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 3dp3_1_F DATA FIRST_RESID 10 DATA SEQUENCE SQFFIEHILQ ILPHRYPMLL VDRITELQAN QKIVAYKNIT FNEDVFNGHF DATA SEQUENCE PNKPIFPGVL IVEGMAQSGG FLAFTSLWGF DPEIAKTKIV YFMTIDKVKF DATA SEQUENCE RIPVTPGDRL EYHLEVLKHK GMIWQVGGTA QVDGKVVAEA ELKAMIAER 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 10 S HA 0.000 nan 4.470 nan 0.000 0.327 10 S C 0.000 174.479 174.600 -0.202 0.000 1.055 10 S CA 0.000 58.139 58.200 -0.102 0.000 1.107 10 S CB 0.000 63.196 63.200 -0.007 0.000 0.593 11 Q N 1.481 120.987 119.800 -0.490 0.000 2.508 11 Q HA 0.452 4.836 4.340 0.074 0.000 0.247 11 Q C -1.765 173.936 176.000 -0.497 0.000 1.047 11 Q CA -0.114 55.484 55.803 -0.342 0.000 0.783 11 Q CB 0.323 28.977 28.738 -0.140 0.000 1.172 11 Q HN 0.441 nan 8.270 nan 0.000 0.515 12 F N 2.066 121.840 119.950 -0.293 0.000 2.421 12 F HA 0.510 5.078 4.527 0.069 0.000 0.337 12 F C 0.203 175.833 175.800 -0.284 0.000 1.105 12 F CA -0.525 57.389 58.000 -0.144 0.000 1.049 12 F CB 0.852 39.767 39.000 -0.142 0.000 1.139 12 F HN 0.260 nan 8.300 nan 0.000 0.479 13 F N 1.644 121.878 119.950 0.474 0.000 2.525 13 F HA 0.369 4.934 4.527 0.064 0.000 0.346 13 F C 1.377 177.204 175.800 0.045 0.000 1.072 13 F CA -0.798 57.277 58.000 0.126 0.000 1.033 13 F CB 0.376 39.391 39.000 0.024 0.000 1.324 13 F HN 0.334 nan 8.300 nan 0.000 0.491 14 I N 1.612 122.273 120.570 0.151 0.000 2.185 14 I HA -0.283 3.931 4.170 0.074 0.000 0.246 14 I C 2.470 178.626 176.117 0.065 0.000 1.088 14 I CA 1.795 63.134 61.300 0.065 0.000 1.347 14 I CB -0.609 37.417 38.000 0.043 0.000 1.041 14 I HN 0.680 nan 8.210 nan 0.000 0.415 15 E N -0.601 119.605 120.200 0.009 0.000 2.204 15 E HA -0.267 4.127 4.350 0.074 0.000 0.194 15 E C 1.948 178.595 176.600 0.077 0.000 0.989 15 E CA 1.863 58.250 56.400 -0.022 0.000 0.824 15 E CB -0.952 28.681 29.700 -0.111 0.000 0.756 15 E HN 0.701 nan 8.360 nan 0.000 0.477 16 H N 0.712 119.964 119.070 0.303 0.000 2.372 16 H HA 0.167 4.768 4.556 0.074 0.000 0.301 16 H C 2.342 177.958 175.328 0.479 0.000 1.065 16 H CA 1.229 57.581 56.048 0.506 0.000 1.364 16 H CB 0.068 30.146 29.762 0.527 0.000 1.406 16 H HN 0.046 nan 8.280 nan 0.000 0.521 17 I N 0.291 121.097 120.570 0.393 0.000 2.208 17 I HA -0.247 3.968 4.170 0.074 0.000 0.245 17 I C 1.698 177.912 176.117 0.162 0.000 1.097 17 I CA 0.652 62.096 61.300 0.241 0.000 1.363 17 I CB -0.071 37.941 38.000 0.020 0.000 1.051 17 I HN 0.224 nan 8.210 nan 0.000 0.413 18 L N 0.375 121.671 121.223 0.121 0.000 2.127 18 L HA -0.235 4.149 4.340 0.074 0.000 0.211 18 L C 2.411 179.296 176.870 0.025 0.000 1.089 18 L CA 1.839 56.716 54.840 0.061 0.000 0.757 18 L CB -0.999 41.092 42.059 0.053 0.000 0.899 18 L HN 0.343 nan 8.230 nan 0.000 0.434 19 Q N -1.718 118.118 119.800 0.061 0.000 2.435 19 Q HA -0.042 4.342 4.340 0.074 0.000 0.207 19 Q C 1.567 177.436 176.000 -0.218 0.000 0.956 19 Q CA 0.514 56.289 55.803 -0.047 0.000 0.917 19 Q CB 0.406 29.151 28.738 0.011 0.000 0.997 19 Q HN 0.404 nan 8.270 nan 0.000 0.497 20 I N -0.397 120.047 120.570 -0.210 0.000 3.136 20 I HA 0.060 4.274 4.170 0.074 0.000 0.262 20 I C 0.892 176.616 176.117 -0.656 0.000 1.132 20 I CA 0.440 61.446 61.300 -0.489 0.000 1.450 20 I CB -0.406 37.271 38.000 -0.539 0.000 1.315 20 I HN 0.090 nan 8.210 nan 0.000 0.460 21 L N 3.566 124.582 121.223 -0.346 0.000 2.397 21 L HA 0.140 4.524 4.340 0.074 0.000 0.271 21 L C -1.138 175.669 176.870 -0.105 0.000 1.148 21 L CA -0.994 53.708 54.840 -0.229 0.000 0.825 21 L CB 0.456 42.537 42.059 0.036 0.000 1.117 21 L HN 0.007 nan 8.230 nan 0.000 0.456 22 P HA -0.041 nan 4.420 nan 0.000 0.235 22 P C 0.060 177.298 177.300 -0.103 0.000 1.177 22 P CA 0.450 63.476 63.100 -0.124 0.000 0.785 22 P CB 0.139 31.732 31.700 -0.178 0.000 0.885 23 H N 0.705 119.741 119.070 -0.056 0.000 2.897 23 H HA 0.264 4.865 4.556 0.076 0.000 0.347 23 H C 1.135 176.453 175.328 -0.016 0.000 1.068 23 H CA 0.639 56.667 56.048 -0.033 0.000 1.426 23 H CB 0.291 30.036 29.762 -0.029 0.000 1.410 23 H HN -0.048 nan 8.280 nan 0.000 0.597 24 R N 0.888 121.454 120.500 0.111 0.000 2.885 24 R HA 0.201 4.585 4.340 0.074 0.000 0.260 24 R C -0.896 175.471 176.300 0.111 0.000 1.107 24 R CA -1.284 54.877 56.100 0.101 0.000 0.978 24 R CB 0.846 31.190 30.300 0.074 0.000 1.227 24 R HN 0.647 nan 8.270 nan 0.000 0.473 25 Y N 3.744 124.057 120.300 0.023 0.000 2.712 25 Y HA 0.061 4.647 4.550 0.059 0.000 0.333 25 Y C -1.125 174.781 175.900 0.010 0.000 1.225 25 Y CA -0.380 57.730 58.100 0.017 0.000 1.499 25 Y CB 0.588 39.055 38.460 0.011 0.000 1.288 25 Y HN 0.279 nan 8.280 nan 0.000 0.575 26 P HA 0.168 nan 4.420 nan 0.000 0.240 26 P C -0.506 176.571 177.300 -0.372 0.000 1.854 26 P CA 0.110 62.611 63.100 -0.998 0.000 1.081 26 P CB 0.363 31.288 31.700 -1.292 0.000 1.646 27 M N 0.179 119.685 119.600 -0.156 0.000 2.502 27 M HA 0.212 4.737 4.480 0.074 0.000 0.351 27 M C -0.153 176.164 176.300 0.029 0.000 1.118 27 M CA -0.583 54.691 55.300 -0.044 0.000 0.952 27 M CB 0.460 33.067 32.600 0.012 0.000 1.424 27 M HN 0.016 nan 8.290 nan 0.000 0.529 28 L N 1.930 123.167 121.223 0.023 0.000 2.272 28 L HA 0.406 4.790 4.340 0.074 0.000 0.284 28 L C -0.197 176.676 176.870 0.006 0.000 1.045 28 L CA 0.292 55.144 54.840 0.020 0.000 0.842 28 L CB 0.263 42.359 42.059 0.063 0.000 1.224 28 L HN 0.242 nan 8.230 nan 0.000 0.430 29 L N 5.990 127.197 121.223 -0.026 0.000 2.984 29 L HA 0.398 4.782 4.340 0.074 0.000 0.246 29 L C -0.592 176.326 176.870 0.080 0.000 1.268 29 L CA -0.275 54.600 54.840 0.059 0.000 1.054 29 L CB 0.197 42.336 42.059 0.132 0.000 1.393 29 L HN 0.322 nan 8.230 nan 0.000 0.532 30 V N -0.910 119.003 119.914 -0.002 0.000 2.525 30 V HA 0.259 4.423 4.120 0.074 0.000 0.299 30 V C -0.084 175.948 176.094 -0.104 0.000 1.034 30 V CA -0.468 61.825 62.300 -0.011 0.000 0.863 30 V CB 2.214 33.973 31.823 -0.106 0.000 0.999 30 V HN 0.104 nan 8.190 nan 0.000 0.423 31 D N 2.740 123.026 120.400 -0.190 0.000 2.301 31 D HA 0.150 4.834 4.640 0.074 0.000 0.206 31 D C 0.829 176.909 176.300 -0.366 0.000 0.979 31 D CA 0.638 54.492 54.000 -0.244 0.000 0.874 31 D CB 0.899 41.554 40.800 -0.243 0.000 0.968 31 D HN 0.448 nan 8.370 nan 0.000 0.510 32 R N 0.105 120.256 120.500 -0.582 0.000 2.629 32 R HA 0.314 4.698 4.340 0.074 0.000 0.266 32 R C -1.783 174.227 176.300 -0.483 0.000 1.051 32 R CA -0.558 55.188 56.100 -0.589 0.000 0.895 32 R CB 1.710 31.552 30.300 -0.763 0.000 1.246 32 R HN -0.224 nan 8.270 nan 0.000 0.459 33 I N 3.539 123.882 120.570 -0.378 0.000 2.339 33 I HA 0.187 4.401 4.170 0.074 0.000 0.290 33 I C 1.406 177.434 176.117 -0.148 0.000 0.994 33 I CA -0.268 60.875 61.300 -0.262 0.000 1.191 33 I CB 1.425 39.246 38.000 -0.298 0.000 1.343 33 I HN 0.895 nan 8.210 nan 0.000 0.458 34 T N 1.743 116.254 114.554 -0.072 0.000 3.039 34 T HA 0.265 4.659 4.350 0.074 0.000 0.250 34 T C 0.572 175.267 174.700 -0.008 0.000 1.052 34 T CA 0.153 62.233 62.100 -0.034 0.000 1.125 34 T CB 0.528 69.405 68.868 0.016 0.000 0.908 34 T HN 0.540 nan 8.240 nan 0.000 0.473 35 E N 0.092 120.298 120.200 0.009 0.000 2.314 35 E HA 0.664 5.058 4.350 0.074 0.000 0.272 35 E C -2.167 174.480 176.600 0.078 0.000 0.884 35 E CA -0.883 55.541 56.400 0.041 0.000 0.753 35 E CB 2.699 32.416 29.700 0.029 0.000 1.213 35 E HN 0.144 nan 8.360 nan 0.000 0.432 36 L N 2.067 123.363 121.223 0.121 0.000 2.505 36 L HA 0.349 4.733 4.340 0.074 0.000 0.266 36 L C -1.832 175.112 176.870 0.123 0.000 0.954 36 L CA -0.004 54.928 54.840 0.153 0.000 0.852 36 L CB 1.884 44.121 42.059 0.297 0.000 1.282 36 L HN 0.513 nan 8.230 nan 0.000 0.403 37 Q N 4.310 124.166 119.800 0.094 0.000 2.414 37 Q HA 0.684 5.068 4.340 0.074 0.000 0.256 37 Q C -0.422 175.618 176.000 0.067 0.000 0.974 37 Q CA -0.693 55.156 55.803 0.077 0.000 0.723 37 Q CB 2.010 30.788 28.738 0.067 0.000 1.281 37 Q HN 0.895 nan 8.270 nan 0.000 0.470 38 A N 2.644 125.500 122.820 0.061 0.000 2.598 38 A HA -0.099 4.265 4.320 0.074 0.000 0.239 38 A C 0.427 178.045 177.584 0.056 0.000 1.032 38 A CA 1.090 53.152 52.037 0.042 0.000 0.760 38 A CB -0.426 18.598 19.000 0.040 0.000 0.946 38 A HN 1.085 nan 8.150 nan 0.000 0.512 39 N N 0.503 119.247 118.700 0.073 0.000 2.713 39 N HA -0.285 4.499 4.740 0.074 0.000 0.251 39 N C 0.814 176.380 175.510 0.094 0.000 1.117 39 N CA 1.692 54.798 53.050 0.093 0.000 0.770 39 N CB -0.716 37.801 38.487 0.051 0.000 1.137 39 N HN 0.869 nan 8.380 nan 0.000 0.566 40 Q N -0.496 119.358 119.800 0.089 0.000 2.517 40 Q HA 0.238 4.622 4.340 0.074 0.000 0.188 40 Q C 0.139 176.192 176.000 0.087 0.000 0.736 40 Q CA 0.321 56.173 55.803 0.082 0.000 0.834 40 Q CB 0.630 29.409 28.738 0.068 0.000 1.198 40 Q HN 0.386 nan 8.270 nan 0.000 0.596 41 K N -0.396 120.051 120.400 0.079 0.000 2.571 41 K HA 0.672 5.036 4.320 0.074 0.000 0.289 41 K C -1.641 174.999 176.600 0.067 0.000 1.028 41 K CA -0.787 55.548 56.287 0.079 0.000 0.895 41 K CB 1.955 34.506 32.500 0.086 0.000 1.534 41 K HN 0.171 nan 8.250 nan 0.000 0.421 42 I N 1.060 121.665 120.570 0.059 0.000 2.722 42 I HA 0.399 4.613 4.170 0.074 0.000 0.292 42 I C -1.905 174.211 176.117 -0.003 0.000 1.267 42 I CA -0.978 60.343 61.300 0.034 0.000 1.036 42 I CB 2.331 40.348 38.000 0.028 0.000 1.281 42 I HN 0.496 nan 8.210 nan 0.000 0.423 43 V N 6.883 126.769 119.914 -0.047 0.000 2.487 43 V HA 0.943 5.107 4.120 0.074 0.000 0.298 43 V C -0.037 175.995 176.094 -0.103 0.000 1.028 43 V CA -0.132 62.070 62.300 -0.164 0.000 0.860 43 V CB 1.138 32.835 31.823 -0.210 0.000 0.991 43 V HN 0.885 nan 8.190 nan 0.000 0.427 44 A N 4.532 127.315 122.820 -0.063 0.000 2.567 44 A HA 1.070 5.434 4.320 0.074 0.000 0.289 44 A C -1.576 176.055 177.584 0.079 0.000 1.177 44 A CA -0.596 51.440 52.037 -0.002 0.000 0.694 44 A CB 2.187 21.168 19.000 -0.031 0.000 1.292 44 A HN 1.496 nan 8.150 nan 0.000 0.425 45 Y N -1.411 118.832 120.300 -0.094 0.000 2.656 45 Y HA 0.796 5.370 4.550 0.040 0.000 0.334 45 Y C -1.055 174.762 175.900 -0.137 0.000 1.179 45 Y CA -0.959 56.998 58.100 -0.238 0.000 1.050 45 Y CB 1.383 39.711 38.460 -0.221 0.000 1.308 45 Y HN 0.757 nan 8.280 nan 0.000 0.456 46 K N 2.455 122.824 120.400 -0.052 0.000 2.482 46 K HA 0.420 4.784 4.320 0.074 0.000 0.251 46 K C -1.564 175.050 176.600 0.024 0.000 0.936 46 K CA -0.768 55.495 56.287 -0.040 0.000 0.791 46 K CB 1.321 33.824 32.500 0.005 0.000 1.213 46 K HN 0.869 nan 8.250 nan 0.000 0.428 47 N N 3.345 122.089 118.700 0.072 0.000 2.530 47 N HA 0.213 4.998 4.740 0.074 0.000 0.273 47 N C -0.511 174.975 175.510 -0.039 0.000 1.173 47 N CA -0.058 53.027 53.050 0.059 0.000 0.967 47 N CB 0.578 39.127 38.487 0.104 0.000 1.109 47 N HN 0.446 nan 8.380 nan 0.000 0.453 48 I N 1.052 121.587 120.570 -0.057 0.000 2.355 48 I HA 0.254 4.468 4.170 0.074 0.000 0.288 48 I C 0.718 176.871 176.117 0.061 0.000 0.999 48 I CA -0.329 60.941 61.300 -0.050 0.000 1.163 48 I CB 0.785 38.714 38.000 -0.119 0.000 1.316 48 I HN 0.291 nan 8.210 nan 0.000 0.454 49 T N 4.355 119.000 114.554 0.152 0.000 2.916 49 T HA 0.370 4.765 4.350 0.074 0.000 0.292 49 T C 0.612 175.428 174.700 0.193 0.000 1.055 49 T CA -0.381 61.806 62.100 0.144 0.000 1.009 49 T CB 1.072 70.019 68.868 0.132 0.000 1.118 49 T HN 0.347 nan 8.240 nan 0.000 0.497 50 F N 3.190 123.126 119.950 -0.025 0.000 2.293 50 F HA 0.142 4.699 4.527 0.050 0.000 0.300 50 F C 1.629 177.519 175.800 0.149 0.000 1.086 50 F CA 1.000 58.960 58.000 -0.067 0.000 1.375 50 F CB -0.076 38.867 39.000 -0.094 0.000 1.045 50 F HN 0.583 nan 8.300 nan 0.000 0.516 51 N N 1.757 120.546 118.700 0.148 0.000 2.715 51 N HA -0.031 4.753 4.740 0.074 0.000 0.254 51 N C -1.173 174.399 175.510 0.103 0.000 1.306 51 N CA 0.243 53.351 53.050 0.097 0.000 0.956 51 N CB -0.572 37.993 38.487 0.130 0.000 1.296 51 N HN 0.390 nan 8.380 nan 0.000 0.512 52 E N -0.893 119.383 120.200 0.127 0.000 2.199 52 E HA 0.053 4.447 4.350 0.074 0.000 0.265 52 E C -0.153 176.462 176.600 0.025 0.000 0.882 52 E CA -0.626 55.853 56.400 0.131 0.000 0.759 52 E CB 1.524 31.334 29.700 0.183 0.000 1.148 52 E HN 0.100 nan 8.360 nan 0.000 0.412 53 D N 1.995 122.403 120.400 0.013 0.000 2.172 53 D HA -0.189 4.495 4.640 0.074 0.000 0.196 53 D C 1.681 177.912 176.300 -0.116 0.000 0.999 53 D CA 1.034 55.015 54.000 -0.031 0.000 0.856 53 D CB 0.135 40.941 40.800 0.010 0.000 0.934 53 D HN 0.316 nan 8.370 nan 0.000 0.453 54 V N -0.414 119.364 119.914 -0.227 0.000 2.380 54 V HA -0.271 3.893 4.120 0.074 0.000 0.251 54 V C 1.993 177.885 176.094 -0.336 0.000 1.063 54 V CA 1.758 63.844 62.300 -0.356 0.000 1.055 54 V CB -0.691 30.796 31.823 -0.560 0.000 0.657 54 V HN 0.254 nan 8.190 nan 0.000 0.455 55 F N 0.424 120.303 119.950 -0.119 0.000 2.451 55 F HA -0.075 4.481 4.527 0.048 0.000 0.299 55 F C 2.282 178.019 175.800 -0.105 0.000 1.101 55 F CA 1.173 59.101 58.000 -0.120 0.000 1.436 55 F CB -0.433 38.432 39.000 -0.225 0.000 1.074 55 F HN 0.269 nan 8.300 nan 0.000 0.553 56 N N 0.213 118.926 118.700 0.022 0.000 2.223 56 N HA -0.101 4.684 4.740 0.074 0.000 0.185 56 N C 2.002 177.542 175.510 0.050 0.000 1.016 56 N CA 1.437 54.508 53.050 0.034 0.000 0.863 56 N CB -0.455 38.037 38.487 0.008 0.000 0.983 56 N HN 0.336 nan 8.380 nan 0.000 0.429 57 G N -2.184 106.620 108.800 0.007 0.000 3.228 57 G HA2 -0.024 3.980 3.960 0.074 0.000 0.245 57 G HA3 -0.024 3.980 3.960 0.074 0.000 0.245 57 G C -0.003 174.854 174.900 -0.071 0.000 1.051 57 G CA -0.067 45.031 45.100 -0.003 0.000 0.809 57 G HN 0.284 nan 8.290 nan 0.000 0.531 58 H N -0.255 118.671 119.070 -0.240 0.000 2.490 58 H HA 0.434 5.033 4.556 0.073 0.000 0.230 58 H C -1.500 173.646 175.328 -0.304 0.000 1.417 58 H CA -0.474 55.181 56.048 -0.654 0.000 1.449 58 H CB -0.079 29.272 29.762 -0.685 0.000 1.649 58 H HN 0.035 nan 8.280 nan 0.000 0.519 59 F N 1.428 121.441 119.950 0.104 0.000 2.631 59 F HA 0.446 5.019 4.527 0.076 0.000 0.328 59 F C -1.999 173.853 175.800 0.085 0.000 1.067 59 F CA -2.559 55.443 58.000 0.004 0.000 0.969 59 F CB 1.060 40.000 39.000 -0.100 0.000 1.332 59 F HN 0.249 nan 8.300 nan 0.000 0.490 60 P HA 0.114 nan 4.420 nan 0.000 0.264 60 P C -0.410 176.996 177.300 0.177 0.000 1.193 60 P CA 0.812 64.026 63.100 0.191 0.000 0.763 60 P CB 0.233 32.017 31.700 0.140 0.000 0.810 61 N N 0.011 118.814 118.700 0.172 0.000 2.863 61 N HA -0.242 4.542 4.740 0.074 0.000 0.245 61 N C -0.120 175.464 175.510 0.124 0.000 1.001 61 N CA 1.695 54.819 53.050 0.124 0.000 0.901 61 N CB -1.065 37.468 38.487 0.077 0.000 1.124 61 N HN 0.368 nan 8.380 nan 0.000 0.582 62 K N -0.562 119.951 120.400 0.188 0.000 2.897 62 K HA 0.252 4.616 4.320 0.074 0.000 0.243 62 K C -3.081 173.689 176.600 0.284 0.000 1.189 62 K CA -1.412 54.989 56.287 0.190 0.000 1.032 62 K CB 1.132 33.724 32.500 0.154 0.000 1.302 62 K HN -0.139 nan 8.250 nan 0.000 0.568 63 P HA 0.195 nan 4.420 nan 0.000 0.276 63 P C -0.602 176.886 177.300 0.312 0.000 1.264 63 P CA -0.191 63.064 63.100 0.258 0.000 0.769 63 P CB 0.530 32.182 31.700 -0.079 0.000 0.840 64 I N 4.969 125.892 120.570 0.588 0.000 2.468 64 I HA 0.220 4.434 4.170 0.074 0.000 0.285 64 I C 0.085 176.601 176.117 0.665 0.000 1.039 64 I CA -1.093 60.542 61.300 0.558 0.000 1.074 64 I CB 1.180 39.455 38.000 0.458 0.000 1.228 64 I HN 0.223 nan 8.210 nan 0.000 0.436 65 F N 8.807 129.036 119.950 0.465 0.000 2.571 65 F HA 0.258 4.845 4.527 0.100 0.000 0.384 65 F C -1.746 173.981 175.800 -0.123 0.000 1.058 65 F CA -1.518 56.546 58.000 0.108 0.000 1.200 65 F CB 0.351 39.457 39.000 0.177 0.000 1.077 65 F HN 0.275 nan 8.300 nan 0.000 0.558 66 P HA -0.002 nan 4.420 nan 0.000 0.260 66 P C 0.707 177.666 177.300 -0.569 0.000 1.172 66 P CA 0.668 63.205 63.100 -0.938 0.000 0.760 66 P CB 0.639 31.664 31.700 -1.125 0.000 0.773 67 G N 2.875 111.380 108.800 -0.492 0.000 2.442 67 G HA2 -0.252 3.752 3.960 0.074 0.000 0.219 67 G HA3 -0.252 3.752 3.960 0.074 0.000 0.219 67 G C 1.319 176.126 174.900 -0.154 0.000 1.141 67 G CA 1.032 45.779 45.100 -0.589 0.000 0.763 67 G HN 0.496 nan 8.290 nan 0.000 0.554 68 V N -1.000 118.792 119.914 -0.203 0.000 2.626 68 V HA 0.036 4.200 4.120 0.074 0.000 0.252 68 V C 2.584 178.628 176.094 -0.085 0.000 1.067 68 V CA 1.287 63.541 62.300 -0.077 0.000 1.081 68 V CB -0.481 31.254 31.823 -0.146 0.000 0.686 68 V HN 0.330 nan 8.190 nan 0.000 0.468 69 L N -0.692 120.391 121.223 -0.234 0.000 2.313 69 L HA 0.093 4.478 4.340 0.074 0.000 0.214 69 L C 2.542 179.477 176.870 0.110 0.000 1.119 69 L CA 1.064 55.776 54.840 -0.212 0.000 0.809 69 L CB -0.344 41.312 42.059 -0.671 0.000 0.933 69 L HN 0.275 nan 8.230 nan 0.000 0.449 70 I N -0.729 119.968 120.570 0.213 0.000 2.252 70 I HA -0.228 3.986 4.170 0.074 0.000 0.245 70 I C 2.422 178.753 176.117 0.357 0.000 1.102 70 I CA 0.965 62.543 61.300 0.463 0.000 1.385 70 I CB -0.153 38.142 38.000 0.492 0.000 1.064 70 I HN 0.007 nan 8.210 nan 0.000 0.414 71 V N 0.769 120.852 119.914 0.282 0.000 2.343 71 V HA -0.268 3.896 4.120 0.074 0.000 0.247 71 V C 2.490 178.712 176.094 0.213 0.000 1.051 71 V CA 2.064 64.502 62.300 0.230 0.000 1.036 71 V CB -0.624 31.318 31.823 0.199 0.000 0.654 71 V HN 0.421 nan 8.190 nan 0.000 0.451 72 E N 1.169 121.473 120.200 0.173 0.000 2.077 72 E HA -0.142 4.252 4.350 0.074 0.000 0.193 72 E C 2.208 178.802 176.600 -0.009 0.000 0.989 72 E CA 1.687 58.194 56.400 0.179 0.000 0.800 72 E CB -0.806 28.956 29.700 0.102 0.000 0.746 72 E HN 0.465 nan 8.360 nan 0.000 0.452 73 G N 0.061 108.825 108.800 -0.060 0.000 2.432 73 G HA2 -0.244 3.760 3.960 0.074 0.000 0.219 73 G HA3 -0.244 3.760 3.960 0.074 0.000 0.219 73 G C 1.582 175.874 174.900 -1.014 0.000 1.135 73 G CA 1.008 45.843 45.100 -0.442 0.000 0.767 73 G HN 0.265 nan 8.290 nan 0.000 0.550 74 M N 0.607 119.871 119.600 -0.559 0.000 2.200 74 M HA 0.109 4.633 4.480 0.074 0.000 0.265 74 M C 3.017 179.179 176.300 -0.230 0.000 1.066 74 M CA 1.138 56.216 55.300 -0.369 0.000 1.127 74 M CB -0.091 32.509 32.600 0.001 0.000 1.379 74 M HN 0.296 nan 8.290 nan 0.000 0.420 75 A N 0.226 122.961 122.820 -0.143 0.000 1.873 75 A HA -0.198 4.166 4.320 0.074 0.000 0.215 75 A C 2.000 179.440 177.584 -0.241 0.000 1.186 75 A CA 1.494 53.407 52.037 -0.206 0.000 0.616 75 A CB -0.685 18.128 19.000 -0.311 0.000 0.823 75 A HN 0.524 nan 8.150 nan 0.000 0.442 76 Q N -0.285 119.348 119.800 -0.278 0.000 2.084 76 Q HA -0.130 4.254 4.340 0.074 0.000 0.202 76 Q C 2.465 178.341 176.000 -0.207 0.000 0.978 76 Q CA 1.720 57.342 55.803 -0.301 0.000 0.844 76 Q CB -0.225 28.249 28.738 -0.440 0.000 0.898 76 Q HN 0.642 nan 8.270 nan 0.000 0.426 77 S N 0.290 115.824 115.700 -0.276 0.000 2.359 77 S HA -0.153 4.362 4.470 0.074 0.000 0.224 77 S C 1.941 176.492 174.600 -0.081 0.000 1.035 77 S CA 1.196 59.288 58.200 -0.180 0.000 1.018 77 S CB -0.634 62.444 63.200 -0.204 0.000 0.876 77 S HN 0.654 nan 8.310 nan 0.000 0.448 78 G N 1.118 109.856 108.800 -0.104 0.000 2.418 78 G HA2 -0.071 3.934 3.960 0.074 0.000 0.217 78 G HA3 -0.071 3.934 3.960 0.074 0.000 0.217 78 G C 1.449 176.273 174.900 -0.126 0.000 1.158 78 G CA 0.982 46.032 45.100 -0.083 0.000 0.771 78 G HN 0.564 nan 8.290 nan 0.000 0.545 79 G N 0.452 109.197 108.800 -0.090 0.000 2.446 79 G HA2 -0.243 3.761 3.960 0.074 0.000 0.217 79 G HA3 -0.243 3.761 3.960 0.074 0.000 0.217 79 G C 1.636 176.605 174.900 0.114 0.000 1.168 79 G CA 0.925 46.019 45.100 -0.009 0.000 0.771 79 G HN 0.373 nan 8.290 nan 0.000 0.551 80 F N 0.699 120.608 119.950 -0.068 0.000 2.126 80 F HA -0.064 4.512 4.527 0.081 0.000 0.299 80 F C 2.320 178.010 175.800 -0.182 0.000 1.096 80 F CA 1.419 59.347 58.000 -0.120 0.000 1.255 80 F CB -0.112 38.763 39.000 -0.208 0.000 0.997 80 F HN 0.133 nan 8.300 nan 0.000 0.479 81 L N 0.680 121.901 121.223 -0.003 0.000 2.046 81 L HA -0.060 4.325 4.340 0.074 0.000 0.208 81 L C 2.382 178.920 176.870 -0.553 0.000 1.077 81 L CA 2.068 56.807 54.840 -0.168 0.000 0.747 81 L CB -1.445 40.547 42.059 -0.111 0.000 0.896 81 L HN 0.151 nan 8.230 nan 0.000 0.432 82 A N -0.890 121.439 122.820 -0.817 0.000 1.855 82 A HA -0.185 4.179 4.320 0.074 0.000 0.215 82 A C 2.146 179.097 177.584 -1.055 0.000 1.191 82 A CA 1.840 52.910 52.037 -1.611 0.000 0.613 82 A CB -1.154 16.834 19.000 -1.688 0.000 0.829 82 A HN 0.437 nan 8.150 nan 0.000 0.442 83 F N 1.135 120.653 119.950 -0.721 0.000 2.065 83 F HA -0.239 4.334 4.527 0.076 0.000 0.298 83 F C 3.074 178.589 175.800 -0.476 0.000 1.112 83 F CA 2.263 59.957 58.000 -0.511 0.000 1.212 83 F CB -0.853 37.925 39.000 -0.369 0.000 0.975 83 F HN 0.397 nan 8.300 nan 0.000 0.476 84 T N -3.577 110.774 114.554 -0.337 0.000 2.821 84 T HA -0.143 4.252 4.350 0.074 0.000 0.267 84 T C 2.085 176.663 174.700 -0.204 0.000 1.046 84 T CA 1.472 63.411 62.100 -0.268 0.000 1.139 84 T CB -0.809 67.845 68.868 -0.356 0.000 0.871 84 T HN 0.138 nan 8.240 nan 0.000 0.454 85 S N 1.360 116.876 115.700 -0.306 0.000 2.399 85 S HA 0.057 4.571 4.470 0.074 0.000 0.231 85 S C 1.807 176.289 174.600 -0.197 0.000 1.022 85 S CA 0.762 58.839 58.200 -0.204 0.000 0.983 85 S CB -0.437 62.630 63.200 -0.222 0.000 0.803 85 S HN 0.227 nan 8.310 nan 0.000 0.480 86 L N -0.458 120.513 121.223 -0.419 0.000 2.084 86 L HA 0.138 4.522 4.340 0.074 0.000 0.202 86 L C 1.279 177.810 176.870 -0.565 0.000 1.074 86 L CA 1.375 55.820 54.840 -0.658 0.000 0.757 86 L CB -0.452 40.758 42.059 -1.414 0.000 0.918 86 L HN 0.473 nan 8.230 nan 0.000 0.444 87 W N -0.771 120.509 121.300 -0.033 0.000 2.702 87 W HA 0.583 5.286 4.660 0.072 0.000 0.369 87 W C 0.955 177.467 176.519 -0.012 0.000 0.987 87 W CA 0.332 57.667 57.345 -0.017 0.000 1.702 87 W CB -1.057 28.388 29.460 -0.024 0.000 1.138 87 W HN 0.195 nan 8.180 nan 0.000 0.552 88 G N 1.944 110.820 108.800 0.128 0.000 2.698 88 G HA2 -0.330 3.674 3.960 0.074 0.000 0.233 88 G HA3 -0.330 3.674 3.960 0.074 0.000 0.233 88 G C -0.874 174.111 174.900 0.142 0.000 1.352 88 G CA -0.545 44.632 45.100 0.129 0.000 0.879 88 G HN 0.101 nan 8.290 nan 0.000 0.567 89 F N 2.474 122.451 119.950 0.044 0.000 2.509 89 F HA 0.480 5.050 4.527 0.071 0.000 0.350 89 F C 0.375 176.207 175.800 0.054 0.000 1.220 89 F CA -0.164 57.855 58.000 0.032 0.000 1.151 89 F CB 0.394 39.476 39.000 0.136 0.000 1.379 89 F HN 0.360 nan 8.300 nan 0.000 0.610 90 D N 7.790 128.059 120.400 -0.218 0.000 2.408 90 D HA 0.262 4.947 4.640 0.074 0.000 0.261 90 D C -2.089 174.038 176.300 -0.288 0.000 1.190 90 D CA -1.919 51.983 54.000 -0.164 0.000 0.910 90 D CB 1.731 42.515 40.800 -0.027 0.000 1.097 90 D HN 0.205 nan 8.370 nan 0.000 0.522 91 P HA -0.114 nan 4.420 nan 0.000 0.218 91 P C 1.187 178.372 177.300 -0.193 0.000 1.148 91 P CA 0.759 63.670 63.100 -0.316 0.000 0.822 91 P CB 0.576 32.133 31.700 -0.240 0.000 0.784 92 E N -0.422 119.687 120.200 -0.151 0.000 2.047 92 E HA -0.148 4.246 4.350 0.074 0.000 0.191 92 E C 1.919 178.419 176.600 -0.167 0.000 0.987 92 E CA 0.972 57.295 56.400 -0.129 0.000 0.799 92 E CB -0.367 29.273 29.700 -0.100 0.000 0.752 92 E HN 0.168 nan 8.360 nan 0.000 0.449 93 I N 0.828 121.265 120.570 -0.221 0.000 2.202 93 I HA -0.239 3.975 4.170 0.074 0.000 0.242 93 I C 2.654 178.614 176.117 -0.261 0.000 1.091 93 I CA 0.838 61.931 61.300 -0.345 0.000 1.368 93 I CB -0.473 37.160 38.000 -0.612 0.000 1.058 93 I HN 0.143 nan 8.210 nan 0.000 0.410 94 A N 2.296 125.025 122.820 -0.152 0.000 1.884 94 A HA -0.312 4.053 4.320 0.074 0.000 0.219 94 A C 2.274 179.818 177.584 -0.066 0.000 1.197 94 A CA 2.658 54.669 52.037 -0.043 0.000 0.637 94 A CB -0.905 17.955 19.000 -0.233 0.000 0.827 94 A HN 0.597 nan 8.150 nan 0.000 0.450 95 K N -0.213 120.117 120.400 -0.117 0.000 2.362 95 K HA -0.173 4.191 4.320 0.074 0.000 0.202 95 K C 1.424 177.982 176.600 -0.070 0.000 1.045 95 K CA 1.959 58.190 56.287 -0.093 0.000 0.936 95 K CB -0.834 31.612 32.500 -0.091 0.000 0.747 95 K HN 0.584 nan 8.250 nan 0.000 0.467 96 T N -2.665 111.844 114.554 -0.074 0.000 3.057 96 T HA 0.148 4.542 4.350 0.074 0.000 0.254 96 T C 0.505 175.189 174.700 -0.027 0.000 1.094 96 T CA -0.167 61.895 62.100 -0.064 0.000 1.088 96 T CB 0.192 69.002 68.868 -0.098 0.000 0.934 96 T HN 0.005 nan 8.240 nan 0.000 0.497 97 K N 1.301 121.716 120.400 0.024 0.000 2.177 97 K HA 0.778 5.142 4.320 0.074 0.000 0.238 97 K C 0.019 176.659 176.600 0.066 0.000 1.015 97 K CA -1.016 55.323 56.287 0.087 0.000 0.922 97 K CB 1.041 33.679 32.500 0.230 0.000 1.127 97 K HN 0.517 nan 8.250 nan 0.000 0.469 98 I N -3.772 116.811 120.570 0.022 0.000 3.279 98 I HA 0.639 4.853 4.170 0.074 0.000 0.315 98 I C -1.127 174.919 176.117 -0.119 0.000 1.187 98 I CA -1.395 59.838 61.300 -0.112 0.000 0.953 98 I CB 2.134 39.962 38.000 -0.285 0.000 1.279 98 I HN 0.074 nan 8.210 nan 0.000 0.465 99 V N 1.890 121.673 119.914 -0.219 0.000 2.656 99 V HA 0.491 4.655 4.120 0.074 0.000 0.307 99 V C -1.313 174.644 176.094 -0.229 0.000 1.051 99 V CA -0.443 61.778 62.300 -0.132 0.000 0.893 99 V CB 1.716 33.573 31.823 0.057 0.000 0.999 99 V HN 0.594 nan 8.190 nan 0.000 0.426 100 Y N 2.561 122.874 120.300 0.020 0.000 2.393 100 Y HA 0.568 5.163 4.550 0.075 0.000 0.341 100 Y C -0.200 175.735 175.900 0.058 0.000 0.988 100 Y CA -0.644 57.493 58.100 0.061 0.000 1.078 100 Y CB 1.928 40.423 38.460 0.059 0.000 1.203 100 Y HN 0.541 nan 8.280 nan 0.000 0.453 101 F N 3.532 123.617 119.950 0.224 0.000 2.456 101 F HA 0.169 4.739 4.527 0.071 0.000 0.358 101 F C 0.878 176.749 175.800 0.118 0.000 1.095 101 F CA 0.392 58.475 58.000 0.139 0.000 1.216 101 F CB 0.826 39.890 39.000 0.106 0.000 1.125 101 F HN 0.607 nan 8.300 nan 0.000 0.549 102 M N 1.112 120.899 119.600 0.311 0.000 2.906 102 M HA 0.113 4.637 4.480 0.074 0.000 0.252 102 M C 0.244 176.657 176.300 0.189 0.000 1.359 102 M CA 0.613 56.028 55.300 0.192 0.000 1.239 102 M CB 0.399 33.071 32.600 0.120 0.000 1.229 102 M HN 0.625 nan 8.290 nan 0.000 0.547 103 T N -1.018 113.673 114.554 0.228 0.000 2.864 103 T HA 0.744 5.138 4.350 0.074 0.000 0.299 103 T C -0.870 173.967 174.700 0.228 0.000 1.166 103 T CA -0.799 61.405 62.100 0.173 0.000 1.007 103 T CB 2.437 71.367 68.868 0.103 0.000 1.219 103 T HN 0.115 nan 8.240 nan 0.000 0.506 104 I N 1.051 121.701 120.570 0.134 0.000 2.607 104 I HA 0.643 4.857 4.170 0.074 0.000 0.290 104 I C -1.493 174.661 176.117 0.062 0.000 1.129 104 I CA -0.555 60.817 61.300 0.120 0.000 1.042 104 I CB 2.333 40.355 38.000 0.037 0.000 1.242 104 I HN 0.765 nan 8.210 nan 0.000 0.421 105 D N 3.957 124.390 120.400 0.055 0.000 2.599 105 D HA 0.364 5.048 4.640 0.074 0.000 0.252 105 D C -1.034 175.271 176.300 0.008 0.000 1.232 105 D CA -0.541 53.475 54.000 0.027 0.000 0.819 105 D CB 1.773 42.590 40.800 0.029 0.000 1.401 105 D HN 0.436 nan 8.370 nan 0.000 0.429 106 K N -0.366 120.030 120.400 -0.006 0.000 3.077 106 K HA -0.145 4.219 4.320 0.074 0.000 0.264 106 K C -0.306 176.257 176.600 -0.061 0.000 1.008 106 K CA 0.569 56.843 56.287 -0.023 0.000 0.740 106 K CB -1.555 30.939 32.500 -0.009 0.000 1.273 106 K HN 0.240 nan 8.250 nan 0.000 0.477 107 V N -0.131 119.723 119.914 -0.100 0.000 2.481 107 V HA 0.517 4.682 4.120 0.074 0.000 0.286 107 V C -0.397 175.504 176.094 -0.323 0.000 1.042 107 V CA -0.359 61.801 62.300 -0.233 0.000 0.928 107 V CB 1.254 32.911 31.823 -0.277 0.000 0.986 107 V HN 0.296 nan 8.190 nan 0.000 0.462 108 K N 6.145 126.293 120.400 -0.420 0.000 2.513 108 K HA 0.547 4.911 4.320 0.074 0.000 0.251 108 K C -1.769 174.587 176.600 -0.408 0.000 0.939 108 K CA -0.276 55.824 56.287 -0.312 0.000 0.793 108 K CB 2.299 34.733 32.500 -0.111 0.000 1.241 108 K HN 0.605 nan 8.250 nan 0.000 0.431 109 F N 1.839 121.827 119.950 0.064 0.000 2.427 109 F HA 0.438 5.008 4.527 0.072 0.000 0.346 109 F C 1.379 177.220 175.800 0.067 0.000 1.120 109 F CA -0.682 57.363 58.000 0.075 0.000 1.033 109 F CB 1.544 40.596 39.000 0.086 0.000 1.126 109 F HN 0.399 nan 8.300 nan 0.000 0.462 110 R N 2.120 122.749 120.500 0.215 0.000 2.191 110 R HA 0.421 4.805 4.340 0.074 0.000 0.196 110 R C -0.307 176.076 176.300 0.138 0.000 0.991 110 R CA 0.388 56.573 56.100 0.141 0.000 1.075 110 R CB 0.638 30.992 30.300 0.089 0.000 1.040 110 R HN 0.475 nan 8.270 nan 0.000 0.526 111 I N 2.675 123.339 120.570 0.156 0.000 2.533 111 I HA 0.300 4.515 4.170 0.074 0.000 0.290 111 I C -2.427 173.783 176.117 0.154 0.000 1.056 111 I CA -2.681 58.697 61.300 0.130 0.000 1.057 111 I CB 2.515 40.573 38.000 0.098 0.000 1.240 111 I HN -0.149 nan 8.210 nan 0.000 0.423 112 P HA 0.119 nan 4.420 nan 0.000 0.271 112 P C -0.665 176.732 177.300 0.162 0.000 1.216 112 P CA -0.092 63.102 63.100 0.156 0.000 0.776 112 P CB 1.234 33.021 31.700 0.145 0.000 0.881 113 V N 3.581 123.620 119.914 0.208 0.000 2.481 113 V HA 0.490 4.654 4.120 0.074 0.000 0.286 113 V C 0.952 177.193 176.094 0.246 0.000 1.042 113 V CA 0.013 62.434 62.300 0.202 0.000 0.928 113 V CB 1.293 33.258 31.823 0.237 0.000 0.986 113 V HN 0.888 nan 8.190 nan 0.000 0.462 114 T N 2.981 117.628 114.554 0.156 0.000 2.838 114 T HA 0.621 5.015 4.350 0.074 0.000 0.292 114 T C -3.148 171.565 174.700 0.022 0.000 1.113 114 T CA -2.536 59.633 62.100 0.116 0.000 1.008 114 T CB 2.076 70.981 68.868 0.061 0.000 1.259 114 T HN 0.328 nan 8.240 nan 0.000 0.520 115 P HA 0.332 nan 4.420 nan 0.000 0.262 115 P C 1.038 178.318 177.300 -0.032 0.000 1.182 115 P CA 1.569 64.607 63.100 -0.102 0.000 0.761 115 P CB 0.207 31.810 31.700 -0.161 0.000 0.795 116 G N 1.875 110.669 108.800 -0.009 0.000 2.218 116 G HA2 -0.160 3.844 3.960 0.074 0.000 0.216 116 G HA3 -0.160 3.844 3.960 0.074 0.000 0.216 116 G C -0.102 174.787 174.900 -0.018 0.000 0.994 116 G CA -0.415 44.679 45.100 -0.011 0.000 0.637 116 G HN 0.484 nan 8.290 nan 0.000 0.505 117 D N 0.209 120.596 120.400 -0.021 0.000 2.264 117 D HA 0.503 5.188 4.640 0.074 0.000 0.249 117 D C 0.571 176.834 176.300 -0.060 0.000 1.070 117 D CA -0.233 53.746 54.000 -0.035 0.000 0.912 117 D CB 1.040 41.828 40.800 -0.021 0.000 1.193 117 D HN 0.351 nan 8.370 nan 0.000 0.427 118 R N 2.408 122.859 120.500 -0.081 0.000 2.215 118 R HA 0.281 4.665 4.340 0.074 0.000 0.337 118 R C -1.020 175.204 176.300 -0.127 0.000 1.010 118 R CA -0.772 55.260 56.100 -0.114 0.000 0.871 118 R CB 0.154 30.332 30.300 -0.204 0.000 1.134 118 R HN 0.195 nan 8.270 nan 0.000 0.477 119 L N 4.295 125.429 121.223 -0.149 0.000 2.312 119 L HA 0.263 4.647 4.340 0.074 0.000 0.287 119 L C -0.374 176.260 176.870 -0.394 0.000 1.091 119 L CA 0.297 54.990 54.840 -0.244 0.000 0.846 119 L CB 0.983 42.858 42.059 -0.306 0.000 1.219 119 L HN 0.607 nan 8.230 nan 0.000 0.439 120 E N 4.278 124.321 120.200 -0.263 0.000 2.174 120 E HA 0.208 4.602 4.350 0.074 0.000 0.282 120 E C -1.409 175.067 176.600 -0.206 0.000 0.992 120 E CA -0.587 55.680 56.400 -0.222 0.000 0.803 120 E CB 0.605 30.275 29.700 -0.050 0.000 1.090 120 E HN 0.575 nan 8.360 nan 0.000 0.396 121 Y N 3.007 123.310 120.300 0.005 0.000 2.326 121 Y HA 0.236 4.832 4.550 0.075 0.000 0.337 121 Y C 0.175 176.000 175.900 -0.125 0.000 1.023 121 Y CA -0.712 57.394 58.100 0.009 0.000 1.143 121 Y CB 1.049 39.506 38.460 -0.005 0.000 1.183 121 Y HN 0.426 nan 8.280 nan 0.000 0.485 122 H N 5.404 124.589 119.070 0.192 0.000 2.792 122 H HA 0.374 4.975 4.556 0.074 0.000 0.298 122 H C -1.349 174.042 175.328 0.105 0.000 1.042 122 H CA -0.565 55.554 56.048 0.118 0.000 1.300 122 H CB 1.139 30.949 29.762 0.081 0.000 1.431 122 H HN 0.521 nan 8.280 nan 0.000 0.496 123 L N 3.054 124.372 121.223 0.158 0.000 2.362 123 L HA 0.302 4.686 4.340 0.074 0.000 0.271 123 L C 0.232 177.165 176.870 0.105 0.000 1.002 123 L CA -0.551 54.360 54.840 0.119 0.000 0.818 123 L CB 2.261 44.367 42.059 0.078 0.000 1.298 123 L HN 0.629 nan 8.230 nan 0.000 0.420 124 E N 1.608 121.870 120.200 0.102 0.000 2.299 124 E HA 0.650 5.044 4.350 0.074 0.000 0.265 124 E C -1.458 175.207 176.600 0.110 0.000 0.911 124 E CA -0.967 55.493 56.400 0.099 0.000 0.789 124 E CB 2.159 31.912 29.700 0.088 0.000 1.246 124 E HN 0.200 nan 8.360 nan 0.000 0.427 125 V N 3.543 123.533 119.914 0.125 0.000 2.488 125 V HA 0.048 4.213 4.120 0.074 0.000 0.277 125 V C 1.005 177.159 176.094 0.100 0.000 1.046 125 V CA -0.027 62.365 62.300 0.154 0.000 0.986 125 V CB 0.650 32.585 31.823 0.187 0.000 0.989 125 V HN 0.720 nan 8.190 nan 0.000 0.475 126 L N 3.428 124.701 121.223 0.084 0.000 2.316 126 L HA 0.358 4.742 4.340 0.074 0.000 0.207 126 L C 0.884 177.763 176.870 0.015 0.000 1.070 126 L CA 0.617 55.484 54.840 0.045 0.000 0.820 126 L CB 0.122 42.205 42.059 0.040 0.000 0.992 126 L HN 0.624 nan 8.230 nan 0.000 0.466 127 K N -0.422 119.978 120.400 0.000 0.000 2.610 127 K HA 0.352 4.716 4.320 0.074 0.000 0.278 127 K C -1.760 174.741 176.600 -0.164 0.000 0.964 127 K CA -0.634 55.601 56.287 -0.086 0.000 0.859 127 K CB 1.800 34.242 32.500 -0.096 0.000 1.434 127 K HN 0.198 nan 8.250 nan 0.000 0.410 128 H N 0.352 119.141 119.070 -0.468 0.000 3.042 128 H HA 0.640 5.240 4.556 0.074 0.000 0.346 128 H C -1.844 173.121 175.328 -0.604 0.000 1.294 128 H CA -0.976 54.586 56.048 -0.811 0.000 1.141 128 H CB 2.036 30.698 29.762 -1.832 0.000 1.872 128 H HN 0.552 nan 8.280 nan 0.000 0.541 129 K N 2.191 122.253 120.400 -0.563 0.000 2.575 129 K HA 0.415 4.779 4.320 0.074 0.000 0.271 129 K C 0.272 176.760 176.600 -0.188 0.000 1.013 129 K CA 0.357 56.425 56.287 -0.365 0.000 0.939 129 K CB 1.153 33.486 32.500 -0.279 0.000 1.328 129 K HN 1.350 nan 8.250 nan 0.000 0.450 130 G N 3.503 112.245 108.800 -0.097 0.000 2.583 130 G HA2 -0.331 3.673 3.960 0.074 0.000 0.292 130 G HA3 -0.331 3.673 3.960 0.074 0.000 0.292 130 G C 0.558 175.497 174.900 0.066 0.000 1.203 130 G CA 0.426 45.523 45.100 -0.005 0.000 0.987 130 G HN 0.501 nan 8.290 nan 0.000 0.554 131 M N 0.528 120.176 119.600 0.081 0.000 2.556 131 M HA 0.327 4.851 4.480 0.074 0.000 0.245 131 M C 1.286 177.712 176.300 0.208 0.000 1.128 131 M CA 0.624 55.999 55.300 0.126 0.000 1.069 131 M CB -0.468 32.186 32.600 0.090 0.000 1.469 131 M HN 0.342 nan 8.290 nan 0.000 0.494 132 I N 0.159 120.799 120.570 0.117 0.000 2.312 132 I HA 0.089 4.303 4.170 0.074 0.000 0.291 132 I C -1.060 175.071 176.117 0.022 0.000 1.031 132 I CA -0.266 61.089 61.300 0.092 0.000 1.293 132 I CB 0.399 38.403 38.000 0.007 0.000 1.403 132 I HN 0.091 nan 8.210 nan 0.000 0.484 133 W N 5.437 126.712 121.300 -0.042 0.000 2.587 133 W HA 0.459 5.165 4.660 0.076 0.000 0.324 133 W C -0.165 176.342 176.519 -0.020 0.000 1.040 133 W CA -0.489 56.842 57.345 -0.023 0.000 1.222 133 W CB 1.256 30.666 29.460 -0.083 0.000 1.381 133 W HN 0.348 nan 8.180 nan 0.000 0.483 134 Q N 3.483 123.366 119.800 0.138 0.000 2.348 134 Q HA 0.563 4.947 4.340 0.074 0.000 0.265 134 Q C -0.724 175.350 176.000 0.123 0.000 0.998 134 Q CA -0.477 55.386 55.803 0.100 0.000 0.831 134 Q CB 1.522 30.283 28.738 0.039 0.000 1.251 134 Q HN 0.532 nan 8.270 nan 0.000 0.456 135 V N 0.136 120.120 119.914 0.117 0.000 3.046 135 V HA 1.067 5.231 4.120 0.074 0.000 0.316 135 V C -0.264 175.880 176.094 0.083 0.000 1.104 135 V CA -0.523 61.843 62.300 0.109 0.000 1.006 135 V CB 1.924 33.811 31.823 0.106 0.000 1.058 135 V HN 0.741 nan 8.190 nan 0.000 0.440 136 G N -1.093 107.755 108.800 0.080 0.000 2.720 136 G HA2 0.890 4.895 3.960 0.074 0.000 0.295 136 G HA3 0.890 4.895 3.960 0.074 0.000 0.295 136 G C -0.475 174.473 174.900 0.079 0.000 1.437 136 G CA 0.135 45.278 45.100 0.071 0.000 0.886 136 G HN 1.797 nan 8.290 nan 0.000 0.509 137 G N -0.937 107.911 108.800 0.080 0.000 2.441 137 G HA2 0.798 4.802 3.960 0.074 0.000 0.225 137 G HA3 0.798 4.802 3.960 0.074 0.000 0.225 137 G C -0.355 174.603 174.900 0.096 0.000 1.200 137 G CA 1.149 46.307 45.100 0.097 0.000 0.947 137 G HN 1.856 nan 8.290 nan 0.000 0.484 138 T N -2.492 112.145 114.554 0.139 0.000 2.838 138 T HA 0.881 5.275 4.350 0.074 0.000 0.292 138 T C -0.581 174.252 174.700 0.222 0.000 1.113 138 T CA 0.159 62.337 62.100 0.130 0.000 1.008 138 T CB 1.694 70.597 68.868 0.060 0.000 1.259 138 T HN 2.175 nan 8.240 nan 0.000 0.520 139 A N 0.783 123.720 122.820 0.197 0.000 2.343 139 A HA 0.774 5.138 4.320 0.074 0.000 0.316 139 A C -0.698 176.970 177.584 0.140 0.000 1.104 139 A CA -0.787 51.381 52.037 0.218 0.000 0.768 139 A CB 1.305 20.461 19.000 0.259 0.000 1.213 139 A HN 0.810 nan 8.150 nan 0.000 0.456 140 Q N 0.347 120.218 119.800 0.119 0.000 2.423 140 Q HA 0.704 5.088 4.340 0.074 0.000 0.278 140 Q C -1.485 174.530 176.000 0.025 0.000 1.097 140 Q CA -0.968 54.876 55.803 0.069 0.000 0.809 140 Q CB 3.000 31.772 28.738 0.057 0.000 1.391 140 Q HN 0.474 nan 8.270 nan 0.000 0.428 141 V N 1.688 121.610 119.914 0.013 0.000 2.525 141 V HA 0.167 4.331 4.120 0.074 0.000 0.299 141 V C -0.532 175.555 176.094 -0.012 0.000 1.034 141 V CA -0.462 61.832 62.300 -0.011 0.000 0.863 141 V CB 1.629 33.453 31.823 0.001 0.000 0.999 141 V HN 0.946 nan 8.190 nan 0.000 0.423 142 D N 4.245 124.627 120.400 -0.030 0.000 2.708 142 D HA -0.175 4.509 4.640 0.074 0.000 0.236 142 D C 1.272 177.562 176.300 -0.017 0.000 1.146 142 D CA 2.106 56.089 54.000 -0.028 0.000 0.662 142 D CB -1.036 39.751 40.800 -0.022 0.000 1.059 142 D HN 1.621 nan 8.370 nan 0.000 0.428 143 G N -0.457 108.335 108.800 -0.012 0.000 2.184 143 G HA2 -0.382 3.622 3.960 0.074 0.000 0.264 143 G HA3 -0.382 3.622 3.960 0.074 0.000 0.264 143 G C 0.375 175.261 174.900 -0.023 0.000 0.975 143 G CA 0.775 45.864 45.100 -0.017 0.000 0.642 143 G HN 0.709 nan 8.290 nan 0.000 0.536 144 K N 0.220 120.614 120.400 -0.010 0.000 2.221 144 K HA 0.603 4.968 4.320 0.074 0.000 0.258 144 K C 0.380 176.984 176.600 0.007 0.000 0.944 144 K CA -0.814 55.471 56.287 -0.003 0.000 0.823 144 K CB 1.760 34.264 32.500 0.008 0.000 1.113 144 K HN -0.009 nan 8.250 nan 0.000 0.431 145 V N 5.590 125.506 119.914 0.004 0.000 2.446 145 V HA -0.035 4.130 4.120 0.074 0.000 0.276 145 V C 1.145 177.271 176.094 0.053 0.000 1.030 145 V CA 0.089 62.401 62.300 0.020 0.000 1.033 145 V CB 0.726 32.553 31.823 0.006 0.000 0.993 145 V HN 0.747 nan 8.190 nan 0.000 0.477 146 V N 2.298 122.262 119.914 0.083 0.000 3.590 146 V HA 0.742 4.906 4.120 0.074 0.000 0.265 146 V C 0.629 176.825 176.094 0.170 0.000 1.239 146 V CA 0.779 63.156 62.300 0.127 0.000 1.117 146 V CB -0.057 31.852 31.823 0.143 0.000 0.818 146 V HN 0.952 nan 8.190 nan 0.000 0.451 147 A N -0.351 122.545 122.820 0.125 0.000 2.597 147 A HA 0.765 5.129 4.320 0.074 0.000 0.292 147 A C -1.179 176.412 177.584 0.011 0.000 1.057 147 A CA -0.709 51.368 52.037 0.066 0.000 0.674 147 A CB 1.303 20.400 19.000 0.162 0.000 1.278 147 A HN 0.396 nan 8.150 nan 0.000 0.416 148 E N -0.397 119.752 120.200 -0.086 0.000 2.312 148 E HA 0.779 5.173 4.350 0.074 0.000 0.267 148 E C -0.530 176.018 176.600 -0.086 0.000 0.894 148 E CA -0.723 55.646 56.400 -0.051 0.000 0.773 148 E CB 2.482 32.151 29.700 -0.052 0.000 1.241 148 E HN 1.469 nan 8.360 nan 0.000 0.432 149 A N 1.949 124.759 122.820 -0.018 0.000 2.583 149 A HA 0.499 4.864 4.320 0.074 0.000 0.292 149 A C -1.609 175.998 177.584 0.038 0.000 1.045 149 A CA -0.803 51.231 52.037 -0.005 0.000 0.672 149 A CB 1.507 20.517 19.000 0.017 0.000 1.283 149 A HN 0.552 nan 8.150 nan 0.000 0.419 150 E N -0.166 120.063 120.200 0.048 0.000 2.293 150 E HA 0.675 5.069 4.350 0.074 0.000 0.270 150 E C -1.548 175.113 176.600 0.101 0.000 0.879 150 E CA -0.779 55.660 56.400 0.065 0.000 0.756 150 E CB 2.651 32.379 29.700 0.047 0.000 1.208 150 E HN 0.943 nan 8.360 nan 0.000 0.428 151 L N -1.056 120.235 121.223 0.112 0.000 2.653 151 L HA 0.622 5.006 4.340 0.074 0.000 0.257 151 L C -1.341 175.593 176.870 0.107 0.000 0.969 151 L CA -0.896 54.040 54.840 0.161 0.000 0.869 151 L CB 1.676 43.890 42.059 0.259 0.000 1.439 151 L HN 0.360 nan 8.230 nan 0.000 0.414 152 K N 1.303 121.775 120.400 0.119 0.000 2.345 152 K HA 0.953 5.317 4.320 0.074 0.000 0.255 152 K C -1.272 175.358 176.600 0.050 0.000 0.934 152 K CA -0.309 56.029 56.287 0.084 0.000 0.801 152 K CB 2.004 34.554 32.500 0.083 0.000 1.137 152 K HN 1.087 nan 8.250 nan 0.000 0.424 153 A N 3.848 126.682 122.820 0.023 0.000 2.479 153 A HA 0.749 5.113 4.320 0.074 0.000 0.296 153 A C -1.470 176.150 177.584 0.061 0.000 1.121 153 A CA -0.932 51.090 52.037 -0.026 0.000 0.743 153 A CB 1.635 20.527 19.000 -0.181 0.000 1.323 153 A HN 0.798 nan 8.150 nan 0.000 0.415 154 M N 1.669 121.316 119.600 0.078 0.000 2.327 154 M HA 0.619 5.144 4.480 0.074 0.000 0.298 154 M C -1.920 174.430 176.300 0.082 0.000 1.065 154 M CA -0.475 54.889 55.300 0.106 0.000 0.916 154 M CB 1.084 33.765 32.600 0.136 0.000 1.630 154 M HN 0.609 nan 8.290 nan 0.000 0.442 155 I N 4.203 124.776 120.570 0.006 0.000 2.365 155 I HA 0.680 4.894 4.170 0.074 0.000 0.291 155 I C -0.048 176.103 176.117 0.057 0.000 1.004 155 I CA -0.275 60.979 61.300 -0.076 0.000 1.311 155 I CB 1.509 39.328 38.000 -0.302 0.000 1.401 155 I HN 0.845 nan 8.210 nan 0.000 0.491 156 A N 5.465 128.332 122.820 0.078 0.000 2.566 156 A HA 0.593 4.958 4.320 0.074 0.000 0.292 156 A C -0.938 176.695 177.584 0.082 0.000 1.112 156 A CA -0.709 51.403 52.037 0.126 0.000 0.707 156 A CB 1.375 20.530 19.000 0.258 0.000 1.302 156 A HN 0.548 nan 8.150 nan 0.000 0.409 157 E N 1.838 122.084 120.200 0.076 0.000 2.217 157 E HA 0.112 4.506 4.350 0.074 0.000 0.279 157 E C 0.394 177.016 176.600 0.036 0.000 1.068 157 E CA -0.113 56.309 56.400 0.037 0.000 0.882 157 E CB 0.617 30.332 29.700 0.026 0.000 1.039 157 E HN 0.547 nan 8.360 nan 0.000 0.418 158 R N 0.000 120.505 120.500 0.008 0.000 2.786 158 R HA 0.000 4.384 4.340 0.074 0.000 0.208 158 R CA 0.000 56.099 56.100 -0.002 0.000 0.921 158 R CB 0.000 30.287 30.300 -0.022 0.000 0.687 158 R HN 0.000 nan 8.270 nan 0.000 0.535