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 2ihc_1_A DATA FIRST_RESID 7 DATA SEQUENCE SVFAYESSVH STNVLLSLND QRKKDVLCDV TIFVEGQRFR AHRSVLAACS DATA SEQUENCE SYFHSRIVGQ XXXELNITLP EEVTVKGFEP LIQFAYTAKL ILSKENVDEV DATA SEQUENCE CKCVEFLSVH NIEESCFQFL 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 7 S HA 0.000 nan 4.470 nan 0.000 0.327 7 S C 0.000 174.602 174.600 0.003 0.000 1.055 7 S CA 0.000 58.201 58.200 0.002 0.000 1.107 7 S CB 0.000 63.201 63.200 0.001 0.000 0.593 8 V N 2.789 122.706 119.914 0.005 0.000 2.932 8 V HA 0.857 4.976 4.120 -0.001 0.000 0.307 8 V C -0.115 175.986 176.094 0.012 0.000 1.147 8 V CA -0.213 62.091 62.300 0.007 0.000 0.951 8 V CB 1.510 33.337 31.823 0.007 0.000 1.031 8 V HN 1.255 nan 8.190 nan 0.000 0.426 9 F N 1.268 121.228 119.950 0.016 0.000 2.493 9 F HA 0.960 5.487 4.527 -0.001 0.000 0.329 9 F C 0.129 175.954 175.800 0.041 0.000 1.126 9 F CA -0.577 57.439 58.000 0.026 0.000 0.937 9 F CB 1.467 40.480 39.000 0.021 0.000 1.146 9 F HN 0.936 nan 8.300 nan 0.000 0.442 10 A N 2.841 125.692 122.820 0.051 0.000 2.304 10 A HA 0.669 4.989 4.320 -0.001 0.000 0.314 10 A C -1.342 176.307 177.584 0.108 0.000 1.187 10 A CA -0.642 51.429 52.037 0.057 0.000 0.810 10 A CB 0.536 19.550 19.000 0.024 0.000 1.183 10 A HN 1.615 nan 8.150 nan 0.000 0.487 11 Y N 1.484 121.772 120.300 -0.021 0.000 2.360 11 Y HA 0.613 5.163 4.550 -0.001 0.000 0.337 11 Y C -0.361 175.524 175.900 -0.025 0.000 1.039 11 Y CA -0.971 57.118 58.100 -0.020 0.000 1.109 11 Y CB 1.452 39.899 38.460 -0.021 0.000 1.201 11 Y HN 0.699 nan 8.280 nan 0.000 0.458 12 E N 3.318 123.157 120.200 -0.602 0.000 2.216 12 E HA 0.263 4.612 4.350 -0.001 0.000 0.260 12 E C -1.273 174.824 176.600 -0.838 0.000 0.880 12 E CA -0.734 55.298 56.400 -0.615 0.000 0.765 12 E CB 1.659 31.208 29.700 -0.252 0.000 1.174 12 E HN 0.529 nan 8.360 nan 0.000 0.417 13 S N 1.561 116.761 115.700 -0.832 0.000 2.474 13 S HA 0.067 4.536 4.470 -0.001 0.000 0.276 13 S C 1.113 175.622 174.600 -0.151 0.000 1.227 13 S CA -0.305 57.634 58.200 -0.435 0.000 1.050 13 S CB 0.517 63.600 63.200 -0.196 0.000 0.939 13 S HN 0.588 nan 8.310 nan 0.000 0.490 14 S N 3.657 119.316 115.700 -0.067 0.000 2.562 14 S HA -0.032 4.438 4.470 -0.001 0.000 0.221 14 S C 1.358 175.961 174.600 0.005 0.000 0.975 14 S CA 0.571 58.757 58.200 -0.025 0.000 0.918 14 S CB -0.332 62.862 63.200 -0.011 0.000 0.772 14 S HN 0.895 nan 8.310 nan 0.000 0.531 15 V N -1.705 118.227 119.914 0.031 0.000 3.644 15 V HA 0.281 4.401 4.120 -0.001 0.000 0.267 15 V C 2.178 178.289 176.094 0.028 0.000 1.277 15 V CA 0.896 63.215 62.300 0.030 0.000 1.096 15 V CB -1.200 30.650 31.823 0.045 0.000 0.828 15 V HN 0.538 nan 8.190 nan 0.000 0.446 16 H N 3.314 122.370 119.070 -0.024 0.000 2.319 16 H HA -0.175 4.380 4.556 -0.001 0.000 0.299 16 H C 2.413 177.722 175.328 -0.031 0.000 1.092 16 H CA 2.643 58.678 56.048 -0.022 0.000 1.302 16 H CB -0.338 29.401 29.762 -0.038 0.000 1.373 16 H HN 0.623 nan 8.280 nan 0.000 0.497 17 S N -1.459 114.156 115.700 -0.143 0.000 2.419 17 S HA -0.152 4.317 4.470 -0.001 0.000 0.233 17 S C 2.040 176.524 174.600 -0.193 0.000 1.016 17 S CA 1.440 59.518 58.200 -0.203 0.000 0.974 17 S CB -0.639 62.518 63.200 -0.071 0.000 0.786 17 S HN 0.522 nan 8.310 nan 0.000 0.492 18 T N 2.465 116.939 114.554 -0.133 0.000 2.985 18 T HA 0.075 4.425 4.350 -0.001 0.000 0.266 18 T C 1.627 176.262 174.700 -0.107 0.000 1.076 18 T CA 1.052 63.091 62.100 -0.101 0.000 1.135 18 T CB -0.389 68.446 68.868 -0.055 0.000 0.890 18 T HN 0.437 nan 8.240 nan 0.000 0.480 19 N N 1.140 119.759 118.700 -0.135 0.000 2.142 19 N HA -0.030 4.710 4.740 -0.001 0.000 0.186 19 N C 1.973 177.396 175.510 -0.145 0.000 1.023 19 N CA 0.655 53.635 53.050 -0.116 0.000 0.852 19 N CB -0.784 37.648 38.487 -0.090 0.000 0.998 19 N HN 0.178 nan 8.380 nan 0.000 0.424 20 V N 1.303 121.064 119.914 -0.255 0.000 2.261 20 V HA -0.177 3.942 4.120 -0.001 0.000 0.246 20 V C 2.369 178.377 176.094 -0.143 0.000 1.047 20 V CA 1.123 63.293 62.300 -0.216 0.000 1.015 20 V CB -0.555 31.086 31.823 -0.304 0.000 0.642 20 V HN 0.169 nan 8.190 nan 0.000 0.446 21 L N -0.880 120.254 121.223 -0.149 0.000 2.079 21 L HA -0.176 4.163 4.340 -0.001 0.000 0.210 21 L C 2.179 179.030 176.870 -0.032 0.000 1.081 21 L CA 1.694 56.467 54.840 -0.111 0.000 0.752 21 L CB -0.605 41.370 42.059 -0.139 0.000 0.896 21 L HN 0.232 nan 8.230 nan 0.000 0.433 22 L N -1.325 119.874 121.223 -0.039 0.000 1.989 22 L HA -0.228 4.111 4.340 -0.001 0.000 0.211 22 L C 2.606 179.481 176.870 0.008 0.000 1.071 22 L CA 1.959 56.795 54.840 -0.008 0.000 0.749 22 L CB -0.834 41.213 42.059 -0.020 0.000 0.890 22 L HN 0.240 nan 8.230 nan 0.000 0.431 23 S N -0.656 115.038 115.700 -0.009 0.000 2.359 23 S HA -0.186 4.283 4.470 -0.001 0.000 0.224 23 S C 1.936 176.555 174.600 0.032 0.000 1.035 23 S CA 1.641 59.843 58.200 0.004 0.000 1.018 23 S CB -0.460 62.732 63.200 -0.013 0.000 0.876 23 S HN 0.396 nan 8.310 nan 0.000 0.448 24 L N 1.480 122.716 121.223 0.022 0.000 2.083 24 L HA -0.133 4.206 4.340 -0.001 0.000 0.209 24 L C 2.407 179.412 176.870 0.225 0.000 1.083 24 L CA 1.101 55.979 54.840 0.064 0.000 0.752 24 L CB -0.632 41.390 42.059 -0.062 0.000 0.899 24 L HN 0.286 nan 8.230 nan 0.000 0.433 25 N N 0.255 119.076 118.700 0.202 0.000 2.188 25 N HA -0.225 4.514 4.740 -0.001 0.000 0.184 25 N C 1.529 177.037 175.510 -0.003 0.000 1.018 25 N CA 1.534 54.636 53.050 0.086 0.000 0.858 25 N CB -0.039 38.511 38.487 0.105 0.000 0.989 25 N HN 0.269 nan 8.380 nan 0.000 0.426 26 D N -0.328 120.089 120.400 0.027 0.000 2.117 26 D HA -0.100 4.539 4.640 -0.001 0.000 0.198 26 D C 1.836 178.145 176.300 0.015 0.000 0.982 26 D CA 1.139 55.146 54.000 0.011 0.000 0.828 26 D CB 0.003 40.812 40.800 0.016 0.000 0.967 26 D HN 0.353 nan 8.370 nan 0.000 0.464 27 Q N -0.150 119.685 119.800 0.059 0.000 2.061 27 Q HA -0.191 4.149 4.340 -0.001 0.000 0.204 27 Q C 2.352 178.363 176.000 0.018 0.000 0.984 27 Q CA 1.269 57.119 55.803 0.078 0.000 0.846 27 Q CB -0.177 28.683 28.738 0.204 0.000 0.902 27 Q HN 0.227 nan 8.270 nan 0.000 0.421 28 R N 1.199 121.704 120.500 0.008 0.000 2.096 28 R HA -0.187 4.152 4.340 -0.001 0.000 0.240 28 R C 1.945 178.163 176.300 -0.137 0.000 1.139 28 R CA 1.763 57.769 56.100 -0.158 0.000 0.952 28 R CB 0.035 30.056 30.300 -0.464 0.000 0.854 28 R HN 0.133 nan 8.270 nan 0.000 0.436 29 K N 0.155 120.492 120.400 -0.104 0.000 2.097 29 K HA -0.112 4.208 4.320 -0.001 0.000 0.205 29 K C 1.987 178.551 176.600 -0.059 0.000 1.050 29 K CA 1.449 57.690 56.287 -0.075 0.000 0.938 29 K CB 0.017 32.485 32.500 -0.053 0.000 0.718 29 K HN 0.199 nan 8.250 nan 0.000 0.442 30 K N 0.717 121.090 120.400 -0.046 0.000 2.432 30 K HA -0.092 4.228 4.320 -0.001 0.000 0.196 30 K C -0.035 176.536 176.600 -0.048 0.000 1.038 30 K CA 0.591 56.856 56.287 -0.037 0.000 0.986 30 K CB 0.006 32.493 32.500 -0.020 0.000 0.782 30 K HN 0.067 nan 8.250 nan 0.000 0.485 31 D N 0.585 120.945 120.400 -0.067 0.000 2.746 31 D HA -0.145 4.494 4.640 -0.001 0.000 0.236 31 D C -1.360 174.899 176.300 -0.068 0.000 1.129 31 D CA 0.346 54.297 54.000 -0.081 0.000 0.691 31 D CB -1.106 39.647 40.800 -0.079 0.000 1.077 31 D HN -0.119 nan 8.370 nan 0.000 0.432 32 V N 1.530 121.411 119.914 -0.055 0.000 2.513 32 V HA 0.455 4.574 4.120 -0.001 0.000 0.299 32 V C 1.525 177.599 176.094 -0.033 0.000 1.035 32 V CA -0.466 61.816 62.300 -0.030 0.000 0.889 32 V CB 1.712 33.533 31.823 -0.003 0.000 0.988 32 V HN 0.420 nan 8.190 nan 0.000 0.440 33 L N 2.206 123.415 121.223 -0.025 0.000 4.429 33 L HA -0.235 4.104 4.340 -0.001 0.000 0.422 33 L C 0.576 177.373 176.870 -0.122 0.000 1.149 33 L CA 0.068 54.906 54.840 -0.004 0.000 0.972 33 L CB -1.845 40.272 42.059 0.098 0.000 2.059 33 L HN 0.646 nan 8.230 nan 0.000 0.870 34 C N 0.658 119.809 119.300 -0.249 0.000 2.422 34 C HA 0.418 4.877 4.460 -0.001 0.000 0.364 34 C C 1.368 176.259 174.990 -0.165 0.000 1.251 34 C CA 0.569 59.353 59.018 -0.390 0.000 2.441 34 C CB 1.148 28.687 27.740 -0.335 0.000 2.393 34 C HN 0.636 nan 8.230 nan 0.000 0.606 35 D N -1.145 119.185 120.400 -0.118 0.000 2.497 35 D HA 0.286 4.925 4.640 -0.001 0.000 0.256 35 D C -0.422 175.877 176.300 -0.002 0.000 1.273 35 D CA 0.003 53.985 54.000 -0.031 0.000 0.812 35 D CB -0.032 40.771 40.800 0.005 0.000 1.190 35 D HN 0.324 nan 8.370 nan 0.000 0.524 36 V N 0.104 120.013 119.914 -0.010 0.000 2.971 36 V HA 0.692 4.811 4.120 -0.001 0.000 0.309 36 V C -1.519 174.584 176.094 0.015 0.000 1.130 36 V CA -0.225 62.092 62.300 0.028 0.000 0.964 36 V CB 2.340 34.188 31.823 0.042 0.000 1.029 36 V HN 0.189 nan 8.190 nan 0.000 0.427 37 T N 7.134 121.717 114.554 0.048 0.000 2.812 37 T HA 0.604 4.954 4.350 -0.001 0.000 0.282 37 T C -0.685 174.028 174.700 0.021 0.000 0.990 37 T CA -0.314 61.772 62.100 -0.024 0.000 0.960 37 T CB 1.071 69.895 68.868 -0.075 0.000 0.948 37 T HN 0.481 nan 8.240 nan 0.000 0.438 38 I N 3.188 123.750 120.570 -0.013 0.000 2.359 38 I HA 0.417 4.586 4.170 -0.001 0.000 0.294 38 I C -0.578 175.472 176.117 -0.112 0.000 0.987 38 I CA -1.098 60.246 61.300 0.074 0.000 1.225 38 I CB 0.608 38.675 38.000 0.110 0.000 1.366 38 I HN 0.579 nan 8.210 nan 0.000 0.466 39 F N 5.355 125.355 119.950 0.083 0.000 2.361 39 F HA 0.462 4.988 4.527 -0.001 0.000 0.364 39 F C 0.161 175.954 175.800 -0.012 0.000 1.117 39 F CA -0.702 57.336 58.000 0.063 0.000 1.071 39 F CB 1.460 40.484 39.000 0.041 0.000 1.188 39 F HN 0.034 nan 8.300 nan 0.000 0.464 40 V N 2.586 122.575 119.914 0.125 0.000 2.443 40 V HA 0.290 4.409 4.120 -0.001 0.000 0.293 40 V C 0.038 176.193 176.094 0.101 0.000 1.021 40 V CA -1.292 61.010 62.300 0.002 0.000 0.848 40 V CB 1.319 33.006 31.823 -0.227 0.000 0.998 40 V HN 0.819 nan 8.190 nan 0.000 0.424 41 E N 3.159 123.392 120.200 0.055 0.000 2.476 41 E HA -0.266 4.084 4.350 -0.001 0.000 0.251 41 E C 1.226 177.878 176.600 0.087 0.000 1.130 41 E CA 0.632 57.066 56.400 0.057 0.000 0.736 41 E CB -1.034 28.698 29.700 0.054 0.000 1.298 41 E HN 1.627 nan 8.360 nan 0.000 0.400 42 G N 0.241 109.118 108.800 0.129 0.000 2.179 42 G HA2 -0.363 3.596 3.960 -0.001 0.000 0.257 42 G HA3 -0.363 3.596 3.960 -0.001 0.000 0.257 42 G C -0.013 174.972 174.900 0.141 0.000 1.010 42 G CA 0.990 46.185 45.100 0.160 0.000 0.736 42 G HN 0.340 nan 8.290 nan 0.000 0.513 43 Q N -1.094 118.782 119.800 0.126 0.000 2.337 43 Q HA 0.604 4.943 4.340 -0.001 0.000 0.266 43 Q C 0.248 176.186 176.000 -0.103 0.000 1.023 43 Q CA -0.854 54.948 55.803 -0.001 0.000 0.829 43 Q CB 1.472 30.205 28.738 -0.008 0.000 1.306 43 Q HN 0.352 nan 8.270 nan 0.000 0.449 44 R N 2.521 122.821 120.500 -0.335 0.000 2.207 44 R HA 0.377 4.717 4.340 -0.001 0.000 0.334 44 R C -1.456 174.541 176.300 -0.505 0.000 1.013 44 R CA -0.148 55.651 56.100 -0.500 0.000 0.858 44 R CB 0.390 30.438 30.300 -0.419 0.000 1.094 44 R HN 0.438 nan 8.270 nan 0.000 0.457 45 F N 4.010 123.824 119.950 -0.226 0.000 2.427 45 F HA 0.459 4.986 4.527 -0.001 0.000 0.348 45 F C 0.376 176.110 175.800 -0.110 0.000 1.125 45 F CA -0.863 57.088 58.000 -0.082 0.000 0.989 45 F CB 1.253 40.317 39.000 0.107 0.000 1.165 45 F HN 0.236 nan 8.300 nan 0.000 0.442 46 R N 2.332 122.838 120.500 0.011 0.000 2.441 46 R HA 0.836 5.176 4.340 -0.001 0.000 0.284 46 R C -0.222 176.053 176.300 -0.043 0.000 1.070 46 R CA -0.351 55.721 56.100 -0.046 0.000 1.047 46 R CB 1.316 31.554 30.300 -0.103 0.000 1.016 46 R HN 0.812 nan 8.270 nan 0.000 0.477 47 A N 1.713 124.497 122.820 -0.060 0.000 2.529 47 A HA 0.557 4.876 4.320 -0.001 0.000 0.296 47 A C -1.547 175.992 177.584 -0.074 0.000 1.205 47 A CA -0.791 51.239 52.037 -0.011 0.000 0.671 47 A CB 1.054 20.124 19.000 0.117 0.000 1.301 47 A HN 0.766 nan 8.150 nan 0.000 0.450 48 H N 0.796 119.964 119.070 0.163 0.000 2.504 48 H HA 0.457 5.013 4.556 -0.001 0.000 0.322 48 H C 1.383 176.741 175.328 0.049 0.000 1.055 48 H CA -0.077 56.034 56.048 0.105 0.000 1.231 48 H CB 1.319 31.159 29.762 0.131 0.000 1.417 48 H HN 0.706 nan 8.280 nan 0.000 0.472 49 R N 1.454 122.028 120.500 0.123 0.000 2.105 49 R HA -0.175 4.164 4.340 -0.001 0.000 0.239 49 R C 1.249 177.588 176.300 0.065 0.000 1.135 49 R CA 1.921 58.062 56.100 0.068 0.000 0.967 49 R CB -0.390 29.943 30.300 0.055 0.000 0.861 49 R HN 0.568 nan 8.270 nan 0.000 0.442 50 S N 1.073 116.819 115.700 0.078 0.000 2.368 50 S HA -0.103 4.366 4.470 -0.001 0.000 0.225 50 S C 2.157 176.769 174.600 0.019 0.000 1.030 50 S CA 1.276 59.506 58.200 0.051 0.000 0.999 50 S CB -0.644 62.580 63.200 0.041 0.000 0.844 50 S HN 0.174 nan 8.310 nan 0.000 0.459 51 V N 2.434 122.338 119.914 -0.016 0.000 2.358 51 V HA -0.075 4.044 4.120 -0.001 0.000 0.246 51 V C 2.515 178.551 176.094 -0.098 0.000 1.047 51 V CA 1.568 63.786 62.300 -0.137 0.000 1.035 51 V CB -0.869 30.746 31.823 -0.347 0.000 0.658 51 V HN 0.460 nan 8.190 nan 0.000 0.452 52 L N 0.103 121.292 121.223 -0.057 0.000 2.083 52 L HA -0.146 4.194 4.340 -0.001 0.000 0.209 52 L C 2.729 179.664 176.870 0.108 0.000 1.083 52 L CA 1.518 56.305 54.840 -0.089 0.000 0.752 52 L CB -0.886 40.928 42.059 -0.408 0.000 0.899 52 L HN 0.371 nan 8.230 nan 0.000 0.433 53 A N 0.291 123.193 122.820 0.137 0.000 1.898 53 A HA -0.128 4.191 4.320 -0.001 0.000 0.216 53 A C 2.581 180.331 177.584 0.277 0.000 1.181 53 A CA 1.617 53.808 52.037 0.256 0.000 0.620 53 A CB -0.640 18.478 19.000 0.196 0.000 0.819 53 A HN 0.380 nan 8.150 nan 0.000 0.442 54 A N -1.117 121.802 122.820 0.165 0.000 1.940 54 A HA -0.190 4.129 4.320 -0.001 0.000 0.219 54 A C 2.142 179.841 177.584 0.191 0.000 1.176 54 A CA 1.846 53.968 52.037 0.141 0.000 0.631 54 A CB -1.065 17.960 19.000 0.041 0.000 0.814 54 A HN 0.634 nan 8.150 nan 0.000 0.446 55 C N -1.154 118.202 119.300 0.093 0.000 2.673 55 C HA 0.446 4.906 4.460 -0.001 0.000 0.264 55 C C 1.217 176.100 174.990 -0.178 0.000 1.304 55 C CA 0.403 59.441 59.018 0.033 0.000 1.727 55 C CB -1.000 26.733 27.740 -0.012 0.000 1.932 55 C HN 0.488 nan 8.230 nan 0.000 0.563 56 S N -0.565 115.085 115.700 -0.083 0.000 2.668 56 S HA 0.308 4.778 4.470 -0.001 0.000 0.277 56 S C 0.559 175.199 174.600 0.066 0.000 1.170 56 S CA -0.324 57.831 58.200 -0.076 0.000 0.994 56 S CB 1.439 64.848 63.200 0.348 0.000 1.051 56 S HN 0.194 nan 8.310 nan 0.000 0.484 57 S N 3.191 118.891 115.700 0.000 0.000 2.370 57 S HA -0.101 4.368 4.470 -0.001 0.000 0.226 57 S C 1.327 176.000 174.600 0.122 0.000 1.033 57 S CA 1.713 59.990 58.200 0.127 0.000 1.011 57 S CB -0.646 62.623 63.200 0.114 0.000 0.852 57 S HN 0.824 nan 8.310 nan 0.000 0.457 58 Y N 1.212 121.469 120.300 -0.071 0.000 2.097 58 Y HA -0.217 4.332 4.550 -0.001 0.000 0.282 58 Y C 1.846 177.689 175.900 -0.094 0.000 1.152 58 Y CA 1.682 59.674 58.100 -0.179 0.000 1.136 58 Y CB -0.546 37.677 38.460 -0.395 0.000 0.975 58 Y HN 0.246 nan 8.280 nan 0.000 0.498 59 F N -1.145 118.962 119.950 0.261 0.000 2.234 59 F HA -0.190 4.336 4.527 -0.001 0.000 0.299 59 F C 2.526 178.371 175.800 0.076 0.000 1.087 59 F CA 1.576 59.680 58.000 0.174 0.000 1.340 59 F CB -0.619 38.515 39.000 0.223 0.000 1.031 59 F HN 0.216 nan 8.300 nan 0.000 0.500 60 H N -0.097 119.086 119.070 0.190 0.000 2.319 60 H HA -0.164 4.391 4.556 -0.001 0.000 0.299 60 H C 2.251 177.598 175.328 0.032 0.000 1.092 60 H CA 2.126 58.239 56.048 0.109 0.000 1.302 60 H CB -0.141 29.686 29.762 0.108 0.000 1.373 60 H HN 0.040 nan 8.280 nan 0.000 0.497 61 S N -0.138 115.598 115.700 0.059 0.000 2.382 61 S HA -0.103 4.366 4.470 -0.001 0.000 0.228 61 S C 2.014 176.540 174.600 -0.123 0.000 1.027 61 S CA 1.259 59.428 58.200 -0.052 0.000 0.991 61 S CB -0.084 63.043 63.200 -0.122 0.000 0.823 61 S HN 0.333 nan 8.310 nan 0.000 0.469 62 R N 0.570 120.977 120.500 -0.155 0.000 2.276 62 R HA 0.268 4.607 4.340 -0.001 0.000 0.203 62 R C 1.490 177.782 176.300 -0.014 0.000 1.017 62 R CA 0.530 56.568 56.100 -0.103 0.000 1.010 62 R CB -0.181 30.059 30.300 -0.100 0.000 0.900 62 R HN 0.403 nan 8.270 nan 0.000 0.469 63 I N -1.663 118.892 120.570 -0.025 0.000 3.565 63 I HA 0.080 4.249 4.170 -0.001 0.000 0.287 63 I C 2.322 178.393 176.117 -0.075 0.000 1.193 63 I CA 0.728 62.019 61.300 -0.015 0.000 1.402 63 I CB -1.101 36.907 38.000 0.014 0.000 1.284 63 I HN -0.030 nan 8.210 nan 0.000 0.454 64 V N 1.463 121.273 119.914 -0.173 0.000 2.380 64 V HA -0.197 3.922 4.120 -0.001 0.000 0.251 64 V C 2.094 178.133 176.094 -0.091 0.000 1.063 64 V CA 2.892 65.074 62.300 -0.197 0.000 1.055 64 V CB -1.152 30.487 31.823 -0.306 0.000 0.657 64 V HN 0.404 nan 8.190 nan 0.000 0.455 65 G N -1.824 106.939 108.800 -0.062 0.000 3.126 65 G HA2 0.348 4.307 3.960 -0.001 0.000 0.224 65 G HA3 0.348 4.307 3.960 -0.001 0.000 0.224 65 G C 0.702 175.591 174.900 -0.019 0.000 1.142 65 G CA 0.716 45.797 45.100 -0.033 0.000 0.759 65 G HN 0.529 nan 8.290 nan 0.000 0.550 71 L N 2.476 123.736 121.223 0.060 0.000 2.349 71 L HA 0.720 5.060 4.340 -0.001 0.000 0.278 71 L C -1.095 175.848 176.870 0.121 0.000 0.996 71 L CA -1.130 53.757 54.840 0.079 0.000 0.825 71 L CB 1.813 43.915 42.059 0.072 0.000 1.243 71 L HN 0.616 nan 8.230 nan 0.000 0.412 72 N N 6.007 124.795 118.700 0.147 0.000 2.407 72 N HA 0.517 5.256 4.740 -0.001 0.000 0.277 72 N C -1.226 174.424 175.510 0.232 0.000 0.995 72 N CA -0.395 52.801 53.050 0.243 0.000 0.903 72 N CB 2.347 40.971 38.487 0.227 0.000 1.218 72 N HN 0.348 nan 8.380 nan 0.000 0.487 73 I N 1.856 122.617 120.570 0.318 0.000 2.410 73 I HA 0.239 4.408 4.170 -0.001 0.000 0.286 73 I C 0.275 176.608 176.117 0.359 0.000 1.009 73 I CA -0.464 61.022 61.300 0.310 0.000 1.111 73 I CB 1.031 39.262 38.000 0.386 0.000 1.262 73 I HN 0.188 nan 8.210 nan 0.000 0.443 74 T N 7.272 121.977 114.554 0.251 0.000 2.733 74 T HA 0.537 4.886 4.350 -0.001 0.000 0.294 74 T C 0.410 175.200 174.700 0.150 0.000 0.956 74 T CA -0.395 61.827 62.100 0.202 0.000 0.987 74 T CB 0.655 69.559 68.868 0.061 0.000 0.920 74 T HN 0.240 nan 8.240 nan 0.000 0.470 75 L N 6.446 127.718 121.223 0.081 0.000 2.371 75 L HA 0.390 4.729 4.340 -0.001 0.000 0.272 75 L C -1.490 175.329 176.870 -0.085 0.000 1.124 75 L CA -2.011 52.808 54.840 -0.035 0.000 0.816 75 L CB 0.417 42.350 42.059 -0.210 0.000 1.129 75 L HN 0.374 nan 8.230 nan 0.000 0.448 76 P HA 0.115 nan 4.420 nan 0.000 0.277 76 P C 0.421 177.588 177.300 -0.220 0.000 1.276 76 P CA -0.226 62.788 63.100 -0.144 0.000 0.788 76 P CB 0.496 32.124 31.700 -0.120 0.000 1.114 77 E N -0.280 119.825 120.200 -0.159 0.000 2.401 77 E HA -0.185 4.164 4.350 -0.001 0.000 0.199 77 E C 1.604 178.093 176.600 -0.185 0.000 1.023 77 E CA 1.446 57.764 56.400 -0.137 0.000 0.859 77 E CB -1.077 28.572 29.700 -0.086 0.000 0.780 77 E HN 0.677 nan 8.360 nan 0.000 0.523 78 E N -0.471 119.553 120.200 -0.293 0.000 2.152 78 E HA 0.033 4.382 4.350 -0.001 0.000 0.192 78 E C 0.516 176.895 176.600 -0.369 0.000 0.983 78 E CA 0.590 56.785 56.400 -0.342 0.000 0.818 78 E CB 0.256 29.648 29.700 -0.514 0.000 0.758 78 E HN 0.383 nan 8.360 nan 0.000 0.467 79 V N 2.657 122.299 119.914 -0.453 0.000 2.455 79 V HA 0.090 4.210 4.120 -0.001 0.000 0.273 79 V C 0.431 176.417 176.094 -0.180 0.000 1.045 79 V CA -0.156 61.943 62.300 -0.335 0.000 0.976 79 V CB 0.794 32.373 31.823 -0.406 0.000 0.993 79 V HN 0.221 nan 8.190 nan 0.000 0.475 80 T N 1.628 116.126 114.554 -0.094 0.000 2.940 80 T HA 0.482 4.831 4.350 -0.001 0.000 0.288 80 T C 0.976 175.702 174.700 0.044 0.000 1.033 80 T CA -0.644 61.439 62.100 -0.029 0.000 1.033 80 T CB 1.793 70.647 68.868 -0.024 0.000 1.079 80 T HN 0.090 nan 8.240 nan 0.000 0.496 81 V N 2.026 121.992 119.914 0.087 0.000 2.343 81 V HA -0.068 4.051 4.120 -0.001 0.000 0.247 81 V C 3.360 179.539 176.094 0.142 0.000 1.051 81 V CA 2.604 65.011 62.300 0.178 0.000 1.036 81 V CB -1.613 30.344 31.823 0.223 0.000 0.654 81 V HN 1.112 nan 8.190 nan 0.000 0.451 82 K N 0.396 120.846 120.400 0.083 0.000 2.152 82 K HA -0.126 4.194 4.320 -0.001 0.000 0.206 82 K C 2.190 178.806 176.600 0.026 0.000 1.048 82 K CA 1.842 58.159 56.287 0.049 0.000 0.933 82 K CB -1.434 31.080 32.500 0.024 0.000 0.721 82 K HN 0.630 nan 8.250 nan 0.000 0.447 83 G N -1.108 107.707 108.800 0.025 0.000 2.426 83 G HA2 0.073 4.032 3.960 -0.001 0.000 0.214 83 G HA3 0.073 4.032 3.960 -0.001 0.000 0.214 83 G C 1.527 176.445 174.900 0.032 0.000 1.156 83 G CA 0.737 45.838 45.100 0.002 0.000 0.802 83 G HN 0.448 nan 8.290 nan 0.000 0.534 84 F N 2.023 121.917 119.950 -0.094 0.000 2.149 84 F HA 0.054 4.580 4.527 -0.001 0.000 0.294 84 F C 2.614 178.319 175.800 -0.158 0.000 1.095 84 F CA 1.544 59.462 58.000 -0.137 0.000 1.276 84 F CB -0.192 38.667 39.000 -0.236 0.000 1.023 84 F HN 0.277 nan 8.300 nan 0.000 0.480 85 E N 1.067 121.177 120.200 -0.150 0.000 2.070 85 E HA -0.193 4.157 4.350 -0.001 0.000 0.197 85 E C -0.665 175.843 176.600 -0.154 0.000 1.004 85 E CA 1.990 58.292 56.400 -0.163 0.000 0.805 85 E CB -1.891 27.881 29.700 0.121 0.000 0.744 85 E HN 0.245 nan 8.360 nan 0.000 0.451 86 P HA -0.103 nan 4.420 nan 0.000 0.219 86 P C 1.168 178.454 177.300 -0.024 0.000 1.146 86 P CA 1.241 64.324 63.100 -0.028 0.000 0.808 86 P CB -0.030 31.664 31.700 -0.010 0.000 0.779 87 L N -1.623 119.521 121.223 -0.132 0.000 2.162 87 L HA 0.003 4.342 4.340 -0.001 0.000 0.205 87 L C 2.371 179.172 176.870 -0.114 0.000 1.086 87 L CA 0.744 55.542 54.840 -0.070 0.000 0.778 87 L CB -0.544 41.450 42.059 -0.109 0.000 0.928 87 L HN -0.097 nan 8.230 nan 0.000 0.446 88 I N -0.486 119.824 120.570 -0.434 0.000 2.394 88 I HA -0.268 3.901 4.170 -0.001 0.000 0.251 88 I C 2.520 178.641 176.117 0.007 0.000 1.136 88 I CA 1.206 62.336 61.300 -0.285 0.000 1.425 88 I CB 0.034 37.722 38.000 -0.520 0.000 1.079 88 I HN 0.352 nan 8.210 nan 0.000 0.425 89 Q N -0.125 119.670 119.800 -0.009 0.000 2.079 89 Q HA -0.220 4.119 4.340 -0.001 0.000 0.200 89 Q C 2.188 178.264 176.000 0.127 0.000 0.974 89 Q CA 1.634 57.482 55.803 0.075 0.000 0.840 89 Q CB -0.385 28.386 28.738 0.056 0.000 0.898 89 Q HN 0.533 nan 8.270 nan 0.000 0.430 90 F N 1.938 121.884 119.950 -0.007 0.000 2.065 90 F HA -0.230 4.296 4.527 -0.002 0.000 0.298 90 F C 2.254 178.055 175.800 0.001 0.000 1.112 90 F CA 1.531 59.532 58.000 0.001 0.000 1.212 90 F CB -0.539 38.456 39.000 -0.008 0.000 0.975 90 F HN 0.011 nan 8.300 nan 0.000 0.476 91 A N -1.253 121.485 122.820 -0.137 0.000 1.986 91 A HA -0.246 4.074 4.320 -0.001 0.000 0.220 91 A C 1.818 179.183 177.584 -0.365 0.000 1.171 91 A CA 1.947 53.812 52.037 -0.287 0.000 0.640 91 A CB -1.348 17.592 19.000 -0.100 0.000 0.811 91 A HN 0.622 nan 8.150 nan 0.000 0.451 92 Y N -1.000 119.194 120.300 -0.177 0.000 2.444 92 Y HA 0.074 4.623 4.550 -0.001 0.000 0.249 92 Y C 2.411 178.234 175.900 -0.130 0.000 1.134 92 Y CA 1.091 59.113 58.100 -0.130 0.000 1.261 92 Y CB 0.633 39.056 38.460 -0.062 0.000 1.143 92 Y HN 0.461 nan 8.280 nan 0.000 0.523 93 T N -5.414 109.118 114.554 -0.037 0.000 2.954 93 T HA 0.509 4.858 4.350 -0.001 0.000 0.252 93 T C 1.406 176.043 174.700 -0.104 0.000 0.983 93 T CA 0.398 62.475 62.100 -0.038 0.000 0.941 93 T CB 0.352 69.235 68.868 0.024 0.000 1.141 93 T HN 0.154 nan 8.240 nan 0.000 0.500 94 A N 1.109 123.770 122.820 -0.264 0.000 3.201 94 A HA -0.136 4.184 4.320 -0.001 0.000 0.260 94 A C 0.162 177.809 177.584 0.106 0.000 1.222 94 A CA 1.144 53.020 52.037 -0.269 0.000 1.124 94 A CB -2.485 16.431 19.000 -0.140 0.000 1.155 94 A HN 0.685 nan 8.150 nan 0.000 0.924 95 K N -0.577 119.947 120.400 0.206 0.000 2.413 95 K HA 0.700 5.020 4.320 -0.001 0.000 0.257 95 K C -0.988 175.814 176.600 0.337 0.000 0.946 95 K CA -0.750 55.688 56.287 0.253 0.000 0.823 95 K CB 2.146 34.721 32.500 0.126 0.000 1.109 95 K HN 0.429 nan 8.250 nan 0.000 0.427 96 L N 4.582 125.956 121.223 0.253 0.000 2.294 96 L HA 0.452 4.792 4.340 -0.001 0.000 0.283 96 L C -1.086 175.828 176.870 0.074 0.000 1.015 96 L CA -0.493 54.416 54.840 0.114 0.000 0.831 96 L CB 0.851 42.832 42.059 -0.130 0.000 1.217 96 L HN 0.603 nan 8.230 nan 0.000 0.420 97 I N 6.510 127.125 120.570 0.074 0.000 2.304 97 I HA 0.295 4.465 4.170 -0.001 0.000 0.291 97 I C -0.430 175.720 176.117 0.055 0.000 1.018 97 I CA -0.274 61.064 61.300 0.064 0.000 1.260 97 I CB 0.713 38.749 38.000 0.059 0.000 1.390 97 I HN 0.486 nan 8.210 nan 0.000 0.475 98 L N 6.019 127.281 121.223 0.065 0.000 2.334 98 L HA 0.644 4.983 4.340 -0.001 0.000 0.272 98 L C 0.078 176.982 176.870 0.058 0.000 1.020 98 L CA -0.404 54.474 54.840 0.064 0.000 0.812 98 L CB 2.021 44.144 42.059 0.106 0.000 1.264 98 L HN 0.668 nan 8.230 nan 0.000 0.439 99 S N -0.820 114.904 115.700 0.040 0.000 2.588 99 S HA 0.512 4.981 4.470 -0.001 0.000 0.275 99 S C 0.402 175.018 174.600 0.027 0.000 1.130 99 S CA -0.218 58.004 58.200 0.037 0.000 0.855 99 S CB 1.835 65.051 63.200 0.027 0.000 1.116 99 S HN 0.603 nan 8.310 nan 0.000 0.472 100 K N 1.054 121.472 120.400 0.030 0.000 2.127 100 K HA -0.208 4.112 4.320 -0.001 0.000 0.208 100 K C 1.831 178.434 176.600 0.005 0.000 1.047 100 K CA 2.515 58.815 56.287 0.021 0.000 0.927 100 K CB -1.551 30.963 32.500 0.023 0.000 0.716 100 K HN 0.894 nan 8.250 nan 0.000 0.450 101 E N 1.085 121.288 120.200 0.005 0.000 2.047 101 E HA -0.204 4.145 4.350 -0.001 0.000 0.191 101 E C 1.812 178.404 176.600 -0.013 0.000 0.987 101 E CA 1.641 58.040 56.400 -0.002 0.000 0.799 101 E CB -0.110 29.593 29.700 0.005 0.000 0.752 101 E HN 0.765 nan 8.360 nan 0.000 0.449 102 N N -0.415 118.277 118.700 -0.014 0.000 2.299 102 N HA -0.051 4.688 4.740 -0.001 0.000 0.187 102 N C 1.415 176.881 175.510 -0.073 0.000 1.099 102 N CA 0.560 53.591 53.050 -0.032 0.000 0.867 102 N CB 0.157 38.634 38.487 -0.016 0.000 0.974 102 N HN 0.074 nan 8.380 nan 0.000 0.477 103 V N 0.856 120.724 119.914 -0.077 0.000 2.427 103 V HA -0.159 3.961 4.120 -0.001 0.000 0.248 103 V C 1.377 177.315 176.094 -0.261 0.000 1.051 103 V CA 1.903 64.116 62.300 -0.146 0.000 1.048 103 V CB -0.509 31.274 31.823 -0.066 0.000 0.666 103 V HN 0.214 nan 8.190 nan 0.000 0.456 104 D N 0.451 120.748 120.400 -0.173 0.000 2.149 104 D HA -0.064 4.575 4.640 -0.001 0.000 0.201 104 D C 2.382 178.574 176.300 -0.179 0.000 0.972 104 D CA 1.462 55.356 54.000 -0.178 0.000 0.835 104 D CB -0.215 40.523 40.800 -0.102 0.000 0.966 104 D HN 0.595 nan 8.370 nan 0.000 0.476 105 E N 0.752 120.869 120.200 -0.137 0.000 2.072 105 E HA -0.108 4.241 4.350 -0.001 0.000 0.191 105 E C 2.323 178.841 176.600 -0.136 0.000 0.985 105 E CA 1.117 57.450 56.400 -0.112 0.000 0.801 105 E CB -0.990 28.668 29.700 -0.070 0.000 0.750 105 E HN 0.148 nan 8.360 nan 0.000 0.452 106 V N 0.222 120.028 119.914 -0.179 0.000 2.307 106 V HA -0.259 3.860 4.120 -0.001 0.000 0.245 106 V C 2.767 178.666 176.094 -0.324 0.000 1.045 106 V CA 1.733 63.911 62.300 -0.202 0.000 1.024 106 V CB -0.534 31.174 31.823 -0.192 0.000 0.651 106 V HN 0.873 nan 8.190 nan 0.000 0.449 107 C N 1.198 120.140 119.300 -0.595 0.000 2.413 107 C HA -0.191 4.269 4.460 -0.001 0.000 0.276 107 C C 3.163 177.994 174.990 -0.265 0.000 1.236 107 C CA 2.112 60.685 59.018 -0.741 0.000 1.735 107 C CB -1.172 26.012 27.740 -0.927 0.000 2.031 107 C HN 0.571 nan 8.230 nan 0.000 0.474 108 K N -0.979 119.311 120.400 -0.184 0.000 2.097 108 K HA -0.181 4.138 4.320 -0.001 0.000 0.206 108 K C 2.105 178.696 176.600 -0.015 0.000 1.049 108 K CA 1.899 58.140 56.287 -0.076 0.000 0.933 108 K CB -1.789 30.665 32.500 -0.076 0.000 0.717 108 K HN 0.806 nan 8.250 nan 0.000 0.442 109 C N 0.072 119.351 119.300 -0.036 0.000 2.468 109 C HA 0.095 4.554 4.460 -0.001 0.000 0.277 109 C C 2.450 177.484 174.990 0.072 0.000 1.400 109 C CA 0.756 59.792 59.018 0.029 0.000 1.770 109 C CB -0.881 26.870 27.740 0.018 0.000 1.905 109 C HN 0.449 nan 8.230 nan 0.000 0.519 110 V N 0.437 120.368 119.914 0.029 0.000 2.379 110 V HA -0.132 3.987 4.120 -0.001 0.000 0.245 110 V C 2.712 178.844 176.094 0.064 0.000 1.044 110 V CA 2.315 64.651 62.300 0.060 0.000 1.036 110 V CB -0.899 30.984 31.823 0.101 0.000 0.664 110 V HN 0.690 nan 8.190 nan 0.000 0.453 111 E N -0.410 119.827 120.200 0.061 0.000 2.072 111 E HA -0.243 4.106 4.350 -0.001 0.000 0.191 111 E C 1.964 178.592 176.600 0.046 0.000 0.985 111 E CA 1.640 58.074 56.400 0.056 0.000 0.801 111 E CB -0.438 29.294 29.700 0.053 0.000 0.750 111 E HN 0.699 nan 8.360 nan 0.000 0.452 112 F N 0.546 120.455 119.950 -0.068 0.000 2.113 112 F HA 0.118 4.644 4.527 -0.001 0.000 0.297 112 F C 2.100 177.794 175.800 -0.176 0.000 1.103 112 F CA 1.668 59.595 58.000 -0.122 0.000 1.248 112 F CB -0.107 38.788 39.000 -0.176 0.000 0.999 112 F HN 0.129 nan 8.300 nan 0.000 0.475 113 L N -0.472 120.714 121.223 -0.063 0.000 2.492 113 L HA 0.023 4.363 4.340 -0.001 0.000 0.223 113 L C 0.814 177.653 176.870 -0.051 0.000 1.132 113 L CA 0.549 55.301 54.840 -0.147 0.000 0.850 113 L CB -0.621 41.447 42.059 0.014 0.000 0.966 113 L HN 0.027 nan 8.230 nan 0.000 0.454 114 S N 0.217 115.896 115.700 -0.034 0.000 3.572 114 S HA -0.115 4.354 4.470 -0.001 0.000 0.394 114 S C 0.122 174.681 174.600 -0.067 0.000 0.923 114 S CA -0.159 58.035 58.200 -0.009 0.000 1.291 114 S CB -1.313 61.891 63.200 0.007 0.000 0.914 114 S HN 0.138 nan 8.310 nan 0.000 0.545 115 V N 4.413 124.316 119.914 -0.019 0.000 2.470 115 V HA 0.189 4.308 4.120 -0.001 0.000 0.276 115 V C 1.041 177.152 176.094 0.028 0.000 1.040 115 V CA -0.455 61.827 62.300 -0.031 0.000 1.008 115 V CB 0.410 32.286 31.823 0.088 0.000 0.990 115 V HN 0.532 nan 8.190 nan 0.000 0.477 116 H N 3.896 123.055 119.070 0.148 0.000 2.603 116 H HA 0.221 4.777 4.556 -0.001 0.000 0.370 116 H C 0.948 176.378 175.328 0.170 0.000 1.225 116 H CA -0.168 55.949 56.048 0.115 0.000 1.410 116 H CB 0.128 29.939 29.762 0.083 0.000 1.495 116 H HN 0.812 nan 8.280 nan 0.000 0.602 117 N N -0.698 118.152 118.700 0.249 0.000 2.776 117 N HA -0.164 4.575 4.740 -0.001 0.000 0.249 117 N C -1.030 174.578 175.510 0.163 0.000 1.111 117 N CA 0.327 53.500 53.050 0.205 0.000 0.711 117 N CB -1.207 37.438 38.487 0.264 0.000 1.065 117 N HN 0.410 nan 8.380 nan 0.000 0.556 118 I N 0.218 120.792 120.570 0.006 0.000 2.410 118 I HA 0.341 4.510 4.170 -0.001 0.000 0.286 118 I C 0.744 176.733 176.117 -0.214 0.000 1.009 118 I CA -0.648 60.536 61.300 -0.194 0.000 1.111 118 I CB 1.406 39.203 38.000 -0.338 0.000 1.262 118 I HN 0.163 nan 8.210 nan 0.000 0.443 119 E N 4.139 124.196 120.200 -0.239 0.000 2.238 119 E HA 0.283 4.632 4.350 -0.001 0.000 0.264 119 E C 0.977 177.283 176.600 -0.490 0.000 1.136 119 E CA 0.442 56.683 56.400 -0.265 0.000 0.929 119 E CB 0.276 29.856 29.700 -0.200 0.000 1.010 119 E HN 0.831 nan 8.360 nan 0.000 0.440 120 E N 1.267 121.202 120.200 -0.441 0.000 2.333 120 E HA -0.057 4.292 4.350 -0.001 0.000 0.198 120 E C 2.435 178.680 176.600 -0.591 0.000 1.007 120 E CA 1.687 57.724 56.400 -0.605 0.000 0.845 120 E CB -0.804 28.780 29.700 -0.193 0.000 0.766 120 E HN 1.030 nan 8.360 nan 0.000 0.507 121 S N 0.154 115.594 115.700 -0.434 0.000 2.453 121 S HA -0.031 4.438 4.470 -0.001 0.000 0.231 121 S C 2.320 176.537 174.600 -0.640 0.000 1.005 121 S CA 1.474 59.452 58.200 -0.372 0.000 0.949 121 S CB -1.159 61.897 63.200 -0.240 0.000 0.774 121 S HN 1.090 nan 8.310 nan 0.000 0.510 122 C N -0.697 118.112 119.300 -0.819 0.000 2.481 122 C HA 0.280 4.739 4.460 -0.001 0.000 0.275 122 C C 2.126 176.719 174.990 -0.661 0.000 1.419 122 C CA -0.173 58.164 59.018 -1.136 0.000 1.773 122 C CB -2.101 25.248 27.740 -0.651 0.000 1.862 122 C HN 0.546 nan 8.230 nan 0.000 0.530 123 F N 0.799 120.534 119.950 -0.359 0.000 2.307 123 F HA -0.141 4.385 4.527 -0.001 0.000 0.301 123 F C 2.845 178.546 175.800 -0.165 0.000 1.076 123 F CA 1.146 59.023 58.000 -0.205 0.000 1.383 123 F CB -0.333 38.581 39.000 -0.142 0.000 1.055 123 F HN 0.247 nan 8.300 nan 0.000 0.526 124 Q N 0.008 119.757 119.800 -0.084 0.000 2.245 124 Q HA -0.044 4.295 4.340 -0.001 0.000 0.201 124 Q C 1.868 177.957 176.000 0.148 0.000 0.955 124 Q CA 1.142 56.950 55.803 0.009 0.000 0.870 124 Q CB -0.506 28.219 28.738 -0.021 0.000 0.945 124 Q HN 0.474 nan 8.270 nan 0.000 0.461 125 F N -0.660 119.316 119.950 0.043 0.000 2.126 125 F HA -0.201 4.325 4.527 -0.002 0.000 0.299 125 F C 0.537 176.358 175.800 0.034 0.000 1.096 125 F CA -0.308 57.710 58.000 0.029 0.000 1.255 125 F CB 0.042 39.055 39.000 0.021 0.000 0.997 125 F HN 0.075 nan 8.300 nan 0.000 0.479 126 L N 0.000 121.365 121.223 0.237 0.000 2.949 126 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 126 L CA 0.000 54.924 54.840 0.140 0.000 0.813 126 L CB 0.000 42.130 42.059 0.118 0.000 0.961 126 L HN 0.000 nan 8.230 nan 0.000 0.502