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 2v9u_1_G DATA FIRST_RESID 1 DATA SEQUENCE GLDNELSLVD GQDRTLTVQQ WDTFLNGVFP LDRNRLTREW FHSGRAKYIV DATA SEQUENCE AGPGADEFEG TLELGYQIGX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XGPGIQEVAT FSVDVSGAEG GVAVSNAHGT DATA SEQUENCE VTGAAGGVLL RPFARLIAST GDSVTTYGEP WNMN 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 1 G C 0.000 174.818 174.900 -0.136 0.000 0.946 1 G CA 0.000 45.173 45.100 0.122 0.000 0.502 2 L N 1.515 122.313 121.223 -0.708 0.000 2.584 2 L HA 0.255 4.594 4.340 -0.002 0.000 0.272 2 L C 0.937 177.558 176.870 -0.415 0.000 1.195 2 L CA 0.514 54.732 54.840 -1.037 0.000 0.920 2 L CB 0.234 41.565 42.059 -1.212 0.000 1.173 2 L HN 0.560 nan 8.230 nan 0.000 0.489 3 D N 2.884 123.133 120.400 -0.251 0.000 2.197 3 D HA 0.026 4.665 4.640 -0.002 0.000 0.212 3 D C -0.095 176.160 176.300 -0.076 0.000 0.963 3 D CA 1.097 55.052 54.000 -0.075 0.000 0.864 3 D CB 0.123 40.956 40.800 0.054 0.000 1.009 3 D HN 0.788 nan 8.370 nan 0.000 0.479 4 N N -0.262 118.382 118.700 -0.092 0.000 3.355 4 N HA 0.271 5.009 4.740 -0.002 0.000 0.238 4 N C -1.620 173.874 175.510 -0.027 0.000 1.466 4 N CA -0.837 52.189 53.050 -0.039 0.000 0.882 4 N CB 1.689 40.196 38.487 0.033 0.000 1.406 4 N HN -0.001 nan 8.380 nan 0.000 0.500 5 E N -0.398 119.807 120.200 0.009 0.000 2.392 5 E HA 0.565 4.913 4.350 -0.002 0.000 0.281 5 E C -1.926 174.701 176.600 0.044 0.000 1.088 5 E CA -1.083 55.338 56.400 0.036 0.000 0.850 5 E CB 1.513 31.226 29.700 0.023 0.000 1.267 5 E HN 0.552 nan 8.360 nan 0.000 0.438 6 L N 0.923 122.180 121.223 0.056 0.000 2.466 6 L HA 0.597 4.936 4.340 -0.002 0.000 0.258 6 L C -1.300 175.602 176.870 0.053 0.000 0.973 6 L CA -0.663 54.209 54.840 0.053 0.000 0.826 6 L CB 2.599 44.695 42.059 0.062 0.000 1.372 6 L HN 0.782 nan 8.230 nan 0.000 0.409 7 S N 2.522 118.250 115.700 0.046 0.000 2.568 7 S HA 0.819 5.288 4.470 -0.002 0.000 0.302 7 S C -1.250 173.375 174.600 0.042 0.000 1.082 7 S CA -0.503 57.723 58.200 0.043 0.000 1.009 7 S CB 2.299 65.520 63.200 0.034 0.000 1.069 7 S HN 0.415 nan 8.310 nan 0.000 0.500 8 L N 1.766 123.015 121.223 0.043 0.000 2.445 8 L HA 0.657 4.995 4.340 -0.002 0.000 0.262 8 L C -1.625 175.271 176.870 0.043 0.000 0.974 8 L CA -0.532 54.334 54.840 0.044 0.000 0.822 8 L CB 1.937 44.026 42.059 0.050 0.000 1.339 8 L HN 0.450 nan 8.230 nan 0.000 0.409 9 V N 4.224 124.162 119.914 0.040 0.000 2.318 9 V HA 0.350 4.468 4.120 -0.002 0.000 0.271 9 V C -0.293 175.829 176.094 0.046 0.000 1.030 9 V CA -0.675 61.649 62.300 0.040 0.000 0.844 9 V CB 0.498 32.340 31.823 0.033 0.000 1.015 9 V HN 0.865 nan 8.190 nan 0.000 0.460 10 D N 4.185 124.621 120.400 0.059 0.000 2.447 10 D HA 0.177 4.815 4.640 -0.002 0.000 0.265 10 D C 1.615 177.947 176.300 0.053 0.000 1.250 10 D CA 0.006 54.044 54.000 0.064 0.000 1.046 10 D CB 0.704 41.561 40.800 0.094 0.000 1.095 10 D HN 0.373 nan 8.370 nan 0.000 0.555 11 G N -1.434 107.396 108.800 0.049 0.000 2.527 11 G HA2 -0.214 3.745 3.960 -0.002 0.000 0.219 11 G HA3 -0.214 3.745 3.960 -0.002 0.000 0.219 11 G C 0.813 175.736 174.900 0.038 0.000 1.117 11 G CA 0.929 46.052 45.100 0.038 0.000 0.759 11 G HN 0.666 nan 8.290 nan 0.000 0.556 12 Q N -0.603 119.227 119.800 0.050 0.000 2.155 12 Q HA 0.288 4.627 4.340 -0.002 0.000 0.273 12 Q C -0.249 175.782 176.000 0.052 0.000 0.857 12 Q CA -0.230 55.602 55.803 0.049 0.000 1.116 12 Q CB 0.354 29.122 28.738 0.050 0.000 1.209 12 Q HN 0.075 nan 8.270 nan 0.000 0.460 13 D N 1.211 121.640 120.400 0.048 0.000 2.983 13 D HA -0.176 4.463 4.640 -0.002 0.000 0.225 13 D C -0.739 175.591 176.300 0.050 0.000 1.174 13 D CA 0.940 54.966 54.000 0.044 0.000 0.831 13 D CB -0.623 40.197 40.800 0.034 0.000 1.104 13 D HN 0.530 nan 8.370 nan 0.000 0.421 14 R N 0.096 120.637 120.500 0.068 0.000 2.340 14 R HA 0.365 4.704 4.340 -0.002 0.000 0.300 14 R C 0.251 176.584 176.300 0.055 0.000 1.069 14 R CA -0.041 56.102 56.100 0.073 0.000 0.984 14 R CB 0.624 30.997 30.300 0.123 0.000 1.003 14 R HN -0.115 nan 8.270 nan 0.000 0.459 15 T N 4.954 119.528 114.554 0.033 0.000 2.782 15 T HA 0.209 4.557 4.350 -0.002 0.000 0.298 15 T C 0.329 175.036 174.700 0.012 0.000 0.944 15 T CA -0.387 61.728 62.100 0.025 0.000 1.001 15 T CB 0.084 68.963 68.868 0.018 0.000 0.932 15 T HN 0.236 nan 8.240 nan 0.000 0.524 16 L N 4.265 125.502 121.223 0.025 0.000 2.281 16 L HA 0.359 4.697 4.340 -0.002 0.000 0.285 16 L C 0.595 177.486 176.870 0.035 0.000 1.074 16 L CA -0.475 54.375 54.840 0.016 0.000 0.817 16 L CB 0.518 42.606 42.059 0.047 0.000 1.168 16 L HN 0.568 nan 8.230 nan 0.000 0.434 17 T N 2.353 116.931 114.554 0.039 0.000 2.855 17 T HA 0.556 4.905 4.350 -0.002 0.000 0.281 17 T C -0.545 174.220 174.700 0.108 0.000 1.007 17 T CA -0.547 61.591 62.100 0.063 0.000 1.009 17 T CB 2.711 71.610 68.868 0.051 0.000 0.983 17 T HN 0.291 nan 8.240 nan 0.000 0.455 18 V N 2.075 122.056 119.914 0.113 0.000 2.709 18 V HA 0.606 4.725 4.120 -0.002 0.000 0.308 18 V C -1.538 174.649 176.094 0.156 0.000 1.062 18 V CA -0.503 61.885 62.300 0.147 0.000 0.901 18 V CB 2.144 34.035 31.823 0.113 0.000 1.003 18 V HN 0.949 nan 8.190 nan 0.000 0.425 19 Q N 3.289 123.222 119.800 0.221 0.000 2.433 19 Q HA 0.618 4.957 4.340 -0.002 0.000 0.279 19 Q C -1.530 174.675 176.000 0.341 0.000 1.105 19 Q CA -0.608 55.371 55.803 0.293 0.000 0.815 19 Q CB 2.693 31.752 28.738 0.535 0.000 1.403 19 Q HN 0.761 nan 8.270 nan 0.000 0.435 20 Q N 1.539 121.526 119.800 0.312 0.000 2.269 20 Q HA 0.402 4.740 4.340 -0.002 0.000 0.263 20 Q C -2.044 174.124 176.000 0.281 0.000 0.983 20 Q CA -0.424 55.559 55.803 0.300 0.000 0.777 20 Q CB 1.112 29.940 28.738 0.151 0.000 1.273 20 Q HN 0.502 nan 8.270 nan 0.000 0.440 21 W N 2.412 123.756 121.300 0.073 0.000 2.761 21 W HA 0.428 5.086 4.660 -0.003 0.000 0.340 21 W C -0.242 176.326 176.519 0.081 0.000 1.072 21 W CA -0.425 56.963 57.345 0.072 0.000 1.215 21 W CB 1.209 30.703 29.460 0.057 0.000 1.420 21 W HN 0.707 nan 8.180 nan 0.000 0.519 22 D N 0.278 120.859 120.400 0.301 0.000 2.907 22 D HA -0.145 4.493 4.640 -0.002 0.000 0.226 22 D C -0.107 176.319 176.300 0.210 0.000 1.141 22 D CA 1.071 55.208 54.000 0.228 0.000 0.779 22 D CB -1.545 39.384 40.800 0.216 0.000 1.095 22 D HN 0.272 nan 8.370 nan 0.000 0.430 23 T N 0.541 115.232 114.554 0.229 0.000 2.930 23 T HA 0.341 4.689 4.350 -0.002 0.000 0.306 23 T C -0.036 174.815 174.700 0.252 0.000 1.045 23 T CA 0.129 62.352 62.100 0.204 0.000 1.134 23 T CB 0.743 69.726 68.868 0.192 0.000 0.961 23 T HN 0.116 nan 8.240 nan 0.000 0.545 24 F N 3.838 123.717 119.950 -0.117 0.000 2.588 24 F HA 0.423 4.947 4.527 -0.005 0.000 0.318 24 F C -1.872 173.679 175.800 -0.415 0.000 1.155 24 F CA -1.925 55.936 58.000 -0.231 0.000 0.967 24 F CB 1.220 40.232 39.000 0.019 0.000 1.236 24 F HN 0.201 nan 8.300 nan 0.000 0.455 25 L N 5.785 126.448 121.223 -0.933 0.000 2.335 25 L HA 0.250 4.589 4.340 -0.002 0.000 0.268 25 L C -0.055 176.393 176.870 -0.703 0.000 1.037 25 L CA -0.377 53.969 54.840 -0.825 0.000 0.895 25 L CB 0.265 41.700 42.059 -1.039 0.000 1.266 25 L HN 0.579 nan 8.230 nan 0.000 0.439 26 N N 2.122 120.344 118.700 -0.797 0.000 2.421 26 N HA 0.174 4.913 4.740 -0.002 0.000 0.260 26 N C 0.389 175.838 175.510 -0.101 0.000 1.173 26 N CA 0.002 52.662 53.050 -0.650 0.000 0.960 26 N CB 0.851 39.009 38.487 -0.549 0.000 1.273 26 N HN 0.628 nan 8.380 nan 0.000 0.497 27 G N 1.905 110.669 108.800 -0.059 0.000 2.403 27 G HA2 0.491 4.449 3.960 -0.002 0.000 0.259 27 G HA3 0.491 4.449 3.960 -0.002 0.000 0.259 27 G C -0.302 174.596 174.900 -0.003 0.000 1.244 27 G CA -0.225 44.877 45.100 0.003 0.000 0.849 27 G HN 0.548 nan 8.290 nan 0.000 0.532 28 V N -0.408 119.499 119.914 -0.011 0.000 3.188 28 V HA 0.687 4.806 4.120 -0.002 0.000 0.305 28 V C -0.530 175.527 176.094 -0.062 0.000 1.232 28 V CA -1.753 60.539 62.300 -0.013 0.000 1.043 28 V CB 1.257 33.209 31.823 0.215 0.000 1.068 28 V HN 0.520 nan 8.190 nan 0.000 0.439 29 F N 2.185 122.192 119.950 0.096 0.000 2.578 29 F HA 0.458 4.993 4.527 0.014 0.000 0.376 29 F C -1.797 174.041 175.800 0.064 0.000 1.085 29 F CA -0.870 57.174 58.000 0.073 0.000 1.260 29 F CB -0.111 38.928 39.000 0.066 0.000 1.095 29 F HN 0.359 nan 8.300 nan 0.000 0.573 30 P HA 0.050 nan 4.420 nan 0.000 0.276 30 P C 0.936 178.307 177.300 0.119 0.000 1.230 30 P CA -0.271 62.900 63.100 0.118 0.000 0.776 30 P CB 0.844 32.597 31.700 0.090 0.000 0.888 31 L N 2.153 123.430 121.223 0.090 0.000 2.265 31 L HA -0.155 4.184 4.340 -0.002 0.000 0.215 31 L C 1.188 178.092 176.870 0.056 0.000 1.117 31 L CA 1.808 56.695 54.840 0.078 0.000 0.782 31 L CB -0.259 41.838 42.059 0.062 0.000 0.914 31 L HN 0.465 nan 8.230 nan 0.000 0.441 32 D N -0.933 119.497 120.400 0.050 0.000 2.340 32 D HA -0.125 4.514 4.640 -0.002 0.000 0.220 32 D C 0.660 176.986 176.300 0.044 0.000 1.039 32 D CA -0.149 53.874 54.000 0.038 0.000 0.866 32 D CB -0.033 40.785 40.800 0.029 0.000 0.913 32 D HN 0.150 nan 8.370 nan 0.000 0.523 33 R N -0.509 120.028 120.500 0.061 0.000 3.651 33 R HA -0.186 4.153 4.340 -0.002 0.000 0.292 33 R C -0.459 175.878 176.300 0.061 0.000 1.161 33 R CA 0.597 56.735 56.100 0.063 0.000 0.787 33 R CB -3.078 27.246 30.300 0.040 0.000 1.249 33 R HN 0.331 nan 8.270 nan 0.000 0.476 34 N N 0.939 119.677 118.700 0.063 0.000 2.400 34 N HA 0.207 4.946 4.740 -0.002 0.000 0.288 34 N C 1.105 176.653 175.510 0.064 0.000 1.024 34 N CA -0.600 52.482 53.050 0.054 0.000 0.894 34 N CB 0.945 39.457 38.487 0.042 0.000 1.173 34 N HN 0.047 nan 8.380 nan 0.000 0.487 35 R N 2.033 122.568 120.500 0.058 0.000 2.117 35 R HA -0.094 4.244 4.340 -0.002 0.000 0.243 35 R C 0.842 177.173 176.300 0.051 0.000 1.143 35 R CA 1.213 57.349 56.100 0.059 0.000 0.968 35 R CB -0.067 30.262 30.300 0.048 0.000 0.863 35 R HN 0.474 nan 8.270 nan 0.000 0.444 36 L N -0.044 121.206 121.223 0.044 0.000 2.554 36 L HA 0.015 4.353 4.340 -0.002 0.000 0.226 36 L C 0.525 177.422 176.870 0.046 0.000 1.137 36 L CA 1.190 56.054 54.840 0.040 0.000 0.863 36 L CB -0.015 42.064 42.059 0.033 0.000 0.985 36 L HN -0.057 nan 8.230 nan 0.000 0.451 37 T N 0.971 115.556 114.554 0.051 0.000 2.829 37 T HA 0.475 4.823 4.350 -0.002 0.000 0.282 37 T C 0.145 174.886 174.700 0.069 0.000 0.990 37 T CA -0.679 61.453 62.100 0.054 0.000 1.028 37 T CB 1.552 70.444 68.868 0.039 0.000 0.951 37 T HN -0.121 nan 8.240 nan 0.000 0.460 38 R N 2.391 122.954 120.500 0.105 0.000 2.445 38 R HA 0.522 4.861 4.340 -0.002 0.000 0.308 38 R C -0.299 176.086 176.300 0.142 0.000 0.961 38 R CA -0.587 55.617 56.100 0.172 0.000 0.862 38 R CB 1.674 32.129 30.300 0.258 0.000 1.144 38 R HN 0.716 nan 8.270 nan 0.000 0.447 39 E N 2.520 122.756 120.200 0.059 0.000 2.266 39 E HA 0.567 4.915 4.350 -0.002 0.000 0.268 39 E C -1.341 175.176 176.600 -0.139 0.000 0.879 39 E CA -0.726 55.527 56.400 -0.245 0.000 0.762 39 E CB 1.707 31.279 29.700 -0.213 0.000 1.199 39 E HN 0.541 nan 8.360 nan 0.000 0.422 40 W N 2.429 123.366 121.300 -0.605 0.000 2.959 40 W HA 0.646 5.302 4.660 -0.005 0.000 0.358 40 W C -2.056 173.905 176.519 -0.930 0.000 1.228 40 W CA -0.964 56.013 57.345 -0.614 0.000 1.183 40 W CB 0.614 29.811 29.460 -0.437 0.000 1.467 40 W HN 0.258 nan 8.180 nan 0.000 0.578 41 F N 1.576 121.550 119.950 0.040 0.000 2.529 41 F HA 0.334 4.858 4.527 -0.005 0.000 0.320 41 F C 0.017 175.836 175.800 0.033 0.000 1.118 41 F CA -1.084 56.913 58.000 -0.004 0.000 0.915 41 F CB 1.828 40.812 39.000 -0.027 0.000 1.161 41 F HN 0.525 nan 8.300 nan 0.000 0.445 42 H N 2.269 121.429 119.070 0.151 0.000 2.556 42 H HA 0.581 5.135 4.556 -0.003 0.000 0.310 42 H C -1.125 174.245 175.328 0.070 0.000 1.057 42 H CA -0.456 55.619 56.048 0.044 0.000 1.264 42 H CB 0.910 30.758 29.762 0.144 0.000 1.404 42 H HN 0.669 nan 8.280 nan 0.000 0.462 43 S N 3.000 118.705 115.700 0.008 0.000 2.503 43 S HA 0.747 5.216 4.470 -0.002 0.000 0.301 43 S C -0.083 174.457 174.600 -0.099 0.000 1.087 43 S CA -0.364 57.796 58.200 -0.066 0.000 1.042 43 S CB 2.038 65.313 63.200 0.125 0.000 1.043 43 S HN 0.961 nan 8.310 nan 0.000 0.489 44 G N 1.347 110.080 108.800 -0.112 0.000 2.328 44 G HA2 0.468 4.427 3.960 -0.002 0.000 0.295 44 G HA3 0.468 4.427 3.960 -0.002 0.000 0.295 44 G C -2.185 172.763 174.900 0.079 0.000 1.413 44 G CA -1.047 44.071 45.100 0.030 0.000 0.817 44 G HN 0.585 nan 8.290 nan 0.000 0.546 45 R N -0.345 120.251 120.500 0.160 0.000 2.534 45 R HA 0.722 5.061 4.340 -0.002 0.000 0.301 45 R C -0.421 176.008 176.300 0.215 0.000 0.961 45 R CA -0.671 55.526 56.100 0.162 0.000 0.871 45 R CB 2.312 32.676 30.300 0.108 0.000 1.170 45 R HN 0.799 nan 8.270 nan 0.000 0.446 46 A N 3.287 126.244 122.820 0.229 0.000 2.288 46 A HA 0.516 4.834 4.320 -0.002 0.000 0.320 46 A C -0.584 177.113 177.584 0.189 0.000 1.217 46 A CA -0.588 51.593 52.037 0.241 0.000 0.840 46 A CB 0.709 19.890 19.000 0.301 0.000 1.179 46 A HN 0.658 nan 8.150 nan 0.000 0.504 47 K N 0.864 121.385 120.400 0.202 0.000 2.375 47 K HA 0.622 4.940 4.320 -0.002 0.000 0.249 47 K C -1.484 175.273 176.600 0.261 0.000 0.942 47 K CA -0.559 55.819 56.287 0.152 0.000 0.806 47 K CB 2.321 34.815 32.500 -0.009 0.000 1.227 47 K HN 0.773 nan 8.250 nan 0.000 0.430 48 Y N -0.386 119.934 120.300 0.034 0.000 2.581 48 Y HA 0.776 5.324 4.550 -0.003 0.000 0.345 48 Y C -1.269 174.610 175.900 -0.035 0.000 1.036 48 Y CA -1.319 56.785 58.100 0.006 0.000 1.042 48 Y CB 1.248 39.695 38.460 -0.020 0.000 1.289 48 Y HN 0.413 nan 8.280 nan 0.000 0.471 49 I N 2.877 123.349 120.570 -0.165 0.000 2.607 49 I HA 0.484 4.652 4.170 -0.002 0.000 0.290 49 I C -1.394 174.642 176.117 -0.134 0.000 1.129 49 I CA -1.171 59.977 61.300 -0.254 0.000 1.042 49 I CB 2.398 40.322 38.000 -0.127 0.000 1.242 49 I HN 0.513 nan 8.210 nan 0.000 0.421 50 V N 4.343 124.145 119.914 -0.187 0.000 2.513 50 V HA 0.798 4.917 4.120 -0.002 0.000 0.299 50 V C 0.054 176.099 176.094 -0.082 0.000 1.035 50 V CA -0.494 61.707 62.300 -0.164 0.000 0.889 50 V CB 1.681 33.321 31.823 -0.305 0.000 0.988 50 V HN 0.822 nan 8.190 nan 0.000 0.440 51 A N 3.193 125.990 122.820 -0.037 0.000 2.343 51 A HA 1.005 5.324 4.320 -0.002 0.000 0.316 51 A C 0.317 177.909 177.584 0.014 0.000 1.104 51 A CA 0.171 52.202 52.037 -0.010 0.000 0.768 51 A CB 1.333 20.329 19.000 -0.006 0.000 1.213 51 A HN 2.046 nan 8.150 nan 0.000 0.456 52 G N 1.783 110.595 108.800 0.020 0.000 2.384 52 G HA2 0.083 4.042 3.960 -0.002 0.000 0.204 52 G HA3 0.083 4.042 3.960 -0.002 0.000 0.204 52 G C -3.050 171.875 174.900 0.043 0.000 1.237 52 G CA -0.343 44.775 45.100 0.031 0.000 1.060 52 G HN 0.932 nan 8.290 nan 0.000 0.514 53 P HA 0.397 nan 4.420 nan 0.000 0.267 53 P C 0.944 178.285 177.300 0.068 0.000 1.205 53 P CA 1.771 64.900 63.100 0.048 0.000 0.765 53 P CB 0.623 32.347 31.700 0.041 0.000 0.828 54 G N 2.668 111.507 108.800 0.066 0.000 2.143 54 G HA2 -0.289 3.670 3.960 -0.002 0.000 0.248 54 G HA3 -0.289 3.670 3.960 -0.002 0.000 0.248 54 G C 1.000 175.976 174.900 0.126 0.000 0.991 54 G CA 0.458 45.608 45.100 0.083 0.000 0.689 54 G HN 0.723 nan 8.290 nan 0.000 0.522 55 A N 0.506 123.395 122.820 0.114 0.000 1.845 55 A HA 0.041 4.359 4.320 -0.002 0.000 0.215 55 A C 1.923 179.594 177.584 0.145 0.000 1.195 55 A CA 2.170 54.286 52.037 0.131 0.000 0.616 55 A CB -0.395 18.641 19.000 0.059 0.000 0.832 55 A HN 0.354 nan 8.150 nan 0.000 0.443 56 D N 0.630 121.085 120.400 0.093 0.000 2.403 56 D HA -0.055 4.584 4.640 -0.002 0.000 0.227 56 D C 0.269 176.633 176.300 0.107 0.000 0.995 56 D CA 0.946 54.994 54.000 0.081 0.000 0.928 56 D CB -0.016 40.813 40.800 0.047 0.000 0.887 56 D HN 0.771 nan 8.370 nan 0.000 0.529 57 E N 0.475 120.754 120.200 0.132 0.000 3.303 57 E HA 0.113 4.462 4.350 -0.002 0.000 0.215 57 E C -0.977 175.722 176.600 0.165 0.000 1.181 57 E CA -0.764 55.709 56.400 0.122 0.000 0.998 57 E CB -0.254 29.489 29.700 0.071 0.000 1.312 57 E HN -0.040 nan 8.360 nan 0.000 0.412 58 F N 1.853 121.839 119.950 0.060 0.000 2.443 58 F HA 0.405 4.931 4.527 -0.002 0.000 0.335 58 F C -0.338 175.490 175.800 0.046 0.000 1.104 58 F CA -0.675 57.365 58.000 0.066 0.000 1.013 58 F CB 1.389 40.459 39.000 0.117 0.000 1.136 58 F HN -0.018 nan 8.300 nan 0.000 0.470 59 E N 4.301 124.078 120.200 -0.705 0.000 2.155 59 E HA 0.584 4.933 4.350 -0.002 0.000 0.264 59 E C -0.187 176.003 176.600 -0.683 0.000 0.886 59 E CA -0.435 55.680 56.400 -0.474 0.000 0.752 59 E CB 1.436 30.965 29.700 -0.284 0.000 1.133 59 E HN 0.922 nan 8.360 nan 0.000 0.414 60 G N 1.200 109.824 108.800 -0.293 0.000 2.650 60 G HA2 0.523 4.481 3.960 -0.002 0.000 0.310 60 G HA3 0.523 4.481 3.960 -0.002 0.000 0.310 60 G C -1.077 173.804 174.900 -0.032 0.000 1.270 60 G CA -0.438 44.580 45.100 -0.136 0.000 0.810 60 G HN 0.269 nan 8.290 nan 0.000 0.493 61 T N 0.493 115.043 114.554 -0.005 0.000 2.876 61 T HA 0.649 4.998 4.350 -0.002 0.000 0.289 61 T C -0.942 173.763 174.700 0.008 0.000 1.014 61 T CA -0.399 61.706 62.100 0.008 0.000 0.986 61 T CB 1.802 70.682 68.868 0.019 0.000 1.021 61 T HN 0.465 nan 8.240 nan 0.000 0.458 62 L N 2.485 123.735 121.223 0.044 0.000 2.356 62 L HA 0.590 4.928 4.340 -0.002 0.000 0.277 62 L C -0.660 176.304 176.870 0.157 0.000 0.996 62 L CA -0.537 54.355 54.840 0.086 0.000 0.822 62 L CB 1.465 43.594 42.059 0.117 0.000 1.256 62 L HN 0.720 nan 8.230 nan 0.000 0.413 63 E N 3.988 124.207 120.200 0.032 0.000 2.312 63 E HA 0.604 4.952 4.350 -0.002 0.000 0.267 63 E C -1.671 174.638 176.600 -0.485 0.000 0.894 63 E CA -0.852 55.448 56.400 -0.167 0.000 0.773 63 E CB 3.437 33.146 29.700 0.015 0.000 1.241 63 E HN 0.320 nan 8.360 nan 0.000 0.432 64 L N 0.857 121.506 121.223 -0.956 0.000 2.482 64 L HA 0.755 5.094 4.340 -0.002 0.000 0.263 64 L C -0.407 176.023 176.870 -0.734 0.000 0.957 64 L CA 0.097 54.394 54.840 -0.906 0.000 0.836 64 L CB 1.935 43.444 42.059 -0.916 0.000 1.324 64 L HN 0.726 nan 8.230 nan 0.000 0.406 65 G N 2.065 110.348 108.800 -0.862 0.000 2.512 65 G HA2 0.347 4.305 3.960 -0.002 0.000 0.181 65 G HA3 0.347 4.305 3.960 -0.002 0.000 0.181 65 G C -1.916 172.645 174.900 -0.566 0.000 1.173 65 G CA 0.241 45.001 45.100 -0.567 0.000 0.988 65 G HN 1.035 nan 8.290 nan 0.000 0.485 66 Y N -1.736 118.423 120.300 -0.234 0.000 2.677 66 Y HA 0.804 5.354 4.550 -0.001 0.000 0.334 66 Y C -0.831 175.224 175.900 0.257 0.000 1.196 66 Y CA -1.362 56.782 58.100 0.072 0.000 1.059 66 Y CB 0.833 39.171 38.460 -0.204 0.000 1.315 66 Y HN 0.563 nan 8.280 nan 0.000 0.455 67 Q N 1.627 121.651 119.800 0.374 0.000 2.235 67 Q HA 0.644 4.983 4.340 -0.002 0.000 0.250 67 Q C -1.001 175.127 176.000 0.213 0.000 0.909 67 Q CA -0.530 55.397 55.803 0.206 0.000 0.910 67 Q CB 2.063 30.876 28.738 0.126 0.000 1.223 67 Q HN 0.591 nan 8.270 nan 0.000 0.432 68 I N 1.287 121.951 120.570 0.156 0.000 2.392 68 I HA 0.649 4.817 4.170 -0.002 0.000 0.295 68 I C 0.416 176.562 176.117 0.049 0.000 0.985 68 I CA -0.513 60.856 61.300 0.114 0.000 1.221 68 I CB 1.635 39.742 38.000 0.178 0.000 1.366 68 I HN 0.647 nan 8.210 nan 0.000 0.467 123 P HA 0.395 nan 4.420 nan 0.000 0.253 123 P C 0.618 177.928 177.300 0.017 0.000 1.281 123 P CA 1.556 64.669 63.100 0.020 0.000 0.792 123 P CB 0.546 32.262 31.700 0.027 0.000 1.193 124 G N -0.150 108.659 108.800 0.015 0.000 2.359 124 G HA2 0.266 4.225 3.960 -0.002 0.000 0.293 124 G HA3 0.266 4.225 3.960 -0.002 0.000 0.293 124 G C -2.061 172.846 174.900 0.012 0.000 1.300 124 G CA -0.790 44.316 45.100 0.011 0.000 0.888 124 G HN -0.043 nan 8.290 nan 0.000 0.541 125 I N 1.312 121.886 120.570 0.007 0.000 2.382 125 I HA 0.437 4.606 4.170 -0.002 0.000 0.285 125 I C -0.261 175.861 176.117 0.008 0.000 1.007 125 I CA -0.308 60.995 61.300 0.006 0.000 1.142 125 I CB 0.874 38.868 38.000 -0.010 0.000 1.289 125 I HN 0.520 nan 8.210 nan 0.000 0.453 126 Q N 4.356 124.169 119.800 0.023 0.000 2.304 126 Q HA 0.360 4.699 4.340 -0.002 0.000 0.270 126 Q C -0.582 175.430 176.000 0.021 0.000 1.035 126 Q CA -0.628 55.187 55.803 0.020 0.000 0.781 126 Q CB 3.205 31.960 28.738 0.029 0.000 1.261 126 Q HN 0.485 nan 8.270 nan 0.000 0.444 127 E N 2.335 122.536 120.200 0.002 0.000 2.229 127 E HA 0.292 4.641 4.350 -0.002 0.000 0.283 127 E C -1.116 175.465 176.600 -0.032 0.000 1.030 127 E CA -0.396 56.007 56.400 0.005 0.000 0.836 127 E CB 1.006 30.693 29.700 -0.022 0.000 1.068 127 E HN 0.281 nan 8.360 nan 0.000 0.401 128 V N 3.365 123.192 119.914 -0.144 0.000 2.427 128 V HA 0.442 4.561 4.120 -0.002 0.000 0.286 128 V C -0.020 175.947 176.094 -0.212 0.000 1.034 128 V CA -0.615 61.530 62.300 -0.259 0.000 0.893 128 V CB 1.381 32.886 31.823 -0.529 0.000 0.982 128 V HN 0.773 nan 8.190 nan 0.000 0.452 129 A N 3.204 125.968 122.820 -0.093 0.000 2.540 129 A HA 0.452 4.771 4.320 -0.002 0.000 0.340 129 A C 1.195 178.732 177.584 -0.078 0.000 1.424 129 A CA -0.273 51.722 52.037 -0.070 0.000 0.940 129 A CB 0.209 19.221 19.000 0.019 0.000 1.149 129 A HN 0.851 nan 8.150 nan 0.000 0.505 130 T N 1.592 116.084 114.554 -0.103 0.000 2.665 130 T HA -0.056 4.292 4.350 -0.002 0.000 0.268 130 T C 0.457 175.225 174.700 0.113 0.000 1.035 130 T CA 2.397 64.525 62.100 0.046 0.000 1.151 130 T CB -0.565 68.405 68.868 0.169 0.000 0.862 130 T HN 0.860 nan 8.240 nan 0.000 0.438 131 F N -0.969 118.990 119.950 0.014 0.000 2.613 131 F HA 0.771 5.297 4.527 -0.003 0.000 0.314 131 F C -0.737 175.072 175.800 0.016 0.000 1.075 131 F CA -1.368 56.638 58.000 0.011 0.000 0.945 131 F CB 1.905 40.907 39.000 0.004 0.000 1.310 131 F HN -0.195 nan 8.300 nan 0.000 0.467 132 S N 2.172 118.064 115.700 0.321 0.000 2.614 132 S HA 0.759 5.228 4.470 -0.002 0.000 0.275 132 S C -1.562 173.173 174.600 0.225 0.000 1.161 132 S CA -0.255 58.078 58.200 0.221 0.000 0.969 132 S CB 1.238 64.498 63.200 0.100 0.000 1.059 132 S HN 1.762 nan 8.310 nan 0.000 0.482 133 V N 1.275 121.317 119.914 0.213 0.000 3.012 133 V HA 0.690 4.808 4.120 -0.002 0.000 0.307 133 V C -1.217 174.921 176.094 0.074 0.000 1.166 133 V CA -1.039 61.334 62.300 0.121 0.000 0.974 133 V CB 1.946 33.819 31.823 0.082 0.000 1.040 133 V HN 0.688 nan 8.190 nan 0.000 0.428 134 D N 2.453 122.876 120.400 0.040 0.000 2.345 134 D HA 0.588 5.226 4.640 -0.002 0.000 0.247 134 D C 0.183 176.498 176.300 0.024 0.000 1.108 134 D CA 0.355 54.367 54.000 0.021 0.000 0.894 134 D CB 1.834 42.639 40.800 0.008 0.000 1.203 134 D HN 1.145 nan 8.370 nan 0.000 0.430 135 V N -1.102 118.824 119.914 0.020 0.000 3.078 135 V HA 0.892 5.010 4.120 -0.002 0.000 0.311 135 V C -0.423 175.730 176.094 0.099 0.000 1.138 135 V CA -0.827 61.506 62.300 0.055 0.000 1.007 135 V CB 1.977 33.821 31.823 0.036 0.000 1.045 135 V HN 0.618 nan 8.190 nan 0.000 0.432 136 S N 0.504 116.300 115.700 0.159 0.000 2.661 136 S HA 1.027 5.495 4.470 -0.002 0.000 0.285 136 S C 0.090 174.855 174.600 0.275 0.000 1.138 136 S CA -0.246 58.075 58.200 0.202 0.000 0.855 136 S CB 1.186 64.448 63.200 0.103 0.000 1.136 136 S HN 2.981 nan 8.310 nan 0.000 0.484 137 G N -0.234 108.738 108.800 0.286 0.000 2.690 137 G HA2 0.392 4.351 3.960 -0.002 0.000 0.686 137 G HA3 0.392 4.351 3.960 -0.002 0.000 0.686 137 G C 0.548 175.617 174.900 0.281 0.000 1.277 137 G CA -0.281 44.960 45.100 0.234 0.000 0.799 137 G HN 1.811 nan 8.290 nan 0.000 0.613 138 A N 0.284 123.174 122.820 0.116 0.000 2.119 138 A HA 0.408 4.727 4.320 -0.002 0.000 0.217 138 A C 1.049 178.488 177.584 -0.241 0.000 1.153 138 A CA 2.295 54.327 52.037 -0.008 0.000 0.692 138 A CB -0.019 18.970 19.000 -0.020 0.000 0.799 138 A HN 0.756 nan 8.150 nan 0.000 0.458 139 E N -2.788 117.229 120.200 -0.306 0.000 2.416 139 E HA 0.567 4.916 4.350 -0.002 0.000 0.273 139 E C -0.320 175.942 176.600 -0.562 0.000 0.935 139 E CA -0.207 55.808 56.400 -0.640 0.000 0.784 139 E CB 2.315 31.815 29.700 -0.334 0.000 1.301 139 E HN 0.396 nan 8.360 nan 0.000 0.454 140 G N -0.631 107.786 108.800 -0.638 0.000 2.324 140 G HA2 0.513 4.471 3.960 -0.002 0.000 0.293 140 G HA3 0.513 4.471 3.960 -0.002 0.000 0.293 140 G C -1.169 173.762 174.900 0.052 0.000 1.297 140 G CA -0.110 44.953 45.100 -0.061 0.000 0.853 140 G HN 0.765 nan 8.290 nan 0.000 0.535 141 G N -2.007 106.875 108.800 0.135 0.000 2.341 141 G HA2 0.665 4.624 3.960 -0.002 0.000 0.300 141 G HA3 0.665 4.624 3.960 -0.002 0.000 0.300 141 G C -1.464 173.437 174.900 0.002 0.000 1.706 141 G CA 0.666 45.817 45.100 0.085 0.000 0.916 141 G HN 2.078 nan 8.290 nan 0.000 0.716 142 V N 0.910 120.826 119.914 0.003 0.000 2.760 142 V HA 0.977 5.096 4.120 -0.002 0.000 0.309 142 V C 0.019 176.044 176.094 -0.115 0.000 1.077 142 V CA 0.277 62.469 62.300 -0.179 0.000 0.910 142 V CB 1.492 33.035 31.823 -0.466 0.000 1.008 142 V HN 2.350 nan 8.190 nan 0.000 0.424 143 A N 4.608 127.349 122.820 -0.132 0.000 2.313 143 A HA 0.980 5.298 4.320 -0.002 0.000 0.323 143 A C -0.832 176.744 177.584 -0.013 0.000 1.133 143 A CA -0.531 51.502 52.037 -0.007 0.000 0.847 143 A CB 2.060 21.046 19.000 -0.024 0.000 1.308 143 A HN 1.919 nan 8.150 nan 0.000 0.475 144 V N 0.158 120.102 119.914 0.050 0.000 2.777 144 V HA 0.654 4.772 4.120 -0.002 0.000 0.306 144 V C -0.603 175.489 176.094 -0.003 0.000 1.112 144 V CA -0.152 62.168 62.300 0.033 0.000 0.917 144 V CB 2.105 34.000 31.823 0.120 0.000 1.018 144 V HN 1.101 nan 8.190 nan 0.000 0.426 145 S N 5.138 120.845 115.700 0.012 0.000 2.482 145 S HA 0.540 5.009 4.470 -0.002 0.000 0.303 145 S C 0.275 174.901 174.600 0.043 0.000 1.091 145 S CA -0.385 57.831 58.200 0.026 0.000 1.057 145 S CB 0.794 64.007 63.200 0.022 0.000 1.031 145 S HN 0.967 nan 8.310 nan 0.000 0.485 146 N N 1.329 120.069 118.700 0.067 0.000 2.716 146 N HA -0.168 4.571 4.740 -0.002 0.000 0.250 146 N C -0.055 175.589 175.510 0.224 0.000 1.033 146 N CA 0.918 54.035 53.050 0.112 0.000 0.727 146 N CB -1.355 37.113 38.487 -0.031 0.000 0.950 146 N HN 0.779 nan 8.380 nan 0.000 0.541 147 A N 0.070 123.018 122.820 0.213 0.000 2.448 147 A HA 0.242 4.561 4.320 -0.002 0.000 0.239 147 A C 0.394 178.169 177.584 0.317 0.000 1.080 147 A CA 0.150 52.336 52.037 0.248 0.000 0.779 147 A CB 0.248 19.392 19.000 0.241 0.000 1.026 147 A HN 0.514 nan 8.150 nan 0.000 0.499 148 H N -0.436 118.703 119.070 0.114 0.000 2.476 148 H HA 0.577 5.130 4.556 -0.003 0.000 0.328 148 H C 0.118 175.258 175.328 -0.314 0.000 1.073 148 H CA 0.458 56.431 56.048 -0.124 0.000 1.229 148 H CB 1.207 30.930 29.762 -0.065 0.000 1.432 148 H HN 0.791 nan 8.280 nan 0.000 0.477 149 G N 2.870 110.798 108.800 -1.453 0.000 2.566 149 G HA2 0.490 4.448 3.960 -0.002 0.000 0.311 149 G HA3 0.490 4.448 3.960 -0.002 0.000 0.311 149 G C -1.224 172.253 174.900 -2.371 0.000 1.322 149 G CA -0.604 43.508 45.100 -1.647 0.000 0.969 149 G HN 0.682 nan 8.290 nan 0.000 0.490 150 T N -0.338 113.356 114.554 -1.433 0.000 2.883 150 T HA 0.702 5.051 4.350 -0.002 0.000 0.301 150 T C -1.559 172.930 174.700 -0.353 0.000 1.158 150 T CA -0.433 61.076 62.100 -0.986 0.000 1.007 150 T CB 2.063 70.641 68.868 -0.482 0.000 1.186 150 T HN 0.855 nan 8.240 nan 0.000 0.499 151 V N 1.961 121.845 119.914 -0.051 0.000 3.048 151 V HA 0.822 4.941 4.120 -0.002 0.000 0.303 151 V C -0.573 175.570 176.094 0.082 0.000 1.214 151 V CA -0.243 62.119 62.300 0.103 0.000 0.984 151 V CB 2.539 34.513 31.823 0.252 0.000 1.054 151 V HN 1.052 nan 8.190 nan 0.000 0.430 152 T N 2.404 116.992 114.554 0.057 0.000 2.887 152 T HA 0.666 5.014 4.350 -0.002 0.000 0.292 152 T C 0.566 175.291 174.700 0.042 0.000 1.087 152 T CA 0.725 62.852 62.100 0.046 0.000 1.009 152 T CB 1.408 70.294 68.868 0.029 0.000 1.203 152 T HN 2.335 nan 8.240 nan 0.000 0.518 153 G N 1.007 109.828 108.800 0.035 0.000 2.148 153 G HA2 -0.079 3.879 3.960 -0.002 0.000 0.254 153 G HA3 -0.079 3.879 3.960 -0.002 0.000 0.254 153 G C 0.419 175.338 174.900 0.032 0.000 0.981 153 G CA 0.216 45.334 45.100 0.030 0.000 0.670 153 G HN 1.355 nan 8.290 nan 0.000 0.528 154 A N 0.310 123.154 122.820 0.039 0.000 2.897 154 A HA 0.616 4.934 4.320 -0.002 0.000 0.287 154 A C 1.254 178.854 177.584 0.025 0.000 1.748 154 A CA 1.228 53.287 52.037 0.036 0.000 1.397 154 A CB -0.527 18.500 19.000 0.045 0.000 1.049 154 A HN 2.058 nan 8.150 nan 0.000 0.592 155 A N 2.720 125.552 122.820 0.020 0.000 2.785 155 A HA 0.502 4.821 4.320 -0.002 0.000 0.294 155 A C 1.252 178.842 177.584 0.011 0.000 1.597 155 A CA 0.458 52.504 52.037 0.015 0.000 1.283 155 A CB -1.233 17.774 19.000 0.013 0.000 1.088 155 A HN 2.494 nan 8.150 nan 0.000 0.568 156 G N 1.526 110.333 108.800 0.011 0.000 2.815 156 G HA2 0.408 4.367 3.960 -0.002 0.000 0.234 156 G HA3 0.408 4.367 3.960 -0.002 0.000 0.234 156 G C 1.015 175.915 174.900 -0.001 0.000 0.971 156 G CA 0.253 45.357 45.100 0.006 0.000 1.124 156 G HN 2.909 nan 8.290 nan 0.000 0.435 157 G N -1.451 107.347 108.800 -0.003 0.000 2.819 157 G HA2 0.311 4.270 3.960 -0.002 0.000 0.682 157 G HA3 0.311 4.270 3.960 -0.002 0.000 0.682 157 G C -0.291 174.596 174.900 -0.022 0.000 1.481 157 G CA -0.016 45.074 45.100 -0.016 0.000 0.904 157 G HN 1.986 nan 8.290 nan 0.000 0.563 158 V N 1.575 121.459 119.914 -0.049 0.000 2.711 158 V HA 0.544 4.662 4.120 -0.002 0.000 0.304 158 V C -0.288 175.732 176.094 -0.124 0.000 1.097 158 V CA -0.822 61.433 62.300 -0.075 0.000 0.906 158 V CB 1.709 33.488 31.823 -0.073 0.000 1.015 158 V HN 0.847 nan 8.190 nan 0.000 0.427 159 L N 5.307 126.469 121.223 -0.101 0.000 2.325 159 L HA 0.622 4.961 4.340 -0.002 0.000 0.279 159 L C -0.589 176.196 176.870 -0.142 0.000 1.054 159 L CA -0.214 54.565 54.840 -0.102 0.000 0.804 159 L CB 1.416 43.444 42.059 -0.051 0.000 1.200 159 L HN 0.400 nan 8.230 nan 0.000 0.436 160 L N 3.622 124.742 121.223 -0.172 0.000 2.325 160 L HA 0.486 4.824 4.340 -0.002 0.000 0.281 160 L C -0.072 176.765 176.870 -0.055 0.000 1.004 160 L CA -0.221 54.487 54.840 -0.220 0.000 0.823 160 L CB 1.410 43.110 42.059 -0.599 0.000 1.236 160 L HN 0.463 nan 8.230 nan 0.000 0.415 161 R N 5.356 125.892 120.500 0.060 0.000 2.233 161 R HA 0.440 4.779 4.340 -0.002 0.000 0.334 161 R C -2.422 174.052 176.300 0.290 0.000 1.037 161 R CA -1.605 54.592 56.100 0.162 0.000 0.920 161 R CB 1.010 31.393 30.300 0.138 0.000 1.137 161 R HN 0.293 nan 8.270 nan 0.000 0.492 162 P HA 0.107 nan 4.420 nan 0.000 0.276 162 P C -1.190 176.278 177.300 0.281 0.000 1.230 162 P CA 0.024 63.212 63.100 0.146 0.000 0.776 162 P CB 0.430 32.119 31.700 -0.019 0.000 0.888 163 F N 0.083 120.055 119.950 0.037 0.000 2.578 163 F HA 0.826 5.352 4.527 -0.002 0.000 0.311 163 F C -1.168 174.540 175.800 -0.152 0.000 1.094 163 F CA -1.831 56.051 58.000 -0.196 0.000 0.923 163 F CB 1.048 39.682 39.000 -0.610 0.000 1.230 163 F HN 0.356 nan 8.300 nan 0.000 0.450 164 A N 3.371 126.157 122.820 -0.056 0.000 2.312 164 A HA 0.873 5.192 4.320 -0.002 0.000 0.326 164 A C -0.734 176.895 177.584 0.075 0.000 1.172 164 A CA -0.892 51.130 52.037 -0.026 0.000 0.821 164 A CB 1.200 20.224 19.000 0.041 0.000 1.166 164 A HN 0.975 nan 8.150 nan 0.000 0.493 165 R N 1.185 121.748 120.500 0.104 0.000 2.621 165 R HA 0.655 4.993 4.340 -0.002 0.000 0.284 165 R C -1.990 174.347 176.300 0.061 0.000 0.998 165 R CA -0.565 55.588 56.100 0.087 0.000 0.895 165 R CB 1.544 31.927 30.300 0.139 0.000 1.195 165 R HN 0.691 nan 8.270 nan 0.000 0.450 166 L N 5.328 126.580 121.223 0.049 0.000 2.365 166 L HA 0.656 4.995 4.340 -0.002 0.000 0.273 166 L C -1.546 175.357 176.870 0.054 0.000 1.000 166 L CA -0.355 54.506 54.840 0.036 0.000 0.819 166 L CB 1.721 43.800 42.059 0.032 0.000 1.284 166 L HN 0.653 nan 8.230 nan 0.000 0.418 167 I N 4.237 124.842 120.570 0.058 0.000 2.582 167 I HA 0.717 4.885 4.170 -0.002 0.000 0.292 167 I C -0.369 175.797 176.117 0.081 0.000 1.066 167 I CA -0.841 60.496 61.300 0.061 0.000 1.053 167 I CB 2.087 40.104 38.000 0.028 0.000 1.241 167 I HN 0.782 nan 8.210 nan 0.000 0.421 168 A N 3.053 125.918 122.820 0.075 0.000 2.312 168 A HA 0.413 4.732 4.320 -0.002 0.000 0.328 168 A C 0.893 178.412 177.584 -0.109 0.000 1.158 168 A CA -0.355 51.668 52.037 -0.023 0.000 0.821 168 A CB 1.490 20.526 19.000 0.060 0.000 1.170 168 A HN 0.751 nan 8.150 nan 0.000 0.490 169 S N 0.341 115.908 115.700 -0.222 0.000 2.528 169 S HA -0.124 4.345 4.470 -0.002 0.000 0.244 169 S C 1.416 175.950 174.600 -0.110 0.000 0.982 169 S CA 1.972 60.078 58.200 -0.156 0.000 0.953 169 S CB -0.569 62.518 63.200 -0.188 0.000 0.754 169 S HN 0.985 nan 8.310 nan 0.000 0.529 170 T N -2.384 112.108 114.554 -0.104 0.000 3.144 170 T HA 0.493 4.841 4.350 -0.002 0.000 0.249 170 T C 1.574 176.263 174.700 -0.018 0.000 1.089 170 T CA 0.614 62.684 62.100 -0.050 0.000 0.989 170 T CB 0.146 68.995 68.868 -0.030 0.000 0.992 170 T HN 0.601 nan 8.240 nan 0.000 0.540 171 G N 1.741 110.530 108.800 -0.017 0.000 2.383 171 G HA2 -0.251 3.708 3.960 -0.002 0.000 0.229 171 G HA3 -0.251 3.708 3.960 -0.002 0.000 0.229 171 G C -0.223 174.686 174.900 0.014 0.000 1.089 171 G CA -0.144 44.955 45.100 -0.002 0.000 0.640 171 G HN 0.618 nan 8.290 nan 0.000 0.510 172 D N 1.087 121.504 120.400 0.029 0.000 2.419 172 D HA 0.488 5.127 4.640 -0.002 0.000 0.236 172 D C 0.661 176.995 176.300 0.057 0.000 1.165 172 D CA 1.294 55.322 54.000 0.048 0.000 0.882 172 D CB 1.182 42.024 40.800 0.070 0.000 1.201 172 D HN 0.880 nan 8.370 nan 0.000 0.443 173 S N 0.037 115.769 115.700 0.053 0.000 2.537 173 S HA 0.633 5.102 4.470 -0.002 0.000 0.270 173 S C -1.417 173.212 174.600 0.049 0.000 1.142 173 S CA -0.953 57.277 58.200 0.050 0.000 0.870 173 S CB 1.743 64.960 63.200 0.029 0.000 1.112 173 S HN 0.385 nan 8.310 nan 0.000 0.466 174 V N 1.584 121.527 119.914 0.049 0.000 2.841 174 V HA 0.867 4.986 4.120 -0.002 0.000 0.310 174 V C -0.968 175.142 176.094 0.026 0.000 1.090 174 V CA 0.157 62.484 62.300 0.044 0.000 0.930 174 V CB 2.172 34.027 31.823 0.055 0.000 1.014 174 V HN 1.238 nan 8.190 nan 0.000 0.425 175 T N 3.605 118.163 114.554 0.008 0.000 2.921 175 T HA 0.543 4.891 4.350 -0.002 0.000 0.297 175 T C -0.940 173.712 174.700 -0.080 0.000 1.013 175 T CA -0.066 61.990 62.100 -0.075 0.000 0.990 175 T CB 1.355 70.112 68.868 -0.185 0.000 1.023 175 T HN 1.020 nan 8.240 nan 0.000 0.447 176 T N 4.269 118.763 114.554 -0.101 0.000 2.794 176 T HA 0.711 5.059 4.350 -0.002 0.000 0.280 176 T C -1.324 173.322 174.700 -0.090 0.000 0.987 176 T CA -0.320 61.775 62.100 -0.008 0.000 0.993 176 T CB 0.231 69.128 68.868 0.049 0.000 0.939 176 T HN 0.506 nan 8.240 nan 0.000 0.449 177 Y N 1.883 122.261 120.300 0.130 0.000 2.528 177 Y HA 0.692 5.240 4.550 -0.003 0.000 0.335 177 Y C 1.007 176.978 175.900 0.118 0.000 1.093 177 Y CA -0.707 57.485 58.100 0.153 0.000 1.134 177 Y CB 1.858 40.396 38.460 0.129 0.000 1.253 177 Y HN 0.876 nan 8.280 nan 0.000 0.478 178 G N 0.039 109.020 108.800 0.301 0.000 2.552 178 G HA2 0.403 4.362 3.960 -0.002 0.000 0.324 178 G HA3 0.403 4.362 3.960 -0.002 0.000 0.324 178 G C -0.946 174.084 174.900 0.216 0.000 1.217 178 G CA -0.814 44.422 45.100 0.226 0.000 0.989 178 G HN 0.425 nan 8.290 nan 0.000 0.490 179 E N 1.186 121.481 120.200 0.159 0.000 2.373 179 E HA 0.162 4.511 4.350 -0.002 0.000 0.267 179 E C -1.906 174.801 176.600 0.180 0.000 1.032 179 E CA -1.368 55.097 56.400 0.108 0.000 0.889 179 E CB 0.834 30.548 29.700 0.023 0.000 0.984 179 E HN 0.197 nan 8.360 nan 0.000 0.425 180 P HA -0.088 nan 4.420 nan 0.000 0.263 180 P C -0.690 176.741 177.300 0.219 0.000 1.175 180 P CA 0.453 63.651 63.100 0.164 0.000 0.761 180 P CB 0.227 31.959 31.700 0.053 0.000 0.794 181 W N 1.611 122.839 121.300 -0.120 0.000 2.448 181 W HA 0.342 4.999 4.660 -0.005 0.000 0.339 181 W C 0.691 177.102 176.519 -0.180 0.000 1.124 181 W CA -0.399 56.863 57.345 -0.138 0.000 1.262 181 W CB -0.037 29.326 29.460 -0.162 0.000 1.251 181 W HN 0.243 nan 8.180 nan 0.000 0.597 182 N N 2.413 121.154 118.700 0.068 0.000 2.546 182 N HA 0.181 4.920 4.740 -0.002 0.000 0.238 182 N C -0.651 174.830 175.510 -0.048 0.000 0.984 182 N CA -0.269 52.767 53.050 -0.024 0.000 0.935 182 N CB 0.419 38.886 38.487 -0.034 0.000 1.122 182 N HN 0.168 nan 8.380 nan 0.000 0.510 183 M N 2.451 121.976 119.600 -0.124 0.000 3.442 183 M HA 0.216 4.695 4.480 -0.002 0.000 0.232 183 M C -0.178 176.076 176.300 -0.078 0.000 1.508 183 M CA 0.106 55.325 55.300 -0.136 0.000 1.647 183 M CB -1.965 30.485 32.600 -0.251 0.000 1.126 183 M HN 0.558 nan 8.290 nan 0.000 0.557 184 N N 0.000 118.667 118.700 -0.055 0.000 1.763 184 N HA 0.000 4.739 4.740 -0.002 0.000 0.220 184 N CA 0.000 53.025 53.050 -0.041 0.000 0.885 184 N CB 0.000 38.470 38.487 -0.029 0.000 1.341 184 N HN 0.000 nan 8.380 nan 0.000 0.667