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 1p1b_1_D DATA FIRST_RESID 43 DATA SEQUENCE RWETPYMHSL AAAAASRGGR VLEVGFGMAI AASRVQQAPI KEHWIIECND DATA SEQUENCE GVFQRLQNWA LKQPHKVVPL KGLWEEVAPT LPDGHFDGIL YDTYPLSEET DATA SEQUENCE WHTHQFNFIK THAFRLLKPG GILTYCNLTS WGELMKSKYT DITAMFEETQ DATA SEQUENCE VPALLEAGFQ RENICTEVMA LVPPADCRYY AFPQMITPLV TKH 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 43 R HA 0.000 nan 4.340 nan 0.000 0.208 43 R C 0.000 176.270 176.300 -0.051 0.000 0.893 43 R CA 0.000 56.071 56.100 -0.048 0.000 0.921 43 R CB 0.000 30.217 30.300 -0.138 0.000 0.687 44 W N 4.292 125.589 121.300 -0.006 0.000 2.468 44 W HA -0.059 4.603 4.660 0.003 0.000 0.262 44 W C 0.221 176.725 176.519 -0.026 0.000 1.241 44 W CA 1.253 58.588 57.345 -0.016 0.000 1.232 44 W CB 0.214 29.663 29.460 -0.018 0.000 1.124 44 W HN 0.554 nan 8.180 nan 0.000 0.597 45 E N 0.912 120.632 120.200 -0.801 0.000 2.444 45 E HA 0.036 4.389 4.350 0.004 0.000 0.191 45 E C 1.340 177.725 176.600 -0.359 0.000 1.041 45 E CA 0.332 56.280 56.400 -0.754 0.000 0.883 45 E CB -0.741 28.339 29.700 -1.033 0.000 1.024 45 E HN -0.005 nan 8.360 nan 0.000 0.470 46 T N 2.595 116.968 114.554 -0.303 0.000 2.665 46 T HA -0.108 4.245 4.350 0.004 0.000 0.268 46 T C -0.860 173.562 174.700 -0.464 0.000 1.035 46 T CA 1.862 63.724 62.100 -0.397 0.000 1.151 46 T CB -1.035 67.640 68.868 -0.323 0.000 0.862 46 T HN 0.238 nan 8.240 nan 0.000 0.438 47 P HA -0.105 nan 4.420 nan 0.000 0.216 47 P C 1.067 178.372 177.300 0.009 0.000 1.150 47 P CA 1.066 64.134 63.100 -0.052 0.000 0.843 47 P CB -0.129 31.597 31.700 0.043 0.000 0.787 48 Y N -1.185 119.024 120.300 -0.151 0.000 2.220 48 Y HA -0.137 4.415 4.550 0.004 0.000 0.291 48 Y C 2.202 178.032 175.900 -0.117 0.000 1.129 48 Y CA 0.994 59.022 58.100 -0.119 0.000 1.161 48 Y CB -0.361 37.996 38.460 -0.171 0.000 0.997 48 Y HN -0.218 nan 8.280 nan 0.000 0.522 49 M N -0.038 119.424 119.600 -0.230 0.000 2.202 49 M HA -0.222 4.260 4.480 0.004 0.000 0.262 49 M C 1.783 178.003 176.300 -0.135 0.000 1.063 49 M CA 1.657 56.798 55.300 -0.264 0.000 1.097 49 M CB -1.165 31.285 32.600 -0.251 0.000 1.382 49 M HN 0.417 nan 8.290 nan 0.000 0.413 50 H N -2.074 116.920 119.070 -0.126 0.000 2.436 50 H HA -0.038 4.521 4.556 0.004 0.000 0.294 50 H C 2.284 177.551 175.328 -0.102 0.000 1.048 50 H CA 1.161 57.158 56.048 -0.085 0.000 1.353 50 H CB 0.177 29.916 29.762 -0.039 0.000 1.414 50 H HN 0.422 nan 8.280 nan 0.000 0.536 51 S N 0.836 116.531 115.700 -0.008 0.000 2.368 51 S HA -0.114 4.359 4.470 0.004 0.000 0.224 51 S C 2.076 176.598 174.600 -0.131 0.000 1.029 51 S CA 0.742 58.908 58.200 -0.057 0.000 0.988 51 S CB -0.302 62.874 63.200 -0.041 0.000 0.838 51 S HN 0.318 nan 8.310 nan 0.000 0.462 52 L N 1.213 122.276 121.223 -0.266 0.000 2.046 52 L HA 0.001 4.344 4.340 0.004 0.000 0.208 52 L C 3.162 179.968 176.870 -0.108 0.000 1.077 52 L CA 1.179 55.879 54.840 -0.234 0.000 0.747 52 L CB -0.840 41.009 42.059 -0.351 0.000 0.896 52 L HN 0.467 nan 8.230 nan 0.000 0.432 53 A N 0.231 123.007 122.820 -0.074 0.000 1.877 53 A HA -0.155 4.167 4.320 0.004 0.000 0.216 53 A C 2.569 180.131 177.584 -0.035 0.000 1.186 53 A CA 1.729 53.750 52.037 -0.027 0.000 0.620 53 A CB -0.799 18.213 19.000 0.019 0.000 0.822 53 A HN 0.375 nan 8.150 nan 0.000 0.443 54 A N -0.156 122.643 122.820 -0.035 0.000 1.908 54 A HA 0.113 4.435 4.320 0.004 0.000 0.218 54 A C 2.496 180.058 177.584 -0.036 0.000 1.181 54 A CA 2.266 54.281 52.037 -0.038 0.000 0.627 54 A CB -1.003 17.979 19.000 -0.029 0.000 0.818 54 A HN 1.075 nan 8.150 nan 0.000 0.445 55 A N -0.285 122.513 122.820 -0.037 0.000 1.898 55 A HA 0.202 4.524 4.320 0.004 0.000 0.216 55 A C 2.462 180.035 177.584 -0.019 0.000 1.181 55 A CA 1.950 53.969 52.037 -0.029 0.000 0.620 55 A CB -0.937 18.041 19.000 -0.036 0.000 0.819 55 A HN 1.089 nan 8.150 nan 0.000 0.442 56 A N -0.741 122.068 122.820 -0.018 0.000 2.067 56 A HA 0.331 4.654 4.320 0.004 0.000 0.219 56 A C 2.097 179.670 177.584 -0.018 0.000 1.158 56 A CA 1.608 53.644 52.037 -0.002 0.000 0.661 56 A CB -0.506 18.500 19.000 0.009 0.000 0.801 56 A HN 1.047 nan 8.150 nan 0.000 0.452 57 A N -0.018 122.778 122.820 -0.041 0.000 2.348 57 A HA 0.279 4.601 4.320 0.004 0.000 0.224 57 A C 1.909 179.462 177.584 -0.052 0.000 1.227 57 A CA 0.921 52.920 52.037 -0.063 0.000 0.885 57 A CB -0.617 18.328 19.000 -0.092 0.000 0.933 57 A HN 0.826 nan 8.150 nan 0.000 0.506 58 S N 0.239 115.919 115.700 -0.035 0.000 2.584 58 S HA -0.091 4.381 4.470 0.004 0.000 0.240 58 S C 1.297 175.881 174.600 -0.027 0.000 0.975 58 S CA 0.839 59.022 58.200 -0.029 0.000 0.949 58 S CB -0.264 62.924 63.200 -0.020 0.000 0.761 58 S HN 0.594 nan 8.310 nan 0.000 0.536 59 R N 0.427 120.909 120.500 -0.029 0.000 2.531 59 R HA 0.354 4.697 4.340 0.004 0.000 0.316 59 R C 1.416 177.692 176.300 -0.040 0.000 0.955 59 R CA 0.275 56.358 56.100 -0.028 0.000 1.120 59 R CB -0.361 29.928 30.300 -0.018 0.000 1.361 59 R HN 0.445 nan 8.270 nan 0.000 0.534 60 G N 1.194 109.962 108.800 -0.054 0.000 2.578 60 G HA2 -0.210 3.752 3.960 0.004 0.000 0.275 60 G HA3 -0.210 3.752 3.960 0.004 0.000 0.275 60 G C 0.573 175.436 174.900 -0.062 0.000 1.271 60 G CA 0.393 45.448 45.100 -0.074 0.000 0.941 60 G HN 0.663 nan 8.290 nan 0.000 0.564 61 G N -0.640 108.121 108.800 -0.064 0.000 2.527 61 G HA2 -0.042 3.920 3.960 0.004 0.000 0.268 61 G HA3 -0.042 3.920 3.960 0.004 0.000 0.268 61 G C 0.360 175.236 174.900 -0.040 0.000 1.175 61 G CA 1.377 46.442 45.100 -0.059 0.000 0.962 61 G HN 1.646 nan 8.290 nan 0.000 0.560 62 R N -0.445 120.017 120.500 -0.064 0.000 2.265 62 R HA 0.583 4.926 4.340 0.004 0.000 0.319 62 R C -0.592 175.778 176.300 0.117 0.000 1.006 62 R CA -0.435 55.648 56.100 -0.028 0.000 0.880 62 R CB 1.190 31.301 30.300 -0.314 0.000 1.077 62 R HN 0.495 nan 8.270 nan 0.000 0.454 63 V N 6.331 126.369 119.914 0.207 0.000 2.448 63 V HA 0.327 4.449 4.120 0.004 0.000 0.295 63 V C -0.766 175.500 176.094 0.287 0.000 1.025 63 V CA -0.893 61.526 62.300 0.200 0.000 0.859 63 V CB 1.610 33.459 31.823 0.043 0.000 0.988 63 V HN 0.613 nan 8.190 nan 0.000 0.431 64 L N 4.817 126.063 121.223 0.038 0.000 2.272 64 L HA 0.615 4.957 4.340 0.004 0.000 0.289 64 L C -0.154 176.711 176.870 -0.008 0.000 1.032 64 L CA 0.313 55.053 54.840 -0.167 0.000 0.810 64 L CB 1.270 42.737 42.059 -0.986 0.000 1.205 64 L HN 0.815 nan 8.230 nan 0.000 0.422 65 E N 4.044 124.310 120.200 0.111 0.000 2.176 65 E HA 0.477 4.829 4.350 0.004 0.000 0.267 65 E C -1.679 174.920 176.600 -0.002 0.000 0.893 65 E CA -0.828 55.627 56.400 0.092 0.000 0.761 65 E CB 1.770 31.616 29.700 0.243 0.000 1.133 65 E HN 0.483 nan 8.360 nan 0.000 0.409 66 V N 4.305 124.157 119.914 -0.104 0.000 2.333 66 V HA 0.618 4.741 4.120 0.004 0.000 0.274 66 V C 0.338 176.411 176.094 -0.035 0.000 1.028 66 V CA 0.392 62.587 62.300 -0.175 0.000 0.851 66 V CB 0.633 32.072 31.823 -0.640 0.000 1.000 66 V HN 0.936 nan 8.190 nan 0.000 0.456 67 G N 4.081 112.885 108.800 0.007 0.000 3.409 67 G HA2 -0.220 3.742 3.960 0.004 0.000 0.686 67 G HA3 -0.220 3.742 3.960 0.004 0.000 0.686 67 G C -0.303 174.602 174.900 0.008 0.000 1.017 67 G CA 0.078 45.176 45.100 -0.004 0.000 0.854 67 G HN 0.717 nan 8.290 nan 0.000 0.508 68 F N 3.009 122.862 119.950 -0.162 0.000 2.179 68 F HA 0.332 4.861 4.527 0.004 0.000 0.292 68 F C 2.302 177.950 175.800 -0.254 0.000 1.089 68 F CA 2.292 60.151 58.000 -0.236 0.000 1.295 68 F CB -0.023 38.825 39.000 -0.254 0.000 1.041 68 F HN 1.704 nan 8.300 nan 0.000 0.487 69 G N 1.126 109.757 108.800 -0.282 0.000 2.622 69 G HA2 -0.369 3.593 3.960 0.004 0.000 0.307 69 G HA3 -0.369 3.593 3.960 0.004 0.000 0.307 69 G C 0.531 175.127 174.900 -0.506 0.000 1.226 69 G CA 0.485 45.366 45.100 -0.366 0.000 0.997 69 G HN 0.223 nan 8.290 nan 0.000 0.551 70 M N 1.733 121.044 119.600 -0.481 0.000 2.453 70 M HA 0.486 4.969 4.480 0.004 0.000 0.239 70 M C 1.935 177.857 176.300 -0.630 0.000 1.151 70 M CA 0.813 55.841 55.300 -0.454 0.000 0.989 70 M CB -0.814 31.634 32.600 -0.253 0.000 1.548 70 M HN 2.148 nan 8.290 nan 0.000 0.479 71 A N 0.128 122.343 122.820 -1.009 0.000 2.861 71 A HA -0.206 4.117 4.320 0.004 0.000 0.261 71 A C 1.330 178.674 177.584 -0.401 0.000 1.351 71 A CA 0.871 52.302 52.037 -1.010 0.000 0.904 71 A CB -2.125 16.137 19.000 -1.230 0.000 1.076 71 A HN 0.415 nan 8.150 nan 0.000 0.729 72 I N -1.109 119.290 120.570 -0.285 0.000 2.142 72 I HA -0.258 3.914 4.170 0.004 0.000 0.240 72 I C 2.860 178.977 176.117 0.001 0.000 1.078 72 I CA 2.151 63.380 61.300 -0.118 0.000 1.343 72 I CB -1.717 36.180 38.000 -0.172 0.000 1.046 72 I HN 0.628 nan 8.210 nan 0.000 0.405 73 A N 0.787 123.572 122.820 -0.059 0.000 1.898 73 A HA 0.056 4.378 4.320 0.004 0.000 0.214 73 A C 2.545 180.181 177.584 0.088 0.000 1.183 73 A CA 1.469 53.520 52.037 0.023 0.000 0.622 73 A CB -0.778 18.194 19.000 -0.047 0.000 0.824 73 A HN 0.392 nan 8.150 nan 0.000 0.444 74 A N -0.506 122.341 122.820 0.045 0.000 2.024 74 A HA -0.071 4.252 4.320 0.004 0.000 0.220 74 A C 2.343 180.216 177.584 0.481 0.000 1.164 74 A CA 2.066 54.266 52.037 0.272 0.000 0.643 74 A CB -0.634 18.338 19.000 -0.047 0.000 0.806 74 A HN 0.428 nan 8.150 nan 0.000 0.451 75 S N -1.131 114.765 115.700 0.327 0.000 2.414 75 S HA -0.048 4.424 4.470 0.004 0.000 0.227 75 S C 2.056 176.794 174.600 0.231 0.000 1.022 75 S CA 1.203 59.656 58.200 0.421 0.000 0.958 75 S CB -0.165 63.228 63.200 0.323 0.000 0.797 75 S HN 0.662 nan 8.310 nan 0.000 0.493 76 R N 1.783 122.360 120.500 0.128 0.000 2.090 76 R HA 0.087 4.429 4.340 0.004 0.000 0.228 76 R C 1.866 178.172 176.300 0.010 0.000 1.110 76 R CA 1.222 57.303 56.100 -0.032 0.000 0.973 76 R CB -1.090 29.146 30.300 -0.107 0.000 0.869 76 R HN 0.209 nan 8.270 nan 0.000 0.440 77 V N 1.072 121.020 119.914 0.057 0.000 2.287 77 V HA -0.251 3.871 4.120 0.004 0.000 0.248 77 V C 2.252 178.328 176.094 -0.030 0.000 1.053 77 V CA 1.948 64.225 62.300 -0.038 0.000 1.027 77 V CB -0.533 31.209 31.823 -0.134 0.000 0.646 77 V HN 0.397 nan 8.190 nan 0.000 0.447 78 Q N 0.351 120.237 119.800 0.142 0.000 2.297 78 Q HA -0.190 4.153 4.340 0.004 0.000 0.208 78 Q C 1.824 177.945 176.000 0.201 0.000 0.981 78 Q CA 1.265 57.205 55.803 0.229 0.000 0.876 78 Q CB -0.258 28.676 28.738 0.326 0.000 0.921 78 Q HN 0.921 nan 8.270 nan 0.000 0.446 79 Q N -0.898 118.965 119.800 0.104 0.000 2.579 79 Q HA 0.576 4.919 4.340 0.004 0.000 0.344 79 Q C -0.493 175.521 176.000 0.024 0.000 0.997 79 Q CA -0.352 55.498 55.803 0.078 0.000 0.991 79 Q CB 0.511 29.268 28.738 0.031 0.000 1.279 79 Q HN -0.005 nan 8.270 nan 0.000 0.420 80 A N 1.219 124.028 122.820 -0.018 0.000 2.469 80 A HA 0.645 4.968 4.320 0.004 0.000 0.299 80 A C -2.642 174.839 177.584 -0.172 0.000 1.098 80 A CA -1.974 50.015 52.037 -0.080 0.000 0.737 80 A CB 1.255 20.193 19.000 -0.103 0.000 1.312 80 A HN 0.152 nan 8.150 nan 0.000 0.414 81 P HA 0.150 nan 4.420 nan 0.000 0.246 81 P C -0.330 176.832 177.300 -0.230 0.000 1.675 81 P CA 0.254 63.275 63.100 -0.131 0.000 0.908 81 P CB -0.652 31.016 31.700 -0.053 0.000 1.890 82 I N 0.297 120.583 120.570 -0.472 0.000 2.886 82 I HA 0.122 4.295 4.170 0.004 0.000 0.299 82 I C 1.648 177.572 176.117 -0.322 0.000 1.044 82 I CA 0.040 61.106 61.300 -0.389 0.000 1.310 82 I CB 0.825 38.592 38.000 -0.389 0.000 1.441 82 I HN -0.084 nan 8.210 nan 0.000 0.578 83 K N 1.898 122.236 120.400 -0.104 0.000 2.218 83 K HA 0.241 4.564 4.320 0.004 0.000 0.214 83 K C -0.264 176.409 176.600 0.120 0.000 1.033 83 K CA 0.452 56.751 56.287 0.020 0.000 0.949 83 K CB 0.304 32.811 32.500 0.011 0.000 0.993 83 K HN 0.596 nan 8.250 nan 0.000 0.464 84 E N -0.346 119.952 120.200 0.163 0.000 2.256 84 E HA 0.187 4.539 4.350 0.004 0.000 0.267 84 E C -1.414 175.452 176.600 0.443 0.000 0.892 84 E CA -0.450 56.148 56.400 0.330 0.000 0.775 84 E CB 2.351 32.329 29.700 0.463 0.000 1.207 84 E HN 0.235 nan 8.360 nan 0.000 0.420 85 H N 2.274 121.582 119.070 0.398 0.000 2.786 85 H HA 0.199 4.758 4.556 0.004 0.000 0.284 85 H C -1.333 174.292 175.328 0.494 0.000 1.104 85 H CA -0.957 55.331 56.048 0.400 0.000 1.339 85 H CB 0.528 30.482 29.762 0.320 0.000 1.427 85 H HN 0.386 nan 8.280 nan 0.000 0.497 86 W N 6.521 128.045 121.300 0.373 0.000 2.332 86 W HA 0.263 4.925 4.660 0.004 0.000 0.306 86 W C -0.371 176.221 176.519 0.123 0.000 1.149 86 W CA -0.870 56.622 57.345 0.246 0.000 1.271 86 W CB 0.198 29.889 29.460 0.384 0.000 1.243 86 W HN 0.454 nan 8.180 nan 0.000 0.459 87 I N 4.297 124.975 120.570 0.180 0.000 2.466 87 I HA 0.559 4.731 4.170 0.004 0.000 0.289 87 I C -1.013 175.159 176.117 0.093 0.000 1.026 87 I CA -1.110 60.236 61.300 0.078 0.000 1.078 87 I CB 0.842 38.799 38.000 -0.072 0.000 1.249 87 I HN 0.270 nan 8.210 nan 0.000 0.429 88 I N 5.968 126.597 120.570 0.099 0.000 2.440 88 I HA 0.577 4.749 4.170 0.004 0.000 0.294 88 I C -0.297 175.890 176.117 0.116 0.000 0.995 88 I CA -0.274 61.094 61.300 0.114 0.000 1.306 88 I CB 1.392 39.446 38.000 0.089 0.000 1.407 88 I HN 0.650 nan 8.210 nan 0.000 0.501 89 E N 4.025 124.319 120.200 0.157 0.000 2.335 89 E HA 0.283 4.636 4.350 0.004 0.000 0.280 89 E C -0.292 176.355 176.600 0.077 0.000 0.918 89 E CA -0.773 55.726 56.400 0.165 0.000 0.765 89 E CB 1.414 31.286 29.700 0.287 0.000 1.218 89 E HN 0.694 nan 8.360 nan 0.000 0.425 90 C N 3.236 122.552 119.300 0.027 0.000 2.700 90 C HA 0.421 4.883 4.460 0.004 0.000 0.297 90 C C 0.866 175.837 174.990 -0.032 0.000 1.293 90 C CA -0.384 58.609 59.018 -0.043 0.000 1.756 90 C CB -0.687 27.026 27.740 -0.045 0.000 2.210 90 C HN 0.690 nan 8.230 nan 0.000 0.553 91 N N 2.139 120.852 118.700 0.020 0.000 2.475 91 N HA 0.019 4.761 4.740 0.004 0.000 0.267 91 N C -0.252 175.303 175.510 0.075 0.000 1.169 91 N CA 0.362 53.429 53.050 0.029 0.000 0.947 91 N CB 0.800 39.303 38.487 0.027 0.000 1.061 91 N HN 0.398 nan 8.380 nan 0.000 0.466 92 D N 2.947 123.373 120.400 0.043 0.000 2.144 92 D HA -0.089 4.554 4.640 0.004 0.000 0.199 92 D C 1.798 178.161 176.300 0.105 0.000 0.984 92 D CA 1.314 55.356 54.000 0.071 0.000 0.834 92 D CB -0.136 40.680 40.800 0.027 0.000 0.955 92 D HN 0.747 nan 8.370 nan 0.000 0.465 93 G N 0.408 109.250 108.800 0.070 0.000 2.402 93 G HA2 -0.174 3.788 3.960 0.004 0.000 0.216 93 G HA3 -0.174 3.788 3.960 0.004 0.000 0.216 93 G C 1.703 176.647 174.900 0.074 0.000 1.162 93 G CA 0.528 45.664 45.100 0.061 0.000 0.777 93 G HN 0.236 nan 8.290 nan 0.000 0.539 94 V N 0.098 120.065 119.914 0.088 0.000 2.548 94 V HA -0.003 4.119 4.120 0.004 0.000 0.249 94 V C 2.254 178.412 176.094 0.106 0.000 1.055 94 V CA 1.183 63.548 62.300 0.110 0.000 1.065 94 V CB -0.548 31.339 31.823 0.106 0.000 0.681 94 V HN 0.360 nan 8.190 nan 0.000 0.462 95 F N 0.745 120.684 119.950 -0.018 0.000 2.293 95 F HA -0.175 4.354 4.527 0.004 0.000 0.300 95 F C 2.471 178.226 175.800 -0.076 0.000 1.086 95 F CA 1.931 59.889 58.000 -0.069 0.000 1.375 95 F CB 0.053 39.018 39.000 -0.059 0.000 1.045 95 F HN 0.153 nan 8.300 nan 0.000 0.516 96 Q N -0.036 119.764 119.800 0.000 0.000 2.137 96 Q HA -0.123 4.220 4.340 0.004 0.000 0.198 96 Q C 2.370 178.308 176.000 -0.102 0.000 0.960 96 Q CA 0.825 56.598 55.803 -0.050 0.000 0.847 96 Q CB -0.118 28.641 28.738 0.034 0.000 0.915 96 Q HN 0.321 nan 8.270 nan 0.000 0.448 97 R N 0.161 120.633 120.500 -0.046 0.000 2.081 97 R HA -0.155 4.188 4.340 0.004 0.000 0.235 97 R C 2.423 178.674 176.300 -0.081 0.000 1.131 97 R CA 1.318 57.429 56.100 0.019 0.000 0.960 97 R CB -0.416 29.956 30.300 0.119 0.000 0.856 97 R HN 0.302 nan 8.270 nan 0.000 0.436 98 L N 1.452 122.440 121.223 -0.393 0.000 1.994 98 L HA -0.210 4.132 4.340 0.004 0.000 0.208 98 L C 2.108 178.655 176.870 -0.538 0.000 1.071 98 L CA 1.810 56.087 54.840 -0.938 0.000 0.745 98 L CB -0.690 40.652 42.059 -1.194 0.000 0.892 98 L HN 0.134 nan 8.230 nan 0.000 0.431 99 Q N -0.392 119.062 119.800 -0.576 0.000 2.133 99 Q HA -0.245 4.097 4.340 0.004 0.000 0.208 99 Q C 2.076 177.966 176.000 -0.183 0.000 0.991 99 Q CA 2.150 57.714 55.803 -0.398 0.000 0.867 99 Q CB -0.258 28.274 28.738 -0.343 0.000 0.911 99 Q HN 0.687 nan 8.270 nan 0.000 0.417 100 N N -0.738 117.900 118.700 -0.104 0.000 2.171 100 N HA -0.152 4.591 4.740 0.004 0.000 0.184 100 N C 1.414 176.942 175.510 0.031 0.000 1.021 100 N CA 0.941 53.976 53.050 -0.026 0.000 0.854 100 N CB -0.267 38.226 38.487 0.010 0.000 0.994 100 N HN 0.338 nan 8.380 nan 0.000 0.426 101 W N 2.581 123.807 121.300 -0.123 0.000 2.335 101 W HA -0.136 4.526 4.660 0.004 0.000 0.311 101 W C 2.438 178.904 176.519 -0.087 0.000 1.213 101 W CA 2.203 59.515 57.345 -0.055 0.000 1.274 101 W CB -0.387 29.089 29.460 0.026 0.000 1.148 101 W HN 0.036 nan 8.180 nan 0.000 0.498 102 A N -0.081 122.744 122.820 0.007 0.000 1.986 102 A HA -0.208 4.115 4.320 0.004 0.000 0.220 102 A C 1.783 179.226 177.584 -0.235 0.000 1.171 102 A CA 1.726 53.656 52.037 -0.177 0.000 0.640 102 A CB -0.968 17.965 19.000 -0.111 0.000 0.811 102 A HN 0.312 nan 8.150 nan 0.000 0.451 103 L N -0.408 120.712 121.223 -0.171 0.000 2.622 103 L HA -0.039 4.304 4.340 0.004 0.000 0.233 103 L C 1.962 178.732 176.870 -0.168 0.000 1.156 103 L CA 2.017 56.771 54.840 -0.144 0.000 0.866 103 L CB -0.615 41.386 42.059 -0.097 0.000 0.980 103 L HN 0.740 nan 8.230 nan 0.000 0.448 104 K N -2.973 117.278 120.400 -0.248 0.000 2.483 104 K HA 0.183 4.505 4.320 0.004 0.000 0.206 104 K C 0.154 176.562 176.600 -0.320 0.000 1.086 104 K CA -0.428 55.717 56.287 -0.237 0.000 1.052 104 K CB 0.587 32.976 32.500 -0.185 0.000 0.904 104 K HN -0.025 nan 8.250 nan 0.000 0.557 105 Q N 2.236 121.773 119.800 -0.438 0.000 2.340 105 Q HA 0.152 4.495 4.340 0.004 0.000 0.249 105 Q C -1.637 174.199 176.000 -0.275 0.000 0.957 105 Q CA -2.149 53.386 55.803 -0.447 0.000 0.882 105 Q CB 0.888 29.260 28.738 -0.609 0.000 1.235 105 Q HN 0.063 nan 8.270 nan 0.000 0.439 106 P HA -0.036 nan 4.420 nan 0.000 0.237 106 P C -0.724 176.218 177.300 -0.596 0.000 1.178 106 P CA 0.787 63.647 63.100 -0.400 0.000 0.766 106 P CB 0.422 31.861 31.700 -0.435 0.000 0.876 107 H N -0.680 118.368 119.070 -0.037 0.000 2.840 107 H HA 0.307 4.866 4.556 0.004 0.000 0.340 107 H C -0.205 175.148 175.328 0.042 0.000 1.004 107 H CA -1.034 55.024 56.048 0.016 0.000 1.288 107 H CB 1.332 31.122 29.762 0.045 0.000 1.607 107 H HN -0.241 nan 8.280 nan 0.000 0.522 108 K N 2.618 123.100 120.400 0.138 0.000 2.359 108 K HA -0.074 4.249 4.320 0.004 0.000 0.256 108 K C -0.973 175.717 176.600 0.150 0.000 1.194 108 K CA 0.195 56.543 56.287 0.102 0.000 1.234 108 K CB -0.280 32.287 32.500 0.111 0.000 0.776 108 K HN 0.325 nan 8.250 nan 0.000 0.504 109 V N 5.516 125.469 119.914 0.066 0.000 2.481 109 V HA 0.249 4.372 4.120 0.004 0.000 0.286 109 V C -0.216 175.856 176.094 -0.038 0.000 1.042 109 V CA -0.786 61.559 62.300 0.076 0.000 0.928 109 V CB 1.748 33.581 31.823 0.016 0.000 0.986 109 V HN 0.533 nan 8.190 nan 0.000 0.462 110 V N 6.958 126.816 119.914 -0.093 0.000 2.276 110 V HA 0.303 4.425 4.120 0.004 0.000 0.268 110 V C -2.470 173.497 176.094 -0.211 0.000 1.032 110 V CA -1.734 60.380 62.300 -0.310 0.000 0.810 110 V CB 1.242 32.524 31.823 -0.901 0.000 1.060 110 V HN 0.760 nan 8.190 nan 0.000 0.446 111 P HA 0.300 nan 4.420 nan 0.000 0.271 111 P C -0.874 176.501 177.300 0.126 0.000 1.220 111 P CA -0.235 62.835 63.100 -0.050 0.000 0.768 111 P CB 0.781 32.331 31.700 -0.251 0.000 0.848 112 L N 3.605 124.963 121.223 0.225 0.000 2.353 112 L HA 0.372 4.715 4.340 0.004 0.000 0.270 112 L C 0.397 177.335 176.870 0.114 0.000 1.003 112 L CA -0.677 54.252 54.840 0.149 0.000 0.862 112 L CB 1.129 43.256 42.059 0.113 0.000 1.221 112 L HN 0.232 nan 8.230 nan 0.000 0.430 113 K N 2.504 122.770 120.400 -0.224 0.000 2.322 113 K HA 0.707 5.029 4.320 0.004 0.000 0.283 113 K C 0.280 176.671 176.600 -0.348 0.000 1.042 113 K CA 0.561 56.390 56.287 -0.764 0.000 0.958 113 K CB 0.678 32.254 32.500 -1.541 0.000 0.984 113 K HN 0.731 nan 8.250 nan 0.000 0.473 114 G N 2.114 110.762 108.800 -0.254 0.000 2.347 114 G HA2 0.011 3.973 3.960 0.004 0.000 0.341 114 G HA3 0.011 3.973 3.960 0.004 0.000 0.341 114 G C -1.486 173.363 174.900 -0.084 0.000 1.287 114 G CA -0.966 44.043 45.100 -0.151 0.000 0.984 114 G HN 0.553 nan 8.290 nan 0.000 0.526 115 L N 1.463 122.627 121.223 -0.099 0.000 2.371 115 L HA 0.262 4.605 4.340 0.004 0.000 0.272 115 L C 2.152 178.965 176.870 -0.094 0.000 1.124 115 L CA -0.692 54.068 54.840 -0.134 0.000 0.816 115 L CB 0.880 42.802 42.059 -0.229 0.000 1.129 115 L HN 0.898 nan 8.230 nan 0.000 0.448 116 W N 1.581 122.849 121.300 -0.054 0.000 2.387 116 W HA -0.158 4.505 4.660 0.004 0.000 0.272 116 W C 0.895 177.384 176.519 -0.049 0.000 1.224 116 W CA 0.540 57.837 57.345 -0.081 0.000 1.210 116 W CB -0.359 28.997 29.460 -0.173 0.000 1.125 116 W HN 0.642 nan 8.180 nan 0.000 0.572 117 E N 1.235 121.043 120.200 -0.652 0.000 2.153 117 E HA -0.222 4.130 4.350 0.004 0.000 0.194 117 E C 2.244 178.755 176.600 -0.148 0.000 0.988 117 E CA 2.505 58.523 56.400 -0.637 0.000 0.811 117 E CB -0.275 28.971 29.700 -0.757 0.000 0.746 117 E HN 0.597 nan 8.360 nan 0.000 0.466 118 E N -0.369 119.762 120.200 -0.116 0.000 2.244 118 E HA 0.012 4.364 4.350 0.004 0.000 0.196 118 E C 2.079 178.682 176.600 0.005 0.000 0.939 118 E CA 0.514 56.889 56.400 -0.041 0.000 0.884 118 E CB -0.051 29.610 29.700 -0.065 0.000 0.850 118 E HN 0.076 nan 8.360 nan 0.000 0.481 119 V N 2.403 122.325 119.914 0.014 0.000 2.323 119 V HA -0.183 3.939 4.120 0.004 0.000 0.244 119 V C 2.700 178.835 176.094 0.068 0.000 1.041 119 V CA 1.899 64.227 62.300 0.047 0.000 1.025 119 V CB -0.780 31.079 31.823 0.061 0.000 0.656 119 V HN 0.380 nan 8.190 nan 0.000 0.451 120 A N 0.856 123.697 122.820 0.035 0.000 1.917 120 A HA -0.172 4.150 4.320 0.004 0.000 0.219 120 A C 0.473 178.027 177.584 -0.050 0.000 1.182 120 A CA 2.312 54.277 52.037 -0.120 0.000 0.633 120 A CB -2.040 16.614 19.000 -0.577 0.000 0.819 120 A HN 0.555 nan 8.150 nan 0.000 0.448 121 P HA -0.111 nan 4.420 nan 0.000 0.226 121 P C 1.360 178.742 177.300 0.136 0.000 1.146 121 P CA 1.794 65.024 63.100 0.216 0.000 0.773 121 P CB -0.286 31.539 31.700 0.209 0.000 0.772 122 T N -4.777 109.840 114.554 0.106 0.000 3.081 122 T HA 0.112 4.464 4.350 0.004 0.000 0.250 122 T C 0.604 175.369 174.700 0.109 0.000 1.100 122 T CA -0.020 62.136 62.100 0.093 0.000 1.038 122 T CB -0.418 68.497 68.868 0.078 0.000 0.962 122 T HN -0.229 nan 8.240 nan 0.000 0.516 123 L N 3.522 124.829 121.223 0.140 0.000 2.371 123 L HA 0.527 4.869 4.340 0.004 0.000 0.272 123 L C -2.033 174.878 176.870 0.068 0.000 1.124 123 L CA -2.585 52.344 54.840 0.149 0.000 0.816 123 L CB 0.746 42.977 42.059 0.287 0.000 1.129 123 L HN 0.125 nan 8.230 nan 0.000 0.448 124 P HA 0.155 nan 4.420 nan 0.000 0.278 124 P C -0.805 176.505 177.300 0.017 0.000 1.238 124 P CA -0.667 62.400 63.100 -0.054 0.000 0.794 124 P CB 0.701 32.315 31.700 -0.143 0.000 0.955 125 D N 0.874 121.297 120.400 0.039 0.000 2.443 125 D HA 0.175 4.817 4.640 0.004 0.000 0.234 125 D C 1.330 177.651 176.300 0.036 0.000 1.172 125 D CA 1.476 55.505 54.000 0.049 0.000 0.878 125 D CB -0.276 40.543 40.800 0.032 0.000 1.204 125 D HN 0.644 nan 8.370 nan 0.000 0.453 126 G N 1.107 109.924 108.800 0.028 0.000 2.424 126 G HA2 -0.343 3.619 3.960 0.004 0.000 0.290 126 G HA3 -0.343 3.619 3.960 0.004 0.000 0.290 126 G C 0.642 175.504 174.900 -0.063 0.000 0.912 126 G CA 1.160 46.253 45.100 -0.013 0.000 1.142 126 G HN 0.729 nan 8.290 nan 0.000 0.501 127 H N -1.062 117.859 119.070 -0.248 0.000 2.592 127 H HA 0.467 5.025 4.556 0.004 0.000 0.265 127 H C 0.542 175.272 175.328 -0.996 0.000 0.955 127 H CA 0.250 55.901 56.048 -0.661 0.000 1.175 127 H CB 0.227 29.422 29.762 -0.945 0.000 1.433 127 H HN 0.397 nan 8.280 nan 0.000 0.537 128 F N -0.537 119.319 119.950 -0.157 0.000 2.546 128 F HA 0.257 4.786 4.527 0.004 0.000 0.320 128 F C 0.880 176.608 175.800 -0.119 0.000 1.076 128 F CA -0.994 56.898 58.000 -0.180 0.000 0.928 128 F CB 1.701 40.630 39.000 -0.118 0.000 1.189 128 F HN -0.050 nan 8.300 nan 0.000 0.465 129 D N 1.038 121.472 120.400 0.056 0.000 2.305 129 D HA 0.175 4.818 4.640 0.004 0.000 0.206 129 D C 0.644 176.976 176.300 0.054 0.000 0.974 129 D CA 0.675 54.686 54.000 0.018 0.000 0.871 129 D CB 0.717 41.503 40.800 -0.023 0.000 0.947 129 D HN 0.656 nan 8.370 nan 0.000 0.516 130 G N 0.307 109.167 108.800 0.100 0.000 2.742 130 G HA2 0.572 4.535 3.960 0.004 0.000 0.296 130 G HA3 0.572 4.535 3.960 0.004 0.000 0.296 130 G C -1.431 173.516 174.900 0.078 0.000 1.436 130 G CA -0.566 44.580 45.100 0.077 0.000 0.928 130 G HN -0.030 nan 8.290 nan 0.000 0.520 131 I N 0.966 121.580 120.570 0.074 0.000 2.545 131 I HA 0.470 4.643 4.170 0.004 0.000 0.292 131 I C -1.280 174.892 176.117 0.093 0.000 1.040 131 I CA -1.043 60.294 61.300 0.062 0.000 1.068 131 I CB 2.410 40.484 38.000 0.123 0.000 1.251 131 I HN 0.348 nan 8.210 nan 0.000 0.424 132 L N 7.433 128.696 121.223 0.066 0.000 2.372 132 L HA 0.429 4.771 4.340 0.004 0.000 0.274 132 L C -1.919 175.001 176.870 0.083 0.000 0.988 132 L CA -0.407 54.480 54.840 0.078 0.000 0.833 132 L CB 1.073 43.166 42.059 0.056 0.000 1.236 132 L HN 0.542 nan 8.230 nan 0.000 0.410 133 Y N 4.578 124.836 120.300 -0.070 0.000 2.526 133 Y HA 0.340 4.892 4.550 0.003 0.000 0.328 133 Y C -0.505 175.339 175.900 -0.093 0.000 0.995 133 Y CA -0.901 57.083 58.100 -0.193 0.000 1.304 133 Y CB 1.097 39.366 38.460 -0.319 0.000 1.096 133 Y HN 0.706 nan 8.280 nan 0.000 0.499 134 D N 5.106 125.484 120.400 -0.036 0.000 2.468 134 D HA 0.024 4.666 4.640 0.004 0.000 0.218 134 D C 0.054 176.216 176.300 -0.229 0.000 1.155 134 D CA 0.196 54.112 54.000 -0.140 0.000 0.924 134 D CB 0.643 41.430 40.800 -0.022 0.000 1.029 134 D HN 0.515 nan 8.370 nan 0.000 0.515 135 T N 2.887 117.023 114.554 -0.695 0.000 2.901 135 T HA 0.172 4.524 4.350 0.004 0.000 0.301 135 T C -0.450 174.108 174.700 -0.237 0.000 1.012 135 T CA -0.042 61.620 62.100 -0.730 0.000 1.135 135 T CB 0.157 68.361 68.868 -1.107 0.000 0.936 135 T HN 0.293 nan 8.240 nan 0.000 0.539 136 Y N 5.857 126.011 120.300 -0.243 0.000 2.555 136 Y HA 0.343 4.896 4.550 0.004 0.000 0.326 136 Y C -1.680 174.083 175.900 -0.228 0.000 0.984 136 Y CA -2.371 55.582 58.100 -0.244 0.000 1.298 136 Y CB 1.530 39.905 38.460 -0.142 0.000 1.094 136 Y HN 0.638 nan 8.280 nan 0.000 0.500 137 P HA 0.026 nan 4.420 nan 0.000 0.268 137 P C 0.169 177.259 177.300 -0.350 0.000 1.208 137 P CA 0.110 62.910 63.100 -0.500 0.000 0.777 137 P CB 1.535 32.768 31.700 -0.779 0.000 0.875 138 L N 0.612 121.601 121.223 -0.390 0.000 2.187 138 L HA 0.111 4.453 4.340 0.004 0.000 0.197 138 L C 1.560 178.480 176.870 0.084 0.000 1.090 138 L CA 0.713 55.479 54.840 -0.123 0.000 0.781 138 L CB -1.366 40.594 42.059 -0.166 0.000 0.956 138 L HN 0.430 nan 8.230 nan 0.000 0.463 139 S N -0.103 115.655 115.700 0.097 0.000 2.745 139 S HA 0.215 4.687 4.470 0.004 0.000 0.292 139 S C 0.624 175.408 174.600 0.307 0.000 1.133 139 S CA -0.352 57.939 58.200 0.150 0.000 0.998 139 S CB 1.498 64.746 63.200 0.079 0.000 1.087 139 S HN 0.425 nan 8.310 nan 0.000 0.551 140 E N -0.425 119.819 120.200 0.072 0.000 2.447 140 E HA 0.034 4.386 4.350 0.004 0.000 0.195 140 E C 0.596 177.215 176.600 0.031 0.000 1.028 140 E CA 0.392 56.730 56.400 -0.104 0.000 0.876 140 E CB -0.346 29.090 29.700 -0.440 0.000 0.885 140 E HN 0.898 nan 8.360 nan 0.000 0.500 141 E N 0.624 120.868 120.200 0.074 0.000 2.349 141 E HA 0.155 4.507 4.350 0.004 0.000 0.201 141 E C 0.526 177.212 176.600 0.143 0.000 1.087 141 E CA -0.017 56.438 56.400 0.091 0.000 1.128 141 E CB 0.826 30.563 29.700 0.062 0.000 1.188 141 E HN -0.011 nan 8.360 nan 0.000 0.445 142 T N -1.451 113.218 114.554 0.192 0.000 3.419 142 T HA -0.025 4.328 4.350 0.004 0.000 0.291 142 T C 0.370 175.200 174.700 0.216 0.000 0.865 142 T CA -0.423 61.804 62.100 0.211 0.000 0.861 142 T CB -0.407 68.576 68.868 0.192 0.000 1.229 142 T HN 0.478 nan 8.240 nan 0.000 0.727 143 W N 1.979 123.216 121.300 -0.105 0.000 2.269 143 W HA -0.287 4.375 4.660 0.003 0.000 0.336 143 W C 1.449 177.832 176.519 -0.226 0.000 1.333 143 W CA 1.772 58.961 57.345 -0.261 0.000 1.299 143 W CB -0.219 28.931 29.460 -0.518 0.000 1.126 143 W HN 0.450 nan 8.180 nan 0.000 0.474 144 H N -1.547 117.683 119.070 0.267 0.000 2.539 144 H HA 0.060 4.618 4.556 0.003 0.000 0.267 144 H C 1.707 177.144 175.328 0.181 0.000 0.982 144 H CA 1.642 57.805 56.048 0.192 0.000 1.146 144 H CB -0.135 29.787 29.762 0.268 0.000 1.382 144 H HN 0.220 nan 8.280 nan 0.000 0.577 145 T N -4.308 110.401 114.554 0.259 0.000 2.986 145 T HA -0.035 4.318 4.350 0.004 0.000 0.264 145 T C 1.576 176.369 174.700 0.154 0.000 0.964 145 T CA -0.114 62.166 62.100 0.300 0.000 0.895 145 T CB -0.060 69.027 68.868 0.364 0.000 1.163 145 T HN 0.152 nan 8.240 nan 0.000 0.517 146 H N 3.265 122.343 119.070 0.014 0.000 2.267 146 H HA -0.221 4.337 4.556 0.003 0.000 0.291 146 H C 2.470 177.805 175.328 0.012 0.000 1.094 146 H CA 2.949 59.019 56.048 0.036 0.000 1.227 146 H CB -0.208 29.546 29.762 -0.015 0.000 1.351 146 H HN 0.513 nan 8.280 nan 0.000 0.483 147 Q N -0.096 119.518 119.800 -0.310 0.000 2.268 147 Q HA -0.234 4.109 4.340 0.004 0.000 0.210 147 Q C 1.886 177.700 176.000 -0.309 0.000 0.988 147 Q CA 1.990 57.548 55.803 -0.408 0.000 0.883 147 Q CB -1.155 27.159 28.738 -0.707 0.000 0.911 147 Q HN 0.659 nan 8.270 nan 0.000 0.430 148 F N 1.263 121.194 119.950 -0.032 0.000 2.771 148 F HA 0.041 4.570 4.527 0.003 0.000 0.299 148 F C 1.569 177.377 175.800 0.012 0.000 1.177 148 F CA 0.031 58.018 58.000 -0.020 0.000 1.450 148 F CB -0.026 38.974 39.000 0.000 0.000 1.114 148 F HN 0.115 nan 8.300 nan 0.000 0.587 149 N N 0.016 118.807 118.700 0.151 0.000 2.333 149 N HA -0.115 4.628 4.740 0.004 0.000 0.178 149 N C 1.582 177.193 175.510 0.168 0.000 1.018 149 N CA 0.800 53.980 53.050 0.217 0.000 0.882 149 N CB -0.450 38.224 38.487 0.313 0.000 0.984 149 N HN 0.309 nan 8.380 nan 0.000 0.434 150 F N 1.279 121.037 119.950 -0.319 0.000 2.219 150 F HA 0.221 4.750 4.527 0.003 0.000 0.294 150 F C 1.894 177.528 175.800 -0.277 0.000 1.086 150 F CA 0.531 58.068 58.000 -0.773 0.000 1.330 150 F CB -0.098 37.908 39.000 -1.657 0.000 1.047 150 F HN -0.152 nan 8.300 nan 0.000 0.495 151 I N 0.872 121.414 120.570 -0.046 0.000 2.113 151 I HA -0.313 3.859 4.170 0.004 0.000 0.238 151 I C 2.380 178.493 176.117 -0.007 0.000 1.070 151 I CA 1.584 62.889 61.300 0.009 0.000 1.332 151 I CB -0.600 37.517 38.000 0.194 0.000 1.044 151 I HN 0.051 nan 8.210 nan 0.000 0.402 152 K N 0.154 120.579 120.400 0.041 0.000 2.103 152 K HA -0.157 4.165 4.320 0.004 0.000 0.207 152 K C 2.061 178.586 176.600 -0.125 0.000 1.048 152 K CA 2.017 58.291 56.287 -0.021 0.000 0.930 152 K CB -0.296 32.205 32.500 0.001 0.000 0.716 152 K HN 0.409 nan 8.250 nan 0.000 0.444 153 T N -0.725 113.707 114.554 -0.203 0.000 2.937 153 T HA -0.019 4.334 4.350 0.004 0.000 0.260 153 T C 1.209 175.537 174.700 -0.619 0.000 1.051 153 T CA 1.121 62.981 62.100 -0.399 0.000 1.141 153 T CB -0.049 68.546 68.868 -0.454 0.000 0.879 153 T HN 0.375 nan 8.240 nan 0.000 0.459 154 H N -0.125 118.716 119.070 -0.381 0.000 2.735 154 H HA 0.574 5.132 4.556 0.004 0.000 0.250 154 H C 2.379 177.426 175.328 -0.469 0.000 0.948 154 H CA 0.312 56.083 56.048 -0.463 0.000 1.137 154 H CB -0.161 29.190 29.762 -0.686 0.000 1.440 154 H HN 0.262 nan 8.280 nan 0.000 0.444 155 A N 1.238 123.744 122.820 -0.524 0.000 1.859 155 A HA -0.257 4.066 4.320 0.004 0.000 0.217 155 A C 2.018 179.662 177.584 0.099 0.000 1.198 155 A CA 1.984 53.921 52.037 -0.166 0.000 0.629 155 A CB -1.099 17.927 19.000 0.043 0.000 0.830 155 A HN 0.398 nan 8.150 nan 0.000 0.446 156 F N 1.330 121.260 119.950 -0.033 0.000 2.091 156 F HA -0.273 4.256 4.527 0.005 0.000 0.299 156 F C 2.641 178.373 175.800 -0.112 0.000 1.103 156 F CA 2.461 60.350 58.000 -0.184 0.000 1.228 156 F CB -0.162 38.580 39.000 -0.431 0.000 0.984 156 F HN 0.364 nan 8.300 nan 0.000 0.477 157 R N 0.009 120.581 120.500 0.120 0.000 2.148 157 R HA -0.039 4.303 4.340 0.004 0.000 0.223 157 R C 1.827 178.154 176.300 0.044 0.000 1.088 157 R CA 1.605 57.749 56.100 0.073 0.000 0.985 157 R CB -0.947 29.399 30.300 0.076 0.000 0.880 157 R HN 0.354 nan 8.270 nan 0.000 0.451 158 L N 1.118 122.386 121.223 0.074 0.000 2.478 158 L HA 0.152 4.495 4.340 0.004 0.000 0.223 158 L C 0.652 177.641 176.870 0.198 0.000 1.140 158 L CA 0.127 55.078 54.840 0.184 0.000 0.842 158 L CB -0.102 42.088 42.059 0.219 0.000 0.953 158 L HN 0.128 nan 8.230 nan 0.000 0.452 159 L N 0.357 121.619 121.223 0.065 0.000 2.350 159 L HA 0.220 4.562 4.340 0.004 0.000 0.275 159 L C 0.340 177.188 176.870 -0.037 0.000 1.099 159 L CA -0.239 54.625 54.840 0.039 0.000 0.808 159 L CB 1.098 43.167 42.059 0.017 0.000 1.149 159 L HN 0.006 nan 8.230 nan 0.000 0.442 160 K N 3.206 123.587 120.400 -0.031 0.000 2.154 160 K HA 0.293 4.615 4.320 0.004 0.000 0.264 160 K C -2.318 174.237 176.600 -0.076 0.000 1.008 160 K CA -1.634 54.611 56.287 -0.069 0.000 0.937 160 K CB 0.492 32.944 32.500 -0.079 0.000 1.002 160 K HN 0.246 nan 8.250 nan 0.000 0.469 161 P HA -0.059 nan 4.420 nan 0.000 0.265 161 P C 0.485 177.746 177.300 -0.065 0.000 1.193 161 P CA 0.801 63.837 63.100 -0.105 0.000 0.765 161 P CB 0.515 32.133 31.700 -0.138 0.000 0.823 162 G N 1.805 110.585 108.800 -0.033 0.000 2.199 162 G HA2 -0.187 3.775 3.960 0.004 0.000 0.254 162 G HA3 -0.187 3.775 3.960 0.004 0.000 0.254 162 G C 0.664 175.567 174.900 0.006 0.000 0.982 162 G CA -0.118 44.979 45.100 -0.005 0.000 0.632 162 G HN 0.895 nan 8.290 nan 0.000 0.529 163 G N -0.326 108.475 108.800 0.003 0.000 2.614 163 G HA2 0.489 4.452 3.960 0.004 0.000 0.239 163 G HA3 0.489 4.452 3.960 0.004 0.000 0.239 163 G C -0.123 174.804 174.900 0.046 0.000 1.240 163 G CA 0.351 45.464 45.100 0.022 0.000 0.842 163 G HN 1.172 nan 8.290 nan 0.000 0.584 164 I N 0.783 121.380 120.570 0.045 0.000 2.474 164 I HA 0.599 4.772 4.170 0.004 0.000 0.294 164 I C -0.902 175.252 176.117 0.061 0.000 1.005 164 I CA -1.178 60.147 61.300 0.042 0.000 1.113 164 I CB 1.827 39.840 38.000 0.023 0.000 1.289 164 I HN 0.392 nan 8.210 nan 0.000 0.436 165 L N 7.455 128.711 121.223 0.055 0.000 2.325 165 L HA 0.661 5.003 4.340 0.004 0.000 0.281 165 L C -0.840 176.111 176.870 0.134 0.000 1.004 165 L CA 0.303 55.205 54.840 0.103 0.000 0.823 165 L CB 1.705 43.820 42.059 0.094 0.000 1.236 165 L HN 0.666 nan 8.230 nan 0.000 0.415 166 T N 4.289 118.940 114.554 0.161 0.000 2.876 166 T HA 0.763 5.115 4.350 0.004 0.000 0.289 166 T C -1.195 173.653 174.700 0.246 0.000 1.014 166 T CA -0.120 62.069 62.100 0.148 0.000 0.986 166 T CB 0.747 69.635 68.868 0.034 0.000 1.021 166 T HN 0.687 nan 8.240 nan 0.000 0.458 167 Y N 0.853 121.215 120.300 0.104 0.000 2.840 167 Y HA 0.779 5.331 4.550 0.004 0.000 0.324 167 Y C -1.093 174.829 175.900 0.036 0.000 1.378 167 Y CA -1.476 56.645 58.100 0.036 0.000 1.077 167 Y CB 0.546 39.037 38.460 0.051 0.000 1.361 167 Y HN 0.987 nan 8.280 nan 0.000 0.459 168 C N 1.014 120.224 119.300 -0.151 0.000 3.268 168 C HA 0.596 5.058 4.460 0.004 0.000 0.374 168 C C -2.111 172.393 174.990 -0.809 0.000 1.126 168 C CA -0.886 57.758 59.018 -0.624 0.000 1.162 168 C CB 1.306 28.904 27.740 -0.237 0.000 1.503 168 C HN 1.105 nan 8.230 nan 0.000 0.538 169 N N 2.047 119.843 118.700 -1.507 0.000 2.727 169 N HA 0.364 5.106 4.740 0.004 0.000 0.252 169 N C 0.390 175.271 175.510 -1.048 0.000 1.283 169 N CA -0.542 51.847 53.050 -1.101 0.000 0.782 169 N CB 0.783 38.717 38.487 -0.922 0.000 1.199 169 N HN 0.725 nan 8.380 nan 0.000 0.520 170 L N 1.350 122.220 121.223 -0.588 0.000 2.012 170 L HA -0.125 4.217 4.340 0.004 0.000 0.210 170 L C 2.637 179.606 176.870 0.166 0.000 1.073 170 L CA 2.173 56.958 54.840 -0.091 0.000 0.748 170 L CB -1.260 40.790 42.059 -0.016 0.000 0.891 170 L HN 0.681 nan 8.230 nan 0.000 0.431 171 T N -4.507 109.978 114.554 -0.115 0.000 2.788 171 T HA -0.200 4.153 4.350 0.004 0.000 0.268 171 T C 2.154 176.985 174.700 0.218 0.000 1.044 171 T CA 1.553 63.716 62.100 0.105 0.000 1.139 171 T CB -0.649 68.150 68.868 -0.115 0.000 0.867 171 T HN 0.306 nan 8.240 nan 0.000 0.454 172 S N -0.239 115.425 115.700 -0.060 0.000 2.355 172 S HA -0.085 4.387 4.470 0.004 0.000 0.222 172 S C 1.810 176.709 174.600 0.499 0.000 1.031 172 S CA 1.013 59.357 58.200 0.239 0.000 0.993 172 S CB -0.814 62.419 63.200 0.055 0.000 0.859 172 S HN 0.696 nan 8.310 nan 0.000 0.453 173 W N 1.803 123.220 121.300 0.195 0.000 2.425 173 W HA 0.287 4.949 4.660 0.003 0.000 0.277 173 W C 2.641 179.186 176.519 0.042 0.000 1.231 173 W CA 0.182 57.612 57.345 0.142 0.000 1.248 173 W CB -1.558 28.022 29.460 0.199 0.000 1.117 173 W HN 0.516 nan 8.180 nan 0.000 0.568 174 G N -0.282 108.718 108.800 0.334 0.000 2.421 174 G HA2 -0.203 3.759 3.960 0.004 0.000 0.217 174 G HA3 -0.203 3.759 3.960 0.004 0.000 0.217 174 G C 1.447 176.390 174.900 0.073 0.000 1.143 174 G CA 0.844 45.937 45.100 -0.013 0.000 0.784 174 G HN 0.286 nan 8.290 nan 0.000 0.541 175 E N -0.486 119.869 120.200 0.259 0.000 2.016 175 E HA -0.041 4.312 4.350 0.004 0.000 0.190 175 E C 2.449 179.150 176.600 0.167 0.000 0.985 175 E CA 0.414 56.973 56.400 0.265 0.000 0.802 175 E CB -0.108 29.888 29.700 0.494 0.000 0.762 175 E HN 0.178 nan 8.360 nan 0.000 0.448 176 L N 0.443 121.780 121.223 0.190 0.000 2.081 176 L HA -0.179 4.164 4.340 0.004 0.000 0.212 176 L C 2.084 179.014 176.870 0.100 0.000 1.080 176 L CA 1.554 56.478 54.840 0.141 0.000 0.754 176 L CB -0.485 41.666 42.059 0.153 0.000 0.893 176 L HN 0.338 nan 8.230 nan 0.000 0.433 177 M N -1.337 118.234 119.600 -0.049 0.000 2.618 177 M HA -0.054 4.429 4.480 0.004 0.000 0.240 177 M C 1.967 178.181 176.300 -0.144 0.000 1.123 177 M CA 0.732 55.877 55.300 -0.260 0.000 1.060 177 M CB -0.705 31.530 32.600 -0.609 0.000 1.535 177 M HN 0.259 nan 8.290 nan 0.000 0.507 178 K N -0.086 120.284 120.400 -0.049 0.000 2.128 178 K HA -0.023 4.299 4.320 0.004 0.000 0.202 178 K C 1.747 178.347 176.600 -0.001 0.000 1.050 178 K CA 1.402 57.684 56.287 -0.008 0.000 0.966 178 K CB 0.425 32.930 32.500 0.008 0.000 0.759 178 K HN 0.243 nan 8.250 nan 0.000 0.454 179 S N 0.115 115.809 115.700 -0.010 0.000 3.036 179 S HA 0.175 4.647 4.470 0.004 0.000 0.194 179 S C 1.643 176.188 174.600 -0.092 0.000 0.797 179 S CA -0.465 57.715 58.200 -0.034 0.000 0.822 179 S CB -0.362 62.823 63.200 -0.025 0.000 0.810 179 S HN 0.021 nan 8.310 nan 0.000 0.629 180 K N 1.003 121.314 120.400 -0.149 0.000 2.059 180 K HA -0.016 4.307 4.320 0.004 0.000 0.212 180 K C -0.071 176.172 176.600 -0.595 0.000 1.050 180 K CA 1.471 57.514 56.287 -0.406 0.000 0.927 180 K CB -0.326 31.853 32.500 -0.535 0.000 0.714 180 K HN 0.518 nan 8.250 nan 0.000 0.447 181 Y N -1.276 118.960 120.300 -0.107 0.000 2.562 181 Y HA 0.129 4.681 4.550 0.003 0.000 0.343 181 Y C 1.392 177.209 175.900 -0.139 0.000 1.025 181 Y CA -0.626 57.399 58.100 -0.126 0.000 1.082 181 Y CB 1.827 40.184 38.460 -0.173 0.000 1.264 181 Y HN -0.004 nan 8.280 nan 0.000 0.478 182 T N -4.160 110.446 114.554 0.087 0.000 2.975 182 T HA 0.122 4.475 4.350 0.004 0.000 0.261 182 T C -0.319 174.477 174.700 0.161 0.000 0.984 182 T CA 0.015 62.186 62.100 0.118 0.000 0.911 182 T CB 0.251 69.189 68.868 0.118 0.000 1.127 182 T HN 0.554 nan 8.240 nan 0.000 0.514 183 D N 0.770 121.217 120.400 0.078 0.000 2.425 183 D HA 0.286 4.928 4.640 0.004 0.000 0.240 183 D C 0.791 177.043 176.300 -0.078 0.000 1.080 183 D CA -0.587 53.454 54.000 0.069 0.000 0.836 183 D CB 1.859 42.697 40.800 0.063 0.000 1.125 183 D HN 0.134 nan 8.370 nan 0.000 0.525 184 I N 3.456 123.974 120.570 -0.087 0.000 2.335 184 I HA -0.256 3.916 4.170 0.004 0.000 0.251 184 I C 2.187 178.184 176.117 -0.201 0.000 1.129 184 I CA 1.817 62.985 61.300 -0.220 0.000 1.402 184 I CB 0.248 38.214 38.000 -0.057 0.000 1.069 184 I HN 0.546 nan 8.210 nan 0.000 0.424 185 T N -2.144 112.341 114.554 -0.116 0.000 3.067 185 T HA 0.173 4.525 4.350 0.004 0.000 0.261 185 T C 1.809 176.462 174.700 -0.078 0.000 1.110 185 T CA 0.551 62.586 62.100 -0.109 0.000 1.113 185 T CB -0.252 68.563 68.868 -0.087 0.000 0.917 185 T HN 0.302 nan 8.240 nan 0.000 0.499 186 A N 2.491 125.253 122.820 -0.096 0.000 1.898 186 A HA 0.173 4.496 4.320 0.004 0.000 0.214 186 A C 2.371 179.789 177.584 -0.277 0.000 1.183 186 A CA 1.647 53.638 52.037 -0.077 0.000 0.622 186 A CB -0.708 18.309 19.000 0.029 0.000 0.824 186 A HN 0.681 nan 8.150 nan 0.000 0.444 187 M N -2.112 117.125 119.600 -0.606 0.000 2.213 187 M HA 0.039 4.521 4.480 0.004 0.000 0.263 187 M C 1.788 177.712 176.300 -0.627 0.000 1.062 187 M CA 1.939 56.474 55.300 -1.275 0.000 1.105 187 M CB -0.900 30.902 32.600 -1.331 0.000 1.385 187 M HN 0.198 nan 8.290 nan 0.000 0.417 188 F N 0.947 120.590 119.950 -0.512 0.000 2.206 188 F HA -0.033 4.497 4.527 0.005 0.000 0.298 188 F C 2.244 177.933 175.800 -0.186 0.000 1.090 188 F CA 1.795 59.580 58.000 -0.359 0.000 1.323 188 F CB -0.232 38.552 39.000 -0.360 0.000 1.028 188 F HN 0.241 nan 8.300 nan 0.000 0.492 189 E N 0.718 120.945 120.200 0.044 0.000 2.051 189 E HA -0.193 4.159 4.350 0.004 0.000 0.192 189 E C 2.129 178.708 176.600 -0.035 0.000 0.991 189 E CA 1.889 58.312 56.400 0.039 0.000 0.799 189 E CB -0.283 29.436 29.700 0.031 0.000 0.748 189 E HN 0.515 nan 8.360 nan 0.000 0.449 190 E N -0.971 119.182 120.200 -0.077 0.000 2.046 190 E HA -0.110 4.242 4.350 0.004 0.000 0.190 190 E C 2.008 178.582 176.600 -0.044 0.000 0.982 190 E CA 1.730 58.114 56.400 -0.027 0.000 0.800 190 E CB -0.132 29.609 29.700 0.067 0.000 0.756 190 E HN 0.440 nan 8.360 nan 0.000 0.449 191 T N -1.772 112.711 114.554 -0.118 0.000 3.037 191 T HA 0.053 4.406 4.350 0.004 0.000 0.251 191 T C 1.663 176.361 174.700 -0.003 0.000 1.079 191 T CA 0.154 62.233 62.100 -0.034 0.000 1.067 191 T CB 0.394 69.253 68.868 -0.015 0.000 0.948 191 T HN -0.095 nan 8.240 nan 0.000 0.496 192 Q N 0.539 120.219 119.800 -0.199 0.000 2.499 192 Q HA 0.312 4.655 4.340 0.004 0.000 0.213 192 Q C 2.607 178.470 176.000 -0.229 0.000 0.929 192 Q CA 0.596 56.284 55.803 -0.193 0.000 0.904 192 Q CB -0.655 27.503 28.738 -0.966 0.000 1.052 192 Q HN 0.393 nan 8.270 nan 0.000 0.589 193 V N 2.875 122.664 119.914 -0.210 0.000 2.250 193 V HA -0.232 3.890 4.120 0.004 0.000 0.250 193 V C -0.680 175.364 176.094 -0.083 0.000 1.060 193 V CA 2.506 64.779 62.300 -0.045 0.000 1.030 193 V CB -1.760 30.091 31.823 0.045 0.000 0.643 193 V HN 0.199 nan 8.190 nan 0.000 0.445 194 P HA -0.221 nan 4.420 nan 0.000 0.216 194 P C 1.576 178.752 177.300 -0.206 0.000 1.154 194 P CA 2.339 65.366 63.100 -0.121 0.000 0.865 194 P CB -0.165 31.474 31.700 -0.101 0.000 0.789 195 A N -1.549 121.018 122.820 -0.420 0.000 1.970 195 A HA -0.084 4.239 4.320 0.004 0.000 0.216 195 A C 2.018 179.355 177.584 -0.411 0.000 1.170 195 A CA 0.996 52.649 52.037 -0.641 0.000 0.645 195 A CB -1.346 16.670 19.000 -1.640 0.000 0.816 195 A HN 0.051 nan 8.150 nan 0.000 0.447 196 L N -0.780 120.297 121.223 -0.244 0.000 2.056 196 L HA -0.082 4.260 4.340 0.004 0.000 0.207 196 L C 2.300 179.298 176.870 0.214 0.000 1.078 196 L CA 1.312 56.217 54.840 0.108 0.000 0.749 196 L CB -1.106 41.056 42.059 0.171 0.000 0.901 196 L HN 0.262 nan 8.230 nan 0.000 0.433 197 L N -0.574 120.699 121.223 0.084 0.000 2.027 197 L HA -0.183 4.160 4.340 0.004 0.000 0.206 197 L C 2.559 179.414 176.870 -0.025 0.000 1.074 197 L CA 1.483 56.366 54.840 0.073 0.000 0.745 197 L CB -0.863 41.212 42.059 0.028 0.000 0.898 197 L HN 0.356 nan 8.230 nan 0.000 0.433 198 E N -0.605 119.549 120.200 -0.077 0.000 2.160 198 E HA -0.237 4.115 4.350 0.004 0.000 0.195 198 E C 2.077 178.586 176.600 -0.151 0.000 0.991 198 E CA 1.122 57.451 56.400 -0.118 0.000 0.810 198 E CB -0.039 29.580 29.700 -0.136 0.000 0.742 198 E HN 0.470 nan 8.360 nan 0.000 0.466 199 A N -0.575 122.185 122.820 -0.101 0.000 2.172 199 A HA 0.108 4.430 4.320 0.004 0.000 0.216 199 A C 1.839 179.138 177.584 -0.475 0.000 1.154 199 A CA 1.361 53.324 52.037 -0.123 0.000 0.701 199 A CB -0.308 18.785 19.000 0.154 0.000 0.789 199 A HN 0.515 nan 8.150 nan 0.000 0.465 200 G N -2.724 105.782 108.800 -0.490 0.000 2.336 200 G HA2 -0.144 3.819 3.960 0.004 0.000 0.194 200 G HA3 -0.144 3.819 3.960 0.004 0.000 0.194 200 G C 0.139 174.788 174.900 -0.418 0.000 0.999 200 G CA -0.132 44.380 45.100 -0.980 0.000 0.669 200 G HN 0.302 nan 8.290 nan 0.000 0.482 201 F N 1.840 121.906 119.950 0.193 0.000 2.426 201 F HA 0.591 5.120 4.527 0.004 0.000 0.309 201 F C 1.159 177.046 175.800 0.145 0.000 1.246 201 F CA 0.087 58.281 58.000 0.324 0.000 1.229 201 F CB 0.472 39.640 39.000 0.280 0.000 1.255 201 F HN -0.017 nan 8.300 nan 0.000 0.558 202 Q N 0.245 120.249 119.800 0.341 0.000 2.365 202 Q HA 0.289 4.631 4.340 0.004 0.000 0.269 202 Q C 0.606 176.699 176.000 0.155 0.000 1.061 202 Q CA -1.063 54.843 55.803 0.172 0.000 0.816 202 Q CB 2.129 30.925 28.738 0.097 0.000 1.325 202 Q HN 0.448 nan 8.270 nan 0.000 0.446 203 R N 2.345 122.909 120.500 0.105 0.000 2.165 203 R HA -0.248 4.095 4.340 0.004 0.000 0.254 203 R C 1.781 178.131 176.300 0.083 0.000 1.153 203 R CA 2.469 58.623 56.100 0.091 0.000 0.971 203 R CB -0.185 30.151 30.300 0.060 0.000 0.878 203 R HN 0.821 nan 8.270 nan 0.000 0.449 204 E N -0.813 119.429 120.200 0.070 0.000 2.338 204 E HA -0.158 4.194 4.350 0.004 0.000 0.197 204 E C 0.699 177.344 176.600 0.074 0.000 1.007 204 E CA 1.131 57.565 56.400 0.057 0.000 0.849 204 E CB -0.313 29.409 29.700 0.038 0.000 0.774 204 E HN 0.357 nan 8.360 nan 0.000 0.506 205 N N 1.252 120.020 118.700 0.113 0.000 2.409 205 N HA 0.038 4.781 4.740 0.004 0.000 0.179 205 N C 0.970 176.528 175.510 0.081 0.000 1.032 205 N CA 0.493 53.623 53.050 0.133 0.000 0.898 205 N CB 0.087 38.729 38.487 0.258 0.000 0.971 205 N HN 0.406 nan 8.380 nan 0.000 0.441 206 I N -0.653 119.967 120.570 0.083 0.000 2.359 206 I HA 0.392 4.565 4.170 0.004 0.000 0.294 206 I C -0.589 175.546 176.117 0.029 0.000 0.987 206 I CA -0.533 60.807 61.300 0.067 0.000 1.225 206 I CB 1.263 39.356 38.000 0.154 0.000 1.366 206 I HN -0.211 nan 8.210 nan 0.000 0.466 207 C N 3.636 122.919 119.300 -0.028 0.000 3.154 207 C HA 0.928 5.391 4.460 0.004 0.000 0.312 207 C C -0.202 174.674 174.990 -0.190 0.000 1.349 207 C CA -0.021 58.949 59.018 -0.080 0.000 1.518 207 C CB 2.288 29.997 27.740 -0.053 0.000 1.934 207 C HN 0.964 nan 8.230 nan 0.000 0.462 208 T N -1.016 113.405 114.554 -0.221 0.000 2.916 208 T HA 0.682 5.034 4.350 0.004 0.000 0.305 208 T C -1.478 173.110 174.700 -0.186 0.000 1.119 208 T CA -0.489 61.419 62.100 -0.320 0.000 1.008 208 T CB 1.773 70.319 68.868 -0.536 0.000 1.129 208 T HN 0.675 nan 8.240 nan 0.000 0.480 209 E N 1.385 121.495 120.200 -0.149 0.000 2.220 209 E HA 0.561 4.913 4.350 0.004 0.000 0.256 209 E C -1.099 175.479 176.600 -0.036 0.000 0.881 209 E CA -0.743 55.616 56.400 -0.069 0.000 0.766 209 E CB 1.751 31.430 29.700 -0.035 0.000 1.187 209 E HN 0.586 nan 8.360 nan 0.000 0.419 210 V N 5.446 125.344 119.914 -0.027 0.000 2.465 210 V HA 0.415 4.538 4.120 0.004 0.000 0.279 210 V C 0.254 176.372 176.094 0.039 0.000 1.045 210 V CA -0.328 61.978 62.300 0.011 0.000 0.938 210 V CB 0.931 32.759 31.823 0.009 0.000 0.986 210 V HN 0.691 nan 8.190 nan 0.000 0.467 211 M N 3.728 123.369 119.600 0.068 0.000 2.591 211 M HA 0.938 5.420 4.480 0.004 0.000 0.306 211 M C -0.516 175.821 176.300 0.062 0.000 1.190 211 M CA -0.735 54.606 55.300 0.069 0.000 0.889 211 M CB 2.237 34.897 32.600 0.101 0.000 1.728 211 M HN 0.513 nan 8.290 nan 0.000 0.458 212 A N 3.238 126.085 122.820 0.045 0.000 2.320 212 A HA 0.761 5.083 4.320 0.004 0.000 0.287 212 A C -0.892 176.721 177.584 0.049 0.000 1.181 212 A CA -0.562 51.491 52.037 0.028 0.000 0.831 212 A CB 0.420 19.424 19.000 0.008 0.000 1.102 212 A HN 0.906 nan 8.150 nan 0.000 0.513 213 L N 3.901 125.156 121.223 0.054 0.000 2.639 213 L HA 0.330 4.672 4.340 0.004 0.000 0.264 213 L C -1.436 175.473 176.870 0.065 0.000 0.948 213 L CA -0.550 54.350 54.840 0.100 0.000 0.912 213 L CB 2.133 44.290 42.059 0.163 0.000 1.294 213 L HN 0.452 nan 8.230 nan 0.000 0.412 214 V N 5.227 125.146 119.914 0.009 0.000 2.350 214 V HA 0.376 4.499 4.120 0.004 0.000 0.276 214 V C -1.946 174.003 176.094 -0.243 0.000 1.028 214 V CA -1.426 60.816 62.300 -0.095 0.000 0.860 214 V CB 1.220 32.985 31.823 -0.096 0.000 0.990 214 V HN 0.607 nan 8.190 nan 0.000 0.453 215 P HA 0.321 nan 4.420 nan 0.000 0.272 215 P C -2.584 174.287 177.300 -0.714 0.000 1.230 215 P CA -1.252 61.157 63.100 -1.151 0.000 0.788 215 P CB -0.206 30.801 31.700 -1.155 0.000 0.949 216 P HA 0.052 nan 4.420 nan 0.000 0.270 216 P C 0.536 177.656 177.300 -0.300 0.000 1.223 216 P CA -0.079 62.785 63.100 -0.395 0.000 0.785 216 P CB 0.281 31.791 31.700 -0.317 0.000 0.923 217 A N 2.079 124.791 122.820 -0.181 0.000 1.978 217 A HA -0.197 4.125 4.320 0.004 0.000 0.220 217 A C 1.363 178.879 177.584 -0.112 0.000 1.170 217 A CA 2.089 54.048 52.037 -0.131 0.000 0.636 217 A CB -1.159 17.788 19.000 -0.087 0.000 0.810 217 A HN 0.682 nan 8.150 nan 0.000 0.448 218 D N -1.580 118.758 120.400 -0.103 0.000 2.342 218 D HA 0.054 4.697 4.640 0.004 0.000 0.221 218 D C 0.398 176.662 176.300 -0.059 0.000 1.101 218 D CA -0.310 53.653 54.000 -0.061 0.000 0.837 218 D CB -1.550 39.235 40.800 -0.024 0.000 0.938 218 D HN 0.209 nan 8.370 nan 0.000 0.508 219 C N 2.142 121.355 119.300 -0.144 0.000 2.648 219 C HA 0.125 4.587 4.460 0.004 0.000 0.406 219 C C 1.812 176.759 174.990 -0.072 0.000 1.406 219 C CA -0.438 58.488 59.018 -0.153 0.000 1.610 219 C CB -0.722 26.778 27.740 -0.399 0.000 2.451 219 C HN 0.302 nan 8.230 nan 0.000 0.608 220 R N 3.416 123.948 120.500 0.055 0.000 2.240 220 R HA -0.029 4.314 4.340 0.004 0.000 0.203 220 R C 0.811 177.229 176.300 0.196 0.000 1.011 220 R CA 1.314 57.486 56.100 0.121 0.000 1.007 220 R CB -0.147 30.256 30.300 0.173 0.000 0.911 220 R HN 1.024 nan 8.270 nan 0.000 0.468 221 Y N -3.389 117.020 120.300 0.183 0.000 2.471 221 Y HA 0.377 4.930 4.550 0.004 0.000 0.249 221 Y C -0.337 175.743 175.900 0.300 0.000 1.116 221 Y CA -1.183 57.050 58.100 0.222 0.000 1.240 221 Y CB 0.425 39.017 38.460 0.220 0.000 1.251 221 Y HN -0.142 nan 8.280 nan 0.000 0.527 222 Y N 0.755 120.834 120.300 -0.368 0.000 2.401 222 Y HA 0.674 5.226 4.550 0.004 0.000 0.330 222 Y C -0.017 175.784 175.900 -0.166 0.000 1.071 222 Y CA -0.867 57.136 58.100 -0.161 0.000 1.049 222 Y CB 2.288 40.664 38.460 -0.141 0.000 1.239 222 Y HN 0.046 nan 8.280 nan 0.000 0.437 223 A N 4.807 127.549 122.820 -0.131 0.000 2.456 223 A HA 0.212 4.535 4.320 0.004 0.000 0.237 223 A C -0.537 177.048 177.584 0.002 0.000 1.217 223 A CA -0.136 51.861 52.037 -0.067 0.000 0.962 223 A CB 0.090 19.054 19.000 -0.059 0.000 1.079 223 A HN 0.525 nan 8.150 nan 0.000 0.536 224 F N 2.146 121.960 119.950 -0.228 0.000 2.484 224 F HA 0.341 4.871 4.527 0.005 0.000 0.360 224 F C -1.357 174.508 175.800 0.110 0.000 1.101 224 F CA -1.733 56.217 58.000 -0.083 0.000 1.251 224 F CB 1.223 40.125 39.000 -0.164 0.000 1.132 224 F HN 0.017 nan 8.300 nan 0.000 0.570 225 P HA -0.066 nan 4.420 nan 0.000 0.247 225 P C -1.310 175.913 177.300 -0.128 0.000 1.225 225 P CA 0.679 63.629 63.100 -0.251 0.000 0.768 225 P CB -0.044 31.455 31.700 -0.336 0.000 1.020 226 Q N -1.205 118.604 119.800 0.015 0.000 2.418 226 Q HA 0.617 4.960 4.340 0.004 0.000 0.282 226 Q C -0.923 175.256 176.000 0.299 0.000 1.044 226 Q CA -1.151 54.735 55.803 0.138 0.000 0.813 226 Q CB 1.393 30.181 28.738 0.083 0.000 1.428 226 Q HN -0.223 nan 8.270 nan 0.000 0.402 227 M N 1.724 121.395 119.600 0.119 0.000 2.644 227 M HA 0.593 5.075 4.480 0.004 0.000 0.316 227 M C -0.874 175.461 176.300 0.058 0.000 1.200 227 M CA -0.839 54.442 55.300 -0.031 0.000 0.944 227 M CB 1.694 34.018 32.600 -0.460 0.000 1.691 227 M HN 0.859 nan 8.290 nan 0.000 0.471 228 I N 0.590 121.203 120.570 0.071 0.000 2.498 228 I HA 0.411 4.584 4.170 0.004 0.000 0.290 228 I C -0.913 175.323 176.117 0.198 0.000 1.032 228 I CA 0.042 61.362 61.300 0.033 0.000 1.073 228 I CB 1.879 39.764 38.000 -0.192 0.000 1.251 228 I HN 0.629 nan 8.210 nan 0.000 0.426 229 T N 8.418 123.025 114.554 0.088 0.000 2.791 229 T HA 0.471 4.823 4.350 0.004 0.000 0.288 229 T C -2.654 171.978 174.700 -0.114 0.000 0.999 229 T CA -1.165 60.974 62.100 0.066 0.000 0.952 229 T CB 1.273 70.163 68.868 0.037 0.000 0.938 229 T HN 0.326 nan 8.240 nan 0.000 0.444 230 P HA 0.436 nan 4.420 nan 0.000 0.285 230 P C -0.985 176.282 177.300 -0.055 0.000 1.259 230 P CA -0.583 62.414 63.100 -0.172 0.000 0.794 230 P CB 0.601 32.296 31.700 -0.009 0.000 0.940 231 L N 3.460 124.646 121.223 -0.062 0.000 2.366 231 L HA 0.379 4.721 4.340 0.004 0.000 0.266 231 L C -0.559 176.300 176.870 -0.019 0.000 1.010 231 L CA -0.738 54.086 54.840 -0.028 0.000 0.879 231 L CB 1.429 43.465 42.059 -0.039 0.000 1.228 231 L HN 0.045 nan 8.230 nan 0.000 0.439 232 V N 1.396 121.293 119.914 -0.027 0.000 2.311 232 V HA 0.334 4.456 4.120 0.004 0.000 0.275 232 V C 0.459 176.481 176.094 -0.119 0.000 1.022 232 V CA -0.296 61.921 62.300 -0.138 0.000 0.830 232 V CB 1.287 32.904 31.823 -0.343 0.000 1.012 232 V HN 0.612 nan 8.190 nan 0.000 0.452 233 T N 4.809 119.356 114.554 -0.012 0.000 2.845 233 T HA 0.363 4.716 4.350 0.004 0.000 0.288 233 T C 0.027 174.846 174.700 0.198 0.000 0.980 233 T CA -0.386 61.757 62.100 0.072 0.000 1.071 233 T CB 1.200 70.110 68.868 0.070 0.000 0.941 233 T HN 0.680 nan 8.240 nan 0.000 0.487 234 K N 2.586 123.098 120.400 0.187 0.000 2.205 234 K HA 0.199 4.521 4.320 0.004 0.000 0.279 234 K C 0.253 176.911 176.600 0.097 0.000 1.027 234 K CA -0.512 55.870 56.287 0.157 0.000 0.932 234 K CB 0.475 32.972 32.500 -0.006 0.000 1.032 234 K HN 0.689 nan 8.250 nan 0.000 0.466 235 H N 0.000 119.069 119.070 -0.002 0.000 2.539 235 H HA 0.000 4.558 4.556 0.004 0.000 0.296 235 H CA 0.000 56.054 56.048 0.011 0.000 1.023 235 H CB 0.000 29.794 29.762 0.054 0.000 1.292 235 H HN 0.000 nan 8.280 nan 0.000 0.496