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 2f1l_1_A DATA FIRST_RESID 7 DATA SEQUENCE DLVVIGKIVS VYGIRGEVKV YSFTDPLDNL LDYRRWTLRR DGEIRQAELV DATA SEQUENCE RGRLHGKVLA AKLKGLDDRE EARTFTGYEI CIPRSELPSX XXXXYYWHQL DATA SEQUENCE EGLKVIDQGR QLLGVIDHLL ETGANDVXVV KPCAGSLDDR ERLLPYTGQC DATA SEQUENCE VLSIDLAAGE XRVDWDADF 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 7 D HA 0.000 nan 4.640 nan 0.000 0.175 7 D C 0.000 176.296 176.300 -0.007 0.000 2.045 7 D CA 0.000 53.998 54.000 -0.003 0.000 0.868 7 D CB 0.000 nan 40.800 nan 0.000 0.688 8 L N 1.577 122.795 121.223 -0.008 0.000 2.265 8 L HA 0.814 5.153 4.340 -0.002 0.000 0.288 8 L C 0.942 177.800 176.870 -0.021 0.000 1.058 8 L CA -0.621 54.210 54.840 -0.015 0.000 0.809 8 L CB 0.581 42.635 42.059 -0.009 0.000 1.179 8 L HN 0.931 nan 8.230 nan 0.000 0.429 9 V N 2.358 122.251 119.914 -0.035 0.000 2.834 9 V HA 0.753 4.872 4.120 -0.002 0.000 0.313 9 V C -0.156 175.912 176.094 -0.044 0.000 1.060 9 V CA -0.671 61.609 62.300 -0.034 0.000 0.989 9 V CB 1.926 33.728 31.823 -0.034 0.000 1.041 9 V HN 0.456 nan 8.190 nan 0.000 0.459 10 V N 5.176 125.088 119.914 -0.004 0.000 2.350 10 V HA 0.330 4.449 4.120 -0.002 0.000 0.276 10 V C 1.041 177.198 176.094 0.106 0.000 1.028 10 V CA 0.054 62.378 62.300 0.039 0.000 0.860 10 V CB 0.877 32.769 31.823 0.115 0.000 0.990 10 V HN 0.954 nan 8.190 nan 0.000 0.453 11 I N 1.515 122.060 120.570 -0.042 0.000 3.860 11 I HA 0.691 4.860 4.170 -0.002 0.000 0.319 11 I C 0.764 176.747 176.117 -0.223 0.000 1.279 11 I CA 0.320 61.575 61.300 -0.076 0.000 1.220 11 I CB 0.388 38.218 38.000 -0.284 0.000 1.027 11 I HN 0.639 nan 8.210 nan 0.000 0.428 12 G N 1.160 109.715 108.800 -0.408 0.000 2.430 12 G HA2 0.455 4.414 3.960 -0.002 0.000 0.300 12 G HA3 0.455 4.414 3.960 -0.002 0.000 0.300 12 G C -2.034 172.505 174.900 -0.603 0.000 1.330 12 G CA -0.797 43.707 45.100 -0.993 0.000 0.813 12 G HN 0.162 nan 8.290 nan 0.000 0.487 13 K N -0.223 119.880 120.400 -0.494 0.000 2.543 13 K HA 0.569 4.888 4.320 -0.002 0.000 0.255 13 K C -1.033 175.507 176.600 -0.101 0.000 0.934 13 K CA -0.807 55.401 56.287 -0.133 0.000 0.810 13 K CB 1.845 34.406 32.500 0.102 0.000 1.315 13 K HN 0.436 nan 8.250 nan 0.000 0.433 14 I N 5.572 126.144 120.570 0.002 0.000 2.396 14 I HA 0.078 4.247 4.170 -0.002 0.000 0.289 14 I C 1.029 177.158 176.117 0.021 0.000 1.056 14 I CA -0.328 61.004 61.300 0.053 0.000 1.365 14 I CB 1.144 39.276 38.000 0.221 0.000 1.407 14 I HN 0.558 nan 8.210 nan 0.000 0.509 15 V N 1.383 121.254 119.914 -0.071 0.000 3.548 15 V HA 0.355 4.474 4.120 -0.002 0.000 0.279 15 V C 0.366 176.423 176.094 -0.062 0.000 1.446 15 V CA 0.118 62.356 62.300 -0.104 0.000 1.023 15 V CB 0.439 32.081 31.823 -0.302 0.000 0.820 15 V HN 0.718 nan 8.190 nan 0.000 0.438 16 S N -0.609 115.074 115.700 -0.028 0.000 2.680 16 S HA 0.646 5.115 4.470 -0.002 0.000 0.276 16 S C -1.255 173.374 174.600 0.049 0.000 1.189 16 S CA 0.200 58.405 58.200 0.009 0.000 0.909 16 S CB 1.240 64.432 63.200 -0.014 0.000 1.227 16 S HN 1.418 nan 8.310 nan 0.000 0.501 17 V N 0.523 120.469 119.914 0.053 0.000 2.975 17 V HA 0.847 4.966 4.120 -0.002 0.000 0.318 17 V C -1.232 174.926 176.094 0.105 0.000 1.077 17 V CA -0.550 61.792 62.300 0.070 0.000 1.000 17 V CB 1.454 33.302 31.823 0.040 0.000 1.066 17 V HN 0.893 nan 8.190 nan 0.000 0.452 18 Y N 1.701 121.986 120.300 -0.025 0.000 2.329 18 Y HA 0.672 5.222 4.550 -0.001 0.000 0.328 18 Y C 0.435 176.310 175.900 -0.041 0.000 0.992 18 Y CA 0.586 58.660 58.100 -0.042 0.000 1.151 18 Y CB 1.053 39.492 38.460 -0.034 0.000 1.150 18 Y HN 1.635 nan 8.280 nan 0.000 0.450 19 G N 4.398 112.925 108.800 -0.455 0.000 2.698 19 G HA2 -0.276 3.683 3.960 -0.002 0.000 0.233 19 G HA3 -0.276 3.683 3.960 -0.002 0.000 0.233 19 G C 0.223 175.049 174.900 -0.124 0.000 1.352 19 G CA 0.052 44.972 45.100 -0.301 0.000 0.879 19 G HN 1.448 nan 8.290 nan 0.000 0.567 20 I N -3.444 117.077 120.570 -0.083 0.000 4.147 20 I HA 0.504 4.673 4.170 -0.002 0.000 0.329 20 I C 1.401 177.500 176.117 -0.029 0.000 1.424 20 I CA -0.242 61.028 61.300 -0.051 0.000 1.127 20 I CB 0.468 38.437 38.000 -0.051 0.000 1.128 20 I HN 0.336 nan 8.210 nan 0.000 0.417 21 R N 1.552 122.040 120.500 -0.020 0.000 2.468 21 R HA 0.412 4.751 4.340 -0.002 0.000 0.280 21 R C 1.060 177.351 176.300 -0.016 0.000 0.963 21 R CA 0.510 56.602 56.100 -0.013 0.000 1.083 21 R CB 0.888 31.185 30.300 -0.006 0.000 1.200 21 R HN 0.601 nan 8.270 nan 0.000 0.541 22 G N 1.101 109.892 108.800 -0.016 0.000 2.179 22 G HA2 -0.242 3.717 3.960 -0.002 0.000 0.220 22 G HA3 -0.242 3.717 3.960 -0.002 0.000 0.220 22 G C -0.119 174.755 174.900 -0.043 0.000 0.990 22 G CA -0.457 44.622 45.100 -0.036 0.000 0.646 22 G HN 0.344 nan 8.290 nan 0.000 0.517 23 E N 0.028 120.234 120.200 0.011 0.000 2.408 23 E HA 0.450 4.799 4.350 -0.002 0.000 0.259 23 E C 0.760 177.398 176.600 0.064 0.000 1.110 23 E CA 0.267 56.690 56.400 0.039 0.000 0.929 23 E CB 1.625 31.402 29.700 0.127 0.000 0.971 23 E HN 0.787 nan 8.360 nan 0.000 0.438 24 V N -1.079 118.868 119.914 0.054 0.000 2.919 24 V HA 0.490 4.609 4.120 -0.002 0.000 0.316 24 V C -0.370 175.778 176.094 0.090 0.000 1.077 24 V CA -1.029 61.320 62.300 0.081 0.000 0.977 24 V CB 1.743 33.614 31.823 0.079 0.000 1.039 24 V HN 0.513 nan 8.190 nan 0.000 0.441 25 K N 1.634 122.077 120.400 0.072 0.000 2.185 25 K HA 0.757 5.076 4.320 -0.002 0.000 0.269 25 K C -1.738 174.819 176.600 -0.071 0.000 0.987 25 K CA -0.508 55.783 56.287 0.007 0.000 0.865 25 K CB 1.838 34.350 32.500 0.020 0.000 1.090 25 K HN 0.701 nan 8.250 nan 0.000 0.450 26 V N 4.960 124.817 119.914 -0.096 0.000 2.623 26 V HA 0.273 4.392 4.120 -0.002 0.000 0.304 26 V C -1.315 174.710 176.094 -0.114 0.000 1.054 26 V CA -0.938 61.295 62.300 -0.112 0.000 0.882 26 V CB 1.445 33.265 31.823 -0.006 0.000 1.002 26 V HN 0.640 nan 8.190 nan 0.000 0.424 27 Y N 2.105 122.313 120.300 -0.153 0.000 2.299 27 Y HA 0.556 5.105 4.550 -0.002 0.000 0.326 27 Y C 0.801 176.412 175.900 -0.482 0.000 1.164 27 Y CA -0.451 57.524 58.100 -0.209 0.000 1.234 27 Y CB 1.743 40.140 38.460 -0.106 0.000 1.219 27 Y HN 0.594 nan 8.280 nan 0.000 0.497 28 S N 2.334 117.925 115.700 -0.181 0.000 2.475 28 S HA 0.528 4.997 4.470 -0.002 0.000 0.298 28 S C -0.412 174.077 174.600 -0.186 0.000 1.119 28 S CA -0.531 57.492 58.200 -0.296 0.000 1.085 28 S CB 0.215 63.364 63.200 -0.085 0.000 1.028 28 S HN 0.406 nan 8.310 nan 0.000 0.489 29 F N 1.994 121.937 119.950 -0.012 0.000 2.639 29 F HA 0.231 4.757 4.527 -0.002 0.000 0.302 29 F C 1.531 177.320 175.800 -0.017 0.000 1.097 29 F CA -0.558 57.428 58.000 -0.024 0.000 1.294 29 F CB -0.630 38.347 39.000 -0.038 0.000 1.027 29 F HN 0.572 nan 8.300 nan 0.000 0.550 30 T N -2.398 112.229 114.554 0.122 0.000 2.899 30 T HA 0.478 4.827 4.350 -0.002 0.000 0.284 30 T C -0.495 174.247 174.700 0.069 0.000 1.004 30 T CA -0.608 61.553 62.100 0.102 0.000 1.043 30 T CB 1.897 70.837 68.868 0.119 0.000 1.013 30 T HN -0.138 nan 8.240 nan 0.000 0.518 31 D N 2.462 122.899 120.400 0.061 0.000 2.481 31 D HA 0.454 5.093 4.640 -0.002 0.000 0.246 31 D C -2.400 173.931 176.300 0.052 0.000 1.109 31 D CA -1.461 52.523 54.000 -0.026 0.000 0.845 31 D CB 1.522 42.274 40.800 -0.079 0.000 1.160 31 D HN 0.354 nan 8.370 nan 0.000 0.534 32 P HA 0.010 nan 4.420 nan 0.000 0.270 32 P C 1.120 178.425 177.300 0.007 0.000 1.227 32 P CA -0.625 62.456 63.100 -0.031 0.000 0.788 32 P CB 0.890 32.603 31.700 0.022 0.000 0.926 33 L N 2.019 123.237 121.223 -0.008 0.000 2.081 33 L HA -0.202 4.137 4.340 -0.002 0.000 0.212 33 L C 1.389 178.278 176.870 0.031 0.000 1.080 33 L CA 2.191 57.040 54.840 0.014 0.000 0.754 33 L CB -1.042 41.022 42.059 0.010 0.000 0.893 33 L HN 0.438 nan 8.230 nan 0.000 0.433 34 D N -2.784 117.634 120.400 0.031 0.000 2.340 34 D HA -0.111 4.528 4.640 -0.002 0.000 0.220 34 D C 1.626 177.965 176.300 0.064 0.000 1.039 34 D CA 0.314 54.337 54.000 0.037 0.000 0.866 34 D CB -0.770 40.041 40.800 0.017 0.000 0.913 34 D HN 0.324 nan 8.370 nan 0.000 0.523 35 N N 0.258 119.009 118.700 0.086 0.000 2.309 35 N HA -0.126 4.613 4.740 -0.002 0.000 0.182 35 N C 1.634 177.254 175.510 0.183 0.000 1.018 35 N CA 0.407 53.522 53.050 0.109 0.000 0.876 35 N CB -0.294 38.277 38.487 0.141 0.000 0.972 35 N HN 0.154 nan 8.380 nan 0.000 0.434 36 L N 0.637 121.985 121.223 0.207 0.000 2.089 36 L HA -0.130 4.209 4.340 -0.002 0.000 0.213 36 L C 1.586 178.673 176.870 0.362 0.000 1.079 36 L CA 1.612 56.620 54.840 0.282 0.000 0.758 36 L CB -0.559 41.558 42.059 0.096 0.000 0.891 36 L HN 0.314 nan 8.230 nan 0.000 0.433 37 L N -0.861 120.494 121.223 0.219 0.000 2.465 37 L HA -0.104 4.235 4.340 -0.002 0.000 0.224 37 L C 1.384 178.312 176.870 0.097 0.000 1.145 37 L CA 0.419 55.364 54.840 0.175 0.000 0.834 37 L CB -0.696 41.411 42.059 0.080 0.000 0.944 37 L HN 0.246 nan 8.230 nan 0.000 0.451 38 D N -0.926 119.486 120.400 0.021 0.000 2.349 38 D HA -0.027 4.612 4.640 -0.002 0.000 0.224 38 D C -0.166 175.976 176.300 -0.263 0.000 1.029 38 D CA 0.684 54.585 54.000 -0.164 0.000 0.879 38 D CB 0.086 40.701 40.800 -0.308 0.000 0.906 38 D HN 0.203 nan 8.370 nan 0.000 0.528 39 Y N 0.520 120.923 120.300 0.171 0.000 2.417 39 Y HA 0.261 4.809 4.550 -0.003 0.000 0.336 39 Y C 1.523 177.567 175.900 0.240 0.000 0.961 39 Y CA -0.709 57.519 58.100 0.213 0.000 1.215 39 Y CB 1.149 39.760 38.460 0.251 0.000 1.120 39 Y HN -0.279 nan 8.280 nan 0.000 0.499 40 R N 2.025 122.636 120.500 0.185 0.000 2.148 40 R HA 0.099 4.438 4.340 -0.002 0.000 0.223 40 R C -0.036 176.262 176.300 -0.004 0.000 1.088 40 R CA 0.847 56.956 56.100 0.016 0.000 0.985 40 R CB 0.307 30.598 30.300 -0.015 0.000 0.880 40 R HN 0.562 nan 8.270 nan 0.000 0.451 41 R N 0.447 121.062 120.500 0.191 0.000 2.320 41 R HA 0.128 4.467 4.340 -0.002 0.000 0.319 41 R C -1.597 174.937 176.300 0.390 0.000 0.969 41 R CA -0.621 55.590 56.100 0.185 0.000 0.857 41 R CB 0.897 31.272 30.300 0.126 0.000 1.160 41 R HN 0.033 nan 8.270 nan 0.000 0.491 42 W N 2.048 123.358 121.300 0.017 0.000 2.335 42 W HA 0.245 4.904 4.660 -0.001 0.000 0.307 42 W C 0.053 176.561 176.519 -0.020 0.000 1.117 42 W CA -0.797 56.547 57.345 -0.002 0.000 1.228 42 W CB 1.629 31.089 29.460 -0.001 0.000 1.240 42 W HN 0.282 nan 8.180 nan 0.000 0.468 43 T N 5.726 120.357 114.554 0.129 0.000 2.762 43 T HA 0.427 4.776 4.350 -0.002 0.000 0.303 43 T C 0.226 174.936 174.700 0.016 0.000 0.977 43 T CA -0.445 61.687 62.100 0.054 0.000 0.961 43 T CB -0.089 68.793 68.868 0.024 0.000 0.944 43 T HN 0.004 nan 8.240 nan 0.000 0.481 44 L N 3.786 124.996 121.223 -0.022 0.000 2.326 44 L HA 0.602 4.941 4.340 -0.002 0.000 0.278 44 L C 0.614 177.491 176.870 0.013 0.000 1.092 44 L CA -0.660 54.131 54.840 -0.082 0.000 0.810 44 L CB 0.934 42.734 42.059 -0.431 0.000 1.153 44 L HN 0.407 nan 8.230 nan 0.000 0.439 45 R N 3.588 124.205 120.500 0.195 0.000 2.538 45 R HA 0.501 4.840 4.340 -0.002 0.000 0.292 45 R C -1.282 175.185 176.300 0.277 0.000 1.008 45 R CA -0.718 55.515 56.100 0.222 0.000 0.896 45 R CB 1.732 32.093 30.300 0.103 0.000 1.187 45 R HN 0.632 nan 8.270 nan 0.000 0.440 46 R N 3.756 124.380 120.500 0.207 0.000 2.538 46 R HA 0.152 4.491 4.340 -0.002 0.000 0.292 46 R C -1.112 175.171 176.300 -0.028 0.000 1.008 46 R CA -0.274 55.811 56.100 -0.025 0.000 0.896 46 R CB 1.100 31.151 30.300 -0.416 0.000 1.187 46 R HN 0.830 nan 8.270 nan 0.000 0.440 47 D N 3.424 123.806 120.400 -0.030 0.000 2.692 47 D HA -0.192 4.447 4.640 -0.002 0.000 0.233 47 D C 0.724 177.023 176.300 -0.001 0.000 1.172 47 D CA 1.718 55.705 54.000 -0.021 0.000 0.636 47 D CB -0.917 39.859 40.800 -0.040 0.000 1.028 47 D HN 1.081 nan 8.370 nan 0.000 0.419 48 G N 0.529 109.338 108.800 0.016 0.000 2.212 48 G HA2 -0.382 3.577 3.960 -0.002 0.000 0.267 48 G HA3 -0.382 3.577 3.960 -0.002 0.000 0.267 48 G C 0.156 175.075 174.900 0.031 0.000 1.002 48 G CA 0.866 45.980 45.100 0.022 0.000 0.729 48 G HN 0.664 nan 8.290 nan 0.000 0.517 49 E N 0.378 120.605 120.200 0.045 0.000 2.130 49 E HA 0.469 4.818 4.350 -0.002 0.000 0.284 49 E C 0.123 176.791 176.600 0.113 0.000 1.018 49 E CA -0.642 55.798 56.400 0.067 0.000 0.817 49 E CB 0.582 30.319 29.700 0.061 0.000 1.078 49 E HN 0.158 nan 8.360 nan 0.000 0.396 50 I N 4.035 124.648 120.570 0.072 0.000 2.664 50 I HA 0.593 4.762 4.170 -0.002 0.000 0.308 50 I C 0.427 176.556 176.117 0.021 0.000 0.984 50 I CA -0.496 60.836 61.300 0.053 0.000 1.213 50 I CB 1.433 39.453 38.000 0.032 0.000 1.379 50 I HN 0.779 nan 8.210 nan 0.000 0.501 51 R N 1.938 122.422 120.500 -0.028 0.000 2.833 51 R HA 0.294 4.633 4.340 -0.002 0.000 0.259 51 R C -2.131 174.128 176.300 -0.068 0.000 1.047 51 R CA -0.635 55.419 56.100 -0.077 0.000 0.916 51 R CB 1.343 31.530 30.300 -0.188 0.000 1.259 51 R HN 0.663 nan 8.270 nan 0.000 0.482 52 Q N 1.276 121.063 119.800 -0.022 0.000 2.309 52 Q HA 0.767 5.106 4.340 -0.002 0.000 0.264 52 Q C -1.114 174.915 176.000 0.049 0.000 1.008 52 Q CA -0.481 55.337 55.803 0.025 0.000 0.853 52 Q CB 2.255 31.009 28.738 0.028 0.000 1.314 52 Q HN 0.707 nan 8.270 nan 0.000 0.448 53 A N 1.920 124.793 122.820 0.089 0.000 2.539 53 A HA 0.648 4.967 4.320 -0.002 0.000 0.296 53 A C -1.091 176.478 177.584 -0.025 0.000 1.073 53 A CA -0.687 51.386 52.037 0.061 0.000 0.700 53 A CB 1.618 20.698 19.000 0.133 0.000 1.296 53 A HN 0.639 nan 8.150 nan 0.000 0.405 54 E N 0.886 121.005 120.200 -0.135 0.000 2.158 54 E HA 0.358 4.707 4.350 -0.002 0.000 0.271 54 E C -1.399 174.963 176.600 -0.397 0.000 0.911 54 E CA -0.854 55.413 56.400 -0.221 0.000 0.767 54 E CB 2.281 31.901 29.700 -0.134 0.000 1.120 54 E HN 0.500 nan 8.360 nan 0.000 0.405 55 L N 4.665 125.531 121.223 -0.595 0.000 2.315 55 L HA 0.055 4.394 4.340 -0.002 0.000 0.283 55 L C 0.440 177.102 176.870 -0.348 0.000 1.089 55 L CA 0.363 54.797 54.840 -0.678 0.000 0.833 55 L CB 0.920 42.462 42.059 -0.862 0.000 1.170 55 L HN 0.449 nan 8.230 nan 0.000 0.442 56 V N 5.221 124.970 119.914 -0.276 0.000 2.331 56 V HA 0.127 4.246 4.120 -0.002 0.000 0.242 56 V C 0.894 176.903 176.094 -0.141 0.000 1.034 56 V CA 1.554 63.751 62.300 -0.171 0.000 1.027 56 V CB -0.610 31.129 31.823 -0.139 0.000 0.667 56 V HN 0.978 nan 8.190 nan 0.000 0.457 57 R N -1.533 118.881 120.500 -0.143 0.000 2.741 57 R HA 0.651 4.990 4.340 -0.002 0.000 0.276 57 R C -0.613 175.632 176.300 -0.091 0.000 1.028 57 R CA -0.259 55.783 56.100 -0.098 0.000 0.865 57 R CB 1.360 31.619 30.300 -0.069 0.000 1.268 57 R HN 0.220 nan 8.270 nan 0.000 0.475 58 G N 0.032 108.797 108.800 -0.060 0.000 2.548 58 G HA2 0.704 4.663 3.960 -0.002 0.000 0.301 58 G HA3 0.704 4.663 3.960 -0.002 0.000 0.301 58 G C -1.799 173.062 174.900 -0.065 0.000 1.349 58 G CA -0.937 44.134 45.100 -0.048 0.000 0.792 58 G HN 0.898 nan 8.290 nan 0.000 0.481 59 R N -1.310 119.127 120.500 -0.104 0.000 2.728 59 R HA 0.577 4.916 4.340 -0.002 0.000 0.274 59 R C -1.392 174.767 176.300 -0.235 0.000 1.032 59 R CA -1.069 54.928 56.100 -0.172 0.000 0.866 59 R CB 0.759 30.915 30.300 -0.241 0.000 1.263 59 R HN 0.454 nan 8.270 nan 0.000 0.475 60 L N 1.865 122.955 121.223 -0.221 0.000 2.371 60 L HA 0.373 4.712 4.340 -0.002 0.000 0.272 60 L C -0.144 176.506 176.870 -0.366 0.000 1.124 60 L CA -0.525 54.202 54.840 -0.189 0.000 0.816 60 L CB 0.634 42.639 42.059 -0.091 0.000 1.129 60 L HN 0.538 nan 8.230 nan 0.000 0.448 61 H N 2.700 121.724 119.070 -0.077 0.000 2.786 61 H HA 0.287 4.842 4.556 -0.002 0.000 0.284 61 H C 0.682 176.011 175.328 0.001 0.000 1.104 61 H CA 0.503 56.523 56.048 -0.046 0.000 1.339 61 H CB 1.328 31.034 29.762 -0.095 0.000 1.427 61 H HN 0.902 nan 8.280 nan 0.000 0.497 62 G N 3.539 112.395 108.800 0.094 0.000 2.557 62 G HA2 -0.331 3.628 3.960 -0.002 0.000 0.292 62 G HA3 -0.331 3.628 3.960 -0.002 0.000 0.292 62 G C 0.876 175.810 174.900 0.056 0.000 1.162 62 G CA 0.104 45.248 45.100 0.074 0.000 0.964 62 G HN 0.444 nan 8.290 nan 0.000 0.541 63 K N 0.825 121.268 120.400 0.071 0.000 2.387 63 K HA 0.416 4.735 4.320 -0.002 0.000 0.203 63 K C 0.907 177.569 176.600 0.103 0.000 1.030 63 K CA 0.867 57.194 56.287 0.065 0.000 1.099 63 K CB 1.038 33.567 32.500 0.049 0.000 0.863 63 K HN 0.981 nan 8.250 nan 0.000 0.529 64 V N -1.418 118.572 119.914 0.127 0.000 3.093 64 V HA 0.610 4.729 4.120 -0.002 0.000 0.320 64 V C -0.172 175.958 176.094 0.060 0.000 1.093 64 V CA -1.213 61.173 62.300 0.143 0.000 1.016 64 V CB 1.353 33.267 31.823 0.151 0.000 1.096 64 V HN -0.156 nan 8.190 nan 0.000 0.452 65 L N 1.645 122.884 121.223 0.026 0.000 2.330 65 L HA 0.899 5.238 4.340 -0.002 0.000 0.271 65 L C 0.279 177.117 176.870 -0.055 0.000 1.013 65 L CA -0.315 54.515 54.840 -0.016 0.000 0.816 65 L CB 1.741 43.808 42.059 0.013 0.000 1.287 65 L HN 1.085 nan 8.230 nan 0.000 0.435 66 A N 1.549 124.310 122.820 -0.099 0.000 2.318 66 A HA 0.934 5.253 4.320 -0.002 0.000 0.324 66 A C -0.845 176.718 177.584 -0.035 0.000 1.170 66 A CA -0.331 51.624 52.037 -0.135 0.000 0.810 66 A CB 1.218 19.993 19.000 -0.374 0.000 1.198 66 A HN 0.759 nan 8.150 nan 0.000 0.484 67 A N 2.025 124.852 122.820 0.011 0.000 2.393 67 A HA 0.733 5.052 4.320 -0.002 0.000 0.306 67 A C -0.585 176.959 177.584 -0.066 0.000 1.050 67 A CA -0.704 51.329 52.037 -0.007 0.000 0.724 67 A CB 1.245 20.307 19.000 0.104 0.000 1.248 67 A HN 0.719 nan 8.150 nan 0.000 0.424 68 K N 2.534 122.861 120.400 -0.122 0.000 2.293 68 K HA 0.647 4.966 4.320 -0.002 0.000 0.267 68 K C -1.237 175.225 176.600 -0.231 0.000 1.010 68 K CA -0.134 56.070 56.287 -0.138 0.000 0.875 68 K CB 0.327 32.770 32.500 -0.095 0.000 1.106 68 K HN 0.619 nan 8.250 nan 0.000 0.450 69 L N 3.463 124.533 121.223 -0.255 0.000 2.334 69 L HA 0.460 4.799 4.340 -0.002 0.000 0.275 69 L C 0.320 177.059 176.870 -0.218 0.000 1.036 69 L CA -1.147 53.513 54.840 -0.301 0.000 0.807 69 L CB 1.420 43.272 42.059 -0.345 0.000 1.231 69 L HN 0.571 nan 8.230 nan 0.000 0.438 70 K N 1.256 121.543 120.400 -0.188 0.000 2.451 70 K HA 0.193 4.512 4.320 -0.002 0.000 0.280 70 K C 0.985 177.523 176.600 -0.102 0.000 1.020 70 K CA 0.959 57.170 56.287 -0.126 0.000 1.008 70 K CB 0.370 32.807 32.500 -0.104 0.000 0.917 70 K HN 0.832 nan 8.250 nan 0.000 0.478 71 G N 3.145 111.897 108.800 -0.081 0.000 2.155 71 G HA2 -0.259 3.700 3.960 -0.002 0.000 0.257 71 G HA3 -0.259 3.700 3.960 -0.002 0.000 0.257 71 G C -0.384 174.476 174.900 -0.067 0.000 0.983 71 G CA 0.350 45.416 45.100 -0.056 0.000 0.676 71 G HN 0.521 nan 8.290 nan 0.000 0.528 72 L N 0.900 122.051 121.223 -0.119 0.000 2.297 72 L HA 0.644 4.983 4.340 -0.002 0.000 0.277 72 L C -0.140 176.663 176.870 -0.111 0.000 1.040 72 L CA -0.647 54.100 54.840 -0.155 0.000 0.867 72 L CB 0.932 42.785 42.059 -0.343 0.000 1.244 72 L HN 0.062 nan 8.230 nan 0.000 0.433 73 D N 2.736 123.098 120.400 -0.063 0.000 2.479 73 D HA 0.173 4.812 4.640 -0.002 0.000 0.218 73 D C -0.529 175.755 176.300 -0.027 0.000 1.177 73 D CA 0.174 54.148 54.000 -0.043 0.000 0.830 73 D CB 0.744 41.524 40.800 -0.033 0.000 1.014 73 D HN 0.678 nan 8.370 nan 0.000 0.503 74 D N -0.955 119.431 120.400 -0.023 0.000 2.583 74 D HA 0.089 4.728 4.640 -0.002 0.000 0.248 74 D C 0.694 176.991 176.300 -0.005 0.000 1.209 74 D CA -0.675 53.319 54.000 -0.011 0.000 0.848 74 D CB 2.156 42.955 40.800 -0.002 0.000 1.431 74 D HN -0.256 nan 8.370 nan 0.000 0.436 75 R N -0.183 120.315 120.500 -0.003 0.000 2.127 75 R HA -0.143 4.196 4.340 -0.002 0.000 0.238 75 R C 1.164 177.478 176.300 0.024 0.000 1.134 75 R CA 1.454 57.556 56.100 0.004 0.000 0.975 75 R CB 0.133 30.427 30.300 -0.010 0.000 0.865 75 R HN 0.394 nan 8.270 nan 0.000 0.447 76 E N 0.490 120.706 120.200 0.026 0.000 2.076 76 E HA -0.142 4.207 4.350 -0.002 0.000 0.190 76 E C 1.778 178.420 176.600 0.071 0.000 0.979 76 E CA 0.794 57.218 56.400 0.040 0.000 0.807 76 E CB -0.164 29.553 29.700 0.029 0.000 0.761 76 E HN 0.437 nan 8.360 nan 0.000 0.454 77 E N 0.717 120.963 120.200 0.078 0.000 2.085 77 E HA -0.166 4.183 4.350 -0.002 0.000 0.194 77 E C 1.962 178.693 176.600 0.219 0.000 0.994 77 E CA 1.059 57.542 56.400 0.138 0.000 0.801 77 E CB -0.030 29.736 29.700 0.111 0.000 0.743 77 E HN 0.165 nan 8.360 nan 0.000 0.453 78 A N 1.227 124.116 122.820 0.116 0.000 1.978 78 A HA -0.208 4.111 4.320 -0.002 0.000 0.220 78 A C 2.035 179.756 177.584 0.227 0.000 1.170 78 A CA 1.257 53.360 52.037 0.110 0.000 0.636 78 A CB -0.440 18.565 19.000 0.009 0.000 0.810 78 A HN 0.138 nan 8.150 nan 0.000 0.448 79 R N -0.593 120.002 120.500 0.158 0.000 2.105 79 R HA -0.131 4.208 4.340 -0.002 0.000 0.239 79 R C 2.318 178.715 176.300 0.161 0.000 1.135 79 R CA 1.865 58.042 56.100 0.128 0.000 0.967 79 R CB -0.720 29.627 30.300 0.077 0.000 0.861 79 R HN 0.766 nan 8.270 nan 0.000 0.442 80 T N -2.171 112.508 114.554 0.207 0.000 3.098 80 T HA -0.056 4.293 4.350 -0.002 0.000 0.266 80 T C 1.280 176.046 174.700 0.111 0.000 1.145 80 T CA 0.707 62.885 62.100 0.131 0.000 1.092 80 T CB -0.173 68.757 68.868 0.103 0.000 0.908 80 T HN 0.042 nan 8.240 nan 0.000 0.526 81 F N 1.930 121.972 119.950 0.153 0.000 2.789 81 F HA 0.288 4.814 4.527 -0.002 0.000 0.300 81 F C 1.434 177.356 175.800 0.202 0.000 1.132 81 F CA -0.331 57.849 58.000 0.301 0.000 1.404 81 F CB -0.664 38.487 39.000 0.250 0.000 1.114 81 F HN 0.035 nan 8.300 nan 0.000 0.584 82 T N 0.119 114.784 114.554 0.185 0.000 2.902 82 T HA 0.349 4.698 4.350 -0.002 0.000 0.301 82 T C 1.185 175.862 174.700 -0.038 0.000 1.012 82 T CA 1.172 63.319 62.100 0.078 0.000 1.151 82 T CB 0.331 69.225 68.868 0.043 0.000 0.946 82 T HN 0.572 nan 8.240 nan 0.000 0.542 83 G N 2.461 111.252 108.800 -0.014 0.000 2.176 83 G HA2 -0.228 3.731 3.960 -0.002 0.000 0.232 83 G HA3 -0.228 3.731 3.960 -0.002 0.000 0.232 83 G C -0.113 174.737 174.900 -0.083 0.000 0.986 83 G CA -0.503 44.556 45.100 -0.068 0.000 0.643 83 G HN 0.671 nan 8.290 nan 0.000 0.522 84 Y N 2.218 122.537 120.300 0.031 0.000 2.359 84 Y HA 0.465 5.014 4.550 -0.002 0.000 0.334 84 Y C 1.082 176.995 175.900 0.021 0.000 1.058 84 Y CA -0.522 57.595 58.100 0.027 0.000 1.244 84 Y CB 0.592 39.087 38.460 0.059 0.000 1.187 84 Y HN 0.265 nan 8.280 nan 0.000 0.510 85 E N 3.898 124.217 120.200 0.198 0.000 2.360 85 E HA 0.208 4.557 4.350 -0.002 0.000 0.269 85 E C -0.735 175.880 176.600 0.026 0.000 1.022 85 E CA -0.173 56.288 56.400 0.101 0.000 0.887 85 E CB 0.853 30.612 29.700 0.097 0.000 0.990 85 E HN 0.482 nan 8.360 nan 0.000 0.426 86 I N 3.620 124.112 120.570 -0.129 0.000 2.297 86 I HA 0.152 4.321 4.170 -0.002 0.000 0.291 86 I C -0.340 175.613 176.117 -0.273 0.000 1.033 86 I CA -0.429 60.675 61.300 -0.327 0.000 1.253 86 I CB 0.504 38.034 38.000 -0.784 0.000 1.396 86 I HN 0.435 nan 8.210 nan 0.000 0.476 87 C N 6.863 126.053 119.300 -0.182 0.000 2.562 87 C HA 0.795 5.254 4.460 -0.002 0.000 0.332 87 C C -0.037 174.869 174.990 -0.141 0.000 1.201 87 C CA -0.732 58.207 59.018 -0.131 0.000 1.803 87 C CB 1.434 29.143 27.740 -0.051 0.000 2.328 87 C HN 0.750 nan 8.230 nan 0.000 0.500 88 I N -1.472 119.013 120.570 -0.142 0.000 2.894 88 I HA 0.562 4.731 4.170 -0.002 0.000 0.302 88 I C -3.102 172.974 176.117 -0.068 0.000 1.188 88 I CA -2.527 58.706 61.300 -0.112 0.000 1.014 88 I CB 1.629 39.499 38.000 -0.217 0.000 1.242 88 I HN 0.280 nan 8.210 nan 0.000 0.430 89 P HA 0.102 nan 4.420 nan 0.000 0.261 89 P C 0.341 177.632 177.300 -0.016 0.000 1.173 89 P CA 0.189 63.283 63.100 -0.011 0.000 0.760 89 P CB 0.588 32.294 31.700 0.010 0.000 0.783 90 R N 2.874 123.366 120.500 -0.013 0.000 2.159 90 R HA -0.257 4.082 4.340 -0.002 0.000 0.252 90 R C 2.199 178.502 176.300 0.005 0.000 1.144 90 R CA 2.709 58.804 56.100 -0.008 0.000 0.961 90 R CB -0.785 29.513 30.300 -0.004 0.000 0.877 90 R HN 0.629 nan 8.270 nan 0.000 0.444 91 S N 0.023 115.729 115.700 0.011 0.000 2.440 91 S HA -0.159 4.310 4.470 -0.002 0.000 0.238 91 S C 1.351 175.971 174.600 0.034 0.000 1.010 91 S CA 1.388 59.599 58.200 0.019 0.000 0.972 91 S CB -0.203 63.008 63.200 0.017 0.000 0.774 91 S HN 0.455 nan 8.310 nan 0.000 0.501 92 E N 0.637 120.867 120.200 0.049 0.000 2.502 92 E HA 0.210 4.559 4.350 -0.002 0.000 0.194 92 E C -0.102 176.583 176.600 0.141 0.000 1.062 92 E CA -0.119 56.340 56.400 0.099 0.000 0.867 92 E CB -0.103 29.680 29.700 0.137 0.000 0.888 92 E HN 0.588 nan 8.360 nan 0.000 0.510 93 L N 2.047 123.322 121.223 0.087 0.000 2.418 93 L HA 0.220 4.559 4.340 -0.002 0.000 0.265 93 L C -1.958 174.942 176.870 0.051 0.000 1.143 93 L CA -2.153 52.744 54.840 0.095 0.000 0.809 93 L CB -0.244 41.845 42.059 0.051 0.000 1.124 93 L HN -0.185 nan 8.230 nan 0.000 0.456 94 P HA 0.179 nan 4.420 nan 0.000 0.262 94 P C -0.521 176.764 177.300 -0.025 0.000 1.182 94 P CA 0.346 63.428 63.100 -0.030 0.000 0.761 94 P CB 0.584 32.231 31.700 -0.087 0.000 0.795 102 Y N -0.036 120.388 120.300 0.206 0.000 2.320 102 Y HA 0.147 4.695 4.550 -0.004 0.000 0.324 102 Y C 0.663 176.706 175.900 0.238 0.000 1.190 102 Y CA -0.918 57.292 58.100 0.182 0.000 1.215 102 Y CB 0.534 39.126 38.460 0.219 0.000 1.221 102 Y HN 0.755 nan 8.280 nan 0.000 0.486 103 W N 1.941 123.361 121.300 0.199 0.000 2.321 103 W HA -0.249 4.414 4.660 0.005 0.000 0.306 103 W C 2.706 179.275 176.519 0.083 0.000 1.217 103 W CA 2.314 59.703 57.345 0.074 0.000 1.257 103 W CB -0.863 28.644 29.460 0.078 0.000 1.145 103 W HN 0.824 nan 8.180 nan 0.000 0.509 104 H N -0.297 118.968 119.070 0.325 0.000 2.387 104 H HA -0.132 4.423 4.556 -0.002 0.000 0.299 104 H C 1.582 176.998 175.328 0.145 0.000 1.090 104 H CA 1.825 57.978 56.048 0.175 0.000 1.332 104 H CB -0.738 29.077 29.762 0.089 0.000 1.386 104 H HN 0.242 nan 8.280 nan 0.000 0.516 105 Q N 0.556 120.132 119.800 -0.374 0.000 2.170 105 Q HA -0.039 4.300 4.340 -0.002 0.000 0.203 105 Q C 2.721 178.648 176.000 -0.122 0.000 0.976 105 Q CA 1.296 56.925 55.803 -0.289 0.000 0.858 105 Q CB 0.156 28.832 28.738 -0.104 0.000 0.907 105 Q HN 0.510 nan 8.270 nan 0.000 0.433 106 L N 0.380 121.549 121.223 -0.090 0.000 2.240 106 L HA -0.022 4.317 4.340 -0.002 0.000 0.211 106 L C 0.570 177.387 176.870 -0.087 0.000 1.106 106 L CA 0.184 54.950 54.840 -0.124 0.000 0.793 106 L CB -0.149 41.809 42.059 -0.168 0.000 0.927 106 L HN 0.128 nan 8.230 nan 0.000 0.446 107 E N 0.400 120.573 120.200 -0.045 0.000 2.480 107 E HA 0.111 4.460 4.350 -0.002 0.000 0.258 107 E C 1.048 177.639 176.600 -0.014 0.000 0.984 107 E CA 0.782 57.172 56.400 -0.017 0.000 0.930 107 E CB 0.305 30.030 29.700 0.042 0.000 0.936 107 E HN 0.340 nan 8.360 nan 0.000 0.466 108 G N 2.998 111.786 108.800 -0.019 0.000 2.195 108 G HA2 -0.290 3.669 3.960 -0.002 0.000 0.246 108 G HA3 -0.290 3.669 3.960 -0.002 0.000 0.246 108 G C 0.238 175.123 174.900 -0.025 0.000 0.984 108 G CA -0.273 44.819 45.100 -0.013 0.000 0.633 108 G HN 0.434 nan 8.290 nan 0.000 0.525 109 L N 0.912 122.109 121.223 -0.043 0.000 2.416 109 L HA 0.304 4.643 4.340 -0.002 0.000 0.272 109 L C 0.925 177.769 176.870 -0.043 0.000 1.161 109 L CA -0.146 54.666 54.840 -0.048 0.000 0.845 109 L CB 0.609 42.626 42.059 -0.070 0.000 1.119 109 L HN 0.100 nan 8.230 nan 0.000 0.464 110 K N 2.183 122.564 120.400 -0.032 0.000 2.298 110 K HA 0.308 4.627 4.320 -0.002 0.000 0.280 110 K C -0.813 175.768 176.600 -0.031 0.000 1.032 110 K CA -0.372 55.899 56.287 -0.026 0.000 0.958 110 K CB 1.190 33.680 32.500 -0.016 0.000 0.978 110 K HN 0.252 nan 8.250 nan 0.000 0.472 111 V N 5.610 125.505 119.914 -0.030 0.000 2.347 111 V HA 0.389 4.508 4.120 -0.002 0.000 0.280 111 V C -0.270 175.818 176.094 -0.009 0.000 1.021 111 V CA -0.649 61.632 62.300 -0.031 0.000 0.847 111 V CB 0.736 32.527 31.823 -0.052 0.000 0.990 111 V HN 0.603 nan 8.190 nan 0.000 0.444 112 I N 4.730 125.300 120.570 0.000 0.000 2.499 112 I HA 0.414 4.583 4.170 -0.002 0.000 0.288 112 I C -0.484 175.651 176.117 0.030 0.000 1.048 112 I CA -0.697 60.612 61.300 0.015 0.000 1.062 112 I CB 2.237 40.242 38.000 0.008 0.000 1.238 112 I HN 0.691 nan 8.210 nan 0.000 0.426 113 D N 4.048 124.477 120.400 0.049 0.000 2.423 113 D HA 0.144 4.783 4.640 -0.002 0.000 0.255 113 D C 0.796 177.126 176.300 0.050 0.000 1.174 113 D CA -0.403 53.639 54.000 0.070 0.000 1.008 113 D CB 0.639 41.499 40.800 0.101 0.000 1.101 113 D HN 0.451 nan 8.370 nan 0.000 0.516 114 Q N 0.301 120.132 119.800 0.052 0.000 2.156 114 Q HA -0.075 4.264 4.340 -0.002 0.000 0.211 114 Q C 1.995 178.013 176.000 0.030 0.000 0.995 114 Q CA 2.278 58.102 55.803 0.036 0.000 0.877 114 Q CB -0.839 27.919 28.738 0.034 0.000 0.920 114 Q HN 0.739 nan 8.270 nan 0.000 0.416 115 G N -1.665 107.154 108.800 0.031 0.000 3.088 115 G HA2 0.241 4.200 3.960 -0.002 0.000 0.212 115 G HA3 0.241 4.200 3.960 -0.002 0.000 0.212 115 G C 0.801 175.716 174.900 0.024 0.000 1.173 115 G CA 0.392 45.508 45.100 0.026 0.000 0.779 115 G HN 0.489 nan 8.290 nan 0.000 0.540 116 R N -1.146 119.369 120.500 0.024 0.000 3.728 116 R HA -0.205 4.134 4.340 -0.002 0.000 0.478 116 R C 0.659 176.972 176.300 0.021 0.000 0.932 116 R CA 1.547 57.659 56.100 0.020 0.000 1.317 116 R CB -2.711 27.599 30.300 0.016 0.000 1.987 116 R HN 0.604 nan 8.270 nan 0.000 0.509 117 Q N -0.147 119.669 119.800 0.027 0.000 2.311 117 Q HA 0.517 4.856 4.340 -0.002 0.000 0.272 117 Q C 0.169 176.186 176.000 0.029 0.000 1.012 117 Q CA -0.291 55.529 55.803 0.028 0.000 0.891 117 Q CB 1.080 29.840 28.738 0.036 0.000 1.201 117 Q HN 0.510 nan 8.270 nan 0.000 0.391 118 L N 4.375 125.611 121.223 0.021 0.000 2.325 118 L HA 0.079 4.418 4.340 -0.002 0.000 0.284 118 L C 0.169 177.051 176.870 0.020 0.000 1.089 118 L CA 0.616 55.465 54.840 0.016 0.000 0.836 118 L CB 0.275 42.339 42.059 0.009 0.000 1.184 118 L HN 0.742 nan 8.230 nan 0.000 0.444 119 L N 5.039 126.275 121.223 0.022 0.000 2.341 119 L HA 0.392 4.731 4.340 -0.002 0.000 0.214 119 L C 1.184 178.057 176.870 0.004 0.000 1.115 119 L CA 0.543 55.398 54.840 0.025 0.000 0.820 119 L CB -0.752 41.328 42.059 0.035 0.000 0.944 119 L HN 0.901 nan 8.230 nan 0.000 0.452 120 G N -0.310 108.486 108.800 -0.007 0.000 2.339 120 G HA2 0.185 4.144 3.960 -0.002 0.000 0.275 120 G HA3 0.185 4.144 3.960 -0.002 0.000 0.275 120 G C -1.416 173.468 174.900 -0.027 0.000 1.323 120 G CA -0.285 44.805 45.100 -0.016 0.000 0.927 120 G HN -0.065 nan 8.290 nan 0.000 0.486 121 V N -1.611 118.284 119.914 -0.032 0.000 2.715 121 V HA 0.810 4.929 4.120 -0.002 0.000 0.310 121 V C 0.591 176.650 176.094 -0.058 0.000 1.054 121 V CA -1.229 61.048 62.300 -0.038 0.000 0.928 121 V CB 1.626 33.434 31.823 -0.024 0.000 1.007 121 V HN 0.854 nan 8.190 nan 0.000 0.437 122 I N 2.588 123.115 120.570 -0.072 0.000 2.517 122 I HA 0.105 4.274 4.170 -0.002 0.000 0.285 122 I C 1.131 177.206 176.117 -0.070 0.000 1.106 122 I CA 0.492 61.731 61.300 -0.102 0.000 1.402 122 I CB 0.677 38.605 38.000 -0.120 0.000 1.399 122 I HN 0.953 nan 8.210 nan 0.000 0.535 123 D N 5.064 125.419 120.400 -0.074 0.000 2.197 123 D HA -0.018 4.621 4.640 -0.002 0.000 0.212 123 D C 0.344 176.705 176.300 0.101 0.000 0.963 123 D CA 1.011 55.026 54.000 0.025 0.000 0.864 123 D CB 0.437 41.280 40.800 0.072 0.000 1.009 123 D HN 0.676 nan 8.370 nan 0.000 0.479 124 H N -2.561 116.427 119.070 -0.138 0.000 2.887 124 H HA 0.379 4.933 4.556 -0.002 0.000 0.290 124 H C -1.697 173.424 175.328 -0.345 0.000 1.429 124 H CA -0.921 55.008 56.048 -0.199 0.000 1.137 124 H CB 0.037 29.718 29.762 -0.136 0.000 1.824 124 H HN -0.037 nan 8.280 nan 0.000 0.520 125 L N 0.612 121.513 121.223 -0.536 0.000 2.333 125 L HA 0.540 4.879 4.340 -0.002 0.000 0.269 125 L C -0.473 175.876 176.870 -0.869 0.000 1.010 125 L CA -0.604 53.668 54.840 -0.947 0.000 0.818 125 L CB 1.938 42.964 42.059 -1.722 0.000 1.306 125 L HN 0.450 nan 8.230 nan 0.000 0.430 126 L N 1.210 122.097 121.223 -0.559 0.000 2.365 126 L HA 0.527 4.866 4.340 -0.002 0.000 0.273 126 L C -0.308 176.598 176.870 0.060 0.000 1.000 126 L CA -0.614 54.124 54.840 -0.170 0.000 0.819 126 L CB 1.976 43.991 42.059 -0.074 0.000 1.284 126 L HN 0.564 nan 8.230 nan 0.000 0.418 127 E N 0.790 121.189 120.200 0.330 0.000 2.259 127 E HA 0.204 4.553 4.350 -0.002 0.000 0.281 127 E C 0.051 176.756 176.600 0.174 0.000 1.027 127 E CA -0.086 56.519 56.400 0.341 0.000 0.838 127 E CB 1.230 31.154 29.700 0.373 0.000 1.066 127 E HN 0.733 nan 8.360 nan 0.000 0.401 128 T N 0.415 115.050 114.554 0.135 0.000 3.058 128 T HA 0.296 4.645 4.350 -0.002 0.000 0.278 128 T C 1.203 175.950 174.700 0.077 0.000 0.974 128 T CA 0.418 62.572 62.100 0.091 0.000 0.893 128 T CB 0.538 69.451 68.868 0.075 0.000 1.138 128 T HN 0.687 nan 8.240 nan 0.000 0.529 129 G N 0.972 109.821 108.800 0.081 0.000 2.212 129 G HA2 -0.019 3.940 3.960 -0.002 0.000 0.266 129 G HA3 -0.019 3.940 3.960 -0.002 0.000 0.266 129 G C 0.485 175.420 174.900 0.059 0.000 0.978 129 G CA 0.331 45.469 45.100 0.062 0.000 0.632 129 G HN 1.314 nan 8.290 nan 0.000 0.537 130 A N -0.400 122.462 122.820 0.069 0.000 3.389 130 A HA 0.733 5.052 4.320 -0.002 0.000 0.179 130 A C 0.333 177.970 177.584 0.088 0.000 0.848 130 A CA 0.251 52.327 52.037 0.066 0.000 1.090 130 A CB -0.043 18.990 19.000 0.055 0.000 1.808 130 A HN 0.320 nan 8.150 nan 0.000 0.715 131 N N 2.063 120.816 118.700 0.088 0.000 2.479 131 N HA 0.130 4.869 4.740 -0.002 0.000 0.257 131 N C -1.085 174.502 175.510 0.129 0.000 1.232 131 N CA 0.056 53.177 53.050 0.119 0.000 0.920 131 N CB 0.153 38.701 38.487 0.101 0.000 1.105 131 N HN 0.440 nan 8.380 nan 0.000 0.444 132 D N 0.547 121.054 120.400 0.178 0.000 2.399 132 D HA 0.138 4.777 4.640 -0.002 0.000 0.241 132 D C 0.397 176.726 176.300 0.048 0.000 1.133 132 D CA 0.098 54.183 54.000 0.142 0.000 0.890 132 D CB 1.122 42.037 40.800 0.191 0.000 1.201 132 D HN 0.023 nan 8.370 nan 0.000 0.432 136 V N 3.988 123.789 119.914 -0.190 0.000 2.333 136 V HA 0.724 4.843 4.120 -0.002 0.000 0.274 136 V C 0.583 176.627 176.094 -0.084 0.000 1.028 136 V CA -0.175 62.046 62.300 -0.131 0.000 0.851 136 V CB 1.414 33.160 31.823 -0.129 0.000 1.000 136 V HN 0.965 nan 8.190 nan 0.000 0.456 137 K N 7.618 127.981 120.400 -0.061 0.000 2.130 137 K HA 0.743 5.062 4.320 -0.002 0.000 0.268 137 K C -2.678 173.910 176.600 -0.021 0.000 0.983 137 K CA -1.989 54.279 56.287 -0.032 0.000 0.893 137 K CB 0.917 33.409 32.500 -0.014 0.000 1.066 137 K HN 0.557 nan 8.250 nan 0.000 0.450 138 P HA 0.345 nan 4.420 nan 0.000 0.274 138 P C -0.256 177.042 177.300 -0.004 0.000 1.231 138 P CA -0.315 62.782 63.100 -0.005 0.000 0.790 138 P CB 0.425 32.125 31.700 -0.001 0.000 0.951 139 C N -1.085 118.214 119.300 -0.002 0.000 2.973 139 C HA 0.792 5.251 4.460 -0.002 0.000 0.329 139 C C 2.065 177.056 174.990 0.001 0.000 1.327 139 C CA -0.159 58.858 59.018 -0.001 0.000 1.632 139 C CB 0.679 28.418 27.740 -0.002 0.000 2.098 139 C HN 0.612 nan 8.230 nan 0.000 0.469 140 A N 0.364 123.185 122.820 0.002 0.000 2.032 140 A HA 0.139 4.458 4.320 -0.002 0.000 0.221 140 A C 1.951 179.536 177.584 0.003 0.000 1.165 140 A CA 2.416 54.455 52.037 0.002 0.000 0.645 140 A CB -1.269 17.733 19.000 0.002 0.000 0.807 140 A HN 1.643 nan 8.150 nan 0.000 0.453 141 G N -1.236 107.566 108.800 0.003 0.000 3.088 141 G HA2 0.268 4.227 3.960 -0.002 0.000 0.217 141 G HA3 0.268 4.227 3.960 -0.002 0.000 0.217 141 G C 0.732 175.635 174.900 0.005 0.000 1.159 141 G CA 0.734 45.836 45.100 0.004 0.000 0.760 141 G HN 0.547 nan 8.290 nan 0.000 0.550 142 S N -0.005 115.698 115.700 0.005 0.000 2.563 142 S HA 0.017 4.486 4.470 -0.002 0.000 0.284 142 S C 1.746 176.352 174.600 0.011 0.000 1.331 142 S CA -0.458 57.746 58.200 0.007 0.000 1.047 142 S CB 0.619 63.823 63.200 0.005 0.000 0.859 142 S HN 0.172 nan 8.310 nan 0.000 0.514 143 L N 3.143 124.375 121.223 0.016 0.000 2.051 143 L HA -0.037 4.302 4.340 -0.002 0.000 0.214 143 L C 0.769 177.649 176.870 0.016 0.000 1.076 143 L CA 2.772 57.623 54.840 0.018 0.000 0.758 143 L CB -0.585 41.490 42.059 0.027 0.000 0.890 143 L HN 1.001 nan 8.230 nan 0.000 0.433 144 D N -4.643 115.767 120.400 0.016 0.000 3.561 144 D HA 0.194 4.833 4.640 -0.002 0.000 0.302 144 D C -0.143 176.162 176.300 0.009 0.000 1.417 144 D CA -0.263 53.745 54.000 0.012 0.000 0.994 144 D CB -0.332 40.476 40.800 0.015 0.000 1.358 144 D HN -0.192 nan 8.370 nan 0.000 0.626 145 D N -1.560 118.845 120.400 0.007 0.000 2.433 145 D HA 0.229 4.868 4.640 -0.002 0.000 0.211 145 D C -0.236 176.065 176.300 0.002 0.000 1.114 145 D CA -0.111 53.892 54.000 0.004 0.000 0.837 145 D CB 0.527 41.328 40.800 0.002 0.000 0.984 145 D HN 0.114 nan 8.370 nan 0.000 0.505 146 R N 1.266 121.769 120.500 0.005 0.000 2.297 146 R HA 0.257 4.596 4.340 -0.002 0.000 0.308 146 R C 0.402 176.703 176.300 0.001 0.000 1.029 146 R CA -0.411 55.691 56.100 0.004 0.000 0.929 146 R CB 1.790 32.096 30.300 0.011 0.000 1.046 146 R HN 0.095 nan 8.270 nan 0.000 0.461 147 E N 3.537 123.732 120.200 -0.008 0.000 2.366 147 E HA 0.120 4.469 4.350 -0.002 0.000 0.266 147 E C -0.644 175.946 176.600 -0.017 0.000 1.051 147 E CA -0.149 56.239 56.400 -0.020 0.000 0.884 147 E CB 0.851 30.535 29.700 -0.026 0.000 1.006 147 E HN 0.390 nan 8.360 nan 0.000 0.417 148 R N 2.806 123.285 120.500 -0.036 0.000 2.837 148 R HA 0.536 4.875 4.340 -0.002 0.000 0.271 148 R C -1.078 175.161 176.300 -0.102 0.000 0.993 148 R CA -0.932 55.152 56.100 -0.026 0.000 0.931 148 R CB 1.449 31.754 30.300 0.007 0.000 1.206 148 R HN 0.458 nan 8.270 nan 0.000 0.474 149 L N 2.836 124.000 121.223 -0.098 0.000 2.415 149 L HA 0.409 4.748 4.340 -0.002 0.000 0.268 149 L C -1.408 175.285 176.870 -0.295 0.000 0.984 149 L CA -0.560 54.185 54.840 -0.159 0.000 0.853 149 L CB 1.392 43.410 42.059 -0.068 0.000 1.215 149 L HN 0.210 nan 8.230 nan 0.000 0.419 150 L N 5.436 126.386 121.223 -0.455 0.000 2.325 150 L HA 0.663 5.002 4.340 -0.002 0.000 0.278 150 L C -2.063 174.565 176.870 -0.403 0.000 1.023 150 L CA -1.565 52.819 54.840 -0.761 0.000 0.811 150 L CB 1.303 42.865 42.059 -0.828 0.000 1.249 150 L HN 0.283 nan 8.230 nan 0.000 0.431 151 P HA 0.027 nan 4.420 nan 0.000 0.280 151 P C -1.161 176.103 177.300 -0.060 0.000 1.244 151 P CA -0.241 62.796 63.100 -0.105 0.000 0.784 151 P CB 0.361 32.047 31.700 -0.023 0.000 0.913 152 Y N 4.239 124.489 120.300 -0.085 0.000 2.632 152 Y HA 0.293 4.842 4.550 -0.002 0.000 0.336 152 Y C 0.053 175.955 175.900 0.004 0.000 1.237 152 Y CA 0.395 58.466 58.100 -0.049 0.000 1.595 152 Y CB -0.432 38.011 38.460 -0.027 0.000 1.508 152 Y HN 0.408 nan 8.280 nan 0.000 0.480 153 T N -0.738 113.660 114.554 -0.260 0.000 2.864 153 T HA 0.437 4.786 4.350 -0.002 0.000 0.299 153 T C 0.965 175.542 174.700 -0.204 0.000 1.166 153 T CA -0.468 61.516 62.100 -0.193 0.000 1.007 153 T CB 1.162 69.999 68.868 -0.052 0.000 1.219 153 T HN 0.354 nan 8.240 nan 0.000 0.506 154 G N -0.593 108.132 108.800 -0.124 0.000 2.484 154 G HA2 -0.106 3.853 3.960 -0.002 0.000 0.218 154 G HA3 -0.106 3.853 3.960 -0.002 0.000 0.218 154 G C 1.140 176.024 174.900 -0.026 0.000 1.130 154 G CA 0.810 45.866 45.100 -0.072 0.000 0.784 154 G HN 0.850 nan 8.290 nan 0.000 0.543 155 Q N -0.758 119.037 119.800 -0.009 0.000 2.226 155 Q HA -0.111 4.228 4.340 -0.002 0.000 0.204 155 Q C 2.279 178.303 176.000 0.039 0.000 0.975 155 Q CA 1.487 57.299 55.803 0.014 0.000 0.866 155 Q CB -0.230 28.519 28.738 0.018 0.000 0.915 155 Q HN 0.493 nan 8.270 nan 0.000 0.440 156 C N -1.236 118.079 119.300 0.024 0.000 2.393 156 C HA 0.301 4.760 4.460 -0.002 0.000 0.332 156 C C 0.675 175.658 174.990 -0.012 0.000 1.423 156 C CA -0.326 58.726 59.018 0.057 0.000 2.097 156 C CB 0.152 27.907 27.740 0.025 0.000 2.274 156 C HN 0.183 nan 8.230 nan 0.000 0.570 157 V N 4.002 123.855 119.914 -0.100 0.000 2.389 157 V HA 0.205 4.324 4.120 -0.002 0.000 0.264 157 V C 0.802 176.850 176.094 -0.078 0.000 1.049 157 V CA 0.373 62.602 62.300 -0.120 0.000 0.932 157 V CB 1.013 32.685 31.823 -0.252 0.000 1.011 157 V HN 0.507 nan 8.190 nan 0.000 0.475 158 L N 2.883 124.084 121.223 -0.036 0.000 2.253 158 L HA 0.239 4.578 4.340 -0.002 0.000 0.205 158 L C 0.643 177.505 176.870 -0.013 0.000 1.078 158 L CA 0.736 55.566 54.840 -0.017 0.000 0.805 158 L CB 0.129 42.186 42.059 -0.003 0.000 0.963 158 L HN 0.626 nan 8.230 nan 0.000 0.459 159 S N -0.392 115.298 115.700 -0.017 0.000 2.535 159 S HA 0.579 5.048 4.470 -0.002 0.000 0.272 159 S C -0.740 173.848 174.600 -0.020 0.000 1.149 159 S CA -0.490 57.706 58.200 -0.007 0.000 0.888 159 S CB 2.677 65.873 63.200 -0.006 0.000 1.110 159 S HN 0.000 nan 8.310 nan 0.000 0.463 160 I N 2.253 122.813 120.570 -0.015 0.000 2.447 160 I HA 0.379 4.548 4.170 -0.002 0.000 0.287 160 I C -1.141 174.961 176.117 -0.025 0.000 1.023 160 I CA -0.406 60.858 61.300 -0.060 0.000 1.083 160 I CB 1.734 39.629 38.000 -0.176 0.000 1.245 160 I HN 0.518 nan 8.210 nan 0.000 0.434 161 D N 7.308 127.691 120.400 -0.028 0.000 2.464 161 D HA 0.302 4.941 4.640 -0.002 0.000 0.243 161 D C 0.746 177.038 176.300 -0.013 0.000 1.104 161 D CA -0.335 53.661 54.000 -0.005 0.000 0.883 161 D CB 1.435 42.233 40.800 -0.003 0.000 1.050 161 D HN 0.454 nan 8.370 nan 0.000 0.524 162 L N 2.527 123.750 121.223 0.001 0.000 2.056 162 L HA -0.101 4.238 4.340 -0.002 0.000 0.207 162 L C 2.553 179.427 176.870 0.007 0.000 1.078 162 L CA 1.206 56.045 54.840 -0.002 0.000 0.749 162 L CB -0.315 41.763 42.059 0.031 0.000 0.901 162 L HN 0.388 nan 8.230 nan 0.000 0.433 163 A N 0.215 123.045 122.820 0.017 0.000 1.902 163 A HA -0.154 4.165 4.320 -0.002 0.000 0.217 163 A C 2.437 180.025 177.584 0.007 0.000 1.181 163 A CA 1.806 53.852 52.037 0.015 0.000 0.623 163 A CB -0.636 18.374 19.000 0.017 0.000 0.818 163 A HN 0.401 nan 8.150 nan 0.000 0.443 164 A N -1.891 120.931 122.820 0.003 0.000 2.119 164 A HA 0.389 4.708 4.320 -0.002 0.000 0.216 164 A C 1.848 179.429 177.584 -0.005 0.000 1.152 164 A CA 1.291 53.328 52.037 -0.001 0.000 0.708 164 A CB -0.941 18.058 19.000 -0.002 0.000 0.805 164 A HN 1.968 nan 8.150 nan 0.000 0.460 165 G N -0.771 108.023 108.800 -0.010 0.000 2.198 165 G HA2 -0.215 3.744 3.960 -0.002 0.000 0.257 165 G HA3 -0.215 3.744 3.960 -0.002 0.000 0.257 165 G C -0.142 174.744 174.900 -0.023 0.000 1.042 165 G CA 0.638 45.728 45.100 -0.016 0.000 0.791 165 G HN 0.628 nan 8.290 nan 0.000 0.502 169 V N -0.185 119.739 119.914 0.017 0.000 3.040 169 V HA 0.773 4.892 4.120 -0.002 0.000 0.312 169 V C -1.177 174.968 176.094 0.085 0.000 1.115 169 V CA -0.775 61.548 62.300 0.038 0.000 0.998 169 V CB 2.283 34.124 31.823 0.030 0.000 1.042 169 V HN 0.787 nan 8.190 nan 0.000 0.433 170 D N 2.865 123.335 120.400 0.117 0.000 2.414 170 D HA 0.463 5.102 4.640 -0.002 0.000 0.232 170 D C -1.213 175.252 176.300 0.276 0.000 1.070 170 D CA -0.130 53.951 54.000 0.136 0.000 0.839 170 D CB 0.924 41.771 40.800 0.079 0.000 1.079 170 D HN 0.796 nan 8.370 nan 0.000 0.521 171 W N 3.856 125.146 121.300 -0.016 0.000 3.571 171 W HA 0.154 4.814 4.660 -0.001 0.000 0.294 171 W C -1.594 174.933 176.519 0.013 0.000 1.257 171 W CA -0.680 56.660 57.345 -0.008 0.000 1.206 171 W CB 1.764 31.229 29.460 0.007 0.000 1.325 171 W HN 0.218 nan 8.180 nan 0.000 0.546 172 D N 2.962 123.056 120.400 -0.510 0.000 2.316 172 D HA 0.389 5.028 4.640 -0.002 0.000 0.245 172 D C 0.900 177.151 176.300 -0.082 0.000 1.171 172 D CA 0.438 54.281 54.000 -0.262 0.000 0.856 172 D CB 1.814 42.421 40.800 -0.323 0.000 1.090 172 D HN 0.388 nan 8.370 nan 0.000 0.476 173 A N 4.224 127.084 122.820 0.066 0.000 2.015 173 A HA -0.140 4.179 4.320 -0.002 0.000 0.219 173 A C 1.615 179.260 177.584 0.102 0.000 1.163 173 A CA 0.948 53.071 52.037 0.143 0.000 0.646 173 A CB -0.084 18.982 19.000 0.109 0.000 0.806 173 A HN 0.583 nan 8.150 nan 0.000 0.448 174 D N -0.956 119.477 120.400 0.054 0.000 2.218 174 D HA -0.045 4.594 4.640 -0.002 0.000 0.204 174 D C 0.839 177.170 176.300 0.051 0.000 0.976 174 D CA 0.332 54.356 54.000 0.040 0.000 0.853 174 D CB -0.339 40.475 40.800 0.022 0.000 0.939 174 D HN 0.423 nan 8.370 nan 0.000 0.481 175 F N 0.000 119.901 119.950 -0.082 0.000 2.286 175 F HA 0.000 4.526 4.527 -0.002 0.000 0.279 175 F CA 0.000 57.949 58.000 -0.085 0.000 1.383 175 F CB 0.000 38.837 39.000 -0.272 0.000 1.145 175 F HN 0.000 nan 8.300 nan 0.000 0.574