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 3mex_1_B DATA FIRST_RESID 1 DATA SEQUENCE MNYPVNPDLM PALMAVFQHV RTRIQSELDC QRLDLTPPDV HVLKLIDEQR DATA SEQUENCE GLNLQDLGRQ MCRDKALITR KIRELEGRNL VRRERNPSDQ RSFQLFLTDE DATA SEQUENCE GLAIHQHAEA IMSRVHDELF APLTPVEQAT LVHLLDQSLA AQ 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.131 176.300 -0.282 0.000 1.140 1 M CA 0.000 55.175 55.300 -0.209 0.000 0.988 1 M CB 0.000 32.456 32.600 -0.240 0.000 1.302 2 N N 3.302 121.790 118.700 -0.353 0.000 2.258 2 N HA 0.638 5.377 4.740 -0.001 0.000 0.299 2 N C -1.842 173.456 175.510 -0.353 0.000 1.047 2 N CA -0.236 52.662 53.050 -0.253 0.000 0.814 2 N CB 1.400 39.828 38.487 -0.099 0.000 1.413 2 N HN 0.618 nan 8.380 nan 0.000 0.478 3 Y N 0.336 120.635 120.300 -0.002 0.000 2.519 3 Y HA 0.517 5.065 4.550 -0.002 0.000 0.324 3 Y C -1.416 174.482 175.900 -0.003 0.000 1.214 3 Y CA -1.778 56.321 58.100 -0.002 0.000 1.260 3 Y CB -0.010 38.448 38.460 -0.003 0.000 1.311 3 Y HN 0.367 nan 8.280 nan 0.000 0.505 4 P HA 0.101 nan 4.420 nan 0.000 0.267 4 P C -1.151 176.196 177.300 0.079 0.000 1.200 4 P CA -0.229 62.921 63.100 0.084 0.000 0.772 4 P CB 0.447 32.187 31.700 0.067 0.000 0.855 5 V N 3.631 123.574 119.914 0.049 0.000 2.385 5 V HA 0.102 4.221 4.120 -0.001 0.000 0.269 5 V C 0.775 176.881 176.094 0.020 0.000 1.043 5 V CA -0.786 61.535 62.300 0.036 0.000 0.906 5 V CB 0.554 32.393 31.823 0.027 0.000 0.995 5 V HN 0.610 nan 8.190 nan 0.000 0.467 6 N N 8.316 127.024 118.700 0.012 0.000 2.365 6 N HA 0.010 4.749 4.740 -0.001 0.000 0.265 6 N C -1.059 174.450 175.510 -0.002 0.000 1.288 6 N CA -0.995 52.056 53.050 0.001 0.000 0.869 6 N CB 1.464 39.946 38.487 -0.009 0.000 1.071 6 N HN 0.391 nan 8.380 nan 0.000 0.480 7 P HA -0.042 nan 4.420 nan 0.000 0.226 7 P C 0.100 177.394 177.300 -0.009 0.000 1.153 7 P CA 0.798 63.896 63.100 -0.003 0.000 0.777 7 P CB 0.466 32.166 31.700 -0.001 0.000 0.794 8 D N -0.589 119.803 120.400 -0.013 0.000 2.347 8 D HA 0.014 4.653 4.640 -0.001 0.000 0.215 8 D C 1.967 178.250 176.300 -0.029 0.000 0.976 8 D CA 0.283 54.272 54.000 -0.019 0.000 0.884 8 D CB -0.090 40.699 40.800 -0.019 0.000 0.915 8 D HN 0.231 nan 8.370 nan 0.000 0.526 9 L N 0.328 121.533 121.223 -0.029 0.000 2.034 9 L HA -0.074 4.266 4.340 -0.001 0.000 0.203 9 L C 2.402 179.236 176.870 -0.060 0.000 1.074 9 L CA 0.659 55.473 54.840 -0.043 0.000 0.748 9 L CB -0.165 41.873 42.059 -0.035 0.000 0.905 9 L HN 0.010 nan 8.230 nan 0.000 0.439 10 M N 0.369 119.943 119.600 -0.043 0.000 2.073 10 M HA -0.183 4.296 4.480 -0.001 0.000 0.258 10 M C -0.491 175.777 176.300 -0.053 0.000 1.070 10 M CA 2.325 57.599 55.300 -0.044 0.000 1.103 10 M CB -1.590 31.002 32.600 -0.013 0.000 1.321 10 M HN 0.024 nan 8.290 nan 0.000 0.405 11 P HA -0.101 nan 4.420 nan 0.000 0.216 11 P C 1.128 178.395 177.300 -0.054 0.000 1.150 11 P CA 2.240 65.320 63.100 -0.033 0.000 0.843 11 P CB -0.322 31.365 31.700 -0.022 0.000 0.787 12 A N -0.936 121.842 122.820 -0.069 0.000 1.872 12 A HA -0.137 4.183 4.320 -0.001 0.000 0.214 12 A C 2.119 179.617 177.584 -0.143 0.000 1.187 12 A CA 1.260 53.246 52.037 -0.084 0.000 0.614 12 A CB -1.571 17.387 19.000 -0.070 0.000 0.826 12 A HN 0.143 nan 8.150 nan 0.000 0.442 13 L N -0.816 120.281 121.223 -0.210 0.000 2.056 13 L HA -0.083 4.256 4.340 -0.001 0.000 0.207 13 L C 2.366 178.913 176.870 -0.538 0.000 1.078 13 L CA 1.730 56.309 54.840 -0.435 0.000 0.749 13 L CB -0.436 41.332 42.059 -0.484 0.000 0.901 13 L HN 0.292 nan 8.230 nan 0.000 0.433 14 M N -0.951 118.499 119.600 -0.251 0.000 2.159 14 M HA -0.128 4.351 4.480 -0.001 0.000 0.263 14 M C 2.325 178.630 176.300 0.008 0.000 1.063 14 M CA 1.598 56.866 55.300 -0.053 0.000 1.110 14 M CB -1.280 31.335 32.600 0.025 0.000 1.374 14 M HN 0.441 nan 8.290 nan 0.000 0.411 15 A N -0.415 122.384 122.820 -0.035 0.000 1.930 15 A HA -0.051 4.269 4.320 -0.001 0.000 0.217 15 A C 2.393 179.985 177.584 0.014 0.000 1.175 15 A CA 1.319 53.355 52.037 -0.001 0.000 0.627 15 A CB -0.744 18.242 19.000 -0.023 0.000 0.815 15 A HN 0.291 nan 8.150 nan 0.000 0.443 16 V N -0.822 119.063 119.914 -0.048 0.000 2.323 16 V HA -0.176 3.944 4.120 -0.001 0.000 0.244 16 V C 2.310 178.499 176.094 0.159 0.000 1.041 16 V CA 1.684 63.974 62.300 -0.017 0.000 1.025 16 V CB -0.944 30.849 31.823 -0.051 0.000 0.656 16 V HN 0.517 nan 8.190 nan 0.000 0.451 17 F N 0.743 120.722 119.950 0.049 0.000 2.063 17 F HA -0.293 4.235 4.527 0.002 0.000 0.298 17 F C 2.629 178.450 175.800 0.034 0.000 1.109 17 F CA 2.078 60.105 58.000 0.045 0.000 1.212 17 F CB -1.394 37.627 39.000 0.035 0.000 0.973 17 F HN 0.220 nan 8.300 nan 0.000 0.480 18 Q N -0.554 119.389 119.800 0.238 0.000 2.045 18 Q HA -0.245 4.094 4.340 -0.001 0.000 0.206 18 Q C 2.424 178.479 176.000 0.092 0.000 0.991 18 Q CA 2.143 58.022 55.803 0.127 0.000 0.851 18 Q CB -0.723 28.070 28.738 0.093 0.000 0.911 18 Q HN 0.511 nan 8.270 nan 0.000 0.418 19 H N -0.557 118.518 119.070 0.008 0.000 2.267 19 H HA -0.127 4.427 4.556 -0.003 0.000 0.297 19 H C 1.955 177.250 175.328 -0.054 0.000 1.080 19 H CA 2.167 58.190 56.048 -0.041 0.000 1.278 19 H CB -0.310 29.400 29.762 -0.086 0.000 1.365 19 H HN 0.247 nan 8.280 nan 0.000 0.489 20 V N 1.637 121.645 119.914 0.157 0.000 2.252 20 V HA -0.301 3.818 4.120 -0.001 0.000 0.249 20 V C 2.974 179.066 176.094 -0.004 0.000 1.056 20 V CA 2.490 64.814 62.300 0.040 0.000 1.022 20 V CB -0.737 31.113 31.823 0.047 0.000 0.641 20 V HN 0.406 nan 8.190 nan 0.000 0.445 21 R N 0.299 120.815 120.500 0.026 0.000 2.081 21 R HA -0.177 4.162 4.340 -0.001 0.000 0.235 21 R C 2.452 178.736 176.300 -0.026 0.000 1.131 21 R CA 2.164 58.266 56.100 0.002 0.000 0.960 21 R CB -0.522 29.780 30.300 0.003 0.000 0.856 21 R HN 0.729 nan 8.270 nan 0.000 0.436 22 T N -1.426 113.099 114.554 -0.049 0.000 2.857 22 T HA -0.000 4.349 4.350 -0.001 0.000 0.266 22 T C 2.025 176.663 174.700 -0.103 0.000 1.048 22 T CA 0.426 62.485 62.100 -0.069 0.000 1.139 22 T CB -0.206 68.618 68.868 -0.073 0.000 0.874 22 T HN 0.163 nan 8.240 nan 0.000 0.455 23 R N 0.674 121.072 120.500 -0.169 0.000 2.075 23 R HA 0.173 4.512 4.340 -0.001 0.000 0.232 23 R C 2.518 178.768 176.300 -0.084 0.000 1.126 23 R CA 1.073 57.068 56.100 -0.174 0.000 0.963 23 R CB -0.650 29.473 30.300 -0.296 0.000 0.858 23 R HN 0.486 nan 8.270 nan 0.000 0.435 24 I N 0.651 121.190 120.570 -0.051 0.000 2.142 24 I HA -0.303 3.866 4.170 -0.001 0.000 0.240 24 I C 2.626 178.740 176.117 -0.005 0.000 1.078 24 I CA 1.272 62.568 61.300 -0.007 0.000 1.343 24 I CB -0.286 37.731 38.000 0.027 0.000 1.046 24 I HN 0.087 nan 8.210 nan 0.000 0.405 25 Q N 0.561 120.354 119.800 -0.011 0.000 2.096 25 Q HA -0.215 4.124 4.340 -0.001 0.000 0.204 25 Q C 2.330 178.324 176.000 -0.009 0.000 0.982 25 Q CA 2.250 58.049 55.803 -0.006 0.000 0.850 25 Q CB -0.408 28.324 28.738 -0.009 0.000 0.901 25 Q HN 0.360 nan 8.270 nan 0.000 0.422 26 S N -0.589 115.096 115.700 -0.024 0.000 2.359 26 S HA -0.168 4.302 4.470 -0.001 0.000 0.224 26 S C 1.632 176.225 174.600 -0.012 0.000 1.035 26 S CA 1.324 59.510 58.200 -0.023 0.000 1.018 26 S CB -0.218 62.957 63.200 -0.042 0.000 0.876 26 S HN 0.421 nan 8.310 nan 0.000 0.448 27 E N 1.136 121.329 120.200 -0.011 0.000 2.047 27 E HA -0.069 4.280 4.350 -0.001 0.000 0.191 27 E C 2.226 178.840 176.600 0.022 0.000 0.987 27 E CA 0.895 57.297 56.400 0.003 0.000 0.799 27 E CB -0.617 29.083 29.700 -0.001 0.000 0.752 27 E HN 0.520 nan 8.360 nan 0.000 0.449 28 L N 1.323 122.561 121.223 0.025 0.000 2.042 28 L HA -0.237 4.103 4.340 -0.001 0.000 0.210 28 L C 2.027 178.916 176.870 0.031 0.000 1.076 28 L CA 1.372 56.236 54.840 0.039 0.000 0.749 28 L CB -0.441 41.639 42.059 0.036 0.000 0.893 28 L HN 0.017 nan 8.230 nan 0.000 0.432 29 D N -0.827 119.584 120.400 0.018 0.000 2.144 29 D HA -0.130 4.509 4.640 -0.001 0.000 0.200 29 D C 2.246 178.554 176.300 0.012 0.000 0.978 29 D CA 1.076 55.083 54.000 0.012 0.000 0.833 29 D CB -0.413 40.389 40.800 0.004 0.000 0.961 29 D HN 0.347 nan 8.370 nan 0.000 0.470 30 C N 0.542 119.849 119.300 0.012 0.000 2.422 30 C HA -0.066 4.393 4.460 -0.001 0.000 0.279 30 C C 2.187 177.189 174.990 0.019 0.000 1.305 30 C CA 0.576 59.601 59.018 0.012 0.000 1.757 30 C CB -0.751 26.995 27.740 0.010 0.000 1.962 30 C HN 0.392 nan 8.230 nan 0.000 0.499 31 Q N -0.554 119.265 119.800 0.031 0.000 2.319 31 Q HA 0.175 4.514 4.340 -0.001 0.000 0.202 31 Q C 0.247 176.260 176.000 0.022 0.000 0.896 31 Q CA -0.163 55.662 55.803 0.037 0.000 0.942 31 Q CB 0.100 28.886 28.738 0.080 0.000 1.083 31 Q HN 0.535 nan 8.270 nan 0.000 0.510 32 R N 0.587 121.098 120.500 0.018 0.000 3.322 32 R HA -0.195 4.145 4.340 -0.001 0.000 0.253 32 R C 0.660 176.968 176.300 0.012 0.000 0.987 32 R CA -0.000 56.107 56.100 0.012 0.000 0.666 32 R CB -1.431 28.871 30.300 0.004 0.000 1.072 32 R HN 0.315 nan 8.270 nan 0.000 0.447 33 L N 0.006 121.245 121.223 0.027 0.000 2.217 33 L HA -0.087 4.253 4.340 -0.001 0.000 0.211 33 L C 0.922 177.808 176.870 0.027 0.000 1.107 33 L CA 1.904 56.764 54.840 0.032 0.000 0.783 33 L CB -0.526 41.573 42.059 0.068 0.000 0.919 33 L HN 0.475 nan 8.230 nan 0.000 0.442 34 D N -0.174 120.240 120.400 0.024 0.000 2.835 34 D HA -0.199 4.440 4.640 -0.001 0.000 0.230 34 D C -0.528 175.788 176.300 0.026 0.000 1.130 34 D CA 0.532 54.544 54.000 0.020 0.000 0.738 34 D CB -1.163 39.645 40.800 0.014 0.000 1.090 34 D HN 0.177 nan 8.370 nan 0.000 0.433 35 L N -0.556 120.687 121.223 0.033 0.000 2.350 35 L HA 0.674 5.013 4.340 -0.001 0.000 0.260 35 L C 0.708 177.599 176.870 0.035 0.000 1.015 35 L CA -0.711 54.152 54.840 0.039 0.000 0.821 35 L CB 2.198 44.290 42.059 0.055 0.000 1.370 35 L HN 0.083 nan 8.230 nan 0.000 0.416 36 T N -2.932 111.642 114.554 0.034 0.000 2.925 36 T HA 0.386 4.736 4.350 -0.001 0.000 0.285 36 T C -2.303 172.422 174.700 0.041 0.000 1.021 36 T CA -2.097 60.021 62.100 0.029 0.000 1.042 36 T CB 1.751 70.631 68.868 0.020 0.000 1.037 36 T HN 0.285 nan 8.240 nan 0.000 0.481 37 P HA 0.034 nan 4.420 nan 0.000 0.226 37 P C -1.699 175.639 177.300 0.064 0.000 1.146 37 P CA 0.474 63.603 63.100 0.048 0.000 0.773 37 P CB -1.076 30.642 31.700 0.028 0.000 0.772 38 P HA -0.100 nan 4.420 nan 0.000 0.219 38 P C 1.347 178.698 177.300 0.085 0.000 1.150 38 P CA 1.229 64.376 63.100 0.079 0.000 0.814 38 P CB -0.207 31.518 31.700 0.041 0.000 0.787 39 D N -0.647 119.790 120.400 0.062 0.000 2.123 39 D HA -0.111 4.528 4.640 -0.001 0.000 0.196 39 D C 1.880 178.225 176.300 0.074 0.000 0.992 39 D CA 1.230 55.262 54.000 0.054 0.000 0.833 39 D CB -0.370 40.459 40.800 0.049 0.000 0.954 39 D HN -0.013 nan 8.370 nan 0.000 0.455 40 V N 0.436 120.416 119.914 0.109 0.000 2.591 40 V HA -0.160 3.960 4.120 -0.001 0.000 0.249 40 V C 2.322 178.521 176.094 0.174 0.000 1.053 40 V CA 1.209 63.604 62.300 0.159 0.000 1.068 40 V CB -0.555 31.360 31.823 0.152 0.000 0.689 40 V HN 0.357 nan 8.190 nan 0.000 0.462 41 H N 0.231 119.326 119.070 0.042 0.000 2.299 41 H HA -0.117 4.440 4.556 0.001 0.000 0.302 41 H C 2.315 177.636 175.328 -0.012 0.000 1.078 41 H CA 1.999 58.057 56.048 0.017 0.000 1.323 41 H CB 0.288 30.050 29.762 0.001 0.000 1.381 41 H HN 0.258 nan 8.280 nan 0.000 0.498 42 V N 1.580 121.431 119.914 -0.104 0.000 2.332 42 V HA -0.279 3.841 4.120 -0.001 0.000 0.248 42 V C 2.922 178.911 176.094 -0.176 0.000 1.055 42 V CA 1.561 63.749 62.300 -0.186 0.000 1.038 42 V CB -0.610 31.164 31.823 -0.083 0.000 0.651 42 V HN 0.363 nan 8.190 nan 0.000 0.450 43 L N -0.199 120.951 121.223 -0.121 0.000 2.046 43 L HA -0.221 4.118 4.340 -0.001 0.000 0.208 43 L C 2.609 179.237 176.870 -0.404 0.000 1.077 43 L CA 1.900 56.622 54.840 -0.196 0.000 0.747 43 L CB -0.617 41.382 42.059 -0.100 0.000 0.896 43 L HN 0.296 nan 8.230 nan 0.000 0.432 44 K N 0.848 121.032 120.400 -0.361 0.000 2.026 44 K HA -0.156 4.164 4.320 -0.001 0.000 0.208 44 K C 1.983 178.453 176.600 -0.217 0.000 1.048 44 K CA 1.559 57.661 56.287 -0.309 0.000 0.929 44 K CB -0.445 32.088 32.500 0.055 0.000 0.713 44 K HN 0.152 nan 8.250 nan 0.000 0.439 45 L N 0.222 121.301 121.223 -0.241 0.000 2.042 45 L HA -0.196 4.144 4.340 -0.001 0.000 0.210 45 L C 2.465 179.225 176.870 -0.183 0.000 1.076 45 L CA 1.486 56.193 54.840 -0.221 0.000 0.749 45 L CB -0.496 41.377 42.059 -0.310 0.000 0.893 45 L HN 0.203 nan 8.230 nan 0.000 0.432 46 I N -0.138 120.313 120.570 -0.198 0.000 2.252 46 I HA -0.291 3.879 4.170 -0.001 0.000 0.245 46 I C 2.221 178.240 176.117 -0.163 0.000 1.102 46 I CA 1.408 62.601 61.300 -0.179 0.000 1.385 46 I CB -0.271 37.634 38.000 -0.158 0.000 1.064 46 I HN 0.262 nan 8.210 nan 0.000 0.414 47 D N 0.977 121.273 120.400 -0.173 0.000 2.144 47 D HA -0.198 4.441 4.640 -0.001 0.000 0.199 47 D C 1.838 178.098 176.300 -0.067 0.000 0.984 47 D CA 1.271 55.203 54.000 -0.114 0.000 0.834 47 D CB 0.048 40.746 40.800 -0.170 0.000 0.955 47 D HN 0.298 nan 8.370 nan 0.000 0.465 48 E N -0.285 119.867 120.200 -0.080 0.000 2.494 48 E HA -0.011 4.338 4.350 -0.001 0.000 0.193 48 E C -0.052 176.514 176.600 -0.058 0.000 1.074 48 E CA 0.031 56.403 56.400 -0.047 0.000 0.867 48 E CB 0.250 29.929 29.700 -0.036 0.000 0.924 48 E HN 0.176 nan 8.360 nan 0.000 0.502 49 Q N -0.073 119.671 119.800 -0.092 0.000 2.470 49 Q HA -0.203 4.136 4.340 -0.001 0.000 0.294 49 Q C -0.655 175.286 176.000 -0.099 0.000 1.356 49 Q CA 0.793 56.527 55.803 -0.114 0.000 0.805 49 Q CB -1.686 27.003 28.738 -0.081 0.000 1.157 49 Q HN 0.368 nan 8.270 nan 0.000 0.431 50 R N -0.681 119.757 120.500 -0.104 0.000 2.724 50 R HA 0.331 4.671 4.340 -0.001 0.000 0.284 50 R C 1.415 177.660 176.300 -0.091 0.000 1.481 50 R CA 0.323 56.373 56.100 -0.083 0.000 1.652 50 R CB 0.516 30.776 30.300 -0.067 0.000 1.175 50 R HN 0.287 nan 8.270 nan 0.000 0.613 51 G N 1.017 109.762 108.800 -0.091 0.000 2.464 51 G HA2 -0.169 3.791 3.960 -0.001 0.000 0.217 51 G HA3 -0.169 3.791 3.960 -0.001 0.000 0.217 51 G C 1.147 176.016 174.900 -0.052 0.000 1.138 51 G CA 0.145 45.198 45.100 -0.078 0.000 0.793 51 G HN 0.262 nan 8.290 nan 0.000 0.539 52 L N 1.419 122.616 121.223 -0.044 0.000 1.971 52 L HA -0.133 4.207 4.340 -0.001 0.000 0.215 52 L C 2.524 179.379 176.870 -0.025 0.000 1.072 52 L CA 1.627 56.450 54.840 -0.029 0.000 0.758 52 L CB -0.547 41.498 42.059 -0.023 0.000 0.889 52 L HN 0.121 nan 8.230 nan 0.000 0.433 53 N N -0.902 117.780 118.700 -0.029 0.000 2.223 53 N HA -0.143 4.597 4.740 -0.001 0.000 0.185 53 N C 1.921 177.414 175.510 -0.028 0.000 1.016 53 N CA 1.035 54.072 53.050 -0.021 0.000 0.863 53 N CB -0.265 38.209 38.487 -0.021 0.000 0.983 53 N HN 0.311 nan 8.380 nan 0.000 0.429 54 L N 0.939 122.132 121.223 -0.051 0.000 2.005 54 L HA -0.136 4.204 4.340 -0.001 0.000 0.207 54 L C 2.165 179.017 176.870 -0.029 0.000 1.072 54 L CA 0.982 55.789 54.840 -0.055 0.000 0.744 54 L CB -0.305 41.709 42.059 -0.074 0.000 0.895 54 L HN 0.101 nan 8.230 nan 0.000 0.433 55 Q N -0.370 119.415 119.800 -0.025 0.000 2.291 55 Q HA -0.173 4.167 4.340 -0.001 0.000 0.205 55 Q C 1.581 177.577 176.000 -0.007 0.000 0.970 55 Q CA 0.986 56.781 55.803 -0.014 0.000 0.876 55 Q CB -0.393 28.337 28.738 -0.012 0.000 0.935 55 Q HN 0.519 nan 8.270 nan 0.000 0.455 56 D N 0.786 121.183 120.400 -0.006 0.000 2.117 56 D HA -0.082 4.557 4.640 -0.001 0.000 0.197 56 D C 2.115 178.419 176.300 0.007 0.000 0.987 56 D CA 0.730 54.731 54.000 0.002 0.000 0.829 56 D CB -0.041 40.762 40.800 0.004 0.000 0.961 56 D HN 0.246 nan 8.370 nan 0.000 0.460 57 L N 0.265 121.494 121.223 0.010 0.000 2.083 57 L HA -0.050 4.290 4.340 -0.001 0.000 0.209 57 L C 2.524 179.400 176.870 0.011 0.000 1.083 57 L CA 1.333 56.183 54.840 0.018 0.000 0.752 57 L CB -0.638 41.439 42.059 0.030 0.000 0.899 57 L HN 0.054 nan 8.230 nan 0.000 0.433 58 G N -0.549 108.254 108.800 0.005 0.000 2.464 58 G HA2 -0.183 3.776 3.960 -0.001 0.000 0.217 58 G HA3 -0.183 3.776 3.960 -0.001 0.000 0.217 58 G C 1.779 176.681 174.900 0.003 0.000 1.138 58 G CA 0.061 45.163 45.100 0.003 0.000 0.793 58 G HN 0.217 nan 8.290 nan 0.000 0.539 59 R N -0.012 120.490 120.500 0.003 0.000 2.236 59 R HA 0.083 4.423 4.340 -0.001 0.000 0.208 59 R C 2.330 178.633 176.300 0.004 0.000 1.036 59 R CA 0.516 56.618 56.100 0.003 0.000 1.001 59 R CB -0.057 30.245 30.300 0.002 0.000 0.896 59 R HN 0.365 nan 8.270 nan 0.000 0.464 60 Q N -0.515 119.288 119.800 0.006 0.000 2.435 60 Q HA 0.006 4.346 4.340 -0.001 0.000 0.207 60 Q C 0.003 176.006 176.000 0.006 0.000 0.956 60 Q CA 0.357 56.164 55.803 0.006 0.000 0.917 60 Q CB 0.269 29.012 28.738 0.009 0.000 0.997 60 Q HN 0.207 nan 8.270 nan 0.000 0.497 61 M N -0.965 118.638 119.600 0.005 0.000 2.288 61 M HA 0.054 4.533 4.480 -0.001 0.000 0.334 61 M C 0.745 177.047 176.300 0.004 0.000 1.150 61 M CA -0.109 55.193 55.300 0.004 0.000 1.118 61 M CB 0.883 33.486 32.600 0.004 0.000 1.501 61 M HN 0.109 nan 8.290 nan 0.000 0.462 62 C N 0.673 119.975 119.300 0.003 0.000 2.469 62 C HA 0.143 4.603 4.460 -0.001 0.000 0.309 62 C C 2.465 177.456 174.990 0.002 0.000 1.385 62 C CA 0.208 59.228 59.018 0.003 0.000 1.890 62 C CB -0.012 27.730 27.740 0.003 0.000 2.245 62 C HN 0.888 nan 8.230 nan 0.000 0.530 63 R N 0.555 121.057 120.500 0.002 0.000 2.064 63 R HA 0.069 4.408 4.340 -0.001 0.000 0.210 63 R C 0.355 176.656 176.300 0.001 0.000 1.221 63 R CA 0.564 56.665 56.100 0.002 0.000 1.055 63 R CB -0.385 29.916 30.300 0.002 0.000 0.946 63 R HN 0.197 nan 8.270 nan 0.000 0.459 64 D N 1.878 122.279 120.400 0.001 0.000 2.608 64 D HA 0.049 4.688 4.640 -0.001 0.000 0.224 64 D C 0.163 176.463 176.300 0.001 0.000 1.123 64 D CA 0.202 54.202 54.000 0.001 0.000 1.030 64 D CB 0.301 41.101 40.800 0.001 0.000 1.093 64 D HN 0.034 nan 8.370 nan 0.000 0.497 65 K N 0.800 121.201 120.400 0.001 0.000 2.439 65 K HA 0.040 4.359 4.320 -0.001 0.000 0.197 65 K C 1.341 177.941 176.600 -0.000 0.000 1.041 65 K CA 0.570 56.858 56.287 0.001 0.000 0.970 65 K CB 0.406 32.907 32.500 0.001 0.000 0.773 65 K HN 0.250 nan 8.250 nan 0.000 0.479 66 A N 0.846 123.665 122.820 -0.002 0.000 2.345 66 A HA 0.076 4.395 4.320 -0.001 0.000 0.225 66 A C 1.653 179.234 177.584 -0.005 0.000 1.243 66 A CA -0.146 51.888 52.037 -0.004 0.000 0.875 66 A CB -0.204 18.793 19.000 -0.005 0.000 0.929 66 A HN 0.198 nan 8.150 nan 0.000 0.502 67 L N -0.025 121.197 121.223 -0.002 0.000 2.010 67 L HA -0.247 4.092 4.340 -0.001 0.000 0.219 67 L C 2.022 178.890 176.870 -0.002 0.000 1.077 67 L CA 2.227 57.066 54.840 -0.001 0.000 0.773 67 L CB -0.243 41.818 42.059 0.003 0.000 0.892 67 L HN 0.397 nan 8.230 nan 0.000 0.436 68 I N -1.063 119.505 120.570 -0.003 0.000 2.233 68 I HA -0.217 3.953 4.170 -0.001 0.000 0.243 68 I C 2.431 178.539 176.117 -0.016 0.000 1.093 68 I CA 1.649 62.944 61.300 -0.008 0.000 1.380 68 I CB -1.782 36.212 38.000 -0.010 0.000 1.067 68 I HN 0.312 nan 8.210 nan 0.000 0.413 69 T N 1.153 115.698 114.554 -0.016 0.000 2.624 69 T HA -0.250 4.100 4.350 -0.001 0.000 0.268 69 T C 2.090 176.776 174.700 -0.023 0.000 1.041 69 T CA 1.593 63.680 62.100 -0.021 0.000 1.159 69 T CB -0.286 68.572 68.868 -0.017 0.000 0.863 69 T HN 0.290 nan 8.240 nan 0.000 0.434 70 R N 0.534 121.024 120.500 -0.017 0.000 2.091 70 R HA -0.088 4.252 4.340 -0.001 0.000 0.238 70 R C 2.575 178.866 176.300 -0.016 0.000 1.136 70 R CA 1.466 57.556 56.100 -0.016 0.000 0.959 70 R CB -0.236 30.057 30.300 -0.011 0.000 0.856 70 R HN 0.198 nan 8.270 nan 0.000 0.437 71 K N 1.337 121.729 120.400 -0.013 0.000 2.057 71 K HA -0.080 4.239 4.320 -0.001 0.000 0.207 71 K C 1.790 178.378 176.600 -0.019 0.000 1.049 71 K CA 1.371 57.651 56.287 -0.011 0.000 0.931 71 K CB -0.270 32.227 32.500 -0.006 0.000 0.714 71 K HN 0.123 nan 8.250 nan 0.000 0.440 72 I N 0.184 120.738 120.570 -0.027 0.000 2.315 72 I HA -0.244 3.925 4.170 -0.001 0.000 0.248 72 I C 2.326 178.422 176.117 -0.036 0.000 1.117 72 I CA 1.154 62.433 61.300 -0.035 0.000 1.404 72 I CB -0.210 37.764 38.000 -0.043 0.000 1.071 72 I HN 0.160 nan 8.210 nan 0.000 0.419 73 R N 0.424 120.901 120.500 -0.038 0.000 2.096 73 R HA -0.197 4.143 4.340 -0.001 0.000 0.235 73 R C 2.248 178.530 176.300 -0.030 0.000 1.127 73 R CA 1.368 57.443 56.100 -0.042 0.000 0.968 73 R CB -0.254 30.021 30.300 -0.043 0.000 0.861 73 R HN 0.427 nan 8.270 nan 0.000 0.440 74 E N 1.002 121.189 120.200 -0.022 0.000 2.072 74 E HA -0.174 4.175 4.350 -0.001 0.000 0.191 74 E C 1.914 178.507 176.600 -0.011 0.000 0.985 74 E CA 0.931 57.323 56.400 -0.014 0.000 0.801 74 E CB 0.050 29.744 29.700 -0.009 0.000 0.750 74 E HN 0.283 nan 8.360 nan 0.000 0.452 75 L N 0.660 121.877 121.223 -0.011 0.000 2.093 75 L HA -0.138 4.202 4.340 -0.001 0.000 0.208 75 L C 2.704 179.571 176.870 -0.006 0.000 1.085 75 L CA 1.341 56.177 54.840 -0.006 0.000 0.755 75 L CB -0.384 41.669 42.059 -0.009 0.000 0.904 75 L HN 0.250 nan 8.230 nan 0.000 0.435 76 E N 0.400 120.592 120.200 -0.014 0.000 2.106 76 E HA -0.162 4.188 4.350 -0.001 0.000 0.192 76 E C 2.205 178.798 176.600 -0.012 0.000 0.984 76 E CA 1.050 57.442 56.400 -0.013 0.000 0.806 76 E CB -0.110 29.573 29.700 -0.028 0.000 0.750 76 E HN 0.420 nan 8.360 nan 0.000 0.458 77 G N 0.674 109.465 108.800 -0.016 0.000 2.432 77 G HA2 -0.238 3.722 3.960 -0.001 0.000 0.219 77 G HA3 -0.238 3.722 3.960 -0.001 0.000 0.219 77 G C 1.495 176.392 174.900 -0.006 0.000 1.135 77 G CA 0.343 45.435 45.100 -0.013 0.000 0.767 77 G HN 0.159 nan 8.290 nan 0.000 0.550 78 R N -0.104 120.395 120.500 -0.003 0.000 2.319 78 R HA 0.084 4.424 4.340 -0.001 0.000 0.204 78 R C 0.941 177.245 176.300 0.005 0.000 0.954 78 R CA 0.314 56.415 56.100 0.002 0.000 1.066 78 R CB -0.162 30.141 30.300 0.005 0.000 0.991 78 R HN 0.296 nan 8.270 nan 0.000 0.486 79 N N 0.207 118.910 118.700 0.005 0.000 2.725 79 N HA -0.192 4.547 4.740 -0.001 0.000 0.249 79 N C 0.044 175.564 175.510 0.016 0.000 1.103 79 N CA 0.569 53.624 53.050 0.009 0.000 0.707 79 N CB -1.032 37.459 38.487 0.008 0.000 1.043 79 N HN 0.318 nan 8.380 nan 0.000 0.553 80 L N -2.088 119.146 121.223 0.017 0.000 2.463 80 L HA 0.262 4.602 4.340 -0.001 0.000 0.219 80 L C 0.373 177.259 176.870 0.026 0.000 1.088 80 L CA 0.319 55.173 54.840 0.025 0.000 0.849 80 L CB 0.319 42.393 42.059 0.025 0.000 1.012 80 L HN 0.005 nan 8.230 nan 0.000 0.468 81 V N 0.676 120.603 119.914 0.022 0.000 2.735 81 V HA 0.425 4.545 4.120 -0.001 0.000 0.310 81 V C -0.453 175.669 176.094 0.046 0.000 1.061 81 V CA -0.730 61.589 62.300 0.030 0.000 0.913 81 V CB 2.239 34.064 31.823 0.002 0.000 1.005 81 V HN 0.288 nan 8.190 nan 0.000 0.428 82 R N 3.431 123.988 120.500 0.094 0.000 2.892 82 R HA 0.821 5.160 4.340 -0.001 0.000 0.265 82 R C -0.845 175.563 176.300 0.180 0.000 1.025 82 R CA -1.040 55.126 56.100 0.109 0.000 0.982 82 R CB 2.427 32.787 30.300 0.100 0.000 1.185 82 R HN 0.600 nan 8.270 nan 0.000 0.484 83 R N 1.130 121.726 120.500 0.159 0.000 2.534 83 R HA 0.273 4.612 4.340 -0.001 0.000 0.301 83 R C -1.148 175.330 176.300 0.296 0.000 0.961 83 R CA -0.487 55.734 56.100 0.201 0.000 0.871 83 R CB 1.974 32.298 30.300 0.041 0.000 1.170 83 R HN 0.777 nan 8.270 nan 0.000 0.446 84 E N 2.569 123.015 120.200 0.410 0.000 2.238 84 E HA 0.190 4.540 4.350 -0.001 0.000 0.267 84 E C 0.196 176.979 176.600 0.304 0.000 0.887 84 E CA -0.617 55.989 56.400 0.344 0.000 0.769 84 E CB 2.663 32.568 29.700 0.342 0.000 1.187 84 E HN 0.496 nan 8.360 nan 0.000 0.416 85 R N 2.055 122.635 120.500 0.134 0.000 2.080 85 R HA -0.158 4.182 4.340 -0.001 0.000 0.236 85 R C 0.040 176.182 176.300 -0.263 0.000 1.137 85 R CA 1.582 57.521 56.100 -0.269 0.000 0.943 85 R CB 0.106 30.279 30.300 -0.211 0.000 0.846 85 R HN 0.664 nan 8.270 nan 0.000 0.431 86 N N -1.994 116.658 118.700 -0.080 0.000 4.222 86 N HA -0.059 4.680 4.740 -0.001 0.000 0.306 86 N C -2.392 173.081 175.510 -0.062 0.000 2.219 86 N CA 0.145 53.161 53.050 -0.056 0.000 2.750 86 N CB -0.319 38.111 38.487 -0.095 0.000 0.355 86 N HN 0.022 nan 8.380 nan 0.000 0.541 87 P HA -0.050 nan 4.420 nan 0.000 0.221 87 P C 0.679 177.958 177.300 -0.034 0.000 1.145 87 P CA 1.223 64.307 63.100 -0.026 0.000 0.795 87 P CB 0.392 32.086 31.700 -0.010 0.000 0.775 88 S N -1.030 114.647 115.700 -0.038 0.000 2.877 88 S HA 0.021 4.491 4.470 -0.001 0.000 0.230 88 S C 0.716 175.286 174.600 -0.049 0.000 0.999 88 S CA 0.092 58.271 58.200 -0.036 0.000 0.866 88 S CB -0.576 62.609 63.200 -0.025 0.000 0.819 88 S HN 0.098 nan 8.310 nan 0.000 0.607 89 D N 2.232 122.596 120.400 -0.060 0.000 2.558 89 D HA 0.203 4.842 4.640 -0.001 0.000 0.221 89 D C 0.657 176.883 176.300 -0.123 0.000 1.143 89 D CA -0.062 53.894 54.000 -0.073 0.000 1.010 89 D CB 0.115 40.880 40.800 -0.059 0.000 1.068 89 D HN 0.226 nan 8.370 nan 0.000 0.511 90 Q N 1.301 121.026 119.800 -0.125 0.000 2.508 90 Q HA -0.059 4.280 4.340 -0.001 0.000 0.214 90 Q C 1.550 177.407 176.000 -0.237 0.000 0.979 90 Q CA 0.496 56.188 55.803 -0.185 0.000 0.911 90 Q CB 0.441 29.107 28.738 -0.120 0.000 0.969 90 Q HN 0.360 nan 8.270 nan 0.000 0.504 91 R N -0.074 120.331 120.500 -0.158 0.000 2.093 91 R HA 0.081 4.421 4.340 -0.001 0.000 0.224 91 R C 0.700 176.921 176.300 -0.131 0.000 1.101 91 R CA 0.412 56.448 56.100 -0.106 0.000 0.979 91 R CB 0.212 30.487 30.300 -0.043 0.000 0.877 91 R HN 0.008 nan 8.270 nan 0.000 0.441 92 S N -0.260 115.335 115.700 -0.176 0.000 2.654 92 S HA 0.477 4.946 4.470 -0.001 0.000 0.283 92 S C -0.738 173.683 174.600 -0.299 0.000 1.180 92 S CA -0.514 57.624 58.200 -0.102 0.000 1.021 92 S CB 0.904 64.079 63.200 -0.042 0.000 1.018 92 S HN -0.026 nan 8.310 nan 0.000 0.532 93 F N 1.318 121.265 119.950 -0.006 0.000 2.507 93 F HA 0.382 4.909 4.527 -0.001 0.000 0.325 93 F C 0.572 176.357 175.800 -0.025 0.000 1.116 93 F CA -0.758 57.244 58.000 0.003 0.000 0.930 93 F CB 1.472 40.477 39.000 0.008 0.000 1.146 93 F HN 0.384 nan 8.300 nan 0.000 0.447 94 Q N 3.740 123.621 119.800 0.136 0.000 2.259 94 Q HA 0.556 4.895 4.340 -0.001 0.000 0.249 94 Q C -0.997 174.948 176.000 -0.092 0.000 0.914 94 Q CA -0.572 55.208 55.803 -0.040 0.000 0.904 94 Q CB 1.960 30.681 28.738 -0.027 0.000 1.213 94 Q HN 0.561 nan 8.270 nan 0.000 0.428 95 L N 2.658 123.657 121.223 -0.373 0.000 2.329 95 L HA 0.602 4.942 4.340 -0.001 0.000 0.279 95 L C -0.888 175.603 176.870 -0.631 0.000 1.014 95 L CA -0.590 54.078 54.840 -0.287 0.000 0.814 95 L CB 0.687 42.645 42.059 -0.169 0.000 1.257 95 L HN 0.511 nan 8.230 nan 0.000 0.424 96 F N 1.575 121.523 119.950 -0.003 0.000 2.599 96 F HA 0.465 4.991 4.527 -0.000 0.000 0.311 96 F C -0.314 175.474 175.800 -0.019 0.000 1.076 96 F CA -0.950 57.043 58.000 -0.012 0.000 0.937 96 F CB 1.400 40.400 39.000 -0.000 0.000 1.282 96 F HN 0.080 nan 8.300 nan 0.000 0.460 97 L N 1.652 122.963 121.223 0.147 0.000 2.426 97 L HA 0.315 4.654 4.340 -0.001 0.000 0.271 97 L C 0.863 177.794 176.870 0.101 0.000 1.169 97 L CA 0.009 54.899 54.840 0.083 0.000 0.836 97 L CB 0.509 42.592 42.059 0.040 0.000 1.112 97 L HN 0.849 nan 8.230 nan 0.000 0.465 98 T N -1.605 112.990 114.554 0.069 0.000 2.770 98 T HA 0.163 4.513 4.350 -0.001 0.000 0.281 98 T C 0.850 175.577 174.700 0.045 0.000 0.981 98 T CA -0.655 61.475 62.100 0.050 0.000 0.955 98 T CB 0.579 69.469 68.868 0.036 0.000 1.060 98 T HN 0.539 nan 8.240 nan 0.000 0.531 99 D N 0.257 120.676 120.400 0.032 0.000 2.144 99 D HA -0.085 4.554 4.640 -0.001 0.000 0.199 99 D C 1.971 178.293 176.300 0.036 0.000 0.984 99 D CA 1.272 55.291 54.000 0.032 0.000 0.834 99 D CB -0.069 40.743 40.800 0.019 0.000 0.955 99 D HN 0.732 nan 8.370 nan 0.000 0.465 100 E N 0.477 120.695 120.200 0.030 0.000 2.077 100 E HA -0.100 4.250 4.350 -0.001 0.000 0.193 100 E C 2.232 178.860 176.600 0.047 0.000 0.989 100 E CA 0.998 57.416 56.400 0.030 0.000 0.800 100 E CB -0.236 29.477 29.700 0.021 0.000 0.746 100 E HN 0.256 nan 8.360 nan 0.000 0.452 101 G N 1.151 109.983 108.800 0.052 0.000 2.418 101 G HA2 -0.246 3.714 3.960 -0.001 0.000 0.217 101 G HA3 -0.246 3.714 3.960 -0.001 0.000 0.217 101 G C 1.500 176.464 174.900 0.107 0.000 1.158 101 G CA 0.390 45.530 45.100 0.067 0.000 0.771 101 G HN 0.084 nan 8.290 nan 0.000 0.545 102 L N 1.284 122.567 121.223 0.099 0.000 2.017 102 L HA 0.148 4.487 4.340 -0.001 0.000 0.208 102 L C 3.139 180.089 176.870 0.135 0.000 1.073 102 L CA 1.967 56.886 54.840 0.132 0.000 0.745 102 L CB -0.871 41.245 42.059 0.095 0.000 0.894 102 L HN 0.261 nan 8.230 nan 0.000 0.432 103 A N -0.817 122.057 122.820 0.091 0.000 1.898 103 A HA -0.145 4.174 4.320 -0.001 0.000 0.216 103 A C 2.284 179.924 177.584 0.092 0.000 1.181 103 A CA 1.805 53.887 52.037 0.075 0.000 0.620 103 A CB -0.700 18.326 19.000 0.044 0.000 0.819 103 A HN 0.426 nan 8.150 nan 0.000 0.442 104 I N -1.219 119.406 120.570 0.092 0.000 2.202 104 I HA -0.249 3.920 4.170 -0.001 0.000 0.242 104 I C 2.513 178.714 176.117 0.140 0.000 1.091 104 I CA 1.767 63.128 61.300 0.101 0.000 1.368 104 I CB -0.411 37.634 38.000 0.075 0.000 1.058 104 I HN 0.608 nan 8.210 nan 0.000 0.410 105 H N 1.157 120.265 119.070 0.063 0.000 2.290 105 H HA -0.214 4.341 4.556 -0.001 0.000 0.298 105 H C 2.210 177.574 175.328 0.061 0.000 1.087 105 H CA 2.038 58.119 56.048 0.056 0.000 1.291 105 H CB -0.184 29.601 29.762 0.039 0.000 1.369 105 H HN 0.312 nan 8.280 nan 0.000 0.492 106 Q N -1.245 118.455 119.800 -0.167 0.000 2.135 106 Q HA -0.223 4.117 4.340 -0.001 0.000 0.204 106 Q C 2.187 178.124 176.000 -0.105 0.000 0.981 106 Q CA 1.715 57.405 55.803 -0.188 0.000 0.856 106 Q CB -0.211 28.513 28.738 -0.024 0.000 0.902 106 Q HN 0.651 nan 8.270 nan 0.000 0.425 107 H N 0.110 119.133 119.070 -0.079 0.000 2.326 107 H HA -0.052 4.504 4.556 -0.001 0.000 0.301 107 H C 1.915 177.211 175.328 -0.052 0.000 1.081 107 H CA 1.730 57.750 56.048 -0.046 0.000 1.334 107 H CB -0.083 29.670 29.762 -0.015 0.000 1.385 107 H HN 0.272 nan 8.280 nan 0.000 0.504 108 A N 0.791 123.613 122.820 0.003 0.000 1.902 108 A HA -0.184 4.135 4.320 -0.001 0.000 0.217 108 A C 2.252 179.781 177.584 -0.091 0.000 1.181 108 A CA 1.780 53.804 52.037 -0.021 0.000 0.623 108 A CB -0.444 18.582 19.000 0.044 0.000 0.818 108 A HN 0.602 nan 8.150 nan 0.000 0.443 109 E N -0.414 119.682 120.200 -0.173 0.000 2.118 109 E HA -0.170 4.180 4.350 -0.001 0.000 0.195 109 E C 2.284 178.809 176.600 -0.126 0.000 0.992 109 E CA 1.052 57.352 56.400 -0.167 0.000 0.804 109 E CB -0.248 29.279 29.700 -0.287 0.000 0.741 109 E HN 0.624 nan 8.360 nan 0.000 0.458 110 A N 0.973 123.694 122.820 -0.165 0.000 1.968 110 A HA -0.111 4.208 4.320 -0.001 0.000 0.217 110 A C 2.136 179.637 177.584 -0.138 0.000 1.169 110 A CA 0.707 52.652 52.037 -0.153 0.000 0.638 110 A CB -0.412 18.467 19.000 -0.202 0.000 0.812 110 A HN 0.118 nan 8.150 nan 0.000 0.446 111 I N -0.618 119.849 120.570 -0.171 0.000 2.179 111 I HA -0.311 3.859 4.170 -0.001 0.000 0.242 111 I C 2.729 178.846 176.117 -0.000 0.000 1.088 111 I CA 1.540 62.783 61.300 -0.093 0.000 1.357 111 I CB -0.311 37.641 38.000 -0.080 0.000 1.051 111 I HN 0.342 nan 8.210 nan 0.000 0.409 112 M N -0.486 119.128 119.600 0.024 0.000 2.086 112 M HA -0.214 4.265 4.480 -0.001 0.000 0.261 112 M C 2.607 179.029 176.300 0.204 0.000 1.067 112 M CA 1.682 57.060 55.300 0.131 0.000 1.116 112 M CB -0.558 32.097 32.600 0.093 0.000 1.348 112 M HN 0.174 nan 8.290 nan 0.000 0.407 113 S N 0.199 115.939 115.700 0.066 0.000 2.374 113 S HA -0.207 4.262 4.470 -0.001 0.000 0.227 113 S C 1.981 176.652 174.600 0.118 0.000 1.037 113 S CA 1.668 59.906 58.200 0.063 0.000 1.024 113 S CB -0.269 62.930 63.200 -0.001 0.000 0.861 113 S HN 0.403 nan 8.310 nan 0.000 0.456 114 R N 0.094 120.636 120.500 0.071 0.000 2.081 114 R HA -0.040 4.299 4.340 -0.001 0.000 0.235 114 R C 2.087 178.437 176.300 0.084 0.000 1.131 114 R CA 1.644 57.780 56.100 0.060 0.000 0.960 114 R CB -0.415 29.895 30.300 0.016 0.000 0.856 114 R HN 0.369 nan 8.270 nan 0.000 0.436 115 V N 0.497 120.470 119.914 0.099 0.000 2.343 115 V HA -0.237 3.883 4.120 -0.001 0.000 0.247 115 V C 1.862 177.975 176.094 0.033 0.000 1.051 115 V CA 2.149 64.482 62.300 0.055 0.000 1.036 115 V CB -0.651 31.188 31.823 0.027 0.000 0.654 115 V HN 0.446 nan 8.190 nan 0.000 0.451 116 H N -0.030 119.099 119.070 0.099 0.000 2.357 116 H HA -0.117 4.440 4.556 0.001 0.000 0.301 116 H C 2.206 177.649 175.328 0.191 0.000 1.082 116 H CA 1.670 57.833 56.048 0.192 0.000 1.342 116 H CB -0.271 29.650 29.762 0.264 0.000 1.389 116 H HN 0.403 nan 8.280 nan 0.000 0.511 117 D N 0.666 121.210 120.400 0.240 0.000 2.104 117 D HA -0.148 4.492 4.640 -0.001 0.000 0.194 117 D C 1.889 178.241 176.300 0.087 0.000 0.994 117 D CA 1.357 55.450 54.000 0.155 0.000 0.830 117 D CB -0.204 40.656 40.800 0.100 0.000 0.959 117 D HN 0.584 nan 8.370 nan 0.000 0.452 118 E N -0.135 120.091 120.200 0.042 0.000 2.106 118 E HA -0.117 4.232 4.350 -0.001 0.000 0.192 118 E C 2.100 178.651 176.600 -0.082 0.000 0.984 118 E CA 0.200 56.600 56.400 -0.001 0.000 0.806 118 E CB -0.039 29.668 29.700 0.012 0.000 0.750 118 E HN 0.130 nan 8.360 nan 0.000 0.458 119 L N -0.013 121.091 121.223 -0.198 0.000 2.027 119 L HA -0.078 4.262 4.340 -0.001 0.000 0.206 119 L C 1.615 178.154 176.870 -0.552 0.000 1.074 119 L CA 1.713 56.235 54.840 -0.530 0.000 0.745 119 L CB -0.204 41.311 42.059 -0.906 0.000 0.898 119 L HN 0.002 nan 8.230 nan 0.000 0.433 120 F N -1.076 118.861 119.950 -0.022 0.000 2.727 120 F HA 0.292 4.817 4.527 -0.002 0.000 0.302 120 F C 2.193 177.992 175.800 -0.001 0.000 1.097 120 F CA 0.272 58.267 58.000 -0.009 0.000 1.330 120 F CB -0.527 38.488 39.000 0.026 0.000 1.084 120 F HN 0.119 nan 8.300 nan 0.000 0.578 121 A N 1.312 124.199 122.820 0.111 0.000 1.948 121 A HA -0.172 4.147 4.320 -0.001 0.000 0.220 121 A C -0.122 177.495 177.584 0.056 0.000 1.177 121 A CA 1.604 53.685 52.037 0.074 0.000 0.636 121 A CB -1.863 17.161 19.000 0.039 0.000 0.815 121 A HN 0.221 nan 8.150 nan 0.000 0.449 122 P HA 0.005 nan 4.420 nan 0.000 0.225 122 P C -0.159 177.166 177.300 0.042 0.000 1.148 122 P CA 0.516 63.631 63.100 0.025 0.000 0.779 122 P CB -0.092 31.609 31.700 0.002 0.000 0.780 123 L N 0.393 121.661 121.223 0.075 0.000 2.326 123 L HA 0.193 4.533 4.340 -0.001 0.000 0.278 123 L C 1.206 178.105 176.870 0.048 0.000 1.092 123 L CA -0.123 54.759 54.840 0.069 0.000 0.810 123 L CB 0.038 42.160 42.059 0.105 0.000 1.153 123 L HN -0.067 nan 8.230 nan 0.000 0.439 124 T N 0.698 115.270 114.554 0.030 0.000 2.855 124 T HA 0.133 4.483 4.350 -0.001 0.000 0.314 124 T C -1.774 172.937 174.700 0.017 0.000 1.077 124 T CA -1.107 61.005 62.100 0.020 0.000 1.095 124 T CB 0.382 69.257 68.868 0.012 0.000 0.987 124 T HN 0.465 nan 8.240 nan 0.000 0.546 125 P HA -0.085 nan 4.420 nan 0.000 0.216 125 P C 1.686 178.985 177.300 -0.001 0.000 1.150 125 P CA 0.513 63.617 63.100 0.006 0.000 0.843 125 P CB -0.158 31.545 31.700 0.005 0.000 0.787 126 V N -0.074 119.839 119.914 -0.002 0.000 2.358 126 V HA -0.223 3.897 4.120 -0.001 0.000 0.246 126 V C 2.269 178.360 176.094 -0.006 0.000 1.047 126 V CA 1.743 64.038 62.300 -0.007 0.000 1.035 126 V CB -1.190 30.628 31.823 -0.009 0.000 0.658 126 V HN 0.163 nan 8.190 nan 0.000 0.452 127 E N -0.011 120.189 120.200 -0.001 0.000 2.070 127 E HA -0.309 4.040 4.350 -0.001 0.000 0.197 127 E C 2.342 178.935 176.600 -0.012 0.000 1.004 127 E CA 1.712 58.112 56.400 0.001 0.000 0.805 127 E CB -0.203 29.504 29.700 0.012 0.000 0.744 127 E HN 0.678 nan 8.360 nan 0.000 0.451 128 Q N 0.009 119.801 119.800 -0.015 0.000 2.084 128 Q HA -0.153 4.186 4.340 -0.001 0.000 0.202 128 Q C 2.216 178.184 176.000 -0.054 0.000 0.978 128 Q CA 1.388 57.161 55.803 -0.049 0.000 0.844 128 Q CB -0.166 28.554 28.738 -0.030 0.000 0.898 128 Q HN 0.250 nan 8.270 nan 0.000 0.426 129 A N 0.412 123.216 122.820 -0.026 0.000 1.968 129 A HA -0.121 4.198 4.320 -0.001 0.000 0.217 129 A C 2.188 179.777 177.584 0.008 0.000 1.169 129 A CA 1.542 53.570 52.037 -0.016 0.000 0.638 129 A CB -0.596 18.395 19.000 -0.016 0.000 0.812 129 A HN 0.299 nan 8.150 nan 0.000 0.446 130 T N 0.312 114.871 114.554 0.009 0.000 2.708 130 T HA -0.141 4.209 4.350 -0.001 0.000 0.266 130 T C 1.830 176.555 174.700 0.043 0.000 1.037 130 T CA 1.488 63.615 62.100 0.045 0.000 1.146 130 T CB -0.410 68.472 68.868 0.024 0.000 0.865 130 T HN 0.292 nan 8.240 nan 0.000 0.435 131 L N 1.456 122.666 121.223 -0.020 0.000 2.043 131 L HA -0.073 4.267 4.340 -0.001 0.000 0.212 131 L C 2.437 179.263 176.870 -0.074 0.000 1.075 131 L CA 1.488 56.286 54.840 -0.070 0.000 0.752 131 L CB -0.853 41.119 42.059 -0.146 0.000 0.891 131 L HN 0.085 nan 8.230 nan 0.000 0.432 132 V N -0.659 119.220 119.914 -0.057 0.000 2.295 132 V HA -0.339 3.781 4.120 -0.001 0.000 0.246 132 V C 2.555 178.655 176.094 0.010 0.000 1.049 132 V CA 1.987 64.263 62.300 -0.040 0.000 1.024 132 V CB -0.888 30.919 31.823 -0.026 0.000 0.648 132 V HN 0.731 nan 8.190 nan 0.000 0.447 133 H N 0.123 119.166 119.070 -0.045 0.000 2.319 133 H HA -0.147 4.409 4.556 -0.000 0.000 0.299 133 H C 2.008 177.320 175.328 -0.026 0.000 1.092 133 H CA 2.117 58.147 56.048 -0.030 0.000 1.302 133 H CB -0.367 29.378 29.762 -0.028 0.000 1.373 133 H HN 0.331 nan 8.280 nan 0.000 0.497 134 L N -0.268 120.823 121.223 -0.219 0.000 2.046 134 L HA -0.165 4.174 4.340 -0.001 0.000 0.208 134 L C 2.682 179.452 176.870 -0.168 0.000 1.077 134 L CA 1.200 55.886 54.840 -0.257 0.000 0.747 134 L CB -0.503 41.483 42.059 -0.121 0.000 0.896 134 L HN 0.311 nan 8.230 nan 0.000 0.432 135 L N -0.491 120.672 121.223 -0.101 0.000 2.042 135 L HA -0.247 4.093 4.340 -0.001 0.000 0.210 135 L C 2.252 179.090 176.870 -0.053 0.000 1.076 135 L CA 1.166 55.973 54.840 -0.055 0.000 0.749 135 L CB -0.624 41.416 42.059 -0.031 0.000 0.893 135 L HN 0.270 nan 8.230 nan 0.000 0.432 136 D N -0.740 119.620 120.400 -0.068 0.000 2.097 136 D HA -0.162 4.478 4.640 -0.001 0.000 0.197 136 D C 2.410 178.671 176.300 -0.066 0.000 0.984 136 D CA 0.898 54.871 54.000 -0.044 0.000 0.826 136 D CB -0.105 40.687 40.800 -0.012 0.000 0.973 136 D HN 0.212 nan 8.370 nan 0.000 0.460 137 Q N 0.328 120.036 119.800 -0.154 0.000 2.050 137 Q HA -0.108 4.231 4.340 -0.001 0.000 0.202 137 Q C 2.241 178.194 176.000 -0.078 0.000 0.980 137 Q CA 0.796 56.513 55.803 -0.143 0.000 0.840 137 Q CB -0.750 27.818 28.738 -0.284 0.000 0.898 137 Q HN 0.162 nan 8.270 nan 0.000 0.424 138 S N 0.499 116.151 115.700 -0.080 0.000 2.365 138 S HA -0.173 4.296 4.470 -0.001 0.000 0.225 138 S C 1.830 176.425 174.600 -0.008 0.000 1.039 138 S CA 1.270 59.450 58.200 -0.033 0.000 1.033 138 S CB -0.155 63.029 63.200 -0.028 0.000 0.887 138 S HN 0.284 nan 8.310 nan 0.000 0.447 139 L N 1.355 122.574 121.223 -0.006 0.000 2.131 139 L HA 0.347 4.687 4.340 -0.001 0.000 0.206 139 L C 2.422 179.296 176.870 0.008 0.000 1.087 139 L CA 1.760 56.606 54.840 0.009 0.000 0.767 139 L CB -1.188 40.880 42.059 0.015 0.000 0.917 139 L HN 0.306 nan 8.230 nan 0.000 0.441 140 A N -0.485 122.336 122.820 0.001 0.000 2.015 140 A HA -0.034 4.286 4.320 -0.001 0.000 0.219 140 A C 2.365 179.955 177.584 0.009 0.000 1.163 140 A CA 1.374 53.415 52.037 0.006 0.000 0.646 140 A CB -0.922 18.082 19.000 0.006 0.000 0.806 140 A HN 0.502 nan 8.150 nan 0.000 0.448 141 A N -1.030 121.795 122.820 0.008 0.000 2.121 141 A HA 0.032 4.351 4.320 -0.001 0.000 0.218 141 A C 1.408 179.001 177.584 0.015 0.000 1.154 141 A CA 0.613 52.659 52.037 0.014 0.000 0.679 141 A CB -0.215 18.796 19.000 0.018 0.000 0.795 141 A HN 0.532 nan 8.150 nan 0.000 0.458 142 Q N 0.000 119.809 119.800 0.014 0.000 2.315 142 Q HA 0.000 4.340 4.340 -0.001 0.000 0.214 142 Q CA 0.000 55.812 55.803 0.015 0.000 1.022 142 Q CB 0.000 28.749 28.738 0.018 0.000 1.108 142 Q HN 0.000 nan 8.270 nan 0.000 0.481