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 2aca_1_B DATA FIRST_RESID 8 DATA SEQUENCE QGQFEVELKY RVKNHDAFLN XVKQIEHEVX FENNQESDWF YDTPQRTLTQ DATA SEQUENCE QGKSLVLREI QPAGIKLWIV KGPEADRCEA TNITKLDSAQ SXLENXGYEV DATA SEQUENCE IQCSKKIRSI FFVGEFHITL DFLDGFGHFA EFAIXTDDET ALARYRERLV DATA SEQUENCE ALAQQFHLSE ADREHRSYKE ILSA 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 8 Q C 0.000 175.914 176.000 -0.144 0.000 1.003 8 Q CA 0.000 55.716 55.803 -0.145 0.000 1.022 8 Q CB 0.000 28.622 28.738 -0.194 0.000 1.108 9 G N 1.517 110.229 108.800 -0.147 0.000 3.611 9 G HA2 -0.150 3.810 3.960 -0.000 0.000 0.207 9 G HA3 -0.150 3.810 3.960 -0.000 0.000 0.207 9 G C 0.742 175.514 174.900 -0.214 0.000 1.548 9 G CA 0.756 45.759 45.100 -0.160 0.000 0.855 9 G HN 0.386 nan 8.290 nan 0.000 0.804 10 Q N -0.537 119.084 119.800 -0.298 0.000 1.993 10 Q HA 0.120 4.460 4.340 -0.000 0.000 0.202 10 Q C -0.170 175.451 176.000 -0.631 0.000 0.984 10 Q CA 1.070 56.533 55.803 -0.565 0.000 0.837 10 Q CB -0.077 28.127 28.738 -0.889 0.000 0.902 10 Q HN 0.315 nan 8.270 nan 0.000 0.423 11 F N 0.940 120.850 119.950 -0.067 0.000 2.411 11 F HA 0.349 4.875 4.527 -0.001 0.000 0.352 11 F C -0.296 175.445 175.800 -0.098 0.000 1.123 11 F CA -0.921 57.041 58.000 -0.064 0.000 1.044 11 F CB 1.359 40.334 39.000 -0.041 0.000 1.135 11 F HN 0.018 nan 8.300 nan 0.000 0.461 12 E N 3.065 123.314 120.200 0.082 0.000 2.175 12 E HA 0.599 4.948 4.350 -0.000 0.000 0.278 12 E C -1.626 174.991 176.600 0.029 0.000 0.969 12 E CA -0.577 55.825 56.400 0.003 0.000 0.796 12 E CB 1.461 31.155 29.700 -0.011 0.000 1.104 12 E HN 0.473 nan 8.360 nan 0.000 0.395 13 V N 4.775 124.684 119.914 -0.008 0.000 2.378 13 V HA 0.374 4.494 4.120 -0.000 0.000 0.288 13 V C -0.503 175.630 176.094 0.065 0.000 1.016 13 V CA -0.609 61.712 62.300 0.036 0.000 0.840 13 V CB 1.312 33.159 31.823 0.040 0.000 0.994 13 V HN 0.774 nan 8.190 nan 0.000 0.431 14 E N 5.140 125.392 120.200 0.086 0.000 2.278 14 E HA 0.617 4.967 4.350 -0.000 0.000 0.272 14 E C -1.970 174.699 176.600 0.116 0.000 0.890 14 E CA -0.674 55.798 56.400 0.121 0.000 0.770 14 E CB 1.938 31.688 29.700 0.083 0.000 1.212 14 E HN 0.641 nan 8.360 nan 0.000 0.415 15 L N 4.135 125.478 121.223 0.199 0.000 2.313 15 L HA 0.532 4.871 4.340 -0.000 0.000 0.283 15 L C -0.163 176.807 176.870 0.166 0.000 1.013 15 L CA -0.805 54.103 54.840 0.112 0.000 0.816 15 L CB 1.733 43.906 42.059 0.189 0.000 1.236 15 L HN 0.433 nan 8.230 nan 0.000 0.419 16 K N 2.534 122.883 120.400 -0.085 0.000 2.164 16 K HA 0.589 4.909 4.320 -0.000 0.000 0.258 16 K C -1.756 174.746 176.600 -0.164 0.000 0.951 16 K CA -0.462 55.837 56.287 0.020 0.000 0.844 16 K CB 1.255 33.748 32.500 -0.011 0.000 1.099 16 K HN 0.347 nan 8.250 nan 0.000 0.435 17 Y N 0.926 121.373 120.300 0.245 0.000 2.553 17 Y HA 0.384 4.934 4.550 0.000 0.000 0.347 17 Y C -0.195 175.853 175.900 0.247 0.000 1.019 17 Y CA -1.022 57.219 58.100 0.235 0.000 1.032 17 Y CB 1.710 40.328 38.460 0.263 0.000 1.284 17 Y HN 0.417 nan 8.280 nan 0.000 0.466 18 R N 1.003 121.686 120.500 0.304 0.000 2.390 18 R HA 0.574 4.914 4.340 -0.000 0.000 0.291 18 R C -1.278 175.057 176.300 0.058 0.000 1.070 18 R CA -0.637 55.465 56.100 0.004 0.000 1.014 18 R CB 0.982 31.267 30.300 -0.025 0.000 1.007 18 R HN 0.363 nan 8.270 nan 0.000 0.466 19 V N 4.594 124.482 119.914 -0.044 0.000 2.313 19 V HA 0.110 4.230 4.120 -0.000 0.000 0.278 19 V C 0.720 176.849 176.094 0.058 0.000 1.017 19 V CA -0.426 61.907 62.300 0.056 0.000 0.823 19 V CB 1.269 33.089 31.823 -0.004 0.000 1.010 19 V HN 0.787 nan 8.190 nan 0.000 0.443 20 K N 2.344 122.793 120.400 0.081 0.000 2.097 20 K HA -0.009 4.311 4.320 -0.000 0.000 0.205 20 K C 0.883 177.527 176.600 0.074 0.000 1.050 20 K CA 0.839 57.172 56.287 0.076 0.000 0.938 20 K CB 0.137 32.681 32.500 0.074 0.000 0.718 20 K HN 0.495 nan 8.250 nan 0.000 0.442 21 N N 0.291 119.037 118.700 0.076 0.000 2.626 21 N HA 0.010 4.750 4.740 -0.000 0.000 0.249 21 N C 0.044 175.575 175.510 0.035 0.000 1.021 21 N CA -0.075 53.007 53.050 0.054 0.000 0.886 21 N CB 0.754 39.280 38.487 0.065 0.000 1.149 21 N HN 0.131 nan 8.380 nan 0.000 0.517 22 H N 2.901 121.839 119.070 -0.221 0.000 2.290 22 H HA -0.101 4.455 4.556 -0.000 0.000 0.298 22 H C 0.454 175.728 175.328 -0.089 0.000 1.087 22 H CA 2.239 58.087 56.048 -0.333 0.000 1.291 22 H CB 0.548 29.823 29.762 -0.811 0.000 1.369 22 H HN 0.477 nan 8.280 nan 0.000 0.492 23 D N 0.087 120.510 120.400 0.038 0.000 2.144 23 D HA -0.110 4.530 4.640 -0.000 0.000 0.199 23 D C 2.226 178.530 176.300 0.006 0.000 0.984 23 D CA 1.330 55.349 54.000 0.030 0.000 0.834 23 D CB -0.627 40.212 40.800 0.065 0.000 0.955 23 D HN 0.589 nan 8.370 nan 0.000 0.465 24 A N 0.071 122.915 122.820 0.039 0.000 1.930 24 A HA -0.131 4.189 4.320 -0.000 0.000 0.217 24 A C 2.061 179.700 177.584 0.091 0.000 1.175 24 A CA 0.777 52.849 52.037 0.059 0.000 0.627 24 A CB -0.917 18.131 19.000 0.080 0.000 0.815 24 A HN 0.239 nan 8.150 nan 0.000 0.443 25 F N 0.620 120.552 119.950 -0.029 0.000 2.102 25 F HA -0.149 4.378 4.527 -0.000 0.000 0.298 25 F C 1.911 177.698 175.800 -0.022 0.000 1.105 25 F CA 1.801 59.820 58.000 0.033 0.000 1.239 25 F CB -0.238 38.706 39.000 -0.093 0.000 0.991 25 F HN 0.140 nan 8.300 nan 0.000 0.474 26 L N -0.241 121.039 121.223 0.094 0.000 2.056 26 L HA -0.186 4.154 4.340 -0.000 0.000 0.207 26 L C 1.320 178.133 176.870 -0.095 0.000 1.078 26 L CA 0.438 55.248 54.840 -0.050 0.000 0.749 26 L CB -0.900 41.095 42.059 -0.106 0.000 0.901 26 L HN 0.087 nan 8.230 nan 0.000 0.433 30 K N 0.365 120.641 120.400 -0.207 0.000 2.280 30 K HA -0.105 4.215 4.320 -0.000 0.000 0.202 30 K C 1.535 178.124 176.600 -0.019 0.000 1.047 30 K CA 1.951 58.218 56.287 -0.033 0.000 0.942 30 K CB -0.052 32.434 32.500 -0.024 0.000 0.739 30 K HN 0.648 nan 8.250 nan 0.000 0.457 31 Q N 0.036 119.774 119.800 -0.104 0.000 2.360 31 Q HA 0.105 4.445 4.340 -0.000 0.000 0.202 31 Q C -0.098 175.847 176.000 -0.090 0.000 0.915 31 Q CA 0.201 55.947 55.803 -0.095 0.000 0.943 31 Q CB 0.575 29.230 28.738 -0.139 0.000 1.064 31 Q HN 0.126 nan 8.270 nan 0.000 0.511 32 I N 1.321 121.839 120.570 -0.087 0.000 2.404 32 I HA 0.175 4.345 4.170 -0.000 0.000 0.293 32 I C 0.238 176.445 176.117 0.152 0.000 0.992 32 I CA -0.983 60.293 61.300 -0.040 0.000 1.149 32 I CB 1.410 39.332 38.000 -0.130 0.000 1.315 32 I HN 0.103 nan 8.210 nan 0.000 0.446 33 E N 7.605 127.876 120.200 0.118 0.000 2.480 33 E HA 0.041 4.391 4.350 -0.000 0.000 0.258 33 E C -0.810 175.937 176.600 0.246 0.000 0.984 33 E CA 0.355 56.841 56.400 0.143 0.000 0.930 33 E CB 0.416 30.163 29.700 0.078 0.000 0.936 33 E HN 0.687 nan 8.360 nan 0.000 0.466 34 H N 1.781 120.898 119.070 0.079 0.000 2.932 34 H HA 0.436 4.992 4.556 -0.000 0.000 0.307 34 H C -1.129 174.285 175.328 0.143 0.000 1.391 34 H CA -1.068 55.059 56.048 0.133 0.000 1.130 34 H CB 0.774 30.608 29.762 0.120 0.000 1.836 34 H HN 0.501 nan 8.280 nan 0.000 0.522 35 E N 0.495 120.785 120.200 0.149 0.000 2.336 35 E HA 0.558 4.907 4.350 -0.000 0.000 0.267 35 E C -0.595 176.031 176.600 0.043 0.000 0.906 35 E CA -1.174 55.252 56.400 0.044 0.000 0.781 35 E CB 3.462 33.266 29.700 0.174 0.000 1.261 35 E HN 0.288 nan 8.360 nan 0.000 0.436 39 E N 1.294 121.535 120.200 0.069 0.000 2.256 39 E HA 0.363 4.713 4.350 -0.000 0.000 0.267 39 E C -0.845 175.838 176.600 0.137 0.000 0.892 39 E CA -1.213 55.194 56.400 0.012 0.000 0.775 39 E CB 1.398 31.112 29.700 0.023 0.000 1.207 39 E HN 0.711 nan 8.360 nan 0.000 0.420 40 N N 2.432 121.214 118.700 0.137 0.000 2.699 40 N HA -0.208 4.532 4.740 -0.000 0.000 0.256 40 N C -0.966 174.606 175.510 0.104 0.000 0.993 40 N CA 0.809 53.938 53.050 0.133 0.000 0.759 40 N CB -1.130 37.423 38.487 0.110 0.000 0.906 40 N HN 0.542 nan 8.380 nan 0.000 0.541 41 N N 0.477 119.247 118.700 0.117 0.000 2.489 41 N HA 0.169 4.909 4.740 -0.000 0.000 0.284 41 N C -0.087 175.420 175.510 -0.004 0.000 1.158 41 N CA -0.437 52.600 53.050 -0.021 0.000 0.965 41 N CB 1.396 39.711 38.487 -0.286 0.000 1.195 41 N HN 0.226 nan 8.380 nan 0.000 0.506 42 Q N 1.500 121.275 119.800 -0.041 0.000 2.274 42 Q HA 0.115 4.455 4.340 -0.000 0.000 0.256 42 Q C -1.119 174.847 176.000 -0.056 0.000 0.927 42 Q CA -0.262 55.529 55.803 -0.021 0.000 0.939 42 Q CB 0.937 29.668 28.738 -0.012 0.000 1.201 42 Q HN 0.531 nan 8.270 nan 0.000 0.426 43 E N 2.549 122.722 120.200 -0.044 0.000 2.158 43 E HA 0.354 4.703 4.350 -0.000 0.000 0.271 43 E C -1.431 175.111 176.600 -0.096 0.000 0.911 43 E CA -0.506 55.855 56.400 -0.065 0.000 0.767 43 E CB 1.398 31.068 29.700 -0.050 0.000 1.120 43 E HN 0.540 nan 8.360 nan 0.000 0.405 44 S N 3.949 119.557 115.700 -0.154 0.000 2.472 44 S HA 0.398 4.868 4.470 -0.000 0.000 0.303 44 S C -1.002 173.316 174.600 -0.470 0.000 1.099 44 S CA -0.903 57.058 58.200 -0.399 0.000 1.077 44 S CB 1.244 64.080 63.200 -0.606 0.000 1.031 44 S HN 0.482 nan 8.310 nan 0.000 0.487 45 D N 1.378 121.461 120.400 -0.527 0.000 2.646 45 D HA 0.254 4.893 4.640 -0.000 0.000 0.245 45 D C -1.213 174.764 176.300 -0.538 0.000 1.099 45 D CA -0.322 53.444 54.000 -0.389 0.000 0.849 45 D CB 1.378 42.035 40.800 -0.238 0.000 1.448 45 D HN 0.486 nan 8.370 nan 0.000 0.489 46 W N 2.594 123.793 121.300 -0.169 0.000 2.362 46 W HA 0.301 4.961 4.660 -0.001 0.000 0.316 46 W C -0.850 175.555 176.519 -0.190 0.000 1.024 46 W CA -0.661 56.612 57.345 -0.120 0.000 1.270 46 W CB 0.859 30.304 29.460 -0.025 0.000 1.273 46 W HN 0.254 nan 8.180 nan 0.000 0.424 47 F N 2.797 122.780 119.950 0.056 0.000 2.404 47 F HA 0.324 4.852 4.527 0.001 0.000 0.345 47 F C -0.077 175.696 175.800 -0.046 0.000 1.110 47 F CA -0.355 57.686 58.000 0.069 0.000 1.130 47 F CB 0.568 39.572 39.000 0.007 0.000 1.129 47 F HN 0.111 nan 8.300 nan 0.000 0.500 48 Y N 1.142 121.564 120.300 0.204 0.000 2.509 48 Y HA 0.569 5.119 4.550 -0.000 0.000 0.341 48 Y C -0.173 175.819 175.900 0.155 0.000 1.038 48 Y CA -0.866 57.317 58.100 0.138 0.000 1.089 48 Y CB 1.818 40.278 38.460 0.001 0.000 1.241 48 Y HN 0.507 nan 8.280 nan 0.000 0.468 49 D N -1.020 119.623 120.400 0.405 0.000 2.755 49 D HA 0.166 4.806 4.640 -0.000 0.000 0.277 49 D C -1.077 175.464 176.300 0.401 0.000 1.261 49 D CA -0.409 53.831 54.000 0.400 0.000 0.759 49 D CB 1.582 42.518 40.800 0.227 0.000 1.279 49 D HN 0.534 nan 8.370 nan 0.000 0.420 50 T N -1.001 113.722 114.554 0.281 0.000 2.813 50 T HA 0.367 4.717 4.350 -0.000 0.000 0.297 50 T C -1.497 173.252 174.700 0.081 0.000 1.036 50 T CA -0.752 61.402 62.100 0.090 0.000 1.044 50 T CB 1.152 70.018 68.868 -0.004 0.000 0.993 50 T HN 0.213 nan 8.240 nan 0.000 0.535 51 P HA -0.176 nan 4.420 nan 0.000 0.218 51 P C 1.299 178.616 177.300 0.029 0.000 1.148 51 P CA 1.213 64.333 63.100 0.034 0.000 0.822 51 P CB 0.029 31.738 31.700 0.016 0.000 0.784 52 Q N -0.602 119.212 119.800 0.024 0.000 2.373 52 Q HA 0.042 4.381 4.340 -0.000 0.000 0.206 52 Q C -0.018 176.002 176.000 0.033 0.000 0.942 52 Q CA -0.060 55.756 55.803 0.021 0.000 0.953 52 Q CB -0.374 28.372 28.738 0.013 0.000 1.022 52 Q HN -0.075 nan 8.270 nan 0.000 0.502 53 R N 0.194 120.724 120.500 0.050 0.000 3.422 53 R HA -0.136 4.204 4.340 -0.000 0.000 0.267 53 R C 0.652 176.992 176.300 0.067 0.000 1.074 53 R CA 1.044 57.181 56.100 0.062 0.000 0.718 53 R CB -2.861 27.461 30.300 0.038 0.000 1.157 53 R HN 0.458 nan 8.270 nan 0.000 0.440 54 T N -0.319 114.283 114.554 0.080 0.000 2.607 54 T HA -0.156 4.194 4.350 -0.000 0.000 0.267 54 T C 1.954 176.709 174.700 0.092 0.000 1.049 54 T CA 1.670 63.817 62.100 0.079 0.000 1.162 54 T CB -0.069 68.851 68.868 0.085 0.000 0.863 54 T HN 0.348 nan 8.240 nan 0.000 0.424 55 L N 0.619 121.921 121.223 0.131 0.000 2.017 55 L HA -0.131 4.209 4.340 -0.000 0.000 0.208 55 L C 2.995 179.921 176.870 0.093 0.000 1.073 55 L CA 1.369 56.285 54.840 0.125 0.000 0.745 55 L CB -1.305 40.852 42.059 0.164 0.000 0.894 55 L HN 0.311 nan 8.230 nan 0.000 0.432 56 T N -0.888 113.717 114.554 0.086 0.000 2.684 56 T HA -0.267 4.083 4.350 -0.000 0.000 0.267 56 T C 1.822 176.545 174.700 0.038 0.000 1.036 56 T CA 1.368 63.501 62.100 0.054 0.000 1.148 56 T CB -0.255 68.634 68.868 0.036 0.000 0.863 56 T HN 0.375 nan 8.240 nan 0.000 0.436 57 Q N 0.457 120.280 119.800 0.038 0.000 2.437 57 Q HA -0.016 4.324 4.340 -0.000 0.000 0.210 57 Q C 1.622 177.640 176.000 0.031 0.000 0.972 57 Q CA 0.776 56.596 55.803 0.029 0.000 0.903 57 Q CB -0.012 28.743 28.738 0.027 0.000 0.967 57 Q HN 0.617 nan 8.270 nan 0.000 0.486 58 Q N -1.302 118.523 119.800 0.041 0.000 2.179 58 Q HA 0.186 4.526 4.340 -0.000 0.000 0.213 58 Q C 0.506 176.530 176.000 0.040 0.000 0.833 58 Q CA 0.247 56.075 55.803 0.040 0.000 0.990 58 Q CB 1.238 30.005 28.738 0.048 0.000 1.132 58 Q HN 0.420 nan 8.270 nan 0.000 0.493 59 G N 1.761 110.584 108.800 0.038 0.000 2.153 59 G HA2 -0.298 3.661 3.960 -0.000 0.000 0.252 59 G HA3 -0.298 3.661 3.960 -0.000 0.000 0.252 59 G C -0.137 174.793 174.900 0.050 0.000 0.994 59 G CA 0.246 45.369 45.100 0.038 0.000 0.698 59 G HN 0.209 nan 8.290 nan 0.000 0.521 60 K N 0.037 120.475 120.400 0.062 0.000 2.156 60 K HA 0.689 5.008 4.320 -0.000 0.000 0.254 60 K C -0.435 176.228 176.600 0.105 0.000 0.950 60 K CA -0.546 55.787 56.287 0.076 0.000 0.849 60 K CB 1.815 34.361 32.500 0.077 0.000 1.100 60 K HN 0.074 nan 8.250 nan 0.000 0.434 61 S N 1.758 117.533 115.700 0.124 0.000 2.561 61 S HA 0.365 4.835 4.470 -0.000 0.000 0.303 61 S C -1.544 173.155 174.600 0.164 0.000 1.110 61 S CA -0.745 57.572 58.200 0.196 0.000 1.034 61 S CB 0.955 64.315 63.200 0.267 0.000 1.010 61 S HN 0.416 nan 8.310 nan 0.000 0.482 62 L N 5.427 126.759 121.223 0.183 0.000 2.294 62 L HA 0.763 5.103 4.340 -0.000 0.000 0.283 62 L C -1.312 175.663 176.870 0.176 0.000 1.015 62 L CA -0.318 54.603 54.840 0.134 0.000 0.831 62 L CB 0.843 42.915 42.059 0.021 0.000 1.217 62 L HN 0.421 nan 8.230 nan 0.000 0.420 63 V N 5.864 125.857 119.914 0.132 0.000 2.735 63 V HA 0.519 4.639 4.120 -0.000 0.000 0.310 63 V C -0.257 175.929 176.094 0.154 0.000 1.061 63 V CA -0.701 61.634 62.300 0.059 0.000 0.913 63 V CB 2.061 33.778 31.823 -0.176 0.000 1.005 63 V HN 0.599 nan 8.190 nan 0.000 0.428 64 L N 4.587 125.941 121.223 0.218 0.000 2.305 64 L HA 0.680 5.020 4.340 -0.000 0.000 0.284 64 L C -0.135 176.930 176.870 0.324 0.000 1.013 64 L CA -0.401 54.578 54.840 0.231 0.000 0.819 64 L CB 1.656 43.826 42.059 0.185 0.000 1.227 64 L HN 0.671 nan 8.230 nan 0.000 0.417 65 R N 3.108 123.744 120.500 0.227 0.000 2.686 65 R HA 0.534 4.874 4.340 -0.000 0.000 0.286 65 R C -1.252 175.166 176.300 0.198 0.000 0.969 65 R CA -0.548 55.670 56.100 0.197 0.000 0.898 65 R CB 2.390 32.733 30.300 0.072 0.000 1.183 65 R HN 0.690 nan 8.270 nan 0.000 0.456 66 E N 4.984 125.312 120.200 0.213 0.000 2.256 66 E HA 0.366 4.716 4.350 -0.000 0.000 0.268 66 E C -1.357 175.260 176.600 0.030 0.000 0.877 66 E CA -0.690 55.798 56.400 0.146 0.000 0.757 66 E CB 1.511 31.366 29.700 0.259 0.000 1.183 66 E HN 0.541 nan 8.360 nan 0.000 0.418 67 I N 3.593 124.130 120.570 -0.055 0.000 2.436 67 I HA 0.324 4.494 4.170 -0.000 0.000 0.289 67 I C -0.413 175.587 176.117 -0.195 0.000 1.010 67 I CA -0.624 60.569 61.300 -0.179 0.000 1.098 67 I CB 1.858 39.650 38.000 -0.347 0.000 1.266 67 I HN 0.471 nan 8.210 nan 0.000 0.434 68 Q N 6.986 126.683 119.800 -0.171 0.000 2.397 68 Q HA 0.373 4.713 4.340 -0.000 0.000 0.275 68 Q C -2.132 173.788 176.000 -0.135 0.000 1.090 68 Q CA -1.668 54.057 55.803 -0.129 0.000 0.809 68 Q CB 2.978 31.684 28.738 -0.053 0.000 1.362 68 Q HN 0.362 nan 8.270 nan 0.000 0.431 69 P HA 0.007 nan 4.420 nan 0.000 0.255 69 P C 0.408 177.640 177.300 -0.112 0.000 1.301 69 P CA 0.427 63.476 63.100 -0.085 0.000 0.817 69 P CB 0.202 31.874 31.700 -0.047 0.000 1.259 70 A N 1.024 123.721 122.820 -0.205 0.000 1.978 70 A HA 0.102 4.421 4.320 -0.000 0.000 0.220 70 A C 1.910 179.417 177.584 -0.128 0.000 1.170 70 A CA 1.651 53.562 52.037 -0.210 0.000 0.636 70 A CB -1.695 17.038 19.000 -0.444 0.000 0.810 70 A HN 0.327 nan 8.150 nan 0.000 0.448 71 G N -1.617 107.111 108.800 -0.119 0.000 2.137 71 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.237 71 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.237 71 G C 0.050 174.920 174.900 -0.050 0.000 1.002 71 G CA 0.226 45.288 45.100 -0.063 0.000 0.702 71 G HN 0.531 nan 8.290 nan 0.000 0.515 72 I N 0.317 120.839 120.570 -0.079 0.000 2.371 72 I HA 0.387 4.557 4.170 -0.000 0.000 0.290 72 I C 0.478 176.592 176.117 -0.005 0.000 1.028 72 I CA -0.012 61.266 61.300 -0.036 0.000 1.345 72 I CB 1.197 39.170 38.000 -0.045 0.000 1.407 72 I HN -0.037 nan 8.210 nan 0.000 0.501 73 K N 7.401 127.815 120.400 0.024 0.000 2.426 73 K HA 0.710 5.030 4.320 -0.000 0.000 0.254 73 K C -1.355 175.287 176.600 0.069 0.000 0.936 73 K CA -0.529 55.787 56.287 0.048 0.000 0.801 73 K CB 2.261 34.781 32.500 0.034 0.000 1.139 73 K HN 0.436 nan 8.250 nan 0.000 0.424 74 L N 1.732 123.011 121.223 0.094 0.000 2.371 74 L HA 0.586 4.926 4.340 -0.000 0.000 0.262 74 L C -1.306 175.679 176.870 0.191 0.000 1.006 74 L CA -1.013 53.898 54.840 0.118 0.000 0.818 74 L CB 1.551 43.660 42.059 0.083 0.000 1.354 74 L HN 0.618 nan 8.230 nan 0.000 0.415 75 W N 4.435 125.717 121.300 -0.029 0.000 2.411 75 W HA 0.763 5.423 4.660 -0.001 0.000 0.317 75 W C -1.701 174.790 176.519 -0.047 0.000 1.030 75 W CA -1.333 55.980 57.345 -0.054 0.000 1.239 75 W CB 0.740 30.155 29.460 -0.075 0.000 1.304 75 W HN 0.232 nan 8.180 nan 0.000 0.437 76 I N 6.211 126.890 120.570 0.183 0.000 2.689 76 I HA 0.515 4.685 4.170 -0.000 0.000 0.299 76 I C -0.794 175.319 176.117 -0.007 0.000 1.059 76 I CA -1.376 59.909 61.300 -0.025 0.000 1.055 76 I CB 2.272 40.278 38.000 0.008 0.000 1.243 76 I HN 0.007 nan 8.210 nan 0.000 0.425 77 V N 5.021 124.881 119.914 -0.089 0.000 2.524 77 V HA 0.388 4.508 4.120 -0.000 0.000 0.297 77 V C -0.488 175.591 176.094 -0.025 0.000 1.035 77 V CA -0.789 61.492 62.300 -0.032 0.000 0.867 77 V CB 1.848 33.631 31.823 -0.065 0.000 1.004 77 V HN 0.639 nan 8.190 nan 0.000 0.426 78 K N 2.946 123.362 120.400 0.025 0.000 2.156 78 K HA 0.845 5.165 4.320 -0.000 0.000 0.254 78 K C 0.441 177.063 176.600 0.037 0.000 0.950 78 K CA 0.035 56.339 56.287 0.029 0.000 0.849 78 K CB 2.066 34.602 32.500 0.060 0.000 1.100 78 K HN 1.095 nan 8.250 nan 0.000 0.434 79 G N 2.286 111.102 108.800 0.026 0.000 2.698 79 G HA2 -0.178 3.781 3.960 -0.000 0.000 0.225 79 G HA3 -0.178 3.781 3.960 -0.000 0.000 0.225 79 G C -2.027 172.886 174.900 0.022 0.000 1.345 79 G CA -0.675 44.444 45.100 0.031 0.000 0.871 79 G HN 0.461 nan 8.290 nan 0.000 0.540 80 P HA 0.034 nan 4.420 nan 0.000 0.223 80 P C 0.487 177.809 177.300 0.036 0.000 1.151 80 P CA 1.201 64.322 63.100 0.035 0.000 0.787 80 P CB 0.012 31.733 31.700 0.034 0.000 0.788 81 E N -0.058 120.165 120.200 0.037 0.000 2.338 81 E HA 0.316 4.666 4.350 -0.000 0.000 0.272 81 E C 1.465 178.095 176.600 0.050 0.000 1.029 81 E CA -0.008 56.421 56.400 0.049 0.000 0.872 81 E CB 0.241 29.980 29.700 0.065 0.000 1.015 81 E HN -0.032 nan 8.360 nan 0.000 0.417 82 A N 3.420 126.271 122.820 0.051 0.000 1.986 82 A HA -0.218 4.102 4.320 -0.000 0.000 0.220 82 A C 1.220 178.837 177.584 0.056 0.000 1.171 82 A CA 1.960 54.027 52.037 0.049 0.000 0.640 82 A CB -0.472 18.556 19.000 0.046 0.000 0.811 82 A HN 0.708 nan 8.150 nan 0.000 0.451 83 D N -1.718 118.728 120.400 0.077 0.000 2.358 83 D HA 0.105 4.745 4.640 -0.000 0.000 0.224 83 D C 0.517 176.867 176.300 0.083 0.000 1.123 83 D CA -0.233 53.825 54.000 0.096 0.000 0.833 83 D CB -0.333 40.558 40.800 0.151 0.000 0.946 83 D HN 0.390 nan 8.370 nan 0.000 0.505 84 R N -0.148 120.378 120.500 0.044 0.000 2.387 84 R HA 0.576 4.916 4.340 -0.000 0.000 0.314 84 R C -1.843 174.447 176.300 -0.018 0.000 0.958 84 R CA -0.645 55.453 56.100 -0.004 0.000 0.846 84 R CB 1.304 31.598 30.300 -0.009 0.000 1.147 84 R HN 0.178 nan 8.270 nan 0.000 0.447 85 C N 4.373 123.645 119.300 -0.047 0.000 2.607 85 C HA 0.476 4.936 4.460 -0.000 0.000 0.350 85 C C -1.265 173.672 174.990 -0.088 0.000 1.101 85 C CA -0.389 58.599 59.018 -0.050 0.000 1.282 85 C CB 1.343 29.066 27.740 -0.028 0.000 1.825 85 C HN 0.946 nan 8.230 nan 0.000 0.460 86 E N 3.034 123.167 120.200 -0.111 0.000 2.277 86 E HA 0.827 5.177 4.350 -0.000 0.000 0.266 86 E C -0.646 175.837 176.600 -0.194 0.000 0.901 86 E CA -0.591 55.713 56.400 -0.159 0.000 0.782 86 E CB 2.285 31.869 29.700 -0.193 0.000 1.228 86 E HN 0.951 nan 8.360 nan 0.000 0.424 87 A N 1.160 123.856 122.820 -0.206 0.000 2.601 87 A HA 0.727 5.047 4.320 -0.000 0.000 0.291 87 A C -1.235 176.236 177.584 -0.189 0.000 1.075 87 A CA -0.566 51.344 52.037 -0.212 0.000 0.671 87 A CB 2.288 21.230 19.000 -0.098 0.000 1.277 87 A HN 0.410 nan 8.150 nan 0.000 0.417 88 T N 0.499 114.963 114.554 -0.150 0.000 2.982 88 T HA 0.439 4.789 4.350 -0.000 0.000 0.321 88 T C -1.097 173.624 174.700 0.035 0.000 1.229 88 T CA -0.653 61.407 62.100 -0.066 0.000 1.044 88 T CB 0.809 69.623 68.868 -0.089 0.000 1.184 88 T HN 0.680 nan 8.240 nan 0.000 0.477 89 N N 3.092 121.817 118.700 0.041 0.000 2.508 89 N HA 0.456 5.196 4.740 -0.000 0.000 0.264 89 N C -0.101 175.459 175.510 0.083 0.000 1.216 89 N CA -0.043 53.044 53.050 0.061 0.000 0.943 89 N CB 0.897 39.410 38.487 0.043 0.000 1.113 89 N HN 0.647 nan 8.380 nan 0.000 0.447 90 I N -2.366 118.253 120.570 0.081 0.000 2.785 90 I HA 0.364 4.534 4.170 -0.000 0.000 0.302 90 I C 1.184 177.318 176.117 0.029 0.000 1.069 90 I CA -0.839 60.501 61.300 0.067 0.000 1.045 90 I CB 2.092 40.133 38.000 0.069 0.000 1.236 90 I HN 0.439 nan 8.210 nan 0.000 0.429 91 T N 0.267 114.828 114.554 0.012 0.000 3.031 91 T HA 0.215 4.565 4.350 -0.000 0.000 0.254 91 T C 0.661 175.350 174.700 -0.018 0.000 1.060 91 T CA 0.405 62.504 62.100 -0.001 0.000 1.135 91 T CB -0.148 68.719 68.868 -0.002 0.000 0.896 91 T HN 0.636 nan 8.240 nan 0.000 0.472 92 K N 1.366 121.746 120.400 -0.033 0.000 2.473 92 K HA 0.435 4.754 4.320 -0.000 0.000 0.246 92 K C 0.139 176.688 176.600 -0.085 0.000 1.011 92 K CA -0.458 55.796 56.287 -0.056 0.000 0.984 92 K CB 1.794 34.257 32.500 -0.061 0.000 1.250 92 K HN -0.040 nan 8.250 nan 0.000 0.454 93 L N 3.511 124.682 121.223 -0.087 0.000 2.046 93 L HA -0.222 4.118 4.340 -0.000 0.000 0.208 93 L C 1.895 178.647 176.870 -0.196 0.000 1.077 93 L CA 2.156 56.916 54.840 -0.134 0.000 0.747 93 L CB -0.229 41.755 42.059 -0.124 0.000 0.896 93 L HN 0.709 nan 8.230 nan 0.000 0.432 94 D N -1.939 118.360 120.400 -0.168 0.000 2.178 94 D HA -0.153 4.487 4.640 -0.000 0.000 0.202 94 D C 1.818 178.023 176.300 -0.157 0.000 0.974 94 D CA 1.357 55.253 54.000 -0.172 0.000 0.841 94 D CB -0.381 40.344 40.800 -0.126 0.000 0.953 94 D HN 0.389 nan 8.370 nan 0.000 0.478 95 S N 0.950 116.566 115.700 -0.139 0.000 2.355 95 S HA -0.022 4.448 4.470 -0.000 0.000 0.222 95 S C 2.312 176.799 174.600 -0.188 0.000 1.031 95 S CA 1.179 59.297 58.200 -0.136 0.000 0.993 95 S CB -0.393 62.740 63.200 -0.112 0.000 0.859 95 S HN 0.545 nan 8.310 nan 0.000 0.453 96 A N 1.532 124.216 122.820 -0.227 0.000 1.908 96 A HA -0.225 4.095 4.320 -0.000 0.000 0.218 96 A C 2.116 179.480 177.584 -0.368 0.000 1.181 96 A CA 1.667 53.501 52.037 -0.337 0.000 0.627 96 A CB -0.746 18.047 19.000 -0.345 0.000 0.818 96 A HN 0.559 nan 8.150 nan 0.000 0.445 97 Q N -0.272 119.349 119.800 -0.300 0.000 2.061 97 Q HA -0.085 4.254 4.340 -0.000 0.000 0.204 97 Q C 1.652 177.547 176.000 -0.175 0.000 0.984 97 Q CA 1.123 56.777 55.803 -0.248 0.000 0.846 97 Q CB -0.263 28.343 28.738 -0.220 0.000 0.902 97 Q HN 0.580 nan 8.270 nan 0.000 0.421 101 E N 1.486 121.697 120.200 0.019 0.000 2.047 101 E HA -0.067 4.283 4.350 -0.000 0.000 0.191 101 E C 0.916 177.531 176.600 0.025 0.000 0.987 101 E CA 1.129 57.573 56.400 0.073 0.000 0.799 101 E CB 0.138 29.866 29.700 0.046 0.000 0.752 101 E HN 0.358 nan 8.360 nan 0.000 0.449 105 Y N 1.438 121.771 120.300 0.055 0.000 2.488 105 Y HA 0.656 5.206 4.550 -0.001 0.000 0.325 105 Y C 0.596 176.611 175.900 0.190 0.000 1.204 105 Y CA -0.862 57.318 58.100 0.133 0.000 1.229 105 Y CB 1.216 39.773 38.460 0.161 0.000 1.274 105 Y HN 0.321 nan 8.280 nan 0.000 0.493 106 E N -1.307 119.132 120.200 0.398 0.000 2.408 106 E HA 0.597 4.946 4.350 -0.000 0.000 0.275 106 E C -1.929 174.705 176.600 0.057 0.000 0.935 106 E CA -1.138 55.395 56.400 0.222 0.000 0.775 106 E CB 1.832 31.599 29.700 0.111 0.000 1.277 106 E HN 0.260 nan 8.360 nan 0.000 0.455 107 V N 3.027 122.842 119.914 -0.165 0.000 2.479 107 V HA 0.027 4.147 4.120 -0.000 0.000 0.281 107 V C 1.192 177.227 176.094 -0.099 0.000 1.031 107 V CA 0.230 62.315 62.300 -0.358 0.000 1.038 107 V CB 0.035 31.716 31.823 -0.236 0.000 0.981 107 V HN 0.751 nan 8.190 nan 0.000 0.478 108 I N 1.542 122.083 120.570 -0.048 0.000 3.708 108 I HA 0.394 4.563 4.170 -0.000 0.000 0.302 108 I C 0.654 176.761 176.117 -0.016 0.000 1.255 108 I CA 0.456 61.755 61.300 -0.001 0.000 1.362 108 I CB 0.371 38.389 38.000 0.031 0.000 1.100 108 I HN 0.636 nan 8.210 nan 0.000 0.434 109 Q N 1.148 120.958 119.800 0.016 0.000 2.527 109 Q HA 0.529 4.869 4.340 -0.000 0.000 0.280 109 Q C -1.792 174.277 176.000 0.115 0.000 0.977 109 Q CA -0.812 54.990 55.803 -0.000 0.000 0.837 109 Q CB 2.756 31.400 28.738 -0.156 0.000 1.454 109 Q HN 0.554 nan 8.270 nan 0.000 0.387 110 C N -0.090 119.219 119.300 0.015 0.000 3.090 110 C HA 1.046 5.506 4.460 -0.000 0.000 0.305 110 C C -0.730 174.178 174.990 -0.137 0.000 1.292 110 C CA -0.523 58.441 59.018 -0.089 0.000 1.482 110 C CB 1.525 29.155 27.740 -0.184 0.000 1.897 110 C HN 0.784 nan 8.230 nan 0.000 0.469 111 S N 0.736 116.307 115.700 -0.215 0.000 2.611 111 S HA 0.778 5.247 4.470 -0.000 0.000 0.268 111 S C -1.864 172.655 174.600 -0.135 0.000 1.156 111 S CA -0.562 57.554 58.200 -0.140 0.000 0.817 111 S CB 1.631 64.748 63.200 -0.138 0.000 1.122 111 S HN 0.945 nan 8.310 nan 0.000 0.466 112 K N 1.019 121.398 120.400 -0.035 0.000 2.508 112 K HA 0.653 4.973 4.320 -0.000 0.000 0.260 112 K C -1.522 175.103 176.600 0.041 0.000 0.949 112 K CA -0.887 55.379 56.287 -0.034 0.000 0.834 112 K CB 2.192 34.647 32.500 -0.075 0.000 1.365 112 K HN 0.755 nan 8.250 nan 0.000 0.437 113 K N 0.430 120.842 120.400 0.019 0.000 2.617 113 K HA 0.450 4.769 4.320 -0.000 0.000 0.293 113 K C -1.211 175.410 176.600 0.036 0.000 1.034 113 K CA -0.970 55.325 56.287 0.014 0.000 0.884 113 K CB 0.778 33.276 32.500 -0.003 0.000 1.541 113 K HN 0.205 nan 8.250 nan 0.000 0.409 114 I N 1.387 122.015 120.570 0.096 0.000 2.353 114 I HA 0.452 4.622 4.170 -0.000 0.000 0.293 114 I C -0.099 176.105 176.117 0.146 0.000 0.992 114 I CA -0.262 61.130 61.300 0.152 0.000 1.268 114 I CB 1.023 39.182 38.000 0.266 0.000 1.387 114 I HN 0.712 nan 8.210 nan 0.000 0.478 115 R N 3.548 124.136 120.500 0.146 0.000 2.651 115 R HA 0.680 5.020 4.340 -0.000 0.000 0.278 115 R C -1.525 174.885 176.300 0.183 0.000 1.010 115 R CA -0.317 55.871 56.100 0.147 0.000 0.896 115 R CB 1.931 32.313 30.300 0.137 0.000 1.211 115 R HN 0.689 nan 8.270 nan 0.000 0.456 116 S N 3.731 119.409 115.700 -0.037 0.000 2.526 116 S HA 0.599 5.069 4.470 -0.000 0.000 0.293 116 S C -0.830 173.334 174.600 -0.726 0.000 1.092 116 S CA -0.650 57.329 58.200 -0.368 0.000 0.980 116 S CB 1.353 64.404 63.200 -0.248 0.000 1.048 116 S HN 0.478 nan 8.310 nan 0.000 0.483 117 I N 3.039 122.826 120.570 -1.306 0.000 2.466 117 I HA 0.514 4.684 4.170 -0.000 0.000 0.289 117 I C -1.446 173.934 176.117 -1.228 0.000 1.026 117 I CA -0.507 60.138 61.300 -1.092 0.000 1.078 117 I CB 1.386 38.704 38.000 -1.137 0.000 1.249 117 I HN 0.499 nan 8.210 nan 0.000 0.429 118 F N 4.858 124.541 119.950 -0.447 0.000 2.579 118 F HA 0.602 5.129 4.527 -0.001 0.000 0.324 118 F C -0.446 175.263 175.800 -0.152 0.000 1.058 118 F CA -0.737 57.065 58.000 -0.330 0.000 0.944 118 F CB 1.565 40.526 39.000 -0.065 0.000 1.245 118 F HN 0.128 nan 8.300 nan 0.000 0.477 119 F N 0.776 120.865 119.950 0.232 0.000 2.495 119 F HA 0.691 5.218 4.527 -0.001 0.000 0.327 119 F C -0.591 175.386 175.800 0.295 0.000 1.103 119 F CA -1.253 56.878 58.000 0.219 0.000 0.949 119 F CB 2.036 41.127 39.000 0.151 0.000 1.142 119 F HN -0.042 nan 8.300 nan 0.000 0.457 120 V N 3.071 123.300 119.914 0.525 0.000 2.443 120 V HA 0.556 4.676 4.120 -0.000 0.000 0.272 120 V C 0.353 176.706 176.094 0.432 0.000 1.002 120 V CA -0.169 62.376 62.300 0.409 0.000 0.840 120 V CB 0.418 32.448 31.823 0.344 0.000 1.042 120 V HN 1.161 nan 8.190 nan 0.000 0.446 121 G N 4.726 113.728 108.800 0.337 0.000 2.531 121 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.274 121 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.274 121 G C 0.592 175.627 174.900 0.225 0.000 1.159 121 G CA 0.596 45.873 45.100 0.295 0.000 0.969 121 G HN 0.966 nan 8.290 nan 0.000 0.554 122 E N -0.042 120.247 120.200 0.147 0.000 2.465 122 E HA 0.433 4.782 4.350 -0.000 0.000 0.191 122 E C 0.125 176.602 176.600 -0.205 0.000 1.053 122 E CA -0.371 55.967 56.400 -0.103 0.000 0.869 122 E CB 0.027 29.604 29.700 -0.205 0.000 0.977 122 E HN 0.326 nan 8.360 nan 0.000 0.483 123 F N 1.486 121.522 119.950 0.144 0.000 2.385 123 F HA 0.340 4.867 4.527 -0.001 0.000 0.336 123 F C 0.676 176.708 175.800 0.387 0.000 1.100 123 F CA -0.576 57.547 58.000 0.205 0.000 1.116 123 F CB 0.926 40.075 39.000 0.247 0.000 1.166 123 F HN -0.013 nan 8.300 nan 0.000 0.511 124 H N 3.415 122.684 119.070 0.330 0.000 2.466 124 H HA 0.539 5.095 4.556 -0.000 0.000 0.338 124 H C -0.736 174.713 175.328 0.202 0.000 1.091 124 H CA -0.780 55.442 56.048 0.291 0.000 1.207 124 H CB 1.764 31.635 29.762 0.183 0.000 1.466 124 H HN 0.382 nan 8.280 nan 0.000 0.493 125 I N 3.228 123.926 120.570 0.213 0.000 2.410 125 I HA 0.143 4.312 4.170 -0.000 0.000 0.286 125 I C -0.337 175.746 176.117 -0.057 0.000 1.009 125 I CA -0.294 60.971 61.300 -0.058 0.000 1.111 125 I CB 1.784 39.760 38.000 -0.039 0.000 1.262 125 I HN 0.498 nan 8.210 nan 0.000 0.443 126 T N 7.094 121.539 114.554 -0.183 0.000 2.770 126 T HA 0.459 4.808 4.350 -0.000 0.000 0.283 126 T C -0.630 173.951 174.700 -0.198 0.000 0.988 126 T CA -0.365 61.636 62.100 -0.165 0.000 0.957 126 T CB 1.452 70.244 68.868 -0.127 0.000 0.930 126 T HN 0.194 nan 8.240 nan 0.000 0.443 127 L N 4.488 125.632 121.223 -0.132 0.000 2.298 127 L HA 0.578 4.917 4.340 -0.000 0.000 0.284 127 L C -0.997 175.879 176.870 0.010 0.000 1.013 127 L CA -0.309 54.431 54.840 -0.168 0.000 0.824 127 L CB 0.807 42.763 42.059 -0.172 0.000 1.221 127 L HN 0.473 nan 8.230 nan 0.000 0.418 128 D N 3.952 124.396 120.400 0.074 0.000 2.299 128 D HA 0.413 5.053 4.640 -0.000 0.000 0.243 128 D C -1.387 175.108 176.300 0.324 0.000 0.982 128 D CA 0.122 54.217 54.000 0.158 0.000 0.924 128 D CB 2.093 42.930 40.800 0.062 0.000 1.238 128 D HN 0.313 nan 8.370 nan 0.000 0.484 129 F N 1.868 121.868 119.950 0.083 0.000 2.553 129 F HA 0.413 4.940 4.527 0.000 0.000 0.335 129 F C -1.766 174.044 175.800 0.017 0.000 1.148 129 F CA -1.088 56.870 58.000 -0.070 0.000 0.963 129 F CB 0.923 39.841 39.000 -0.137 0.000 1.217 129 F HN 0.047 nan 8.300 nan 0.000 0.441 130 L N 6.569 127.520 121.223 -0.455 0.000 2.313 130 L HA 0.374 4.713 4.340 -0.000 0.000 0.273 130 L C -0.466 176.054 176.870 -0.583 0.000 1.028 130 L CA -0.394 54.260 54.840 -0.310 0.000 0.871 130 L CB 0.100 42.249 42.059 0.150 0.000 1.242 130 L HN 0.591 nan 8.230 nan 0.000 0.434 131 D N 3.628 123.455 120.400 -0.954 0.000 2.658 131 D HA 0.306 4.945 4.640 -0.000 0.000 0.230 131 D C 1.314 177.428 176.300 -0.311 0.000 1.118 131 D CA 1.938 55.533 54.000 -0.675 0.000 0.848 131 D CB 0.654 41.256 40.800 -0.329 0.000 1.160 131 D HN 0.886 nan 8.370 nan 0.000 0.497 132 G N 2.539 111.185 108.800 -0.257 0.000 2.217 132 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.246 132 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.246 132 G C 0.772 175.356 174.900 -0.527 0.000 0.990 132 G CA 0.315 45.187 45.100 -0.379 0.000 0.627 132 G HN 0.483 nan 8.290 nan 0.000 0.522 133 F N 0.551 120.480 119.950 -0.034 0.000 2.747 133 F HA 0.517 5.043 4.527 -0.001 0.000 0.305 133 F C 1.686 177.516 175.800 0.051 0.000 1.065 133 F CA 1.281 59.324 58.000 0.072 0.000 1.230 133 F CB 0.959 40.072 39.000 0.189 0.000 1.027 133 F HN 1.031 nan 8.300 nan 0.000 0.607 134 G N -0.298 108.584 108.800 0.136 0.000 2.409 134 G HA2 -0.072 3.888 3.960 -0.000 0.000 0.421 134 G HA3 -0.072 3.888 3.960 -0.000 0.000 0.421 134 G C -1.393 173.475 174.900 -0.053 0.000 1.259 134 G CA -1.069 44.060 45.100 0.048 0.000 1.011 134 G HN 0.213 nan 8.290 nan 0.000 0.497 135 H N -1.101 117.973 119.070 0.008 0.000 2.483 135 H HA 0.787 5.343 4.556 -0.000 0.000 0.338 135 H C -0.358 174.766 175.328 -0.341 0.000 1.152 135 H CA 0.052 56.131 56.048 0.052 0.000 1.264 135 H CB 1.179 31.012 29.762 0.118 0.000 1.510 135 H HN 0.473 nan 8.280 nan 0.000 0.530 136 F N -0.146 119.897 119.950 0.154 0.000 2.613 136 F HA 0.668 5.195 4.527 -0.000 0.000 0.310 136 F C -0.516 175.246 175.800 -0.063 0.000 1.085 136 F CA -0.888 57.149 58.000 0.061 0.000 0.945 136 F CB 1.834 40.855 39.000 0.035 0.000 1.298 136 F HN 0.618 nan 8.300 nan 0.000 0.455 137 A N 1.301 124.215 122.820 0.157 0.000 2.414 137 A HA 0.826 5.146 4.320 -0.000 0.000 0.306 137 A C -1.461 176.149 177.584 0.043 0.000 1.054 137 A CA -0.647 51.332 52.037 -0.097 0.000 0.724 137 A CB 1.556 20.389 19.000 -0.277 0.000 1.267 137 A HN 0.764 nan 8.150 nan 0.000 0.418 138 E N 0.684 120.787 120.200 -0.163 0.000 2.224 138 E HA 0.545 4.894 4.350 -0.000 0.000 0.265 138 E C -1.859 174.641 176.600 -0.167 0.000 0.878 138 E CA -0.216 56.179 56.400 -0.008 0.000 0.759 138 E CB 2.034 31.736 29.700 0.003 0.000 1.164 138 E HN 0.480 nan 8.360 nan 0.000 0.414 139 F N 1.780 121.862 119.950 0.221 0.000 2.444 139 F HA 0.694 5.221 4.527 -0.001 0.000 0.342 139 F C 0.298 176.237 175.800 0.231 0.000 1.121 139 F CA -0.584 57.560 58.000 0.239 0.000 0.997 139 F CB 1.801 40.946 39.000 0.242 0.000 1.130 139 F HN 0.462 nan 8.300 nan 0.000 0.454 140 A N 3.727 126.767 122.820 0.365 0.000 2.569 140 A HA 0.941 5.260 4.320 -0.000 0.000 0.290 140 A C -1.678 175.951 177.584 0.076 0.000 1.136 140 A CA -0.624 51.538 52.037 0.207 0.000 0.710 140 A CB 2.161 21.233 19.000 0.119 0.000 1.303 140 A HN 0.628 nan 8.150 nan 0.000 0.413 144 D N 0.816 121.265 120.400 0.083 0.000 2.407 144 D HA 0.212 4.852 4.640 -0.000 0.000 0.208 144 D C -0.213 176.231 176.300 0.240 0.000 1.083 144 D CA 0.080 54.133 54.000 0.090 0.000 0.844 144 D CB 0.457 41.260 40.800 0.006 0.000 0.967 144 D HN 0.468 nan 8.370 nan 0.000 0.506 145 D N 1.139 121.678 120.400 0.231 0.000 2.441 145 D HA 0.003 4.642 4.640 -0.000 0.000 0.221 145 D C 0.994 177.387 176.300 0.155 0.000 1.156 145 D CA -0.071 54.041 54.000 0.186 0.000 0.896 145 D CB 0.754 41.637 40.800 0.138 0.000 1.028 145 D HN -0.006 nan 8.370 nan 0.000 0.509 146 E N 1.623 121.874 120.200 0.085 0.000 2.409 146 E HA -0.152 4.198 4.350 -0.000 0.000 0.198 146 E C 1.340 177.846 176.600 -0.156 0.000 1.024 146 E CA 1.053 57.282 56.400 -0.284 0.000 0.861 146 E CB 0.331 29.760 29.700 -0.451 0.000 0.788 146 E HN 0.546 nan 8.360 nan 0.000 0.521 147 T N -2.823 111.706 114.554 -0.041 0.000 3.055 147 T HA 0.134 4.484 4.350 -0.000 0.000 0.265 147 T C 1.485 176.174 174.700 -0.018 0.000 1.111 147 T CA 0.568 62.650 62.100 -0.031 0.000 1.118 147 T CB 0.308 69.170 68.868 -0.011 0.000 0.909 147 T HN 0.141 nan 8.240 nan 0.000 0.501 148 A N 0.319 123.151 122.820 0.020 0.000 2.379 148 A HA 0.580 4.900 4.320 -0.000 0.000 0.236 148 A C 1.930 179.586 177.584 0.120 0.000 1.272 148 A CA -0.343 51.706 52.037 0.020 0.000 0.886 148 A CB -0.632 18.363 19.000 -0.008 0.000 0.962 148 A HN 0.509 nan 8.150 nan 0.000 0.504 149 L N -0.753 120.520 121.223 0.083 0.000 1.994 149 L HA -0.216 4.124 4.340 -0.000 0.000 0.208 149 L C 3.092 180.025 176.870 0.105 0.000 1.071 149 L CA 1.481 56.382 54.840 0.101 0.000 0.745 149 L CB -0.586 41.446 42.059 -0.044 0.000 0.892 149 L HN 0.450 nan 8.230 nan 0.000 0.431 150 A N -0.012 122.832 122.820 0.041 0.000 1.883 150 A HA -0.277 4.043 4.320 -0.000 0.000 0.217 150 A C 2.437 180.051 177.584 0.050 0.000 1.186 150 A CA 2.035 54.095 52.037 0.038 0.000 0.624 150 A CB -0.677 18.328 19.000 0.010 0.000 0.822 150 A HN 0.359 nan 8.150 nan 0.000 0.444 151 R N -2.140 118.369 120.500 0.014 0.000 2.081 151 R HA -0.186 4.154 4.340 -0.000 0.000 0.235 151 R C 1.939 178.254 176.300 0.025 0.000 1.131 151 R CA 1.858 57.942 56.100 -0.026 0.000 0.960 151 R CB -0.410 29.820 30.300 -0.118 0.000 0.856 151 R HN 0.571 nan 8.270 nan 0.000 0.436 152 Y N 0.301 120.650 120.300 0.081 0.000 2.200 152 Y HA -0.138 4.411 4.550 -0.000 0.000 0.290 152 Y C 2.548 178.546 175.900 0.164 0.000 1.137 152 Y CA 1.678 59.863 58.100 0.142 0.000 1.163 152 Y CB -0.305 38.208 38.460 0.088 0.000 0.988 152 Y HN 0.054 nan 8.280 nan 0.000 0.518 153 R N 0.489 121.153 120.500 0.272 0.000 2.120 153 R HA -0.165 4.175 4.340 -0.000 0.000 0.234 153 R C 1.861 178.249 176.300 0.147 0.000 1.123 153 R CA 1.637 57.852 56.100 0.191 0.000 0.975 153 R CB -0.072 30.304 30.300 0.127 0.000 0.866 153 R HN 0.425 nan 8.270 nan 0.000 0.446 154 E N -0.268 120.002 120.200 0.116 0.000 2.072 154 E HA -0.154 4.196 4.350 -0.000 0.000 0.190 154 E C 2.081 178.714 176.600 0.055 0.000 0.982 154 E CA 1.032 57.471 56.400 0.066 0.000 0.803 154 E CB 0.049 29.771 29.700 0.037 0.000 0.755 154 E HN 0.323 nan 8.360 nan 0.000 0.453 155 R N 0.408 120.968 120.500 0.100 0.000 2.148 155 R HA -0.057 4.283 4.340 -0.000 0.000 0.227 155 R C 2.280 178.563 176.300 -0.027 0.000 1.103 155 R CA 0.720 56.847 56.100 0.045 0.000 0.983 155 R CB -0.175 30.230 30.300 0.176 0.000 0.874 155 R HN 0.173 nan 8.270 nan 0.000 0.451 156 L N -0.035 121.264 121.223 0.126 0.000 2.240 156 L HA -0.088 4.252 4.340 -0.000 0.000 0.211 156 L C 2.138 178.974 176.870 -0.058 0.000 1.106 156 L CA 0.528 55.428 54.840 0.099 0.000 0.793 156 L CB -0.100 42.127 42.059 0.280 0.000 0.927 156 L HN -0.001 nan 8.230 nan 0.000 0.446 157 V N -0.151 119.755 119.914 -0.014 0.000 2.323 157 V HA -0.199 3.920 4.120 -0.000 0.000 0.244 157 V C 2.722 178.726 176.094 -0.149 0.000 1.041 157 V CA 1.670 63.944 62.300 -0.043 0.000 1.025 157 V CB -0.710 31.126 31.823 0.021 0.000 0.656 157 V HN 0.443 nan 8.190 nan 0.000 0.451 158 A N -0.299 122.446 122.820 -0.126 0.000 1.883 158 A HA -0.203 4.117 4.320 -0.000 0.000 0.217 158 A C 2.287 179.737 177.584 -0.223 0.000 1.186 158 A CA 2.054 54.000 52.037 -0.151 0.000 0.624 158 A CB -0.625 18.302 19.000 -0.121 0.000 0.822 158 A HN 0.465 nan 8.150 nan 0.000 0.444 159 L N -0.666 120.400 121.223 -0.262 0.000 1.989 159 L HA -0.232 4.108 4.340 -0.000 0.000 0.211 159 L C 2.925 179.594 176.870 -0.334 0.000 1.071 159 L CA 1.712 56.394 54.840 -0.263 0.000 0.749 159 L CB -0.499 41.408 42.059 -0.252 0.000 0.890 159 L HN 0.433 nan 8.230 nan 0.000 0.431 160 A N -0.907 121.474 122.820 -0.732 0.000 1.978 160 A HA -0.274 4.046 4.320 -0.000 0.000 0.220 160 A C 2.045 179.355 177.584 -0.457 0.000 1.170 160 A CA 1.697 53.120 52.037 -1.024 0.000 0.636 160 A CB -0.520 17.631 19.000 -1.414 0.000 0.810 160 A HN 0.652 nan 8.150 nan 0.000 0.448 161 Q N -0.655 118.940 119.800 -0.342 0.000 2.170 161 Q HA -0.239 4.101 4.340 -0.000 0.000 0.203 161 Q C 2.177 178.000 176.000 -0.295 0.000 0.976 161 Q CA 1.572 57.234 55.803 -0.235 0.000 0.858 161 Q CB -0.236 28.402 28.738 -0.167 0.000 0.907 161 Q HN 0.785 nan 8.270 nan 0.000 0.433 162 Q N -0.386 119.198 119.800 -0.360 0.000 2.170 162 Q HA -0.129 4.211 4.340 -0.000 0.000 0.203 162 Q C 0.875 176.322 176.000 -0.922 0.000 0.976 162 Q CA 0.947 56.405 55.803 -0.576 0.000 0.858 162 Q CB 0.021 28.399 28.738 -0.599 0.000 0.907 162 Q HN 0.366 nan 8.270 nan 0.000 0.433 163 F N -0.133 119.476 119.950 -0.570 0.000 2.664 163 F HA 0.116 4.643 4.527 -0.000 0.000 0.301 163 F C -0.137 175.420 175.800 -0.406 0.000 1.126 163 F CA -0.022 57.631 58.000 -0.578 0.000 1.373 163 F CB -0.056 38.662 39.000 -0.470 0.000 1.042 163 F HN 0.105 nan 8.300 nan 0.000 0.535 164 H N -0.331 118.700 119.070 -0.065 0.000 2.756 164 H HA -0.154 4.402 4.556 -0.000 0.000 0.315 164 H C -0.363 174.963 175.328 -0.003 0.000 1.210 164 H CA 0.267 56.291 56.048 -0.040 0.000 1.150 164 H CB -1.987 27.759 29.762 -0.027 0.000 1.463 164 H HN 0.301 nan 8.280 nan 0.000 0.427 165 L N 0.856 122.074 121.223 -0.009 0.000 2.341 165 L HA 0.463 4.803 4.340 -0.000 0.000 0.278 165 L C 0.808 177.645 176.870 -0.056 0.000 1.005 165 L CA -0.494 54.317 54.840 -0.049 0.000 0.818 165 L CB 2.043 43.919 42.059 -0.305 0.000 1.259 165 L HN 0.324 nan 8.230 nan 0.000 0.418 166 S N 0.144 115.904 115.700 0.100 0.000 2.759 166 S HA 0.324 4.794 4.470 -0.000 0.000 0.310 166 S C 0.521 175.287 174.600 0.278 0.000 1.123 166 S CA -0.658 57.627 58.200 0.142 0.000 0.959 166 S CB 1.839 65.102 63.200 0.105 0.000 1.172 166 S HN 0.609 nan 8.310 nan 0.000 0.539 167 E N 0.510 120.836 120.200 0.209 0.000 2.333 167 E HA 0.017 4.367 4.350 -0.000 0.000 0.198 167 E C 1.761 178.464 176.600 0.172 0.000 1.007 167 E CA 1.375 57.889 56.400 0.189 0.000 0.845 167 E CB -0.683 29.096 29.700 0.131 0.000 0.766 167 E HN 0.727 nan 8.360 nan 0.000 0.507 168 A N 0.303 123.220 122.820 0.163 0.000 2.066 168 A HA -0.090 4.230 4.320 -0.000 0.000 0.218 168 A C 1.391 179.077 177.584 0.169 0.000 1.157 168 A CA 1.356 53.479 52.037 0.144 0.000 0.670 168 A CB -0.060 19.008 19.000 0.113 0.000 0.804 168 A HN 0.189 nan 8.150 nan 0.000 0.453 169 D N -0.531 120.006 120.400 0.228 0.000 2.360 169 D HA 0.028 4.668 4.640 -0.000 0.000 0.210 169 D C 0.225 176.683 176.300 0.264 0.000 1.047 169 D CA -0.000 54.162 54.000 0.270 0.000 0.854 169 D CB -0.012 40.989 40.800 0.335 0.000 0.936 169 D HN 0.104 nan 8.370 nan 0.000 0.514 170 R N 1.903 122.477 120.500 0.124 0.000 2.480 170 R HA 0.035 4.375 4.340 -0.000 0.000 0.303 170 R C 0.260 176.462 176.300 -0.163 0.000 0.985 170 R CA 0.205 56.149 56.100 -0.259 0.000 1.051 170 R CB 0.305 30.400 30.300 -0.342 0.000 0.935 170 R HN 0.041 nan 8.270 nan 0.000 0.410 171 E N 1.786 121.875 120.200 -0.184 0.000 2.115 171 E HA 0.106 4.456 4.350 -0.000 0.000 0.282 171 E C -0.160 176.342 176.600 -0.163 0.000 0.987 171 E CA -0.183 56.217 56.400 -0.000 0.000 0.797 171 E CB 0.538 30.350 29.700 0.187 0.000 1.086 171 E HN 0.424 nan 8.360 nan 0.000 0.397 172 H N 2.734 121.802 119.070 -0.003 0.000 2.562 172 H HA 0.258 4.814 4.556 -0.000 0.000 0.267 172 H C 0.042 175.355 175.328 -0.026 0.000 0.959 172 H CA 0.172 56.208 56.048 -0.020 0.000 1.204 172 H CB 0.375 30.130 29.762 -0.012 0.000 1.430 172 H HN 0.216 nan 8.280 nan 0.000 0.545 173 R N 1.252 121.793 120.500 0.069 0.000 2.490 173 R HA 0.253 4.593 4.340 -0.000 0.000 0.278 173 R C 0.441 176.706 176.300 -0.058 0.000 1.069 173 R CA -0.106 55.990 56.100 -0.007 0.000 1.080 173 R CB 0.958 31.234 30.300 -0.039 0.000 1.030 173 R HN 0.220 nan 8.270 nan 0.000 0.491 174 S N 0.923 116.587 115.700 -0.061 0.000 2.645 174 S HA -0.025 4.445 4.470 -0.000 0.000 0.266 174 S C 1.094 175.650 174.600 -0.075 0.000 1.258 174 S CA -0.639 57.533 58.200 -0.046 0.000 0.990 174 S CB 0.420 63.607 63.200 -0.021 0.000 0.967 174 S HN 0.671 nan 8.310 nan 0.000 0.556 175 Y N 1.486 121.675 120.300 -0.184 0.000 2.081 175 Y HA -0.172 4.378 4.550 0.001 0.000 0.280 175 Y C 2.446 178.181 175.900 -0.275 0.000 1.163 175 Y CA 2.286 60.248 58.100 -0.231 0.000 1.135 175 Y CB -0.735 37.678 38.460 -0.078 0.000 0.970 175 Y HN 0.877 nan 8.280 nan 0.000 0.498 176 K N 0.110 120.299 120.400 -0.350 0.000 2.103 176 K HA -0.217 4.103 4.320 -0.000 0.000 0.207 176 K C 1.945 178.285 176.600 -0.433 0.000 1.048 176 K CA 1.986 57.903 56.287 -0.617 0.000 0.930 176 K CB -0.142 31.920 32.500 -0.729 0.000 0.716 176 K HN 0.522 nan 8.250 nan 0.000 0.444 177 E N 0.258 120.281 120.200 -0.295 0.000 2.107 177 E HA -0.143 4.207 4.350 -0.000 0.000 0.191 177 E C 2.045 178.485 176.600 -0.267 0.000 0.982 177 E CA 1.054 57.318 56.400 -0.227 0.000 0.809 177 E CB -0.047 29.566 29.700 -0.145 0.000 0.756 177 E HN 0.328 nan 8.360 nan 0.000 0.459 178 I N 1.113 121.474 120.570 -0.347 0.000 2.226 178 I HA -0.264 3.906 4.170 -0.000 0.000 0.245 178 I C 2.182 177.846 176.117 -0.755 0.000 1.100 178 I CA 0.720 61.712 61.300 -0.513 0.000 1.374 178 I CB -0.145 37.490 38.000 -0.608 0.000 1.057 178 I HN 0.163 nan 8.210 nan 0.000 0.413 179 L N -0.059 120.782 121.223 -0.638 0.000 2.083 179 L HA -0.163 4.177 4.340 -0.000 0.000 0.209 179 L C 2.574 179.321 176.870 -0.205 0.000 1.083 179 L CA 1.735 56.299 54.840 -0.459 0.000 0.752 179 L CB -1.316 40.468 42.059 -0.458 0.000 0.899 179 L HN 0.213 nan 8.230 nan 0.000 0.433 180 S N -0.636 114.927 115.700 -0.228 0.000 2.447 180 S HA 0.110 4.580 4.470 -0.000 0.000 0.233 180 S C 1.209 175.779 174.600 -0.050 0.000 1.006 180 S CA 0.464 58.586 58.200 -0.129 0.000 0.957 180 S CB -0.214 62.896 63.200 -0.150 0.000 0.773 180 S HN 0.580 nan 8.310 nan 0.000 0.507 181 A N 0.000 122.791 122.820 -0.048 0.000 2.254 181 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 181 A CA 0.000 52.063 52.037 0.043 0.000 0.836 181 A CB 0.000 19.120 19.000 0.201 0.000 0.831 181 A HN 0.000 nan 8.150 nan 0.000 0.486