0.000 2.616 4 G HA2 0.538 4.498 3.960 0.000 0.000 0.294 4 G HA3 0.538 4.498 3.960 0.000 0.000 0.294 4 G C -2.340 172.565 174.900 0.008 0.000 1.489 4 G CA -0.430 44.674 45.100 0.008 0.000 0.836 4 G HN 0.024 nan 8.290 nan 0.000 0.527 5 L N 0.758 121.980 121.223 -0.002 0.000 2.431 5 L HA 0.952 5.293 4.340 0.000 0.000 0.266 5 L C -0.002 176.856 176.870 -0.020 0.000 0.978 5 L CA -0.133 54.703 54.840 -0.006 0.000 0.822 5 L CB 2.199 44.255 42.059 -0.006 0.000 1.310 5 L HN 1.167 nan 8.230 nan 0.000 0.409 6 G N 1.279 110.062 108.800 -0.028 0.000 2.682 6 G HA2 0.623 4.584 3.960 0.000 0.000 0.300 6 G HA3 0.623 4.584 3.960 0.000 0.000 0.300 6 G C -1.571 173.302 174.900 -0.045 0.000 1.391 6 G CA -0.396 44.676 45.100 -0.048 0.000 0.990 6 G HN 0.668 nan 8.290 nan 0.000 0.501 7 T N -0.387 114.140 114.554 -0.044 0.000 2.883 7 T HA 0.657 5.007 4.350 0.000 0.000 0.301 7 T C -2.025 172.655 174.700 -0.033 0.000 1.158 7 T CA -0.458 61.622 62.100 -0.034 0.000 1.007 7 T CB 2.301 71.157 68.868 -0.021 0.000 1.186 7 T HN 0.660 nan 8.240 nan 0.000 0.499 8 D N 1.425 121.815 120.400 -0.018 0.000 2.803 8 D HA 0.516 5.156 4.640 0.000 0.000 0.218 8 D C -1.578 174.749 176.300 0.044 0.000 1.245 8 D CA -0.472 53.531 54.000 0.004 0.000 0.821 8 D CB 1.547 42.333 40.800 -0.023 0.000 1.626 8 D HN 0.588 nan 8.370 nan 0.000 0.487 9 I N 2.115 122.729 120.570 0.073 0.000 2.509 9 I HA 0.837 5.007 4.170 0.000 0.000 0.293 9 I C -1.489 174.743 176.117 0.193 0.000 1.020 9 I CA -0.580 60.785 61.300 0.108 0.000 1.088 9 I CB 1.410 39.431 38.000 0.036 0.000 1.267 9 I HN 0.533 nan 8.210 nan 0.000 0.430 10 A N 6.066 129.038 122.820 0.254 0.000 2.371 10 A HA 0.450 4.771 4.320 0.000 0.000 0.311 10 A C -0.840 176.910 177.584 0.276 0.000 1.068 10 A CA -0.606 51.597 52.037 0.277 0.000 0.744 10 A CB 1.284 20.478 19.000 0.324 0.000 1.239 10 A HN 0.782 nan 8.150 nan 0.000 0.435 11 E N 2.579 122.908 120.200 0.216 0.000 2.180 11 E HA 0.276 4.626 4.350 0.000 0.000 0.283 11 E C 0.308 176.898 176.600 -0.016 0.000 1.061 11 E CA -0.321 56.132 56.400 0.087 0.000 0.861 11 E CB 0.369 30.123 29.700 0.089 0.000 1.056 11 E HN 0.618 nan 8.360 nan 0.000 0.407 12 I N 4.004 124.534 120.570 -0.067 0.000 2.286 12 I HA -0.251 3.919 4.170 0.000 0.000 0.248 12 I C 2.281 178.375 176.117 -0.039 0.000 1.115 12 I CA 1.081 62.361 61.300 -0.033 0.000 1.392 12 I CB -0.192 37.782 38.000 -0.042 0.000 1.065 12 I HN 0.695 nan 8.210 nan 0.000 0.418 13 E N 1.248 121.416 120.200 -0.054 0.000 2.118 13 E HA -0.235 4.115 4.350 0.000 0.000 0.195 13 E C 2.335 178.902 176.600 -0.055 0.000 0.992 13 E CA 1.144 57.520 56.400 -0.039 0.000 0.804 13 E CB 0.093 29.779 29.700 -0.023 0.000 0.741 13 E HN 0.384 nan 8.360 nan 0.000 0.458 14 R N -0.210 120.249 120.500 -0.068 0.000 2.092 14 R HA -0.087 4.253 4.340 0.000 0.000 0.231 14 R C 2.404 178.608 176.300 -0.161 0.000 1.119 14 R CA 1.209 57.246 56.100 -0.104 0.000 0.970 14 R CB -0.128 30.116 30.300 -0.094 0.000 0.864 14 R HN 0.128 nan 8.270 nan 0.000 0.440 15 V N 1.349 121.191 119.914 -0.121 0.000 2.358 15 V HA -0.218 3.903 4.120 0.000 0.000 0.246 15 V C 1.996 178.061 176.094 -0.048 0.000 1.047 15 V CA 1.782 64.031 62.300 -0.084 0.000 1.035 15 V CB -0.434 31.405 31.823 0.026 0.000 0.658 15 V HN 0.331 nan 8.190 nan 0.000 0.452 16 E N 0.105 120.293 120.200 -0.020 0.000 2.085 16 E HA -0.242 4.108 4.350 0.000 0.000 0.194 16 E C 2.308 178.882 176.600 -0.045 0.000 0.994 16 E CA 1.309 57.708 56.400 -0.001 0.000 0.801 16 E CB -0.168 29.532 29.700 -0.000 0.000 0.743 16 E HN 0.571 nan 8.360 nan 0.000 0.453 17 K N 0.420 120.769 120.400 -0.085 0.000 2.057 17 K HA -0.101 4.220 4.320 0.000 0.000 0.207 17 K C 2.218 178.725 176.600 -0.157 0.000 1.049 17 K CA 1.007 57.234 56.287 -0.100 0.000 0.931 17 K CB -0.129 32.312 32.500 -0.099 0.000 0.714 17 K HN 0.051 nan 8.250 nan 0.000 0.440 18 A N 1.498 124.149 122.820 -0.282 0.000 1.902 18 A HA -0.140 4.180 4.320 0.000 0.000 0.217 18 A C 2.115 179.515 177.584 -0.308 0.000 1.181 18 A CA 1.278 53.019 52.037 -0.494 0.000 0.623 18 A CB -0.601 17.708 19.000 -1.152 0.000 0.818 18 A HN 0.159 nan 8.150 nan 0.000 0.443 19 L N -0.977 120.179 121.223 -0.111 0.000 2.093 19 L HA -0.149 4.192 4.340 0.000 0.000 0.208 19 L C 3.031 179.930 176.870 0.048 0.000 1.085 19 L CA 0.927 55.822 54.840 0.092 0.000 0.755 19 L CB -0.462 41.718 42.059 0.201 0.000 0.904 19 L HN 0.434 nan 8.230 nan 0.000 0.435 20 A N -0.029 122.791 122.820 0.000 0.000 2.015 20 A HA -0.158 4.162 4.320 0.000 0.000 0.219 20 A C 2.357 179.934 177.584 -0.011 0.000 1.163 20 A CA 1.271 53.306 52.037 -0.003 0.000 0.646 20 A CB -0.312 18.678 19.000 -0.016 0.000 0.806 20 A HN 0.355 nan 8.150 nan 0.000 0.448 21 R N -1.315 119.163 120.500 -0.036 0.000 2.075 21 R HA 0.118 4.458 4.340 0.000 0.000 0.220 21 R C 1.487 177.784 176.300 -0.006 0.000 1.118 21 R CA 1.413 57.493 56.100 -0.033 0.000 0.986 21 R CB -0.074 30.187 30.300 -0.065 0.000 0.884 21 R HN 0.401 nan 8.270 nan 0.000 0.439 22 S N -0.711 114.992 115.700 0.004 0.000 2.632 22 S HA 0.225 4.695 4.470 0.000 0.000 0.237 22 S C 0.849 175.520 174.600 0.119 0.000 1.037 22 S CA 0.187 58.421 58.200 0.056 0.000 1.009 22 S CB 1.314 64.553 63.200 0.064 0.000 0.974 22 S HN 0.609 nan 8.310 nan 0.000 0.544 23 G N 2.875 111.757 108.800 0.136 0.000 2.702 23 G HA2 -0.474 3.486 3.960 0.000 0.000 0.342 23 G HA3 -0.474 3.486 3.960 0.000 0.000 0.342 23 G C 0.836 175.870 174.900 0.223 0.000 1.258 23 G CA 1.288 46.498 45.100 0.184 0.000 0.990 23 G HN 0.473 nan 8.290 nan 0.000 0.548 24 E N 0.773 121.084 120.200 0.186 0.000 2.153 24 E HA -0.080 4.270 4.350 0.000 0.000 0.194 24 E C 2.388 179.057 176.600 0.115 0.000 0.988 24 E CA 1.767 58.274 56.400 0.178 0.000 0.811 24 E CB -0.298 29.504 29.700 0.170 0.000 0.746 24 E HN 0.462 nan 8.360 nan 0.000 0.466 25 N N -0.241 118.531 118.700 0.119 0.000 2.104 25 N HA -0.180 4.560 4.740 0.000 0.000 0.190 25 N C 1.559 177.141 175.510 0.121 0.000 1.024 25 N CA 1.238 54.352 53.050 0.106 0.000 0.853 25 N CB -0.452 38.097 38.487 0.104 0.000 1.008 25 N HN 0.265 nan 8.380 nan 0.000 0.424 26 F N 1.549 121.499 119.950 -0.001 0.000 2.128 26 F HA 0.102 4.629 4.527 0.001 0.000 0.295 26 F C 2.227 177.976 175.800 -0.085 0.000 1.100 26 F CA 1.090 59.068 58.000 -0.037 0.000 1.260 26 F CB -0.610 38.366 39.000 -0.040 0.000 1.009 26 F HN 0.005 nan 8.300 nan 0.000 0.476 27 A N 0.977 123.645 122.820 -0.252 0.000 1.908 27 A HA -0.213 4.107 4.320 0.000 0.000 0.218 27 A C 2.336 179.676 177.584 -0.406 0.000 1.181 27 A CA 1.845 53.568 52.037 -0.524 0.000 0.627 27 A CB -0.803 17.852 19.000 -0.577 0.000 0.818 27 A HN 0.479 nan 8.150 nan 0.000 0.445 28 R N -0.941 119.449 120.500 -0.182 0.000 2.189 28 R HA -0.016 4.324 4.340 0.000 0.000 0.223 28 R C 2.240 178.571 176.300 0.052 0.000 1.092 28 R CA 0.964 57.033 56.100 -0.050 0.000 0.989 28 R CB -0.214 30.099 30.300 0.021 0.000 0.876 28 R HN 0.490 nan 8.270 nan 0.000 0.457 29 R N 0.044 120.487 120.500 -0.095 0.000 2.148 29 R HA -0.025 4.315 4.340 0.000 0.000 0.227 29 R C 1.648 177.812 176.300 -0.227 0.000 1.103 29 R CA 0.828 56.854 56.100 -0.123 0.000 0.983 29 R CB 0.103 30.327 30.300 -0.126 0.000 0.874 29 R HN 0.135 nan 8.270 nan 0.000 0.451 30 I N 0.127 120.492 120.570 -0.341 0.000 2.927 30 I HA 0.069 4.239 4.170 0.000 0.000 0.268 30 I C 0.913 177.002 176.117 -0.046 0.000 1.153 30 I CA 0.589 61.632 61.300 -0.429 0.000 1.459 30 I CB -0.349 37.279 38.000 -0.619 0.000 1.149 30 I HN -0.017 nan 8.210 nan 0.000 0.443 31 L N 1.531 122.731 121.223 -0.038 0.000 2.322 31 L HA 0.296 4.636 4.340 0.000 0.000 0.279 31 L C 0.698 177.577 176.870 0.016 0.000 1.036 31 L CA -0.560 54.282 54.840 0.003 0.000 0.807 31 L CB 1.432 43.401 42.059 -0.151 0.000 1.226 31 L HN 0.180 nan 8.230 nan 0.000 0.433 32 T N -2.744 111.795 114.554 -0.025 0.000 2.856 32 T HA 0.004 4.355 4.350 0.000 0.000 0.306 32 T C 0.789 175.378 174.700 -0.184 0.000 1.062 32 T CA -0.670 61.293 62.100 -0.229 0.000 1.083 32 T CB 0.821 69.624 68.868 -0.108 0.000 0.984 32 T HN 0.515 nan 8.240 nan 0.000 0.542 33 D N 0.689 120.961 120.400 -0.213 0.000 2.203 33 D HA -0.128 4.513 4.640 0.000 0.000 0.199 33 D C 2.150 178.408 176.300 -0.069 0.000 0.997 33 D CA 1.575 55.505 54.000 -0.117 0.000 0.863 33 D CB -0.428 40.317 40.800 -0.091 0.000 0.928 33 D HN 0.633 nan 8.370 nan 0.000 0.458 34 S N -0.107 115.560 115.700 -0.056 0.000 2.371 34 S HA -0.117 4.353 4.470 0.000 0.000 0.224 34 S C 1.653 176.256 174.600 0.006 0.000 1.029 34 S CA 0.835 59.025 58.200 -0.017 0.000 0.978 34 S CB -0.014 63.181 63.200 -0.007 0.000 0.833 34 S HN 0.224 nan 8.310 nan 0.000 0.466 35 E N 0.664 120.873 120.200 0.015 0.000 2.268 35 E HA -0.033 4.317 4.350 0.000 0.000 0.195 35 E C 1.933 178.552 176.600 0.032 0.000 0.995 35 E CA 0.568 57.016 56.400 0.080 0.000 0.836 35 E CB -0.175 29.593 29.700 0.113 0.000 0.763 35 E HN 0.479 nan 8.360 nan 0.000 0.491 36 L N 0.937 122.112 121.223 -0.080 0.000 2.083 36 L HA -0.222 4.119 4.340 0.000 0.000 0.209 36 L C 2.639 179.310 176.870 -0.330 0.000 1.083 36 L CA 1.251 55.943 54.840 -0.246 0.000 0.752 36 L CB -0.280 41.621 42.059 -0.264 0.000 0.899 36 L HN 0.208 nan 8.230 nan 0.000 0.433 37 E N -0.124 120.005 120.200 -0.118 0.000 2.058 37 E HA -0.320 4.030 4.350 0.000 0.000 0.194 37 E C 2.187 178.767 176.600 -0.033 0.000 0.997 37 E CA 1.588 57.975 56.400 -0.021 0.000 0.801 37 E CB -0.025 29.692 29.700 0.028 0.000 0.746 37 E HN 0.457 nan 8.360 nan 0.000 0.450 38 Q N -0.680 119.114 119.800 -0.011 0.000 2.119 38 Q HA -0.162 4.178 4.340 0.000 0.000 0.201 38 Q C 2.010 177.827 176.000 -0.304 0.000 0.972 38 Q CA 1.256 57.054 55.803 -0.007 0.000 0.847 38 Q CB -0.158 28.702 28.738 0.203 0.000 0.903 38 Q HN 0.358 nan 8.270 nan 0.000 0.433 39 F N 0.402 119.951 119.950 -0.669 0.000 2.134 39 F HA -0.221 4.306 4.527 0.000 0.000 0.299 39 F C 1.709 177.207 175.800 -0.502 0.000 1.097 39 F CA 2.052 59.406 58.000 -1.076 0.000 1.264 39 F CB -0.321 38.252 39.000 -0.712 0.000 1.001 39 F HN 0.188 nan 8.300 nan 0.000 0.479 40 H N -0.788 118.091 119.070 -0.319 0.000 2.456 40 H HA -0.031 4.525 4.556 0.000 0.000 0.296 40 H C 2.222 177.373 175.328 -0.296 0.000 1.079 40 H CA 0.564 56.422 56.048 -0.317 0.000 1.322 40 H CB -0.115 29.585 29.762 -0.103 0.000 1.388 40 H HN 0.396 nan 8.280 nan 0.000 0.538 41 A N 0.491 123.234 122.820 -0.129 0.000 2.072 41 A HA -0.013 4.308 4.320 0.000 0.000 0.216 41 A C 1.421 178.917 177.584 -0.146 0.000 1.156 41 A CA 0.105 52.080 52.037 -0.103 0.000 0.701 41 A CB 0.007 18.975 19.000 -0.053 0.000 0.816 41 A HN 0.241 nan 8.150 nan 0.000 0.458 42 S N -0.278 115.269 115.700 -0.255 0.000 2.568 42 S HA 0.158 4.628 4.470 0.000 0.000 0.282 42 S C 0.742 175.236 174.600 -0.177 0.000 1.338 42 S CA -0.081 57.997 58.200 -0.203 0.000 1.045 42 S CB 0.424 63.445 63.200 -0.298 0.000 0.873 42 S HN 0.434 nan 8.310 nan 0.000 0.516 43 K N 2.271 122.617 120.400 -0.091 0.000 2.373 43 K HA 0.174 4.494 4.320 0.000 0.000 0.202 43 K C -0.073 176.497 176.600 -0.050 0.000 1.025 43 K CA 0.139 56.381 56.287 -0.075 0.000 1.115 43 K CB 0.398 32.869 32.500 -0.047 0.000 0.858 43 K HN 0.608 nan 8.250 nan 0.000 0.525 44 Q N 0.511 120.292 119.800 -0.031 0.000 3.048 44 Q HA 0.155 4.495 4.340 0.000 0.000 0.337 44 Q C 0.104 176.137 176.000 0.055 0.000 0.845 44 Q CA -0.103 55.710 55.803 0.016 0.000 0.942 44 Q CB 1.250 30.017 28.738 0.047 0.000 1.454 44 Q HN 0.152 nan 8.270 nan 0.000 0.392 45 Q N -0.095 119.686 119.800 -0.031 0.000 2.119 45 Q HA -0.127 4.213 4.340 0.000 0.000 0.201 45 Q C 1.937 178.108 176.000 0.285 0.000 0.972 45 Q CA 1.536 57.316 55.803 -0.039 0.000 0.847 45 Q CB 0.091 28.574 28.738 -0.426 0.000 0.903 45 Q HN 0.669 nan 8.270 nan 0.000 0.433 46 G N 1.290 110.208 108.800 0.196 0.000 2.446 46 G HA2 -0.282 3.678 3.960 0.000 0.000 0.217 46 G HA3 -0.282 3.678 3.960 0.000 0.000 0.217 46 G C 1.362 176.383 174.900 0.202 0.000 1.168 46 G CA 0.678 45.900 45.100 0.204 0.000 0.771 46 G HN 0.227 nan 8.290 nan 0.000 0.551 47 R N -0.754 119.844 120.500 0.164 0.000 2.075 47 R HA 0.046 4.386 4.340 0.000 0.000 0.232 47 R C 2.334 178.755 176.300 0.201 0.000 1.126 47 R CA 1.057 57.240 56.100 0.139 0.000 0.963 47 R CB -0.631 29.721 30.300 0.088 0.000 0.858 47 R HN 0.426 nan 8.270 nan 0.000 0.435 48 F N 1.640 121.663 119.950 0.122 0.000 2.069 48 F HA -0.263 4.265 4.527 0.000 0.000 0.298 48 F C 2.096 178.009 175.800 0.188 0.000 1.113 48 F CA 1.382 59.479 58.000 0.162 0.000 1.214 48 F CB -0.178 38.943 39.000 0.202 0.000 0.978 48 F HN -0.045 nan 8.300 nan 0.000 0.474 49 L N 0.758 122.337 121.223 0.594 0.000 2.093 49 L HA 0.000 4.341 4.340 0.000 0.000 0.208 49 L C 2.452 179.440 176.870 0.195 0.000 1.085 49 L CA 1.914 56.969 54.840 0.358 0.000 0.755 49 L CB -1.424 40.800 42.059 0.275 0.000 0.904 49 L HN 0.196 nan 8.230 nan 0.000 0.435 50 A N -0.595 122.334 122.820 0.182 0.000 1.908 50 A HA -0.256 4.064 4.320 0.000 0.000 0.218 50 A C 2.361 180.044 177.584 0.166 0.000 1.181 50 A CA 2.050 54.179 52.037 0.154 0.000 0.627 50 A CB -0.503 18.564 19.000 0.111 0.000 0.818 50 A HN 0.503 nan 8.150 nan 0.000 0.445 51 K N -1.040 119.414 120.400 0.090 0.000 2.057 51 K HA -0.083 4.237 4.320 0.000 0.000 0.206 51 K C 2.291 178.902 176.600 0.017 0.000 1.050 51 K CA 1.054 57.363 56.287 0.037 0.000 0.935 51 K CB -0.134 32.346 32.500 -0.034 0.000 0.715 51 K HN 0.232 nan 8.250 nan 0.000 0.439 52 R N 0.213 120.707 120.500 -0.010 0.000 2.075 52 R HA -0.089 4.251 4.340 0.000 0.000 0.232 52 R C 2.129 178.462 176.300 0.055 0.000 1.126 52 R CA 1.056 57.150 56.100 -0.010 0.000 0.963 52 R CB -0.802 29.491 30.300 -0.011 0.000 0.858 52 R HN 0.221 nan 8.270 nan 0.000 0.435 53 F N 1.620 121.541 119.950 -0.050 0.000 2.069 53 F HA -0.228 4.299 4.527 0.000 0.000 0.298 53 F C 2.311 178.135 175.800 0.041 0.000 1.113 53 F CA 1.720 59.697 58.000 -0.040 0.000 1.214 53 F CB -0.414 38.559 39.000 -0.044 0.000 0.978 53 F HN 0.060 nan 8.300 nan 0.000 0.474 54 A N 0.321 123.239 122.820 0.164 0.000 1.908 54 A HA -0.105 4.215 4.320 0.000 0.000 0.218 54 A C 2.409 179.955 177.584 -0.064 0.000 1.181 54 A CA 1.963 54.032 52.037 0.054 0.000 0.627 54 A CB -1.629 17.441 19.000 0.116 0.000 0.818 54 A HN 0.539 nan 8.150 nan 0.000 0.445 55 A N -0.087 122.700 122.820 -0.054 0.000 1.883 55 A HA -0.206 4.114 4.320 0.000 0.000 0.217 55 A C 2.133 179.594 177.584 -0.206 0.000 1.186 55 A CA 1.934 53.911 52.037 -0.099 0.000 0.624 55 A CB -0.469 18.488 19.000 -0.070 0.000 0.822 55 A HN 0.564 nan 8.150 nan 0.000 0.444 56 K N -0.509 119.762 120.400 -0.216 0.000 2.097 56 K HA -0.091 4.229 4.320 0.000 0.000 0.205 56 K C 1.957 178.199 176.600 -0.597 0.000 1.050 56 K CA 1.303 57.334 56.287 -0.425 0.000 0.938 56 K CB -0.150 32.327 32.500 -0.039 0.000 0.718 56 K HN 0.577 nan 8.250 nan 0.000 0.442 57 E N 0.746 120.709 120.200 -0.395 0.000 2.106 57 E HA -0.145 4.206 4.350 0.000 0.000 0.192 57 E C 2.115 178.528 176.600 -0.312 0.000 0.984 57 E CA 0.891 57.057 56.400 -0.389 0.000 0.806 57 E CB -0.054 29.428 29.700 -0.362 0.000 0.750 57 E HN 0.296 nan 8.360 nan 0.000 0.458 58 A N 1.743 124.414 122.820 -0.248 0.000 1.902 58 A HA -0.137 4.184 4.320 0.000 0.000 0.217 58 A C 2.429 179.878 177.584 -0.226 0.000 1.181 58 A CA 1.799 53.727 52.037 -0.181 0.000 0.623 58 A CB -0.595 18.334 19.000 -0.119 0.000 0.818 58 A HN 0.286 nan 8.150 nan 0.000 0.443 59 A N 0.300 122.906 122.820 -0.357 0.000 1.902 59 A HA -0.119 4.201 4.320 0.000 0.000 0.217 59 A C 2.534 179.915 177.584 -0.338 0.000 1.181 59 A CA 2.476 54.287 52.037 -0.376 0.000 0.623 59 A CB -1.025 17.616 19.000 -0.598 0.000 0.818 59 A HN 1.076 nan 8.150 nan 0.000 0.443 60 S N -0.213 115.164 115.700 -0.538 0.000 2.402 60 S HA -0.154 4.317 4.470 0.000 0.000 0.229 60 S C 1.815 176.345 174.600 -0.116 0.000 1.021 60 S CA 1.480 59.545 58.200 -0.226 0.000 0.974 60 S CB -0.319 62.698 63.200 -0.305 0.000 0.800 60 S HN 0.612 nan 8.310 nan 0.000 0.484 61 K N 1.406 121.719 120.400 -0.145 0.000 2.103 61 K HA 0.212 4.532 4.320 0.000 0.000 0.204 61 K C 2.531 179.100 176.600 -0.052 0.000 1.052 61 K CA 0.968 57.204 56.287 -0.086 0.000 0.945 61 K CB -0.484 31.966 32.500 -0.085 0.000 0.722 61 K HN 0.477 nan 8.250 nan 0.000 0.443 62 A N 1.308 124.095 122.820 -0.055 0.000 2.019 62 A HA -0.114 4.206 4.320 0.000 0.000 0.219 62 A C 1.993 179.577 177.584 0.000 0.000 1.164 62 A CA 1.168 53.191 52.037 -0.022 0.000 0.644 62 A CB -0.509 18.480 19.000 -0.018 0.000 0.805 62 A HN 0.183 nan 8.150 nan 0.000 0.449 63 L N -1.775 119.456 121.223 0.014 0.000 2.395 63 L HA 0.073 4.413 4.340 0.000 0.000 0.218 63 L C 1.845 178.722 176.870 0.010 0.000 1.130 63 L CA 0.779 55.638 54.840 0.032 0.000 0.826 63 L CB -0.151 41.955 42.059 0.079 0.000 0.941 63 L HN 0.619 nan 8.230 nan 0.000 0.451 64 G N -0.605 108.192 108.800 -0.004 0.000 2.157 64 G HA2 -0.310 3.650 3.960 0.000 0.000 0.239 64 G HA3 -0.310 3.650 3.960 0.000 0.000 0.239 64 G C 0.811 175.703 174.900 -0.013 0.000 0.982 64 G CA 0.664 45.758 45.100 -0.010 0.000 0.650 64 G HN 0.367 nan 8.290 nan 0.000 0.527 65 T N -2.434 112.112 114.554 -0.013 0.000 2.964 65 T HA 0.535 4.885 4.350 0.000 0.000 0.249 65 T C 2.149 176.827 174.700 -0.036 0.000 1.000 65 T CA 1.484 63.573 62.100 -0.019 0.000 0.992 65 T CB 0.852 69.713 68.868 -0.011 0.000 1.087 65 T HN 2.279 nan 8.240 nan 0.000 0.489 66 G N 2.279 111.047 108.800 -0.053 0.000 2.645 66 G HA2 -0.145 3.815 3.960 0.000 0.000 0.246 66 G HA3 -0.145 3.815 3.960 0.000 0.000 0.246 66 G C -0.353 174.478 174.900 -0.115 0.000 1.322 66 G CA -0.288 44.756 45.100 -0.094 0.000 0.898 66 G HN 0.490 nan 8.290 nan 0.000 0.573 67 I N 2.435 122.897 120.570 -0.181 0.000 2.227 67 I HA 0.569 4.740 4.170 0.000 0.000 0.297 67 I C 1.060 177.100 176.117 -0.127 0.000 1.173 67 I CA 1.070 62.228 61.300 -0.236 0.000 1.356 67 I CB -1.099 36.624 38.000 -0.462 0.000 1.485 67 I HN 1.373 nan 8.210 nan 0.000 0.604 68 A N 4.845 127.615 122.820 -0.083 0.000 2.483 68 A HA 0.532 4.852 4.320 0.000 0.000 0.294 68 A C -0.289 177.271 177.584 -0.040 0.000 1.077 68 A CA -0.459 51.548 52.037 -0.050 0.000 0.633 68 A CB 0.842 19.820 19.000 -0.038 0.000 1.318 68 A HN 0.339 nan 8.150 nan 0.000 0.455 69 Q N -1.258 118.525 119.800 -0.030 0.000 2.461 69 Q HA -0.245 4.096 4.340 0.000 0.000 0.273 69 Q C 1.136 177.117 176.000 -0.032 0.000 1.163 69 Q CA 2.397 58.184 55.803 -0.026 0.000 0.929 69 Q CB -2.299 26.425 28.738 -0.023 0.000 1.334 69 Q HN 2.853 nan 8.270 nan 0.000 0.499 70 G N -2.441 106.338 108.800 -0.035 0.000 2.217 70 G HA2 -0.326 3.635 3.960 0.000 0.000 0.246 70 G HA3 -0.326 3.635 3.960 0.000 0.000 0.246 70 G C 0.214 175.079 174.900 -0.059 0.000 0.990 70 G CA 0.024 45.100 45.100 -0.041 0.000 0.627 70 G HN 0.425 nan 8.290 nan 0.000 0.522 71 V N 2.564 122.439 119.914 -0.064 0.000 2.508 71 V HA 0.592 4.712 4.120 0.000 0.000 0.281 71 V C 0.973 177.011 176.094 -0.093 0.000 1.041 71 V CA 0.722 62.971 62.300 -0.085 0.000 1.016 71 V CB 1.046 32.849 31.823 -0.034 0.000 0.984 71 V HN 0.864 nan 8.190 nan 0.000 0.478 72 T N 1.158 115.646 114.554 -0.110 0.000 2.930 72 T HA 0.521 4.871 4.350 0.000 0.000 0.290 72 T C 0.649 175.328 174.700 -0.036 0.000 1.052 72 T CA -0.546 61.489 62.100 -0.109 0.000 1.017 72 T CB 1.156 69.974 68.868 -0.084 0.000 1.137 72 T HN 0.145 nan 8.240 nan 0.000 0.511 73 F N 0.425 120.382 119.950 0.012 0.000 2.202 73 F HA -0.062 4.466 4.527 0.000 0.000 0.301 73 F C 2.422 178.332 175.800 0.182 0.000 1.082 73 F CA 1.443 59.508 58.000 0.108 0.000 1.313 73 F CB -0.610 38.364 39.000 -0.044 0.000 1.024 73 F HN 0.651 nan 8.300 nan 0.000 0.495 74 H N -0.754 118.431 119.070 0.193 0.000 2.563 74 H HA -0.044 4.512 4.556 0.000 0.000 0.272 74 H C 1.234 176.535 175.328 -0.044 0.000 1.005 74 H CA 0.724 56.816 56.048 0.074 0.000 1.171 74 H CB -0.626 29.156 29.762 0.034 0.000 1.351 74 H HN 0.235 nan 8.280 nan 0.000 0.602 75 D N -0.341 120.006 120.400 -0.089 0.000 2.355 75 D HA 0.004 4.644 4.640 0.000 0.000 0.218 75 D C -0.342 175.561 176.300 -0.662 0.000 1.004 75 D CA 0.383 54.107 54.000 -0.461 0.000 0.880 75 D CB 0.004 40.343 40.800 -0.769 0.000 0.911 75 D HN 0.159 nan 8.370 nan 0.000 0.528 76 F N -0.211 119.761 119.950 0.036 0.000 2.507 76 F HA 0.411 4.939 4.527 0.001 0.000 0.325 76 F C 0.328 176.147 175.800 0.032 0.000 1.116 76 F CA -0.830 57.181 58.000 0.017 0.000 0.930 76 F CB 1.987 40.992 39.000 0.009 0.000 1.146 76 F HN -0.491 nan 8.300 nan 0.000 0.447 77 T N 4.470 119.115 114.554 0.151 0.000 2.812 77 T HA 0.584 4.934 4.350 0.000 0.000 0.282 77 T C -0.614 174.117 174.700 0.051 0.000 0.990 77 T CA -0.386 61.767 62.100 0.088 0.000 0.960 77 T CB 1.113 70.005 68.868 0.039 0.000 0.948 77 T HN 0.144 nan 8.240 nan 0.000 0.438 78 I N 2.673 123.259 120.570 0.025 0.000 2.353 78 I HA 0.503 4.673 4.170 0.000 0.000 0.293 78 I C 0.621 176.676 176.117 -0.104 0.000 0.992 78 I CA 0.311 61.570 61.300 -0.068 0.000 1.268 78 I CB 1.475 39.413 38.000 -0.103 0.000 1.387 78 I HN 0.553 nan 8.210 nan 0.000 0.478 79 S N 3.795 119.378 115.700 -0.196 0.000 2.810 79 S HA 0.709 5.179 4.470 0.000 0.000 0.315 79 S C -1.195 173.148 174.600 -0.427 0.000 1.138 79 S CA -0.660 57.448 58.200 -0.154 0.000 0.889 79 S CB 1.370 64.547 63.200 -0.037 0.000 1.236 79 S HN 0.599 nan 8.310 nan 0.000 0.548 80 H N 0.248 119.332 119.070 0.024 0.000 2.930 80 H HA 0.399 4.955 4.556 0.000 0.000 0.371 80 H C -0.984 174.356 175.328 0.020 0.000 1.169 80 H CA -0.888 55.172 56.048 0.019 0.000 1.157 80 H CB 1.006 30.780 29.762 0.021 0.000 1.789 80 H HN 0.619 nan 8.280 nan 0.000 0.547 81 D N 0.438 120.915 120.400 0.129 0.000 2.433 81 D HA 0.070 4.710 4.640 0.000 0.000 0.255 81 D C 1.170 177.519 176.300 0.082 0.000 1.226 81 D CA -0.724 53.325 54.000 0.083 0.000 1.015 81 D CB 0.898 41.730 40.800 0.053 0.000 1.091 81 D HN 0.495 nan 8.370 nan 0.000 0.527 82 K N -1.032 119.400 120.400 0.054 0.000 2.218 82 K HA -0.056 4.264 4.320 0.000 0.000 0.205 82 K C 1.630 178.252 176.600 0.037 0.000 1.046 82 K CA 1.137 57.449 56.287 0.042 0.000 0.933 82 K CB -0.194 32.325 32.500 0.031 0.000 0.728 82 K HN 0.448 nan 8.250 nan 0.000 0.454 83 L N -1.467 119.781 121.223 0.042 0.000 2.607 83 L HA 0.194 4.534 4.340 0.000 0.000 0.228 83 L C 1.149 178.042 176.870 0.039 0.000 1.123 83 L CA 0.407 55.268 54.840 0.035 0.000 0.890 83 L CB 0.524 42.602 42.059 0.032 0.000 1.103 83 L HN 0.509 nan 8.230 nan 0.000 0.468 84 G N 0.513 109.350 108.800 0.061 0.000 2.179 84 G HA2 -0.273 3.687 3.960 0.000 0.000 0.220 84 G HA3 -0.273 3.687 3.960 0.000 0.000 0.220 84 G C 0.333 175.327 174.900 0.156 0.000 0.990 84 G CA -0.161 44.979 45.100 0.067 0.000 0.646 84 G HN 0.292 nan 8.290 nan 0.000 0.517 85 K N 2.133 122.608 120.400 0.126 0.000 2.451 85 K HA 0.346 4.666 4.320 0.000 0.000 0.280 85 K C -1.984 174.690 176.600 0.122 0.000 1.020 85 K CA -1.050 55.304 56.287 0.112 0.000 1.008 85 K CB 0.826 33.367 32.500 0.068 0.000 0.917 85 K HN 0.165 nan 8.250 nan 0.000 0.478 86 P HA 0.153 nan 4.420 nan 0.000 0.279 86 P C -0.991 176.230 177.300 -0.132 0.000 1.239 86 P CA -0.164 62.846 63.100 -0.149 0.000 0.789 86 P CB 0.847 32.487 31.700 -0.100 0.000 0.933 87 L N 2.728 123.828 121.223 -0.205 0.000 2.365 87 L HA 0.524 4.864 4.340 0.000 0.000 0.273 87 L C -0.215 176.592 176.870 -0.105 0.000 1.000 87 L CA -1.186 53.587 54.840 -0.112 0.000 0.819 87 L CB 2.069 44.080 42.059 -0.081 0.000 1.284 87 L HN 0.232 nan 8.230 nan 0.000 0.418 88 L N 4.219 125.407 121.223 -0.060 0.000 2.313 88 L HA 0.629 4.969 4.340 0.000 0.000 0.283 88 L C -0.867 176.001 176.870 -0.002 0.000 1.013 88 L CA 0.038 54.868 54.840 -0.017 0.000 0.816 88 L CB 1.303 43.365 42.059 0.005 0.000 1.236 88 L HN 0.389 nan 8.230 nan 0.000 0.419 89 I N 5.882 126.461 120.570 0.016 0.000 2.465 89 I HA 0.386 4.556 4.170 0.000 0.000 0.291 89 I C -0.691 175.426 176.117 0.001 0.000 1.014 89 I CA -0.671 60.630 61.300 0.001 0.000 1.093 89 I CB 1.817 39.810 38.000 -0.011 0.000 1.267 89 I HN 0.480 nan 8.210 nan 0.000 0.431 90 L N 5.374 126.577 121.223 -0.033 0.000 2.343 90 L HA 0.640 4.980 4.340 0.000 0.000 0.275 90 L C 0.220 177.015 176.870 -0.124 0.000 1.056 90 L CA -0.233 54.543 54.840 -0.107 0.000 0.804 90 L CB 1.718 43.716 42.059 -0.102 0.000 1.203 90 L HN 0.735 nan 8.230 nan 0.000 0.440 91 S N -0.073 115.514 115.700 -0.189 0.000 2.819 91 S HA 0.874 5.345 4.470 0.000 0.000 0.299 91 S C 0.096 174.592 174.600 -0.172 0.000 1.192 91 S CA -0.249 57.867 58.200 -0.140 0.000 0.847 91 S CB 1.250 64.391 63.200 -0.098 0.000 1.224 91 S HN 1.133 nan 8.310 nan 0.000 0.537 92 G N 1.282 110.012 108.800 -0.116 0.000 2.594 92 G HA2 -0.380 3.581 3.960 0.000 0.000 0.297 92 G HA3 -0.380 3.581 3.960 0.000 0.000 0.297 92 G C 0.672 175.500 174.900 -0.120 0.000 1.273 92 G CA 1.229 46.264 45.100 -0.107 0.000 0.974 92 G HN 1.180 nan 8.290 nan 0.000 0.552 93 Q N 0.305 120.032 119.800 -0.122 0.000 2.224 93 Q HA 0.279 4.619 4.340 0.000 0.000 0.203 93 Q C 2.872 178.795 176.000 -0.129 0.000 0.970 93 Q CA 2.842 58.582 55.803 -0.105 0.000 0.865 93 Q CB -0.702 27.986 28.738 -0.085 0.000 0.922 93 Q HN 1.306 nan 8.270 nan 0.000 0.445 94 A N 0.212 122.901 122.820 -0.219 0.000 1.902 94 A HA -0.032 4.288 4.320 0.000 0.000 0.217 94 A C 2.285 179.777 177.584 -0.153 0.000 1.181 94 A CA 1.733 53.625 52.037 -0.242 0.000 0.623 94 A CB -1.133 17.505 19.000 -0.603 0.000 0.818 94 A HN 0.519 nan 8.150 nan 0.000 0.443 95 A N -0.487 122.240 122.820 -0.156 0.000 1.898 95 A HA -0.113 4.207 4.320 0.000 0.000 0.216 95 A C 1.950 179.493 177.584 -0.068 0.000 1.181 95 A CA 2.047 54.025 52.037 -0.099 0.000 0.620 95 A CB -0.477 18.467 19.000 -0.093 0.000 0.819 95 A HN 0.532 nan 8.150 nan 0.000 0.442 96 E N 0.182 120.341 120.200 -0.069 0.000 2.038 96 E HA -0.161 4.189 4.350 0.000 0.000 0.195 96 E C 1.868 178.444 176.600 -0.040 0.000 1.000 96 E CA 1.454 57.825 56.400 -0.049 0.000 0.803 96 E CB -0.398 29.273 29.700 -0.048 0.000 0.750 96 E HN 0.572 nan 8.360 nan 0.000 0.448 97 L N -0.196 121.001 121.223 -0.043 0.000 2.042 97 L HA -0.211 4.129 4.340 0.000 0.000 0.210 97 L C 2.479 179.337 176.870 -0.021 0.000 1.076 97 L CA 1.261 56.083 54.840 -0.029 0.000 0.749 97 L CB -0.541 41.502 42.059 -0.026 0.000 0.893 97 L HN 0.237 nan 8.230 nan 0.000 0.432 98 A N -1.205 121.600 122.820 -0.025 0.000 1.933 98 A HA -0.236 4.085 4.320 0.000 0.000 0.218 98 A C 2.528 180.101 177.584 -0.018 0.000 1.175 98 A CA 2.020 54.047 52.037 -0.016 0.000 0.628 98 A CB -0.656 18.333 19.000 -0.019 0.000 0.814 98 A HN 0.386 nan 8.150 nan 0.000 0.444 99 S N -0.636 115.050 115.700 -0.024 0.000 2.356 99 S HA -0.231 4.240 4.470 0.000 0.000 0.223 99 S C 2.149 176.740 174.600 -0.016 0.000 1.032 99 S CA 1.703 59.890 58.200 -0.021 0.000 1.005 99 S CB -0.392 62.794 63.200 -0.024 0.000 0.867 99 S HN 0.689 nan 8.310 nan 0.000 0.449 100 Q N 0.168 119.958 119.800 -0.017 0.000 2.124 100 Q HA -0.008 4.332 4.340 0.000 0.000 0.202 100 Q C 1.968 177.962 176.000 -0.010 0.000 0.977 100 Q CA 1.317 57.112 55.803 -0.013 0.000 0.850 100 Q CB -0.278 28.452 28.738 -0.014 0.000 0.901 100 Q HN 0.527 nan 8.270 nan 0.000 0.429 101 L N 0.224 121.442 121.223 -0.009 0.000 2.599 101 L HA -0.014 4.326 4.340 0.000 0.000 0.230 101 L C 0.212 177.079 176.870 -0.004 0.000 1.141 101 L CA 0.198 55.035 54.840 -0.005 0.000 0.877 101 L CB -0.089 41.969 42.059 -0.003 0.000 1.009 101 L HN 0.272 nan 8.230 nan 0.000 0.447 102 Q N -0.907 118.889 119.800 -0.007 0.000 2.502 102 Q HA -0.160 4.181 4.340 0.000 0.000 0.273 102 Q C -0.187 175.811 176.000 -0.005 0.000 1.127 102 Q CA -0.046 55.753 55.803 -0.006 0.000 0.952 102 Q CB -2.017 26.718 28.738 -0.004 0.000 1.333 102 Q HN 0.244 nan 8.270 nan 0.000 0.494 103 V N 0.976 120.886 119.914 -0.007 0.000 2.540 103 V HA -0.080 4.040 4.120 0.000 0.000 0.297 103 V C 1.365 177.450 176.094 -0.015 0.000 1.024 103 V CA 1.222 63.518 62.300 -0.008 0.000 1.105 103 V CB 1.057 32.875 31.823 -0.009 0.000 0.938 103 V HN 0.332 nan 8.190 nan 0.000 0.482 104 E N 2.786 122.978 120.200 -0.014 0.000 2.453 104 E HA 0.214 4.565 4.350 0.000 0.000 0.211 104 E C 0.045 176.621 176.600 -0.040 0.000 0.897 104 E CA -0.020 56.368 56.400 -0.020 0.000 1.063 104 E CB 0.627 30.323 29.700 -0.008 0.000 1.080 104 E HN 0.672 nan 8.360 nan 0.000 0.512 105 N N 0.833 119.500 118.700 -0.055 0.000 2.260 105 N HA 0.409 5.150 4.740 0.000 0.000 0.293 105 N C -1.239 174.132 175.510 -0.232 0.000 1.058 105 N CA -0.332 52.630 53.050 -0.147 0.000 0.824 105 N CB 2.538 40.965 38.487 -0.101 0.000 1.551 105 N HN -0.086 nan 8.380 nan 0.000 0.475 106 I N 2.039 122.393 120.570 -0.360 0.000 2.465 106 I HA 0.314 4.485 4.170 0.000 0.000 0.291 106 I C -0.656 175.182 176.117 -0.465 0.000 1.014 106 I CA -0.634 60.500 61.300 -0.277 0.000 1.093 106 I CB 1.632 39.558 38.000 -0.124 0.000 1.267 106 I HN 0.282 nan 8.210 nan 0.000 0.431 107 H N 6.167 125.234 119.070 -0.004 0.000 2.600 107 H HA 0.612 5.168 4.556 0.000 0.000 0.357 107 H C -1.330 173.989 175.328 -0.016 0.000 1.106 107 H CA -0.789 55.254 56.048 -0.009 0.000 1.193 107 H CB 2.977 32.735 29.762 -0.007 0.000 1.594 107 H HN 0.325 nan 8.280 nan 0.000 0.526 108 L N 1.674 122.950 121.223 0.089 0.000 2.436 108 L HA 0.517 4.857 4.340 0.000 0.000 0.268 108 L C -0.939 175.949 176.870 0.030 0.000 0.974 108 L CA -0.222 54.636 54.840 0.030 0.000 0.826 108 L CB 2.267 44.318 42.059 -0.013 0.000 1.291 108 L HN 0.507 nan 8.230 nan 0.000 0.406 109 S N 4.761 120.473 115.700 0.019 0.000 2.548 109 S HA 0.866 5.336 4.470 0.000 0.000 0.286 109 S C -1.015 173.593 174.600 0.013 0.000 1.098 109 S CA -0.543 57.668 58.200 0.019 0.000 0.930 109 S CB 0.999 64.211 63.200 0.020 0.000 1.070 109 S HN 0.585 nan 8.310 nan 0.000 0.480 110 I N 2.311 122.893 120.570 0.021 0.000 2.730 110 I HA 0.595 4.766 4.170 0.000 0.000 0.298 110 I C -0.429 175.706 176.117 0.030 0.000 1.089 110 I CA -0.549 60.764 61.300 0.022 0.000 1.041 110 I CB 2.349 40.361 38.000 0.020 0.000 1.235 110 I HN 0.576 nan 8.210 nan 0.000 0.423 111 S N 3.429 119.150 115.700 0.035 0.000 2.541 111 S HA 0.671 5.141 4.470 0.000 0.000 0.271 111 S C -2.160 172.472 174.600 0.053 0.000 1.133 111 S CA -0.616 57.608 58.200 0.040 0.000 0.876 111 S CB 1.671 64.893 63.200 0.038 0.000 1.105 111 S HN 0.753 nan 8.310 nan 0.000 0.470 112 D N 1.639 122.070 120.400 0.051 0.000 2.661 112 D HA 0.589 5.229 4.640 0.000 0.000 0.228 112 D C -0.432 175.903 176.300 0.057 0.000 1.183 112 D CA -0.517 53.523 54.000 0.066 0.000 0.844 112 D CB 1.227 42.060 40.800 0.056 0.000 1.555 112 D HN 0.374 nan 8.370 nan 0.000 0.453 113 E N 0.244 120.489 120.200 0.074 0.000 2.678 113 E HA 0.392 4.742 4.350 0.000 0.000 0.204 113 E C 1.291 177.886 176.600 -0.007 0.000 0.743 113 E CA -0.697 55.733 56.400 0.050 0.000 1.082 113 E CB 0.897 30.652 29.700 0.092 0.000 1.721 113 E HN 0.407 nan 8.360 nan 0.000 0.390 114 R N -0.154 120.311 120.500 -0.058 0.000 2.083 114 R HA -0.133 4.207 4.340 0.000 0.000 0.237 114 R C 1.829 177.896 176.300 -0.388 0.000 1.137 114 R CA 1.716 57.670 56.100 -0.243 0.000 0.951 114 R CB -0.224 29.867 30.300 -0.349 0.000 0.851 114 R HN 0.420 nan 8.270 nan 0.000 0.434 115 H N -3.084 115.906 119.070 -0.133 0.000 2.729 115 H HA 0.179 4.736 4.556 0.000 0.000 0.263 115 H C -0.533 174.393 175.328 -0.669 0.000 0.961 115 H CA 0.077 55.875 56.048 -0.417 0.000 1.217 115 H CB 0.638 30.051 29.762 -0.582 0.000 1.447 115 H HN 0.024 nan 8.280 nan 0.000 0.496 116 Y N -0.118 120.256 120.300 0.124 0.000 2.462 116 Y HA 0.661 5.211 4.550 -0.000 0.000 0.346 116 Y C -0.046 175.894 175.900 0.067 0.000 0.976 116 Y CA -1.274 56.881 58.100 0.091 0.000 1.044 116 Y CB 1.624 40.135 38.460 0.084 0.000 1.230 116 Y HN 0.036 nan 8.280 nan 0.000 0.455 120 T N 0.773 115.320 114.554 -0.012 0.000 2.893 120 T HA 0.669 5.019 4.350 0.000 0.000 0.293 120 T C -1.042 173.651 174.700 -0.012 0.000 1.027 120 T CA -0.464 61.627 62.100 -0.015 0.000 0.988 120 T CB 1.671 70.535 68.868 -0.007 0.000 1.043 120 T HN 1.033 nan 8.240 nan 0.000 0.461 121 V N 3.740 123.643 119.914 -0.017 0.000 2.656 121 V HA 0.606 4.726 4.120 0.000 0.000 0.307 121 V C -0.741 175.365 176.094 0.019 0.000 1.051 121 V CA -0.799 61.500 62.300 -0.002 0.000 0.893 121 V CB 1.901 33.702 31.823 -0.037 0.000 0.999 121 V HN 0.777 nan 8.190 nan 0.000 0.426 122 I N 5.135 125.744 120.570 0.065 0.000 2.465 122 I HA 0.503 4.673 4.170 0.000 0.000 0.291 122 I C -0.894 175.286 176.117 0.105 0.000 1.014 122 I CA -0.546 60.803 61.300 0.081 0.000 1.093 122 I CB 1.973 40.029 38.000 0.092 0.000 1.267 122 I HN 0.313 nan 8.210 nan 0.000 0.431 123 L N 6.326 127.588 121.223 0.066 0.000 2.307 123 L HA 0.546 4.886 4.340 0.000 0.000 0.284 123 L C -0.288 176.619 176.870 0.061 0.000 1.023 123 L CA -0.541 54.328 54.840 0.049 0.000 0.810 123 L CB 1.554 43.629 42.059 0.027 0.000 1.231 123 L HN 0.647 nan 8.230 nan 0.000 0.423 124 E N 2.955 123.192 120.200 0.061 0.000 2.293 124 E HA 0.615 4.965 4.350 0.000 0.000 0.270 124 E C -1.162 175.457 176.600 0.032 0.000 0.879 124 E CA -1.159 55.277 56.400 0.060 0.000 0.756 124 E CB 2.175 31.937 29.700 0.103 0.000 1.208 124 E HN 0.610 nan 8.360 nan 0.000 0.428 125 R N 1.434 121.948 120.500 0.024 0.000 2.700 125 R HA 0.457 4.797 4.340 0.000 0.000 0.253 125 R C 0.246 176.554 176.300 0.014 0.000 1.091 125 R CA -0.974 55.134 56.100 0.013 0.000 1.104 125 R CB 0.852 31.157 30.300 0.009 0.000 1.202 125 R HN 0.748 nan 8.270 nan 0.000 0.532 126 R N 0.000 120.505 120.500 0.008 0.000 2.786 126 R HA 0.000 4.340 4.340 0.000 0.000 0.208 126 R CA 0.000 56.104 56.100 0.007 0.000 0.921 126 R CB 0.000 30.302 30.300 0.004 0.000 0.687 126 R HN 0.000 nan 8.270 nan 0.000 0.535