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 2c8a_1_D DATA FIRST_RESID 45 DATA SEQUENCE TYQEFTNIDQ AKAWGNAQYK KYGLSKSEKE AIVSYTKSAS EINGKLRQNK DATA SEQUENCE GVINGFPSNL IKQVELLDKS FNKMKTPENI MLFRGDDPAY LGTEFQNTLL DATA SEQUENCE NSNGTINKTA FEKAKAKFLN KDRLEYGYIS TSLMNVSQFA GRPIITKFKV DATA SEQUENCE AKGSKAGYID PISAFAGQLE MLLPRHSTYH IDDMRLSSDG KQIIITATMM DATA SEQUENCE GT 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 45 T HA 0.000 nan 4.350 nan 0.000 0.228 45 T C 0.000 174.512 174.700 -0.313 0.000 1.109 45 T CA 0.000 62.019 62.100 -0.136 0.000 1.349 45 T CB 0.000 68.815 68.868 -0.089 0.000 0.612 46 Y N 1.631 121.899 120.300 -0.052 0.000 2.341 46 Y HA 0.587 5.138 4.550 0.001 0.000 0.338 46 Y C 0.433 176.259 175.900 -0.123 0.000 0.965 46 Y CA -0.949 57.109 58.100 -0.071 0.000 1.108 46 Y CB 1.669 40.093 38.460 -0.060 0.000 1.180 46 Y HN 0.490 nan 8.280 nan 0.000 0.458 47 Q N 3.151 122.905 119.800 -0.076 0.000 2.286 47 Q HA 0.096 4.436 4.340 0.001 0.000 0.267 47 Q C -0.714 175.095 176.000 -0.318 0.000 1.028 47 Q CA 0.104 55.746 55.803 -0.267 0.000 0.901 47 Q CB 0.539 29.009 28.738 -0.448 0.000 1.183 47 Q HN 0.683 nan 8.270 nan 0.000 0.392 48 E N 4.386 124.427 120.200 -0.265 0.000 2.113 48 E HA 0.234 4.584 4.350 0.001 0.000 0.273 48 E C -1.164 175.306 176.600 -0.217 0.000 0.924 48 E CA -0.654 55.669 56.400 -0.127 0.000 0.764 48 E CB 0.533 30.247 29.700 0.024 0.000 1.104 48 E HN 0.544 nan 8.360 nan 0.000 0.406 49 F N 2.543 122.498 119.950 0.008 0.000 2.467 49 F HA 0.096 4.624 4.527 0.001 0.000 0.362 49 F C 1.664 177.477 175.800 0.021 0.000 1.090 49 F CA 0.120 58.111 58.000 -0.015 0.000 1.202 49 F CB 1.313 40.287 39.000 -0.042 0.000 1.113 49 F HN 0.485 nan 8.300 nan 0.000 0.541 50 T N -1.540 113.099 114.554 0.142 0.000 3.084 50 T HA 0.184 4.534 4.350 0.001 0.000 0.270 50 T C -0.164 174.576 174.700 0.065 0.000 1.008 50 T CA -0.413 61.733 62.100 0.076 0.000 0.900 50 T CB -0.448 68.442 68.868 0.037 0.000 1.084 50 T HN 0.588 nan 8.240 nan 0.000 0.538 51 N N 0.397 119.159 118.700 0.103 0.000 2.371 51 N HA 0.279 5.020 4.740 0.001 0.000 0.280 51 N C 0.177 175.737 175.510 0.083 0.000 1.084 51 N CA -0.747 52.347 53.050 0.072 0.000 0.892 51 N CB 1.242 39.765 38.487 0.060 0.000 1.653 51 N HN 0.014 nan 8.380 nan 0.000 0.480 52 I N 0.781 121.381 120.570 0.050 0.000 2.361 52 I HA -0.230 3.941 4.170 0.001 0.000 0.251 52 I C 1.056 177.199 176.117 0.043 0.000 1.133 52 I CA 1.198 62.523 61.300 0.042 0.000 1.413 52 I CB -0.128 37.888 38.000 0.027 0.000 1.073 52 I HN 0.516 nan 8.210 nan 0.000 0.424 53 D N 0.485 120.913 120.400 0.047 0.000 2.097 53 D HA -0.219 4.421 4.640 0.001 0.000 0.195 53 D C 2.167 178.503 176.300 0.060 0.000 0.989 53 D CA 1.134 55.161 54.000 0.045 0.000 0.827 53 D CB -0.176 40.648 40.800 0.041 0.000 0.966 53 D HN 0.312 nan 8.370 nan 0.000 0.456 54 Q N -0.244 119.612 119.800 0.094 0.000 2.050 54 Q HA -0.108 4.233 4.340 0.001 0.000 0.202 54 Q C 2.095 178.167 176.000 0.120 0.000 0.980 54 Q CA 1.398 57.293 55.803 0.154 0.000 0.840 54 Q CB -0.082 28.792 28.738 0.226 0.000 0.898 54 Q HN 0.257 nan 8.270 nan 0.000 0.424 55 A N 1.063 123.887 122.820 0.007 0.000 1.877 55 A HA -0.240 4.081 4.320 0.001 0.000 0.216 55 A C 1.961 179.423 177.584 -0.204 0.000 1.186 55 A CA 1.789 53.602 52.037 -0.374 0.000 0.620 55 A CB -0.496 18.346 19.000 -0.264 0.000 0.822 55 A HN 0.286 nan 8.150 nan 0.000 0.443 56 K N -0.440 119.933 120.400 -0.044 0.000 2.097 56 K HA -0.044 4.276 4.320 0.001 0.000 0.205 56 K C 2.108 178.655 176.600 -0.089 0.000 1.050 56 K CA 1.136 57.420 56.287 -0.004 0.000 0.938 56 K CB -0.297 32.240 32.500 0.061 0.000 0.718 56 K HN 0.376 nan 8.250 nan 0.000 0.442 57 A N 0.347 123.150 122.820 -0.028 0.000 1.898 57 A HA -0.179 4.142 4.320 0.001 0.000 0.216 57 A C 1.920 179.483 177.584 -0.035 0.000 1.181 57 A CA 1.323 53.350 52.037 -0.016 0.000 0.620 57 A CB -1.023 18.002 19.000 0.042 0.000 0.819 57 A HN 0.702 nan 8.150 nan 0.000 0.442 58 W N 0.713 121.894 121.300 -0.197 0.000 2.355 58 W HA -0.070 4.591 4.660 0.001 0.000 0.309 58 W C 2.227 178.524 176.519 -0.370 0.000 1.206 58 W CA 2.157 59.389 57.345 -0.188 0.000 1.284 58 W CB -0.479 28.911 29.460 -0.117 0.000 1.145 58 W HN 0.265 nan 8.180 nan 0.000 0.502 59 G N 0.068 108.603 108.800 -0.443 0.000 2.421 59 G HA2 -0.360 3.601 3.960 0.001 0.000 0.216 59 G HA3 -0.360 3.601 3.960 0.001 0.000 0.216 59 G C 1.244 175.535 174.900 -1.016 0.000 1.171 59 G CA 1.355 45.642 45.100 -1.355 0.000 0.775 59 G HN 0.452 nan 8.290 nan 0.000 0.543 60 N N 0.802 119.142 118.700 -0.600 0.000 2.149 60 N HA -0.062 4.679 4.740 0.001 0.000 0.188 60 N C 2.519 177.891 175.510 -0.230 0.000 1.019 60 N CA 0.850 53.764 53.050 -0.226 0.000 0.857 60 N CB -0.153 38.269 38.487 -0.108 0.000 0.997 60 N HN 0.366 nan 8.380 nan 0.000 0.426 61 A N 0.908 123.544 122.820 -0.307 0.000 1.930 61 A HA -0.155 4.166 4.320 0.001 0.000 0.217 61 A C 2.107 179.448 177.584 -0.405 0.000 1.175 61 A CA 1.126 52.983 52.037 -0.300 0.000 0.627 61 A CB -0.201 18.633 19.000 -0.277 0.000 0.815 61 A HN 0.161 nan 8.150 nan 0.000 0.443 62 Q N -1.470 117.978 119.800 -0.587 0.000 2.079 62 Q HA -0.156 4.185 4.340 0.001 0.000 0.200 62 Q C 1.917 177.404 176.000 -0.855 0.000 0.974 62 Q CA 1.765 57.203 55.803 -0.609 0.000 0.840 62 Q CB -0.827 27.518 28.738 -0.654 0.000 0.898 62 Q HN 0.838 nan 8.270 nan 0.000 0.430 63 Y N 1.830 121.586 120.300 -0.906 0.000 2.224 63 Y HA -0.174 4.376 4.550 0.001 0.000 0.289 63 Y C 1.905 177.421 175.900 -0.641 0.000 1.146 63 Y CA 1.466 58.925 58.100 -1.069 0.000 1.182 63 Y CB 0.041 38.272 38.460 -0.381 0.000 0.983 63 Y HN 0.015 nan 8.280 nan 0.000 0.524 64 K N 0.153 120.298 120.400 -0.425 0.000 2.160 64 K HA -0.194 4.127 4.320 0.001 0.000 0.206 64 K C 1.598 177.997 176.600 -0.334 0.000 1.047 64 K CA 1.883 57.985 56.287 -0.309 0.000 0.930 64 K CB -0.102 32.294 32.500 -0.173 0.000 0.720 64 K HN 0.359 nan 8.250 nan 0.000 0.450 65 K N -0.723 119.464 120.400 -0.355 0.000 2.404 65 K HA 0.024 4.345 4.320 0.001 0.000 0.194 65 K C 1.208 177.770 176.600 -0.064 0.000 1.023 65 K CA 0.140 56.318 56.287 -0.183 0.000 1.094 65 K CB 0.274 32.701 32.500 -0.121 0.000 0.841 65 K HN 0.059 nan 8.250 nan 0.000 0.523 66 Y N 1.096 121.224 120.300 -0.286 0.000 2.133 66 Y HA -0.004 4.547 4.550 0.001 0.000 0.287 66 Y C 1.838 177.614 175.900 -0.207 0.000 1.134 66 Y CA 0.806 58.757 58.100 -0.248 0.000 1.133 66 Y CB -0.955 37.311 38.460 -0.324 0.000 0.987 66 Y HN 0.263 nan 8.280 nan 0.000 0.502 67 G N 0.924 109.672 108.800 -0.087 0.000 2.314 67 G HA2 -0.284 3.676 3.960 0.001 0.000 0.292 67 G HA3 -0.284 3.676 3.960 0.001 0.000 0.292 67 G C -0.052 174.822 174.900 -0.043 0.000 1.059 67 G CA 0.166 45.221 45.100 -0.075 0.000 0.982 67 G HN 0.266 nan 8.290 nan 0.000 0.505 68 L N 0.692 121.893 121.223 -0.036 0.000 2.461 68 L HA 0.351 4.692 4.340 0.001 0.000 0.272 68 L C 1.629 178.495 176.870 -0.006 0.000 1.197 68 L CA 0.194 55.024 54.840 -0.017 0.000 0.836 68 L CB 0.601 42.672 42.059 0.019 0.000 1.105 68 L HN 0.565 nan 8.230 nan 0.000 0.477 69 S N 1.828 117.522 115.700 -0.009 0.000 2.608 69 S HA 0.146 4.617 4.470 0.001 0.000 0.261 69 S C 0.846 175.452 174.600 0.010 0.000 1.314 69 S CA -0.630 57.569 58.200 -0.001 0.000 0.992 69 S CB 1.076 64.273 63.200 -0.005 0.000 0.935 69 S HN 0.594 nan 8.310 nan 0.000 0.564 70 K N 0.391 120.798 120.400 0.013 0.000 2.097 70 K HA -0.089 4.231 4.320 0.001 0.000 0.206 70 K C 2.453 179.062 176.600 0.016 0.000 1.049 70 K CA 1.324 57.622 56.287 0.018 0.000 0.933 70 K CB -0.506 32.004 32.500 0.016 0.000 0.717 70 K HN 0.587 nan 8.250 nan 0.000 0.442 71 S N 1.016 116.722 115.700 0.011 0.000 2.368 71 S HA -0.143 4.327 4.470 0.001 0.000 0.224 71 S C 1.702 176.304 174.600 0.003 0.000 1.029 71 S CA 1.267 59.473 58.200 0.010 0.000 0.988 71 S CB -0.006 63.199 63.200 0.008 0.000 0.838 71 S HN 0.269 nan 8.310 nan 0.000 0.462 72 E N 0.509 120.704 120.200 -0.008 0.000 2.106 72 E HA -0.105 4.245 4.350 0.001 0.000 0.192 72 E C 2.221 178.806 176.600 -0.025 0.000 0.984 72 E CA 0.941 57.322 56.400 -0.031 0.000 0.806 72 E CB -0.026 29.642 29.700 -0.052 0.000 0.750 72 E HN 0.428 nan 8.360 nan 0.000 0.458 73 K N 0.710 121.114 120.400 0.007 0.000 2.097 73 K HA -0.146 4.174 4.320 0.001 0.000 0.205 73 K C 1.979 178.595 176.600 0.027 0.000 1.050 73 K CA 1.045 57.350 56.287 0.030 0.000 0.938 73 K CB 0.010 32.545 32.500 0.059 0.000 0.718 73 K HN 0.146 nan 8.250 nan 0.000 0.442 74 E N 0.341 120.556 120.200 0.025 0.000 2.152 74 E HA -0.114 4.237 4.350 0.001 0.000 0.192 74 E C 1.954 178.576 176.600 0.037 0.000 0.983 74 E CA 0.717 57.138 56.400 0.035 0.000 0.818 74 E CB 0.022 29.741 29.700 0.032 0.000 0.758 74 E HN 0.291 nan 8.360 nan 0.000 0.467 75 A N 1.052 123.883 122.820 0.019 0.000 1.930 75 A HA -0.148 4.173 4.320 0.001 0.000 0.217 75 A C 2.117 179.710 177.584 0.016 0.000 1.175 75 A CA 0.970 53.017 52.037 0.015 0.000 0.627 75 A CB -0.432 18.561 19.000 -0.010 0.000 0.815 75 A HN 0.128 nan 8.150 nan 0.000 0.443 76 I N -0.710 119.853 120.570 -0.011 0.000 2.353 76 I HA -0.170 4.000 4.170 0.001 0.000 0.248 76 I C 2.322 178.495 176.117 0.092 0.000 1.119 76 I CA 0.730 62.027 61.300 -0.005 0.000 1.417 76 I CB -0.234 37.731 38.000 -0.058 0.000 1.078 76 I HN 0.134 nan 8.210 nan 0.000 0.421 77 V N 0.295 120.260 119.914 0.086 0.000 2.287 77 V HA -0.318 3.803 4.120 0.001 0.000 0.248 77 V C 2.555 178.743 176.094 0.156 0.000 1.053 77 V CA 2.324 64.706 62.300 0.138 0.000 1.027 77 V CB -0.597 31.297 31.823 0.119 0.000 0.646 77 V HN 0.393 nan 8.190 nan 0.000 0.447 78 S N -1.383 114.382 115.700 0.108 0.000 2.370 78 S HA -0.255 4.215 4.470 0.001 0.000 0.226 78 S C 1.822 176.461 174.600 0.065 0.000 1.033 78 S CA 1.999 60.242 58.200 0.072 0.000 1.011 78 S CB -0.508 62.729 63.200 0.061 0.000 0.852 78 S HN 0.708 nan 8.310 nan 0.000 0.457 79 Y N 2.860 123.149 120.300 -0.018 0.000 2.165 79 Y HA -0.250 4.300 4.550 0.001 0.000 0.286 79 Y C 2.765 178.663 175.900 -0.004 0.000 1.155 79 Y CA 1.999 60.079 58.100 -0.033 0.000 1.164 79 Y CB -0.912 37.486 38.460 -0.104 0.000 0.978 79 Y HN 0.412 nan 8.280 nan 0.000 0.513 80 T N -2.276 112.350 114.554 0.119 0.000 2.915 80 T HA -0.138 4.212 4.350 0.001 0.000 0.269 80 T C 1.705 176.376 174.700 -0.049 0.000 1.071 80 T CA 1.535 63.682 62.100 0.078 0.000 1.132 80 T CB -0.278 68.724 68.868 0.224 0.000 0.878 80 T HN 0.337 nan 8.240 nan 0.000 0.479 81 K N 1.578 121.909 120.400 -0.116 0.000 2.076 81 K HA 0.059 4.379 4.320 0.001 0.000 0.204 81 K C 1.011 177.469 176.600 -0.237 0.000 1.051 81 K CA 1.250 57.356 56.287 -0.302 0.000 0.949 81 K CB 0.173 32.480 32.500 -0.320 0.000 0.726 81 K HN 0.528 nan 8.250 nan 0.000 0.443 82 S N -1.059 114.517 115.700 -0.206 0.000 2.407 82 S HA 0.447 4.917 4.470 0.001 0.000 0.166 82 S C 0.358 174.813 174.600 -0.241 0.000 1.445 82 S CA -0.516 57.575 58.200 -0.182 0.000 1.260 82 S CB 1.284 64.411 63.200 -0.122 0.000 1.401 82 S HN 0.177 nan 8.310 nan 0.000 0.379 83 A N 1.957 124.535 122.820 -0.403 0.000 1.969 83 A HA 0.071 4.392 4.320 0.001 0.000 0.218 83 A C 2.203 179.668 177.584 -0.198 0.000 1.169 83 A CA 1.646 53.329 52.037 -0.590 0.000 0.635 83 A CB -0.924 17.535 19.000 -0.900 0.000 0.810 83 A HN 0.656 nan 8.150 nan 0.000 0.445 84 S N -0.471 115.154 115.700 -0.125 0.000 2.400 84 S HA -0.167 4.304 4.470 0.001 0.000 0.232 84 S C 1.976 176.569 174.600 -0.012 0.000 1.025 84 S CA 1.349 59.527 58.200 -0.038 0.000 0.993 84 S CB -0.204 62.978 63.200 -0.031 0.000 0.808 84 S HN 0.681 nan 8.310 nan 0.000 0.478 85 E N 1.054 121.235 120.200 -0.033 0.000 2.028 85 E HA -0.042 4.309 4.350 0.001 0.000 0.190 85 E C 2.077 178.681 176.600 0.008 0.000 0.984 85 E CA 0.724 57.110 56.400 -0.023 0.000 0.800 85 E CB -0.225 29.449 29.700 -0.043 0.000 0.758 85 E HN 0.518 nan 8.360 nan 0.000 0.448 86 I N 1.249 121.849 120.570 0.050 0.000 2.315 86 I HA -0.256 3.914 4.170 0.001 0.000 0.248 86 I C 1.642 177.903 176.117 0.240 0.000 1.117 86 I CA 1.122 62.516 61.300 0.157 0.000 1.404 86 I CB -0.044 38.110 38.000 0.256 0.000 1.071 86 I HN 0.033 nan 8.210 nan 0.000 0.419 87 N N 1.076 119.914 118.700 0.230 0.000 2.270 87 N HA -0.060 4.680 4.740 0.001 0.000 0.181 87 N C 1.799 177.415 175.510 0.177 0.000 1.016 87 N CA 1.311 54.511 53.050 0.250 0.000 0.870 87 N CB -0.685 37.950 38.487 0.247 0.000 0.979 87 N HN 0.511 nan 8.380 nan 0.000 0.431 88 G N 1.248 110.116 108.800 0.114 0.000 2.418 88 G HA2 -0.226 3.735 3.960 0.001 0.000 0.217 88 G HA3 -0.226 3.735 3.960 0.001 0.000 0.217 88 G C 1.628 176.569 174.900 0.068 0.000 1.158 88 G CA 0.608 45.756 45.100 0.080 0.000 0.771 88 G HN 0.289 nan 8.290 nan 0.000 0.545 89 K N -0.344 120.079 120.400 0.038 0.000 2.148 89 K HA 0.152 4.472 4.320 0.001 0.000 0.204 89 K C 2.482 179.213 176.600 0.217 0.000 1.050 89 K CA 0.400 56.678 56.287 -0.016 0.000 0.942 89 K CB -0.181 32.117 32.500 -0.336 0.000 0.724 89 K HN 0.256 nan 8.250 nan 0.000 0.446 90 L N 0.309 121.709 121.223 0.294 0.000 2.093 90 L HA -0.155 4.186 4.340 0.001 0.000 0.208 90 L C 2.427 179.388 176.870 0.153 0.000 1.085 90 L CA 1.223 56.248 54.840 0.309 0.000 0.755 90 L CB -0.201 42.024 42.059 0.276 0.000 0.904 90 L HN 0.111 nan 8.230 nan 0.000 0.435 91 R N -0.692 119.906 120.500 0.163 0.000 2.073 91 R HA -0.166 4.174 4.340 0.001 0.000 0.229 91 R C 2.279 178.580 176.300 0.001 0.000 1.120 91 R CA 1.095 57.283 56.100 0.146 0.000 0.967 91 R CB -0.269 30.148 30.300 0.194 0.000 0.862 91 R HN 0.384 nan 8.270 nan 0.000 0.436 92 Q N 0.762 120.582 119.800 0.033 0.000 2.135 92 Q HA -0.155 4.186 4.340 0.001 0.000 0.204 92 Q C 0.441 176.426 176.000 -0.025 0.000 0.981 92 Q CA 1.647 57.457 55.803 0.011 0.000 0.856 92 Q CB 0.135 28.889 28.738 0.025 0.000 0.902 92 Q HN 0.260 nan 8.270 nan 0.000 0.425 93 N N -0.263 118.430 118.700 -0.011 0.000 2.230 93 N HA 0.072 4.813 4.740 0.001 0.000 0.202 93 N C -0.851 174.537 175.510 -0.204 0.000 1.119 93 N CA 0.030 53.068 53.050 -0.020 0.000 0.851 93 N CB 0.771 39.368 38.487 0.183 0.000 0.990 93 N HN 0.046 nan 8.380 nan 0.000 0.497 94 K N -0.399 119.695 120.400 -0.509 0.000 3.071 94 K HA -0.193 4.128 4.320 0.001 0.000 0.265 94 K C 0.923 177.164 176.600 -0.599 0.000 1.060 94 K CA 0.801 56.418 56.287 -1.117 0.000 0.767 94 K CB -1.825 30.338 32.500 -0.562 0.000 1.241 94 K HN 0.419 nan 8.250 nan 0.000 0.486 95 G N -2.278 106.350 108.800 -0.287 0.000 2.176 95 G HA2 -0.304 3.657 3.960 0.001 0.000 0.253 95 G HA3 -0.304 3.657 3.960 0.001 0.000 0.253 95 G C 0.101 174.895 174.900 -0.177 0.000 0.979 95 G CA -0.104 44.982 45.100 -0.023 0.000 0.641 95 G HN 0.378 nan 8.290 nan 0.000 0.530 96 V N 2.578 122.364 119.914 -0.213 0.000 2.405 96 V HA 0.387 4.508 4.120 0.001 0.000 0.264 96 V C 1.634 177.414 176.094 -0.522 0.000 1.048 96 V CA 0.479 62.626 62.300 -0.256 0.000 0.966 96 V CB 0.767 32.503 31.823 -0.146 0.000 1.015 96 V HN 0.568 nan 8.190 nan 0.000 0.477 97 I N 1.386 121.572 120.570 -0.640 0.000 3.861 97 I HA 0.177 4.347 4.170 0.001 0.000 0.329 97 I C 1.703 177.555 176.117 -0.441 0.000 1.321 97 I CA 0.241 60.907 61.300 -1.057 0.000 1.126 97 I CB -0.321 37.220 38.000 -0.764 0.000 1.018 97 I HN 0.606 nan 8.210 nan 0.000 0.407 98 N N 3.137 121.693 118.700 -0.240 0.000 2.036 98 N HA -0.173 4.567 4.740 0.001 0.000 0.195 98 N C 1.732 177.244 175.510 0.003 0.000 1.037 98 N CA 2.251 55.249 53.050 -0.087 0.000 0.855 98 N CB -0.156 38.294 38.487 -0.062 0.000 1.033 98 N HN 0.551 nan 8.380 nan 0.000 0.423 99 G N -0.781 108.059 108.800 0.067 0.000 3.088 99 G HA2 0.093 4.054 3.960 0.001 0.000 0.212 99 G HA3 0.093 4.054 3.960 0.001 0.000 0.212 99 G C 0.201 175.271 174.900 0.283 0.000 1.173 99 G CA -0.472 44.716 45.100 0.148 0.000 0.779 99 G HN 0.095 nan 8.290 nan 0.000 0.540 100 F N 1.177 121.133 119.950 0.010 0.000 2.490 100 F HA 0.328 4.855 4.527 0.001 0.000 0.336 100 F C -1.400 174.411 175.800 0.018 0.000 1.178 100 F CA -2.903 55.107 58.000 0.018 0.000 1.301 100 F CB 0.150 39.167 39.000 0.029 0.000 1.175 100 F HN -0.085 nan 8.300 nan 0.000 0.593 101 P HA 0.059 nan 4.420 nan 0.000 0.270 101 P C 0.419 177.785 177.300 0.110 0.000 1.227 101 P CA 0.161 63.312 63.100 0.086 0.000 0.788 101 P CB 0.430 32.146 31.700 0.027 0.000 0.926 102 S N 0.086 115.831 115.700 0.074 0.000 2.368 102 S HA -0.142 4.329 4.470 0.001 0.000 0.224 102 S C 1.717 176.360 174.600 0.070 0.000 1.029 102 S CA 0.983 59.224 58.200 0.068 0.000 0.988 102 S CB -0.705 62.522 63.200 0.046 0.000 0.838 102 S HN 0.576 nan 8.310 nan 0.000 0.462 103 N N 1.063 119.799 118.700 0.061 0.000 2.188 103 N HA -0.044 4.697 4.740 0.001 0.000 0.184 103 N C 1.687 177.246 175.510 0.081 0.000 1.018 103 N CA 0.817 53.902 53.050 0.057 0.000 0.858 103 N CB -0.179 38.332 38.487 0.040 0.000 0.989 103 N HN 0.247 nan 8.380 nan 0.000 0.426 104 L N 1.143 122.428 121.223 0.104 0.000 2.179 104 L HA 0.126 4.466 4.340 0.001 0.000 0.208 104 L C 2.006 179.013 176.870 0.228 0.000 1.096 104 L CA 0.848 55.782 54.840 0.157 0.000 0.779 104 L CB -0.274 41.866 42.059 0.135 0.000 0.922 104 L HN 0.102 nan 8.230 nan 0.000 0.443 105 I N -0.632 120.061 120.570 0.204 0.000 2.315 105 I HA -0.284 3.886 4.170 0.001 0.000 0.248 105 I C 2.458 178.641 176.117 0.110 0.000 1.117 105 I CA 1.180 62.575 61.300 0.158 0.000 1.404 105 I CB -0.242 37.824 38.000 0.110 0.000 1.071 105 I HN 0.272 nan 8.210 nan 0.000 0.419 106 K N 0.784 121.240 120.400 0.093 0.000 2.057 106 K HA -0.259 4.061 4.320 0.001 0.000 0.207 106 K C 2.224 178.870 176.600 0.077 0.000 1.049 106 K CA 1.512 57.841 56.287 0.070 0.000 0.931 106 K CB -0.069 32.465 32.500 0.056 0.000 0.714 106 K HN 0.262 nan 8.250 nan 0.000 0.440 107 Q N 0.187 120.045 119.800 0.096 0.000 2.046 107 Q HA -0.130 4.211 4.340 0.001 0.000 0.200 107 Q C 1.962 178.034 176.000 0.119 0.000 0.975 107 Q CA 1.566 57.426 55.803 0.094 0.000 0.836 107 Q CB 0.127 28.929 28.738 0.106 0.000 0.896 107 Q HN 0.198 nan 8.270 nan 0.000 0.428 108 V N 1.280 121.303 119.914 0.181 0.000 2.343 108 V HA -0.265 3.856 4.120 0.001 0.000 0.247 108 V C 1.947 178.156 176.094 0.192 0.000 1.051 108 V CA 2.192 64.643 62.300 0.252 0.000 1.036 108 V CB -0.498 31.480 31.823 0.258 0.000 0.654 108 V HN 0.407 nan 8.190 nan 0.000 0.451 109 E N -0.270 120.001 120.200 0.119 0.000 2.150 109 E HA -0.149 4.201 4.350 0.001 0.000 0.193 109 E C 2.221 178.864 176.600 0.073 0.000 0.985 109 E CA 0.978 57.429 56.400 0.085 0.000 0.814 109 E CB -0.131 29.601 29.700 0.053 0.000 0.752 109 E HN 0.505 nan 8.360 nan 0.000 0.466 110 L N 0.520 121.777 121.223 0.057 0.000 2.093 110 L HA -0.168 4.173 4.340 0.001 0.000 0.208 110 L C 2.343 179.208 176.870 -0.008 0.000 1.085 110 L CA 0.750 55.602 54.840 0.020 0.000 0.755 110 L CB -0.218 41.847 42.059 0.010 0.000 0.904 110 L HN 0.169 nan 8.230 nan 0.000 0.435 111 L N -0.591 120.635 121.223 0.005 0.000 2.027 111 L HA -0.227 4.113 4.340 0.001 0.000 0.206 111 L C 2.275 179.215 176.870 0.118 0.000 1.074 111 L CA 1.138 55.938 54.840 -0.066 0.000 0.745 111 L CB -0.642 41.312 42.059 -0.174 0.000 0.898 111 L HN 0.262 nan 8.230 nan 0.000 0.433 112 D N 0.319 120.887 120.400 0.281 0.000 2.104 112 D HA -0.195 4.445 4.640 0.001 0.000 0.194 112 D C 2.191 178.632 176.300 0.236 0.000 0.994 112 D CA 1.341 55.546 54.000 0.342 0.000 0.830 112 D CB -0.106 40.818 40.800 0.206 0.000 0.959 112 D HN 0.246 nan 8.370 nan 0.000 0.452 113 K N 0.476 120.941 120.400 0.108 0.000 2.097 113 K HA -0.074 4.246 4.320 0.001 0.000 0.205 113 K C 2.241 178.841 176.600 0.000 0.000 1.050 113 K CA 1.193 57.511 56.287 0.051 0.000 0.938 113 K CB -0.061 32.452 32.500 0.022 0.000 0.718 113 K HN 0.127 nan 8.250 nan 0.000 0.442 114 S N 0.559 116.207 115.700 -0.087 0.000 2.419 114 S HA -0.145 4.325 4.470 0.001 0.000 0.235 114 S C 1.748 176.174 174.600 -0.290 0.000 1.019 114 S CA 0.927 58.989 58.200 -0.230 0.000 0.982 114 S CB -0.542 62.442 63.200 -0.361 0.000 0.789 114 S HN 0.155 nan 8.310 nan 0.000 0.490 115 F N 2.766 122.671 119.950 -0.075 0.000 2.451 115 F HA 0.144 4.672 4.527 0.001 0.000 0.299 115 F C 2.074 177.829 175.800 -0.075 0.000 1.101 115 F CA 0.398 58.348 58.000 -0.083 0.000 1.436 115 F CB -0.972 38.010 39.000 -0.030 0.000 1.074 115 F HN 0.293 nan 8.300 nan 0.000 0.553 116 N N 0.203 118.955 118.700 0.086 0.000 2.289 116 N HA -0.168 4.572 4.740 0.001 0.000 0.184 116 N C 1.304 176.810 175.510 -0.007 0.000 1.016 116 N CA 0.945 54.018 53.050 0.039 0.000 0.872 116 N CB -0.119 38.383 38.487 0.025 0.000 0.973 116 N HN 0.308 nan 8.380 nan 0.000 0.433 117 K N -0.176 120.181 120.400 -0.071 0.000 2.367 117 K HA 0.223 4.543 4.320 0.001 0.000 0.194 117 K C -0.084 176.381 176.600 -0.224 0.000 1.027 117 K CA 0.287 56.509 56.287 -0.107 0.000 1.075 117 K CB 0.578 33.007 32.500 -0.117 0.000 0.845 117 K HN 0.127 nan 8.250 nan 0.000 0.529 118 M N 2.290 121.723 119.600 -0.279 0.000 2.016 118 M HA 0.273 4.754 4.480 0.001 0.000 0.315 118 M C -1.069 175.213 176.300 -0.030 0.000 0.930 118 M CA -0.474 54.563 55.300 -0.438 0.000 0.899 118 M CB 1.109 33.287 32.600 -0.704 0.000 1.401 118 M HN -0.249 nan 8.290 nan 0.000 0.386 119 K N 1.309 121.742 120.400 0.056 0.000 2.316 119 K HA 0.455 4.775 4.320 0.001 0.000 0.251 119 K C -0.286 176.417 176.600 0.172 0.000 0.934 119 K CA -0.608 55.751 56.287 0.120 0.000 0.802 119 K CB 2.381 34.936 32.500 0.091 0.000 1.171 119 K HN 0.392 nan 8.250 nan 0.000 0.426 120 T N 2.897 117.581 114.554 0.218 0.000 2.901 120 T HA 0.157 4.507 4.350 0.001 0.000 0.301 120 T C -1.470 173.370 174.700 0.234 0.000 1.012 120 T CA -1.338 60.943 62.100 0.302 0.000 1.135 120 T CB 0.443 69.544 68.868 0.388 0.000 0.936 120 T HN 0.280 nan 8.240 nan 0.000 0.539 121 P HA 0.114 nan 4.420 nan 0.000 0.245 121 P C -0.145 177.267 177.300 0.186 0.000 1.206 121 P CA 0.453 63.657 63.100 0.174 0.000 0.781 121 P CB 0.157 31.936 31.700 0.133 0.000 0.994 122 E N -1.532 118.817 120.200 0.248 0.000 2.445 122 E HA 0.366 4.716 4.350 0.001 0.000 0.279 122 E C -0.974 175.700 176.600 0.123 0.000 1.018 122 E CA -1.160 55.333 56.400 0.156 0.000 0.816 122 E CB 0.077 29.876 29.700 0.164 0.000 1.356 122 E HN -0.325 nan 8.360 nan 0.000 0.462 123 N N 1.110 119.803 118.700 -0.011 0.000 2.447 123 N HA 0.230 4.970 4.740 0.001 0.000 0.263 123 N C -0.378 175.170 175.510 0.063 0.000 1.226 123 N CA 0.303 53.308 53.050 -0.074 0.000 0.906 123 N CB -0.009 38.128 38.487 -0.584 0.000 1.060 123 N HN 0.504 nan 8.380 nan 0.000 0.468 124 I N -2.088 118.623 120.570 0.235 0.000 2.934 124 I HA 0.555 4.725 4.170 0.001 0.000 0.306 124 I C -0.581 175.641 176.117 0.176 0.000 1.110 124 I CA -1.193 60.194 61.300 0.144 0.000 1.019 124 I CB 2.231 40.288 38.000 0.095 0.000 1.227 124 I HN 0.221 nan 8.210 nan 0.000 0.434 125 M N 4.599 124.232 119.600 0.055 0.000 2.238 125 M HA 0.621 5.102 4.480 0.001 0.000 0.350 125 M C -1.813 174.457 176.300 -0.050 0.000 1.138 125 M CA -0.533 54.722 55.300 -0.075 0.000 1.040 125 M CB 1.399 33.895 32.600 -0.173 0.000 1.639 125 M HN 0.637 nan 8.290 nan 0.000 0.451 126 L N 4.018 125.180 121.223 -0.102 0.000 2.323 126 L HA 0.678 5.018 4.340 0.001 0.000 0.265 126 L C -1.406 175.366 176.870 -0.164 0.000 1.012 126 L CA -0.779 54.077 54.840 0.026 0.000 0.820 126 L CB 2.151 44.298 42.059 0.146 0.000 1.334 126 L HN 0.639 nan 8.230 nan 0.000 0.427 127 F N 0.205 120.237 119.950 0.137 0.000 2.546 127 F HA 0.666 5.193 4.527 0.001 0.000 0.320 127 F C 0.028 175.868 175.800 0.066 0.000 1.076 127 F CA -0.638 57.396 58.000 0.056 0.000 0.928 127 F CB 2.009 41.031 39.000 0.037 0.000 1.189 127 F HN 0.219 nan 8.300 nan 0.000 0.465 128 R N 0.225 120.820 120.500 0.157 0.000 2.651 128 R HA 0.634 4.974 4.340 0.001 0.000 0.278 128 R C -0.763 175.523 176.300 -0.023 0.000 1.010 128 R CA -1.040 55.083 56.100 0.039 0.000 0.896 128 R CB 2.334 32.657 30.300 0.038 0.000 1.211 128 R HN 0.879 nan 8.270 nan 0.000 0.456 129 G N 1.527 110.311 108.800 -0.025 0.000 2.372 129 G HA2 0.394 4.354 3.960 0.001 0.000 0.323 129 G HA3 0.394 4.354 3.960 0.001 0.000 0.323 129 G C -0.947 173.914 174.900 -0.066 0.000 1.152 129 G CA -0.210 44.890 45.100 0.001 0.000 0.906 129 G HN 0.475 nan 8.290 nan 0.000 0.460 130 D N 0.823 121.162 120.400 -0.102 0.000 2.601 130 D HA 0.260 4.900 4.640 0.001 0.000 0.230 130 D C -0.809 175.489 176.300 -0.002 0.000 1.106 130 D CA -0.408 53.532 54.000 -0.099 0.000 0.873 130 D CB 2.849 43.456 40.800 -0.322 0.000 1.515 130 D HN 0.255 nan 8.370 nan 0.000 0.468 131 D N 0.673 121.108 120.400 0.060 0.000 2.387 131 D HA 0.170 4.810 4.640 0.001 0.000 0.251 131 D C -1.441 174.936 176.300 0.129 0.000 1.141 131 D CA -1.464 52.589 54.000 0.088 0.000 0.987 131 D CB 1.157 42.013 40.800 0.093 0.000 1.116 131 D HN -0.029 nan 8.370 nan 0.000 0.491 132 P HA -0.125 nan 4.420 nan 0.000 0.217 132 P C 0.921 178.346 177.300 0.208 0.000 1.148 132 P CA 1.410 64.611 63.100 0.169 0.000 0.828 132 P CB 0.122 31.924 31.700 0.169 0.000 0.783 133 A N -1.248 121.682 122.820 0.184 0.000 2.076 133 A HA -0.239 4.081 4.320 0.001 0.000 0.220 133 A C 2.135 179.827 177.584 0.180 0.000 1.160 133 A CA 1.255 53.399 52.037 0.178 0.000 0.653 133 A CB -1.882 17.201 19.000 0.139 0.000 0.801 133 A HN 0.223 nan 8.150 nan 0.000 0.455 134 Y N 0.519 120.858 120.300 0.066 0.000 2.256 134 Y HA -0.169 4.381 4.550 0.001 0.000 0.288 134 Y C 1.610 177.512 175.900 0.002 0.000 1.155 134 Y CA 1.958 60.071 58.100 0.022 0.000 1.203 134 Y CB -0.214 38.228 38.460 -0.029 0.000 0.980 134 Y HN 0.247 nan 8.280 nan 0.000 0.530 135 L N -0.070 121.113 121.223 -0.067 0.000 2.492 135 L HA 0.276 4.617 4.340 0.001 0.000 0.223 135 L C 0.947 178.017 176.870 0.333 0.000 1.132 135 L CA 0.399 55.188 54.840 -0.084 0.000 0.850 135 L CB -0.612 41.253 42.059 -0.323 0.000 0.966 135 L HN 0.424 nan 8.230 nan 0.000 0.454 136 G N -0.932 108.047 108.800 0.299 0.000 2.362 136 G HA2 -0.132 3.829 3.960 0.001 0.000 0.656 136 G HA3 -0.132 3.829 3.960 0.001 0.000 0.656 136 G C 0.433 175.486 174.900 0.256 0.000 1.376 136 G CA -0.198 45.083 45.100 0.301 0.000 0.971 136 G HN 0.008 nan 8.290 nan 0.000 0.636 137 T N -1.684 112.954 114.554 0.140 0.000 2.849 137 T HA -0.121 4.229 4.350 0.001 0.000 0.270 137 T C 1.839 176.564 174.700 0.041 0.000 1.066 137 T CA 2.156 64.308 62.100 0.086 0.000 1.130 137 T CB -0.185 68.712 68.868 0.048 0.000 0.864 137 T HN 0.966 nan 8.240 nan 0.000 0.481 138 E N 0.545 120.728 120.200 -0.028 0.000 2.482 138 E HA -0.028 4.322 4.350 0.001 0.000 0.196 138 E C 1.087 177.453 176.600 -0.390 0.000 1.047 138 E CA 0.499 56.764 56.400 -0.225 0.000 0.869 138 E CB -0.480 29.017 29.700 -0.339 0.000 0.836 138 E HN 0.660 nan 8.360 nan 0.000 0.520 139 F N 0.948 120.937 119.950 0.064 0.000 2.717 139 F HA 0.203 4.730 4.527 0.001 0.000 0.295 139 F C 2.598 178.443 175.800 0.075 0.000 1.117 139 F CA -0.120 57.928 58.000 0.080 0.000 1.361 139 F CB 0.125 39.193 39.000 0.113 0.000 1.112 139 F HN -0.034 nan 8.300 nan 0.000 0.594 140 Q N 0.882 120.806 119.800 0.207 0.000 2.096 140 Q HA -0.235 4.106 4.340 0.001 0.000 0.208 140 Q C 0.941 177.007 176.000 0.111 0.000 0.993 140 Q CA 2.011 57.901 55.803 0.146 0.000 0.862 140 Q CB -0.031 28.769 28.738 0.103 0.000 0.915 140 Q HN 0.264 nan 8.270 nan 0.000 0.416 141 N N -1.283 117.464 118.700 0.078 0.000 2.204 141 N HA 0.045 4.785 4.740 0.001 0.000 0.219 141 N C 0.261 175.803 175.510 0.053 0.000 1.151 141 N CA 0.852 53.935 53.050 0.057 0.000 0.867 141 N CB 1.330 39.837 38.487 0.033 0.000 1.043 141 N HN 0.372 nan 8.380 nan 0.000 0.516 142 T N -3.119 111.480 114.554 0.074 0.000 2.958 142 T HA 0.121 4.471 4.350 0.001 0.000 0.256 142 T C 1.632 176.416 174.700 0.140 0.000 0.983 142 T CA -0.163 61.981 62.100 0.074 0.000 0.924 142 T CB 0.008 68.883 68.868 0.012 0.000 1.136 142 T HN -0.061 nan 8.240 nan 0.000 0.506 143 L N 0.709 122.053 121.223 0.202 0.000 2.046 143 L HA 0.384 4.725 4.340 0.001 0.000 0.208 143 L C -0.050 176.908 176.870 0.147 0.000 1.077 143 L CA 1.436 56.417 54.840 0.234 0.000 0.747 143 L CB -0.472 41.732 42.059 0.241 0.000 0.896 143 L HN 0.246 nan 8.230 nan 0.000 0.432 144 L N 0.476 121.764 121.223 0.108 0.000 2.307 144 L HA 0.349 4.689 4.340 0.001 0.000 0.284 144 L C 0.106 177.012 176.870 0.060 0.000 1.023 144 L CA -0.265 54.618 54.840 0.073 0.000 0.810 144 L CB 1.040 43.134 42.059 0.059 0.000 1.231 144 L HN 0.046 nan 8.230 nan 0.000 0.423 145 N N 0.165 118.894 118.700 0.049 0.000 2.354 145 N HA 0.065 4.806 4.740 0.001 0.000 0.246 145 N C 1.161 176.688 175.510 0.030 0.000 1.285 145 N CA 0.385 53.457 53.050 0.038 0.000 0.925 145 N CB 0.843 39.349 38.487 0.032 0.000 1.174 145 N HN 0.692 nan 8.380 nan 0.000 0.478 146 S N 0.210 115.924 115.700 0.024 0.000 2.419 146 S HA -0.184 4.287 4.470 0.001 0.000 0.233 146 S C 1.020 175.630 174.600 0.016 0.000 1.016 146 S CA 1.157 59.369 58.200 0.020 0.000 0.974 146 S CB -0.404 62.806 63.200 0.017 0.000 0.786 146 S HN 0.710 nan 8.310 nan 0.000 0.492 147 N N 1.063 119.771 118.700 0.015 0.000 2.398 147 N HA 0.280 5.021 4.740 0.001 0.000 0.188 147 N C 1.271 176.786 175.510 0.008 0.000 1.122 147 N CA 0.716 53.772 53.050 0.010 0.000 0.866 147 N CB -0.416 38.075 38.487 0.008 0.000 0.970 147 N HN 0.623 nan 8.380 nan 0.000 0.462 148 G N -1.660 107.147 108.800 0.012 0.000 2.213 148 G HA2 -0.254 3.707 3.960 0.001 0.000 0.236 148 G HA3 -0.254 3.707 3.960 0.001 0.000 0.236 148 G C 0.046 174.949 174.900 0.006 0.000 0.991 148 G CA 0.335 45.441 45.100 0.009 0.000 0.629 148 G HN 0.463 nan 8.290 nan 0.000 0.517 149 T N 2.849 117.406 114.554 0.005 0.000 2.889 149 T HA 0.532 4.882 4.350 0.001 0.000 0.291 149 T C 0.934 175.639 174.700 0.008 0.000 0.995 149 T CA -0.379 61.720 62.100 -0.003 0.000 1.092 149 T CB 0.986 69.852 68.868 -0.004 0.000 0.954 149 T HN 0.213 nan 8.240 nan 0.000 0.506 150 I N 4.135 124.700 120.570 -0.008 0.000 2.668 150 I HA -0.021 4.149 4.170 0.001 0.000 0.285 150 I C 1.209 177.352 176.117 0.043 0.000 1.168 150 I CA -0.059 61.250 61.300 0.014 0.000 1.424 150 I CB -0.389 37.585 38.000 -0.043 0.000 1.377 150 I HN 0.657 nan 8.210 nan 0.000 0.560 151 N N 6.774 125.527 118.700 0.087 0.000 2.447 151 N HA -0.061 4.679 4.740 0.001 0.000 0.263 151 N C 0.950 176.550 175.510 0.150 0.000 1.226 151 N CA -0.063 53.049 53.050 0.103 0.000 0.906 151 N CB 0.886 39.439 38.487 0.110 0.000 1.060 151 N HN 0.369 nan 8.380 nan 0.000 0.468 152 K N 2.639 123.117 120.400 0.131 0.000 2.097 152 K HA -0.068 4.253 4.320 0.001 0.000 0.205 152 K C 1.584 178.307 176.600 0.206 0.000 1.050 152 K CA 1.243 57.640 56.287 0.182 0.000 0.938 152 K CB -0.455 32.120 32.500 0.126 0.000 0.718 152 K HN 0.574 nan 8.250 nan 0.000 0.442 153 T N 1.388 116.028 114.554 0.144 0.000 2.777 153 T HA -0.082 4.268 4.350 0.001 0.000 0.266 153 T C 1.964 176.758 174.700 0.157 0.000 1.040 153 T CA 1.406 63.577 62.100 0.118 0.000 1.141 153 T CB -0.165 68.750 68.868 0.077 0.000 0.868 153 T HN 0.315 nan 8.240 nan 0.000 0.444 154 A N 1.086 124.029 122.820 0.204 0.000 1.933 154 A HA -0.030 4.291 4.320 0.001 0.000 0.218 154 A C 1.989 179.796 177.584 0.372 0.000 1.175 154 A CA 1.275 53.503 52.037 0.319 0.000 0.628 154 A CB -0.900 18.297 19.000 0.329 0.000 0.814 154 A HN 0.485 nan 8.150 nan 0.000 0.444 155 F N 1.099 121.135 119.950 0.144 0.000 2.134 155 F HA -0.122 4.405 4.527 0.001 0.000 0.299 155 F C 2.132 177.984 175.800 0.087 0.000 1.097 155 F CA 1.972 60.025 58.000 0.089 0.000 1.264 155 F CB -0.204 38.829 39.000 0.056 0.000 1.001 155 F HN 0.219 nan 8.300 nan 0.000 0.479 156 E N 0.705 120.843 120.200 -0.105 0.000 2.110 156 E HA -0.192 4.158 4.350 0.001 0.000 0.193 156 E C 2.136 178.672 176.600 -0.108 0.000 0.988 156 E CA 1.267 57.544 56.400 -0.205 0.000 0.804 156 E CB -0.325 29.346 29.700 -0.047 0.000 0.745 156 E HN 0.505 nan 8.360 nan 0.000 0.458 157 K N 0.418 120.848 120.400 0.050 0.000 2.155 157 K HA 0.036 4.357 4.320 0.001 0.000 0.203 157 K C 2.112 178.831 176.600 0.199 0.000 1.052 157 K CA 0.880 57.252 56.287 0.142 0.000 0.948 157 K CB -0.017 32.613 32.500 0.217 0.000 0.728 157 K HN 0.019 nan 8.250 nan 0.000 0.448 158 A N 1.867 124.763 122.820 0.128 0.000 1.930 158 A HA -0.175 4.146 4.320 0.001 0.000 0.217 158 A C 1.860 179.420 177.584 -0.041 0.000 1.175 158 A CA 1.398 53.370 52.037 -0.109 0.000 0.627 158 A CB -0.214 18.623 19.000 -0.273 0.000 0.815 158 A HN 0.139 nan 8.150 nan 0.000 0.443 159 K N -0.382 119.907 120.400 -0.186 0.000 2.026 159 K HA -0.066 4.254 4.320 0.001 0.000 0.208 159 K C 2.348 178.883 176.600 -0.108 0.000 1.048 159 K CA 1.090 57.264 56.287 -0.188 0.000 0.929 159 K CB -0.353 31.919 32.500 -0.380 0.000 0.713 159 K HN 0.426 nan 8.250 nan 0.000 0.439 160 A N 1.878 124.634 122.820 -0.106 0.000 1.940 160 A HA -0.245 4.076 4.320 0.001 0.000 0.219 160 A C 2.053 179.564 177.584 -0.121 0.000 1.176 160 A CA 1.847 53.832 52.037 -0.087 0.000 0.631 160 A CB -0.375 18.589 19.000 -0.061 0.000 0.814 160 A HN 0.251 nan 8.150 nan 0.000 0.446 161 K N -2.433 117.867 120.400 -0.168 0.000 2.103 161 K HA -0.022 4.299 4.320 0.001 0.000 0.204 161 K C 0.939 177.197 176.600 -0.571 0.000 1.052 161 K CA 1.472 57.513 56.287 -0.412 0.000 0.945 161 K CB -0.095 32.059 32.500 -0.576 0.000 0.722 161 K HN 0.440 nan 8.250 nan 0.000 0.443 162 F N -0.266 119.625 119.950 -0.098 0.000 2.778 162 F HA 0.204 4.732 4.527 0.001 0.000 0.314 162 F C 0.108 175.832 175.800 -0.126 0.000 1.073 162 F CA -0.778 57.153 58.000 -0.115 0.000 1.218 162 F CB 0.143 39.078 39.000 -0.109 0.000 1.037 162 F HN -0.112 nan 8.300 nan 0.000 0.594 163 L N 2.093 123.347 121.223 0.052 0.000 2.513 163 L HA 0.107 4.448 4.340 0.001 0.000 0.272 163 L C 0.840 177.689 176.870 -0.036 0.000 1.187 163 L CA 0.030 54.869 54.840 -0.001 0.000 0.895 163 L CB -0.524 41.522 42.059 -0.023 0.000 1.147 163 L HN 0.395 nan 8.230 nan 0.000 0.483 164 N N 2.154 120.813 118.700 -0.069 0.000 2.754 164 N HA -0.232 4.509 4.740 0.001 0.000 0.248 164 N C -1.093 174.321 175.510 -0.160 0.000 1.093 164 N CA 1.300 54.331 53.050 -0.031 0.000 0.699 164 N CB -0.626 37.925 38.487 0.106 0.000 1.016 164 N HN 0.755 nan 8.380 nan 0.000 0.552 165 K N -0.233 119.927 120.400 -0.401 0.000 2.385 165 K HA 0.347 4.667 4.320 0.001 0.000 0.248 165 K C -0.942 175.434 176.600 -0.373 0.000 0.955 165 K CA -0.946 55.187 56.287 -0.258 0.000 0.816 165 K CB 1.122 33.559 32.500 -0.105 0.000 1.250 165 K HN 0.011 nan 8.250 nan 0.000 0.434 166 D N 1.534 121.859 120.400 -0.125 0.000 2.341 166 D HA 0.173 4.814 4.640 0.001 0.000 0.245 166 D C -0.353 175.827 176.300 -0.200 0.000 1.106 166 D CA 0.142 54.077 54.000 -0.109 0.000 0.905 166 D CB 0.915 41.702 40.800 -0.021 0.000 1.202 166 D HN 0.257 nan 8.370 nan 0.000 0.426 167 R N 1.647 121.915 120.500 -0.388 0.000 2.532 167 R HA 0.414 4.755 4.340 0.001 0.000 0.297 167 R C -1.585 174.346 176.300 -0.614 0.000 0.984 167 R CA -0.841 54.967 56.100 -0.487 0.000 0.884 167 R CB 0.888 30.827 30.300 -0.601 0.000 1.182 167 R HN 0.259 nan 8.270 nan 0.000 0.442 168 L N 3.207 124.161 121.223 -0.449 0.000 2.289 168 L HA 0.474 4.814 4.340 0.001 0.000 0.285 168 L C -0.858 175.697 176.870 -0.525 0.000 1.049 168 L CA -0.099 54.432 54.840 -0.514 0.000 0.804 168 L CB 1.443 43.153 42.059 -0.581 0.000 1.195 168 L HN 0.635 nan 8.230 nan 0.000 0.428 169 E N 3.218 123.171 120.200 -0.412 0.000 2.145 169 E HA 0.233 4.583 4.350 0.001 0.000 0.270 169 E C -0.479 175.952 176.600 -0.281 0.000 0.906 169 E CA -0.119 56.139 56.400 -0.236 0.000 0.761 169 E CB 0.763 30.481 29.700 0.031 0.000 1.116 169 E HN 0.547 nan 8.360 nan 0.000 0.408 170 Y N 2.209 122.484 120.300 -0.042 0.000 2.337 170 Y HA 0.204 4.755 4.550 0.001 0.000 0.293 170 Y C 1.524 177.415 175.900 -0.015 0.000 1.123 170 Y CA 1.088 59.184 58.100 -0.006 0.000 1.201 170 Y CB -0.226 38.263 38.460 0.048 0.000 1.011 170 Y HN 0.563 nan 8.280 nan 0.000 0.545 171 G N -1.466 107.430 108.800 0.160 0.000 2.616 171 G HA2 0.204 4.165 3.960 0.001 0.000 0.268 171 G HA3 0.204 4.165 3.960 0.001 0.000 0.268 171 G C -1.102 173.800 174.900 0.004 0.000 1.213 171 G CA -0.548 44.628 45.100 0.127 0.000 0.926 171 G HN 0.086 nan 8.290 nan 0.000 0.523 172 Y N -1.039 119.368 120.300 0.178 0.000 2.457 172 Y HA 0.278 4.829 4.550 0.001 0.000 0.341 172 Y C 0.965 176.923 175.900 0.097 0.000 1.240 172 Y CA 0.250 58.402 58.100 0.086 0.000 1.437 172 Y CB 0.699 39.152 38.460 -0.011 0.000 1.328 172 Y HN 0.136 nan 8.280 nan 0.000 0.588 173 I N 2.024 122.681 120.570 0.146 0.000 2.328 173 I HA 0.198 4.368 4.170 0.001 0.000 0.287 173 I C -0.522 175.634 176.117 0.064 0.000 1.012 173 I CA -0.406 60.923 61.300 0.048 0.000 1.195 173 I CB 0.898 38.806 38.000 -0.153 0.000 1.350 173 I HN 0.499 nan 8.210 nan 0.000 0.464 174 S N 4.612 120.383 115.700 0.118 0.000 2.474 174 S HA 0.447 4.917 4.470 0.001 0.000 0.276 174 S C 0.349 174.951 174.600 0.002 0.000 1.227 174 S CA -0.593 57.666 58.200 0.098 0.000 1.050 174 S CB 0.858 64.133 63.200 0.125 0.000 0.939 174 S HN 0.789 nan 8.310 nan 0.000 0.490 175 T N 0.154 114.727 114.554 0.032 0.000 2.831 175 T HA 0.781 5.132 4.350 0.001 0.000 0.287 175 T C -0.474 174.296 174.700 0.117 0.000 1.070 175 T CA -0.824 61.316 62.100 0.066 0.000 1.010 175 T CB 1.460 70.380 68.868 0.086 0.000 1.264 175 T HN 0.367 nan 8.240 nan 0.000 0.532 176 S N -0.175 115.642 115.700 0.195 0.000 2.570 176 S HA 0.513 4.983 4.470 0.001 0.000 0.286 176 S C 1.018 175.804 174.600 0.310 0.000 1.099 176 S CA -0.942 57.393 58.200 0.225 0.000 0.913 176 S CB 1.591 64.922 63.200 0.218 0.000 1.085 176 S HN 0.681 nan 8.310 nan 0.000 0.480 177 L N 0.548 121.929 121.223 0.264 0.000 2.291 177 L HA 0.121 4.461 4.340 0.001 0.000 0.214 177 L C 0.319 177.414 176.870 0.375 0.000 1.120 177 L CA 1.212 56.220 54.840 0.279 0.000 0.799 177 L CB -0.165 41.935 42.059 0.068 0.000 0.925 177 L HN 0.493 nan 8.230 nan 0.000 0.446 178 M N -1.958 117.762 119.600 0.201 0.000 2.691 178 M HA 0.214 4.695 4.480 0.001 0.000 0.293 178 M C -0.384 175.642 176.300 -0.456 0.000 1.259 178 M CA -0.706 54.507 55.300 -0.145 0.000 0.827 178 M CB 1.534 34.076 32.600 -0.097 0.000 1.753 178 M HN -0.289 nan 8.290 nan 0.000 0.465 179 N N 1.920 120.003 118.700 -1.029 0.000 2.971 179 N HA 0.216 4.957 4.740 0.001 0.000 0.294 179 N C -0.977 174.398 175.510 -0.225 0.000 1.210 179 N CA -0.276 52.406 53.050 -0.613 0.000 1.157 179 N CB -0.399 37.683 38.487 -0.675 0.000 1.450 179 N HN 0.508 nan 8.380 nan 0.000 0.527 180 V N 0.567 120.439 119.914 -0.071 0.000 2.924 180 V HA 0.141 4.261 4.120 0.001 0.000 0.305 180 V C 1.575 177.649 176.094 -0.033 0.000 1.073 180 V CA 0.093 62.379 62.300 -0.023 0.000 1.098 180 V CB 0.684 32.535 31.823 0.047 0.000 1.000 180 V HN 0.508 nan 8.190 nan 0.000 0.484 181 S N 0.833 116.490 115.700 -0.071 0.000 2.402 181 S HA -0.312 4.159 4.470 0.001 0.000 0.233 181 S C 1.742 176.243 174.600 -0.165 0.000 1.030 181 S CA 1.808 59.950 58.200 -0.096 0.000 1.003 181 S CB -0.748 62.400 63.200 -0.087 0.000 0.813 181 S HN 0.952 nan 8.310 nan 0.000 0.477 182 Q N 0.307 119.929 119.800 -0.296 0.000 2.084 182 Q HA -0.067 4.273 4.340 0.001 0.000 0.202 182 Q C 0.922 176.511 176.000 -0.684 0.000 0.978 182 Q CA 1.657 57.094 55.803 -0.610 0.000 0.844 182 Q CB -0.110 28.018 28.738 -1.017 0.000 0.898 182 Q HN 0.784 nan 8.270 nan 0.000 0.426 183 F N -1.857 118.087 119.950 -0.010 0.000 2.682 183 F HA 0.395 4.923 4.527 0.001 0.000 0.308 183 F C 1.587 177.375 175.800 -0.020 0.000 1.093 183 F CA 0.067 58.063 58.000 -0.008 0.000 1.244 183 F CB 0.305 39.309 39.000 0.006 0.000 1.052 183 F HN 0.037 nan 8.300 nan 0.000 0.573 184 A N 0.460 123.322 122.820 0.070 0.000 2.119 184 A HA 0.118 4.439 4.320 0.001 0.000 0.217 184 A C 2.336 179.924 177.584 0.008 0.000 1.153 184 A CA 1.364 53.415 52.037 0.023 0.000 0.692 184 A CB -1.091 17.891 19.000 -0.030 0.000 0.799 184 A HN 0.376 nan 8.150 nan 0.000 0.458 185 G N -0.762 108.041 108.800 0.004 0.000 2.985 185 G HA2 0.134 4.095 3.960 0.001 0.000 0.209 185 G HA3 0.134 4.095 3.960 0.001 0.000 0.209 185 G C 0.808 175.719 174.900 0.017 0.000 1.165 185 G CA -0.454 44.646 45.100 -0.001 0.000 0.776 185 G HN 0.463 nan 8.290 nan 0.000 0.541 186 R N 0.393 120.917 120.500 0.040 0.000 2.615 186 R HA 0.192 4.533 4.340 0.001 0.000 0.270 186 R C -1.273 175.040 176.300 0.020 0.000 1.081 186 R CA -1.394 54.733 56.100 0.044 0.000 1.154 186 R CB 0.894 31.237 30.300 0.071 0.000 1.063 186 R HN -0.013 nan 8.270 nan 0.000 0.519 187 P HA -0.040 nan 4.420 nan 0.000 0.229 187 P C -0.029 177.266 177.300 -0.009 0.000 1.160 187 P CA 1.267 64.373 63.100 0.009 0.000 0.777 187 P CB 0.390 32.108 31.700 0.030 0.000 0.814 188 I N 0.965 121.519 120.570 -0.026 0.000 2.410 188 I HA 0.290 4.460 4.170 0.001 0.000 0.286 188 I C -0.183 175.871 176.117 -0.105 0.000 1.009 188 I CA -0.981 60.277 61.300 -0.070 0.000 1.111 188 I CB 2.021 39.962 38.000 -0.098 0.000 1.262 188 I HN -0.289 nan 8.210 nan 0.000 0.443 189 I N 5.036 125.549 120.570 -0.094 0.000 2.378 189 I HA 0.362 4.532 4.170 0.001 0.000 0.291 189 I C 0.098 176.113 176.117 -0.171 0.000 0.992 189 I CA -0.304 60.948 61.300 -0.081 0.000 1.154 189 I CB 1.563 39.565 38.000 0.004 0.000 1.315 189 I HN 0.470 nan 8.210 nan 0.000 0.448 190 T N 6.654 121.035 114.554 -0.287 0.000 2.794 190 T HA 0.399 4.749 4.350 0.001 0.000 0.280 190 T C 0.063 174.390 174.700 -0.622 0.000 0.987 190 T CA -0.751 61.016 62.100 -0.556 0.000 0.993 190 T CB 1.392 69.710 68.868 -0.916 0.000 0.939 190 T HN 0.347 nan 8.240 nan 0.000 0.449 191 K N 2.857 122.867 120.400 -0.650 0.000 2.316 191 K HA 0.419 4.740 4.320 0.001 0.000 0.267 191 K C -1.057 175.138 176.600 -0.675 0.000 1.025 191 K CA -0.461 55.399 56.287 -0.713 0.000 0.896 191 K CB 0.818 32.990 32.500 -0.548 0.000 1.124 191 K HN 0.408 nan 8.250 nan 0.000 0.451 192 F N 2.279 121.985 119.950 -0.407 0.000 2.404 192 F HA 0.258 4.786 4.527 0.001 0.000 0.345 192 F C 0.662 176.266 175.800 -0.327 0.000 1.110 192 F CA -0.682 57.123 58.000 -0.325 0.000 1.130 192 F CB 1.011 39.843 39.000 -0.280 0.000 1.129 192 F HN 0.120 nan 8.300 nan 0.000 0.500 193 K N 3.403 123.687 120.400 -0.193 0.000 2.263 193 K HA 0.482 4.802 4.320 0.001 0.000 0.282 193 K C -1.092 175.407 176.600 -0.167 0.000 1.089 193 K CA -0.436 55.541 56.287 -0.516 0.000 0.907 193 K CB 1.264 33.133 32.500 -1.051 0.000 1.148 193 K HN 0.333 nan 8.250 nan 0.000 0.470 194 V N 2.859 122.825 119.914 0.086 0.000 2.384 194 V HA 0.343 4.464 4.120 0.001 0.000 0.287 194 V C 0.224 176.526 176.094 0.346 0.000 1.020 194 V CA -0.969 61.446 62.300 0.192 0.000 0.850 194 V CB 1.308 33.213 31.823 0.137 0.000 0.987 194 V HN 0.853 nan 8.190 nan 0.000 0.436 195 A N 4.401 127.396 122.820 0.292 0.000 2.351 195 A HA 0.448 4.768 4.320 0.001 0.000 0.257 195 A C 0.395 178.059 177.584 0.133 0.000 1.087 195 A CA -0.386 51.780 52.037 0.216 0.000 0.798 195 A CB 0.236 19.332 19.000 0.161 0.000 1.033 195 A HN 0.890 nan 8.150 nan 0.000 0.488 196 K N 0.364 120.808 120.400 0.074 0.000 2.550 196 K HA 0.226 4.546 4.320 0.001 0.000 0.280 196 K C 1.156 177.804 176.600 0.080 0.000 0.987 196 K CA 1.307 57.642 56.287 0.080 0.000 1.048 196 K CB -0.234 32.288 32.500 0.037 0.000 0.879 196 K HN 1.724 nan 8.250 nan 0.000 0.491 197 G N 2.125 110.982 108.800 0.095 0.000 2.199 197 G HA2 -0.257 3.704 3.960 0.001 0.000 0.254 197 G HA3 -0.257 3.704 3.960 0.001 0.000 0.254 197 G C -0.065 174.883 174.900 0.080 0.000 0.982 197 G CA 0.264 45.411 45.100 0.078 0.000 0.632 197 G HN 0.652 nan 8.290 nan 0.000 0.529 198 S N 0.836 116.593 115.700 0.094 0.000 2.576 198 S HA 0.416 4.887 4.470 0.001 0.000 0.276 198 S C 0.580 175.232 174.600 0.086 0.000 1.339 198 S CA -0.190 58.056 58.200 0.077 0.000 1.039 198 S CB 0.967 64.217 63.200 0.083 0.000 0.902 198 S HN 0.444 nan 8.310 nan 0.000 0.516 199 K N 1.846 122.271 120.400 0.042 0.000 2.412 199 K HA 0.431 4.752 4.320 0.001 0.000 0.284 199 K C -0.324 176.327 176.600 0.086 0.000 1.046 199 K CA 0.062 56.387 56.287 0.064 0.000 0.999 199 K CB 0.332 32.785 32.500 -0.079 0.000 0.941 199 K HN 0.638 nan 8.250 nan 0.000 0.474 200 A N 2.139 125.105 122.820 0.244 0.000 2.547 200 A HA 0.540 4.861 4.320 0.001 0.000 0.300 200 A C -0.771 176.999 177.584 0.310 0.000 1.061 200 A CA -0.645 51.564 52.037 0.286 0.000 0.808 200 A CB 1.421 20.567 19.000 0.244 0.000 1.304 200 A HN 0.690 nan 8.150 nan 0.000 0.393 201 G N 0.527 109.516 108.800 0.315 0.000 2.544 201 G HA2 0.527 4.488 3.960 0.001 0.000 0.313 201 G HA3 0.527 4.488 3.960 0.001 0.000 0.313 201 G C -1.067 174.050 174.900 0.362 0.000 1.316 201 G CA -0.479 44.753 45.100 0.220 0.000 0.944 201 G HN 0.962 nan 8.290 nan 0.000 0.489 202 Y N 4.362 124.907 120.300 0.408 0.000 2.539 202 Y HA 0.349 4.899 4.550 0.001 0.000 0.352 202 Y C 1.342 177.388 175.900 0.243 0.000 1.004 202 Y CA -0.678 57.597 58.100 0.292 0.000 1.278 202 Y CB 0.676 39.276 38.460 0.234 0.000 1.136 202 Y HN 0.523 nan 8.280 nan 0.000 0.528 203 I N 0.471 120.951 120.570 -0.150 0.000 3.976 203 I HA 0.211 4.381 4.170 0.001 0.000 0.337 203 I C 0.776 176.733 176.117 -0.267 0.000 1.359 203 I CA -0.008 61.225 61.300 -0.112 0.000 1.098 203 I CB 0.271 38.251 38.000 -0.032 0.000 1.027 203 I HN 0.340 nan 8.210 nan 0.000 0.394 204 D N 3.319 123.417 120.400 -0.503 0.000 2.123 204 D HA -0.089 4.552 4.640 0.001 0.000 0.196 204 D C -0.373 175.747 176.300 -0.299 0.000 0.992 204 D CA 1.624 55.400 54.000 -0.375 0.000 0.833 204 D CB -1.328 39.217 40.800 -0.425 0.000 0.954 204 D HN 0.352 nan 8.370 nan 0.000 0.455 205 P HA -0.020 nan 4.420 nan 0.000 0.222 205 P C 1.401 178.445 177.300 -0.427 0.000 1.147 205 P CA 0.728 63.533 63.100 -0.492 0.000 0.790 205 P CB 0.048 31.142 31.700 -1.010 0.000 0.780 206 I N -2.485 117.878 120.570 -0.345 0.000 2.584 206 I HA -0.011 4.159 4.170 0.001 0.000 0.255 206 I C 0.907 176.961 176.117 -0.105 0.000 1.145 206 I CA 0.725 61.938 61.300 -0.145 0.000 1.462 206 I CB 0.126 38.105 38.000 -0.035 0.000 1.102 206 I HN -0.108 nan 8.210 nan 0.000 0.433 207 S N -0.518 115.104 115.700 -0.130 0.000 2.603 207 S HA 0.570 5.041 4.470 0.001 0.000 0.274 207 S C 0.371 174.862 174.600 -0.182 0.000 1.168 207 S CA -0.301 57.822 58.200 -0.128 0.000 0.963 207 S CB 1.548 64.749 63.200 0.000 0.000 1.078 207 S HN 0.156 nan 8.310 nan 0.000 0.477 208 A N 3.765 126.388 122.820 -0.329 0.000 2.121 208 A HA 0.154 4.475 4.320 0.001 0.000 0.218 208 A C 1.044 178.484 177.584 -0.240 0.000 1.154 208 A CA 1.096 52.943 52.037 -0.317 0.000 0.679 208 A CB -0.649 18.114 19.000 -0.396 0.000 0.795 208 A HN 0.776 nan 8.150 nan 0.000 0.458 209 F N 0.354 120.294 119.950 -0.017 0.000 2.558 209 F HA 0.285 4.812 4.527 -0.000 0.000 0.298 209 F C 1.665 177.470 175.800 0.009 0.000 1.119 209 F CA -0.374 57.623 58.000 -0.005 0.000 1.451 209 F CB -0.867 38.130 39.000 -0.004 0.000 1.091 209 F HN 0.174 nan 8.300 nan 0.000 0.563 210 A N 0.702 123.603 122.820 0.135 0.000 2.483 210 A HA 0.454 4.774 4.320 0.001 0.000 0.238 210 A C 1.148 178.784 177.584 0.087 0.000 1.070 210 A CA 0.177 52.269 52.037 0.092 0.000 0.770 210 A CB -0.451 18.549 19.000 0.000 0.000 1.008 210 A HN 0.321 nan 8.150 nan 0.000 0.497 211 G N 0.266 109.145 108.800 0.133 0.000 2.614 211 G HA2 0.371 4.332 3.960 0.001 0.000 0.239 211 G HA3 0.371 4.332 3.960 0.001 0.000 0.239 211 G C 0.252 175.206 174.900 0.091 0.000 1.240 211 G CA -0.260 44.947 45.100 0.178 0.000 0.842 211 G HN 0.991 nan 8.290 nan 0.000 0.584 212 Q N 0.008 119.860 119.800 0.086 0.000 2.262 212 Q HA 0.086 4.427 4.340 0.001 0.000 0.298 212 Q C 0.689 176.728 176.000 0.065 0.000 1.083 212 Q CA 0.077 55.909 55.803 0.048 0.000 0.962 212 Q CB -0.152 28.609 28.738 0.038 0.000 1.104 212 Q HN 0.520 nan 8.270 nan 0.000 0.376 213 L N 2.526 123.766 121.223 0.028 0.000 3.839 213 L HA -0.275 4.066 4.340 0.001 0.000 0.416 213 L C 0.169 177.071 176.870 0.052 0.000 1.195 213 L CA 0.592 55.482 54.840 0.084 0.000 0.946 213 L CB -1.648 40.504 42.059 0.155 0.000 1.891 213 L HN 0.725 nan 8.230 nan 0.000 0.963 214 E N 1.328 121.500 120.200 -0.046 0.000 2.376 214 E HA 0.237 4.588 4.350 0.001 0.000 0.266 214 E C 0.114 176.731 176.600 0.028 0.000 1.009 214 E CA -0.152 56.260 56.400 0.019 0.000 0.902 214 E CB 0.556 30.272 29.700 0.027 0.000 0.972 214 E HN 0.138 nan 8.360 nan 0.000 0.439 215 M N 5.299 124.980 119.600 0.134 0.000 2.181 215 M HA 0.264 4.744 4.480 0.001 0.000 0.323 215 M C -0.892 175.501 176.300 0.154 0.000 1.004 215 M CA -1.024 54.395 55.300 0.198 0.000 0.941 215 M CB 1.097 33.858 32.600 0.268 0.000 1.579 215 M HN 0.514 nan 8.290 nan 0.000 0.427 216 L N 4.943 126.268 121.223 0.169 0.000 2.312 216 L HA 0.612 4.953 4.340 0.001 0.000 0.281 216 L C -1.152 175.884 176.870 0.276 0.000 1.070 216 L CA -0.083 54.861 54.840 0.174 0.000 0.805 216 L CB 0.836 42.952 42.059 0.095 0.000 1.174 216 L HN 0.631 nan 8.230 nan 0.000 0.434 217 L N 6.312 127.606 121.223 0.119 0.000 2.334 217 L HA 0.632 4.972 4.340 0.001 0.000 0.273 217 L C -2.120 174.592 176.870 -0.263 0.000 1.013 217 L CA -2.042 52.734 54.840 -0.107 0.000 0.816 217 L CB 1.825 43.781 42.059 -0.171 0.000 1.278 217 L HN 0.503 nan 8.230 nan 0.000 0.431 218 P HA 0.076 nan 4.420 nan 0.000 0.272 218 P C -0.974 176.139 177.300 -0.311 0.000 1.230 218 P CA -0.454 62.221 63.100 -0.709 0.000 0.788 218 P CB 0.491 31.670 31.700 -0.868 0.000 0.949 219 R N 0.833 121.069 120.500 -0.441 0.000 2.726 219 R HA 0.077 4.417 4.340 0.001 0.000 0.272 219 R C 0.001 176.212 176.300 -0.148 0.000 1.097 219 R CA -0.265 55.554 56.100 -0.469 0.000 1.198 219 R CB -0.638 29.147 30.300 -0.859 0.000 1.114 219 R HN 0.545 nan 8.270 nan 0.000 0.550 220 H N -1.331 117.628 119.070 -0.186 0.000 2.791 220 H HA -0.148 4.408 4.556 0.001 0.000 0.302 220 H C -1.147 174.095 175.328 -0.143 0.000 1.198 220 H CA 0.983 56.951 56.048 -0.133 0.000 1.145 220 H CB -1.195 28.523 29.762 -0.074 0.000 1.385 220 H HN 0.626 nan 8.280 nan 0.000 0.409 221 S N 0.123 115.736 115.700 -0.145 0.000 2.585 221 S HA 0.472 4.943 4.470 0.001 0.000 0.277 221 S C 0.410 174.925 174.600 -0.142 0.000 1.241 221 S CA -0.279 57.853 58.200 -0.114 0.000 1.041 221 S CB 1.784 64.927 63.200 -0.094 0.000 0.987 221 S HN 0.369 nan 8.310 nan 0.000 0.512 222 T N 3.307 117.798 114.554 -0.106 0.000 2.797 222 T HA 0.567 4.918 4.350 0.001 0.000 0.279 222 T C -0.955 173.750 174.700 0.007 0.000 0.991 222 T CA -0.431 61.581 62.100 -0.147 0.000 0.979 222 T CB 0.349 69.137 68.868 -0.134 0.000 0.943 222 T HN 0.563 nan 8.240 nan 0.000 0.444 223 Y N -0.055 120.247 120.300 0.003 0.000 2.536 223 Y HA 0.647 5.197 4.550 0.001 0.000 0.347 223 Y C -0.383 175.579 175.900 0.103 0.000 1.000 223 Y CA -1.404 56.742 58.100 0.077 0.000 1.051 223 Y CB 1.161 39.715 38.460 0.157 0.000 1.259 223 Y HN 0.593 nan 8.280 nan 0.000 0.468 224 H N 3.747 122.925 119.070 0.179 0.000 2.476 224 H HA 0.442 4.999 4.556 0.001 0.000 0.328 224 H C -1.044 174.374 175.328 0.151 0.000 1.073 224 H CA -0.728 55.378 56.048 0.097 0.000 1.229 224 H CB 1.233 31.026 29.762 0.051 0.000 1.432 224 H HN 0.857 nan 8.280 nan 0.000 0.477 225 I N 5.903 126.357 120.570 -0.192 0.000 2.363 225 I HA -0.074 4.096 4.170 0.001 0.000 0.292 225 I C 0.766 176.849 176.117 -0.056 0.000 1.075 225 I CA -0.082 61.187 61.300 -0.052 0.000 1.333 225 I CB 0.690 38.678 38.000 -0.019 0.000 1.415 225 I HN 0.625 nan 8.210 nan 0.000 0.502 226 D N 4.050 124.499 120.400 0.082 0.000 2.216 226 D HA 0.010 4.650 4.640 0.001 0.000 0.208 226 D C 0.185 176.520 176.300 0.058 0.000 0.960 226 D CA 1.059 55.136 54.000 0.127 0.000 0.861 226 D CB 0.316 41.177 40.800 0.102 0.000 0.985 226 D HN 0.536 nan 8.370 nan 0.000 0.493 227 D N -0.927 119.486 120.400 0.022 0.000 2.859 227 D HA 0.403 5.043 4.640 0.001 0.000 0.223 227 D C -1.384 174.931 176.300 0.024 0.000 1.218 227 D CA -0.438 53.576 54.000 0.022 0.000 0.850 227 D CB 2.032 42.839 40.800 0.012 0.000 1.656 227 D HN -0.277 nan 8.370 nan 0.000 0.484 228 M N 2.946 122.586 119.600 0.067 0.000 2.267 228 M HA 0.508 4.988 4.480 0.001 0.000 0.289 228 M C -1.059 175.405 176.300 0.273 0.000 1.043 228 M CA -0.653 54.729 55.300 0.137 0.000 0.928 228 M CB 2.375 35.054 32.600 0.132 0.000 1.613 228 M HN 0.380 nan 8.290 nan 0.000 0.450 229 R N 2.266 122.903 120.500 0.228 0.000 2.739 229 R HA 0.793 5.133 4.340 0.001 0.000 0.271 229 R C -1.697 174.532 176.300 -0.118 0.000 1.010 229 R CA -1.075 55.126 56.100 0.167 0.000 0.897 229 R CB 1.478 31.826 30.300 0.081 0.000 1.236 229 R HN 0.586 nan 8.270 nan 0.000 0.466 230 L N 2.193 123.199 121.223 -0.363 0.000 2.426 230 L HA 0.224 4.565 4.340 0.001 0.000 0.271 230 L C 0.825 177.588 176.870 -0.179 0.000 1.169 230 L CA -0.412 54.191 54.840 -0.396 0.000 0.836 230 L CB 1.214 42.988 42.059 -0.476 0.000 1.112 230 L HN 0.923 nan 8.230 nan 0.000 0.465 231 S N 0.790 116.406 115.700 -0.141 0.000 2.606 231 S HA -0.031 4.439 4.470 0.001 0.000 0.257 231 S C 1.370 175.927 174.600 -0.073 0.000 1.327 231 S CA -0.000 58.150 58.200 -0.083 0.000 0.984 231 S CB 1.154 64.315 63.200 -0.066 0.000 0.941 231 S HN 0.729 nan 8.310 nan 0.000 0.576 232 S N 1.235 116.906 115.700 -0.048 0.000 2.381 232 S HA -0.255 4.215 4.470 0.001 0.000 0.230 232 S C 1.299 175.873 174.600 -0.042 0.000 1.052 232 S CA 2.102 60.279 58.200 -0.038 0.000 1.068 232 S CB -1.210 61.974 63.200 -0.027 0.000 0.918 232 S HN 0.942 nan 8.310 nan 0.000 0.448 233 D N -0.950 119.424 120.400 -0.044 0.000 2.328 233 D HA 0.258 4.898 4.640 0.001 0.000 0.221 233 D C 1.296 177.566 176.300 -0.050 0.000 1.072 233 D CA 0.828 54.805 54.000 -0.039 0.000 0.850 233 D CB -0.781 40.001 40.800 -0.031 0.000 0.922 233 D HN 0.613 nan 8.370 nan 0.000 0.516 234 G N 0.934 109.689 108.800 -0.075 0.000 2.155 234 G HA2 -0.382 3.579 3.960 0.001 0.000 0.257 234 G HA3 -0.382 3.579 3.960 0.001 0.000 0.257 234 G C 0.981 175.829 174.900 -0.087 0.000 0.983 234 G CA 0.599 45.640 45.100 -0.098 0.000 0.676 234 G HN 0.472 nan 8.290 nan 0.000 0.528 235 K N -0.607 119.752 120.400 -0.067 0.000 2.367 235 K HA 0.173 4.493 4.320 0.001 0.000 0.194 235 K C 0.959 177.530 176.600 -0.048 0.000 1.027 235 K CA 0.416 56.676 56.287 -0.046 0.000 1.075 235 K CB 0.419 32.902 32.500 -0.030 0.000 0.845 235 K HN 0.551 nan 8.250 nan 0.000 0.529 236 Q N 0.368 120.124 119.800 -0.073 0.000 2.421 236 Q HA 0.444 4.784 4.340 0.001 0.000 0.280 236 Q C -1.060 174.873 176.000 -0.112 0.000 1.085 236 Q CA -0.650 55.112 55.803 -0.068 0.000 0.807 236 Q CB 2.801 31.509 28.738 -0.049 0.000 1.405 236 Q HN 0.022 nan 8.270 nan 0.000 0.419 237 I N 2.299 122.819 120.570 -0.082 0.000 2.336 237 I HA 0.285 4.455 4.170 0.001 0.000 0.292 237 I C -0.568 175.518 176.117 -0.051 0.000 0.991 237 I CA -0.693 60.563 61.300 -0.073 0.000 1.227 237 I CB 0.921 38.941 38.000 0.033 0.000 1.366 237 I HN 0.352 nan 8.210 nan 0.000 0.466 238 I N 7.688 128.230 120.570 -0.046 0.000 2.312 238 I HA 0.384 4.555 4.170 0.001 0.000 0.290 238 I C 0.082 176.168 176.117 -0.051 0.000 1.008 238 I CA -0.336 60.933 61.300 -0.052 0.000 1.226 238 I CB 0.907 38.883 38.000 -0.040 0.000 1.371 238 I HN 0.391 nan 8.210 nan 0.000 0.468 239 I N 5.665 126.166 120.570 -0.115 0.000 2.336 239 I HA 0.291 4.462 4.170 0.001 0.000 0.292 239 I C 0.186 176.169 176.117 -0.223 0.000 0.991 239 I CA -0.303 60.912 61.300 -0.142 0.000 1.227 239 I CB 1.764 39.653 38.000 -0.186 0.000 1.366 239 I HN 0.450 nan 8.210 nan 0.000 0.466 240 T N 5.568 120.022 114.554 -0.166 0.000 2.771 240 T HA 0.705 5.055 4.350 0.001 0.000 0.281 240 T C -0.242 174.362 174.700 -0.160 0.000 0.982 240 T CA -0.516 61.464 62.100 -0.200 0.000 0.978 240 T CB 1.542 70.332 68.868 -0.129 0.000 0.930 240 T HN 0.718 nan 8.240 nan 0.000 0.447 241 A N 2.575 125.268 122.820 -0.212 0.000 2.498 241 A HA 0.804 5.125 4.320 0.001 0.000 0.298 241 A C -0.238 177.350 177.584 0.006 0.000 1.075 241 A CA -0.842 51.169 52.037 -0.042 0.000 0.714 241 A CB 1.504 20.499 19.000 -0.009 0.000 1.299 241 A HN 0.621 nan 8.150 nan 0.000 0.407 242 T N 2.288 116.911 114.554 0.115 0.000 2.756 242 T HA 0.433 4.784 4.350 0.001 0.000 0.290 242 T C -0.077 174.728 174.700 0.175 0.000 0.985 242 T CA -0.131 62.012 62.100 0.072 0.000 0.955 242 T CB 0.561 69.461 68.868 0.053 0.000 0.930 242 T HN 0.612 nan 8.240 nan 0.000 0.451 243 M N 3.844 123.527 119.600 0.138 0.000 2.219 243 M HA 0.377 4.858 4.480 0.001 0.000 0.353 243 M C 0.135 176.495 176.300 0.099 0.000 1.304 243 M CA 0.230 55.608 55.300 0.130 0.000 1.115 243 M CB 0.170 32.791 32.600 0.035 0.000 1.664 243 M HN 0.593 nan 8.290 nan 0.000 0.459 244 M N 4.235 123.888 119.600 0.088 0.000 2.785 244 M HA 0.382 4.863 4.480 0.001 0.000 0.374 244 M C 0.394 176.710 176.300 0.026 0.000 1.221 244 M CA 0.095 55.429 55.300 0.057 0.000 0.912 244 M CB 0.106 32.739 32.600 0.056 0.000 1.355 244 M HN 0.969 nan 8.290 nan 0.000 0.513 245 G N 0.354 109.160 108.800 0.010 0.000 2.750 245 G HA2 -0.197 3.763 3.960 0.001 0.000 0.228 245 G HA3 -0.197 3.763 3.960 0.001 0.000 0.228 245 G C -0.382 174.498 174.900 -0.033 0.000 1.367 245 G CA -0.483 44.607 45.100 -0.017 0.000 0.871 245 G HN 0.291 nan 8.290 nan 0.000 0.560 246 T N 0.000 114.530 114.554 -0.039 0.000 3.816 246 T HA 0.000 4.350 4.350 0.001 0.000 0.228 246 T CA 0.000 62.086 62.100 -0.023 0.000 1.349 246 T CB 0.000 68.833 68.868 -0.058 0.000 0.612 246 T HN 0.000 nan 8.240 nan 0.000 0.658