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 2egg_1_B DATA FIRST_RESID 21 DATA SEQUENCE HMEKVYGLIG FPVEHSLSPL MHNDAFARLG IPARYHLFSV EPGQVGAAIA DATA SEQUENCE GVRALGIAGV NVTIPHKLAV IPFLDEVDEH ARRIGAVNTI INNDGRLVGY DATA SEQUENCE NTDGLGYVQA LEEEMNITLD GKRXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXSDII YNXXXXXXXX XXXXXXXXXQ NGVGMLVYQG DATA SEQUENCE ALAFEKWTGQ WPDVNRMKQL VIEALR 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 21 H HA 0.000 nan 4.556 nan 0.000 0.296 21 H C 0.000 175.319 175.328 -0.015 0.000 0.993 21 H CA 0.000 56.044 56.048 -0.007 0.000 1.023 21 H CB 0.000 29.759 29.762 -0.005 0.000 1.292 22 M N 3.805 123.538 119.600 0.221 0.000 2.156 22 M HA 0.194 4.675 4.480 0.001 0.000 0.345 22 M C -0.194 176.256 176.300 0.250 0.000 1.398 22 M CA -0.190 55.211 55.300 0.169 0.000 1.148 22 M CB -0.014 32.594 32.600 0.013 0.000 1.663 22 M HN 0.433 nan 8.290 nan 0.000 0.464 23 E N 4.878 125.134 120.200 0.094 0.000 2.354 23 E HA 0.257 4.607 4.350 0.001 0.000 0.269 23 E C -1.003 175.566 176.600 -0.053 0.000 1.036 23 E CA -0.612 55.785 56.400 -0.004 0.000 0.876 23 E CB 0.948 30.628 29.700 -0.032 0.000 1.009 23 E HN 0.574 nan 8.360 nan 0.000 0.416 24 K N 1.245 121.571 120.400 -0.124 0.000 2.154 24 K HA 0.303 4.624 4.320 0.001 0.000 0.264 24 K C -0.606 175.832 176.600 -0.271 0.000 1.008 24 K CA -0.634 55.522 56.287 -0.218 0.000 0.937 24 K CB 1.403 33.740 32.500 -0.270 0.000 1.002 24 K HN 0.280 nan 8.250 nan 0.000 0.469 25 V N 3.108 122.803 119.914 -0.364 0.000 2.483 25 V HA 0.365 4.485 4.120 0.001 0.000 0.295 25 V C -0.969 174.799 176.094 -0.543 0.000 1.035 25 V CA -0.609 61.541 62.300 -0.250 0.000 0.896 25 V CB 0.528 32.308 31.823 -0.071 0.000 0.986 25 V HN 0.606 nan 8.190 nan 0.000 0.447 26 Y N 1.652 121.841 120.300 -0.184 0.000 2.669 26 Y HA 0.925 5.476 4.550 0.001 0.000 0.335 26 Y C 0.608 176.259 175.900 -0.415 0.000 1.116 26 Y CA -0.192 57.678 58.100 -0.382 0.000 1.081 26 Y CB 2.580 40.735 38.460 -0.508 0.000 1.297 26 Y HN 0.858 nan 8.280 nan 0.000 0.484 27 G N 0.023 108.492 108.800 -0.553 0.000 2.320 27 G HA2 0.421 4.381 3.960 0.001 0.000 0.296 27 G HA3 0.421 4.381 3.960 0.001 0.000 0.296 27 G C -2.785 171.782 174.900 -0.554 0.000 1.306 27 G CA -0.930 43.623 45.100 -0.912 0.000 0.836 27 G HN 0.526 nan 8.290 nan 0.000 0.517 28 L N 0.364 121.450 121.223 -0.228 0.000 2.313 28 L HA 0.813 5.154 4.340 0.001 0.000 0.283 28 L C -0.567 176.469 176.870 0.278 0.000 1.013 28 L CA -0.844 54.097 54.840 0.168 0.000 0.816 28 L CB 1.239 43.485 42.059 0.312 0.000 1.236 28 L HN 0.478 nan 8.230 nan 0.000 0.419 29 I N 5.235 125.990 120.570 0.309 0.000 2.336 29 I HA 0.775 4.946 4.170 0.001 0.000 0.292 29 I C 0.514 176.844 176.117 0.356 0.000 0.991 29 I CA -0.121 61.378 61.300 0.331 0.000 1.227 29 I CB 1.308 39.461 38.000 0.253 0.000 1.366 29 I HN 0.828 nan 8.210 nan 0.000 0.466 30 G N 5.366 114.401 108.800 0.392 0.000 2.430 30 G HA2 0.522 4.482 3.960 0.001 0.000 0.300 30 G HA3 0.522 4.482 3.960 0.001 0.000 0.300 30 G C -2.112 172.999 174.900 0.352 0.000 1.330 30 G CA -0.404 44.876 45.100 0.301 0.000 0.813 30 G HN 0.275 nan 8.290 nan 0.000 0.487 31 F N 2.052 121.981 119.950 -0.035 0.000 3.240 31 F HA 0.535 5.063 4.527 0.001 0.000 0.370 31 F C -2.355 173.429 175.800 -0.025 0.000 1.271 31 F CA -1.319 56.685 58.000 0.007 0.000 1.224 31 F CB 1.997 41.025 39.000 0.046 0.000 1.624 31 F HN 0.448 nan 8.300 nan 0.000 0.658 32 P HA 0.509 nan 4.420 nan 0.000 0.279 32 P C -0.105 177.181 177.300 -0.024 0.000 1.276 32 P CA -0.161 62.798 63.100 -0.235 0.000 0.801 32 P CB 2.370 33.895 31.700 -0.292 0.000 1.127 33 V N -4.072 115.840 119.914 -0.003 0.000 3.356 33 V HA 0.065 4.186 4.120 0.001 0.000 0.274 33 V C 1.928 178.030 176.094 0.014 0.000 1.631 33 V CA 0.698 63.033 62.300 0.059 0.000 1.025 33 V CB -0.830 31.067 31.823 0.122 0.000 0.840 33 V HN 0.588 nan 8.190 nan 0.000 0.419 34 E N 1.434 121.578 120.200 -0.092 0.000 2.233 34 E HA -0.311 4.040 4.350 0.001 0.000 0.199 34 E C 1.544 178.036 176.600 -0.180 0.000 1.004 34 E CA 2.382 58.673 56.400 -0.181 0.000 0.819 34 E CB -0.677 28.826 29.700 -0.328 0.000 0.738 34 E HN 0.870 nan 8.360 nan 0.000 0.478 35 H N 0.073 119.170 119.070 0.046 0.000 2.549 35 H HA 0.243 4.799 4.556 0.001 0.000 0.279 35 H C 0.261 175.636 175.328 0.080 0.000 1.018 35 H CA -0.216 55.864 56.048 0.053 0.000 1.175 35 H CB 0.768 30.554 29.762 0.039 0.000 1.485 35 H HN 0.022 nan 8.280 nan 0.000 0.543 36 S N 0.612 116.420 115.700 0.180 0.000 2.566 36 S HA -0.001 4.470 4.470 0.001 0.000 0.280 36 S C 1.054 175.737 174.600 0.138 0.000 1.343 36 S CA -0.181 58.124 58.200 0.175 0.000 1.036 36 S CB 0.479 63.789 63.200 0.183 0.000 0.866 36 S HN 0.456 nan 8.310 nan 0.000 0.526 37 L N 3.604 124.886 121.223 0.098 0.000 2.693 37 L HA 0.154 4.495 4.340 0.001 0.000 0.235 37 L C 2.168 179.020 176.870 -0.029 0.000 1.127 37 L CA -0.062 54.794 54.840 0.026 0.000 0.914 37 L CB -0.097 41.951 42.059 -0.019 0.000 1.193 37 L HN 0.596 nan 8.230 nan 0.000 0.502 38 S N 1.130 116.835 115.700 0.009 0.000 2.383 38 S HA -0.089 4.382 4.470 0.001 0.000 0.229 38 S C -0.665 173.821 174.600 -0.189 0.000 1.030 38 S CA 1.444 59.612 58.200 -0.054 0.000 1.002 38 S CB -0.653 62.542 63.200 -0.009 0.000 0.829 38 S HN 0.290 nan 8.310 nan 0.000 0.467 39 P HA -0.059 nan 4.420 nan 0.000 0.216 39 P C 1.627 178.912 177.300 -0.025 0.000 1.153 39 P CA 0.569 63.678 63.100 0.015 0.000 0.848 39 P CB -0.048 31.742 31.700 0.151 0.000 0.787 40 L N -0.028 121.173 121.223 -0.035 0.000 1.990 40 L HA -0.207 4.134 4.340 0.001 0.000 0.213 40 L C 2.347 179.142 176.870 -0.125 0.000 1.072 40 L CA 2.249 57.055 54.840 -0.058 0.000 0.755 40 L CB -1.375 40.651 42.059 -0.055 0.000 0.889 40 L HN -0.064 nan 8.230 nan 0.000 0.432 41 M N -2.784 116.689 119.600 -0.212 0.000 2.156 41 M HA -0.143 4.338 4.480 0.001 0.000 0.264 41 M C 2.179 178.224 176.300 -0.426 0.000 1.067 41 M CA 1.950 57.045 55.300 -0.341 0.000 1.131 41 M CB -1.175 31.159 32.600 -0.444 0.000 1.368 41 M HN 0.224 nan 8.290 nan 0.000 0.416 42 H N 1.230 120.078 119.070 -0.371 0.000 2.357 42 H HA 0.011 4.568 4.556 0.001 0.000 0.301 42 H C 1.960 177.092 175.328 -0.327 0.000 1.082 42 H CA 2.094 57.890 56.048 -0.419 0.000 1.342 42 H CB -0.274 29.169 29.762 -0.532 0.000 1.389 42 H HN 0.481 nan 8.280 nan 0.000 0.511 43 N N 0.413 119.139 118.700 0.042 0.000 2.188 43 N HA -0.151 4.590 4.740 0.001 0.000 0.184 43 N C 1.560 177.133 175.510 0.106 0.000 1.018 43 N CA 1.466 54.637 53.050 0.203 0.000 0.858 43 N CB -0.296 38.284 38.487 0.155 0.000 0.989 43 N HN 0.493 nan 8.380 nan 0.000 0.426 44 D N 0.328 120.713 120.400 -0.026 0.000 2.144 44 D HA 0.015 4.656 4.640 0.001 0.000 0.200 44 D C 1.777 178.024 176.300 -0.088 0.000 0.978 44 D CA 1.050 55.017 54.000 -0.055 0.000 0.833 44 D CB 0.062 40.797 40.800 -0.109 0.000 0.961 44 D HN 0.210 nan 8.370 nan 0.000 0.470 45 A N -0.582 122.118 122.820 -0.200 0.000 1.929 45 A HA -0.037 4.283 4.320 0.001 0.000 0.216 45 A C 2.067 179.647 177.584 -0.007 0.000 1.176 45 A CA 0.725 52.571 52.037 -0.318 0.000 0.628 45 A CB -1.053 17.473 19.000 -0.791 0.000 0.816 45 A HN 0.377 nan 8.150 nan 0.000 0.444 46 F N 0.153 120.244 119.950 0.234 0.000 2.102 46 F HA -0.183 4.345 4.527 0.001 0.000 0.298 46 F C 2.899 178.769 175.800 0.116 0.000 1.105 46 F CA 0.786 58.936 58.000 0.250 0.000 1.239 46 F CB -0.177 38.925 39.000 0.170 0.000 0.991 46 F HN 0.300 nan 8.300 nan 0.000 0.474 47 A N 0.283 123.265 122.820 0.270 0.000 1.877 47 A HA -0.251 4.070 4.320 0.001 0.000 0.216 47 A C 2.129 179.765 177.584 0.088 0.000 1.186 47 A CA 1.849 53.971 52.037 0.141 0.000 0.620 47 A CB -0.905 18.152 19.000 0.095 0.000 0.822 47 A HN 0.358 nan 8.150 nan 0.000 0.443 48 R N -0.394 120.136 120.500 0.049 0.000 2.127 48 R HA -0.050 4.291 4.340 0.001 0.000 0.238 48 R C 1.057 177.374 176.300 0.028 0.000 1.134 48 R CA 1.561 57.664 56.100 0.005 0.000 0.975 48 R CB -0.305 29.959 30.300 -0.061 0.000 0.865 48 R HN 0.506 nan 8.270 nan 0.000 0.447 49 L N -0.095 121.175 121.223 0.078 0.000 2.700 49 L HA 0.303 4.644 4.340 0.001 0.000 0.234 49 L C 0.789 177.726 176.870 0.112 0.000 1.156 49 L CA 0.207 55.107 54.840 0.100 0.000 0.946 49 L CB 0.671 42.823 42.059 0.155 0.000 1.216 49 L HN 0.490 nan 8.230 nan 0.000 0.493 50 G N 1.513 110.372 108.800 0.098 0.000 2.273 50 G HA2 -0.296 3.664 3.960 0.001 0.000 0.280 50 G HA3 -0.296 3.664 3.960 0.001 0.000 0.280 50 G C 0.105 175.042 174.900 0.062 0.000 1.047 50 G CA 0.043 45.185 45.100 0.069 0.000 0.869 50 G HN 0.370 nan 8.290 nan 0.000 0.502 51 I N 1.943 122.584 120.570 0.118 0.000 2.304 51 I HA 0.233 4.403 4.170 0.001 0.000 0.291 51 I C -1.560 174.518 176.117 -0.065 0.000 1.018 51 I CA -2.296 59.041 61.300 0.061 0.000 1.260 51 I CB 1.511 39.639 38.000 0.215 0.000 1.390 51 I HN -0.058 nan 8.210 nan 0.000 0.475 52 P HA 0.249 nan 4.420 nan 0.000 0.266 52 P C -0.717 176.440 177.300 -0.239 0.000 1.419 52 P CA 0.261 63.251 63.100 -0.184 0.000 1.112 52 P CB 0.473 31.996 31.700 -0.295 0.000 1.438 53 A N 3.107 125.734 122.820 -0.320 0.000 2.566 53 A HA 0.761 5.082 4.320 0.001 0.000 0.290 53 A C -1.283 176.066 177.584 -0.391 0.000 1.071 53 A CA -0.811 50.947 52.037 -0.464 0.000 0.658 53 A CB 1.591 20.060 19.000 -0.885 0.000 1.285 53 A HN 0.432 nan 8.150 nan 0.000 0.427 54 R N -0.326 120.055 120.500 -0.198 0.000 2.626 54 R HA 0.562 4.903 4.340 0.001 0.000 0.274 54 R C -2.204 174.139 176.300 0.073 0.000 1.031 54 R CA -0.513 55.581 56.100 -0.010 0.000 0.898 54 R CB 1.597 31.856 30.300 -0.069 0.000 1.222 54 R HN 0.890 nan 8.270 nan 0.000 0.455 55 Y N 3.822 124.129 120.300 0.012 0.000 2.328 55 Y HA 0.409 4.960 4.550 0.001 0.000 0.337 55 Y C -0.596 175.111 175.900 -0.321 0.000 1.008 55 Y CA -0.136 57.968 58.100 0.008 0.000 1.129 55 Y CB 0.750 39.300 38.460 0.149 0.000 1.185 55 Y HN 0.559 nan 8.280 nan 0.000 0.476 56 H N 5.232 124.163 119.070 -0.233 0.000 2.754 56 H HA 0.508 5.065 4.556 0.001 0.000 0.352 56 H C -1.103 173.859 175.328 -0.610 0.000 1.213 56 H CA -0.913 54.902 56.048 -0.388 0.000 1.244 56 H CB 1.917 31.331 29.762 -0.579 0.000 1.843 56 H HN 0.608 nan 8.280 nan 0.000 0.587 57 L N 1.810 122.794 121.223 -0.398 0.000 2.305 57 L HA 0.330 4.670 4.340 0.001 0.000 0.284 57 L C -0.914 175.697 176.870 -0.432 0.000 1.013 57 L CA -0.386 54.276 54.840 -0.296 0.000 0.819 57 L CB 0.715 42.746 42.059 -0.046 0.000 1.227 57 L HN 0.319 nan 8.230 nan 0.000 0.417 58 F N 1.356 121.354 119.950 0.080 0.000 2.366 58 F HA 0.223 4.750 4.527 0.001 0.000 0.366 58 F C 0.699 176.570 175.800 0.118 0.000 1.096 58 F CA -0.597 57.443 58.000 0.066 0.000 1.060 58 F CB 1.832 40.847 39.000 0.025 0.000 1.282 58 F HN 0.358 nan 8.300 nan 0.000 0.450 59 S N 3.610 119.484 115.700 0.289 0.000 2.423 59 S HA 0.388 4.859 4.470 0.001 0.000 0.302 59 S C -0.427 174.355 174.600 0.304 0.000 1.143 59 S CA -0.461 57.939 58.200 0.334 0.000 1.080 59 S CB -0.108 63.272 63.200 0.301 0.000 1.081 59 S HN 0.356 nan 8.310 nan 0.000 0.522 60 V N 6.643 126.741 119.914 0.307 0.000 2.347 60 V HA 0.327 4.448 4.120 0.001 0.000 0.280 60 V C 0.419 176.449 176.094 -0.106 0.000 1.021 60 V CA -0.792 61.558 62.300 0.084 0.000 0.847 60 V CB 1.267 33.090 31.823 0.000 0.000 0.990 60 V HN 0.803 nan 8.190 nan 0.000 0.444 61 E N 5.771 125.728 120.200 -0.405 0.000 2.398 61 E HA 0.188 4.539 4.350 0.001 0.000 0.263 61 E C -2.370 174.015 176.600 -0.359 0.000 1.046 61 E CA -1.521 54.425 56.400 -0.756 0.000 0.908 61 E CB 0.679 30.064 29.700 -0.524 0.000 0.963 61 E HN 0.459 nan 8.360 nan 0.000 0.431 62 P HA 0.000 nan 4.420 nan 0.000 0.268 62 P C 0.499 177.743 177.300 -0.095 0.000 1.205 62 P CA 0.734 63.821 63.100 -0.021 0.000 0.771 62 P CB 0.657 32.391 31.700 0.056 0.000 0.858 63 G N 2.397 111.147 108.800 -0.083 0.000 2.259 63 G HA2 -0.245 3.716 3.960 0.001 0.000 0.217 63 G HA3 -0.245 3.716 3.960 0.001 0.000 0.217 63 G C 0.665 175.484 174.900 -0.134 0.000 1.001 63 G CA -0.197 44.854 45.100 -0.081 0.000 0.627 63 G HN 0.560 nan 8.290 nan 0.000 0.501 64 Q N 0.101 119.788 119.800 -0.189 0.000 2.194 64 Q HA 0.445 4.786 4.340 0.001 0.000 0.214 64 Q C 2.111 177.935 176.000 -0.294 0.000 0.838 64 Q CA 0.362 56.033 55.803 -0.220 0.000 0.972 64 Q CB 1.120 29.744 28.738 -0.191 0.000 1.131 64 Q HN 0.403 nan 8.270 nan 0.000 0.498 65 V N 0.435 120.151 119.914 -0.329 0.000 2.343 65 V HA -0.197 3.924 4.120 0.001 0.000 0.247 65 V C 2.219 178.005 176.094 -0.513 0.000 1.051 65 V CA 2.306 64.381 62.300 -0.376 0.000 1.036 65 V CB -0.854 30.799 31.823 -0.283 0.000 0.654 65 V HN 0.542 nan 8.190 nan 0.000 0.451 66 G N -0.345 107.975 108.800 -0.801 0.000 2.418 66 G HA2 -0.202 3.759 3.960 0.001 0.000 0.217 66 G HA3 -0.202 3.759 3.960 0.001 0.000 0.217 66 G C 1.723 176.161 174.900 -0.770 0.000 1.158 66 G CA 1.030 45.202 45.100 -1.547 0.000 0.771 66 G HN 0.613 nan 8.290 nan 0.000 0.545 67 A N 0.870 123.410 122.820 -0.467 0.000 1.968 67 A HA 0.427 4.748 4.320 0.001 0.000 0.217 67 A C 2.750 180.168 177.584 -0.277 0.000 1.169 67 A CA 1.865 53.718 52.037 -0.308 0.000 0.638 67 A CB -0.546 18.318 19.000 -0.227 0.000 0.812 67 A HN 0.676 nan 8.150 nan 0.000 0.446 68 A N 0.157 122.802 122.820 -0.292 0.000 1.898 68 A HA -0.027 4.294 4.320 0.001 0.000 0.216 68 A C 1.959 179.400 177.584 -0.239 0.000 1.181 68 A CA 1.574 53.457 52.037 -0.256 0.000 0.620 68 A CB -0.422 18.436 19.000 -0.236 0.000 0.819 68 A HN 0.381 nan 8.150 nan 0.000 0.442 69 I N -0.006 120.424 120.570 -0.233 0.000 2.252 69 I HA -0.170 4.001 4.170 0.001 0.000 0.245 69 I C 2.878 178.913 176.117 -0.137 0.000 1.102 69 I CA 1.343 62.557 61.300 -0.143 0.000 1.385 69 I CB -1.631 36.340 38.000 -0.049 0.000 1.064 69 I HN 0.348 nan 8.210 nan 0.000 0.414 70 A N 0.926 123.637 122.820 -0.182 0.000 1.969 70 A HA -0.047 4.274 4.320 0.001 0.000 0.218 70 A C 2.483 179.984 177.584 -0.138 0.000 1.169 70 A CA 1.643 53.599 52.037 -0.136 0.000 0.635 70 A CB -1.200 17.708 19.000 -0.153 0.000 0.810 70 A HN 0.425 nan 8.150 nan 0.000 0.445 71 G N -0.578 108.118 108.800 -0.174 0.000 2.408 71 G HA2 -0.075 3.886 3.960 0.001 0.000 0.217 71 G HA3 -0.075 3.886 3.960 0.001 0.000 0.217 71 G C 1.494 176.281 174.900 -0.189 0.000 1.150 71 G CA 1.105 46.098 45.100 -0.179 0.000 0.776 71 G HN 0.285 nan 8.290 nan 0.000 0.542 72 V N 0.721 120.515 119.914 -0.201 0.000 2.287 72 V HA -0.204 3.917 4.120 0.001 0.000 0.248 72 V C 2.806 178.811 176.094 -0.149 0.000 1.053 72 V CA 2.313 64.493 62.300 -0.201 0.000 1.027 72 V CB -0.468 31.252 31.823 -0.171 0.000 0.646 72 V HN 0.432 nan 8.190 nan 0.000 0.447 73 R N 0.166 120.601 120.500 -0.110 0.000 2.070 73 R HA -0.163 4.178 4.340 0.001 0.000 0.233 73 R C 2.298 178.546 176.300 -0.087 0.000 1.137 73 R CA 1.814 57.865 56.100 -0.082 0.000 0.945 73 R CB -0.519 29.748 30.300 -0.054 0.000 0.845 73 R HN 0.466 nan 8.270 nan 0.000 0.430 74 A N 0.821 123.586 122.820 -0.092 0.000 1.972 74 A HA -0.089 4.231 4.320 0.001 0.000 0.219 74 A C 2.089 179.617 177.584 -0.093 0.000 1.169 74 A CA 1.142 53.128 52.037 -0.085 0.000 0.635 74 A CB -0.337 18.611 19.000 -0.086 0.000 0.810 74 A HN 0.383 nan 8.150 nan 0.000 0.446 75 L N -1.375 119.779 121.223 -0.116 0.000 2.558 75 L HA 0.198 4.539 4.340 0.001 0.000 0.225 75 L C 1.592 178.390 176.870 -0.119 0.000 1.128 75 L CA 0.487 55.256 54.840 -0.118 0.000 0.868 75 L CB -0.145 41.827 42.059 -0.145 0.000 1.006 75 L HN 0.564 nan 8.230 nan 0.000 0.454 76 G N 1.151 109.878 108.800 -0.122 0.000 2.176 76 G HA2 -0.290 3.671 3.960 0.001 0.000 0.252 76 G HA3 -0.290 3.671 3.960 0.001 0.000 0.252 76 G C 0.228 175.023 174.900 -0.174 0.000 1.024 76 G CA -0.223 44.802 45.100 -0.125 0.000 0.755 76 G HN 0.283 nan 8.290 nan 0.000 0.507 77 I N 0.629 121.077 120.570 -0.203 0.000 2.618 77 I HA 0.245 4.416 4.170 0.001 0.000 0.284 77 I C 1.967 177.876 176.117 -0.347 0.000 1.146 77 I CA 0.394 61.529 61.300 -0.275 0.000 1.425 77 I CB 0.981 38.819 38.000 -0.271 0.000 1.383 77 I HN 0.261 nan 8.210 nan 0.000 0.562 78 A N 5.280 127.757 122.820 -0.572 0.000 1.902 78 A HA 0.176 4.497 4.320 0.001 0.000 0.217 78 A C 1.095 178.336 177.584 -0.572 0.000 1.181 78 A CA 1.559 53.183 52.037 -0.690 0.000 0.623 78 A CB -0.393 17.857 19.000 -1.249 0.000 0.818 78 A HN 0.918 nan 8.150 nan 0.000 0.443 79 G N -2.725 105.672 108.800 -0.670 0.000 2.411 79 G HA2 0.552 4.512 3.960 0.001 0.000 0.295 79 G HA3 0.552 4.512 3.960 0.001 0.000 0.295 79 G C -1.143 173.611 174.900 -0.243 0.000 1.542 79 G CA 0.064 44.959 45.100 -0.341 0.000 0.814 79 G HN 1.400 nan 8.290 nan 0.000 0.557 80 V N -1.855 118.141 119.914 0.137 0.000 3.049 80 V HA 0.761 4.881 4.120 0.001 0.000 0.309 80 V C -0.413 175.976 176.094 0.493 0.000 1.148 80 V CA -1.437 60.994 62.300 0.218 0.000 0.990 80 V CB 1.594 33.500 31.823 0.139 0.000 1.039 80 V HN 0.804 nan 8.190 nan 0.000 0.430 81 N N 0.566 119.555 118.700 0.481 0.000 2.476 81 N HA 0.796 5.536 4.740 0.001 0.000 0.275 81 N C -1.240 174.468 175.510 0.329 0.000 1.190 81 N CA -0.684 52.636 53.050 0.451 0.000 0.977 81 N CB 1.971 40.747 38.487 0.481 0.000 1.200 81 N HN 0.681 nan 8.380 nan 0.000 0.515 82 V N 0.531 120.615 119.914 0.284 0.000 2.525 82 V HA 0.370 4.490 4.120 0.001 0.000 0.299 82 V C 0.069 176.296 176.094 0.222 0.000 1.034 82 V CA -0.638 61.815 62.300 0.255 0.000 0.863 82 V CB 1.315 33.279 31.823 0.235 0.000 0.999 82 V HN 0.690 nan 8.190 nan 0.000 0.423 83 T N 3.984 118.664 114.554 0.211 0.000 2.870 83 T HA 0.659 5.009 4.350 0.001 0.000 0.277 83 T C 0.142 174.897 174.700 0.092 0.000 1.000 83 T CA -0.702 61.493 62.100 0.158 0.000 0.982 83 T CB 1.049 70.016 68.868 0.165 0.000 1.249 83 T HN 0.424 nan 8.240 nan 0.000 0.589 84 I N 3.350 123.951 120.570 0.053 0.000 2.845 84 I HA 0.122 4.292 4.170 0.001 0.000 0.296 84 I C -1.529 174.508 176.117 -0.133 0.000 1.216 84 I CA -0.666 60.625 61.300 -0.015 0.000 1.438 84 I CB 0.687 38.690 38.000 0.005 0.000 1.342 84 I HN 0.508 nan 8.210 nan 0.000 0.577 85 P HA 0.208 nan 4.420 nan 0.000 0.269 85 P C -0.153 177.081 177.300 -0.110 0.000 1.857 85 P CA -0.051 62.953 63.100 -0.160 0.000 1.213 85 P CB 0.304 31.959 31.700 -0.075 0.000 1.702 86 H N -0.581 118.559 119.070 0.117 0.000 2.755 86 H HA 0.263 4.820 4.556 0.001 0.000 0.273 86 H C 1.485 176.875 175.328 0.103 0.000 1.055 86 H CA -0.192 55.922 56.048 0.109 0.000 1.191 86 H CB 0.355 30.187 29.762 0.117 0.000 1.536 86 H HN 0.209 nan 8.280 nan 0.000 0.529 87 K N 0.673 121.183 120.400 0.182 0.000 2.127 87 K HA -0.131 4.189 4.320 0.001 0.000 0.208 87 K C 1.885 178.550 176.600 0.108 0.000 1.047 87 K CA 1.076 57.446 56.287 0.139 0.000 0.927 87 K CB 0.259 32.820 32.500 0.102 0.000 0.716 87 K HN 0.213 nan 8.250 nan 0.000 0.450 88 L N -0.108 121.174 121.223 0.098 0.000 2.168 88 L HA -0.004 4.337 4.340 0.001 0.000 0.203 88 L C 2.368 179.277 176.870 0.065 0.000 1.078 88 L CA 0.702 55.579 54.840 0.062 0.000 0.780 88 L CB -0.297 41.791 42.059 0.048 0.000 0.939 88 L HN 0.122 nan 8.230 nan 0.000 0.451 89 A N -0.043 122.848 122.820 0.119 0.000 1.948 89 A HA -0.234 4.087 4.320 0.001 0.000 0.220 89 A C 2.141 179.818 177.584 0.156 0.000 1.177 89 A CA 2.167 54.287 52.037 0.138 0.000 0.636 89 A CB -1.100 18.024 19.000 0.208 0.000 0.815 89 A HN 0.469 nan 8.150 nan 0.000 0.449 90 V N -1.988 118.030 119.914 0.174 0.000 2.759 90 V HA -0.158 3.962 4.120 0.001 0.000 0.256 90 V C 2.084 178.235 176.094 0.095 0.000 1.080 90 V CA 1.548 63.983 62.300 0.225 0.000 1.101 90 V CB -0.975 30.956 31.823 0.179 0.000 0.698 90 V HN 0.510 nan 8.190 nan 0.000 0.477 91 I N 0.891 121.453 120.570 -0.014 0.000 2.118 91 I HA -0.163 4.008 4.170 0.001 0.000 0.241 91 I C 0.131 176.127 176.117 -0.201 0.000 1.070 91 I CA 2.105 63.355 61.300 -0.082 0.000 1.327 91 I CB -1.692 36.264 38.000 -0.073 0.000 1.034 91 I HN 0.384 nan 8.210 nan 0.000 0.405 92 P HA -0.130 nan 4.420 nan 0.000 0.225 92 P C 1.054 177.995 177.300 -0.598 0.000 1.148 92 P CA 1.334 64.090 63.100 -0.572 0.000 0.779 92 P CB -0.083 31.131 31.700 -0.810 0.000 0.780 93 F N -1.919 118.019 119.950 -0.022 0.000 2.727 93 F HA 0.201 4.729 4.527 0.001 0.000 0.302 93 F C 1.134 176.920 175.800 -0.024 0.000 1.097 93 F CA -0.332 57.651 58.000 -0.027 0.000 1.330 93 F CB -0.672 38.306 39.000 -0.038 0.000 1.084 93 F HN -0.207 nan 8.300 nan 0.000 0.578 94 L N 0.378 121.638 121.223 0.062 0.000 2.399 94 L HA 0.250 4.590 4.340 0.001 0.000 0.265 94 L C 0.999 177.875 176.870 0.010 0.000 1.089 94 L CA -0.431 54.433 54.840 0.040 0.000 0.802 94 L CB 0.809 42.876 42.059 0.013 0.000 1.180 94 L HN -0.028 nan 8.230 nan 0.000 0.454 95 D N 0.250 120.655 120.400 0.009 0.000 2.354 95 D HA 0.026 4.666 4.640 0.001 0.000 0.209 95 D C 0.251 176.542 176.300 -0.014 0.000 1.015 95 D CA 0.815 54.816 54.000 0.001 0.000 0.867 95 D CB 0.968 41.775 40.800 0.011 0.000 0.933 95 D HN 0.513 nan 8.370 nan 0.000 0.520 96 E N 0.264 120.445 120.200 -0.032 0.000 2.381 96 E HA 0.293 4.644 4.350 0.001 0.000 0.286 96 E C -1.949 174.587 176.600 -0.105 0.000 0.960 96 E CA -0.437 55.930 56.400 -0.055 0.000 0.793 96 E CB 2.279 31.952 29.700 -0.045 0.000 1.225 96 E HN -0.290 nan 8.360 nan 0.000 0.420 97 V N 2.866 122.715 119.914 -0.107 0.000 2.588 97 V HA 0.228 4.349 4.120 0.001 0.000 0.304 97 V C -0.367 175.646 176.094 -0.135 0.000 1.042 97 V CA -0.914 61.302 62.300 -0.141 0.000 0.877 97 V CB 1.785 33.557 31.823 -0.085 0.000 0.996 97 V HN 0.826 nan 8.190 nan 0.000 0.425 98 D N 2.305 122.582 120.400 -0.205 0.000 2.455 98 D HA -0.003 4.638 4.640 0.001 0.000 0.241 98 D C 1.260 177.580 176.300 0.033 0.000 1.138 98 D CA 0.478 54.441 54.000 -0.061 0.000 0.877 98 D CB 1.009 41.838 40.800 0.048 0.000 1.187 98 D HN 0.760 nan 8.370 nan 0.000 0.451 99 E N 2.497 122.739 120.200 0.069 0.000 2.147 99 E HA -0.357 3.993 4.350 0.001 0.000 0.199 99 E C 1.463 178.133 176.600 0.117 0.000 1.005 99 E CA 1.198 57.643 56.400 0.075 0.000 0.810 99 E CB -0.048 29.699 29.700 0.078 0.000 0.736 99 E HN 0.725 nan 8.360 nan 0.000 0.460 100 H N -0.716 118.388 119.070 0.056 0.000 2.321 100 H HA -0.096 4.461 4.556 0.001 0.000 0.300 100 H C 1.942 177.303 175.328 0.056 0.000 1.087 100 H CA 1.371 57.456 56.048 0.062 0.000 1.319 100 H CB 0.037 29.853 29.762 0.089 0.000 1.379 100 H HN 0.286 nan 8.280 nan 0.000 0.501 101 A N 1.430 124.241 122.820 -0.015 0.000 1.933 101 A HA -0.157 4.164 4.320 0.001 0.000 0.218 101 A C 2.544 180.085 177.584 -0.071 0.000 1.175 101 A CA 1.163 53.149 52.037 -0.084 0.000 0.628 101 A CB -0.480 18.515 19.000 -0.008 0.000 0.814 101 A HN 0.429 nan 8.150 nan 0.000 0.444 102 R N -0.910 119.569 120.500 -0.035 0.000 2.088 102 R HA -0.187 4.154 4.340 0.001 0.000 0.232 102 R C 2.553 178.833 176.300 -0.034 0.000 1.136 102 R CA 1.837 57.919 56.100 -0.030 0.000 0.926 102 R CB -0.438 29.854 30.300 -0.013 0.000 0.837 102 R HN 0.612 nan 8.270 nan 0.000 0.429 103 R N 1.084 121.570 120.500 -0.023 0.000 2.112 103 R HA -0.188 4.153 4.340 0.001 0.000 0.242 103 R C 2.214 178.484 176.300 -0.050 0.000 1.137 103 R CA 1.966 58.055 56.100 -0.019 0.000 0.944 103 R CB -0.426 29.885 30.300 0.018 0.000 0.857 103 R HN 0.244 nan 8.270 nan 0.000 0.435 104 I N -0.165 120.337 120.570 -0.114 0.000 2.361 104 I HA -0.099 4.071 4.170 0.001 0.000 0.251 104 I C 1.366 177.446 176.117 -0.062 0.000 1.133 104 I CA 1.233 62.464 61.300 -0.115 0.000 1.413 104 I CB -0.384 37.494 38.000 -0.203 0.000 1.073 104 I HN 0.691 nan 8.210 nan 0.000 0.424 105 G N 1.469 110.236 108.800 -0.055 0.000 2.198 105 G HA2 -0.073 3.887 3.960 0.001 0.000 0.257 105 G HA3 -0.073 3.887 3.960 0.001 0.000 0.257 105 G C 0.029 174.918 174.900 -0.020 0.000 1.042 105 G CA 0.148 45.229 45.100 -0.032 0.000 0.791 105 G HN 0.801 nan 8.290 nan 0.000 0.502 106 A N -1.543 121.263 122.820 -0.023 0.000 2.566 106 A HA 0.841 5.161 4.320 0.001 0.000 0.297 106 A C -0.815 176.782 177.584 0.022 0.000 1.059 106 A CA -0.086 51.956 52.037 0.008 0.000 0.691 106 A CB 2.061 21.070 19.000 0.014 0.000 1.282 106 A HN 1.406 nan 8.150 nan 0.000 0.401 107 V N 2.941 122.892 119.914 0.061 0.000 2.588 107 V HA 0.453 4.573 4.120 0.001 0.000 0.304 107 V C 0.235 176.410 176.094 0.135 0.000 1.042 107 V CA -0.211 62.144 62.300 0.092 0.000 0.877 107 V CB 1.920 33.794 31.823 0.087 0.000 0.996 107 V HN 1.059 nan 8.190 nan 0.000 0.425 108 N N 1.492 120.288 118.700 0.159 0.000 2.159 108 N HA 0.092 4.833 4.740 0.001 0.000 0.217 108 N C -0.084 175.562 175.510 0.225 0.000 1.223 108 N CA -0.142 53.018 53.050 0.184 0.000 0.896 108 N CB 1.494 40.079 38.487 0.164 0.000 1.064 108 N HN 0.535 nan 8.380 nan 0.000 0.518 109 T N 1.568 116.267 114.554 0.242 0.000 2.991 109 T HA 0.549 4.900 4.350 0.001 0.000 0.303 109 T C -0.724 174.196 174.700 0.367 0.000 1.015 109 T CA -0.432 61.849 62.100 0.301 0.000 1.007 109 T CB 1.802 70.782 68.868 0.186 0.000 1.034 109 T HN 0.036 nan 8.240 nan 0.000 0.446 110 I N 3.309 124.154 120.570 0.459 0.000 2.545 110 I HA 0.605 4.776 4.170 0.001 0.000 0.292 110 I C -0.820 175.628 176.117 0.552 0.000 1.040 110 I CA -1.075 60.464 61.300 0.398 0.000 1.068 110 I CB 2.298 40.451 38.000 0.256 0.000 1.251 110 I HN 0.519 nan 8.210 nan 0.000 0.424 111 I N 5.197 126.042 120.570 0.458 0.000 2.608 111 I HA 0.417 4.588 4.170 0.001 0.000 0.295 111 I C -1.121 175.131 176.117 0.225 0.000 1.049 111 I CA -0.535 61.033 61.300 0.446 0.000 1.063 111 I CB 1.883 40.217 38.000 0.556 0.000 1.248 111 I HN 0.529 nan 8.210 nan 0.000 0.424 112 N N 6.403 125.172 118.700 0.115 0.000 2.485 112 N HA 0.277 5.017 4.740 0.001 0.000 0.243 112 N C -1.400 174.140 175.510 0.050 0.000 0.987 112 N CA -0.371 52.706 53.050 0.044 0.000 0.940 112 N CB 0.433 38.895 38.487 -0.042 0.000 1.122 112 N HN 0.486 nan 8.380 nan 0.000 0.509 113 N N 2.898 121.640 118.700 0.071 0.000 2.645 113 N HA 0.055 4.796 4.740 0.001 0.000 0.233 113 N C -0.437 175.094 175.510 0.036 0.000 1.058 113 N CA -0.150 52.940 53.050 0.067 0.000 0.942 113 N CB 0.505 39.047 38.487 0.092 0.000 1.210 113 N HN 0.546 nan 8.380 nan 0.000 0.512 114 D N 1.765 122.175 120.400 0.017 0.000 2.701 114 D HA -0.219 4.421 4.640 0.001 0.000 0.235 114 D C 1.037 177.337 176.300 -0.001 0.000 1.155 114 D CA 1.768 55.770 54.000 0.004 0.000 0.649 114 D CB -1.071 39.736 40.800 0.012 0.000 1.050 114 D HN 0.881 nan 8.370 nan 0.000 0.425 115 G N -0.480 108.316 108.800 -0.007 0.000 2.259 115 G HA2 -0.325 3.636 3.960 0.001 0.000 0.217 115 G HA3 -0.325 3.636 3.960 0.001 0.000 0.217 115 G C 0.371 175.273 174.900 0.003 0.000 1.001 115 G CA 0.231 45.326 45.100 -0.009 0.000 0.627 115 G HN 0.652 nan 8.290 nan 0.000 0.501 116 R N 0.668 121.179 120.500 0.017 0.000 2.221 116 R HA 0.594 4.935 4.340 0.001 0.000 0.327 116 R C -0.689 175.635 176.300 0.040 0.000 1.033 116 R CA -0.665 55.451 56.100 0.026 0.000 0.887 116 R CB 0.217 30.537 30.300 0.032 0.000 1.057 116 R HN 0.062 nan 8.270 nan 0.000 0.455 117 L N 5.418 126.662 121.223 0.035 0.000 2.264 117 L HA 0.347 4.687 4.340 0.001 0.000 0.289 117 L C -0.590 176.303 176.870 0.039 0.000 1.044 117 L CA -0.350 54.520 54.840 0.050 0.000 0.807 117 L CB 1.738 43.824 42.059 0.045 0.000 1.192 117 L HN 0.344 nan 8.230 nan 0.000 0.425 118 V N 2.403 122.351 119.914 0.057 0.000 2.495 118 V HA 0.777 4.897 4.120 0.001 0.000 0.298 118 V C 0.538 176.573 176.094 -0.100 0.000 1.031 118 V CA -0.766 61.507 62.300 -0.046 0.000 0.871 118 V CB 1.583 33.394 31.823 -0.020 0.000 0.988 118 V HN 0.829 nan 8.190 nan 0.000 0.432 119 G N 2.917 111.581 108.800 -0.227 0.000 2.356 119 G HA2 0.659 4.619 3.960 0.001 0.000 0.322 119 G HA3 0.659 4.619 3.960 0.001 0.000 0.322 119 G C -1.595 173.084 174.900 -0.369 0.000 1.125 119 G CA -0.178 44.831 45.100 -0.151 0.000 0.885 119 G HN 0.469 nan 8.290 nan 0.000 0.467 120 Y N 0.126 120.492 120.300 0.110 0.000 2.638 120 Y HA 0.519 5.070 4.550 0.001 0.000 0.339 120 Y C -0.046 175.915 175.900 0.101 0.000 1.084 120 Y CA -1.257 56.906 58.100 0.105 0.000 1.068 120 Y CB 2.697 41.217 38.460 0.100 0.000 1.294 120 Y HN 0.469 nan 8.280 nan 0.000 0.480 121 N N 0.291 119.172 118.700 0.301 0.000 2.540 121 N HA 0.161 4.901 4.740 0.001 0.000 0.275 121 N C -0.374 175.281 175.510 0.242 0.000 1.053 121 N CA -0.110 53.059 53.050 0.199 0.000 0.876 121 N CB 1.510 40.037 38.487 0.068 0.000 1.284 121 N HN 0.830 nan 8.380 nan 0.000 0.518 122 T N -1.021 113.647 114.554 0.189 0.000 3.105 122 T HA 0.159 4.509 4.350 0.001 0.000 0.253 122 T C 0.728 175.532 174.700 0.174 0.000 1.047 122 T CA -0.003 62.199 62.100 0.169 0.000 0.944 122 T CB 0.302 69.233 68.868 0.106 0.000 1.016 122 T HN 0.211 nan 8.240 nan 0.000 0.544 123 D N 2.161 122.663 120.400 0.170 0.000 2.097 123 D HA -0.033 4.607 4.640 0.001 0.000 0.195 123 D C 2.231 178.646 176.300 0.192 0.000 0.989 123 D CA 1.614 55.714 54.000 0.166 0.000 0.827 123 D CB -0.491 40.389 40.800 0.133 0.000 0.966 123 D HN 0.570 nan 8.370 nan 0.000 0.456 124 G N 1.389 110.312 108.800 0.206 0.000 2.505 124 G HA2 -0.223 3.737 3.960 0.001 0.000 0.214 124 G HA3 -0.223 3.737 3.960 0.001 0.000 0.214 124 G C 1.638 176.668 174.900 0.216 0.000 1.237 124 G CA 0.436 45.669 45.100 0.223 0.000 0.802 124 G HN 0.208 nan 8.290 nan 0.000 0.549 125 L N 1.732 123.065 121.223 0.183 0.000 2.089 125 L HA -0.027 4.314 4.340 0.001 0.000 0.213 125 L C 2.796 179.740 176.870 0.122 0.000 1.079 125 L CA 2.387 57.294 54.840 0.111 0.000 0.758 125 L CB -0.806 41.301 42.059 0.080 0.000 0.891 125 L HN 0.223 nan 8.230 nan 0.000 0.433 126 G N -2.063 106.840 108.800 0.172 0.000 2.402 126 G HA2 -0.365 3.596 3.960 0.001 0.000 0.216 126 G HA3 -0.365 3.596 3.960 0.001 0.000 0.216 126 G C 1.532 176.499 174.900 0.113 0.000 1.162 126 G CA 0.862 46.077 45.100 0.193 0.000 0.777 126 G HN 0.539 nan 8.290 nan 0.000 0.539 127 Y N 1.274 121.600 120.300 0.043 0.000 2.145 127 Y HA -0.115 4.435 4.550 0.001 0.000 0.286 127 Y C 2.789 178.658 175.900 -0.052 0.000 1.145 127 Y CA 1.622 59.724 58.100 0.005 0.000 1.148 127 Y CB -0.386 38.092 38.460 0.030 0.000 0.981 127 Y HN 0.033 nan 8.280 nan 0.000 0.507 128 V N 0.940 120.843 119.914 -0.018 0.000 2.233 128 V HA -0.398 3.722 4.120 0.001 0.000 0.247 128 V C 2.352 178.297 176.094 -0.249 0.000 1.050 128 V CA 2.492 64.726 62.300 -0.111 0.000 1.010 128 V CB -0.972 30.860 31.823 0.014 0.000 0.637 128 V HN 0.460 nan 8.190 nan 0.000 0.444 129 Q N -0.458 119.213 119.800 -0.216 0.000 2.112 129 Q HA -0.232 4.109 4.340 0.001 0.000 0.206 129 Q C 2.364 177.976 176.000 -0.646 0.000 0.987 129 Q CA 1.929 57.543 55.803 -0.315 0.000 0.858 129 Q CB -0.434 28.209 28.738 -0.158 0.000 0.905 129 Q HN 0.699 nan 8.270 nan 0.000 0.420 130 A N 0.431 122.729 122.820 -0.870 0.000 1.969 130 A HA -0.156 4.165 4.320 0.001 0.000 0.218 130 A C 1.957 179.213 177.584 -0.547 0.000 1.169 130 A CA 0.918 52.361 52.037 -0.990 0.000 0.635 130 A CB -0.444 18.177 19.000 -0.632 0.000 0.810 130 A HN 0.335 nan 8.150 nan 0.000 0.445 131 L N 0.964 121.869 121.223 -0.530 0.000 1.973 131 L HA -0.163 4.178 4.340 0.001 0.000 0.208 131 L C 2.479 179.187 176.870 -0.269 0.000 1.073 131 L CA 2.727 57.311 54.840 -0.427 0.000 0.746 131 L CB -0.825 40.914 42.059 -0.532 0.000 0.891 131 L HN 0.646 nan 8.230 nan 0.000 0.433 132 E N -1.241 118.814 120.200 -0.241 0.000 2.333 132 E HA -0.266 4.085 4.350 0.001 0.000 0.198 132 E C 1.723 178.237 176.600 -0.144 0.000 1.007 132 E CA 1.206 57.509 56.400 -0.160 0.000 0.845 132 E CB -0.241 29.379 29.700 -0.133 0.000 0.766 132 E HN 0.599 nan 8.360 nan 0.000 0.507 133 E N 1.611 121.699 120.200 -0.188 0.000 2.166 133 E HA -0.098 4.253 4.350 0.001 0.000 0.192 133 E C 1.892 178.438 176.600 -0.089 0.000 0.967 133 E CA 0.967 57.294 56.400 -0.122 0.000 0.840 133 E CB 0.098 29.729 29.700 -0.115 0.000 0.795 133 E HN 0.364 nan 8.360 nan 0.000 0.470 134 E N -0.827 119.297 120.200 -0.126 0.000 2.158 134 E HA -0.081 4.270 4.350 0.001 0.000 0.191 134 E C 1.307 177.866 176.600 -0.067 0.000 0.982 134 E CA 0.862 57.214 56.400 -0.079 0.000 0.823 134 E CB 0.128 29.773 29.700 -0.092 0.000 0.766 134 E HN 0.225 nan 8.360 nan 0.000 0.468 135 M N 0.068 119.617 119.600 -0.086 0.000 2.465 135 M HA 0.057 4.538 4.480 0.001 0.000 0.249 135 M C 0.485 176.753 176.300 -0.054 0.000 1.130 135 M CA 0.327 55.589 55.300 -0.064 0.000 1.067 135 M CB -0.805 31.753 32.600 -0.071 0.000 1.394 135 M HN 0.139 nan 8.290 nan 0.000 0.483 136 N N 2.378 121.041 118.700 -0.061 0.000 2.696 136 N HA -0.166 4.574 4.740 0.001 0.000 0.256 136 N C -0.790 174.691 175.510 -0.047 0.000 1.031 136 N CA 0.062 53.083 53.050 -0.050 0.000 0.730 136 N CB -0.619 37.847 38.487 -0.035 0.000 0.894 136 N HN 0.583 nan 8.380 nan 0.000 0.544 137 I N -3.410 117.126 120.570 -0.057 0.000 3.343 137 I HA 0.672 4.842 4.170 0.001 0.000 0.315 137 I C -0.631 175.455 176.117 -0.052 0.000 1.153 137 I CA -0.740 60.532 61.300 -0.047 0.000 0.952 137 I CB 2.502 40.476 38.000 -0.043 0.000 1.287 137 I HN -0.122 nan 8.210 nan 0.000 0.472 138 T N 2.238 116.767 114.554 -0.041 0.000 2.848 138 T HA 0.460 4.811 4.350 0.001 0.000 0.285 138 T C 0.979 175.662 174.700 -0.030 0.000 0.995 138 T CA -0.565 61.512 62.100 -0.039 0.000 0.970 138 T CB 1.903 70.751 68.868 -0.033 0.000 0.976 138 T HN 0.546 nan 8.240 nan 0.000 0.441 139 L N 1.043 122.249 121.223 -0.028 0.000 2.187 139 L HA -0.076 4.264 4.340 0.001 0.000 0.213 139 L C 0.521 177.386 176.870 -0.008 0.000 1.100 139 L CA 1.106 55.938 54.840 -0.013 0.000 0.765 139 L CB -0.421 41.634 42.059 -0.006 0.000 0.904 139 L HN 0.662 nan 8.230 nan 0.000 0.437 140 D N 0.644 121.036 120.400 -0.012 0.000 2.542 140 D HA 0.151 4.791 4.640 0.001 0.000 0.242 140 D C 0.903 177.198 176.300 -0.008 0.000 1.207 140 D CA 0.633 54.627 54.000 -0.009 0.000 1.172 140 D CB 0.237 41.030 40.800 -0.013 0.000 1.126 140 D HN 0.291 nan 8.370 nan 0.000 0.500 141 G N 0.714 109.512 108.800 -0.004 0.000 2.920 141 G HA2 -0.078 3.883 3.960 0.001 0.000 0.215 141 G HA3 -0.078 3.883 3.960 0.001 0.000 0.215 141 G C 0.761 175.661 174.900 0.000 0.000 1.523 141 G CA -0.513 44.585 45.100 -0.004 0.000 0.667 141 G HN 0.264 nan 8.290 nan 0.000 1.029 142 K N 0.733 121.136 120.400 0.004 0.000 2.413 142 K HA 0.316 4.637 4.320 0.001 0.000 0.204 142 K C 0.952 177.557 176.600 0.009 0.000 1.041 142 K CA -0.576 55.715 56.287 0.007 0.000 1.082 142 K CB 1.381 33.887 32.500 0.010 0.000 0.871 142 K HN 0.313 nan 8.250 nan 0.000 0.535 238 D N 1.375 121.839 120.400 0.106 0.000 2.349 238 D HA 0.384 5.024 4.640 0.001 0.000 0.232 238 D C 1.379 177.751 176.300 0.119 0.000 1.071 238 D CA -0.936 53.114 54.000 0.084 0.000 0.832 238 D CB 1.026 41.856 40.800 0.051 0.000 1.086 238 D HN 0.696 nan 8.370 nan 0.000 0.504 239 I N 1.423 122.064 120.570 0.118 0.000 3.083 239 I HA 0.065 4.236 4.170 0.001 0.000 0.273 239 I C 0.327 176.529 176.117 0.141 0.000 1.297 239 I CA 0.315 61.713 61.300 0.163 0.000 1.452 239 I CB -0.170 37.898 38.000 0.113 0.000 1.078 239 I HN 0.219 nan 8.210 nan 0.000 0.484 240 I N 1.999 122.600 120.570 0.052 0.000 2.471 240 I HA -0.029 4.141 4.170 0.001 0.000 0.286 240 I C 0.483 176.607 176.117 0.013 0.000 1.079 240 I CA -0.252 61.014 61.300 -0.055 0.000 1.398 240 I CB 0.585 38.546 38.000 -0.066 0.000 1.403 240 I HN 0.248 nan 8.210 nan 0.000 0.530 241 Y N 3.675 123.992 120.300 0.029 0.000 2.612 241 Y HA 0.515 5.066 4.550 0.001 0.000 0.250 241 Y C -0.039 175.868 175.900 0.011 0.000 1.175 241 Y CA -0.882 57.231 58.100 0.022 0.000 1.205 241 Y CB -0.070 38.406 38.460 0.026 0.000 1.201 241 Y HN 0.596 nan 8.280 nan 0.000 0.532 261 N N 0.078 118.815 118.700 0.061 0.000 2.364 261 N HA 0.335 5.075 4.740 0.001 0.000 0.264 261 N C 0.651 176.244 175.510 0.138 0.000 1.263 261 N CA 0.789 53.899 53.050 0.100 0.000 0.959 261 N CB 0.804 39.349 38.487 0.095 0.000 1.204 261 N HN 0.779 nan 8.380 nan 0.000 0.550 262 G N -0.813 108.120 108.800 0.221 0.000 2.939 262 G HA2 0.009 3.969 3.960 0.001 0.000 0.210 262 G HA3 0.009 3.969 3.960 0.001 0.000 0.210 262 G C 1.403 176.419 174.900 0.194 0.000 1.160 262 G CA -0.014 45.258 45.100 0.287 0.000 0.770 262 G HN 0.310 nan 8.290 nan 0.000 0.543 263 V N 1.984 121.956 119.914 0.096 0.000 2.231 263 V HA -0.205 3.915 4.120 0.001 0.000 0.250 263 V C 3.162 179.236 176.094 -0.033 0.000 1.058 263 V CA 2.355 64.605 62.300 -0.084 0.000 1.022 263 V CB -1.136 30.657 31.823 -0.050 0.000 0.640 263 V HN 0.391 nan 8.190 nan 0.000 0.445 264 G N -1.170 107.650 108.800 0.033 0.000 2.469 264 G HA2 -0.379 3.582 3.960 0.001 0.000 0.220 264 G HA3 -0.379 3.582 3.960 0.001 0.000 0.220 264 G C 1.633 176.627 174.900 0.156 0.000 1.136 264 G CA 1.429 46.587 45.100 0.098 0.000 0.759 264 G HN 0.482 nan 8.290 nan 0.000 0.562 265 M N -0.359 119.301 119.600 0.101 0.000 2.099 265 M HA 0.042 4.523 4.480 0.001 0.000 0.262 265 M C 2.414 178.791 176.300 0.129 0.000 1.067 265 M CA 1.319 56.709 55.300 0.151 0.000 1.124 265 M CB -0.163 32.579 32.600 0.236 0.000 1.353 265 M HN 0.237 nan 8.290 nan 0.000 0.410 266 L N 0.540 121.786 121.223 0.038 0.000 1.990 266 L HA -0.164 4.176 4.340 0.001 0.000 0.213 266 L C 2.075 178.897 176.870 -0.080 0.000 1.072 266 L CA 1.873 56.677 54.840 -0.060 0.000 0.755 266 L CB -1.035 40.812 42.059 -0.354 0.000 0.889 266 L HN 0.209 nan 8.230 nan 0.000 0.432 267 V N -1.071 118.779 119.914 -0.108 0.000 2.295 267 V HA -0.327 3.794 4.120 0.001 0.000 0.246 267 V C 2.316 178.283 176.094 -0.212 0.000 1.049 267 V CA 2.164 64.339 62.300 -0.207 0.000 1.024 267 V CB -0.943 30.747 31.823 -0.222 0.000 0.648 267 V HN 0.476 nan 8.190 nan 0.000 0.447 268 Y N 1.165 121.403 120.300 -0.104 0.000 2.242 268 Y HA -0.283 4.267 4.550 0.001 0.000 0.291 268 Y C 2.775 178.674 175.900 -0.002 0.000 1.137 268 Y CA 1.820 59.905 58.100 -0.025 0.000 1.181 268 Y CB -0.367 38.129 38.460 0.061 0.000 0.989 268 Y HN 0.470 nan 8.280 nan 0.000 0.527 269 Q N -0.546 119.344 119.800 0.150 0.000 2.119 269 Q HA -0.046 4.294 4.340 0.001 0.000 0.201 269 Q C 2.335 178.352 176.000 0.028 0.000 0.972 269 Q CA 1.746 57.618 55.803 0.114 0.000 0.847 269 Q CB -1.253 27.565 28.738 0.133 0.000 0.903 269 Q HN 0.285 nan 8.270 nan 0.000 0.433 270 G N 0.681 109.464 108.800 -0.029 0.000 2.402 270 G HA2 -0.130 3.830 3.960 0.001 0.000 0.216 270 G HA3 -0.130 3.830 3.960 0.001 0.000 0.216 270 G C 1.603 176.405 174.900 -0.163 0.000 1.162 270 G CA 0.918 45.996 45.100 -0.036 0.000 0.777 270 G HN 0.575 nan 8.290 nan 0.000 0.539 271 A N 0.566 123.161 122.820 -0.375 0.000 1.933 271 A HA 0.087 4.408 4.320 0.001 0.000 0.218 271 A C 2.428 179.792 177.584 -0.366 0.000 1.175 271 A CA 1.242 52.888 52.037 -0.652 0.000 0.628 271 A CB -0.387 17.858 19.000 -1.258 0.000 0.814 271 A HN 0.358 nan 8.150 nan 0.000 0.444 272 L N -0.936 120.242 121.223 -0.075 0.000 2.083 272 L HA -0.182 4.159 4.340 0.001 0.000 0.209 272 L C 3.080 179.890 176.870 -0.099 0.000 1.083 272 L CA 1.016 55.923 54.840 0.112 0.000 0.752 272 L CB -0.514 41.635 42.059 0.151 0.000 0.899 272 L HN 0.442 nan 8.230 nan 0.000 0.433 273 A N -0.327 122.347 122.820 -0.242 0.000 1.898 273 A HA -0.244 4.076 4.320 0.001 0.000 0.216 273 A C 2.156 179.222 177.584 -0.864 0.000 1.181 273 A CA 1.265 52.914 52.037 -0.646 0.000 0.620 273 A CB -0.772 17.803 19.000 -0.708 0.000 0.819 273 A HN 0.363 nan 8.150 nan 0.000 0.442 274 F N 0.826 120.444 119.950 -0.554 0.000 2.126 274 F HA -0.165 4.362 4.527 0.001 0.000 0.299 274 F C 2.223 177.946 175.800 -0.129 0.000 1.096 274 F CA 2.119 59.967 58.000 -0.252 0.000 1.255 274 F CB -0.218 38.618 39.000 -0.274 0.000 0.997 274 F HN 0.453 nan 8.300 nan 0.000 0.479 275 E N 0.047 120.344 120.200 0.161 0.000 2.106 275 E HA -0.216 4.135 4.350 0.001 0.000 0.192 275 E C 2.171 178.821 176.600 0.082 0.000 0.984 275 E CA 1.187 57.707 56.400 0.200 0.000 0.806 275 E CB -0.082 29.794 29.700 0.292 0.000 0.750 275 E HN 0.404 nan 8.360 nan 0.000 0.458 276 K N -0.215 120.143 120.400 -0.070 0.000 2.057 276 K HA -0.142 4.178 4.320 0.001 0.000 0.207 276 K C 1.957 178.613 176.600 0.093 0.000 1.049 276 K CA 1.429 57.662 56.287 -0.090 0.000 0.931 276 K CB -0.134 32.199 32.500 -0.279 0.000 0.714 276 K HN 0.301 nan 8.250 nan 0.000 0.440 277 W N 0.592 121.913 121.300 0.036 0.000 2.407 277 W HA -0.088 4.573 4.660 0.001 0.000 0.305 277 W C 2.480 179.013 176.519 0.023 0.000 1.196 277 W CA 1.696 59.071 57.345 0.050 0.000 1.311 277 W CB -1.312 28.115 29.460 -0.056 0.000 1.135 277 W HN 0.221 nan 8.180 nan 0.000 0.514 278 T N -3.769 110.896 114.554 0.185 0.000 3.040 278 T HA 0.343 4.693 4.350 0.001 0.000 0.252 278 T C 1.701 176.497 174.700 0.159 0.000 1.064 278 T CA 1.129 63.307 62.100 0.129 0.000 1.110 278 T CB 0.157 69.047 68.868 0.037 0.000 0.921 278 T HN 0.280 nan 8.240 nan 0.000 0.480 279 G N 1.054 109.954 108.800 0.168 0.000 2.157 279 G HA2 -0.200 3.761 3.960 0.001 0.000 0.248 279 G HA3 -0.200 3.761 3.960 0.001 0.000 0.248 279 G C -0.242 174.765 174.900 0.179 0.000 0.979 279 G CA 0.083 45.273 45.100 0.151 0.000 0.650 279 G HN 0.711 nan 8.290 nan 0.000 0.529 280 Q N -0.803 119.145 119.800 0.246 0.000 2.340 280 Q HA 0.372 4.712 4.340 0.001 0.000 0.268 280 Q C -0.555 175.611 176.000 0.276 0.000 1.031 280 Q CA -0.918 55.037 55.803 0.254 0.000 0.804 280 Q CB 1.942 30.834 28.738 0.257 0.000 1.286 280 Q HN 0.360 nan 8.270 nan 0.000 0.448 281 W N 6.716 128.028 121.300 0.020 0.000 2.388 281 W HA 0.243 4.904 4.660 0.001 0.000 0.308 281 W C -2.441 173.965 176.519 -0.188 0.000 1.263 281 W CA -1.466 55.835 57.345 -0.074 0.000 1.286 281 W CB 0.826 30.241 29.460 -0.076 0.000 1.294 281 W HN 0.498 nan 8.180 nan 0.000 0.493 282 P HA 0.008 nan 4.420 nan 0.000 0.276 282 P C -0.538 176.272 177.300 -0.816 0.000 1.252 282 P CA -0.142 62.393 63.100 -0.942 0.000 0.802 282 P CB 1.009 31.867 31.700 -1.402 0.000 1.035 283 D N 1.219 121.299 120.400 -0.532 0.000 2.348 283 D HA -0.003 4.638 4.640 0.001 0.000 0.259 283 D C 1.401 177.441 176.300 -0.433 0.000 1.296 283 D CA -0.188 53.598 54.000 -0.358 0.000 0.931 283 D CB 0.502 41.156 40.800 -0.244 0.000 1.067 283 D HN 0.119 nan 8.370 nan 0.000 0.503 284 V N 2.476 122.125 119.914 -0.441 0.000 2.515 284 V HA -0.166 3.954 4.120 0.001 0.000 0.250 284 V C 1.712 177.633 176.094 -0.288 0.000 1.058 284 V CA 0.968 62.981 62.300 -0.479 0.000 1.064 284 V CB -0.457 31.004 31.823 -0.604 0.000 0.675 284 V HN 0.372 nan 8.190 nan 0.000 0.461 285 N N 1.388 119.980 118.700 -0.181 0.000 2.166 285 N HA -0.192 4.548 4.740 0.001 0.000 0.186 285 N C 2.001 177.426 175.510 -0.141 0.000 1.019 285 N CA 2.068 55.047 53.050 -0.117 0.000 0.856 285 N CB -0.477 37.966 38.487 -0.072 0.000 0.993 285 N HN 0.542 nan 8.380 nan 0.000 0.426 286 R N 1.279 121.673 120.500 -0.176 0.000 2.075 286 R HA 0.117 4.458 4.340 0.001 0.000 0.232 286 R C 2.193 178.368 176.300 -0.209 0.000 1.126 286 R CA 1.124 57.119 56.100 -0.175 0.000 0.963 286 R CB -0.451 29.736 30.300 -0.188 0.000 0.858 286 R HN 0.175 nan 8.270 nan 0.000 0.435 287 M N 0.215 119.645 119.600 -0.283 0.000 2.086 287 M HA -0.148 4.333 4.480 0.001 0.000 0.261 287 M C 2.177 178.333 176.300 -0.241 0.000 1.067 287 M CA 2.010 57.120 55.300 -0.317 0.000 1.116 287 M CB -0.284 32.050 32.600 -0.443 0.000 1.348 287 M HN 0.072 nan 8.290 nan 0.000 0.407 288 K N 0.050 120.326 120.400 -0.206 0.000 2.032 288 K HA -0.249 4.072 4.320 0.001 0.000 0.209 288 K C 2.093 178.623 176.600 -0.116 0.000 1.048 288 K CA 1.693 57.894 56.287 -0.143 0.000 0.927 288 K CB -0.320 32.124 32.500 -0.093 0.000 0.712 288 K HN 0.390 nan 8.250 nan 0.000 0.441 289 Q N 1.038 120.772 119.800 -0.109 0.000 2.077 289 Q HA -0.197 4.143 4.340 0.001 0.000 0.206 289 Q C 2.111 178.059 176.000 -0.087 0.000 0.989 289 Q CA 1.462 57.213 55.803 -0.086 0.000 0.853 289 Q CB -0.069 28.620 28.738 -0.082 0.000 0.907 289 Q HN 0.311 nan 8.270 nan 0.000 0.418 290 L N -0.204 120.953 121.223 -0.110 0.000 2.046 290 L HA -0.187 4.154 4.340 0.001 0.000 0.208 290 L C 2.469 179.282 176.870 -0.094 0.000 1.077 290 L CA 0.824 55.604 54.840 -0.100 0.000 0.747 290 L CB -0.472 41.513 42.059 -0.123 0.000 0.896 290 L HN 0.156 nan 8.230 nan 0.000 0.432 291 V N 0.461 120.303 119.914 -0.121 0.000 2.214 291 V HA -0.346 3.774 4.120 0.001 0.000 0.245 291 V C 2.344 178.394 176.094 -0.074 0.000 1.047 291 V CA 2.189 64.418 62.300 -0.118 0.000 0.998 291 V CB -0.417 31.302 31.823 -0.173 0.000 0.633 291 V HN 0.283 nan 8.190 nan 0.000 0.446 292 I N -0.030 120.499 120.570 -0.068 0.000 2.087 292 I HA -0.385 3.785 4.170 0.001 0.000 0.240 292 I C 2.669 178.771 176.117 -0.025 0.000 1.054 292 I CA 2.452 63.730 61.300 -0.036 0.000 1.311 292 I CB -0.561 37.419 38.000 -0.034 0.000 1.024 292 I HN 0.489 nan 8.210 nan 0.000 0.402 293 E N 0.993 121.172 120.200 -0.034 0.000 2.114 293 E HA -0.304 4.047 4.350 0.001 0.000 0.199 293 E C 2.159 178.747 176.600 -0.019 0.000 1.008 293 E CA 1.697 58.081 56.400 -0.026 0.000 0.810 293 E CB -0.058 29.622 29.700 -0.033 0.000 0.739 293 E HN 0.548 nan 8.360 nan 0.000 0.456 294 A N 0.456 123.263 122.820 -0.022 0.000 1.897 294 A HA -0.088 4.233 4.320 0.001 0.000 0.215 294 A C 2.011 179.596 177.584 0.001 0.000 1.181 294 A CA 0.740 52.771 52.037 -0.011 0.000 0.620 294 A CB -0.369 18.623 19.000 -0.013 0.000 0.821 294 A HN 0.308 nan 8.150 nan 0.000 0.443 295 L N -0.092 121.137 121.223 0.009 0.000 2.353 295 L HA 0.006 4.346 4.340 0.001 0.000 0.220 295 L C 1.490 178.369 176.870 0.016 0.000 1.133 295 L CA 1.150 56.008 54.840 0.031 0.000 0.798 295 L CB -0.972 41.124 42.059 0.061 0.000 0.922 295 L HN 0.332 nan 8.230 nan 0.000 0.445 296 R N 0.000 120.503 120.500 0.005 0.000 2.786 296 R HA 0.000 4.341 4.340 0.001 0.000 0.208 296 R CA 0.000 56.100 56.100 0.000 0.000 0.921 296 R CB 0.000 30.299 30.300 -0.002 0.000 0.687 296 R HN 0.000 nan 8.270 nan 0.000 0.535