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 1lfo_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNFSGKYQVQ SQENFEPFMK AMGLPEDLIQ KGKDIKGVSE IVHEGKKVKL DATA SEQUENCE TITYGSKVIH NEFTLGEEXE LETMTGEKVK AVVKMEGDNK MVTTFKGIKS DATA SEQUENCE VTEFNGDTIT NTMTLGDIVY KRVSKRI 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 0.000 176.070 176.300 -0.384 0.000 1.140 1 M CA 0.000 55.140 55.300 -0.267 0.000 0.988 1 M CB 0.000 32.519 32.600 -0.136 0.000 1.302 2 N N 1.057 119.359 118.700 -0.665 0.000 3.351 2 N HA -0.176 4.565 4.740 0.001 0.000 0.282 2 N C -1.133 174.195 175.510 -0.303 0.000 1.898 2 N CA 0.709 53.473 53.050 -0.476 0.000 2.037 2 N CB -0.902 37.420 38.487 -0.276 0.000 0.724 2 N HN 0.360 nan 8.380 nan 0.000 0.535 3 F N 1.062 121.081 119.950 0.115 0.000 2.647 3 F HA 0.341 4.869 4.527 0.000 0.000 0.300 3 F C 1.355 177.214 175.800 0.099 0.000 1.106 3 F CA -0.446 57.463 58.000 -0.151 0.000 1.313 3 F CB -0.180 38.371 39.000 -0.747 0.000 1.007 3 F HN 0.212 nan 8.300 nan 0.000 0.536 4 S N 0.665 116.508 115.700 0.238 0.000 2.568 4 S HA 0.528 4.998 4.470 0.001 0.000 0.282 4 S C 0.683 175.397 174.600 0.190 0.000 1.338 4 S CA 0.487 58.805 58.200 0.198 0.000 1.045 4 S CB 0.624 63.880 63.200 0.094 0.000 0.873 4 S HN 0.687 nan 8.310 nan 0.000 0.516 5 G N 1.222 110.094 108.800 0.120 0.000 2.359 5 G HA2 0.235 4.196 3.960 0.001 0.000 0.314 5 G HA3 0.235 4.196 3.960 0.001 0.000 0.314 5 G C -1.704 173.061 174.900 -0.225 0.000 1.364 5 G CA -1.022 44.000 45.100 -0.129 0.000 0.978 5 G HN 0.650 nan 8.290 nan 0.000 0.615 6 K N 0.062 120.209 120.400 -0.422 0.000 2.244 6 K HA 0.757 5.078 4.320 0.001 0.000 0.260 6 K C -1.270 175.053 176.600 -0.462 0.000 0.951 6 K CA -0.775 55.364 56.287 -0.247 0.000 0.826 6 K CB 1.064 33.495 32.500 -0.115 0.000 1.108 6 K HN 0.495 nan 8.250 nan 0.000 0.433 7 Y N 0.765 121.084 120.300 0.031 0.000 2.576 7 Y HA 0.359 4.910 4.550 0.001 0.000 0.346 7 Y C -0.471 175.422 175.900 -0.013 0.000 1.018 7 Y CA -0.934 57.175 58.100 0.016 0.000 1.050 7 Y CB 2.202 40.677 38.460 0.026 0.000 1.280 7 Y HN 0.492 nan 8.280 nan 0.000 0.474 8 Q N 0.801 120.680 119.800 0.131 0.000 2.372 8 Q HA 0.646 4.987 4.340 0.001 0.000 0.273 8 Q C -1.702 174.307 176.000 0.016 0.000 1.078 8 Q CA -0.934 54.889 55.803 0.034 0.000 0.806 8 Q CB 2.274 31.005 28.738 -0.011 0.000 1.332 8 Q HN 0.625 nan 8.270 nan 0.000 0.435 9 V N 4.166 124.065 119.914 -0.024 0.000 2.673 9 V HA -0.066 4.055 4.120 0.001 0.000 0.303 9 V C 0.587 176.662 176.094 -0.032 0.000 1.046 9 V CA 0.465 62.749 62.300 -0.028 0.000 1.126 9 V CB 1.142 32.949 31.823 -0.027 0.000 0.934 9 V HN 0.886 nan 8.190 nan 0.000 0.487 10 Q N 2.309 122.092 119.800 -0.027 0.000 2.442 10 Q HA 0.211 4.551 4.340 0.001 0.000 0.228 10 Q C 0.648 176.632 176.000 -0.027 0.000 0.902 10 Q CA 0.803 56.591 55.803 -0.025 0.000 0.933 10 Q CB 0.979 29.706 28.738 -0.018 0.000 1.071 10 Q HN 0.935 nan 8.270 nan 0.000 0.562 11 S N 0.218 115.900 115.700 -0.030 0.000 2.565 11 S HA 0.614 5.084 4.470 0.001 0.000 0.269 11 S C -1.358 173.229 174.600 -0.022 0.000 1.153 11 S CA -0.864 57.322 58.200 -0.022 0.000 0.835 11 S CB 2.194 65.381 63.200 -0.021 0.000 1.122 11 S HN 0.159 nan 8.310 nan 0.000 0.462 12 Q N 0.415 120.221 119.800 0.010 0.000 2.472 12 Q HA 0.653 4.993 4.340 0.001 0.000 0.281 12 Q C -1.857 174.207 176.000 0.106 0.000 0.997 12 Q CA -0.930 54.901 55.803 0.046 0.000 0.828 12 Q CB 1.887 30.716 28.738 0.152 0.000 1.443 12 Q HN 0.759 nan 8.270 nan 0.000 0.390 13 E N 1.087 121.362 120.200 0.125 0.000 2.238 13 E HA 0.355 4.706 4.350 0.001 0.000 0.267 13 E C -0.765 175.998 176.600 0.271 0.000 0.887 13 E CA -1.005 55.483 56.400 0.148 0.000 0.769 13 E CB 1.171 30.910 29.700 0.066 0.000 1.187 13 E HN 0.707 nan 8.360 nan 0.000 0.416 14 N N 1.295 120.130 118.700 0.225 0.000 2.735 14 N HA -0.234 4.506 4.740 0.001 0.000 0.248 14 N C 0.106 175.736 175.510 0.200 0.000 1.083 14 N CA 0.614 53.789 53.050 0.208 0.000 0.703 14 N CB -1.412 37.182 38.487 0.178 0.000 1.005 14 N HN 0.567 nan 8.380 nan 0.000 0.550 15 F N 0.956 120.938 119.950 0.052 0.000 2.113 15 F HA -0.095 4.433 4.527 0.001 0.000 0.297 15 F C 2.303 178.016 175.800 -0.144 0.000 1.103 15 F CA 2.082 59.954 58.000 -0.212 0.000 1.248 15 F CB -0.028 38.951 39.000 -0.035 0.000 0.999 15 F HN 0.234 nan 8.300 nan 0.000 0.475 16 E N 0.132 120.334 120.200 0.005 0.000 2.031 16 E HA -0.178 4.173 4.350 0.001 0.000 0.193 16 E C -0.513 176.004 176.600 -0.138 0.000 0.994 16 E CA 1.566 57.911 56.400 -0.092 0.000 0.800 16 E CB -0.988 28.754 29.700 0.069 0.000 0.752 16 E HN 0.278 nan 8.360 nan 0.000 0.447 17 P HA -0.148 nan 4.420 nan 0.000 0.215 17 P C 1.050 178.302 177.300 -0.080 0.000 1.157 17 P CA 1.052 64.126 63.100 -0.044 0.000 0.863 17 P CB -0.140 31.570 31.700 0.016 0.000 0.787 18 F N -0.699 119.122 119.950 -0.216 0.000 2.102 18 F HA -0.203 4.324 4.527 0.000 0.000 0.298 18 F C 2.182 177.787 175.800 -0.325 0.000 1.105 18 F CA 1.648 59.500 58.000 -0.245 0.000 1.239 18 F CB -0.587 38.247 39.000 -0.276 0.000 0.991 18 F HN -0.226 nan 8.300 nan 0.000 0.474 19 M N 0.556 119.965 119.600 -0.319 0.000 2.159 19 M HA -0.167 4.313 4.480 0.001 0.000 0.263 19 M C 2.090 178.192 176.300 -0.330 0.000 1.063 19 M CA 1.551 56.594 55.300 -0.427 0.000 1.110 19 M CB -0.656 31.485 32.600 -0.765 0.000 1.374 19 M HN 0.004 nan 8.290 nan 0.000 0.411 20 K N -0.843 119.393 120.400 -0.272 0.000 2.009 20 K HA -0.101 4.219 4.320 0.001 0.000 0.210 20 K C 1.770 178.247 176.600 -0.204 0.000 1.049 20 K CA 1.580 57.751 56.287 -0.193 0.000 0.929 20 K CB -0.311 32.105 32.500 -0.139 0.000 0.714 20 K HN 0.353 nan 8.250 nan 0.000 0.440 21 A N 0.260 122.930 122.820 -0.250 0.000 2.178 21 A HA -0.110 4.211 4.320 0.001 0.000 0.218 21 A C 1.749 179.150 177.584 -0.305 0.000 1.157 21 A CA 1.129 53.009 52.037 -0.261 0.000 0.689 21 A CB -0.209 18.619 19.000 -0.285 0.000 0.787 21 A HN 0.214 nan 8.150 nan 0.000 0.465 22 M N -1.803 117.584 119.600 -0.356 0.000 2.541 22 M HA 0.158 4.639 4.480 0.001 0.000 0.252 22 M C 1.471 177.667 176.300 -0.173 0.000 1.125 22 M CA 0.616 55.739 55.300 -0.295 0.000 1.091 22 M CB -0.796 31.609 32.600 -0.326 0.000 1.420 22 M HN 0.783 nan 8.290 nan 0.000 0.486 23 G N 1.052 109.756 108.800 -0.160 0.000 2.137 23 G HA2 -0.180 3.780 3.960 0.001 0.000 0.237 23 G HA3 -0.180 3.780 3.960 0.001 0.000 0.237 23 G C 0.046 174.889 174.900 -0.096 0.000 1.002 23 G CA -0.173 44.861 45.100 -0.110 0.000 0.702 23 G HN 0.408 nan 8.290 nan 0.000 0.515 24 L N 2.048 123.199 121.223 -0.120 0.000 2.410 24 L HA 0.349 4.689 4.340 0.001 0.000 0.273 24 L C -1.292 175.528 176.870 -0.082 0.000 1.144 24 L CA -1.110 53.669 54.840 -0.101 0.000 0.863 24 L CB 0.447 42.421 42.059 -0.142 0.000 1.140 24 L HN 0.038 nan 8.230 nan 0.000 0.463 25 P HA 0.014 nan 4.420 nan 0.000 0.263 25 P C 0.305 177.588 177.300 -0.028 0.000 1.195 25 P CA -0.067 63.011 63.100 -0.037 0.000 0.762 25 P CB 0.604 32.291 31.700 -0.022 0.000 0.799 26 E N 2.916 123.099 120.200 -0.027 0.000 2.246 26 E HA -0.332 4.019 4.350 0.001 0.000 0.232 26 E C 1.528 178.132 176.600 0.008 0.000 1.087 26 E CA 2.514 58.905 56.400 -0.014 0.000 0.964 26 E CB -1.058 28.636 29.700 -0.010 0.000 0.827 26 E HN 0.638 nan 8.360 nan 0.000 0.476 27 D N 0.924 121.331 120.400 0.011 0.000 2.123 27 D HA -0.211 4.430 4.640 0.001 0.000 0.196 27 D C 2.084 178.408 176.300 0.040 0.000 0.992 27 D CA 1.260 55.274 54.000 0.024 0.000 0.833 27 D CB -0.489 40.322 40.800 0.019 0.000 0.954 27 D HN 0.264 nan 8.370 nan 0.000 0.455 28 L N 0.339 121.581 121.223 0.033 0.000 2.046 28 L HA -0.113 4.228 4.340 0.001 0.000 0.208 28 L C 2.915 179.844 176.870 0.098 0.000 1.077 28 L CA 0.735 55.605 54.840 0.051 0.000 0.747 28 L CB -0.372 41.701 42.059 0.022 0.000 0.896 28 L HN -0.005 nan 8.230 nan 0.000 0.432 29 I N -0.610 120.003 120.570 0.072 0.000 2.163 29 I HA -0.316 3.854 4.170 0.001 0.000 0.243 29 I C 2.767 179.030 176.117 0.242 0.000 1.085 29 I CA 1.180 62.563 61.300 0.138 0.000 1.347 29 I CB -0.379 37.624 38.000 0.005 0.000 1.044 29 I HN 0.375 nan 8.210 nan 0.000 0.408 30 Q N 0.980 120.858 119.800 0.129 0.000 2.084 30 Q HA -0.209 4.131 4.340 0.001 0.000 0.202 30 Q C 2.190 178.249 176.000 0.100 0.000 0.978 30 Q CA 1.663 57.529 55.803 0.106 0.000 0.844 30 Q CB -0.262 28.514 28.738 0.063 0.000 0.898 30 Q HN 0.540 nan 8.270 nan 0.000 0.426 31 K N -0.451 120.007 120.400 0.097 0.000 1.991 31 K HA -0.044 4.276 4.320 0.001 0.000 0.207 31 K C 2.093 178.751 176.600 0.098 0.000 1.045 31 K CA 1.222 57.559 56.287 0.085 0.000 0.937 31 K CB -0.453 32.094 32.500 0.079 0.000 0.720 31 K HN 0.277 nan 8.250 nan 0.000 0.438 32 G N 1.520 110.407 108.800 0.144 0.000 2.559 32 G HA2 -0.247 3.713 3.960 0.001 0.000 0.216 32 G HA3 -0.247 3.713 3.960 0.001 0.000 0.216 32 G C 1.292 176.072 174.900 -0.199 0.000 1.126 32 G CA 0.422 45.600 45.100 0.130 0.000 0.778 32 G HN 0.234 nan 8.290 nan 0.000 0.543 33 K N 0.194 120.523 120.400 -0.118 0.000 2.152 33 K HA -0.109 4.211 4.320 0.001 0.000 0.206 33 K C 0.924 177.360 176.600 -0.274 0.000 1.048 33 K CA 1.523 57.617 56.287 -0.322 0.000 0.933 33 K CB 0.040 32.592 32.500 0.088 0.000 0.721 33 K HN 0.099 nan 8.250 nan 0.000 0.447 34 D N 0.066 120.400 120.400 -0.111 0.000 2.479 34 D HA 0.184 4.824 4.640 0.001 0.000 0.218 34 D C -0.439 175.828 176.300 -0.055 0.000 1.177 34 D CA -0.060 53.897 54.000 -0.072 0.000 0.830 34 D CB 0.509 41.293 40.800 -0.027 0.000 1.014 34 D HN 0.169 nan 8.370 nan 0.000 0.503 35 I N 1.169 121.720 120.570 -0.032 0.000 2.331 35 I HA 0.142 4.312 4.170 0.001 0.000 0.292 35 I C 0.362 176.386 176.117 -0.155 0.000 0.998 35 I CA -0.599 60.676 61.300 -0.043 0.000 1.267 35 I CB 1.250 39.292 38.000 0.070 0.000 1.386 35 I HN -0.525 nan 8.210 nan 0.000 0.476 36 K N 5.257 125.539 120.400 -0.196 0.000 2.180 36 K HA 0.285 4.605 4.320 0.001 0.000 0.250 36 K C 0.291 176.671 176.600 -0.366 0.000 1.135 36 K CA -0.136 56.023 56.287 -0.213 0.000 1.037 36 K CB 0.481 32.907 32.500 -0.123 0.000 1.624 36 K HN 0.707 nan 8.250 nan 0.000 0.382 37 G N 0.747 109.104 108.800 -0.737 0.000 2.614 37 G HA2 0.204 4.165 3.960 0.001 0.000 0.239 37 G HA3 0.204 4.165 3.960 0.001 0.000 0.239 37 G C -0.581 174.111 174.900 -0.347 0.000 1.240 37 G CA -0.441 44.091 45.100 -0.947 0.000 0.842 37 G HN 0.329 nan 8.290 nan 0.000 0.584 38 V N 0.682 120.465 119.914 -0.218 0.000 2.513 38 V HA 0.545 4.665 4.120 0.001 0.000 0.299 38 V C 0.087 176.196 176.094 0.025 0.000 1.035 38 V CA -0.542 61.725 62.300 -0.056 0.000 0.889 38 V CB 1.906 33.701 31.823 -0.047 0.000 0.988 38 V HN 0.750 nan 8.190 nan 0.000 0.440 39 S N 3.414 119.176 115.700 0.103 0.000 2.502 39 S HA 0.515 4.985 4.470 0.001 0.000 0.304 39 S C -0.647 174.081 174.600 0.214 0.000 1.097 39 S CA -0.627 57.663 58.200 0.150 0.000 1.045 39 S CB 1.585 64.875 63.200 0.151 0.000 1.019 39 S HN 0.830 nan 8.310 nan 0.000 0.481 40 E N 3.142 123.439 120.200 0.162 0.000 2.176 40 E HA 0.559 4.910 4.350 0.001 0.000 0.267 40 E C -1.305 175.401 176.600 0.177 0.000 0.893 40 E CA -0.517 55.981 56.400 0.163 0.000 0.761 40 E CB 0.794 30.549 29.700 0.092 0.000 1.133 40 E HN 0.541 nan 8.360 nan 0.000 0.409 41 I N 3.999 124.709 120.570 0.235 0.000 2.474 41 I HA 0.359 4.529 4.170 0.001 0.000 0.294 41 I C -0.886 175.324 176.117 0.156 0.000 1.005 41 I CA -1.144 60.279 61.300 0.206 0.000 1.113 41 I CB 2.048 40.230 38.000 0.303 0.000 1.289 41 I HN 0.297 nan 8.210 nan 0.000 0.436 42 V N 5.322 125.298 119.914 0.103 0.000 2.380 42 V HA 0.255 4.376 4.120 0.001 0.000 0.286 42 V C -0.543 175.612 176.094 0.101 0.000 1.015 42 V CA -0.503 61.848 62.300 0.085 0.000 0.834 42 V CB 1.213 33.066 31.823 0.050 0.000 1.009 42 V HN 0.675 nan 8.190 nan 0.000 0.428 43 H N 4.749 123.810 119.070 -0.015 0.000 2.541 43 H HA 0.519 5.076 4.556 0.001 0.000 0.316 43 H C -0.685 174.594 175.328 -0.080 0.000 1.043 43 H CA -0.550 55.464 56.048 -0.056 0.000 1.232 43 H CB 1.068 30.779 29.762 -0.085 0.000 1.406 43 H HN 0.652 nan 8.280 nan 0.000 0.469 44 E N 4.549 124.779 120.200 0.050 0.000 2.460 44 E HA 0.227 4.577 4.350 0.001 0.000 0.249 44 E C 0.454 177.003 176.600 -0.085 0.000 0.962 44 E CA -0.056 56.288 56.400 -0.094 0.000 0.787 44 E CB 1.828 31.504 29.700 -0.041 0.000 1.341 44 E HN 1.087 nan 8.360 nan 0.000 0.407 45 G N 3.772 112.439 108.800 -0.223 0.000 2.543 45 G HA2 -0.394 3.566 3.960 0.001 0.000 0.286 45 G HA3 -0.394 3.566 3.960 0.001 0.000 0.286 45 G C 0.614 175.536 174.900 0.035 0.000 1.153 45 G CA 0.313 45.343 45.100 -0.115 0.000 0.968 45 G HN 0.476 nan 8.290 nan 0.000 0.544 46 K N 0.833 121.275 120.400 0.070 0.000 2.417 46 K HA 0.182 4.503 4.320 0.001 0.000 0.196 46 K C 0.714 177.380 176.600 0.110 0.000 1.023 46 K CA 0.362 56.723 56.287 0.123 0.000 1.122 46 K CB 0.389 32.944 32.500 0.091 0.000 0.850 46 K HN 0.332 nan 8.250 nan 0.000 0.521 47 K N 1.642 122.094 120.400 0.087 0.000 2.253 47 K HA 0.179 4.499 4.320 0.001 0.000 0.277 47 K C -1.080 175.513 176.600 -0.010 0.000 1.053 47 K CA -0.316 55.983 56.287 0.019 0.000 0.892 47 K CB 1.051 33.556 32.500 0.008 0.000 1.102 47 K HN -0.255 nan 8.250 nan 0.000 0.469 48 V N 5.251 125.020 119.914 -0.242 0.000 2.378 48 V HA 0.334 4.454 4.120 0.001 0.000 0.288 48 V C -0.479 175.337 176.094 -0.463 0.000 1.016 48 V CA -0.835 61.227 62.300 -0.397 0.000 0.840 48 V CB 1.370 32.773 31.823 -0.700 0.000 0.994 48 V HN 0.711 nan 8.190 nan 0.000 0.431 49 K N 4.389 124.667 120.400 -0.203 0.000 2.316 49 K HA 0.604 4.924 4.320 0.001 0.000 0.267 49 K C -1.315 175.256 176.600 -0.049 0.000 1.025 49 K CA -0.663 55.558 56.287 -0.110 0.000 0.896 49 K CB 1.228 33.713 32.500 -0.024 0.000 1.124 49 K HN 0.531 nan 8.250 nan 0.000 0.451 50 L N 3.494 124.701 121.223 -0.027 0.000 2.313 50 L HA 0.482 4.823 4.340 0.001 0.000 0.283 50 L C -1.200 175.718 176.870 0.081 0.000 1.013 50 L CA 0.188 55.063 54.840 0.058 0.000 0.816 50 L CB 2.048 44.172 42.059 0.110 0.000 1.236 50 L HN 0.493 nan 8.230 nan 0.000 0.419 51 T N 6.577 121.172 114.554 0.068 0.000 2.840 51 T HA 0.607 4.957 4.350 0.001 0.000 0.287 51 T C -0.402 174.306 174.700 0.015 0.000 0.991 51 T CA -0.128 61.966 62.100 -0.009 0.000 0.964 51 T CB 0.821 69.682 68.868 -0.012 0.000 0.954 51 T HN 0.426 nan 8.240 nan 0.000 0.438 52 I N 2.959 123.529 120.570 0.000 0.000 2.389 52 I HA 0.385 4.555 4.170 0.001 0.000 0.288 52 I C -0.020 176.147 176.117 0.083 0.000 0.999 52 I CA -0.632 60.720 61.300 0.087 0.000 1.129 52 I CB 1.878 39.972 38.000 0.157 0.000 1.288 52 I HN 0.489 nan 8.210 nan 0.000 0.444 53 T N 5.409 120.016 114.554 0.089 0.000 2.786 53 T HA 0.416 4.767 4.350 0.001 0.000 0.283 53 T C -0.931 173.810 174.700 0.068 0.000 0.992 53 T CA -0.373 61.769 62.100 0.070 0.000 0.954 53 T CB 0.578 69.451 68.868 0.008 0.000 0.934 53 T HN 0.207 nan 8.240 nan 0.000 0.440 54 Y N 2.599 122.907 120.300 0.013 0.000 2.686 54 Y HA 0.484 5.034 4.550 0.001 0.000 0.331 54 Y C 1.198 177.107 175.900 0.016 0.000 0.996 54 Y CA 0.298 58.410 58.100 0.019 0.000 1.293 54 Y CB 0.743 39.226 38.460 0.037 0.000 1.092 54 Y HN 1.037 nan 8.280 nan 0.000 0.524 55 G N 1.574 110.399 108.800 0.041 0.000 2.601 55 G HA2 -0.408 3.552 3.960 0.001 0.000 0.306 55 G HA3 -0.408 3.552 3.960 0.001 0.000 0.306 55 G C 1.315 176.245 174.900 0.050 0.000 1.172 55 G CA 0.874 45.998 45.100 0.040 0.000 0.966 55 G HN 0.860 nan 8.290 nan 0.000 0.542 56 S N 0.181 115.918 115.700 0.063 0.000 2.535 56 S HA 0.356 4.826 4.470 0.001 0.000 0.214 56 S C 0.769 175.408 174.600 0.066 0.000 0.980 56 S CA 1.301 59.534 58.200 0.055 0.000 0.907 56 S CB 0.449 63.676 63.200 0.045 0.000 0.790 56 S HN 0.781 nan 8.310 nan 0.000 0.510 57 K N 1.734 122.188 120.400 0.090 0.000 2.227 57 K HA 0.532 4.852 4.320 0.001 0.000 0.280 57 K C -1.436 175.217 176.600 0.087 0.000 1.041 57 K CA -0.411 55.928 56.287 0.087 0.000 0.905 57 K CB 1.062 33.618 32.500 0.093 0.000 1.068 57 K HN 0.050 nan 8.250 nan 0.000 0.470 58 V N 5.998 125.941 119.914 0.049 0.000 2.735 58 V HA 0.507 4.627 4.120 0.001 0.000 0.310 58 V C -0.484 175.581 176.094 -0.050 0.000 1.061 58 V CA -0.870 61.421 62.300 -0.015 0.000 0.913 58 V CB 1.784 33.584 31.823 -0.039 0.000 1.005 58 V HN 0.708 nan 8.190 nan 0.000 0.428 59 I N 3.693 124.189 120.570 -0.123 0.000 2.499 59 I HA 0.482 4.652 4.170 0.001 0.000 0.288 59 I C -0.835 175.170 176.117 -0.186 0.000 1.048 59 I CA -0.556 60.700 61.300 -0.074 0.000 1.062 59 I CB 1.871 39.873 38.000 0.005 0.000 1.238 59 I HN 0.580 nan 8.210 nan 0.000 0.426 60 H N 5.450 124.556 119.070 0.059 0.000 2.459 60 H HA 0.509 5.065 4.556 0.001 0.000 0.332 60 H C -0.884 174.482 175.328 0.064 0.000 1.094 60 H CA -0.675 55.408 56.048 0.058 0.000 1.224 60 H CB 1.963 31.751 29.762 0.044 0.000 1.449 60 H HN 0.501 nan 8.280 nan 0.000 0.484 61 N N 1.777 120.584 118.700 0.178 0.000 2.277 61 N HA 0.228 4.968 4.740 0.001 0.000 0.286 61 N C -1.011 174.577 175.510 0.131 0.000 1.140 61 N CA -0.486 52.670 53.050 0.177 0.000 0.799 61 N CB 3.379 41.998 38.487 0.220 0.000 1.596 61 N HN 0.644 nan 8.380 nan 0.000 0.473 62 E N 1.105 121.389 120.200 0.139 0.000 2.304 62 E HA 0.485 4.836 4.350 0.001 0.000 0.277 62 E C -1.659 175.003 176.600 0.104 0.000 0.898 62 E CA -0.501 55.891 56.400 -0.013 0.000 0.764 62 E CB 1.661 31.367 29.700 0.010 0.000 1.216 62 E HN 0.448 nan 8.360 nan 0.000 0.419 63 F N -0.936 119.040 119.950 0.044 0.000 2.713 63 F HA 0.582 5.110 4.527 0.001 0.000 0.311 63 F C -1.025 174.802 175.800 0.046 0.000 1.141 63 F CA -0.925 57.098 58.000 0.038 0.000 0.939 63 F CB 1.424 40.443 39.000 0.031 0.000 1.325 63 F HN 0.061 nan 8.300 nan 0.000 0.453 64 T N 3.050 117.779 114.554 0.293 0.000 2.770 64 T HA 0.515 4.866 4.350 0.001 0.000 0.283 64 T C -0.197 174.657 174.700 0.257 0.000 0.988 64 T CA -0.575 61.642 62.100 0.196 0.000 0.957 64 T CB 0.981 69.921 68.868 0.119 0.000 0.930 64 T HN 0.617 nan 8.240 nan 0.000 0.443 65 L N 3.116 124.486 121.223 0.245 0.000 2.601 65 L HA 0.240 4.581 4.340 0.001 0.000 0.277 65 L C 1.650 178.606 176.870 0.143 0.000 1.219 65 L CA 0.792 55.764 54.840 0.220 0.000 0.915 65 L CB -0.281 41.897 42.059 0.198 0.000 1.160 65 L HN 1.091 nan 8.230 nan 0.000 0.494 66 G N 1.993 110.863 108.800 0.116 0.000 2.299 66 G HA2 -0.238 3.722 3.960 0.001 0.000 0.237 66 G HA3 -0.238 3.722 3.960 0.001 0.000 0.237 66 G C 0.288 175.228 174.900 0.067 0.000 1.027 66 G CA -0.153 44.994 45.100 0.079 0.000 0.619 66 G HN 0.588 nan 8.290 nan 0.000 0.513 67 E N 1.069 121.319 120.200 0.083 0.000 2.313 67 E HA 0.476 4.826 4.350 0.001 0.000 0.272 67 E C 0.417 177.051 176.600 0.057 0.000 1.038 67 E CA -0.352 56.090 56.400 0.070 0.000 0.863 67 E CB 1.082 30.832 29.700 0.083 0.000 1.060 67 E HN 0.492 nan 8.360 nan 0.000 0.402 71 L N 3.099 124.268 121.223 -0.091 0.000 2.309 71 L HA 0.491 4.831 4.340 0.001 0.000 0.282 71 L C 0.179 176.970 176.870 -0.131 0.000 1.036 71 L CA -0.622 54.141 54.840 -0.127 0.000 0.806 71 L CB 1.595 43.478 42.059 -0.292 0.000 1.220 71 L HN 0.549 nan 8.230 nan 0.000 0.429 72 E N 1.978 122.134 120.200 -0.072 0.000 2.115 72 E HA 0.212 4.562 4.350 0.001 0.000 0.282 72 E C -0.331 176.218 176.600 -0.086 0.000 0.987 72 E CA -0.514 55.852 56.400 -0.056 0.000 0.797 72 E CB 1.138 30.840 29.700 0.004 0.000 1.086 72 E HN 0.661 nan 8.360 nan 0.000 0.397 73 T N 1.281 115.772 114.554 -0.105 0.000 2.770 73 T HA 0.058 4.409 4.350 0.001 0.000 0.281 73 T C 1.581 176.267 174.700 -0.024 0.000 0.981 73 T CA -0.673 61.377 62.100 -0.084 0.000 0.955 73 T CB 0.717 69.546 68.868 -0.065 0.000 1.060 73 T HN 0.563 nan 8.240 nan 0.000 0.531 74 M N 0.250 119.850 119.600 -0.000 0.000 2.476 74 M HA 0.023 4.503 4.480 0.001 0.000 0.262 74 M C 1.645 177.936 176.300 -0.016 0.000 1.079 74 M CA 1.844 57.139 55.300 -0.008 0.000 1.104 74 M CB -2.125 30.465 32.600 -0.018 0.000 1.409 74 M HN 0.825 nan 8.290 nan 0.000 0.467 75 T N -2.671 111.873 114.554 -0.016 0.000 3.014 75 T HA 0.405 4.755 4.350 0.001 0.000 0.263 75 T C 1.701 176.393 174.700 -0.012 0.000 1.078 75 T CA 1.270 63.358 62.100 -0.020 0.000 1.135 75 T CB -0.064 68.789 68.868 -0.025 0.000 0.895 75 T HN 0.654 nan 8.240 nan 0.000 0.480 76 G N 0.860 109.654 108.800 -0.011 0.000 2.284 76 G HA2 -0.188 3.772 3.960 0.001 0.000 0.201 76 G HA3 -0.188 3.772 3.960 0.001 0.000 0.201 76 G C -0.101 174.792 174.900 -0.011 0.000 0.998 76 G CA 0.041 45.138 45.100 -0.005 0.000 0.651 76 G HN 0.805 nan 8.290 nan 0.000 0.489 77 E N 1.208 121.397 120.200 -0.018 0.000 2.415 77 E HA 0.441 4.792 4.350 0.001 0.000 0.262 77 E C -0.078 176.500 176.600 -0.037 0.000 1.038 77 E CA 0.165 56.552 56.400 -0.022 0.000 0.921 77 E CB 0.311 30.000 29.700 -0.019 0.000 0.950 77 E HN 0.320 nan 8.360 nan 0.000 0.438 78 K N 2.470 122.849 120.400 -0.033 0.000 2.270 78 K HA 0.403 4.723 4.320 0.001 0.000 0.255 78 K C -0.918 175.651 176.600 -0.052 0.000 0.936 78 K CA -0.864 55.395 56.287 -0.046 0.000 0.809 78 K CB 1.975 34.460 32.500 -0.024 0.000 1.131 78 K HN 0.425 nan 8.250 nan 0.000 0.427 79 V N -1.216 118.646 119.914 -0.086 0.000 3.102 79 V HA 0.585 4.705 4.120 0.001 0.000 0.312 79 V C -1.053 174.999 176.094 -0.069 0.000 1.135 79 V CA -1.170 61.087 62.300 -0.071 0.000 1.022 79 V CB 1.885 33.650 31.823 -0.096 0.000 1.056 79 V HN 0.628 nan 8.190 nan 0.000 0.436 80 K N 1.336 121.717 120.400 -0.032 0.000 2.164 80 K HA 0.935 5.256 4.320 0.001 0.000 0.258 80 K C -0.508 176.083 176.600 -0.015 0.000 0.951 80 K CA -0.231 56.043 56.287 -0.023 0.000 0.844 80 K CB 2.003 34.501 32.500 -0.003 0.000 1.099 80 K HN 1.351 nan 8.250 nan 0.000 0.435 81 A N 1.205 124.008 122.820 -0.029 0.000 2.567 81 A HA 0.460 4.781 4.320 0.001 0.000 0.291 81 A C -1.715 175.844 177.584 -0.042 0.000 1.048 81 A CA -0.709 51.317 52.037 -0.018 0.000 0.661 81 A CB 1.240 20.238 19.000 -0.004 0.000 1.288 81 A HN 0.326 nan 8.150 nan 0.000 0.424 82 V N 1.166 121.066 119.914 -0.024 0.000 2.417 82 V HA 0.505 4.626 4.120 0.001 0.000 0.291 82 V C -0.329 175.736 176.094 -0.049 0.000 1.024 82 V CA -0.533 61.752 62.300 -0.024 0.000 0.861 82 V CB 1.555 33.384 31.823 0.010 0.000 0.985 82 V HN 0.741 nan 8.190 nan 0.000 0.436 83 V N 6.023 125.883 119.914 -0.090 0.000 2.383 83 V HA 0.427 4.547 4.120 0.001 0.000 0.275 83 V C 0.145 176.263 176.094 0.039 0.000 1.036 83 V CA -0.721 61.523 62.300 -0.093 0.000 0.889 83 V CB 1.127 32.762 31.823 -0.313 0.000 0.985 83 V HN 0.820 nan 8.190 nan 0.000 0.459 84 K N 3.845 124.275 120.400 0.048 0.000 2.156 84 K HA 0.645 4.966 4.320 0.001 0.000 0.250 84 K C -0.589 176.071 176.600 0.100 0.000 0.955 84 K CA -1.045 55.287 56.287 0.075 0.000 0.855 84 K CB 1.858 34.389 32.500 0.053 0.000 1.101 84 K HN 0.523 nan 8.250 nan 0.000 0.434 85 M N 2.626 122.295 119.600 0.115 0.000 2.261 85 M HA 0.087 4.568 4.480 0.001 0.000 0.349 85 M C -0.756 175.608 176.300 0.107 0.000 1.305 85 M CA 0.117 55.501 55.300 0.140 0.000 1.240 85 M CB 0.250 32.944 32.600 0.156 0.000 1.394 85 M HN 0.443 nan 8.290 nan 0.000 0.438 86 E N 4.418 124.675 120.200 0.096 0.000 2.081 86 E HA 0.534 4.884 4.350 0.001 0.000 0.281 86 E C 0.543 177.192 176.600 0.081 0.000 0.986 86 E CA 0.371 56.814 56.400 0.071 0.000 0.796 86 E CB 0.373 30.103 29.700 0.049 0.000 1.085 86 E HN 0.963 nan 8.360 nan 0.000 0.398 87 G N 4.485 113.330 108.800 0.074 0.000 2.525 87 G HA2 -0.329 3.632 3.960 0.001 0.000 0.248 87 G HA3 -0.329 3.632 3.960 0.001 0.000 0.248 87 G C 0.418 175.380 174.900 0.103 0.000 1.238 87 G CA 0.130 45.276 45.100 0.076 0.000 0.926 87 G HN 0.686 nan 8.290 nan 0.000 0.574 88 D N 0.424 120.893 120.400 0.114 0.000 2.388 88 D HA -0.010 4.630 4.640 0.001 0.000 0.208 88 D C 1.430 177.871 176.300 0.235 0.000 1.035 88 D CA 1.291 55.374 54.000 0.138 0.000 0.875 88 D CB -0.070 40.789 40.800 0.098 0.000 0.984 88 D HN 0.522 nan 8.370 nan 0.000 0.508 89 N N -0.023 118.816 118.700 0.232 0.000 2.184 89 N HA 0.091 4.831 4.740 0.001 0.000 0.234 89 N C -0.472 175.170 175.510 0.220 0.000 1.282 89 N CA -0.295 52.936 53.050 0.301 0.000 0.877 89 N CB 0.439 39.076 38.487 0.249 0.000 1.184 89 N HN -0.068 nan 8.380 nan 0.000 0.510 90 K N 0.657 121.154 120.400 0.162 0.000 2.270 90 K HA 0.481 4.801 4.320 0.001 0.000 0.255 90 K C -0.806 175.854 176.600 0.100 0.000 0.936 90 K CA -0.368 55.974 56.287 0.091 0.000 0.809 90 K CB 2.332 34.860 32.500 0.047 0.000 1.131 90 K HN -0.004 nan 8.250 nan 0.000 0.427 91 M N 3.318 122.960 119.600 0.070 0.000 2.167 91 M HA 0.345 4.826 4.480 0.001 0.000 0.333 91 M C -1.097 175.225 176.300 0.038 0.000 1.030 91 M CA -0.952 54.401 55.300 0.088 0.000 0.963 91 M CB 1.770 34.447 32.600 0.129 0.000 1.589 91 M HN 0.229 nan 8.290 nan 0.000 0.431 92 V N 1.897 121.833 119.914 0.037 0.000 2.680 92 V HA 0.792 4.912 4.120 0.001 0.000 0.309 92 V C -0.217 175.882 176.094 0.009 0.000 1.052 92 V CA -0.455 61.852 62.300 0.012 0.000 0.908 92 V CB 2.237 34.066 31.823 0.009 0.000 1.001 92 V HN 0.909 nan 8.190 nan 0.000 0.431 93 T N 2.169 116.728 114.554 0.007 0.000 2.802 93 T HA 0.644 4.994 4.350 0.001 0.000 0.311 93 T C -1.204 173.517 174.700 0.035 0.000 1.405 93 T CA -0.195 61.919 62.100 0.024 0.000 1.016 93 T CB 2.205 71.083 68.868 0.017 0.000 1.352 93 T HN 0.732 nan 8.240 nan 0.000 0.498 94 T N 2.846 117.438 114.554 0.063 0.000 2.912 94 T HA 0.794 5.144 4.350 0.001 0.000 0.299 94 T C -1.554 173.226 174.700 0.132 0.000 1.052 94 T CA -0.572 61.531 62.100 0.004 0.000 0.996 94 T CB 0.892 69.751 68.868 -0.016 0.000 1.070 94 T HN 0.721 nan 8.240 nan 0.000 0.465 95 F N -0.521 119.423 119.950 -0.010 0.000 2.669 95 F HA 0.577 5.104 4.527 0.001 0.000 0.315 95 F C -0.106 175.690 175.800 -0.007 0.000 1.109 95 F CA -1.476 56.516 58.000 -0.013 0.000 1.028 95 F CB 1.052 40.041 39.000 -0.020 0.000 1.287 95 F HN 0.518 nan 8.300 nan 0.000 0.452 96 K N 2.349 122.837 120.400 0.147 0.000 3.012 96 K HA -0.139 4.182 4.320 0.001 0.000 0.259 96 K C 1.049 177.605 176.600 -0.072 0.000 0.989 96 K CA 1.085 57.403 56.287 0.052 0.000 0.728 96 K CB -1.727 30.857 32.500 0.139 0.000 1.260 96 K HN 2.036 nan 8.250 nan 0.000 0.480 97 G N -0.344 108.404 108.800 -0.086 0.000 2.179 97 G HA2 -0.319 3.642 3.960 0.001 0.000 0.260 97 G HA3 -0.319 3.642 3.960 0.001 0.000 0.260 97 G C 0.282 175.096 174.900 -0.144 0.000 0.977 97 G CA 0.491 45.532 45.100 -0.099 0.000 0.641 97 G HN 0.402 nan 8.290 nan 0.000 0.533 98 I N 0.460 120.871 120.570 -0.266 0.000 2.440 98 I HA 0.505 4.675 4.170 0.001 0.000 0.294 98 I C 0.319 176.258 176.117 -0.296 0.000 0.995 98 I CA -0.863 60.260 61.300 -0.294 0.000 1.306 98 I CB 1.647 39.335 38.000 -0.520 0.000 1.407 98 I HN 0.026 nan 8.210 nan 0.000 0.501 99 K N 4.485 124.787 120.400 -0.163 0.000 2.307 99 K HA 0.430 4.751 4.320 0.001 0.000 0.263 99 K C -0.985 175.548 176.600 -0.112 0.000 0.973 99 K CA -0.281 55.933 56.287 -0.120 0.000 0.846 99 K CB 1.640 34.099 32.500 -0.069 0.000 1.100 99 K HN 0.491 nan 8.250 nan 0.000 0.438 100 S N 3.527 119.171 115.700 -0.095 0.000 2.478 100 S HA 0.651 5.121 4.470 0.001 0.000 0.312 100 S C -1.437 173.128 174.600 -0.058 0.000 1.094 100 S CA -0.632 57.527 58.200 -0.069 0.000 1.081 100 S CB 0.811 64.010 63.200 -0.002 0.000 1.007 100 S HN 0.357 nan 8.310 nan 0.000 0.475 101 V N 4.969 124.829 119.914 -0.089 0.000 2.443 101 V HA 0.462 4.582 4.120 0.001 0.000 0.293 101 V C -0.311 175.694 176.094 -0.148 0.000 1.021 101 V CA -0.614 61.630 62.300 -0.093 0.000 0.848 101 V CB 1.843 33.616 31.823 -0.084 0.000 0.998 101 V HN 0.909 nan 8.190 nan 0.000 0.424 102 T N 4.599 119.057 114.554 -0.160 0.000 2.772 102 T HA 0.436 4.786 4.350 0.001 0.000 0.288 102 T C -0.402 174.092 174.700 -0.344 0.000 0.994 102 T CA -0.334 61.582 62.100 -0.306 0.000 0.951 102 T CB 1.199 69.887 68.868 -0.300 0.000 0.933 102 T HN 0.790 nan 8.240 nan 0.000 0.447 103 E N 3.195 123.144 120.200 -0.419 0.000 2.176 103 E HA 0.474 4.824 4.350 0.001 0.000 0.267 103 E C -1.306 175.044 176.600 -0.417 0.000 0.893 103 E CA -0.736 55.493 56.400 -0.284 0.000 0.761 103 E CB 0.771 30.380 29.700 -0.152 0.000 1.133 103 E HN 0.400 nan 8.360 nan 0.000 0.409 104 F N 3.175 123.008 119.950 -0.195 0.000 2.420 104 F HA 0.419 4.946 4.527 0.000 0.000 0.342 104 F C 0.385 176.177 175.800 -0.014 0.000 1.113 104 F CA -0.769 57.147 58.000 -0.141 0.000 1.059 104 F CB 1.338 40.216 39.000 -0.204 0.000 1.128 104 F HN 0.366 nan 8.300 nan 0.000 0.475 105 N N 2.762 121.564 118.700 0.169 0.000 2.707 105 N HA 0.300 5.040 4.740 0.001 0.000 0.249 105 N C 0.466 176.062 175.510 0.143 0.000 1.299 105 N CA 0.356 53.484 53.050 0.130 0.000 0.769 105 N CB 1.572 40.094 38.487 0.059 0.000 1.236 105 N HN 0.877 nan 8.380 nan 0.000 0.524 106 G N 2.259 111.170 108.800 0.186 0.000 2.602 106 G HA2 -0.361 3.599 3.960 0.001 0.000 0.310 106 G HA3 -0.361 3.599 3.960 0.001 0.000 0.310 106 G C 0.390 175.420 174.900 0.216 0.000 1.183 106 G CA 0.588 45.791 45.100 0.172 0.000 0.979 106 G HN 0.455 nan 8.290 nan 0.000 0.545 107 D N 1.492 121.990 120.400 0.164 0.000 2.355 107 D HA 0.172 4.813 4.640 0.001 0.000 0.218 107 D C 0.983 177.404 176.300 0.201 0.000 1.004 107 D CA 1.333 55.444 54.000 0.185 0.000 0.880 107 D CB 0.045 40.910 40.800 0.107 0.000 0.911 107 D HN 0.328 nan 8.370 nan 0.000 0.528 108 T N 1.102 115.738 114.554 0.137 0.000 2.797 108 T HA 0.516 4.867 4.350 0.001 0.000 0.279 108 T C 0.341 175.011 174.700 -0.049 0.000 0.991 108 T CA -0.443 61.688 62.100 0.052 0.000 0.979 108 T CB 1.853 70.729 68.868 0.014 0.000 0.943 108 T HN -0.139 nan 8.240 nan 0.000 0.444 109 I N 2.450 122.910 120.570 -0.183 0.000 2.474 109 I HA 0.421 4.592 4.170 0.001 0.000 0.294 109 I C -0.059 175.848 176.117 -0.351 0.000 1.005 109 I CA -0.694 60.333 61.300 -0.455 0.000 1.113 109 I CB 2.165 39.736 38.000 -0.716 0.000 1.289 109 I HN 0.490 nan 8.210 nan 0.000 0.436 110 T N 4.862 119.186 114.554 -0.384 0.000 2.847 110 T HA 0.273 4.623 4.350 0.001 0.000 0.291 110 T C -0.560 173.943 174.700 -0.329 0.000 0.998 110 T CA -0.679 61.248 62.100 -0.287 0.000 0.967 110 T CB 0.993 69.739 68.868 -0.204 0.000 0.954 110 T HN 0.491 nan 8.240 nan 0.000 0.441 111 N N 2.258 120.768 118.700 -0.317 0.000 2.372 111 N HA 0.435 5.175 4.740 0.001 0.000 0.291 111 N C -1.361 173.959 175.510 -0.316 0.000 1.024 111 N CA -0.354 52.507 53.050 -0.314 0.000 0.873 111 N CB 1.720 40.020 38.487 -0.312 0.000 1.206 111 N HN 0.436 nan 8.380 nan 0.000 0.486 112 T N 3.778 118.175 114.554 -0.261 0.000 2.890 112 T HA 0.416 4.767 4.350 0.001 0.000 0.295 112 T C -0.215 174.358 174.700 -0.211 0.000 0.993 112 T CA -0.477 61.478 62.100 -0.242 0.000 0.979 112 T CB 0.835 69.602 68.868 -0.169 0.000 0.967 112 T HN 0.405 nan 8.240 nan 0.000 0.441 113 M N 3.287 122.729 119.600 -0.263 0.000 2.243 113 M HA 0.439 4.920 4.480 0.001 0.000 0.324 113 M C -0.074 176.152 176.300 -0.124 0.000 1.031 113 M CA -0.829 54.342 55.300 -0.215 0.000 0.949 113 M CB 2.034 34.436 32.600 -0.330 0.000 1.615 113 M HN 0.605 nan 8.290 nan 0.000 0.430 114 T N 1.354 115.906 114.554 -0.003 0.000 2.779 114 T HA 0.723 5.074 4.350 0.001 0.000 0.280 114 T C -0.929 173.855 174.700 0.141 0.000 0.987 114 T CA -0.794 61.351 62.100 0.074 0.000 0.966 114 T CB 1.577 70.451 68.868 0.010 0.000 0.933 114 T HN 0.541 nan 8.240 nan 0.000 0.442 115 L N 3.820 125.167 121.223 0.207 0.000 2.415 115 L HA 0.668 5.008 4.340 0.001 0.000 0.268 115 L C 0.685 177.570 176.870 0.024 0.000 0.984 115 L CA 1.203 56.088 54.840 0.075 0.000 0.853 115 L CB 0.597 42.631 42.059 -0.042 0.000 1.215 115 L HN 1.217 nan 8.230 nan 0.000 0.419 116 G N 4.225 113.022 108.800 -0.005 0.000 2.557 116 G HA2 -0.406 3.554 3.960 0.001 0.000 0.292 116 G HA3 -0.406 3.554 3.960 0.001 0.000 0.292 116 G C 0.463 175.367 174.900 0.007 0.000 1.162 116 G CA 0.677 45.770 45.100 -0.011 0.000 0.964 116 G HN 0.701 nan 8.290 nan 0.000 0.541 117 D N 0.597 121.004 120.400 0.010 0.000 2.369 117 D HA 0.345 4.986 4.640 0.001 0.000 0.211 117 D C 1.053 177.376 176.300 0.038 0.000 1.077 117 D CA -0.191 53.819 54.000 0.017 0.000 0.842 117 D CB -0.017 40.788 40.800 0.008 0.000 0.947 117 D HN 0.525 nan 8.370 nan 0.000 0.509 118 I N 0.735 121.345 120.570 0.067 0.000 2.396 118 I HA 0.271 4.442 4.170 0.001 0.000 0.292 118 I C -0.392 175.810 176.117 0.141 0.000 0.999 118 I CA -0.829 60.542 61.300 0.118 0.000 1.310 118 I CB 1.959 40.068 38.000 0.182 0.000 1.404 118 I HN -0.305 nan 8.210 nan 0.000 0.496 119 V N 6.346 126.324 119.914 0.106 0.000 2.398 119 V HA 0.140 4.261 4.120 0.001 0.000 0.282 119 V C -0.771 175.348 176.094 0.042 0.000 1.014 119 V CA -0.673 61.654 62.300 0.045 0.000 0.838 119 V CB 1.086 32.910 31.823 0.003 0.000 1.018 119 V HN 0.477 nan 8.190 nan 0.000 0.432 120 Y N 4.892 125.055 120.300 -0.228 0.000 2.393 120 Y HA 0.569 5.120 4.550 0.001 0.000 0.338 120 Y C 0.011 175.771 175.900 -0.233 0.000 1.029 120 Y CA -0.764 57.153 58.100 -0.304 0.000 1.239 120 Y CB 0.868 38.850 38.460 -0.796 0.000 1.170 120 Y HN 0.585 nan 8.280 nan 0.000 0.515 121 K N 5.761 125.964 120.400 -0.329 0.000 2.270 121 K HA 0.596 4.917 4.320 0.001 0.000 0.255 121 K C -1.149 175.176 176.600 -0.458 0.000 0.936 121 K CA -0.639 55.421 56.287 -0.378 0.000 0.809 121 K CB 1.042 33.441 32.500 -0.168 0.000 1.131 121 K HN 0.769 nan 8.250 nan 0.000 0.427 122 R N 2.012 122.245 120.500 -0.445 0.000 2.628 122 R HA 0.558 4.899 4.340 0.001 0.000 0.288 122 R C -1.463 174.705 176.300 -0.220 0.000 0.980 122 R CA -0.967 54.942 56.100 -0.318 0.000 0.891 122 R CB 2.151 32.238 30.300 -0.355 0.000 1.188 122 R HN 0.249 nan 8.270 nan 0.000 0.450 123 V N 2.089 121.916 119.914 -0.145 0.000 2.483 123 V HA 0.442 4.562 4.120 0.001 0.000 0.297 123 V C -0.608 175.434 176.094 -0.086 0.000 1.027 123 V CA -0.537 61.691 62.300 -0.121 0.000 0.855 123 V CB 1.900 33.671 31.823 -0.087 0.000 0.995 123 V HN 0.786 nan 8.190 nan 0.000 0.424 124 S N 4.109 119.754 115.700 -0.092 0.000 2.599 124 S HA 0.789 5.259 4.470 0.001 0.000 0.294 124 S C -0.734 173.889 174.600 0.037 0.000 1.094 124 S CA -0.984 57.200 58.200 -0.027 0.000 0.931 124 S CB 2.205 65.383 63.200 -0.037 0.000 1.093 124 S HN 0.863 nan 8.310 nan 0.000 0.488 125 K N 0.337 120.806 120.400 0.115 0.000 2.435 125 K HA 0.547 4.868 4.320 0.001 0.000 0.251 125 K C -0.840 175.896 176.600 0.228 0.000 0.954 125 K CA -1.023 55.361 56.287 0.162 0.000 0.820 125 K CB 1.769 34.313 32.500 0.074 0.000 1.292 125 K HN 0.497 nan 8.250 nan 0.000 0.436 126 R N 2.834 123.458 120.500 0.207 0.000 2.489 126 R HA 0.193 4.533 4.340 0.001 0.000 0.287 126 R C -0.079 176.173 176.300 -0.081 0.000 1.053 126 R CA -0.201 55.844 56.100 -0.091 0.000 1.036 126 R CB 0.118 30.319 30.300 -0.165 0.000 0.966 126 R HN 0.773 nan 8.270 nan 0.000 0.432 127 I N 0.000 120.492 120.570 -0.131 0.000 2.984 127 I HA 0.000 4.170 4.170 0.001 0.000 0.288 127 I CA 0.000 61.254 61.300 -0.078 0.000 1.566 127 I CB 0.000 37.970 38.000 -0.050 0.000 1.214 127 I HN 0.000 nan 8.210 nan 0.000 0.494