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 3g7g_1_E DATA FIRST_RESID 8 DATA SEQUENCE EMNYEEVFSI TITVDKPILI GQDDIVGRRQ LIPIISGKVS GNNFNGKVLP DATA SEQUENCE GGIDSQIVRP DGKCELSARY AIRLDDGAAI YIENNGIRTV PXXXXXXXXX DATA SEQUENCE XXXXXPNAYY FRTIPTFETY SPKYKWMMNH IFVCCASRLX XNVLLKFYKI DATA SEQUENCE S 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 8 E HA 0.000 nan 4.350 nan 0.000 0.291 8 E C 0.000 176.607 176.600 0.012 0.000 1.382 8 E CA 0.000 56.402 56.400 0.004 0.000 0.976 8 E CB 0.000 29.704 29.700 0.006 0.000 0.812 9 M N 2.540 122.157 119.600 0.028 0.000 2.080 9 M HA 0.293 4.769 4.480 -0.006 0.000 0.350 9 M C -0.952 175.384 176.300 0.060 0.000 1.173 9 M CA -0.074 55.258 55.300 0.053 0.000 1.052 9 M CB 0.458 33.103 32.600 0.076 0.000 1.577 9 M HN -0.152 nan 8.290 nan 0.000 0.455 10 N N 4.514 123.233 118.700 0.033 0.000 2.430 10 N HA 0.579 5.315 4.740 -0.006 0.000 0.298 10 N C -1.610 173.937 175.510 0.062 0.000 1.130 10 N CA -0.175 52.849 53.050 -0.043 0.000 0.894 10 N CB 1.832 40.273 38.487 -0.075 0.000 1.209 10 N HN 0.640 nan 8.380 nan 0.000 0.503 11 Y N -1.870 118.433 120.300 0.005 0.000 2.656 11 Y HA 0.507 5.053 4.550 -0.007 0.000 0.334 11 Y C -1.230 174.713 175.900 0.071 0.000 1.179 11 Y CA -1.257 56.863 58.100 0.034 0.000 1.050 11 Y CB 1.012 39.490 38.460 0.030 0.000 1.308 11 Y HN 0.524 nan 8.280 nan 0.000 0.456 12 E N 0.567 120.961 120.200 0.324 0.000 2.292 12 E HA 0.326 4.673 4.350 -0.006 0.000 0.272 12 E C -1.554 175.257 176.600 0.350 0.000 0.881 12 E CA -0.983 55.567 56.400 0.250 0.000 0.754 12 E CB 2.380 32.117 29.700 0.062 0.000 1.201 12 E HN 0.741 nan 8.360 nan 0.000 0.425 13 E N 2.933 123.320 120.200 0.311 0.000 2.265 13 E HA 0.059 4.405 4.350 -0.006 0.000 0.272 13 E C 0.624 177.219 176.600 -0.010 0.000 1.067 13 E CA -0.067 56.329 56.400 -0.006 0.000 0.900 13 E CB 1.088 30.769 29.700 -0.032 0.000 1.017 13 E HN 0.580 nan 8.360 nan 0.000 0.431 14 V N 2.788 122.681 119.914 -0.035 0.000 3.048 14 V HA 0.314 4.431 4.120 -0.006 0.000 0.241 14 V C 0.263 176.428 176.094 0.118 0.000 1.129 14 V CA 0.397 62.745 62.300 0.080 0.000 1.128 14 V CB -0.614 31.367 31.823 0.262 0.000 0.849 14 V HN 0.565 nan 8.190 nan 0.000 0.475 15 F N -1.865 117.985 119.950 -0.167 0.000 2.817 15 F HA 0.859 5.383 4.527 -0.005 0.000 0.317 15 F C -0.924 174.885 175.800 0.015 0.000 1.168 15 F CA -0.827 57.101 58.000 -0.120 0.000 0.911 15 F CB 0.989 39.826 39.000 -0.272 0.000 1.337 15 F HN -0.186 nan 8.300 nan 0.000 0.464 16 S N 0.836 116.664 115.700 0.212 0.000 2.570 16 S HA 0.818 5.284 4.470 -0.006 0.000 0.286 16 S C -1.176 173.618 174.600 0.322 0.000 1.099 16 S CA -0.737 57.570 58.200 0.177 0.000 0.913 16 S CB 1.842 65.095 63.200 0.089 0.000 1.085 16 S HN 0.574 nan 8.310 nan 0.000 0.480 17 I N 1.808 122.563 120.570 0.308 0.000 2.466 17 I HA 0.336 4.503 4.170 -0.006 0.000 0.289 17 I C -0.592 175.611 176.117 0.143 0.000 1.026 17 I CA -0.500 60.959 61.300 0.265 0.000 1.078 17 I CB 2.256 40.472 38.000 0.361 0.000 1.249 17 I HN 0.412 nan 8.210 nan 0.000 0.429 18 T N 6.938 121.549 114.554 0.096 0.000 2.743 18 T HA 0.574 4.920 4.350 -0.006 0.000 0.292 18 T C -0.149 174.570 174.700 0.031 0.000 0.972 18 T CA -0.176 61.954 62.100 0.050 0.000 0.967 18 T CB 0.743 69.637 68.868 0.042 0.000 0.926 18 T HN 0.274 nan 8.240 nan 0.000 0.459 19 I N 2.705 123.278 120.570 0.005 0.000 2.441 19 I HA 0.315 4.481 4.170 -0.006 0.000 0.295 19 I C 0.310 176.413 176.117 -0.022 0.000 0.994 19 I CA -0.557 60.725 61.300 -0.030 0.000 1.144 19 I CB 1.888 39.835 38.000 -0.089 0.000 1.314 19 I HN 0.484 nan 8.210 nan 0.000 0.445 20 T N 6.012 120.552 114.554 -0.023 0.000 2.749 20 T HA 0.461 4.808 4.350 -0.006 0.000 0.287 20 T C -0.260 174.426 174.700 -0.024 0.000 0.970 20 T CA -0.522 61.569 62.100 -0.015 0.000 0.980 20 T CB 1.124 69.989 68.868 -0.006 0.000 0.924 20 T HN 0.378 nan 8.240 nan 0.000 0.456 21 V N 0.664 120.567 119.914 -0.019 0.000 2.769 21 V HA 0.688 4.804 4.120 -0.006 0.000 0.312 21 V C -0.103 175.985 176.094 -0.011 0.000 1.058 21 V CA -1.045 61.242 62.300 -0.021 0.000 0.952 21 V CB 1.860 33.670 31.823 -0.022 0.000 1.019 21 V HN 0.588 nan 8.190 nan 0.000 0.445 22 D N 1.226 121.620 120.400 -0.009 0.000 2.423 22 D HA 0.313 4.949 4.640 -0.006 0.000 0.255 22 D C 0.006 176.305 176.300 -0.002 0.000 1.174 22 D CA -0.417 53.580 54.000 -0.004 0.000 1.008 22 D CB 1.155 41.953 40.800 -0.002 0.000 1.101 22 D HN 0.660 nan 8.370 nan 0.000 0.516 23 K N 1.017 121.417 120.400 0.000 0.000 2.382 23 K HA 0.185 4.501 4.320 -0.006 0.000 0.275 23 K C -2.106 174.494 176.600 0.000 0.000 1.009 23 K CA -1.041 55.246 56.287 0.001 0.000 0.970 23 K CB 0.227 32.729 32.500 0.003 0.000 0.934 23 K HN 0.241 nan 8.250 nan 0.000 0.479 24 P HA -0.015 nan 4.420 nan 0.000 0.266 24 P C -0.578 176.723 177.300 0.001 0.000 1.195 24 P CA 0.279 63.378 63.100 -0.001 0.000 0.768 24 P CB 0.349 32.047 31.700 -0.003 0.000 0.838 25 I N 3.387 123.959 120.570 0.003 0.000 2.281 25 I HA 0.080 4.247 4.170 -0.006 0.000 0.293 25 I C 0.376 176.496 176.117 0.004 0.000 1.085 25 I CA -0.722 60.580 61.300 0.004 0.000 1.257 25 I CB 0.200 38.203 38.000 0.006 0.000 1.430 25 I HN 0.187 nan 8.210 nan 0.000 0.489 26 L N 8.114 129.339 121.223 0.003 0.000 2.361 26 L HA 0.181 4.517 4.340 -0.006 0.000 0.278 26 L C 0.718 177.590 176.870 0.003 0.000 1.113 26 L CA 0.629 55.470 54.840 0.003 0.000 0.849 26 L CB 0.456 42.516 42.059 0.002 0.000 1.155 26 L HN 0.437 nan 8.230 nan 0.000 0.452 27 I N 3.572 124.144 120.570 0.004 0.000 2.499 27 I HA 0.378 4.545 4.170 -0.006 0.000 0.243 27 I C 1.136 177.255 176.117 0.004 0.000 1.085 27 I CA 0.849 62.152 61.300 0.005 0.000 1.422 27 I CB -1.456 36.547 38.000 0.006 0.000 1.165 27 I HN 0.676 nan 8.210 nan 0.000 0.440 28 G N -0.036 108.766 108.800 0.003 0.000 2.559 28 G HA2 0.531 4.487 3.960 -0.006 0.000 0.291 28 G HA3 0.531 4.487 3.960 -0.006 0.000 0.291 28 G C -1.655 173.246 174.900 0.002 0.000 1.424 28 G CA -0.367 44.735 45.100 0.003 0.000 0.786 28 G HN 0.141 nan 8.290 nan 0.000 0.485 29 Q N -0.353 119.448 119.800 0.002 0.000 2.353 29 Q HA 0.556 4.892 4.340 -0.006 0.000 0.275 29 Q C -1.837 174.164 176.000 0.001 0.000 1.029 29 Q CA -0.728 55.076 55.803 0.001 0.000 0.848 29 Q CB 2.697 31.436 28.738 0.001 0.000 1.390 29 Q HN 0.803 nan 8.270 nan 0.000 0.401 30 D N 0.765 121.166 120.400 0.001 0.000 2.825 30 D HA 0.173 4.810 4.640 -0.006 0.000 0.327 30 D C -0.537 175.764 176.300 0.001 0.000 1.277 30 D CA -0.338 53.663 54.000 0.001 0.000 0.950 30 D CB 0.346 41.146 40.800 0.001 0.000 1.438 30 D HN 0.573 nan 8.370 nan 0.000 0.526 31 D N -0.786 119.615 120.400 0.000 0.000 2.368 31 D HA 0.207 4.844 4.640 -0.006 0.000 0.218 31 D C 1.079 177.379 176.300 0.000 0.000 1.112 31 D CA -0.086 53.914 54.000 -0.000 0.000 0.834 31 D CB 0.220 41.019 40.800 -0.001 0.000 0.953 31 D HN 0.456 nan 8.370 nan 0.000 0.505 32 I N -0.081 120.490 120.570 0.001 0.000 3.196 32 I HA -0.064 4.102 4.170 -0.006 0.000 0.248 32 I C 2.269 178.387 176.117 0.002 0.000 1.105 32 I CA 0.366 61.667 61.300 0.001 0.000 1.482 32 I CB 0.043 38.043 38.000 0.001 0.000 1.400 32 I HN -0.037 nan 8.210 nan 0.000 0.464 33 V N -0.659 119.256 119.914 0.002 0.000 2.878 33 V HA 0.495 4.612 4.120 -0.006 0.000 0.250 33 V C 1.072 177.168 176.094 0.002 0.000 1.075 33 V CA 0.718 63.020 62.300 0.003 0.000 1.096 33 V CB -0.791 31.035 31.823 0.004 0.000 0.724 33 V HN 0.636 nan 8.190 nan 0.000 0.467 34 G N 0.471 109.272 108.800 0.002 0.000 2.472 34 G HA2 -0.117 3.839 3.960 -0.006 0.000 0.205 34 G HA3 -0.117 3.839 3.960 -0.006 0.000 0.205 34 G C -0.431 174.470 174.900 0.001 0.000 1.270 34 G CA -0.089 45.012 45.100 0.001 0.000 0.974 34 G HN 0.643 nan 8.290 nan 0.000 0.542 35 R N 0.492 120.992 120.500 0.000 0.000 2.265 35 R HA 0.605 4.941 4.340 -0.006 0.000 0.328 35 R C -0.166 176.134 176.300 -0.001 0.000 0.969 35 R CA -0.798 55.302 56.100 -0.000 0.000 0.832 35 R CB 1.071 31.370 30.300 -0.001 0.000 1.139 35 R HN 0.633 nan 8.270 nan 0.000 0.457 36 R N 3.352 123.852 120.500 0.001 0.000 2.346 36 R HA 0.213 4.550 4.340 -0.006 0.000 0.311 36 R C -1.194 175.107 176.300 0.002 0.000 0.983 36 R CA -0.225 55.877 56.100 0.002 0.000 0.880 36 R CB 0.999 31.302 30.300 0.005 0.000 1.100 36 R HN 0.719 nan 8.270 nan 0.000 0.453 37 Q N 4.076 123.877 119.800 0.001 0.000 2.418 37 Q HA 0.408 4.745 4.340 -0.006 0.000 0.282 37 Q C -1.404 174.599 176.000 0.004 0.000 1.044 37 Q CA -0.998 54.806 55.803 0.002 0.000 0.813 37 Q CB 1.795 30.532 28.738 -0.002 0.000 1.428 37 Q HN 0.453 nan 8.270 nan 0.000 0.402 38 L N 2.348 123.575 121.223 0.007 0.000 2.282 38 L HA 0.506 4.843 4.340 -0.006 0.000 0.288 38 L C -0.626 176.248 176.870 0.007 0.000 1.033 38 L CA -1.102 53.745 54.840 0.011 0.000 0.807 38 L CB 1.258 43.326 42.059 0.015 0.000 1.209 38 L HN 0.567 nan 8.230 nan 0.000 0.423 39 I N 4.607 125.181 120.570 0.007 0.000 2.328 39 I HA 0.361 4.527 4.170 -0.006 0.000 0.287 39 I C -2.270 173.847 176.117 0.001 0.000 1.012 39 I CA -2.704 58.596 61.300 -0.000 0.000 1.195 39 I CB 1.065 39.060 38.000 -0.008 0.000 1.350 39 I HN 0.225 nan 8.210 nan 0.000 0.464 40 P HA 0.322 nan 4.420 nan 0.000 0.275 40 P C -0.246 177.044 177.300 -0.016 0.000 1.227 40 P CA -0.220 62.880 63.100 0.001 0.000 0.781 40 P CB 0.833 32.536 31.700 0.004 0.000 0.906 41 I N 4.154 124.709 120.570 -0.025 0.000 2.304 41 I HA 0.097 4.263 4.170 -0.006 0.000 0.291 41 I C 1.295 177.395 176.117 -0.028 0.000 1.018 41 I CA -0.490 60.777 61.300 -0.055 0.000 1.260 41 I CB 0.775 38.702 38.000 -0.122 0.000 1.390 41 I HN 0.280 nan 8.210 nan 0.000 0.475 42 I N 3.721 124.277 120.570 -0.024 0.000 2.235 42 I HA -0.065 4.102 4.170 -0.006 0.000 0.241 42 I C 1.212 177.323 176.117 -0.010 0.000 1.085 42 I CA 1.162 62.455 61.300 -0.011 0.000 1.378 42 I CB -0.918 37.078 38.000 -0.008 0.000 1.076 42 I HN 0.720 nan 8.210 nan 0.000 0.415 43 S N -1.412 114.278 115.700 -0.016 0.000 2.672 43 S HA 0.796 5.262 4.470 -0.006 0.000 0.271 43 S C -0.474 174.118 174.600 -0.013 0.000 1.171 43 S CA -0.149 58.046 58.200 -0.008 0.000 0.817 43 S CB 1.907 65.106 63.200 -0.001 0.000 1.150 43 S HN 0.469 nan 8.310 nan 0.000 0.478 44 G N 0.093 108.894 108.800 0.003 0.000 2.691 44 G HA2 0.511 4.467 3.960 -0.006 0.000 0.298 44 G HA3 0.511 4.467 3.960 -0.006 0.000 0.298 44 G C -2.120 172.801 174.900 0.035 0.000 1.471 44 G CA -0.780 44.329 45.100 0.015 0.000 0.912 44 G HN 0.713 nan 8.290 nan 0.000 0.553 45 K N 1.439 121.868 120.400 0.048 0.000 2.274 45 K HA 0.693 5.010 4.320 -0.006 0.000 0.262 45 K C -0.786 175.870 176.600 0.094 0.000 0.961 45 K CA -0.618 55.702 56.287 0.055 0.000 0.833 45 K CB 1.949 34.476 32.500 0.045 0.000 1.102 45 K HN 0.268 nan 8.250 nan 0.000 0.436 46 V N 3.344 123.315 119.914 0.094 0.000 2.435 46 V HA 0.450 4.566 4.120 -0.006 0.000 0.290 46 V C -0.581 175.602 176.094 0.147 0.000 1.030 46 V CA -0.533 61.859 62.300 0.154 0.000 0.881 46 V CB 1.328 33.205 31.823 0.090 0.000 0.983 46 V HN 0.955 nan 8.190 nan 0.000 0.445 47 S N 2.760 118.593 115.700 0.221 0.000 2.533 47 S HA 0.982 5.448 4.470 -0.006 0.000 0.271 47 S C -0.522 174.228 174.600 0.250 0.000 1.143 47 S CA -0.061 58.252 58.200 0.188 0.000 0.891 47 S CB 2.151 65.424 63.200 0.121 0.000 1.105 47 S HN 1.673 nan 8.310 nan 0.000 0.468 48 G N 1.315 110.250 108.800 0.226 0.000 2.328 48 G HA2 0.262 4.218 3.960 -0.006 0.000 0.295 48 G HA3 0.262 4.218 3.960 -0.006 0.000 0.295 48 G C -1.800 173.219 174.900 0.200 0.000 1.413 48 G CA -1.025 44.213 45.100 0.231 0.000 0.817 48 G HN 0.751 nan 8.290 nan 0.000 0.546 49 N N 0.563 119.359 118.700 0.160 0.000 2.429 49 N HA 0.009 4.746 4.740 -0.006 0.000 0.271 49 N C 0.710 176.319 175.510 0.165 0.000 1.272 49 N CA 0.657 53.780 53.050 0.122 0.000 0.921 49 N CB -0.280 38.253 38.487 0.076 0.000 1.128 49 N HN 0.615 nan 8.380 nan 0.000 0.481 50 N N 1.744 120.526 118.700 0.137 0.000 2.735 50 N HA -0.265 4.472 4.740 -0.006 0.000 0.248 50 N C -1.397 174.251 175.510 0.229 0.000 1.083 50 N CA 0.653 53.786 53.050 0.137 0.000 0.703 50 N CB -1.187 37.360 38.487 0.100 0.000 1.005 50 N HN 0.470 nan 8.380 nan 0.000 0.550 51 F N 0.625 120.601 119.950 0.044 0.000 3.050 51 F HA 0.375 4.899 4.527 -0.004 0.000 0.382 51 F C -1.176 174.591 175.800 -0.054 0.000 1.246 51 F CA -0.636 57.354 58.000 -0.017 0.000 1.217 51 F CB 0.653 39.641 39.000 -0.020 0.000 1.795 51 F HN -0.111 nan 8.300 nan 0.000 0.622 52 N N 2.576 121.214 118.700 -0.103 0.000 2.310 52 N HA 0.788 5.525 4.740 -0.006 0.000 0.292 52 N C -0.288 175.143 175.510 -0.132 0.000 1.049 52 N CA -0.353 52.669 53.050 -0.047 0.000 0.849 52 N CB 2.341 40.827 38.487 -0.001 0.000 1.532 52 N HN 0.719 nan 8.380 nan 0.000 0.479 53 G N 0.909 109.655 108.800 -0.089 0.000 2.441 53 G HA2 0.255 4.212 3.960 -0.006 0.000 0.225 53 G HA3 0.255 4.212 3.960 -0.006 0.000 0.225 53 G C -1.828 173.044 174.900 -0.047 0.000 1.200 53 G CA -0.596 44.445 45.100 -0.099 0.000 0.947 53 G HN 0.593 nan 8.290 nan 0.000 0.484 54 K N -1.052 119.319 120.400 -0.049 0.000 2.480 54 K HA 0.781 5.097 4.320 -0.006 0.000 0.258 54 K C -1.239 175.368 176.600 0.010 0.000 0.990 54 K CA -0.875 55.407 56.287 -0.008 0.000 0.857 54 K CB 2.344 34.838 32.500 -0.010 0.000 1.384 54 K HN 0.421 nan 8.250 nan 0.000 0.446 55 V N 2.842 122.781 119.914 0.042 0.000 2.583 55 V HA 0.186 4.302 4.120 -0.006 0.000 0.287 55 V C 0.393 176.521 176.094 0.057 0.000 1.051 55 V CA -0.602 61.746 62.300 0.080 0.000 1.010 55 V CB 0.734 32.599 31.823 0.069 0.000 0.988 55 V HN 0.560 nan 8.190 nan 0.000 0.478 56 L N 5.774 127.044 121.223 0.079 0.000 2.454 56 L HA 0.419 4.756 4.340 -0.006 0.000 0.256 56 L C -1.938 174.968 176.870 0.060 0.000 1.136 56 L CA -1.690 53.181 54.840 0.053 0.000 0.804 56 L CB 0.418 42.505 42.059 0.048 0.000 1.181 56 L HN 0.457 nan 8.230 nan 0.000 0.469 57 P HA 0.163 nan 4.420 nan 0.000 0.271 57 P C 0.367 177.701 177.300 0.058 0.000 1.233 57 P CA 0.198 63.320 63.100 0.037 0.000 0.789 57 P CB 0.551 32.262 31.700 0.019 0.000 0.951 58 G N -0.714 108.119 108.800 0.055 0.000 2.144 58 G HA2 -0.082 3.875 3.960 -0.006 0.000 0.218 58 G HA3 -0.082 3.875 3.960 -0.006 0.000 0.218 58 G C 0.460 175.421 174.900 0.102 0.000 0.988 58 G CA -0.326 44.814 45.100 0.067 0.000 0.659 58 G HN 0.881 nan 8.290 nan 0.000 0.522 59 G N -0.074 108.789 108.800 0.105 0.000 2.353 59 G HA2 0.622 4.578 3.960 -0.006 0.000 0.284 59 G HA3 0.622 4.578 3.960 -0.006 0.000 0.284 59 G C -0.377 174.573 174.900 0.083 0.000 1.172 59 G CA -0.387 44.796 45.100 0.138 0.000 0.854 59 G HN 0.483 nan 8.290 nan 0.000 0.485 60 I N 2.119 122.756 120.570 0.112 0.000 2.571 60 I HA 0.218 4.385 4.170 -0.006 0.000 0.289 60 I C -1.413 174.756 176.117 0.086 0.000 1.115 60 I CA -0.939 60.405 61.300 0.074 0.000 1.045 60 I CB 2.154 40.194 38.000 0.068 0.000 1.238 60 I HN 0.376 nan 8.210 nan 0.000 0.424 61 D N 3.968 124.398 120.400 0.049 0.000 2.317 61 D HA 0.184 4.820 4.640 -0.006 0.000 0.234 61 D C -0.238 176.083 176.300 0.035 0.000 1.112 61 D CA 0.292 54.323 54.000 0.051 0.000 0.840 61 D CB 1.253 42.072 40.800 0.030 0.000 1.078 61 D HN 0.382 nan 8.370 nan 0.000 0.486 62 S N 3.508 119.232 115.700 0.040 0.000 2.430 62 S HA 0.337 4.803 4.470 -0.006 0.000 0.289 62 S C -0.548 174.063 174.600 0.019 0.000 1.143 62 S CA -0.577 57.640 58.200 0.028 0.000 1.067 62 S CB 0.316 63.536 63.200 0.033 0.000 0.964 62 S HN 0.405 nan 8.310 nan 0.000 0.485 63 Q N 3.039 122.843 119.800 0.007 0.000 2.377 63 Q HA 0.615 4.951 4.340 -0.006 0.000 0.271 63 Q C -1.304 174.693 176.000 -0.005 0.000 1.077 63 Q CA -0.819 54.981 55.803 -0.005 0.000 0.820 63 Q CB 2.597 31.321 28.738 -0.024 0.000 1.347 63 Q HN 0.694 nan 8.270 nan 0.000 0.444 64 I N 1.252 121.819 120.570 -0.006 0.000 2.447 64 I HA 0.271 4.437 4.170 -0.006 0.000 0.287 64 I C -1.398 174.715 176.117 -0.008 0.000 1.023 64 I CA -0.720 60.578 61.300 -0.003 0.000 1.083 64 I CB 1.730 39.731 38.000 0.002 0.000 1.245 64 I HN 0.382 nan 8.210 nan 0.000 0.434 65 V N 8.033 127.943 119.914 -0.008 0.000 2.389 65 V HA 0.453 4.569 4.120 -0.006 0.000 0.264 65 V C 0.624 176.718 176.094 -0.001 0.000 1.049 65 V CA -0.747 61.549 62.300 -0.005 0.000 0.932 65 V CB 0.250 32.070 31.823 -0.004 0.000 1.011 65 V HN 0.599 nan 8.190 nan 0.000 0.475 66 R N 5.500 126.001 120.500 0.001 0.000 2.738 66 R HA 0.187 4.523 4.340 -0.006 0.000 0.268 66 R C -1.479 174.822 176.300 0.002 0.000 1.062 66 R CA -2.111 53.990 56.100 0.002 0.000 1.158 66 R CB -0.008 30.294 30.300 0.004 0.000 1.046 66 R HN 0.332 nan 8.270 nan 0.000 0.493 67 P HA -0.154 nan 4.420 nan 0.000 0.216 67 P C 0.572 177.871 177.300 -0.001 0.000 1.150 67 P CA 1.360 64.460 63.100 -0.000 0.000 0.837 67 P CB 0.103 31.803 31.700 -0.000 0.000 0.786 68 D N -1.473 118.926 120.400 -0.001 0.000 2.378 68 D HA -0.031 4.605 4.640 -0.006 0.000 0.222 68 D C 1.473 177.772 176.300 -0.000 0.000 0.980 68 D CA 1.222 55.221 54.000 -0.002 0.000 0.907 68 D CB -0.827 39.971 40.800 -0.003 0.000 0.899 68 D HN 0.287 nan 8.370 nan 0.000 0.527 69 G N 0.421 109.223 108.800 0.003 0.000 2.218 69 G HA2 -0.282 3.674 3.960 -0.006 0.000 0.216 69 G HA3 -0.282 3.674 3.960 -0.006 0.000 0.216 69 G C 0.210 175.119 174.900 0.014 0.000 0.994 69 G CA 0.091 45.195 45.100 0.006 0.000 0.637 69 G HN 0.658 nan 8.290 nan 0.000 0.505 70 K N 0.729 121.137 120.400 0.013 0.000 2.412 70 K HA 0.457 4.773 4.320 -0.006 0.000 0.281 70 K C 0.145 176.751 176.600 0.010 0.000 1.027 70 K CA 0.002 56.300 56.287 0.020 0.000 0.989 70 K CB 0.467 32.979 32.500 0.020 0.000 0.935 70 K HN 0.322 nan 8.250 nan 0.000 0.475 71 C N 5.201 124.502 119.300 0.002 0.000 2.273 71 C HA 0.345 4.801 4.460 -0.006 0.000 0.328 71 C C -0.671 174.309 174.990 -0.018 0.000 1.275 71 C CA -0.481 58.521 59.018 -0.026 0.000 1.704 71 C CB -0.337 27.358 27.740 -0.076 0.000 2.326 71 C HN 0.914 nan 8.230 nan 0.000 0.517 72 E N 4.606 124.802 120.200 -0.007 0.000 2.175 72 E HA 0.585 4.931 4.350 -0.006 0.000 0.278 72 E C -1.201 175.401 176.600 0.003 0.000 0.969 72 E CA -0.300 56.105 56.400 0.008 0.000 0.796 72 E CB 1.354 31.062 29.700 0.014 0.000 1.104 72 E HN 0.550 nan 8.360 nan 0.000 0.395 73 L N 1.866 123.099 121.223 0.018 0.000 2.365 73 L HA 0.485 4.822 4.340 -0.006 0.000 0.273 73 L C -0.288 176.605 176.870 0.039 0.000 1.000 73 L CA -0.479 54.377 54.840 0.027 0.000 0.819 73 L CB 2.083 44.171 42.059 0.049 0.000 1.284 73 L HN 0.334 nan 8.230 nan 0.000 0.418 74 S N 1.710 117.434 115.700 0.040 0.000 2.746 74 S HA 0.844 5.311 4.470 -0.006 0.000 0.273 74 S C -0.853 173.785 174.600 0.063 0.000 1.172 74 S CA -0.371 57.854 58.200 0.041 0.000 1.116 74 S CB 0.794 64.011 63.200 0.029 0.000 1.057 74 S HN 0.758 nan 8.310 nan 0.000 0.483 75 A N 4.650 127.526 122.820 0.093 0.000 2.324 75 A HA 0.849 5.165 4.320 -0.006 0.000 0.330 75 A C -0.227 177.446 177.584 0.148 0.000 1.165 75 A CA -0.779 51.362 52.037 0.172 0.000 0.813 75 A CB 0.868 20.037 19.000 0.283 0.000 1.197 75 A HN 0.810 nan 8.150 nan 0.000 0.484 76 R N 1.108 121.727 120.500 0.199 0.000 2.451 76 R HA 0.582 4.918 4.340 -0.006 0.000 0.307 76 R C -1.674 174.802 176.300 0.293 0.000 0.965 76 R CA -0.314 55.855 56.100 0.115 0.000 0.865 76 R CB 1.453 31.865 30.300 0.187 0.000 1.174 76 R HN 0.860 nan 8.270 nan 0.000 0.455 77 Y N -0.794 119.522 120.300 0.026 0.000 2.713 77 Y HA 0.812 5.357 4.550 -0.007 0.000 0.335 77 Y C -1.675 174.298 175.900 0.122 0.000 1.222 77 Y CA -1.450 56.711 58.100 0.102 0.000 1.061 77 Y CB 1.135 39.635 38.460 0.067 0.000 1.314 77 Y HN 0.508 nan 8.280 nan 0.000 0.453 78 A N 1.800 124.785 122.820 0.274 0.000 2.384 78 A HA 0.897 5.213 4.320 -0.006 0.000 0.312 78 A C -1.029 176.656 177.584 0.168 0.000 1.113 78 A CA -0.754 51.391 52.037 0.180 0.000 0.779 78 A CB 1.255 20.372 19.000 0.196 0.000 1.307 78 A HN 1.177 nan 8.150 nan 0.000 0.436 79 I N -1.641 118.968 120.570 0.066 0.000 2.892 79 I HA 0.823 4.990 4.170 -0.006 0.000 0.306 79 I C -0.496 175.570 176.117 -0.085 0.000 1.078 79 I CA -0.975 60.329 61.300 0.007 0.000 1.032 79 I CB 2.128 40.115 38.000 -0.021 0.000 1.229 79 I HN 0.694 nan 8.210 nan 0.000 0.435 80 R N 4.294 124.727 120.500 -0.111 0.000 2.534 80 R HA 0.683 5.019 4.340 -0.006 0.000 0.301 80 R C -1.564 174.606 176.300 -0.218 0.000 0.961 80 R CA -0.698 55.305 56.100 -0.161 0.000 0.871 80 R CB 1.894 32.131 30.300 -0.106 0.000 1.170 80 R HN 0.778 nan 8.270 nan 0.000 0.446 81 L N 2.532 123.573 121.223 -0.304 0.000 2.416 81 L HA 0.225 4.561 4.340 -0.006 0.000 0.262 81 L C 1.171 177.924 176.870 -0.196 0.000 1.093 81 L CA -0.576 54.066 54.840 -0.329 0.000 0.801 81 L CB 1.232 42.979 42.059 -0.521 0.000 1.191 81 L HN 0.788 nan 8.230 nan 0.000 0.459 82 D N -0.752 119.556 120.400 -0.154 0.000 2.348 82 D HA -0.191 4.445 4.640 -0.006 0.000 0.216 82 D C 0.935 177.193 176.300 -0.069 0.000 0.970 82 D CA 0.572 54.518 54.000 -0.091 0.000 0.889 82 D CB -0.214 40.547 40.800 -0.064 0.000 0.912 82 D HN 0.607 nan 8.370 nan 0.000 0.524 83 D N -0.564 119.790 120.400 -0.077 0.000 2.340 83 D HA 0.104 4.740 4.640 -0.006 0.000 0.220 83 D C 1.682 177.957 176.300 -0.041 0.000 1.039 83 D CA 0.697 54.676 54.000 -0.035 0.000 0.866 83 D CB -0.196 40.611 40.800 0.012 0.000 0.913 83 D HN 0.331 nan 8.370 nan 0.000 0.523 84 G N -0.305 108.447 108.800 -0.079 0.000 2.195 84 G HA2 -0.158 3.798 3.960 -0.006 0.000 0.246 84 G HA3 -0.158 3.798 3.960 -0.006 0.000 0.246 84 G C 0.484 175.322 174.900 -0.103 0.000 0.984 84 G CA 0.165 45.219 45.100 -0.076 0.000 0.633 84 G HN 0.825 nan 8.290 nan 0.000 0.525 85 A N 0.182 122.905 122.820 -0.162 0.000 2.401 85 A HA 0.872 5.188 4.320 -0.006 0.000 0.259 85 A C 0.646 178.057 177.584 -0.289 0.000 1.103 85 A CA 1.011 52.906 52.037 -0.236 0.000 0.789 85 A CB 0.793 19.508 19.000 -0.475 0.000 1.035 85 A HN 2.045 nan 8.150 nan 0.000 0.491 86 A N 2.034 124.758 122.820 -0.160 0.000 2.325 86 A HA 0.767 5.083 4.320 -0.006 0.000 0.333 86 A C -0.578 177.014 177.584 0.013 0.000 1.155 86 A CA -0.435 51.546 52.037 -0.092 0.000 0.814 86 A CB 0.482 19.448 19.000 -0.056 0.000 1.206 86 A HN 0.754 nan 8.150 nan 0.000 0.482 87 I N 1.342 121.898 120.570 -0.023 0.000 2.534 87 I HA 0.254 4.420 4.170 -0.006 0.000 0.288 87 I C -1.186 175.009 176.117 0.130 0.000 1.077 87 I CA -0.343 60.956 61.300 -0.002 0.000 1.051 87 I CB 1.980 39.849 38.000 -0.218 0.000 1.234 87 I HN 0.698 nan 8.210 nan 0.000 0.425 88 Y N 7.484 127.826 120.300 0.070 0.000 2.320 88 Y HA 0.713 5.259 4.550 -0.006 0.000 0.334 88 Y C -0.845 175.018 175.900 -0.061 0.000 1.055 88 Y CA -0.863 57.250 58.100 0.021 0.000 1.143 88 Y CB 0.876 39.399 38.460 0.105 0.000 1.193 88 Y HN 0.358 nan 8.280 nan 0.000 0.477 89 I N 6.226 126.313 120.570 -0.804 0.000 2.436 89 I HA 0.301 4.467 4.170 -0.006 0.000 0.289 89 I C -0.817 174.706 176.117 -0.990 0.000 1.010 89 I CA -0.798 60.005 61.300 -0.827 0.000 1.098 89 I CB 1.931 39.425 38.000 -0.844 0.000 1.266 89 I HN 0.596 nan 8.210 nan 0.000 0.434 90 E N 5.581 125.341 120.200 -0.733 0.000 2.158 90 E HA 0.306 4.652 4.350 -0.006 0.000 0.271 90 E C -1.131 175.282 176.600 -0.311 0.000 0.911 90 E CA -0.616 55.519 56.400 -0.441 0.000 0.767 90 E CB 1.341 30.867 29.700 -0.289 0.000 1.120 90 E HN 0.433 nan 8.360 nan 0.000 0.405 91 N N 3.655 122.258 118.700 -0.161 0.000 2.442 91 N HA 0.296 5.032 4.740 -0.006 0.000 0.274 91 N C -1.880 173.617 175.510 -0.023 0.000 1.002 91 N CA -0.522 52.479 53.050 -0.083 0.000 0.910 91 N CB 1.003 39.516 38.487 0.043 0.000 1.244 91 N HN 0.469 nan 8.380 nan 0.000 0.492 92 N N 1.244 119.922 118.700 -0.038 0.000 2.354 92 N HA 0.783 5.519 4.740 -0.006 0.000 0.287 92 N C -0.389 175.125 175.510 0.007 0.000 1.016 92 N CA -0.654 52.393 53.050 -0.006 0.000 0.871 92 N CB 1.958 40.437 38.487 -0.014 0.000 1.299 92 N HN 0.572 nan 8.380 nan 0.000 0.482 93 G N 0.856 109.678 108.800 0.037 0.000 2.561 93 G HA2 0.570 4.526 3.960 -0.006 0.000 0.310 93 G HA3 0.570 4.526 3.960 -0.006 0.000 0.310 93 G C -1.681 173.269 174.900 0.084 0.000 1.292 93 G CA -0.652 44.483 45.100 0.058 0.000 0.811 93 G HN 0.521 nan 8.290 nan 0.000 0.482 94 I N -2.429 118.215 120.570 0.123 0.000 2.865 94 I HA 0.894 5.060 4.170 -0.006 0.000 0.302 94 I C -1.197 174.999 176.117 0.132 0.000 1.140 94 I CA -1.232 60.138 61.300 0.116 0.000 1.021 94 I CB 2.683 40.769 38.000 0.143 0.000 1.233 94 I HN 0.608 nan 8.210 nan 0.000 0.427 95 R N 3.162 123.667 120.500 0.007 0.000 2.502 95 R HA 0.643 4.979 4.340 -0.006 0.000 0.300 95 R C -1.226 175.115 176.300 0.069 0.000 0.984 95 R CA -0.160 55.891 56.100 -0.082 0.000 0.882 95 R CB 2.029 31.952 30.300 -0.628 0.000 1.180 95 R HN 0.990 nan 8.270 nan 0.000 0.444 96 T N 0.368 115.044 114.554 0.203 0.000 2.907 96 T HA 0.652 4.999 4.350 -0.006 0.000 0.292 96 T C -0.229 174.583 174.700 0.188 0.000 1.043 96 T CA -0.710 61.489 62.100 0.166 0.000 1.003 96 T CB 1.775 70.719 68.868 0.127 0.000 1.084 96 T HN 0.335 nan 8.240 nan 0.000 0.483 97 V N -0.343 119.623 119.914 0.087 0.000 3.001 97 V HA 0.895 5.011 4.120 -0.006 0.000 0.314 97 V C -2.137 173.951 176.094 -0.010 0.000 1.099 97 V CA -1.894 60.406 62.300 0.001 0.000 0.989 97 V CB 0.542 32.303 31.823 -0.105 0.000 1.040 97 V HN 1.073 nan 8.190 nan 0.000 0.434 114 N N 1.158 119.896 118.700 0.064 0.000 2.364 114 N HA -0.065 4.671 4.740 -0.006 0.000 0.183 114 N C 1.577 177.115 175.510 0.047 0.000 1.022 114 N CA 1.362 54.450 53.050 0.064 0.000 0.883 114 N CB -0.059 38.449 38.487 0.035 0.000 0.965 114 N HN 0.319 nan 8.380 nan 0.000 0.438 115 A N 1.758 124.555 122.820 -0.040 0.000 1.859 115 A HA -0.170 4.146 4.320 -0.006 0.000 0.217 115 A C 0.540 178.120 177.584 -0.007 0.000 1.198 115 A CA 1.010 52.986 52.037 -0.101 0.000 0.629 115 A CB -1.113 17.715 19.000 -0.286 0.000 0.830 115 A HN 0.233 nan 8.150 nan 0.000 0.446 116 Y N -1.760 118.575 120.300 0.059 0.000 2.702 116 Y HA 0.197 4.744 4.550 -0.006 0.000 0.336 116 Y C 0.211 176.205 175.900 0.156 0.000 1.235 116 Y CA 0.528 58.677 58.100 0.082 0.000 1.492 116 Y CB -0.150 38.347 38.460 0.062 0.000 1.308 116 Y HN 0.370 nan 8.280 nan 0.000 0.589 117 Y N 5.043 125.478 120.300 0.224 0.000 2.341 117 Y HA 0.399 4.946 4.550 -0.006 0.000 0.340 117 Y C -1.260 174.782 175.900 0.236 0.000 0.997 117 Y CA -1.498 56.706 58.100 0.174 0.000 1.149 117 Y CB 0.397 38.916 38.460 0.099 0.000 1.171 117 Y HN 0.572 nan 8.280 nan 0.000 0.494 118 F N 8.366 128.081 119.950 -0.391 0.000 2.902 118 F HA 0.543 5.066 4.527 -0.006 0.000 0.368 118 F C -1.462 174.084 175.800 -0.423 0.000 1.202 118 F CA -0.869 56.946 58.000 -0.308 0.000 1.109 118 F CB 0.387 39.247 39.000 -0.234 0.000 1.418 118 F HN 0.481 nan 8.300 nan 0.000 0.527 119 R N 2.874 123.262 120.500 -0.186 0.000 2.651 119 R HA 0.521 4.858 4.340 -0.006 0.000 0.278 119 R C -0.808 175.419 176.300 -0.122 0.000 1.010 119 R CA -0.633 55.284 56.100 -0.305 0.000 0.896 119 R CB 2.086 32.132 30.300 -0.424 0.000 1.211 119 R HN 0.681 nan 8.270 nan 0.000 0.456 120 T N -1.403 113.050 114.554 -0.168 0.000 2.864 120 T HA 0.637 4.983 4.350 -0.006 0.000 0.299 120 T C -0.648 173.992 174.700 -0.100 0.000 1.166 120 T CA -0.765 61.272 62.100 -0.105 0.000 1.007 120 T CB 1.448 70.241 68.868 -0.125 0.000 1.219 120 T HN 0.249 nan 8.240 nan 0.000 0.506 121 I N 3.170 123.704 120.570 -0.060 0.000 2.382 121 I HA 0.463 4.629 4.170 -0.006 0.000 0.286 121 I C -2.493 173.572 176.117 -0.086 0.000 1.002 121 I CA -2.719 58.558 61.300 -0.038 0.000 1.135 121 I CB 1.505 39.503 38.000 -0.004 0.000 1.288 121 I HN 0.539 nan 8.210 nan 0.000 0.448 122 P HA 0.354 nan 4.420 nan 0.000 0.290 122 P C -0.602 176.408 177.300 -0.483 0.000 1.275 122 P CA -0.340 62.557 63.100 -0.339 0.000 0.841 122 P CB 1.650 33.123 31.700 -0.379 0.000 1.042 123 T N 2.958 117.165 114.554 -0.578 0.000 2.807 123 T HA 0.575 4.922 4.350 -0.006 0.000 0.279 123 T C -0.632 173.671 174.700 -0.661 0.000 0.993 123 T CA 0.018 61.846 62.100 -0.454 0.000 0.970 123 T CB 0.113 68.853 68.868 -0.213 0.000 0.950 123 T HN 0.108 nan 8.240 nan 0.000 0.441 124 F N 1.739 121.595 119.950 -0.157 0.000 2.492 124 F HA 0.575 5.098 4.527 -0.006 0.000 0.327 124 F C 0.606 176.307 175.800 -0.165 0.000 1.079 124 F CA -1.148 56.717 58.000 -0.224 0.000 0.967 124 F CB 1.549 40.365 39.000 -0.306 0.000 1.169 124 F HN 0.432 nan 8.300 nan 0.000 0.472 125 E N 1.297 121.517 120.200 0.033 0.000 2.234 125 E HA 0.580 4.926 4.350 -0.006 0.000 0.266 125 E C -1.411 174.947 176.600 -0.403 0.000 0.877 125 E CA -0.590 55.749 56.400 -0.100 0.000 0.758 125 E CB 1.798 31.541 29.700 0.073 0.000 1.170 125 E HN 0.764 nan 8.360 nan 0.000 0.415 126 T N 0.563 114.720 114.554 -0.661 0.000 2.883 126 T HA 0.446 4.792 4.350 -0.006 0.000 0.296 126 T C -0.562 173.554 174.700 -0.973 0.000 1.117 126 T CA -0.597 61.041 62.100 -0.771 0.000 1.006 126 T CB 0.757 69.452 68.868 -0.288 0.000 1.191 126 T HN 0.460 nan 8.240 nan 0.000 0.508 127 Y N 0.320 120.624 120.300 0.006 0.000 2.738 127 Y HA 0.586 5.133 4.550 -0.005 0.000 0.249 127 Y C 0.751 176.671 175.900 0.033 0.000 1.153 127 Y CA -0.715 57.393 58.100 0.012 0.000 1.165 127 Y CB 0.449 38.902 38.460 -0.011 0.000 1.235 127 Y HN 0.997 nan 8.280 nan 0.000 0.559 128 S N -2.045 113.734 115.700 0.131 0.000 2.537 128 S HA 0.433 4.899 4.470 -0.006 0.000 0.271 128 S C -2.826 171.847 174.600 0.121 0.000 1.148 128 S CA -1.310 56.974 58.200 0.139 0.000 0.868 128 S CB 2.217 65.527 63.200 0.183 0.000 1.115 128 S HN -0.197 nan 8.310 nan 0.000 0.461 129 P HA -0.032 nan 4.420 nan 0.000 0.219 129 P C 1.166 178.503 177.300 0.063 0.000 1.146 129 P CA 0.939 64.081 63.100 0.070 0.000 0.808 129 P CB 0.125 31.856 31.700 0.053 0.000 0.779 130 K N -1.353 119.062 120.400 0.025 0.000 2.211 130 K HA -0.122 4.194 4.320 -0.006 0.000 0.203 130 K C 0.752 177.192 176.600 -0.266 0.000 1.050 130 K CA 1.190 57.389 56.287 -0.146 0.000 0.945 130 K CB -0.123 32.215 32.500 -0.271 0.000 0.732 130 K HN 0.180 nan 8.250 nan 0.000 0.451 131 Y N -0.334 120.017 120.300 0.085 0.000 2.531 131 Y HA 0.178 4.724 4.550 -0.007 0.000 0.249 131 Y C 1.236 176.969 175.900 -0.277 0.000 1.168 131 Y CA -0.372 57.656 58.100 -0.120 0.000 1.226 131 Y CB 0.773 39.118 38.460 -0.192 0.000 1.177 131 Y HN -0.159 nan 8.280 nan 0.000 0.527 132 K N 0.800 121.225 120.400 0.042 0.000 2.283 132 K HA -0.147 4.169 4.320 -0.006 0.000 0.202 132 K C 1.788 178.445 176.600 0.095 0.000 1.048 132 K CA 0.901 57.209 56.287 0.035 0.000 0.948 132 K CB -0.683 31.860 32.500 0.072 0.000 0.742 132 K HN 0.639 nan 8.250 nan 0.000 0.458 133 W N 0.647 122.035 121.300 0.146 0.000 2.359 133 W HA -0.147 4.509 4.660 -0.007 0.000 0.275 133 W C 1.271 178.022 176.519 0.387 0.000 1.217 133 W CA 0.499 58.000 57.345 0.260 0.000 1.196 133 W CB -1.049 28.526 29.460 0.192 0.000 1.129 133 W HN -0.045 nan 8.180 nan 0.000 0.566 134 M N 0.544 119.811 119.600 -0.555 0.000 2.374 134 M HA -0.086 4.390 4.480 -0.006 0.000 0.264 134 M C 1.983 178.390 176.300 0.178 0.000 1.067 134 M CA 1.526 56.585 55.300 -0.401 0.000 1.103 134 M CB -0.316 31.744 32.600 -0.900 0.000 1.402 134 M HN -0.063 nan 8.290 nan 0.000 0.444 135 M N -0.697 118.973 119.600 0.116 0.000 2.495 135 M HA 0.032 4.508 4.480 -0.006 0.000 0.237 135 M C 0.384 176.794 176.300 0.184 0.000 1.131 135 M CA 0.489 55.880 55.300 0.152 0.000 1.032 135 M CB 0.055 32.688 32.600 0.055 0.000 1.513 135 M HN 0.204 nan 8.290 nan 0.000 0.488 136 N N -0.318 118.535 118.700 0.255 0.000 2.241 136 N HA 0.179 4.916 4.740 -0.006 0.000 0.238 136 N C -0.613 174.878 175.510 -0.031 0.000 1.244 136 N CA 0.088 53.211 53.050 0.123 0.000 0.880 136 N CB 0.976 39.512 38.487 0.082 0.000 1.179 136 N HN 0.365 nan 8.380 nan 0.000 0.513 137 H N -0.167 119.023 119.070 0.199 0.000 2.946 137 H HA 0.372 4.924 4.556 -0.006 0.000 0.365 137 H C -0.368 174.987 175.328 0.045 0.000 1.197 137 H CA -0.670 55.407 56.048 0.048 0.000 1.131 137 H CB 2.301 31.995 29.762 -0.115 0.000 1.849 137 H HN -0.148 nan 8.280 nan 0.000 0.555 138 I N 1.775 122.377 120.570 0.054 0.000 2.440 138 I HA 0.213 4.379 4.170 -0.006 0.000 0.294 138 I C -0.190 175.867 176.117 -0.101 0.000 0.995 138 I CA -0.064 61.282 61.300 0.076 0.000 1.306 138 I CB 0.092 38.129 38.000 0.063 0.000 1.407 138 I HN 0.357 nan 8.210 nan 0.000 0.501 139 F N 3.887 123.949 119.950 0.185 0.000 2.577 139 F HA 0.624 5.148 4.527 -0.006 0.000 0.318 139 F C -0.057 175.798 175.800 0.091 0.000 1.065 139 F CA -0.849 57.270 58.000 0.198 0.000 0.929 139 F CB 2.001 41.191 39.000 0.317 0.000 1.237 139 F HN -0.017 nan 8.300 nan 0.000 0.468 140 V N 1.388 121.457 119.914 0.258 0.000 2.680 140 V HA 0.470 4.586 4.120 -0.006 0.000 0.309 140 V C -1.034 175.086 176.094 0.043 0.000 1.052 140 V CA -0.952 61.397 62.300 0.082 0.000 0.908 140 V CB 1.945 33.751 31.823 -0.029 0.000 1.001 140 V HN 0.942 nan 8.190 nan 0.000 0.431 141 C N 5.225 124.424 119.300 -0.168 0.000 2.340 141 C HA 0.700 5.156 4.460 -0.006 0.000 0.323 141 C C 0.136 174.911 174.990 -0.357 0.000 1.260 141 C CA -0.500 58.264 59.018 -0.425 0.000 1.464 141 C CB -0.560 26.684 27.740 -0.827 0.000 2.156 141 C HN 0.970 nan 8.230 nan 0.000 0.476 142 C N 5.439 124.577 119.300 -0.271 0.000 2.307 142 C HA 0.821 5.277 4.460 -0.006 0.000 0.340 142 C C 0.785 175.521 174.990 -0.423 0.000 1.275 142 C CA -0.094 58.748 59.018 -0.294 0.000 1.811 142 C CB -0.419 27.256 27.740 -0.108 0.000 2.372 142 C HN 1.090 nan 8.230 nan 0.000 0.531 143 A N 2.742 125.181 122.820 -0.634 0.000 2.384 143 A HA 0.925 5.241 4.320 -0.006 0.000 0.312 143 A C -0.468 176.783 177.584 -0.556 0.000 1.113 143 A CA -0.356 51.172 52.037 -0.849 0.000 0.779 143 A CB 1.528 19.477 19.000 -1.753 0.000 1.307 143 A HN 0.918 nan 8.150 nan 0.000 0.436 144 S N 0.695 116.220 115.700 -0.292 0.000 2.541 144 S HA 0.654 5.120 4.470 -0.006 0.000 0.280 144 S C -1.126 173.549 174.600 0.124 0.000 1.112 144 S CA -0.712 57.502 58.200 0.024 0.000 0.925 144 S CB 1.391 64.603 63.200 0.019 0.000 1.067 144 S HN 0.654 nan 8.310 nan 0.000 0.479 145 R N 3.115 123.732 120.500 0.194 0.000 2.229 145 R HA 0.561 4.897 4.340 -0.006 0.000 0.332 145 R C -1.237 175.135 176.300 0.120 0.000 0.989 145 R CA -0.517 55.646 56.100 0.105 0.000 0.842 145 R CB 0.566 30.760 30.300 -0.177 0.000 1.119 145 R HN 0.625 nan 8.270 nan 0.000 0.456 150 V N 0.631 120.552 119.914 0.012 0.000 2.808 150 V HA 0.669 4.786 4.120 -0.006 0.000 0.308 150 V C -1.724 174.362 176.094 -0.014 0.000 1.099 150 V CA -0.656 61.654 62.300 0.017 0.000 0.920 150 V CB 1.967 33.822 31.823 0.052 0.000 1.014 150 V HN 0.563 nan 8.190 nan 0.000 0.425 151 L N 7.094 128.294 121.223 -0.039 0.000 2.287 151 L HA 0.752 5.088 4.340 -0.006 0.000 0.287 151 L C -1.163 175.624 176.870 -0.139 0.000 1.022 151 L CA -0.134 54.676 54.840 -0.051 0.000 0.814 151 L CB 1.168 43.209 42.059 -0.030 0.000 1.217 151 L HN 0.744 nan 8.230 nan 0.000 0.420 152 L N 5.560 126.717 121.223 -0.111 0.000 2.349 152 L HA 0.556 4.893 4.340 -0.006 0.000 0.278 152 L C -0.319 176.434 176.870 -0.196 0.000 0.996 152 L CA -0.609 54.084 54.840 -0.244 0.000 0.825 152 L CB 1.561 43.503 42.059 -0.194 0.000 1.243 152 L HN 0.507 nan 8.230 nan 0.000 0.412 153 K N 3.448 123.652 120.400 -0.326 0.000 2.235 153 K HA 0.560 4.877 4.320 -0.006 0.000 0.266 153 K C -1.253 174.988 176.600 -0.599 0.000 0.980 153 K CA -0.393 55.681 56.287 -0.355 0.000 0.849 153 K CB 1.620 33.951 32.500 -0.282 0.000 1.098 153 K HN 0.249 nan 8.250 nan 0.000 0.445 154 F N 2.435 121.953 119.950 -0.720 0.000 2.420 154 F HA 0.342 4.866 4.527 -0.005 0.000 0.342 154 F C -0.327 175.126 175.800 -0.578 0.000 1.113 154 F CA -0.698 56.935 58.000 -0.611 0.000 1.059 154 F CB 0.910 39.286 39.000 -1.040 0.000 1.128 154 F HN 0.376 nan 8.300 nan 0.000 0.475 155 Y N 2.084 122.468 120.300 0.140 0.000 2.350 155 Y HA 0.312 4.859 4.550 -0.005 0.000 0.338 155 Y C -0.087 175.983 175.900 0.284 0.000 0.961 155 Y CA -1.222 56.974 58.100 0.160 0.000 1.100 155 Y CB 1.677 40.103 38.460 -0.056 0.000 1.179 155 Y HN 0.396 nan 8.280 nan 0.000 0.454 156 K N 4.441 125.045 120.400 0.340 0.000 2.312 156 K HA 0.307 4.623 4.320 -0.006 0.000 0.287 156 K C -0.668 175.935 176.600 0.005 0.000 1.062 156 K CA -0.454 55.769 56.287 -0.106 0.000 0.934 156 K CB 0.458 32.918 32.500 -0.067 0.000 1.027 156 K HN 0.606 nan 8.250 nan 0.000 0.478 157 I N 3.560 124.083 120.570 -0.079 0.000 2.471 157 I HA 0.013 4.179 4.170 -0.006 0.000 0.286 157 I C 0.703 176.859 176.117 0.064 0.000 1.079 157 I CA 0.240 61.571 61.300 0.052 0.000 1.398 157 I CB 0.857 38.879 38.000 0.036 0.000 1.403 157 I HN 0.615 nan 8.210 nan 0.000 0.530 158 S N 0.000 115.751 115.700 0.085 0.000 2.498 158 S HA 0.000 4.466 4.470 -0.006 0.000 0.327 158 S CA 0.000 58.241 58.200 0.069 0.000 1.107 158 S CB 0.000 63.215 63.200 0.026 0.000 0.593 158 S HN 0.000 nan 8.310 nan 0.000 0.517