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 3kfx_1_A DATA FIRST_RESID 19 DATA SEQUENCE TRIKKISIEG NIAAGKSTFV NILKQLSEDW EVVPEPVARW SNVQSTXXXX DATA SEQUENCE XXXXXXXXNG GNVLQMMYEK PERWSFTFQT YACLSRIRAQ LASLNGKLKD DATA SEQUENCE AEKPVLFFER SVYSDRYIFA SNLYESESMN ETEWTIYQDW HDWMNNQFGQ DATA SEQUENCE SLELDGIIYL QATPETCLHR IYLRGRNEEQ GIPLEYLEKL HYKHESWLLH DATA SEQUENCE RTLKTNFDYL QEVPILTLDV NEDFKDKYES LVEKVKEFLS TL 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 19 T HA 0.000 nan 4.350 nan 0.000 0.228 19 T C 0.000 174.684 174.700 -0.027 0.000 1.109 19 T CA 0.000 62.090 62.100 -0.016 0.000 1.349 19 T CB 0.000 68.862 68.868 -0.009 0.000 0.612 20 R N 0.599 121.084 120.500 -0.026 0.000 2.310 20 R HA 0.349 4.684 4.340 -0.009 0.000 0.202 20 R C 0.440 176.713 176.300 -0.045 0.000 0.933 20 R CA -0.065 56.016 56.100 -0.032 0.000 1.054 20 R CB -0.444 29.842 30.300 -0.023 0.000 0.985 20 R HN 0.552 nan 8.270 nan 0.000 0.489 21 I N 3.014 123.556 120.570 -0.047 0.000 2.598 21 I HA -0.020 4.145 4.170 -0.009 0.000 0.284 21 I C 0.279 176.323 176.117 -0.121 0.000 1.140 21 I CA 0.068 61.322 61.300 -0.076 0.000 1.420 21 I CB 0.500 38.464 38.000 -0.060 0.000 1.387 21 I HN 0.007 nan 8.210 nan 0.000 0.553 22 K N 7.092 127.388 120.400 -0.173 0.000 2.322 22 K HA 0.265 4.579 4.320 -0.009 0.000 0.283 22 K C -0.477 175.914 176.600 -0.348 0.000 1.042 22 K CA -0.231 55.916 56.287 -0.234 0.000 0.958 22 K CB 0.686 33.026 32.500 -0.267 0.000 0.984 22 K HN 0.442 nan 8.250 nan 0.000 0.473 23 K N 3.206 123.407 120.400 -0.331 0.000 2.394 23 K HA 0.413 4.728 4.320 -0.009 0.000 0.260 23 K C -0.470 175.880 176.600 -0.418 0.000 0.967 23 K CA -0.538 55.435 56.287 -0.524 0.000 0.855 23 K CB 1.155 33.392 32.500 -0.438 0.000 1.101 23 K HN 0.290 nan 8.250 nan 0.000 0.433 24 I N 1.817 122.083 120.570 -0.507 0.000 2.389 24 I HA 0.208 4.373 4.170 -0.009 0.000 0.288 24 I C 0.116 176.210 176.117 -0.037 0.000 0.999 24 I CA -0.513 60.673 61.300 -0.189 0.000 1.129 24 I CB 1.514 39.414 38.000 -0.166 0.000 1.288 24 I HN 0.483 nan 8.210 nan 0.000 0.444 25 S N 6.493 122.281 115.700 0.147 0.000 2.513 25 S HA 0.554 5.019 4.470 -0.009 0.000 0.276 25 S C -0.234 174.538 174.600 0.287 0.000 1.254 25 S CA -0.570 57.812 58.200 0.302 0.000 1.053 25 S CB 0.378 63.808 63.200 0.383 0.000 0.958 25 S HN 0.294 nan 8.310 nan 0.000 0.491 26 I N 5.257 126.021 120.570 0.323 0.000 2.307 26 I HA 0.435 4.600 4.170 -0.009 0.000 0.289 26 I C 0.367 176.662 176.117 0.298 0.000 1.021 26 I CA -0.500 60.965 61.300 0.276 0.000 1.224 26 I CB 0.726 38.888 38.000 0.270 0.000 1.376 26 I HN 0.584 nan 8.210 nan 0.000 0.470 27 E N 4.119 124.487 120.200 0.280 0.000 2.221 27 E HA 0.865 5.210 4.350 -0.009 0.000 0.268 27 E C 0.056 176.871 176.600 0.359 0.000 0.933 27 E CA -0.711 55.911 56.400 0.371 0.000 0.809 27 E CB 3.109 33.010 29.700 0.335 0.000 1.190 27 E HN 0.794 nan 8.360 nan 0.000 0.406 28 G N 1.305 110.301 108.800 0.325 0.000 2.328 28 G HA2 0.012 3.967 3.960 -0.009 0.000 0.299 28 G HA3 0.012 3.967 3.960 -0.009 0.000 0.299 28 G C -0.903 173.936 174.900 -0.102 0.000 1.435 28 G CA -0.935 44.193 45.100 0.046 0.000 0.865 28 G HN 0.317 nan 8.290 nan 0.000 0.601 29 N N -0.589 117.980 118.700 -0.217 0.000 2.326 29 N HA 0.239 4.974 4.740 -0.009 0.000 0.239 29 N C 1.038 176.659 175.510 0.186 0.000 1.301 29 N CA -0.407 52.642 53.050 -0.001 0.000 0.909 29 N CB 0.314 38.812 38.487 0.017 0.000 1.156 29 N HN 0.468 nan 8.380 nan 0.000 0.462 30 I N 1.573 122.316 120.570 0.289 0.000 2.821 30 I HA -0.142 4.023 4.170 -0.009 0.000 0.294 30 I C 1.352 177.570 176.117 0.168 0.000 1.210 30 I CA 0.457 61.924 61.300 0.279 0.000 1.430 30 I CB -0.198 37.999 38.000 0.328 0.000 1.356 30 I HN 0.688 nan 8.210 nan 0.000 0.563 31 A N 4.473 127.379 122.820 0.142 0.000 2.816 31 A HA -0.279 4.036 4.320 -0.009 0.000 0.270 31 A C 1.797 179.416 177.584 0.058 0.000 1.413 31 A CA 1.064 53.153 52.037 0.087 0.000 0.866 31 A CB -1.774 17.262 19.000 0.059 0.000 1.032 31 A HN 1.094 nan 8.150 nan 0.000 0.642 32 A N -1.391 121.470 122.820 0.068 0.000 1.972 32 A HA 0.383 4.698 4.320 -0.009 0.000 0.219 32 A C 2.565 180.167 177.584 0.030 0.000 1.169 32 A CA 2.213 54.267 52.037 0.029 0.000 0.635 32 A CB -0.475 18.534 19.000 0.014 0.000 0.810 32 A HN 2.739 nan 8.150 nan 0.000 0.446 33 G N -1.756 107.088 108.800 0.073 0.000 2.148 33 G HA2 -0.125 3.830 3.960 -0.009 0.000 0.120 33 G HA3 -0.125 3.830 3.960 -0.009 0.000 0.120 33 G C 0.658 175.670 174.900 0.187 0.000 1.034 33 G CA 0.440 45.611 45.100 0.117 0.000 0.710 33 G HN 0.433 nan 8.290 nan 0.000 0.495 34 K N 0.574 121.074 120.400 0.166 0.000 2.025 34 K HA 0.033 4.348 4.320 -0.009 0.000 0.207 34 K C 2.569 179.298 176.600 0.216 0.000 1.049 34 K CA 1.601 58.008 56.287 0.200 0.000 0.933 34 K CB -0.212 32.405 32.500 0.196 0.000 0.714 34 K HN 0.229 nan 8.250 nan 0.000 0.438 35 S N 0.658 116.461 115.700 0.173 0.000 2.382 35 S HA -0.125 4.340 4.470 -0.009 0.000 0.228 35 S C 2.028 176.723 174.600 0.158 0.000 1.027 35 S CA 1.659 59.944 58.200 0.143 0.000 0.991 35 S CB -0.367 62.896 63.200 0.104 0.000 0.823 35 S HN 0.338 nan 8.310 nan 0.000 0.469 36 T N 1.712 116.386 114.554 0.200 0.000 2.652 36 T HA -0.082 4.263 4.350 -0.009 0.000 0.267 36 T C 1.434 176.311 174.700 0.294 0.000 1.039 36 T CA 1.297 63.545 62.100 0.247 0.000 1.153 36 T CB -0.453 68.605 68.868 0.317 0.000 0.863 36 T HN 0.368 nan 8.240 nan 0.000 0.428 37 F N 1.235 121.295 119.950 0.183 0.000 2.075 37 F HA -0.066 4.456 4.527 -0.009 0.000 0.297 37 F C 2.450 178.256 175.800 0.010 0.000 1.113 37 F CA 0.656 58.737 58.000 0.134 0.000 1.218 37 F CB -0.813 38.224 39.000 0.063 0.000 0.984 37 F HN -0.090 nan 8.300 nan 0.000 0.472 38 V N 0.720 120.656 119.914 0.037 0.000 2.407 38 V HA -0.309 3.805 4.120 -0.009 0.000 0.248 38 V C 2.023 178.054 176.094 -0.105 0.000 1.055 38 V CA 2.376 64.594 62.300 -0.136 0.000 1.049 38 V CB -0.619 31.218 31.823 0.024 0.000 0.662 38 V HN 0.364 nan 8.190 nan 0.000 0.455 39 N N -0.048 118.647 118.700 -0.008 0.000 2.244 39 N HA -0.026 4.708 4.740 -0.009 0.000 0.183 39 N C 1.584 177.078 175.510 -0.026 0.000 1.016 39 N CA 1.583 54.638 53.050 0.007 0.000 0.866 39 N CB -0.291 38.220 38.487 0.040 0.000 0.980 39 N HN 0.502 nan 8.380 nan 0.000 0.430 40 I N 0.457 120.990 120.570 -0.062 0.000 2.163 40 I HA -0.213 3.952 4.170 -0.009 0.000 0.240 40 I C 2.099 178.127 176.117 -0.149 0.000 1.081 40 I CA 0.683 61.926 61.300 -0.095 0.000 1.353 40 I CB -0.236 37.721 38.000 -0.071 0.000 1.054 40 I HN 0.063 nan 8.210 nan 0.000 0.407 41 L N 0.655 121.689 121.223 -0.315 0.000 1.997 41 L HA -0.343 3.992 4.340 -0.009 0.000 0.216 41 L C 2.663 179.585 176.870 0.085 0.000 1.074 41 L CA 1.752 56.450 54.840 -0.236 0.000 0.763 41 L CB -0.642 41.029 42.059 -0.646 0.000 0.890 41 L HN 0.252 nan 8.230 nan 0.000 0.434 42 K N -0.498 119.938 120.400 0.059 0.000 2.127 42 K HA -0.290 4.024 4.320 -0.009 0.000 0.212 42 K C 2.034 178.723 176.600 0.149 0.000 1.050 42 K CA 1.905 58.315 56.287 0.205 0.000 0.929 42 K CB 0.005 32.577 32.500 0.120 0.000 0.715 42 K HN 0.359 nan 8.250 nan 0.000 0.457 43 Q N 0.227 120.053 119.800 0.044 0.000 2.369 43 Q HA -0.063 4.272 4.340 -0.009 0.000 0.206 43 Q C 2.092 178.044 176.000 -0.080 0.000 0.963 43 Q CA 0.611 56.407 55.803 -0.013 0.000 0.894 43 Q CB -0.058 28.665 28.738 -0.026 0.000 0.965 43 Q HN 0.436 nan 8.270 nan 0.000 0.475 44 L N 0.755 121.906 121.223 -0.120 0.000 2.042 44 L HA -0.101 4.234 4.340 -0.009 0.000 0.210 44 L C 0.872 177.461 176.870 -0.468 0.000 1.076 44 L CA 1.182 55.840 54.840 -0.304 0.000 0.749 44 L CB -0.435 41.364 42.059 -0.432 0.000 0.893 44 L HN 0.167 nan 8.230 nan 0.000 0.432 45 S N -2.602 112.761 115.700 -0.561 0.000 2.564 45 S HA 0.291 4.756 4.470 -0.009 0.000 0.274 45 S C 0.168 174.639 174.600 -0.215 0.000 1.124 45 S CA -0.905 57.007 58.200 -0.480 0.000 0.869 45 S CB 1.891 64.630 63.200 -0.768 0.000 1.105 45 S HN 0.087 nan 8.310 nan 0.000 0.472 46 E N 0.284 120.409 120.200 -0.126 0.000 2.472 46 E HA -0.103 4.242 4.350 -0.009 0.000 0.200 46 E C 0.119 176.733 176.600 0.023 0.000 1.046 46 E CA 0.648 57.030 56.400 -0.030 0.000 0.871 46 E CB -0.128 29.554 29.700 -0.030 0.000 0.806 46 E HN 0.524 nan 8.360 nan 0.000 0.533 47 D N -0.644 119.758 120.400 0.003 0.000 2.355 47 D HA -0.041 4.594 4.640 -0.009 0.000 0.218 47 D C -0.397 176.150 176.300 0.412 0.000 1.004 47 D CA 0.452 54.539 54.000 0.145 0.000 0.880 47 D CB 0.145 41.021 40.800 0.127 0.000 0.911 47 D HN 0.127 nan 8.370 nan 0.000 0.528 48 W N 1.414 122.746 121.300 0.053 0.000 2.429 48 W HA 0.528 5.183 4.660 -0.007 0.000 0.314 48 W C 0.537 177.130 176.519 0.123 0.000 1.062 48 W CA -0.982 56.430 57.345 0.113 0.000 1.211 48 W CB 0.590 30.197 29.460 0.245 0.000 1.305 48 W HN -0.309 nan 8.180 nan 0.000 0.476 49 E N 0.705 121.087 120.200 0.304 0.000 2.339 49 E HA 0.774 5.118 4.350 -0.009 0.000 0.262 49 E C -1.436 175.324 176.600 0.266 0.000 0.934 49 E CA -0.761 55.777 56.400 0.230 0.000 0.802 49 E CB 2.325 32.111 29.700 0.143 0.000 1.275 49 E HN 0.075 nan 8.360 nan 0.000 0.427 50 V N 1.266 121.314 119.914 0.224 0.000 2.735 50 V HA 0.483 4.598 4.120 -0.009 0.000 0.310 50 V C -0.947 175.269 176.094 0.203 0.000 1.061 50 V CA -0.917 61.529 62.300 0.244 0.000 0.913 50 V CB 2.024 33.966 31.823 0.199 0.000 1.005 50 V HN 0.476 nan 8.190 nan 0.000 0.428 51 V N 5.640 125.710 119.914 0.260 0.000 2.304 51 V HA 0.371 4.486 4.120 -0.009 0.000 0.278 51 V C -2.202 173.973 176.094 0.135 0.000 1.018 51 V CA -1.575 60.835 62.300 0.183 0.000 0.814 51 V CB 1.361 33.306 31.823 0.203 0.000 1.021 51 V HN 0.736 nan 8.190 nan 0.000 0.440 52 P HA 0.235 nan 4.420 nan 0.000 0.274 52 P C -0.129 177.142 177.300 -0.049 0.000 1.237 52 P CA -0.393 62.723 63.100 0.028 0.000 0.793 52 P CB 1.026 32.724 31.700 -0.004 0.000 0.977 53 E N 1.884 122.039 120.200 -0.075 0.000 2.384 53 E HA 0.065 4.410 4.350 -0.009 0.000 0.266 53 E C -1.659 174.661 176.600 -0.467 0.000 1.012 53 E CA -1.313 54.949 56.400 -0.230 0.000 0.901 53 E CB -0.032 29.549 29.700 -0.198 0.000 0.967 53 E HN 0.326 nan 8.360 nan 0.000 0.435 54 P HA -0.007 nan 4.420 nan 0.000 0.220 54 P C 0.573 177.195 177.300 -1.129 0.000 1.806 54 P CA 0.153 62.847 63.100 -0.677 0.000 0.976 54 P CB 0.178 31.591 31.700 -0.478 0.000 1.952 55 V N 2.153 121.524 119.914 -0.906 0.000 2.515 55 V HA -0.238 3.877 4.120 -0.009 0.000 0.250 55 V C 2.203 178.114 176.094 -0.304 0.000 1.058 55 V CA 2.428 64.287 62.300 -0.736 0.000 1.064 55 V CB -0.804 30.841 31.823 -0.295 0.000 0.675 55 V HN 0.328 nan 8.190 nan 0.000 0.461 56 A N 0.503 123.182 122.820 -0.234 0.000 1.933 56 A HA -0.192 4.123 4.320 -0.009 0.000 0.218 56 A C 2.239 179.799 177.584 -0.039 0.000 1.175 56 A CA 1.649 53.631 52.037 -0.091 0.000 0.628 56 A CB -0.516 18.437 19.000 -0.078 0.000 0.814 56 A HN 0.558 nan 8.150 nan 0.000 0.444 57 R N -1.026 119.406 120.500 -0.113 0.000 2.148 57 R HA -0.141 4.194 4.340 -0.009 0.000 0.227 57 R C 1.790 178.282 176.300 0.321 0.000 1.103 57 R CA 1.139 57.271 56.100 0.053 0.000 0.983 57 R CB -0.505 29.788 30.300 -0.012 0.000 0.874 57 R HN 0.792 nan 8.270 nan 0.000 0.451 58 W N 1.108 122.479 121.300 0.117 0.000 2.418 58 W HA 0.014 4.669 4.660 -0.009 0.000 0.292 58 W C 2.182 178.804 176.519 0.172 0.000 1.213 58 W CA 0.907 58.370 57.345 0.196 0.000 1.283 58 W CB -1.140 28.453 29.460 0.221 0.000 1.119 58 W HN 0.121 nan 8.180 nan 0.000 0.542 59 S N -1.217 114.671 115.700 0.314 0.000 2.558 59 S HA 0.020 4.485 4.470 -0.009 0.000 0.217 59 S C 0.567 175.237 174.600 0.116 0.000 0.975 59 S CA 0.030 58.342 58.200 0.187 0.000 0.912 59 S CB -0.335 62.949 63.200 0.140 0.000 0.776 59 S HN 0.326 nan 8.310 nan 0.000 0.526 60 N N 1.068 119.841 118.700 0.121 0.000 2.640 60 N HA 0.244 4.979 4.740 -0.009 0.000 0.262 60 N C -1.547 174.017 175.510 0.090 0.000 1.174 60 N CA -0.205 52.890 53.050 0.076 0.000 0.791 60 N CB 1.660 40.176 38.487 0.048 0.000 1.279 60 N HN -0.030 nan 8.380 nan 0.000 0.535 61 V N 3.013 122.965 119.914 0.063 0.000 2.479 61 V HA 0.180 4.295 4.120 -0.009 0.000 0.281 61 V C 0.052 176.158 176.094 0.019 0.000 1.031 61 V CA 0.486 62.809 62.300 0.039 0.000 1.038 61 V CB 0.890 32.661 31.823 -0.085 0.000 0.981 61 V HN 0.662 nan 8.190 nan 0.000 0.478 62 Q N 2.592 122.426 119.800 0.056 0.000 2.426 62 Q HA 0.606 4.941 4.340 -0.009 0.000 0.278 62 Q C -0.138 175.900 176.000 0.063 0.000 1.007 62 Q CA -0.320 55.508 55.803 0.041 0.000 0.850 62 Q CB 2.026 30.788 28.738 0.040 0.000 1.427 62 Q HN 0.871 nan 8.270 nan 0.000 0.391 63 S N 0.769 116.493 115.700 0.040 0.000 2.580 63 S HA 0.606 5.071 4.470 -0.009 0.000 0.266 63 S C 0.636 175.266 174.600 0.051 0.000 1.354 63 S CA 1.080 59.308 58.200 0.048 0.000 1.008 63 S CB -0.286 62.932 63.200 0.031 0.000 0.898 63 S HN 1.136 nan 8.310 nan 0.000 0.555 78 G N 0.855 109.655 108.800 -0.001 0.000 2.531 78 G HA2 0.609 4.564 3.960 -0.009 0.000 0.281 78 G HA3 0.609 4.564 3.960 -0.009 0.000 0.281 78 G C 0.363 175.249 174.900 -0.024 0.000 1.382 78 G CA -0.282 44.810 45.100 -0.013 0.000 1.045 78 G HN 0.384 nan 8.290 nan 0.000 0.533 79 G N -0.863 107.906 108.800 -0.051 0.000 2.544 79 G HA2 0.311 4.266 3.960 -0.009 0.000 0.242 79 G HA3 0.311 4.266 3.960 -0.009 0.000 0.242 79 G C -0.120 174.748 174.900 -0.054 0.000 1.247 79 G CA -0.371 44.679 45.100 -0.082 0.000 0.840 79 G HN 0.475 nan 8.290 nan 0.000 0.578 80 N N 1.417 120.079 118.700 -0.063 0.000 2.699 80 N HA 0.097 4.832 4.740 -0.009 0.000 0.232 80 N C 0.934 176.417 175.510 -0.045 0.000 1.027 80 N CA -0.531 52.514 53.050 -0.008 0.000 0.920 80 N CB 1.413 39.904 38.487 0.006 0.000 1.148 80 N HN 0.157 nan 8.380 nan 0.000 0.509 81 V N 4.368 124.285 119.914 0.005 0.000 2.809 81 V HA -0.083 4.032 4.120 -0.009 0.000 0.256 81 V C 1.884 178.041 176.094 0.106 0.000 1.080 81 V CA 0.965 63.254 62.300 -0.019 0.000 1.102 81 V CB -0.353 31.471 31.823 0.001 0.000 0.705 81 V HN 0.562 nan 8.190 nan 0.000 0.475 82 L N 0.333 121.670 121.223 0.189 0.000 1.994 82 L HA -0.199 4.136 4.340 -0.009 0.000 0.208 82 L C 2.471 179.302 176.870 -0.065 0.000 1.071 82 L CA 2.690 57.535 54.840 0.009 0.000 0.745 82 L CB -0.900 41.307 42.059 0.248 0.000 0.892 82 L HN 0.454 nan 8.230 nan 0.000 0.431 83 Q N -1.261 118.567 119.800 0.046 0.000 2.096 83 Q HA -0.256 4.079 4.340 -0.009 0.000 0.204 83 Q C 2.218 178.216 176.000 -0.004 0.000 0.982 83 Q CA 2.316 58.154 55.803 0.058 0.000 0.850 83 Q CB -0.133 28.626 28.738 0.036 0.000 0.901 83 Q HN 0.544 nan 8.270 nan 0.000 0.422 84 M N -0.452 119.084 119.600 -0.106 0.000 2.117 84 M HA -0.206 4.269 4.480 -0.009 0.000 0.262 84 M C 2.326 178.638 176.300 0.019 0.000 1.065 84 M CA 1.307 56.504 55.300 -0.172 0.000 1.114 84 M CB -0.279 31.908 32.600 -0.690 0.000 1.361 84 M HN 0.376 nan 8.290 nan 0.000 0.408 85 M N -0.435 119.120 119.600 -0.074 0.000 2.086 85 M HA -0.227 4.248 4.480 -0.009 0.000 0.261 85 M C 1.974 178.180 176.300 -0.156 0.000 1.067 85 M CA 2.089 57.316 55.300 -0.121 0.000 1.116 85 M CB -0.523 31.783 32.600 -0.490 0.000 1.348 85 M HN 0.252 nan 8.290 nan 0.000 0.407 86 Y N 0.748 120.965 120.300 -0.137 0.000 2.181 86 Y HA -0.230 4.315 4.550 -0.008 0.000 0.288 86 Y C 2.384 178.240 175.900 -0.073 0.000 1.146 86 Y CA 1.600 59.615 58.100 -0.142 0.000 1.164 86 Y CB -0.159 38.206 38.460 -0.159 0.000 0.982 86 Y HN 0.401 nan 8.280 nan 0.000 0.515 87 E N 0.161 120.437 120.200 0.126 0.000 2.072 87 E HA -0.096 4.249 4.350 -0.009 0.000 0.190 87 E C 0.337 177.002 176.600 0.108 0.000 0.982 87 E CA 0.931 57.389 56.400 0.097 0.000 0.803 87 E CB 0.040 29.791 29.700 0.085 0.000 0.755 87 E HN 0.296 nan 8.360 nan 0.000 0.453 88 K N 0.711 121.209 120.400 0.164 0.000 2.842 88 K HA 0.157 4.472 4.320 -0.009 0.000 0.176 88 K C -2.258 174.427 176.600 0.142 0.000 1.080 88 K CA -1.144 55.242 56.287 0.164 0.000 0.954 88 K CB 1.688 34.338 32.500 0.249 0.000 1.203 88 K HN -0.050 nan 8.250 nan 0.000 0.611 89 P HA -0.172 nan 4.420 nan 0.000 0.221 89 P C 1.195 178.518 177.300 0.037 0.000 1.150 89 P CA 1.199 64.332 63.100 0.055 0.000 0.800 89 P CB 0.380 32.098 31.700 0.030 0.000 0.787 90 E N 0.671 120.875 120.200 0.006 0.000 2.274 90 E HA -0.162 4.183 4.350 -0.009 0.000 0.194 90 E C 2.090 178.638 176.600 -0.086 0.000 0.996 90 E CA 1.142 57.526 56.400 -0.026 0.000 0.840 90 E CB -0.893 28.787 29.700 -0.033 0.000 0.772 90 E HN 0.113 nan 8.360 nan 0.000 0.491 91 R N -1.591 118.816 120.500 -0.155 0.000 2.112 91 R HA 0.106 4.441 4.340 -0.009 0.000 0.216 91 R C 1.293 177.297 176.300 -0.493 0.000 1.080 91 R CA 1.353 57.193 56.100 -0.433 0.000 0.996 91 R CB -0.415 29.490 30.300 -0.658 0.000 0.902 91 R HN 0.592 nan 8.270 nan 0.000 0.449 92 W N -0.762 120.560 121.300 0.036 0.000 2.998 92 W HA 0.357 5.012 4.660 -0.009 0.000 0.336 92 W C 1.822 178.384 176.519 0.071 0.000 1.112 92 W CA -0.265 57.110 57.345 0.051 0.000 1.682 92 W CB 0.481 29.954 29.460 0.022 0.000 1.065 92 W HN -0.045 nan 8.180 nan 0.000 0.570 93 S N 1.083 116.919 115.700 0.227 0.000 2.359 93 S HA -0.266 4.199 4.470 -0.009 0.000 0.224 93 S C 1.540 176.256 174.600 0.194 0.000 1.035 93 S CA 1.733 60.032 58.200 0.164 0.000 1.018 93 S CB -0.668 62.589 63.200 0.094 0.000 0.876 93 S HN 0.370 nan 8.310 nan 0.000 0.448 94 F N 2.370 122.362 119.950 0.070 0.000 2.095 94 F HA -0.190 4.331 4.527 -0.011 0.000 0.298 94 F C 2.422 178.254 175.800 0.053 0.000 1.104 94 F CA 1.816 59.845 58.000 0.048 0.000 1.232 94 F CB -0.926 38.097 39.000 0.039 0.000 0.987 94 F HN 0.114 nan 8.300 nan 0.000 0.475 95 T N 0.909 115.619 114.554 0.260 0.000 2.674 95 T HA -0.239 4.106 4.350 -0.009 0.000 0.265 95 T C 1.646 176.339 174.700 -0.011 0.000 1.039 95 T CA 1.728 63.925 62.100 0.161 0.000 1.150 95 T CB -0.913 68.229 68.868 0.456 0.000 0.864 95 T HN 0.395 nan 8.240 nan 0.000 0.427 96 F N 2.174 122.103 119.950 -0.035 0.000 2.065 96 F HA -0.221 4.301 4.527 -0.008 0.000 0.298 96 F C 2.612 178.242 175.800 -0.283 0.000 1.112 96 F CA 1.534 59.438 58.000 -0.161 0.000 1.212 96 F CB -0.352 38.537 39.000 -0.185 0.000 0.975 96 F HN -0.001 nan 8.300 nan 0.000 0.476 97 Q N -0.086 119.622 119.800 -0.154 0.000 2.135 97 Q HA -0.167 4.168 4.340 -0.009 0.000 0.204 97 Q C 2.288 178.097 176.000 -0.318 0.000 0.981 97 Q CA 2.185 57.845 55.803 -0.239 0.000 0.856 97 Q CB -1.205 27.395 28.738 -0.230 0.000 0.902 97 Q HN 0.439 nan 8.270 nan 0.000 0.425 98 T N 0.423 114.658 114.554 -0.531 0.000 2.708 98 T HA -0.157 4.187 4.350 -0.009 0.000 0.266 98 T C 1.571 175.993 174.700 -0.465 0.000 1.037 98 T CA 1.265 62.861 62.100 -0.840 0.000 1.146 98 T CB -0.397 67.801 68.868 -1.117 0.000 0.865 98 T HN 0.275 nan 8.240 nan 0.000 0.435 99 Y N 2.006 121.997 120.300 -0.514 0.000 2.200 99 Y HA 0.073 4.617 4.550 -0.009 0.000 0.290 99 Y C 2.493 178.136 175.900 -0.428 0.000 1.137 99 Y CA 0.522 58.392 58.100 -0.384 0.000 1.163 99 Y CB -0.917 37.314 38.460 -0.381 0.000 0.988 99 Y HN 0.177 nan 8.280 nan 0.000 0.518 100 A N -1.021 121.244 122.820 -0.925 0.000 1.883 100 A HA -0.270 4.045 4.320 -0.009 0.000 0.217 100 A C 2.548 179.942 177.584 -0.316 0.000 1.186 100 A CA 1.824 53.206 52.037 -1.093 0.000 0.624 100 A CB -1.716 16.293 19.000 -1.652 0.000 0.822 100 A HN 0.643 nan 8.150 nan 0.000 0.444 101 C N -1.088 118.121 119.300 -0.152 0.000 2.446 101 C HA 0.014 4.469 4.460 -0.009 0.000 0.277 101 C C 2.569 177.644 174.990 0.141 0.000 1.275 101 C CA 1.043 60.128 59.018 0.112 0.000 1.727 101 C CB -1.472 26.497 27.740 0.382 0.000 2.010 101 C HN 0.651 nan 8.230 nan 0.000 0.486 102 L N 2.033 123.391 121.223 0.225 0.000 2.012 102 L HA -0.104 4.231 4.340 -0.009 0.000 0.210 102 L C 2.733 179.586 176.870 -0.028 0.000 1.073 102 L CA 3.077 58.026 54.840 0.182 0.000 0.748 102 L CB -0.795 41.437 42.059 0.287 0.000 0.891 102 L HN 0.516 nan 8.230 nan 0.000 0.431 103 S N -0.704 114.910 115.700 -0.143 0.000 2.402 103 S HA -0.238 4.227 4.470 -0.009 0.000 0.229 103 S C 2.214 176.764 174.600 -0.083 0.000 1.021 103 S CA 1.015 59.123 58.200 -0.153 0.000 0.974 103 S CB -0.732 62.318 63.200 -0.250 0.000 0.800 103 S HN 0.617 nan 8.310 nan 0.000 0.484 104 R N 1.064 121.546 120.500 -0.029 0.000 2.066 104 R HA 0.044 4.379 4.340 -0.009 0.000 0.232 104 R C 2.276 178.471 176.300 -0.176 0.000 1.131 104 R CA 1.659 57.716 56.100 -0.072 0.000 0.955 104 R CB -0.496 29.794 30.300 -0.016 0.000 0.851 104 R HN 0.501 nan 8.270 nan 0.000 0.432 105 I N 0.791 121.256 120.570 -0.176 0.000 2.208 105 I HA -0.304 3.861 4.170 -0.009 0.000 0.245 105 I C 2.892 178.845 176.117 -0.273 0.000 1.097 105 I CA 1.359 62.510 61.300 -0.249 0.000 1.363 105 I CB -0.380 37.467 38.000 -0.256 0.000 1.051 105 I HN 0.273 nan 8.210 nan 0.000 0.413 106 R N 1.319 121.687 120.500 -0.222 0.000 2.094 106 R HA -0.247 4.088 4.340 -0.009 0.000 0.239 106 R C 2.335 178.534 176.300 -0.170 0.000 1.137 106 R CA 2.063 58.045 56.100 -0.197 0.000 0.943 106 R CB -0.393 29.827 30.300 -0.133 0.000 0.850 106 R HN 0.368 nan 8.270 nan 0.000 0.433 107 A N 0.765 123.492 122.820 -0.155 0.000 1.902 107 A HA -0.192 4.123 4.320 -0.009 0.000 0.217 107 A C 2.128 179.626 177.584 -0.143 0.000 1.181 107 A CA 1.481 53.438 52.037 -0.132 0.000 0.623 107 A CB -0.441 18.482 19.000 -0.128 0.000 0.818 107 A HN 0.551 nan 8.150 nan 0.000 0.443 108 Q N -0.561 119.098 119.800 -0.235 0.000 2.083 108 Q HA -0.026 4.309 4.340 -0.009 0.000 0.198 108 Q C 2.139 178.059 176.000 -0.134 0.000 0.969 108 Q CA 1.218 56.838 55.803 -0.306 0.000 0.838 108 Q CB -0.284 28.034 28.738 -0.701 0.000 0.900 108 Q HN 0.656 nan 8.270 nan 0.000 0.436 109 L N 0.317 121.441 121.223 -0.165 0.000 2.046 109 L HA -0.199 4.136 4.340 -0.009 0.000 0.208 109 L C 2.542 179.364 176.870 -0.079 0.000 1.077 109 L CA 0.974 55.739 54.840 -0.125 0.000 0.747 109 L CB -0.613 41.312 42.059 -0.222 0.000 0.896 109 L HN 0.223 nan 8.230 nan 0.000 0.432 110 A N -0.850 121.918 122.820 -0.086 0.000 1.883 110 A HA -0.229 4.086 4.320 -0.009 0.000 0.217 110 A C 2.492 180.067 177.584 -0.016 0.000 1.186 110 A CA 2.239 54.244 52.037 -0.052 0.000 0.624 110 A CB -0.696 18.272 19.000 -0.055 0.000 0.822 110 A HN 0.360 nan 8.150 nan 0.000 0.444 111 S N -0.585 115.117 115.700 0.003 0.000 2.399 111 S HA -0.036 4.429 4.470 -0.009 0.000 0.231 111 S C 1.775 176.410 174.600 0.058 0.000 1.022 111 S CA 1.212 59.440 58.200 0.045 0.000 0.983 111 S CB -0.378 62.878 63.200 0.093 0.000 0.803 111 S HN 0.497 nan 8.310 nan 0.000 0.480 112 L N 1.374 122.632 121.223 0.058 0.000 2.072 112 L HA -0.093 4.242 4.340 -0.009 0.000 0.205 112 L C 2.837 179.720 176.870 0.022 0.000 1.079 112 L CA 1.365 56.235 54.840 0.051 0.000 0.752 112 L CB -1.032 41.062 42.059 0.057 0.000 0.906 112 L HN 0.499 nan 8.230 nan 0.000 0.436 113 N N -0.235 118.469 118.700 0.007 0.000 2.309 113 N HA -0.063 4.672 4.740 -0.009 0.000 0.182 113 N C 1.795 177.307 175.510 0.002 0.000 1.018 113 N CA 1.430 54.479 53.050 -0.002 0.000 0.876 113 N CB -0.641 37.836 38.487 -0.016 0.000 0.972 113 N HN 0.462 nan 8.380 nan 0.000 0.434 114 G N -0.689 108.115 108.800 0.007 0.000 2.834 114 G HA2 0.189 4.143 3.960 -0.009 0.000 0.198 114 G HA3 0.189 4.143 3.960 -0.009 0.000 0.198 114 G C 0.410 175.319 174.900 0.015 0.000 1.070 114 G CA -0.020 45.085 45.100 0.008 0.000 0.771 114 G HN 0.387 nan 8.290 nan 0.000 0.601 115 K N 0.648 121.062 120.400 0.023 0.000 2.090 115 K HA 0.598 4.913 4.320 -0.009 0.000 0.250 115 K C 1.082 177.701 176.600 0.031 0.000 1.004 115 K CA -0.684 55.622 56.287 0.031 0.000 0.919 115 K CB 1.561 34.088 32.500 0.044 0.000 1.045 115 K HN 0.167 nan 8.250 nan 0.000 0.471 116 L N -1.353 119.891 121.223 0.036 0.000 3.783 116 L HA -0.459 3.876 4.340 -0.009 0.000 0.053 116 L C 0.805 177.689 176.870 0.023 0.000 4.185 116 L CA 2.214 57.076 54.840 0.036 0.000 0.841 116 L CB -2.338 39.744 42.059 0.038 0.000 3.418 116 L HN 0.817 nan 8.230 nan 0.000 0.835 117 K N 1.097 121.507 120.400 0.016 0.000 2.403 117 K HA 0.175 4.490 4.320 -0.009 0.000 0.244 117 K C 0.633 177.239 176.600 0.009 0.000 1.095 117 K CA 2.435 58.727 56.287 0.010 0.000 1.146 117 K CB -2.274 30.231 32.500 0.007 0.000 0.784 117 K HN 1.811 nan 8.250 nan 0.000 0.504 118 D N -2.518 117.886 120.400 0.007 0.000 2.729 118 D HA 0.277 4.912 4.640 -0.009 0.000 0.188 118 D C 0.645 176.950 176.300 0.010 0.000 0.917 118 D CA 1.345 55.349 54.000 0.007 0.000 0.989 118 D CB -1.965 38.839 40.800 0.006 0.000 1.034 118 D HN 2.442 nan 8.370 nan 0.000 0.463 119 A N -0.528 122.301 122.820 0.015 0.000 2.287 119 A HA 0.646 4.961 4.320 -0.009 0.000 0.273 119 A C 1.263 178.858 177.584 0.019 0.000 1.091 119 A CA 0.867 52.917 52.037 0.021 0.000 0.817 119 A CB 0.838 19.860 19.000 0.037 0.000 1.069 119 A HN 0.380 nan 8.150 nan 0.000 0.492 120 E N 0.339 120.551 120.200 0.019 0.000 2.001 120 E HA -0.124 4.221 4.350 -0.009 0.000 0.195 120 E C -0.156 176.459 176.600 0.025 0.000 1.002 120 E CA 1.272 57.682 56.400 0.016 0.000 0.819 120 E CB -0.032 29.673 29.700 0.009 0.000 0.769 120 E HN 0.586 nan 8.360 nan 0.000 0.454 121 K N 1.203 121.632 120.400 0.048 0.000 2.679 121 K HA 0.284 4.599 4.320 -0.009 0.000 0.188 121 K C -2.550 174.111 176.600 0.101 0.000 1.055 121 K CA -1.578 54.748 56.287 0.064 0.000 1.006 121 K CB 1.812 34.363 32.500 0.084 0.000 1.317 121 K HN 0.084 nan 8.250 nan 0.000 0.584 122 P HA 0.011 nan 4.420 nan 0.000 0.267 122 P C -0.447 176.833 177.300 -0.034 0.000 1.205 122 P CA -0.180 62.950 63.100 0.050 0.000 0.765 122 P CB 1.063 32.769 31.700 0.010 0.000 0.828 123 V N 4.494 124.364 119.914 -0.073 0.000 2.656 123 V HA 0.358 4.473 4.120 -0.009 0.000 0.307 123 V C -0.130 175.696 176.094 -0.447 0.000 1.051 123 V CA -0.788 61.251 62.300 -0.435 0.000 0.893 123 V CB 2.052 33.313 31.823 -0.937 0.000 0.999 123 V HN 0.345 nan 8.190 nan 0.000 0.426 124 L N 4.754 125.656 121.223 -0.533 0.000 2.319 124 L HA 0.641 4.976 4.340 -0.009 0.000 0.281 124 L C -0.967 175.540 176.870 -0.606 0.000 1.005 124 L CA -0.125 54.477 54.840 -0.396 0.000 0.828 124 L CB 1.020 42.940 42.059 -0.232 0.000 1.227 124 L HN 0.478 nan 8.230 nan 0.000 0.415 125 F N 5.199 125.054 119.950 -0.158 0.000 2.411 125 F HA 0.401 4.923 4.527 -0.008 0.000 0.355 125 F C 0.054 175.923 175.800 0.114 0.000 1.117 125 F CA -0.112 57.826 58.000 -0.103 0.000 1.139 125 F CB 0.573 39.547 39.000 -0.043 0.000 1.120 125 F HN 0.271 nan 8.300 nan 0.000 0.493 126 F N 2.120 122.204 119.950 0.223 0.000 2.410 126 F HA 0.233 4.754 4.527 -0.011 0.000 0.349 126 F C 0.628 176.551 175.800 0.205 0.000 1.117 126 F CA -1.029 57.076 58.000 0.175 0.000 1.104 126 F CB 0.866 39.957 39.000 0.152 0.000 1.122 126 F HN 0.420 nan 8.300 nan 0.000 0.483 127 E N 5.579 125.997 120.200 0.362 0.000 2.029 127 E HA 0.163 4.508 4.350 -0.009 0.000 0.276 127 E C -0.220 176.552 176.600 0.286 0.000 1.163 127 E CA -0.066 56.502 56.400 0.280 0.000 0.909 127 E CB 0.407 30.221 29.700 0.190 0.000 1.046 127 E HN 0.570 nan 8.360 nan 0.000 0.406 128 R N 0.285 120.994 120.500 0.349 0.000 3.777 128 R HA -0.182 4.153 4.340 -0.009 0.000 0.525 128 R C -0.443 176.069 176.300 0.353 0.000 0.241 128 R CA 0.987 57.318 56.100 0.385 0.000 1.635 128 R CB -1.164 29.370 30.300 0.391 0.000 1.033 128 R HN 0.698 nan 8.270 nan 0.000 0.552 129 S N -1.614 114.294 115.700 0.347 0.000 2.685 129 S HA 0.500 4.965 4.470 -0.009 0.000 0.282 129 S C 0.908 175.552 174.600 0.073 0.000 1.159 129 S CA -0.465 57.870 58.200 0.225 0.000 0.833 129 S CB 1.853 65.312 63.200 0.432 0.000 1.151 129 S HN 0.923 nan 8.310 nan 0.000 0.485 130 V N -1.114 118.673 119.914 -0.212 0.000 2.720 130 V HA -0.080 4.035 4.120 -0.009 0.000 0.256 130 V C 1.655 177.714 176.094 -0.059 0.000 1.082 130 V CA 1.270 63.458 62.300 -0.188 0.000 1.101 130 V CB -1.842 29.716 31.823 -0.441 0.000 0.693 130 V HN 0.855 nan 8.190 nan 0.000 0.479 131 Y N 2.539 122.950 120.300 0.184 0.000 2.243 131 Y HA -0.053 4.490 4.550 -0.012 0.000 0.293 131 Y C 3.046 178.913 175.900 -0.054 0.000 1.124 131 Y CA 1.261 59.413 58.100 0.087 0.000 1.159 131 Y CB -0.682 37.760 38.460 -0.030 0.000 1.008 131 Y HN 0.388 nan 8.280 nan 0.000 0.527 132 S N -0.284 115.518 115.700 0.170 0.000 2.402 132 S HA -0.181 4.284 4.470 -0.009 0.000 0.229 132 S C 1.412 176.215 174.600 0.338 0.000 1.021 132 S CA 1.261 59.572 58.200 0.185 0.000 0.974 132 S CB -0.445 63.039 63.200 0.474 0.000 0.800 132 S HN 0.352 nan 8.310 nan 0.000 0.484 133 D N 1.859 122.456 120.400 0.329 0.000 2.116 133 D HA -0.142 4.493 4.640 -0.009 0.000 0.193 133 D C 2.098 178.564 176.300 0.277 0.000 0.998 133 D CA 1.485 55.682 54.000 0.328 0.000 0.836 133 D CB -0.249 40.726 40.800 0.291 0.000 0.951 133 D HN 0.550 nan 8.370 nan 0.000 0.449 134 R N -0.924 119.669 120.500 0.155 0.000 2.064 134 R HA -0.042 4.293 4.340 -0.009 0.000 0.221 134 R C 1.917 178.130 176.300 -0.145 0.000 1.136 134 R CA 0.722 56.795 56.100 -0.045 0.000 0.980 134 R CB -0.170 29.753 30.300 -0.628 0.000 0.876 134 R HN 0.183 nan 8.270 nan 0.000 0.437 135 Y N -0.144 120.144 120.300 -0.020 0.000 2.500 135 Y HA 0.179 4.722 4.550 -0.013 0.000 0.270 135 Y C 1.678 177.454 175.900 -0.208 0.000 1.134 135 Y CA -0.071 57.961 58.100 -0.114 0.000 1.293 135 Y CB 0.567 38.842 38.460 -0.308 0.000 1.063 135 Y HN 0.068 nan 8.280 nan 0.000 0.534 136 I N -2.229 118.268 120.570 -0.122 0.000 3.578 136 I HA -0.062 4.102 4.170 -0.009 0.000 0.238 136 I C 1.464 177.408 176.117 -0.288 0.000 1.080 136 I CA 0.753 61.872 61.300 -0.301 0.000 1.538 136 I CB -0.939 36.746 38.000 -0.526 0.000 1.477 136 I HN 0.043 nan 8.210 nan 0.000 0.464 137 F N 1.891 121.818 119.950 -0.038 0.000 2.098 137 F HA -0.012 4.509 4.527 -0.010 0.000 0.294 137 F C 2.794 178.535 175.800 -0.098 0.000 1.107 137 F CA 1.593 59.577 58.000 -0.026 0.000 1.234 137 F CB -0.782 38.252 39.000 0.057 0.000 1.002 137 F HN 0.015 nan 8.300 nan 0.000 0.472 138 A N -0.928 121.916 122.820 0.039 0.000 1.902 138 A HA -0.195 4.119 4.320 -0.009 0.000 0.217 138 A C 2.313 179.707 177.584 -0.318 0.000 1.181 138 A CA 1.942 53.867 52.037 -0.186 0.000 0.623 138 A CB -1.253 17.454 19.000 -0.487 0.000 0.818 138 A HN 0.336 nan 8.150 nan 0.000 0.443 139 S N -0.202 115.326 115.700 -0.286 0.000 2.359 139 S HA -0.247 4.218 4.470 -0.009 0.000 0.224 139 S C 1.942 176.337 174.600 -0.343 0.000 1.035 139 S CA 1.930 59.849 58.200 -0.468 0.000 1.018 139 S CB -0.615 62.509 63.200 -0.127 0.000 0.876 139 S HN 0.731 nan 8.310 nan 0.000 0.448 140 N N -0.023 118.542 118.700 -0.224 0.000 2.149 140 N HA -0.010 4.725 4.740 -0.009 0.000 0.188 140 N C 1.742 177.153 175.510 -0.165 0.000 1.019 140 N CA 1.287 54.221 53.050 -0.194 0.000 0.857 140 N CB -0.169 38.182 38.487 -0.226 0.000 0.997 140 N HN 0.385 nan 8.380 nan 0.000 0.426 141 L N -0.696 120.444 121.223 -0.138 0.000 2.056 141 L HA -0.185 4.150 4.340 -0.009 0.000 0.207 141 L C 2.108 178.894 176.870 -0.140 0.000 1.078 141 L CA 0.987 55.777 54.840 -0.082 0.000 0.749 141 L CB -0.566 41.473 42.059 -0.034 0.000 0.901 141 L HN 0.338 nan 8.230 nan 0.000 0.433 142 Y N 1.196 121.237 120.300 -0.432 0.000 2.145 142 Y HA -0.248 4.299 4.550 -0.006 0.000 0.286 142 Y C 2.397 178.081 175.900 -0.361 0.000 1.145 142 Y CA 1.616 59.401 58.100 -0.526 0.000 1.148 142 Y CB -0.253 37.457 38.460 -1.249 0.000 0.981 142 Y HN 0.188 nan 8.280 nan 0.000 0.507 143 E N -0.546 119.362 120.200 -0.487 0.000 2.153 143 E HA -0.154 4.191 4.350 -0.009 0.000 0.194 143 E C 1.891 178.313 176.600 -0.297 0.000 0.988 143 E CA 1.407 57.555 56.400 -0.420 0.000 0.811 143 E CB -0.169 29.393 29.700 -0.230 0.000 0.746 143 E HN 0.364 nan 8.360 nan 0.000 0.466 144 S N 0.198 115.775 115.700 -0.206 0.000 2.593 144 S HA 0.005 4.470 4.470 -0.009 0.000 0.217 144 S C -0.012 174.519 174.600 -0.115 0.000 0.966 144 S CA 0.078 58.209 58.200 -0.115 0.000 0.914 144 S CB 0.025 63.205 63.200 -0.033 0.000 0.776 144 S HN 0.260 nan 8.310 nan 0.000 0.523 145 E N 0.053 120.141 120.200 -0.187 0.000 2.791 145 E HA -0.182 4.163 4.350 -0.009 0.000 0.271 145 E C 0.494 177.057 176.600 -0.063 0.000 1.044 145 E CA 0.606 56.921 56.400 -0.141 0.000 0.814 145 E CB -1.985 27.646 29.700 -0.115 0.000 1.400 145 E HN 0.382 nan 8.360 nan 0.000 0.423 146 S N -0.765 114.909 115.700 -0.044 0.000 2.496 146 S HA 0.109 4.574 4.470 -0.009 0.000 0.224 146 S C 0.734 175.349 174.600 0.025 0.000 0.996 146 S CA 0.535 58.733 58.200 -0.002 0.000 0.927 146 S CB 0.230 63.442 63.200 0.020 0.000 0.774 146 S HN 0.217 nan 8.310 nan 0.000 0.524 147 M N 2.536 122.161 119.600 0.042 0.000 2.393 147 M HA 0.340 4.815 4.480 -0.009 0.000 0.316 147 M C -0.550 175.840 176.300 0.150 0.000 1.087 147 M CA -0.821 54.549 55.300 0.117 0.000 0.937 147 M CB 1.859 34.571 32.600 0.187 0.000 1.668 147 M HN 0.108 nan 8.290 nan 0.000 0.438 148 N N 1.443 120.222 118.700 0.132 0.000 2.366 148 N HA 0.151 4.886 4.740 -0.009 0.000 0.277 148 N C 0.401 176.078 175.510 0.278 0.000 1.275 148 N CA -0.235 52.907 53.050 0.153 0.000 0.964 148 N CB 0.459 38.983 38.487 0.063 0.000 1.167 148 N HN 0.455 nan 8.380 nan 0.000 0.568 149 E N -0.453 119.906 120.200 0.266 0.000 2.085 149 E HA -0.138 4.207 4.350 -0.009 0.000 0.194 149 E C 1.573 178.277 176.600 0.173 0.000 0.994 149 E CA 1.762 58.333 56.400 0.284 0.000 0.801 149 E CB -0.987 28.836 29.700 0.205 0.000 0.743 149 E HN 0.737 nan 8.360 nan 0.000 0.453 150 T N 1.606 116.219 114.554 0.097 0.000 2.708 150 T HA -0.131 4.214 4.350 -0.009 0.000 0.266 150 T C 1.806 176.518 174.700 0.021 0.000 1.037 150 T CA 1.421 63.539 62.100 0.030 0.000 1.146 150 T CB -0.187 68.669 68.868 -0.020 0.000 0.865 150 T HN 0.259 nan 8.240 nan 0.000 0.435 151 E N 0.073 120.281 120.200 0.014 0.000 2.085 151 E HA -0.159 4.186 4.350 -0.009 0.000 0.194 151 E C 1.974 178.772 176.600 0.330 0.000 0.994 151 E CA 1.010 57.413 56.400 0.003 0.000 0.801 151 E CB -0.200 29.516 29.700 0.027 0.000 0.743 151 E HN 0.635 nan 8.360 nan 0.000 0.453 152 W N 1.381 122.725 121.300 0.074 0.000 2.358 152 W HA -0.199 4.460 4.660 -0.001 0.000 0.303 152 W C 1.839 178.379 176.519 0.035 0.000 1.208 152 W CA 1.461 58.803 57.345 -0.005 0.000 1.274 152 W CB 0.024 29.258 29.460 -0.376 0.000 1.138 152 W HN 0.046 nan 8.180 nan 0.000 0.515 153 T N 1.574 116.121 114.554 -0.011 0.000 2.777 153 T HA -0.194 4.151 4.350 -0.009 0.000 0.266 153 T C 1.734 176.417 174.700 -0.028 0.000 1.040 153 T CA 1.824 63.845 62.100 -0.131 0.000 1.141 153 T CB -0.405 68.430 68.868 -0.055 0.000 0.868 153 T HN 0.126 nan 8.240 nan 0.000 0.444 154 I N -0.041 120.581 120.570 0.088 0.000 2.179 154 I HA -0.201 3.964 4.170 -0.009 0.000 0.242 154 I C 2.232 178.539 176.117 0.316 0.000 1.088 154 I CA 1.548 62.956 61.300 0.181 0.000 1.357 154 I CB -0.386 37.702 38.000 0.146 0.000 1.051 154 I HN 0.230 nan 8.210 nan 0.000 0.409 155 Y N 1.745 122.229 120.300 0.307 0.000 2.097 155 Y HA -0.356 4.190 4.550 -0.006 0.000 0.282 155 Y C 2.687 178.662 175.900 0.126 0.000 1.152 155 Y CA 1.926 60.160 58.100 0.223 0.000 1.136 155 Y CB -0.338 38.253 38.460 0.219 0.000 0.975 155 Y HN 0.182 nan 8.280 nan 0.000 0.498 156 Q N -0.524 119.222 119.800 -0.091 0.000 2.084 156 Q HA -0.231 4.104 4.340 -0.009 0.000 0.202 156 Q C 1.878 177.839 176.000 -0.066 0.000 0.978 156 Q CA 1.668 57.317 55.803 -0.257 0.000 0.844 156 Q CB -0.278 28.133 28.738 -0.545 0.000 0.898 156 Q HN 0.478 nan 8.270 nan 0.000 0.426 157 D N -0.216 120.185 120.400 0.001 0.000 2.097 157 D HA -0.179 4.456 4.640 -0.009 0.000 0.195 157 D C 1.370 177.766 176.300 0.160 0.000 0.989 157 D CA 0.943 54.980 54.000 0.063 0.000 0.827 157 D CB -0.206 40.629 40.800 0.058 0.000 0.966 157 D HN 0.325 nan 8.370 nan 0.000 0.456 158 W N 0.810 122.109 121.300 -0.003 0.000 2.317 158 W HA -0.230 4.427 4.660 -0.005 0.000 0.318 158 W C 2.530 179.058 176.519 0.016 0.000 1.227 158 W CA 2.163 59.526 57.345 0.029 0.000 1.269 158 W CB -0.641 28.803 29.460 -0.027 0.000 1.155 158 W HN 0.130 nan 8.180 nan 0.000 0.484 159 H N 0.138 119.212 119.070 0.006 0.000 2.321 159 H HA -0.157 4.393 4.556 -0.011 0.000 0.300 159 H C 1.705 176.986 175.328 -0.079 0.000 1.087 159 H CA 2.237 58.191 56.048 -0.156 0.000 1.319 159 H CB -0.448 29.198 29.762 -0.194 0.000 1.379 159 H HN 0.081 nan 8.280 nan 0.000 0.501 160 D N -0.102 120.388 120.400 0.149 0.000 2.116 160 D HA -0.188 4.447 4.640 -0.009 0.000 0.193 160 D C 2.065 178.365 176.300 0.001 0.000 0.998 160 D CA 1.099 55.153 54.000 0.089 0.000 0.836 160 D CB -0.760 40.066 40.800 0.045 0.000 0.951 160 D HN 0.462 nan 8.370 nan 0.000 0.449 161 W N 0.981 122.180 121.300 -0.168 0.000 2.408 161 W HA -0.094 4.554 4.660 -0.021 0.000 0.311 161 W C 2.267 178.578 176.519 -0.347 0.000 1.190 161 W CA 1.037 58.246 57.345 -0.228 0.000 1.321 161 W CB -0.279 29.062 29.460 -0.198 0.000 1.143 161 W HN -0.196 nan 8.180 nan 0.000 0.501 162 M N 0.795 120.103 119.600 -0.487 0.000 2.144 162 M HA -0.263 4.212 4.480 -0.009 0.000 0.260 162 M C 1.385 177.310 176.300 -0.625 0.000 1.067 162 M CA 1.644 56.526 55.300 -0.697 0.000 1.095 162 M CB -1.594 30.488 32.600 -0.863 0.000 1.365 162 M HN 0.168 nan 8.290 nan 0.000 0.406 163 N N 0.124 118.543 118.700 -0.467 0.000 2.415 163 N HA -0.044 4.691 4.740 -0.009 0.000 0.176 163 N C 1.579 176.936 175.510 -0.256 0.000 1.042 163 N CA 1.151 54.039 53.050 -0.269 0.000 0.902 163 N CB -0.613 37.826 38.487 -0.080 0.000 0.986 163 N HN 0.583 nan 8.380 nan 0.000 0.447 164 N N 1.657 120.130 118.700 -0.377 0.000 2.223 164 N HA -0.157 4.577 4.740 -0.009 0.000 0.185 164 N C 1.859 177.055 175.510 -0.523 0.000 1.016 164 N CA 1.018 53.853 53.050 -0.359 0.000 0.863 164 N CB -0.331 37.962 38.487 -0.323 0.000 0.983 164 N HN 0.215 nan 8.380 nan 0.000 0.429 165 Q N -0.806 118.433 119.800 -0.935 0.000 2.061 165 Q HA 0.118 4.453 4.340 -0.009 0.000 0.195 165 Q C 0.838 176.362 176.000 -0.795 0.000 0.967 165 Q CA 0.996 56.141 55.803 -1.097 0.000 0.829 165 Q CB -0.335 27.219 28.738 -1.972 0.000 0.900 165 Q HN 0.854 nan 8.270 nan 0.000 0.450 166 F N -0.221 119.548 119.950 -0.303 0.000 2.639 166 F HA 0.394 4.921 4.527 0.001 0.000 0.302 166 F C 1.840 177.546 175.800 -0.156 0.000 1.097 166 F CA -0.160 57.709 58.000 -0.218 0.000 1.294 166 F CB -0.016 38.837 39.000 -0.245 0.000 1.027 166 F HN 0.042 nan 8.300 nan 0.000 0.550 167 G N 0.503 109.270 108.800 -0.055 0.000 2.421 167 G HA2 -0.256 3.698 3.960 -0.009 0.000 0.216 167 G HA3 -0.256 3.698 3.960 -0.009 0.000 0.216 167 G C 1.689 176.599 174.900 0.017 0.000 1.171 167 G CA 1.382 46.502 45.100 0.033 0.000 0.775 167 G HN 0.386 nan 8.290 nan 0.000 0.543 168 Q N 0.417 120.200 119.800 -0.029 0.000 2.050 168 Q HA -0.088 4.247 4.340 -0.009 0.000 0.202 168 Q C 2.770 178.749 176.000 -0.035 0.000 0.980 168 Q CA 2.468 58.237 55.803 -0.057 0.000 0.840 168 Q CB -1.029 27.674 28.738 -0.059 0.000 0.898 168 Q HN 0.686 nan 8.270 nan 0.000 0.424 169 S N -0.936 114.768 115.700 0.006 0.000 2.461 169 S HA 0.091 4.556 4.470 -0.009 0.000 0.228 169 S C 1.605 176.243 174.600 0.063 0.000 1.005 169 S CA 0.813 59.029 58.200 0.026 0.000 0.942 169 S CB -0.074 63.149 63.200 0.039 0.000 0.776 169 S HN 0.596 nan 8.310 nan 0.000 0.514 170 L N 0.987 122.260 121.223 0.083 0.000 2.667 170 L HA 0.367 4.702 4.340 -0.009 0.000 0.232 170 L C 0.319 177.331 176.870 0.237 0.000 1.138 170 L CA -0.099 54.847 54.840 0.177 0.000 0.921 170 L CB -0.027 42.087 42.059 0.092 0.000 1.180 170 L HN 0.267 nan 8.230 nan 0.000 0.487 171 E N 1.483 121.740 120.200 0.096 0.000 2.414 171 E HA 0.146 4.491 4.350 -0.009 0.000 0.263 171 E C -0.425 176.287 176.600 0.186 0.000 1.000 171 E CA -0.035 56.388 56.400 0.038 0.000 0.914 171 E CB 0.908 30.348 29.700 -0.434 0.000 0.948 171 E HN 0.213 nan 8.360 nan 0.000 0.444 172 L N 3.225 124.717 121.223 0.449 0.000 2.371 172 L HA 0.084 4.419 4.340 -0.009 0.000 0.272 172 L C 0.990 177.988 176.870 0.214 0.000 1.124 172 L CA -0.295 54.731 54.840 0.310 0.000 0.816 172 L CB 0.666 42.940 42.059 0.359 0.000 1.129 172 L HN 0.594 nan 8.230 nan 0.000 0.448 173 D N 1.546 121.978 120.400 0.054 0.000 2.301 173 D HA 0.138 4.772 4.640 -0.009 0.000 0.206 173 D C 0.677 176.978 176.300 0.001 0.000 0.979 173 D CA 0.559 54.560 54.000 0.000 0.000 0.874 173 D CB 1.036 41.779 40.800 -0.096 0.000 0.968 173 D HN 0.703 nan 8.370 nan 0.000 0.510 174 G N 0.047 108.876 108.800 0.048 0.000 2.673 174 G HA2 0.564 4.519 3.960 -0.009 0.000 0.292 174 G HA3 0.564 4.519 3.960 -0.009 0.000 0.292 174 G C -1.623 173.406 174.900 0.215 0.000 1.450 174 G CA -0.638 44.569 45.100 0.178 0.000 0.837 174 G HN -0.024 nan 8.290 nan 0.000 0.505 175 I N 0.497 121.205 120.570 0.229 0.000 2.509 175 I HA 0.454 4.619 4.170 -0.009 0.000 0.293 175 I C -0.590 175.536 176.117 0.015 0.000 1.020 175 I CA -0.824 60.531 61.300 0.091 0.000 1.088 175 I CB 2.378 40.328 38.000 -0.084 0.000 1.267 175 I HN 0.231 nan 8.210 nan 0.000 0.430 176 I N 6.053 126.654 120.570 0.052 0.000 2.330 176 I HA 0.196 4.360 4.170 -0.009 0.000 0.289 176 I C -1.081 175.061 176.117 0.040 0.000 1.001 176 I CA -0.719 60.560 61.300 -0.035 0.000 1.193 176 I CB 1.040 39.062 38.000 0.035 0.000 1.345 176 I HN 0.423 nan 8.210 nan 0.000 0.461 177 Y N 7.995 128.183 120.300 -0.186 0.000 2.385 177 Y HA 0.477 5.023 4.550 -0.007 0.000 0.341 177 Y C -0.835 174.960 175.900 -0.175 0.000 0.965 177 Y CA -1.391 56.617 58.100 -0.152 0.000 1.180 177 Y CB 0.688 39.039 38.460 -0.181 0.000 1.139 177 Y HN 0.367 nan 8.280 nan 0.000 0.502 178 L N 6.997 128.139 121.223 -0.135 0.000 2.261 178 L HA 0.350 4.685 4.340 -0.009 0.000 0.289 178 L C 0.034 176.611 176.870 -0.489 0.000 1.059 178 L CA -0.241 54.394 54.840 -0.341 0.000 0.816 178 L CB 0.863 42.790 42.059 -0.220 0.000 1.191 178 L HN 0.546 nan 8.230 nan 0.000 0.431 179 Q N 2.935 122.354 119.800 -0.635 0.000 2.303 179 Q HA 0.684 5.019 4.340 -0.009 0.000 0.257 179 Q C -0.937 174.907 176.000 -0.260 0.000 0.941 179 Q CA -0.428 55.009 55.803 -0.609 0.000 0.931 179 Q CB 1.749 30.093 28.738 -0.657 0.000 1.215 179 Q HN 0.765 nan 8.270 nan 0.000 0.437 180 A N 2.415 125.155 122.820 -0.133 0.000 2.520 180 A HA 0.560 4.874 4.320 -0.009 0.000 0.298 180 A C -0.363 177.183 177.584 -0.065 0.000 1.051 180 A CA -0.713 51.277 52.037 -0.079 0.000 0.690 180 A CB 1.344 20.308 19.000 -0.060 0.000 1.281 180 A HN 0.770 nan 8.150 nan 0.000 0.402 181 T N 0.285 114.775 114.554 -0.107 0.000 2.856 181 T HA 0.358 4.702 4.350 -0.009 0.000 0.306 181 T C -1.755 172.823 174.700 -0.204 0.000 1.062 181 T CA -0.716 61.254 62.100 -0.217 0.000 1.083 181 T CB 0.411 69.185 68.868 -0.156 0.000 0.984 181 T HN 0.266 nan 8.240 nan 0.000 0.542 182 P HA -0.103 nan 4.420 nan 0.000 0.216 182 P C 1.299 178.552 177.300 -0.078 0.000 1.153 182 P CA 1.133 64.132 63.100 -0.167 0.000 0.858 182 P CB 0.043 31.620 31.700 -0.205 0.000 0.789 183 E N -1.207 118.943 120.200 -0.083 0.000 2.077 183 E HA -0.129 4.216 4.350 -0.009 0.000 0.193 183 E C 2.038 178.631 176.600 -0.012 0.000 0.989 183 E CA 1.612 57.985 56.400 -0.045 0.000 0.800 183 E CB -1.444 28.221 29.700 -0.059 0.000 0.746 183 E HN 0.206 nan 8.360 nan 0.000 0.452 184 T N 0.121 114.659 114.554 -0.028 0.000 2.684 184 T HA -0.207 4.138 4.350 -0.009 0.000 0.267 184 T C 2.044 176.775 174.700 0.051 0.000 1.036 184 T CA 1.428 63.533 62.100 0.010 0.000 1.148 184 T CB -0.641 68.213 68.868 -0.023 0.000 0.863 184 T HN 0.295 nan 8.240 nan 0.000 0.436 185 C N 0.873 120.186 119.300 0.021 0.000 2.413 185 C HA 0.002 4.457 4.460 -0.009 0.000 0.276 185 C C 2.629 177.655 174.990 0.060 0.000 1.248 185 C CA 0.219 59.261 59.018 0.040 0.000 1.742 185 C CB -1.392 26.372 27.740 0.040 0.000 2.017 185 C HN 0.463 nan 8.230 nan 0.000 0.481 186 L N 0.496 121.753 121.223 0.058 0.000 2.027 186 L HA -0.121 4.214 4.340 -0.009 0.000 0.206 186 L C 2.578 179.510 176.870 0.104 0.000 1.074 186 L CA 2.301 57.179 54.840 0.064 0.000 0.745 186 L CB -1.081 41.001 42.059 0.038 0.000 0.898 186 L HN 0.459 nan 8.230 nan 0.000 0.433 187 H N -0.148 118.928 119.070 0.011 0.000 2.319 187 H HA -0.173 4.378 4.556 -0.009 0.000 0.297 187 H C 2.339 177.715 175.328 0.079 0.000 1.097 187 H CA 2.294 58.365 56.048 0.037 0.000 1.285 187 H CB 0.018 29.780 29.762 -0.001 0.000 1.368 187 H HN 0.286 nan 8.280 nan 0.000 0.495 188 R N -0.444 120.037 120.500 -0.032 0.000 2.115 188 R HA -0.017 4.318 4.340 -0.009 0.000 0.226 188 R C 2.576 178.845 176.300 -0.051 0.000 1.100 188 R CA 1.231 57.270 56.100 -0.102 0.000 0.980 188 R CB -0.133 30.138 30.300 -0.047 0.000 0.875 188 R HN 0.383 nan 8.270 nan 0.000 0.445 189 I N -0.142 120.434 120.570 0.011 0.000 2.163 189 I HA -0.351 3.814 4.170 -0.009 0.000 0.243 189 I C 2.240 178.370 176.117 0.022 0.000 1.085 189 I CA 1.420 62.734 61.300 0.023 0.000 1.347 189 I CB -0.300 37.722 38.000 0.037 0.000 1.044 189 I HN 0.143 nan 8.210 nan 0.000 0.408 190 Y N 1.494 121.736 120.300 -0.096 0.000 2.114 190 Y HA -0.243 4.302 4.550 -0.009 0.000 0.284 190 Y C 2.331 178.150 175.900 -0.135 0.000 1.143 190 Y CA 1.602 59.639 58.100 -0.105 0.000 1.135 190 Y CB -0.389 38.014 38.460 -0.094 0.000 0.980 190 Y HN 0.003 nan 8.280 nan 0.000 0.499 191 L N -0.169 120.929 121.223 -0.208 0.000 2.013 191 L HA -0.298 4.037 4.340 -0.009 0.000 0.212 191 L C 2.704 179.449 176.870 -0.208 0.000 1.073 191 L CA 2.138 56.819 54.840 -0.264 0.000 0.753 191 L CB -0.658 41.243 42.059 -0.264 0.000 0.890 191 L HN 0.165 nan 8.230 nan 0.000 0.432 192 R N 0.267 120.683 120.500 -0.140 0.000 2.092 192 R HA -0.092 4.243 4.340 -0.009 0.000 0.231 192 R C 1.386 177.624 176.300 -0.104 0.000 1.119 192 R CA 1.133 57.179 56.100 -0.090 0.000 0.970 192 R CB -0.143 30.133 30.300 -0.039 0.000 0.864 192 R HN 0.446 nan 8.270 nan 0.000 0.440 193 G N 0.863 109.582 108.800 -0.135 0.000 2.147 193 G HA2 -0.346 3.609 3.960 -0.009 0.000 0.244 193 G HA3 -0.346 3.609 3.960 -0.009 0.000 0.244 193 G C -0.149 174.708 174.900 -0.072 0.000 1.005 193 G CA 0.330 45.347 45.100 -0.139 0.000 0.713 193 G HN 0.429 nan 8.290 nan 0.000 0.515 194 R N 0.255 120.731 120.500 -0.039 0.000 2.446 194 R HA 0.174 4.509 4.340 -0.009 0.000 0.325 194 R C 1.835 178.124 176.300 -0.019 0.000 0.997 194 R CA 0.573 56.667 56.100 -0.010 0.000 1.010 194 R CB -0.225 30.088 30.300 0.021 0.000 0.946 194 R HN 0.578 nan 8.270 nan 0.000 0.422 195 N N 2.862 121.554 118.700 -0.013 0.000 2.037 195 N HA -0.267 4.468 4.740 -0.009 0.000 0.196 195 N C 0.749 176.244 175.510 -0.024 0.000 1.034 195 N CA 1.891 54.932 53.050 -0.016 0.000 0.861 195 N CB 0.004 38.489 38.487 -0.004 0.000 1.039 195 N HN 0.592 nan 8.380 nan 0.000 0.427 196 E N 0.708 120.909 120.200 0.002 0.000 2.233 196 E HA -0.189 4.156 4.350 -0.009 0.000 0.199 196 E C 1.142 177.634 176.600 -0.180 0.000 1.004 196 E CA 1.097 57.503 56.400 0.010 0.000 0.819 196 E CB -0.063 29.726 29.700 0.148 0.000 0.738 196 E HN 0.526 nan 8.360 nan 0.000 0.478 197 E N -0.351 119.728 120.200 -0.201 0.000 2.472 197 E HA 0.017 4.361 4.350 -0.009 0.000 0.196 197 E C 1.377 177.829 176.600 -0.246 0.000 1.033 197 E CA -0.093 56.091 56.400 -0.361 0.000 0.886 197 E CB 0.299 29.894 29.700 -0.175 0.000 0.944 197 E HN 0.132 nan 8.360 nan 0.000 0.492 198 Q N -0.322 119.394 119.800 -0.141 0.000 2.364 198 Q HA -0.035 4.300 4.340 -0.009 0.000 0.207 198 Q C 1.849 177.803 176.000 -0.076 0.000 0.970 198 Q CA 1.063 56.830 55.803 -0.060 0.000 0.888 198 Q CB -0.032 28.702 28.738 -0.006 0.000 0.951 198 Q HN 0.303 nan 8.270 nan 0.000 0.469 199 G N -0.211 108.507 108.800 -0.138 0.000 3.088 199 G HA2 0.160 4.115 3.960 -0.009 0.000 0.217 199 G HA3 0.160 4.115 3.960 -0.009 0.000 0.217 199 G C 0.549 175.351 174.900 -0.164 0.000 1.159 199 G CA -0.392 44.634 45.100 -0.123 0.000 0.760 199 G HN 0.182 nan 8.290 nan 0.000 0.550 200 I N 2.999 123.423 120.570 -0.243 0.000 2.668 200 I HA 0.110 4.275 4.170 -0.009 0.000 0.285 200 I C -1.583 174.480 176.117 -0.089 0.000 1.168 200 I CA -1.312 59.841 61.300 -0.245 0.000 1.424 200 I CB 0.972 38.812 38.000 -0.267 0.000 1.377 200 I HN 0.034 nan 8.210 nan 0.000 0.560 201 P HA 0.080 nan 4.420 nan 0.000 0.281 201 P C 0.536 177.870 177.300 0.057 0.000 1.249 201 P CA -0.618 62.489 63.100 0.011 0.000 0.810 201 P CB 1.401 33.115 31.700 0.023 0.000 1.008 202 L N 2.027 123.269 121.223 0.032 0.000 2.051 202 L HA -0.245 4.090 4.340 -0.009 0.000 0.214 202 L C 2.142 179.032 176.870 0.035 0.000 1.076 202 L CA 2.096 56.952 54.840 0.027 0.000 0.758 202 L CB -1.047 41.014 42.059 0.003 0.000 0.890 202 L HN 0.433 nan 8.230 nan 0.000 0.433 203 E N -1.712 118.519 120.200 0.051 0.000 2.268 203 E HA -0.290 4.054 4.350 -0.009 0.000 0.195 203 E C 2.185 178.824 176.600 0.064 0.000 0.995 203 E CA 1.349 57.776 56.400 0.045 0.000 0.836 203 E CB -1.099 28.635 29.700 0.056 0.000 0.763 203 E HN 0.677 nan 8.360 nan 0.000 0.491 204 Y N 2.029 122.322 120.300 -0.011 0.000 2.163 204 Y HA -0.093 4.452 4.550 -0.008 0.000 0.288 204 Y C 2.289 178.184 175.900 -0.007 0.000 1.136 204 Y CA 1.417 59.521 58.100 0.007 0.000 1.147 204 Y CB -0.203 38.282 38.460 0.042 0.000 0.987 204 Y HN -0.103 nan 8.280 nan 0.000 0.509 205 L N -0.080 121.217 121.223 0.123 0.000 2.083 205 L HA -0.228 4.107 4.340 -0.009 0.000 0.209 205 L C 2.299 179.097 176.870 -0.120 0.000 1.083 205 L CA 1.741 56.596 54.840 0.025 0.000 0.752 205 L CB -0.621 41.476 42.059 0.063 0.000 0.899 205 L HN 0.281 nan 8.230 nan 0.000 0.433 206 E N 0.319 120.401 120.200 -0.195 0.000 2.058 206 E HA -0.249 4.095 4.350 -0.009 0.000 0.194 206 E C 2.221 178.352 176.600 -0.783 0.000 0.997 206 E CA 1.305 57.415 56.400 -0.483 0.000 0.801 206 E CB -0.021 29.461 29.700 -0.364 0.000 0.746 206 E HN 0.405 nan 8.360 nan 0.000 0.450 207 K N 0.413 120.560 120.400 -0.421 0.000 2.057 207 K HA -0.118 4.197 4.320 -0.009 0.000 0.207 207 K C 2.182 178.635 176.600 -0.244 0.000 1.049 207 K CA 0.921 57.043 56.287 -0.276 0.000 0.931 207 K CB -0.073 32.313 32.500 -0.190 0.000 0.714 207 K HN 0.110 nan 8.250 nan 0.000 0.440 208 L N -0.407 120.655 121.223 -0.269 0.000 2.109 208 L HA -0.175 4.160 4.340 -0.009 0.000 0.207 208 L C 2.512 179.437 176.870 0.092 0.000 1.086 208 L CA 1.151 55.889 54.840 -0.170 0.000 0.760 208 L CB -0.487 41.462 42.059 -0.184 0.000 0.910 208 L HN 0.274 nan 8.230 nan 0.000 0.437 209 H N -0.288 118.739 119.070 -0.072 0.000 2.290 209 H HA -0.236 4.315 4.556 -0.008 0.000 0.298 209 H C 2.152 177.565 175.328 0.141 0.000 1.087 209 H CA 2.151 58.212 56.048 0.021 0.000 1.291 209 H CB -0.339 29.347 29.762 -0.125 0.000 1.369 209 H HN 0.300 nan 8.280 nan 0.000 0.492 210 Y N 0.632 120.995 120.300 0.106 0.000 2.165 210 Y HA -0.217 4.328 4.550 -0.009 0.000 0.286 210 Y C 2.591 178.499 175.900 0.014 0.000 1.155 210 Y CA 0.839 58.965 58.100 0.043 0.000 1.164 210 Y CB -0.056 38.443 38.460 0.065 0.000 0.978 210 Y HN 0.177 nan 8.280 nan 0.000 0.513 211 K N -0.354 120.118 120.400 0.119 0.000 2.057 211 K HA -0.173 4.142 4.320 -0.009 0.000 0.206 211 K C 1.642 178.248 176.600 0.011 0.000 1.050 211 K CA 1.650 57.950 56.287 0.022 0.000 0.935 211 K CB -0.472 31.961 32.500 -0.112 0.000 0.715 211 K HN 0.482 nan 8.250 nan 0.000 0.439 212 H N 1.073 120.143 119.070 -0.000 0.000 2.319 212 H HA -0.078 4.474 4.556 -0.008 0.000 0.299 212 H C 2.182 177.395 175.328 -0.193 0.000 1.092 212 H CA 1.543 57.551 56.048 -0.067 0.000 1.302 212 H CB 0.178 29.907 29.762 -0.055 0.000 1.373 212 H HN 0.191 nan 8.280 nan 0.000 0.497 213 E N -0.130 120.067 120.200 -0.005 0.000 2.072 213 E HA -0.166 4.179 4.350 -0.009 0.000 0.191 213 E C 2.441 179.047 176.600 0.009 0.000 0.985 213 E CA 1.109 57.471 56.400 -0.063 0.000 0.801 213 E CB -0.370 29.308 29.700 -0.036 0.000 0.750 213 E HN 0.333 nan 8.360 nan 0.000 0.452 214 S N 0.201 116.003 115.700 0.171 0.000 2.382 214 S HA -0.156 4.309 4.470 -0.009 0.000 0.228 214 S C 1.671 176.378 174.600 0.177 0.000 1.027 214 S CA 1.154 59.486 58.200 0.221 0.000 0.991 214 S CB -0.242 63.059 63.200 0.169 0.000 0.823 214 S HN 0.432 nan 8.310 nan 0.000 0.469 215 W N 1.486 122.731 121.300 -0.093 0.000 2.408 215 W HA 0.205 4.859 4.660 -0.010 0.000 0.311 215 W C 1.685 178.103 176.519 -0.169 0.000 1.190 215 W CA 1.096 58.360 57.345 -0.136 0.000 1.321 215 W CB -0.593 28.763 29.460 -0.174 0.000 1.143 215 W HN 0.327 nan 8.180 nan 0.000 0.501 216 L N -0.432 120.597 121.223 -0.323 0.000 2.575 216 L HA 0.070 4.405 4.340 -0.009 0.000 0.228 216 L C 1.904 178.580 176.870 -0.323 0.000 1.075 216 L CA 0.017 54.501 54.840 -0.593 0.000 0.867 216 L CB -0.312 41.144 42.059 -1.004 0.000 1.097 216 L HN 0.013 nan 8.230 nan 0.000 0.485 217 L N -1.319 119.753 121.223 -0.252 0.000 2.356 217 L HA 0.118 4.453 4.340 -0.009 0.000 0.193 217 L C 2.466 179.189 176.870 -0.246 0.000 1.087 217 L CA 1.390 56.085 54.840 -0.241 0.000 0.817 217 L CB -0.408 41.461 42.059 -0.317 0.000 1.035 217 L HN 0.101 nan 8.230 nan 0.000 0.482 218 H N 0.903 119.973 119.070 -0.000 0.000 2.512 218 H HA 0.206 4.757 4.556 -0.009 0.000 0.279 218 H C 0.224 175.552 175.328 -0.001 0.000 0.999 218 H CA 0.557 56.608 56.048 0.005 0.000 1.283 218 H CB -0.026 29.744 29.762 0.013 0.000 1.421 218 H HN 0.277 nan 8.280 nan 0.000 0.554 219 R N 0.544 121.087 120.500 0.071 0.000 3.416 219 R HA -0.140 4.195 4.340 -0.009 0.000 0.263 219 R C 0.442 176.791 176.300 0.082 0.000 1.053 219 R CA 0.897 57.027 56.100 0.051 0.000 0.705 219 R CB -2.602 27.697 30.300 -0.001 0.000 1.124 219 R HN 0.511 nan 8.270 nan 0.000 0.444 220 T N -3.330 111.291 114.554 0.112 0.000 3.040 220 T HA 0.182 4.526 4.350 -0.009 0.000 0.250 220 T C 0.645 175.390 174.700 0.074 0.000 1.058 220 T CA -0.352 61.797 62.100 0.082 0.000 0.988 220 T CB 0.357 69.268 68.868 0.072 0.000 0.993 220 T HN 0.133 nan 8.240 nan 0.000 0.519 221 L N 2.860 124.144 121.223 0.102 0.000 2.283 221 L HA 0.414 4.748 4.340 -0.009 0.000 0.287 221 L C -0.375 176.497 176.870 0.003 0.000 1.073 221 L CA -0.208 54.669 54.840 0.062 0.000 0.822 221 L CB 0.314 42.416 42.059 0.071 0.000 1.186 221 L HN -0.108 nan 8.230 nan 0.000 0.436 222 K N 3.072 123.454 120.400 -0.030 0.000 2.201 222 K HA 0.476 4.791 4.320 -0.009 0.000 0.278 222 K C 0.166 176.647 176.600 -0.198 0.000 1.027 222 K CA -0.274 55.969 56.287 -0.074 0.000 0.909 222 K CB 1.433 33.922 32.500 -0.019 0.000 1.062 222 K HN 0.731 nan 8.250 nan 0.000 0.465 223 T N -1.759 112.621 114.554 -0.290 0.000 2.919 223 T HA 0.314 4.659 4.350 -0.009 0.000 0.282 223 T C 0.691 175.328 174.700 -0.105 0.000 1.020 223 T CA -0.793 61.023 62.100 -0.474 0.000 0.994 223 T CB 0.906 69.396 68.868 -0.629 0.000 1.180 223 T HN 0.433 nan 8.240 nan 0.000 0.566 224 N N -0.221 118.473 118.700 -0.011 0.000 2.421 224 N HA 0.140 4.875 4.740 -0.009 0.000 0.201 224 N C -1.110 174.077 175.510 -0.538 0.000 1.198 224 N CA 0.197 53.081 53.050 -0.277 0.000 0.838 224 N CB -0.112 38.143 38.487 -0.386 0.000 1.011 224 N HN 0.472 nan 8.380 nan 0.000 0.463 225 F N 0.089 120.065 119.950 0.042 0.000 2.676 225 F HA 0.291 4.821 4.527 0.005 0.000 0.371 225 F C 0.715 176.506 175.800 -0.015 0.000 1.141 225 F CA -1.034 57.020 58.000 0.090 0.000 1.133 225 F CB 1.134 40.211 39.000 0.128 0.000 1.376 225 F HN -0.200 nan 8.300 nan 0.000 0.491 226 D N 0.920 121.413 120.400 0.155 0.000 2.264 226 D HA -0.211 4.424 4.640 -0.009 0.000 0.208 226 D C 2.091 178.443 176.300 0.086 0.000 0.966 226 D CA 1.337 55.384 54.000 0.079 0.000 0.864 226 D CB -0.133 40.705 40.800 0.063 0.000 0.933 226 D HN 0.699 nan 8.370 nan 0.000 0.499 227 Y N 0.316 120.655 120.300 0.065 0.000 2.333 227 Y HA -0.057 4.485 4.550 -0.013 0.000 0.290 227 Y C 2.021 177.931 175.900 0.018 0.000 1.144 227 Y CA 0.682 58.808 58.100 0.043 0.000 1.228 227 Y CB -0.654 37.841 38.460 0.059 0.000 0.985 227 Y HN -0.101 nan 8.280 nan 0.000 0.542 228 L N 0.686 121.473 121.223 -0.727 0.000 2.093 228 L HA -0.224 4.111 4.340 -0.009 0.000 0.208 228 L C 3.130 179.828 176.870 -0.288 0.000 1.085 228 L CA 1.606 56.005 54.840 -0.735 0.000 0.755 228 L CB -1.084 40.583 42.059 -0.653 0.000 0.904 228 L HN 0.530 nan 8.230 nan 0.000 0.435 229 Q N -0.107 119.596 119.800 -0.161 0.000 2.308 229 Q HA -0.247 4.088 4.340 -0.009 0.000 0.209 229 Q C 1.798 177.764 176.000 -0.057 0.000 0.985 229 Q CA 1.774 57.531 55.803 -0.077 0.000 0.881 229 Q CB -0.579 28.136 28.738 -0.038 0.000 0.917 229 Q HN 0.561 nan 8.270 nan 0.000 0.443 230 E N -0.575 119.595 120.200 -0.049 0.000 2.385 230 E HA 0.098 4.443 4.350 -0.009 0.000 0.194 230 E C 0.078 176.674 176.600 -0.006 0.000 1.013 230 E CA 0.093 56.489 56.400 -0.008 0.000 0.866 230 E CB 0.456 30.177 29.700 0.035 0.000 0.832 230 E HN 0.472 nan 8.360 nan 0.000 0.500 231 V N 5.431 125.320 119.914 -0.043 0.000 2.470 231 V HA 0.064 4.179 4.120 -0.009 0.000 0.276 231 V C -1.939 174.160 176.094 0.010 0.000 1.040 231 V CA -1.152 61.142 62.300 -0.010 0.000 1.008 231 V CB 0.512 32.303 31.823 -0.054 0.000 0.990 231 V HN 0.047 nan 8.190 nan 0.000 0.477 232 P HA 0.315 nan 4.420 nan 0.000 0.271 232 P C -0.728 176.700 177.300 0.214 0.000 1.218 232 P CA -0.009 63.184 63.100 0.154 0.000 0.780 232 P CB 0.921 32.757 31.700 0.227 0.000 0.901 233 I N 2.200 122.817 120.570 0.078 0.000 2.436 233 I HA 0.281 4.446 4.170 -0.009 0.000 0.289 233 I C -0.226 175.728 176.117 -0.270 0.000 1.010 233 I CA -1.080 60.162 61.300 -0.098 0.000 1.098 233 I CB 1.981 39.883 38.000 -0.163 0.000 1.266 233 I HN 0.148 nan 8.210 nan 0.000 0.434 234 L N 6.203 127.054 121.223 -0.620 0.000 2.265 234 L HA 0.506 4.841 4.340 -0.009 0.000 0.289 234 L C -0.273 176.388 176.870 -0.348 0.000 1.033 234 L CA 0.375 54.827 54.840 -0.646 0.000 0.814 234 L CB 1.392 42.751 42.059 -1.167 0.000 1.203 234 L HN 0.518 nan 8.230 nan 0.000 0.423 235 T N 6.668 121.087 114.554 -0.225 0.000 2.744 235 T HA 0.549 4.894 4.350 -0.009 0.000 0.291 235 T C -0.262 174.293 174.700 -0.243 0.000 0.957 235 T CA -0.230 61.759 62.100 -0.185 0.000 1.002 235 T CB 0.456 69.260 68.868 -0.106 0.000 0.919 235 T HN 0.409 nan 8.240 nan 0.000 0.468 236 L N 3.106 124.140 121.223 -0.315 0.000 2.341 236 L HA 0.473 4.808 4.340 -0.009 0.000 0.278 236 L C -0.019 176.650 176.870 -0.336 0.000 1.005 236 L CA -1.128 53.517 54.840 -0.324 0.000 0.818 236 L CB 1.686 43.489 42.059 -0.427 0.000 1.259 236 L HN 0.562 nan 8.230 nan 0.000 0.418 237 D N 2.428 122.681 120.400 -0.245 0.000 2.325 237 D HA 0.257 4.892 4.640 -0.009 0.000 0.251 237 D C 0.440 176.642 176.300 -0.162 0.000 1.196 237 D CA -0.394 53.488 54.000 -0.196 0.000 0.866 237 D CB 1.495 42.219 40.800 -0.125 0.000 1.101 237 D HN 0.307 nan 8.370 nan 0.000 0.476 238 V N 1.456 121.280 119.914 -0.149 0.000 3.085 238 V HA 0.295 4.410 4.120 -0.009 0.000 0.345 238 V C 1.153 177.240 176.094 -0.011 0.000 1.397 238 V CA -0.519 61.749 62.300 -0.052 0.000 1.165 238 V CB -0.036 31.740 31.823 -0.078 0.000 1.153 238 V HN 0.428 nan 8.190 nan 0.000 0.495 239 N N 1.541 120.218 118.700 -0.039 0.000 2.223 239 N HA -0.058 4.677 4.740 -0.009 0.000 0.185 239 N C 0.717 176.214 175.510 -0.022 0.000 1.016 239 N CA 0.963 53.991 53.050 -0.036 0.000 0.863 239 N CB 0.128 38.588 38.487 -0.045 0.000 0.983 239 N HN 0.641 nan 8.380 nan 0.000 0.429 240 E N 1.491 121.696 120.200 0.008 0.000 2.373 240 E HA 0.014 4.359 4.350 -0.009 0.000 0.263 240 E C -0.215 176.383 176.600 -0.004 0.000 1.073 240 E CA -0.342 56.067 56.400 0.015 0.000 0.894 240 E CB 0.567 30.296 29.700 0.047 0.000 1.008 240 E HN 0.074 nan 8.360 nan 0.000 0.420 241 D N 1.443 121.828 120.400 -0.025 0.000 2.571 241 D HA -0.124 4.511 4.640 -0.009 0.000 0.231 241 D C 0.960 177.268 176.300 0.013 0.000 1.133 241 D CA 0.026 53.989 54.000 -0.060 0.000 0.862 241 D CB 0.321 41.128 40.800 0.012 0.000 1.179 241 D HN 0.269 nan 8.370 nan 0.000 0.474 242 F N 3.497 123.311 119.950 -0.225 0.000 2.546 242 F HA -0.031 4.491 4.527 -0.009 0.000 0.298 242 F C 1.861 177.543 175.800 -0.197 0.000 1.120 242 F CA 0.281 58.001 58.000 -0.467 0.000 1.456 242 F CB -1.361 36.963 39.000 -1.126 0.000 1.088 242 F HN 0.408 nan 8.300 nan 0.000 0.572 243 K N 0.095 120.658 120.400 0.272 0.000 2.218 243 K HA -0.176 4.139 4.320 -0.009 0.000 0.205 243 K C 0.791 177.449 176.600 0.097 0.000 1.046 243 K CA 1.793 58.151 56.287 0.118 0.000 0.933 243 K CB -0.363 32.201 32.500 0.107 0.000 0.728 243 K HN 0.244 nan 8.250 nan 0.000 0.454 244 D N 1.880 122.355 120.400 0.125 0.000 2.432 244 D HA -0.033 4.602 4.640 -0.009 0.000 0.270 244 D C 0.830 177.225 176.300 0.160 0.000 1.256 244 D CA 0.756 54.827 54.000 0.118 0.000 1.022 244 D CB -0.062 40.797 40.800 0.099 0.000 0.916 244 D HN 0.330 nan 8.370 nan 0.000 0.253 245 K N 0.073 120.590 120.400 0.196 0.000 2.596 245 K HA 0.102 4.417 4.320 -0.009 0.000 0.211 245 K C 1.021 177.768 176.600 0.245 0.000 1.046 245 K CA 0.054 56.447 56.287 0.178 0.000 1.202 245 K CB -0.108 32.459 32.500 0.111 0.000 0.925 245 K HN 0.074 nan 8.250 nan 0.000 0.486 246 Y N 2.089 122.455 120.300 0.111 0.000 2.242 246 Y HA -0.204 4.341 4.550 -0.008 0.000 0.291 246 Y C 3.007 178.989 175.900 0.137 0.000 1.137 246 Y CA 1.690 59.883 58.100 0.154 0.000 1.181 246 Y CB -0.584 37.993 38.460 0.195 0.000 0.989 246 Y HN 0.541 nan 8.280 nan 0.000 0.527 247 E N 0.286 120.604 120.200 0.197 0.000 2.048 247 E HA -0.301 4.043 4.350 -0.009 0.000 0.202 247 E C 2.316 178.964 176.600 0.080 0.000 1.021 247 E CA 2.398 58.865 56.400 0.113 0.000 0.825 247 E CB -1.423 28.328 29.700 0.086 0.000 0.756 247 E HN 0.586 nan 8.360 nan 0.000 0.454 248 S N 1.098 116.838 115.700 0.068 0.000 2.359 248 S HA -0.202 4.263 4.470 -0.009 0.000 0.223 248 S C 2.259 176.884 174.600 0.041 0.000 1.039 248 S CA 1.744 59.972 58.200 0.047 0.000 1.042 248 S CB -0.766 62.454 63.200 0.034 0.000 0.915 248 S HN 0.538 nan 8.310 nan 0.000 0.439 249 L N 1.007 122.237 121.223 0.012 0.000 2.021 249 L HA -0.137 4.198 4.340 -0.009 0.000 0.215 249 L C 2.793 179.755 176.870 0.154 0.000 1.074 249 L CA 1.610 56.450 54.840 0.001 0.000 0.760 249 L CB -0.994 40.961 42.059 -0.173 0.000 0.889 249 L HN 0.289 nan 8.230 nan 0.000 0.433 250 V N -0.369 119.630 119.914 0.141 0.000 2.307 250 V HA -0.266 3.849 4.120 -0.009 0.000 0.245 250 V C 2.439 178.604 176.094 0.119 0.000 1.045 250 V CA 1.863 64.220 62.300 0.095 0.000 1.024 250 V CB -0.427 31.395 31.823 -0.003 0.000 0.651 250 V HN 0.441 nan 8.190 nan 0.000 0.449 251 E N 0.350 120.609 120.200 0.099 0.000 2.085 251 E HA -0.322 4.023 4.350 -0.009 0.000 0.194 251 E C 2.222 178.898 176.600 0.128 0.000 0.994 251 E CA 1.845 58.307 56.400 0.104 0.000 0.801 251 E CB -0.120 29.624 29.700 0.073 0.000 0.743 251 E HN 0.558 nan 8.360 nan 0.000 0.453 252 K N -0.154 120.313 120.400 0.112 0.000 2.147 252 K HA -0.135 4.180 4.320 -0.009 0.000 0.205 252 K C 1.831 178.530 176.600 0.165 0.000 1.049 252 K CA 1.261 57.614 56.287 0.108 0.000 0.936 252 K CB 0.030 32.562 32.500 0.052 0.000 0.722 252 K HN 0.010 nan 8.250 nan 0.000 0.446 253 V N 1.462 121.495 119.914 0.198 0.000 2.270 253 V HA -0.214 3.901 4.120 -0.009 0.000 0.245 253 V C 2.403 178.688 176.094 0.318 0.000 1.043 253 V CA 1.922 64.383 62.300 0.268 0.000 1.014 253 V CB -0.520 31.450 31.823 0.246 0.000 0.645 253 V HN 0.415 nan 8.190 nan 0.000 0.447 254 K N -0.062 120.535 120.400 0.329 0.000 2.127 254 K HA -0.284 4.031 4.320 -0.009 0.000 0.208 254 K C 2.026 178.800 176.600 0.291 0.000 1.047 254 K CA 2.295 58.832 56.287 0.416 0.000 0.927 254 K CB -0.077 32.608 32.500 0.309 0.000 0.716 254 K HN 0.628 nan 8.250 nan 0.000 0.450 255 E N -0.847 119.488 120.200 0.225 0.000 2.190 255 E HA -0.100 4.245 4.350 -0.009 0.000 0.191 255 E C 1.768 178.479 176.600 0.185 0.000 0.978 255 E CA 0.430 56.934 56.400 0.173 0.000 0.839 255 E CB -0.167 29.614 29.700 0.136 0.000 0.787 255 E HN 0.307 nan 8.360 nan 0.000 0.473 256 F N 1.931 121.923 119.950 0.070 0.000 2.120 256 F HA -0.252 4.269 4.527 -0.009 0.000 0.300 256 F C 1.864 177.686 175.800 0.037 0.000 1.095 256 F CA 1.335 59.363 58.000 0.047 0.000 1.249 256 F CB 0.011 39.038 39.000 0.047 0.000 0.995 256 F HN -0.077 nan 8.300 nan 0.000 0.480 257 L N -0.481 120.727 121.223 -0.025 0.000 2.201 257 L HA -0.187 4.148 4.340 -0.009 0.000 0.212 257 L C 2.371 179.174 176.870 -0.112 0.000 1.105 257 L CA 1.048 55.792 54.840 -0.160 0.000 0.775 257 L CB -0.781 41.255 42.059 -0.039 0.000 0.913 257 L HN 0.085 nan 8.230 nan 0.000 0.440 258 S N -0.748 114.940 115.700 -0.019 0.000 2.423 258 S HA -0.142 4.323 4.470 -0.009 0.000 0.231 258 S C 2.045 176.611 174.600 -0.056 0.000 1.014 258 S CA 1.645 59.841 58.200 -0.006 0.000 0.965 258 S CB -0.355 62.869 63.200 0.040 0.000 0.785 258 S HN 0.645 nan 8.310 nan 0.000 0.495 259 T N 0.107 114.598 114.554 -0.105 0.000 3.118 259 T HA 0.254 4.599 4.350 -0.009 0.000 0.260 259 T C 0.560 175.156 174.700 -0.173 0.000 1.139 259 T CA 0.119 62.149 62.100 -0.117 0.000 1.085 259 T CB -0.418 68.389 68.868 -0.100 0.000 0.934 259 T HN 0.144 nan 8.240 nan 0.000 0.518 260 L N 0.000 121.084 121.223 -0.232 0.000 2.949 260 L HA 0.000 4.335 4.340 -0.009 0.000 0.249 260 L CA 0.000 54.702 54.840 -0.231 0.000 0.813 260 L CB 0.000 41.860 42.059 -0.332 0.000 0.961 260 L HN 0.000 nan 8.230 nan 0.000 0.502