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 2okf_1_A DATA FIRST_RESID 4 DATA SEQUENCE RDVFHEVVKT ALKKDGWQIT DDPLTISVGG VNLXXXXXXX KLIAAERQGQ DATA SEQUENCE KIAVEVKSFL KQSSAISEFH TALGQFINYR GALRKVEPDR VLYLAVPLTT DATA SEQUENCE YKTFFQLDFP KEIIIENQVK XLVYDVEQEV IFQWIN 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 4 R HA 0.000 nan 4.340 nan 0.000 0.208 4 R C 0.000 176.425 176.300 0.209 0.000 0.893 4 R CA 0.000 56.213 56.100 0.188 0.000 0.921 4 R CB 0.000 30.352 30.300 0.086 0.000 0.687 5 D N 0.374 120.848 120.400 0.123 0.000 2.144 5 D HA -0.116 4.484 4.640 -0.067 0.000 0.199 5 D C 1.977 178.357 176.300 0.133 0.000 0.984 5 D CA 1.542 55.593 54.000 0.085 0.000 0.834 5 D CB -0.787 40.027 40.800 0.024 0.000 0.955 5 D HN 0.390 nan 8.370 nan 0.000 0.465 6 V N -0.075 119.909 119.914 0.117 0.000 2.255 6 V HA -0.122 3.958 4.120 -0.067 0.000 0.247 6 V C 2.485 178.555 176.094 -0.040 0.000 1.051 6 V CA 1.934 64.237 62.300 0.006 0.000 1.018 6 V CB -0.920 30.853 31.823 -0.083 0.000 0.641 6 V HN 0.314 nan 8.190 nan 0.000 0.445 7 F N -0.362 119.649 119.950 0.102 0.000 2.234 7 F HA -0.116 4.370 4.527 -0.068 0.000 0.299 7 F C 2.396 178.218 175.800 0.037 0.000 1.087 7 F CA 1.911 59.977 58.000 0.109 0.000 1.340 7 F CB -0.723 38.377 39.000 0.167 0.000 1.031 7 F HN 0.242 nan 8.300 nan 0.000 0.500 8 H N 0.147 119.302 119.070 0.141 0.000 2.321 8 H HA -0.128 4.388 4.556 -0.066 0.000 0.300 8 H C 2.162 177.476 175.328 -0.024 0.000 1.087 8 H CA 1.963 58.033 56.048 0.037 0.000 1.319 8 H CB 0.099 29.888 29.762 0.045 0.000 1.379 8 H HN -0.016 nan 8.280 nan 0.000 0.501 9 E N 0.013 120.286 120.200 0.122 0.000 2.106 9 E HA -0.112 4.198 4.350 -0.067 0.000 0.192 9 E C 2.589 179.155 176.600 -0.056 0.000 0.984 9 E CA 0.895 57.316 56.400 0.036 0.000 0.806 9 E CB -0.408 29.318 29.700 0.043 0.000 0.750 9 E HN 0.360 nan 8.360 nan 0.000 0.458 10 V N 1.065 120.930 119.914 -0.082 0.000 2.287 10 V HA -0.235 3.844 4.120 -0.067 0.000 0.248 10 V C 2.558 178.540 176.094 -0.186 0.000 1.053 10 V CA 1.495 63.732 62.300 -0.105 0.000 1.027 10 V CB -0.539 31.237 31.823 -0.078 0.000 0.646 10 V HN 0.072 nan 8.190 nan 0.000 0.447 11 V N -0.459 119.254 119.914 -0.335 0.000 2.427 11 V HA -0.263 3.816 4.120 -0.067 0.000 0.248 11 V C 2.392 178.312 176.094 -0.290 0.000 1.051 11 V CA 1.971 63.989 62.300 -0.470 0.000 1.048 11 V CB -0.730 30.726 31.823 -0.612 0.000 0.666 11 V HN 0.538 nan 8.190 nan 0.000 0.456 12 K N -0.185 120.072 120.400 -0.238 0.000 2.063 12 K HA -0.165 4.115 4.320 -0.067 0.000 0.208 12 K C 2.269 178.826 176.600 -0.071 0.000 1.048 12 K CA 1.946 58.147 56.287 -0.143 0.000 0.928 12 K CB -0.495 31.944 32.500 -0.102 0.000 0.713 12 K HN 0.437 nan 8.250 nan 0.000 0.442 13 T N 0.979 115.494 114.554 -0.064 0.000 2.708 13 T HA -0.169 4.140 4.350 -0.067 0.000 0.266 13 T C 1.972 176.663 174.700 -0.015 0.000 1.037 13 T CA 1.464 63.548 62.100 -0.026 0.000 1.146 13 T CB -0.286 68.567 68.868 -0.025 0.000 0.865 13 T HN 0.353 nan 8.240 nan 0.000 0.435 14 A N 1.066 123.857 122.820 -0.050 0.000 1.902 14 A HA -0.006 4.274 4.320 -0.067 0.000 0.217 14 A C 2.317 179.901 177.584 -0.000 0.000 1.181 14 A CA 1.253 53.270 52.037 -0.033 0.000 0.623 14 A CB -0.889 18.064 19.000 -0.078 0.000 0.818 14 A HN 0.465 nan 8.150 nan 0.000 0.443 15 L N -0.696 120.504 121.223 -0.038 0.000 1.989 15 L HA -0.234 4.066 4.340 -0.067 0.000 0.211 15 L C 2.634 179.645 176.870 0.236 0.000 1.071 15 L CA 1.947 56.820 54.840 0.056 0.000 0.749 15 L CB -0.411 41.626 42.059 -0.037 0.000 0.890 15 L HN 0.349 nan 8.230 nan 0.000 0.431 16 K N -0.075 120.405 120.400 0.134 0.000 2.147 16 K HA -0.178 4.101 4.320 -0.067 0.000 0.205 16 K C 2.090 178.760 176.600 0.115 0.000 1.049 16 K CA 1.156 57.520 56.287 0.130 0.000 0.936 16 K CB -0.062 32.481 32.500 0.073 0.000 0.722 16 K HN 0.251 nan 8.250 nan 0.000 0.446 17 K N 0.684 121.143 120.400 0.098 0.000 2.209 17 K HA -0.136 4.143 4.320 -0.067 0.000 0.204 17 K C 0.802 177.469 176.600 0.111 0.000 1.048 17 K CA 1.202 57.539 56.287 0.084 0.000 0.940 17 K CB 0.044 32.583 32.500 0.066 0.000 0.729 17 K HN 0.080 nan 8.250 nan 0.000 0.451 18 D N -0.869 119.647 120.400 0.194 0.000 2.325 18 D HA 0.081 4.680 4.640 -0.067 0.000 0.225 18 D C 0.679 177.055 176.300 0.128 0.000 1.096 18 D CA 0.441 54.582 54.000 0.235 0.000 0.844 18 D CB 0.709 41.765 40.800 0.427 0.000 0.925 18 D HN 0.349 nan 8.370 nan 0.000 0.513 19 G N 0.028 108.879 108.800 0.085 0.000 2.141 19 G HA2 -0.263 3.657 3.960 -0.067 0.000 0.242 19 G HA3 -0.263 3.657 3.960 -0.067 0.000 0.242 19 G C -0.134 174.686 174.900 -0.134 0.000 0.982 19 G CA -0.418 44.651 45.100 -0.052 0.000 0.662 19 G HN 0.185 nan 8.290 nan 0.000 0.527 20 W N 0.881 122.197 121.300 0.026 0.000 2.218 20 W HA 0.587 5.235 4.660 -0.021 0.000 0.326 20 W C 0.785 177.312 176.519 0.012 0.000 1.276 20 W CA -0.297 57.061 57.345 0.023 0.000 1.210 20 W CB 0.720 30.210 29.460 0.050 0.000 1.143 20 W HN 0.233 nan 8.180 nan 0.000 0.563 21 Q N 3.721 123.640 119.800 0.199 0.000 2.303 21 Q HA 0.265 4.565 4.340 -0.067 0.000 0.257 21 Q C -0.569 175.520 176.000 0.149 0.000 0.941 21 Q CA -0.709 55.168 55.803 0.125 0.000 0.931 21 Q CB 0.678 29.453 28.738 0.061 0.000 1.215 21 Q HN 0.296 nan 8.270 nan 0.000 0.437 22 I N 4.694 125.331 120.570 0.111 0.000 2.452 22 I HA 0.010 4.140 4.170 -0.067 0.000 0.287 22 I C 1.423 177.580 176.117 0.067 0.000 1.079 22 I CA 0.362 61.713 61.300 0.086 0.000 1.387 22 I CB 0.598 38.634 38.000 0.060 0.000 1.404 22 I HN 0.822 nan 8.210 nan 0.000 0.522 23 T N 0.535 115.127 114.554 0.064 0.000 2.990 23 T HA 0.226 4.536 4.350 -0.067 0.000 0.249 23 T C 0.405 175.128 174.700 0.037 0.000 1.039 23 T CA 0.036 62.164 62.100 0.048 0.000 1.036 23 T CB 0.627 69.524 68.868 0.049 0.000 0.994 23 T HN 0.468 nan 8.240 nan 0.000 0.489 24 D N 0.822 121.245 120.400 0.038 0.000 2.927 24 D HA 0.525 5.124 4.640 -0.067 0.000 0.219 24 D C -1.990 174.335 176.300 0.042 0.000 1.248 24 D CA -0.220 53.798 54.000 0.031 0.000 0.861 24 D CB 2.305 43.115 40.800 0.018 0.000 1.677 24 D HN 0.161 nan 8.370 nan 0.000 0.511 25 D N 2.046 122.474 120.400 0.048 0.000 2.333 25 D HA 0.222 4.822 4.640 -0.067 0.000 0.225 25 D C -2.563 173.764 176.300 0.044 0.000 1.345 25 D CA -0.880 53.170 54.000 0.083 0.000 0.971 25 D CB 1.350 42.239 40.800 0.148 0.000 1.451 25 D HN 0.029 nan 8.370 nan 0.000 0.561 26 P HA 0.363 nan 4.420 nan 0.000 0.281 26 P C -0.580 176.718 177.300 -0.004 0.000 1.249 26 P CA -0.853 62.255 63.100 0.014 0.000 0.810 26 P CB 1.065 32.755 31.700 -0.016 0.000 1.008 27 L N 2.853 124.064 121.223 -0.020 0.000 2.315 27 L HA 0.295 4.595 4.340 -0.067 0.000 0.283 27 L C 0.200 177.029 176.870 -0.070 0.000 1.089 27 L CA 0.317 55.133 54.840 -0.039 0.000 0.833 27 L CB -0.132 41.896 42.059 -0.052 0.000 1.170 27 L HN 0.569 nan 8.230 nan 0.000 0.442 28 T N 3.616 118.141 114.554 -0.049 0.000 2.875 28 T HA 0.705 5.015 4.350 -0.067 0.000 0.284 28 T C -0.055 174.616 174.700 -0.048 0.000 0.995 28 T CA -0.592 61.478 62.100 -0.051 0.000 1.060 28 T CB 1.025 69.877 68.868 -0.027 0.000 0.967 28 T HN 0.473 nan 8.240 nan 0.000 0.476 29 I N 2.018 122.560 120.570 -0.048 0.000 2.447 29 I HA 0.399 4.528 4.170 -0.067 0.000 0.287 29 I C -0.308 175.809 176.117 -0.001 0.000 1.023 29 I CA -0.792 60.492 61.300 -0.027 0.000 1.083 29 I CB 2.194 40.173 38.000 -0.036 0.000 1.245 29 I HN 0.606 nan 8.210 nan 0.000 0.434 30 S N 5.044 120.745 115.700 0.002 0.000 2.552 30 S HA 0.739 5.168 4.470 -0.067 0.000 0.314 30 S C -0.865 173.740 174.600 0.010 0.000 1.099 30 S CA -0.616 57.589 58.200 0.009 0.000 1.070 30 S CB 2.148 65.351 63.200 0.005 0.000 0.998 30 S HN 0.424 nan 8.310 nan 0.000 0.474 31 V N 2.434 122.357 119.914 0.014 0.000 3.098 31 V HA 0.678 4.757 4.120 -0.067 0.000 0.294 31 V C 0.292 176.393 176.094 0.011 0.000 1.351 31 V CA 0.342 62.648 62.300 0.011 0.000 0.999 31 V CB 1.457 33.286 31.823 0.011 0.000 1.104 31 V HN 1.260 nan 8.190 nan 0.000 0.438 32 G N 3.688 112.493 108.800 0.008 0.000 2.341 32 G HA2 0.118 4.037 3.960 -0.067 0.000 0.292 32 G HA3 0.118 4.037 3.960 -0.067 0.000 0.292 32 G C 1.528 176.433 174.900 0.007 0.000 1.021 32 G CA 1.330 46.434 45.100 0.007 0.000 0.905 32 G HN 2.743 nan 8.290 nan 0.000 0.508 33 G N -3.527 105.277 108.800 0.007 0.000 2.176 33 G HA2 0.027 3.947 3.960 -0.067 0.000 0.253 33 G HA3 0.027 3.947 3.960 -0.067 0.000 0.253 33 G C 0.262 175.168 174.900 0.010 0.000 0.979 33 G CA 0.520 45.624 45.100 0.007 0.000 0.641 33 G HN 1.708 nan 8.290 nan 0.000 0.530 34 V N 0.237 120.159 119.914 0.013 0.000 2.735 34 V HA 0.497 4.577 4.120 -0.067 0.000 0.310 34 V C -0.209 175.899 176.094 0.024 0.000 1.061 34 V CA -1.009 61.302 62.300 0.018 0.000 0.913 34 V CB 1.958 33.793 31.823 0.021 0.000 1.005 34 V HN 0.341 nan 8.190 nan 0.000 0.428 35 N N 3.749 122.464 118.700 0.026 0.000 2.469 35 N HA 0.607 5.307 4.740 -0.067 0.000 0.253 35 N C -0.908 174.629 175.510 0.046 0.000 0.970 35 N CA -0.620 52.447 53.050 0.027 0.000 0.940 35 N CB 1.521 40.019 38.487 0.018 0.000 1.128 35 N HN 0.409 nan 8.380 nan 0.000 0.503 45 L N 2.187 123.403 121.223 -0.011 0.000 2.485 45 L HA 0.455 4.754 4.340 -0.067 0.000 0.275 45 L C 0.585 177.474 176.870 0.032 0.000 1.207 45 L CA -0.481 54.341 54.840 -0.030 0.000 0.855 45 L CB 0.759 42.708 42.059 -0.184 0.000 1.114 45 L HN 0.614 nan 8.230 nan 0.000 0.485 46 I N 2.573 123.151 120.570 0.013 0.000 2.331 46 I HA 0.371 4.501 4.170 -0.067 0.000 0.292 46 I C 0.282 176.396 176.117 -0.004 0.000 0.998 46 I CA -0.205 61.092 61.300 -0.006 0.000 1.267 46 I CB 1.580 39.515 38.000 -0.107 0.000 1.386 46 I HN 0.609 nan 8.210 nan 0.000 0.476 47 A N 5.469 128.297 122.820 0.014 0.000 2.305 47 A HA 0.920 5.200 4.320 -0.067 0.000 0.322 47 A C -0.359 177.258 177.584 0.055 0.000 1.187 47 A CA -0.298 51.757 52.037 0.029 0.000 0.825 47 A CB 1.055 20.071 19.000 0.027 0.000 1.164 47 A HN 0.846 nan 8.150 nan 0.000 0.498 48 A N 2.111 124.985 122.820 0.090 0.000 2.594 48 A HA 0.870 5.150 4.320 -0.067 0.000 0.291 48 A C -0.827 176.926 177.584 0.282 0.000 1.105 48 A CA -0.259 51.883 52.037 0.175 0.000 0.694 48 A CB 1.286 20.394 19.000 0.180 0.000 1.291 48 A HN 1.182 nan 8.150 nan 0.000 0.410 49 E N 0.068 120.481 120.200 0.354 0.000 2.412 49 E HA 0.758 5.068 4.350 -0.067 0.000 0.279 49 E C -1.061 175.598 176.600 0.099 0.000 0.984 49 E CA -1.007 55.574 56.400 0.302 0.000 0.788 49 E CB 2.050 31.826 29.700 0.128 0.000 1.277 49 E HN 0.652 nan 8.360 nan 0.000 0.455 50 R N 1.251 121.622 120.500 -0.216 0.000 2.508 50 R HA 0.096 4.396 4.340 -0.067 0.000 0.283 50 R C -0.931 175.148 176.300 -0.368 0.000 1.120 50 R CA -0.343 55.436 56.100 -0.535 0.000 0.958 50 R CB 1.123 30.561 30.300 -1.436 0.000 1.215 50 R HN 0.609 nan 8.270 nan 0.000 0.427 51 Q N 1.914 121.567 119.800 -0.244 0.000 2.435 51 Q HA -0.232 4.068 4.340 -0.067 0.000 0.312 51 Q C 0.659 176.589 176.000 -0.118 0.000 1.333 51 Q CA 1.629 57.332 55.803 -0.166 0.000 0.883 51 Q CB -1.537 27.092 28.738 -0.181 0.000 1.170 51 Q HN 1.215 nan 8.270 nan 0.000 0.443 52 G N -0.337 108.412 108.800 -0.085 0.000 2.212 52 G HA2 -0.400 3.520 3.960 -0.067 0.000 0.266 52 G HA3 -0.400 3.520 3.960 -0.067 0.000 0.266 52 G C 0.117 175.005 174.900 -0.019 0.000 0.978 52 G CA 0.725 45.800 45.100 -0.042 0.000 0.632 52 G HN 0.483 nan 8.290 nan 0.000 0.537 53 Q N 0.930 120.709 119.800 -0.034 0.000 2.295 53 Q HA 0.513 4.813 4.340 -0.067 0.000 0.259 53 Q C 0.038 176.121 176.000 0.138 0.000 0.976 53 Q CA -0.102 55.719 55.803 0.030 0.000 0.923 53 Q CB 0.279 29.015 28.738 -0.004 0.000 1.185 53 Q HN 0.425 nan 8.270 nan 0.000 0.410 54 K N 4.946 125.425 120.400 0.132 0.000 2.159 54 K HA 0.529 4.809 4.320 -0.067 0.000 0.266 54 K C -0.443 176.254 176.600 0.161 0.000 0.975 54 K CA -0.542 55.836 56.287 0.151 0.000 0.865 54 K CB 1.201 33.753 32.500 0.086 0.000 1.087 54 K HN 0.624 nan 8.250 nan 0.000 0.446 55 I N -1.772 118.893 120.570 0.159 0.000 3.074 55 I HA 0.816 4.945 4.170 -0.067 0.000 0.310 55 I C -1.320 174.855 176.117 0.097 0.000 1.153 55 I CA -1.139 60.242 61.300 0.135 0.000 0.993 55 I CB 2.415 40.430 38.000 0.025 0.000 1.237 55 I HN 0.559 nan 8.210 nan 0.000 0.443 56 A N 3.569 126.462 122.820 0.121 0.000 2.371 56 A HA 0.831 5.111 4.320 -0.067 0.000 0.311 56 A C -1.179 176.484 177.584 0.131 0.000 1.068 56 A CA -0.631 51.448 52.037 0.070 0.000 0.744 56 A CB 1.859 20.866 19.000 0.012 0.000 1.239 56 A HN 0.576 nan 8.150 nan 0.000 0.435 57 V N 2.021 121.982 119.914 0.079 0.000 2.483 57 V HA 0.362 4.442 4.120 -0.067 0.000 0.297 57 V C -0.031 176.118 176.094 0.093 0.000 1.027 57 V CA -0.516 61.849 62.300 0.109 0.000 0.855 57 V CB 1.596 33.422 31.823 0.005 0.000 0.995 57 V HN 0.972 nan 8.190 nan 0.000 0.424 58 E N 4.307 124.618 120.200 0.184 0.000 2.044 58 E HA 0.392 4.702 4.350 -0.067 0.000 0.282 58 E C -1.030 175.692 176.600 0.203 0.000 1.031 58 E CA -0.387 56.148 56.400 0.224 0.000 0.824 58 E CB 1.288 31.202 29.700 0.357 0.000 1.076 58 E HN 0.526 nan 8.360 nan 0.000 0.395 59 V N 5.898 125.903 119.914 0.151 0.000 2.461 59 V HA 0.248 4.328 4.120 -0.067 0.000 0.275 59 V C 0.182 176.378 176.094 0.171 0.000 1.047 59 V CA -0.237 62.148 62.300 0.141 0.000 0.955 59 V CB 1.046 32.915 31.823 0.078 0.000 0.988 59 V HN 0.561 nan 8.190 nan 0.000 0.471 60 K N 2.632 123.165 120.400 0.222 0.000 2.371 60 K HA 0.479 4.759 4.320 -0.067 0.000 0.251 60 K C 0.575 177.261 176.600 0.143 0.000 0.934 60 K CA -0.374 55.983 56.287 0.116 0.000 0.798 60 K CB 2.198 34.764 32.500 0.109 0.000 1.204 60 K HN 0.671 nan 8.250 nan 0.000 0.427 61 S N 0.360 115.960 115.700 -0.167 0.000 2.505 61 S HA 0.145 4.574 4.470 -0.067 0.000 0.216 61 S C 0.341 174.827 174.600 -0.191 0.000 1.018 61 S CA -0.250 57.659 58.200 -0.485 0.000 0.911 61 S CB -0.401 61.959 63.200 -1.399 0.000 0.818 61 S HN 0.571 nan 8.310 nan 0.000 0.497 62 F N 1.826 121.654 119.950 -0.203 0.000 2.866 62 F HA -0.151 4.335 4.527 -0.068 0.000 0.254 62 F C 0.059 175.751 175.800 -0.181 0.000 1.009 62 F CA -0.022 57.879 58.000 -0.165 0.000 0.907 62 F CB -1.655 37.270 39.000 -0.125 0.000 0.859 62 F HN 0.282 nan 8.300 nan 0.000 0.842 63 L N 0.250 121.400 121.223 -0.122 0.000 2.426 63 L HA 0.048 4.348 4.340 -0.067 0.000 0.271 63 L C 1.645 178.489 176.870 -0.044 0.000 1.169 63 L CA -0.327 54.463 54.840 -0.082 0.000 0.836 63 L CB 0.744 42.745 42.059 -0.097 0.000 1.112 63 L HN 0.053 nan 8.230 nan 0.000 0.465 64 K N 1.124 121.512 120.400 -0.019 0.000 2.520 64 K HA -0.175 4.105 4.320 -0.067 0.000 0.197 64 K C 2.136 178.724 176.600 -0.021 0.000 1.043 64 K CA 1.230 57.507 56.287 -0.017 0.000 0.944 64 K CB -0.912 31.586 32.500 -0.003 0.000 0.770 64 K HN 0.826 nan 8.250 nan 0.000 0.480 65 Q N 0.336 120.122 119.800 -0.024 0.000 2.170 65 Q HA -0.005 4.295 4.340 -0.067 0.000 0.203 65 Q C 1.420 177.404 176.000 -0.027 0.000 0.976 65 Q CA 1.667 57.458 55.803 -0.021 0.000 0.858 65 Q CB -0.144 28.582 28.738 -0.020 0.000 0.907 65 Q HN 0.509 nan 8.270 nan 0.000 0.433 66 S N -0.569 115.106 115.700 -0.041 0.000 2.671 66 S HA 0.556 4.986 4.470 -0.067 0.000 0.299 66 S C -0.135 174.436 174.600 -0.050 0.000 1.116 66 S CA -0.198 57.978 58.200 -0.041 0.000 0.912 66 S CB 1.877 65.047 63.200 -0.049 0.000 1.130 66 S HN 0.814 nan 8.310 nan 0.000 0.501 67 S N 1.031 116.706 115.700 -0.042 0.000 2.560 67 S HA 0.342 4.771 4.470 -0.067 0.000 0.284 67 S C 1.284 175.821 174.600 -0.104 0.000 1.327 67 S CA -0.185 57.981 58.200 -0.056 0.000 1.055 67 S CB 0.681 63.863 63.200 -0.029 0.000 0.868 67 S HN 0.886 nan 8.310 nan 0.000 0.506 68 A N 2.655 125.364 122.820 -0.184 0.000 1.933 68 A HA -0.077 4.202 4.320 -0.067 0.000 0.218 68 A C 1.947 179.279 177.584 -0.420 0.000 1.175 68 A CA 1.461 53.258 52.037 -0.400 0.000 0.628 68 A CB -0.853 17.619 19.000 -0.880 0.000 0.814 68 A HN 0.941 nan 8.150 nan 0.000 0.444 69 I N 0.816 121.259 120.570 -0.211 0.000 2.226 69 I HA -0.215 3.914 4.170 -0.067 0.000 0.245 69 I C 2.713 178.709 176.117 -0.201 0.000 1.100 69 I CA 2.208 63.477 61.300 -0.052 0.000 1.374 69 I CB -0.370 37.654 38.000 0.040 0.000 1.057 69 I HN 0.433 nan 8.210 nan 0.000 0.413 70 S N -0.219 115.427 115.700 -0.090 0.000 2.368 70 S HA -0.214 4.215 4.470 -0.067 0.000 0.225 70 S C 1.894 176.497 174.600 0.005 0.000 1.030 70 S CA 1.371 59.581 58.200 0.017 0.000 0.999 70 S CB -0.900 62.326 63.200 0.043 0.000 0.844 70 S HN 0.629 nan 8.310 nan 0.000 0.459 71 E N 0.353 120.519 120.200 -0.057 0.000 2.110 71 E HA -0.057 4.253 4.350 -0.067 0.000 0.193 71 E C 1.747 178.343 176.600 -0.006 0.000 0.988 71 E CA 1.211 57.522 56.400 -0.149 0.000 0.804 71 E CB -0.310 29.161 29.700 -0.381 0.000 0.745 71 E HN 0.591 nan 8.360 nan 0.000 0.458 72 F N 1.595 121.556 119.950 0.019 0.000 2.146 72 F HA -0.193 4.293 4.527 -0.068 0.000 0.298 72 F C 2.155 178.064 175.800 0.183 0.000 1.096 72 F CA 1.532 59.670 58.000 0.230 0.000 1.275 72 F CB -0.288 38.889 39.000 0.295 0.000 1.008 72 F HN 0.059 nan 8.300 nan 0.000 0.480 73 H N -0.449 118.648 119.070 0.045 0.000 2.289 73 H HA -0.149 4.367 4.556 -0.067 0.000 0.296 73 H C 2.271 177.541 175.328 -0.098 0.000 1.091 73 H CA 2.168 58.165 56.048 -0.085 0.000 1.274 73 H CB -1.179 28.582 29.762 -0.001 0.000 1.364 73 H HN 0.215 nan 8.280 nan 0.000 0.490 74 T N 0.988 115.598 114.554 0.093 0.000 2.777 74 T HA -0.060 4.250 4.350 -0.067 0.000 0.266 74 T C 2.323 177.025 174.700 0.004 0.000 1.040 74 T CA 1.288 63.402 62.100 0.022 0.000 1.141 74 T CB -0.458 68.413 68.868 0.006 0.000 0.868 74 T HN 0.470 nan 8.240 nan 0.000 0.444 75 A N 1.264 124.105 122.820 0.035 0.000 1.908 75 A HA -0.043 4.237 4.320 -0.067 0.000 0.218 75 A C 2.240 179.892 177.584 0.113 0.000 1.181 75 A CA 1.356 53.461 52.037 0.114 0.000 0.627 75 A CB -0.791 18.366 19.000 0.262 0.000 0.818 75 A HN 0.405 nan 8.150 nan 0.000 0.445 76 L N -0.035 121.167 121.223 -0.035 0.000 2.027 76 L HA 0.032 4.331 4.340 -0.067 0.000 0.206 76 L C 2.425 179.295 176.870 0.001 0.000 1.074 76 L CA 2.351 57.135 54.840 -0.093 0.000 0.745 76 L CB -1.153 40.637 42.059 -0.449 0.000 0.898 76 L HN 0.291 nan 8.230 nan 0.000 0.433 77 G N -1.447 107.324 108.800 -0.047 0.000 2.421 77 G HA2 -0.286 3.633 3.960 -0.067 0.000 0.216 77 G HA3 -0.286 3.633 3.960 -0.067 0.000 0.216 77 G C 1.465 176.286 174.900 -0.132 0.000 1.171 77 G CA 0.778 45.840 45.100 -0.063 0.000 0.775 77 G HN 0.531 nan 8.290 nan 0.000 0.543 78 Q N -0.879 118.816 119.800 -0.176 0.000 2.061 78 Q HA -0.136 4.164 4.340 -0.067 0.000 0.204 78 Q C 2.235 177.970 176.000 -0.442 0.000 0.984 78 Q CA 1.439 56.958 55.803 -0.475 0.000 0.846 78 Q CB -0.299 28.259 28.738 -0.300 0.000 0.902 78 Q HN 0.533 nan 8.270 nan 0.000 0.421 79 F N 1.167 121.018 119.950 -0.164 0.000 2.069 79 F HA -0.258 4.227 4.527 -0.069 0.000 0.298 79 F C 1.934 177.709 175.800 -0.041 0.000 1.113 79 F CA 1.176 59.165 58.000 -0.017 0.000 1.214 79 F CB -0.084 38.944 39.000 0.047 0.000 0.978 79 F HN 0.002 nan 8.300 nan 0.000 0.474 80 I N 0.636 121.274 120.570 0.113 0.000 2.226 80 I HA -0.319 3.810 4.170 -0.067 0.000 0.245 80 I C 1.991 178.056 176.117 -0.087 0.000 1.100 80 I CA 1.686 63.007 61.300 0.034 0.000 1.374 80 I CB -1.750 36.288 38.000 0.064 0.000 1.057 80 I HN 0.300 nan 8.210 nan 0.000 0.413 81 N N -0.084 118.524 118.700 -0.152 0.000 2.084 81 N HA -0.214 4.486 4.740 -0.067 0.000 0.190 81 N C 1.933 177.399 175.510 -0.074 0.000 1.030 81 N CA 1.102 54.065 53.050 -0.145 0.000 0.849 81 N CB -0.172 38.185 38.487 -0.217 0.000 1.012 81 N HN 0.209 nan 8.380 nan 0.000 0.423 82 Y N 1.186 121.422 120.300 -0.106 0.000 2.181 82 Y HA -0.086 4.424 4.550 -0.067 0.000 0.288 82 Y C 2.463 178.243 175.900 -0.200 0.000 1.146 82 Y CA 0.733 58.751 58.100 -0.137 0.000 1.164 82 Y CB -0.726 37.653 38.460 -0.136 0.000 0.982 82 Y HN 0.032 nan 8.280 nan 0.000 0.515 83 R N 0.168 120.558 120.500 -0.184 0.000 2.073 83 R HA -0.121 4.179 4.340 -0.067 0.000 0.234 83 R C 2.530 178.768 176.300 -0.103 0.000 1.134 83 R CA 1.555 57.509 56.100 -0.243 0.000 0.952 83 R CB -0.799 29.261 30.300 -0.401 0.000 0.850 83 R HN 0.402 nan 8.270 nan 0.000 0.433 84 G N -0.232 108.527 108.800 -0.068 0.000 2.422 84 G HA2 -0.243 3.677 3.960 -0.067 0.000 0.218 84 G HA3 -0.243 3.677 3.960 -0.067 0.000 0.218 84 G C 1.497 176.388 174.900 -0.014 0.000 1.146 84 G CA 0.704 45.785 45.100 -0.032 0.000 0.769 84 G HN 0.490 nan 8.290 nan 0.000 0.547 85 A N 0.603 123.425 122.820 0.003 0.000 1.873 85 A HA 0.139 4.418 4.320 -0.067 0.000 0.215 85 A C 2.416 180.002 177.584 0.002 0.000 1.186 85 A CA 1.144 53.192 52.037 0.018 0.000 0.616 85 A CB -0.427 18.607 19.000 0.057 0.000 0.823 85 A HN 0.334 nan 8.150 nan 0.000 0.442 86 L N -0.949 120.268 121.223 -0.009 0.000 2.083 86 L HA -0.200 4.100 4.340 -0.067 0.000 0.209 86 L C 2.818 179.676 176.870 -0.020 0.000 1.083 86 L CA 1.272 56.100 54.840 -0.021 0.000 0.752 86 L CB -0.455 41.581 42.059 -0.040 0.000 0.899 86 L HN 0.367 nan 8.230 nan 0.000 0.433 87 R N 0.083 120.569 120.500 -0.023 0.000 2.103 87 R HA -0.151 4.149 4.340 -0.067 0.000 0.242 87 R C 1.676 177.970 176.300 -0.009 0.000 1.142 87 R CA 1.093 57.184 56.100 -0.017 0.000 0.960 87 R CB -0.125 30.166 30.300 -0.016 0.000 0.858 87 R HN 0.228 nan 8.270 nan 0.000 0.439 88 K N -0.030 120.366 120.400 -0.007 0.000 2.404 88 K HA 0.098 4.378 4.320 -0.067 0.000 0.194 88 K C 1.252 177.851 176.600 -0.002 0.000 1.023 88 K CA 0.359 56.644 56.287 -0.003 0.000 1.094 88 K CB 1.076 33.575 32.500 -0.001 0.000 0.841 88 K HN 0.086 nan 8.250 nan 0.000 0.523 89 V N -0.265 119.647 119.914 -0.003 0.000 3.103 89 V HA 0.104 4.183 4.120 -0.067 0.000 0.229 89 V C -0.053 176.039 176.094 -0.003 0.000 1.304 89 V CA 0.211 62.509 62.300 -0.003 0.000 1.298 89 V CB 0.689 32.510 31.823 -0.004 0.000 1.093 89 V HN 0.130 nan 8.190 nan 0.000 0.489 90 E N 1.535 121.732 120.200 -0.005 0.000 3.132 90 E HA 0.226 4.536 4.350 -0.067 0.000 0.241 90 E C -2.200 174.399 176.600 -0.003 0.000 1.196 90 E CA -1.328 55.071 56.400 -0.002 0.000 0.869 90 E CB 1.687 31.386 29.700 -0.002 0.000 1.387 90 E HN 0.341 nan 8.360 nan 0.000 0.393 91 P HA -0.090 nan 4.420 nan 0.000 0.230 91 P C 0.246 177.546 177.300 0.001 0.000 1.158 91 P CA 0.765 63.863 63.100 -0.004 0.000 0.769 91 P CB 0.462 32.161 31.700 -0.003 0.000 0.807 92 D N -0.574 119.830 120.400 0.007 0.000 2.339 92 D HA 0.021 4.620 4.640 -0.067 0.000 0.217 92 D C 0.813 177.128 176.300 0.025 0.000 1.050 92 D CA 0.200 54.208 54.000 0.014 0.000 0.856 92 D CB 0.309 41.118 40.800 0.015 0.000 0.922 92 D HN 0.210 nan 8.370 nan 0.000 0.518 93 R N 1.340 121.853 120.500 0.021 0.000 2.215 93 R HA 0.325 4.625 4.340 -0.067 0.000 0.336 93 R C -0.925 175.389 176.300 0.024 0.000 0.996 93 R CA -0.318 55.804 56.100 0.035 0.000 0.847 93 R CB 0.892 31.209 30.300 0.027 0.000 1.127 93 R HN -0.268 nan 8.270 nan 0.000 0.465 94 V N 6.279 126.226 119.914 0.056 0.000 2.432 94 V HA 0.186 4.266 4.120 -0.067 0.000 0.275 94 V C 0.019 176.116 176.094 0.005 0.000 1.043 94 V CA -0.734 61.572 62.300 0.009 0.000 0.925 94 V CB 1.221 33.070 31.823 0.042 0.000 0.985 94 V HN 0.619 nan 8.190 nan 0.000 0.466 95 L N 6.469 127.615 121.223 -0.127 0.000 2.305 95 L HA 0.503 4.803 4.340 -0.067 0.000 0.281 95 L C -0.981 175.812 176.870 -0.129 0.000 1.085 95 L CA 0.319 55.103 54.840 -0.093 0.000 0.813 95 L CB 0.530 42.420 42.059 -0.280 0.000 1.157 95 L HN 0.535 nan 8.230 nan 0.000 0.436 96 Y N 4.419 124.877 120.300 0.264 0.000 2.446 96 Y HA 0.511 5.020 4.550 -0.069 0.000 0.345 96 Y C -0.576 175.542 175.900 0.363 0.000 0.984 96 Y CA -0.881 57.429 58.100 0.350 0.000 1.058 96 Y CB 1.860 40.493 38.460 0.289 0.000 1.220 96 Y HN 0.483 nan 8.280 nan 0.000 0.455 97 L N 3.333 124.823 121.223 0.445 0.000 2.265 97 L HA 0.742 5.042 4.340 -0.067 0.000 0.288 97 L C -0.188 176.822 176.870 0.234 0.000 1.058 97 L CA -0.352 54.680 54.840 0.320 0.000 0.809 97 L CB 0.191 42.347 42.059 0.163 0.000 1.179 97 L HN 0.700 nan 8.230 nan 0.000 0.429 98 A N 5.957 128.921 122.820 0.240 0.000 2.309 98 A HA 0.637 4.916 4.320 -0.067 0.000 0.290 98 A C -0.564 177.264 177.584 0.407 0.000 1.206 98 A CA -0.052 52.130 52.037 0.242 0.000 0.850 98 A CB 0.410 19.473 19.000 0.105 0.000 1.118 98 A HN 1.116 nan 8.150 nan 0.000 0.523 99 V N 0.525 120.629 119.914 0.317 0.000 2.876 99 V HA 0.759 4.839 4.120 -0.067 0.000 0.312 99 V C -3.177 172.808 176.094 -0.181 0.000 1.085 99 V CA -2.748 59.680 62.300 0.213 0.000 0.945 99 V CB 1.891 33.794 31.823 0.132 0.000 1.017 99 V HN 0.598 nan 8.190 nan 0.000 0.428 100 P HA 0.176 nan 4.420 nan 0.000 0.269 100 P C 0.648 177.815 177.300 -0.222 0.000 1.209 100 P CA -0.208 62.548 63.100 -0.574 0.000 0.776 100 P CB 0.755 32.306 31.700 -0.247 0.000 0.876 101 L N 3.573 124.665 121.223 -0.218 0.000 2.079 101 L HA -0.180 4.120 4.340 -0.067 0.000 0.210 101 L C 2.112 178.973 176.870 -0.015 0.000 1.081 101 L CA 2.737 57.528 54.840 -0.083 0.000 0.752 101 L CB -1.832 40.115 42.059 -0.187 0.000 0.896 101 L HN 0.490 nan 8.230 nan 0.000 0.433 102 T N -4.958 109.566 114.554 -0.049 0.000 2.720 102 T HA -0.197 4.113 4.350 -0.067 0.000 0.268 102 T C 1.775 176.472 174.700 -0.005 0.000 1.037 102 T CA 1.923 64.007 62.100 -0.027 0.000 1.144 102 T CB -1.206 67.650 68.868 -0.020 0.000 0.864 102 T HN 0.382 nan 8.240 nan 0.000 0.444 103 T N 0.748 115.307 114.554 0.008 0.000 2.777 103 T HA -0.053 4.256 4.350 -0.067 0.000 0.266 103 T C 1.519 176.295 174.700 0.127 0.000 1.040 103 T CA 1.362 63.464 62.100 0.004 0.000 1.141 103 T CB -0.694 68.146 68.868 -0.047 0.000 0.868 103 T HN 0.499 nan 8.240 nan 0.000 0.444 104 Y N 2.243 122.585 120.300 0.070 0.000 2.165 104 Y HA -0.147 4.364 4.550 -0.065 0.000 0.286 104 Y C 2.093 178.029 175.900 0.060 0.000 1.155 104 Y CA 1.346 59.514 58.100 0.113 0.000 1.164 104 Y CB -0.209 38.260 38.460 0.014 0.000 0.978 104 Y HN 0.085 nan 8.280 nan 0.000 0.513 105 K N -0.852 119.511 120.400 -0.061 0.000 2.366 105 K HA -0.027 4.253 4.320 -0.067 0.000 0.198 105 K C 1.665 178.177 176.600 -0.147 0.000 1.044 105 K CA 1.310 57.507 56.287 -0.151 0.000 0.973 105 K CB 0.026 32.486 32.500 -0.067 0.000 0.767 105 K HN 0.544 nan 8.250 nan 0.000 0.475 106 T N -1.820 112.667 114.554 -0.112 0.000 3.556 106 T HA 0.016 4.326 4.350 -0.067 0.000 0.204 106 T C 1.535 176.145 174.700 -0.149 0.000 0.896 106 T CA -0.299 61.738 62.100 -0.104 0.000 1.380 106 T CB -0.832 68.001 68.868 -0.058 0.000 1.584 106 T HN 0.025 nan 8.240 nan 0.000 0.411 107 F N 1.897 121.647 119.950 -0.333 0.000 2.091 107 F HA 0.053 4.539 4.527 -0.068 0.000 0.299 107 F C 1.648 177.069 175.800 -0.631 0.000 1.103 107 F CA 1.133 58.819 58.000 -0.524 0.000 1.228 107 F CB -0.714 37.829 39.000 -0.763 0.000 0.984 107 F HN 0.183 nan 8.300 nan 0.000 0.477 108 F N 0.017 119.745 119.950 -0.371 0.000 2.802 108 F HA -0.020 4.468 4.527 -0.065 0.000 0.300 108 F C 1.920 177.432 175.800 -0.480 0.000 1.168 108 F CA 0.402 58.107 58.000 -0.492 0.000 1.433 108 F CB -0.493 38.315 39.000 -0.320 0.000 1.115 108 F HN 0.068 nan 8.300 nan 0.000 0.582 109 Q N -0.018 119.590 119.800 -0.320 0.000 2.356 109 Q HA 0.220 4.519 4.340 -0.067 0.000 0.205 109 Q C 0.675 176.530 176.000 -0.242 0.000 0.901 109 Q CA 0.175 55.816 55.803 -0.271 0.000 0.938 109 Q CB 0.189 28.782 28.738 -0.242 0.000 1.081 109 Q HN 0.362 nan 8.270 nan 0.000 0.517 110 L N 1.768 122.800 121.223 -0.319 0.000 2.456 110 L HA -0.017 4.282 4.340 -0.067 0.000 0.272 110 L C 1.240 177.972 176.870 -0.230 0.000 1.189 110 L CA -0.352 54.324 54.840 -0.272 0.000 0.846 110 L CB 0.413 42.264 42.059 -0.348 0.000 1.111 110 L HN -0.055 nan 8.230 nan 0.000 0.475 111 D N 1.491 121.815 120.400 -0.128 0.000 2.123 111 D HA -0.243 4.357 4.640 -0.067 0.000 0.196 111 D C 1.599 177.860 176.300 -0.064 0.000 0.992 111 D CA 1.503 55.457 54.000 -0.078 0.000 0.833 111 D CB -0.059 40.726 40.800 -0.026 0.000 0.954 111 D HN 0.541 nan 8.370 nan 0.000 0.455 112 F N 1.465 121.316 119.950 -0.166 0.000 2.060 112 F HA -0.049 4.439 4.527 -0.066 0.000 0.295 112 F C -1.029 174.681 175.800 -0.150 0.000 1.120 112 F CA 0.953 58.881 58.000 -0.121 0.000 1.205 112 F CB -1.218 37.728 39.000 -0.089 0.000 0.986 112 F HN -0.024 nan 8.300 nan 0.000 0.470 113 P HA -0.204 nan 4.420 nan 0.000 0.217 113 P C 1.356 178.440 177.300 -0.360 0.000 1.150 113 P CA 2.006 64.718 63.100 -0.646 0.000 0.832 113 P CB -0.257 30.650 31.700 -1.322 0.000 0.787 114 K N 0.254 120.480 120.400 -0.289 0.000 2.032 114 K HA -0.255 4.025 4.320 -0.067 0.000 0.209 114 K C 2.158 178.678 176.600 -0.133 0.000 1.048 114 K CA 1.850 58.047 56.287 -0.151 0.000 0.927 114 K CB -0.304 32.109 32.500 -0.144 0.000 0.712 114 K HN -0.101 nan 8.250 nan 0.000 0.441 115 E N 0.794 120.887 120.200 -0.179 0.000 2.072 115 E HA -0.149 4.161 4.350 -0.067 0.000 0.191 115 E C 1.870 178.376 176.600 -0.157 0.000 0.985 115 E CA 1.243 57.556 56.400 -0.144 0.000 0.801 115 E CB -0.103 29.522 29.700 -0.125 0.000 0.750 115 E HN 0.292 nan 8.360 nan 0.000 0.452 116 I N 1.008 121.413 120.570 -0.275 0.000 2.226 116 I HA -0.244 3.886 4.170 -0.067 0.000 0.245 116 I C 2.196 178.313 176.117 -0.000 0.000 1.100 116 I CA 0.913 62.118 61.300 -0.158 0.000 1.374 116 I CB -0.941 36.945 38.000 -0.190 0.000 1.057 116 I HN 0.252 nan 8.210 nan 0.000 0.413 117 I N 1.305 121.898 120.570 0.038 0.000 2.163 117 I HA -0.284 3.846 4.170 -0.067 0.000 0.243 117 I C 2.699 178.802 176.117 -0.023 0.000 1.085 117 I CA 1.769 63.086 61.300 0.029 0.000 1.347 117 I CB -0.844 37.153 38.000 -0.005 0.000 1.044 117 I HN 0.264 nan 8.210 nan 0.000 0.408 118 I N -1.417 119.136 120.570 -0.028 0.000 2.439 118 I HA -0.144 3.986 4.170 -0.067 0.000 0.251 118 I C 2.080 178.190 176.117 -0.012 0.000 1.139 118 I CA 1.179 62.467 61.300 -0.019 0.000 1.438 118 I CB -0.751 37.239 38.000 -0.016 0.000 1.085 118 I HN 0.141 nan 8.210 nan 0.000 0.427 119 E N 1.580 121.770 120.200 -0.017 0.000 2.204 119 E HA -0.120 4.190 4.350 -0.067 0.000 0.195 119 E C 1.011 177.617 176.600 0.010 0.000 0.990 119 E CA 0.959 57.357 56.400 -0.004 0.000 0.821 119 E CB -0.157 29.538 29.700 -0.009 0.000 0.750 119 E HN 0.617 nan 8.360 nan 0.000 0.477 120 N N 0.608 119.315 118.700 0.011 0.000 2.214 120 N HA 0.005 4.704 4.740 -0.067 0.000 0.214 120 N C -0.599 174.935 175.510 0.040 0.000 1.132 120 N CA 0.126 53.194 53.050 0.031 0.000 0.856 120 N CB 0.949 39.457 38.487 0.036 0.000 1.020 120 N HN -0.024 nan 8.380 nan 0.000 0.509 121 Q N -0.410 119.400 119.800 0.016 0.000 2.453 121 Q HA -0.121 4.179 4.340 -0.067 0.000 0.294 121 Q C -0.640 175.356 176.000 -0.006 0.000 1.295 121 Q CA 0.364 56.180 55.803 0.021 0.000 0.853 121 Q CB -2.198 26.572 28.738 0.053 0.000 1.193 121 Q HN 0.094 nan 8.270 nan 0.000 0.461 122 V N 0.947 120.772 119.914 -0.148 0.000 2.364 122 V HA 0.041 4.121 4.120 -0.067 0.000 0.252 122 V C 1.059 176.969 176.094 -0.307 0.000 1.075 122 V CA 0.085 62.082 62.300 -0.504 0.000 1.033 122 V CB 0.303 31.771 31.823 -0.591 0.000 1.116 122 V HN 0.252 nan 8.190 nan 0.000 0.488 126 V N 5.228 124.964 119.914 -0.297 0.000 2.383 126 V HA 0.399 4.479 4.120 -0.067 0.000 0.275 126 V C -0.546 175.516 176.094 -0.053 0.000 1.036 126 V CA -0.219 61.966 62.300 -0.191 0.000 0.889 126 V CB 0.997 32.619 31.823 -0.336 0.000 0.985 126 V HN 0.583 nan 8.190 nan 0.000 0.459 127 Y N 1.474 121.714 120.300 -0.100 0.000 2.446 127 Y HA 0.661 5.171 4.550 -0.067 0.000 0.345 127 Y C -0.425 175.474 175.900 -0.002 0.000 0.984 127 Y CA -1.833 56.227 58.100 -0.066 0.000 1.058 127 Y CB 1.264 39.671 38.460 -0.089 0.000 1.220 127 Y HN 0.573 nan 8.280 nan 0.000 0.455 128 D N 3.004 123.441 120.400 0.061 0.000 2.316 128 D HA 0.164 4.763 4.640 -0.067 0.000 0.245 128 D C 0.629 176.974 176.300 0.074 0.000 1.171 128 D CA 0.018 54.011 54.000 -0.011 0.000 0.856 128 D CB 2.045 42.842 40.800 -0.005 0.000 1.090 128 D HN 0.608 nan 8.370 nan 0.000 0.476 129 V N 4.467 124.399 119.914 0.031 0.000 2.307 129 V HA -0.180 3.900 4.120 -0.067 0.000 0.245 129 V C 2.398 178.513 176.094 0.036 0.000 1.045 129 V CA 1.652 64.015 62.300 0.105 0.000 1.024 129 V CB -0.466 31.425 31.823 0.113 0.000 0.651 129 V HN 0.670 nan 8.190 nan 0.000 0.449 130 E N -0.368 119.838 120.200 0.011 0.000 2.077 130 E HA -0.237 4.072 4.350 -0.067 0.000 0.193 130 E C 2.165 178.765 176.600 0.001 0.000 0.989 130 E CA 1.136 57.533 56.400 -0.004 0.000 0.800 130 E CB 0.051 29.747 29.700 -0.006 0.000 0.746 130 E HN 0.500 nan 8.360 nan 0.000 0.452 131 Q N 0.130 119.937 119.800 0.012 0.000 2.424 131 Q HA 0.010 4.309 4.340 -0.067 0.000 0.204 131 Q C -0.373 175.643 176.000 0.027 0.000 0.933 131 Q CA 0.423 56.236 55.803 0.016 0.000 0.929 131 Q CB 0.498 29.246 28.738 0.017 0.000 1.037 131 Q HN 0.341 nan 8.270 nan 0.000 0.511 132 E N -0.008 120.218 120.200 0.044 0.000 2.252 132 E HA -0.149 4.160 4.350 -0.067 0.000 0.199 132 E C -0.528 176.100 176.600 0.046 0.000 1.352 132 E CA 0.390 56.820 56.400 0.050 0.000 0.682 132 E CB -2.064 27.644 29.700 0.012 0.000 1.142 132 E HN 0.200 nan 8.360 nan 0.000 0.367 133 V N -2.764 117.192 119.914 0.070 0.000 3.078 133 V HA 0.666 4.746 4.120 -0.067 0.000 0.311 133 V C 0.226 176.355 176.094 0.059 0.000 1.138 133 V CA -1.235 61.099 62.300 0.057 0.000 1.007 133 V CB 2.203 34.064 31.823 0.063 0.000 1.045 133 V HN 0.222 nan 8.190 nan 0.000 0.432 134 I N 2.914 123.485 120.570 0.002 0.000 2.337 134 I HA 0.236 4.366 4.170 -0.067 0.000 0.291 134 I C 0.679 176.778 176.117 -0.030 0.000 1.046 134 I CA -0.057 61.179 61.300 -0.107 0.000 1.324 134 I CB 1.164 39.002 38.000 -0.272 0.000 1.409 134 I HN 0.866 nan 8.210 nan 0.000 0.494 135 F N 6.088 125.937 119.950 -0.168 0.000 2.179 135 F HA 0.125 4.614 4.527 -0.064 0.000 0.292 135 F C 0.805 176.511 175.800 -0.157 0.000 1.089 135 F CA 0.813 58.734 58.000 -0.131 0.000 1.295 135 F CB 0.275 39.203 39.000 -0.120 0.000 1.041 135 F HN 0.471 nan 8.300 nan 0.000 0.487 136 Q N -0.964 118.519 119.800 -0.529 0.000 2.438 136 Q HA 0.203 4.503 4.340 -0.067 0.000 0.272 136 Q C -2.168 173.574 176.000 -0.431 0.000 0.994 136 Q CA -0.654 54.807 55.803 -0.570 0.000 0.887 136 Q CB 1.100 29.363 28.738 -0.791 0.000 1.432 136 Q HN 0.174 nan 8.270 nan 0.000 0.392 137 W N 4.159 125.335 121.300 -0.206 0.000 2.390 137 W HA 0.590 5.220 4.660 -0.050 0.000 0.312 137 W C -0.331 176.144 176.519 -0.073 0.000 1.123 137 W CA -0.390 56.870 57.345 -0.141 0.000 1.202 137 W CB 0.970 30.349 29.460 -0.134 0.000 1.251 137 W HN 0.399 nan 8.180 nan 0.000 0.511 138 I N 4.732 125.448 120.570 0.243 0.000 2.390 138 I HA 0.193 4.323 4.170 -0.067 0.000 0.283 138 I C 0.005 176.260 176.117 0.230 0.000 1.016 138 I CA -0.611 60.781 61.300 0.153 0.000 1.151 138 I CB 0.185 38.211 38.000 0.042 0.000 1.293 138 I HN 0.440 nan 8.210 nan 0.000 0.458 139 N N 0.000 118.817 118.700 0.196 0.000 1.763 139 N HA 0.000 4.700 4.740 -0.067 0.000 0.220 139 N CA 0.000 53.152 53.050 0.169 0.000 0.885 139 N CB 0.000 38.581 38.487 0.157 0.000 1.341 139 N HN 0.000 nan 8.380 nan 0.000 0.667