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 3b77_1_E DATA FIRST_RESID 15 DATA SEQUENCE IGQVIHPDDF DKAAADDYVL HEDGEKIYFL IKSKTDEYCF TNLALVHLDG DATA SEQUENCE XXXXXSKRVL YRYPYAHYPI RHVXFETAGT VDLDVEIKFE IGGKHYSIDV DATA SEQUENCE DKKQLEHVKD LYKALLAIAE KQYEGQKXLE FANSSLNHSV TILGGLRQGX DATA SEQUENCE XNVPQTFKDL SQESFDWLQG HYYKWNQKDF GSFYEKYIN 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 15 I HA 0.000 nan 4.170 nan 0.000 0.288 15 I C 0.000 176.185 176.117 0.114 0.000 1.063 15 I CA 0.000 nan 61.300 nan 0.000 1.566 15 I CB 0.000 nan 38.000 nan 0.000 1.214 16 G N 0.644 109.533 108.800 0.149 0.000 2.716 16 G HA2 0.552 4.513 3.960 0.001 0.000 0.251 16 G HA3 0.552 4.513 3.960 0.001 0.000 0.251 16 G C -0.450 174.551 174.900 0.170 0.000 1.224 16 G CA 0.154 45.365 45.100 0.185 0.000 0.891 16 G HN 1.116 nan 8.290 nan 0.000 0.561 17 Q N -0.628 119.278 119.800 0.177 0.000 2.304 17 Q HA 0.317 4.657 4.340 0.001 0.000 0.270 17 Q C -0.628 175.462 176.000 0.149 0.000 1.035 17 Q CA -0.742 55.147 55.803 0.143 0.000 0.781 17 Q CB 2.140 30.944 28.738 0.109 0.000 1.261 17 Q HN 0.280 nan 8.270 nan 0.000 0.444 18 V N 4.183 124.166 119.914 0.114 0.000 2.479 18 V HA 0.070 4.190 4.120 0.001 0.000 0.281 18 V C 0.593 176.668 176.094 -0.032 0.000 1.031 18 V CA -0.041 62.273 62.300 0.025 0.000 1.038 18 V CB 0.052 31.833 31.823 -0.071 0.000 0.981 18 V HN 0.541 nan 8.190 nan 0.000 0.478 19 I N 4.380 124.965 120.570 0.025 0.000 2.532 19 I HA 0.246 4.416 4.170 0.001 0.000 0.292 19 I C 0.581 176.673 176.117 -0.041 0.000 1.014 19 I CA -0.244 61.096 61.300 0.067 0.000 1.340 19 I CB 0.509 38.633 38.000 0.207 0.000 1.422 19 I HN 0.622 nan 8.210 nan 0.000 0.528 20 H N 7.098 126.045 119.070 -0.204 0.000 2.652 20 H HA 0.128 4.685 4.556 0.001 0.000 0.349 20 H C -1.702 173.188 175.328 -0.730 0.000 1.099 20 H CA -1.260 54.576 56.048 -0.353 0.000 1.417 20 H CB 1.828 31.448 29.762 -0.237 0.000 1.457 20 H HN 0.247 nan 8.280 nan 0.000 0.568 21 P HA -0.195 nan 4.420 nan 0.000 0.218 21 P C 0.804 177.557 177.300 -0.912 0.000 1.154 21 P CA 1.476 63.569 63.100 -1.680 0.000 0.872 21 P CB 0.300 31.446 31.700 -0.923 0.000 0.790 22 D N -1.186 119.010 120.400 -0.340 0.000 2.263 22 D HA -0.106 4.534 4.640 0.001 0.000 0.208 22 D C 0.914 177.161 176.300 -0.089 0.000 0.971 22 D CA 1.044 54.987 54.000 -0.096 0.000 0.867 22 D CB -0.518 40.323 40.800 0.069 0.000 0.929 22 D HN 0.275 nan 8.370 nan 0.000 0.492 23 D N -0.746 119.580 120.400 -0.123 0.000 2.363 23 D HA 0.013 4.654 4.640 0.001 0.000 0.214 23 D C 1.301 177.664 176.300 0.105 0.000 1.093 23 D CA -0.162 53.831 54.000 -0.011 0.000 0.837 23 D CB 0.105 40.914 40.800 0.016 0.000 0.948 23 D HN 0.115 nan 8.370 nan 0.000 0.507 24 F N 2.375 122.329 119.950 0.007 0.000 2.146 24 F HA -0.127 4.401 4.527 0.001 0.000 0.298 24 F C 2.129 177.942 175.800 0.021 0.000 1.096 24 F CA 0.875 58.882 58.000 0.010 0.000 1.275 24 F CB -0.910 38.088 39.000 -0.005 0.000 1.008 24 F HN 0.038 nan 8.300 nan 0.000 0.480 25 D N 0.029 120.546 120.400 0.196 0.000 2.218 25 D HA -0.191 4.450 4.640 0.001 0.000 0.204 25 D C 1.510 177.849 176.300 0.065 0.000 0.976 25 D CA 1.211 55.266 54.000 0.092 0.000 0.853 25 D CB -0.839 39.978 40.800 0.028 0.000 0.939 25 D HN 0.243 nan 8.370 nan 0.000 0.481 26 K N 0.076 120.521 120.400 0.075 0.000 2.366 26 K HA 0.229 4.550 4.320 0.001 0.000 0.198 26 K C 0.935 177.577 176.600 0.070 0.000 1.044 26 K CA 0.536 56.857 56.287 0.056 0.000 0.973 26 K CB 0.148 32.677 32.500 0.048 0.000 0.767 26 K HN 0.193 nan 8.250 nan 0.000 0.475 27 A N 0.934 123.816 122.820 0.104 0.000 2.371 27 A HA 0.408 4.729 4.320 0.001 0.000 0.257 27 A C 1.317 178.952 177.584 0.085 0.000 1.089 27 A CA 0.282 52.382 52.037 0.105 0.000 0.794 27 A CB 0.552 19.634 19.000 0.138 0.000 1.029 27 A HN 0.239 nan 8.150 nan 0.000 0.488 28 A N 1.719 124.593 122.820 0.091 0.000 1.933 28 A HA 0.121 4.442 4.320 0.001 0.000 0.218 28 A C 2.242 179.939 177.584 0.187 0.000 1.175 28 A CA 2.267 54.373 52.037 0.115 0.000 0.628 28 A CB -0.871 18.199 19.000 0.117 0.000 0.814 28 A HN 1.677 nan 8.150 nan 0.000 0.444 29 A N -0.452 122.469 122.820 0.168 0.000 2.066 29 A HA -0.094 4.226 4.320 0.001 0.000 0.218 29 A C 1.712 179.388 177.584 0.153 0.000 1.157 29 A CA 1.786 53.951 52.037 0.212 0.000 0.670 29 A CB -0.575 18.482 19.000 0.095 0.000 0.804 29 A HN 0.541 nan 8.150 nan 0.000 0.453 30 D N 0.097 120.550 120.400 0.087 0.000 2.218 30 D HA -0.146 4.494 4.640 0.001 0.000 0.204 30 D C 1.135 177.477 176.300 0.069 0.000 0.976 30 D CA 1.256 55.316 54.000 0.101 0.000 0.853 30 D CB -0.073 40.810 40.800 0.137 0.000 0.939 30 D HN 0.351 nan 8.370 nan 0.000 0.481 31 D N -0.801 119.520 120.400 -0.132 0.000 2.218 31 D HA -0.167 4.473 4.640 0.001 0.000 0.204 31 D C 0.902 176.893 176.300 -0.515 0.000 0.976 31 D CA 0.903 54.665 54.000 -0.396 0.000 0.853 31 D CB -0.094 40.288 40.800 -0.697 0.000 0.939 31 D HN 0.495 nan 8.370 nan 0.000 0.481 32 Y N -0.204 120.084 120.300 -0.020 0.000 2.458 32 Y HA 0.196 4.746 4.550 0.001 0.000 0.256 32 Y C 0.693 176.523 175.900 -0.117 0.000 1.159 32 Y CA -0.324 57.737 58.100 -0.063 0.000 1.261 32 Y CB 0.311 38.725 38.460 -0.076 0.000 1.119 32 Y HN -0.307 nan 8.280 nan 0.000 0.524 33 V N 2.485 122.338 119.914 -0.102 0.000 2.583 33 V HA 0.037 4.158 4.120 0.001 0.000 0.287 33 V C 0.491 176.320 176.094 -0.441 0.000 1.051 33 V CA -0.707 61.422 62.300 -0.285 0.000 1.010 33 V CB 1.262 32.839 31.823 -0.410 0.000 0.988 33 V HN 0.204 nan 8.190 nan 0.000 0.478 34 L N 6.039 127.100 121.223 -0.271 0.000 2.376 34 L HA 0.180 4.521 4.340 0.001 0.000 0.250 34 L C 1.549 178.318 176.870 -0.170 0.000 1.335 34 L CA -0.261 54.479 54.840 -0.166 0.000 1.214 34 L CB -0.790 41.229 42.059 -0.066 0.000 1.395 34 L HN 0.762 nan 8.230 nan 0.000 0.424 35 H N 0.894 119.964 119.070 0.001 0.000 2.387 35 H HA -0.167 4.389 4.556 0.001 0.000 0.299 35 H C 1.555 176.886 175.328 0.005 0.000 1.099 35 H CA 1.488 57.537 56.048 0.002 0.000 1.315 35 H CB 0.169 29.926 29.762 -0.008 0.000 1.380 35 H HN 0.530 nan 8.280 nan 0.000 0.513 36 E N 0.658 120.924 120.200 0.110 0.000 2.160 36 E HA -0.134 4.217 4.350 0.001 0.000 0.195 36 E C 0.792 177.417 176.600 0.042 0.000 0.991 36 E CA 1.401 57.839 56.400 0.064 0.000 0.810 36 E CB -0.069 29.657 29.700 0.044 0.000 0.742 36 E HN 0.562 nan 8.360 nan 0.000 0.466 37 D N -1.242 119.176 120.400 0.029 0.000 2.427 37 D HA 0.245 4.885 4.640 0.001 0.000 0.224 37 D C 0.445 176.764 176.300 0.031 0.000 1.157 37 D CA 0.512 54.525 54.000 0.023 0.000 0.828 37 D CB 0.671 41.478 40.800 0.013 0.000 0.974 37 D HN 0.191 nan 8.370 nan 0.000 0.498 38 G N 1.321 110.150 108.800 0.047 0.000 2.179 38 G HA2 -0.358 3.603 3.960 0.001 0.000 0.257 38 G HA3 -0.358 3.603 3.960 0.001 0.000 0.257 38 G C 0.109 175.049 174.900 0.067 0.000 1.010 38 G CA -0.020 45.117 45.100 0.062 0.000 0.736 38 G HN 0.447 nan 8.290 nan 0.000 0.513 39 E N 0.110 120.328 120.200 0.031 0.000 2.360 39 E HA 0.473 4.824 4.350 0.001 0.000 0.269 39 E C 0.308 176.925 176.600 0.028 0.000 1.022 39 E CA -0.177 56.235 56.400 0.020 0.000 0.887 39 E CB 0.357 30.023 29.700 -0.058 0.000 0.990 39 E HN 0.364 nan 8.360 nan 0.000 0.426 40 K N 4.868 125.315 120.400 0.078 0.000 2.427 40 K HA 0.341 4.662 4.320 0.001 0.000 0.252 40 K C -1.044 175.534 176.600 -0.035 0.000 0.931 40 K CA -0.667 55.628 56.287 0.014 0.000 0.793 40 K CB 1.009 33.492 32.500 -0.028 0.000 1.211 40 K HN 0.483 nan 8.250 nan 0.000 0.426 41 I N 4.928 125.412 120.570 -0.144 0.000 2.416 41 I HA 0.112 4.283 4.170 0.001 0.000 0.288 41 I C -0.140 175.783 176.117 -0.323 0.000 1.051 41 I CA -0.234 60.903 61.300 -0.271 0.000 1.375 41 I CB 0.607 38.243 38.000 -0.606 0.000 1.407 41 I HN 0.779 nan 8.210 nan 0.000 0.516 42 Y N 4.985 125.192 120.300 -0.155 0.000 2.444 42 Y HA 0.341 4.892 4.550 0.001 0.000 0.252 42 Y C -0.054 175.917 175.900 0.119 0.000 1.091 42 Y CA -0.113 57.981 58.100 -0.009 0.000 1.276 42 Y CB 0.768 39.121 38.460 -0.177 0.000 1.170 42 Y HN 0.406 nan 8.280 nan 0.000 0.517 43 F N 0.483 120.396 119.950 -0.061 0.000 2.639 43 F HA 0.485 5.013 4.527 0.001 0.000 0.326 43 F C -2.130 173.730 175.800 0.100 0.000 1.150 43 F CA -1.347 56.705 58.000 0.086 0.000 1.057 43 F CB 1.342 40.371 39.000 0.048 0.000 1.300 43 F HN -0.339 nan 8.300 nan 0.000 0.486 44 L N 7.006 128.305 121.223 0.128 0.000 2.439 44 L HA 0.694 5.035 4.340 0.001 0.000 0.270 44 L C -1.653 175.395 176.870 0.297 0.000 0.972 44 L CA -0.533 54.431 54.840 0.207 0.000 0.836 44 L CB 1.669 43.739 42.059 0.017 0.000 1.255 44 L HN 0.492 nan 8.230 nan 0.000 0.404 45 I N 4.861 125.695 120.570 0.440 0.000 2.382 45 I HA 0.408 4.578 4.170 0.001 0.000 0.286 45 I C -0.333 176.027 176.117 0.405 0.000 1.002 45 I CA -0.574 60.987 61.300 0.436 0.000 1.135 45 I CB 1.513 39.843 38.000 0.550 0.000 1.288 45 I HN 0.545 nan 8.210 nan 0.000 0.448 46 K N 5.155 125.725 120.400 0.282 0.000 2.235 46 K HA 0.535 4.856 4.320 0.001 0.000 0.266 46 K C -0.423 176.306 176.600 0.214 0.000 0.980 46 K CA -0.280 56.139 56.287 0.221 0.000 0.849 46 K CB 1.605 34.200 32.500 0.158 0.000 1.098 46 K HN 0.657 nan 8.250 nan 0.000 0.445 47 S N 2.387 118.211 115.700 0.206 0.000 2.689 47 S HA 0.412 4.883 4.470 0.001 0.000 0.306 47 S C 1.186 175.857 174.600 0.118 0.000 1.104 47 S CA -0.078 58.230 58.200 0.180 0.000 0.973 47 S CB 1.568 64.915 63.200 0.244 0.000 1.121 47 S HN 0.671 nan 8.310 nan 0.000 0.523 48 K N 0.259 120.718 120.400 0.099 0.000 2.152 48 K HA -0.061 4.259 4.320 0.001 0.000 0.206 48 K C 2.010 178.644 176.600 0.056 0.000 1.048 48 K CA 2.540 58.868 56.287 0.070 0.000 0.933 48 K CB -1.839 30.697 32.500 0.061 0.000 0.721 48 K HN 0.944 nan 8.250 nan 0.000 0.447 49 T N -2.776 111.817 114.554 0.064 0.000 3.018 49 T HA 0.197 4.547 4.350 0.001 0.000 0.246 49 T C 0.002 174.711 174.700 0.015 0.000 1.026 49 T CA 0.239 62.363 62.100 0.041 0.000 1.081 49 T CB 0.210 69.108 68.868 0.050 0.000 0.970 49 T HN 0.386 nan 8.240 nan 0.000 0.475 50 D N 0.462 120.880 120.400 0.030 0.000 2.419 50 D HA 0.663 5.304 4.640 0.001 0.000 0.234 50 D C -1.043 175.189 176.300 -0.113 0.000 1.014 50 D CA -0.544 53.405 54.000 -0.086 0.000 0.919 50 D CB 2.063 42.787 40.800 -0.126 0.000 1.366 50 D HN 0.263 nan 8.370 nan 0.000 0.490 51 E N 0.498 120.565 120.200 -0.223 0.000 2.244 51 E HA 0.301 4.651 4.350 0.001 0.000 0.260 51 E C -1.456 175.081 176.600 -0.104 0.000 0.884 51 E CA -0.710 55.646 56.400 -0.073 0.000 0.777 51 E CB 0.885 30.581 29.700 -0.007 0.000 1.197 51 E HN 0.372 nan 8.360 nan 0.000 0.416 52 Y N 2.530 122.962 120.300 0.220 0.000 2.402 52 Y HA 0.337 4.888 4.550 0.001 0.000 0.332 52 Y C -0.291 175.612 175.900 0.004 0.000 0.960 52 Y CA -0.911 57.255 58.100 0.110 0.000 1.228 52 Y CB 1.208 39.777 38.460 0.183 0.000 1.120 52 Y HN 0.407 nan 8.280 nan 0.000 0.491 53 C N 6.270 125.548 119.300 -0.037 0.000 2.271 53 C HA 0.603 5.064 4.460 0.001 0.000 0.323 53 C C -0.751 174.123 174.990 -0.193 0.000 1.245 53 C CA -1.094 57.891 59.018 -0.055 0.000 1.548 53 C CB -1.658 26.050 27.740 -0.053 0.000 2.214 53 C HN 0.695 nan 8.230 nan 0.000 0.477 54 F N 5.066 125.041 119.950 0.041 0.000 2.391 54 F HA 0.464 4.991 4.527 0.001 0.000 0.359 54 F C 1.180 176.933 175.800 -0.079 0.000 1.122 54 F CA -0.069 57.933 58.000 0.002 0.000 1.120 54 F CB 1.404 40.373 39.000 -0.053 0.000 1.142 54 F HN 0.681 nan 8.300 nan 0.000 0.483 55 T N -1.156 113.489 114.554 0.152 0.000 2.919 55 T HA 0.218 4.568 4.350 0.001 0.000 0.282 55 T C 1.134 176.085 174.700 0.419 0.000 1.020 55 T CA -0.795 61.425 62.100 0.199 0.000 0.994 55 T CB 1.155 70.070 68.868 0.080 0.000 1.180 55 T HN 0.483 nan 8.240 nan 0.000 0.566 56 N N 0.471 119.459 118.700 0.479 0.000 2.453 56 N HA -0.040 4.700 4.740 0.001 0.000 0.183 56 N C 1.422 177.264 175.510 0.555 0.000 1.041 56 N CA 1.011 54.377 53.050 0.527 0.000 0.900 56 N CB -0.591 38.161 38.487 0.440 0.000 0.961 56 N HN 0.686 nan 8.380 nan 0.000 0.443 57 L N -1.677 119.713 121.223 0.279 0.000 2.642 57 L HA 0.545 4.886 4.340 0.001 0.000 0.233 57 L C 0.767 177.343 176.870 -0.490 0.000 1.077 57 L CA 0.087 54.965 54.840 0.064 0.000 0.879 57 L CB 0.236 42.316 42.059 0.033 0.000 1.151 57 L HN 0.240 nan 8.230 nan 0.000 0.495 58 A N 0.093 122.501 122.820 -0.687 0.000 2.564 58 A HA 0.598 4.919 4.320 0.001 0.000 0.291 58 A C -2.191 175.118 177.584 -0.459 0.000 1.102 58 A CA -0.484 51.060 52.037 -0.822 0.000 0.660 58 A CB 1.165 19.971 19.000 -0.323 0.000 1.283 58 A HN -0.084 nan 8.150 nan 0.000 0.430 59 L N 1.064 122.118 121.223 -0.283 0.000 2.265 59 L HA 0.695 5.035 4.340 0.001 0.000 0.289 59 L C -1.027 175.756 176.870 -0.145 0.000 1.033 59 L CA -0.263 54.445 54.840 -0.221 0.000 0.814 59 L CB 1.166 43.105 42.059 -0.200 0.000 1.203 59 L HN 0.446 nan 8.230 nan 0.000 0.423 60 V N 5.725 125.548 119.914 -0.152 0.000 2.370 60 V HA 0.369 4.489 4.120 0.001 0.000 0.279 60 V C -0.349 175.743 176.094 -0.003 0.000 1.029 60 V CA -0.511 61.736 62.300 -0.088 0.000 0.870 60 V CB 0.917 32.694 31.823 -0.077 0.000 0.984 60 V HN 0.821 nan 8.190 nan 0.000 0.451 61 H N 5.625 124.651 119.070 -0.073 0.000 2.727 61 H HA 0.497 5.053 4.556 0.001 0.000 0.330 61 H C -1.671 173.632 175.328 -0.042 0.000 0.986 61 H CA -1.046 54.991 56.048 -0.018 0.000 1.251 61 H CB 1.649 31.530 29.762 0.199 0.000 1.493 61 H HN 0.460 nan 8.280 nan 0.000 0.515 62 L N 5.385 126.426 121.223 -0.304 0.000 2.261 62 L HA 0.144 4.485 4.340 0.001 0.000 0.289 62 L C 0.172 176.707 176.870 -0.559 0.000 1.059 62 L CA -0.029 54.575 54.840 -0.393 0.000 0.816 62 L CB 0.840 42.762 42.059 -0.228 0.000 1.191 62 L HN 0.620 nan 8.230 nan 0.000 0.431 63 D N 2.094 122.157 120.400 -0.562 0.000 2.193 63 D HA 0.620 5.260 4.640 0.001 0.000 0.244 63 D C 0.064 176.272 176.300 -0.154 0.000 1.064 63 D CA -0.236 53.534 54.000 -0.383 0.000 0.845 63 D CB 1.802 42.488 40.800 -0.190 0.000 1.148 63 D HN 0.536 nan 8.370 nan 0.000 0.464 71 K N 3.030 123.410 120.400 -0.033 0.000 2.379 71 K HA 0.577 4.898 4.320 0.001 0.000 0.284 71 K C -0.276 176.279 176.600 -0.076 0.000 1.044 71 K CA -0.077 56.179 56.287 -0.051 0.000 0.974 71 K CB -0.117 32.351 32.500 -0.053 0.000 0.962 71 K HN 0.264 nan 8.250 nan 0.000 0.474 72 R N 1.669 122.108 120.500 -0.101 0.000 2.265 72 R HA 0.341 4.681 4.340 0.001 0.000 0.319 72 R C -0.724 175.442 176.300 -0.224 0.000 1.006 72 R CA -1.021 54.988 56.100 -0.150 0.000 0.880 72 R CB 1.168 31.377 30.300 -0.152 0.000 1.077 72 R HN 0.430 nan 8.270 nan 0.000 0.454 73 V N 3.643 123.395 119.914 -0.271 0.000 2.406 73 V HA 0.120 4.241 4.120 0.001 0.000 0.272 73 V C 0.333 176.069 176.094 -0.597 0.000 1.043 73 V CA -0.578 61.472 62.300 -0.417 0.000 0.915 73 V CB 1.443 33.016 31.823 -0.416 0.000 0.988 73 V HN 0.413 nan 8.190 nan 0.000 0.466 74 L N 7.660 128.515 121.223 -0.614 0.000 2.278 74 L HA 0.537 4.877 4.340 0.001 0.000 0.287 74 L C -0.806 175.685 176.870 -0.632 0.000 1.072 74 L CA -0.335 54.148 54.840 -0.594 0.000 0.819 74 L CB 0.119 41.795 42.059 -0.639 0.000 1.176 74 L HN 0.707 nan 8.230 nan 0.000 0.435 75 Y N 3.999 124.106 120.300 -0.322 0.000 2.377 75 Y HA 0.678 5.229 4.550 0.001 0.000 0.339 75 Y C 0.453 176.038 175.900 -0.524 0.000 1.011 75 Y CA -0.671 57.174 58.100 -0.425 0.000 1.093 75 Y CB 1.391 39.650 38.460 -0.335 0.000 1.201 75 Y HN 0.672 nan 8.280 nan 0.000 0.455 76 R N 2.727 122.923 120.500 -0.507 0.000 2.476 76 R HA 0.498 4.838 4.340 0.001 0.000 0.305 76 R C -2.325 173.609 176.300 -0.610 0.000 0.965 76 R CA -0.674 55.176 56.100 -0.416 0.000 0.867 76 R CB 0.724 30.899 30.300 -0.207 0.000 1.176 76 R HN 0.683 nan 8.270 nan 0.000 0.447 77 Y N 4.900 125.074 120.300 -0.209 0.000 2.686 77 Y HA 0.364 4.914 4.550 0.001 0.000 0.331 77 Y C -2.209 173.629 175.900 -0.104 0.000 0.996 77 Y CA -2.849 55.034 58.100 -0.361 0.000 1.293 77 Y CB 1.424 39.607 38.460 -0.461 0.000 1.092 77 Y HN 0.541 nan 8.280 nan 0.000 0.524 78 P HA -0.007 nan 4.420 nan 0.000 0.268 78 P C 0.209 177.614 177.300 0.175 0.000 1.204 78 P CA 0.174 63.319 63.100 0.076 0.000 0.768 78 P CB 0.714 32.536 31.700 0.204 0.000 0.842 79 Y N 2.465 122.875 120.300 0.183 0.000 2.128 79 Y HA -0.221 4.330 4.550 0.001 0.000 0.284 79 Y C 2.596 178.546 175.900 0.083 0.000 1.154 79 Y CA 1.689 59.847 58.100 0.097 0.000 1.149 79 Y CB -2.061 36.407 38.460 0.014 0.000 0.976 79 Y HN 0.386 nan 8.280 nan 0.000 0.505 80 A N -0.212 122.716 122.820 0.181 0.000 1.958 80 A HA -0.251 4.070 4.320 0.001 0.000 0.221 80 A C 1.721 179.165 177.584 -0.233 0.000 1.178 80 A CA 2.353 54.341 52.037 -0.081 0.000 0.642 80 A CB -0.757 18.075 19.000 -0.280 0.000 0.816 80 A HN 0.609 nan 8.150 nan 0.000 0.453 81 H N -4.047 115.074 119.070 0.085 0.000 2.750 81 H HA 0.213 4.770 4.556 0.001 0.000 0.263 81 H C -0.623 174.503 175.328 -0.337 0.000 0.964 81 H CA 0.180 56.151 56.048 -0.129 0.000 1.205 81 H CB 0.253 29.894 29.762 -0.202 0.000 1.454 81 H HN 0.576 nan 8.280 nan 0.000 0.503 82 Y N 1.556 121.973 120.300 0.196 0.000 2.526 82 Y HA 0.331 4.881 4.550 0.001 0.000 0.328 82 Y C -2.427 173.521 175.900 0.081 0.000 0.995 82 Y CA -2.771 55.414 58.100 0.142 0.000 1.304 82 Y CB 1.438 40.005 38.460 0.178 0.000 1.096 82 Y HN -0.047 nan 8.280 nan 0.000 0.499 83 P HA 0.133 nan 4.420 nan 0.000 0.271 83 P C -0.204 177.097 177.300 0.002 0.000 1.216 83 P CA 0.041 63.156 63.100 0.026 0.000 0.776 83 P CB 1.026 32.721 31.700 -0.008 0.000 0.881 84 I N 2.951 123.459 120.570 -0.102 0.000 2.352 84 I HA 0.263 4.434 4.170 0.001 0.000 0.290 84 I C 0.851 176.878 176.117 -0.150 0.000 1.036 84 I CA -0.069 61.154 61.300 -0.128 0.000 1.336 84 I CB 0.582 38.406 38.000 -0.295 0.000 1.407 84 I HN 0.127 nan 8.210 nan 0.000 0.497 85 R N 2.840 123.281 120.500 -0.099 0.000 2.837 85 R HA 0.445 4.785 4.340 0.001 0.000 0.271 85 R C -0.314 175.911 176.300 -0.125 0.000 0.993 85 R CA -1.025 54.939 56.100 -0.227 0.000 0.931 85 R CB 1.297 31.405 30.300 -0.320 0.000 1.206 85 R HN 0.804 nan 8.270 nan 0.000 0.474 86 H N -1.951 117.100 119.070 -0.032 0.000 2.756 86 H HA -0.136 4.421 4.556 0.001 0.000 0.315 86 H C 0.330 175.691 175.328 0.054 0.000 1.210 86 H CA 0.387 56.436 56.048 0.002 0.000 1.150 86 H CB -2.117 27.649 29.762 0.007 0.000 1.463 86 H HN 0.265 nan 8.280 nan 0.000 0.427 90 E N 2.886 122.528 120.200 -0.930 0.000 2.274 90 E HA 0.472 4.822 4.350 0.001 0.000 0.269 90 E C -1.087 174.996 176.600 -0.860 0.000 0.891 90 E CA -0.641 55.373 56.400 -0.643 0.000 0.784 90 E CB 1.742 31.235 29.700 -0.344 0.000 1.225 90 E HN 0.739 nan 8.360 nan 0.000 0.412 91 T N 0.703 114.945 114.554 -0.520 0.000 2.847 91 T HA 0.700 5.051 4.350 0.001 0.000 0.279 91 T C 0.384 174.968 174.700 -0.193 0.000 0.984 91 T CA -0.568 61.337 62.100 -0.324 0.000 0.988 91 T CB 1.477 70.276 68.868 -0.114 0.000 1.040 91 T HN 0.410 nan 8.240 nan 0.000 0.528 92 A N 0.510 123.266 122.820 -0.106 0.000 2.304 92 A HA 0.732 5.052 4.320 0.001 0.000 0.301 92 A C 0.840 178.398 177.584 -0.042 0.000 1.132 92 A CA -0.330 51.668 52.037 -0.065 0.000 0.819 92 A CB 0.157 19.140 19.000 -0.028 0.000 1.094 92 A HN 1.226 nan 8.150 nan 0.000 0.492 93 G N -0.626 108.152 108.800 -0.037 0.000 2.525 93 G HA2 0.464 4.425 3.960 0.001 0.000 0.287 93 G HA3 0.464 4.425 3.960 0.001 0.000 0.287 93 G C 1.026 175.918 174.900 -0.013 0.000 1.350 93 G CA 0.479 45.564 45.100 -0.024 0.000 1.039 93 G HN 1.106 nan 8.290 nan 0.000 0.513 94 T N -1.342 113.207 114.554 -0.008 0.000 2.821 94 T HA 0.024 4.375 4.350 0.001 0.000 0.267 94 T C 2.186 176.886 174.700 -0.002 0.000 1.046 94 T CA 2.135 64.234 62.100 -0.002 0.000 1.139 94 T CB -0.266 68.601 68.868 -0.002 0.000 0.871 94 T HN 0.207 nan 8.240 nan 0.000 0.454 95 V N 1.517 121.428 119.914 -0.005 0.000 2.719 95 V HA 0.040 4.161 4.120 0.001 0.000 0.252 95 V C 0.525 176.617 176.094 -0.003 0.000 1.065 95 V CA 0.324 62.622 62.300 -0.003 0.000 1.086 95 V CB -0.296 31.524 31.823 -0.006 0.000 0.700 95 V HN 0.535 nan 8.190 nan 0.000 0.467 96 D N 0.049 120.445 120.400 -0.008 0.000 2.341 96 D HA 0.260 4.901 4.640 0.001 0.000 0.245 96 D C 0.758 177.058 176.300 0.000 0.000 1.106 96 D CA -0.072 53.923 54.000 -0.009 0.000 0.905 96 D CB 2.139 42.925 40.800 -0.023 0.000 1.202 96 D HN 0.098 nan 8.370 nan 0.000 0.426 97 L N 0.530 121.757 121.223 0.006 0.000 2.590 97 L HA 0.057 4.398 4.340 0.001 0.000 0.227 97 L C 0.298 177.183 176.870 0.025 0.000 1.099 97 L CA 0.138 54.989 54.840 0.019 0.000 0.872 97 L CB 0.065 42.139 42.059 0.024 0.000 1.088 97 L HN 0.375 nan 8.230 nan 0.000 0.479 98 D N -0.117 120.289 120.400 0.011 0.000 2.490 98 D HA 0.437 5.078 4.640 0.001 0.000 0.232 98 D C -0.414 175.870 176.300 -0.027 0.000 1.053 98 D CA -0.600 53.408 54.000 0.013 0.000 0.914 98 D CB 2.106 42.918 40.800 0.020 0.000 1.431 98 D HN -0.173 nan 8.370 nan 0.000 0.483 99 V N -2.244 117.658 119.914 -0.021 0.000 2.581 99 V HA 0.677 4.797 4.120 0.001 0.000 0.303 99 V C -0.201 175.819 176.094 -0.123 0.000 1.041 99 V CA -0.800 61.420 62.300 -0.133 0.000 0.907 99 V CB 1.627 33.419 31.823 -0.052 0.000 0.994 99 V HN 0.736 nan 8.190 nan 0.000 0.442 100 E N 3.126 123.164 120.200 -0.269 0.000 2.176 100 E HA 0.553 4.904 4.350 0.001 0.000 0.267 100 E C -1.567 174.974 176.600 -0.099 0.000 0.893 100 E CA -0.825 55.492 56.400 -0.139 0.000 0.761 100 E CB 2.325 31.948 29.700 -0.129 0.000 1.133 100 E HN 0.900 nan 8.360 nan 0.000 0.409 101 I N 4.109 124.747 120.570 0.113 0.000 2.377 101 I HA 0.366 4.537 4.170 0.001 0.000 0.293 101 I C -1.003 175.235 176.117 0.203 0.000 0.987 101 I CA -0.460 61.009 61.300 0.283 0.000 1.185 101 I CB 0.673 38.882 38.000 0.349 0.000 1.341 101 I HN 0.452 nan 8.210 nan 0.000 0.455 102 K N 7.336 127.880 120.400 0.239 0.000 2.340 102 K HA 0.758 5.078 4.320 0.001 0.000 0.244 102 K C -1.491 175.288 176.600 0.299 0.000 0.973 102 K CA -0.542 55.821 56.287 0.127 0.000 0.828 102 K CB 2.395 34.945 32.500 0.084 0.000 1.226 102 K HN 0.538 nan 8.250 nan 0.000 0.437 103 F N -2.039 117.977 119.950 0.110 0.000 2.878 103 F HA 0.351 4.879 4.527 0.001 0.000 0.322 103 F C -1.681 174.132 175.800 0.021 0.000 1.154 103 F CA -1.209 56.824 58.000 0.055 0.000 0.896 103 F CB 1.020 40.028 39.000 0.013 0.000 1.313 103 F HN 0.332 nan 8.300 nan 0.000 0.451 104 E N 1.881 122.178 120.200 0.161 0.000 2.187 104 E HA 0.639 4.989 4.350 0.001 0.000 0.268 104 E C -1.458 175.229 176.600 0.145 0.000 0.896 104 E CA -0.878 55.514 56.400 -0.014 0.000 0.766 104 E CB 3.152 32.747 29.700 -0.175 0.000 1.142 104 E HN 0.685 nan 8.360 nan 0.000 0.408 105 I N 2.561 123.189 120.570 0.097 0.000 2.436 105 I HA 0.452 4.623 4.170 0.001 0.000 0.289 105 I C 0.643 176.734 176.117 -0.043 0.000 1.010 105 I CA 0.199 61.519 61.300 0.033 0.000 1.098 105 I CB 0.739 38.722 38.000 -0.027 0.000 1.266 105 I HN 0.783 nan 8.210 nan 0.000 0.434 106 G N 5.046 113.929 108.800 0.138 0.000 2.611 106 G HA2 -0.337 3.623 3.960 0.001 0.000 0.301 106 G HA3 -0.337 3.623 3.960 0.001 0.000 0.301 106 G C 0.762 175.712 174.900 0.083 0.000 1.233 106 G CA 0.405 45.645 45.100 0.233 0.000 0.993 106 G HN 1.106 nan 8.290 nan 0.000 0.553 107 G N 0.030 108.873 108.800 0.072 0.000 2.887 107 G HA2 0.340 4.301 3.960 0.001 0.000 0.211 107 G HA3 0.340 4.301 3.960 0.001 0.000 0.211 107 G C 0.776 175.663 174.900 -0.021 0.000 1.152 107 G CA 1.081 46.199 45.100 0.030 0.000 0.769 107 G HN 0.725 nan 8.290 nan 0.000 0.541 108 K N 0.872 121.245 120.400 -0.045 0.000 2.412 108 K HA 0.144 4.464 4.320 0.001 0.000 0.281 108 K C -0.746 175.812 176.600 -0.070 0.000 1.027 108 K CA -0.399 55.852 56.287 -0.059 0.000 0.989 108 K CB 0.149 32.573 32.500 -0.126 0.000 0.935 108 K HN 0.229 nan 8.250 nan 0.000 0.475 109 H N 2.370 121.367 119.070 -0.121 0.000 2.620 109 H HA 0.156 4.712 4.556 0.001 0.000 0.313 109 H C -1.200 173.924 175.328 -0.340 0.000 1.075 109 H CA 0.300 56.255 56.048 -0.154 0.000 1.397 109 H CB 0.391 30.066 29.762 -0.146 0.000 1.446 109 H HN 0.392 nan 8.280 nan 0.000 0.493 110 Y N 1.283 121.345 120.300 -0.397 0.000 2.364 110 Y HA 0.364 4.914 4.550 0.001 0.000 0.340 110 Y C -0.132 175.468 175.900 -0.501 0.000 0.975 110 Y CA -0.470 57.273 58.100 -0.594 0.000 1.089 110 Y CB 2.084 39.820 38.460 -1.206 0.000 1.192 110 Y HN 0.478 nan 8.280 nan 0.000 0.454 111 S N 4.976 120.545 115.700 -0.218 0.000 2.776 111 S HA 0.629 5.099 4.470 0.001 0.000 0.284 111 S C -1.359 173.175 174.600 -0.110 0.000 1.160 111 S CA -0.454 57.667 58.200 -0.131 0.000 1.051 111 S CB -0.021 63.124 63.200 -0.091 0.000 1.037 111 S HN 0.558 nan 8.310 nan 0.000 0.485 112 I N 4.011 124.523 120.570 -0.098 0.000 2.382 112 I HA 0.363 4.534 4.170 0.001 0.000 0.286 112 I C -0.686 175.425 176.117 -0.011 0.000 1.002 112 I CA -0.732 60.487 61.300 -0.135 0.000 1.135 112 I CB 1.593 39.415 38.000 -0.296 0.000 1.288 112 I HN 0.460 nan 8.210 nan 0.000 0.448 113 D N 6.760 127.174 120.400 0.025 0.000 2.295 113 D HA 0.364 5.004 4.640 0.001 0.000 0.248 113 D C -0.392 175.966 176.300 0.097 0.000 1.154 113 D CA 0.068 54.098 54.000 0.050 0.000 0.857 113 D CB 2.296 43.121 40.800 0.043 0.000 1.117 113 D HN 0.070 nan 8.370 nan 0.000 0.468 114 V N 1.858 121.837 119.914 0.108 0.000 2.735 114 V HA 0.086 4.206 4.120 0.001 0.000 0.310 114 V C 0.118 176.289 176.094 0.129 0.000 1.061 114 V CA -1.113 61.277 62.300 0.151 0.000 0.913 114 V CB 2.280 34.229 31.823 0.211 0.000 1.005 114 V HN 0.400 nan 8.190 nan 0.000 0.428 115 D N 3.465 123.942 120.400 0.128 0.000 2.662 115 D HA -0.077 4.563 4.640 0.001 0.000 0.237 115 D C 1.484 177.855 176.300 0.118 0.000 1.154 115 D CA 0.429 54.494 54.000 0.109 0.000 0.861 115 D CB 0.864 41.729 40.800 0.107 0.000 1.146 115 D HN 0.766 nan 8.370 nan 0.000 0.518 116 K N 2.051 122.505 120.400 0.091 0.000 2.286 116 K HA -0.203 4.117 4.320 0.001 0.000 0.203 116 K C 1.688 178.350 176.600 0.103 0.000 1.045 116 K CA 0.695 57.037 56.287 0.091 0.000 0.935 116 K CB -0.077 32.456 32.500 0.056 0.000 0.737 116 K HN 0.079 nan 8.250 nan 0.000 0.460 117 K N 1.054 121.513 120.400 0.099 0.000 2.103 117 K HA -0.124 4.197 4.320 0.001 0.000 0.207 117 K C 1.647 178.331 176.600 0.140 0.000 1.048 117 K CA 1.902 58.249 56.287 0.101 0.000 0.930 117 K CB -0.402 32.151 32.500 0.089 0.000 0.716 117 K HN 0.582 nan 8.250 nan 0.000 0.444 118 Q N -0.054 119.856 119.800 0.183 0.000 2.228 118 Q HA 0.293 4.633 4.340 0.001 0.000 0.211 118 Q C 1.643 177.813 176.000 0.284 0.000 0.890 118 Q CA -0.162 55.815 55.803 0.290 0.000 0.953 118 Q CB -0.113 28.795 28.738 0.284 0.000 1.053 118 Q HN 0.333 nan 8.270 nan 0.000 0.471 119 L N 0.524 121.866 121.223 0.197 0.000 2.051 119 L HA -0.289 4.051 4.340 0.001 0.000 0.214 119 L C 1.961 178.901 176.870 0.118 0.000 1.076 119 L CA 1.619 56.573 54.840 0.191 0.000 0.758 119 L CB 0.134 42.290 42.059 0.162 0.000 0.890 119 L HN 0.219 nan 8.230 nan 0.000 0.433 120 E N -0.808 119.415 120.200 0.037 0.000 2.265 120 E HA -0.213 4.137 4.350 0.001 0.000 0.196 120 E C 1.747 178.282 176.600 -0.108 0.000 0.996 120 E CA 1.435 57.788 56.400 -0.078 0.000 0.832 120 E CB -0.022 29.588 29.700 -0.150 0.000 0.756 120 E HN 0.705 nan 8.360 nan 0.000 0.491 121 H N -2.030 117.136 119.070 0.159 0.000 2.399 121 H HA 0.075 4.632 4.556 0.001 0.000 0.300 121 H C 1.914 177.450 175.328 0.346 0.000 1.048 121 H CA 1.113 57.323 56.048 0.270 0.000 1.370 121 H CB 0.191 30.109 29.762 0.260 0.000 1.428 121 H HN -0.011 nan 8.280 nan 0.000 0.534 122 V N 2.054 122.199 119.914 0.385 0.000 2.490 122 V HA -0.256 3.864 4.120 0.001 0.000 0.250 122 V C 2.270 178.290 176.094 -0.123 0.000 1.061 122 V CA 2.032 64.450 62.300 0.196 0.000 1.064 122 V CB -0.492 31.509 31.823 0.297 0.000 0.670 122 V HN 0.527 nan 8.190 nan 0.000 0.461 123 K N 0.196 120.482 120.400 -0.190 0.000 2.148 123 K HA -0.194 4.126 4.320 0.001 0.000 0.204 123 K C 1.479 177.967 176.600 -0.187 0.000 1.050 123 K CA 1.888 57.949 56.287 -0.377 0.000 0.942 123 K CB -0.336 31.986 32.500 -0.297 0.000 0.724 123 K HN 0.348 nan 8.250 nan 0.000 0.446 124 D N 1.137 121.498 120.400 -0.065 0.000 2.224 124 D HA -0.106 4.535 4.640 0.001 0.000 0.205 124 D C 1.876 178.092 176.300 -0.140 0.000 0.965 124 D CA 0.639 54.629 54.000 -0.017 0.000 0.852 124 D CB -0.022 40.878 40.800 0.166 0.000 0.947 124 D HN 0.191 nan 8.370 nan 0.000 0.494 125 L N -0.014 121.028 121.223 -0.301 0.000 2.109 125 L HA -0.121 4.220 4.340 0.001 0.000 0.207 125 L C 2.180 178.777 176.870 -0.455 0.000 1.086 125 L CA 1.269 55.747 54.840 -0.602 0.000 0.760 125 L CB -0.667 40.710 42.059 -1.137 0.000 0.910 125 L HN -0.033 nan 8.230 nan 0.000 0.437 126 Y N 0.729 120.745 120.300 -0.474 0.000 2.097 126 Y HA -0.305 4.245 4.550 0.001 0.000 0.282 126 Y C 2.404 178.033 175.900 -0.453 0.000 1.152 126 Y CA 2.278 60.121 58.100 -0.428 0.000 1.136 126 Y CB -0.263 37.879 38.460 -0.529 0.000 0.975 126 Y HN 0.165 nan 8.280 nan 0.000 0.498 127 K N -0.035 120.016 120.400 -0.582 0.000 2.063 127 K HA -0.174 4.146 4.320 0.001 0.000 0.208 127 K C 2.371 178.351 176.600 -1.032 0.000 1.048 127 K CA 1.251 56.986 56.287 -0.919 0.000 0.928 127 K CB -0.465 31.387 32.500 -1.080 0.000 0.713 127 K HN 0.428 nan 8.250 nan 0.000 0.442 128 A N 1.601 123.977 122.820 -0.740 0.000 1.877 128 A HA -0.125 4.196 4.320 0.001 0.000 0.216 128 A C 2.156 179.380 177.584 -0.601 0.000 1.186 128 A CA 1.238 52.983 52.037 -0.486 0.000 0.620 128 A CB -0.698 18.091 19.000 -0.352 0.000 0.822 128 A HN 0.155 nan 8.150 nan 0.000 0.443 129 L N -1.136 119.712 121.223 -0.624 0.000 2.131 129 L HA -0.165 4.175 4.340 0.001 0.000 0.210 129 L C 2.506 179.036 176.870 -0.567 0.000 1.092 129 L CA 0.742 55.205 54.840 -0.627 0.000 0.759 129 L CB -0.504 41.198 42.059 -0.596 0.000 0.903 129 L HN 0.358 nan 8.230 nan 0.000 0.435 130 L N -0.010 120.860 121.223 -0.589 0.000 2.093 130 L HA -0.106 4.235 4.340 0.001 0.000 0.208 130 L C 2.594 179.235 176.870 -0.382 0.000 1.085 130 L CA 1.947 56.471 54.840 -0.527 0.000 0.755 130 L CB -0.691 40.946 42.059 -0.703 0.000 0.904 130 L HN 0.145 nan 8.230 nan 0.000 0.435 131 A N -0.961 121.662 122.820 -0.328 0.000 1.930 131 A HA -0.057 4.263 4.320 0.001 0.000 0.215 131 A C 2.247 179.675 177.584 -0.260 0.000 1.176 131 A CA 1.284 53.268 52.037 -0.089 0.000 0.632 131 A CB -0.570 18.595 19.000 0.274 0.000 0.819 131 A HN 0.403 nan 8.150 nan 0.000 0.445 132 I N -0.135 120.081 120.570 -0.589 0.000 2.179 132 I HA -0.279 3.892 4.170 0.001 0.000 0.242 132 I C 2.994 178.694 176.117 -0.694 0.000 1.088 132 I CA 1.064 61.768 61.300 -0.993 0.000 1.357 132 I CB -0.365 36.854 38.000 -1.301 0.000 1.051 132 I HN 0.362 nan 8.210 nan 0.000 0.409 133 A N 0.473 122.986 122.820 -0.511 0.000 1.883 133 A HA -0.294 4.027 4.320 0.001 0.000 0.217 133 A C 2.283 179.736 177.584 -0.219 0.000 1.186 133 A CA 2.164 53.991 52.037 -0.350 0.000 0.624 133 A CB -0.706 18.107 19.000 -0.313 0.000 0.822 133 A HN 0.514 nan 8.150 nan 0.000 0.444 134 E N -0.411 119.672 120.200 -0.195 0.000 2.077 134 E HA -0.259 4.091 4.350 0.001 0.000 0.193 134 E C 2.005 178.614 176.600 0.015 0.000 0.989 134 E CA 1.633 57.981 56.400 -0.087 0.000 0.800 134 E CB -0.092 29.561 29.700 -0.078 0.000 0.746 134 E HN 0.445 nan 8.360 nan 0.000 0.452 135 K N 0.622 121.017 120.400 -0.009 0.000 2.057 135 K HA -0.176 4.144 4.320 0.001 0.000 0.207 135 K C 2.092 178.753 176.600 0.102 0.000 1.049 135 K CA 1.802 58.147 56.287 0.098 0.000 0.931 135 K CB -0.035 32.546 32.500 0.134 0.000 0.714 135 K HN 0.208 nan 8.250 nan 0.000 0.440 136 Q N -1.406 118.402 119.800 0.013 0.000 2.079 136 Q HA -0.177 4.163 4.340 0.001 0.000 0.200 136 Q C 1.895 177.907 176.000 0.020 0.000 0.974 136 Q CA 1.667 57.483 55.803 0.021 0.000 0.840 136 Q CB -0.306 28.378 28.738 -0.090 0.000 0.898 136 Q HN 0.420 nan 8.270 nan 0.000 0.430 137 Y N 1.706 121.942 120.300 -0.108 0.000 2.097 137 Y HA -0.286 4.265 4.550 0.001 0.000 0.282 137 Y C 2.113 177.940 175.900 -0.121 0.000 1.152 137 Y CA 1.983 60.013 58.100 -0.117 0.000 1.136 137 Y CB 0.007 38.392 38.460 -0.124 0.000 0.975 137 Y HN 0.057 nan 8.280 nan 0.000 0.498 138 E N -0.646 119.600 120.200 0.076 0.000 2.110 138 E HA -0.157 4.194 4.350 0.001 0.000 0.193 138 E C 2.359 178.824 176.600 -0.224 0.000 0.988 138 E CA 1.135 57.504 56.400 -0.052 0.000 0.804 138 E CB -0.597 29.139 29.700 0.061 0.000 0.745 138 E HN 0.655 nan 8.360 nan 0.000 0.458 139 G N 0.220 108.955 108.800 -0.108 0.000 2.432 139 G HA2 -0.268 3.693 3.960 0.001 0.000 0.219 139 G HA3 -0.268 3.693 3.960 0.001 0.000 0.219 139 G C 1.477 176.221 174.900 -0.260 0.000 1.135 139 G CA 0.353 45.394 45.100 -0.099 0.000 0.767 139 G HN 0.132 nan 8.290 nan 0.000 0.550 140 Q N 0.327 119.964 119.800 -0.273 0.000 2.119 140 Q HA 0.018 4.358 4.340 0.001 0.000 0.201 140 Q C 1.405 177.117 176.000 -0.481 0.000 0.972 140 Q CA 0.675 56.285 55.803 -0.322 0.000 0.847 140 Q CB -0.181 28.372 28.738 -0.308 0.000 0.903 140 Q HN 0.303 nan 8.270 nan 0.000 0.433 144 E N 0.765 120.761 120.200 -0.341 0.000 2.049 144 E HA -0.215 4.135 4.350 0.001 0.000 0.198 144 E C 1.817 178.351 176.600 -0.111 0.000 1.007 144 E CA 2.162 58.403 56.400 -0.265 0.000 0.809 144 E CB -0.069 29.394 29.700 -0.395 0.000 0.749 144 E HN 0.321 nan 8.360 nan 0.000 0.450 145 F N 0.760 120.633 119.950 -0.130 0.000 2.126 145 F HA -0.147 4.380 4.527 0.001 0.000 0.299 145 F C 2.449 178.237 175.800 -0.019 0.000 1.096 145 F CA 0.904 58.863 58.000 -0.069 0.000 1.255 145 F CB -1.259 37.686 39.000 -0.092 0.000 0.997 145 F HN 0.010 nan 8.300 nan 0.000 0.479 146 A N 0.370 123.231 122.820 0.068 0.000 1.902 146 A HA -0.198 4.123 4.320 0.001 0.000 0.217 146 A C 2.209 179.956 177.584 0.270 0.000 1.181 146 A CA 1.947 53.966 52.037 -0.030 0.000 0.623 146 A CB -0.744 17.890 19.000 -0.610 0.000 0.818 146 A HN 0.354 nan 8.150 nan 0.000 0.443 147 N N 0.123 118.896 118.700 0.123 0.000 2.135 147 N HA -0.070 4.671 4.740 0.001 0.000 0.186 147 N C 2.007 177.538 175.510 0.035 0.000 1.027 147 N CA 1.526 54.639 53.050 0.106 0.000 0.849 147 N CB -0.555 37.953 38.487 0.036 0.000 1.002 147 N HN 0.419 nan 8.380 nan 0.000 0.425 148 S N 0.958 116.665 115.700 0.011 0.000 2.359 148 S HA -0.089 4.381 4.470 0.001 0.000 0.224 148 S C 2.200 176.686 174.600 -0.191 0.000 1.035 148 S CA 1.183 59.308 58.200 -0.124 0.000 1.018 148 S CB -0.312 62.898 63.200 0.018 0.000 0.876 148 S HN 0.304 nan 8.310 nan 0.000 0.448 149 S N 1.598 117.343 115.700 0.075 0.000 2.370 149 S HA -0.079 4.391 4.470 0.001 0.000 0.226 149 S C 1.826 176.362 174.600 -0.107 0.000 1.033 149 S CA 1.100 59.360 58.200 0.100 0.000 1.011 149 S CB -0.500 62.817 63.200 0.195 0.000 0.852 149 S HN 0.336 nan 8.310 nan 0.000 0.457 150 L N 2.635 123.761 121.223 -0.162 0.000 2.017 150 L HA -0.129 4.212 4.340 0.001 0.000 0.208 150 L C 1.817 178.573 176.870 -0.190 0.000 1.073 150 L CA 1.639 56.291 54.840 -0.313 0.000 0.745 150 L CB -0.727 41.214 42.059 -0.197 0.000 0.894 150 L HN 0.159 nan 8.230 nan 0.000 0.432 151 N N -0.900 117.699 118.700 -0.169 0.000 2.069 151 N HA -0.219 4.522 4.740 0.001 0.000 0.191 151 N C 1.831 177.245 175.510 -0.160 0.000 1.031 151 N CA 1.673 54.615 53.050 -0.180 0.000 0.852 151 N CB -0.702 37.644 38.487 -0.235 0.000 1.018 151 N HN 0.493 nan 8.380 nan 0.000 0.423 152 H N 0.829 119.870 119.070 -0.048 0.000 2.353 152 H HA -0.012 4.545 4.556 0.001 0.000 0.298 152 H C 2.107 177.392 175.328 -0.072 0.000 1.103 152 H CA 1.437 57.455 56.048 -0.052 0.000 1.293 152 H CB -0.542 29.192 29.762 -0.047 0.000 1.372 152 H HN 0.207 nan 8.280 nan 0.000 0.501 153 S N 0.177 115.871 115.700 -0.009 0.000 2.402 153 S HA -0.074 4.396 4.470 0.001 0.000 0.229 153 S C 2.542 177.112 174.600 -0.051 0.000 1.021 153 S CA 1.023 59.186 58.200 -0.063 0.000 0.974 153 S CB -0.297 62.811 63.200 -0.154 0.000 0.800 153 S HN 0.141 nan 8.310 nan 0.000 0.484 154 V N 1.838 121.718 119.914 -0.056 0.000 2.548 154 V HA -0.117 4.004 4.120 0.001 0.000 0.249 154 V C 2.432 178.517 176.094 -0.015 0.000 1.055 154 V CA 1.812 64.088 62.300 -0.040 0.000 1.065 154 V CB -1.189 30.607 31.823 -0.044 0.000 0.681 154 V HN 0.501 nan 8.190 nan 0.000 0.462 155 T N 0.407 114.960 114.554 -0.002 0.000 2.770 155 T HA -0.049 4.302 4.350 0.001 0.000 0.263 155 T C 1.879 176.587 174.700 0.013 0.000 1.039 155 T CA 1.543 63.652 62.100 0.015 0.000 1.142 155 T CB -0.209 68.685 68.868 0.043 0.000 0.868 155 T HN 0.296 nan 8.240 nan 0.000 0.435 156 I N 0.943 121.521 120.570 0.013 0.000 2.118 156 I HA -0.173 3.997 4.170 0.001 0.000 0.241 156 I C 1.961 178.076 176.117 -0.004 0.000 1.070 156 I CA 1.549 62.850 61.300 0.001 0.000 1.327 156 I CB -0.381 37.616 38.000 -0.006 0.000 1.034 156 I HN 0.189 nan 8.210 nan 0.000 0.405 157 L N 0.479 121.697 121.223 -0.009 0.000 2.599 157 L HA 0.161 4.502 4.340 0.001 0.000 0.230 157 L C 1.424 178.293 176.870 -0.001 0.000 1.141 157 L CA -0.333 54.502 54.840 -0.008 0.000 0.877 157 L CB -0.872 41.178 42.059 -0.016 0.000 1.009 157 L HN 0.174 nan 8.230 nan 0.000 0.447 158 G N 0.305 109.106 108.800 0.001 0.000 2.368 158 G HA2 0.259 4.219 3.960 0.001 0.000 0.233 158 G HA3 0.259 4.219 3.960 0.001 0.000 0.233 158 G C 0.803 175.707 174.900 0.008 0.000 1.267 158 G CA 0.206 45.310 45.100 0.007 0.000 0.873 158 G HN 0.399 nan 8.290 nan 0.000 0.539 159 G N 0.959 109.765 108.800 0.011 0.000 2.349 159 G HA2 -0.167 3.794 3.960 0.001 0.000 0.223 159 G HA3 -0.167 3.794 3.960 0.001 0.000 0.223 159 G C 0.496 175.401 174.900 0.009 0.000 0.736 159 G CA 0.296 45.402 45.100 0.011 0.000 1.073 159 G HN 0.637 nan 8.290 nan 0.000 0.308 160 L N 1.530 122.760 121.223 0.011 0.000 2.578 160 L HA 0.885 5.225 4.340 0.001 0.000 0.193 160 L C 1.660 178.535 176.870 0.008 0.000 1.422 160 L CA 0.739 55.584 54.840 0.009 0.000 2.947 160 L CB -0.112 41.953 42.059 0.011 0.000 2.780 160 L HN 1.048 nan 8.230 nan 0.000 1.031 161 R N -1.006 119.499 120.500 0.010 0.000 3.808 161 R HA 0.710 5.051 4.340 0.001 0.000 0.256 161 R C -1.290 175.016 176.300 0.010 0.000 0.977 161 R CA 0.467 56.572 56.100 0.008 0.000 0.804 161 R CB -0.013 30.291 30.300 0.006 0.000 1.731 161 R HN 0.511 nan 8.270 nan 0.000 0.393 162 Q N -2.203 117.602 119.800 0.008 0.000 2.738 162 Q HA 0.822 5.162 4.340 0.001 0.000 0.301 162 Q C 0.829 176.834 176.000 0.008 0.000 0.901 162 Q CA 0.046 55.855 55.803 0.010 0.000 0.756 162 Q CB 0.291 29.034 28.738 0.009 0.000 1.463 162 Q HN 2.909 nan 8.270 nan 0.000 0.432 167 V N 3.500 123.435 119.914 0.034 0.000 2.287 167 V HA -0.103 4.018 4.120 0.001 0.000 0.248 167 V C -0.847 175.296 176.094 0.082 0.000 1.053 167 V CA 1.867 64.195 62.300 0.048 0.000 1.027 167 V CB -1.054 30.781 31.823 0.019 0.000 0.646 167 V HN 0.520 nan 8.190 nan 0.000 0.447 168 P HA -0.130 nan 4.420 nan 0.000 0.217 168 P C 1.672 179.055 177.300 0.138 0.000 1.151 168 P CA 1.090 64.247 63.100 0.096 0.000 0.828 168 P CB -0.024 31.698 31.700 0.037 0.000 0.788 169 Q N -0.306 119.545 119.800 0.085 0.000 2.170 169 Q HA -0.105 4.236 4.340 0.001 0.000 0.203 169 Q C 1.779 177.823 176.000 0.075 0.000 0.976 169 Q CA 2.029 57.875 55.803 0.071 0.000 0.858 169 Q CB -1.438 27.327 28.738 0.046 0.000 0.907 169 Q HN 0.147 nan 8.270 nan 0.000 0.433 170 T N -0.172 114.434 114.554 0.087 0.000 2.896 170 T HA -0.038 4.313 4.350 0.001 0.000 0.263 170 T C 1.227 175.984 174.700 0.095 0.000 1.050 170 T CA 0.854 62.998 62.100 0.074 0.000 1.140 170 T CB -0.404 68.504 68.868 0.067 0.000 0.877 170 T HN 0.374 nan 8.240 nan 0.000 0.457 171 F N 2.430 122.384 119.950 0.007 0.000 2.102 171 F HA -0.009 4.518 4.527 0.001 0.000 0.298 171 F C 2.249 178.054 175.800 0.009 0.000 1.105 171 F CA 1.359 59.363 58.000 0.006 0.000 1.239 171 F CB -0.179 38.823 39.000 0.003 0.000 0.991 171 F HN -0.063 nan 8.300 nan 0.000 0.474 172 K N 0.235 120.641 120.400 0.011 0.000 1.991 172 K HA -0.221 4.100 4.320 0.001 0.000 0.212 172 K C 1.868 178.409 176.600 -0.098 0.000 1.049 172 K CA 2.170 58.414 56.287 -0.071 0.000 0.932 172 K CB -0.476 32.050 32.500 0.043 0.000 0.717 172 K HN 0.197 nan 8.250 nan 0.000 0.441 173 D N 0.790 121.170 120.400 -0.033 0.000 2.104 173 D HA -0.180 4.460 4.640 0.001 0.000 0.194 173 D C 1.943 178.221 176.300 -0.037 0.000 0.994 173 D CA 0.844 54.834 54.000 -0.017 0.000 0.830 173 D CB -0.292 40.512 40.800 0.007 0.000 0.959 173 D HN 0.110 nan 8.370 nan 0.000 0.452 174 L N 0.969 122.156 121.223 -0.061 0.000 2.012 174 L HA -0.163 4.178 4.340 0.001 0.000 0.210 174 L C 2.372 179.180 176.870 -0.104 0.000 1.073 174 L CA 1.511 56.307 54.840 -0.072 0.000 0.748 174 L CB -0.824 41.189 42.059 -0.076 0.000 0.891 174 L HN -0.093 nan 8.230 nan 0.000 0.431 175 S N -1.152 114.418 115.700 -0.217 0.000 2.374 175 S HA -0.297 4.174 4.470 0.001 0.000 0.227 175 S C 1.862 176.436 174.600 -0.044 0.000 1.037 175 S CA 1.456 59.529 58.200 -0.211 0.000 1.024 175 S CB -0.332 62.617 63.200 -0.417 0.000 0.861 175 S HN 0.482 nan 8.310 nan 0.000 0.456 176 Q N 1.304 121.088 119.800 -0.028 0.000 2.050 176 Q HA -0.111 4.229 4.340 0.001 0.000 0.202 176 Q C 2.003 178.086 176.000 0.138 0.000 0.980 176 Q CA 1.452 57.297 55.803 0.071 0.000 0.840 176 Q CB -0.312 28.450 28.738 0.040 0.000 0.898 176 Q HN 0.350 nan 8.270 nan 0.000 0.424 177 E N -0.322 119.929 120.200 0.084 0.000 2.058 177 E HA -0.177 4.173 4.350 0.001 0.000 0.194 177 E C 2.008 178.695 176.600 0.145 0.000 0.997 177 E CA 1.406 57.870 56.400 0.105 0.000 0.801 177 E CB -0.621 29.109 29.700 0.050 0.000 0.746 177 E HN 0.343 nan 8.360 nan 0.000 0.450 178 S N -0.227 115.534 115.700 0.102 0.000 2.399 178 S HA -0.141 4.329 4.470 0.001 0.000 0.231 178 S C 1.785 176.507 174.600 0.204 0.000 1.022 178 S CA 0.763 59.035 58.200 0.120 0.000 0.983 178 S CB -0.256 62.977 63.200 0.055 0.000 0.803 178 S HN 0.247 nan 8.310 nan 0.000 0.480 179 F N 2.358 122.347 119.950 0.064 0.000 2.128 179 F HA 0.009 4.536 4.527 0.001 0.000 0.295 179 F C 1.956 177.812 175.800 0.093 0.000 1.100 179 F CA 1.759 59.793 58.000 0.057 0.000 1.260 179 F CB -0.590 38.419 39.000 0.016 0.000 1.009 179 F HN 0.173 nan 8.300 nan 0.000 0.476 180 D N 0.041 120.529 120.400 0.146 0.000 2.116 180 D HA -0.288 4.352 4.640 0.001 0.000 0.193 180 D C 2.134 178.476 176.300 0.071 0.000 0.998 180 D CA 1.499 55.545 54.000 0.077 0.000 0.836 180 D CB -0.985 39.905 40.800 0.150 0.000 0.951 180 D HN 0.508 nan 8.370 nan 0.000 0.449 181 W N 1.537 122.840 121.300 0.005 0.000 2.354 181 W HA -0.141 4.520 4.660 0.001 0.000 0.315 181 W C 2.033 178.614 176.519 0.103 0.000 1.206 181 W CA 0.773 58.179 57.345 0.101 0.000 1.290 181 W CB -0.592 28.945 29.460 0.129 0.000 1.152 181 W HN -0.011 nan 8.180 nan 0.000 0.489 182 L N 0.445 121.790 121.223 0.202 0.000 2.042 182 L HA -0.303 4.037 4.340 0.001 0.000 0.210 182 L C 2.858 179.639 176.870 -0.149 0.000 1.076 182 L CA 2.049 56.911 54.840 0.037 0.000 0.749 182 L CB -1.051 40.993 42.059 -0.026 0.000 0.893 182 L HN 0.118 nan 8.230 nan 0.000 0.432 183 Q N -0.167 119.427 119.800 -0.342 0.000 2.016 183 Q HA -0.154 4.187 4.340 0.001 0.000 0.200 183 Q C 2.177 178.022 176.000 -0.258 0.000 0.978 183 Q CA 1.673 57.218 55.803 -0.432 0.000 0.833 183 Q CB -0.273 28.114 28.738 -0.585 0.000 0.895 183 Q HN 0.492 nan 8.270 nan 0.000 0.427 184 G N 0.506 109.179 108.800 -0.212 0.000 2.491 184 G HA2 -0.296 3.664 3.960 0.001 0.000 0.218 184 G HA3 -0.296 3.664 3.960 0.001 0.000 0.218 184 G C 1.255 175.936 174.900 -0.365 0.000 1.180 184 G CA 1.161 46.109 45.100 -0.254 0.000 0.774 184 G HN 0.454 nan 8.290 nan 0.000 0.562 185 H N -1.269 117.608 119.070 -0.321 0.000 2.421 185 H HA -0.087 4.470 4.556 0.001 0.000 0.298 185 H C 2.179 177.437 175.328 -0.118 0.000 1.087 185 H CA 1.406 57.296 56.048 -0.263 0.000 1.330 185 H CB -0.215 29.416 29.762 -0.219 0.000 1.388 185 H HN 0.501 nan 8.280 nan 0.000 0.526 186 Y N 0.829 121.031 120.300 -0.163 0.000 2.181 186 Y HA -0.295 4.255 4.550 0.001 0.000 0.288 186 Y C 1.916 177.683 175.900 -0.222 0.000 1.146 186 Y CA 1.426 59.393 58.100 -0.222 0.000 1.164 186 Y CB -0.399 37.812 38.460 -0.416 0.000 0.982 186 Y HN 0.012 nan 8.280 nan 0.000 0.515 187 Y N 0.250 120.489 120.300 -0.102 0.000 2.286 187 Y HA -0.057 4.494 4.550 0.001 0.000 0.293 187 Y C 2.520 178.221 175.900 -0.330 0.000 1.124 187 Y CA 1.276 59.251 58.100 -0.209 0.000 1.178 187 Y CB -0.780 37.611 38.460 -0.114 0.000 1.010 187 Y HN 0.070 nan 8.280 nan 0.000 0.536 188 K N -0.628 119.570 120.400 -0.337 0.000 2.057 188 K HA -0.196 4.124 4.320 0.001 0.000 0.207 188 K C 1.164 177.366 176.600 -0.664 0.000 1.049 188 K CA 2.022 57.898 56.287 -0.684 0.000 0.931 188 K CB -0.352 31.446 32.500 -1.170 0.000 0.714 188 K HN 0.391 nan 8.250 nan 0.000 0.440 189 W N 0.240 121.475 121.300 -0.108 0.000 3.177 189 W HA 0.199 4.860 4.660 0.001 0.000 0.309 189 W C 0.243 176.681 176.519 -0.135 0.000 1.224 189 W CA -0.827 56.456 57.345 -0.103 0.000 1.718 189 W CB 0.471 29.878 29.460 -0.089 0.000 1.078 189 W HN -0.118 nan 8.180 nan 0.000 0.618 190 N N 2.292 120.957 118.700 -0.058 0.000 3.170 190 N HA 0.028 4.769 4.740 0.001 0.000 0.305 190 N C -0.156 175.296 175.510 -0.097 0.000 1.499 190 N CA -0.040 52.931 53.050 -0.131 0.000 1.110 190 N CB 0.108 38.355 38.487 -0.400 0.000 1.390 190 N HN 0.389 nan 8.380 nan 0.000 0.508 191 Q N -0.206 119.555 119.800 -0.065 0.000 2.392 191 Q HA 0.147 4.488 4.340 0.001 0.000 0.262 191 Q C 0.173 176.111 176.000 -0.103 0.000 1.003 191 Q CA 0.204 55.905 55.803 -0.170 0.000 0.888 191 Q CB 1.447 29.986 28.738 -0.332 0.000 1.260 191 Q HN 0.076 nan 8.270 nan 0.000 0.435 192 K N 1.009 121.338 120.400 -0.118 0.000 2.168 192 K HA 0.029 4.349 4.320 0.001 0.000 0.201 192 K C 0.029 176.676 176.600 0.077 0.000 1.049 192 K CA 0.485 56.775 56.287 0.005 0.000 0.974 192 K CB 0.402 32.882 32.500 -0.034 0.000 0.792 192 K HN 0.647 nan 8.250 nan 0.000 0.463 193 D N -0.381 119.957 120.400 -0.104 0.000 2.274 193 D HA 0.101 4.741 4.640 0.001 0.000 0.239 193 D C -0.850 175.306 176.300 -0.240 0.000 1.104 193 D CA -0.271 53.717 54.000 -0.020 0.000 0.840 193 D CB 0.702 41.489 40.800 -0.021 0.000 1.100 193 D HN -0.040 nan 8.370 nan 0.000 0.477 194 F N 1.595 121.633 119.950 0.147 0.000 2.805 194 F HA 0.277 4.804 4.527 0.001 0.000 0.317 194 F C 1.925 177.793 175.800 0.114 0.000 1.146 194 F CA -0.652 57.368 58.000 0.034 0.000 1.265 194 F CB 1.091 39.851 39.000 -0.399 0.000 0.992 194 F HN 0.512 nan 8.300 nan 0.000 0.511 195 G N 0.463 109.394 108.800 0.219 0.000 2.440 195 G HA2 -0.325 3.636 3.960 0.001 0.000 0.218 195 G HA3 -0.325 3.636 3.960 0.001 0.000 0.218 195 G C 1.882 176.741 174.900 -0.069 0.000 1.154 195 G CA 1.365 46.462 45.100 -0.004 0.000 0.767 195 G HN 0.436 nan 8.290 nan 0.000 0.552 196 S N 0.387 116.118 115.700 0.052 0.000 2.400 196 S HA -0.071 4.400 4.470 0.001 0.000 0.232 196 S C 2.068 176.587 174.600 -0.135 0.000 1.025 196 S CA 1.267 59.435 58.200 -0.053 0.000 0.993 196 S CB -0.533 62.582 63.200 -0.142 0.000 0.808 196 S HN 0.228 nan 8.310 nan 0.000 0.478 197 F N 0.798 120.662 119.950 -0.144 0.000 2.146 197 F HA 0.119 4.646 4.527 0.001 0.000 0.298 197 F C 2.305 178.005 175.800 -0.167 0.000 1.096 197 F CA 0.811 58.707 58.000 -0.173 0.000 1.275 197 F CB -0.825 38.046 39.000 -0.215 0.000 1.008 197 F HN 0.130 nan 8.300 nan 0.000 0.480 198 Y N 0.006 120.325 120.300 0.031 0.000 2.163 198 Y HA -0.175 4.375 4.550 0.001 0.000 0.288 198 Y C 2.473 178.395 175.900 0.037 0.000 1.136 198 Y CA 1.412 59.492 58.100 -0.032 0.000 1.147 198 Y CB -1.007 37.256 38.460 -0.329 0.000 0.987 198 Y HN 0.072 nan 8.280 nan 0.000 0.509 199 E N 0.396 120.663 120.200 0.111 0.000 2.171 199 E HA -0.268 4.082 4.350 0.001 0.000 0.197 199 E C 2.208 178.839 176.600 0.050 0.000 0.997 199 E CA 1.441 57.947 56.400 0.177 0.000 0.810 199 E CB -0.050 29.738 29.700 0.148 0.000 0.738 199 E HN 0.341 nan 8.360 nan 0.000 0.467 200 K N -0.790 119.549 120.400 -0.101 0.000 2.062 200 K HA -0.151 4.170 4.320 0.001 0.000 0.205 200 K C 1.424 177.839 176.600 -0.307 0.000 1.051 200 K CA 1.282 57.389 56.287 -0.302 0.000 0.941 200 K CB 0.034 32.179 32.500 -0.592 0.000 0.719 200 K HN 0.178 nan 8.250 nan 0.000 0.440 201 Y N -0.385 119.928 120.300 0.022 0.000 2.479 201 Y HA 0.066 4.617 4.550 0.001 0.000 0.283 201 Y C 1.799 177.757 175.900 0.096 0.000 1.109 201 Y CA 0.014 58.132 58.100 0.031 0.000 1.239 201 Y CB 0.155 38.608 38.460 -0.011 0.000 1.108 201 Y HN -0.033 nan 8.280 nan 0.000 0.548 202 I N -0.031 120.727 120.570 0.312 0.000 2.439 202 I HA -0.183 3.988 4.170 0.001 0.000 0.251 202 I C 0.688 176.946 176.117 0.235 0.000 1.139 202 I CA 0.279 61.776 61.300 0.330 0.000 1.438 202 I CB -0.986 37.279 38.000 0.442 0.000 1.085 202 I HN 0.127 nan 8.210 nan 0.000 0.427 203 N N 0.000 118.806 118.700 0.176 0.000 1.763 203 N HA 0.000 4.741 4.740 0.001 0.000 0.220 203 N CA 0.000 53.121 53.050 0.119 0.000 0.885 203 N CB 0.000 38.532 38.487 0.076 0.000 1.341 203 N HN 0.000 nan 8.380 nan 0.000 0.667