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 1oqe_1_I DATA FIRST_RESID 1 DATA SEQUENCE VTQDCLQLIA DSETPTIQKG SYTFVPWLLS FKRGSALEEK ENKILVKETG DATA SEQUENCE YFFIYGQVLY TDKTYAMGHL IQRKKVHVFG DELSLVTLFR cIQNMPETLP DATA SEQUENCE NNScYSAGIA KLEEGDELQL AIPRENAQIS LDGDVTFFGA LKLL 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 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.094 176.094 0.001 0.000 1.182 1 V CA 0.000 62.300 62.300 -0.000 0.000 1.235 1 V CB 0.000 31.825 31.823 0.002 0.000 1.184 2 T N -1.147 113.411 114.554 0.006 0.000 2.883 2 T HA 0.690 5.040 4.350 0.000 0.000 0.296 2 T C -1.149 173.560 174.700 0.015 0.000 1.117 2 T CA -0.600 61.507 62.100 0.011 0.000 1.006 2 T CB 2.502 71.381 68.868 0.019 0.000 1.191 2 T HN 0.220 nan 8.240 nan 0.000 0.508 3 Q N 1.508 121.324 119.800 0.026 0.000 2.398 3 Q HA 0.351 4.691 4.340 0.000 0.000 0.251 3 Q C -0.993 175.052 176.000 0.075 0.000 0.999 3 Q CA -0.869 54.955 55.803 0.036 0.000 0.874 3 Q CB 0.844 29.604 28.738 0.036 0.000 1.215 3 Q HN 0.547 nan 8.270 nan 0.000 0.470 4 D N 1.946 122.391 120.400 0.075 0.000 2.382 4 D HA 0.236 4.876 4.640 0.000 0.000 0.240 4 D C -0.141 176.247 176.300 0.147 0.000 1.146 4 D CA 0.061 54.126 54.000 0.108 0.000 0.897 4 D CB 0.700 41.561 40.800 0.101 0.000 1.197 4 D HN 0.631 nan 8.370 nan 0.000 0.432 5 C N 0.066 119.453 119.300 0.145 0.000 3.302 5 C HA 0.755 5.215 4.460 0.000 0.000 0.347 5 C C -1.208 173.724 174.990 -0.097 0.000 1.218 5 C CA -1.182 57.903 59.018 0.112 0.000 1.234 5 C CB 0.005 27.892 27.740 0.245 0.000 1.551 5 C HN 0.654 nan 8.230 nan 0.000 0.501 6 L N 1.426 122.483 121.223 -0.278 0.000 2.470 6 L HA 0.696 5.036 4.340 0.000 0.000 0.268 6 L C -0.845 175.652 176.870 -0.620 0.000 0.964 6 L CA -0.002 54.527 54.840 -0.517 0.000 0.839 6 L CB 1.835 43.690 42.059 -0.341 0.000 1.276 6 L HN 0.987 nan 8.230 nan 0.000 0.403 7 Q N 3.460 122.767 119.800 -0.823 0.000 2.353 7 Q HA 0.589 4.929 4.340 0.000 0.000 0.268 7 Q C -1.823 173.969 176.000 -0.347 0.000 1.045 7 Q CA -0.792 54.708 55.803 -0.506 0.000 0.811 7 Q CB 2.095 30.647 28.738 -0.309 0.000 1.305 7 Q HN 0.553 nan 8.270 nan 0.000 0.447 8 L N 3.698 124.729 121.223 -0.321 0.000 2.334 8 L HA 0.618 4.958 4.340 0.000 0.000 0.273 8 L C -0.707 176.169 176.870 0.009 0.000 1.013 8 L CA -0.510 54.190 54.840 -0.233 0.000 0.816 8 L CB 1.887 43.588 42.059 -0.596 0.000 1.278 8 L HN 0.699 nan 8.230 nan 0.000 0.431 9 I N 0.980 121.722 120.570 0.287 0.000 2.647 9 I HA 0.572 4.742 4.170 0.000 0.000 0.295 9 I C -0.125 176.357 176.117 0.607 0.000 1.078 9 I CA -0.910 60.663 61.300 0.455 0.000 1.048 9 I CB 2.136 40.304 38.000 0.279 0.000 1.239 9 I HN 0.720 nan 8.210 nan 0.000 0.421 10 A N 3.399 126.534 122.820 0.525 0.000 2.540 10 A HA 0.074 4.394 4.320 0.000 0.000 0.239 10 A C -0.363 177.290 177.584 0.116 0.000 1.061 10 A CA 0.274 52.416 52.037 0.174 0.000 0.758 10 A CB -0.052 18.961 19.000 0.021 0.000 0.991 10 A HN 0.658 nan 8.150 nan 0.000 0.502 11 D N 1.748 122.166 120.400 0.031 0.000 2.467 11 D HA 0.266 4.906 4.640 0.000 0.000 0.220 11 D C 1.279 177.573 176.300 -0.009 0.000 1.103 11 D CA 0.345 54.365 54.000 0.034 0.000 0.886 11 D CB 0.490 41.314 40.800 0.040 0.000 1.025 11 D HN 0.414 nan 8.370 nan 0.000 0.514 12 S N 2.552 118.255 115.700 0.004 0.000 2.537 12 S HA -0.114 4.356 4.470 0.000 0.000 0.240 12 S C 1.002 175.597 174.600 -0.009 0.000 0.981 12 S CA 0.540 58.734 58.200 -0.009 0.000 0.948 12 S CB -0.171 63.032 63.200 0.004 0.000 0.759 12 S HN 0.571 nan 8.310 nan 0.000 0.531 13 E N 1.554 121.754 120.200 -0.001 0.000 2.465 13 E HA 0.086 4.436 4.350 0.000 0.000 0.191 13 E C 0.212 176.808 176.600 -0.007 0.000 1.053 13 E CA 0.361 56.760 56.400 -0.000 0.000 0.869 13 E CB 0.447 30.152 29.700 0.009 0.000 0.977 13 E HN 0.780 nan 8.360 nan 0.000 0.483 14 T N -1.450 113.094 114.554 -0.018 0.000 2.909 14 T HA 0.462 4.812 4.350 0.000 0.000 0.299 14 T C -2.964 171.713 174.700 -0.038 0.000 1.073 14 T CA -2.407 59.680 62.100 -0.023 0.000 0.999 14 T CB 2.167 71.022 68.868 -0.020 0.000 1.098 14 T HN -0.305 nan 8.240 nan 0.000 0.477 15 P HA 0.228 nan 4.420 nan 0.000 0.269 15 P C 0.343 177.613 177.300 -0.050 0.000 1.215 15 P CA -0.229 62.850 63.100 -0.036 0.000 0.780 15 P CB 0.192 31.879 31.700 -0.022 0.000 0.898 16 T N -0.121 114.400 114.554 -0.056 0.000 2.930 16 T HA 0.263 4.613 4.350 0.000 0.000 0.306 16 T C 0.383 175.072 174.700 -0.019 0.000 1.045 16 T CA -0.447 61.614 62.100 -0.066 0.000 1.134 16 T CB -0.184 68.642 68.868 -0.070 0.000 0.961 16 T HN 0.148 nan 8.240 nan 0.000 0.545 17 I N 2.440 123.018 120.570 0.012 0.000 2.352 17 I HA 0.206 4.376 4.170 0.000 0.000 0.290 17 I C 0.438 176.643 176.117 0.146 0.000 1.036 17 I CA -0.526 60.812 61.300 0.063 0.000 1.336 17 I CB 1.060 39.091 38.000 0.052 0.000 1.407 17 I HN 0.583 nan 8.210 nan 0.000 0.497 18 Q N 6.591 126.453 119.800 0.104 0.000 2.257 18 Q HA 0.483 4.823 4.340 0.000 0.000 0.255 18 Q C -0.806 175.284 176.000 0.150 0.000 0.920 18 Q CA -0.354 55.525 55.803 0.127 0.000 0.927 18 Q CB 1.442 30.219 28.738 0.066 0.000 1.229 18 Q HN 0.457 nan 8.270 nan 0.000 0.433 19 K N 1.381 121.922 120.400 0.235 0.000 2.606 19 K HA 0.450 4.770 4.320 0.000 0.000 0.259 19 K C -0.533 176.230 176.600 0.273 0.000 1.001 19 K CA 0.051 56.464 56.287 0.209 0.000 0.881 19 K CB 0.769 33.360 32.500 0.151 0.000 1.288 19 K HN 0.694 nan 8.250 nan 0.000 0.452 20 G N 3.757 112.665 108.800 0.180 0.000 2.386 20 G HA2 -0.323 3.637 3.960 0.000 0.000 0.295 20 G HA3 -0.323 3.637 3.960 0.000 0.000 0.295 20 G C 0.296 175.349 174.900 0.255 0.000 0.979 20 G CA 1.467 46.684 45.100 0.195 0.000 1.193 20 G HN 2.040 nan 8.290 nan 0.000 0.508 21 S N -3.535 112.246 115.700 0.134 0.000 3.380 21 S HA -0.285 4.185 4.470 0.000 0.000 0.300 21 S C 0.274 174.803 174.600 -0.118 0.000 1.255 21 S CA 1.879 60.083 58.200 0.007 0.000 0.963 21 S CB -2.237 60.931 63.200 -0.053 0.000 1.106 21 S HN 1.836 nan 8.310 nan 0.000 0.629 22 Y N 0.546 120.848 120.300 0.004 0.000 2.524 22 Y HA 0.686 5.236 4.550 0.000 0.000 0.344 22 Y C 0.748 176.568 175.900 -0.134 0.000 1.012 22 Y CA -0.576 57.454 58.100 -0.116 0.000 1.068 22 Y CB 2.246 40.604 38.460 -0.169 0.000 1.249 22 Y HN 0.209 nan 8.280 nan 0.000 0.468 23 T N 3.478 117.948 114.554 -0.140 0.000 2.797 23 T HA 0.547 4.897 4.350 0.000 0.000 0.279 23 T C -1.277 173.221 174.700 -0.337 0.000 0.991 23 T CA -0.553 61.479 62.100 -0.113 0.000 0.979 23 T CB 0.183 68.998 68.868 -0.089 0.000 0.943 23 T HN 0.223 nan 8.240 nan 0.000 0.444 24 F N 1.661 121.581 119.950 -0.050 0.000 2.482 24 F HA 0.480 5.007 4.527 0.000 0.000 0.331 24 F C 0.244 175.887 175.800 -0.262 0.000 1.115 24 F CA -1.117 56.812 58.000 -0.119 0.000 0.955 24 F CB 1.293 40.244 39.000 -0.082 0.000 1.136 24 F HN 0.198 nan 8.300 nan 0.000 0.452 25 V N 4.715 124.440 119.914 -0.314 0.000 2.637 25 V HA 0.141 4.261 4.120 0.000 0.000 0.296 25 V C -2.136 173.453 176.094 -0.842 0.000 1.046 25 V CA -1.426 60.461 62.300 -0.688 0.000 1.066 25 V CB 0.596 31.695 31.823 -1.206 0.000 0.968 25 V HN 0.484 nan 8.190 nan 0.000 0.483 26 P HA 0.180 nan 4.420 nan 0.000 0.280 26 P C -0.947 176.152 177.300 -0.335 0.000 1.300 26 P CA -0.148 62.752 63.100 -0.334 0.000 0.785 26 P CB 0.226 31.822 31.700 -0.174 0.000 0.874 27 W N 4.141 125.468 121.300 0.045 0.000 2.375 27 W HA 0.556 5.216 4.660 -0.000 0.000 0.336 27 W C -0.159 176.385 176.519 0.041 0.000 1.160 27 W CA -0.778 56.600 57.345 0.056 0.000 1.266 27 W CB 0.850 30.359 29.460 0.082 0.000 1.195 27 W HN 0.172 nan 8.180 nan 0.000 0.599 28 L N 3.089 124.540 121.223 0.380 0.000 2.401 28 L HA 0.494 4.834 4.340 0.000 0.000 0.266 28 L C -1.009 175.964 176.870 0.171 0.000 0.991 28 L CA -1.069 53.896 54.840 0.209 0.000 0.818 28 L CB 1.508 43.665 42.059 0.164 0.000 1.321 28 L HN 0.341 nan 8.230 nan 0.000 0.413 29 L N 2.738 124.020 121.223 0.098 0.000 2.462 29 L HA 0.249 4.589 4.340 0.000 0.000 0.272 29 L C 1.027 177.935 176.870 0.063 0.000 1.166 29 L CA 1.128 55.993 54.840 0.041 0.000 0.880 29 L CB 1.125 43.195 42.059 0.019 0.000 1.142 29 L HN 0.860 nan 8.230 nan 0.000 0.473 30 S N 4.875 120.598 115.700 0.038 0.000 2.398 30 S HA 0.279 4.749 4.470 0.000 0.000 0.220 30 S C -0.018 174.708 174.600 0.211 0.000 1.046 30 S CA 0.529 58.801 58.200 0.120 0.000 0.953 30 S CB -0.044 63.233 63.200 0.129 0.000 0.856 30 S HN 0.703 nan 8.310 nan 0.000 0.506 31 F N -0.002 119.954 119.950 0.010 0.000 2.746 31 F HA 0.658 5.185 4.527 0.000 0.000 0.311 31 F C -1.370 174.430 175.800 -0.001 0.000 1.135 31 F CA -1.164 56.840 58.000 0.007 0.000 0.954 31 F CB 0.987 39.992 39.000 0.009 0.000 1.276 31 F HN -0.034 nan 8.300 nan 0.000 0.440 32 K N 3.241 123.698 120.400 0.094 0.000 2.397 32 K HA 0.640 4.960 4.320 0.000 0.000 0.253 32 K C -1.701 175.017 176.600 0.198 0.000 0.932 32 K CA -0.871 55.406 56.287 -0.016 0.000 0.795 32 K CB 2.134 34.618 32.500 -0.028 0.000 1.159 32 K HN 1.019 nan 8.250 nan 0.000 0.424 33 R N 3.009 123.622 120.500 0.188 0.000 2.502 33 R HA 0.462 4.802 4.340 0.000 0.000 0.300 33 R C -0.503 175.869 176.300 0.121 0.000 0.984 33 R CA 0.348 56.573 56.100 0.207 0.000 0.882 33 R CB 1.400 31.895 30.300 0.324 0.000 1.180 33 R HN 0.933 nan 8.270 nan 0.000 0.444 34 G N 1.568 110.419 108.800 0.085 0.000 2.587 34 G HA2 -0.292 3.669 3.960 0.000 0.000 0.212 34 G HA3 -0.292 3.669 3.960 0.000 0.000 0.212 34 G C 0.136 175.066 174.900 0.049 0.000 1.327 34 G CA -0.001 45.137 45.100 0.063 0.000 0.898 34 G HN 0.797 nan 8.290 nan 0.000 0.551 35 S N -1.582 114.146 115.700 0.047 0.000 2.589 35 S HA 0.555 5.025 4.470 0.000 0.000 0.235 35 S C 2.319 176.946 174.600 0.044 0.000 1.051 35 S CA 1.254 59.476 58.200 0.037 0.000 0.978 35 S CB 0.560 63.778 63.200 0.031 0.000 0.929 35 S HN 2.192 nan 8.310 nan 0.000 0.523 36 A N 1.534 124.400 122.820 0.076 0.000 2.024 36 A HA 0.323 4.643 4.320 0.000 0.000 0.220 36 A C 0.775 178.413 177.584 0.090 0.000 1.164 36 A CA 0.799 52.911 52.037 0.125 0.000 0.643 36 A CB -0.467 18.665 19.000 0.219 0.000 0.806 36 A HN 0.581 nan 8.150 nan 0.000 0.451 37 L N -1.005 120.239 121.223 0.035 0.000 2.381 37 L HA 0.593 4.933 4.340 0.000 0.000 0.268 37 L C -0.539 176.286 176.870 -0.075 0.000 0.997 37 L CA -0.514 54.294 54.840 -0.054 0.000 0.818 37 L CB 2.199 44.207 42.059 -0.086 0.000 1.310 37 L HN 0.177 nan 8.230 nan 0.000 0.416 38 E N 0.808 120.948 120.200 -0.101 0.000 2.393 38 E HA 0.349 4.699 4.350 0.000 0.000 0.273 38 E C -1.491 175.045 176.600 -0.107 0.000 0.918 38 E CA -0.870 55.478 56.400 -0.086 0.000 0.773 38 E CB 2.868 32.533 29.700 -0.057 0.000 1.275 38 E HN 0.615 nan 8.360 nan 0.000 0.451 39 E N 1.720 121.869 120.200 -0.085 0.000 2.231 39 E HA 0.466 4.816 4.350 0.000 0.000 0.277 39 E C -0.763 175.813 176.600 -0.040 0.000 0.999 39 E CA -0.841 55.515 56.400 -0.073 0.000 0.827 39 E CB 1.955 31.622 29.700 -0.055 0.000 1.101 39 E HN 0.163 nan 8.360 nan 0.000 0.393 40 K N 2.862 123.246 120.400 -0.027 0.000 2.656 40 K HA 0.076 4.396 4.320 0.000 0.000 0.253 40 K C -1.098 175.500 176.600 -0.005 0.000 1.002 40 K CA -0.407 55.869 56.287 -0.019 0.000 0.880 40 K CB 0.993 33.472 32.500 -0.035 0.000 1.232 40 K HN 0.750 nan 8.250 nan 0.000 0.456 41 E N 3.286 123.486 120.200 0.001 0.000 2.228 41 E HA -0.360 3.990 4.350 0.000 0.000 0.213 41 E C -0.311 176.303 176.600 0.023 0.000 1.282 41 E CA 0.886 57.285 56.400 -0.001 0.000 0.707 41 E CB -1.307 28.376 29.700 -0.028 0.000 1.150 41 E HN 0.954 nan 8.360 nan 0.000 0.362 42 N N -0.856 117.893 118.700 0.082 0.000 2.800 42 N HA -0.220 4.520 4.740 0.000 0.000 0.250 42 N C -0.555 175.110 175.510 0.257 0.000 1.078 42 N CA 1.730 54.899 53.050 0.198 0.000 0.804 42 N CB -0.123 38.446 38.487 0.136 0.000 1.135 42 N HN 0.354 nan 8.380 nan 0.000 0.565 43 K N 0.058 120.534 120.400 0.127 0.000 2.378 43 K HA 0.618 4.938 4.320 0.000 0.000 0.244 43 K C -0.374 176.228 176.600 0.004 0.000 1.039 43 K CA -0.689 55.664 56.287 0.110 0.000 0.863 43 K CB 1.536 34.066 32.500 0.049 0.000 1.326 43 K HN 0.009 nan 8.250 nan 0.000 0.460 44 I N 2.594 123.134 120.570 -0.051 0.000 2.330 44 I HA 0.197 4.367 4.170 0.000 0.000 0.289 44 I C -0.940 175.078 176.117 -0.166 0.000 1.001 44 I CA -0.893 60.296 61.300 -0.184 0.000 1.193 44 I CB 1.148 38.927 38.000 -0.368 0.000 1.345 44 I HN 0.253 nan 8.210 nan 0.000 0.461 45 L N 8.633 129.767 121.223 -0.150 0.000 2.275 45 L HA 0.445 4.785 4.340 0.000 0.000 0.288 45 L C -0.400 176.369 176.870 -0.169 0.000 1.046 45 L CA -0.186 54.571 54.840 -0.138 0.000 0.805 45 L CB 1.464 43.466 42.059 -0.094 0.000 1.193 45 L HN 0.274 nan 8.230 nan 0.000 0.426 46 V N 6.544 126.340 119.914 -0.197 0.000 2.461 46 V HA 0.336 4.456 4.120 0.000 0.000 0.275 46 V C 0.733 176.766 176.094 -0.103 0.000 1.047 46 V CA -0.472 61.697 62.300 -0.217 0.000 0.955 46 V CB 0.943 32.575 31.823 -0.318 0.000 0.988 46 V HN 0.777 nan 8.190 nan 0.000 0.471 47 K N 2.712 123.088 120.400 -0.039 0.000 2.360 47 K HA 0.342 4.662 4.320 0.000 0.000 0.196 47 K C 0.133 176.753 176.600 0.034 0.000 1.049 47 K CA 0.198 56.482 56.287 -0.006 0.000 1.049 47 K CB 0.976 33.477 32.500 0.001 0.000 0.881 47 K HN 0.700 nan 8.250 nan 0.000 0.542 48 E N 1.079 121.334 120.200 0.092 0.000 2.278 48 E HA 0.104 4.454 4.350 0.000 0.000 0.272 48 E C -0.884 175.837 176.600 0.201 0.000 0.890 48 E CA -0.430 56.043 56.400 0.121 0.000 0.770 48 E CB 2.079 31.852 29.700 0.122 0.000 1.212 48 E HN 0.027 nan 8.360 nan 0.000 0.415 49 T N 0.402 115.031 114.554 0.124 0.000 2.898 49 T HA 0.679 5.029 4.350 0.000 0.000 0.301 49 T C 0.563 175.340 174.700 0.128 0.000 1.049 49 T CA 0.461 62.644 62.100 0.139 0.000 1.095 49 T CB 1.140 70.039 68.868 0.051 0.000 0.976 49 T HN 0.685 nan 8.240 nan 0.000 0.539 50 G N 1.129 110.006 108.800 0.130 0.000 2.344 50 G HA2 0.334 4.294 3.960 0.000 0.000 0.282 50 G HA3 0.334 4.294 3.960 0.000 0.000 0.282 50 G C -2.061 172.717 174.900 -0.203 0.000 1.281 50 G CA -1.052 44.004 45.100 -0.073 0.000 0.877 50 G HN 0.716 nan 8.290 nan 0.000 0.494 51 Y N -0.071 120.125 120.300 -0.172 0.000 2.328 51 Y HA 0.730 5.280 4.550 0.000 0.000 0.337 51 Y C -0.224 175.529 175.900 -0.245 0.000 1.008 51 Y CA -0.158 57.914 58.100 -0.046 0.000 1.129 51 Y CB 1.460 39.917 38.460 -0.005 0.000 1.185 51 Y HN 0.362 nan 8.280 nan 0.000 0.476 52 F N 2.997 123.070 119.950 0.205 0.000 2.546 52 F HA 0.391 4.918 4.527 0.000 0.000 0.320 52 F C -0.766 175.194 175.800 0.267 0.000 1.076 52 F CA -1.397 56.718 58.000 0.193 0.000 0.928 52 F CB 1.276 40.329 39.000 0.088 0.000 1.189 52 F HN 0.276 nan 8.300 nan 0.000 0.465 53 F N 4.328 124.464 119.950 0.310 0.000 2.405 53 F HA 0.696 5.223 4.527 0.000 0.000 0.355 53 F C -0.868 175.095 175.800 0.271 0.000 1.121 53 F CA -1.033 57.116 58.000 0.249 0.000 1.112 53 F CB 0.293 39.415 39.000 0.203 0.000 1.126 53 F HN 0.254 nan 8.300 nan 0.000 0.481 54 I N 7.984 128.357 120.570 -0.329 0.000 2.433 54 I HA 0.378 4.548 4.170 0.000 0.000 0.292 54 I C -1.185 174.646 176.117 -0.475 0.000 1.001 54 I CA -1.013 60.115 61.300 -0.288 0.000 1.119 54 I CB 1.592 39.607 38.000 0.026 0.000 1.289 54 I HN 0.625 nan 8.210 nan 0.000 0.438 55 Y N 3.206 123.294 120.300 -0.353 0.000 2.588 55 Y HA 0.968 5.518 4.550 0.000 0.000 0.343 55 Y C -0.440 175.444 175.900 -0.025 0.000 1.065 55 Y CA -1.270 56.634 58.100 -0.328 0.000 1.038 55 Y CB 1.871 40.182 38.460 -0.249 0.000 1.297 55 Y HN 0.620 nan 8.280 nan 0.000 0.467 56 G N 1.026 109.800 108.800 -0.044 0.000 2.702 56 G HA2 0.491 4.451 3.960 0.000 0.000 0.296 56 G HA3 0.491 4.451 3.960 0.000 0.000 0.296 56 G C -2.597 172.218 174.900 -0.141 0.000 1.463 56 G CA -0.964 44.143 45.100 0.013 0.000 0.890 56 G HN 0.879 nan 8.290 nan 0.000 0.534 57 Q N 0.090 119.665 119.800 -0.375 0.000 2.345 57 Q HA 0.722 5.062 4.340 0.000 0.000 0.275 57 Q C -1.838 173.870 176.000 -0.486 0.000 1.063 57 Q CA -0.738 54.830 55.803 -0.392 0.000 0.819 57 Q CB 3.014 31.389 28.738 -0.607 0.000 1.356 57 Q HN 0.552 nan 8.270 nan 0.000 0.418 58 V N 3.441 123.136 119.914 -0.365 0.000 2.808 58 V HA 0.423 4.543 4.120 0.000 0.000 0.308 58 V C -0.890 174.926 176.094 -0.463 0.000 1.099 58 V CA -0.828 61.161 62.300 -0.519 0.000 0.920 58 V CB 2.039 33.362 31.823 -0.833 0.000 1.014 58 V HN 0.806 nan 8.190 nan 0.000 0.425 59 L N 4.666 125.633 121.223 -0.428 0.000 2.262 59 L HA 0.567 4.907 4.340 0.000 0.000 0.288 59 L C -1.326 175.314 176.870 -0.384 0.000 1.035 59 L CA -0.389 54.298 54.840 -0.256 0.000 0.820 59 L CB 0.685 42.679 42.059 -0.109 0.000 1.204 59 L HN 0.644 nan 8.230 nan 0.000 0.424 60 Y N 2.142 122.435 120.300 -0.010 0.000 2.313 60 Y HA 0.240 4.790 4.550 -0.000 0.000 0.332 60 Y C 1.213 177.104 175.900 -0.015 0.000 1.071 60 Y CA -0.444 57.643 58.100 -0.021 0.000 1.169 60 Y CB 1.638 40.084 38.460 -0.023 0.000 1.192 60 Y HN 0.562 nan 8.280 nan 0.000 0.487 61 T N -2.096 112.521 114.554 0.104 0.000 3.442 61 T HA 0.145 4.495 4.350 0.000 0.000 0.295 61 T C -0.718 174.017 174.700 0.058 0.000 1.007 61 T CA -0.585 61.551 62.100 0.061 0.000 0.962 61 T CB -0.186 68.695 68.868 0.022 0.000 1.187 61 T HN 0.490 nan 8.240 nan 0.000 0.490 62 D N 2.214 122.665 120.400 0.085 0.000 2.192 62 D HA 0.239 4.879 4.640 0.000 0.000 0.246 62 D C 0.621 176.938 176.300 0.029 0.000 1.042 62 D CA -0.617 53.414 54.000 0.052 0.000 0.847 62 D CB 1.899 42.737 40.800 0.064 0.000 1.186 62 D HN 0.446 nan 8.370 nan 0.000 0.461 63 K N 1.237 121.650 120.400 0.022 0.000 2.520 63 K HA 0.118 4.438 4.320 0.000 0.000 0.205 63 K C 0.318 176.936 176.600 0.031 0.000 1.035 63 K CA -0.238 56.063 56.287 0.024 0.000 1.188 63 K CB -0.212 32.304 32.500 0.028 0.000 0.894 63 K HN 0.071 nan 8.250 nan 0.000 0.497 64 T N 2.136 116.694 114.554 0.007 0.000 3.650 64 T HA -0.105 4.245 4.350 0.000 0.000 0.254 64 T C 0.107 174.842 174.700 0.058 0.000 1.130 64 T CA 0.683 62.801 62.100 0.030 0.000 0.984 64 T CB -1.237 67.611 68.868 -0.032 0.000 1.039 64 T HN 0.696 nan 8.240 nan 0.000 0.586 65 Y N -1.400 118.875 120.300 -0.042 0.000 3.049 65 Y HA -0.409 4.141 4.550 -0.000 0.000 0.478 65 Y C -0.073 175.789 175.900 -0.063 0.000 1.177 65 Y CA 0.828 58.901 58.100 -0.044 0.000 2.663 65 Y CB -1.687 36.749 38.460 -0.040 0.000 0.854 65 Y HN 0.461 nan 8.280 nan 0.000 0.525 66 A N 1.712 123.951 122.820 -0.968 0.000 2.456 66 A HA 0.748 5.068 4.320 0.000 0.000 0.288 66 A C -0.627 176.582 177.584 -0.625 0.000 1.042 66 A CA -0.333 51.189 52.037 -0.858 0.000 0.738 66 A CB 1.113 19.378 19.000 -1.225 0.000 1.266 66 A HN 0.333 nan 8.150 nan 0.000 0.407 67 M N 1.023 120.303 119.600 -0.533 0.000 2.690 67 M HA 0.881 5.361 4.480 0.000 0.000 0.302 67 M C 0.341 176.175 176.300 -0.775 0.000 1.234 67 M CA -0.188 54.702 55.300 -0.682 0.000 0.853 67 M CB 1.865 33.936 32.600 -0.882 0.000 1.748 67 M HN 1.539 nan 8.290 nan 0.000 0.469 68 G N 0.342 108.656 108.800 -0.810 0.000 2.313 68 G HA2 0.482 4.442 3.960 0.000 0.000 0.296 68 G HA3 0.482 4.442 3.960 0.000 0.000 0.296 68 G C -1.857 173.037 174.900 -0.011 0.000 1.356 68 G CA -0.773 44.081 45.100 -0.411 0.000 0.833 68 G HN 1.038 nan 8.290 nan 0.000 0.552 69 H N -1.565 117.514 119.070 0.015 0.000 2.949 69 H HA 0.807 5.363 4.556 0.000 0.000 0.356 69 H C -1.371 173.951 175.328 -0.010 0.000 1.212 69 H CA -1.081 54.979 56.048 0.020 0.000 1.136 69 H CB 1.600 31.395 29.762 0.055 0.000 1.869 69 H HN 0.591 nan 8.280 nan 0.000 0.556 70 L N 1.438 122.708 121.223 0.080 0.000 2.386 70 L HA 0.508 4.848 4.340 0.000 0.000 0.271 70 L C -0.282 176.609 176.870 0.036 0.000 0.993 70 L CA -0.903 53.949 54.840 0.020 0.000 0.819 70 L CB 2.392 44.463 42.059 0.020 0.000 1.294 70 L HN 0.426 nan 8.230 nan 0.000 0.414 71 I N 2.678 123.277 120.570 0.047 0.000 2.312 71 I HA 0.309 4.479 4.170 0.000 0.000 0.290 71 I C -0.306 175.818 176.117 0.012 0.000 1.008 71 I CA -0.213 61.125 61.300 0.064 0.000 1.226 71 I CB 1.381 39.520 38.000 0.233 0.000 1.371 71 I HN 0.649 nan 8.210 nan 0.000 0.468 72 Q N 6.044 125.853 119.800 0.015 0.000 2.351 72 Q HA 0.586 4.926 4.340 0.000 0.000 0.273 72 Q C -0.630 175.365 176.000 -0.009 0.000 1.077 72 Q CA -1.010 54.782 55.803 -0.017 0.000 0.843 72 Q CB 3.111 31.840 28.738 -0.015 0.000 1.367 72 Q HN 0.482 nan 8.270 nan 0.000 0.449 73 R N 1.347 121.819 120.500 -0.047 0.000 2.437 73 R HA 0.324 4.664 4.340 0.000 0.000 0.310 73 R C -1.154 175.116 176.300 -0.050 0.000 0.955 73 R CA -0.526 55.542 56.100 -0.053 0.000 0.851 73 R CB 0.982 31.237 30.300 -0.076 0.000 1.161 73 R HN 0.480 nan 8.270 nan 0.000 0.446 74 K N 4.177 124.546 120.400 -0.052 0.000 2.292 74 K HA 0.200 4.520 4.320 0.000 0.000 0.270 74 K C -0.570 175.994 176.600 -0.060 0.000 1.062 74 K CA -0.409 55.847 56.287 -0.051 0.000 0.916 74 K CB 1.435 33.904 32.500 -0.052 0.000 1.166 74 K HN 0.374 nan 8.250 nan 0.000 0.458 75 K N 1.719 122.092 120.400 -0.045 0.000 2.401 75 K HA -0.002 4.318 4.320 0.000 0.000 0.278 75 K C 1.200 177.768 176.600 -0.054 0.000 1.018 75 K CA -0.307 55.955 56.287 -0.042 0.000 0.981 75 K CB 0.882 33.384 32.500 0.004 0.000 0.933 75 K HN 0.282 nan 8.250 nan 0.000 0.477 76 V N 1.247 121.097 119.914 -0.107 0.000 2.488 76 V HA -0.117 4.003 4.120 0.000 0.000 0.246 76 V C 0.633 176.734 176.094 0.013 0.000 1.046 76 V CA 0.898 63.126 62.300 -0.120 0.000 1.053 76 V CB -0.772 30.872 31.823 -0.300 0.000 0.679 76 V HN 0.676 nan 8.190 nan 0.000 0.458 77 H N -0.455 118.583 119.070 -0.054 0.000 2.481 77 H HA 0.697 5.253 4.556 0.000 0.000 0.333 77 H C -1.135 174.115 175.328 -0.131 0.000 1.066 77 H CA -0.792 55.181 56.048 -0.125 0.000 1.209 77 H CB 2.101 31.841 29.762 -0.037 0.000 1.445 77 H HN 0.088 nan 8.280 nan 0.000 0.488 78 V N 4.228 124.030 119.914 -0.187 0.000 2.656 78 V HA 0.348 4.468 4.120 0.000 0.000 0.307 78 V C -0.834 175.026 176.094 -0.390 0.000 1.051 78 V CA -0.848 61.375 62.300 -0.129 0.000 0.893 78 V CB 1.515 33.297 31.823 -0.069 0.000 0.999 78 V HN 0.534 nan 8.190 nan 0.000 0.426 79 F N 1.497 121.454 119.950 0.013 0.000 2.546 79 F HA 0.781 5.308 4.527 0.000 0.000 0.320 79 F C 1.193 176.993 175.800 0.000 0.000 1.076 79 F CA 0.435 58.435 58.000 0.001 0.000 0.928 79 F CB 1.830 40.831 39.000 0.002 0.000 1.189 79 F HN 0.837 nan 8.300 nan 0.000 0.465 80 G N 2.234 111.134 108.800 0.166 0.000 2.702 80 G HA2 -0.397 3.563 3.960 0.000 0.000 0.342 80 G HA3 -0.397 3.563 3.960 0.000 0.000 0.342 80 G C 0.546 175.482 174.900 0.059 0.000 1.258 80 G CA 0.971 46.129 45.100 0.095 0.000 0.990 80 G HN 0.888 nan 8.290 nan 0.000 0.548 81 D N 1.684 122.118 120.400 0.056 0.000 2.427 81 D HA 0.224 4.864 4.640 0.000 0.000 0.224 81 D C 0.613 176.937 176.300 0.040 0.000 1.157 81 D CA 0.294 54.316 54.000 0.037 0.000 0.828 81 D CB -0.299 40.518 40.800 0.028 0.000 0.974 81 D HN 0.696 nan 8.370 nan 0.000 0.498 82 E N 0.008 120.244 120.200 0.060 0.000 2.408 82 E HA 0.176 4.526 4.350 0.000 0.000 0.259 82 E C -0.395 176.225 176.600 0.034 0.000 1.110 82 E CA -0.529 55.906 56.400 0.058 0.000 0.929 82 E CB 0.943 30.703 29.700 0.099 0.000 0.971 82 E HN 0.086 nan 8.360 nan 0.000 0.438 83 L N 1.556 122.793 121.223 0.025 0.000 2.312 83 L HA 0.044 4.384 4.340 0.000 0.000 0.281 83 L C 1.268 178.143 176.870 0.008 0.000 1.070 83 L CA 0.482 55.328 54.840 0.010 0.000 0.805 83 L CB 1.500 43.561 42.059 0.004 0.000 1.174 83 L HN 0.593 nan 8.230 nan 0.000 0.434 84 S N 2.412 118.110 115.700 -0.003 0.000 2.527 84 S HA 0.122 4.592 4.470 0.000 0.000 0.222 84 S C 0.475 175.063 174.600 -0.020 0.000 0.985 84 S CA 0.010 58.205 58.200 -0.009 0.000 0.921 84 S CB 0.124 63.313 63.200 -0.018 0.000 0.772 84 S HN 0.373 nan 8.310 nan 0.000 0.529 85 L N 3.005 124.214 121.223 -0.022 0.000 2.294 85 L HA 0.592 4.932 4.340 0.000 0.000 0.283 85 L C -1.372 175.478 176.870 -0.033 0.000 1.015 85 L CA -0.455 54.366 54.840 -0.032 0.000 0.831 85 L CB 1.413 43.449 42.059 -0.038 0.000 1.217 85 L HN 0.052 nan 8.230 nan 0.000 0.420 86 V N 3.725 123.613 119.914 -0.044 0.000 2.459 86 V HA 0.343 4.463 4.120 0.000 0.000 0.295 86 V C 0.479 176.524 176.094 -0.083 0.000 1.029 86 V CA -0.581 61.684 62.300 -0.058 0.000 0.874 86 V CB 1.985 33.770 31.823 -0.064 0.000 0.985 86 V HN 0.820 nan 8.190 nan 0.000 0.438 87 T N 5.276 119.779 114.554 -0.086 0.000 2.738 87 T HA 0.340 4.690 4.350 0.000 0.000 0.298 87 T C 0.864 175.445 174.700 -0.199 0.000 0.962 87 T CA -0.488 61.548 62.100 -0.107 0.000 0.972 87 T CB 0.477 69.311 68.868 -0.058 0.000 0.928 87 T HN 0.280 nan 8.240 nan 0.000 0.474 88 L N 4.551 125.570 121.223 -0.341 0.000 1.988 88 L HA 0.365 4.705 4.340 0.000 0.000 0.207 88 L C 0.391 176.676 176.870 -0.975 0.000 1.071 88 L CA 1.543 55.915 54.840 -0.779 0.000 0.744 88 L CB -0.786 40.620 42.059 -1.089 0.000 0.893 88 L HN 0.728 nan 8.230 nan 0.000 0.433 89 F N -1.213 118.727 119.950 -0.017 0.000 2.565 89 F HA 0.593 5.121 4.527 0.000 0.000 0.313 89 F C 0.210 175.966 175.800 -0.073 0.000 1.091 89 F CA -1.058 56.920 58.000 -0.038 0.000 0.915 89 F CB 1.458 40.430 39.000 -0.046 0.000 1.208 89 F HN -0.102 nan 8.300 nan 0.000 0.453 90 R N 1.341 121.882 120.500 0.068 0.000 2.698 90 R HA 0.914 5.254 4.340 0.000 0.000 0.275 90 R C -1.684 174.553 176.300 -0.104 0.000 1.001 90 R CA -0.693 55.373 56.100 -0.058 0.000 0.896 90 R CB 1.799 32.068 30.300 -0.053 0.000 1.218 90 R HN 0.957 nan 8.270 nan 0.000 0.462 91 c N 1.022 119.483 118.600 -0.231 0.000 3.080 91 c HA 0.868 5.438 4.570 0.000 0.000 0.307 91 c C -0.555 173.415 174.090 -0.200 0.000 1.311 91 c CA -0.932 55.283 56.329 -0.190 0.000 1.533 91 c CB 0.748 43.150 42.510 -0.180 0.000 1.970 91 c HN 0.882 nan 8.230 nan 0.000 0.467 92 I N 1.245 121.727 120.570 -0.147 0.000 2.686 92 I HA 0.489 4.659 4.170 0.000 0.000 0.295 92 I C -1.129 174.904 176.117 -0.140 0.000 1.114 92 I CA -0.373 60.819 61.300 -0.179 0.000 1.038 92 I CB 2.092 39.998 38.000 -0.157 0.000 1.238 92 I HN 0.610 nan 8.210 nan 0.000 0.420 93 Q N 4.027 123.711 119.800 -0.193 0.000 2.285 93 Q HA 0.422 4.762 4.340 0.000 0.000 0.269 93 Q C -1.168 174.737 176.000 -0.159 0.000 1.030 93 Q CA -0.751 54.977 55.803 -0.125 0.000 0.788 93 Q CB 2.748 31.442 28.738 -0.073 0.000 1.266 93 Q HN 0.502 nan 8.270 nan 0.000 0.438 94 N N 2.322 120.967 118.700 -0.092 0.000 2.518 94 N HA 0.270 5.010 4.740 0.000 0.000 0.266 94 N C -0.283 175.195 175.510 -0.055 0.000 1.196 94 N CA 0.197 53.202 53.050 -0.076 0.000 0.947 94 N CB 0.680 39.164 38.487 -0.005 0.000 1.098 94 N HN 0.387 nan 8.380 nan 0.000 0.450 95 M N 2.010 121.580 119.600 -0.049 0.000 2.436 95 M HA 0.493 4.973 4.480 0.000 0.000 0.331 95 M C -2.162 174.151 176.300 0.021 0.000 1.135 95 M CA -2.270 53.020 55.300 -0.016 0.000 0.987 95 M CB 0.815 33.394 32.600 -0.035 0.000 1.687 95 M HN 0.193 nan 8.290 nan 0.000 0.445 96 P HA 0.343 nan 4.420 nan 0.000 0.278 96 P C 0.223 177.541 177.300 0.031 0.000 1.266 96 P CA -0.343 62.774 63.100 0.029 0.000 0.807 96 P CB 1.145 32.861 31.700 0.026 0.000 1.094 97 E N -0.452 119.765 120.200 0.029 0.000 2.170 97 E HA -0.105 4.245 4.350 0.000 0.000 0.191 97 E C 1.397 178.010 176.600 0.022 0.000 0.981 97 E CA 1.422 57.838 56.400 0.026 0.000 0.830 97 E CB -0.231 29.482 29.700 0.022 0.000 0.775 97 E HN 0.626 nan 8.360 nan 0.000 0.470 98 T N -1.196 113.370 114.554 0.020 0.000 2.673 98 T HA -0.005 4.345 4.350 0.000 0.000 0.248 98 T C 0.957 175.669 174.700 0.019 0.000 1.080 98 T CA 0.498 62.609 62.100 0.018 0.000 1.203 98 T CB -0.197 68.681 68.868 0.016 0.000 0.893 98 T HN 0.046 nan 8.240 nan 0.000 0.404 99 L N 2.761 123.997 121.223 0.021 0.000 2.506 99 L HA 0.422 4.762 4.340 0.000 0.000 0.247 99 L C -2.710 174.176 176.870 0.027 0.000 1.141 99 L CA -2.190 52.663 54.840 0.022 0.000 0.973 99 L CB 1.141 43.212 42.059 0.020 0.000 1.319 99 L HN 0.157 nan 8.230 nan 0.000 0.455 100 P HA -0.016 nan 4.420 nan 0.000 0.257 100 P C -0.633 176.696 177.300 0.048 0.000 1.189 100 P CA 0.489 63.613 63.100 0.040 0.000 0.780 100 P CB 0.218 31.942 31.700 0.041 0.000 0.772 101 N N 3.188 121.920 118.700 0.054 0.000 2.824 101 N HA 0.151 4.891 4.740 0.000 0.000 0.224 101 N C -1.303 174.250 175.510 0.071 0.000 1.418 101 N CA -0.315 52.769 53.050 0.057 0.000 0.743 101 N CB 0.527 39.039 38.487 0.042 0.000 1.395 101 N HN 0.280 nan 8.380 nan 0.000 0.548 102 N N 0.763 119.527 118.700 0.107 0.000 2.352 102 N HA 0.304 5.044 4.740 0.000 0.000 0.291 102 N C -0.659 174.965 175.510 0.190 0.000 1.040 102 N CA -0.300 52.826 53.050 0.127 0.000 0.864 102 N CB 2.130 40.685 38.487 0.113 0.000 1.440 102 N HN 0.299 nan 8.380 nan 0.000 0.483 103 S N -0.066 115.724 115.700 0.150 0.000 2.509 103 S HA 0.598 5.068 4.470 0.000 0.000 0.297 103 S C -0.245 174.479 174.600 0.207 0.000 1.118 103 S CA -0.743 57.547 58.200 0.151 0.000 1.074 103 S CB 1.521 64.773 63.200 0.087 0.000 1.038 103 S HN 0.583 nan 8.310 nan 0.000 0.498 104 c N 4.204 122.975 118.600 0.285 0.000 2.396 104 c HA 0.729 5.299 4.570 0.000 0.000 0.321 104 c C -1.037 173.246 174.090 0.322 0.000 1.233 104 c CA -0.698 55.797 56.329 0.277 0.000 1.440 104 c CB -0.182 42.473 42.510 0.241 0.000 2.110 104 c HN 0.985 nan 8.230 nan 0.000 0.473 105 Y N 4.465 124.846 120.300 0.134 0.000 2.409 105 Y HA 0.693 5.243 4.550 0.000 0.000 0.339 105 Y C -0.073 175.891 175.900 0.106 0.000 1.033 105 Y CA 0.140 58.320 58.100 0.132 0.000 1.094 105 Y CB 1.566 40.102 38.460 0.127 0.000 1.210 105 Y HN 0.775 nan 8.280 nan 0.000 0.456 106 S N 3.710 119.147 115.700 -0.438 0.000 2.537 106 S HA 0.913 5.383 4.470 0.000 0.000 0.270 106 S C -1.723 172.545 174.600 -0.553 0.000 1.142 106 S CA -0.021 57.998 58.200 -0.302 0.000 0.870 106 S CB 1.152 64.264 63.200 -0.145 0.000 1.112 106 S HN 1.241 nan 8.310 nan 0.000 0.466 107 A N 1.799 124.351 122.820 -0.447 0.000 2.612 107 A HA 0.987 5.307 4.320 0.000 0.000 0.293 107 A C -0.145 176.912 177.584 -0.878 0.000 1.075 107 A CA -0.142 51.510 52.037 -0.642 0.000 0.680 107 A CB 1.068 19.830 19.000 -0.397 0.000 1.279 107 A HN 1.673 nan 8.150 nan 0.000 0.411 108 G N -0.681 107.383 108.800 -1.226 0.000 2.548 108 G HA2 0.582 4.542 3.960 0.000 0.000 0.301 108 G HA3 0.582 4.542 3.960 0.000 0.000 0.301 108 G C -1.656 173.138 174.900 -0.176 0.000 1.349 108 G CA -0.527 44.047 45.100 -0.877 0.000 0.792 108 G HN 0.824 nan 8.290 nan 0.000 0.481 109 I N 0.442 121.175 120.570 0.272 0.000 2.493 109 I HA 0.730 4.900 4.170 0.000 0.000 0.298 109 I C 0.301 176.703 176.117 0.475 0.000 0.998 109 I CA -0.793 60.749 61.300 0.405 0.000 1.137 109 I CB 2.037 40.256 38.000 0.365 0.000 1.310 109 I HN 0.812 nan 8.210 nan 0.000 0.445 110 A N 4.758 127.828 122.820 0.416 0.000 2.594 110 A HA 0.584 4.904 4.320 0.000 0.000 0.295 110 A C -1.191 176.507 177.584 0.191 0.000 1.071 110 A CA -0.771 51.436 52.037 0.284 0.000 0.685 110 A CB 1.773 20.883 19.000 0.183 0.000 1.285 110 A HN 0.689 nan 8.150 nan 0.000 0.405 111 K N 1.537 121.935 120.400 -0.002 0.000 2.201 111 K HA 0.707 5.027 4.320 0.000 0.000 0.278 111 K C -1.272 175.280 176.600 -0.081 0.000 1.027 111 K CA -0.202 55.919 56.287 -0.276 0.000 0.909 111 K CB 0.388 32.582 32.500 -0.510 0.000 1.062 111 K HN 0.604 nan 8.250 nan 0.000 0.465 112 L N 2.958 124.186 121.223 0.008 0.000 2.333 112 L HA 0.503 4.843 4.340 0.000 0.000 0.263 112 L C -0.378 176.488 176.870 -0.007 0.000 1.014 112 L CA -1.027 53.792 54.840 -0.035 0.000 0.820 112 L CB 2.219 44.162 42.059 -0.194 0.000 1.352 112 L HN 0.703 nan 8.230 nan 0.000 0.421 113 E N 0.257 120.417 120.200 -0.068 0.000 2.263 113 E HA 0.318 4.668 4.350 0.000 0.000 0.264 113 E C -1.145 175.396 176.600 -0.100 0.000 0.923 113 E CA -0.962 55.399 56.400 -0.065 0.000 0.802 113 E CB 1.978 31.613 29.700 -0.108 0.000 1.228 113 E HN 0.450 nan 8.360 nan 0.000 0.417 114 E N 0.129 120.286 120.200 -0.071 0.000 2.652 114 E HA -0.012 4.338 4.350 0.000 0.000 0.255 114 E C 0.626 177.146 176.600 -0.134 0.000 0.952 114 E CA 1.241 57.596 56.400 -0.074 0.000 0.947 114 E CB 0.259 29.934 29.700 -0.042 0.000 0.912 114 E HN 0.848 nan 8.360 nan 0.000 0.489 115 G N 3.773 112.501 108.800 -0.119 0.000 2.234 115 G HA2 -0.211 3.749 3.960 0.000 0.000 0.235 115 G HA3 -0.211 3.749 3.960 0.000 0.000 0.235 115 G C 0.040 174.858 174.900 -0.136 0.000 0.997 115 G CA -0.031 44.993 45.100 -0.126 0.000 0.623 115 G HN 0.568 nan 8.290 nan 0.000 0.514 116 D N 1.601 121.908 120.400 -0.155 0.000 2.382 116 D HA 0.522 5.162 4.640 0.000 0.000 0.240 116 D C 0.625 176.838 176.300 -0.144 0.000 1.146 116 D CA 0.512 54.424 54.000 -0.147 0.000 0.897 116 D CB 0.700 41.404 40.800 -0.160 0.000 1.197 116 D HN 0.582 nan 8.370 nan 0.000 0.432 117 E N 0.380 120.511 120.200 -0.115 0.000 2.288 117 E HA 0.533 4.883 4.350 0.000 0.000 0.268 117 E C -0.660 175.898 176.600 -0.070 0.000 0.885 117 E CA -0.750 55.592 56.400 -0.097 0.000 0.767 117 E CB 2.072 31.732 29.700 -0.067 0.000 1.220 117 E HN 0.194 nan 8.360 nan 0.000 0.427 118 L N 2.245 123.441 121.223 -0.046 0.000 2.346 118 L HA 0.470 4.810 4.340 0.000 0.000 0.274 118 L C -0.401 176.600 176.870 0.218 0.000 1.007 118 L CA -0.644 54.230 54.840 0.058 0.000 0.818 118 L CB 1.639 43.699 42.059 0.001 0.000 1.284 118 L HN 0.558 nan 8.230 nan 0.000 0.424 119 Q N 2.526 122.474 119.800 0.247 0.000 2.462 119 Q HA 0.563 4.903 4.340 0.000 0.000 0.285 119 Q C -1.871 174.101 176.000 -0.047 0.000 1.035 119 Q CA -0.966 54.965 55.803 0.214 0.000 0.799 119 Q CB 2.783 31.636 28.738 0.190 0.000 1.452 119 Q HN 0.385 nan 8.270 nan 0.000 0.404 120 L N 1.838 122.930 121.223 -0.219 0.000 2.298 120 L HA 0.853 5.193 4.340 0.000 0.000 0.284 120 L C -1.418 175.405 176.870 -0.078 0.000 1.013 120 L CA -0.102 54.533 54.840 -0.342 0.000 0.824 120 L CB 0.720 42.412 42.059 -0.611 0.000 1.221 120 L HN 0.934 nan 8.230 nan 0.000 0.418 121 A N 6.195 128.948 122.820 -0.111 0.000 2.374 121 A HA 0.816 5.136 4.320 0.000 0.000 0.317 121 A C -0.832 176.673 177.584 -0.130 0.000 1.094 121 A CA -0.562 51.286 52.037 -0.316 0.000 0.765 121 A CB 1.204 20.017 19.000 -0.312 0.000 1.268 121 A HN 0.658 nan 8.150 nan 0.000 0.438 122 I N 2.426 122.872 120.570 -0.207 0.000 2.382 122 I HA 0.301 4.471 4.170 0.000 0.000 0.285 122 I C -2.238 173.801 176.117 -0.129 0.000 1.007 122 I CA -2.030 59.230 61.300 -0.067 0.000 1.142 122 I CB 2.465 40.444 38.000 -0.035 0.000 1.289 122 I HN 0.355 nan 8.210 nan 0.000 0.453 123 P HA 0.137 nan 4.420 nan 0.000 0.238 123 P C -0.815 176.255 177.300 -0.383 0.000 1.714 123 P CA 0.208 63.008 63.100 -0.501 0.000 0.908 123 P CB -0.158 31.339 31.700 -0.339 0.000 1.893 124 R N 0.317 120.643 120.500 -0.289 0.000 2.604 124 R HA 0.182 4.522 4.340 0.000 0.000 0.270 124 R C 0.780 176.999 176.300 -0.134 0.000 1.052 124 R CA -0.730 55.258 56.100 -0.188 0.000 0.902 124 R CB 1.463 31.686 30.300 -0.130 0.000 1.233 124 R HN 0.004 nan 8.270 nan 0.000 0.455 125 E N 1.526 121.666 120.200 -0.099 0.000 2.045 125 E HA -0.212 4.138 4.350 0.000 0.000 0.212 125 E C -0.112 176.470 176.600 -0.031 0.000 1.039 125 E CA 1.805 58.174 56.400 -0.053 0.000 0.860 125 E CB 0.056 29.734 29.700 -0.037 0.000 0.776 125 E HN 0.466 nan 8.360 nan 0.000 0.467 126 N N -0.403 118.281 118.700 -0.027 0.000 2.813 126 N HA 0.308 5.048 4.740 0.000 0.000 0.282 126 N C -1.340 174.159 175.510 -0.017 0.000 1.748 126 N CA -0.047 52.992 53.050 -0.018 0.000 0.860 126 N CB 1.514 39.995 38.487 -0.011 0.000 1.204 126 N HN 0.132 nan 8.380 nan 0.000 0.490 127 A N 1.145 123.953 122.820 -0.021 0.000 2.580 127 A HA -0.034 4.286 4.320 0.000 0.000 0.244 127 A C 0.277 177.864 177.584 0.004 0.000 1.045 127 A CA 0.369 52.409 52.037 0.005 0.000 0.761 127 A CB 0.186 19.199 19.000 0.021 0.000 0.962 127 A HN 0.345 nan 8.150 nan 0.000 0.512 128 Q N 1.498 121.314 119.800 0.026 0.000 2.361 128 Q HA 0.474 4.814 4.340 0.000 0.000 0.250 128 Q C -0.880 175.125 176.000 0.008 0.000 1.023 128 Q CA 0.266 56.076 55.803 0.012 0.000 0.915 128 Q CB 0.733 29.483 28.738 0.021 0.000 1.238 128 Q HN 0.604 nan 8.270 nan 0.000 0.451 129 I N 0.341 120.879 120.570 -0.054 0.000 2.892 129 I HA 0.269 4.439 4.170 0.000 0.000 0.306 129 I C -0.133 175.912 176.117 -0.119 0.000 1.078 129 I CA -0.496 60.723 61.300 -0.135 0.000 1.032 129 I CB 2.290 40.164 38.000 -0.210 0.000 1.229 129 I HN 0.340 nan 8.210 nan 0.000 0.435 130 S N 3.554 119.169 115.700 -0.140 0.000 2.508 130 S HA 0.457 4.927 4.470 0.000 0.000 0.284 130 S C -0.047 174.495 174.600 -0.096 0.000 1.192 130 S CA -0.312 57.835 58.200 -0.088 0.000 1.070 130 S CB 0.468 63.632 63.200 -0.059 0.000 1.004 130 S HN 0.433 nan 8.310 nan 0.000 0.493 131 L N 4.042 125.227 121.223 -0.064 0.000 2.791 131 L HA 0.447 4.787 4.340 0.000 0.000 0.239 131 L C -0.195 176.677 176.870 0.004 0.000 1.203 131 L CA 0.128 54.934 54.840 -0.057 0.000 1.002 131 L CB -0.224 41.794 42.059 -0.069 0.000 1.295 131 L HN 0.563 nan 8.230 nan 0.000 0.504 132 D N -0.564 119.852 120.400 0.026 0.000 2.350 132 D HA 0.206 4.846 4.640 0.000 0.000 0.249 132 D C 1.425 177.799 176.300 0.124 0.000 1.119 132 D CA 0.326 54.365 54.000 0.065 0.000 0.886 132 D CB 1.735 42.570 40.800 0.059 0.000 1.195 132 D HN 0.173 nan 8.370 nan 0.000 0.437 133 G N 1.842 110.726 108.800 0.140 0.000 2.470 133 G HA2 -0.242 3.718 3.960 0.000 0.000 0.220 133 G HA3 -0.242 3.718 3.960 0.000 0.000 0.220 133 G C 0.939 175.989 174.900 0.250 0.000 1.121 133 G CA 0.542 45.764 45.100 0.203 0.000 0.766 133 G HN 0.551 nan 8.290 nan 0.000 0.553 134 D N 0.395 120.916 120.400 0.201 0.000 2.354 134 D HA -0.049 4.591 4.640 0.000 0.000 0.209 134 D C 2.206 178.716 176.300 0.350 0.000 1.015 134 D CA 0.996 55.123 54.000 0.213 0.000 0.867 134 D CB -0.243 40.630 40.800 0.121 0.000 0.933 134 D HN 0.444 nan 8.370 nan 0.000 0.520 135 V N -2.070 118.029 119.914 0.308 0.000 3.455 135 V HA 0.277 4.397 4.120 0.000 0.000 0.250 135 V C 0.837 176.992 176.094 0.103 0.000 1.230 135 V CA 0.795 63.236 62.300 0.235 0.000 1.105 135 V CB -0.054 31.828 31.823 0.099 0.000 0.850 135 V HN 0.261 nan 8.190 nan 0.000 0.461 136 T N 0.973 115.613 114.554 0.144 0.000 2.847 136 T HA 0.759 5.109 4.350 0.000 0.000 0.291 136 T C -0.969 173.922 174.700 0.319 0.000 0.998 136 T CA -0.475 61.615 62.100 -0.017 0.000 0.967 136 T CB 1.206 70.013 68.868 -0.101 0.000 0.954 136 T HN 0.703 nan 8.240 nan 0.000 0.441 137 F N 1.674 121.819 119.950 0.324 0.000 2.685 137 F HA 0.936 5.463 4.527 -0.000 0.000 0.315 137 F C -1.932 173.927 175.800 0.098 0.000 1.126 137 F CA -2.075 56.088 58.000 0.273 0.000 0.950 137 F CB 1.398 40.540 39.000 0.237 0.000 1.360 137 F HN 0.532 nan 8.300 nan 0.000 0.469 138 F N 0.635 120.418 119.950 -0.279 0.000 2.588 138 F HA 0.839 5.366 4.527 -0.000 0.000 0.314 138 F C -0.698 174.723 175.800 -0.632 0.000 1.134 138 F CA -1.148 56.501 58.000 -0.585 0.000 0.961 138 F CB 1.864 40.185 39.000 -1.132 0.000 1.239 138 F HN 0.983 nan 8.300 nan 0.000 0.448 139 G N 2.289 110.364 108.800 -1.208 0.000 2.684 139 G HA2 0.852 4.812 3.960 0.000 0.000 0.290 139 G HA3 0.852 4.812 3.960 0.000 0.000 0.290 139 G C -2.376 171.787 174.900 -1.229 0.000 1.425 139 G CA -0.440 43.886 45.100 -1.289 0.000 0.822 139 G HN 1.190 nan 8.290 nan 0.000 0.482 140 A N -0.226 122.247 122.820 -0.578 0.000 2.488 140 A HA 0.797 5.117 4.320 0.000 0.000 0.298 140 A C -1.519 176.144 177.584 0.132 0.000 1.044 140 A CA -0.521 51.394 52.037 -0.205 0.000 0.693 140 A CB 1.785 20.606 19.000 -0.298 0.000 1.272 140 A HN 1.481 nan 8.150 nan 0.000 0.402 141 L N 1.696 123.135 121.223 0.361 0.000 2.381 141 L HA 0.628 4.968 4.340 0.000 0.000 0.274 141 L C -0.308 176.760 176.870 0.329 0.000 0.988 141 L CA -0.641 54.418 54.840 0.366 0.000 0.824 141 L CB 1.670 43.977 42.059 0.413 0.000 1.263 141 L HN 0.799 nan 8.230 nan 0.000 0.410 142 K N 5.199 125.699 120.400 0.168 0.000 2.297 142 K HA 0.446 4.766 4.320 0.000 0.000 0.286 142 K C -0.982 175.536 176.600 -0.136 0.000 1.053 142 K CA -0.470 55.675 56.287 -0.237 0.000 0.940 142 K CB 0.720 33.031 32.500 -0.314 0.000 1.019 142 K HN 0.634 nan 8.250 nan 0.000 0.475 143 L N 5.211 126.336 121.223 -0.163 0.000 2.395 143 L HA 0.266 4.606 4.340 0.000 0.000 0.269 143 L C 0.523 177.348 176.870 -0.075 0.000 1.133 143 L CA -0.754 54.052 54.840 -0.058 0.000 0.812 143 L CB 0.593 42.655 42.059 0.005 0.000 1.125 143 L HN 0.587 nan 8.230 nan 0.000 0.452 144 L N 0.000 121.196 121.223 -0.045 0.000 2.949 144 L HA 0.000 4.340 4.340 0.000 0.000 0.249 144 L CA 0.000 54.817 54.840 -0.038 0.000 0.813 144 L CB 0.000 42.042 42.059 -0.029 0.000 0.961 144 L HN 0.000 nan 8.230 nan 0.000 0.502