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 3iiq_1_B DATA FIRST_RESID 80 DATA SEQUENCE IYEPFQIPSG SMMPTLLIGD FILVEKFXXX XXXXXXXXXX XXTGHPKRGD DATA SEQUENCE IVVFKYPEDP KLDYIKRAVG LPGDKVTYDP VSKELTIQPG cSSGXXcENA DATA SEQUENCE LPVTYSNVEP SDFVQTFSRR NXXXATSGFF EVPKNETKEN GIRLSERKET DATA SEQUENCE LGDVTHRILT VPIAQDQVGM YYQQPGQQLA TWIVPPGQYF MMGDNRDNSA DATA SEQUENCE DSRYWGFVPE ANLVGRATAI WMSFDKQEGE WPTGLRLSRI GGIH 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 80 I HA 0.000 nan 4.170 nan 0.000 0.288 80 I C 0.000 175.873 176.117 -0.407 0.000 1.063 80 I CA 0.000 61.133 61.300 -0.278 0.000 1.566 80 I CB 0.000 37.929 38.000 -0.118 0.000 1.214 81 Y N 5.220 125.479 120.300 -0.068 0.000 2.387 81 Y HA 0.610 5.160 4.550 0.001 0.000 0.336 81 Y C -0.064 175.799 175.900 -0.062 0.000 1.067 81 Y CA -0.347 57.710 58.100 -0.071 0.000 1.114 81 Y CB 1.767 40.158 38.460 -0.116 0.000 1.208 81 Y HN 0.451 nan 8.280 nan 0.000 0.458 82 E N 5.189 125.472 120.200 0.139 0.000 2.218 82 E HA 0.366 4.716 4.350 0.001 0.000 0.263 82 E C -2.882 173.752 176.600 0.056 0.000 0.879 82 E CA -2.606 53.819 56.400 0.042 0.000 0.762 82 E CB 1.953 31.685 29.700 0.053 0.000 1.166 82 E HN 0.248 nan 8.360 nan 0.000 0.415 83 P HA 0.297 nan 4.420 nan 0.000 0.282 83 P C -1.116 176.074 177.300 -0.184 0.000 1.249 83 P CA -0.231 62.937 63.100 0.112 0.000 0.806 83 P CB 0.672 32.573 31.700 0.335 0.000 0.984 84 F N -0.066 119.966 119.950 0.136 0.000 2.588 84 F HA 0.327 4.854 4.527 0.001 0.000 0.310 84 F C 0.549 176.244 175.800 -0.174 0.000 1.082 84 F CA -0.660 57.333 58.000 -0.010 0.000 0.929 84 F CB 2.139 41.105 39.000 -0.058 0.000 1.254 84 F HN 0.281 nan 8.300 nan 0.000 0.455 85 Q N 2.512 122.194 119.800 -0.197 0.000 2.227 85 Q HA 0.616 4.956 4.340 0.001 0.000 0.245 85 Q C -1.118 174.683 176.000 -0.331 0.000 0.926 85 Q CA -0.800 54.616 55.803 -0.645 0.000 0.895 85 Q CB 2.130 30.298 28.738 -0.950 0.000 1.230 85 Q HN 0.438 nan 8.270 nan 0.000 0.450 86 I N 3.693 124.059 120.570 -0.340 0.000 2.310 86 I HA 0.159 4.329 4.170 0.001 0.000 0.287 86 I C -1.769 174.211 176.117 -0.228 0.000 1.073 86 I CA -2.523 58.638 61.300 -0.233 0.000 1.216 86 I CB 0.650 38.543 38.000 -0.178 0.000 1.415 86 I HN 0.658 nan 8.210 nan 0.000 0.480 87 P HA 0.003 nan 4.420 nan 0.000 0.235 87 P C 0.483 177.672 177.300 -0.184 0.000 1.177 87 P CA 0.617 63.594 63.100 -0.205 0.000 0.785 87 P CB 0.681 32.258 31.700 -0.205 0.000 0.885 88 S N -1.645 113.937 115.700 -0.196 0.000 2.715 88 S HA 0.645 5.116 4.470 0.001 0.000 0.307 88 S C 1.053 175.529 174.600 -0.208 0.000 1.119 88 S CA -0.171 57.923 58.200 -0.175 0.000 0.937 88 S CB 1.130 64.219 63.200 -0.184 0.000 1.150 88 S HN -0.024 nan 8.310 nan 0.000 0.521 89 G N 0.333 109.007 108.800 -0.211 0.000 3.189 89 G HA2 0.133 4.094 3.960 0.001 0.000 0.225 89 G HA3 0.133 4.094 3.960 0.001 0.000 0.225 89 G C 1.214 175.895 174.900 -0.365 0.000 1.159 89 G CA 0.406 45.243 45.100 -0.437 0.000 0.763 89 G HN 1.018 nan 8.290 nan 0.000 0.549 90 S N 0.307 115.876 115.700 -0.218 0.000 2.440 90 S HA -0.066 4.405 4.470 0.001 0.000 0.240 90 S C 1.819 176.333 174.600 -0.143 0.000 1.014 90 S CA 0.901 59.010 58.200 -0.151 0.000 0.980 90 S CB -0.190 62.943 63.200 -0.112 0.000 0.775 90 S HN 0.144 nan 8.310 nan 0.000 0.499 91 M N 0.663 120.159 119.600 -0.174 0.000 2.475 91 M HA 0.439 4.919 4.480 0.001 0.000 0.283 91 M C -0.054 176.154 176.300 -0.152 0.000 1.165 91 M CA -0.002 55.219 55.300 -0.131 0.000 0.976 91 M CB -0.542 31.992 32.600 -0.109 0.000 1.428 91 M HN 0.390 nan 8.290 nan 0.000 0.495 92 M N 2.303 121.749 119.600 -0.257 0.000 2.245 92 M HA 0.044 4.525 4.480 0.001 0.000 0.330 92 M C -1.074 175.148 176.300 -0.129 0.000 1.098 92 M CA -0.594 54.522 55.300 -0.308 0.000 1.172 92 M CB 0.388 32.611 32.600 -0.629 0.000 1.467 92 M HN -0.145 nan 8.290 nan 0.000 0.454 93 P HA 0.036 nan 4.420 nan 0.000 0.249 93 P C 0.669 178.001 177.300 0.054 0.000 1.229 93 P CA 0.753 63.885 63.100 0.053 0.000 0.788 93 P CB -0.119 31.743 31.700 0.269 0.000 1.072 94 T N 0.062 114.633 114.554 0.027 0.000 2.746 94 T HA -0.033 4.318 4.350 0.001 0.000 0.267 94 T C 0.716 175.420 174.700 0.006 0.000 1.039 94 T CA 1.008 63.132 62.100 0.040 0.000 1.142 94 T CB -0.218 68.666 68.868 0.027 0.000 0.866 94 T HN -0.014 nan 8.240 nan 0.000 0.444 95 L N 0.776 121.968 121.223 -0.053 0.000 2.386 95 L HA 0.574 4.915 4.340 0.001 0.000 0.271 95 L C -0.611 176.175 176.870 -0.141 0.000 0.993 95 L CA -0.864 53.931 54.840 -0.075 0.000 0.819 95 L CB 1.770 43.775 42.059 -0.090 0.000 1.294 95 L HN 0.144 nan 8.230 nan 0.000 0.414 96 L N 2.905 124.057 121.223 -0.118 0.000 2.330 96 L HA 0.583 4.924 4.340 0.001 0.000 0.271 96 L C 0.031 176.815 176.870 -0.144 0.000 1.013 96 L CA -1.018 53.720 54.840 -0.171 0.000 0.816 96 L CB 1.944 43.947 42.059 -0.093 0.000 1.287 96 L HN 0.366 nan 8.230 nan 0.000 0.435 97 I N 1.998 122.462 120.570 -0.177 0.000 2.821 97 I HA 0.010 4.180 4.170 0.001 0.000 0.294 97 I C 1.273 177.354 176.117 -0.060 0.000 1.210 97 I CA 1.431 62.651 61.300 -0.134 0.000 1.430 97 I CB 0.132 38.053 38.000 -0.131 0.000 1.356 97 I HN 0.987 nan 8.210 nan 0.000 0.563 98 G N 3.650 112.422 108.800 -0.048 0.000 2.194 98 G HA2 -0.215 3.746 3.960 0.001 0.000 0.236 98 G HA3 -0.215 3.746 3.960 0.001 0.000 0.236 98 G C 0.015 175.009 174.900 0.156 0.000 0.987 98 G CA -0.425 44.730 45.100 0.091 0.000 0.635 98 G HN 0.585 nan 8.290 nan 0.000 0.520 99 D N -0.017 120.397 120.400 0.024 0.000 2.414 99 D HA 0.491 5.131 4.640 0.001 0.000 0.242 99 D C -0.166 176.133 176.300 -0.001 0.000 1.129 99 D CA 0.498 54.523 54.000 0.043 0.000 0.885 99 D CB 0.308 41.104 40.800 -0.007 0.000 1.198 99 D HN 0.060 nan 8.370 nan 0.000 0.437 100 F N 2.132 122.087 119.950 0.007 0.000 2.445 100 F HA 0.342 4.870 4.527 0.001 0.000 0.348 100 F C 0.458 176.350 175.800 0.154 0.000 1.125 100 F CA -0.955 57.087 58.000 0.069 0.000 0.983 100 F CB 0.646 39.626 39.000 -0.033 0.000 1.198 100 F HN 0.156 nan 8.300 nan 0.000 0.436 101 I N 1.074 121.816 120.570 0.286 0.000 2.793 101 I HA 0.657 4.827 4.170 0.001 0.000 0.313 101 I C -1.299 175.013 176.117 0.326 0.000 0.998 101 I CA -1.066 60.386 61.300 0.254 0.000 1.140 101 I CB 1.244 39.325 38.000 0.135 0.000 1.327 101 I HN 0.120 nan 8.210 nan 0.000 0.491 102 L N 4.444 125.803 121.223 0.228 0.000 2.322 102 L HA 0.541 4.881 4.340 0.001 0.000 0.281 102 L C -0.222 176.773 176.870 0.209 0.000 1.014 102 L CA -0.663 54.294 54.840 0.196 0.000 0.815 102 L CB 1.511 43.586 42.059 0.026 0.000 1.247 102 L HN 0.439 nan 8.230 nan 0.000 0.421 103 V N 2.834 122.904 119.914 0.260 0.000 2.435 103 V HA 0.342 4.462 4.120 0.001 0.000 0.290 103 V C 0.197 176.345 176.094 0.089 0.000 1.030 103 V CA -0.802 61.587 62.300 0.148 0.000 0.881 103 V CB 1.766 33.689 31.823 0.166 0.000 0.983 103 V HN 0.729 nan 8.190 nan 0.000 0.445 104 E N 4.756 124.920 120.200 -0.060 0.000 2.089 104 E HA 0.254 4.605 4.350 0.001 0.000 0.284 104 E C -0.385 176.008 176.600 -0.344 0.000 1.023 104 E CA -0.566 55.682 56.400 -0.254 0.000 0.819 104 E CB 0.598 30.172 29.700 -0.211 0.000 1.076 104 E HN 0.522 nan 8.360 nan 0.000 0.396 105 K N 3.662 123.886 120.400 -0.293 0.000 2.412 105 K HA 0.078 4.398 4.320 0.001 0.000 0.281 105 K C -0.040 176.430 176.600 -0.216 0.000 1.027 105 K CA -0.250 55.895 56.287 -0.236 0.000 0.989 105 K CB 0.462 32.893 32.500 -0.116 0.000 0.935 105 K HN 0.341 nan 8.250 nan 0.000 0.475 123 G N 0.816 109.051 108.800 -0.942 0.000 2.631 123 G HA2 0.300 4.260 3.960 0.001 0.000 0.504 123 G HA3 0.300 4.260 3.960 0.001 0.000 0.504 123 G C -1.170 173.326 174.900 -0.674 0.000 1.306 123 G CA -0.326 43.835 45.100 -1.564 0.000 0.897 123 G HN 1.160 nan 8.290 nan 0.000 0.520 124 H N -0.546 118.386 119.070 -0.230 0.000 3.085 124 H HA 0.482 5.039 4.556 0.001 0.000 0.356 124 H C -2.539 172.632 175.328 -0.262 0.000 1.178 124 H CA -1.237 54.600 56.048 -0.351 0.000 1.214 124 H CB 2.175 31.869 29.762 -0.113 0.000 1.881 124 H HN 0.597 nan 8.280 nan 0.000 0.538 125 P HA 0.094 nan 4.420 nan 0.000 0.271 125 P C -0.667 176.681 177.300 0.081 0.000 1.218 125 P CA -0.307 62.781 63.100 -0.020 0.000 0.780 125 P CB 0.857 32.444 31.700 -0.189 0.000 0.901 126 K N 1.794 122.258 120.400 0.106 0.000 2.098 126 K HA 0.301 4.621 4.320 0.001 0.000 0.257 126 K C 0.429 177.088 176.600 0.097 0.000 0.999 126 K CA -0.819 55.527 56.287 0.099 0.000 0.924 126 K CB 0.964 33.517 32.500 0.088 0.000 1.028 126 K HN 0.375 nan 8.250 nan 0.000 0.466 127 R N 0.135 120.693 120.500 0.097 0.000 2.538 127 R HA -0.060 4.280 4.340 0.001 0.000 0.282 127 R C 0.752 177.104 176.300 0.086 0.000 1.009 127 R CA 1.632 57.790 56.100 0.097 0.000 1.063 127 R CB -0.133 30.221 30.300 0.089 0.000 0.945 127 R HN 0.969 nan 8.270 nan 0.000 0.414 128 G N 2.935 111.777 108.800 0.070 0.000 2.217 128 G HA2 -0.238 3.722 3.960 0.001 0.000 0.246 128 G HA3 -0.238 3.722 3.960 0.001 0.000 0.246 128 G C -0.331 174.568 174.900 -0.001 0.000 0.990 128 G CA 0.087 45.209 45.100 0.037 0.000 0.627 128 G HN 0.654 nan 8.290 nan 0.000 0.522 129 D N 0.771 121.190 120.400 0.032 0.000 2.455 129 D HA 0.343 4.983 4.640 0.001 0.000 0.241 129 D C 1.187 177.490 176.300 0.006 0.000 1.138 129 D CA 0.185 54.206 54.000 0.034 0.000 0.877 129 D CB 0.516 41.365 40.800 0.082 0.000 1.187 129 D HN 0.409 nan 8.370 nan 0.000 0.451 130 I N 2.253 122.818 120.570 -0.009 0.000 2.452 130 I HA 0.099 4.269 4.170 0.001 0.000 0.287 130 I C -0.083 176.039 176.117 0.007 0.000 1.079 130 I CA -0.275 61.016 61.300 -0.014 0.000 1.387 130 I CB 0.560 38.538 38.000 -0.037 0.000 1.404 130 I HN -0.109 nan 8.210 nan 0.000 0.522 131 V N 7.310 127.258 119.914 0.057 0.000 2.588 131 V HA 0.326 4.447 4.120 0.001 0.000 0.304 131 V C -0.007 176.177 176.094 0.151 0.000 1.042 131 V CA -0.764 61.600 62.300 0.106 0.000 0.877 131 V CB 2.237 34.159 31.823 0.166 0.000 0.996 131 V HN 0.365 nan 8.190 nan 0.000 0.425 132 V N 6.046 125.952 119.914 -0.014 0.000 2.546 132 V HA 0.608 4.728 4.120 0.001 0.000 0.284 132 V C -0.326 175.805 176.094 0.062 0.000 1.050 132 V CA -0.139 62.056 62.300 -0.175 0.000 0.981 132 V CB 0.868 32.344 31.823 -0.579 0.000 0.990 132 V HN 0.804 nan 8.190 nan 0.000 0.474 133 F N 2.370 122.282 119.950 -0.062 0.000 2.645 133 F HA 0.684 5.211 4.527 0.001 0.000 0.310 133 F C -0.612 175.186 175.800 -0.003 0.000 1.102 133 F CA -1.644 56.351 58.000 -0.007 0.000 0.952 133 F CB 1.275 40.287 39.000 0.019 0.000 1.326 133 F HN 0.111 nan 8.300 nan 0.000 0.456 134 K N 1.929 122.401 120.400 0.119 0.000 2.383 134 K HA 0.049 4.369 4.320 0.001 0.000 0.286 134 K C -0.962 175.655 176.600 0.027 0.000 1.051 134 K CA -0.222 56.083 56.287 0.030 0.000 0.974 134 K CB 0.323 32.851 32.500 0.047 0.000 0.968 134 K HN 0.809 nan 8.250 nan 0.000 0.475 135 Y N 5.527 125.620 120.300 -0.345 0.000 2.770 135 Y HA -0.035 4.515 4.550 0.001 0.000 0.342 135 Y C -1.479 174.168 175.900 -0.421 0.000 1.221 135 Y CA -1.549 56.178 58.100 -0.623 0.000 1.560 135 Y CB 0.224 38.133 38.460 -0.918 0.000 1.213 135 Y HN 0.531 nan 8.280 nan 0.000 0.525 136 P HA -0.239 nan 4.420 nan 0.000 0.216 136 P C 0.808 177.795 177.300 -0.522 0.000 1.157 136 P CA 2.207 65.004 63.100 -0.505 0.000 0.880 136 P CB 0.270 31.717 31.700 -0.421 0.000 0.791 137 E N -1.798 117.883 120.200 -0.864 0.000 2.435 137 E HA -0.057 4.293 4.350 0.001 0.000 0.195 137 E C 0.148 176.588 176.600 -0.266 0.000 1.029 137 E CA 0.453 56.551 56.400 -0.503 0.000 0.865 137 E CB -0.026 29.360 29.700 -0.523 0.000 0.833 137 E HN 0.160 nan 8.360 nan 0.000 0.510 138 D N -0.451 119.818 120.400 -0.219 0.000 2.527 138 D HA 0.057 4.697 4.640 0.001 0.000 0.242 138 D C -2.301 174.011 176.300 0.020 0.000 1.285 138 D CA -1.672 52.333 54.000 0.009 0.000 0.886 138 D CB 1.037 41.923 40.800 0.142 0.000 1.402 138 D HN -0.158 nan 8.370 nan 0.000 0.528 139 P HA 0.007 nan 4.420 nan 0.000 0.247 139 P C 0.640 177.946 177.300 0.010 0.000 1.225 139 P CA 0.129 63.217 63.100 -0.019 0.000 0.768 139 P CB 0.239 31.921 31.700 -0.031 0.000 1.020 140 K N -0.849 119.561 120.400 0.017 0.000 2.432 140 K HA 0.047 4.367 4.320 0.001 0.000 0.196 140 K C 0.379 176.995 176.600 0.028 0.000 1.038 140 K CA 0.228 56.528 56.287 0.021 0.000 0.986 140 K CB -0.022 32.487 32.500 0.015 0.000 0.782 140 K HN 0.150 nan 8.250 nan 0.000 0.485 141 L N 1.842 123.088 121.223 0.038 0.000 2.307 141 L HA 0.192 4.533 4.340 0.001 0.000 0.284 141 L C -0.344 176.552 176.870 0.042 0.000 1.023 141 L CA -0.349 54.518 54.840 0.046 0.000 0.810 141 L CB 1.411 43.512 42.059 0.070 0.000 1.231 141 L HN -0.036 nan 8.230 nan 0.000 0.423 142 D N 2.744 123.156 120.400 0.019 0.000 2.256 142 D HA 0.272 4.912 4.640 0.001 0.000 0.250 142 D C -0.900 175.319 176.300 -0.134 0.000 1.093 142 D CA 0.112 54.063 54.000 -0.080 0.000 0.882 142 D CB 1.442 42.203 40.800 -0.064 0.000 1.185 142 D HN 0.211 nan 8.370 nan 0.000 0.437 143 Y N 0.621 120.489 120.300 -0.721 0.000 2.524 143 Y HA 0.495 5.046 4.550 0.001 0.000 0.344 143 Y C -0.068 175.337 175.900 -0.824 0.000 1.012 143 Y CA -1.057 56.557 58.100 -0.810 0.000 1.068 143 Y CB 1.849 39.651 38.460 -1.097 0.000 1.249 143 Y HN 0.231 nan 8.280 nan 0.000 0.468 144 I N 3.877 124.232 120.570 -0.357 0.000 2.418 144 I HA 0.459 4.630 4.170 0.001 0.000 0.287 144 I C -1.347 174.807 176.117 0.062 0.000 1.008 144 I CA -0.426 60.776 61.300 -0.164 0.000 1.104 144 I CB 0.562 38.431 38.000 -0.218 0.000 1.264 144 I HN 0.500 nan 8.210 nan 0.000 0.438 145 K N 5.895 126.459 120.400 0.274 0.000 2.466 145 K HA 0.482 4.802 4.320 0.001 0.000 0.277 145 K C -1.253 175.413 176.600 0.109 0.000 1.039 145 K CA -1.012 55.408 56.287 0.220 0.000 0.904 145 K CB 1.800 34.512 32.500 0.354 0.000 1.506 145 K HN 0.539 nan 8.250 nan 0.000 0.441 146 R N 0.364 120.874 120.500 0.018 0.000 2.312 146 R HA 0.461 4.802 4.340 0.001 0.000 0.311 146 R C -0.663 175.627 176.300 -0.017 0.000 1.004 146 R CA -0.308 55.767 56.100 -0.041 0.000 0.902 146 R CB 1.215 31.422 30.300 -0.155 0.000 1.073 146 R HN 0.715 nan 8.270 nan 0.000 0.457 147 A N 4.395 127.215 122.820 0.000 0.000 2.457 147 A HA 0.171 4.491 4.320 0.001 0.000 0.298 147 A C 0.676 178.313 177.584 0.089 0.000 1.288 147 A CA -0.429 51.631 52.037 0.039 0.000 0.956 147 A CB 0.457 19.471 19.000 0.024 0.000 1.135 147 A HN 0.674 nan 8.150 nan 0.000 0.535 148 V N 2.685 122.671 119.914 0.120 0.000 2.825 148 V HA 0.150 4.271 4.120 0.001 0.000 0.246 148 V C 1.450 177.640 176.094 0.161 0.000 1.068 148 V CA 1.552 63.941 62.300 0.149 0.000 1.088 148 V CB 0.066 31.997 31.823 0.179 0.000 0.733 148 V HN 0.882 nan 8.190 nan 0.000 0.468 149 G N 0.134 109.060 108.800 0.209 0.000 2.590 149 G HA2 0.678 4.638 3.960 0.001 0.000 0.310 149 G HA3 0.678 4.638 3.960 0.001 0.000 0.310 149 G C -1.131 173.855 174.900 0.142 0.000 1.347 149 G CA -0.368 44.827 45.100 0.158 0.000 0.963 149 G HN 0.138 nan 8.290 nan 0.000 0.494 150 L N 1.904 123.147 121.223 0.032 0.000 2.304 150 L HA 0.507 4.847 4.340 0.001 0.000 0.268 150 L C -2.189 174.529 176.870 -0.252 0.000 1.010 150 L CA -2.548 52.221 54.840 -0.119 0.000 0.813 150 L CB 2.330 44.379 42.059 -0.017 0.000 1.315 150 L HN 0.238 nan 8.230 nan 0.000 0.445 151 P HA 0.020 nan 4.420 nan 0.000 0.261 151 P C 0.651 177.828 177.300 -0.205 0.000 1.183 151 P CA 1.140 64.033 63.100 -0.344 0.000 0.761 151 P CB 0.495 31.974 31.700 -0.368 0.000 0.785 152 G N 2.541 111.235 108.800 -0.177 0.000 2.284 152 G HA2 -0.203 3.758 3.960 0.001 0.000 0.230 152 G HA3 -0.203 3.758 3.960 0.001 0.000 0.230 152 G C -0.066 174.787 174.900 -0.077 0.000 1.021 152 G CA -0.307 44.723 45.100 -0.116 0.000 0.619 152 G HN 0.504 nan 8.290 nan 0.000 0.510 153 D N 1.407 121.766 120.400 -0.069 0.000 2.493 153 D HA 0.321 4.961 4.640 0.001 0.000 0.240 153 D C 0.598 176.889 176.300 -0.015 0.000 1.142 153 D CA 0.501 54.482 54.000 -0.032 0.000 0.872 153 D CB 0.899 41.689 40.800 -0.017 0.000 1.173 153 D HN 0.455 nan 8.370 nan 0.000 0.467 154 K N 2.065 122.461 120.400 -0.006 0.000 2.285 154 K HA 0.313 4.634 4.320 0.001 0.000 0.286 154 K C -1.139 175.467 176.600 0.011 0.000 1.072 154 K CA -0.518 55.775 56.287 0.009 0.000 0.913 154 K CB 0.550 33.050 32.500 -0.001 0.000 1.067 154 K HN 0.123 nan 8.250 nan 0.000 0.479 155 V N 3.577 123.501 119.914 0.017 0.000 2.513 155 V HA 0.378 4.499 4.120 0.001 0.000 0.299 155 V C -0.343 175.809 176.094 0.097 0.000 1.035 155 V CA -0.650 61.647 62.300 -0.004 0.000 0.889 155 V CB 1.944 33.601 31.823 -0.277 0.000 0.988 155 V HN 0.822 nan 8.190 nan 0.000 0.440 156 T N 3.993 118.616 114.554 0.115 0.000 2.916 156 T HA 0.522 4.872 4.350 0.001 0.000 0.298 156 T C -1.651 173.199 174.700 0.250 0.000 1.031 156 T CA -0.403 61.767 62.100 0.116 0.000 0.993 156 T CB 1.409 70.293 68.868 0.026 0.000 1.045 156 T HN 0.535 nan 8.240 nan 0.000 0.454 157 Y N 2.513 122.913 120.300 0.167 0.000 2.350 157 Y HA 0.426 4.976 4.550 0.001 0.000 0.338 157 Y C -0.659 175.332 175.900 0.151 0.000 0.961 157 Y CA -1.212 57.009 58.100 0.201 0.000 1.100 157 Y CB 1.233 39.882 38.460 0.316 0.000 1.179 157 Y HN 0.538 nan 8.280 nan 0.000 0.454 158 D N 8.108 128.248 120.400 -0.433 0.000 2.359 158 D HA 0.243 4.883 4.640 0.001 0.000 0.230 158 D C -2.144 173.840 176.300 -0.527 0.000 1.118 158 D CA -1.973 51.819 54.000 -0.346 0.000 0.844 158 D CB 2.226 42.882 40.800 -0.241 0.000 1.059 158 D HN 0.377 nan 8.370 nan 0.000 0.493 159 P HA -0.076 nan 4.420 nan 0.000 0.223 159 P C 1.412 178.674 177.300 -0.064 0.000 1.151 159 P CA 0.333 63.405 63.100 -0.046 0.000 0.787 159 P CB 0.570 32.312 31.700 0.070 0.000 0.788 160 V N 0.212 120.066 119.914 -0.100 0.000 2.300 160 V HA -0.146 3.975 4.120 0.001 0.000 0.241 160 V C 2.472 178.509 176.094 -0.096 0.000 1.034 160 V CA 2.343 64.600 62.300 -0.072 0.000 1.021 160 V CB -1.646 30.142 31.823 -0.058 0.000 0.662 160 V HN 0.221 nan 8.190 nan 0.000 0.458 161 S N -0.578 115.035 115.700 -0.145 0.000 2.481 161 S HA -0.105 4.365 4.470 0.001 0.000 0.231 161 S C 0.963 175.423 174.600 -0.233 0.000 0.996 161 S CA 0.596 58.694 58.200 -0.170 0.000 0.942 161 S CB -0.501 62.590 63.200 -0.181 0.000 0.768 161 S HN 0.607 nan 8.310 nan 0.000 0.520 162 K N 1.093 121.310 120.400 -0.305 0.000 3.244 162 K HA -0.151 4.169 4.320 0.001 0.000 0.270 162 K C -0.934 175.463 176.600 -0.338 0.000 1.016 162 K CA 0.894 56.981 56.287 -0.333 0.000 0.754 162 K CB -1.761 30.736 32.500 -0.004 0.000 1.326 162 K HN 0.700 nan 8.250 nan 0.000 0.465 163 E N 0.278 120.199 120.200 -0.465 0.000 2.288 163 E HA 0.483 4.834 4.350 0.001 0.000 0.268 163 E C -0.397 176.210 176.600 0.011 0.000 0.885 163 E CA -0.999 55.189 56.400 -0.354 0.000 0.767 163 E CB 1.772 31.139 29.700 -0.555 0.000 1.220 163 E HN 0.072 nan 8.360 nan 0.000 0.427 164 L N 1.338 122.771 121.223 0.350 0.000 2.343 164 L HA 0.432 4.773 4.340 0.001 0.000 0.275 164 L C -0.085 176.932 176.870 0.244 0.000 1.056 164 L CA -0.319 54.729 54.840 0.346 0.000 0.804 164 L CB 1.555 43.837 42.059 0.373 0.000 1.203 164 L HN 0.477 nan 8.230 nan 0.000 0.440 165 T N 3.786 118.439 114.554 0.164 0.000 2.807 165 T HA 0.636 4.986 4.350 0.001 0.000 0.279 165 T C -0.370 174.382 174.700 0.085 0.000 0.993 165 T CA -0.298 61.868 62.100 0.110 0.000 0.970 165 T CB 1.169 70.078 68.868 0.069 0.000 0.950 165 T HN 0.268 nan 8.240 nan 0.000 0.441 166 I N 3.237 123.847 120.570 0.066 0.000 2.468 166 I HA 0.327 4.497 4.170 0.001 0.000 0.285 166 I C -0.355 175.779 176.117 0.028 0.000 1.039 166 I CA -0.748 60.579 61.300 0.044 0.000 1.074 166 I CB 2.051 40.081 38.000 0.051 0.000 1.228 166 I HN 0.430 nan 8.210 nan 0.000 0.436 167 Q N 7.477 127.286 119.800 0.015 0.000 2.394 167 Q HA 0.395 4.736 4.340 0.001 0.000 0.259 167 Q C -2.484 173.514 176.000 -0.003 0.000 1.021 167 Q CA -1.800 54.007 55.803 0.006 0.000 0.805 167 Q CB 2.085 30.824 28.738 0.001 0.000 1.226 167 Q HN 0.291 nan 8.270 nan 0.000 0.476 168 P HA 0.045 nan 4.420 nan 0.000 0.275 168 P C 0.298 177.585 177.300 -0.022 0.000 1.266 168 P CA 0.046 63.137 63.100 -0.014 0.000 0.793 168 P CB 0.478 32.173 31.700 -0.008 0.000 1.074 169 G N -0.319 108.462 108.800 -0.033 0.000 2.371 169 G HA2 -0.242 3.718 3.960 0.001 0.000 0.299 169 G HA3 -0.242 3.718 3.960 0.001 0.000 0.299 169 G C 0.227 175.107 174.900 -0.034 0.000 1.014 169 G CA 0.122 45.200 45.100 -0.036 0.000 1.097 169 G HN 0.760 nan 8.290 nan 0.000 0.512 170 c N 1.352 119.928 118.600 -0.040 0.000 2.955 170 c HA 0.607 5.178 4.570 0.001 0.000 0.229 170 c C 2.305 176.371 174.090 -0.041 0.000 1.842 170 c CA 0.487 56.796 56.329 -0.034 0.000 1.539 170 c CB -1.159 41.336 42.510 -0.025 0.000 2.869 170 c HN 1.130 nan 8.230 nan 0.000 0.503 171 S N 0.555 116.225 115.700 -0.050 0.000 2.380 171 S HA -0.101 4.370 4.470 0.001 0.000 0.229 171 S C 0.777 175.354 174.600 -0.039 0.000 1.043 171 S CA 1.709 59.876 58.200 -0.055 0.000 1.038 171 S CB -0.142 63.024 63.200 -0.057 0.000 0.872 171 S HN 0.799 nan 8.310 nan 0.000 0.456 172 S N -0.532 115.149 115.700 -0.032 0.000 2.603 172 S HA 0.660 5.131 4.470 0.001 0.000 0.274 172 S C -0.455 174.132 174.600 -0.022 0.000 1.168 172 S CA -0.035 58.150 58.200 -0.025 0.000 0.963 172 S CB 1.068 64.255 63.200 -0.023 0.000 1.078 172 S HN 1.094 nan 8.310 nan 0.000 0.477 177 E N 2.760 122.952 120.200 -0.013 0.000 2.850 177 E HA 0.208 4.559 4.350 0.001 0.000 0.368 177 E C -1.548 175.047 176.600 -0.007 0.000 1.116 177 E CA 0.271 56.665 56.400 -0.010 0.000 0.787 177 E CB 0.340 30.034 29.700 -0.010 0.000 1.561 177 E HN 0.868 nan 8.360 nan 0.000 0.381 178 N N 0.097 118.794 118.700 -0.006 0.000 2.747 178 N HA 0.235 4.976 4.740 0.001 0.000 0.262 178 N C -0.354 175.157 175.510 0.001 0.000 1.261 178 N CA -0.552 52.496 53.050 -0.002 0.000 0.809 178 N CB 1.334 39.819 38.487 -0.004 0.000 1.450 178 N HN 0.092 nan 8.380 nan 0.000 0.560 179 A N 2.168 124.991 122.820 0.005 0.000 2.580 179 A HA 0.090 4.410 4.320 0.001 0.000 0.244 179 A C 0.384 177.975 177.584 0.012 0.000 1.045 179 A CA -0.103 51.941 52.037 0.011 0.000 0.761 179 A CB -0.037 18.971 19.000 0.013 0.000 0.962 179 A HN 0.714 nan 8.150 nan 0.000 0.512 180 L N 5.602 126.835 121.223 0.016 0.000 2.380 180 L HA 0.409 4.749 4.340 0.001 0.000 0.273 180 L C -1.747 175.132 176.870 0.016 0.000 1.138 180 L CA -1.307 53.543 54.840 0.017 0.000 0.832 180 L CB 0.720 42.793 42.059 0.023 0.000 1.124 180 L HN 0.523 nan 8.230 nan 0.000 0.454 181 P HA 0.108 nan 4.420 nan 0.000 0.279 181 P C -1.208 176.084 177.300 -0.014 0.000 1.318 181 P CA -0.078 63.023 63.100 0.003 0.000 0.819 181 P CB 0.715 32.414 31.700 -0.001 0.000 0.927 182 V N 4.789 124.697 119.914 -0.010 0.000 2.334 182 V HA 0.411 4.531 4.120 0.001 0.000 0.281 182 V C 0.749 176.792 176.094 -0.084 0.000 1.016 182 V CA -0.149 62.116 62.300 -0.059 0.000 0.832 182 V CB 1.317 33.152 31.823 0.019 0.000 0.999 182 V HN 0.689 nan 8.190 nan 0.000 0.439 183 T N 1.637 116.063 114.554 -0.212 0.000 2.916 183 T HA 0.775 5.126 4.350 0.001 0.000 0.292 183 T C -1.183 173.277 174.700 -0.400 0.000 1.055 183 T CA -0.736 61.276 62.100 -0.146 0.000 1.009 183 T CB 1.896 70.732 68.868 -0.053 0.000 1.118 183 T HN 0.261 nan 8.240 nan 0.000 0.497 184 Y N 0.902 121.203 120.300 0.002 0.000 2.409 184 Y HA 0.556 5.106 4.550 0.000 0.000 0.343 184 Y C 1.094 176.995 175.900 0.002 0.000 0.973 184 Y CA -0.789 57.312 58.100 0.001 0.000 1.064 184 Y CB 2.170 40.638 38.460 0.013 0.000 1.207 184 Y HN 1.031 nan 8.280 nan 0.000 0.452 185 S N 1.524 117.289 115.700 0.108 0.000 2.608 185 S HA 0.210 4.680 4.470 0.001 0.000 0.261 185 S C -0.153 174.512 174.600 0.107 0.000 1.314 185 S CA -0.959 57.293 58.200 0.086 0.000 0.992 185 S CB 0.351 63.584 63.200 0.054 0.000 0.935 185 S HN 0.608 nan 8.310 nan 0.000 0.564 186 N N 0.520 119.264 118.700 0.072 0.000 2.454 186 N HA 0.165 4.905 4.740 0.001 0.000 0.254 186 N C -0.379 175.169 175.510 0.063 0.000 1.228 186 N CA -0.246 52.841 53.050 0.062 0.000 0.900 186 N CB 0.125 38.639 38.487 0.044 0.000 1.089 186 N HN 0.510 nan 8.380 nan 0.000 0.449 187 V N 1.858 121.806 119.914 0.058 0.000 2.788 187 V HA -0.021 4.099 4.120 0.001 0.000 0.307 187 V C 0.778 176.905 176.094 0.054 0.000 1.069 187 V CA 0.518 62.854 62.300 0.060 0.000 1.173 187 V CB -0.148 31.706 31.823 0.050 0.000 0.925 187 V HN 0.786 nan 8.190 nan 0.000 0.492 188 E N 5.096 125.332 120.200 0.060 0.000 2.429 188 E HA 0.579 4.929 4.350 0.001 0.000 0.276 188 E C -3.131 173.505 176.600 0.059 0.000 0.953 188 E CA -2.604 53.828 56.400 0.052 0.000 0.787 188 E CB 2.073 31.801 29.700 0.046 0.000 1.307 188 E HN 0.327 nan 8.360 nan 0.000 0.458 189 P HA -0.007 nan 4.420 nan 0.000 0.268 189 P C -0.399 176.936 177.300 0.059 0.000 1.204 189 P CA 0.097 63.231 63.100 0.057 0.000 0.768 189 P CB 0.844 32.569 31.700 0.042 0.000 0.842 190 S N 1.280 117.031 115.700 0.084 0.000 2.713 190 S HA 0.243 4.713 4.470 0.001 0.000 0.277 190 S C 0.676 175.281 174.600 0.008 0.000 1.168 190 S CA -0.420 57.832 58.200 0.087 0.000 0.994 190 S CB 0.582 63.895 63.200 0.188 0.000 1.054 190 S HN 0.334 nan 8.310 nan 0.000 0.555 191 D N -0.322 119.996 120.400 -0.137 0.000 2.349 191 D HA 0.206 4.847 4.640 0.001 0.000 0.224 191 D C -0.598 175.372 176.300 -0.549 0.000 1.029 191 D CA 0.650 54.398 54.000 -0.420 0.000 0.879 191 D CB -0.130 40.254 40.800 -0.693 0.000 0.906 191 D HN 0.428 nan 8.370 nan 0.000 0.528 192 F N 0.144 120.159 119.950 0.108 0.000 2.508 192 F HA 0.364 4.891 4.527 0.001 0.000 0.325 192 F C 0.199 176.118 175.800 0.198 0.000 1.090 192 F CA -1.091 57.006 58.000 0.162 0.000 0.945 192 F CB 1.954 41.049 39.000 0.159 0.000 1.156 192 F HN -0.427 nan 8.300 nan 0.000 0.463 193 V N 2.423 122.600 119.914 0.437 0.000 2.459 193 V HA 0.364 4.484 4.120 0.001 0.000 0.295 193 V C -0.585 175.727 176.094 0.363 0.000 1.029 193 V CA -0.788 61.714 62.300 0.336 0.000 0.874 193 V CB 1.670 33.628 31.823 0.224 0.000 0.985 193 V HN 0.760 nan 8.190 nan 0.000 0.438 194 Q N 2.468 122.395 119.800 0.210 0.000 2.307 194 Q HA 0.557 4.898 4.340 0.001 0.000 0.262 194 Q C -1.013 174.949 176.000 -0.064 0.000 0.961 194 Q CA -0.332 55.405 55.803 -0.110 0.000 0.882 194 Q CB 1.632 30.215 28.738 -0.258 0.000 1.264 194 Q HN 0.798 nan 8.270 nan 0.000 0.446 195 T N 4.407 118.889 114.554 -0.121 0.000 2.841 195 T HA 0.456 4.807 4.350 0.001 0.000 0.285 195 T C -0.985 173.641 174.700 -0.124 0.000 0.991 195 T CA -0.368 61.754 62.100 0.038 0.000 0.966 195 T CB 0.300 69.221 68.868 0.087 0.000 0.962 195 T HN 0.356 nan 8.240 nan 0.000 0.438 196 F N 1.454 121.391 119.950 -0.022 0.000 2.378 196 F HA 0.744 5.272 4.527 0.001 0.000 0.325 196 F C 1.126 176.919 175.800 -0.013 0.000 1.097 196 F CA -0.464 57.517 58.000 -0.033 0.000 1.079 196 F CB 1.439 40.419 39.000 -0.033 0.000 1.240 196 F HN 0.466 nan 8.300 nan 0.000 0.519 197 S N -0.595 115.203 115.700 0.164 0.000 2.776 197 S HA 0.831 5.301 4.470 0.001 0.000 0.292 197 S C 0.413 175.057 174.600 0.072 0.000 1.187 197 S CA 0.067 58.319 58.200 0.087 0.000 0.834 197 S CB 1.415 64.643 63.200 0.046 0.000 1.199 197 S HN 0.771 nan 8.310 nan 0.000 0.514 198 R N 1.052 121.580 120.500 0.046 0.000 1.933 198 R HA 0.483 4.824 4.340 0.001 0.000 0.167 198 R C 1.974 178.288 176.300 0.023 0.000 1.823 198 R CA 1.194 57.316 56.100 0.036 0.000 1.418 198 R CB -1.537 28.780 30.300 0.029 0.000 1.174 198 R HN 0.718 nan 8.270 nan 0.000 0.476 199 R N 1.082 121.593 120.500 0.018 0.000 2.081 199 R HA -0.048 4.293 4.340 0.001 0.000 0.235 199 R C 1.487 177.791 176.300 0.007 0.000 1.131 199 R CA 1.677 57.784 56.100 0.012 0.000 0.960 199 R CB -1.059 29.248 30.300 0.012 0.000 0.856 199 R HN 0.712 nan 8.270 nan 0.000 0.436 205 T N -1.423 113.157 114.554 0.043 0.000 2.910 205 T HA 0.886 5.236 4.350 0.001 0.000 0.287 205 T C 0.008 174.664 174.700 -0.074 0.000 1.050 205 T CA -0.119 61.974 62.100 -0.013 0.000 1.011 205 T CB 1.795 70.633 68.868 -0.049 0.000 1.195 205 T HN 1.365 nan 8.240 nan 0.000 0.540 206 S N -1.088 114.459 115.700 -0.255 0.000 2.595 206 S HA 0.865 5.336 4.470 0.001 0.000 0.281 206 S C -0.277 174.014 174.600 -0.515 0.000 1.117 206 S CA -0.786 57.080 58.200 -0.556 0.000 0.873 206 S CB 1.589 64.091 63.200 -1.163 0.000 1.108 206 S HN 1.363 nan 8.310 nan 0.000 0.477 207 G N 0.293 108.774 108.800 -0.532 0.000 2.481 207 G HA2 0.720 4.680 3.960 0.001 0.000 0.315 207 G HA3 0.720 4.680 3.960 0.001 0.000 0.315 207 G C -1.618 172.828 174.900 -0.755 0.000 1.231 207 G CA -0.837 43.965 45.100 -0.497 0.000 0.968 207 G HN 0.510 nan 8.290 nan 0.000 0.482 208 F N -0.166 119.439 119.950 -0.575 0.000 2.508 208 F HA 0.707 5.235 4.527 0.001 0.000 0.325 208 F C -0.634 174.763 175.800 -0.672 0.000 1.090 208 F CA -0.618 57.145 58.000 -0.395 0.000 0.945 208 F CB 2.495 41.302 39.000 -0.321 0.000 1.156 208 F HN 0.231 nan 8.300 nan 0.000 0.463 209 F N 0.691 120.845 119.950 0.341 0.000 2.585 209 F HA 0.252 4.780 4.527 0.001 0.000 0.319 209 F C -0.226 175.775 175.800 0.334 0.000 1.165 209 F CA -0.995 57.165 58.000 0.267 0.000 0.949 209 F CB 1.779 40.860 39.000 0.135 0.000 1.218 209 F HN 0.398 nan 8.300 nan 0.000 0.453 210 E N 3.342 123.785 120.200 0.405 0.000 2.180 210 E HA 0.495 4.846 4.350 0.001 0.000 0.283 210 E C -1.473 175.161 176.600 0.057 0.000 1.061 210 E CA -0.196 56.246 56.400 0.071 0.000 0.861 210 E CB 0.901 30.599 29.700 -0.002 0.000 1.056 210 E HN 0.473 nan 8.360 nan 0.000 0.407 211 V N 6.903 126.813 119.914 -0.007 0.000 2.531 211 V HA 0.304 4.424 4.120 0.001 0.000 0.301 211 V C -2.217 173.861 176.094 -0.028 0.000 1.034 211 V CA -2.087 60.226 62.300 0.023 0.000 0.865 211 V CB 1.707 33.568 31.823 0.064 0.000 0.995 211 V HN 0.791 nan 8.190 nan 0.000 0.424 212 P HA 0.073 nan 4.420 nan 0.000 0.264 212 P C 0.460 177.749 177.300 -0.018 0.000 1.179 212 P CA 0.178 63.263 63.100 -0.026 0.000 0.763 212 P CB 0.539 32.231 31.700 -0.012 0.000 0.806 213 K N 2.253 122.639 120.400 -0.023 0.000 2.283 213 K HA -0.107 4.214 4.320 0.001 0.000 0.202 213 K C 1.450 178.051 176.600 0.001 0.000 1.048 213 K CA 0.983 57.264 56.287 -0.009 0.000 0.948 213 K CB -0.290 32.204 32.500 -0.009 0.000 0.742 213 K HN 0.551 nan 8.250 nan 0.000 0.458 214 N N 0.907 119.607 118.700 -0.001 0.000 2.461 214 N HA -0.072 4.668 4.740 0.001 0.000 0.188 214 N C -0.235 175.277 175.510 0.004 0.000 1.134 214 N CA 0.418 53.469 53.050 0.002 0.000 0.878 214 N CB 0.372 38.859 38.487 0.000 0.000 0.972 214 N HN 0.161 nan 8.380 nan 0.000 0.456 215 E N -0.321 119.881 120.200 0.004 0.000 2.281 215 E HA 0.423 4.774 4.350 0.001 0.000 0.262 215 E C -1.113 175.493 176.600 0.010 0.000 0.933 215 E CA -0.622 55.782 56.400 0.006 0.000 0.809 215 E CB 1.940 31.643 29.700 0.005 0.000 1.242 215 E HN -0.038 nan 8.360 nan 0.000 0.418 216 T N 1.442 116.000 114.554 0.007 0.000 2.807 216 T HA 0.317 4.667 4.350 0.001 0.000 0.279 216 T C -0.760 173.940 174.700 -0.001 0.000 0.993 216 T CA -0.701 61.405 62.100 0.009 0.000 0.970 216 T CB 1.111 69.984 68.868 0.007 0.000 0.950 216 T HN 0.220 nan 8.240 nan 0.000 0.441 217 K N 2.040 122.439 120.400 -0.002 0.000 2.205 217 K HA 0.215 4.536 4.320 0.001 0.000 0.279 217 K C 0.679 177.257 176.600 -0.038 0.000 1.027 217 K CA -0.396 55.868 56.287 -0.037 0.000 0.932 217 K CB 0.788 33.251 32.500 -0.061 0.000 1.032 217 K HN 0.422 nan 8.250 nan 0.000 0.466 218 E N 2.125 122.292 120.200 -0.054 0.000 2.033 218 E HA -0.198 4.153 4.350 0.001 0.000 0.199 218 E C -0.313 176.268 176.600 -0.032 0.000 1.011 218 E CA 1.635 58.012 56.400 -0.039 0.000 0.815 218 E CB -0.091 29.581 29.700 -0.046 0.000 0.755 218 E HN 0.563 nan 8.360 nan 0.000 0.451 219 N N -0.375 118.293 118.700 -0.054 0.000 2.407 219 N HA 0.589 5.329 4.740 0.001 0.000 0.277 219 N C -0.554 174.945 175.510 -0.018 0.000 0.995 219 N CA -0.008 53.024 53.050 -0.029 0.000 0.903 219 N CB 2.106 40.572 38.487 -0.036 0.000 1.218 219 N HN 0.246 nan 8.380 nan 0.000 0.487 220 G N 0.885 109.711 108.800 0.044 0.000 2.359 220 G HA2 0.133 4.093 3.960 0.001 0.000 0.314 220 G HA3 0.133 4.093 3.960 0.001 0.000 0.314 220 G C -1.965 173.006 174.900 0.119 0.000 1.364 220 G CA -0.928 44.231 45.100 0.099 0.000 0.978 220 G HN 0.510 nan 8.290 nan 0.000 0.615 221 I N -0.006 120.667 120.570 0.171 0.000 2.465 221 I HA 0.695 4.866 4.170 0.001 0.000 0.291 221 I C 0.265 176.485 176.117 0.172 0.000 1.014 221 I CA -1.225 60.171 61.300 0.160 0.000 1.093 221 I CB 1.557 39.667 38.000 0.184 0.000 1.267 221 I HN 0.706 nan 8.210 nan 0.000 0.431 222 R N 7.491 128.076 120.500 0.142 0.000 2.347 222 R HA 0.409 4.749 4.340 0.001 0.000 0.304 222 R C -1.446 174.955 176.300 0.169 0.000 1.072 222 R CA -0.019 56.172 56.100 0.152 0.000 0.980 222 R CB 0.412 30.777 30.300 0.107 0.000 0.986 222 R HN 0.624 nan 8.270 nan 0.000 0.448 223 L N 3.146 124.497 121.223 0.212 0.000 2.418 223 L HA 0.302 4.642 4.340 0.001 0.000 0.265 223 L C 0.267 177.237 176.870 0.166 0.000 1.143 223 L CA -0.500 54.465 54.840 0.208 0.000 0.809 223 L CB 1.466 43.679 42.059 0.258 0.000 1.124 223 L HN 0.746 nan 8.230 nan 0.000 0.456 224 S N 0.869 116.656 115.700 0.145 0.000 2.646 224 S HA 0.374 4.844 4.470 0.001 0.000 0.276 224 S C -0.404 174.274 174.600 0.130 0.000 1.222 224 S CA -0.656 57.615 58.200 0.119 0.000 1.014 224 S CB 1.764 65.023 63.200 0.099 0.000 0.991 224 S HN 0.586 nan 8.310 nan 0.000 0.533 225 E N 0.461 120.730 120.200 0.115 0.000 2.314 225 E HA 0.562 4.912 4.350 0.001 0.000 0.272 225 E C -1.227 175.438 176.600 0.110 0.000 0.884 225 E CA -0.724 55.749 56.400 0.121 0.000 0.753 225 E CB 1.208 30.978 29.700 0.116 0.000 1.213 225 E HN 0.538 nan 8.360 nan 0.000 0.432 226 R N 2.203 122.778 120.500 0.126 0.000 2.739 226 R HA 0.422 4.762 4.340 0.001 0.000 0.271 226 R C -1.048 175.323 176.300 0.118 0.000 1.010 226 R CA -1.014 55.167 56.100 0.134 0.000 0.897 226 R CB 2.039 32.457 30.300 0.196 0.000 1.236 226 R HN 0.341 nan 8.270 nan 0.000 0.466 227 K N 1.416 121.862 120.400 0.076 0.000 2.156 227 K HA 0.187 4.508 4.320 0.001 0.000 0.271 227 K C -0.727 175.813 176.600 -0.099 0.000 0.995 227 K CA -0.409 55.869 56.287 -0.015 0.000 0.890 227 K CB 1.787 34.270 32.500 -0.028 0.000 1.073 227 K HN 0.461 nan 8.250 nan 0.000 0.454 228 E N 2.174 122.192 120.200 -0.302 0.000 2.165 228 E HA 0.180 4.530 4.350 0.001 0.000 0.266 228 E C -1.252 175.001 176.600 -0.578 0.000 0.889 228 E CA -0.557 55.508 56.400 -0.559 0.000 0.756 228 E CB 1.341 30.802 29.700 -0.399 0.000 1.131 228 E HN 0.365 nan 8.360 nan 0.000 0.411 229 T N 5.501 119.780 114.554 -0.459 0.000 2.756 229 T HA 0.346 4.697 4.350 0.001 0.000 0.290 229 T C -0.187 174.398 174.700 -0.191 0.000 0.985 229 T CA -0.493 61.453 62.100 -0.257 0.000 0.955 229 T CB 0.310 69.074 68.868 -0.173 0.000 0.930 229 T HN 0.396 nan 8.240 nan 0.000 0.451 230 L N 3.871 125.051 121.223 -0.072 0.000 2.283 230 L HA 0.481 4.822 4.340 0.001 0.000 0.281 230 L C 1.465 178.344 176.870 0.014 0.000 1.033 230 L CA -0.484 54.355 54.840 -0.001 0.000 0.848 230 L CB 0.320 42.431 42.059 0.088 0.000 1.226 230 L HN 0.970 nan 8.230 nan 0.000 0.429 231 G N 3.044 111.844 108.800 -0.000 0.000 3.024 231 G HA2 -0.394 3.566 3.960 0.001 0.000 0.339 231 G HA3 -0.394 3.566 3.960 0.001 0.000 0.339 231 G C 0.521 175.423 174.900 0.003 0.000 1.200 231 G CA 0.680 45.783 45.100 0.006 0.000 0.968 231 G HN 0.809 nan 8.290 nan 0.000 0.593 232 D N 0.279 120.689 120.400 0.017 0.000 2.501 232 D HA 0.413 5.053 4.640 0.001 0.000 0.224 232 D C 0.212 176.529 176.300 0.028 0.000 1.202 232 D CA 0.259 54.270 54.000 0.018 0.000 0.829 232 D CB 0.679 41.493 40.800 0.022 0.000 1.023 232 D HN 0.523 nan 8.370 nan 0.000 0.499 233 V N 0.238 120.173 119.914 0.036 0.000 2.841 233 V HA 0.493 4.614 4.120 0.001 0.000 0.310 233 V C -0.362 175.763 176.094 0.052 0.000 1.090 233 V CA -0.402 61.937 62.300 0.064 0.000 0.930 233 V CB 2.289 34.172 31.823 0.099 0.000 1.014 233 V HN 0.049 nan 8.190 nan 0.000 0.425 234 T N 3.402 117.987 114.554 0.052 0.000 2.886 234 T HA 0.764 5.114 4.350 0.001 0.000 0.292 234 T C -1.061 173.656 174.700 0.029 0.000 1.012 234 T CA -0.570 61.501 62.100 -0.049 0.000 0.982 234 T CB 1.354 70.189 68.868 -0.055 0.000 1.018 234 T HN 1.061 nan 8.240 nan 0.000 0.451 235 H N -0.426 118.659 119.070 0.025 0.000 2.990 235 H HA 0.750 5.307 4.556 0.001 0.000 0.343 235 H C -0.853 174.510 175.328 0.059 0.000 1.270 235 H CA -1.369 54.707 56.048 0.047 0.000 1.118 235 H CB 1.076 30.867 29.762 0.048 0.000 1.861 235 H HN 0.324 nan 8.280 nan 0.000 0.544 236 R N 0.757 121.368 120.500 0.184 0.000 2.457 236 R HA 0.554 4.895 4.340 0.001 0.000 0.284 236 R C -0.330 176.103 176.300 0.222 0.000 1.024 236 R CA -0.790 55.401 56.100 0.151 0.000 1.025 236 R CB 1.187 31.567 30.300 0.133 0.000 1.063 236 R HN 0.730 nan 8.270 nan 0.000 0.493 237 I N -1.052 119.632 120.570 0.189 0.000 2.730 237 I HA 0.490 4.661 4.170 0.001 0.000 0.298 237 I C -1.053 175.159 176.117 0.160 0.000 1.089 237 I CA -1.153 60.264 61.300 0.195 0.000 1.041 237 I CB 1.837 39.986 38.000 0.248 0.000 1.235 237 I HN 0.337 nan 8.210 nan 0.000 0.423 238 L N 4.354 125.659 121.223 0.136 0.000 2.317 238 L HA 0.676 5.017 4.340 0.001 0.000 0.281 238 L C -0.015 176.944 176.870 0.148 0.000 1.024 238 L CA -0.467 54.455 54.840 0.137 0.000 0.810 238 L CB 2.117 44.240 42.059 0.107 0.000 1.240 238 L HN 0.843 nan 8.230 nan 0.000 0.427 239 T N -0.712 113.935 114.554 0.154 0.000 2.916 239 T HA 0.669 5.019 4.350 0.001 0.000 0.292 239 T C -0.550 174.249 174.700 0.164 0.000 1.055 239 T CA -0.772 61.423 62.100 0.159 0.000 1.009 239 T CB 2.218 71.169 68.868 0.138 0.000 1.118 239 T HN 0.148 nan 8.240 nan 0.000 0.497 240 V N 3.541 123.557 119.914 0.170 0.000 2.334 240 V HA 0.315 4.435 4.120 0.001 0.000 0.281 240 V C -1.600 174.574 176.094 0.134 0.000 1.016 240 V CA -1.850 60.555 62.300 0.176 0.000 0.832 240 V CB 1.171 33.122 31.823 0.214 0.000 0.999 240 V HN 0.743 nan 8.190 nan 0.000 0.439 241 P HA -0.155 nan 4.420 nan 0.000 0.216 241 P C 1.507 178.846 177.300 0.065 0.000 1.150 241 P CA 1.387 64.535 63.100 0.080 0.000 0.843 241 P CB 0.136 31.878 31.700 0.070 0.000 0.787 242 I N -4.813 115.795 120.570 0.065 0.000 3.428 242 I HA 0.271 4.441 4.170 0.001 0.000 0.286 242 I C 0.727 176.870 176.117 0.043 0.000 1.287 242 I CA -0.166 61.157 61.300 0.038 0.000 1.396 242 I CB -0.456 37.552 38.000 0.013 0.000 1.062 242 I HN -0.247 nan 8.210 nan 0.000 0.471 243 A N 1.491 124.357 122.820 0.076 0.000 2.304 243 A HA 0.629 4.950 4.320 0.001 0.000 0.301 243 A C -0.356 177.289 177.584 0.101 0.000 1.132 243 A CA -0.301 51.792 52.037 0.094 0.000 0.819 243 A CB 1.020 20.104 19.000 0.140 0.000 1.094 243 A HN 0.556 nan 8.150 nan 0.000 0.492 244 Q N 1.029 120.891 119.800 0.102 0.000 2.315 244 Q HA 0.326 4.666 4.340 0.001 0.000 0.273 244 Q C -1.674 174.412 176.000 0.144 0.000 1.053 244 Q CA -0.797 55.074 55.803 0.113 0.000 0.817 244 Q CB 1.662 30.438 28.738 0.064 0.000 1.326 244 Q HN 0.745 nan 8.270 nan 0.000 0.423 245 D N 3.048 123.574 120.400 0.210 0.000 2.458 245 D HA 0.014 4.655 4.640 0.001 0.000 0.243 245 D C -0.629 175.700 176.300 0.048 0.000 1.146 245 D CA 0.623 54.771 54.000 0.247 0.000 0.877 245 D CB 0.766 41.808 40.800 0.402 0.000 1.176 245 D HN 0.336 nan 8.370 nan 0.000 0.461 246 Q N 1.664 121.500 119.800 0.060 0.000 2.441 246 Q HA 0.179 4.520 4.340 0.001 0.000 0.234 246 Q C 1.021 176.895 176.000 -0.211 0.000 1.078 246 Q CA -0.454 55.328 55.803 -0.036 0.000 0.907 246 Q CB 1.139 29.906 28.738 0.047 0.000 1.269 246 Q HN 0.245 nan 8.270 nan 0.000 0.502 247 V N 2.294 121.937 119.914 -0.452 0.000 2.546 247 V HA -0.269 3.852 4.120 0.001 0.000 0.254 247 V C 2.047 177.969 176.094 -0.287 0.000 1.076 247 V CA 2.305 64.149 62.300 -0.761 0.000 1.087 247 V CB -0.691 30.824 31.823 -0.513 0.000 0.674 247 V HN 1.039 nan 8.190 nan 0.000 0.470 248 G N -0.617 108.112 108.800 -0.117 0.000 2.479 248 G HA2 -0.224 3.737 3.960 0.001 0.000 0.220 248 G HA3 -0.224 3.737 3.960 0.001 0.000 0.220 248 G C 1.328 176.275 174.900 0.077 0.000 1.115 248 G CA 0.767 45.861 45.100 -0.009 0.000 0.757 248 G HN 0.433 nan 8.290 nan 0.000 0.560 249 M N -0.434 119.245 119.600 0.131 0.000 2.509 249 M HA 0.292 4.772 4.480 0.001 0.000 0.250 249 M C 0.054 176.626 176.300 0.452 0.000 1.132 249 M CA -0.717 54.763 55.300 0.301 0.000 1.080 249 M CB -0.519 32.313 32.600 0.386 0.000 1.408 249 M HN 0.034 nan 8.290 nan 0.000 0.484 250 Y N 0.846 121.230 120.300 0.141 0.000 2.683 250 Y HA -0.100 4.450 4.550 0.001 0.000 0.340 250 Y C 0.385 176.384 175.900 0.166 0.000 1.245 250 Y CA -0.932 57.203 58.100 0.059 0.000 1.485 250 Y CB -0.461 38.038 38.460 0.065 0.000 1.328 250 Y HN 0.128 nan 8.280 nan 0.000 0.603 251 Y N 4.200 124.629 120.300 0.215 0.000 2.650 251 Y HA 0.074 4.625 4.550 0.001 0.000 0.342 251 Y C 0.244 176.335 175.900 0.318 0.000 1.110 251 Y CA -0.275 57.948 58.100 0.204 0.000 1.438 251 Y CB 0.073 38.567 38.460 0.058 0.000 1.181 251 Y HN 0.561 nan 8.280 nan 0.000 0.526 252 Q N 6.757 126.311 119.800 -0.410 0.000 2.360 252 Q HA 0.164 4.504 4.340 0.001 0.000 0.254 252 Q C -0.621 174.934 176.000 -0.741 0.000 0.975 252 Q CA -0.720 54.810 55.803 -0.454 0.000 0.912 252 Q CB 0.765 29.380 28.738 -0.206 0.000 1.212 252 Q HN 0.840 nan 8.270 nan 0.000 0.452 253 Q N 5.053 124.483 119.800 -0.617 0.000 2.300 253 Q HA 0.128 4.468 4.340 0.001 0.000 0.280 253 Q C -2.056 173.893 176.000 -0.084 0.000 1.033 253 Q CA -1.468 54.219 55.803 -0.194 0.000 0.903 253 Q CB 0.564 29.440 28.738 0.229 0.000 1.195 253 Q HN 0.400 nan 8.270 nan 0.000 0.386 254 P HA -0.095 nan 4.420 nan 0.000 0.247 254 P C 0.070 177.373 177.300 0.006 0.000 1.141 254 P CA 1.711 64.822 63.100 0.017 0.000 0.858 254 P CB -0.174 31.564 31.700 0.064 0.000 0.804 255 G N 1.652 110.438 108.800 -0.024 0.000 2.176 255 G HA2 -0.184 3.777 3.960 0.001 0.000 0.232 255 G HA3 -0.184 3.777 3.960 0.001 0.000 0.232 255 G C 0.079 174.952 174.900 -0.045 0.000 0.986 255 G CA -0.468 44.616 45.100 -0.026 0.000 0.643 255 G HN 0.468 nan 8.290 nan 0.000 0.522 256 Q N 0.732 120.490 119.800 -0.070 0.000 2.214 256 Q HA 0.447 4.788 4.340 0.001 0.000 0.251 256 Q C 0.753 176.663 176.000 -0.151 0.000 0.936 256 Q CA -0.522 55.214 55.803 -0.112 0.000 0.894 256 Q CB 1.225 29.874 28.738 -0.149 0.000 1.252 256 Q HN 0.731 nan 8.270 nan 0.000 0.448 257 Q N 0.776 120.481 119.800 -0.159 0.000 2.443 257 Q HA 0.167 4.507 4.340 0.001 0.000 0.232 257 Q C -0.660 175.185 176.000 -0.257 0.000 1.026 257 Q CA -0.451 55.252 55.803 -0.167 0.000 0.924 257 Q CB 0.388 29.046 28.738 -0.132 0.000 1.256 257 Q HN 0.367 nan 8.270 nan 0.000 0.519 258 L N 1.349 122.449 121.223 -0.205 0.000 2.490 258 L HA 0.178 4.518 4.340 0.001 0.000 0.274 258 L C 1.030 177.737 176.870 -0.273 0.000 1.201 258 L CA 1.761 56.475 54.840 -0.210 0.000 0.869 258 L CB 0.205 42.208 42.059 -0.094 0.000 1.123 258 L HN 0.977 nan 8.230 nan 0.000 0.484 259 A N 1.758 124.317 122.820 -0.435 0.000 3.028 259 A HA -0.163 4.157 4.320 0.001 0.000 0.248 259 A C 0.571 177.625 177.584 -0.883 0.000 1.316 259 A CA 1.087 52.820 52.037 -0.506 0.000 1.003 259 A CB -2.427 16.627 19.000 0.091 0.000 1.148 259 A HN 0.618 nan 8.150 nan 0.000 0.828 260 T N 0.415 114.284 114.554 -1.141 0.000 2.921 260 T HA 0.599 4.950 4.350 0.001 0.000 0.297 260 T C -0.744 173.455 174.700 -0.835 0.000 1.013 260 T CA -0.322 61.350 62.100 -0.714 0.000 0.990 260 T CB 1.265 69.936 68.868 -0.327 0.000 1.023 260 T HN 0.593 nan 8.240 nan 0.000 0.447 261 W N 2.729 123.976 121.300 -0.090 0.000 3.022 261 W HA 0.571 5.232 4.660 0.001 0.000 0.335 261 W C -1.072 175.466 176.519 0.032 0.000 1.133 261 W CA -1.056 56.303 57.345 0.022 0.000 1.219 261 W CB 1.449 30.919 29.460 0.017 0.000 1.409 261 W HN 0.396 nan 8.180 nan 0.000 0.507 262 I N 2.973 123.734 120.570 0.318 0.000 2.354 262 I HA 0.147 4.317 4.170 0.001 0.000 0.286 262 I C 0.194 176.328 176.117 0.029 0.000 1.007 262 I CA -0.967 60.409 61.300 0.127 0.000 1.167 262 I CB 1.446 39.470 38.000 0.040 0.000 1.320 262 I HN -0.102 nan 8.210 nan 0.000 0.458 263 V N 8.929 128.808 119.914 -0.059 0.000 2.450 263 V HA 0.056 4.176 4.120 0.001 0.000 0.281 263 V C -1.904 173.902 176.094 -0.479 0.000 1.019 263 V CA -0.985 61.093 62.300 -0.371 0.000 1.062 263 V CB -0.127 31.604 31.823 -0.153 0.000 0.979 263 V HN 0.565 nan 8.190 nan 0.000 0.477 264 P HA 0.178 nan 4.420 nan 0.000 0.271 264 P C -2.489 174.605 177.300 -0.344 0.000 1.233 264 P CA -1.157 61.682 63.100 -0.436 0.000 0.789 264 P CB -0.194 31.243 31.700 -0.438 0.000 0.951 265 P HA 0.037 nan 4.420 nan 0.000 0.272 265 P C 0.680 177.842 177.300 -0.230 0.000 1.223 265 P CA 0.606 63.574 63.100 -0.221 0.000 0.784 265 P CB 0.159 31.768 31.700 -0.151 0.000 0.923 266 G N 0.662 109.308 108.800 -0.256 0.000 2.168 266 G HA2 -0.221 3.740 3.960 0.001 0.000 0.257 266 G HA3 -0.221 3.740 3.960 0.001 0.000 0.257 266 G C -0.037 174.731 174.900 -0.220 0.000 0.997 266 G CA 0.060 45.036 45.100 -0.207 0.000 0.708 266 G HN 0.673 nan 8.290 nan 0.000 0.520 267 Q N -1.645 117.913 119.800 -0.404 0.000 2.528 267 Q HA 0.731 5.072 4.340 0.001 0.000 0.289 267 Q C -1.241 174.381 176.000 -0.630 0.000 1.091 267 Q CA -0.933 54.674 55.803 -0.326 0.000 0.797 267 Q CB 1.804 30.393 28.738 -0.248 0.000 1.466 267 Q HN 0.281 nan 8.270 nan 0.000 0.436 268 Y N -0.335 119.963 120.300 -0.003 0.000 2.576 268 Y HA 0.521 5.072 4.550 0.001 0.000 0.346 268 Y C -1.094 174.893 175.900 0.144 0.000 1.018 268 Y CA -0.908 57.211 58.100 0.031 0.000 1.050 268 Y CB 1.631 40.043 38.460 -0.080 0.000 1.280 268 Y HN 0.541 nan 8.280 nan 0.000 0.474 269 F N 4.022 124.039 119.950 0.111 0.000 2.402 269 F HA 0.572 5.100 4.527 0.001 0.000 0.355 269 F C -0.996 174.708 175.800 -0.159 0.000 1.123 269 F CA -0.889 57.061 58.000 -0.083 0.000 1.021 269 F CB 0.652 39.594 39.000 -0.096 0.000 1.160 269 F HN 0.255 nan 8.300 nan 0.000 0.451 270 M N 7.465 126.690 119.600 -0.625 0.000 2.268 270 M HA 0.477 4.957 4.480 0.001 0.000 0.344 270 M C -0.872 175.148 176.300 -0.467 0.000 1.106 270 M CA -0.257 54.810 55.300 -0.387 0.000 1.010 270 M CB 1.839 34.269 32.600 -0.282 0.000 1.649 270 M HN 0.591 nan 8.290 nan 0.000 0.443 271 M N 1.045 120.528 119.600 -0.196 0.000 2.457 271 M HA 0.559 5.040 4.480 0.001 0.000 0.300 271 M C 0.272 176.540 176.300 -0.053 0.000 1.141 271 M CA -0.689 54.516 55.300 -0.159 0.000 0.901 271 M CB 2.737 35.279 32.600 -0.096 0.000 1.687 271 M HN 0.823 nan 8.290 nan 0.000 0.449 272 G N 0.493 109.273 108.800 -0.034 0.000 2.444 272 G HA2 0.242 4.203 3.960 0.001 0.000 0.268 272 G HA3 0.242 4.203 3.960 0.001 0.000 0.268 272 G C -0.035 174.869 174.900 0.008 0.000 1.203 272 G CA -0.412 44.684 45.100 -0.006 0.000 0.835 272 G HN 0.762 nan 8.290 nan 0.000 0.543 273 D N -0.061 120.340 120.400 0.002 0.000 2.224 273 D HA -0.089 4.552 4.640 0.001 0.000 0.205 273 D C 0.909 177.241 176.300 0.052 0.000 0.965 273 D CA 0.716 54.748 54.000 0.052 0.000 0.852 273 D CB 0.190 41.016 40.800 0.043 0.000 0.947 273 D HN 0.307 nan 8.370 nan 0.000 0.494 274 N N 0.882 119.577 118.700 -0.009 0.000 2.807 274 N HA 0.058 4.799 4.740 0.001 0.000 0.259 274 N C 0.775 176.318 175.510 0.055 0.000 1.149 274 N CA -0.036 53.006 53.050 -0.013 0.000 1.042 274 N CB 0.342 38.748 38.487 -0.135 0.000 1.367 274 N HN -0.170 nan 8.380 nan 0.000 0.516 275 R N 0.568 121.133 120.500 0.108 0.000 2.189 275 R HA 0.052 4.393 4.340 0.001 0.000 0.223 275 R C 0.328 176.729 176.300 0.168 0.000 1.092 275 R CA 1.055 57.235 56.100 0.135 0.000 0.989 275 R CB 0.329 30.747 30.300 0.196 0.000 0.876 275 R HN 0.430 nan 8.270 nan 0.000 0.457 276 D N -0.785 119.723 120.400 0.180 0.000 2.349 276 D HA 0.079 4.719 4.640 0.001 0.000 0.214 276 D C -0.210 176.198 176.300 0.179 0.000 1.063 276 D CA 0.325 54.447 54.000 0.203 0.000 0.847 276 D CB 0.363 41.289 40.800 0.211 0.000 0.933 276 D HN 0.112 nan 8.370 nan 0.000 0.513 277 N N 0.428 119.214 118.700 0.144 0.000 2.610 277 N HA 0.028 4.769 4.740 0.001 0.000 0.307 277 N C -1.033 174.513 175.510 0.060 0.000 1.813 277 N CA 0.043 53.167 53.050 0.124 0.000 0.901 277 N CB 1.406 40.010 38.487 0.195 0.000 1.354 277 N HN -0.154 nan 8.380 nan 0.000 0.491 278 S N 0.140 115.877 115.700 0.061 0.000 2.736 278 S HA 0.588 5.059 4.470 0.001 0.000 0.285 278 S C -0.920 173.722 174.600 0.070 0.000 1.163 278 S CA -0.477 57.750 58.200 0.045 0.000 1.025 278 S CB 1.015 64.237 63.200 0.036 0.000 1.030 278 S HN 0.246 nan 8.310 nan 0.000 0.486 279 A N 4.527 127.395 122.820 0.080 0.000 2.437 279 A HA 0.588 4.908 4.320 0.001 0.000 0.303 279 A C 0.063 177.881 177.584 0.391 0.000 1.324 279 A CA -0.166 51.970 52.037 0.165 0.000 0.983 279 A CB -0.553 18.557 19.000 0.183 0.000 1.142 279 A HN 0.931 nan 8.150 nan 0.000 0.541 280 D N 0.465 120.896 120.400 0.052 0.000 2.904 280 D HA 0.345 4.986 4.640 0.001 0.000 0.290 280 D C 0.952 176.232 176.300 -1.700 0.000 1.180 280 D CA 0.088 53.788 54.000 -0.500 0.000 1.065 280 D CB -0.175 40.451 40.800 -0.290 0.000 1.386 280 D HN 0.061 nan 8.370 nan 0.000 0.599 281 S N -0.996 113.524 115.700 -1.966 0.000 2.402 281 S HA -0.192 4.279 4.470 0.001 0.000 0.233 281 S C 1.721 175.329 174.600 -1.652 0.000 1.030 281 S CA 1.313 58.181 58.200 -2.220 0.000 1.003 281 S CB -0.508 61.082 63.200 -2.683 0.000 0.813 281 S HN 0.360 nan 8.310 nan 0.000 0.477 282 R N -0.256 119.436 120.500 -1.345 0.000 2.133 282 R HA -0.174 4.166 4.340 0.001 0.000 0.247 282 R C 1.679 177.459 176.300 -0.866 0.000 1.151 282 R CA 1.906 57.331 56.100 -1.126 0.000 0.971 282 R CB -0.422 29.146 30.300 -1.219 0.000 0.866 282 R HN 0.536 nan 8.270 nan 0.000 0.447 283 Y N -1.665 118.394 120.300 -0.402 0.000 2.503 283 Y HA 0.019 4.569 4.550 0.001 0.000 0.277 283 Y C 1.774 177.691 175.900 0.029 0.000 1.102 283 Y CA 0.115 58.189 58.100 -0.043 0.000 1.261 283 Y CB 0.307 38.806 38.460 0.064 0.000 1.096 283 Y HN 0.252 nan 8.280 nan 0.000 0.546 284 W N -1.031 120.258 121.300 -0.017 0.000 2.518 284 W HA 0.669 5.330 4.660 0.001 0.000 0.352 284 W C 0.298 176.479 176.519 -0.563 0.000 0.952 284 W CA 0.017 57.270 57.345 -0.153 0.000 1.624 284 W CB -0.102 29.329 29.460 -0.047 0.000 1.135 284 W HN 0.132 nan 8.180 nan 0.000 0.540 285 G N 2.246 110.533 108.800 -0.855 0.000 2.548 285 G HA2 -0.193 3.767 3.960 0.001 0.000 0.208 285 G HA3 -0.193 3.767 3.960 0.001 0.000 0.208 285 G C -0.977 173.384 174.900 -0.898 0.000 1.308 285 G CA -0.699 43.601 45.100 -1.332 0.000 0.924 285 G HN 0.105 nan 8.290 nan 0.000 0.540 286 F N -0.707 119.068 119.950 -0.291 0.000 2.370 286 F HA 0.605 5.132 4.527 0.001 0.000 0.319 286 F C 0.991 176.765 175.800 -0.043 0.000 1.129 286 F CA -0.687 57.224 58.000 -0.147 0.000 1.109 286 F CB 1.608 40.567 39.000 -0.068 0.000 1.262 286 F HN 0.272 nan 8.300 nan 0.000 0.534 287 V N 2.499 122.512 119.914 0.165 0.000 2.334 287 V HA 0.310 4.431 4.120 0.001 0.000 0.281 287 V C -2.315 173.848 176.094 0.116 0.000 1.016 287 V CA -2.155 60.172 62.300 0.045 0.000 0.832 287 V CB 1.181 32.849 31.823 -0.258 0.000 0.999 287 V HN 0.469 nan 8.190 nan 0.000 0.439 288 P HA 0.066 nan 4.420 nan 0.000 0.267 288 P C 0.888 178.263 177.300 0.125 0.000 1.200 288 P CA 0.048 63.197 63.100 0.082 0.000 0.772 288 P CB 0.917 32.641 31.700 0.039 0.000 0.855 289 E N 3.877 124.175 120.200 0.162 0.000 2.086 289 E HA -0.293 4.058 4.350 0.001 0.000 0.200 289 E C 1.789 178.433 176.600 0.075 0.000 1.012 289 E CA 2.340 58.839 56.400 0.164 0.000 0.812 289 E CB -0.923 28.875 29.700 0.162 0.000 0.743 289 E HN 0.439 nan 8.360 nan 0.000 0.453 290 A N 0.439 123.299 122.820 0.066 0.000 2.024 290 A HA -0.212 4.109 4.320 0.001 0.000 0.220 290 A C 1.919 179.548 177.584 0.074 0.000 1.164 290 A CA 1.675 53.747 52.037 0.059 0.000 0.643 290 A CB -0.707 18.319 19.000 0.043 0.000 0.806 290 A HN 0.436 nan 8.150 nan 0.000 0.451 291 N N -0.403 118.347 118.700 0.083 0.000 2.494 291 N HA 0.066 4.807 4.740 0.001 0.000 0.182 291 N C -0.284 175.332 175.510 0.177 0.000 1.076 291 N CA -0.003 53.115 53.050 0.113 0.000 0.908 291 N CB -0.044 38.512 38.487 0.115 0.000 0.967 291 N HN 0.428 nan 8.380 nan 0.000 0.449 292 L N 1.780 123.100 121.223 0.162 0.000 2.433 292 L HA 0.056 4.396 4.340 0.001 0.000 0.275 292 L C 1.416 178.478 176.870 0.320 0.000 1.128 292 L CA -0.402 54.589 54.840 0.251 0.000 0.875 292 L CB 1.139 43.271 42.059 0.122 0.000 1.171 292 L HN -0.110 nan 8.230 nan 0.000 0.463 293 V N 2.975 123.037 119.914 0.247 0.000 2.374 293 V HA 0.268 4.388 4.120 0.001 0.000 0.241 293 V C 1.087 177.178 176.094 -0.004 0.000 1.034 293 V CA 1.347 63.728 62.300 0.135 0.000 1.037 293 V CB -0.006 31.857 31.823 0.066 0.000 0.682 293 V HN 1.007 nan 8.190 nan 0.000 0.463 294 G N -0.801 107.850 108.800 -0.249 0.000 2.342 294 G HA2 0.425 4.385 3.960 0.001 0.000 0.297 294 G HA3 0.425 4.385 3.960 0.001 0.000 0.297 294 G C -1.481 172.965 174.900 -0.757 0.000 1.313 294 G CA -0.824 43.689 45.100 -0.979 0.000 0.830 294 G HN 0.148 nan 8.290 nan 0.000 0.506 295 R N 0.024 120.071 120.500 -0.754 0.000 2.312 295 R HA 0.666 5.006 4.340 0.001 0.000 0.311 295 R C 0.228 176.425 176.300 -0.171 0.000 1.004 295 R CA -0.130 55.773 56.100 -0.327 0.000 0.902 295 R CB 1.214 31.374 30.300 -0.233 0.000 1.073 295 R HN 0.874 nan 8.270 nan 0.000 0.457 296 A N 2.962 125.724 122.820 -0.098 0.000 2.396 296 A HA 0.192 4.512 4.320 0.001 0.000 0.279 296 A C 0.810 178.381 177.584 -0.022 0.000 1.165 296 A CA -0.185 51.826 52.037 -0.044 0.000 0.824 296 A CB 0.385 19.355 19.000 -0.050 0.000 1.100 296 A HN 0.957 nan 8.150 nan 0.000 0.516 297 T N -0.853 113.709 114.554 0.012 0.000 2.971 297 T HA 0.587 4.938 4.350 0.001 0.000 0.252 297 T C 0.447 175.137 174.700 -0.016 0.000 1.022 297 T CA 0.645 62.749 62.100 0.006 0.000 0.980 297 T CB 0.129 69.028 68.868 0.053 0.000 1.044 297 T HN 1.678 nan 8.240 nan 0.000 0.501 298 A N 0.624 123.447 122.820 0.004 0.000 2.612 298 A HA 0.724 5.045 4.320 0.001 0.000 0.293 298 A C -1.636 175.978 177.584 0.049 0.000 1.075 298 A CA -0.993 51.039 52.037 -0.008 0.000 0.680 298 A CB 0.933 19.917 19.000 -0.028 0.000 1.279 298 A HN 0.350 nan 8.150 nan 0.000 0.411 299 I N 1.632 122.236 120.570 0.056 0.000 2.304 299 I HA 0.176 4.347 4.170 0.001 0.000 0.291 299 I C 0.679 176.910 176.117 0.189 0.000 1.018 299 I CA -0.186 61.185 61.300 0.119 0.000 1.260 299 I CB 1.360 39.402 38.000 0.071 0.000 1.390 299 I HN 0.954 nan 8.210 nan 0.000 0.475 300 W N 8.133 129.442 121.300 0.015 0.000 2.494 300 W HA 0.194 4.854 4.660 0.001 0.000 0.286 300 W C 0.037 176.524 176.519 -0.053 0.000 1.218 300 W CA 0.506 57.840 57.345 -0.017 0.000 1.313 300 W CB 0.295 29.765 29.460 0.017 0.000 1.105 300 W HN 0.396 nan 8.180 nan 0.000 0.561 301 M N 0.209 119.761 119.600 -0.080 0.000 2.682 301 M HA 0.418 4.899 4.480 0.001 0.000 0.272 301 M C -1.607 174.541 176.300 -0.253 0.000 1.232 301 M CA -0.636 54.429 55.300 -0.392 0.000 0.849 301 M CB 1.702 33.773 32.600 -0.882 0.000 1.695 301 M HN -0.284 nan 8.290 nan 0.000 0.481 302 S N 1.426 116.834 115.700 -0.488 0.000 2.546 302 S HA 0.885 5.355 4.470 0.001 0.000 0.272 302 S C -2.098 172.148 174.600 -0.590 0.000 1.140 302 S CA -0.454 57.555 58.200 -0.319 0.000 0.920 302 S CB 0.745 63.872 63.200 -0.121 0.000 1.083 302 S HN 0.487 nan 8.310 nan 0.000 0.476 303 F N 1.823 121.821 119.950 0.080 0.000 2.540 303 F HA 0.375 4.902 4.527 0.001 0.000 0.317 303 F C 0.314 176.142 175.800 0.047 0.000 1.104 303 F CA -0.920 57.115 58.000 0.058 0.000 0.913 303 F CB 1.365 40.417 39.000 0.087 0.000 1.170 303 F HN 0.424 nan 8.300 nan 0.000 0.450 304 D N 3.922 124.451 120.400 0.216 0.000 2.363 304 D HA 0.156 4.797 4.640 0.001 0.000 0.263 304 D C -0.423 175.959 176.300 0.137 0.000 1.258 304 D CA 0.507 54.593 54.000 0.144 0.000 0.907 304 D CB 0.445 41.317 40.800 0.120 0.000 1.107 304 D HN 0.691 nan 8.370 nan 0.000 0.495 305 K N -0.248 120.200 120.400 0.081 0.000 2.597 305 K HA 0.600 4.920 4.320 0.001 0.000 0.282 305 K C -1.044 175.536 176.600 -0.032 0.000 0.975 305 K CA -0.973 55.335 56.287 0.035 0.000 0.867 305 K CB 0.531 33.050 32.500 0.031 0.000 1.465 305 K HN 0.203 nan 8.250 nan 0.000 0.417 306 Q N 1.105 120.868 119.800 -0.062 0.000 2.215 306 Q HA 0.273 4.614 4.340 0.001 0.000 0.256 306 Q C -0.627 175.302 176.000 -0.119 0.000 0.972 306 Q CA -0.636 55.101 55.803 -0.109 0.000 0.889 306 Q CB 1.029 nan 28.738 nan 0.000 1.281 306 Q HN 0.741 nan 8.270 nan 0.000 0.456 307 E N 0.183 120.310 120.200 -0.122 0.000 2.603 307 E HA 0.283 4.633 4.350 0.001 0.000 0.242 307 E C 0.547 177.063 176.600 -0.140 0.000 1.083 307 E CA 1.376 57.697 56.400 -0.131 0.000 0.950 307 E CB -0.616 29.017 29.700 -0.112 0.000 0.952 307 E HN 1.276 nan 8.360 nan 0.000 0.498 308 G N 1.988 110.678 108.800 -0.184 0.000 2.215 308 G HA2 -0.078 3.883 3.960 0.001 0.000 0.198 308 G HA3 -0.078 3.883 3.960 0.001 0.000 0.198 308 G C -0.100 174.666 174.900 -0.225 0.000 1.047 308 G CA 0.050 45.031 45.100 -0.199 0.000 0.747 308 G HN 0.816 nan 8.290 nan 0.000 0.495 309 E N -1.754 118.261 120.200 -0.308 0.000 2.415 309 E HA 0.712 5.062 4.350 0.001 0.000 0.271 309 E C -0.481 175.843 176.600 -0.459 0.000 1.094 309 E CA -0.489 55.740 56.400 -0.284 0.000 0.881 309 E CB 0.577 30.238 29.700 -0.066 0.000 1.581 309 E HN 0.903 nan 8.360 nan 0.000 0.460 310 W N 0.194 121.473 121.300 -0.035 0.000 2.225 310 W HA 0.643 5.304 4.660 0.001 0.000 0.377 310 W C -2.029 174.474 176.519 -0.028 0.000 1.418 310 W CA -1.076 56.240 57.345 -0.048 0.000 1.562 310 W CB 0.817 30.245 29.460 -0.053 0.000 1.297 310 W HN 0.442 nan 8.180 nan 0.000 0.686 311 P HA 0.260 nan 4.420 nan 0.000 0.296 311 P C 0.093 177.484 177.300 0.151 0.000 1.310 311 P CA -0.336 62.861 63.100 0.161 0.000 0.900 311 P CB 2.083 33.882 31.700 0.164 0.000 1.111 312 T N 0.974 115.604 114.554 0.127 0.000 2.502 312 T HA 0.022 4.372 4.350 0.001 0.000 0.258 312 T C 1.085 175.850 174.700 0.109 0.000 1.146 312 T CA 2.264 64.427 62.100 0.105 0.000 1.208 312 T CB -0.651 68.276 68.868 0.098 0.000 0.864 312 T HN 0.730 nan 8.240 nan 0.000 0.402 313 G N -0.433 108.444 108.800 0.128 0.000 2.896 313 G HA2 0.547 4.508 3.960 0.001 0.000 0.247 313 G HA3 0.547 4.508 3.960 0.001 0.000 0.247 313 G C -1.703 173.302 174.900 0.174 0.000 1.187 313 G CA -0.644 44.538 45.100 0.137 0.000 0.837 313 G HN 0.227 nan 8.290 nan 0.000 0.559 314 L N -0.831 120.452 121.223 0.100 0.000 2.391 314 L HA 0.738 5.078 4.340 0.001 0.000 0.266 314 L C 0.429 177.291 176.870 -0.013 0.000 1.035 314 L CA -0.912 53.939 54.840 0.018 0.000 0.877 314 L CB 0.970 42.993 42.059 -0.061 0.000 1.504 314 L HN 0.577 nan 8.230 nan 0.000 0.503 315 R N -0.014 120.438 120.500 -0.080 0.000 2.640 315 R HA 0.321 4.661 4.340 0.001 0.000 0.240 315 R C 0.440 176.699 176.300 -0.069 0.000 1.519 315 R CA -0.120 55.953 56.100 -0.045 0.000 1.570 315 R CB 0.138 30.429 30.300 -0.015 0.000 1.446 315 R HN 0.455 nan 8.270 nan 0.000 0.738 316 L N 0.348 121.530 121.223 -0.069 0.000 2.127 316 L HA -0.210 4.131 4.340 0.001 0.000 0.211 316 L C 2.470 179.325 176.870 -0.025 0.000 1.089 316 L CA 1.906 56.708 54.840 -0.063 0.000 0.757 316 L CB -0.425 41.604 42.059 -0.050 0.000 0.899 316 L HN 0.461 nan 8.230 nan 0.000 0.434 317 S N 0.157 115.851 115.700 -0.009 0.000 2.440 317 S HA -0.234 4.236 4.470 0.001 0.000 0.240 317 S C 2.027 176.644 174.600 0.028 0.000 1.014 317 S CA 1.122 59.328 58.200 0.009 0.000 0.980 317 S CB -0.339 62.867 63.200 0.010 0.000 0.775 317 S HN 0.465 nan 8.310 nan 0.000 0.499 318 R N 0.139 120.653 120.500 0.022 0.000 2.210 318 R HA 0.345 4.685 4.340 0.001 0.000 0.203 318 R C 0.349 176.680 176.300 0.051 0.000 1.010 318 R CA 0.214 56.342 56.100 0.047 0.000 1.008 318 R CB -0.268 30.050 30.300 0.030 0.000 0.923 318 R HN 0.454 nan 8.270 nan 0.000 0.469 319 I N 1.438 122.022 120.570 0.023 0.000 2.821 319 I HA -0.076 4.094 4.170 0.001 0.000 0.294 319 I C 1.011 177.166 176.117 0.063 0.000 1.210 319 I CA 0.829 62.152 61.300 0.039 0.000 1.430 319 I CB 0.256 38.269 38.000 0.023 0.000 1.356 319 I HN 0.349 nan 8.210 nan 0.000 0.563 320 G N 4.061 112.897 108.800 0.061 0.000 2.302 320 G HA2 0.219 4.180 3.960 0.001 0.000 0.264 320 G HA3 0.219 4.180 3.960 0.001 0.000 0.264 320 G C -0.305 174.592 174.900 -0.006 0.000 1.335 320 G CA -0.492 44.638 45.100 0.051 0.000 0.982 320 G HN 0.863 nan 8.290 nan 0.000 0.473 321 G N -0.856 107.916 108.800 -0.046 0.000 2.664 321 G HA2 0.496 4.456 3.960 0.001 0.000 0.242 321 G HA3 0.496 4.456 3.960 0.001 0.000 0.242 321 G C 0.066 174.615 174.900 -0.585 0.000 1.225 321 G CA -0.276 44.688 45.100 -0.226 0.000 0.849 321 G HN 0.741 nan 8.290 nan 0.000 0.581 322 I N 1.053 121.339 120.570 -0.475 0.000 2.353 322 I HA 0.332 4.503 4.170 0.001 0.000 0.293 322 I C -0.073 175.756 176.117 -0.479 0.000 0.992 322 I CA -0.561 60.494 61.300 -0.410 0.000 1.268 322 I CB 1.243 39.152 38.000 -0.151 0.000 1.387 322 I HN 0.560 nan 8.210 nan 0.000 0.478 323 H N 0.000 119.094 119.070 0.040 0.000 2.539 323 H HA 0.000 4.556 4.556 0.001 0.000 0.296 323 H CA 0.000 56.077 56.048 0.048 0.000 1.023 323 H CB 0.000 29.788 29.762 0.043 0.000 1.292 323 H HN 0.000 nan 8.280 nan 0.000 0.496