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_2 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 0.000 0.000 0.967 12 F CA 0.000 58.001 58.000 0.001 0.000 1.383 12 F CB 0.000 39.007 39.000 0.011 0.000 1.145 13 V N 0.887 120.844 119.914 0.071 0.000 2.332 13 V HA -0.316 3.803 4.120 -0.003 0.000 0.248 13 V C 2.669 178.811 176.094 0.080 0.000 1.055 13 V CA 2.664 65.004 62.300 0.067 0.000 1.038 13 V CB -0.718 31.101 31.823 -0.007 0.000 0.651 13 V HN 0.667 nan 8.190 nan 0.000 0.450 14 A N -0.453 122.406 122.820 0.065 0.000 1.877 14 A HA -0.239 4.080 4.320 -0.003 0.000 0.216 14 A C 2.197 179.820 177.584 0.065 0.000 1.186 14 A CA 1.848 53.916 52.037 0.052 0.000 0.620 14 A CB -0.505 18.517 19.000 0.038 0.000 0.822 14 A HN 0.604 nan 8.150 nan 0.000 0.443 15 E N -0.317 119.940 120.200 0.095 0.000 2.153 15 E HA -0.137 4.211 4.350 -0.003 0.000 0.194 15 E C 1.944 178.581 176.600 0.061 0.000 0.988 15 E CA 1.073 57.517 56.400 0.073 0.000 0.811 15 E CB -0.251 29.494 29.700 0.076 0.000 0.746 15 E HN 0.640 nan 8.360 nan 0.000 0.466 16 L N 0.473 121.753 121.223 0.094 0.000 2.131 16 L HA -0.099 4.240 4.340 -0.003 0.000 0.206 16 L C 2.207 179.110 176.870 0.054 0.000 1.087 16 L CA 0.675 55.559 54.840 0.073 0.000 0.767 16 L CB -0.307 41.821 42.059 0.115 0.000 0.917 16 L HN 0.087 nan 8.230 nan 0.000 0.441 17 N N 0.355 119.087 118.700 0.053 0.000 2.348 17 N HA -0.178 4.561 4.740 -0.003 0.000 0.185 17 N C 1.430 176.955 175.510 0.024 0.000 1.019 17 N CA 0.791 53.860 53.050 0.032 0.000 0.880 17 N CB 0.009 38.511 38.487 0.025 0.000 0.965 17 N HN 0.199 nan 8.380 nan 0.000 0.437 18 N N -0.208 118.509 118.700 0.028 0.000 2.521 18 N HA 0.036 4.775 4.740 -0.003 0.000 0.188 18 N C 0.252 175.777 175.510 0.024 0.000 1.146 18 N CA 0.385 53.448 53.050 0.022 0.000 0.893 18 N CB 0.235 38.735 38.487 0.020 0.000 0.975 18 N HN 0.379 nan 8.380 nan 0.000 0.451 19 L N 0.391 121.631 121.223 0.027 0.000 2.769 19 L HA 0.292 4.631 4.340 -0.003 0.000 0.240 19 L C 0.125 177.014 176.870 0.031 0.000 1.163 19 L CA -0.169 54.689 54.840 0.030 0.000 0.962 19 L CB 0.230 42.305 42.059 0.027 0.000 1.258 19 L HN -0.075 nan 8.230 nan 0.000 0.513 20 L N 0.962 122.200 121.223 0.024 0.000 2.540 20 L HA 0.068 4.407 4.340 -0.003 0.000 0.276 20 L C 1.464 178.351 176.870 0.028 0.000 1.212 20 L CA 1.040 55.891 54.840 0.017 0.000 0.893 20 L CB 0.224 42.280 42.059 -0.005 0.000 1.138 20 L HN 0.446 nan 8.230 nan 0.000 0.491 21 G N 2.113 110.938 108.800 0.041 0.000 2.176 21 G HA2 -0.215 3.743 3.960 -0.003 0.000 0.253 21 G HA3 -0.215 3.743 3.960 -0.003 0.000 0.253 21 G C 0.386 175.316 174.900 0.050 0.000 0.979 21 G CA -0.380 44.751 45.100 0.051 0.000 0.641 21 G HN 0.487 nan 8.290 nan 0.000 0.530 22 R N 0.516 121.044 120.500 0.047 0.000 2.643 22 R HA 0.571 4.909 4.340 -0.003 0.000 0.272 22 R C -0.118 176.209 176.300 0.044 0.000 0.995 22 R CA -0.839 55.288 56.100 0.045 0.000 1.032 22 R CB 0.927 31.252 30.300 0.042 0.000 1.126 22 R HN 0.349 nan 8.270 nan 0.000 0.505 23 E N 1.054 121.278 120.200 0.040 0.000 2.289 23 E HA 0.222 4.571 4.350 -0.003 0.000 0.278 23 E C -0.544 176.078 176.600 0.037 0.000 1.032 23 E CA -0.328 56.095 56.400 0.039 0.000 0.854 23 E CB 0.851 30.572 29.700 0.034 0.000 1.046 23 E HN 0.398 nan 8.360 nan 0.000 0.409 24 V N 0.975 120.913 119.914 0.041 0.000 3.130 24 V HA 0.557 4.675 4.120 -0.003 0.000 0.310 24 V C -0.970 175.152 176.094 0.046 0.000 1.158 24 V CA -1.060 61.263 62.300 0.038 0.000 1.029 24 V CB 1.798 33.642 31.823 0.036 0.000 1.057 24 V HN 0.712 nan 8.190 nan 0.000 0.436 25 Q N 0.949 120.775 119.800 0.044 0.000 2.342 25 Q HA 0.782 5.121 4.340 -0.003 0.000 0.267 25 Q C -1.940 174.081 176.000 0.035 0.000 1.038 25 Q CA -0.734 55.096 55.803 0.045 0.000 0.832 25 Q CB 2.373 31.136 28.738 0.041 0.000 1.323 25 Q HN 0.818 nan 8.270 nan 0.000 0.448 26 V N 3.811 123.750 119.914 0.042 0.000 2.443 26 V HA 0.364 4.483 4.120 -0.003 0.000 0.293 26 V C -0.584 175.499 176.094 -0.018 0.000 1.021 26 V CA -0.807 61.502 62.300 0.015 0.000 0.848 26 V CB 1.703 33.567 31.823 0.070 0.000 0.998 26 V HN 0.632 nan 8.190 nan 0.000 0.424 27 V N 6.614 126.416 119.914 -0.187 0.000 2.407 27 V HA 0.464 4.583 4.120 -0.003 0.000 0.278 27 V C 0.059 176.102 176.094 -0.086 0.000 1.037 27 V CA -0.303 61.876 62.300 -0.202 0.000 0.900 27 V CB 1.419 32.928 31.823 -0.524 0.000 0.983 27 V HN 0.633 nan 8.190 nan 0.000 0.459 28 L N 3.690 124.929 121.223 0.026 0.000 2.352 28 L HA 0.429 4.768 4.340 -0.003 0.000 0.269 28 L C 1.468 178.395 176.870 0.094 0.000 1.034 28 L CA -0.432 54.460 54.840 0.086 0.000 0.806 28 L CB 1.798 43.931 42.059 0.124 0.000 1.244 28 L HN 0.739 nan 8.230 nan 0.000 0.447 29 S N -0.669 115.121 115.700 0.149 0.000 2.515 29 S HA -0.112 4.356 4.470 -0.003 0.000 0.231 29 S C 1.073 175.751 174.600 0.130 0.000 0.987 29 S CA 0.641 58.925 58.200 0.141 0.000 0.936 29 S CB -0.553 62.742 63.200 0.158 0.000 0.766 29 S HN 0.838 nan 8.310 nan 0.000 0.528 30 N N 1.302 120.071 118.700 0.115 0.000 2.370 30 N HA 0.215 4.954 4.740 -0.003 0.000 0.198 30 N C 1.215 176.756 175.510 0.052 0.000 1.156 30 N CA 0.598 53.685 53.050 0.062 0.000 0.839 30 N CB -0.499 37.990 38.487 0.003 0.000 0.989 30 N HN 0.551 nan 8.380 nan 0.000 0.468 31 G N -0.535 108.300 108.800 0.058 0.000 2.199 31 G HA2 -0.295 3.664 3.960 -0.003 0.000 0.254 31 G HA3 -0.295 3.664 3.960 -0.003 0.000 0.254 31 G C -0.232 174.688 174.900 0.034 0.000 0.982 31 G CA 0.172 45.297 45.100 0.042 0.000 0.632 31 G HN 0.504 nan 8.290 nan 0.000 0.529 32 E N -0.346 119.887 120.200 0.056 0.000 2.374 32 E HA 0.515 4.863 4.350 -0.003 0.000 0.260 32 E C -0.338 176.283 176.600 0.035 0.000 1.101 32 E CA -0.246 56.182 56.400 0.048 0.000 0.907 32 E CB 1.944 31.748 29.700 0.173 0.000 1.014 32 E HN 0.156 nan 8.360 nan 0.000 0.427 33 V N 2.918 122.784 119.914 -0.080 0.000 2.482 33 V HA 0.232 4.351 4.120 -0.003 0.000 0.295 33 V C -1.335 174.627 176.094 -0.221 0.000 1.026 33 V CA -0.765 61.494 62.300 -0.068 0.000 0.856 33 V CB 0.607 32.396 31.823 -0.057 0.000 1.001 33 V HN 0.553 nan 8.190 nan 0.000 0.424 34 Y N 3.311 123.614 120.300 0.003 0.000 2.341 34 Y HA 0.599 5.148 4.550 -0.002 0.000 0.337 34 Y C 0.255 176.165 175.900 0.017 0.000 1.014 34 Y CA -0.426 57.687 58.100 0.022 0.000 1.111 34 Y CB 1.922 40.391 38.460 0.015 0.000 1.194 34 Y HN 0.502 nan 8.280 nan 0.000 0.462 35 K N 2.363 122.818 120.400 0.092 0.000 2.345 35 K HA 0.825 5.143 4.320 -0.003 0.000 0.255 35 K C -0.661 175.995 176.600 0.092 0.000 0.934 35 K CA -0.471 55.859 56.287 0.072 0.000 0.801 35 K CB 1.548 34.064 32.500 0.028 0.000 1.137 35 K HN 0.892 nan 8.250 nan 0.000 0.424 36 G N 1.087 109.935 108.800 0.080 0.000 2.489 36 G HA2 0.251 4.209 3.960 -0.003 0.000 0.305 36 G HA3 0.251 4.209 3.960 -0.003 0.000 0.305 36 G C -1.667 173.265 174.900 0.054 0.000 1.311 36 G CA -0.705 44.436 45.100 0.068 0.000 0.813 36 G HN 0.385 nan 8.290 nan 0.000 0.480 37 V N 1.475 121.417 119.914 0.047 0.000 2.488 37 V HA 0.283 4.401 4.120 -0.003 0.000 0.277 37 V C 0.809 176.943 176.094 0.067 0.000 1.046 37 V CA -0.540 61.792 62.300 0.054 0.000 0.986 37 V CB 1.329 33.185 31.823 0.055 0.000 0.989 37 V HN 0.587 nan 8.190 nan 0.000 0.475 38 L N 5.078 126.340 121.223 0.067 0.000 2.530 38 L HA 0.107 4.446 4.340 -0.003 0.000 0.273 38 L C 1.061 177.992 176.870 0.102 0.000 1.141 38 L CA 0.212 55.094 54.840 0.071 0.000 0.905 38 L CB 0.256 42.346 42.059 0.052 0.000 1.202 38 L HN 0.870 nan 8.230 nan 0.000 0.473 39 H N 3.991 123.053 119.070 -0.014 0.000 2.506 39 H HA 0.423 4.978 4.556 -0.003 0.000 0.289 39 H C -0.055 175.271 175.328 -0.002 0.000 1.009 39 H CA 0.799 56.837 56.048 -0.017 0.000 1.303 39 H CB 0.686 30.418 29.762 -0.051 0.000 1.453 39 H HN 0.656 nan 8.280 nan 0.000 0.526 40 A N -0.013 122.824 122.820 0.029 0.000 2.604 40 A HA 0.601 4.919 4.320 -0.003 0.000 0.295 40 A C -1.800 175.810 177.584 0.043 0.000 1.067 40 A CA -0.384 51.650 52.037 -0.005 0.000 0.683 40 A CB 1.339 20.346 19.000 0.011 0.000 1.281 40 A HN 0.076 nan 8.150 nan 0.000 0.407 41 V N 1.974 121.910 119.914 0.037 0.000 2.808 41 V HA 0.604 4.723 4.120 -0.003 0.000 0.308 41 V C -1.099 175.020 176.094 0.041 0.000 1.099 41 V CA -0.655 61.678 62.300 0.055 0.000 0.920 41 V CB 1.951 33.810 31.823 0.061 0.000 1.014 41 V HN 1.142 nan 8.190 nan 0.000 0.425 42 D N 1.857 122.282 120.400 0.042 0.000 2.506 42 D HA 0.357 4.996 4.640 -0.003 0.000 0.254 42 D C 0.640 176.930 176.300 -0.017 0.000 1.089 42 D CA -0.854 53.156 54.000 0.017 0.000 1.050 42 D CB 0.590 41.406 40.800 0.026 0.000 1.221 42 D HN 0.142 nan 8.370 nan 0.000 0.589 43 N N -0.530 118.146 118.700 -0.040 0.000 2.205 43 N HA -0.152 4.586 4.740 -0.003 0.000 0.186 43 N C 1.179 176.602 175.510 -0.143 0.000 1.015 43 N CA 1.043 54.047 53.050 -0.077 0.000 0.862 43 N CB -0.195 38.249 38.487 -0.072 0.000 0.986 43 N HN 0.527 nan 8.380 nan 0.000 0.429 44 Q N -0.118 119.579 119.800 -0.172 0.000 2.444 44 Q HA 0.126 4.464 4.340 -0.003 0.000 0.206 44 Q C -0.213 175.575 176.000 -0.355 0.000 0.948 44 Q CA -0.151 55.427 55.803 -0.375 0.000 0.946 44 Q CB 0.428 28.910 28.738 -0.425 0.000 1.027 44 Q HN 0.064 nan 8.270 nan 0.000 0.513 45 L N 0.760 121.909 121.223 -0.124 0.000 3.938 45 L HA -0.202 4.137 4.340 -0.003 0.000 0.405 45 L C -0.804 176.137 176.870 0.119 0.000 1.202 45 L CA 0.590 55.431 54.840 0.001 0.000 0.920 45 L CB -2.287 39.764 42.059 -0.014 0.000 2.054 45 L HN 0.344 nan 8.230 nan 0.000 0.815 46 N N 0.629 119.411 118.700 0.137 0.000 2.508 46 N HA 0.443 5.181 4.740 -0.003 0.000 0.264 46 N C 0.322 175.917 175.510 0.142 0.000 1.216 46 N CA -0.096 53.075 53.050 0.200 0.000 0.943 46 N CB 1.289 39.897 38.487 0.202 0.000 1.113 46 N HN 0.121 nan 8.380 nan 0.000 0.447 47 I N 1.635 122.283 120.570 0.129 0.000 2.545 47 I HA 0.325 4.494 4.170 -0.003 0.000 0.292 47 I C -0.306 175.842 176.117 0.051 0.000 1.040 47 I CA -0.755 60.599 61.300 0.090 0.000 1.068 47 I CB 1.818 39.867 38.000 0.080 0.000 1.251 47 I HN 0.034 nan 8.210 nan 0.000 0.424 48 V N 6.574 126.505 119.914 0.028 0.000 2.448 48 V HA 0.506 4.624 4.120 -0.003 0.000 0.295 48 V C -0.006 176.057 176.094 -0.051 0.000 1.025 48 V CA -0.590 61.657 62.300 -0.088 0.000 0.859 48 V CB 2.272 34.066 31.823 -0.048 0.000 0.988 48 V HN 0.434 nan 8.190 nan 0.000 0.431 49 L N 3.870 125.008 121.223 -0.141 0.000 2.334 49 L HA 0.876 5.214 4.340 -0.003 0.000 0.276 49 L C 0.232 177.020 176.870 -0.137 0.000 1.014 49 L CA -0.580 54.220 54.840 -0.067 0.000 0.815 49 L CB 1.970 44.014 42.059 -0.024 0.000 1.268 49 L HN 0.733 nan 8.230 nan 0.000 0.428 50 A N 1.852 124.622 122.820 -0.083 0.000 2.337 50 A HA 0.492 4.811 4.320 -0.003 0.000 0.329 50 A C -0.023 177.539 177.584 -0.035 0.000 1.146 50 A CA -0.559 51.396 52.037 -0.137 0.000 0.800 50 A CB 0.645 19.532 19.000 -0.189 0.000 1.220 50 A HN 0.850 nan 8.150 nan 0.000 0.472 51 N N -0.622 118.065 118.700 -0.022 0.000 2.669 51 N HA -0.181 4.558 4.740 -0.003 0.000 0.266 51 N C 0.008 175.553 175.510 0.059 0.000 1.024 51 N CA 1.146 54.208 53.050 0.020 0.000 0.766 51 N CB -0.924 37.565 38.487 0.003 0.000 0.898 51 N HN 1.122 nan 8.380 nan 0.000 0.548 52 A N 0.211 123.108 122.820 0.128 0.000 2.294 52 A HA 0.809 5.127 4.320 -0.003 0.000 0.330 52 A C 0.503 178.238 177.584 0.251 0.000 1.133 52 A CA -0.010 52.145 52.037 0.198 0.000 0.836 52 A CB 1.223 20.384 19.000 0.268 0.000 1.190 52 A HN 0.521 nan 8.150 nan 0.000 0.492 53 S N 0.337 116.146 115.700 0.181 0.000 2.569 53 S HA 0.683 5.152 4.470 -0.003 0.000 0.280 53 S C -0.616 173.919 174.600 -0.110 0.000 1.111 53 S CA -0.852 57.395 58.200 0.079 0.000 0.887 53 S CB 1.395 64.589 63.200 -0.011 0.000 1.095 53 S HN 0.965 nan 8.310 nan 0.000 0.476 54 N N 0.902 119.448 118.700 -0.255 0.000 2.604 54 N HA 0.469 5.207 4.740 -0.003 0.000 0.297 54 N C 0.348 175.709 175.510 -0.248 0.000 1.266 54 N CA -1.038 51.681 53.050 -0.551 0.000 0.961 54 N CB 0.145 38.224 38.487 -0.681 0.000 1.166 54 N HN 0.427 nan 8.380 nan 0.000 0.601 55 K N -0.756 119.518 120.400 -0.210 0.000 2.365 55 K HA 0.092 4.410 4.320 -0.003 0.000 0.199 55 K C 1.188 177.741 176.600 -0.078 0.000 1.045 55 K CA 0.752 56.972 56.287 -0.112 0.000 0.962 55 K CB -0.626 31.825 32.500 -0.083 0.000 0.759 55 K HN 0.683 nan 8.250 nan 0.000 0.469 56 A N 0.322 123.096 122.820 -0.076 0.000 2.235 56 A HA 0.213 4.531 4.320 -0.003 0.000 0.208 56 A C 1.441 178.996 177.584 -0.049 0.000 1.172 56 A CA 1.046 53.057 52.037 -0.044 0.000 0.786 56 A CB -0.328 18.661 19.000 -0.018 0.000 0.804 56 A HN 0.361 nan 8.150 nan 0.000 0.479 57 G N -0.641 108.119 108.800 -0.067 0.000 2.159 57 G HA2 -0.245 3.713 3.960 -0.003 0.000 0.256 57 G HA3 -0.245 3.713 3.960 -0.003 0.000 0.256 57 G C -0.113 174.728 174.900 -0.098 0.000 0.977 57 G CA 0.304 45.362 45.100 -0.071 0.000 0.652 57 G HN 0.651 nan 8.290 nan 0.000 0.531 58 E N 0.107 120.245 120.200 -0.102 0.000 2.373 58 E HA 0.501 4.849 4.350 -0.003 0.000 0.267 58 E C 0.204 176.570 176.600 -0.390 0.000 1.032 58 E CA 0.002 56.263 56.400 -0.232 0.000 0.889 58 E CB 0.903 30.523 29.700 -0.132 0.000 0.984 58 E HN 0.187 nan 8.360 nan 0.000 0.425 59 K N 2.227 122.245 120.400 -0.635 0.000 2.375 59 K HA 0.520 4.838 4.320 -0.003 0.000 0.249 59 K C -1.941 174.172 176.600 -0.811 0.000 0.942 59 K CA -0.536 55.455 56.287 -0.494 0.000 0.806 59 K CB 0.820 33.184 32.500 -0.225 0.000 1.227 59 K HN 0.361 nan 8.250 nan 0.000 0.430 60 F N 2.066 122.043 119.950 0.044 0.000 2.591 60 F HA 0.370 4.895 4.527 -0.002 0.000 0.309 60 F C 1.204 176.995 175.800 -0.016 0.000 1.098 60 F CA -0.977 57.037 58.000 0.023 0.000 0.937 60 F CB 1.872 40.893 39.000 0.035 0.000 1.250 60 F HN 0.665 nan 8.300 nan 0.000 0.447 61 N N 1.354 120.131 118.700 0.128 0.000 2.244 61 N HA -0.032 4.707 4.740 -0.003 0.000 0.183 61 N C -0.127 175.357 175.510 -0.043 0.000 1.016 61 N CA 1.121 54.188 53.050 0.028 0.000 0.866 61 N CB 0.267 38.763 38.487 0.014 0.000 0.980 61 N HN 0.599 nan 8.380 nan 0.000 0.430 62 R N 0.008 120.486 120.500 -0.037 0.000 2.604 62 R HA 0.444 4.783 4.340 -0.003 0.000 0.281 62 R C -1.583 174.539 176.300 -0.295 0.000 1.020 62 R CA -0.616 55.328 56.100 -0.260 0.000 0.899 62 R CB 2.703 32.764 30.300 -0.398 0.000 1.205 62 R HN -0.172 nan 8.270 nan 0.000 0.450 63 V N 4.095 123.745 119.914 -0.440 0.000 2.483 63 V HA 0.466 4.584 4.120 -0.003 0.000 0.297 63 V C -1.070 174.719 176.094 -0.507 0.000 1.027 63 V CA -0.703 61.344 62.300 -0.422 0.000 0.855 63 V CB 1.534 33.108 31.823 -0.415 0.000 0.995 63 V HN 0.551 nan 8.190 nan 0.000 0.424 64 F N 5.473 125.326 119.950 -0.162 0.000 2.334 64 F HA 0.593 5.118 4.527 -0.003 0.000 0.367 64 F C 0.424 176.154 175.800 -0.116 0.000 1.115 64 F CA -0.308 57.636 58.000 -0.092 0.000 1.116 64 F CB 0.637 39.600 39.000 -0.062 0.000 1.230 64 F HN 0.258 nan 8.300 nan 0.000 0.484 68 R N 0.291 120.426 120.500 -0.608 0.000 2.170 68 R HA -0.085 4.253 4.340 -0.003 0.000 0.242 68 R C 0.579 176.567 176.300 -0.521 0.000 1.145 68 R CA 2.343 58.101 56.100 -0.570 0.000 0.984 68 R CB -0.371 29.456 30.300 -0.788 0.000 0.869 68 R HN 0.546 nan 8.270 nan 0.000 0.455 69 Y N -0.448 119.805 120.300 -0.079 0.000 2.457 69 Y HA 0.222 4.771 4.550 -0.002 0.000 0.263 69 Y C 0.449 176.356 175.900 0.012 0.000 1.164 69 Y CA -0.303 57.780 58.100 -0.029 0.000 1.274 69 Y CB 0.506 38.940 38.460 -0.044 0.000 1.097 69 Y HN -0.105 nan 8.280 nan 0.000 0.523 70 I N 0.179 120.816 120.570 0.111 0.000 2.352 70 I HA 0.038 4.207 4.170 -0.003 0.000 0.290 70 I C 0.664 176.843 176.117 0.103 0.000 1.036 70 I CA -0.148 61.220 61.300 0.113 0.000 1.336 70 I CB 1.340 39.426 38.000 0.144 0.000 1.407 70 I HN -0.047 nan 8.210 nan 0.000 0.497 71 V N 5.534 125.490 119.914 0.070 0.000 2.374 71 V HA 0.012 4.130 4.120 -0.003 0.000 0.241 71 V C 0.428 176.638 176.094 0.193 0.000 1.034 71 V CA 0.982 63.347 62.300 0.109 0.000 1.037 71 V CB -0.456 31.422 31.823 0.090 0.000 0.682 71 V HN 0.853 nan 8.190 nan 0.000 0.463 72 H N -2.003 117.121 119.070 0.091 0.000 3.003 72 H HA 0.552 5.106 4.556 -0.003 0.000 0.327 72 H C -1.671 173.681 175.328 0.040 0.000 1.353 72 H CA -1.082 55.005 56.048 0.064 0.000 1.142 72 H CB 1.610 31.391 29.762 0.031 0.000 1.864 72 H HN 0.145 nan 8.280 nan 0.000 0.529 73 I N 2.137 122.777 120.570 0.117 0.000 2.465 73 I HA 0.234 4.402 4.170 -0.003 0.000 0.291 73 I C -0.984 175.172 176.117 0.065 0.000 1.014 73 I CA -0.645 60.681 61.300 0.042 0.000 1.093 73 I CB 1.946 39.948 38.000 0.003 0.000 1.267 73 I HN 0.467 nan 8.210 nan 0.000 0.431 74 D N 4.097 124.547 120.400 0.083 0.000 2.457 74 D HA 0.311 4.950 4.640 -0.003 0.000 0.240 74 D C -0.396 175.920 176.300 0.027 0.000 1.041 74 D CA -0.404 53.635 54.000 0.065 0.000 0.861 74 D CB 2.115 42.985 40.800 0.117 0.000 1.394 74 D HN 0.500 nan 8.370 nan 0.000 0.473 75 S N -0.694 115.010 115.700 0.008 0.000 2.585 75 S HA 0.266 4.734 4.470 -0.003 0.000 0.273 75 S C 1.058 175.669 174.600 0.019 0.000 1.339 75 S CA -0.242 57.964 58.200 0.009 0.000 1.028 75 S CB 1.058 64.259 63.200 0.002 0.000 0.906 75 S HN 0.602 nan 8.310 nan 0.000 0.528 76 T N -2.015 112.552 114.554 0.022 0.000 2.959 76 T HA 0.263 4.612 4.350 -0.003 0.000 0.254 76 T C 0.088 174.800 174.700 0.020 0.000 1.003 76 T CA -0.316 61.797 62.100 0.022 0.000 0.950 76 T CB -0.339 68.544 68.868 0.025 0.000 1.090 76 T HN 0.700 nan 8.240 nan 0.000 0.503 77 E N 1.986 122.199 120.200 0.021 0.000 2.301 77 E HA 0.421 4.770 4.350 -0.003 0.000 0.275 77 E C -0.237 176.372 176.600 0.015 0.000 1.030 77 E CA -0.952 55.460 56.400 0.020 0.000 0.852 77 E CB 0.882 30.598 29.700 0.026 0.000 1.060 77 E HN 0.107 nan 8.360 nan 0.000 0.401 78 R N 2.001 122.509 120.500 0.012 0.000 2.531 78 R HA 0.296 4.635 4.340 -0.003 0.000 0.273 78 R C 0.322 176.620 176.300 -0.003 0.000 1.070 78 R CA -0.602 55.502 56.100 0.006 0.000 1.112 78 R CB 0.270 30.574 30.300 0.007 0.000 1.049 78 R HN 0.362 nan 8.270 nan 0.000 0.508 79 R N 1.092 121.585 120.500 -0.011 0.000 2.615 79 R HA 0.259 4.597 4.340 -0.003 0.000 0.270 79 R C 0.654 176.912 176.300 -0.071 0.000 1.081 79 R CA -0.547 55.535 56.100 -0.031 0.000 1.154 79 R CB 0.310 30.599 30.300 -0.018 0.000 1.063 79 R HN 0.525 nan 8.270 nan 0.000 0.519 80 I N 1.748 122.220 120.570 -0.164 0.000 2.752 80 I HA -0.147 4.022 4.170 -0.003 0.000 0.287 80 I C 1.425 177.430 176.117 -0.188 0.000 1.188 80 I CA 0.435 61.581 61.300 -0.258 0.000 1.427 80 I CB 0.220 37.849 38.000 -0.618 0.000 1.365 80 I HN 0.413 nan 8.210 nan 0.000 0.585 84 E N 1.310 121.506 120.200 -0.006 0.000 2.085 84 E HA -0.142 4.206 4.350 -0.003 0.000 0.194 84 E C 1.320 178.052 176.600 0.221 0.000 0.994 84 E CA 1.672 58.149 56.400 0.128 0.000 0.801 84 E CB -0.238 29.605 29.700 0.238 0.000 0.743 84 E HN 0.248 nan 8.360 nan 0.000 0.453 85 F N 0.488 120.379 119.950 -0.099 0.000 2.126 85 F HA -0.179 4.346 4.527 -0.002 0.000 0.299 85 F C 2.048 177.885 175.800 0.061 0.000 1.096 85 F CA 1.803 59.701 58.000 -0.170 0.000 1.255 85 F CB -0.565 38.178 39.000 -0.429 0.000 0.997 85 F HN 0.123 nan 8.300 nan 0.000 0.479 86 A N -0.019 122.905 122.820 0.175 0.000 1.877 86 A HA -0.209 4.109 4.320 -0.003 0.000 0.216 86 A C 2.289 179.897 177.584 0.040 0.000 1.186 86 A CA 1.778 53.898 52.037 0.139 0.000 0.620 86 A CB -0.835 18.267 19.000 0.170 0.000 0.822 86 A HN 0.425 nan 8.150 nan 0.000 0.443 87 K N -0.644 119.773 120.400 0.029 0.000 2.020 87 K HA -0.247 4.071 4.320 -0.003 0.000 0.212 87 K C 2.383 178.984 176.600 0.000 0.000 1.050 87 K CA 2.088 58.386 56.287 0.018 0.000 0.929 87 K CB -0.210 32.302 32.500 0.020 0.000 0.714 87 K HN 0.647 nan 8.250 nan 0.000 0.443 88 Q N -0.650 119.146 119.800 -0.006 0.000 2.079 88 Q HA -0.110 4.229 4.340 -0.003 0.000 0.200 88 Q C 2.086 178.031 176.000 -0.091 0.000 0.974 88 Q CA 1.345 57.120 55.803 -0.047 0.000 0.840 88 Q CB -0.113 28.615 28.738 -0.016 0.000 0.898 88 Q HN 0.384 nan 8.270 nan 0.000 0.430 89 A N 1.085 123.805 122.820 -0.166 0.000 1.940 89 A HA -0.269 4.050 4.320 -0.003 0.000 0.219 89 A C 1.936 179.600 177.584 0.133 0.000 1.176 89 A CA 1.769 53.786 52.037 -0.033 0.000 0.631 89 A CB -0.493 18.456 19.000 -0.084 0.000 0.814 89 A HN 0.318 nan 8.150 nan 0.000 0.446 90 E N 0.643 120.888 120.200 0.076 0.000 2.058 90 E HA -0.205 4.143 4.350 -0.003 0.000 0.194 90 E C 1.878 178.505 176.600 0.044 0.000 0.997 90 E CA 2.033 58.485 56.400 0.087 0.000 0.801 90 E CB -0.288 29.445 29.700 0.055 0.000 0.746 90 E HN 0.642 nan 8.360 nan 0.000 0.450 91 K N -0.259 120.136 120.400 -0.010 0.000 2.147 91 K HA -0.087 4.232 4.320 -0.003 0.000 0.205 91 K C 2.186 178.722 176.600 -0.107 0.000 1.049 91 K CA 1.520 57.778 56.287 -0.048 0.000 0.936 91 K CB -0.179 32.285 32.500 -0.060 0.000 0.722 91 K HN 0.287 nan 8.250 nan 0.000 0.446 92 I N -0.547 119.915 120.570 -0.180 0.000 2.876 92 I HA -0.078 4.090 4.170 -0.003 0.000 0.264 92 I C 0.129 175.828 176.117 -0.697 0.000 1.204 92 I CA 0.617 61.646 61.300 -0.452 0.000 1.485 92 I CB 0.315 37.964 38.000 -0.585 0.000 1.103 92 I HN -0.047 nan 8.210 nan 0.000 0.446 93 F N 0.913 120.859 119.950 -0.006 0.000 2.710 93 F HA 0.382 4.907 4.527 -0.003 0.000 0.345 93 F C -2.505 173.300 175.800 0.008 0.000 1.362 93 F CA -2.190 55.814 58.000 0.007 0.000 1.175 93 F CB 0.139 39.150 39.000 0.018 0.000 1.561 93 F HN -0.292 nan 8.300 nan 0.000 0.593 94 P HA 0.073 nan 4.420 nan 0.000 0.261 94 P C 0.748 178.103 177.300 0.092 0.000 1.165 94 P CA 1.209 64.356 63.100 0.078 0.000 0.759 94 P CB 0.464 32.188 31.700 0.040 0.000 0.772 98 K N 3.959 124.414 120.400 0.092 0.000 2.507 98 K HA 0.573 4.892 4.320 -0.003 0.000 0.252 98 K C -1.530 175.149 176.600 0.131 0.000 0.943 98 K CA -0.803 55.541 56.287 0.095 0.000 0.808 98 K CB 2.753 35.280 32.500 0.045 0.000 1.142 98 K HN 0.667 nan 8.250 nan 0.000 0.426 99 Y N 3.961 124.290 120.300 0.048 0.000 2.327 99 Y HA 0.380 4.928 4.550 -0.003 0.000 0.336 99 Y C -0.638 175.279 175.900 0.028 0.000 1.035 99 Y CA -0.837 57.292 58.100 0.048 0.000 1.165 99 Y CB 0.634 39.126 38.460 0.052 0.000 1.181 99 Y HN 0.505 nan 8.280 nan 0.000 0.494 100 I N 7.065 127.235 120.570 -0.667 0.000 2.330 100 I HA 0.148 4.317 4.170 -0.003 0.000 0.286 100 I C 1.040 176.664 176.117 -0.822 0.000 1.025 100 I CA -0.180 60.803 61.300 -0.529 0.000 1.197 100 I CB 1.509 39.340 38.000 -0.282 0.000 1.358 100 I HN 0.775 nan 8.210 nan 0.000 0.467 101 E N 4.971 124.840 120.200 -0.552 0.000 2.204 101 E HA -0.218 4.130 4.350 -0.003 0.000 0.194 101 E C 1.692 178.202 176.600 -0.150 0.000 0.989 101 E CA 1.042 57.284 56.400 -0.264 0.000 0.824 101 E CB 0.304 30.038 29.700 0.057 0.000 0.756 101 E HN 0.715 nan 8.360 nan 0.000 0.477 102 E N -0.341 119.770 120.200 -0.148 0.000 2.085 102 E HA -0.173 4.175 4.350 -0.003 0.000 0.194 102 E C 1.127 177.676 176.600 -0.086 0.000 0.994 102 E CA 1.827 58.174 56.400 -0.089 0.000 0.801 102 E CB 0.128 29.780 29.700 -0.081 0.000 0.743 102 E HN 0.369 nan 8.360 nan 0.000 0.453 103 T N -2.814 111.664 114.554 -0.127 0.000 3.170 103 T HA 0.130 4.478 4.350 -0.003 0.000 0.288 103 T C 0.253 174.893 174.700 -0.101 0.000 0.992 103 T CA 0.196 62.240 62.100 -0.093 0.000 0.909 103 T CB 0.018 68.836 68.868 -0.083 0.000 1.133 103 T HN 0.182 nan 8.240 nan 0.000 0.530 104 N N 0.303 118.904 118.700 -0.164 0.000 2.740 104 N HA -0.152 4.586 4.740 -0.003 0.000 0.248 104 N C -0.760 174.708 175.510 -0.070 0.000 1.062 104 N CA 0.500 53.498 53.050 -0.088 0.000 0.704 104 N CB -1.687 36.837 38.487 0.062 0.000 0.968 104 N HN 0.497 nan 8.380 nan 0.000 0.547 105 V N 0.013 119.809 119.914 -0.196 0.000 2.815 105 V HA 0.674 4.792 4.120 -0.003 0.000 0.314 105 V C 0.139 176.184 176.094 -0.081 0.000 1.064 105 V CA -0.789 61.447 62.300 -0.106 0.000 0.952 105 V CB 2.218 33.981 31.823 -0.101 0.000 1.020 105 V HN -0.016 nan 8.190 nan 0.000 0.439 106 V N 4.885 124.810 119.914 0.018 0.000 2.448 106 V HA 0.484 4.603 4.120 -0.003 0.000 0.295 106 V C -0.385 175.749 176.094 0.067 0.000 1.025 106 V CA -0.519 61.852 62.300 0.118 0.000 0.859 106 V CB 1.668 33.673 31.823 0.304 0.000 0.988 106 V HN 0.568 nan 8.190 nan 0.000 0.431 107 L N 6.006 127.258 121.223 0.048 0.000 2.295 107 L HA 0.628 4.967 4.340 -0.003 0.000 0.285 107 L C -0.661 176.216 176.870 0.011 0.000 1.035 107 L CA -0.412 54.435 54.840 0.011 0.000 0.806 107 L CB 1.589 43.642 42.059 -0.010 0.000 1.214 107 L HN 0.490 nan 8.230 nan 0.000 0.426 108 I N 2.857 123.400 120.570 -0.044 0.000 2.476 108 I HA 0.485 4.653 4.170 -0.003 0.000 0.281 108 I C 0.675 176.700 176.117 -0.154 0.000 1.040 108 I CA -0.264 60.956 61.300 -0.134 0.000 1.094 108 I CB 1.451 39.285 38.000 -0.276 0.000 1.219 108 I HN 0.871 nan 8.210 nan 0.000 0.450 109 G N 5.563 114.303 108.800 -0.100 0.000 2.539 109 G HA2 -0.231 3.727 3.960 -0.003 0.000 0.256 109 G HA3 -0.231 3.727 3.960 -0.003 0.000 0.256 109 G C 0.033 174.903 174.900 -0.050 0.000 1.233 109 G CA 0.249 45.306 45.100 -0.073 0.000 0.936 109 G HN 0.582 nan 8.290 nan 0.000 0.571 110 D N 0.071 120.445 120.400 -0.043 0.000 2.449 110 D HA 0.169 4.807 4.640 -0.003 0.000 0.210 110 D C 1.688 177.967 176.300 -0.035 0.000 1.094 110 D CA 0.575 54.556 54.000 -0.032 0.000 0.846 110 D CB 0.579 41.367 40.800 -0.021 0.000 1.003 110 D HN 0.481 nan 8.370 nan 0.000 0.504 111 K N 0.391 120.765 120.400 -0.043 0.000 2.469 111 K HA 0.263 4.581 4.320 -0.003 0.000 0.204 111 K C -0.360 176.210 176.600 -0.050 0.000 1.047 111 K CA 0.014 56.277 56.287 -0.040 0.000 1.072 111 K CB 2.531 35.013 32.500 -0.031 0.000 0.863 111 K HN -0.157 nan 8.250 nan 0.000 0.530 112 V N 1.575 121.450 119.914 -0.066 0.000 2.604 112 V HA 0.437 4.556 4.120 -0.003 0.000 0.305 112 V C -0.668 175.391 176.094 -0.058 0.000 1.043 112 V CA -0.915 61.342 62.300 -0.071 0.000 0.888 112 V CB 1.998 33.756 31.823 -0.109 0.000 0.995 112 V HN 0.162 nan 8.190 nan 0.000 0.429 113 R N 3.111 123.581 120.500 -0.051 0.000 2.604 113 R HA 0.808 5.147 4.340 -0.003 0.000 0.281 113 R C -2.323 173.941 176.300 -0.061 0.000 1.020 113 R CA -0.414 55.658 56.100 -0.046 0.000 0.899 113 R CB 2.365 32.634 30.300 -0.052 0.000 1.205 113 R HN 0.504 nan 8.270 nan 0.000 0.450 114 V N 3.322 123.201 119.914 -0.057 0.000 2.483 114 V HA 0.439 4.557 4.120 -0.003 0.000 0.297 114 V C -0.239 175.782 176.094 -0.123 0.000 1.027 114 V CA -0.694 61.531 62.300 -0.124 0.000 0.855 114 V CB 1.500 33.210 31.823 -0.188 0.000 0.995 114 V HN 0.947 nan 8.190 nan 0.000 0.424 115 S N 2.084 117.715 115.700 -0.117 0.000 2.689 115 S HA 0.435 4.904 4.470 -0.003 0.000 0.306 115 S C 0.802 175.400 174.600 -0.004 0.000 1.104 115 S CA -0.248 57.912 58.200 -0.066 0.000 0.973 115 S CB 1.615 64.779 63.200 -0.060 0.000 1.121 115 S HN 0.904 nan 8.310 nan 0.000 0.523 116 E N -0.543 119.667 120.200 0.017 0.000 2.501 116 E HA -0.101 4.248 4.350 -0.003 0.000 0.203 116 E C 0.687 177.403 176.600 0.193 0.000 1.072 116 E CA 0.755 57.198 56.400 0.071 0.000 0.885 116 E CB -0.369 29.336 29.700 0.009 0.000 0.813 116 E HN 0.552 nan 8.360 nan 0.000 0.556 117 I N -0.061 120.563 120.570 0.090 0.000 4.181 117 I HA 0.327 4.496 4.170 -0.003 0.000 0.331 117 I C 0.764 176.768 176.117 -0.188 0.000 1.312 117 I CA 0.715 62.027 61.300 0.020 0.000 1.146 117 I CB 1.472 39.459 38.000 -0.022 0.000 1.074 117 I HN 0.297 nan 8.210 nan 0.000 0.402 118 G N -0.804 107.750 108.800 -0.410 0.000 2.341 118 G HA2 0.323 4.282 3.960 -0.003 0.000 0.293 118 G HA3 0.323 4.282 3.960 -0.003 0.000 0.293 118 G C -1.788 172.803 174.900 -0.514 0.000 1.298 118 G CA -0.672 44.007 45.100 -0.702 0.000 0.868 118 G HN -0.222 nan 8.290 nan 0.000 0.540 119 V N 0.818 120.476 119.914 -0.426 0.000 2.398 119 V HA 0.525 4.643 4.120 -0.003 0.000 0.286 119 V C 0.051 176.057 176.094 -0.147 0.000 1.026 119 V CA -0.543 61.613 62.300 -0.239 0.000 0.868 119 V CB 1.476 33.201 31.823 -0.163 0.000 0.982 119 V HN 0.651 nan 8.190 nan 0.000 0.443 120 E N 2.866 123.001 120.200 -0.109 0.000 2.156 120 E HA 0.684 5.032 4.350 -0.003 0.000 0.279 120 E C 0.222 176.787 176.600 -0.059 0.000 0.965 120 E CA -0.084 56.269 56.400 -0.078 0.000 0.789 120 E CB 1.959 31.618 29.700 -0.070 0.000 1.098 120 E HN 1.011 nan 8.360 nan 0.000 0.397 121 G N 0.779 109.550 108.800 -0.047 0.000 2.326 121 G HA2 0.117 4.075 3.960 -0.003 0.000 0.413 121 G HA3 0.117 4.075 3.960 -0.003 0.000 0.413 121 G C -1.202 173.683 174.900 -0.025 0.000 1.444 121 G CA -0.878 44.201 45.100 -0.036 0.000 1.002 121 G HN 0.361 nan 8.290 nan 0.000 0.649 122 V N 0.112 120.016 119.914 -0.017 0.000 3.158 122 V HA 1.027 5.145 4.120 -0.003 0.000 0.315 122 V C 1.277 177.372 176.094 0.001 0.000 1.148 122 V CA 0.464 62.760 62.300 -0.007 0.000 1.042 122 V CB 0.967 32.786 31.823 -0.007 0.000 1.101 122 V HN 2.945 nan 8.190 nan 0.000 0.448 123 G N 1.232 110.038 108.800 0.010 0.000 2.796 123 G HA2 -0.085 3.873 3.960 -0.003 0.000 0.571 123 G HA3 -0.085 3.873 3.960 -0.003 0.000 0.571 123 G C -2.126 172.796 174.900 0.036 0.000 1.370 123 G CA -0.107 45.005 45.100 0.020 0.000 0.856 123 G HN 0.612 nan 8.290 nan 0.000 0.538 124 P HA -0.044 nan 4.420 nan 0.000 0.216 124 P C 2.080 179.451 177.300 0.119 0.000 1.150 124 P CA 1.771 64.917 63.100 0.077 0.000 0.843 124 P CB 0.016 31.761 31.700 0.075 0.000 0.787 125 V N 0.034 120.007 119.914 0.099 0.000 2.323 125 V HA -0.201 3.917 4.120 -0.003 0.000 0.244 125 V C 2.491 178.628 176.094 0.071 0.000 1.041 125 V CA 2.053 64.414 62.300 0.101 0.000 1.025 125 V CB -1.806 29.979 31.823 -0.063 0.000 0.656 125 V HN 0.095 nan 8.190 nan 0.000 0.451 126 A N -0.224 122.613 122.820 0.029 0.000 1.908 126 A HA -0.217 4.102 4.320 -0.003 0.000 0.218 126 A C 2.206 179.837 177.584 0.078 0.000 1.181 126 A CA 1.738 53.794 52.037 0.030 0.000 0.627 126 A CB -0.470 18.531 19.000 0.002 0.000 0.818 126 A HN 0.502 nan 8.150 nan 0.000 0.445 127 E N -0.450 119.800 120.200 0.084 0.000 2.085 127 E HA -0.221 4.127 4.350 -0.003 0.000 0.194 127 E C 2.149 178.835 176.600 0.142 0.000 0.994 127 E CA 1.577 58.033 56.400 0.093 0.000 0.801 127 E CB -0.327 29.419 29.700 0.077 0.000 0.743 127 E HN 0.570 nan 8.360 nan 0.000 0.453 128 R N 0.933 121.551 120.500 0.197 0.000 2.092 128 R HA -0.006 4.332 4.340 -0.003 0.000 0.231 128 R C 2.042 178.533 176.300 0.319 0.000 1.119 128 R CA 1.494 57.742 56.100 0.247 0.000 0.970 128 R CB -0.546 29.948 30.300 0.323 0.000 0.864 128 R HN 0.128 nan 8.270 nan 0.000 0.440 129 A N 0.628 123.660 122.820 0.354 0.000 1.898 129 A HA -0.114 4.205 4.320 -0.003 0.000 0.216 129 A C 1.933 179.760 177.584 0.405 0.000 1.181 129 A CA 1.514 53.806 52.037 0.425 0.000 0.620 129 A CB -0.364 18.833 19.000 0.327 0.000 0.819 129 A HN 0.365 nan 8.150 nan 0.000 0.442 130 K N -0.823 119.724 120.400 0.245 0.000 2.103 130 K HA -0.164 4.155 4.320 -0.003 0.000 0.207 130 K C 2.263 179.028 176.600 0.274 0.000 1.048 130 K CA 1.578 57.983 56.287 0.196 0.000 0.930 130 K CB -0.131 32.420 32.500 0.086 0.000 0.716 130 K HN 0.217 nan 8.250 nan 0.000 0.444 131 R N 0.872 121.515 120.500 0.239 0.000 2.075 131 R HA 0.000 4.339 4.340 -0.003 0.000 0.232 131 R C 2.161 178.617 176.300 0.259 0.000 1.126 131 R CA 0.837 57.060 56.100 0.205 0.000 0.963 131 R CB -0.514 29.872 30.300 0.144 0.000 0.858 131 R HN 0.158 nan 8.270 nan 0.000 0.435 132 L N -0.575 120.838 121.223 0.317 0.000 2.046 132 L HA -0.171 4.168 4.340 -0.003 0.000 0.208 132 L C 1.938 179.179 176.870 0.618 0.000 1.077 132 L CA 1.507 56.564 54.840 0.362 0.000 0.747 132 L CB -0.303 41.932 42.059 0.293 0.000 0.896 132 L HN 0.198 nan 8.230 nan 0.000 0.432 133 F N 1.239 121.516 119.950 0.545 0.000 2.095 133 F HA -0.293 4.232 4.527 -0.003 0.000 0.298 133 F C 2.367 178.358 175.800 0.319 0.000 1.104 133 F CA 2.087 60.344 58.000 0.428 0.000 1.232 133 F CB -0.025 39.075 39.000 0.167 0.000 0.987 133 F HN 0.123 nan 8.300 nan 0.000 0.475 134 E N -0.274 120.214 120.200 0.479 0.000 2.110 134 E HA -0.208 4.141 4.350 -0.003 0.000 0.193 134 E C 2.140 178.870 176.600 0.216 0.000 0.988 134 E CA 1.268 57.854 56.400 0.310 0.000 0.804 134 E CB -0.142 29.694 29.700 0.228 0.000 0.745 134 E HN 0.310 nan 8.360 nan 0.000 0.458 135 E N 0.039 120.361 120.200 0.204 0.000 2.085 135 E HA -0.179 4.169 4.350 -0.003 0.000 0.194 135 E C 1.851 178.484 176.600 0.056 0.000 0.994 135 E CA 0.962 57.412 56.400 0.084 0.000 0.801 135 E CB -0.264 29.443 29.700 0.011 0.000 0.743 135 E HN 0.284 nan 8.360 nan 0.000 0.453 136 F N 0.765 120.728 119.950 0.021 0.000 2.102 136 F HA -0.132 4.393 4.527 -0.003 0.000 0.298 136 F C 2.418 178.186 175.800 -0.054 0.000 1.105 136 F CA 0.853 58.830 58.000 -0.037 0.000 1.239 136 F CB -0.415 38.524 39.000 -0.101 0.000 0.991 136 F HN -0.027 nan 8.300 nan 0.000 0.474 137 L N -0.498 120.815 121.223 0.148 0.000 2.127 137 L HA -0.181 4.157 4.340 -0.003 0.000 0.211 137 L C 1.206 178.123 176.870 0.078 0.000 1.089 137 L CA 1.052 55.949 54.840 0.095 0.000 0.757 137 L CB -0.679 41.459 42.059 0.131 0.000 0.899 137 L HN 0.058 nan 8.230 nan 0.000 0.434 138 K N 0.000 120.443 120.400 0.072 0.000 2.780 138 K HA 0.000 4.318 4.320 -0.003 0.000 0.191 138 K CA 0.000 56.312 56.287 0.042 0.000 0.838 138 K CB 0.000 32.522 32.500 0.037 0.000 1.064 138 K HN 0.000 nan 8.250 nan 0.000 0.543