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 1dqq_1_D DATA FIRST_RESID 1 DATA SEQUENCE EVQLQESGPS LVKPSQTLSL TcSVTGDSVT SDYWSWIRKF PGNKLEYMGY DATA SEQUENCE ISYSGSTYYH PSLKSRISIT RDTSKNQYYL QLNSVTTEDT ATYYcASWGG DATA SEQUENCE DVWGAGTTVT VSSAKTTAPS VYPLAPVCGD TTGSSVTLGc LVKGYFPEPV DATA SEQUENCE TLXTWXXXXN SGSLSSGXVH TFPAVLQSXX DLYTLSSSVT VTSSXTWPXS DATA SEQUENCE QSITXcNVAH PASSTKVDKK I 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.643 176.600 0.071 0.000 1.382 1 E CA 0.000 56.435 56.400 0.058 0.000 0.976 1 E CB 0.000 29.727 29.700 0.044 0.000 0.812 2 V N 2.090 122.063 119.914 0.099 0.000 2.673 2 V HA 0.057 4.179 4.120 0.002 0.000 0.303 2 V C 0.399 176.559 176.094 0.110 0.000 1.046 2 V CA 0.641 63.015 62.300 0.124 0.000 1.126 2 V CB 0.980 32.934 31.823 0.218 0.000 0.934 2 V HN 0.433 nan 8.190 nan 0.000 0.487 3 Q N 3.517 123.360 119.800 0.072 0.000 2.372 3 Q HA 0.647 4.989 4.340 0.002 0.000 0.273 3 Q C -1.631 174.377 176.000 0.013 0.000 1.078 3 Q CA -0.938 54.900 55.803 0.057 0.000 0.806 3 Q CB 2.581 31.343 28.738 0.041 0.000 1.332 3 Q HN 0.476 nan 8.270 nan 0.000 0.435 4 L N 1.749 122.987 121.223 0.025 0.000 2.330 4 L HA 0.560 4.901 4.340 0.002 0.000 0.271 4 L C -0.700 176.158 176.870 -0.020 0.000 1.013 4 L CA -0.504 54.313 54.840 -0.039 0.000 0.816 4 L CB 1.683 43.731 42.059 -0.019 0.000 1.287 4 L HN 0.539 nan 8.230 nan 0.000 0.435 5 Q N 0.842 120.599 119.800 -0.070 0.000 2.313 5 Q HA 0.470 4.811 4.340 0.002 0.000 0.255 5 Q C -1.661 174.313 176.000 -0.044 0.000 0.944 5 Q CA -0.465 55.321 55.803 -0.029 0.000 0.881 5 Q CB 1.536 30.261 28.738 -0.021 0.000 1.375 5 Q HN 0.555 nan 8.270 nan 0.000 0.422 6 E N 1.134 121.343 120.200 0.017 0.000 2.313 6 E HA 0.743 5.094 4.350 0.002 0.000 0.272 6 E C -0.931 175.698 176.600 0.049 0.000 1.038 6 E CA -0.409 56.034 56.400 0.072 0.000 0.863 6 E CB 1.828 31.629 29.700 0.169 0.000 1.060 6 E HN 0.393 nan 8.360 nan 0.000 0.402 7 S N 0.669 116.400 115.700 0.052 0.000 2.533 7 S HA 0.816 5.288 4.470 0.002 0.000 0.271 7 S C -0.855 173.747 174.600 0.004 0.000 1.143 7 S CA 0.138 58.349 58.200 0.020 0.000 0.891 7 S CB 1.148 64.356 63.200 0.013 0.000 1.105 7 S HN 0.828 nan 8.310 nan 0.000 0.468 8 G N 2.986 111.774 108.800 -0.020 0.000 2.336 8 G HA2 0.397 4.358 3.960 0.002 0.000 0.300 8 G HA3 0.397 4.358 3.960 0.002 0.000 0.300 8 G C -3.502 171.364 174.900 -0.057 0.000 1.375 8 G CA -0.740 44.332 45.100 -0.047 0.000 0.885 8 G HN 0.672 nan 8.290 nan 0.000 0.599 9 P HA 0.236 nan 4.420 nan 0.000 0.265 9 P C 0.761 178.025 177.300 -0.059 0.000 1.187 9 P CA 0.122 63.189 63.100 -0.055 0.000 0.766 9 P CB 0.869 32.535 31.700 -0.056 0.000 0.820 10 S N 0.914 116.592 115.700 -0.037 0.000 2.478 10 S HA 0.106 4.577 4.470 0.002 0.000 0.222 10 S C 0.643 175.240 174.600 -0.005 0.000 1.008 10 S CA 0.440 58.622 58.200 -0.029 0.000 0.928 10 S CB -0.151 63.029 63.200 -0.034 0.000 0.781 10 S HN 0.305 nan 8.310 nan 0.000 0.518 11 L N 1.477 122.706 121.223 0.011 0.000 2.381 11 L HA 0.652 4.993 4.340 0.002 0.000 0.268 11 L C -1.253 175.637 176.870 0.032 0.000 0.997 11 L CA -0.723 54.153 54.840 0.060 0.000 0.818 11 L CB 2.227 44.362 42.059 0.126 0.000 1.310 11 L HN -0.133 nan 8.230 nan 0.000 0.416 12 V N 2.016 121.952 119.914 0.038 0.000 2.638 12 V HA 0.354 4.475 4.120 0.002 0.000 0.306 12 V C -0.282 175.826 176.094 0.022 0.000 1.052 12 V CA -1.033 61.271 62.300 0.007 0.000 0.885 12 V CB 2.128 33.932 31.823 -0.031 0.000 0.999 12 V HN 0.641 nan 8.190 nan 0.000 0.424 13 K N 4.292 124.697 120.400 0.009 0.000 2.237 13 K HA 0.362 4.684 4.320 0.002 0.000 0.270 13 K C -2.569 174.028 176.600 -0.006 0.000 1.015 13 K CA -1.478 54.810 56.287 0.002 0.000 0.949 13 K CB 0.641 33.137 32.500 -0.007 0.000 0.976 13 K HN 0.360 nan 8.250 nan 0.000 0.472 14 P HA -0.158 nan 4.420 nan 0.000 0.265 14 P C 0.169 177.460 177.300 -0.014 0.000 1.187 14 P CA 0.851 63.946 63.100 -0.009 0.000 0.766 14 P CB 0.627 32.318 31.700 -0.015 0.000 0.820 15 S N -0.361 115.331 115.700 -0.013 0.000 2.427 15 S HA -0.225 4.246 4.470 0.002 0.000 0.253 15 S C 0.330 174.916 174.600 -0.022 0.000 1.246 15 S CA 0.862 59.052 58.200 -0.017 0.000 1.421 15 S CB -2.023 61.166 63.200 -0.017 0.000 1.769 15 S HN 0.569 nan 8.310 nan 0.000 0.620 16 Q N 1.022 120.808 119.800 -0.024 0.000 2.171 16 Q HA 0.581 4.923 4.340 0.002 0.000 0.217 16 Q C -0.317 175.657 176.000 -0.044 0.000 0.995 16 Q CA -0.203 55.580 55.803 -0.033 0.000 0.979 16 Q CB 0.607 29.326 28.738 -0.032 0.000 1.152 16 Q HN 0.424 nan 8.270 nan 0.000 0.525 17 T N 1.500 116.020 114.554 -0.057 0.000 2.799 17 T HA 0.368 4.720 4.350 0.002 0.000 0.286 17 T C -0.365 174.274 174.700 -0.100 0.000 0.973 17 T CA -0.493 61.561 62.100 -0.077 0.000 1.035 17 T CB 0.316 69.136 68.868 -0.080 0.000 0.932 17 T HN 0.315 nan 8.240 nan 0.000 0.469 18 L N 3.106 124.250 121.223 -0.131 0.000 2.276 18 L HA 0.576 4.917 4.340 0.002 0.000 0.286 18 L C -0.326 176.405 176.870 -0.232 0.000 1.061 18 L CA -0.060 54.666 54.840 -0.191 0.000 0.807 18 L CB 0.730 42.643 42.059 -0.243 0.000 1.177 18 L HN 0.559 nan 8.230 nan 0.000 0.429 19 S N 5.725 121.290 115.700 -0.224 0.000 2.513 19 S HA 0.774 5.245 4.470 0.002 0.000 0.299 19 S C -0.804 173.650 174.600 -0.244 0.000 1.087 19 S CA -0.575 57.494 58.200 -0.217 0.000 1.012 19 S CB 1.854 64.969 63.200 -0.142 0.000 1.044 19 S HN 0.552 nan 8.310 nan 0.000 0.485 20 L N 1.560 122.622 121.223 -0.269 0.000 2.466 20 L HA 0.588 4.929 4.340 0.002 0.000 0.258 20 L C -0.744 176.117 176.870 -0.014 0.000 0.973 20 L CA -0.597 54.109 54.840 -0.224 0.000 0.826 20 L CB 2.781 44.561 42.059 -0.464 0.000 1.372 20 L HN 0.540 nan 8.230 nan 0.000 0.409 21 T N 0.242 114.869 114.554 0.121 0.000 2.885 21 T HA 0.383 4.734 4.350 0.002 0.000 0.285 21 T C -1.194 173.548 174.700 0.070 0.000 1.019 21 T CA -0.376 61.810 62.100 0.145 0.000 1.010 21 T CB 1.865 70.819 68.868 0.143 0.000 1.022 21 T HN 0.586 nan 8.240 nan 0.000 0.466 22 c N 2.920 121.370 118.600 -0.250 0.000 2.322 22 c HA 0.693 5.264 4.570 0.002 0.000 0.324 22 c C -0.024 173.774 174.090 -0.486 0.000 1.249 22 c CA -0.436 55.589 56.329 -0.506 0.000 1.453 22 c CB -0.433 41.292 42.510 -1.309 0.000 2.145 22 c HN 0.877 nan 8.230 nan 0.000 0.466 23 S N 4.187 119.714 115.700 -0.289 0.000 2.457 23 S HA 0.515 4.986 4.470 0.002 0.000 0.289 23 S C -0.347 174.115 174.600 -0.230 0.000 1.163 23 S CA -0.458 57.608 58.200 -0.224 0.000 1.078 23 S CB 1.288 64.415 63.200 -0.122 0.000 0.987 23 S HN 0.673 nan 8.310 nan 0.000 0.482 24 V N 4.324 124.085 119.914 -0.255 0.000 2.383 24 V HA 0.560 4.682 4.120 0.002 0.000 0.275 24 V C 0.532 176.548 176.094 -0.129 0.000 1.036 24 V CA -0.578 61.563 62.300 -0.266 0.000 0.889 24 V CB 0.932 32.492 31.823 -0.439 0.000 0.985 24 V HN 1.007 nan 8.190 nan 0.000 0.459 25 T N 0.784 115.294 114.554 -0.074 0.000 2.916 25 T HA 0.769 5.121 4.350 0.002 0.000 0.292 25 T C 0.813 175.520 174.700 0.011 0.000 1.055 25 T CA 0.129 62.214 62.100 -0.025 0.000 1.009 25 T CB 1.944 70.802 68.868 -0.018 0.000 1.118 25 T HN 1.462 nan 8.240 nan 0.000 0.497 26 G N 0.833 109.647 108.800 0.022 0.000 2.317 26 G HA2 -0.139 3.822 3.960 0.002 0.000 0.227 26 G HA3 -0.139 3.822 3.960 0.002 0.000 0.227 26 G C -0.179 174.753 174.900 0.053 0.000 1.042 26 G CA 0.493 45.617 45.100 0.039 0.000 0.623 26 G HN 1.068 nan 8.290 nan 0.000 0.509 27 D N -0.607 119.833 120.400 0.066 0.000 2.615 27 D HA 0.586 5.228 4.640 0.002 0.000 0.267 27 D C 0.445 176.800 176.300 0.091 0.000 1.236 27 D CA 0.506 54.559 54.000 0.090 0.000 0.839 27 D CB 1.089 41.970 40.800 0.136 0.000 1.380 27 D HN 0.672 nan 8.370 nan 0.000 0.433 28 S N -0.552 115.212 115.700 0.107 0.000 2.614 28 S HA 0.189 4.660 4.470 0.002 0.000 0.265 28 S C 1.146 175.858 174.600 0.188 0.000 1.303 28 S CA -0.437 57.823 58.200 0.101 0.000 1.000 28 S CB 1.345 64.593 63.200 0.081 0.000 0.935 28 S HN 0.320 nan 8.310 nan 0.000 0.551 29 V N 1.626 121.613 119.914 0.121 0.000 3.217 29 V HA -0.021 4.100 4.120 0.002 0.000 0.264 29 V C 2.102 178.473 176.094 0.461 0.000 1.135 29 V CA 1.946 64.345 62.300 0.165 0.000 1.142 29 V CB -1.167 30.641 31.823 -0.025 0.000 0.754 29 V HN 1.135 nan 8.190 nan 0.000 0.484 30 T N -2.818 111.910 114.554 0.290 0.000 3.107 30 T HA 0.024 4.375 4.350 0.002 0.000 0.249 30 T C 1.552 176.365 174.700 0.188 0.000 1.096 30 T CA 0.708 62.954 62.100 0.243 0.000 1.012 30 T CB -0.101 68.812 68.868 0.075 0.000 0.977 30 T HN 0.614 nan 8.240 nan 0.000 0.527 31 S N -0.177 115.689 115.700 0.275 0.000 2.593 31 S HA 0.252 4.723 4.470 0.002 0.000 0.217 31 S C 0.114 174.805 174.600 0.152 0.000 0.966 31 S CA -0.244 58.059 58.200 0.172 0.000 0.914 31 S CB -0.210 63.099 63.200 0.183 0.000 0.776 31 S HN 0.568 nan 8.310 nan 0.000 0.523 32 D N -1.204 119.285 120.400 0.149 0.000 2.809 32 D HA 0.272 4.913 4.640 0.002 0.000 0.336 32 D C -1.784 174.148 176.300 -0.614 0.000 1.367 32 D CA -0.702 53.108 54.000 -0.318 0.000 0.815 32 D CB 0.127 40.485 40.800 -0.737 0.000 1.381 32 D HN 0.178 nan 8.370 nan 0.000 0.471 33 Y N 0.103 119.690 120.300 -1.188 0.000 2.334 33 Y HA 0.503 5.055 4.550 0.002 0.000 0.328 33 Y C -0.255 174.968 175.900 -1.129 0.000 1.130 33 Y CA -0.898 56.477 58.100 -1.208 0.000 1.163 33 Y CB 1.321 38.662 38.460 -1.865 0.000 1.207 33 Y HN 0.184 nan 8.280 nan 0.000 0.471 34 W N 1.368 122.516 121.300 -0.253 0.000 2.781 34 W HA 0.580 5.241 4.660 0.002 0.000 0.345 34 W C -0.603 175.774 176.519 -0.237 0.000 1.085 34 W CA -0.675 56.436 57.345 -0.391 0.000 1.198 34 W CB 1.801 30.603 29.460 -1.097 0.000 1.423 34 W HN 0.409 nan 8.180 nan 0.000 0.532 35 S N 0.156 115.890 115.700 0.058 0.000 2.704 35 S HA 0.747 5.218 4.470 0.002 0.000 0.296 35 S C -1.782 172.747 174.600 -0.118 0.000 1.138 35 S CA -0.955 57.275 58.200 0.050 0.000 0.875 35 S CB 1.556 64.706 63.200 -0.083 0.000 1.151 35 S HN 0.500 nan 8.310 nan 0.000 0.500 36 W N 0.324 121.682 121.300 0.097 0.000 2.656 36 W HA 0.749 5.410 4.660 0.002 0.000 0.327 36 W C -0.783 175.704 176.519 -0.054 0.000 1.041 36 W CA -0.590 56.819 57.345 0.107 0.000 1.229 36 W CB 1.608 31.192 29.460 0.207 0.000 1.397 36 W HN 0.566 nan 8.180 nan 0.000 0.479 37 I N 4.170 124.879 120.570 0.232 0.000 2.647 37 I HA 0.543 4.715 4.170 0.002 0.000 0.295 37 I C -0.291 175.960 176.117 0.223 0.000 1.078 37 I CA -1.420 59.960 61.300 0.133 0.000 1.048 37 I CB 2.156 40.190 38.000 0.056 0.000 1.239 37 I HN 0.392 nan 8.210 nan 0.000 0.421 38 R N 4.106 124.603 120.500 -0.005 0.000 2.807 38 R HA 0.661 5.002 4.340 0.002 0.000 0.276 38 R C -1.523 174.587 176.300 -0.316 0.000 0.979 38 R CA -1.034 54.852 56.100 -0.357 0.000 0.928 38 R CB 2.607 32.371 30.300 -0.893 0.000 1.191 38 R HN 0.546 nan 8.270 nan 0.000 0.471 39 K N 2.977 123.196 120.400 -0.301 0.000 2.450 39 K HA 0.323 4.644 4.320 0.002 0.000 0.257 39 K C -1.415 175.033 176.600 -0.252 0.000 0.953 39 K CA -0.589 55.606 56.287 -0.153 0.000 0.844 39 K CB 0.921 33.513 32.500 0.153 0.000 1.103 39 K HN 0.396 nan 8.250 nan 0.000 0.429 40 F N 3.997 123.965 119.950 0.029 0.000 2.370 40 F HA 0.375 4.903 4.527 0.002 0.000 0.319 40 F C -1.493 174.333 175.800 0.043 0.000 1.129 40 F CA -2.167 55.847 58.000 0.023 0.000 1.109 40 F CB 0.134 39.146 39.000 0.020 0.000 1.262 40 F HN 0.460 nan 8.300 nan 0.000 0.534 41 P HA 0.127 nan 4.420 nan 0.000 0.268 41 P C 0.326 177.713 177.300 0.145 0.000 1.208 41 P CA 0.496 63.692 63.100 0.161 0.000 0.777 41 P CB 0.647 32.430 31.700 0.137 0.000 0.875 42 G N 1.803 110.668 108.800 0.108 0.000 2.132 42 G HA2 -0.250 3.711 3.960 0.002 0.000 0.228 42 G HA3 -0.250 3.711 3.960 0.002 0.000 0.228 42 G C 0.335 175.292 174.900 0.095 0.000 1.000 42 G CA -0.044 45.110 45.100 0.090 0.000 0.693 42 G HN 0.636 nan 8.290 nan 0.000 0.515 43 N N -0.782 117.977 118.700 0.099 0.000 2.725 43 N HA -0.153 4.588 4.740 0.002 0.000 0.251 43 N C -0.023 175.554 175.510 0.111 0.000 1.031 43 N CA 1.906 55.010 53.050 0.089 0.000 0.720 43 N CB -0.551 37.971 38.487 0.059 0.000 0.930 43 N HN 0.829 nan 8.380 nan 0.000 0.543 44 K N 0.854 121.354 120.400 0.166 0.000 2.334 44 K HA 0.413 4.734 4.320 0.002 0.000 0.265 44 K C 0.278 177.013 176.600 0.225 0.000 1.039 44 K CA -0.375 56.042 56.287 0.217 0.000 0.920 44 K CB 1.280 33.952 32.500 0.286 0.000 1.160 44 K HN 0.102 nan 8.250 nan 0.000 0.451 45 L N 2.361 123.684 121.223 0.167 0.000 2.334 45 L HA 0.343 4.684 4.340 0.002 0.000 0.277 45 L C 0.057 177.043 176.870 0.194 0.000 1.075 45 L CA -0.294 54.630 54.840 0.139 0.000 0.804 45 L CB 1.153 43.295 42.059 0.138 0.000 1.174 45 L HN 0.612 nan 8.230 nan 0.000 0.438 46 E N 2.065 122.355 120.200 0.151 0.000 2.246 46 E HA 0.166 4.518 4.350 0.002 0.000 0.266 46 E C -1.686 175.077 176.600 0.271 0.000 0.880 46 E CA -0.740 55.800 56.400 0.232 0.000 0.762 46 E CB 1.491 31.314 29.700 0.206 0.000 1.180 46 E HN 0.455 nan 8.360 nan 0.000 0.416 47 Y N 6.056 126.529 120.300 0.288 0.000 2.613 47 Y HA 0.108 4.659 4.550 0.002 0.000 0.354 47 Y C 1.152 177.285 175.900 0.388 0.000 1.063 47 Y CA 0.110 58.390 58.100 0.301 0.000 1.384 47 Y CB 0.382 39.001 38.460 0.265 0.000 1.199 47 Y HN 0.731 nan 8.280 nan 0.000 0.517 48 M N 3.218 123.013 119.600 0.326 0.000 2.117 48 M HA 0.010 4.492 4.480 0.002 0.000 0.262 48 M C 1.117 177.729 176.300 0.521 0.000 1.065 48 M CA 1.706 57.238 55.300 0.387 0.000 1.114 48 M CB -0.199 32.589 32.600 0.314 0.000 1.361 48 M HN 0.796 nan 8.290 nan 0.000 0.408 49 G N -1.368 107.751 108.800 0.531 0.000 2.320 49 G HA2 0.363 4.324 3.960 0.002 0.000 0.297 49 G HA3 0.363 4.324 3.960 0.002 0.000 0.297 49 G C -2.206 173.058 174.900 0.607 0.000 1.344 49 G CA -0.710 44.757 45.100 0.612 0.000 0.851 49 G HN 0.330 nan 8.290 nan 0.000 0.567 50 Y N -1.439 119.105 120.300 0.406 0.000 2.670 50 Y HA 0.860 5.411 4.550 0.002 0.000 0.334 50 Y C -1.293 174.664 175.900 0.095 0.000 1.185 50 Y CA -1.669 56.593 58.100 0.270 0.000 1.053 50 Y CB 1.705 40.384 38.460 0.364 0.000 1.298 50 Y HN 0.935 nan 8.280 nan 0.000 0.459 51 I N 3.028 123.687 120.570 0.148 0.000 2.582 51 I HA 0.591 4.763 4.170 0.002 0.000 0.292 51 I C -0.710 175.220 176.117 -0.312 0.000 1.066 51 I CA -0.682 60.550 61.300 -0.112 0.000 1.053 51 I CB 2.039 40.022 38.000 -0.028 0.000 1.241 51 I HN 0.974 nan 8.210 nan 0.000 0.421 52 S N 5.200 120.550 115.700 -0.582 0.000 2.652 52 S HA 0.220 4.691 4.470 0.002 0.000 0.270 52 S C 0.471 174.798 174.600 -0.454 0.000 1.243 52 S CA -0.457 57.045 58.200 -1.165 0.000 0.999 52 S CB 0.874 63.381 63.200 -1.155 0.000 0.973 52 S HN 0.668 nan 8.310 nan 0.000 0.544 53 Y N 0.063 120.262 120.300 -0.168 0.000 2.553 53 Y HA 0.258 4.809 4.550 0.002 0.000 0.303 53 Y C 1.527 177.423 175.900 -0.007 0.000 1.194 53 Y CA -0.489 57.613 58.100 0.004 0.000 1.305 53 Y CB -1.614 36.898 38.460 0.086 0.000 1.045 53 Y HN 0.687 nan 8.280 nan 0.000 0.514 54 S N -1.563 114.225 115.700 0.148 0.000 2.539 54 S HA 0.491 4.962 4.470 0.002 0.000 0.221 54 S C 1.671 176.277 174.600 0.010 0.000 0.987 54 S CA 0.105 58.373 58.200 0.114 0.000 0.929 54 S CB -0.163 63.088 63.200 0.085 0.000 0.832 54 S HN 0.818 nan 8.310 nan 0.000 0.492 55 G N 0.924 109.702 108.800 -0.037 0.000 2.217 55 G HA2 -0.249 3.712 3.960 0.002 0.000 0.246 55 G HA3 -0.249 3.712 3.960 0.002 0.000 0.246 55 G C 0.184 174.996 174.900 -0.146 0.000 0.990 55 G CA 0.039 45.106 45.100 -0.056 0.000 0.627 55 G HN 0.637 nan 8.290 nan 0.000 0.522 56 S N 1.200 116.765 115.700 -0.226 0.000 2.572 56 S HA 0.560 5.032 4.470 0.002 0.000 0.279 56 S C 0.598 174.858 174.600 -0.567 0.000 1.341 56 S CA 0.739 58.711 58.200 -0.380 0.000 1.043 56 S CB 1.283 64.266 63.200 -0.361 0.000 0.887 56 S HN 1.288 nan 8.310 nan 0.000 0.516 57 T N 0.388 114.459 114.554 -0.806 0.000 2.893 57 T HA 0.698 5.049 4.350 0.002 0.000 0.291 57 T C -1.469 172.337 174.700 -1.490 0.000 1.028 57 T CA -0.688 60.843 62.100 -0.949 0.000 0.995 57 T CB 0.759 69.197 68.868 -0.716 0.000 1.051 57 T HN 0.424 nan 8.240 nan 0.000 0.470 58 Y N 0.628 120.367 120.300 -0.935 0.000 2.373 58 Y HA 0.600 5.151 4.550 0.002 0.000 0.336 58 Y C -1.134 174.488 175.900 -0.462 0.000 0.979 58 Y CA -1.187 56.492 58.100 -0.702 0.000 1.080 58 Y CB 1.611 39.648 38.460 -0.704 0.000 1.190 58 Y HN 0.648 nan 8.280 nan 0.000 0.446 59 Y N 1.050 121.422 120.300 0.120 0.000 2.468 59 Y HA 0.306 4.857 4.550 0.002 0.000 0.342 59 Y C 0.257 176.295 175.900 0.230 0.000 1.021 59 Y CA -1.605 56.604 58.100 0.183 0.000 1.079 59 Y CB 0.860 39.398 38.460 0.129 0.000 1.226 59 Y HN 0.545 nan 8.280 nan 0.000 0.460 60 H N 5.943 125.237 119.070 0.372 0.000 3.046 60 H HA 0.035 4.593 4.556 0.002 0.000 0.303 60 H C -1.617 173.843 175.328 0.219 0.000 1.002 60 H CA -1.532 54.683 56.048 0.278 0.000 1.460 60 H CB 1.309 31.239 29.762 0.280 0.000 1.493 60 H HN 0.437 nan 8.280 nan 0.000 0.559 61 P HA -0.183 nan 4.420 nan 0.000 0.218 61 P C 1.526 179.008 177.300 0.303 0.000 1.146 61 P CA 1.142 64.393 63.100 0.251 0.000 0.813 61 P CB 0.295 32.075 31.700 0.133 0.000 0.778 62 S N -1.116 114.888 115.700 0.507 0.000 2.447 62 S HA -0.045 4.427 4.470 0.002 0.000 0.233 62 S C 1.364 176.048 174.600 0.138 0.000 1.006 62 S CA 0.267 58.614 58.200 0.246 0.000 0.957 62 S CB -0.676 62.594 63.200 0.118 0.000 0.773 62 S HN -0.057 nan 8.310 nan 0.000 0.507 63 L N 2.523 123.852 121.223 0.177 0.000 2.779 63 L HA 0.303 4.645 4.340 0.002 0.000 0.239 63 L C 0.517 177.436 176.870 0.081 0.000 1.245 63 L CA 0.293 55.197 54.840 0.107 0.000 1.064 63 L CB -1.217 40.916 42.059 0.124 0.000 1.350 63 L HN 0.133 nan 8.230 nan 0.000 0.455 64 K N 1.147 121.602 120.400 0.092 0.000 2.290 64 K HA -0.222 4.099 4.320 0.002 0.000 0.237 64 K C 1.195 177.817 176.600 0.036 0.000 1.358 64 K CA 0.780 57.109 56.287 0.070 0.000 1.371 64 K CB -0.845 31.688 32.500 0.056 0.000 0.826 64 K HN 0.610 nan 8.250 nan 0.000 0.512 65 S N -0.150 115.570 115.700 0.034 0.000 3.402 65 S HA -0.310 4.161 4.470 0.002 0.000 0.329 65 S C 0.624 175.191 174.600 -0.055 0.000 1.194 65 S CA 1.768 59.964 58.200 -0.007 0.000 0.951 65 S CB -1.083 62.127 63.200 0.017 0.000 0.975 65 S HN 0.751 nan 8.310 nan 0.000 0.574 66 R N -0.159 120.301 120.500 -0.066 0.000 2.312 66 R HA 0.534 4.875 4.340 0.002 0.000 0.205 66 R C 0.985 177.204 176.300 -0.136 0.000 0.904 66 R CA 0.682 56.738 56.100 -0.074 0.000 1.052 66 R CB 0.368 30.647 30.300 -0.036 0.000 1.014 66 R HN 0.755 nan 8.270 nan 0.000 0.503 67 I N -0.046 120.381 120.570 -0.239 0.000 2.525 67 I HA 0.292 4.463 4.170 0.002 0.000 0.301 67 I C -0.968 174.783 176.117 -0.609 0.000 0.992 67 I CA -0.519 60.558 61.300 -0.372 0.000 1.162 67 I CB 1.872 39.657 38.000 -0.357 0.000 1.332 67 I HN -0.133 nan 8.210 nan 0.000 0.458 68 S N 7.397 122.865 115.700 -0.385 0.000 2.619 68 S HA 0.601 5.073 4.470 0.002 0.000 0.280 68 S C -1.072 173.550 174.600 0.038 0.000 1.150 68 S CA -0.621 57.459 58.200 -0.200 0.000 0.978 68 S CB 0.947 64.099 63.200 -0.079 0.000 1.041 68 S HN 0.497 nan 8.310 nan 0.000 0.485 69 I N 4.566 125.319 120.570 0.305 0.000 2.406 69 I HA 0.470 4.641 4.170 0.002 0.000 0.290 69 I C 0.167 176.500 176.117 0.361 0.000 0.999 69 I CA -0.423 61.132 61.300 0.424 0.000 1.124 69 I CB 2.179 40.537 38.000 0.597 0.000 1.289 69 I HN 0.743 nan 8.210 nan 0.000 0.441 70 T N 3.074 117.865 114.554 0.396 0.000 2.887 70 T HA 0.795 5.146 4.350 0.002 0.000 0.292 70 T C -0.605 174.347 174.700 0.420 0.000 1.087 70 T CA -1.067 61.242 62.100 0.347 0.000 1.009 70 T CB 2.353 71.398 68.868 0.295 0.000 1.203 70 T HN 0.757 nan 8.240 nan 0.000 0.518 71 R N -0.130 120.561 120.500 0.318 0.000 2.808 71 R HA 0.732 5.073 4.340 0.002 0.000 0.272 71 R C -1.888 174.566 176.300 0.257 0.000 0.995 71 R CA -0.889 55.362 56.100 0.252 0.000 0.917 71 R CB 1.757 32.155 30.300 0.164 0.000 1.217 71 R HN 0.599 nan 8.270 nan 0.000 0.471 72 D N 1.799 122.323 120.400 0.206 0.000 2.440 72 D HA 0.085 4.726 4.640 0.002 0.000 0.252 72 D C 0.515 176.875 176.300 0.100 0.000 1.180 72 D CA -0.414 53.699 54.000 0.189 0.000 0.894 72 D CB 1.973 42.933 40.800 0.268 0.000 1.111 72 D HN 0.730 nan 8.370 nan 0.000 0.544 73 T N -0.168 114.439 114.554 0.088 0.000 2.995 73 T HA -0.141 4.210 4.350 0.002 0.000 0.269 73 T C 1.733 176.463 174.700 0.049 0.000 1.091 73 T CA 1.341 63.480 62.100 0.065 0.000 1.128 73 T CB -0.056 68.852 68.868 0.066 0.000 0.891 73 T HN 0.249 nan 8.240 nan 0.000 0.492 74 S N 1.725 117.457 115.700 0.053 0.000 2.414 74 S HA 0.082 4.553 4.470 0.002 0.000 0.227 74 S C 1.868 176.489 174.600 0.035 0.000 1.022 74 S CA 0.188 58.413 58.200 0.041 0.000 0.958 74 S CB -0.318 62.906 63.200 0.041 0.000 0.797 74 S HN 0.574 nan 8.310 nan 0.000 0.493 75 K N 0.983 121.410 120.400 0.044 0.000 2.374 75 K HA 0.244 4.565 4.320 0.002 0.000 0.196 75 K C -0.318 176.280 176.600 -0.003 0.000 1.023 75 K CA -0.064 56.242 56.287 0.031 0.000 1.103 75 K CB -0.017 32.521 32.500 0.062 0.000 0.848 75 K HN 0.203 nan 8.250 nan 0.000 0.528 76 N N 2.666 121.361 118.700 -0.008 0.000 2.714 76 N HA -0.181 4.561 4.740 0.002 0.000 0.253 76 N C -1.130 174.308 175.510 -0.119 0.000 1.024 76 N CA 1.112 54.132 53.050 -0.049 0.000 0.726 76 N CB -0.885 37.576 38.487 -0.043 0.000 0.908 76 N HN 0.456 nan 8.380 nan 0.000 0.542 77 Q N -0.269 119.451 119.800 -0.135 0.000 2.456 77 Q HA 0.627 4.969 4.340 0.002 0.000 0.284 77 Q C -0.916 174.873 176.000 -0.351 0.000 1.061 77 Q CA -0.938 54.689 55.803 -0.293 0.000 0.799 77 Q CB 2.059 30.595 28.738 -0.336 0.000 1.445 77 Q HN 0.359 nan 8.270 nan 0.000 0.411 78 Y N -1.729 118.187 120.300 -0.639 0.000 2.581 78 Y HA 0.768 5.320 4.550 0.002 0.000 0.345 78 Y C -1.653 173.951 175.900 -0.493 0.000 1.036 78 Y CA -1.167 56.635 58.100 -0.496 0.000 1.042 78 Y CB 1.055 39.417 38.460 -0.163 0.000 1.289 78 Y HN 0.553 nan 8.280 nan 0.000 0.471 79 Y N 1.368 121.926 120.300 0.430 0.000 2.602 79 Y HA 0.716 5.268 4.550 0.002 0.000 0.342 79 Y C -1.211 174.836 175.900 0.245 0.000 1.029 79 Y CA -1.382 56.897 58.100 0.298 0.000 1.080 79 Y CB 2.039 40.559 38.460 0.099 0.000 1.284 79 Y HN 0.719 nan 8.280 nan 0.000 0.485 80 L N 1.648 122.779 121.223 -0.154 0.000 2.381 80 L HA 0.574 4.915 4.340 0.002 0.000 0.274 80 L C -1.449 175.209 176.870 -0.354 0.000 0.988 80 L CA -0.496 53.975 54.840 -0.614 0.000 0.824 80 L CB 1.886 42.915 42.059 -1.717 0.000 1.263 80 L HN 0.708 nan 8.230 nan 0.000 0.410 81 Q N 4.779 124.442 119.800 -0.229 0.000 2.290 81 Q HA 0.568 4.909 4.340 0.002 0.000 0.269 81 Q C -1.688 174.203 176.000 -0.181 0.000 1.016 81 Q CA -0.584 55.109 55.803 -0.184 0.000 0.754 81 Q CB 2.600 31.268 28.738 -0.118 0.000 1.247 81 Q HN 0.623 nan 8.270 nan 0.000 0.451 82 L N 3.777 124.895 121.223 -0.175 0.000 2.342 82 L HA 0.459 4.801 4.340 0.002 0.000 0.276 82 L C -0.973 175.841 176.870 -0.094 0.000 0.997 82 L CA -0.349 54.416 54.840 -0.126 0.000 0.838 82 L CB 0.979 42.979 42.059 -0.098 0.000 1.224 82 L HN 0.504 nan 8.230 nan 0.000 0.416 83 N N 2.195 120.848 118.700 -0.079 0.000 2.424 83 N HA 0.153 4.894 4.740 0.002 0.000 0.257 83 N C 0.202 175.690 175.510 -0.037 0.000 1.250 83 N CA 0.055 53.069 53.050 -0.059 0.000 0.946 83 N CB 0.607 39.061 38.487 -0.054 0.000 1.175 83 N HN 0.607 nan 8.380 nan 0.000 0.477 84 S N -1.468 114.213 115.700 -0.032 0.000 3.317 84 S HA -0.125 4.346 4.470 0.002 0.000 0.358 84 S C 0.658 175.252 174.600 -0.010 0.000 0.945 84 S CA 0.364 58.552 58.200 -0.020 0.000 1.279 84 S CB -2.026 61.164 63.200 -0.017 0.000 0.905 84 S HN 0.523 nan 8.310 nan 0.000 0.507 85 V N -0.585 119.324 119.914 -0.009 0.000 3.096 85 V HA 0.773 4.894 4.120 0.002 0.000 0.306 85 V C 0.714 176.818 176.094 0.016 0.000 1.088 85 V CA 0.151 62.458 62.300 0.011 0.000 1.129 85 V CB 1.251 33.080 31.823 0.011 0.000 1.014 85 V HN 0.791 nan 8.190 nan 0.000 0.486 86 T N -1.354 113.220 114.554 0.033 0.000 2.804 86 T HA 0.370 4.721 4.350 0.002 0.000 0.290 86 T C 0.810 175.538 174.700 0.046 0.000 1.099 86 T CA 0.156 62.271 62.100 0.025 0.000 1.011 86 T CB 1.098 69.973 68.868 0.013 0.000 1.291 86 T HN 0.659 nan 8.240 nan 0.000 0.523 87 T N 1.042 115.617 114.554 0.034 0.000 2.822 87 T HA -0.084 4.267 4.350 0.002 0.000 0.270 87 T C 1.563 176.304 174.700 0.069 0.000 1.064 87 T CA 1.371 63.501 62.100 0.049 0.000 1.131 87 T CB -0.365 68.517 68.868 0.023 0.000 0.858 87 T HN 0.591 nan 8.240 nan 0.000 0.483 88 E N 1.230 121.456 120.200 0.044 0.000 2.338 88 E HA -0.078 4.274 4.350 0.002 0.000 0.197 88 E C 1.248 177.929 176.600 0.135 0.000 1.007 88 E CA 0.667 57.079 56.400 0.020 0.000 0.849 88 E CB -0.121 29.551 29.700 -0.046 0.000 0.774 88 E HN 0.559 nan 8.360 nan 0.000 0.506 89 D N 0.462 120.975 120.400 0.189 0.000 2.339 89 D HA -0.000 4.641 4.640 0.002 0.000 0.217 89 D C 0.016 176.524 176.300 0.346 0.000 1.050 89 D CA 0.234 54.419 54.000 0.308 0.000 0.856 89 D CB 0.294 41.225 40.800 0.218 0.000 0.922 89 D HN -0.046 nan 8.370 nan 0.000 0.518 90 T N 1.421 116.139 114.554 0.274 0.000 2.853 90 T HA 0.469 4.820 4.350 0.002 0.000 0.298 90 T C 0.270 175.132 174.700 0.270 0.000 0.978 90 T CA -0.010 62.242 62.100 0.253 0.000 1.152 90 T CB 1.214 70.201 68.868 0.198 0.000 0.914 90 T HN 0.166 nan 8.240 nan 0.000 0.539 91 A N 3.069 126.018 122.820 0.214 0.000 2.361 91 A HA 0.622 4.943 4.320 0.002 0.000 0.297 91 A C -0.596 176.973 177.584 -0.025 0.000 1.036 91 A CA -1.010 51.033 52.037 0.010 0.000 0.589 91 A CB 0.596 19.390 19.000 -0.343 0.000 1.418 91 A HN 0.559 nan 8.150 nan 0.000 0.539 92 T N 1.231 115.669 114.554 -0.193 0.000 2.767 92 T HA 0.603 4.954 4.350 0.002 0.000 0.288 92 T C -1.319 173.093 174.700 -0.481 0.000 0.963 92 T CA 0.422 62.380 62.100 -0.237 0.000 1.019 92 T CB 0.066 68.775 68.868 -0.265 0.000 0.923 92 T HN 0.337 nan 8.240 nan 0.000 0.468 93 Y N 2.301 122.396 120.300 -0.342 0.000 2.360 93 Y HA 0.546 5.098 4.550 0.002 0.000 0.337 93 Y C -0.355 175.428 175.900 -0.194 0.000 1.039 93 Y CA -1.014 56.988 58.100 -0.164 0.000 1.109 93 Y CB 1.012 39.454 38.460 -0.030 0.000 1.201 93 Y HN 0.588 nan 8.280 nan 0.000 0.458 94 Y N 1.134 121.654 120.300 0.366 0.000 2.512 94 Y HA 0.617 5.168 4.550 0.002 0.000 0.348 94 Y C -0.152 175.857 175.900 0.182 0.000 0.990 94 Y CA -1.473 56.816 58.100 0.314 0.000 1.033 94 Y CB 1.437 40.145 38.460 0.413 0.000 1.259 94 Y HN 0.693 nan 8.280 nan 0.000 0.461 95 c N 0.559 119.208 118.600 0.082 0.000 2.454 95 c HA 1.060 5.631 4.570 0.002 0.000 0.336 95 c C -0.109 173.853 174.090 -0.213 0.000 1.189 95 c CA -0.710 55.382 56.329 -0.396 0.000 1.877 95 c CB 0.634 42.543 42.510 -1.001 0.000 2.348 95 c HN 1.159 nan 8.230 nan 0.000 0.508 96 A N 1.383 124.062 122.820 -0.235 0.000 2.566 96 A HA 0.790 5.111 4.320 0.002 0.000 0.290 96 A C -0.328 177.251 177.584 -0.009 0.000 1.071 96 A CA 0.080 51.947 52.037 -0.283 0.000 0.658 96 A CB 0.235 18.552 19.000 -1.137 0.000 1.285 96 A HN 2.167 nan 8.150 nan 0.000 0.427 97 S N 1.187 116.911 115.700 0.040 0.000 2.562 97 S HA 0.243 4.714 4.470 0.002 0.000 0.281 97 S C 1.045 175.640 174.600 -0.008 0.000 1.333 97 S CA 0.283 58.467 58.200 -0.026 0.000 1.052 97 S CB 0.245 63.383 63.200 -0.104 0.000 0.884 97 S HN 1.883 nan 8.310 nan 0.000 0.506 98 W N 2.597 123.738 121.300 -0.266 0.000 2.389 98 W HA 0.042 4.703 4.660 0.002 0.000 0.267 98 W C 1.046 177.495 176.519 -0.116 0.000 1.219 98 W CA 0.874 58.131 57.345 -0.148 0.000 1.189 98 W CB -1.737 27.556 29.460 -0.279 0.000 1.129 98 W HN 0.757 nan 8.180 nan 0.000 0.581 99 G N 0.153 108.775 108.800 -0.298 0.000 2.683 99 G HA2 0.254 4.215 3.960 0.002 0.000 0.213 99 G HA3 0.254 4.215 3.960 0.002 0.000 0.213 99 G C 1.517 176.328 174.900 -0.147 0.000 1.142 99 G CA 0.608 45.455 45.100 -0.422 0.000 0.793 99 G HN 0.836 nan 8.290 nan 0.000 0.534 100 G N 0.334 109.087 108.800 -0.079 0.000 2.175 100 G HA2 -0.274 3.687 3.960 0.002 0.000 0.244 100 G HA3 -0.274 3.687 3.960 0.002 0.000 0.244 100 G C 0.718 175.777 174.900 0.266 0.000 0.982 100 G CA 0.694 45.856 45.100 0.105 0.000 0.641 100 G HN 0.458 nan 8.290 nan 0.000 0.527 101 D N -0.899 119.562 120.400 0.101 0.000 2.219 101 D HA 0.279 4.920 4.640 0.002 0.000 0.205 101 D C 0.968 177.388 176.300 0.199 0.000 0.970 101 D CA 1.661 55.735 54.000 0.124 0.000 0.851 101 D CB 0.616 41.444 40.800 0.046 0.000 0.943 101 D HN 0.641 nan 8.370 nan 0.000 0.488 102 V N -0.296 119.738 119.914 0.200 0.000 2.808 102 V HA 0.528 4.649 4.120 0.002 0.000 0.308 102 V C -1.888 174.342 176.094 0.227 0.000 1.099 102 V CA -0.813 61.644 62.300 0.262 0.000 0.920 102 V CB 1.389 33.340 31.823 0.213 0.000 1.014 102 V HN 0.045 nan 8.190 nan 0.000 0.425 103 W N 3.150 124.498 121.300 0.080 0.000 2.962 103 W HA 0.818 5.479 4.660 0.002 0.000 0.341 103 W C 0.550 177.120 176.519 0.085 0.000 1.155 103 W CA -0.182 57.208 57.345 0.075 0.000 1.165 103 W CB 1.938 31.410 29.460 0.020 0.000 1.435 103 W HN 0.879 nan 8.180 nan 0.000 0.546 104 G N 0.132 109.135 108.800 0.337 0.000 2.588 104 G HA2 0.460 4.422 3.960 0.002 0.000 0.281 104 G HA3 0.460 4.422 3.960 0.002 0.000 0.281 104 G C 0.559 175.642 174.900 0.305 0.000 1.236 104 G CA -0.094 45.144 45.100 0.231 0.000 0.969 104 G HN 0.713 nan 8.290 nan 0.000 0.504 105 A N -1.369 121.577 122.820 0.210 0.000 2.167 105 A HA 0.511 4.832 4.320 0.002 0.000 0.214 105 A C 1.503 179.233 177.584 0.243 0.000 1.151 105 A CA 1.444 53.599 52.037 0.197 0.000 0.735 105 A CB -0.948 18.119 19.000 0.112 0.000 0.802 105 A HN 2.558 nan 8.150 nan 0.000 0.467 106 G N -2.369 106.573 108.800 0.237 0.000 2.721 106 G HA2 0.197 4.158 3.960 0.002 0.000 0.686 106 G HA3 0.197 4.158 3.960 0.002 0.000 0.686 106 G C -0.356 174.503 174.900 -0.067 0.000 1.236 106 G CA -0.105 44.978 45.100 -0.030 0.000 0.786 106 G HN 1.112 nan 8.290 nan 0.000 0.616 107 T N 0.792 115.275 114.554 -0.118 0.000 2.952 107 T HA 0.700 5.051 4.350 0.002 0.000 0.305 107 T C 0.238 174.930 174.700 -0.013 0.000 1.064 107 T CA 0.410 62.489 62.100 -0.033 0.000 1.008 107 T CB 1.385 70.261 68.868 0.014 0.000 1.078 107 T HN 1.000 nan 8.240 nan 0.000 0.459 108 T N 3.470 118.021 114.554 -0.005 0.000 2.856 108 T HA 0.582 4.933 4.350 0.002 0.000 0.292 108 T C -0.464 174.267 174.700 0.052 0.000 0.980 108 T CA -0.415 61.707 62.100 0.036 0.000 1.091 108 T CB 0.895 69.770 68.868 0.012 0.000 0.936 108 T HN 0.453 nan 8.240 nan 0.000 0.503 109 V N 3.630 123.616 119.914 0.120 0.000 2.483 109 V HA 0.434 4.555 4.120 0.002 0.000 0.297 109 V C 0.044 176.209 176.094 0.119 0.000 1.027 109 V CA -0.833 61.498 62.300 0.052 0.000 0.855 109 V CB 2.056 33.809 31.823 -0.117 0.000 0.995 109 V HN 0.959 nan 8.190 nan 0.000 0.424 110 T N 4.144 118.759 114.554 0.102 0.000 2.797 110 T HA 0.529 4.880 4.350 0.002 0.000 0.279 110 T C -0.259 174.529 174.700 0.146 0.000 0.991 110 T CA -0.403 61.790 62.100 0.156 0.000 0.979 110 T CB 1.693 70.681 68.868 0.200 0.000 0.943 110 T HN 0.341 nan 8.240 nan 0.000 0.444 111 V N 3.451 123.448 119.914 0.138 0.000 2.364 111 V HA 0.712 4.833 4.120 0.002 0.000 0.272 111 V C 0.203 176.353 176.094 0.094 0.000 1.036 111 V CA -0.256 62.102 62.300 0.097 0.000 0.880 111 V CB 0.882 32.752 31.823 0.077 0.000 0.991 111 V HN 0.957 nan 8.190 nan 0.000 0.460 112 S N 3.201 118.948 115.700 0.079 0.000 2.567 112 S HA 0.407 4.879 4.470 0.002 0.000 0.270 112 S C 0.286 174.852 174.600 -0.056 0.000 1.152 112 S CA -0.264 57.939 58.200 0.005 0.000 0.835 112 S CB 2.260 65.480 63.200 0.032 0.000 1.115 112 S HN 0.523 nan 8.310 nan 0.000 0.459 113 S N 1.450 117.068 115.700 -0.137 0.000 2.540 113 S HA 0.440 4.911 4.470 0.002 0.000 0.218 113 S C 0.742 175.204 174.600 -0.230 0.000 0.977 113 S CA 0.176 58.296 58.200 -0.132 0.000 0.918 113 S CB 0.097 63.235 63.200 -0.102 0.000 0.806 113 S HN 0.974 nan 8.310 nan 0.000 0.496 114 A N 2.930 125.468 122.820 -0.470 0.000 2.448 114 A HA 0.394 4.715 4.320 0.002 0.000 0.239 114 A C 0.489 177.784 177.584 -0.481 0.000 1.080 114 A CA -0.193 51.411 52.037 -0.722 0.000 0.779 114 A CB 0.240 18.287 19.000 -1.589 0.000 1.026 114 A HN 0.466 nan 8.150 nan 0.000 0.499 115 K N 0.591 120.850 120.400 -0.235 0.000 2.267 115 K HA 0.522 4.844 4.320 0.002 0.000 0.246 115 K C -0.802 175.941 176.600 0.238 0.000 0.954 115 K CA -0.545 55.767 56.287 0.042 0.000 0.824 115 K CB 0.912 33.424 32.500 0.019 0.000 1.167 115 K HN 0.434 nan 8.250 nan 0.000 0.431 116 T N 2.277 117.016 114.554 0.308 0.000 2.849 116 T HA 0.037 4.388 4.350 0.002 0.000 0.289 116 T C -0.522 174.343 174.700 0.274 0.000 1.010 116 T CA 0.537 62.838 62.100 0.335 0.000 1.161 116 T CB -0.086 68.902 68.868 0.199 0.000 0.989 116 T HN 0.572 nan 8.240 nan 0.000 0.523 117 T N 2.605 117.369 114.554 0.349 0.000 2.991 117 T HA 0.587 4.939 4.350 0.002 0.000 0.303 117 T C 0.032 174.873 174.700 0.236 0.000 1.015 117 T CA -0.774 61.471 62.100 0.241 0.000 1.007 117 T CB 1.503 70.479 68.868 0.181 0.000 1.034 117 T HN 0.757 nan 8.240 nan 0.000 0.446 118 A N 5.059 127.983 122.820 0.174 0.000 2.445 118 A HA 0.623 4.944 4.320 0.002 0.000 0.242 118 A C -2.059 175.528 177.584 0.005 0.000 1.075 118 A CA -1.038 51.068 52.037 0.114 0.000 0.777 118 A CB -0.275 18.781 19.000 0.093 0.000 1.013 118 A HN 0.550 nan 8.150 nan 0.000 0.493 119 P HA 0.243 nan 4.420 nan 0.000 0.276 119 P C -0.536 176.686 177.300 -0.130 0.000 1.244 119 P CA -0.293 62.754 63.100 -0.088 0.000 0.801 119 P CB 1.127 32.679 31.700 -0.248 0.000 1.006 120 S N 0.367 115.959 115.700 -0.181 0.000 2.480 120 S HA 0.364 4.835 4.470 0.002 0.000 0.286 120 S C -0.103 174.152 174.600 -0.576 0.000 1.180 120 S CA -0.558 57.415 58.200 -0.377 0.000 1.075 120 S CB 0.604 63.541 63.200 -0.438 0.000 0.996 120 S HN 0.197 nan 8.310 nan 0.000 0.487 121 V N 4.844 124.438 119.914 -0.533 0.000 2.357 121 V HA 0.410 4.531 4.120 0.002 0.000 0.284 121 V C -1.381 174.506 176.094 -0.344 0.000 1.018 121 V CA -0.668 61.396 62.300 -0.394 0.000 0.841 121 V CB 0.442 32.136 31.823 -0.214 0.000 0.991 121 V HN 0.759 nan 8.190 nan 0.000 0.437 122 Y N 6.228 126.537 120.300 0.015 0.000 2.352 122 Y HA 0.569 5.120 4.550 0.001 0.000 0.339 122 Y C -2.146 173.781 175.900 0.046 0.000 0.992 122 Y CA -3.377 54.742 58.100 0.031 0.000 1.100 122 Y CB 1.751 40.232 38.460 0.036 0.000 1.192 122 Y HN 0.410 nan 8.280 nan 0.000 0.458 123 P HA 0.267 nan 4.420 nan 0.000 0.284 123 P C -0.988 176.412 177.300 0.167 0.000 1.253 123 P CA -0.196 63.014 63.100 0.182 0.000 0.800 123 P CB 1.539 33.341 31.700 0.171 0.000 0.961 124 L N 2.740 124.059 121.223 0.159 0.000 2.295 124 L HA 0.662 5.003 4.340 0.002 0.000 0.281 124 L C 0.301 177.201 176.870 0.050 0.000 1.018 124 L CA -0.554 54.350 54.840 0.106 0.000 0.841 124 L CB 1.295 43.420 42.059 0.110 0.000 1.218 124 L HN 0.419 nan 8.230 nan 0.000 0.424 125 A N 5.071 127.919 122.820 0.047 0.000 2.435 125 A HA 0.927 5.248 4.320 0.002 0.000 0.304 125 A C -2.484 175.114 177.584 0.025 0.000 1.064 125 A CA -1.254 50.790 52.037 0.010 0.000 0.727 125 A CB 1.216 20.305 19.000 0.149 0.000 1.284 125 A HN 0.473 nan 8.150 nan 0.000 0.415 126 P HA 0.308 nan 4.420 nan 0.000 0.269 126 P C 0.432 177.776 177.300 0.073 0.000 1.215 126 P CA -0.047 63.069 63.100 0.027 0.000 0.780 126 P CB 0.503 32.211 31.700 0.014 0.000 0.898 127 V N 0.335 120.280 119.914 0.052 0.000 3.237 127 V HA 0.063 4.184 4.120 0.002 0.000 0.305 127 V C 0.717 176.849 176.094 0.064 0.000 1.096 127 V CA -0.983 61.349 62.300 0.053 0.000 1.130 127 V CB -0.963 30.880 31.823 0.033 0.000 1.048 127 V HN 0.867 nan 8.190 nan 0.000 0.484 128 C N 2.194 121.528 119.300 0.056 0.000 2.354 128 C HA 0.443 4.904 4.460 0.002 0.000 0.388 128 C C 2.014 177.035 174.990 0.052 0.000 1.441 128 C CA 0.219 59.269 59.018 0.052 0.000 1.562 128 C CB -1.706 26.056 27.740 0.036 0.000 2.552 128 C HN 2.434 nan 8.230 nan 0.000 0.583 129 G N 2.906 111.738 108.800 0.054 0.000 2.640 129 G HA2 -0.309 3.652 3.960 0.002 0.000 0.226 129 G HA3 -0.309 3.652 3.960 0.002 0.000 0.226 129 G C 0.192 175.137 174.900 0.074 0.000 1.222 129 G CA 0.932 46.062 45.100 0.051 0.000 0.729 129 G HN 1.987 nan 8.290 nan 0.000 0.516 130 D N -0.435 120.014 120.400 0.082 0.000 2.793 130 D HA 0.122 4.763 4.640 0.002 0.000 0.228 130 D C 0.442 176.802 176.300 0.099 0.000 1.168 130 D CA 2.591 56.652 54.000 0.102 0.000 0.650 130 D CB -1.754 39.148 40.800 0.169 0.000 1.052 130 D HN 1.818 nan 8.370 nan 0.000 0.420 131 T N -3.067 111.529 114.554 0.071 0.000 2.819 131 T HA 0.435 4.786 4.350 0.002 0.000 0.290 131 T C -1.364 173.366 174.700 0.050 0.000 1.804 131 T CA -0.140 61.996 62.100 0.059 0.000 1.004 131 T CB 0.229 69.144 68.868 0.079 0.000 2.059 131 T HN 1.078 nan 8.240 nan 0.000 0.530 132 T N -0.290 114.287 114.554 0.038 0.000 2.749 132 T HA 0.781 5.132 4.350 0.002 0.000 0.310 132 T C 0.410 175.125 174.700 0.025 0.000 1.496 132 T CA 0.513 62.631 62.100 0.031 0.000 1.006 132 T CB 0.851 69.732 68.868 0.023 0.000 1.457 132 T HN 2.600 nan 8.240 nan 0.000 0.497 133 G N 0.449 109.262 108.800 0.021 0.000 2.707 133 G HA2 0.126 4.087 3.960 0.002 0.000 0.686 133 G HA3 0.126 4.087 3.960 0.002 0.000 0.686 133 G C 0.577 175.488 174.900 0.019 0.000 1.315 133 G CA 0.398 45.508 45.100 0.016 0.000 0.832 133 G HN 2.152 nan 8.290 nan 0.000 0.573 134 S N -1.292 114.416 115.700 0.013 0.000 2.607 134 S HA 0.448 4.919 4.470 0.002 0.000 0.224 134 S C 1.110 175.717 174.600 0.011 0.000 0.969 134 S CA 1.424 59.633 58.200 0.013 0.000 0.927 134 S CB -0.279 62.926 63.200 0.008 0.000 0.772 134 S HN 2.348 nan 8.310 nan 0.000 0.533 135 S N -0.610 115.093 115.700 0.006 0.000 2.618 135 S HA 0.796 5.267 4.470 0.002 0.000 0.277 135 S C -1.168 173.422 174.600 -0.016 0.000 1.138 135 S CA -0.599 57.596 58.200 -0.007 0.000 0.844 135 S CB 1.830 65.017 63.200 -0.020 0.000 1.127 135 S HN 0.683 nan 8.310 nan 0.000 0.474 136 V N 1.479 121.363 119.914 -0.050 0.000 2.891 136 V HA 0.789 4.910 4.120 0.002 0.000 0.304 136 V C -0.672 175.313 176.094 -0.181 0.000 1.171 136 V CA 0.344 62.588 62.300 -0.094 0.000 0.943 136 V CB 2.018 33.797 31.823 -0.073 0.000 1.037 136 V HN 1.486 nan 8.190 nan 0.000 0.427 137 T N 6.378 120.820 114.554 -0.186 0.000 2.855 137 T HA 0.783 5.135 4.350 0.002 0.000 0.281 137 T C -0.936 173.588 174.700 -0.293 0.000 1.007 137 T CA -0.649 61.318 62.100 -0.221 0.000 1.009 137 T CB 1.330 70.127 68.868 -0.118 0.000 0.983 137 T HN 0.535 nan 8.240 nan 0.000 0.455 138 L N 1.914 122.919 121.223 -0.363 0.000 2.256 138 L HA 0.973 5.314 4.340 0.002 0.000 0.261 138 L C 0.806 177.585 176.870 -0.151 0.000 1.022 138 L CA -0.689 53.948 54.840 -0.339 0.000 0.828 138 L CB 1.373 43.131 42.059 -0.502 0.000 1.374 138 L HN 1.101 nan 8.230 nan 0.000 0.436 139 G N -1.098 107.739 108.800 0.061 0.000 2.682 139 G HA2 0.537 4.498 3.960 0.002 0.000 0.290 139 G HA3 0.537 4.498 3.960 0.002 0.000 0.290 139 G C -2.109 173.052 174.900 0.435 0.000 1.425 139 G CA -0.354 44.917 45.100 0.285 0.000 0.807 139 G HN 0.628 nan 8.290 nan 0.000 0.482 140 c N 0.358 119.189 118.600 0.385 0.000 2.551 140 c HA 0.722 5.293 4.570 0.002 0.000 0.332 140 c C -1.171 173.007 174.090 0.147 0.000 1.139 140 c CA -0.713 55.729 56.329 0.189 0.000 1.328 140 c CB 0.309 42.783 42.510 -0.060 0.000 1.903 140 c HN 0.865 nan 8.230 nan 0.000 0.459 141 L N 7.225 128.531 121.223 0.139 0.000 2.287 141 L HA 0.771 5.113 4.340 0.002 0.000 0.287 141 L C -0.764 176.147 176.870 0.070 0.000 1.022 141 L CA 0.056 54.986 54.840 0.150 0.000 0.814 141 L CB 1.556 43.756 42.059 0.235 0.000 1.217 141 L HN 0.516 nan 8.230 nan 0.000 0.420 142 V N 5.638 125.587 119.914 0.058 0.000 2.347 142 V HA 0.527 4.648 4.120 0.002 0.000 0.280 142 V C -0.061 176.112 176.094 0.131 0.000 1.021 142 V CA -0.637 61.663 62.300 -0.001 0.000 0.847 142 V CB 1.087 32.878 31.823 -0.054 0.000 0.990 142 V HN 0.784 nan 8.190 nan 0.000 0.444 143 K N 2.954 123.396 120.400 0.070 0.000 2.426 143 K HA 0.645 4.966 4.320 0.002 0.000 0.251 143 K C 0.636 177.313 176.600 0.128 0.000 0.941 143 K CA 0.044 56.416 56.287 0.141 0.000 0.808 143 K CB 1.914 34.519 32.500 0.175 0.000 1.265 143 K HN 0.915 nan 8.250 nan 0.000 0.432 144 G N 2.589 111.452 108.800 0.105 0.000 2.198 144 G HA2 -0.274 3.687 3.960 0.002 0.000 0.257 144 G HA3 -0.274 3.687 3.960 0.002 0.000 0.257 144 G C -0.685 174.280 174.900 0.108 0.000 1.042 144 G CA 1.026 46.164 45.100 0.063 0.000 0.791 144 G HN 0.611 nan 8.290 nan 0.000 0.502 145 Y N -2.095 118.220 120.300 0.025 0.000 2.534 145 Y HA 0.887 5.438 4.550 0.002 0.000 0.329 145 Y C -0.383 175.666 175.900 0.249 0.000 1.154 145 Y CA -3.173 54.916 58.100 -0.020 0.000 1.192 145 Y CB 1.408 39.660 38.460 -0.347 0.000 1.275 145 Y HN 0.514 nan 8.280 nan 0.000 0.491 146 F N 2.678 122.760 119.950 0.221 0.000 2.669 146 F HA 0.553 5.081 4.527 0.002 0.000 0.315 146 F C -3.093 172.950 175.800 0.406 0.000 1.109 146 F CA -1.840 56.335 58.000 0.292 0.000 1.028 146 F CB 2.075 41.167 39.000 0.153 0.000 1.287 146 F HN 0.484 nan 8.300 nan 0.000 0.452 147 P HA 0.298 nan 4.420 nan 0.000 0.310 147 P C -1.109 176.099 177.300 -0.153 0.000 1.309 147 P CA -0.271 62.269 63.100 -0.935 0.000 0.769 147 P CB 1.365 32.467 31.700 -0.997 0.000 1.327 148 E N 0.116 120.109 120.200 -0.344 0.000 2.371 148 E HA 0.278 4.629 4.350 0.002 0.000 0.257 148 E C -1.734 174.822 176.600 -0.073 0.000 1.134 148 E CA -1.226 55.089 56.400 -0.143 0.000 0.919 148 E CB -0.013 29.462 29.700 -0.375 0.000 1.025 148 E HN 0.466 nan 8.360 nan 0.000 0.438 149 P HA 0.343 nan 4.420 nan 0.000 0.310 149 P C -1.257 176.082 177.300 0.066 0.000 1.292 149 P CA -0.564 62.558 63.100 0.036 0.000 0.861 149 P CB 1.312 32.996 31.700 -0.025 0.000 1.337 150 V N -3.697 116.179 119.914 -0.064 0.000 2.876 150 V HA 0.824 4.945 4.120 0.002 0.000 0.312 150 V C -0.394 175.623 176.094 -0.129 0.000 1.085 150 V CA -0.736 61.457 62.300 -0.178 0.000 0.945 150 V CB 1.162 32.648 31.823 -0.561 0.000 1.017 150 V HN 0.774 nan 8.190 nan 0.000 0.428 151 T N 2.287 116.769 114.554 -0.119 0.000 2.792 151 T HA 0.779 5.130 4.350 0.002 0.000 0.280 151 T C -0.683 173.938 174.700 -0.132 0.000 0.990 151 T CA -0.468 61.572 62.100 -0.099 0.000 0.960 151 T CB 1.525 70.349 68.868 -0.074 0.000 0.939 151 T HN 1.044 nan 8.240 nan 0.000 0.439 161 S N -0.535 115.196 115.700 0.051 0.000 3.561 161 S HA -0.161 4.310 4.470 0.002 0.000 0.318 161 S C 1.266 175.884 174.600 0.031 0.000 1.181 161 S CA 1.897 60.110 58.200 0.021 0.000 0.916 161 S CB -1.361 61.850 63.200 0.018 0.000 0.966 161 S HN 1.089 nan 8.310 nan 0.000 0.550 162 G N -0.298 108.536 108.800 0.058 0.000 2.232 162 G HA2 -0.327 3.634 3.960 0.002 0.000 0.226 162 G HA3 -0.327 3.634 3.960 0.002 0.000 0.226 162 G C 0.953 175.889 174.900 0.060 0.000 0.996 162 G CA 0.868 46.002 45.100 0.057 0.000 0.626 162 G HN 1.664 nan 8.290 nan 0.000 0.509 163 S N -0.838 114.899 115.700 0.062 0.000 2.447 163 S HA 0.325 4.797 4.470 0.002 0.000 0.233 163 S C 0.956 175.588 174.600 0.053 0.000 1.006 163 S CA 1.304 59.534 58.200 0.050 0.000 0.957 163 S CB 0.210 63.438 63.200 0.047 0.000 0.773 163 S HN 1.042 nan 8.310 nan 0.000 0.507 164 L N 2.595 123.868 121.223 0.085 0.000 2.283 164 L HA 0.537 4.878 4.340 0.002 0.000 0.281 164 L C 0.727 177.637 176.870 0.067 0.000 1.033 164 L CA 0.081 54.958 54.840 0.062 0.000 0.848 164 L CB 1.349 43.456 42.059 0.080 0.000 1.226 164 L HN 0.300 nan 8.230 nan 0.000 0.429 165 S N 0.027 115.736 115.700 0.016 0.000 2.619 165 S HA 0.265 4.736 4.470 0.002 0.000 0.238 165 S C 0.733 175.303 174.600 -0.050 0.000 1.068 165 S CA -0.194 58.011 58.200 0.008 0.000 0.926 165 S CB 0.069 63.276 63.200 0.011 0.000 0.864 165 S HN 0.460 nan 8.310 nan 0.000 0.493 166 S N 1.715 117.374 115.700 -0.068 0.000 2.585 166 S HA 0.610 5.081 4.470 0.002 0.000 0.273 166 S C 0.922 175.427 174.600 -0.159 0.000 1.339 166 S CA 0.181 58.322 58.200 -0.098 0.000 1.028 166 S CB 0.266 63.422 63.200 -0.072 0.000 0.906 166 S HN 1.237 nan 8.310 nan 0.000 0.528 170 H N 1.825 120.851 119.070 -0.074 0.000 2.906 170 H HA 0.533 5.090 4.556 0.002 0.000 0.324 170 H C -0.709 174.443 175.328 -0.293 0.000 0.973 170 H CA -0.363 55.527 56.048 -0.262 0.000 1.321 170 H CB 2.171 31.741 29.762 -0.322 0.000 1.535 170 H HN 0.580 nan 8.280 nan 0.000 0.518 171 T N 5.019 119.468 114.554 -0.174 0.000 2.772 171 T HA 0.344 4.695 4.350 0.002 0.000 0.288 171 T C 0.172 174.754 174.700 -0.196 0.000 0.994 171 T CA -0.487 61.587 62.100 -0.043 0.000 0.951 171 T CB 0.161 69.058 68.868 0.048 0.000 0.933 171 T HN 0.149 nan 8.240 nan 0.000 0.447 172 F N 3.484 123.505 119.950 0.118 0.000 2.371 172 F HA 0.442 4.970 4.527 0.002 0.000 0.329 172 F C -1.808 174.045 175.800 0.087 0.000 1.107 172 F CA -2.629 55.426 58.000 0.093 0.000 1.137 172 F CB -0.007 39.044 39.000 0.085 0.000 1.214 172 F HN 0.318 nan 8.300 nan 0.000 0.536 173 P HA 0.160 nan 4.420 nan 0.000 0.269 173 P C -0.884 176.534 177.300 0.197 0.000 1.209 173 P CA -0.211 62.992 63.100 0.172 0.000 0.776 173 P CB 0.496 32.281 31.700 0.142 0.000 0.876 174 A N 2.567 125.492 122.820 0.175 0.000 2.386 174 A HA 0.496 4.818 4.320 0.002 0.000 0.248 174 A C 0.110 177.832 177.584 0.230 0.000 1.082 174 A CA -0.073 52.096 52.037 0.220 0.000 0.789 174 A CB -0.077 19.050 19.000 0.211 0.000 1.025 174 A HN 0.472 nan 8.150 nan 0.000 0.490 175 V N 0.122 120.177 119.914 0.235 0.000 2.962 175 V HA 0.661 4.782 4.120 0.002 0.000 0.313 175 V C -0.379 175.778 176.094 0.107 0.000 1.099 175 V CA -1.038 61.368 62.300 0.176 0.000 0.971 175 V CB 1.509 33.392 31.823 0.101 0.000 1.028 175 V HN 0.766 nan 8.190 nan 0.000 0.430 176 L N 3.127 124.354 121.223 0.005 0.000 2.360 176 L HA 0.535 4.876 4.340 0.002 0.000 0.276 176 L C 0.052 176.846 176.870 -0.127 0.000 1.121 176 L CA 0.331 55.053 54.840 -0.197 0.000 0.845 176 L CB 1.016 42.960 42.059 -0.192 0.000 1.143 176 L HN 0.941 nan 8.230 nan 0.000 0.452 177 Q N 3.936 123.641 119.800 -0.159 0.000 2.269 177 Q HA 0.408 4.749 4.340 0.002 0.000 0.263 177 Q C -0.795 175.139 176.000 -0.110 0.000 0.983 177 Q CA -0.352 55.395 55.803 -0.093 0.000 0.777 177 Q CB 1.642 30.354 28.738 -0.044 0.000 1.273 177 Q HN 0.793 nan 8.270 nan 0.000 0.440 182 L N 0.061 121.096 121.223 -0.313 0.000 2.303 182 L HA 0.506 4.848 4.340 0.002 0.000 0.256 182 L C -0.887 175.688 176.870 -0.492 0.000 1.034 182 L CA -1.006 53.648 54.840 -0.309 0.000 0.832 182 L CB 1.588 43.564 42.059 -0.139 0.000 1.403 182 L HN -0.205 nan 8.230 nan 0.000 0.419 183 Y N -0.479 119.616 120.300 -0.342 0.000 2.352 183 Y HA 0.522 5.073 4.550 0.002 0.000 0.326 183 Y C 0.161 175.830 175.900 -0.385 0.000 1.166 183 Y CA -0.348 57.444 58.100 -0.515 0.000 1.182 183 Y CB 1.891 39.743 38.460 -1.013 0.000 1.216 183 Y HN 0.328 nan 8.280 nan 0.000 0.474 184 T N 4.531 119.124 114.554 0.065 0.000 2.881 184 T HA 0.601 4.952 4.350 0.002 0.000 0.290 184 T C -1.459 173.393 174.700 0.253 0.000 1.000 184 T CA -0.675 61.535 62.100 0.182 0.000 0.978 184 T CB 1.103 70.035 68.868 0.106 0.000 0.997 184 T HN 0.562 nan 8.240 nan 0.000 0.443 185 L N 1.727 123.128 121.223 0.296 0.000 2.393 185 L HA 0.909 5.250 4.340 0.002 0.000 0.260 185 L C -1.001 175.989 176.870 0.200 0.000 1.002 185 L CA -0.342 54.651 54.840 0.255 0.000 0.818 185 L CB 2.228 44.450 42.059 0.273 0.000 1.369 185 L HN 0.683 nan 8.230 nan 0.000 0.412 186 S N 1.333 117.175 115.700 0.236 0.000 2.595 186 S HA 0.796 5.267 4.470 0.002 0.000 0.281 186 S C -1.530 173.317 174.600 0.412 0.000 1.117 186 S CA -0.386 57.961 58.200 0.245 0.000 0.873 186 S CB 1.980 65.270 63.200 0.149 0.000 1.108 186 S HN 0.742 nan 8.310 nan 0.000 0.477 187 S N 1.313 117.253 115.700 0.400 0.000 2.546 187 S HA 0.720 5.191 4.470 0.002 0.000 0.272 187 S C -1.135 173.798 174.600 0.555 0.000 1.140 187 S CA -0.441 58.059 58.200 0.499 0.000 0.920 187 S CB 1.324 64.779 63.200 0.426 0.000 1.083 187 S HN 1.021 nan 8.310 nan 0.000 0.476 188 S N 2.441 118.413 115.700 0.452 0.000 2.568 188 S HA 0.871 5.342 4.470 0.002 0.000 0.302 188 S C -0.912 173.633 174.600 -0.092 0.000 1.082 188 S CA -0.729 57.600 58.200 0.215 0.000 1.009 188 S CB 1.597 64.946 63.200 0.247 0.000 1.069 188 S HN 1.113 nan 8.310 nan 0.000 0.500 189 V N 1.694 121.352 119.914 -0.427 0.000 2.760 189 V HA 0.735 4.856 4.120 0.002 0.000 0.309 189 V C -1.132 174.697 176.094 -0.441 0.000 1.077 189 V CA -0.104 61.805 62.300 -0.651 0.000 0.910 189 V CB 2.226 33.224 31.823 -1.375 0.000 1.008 189 V HN 1.149 nan 8.190 nan 0.000 0.424 190 T N 6.150 120.515 114.554 -0.316 0.000 2.807 190 T HA 0.737 5.088 4.350 0.002 0.000 0.279 190 T C -0.500 174.086 174.700 -0.189 0.000 0.993 190 T CA -0.284 61.684 62.100 -0.219 0.000 0.970 190 T CB 1.404 70.195 68.868 -0.128 0.000 0.950 190 T HN 1.160 nan 8.240 nan 0.000 0.441 191 V N 0.078 119.897 119.914 -0.157 0.000 3.167 191 V HA 0.859 4.981 4.120 0.002 0.000 0.310 191 V C 0.196 176.265 176.094 -0.042 0.000 1.207 191 V CA -1.354 60.890 62.300 -0.094 0.000 1.059 191 V CB 1.357 33.134 31.823 -0.077 0.000 1.079 191 V HN 0.908 nan 8.190 nan 0.000 0.446 192 T N -0.145 114.403 114.554 -0.010 0.000 2.888 192 T HA 0.192 4.543 4.350 0.002 0.000 0.301 192 T C 1.434 176.163 174.700 0.049 0.000 1.001 192 T CA 0.385 62.493 62.100 0.013 0.000 1.147 192 T CB 0.649 69.526 68.868 0.015 0.000 0.931 192 T HN 1.665 nan 8.240 nan 0.000 0.541 193 S N 3.106 118.838 115.700 0.053 0.000 2.380 193 S HA -0.165 4.306 4.470 0.002 0.000 0.229 193 S C 1.488 176.158 174.600 0.116 0.000 1.043 193 S CA 0.820 59.078 58.200 0.098 0.000 1.038 193 S CB -1.260 61.985 63.200 0.075 0.000 0.872 193 S HN 1.178 nan 8.310 nan 0.000 0.456 197 W N 3.752 125.046 121.300 -0.009 0.000 2.739 197 W HA 0.726 5.387 4.660 0.002 0.000 0.331 197 W C -2.909 173.611 176.519 0.001 0.000 1.049 197 W CA -1.867 55.475 57.345 -0.005 0.000 1.234 197 W CB 2.114 31.566 29.460 -0.014 0.000 1.404 197 W HN -0.059 nan 8.180 nan 0.000 0.477 201 Q N 3.519 123.316 119.800 -0.004 0.000 2.462 201 Q HA 0.567 4.908 4.340 0.002 0.000 0.247 201 Q C -0.404 175.656 176.000 0.100 0.000 1.044 201 Q CA -0.250 55.580 55.803 0.044 0.000 0.803 201 Q CB 1.634 30.407 28.738 0.058 0.000 1.190 201 Q HN 0.639 nan 8.270 nan 0.000 0.507 202 S N 2.322 118.070 115.700 0.080 0.000 2.550 202 S HA 0.154 4.625 4.470 0.002 0.000 0.285 202 S C 0.133 174.863 174.600 0.216 0.000 1.326 202 S CA 0.022 58.308 58.200 0.143 0.000 1.037 202 S CB 0.517 63.775 63.200 0.096 0.000 0.838 202 S HN 0.519 nan 8.310 nan 0.000 0.519 203 I N 1.876 122.628 120.570 0.305 0.000 2.533 203 I HA 0.419 4.590 4.170 0.002 0.000 0.290 203 I C 0.010 176.331 176.117 0.340 0.000 1.056 203 I CA -0.436 61.045 61.300 0.303 0.000 1.057 203 I CB 2.487 40.632 38.000 0.242 0.000 1.240 203 I HN 0.732 nan 8.210 nan 0.000 0.423 207 N N 3.369 121.855 118.700 -0.357 0.000 2.372 207 N HA 0.716 5.457 4.740 0.002 0.000 0.285 207 N C -1.251 174.117 175.510 -0.237 0.000 1.008 207 N CA -0.635 52.285 53.050 -0.216 0.000 0.880 207 N CB 2.106 40.508 38.487 -0.141 0.000 1.239 207 N HN 0.457 nan 8.380 nan 0.000 0.484 208 V N 1.052 120.851 119.914 -0.191 0.000 2.443 208 V HA 0.785 4.907 4.120 0.002 0.000 0.293 208 V C -0.464 175.547 176.094 -0.139 0.000 1.021 208 V CA -0.779 61.405 62.300 -0.192 0.000 0.848 208 V CB 1.282 32.972 31.823 -0.222 0.000 0.998 208 V HN 0.834 nan 8.190 nan 0.000 0.424 209 A N 3.175 125.924 122.820 -0.119 0.000 2.330 209 A HA 0.741 5.062 4.320 0.002 0.000 0.327 209 A C -0.533 177.031 177.584 -0.034 0.000 1.155 209 A CA -0.470 51.524 52.037 -0.071 0.000 0.803 209 A CB 0.751 19.712 19.000 -0.066 0.000 1.208 209 A HN 0.991 nan 8.150 nan 0.000 0.477 210 H N 4.000 122.991 119.070 -0.132 0.000 2.716 210 H HA 0.266 4.823 4.556 0.002 0.000 0.260 210 H C -2.307 172.976 175.328 -0.075 0.000 1.280 210 H CA -1.812 54.159 56.048 -0.129 0.000 1.506 210 H CB 1.514 31.196 29.762 -0.133 0.000 1.514 210 H HN 0.392 nan 8.280 nan 0.000 0.502 211 P HA -0.229 nan 4.420 nan 0.000 0.216 211 P C 1.484 178.616 177.300 -0.280 0.000 1.157 211 P CA 2.248 65.227 63.100 -0.201 0.000 0.880 211 P CB 0.212 31.822 31.700 -0.151 0.000 0.791 212 A N -0.129 122.398 122.820 -0.488 0.000 1.917 212 A HA -0.235 4.086 4.320 0.002 0.000 0.219 212 A C 2.192 179.621 177.584 -0.258 0.000 1.182 212 A CA 2.695 54.493 52.037 -0.398 0.000 0.633 212 A CB -1.558 17.149 19.000 -0.488 0.000 0.819 212 A HN 0.387 nan 8.150 nan 0.000 0.448 213 S N -2.191 113.336 115.700 -0.288 0.000 2.577 213 S HA 0.300 4.771 4.470 0.002 0.000 0.219 213 S C 0.554 175.146 174.600 -0.014 0.000 0.962 213 S CA 0.742 58.931 58.200 -0.018 0.000 0.921 213 S CB -0.273 63.047 63.200 0.199 0.000 0.789 213 S HN 0.834 nan 8.310 nan 0.000 0.497 214 S N 1.322 116.983 115.700 -0.066 0.000 3.641 214 S HA -0.133 4.339 4.470 0.002 0.000 0.346 214 S C 0.335 174.927 174.600 -0.014 0.000 1.074 214 S CA 0.978 59.154 58.200 -0.041 0.000 1.026 214 S CB -2.491 60.692 63.200 -0.027 0.000 0.908 214 S HN 1.153 nan 8.310 nan 0.000 0.479 215 T N -1.561 112.994 114.554 0.002 0.000 2.924 215 T HA 0.779 5.130 4.350 0.002 0.000 0.291 215 T C -0.943 173.754 174.700 -0.006 0.000 1.045 215 T CA -0.921 61.185 62.100 0.010 0.000 1.015 215 T CB 2.585 71.474 68.868 0.036 0.000 1.103 215 T HN 0.149 nan 8.240 nan 0.000 0.496 216 K N 1.559 121.947 120.400 -0.021 0.000 2.535 216 K HA 0.580 4.901 4.320 0.002 0.000 0.251 216 K C -2.107 174.465 176.600 -0.047 0.000 0.942 216 K CA -0.679 55.584 56.287 -0.041 0.000 0.798 216 K CB 2.526 35.002 32.500 -0.040 0.000 1.267 216 K HN 0.642 nan 8.250 nan 0.000 0.434 217 V N 2.776 122.649 119.914 -0.069 0.000 2.656 217 V HA 0.378 4.499 4.120 0.002 0.000 0.307 217 V C -1.038 175.007 176.094 -0.081 0.000 1.051 217 V CA -0.909 61.349 62.300 -0.070 0.000 0.893 217 V CB 2.091 33.862 31.823 -0.087 0.000 0.999 217 V HN 0.690 nan 8.190 nan 0.000 0.426 218 D N 3.446 123.813 120.400 -0.055 0.000 2.391 218 D HA 0.527 5.168 4.640 0.002 0.000 0.245 218 D C -0.443 175.840 176.300 -0.028 0.000 1.069 218 D CA -0.459 53.511 54.000 -0.050 0.000 0.831 218 D CB 1.768 42.553 40.800 -0.024 0.000 1.204 218 D HN 0.197 nan 8.370 nan 0.000 0.503 219 K N 2.030 122.412 120.400 -0.031 0.000 2.559 219 K HA 0.246 4.567 4.320 0.002 0.000 0.249 219 K C -0.275 176.365 176.600 0.067 0.000 0.958 219 K CA -0.588 55.709 56.287 0.016 0.000 0.901 219 K CB 2.081 34.585 32.500 0.008 0.000 1.124 219 K HN 0.278 nan 8.250 nan 0.000 0.437 220 K N 3.841 124.296 120.400 0.093 0.000 2.350 220 K HA 0.193 4.514 4.320 0.002 0.000 0.279 220 K C 0.425 177.141 176.600 0.194 0.000 1.027 220 K CA -0.421 55.952 56.287 0.143 0.000 0.969 220 K CB 0.581 33.150 32.500 0.115 0.000 0.954 220 K HN 0.344 nan 8.250 nan 0.000 0.474 221 I N 0.000 120.740 120.570 0.283 0.000 2.984 221 I HA 0.000 4.171 4.170 0.002 0.000 0.288 221 I CA 0.000 61.506 61.300 0.343 0.000 1.566 221 I CB 0.000 38.214 38.000 0.356 0.000 1.214 221 I HN 0.000 nan 8.210 nan 0.000 0.494