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 1oiv_1_B DATA FIRST_RESID 6 DATA SEQUENCE DEYDYLFKVV LIGDSGVGKS NLLSRFTRNE FNLESKSTIG VEFATRSIQV DATA SEQUENCE DGKTIKAQIW DTAGQERYRA ITSAYYRGAV GALLVYDIAK HLTYENVERW DATA SEQUENCE LKELRDHADS NIVIMLVGNK SDLRHLRAVP TDEARAFAEK NGLSFIETSA DATA SEQUENCE LDSTNVEAAF QTILTEIY 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 6 D HA 0.000 nan 4.640 nan 0.000 0.175 6 D C 0.000 176.367 176.300 0.112 0.000 2.045 6 D CA 0.000 54.087 54.000 0.145 0.000 0.868 6 D CB 0.000 40.846 40.800 0.077 0.000 0.688 7 E N 0.548 120.801 120.200 0.089 0.000 2.092 7 E HA 0.601 5.208 4.350 0.428 0.000 0.271 7 E C -1.014 175.626 176.600 0.067 0.000 0.919 7 E CA -0.718 55.664 56.400 -0.030 0.000 0.760 7 E CB 1.210 30.890 29.700 -0.032 0.000 1.106 7 E HN 0.891 nan 8.360 nan 0.000 0.408 8 Y N 0.253 120.518 120.300 -0.058 0.000 2.744 8 Y HA 0.432 5.245 4.550 0.437 0.000 0.330 8 Y C -0.198 175.639 175.900 -0.105 0.000 1.263 8 Y CA -1.233 56.828 58.100 -0.065 0.000 1.065 8 Y CB 0.700 39.124 38.460 -0.060 0.000 1.306 8 Y HN 0.129 nan 8.280 nan 0.000 0.459 9 D N -0.355 120.106 120.400 0.102 0.000 2.290 9 D HA 0.075 4.972 4.640 0.428 0.000 0.224 9 D C -0.594 175.517 176.300 -0.314 0.000 0.967 9 D CA 1.617 55.548 54.000 -0.116 0.000 0.893 9 D CB 0.249 41.106 40.800 0.094 0.000 1.037 9 D HN 0.415 nan 8.370 nan 0.000 0.477 10 Y N -0.544 119.775 120.300 0.030 0.000 2.609 10 Y HA 0.464 5.268 4.550 0.425 0.000 0.342 10 Y C -0.424 175.308 175.900 -0.280 0.000 1.058 10 Y CA -1.098 56.889 58.100 -0.189 0.000 1.055 10 Y CB 2.055 40.149 38.460 -0.610 0.000 1.292 10 Y HN -0.228 nan 8.280 nan 0.000 0.476 11 L N 3.183 124.295 121.223 -0.185 0.000 2.372 11 L HA 0.550 5.147 4.340 0.428 0.000 0.273 11 L C -2.223 174.580 176.870 -0.112 0.000 0.989 11 L CA -0.473 54.259 54.840 -0.180 0.000 0.841 11 L CB 0.265 42.325 42.059 0.001 0.000 1.225 11 L HN 0.507 nan 8.230 nan 0.000 0.414 12 F N 3.934 123.940 119.950 0.093 0.000 2.458 12 F HA 0.473 5.250 4.527 0.417 0.000 0.336 12 F C 0.449 176.279 175.800 0.050 0.000 1.114 12 F CA -0.939 57.104 58.000 0.072 0.000 0.987 12 F CB 1.609 40.654 39.000 0.075 0.000 1.130 12 F HN 0.363 nan 8.300 nan 0.000 0.458 13 K N 3.044 123.564 120.400 0.200 0.000 2.211 13 K HA 0.687 5.264 4.320 0.428 0.000 0.275 13 K C -1.634 174.959 176.600 -0.011 0.000 1.024 13 K CA -0.315 55.997 56.287 0.041 0.000 0.887 13 K CB 1.051 33.443 32.500 -0.180 0.000 1.084 13 K HN 0.532 nan 8.250 nan 0.000 0.463 14 V N 5.527 125.468 119.914 0.045 0.000 2.531 14 V HA 0.282 4.659 4.120 0.428 0.000 0.301 14 V C -0.390 175.708 176.094 0.005 0.000 1.034 14 V CA -0.972 61.338 62.300 0.018 0.000 0.865 14 V CB 1.559 33.443 31.823 0.102 0.000 0.995 14 V HN 0.664 nan 8.190 nan 0.000 0.424 15 V N 3.937 123.782 119.914 -0.115 0.000 2.612 15 V HA 0.715 5.092 4.120 0.428 0.000 0.301 15 V C -0.490 175.609 176.094 0.009 0.000 1.046 15 V CA -0.749 61.467 62.300 -0.140 0.000 0.946 15 V CB 1.717 33.224 31.823 -0.527 0.000 1.003 15 V HN 0.653 nan 8.190 nan 0.000 0.459 16 L N 5.360 126.654 121.223 0.118 0.000 2.307 16 L HA 0.728 5.324 4.340 0.428 0.000 0.284 16 L C -0.159 176.738 176.870 0.045 0.000 1.023 16 L CA -0.522 54.361 54.840 0.072 0.000 0.810 16 L CB 1.452 43.572 42.059 0.102 0.000 1.231 16 L HN 0.828 nan 8.230 nan 0.000 0.423 17 I N -0.444 120.057 120.570 -0.115 0.000 2.969 17 I HA 1.068 5.495 4.170 0.428 0.000 0.307 17 I C -0.086 175.585 176.117 -0.743 0.000 1.149 17 I CA -0.672 60.395 61.300 -0.389 0.000 1.008 17 I CB 2.508 40.373 38.000 -0.225 0.000 1.232 17 I HN 0.643 nan 8.210 nan 0.000 0.435 18 G N 1.914 109.778 108.800 -1.560 0.000 2.347 18 G HA2 0.105 4.321 3.960 0.428 0.000 0.321 18 G HA3 0.105 4.321 3.960 0.428 0.000 0.321 18 G C -1.865 172.622 174.900 -0.687 0.000 1.412 18 G CA -0.984 43.269 45.100 -1.411 0.000 0.990 18 G HN 0.775 nan 8.290 nan 0.000 0.637 19 D N 0.600 120.989 120.400 -0.019 0.000 2.478 19 D HA 0.397 5.293 4.640 0.428 0.000 0.234 19 D C 1.455 177.813 176.300 0.095 0.000 1.154 19 D CA 1.021 55.173 54.000 0.253 0.000 0.874 19 D CB 0.853 41.807 40.800 0.257 0.000 1.198 19 D HN 0.796 nan 8.370 nan 0.000 0.455 20 S N 0.175 115.949 115.700 0.123 0.000 2.562 20 S HA 0.423 5.150 4.470 0.428 0.000 0.281 20 S C 1.313 175.947 174.600 0.057 0.000 1.333 20 S CA -0.097 58.142 58.200 0.065 0.000 1.052 20 S CB 1.221 64.461 63.200 0.067 0.000 0.884 20 S HN 0.872 nan 8.310 nan 0.000 0.506 21 G N 0.727 109.549 108.800 0.036 0.000 2.175 21 G HA2 -0.313 3.904 3.960 0.428 0.000 0.244 21 G HA3 -0.313 3.904 3.960 0.428 0.000 0.244 21 G C 0.596 175.522 174.900 0.043 0.000 0.982 21 G CA 0.449 45.572 45.100 0.039 0.000 0.641 21 G HN 1.940 nan 8.290 nan 0.000 0.527 22 V N -1.932 118.003 119.914 0.035 0.000 3.306 22 V HA 0.550 4.926 4.120 0.428 0.000 0.264 22 V C 1.857 177.965 176.094 0.023 0.000 1.149 22 V CA 1.688 64.006 62.300 0.030 0.000 1.143 22 V CB -0.084 31.748 31.823 0.015 0.000 0.767 22 V HN 2.265 nan 8.190 nan 0.000 0.476 23 G N 0.254 109.072 108.800 0.030 0.000 2.141 23 G HA2 -0.197 4.020 3.960 0.428 0.000 0.164 23 G HA3 -0.197 4.020 3.960 0.428 0.000 0.164 23 G C 0.530 175.464 174.900 0.057 0.000 1.009 23 G CA 0.257 45.392 45.100 0.059 0.000 0.677 23 G HN 0.473 nan 8.290 nan 0.000 0.508 24 K N 0.895 121.311 120.400 0.027 0.000 2.026 24 K HA -0.088 4.488 4.320 0.428 0.000 0.208 24 K C 2.871 179.516 176.600 0.075 0.000 1.048 24 K CA 1.886 58.197 56.287 0.041 0.000 0.929 24 K CB -0.252 32.251 32.500 0.005 0.000 0.713 24 K HN 0.617 nan 8.250 nan 0.000 0.439 25 S N 1.168 116.897 115.700 0.048 0.000 2.419 25 S HA -0.100 4.626 4.470 0.428 0.000 0.233 25 S C 1.679 176.311 174.600 0.053 0.000 1.016 25 S CA 1.040 59.264 58.200 0.040 0.000 0.974 25 S CB -0.226 62.973 63.200 -0.001 0.000 0.786 25 S HN 0.224 nan 8.310 nan 0.000 0.492 26 N N 1.131 119.876 118.700 0.074 0.000 2.416 26 N HA 0.211 5.207 4.740 0.428 0.000 0.177 26 N C 1.629 177.265 175.510 0.210 0.000 1.036 26 N CA 0.614 53.748 53.050 0.140 0.000 0.901 26 N CB -0.212 38.396 38.487 0.201 0.000 0.976 26 N HN 0.414 nan 8.380 nan 0.000 0.444 27 L N 0.507 121.846 121.223 0.194 0.000 2.072 27 L HA -0.117 4.480 4.340 0.428 0.000 0.205 27 L C 2.319 179.345 176.870 0.260 0.000 1.079 27 L CA 0.542 55.533 54.840 0.250 0.000 0.752 27 L CB -0.288 41.921 42.059 0.250 0.000 0.906 27 L HN 0.112 nan 8.230 nan 0.000 0.436 28 L N -0.109 121.240 121.223 0.211 0.000 1.989 28 L HA -0.226 4.370 4.340 0.428 0.000 0.211 28 L C 2.774 179.697 176.870 0.088 0.000 1.071 28 L CA 2.408 57.345 54.840 0.162 0.000 0.749 28 L CB -0.670 41.467 42.059 0.130 0.000 0.890 28 L HN 0.362 nan 8.230 nan 0.000 0.431 29 S N -0.938 114.805 115.700 0.072 0.000 2.402 29 S HA -0.223 4.504 4.470 0.428 0.000 0.229 29 S C 2.172 176.798 174.600 0.044 0.000 1.021 29 S CA 0.932 59.151 58.200 0.032 0.000 0.974 29 S CB -0.605 62.607 63.200 0.020 0.000 0.800 29 S HN 0.522 nan 8.310 nan 0.000 0.484 30 R N 0.659 121.225 120.500 0.109 0.000 2.066 30 R HA 0.032 4.629 4.340 0.428 0.000 0.232 30 R C 2.005 178.338 176.300 0.056 0.000 1.131 30 R CA 1.633 57.800 56.100 0.111 0.000 0.955 30 R CB -0.955 29.443 30.300 0.164 0.000 0.851 30 R HN 0.460 nan 8.270 nan 0.000 0.432 31 F N 0.819 120.684 119.950 -0.142 0.000 2.113 31 F HA -0.098 4.673 4.527 0.407 0.000 0.297 31 F C 2.143 177.783 175.800 -0.266 0.000 1.103 31 F CA 2.073 59.881 58.000 -0.320 0.000 1.248 31 F CB -0.723 37.745 39.000 -0.885 0.000 0.999 31 F HN 0.225 nan 8.300 nan 0.000 0.475 32 T N -2.507 111.839 114.554 -0.347 0.000 3.043 32 T HA 0.092 4.699 4.350 0.428 0.000 0.263 32 T C 1.572 176.116 174.700 -0.260 0.000 1.094 32 T CA 0.507 62.375 62.100 -0.386 0.000 1.127 32 T CB -0.022 68.738 68.868 -0.180 0.000 0.905 32 T HN 0.209 nan 8.240 nan 0.000 0.490 33 R N 0.290 120.689 120.500 -0.167 0.000 2.526 33 R HA 0.269 4.866 4.340 0.428 0.000 0.346 33 R C 0.193 176.446 176.300 -0.078 0.000 0.926 33 R CA 0.188 56.218 56.100 -0.116 0.000 1.147 33 R CB -0.554 29.696 30.300 -0.082 0.000 1.629 33 R HN 0.400 nan 8.270 nan 0.000 0.516 34 N N 2.305 120.963 118.700 -0.070 0.000 2.740 34 N HA -0.197 4.799 4.740 0.428 0.000 0.248 34 N C -1.231 174.289 175.510 0.016 0.000 1.062 34 N CA 0.967 54.002 53.050 -0.025 0.000 0.704 34 N CB -0.646 37.817 38.487 -0.040 0.000 0.968 34 N HN 0.420 nan 8.380 nan 0.000 0.547 35 E N -0.263 119.959 120.200 0.037 0.000 2.227 35 E HA 0.597 5.203 4.350 0.428 0.000 0.268 35 E C -0.997 175.695 176.600 0.154 0.000 0.907 35 E CA -0.823 55.616 56.400 0.064 0.000 0.786 35 E CB 1.500 31.207 29.700 0.012 0.000 1.191 35 E HN 0.203 nan 8.360 nan 0.000 0.411 36 F N 1.644 121.587 119.950 -0.011 0.000 2.591 36 F HA 0.454 5.235 4.527 0.424 0.000 0.309 36 F C -1.655 174.142 175.800 -0.005 0.000 1.098 36 F CA -0.604 57.394 58.000 -0.003 0.000 0.937 36 F CB 1.747 40.748 39.000 0.001 0.000 1.250 36 F HN 0.344 nan 8.300 nan 0.000 0.447 37 N N 5.442 123.573 118.700 -0.950 0.000 2.410 37 N HA 0.430 5.427 4.740 0.428 0.000 0.287 37 N C 0.268 175.277 175.510 -0.834 0.000 1.044 37 N CA -0.660 52.002 53.050 -0.646 0.000 0.881 37 N CB 2.365 40.653 38.487 -0.333 0.000 1.405 37 N HN 0.610 nan 8.380 nan 0.000 0.490 38 L N 0.708 121.665 121.223 -0.444 0.000 2.141 38 L HA -0.006 4.591 4.340 0.428 0.000 0.209 38 L C 0.113 176.889 176.870 -0.157 0.000 1.094 38 L CA 1.229 55.943 54.840 -0.209 0.000 0.763 38 L CB 0.011 42.066 42.059 -0.007 0.000 0.908 38 L HN 0.495 nan 8.230 nan 0.000 0.437 39 E N 0.406 120.518 120.200 -0.146 0.000 2.063 39 E HA 0.137 4.744 4.350 0.428 0.000 0.265 39 E C -0.231 176.292 176.600 -0.128 0.000 0.919 39 E CA -0.277 56.063 56.400 -0.100 0.000 0.756 39 E CB 1.352 31.013 29.700 -0.065 0.000 1.120 39 E HN -0.013 nan 8.360 nan 0.000 0.414 40 S N 2.880 118.508 115.700 -0.121 0.000 2.599 40 S HA -0.110 4.617 4.470 0.428 0.000 0.303 40 S C 0.523 175.069 174.600 -0.091 0.000 1.267 40 S CA 0.542 58.672 58.200 -0.116 0.000 1.055 40 S CB 0.247 63.402 63.200 -0.076 0.000 0.790 40 S HN 0.454 nan 8.310 nan 0.000 0.500 41 K N 2.478 122.821 120.400 -0.096 0.000 2.646 41 K HA 0.116 4.693 4.320 0.428 0.000 0.206 41 K C 0.232 176.795 176.600 -0.061 0.000 1.069 41 K CA -0.196 56.047 56.287 -0.074 0.000 1.067 41 K CB 0.494 32.946 32.500 -0.080 0.000 0.807 41 K HN 0.732 nan 8.250 nan 0.000 0.482 42 S N 0.470 116.138 115.700 -0.053 0.000 2.563 42 S HA -0.035 4.692 4.470 0.428 0.000 0.284 42 S C 0.628 175.208 174.600 -0.033 0.000 1.331 42 S CA -0.372 57.806 58.200 -0.037 0.000 1.047 42 S CB 0.986 64.171 63.200 -0.026 0.000 0.859 42 S HN 0.214 nan 8.310 nan 0.000 0.514 43 T N 1.285 115.821 114.554 -0.030 0.000 2.855 43 T HA 0.097 4.703 4.350 0.428 0.000 0.322 43 T C 1.384 176.072 174.700 -0.021 0.000 1.088 43 T CA 0.252 62.332 62.100 -0.032 0.000 1.104 43 T CB -0.414 68.436 68.868 -0.031 0.000 0.996 43 T HN 0.676 nan 8.240 nan 0.000 0.549 44 I N 0.987 121.545 120.570 -0.019 0.000 3.427 44 I HA 0.404 4.831 4.170 0.428 0.000 0.288 44 I C 1.301 177.417 176.117 -0.001 0.000 1.249 44 I CA 0.029 61.324 61.300 -0.008 0.000 1.421 44 I CB -0.314 37.682 38.000 -0.006 0.000 1.086 44 I HN 0.646 nan 8.210 nan 0.000 0.448 45 G N 1.256 110.054 108.800 -0.004 0.000 2.710 45 G HA2 0.503 4.720 3.960 0.428 0.000 0.198 45 G HA3 0.503 4.720 3.960 0.428 0.000 0.198 45 G C -0.424 174.477 174.900 0.001 0.000 1.797 45 G CA 0.038 45.141 45.100 0.004 0.000 0.759 45 G HN -0.010 nan 8.290 nan 0.000 0.808 46 V N 0.909 120.838 119.914 0.025 0.000 2.656 46 V HA 0.672 5.049 4.120 0.428 0.000 0.307 46 V C -0.954 175.141 176.094 0.000 0.000 1.051 46 V CA -0.586 61.763 62.300 0.082 0.000 0.893 46 V CB 1.756 33.701 31.823 0.203 0.000 0.999 46 V HN 0.697 nan 8.190 nan 0.000 0.426 47 E N 3.835 124.030 120.200 -0.008 0.000 2.356 47 E HA 0.732 5.338 4.350 0.428 0.000 0.275 47 E C -1.964 174.511 176.600 -0.209 0.000 0.904 47 E CA -0.625 55.664 56.400 -0.185 0.000 0.757 47 E CB 2.501 32.120 29.700 -0.136 0.000 1.232 47 E HN 0.572 nan 8.360 nan 0.000 0.442 48 F N 0.965 120.641 119.950 -0.458 0.000 2.591 48 F HA 0.913 5.606 4.527 0.277 0.000 0.309 48 F C -1.355 174.264 175.800 -0.301 0.000 1.098 48 F CA -0.799 56.868 58.000 -0.556 0.000 0.937 48 F CB 1.455 39.610 39.000 -1.409 0.000 1.250 48 F HN 0.512 nan 8.300 nan 0.000 0.447 49 A N 1.392 124.231 122.820 0.033 0.000 2.539 49 A HA 0.864 5.440 4.320 0.428 0.000 0.296 49 A C -1.130 176.497 177.584 0.072 0.000 1.073 49 A CA -0.811 51.226 52.037 0.001 0.000 0.700 49 A CB 1.650 20.614 19.000 -0.059 0.000 1.296 49 A HN 0.862 nan 8.150 nan 0.000 0.405 50 T N 0.599 115.166 114.554 0.022 0.000 2.918 50 T HA 0.754 5.361 4.350 0.428 0.000 0.286 50 T C -0.360 174.279 174.700 -0.100 0.000 1.026 50 T CA -0.455 61.646 62.100 0.001 0.000 1.031 50 T CB 1.401 70.265 68.868 -0.006 0.000 1.046 50 T HN 0.791 nan 8.240 nan 0.000 0.479 51 R N 1.335 121.758 120.500 -0.128 0.000 2.564 51 R HA 0.536 5.133 4.340 0.428 0.000 0.284 51 R C -0.860 175.338 176.300 -0.169 0.000 1.031 51 R CA -0.544 55.392 56.100 -0.272 0.000 0.904 51 R CB 1.241 31.123 30.300 -0.696 0.000 1.199 51 R HN 0.743 nan 8.270 nan 0.000 0.443 52 S N 5.635 121.238 115.700 -0.161 0.000 2.480 52 S HA 0.736 5.462 4.470 0.428 0.000 0.286 52 S C 0.274 174.831 174.600 -0.072 0.000 1.180 52 S CA -0.659 57.480 58.200 -0.101 0.000 1.075 52 S CB 0.686 63.836 63.200 -0.084 0.000 0.996 52 S HN 0.595 nan 8.310 nan 0.000 0.487 53 I N -0.696 119.869 120.570 -0.008 0.000 2.802 53 I HA 0.505 4.932 4.170 0.428 0.000 0.298 53 I C -1.169 174.968 176.117 0.033 0.000 1.176 53 I CA -1.117 60.201 61.300 0.030 0.000 1.025 53 I CB 1.605 39.680 38.000 0.125 0.000 1.243 53 I HN 0.512 nan 8.210 nan 0.000 0.424 54 Q N 3.147 122.964 119.800 0.028 0.000 2.267 54 Q HA 0.625 5.222 4.340 0.428 0.000 0.255 54 Q C -0.844 175.164 176.000 0.013 0.000 0.923 54 Q CA -0.506 55.305 55.803 0.015 0.000 0.925 54 Q CB 2.543 31.289 28.738 0.014 0.000 1.195 54 Q HN 0.569 nan 8.270 nan 0.000 0.417 55 V N 3.084 122.982 119.914 -0.028 0.000 2.488 55 V HA 0.099 4.476 4.120 0.428 0.000 0.293 55 V C -0.080 175.959 176.094 -0.092 0.000 1.027 55 V CA -0.656 61.615 62.300 -0.049 0.000 0.862 55 V CB 1.618 33.395 31.823 -0.078 0.000 1.008 55 V HN 0.877 nan 8.190 nan 0.000 0.428 56 D N 4.213 124.607 120.400 -0.009 0.000 2.772 56 D HA -0.181 4.716 4.640 0.428 0.000 0.233 56 D C 1.323 177.637 176.300 0.023 0.000 1.143 56 D CA 2.169 56.188 54.000 0.033 0.000 0.700 56 D CB -1.054 39.809 40.800 0.105 0.000 1.076 56 D HN 1.536 nan 8.370 nan 0.000 0.430 57 G N -1.063 107.744 108.800 0.011 0.000 2.304 57 G HA2 -0.348 3.868 3.960 0.428 0.000 0.252 57 G HA3 -0.348 3.868 3.960 0.428 0.000 0.252 57 G C 0.373 175.280 174.900 0.011 0.000 1.014 57 G CA 0.692 45.803 45.100 0.019 0.000 0.619 57 G HN 0.487 nan 8.290 nan 0.000 0.525 58 K N 1.567 121.952 120.400 -0.025 0.000 2.218 58 K HA 0.479 5.056 4.320 0.428 0.000 0.276 58 K C 0.042 176.635 176.600 -0.012 0.000 1.022 58 K CA 0.036 56.312 56.287 -0.018 0.000 0.946 58 K CB 0.973 33.404 32.500 -0.115 0.000 1.000 58 K HN 0.163 nan 8.250 nan 0.000 0.468 59 T N 4.005 118.582 114.554 0.039 0.000 2.728 59 T HA 0.355 4.961 4.350 0.428 0.000 0.296 59 T C 0.297 175.037 174.700 0.067 0.000 0.940 59 T CA -0.501 61.628 62.100 0.047 0.000 1.013 59 T CB 0.272 69.182 68.868 0.069 0.000 0.912 59 T HN 0.187 nan 8.240 nan 0.000 0.484 60 I N 3.250 123.828 120.570 0.013 0.000 2.441 60 I HA 0.374 4.800 4.170 0.428 0.000 0.295 60 I C 0.430 176.494 176.117 -0.088 0.000 0.994 60 I CA -0.971 60.307 61.300 -0.037 0.000 1.144 60 I CB 1.846 39.831 38.000 -0.025 0.000 1.314 60 I HN 0.435 nan 8.210 nan 0.000 0.445 61 K N 4.441 124.702 120.400 -0.232 0.000 2.266 61 K HA 0.508 5.085 4.320 0.428 0.000 0.274 61 K C -0.213 176.334 176.600 -0.088 0.000 1.090 61 K CA -0.342 55.779 56.287 -0.277 0.000 0.925 61 K CB 1.193 33.305 32.500 -0.646 0.000 1.225 61 K HN 0.719 nan 8.250 nan 0.000 0.458 62 A N 4.117 126.970 122.820 0.055 0.000 2.415 62 A HA 0.062 4.638 4.320 0.428 0.000 0.309 62 A C -0.071 177.635 177.584 0.203 0.000 1.356 62 A CA -0.287 51.876 52.037 0.211 0.000 0.998 62 A CB 0.071 19.302 19.000 0.385 0.000 1.145 62 A HN 0.739 nan 8.150 nan 0.000 0.545 63 Q N 3.571 123.491 119.800 0.200 0.000 2.406 63 Q HA 0.344 4.941 4.340 0.428 0.000 0.242 63 Q C -0.854 175.374 176.000 0.380 0.000 1.036 63 Q CA -0.478 55.472 55.803 0.245 0.000 0.904 63 Q CB 0.298 29.170 28.738 0.222 0.000 1.244 63 Q HN 0.620 nan 8.270 nan 0.000 0.478 64 I N 4.252 125.035 120.570 0.356 0.000 2.342 64 I HA 0.236 4.662 4.170 0.428 0.000 0.291 64 I C -0.406 175.958 176.117 0.411 0.000 1.010 64 I CA -0.385 61.154 61.300 0.398 0.000 1.308 64 I CB -0.023 38.184 38.000 0.345 0.000 1.400 64 I HN 0.628 nan 8.210 nan 0.000 0.488 65 W N 4.697 126.050 121.300 0.089 0.000 2.570 65 W HA 0.515 5.317 4.660 0.237 0.000 0.337 65 W C 0.027 176.648 176.519 0.169 0.000 1.067 65 W CA -0.249 57.152 57.345 0.093 0.000 1.229 65 W CB 1.045 30.385 29.460 -0.200 0.000 1.355 65 W HN 0.417 nan 8.180 nan 0.000 0.555 66 D N 0.019 120.686 120.400 0.445 0.000 2.596 66 D HA 0.617 5.514 4.640 0.428 0.000 0.234 66 D C -1.372 175.099 176.300 0.285 0.000 1.181 66 D CA -0.301 53.901 54.000 0.337 0.000 0.856 66 D CB 2.283 43.184 40.800 0.169 0.000 1.498 66 D HN 0.197 nan 8.370 nan 0.000 0.446 67 T N 0.073 114.678 114.554 0.085 0.000 2.853 67 T HA 0.612 5.219 4.350 0.428 0.000 0.311 67 T C -0.180 174.481 174.700 -0.066 0.000 1.307 67 T CA 0.122 62.185 62.100 -0.062 0.000 1.019 67 T CB 1.180 69.825 68.868 -0.371 0.000 1.264 67 T HN 0.383 nan 8.240 nan 0.000 0.497 68 A N 0.970 123.760 122.820 -0.050 0.000 2.169 68 A HA 0.510 5.086 4.320 0.428 0.000 0.212 68 A C 1.893 179.469 177.584 -0.014 0.000 1.153 68 A CA 1.193 53.218 52.037 -0.021 0.000 0.756 68 A CB -1.020 17.974 19.000 -0.008 0.000 0.813 68 A HN 2.156 nan 8.150 nan 0.000 0.471 69 G N -0.737 108.028 108.800 -0.058 0.000 2.175 69 G HA2 -0.399 3.818 3.960 0.428 0.000 0.265 69 G HA3 -0.399 3.818 3.960 0.428 0.000 0.265 69 G C 0.876 175.775 174.900 -0.002 0.000 0.979 69 G CA 0.954 46.036 45.100 -0.029 0.000 0.663 69 G HN 0.599 nan 8.290 nan 0.000 0.533 70 Q N -0.151 119.648 119.800 -0.002 0.000 2.083 70 Q HA 0.030 4.626 4.340 0.428 0.000 0.198 70 Q C 0.893 176.905 176.000 0.020 0.000 0.969 70 Q CA 1.059 56.872 55.803 0.017 0.000 0.838 70 Q CB 0.101 28.853 28.738 0.022 0.000 0.900 70 Q HN 0.740 nan 8.270 nan 0.000 0.436 71 E N 1.107 121.308 120.200 0.001 0.000 2.194 71 E HA 0.180 4.787 4.350 0.428 0.000 0.284 71 E C -0.109 176.439 176.600 -0.088 0.000 1.035 71 E CA -0.073 56.330 56.400 0.005 0.000 0.836 71 E CB 0.884 30.585 29.700 0.002 0.000 1.070 71 E HN 0.049 nan 8.360 nan 0.000 0.401 72 R N 3.402 123.882 120.500 -0.033 0.000 2.642 72 R HA 0.072 4.669 4.340 0.428 0.000 0.435 72 R C -0.786 175.515 176.300 0.002 0.000 1.046 72 R CA -0.312 55.755 56.100 -0.055 0.000 1.103 72 R CB 0.362 30.659 30.300 -0.004 0.000 1.425 72 R HN 0.508 nan 8.270 nan 0.000 0.586 73 Y N -1.220 119.116 120.300 0.060 0.000 2.397 73 Y HA 0.205 5.019 4.550 0.440 0.000 0.335 73 Y C 1.428 177.381 175.900 0.088 0.000 1.213 73 Y CA -1.109 57.030 58.100 0.065 0.000 1.391 73 Y CB 0.511 39.005 38.460 0.056 0.000 1.293 73 Y HN -0.158 nan 8.280 nan 0.000 0.557 74 R N 2.607 123.256 120.500 0.247 0.000 2.189 74 R HA -0.331 4.266 4.340 0.428 0.000 0.252 74 R C 2.095 178.498 176.300 0.172 0.000 1.134 74 R CA 2.587 58.798 56.100 0.186 0.000 0.954 74 R CB -1.203 29.199 30.300 0.170 0.000 0.890 74 R HN 1.026 nan 8.270 nan 0.000 0.443 75 A N 0.005 122.992 122.820 0.278 0.000 1.892 75 A HA -0.186 4.391 4.320 0.428 0.000 0.218 75 A C 2.467 180.110 177.584 0.098 0.000 1.188 75 A CA 1.853 54.034 52.037 0.241 0.000 0.631 75 A CB -0.748 18.495 19.000 0.405 0.000 0.822 75 A HN 0.521 nan 8.150 nan 0.000 0.447 76 I N -1.037 119.409 120.570 -0.205 0.000 2.353 76 I HA -0.165 4.261 4.170 0.428 0.000 0.248 76 I C 2.327 178.421 176.117 -0.039 0.000 1.119 76 I CA 1.787 62.945 61.300 -0.236 0.000 1.417 76 I CB -0.095 37.496 38.000 -0.682 0.000 1.078 76 I HN 0.305 nan 8.210 nan 0.000 0.421 77 T N -0.402 114.133 114.554 -0.031 0.000 2.788 77 T HA -0.177 4.430 4.350 0.428 0.000 0.268 77 T C 2.027 176.900 174.700 0.288 0.000 1.044 77 T CA 1.706 63.888 62.100 0.137 0.000 1.139 77 T CB -0.193 68.756 68.868 0.135 0.000 0.867 77 T HN 0.377 nan 8.240 nan 0.000 0.454 78 S N 0.936 116.763 115.700 0.211 0.000 2.355 78 S HA -0.028 4.699 4.470 0.428 0.000 0.222 78 S C 2.423 177.117 174.600 0.157 0.000 1.031 78 S CA 1.239 59.560 58.200 0.201 0.000 0.993 78 S CB -0.517 62.769 63.200 0.143 0.000 0.859 78 S HN 0.502 nan 8.310 nan 0.000 0.453 79 A N -0.052 122.851 122.820 0.138 0.000 1.972 79 A HA -0.053 4.523 4.320 0.428 0.000 0.219 79 A C 1.995 179.587 177.584 0.014 0.000 1.169 79 A CA 1.651 53.754 52.037 0.109 0.000 0.635 79 A CB -1.081 18.037 19.000 0.196 0.000 0.810 79 A HN 0.722 nan 8.150 nan 0.000 0.446 80 Y N -0.861 119.407 120.300 -0.052 0.000 2.089 80 Y HA -0.241 4.502 4.550 0.321 0.000 0.282 80 Y C 2.106 177.716 175.900 -0.484 0.000 1.139 80 Y CA 2.062 60.023 58.100 -0.232 0.000 1.123 80 Y CB -0.545 37.767 38.460 -0.246 0.000 0.980 80 Y HN 0.404 nan 8.280 nan 0.000 0.493 81 Y N -0.132 120.110 120.300 -0.097 0.000 2.457 81 Y HA 0.045 4.885 4.550 0.483 0.000 0.292 81 Y C 1.281 177.045 175.900 -0.227 0.000 1.125 81 Y CA 0.523 58.520 58.100 -0.172 0.000 1.254 81 Y CB -0.324 38.150 38.460 0.023 0.000 1.012 81 Y HN -0.158 nan 8.280 nan 0.000 0.555 82 R N 0.884 121.341 120.500 -0.072 0.000 2.486 82 R HA 0.034 4.631 4.340 0.428 0.000 0.303 82 R C 1.239 177.420 176.300 -0.198 0.000 0.958 82 R CA 1.146 57.189 56.100 -0.096 0.000 1.077 82 R CB -0.340 29.917 30.300 -0.071 0.000 0.921 82 R HN 0.613 nan 8.270 nan 0.000 0.406 83 G N 2.291 111.022 108.800 -0.115 0.000 2.220 83 G HA2 -0.374 3.843 3.960 0.428 0.000 0.269 83 G HA3 -0.374 3.843 3.960 0.428 0.000 0.269 83 G C 0.185 175.001 174.900 -0.141 0.000 0.977 83 G CA 0.262 45.295 45.100 -0.112 0.000 0.634 83 G HN 0.956 nan 8.290 nan 0.000 0.539 84 A N 0.238 122.936 122.820 -0.204 0.000 2.491 84 A HA 0.584 5.161 4.320 0.428 0.000 0.261 84 A C 1.581 179.106 177.584 -0.098 0.000 1.101 84 A CA 0.787 52.701 52.037 -0.205 0.000 0.772 84 A CB 0.557 19.405 19.000 -0.254 0.000 1.043 84 A HN 1.617 nan 8.150 nan 0.000 0.501 85 V N 1.095 120.959 119.914 -0.085 0.000 3.660 85 V HA 0.548 4.925 4.120 0.428 0.000 0.276 85 V C 0.774 176.801 176.094 -0.112 0.000 1.317 85 V CA 0.541 62.782 62.300 -0.099 0.000 1.097 85 V CB -0.705 31.028 31.823 -0.149 0.000 0.863 85 V HN 1.163 nan 8.190 nan 0.000 0.438 86 G N -0.733 108.015 108.800 -0.087 0.000 2.718 86 G HA2 0.786 5.002 3.960 0.428 0.000 0.295 86 G HA3 0.786 5.002 3.960 0.428 0.000 0.295 86 G C -1.417 173.450 174.900 -0.055 0.000 1.421 86 G CA -0.224 44.831 45.100 -0.076 0.000 0.902 86 G HN 0.890 nan 8.290 nan 0.000 0.501 87 A N 0.946 123.741 122.820 -0.041 0.000 2.427 87 A HA 0.743 5.319 4.320 0.428 0.000 0.298 87 A C -0.995 176.561 177.584 -0.046 0.000 1.036 87 A CA -0.511 51.515 52.037 -0.018 0.000 0.701 87 A CB 1.244 20.279 19.000 0.059 0.000 1.250 87 A HN 0.706 nan 8.150 nan 0.000 0.412 88 L N 3.029 124.205 121.223 -0.079 0.000 2.262 88 L HA 0.406 5.002 4.340 0.428 0.000 0.288 88 L C -0.435 176.394 176.870 -0.069 0.000 1.035 88 L CA -0.344 54.422 54.840 -0.123 0.000 0.820 88 L CB 1.306 43.215 42.059 -0.249 0.000 1.204 88 L HN 0.697 nan 8.230 nan 0.000 0.424 89 L N 5.411 126.626 121.223 -0.014 0.000 2.268 89 L HA 0.419 5.015 4.340 0.428 0.000 0.289 89 L C -0.545 176.339 176.870 0.024 0.000 1.064 89 L CA -0.439 54.403 54.840 0.004 0.000 0.824 89 L CB 1.003 43.130 42.059 0.113 0.000 1.202 89 L HN 0.315 nan 8.230 nan 0.000 0.433 90 V N 5.333 125.204 119.914 -0.071 0.000 2.532 90 V HA 0.457 4.833 4.120 0.428 0.000 0.295 90 V C -0.468 175.650 176.094 0.040 0.000 1.041 90 V CA -0.529 61.741 62.300 -0.050 0.000 0.926 90 V CB 1.282 33.040 31.823 -0.108 0.000 0.992 90 V HN 0.697 nan 8.190 nan 0.000 0.457 91 Y N 0.503 120.816 120.300 0.022 0.000 2.669 91 Y HA 0.793 5.599 4.550 0.427 0.000 0.335 91 Y C -0.909 175.028 175.900 0.061 0.000 1.116 91 Y CA -1.684 56.451 58.100 0.058 0.000 1.081 91 Y CB 1.482 40.027 38.460 0.141 0.000 1.297 91 Y HN 0.496 nan 8.280 nan 0.000 0.484 92 D N 1.640 122.151 120.400 0.186 0.000 2.392 92 D HA 0.182 5.079 4.640 0.428 0.000 0.228 92 D C 0.758 177.176 176.300 0.195 0.000 1.074 92 D CA -0.584 53.467 54.000 0.085 0.000 0.838 92 D CB 1.138 42.003 40.800 0.108 0.000 1.067 92 D HN 0.737 nan 8.370 nan 0.000 0.511 93 I N 1.966 122.579 120.570 0.070 0.000 2.657 93 I HA -0.038 4.389 4.170 0.428 0.000 0.261 93 I C 1.413 177.615 176.117 0.141 0.000 1.212 93 I CA 1.265 62.666 61.300 0.169 0.000 1.453 93 I CB -0.128 37.916 38.000 0.074 0.000 1.092 93 I HN 0.275 nan 8.210 nan 0.000 0.452 94 A N 0.456 123.343 122.820 0.111 0.000 2.387 94 A HA 0.284 4.861 4.320 0.428 0.000 0.234 94 A C 0.921 178.572 177.584 0.113 0.000 1.253 94 A CA -0.249 51.846 52.037 0.096 0.000 0.894 94 A CB -0.175 18.869 19.000 0.074 0.000 0.963 94 A HN 0.421 nan 8.150 nan 0.000 0.508 95 K N -0.375 120.114 120.400 0.149 0.000 2.664 95 K HA 0.268 4.845 4.320 0.428 0.000 0.234 95 K C 0.138 176.851 176.600 0.188 0.000 0.980 95 K CA -0.475 55.903 56.287 0.152 0.000 0.996 95 K CB 0.363 32.940 32.500 0.128 0.000 1.190 95 K HN 0.310 nan 8.250 nan 0.000 0.479 96 H N 2.822 121.952 119.070 0.099 0.000 2.390 96 H HA -0.183 4.631 4.556 0.430 0.000 0.298 96 H C 1.584 176.983 175.328 0.118 0.000 1.106 96 H CA 2.323 58.434 56.048 0.105 0.000 1.297 96 H CB 0.352 30.152 29.762 0.063 0.000 1.375 96 H HN 0.637 nan 8.280 nan 0.000 0.509 97 L N 0.401 121.688 121.223 0.106 0.000 2.043 97 L HA -0.195 4.401 4.340 0.428 0.000 0.212 97 L C 2.560 179.443 176.870 0.021 0.000 1.075 97 L CA 2.528 57.396 54.840 0.048 0.000 0.752 97 L CB -1.269 40.837 42.059 0.079 0.000 0.891 97 L HN 0.601 nan 8.230 nan 0.000 0.432 98 T N -3.673 110.935 114.554 0.089 0.000 2.881 98 T HA -0.270 4.336 4.350 0.428 0.000 0.270 98 T C 1.852 176.620 174.700 0.114 0.000 1.068 98 T CA 1.517 63.705 62.100 0.147 0.000 1.131 98 T CB -0.891 68.102 68.868 0.207 0.000 0.871 98 T HN 0.511 nan 8.240 nan 0.000 0.479 99 Y N 1.897 122.092 120.300 -0.175 0.000 2.314 99 Y HA 0.197 5.003 4.550 0.426 0.000 0.294 99 Y C 2.383 178.015 175.900 -0.447 0.000 1.119 99 Y CA 1.104 58.920 58.100 -0.473 0.000 1.179 99 Y CB -0.306 37.719 38.460 -0.725 0.000 1.025 99 Y HN 0.254 nan 8.280 nan 0.000 0.541 100 E N 0.523 120.448 120.200 -0.459 0.000 2.204 100 E HA -0.194 4.413 4.350 0.428 0.000 0.195 100 E C 1.237 177.658 176.600 -0.298 0.000 0.990 100 E CA 1.790 57.944 56.400 -0.410 0.000 0.821 100 E CB -0.445 29.128 29.700 -0.213 0.000 0.750 100 E HN 0.661 nan 8.360 nan 0.000 0.477 101 N N -1.141 117.456 118.700 -0.171 0.000 2.412 101 N HA -0.022 4.975 4.740 0.428 0.000 0.184 101 N C 1.217 176.740 175.510 0.021 0.000 1.101 101 N CA 0.243 53.254 53.050 -0.065 0.000 0.881 101 N CB 0.454 38.986 38.487 0.075 0.000 0.969 101 N HN -0.015 nan 8.380 nan 0.000 0.459 102 V N 1.215 121.068 119.914 -0.101 0.000 2.332 102 V HA -0.258 4.119 4.120 0.428 0.000 0.248 102 V C 2.315 178.415 176.094 0.009 0.000 1.055 102 V CA 1.716 64.001 62.300 -0.025 0.000 1.038 102 V CB -0.382 31.203 31.823 -0.397 0.000 0.651 102 V HN 0.312 nan 8.190 nan 0.000 0.450 103 E N 0.310 120.423 120.200 -0.145 0.000 2.085 103 E HA -0.227 4.380 4.350 0.428 0.000 0.194 103 E C 2.360 178.963 176.600 0.005 0.000 0.994 103 E CA 1.411 57.807 56.400 -0.006 0.000 0.801 103 E CB -0.159 29.502 29.700 -0.065 0.000 0.743 103 E HN 0.325 nan 8.360 nan 0.000 0.453 104 R N -0.734 119.714 120.500 -0.086 0.000 2.092 104 R HA -0.120 4.477 4.340 0.428 0.000 0.231 104 R C 2.268 178.469 176.300 -0.164 0.000 1.119 104 R CA 1.455 57.449 56.100 -0.176 0.000 0.970 104 R CB -1.017 29.086 30.300 -0.328 0.000 0.864 104 R HN 0.395 nan 8.270 nan 0.000 0.440 105 W N 0.473 121.778 121.300 0.008 0.000 2.402 105 W HA -0.106 4.821 4.660 0.445 0.000 0.286 105 W C 2.011 178.566 176.519 0.059 0.000 1.221 105 W CA -0.041 57.330 57.345 0.043 0.000 1.257 105 W CB -0.341 29.153 29.460 0.057 0.000 1.120 105 W HN 0.026 nan 8.180 nan 0.000 0.551 106 L N 1.153 122.535 121.223 0.266 0.000 2.017 106 L HA -0.176 4.421 4.340 0.428 0.000 0.208 106 L C 2.436 179.374 176.870 0.115 0.000 1.073 106 L CA 1.882 56.836 54.840 0.189 0.000 0.745 106 L CB -1.042 41.126 42.059 0.181 0.000 0.894 106 L HN -0.075 nan 8.230 nan 0.000 0.432 107 K N -0.873 119.569 120.400 0.071 0.000 2.097 107 K HA -0.253 4.324 4.320 0.428 0.000 0.206 107 K C 2.070 178.694 176.600 0.040 0.000 1.049 107 K CA 1.461 57.765 56.287 0.029 0.000 0.933 107 K CB -0.008 32.488 32.500 -0.007 0.000 0.717 107 K HN 0.197 nan 8.250 nan 0.000 0.442 108 E N 1.027 121.258 120.200 0.051 0.000 2.058 108 E HA -0.181 4.426 4.350 0.428 0.000 0.194 108 E C 1.873 178.501 176.600 0.046 0.000 0.997 108 E CA 1.486 57.923 56.400 0.062 0.000 0.801 108 E CB -0.267 29.492 29.700 0.097 0.000 0.746 108 E HN 0.342 nan 8.360 nan 0.000 0.450 109 L N -0.361 120.908 121.223 0.076 0.000 2.046 109 L HA -0.145 4.451 4.340 0.428 0.000 0.208 109 L C 2.707 179.556 176.870 -0.035 0.000 1.077 109 L CA 1.401 56.244 54.840 0.004 0.000 0.747 109 L CB -0.275 41.854 42.059 0.116 0.000 0.896 109 L HN 0.070 nan 8.230 nan 0.000 0.432 110 R N -0.014 120.488 120.500 0.003 0.000 2.148 110 R HA -0.137 4.460 4.340 0.428 0.000 0.227 110 R C 1.359 177.630 176.300 -0.049 0.000 1.103 110 R CA 1.253 57.342 56.100 -0.018 0.000 0.983 110 R CB -0.024 30.272 30.300 -0.007 0.000 0.874 110 R HN 0.317 nan 8.270 nan 0.000 0.451 111 D N -2.128 118.255 120.400 -0.030 0.000 2.354 111 D HA 0.020 4.917 4.640 0.428 0.000 0.209 111 D C 0.594 176.676 176.300 -0.362 0.000 1.015 111 D CA 0.845 54.770 54.000 -0.126 0.000 0.867 111 D CB 0.436 41.204 40.800 -0.054 0.000 0.933 111 D HN 0.378 nan 8.370 nan 0.000 0.520 112 H N -0.929 117.976 119.070 -0.274 0.000 3.436 112 H HA 0.478 5.294 4.556 0.432 0.000 0.244 112 H C 0.449 175.562 175.328 -0.358 0.000 1.009 112 H CA 0.101 55.934 56.048 -0.359 0.000 1.129 112 H CB 0.369 29.773 29.762 -0.596 0.000 1.473 112 H HN -0.003 nan 8.280 nan 0.000 0.510 113 A N 0.978 123.648 122.820 -0.250 0.000 2.313 113 A HA 0.249 4.825 4.320 0.428 0.000 0.261 113 A C -0.257 177.309 177.584 -0.031 0.000 1.090 113 A CA -0.509 51.480 52.037 -0.079 0.000 0.807 113 A CB 0.246 19.243 19.000 -0.004 0.000 1.055 113 A HN 0.177 nan 8.150 nan 0.000 0.492 114 D N 0.739 121.140 120.400 0.000 0.000 2.382 114 D HA 0.144 5.041 4.640 0.428 0.000 0.240 114 D C 1.620 177.908 176.300 -0.020 0.000 1.146 114 D CA 0.888 54.881 54.000 -0.013 0.000 0.897 114 D CB 0.971 41.764 40.800 -0.011 0.000 1.197 114 D HN 0.573 nan 8.370 nan 0.000 0.432 115 S N 1.315 117.000 115.700 -0.024 0.000 2.419 115 S HA -0.211 4.516 4.470 0.428 0.000 0.233 115 S C 1.045 175.629 174.600 -0.027 0.000 1.016 115 S CA 0.734 58.918 58.200 -0.026 0.000 0.974 115 S CB -0.250 62.934 63.200 -0.026 0.000 0.786 115 S HN 0.600 nan 8.310 nan 0.000 0.492 116 N N 1.076 119.759 118.700 -0.028 0.000 2.313 116 N HA 0.155 5.151 4.740 0.428 0.000 0.207 116 N C 0.176 175.658 175.510 -0.046 0.000 1.141 116 N CA -0.238 52.790 53.050 -0.037 0.000 0.830 116 N CB -0.230 38.234 38.487 -0.038 0.000 1.008 116 N HN 0.522 nan 8.380 nan 0.000 0.481 117 I N 1.476 122.026 120.570 -0.034 0.000 2.588 117 I HA 0.017 4.444 4.170 0.428 0.000 0.283 117 I C -0.351 175.742 176.117 -0.038 0.000 1.119 117 I CA -0.402 60.877 61.300 -0.036 0.000 1.419 117 I CB 0.953 38.950 38.000 -0.006 0.000 1.394 117 I HN -0.218 nan 8.210 nan 0.000 0.562 118 V N 8.764 128.643 119.914 -0.058 0.000 2.461 118 V HA 0.298 4.675 4.120 0.428 0.000 0.275 118 V C 0.279 176.351 176.094 -0.036 0.000 1.047 118 V CA -0.247 62.019 62.300 -0.056 0.000 0.955 118 V CB 1.074 32.846 31.823 -0.085 0.000 0.988 118 V HN 0.464 nan 8.190 nan 0.000 0.471 119 I N 5.706 126.267 120.570 -0.016 0.000 2.441 119 I HA 0.556 4.983 4.170 0.428 0.000 0.295 119 I C -0.203 175.920 176.117 0.010 0.000 0.994 119 I CA -0.351 60.953 61.300 0.008 0.000 1.144 119 I CB 1.743 39.766 38.000 0.039 0.000 1.314 119 I HN 0.558 nan 8.210 nan 0.000 0.445 120 M N 6.918 126.521 119.600 0.004 0.000 2.259 120 M HA 0.442 5.178 4.480 0.428 0.000 0.304 120 M C -1.857 174.482 176.300 0.066 0.000 1.019 120 M CA -0.937 54.371 55.300 0.014 0.000 0.922 120 M CB 2.080 34.637 32.600 -0.071 0.000 1.600 120 M HN 0.478 nan 8.290 nan 0.000 0.433 121 L N 6.290 127.624 121.223 0.185 0.000 2.319 121 L HA 0.556 5.153 4.340 0.428 0.000 0.280 121 L C -1.464 175.561 176.870 0.258 0.000 1.099 121 L CA 0.055 55.087 54.840 0.320 0.000 0.828 121 L CB 1.251 43.625 42.059 0.525 0.000 1.150 121 L HN 0.554 nan 8.230 nan 0.000 0.442 122 V N 4.853 124.851 119.914 0.140 0.000 2.443 122 V HA 0.541 4.918 4.120 0.428 0.000 0.293 122 V C 0.512 176.420 176.094 -0.310 0.000 1.021 122 V CA -0.486 61.750 62.300 -0.107 0.000 0.848 122 V CB 1.433 33.146 31.823 -0.185 0.000 0.998 122 V HN 0.897 nan 8.190 nan 0.000 0.424 123 G N 3.049 111.569 108.800 -0.466 0.000 2.457 123 G HA2 0.340 4.557 3.960 0.428 0.000 0.316 123 G HA3 0.340 4.557 3.960 0.428 0.000 0.316 123 G C -0.244 174.351 174.900 -0.507 0.000 1.030 123 G CA -0.266 44.251 45.100 -0.971 0.000 1.073 123 G HN 0.623 nan 8.290 nan 0.000 0.430 124 N N 1.321 119.761 118.700 -0.434 0.000 2.463 124 N HA 0.271 5.268 4.740 0.428 0.000 0.270 124 N C 0.611 176.041 175.510 -0.134 0.000 1.205 124 N CA -0.379 52.544 53.050 -0.210 0.000 0.974 124 N CB 0.415 38.824 38.487 -0.130 0.000 1.197 124 N HN 0.504 nan 8.380 nan 0.000 0.504 125 K N -0.853 119.504 120.400 -0.072 0.000 3.200 125 K HA -0.152 4.425 4.320 0.428 0.000 0.272 125 K C 0.432 177.011 176.600 -0.034 0.000 1.150 125 K CA 0.721 56.989 56.287 -0.032 0.000 0.801 125 K CB -2.400 30.103 32.500 0.006 0.000 1.269 125 K HN 0.658 nan 8.250 nan 0.000 0.500 126 S N 0.288 115.954 115.700 -0.057 0.000 2.469 126 S HA -0.173 4.554 4.470 0.428 0.000 0.238 126 S C 1.429 176.016 174.600 -0.021 0.000 0.998 126 S CA 1.319 59.495 58.200 -0.040 0.000 0.957 126 S CB -0.187 62.978 63.200 -0.058 0.000 0.764 126 S HN 0.529 nan 8.310 nan 0.000 0.514 127 D N 1.566 121.947 120.400 -0.032 0.000 2.348 127 D HA -0.075 4.822 4.640 0.428 0.000 0.216 127 D C 1.314 177.619 176.300 0.009 0.000 0.970 127 D CA 0.494 54.479 54.000 -0.024 0.000 0.889 127 D CB -0.265 40.503 40.800 -0.054 0.000 0.912 127 D HN 0.471 nan 8.370 nan 0.000 0.524 128 L N 1.056 122.293 121.223 0.023 0.000 2.791 128 L HA 0.237 4.834 4.340 0.428 0.000 0.239 128 L C 2.259 179.170 176.870 0.068 0.000 1.203 128 L CA -0.352 54.521 54.840 0.054 0.000 1.002 128 L CB -0.038 42.053 42.059 0.054 0.000 1.295 128 L HN -0.049 nan 8.230 nan 0.000 0.504 129 R N -1.053 119.481 120.500 0.057 0.000 2.211 129 R HA -0.269 4.328 4.340 0.428 0.000 0.240 129 R C 1.869 178.211 176.300 0.070 0.000 1.144 129 R CA 1.854 57.986 56.100 0.054 0.000 0.992 129 R CB -0.812 29.514 30.300 0.042 0.000 0.869 129 R HN 0.339 nan 8.270 nan 0.000 0.462 130 H N 1.002 120.078 119.070 0.010 0.000 2.456 130 H HA 0.041 4.853 4.556 0.427 0.000 0.296 130 H C 1.065 176.402 175.328 0.015 0.000 1.079 130 H CA 1.388 57.442 56.048 0.011 0.000 1.322 130 H CB 0.170 29.938 29.762 0.009 0.000 1.388 130 H HN 0.234 nan 8.280 nan 0.000 0.538 131 L N 0.664 121.894 121.223 0.012 0.000 2.965 131 L HA 0.223 4.820 4.340 0.428 0.000 0.254 131 L C 0.608 177.477 176.870 -0.000 0.000 1.220 131 L CA -0.365 54.462 54.840 -0.021 0.000 1.023 131 L CB 0.135 42.227 42.059 0.055 0.000 1.355 131 L HN 0.063 nan 8.230 nan 0.000 0.545 132 R N 1.134 121.633 120.500 -0.002 0.000 2.566 132 R HA 0.039 4.636 4.340 0.428 0.000 0.273 132 R C 0.812 177.124 176.300 0.020 0.000 0.981 132 R CA 0.895 57.007 56.100 0.021 0.000 1.091 132 R CB 0.786 31.096 30.300 0.017 0.000 0.924 132 R HN 0.295 nan 8.270 nan 0.000 0.411 133 A N 4.345 127.199 122.820 0.057 0.000 2.312 133 A HA 0.207 4.784 4.320 0.428 0.000 0.215 133 A C -0.398 177.246 177.584 0.100 0.000 1.256 133 A CA -0.132 51.947 52.037 0.070 0.000 0.966 133 A CB 0.818 19.890 19.000 0.120 0.000 1.053 133 A HN 0.391 nan 8.150 nan 0.000 0.510 134 V N 3.313 123.274 119.914 0.078 0.000 2.325 134 V HA 0.312 4.689 4.120 0.428 0.000 0.280 134 V C -2.659 173.404 176.094 -0.052 0.000 1.016 134 V CA -1.987 60.296 62.300 -0.029 0.000 0.818 134 V CB 1.202 32.934 31.823 -0.152 0.000 1.019 134 V HN 0.278 nan 8.190 nan 0.000 0.434 135 P HA 0.060 nan 4.420 nan 0.000 0.264 135 P C 1.057 178.331 177.300 -0.042 0.000 1.193 135 P CA 0.258 63.334 63.100 -0.039 0.000 0.763 135 P CB 0.955 32.630 31.700 -0.042 0.000 0.810 136 T N 1.540 116.118 114.554 0.040 0.000 2.685 136 T HA -0.173 4.434 4.350 0.428 0.000 0.268 136 T C 1.168 175.872 174.700 0.006 0.000 1.034 136 T CA 1.790 63.961 62.100 0.119 0.000 1.149 136 T CB -0.509 68.463 68.868 0.173 0.000 0.860 136 T HN 0.484 nan 8.240 nan 0.000 0.449 137 D N 0.556 120.951 120.400 -0.009 0.000 2.144 137 D HA -0.081 4.816 4.640 0.428 0.000 0.199 137 D C 2.127 178.380 176.300 -0.078 0.000 0.984 137 D CA 0.896 54.876 54.000 -0.034 0.000 0.834 137 D CB -0.275 40.519 40.800 -0.009 0.000 0.955 137 D HN 0.552 nan 8.370 nan 0.000 0.465 138 E N 0.473 120.617 120.200 -0.093 0.000 2.047 138 E HA -0.128 4.478 4.350 0.428 0.000 0.191 138 E C 2.020 178.558 176.600 -0.103 0.000 0.987 138 E CA 0.930 57.285 56.400 -0.076 0.000 0.799 138 E CB 0.066 29.712 29.700 -0.091 0.000 0.752 138 E HN 0.148 nan 8.360 nan 0.000 0.449 139 A N 1.381 124.021 122.820 -0.300 0.000 1.902 139 A HA -0.197 4.380 4.320 0.428 0.000 0.217 139 A C 2.182 179.426 177.584 -0.568 0.000 1.181 139 A CA 1.630 53.447 52.037 -0.367 0.000 0.623 139 A CB -0.559 18.180 19.000 -0.436 0.000 0.818 139 A HN 0.220 nan 8.150 nan 0.000 0.443 140 R N -0.360 119.654 120.500 -0.810 0.000 2.096 140 R HA -0.094 4.503 4.340 0.428 0.000 0.235 140 R C 2.230 178.405 176.300 -0.208 0.000 1.127 140 R CA 1.497 57.207 56.100 -0.651 0.000 0.968 140 R CB -0.401 29.736 30.300 -0.272 0.000 0.861 140 R HN 0.433 nan 8.270 nan 0.000 0.440 141 A N 0.194 122.950 122.820 -0.107 0.000 1.898 141 A HA -0.172 4.405 4.320 0.428 0.000 0.216 141 A C 1.981 179.571 177.584 0.011 0.000 1.181 141 A CA 1.209 53.231 52.037 -0.025 0.000 0.620 141 A CB -0.755 18.248 19.000 0.005 0.000 0.819 141 A HN 0.538 nan 8.150 nan 0.000 0.442 142 F N 1.033 120.935 119.950 -0.080 0.000 2.134 142 F HA -0.049 4.733 4.527 0.425 0.000 0.299 142 F C 2.483 178.257 175.800 -0.045 0.000 1.097 142 F CA 1.143 59.117 58.000 -0.042 0.000 1.264 142 F CB -0.397 38.603 39.000 0.001 0.000 1.001 142 F HN 0.251 nan 8.300 nan 0.000 0.479 143 A N 0.050 122.887 122.820 0.028 0.000 1.883 143 A HA -0.271 4.306 4.320 0.428 0.000 0.217 143 A C 2.254 179.789 177.584 -0.082 0.000 1.186 143 A CA 1.935 53.970 52.037 -0.002 0.000 0.624 143 A CB -1.149 17.899 19.000 0.081 0.000 0.822 143 A HN 0.587 nan 8.150 nan 0.000 0.444 144 E N -0.123 120.038 120.200 -0.066 0.000 2.051 144 E HA -0.214 4.392 4.350 0.428 0.000 0.192 144 E C 1.877 178.415 176.600 -0.103 0.000 0.991 144 E CA 1.351 57.717 56.400 -0.058 0.000 0.799 144 E CB -0.127 29.553 29.700 -0.033 0.000 0.748 144 E HN 0.514 nan 8.360 nan 0.000 0.449 145 K N 0.108 120.420 120.400 -0.147 0.000 2.209 145 K HA -0.081 4.495 4.320 0.428 0.000 0.204 145 K C 1.214 177.679 176.600 -0.226 0.000 1.048 145 K CA 0.788 56.973 56.287 -0.170 0.000 0.940 145 K CB -0.064 32.332 32.500 -0.174 0.000 0.729 145 K HN 0.210 nan 8.250 nan 0.000 0.451 146 N N 0.122 118.631 118.700 -0.318 0.000 2.235 146 N HA 0.016 5.013 4.740 0.428 0.000 0.209 146 N C 0.075 175.488 175.510 -0.162 0.000 1.122 146 N CA 0.368 53.239 53.050 -0.298 0.000 0.845 146 N CB 1.117 39.300 38.487 -0.506 0.000 1.004 146 N HN 0.210 nan 8.380 nan 0.000 0.499 147 G N 1.725 110.455 108.800 -0.118 0.000 2.367 147 G HA2 -0.209 4.007 3.960 0.428 0.000 0.295 147 G HA3 -0.209 4.007 3.960 0.428 0.000 0.295 147 G C -0.449 174.428 174.900 -0.040 0.000 1.019 147 G CA 0.570 45.630 45.100 -0.066 0.000 1.224 147 G HN 0.376 nan 8.290 nan 0.000 0.510 148 L N -2.798 118.414 121.223 -0.018 0.000 2.506 148 L HA 0.903 5.500 4.340 0.428 0.000 0.257 148 L C 0.131 177.042 176.870 0.069 0.000 0.964 148 L CA -1.221 53.632 54.840 0.021 0.000 0.836 148 L CB 0.929 43.010 42.059 0.037 0.000 1.384 148 L HN 0.094 nan 8.230 nan 0.000 0.410 149 S N 1.168 116.908 115.700 0.067 0.000 2.589 149 S HA 0.662 5.389 4.470 0.428 0.000 0.265 149 S C -0.702 174.018 174.600 0.200 0.000 1.342 149 S CA 0.083 58.340 58.200 0.096 0.000 1.005 149 S CB 0.362 63.581 63.200 0.032 0.000 0.909 149 S HN 0.640 nan 8.310 nan 0.000 0.555 150 F N 1.316 121.281 119.950 0.025 0.000 2.601 150 F HA 0.811 5.594 4.527 0.427 0.000 0.309 150 F C -1.032 174.782 175.800 0.022 0.000 1.089 150 F CA -0.978 57.053 58.000 0.051 0.000 0.940 150 F CB 1.005 40.060 39.000 0.093 0.000 1.273 150 F HN 0.527 nan 8.300 nan 0.000 0.450 151 I N 3.123 123.034 120.570 -1.098 0.000 2.842 151 I HA 0.266 4.692 4.170 0.428 0.000 0.296 151 I C -1.850 173.735 176.117 -0.887 0.000 1.538 151 I CA -0.361 60.420 61.300 -0.864 0.000 0.994 151 I CB 2.241 40.013 38.000 -0.379 0.000 1.372 151 I HN 0.689 nan 8.210 nan 0.000 0.478 152 E N 3.801 123.647 120.200 -0.590 0.000 2.179 152 E HA 0.544 5.150 4.350 0.428 0.000 0.275 152 E C -1.022 175.436 176.600 -0.236 0.000 0.945 152 E CA -0.582 55.597 56.400 -0.368 0.000 0.792 152 E CB 2.186 31.759 29.700 -0.212 0.000 1.125 152 E HN 0.622 nan 8.360 nan 0.000 0.397 153 T N -1.205 113.230 114.554 -0.199 0.000 2.887 153 T HA 0.564 5.171 4.350 0.428 0.000 0.292 153 T C -0.471 174.167 174.700 -0.104 0.000 1.087 153 T CA -0.919 61.102 62.100 -0.131 0.000 1.009 153 T CB 1.805 70.606 68.868 -0.112 0.000 1.203 153 T HN 0.221 nan 8.240 nan 0.000 0.518 154 S N -0.468 115.182 115.700 -0.083 0.000 2.721 154 S HA 0.579 5.306 4.470 0.428 0.000 0.264 154 S C 0.996 175.526 174.600 -0.117 0.000 1.161 154 S CA -0.149 57.992 58.200 -0.099 0.000 1.113 154 S CB 0.382 63.516 63.200 -0.111 0.000 1.079 154 S HN 1.125 nan 8.310 nan 0.000 0.479 155 A N 5.127 127.895 122.820 -0.086 0.000 2.015 155 A HA 0.050 4.627 4.320 0.428 0.000 0.219 155 A C 1.989 179.284 177.584 -0.482 0.000 1.163 155 A CA 0.931 52.931 52.037 -0.061 0.000 0.646 155 A CB -0.458 18.652 19.000 0.183 0.000 0.806 155 A HN 0.757 nan 8.150 nan 0.000 0.448 156 L N 1.346 122.108 121.223 -0.769 0.000 1.970 156 L HA -0.164 4.432 4.340 0.428 0.000 0.212 156 L C 1.540 178.005 176.870 -0.675 0.000 1.071 156 L CA 3.089 57.147 54.840 -1.304 0.000 0.751 156 L CB -1.276 40.397 42.059 -0.643 0.000 0.889 156 L HN 0.638 nan 8.230 nan 0.000 0.432 157 D N -2.100 118.091 120.400 -0.349 0.000 2.349 157 D HA 0.026 4.922 4.640 0.428 0.000 0.214 157 D C 1.255 177.471 176.300 -0.140 0.000 1.063 157 D CA 1.024 54.901 54.000 -0.205 0.000 0.847 157 D CB 0.025 40.745 40.800 -0.134 0.000 0.933 157 D HN 0.530 nan 8.370 nan 0.000 0.513 158 S N -2.547 113.068 115.700 -0.142 0.000 2.765 158 S HA -0.244 4.483 4.470 0.428 0.000 0.266 158 S C 0.431 175.010 174.600 -0.035 0.000 1.302 158 S CA 0.861 59.023 58.200 -0.064 0.000 1.274 158 S CB -2.964 60.212 63.200 -0.040 0.000 1.559 158 S HN 0.312 nan 8.310 nan 0.000 0.658 159 T N 3.960 118.481 114.554 -0.054 0.000 2.866 159 T HA 0.318 4.925 4.350 0.428 0.000 0.293 159 T C 0.960 175.638 174.700 -0.036 0.000 1.005 159 T CA 0.898 62.973 62.100 -0.042 0.000 1.162 159 T CB -0.046 68.791 68.868 -0.052 0.000 0.968 159 T HN 0.642 nan 8.240 nan 0.000 0.530 160 N N 0.995 119.681 118.700 -0.023 0.000 2.815 160 N HA -0.186 4.810 4.740 0.428 0.000 0.247 160 N C 1.157 176.670 175.510 0.005 0.000 1.030 160 N CA 0.920 53.955 53.050 -0.026 0.000 0.881 160 N CB -1.585 36.857 38.487 -0.075 0.000 1.134 160 N HN 0.456 nan 8.380 nan 0.000 0.582 161 V N 0.431 120.377 119.914 0.054 0.000 2.307 161 V HA -0.210 4.167 4.120 0.428 0.000 0.245 161 V C 2.348 178.596 176.094 0.256 0.000 1.045 161 V CA 2.401 64.794 62.300 0.156 0.000 1.024 161 V CB -0.331 31.600 31.823 0.180 0.000 0.651 161 V HN 0.331 nan 8.190 nan 0.000 0.449 162 E N 0.652 120.981 120.200 0.215 0.000 2.077 162 E HA -0.173 4.433 4.350 0.428 0.000 0.193 162 E C 2.135 178.840 176.600 0.175 0.000 0.989 162 E CA 1.597 58.153 56.400 0.260 0.000 0.800 162 E CB -0.493 29.314 29.700 0.179 0.000 0.746 162 E HN 0.510 nan 8.360 nan 0.000 0.452 163 A N 0.787 123.661 122.820 0.090 0.000 1.902 163 A HA -0.096 4.481 4.320 0.428 0.000 0.217 163 A C 2.438 180.016 177.584 -0.010 0.000 1.181 163 A CA 2.126 54.184 52.037 0.035 0.000 0.623 163 A CB -1.092 17.909 19.000 0.000 0.000 0.818 163 A HN 0.391 nan 8.150 nan 0.000 0.443 164 A N -0.877 121.913 122.820 -0.050 0.000 1.865 164 A HA -0.059 4.518 4.320 0.428 0.000 0.217 164 A C 1.977 179.394 177.584 -0.278 0.000 1.191 164 A CA 1.712 53.632 52.037 -0.195 0.000 0.623 164 A CB -0.854 17.972 19.000 -0.290 0.000 0.826 164 A HN 0.481 nan 8.150 nan 0.000 0.444 165 F N -0.449 119.329 119.950 -0.287 0.000 2.186 165 F HA -0.136 4.628 4.527 0.395 0.000 0.299 165 F C 2.597 178.287 175.800 -0.184 0.000 1.090 165 F CA 1.627 59.384 58.000 -0.405 0.000 1.307 165 F CB -0.529 37.809 39.000 -1.104 0.000 1.019 165 F HN 0.291 nan 8.300 nan 0.000 0.489 166 Q N 0.577 120.431 119.800 0.091 0.000 2.061 166 Q HA -0.170 4.427 4.340 0.428 0.000 0.204 166 Q C 1.995 178.017 176.000 0.038 0.000 0.984 166 Q CA 2.707 58.565 55.803 0.092 0.000 0.846 166 Q CB -0.876 27.918 28.738 0.092 0.000 0.902 166 Q HN 0.329 nan 8.270 nan 0.000 0.421 167 T N 0.831 115.381 114.554 -0.008 0.000 2.674 167 T HA -0.107 4.500 4.350 0.428 0.000 0.265 167 T C 1.767 176.444 174.700 -0.039 0.000 1.039 167 T CA 1.329 63.414 62.100 -0.025 0.000 1.150 167 T CB -0.416 68.422 68.868 -0.050 0.000 0.864 167 T HN 0.383 nan 8.240 nan 0.000 0.427 168 I N 0.600 121.119 120.570 -0.084 0.000 2.286 168 I HA -0.120 4.307 4.170 0.428 0.000 0.248 168 I C 2.007 178.089 176.117 -0.058 0.000 1.115 168 I CA 1.183 62.428 61.300 -0.092 0.000 1.392 168 I CB -0.061 37.844 38.000 -0.157 0.000 1.065 168 I HN 0.232 nan 8.210 nan 0.000 0.418 169 L N -0.207 121.013 121.223 -0.005 0.000 2.056 169 L HA -0.202 4.394 4.340 0.428 0.000 0.207 169 L C 2.444 179.344 176.870 0.049 0.000 1.078 169 L CA 1.620 56.492 54.840 0.052 0.000 0.749 169 L CB -0.896 41.255 42.059 0.154 0.000 0.901 169 L HN 0.209 nan 8.230 nan 0.000 0.433 170 T N -0.789 113.796 114.554 0.051 0.000 2.867 170 T HA -0.151 4.455 4.350 0.428 0.000 0.268 170 T C 1.660 176.388 174.700 0.047 0.000 1.057 170 T CA 1.126 63.272 62.100 0.076 0.000 1.136 170 T CB -0.124 68.780 68.868 0.060 0.000 0.874 170 T HN 0.413 nan 8.240 nan 0.000 0.466 171 E N 0.460 120.655 120.200 -0.008 0.000 2.208 171 E HA 0.027 4.634 4.350 0.428 0.000 0.193 171 E C 1.986 178.537 176.600 -0.082 0.000 0.988 171 E CA 0.638 57.015 56.400 -0.038 0.000 0.828 171 E CB -0.132 29.540 29.700 -0.047 0.000 0.763 171 E HN 0.515 nan 8.360 nan 0.000 0.478 172 I N 0.127 120.618 120.570 -0.132 0.000 2.400 172 I HA -0.130 4.297 4.170 0.428 0.000 0.248 172 I C 1.528 177.486 176.117 -0.265 0.000 1.109 172 I CA 0.173 61.309 61.300 -0.273 0.000 1.425 172 I CB -0.108 37.591 38.000 -0.502 0.000 1.094 172 I HN 0.051 nan 8.210 nan 0.000 0.425 173 Y N 0.000 120.130 120.300 -0.284 0.000 2.660 173 Y HA 0.000 4.806 4.550 0.427 0.000 0.201 173 Y CA 0.000 58.000 58.100 -0.167 0.000 1.940 173 Y CB 0.000 38.436 38.460 -0.040 0.000 1.050 173 Y HN 0.000 nan 8.280 nan 0.000 0.758