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 1m5q_1_P DATA FIRST_RESID 12 DATA SEQUENCE FVAELNNLLG REVQVVLSNG EVYKGVLHAV DNQLNIVLAN ASNKAGEKFN DATA SEQUENCE RVFIXYRYIV HIDSTERRID XREFAKQAEK IFPGXVKYIE ETNVVLIGDK DATA SEQUENCE VRVSEIGVEG VGPVAERAKR LFEEFLK 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 12 F HA 0.000 nan 4.527 nan 0.000 0.279 12 F C 0.000 175.800 175.800 0.001 0.000 0.967 12 F CA 0.000 58.001 58.000 0.002 0.000 1.383 12 F CB 0.000 39.007 39.000 0.011 0.000 1.145 13 V N 0.757 120.728 119.914 0.095 0.000 2.392 13 V HA -0.271 3.855 4.120 0.009 0.000 0.249 13 V C 2.614 178.765 176.094 0.094 0.000 1.059 13 V CA 2.593 64.946 62.300 0.088 0.000 1.051 13 V CB -0.682 31.145 31.823 0.007 0.000 0.658 13 V HN 0.666 nan 8.190 nan 0.000 0.455 14 A N 0.744 123.612 122.820 0.080 0.000 1.873 14 A HA -0.176 4.149 4.320 0.009 0.000 0.215 14 A C 2.218 179.842 177.584 0.066 0.000 1.186 14 A CA 1.620 53.691 52.037 0.057 0.000 0.616 14 A CB -0.347 18.675 19.000 0.037 0.000 0.823 14 A HN 0.661 nan 8.150 nan 0.000 0.442 15 E N 0.488 120.746 120.200 0.097 0.000 2.216 15 E HA -0.075 4.281 4.350 0.009 0.000 0.192 15 E C 1.972 178.605 176.600 0.054 0.000 0.988 15 E CA 0.717 57.158 56.400 0.069 0.000 0.834 15 E CB -0.633 29.104 29.700 0.061 0.000 0.772 15 E HN 0.624 nan 8.360 nan 0.000 0.479 16 L N 0.969 122.245 121.223 0.089 0.000 2.056 16 L HA -0.152 4.194 4.340 0.009 0.000 0.207 16 L C 2.089 178.991 176.870 0.054 0.000 1.078 16 L CA 1.276 56.157 54.840 0.068 0.000 0.749 16 L CB -0.544 41.589 42.059 0.122 0.000 0.901 16 L HN 0.102 nan 8.230 nan 0.000 0.433 17 N N 0.193 118.928 118.700 0.058 0.000 2.137 17 N HA -0.254 4.492 4.740 0.009 0.000 0.190 17 N C 1.611 177.142 175.510 0.035 0.000 1.017 17 N CA 1.267 54.341 53.050 0.041 0.000 0.859 17 N CB -0.289 38.220 38.487 0.037 0.000 1.002 17 N HN 0.302 nan 8.380 nan 0.000 0.428 18 N N 0.404 119.125 118.700 0.036 0.000 2.443 18 N HA -0.112 4.634 4.740 0.009 0.000 0.184 18 N C 0.681 176.210 175.510 0.031 0.000 1.037 18 N CA 0.625 53.696 53.050 0.035 0.000 0.896 18 N CB 0.059 38.568 38.487 0.035 0.000 0.959 18 N HN 0.302 nan 8.380 nan 0.000 0.442 19 L N 1.012 122.251 121.223 0.026 0.000 2.628 19 L HA 0.263 4.609 4.340 0.009 0.000 0.229 19 L C 0.326 177.211 176.870 0.025 0.000 1.137 19 L CA -0.285 54.568 54.840 0.021 0.000 0.909 19 L CB 0.141 42.207 42.059 0.011 0.000 1.137 19 L HN 0.083 nan 8.230 nan 0.000 0.470 20 L N 0.504 121.742 121.223 0.026 0.000 2.514 20 L HA 0.070 4.416 4.340 0.009 0.000 0.280 20 L C 1.504 178.392 176.870 0.029 0.000 1.223 20 L CA 1.042 55.895 54.840 0.023 0.000 0.864 20 L CB 0.232 42.295 42.059 0.007 0.000 1.118 20 L HN 0.395 nan 8.230 nan 0.000 0.494 21 G N 1.566 110.390 108.800 0.040 0.000 2.225 21 G HA2 -0.218 3.748 3.960 0.009 0.000 0.254 21 G HA3 -0.218 3.748 3.960 0.009 0.000 0.254 21 G C 0.331 175.254 174.900 0.038 0.000 0.988 21 G CA -0.321 44.806 45.100 0.045 0.000 0.625 21 G HN 0.467 nan 8.290 nan 0.000 0.527 22 R N 0.890 121.410 120.500 0.032 0.000 2.643 22 R HA 0.603 4.949 4.340 0.009 0.000 0.272 22 R C 0.129 176.444 176.300 0.025 0.000 0.995 22 R CA -0.900 55.215 56.100 0.025 0.000 1.032 22 R CB 0.809 31.120 30.300 0.018 0.000 1.126 22 R HN 0.522 nan 8.270 nan 0.000 0.505 23 E N 1.197 121.409 120.200 0.020 0.000 2.338 23 E HA 0.316 4.672 4.350 0.009 0.000 0.272 23 E C -0.560 176.050 176.600 0.016 0.000 1.029 23 E CA -0.561 55.851 56.400 0.020 0.000 0.872 23 E CB 0.849 30.559 29.700 0.017 0.000 1.015 23 E HN 0.399 nan 8.360 nan 0.000 0.417 24 V N 0.751 120.677 119.914 0.021 0.000 3.181 24 V HA 0.486 4.612 4.120 0.009 0.000 0.308 24 V C -1.126 174.981 176.094 0.023 0.000 1.214 24 V CA -1.109 61.200 62.300 0.015 0.000 1.053 24 V CB 1.684 33.514 31.823 0.011 0.000 1.069 24 V HN 0.796 nan 8.190 nan 0.000 0.441 25 Q N 0.722 120.531 119.800 0.014 0.000 2.316 25 Q HA 0.758 5.104 4.340 0.009 0.000 0.264 25 Q C -1.855 174.142 176.000 -0.005 0.000 0.987 25 Q CA -0.676 55.134 55.803 0.012 0.000 0.852 25 Q CB 2.223 30.962 28.738 0.003 0.000 1.287 25 Q HN 0.814 nan 8.270 nan 0.000 0.448 26 V N 4.387 124.309 119.914 0.013 0.000 2.378 26 V HA 0.354 4.480 4.120 0.009 0.000 0.288 26 V C -0.505 175.565 176.094 -0.040 0.000 1.016 26 V CA -0.773 61.523 62.300 -0.007 0.000 0.840 26 V CB 1.655 33.512 31.823 0.056 0.000 0.994 26 V HN 0.610 nan 8.190 nan 0.000 0.431 27 V N 6.774 126.566 119.914 -0.203 0.000 2.364 27 V HA 0.429 4.554 4.120 0.009 0.000 0.272 27 V C 0.128 176.174 176.094 -0.080 0.000 1.036 27 V CA -0.320 61.852 62.300 -0.214 0.000 0.880 27 V CB 1.311 32.812 31.823 -0.537 0.000 0.991 27 V HN 0.625 nan 8.190 nan 0.000 0.460 28 L N 3.134 124.374 121.223 0.028 0.000 2.399 28 L HA 0.399 4.745 4.340 0.009 0.000 0.265 28 L C 1.656 178.587 176.870 0.101 0.000 1.089 28 L CA -0.152 54.743 54.840 0.093 0.000 0.802 28 L CB 1.281 43.415 42.059 0.126 0.000 1.180 28 L HN 0.635 nan 8.230 nan 0.000 0.454 29 S N 0.951 116.747 115.700 0.160 0.000 2.419 29 S HA -0.120 4.356 4.470 0.009 0.000 0.233 29 S C 1.341 176.024 174.600 0.138 0.000 1.016 29 S CA 1.460 59.762 58.200 0.170 0.000 0.974 29 S CB -0.283 63.080 63.200 0.271 0.000 0.786 29 S HN 0.851 nan 8.310 nan 0.000 0.492 30 N N 0.325 119.091 118.700 0.109 0.000 2.362 30 N HA 0.194 4.940 4.740 0.009 0.000 0.204 30 N C 1.040 176.576 175.510 0.043 0.000 1.166 30 N CA 0.862 53.943 53.050 0.053 0.000 0.831 30 N CB -0.490 37.991 38.487 -0.010 0.000 1.008 30 N HN 0.401 nan 8.380 nan 0.000 0.472 31 G N -0.500 108.331 108.800 0.052 0.000 2.205 31 G HA2 -0.310 3.656 3.960 0.009 0.000 0.261 31 G HA3 -0.310 3.656 3.960 0.009 0.000 0.261 31 G C -0.227 174.685 174.900 0.019 0.000 0.980 31 G CA 0.288 45.408 45.100 0.034 0.000 0.632 31 G HN 0.526 nan 8.290 nan 0.000 0.533 32 E N -0.501 119.720 120.200 0.036 0.000 2.349 32 E HA 0.531 4.887 4.350 0.009 0.000 0.265 32 E C -0.314 176.284 176.600 -0.004 0.000 1.064 32 E CA -0.356 56.049 56.400 0.009 0.000 0.886 32 E CB 1.930 31.695 29.700 0.107 0.000 1.036 32 E HN 0.133 nan 8.360 nan 0.000 0.413 33 V N 2.984 122.820 119.914 -0.130 0.000 2.525 33 V HA 0.254 4.379 4.120 0.009 0.000 0.299 33 V C -1.386 174.549 176.094 -0.266 0.000 1.034 33 V CA -0.750 61.486 62.300 -0.108 0.000 0.863 33 V CB 0.709 32.478 31.823 -0.091 0.000 0.999 33 V HN 0.557 nan 8.190 nan 0.000 0.423 34 Y N 3.159 123.449 120.300 -0.018 0.000 2.364 34 Y HA 0.603 5.156 4.550 0.006 0.000 0.340 34 Y C 0.178 176.076 175.900 -0.005 0.000 0.975 34 Y CA -0.560 57.539 58.100 -0.001 0.000 1.089 34 Y CB 2.078 40.531 38.460 -0.011 0.000 1.192 34 Y HN 0.499 nan 8.280 nan 0.000 0.454 35 K N 2.132 122.598 120.400 0.110 0.000 2.292 35 K HA 0.824 5.149 4.320 0.009 0.000 0.257 35 K C -0.558 176.096 176.600 0.089 0.000 0.940 35 K CA -0.447 55.882 56.287 0.070 0.000 0.811 35 K CB 1.362 33.877 32.500 0.025 0.000 1.120 35 K HN 0.897 nan 8.250 nan 0.000 0.428 36 G N 0.959 109.799 108.800 0.067 0.000 2.441 36 G HA2 0.221 4.187 3.960 0.009 0.000 0.294 36 G HA3 0.221 4.187 3.960 0.009 0.000 0.294 36 G C -1.637 173.287 174.900 0.040 0.000 1.393 36 G CA -0.800 44.333 45.100 0.056 0.000 0.796 36 G HN 0.393 nan 8.290 nan 0.000 0.494 37 V N 1.342 121.276 119.914 0.034 0.000 2.508 37 V HA 0.224 4.349 4.120 0.009 0.000 0.281 37 V C 1.006 177.134 176.094 0.057 0.000 1.041 37 V CA -0.399 61.925 62.300 0.042 0.000 1.016 37 V CB 1.232 33.082 31.823 0.045 0.000 0.984 37 V HN 0.590 nan 8.190 nan 0.000 0.478 38 L N 5.038 126.295 121.223 0.056 0.000 2.530 38 L HA 0.076 4.422 4.340 0.009 0.000 0.273 38 L C 1.159 178.088 176.870 0.097 0.000 1.141 38 L CA 0.162 55.039 54.840 0.063 0.000 0.905 38 L CB 0.186 42.271 42.059 0.044 0.000 1.202 38 L HN 0.868 nan 8.230 nan 0.000 0.473 39 H N 3.790 122.852 119.070 -0.013 0.000 2.557 39 H HA 0.432 4.993 4.556 0.009 0.000 0.281 39 H C -0.099 175.234 175.328 0.007 0.000 0.990 39 H CA 0.716 56.758 56.048 -0.011 0.000 1.278 39 H CB 0.690 30.427 29.762 -0.042 0.000 1.451 39 H HN 0.616 nan 8.280 nan 0.000 0.516 40 A N 0.189 123.009 122.820 -0.001 0.000 2.589 40 A HA 0.579 4.904 4.320 0.009 0.000 0.296 40 A C -1.676 175.929 177.584 0.035 0.000 1.062 40 A CA -0.097 51.918 52.037 -0.036 0.000 0.686 40 A CB 1.204 20.195 19.000 -0.015 0.000 1.282 40 A HN 0.451 nan 8.150 nan 0.000 0.404 41 V N -0.036 119.897 119.914 0.032 0.000 2.733 41 V HA 0.786 4.912 4.120 0.009 0.000 0.306 41 V C -1.020 175.099 176.094 0.043 0.000 1.084 41 V CA -0.736 61.597 62.300 0.055 0.000 0.905 41 V CB 1.425 33.287 31.823 0.066 0.000 1.010 41 V HN 1.077 nan 8.190 nan 0.000 0.424 42 D N 2.445 122.872 120.400 0.045 0.000 2.569 42 D HA 0.422 5.068 4.640 0.009 0.000 0.266 42 D C 0.648 176.943 176.300 -0.009 0.000 1.164 42 D CA -0.864 53.149 54.000 0.021 0.000 1.071 42 D CB 0.502 41.319 40.800 0.027 0.000 1.183 42 D HN 0.236 nan 8.370 nan 0.000 0.613 43 N N -0.756 117.925 118.700 -0.032 0.000 2.289 43 N HA -0.124 4.622 4.740 0.009 0.000 0.184 43 N C 1.160 176.589 175.510 -0.134 0.000 1.016 43 N CA 0.907 53.916 53.050 -0.068 0.000 0.872 43 N CB -0.176 38.273 38.487 -0.062 0.000 0.973 43 N HN 0.502 nan 8.380 nan 0.000 0.433 44 Q N -0.121 119.581 119.800 -0.164 0.000 2.403 44 Q HA 0.147 4.492 4.340 0.009 0.000 0.203 44 Q C -0.239 175.537 176.000 -0.373 0.000 0.932 44 Q CA -0.142 55.440 55.803 -0.367 0.000 0.945 44 Q CB 0.487 28.989 28.738 -0.393 0.000 1.045 44 Q HN 0.026 nan 8.270 nan 0.000 0.511 45 L N 0.619 121.766 121.223 -0.127 0.000 4.192 45 L HA -0.190 4.156 4.340 0.009 0.000 0.403 45 L C -0.853 176.098 176.870 0.135 0.000 1.163 45 L CA 0.535 55.374 54.840 -0.001 0.000 0.937 45 L CB -2.256 39.778 42.059 -0.042 0.000 2.134 45 L HN 0.322 nan 8.230 nan 0.000 0.754 46 N N 0.491 119.284 118.700 0.155 0.000 2.518 46 N HA 0.511 5.257 4.740 0.009 0.000 0.266 46 N C 0.343 175.942 175.510 0.148 0.000 1.196 46 N CA 0.063 53.241 53.050 0.213 0.000 0.947 46 N CB 1.204 39.814 38.487 0.206 0.000 1.098 46 N HN 0.329 nan 8.380 nan 0.000 0.450 47 I N 1.234 121.885 120.570 0.135 0.000 2.545 47 I HA 0.306 4.481 4.170 0.009 0.000 0.292 47 I C -0.586 175.566 176.117 0.060 0.000 1.040 47 I CA -0.969 60.388 61.300 0.096 0.000 1.068 47 I CB 2.177 40.229 38.000 0.086 0.000 1.251 47 I HN -0.021 nan 8.210 nan 0.000 0.424 48 V N 6.694 126.635 119.914 0.044 0.000 2.448 48 V HA 0.468 4.594 4.120 0.009 0.000 0.295 48 V C -0.143 175.923 176.094 -0.046 0.000 1.025 48 V CA -0.538 61.729 62.300 -0.055 0.000 0.859 48 V CB 1.823 33.671 31.823 0.042 0.000 0.988 48 V HN 0.463 nan 8.190 nan 0.000 0.431 49 L N 3.868 125.002 121.223 -0.149 0.000 2.325 49 L HA 0.885 5.231 4.340 0.009 0.000 0.278 49 L C 0.308 177.089 176.870 -0.149 0.000 1.023 49 L CA -0.521 54.271 54.840 -0.080 0.000 0.811 49 L CB 1.897 43.923 42.059 -0.054 0.000 1.249 49 L HN 0.740 nan 8.230 nan 0.000 0.431 50 A N 1.728 124.494 122.820 -0.090 0.000 2.340 50 A HA 0.536 4.861 4.320 0.009 0.000 0.331 50 A C -0.114 177.440 177.584 -0.050 0.000 1.140 50 A CA -0.599 51.349 52.037 -0.147 0.000 0.801 50 A CB 0.690 19.578 19.000 -0.187 0.000 1.234 50 A HN 0.843 nan 8.150 nan 0.000 0.469 51 N N -0.909 117.769 118.700 -0.037 0.000 2.688 51 N HA -0.172 4.574 4.740 0.009 0.000 0.258 51 N C -0.072 175.463 175.510 0.042 0.000 1.016 51 N CA 1.187 54.240 53.050 0.006 0.000 0.747 51 N CB -1.289 37.195 38.487 -0.004 0.000 0.895 51 N HN 1.176 nan 8.380 nan 0.000 0.543 52 A N -0.126 122.752 122.820 0.096 0.000 2.299 52 A HA 0.859 5.185 4.320 0.009 0.000 0.332 52 A C 0.511 178.246 177.584 0.251 0.000 1.131 52 A CA 0.153 52.290 52.037 0.167 0.000 0.844 52 A CB 1.425 20.538 19.000 0.188 0.000 1.251 52 A HN 0.663 nan 8.150 nan 0.000 0.486 53 S N 0.016 115.855 115.700 0.231 0.000 2.579 53 S HA 0.594 5.070 4.470 0.009 0.000 0.272 53 S C -0.760 173.838 174.600 -0.003 0.000 1.141 53 S CA -0.656 57.645 58.200 0.168 0.000 0.843 53 S CB 1.126 64.350 63.200 0.039 0.000 1.122 53 S HN 1.061 nan 8.310 nan 0.000 0.468 54 N N 0.272 118.878 118.700 -0.157 0.000 2.563 54 N HA 0.417 5.163 4.740 0.009 0.000 0.288 54 N C -0.085 175.291 175.510 -0.224 0.000 1.246 54 N CA -1.016 51.746 53.050 -0.480 0.000 0.946 54 N CB 0.666 38.713 38.487 -0.734 0.000 1.213 54 N HN 0.369 nan 8.380 nan 0.000 0.578 55 K N -0.476 119.795 120.400 -0.215 0.000 2.574 55 K HA 0.015 4.341 4.320 0.009 0.000 0.193 55 K C 1.047 177.599 176.600 -0.081 0.000 1.035 55 K CA 0.357 56.573 56.287 -0.118 0.000 0.982 55 K CB -0.497 31.944 32.500 -0.099 0.000 0.795 55 K HN 0.655 nan 8.250 nan 0.000 0.491 56 A N -0.166 122.606 122.820 -0.081 0.000 2.308 56 A HA 0.356 4.681 4.320 0.009 0.000 0.217 56 A C 1.423 178.983 177.584 -0.040 0.000 1.216 56 A CA 0.744 52.754 52.037 -0.045 0.000 0.864 56 A CB -0.057 18.929 19.000 -0.022 0.000 0.902 56 A HN 0.319 nan 8.150 nan 0.000 0.499 57 G N -0.446 108.323 108.800 -0.051 0.000 2.205 57 G HA2 -0.269 3.696 3.960 0.009 0.000 0.261 57 G HA3 -0.269 3.696 3.960 0.009 0.000 0.261 57 G C 0.025 174.885 174.900 -0.068 0.000 0.980 57 G CA 0.361 45.431 45.100 -0.051 0.000 0.632 57 G HN 0.610 nan 8.290 nan 0.000 0.533 58 E N 0.732 120.900 120.200 -0.053 0.000 2.414 58 E HA 0.404 4.760 4.350 0.009 0.000 0.263 58 E C 0.320 176.785 176.600 -0.226 0.000 1.000 58 E CA 0.275 56.596 56.400 -0.133 0.000 0.914 58 E CB 0.639 30.360 29.700 0.034 0.000 0.948 58 E HN 0.085 nan 8.360 nan 0.000 0.444 59 K N 2.932 123.028 120.400 -0.507 0.000 2.375 59 K HA 0.484 4.810 4.320 0.009 0.000 0.249 59 K C -1.639 174.502 176.600 -0.764 0.000 0.942 59 K CA -0.767 55.292 56.287 -0.380 0.000 0.806 59 K CB 0.899 33.286 32.500 -0.187 0.000 1.227 59 K HN 0.332 nan 8.250 nan 0.000 0.430 60 F N 1.456 121.426 119.950 0.033 0.000 2.591 60 F HA 0.333 4.867 4.527 0.012 0.000 0.309 60 F C 1.503 177.284 175.800 -0.033 0.000 1.098 60 F CA -0.837 57.166 58.000 0.005 0.000 0.937 60 F CB 1.593 40.595 39.000 0.004 0.000 1.250 60 F HN 0.577 nan 8.300 nan 0.000 0.447 61 N N 0.966 119.745 118.700 0.132 0.000 2.120 61 N HA -0.068 4.678 4.740 0.009 0.000 0.188 61 N C -0.097 175.389 175.510 -0.041 0.000 1.024 61 N CA 1.127 54.195 53.050 0.031 0.000 0.852 61 N CB 0.264 38.767 38.487 0.025 0.000 1.003 61 N HN 0.397 nan 8.380 nan 0.000 0.424 62 R N 0.394 120.866 120.500 -0.046 0.000 2.604 62 R HA 0.404 4.750 4.340 0.009 0.000 0.281 62 R C -1.401 174.685 176.300 -0.357 0.000 1.020 62 R CA -0.625 55.289 56.100 -0.311 0.000 0.899 62 R CB 2.264 32.279 30.300 -0.474 0.000 1.205 62 R HN -0.164 nan 8.270 nan 0.000 0.450 63 V N 4.006 123.608 119.914 -0.519 0.000 2.376 63 V HA 0.444 4.569 4.120 0.009 0.000 0.287 63 V C -0.809 174.962 176.094 -0.538 0.000 1.015 63 V CA -0.711 61.292 62.300 -0.496 0.000 0.834 63 V CB 1.204 32.714 31.823 -0.523 0.000 1.001 63 V HN 0.505 nan 8.190 nan 0.000 0.428 64 F N 5.536 125.383 119.950 -0.171 0.000 2.371 64 F HA 0.591 5.123 4.527 0.007 0.000 0.363 64 F C 0.465 176.197 175.800 -0.114 0.000 1.122 64 F CA -0.233 57.710 58.000 -0.094 0.000 1.129 64 F CB 0.651 39.613 39.000 -0.062 0.000 1.173 64 F HN 0.273 nan 8.300 nan 0.000 0.489 68 R N 0.167 120.256 120.500 -0.684 0.000 2.193 68 R HA 0.005 4.351 4.340 0.009 0.000 0.229 68 R C 0.507 176.490 176.300 -0.527 0.000 1.110 68 R CA 2.112 57.866 56.100 -0.576 0.000 0.988 68 R CB -0.289 29.558 30.300 -0.754 0.000 0.871 68 R HN 0.510 nan 8.270 nan 0.000 0.458 69 Y N -0.312 119.943 120.300 -0.075 0.000 2.457 69 Y HA 0.226 4.783 4.550 0.011 0.000 0.263 69 Y C 0.522 176.434 175.900 0.020 0.000 1.164 69 Y CA -0.354 57.733 58.100 -0.022 0.000 1.274 69 Y CB 0.511 38.949 38.460 -0.035 0.000 1.097 69 Y HN -0.114 nan 8.280 nan 0.000 0.523 70 I N 0.255 120.904 120.570 0.131 0.000 2.416 70 I HA 0.009 4.185 4.170 0.009 0.000 0.288 70 I C 0.668 176.862 176.117 0.129 0.000 1.051 70 I CA -0.051 61.328 61.300 0.132 0.000 1.375 70 I CB 1.269 39.363 38.000 0.157 0.000 1.407 70 I HN -0.033 nan 8.210 nan 0.000 0.516 71 V N 5.464 125.444 119.914 0.111 0.000 2.436 71 V HA 0.035 4.161 4.120 0.009 0.000 0.240 71 V C 0.373 176.622 176.094 0.260 0.000 1.040 71 V CA 0.894 63.292 62.300 0.165 0.000 1.052 71 V CB -0.404 31.527 31.823 0.181 0.000 0.707 71 V HN 0.844 nan 8.190 nan 0.000 0.469 72 H N -1.831 117.298 119.070 0.098 0.000 3.014 72 H HA 0.601 5.160 4.556 0.005 0.000 0.337 72 H C -1.777 173.578 175.328 0.044 0.000 1.320 72 H CA -1.145 54.948 56.048 0.075 0.000 1.128 72 H CB 1.901 31.687 29.762 0.039 0.000 1.862 72 H HN 0.132 nan 8.280 nan 0.000 0.536 73 I N 1.986 122.602 120.570 0.077 0.000 2.498 73 I HA 0.228 4.403 4.170 0.009 0.000 0.290 73 I C -0.999 175.121 176.117 0.005 0.000 1.032 73 I CA -0.431 60.864 61.300 -0.008 0.000 1.073 73 I CB 1.892 39.873 38.000 -0.032 0.000 1.251 73 I HN 0.433 nan 8.210 nan 0.000 0.426 74 D N 4.162 124.574 120.400 0.021 0.000 2.481 74 D HA 0.482 5.128 4.640 0.009 0.000 0.244 74 D C -0.865 175.433 176.300 -0.003 0.000 1.057 74 D CA -0.453 53.564 54.000 0.029 0.000 0.848 74 D CB 2.342 43.191 40.800 0.081 0.000 1.388 74 D HN 0.323 nan 8.370 nan 0.000 0.475 75 S N -0.506 115.183 115.700 -0.018 0.000 2.571 75 S HA 0.419 4.895 4.470 0.009 0.000 0.284 75 S C 0.362 174.950 174.600 -0.020 0.000 1.128 75 S CA -0.611 57.577 58.200 -0.019 0.000 0.970 75 S CB 1.110 64.292 63.200 -0.031 0.000 1.039 75 S HN 0.417 nan 8.310 nan 0.000 0.485 76 T N 0.679 115.224 114.554 -0.014 0.000 3.105 76 T HA 0.378 4.734 4.350 0.009 0.000 0.253 76 T C 0.146 174.833 174.700 -0.021 0.000 1.047 76 T CA -0.206 61.884 62.100 -0.016 0.000 0.944 76 T CB -0.202 68.659 68.868 -0.010 0.000 1.016 76 T HN 0.629 nan 8.240 nan 0.000 0.544 77 E N 1.308 121.495 120.200 -0.022 0.000 2.214 77 E HA 0.451 4.806 4.350 0.009 0.000 0.274 77 E C -0.416 176.162 176.600 -0.036 0.000 0.977 77 E CA -0.869 55.517 56.400 -0.024 0.000 0.827 77 E CB 1.440 31.131 29.700 -0.015 0.000 1.130 77 E HN 0.197 nan 8.360 nan 0.000 0.394 78 R N 2.405 122.879 120.500 -0.043 0.000 2.229 78 R HA 0.351 4.697 4.340 0.009 0.000 0.332 78 R C -0.318 175.949 176.300 -0.055 0.000 0.989 78 R CA -0.535 55.526 56.100 -0.064 0.000 0.842 78 R CB 0.923 31.175 30.300 -0.080 0.000 1.119 78 R HN 0.237 nan 8.270 nan 0.000 0.456 79 R N 3.800 124.268 120.500 -0.054 0.000 2.480 79 R HA 0.368 4.714 4.340 0.009 0.000 0.306 79 R C -0.125 176.162 176.300 -0.021 0.000 0.958 79 R CA -0.834 55.251 56.100 -0.025 0.000 0.861 79 R CB 1.909 32.207 30.300 -0.003 0.000 1.171 79 R HN 0.529 nan 8.270 nan 0.000 0.445 80 I N 2.752 123.328 120.570 0.010 0.000 2.517 80 I HA -0.032 4.143 4.170 0.009 0.000 0.285 80 I C 0.811 177.027 176.117 0.165 0.000 1.106 80 I CA 0.477 61.821 61.300 0.074 0.000 1.402 80 I CB 0.252 38.326 38.000 0.124 0.000 1.399 80 I HN 0.413 nan 8.210 nan 0.000 0.535 84 E N 0.639 120.825 120.200 -0.023 0.000 2.072 84 E HA -0.125 4.230 4.350 0.009 0.000 0.191 84 E C 1.272 177.850 176.600 -0.036 0.000 0.985 84 E CA 1.302 57.747 56.400 0.075 0.000 0.801 84 E CB -0.004 29.864 29.700 0.279 0.000 0.750 84 E HN 0.094 nan 8.360 nan 0.000 0.452 85 F N 1.607 121.301 119.950 -0.426 0.000 2.134 85 F HA -0.185 4.348 4.527 0.009 0.000 0.299 85 F C 2.193 177.816 175.800 -0.295 0.000 1.097 85 F CA 1.418 58.928 58.000 -0.818 0.000 1.264 85 F CB -0.413 38.035 39.000 -0.920 0.000 1.001 85 F HN -0.053 nan 8.300 nan 0.000 0.479 86 A N 0.340 123.052 122.820 -0.180 0.000 1.908 86 A HA -0.233 4.092 4.320 0.009 0.000 0.218 86 A C 2.302 179.774 177.584 -0.187 0.000 1.181 86 A CA 1.991 53.938 52.037 -0.151 0.000 0.627 86 A CB -0.703 18.304 19.000 0.012 0.000 0.818 86 A HN 0.471 nan 8.150 nan 0.000 0.445 87 K N -0.690 119.622 120.400 -0.147 0.000 2.026 87 K HA -0.163 4.163 4.320 0.009 0.000 0.208 87 K C 2.375 178.896 176.600 -0.132 0.000 1.048 87 K CA 1.612 57.838 56.287 -0.101 0.000 0.929 87 K CB -0.227 32.242 32.500 -0.052 0.000 0.713 87 K HN 0.616 nan 8.250 nan 0.000 0.439 88 Q N 0.144 119.830 119.800 -0.190 0.000 2.084 88 Q HA -0.126 4.220 4.340 0.009 0.000 0.202 88 Q C 2.211 178.057 176.000 -0.257 0.000 0.978 88 Q CA 1.405 57.097 55.803 -0.185 0.000 0.844 88 Q CB -0.183 28.459 28.738 -0.161 0.000 0.898 88 Q HN 0.330 nan 8.270 nan 0.000 0.426 89 A N 1.194 123.740 122.820 -0.457 0.000 1.933 89 A HA -0.248 4.078 4.320 0.009 0.000 0.218 89 A C 1.920 179.479 177.584 -0.041 0.000 1.175 89 A CA 1.727 53.591 52.037 -0.289 0.000 0.628 89 A CB -0.465 18.250 19.000 -0.476 0.000 0.814 89 A HN 0.339 nan 8.150 nan 0.000 0.444 90 E N 0.495 120.648 120.200 -0.079 0.000 2.160 90 E HA -0.175 4.181 4.350 0.009 0.000 0.195 90 E C 1.725 178.307 176.600 -0.029 0.000 0.991 90 E CA 1.761 58.152 56.400 -0.016 0.000 0.810 90 E CB -0.262 29.422 29.700 -0.027 0.000 0.742 90 E HN 0.639 nan 8.360 nan 0.000 0.466 91 K N -0.481 119.878 120.400 -0.069 0.000 2.366 91 K HA 0.018 4.343 4.320 0.009 0.000 0.198 91 K C 1.206 177.728 176.600 -0.130 0.000 1.044 91 K CA 0.474 56.713 56.287 -0.079 0.000 0.973 91 K CB 0.274 32.730 32.500 -0.074 0.000 0.767 91 K HN 0.205 nan 8.250 nan 0.000 0.475 92 I N -0.714 119.734 120.570 -0.202 0.000 3.172 92 I HA 0.024 4.200 4.170 0.009 0.000 0.278 92 I C 0.386 176.150 176.117 -0.589 0.000 1.174 92 I CA 0.810 61.838 61.300 -0.453 0.000 1.445 92 I CB 0.002 37.601 38.000 -0.669 0.000 1.175 92 I HN -0.063 nan 8.210 nan 0.000 0.447 93 F N 3.493 123.413 119.950 -0.050 0.000 2.542 93 F HA 0.352 4.885 4.527 0.009 0.000 0.323 93 F C -2.115 173.664 175.800 -0.036 0.000 1.411 93 F CA -2.083 55.896 58.000 -0.035 0.000 1.124 93 F CB 0.037 39.017 39.000 -0.034 0.000 1.331 93 F HN -0.129 nan 8.300 nan 0.000 0.560 94 P HA 0.125 nan 4.420 nan 0.000 0.261 94 P C 0.651 177.983 177.300 0.054 0.000 1.173 94 P CA 1.059 64.184 63.100 0.042 0.000 0.760 94 P CB 0.852 32.557 31.700 0.008 0.000 0.783 98 K N 3.208 123.627 120.400 0.031 0.000 2.535 98 K HA 0.579 4.905 4.320 0.009 0.000 0.250 98 K C -1.969 174.688 176.600 0.096 0.000 0.948 98 K CA -0.693 55.624 56.287 0.051 0.000 0.796 98 K CB 2.224 34.731 32.500 0.012 0.000 1.216 98 K HN 0.708 nan 8.250 nan 0.000 0.432 99 Y N 5.384 125.689 120.300 0.009 0.000 2.308 99 Y HA 0.378 4.934 4.550 0.010 0.000 0.329 99 Y C -0.662 175.247 175.900 0.016 0.000 1.111 99 Y CA -0.825 57.288 58.100 0.023 0.000 1.179 99 Y CB 0.778 39.256 38.460 0.029 0.000 1.201 99 Y HN 0.389 nan 8.280 nan 0.000 0.483 100 I N 7.556 127.656 120.570 -0.783 0.000 2.428 100 I HA 0.101 4.276 4.170 0.009 0.000 0.279 100 I C 0.967 176.556 176.117 -0.880 0.000 1.040 100 I CA -0.452 60.494 61.300 -0.590 0.000 1.171 100 I CB 1.016 38.839 38.000 -0.296 0.000 1.312 100 I HN 0.872 nan 8.210 nan 0.000 0.470 101 E N 4.136 123.917 120.200 -0.699 0.000 2.204 101 E HA -0.224 4.132 4.350 0.009 0.000 0.195 101 E C 0.625 177.124 176.600 -0.167 0.000 0.990 101 E CA 1.345 57.540 56.400 -0.341 0.000 0.821 101 E CB 0.211 29.911 29.700 0.001 0.000 0.750 101 E HN 0.543 nan 8.360 nan 0.000 0.477 102 E N 0.604 120.712 120.200 -0.153 0.000 2.204 102 E HA -0.114 4.241 4.350 0.009 0.000 0.194 102 E C 1.657 178.209 176.600 -0.080 0.000 0.989 102 E CA 1.882 58.230 56.400 -0.086 0.000 0.824 102 E CB 0.064 29.721 29.700 -0.071 0.000 0.756 102 E HN 0.594 nan 8.360 nan 0.000 0.477 103 T N -3.603 110.879 114.554 -0.120 0.000 3.058 103 T HA 0.113 4.469 4.350 0.009 0.000 0.278 103 T C 0.445 175.104 174.700 -0.069 0.000 0.974 103 T CA -0.067 61.985 62.100 -0.079 0.000 0.893 103 T CB -0.221 68.601 68.868 -0.075 0.000 1.138 103 T HN 0.206 nan 8.240 nan 0.000 0.529 104 N N 0.345 118.975 118.700 -0.117 0.000 2.738 104 N HA -0.154 4.592 4.740 0.009 0.000 0.249 104 N C -0.940 174.602 175.510 0.053 0.000 1.047 104 N CA 0.105 53.162 53.050 0.011 0.000 0.707 104 N CB -0.960 37.599 38.487 0.120 0.000 0.937 104 N HN 0.380 nan 8.380 nan 0.000 0.545 105 V N 0.796 120.663 119.914 -0.079 0.000 3.001 105 V HA 0.620 4.746 4.120 0.009 0.000 0.314 105 V C -0.086 176.028 176.094 0.034 0.000 1.099 105 V CA -0.714 61.581 62.300 -0.009 0.000 0.989 105 V CB 2.383 34.169 31.823 -0.061 0.000 1.040 105 V HN -0.015 nan 8.190 nan 0.000 0.434 106 V N 4.132 124.111 119.914 0.110 0.000 2.448 106 V HA 0.491 4.617 4.120 0.009 0.000 0.295 106 V C -0.436 175.699 176.094 0.067 0.000 1.025 106 V CA -0.506 61.895 62.300 0.169 0.000 0.859 106 V CB 1.633 33.669 31.823 0.355 0.000 0.988 106 V HN 0.571 nan 8.190 nan 0.000 0.431 107 L N 5.938 127.172 121.223 0.018 0.000 2.289 107 L HA 0.598 4.944 4.340 0.009 0.000 0.285 107 L C -0.522 176.315 176.870 -0.056 0.000 1.049 107 L CA -0.371 54.450 54.840 -0.031 0.000 0.804 107 L CB 1.440 43.474 42.059 -0.042 0.000 1.195 107 L HN 0.469 nan 8.230 nan 0.000 0.428 108 I N 3.032 123.529 120.570 -0.123 0.000 2.390 108 I HA 0.477 4.653 4.170 0.009 0.000 0.283 108 I C 0.802 176.795 176.117 -0.207 0.000 1.016 108 I CA -0.197 60.958 61.300 -0.241 0.000 1.151 108 I CB 1.227 38.924 38.000 -0.505 0.000 1.293 108 I HN 0.886 nan 8.210 nan 0.000 0.458 109 G N 5.260 113.982 108.800 -0.131 0.000 2.645 109 G HA2 -0.327 3.638 3.960 0.009 0.000 0.239 109 G HA3 -0.327 3.638 3.960 0.009 0.000 0.239 109 G C 0.193 175.051 174.900 -0.070 0.000 1.331 109 G CA 0.455 45.503 45.100 -0.087 0.000 0.890 109 G HN 0.735 nan 8.290 nan 0.000 0.572 110 D N -0.603 119.765 120.400 -0.054 0.000 2.349 110 D HA 0.216 4.862 4.640 0.009 0.000 0.215 110 D C 1.976 178.247 176.300 -0.048 0.000 1.016 110 D CA 1.446 55.420 54.000 -0.044 0.000 0.870 110 D CB -0.001 40.780 40.800 -0.031 0.000 0.917 110 D HN 0.465 nan 8.370 nan 0.000 0.524 111 K N -1.060 119.305 120.400 -0.059 0.000 2.504 111 K HA 0.207 4.532 4.320 0.009 0.000 0.203 111 K C -0.166 176.392 176.600 -0.070 0.000 1.350 111 K CA -0.050 56.203 56.287 -0.057 0.000 0.953 111 K CB 1.703 34.175 32.500 -0.046 0.000 1.243 111 K HN -0.127 nan 8.250 nan 0.000 0.534 112 V N 3.901 123.758 119.914 -0.095 0.000 2.583 112 V HA 0.207 4.333 4.120 0.009 0.000 0.287 112 V C -0.061 175.973 176.094 -0.100 0.000 1.051 112 V CA -0.406 61.830 62.300 -0.107 0.000 1.010 112 V CB 0.883 32.613 31.823 -0.155 0.000 0.988 112 V HN 0.268 nan 8.190 nan 0.000 0.478 113 R N 3.411 123.855 120.500 -0.093 0.000 2.628 113 R HA 0.812 5.157 4.340 0.009 0.000 0.288 113 R C -2.180 174.050 176.300 -0.116 0.000 0.980 113 R CA -0.685 55.364 56.100 -0.085 0.000 0.891 113 R CB 2.164 32.418 30.300 -0.076 0.000 1.188 113 R HN 0.385 nan 8.270 nan 0.000 0.450 114 V N 2.919 122.769 119.914 -0.107 0.000 2.444 114 V HA 0.405 4.531 4.120 0.009 0.000 0.294 114 V C 0.055 176.026 176.094 -0.205 0.000 1.022 114 V CA -0.597 61.562 62.300 -0.234 0.000 0.850 114 V CB 1.265 32.930 31.823 -0.263 0.000 0.992 114 V HN 1.022 nan 8.190 nan 0.000 0.426 115 S N 2.447 117.994 115.700 -0.255 0.000 2.786 115 S HA 0.458 4.933 4.470 0.009 0.000 0.307 115 S C 0.727 175.256 174.600 -0.118 0.000 1.121 115 S CA -0.580 57.544 58.200 -0.126 0.000 0.975 115 S CB 1.584 64.732 63.200 -0.087 0.000 1.220 115 S HN 0.644 nan 8.310 nan 0.000 0.550 116 E N -0.482 119.738 120.200 0.034 0.000 2.333 116 E HA -0.050 4.306 4.350 0.009 0.000 0.198 116 E C 1.217 177.934 176.600 0.194 0.000 1.007 116 E CA 0.756 57.256 56.400 0.167 0.000 0.845 116 E CB -0.334 29.452 29.700 0.143 0.000 0.766 116 E HN 0.562 nan 8.360 nan 0.000 0.507 117 I N -0.636 119.954 120.570 0.033 0.000 3.059 117 I HA 0.059 4.234 4.170 0.009 0.000 0.270 117 I C 1.023 177.087 176.117 -0.088 0.000 1.238 117 I CA 0.677 61.989 61.300 0.021 0.000 1.478 117 I CB 0.676 38.664 38.000 -0.019 0.000 1.097 117 I HN 0.142 nan 8.210 nan 0.000 0.455 118 G N -0.820 107.700 108.800 -0.467 0.000 2.325 118 G HA2 0.048 4.013 3.960 0.009 0.000 0.285 118 G HA3 0.048 4.013 3.960 0.009 0.000 0.285 118 G C -1.294 173.157 174.900 -0.748 0.000 1.303 118 G CA -0.727 43.814 45.100 -0.930 0.000 0.970 118 G HN -0.205 nan 8.290 nan 0.000 0.490 119 V N 0.974 120.555 119.914 -0.555 0.000 2.498 119 V HA 0.527 4.653 4.120 0.009 0.000 0.279 119 V C 0.203 176.187 176.094 -0.184 0.000 1.048 119 V CA -0.034 62.072 62.300 -0.325 0.000 0.967 119 V CB 1.268 32.978 31.823 -0.187 0.000 0.988 119 V HN 0.628 nan 8.190 nan 0.000 0.473 120 E N 2.846 122.957 120.200 -0.148 0.000 2.191 120 E HA 0.729 5.085 4.350 0.009 0.000 0.263 120 E C 0.154 176.707 176.600 -0.078 0.000 0.881 120 E CA -0.275 56.066 56.400 -0.099 0.000 0.757 120 E CB 2.128 31.774 29.700 -0.091 0.000 1.147 120 E HN 0.971 nan 8.360 nan 0.000 0.414 121 G N 0.596 109.362 108.800 -0.057 0.000 2.324 121 G HA2 0.353 4.319 3.960 0.009 0.000 0.293 121 G HA3 0.353 4.319 3.960 0.009 0.000 0.293 121 G C -1.409 173.474 174.900 -0.029 0.000 1.297 121 G CA -0.294 44.778 45.100 -0.046 0.000 0.853 121 G HN 0.581 nan 8.290 nan 0.000 0.535 122 V N -2.519 117.381 119.914 -0.023 0.000 2.876 122 V HA 1.024 5.150 4.120 0.009 0.000 0.312 122 V C 0.813 176.906 176.094 -0.002 0.000 1.085 122 V CA 0.454 62.748 62.300 -0.010 0.000 0.945 122 V CB 1.020 32.837 31.823 -0.010 0.000 1.017 122 V HN 3.021 nan 8.190 nan 0.000 0.428 123 G N 3.725 112.530 108.800 0.009 0.000 2.698 123 G HA2 -0.077 3.889 3.960 0.009 0.000 0.225 123 G HA3 -0.077 3.889 3.960 0.009 0.000 0.225 123 G C -1.811 173.109 174.900 0.035 0.000 1.345 123 G CA -0.009 45.102 45.100 0.018 0.000 0.871 123 G HN 0.782 nan 8.290 nan 0.000 0.540 124 P HA -0.065 nan 4.420 nan 0.000 0.216 124 P C 2.164 179.528 177.300 0.108 0.000 1.153 124 P CA 2.076 65.217 63.100 0.069 0.000 0.858 124 P CB -0.079 31.660 31.700 0.064 0.000 0.789 125 V N 0.149 120.119 119.914 0.094 0.000 2.295 125 V HA -0.256 3.870 4.120 0.009 0.000 0.246 125 V C 2.512 178.650 176.094 0.074 0.000 1.049 125 V CA 2.241 64.608 62.300 0.112 0.000 1.024 125 V CB -1.802 30.011 31.823 -0.017 0.000 0.648 125 V HN 0.112 nan 8.190 nan 0.000 0.447 126 A N -0.488 122.348 122.820 0.027 0.000 1.933 126 A HA -0.199 4.127 4.320 0.009 0.000 0.218 126 A C 2.203 179.836 177.584 0.081 0.000 1.175 126 A CA 1.637 53.688 52.037 0.023 0.000 0.628 126 A CB -0.398 18.601 19.000 -0.002 0.000 0.814 126 A HN 0.522 nan 8.150 nan 0.000 0.444 127 E N -0.369 119.886 120.200 0.092 0.000 2.047 127 E HA -0.191 4.165 4.350 0.009 0.000 0.191 127 E C 2.170 178.861 176.600 0.150 0.000 0.987 127 E CA 1.402 57.863 56.400 0.102 0.000 0.799 127 E CB -0.353 29.395 29.700 0.080 0.000 0.752 127 E HN 0.533 nan 8.360 nan 0.000 0.449 128 R N 1.232 121.853 120.500 0.201 0.000 2.081 128 R HA -0.040 4.306 4.340 0.009 0.000 0.235 128 R C 2.100 178.622 176.300 0.370 0.000 1.131 128 R CA 1.746 57.998 56.100 0.254 0.000 0.960 128 R CB -0.807 29.666 30.300 0.287 0.000 0.856 128 R HN 0.134 nan 8.270 nan 0.000 0.436 129 A N 0.719 123.809 122.820 0.449 0.000 1.933 129 A HA -0.157 4.169 4.320 0.009 0.000 0.218 129 A C 1.971 179.767 177.584 0.354 0.000 1.175 129 A CA 1.686 53.989 52.037 0.443 0.000 0.628 129 A CB -0.418 18.703 19.000 0.201 0.000 0.814 129 A HN 0.390 nan 8.150 nan 0.000 0.444 130 K N -0.588 119.949 120.400 0.229 0.000 2.057 130 K HA -0.127 4.198 4.320 0.009 0.000 0.207 130 K C 2.300 179.052 176.600 0.254 0.000 1.049 130 K CA 1.446 57.855 56.287 0.204 0.000 0.931 130 K CB -0.211 32.365 32.500 0.126 0.000 0.714 130 K HN 0.400 nan 8.250 nan 0.000 0.440 131 R N 0.631 121.260 120.500 0.215 0.000 2.081 131 R HA -0.119 4.226 4.340 0.009 0.000 0.235 131 R C 2.404 178.842 176.300 0.230 0.000 1.131 131 R CA 0.958 57.168 56.100 0.183 0.000 0.960 131 R CB -0.412 29.967 30.300 0.131 0.000 0.856 131 R HN 0.110 nan 8.270 nan 0.000 0.436 132 L N 0.150 121.552 121.223 0.300 0.000 2.046 132 L HA -0.148 4.197 4.340 0.009 0.000 0.208 132 L C 2.018 179.205 176.870 0.528 0.000 1.077 132 L CA 1.574 56.630 54.840 0.360 0.000 0.747 132 L CB -0.466 41.823 42.059 0.382 0.000 0.896 132 L HN 0.015 nan 8.230 nan 0.000 0.432 133 F N 0.395 120.580 119.950 0.392 0.000 2.146 133 F HA -0.171 4.362 4.527 0.010 0.000 0.298 133 F C 2.403 178.344 175.800 0.235 0.000 1.096 133 F CA 1.728 59.892 58.000 0.275 0.000 1.275 133 F CB -0.188 38.809 39.000 -0.004 0.000 1.008 133 F HN 0.178 nan 8.300 nan 0.000 0.480 134 E N 0.083 120.417 120.200 0.222 0.000 2.077 134 E HA -0.203 4.152 4.350 0.009 0.000 0.193 134 E C 2.086 178.697 176.600 0.019 0.000 0.989 134 E CA 1.229 57.673 56.400 0.073 0.000 0.800 134 E CB -0.541 29.224 29.700 0.109 0.000 0.746 134 E HN 0.445 nan 8.360 nan 0.000 0.452 135 E N 0.614 120.873 120.200 0.098 0.000 2.051 135 E HA -0.152 4.204 4.350 0.009 0.000 0.192 135 E C 1.873 178.512 176.600 0.066 0.000 0.991 135 E CA 0.529 56.976 56.400 0.079 0.000 0.799 135 E CB -0.563 29.206 29.700 0.116 0.000 0.748 135 E HN 0.249 nan 8.360 nan 0.000 0.449 136 F N 1.259 121.203 119.950 -0.009 0.000 2.161 136 F HA -0.169 4.364 4.527 0.009 0.000 0.300 136 F C 2.064 177.765 175.800 -0.164 0.000 1.089 136 F CA 1.132 59.118 58.000 -0.023 0.000 1.282 136 F CB -0.236 38.849 39.000 0.142 0.000 1.010 136 F HN -0.046 nan 8.300 nan 0.000 0.485 137 L N -0.269 120.693 121.223 -0.436 0.000 2.217 137 L HA -0.094 4.252 4.340 0.009 0.000 0.211 137 L C 1.284 177.954 176.870 -0.332 0.000 1.107 137 L CA 0.772 55.301 54.840 -0.518 0.000 0.783 137 L CB -0.510 41.280 42.059 -0.449 0.000 0.919 137 L HN 0.043 nan 8.230 nan 0.000 0.442 138 K N 0.000 120.270 120.400 -0.216 0.000 2.780 138 K HA 0.000 4.326 4.320 0.009 0.000 0.191 138 K CA 0.000 56.199 56.287 -0.146 0.000 0.838 138 K CB 0.000 32.451 32.500 -0.082 0.000 1.064 138 K HN 0.000 nan 8.250 nan 0.000 0.543