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 3elg_1_A DATA FIRST_RESID 20 DATA SEQUENCE AGDVVTRDVN KLPVAAREXI GKHFSQTKVA YIKIEKDLFQ TTSYDVKLAD DATA SEQUENCE GIELEFNSKG EWLEIDCKNK SVPSTFIPQA ISKYXKANYN GHKTVKIERN DATA SEQUENCE RKGYELTLEN GLEVDFDQFG GFLKLSD 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 20 A HA 0.000 nan 4.320 nan 0.000 0.244 20 A C 0.000 177.573 177.584 -0.019 0.000 1.274 20 A CA 0.000 52.029 52.037 -0.014 0.000 0.836 20 A CB 0.000 18.992 19.000 -0.013 0.000 0.831 21 G N 0.073 108.863 108.800 -0.017 0.000 2.562 21 G HA2 0.470 4.358 3.960 -0.120 0.000 0.275 21 G HA3 0.470 4.358 3.960 -0.120 0.000 0.275 21 G C -0.849 174.037 174.900 -0.023 0.000 1.196 21 G CA -0.140 44.948 45.100 -0.020 0.000 0.908 21 G HN 0.084 nan 8.290 nan 0.000 0.524 22 D N -0.597 119.789 120.400 -0.024 0.000 2.414 22 D HA 0.324 4.892 4.640 -0.120 0.000 0.242 22 D C 0.577 176.866 176.300 -0.018 0.000 1.129 22 D CA 0.380 54.365 54.000 -0.025 0.000 0.885 22 D CB 1.579 42.365 40.800 -0.024 0.000 1.198 22 D HN 0.371 nan 8.370 nan 0.000 0.437 23 V N -0.689 119.218 119.914 -0.012 0.000 2.925 23 V HA 0.749 4.797 4.120 -0.120 0.000 0.311 23 V C -0.636 175.467 176.094 0.016 0.000 1.104 23 V CA -0.853 61.448 62.300 0.000 0.000 0.954 23 V CB 2.024 33.853 31.823 0.010 0.000 1.022 23 V HN 0.198 nan 8.190 nan 0.000 0.427 24 V N 2.449 122.370 119.914 0.011 0.000 2.628 24 V HA 0.879 4.927 4.120 -0.120 0.000 0.306 24 V C 0.095 176.215 176.094 0.044 0.000 1.045 24 V CA 0.055 62.372 62.300 0.028 0.000 0.905 24 V CB 1.641 33.435 31.823 -0.048 0.000 0.997 24 V HN 1.266 nan 8.190 nan 0.000 0.436 25 T N 2.912 117.521 114.554 0.091 0.000 2.889 25 T HA 0.432 4.710 4.350 -0.120 0.000 0.315 25 T C 0.208 174.979 174.700 0.117 0.000 1.291 25 T CA -0.582 61.570 62.100 0.086 0.000 1.028 25 T CB 1.872 70.786 68.868 0.077 0.000 1.235 25 T HN 0.661 nan 8.240 nan 0.000 0.491 26 R N 0.868 121.422 120.500 0.090 0.000 2.362 26 R HA 0.180 4.448 4.340 -0.120 0.000 0.227 26 R C -0.339 175.996 176.300 0.059 0.000 0.905 26 R CA -0.263 55.890 56.100 0.089 0.000 1.067 26 R CB 0.264 30.609 30.300 0.075 0.000 1.078 26 R HN 0.437 nan 8.270 nan 0.000 0.516 27 D N 1.496 121.928 120.400 0.052 0.000 2.374 27 D HA -0.012 4.556 4.640 -0.120 0.000 0.240 27 D C 1.438 177.751 176.300 0.022 0.000 1.229 27 D CA -0.212 53.807 54.000 0.033 0.000 0.895 27 D CB 1.474 42.292 40.800 0.031 0.000 1.046 27 D HN -0.043 nan 8.370 nan 0.000 0.498 28 V N 1.839 121.757 119.914 0.007 0.000 2.867 28 V HA -0.164 3.883 4.120 -0.120 0.000 0.260 28 V C 1.331 177.401 176.094 -0.040 0.000 1.099 28 V CA 1.290 63.579 62.300 -0.019 0.000 1.122 28 V CB -0.919 30.889 31.823 -0.025 0.000 0.708 28 V HN 0.363 nan 8.190 nan 0.000 0.490 29 N N 0.536 119.223 118.700 -0.022 0.000 2.520 29 N HA -0.039 4.629 4.740 -0.120 0.000 0.185 29 N C 1.455 176.949 175.510 -0.027 0.000 1.068 29 N CA 0.622 53.656 53.050 -0.026 0.000 0.911 29 N CB -0.114 38.367 38.487 -0.010 0.000 0.961 29 N HN 0.414 nan 8.380 nan 0.000 0.446 30 K N 0.225 120.618 120.400 -0.012 0.000 2.400 30 K HA 0.152 4.400 4.320 -0.120 0.000 0.194 30 K C 0.231 176.809 176.600 -0.037 0.000 1.033 30 K CA 0.123 56.422 56.287 0.019 0.000 1.021 30 K CB 0.266 32.810 32.500 0.073 0.000 0.808 30 K HN 0.228 nan 8.250 nan 0.000 0.505 31 L N 2.428 123.559 121.223 -0.154 0.000 2.375 31 L HA 0.207 4.475 4.340 -0.120 0.000 0.271 31 L C -2.160 174.467 176.870 -0.405 0.000 1.107 31 L CA -2.123 52.464 54.840 -0.422 0.000 0.806 31 L CB 0.589 42.419 42.059 -0.382 0.000 1.146 31 L HN -0.167 nan 8.230 nan 0.000 0.447 32 P HA -0.045 nan 4.420 nan 0.000 0.267 32 P C 0.874 178.021 177.300 -0.255 0.000 1.200 32 P CA -0.182 62.724 63.100 -0.323 0.000 0.772 32 P CB 0.589 32.102 31.700 -0.311 0.000 0.855 33 V N 2.676 122.500 119.914 -0.150 0.000 2.324 33 V HA -0.324 3.724 4.120 -0.120 0.000 0.250 33 V C 2.314 178.344 176.094 -0.107 0.000 1.060 33 V CA 2.740 64.975 62.300 -0.108 0.000 1.042 33 V CB -1.557 30.229 31.823 -0.061 0.000 0.650 33 V HN 0.702 nan 8.190 nan 0.000 0.450 34 A N -0.372 122.391 122.820 -0.096 0.000 1.972 34 A HA -0.065 4.183 4.320 -0.120 0.000 0.219 34 A C 2.381 179.913 177.584 -0.088 0.000 1.169 34 A CA 1.952 53.965 52.037 -0.041 0.000 0.635 34 A CB -0.583 18.423 19.000 0.011 0.000 0.810 34 A HN 0.583 nan 8.150 nan 0.000 0.446 35 A N -0.459 122.173 122.820 -0.314 0.000 1.897 35 A HA -0.066 4.182 4.320 -0.120 0.000 0.215 35 A C 2.231 179.567 177.584 -0.413 0.000 1.181 35 A CA 1.284 52.879 52.037 -0.737 0.000 0.620 35 A CB -0.394 17.763 19.000 -1.406 0.000 0.821 35 A HN 0.504 nan 8.150 nan 0.000 0.443 36 R N 0.239 120.577 120.500 -0.272 0.000 2.081 36 R HA -0.045 4.222 4.340 -0.120 0.000 0.235 36 R C 0.633 176.908 176.300 -0.042 0.000 1.131 36 R CA 0.955 56.973 56.100 -0.137 0.000 0.960 36 R CB -0.157 30.075 30.300 -0.114 0.000 0.856 36 R HN 0.655 nan 8.270 nan 0.000 0.436 40 G N 1.580 110.456 108.800 0.126 0.000 2.422 40 G HA2 -0.216 3.671 3.960 -0.120 0.000 0.218 40 G HA3 -0.216 3.671 3.960 -0.120 0.000 0.218 40 G C 1.401 176.300 174.900 -0.001 0.000 1.140 40 G CA 1.378 46.511 45.100 0.055 0.000 0.775 40 G HN 0.274 nan 8.290 nan 0.000 0.545 41 K N -0.768 119.602 120.400 -0.049 0.000 2.067 41 K HA 0.000 4.248 4.320 -0.120 0.000 0.203 41 K C 1.960 178.327 176.600 -0.388 0.000 1.048 41 K CA 0.738 56.864 56.287 -0.268 0.000 0.954 41 K CB -0.047 32.202 32.500 -0.419 0.000 0.737 41 K HN 0.309 nan 8.250 nan 0.000 0.444 42 H N -1.783 117.263 119.070 -0.041 0.000 2.654 42 H HA 0.119 4.604 4.556 -0.119 0.000 0.264 42 H C -0.118 174.786 175.328 -0.706 0.000 0.954 42 H CA 0.409 56.271 56.048 -0.311 0.000 1.199 42 H CB 0.635 30.257 29.762 -0.234 0.000 1.446 42 H HN 0.098 nan 8.280 nan 0.000 0.516 43 F N 0.221 120.261 119.950 0.149 0.000 2.749 43 F HA 0.256 4.709 4.527 -0.123 0.000 0.380 43 F C 1.444 177.273 175.800 0.047 0.000 1.365 43 F CA -0.208 57.848 58.000 0.092 0.000 1.186 43 F CB 0.758 39.814 39.000 0.093 0.000 1.080 43 F HN -0.166 nan 8.300 nan 0.000 0.513 44 S N 0.327 116.076 115.700 0.081 0.000 2.419 44 S HA -0.201 4.197 4.470 -0.120 0.000 0.233 44 S C 2.347 176.981 174.600 0.056 0.000 1.016 44 S CA 1.327 59.556 58.200 0.048 0.000 0.974 44 S CB -0.169 63.027 63.200 -0.006 0.000 0.786 44 S HN 0.621 nan 8.310 nan 0.000 0.492 45 Q N 0.895 120.735 119.800 0.068 0.000 2.437 45 Q HA 0.017 4.285 4.340 -0.120 0.000 0.210 45 Q C 0.883 176.925 176.000 0.070 0.000 0.972 45 Q CA 1.010 56.849 55.803 0.060 0.000 0.903 45 Q CB -0.306 28.468 28.738 0.060 0.000 0.967 45 Q HN 0.420 nan 8.270 nan 0.000 0.486 46 T N -0.480 114.131 114.554 0.096 0.000 2.591 46 T HA 0.589 4.866 4.350 -0.120 0.000 0.274 46 T C -1.707 173.031 174.700 0.064 0.000 0.945 46 T CA -0.380 61.763 62.100 0.072 0.000 1.087 46 T CB 1.640 70.549 68.868 0.069 0.000 1.416 46 T HN 0.401 nan 8.240 nan 0.000 0.514 47 K N -0.198 120.224 120.400 0.038 0.000 2.578 47 K HA 0.684 4.931 4.320 -0.120 0.000 0.287 47 K C -1.532 175.067 176.600 -0.001 0.000 1.010 47 K CA -0.977 55.326 56.287 0.027 0.000 0.889 47 K CB 1.075 33.588 32.500 0.022 0.000 1.514 47 K HN 0.323 nan 8.250 nan 0.000 0.424 48 V N 1.654 121.566 119.914 -0.004 0.000 2.572 48 V HA 0.128 4.176 4.120 -0.120 0.000 0.291 48 V C 1.109 177.186 176.094 -0.028 0.000 1.039 48 V CA 0.712 62.994 62.300 -0.030 0.000 1.055 48 V CB 0.605 32.420 31.823 -0.013 0.000 0.969 48 V HN 0.983 nan 8.190 nan 0.000 0.482 49 A N 5.167 127.938 122.820 -0.081 0.000 1.862 49 A HA 0.336 4.584 4.320 -0.120 0.000 0.211 49 A C 0.542 178.164 177.584 0.062 0.000 1.220 49 A CA 1.116 53.129 52.037 -0.040 0.000 0.616 49 A CB 0.094 19.024 19.000 -0.117 0.000 0.878 49 A HN 1.023 nan 8.150 nan 0.000 0.453 50 Y N -3.256 117.058 120.300 0.024 0.000 2.638 50 Y HA 0.759 5.237 4.550 -0.121 0.000 0.335 50 Y C -1.304 174.625 175.900 0.049 0.000 1.155 50 Y CA -2.210 55.909 58.100 0.032 0.000 1.046 50 Y CB 0.624 39.100 38.460 0.025 0.000 1.303 50 Y HN 0.015 nan 8.280 nan 0.000 0.460 51 I N 2.252 123.008 120.570 0.310 0.000 2.478 51 I HA 0.398 4.495 4.170 -0.120 0.000 0.287 51 I C -1.157 175.121 176.117 0.268 0.000 1.042 51 I CA -0.939 60.511 61.300 0.250 0.000 1.067 51 I CB 2.181 40.300 38.000 0.198 0.000 1.233 51 I HN 0.500 nan 8.210 nan 0.000 0.431 52 K N 7.089 127.639 120.400 0.251 0.000 2.234 52 K HA 0.603 4.850 4.320 -0.120 0.000 0.277 52 K C -0.832 175.816 176.600 0.079 0.000 1.038 52 K CA -0.378 55.997 56.287 0.146 0.000 0.888 52 K CB 1.523 34.100 32.500 0.128 0.000 1.091 52 K HN 0.488 nan 8.250 nan 0.000 0.467 53 I N 4.118 124.699 120.570 0.018 0.000 2.307 53 I HA 0.114 4.212 4.170 -0.120 0.000 0.289 53 I C 0.108 176.150 176.117 -0.124 0.000 1.021 53 I CA -0.342 60.882 61.300 -0.127 0.000 1.224 53 I CB 0.759 38.715 38.000 -0.073 0.000 1.376 53 I HN 0.692 nan 8.210 nan 0.000 0.470 54 E N 6.129 126.230 120.200 -0.165 0.000 2.393 54 E HA 0.585 4.863 4.350 -0.120 0.000 0.273 54 E C -1.457 175.080 176.600 -0.105 0.000 0.918 54 E CA -1.255 55.085 56.400 -0.100 0.000 0.773 54 E CB 2.394 32.061 29.700 -0.055 0.000 1.275 54 E HN 0.304 nan 8.360 nan 0.000 0.451 55 K N 1.455 121.816 120.400 -0.065 0.000 2.164 55 K HA 0.216 4.464 4.320 -0.120 0.000 0.258 55 K C -0.844 175.739 176.600 -0.029 0.000 0.951 55 K CA -0.724 55.536 56.287 -0.043 0.000 0.844 55 K CB 1.326 33.806 32.500 -0.033 0.000 1.099 55 K HN 0.631 nan 8.250 nan 0.000 0.435 56 D N 0.981 121.378 120.400 -0.005 0.000 2.539 56 D HA 0.045 4.613 4.640 -0.120 0.000 0.280 56 D C 1.088 177.350 176.300 -0.063 0.000 1.208 56 D CA -0.610 53.382 54.000 -0.013 0.000 1.088 56 D CB 0.174 41.003 40.800 0.049 0.000 1.149 56 D HN 0.302 nan 8.370 nan 0.000 0.596 57 L N -3.276 117.832 121.223 -0.192 0.000 2.465 57 L HA 0.227 4.495 4.340 -0.120 0.000 0.224 57 L C 1.148 177.802 176.870 -0.359 0.000 1.145 57 L CA 1.018 55.663 54.840 -0.325 0.000 0.834 57 L CB -0.911 40.877 42.059 -0.451 0.000 0.944 57 L HN 0.199 nan 8.230 nan 0.000 0.451 58 F N -0.250 119.687 119.950 -0.022 0.000 2.727 58 F HA 0.308 4.772 4.527 -0.105 0.000 0.302 58 F C 0.894 176.683 175.800 -0.019 0.000 1.097 58 F CA -0.465 57.523 58.000 -0.020 0.000 1.330 58 F CB -0.209 38.779 39.000 -0.020 0.000 1.084 58 F HN 0.061 nan 8.300 nan 0.000 0.578 59 Q N 0.303 120.162 119.800 0.099 0.000 2.494 59 Q HA -0.177 4.091 4.340 -0.120 0.000 0.272 59 Q C -0.246 175.791 176.000 0.061 0.000 1.145 59 Q CA 0.866 56.700 55.803 0.053 0.000 0.943 59 Q CB -2.370 26.390 28.738 0.037 0.000 1.338 59 Q HN 0.285 nan 8.270 nan 0.000 0.492 60 T N 0.759 115.367 114.554 0.090 0.000 2.875 60 T HA 0.375 4.653 4.350 -0.120 0.000 0.284 60 T C 0.374 175.082 174.700 0.013 0.000 0.995 60 T CA -0.151 61.985 62.100 0.060 0.000 1.060 60 T CB 1.273 70.193 68.868 0.087 0.000 0.967 60 T HN 0.030 nan 8.240 nan 0.000 0.476 61 T N 3.378 117.921 114.554 -0.019 0.000 2.832 61 T HA 0.505 4.783 4.350 -0.120 0.000 0.296 61 T C 0.369 174.987 174.700 -0.138 0.000 0.968 61 T CA -0.656 61.373 62.100 -0.118 0.000 1.107 61 T CB 0.554 69.335 68.868 -0.146 0.000 0.916 61 T HN 0.709 nan 8.240 nan 0.000 0.517 62 S N 1.895 117.453 115.700 -0.238 0.000 2.667 62 S HA 0.743 5.141 4.470 -0.120 0.000 0.292 62 S C -1.739 172.616 174.600 -0.407 0.000 1.126 62 S CA -1.005 57.096 58.200 -0.165 0.000 0.881 62 S CB 1.075 64.278 63.200 0.005 0.000 1.132 62 S HN 0.565 nan 8.310 nan 0.000 0.492 63 Y N 0.197 120.583 120.300 0.142 0.000 2.338 63 Y HA 0.525 5.000 4.550 -0.124 0.000 0.333 63 Y C -0.603 175.410 175.900 0.188 0.000 0.968 63 Y CA -0.801 57.398 58.100 0.166 0.000 1.123 63 Y CB 1.627 40.204 38.460 0.195 0.000 1.165 63 Y HN 0.741 nan 8.280 nan 0.000 0.452 64 D N 3.224 123.762 120.400 0.229 0.000 2.392 64 D HA 0.451 5.018 4.640 -0.120 0.000 0.228 64 D C -1.327 175.070 176.300 0.162 0.000 1.074 64 D CA -0.233 53.862 54.000 0.158 0.000 0.838 64 D CB 1.213 42.076 40.800 0.106 0.000 1.067 64 D HN 0.254 nan 8.370 nan 0.000 0.511 65 V N 4.036 124.022 119.914 0.120 0.000 2.417 65 V HA 0.368 4.416 4.120 -0.120 0.000 0.291 65 V C 0.098 176.103 176.094 -0.148 0.000 1.024 65 V CA -0.918 61.403 62.300 0.036 0.000 0.861 65 V CB 1.584 33.504 31.823 0.162 0.000 0.985 65 V HN 0.382 nan 8.190 nan 0.000 0.436 66 K N 5.281 125.442 120.400 -0.397 0.000 2.293 66 K HA 0.593 4.841 4.320 -0.120 0.000 0.267 66 K C -0.828 175.539 176.600 -0.389 0.000 1.010 66 K CA -0.258 55.724 56.287 -0.508 0.000 0.875 66 K CB 0.736 32.628 32.500 -1.013 0.000 1.106 66 K HN 0.617 nan 8.250 nan 0.000 0.450 67 L N 3.367 124.443 121.223 -0.246 0.000 2.439 67 L HA 0.329 4.597 4.340 -0.120 0.000 0.261 67 L C 1.409 178.206 176.870 -0.121 0.000 1.153 67 L CA -0.359 54.385 54.840 -0.160 0.000 0.808 67 L CB 1.138 43.112 42.059 -0.143 0.000 1.126 67 L HN 0.886 nan 8.230 nan 0.000 0.460 68 A N 0.982 123.763 122.820 -0.065 0.000 2.019 68 A HA -0.179 4.068 4.320 -0.120 0.000 0.219 68 A C 1.555 179.128 177.584 -0.019 0.000 1.164 68 A CA 1.590 53.608 52.037 -0.031 0.000 0.644 68 A CB -0.543 18.454 19.000 -0.004 0.000 0.805 68 A HN 0.927 nan 8.150 nan 0.000 0.449 69 D N -2.324 118.065 120.400 -0.018 0.000 2.349 69 D HA 0.265 4.833 4.640 -0.120 0.000 0.224 69 D C 1.164 177.453 176.300 -0.019 0.000 1.029 69 D CA 1.052 55.049 54.000 -0.006 0.000 0.879 69 D CB -0.379 40.430 40.800 0.016 0.000 0.906 69 D HN 0.727 nan 8.370 nan 0.000 0.528 70 G N 0.232 109.005 108.800 -0.046 0.000 2.213 70 G HA2 -0.249 3.639 3.960 -0.120 0.000 0.226 70 G HA3 -0.249 3.639 3.960 -0.120 0.000 0.226 70 G C 0.305 175.156 174.900 -0.082 0.000 0.992 70 G CA -0.032 45.037 45.100 -0.052 0.000 0.632 70 G HN 0.407 nan 8.290 nan 0.000 0.511 71 I N 1.559 122.068 120.570 -0.102 0.000 2.815 71 I HA 0.247 4.345 4.170 -0.120 0.000 0.291 71 I C 0.511 176.503 176.117 -0.208 0.000 1.209 71 I CA 0.799 62.003 61.300 -0.161 0.000 1.431 71 I CB 0.462 38.327 38.000 -0.225 0.000 1.351 71 I HN 0.198 nan 8.210 nan 0.000 0.585 72 E N 6.604 126.679 120.200 -0.209 0.000 2.234 72 E HA 0.605 4.883 4.350 -0.120 0.000 0.266 72 E C -1.298 175.154 176.600 -0.246 0.000 0.877 72 E CA -0.664 55.620 56.400 -0.193 0.000 0.758 72 E CB 2.340 31.969 29.700 -0.119 0.000 1.170 72 E HN 0.384 nan 8.360 nan 0.000 0.415 73 L N 1.985 123.060 121.223 -0.246 0.000 2.354 73 L HA 0.531 4.799 4.340 -0.120 0.000 0.269 73 L C -0.270 176.433 176.870 -0.278 0.000 1.005 73 L CA -0.807 53.820 54.840 -0.355 0.000 0.819 73 L CB 1.934 43.751 42.059 -0.404 0.000 1.311 73 L HN 0.441 nan 8.230 nan 0.000 0.423 74 E N 2.041 122.008 120.200 -0.387 0.000 2.234 74 E HA 0.601 4.878 4.350 -0.120 0.000 0.266 74 E C -1.653 174.728 176.600 -0.365 0.000 0.877 74 E CA -0.525 55.755 56.400 -0.201 0.000 0.758 74 E CB 2.553 32.212 29.700 -0.068 0.000 1.170 74 E HN 0.234 nan 8.360 nan 0.000 0.415 75 F N 1.632 121.677 119.950 0.159 0.000 2.577 75 F HA 0.281 4.734 4.527 -0.122 0.000 0.318 75 F C 0.730 176.649 175.800 0.199 0.000 1.065 75 F CA -1.129 56.978 58.000 0.179 0.000 0.929 75 F CB 1.176 40.280 39.000 0.173 0.000 1.237 75 F HN 0.415 nan 8.300 nan 0.000 0.468 76 N N -0.563 118.334 118.700 0.328 0.000 2.374 76 N HA 0.083 4.750 4.740 -0.120 0.000 0.284 76 N C 0.968 176.668 175.510 0.317 0.000 1.280 76 N CA 0.091 53.278 53.050 0.227 0.000 0.963 76 N CB -0.120 38.422 38.487 0.093 0.000 1.141 76 N HN 0.566 nan 8.380 nan 0.000 0.565 77 S N -1.366 114.463 115.700 0.216 0.000 2.447 77 S HA -0.082 4.316 4.470 -0.120 0.000 0.233 77 S C 0.973 175.703 174.600 0.217 0.000 1.006 77 S CA 0.746 59.101 58.200 0.258 0.000 0.957 77 S CB -0.421 62.859 63.200 0.132 0.000 0.773 77 S HN 0.631 nan 8.310 nan 0.000 0.507 78 K N 0.513 120.995 120.400 0.136 0.000 2.374 78 K HA 0.339 4.586 4.320 -0.120 0.000 0.196 78 K C 1.129 177.757 176.600 0.048 0.000 1.023 78 K CA 0.330 56.660 56.287 0.072 0.000 1.103 78 K CB 0.144 32.673 32.500 0.049 0.000 0.848 78 K HN 0.488 nan 8.250 nan 0.000 0.528 79 G N 2.021 110.867 108.800 0.078 0.000 2.143 79 G HA2 -0.283 3.605 3.960 -0.120 0.000 0.249 79 G HA3 -0.283 3.605 3.960 -0.120 0.000 0.249 79 G C -0.516 174.531 174.900 0.245 0.000 0.981 79 G CA -0.088 45.022 45.100 0.017 0.000 0.665 79 G HN 0.389 nan 8.290 nan 0.000 0.528 80 E N 0.821 121.170 120.200 0.248 0.000 2.259 80 E HA 0.340 4.618 4.350 -0.120 0.000 0.281 80 E C 1.133 177.894 176.600 0.268 0.000 1.027 80 E CA -0.760 55.777 56.400 0.228 0.000 0.838 80 E CB 0.585 30.302 29.700 0.027 0.000 1.066 80 E HN 0.479 nan 8.360 nan 0.000 0.401 81 W N 4.815 126.235 121.300 0.200 0.000 2.181 81 W HA 0.112 4.719 4.660 -0.089 0.000 0.335 81 W C -0.669 175.769 176.519 -0.136 0.000 1.310 81 W CA -0.440 56.818 57.345 -0.144 0.000 1.226 81 W CB 0.199 29.478 29.460 -0.301 0.000 1.155 81 W HN 0.566 nan 8.180 nan 0.000 0.565 82 L N 1.077 122.295 121.223 -0.009 0.000 2.547 82 L HA 0.257 4.525 4.340 -0.120 0.000 0.218 82 L C 0.254 177.195 176.870 0.119 0.000 1.048 82 L CA 0.636 55.434 54.840 -0.070 0.000 0.859 82 L CB 0.073 42.094 42.059 -0.064 0.000 1.128 82 L HN 0.377 nan 8.230 nan 0.000 0.483 83 E N 0.645 120.915 120.200 0.116 0.000 2.308 83 E HA 0.533 4.810 4.350 -0.120 0.000 0.275 83 E C -1.258 175.261 176.600 -0.134 0.000 0.890 83 E CA -0.331 56.098 56.400 0.048 0.000 0.754 83 E CB 3.119 32.800 29.700 -0.032 0.000 1.207 83 E HN 0.012 nan 8.360 nan 0.000 0.426 84 I N 2.100 122.547 120.570 -0.205 0.000 2.439 84 I HA 0.222 4.320 4.170 -0.120 0.000 0.283 84 I C -1.006 174.976 176.117 -0.224 0.000 1.023 84 I CA -0.588 60.482 61.300 -0.385 0.000 1.100 84 I CB 1.448 39.022 38.000 -0.711 0.000 1.238 84 I HN 0.373 nan 8.210 nan 0.000 0.445 85 D N 5.756 126.036 120.400 -0.200 0.000 2.464 85 D HA 0.289 4.857 4.640 -0.120 0.000 0.243 85 D C 0.145 176.381 176.300 -0.107 0.000 1.104 85 D CA -0.371 53.558 54.000 -0.118 0.000 0.883 85 D CB 1.258 42.003 40.800 -0.091 0.000 1.050 85 D HN 0.485 nan 8.370 nan 0.000 0.524 86 C N 4.578 123.845 119.300 -0.055 0.000 2.625 86 C HA 0.144 4.531 4.460 -0.120 0.000 0.285 86 C C 1.538 176.526 174.990 -0.003 0.000 1.279 86 C CA -0.460 58.552 59.018 -0.010 0.000 1.698 86 C CB -1.256 26.517 27.740 0.055 0.000 1.821 86 C HN 0.658 nan 8.230 nan 0.000 0.600 87 K N 0.915 121.305 120.400 -0.017 0.000 9.450 87 K HA -0.286 3.962 4.320 -0.120 0.000 0.442 87 K C 0.304 176.904 176.600 0.000 0.000 0.533 87 K CA 2.436 58.717 56.287 -0.010 0.000 1.573 87 K CB -1.524 30.969 32.500 -0.012 0.000 0.795 87 K HN 0.534 nan 8.250 nan 0.000 1.113 88 N N 1.555 120.258 118.700 0.005 0.000 2.205 88 N HA 0.098 4.766 4.740 -0.120 0.000 0.201 88 N C -0.231 175.287 175.510 0.013 0.000 1.128 88 N CA -0.072 52.982 53.050 0.007 0.000 0.867 88 N CB 0.697 39.187 38.487 0.004 0.000 0.996 88 N HN 0.220 nan 8.380 nan 0.000 0.503 89 K N 0.256 120.669 120.400 0.022 0.000 2.185 89 K HA 0.438 4.686 4.320 -0.120 0.000 0.240 89 K C -0.419 176.204 176.600 0.038 0.000 0.983 89 K CA -0.711 55.595 56.287 0.031 0.000 0.873 89 K CB 1.592 34.118 32.500 0.044 0.000 1.118 89 K HN -0.135 nan 8.250 nan 0.000 0.441 90 S N 1.368 117.092 115.700 0.040 0.000 2.531 90 S HA 0.078 4.476 4.470 -0.120 0.000 0.279 90 S C 0.139 174.774 174.600 0.058 0.000 1.305 90 S CA -0.908 57.319 58.200 0.044 0.000 1.058 90 S CB 0.489 63.711 63.200 0.038 0.000 0.899 90 S HN 0.405 nan 8.310 nan 0.000 0.493 91 V N 2.078 122.026 119.914 0.058 0.000 2.740 91 V HA 0.304 4.352 4.120 -0.120 0.000 0.303 91 V C -2.523 173.625 176.094 0.090 0.000 1.054 91 V CA -2.036 60.312 62.300 0.080 0.000 1.106 91 V CB -0.708 31.134 31.823 0.032 0.000 0.957 91 V HN 0.546 nan 8.190 nan 0.000 0.486 92 P HA 0.104 nan 4.420 nan 0.000 0.264 92 P C 0.994 178.285 177.300 -0.015 0.000 1.193 92 P CA 0.629 63.740 63.100 0.018 0.000 0.763 92 P CB 0.748 32.406 31.700 -0.071 0.000 0.810 93 S N 0.962 116.623 115.700 -0.065 0.000 2.442 93 S HA -0.172 4.226 4.470 -0.120 0.000 0.236 93 S C 1.888 176.417 174.600 -0.118 0.000 1.007 93 S CA 1.650 59.815 58.200 -0.059 0.000 0.965 93 S CB -1.250 61.922 63.200 -0.047 0.000 0.773 93 S HN 0.500 nan 8.310 nan 0.000 0.504 94 T N 0.354 114.751 114.554 -0.262 0.000 2.929 94 T HA 0.014 4.291 4.350 -0.120 0.000 0.271 94 T C 0.823 175.327 174.700 -0.327 0.000 1.085 94 T CA 1.074 62.964 62.100 -0.350 0.000 1.125 94 T CB -0.605 67.957 68.868 -0.510 0.000 0.874 94 T HN 0.494 nan 8.240 nan 0.000 0.494 95 F N 0.673 120.534 119.950 -0.148 0.000 2.664 95 F HA 0.430 4.882 4.527 -0.125 0.000 0.296 95 F C 0.868 176.681 175.800 0.023 0.000 1.125 95 F CA -0.340 57.590 58.000 -0.116 0.000 1.444 95 F CB -0.064 38.684 39.000 -0.420 0.000 1.114 95 F HN 0.139 nan 8.300 nan 0.000 0.576 96 I N 2.266 122.892 120.570 0.094 0.000 2.312 96 I HA 0.221 4.319 4.170 -0.120 0.000 0.291 96 I C -2.159 173.908 176.117 -0.082 0.000 1.031 96 I CA -2.094 59.202 61.300 -0.007 0.000 1.293 96 I CB 0.672 38.656 38.000 -0.027 0.000 1.403 96 I HN -0.284 nan 8.210 nan 0.000 0.484 97 P HA -0.059 nan 4.420 nan 0.000 0.267 97 P C 0.661 177.869 177.300 -0.154 0.000 1.200 97 P CA 0.017 63.001 63.100 -0.193 0.000 0.772 97 P CB 0.720 32.203 31.700 -0.363 0.000 0.855 98 Q N 2.744 122.493 119.800 -0.085 0.000 2.096 98 Q HA -0.249 4.019 4.340 -0.120 0.000 0.204 98 Q C 2.087 178.056 176.000 -0.052 0.000 0.982 98 Q CA 2.170 57.941 55.803 -0.054 0.000 0.850 98 Q CB -1.315 27.409 28.738 -0.024 0.000 0.901 98 Q HN 0.613 nan 8.270 nan 0.000 0.422 99 A N 0.014 122.797 122.820 -0.061 0.000 1.933 99 A HA -0.031 4.217 4.320 -0.120 0.000 0.218 99 A C 2.150 179.695 177.584 -0.066 0.000 1.175 99 A CA 1.598 53.619 52.037 -0.028 0.000 0.628 99 A CB -0.535 18.465 19.000 -0.001 0.000 0.814 99 A HN 0.654 nan 8.150 nan 0.000 0.444 100 I N -0.627 119.804 120.570 -0.232 0.000 2.333 100 I HA -0.161 3.937 4.170 -0.120 0.000 0.246 100 I C 2.580 178.603 176.117 -0.157 0.000 1.106 100 I CA 1.139 62.171 61.300 -0.446 0.000 1.411 100 I CB -0.317 37.192 38.000 -0.819 0.000 1.082 100 I HN 0.218 nan 8.210 nan 0.000 0.420 101 S N 0.811 116.450 115.700 -0.102 0.000 2.370 101 S HA -0.263 4.135 4.470 -0.120 0.000 0.226 101 S C 1.992 176.612 174.600 0.033 0.000 1.033 101 S CA 1.623 59.810 58.200 -0.021 0.000 1.011 101 S CB -0.286 62.896 63.200 -0.030 0.000 0.852 101 S HN 0.364 nan 8.310 nan 0.000 0.457 102 K N 0.127 120.551 120.400 0.038 0.000 2.026 102 K HA -0.138 4.110 4.320 -0.120 0.000 0.208 102 K C 1.131 177.796 176.600 0.108 0.000 1.048 102 K CA 0.884 57.208 56.287 0.060 0.000 0.929 102 K CB -0.243 32.294 32.500 0.062 0.000 0.713 102 K HN 0.389 nan 8.250 nan 0.000 0.439 106 A N 0.552 123.298 122.820 -0.124 0.000 2.016 106 A HA 0.133 4.381 4.320 -0.120 0.000 0.217 106 A C 1.331 178.725 177.584 -0.316 0.000 1.162 106 A CA 1.690 53.616 52.037 -0.186 0.000 0.662 106 A CB -0.352 18.548 19.000 -0.167 0.000 0.812 106 A HN 0.465 nan 8.150 nan 0.000 0.450 107 N N -3.107 115.323 118.700 -0.450 0.000 2.419 107 N HA 0.173 4.841 4.740 -0.120 0.000 0.216 107 N C -0.428 174.510 175.510 -0.954 0.000 1.118 107 N CA 0.228 52.799 53.050 -0.799 0.000 0.850 107 N CB 0.497 38.247 38.487 -1.229 0.000 1.292 107 N HN 0.410 nan 8.380 nan 0.000 0.467 108 Y N 0.548 120.692 120.300 -0.259 0.000 2.629 108 Y HA 0.306 4.784 4.550 -0.120 0.000 0.282 108 Y C -0.079 175.698 175.900 -0.205 0.000 0.994 108 Y CA -1.083 56.853 58.100 -0.274 0.000 1.126 108 Y CB -0.292 38.082 38.460 -0.142 0.000 1.187 108 Y HN 0.033 nan 8.280 nan 0.000 0.600 109 N N 1.236 119.865 118.700 -0.118 0.000 2.441 109 N HA 0.083 4.750 4.740 -0.120 0.000 0.251 109 N C 1.324 176.864 175.510 0.050 0.000 1.242 109 N CA 1.936 54.969 53.050 -0.029 0.000 0.898 109 N CB 0.966 39.420 38.487 -0.055 0.000 1.100 109 N HN 0.766 nan 8.380 nan 0.000 0.443 110 G N 1.489 110.352 108.800 0.105 0.000 2.212 110 G HA2 -0.253 3.635 3.960 -0.120 0.000 0.266 110 G HA3 -0.253 3.635 3.960 -0.120 0.000 0.266 110 G C -0.162 174.901 174.900 0.272 0.000 0.978 110 G CA 0.527 45.722 45.100 0.158 0.000 0.632 110 G HN 0.803 nan 8.290 nan 0.000 0.537 111 H N 0.538 119.647 119.070 0.065 0.000 2.481 111 H HA 0.627 5.111 4.556 -0.121 0.000 0.339 111 H C 0.505 175.873 175.328 0.067 0.000 1.131 111 H CA -0.275 55.818 56.048 0.075 0.000 1.301 111 H CB 0.937 30.768 29.762 0.114 0.000 1.476 111 H HN 0.220 nan 8.280 nan 0.000 0.529 112 K N 1.361 121.838 120.400 0.128 0.000 2.183 112 K HA 0.243 4.491 4.320 -0.120 0.000 0.274 112 K C -0.401 176.256 176.600 0.094 0.000 1.009 112 K CA -0.527 55.812 56.287 0.087 0.000 0.888 112 K CB 0.909 33.433 32.500 0.041 0.000 1.078 112 K HN 0.553 nan 8.250 nan 0.000 0.459 113 T N 2.344 116.952 114.554 0.090 0.000 2.737 113 T HA 0.059 4.337 4.350 -0.120 0.000 0.296 113 T C 1.222 175.955 174.700 0.055 0.000 0.922 113 T CA -0.449 61.699 62.100 0.079 0.000 1.079 113 T CB 0.630 69.548 68.868 0.084 0.000 0.892 113 T HN 0.495 nan 8.240 nan 0.000 0.514 114 V N 0.978 120.918 119.914 0.044 0.000 3.644 114 V HA 0.491 4.539 4.120 -0.120 0.000 0.267 114 V C 0.501 176.602 176.094 0.011 0.000 1.277 114 V CA 0.298 62.614 62.300 0.027 0.000 1.096 114 V CB -0.271 31.563 31.823 0.019 0.000 0.828 114 V HN 0.672 nan 8.190 nan 0.000 0.446 115 K N 0.285 120.695 120.400 0.017 0.000 2.543 115 K HA 0.629 4.876 4.320 -0.120 0.000 0.255 115 K C -2.080 174.539 176.600 0.032 0.000 0.934 115 K CA -0.738 55.549 56.287 0.001 0.000 0.810 115 K CB 3.043 35.543 32.500 0.001 0.000 1.315 115 K HN 0.290 nan 8.250 nan 0.000 0.433 116 I N 2.488 123.069 120.570 0.019 0.000 2.582 116 I HA 0.387 4.485 4.170 -0.120 0.000 0.292 116 I C -1.319 174.906 176.117 0.180 0.000 1.066 116 I CA -0.394 60.976 61.300 0.116 0.000 1.053 116 I CB 1.880 39.959 38.000 0.131 0.000 1.241 116 I HN 0.710 nan 8.210 nan 0.000 0.421 117 E N 6.605 126.938 120.200 0.221 0.000 2.256 117 E HA 0.536 4.813 4.350 -0.120 0.000 0.267 117 E C -1.386 175.301 176.600 0.145 0.000 0.892 117 E CA -0.984 55.524 56.400 0.180 0.000 0.775 117 E CB 2.608 32.352 29.700 0.073 0.000 1.207 117 E HN 0.540 nan 8.360 nan 0.000 0.420 118 R N 1.099 121.575 120.500 -0.041 0.000 2.673 118 R HA 0.571 4.839 4.340 -0.120 0.000 0.281 118 R C -0.965 175.133 176.300 -0.336 0.000 0.991 118 R CA -0.789 55.098 56.100 -0.355 0.000 0.896 118 R CB 1.149 31.061 30.300 -0.647 0.000 1.201 118 R HN 0.616 nan 8.270 nan 0.000 0.457 119 N N 0.259 118.743 118.700 -0.360 0.000 3.316 119 N HA 0.214 4.882 4.740 -0.120 0.000 0.300 119 N C 0.069 175.413 175.510 -0.275 0.000 1.567 119 N CA -1.210 51.684 53.050 -0.260 0.000 0.821 119 N CB 0.710 39.102 38.487 -0.158 0.000 1.748 119 N HN 0.695 nan 8.380 nan 0.000 0.603 120 R N -0.635 119.746 120.500 -0.198 0.000 2.241 120 R HA 0.076 4.344 4.340 -0.120 0.000 0.224 120 R C 0.332 176.529 176.300 -0.172 0.000 1.101 120 R CA 0.932 56.923 56.100 -0.183 0.000 0.995 120 R CB -0.317 29.901 30.300 -0.137 0.000 0.870 120 R HN 0.455 nan 8.270 nan 0.000 0.463 121 K N 0.404 120.710 120.400 -0.156 0.000 2.361 121 K HA 0.215 4.463 4.320 -0.120 0.000 0.194 121 K C 0.698 177.220 176.600 -0.130 0.000 1.032 121 K CA 0.635 56.851 56.287 -0.118 0.000 1.048 121 K CB 1.294 33.748 32.500 -0.077 0.000 0.842 121 K HN 0.433 nan 8.250 nan 0.000 0.526 122 G N 0.360 109.028 108.800 -0.221 0.000 2.292 122 G HA2 -0.021 3.866 3.960 -0.120 0.000 0.194 122 G HA3 -0.021 3.866 3.960 -0.120 0.000 0.194 122 G C -1.874 172.796 174.900 -0.385 0.000 1.329 122 G CA -0.940 44.025 45.100 -0.225 0.000 1.100 122 G HN 0.042 nan 8.290 nan 0.000 0.470 123 Y N 1.007 121.343 120.300 0.060 0.000 2.462 123 Y HA 0.685 5.176 4.550 -0.098 0.000 0.346 123 Y C -0.076 175.927 175.900 0.172 0.000 0.976 123 Y CA -0.706 57.462 58.100 0.112 0.000 1.044 123 Y CB 2.471 41.004 38.460 0.122 0.000 1.230 123 Y HN 0.464 nan 8.280 nan 0.000 0.455 124 E N 3.179 123.552 120.200 0.289 0.000 2.244 124 E HA 0.458 4.736 4.350 -0.120 0.000 0.260 124 E C -1.733 174.998 176.600 0.218 0.000 0.884 124 E CA -0.787 55.739 56.400 0.211 0.000 0.777 124 E CB 1.887 31.647 29.700 0.099 0.000 1.197 124 E HN 0.326 nan 8.360 nan 0.000 0.416 125 L N 2.448 123.820 121.223 0.247 0.000 2.296 125 L HA 0.361 4.629 4.340 -0.120 0.000 0.286 125 L C -0.004 176.938 176.870 0.120 0.000 1.023 125 L CA -0.207 54.748 54.840 0.191 0.000 0.812 125 L CB 1.660 43.861 42.059 0.237 0.000 1.223 125 L HN 0.427 nan 8.230 nan 0.000 0.421 126 T N 4.342 118.947 114.554 0.085 0.000 2.771 126 T HA 0.624 4.902 4.350 -0.120 0.000 0.281 126 T C 0.261 174.995 174.700 0.057 0.000 0.982 126 T CA -0.523 61.611 62.100 0.056 0.000 0.978 126 T CB 0.721 69.613 68.868 0.040 0.000 0.930 126 T HN 0.252 nan 8.240 nan 0.000 0.447 127 L N 2.661 123.919 121.223 0.059 0.000 2.454 127 L HA 0.358 4.625 4.340 -0.120 0.000 0.256 127 L C 2.285 179.180 176.870 0.041 0.000 1.136 127 L CA -0.908 53.977 54.840 0.075 0.000 0.804 127 L CB 0.525 42.665 42.059 0.135 0.000 1.181 127 L HN 0.686 nan 8.230 nan 0.000 0.469 128 E N 1.669 121.881 120.200 0.019 0.000 2.160 128 E HA -0.254 4.024 4.350 -0.120 0.000 0.195 128 E C 0.968 177.559 176.600 -0.015 0.000 0.991 128 E CA 1.831 58.224 56.400 -0.011 0.000 0.810 128 E CB -0.570 29.104 29.700 -0.043 0.000 0.742 128 E HN 0.824 nan 8.360 nan 0.000 0.466 129 N N 0.621 119.313 118.700 -0.014 0.000 2.461 129 N HA 0.022 4.690 4.740 -0.120 0.000 0.188 129 N C 1.350 176.875 175.510 0.025 0.000 1.134 129 N CA 1.096 54.146 53.050 0.001 0.000 0.878 129 N CB 0.161 38.651 38.487 0.006 0.000 0.972 129 N HN 0.359 nan 8.380 nan 0.000 0.456 130 G N -0.368 108.448 108.800 0.028 0.000 2.199 130 G HA2 -0.266 3.622 3.960 -0.120 0.000 0.254 130 G HA3 -0.266 3.622 3.960 -0.120 0.000 0.254 130 G C -0.254 174.666 174.900 0.033 0.000 0.982 130 G CA 0.184 45.300 45.100 0.027 0.000 0.632 130 G HN 0.394 nan 8.290 nan 0.000 0.529 131 L N 1.456 122.707 121.223 0.046 0.000 2.525 131 L HA 0.455 4.722 4.340 -0.120 0.000 0.278 131 L C 0.679 177.559 176.870 0.016 0.000 1.218 131 L CA 0.525 55.388 54.840 0.038 0.000 0.878 131 L CB 0.862 42.955 42.059 0.057 0.000 1.127 131 L HN 0.362 nan 8.230 nan 0.000 0.492 132 E N 3.343 123.546 120.200 0.004 0.000 2.158 132 E HA 0.450 4.728 4.350 -0.120 0.000 0.271 132 E C -1.590 174.992 176.600 -0.030 0.000 0.911 132 E CA -0.720 55.681 56.400 0.002 0.000 0.767 132 E CB 1.277 30.980 29.700 0.006 0.000 1.120 132 E HN 0.396 nan 8.360 nan 0.000 0.405 133 V N 4.599 124.501 119.914 -0.019 0.000 2.347 133 V HA 0.260 4.308 4.120 -0.120 0.000 0.280 133 V C -0.552 175.484 176.094 -0.096 0.000 1.021 133 V CA -0.881 61.377 62.300 -0.069 0.000 0.847 133 V CB 1.399 33.200 31.823 -0.037 0.000 0.990 133 V HN 0.662 nan 8.190 nan 0.000 0.444 134 D N 4.375 124.563 120.400 -0.353 0.000 2.193 134 D HA 0.650 5.218 4.640 -0.120 0.000 0.244 134 D C -0.685 175.203 176.300 -0.687 0.000 1.064 134 D CA 0.105 53.910 54.000 -0.325 0.000 0.845 134 D CB 1.748 42.396 40.800 -0.254 0.000 1.148 134 D HN 0.290 nan 8.370 nan 0.000 0.464 135 F N 0.598 120.517 119.950 -0.052 0.000 2.577 135 F HA 0.220 4.669 4.527 -0.129 0.000 0.318 135 F C 0.685 176.505 175.800 0.033 0.000 1.065 135 F CA -1.164 56.822 58.000 -0.024 0.000 0.929 135 F CB 1.264 40.294 39.000 0.050 0.000 1.237 135 F HN 0.129 nan 8.300 nan 0.000 0.468 136 D N -0.212 120.320 120.400 0.220 0.000 2.414 136 D HA 0.077 4.645 4.640 -0.120 0.000 0.259 136 D C 0.639 177.039 176.300 0.167 0.000 1.269 136 D CA -0.266 53.827 54.000 0.155 0.000 1.028 136 D CB 0.363 41.269 40.800 0.178 0.000 1.093 136 D HN 0.617 nan 8.370 nan 0.000 0.545 137 Q N -1.456 118.299 119.800 -0.076 0.000 2.364 137 Q HA -0.054 4.214 4.340 -0.120 0.000 0.209 137 Q C 0.963 176.752 176.000 -0.352 0.000 0.977 137 Q CA 0.925 56.544 55.803 -0.307 0.000 0.885 137 Q CB -0.213 28.135 28.738 -0.650 0.000 0.941 137 Q HN 0.499 nan 8.270 nan 0.000 0.464 138 F N -1.455 118.588 119.950 0.155 0.000 2.727 138 F HA 0.277 4.768 4.527 -0.061 0.000 0.302 138 F C 1.435 177.286 175.800 0.085 0.000 1.097 138 F CA 0.479 58.543 58.000 0.106 0.000 1.330 138 F CB 0.663 39.707 39.000 0.073 0.000 1.084 138 F HN 0.043 nan 8.300 nan 0.000 0.578 139 G N 0.419 109.346 108.800 0.213 0.000 2.136 139 G HA2 -0.188 3.700 3.960 -0.120 0.000 0.242 139 G HA3 -0.188 3.700 3.960 -0.120 0.000 0.242 139 G C 0.629 175.678 174.900 0.249 0.000 0.989 139 G CA -0.228 44.930 45.100 0.097 0.000 0.682 139 G HN 0.731 nan 8.290 nan 0.000 0.522 140 G N -0.087 108.896 108.800 0.304 0.000 2.380 140 G HA2 0.540 4.427 3.960 -0.120 0.000 0.262 140 G HA3 0.540 4.427 3.960 -0.120 0.000 0.262 140 G C 0.048 175.091 174.900 0.238 0.000 1.243 140 G CA -0.284 44.973 45.100 0.261 0.000 0.865 140 G HN 0.852 nan 8.290 nan 0.000 0.513 141 F N 2.748 122.654 119.950 -0.073 0.000 2.572 141 F HA 0.215 4.672 4.527 -0.116 0.000 0.370 141 F C 0.827 176.464 175.800 -0.271 0.000 1.103 141 F CA -0.094 57.606 58.000 -0.500 0.000 1.286 141 F CB 0.639 39.206 39.000 -0.722 0.000 1.105 141 F HN 0.281 nan 8.300 nan 0.000 0.583 142 L N 4.003 124.510 121.223 -1.193 0.000 2.541 142 L HA 0.277 4.544 4.340 -0.120 0.000 0.187 142 L C -0.239 175.945 176.870 -1.143 0.000 1.098 142 L CA 0.069 54.402 54.840 -0.845 0.000 0.846 142 L CB -0.103 41.670 42.059 -0.476 0.000 1.151 142 L HN 0.671 nan 8.230 nan 0.000 0.492 143 K N -0.825 118.744 120.400 -1.386 0.000 2.685 143 K HA 0.399 4.646 4.320 -0.120 0.000 0.290 143 K C -1.529 174.855 176.600 -0.359 0.000 1.018 143 K CA -0.805 55.060 56.287 -0.703 0.000 0.860 143 K CB 1.130 33.452 32.500 -0.297 0.000 1.498 143 K HN -0.140 nan 8.250 nan 0.000 0.390 144 L N 1.470 122.705 121.223 0.020 0.000 2.350 144 L HA 0.492 4.760 4.340 -0.120 0.000 0.275 144 L C 0.080 176.945 176.870 -0.010 0.000 1.099 144 L CA -0.265 54.606 54.840 0.052 0.000 0.808 144 L CB 1.538 43.684 42.059 0.146 0.000 1.149 144 L HN 0.877 nan 8.230 nan 0.000 0.442 145 S N 0.527 116.214 115.700 -0.020 0.000 2.998 145 S HA 0.658 5.056 4.470 -0.120 0.000 0.321 145 S C -1.928 172.671 174.600 -0.002 0.000 1.171 145 S CA -0.489 57.700 58.200 -0.018 0.000 0.882 145 S CB 1.732 64.907 63.200 -0.041 0.000 1.301 145 S HN 0.830 nan 8.310 nan 0.000 0.629 146 D N 0.000 120.398 120.400 -0.003 0.000 6.856 146 D HA 0.000 4.568 4.640 -0.120 0.000 0.175 146 D CA 0.000 54.003 54.000 0.005 0.000 0.868 146 D CB 0.000 40.806 40.800 0.010 0.000 0.688 146 D HN 0.000 nan 8.370 nan 0.000 0.683