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 3idf_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKKLLFAIDD TEACERAAQY ILDMFGKDAD CTLTLIHVKP EFMLYGEAVL DATA SEQUENCE AAYDEIEMKE EEKAKLLTQK FSTFFTEKGI NPFVVIKEGE PVEMVLEEAK DATA SEQUENCE DYNLLIIGSS ENSFLNKIFA SHQDDFIQKA PIPVLIVK 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.294 176.300 -0.010 0.000 1.140 1 M CA 0.000 55.300 55.300 0.001 0.000 0.988 1 M CB 0.000 32.603 32.600 0.005 0.000 1.302 2 K N 2.549 122.946 120.400 -0.006 0.000 2.248 2 K HA 0.554 4.875 4.320 0.002 0.000 0.281 2 K C -0.748 175.836 176.600 -0.028 0.000 1.054 2 K CA -0.533 55.742 56.287 -0.021 0.000 0.903 2 K CB 1.541 34.029 32.500 -0.020 0.000 1.077 2 K HN 0.549 nan 8.250 nan 0.000 0.474 3 K N 4.692 125.086 120.400 -0.010 0.000 2.264 3 K HA 0.270 4.591 4.320 0.002 0.000 0.277 3 K C -0.430 176.248 176.600 0.130 0.000 1.067 3 K CA -0.445 55.880 56.287 0.064 0.000 0.900 3 K CB 0.911 33.406 32.500 -0.008 0.000 1.124 3 K HN 0.474 nan 8.250 nan 0.000 0.469 4 L N 4.349 125.605 121.223 0.055 0.000 2.292 4 L HA 0.398 4.738 4.340 0.002 0.000 0.284 4 L C -0.503 176.357 176.870 -0.016 0.000 1.065 4 L CA -1.064 53.749 54.840 -0.046 0.000 0.806 4 L CB 0.642 42.566 42.059 -0.225 0.000 1.175 4 L HN 0.370 nan 8.230 nan 0.000 0.431 5 L N 4.265 125.411 121.223 -0.128 0.000 2.325 5 L HA 0.534 4.875 4.340 0.002 0.000 0.281 5 L C -1.154 175.691 176.870 -0.043 0.000 1.004 5 L CA -0.104 54.554 54.840 -0.304 0.000 0.823 5 L CB 1.374 43.019 42.059 -0.691 0.000 1.236 5 L HN 0.345 nan 8.230 nan 0.000 0.415 6 F N 5.693 125.524 119.950 -0.199 0.000 2.445 6 F HA 0.736 5.264 4.527 0.002 0.000 0.348 6 F C -0.174 175.537 175.800 -0.150 0.000 1.125 6 F CA -1.453 56.471 58.000 -0.127 0.000 0.983 6 F CB 1.132 40.071 39.000 -0.101 0.000 1.198 6 F HN 0.630 nan 8.300 nan 0.000 0.436 7 A N 8.255 131.003 122.820 -0.121 0.000 2.347 7 A HA 0.542 4.863 4.320 0.002 0.000 0.287 7 A C -0.073 177.173 177.584 -0.565 0.000 1.199 7 A CA -0.478 51.344 52.037 -0.358 0.000 0.851 7 A CB -0.686 18.114 19.000 -0.334 0.000 1.118 7 A HN 0.780 nan 8.150 nan 0.000 0.525 8 I N 0.155 120.329 120.570 -0.659 0.000 2.428 8 I HA 0.716 4.887 4.170 0.002 0.000 0.296 8 I C -0.890 175.069 176.117 -0.263 0.000 0.985 8 I CA -0.671 60.163 61.300 -0.777 0.000 1.260 8 I CB 1.579 38.981 38.000 -0.996 0.000 1.389 8 I HN 0.390 nan 8.210 nan 0.000 0.484 9 D N 3.201 123.497 120.400 -0.172 0.000 2.592 9 D HA 0.166 4.807 4.640 0.002 0.000 0.263 9 D C -1.168 175.185 176.300 0.088 0.000 1.132 9 D CA -0.266 53.761 54.000 0.045 0.000 0.996 9 D CB 1.729 42.593 40.800 0.107 0.000 1.442 9 D HN 0.648 nan 8.370 nan 0.000 0.486 10 D N 0.625 121.082 120.400 0.096 0.000 3.057 10 D HA 0.159 4.800 4.640 0.002 0.000 0.246 10 D C -0.662 175.685 176.300 0.079 0.000 1.238 10 D CA -0.104 53.953 54.000 0.095 0.000 0.949 10 D CB -0.397 40.434 40.800 0.052 0.000 1.086 10 D HN 0.296 nan 8.370 nan 0.000 0.487 11 T N -3.027 111.587 114.554 0.100 0.000 2.916 11 T HA 0.365 4.716 4.350 0.002 0.000 0.292 11 T C 1.033 175.787 174.700 0.090 0.000 1.055 11 T CA -0.789 61.355 62.100 0.073 0.000 1.009 11 T CB 1.701 70.604 68.868 0.058 0.000 1.118 11 T HN -0.002 nan 8.240 nan 0.000 0.497 12 E N 0.528 120.763 120.200 0.059 0.000 2.150 12 E HA -0.040 4.311 4.350 0.002 0.000 0.193 12 E C 2.346 178.988 176.600 0.070 0.000 0.985 12 E CA 1.015 57.448 56.400 0.055 0.000 0.814 12 E CB -0.271 29.448 29.700 0.031 0.000 0.752 12 E HN 0.789 nan 8.360 nan 0.000 0.466 13 A N 0.782 123.642 122.820 0.067 0.000 1.940 13 A HA -0.248 4.073 4.320 0.002 0.000 0.219 13 A C 2.375 180.031 177.584 0.120 0.000 1.176 13 A CA 1.438 53.520 52.037 0.074 0.000 0.631 13 A CB -1.081 17.957 19.000 0.063 0.000 0.814 13 A HN 0.495 nan 8.150 nan 0.000 0.446 14 C N -0.203 119.186 119.300 0.148 0.000 2.440 14 C HA -0.073 4.387 4.460 0.002 0.000 0.278 14 C C 2.519 177.689 174.990 0.299 0.000 1.295 14 C CA 1.390 60.535 59.018 0.210 0.000 1.738 14 C CB -1.371 26.414 27.740 0.074 0.000 1.987 14 C HN 0.701 nan 8.230 nan 0.000 0.492 15 E N 0.057 120.409 120.200 0.254 0.000 2.085 15 E HA -0.218 4.133 4.350 0.002 0.000 0.194 15 E C 2.445 179.080 176.600 0.059 0.000 0.994 15 E CA 1.308 57.796 56.400 0.147 0.000 0.801 15 E CB -0.204 29.516 29.700 0.033 0.000 0.743 15 E HN 0.640 nan 8.360 nan 0.000 0.453 16 R N 0.379 120.929 120.500 0.083 0.000 2.081 16 R HA -0.098 4.243 4.340 0.002 0.000 0.235 16 R C 2.432 178.795 176.300 0.105 0.000 1.131 16 R CA 1.070 57.217 56.100 0.078 0.000 0.960 16 R CB -0.353 29.978 30.300 0.052 0.000 0.856 16 R HN 0.117 nan 8.270 nan 0.000 0.436 17 A N 1.462 124.348 122.820 0.110 0.000 1.908 17 A HA -0.161 4.160 4.320 0.002 0.000 0.218 17 A C 2.409 179.969 177.584 -0.040 0.000 1.181 17 A CA 1.813 53.886 52.037 0.061 0.000 0.627 17 A CB -0.676 18.395 19.000 0.118 0.000 0.818 17 A HN 0.409 nan 8.150 nan 0.000 0.445 18 A N -1.013 121.834 122.820 0.046 0.000 1.883 18 A HA -0.222 4.099 4.320 0.002 0.000 0.217 18 A C 2.170 179.906 177.584 0.253 0.000 1.186 18 A CA 2.220 54.322 52.037 0.108 0.000 0.624 18 A CB -0.540 18.453 19.000 -0.013 0.000 0.822 18 A HN 0.548 nan 8.150 nan 0.000 0.444 19 Q N -1.644 118.270 119.800 0.190 0.000 2.119 19 Q HA -0.175 4.166 4.340 0.002 0.000 0.201 19 Q C 1.803 177.968 176.000 0.274 0.000 0.972 19 Q CA 2.053 58.067 55.803 0.351 0.000 0.847 19 Q CB -0.620 28.281 28.738 0.272 0.000 0.903 19 Q HN 0.708 nan 8.270 nan 0.000 0.433 20 Y N 0.012 120.372 120.300 0.100 0.000 2.181 20 Y HA -0.141 4.410 4.550 0.001 0.000 0.288 20 Y C 1.731 177.688 175.900 0.095 0.000 1.146 20 Y CA 1.589 59.728 58.100 0.064 0.000 1.164 20 Y CB -0.134 38.342 38.460 0.027 0.000 0.982 20 Y HN 0.154 nan 8.280 nan 0.000 0.515 21 I N -0.549 120.143 120.570 0.204 0.000 2.163 21 I HA -0.370 3.801 4.170 0.002 0.000 0.243 21 I C 2.401 178.663 176.117 0.241 0.000 1.085 21 I CA 1.409 62.850 61.300 0.236 0.000 1.347 21 I CB -0.482 37.612 38.000 0.157 0.000 1.044 21 I HN 0.252 nan 8.210 nan 0.000 0.408 22 L N 0.247 121.649 121.223 0.298 0.000 2.012 22 L HA -0.269 4.072 4.340 0.002 0.000 0.210 22 L C 2.189 179.093 176.870 0.058 0.000 1.073 22 L CA 1.455 56.431 54.840 0.225 0.000 0.748 22 L CB -0.646 41.543 42.059 0.217 0.000 0.891 22 L HN 0.297 nan 8.230 nan 0.000 0.431 23 D N -0.677 119.710 120.400 -0.022 0.000 2.144 23 D HA -0.166 4.475 4.640 0.002 0.000 0.199 23 D C 2.210 178.353 176.300 -0.261 0.000 0.984 23 D CA 1.246 55.170 54.000 -0.126 0.000 0.834 23 D CB 0.029 40.746 40.800 -0.137 0.000 0.955 23 D HN 0.253 nan 8.370 nan 0.000 0.465 24 M N -1.268 118.070 119.600 -0.436 0.000 2.466 24 M HA 0.090 4.571 4.480 0.002 0.000 0.265 24 M C 0.887 176.750 176.300 -0.729 0.000 1.122 24 M CA 0.680 55.553 55.300 -0.711 0.000 1.157 24 M CB -0.066 31.862 32.600 -1.120 0.000 1.352 24 M HN -0.034 nan 8.290 nan 0.000 0.464 25 F N -1.039 118.850 119.950 -0.101 0.000 2.746 25 F HA 0.365 4.893 4.527 0.001 0.000 0.320 25 F C 2.099 177.887 175.800 -0.021 0.000 1.097 25 F CA -0.193 57.776 58.000 -0.051 0.000 1.195 25 F CB -0.820 38.155 39.000 -0.042 0.000 1.056 25 F HN 0.097 nan 8.300 nan 0.000 0.562 26 G N 0.787 109.658 108.800 0.119 0.000 2.442 26 G HA2 -0.258 3.703 3.960 0.002 0.000 0.219 26 G HA3 -0.258 3.703 3.960 0.002 0.000 0.219 26 G C 1.771 176.710 174.900 0.064 0.000 1.141 26 G CA 1.398 46.558 45.100 0.099 0.000 0.763 26 G HN 0.366 nan 8.290 nan 0.000 0.554 27 K N 0.147 120.568 120.400 0.036 0.000 2.444 27 K HA 0.178 4.499 4.320 0.002 0.000 0.193 27 K C 0.739 177.361 176.600 0.036 0.000 1.024 27 K CA 0.644 56.945 56.287 0.023 0.000 1.077 27 K CB -0.117 32.383 32.500 0.001 0.000 0.833 27 K HN 0.336 nan 8.250 nan 0.000 0.517 28 D N 0.317 120.756 120.400 0.066 0.000 2.339 28 D HA 0.422 5.063 4.640 0.002 0.000 0.241 28 D C 0.843 177.180 176.300 0.062 0.000 1.183 28 D CA 0.060 54.106 54.000 0.077 0.000 0.859 28 D CB 1.388 42.273 40.800 0.141 0.000 1.067 28 D HN 0.161 nan 8.370 nan 0.000 0.484 29 A N 3.708 126.554 122.820 0.043 0.000 2.238 29 A HA -0.013 4.308 4.320 0.002 0.000 0.208 29 A C 1.115 178.718 177.584 0.033 0.000 1.177 29 A CA 0.298 52.355 52.037 0.033 0.000 0.804 29 A CB 0.250 19.264 19.000 0.024 0.000 0.823 29 A HN 0.447 nan 8.150 nan 0.000 0.482 30 D N -0.755 119.668 120.400 0.039 0.000 2.388 30 D HA 0.183 4.824 4.640 0.002 0.000 0.221 30 D C -0.595 175.723 176.300 0.030 0.000 1.133 30 D CA 0.153 54.172 54.000 0.033 0.000 0.831 30 D CB 0.058 40.877 40.800 0.032 0.000 0.962 30 D HN 0.253 nan 8.370 nan 0.000 0.502 31 C N 0.870 120.190 119.300 0.032 0.000 2.355 31 C HA 0.565 5.026 4.460 0.002 0.000 0.332 31 C C 0.724 175.726 174.990 0.020 0.000 1.255 31 C CA -0.601 58.421 59.018 0.007 0.000 1.792 31 C CB 0.982 28.718 27.740 -0.006 0.000 2.300 31 C HN 0.303 nan 8.230 nan 0.000 0.515 32 T N 1.642 116.217 114.554 0.034 0.000 2.888 32 T HA 0.696 5.047 4.350 0.002 0.000 0.284 32 T C -0.908 173.835 174.700 0.071 0.000 1.017 32 T CA -0.650 61.508 62.100 0.097 0.000 1.022 32 T CB 1.368 70.370 68.868 0.223 0.000 1.013 32 T HN 0.442 nan 8.240 nan 0.000 0.465 33 L N 2.214 123.474 121.223 0.061 0.000 2.333 33 L HA 0.712 5.053 4.340 0.002 0.000 0.280 33 L C -0.556 176.386 176.870 0.120 0.000 1.004 33 L CA -0.040 54.793 54.840 -0.011 0.000 0.820 33 L CB 2.026 43.953 42.059 -0.219 0.000 1.247 33 L HN 0.952 nan 8.230 nan 0.000 0.416 34 T N 6.002 120.630 114.554 0.123 0.000 2.824 34 T HA 0.582 4.933 4.350 0.002 0.000 0.282 34 T C -0.431 174.282 174.700 0.022 0.000 0.993 34 T CA -0.394 61.799 62.100 0.155 0.000 0.967 34 T CB 1.027 70.017 68.868 0.203 0.000 0.960 34 T HN 0.445 nan 8.240 nan 0.000 0.441 35 L N 3.799 125.043 121.223 0.035 0.000 2.307 35 L HA 0.656 4.997 4.340 0.002 0.000 0.282 35 L C -0.259 176.562 176.870 -0.083 0.000 1.051 35 L CA -0.910 53.904 54.840 -0.044 0.000 0.804 35 L CB 1.269 43.331 42.059 0.004 0.000 1.197 35 L HN 0.552 nan 8.230 nan 0.000 0.431 36 I N 1.890 122.353 120.570 -0.179 0.000 2.465 36 I HA 0.409 4.579 4.170 0.002 0.000 0.291 36 I C -1.144 174.872 176.117 -0.167 0.000 1.014 36 I CA -0.371 60.830 61.300 -0.165 0.000 1.093 36 I CB 1.767 39.638 38.000 -0.216 0.000 1.267 36 I HN 0.653 nan 8.210 nan 0.000 0.431 37 H N 5.798 124.757 119.070 -0.185 0.000 2.589 37 H HA 0.649 5.206 4.556 0.002 0.000 0.351 37 H C -1.787 173.459 175.328 -0.136 0.000 1.074 37 H CA -0.532 55.411 56.048 -0.175 0.000 1.203 37 H CB 1.892 31.591 29.762 -0.105 0.000 1.558 37 H HN 0.292 nan 8.280 nan 0.000 0.522 38 V N 6.072 125.527 119.914 -0.765 0.000 2.378 38 V HA 0.262 4.383 4.120 0.002 0.000 0.288 38 V C -0.315 175.413 176.094 -0.610 0.000 1.016 38 V CA -1.006 60.984 62.300 -0.517 0.000 0.840 38 V CB 1.201 32.839 31.823 -0.307 0.000 0.994 38 V HN 0.744 nan 8.190 nan 0.000 0.431 39 K N 6.745 126.938 120.400 -0.345 0.000 2.339 39 K HA 0.314 4.635 4.320 0.002 0.000 0.286 39 K C -2.454 174.095 176.600 -0.085 0.000 1.050 39 K CA -1.377 54.824 56.287 -0.144 0.000 0.956 39 K CB 0.733 33.228 32.500 -0.009 0.000 0.990 39 K HN 0.388 nan 8.250 nan 0.000 0.475 40 P HA 0.018 nan 4.420 nan 0.000 0.272 40 P C -0.549 176.748 177.300 -0.005 0.000 1.230 40 P CA -0.110 62.972 63.100 -0.030 0.000 0.788 40 P CB 0.623 32.306 31.700 -0.029 0.000 0.949 41 E N 0.192 120.398 120.200 0.010 0.000 2.390 41 E HA 0.121 4.472 4.350 0.002 0.000 0.261 41 E C -0.267 176.377 176.600 0.074 0.000 1.076 41 E CA -0.492 55.939 56.400 0.052 0.000 0.905 41 E CB 0.174 29.904 29.700 0.050 0.000 0.984 41 E HN 0.352 nan 8.360 nan 0.000 0.427 42 F N 3.491 123.423 119.950 -0.031 0.000 2.571 42 F HA 0.076 4.604 4.527 0.001 0.000 0.384 42 F C -0.145 175.630 175.800 -0.041 0.000 1.058 42 F CA 0.514 58.489 58.000 -0.040 0.000 1.200 42 F CB 0.129 39.108 39.000 -0.035 0.000 1.077 42 F HN 0.287 nan 8.300 nan 0.000 0.558 43 M N 8.572 128.001 119.600 -0.284 0.000 2.277 43 M HA 0.495 4.976 4.480 0.002 0.000 0.282 43 M C -2.228 173.810 176.300 -0.437 0.000 1.074 43 M CA -0.424 54.753 55.300 -0.205 0.000 0.954 43 M CB 1.419 33.953 32.600 -0.110 0.000 1.672 43 M HN 0.587 nan 8.290 nan 0.000 0.471 44 L N 3.293 124.316 121.223 -0.335 0.000 2.376 44 L HA 0.556 4.897 4.340 0.002 0.000 0.258 44 L C -1.254 175.544 176.870 -0.119 0.000 1.013 44 L CA -0.971 53.712 54.840 -0.263 0.000 0.822 44 L CB 2.544 44.451 42.059 -0.253 0.000 1.388 44 L HN 0.652 nan 8.230 nan 0.000 0.413 45 Y N -0.135 120.148 120.300 -0.027 0.000 2.379 45 Y HA 0.031 4.581 4.550 0.001 0.000 0.337 45 Y C 1.484 177.410 175.900 0.044 0.000 1.238 45 Y CA 0.534 58.640 58.100 0.011 0.000 1.405 45 Y CB 1.250 39.710 38.460 -0.000 0.000 1.310 45 Y HN 0.780 nan 8.280 nan 0.000 0.569 46 G N 1.399 110.356 108.800 0.262 0.000 2.442 46 G HA2 -0.242 3.719 3.960 0.002 0.000 0.219 46 G HA3 -0.242 3.719 3.960 0.002 0.000 0.219 46 G C 1.227 176.211 174.900 0.141 0.000 1.141 46 G CA 0.948 46.154 45.100 0.176 0.000 0.763 46 G HN 0.791 nan 8.290 nan 0.000 0.554 47 E N 0.323 120.594 120.200 0.120 0.000 2.110 47 E HA -0.052 4.298 4.350 0.002 0.000 0.193 47 E C 2.896 179.546 176.600 0.084 0.000 0.988 47 E CA 0.796 57.235 56.400 0.066 0.000 0.804 47 E CB -0.142 29.558 29.700 0.001 0.000 0.745 47 E HN 0.442 nan 8.360 nan 0.000 0.458 48 A N 0.704 123.594 122.820 0.117 0.000 1.929 48 A HA -0.085 4.235 4.320 0.002 0.000 0.216 48 A C 2.441 180.104 177.584 0.132 0.000 1.176 48 A CA 0.692 52.789 52.037 0.101 0.000 0.628 48 A CB -0.420 18.632 19.000 0.087 0.000 0.816 48 A HN 0.098 nan 8.150 nan 0.000 0.444 49 V N 0.300 120.323 119.914 0.183 0.000 2.332 49 V HA -0.286 3.834 4.120 0.002 0.000 0.248 49 V C 2.549 178.788 176.094 0.241 0.000 1.055 49 V CA 2.163 64.640 62.300 0.295 0.000 1.038 49 V CB -0.740 31.276 31.823 0.321 0.000 0.651 49 V HN 0.585 nan 8.190 nan 0.000 0.450 50 L N -0.199 121.113 121.223 0.148 0.000 2.072 50 L HA -0.029 4.312 4.340 0.002 0.000 0.205 50 L C 2.635 179.560 176.870 0.091 0.000 1.079 50 L CA 1.445 56.344 54.840 0.098 0.000 0.752 50 L CB -0.759 41.340 42.059 0.066 0.000 0.906 50 L HN 0.313 nan 8.230 nan 0.000 0.436 51 A N -0.398 122.474 122.820 0.086 0.000 1.970 51 A HA 0.250 4.570 4.320 0.002 0.000 0.216 51 A C 1.802 179.431 177.584 0.076 0.000 1.170 51 A CA 1.452 53.529 52.037 0.066 0.000 0.645 51 A CB -0.191 18.837 19.000 0.048 0.000 0.816 51 A HN 0.384 nan 8.150 nan 0.000 0.447 52 A N -3.095 119.787 122.820 0.103 0.000 2.504 52 A HA 0.399 4.719 4.320 0.002 0.000 0.263 52 A C 0.788 178.449 177.584 0.127 0.000 0.885 52 A CA 0.215 52.307 52.037 0.093 0.000 1.086 52 A CB -0.785 18.244 19.000 0.050 0.000 1.203 52 A HN 0.344 nan 8.150 nan 0.000 0.496 53 Y N 1.343 121.682 120.300 0.065 0.000 2.062 53 Y HA -0.377 4.173 4.550 0.001 0.000 0.273 53 Y C 1.875 177.828 175.900 0.088 0.000 1.206 53 Y CA 2.846 61.003 58.100 0.095 0.000 1.125 53 Y CB 0.142 38.660 38.460 0.097 0.000 0.951 53 Y HN 0.436 nan 8.280 nan 0.000 0.501 54 D N -0.477 120.093 120.400 0.283 0.000 2.117 54 D HA -0.183 4.458 4.640 0.002 0.000 0.197 54 D C 2.110 178.450 176.300 0.066 0.000 0.987 54 D CA 1.783 55.894 54.000 0.184 0.000 0.829 54 D CB -0.415 40.482 40.800 0.162 0.000 0.961 54 D HN 0.755 nan 8.370 nan 0.000 0.460 55 E N 0.419 120.651 120.200 0.052 0.000 2.371 55 E HA -0.044 4.306 4.350 0.002 0.000 0.194 55 E C 2.156 178.752 176.600 -0.006 0.000 1.012 55 E CA 0.284 56.698 56.400 0.024 0.000 0.860 55 E CB -0.195 29.522 29.700 0.028 0.000 0.811 55 E HN 0.307 nan 8.360 nan 0.000 0.502 56 I N 1.894 122.445 120.570 -0.033 0.000 2.406 56 I HA -0.151 4.020 4.170 0.002 0.000 0.249 56 I C 2.964 179.035 176.117 -0.078 0.000 1.122 56 I CA 1.462 62.720 61.300 -0.069 0.000 1.431 56 I CB -0.600 37.333 38.000 -0.111 0.000 1.087 56 I HN 0.226 nan 8.210 nan 0.000 0.424 57 E N 1.095 121.242 120.200 -0.089 0.000 2.110 57 E HA -0.256 4.095 4.350 0.002 0.000 0.193 57 E C 2.098 178.692 176.600 -0.009 0.000 0.988 57 E CA 1.623 57.994 56.400 -0.048 0.000 0.804 57 E CB -0.688 28.978 29.700 -0.056 0.000 0.745 57 E HN 0.515 nan 8.360 nan 0.000 0.458 58 M N -0.038 119.561 119.600 -0.002 0.000 2.099 58 M HA -0.072 4.409 4.480 0.002 0.000 0.262 58 M C 2.837 179.140 176.300 0.005 0.000 1.067 58 M CA 2.693 57.999 55.300 0.010 0.000 1.124 58 M CB -0.068 32.543 32.600 0.017 0.000 1.353 58 M HN 0.414 nan 8.290 nan 0.000 0.410 59 K N -0.268 120.130 120.400 -0.004 0.000 2.147 59 K HA -0.196 4.125 4.320 0.002 0.000 0.205 59 K C 1.593 178.190 176.600 -0.004 0.000 1.049 59 K CA 2.030 58.313 56.287 -0.006 0.000 0.936 59 K CB -1.037 31.456 32.500 -0.012 0.000 0.722 59 K HN 0.489 nan 8.250 nan 0.000 0.446 60 E N 0.189 120.385 120.200 -0.006 0.000 2.106 60 E HA -0.109 4.242 4.350 0.002 0.000 0.192 60 E C 2.108 178.726 176.600 0.030 0.000 0.984 60 E CA 1.275 57.681 56.400 0.009 0.000 0.806 60 E CB -0.007 29.691 29.700 -0.003 0.000 0.750 60 E HN 0.634 nan 8.360 nan 0.000 0.458 61 E N 0.525 120.741 120.200 0.025 0.000 2.106 61 E HA -0.161 4.190 4.350 0.002 0.000 0.192 61 E C 1.794 178.405 176.600 0.019 0.000 0.984 61 E CA 1.216 57.634 56.400 0.031 0.000 0.806 61 E CB -0.093 29.624 29.700 0.028 0.000 0.750 61 E HN 0.345 nan 8.360 nan 0.000 0.458 62 E N 0.076 120.281 120.200 0.009 0.000 2.106 62 E HA -0.199 4.152 4.350 0.002 0.000 0.192 62 E C 1.753 178.343 176.600 -0.016 0.000 0.984 62 E CA 0.919 57.318 56.400 -0.001 0.000 0.806 62 E CB 0.078 29.777 29.700 -0.002 0.000 0.750 62 E HN 0.147 nan 8.360 nan 0.000 0.458 63 K N 0.096 120.486 120.400 -0.017 0.000 2.032 63 K HA -0.170 4.151 4.320 0.002 0.000 0.209 63 K C 2.161 178.688 176.600 -0.122 0.000 1.048 63 K CA 1.220 57.479 56.287 -0.047 0.000 0.927 63 K CB -0.176 32.316 32.500 -0.013 0.000 0.712 63 K HN 0.094 nan 8.250 nan 0.000 0.441 64 A N 1.837 124.610 122.820 -0.079 0.000 1.877 64 A HA -0.238 4.082 4.320 0.002 0.000 0.216 64 A C 2.076 179.612 177.584 -0.080 0.000 1.186 64 A CA 1.802 53.770 52.037 -0.115 0.000 0.620 64 A CB -0.431 18.621 19.000 0.088 0.000 0.822 64 A HN 0.253 nan 8.150 nan 0.000 0.443 65 K N -0.330 120.053 120.400 -0.028 0.000 2.002 65 K HA -0.092 4.228 4.320 0.002 0.000 0.209 65 K C 1.955 178.542 176.600 -0.022 0.000 1.048 65 K CA 1.578 57.858 56.287 -0.011 0.000 0.930 65 K CB -0.356 32.145 32.500 0.001 0.000 0.714 65 K HN 0.459 nan 8.250 nan 0.000 0.438 66 L N 1.013 122.215 121.223 -0.036 0.000 2.046 66 L HA -0.198 4.143 4.340 0.002 0.000 0.208 66 L C 2.534 179.378 176.870 -0.043 0.000 1.077 66 L CA 0.944 55.761 54.840 -0.038 0.000 0.747 66 L CB -0.338 41.697 42.059 -0.040 0.000 0.896 66 L HN 0.280 nan 8.230 nan 0.000 0.432 67 L N -0.454 120.729 121.223 -0.066 0.000 2.027 67 L HA -0.196 4.145 4.340 0.002 0.000 0.206 67 L C 2.865 179.794 176.870 0.098 0.000 1.074 67 L CA 2.033 56.865 54.840 -0.013 0.000 0.745 67 L CB -0.651 41.309 42.059 -0.166 0.000 0.898 67 L HN 0.480 nan 8.230 nan 0.000 0.433 68 T N -3.801 110.773 114.554 0.034 0.000 2.867 68 T HA -0.200 4.151 4.350 0.002 0.000 0.268 68 T C 1.716 176.485 174.700 0.114 0.000 1.057 68 T CA 0.891 63.050 62.100 0.097 0.000 1.136 68 T CB -0.205 68.700 68.868 0.060 0.000 0.874 68 T HN 0.359 nan 8.240 nan 0.000 0.466 69 Q N 0.855 120.689 119.800 0.056 0.000 2.079 69 Q HA -0.024 4.317 4.340 0.002 0.000 0.200 69 Q C 2.456 178.471 176.000 0.025 0.000 0.974 69 Q CA 1.291 57.120 55.803 0.042 0.000 0.840 69 Q CB -0.197 28.550 28.738 0.014 0.000 0.898 69 Q HN 0.587 nan 8.270 nan 0.000 0.430 70 K N 0.434 120.811 120.400 -0.038 0.000 2.020 70 K HA -0.185 4.136 4.320 0.002 0.000 0.212 70 K C 1.689 178.164 176.600 -0.209 0.000 1.050 70 K CA 1.562 57.738 56.287 -0.185 0.000 0.929 70 K CB -0.104 32.179 32.500 -0.363 0.000 0.714 70 K HN 0.070 nan 8.250 nan 0.000 0.443 71 F N 0.792 120.792 119.950 0.083 0.000 2.367 71 F HA -0.030 4.498 4.527 0.002 0.000 0.298 71 F C 2.539 178.543 175.800 0.340 0.000 1.094 71 F CA 0.753 58.868 58.000 0.191 0.000 1.409 71 F CB -0.140 38.979 39.000 0.198 0.000 1.064 71 F HN 0.026 nan 8.300 nan 0.000 0.528 72 S N -0.605 115.313 115.700 0.364 0.000 2.368 72 S HA -0.166 4.305 4.470 0.002 0.000 0.225 72 S C 2.143 176.879 174.600 0.226 0.000 1.030 72 S CA 1.794 60.170 58.200 0.293 0.000 0.999 72 S CB -0.599 62.706 63.200 0.174 0.000 0.844 72 S HN 0.353 nan 8.310 nan 0.000 0.459 73 T N 1.829 116.469 114.554 0.144 0.000 2.708 73 T HA -0.060 4.291 4.350 0.002 0.000 0.266 73 T C 1.430 176.179 174.700 0.081 0.000 1.037 73 T CA 1.221 63.370 62.100 0.082 0.000 1.146 73 T CB -0.481 68.405 68.868 0.031 0.000 0.865 73 T HN 0.405 nan 8.240 nan 0.000 0.435 74 F N 1.040 120.943 119.950 -0.079 0.000 2.091 74 F HA -0.144 4.384 4.527 0.001 0.000 0.299 74 F C 1.659 177.350 175.800 -0.182 0.000 1.103 74 F CA 1.419 59.298 58.000 -0.201 0.000 1.228 74 F CB -0.390 38.394 39.000 -0.362 0.000 0.984 74 F HN 0.112 nan 8.300 nan 0.000 0.477 75 F N 0.268 120.335 119.950 0.196 0.000 2.219 75 F HA -0.066 4.462 4.527 0.001 0.000 0.294 75 F C 2.814 178.609 175.800 -0.008 0.000 1.086 75 F CA 1.579 59.632 58.000 0.088 0.000 1.330 75 F CB -1.449 37.686 39.000 0.225 0.000 1.047 75 F HN 0.016 nan 8.300 nan 0.000 0.495 76 T N -1.917 112.749 114.554 0.188 0.000 2.759 76 T HA -0.211 4.140 4.350 0.002 0.000 0.269 76 T C 1.641 176.350 174.700 0.015 0.000 1.042 76 T CA 1.603 63.753 62.100 0.084 0.000 1.140 76 T CB -0.612 68.296 68.868 0.066 0.000 0.864 76 T HN 0.336 nan 8.240 nan 0.000 0.455 77 E N 1.366 121.548 120.200 -0.030 0.000 2.338 77 E HA 0.021 4.372 4.350 0.002 0.000 0.197 77 E C 2.098 178.640 176.600 -0.098 0.000 1.007 77 E CA 1.172 57.529 56.400 -0.072 0.000 0.849 77 E CB -0.159 29.481 29.700 -0.101 0.000 0.774 77 E HN 0.785 nan 8.360 nan 0.000 0.506 78 K N 0.140 120.472 120.400 -0.114 0.000 2.440 78 K HA 0.291 4.612 4.320 0.002 0.000 0.206 78 K C 0.966 177.557 176.600 -0.016 0.000 1.025 78 K CA 0.463 56.688 56.287 -0.102 0.000 1.135 78 K CB 0.060 32.439 32.500 -0.202 0.000 0.856 78 K HN 0.221 nan 8.250 nan 0.000 0.502 79 G N 0.244 109.046 108.800 0.003 0.000 2.157 79 G HA2 -0.159 3.802 3.960 0.002 0.000 0.248 79 G HA3 -0.159 3.802 3.960 0.002 0.000 0.248 79 G C 0.096 175.016 174.900 0.033 0.000 0.979 79 G CA 0.182 45.290 45.100 0.014 0.000 0.650 79 G HN 0.521 nan 8.290 nan 0.000 0.529 80 I N 0.923 121.538 120.570 0.073 0.000 2.355 80 I HA 0.280 4.451 4.170 0.002 0.000 0.288 80 I C -0.277 175.871 176.117 0.052 0.000 0.999 80 I CA -0.944 60.396 61.300 0.067 0.000 1.163 80 I CB 1.636 39.705 38.000 0.114 0.000 1.316 80 I HN 0.026 nan 8.210 nan 0.000 0.454 81 N N 9.260 127.941 118.700 -0.032 0.000 2.645 81 N HA 0.328 5.069 4.740 0.002 0.000 0.233 81 N C -2.388 173.008 175.510 -0.191 0.000 1.058 81 N CA -1.686 51.315 53.050 -0.081 0.000 0.942 81 N CB 0.687 39.106 38.487 -0.112 0.000 1.210 81 N HN 0.307 nan 8.380 nan 0.000 0.512 82 P HA 0.244 nan 4.420 nan 0.000 0.277 82 P C -0.559 176.622 177.300 -0.199 0.000 1.240 82 P CA -0.262 62.752 63.100 -0.143 0.000 0.798 82 P CB 0.651 32.329 31.700 -0.036 0.000 0.979 83 F N 0.150 120.118 119.950 0.030 0.000 2.410 83 F HA 0.284 4.812 4.527 0.001 0.000 0.334 83 F C 0.745 176.569 175.800 0.041 0.000 1.134 83 F CA -0.025 58.001 58.000 0.043 0.000 1.227 83 F CB 0.724 39.758 39.000 0.056 0.000 1.194 83 F HN -0.039 nan 8.300 nan 0.000 0.571 84 V N 3.181 123.238 119.914 0.239 0.000 2.577 84 V HA 0.496 4.616 4.120 0.002 0.000 0.303 84 V C -0.789 175.375 176.094 0.118 0.000 1.042 84 V CA -0.793 61.592 62.300 0.140 0.000 0.872 84 V CB 1.798 33.688 31.823 0.111 0.000 0.998 84 V HN 0.487 nan 8.190 nan 0.000 0.423 85 V N 6.201 126.158 119.914 0.072 0.000 2.487 85 V HA 0.568 4.689 4.120 0.002 0.000 0.298 85 V C -0.396 175.714 176.094 0.027 0.000 1.028 85 V CA -0.416 61.911 62.300 0.045 0.000 0.860 85 V CB 1.980 33.816 31.823 0.023 0.000 0.991 85 V HN 0.713 nan 8.190 nan 0.000 0.427 86 I N 5.471 126.062 120.570 0.034 0.000 2.406 86 I HA 0.526 4.697 4.170 0.002 0.000 0.290 86 I C -0.125 175.993 176.117 0.001 0.000 0.999 86 I CA -0.566 60.755 61.300 0.035 0.000 1.124 86 I CB 1.625 39.671 38.000 0.076 0.000 1.289 86 I HN 0.464 nan 8.210 nan 0.000 0.441 87 K N 4.852 125.227 120.400 -0.042 0.000 2.306 87 K HA 0.585 4.905 4.320 0.002 0.000 0.236 87 K C -0.969 175.596 176.600 -0.058 0.000 1.013 87 K CA -0.821 55.438 56.287 -0.046 0.000 0.857 87 K CB 2.655 35.117 32.500 -0.064 0.000 1.214 87 K HN 0.529 nan 8.250 nan 0.000 0.449 88 E N -0.218 119.960 120.200 -0.036 0.000 2.234 88 E HA 0.566 4.917 4.350 0.002 0.000 0.266 88 E C -0.720 175.867 176.600 -0.023 0.000 0.877 88 E CA -0.568 55.814 56.400 -0.031 0.000 0.758 88 E CB 1.515 31.213 29.700 -0.003 0.000 1.170 88 E HN 0.781 nan 8.360 nan 0.000 0.415 89 G N 2.862 111.647 108.800 -0.026 0.000 2.368 89 G HA2 -0.055 3.906 3.960 0.002 0.000 0.269 89 G HA3 -0.055 3.906 3.960 0.002 0.000 0.269 89 G C -1.318 173.577 174.900 -0.008 0.000 1.291 89 G CA -0.870 44.224 45.100 -0.010 0.000 0.903 89 G HN 0.437 nan 8.290 nan 0.000 0.483 90 E N 1.225 121.430 120.200 0.007 0.000 2.166 90 E HA 0.307 4.658 4.350 0.002 0.000 0.279 90 E C -1.426 175.201 176.600 0.045 0.000 1.095 90 E CA -1.636 54.779 56.400 0.025 0.000 0.888 90 E CB 1.536 31.255 29.700 0.031 0.000 1.041 90 E HN 0.023 nan 8.360 nan 0.000 0.414 91 P HA -0.170 nan 4.420 nan 0.000 0.215 91 P C 1.455 178.893 177.300 0.231 0.000 1.157 91 P CA 0.723 63.884 63.100 0.102 0.000 0.868 91 P CB 0.237 32.060 31.700 0.204 0.000 0.788 92 V N 0.556 120.663 119.914 0.322 0.000 2.233 92 V HA -0.294 3.827 4.120 0.002 0.000 0.247 92 V C 2.548 178.808 176.094 0.277 0.000 1.050 92 V CA 2.296 64.855 62.300 0.432 0.000 1.010 92 V CB -1.302 30.712 31.823 0.317 0.000 0.637 92 V HN 0.245 nan 8.190 nan 0.000 0.444 93 E N -0.307 119.980 120.200 0.145 0.000 2.070 93 E HA -0.278 4.073 4.350 0.002 0.000 0.197 93 E C 2.272 178.902 176.600 0.051 0.000 1.004 93 E CA 1.934 58.378 56.400 0.073 0.000 0.805 93 E CB -0.128 29.599 29.700 0.045 0.000 0.744 93 E HN 0.441 nan 8.360 nan 0.000 0.451 94 M N 0.410 120.034 119.600 0.039 0.000 2.117 94 M HA -0.123 4.358 4.480 0.002 0.000 0.262 94 M C 2.487 178.776 176.300 -0.019 0.000 1.065 94 M CA 0.910 56.207 55.300 -0.005 0.000 1.114 94 M CB -0.823 31.753 32.600 -0.040 0.000 1.361 94 M HN 0.113 nan 8.290 nan 0.000 0.408 95 V N 0.802 120.711 119.914 -0.010 0.000 2.295 95 V HA -0.239 3.882 4.120 0.002 0.000 0.246 95 V C 2.582 178.699 176.094 0.038 0.000 1.049 95 V CA 1.436 63.718 62.300 -0.029 0.000 1.024 95 V CB -0.701 31.077 31.823 -0.074 0.000 0.648 95 V HN 0.383 nan 8.190 nan 0.000 0.447 96 L N -0.163 121.098 121.223 0.064 0.000 2.046 96 L HA -0.195 4.146 4.340 0.002 0.000 0.208 96 L C 2.641 179.502 176.870 -0.014 0.000 1.077 96 L CA 1.836 56.659 54.840 -0.028 0.000 0.747 96 L CB -0.542 41.453 42.059 -0.107 0.000 0.896 96 L HN 0.374 nan 8.230 nan 0.000 0.432 97 E N 0.630 120.831 120.200 0.001 0.000 2.051 97 E HA -0.290 4.061 4.350 0.002 0.000 0.192 97 E C 1.968 178.584 176.600 0.028 0.000 0.991 97 E CA 1.623 58.027 56.400 0.007 0.000 0.799 97 E CB -0.022 29.681 29.700 0.005 0.000 0.748 97 E HN 0.338 nan 8.360 nan 0.000 0.449 98 E N 0.005 120.221 120.200 0.027 0.000 2.077 98 E HA -0.121 4.230 4.350 0.002 0.000 0.193 98 E C 1.836 178.528 176.600 0.153 0.000 0.989 98 E CA 1.528 57.970 56.400 0.069 0.000 0.800 98 E CB -0.605 29.092 29.700 -0.006 0.000 0.746 98 E HN 0.334 nan 8.360 nan 0.000 0.452 99 A N 0.813 123.676 122.820 0.071 0.000 2.084 99 A HA -0.246 4.075 4.320 0.002 0.000 0.221 99 A C 1.914 179.602 177.584 0.174 0.000 1.161 99 A CA 1.662 53.765 52.037 0.109 0.000 0.653 99 A CB -0.528 18.494 19.000 0.037 0.000 0.802 99 A HN 0.233 nan 8.150 nan 0.000 0.457 100 K N -0.283 120.183 120.400 0.110 0.000 2.211 100 K HA -0.141 4.180 4.320 0.002 0.000 0.204 100 K C 0.165 176.793 176.600 0.047 0.000 1.047 100 K CA 1.328 57.650 56.287 0.059 0.000 0.935 100 K CB -0.111 32.404 32.500 0.025 0.000 0.728 100 K HN 0.457 nan 8.250 nan 0.000 0.452 101 D N -0.924 119.522 120.400 0.077 0.000 2.388 101 D HA 0.084 4.725 4.640 0.002 0.000 0.221 101 D C -0.399 175.667 176.300 -0.390 0.000 1.133 101 D CA 0.271 54.179 54.000 -0.152 0.000 0.831 101 D CB 0.265 40.919 40.800 -0.244 0.000 0.962 101 D HN 0.087 nan 8.370 nan 0.000 0.502 102 Y N -0.391 119.886 120.300 -0.038 0.000 2.662 102 Y HA 0.316 4.867 4.550 0.001 0.000 0.335 102 Y C 1.405 177.284 175.900 -0.035 0.000 1.066 102 Y CA -1.009 57.067 58.100 -0.040 0.000 1.116 102 Y CB 1.182 39.621 38.460 -0.034 0.000 1.308 102 Y HN -0.329 nan 8.280 nan 0.000 0.502 103 N N 0.155 118.931 118.700 0.126 0.000 2.407 103 N HA 0.124 4.865 4.740 0.002 0.000 0.182 103 N C -1.130 174.404 175.510 0.041 0.000 1.079 103 N CA 0.568 53.647 53.050 0.049 0.000 0.882 103 N CB 1.217 39.709 38.487 0.009 0.000 1.106 103 N HN 0.346 nan 8.380 nan 0.000 0.461 104 L N 1.126 122.373 121.223 0.040 0.000 2.493 104 L HA 0.463 4.804 4.340 0.002 0.000 0.265 104 L C -1.830 175.048 176.870 0.013 0.000 0.954 104 L CA -0.822 54.023 54.840 0.010 0.000 0.844 104 L CB 1.990 44.011 42.059 -0.065 0.000 1.302 104 L HN -0.170 nan 8.230 nan 0.000 0.405 105 L N 5.621 126.868 121.223 0.040 0.000 2.296 105 L HA 0.745 5.085 4.340 0.002 0.000 0.286 105 L C -1.244 175.681 176.870 0.091 0.000 1.023 105 L CA 0.098 54.974 54.840 0.059 0.000 0.812 105 L CB 1.251 43.373 42.059 0.105 0.000 1.223 105 L HN 0.567 nan 8.230 nan 0.000 0.421 106 I N 6.282 126.926 120.570 0.123 0.000 2.433 106 I HA 0.533 4.704 4.170 0.002 0.000 0.292 106 I C -0.558 175.725 176.117 0.276 0.000 1.001 106 I CA -0.089 61.298 61.300 0.145 0.000 1.119 106 I CB 1.716 39.749 38.000 0.056 0.000 1.289 106 I HN 0.441 nan 8.210 nan 0.000 0.438 107 I N 4.130 124.820 120.570 0.199 0.000 2.619 107 I HA 0.505 4.676 4.170 0.002 0.000 0.292 107 I C 0.242 176.473 176.117 0.190 0.000 1.100 107 I CA -0.811 60.648 61.300 0.265 0.000 1.043 107 I CB 2.246 40.399 38.000 0.254 0.000 1.239 107 I HN 0.668 nan 8.210 nan 0.000 0.420 108 G N 2.487 111.437 108.800 0.249 0.000 2.355 108 G HA2 0.305 4.266 3.960 0.002 0.000 0.276 108 G HA3 0.305 4.266 3.960 0.002 0.000 0.276 108 G C -0.246 174.755 174.900 0.168 0.000 1.198 108 G CA -0.146 45.055 45.100 0.169 0.000 0.876 108 G HN 0.517 nan 8.290 nan 0.000 0.478 109 S N 1.178 116.971 115.700 0.155 0.000 2.474 109 S HA 0.578 5.049 4.470 0.002 0.000 0.276 109 S C 0.150 174.792 174.600 0.070 0.000 1.227 109 S CA -0.219 58.110 58.200 0.214 0.000 1.050 109 S CB 0.618 63.975 63.200 0.261 0.000 0.939 109 S HN 0.993 nan 8.310 nan 0.000 0.490 110 S N 2.639 118.333 115.700 -0.011 0.000 2.543 110 S HA 0.513 4.984 4.470 0.002 0.000 0.274 110 S C 0.685 175.221 174.600 -0.107 0.000 1.149 110 S CA 0.153 58.328 58.200 -0.041 0.000 0.866 110 S CB 0.753 63.946 63.200 -0.011 0.000 1.111 110 S HN 0.835 nan 8.310 nan 0.000 0.457 111 E N 2.109 122.256 120.200 -0.088 0.000 2.267 111 E HA -0.135 4.216 4.350 0.002 0.000 0.197 111 E C 0.965 177.504 176.600 -0.102 0.000 0.998 111 E CA 2.031 58.368 56.400 -0.104 0.000 0.830 111 E CB -0.999 28.658 29.700 -0.071 0.000 0.751 111 E HN 0.802 nan 8.360 nan 0.000 0.491 112 N N 0.040 118.697 118.700 -0.073 0.000 2.230 112 N HA 0.105 4.846 4.740 0.002 0.000 0.202 112 N C 0.661 176.143 175.510 -0.047 0.000 1.119 112 N CA 0.326 53.345 53.050 -0.051 0.000 0.851 112 N CB 0.770 39.245 38.487 -0.020 0.000 0.990 112 N HN 0.384 nan 8.380 nan 0.000 0.497 113 S N 0.456 116.098 115.700 -0.097 0.000 2.598 113 S HA -0.037 4.434 4.470 0.002 0.000 0.256 113 S C 1.223 175.746 174.600 -0.127 0.000 1.350 113 S CA -0.717 57.422 58.200 -0.103 0.000 0.984 113 S CB 0.140 63.199 63.200 -0.235 0.000 0.930 113 S HN 0.361 nan 8.310 nan 0.000 0.577 114 F N -0.492 119.404 119.950 -0.090 0.000 2.373 114 F HA 0.089 4.617 4.527 0.001 0.000 0.300 114 F C 1.180 176.906 175.800 -0.123 0.000 1.080 114 F CA 0.578 58.523 58.000 -0.093 0.000 1.417 114 F CB -0.732 38.215 39.000 -0.088 0.000 1.070 114 F HN 0.336 nan 8.300 nan 0.000 0.546 115 L N 0.743 121.442 121.223 -0.873 0.000 2.509 115 L HA 0.077 4.418 4.340 0.002 0.000 0.222 115 L C 0.824 177.457 176.870 -0.394 0.000 1.123 115 L CA 0.464 54.885 54.840 -0.698 0.000 0.856 115 L CB -0.968 40.491 42.059 -1.001 0.000 0.985 115 L HN 0.234 nan 8.230 nan 0.000 0.456 116 N N 0.691 119.206 118.700 -0.308 0.000 2.708 116 N HA -0.214 4.527 4.740 0.002 0.000 0.251 116 N C -0.309 175.071 175.510 -0.217 0.000 1.123 116 N CA 1.320 54.249 53.050 -0.201 0.000 0.739 116 N CB -0.993 37.414 38.487 -0.134 0.000 1.113 116 N HN 0.620 nan 8.380 nan 0.000 0.561 117 K N -1.007 119.207 120.400 -0.310 0.000 2.578 117 K HA 0.440 4.761 4.320 0.002 0.000 0.269 117 K C -0.641 175.725 176.600 -0.390 0.000 0.941 117 K CA -0.757 55.355 56.287 -0.291 0.000 0.847 117 K CB 1.668 34.008 32.500 -0.268 0.000 1.397 117 K HN -0.002 nan 8.250 nan 0.000 0.422 118 I N 2.000 122.411 120.570 -0.265 0.000 2.836 118 I HA 0.118 4.289 4.170 0.002 0.000 0.285 118 I C -0.461 175.478 176.117 -0.298 0.000 1.174 118 I CA -0.410 60.759 61.300 -0.218 0.000 1.405 118 I CB 0.337 38.284 38.000 -0.088 0.000 1.385 118 I HN 0.473 nan 8.210 nan 0.000 0.594 119 F N 5.662 125.544 119.950 -0.114 0.000 2.495 119 F HA 0.236 4.764 4.527 0.001 0.000 0.365 119 F C 0.999 176.763 175.800 -0.059 0.000 1.090 119 F CA 0.342 58.290 58.000 -0.086 0.000 1.235 119 F CB 0.983 39.941 39.000 -0.071 0.000 1.119 119 F HN 0.523 nan 8.300 nan 0.000 0.562 120 A N 2.019 124.899 122.820 0.099 0.000 1.938 120 A HA 0.288 4.609 4.320 0.002 0.000 0.207 120 A C 0.690 178.294 177.584 0.033 0.000 1.292 120 A CA 0.578 52.637 52.037 0.038 0.000 0.700 120 A CB 0.074 19.066 19.000 -0.013 0.000 0.947 120 A HN 0.556 nan 8.150 nan 0.000 0.476 121 S N -2.299 113.415 115.700 0.023 0.000 2.595 121 S HA 0.450 4.921 4.470 0.002 0.000 0.281 121 S C 0.643 175.213 174.600 -0.049 0.000 1.117 121 S CA 0.121 58.267 58.200 -0.088 0.000 0.873 121 S CB 0.823 63.893 63.200 -0.216 0.000 1.108 121 S HN 0.607 nan 8.310 nan 0.000 0.477 122 H N 1.376 120.484 119.070 0.064 0.000 2.518 122 H HA 0.122 4.679 4.556 0.001 0.000 0.289 122 H C 1.348 176.717 175.328 0.068 0.000 1.051 122 H CA 1.481 57.564 56.048 0.059 0.000 1.280 122 H CB -0.257 29.526 29.762 0.035 0.000 1.380 122 H HN 0.569 nan 8.280 nan 0.000 0.566 123 Q N 0.610 120.303 119.800 -0.179 0.000 2.451 123 Q HA 0.006 4.347 4.340 0.002 0.000 0.206 123 Q C -0.190 175.824 176.000 0.024 0.000 0.947 123 Q CA 0.054 55.837 55.803 -0.033 0.000 0.937 123 Q CB 0.184 28.861 28.738 -0.102 0.000 1.025 123 Q HN 0.518 nan 8.270 nan 0.000 0.511 124 D N 1.317 121.750 120.400 0.055 0.000 2.525 124 D HA -0.102 4.538 4.640 0.002 0.000 0.235 124 D C 0.505 176.888 176.300 0.139 0.000 1.137 124 D CA 0.431 54.496 54.000 0.108 0.000 0.868 124 D CB 0.720 41.643 40.800 0.205 0.000 1.180 124 D HN 0.061 nan 8.370 nan 0.000 0.465 125 D N 1.462 121.927 120.400 0.108 0.000 2.116 125 D HA -0.247 4.393 4.640 0.002 0.000 0.193 125 D C 1.666 178.053 176.300 0.145 0.000 0.998 125 D CA 1.162 55.221 54.000 0.098 0.000 0.836 125 D CB -0.140 40.701 40.800 0.069 0.000 0.951 125 D HN 0.476 nan 8.370 nan 0.000 0.449 126 F N 0.515 120.512 119.950 0.077 0.000 2.095 126 F HA -0.164 4.364 4.527 0.002 0.000 0.298 126 F C 2.031 177.926 175.800 0.160 0.000 1.104 126 F CA 1.137 59.215 58.000 0.130 0.000 1.232 126 F CB -0.085 39.020 39.000 0.176 0.000 0.987 126 F HN -0.009 nan 8.300 nan 0.000 0.475 127 I N 0.406 121.230 120.570 0.424 0.000 2.163 127 I HA -0.292 3.879 4.170 0.002 0.000 0.243 127 I C 2.283 178.449 176.117 0.082 0.000 1.085 127 I CA 1.324 62.770 61.300 0.243 0.000 1.347 127 I CB -1.618 36.520 38.000 0.231 0.000 1.044 127 I HN 0.288 nan 8.210 nan 0.000 0.408 128 Q N 0.745 120.591 119.800 0.076 0.000 2.224 128 Q HA -0.133 4.208 4.340 0.002 0.000 0.203 128 Q C 2.110 178.100 176.000 -0.017 0.000 0.970 128 Q CA 1.137 56.961 55.803 0.035 0.000 0.865 128 Q CB -0.233 28.532 28.738 0.044 0.000 0.922 128 Q HN 0.550 nan 8.270 nan 0.000 0.445 129 K N 0.094 120.453 120.400 -0.069 0.000 2.314 129 K HA 0.177 4.498 4.320 0.002 0.000 0.198 129 K C 0.583 177.079 176.600 -0.172 0.000 1.045 129 K CA 0.222 56.437 56.287 -0.119 0.000 0.988 129 K CB 0.270 32.682 32.500 -0.145 0.000 0.783 129 K HN 0.016 nan 8.250 nan 0.000 0.484 130 A N 3.075 125.762 122.820 -0.222 0.000 2.548 130 A HA 0.039 4.360 4.320 0.002 0.000 0.247 130 A C -1.467 176.067 177.584 -0.083 0.000 1.067 130 A CA -0.824 51.095 52.037 -0.196 0.000 0.757 130 A CB 0.005 18.922 19.000 -0.140 0.000 0.996 130 A HN 0.082 nan 8.150 nan 0.000 0.504 131 P HA 0.123 nan 4.420 nan 0.000 0.245 131 P C 0.104 177.402 177.300 -0.003 0.000 1.206 131 P CA 0.670 63.754 63.100 -0.026 0.000 0.781 131 P CB -0.311 31.379 31.700 -0.017 0.000 0.994 132 I N -5.032 115.542 120.570 0.005 0.000 3.264 132 I HA 0.678 4.849 4.170 0.002 0.000 0.315 132 I C -3.037 173.097 176.117 0.028 0.000 1.154 132 I CA -3.427 57.888 61.300 0.023 0.000 0.962 132 I CB 1.166 39.193 38.000 0.045 0.000 1.265 132 I HN -0.458 nan 8.210 nan 0.000 0.463 133 P HA 0.217 nan 4.420 nan 0.000 0.266 133 P C -0.986 176.344 177.300 0.050 0.000 1.195 133 P CA -0.080 63.044 63.100 0.040 0.000 0.768 133 P CB 0.755 32.482 31.700 0.044 0.000 0.838 134 V N 4.029 123.972 119.914 0.049 0.000 2.555 134 V HA 0.380 4.500 4.120 0.002 0.000 0.302 134 V C -0.104 176.003 176.094 0.022 0.000 1.038 134 V CA -0.714 61.618 62.300 0.053 0.000 0.887 134 V CB 1.944 33.808 31.823 0.068 0.000 0.991 134 V HN 0.442 nan 8.190 nan 0.000 0.434 135 L N 5.680 126.919 121.223 0.026 0.000 2.325 135 L HA 0.592 4.933 4.340 0.002 0.000 0.281 135 L C -1.263 175.571 176.870 -0.059 0.000 1.004 135 L CA -0.497 54.356 54.840 0.021 0.000 0.823 135 L CB 1.346 43.476 42.059 0.118 0.000 1.236 135 L HN 0.485 nan 8.230 nan 0.000 0.415 136 I N 6.101 126.586 120.570 -0.140 0.000 2.339 136 I HA 0.328 4.499 4.170 0.002 0.000 0.290 136 I C -0.007 176.010 176.117 -0.167 0.000 0.994 136 I CA -0.560 60.603 61.300 -0.229 0.000 1.191 136 I CB 1.703 39.473 38.000 -0.382 0.000 1.343 136 I HN 0.211 nan 8.210 nan 0.000 0.458 137 V N 7.267 127.102 119.914 -0.132 0.000 2.435 137 V HA 0.409 4.530 4.120 0.002 0.000 0.290 137 V C 0.537 176.583 176.094 -0.080 0.000 1.030 137 V CA -0.849 61.346 62.300 -0.175 0.000 0.881 137 V CB 1.942 33.657 31.823 -0.180 0.000 0.983 137 V HN 0.651 nan 8.190 nan 0.000 0.445 138 K N 0.000 120.347 120.400 -0.089 0.000 2.780 138 K HA 0.000 4.321 4.320 0.002 0.000 0.191 138 K CA 0.000 56.269 56.287 -0.030 0.000 0.838 138 K CB 0.000 32.484 32.500 -0.027 0.000 1.064 138 K HN 0.000 nan 8.250 nan 0.000 0.543