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 3gnt_1_A DATA FIRST_RESID 1 DATA SEQUENCE MLNLENKTYV IMGIANKRSI AFGVAKVLDQ LGAKLVFTYR KERSRKELEK DATA SEQUENCE LLEQLNQPEA HLYQIDVQSD EEVINGFEQI GKDVGNIDGV YHSIXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXI SSYSLTIVAH EAKKLMPEGG SIVATTYXXX DATA SEQUENCE XXXXXXXXXX XXXKASLEAN VKYLALDLGP DNIRVNAISA GPIRTXXXXX DATA SEQUENCE XXXFNTILKE IEERAPLKRN VDQVEVGKTA AYLLSDLSSG VTGENIHVDS DATA SEQUENCE GFHAIK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.308 176.300 0.014 0.000 1.140 1 M CA 0.000 55.307 55.300 0.012 0.000 0.988 1 M CB 0.000 32.607 32.600 0.011 0.000 1.302 2 L N -2.777 118.455 121.223 0.016 0.000 3.335 2 L HA 0.597 4.941 4.340 0.007 0.000 0.224 2 L C 0.804 177.686 176.870 0.021 0.000 1.556 2 L CA -0.373 54.478 54.840 0.018 0.000 1.647 2 L CB -1.221 40.850 42.059 0.020 0.000 1.702 2 L HN 0.093 nan 8.230 nan 0.000 0.522 3 N N -0.013 118.701 118.700 0.023 0.000 1.926 3 N HA 0.200 4.944 4.740 0.007 0.000 0.224 3 N C -0.409 175.118 175.510 0.028 0.000 1.082 3 N CA 0.574 53.638 53.050 0.024 0.000 1.048 3 N CB 0.078 38.580 38.487 0.026 0.000 1.362 3 N HN 0.447 nan 8.380 nan 0.000 0.515 4 L N 1.611 122.855 121.223 0.035 0.000 2.495 4 L HA 0.292 4.636 4.340 0.007 0.000 0.248 4 L C 0.299 177.215 176.870 0.076 0.000 1.229 4 L CA -0.423 54.448 54.840 0.051 0.000 0.942 4 L CB 1.121 43.213 42.059 0.055 0.000 1.242 4 L HN 0.510 nan 8.230 nan 0.000 0.484 5 E N 1.412 121.650 120.200 0.062 0.000 2.563 5 E HA -0.075 4.279 4.350 0.007 0.000 0.260 5 E C 0.419 177.068 176.600 0.081 0.000 1.391 5 E CA 0.255 56.700 56.400 0.075 0.000 1.079 5 E CB 0.347 30.077 29.700 0.051 0.000 0.984 5 E HN 0.493 nan 8.360 nan 0.000 0.563 6 N N -1.294 117.453 118.700 0.078 0.000 2.984 6 N HA -0.127 4.617 4.740 0.007 0.000 0.199 6 N C -1.238 174.295 175.510 0.039 0.000 0.934 6 N CA 1.289 54.369 53.050 0.051 0.000 1.043 6 N CB -0.769 37.737 38.487 0.032 0.000 1.015 6 N HN 0.500 nan 8.380 nan 0.000 0.557 7 K N -1.249 119.199 120.400 0.081 0.000 2.307 7 K HA 0.762 5.086 4.320 0.007 0.000 0.239 7 K C -0.957 175.564 176.600 -0.132 0.000 1.083 7 K CA -0.258 56.010 56.287 -0.032 0.000 0.913 7 K CB 1.342 33.876 32.500 0.056 0.000 1.322 7 K HN -0.010 nan 8.250 nan 0.000 0.514 8 T N 0.789 115.005 114.554 -0.564 0.000 2.991 8 T HA 0.500 4.854 4.350 0.007 0.000 0.303 8 T C -1.749 172.549 174.700 -0.670 0.000 1.015 8 T CA -0.613 61.286 62.100 -0.334 0.000 1.007 8 T CB 0.450 69.179 68.868 -0.233 0.000 1.034 8 T HN 0.331 nan 8.240 nan 0.000 0.446 9 Y N 0.505 120.793 120.300 -0.020 0.000 2.492 9 Y HA 0.518 5.071 4.550 0.005 0.000 0.346 9 Y C -0.178 175.691 175.900 -0.052 0.000 0.997 9 Y CA -1.353 56.735 58.100 -0.021 0.000 1.025 9 Y CB 1.561 40.012 38.460 -0.016 0.000 1.263 9 Y HN 0.393 nan 8.280 nan 0.000 0.454 10 V N 4.386 124.403 119.914 0.172 0.000 2.455 10 V HA 0.311 4.435 4.120 0.007 0.000 0.273 10 V C 0.062 176.220 176.094 0.107 0.000 1.045 10 V CA -0.405 61.953 62.300 0.098 0.000 0.976 10 V CB -0.004 31.950 31.823 0.219 0.000 0.993 10 V HN 0.529 nan 8.190 nan 0.000 0.475 11 I N 5.668 126.204 120.570 -0.057 0.000 2.441 11 I HA 0.494 4.668 4.170 0.007 0.000 0.295 11 I C -0.115 176.096 176.117 0.157 0.000 0.994 11 I CA -0.422 60.921 61.300 0.073 0.000 1.144 11 I CB 2.057 40.012 38.000 -0.074 0.000 1.314 11 I HN 0.537 nan 8.210 nan 0.000 0.445 12 M N 5.056 124.816 119.600 0.268 0.000 1.949 12 M HA 0.334 4.818 4.480 0.007 0.000 0.234 12 M C -0.185 176.234 176.300 0.198 0.000 0.855 12 M CA -0.149 55.274 55.300 0.205 0.000 0.800 12 M CB 1.477 34.174 32.600 0.161 0.000 1.697 12 M HN 0.916 nan 8.290 nan 0.000 0.357 13 G N 2.566 111.514 108.800 0.245 0.000 2.398 13 G HA2 0.005 3.969 3.960 0.007 0.000 0.221 13 G HA3 0.005 3.969 3.960 0.007 0.000 0.221 13 G C -0.829 174.199 174.900 0.212 0.000 1.112 13 G CA -0.771 44.443 45.100 0.189 0.000 0.823 13 G HN 0.589 nan 8.290 nan 0.000 0.487 14 I N 1.434 122.146 120.570 0.236 0.000 2.315 14 I HA 0.521 4.695 4.170 0.007 0.000 0.291 14 I C 1.389 177.568 176.117 0.103 0.000 1.006 14 I CA 0.156 61.578 61.300 0.203 0.000 1.265 14 I CB 1.682 39.839 38.000 0.263 0.000 1.387 14 I HN 0.295 nan 8.210 nan 0.000 0.475 15 A N 5.680 128.538 122.820 0.062 0.000 1.887 15 A HA 0.119 4.443 4.320 0.007 0.000 0.210 15 A C 0.654 178.198 177.584 -0.067 0.000 1.221 15 A CA 0.932 52.968 52.037 -0.001 0.000 0.635 15 A CB -0.200 18.806 19.000 0.011 0.000 0.881 15 A HN 0.841 nan 8.150 nan 0.000 0.456 16 N N -2.731 115.926 118.700 -0.071 0.000 3.513 16 N HA 0.306 5.051 4.740 0.007 0.000 0.351 16 N C -0.047 175.288 175.510 -0.291 0.000 1.624 16 N CA -0.663 52.284 53.050 -0.171 0.000 0.712 16 N CB 0.385 38.801 38.487 -0.117 0.000 2.106 16 N HN -0.131 nan 8.380 nan 0.000 0.649 17 K N -0.784 119.437 120.400 -0.297 0.000 2.589 17 K HA 0.058 4.382 4.320 0.007 0.000 0.195 17 K C 0.291 177.001 176.600 0.183 0.000 1.040 17 K CA 0.987 57.132 56.287 -0.237 0.000 0.950 17 K CB -0.072 32.371 32.500 -0.095 0.000 0.781 17 K HN 0.330 nan 8.250 nan 0.000 0.486 18 R N -1.436 119.150 120.500 0.144 0.000 2.518 18 R HA 0.153 4.497 4.340 0.007 0.000 0.419 18 R C -0.811 175.595 176.300 0.178 0.000 0.902 18 R CA -0.130 56.074 56.100 0.172 0.000 1.146 18 R CB 1.288 31.651 30.300 0.104 0.000 1.652 18 R HN -0.127 nan 8.270 nan 0.000 0.555 19 S N 0.827 116.650 115.700 0.205 0.000 2.508 19 S HA 0.294 4.768 4.470 0.007 0.000 0.284 19 S C 1.757 176.491 174.600 0.224 0.000 1.192 19 S CA -0.626 57.687 58.200 0.189 0.000 1.070 19 S CB 0.737 64.035 63.200 0.163 0.000 1.004 19 S HN 0.157 nan 8.310 nan 0.000 0.493 20 I N 2.579 123.275 120.570 0.211 0.000 2.181 20 I HA -0.310 3.865 4.170 0.007 0.000 0.247 20 I C 2.383 178.572 176.117 0.121 0.000 1.081 20 I CA 1.914 63.320 61.300 0.177 0.000 1.340 20 I CB -1.246 36.890 38.000 0.226 0.000 1.036 20 I HN 0.698 nan 8.210 nan 0.000 0.417 21 A N 0.392 123.315 122.820 0.171 0.000 2.067 21 A HA -0.200 4.124 4.320 0.007 0.000 0.219 21 A C 2.158 179.789 177.584 0.077 0.000 1.158 21 A CA 0.849 52.924 52.037 0.063 0.000 0.661 21 A CB -0.785 18.360 19.000 0.242 0.000 0.801 21 A HN 0.421 nan 8.150 nan 0.000 0.452 22 F N 1.307 121.273 119.950 0.026 0.000 2.171 22 F HA -0.008 4.524 4.527 0.008 0.000 0.300 22 F C 2.195 177.997 175.800 0.003 0.000 1.090 22 F CA 1.148 59.172 58.000 0.041 0.000 1.293 22 F CB -0.817 38.208 39.000 0.042 0.000 1.013 22 F HN 0.194 nan 8.300 nan 0.000 0.486 23 G N -0.364 108.316 108.800 -0.201 0.000 2.448 23 G HA2 -0.131 3.833 3.960 0.007 0.000 0.218 23 G HA3 -0.131 3.833 3.960 0.007 0.000 0.218 23 G C 1.823 176.549 174.900 -0.290 0.000 1.135 23 G CA 0.928 45.849 45.100 -0.300 0.000 0.784 23 G HN 0.325 nan 8.290 nan 0.000 0.543 24 V N 1.568 121.303 119.914 -0.298 0.000 2.255 24 V HA -0.188 3.936 4.120 0.007 0.000 0.247 24 V C 3.322 179.251 176.094 -0.276 0.000 1.051 24 V CA 2.182 64.247 62.300 -0.392 0.000 1.018 24 V CB -0.835 30.436 31.823 -0.921 0.000 0.641 24 V HN 0.455 nan 8.190 nan 0.000 0.445 25 A N -0.779 121.931 122.820 -0.184 0.000 1.972 25 A HA -0.246 4.078 4.320 0.007 0.000 0.219 25 A C 2.245 179.750 177.584 -0.131 0.000 1.169 25 A CA 2.129 54.144 52.037 -0.037 0.000 0.635 25 A CB -0.429 18.789 19.000 0.364 0.000 0.810 25 A HN 0.518 nan 8.150 nan 0.000 0.446 26 K N -0.498 119.679 120.400 -0.371 0.000 1.985 26 K HA -0.073 4.252 4.320 0.007 0.000 0.210 26 K C 1.699 178.184 176.600 -0.191 0.000 1.047 26 K CA 1.658 57.729 56.287 -0.361 0.000 0.932 26 K CB -0.376 31.785 32.500 -0.565 0.000 0.716 26 K HN 0.183 nan 8.250 nan 0.000 0.439 27 V N 1.232 121.034 119.914 -0.187 0.000 2.688 27 V HA -0.209 3.916 4.120 0.007 0.000 0.256 27 V C 2.029 178.070 176.094 -0.088 0.000 1.084 27 V CA 1.431 63.660 62.300 -0.120 0.000 1.103 27 V CB -0.332 31.419 31.823 -0.119 0.000 0.688 27 V HN 0.326 nan 8.190 nan 0.000 0.480 28 L N -0.830 120.337 121.223 -0.093 0.000 2.269 28 L HA 0.022 4.366 4.340 0.007 0.000 0.200 28 L C 2.239 179.100 176.870 -0.016 0.000 1.069 28 L CA 1.302 56.099 54.840 -0.071 0.000 0.804 28 L CB -0.246 41.759 42.059 -0.089 0.000 0.987 28 L HN 0.326 nan 8.230 nan 0.000 0.468 29 D N -0.038 120.364 120.400 0.004 0.000 2.204 29 D HA -0.373 4.271 4.640 0.007 0.000 0.189 29 D C 2.049 178.361 176.300 0.020 0.000 1.006 29 D CA 2.230 56.256 54.000 0.044 0.000 0.855 29 D CB 0.051 40.885 40.800 0.057 0.000 0.946 29 D HN 0.197 nan 8.370 nan 0.000 0.448 30 Q N -1.089 118.705 119.800 -0.011 0.000 2.096 30 Q HA -0.169 4.175 4.340 0.007 0.000 0.208 30 Q C 1.594 177.594 176.000 0.000 0.000 0.993 30 Q CA 1.082 56.879 55.803 -0.010 0.000 0.862 30 Q CB -0.134 28.587 28.738 -0.027 0.000 0.915 30 Q HN 0.300 nan 8.270 nan 0.000 0.416 31 L N -0.072 121.149 121.223 -0.003 0.000 2.749 31 L HA 0.045 4.389 4.340 0.007 0.000 0.245 31 L C 1.415 178.302 176.870 0.029 0.000 1.156 31 L CA 1.701 56.547 54.840 0.009 0.000 0.890 31 L CB -0.969 41.090 42.059 0.001 0.000 1.036 31 L HN 0.526 nan 8.230 nan 0.000 0.441 32 G N -1.515 107.307 108.800 0.036 0.000 2.179 32 G HA2 -0.277 3.687 3.960 0.007 0.000 0.260 32 G HA3 -0.277 3.687 3.960 0.007 0.000 0.260 32 G C 0.740 175.684 174.900 0.073 0.000 0.977 32 G CA 0.376 45.506 45.100 0.050 0.000 0.641 32 G HN 0.729 nan 8.290 nan 0.000 0.533 33 A N -0.258 122.615 122.820 0.087 0.000 2.429 33 A HA 0.557 4.882 4.320 0.007 0.000 0.242 33 A C 0.692 178.359 177.584 0.139 0.000 1.088 33 A CA 0.638 52.765 52.037 0.151 0.000 0.784 33 A CB 0.381 19.487 19.000 0.177 0.000 1.038 33 A HN 0.337 nan 8.150 nan 0.000 0.501 34 K N 0.446 120.936 120.400 0.150 0.000 2.164 34 K HA 0.597 4.921 4.320 0.007 0.000 0.258 34 K C -1.383 175.293 176.600 0.126 0.000 0.951 34 K CA -0.376 55.985 56.287 0.122 0.000 0.844 34 K CB 1.474 34.026 32.500 0.086 0.000 1.099 34 K HN 0.583 nan 8.250 nan 0.000 0.435 35 L N 3.257 124.547 121.223 0.111 0.000 2.381 35 L HA 0.446 4.790 4.340 0.007 0.000 0.274 35 L C -0.775 176.041 176.870 -0.091 0.000 0.988 35 L CA -1.007 53.816 54.840 -0.028 0.000 0.824 35 L CB 2.010 44.045 42.059 -0.040 0.000 1.263 35 L HN 0.289 nan 8.230 nan 0.000 0.410 36 V N 3.541 123.321 119.914 -0.222 0.000 2.628 36 V HA 0.513 4.637 4.120 0.007 0.000 0.306 36 V C -0.531 175.320 176.094 -0.404 0.000 1.045 36 V CA -0.460 61.803 62.300 -0.062 0.000 0.905 36 V CB 2.165 34.019 31.823 0.052 0.000 0.997 36 V HN 0.392 nan 8.190 nan 0.000 0.436 37 F N 1.591 121.669 119.950 0.214 0.000 2.450 37 F HA 0.765 5.296 4.527 0.005 0.000 0.332 37 F C 0.575 176.463 175.800 0.146 0.000 1.093 37 F CA -0.462 57.646 58.000 0.181 0.000 1.003 37 F CB 2.059 41.167 39.000 0.179 0.000 1.151 37 F HN 0.354 nan 8.300 nan 0.000 0.474 38 T N 1.052 115.770 114.554 0.273 0.000 2.865 38 T HA 0.628 4.982 4.350 0.007 0.000 0.294 38 T C -1.906 172.943 174.700 0.249 0.000 1.119 38 T CA -0.714 61.472 62.100 0.144 0.000 1.007 38 T CB 2.240 71.121 68.868 0.021 0.000 1.225 38 T HN 0.545 nan 8.240 nan 0.000 0.515 39 Y N -0.406 119.959 120.300 0.108 0.000 2.380 39 Y HA 0.567 5.121 4.550 0.006 0.000 0.320 39 Y C -0.368 175.563 175.900 0.051 0.000 1.272 39 Y CA -1.575 56.573 58.100 0.079 0.000 1.165 39 Y CB 0.708 39.209 38.460 0.069 0.000 1.319 39 Y HN 0.619 nan 8.280 nan 0.000 0.443 40 R N 2.680 123.500 120.500 0.533 0.000 2.076 40 R HA 0.412 4.756 4.340 0.007 0.000 0.203 40 R C -0.523 175.977 176.300 0.333 0.000 1.229 40 R CA 0.353 56.670 56.100 0.361 0.000 1.094 40 R CB 0.343 30.745 30.300 0.170 0.000 0.991 40 R HN 0.703 nan 8.270 nan 0.000 0.471 41 K N 1.781 122.260 120.400 0.131 0.000 2.248 41 K HA 0.089 4.413 4.320 0.007 0.000 0.281 41 K C -0.288 176.130 176.600 -0.303 0.000 1.054 41 K CA -0.140 56.138 56.287 -0.015 0.000 0.903 41 K CB 1.618 34.103 32.500 -0.025 0.000 1.077 41 K HN 0.208 nan 8.250 nan 0.000 0.474 42 E N 2.994 122.900 120.200 -0.489 0.000 2.403 42 E HA -0.078 4.277 4.350 0.007 0.000 0.187 42 E C 1.371 177.688 176.600 -0.471 0.000 1.073 42 E CA 0.031 55.836 56.400 -0.992 0.000 0.888 42 E CB 0.186 29.437 29.700 -0.749 0.000 1.035 42 E HN 0.514 nan 8.360 nan 0.000 0.471 43 R N 0.613 120.941 120.500 -0.286 0.000 2.328 43 R HA 0.025 4.369 4.340 0.007 0.000 0.207 43 R C 0.407 176.573 176.300 -0.223 0.000 1.056 43 R CA 1.075 57.058 56.100 -0.195 0.000 1.016 43 R CB -0.093 30.128 30.300 -0.130 0.000 0.872 43 R HN 0.151 nan 8.270 nan 0.000 0.471 44 S N 0.286 115.791 115.700 -0.325 0.000 2.575 44 S HA 0.106 4.581 4.470 0.007 0.000 0.215 44 S C 1.361 175.711 174.600 -0.417 0.000 0.966 44 S CA -0.208 57.799 58.200 -0.322 0.000 0.911 44 S CB 0.162 63.214 63.200 -0.246 0.000 0.780 44 S HN 0.209 nan 8.310 nan 0.000 0.514 45 R N 2.523 122.717 120.500 -0.509 0.000 2.064 45 R HA 0.218 4.562 4.340 0.007 0.000 0.221 45 R C 2.050 178.219 176.300 -0.218 0.000 1.136 45 R CA 0.884 56.779 56.100 -0.341 0.000 0.980 45 R CB -0.726 29.408 30.300 -0.277 0.000 0.876 45 R HN 0.013 nan 8.270 nan 0.000 0.437 46 K N 1.520 121.794 120.400 -0.209 0.000 2.117 46 K HA -0.221 4.104 4.320 0.007 0.000 0.215 46 K C 1.828 178.341 176.600 -0.145 0.000 1.053 46 K CA 2.117 58.313 56.287 -0.152 0.000 0.935 46 K CB -0.250 32.168 32.500 -0.136 0.000 0.719 46 K HN 0.365 nan 8.250 nan 0.000 0.460 47 E N -0.764 119.335 120.200 -0.168 0.000 2.112 47 E HA -0.116 4.238 4.350 0.007 0.000 0.190 47 E C 1.857 178.337 176.600 -0.200 0.000 0.979 47 E CA 0.553 56.847 56.400 -0.176 0.000 0.814 47 E CB -0.063 29.524 29.700 -0.189 0.000 0.762 47 E HN 0.102 nan 8.360 nan 0.000 0.460 48 L N 1.470 122.568 121.223 -0.209 0.000 2.027 48 L HA -0.089 4.255 4.340 0.007 0.000 0.206 48 L C 1.615 178.350 176.870 -0.225 0.000 1.074 48 L CA 1.905 56.601 54.840 -0.240 0.000 0.745 48 L CB -0.199 41.740 42.059 -0.201 0.000 0.898 48 L HN -0.034 nan 8.230 nan 0.000 0.433 49 E N -0.137 119.965 120.200 -0.163 0.000 2.335 49 E HA -0.005 4.349 4.350 0.007 0.000 0.191 49 E C 0.149 176.678 176.600 -0.120 0.000 1.077 49 E CA -0.211 56.104 56.400 -0.141 0.000 1.010 49 E CB 0.036 29.677 29.700 -0.098 0.000 1.141 49 E HN 0.270 nan 8.360 nan 0.000 0.452 50 K N -0.025 120.293 120.400 -0.137 0.000 2.118 50 K HA 0.132 4.456 4.320 0.007 0.000 0.264 50 K C 0.922 177.430 176.600 -0.153 0.000 1.000 50 K CA -0.381 55.829 56.287 -0.130 0.000 0.929 50 K CB 0.850 33.276 32.500 -0.123 0.000 1.021 50 K HN 0.103 nan 8.250 nan 0.000 0.463 51 L N 2.916 124.075 121.223 -0.108 0.000 2.064 51 L HA -0.167 4.178 4.340 0.007 0.000 0.216 51 L C 0.024 176.840 176.870 -0.090 0.000 1.077 51 L CA 1.160 55.956 54.840 -0.072 0.000 0.766 51 L CB -0.311 41.727 42.059 -0.036 0.000 0.890 51 L HN 0.799 nan 8.230 nan 0.000 0.435 52 L N 0.276 121.432 121.223 -0.111 0.000 3.147 52 L HA -0.239 4.105 4.340 0.007 0.000 0.550 52 L C 0.456 177.323 176.870 -0.006 0.000 1.001 52 L CA 0.823 55.627 54.840 -0.060 0.000 1.283 52 L CB -0.166 41.844 42.059 -0.082 0.000 1.248 52 L HN 0.334 nan 8.230 nan 0.000 0.613 53 E N 3.200 123.426 120.200 0.043 0.000 2.499 53 E HA 0.189 4.543 4.350 0.007 0.000 0.207 53 E C 0.435 177.069 176.600 0.057 0.000 1.034 53 E CA 0.014 56.438 56.400 0.040 0.000 1.098 53 E CB 0.367 30.087 29.700 0.033 0.000 1.148 53 E HN 0.625 nan 8.360 nan 0.000 0.447 54 Q N -0.554 119.288 119.800 0.070 0.000 2.335 54 Q HA 0.237 4.582 4.340 0.007 0.000 0.180 54 Q C 0.403 176.442 176.000 0.064 0.000 1.101 54 Q CA -0.282 55.571 55.803 0.084 0.000 1.165 54 Q CB 0.570 29.386 28.738 0.129 0.000 1.220 54 Q HN 0.254 nan 8.270 nan 0.000 0.626 55 L N -0.282 120.985 121.223 0.073 0.000 2.749 55 L HA 0.163 4.508 4.340 0.007 0.000 0.242 55 L C -0.243 176.667 176.870 0.066 0.000 1.103 55 L CA 0.026 54.900 54.840 0.057 0.000 0.906 55 L CB 0.259 42.347 42.059 0.049 0.000 1.228 55 L HN 0.389 nan 8.230 nan 0.000 0.517 56 N N 0.592 119.349 118.700 0.094 0.000 2.292 56 N HA 0.005 4.750 4.740 0.007 0.000 0.258 56 N C 0.679 176.234 175.510 0.074 0.000 1.261 56 N CA 0.392 53.508 53.050 0.111 0.000 0.845 56 N CB 0.666 39.265 38.487 0.188 0.000 1.064 56 N HN 0.187 nan 8.380 nan 0.000 0.471 57 Q N 1.424 121.256 119.800 0.053 0.000 2.577 57 Q HA 0.331 4.675 4.340 0.007 0.000 0.242 57 Q C -2.049 173.948 176.000 -0.004 0.000 0.818 57 Q CA 0.078 55.896 55.803 0.026 0.000 0.962 57 Q CB -1.563 27.191 28.738 0.027 0.000 1.272 57 Q HN 0.462 nan 8.270 nan 0.000 0.593 58 P HA 0.166 nan 4.420 nan 0.000 0.273 58 P C -0.163 177.064 177.300 -0.122 0.000 1.250 58 P CA 0.072 63.122 63.100 -0.083 0.000 0.793 58 P CB 1.467 33.132 31.700 -0.059 0.000 1.011 59 E N -0.996 119.042 120.200 -0.269 0.000 3.590 59 E HA 0.230 4.584 4.350 0.007 0.000 0.223 59 E C 1.355 177.856 176.600 -0.166 0.000 1.195 59 E CA 0.313 56.560 56.400 -0.255 0.000 1.670 59 E CB -0.132 29.316 29.700 -0.421 0.000 1.578 59 E HN 0.357 nan 8.360 nan 0.000 0.763 60 A N -0.314 122.407 122.820 -0.165 0.000 2.070 60 A HA 0.206 4.531 4.320 0.007 0.000 0.202 60 A C -0.404 176.923 177.584 -0.428 0.000 1.277 60 A CA 0.569 52.547 52.037 -0.099 0.000 0.872 60 A CB 0.143 19.270 19.000 0.211 0.000 0.933 60 A HN 0.436 nan 8.150 nan 0.000 0.475 61 H N -0.445 118.707 119.070 0.137 0.000 2.929 61 H HA -0.115 4.445 4.556 0.006 0.000 0.341 61 H C -0.676 174.795 175.328 0.239 0.000 1.258 61 H CA 0.592 56.753 56.048 0.187 0.000 1.185 61 H CB -2.633 27.354 29.762 0.374 0.000 1.553 61 H HN 0.441 nan 8.280 nan 0.000 0.438 62 L N 0.205 121.480 121.223 0.087 0.000 2.417 62 L HA 0.429 4.773 4.340 0.007 0.000 0.268 62 L C 0.483 177.222 176.870 -0.219 0.000 1.158 62 L CA 0.020 54.934 54.840 0.123 0.000 0.819 62 L CB 0.395 42.526 42.059 0.120 0.000 1.112 62 L HN 0.164 nan 8.230 nan 0.000 0.458 63 Y N 0.139 120.358 120.300 -0.136 0.000 2.406 63 Y HA 0.247 4.801 4.550 0.006 0.000 0.340 63 Y C -0.078 175.380 175.900 -0.738 0.000 0.975 63 Y CA -0.784 57.123 58.100 -0.320 0.000 1.056 63 Y CB 1.726 40.023 38.460 -0.271 0.000 1.210 63 Y HN 0.488 nan 8.280 nan 0.000 0.448 64 Q N 4.125 123.483 119.800 -0.735 0.000 2.244 64 Q HA 0.239 4.583 4.340 0.007 0.000 0.278 64 Q C -0.945 174.817 176.000 -0.397 0.000 1.093 64 Q CA 0.564 55.812 55.803 -0.926 0.000 0.916 64 Q CB 0.349 28.923 28.738 -0.273 0.000 1.159 64 Q HN 0.561 nan 8.270 nan 0.000 0.384 65 I N 2.957 123.337 120.570 -0.316 0.000 2.466 65 I HA 0.139 4.314 4.170 0.007 0.000 0.279 65 I C -0.416 175.703 176.117 0.005 0.000 1.033 65 I CA -0.764 60.476 61.300 -0.100 0.000 1.123 65 I CB 1.398 39.339 38.000 -0.099 0.000 1.237 65 I HN 0.368 nan 8.210 nan 0.000 0.460 66 D N 6.147 126.562 120.400 0.025 0.000 2.374 66 D HA 0.116 4.760 4.640 0.007 0.000 0.240 66 D C 1.229 177.565 176.300 0.059 0.000 1.229 66 D CA -0.304 53.730 54.000 0.057 0.000 0.895 66 D CB 1.493 42.331 40.800 0.063 0.000 1.046 66 D HN 0.396 nan 8.370 nan 0.000 0.498 67 V N 2.739 122.696 119.914 0.071 0.000 3.026 67 V HA -0.255 3.869 4.120 0.007 0.000 0.265 67 V C 1.785 177.936 176.094 0.095 0.000 1.121 67 V CA 1.501 63.850 62.300 0.082 0.000 1.142 67 V CB -1.269 30.608 31.823 0.090 0.000 0.730 67 V HN 0.617 nan 8.190 nan 0.000 0.503 68 Q N 1.394 121.259 119.800 0.108 0.000 2.403 68 Q HA 0.203 4.547 4.340 0.007 0.000 0.203 68 Q C 1.111 177.195 176.000 0.141 0.000 0.932 68 Q CA 0.683 56.580 55.803 0.156 0.000 0.945 68 Q CB 0.143 28.970 28.738 0.149 0.000 1.045 68 Q HN 0.598 nan 8.270 nan 0.000 0.511 69 S N 0.815 116.564 115.700 0.082 0.000 2.449 69 S HA 0.157 4.631 4.470 0.007 0.000 0.310 69 S C 0.101 174.715 174.600 0.024 0.000 1.096 69 S CA -0.750 57.492 58.200 0.070 0.000 1.095 69 S CB 1.284 64.523 63.200 0.065 0.000 1.007 69 S HN 0.100 nan 8.310 nan 0.000 0.474 70 D N 3.422 123.834 120.400 0.020 0.000 2.144 70 D HA -0.110 4.534 4.640 0.007 0.000 0.199 70 D C 1.411 177.713 176.300 0.003 0.000 0.984 70 D CA 1.119 55.096 54.000 -0.038 0.000 0.834 70 D CB -0.048 40.744 40.800 -0.014 0.000 0.955 70 D HN 0.741 nan 8.370 nan 0.000 0.465 71 E N 0.812 121.026 120.200 0.024 0.000 2.274 71 E HA -0.125 4.229 4.350 0.007 0.000 0.194 71 E C 1.567 178.181 176.600 0.023 0.000 0.996 71 E CA 0.569 56.985 56.400 0.026 0.000 0.840 71 E CB -0.245 29.473 29.700 0.030 0.000 0.772 71 E HN 0.706 nan 8.360 nan 0.000 0.491 72 E N 0.477 120.690 120.200 0.021 0.000 2.476 72 E HA 0.112 4.466 4.350 0.007 0.000 0.196 72 E C 1.515 178.120 176.600 0.007 0.000 1.029 72 E CA 0.013 56.420 56.400 0.011 0.000 0.896 72 E CB 0.309 30.014 29.700 0.007 0.000 1.012 72 E HN -0.108 nan 8.360 nan 0.000 0.475 73 V N 1.637 121.569 119.914 0.031 0.000 2.256 73 V HA -0.204 3.921 4.120 0.007 0.000 0.240 73 V C 2.381 178.543 176.094 0.113 0.000 1.036 73 V CA 1.298 63.650 62.300 0.087 0.000 1.008 73 V CB -0.409 31.469 31.823 0.092 0.000 0.648 73 V HN 0.359 nan 8.190 nan 0.000 0.453 74 I N 1.148 121.759 120.570 0.069 0.000 2.161 74 I HA -0.412 3.762 4.170 0.007 0.000 0.246 74 I C 2.246 178.388 176.117 0.041 0.000 1.048 74 I CA 2.234 63.566 61.300 0.054 0.000 1.314 74 I CB -1.015 37.007 38.000 0.036 0.000 1.014 74 I HN 0.468 nan 8.210 nan 0.000 0.418 75 N N 0.977 119.688 118.700 0.018 0.000 2.270 75 N HA -0.069 4.676 4.740 0.007 0.000 0.181 75 N C 1.940 177.425 175.510 -0.040 0.000 1.016 75 N CA 1.363 54.412 53.050 -0.000 0.000 0.870 75 N CB -0.430 38.061 38.487 0.007 0.000 0.979 75 N HN 0.486 nan 8.380 nan 0.000 0.431 76 G N 1.071 109.822 108.800 -0.082 0.000 2.587 76 G HA2 -0.236 3.729 3.960 0.007 0.000 0.217 76 G HA3 -0.236 3.729 3.960 0.007 0.000 0.217 76 G C 1.215 175.868 174.900 -0.412 0.000 1.240 76 G CA 0.460 45.390 45.100 -0.284 0.000 0.794 76 G HN 0.235 nan 8.290 nan 0.000 0.580 77 F N 0.859 120.702 119.950 -0.179 0.000 2.408 77 F HA 0.074 4.605 4.527 0.006 0.000 0.300 77 F C 2.585 178.277 175.800 -0.181 0.000 1.090 77 F CA 1.275 59.156 58.000 -0.199 0.000 1.427 77 F CB 0.177 39.082 39.000 -0.159 0.000 1.070 77 F HN 0.237 nan 8.300 nan 0.000 0.549 78 E N -0.213 119.978 120.200 -0.014 0.000 2.102 78 E HA -0.180 4.174 4.350 0.007 0.000 0.190 78 E C 2.137 178.694 176.600 -0.072 0.000 0.971 78 E CA 0.287 56.669 56.400 -0.029 0.000 0.821 78 E CB 0.015 29.707 29.700 -0.013 0.000 0.777 78 E HN 0.138 nan 8.360 nan 0.000 0.460 79 Q N 1.108 120.850 119.800 -0.095 0.000 2.152 79 Q HA -0.162 4.182 4.340 0.007 0.000 0.206 79 Q C 1.863 177.774 176.000 -0.148 0.000 0.985 79 Q CA 1.467 57.237 55.803 -0.056 0.000 0.863 79 Q CB -0.272 28.492 28.738 0.043 0.000 0.904 79 Q HN 0.395 nan 8.270 nan 0.000 0.422 80 I N -1.025 119.333 120.570 -0.355 0.000 2.202 80 I HA -0.166 4.008 4.170 0.007 0.000 0.242 80 I C 2.175 178.181 176.117 -0.185 0.000 1.091 80 I CA 0.967 62.017 61.300 -0.417 0.000 1.368 80 I CB -0.822 36.890 38.000 -0.480 0.000 1.058 80 I HN 0.325 nan 8.210 nan 0.000 0.410 81 G N 1.808 110.542 108.800 -0.111 0.000 2.529 81 G HA2 -0.279 3.685 3.960 0.007 0.000 0.219 81 G HA3 -0.279 3.685 3.960 0.007 0.000 0.219 81 G C 1.674 176.537 174.900 -0.062 0.000 1.177 81 G CA 0.937 45.995 45.100 -0.071 0.000 0.773 81 G HN 0.222 nan 8.290 nan 0.000 0.573 82 K N 1.057 121.429 120.400 -0.048 0.000 2.097 82 K HA -0.014 4.310 4.320 0.007 0.000 0.205 82 K C 1.970 178.553 176.600 -0.028 0.000 1.050 82 K CA 1.331 57.603 56.287 -0.026 0.000 0.938 82 K CB -0.516 31.983 32.500 -0.002 0.000 0.718 82 K HN 0.309 nan 8.250 nan 0.000 0.442 83 D N 0.696 121.072 120.400 -0.039 0.000 2.092 83 D HA -0.113 4.531 4.640 0.007 0.000 0.203 83 D C 2.055 178.298 176.300 -0.096 0.000 0.978 83 D CA 1.674 55.653 54.000 -0.035 0.000 0.861 83 D CB -0.562 40.249 40.800 0.019 0.000 1.005 83 D HN 0.110 nan 8.370 nan 0.000 0.450 84 V N -2.613 117.174 119.914 -0.211 0.000 2.871 84 V HA 0.328 4.453 4.120 0.007 0.000 0.256 84 V C 1.701 177.726 176.094 -0.117 0.000 1.082 84 V CA 1.198 63.378 62.300 -0.200 0.000 1.105 84 V CB -0.648 30.985 31.823 -0.318 0.000 0.713 84 V HN 0.376 nan 8.190 nan 0.000 0.473 85 G N 1.903 110.637 108.800 -0.110 0.000 3.594 85 G HA2 -0.361 3.604 3.960 0.007 0.000 0.285 85 G HA3 -0.361 3.604 3.960 0.007 0.000 0.285 85 G C 0.102 174.950 174.900 -0.088 0.000 1.551 85 G CA 0.504 45.556 45.100 -0.081 0.000 1.061 85 G HN 1.167 nan 8.290 nan 0.000 0.624 86 N N -0.434 118.215 118.700 -0.084 0.000 2.265 86 N HA 0.713 5.457 4.740 0.007 0.000 0.300 86 N C -0.503 174.939 175.510 -0.113 0.000 1.148 86 N CA -0.923 52.074 53.050 -0.088 0.000 0.772 86 N CB 2.448 40.889 38.487 -0.076 0.000 1.434 86 N HN 0.614 nan 8.380 nan 0.000 0.481 87 I N 0.011 120.504 120.570 -0.127 0.000 3.133 87 I HA 0.286 4.461 4.170 0.007 0.000 0.311 87 I C -0.220 175.745 176.117 -0.253 0.000 1.072 87 I CA -0.866 60.325 61.300 -0.182 0.000 1.015 87 I CB 2.005 39.926 38.000 -0.132 0.000 1.233 87 I HN 0.745 nan 8.210 nan 0.000 0.473 88 D N 1.569 121.700 120.400 -0.448 0.000 2.498 88 D HA 0.293 4.937 4.640 0.007 0.000 0.223 88 D C 0.295 176.504 176.300 -0.153 0.000 1.125 88 D CA 0.311 54.021 54.000 -0.484 0.000 0.835 88 D CB 2.136 42.482 40.800 -0.757 0.000 1.086 88 D HN 0.708 nan 8.370 nan 0.000 0.510 89 G N 0.297 109.073 108.800 -0.040 0.000 2.343 89 G HA2 0.313 4.278 3.960 0.007 0.000 0.289 89 G HA3 0.313 4.278 3.960 0.007 0.000 0.289 89 G C -1.954 173.136 174.900 0.316 0.000 1.295 89 G CA -0.558 44.681 45.100 0.231 0.000 0.869 89 G HN 0.010 nan 8.290 nan 0.000 0.522 90 V N -0.602 119.461 119.914 0.248 0.000 2.711 90 V HA 0.569 4.693 4.120 0.007 0.000 0.304 90 V C -1.308 174.906 176.094 0.200 0.000 1.097 90 V CA -0.763 61.661 62.300 0.207 0.000 0.906 90 V CB 1.662 33.543 31.823 0.097 0.000 1.015 90 V HN 1.235 nan 8.190 nan 0.000 0.427 91 Y N 4.082 124.452 120.300 0.116 0.000 2.434 91 Y HA 0.484 5.039 4.550 0.008 0.000 0.341 91 Y C 0.187 176.183 175.900 0.160 0.000 0.965 91 Y CA -0.363 57.795 58.100 0.097 0.000 1.205 91 Y CB 0.566 39.052 38.460 0.043 0.000 1.121 91 Y HN 0.895 nan 8.280 nan 0.000 0.507 92 H N 5.969 124.819 119.070 -0.368 0.000 2.820 92 H HA 0.290 4.850 4.556 0.007 0.000 0.278 92 H C -0.909 174.297 175.328 -0.204 0.000 1.142 92 H CA 0.050 55.996 56.048 -0.170 0.000 1.346 92 H CB 0.505 30.201 29.762 -0.110 0.000 1.438 92 H HN 0.720 nan 8.280 nan 0.000 0.473 93 S N 5.947 121.506 115.700 -0.235 0.000 2.472 93 S HA 0.617 5.091 4.470 0.007 0.000 0.303 93 S C 0.039 174.570 174.600 -0.115 0.000 1.099 93 S CA -0.568 57.598 58.200 -0.057 0.000 1.077 93 S CB 1.156 64.518 63.200 0.270 0.000 1.031 93 S HN 0.797 nan 8.310 nan 0.000 0.487 121 S N 0.669 116.423 115.700 0.090 0.000 3.593 121 S HA 0.139 4.613 4.470 0.007 0.000 0.224 121 S C 0.384 175.080 174.600 0.160 0.000 1.333 121 S CA 0.534 58.820 58.200 0.144 0.000 1.164 121 S CB -0.928 62.359 63.200 0.145 0.000 1.281 121 S HN 0.440 nan 8.310 nan 0.000 0.457 122 S N 0.820 116.594 115.700 0.123 0.000 2.631 122 S HA 0.108 4.582 4.470 0.007 0.000 0.217 122 S C 0.820 175.505 174.600 0.141 0.000 0.958 122 S CA -0.360 57.894 58.200 0.089 0.000 0.920 122 S CB -0.400 62.828 63.200 0.047 0.000 0.776 122 S HN 0.771 nan 8.310 nan 0.000 0.517 123 Y N 3.558 123.868 120.300 0.017 0.000 2.130 123 Y HA -0.170 4.385 4.550 0.007 0.000 0.287 123 Y C 2.615 178.536 175.900 0.035 0.000 1.124 123 Y CA 0.871 58.980 58.100 0.017 0.000 1.118 123 Y CB -1.212 37.267 38.460 0.031 0.000 0.994 123 Y HN 0.380 nan 8.280 nan 0.000 0.497 124 S N 0.782 116.587 115.700 0.175 0.000 2.412 124 S HA -0.358 4.116 4.470 0.007 0.000 0.246 124 S C 2.093 176.710 174.600 0.027 0.000 1.073 124 S CA 2.047 60.342 58.200 0.158 0.000 1.186 124 S CB -1.530 61.925 63.200 0.424 0.000 1.084 124 S HN 0.416 nan 8.310 nan 0.000 0.434 125 L N 2.183 123.284 121.223 -0.203 0.000 1.976 125 L HA -0.146 4.198 4.340 0.007 0.000 0.223 125 L C 2.723 179.480 176.870 -0.189 0.000 1.081 125 L CA 2.880 57.444 54.840 -0.459 0.000 0.784 125 L CB -1.740 40.061 42.059 -0.431 0.000 0.896 125 L HN 0.540 nan 8.230 nan 0.000 0.438 126 T N 0.031 114.532 114.554 -0.089 0.000 2.685 126 T HA -0.222 4.132 4.350 0.007 0.000 0.268 126 T C 1.742 176.404 174.700 -0.064 0.000 1.034 126 T CA 2.453 64.529 62.100 -0.038 0.000 1.149 126 T CB -0.391 68.508 68.868 0.052 0.000 0.860 126 T HN 0.511 nan 8.240 nan 0.000 0.449 127 I N -0.151 120.338 120.570 -0.136 0.000 3.172 127 I HA 0.046 4.220 4.170 0.007 0.000 0.278 127 I C 2.254 178.309 176.117 -0.104 0.000 1.174 127 I CA 0.089 61.291 61.300 -0.162 0.000 1.445 127 I CB -0.649 37.101 38.000 -0.417 0.000 1.175 127 I HN -0.020 nan 8.210 nan 0.000 0.447 128 V N 2.349 122.220 119.914 -0.073 0.000 2.233 128 V HA -0.439 3.685 4.120 0.007 0.000 0.256 128 V C 2.958 178.915 176.094 -0.227 0.000 1.069 128 V CA 2.674 64.924 62.300 -0.084 0.000 1.054 128 V CB -1.498 30.358 31.823 0.054 0.000 0.664 128 V HN 0.574 nan 8.190 nan 0.000 0.453 129 A N -0.497 122.230 122.820 -0.156 0.000 1.865 129 A HA -0.329 3.995 4.320 0.007 0.000 0.217 129 A C 2.131 179.633 177.584 -0.137 0.000 1.191 129 A CA 2.626 54.574 52.037 -0.149 0.000 0.623 129 A CB -0.975 17.967 19.000 -0.096 0.000 0.826 129 A HN 0.865 nan 8.150 nan 0.000 0.444 130 H N 0.173 119.152 119.070 -0.152 0.000 2.321 130 H HA -0.095 4.465 4.556 0.008 0.000 0.300 130 H C 1.822 177.055 175.328 -0.159 0.000 1.087 130 H CA 2.002 57.973 56.048 -0.128 0.000 1.319 130 H CB -0.075 29.634 29.762 -0.089 0.000 1.379 130 H HN 0.472 nan 8.280 nan 0.000 0.501 131 E N 0.254 120.158 120.200 -0.494 0.000 2.268 131 E HA -0.077 4.277 4.350 0.007 0.000 0.195 131 E C 2.279 178.559 176.600 -0.533 0.000 0.995 131 E CA 0.761 56.854 56.400 -0.512 0.000 0.836 131 E CB -0.295 29.239 29.700 -0.276 0.000 0.763 131 E HN 0.666 nan 8.360 nan 0.000 0.491 132 A N 2.285 124.727 122.820 -0.630 0.000 2.067 132 A HA -0.163 4.162 4.320 0.007 0.000 0.219 132 A C 2.156 179.511 177.584 -0.380 0.000 1.158 132 A CA 1.290 52.928 52.037 -0.667 0.000 0.661 132 A CB -0.441 18.197 19.000 -0.603 0.000 0.801 132 A HN 0.147 nan 8.150 nan 0.000 0.452 133 K N 0.460 120.655 120.400 -0.341 0.000 2.280 133 K HA -0.163 4.161 4.320 0.007 0.000 0.202 133 K C 1.342 177.818 176.600 -0.206 0.000 1.047 133 K CA 1.733 57.878 56.287 -0.236 0.000 0.942 133 K CB -0.182 32.192 32.500 -0.209 0.000 0.739 133 K HN 0.425 nan 8.250 nan 0.000 0.457 134 K N 0.382 120.631 120.400 -0.251 0.000 2.305 134 K HA 0.053 4.377 4.320 0.007 0.000 0.199 134 K C 1.641 178.159 176.600 -0.135 0.000 1.047 134 K CA 0.497 56.674 56.287 -0.183 0.000 0.976 134 K CB 0.137 32.522 32.500 -0.191 0.000 0.765 134 K HN 0.104 nan 8.250 nan 0.000 0.474 135 L N 0.047 121.180 121.223 -0.149 0.000 2.591 135 L HA 0.151 4.496 4.340 0.007 0.000 0.228 135 L C 1.151 177.960 176.870 -0.103 0.000 1.133 135 L CA 0.498 55.271 54.840 -0.111 0.000 0.880 135 L CB 0.055 42.058 42.059 -0.093 0.000 1.033 135 L HN 0.102 nan 8.230 nan 0.000 0.450 136 M N 0.191 119.729 119.600 -0.104 0.000 2.911 136 M HA 0.185 4.670 4.480 0.007 0.000 0.381 136 M C -1.466 174.790 176.300 -0.073 0.000 1.287 136 M CA -0.770 54.474 55.300 -0.093 0.000 0.858 136 M CB 0.856 33.395 32.600 -0.101 0.000 1.385 136 M HN -0.142 nan 8.290 nan 0.000 0.504 137 P HA -0.131 nan 4.420 nan 0.000 0.228 137 P C 0.244 177.518 177.300 -0.043 0.000 1.151 137 P CA 1.392 64.460 63.100 -0.052 0.000 0.770 137 P CB 0.237 31.909 31.700 -0.047 0.000 0.786 138 E N -0.856 119.317 120.200 -0.045 0.000 2.511 138 E HA 0.323 4.677 4.350 0.007 0.000 0.209 138 E C 1.281 177.859 176.600 -0.038 0.000 0.986 138 E CA 0.469 56.846 56.400 -0.038 0.000 0.974 138 E CB 0.835 30.513 29.700 -0.037 0.000 1.030 138 E HN 0.269 nan 8.360 nan 0.000 0.490 139 G N 0.014 108.787 108.800 -0.045 0.000 2.409 139 G HA2 0.217 4.181 3.960 0.007 0.000 0.421 139 G HA3 0.217 4.181 3.960 0.007 0.000 0.421 139 G C 0.057 174.931 174.900 -0.043 0.000 1.259 139 G CA -0.189 44.886 45.100 -0.043 0.000 1.011 139 G HN 0.566 nan 8.290 nan 0.000 0.497 140 G N -1.893 106.887 108.800 -0.032 0.000 2.513 140 G HA2 0.725 4.689 3.960 0.007 0.000 0.182 140 G HA3 0.725 4.689 3.960 0.007 0.000 0.182 140 G C -0.567 174.330 174.900 -0.004 0.000 1.190 140 G CA 1.076 46.167 45.100 -0.014 0.000 0.987 140 G HN 2.232 nan 8.290 nan 0.000 0.479 141 S N -0.798 114.916 115.700 0.024 0.000 2.533 141 S HA 0.755 5.229 4.470 0.007 0.000 0.271 141 S C -1.522 173.103 174.600 0.042 0.000 1.143 141 S CA -0.579 57.638 58.200 0.027 0.000 0.891 141 S CB 1.050 64.279 63.200 0.048 0.000 1.105 141 S HN 0.735 nan 8.310 nan 0.000 0.468 142 I N 3.572 124.144 120.570 0.003 0.000 2.607 142 I HA 0.488 4.662 4.170 0.007 0.000 0.290 142 I C -1.232 174.866 176.117 -0.031 0.000 1.129 142 I CA -0.788 60.506 61.300 -0.010 0.000 1.042 142 I CB 2.257 40.229 38.000 -0.047 0.000 1.242 142 I HN 0.347 nan 8.210 nan 0.000 0.421 143 V N 4.780 124.669 119.914 -0.043 0.000 2.588 143 V HA 0.800 4.924 4.120 0.007 0.000 0.304 143 V C -0.264 175.709 176.094 -0.202 0.000 1.042 143 V CA -0.427 61.820 62.300 -0.088 0.000 0.877 143 V CB 1.854 33.648 31.823 -0.049 0.000 0.996 143 V HN 0.818 nan 8.190 nan 0.000 0.425 144 A N 3.260 125.991 122.820 -0.148 0.000 2.371 144 A HA 0.899 5.223 4.320 0.007 0.000 0.311 144 A C -0.295 177.247 177.584 -0.069 0.000 1.068 144 A CA -0.508 51.460 52.037 -0.115 0.000 0.744 144 A CB 1.817 20.764 19.000 -0.089 0.000 1.239 144 A HN 0.678 nan 8.150 nan 0.000 0.435 145 T N 1.182 115.720 114.554 -0.026 0.000 2.918 145 T HA 0.841 5.196 4.350 0.007 0.000 0.286 145 T C 0.080 174.853 174.700 0.122 0.000 1.026 145 T CA 0.078 62.208 62.100 0.049 0.000 1.031 145 T CB 1.638 70.571 68.868 0.108 0.000 1.046 145 T HN 1.329 nan 8.240 nan 0.000 0.479 146 T N 0.088 114.728 114.554 0.144 0.000 2.711 146 T HA 0.696 5.050 4.350 0.007 0.000 0.302 146 T C -2.199 172.677 174.700 0.292 0.000 1.373 146 T CA -0.519 61.702 62.100 0.202 0.000 1.000 146 T CB 1.755 70.712 68.868 0.147 0.000 1.483 146 T HN 0.666 nan 8.240 nan 0.000 0.499 165 A N 2.329 125.189 122.820 0.067 0.000 2.897 165 A HA 0.298 4.623 4.320 0.007 0.000 0.287 165 A C 0.034 177.651 177.584 0.054 0.000 1.748 165 A CA 0.290 52.360 52.037 0.056 0.000 1.397 165 A CB -0.767 18.269 19.000 0.059 0.000 1.049 165 A HN 0.339 nan 8.150 nan 0.000 0.592 166 S N 1.997 117.728 115.700 0.051 0.000 2.977 166 S HA 0.139 4.614 4.470 0.007 0.000 0.250 166 S C 1.110 175.740 174.600 0.050 0.000 1.005 166 S CA -0.454 57.780 58.200 0.056 0.000 1.081 166 S CB -0.054 63.183 63.200 0.061 0.000 1.018 166 S HN 0.660 nan 8.310 nan 0.000 0.539 167 L N 2.358 123.607 121.223 0.044 0.000 1.997 167 L HA -0.197 4.147 4.340 0.007 0.000 0.216 167 L C 2.505 179.397 176.870 0.038 0.000 1.074 167 L CA 2.308 57.169 54.840 0.034 0.000 0.763 167 L CB -0.326 41.753 42.059 0.033 0.000 0.890 167 L HN 0.568 nan 8.230 nan 0.000 0.434 168 E N -0.584 119.639 120.200 0.038 0.000 2.401 168 E HA -0.168 4.187 4.350 0.007 0.000 0.199 168 E C 1.570 178.211 176.600 0.067 0.000 1.023 168 E CA 0.971 57.389 56.400 0.030 0.000 0.859 168 E CB 0.096 29.810 29.700 0.024 0.000 0.780 168 E HN 0.549 nan 8.360 nan 0.000 0.523 169 A N 0.264 123.149 122.820 0.109 0.000 2.252 169 A HA 0.131 4.456 4.320 0.007 0.000 0.213 169 A C 1.376 179.146 177.584 0.310 0.000 1.188 169 A CA 0.126 52.301 52.037 0.230 0.000 0.863 169 A CB -0.049 19.079 19.000 0.212 0.000 0.893 169 A HN 0.327 nan 8.150 nan 0.000 0.495 170 N N -0.229 118.565 118.700 0.156 0.000 2.388 170 N HA -0.001 4.743 4.740 0.007 0.000 0.176 170 N C 1.128 176.723 175.510 0.141 0.000 1.062 170 N CA 0.586 53.748 53.050 0.187 0.000 0.895 170 N CB 0.232 38.759 38.487 0.067 0.000 1.018 170 N HN 0.147 nan 8.380 nan 0.000 0.456 171 V N 1.894 121.849 119.914 0.068 0.000 2.660 171 V HA -0.222 3.903 4.120 0.007 0.000 0.257 171 V C 2.081 178.189 176.094 0.022 0.000 1.088 171 V CA 1.745 64.055 62.300 0.017 0.000 1.106 171 V CB -0.343 31.478 31.823 -0.003 0.000 0.686 171 V HN 0.284 nan 8.190 nan 0.000 0.481 172 K N -2.016 118.412 120.400 0.046 0.000 2.276 172 K HA 0.043 4.368 4.320 0.007 0.000 0.198 172 K C 2.012 178.534 176.600 -0.130 0.000 1.052 172 K CA 0.632 56.881 56.287 -0.062 0.000 0.984 172 K CB -0.010 32.412 32.500 -0.130 0.000 0.836 172 K HN 0.470 nan 8.250 nan 0.000 0.490 173 Y N 1.073 121.362 120.300 -0.019 0.000 2.263 173 Y HA -0.086 4.468 4.550 0.007 0.000 0.292 173 Y C 1.968 177.856 175.900 -0.021 0.000 1.130 173 Y CA 0.719 58.809 58.100 -0.017 0.000 1.179 173 Y CB -0.015 38.437 38.460 -0.014 0.000 0.998 173 Y HN -0.057 nan 8.280 nan 0.000 0.532 174 L N -0.717 120.603 121.223 0.161 0.000 2.465 174 L HA -0.138 4.206 4.340 0.007 0.000 0.224 174 L C 2.368 179.250 176.870 0.019 0.000 1.145 174 L CA 0.680 55.562 54.840 0.069 0.000 0.834 174 L CB -0.458 41.621 42.059 0.033 0.000 0.944 174 L HN 0.282 nan 8.230 nan 0.000 0.451 175 A N -0.330 122.489 122.820 -0.001 0.000 1.898 175 A HA -0.149 4.176 4.320 0.007 0.000 0.214 175 A C 2.066 179.632 177.584 -0.031 0.000 1.183 175 A CA 0.755 52.777 52.037 -0.026 0.000 0.622 175 A CB -0.327 18.648 19.000 -0.041 0.000 0.824 175 A HN 0.254 nan 8.150 nan 0.000 0.444 176 L N 0.544 121.742 121.223 -0.041 0.000 1.943 176 L HA -0.173 4.171 4.340 0.007 0.000 0.215 176 L C 1.922 178.789 176.870 -0.006 0.000 1.074 176 L CA 2.642 57.462 54.840 -0.033 0.000 0.759 176 L CB -1.153 40.873 42.059 -0.055 0.000 0.888 176 L HN 0.459 nan 8.230 nan 0.000 0.433 177 D N -0.805 119.606 120.400 0.018 0.000 2.303 177 D HA -0.245 4.400 4.640 0.007 0.000 0.190 177 D C 1.849 178.155 176.300 0.009 0.000 1.011 177 D CA 2.030 56.043 54.000 0.022 0.000 0.860 177 D CB -0.184 40.640 40.800 0.040 0.000 0.961 177 D HN 0.216 nan 8.370 nan 0.000 0.453 178 L N -0.014 121.211 121.223 0.003 0.000 2.552 178 L HA 0.216 4.560 4.340 0.007 0.000 0.227 178 L C 2.395 179.256 176.870 -0.016 0.000 1.146 178 L CA 0.930 55.765 54.840 -0.008 0.000 0.858 178 L CB -1.445 40.602 42.059 -0.019 0.000 0.969 178 L HN 0.102 nan 8.230 nan 0.000 0.451 179 G N 1.091 109.882 108.800 -0.016 0.000 2.421 179 G HA2 -0.186 3.778 3.960 0.007 0.000 0.216 179 G HA3 -0.186 3.778 3.960 0.007 0.000 0.216 179 G C -0.469 174.420 174.900 -0.019 0.000 1.171 179 G CA 0.450 45.537 45.100 -0.021 0.000 0.775 179 G HN 0.337 nan 8.290 nan 0.000 0.543 180 P HA 0.027 nan 4.420 nan 0.000 0.226 180 P C 0.450 177.742 177.300 -0.014 0.000 1.146 180 P CA 0.956 64.048 63.100 -0.013 0.000 0.773 180 P CB 0.155 31.849 31.700 -0.009 0.000 0.772 181 D N -1.593 118.798 120.400 -0.016 0.000 2.463 181 D HA 0.074 4.719 4.640 0.007 0.000 0.224 181 D C 0.076 176.361 176.300 -0.025 0.000 1.174 181 D CA -0.184 53.804 54.000 -0.020 0.000 0.829 181 D CB -0.559 40.228 40.800 -0.021 0.000 0.993 181 D HN 0.017 nan 8.370 nan 0.000 0.497 182 N N 0.891 119.577 118.700 -0.024 0.000 2.735 182 N HA -0.183 4.561 4.740 0.007 0.000 0.248 182 N C -1.099 174.393 175.510 -0.029 0.000 1.083 182 N CA 0.386 53.421 53.050 -0.025 0.000 0.703 182 N CB -1.385 37.087 38.487 -0.024 0.000 1.005 182 N HN 0.350 nan 8.380 nan 0.000 0.550 183 I N 1.116 121.668 120.570 -0.031 0.000 2.330 183 I HA 0.284 4.458 4.170 0.007 0.000 0.289 183 I C 0.701 176.798 176.117 -0.033 0.000 1.001 183 I CA -0.715 60.565 61.300 -0.034 0.000 1.193 183 I CB 1.162 39.137 38.000 -0.041 0.000 1.345 183 I HN 0.048 nan 8.210 nan 0.000 0.461 184 R N 4.659 125.139 120.500 -0.033 0.000 2.582 184 R HA 0.622 4.967 4.340 0.007 0.000 0.271 184 R C -0.624 175.654 176.300 -0.037 0.000 1.078 184 R CA -0.538 55.540 56.100 -0.037 0.000 1.127 184 R CB 1.545 31.817 30.300 -0.046 0.000 1.038 184 R HN 0.455 nan 8.270 nan 0.000 0.500 185 V N 1.617 121.509 119.914 -0.037 0.000 2.808 185 V HA 0.530 4.654 4.120 0.007 0.000 0.308 185 V C -1.648 174.426 176.094 -0.034 0.000 1.099 185 V CA -0.630 61.647 62.300 -0.038 0.000 0.920 185 V CB 2.189 33.987 31.823 -0.041 0.000 1.014 185 V HN 0.804 nan 8.190 nan 0.000 0.425 186 N N 3.799 122.479 118.700 -0.034 0.000 2.264 186 N HA 0.796 5.540 4.740 0.007 0.000 0.288 186 N C -0.566 174.928 175.510 -0.028 0.000 1.094 186 N CA -0.038 52.997 53.050 -0.025 0.000 0.817 186 N CB 2.410 40.887 38.487 -0.016 0.000 1.604 186 N HN 1.088 nan 8.380 nan 0.000 0.473 187 A N 1.348 124.151 122.820 -0.029 0.000 2.269 187 A HA 0.843 5.168 4.320 0.007 0.000 0.327 187 A C -0.324 177.240 177.584 -0.035 0.000 1.112 187 A CA -0.415 51.600 52.037 -0.036 0.000 0.865 187 A CB 0.777 19.755 19.000 -0.037 0.000 1.227 187 A HN 0.638 nan 8.150 nan 0.000 0.498 188 I N -0.264 120.291 120.570 -0.026 0.000 2.934 188 I HA 0.514 4.688 4.170 0.007 0.000 0.306 188 I C -0.188 175.907 176.117 -0.037 0.000 1.110 188 I CA -0.281 61.005 61.300 -0.023 0.000 1.019 188 I CB 2.602 40.631 38.000 0.047 0.000 1.227 188 I HN 0.683 nan 8.210 nan 0.000 0.434 189 S N 4.026 119.681 115.700 -0.075 0.000 2.721 189 S HA 0.752 5.226 4.470 0.007 0.000 0.264 189 S C -0.833 173.770 174.600 0.005 0.000 1.161 189 S CA -0.616 57.552 58.200 -0.053 0.000 1.113 189 S CB 1.288 64.382 63.200 -0.176 0.000 1.079 189 S HN 0.731 nan 8.310 nan 0.000 0.479 190 A N 3.437 126.264 122.820 0.011 0.000 2.320 190 A HA 0.782 5.106 4.320 0.007 0.000 0.287 190 A C 0.950 178.378 177.584 -0.260 0.000 1.181 190 A CA -0.135 51.839 52.037 -0.106 0.000 0.831 190 A CB 0.052 18.976 19.000 -0.127 0.000 1.102 190 A HN 1.310 nan 8.150 nan 0.000 0.513 191 G N 1.916 110.594 108.800 -0.202 0.000 2.653 191 G HA2 0.496 4.460 3.960 0.007 0.000 0.265 191 G HA3 0.496 4.460 3.960 0.007 0.000 0.265 191 G C -2.689 171.839 174.900 -0.620 0.000 1.237 191 G CA -1.095 43.865 45.100 -0.233 0.000 0.946 191 G HN 0.551 nan 8.290 nan 0.000 0.522 192 P HA 0.330 nan 4.420 nan 0.000 0.279 192 P C -0.068 177.093 177.300 -0.232 0.000 1.239 192 P CA -0.220 62.613 63.100 -0.445 0.000 0.789 192 P CB 1.303 32.987 31.700 -0.028 0.000 0.933 193 I N -0.068 120.472 120.570 -0.050 0.000 3.522 193 I HA 0.542 4.716 4.170 0.007 0.000 0.292 193 I C 0.578 176.798 176.117 0.171 0.000 1.147 193 I CA -1.654 59.666 61.300 0.033 0.000 1.032 193 I CB 0.430 38.446 38.000 0.028 0.000 1.337 193 I HN 0.214 nan 8.210 nan 0.000 0.496 194 R N 2.424 123.029 120.500 0.175 0.000 2.483 194 R HA 0.234 4.578 4.340 0.007 0.000 0.329 194 R C -0.663 175.823 176.300 0.309 0.000 0.961 194 R CA 0.840 57.131 56.100 0.320 0.000 1.041 194 R CB -0.761 29.672 30.300 0.222 0.000 0.930 194 R HN 0.996 nan 8.270 nan 0.000 0.413 205 N N 0.254 119.119 118.700 0.276 0.000 2.409 205 N HA 0.063 4.807 4.740 0.007 0.000 0.174 205 N C 1.366 176.879 175.510 0.006 0.000 1.037 205 N CA 1.893 55.030 53.050 0.145 0.000 0.898 205 N CB 0.263 38.890 38.487 0.233 0.000 1.010 205 N HN 0.474 nan 8.380 nan 0.000 0.445 206 T N 0.165 114.735 114.554 0.027 0.000 2.755 206 T HA -0.065 4.289 4.350 0.007 0.000 0.251 206 T C 1.937 176.611 174.700 -0.043 0.000 1.044 206 T CA 1.046 63.146 62.100 0.001 0.000 1.154 206 T CB -0.757 68.128 68.868 0.028 0.000 0.866 206 T HN 0.271 nan 8.240 nan 0.000 0.416 207 I N 1.112 121.667 120.570 -0.025 0.000 2.462 207 I HA -0.137 4.038 4.170 0.007 0.000 0.259 207 I C 1.987 177.989 176.117 -0.190 0.000 1.156 207 I CA 0.965 62.226 61.300 -0.064 0.000 1.417 207 I CB -1.017 36.991 38.000 0.012 0.000 1.088 207 I HN 0.199 nan 8.210 nan 0.000 0.442 208 L N -0.185 120.885 121.223 -0.255 0.000 2.027 208 L HA -0.173 4.171 4.340 0.007 0.000 0.206 208 L C 2.295 179.017 176.870 -0.246 0.000 1.074 208 L CA 1.778 56.401 54.840 -0.363 0.000 0.745 208 L CB -0.263 41.504 42.059 -0.487 0.000 0.898 208 L HN 0.248 nan 8.230 nan 0.000 0.433 209 K N -0.471 119.829 120.400 -0.167 0.000 2.361 209 K HA -0.085 4.239 4.320 0.007 0.000 0.196 209 K C 1.602 178.128 176.600 -0.124 0.000 1.039 209 K CA 0.295 56.505 56.287 -0.128 0.000 1.001 209 K CB -0.007 32.445 32.500 -0.081 0.000 0.795 209 K HN 0.234 nan 8.250 nan 0.000 0.495 210 E N 0.780 120.902 120.200 -0.129 0.000 2.049 210 E HA -0.239 4.115 4.350 0.007 0.000 0.198 210 E C 1.337 177.819 176.600 -0.196 0.000 1.007 210 E CA 1.666 57.994 56.400 -0.120 0.000 0.809 210 E CB -0.041 29.596 29.700 -0.106 0.000 0.749 210 E HN 0.123 nan 8.360 nan 0.000 0.450 211 I N 1.398 121.760 120.570 -0.348 0.000 2.252 211 I HA -0.204 3.970 4.170 0.007 0.000 0.245 211 I C 2.258 178.235 176.117 -0.234 0.000 1.102 211 I CA 1.357 62.392 61.300 -0.441 0.000 1.385 211 I CB -0.619 36.980 38.000 -0.669 0.000 1.064 211 I HN 0.139 nan 8.210 nan 0.000 0.414 212 E N 0.689 120.780 120.200 -0.181 0.000 2.086 212 E HA -0.281 4.074 4.350 0.007 0.000 0.200 212 E C 1.797 178.347 176.600 -0.084 0.000 1.012 212 E CA 1.785 58.116 56.400 -0.116 0.000 0.812 212 E CB -0.164 29.479 29.700 -0.096 0.000 0.743 212 E HN 0.588 nan 8.360 nan 0.000 0.453 213 E N -0.459 119.696 120.200 -0.075 0.000 2.502 213 E HA -0.043 4.311 4.350 0.007 0.000 0.194 213 E C 0.655 177.238 176.600 -0.028 0.000 1.062 213 E CA 0.439 56.813 56.400 -0.044 0.000 0.867 213 E CB 0.254 29.935 29.700 -0.032 0.000 0.888 213 E HN 0.187 nan 8.360 nan 0.000 0.510 214 R N -0.625 119.854 120.500 -0.035 0.000 2.478 214 R HA 0.335 4.679 4.340 0.007 0.000 0.377 214 R C -0.283 176.052 176.300 0.058 0.000 0.853 214 R CA -0.075 56.036 56.100 0.019 0.000 1.113 214 R CB 0.494 30.834 30.300 0.067 0.000 1.725 214 R HN -0.019 nan 8.270 nan 0.000 0.524 215 A N 2.904 125.717 122.820 -0.011 0.000 2.451 215 A HA 0.358 4.683 4.320 0.007 0.000 0.266 215 A C -1.519 176.068 177.584 0.006 0.000 1.119 215 A CA -1.294 50.757 52.037 0.022 0.000 0.786 215 A CB 0.194 19.172 19.000 -0.037 0.000 1.061 215 A HN -0.083 nan 8.150 nan 0.000 0.503 216 P HA -0.249 nan 4.420 nan 0.000 0.224 216 P C 1.174 178.466 177.300 -0.013 0.000 1.130 216 P CA 1.282 64.375 63.100 -0.012 0.000 0.976 216 P CB -0.002 31.681 31.700 -0.027 0.000 0.781 217 L N -1.688 119.529 121.223 -0.011 0.000 2.675 217 L HA -0.014 4.330 4.340 0.007 0.000 0.238 217 L C 0.762 177.618 176.870 -0.022 0.000 1.155 217 L CA 1.277 56.109 54.840 -0.014 0.000 0.881 217 L CB -1.530 40.523 42.059 -0.010 0.000 1.008 217 L HN 0.129 nan 8.230 nan 0.000 0.443 218 K N 0.749 121.132 120.400 -0.027 0.000 3.016 218 K HA -0.230 4.094 4.320 0.007 0.000 0.262 218 K C 0.404 176.974 176.600 -0.050 0.000 1.043 218 K CA 0.764 57.029 56.287 -0.037 0.000 0.761 218 K CB -1.418 31.065 32.500 -0.029 0.000 1.230 218 K HN 0.710 nan 8.250 nan 0.000 0.485 219 R N -1.640 118.823 120.500 -0.060 0.000 2.921 219 R HA 0.411 4.755 4.340 0.007 0.000 0.268 219 R C -0.792 175.458 176.300 -0.084 0.000 1.008 219 R CA -0.931 55.127 56.100 -0.069 0.000 0.876 219 R CB 0.671 30.942 30.300 -0.048 0.000 1.395 219 R HN 0.099 nan 8.270 nan 0.000 0.443 220 N N -0.198 118.452 118.700 -0.083 0.000 2.577 220 N HA 0.494 5.239 4.740 0.007 0.000 0.285 220 N C -0.312 175.163 175.510 -0.059 0.000 1.309 220 N CA -0.736 52.263 53.050 -0.085 0.000 0.798 220 N CB 2.345 40.754 38.487 -0.129 0.000 1.463 220 N HN 0.440 nan 8.380 nan 0.000 0.518 221 V N -1.962 117.915 119.914 -0.061 0.000 3.170 221 V HA 0.497 4.621 4.120 0.007 0.000 0.309 221 V C -0.146 175.927 176.094 -0.036 0.000 1.071 221 V CA -0.454 61.820 62.300 -0.042 0.000 1.063 221 V CB 0.724 32.520 31.823 -0.045 0.000 1.123 221 V HN 0.984 nan 8.190 nan 0.000 0.464 222 D N -0.049 120.339 120.400 -0.020 0.000 2.781 222 D HA 0.329 4.973 4.640 0.007 0.000 0.295 222 D C 0.598 176.901 176.300 0.005 0.000 1.143 222 D CA -0.718 53.280 54.000 -0.004 0.000 1.076 222 D CB 0.981 41.784 40.800 0.006 0.000 1.444 222 D HN 0.320 nan 8.370 nan 0.000 0.567 223 Q N -0.627 119.190 119.800 0.028 0.000 2.152 223 Q HA -0.097 4.247 4.340 0.007 0.000 0.206 223 Q C 1.956 177.947 176.000 -0.016 0.000 0.985 223 Q CA 2.226 58.044 55.803 0.026 0.000 0.863 223 Q CB -0.532 28.245 28.738 0.066 0.000 0.904 223 Q HN 0.479 nan 8.270 nan 0.000 0.422 224 V N -1.391 118.508 119.914 -0.025 0.000 3.041 224 V HA -0.130 3.994 4.120 0.007 0.000 0.260 224 V C 1.613 177.686 176.094 -0.035 0.000 1.105 224 V CA 1.342 63.613 62.300 -0.049 0.000 1.125 224 V CB -0.136 31.649 31.823 -0.064 0.000 0.730 224 V HN 0.269 nan 8.190 nan 0.000 0.479 225 E N 0.545 120.733 120.200 -0.020 0.000 2.031 225 E HA -0.147 4.207 4.350 0.007 0.000 0.193 225 E C 2.268 178.865 176.600 -0.006 0.000 0.994 225 E CA 1.910 58.301 56.400 -0.014 0.000 0.800 225 E CB -0.248 29.445 29.700 -0.012 0.000 0.752 225 E HN 0.584 nan 8.360 nan 0.000 0.447 226 V N 0.698 120.612 119.914 0.001 0.000 2.469 226 V HA -0.225 3.899 4.120 0.007 0.000 0.251 226 V C 2.266 178.367 176.094 0.012 0.000 1.064 226 V CA 1.893 64.207 62.300 0.024 0.000 1.066 226 V CB -0.940 30.912 31.823 0.048 0.000 0.667 226 V HN 0.428 nan 8.190 nan 0.000 0.461 227 G N -0.469 108.310 108.800 -0.035 0.000 2.422 227 G HA2 -0.191 3.774 3.960 0.007 0.000 0.218 227 G HA3 -0.191 3.774 3.960 0.007 0.000 0.218 227 G C 1.671 176.541 174.900 -0.049 0.000 1.140 227 G CA 0.609 45.659 45.100 -0.083 0.000 0.775 227 G HN 0.468 nan 8.290 nan 0.000 0.545 228 K N -0.171 120.214 120.400 -0.026 0.000 1.973 228 K HA -0.041 4.283 4.320 0.007 0.000 0.210 228 K C 2.748 179.364 176.600 0.027 0.000 1.045 228 K CA 1.425 57.705 56.287 -0.012 0.000 0.937 228 K CB -0.707 31.783 32.500 -0.016 0.000 0.721 228 K HN 0.128 nan 8.250 nan 0.000 0.438 229 T N 1.553 116.131 114.554 0.041 0.000 2.635 229 T HA -0.319 4.035 4.350 0.007 0.000 0.265 229 T C 1.921 176.715 174.700 0.157 0.000 1.058 229 T CA 2.121 64.281 62.100 0.100 0.000 1.162 229 T CB -0.513 68.396 68.868 0.068 0.000 0.859 229 T HN 0.449 nan 8.240 nan 0.000 0.449 230 A N 1.405 124.291 122.820 0.110 0.000 1.873 230 A HA 0.036 4.360 4.320 0.007 0.000 0.218 230 A C 2.719 180.329 177.584 0.043 0.000 1.193 230 A CA 2.480 54.590 52.037 0.122 0.000 0.629 230 A CB -1.390 17.700 19.000 0.149 0.000 0.826 230 A HN 0.616 nan 8.150 nan 0.000 0.447 231 A N -1.316 121.500 122.820 -0.006 0.000 1.940 231 A HA -0.267 4.057 4.320 0.007 0.000 0.221 231 A C 2.160 179.757 177.584 0.020 0.000 1.190 231 A CA 2.091 54.102 52.037 -0.043 0.000 0.647 231 A CB -1.019 17.964 19.000 -0.028 0.000 0.821 231 A HN 0.998 nan 8.150 nan 0.000 0.457 232 Y N 0.275 120.552 120.300 -0.038 0.000 2.333 232 Y HA -0.111 4.443 4.550 0.006 0.000 0.290 232 Y C 1.785 177.672 175.900 -0.021 0.000 1.144 232 Y CA 1.545 59.630 58.100 -0.024 0.000 1.228 232 Y CB -0.132 38.320 38.460 -0.013 0.000 0.985 232 Y HN 0.248 nan 8.280 nan 0.000 0.542 233 L N -1.133 120.042 121.223 -0.079 0.000 2.013 233 L HA -0.161 4.183 4.340 0.007 0.000 0.204 233 L C 2.195 178.960 176.870 -0.175 0.000 1.081 233 L CA 0.605 55.335 54.840 -0.184 0.000 0.751 233 L CB -0.901 41.142 42.059 -0.027 0.000 0.901 233 L HN 0.190 nan 8.230 nan 0.000 0.440 234 L N 0.377 121.525 121.223 -0.126 0.000 2.137 234 L HA -0.173 4.172 4.340 0.007 0.000 0.213 234 L C 1.866 178.683 176.870 -0.090 0.000 1.085 234 L CA 1.050 55.819 54.840 -0.118 0.000 0.760 234 L CB -1.493 40.323 42.059 -0.405 0.000 0.893 234 L HN 0.317 nan 8.230 nan 0.000 0.434 235 S N -0.183 115.432 115.700 -0.141 0.000 2.563 235 S HA -0.103 4.371 4.470 0.007 0.000 0.269 235 S C 1.032 175.573 174.600 -0.098 0.000 1.364 235 S CA 0.015 58.157 58.200 -0.095 0.000 1.010 235 S CB 0.481 63.639 63.200 -0.071 0.000 0.877 235 S HN 0.311 nan 8.310 nan 0.000 0.549 236 D N 1.057 121.429 120.400 -0.047 0.000 2.363 236 D HA 0.090 4.734 4.640 0.007 0.000 0.220 236 D C 1.237 177.500 176.300 -0.061 0.000 0.994 236 D CA 0.299 54.271 54.000 -0.046 0.000 0.890 236 D CB -0.193 40.601 40.800 -0.011 0.000 0.906 236 D HN 0.379 nan 8.370 nan 0.000 0.530 237 L N 0.325 121.507 121.223 -0.069 0.000 2.554 237 L HA 0.029 4.373 4.340 0.007 0.000 0.226 237 L C 1.636 178.446 176.870 -0.101 0.000 1.137 237 L CA 0.720 55.557 54.840 -0.005 0.000 0.863 237 L CB -0.256 41.872 42.059 0.114 0.000 0.985 237 L HN -0.064 nan 8.230 nan 0.000 0.451 238 S N -3.642 111.810 115.700 -0.414 0.000 2.597 238 S HA 0.018 4.492 4.470 0.007 0.000 0.224 238 S C 1.936 176.389 174.600 -0.245 0.000 0.955 238 S CA 0.441 58.246 58.200 -0.659 0.000 0.933 238 S CB -0.066 62.560 63.200 -0.957 0.000 0.788 238 S HN 0.236 nan 8.310 nan 0.000 0.488 239 S N 1.551 117.170 115.700 -0.134 0.000 2.428 239 S HA -0.101 4.374 4.470 0.007 0.000 0.240 239 S C 1.618 176.189 174.600 -0.048 0.000 1.036 239 S CA 1.632 59.789 58.200 -0.072 0.000 1.009 239 S CB -0.774 62.406 63.200 -0.034 0.000 0.803 239 S HN 0.816 nan 8.310 nan 0.000 0.486 240 G N -0.348 108.432 108.800 -0.034 0.000 3.277 240 G HA2 0.416 4.380 3.960 0.007 0.000 0.243 240 G HA3 0.416 4.380 3.960 0.007 0.000 0.243 240 G C -0.310 174.580 174.900 -0.017 0.000 1.107 240 G CA -0.091 44.999 45.100 -0.017 0.000 0.771 240 G HN 0.357 nan 8.290 nan 0.000 0.544 241 V N 0.539 120.434 119.914 -0.032 0.000 2.409 241 V HA 0.760 4.884 4.120 0.007 0.000 0.291 241 V C -0.173 175.901 176.094 -0.033 0.000 1.020 241 V CA -0.464 61.824 62.300 -0.019 0.000 0.848 241 V CB 1.459 33.280 31.823 -0.004 0.000 0.990 241 V HN 0.090 nan 8.190 nan 0.000 0.430 242 T N 2.543 117.083 114.554 -0.024 0.000 2.942 242 T HA 0.574 4.928 4.350 0.007 0.000 0.327 242 T C 0.436 175.117 174.700 -0.031 0.000 1.360 242 T CA 0.596 62.677 62.100 -0.031 0.000 1.055 242 T CB 1.409 70.256 68.868 -0.035 0.000 1.261 242 T HN 1.829 nan 8.240 nan 0.000 0.485 243 G N 2.571 111.351 108.800 -0.033 0.000 2.249 243 G HA2 -0.156 3.809 3.960 0.007 0.000 0.273 243 G HA3 -0.156 3.809 3.960 0.007 0.000 0.273 243 G C -0.080 174.802 174.900 -0.030 0.000 1.036 243 G CA 0.566 45.644 45.100 -0.037 0.000 0.824 243 G HN 0.684 nan 8.290 nan 0.000 0.504 244 E N -0.368 119.821 120.200 -0.019 0.000 2.232 244 E HA 0.477 4.831 4.350 0.007 0.000 0.264 244 E C -0.098 176.490 176.600 -0.020 0.000 0.973 244 E CA -0.935 55.458 56.400 -0.011 0.000 0.849 244 E CB 1.203 30.911 29.700 0.013 0.000 1.198 244 E HN 0.386 nan 8.360 nan 0.000 0.407 245 N N 1.516 120.195 118.700 -0.036 0.000 2.354 245 N HA 0.355 5.099 4.740 0.007 0.000 0.287 245 N C -1.100 174.343 175.510 -0.111 0.000 1.016 245 N CA -0.350 52.649 53.050 -0.086 0.000 0.871 245 N CB 0.822 39.244 38.487 -0.108 0.000 1.299 245 N HN 0.248 nan 8.380 nan 0.000 0.482 246 I N 3.249 123.747 120.570 -0.119 0.000 2.390 246 I HA 0.161 4.336 4.170 0.007 0.000 0.283 246 I C -0.502 175.528 176.117 -0.145 0.000 1.016 246 I CA -0.648 60.599 61.300 -0.089 0.000 1.151 246 I CB 0.955 38.956 38.000 0.002 0.000 1.293 246 I HN 0.568 nan 8.210 nan 0.000 0.458 247 H N 4.665 123.666 119.070 -0.116 0.000 3.138 247 H HA 0.129 4.689 4.556 0.007 0.000 0.275 247 H C -0.082 175.242 175.328 -0.006 0.000 0.997 247 H CA 0.277 56.282 56.048 -0.073 0.000 1.460 247 H CB 0.569 30.211 29.762 -0.200 0.000 1.524 247 H HN 0.278 nan 8.280 nan 0.000 0.532 248 V N 4.662 124.635 119.914 0.099 0.000 2.217 248 V HA 0.074 4.198 4.120 0.007 0.000 0.264 248 V C 0.403 176.541 176.094 0.072 0.000 1.107 248 V CA -0.120 62.220 62.300 0.066 0.000 0.913 248 V CB 0.420 32.262 31.823 0.032 0.000 1.153 248 V HN 0.937 nan 8.190 nan 0.000 0.469 249 D N 1.342 121.818 120.400 0.127 0.000 2.563 249 D HA 0.027 4.671 4.640 0.007 0.000 0.256 249 D C 0.725 177.104 176.300 0.132 0.000 1.400 249 D CA 0.481 54.578 54.000 0.161 0.000 0.800 249 D CB 0.752 41.732 40.800 0.299 0.000 1.145 249 D HN 0.244 nan 8.370 nan 0.000 0.501 250 S N -0.902 114.846 115.700 0.080 0.000 3.146 250 S HA -0.180 4.294 4.470 0.007 0.000 0.285 250 S C 1.375 176.007 174.600 0.053 0.000 1.293 250 S CA 2.308 60.533 58.200 0.042 0.000 1.137 250 S CB -1.356 61.840 63.200 -0.007 0.000 1.357 250 S HN 1.392 nan 8.310 nan 0.000 0.678 251 G N -0.955 107.902 108.800 0.096 0.000 2.352 251 G HA2 -0.286 3.679 3.960 0.007 0.000 0.204 251 G HA3 -0.286 3.679 3.960 0.007 0.000 0.204 251 G C 0.470 175.311 174.900 -0.099 0.000 1.004 251 G CA 0.453 45.547 45.100 -0.009 0.000 0.648 251 G HN 0.756 nan 8.290 nan 0.000 0.491 252 F N 3.251 123.133 119.950 -0.113 0.000 2.373 252 F HA 0.010 4.542 4.527 0.007 0.000 0.300 252 F C 2.268 177.977 175.800 -0.153 0.000 1.080 252 F CA 1.578 59.509 58.000 -0.115 0.000 1.417 252 F CB -0.469 38.508 39.000 -0.038 0.000 1.070 252 F HN 0.615 nan 8.300 nan 0.000 0.546 253 H N -1.016 117.937 119.070 -0.196 0.000 2.570 253 H HA 0.324 4.884 4.556 0.007 0.000 0.280 253 H C 0.568 175.689 175.328 -0.345 0.000 1.038 253 H CA 0.756 56.531 56.048 -0.454 0.000 1.186 253 H CB -0.478 28.703 29.762 -0.968 0.000 1.339 253 H HN 0.098 nan 8.280 nan 0.000 0.615 254 A N 1.179 123.651 122.820 -0.579 0.000 3.045 254 A HA 0.491 4.815 4.320 0.007 0.000 0.244 254 A C -0.184 177.241 177.584 -0.266 0.000 0.917 254 A CA -0.271 51.518 52.037 -0.413 0.000 1.075 254 A CB -0.418 18.267 19.000 -0.525 0.000 1.202 254 A HN 0.571 nan 8.150 nan 0.000 0.486 255 I N -3.211 117.206 120.570 -0.256 0.000 2.800 255 I HA 0.562 4.736 4.170 0.007 0.000 0.294 255 I C -0.625 175.376 176.117 -0.194 0.000 1.538 255 I CA -0.824 60.368 61.300 -0.180 0.000 1.010 255 I CB 1.267 39.199 38.000 -0.115 0.000 1.381 255 I HN 0.124 nan 8.210 nan 0.000 0.462 256 K N 0.000 120.332 120.400 -0.113 0.000 2.780 256 K HA 0.000 4.324 4.320 0.007 0.000 0.191 256 K CA 0.000 56.240 56.287 -0.078 0.000 0.838 256 K CB 0.000 32.477 32.500 -0.038 0.000 1.064 256 K HN 0.000 nan 8.250 nan 0.000 0.543