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 1o9r_1_F DATA FIRST_RESID 1 DATA SEQUENCE MKTHKTKNDL PSNAKSTVIG ILNESLASVI DLALVTKQAH WNLKGPQFIA DATA SEQUENCE VHELLDTFRT QLDNHGDTIA ERVVQLGGTA LGSLQAVSST TKLKAYPTDI DATA SEQUENCE YKIHDHLDAL IERYGEVANM IRKAIDDSDE AGDPTTADIF TAASRDLDKS DATA SEQUENCE LWFLEAHVQE KS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.278 176.300 -0.036 0.000 1.140 1 M CA 0.000 55.300 55.300 -0.001 0.000 0.988 1 M CB 0.000 32.605 32.600 0.009 0.000 1.302 2 K N -0.216 120.136 120.400 -0.080 0.000 2.508 2 K HA 0.685 5.005 4.320 0.000 0.000 0.260 2 K C -1.067 175.257 176.600 -0.461 0.000 0.949 2 K CA -0.599 55.584 56.287 -0.173 0.000 0.834 2 K CB 2.549 34.986 32.500 -0.104 0.000 1.365 2 K HN 0.684 nan 8.250 nan 0.000 0.437 3 T N 1.218 115.552 114.554 -0.367 0.000 2.926 3 T HA 0.120 4.470 4.350 0.000 0.000 0.307 3 T C -0.663 173.726 174.700 -0.518 0.000 1.059 3 T CA -0.085 61.772 62.100 -0.405 0.000 1.122 3 T CB 0.079 68.846 68.868 -0.169 0.000 0.972 3 T HN 0.543 nan 8.240 nan 0.000 0.545 4 H N 3.408 122.479 119.070 0.000 0.000 2.495 4 H HA 0.373 4.929 4.556 -0.000 0.000 0.348 4 H C 0.008 175.335 175.328 -0.001 0.000 1.113 4 H CA -0.819 55.229 56.048 -0.001 0.000 1.195 4 H CB 1.232 30.993 29.762 -0.002 0.000 1.521 4 H HN 0.576 nan 8.280 nan 0.000 0.509 5 K N 1.569 122.033 120.400 0.108 0.000 2.322 5 K HA 0.246 4.566 4.320 0.000 0.000 0.283 5 K C 0.245 176.878 176.600 0.056 0.000 1.042 5 K CA 0.066 56.388 56.287 0.059 0.000 0.958 5 K CB 0.948 33.472 32.500 0.040 0.000 0.984 5 K HN 0.503 nan 8.250 nan 0.000 0.473 6 T N 0.929 115.507 114.554 0.038 0.000 2.900 6 T HA 0.198 4.548 4.350 0.000 0.000 0.303 6 T C 0.369 175.080 174.700 0.017 0.000 1.142 6 T CA -0.819 61.298 62.100 0.028 0.000 1.007 6 T CB 1.024 69.911 68.868 0.031 0.000 1.156 6 T HN 0.416 nan 8.240 nan 0.000 0.490 7 K N 1.986 122.393 120.400 0.012 0.000 2.366 7 K HA 0.024 4.344 4.320 0.000 0.000 0.198 7 K C 0.804 177.409 176.600 0.007 0.000 1.044 7 K CA 0.168 56.459 56.287 0.008 0.000 0.973 7 K CB -0.596 31.907 32.500 0.005 0.000 0.767 7 K HN 0.628 nan 8.250 nan 0.000 0.475 8 N N 3.003 121.708 118.700 0.009 0.000 2.365 8 N HA -0.109 4.631 4.740 0.000 0.000 0.265 8 N C 0.245 175.760 175.510 0.008 0.000 1.288 8 N CA 0.004 53.058 53.050 0.007 0.000 0.869 8 N CB 0.547 39.039 38.487 0.009 0.000 1.071 8 N HN 0.055 nan 8.380 nan 0.000 0.480 9 D N 3.438 123.841 120.400 0.006 0.000 2.342 9 D HA -0.012 4.628 4.640 0.000 0.000 0.221 9 D C 0.286 176.590 176.300 0.006 0.000 1.101 9 D CA -0.427 53.576 54.000 0.006 0.000 0.837 9 D CB -0.200 40.603 40.800 0.004 0.000 0.938 9 D HN 0.335 nan 8.370 nan 0.000 0.508 10 L N 1.388 122.615 121.223 0.007 0.000 2.525 10 L HA 0.203 4.543 4.340 0.000 0.000 0.278 10 L C -2.245 174.630 176.870 0.008 0.000 1.218 10 L CA -1.050 53.795 54.840 0.008 0.000 0.878 10 L CB 0.029 42.094 42.059 0.011 0.000 1.127 10 L HN -0.169 nan 8.230 nan 0.000 0.492 11 P HA 0.064 nan 4.420 nan 0.000 0.265 11 P C 0.378 177.682 177.300 0.006 0.000 1.187 11 P CA 0.150 63.254 63.100 0.006 0.000 0.766 11 P CB 0.567 32.271 31.700 0.005 0.000 0.820 12 S N 1.602 117.304 115.700 0.004 0.000 2.383 12 S HA -0.177 4.293 4.470 0.000 0.000 0.229 12 S C 1.536 176.138 174.600 0.003 0.000 1.030 12 S CA 1.448 59.650 58.200 0.003 0.000 1.002 12 S CB -0.678 62.522 63.200 -0.000 0.000 0.829 12 S HN 0.549 nan 8.310 nan 0.000 0.467 13 N N 1.728 120.430 118.700 0.003 0.000 2.244 13 N HA 0.072 4.812 4.740 0.000 0.000 0.183 13 N C 1.809 177.323 175.510 0.007 0.000 1.016 13 N CA 1.129 54.181 53.050 0.003 0.000 0.866 13 N CB -0.610 37.879 38.487 0.002 0.000 0.980 13 N HN 0.434 nan 8.380 nan 0.000 0.430 14 A N 1.655 124.481 122.820 0.009 0.000 1.877 14 A HA -0.134 4.186 4.320 0.000 0.000 0.216 14 A C 2.141 179.736 177.584 0.018 0.000 1.186 14 A CA 1.290 53.336 52.037 0.014 0.000 0.620 14 A CB -0.356 18.653 19.000 0.014 0.000 0.822 14 A HN 0.220 nan 8.150 nan 0.000 0.443 15 K N -0.100 120.309 120.400 0.016 0.000 2.020 15 K HA -0.128 4.192 4.320 0.000 0.000 0.212 15 K C 2.422 179.033 176.600 0.019 0.000 1.050 15 K CA 1.700 57.998 56.287 0.018 0.000 0.929 15 K CB -0.306 32.203 32.500 0.014 0.000 0.714 15 K HN 0.415 nan 8.250 nan 0.000 0.443 16 S N 0.375 116.082 115.700 0.012 0.000 2.359 16 S HA -0.142 4.328 4.470 0.000 0.000 0.224 16 S C 2.071 176.680 174.600 0.015 0.000 1.035 16 S CA 1.792 59.998 58.200 0.010 0.000 1.018 16 S CB -0.388 62.813 63.200 0.003 0.000 0.876 16 S HN 0.358 nan 8.310 nan 0.000 0.448 17 T N 1.979 116.543 114.554 0.016 0.000 2.684 17 T HA -0.081 4.269 4.350 0.000 0.000 0.267 17 T C 1.895 176.615 174.700 0.033 0.000 1.036 17 T CA 1.467 63.578 62.100 0.018 0.000 1.148 17 T CB -0.418 68.458 68.868 0.014 0.000 0.863 17 T HN 0.198 nan 8.240 nan 0.000 0.436 18 V N 1.037 120.977 119.914 0.044 0.000 2.548 18 V HA -0.041 4.079 4.120 0.000 0.000 0.249 18 V C 2.322 178.466 176.094 0.083 0.000 1.055 18 V CA 1.022 63.368 62.300 0.077 0.000 1.065 18 V CB -0.608 31.263 31.823 0.079 0.000 0.681 18 V HN 0.477 nan 8.190 nan 0.000 0.462 19 I N 0.970 121.573 120.570 0.054 0.000 2.264 19 I HA -0.190 3.980 4.170 0.000 0.000 0.248 19 I C 2.553 178.703 176.117 0.054 0.000 1.111 19 I CA 1.744 63.074 61.300 0.050 0.000 1.382 19 I CB -0.771 37.249 38.000 0.033 0.000 1.060 19 I HN 0.412 nan 8.210 nan 0.000 0.418 20 G N 1.021 109.847 108.800 0.043 0.000 2.418 20 G HA2 -0.190 3.770 3.960 0.000 0.000 0.217 20 G HA3 -0.190 3.770 3.960 0.000 0.000 0.217 20 G C 1.676 176.604 174.900 0.046 0.000 1.158 20 G CA 0.573 45.694 45.100 0.035 0.000 0.771 20 G HN 0.316 nan 8.290 nan 0.000 0.545 21 I N 0.258 120.864 120.570 0.059 0.000 2.179 21 I HA -0.154 4.016 4.170 0.000 0.000 0.242 21 I C 2.730 178.950 176.117 0.172 0.000 1.088 21 I CA 0.774 62.112 61.300 0.063 0.000 1.357 21 I CB -0.224 37.805 38.000 0.049 0.000 1.051 21 I HN 0.127 nan 8.210 nan 0.000 0.409 22 L N 0.246 121.613 121.223 0.240 0.000 2.027 22 L HA -0.196 4.144 4.340 0.000 0.000 0.206 22 L C 2.343 179.298 176.870 0.141 0.000 1.074 22 L CA 1.231 56.227 54.840 0.260 0.000 0.745 22 L CB -0.667 41.464 42.059 0.119 0.000 0.898 22 L HN 0.286 nan 8.230 nan 0.000 0.433 23 N N -0.170 118.581 118.700 0.085 0.000 2.166 23 N HA -0.223 4.517 4.740 0.000 0.000 0.186 23 N C 1.748 177.288 175.510 0.050 0.000 1.019 23 N CA 1.156 54.239 53.050 0.055 0.000 0.856 23 N CB -0.055 38.455 38.487 0.039 0.000 0.993 23 N HN 0.409 nan 8.380 nan 0.000 0.426 24 E N 0.375 120.604 120.200 0.048 0.000 2.077 24 E HA -0.082 4.268 4.350 0.000 0.000 0.193 24 E C 1.587 178.206 176.600 0.032 0.000 0.989 24 E CA 1.007 57.423 56.400 0.027 0.000 0.800 24 E CB 0.084 29.790 29.700 0.009 0.000 0.746 24 E HN 0.122 nan 8.360 nan 0.000 0.452 25 S N 0.630 116.370 115.700 0.066 0.000 2.382 25 S HA -0.142 4.328 4.470 0.000 0.000 0.228 25 S C 1.809 176.453 174.600 0.072 0.000 1.027 25 S CA 0.872 59.123 58.200 0.084 0.000 0.991 25 S CB -0.297 63.041 63.200 0.229 0.000 0.823 25 S HN 0.280 nan 8.310 nan 0.000 0.469 26 L N 1.953 123.221 121.223 0.075 0.000 2.042 26 L HA -0.076 4.264 4.340 0.000 0.000 0.210 26 L C 2.298 179.180 176.870 0.021 0.000 1.076 26 L CA 1.989 56.855 54.840 0.042 0.000 0.749 26 L CB -0.969 41.111 42.059 0.035 0.000 0.893 26 L HN 0.251 nan 8.230 nan 0.000 0.432 27 A N -1.756 121.075 122.820 0.019 0.000 1.898 27 A HA -0.162 4.158 4.320 0.000 0.000 0.216 27 A C 2.386 179.969 177.584 -0.002 0.000 1.181 27 A CA 1.914 53.956 52.037 0.009 0.000 0.620 27 A CB -0.857 18.150 19.000 0.011 0.000 0.819 27 A HN 0.516 nan 8.150 nan 0.000 0.442 28 S N -0.635 115.061 115.700 -0.007 0.000 2.406 28 S HA -0.065 4.405 4.470 0.000 0.000 0.228 28 S C 1.821 176.391 174.600 -0.050 0.000 1.020 28 S CA 1.144 59.328 58.200 -0.026 0.000 0.965 28 S CB -0.221 62.960 63.200 -0.031 0.000 0.798 28 S HN 0.327 nan 8.310 nan 0.000 0.488 29 V N 1.925 121.816 119.914 -0.038 0.000 2.427 29 V HA -0.114 4.006 4.120 0.000 0.000 0.248 29 V C 1.978 178.039 176.094 -0.056 0.000 1.051 29 V CA 1.393 63.658 62.300 -0.058 0.000 1.048 29 V CB -0.528 31.285 31.823 -0.016 0.000 0.666 29 V HN 0.453 nan 8.190 nan 0.000 0.456 30 I N 0.197 120.749 120.570 -0.030 0.000 2.252 30 I HA -0.202 3.968 4.170 0.000 0.000 0.245 30 I C 2.404 178.501 176.117 -0.034 0.000 1.102 30 I CA 1.709 62.993 61.300 -0.026 0.000 1.385 30 I CB -0.392 37.603 38.000 -0.009 0.000 1.064 30 I HN 0.349 nan 8.210 nan 0.000 0.414 31 D N 1.092 121.474 120.400 -0.030 0.000 2.117 31 D HA -0.200 4.440 4.640 0.000 0.000 0.197 31 D C 2.091 178.355 176.300 -0.059 0.000 0.987 31 D CA 1.245 55.229 54.000 -0.028 0.000 0.829 31 D CB -0.041 40.753 40.800 -0.010 0.000 0.961 31 D HN 0.156 nan 8.370 nan 0.000 0.460 32 L N 0.455 121.620 121.223 -0.096 0.000 2.131 32 L HA 0.005 4.345 4.340 0.000 0.000 0.210 32 L C 2.254 179.037 176.870 -0.145 0.000 1.092 32 L CA 1.816 56.559 54.840 -0.162 0.000 0.759 32 L CB -0.729 41.149 42.059 -0.301 0.000 0.903 32 L HN 0.056 nan 8.230 nan 0.000 0.435 33 A N -0.740 122.014 122.820 -0.111 0.000 1.930 33 A HA -0.136 4.184 4.320 0.000 0.000 0.217 33 A C 2.204 179.721 177.584 -0.113 0.000 1.175 33 A CA 1.736 53.718 52.037 -0.091 0.000 0.627 33 A CB -0.735 18.226 19.000 -0.065 0.000 0.815 33 A HN 0.473 nan 8.150 nan 0.000 0.443 34 L N -0.739 120.429 121.223 -0.091 0.000 2.056 34 L HA -0.138 4.202 4.340 0.000 0.000 0.207 34 L C 2.470 179.234 176.870 -0.176 0.000 1.078 34 L CA 0.945 55.730 54.840 -0.092 0.000 0.749 34 L CB -0.679 41.366 42.059 -0.024 0.000 0.901 34 L HN 0.220 nan 8.230 nan 0.000 0.433 35 V N -0.270 119.527 119.914 -0.195 0.000 2.490 35 V HA -0.281 3.839 4.120 0.000 0.000 0.250 35 V C 2.568 178.425 176.094 -0.395 0.000 1.061 35 V CA 2.290 64.359 62.300 -0.385 0.000 1.064 35 V CB -0.572 31.090 31.823 -0.268 0.000 0.670 35 V HN 0.499 nan 8.190 nan 0.000 0.461 36 T N -0.792 113.638 114.554 -0.208 0.000 2.777 36 T HA -0.150 4.200 4.350 0.000 0.000 0.266 36 T C 2.030 176.534 174.700 -0.327 0.000 1.040 36 T CA 1.050 63.069 62.100 -0.135 0.000 1.141 36 T CB -0.158 68.720 68.868 0.017 0.000 0.868 36 T HN 0.298 nan 8.240 nan 0.000 0.444 37 K N 0.955 121.062 120.400 -0.489 0.000 2.097 37 K HA -0.025 4.295 4.320 0.000 0.000 0.205 37 K C 2.436 178.400 176.600 -1.059 0.000 1.050 37 K CA 0.991 56.712 56.287 -0.944 0.000 0.938 37 K CB -0.388 31.429 32.500 -1.139 0.000 0.718 37 K HN 0.276 nan 8.250 nan 0.000 0.442 38 Q N 1.033 120.493 119.800 -0.566 0.000 2.112 38 Q HA -0.124 4.216 4.340 0.000 0.000 0.206 38 Q C 1.789 177.729 176.000 -0.099 0.000 0.987 38 Q CA 2.164 57.883 55.803 -0.141 0.000 0.858 38 Q CB -0.308 28.356 28.738 -0.124 0.000 0.905 38 Q HN 0.263 nan 8.270 nan 0.000 0.420 39 A N -0.735 121.936 122.820 -0.248 0.000 1.872 39 A HA -0.180 4.140 4.320 0.000 0.000 0.214 39 A C 2.004 179.413 177.584 -0.291 0.000 1.187 39 A CA 1.639 53.517 52.037 -0.266 0.000 0.614 39 A CB -1.147 17.794 19.000 -0.099 0.000 0.826 39 A HN 0.728 nan 8.150 nan 0.000 0.442 40 H N -1.590 117.251 119.070 -0.382 0.000 2.357 40 H HA -0.228 4.328 4.556 0.000 0.000 0.296 40 H C 1.762 177.083 175.328 -0.013 0.000 1.108 40 H CA 2.549 58.388 56.048 -0.348 0.000 1.273 40 H CB -0.214 29.177 29.762 -0.619 0.000 1.367 40 H HN 0.623 nan 8.280 nan 0.000 0.498 41 W N 0.330 121.657 121.300 0.045 0.000 2.436 41 W HA 0.041 4.701 4.660 -0.000 0.000 0.284 41 W C 1.407 177.987 176.519 0.102 0.000 1.225 41 W CA 0.568 57.956 57.345 0.072 0.000 1.271 41 W CB -0.429 29.103 29.460 0.120 0.000 1.114 41 W HN 0.366 nan 8.180 nan 0.000 0.559 42 N N 0.579 119.447 118.700 0.279 0.000 2.236 42 N HA 0.005 4.745 4.740 0.000 0.000 0.196 42 N C 0.408 176.066 175.510 0.246 0.000 1.114 42 N CA 0.178 53.408 53.050 0.300 0.000 0.859 42 N CB 0.368 39.075 38.487 0.366 0.000 0.982 42 N HN -0.064 nan 8.380 nan 0.000 0.493 43 L N 0.134 121.372 121.223 0.026 0.000 2.417 43 L HA 0.461 4.801 4.340 0.000 0.000 0.268 43 L C 0.006 177.076 176.870 0.334 0.000 1.158 43 L CA -0.244 54.660 54.840 0.108 0.000 0.819 43 L CB -0.452 41.574 42.059 -0.054 0.000 1.112 43 L HN -0.140 nan 8.230 nan 0.000 0.458 44 K N 1.367 121.954 120.400 0.313 0.000 2.523 44 K HA 0.869 5.189 4.320 0.000 0.000 0.257 44 K C -0.367 176.352 176.600 0.198 0.000 0.932 44 K CA -0.489 55.929 56.287 0.220 0.000 0.812 44 K CB 2.452 35.022 32.500 0.117 0.000 1.326 44 K HN 1.152 nan 8.250 nan 0.000 0.433 45 G N 1.217 110.112 108.800 0.159 0.000 2.359 45 G HA2 0.051 4.011 3.960 0.000 0.000 0.293 45 G HA3 0.051 4.011 3.960 0.000 0.000 0.293 45 G C -2.693 172.283 174.900 0.127 0.000 1.300 45 G CA -0.917 44.261 45.100 0.130 0.000 0.888 45 G HN 0.311 nan 8.290 nan 0.000 0.541 46 P HA 0.058 nan 4.420 nan 0.000 0.221 46 P C 0.919 178.273 177.300 0.090 0.000 1.150 46 P CA 1.053 64.202 63.100 0.082 0.000 0.800 46 P CB 0.339 32.078 31.700 0.065 0.000 0.787 47 Q N -1.733 118.123 119.800 0.093 0.000 2.225 47 Q HA 0.174 4.514 4.340 0.000 0.000 0.259 47 Q C 0.924 176.956 176.000 0.052 0.000 0.872 47 Q CA -0.524 55.318 55.803 0.064 0.000 1.042 47 Q CB -0.559 28.205 28.738 0.043 0.000 1.142 47 Q HN 0.245 nan 8.270 nan 0.000 0.463 48 F N 1.227 121.166 119.950 -0.018 0.000 2.027 48 F HA -0.328 4.199 4.527 0.000 0.000 0.297 48 F C 1.777 177.557 175.800 -0.034 0.000 1.129 48 F CA 1.779 59.757 58.000 -0.037 0.000 1.195 48 F CB -0.103 38.859 39.000 -0.063 0.000 0.960 48 F HN 0.247 nan 8.300 nan 0.000 0.485 49 I N 0.739 121.226 120.570 -0.139 0.000 2.286 49 I HA -0.139 4.031 4.170 0.000 0.000 0.248 49 I C 2.391 178.374 176.117 -0.223 0.000 1.115 49 I CA 1.638 62.768 61.300 -0.283 0.000 1.392 49 I CB -1.098 36.909 38.000 0.011 0.000 1.065 49 I HN 0.261 nan 8.210 nan 0.000 0.418 50 A N -0.510 122.228 122.820 -0.137 0.000 1.902 50 A HA -0.138 4.182 4.320 0.000 0.000 0.217 50 A C 2.345 179.815 177.584 -0.190 0.000 1.181 50 A CA 2.126 54.089 52.037 -0.124 0.000 0.623 50 A CB -1.142 17.819 19.000 -0.065 0.000 0.818 50 A HN 0.304 nan 8.150 nan 0.000 0.443 51 V N -0.655 119.117 119.914 -0.236 0.000 2.379 51 V HA -0.226 3.894 4.120 0.000 0.000 0.245 51 V C 2.420 178.331 176.094 -0.304 0.000 1.044 51 V CA 2.303 64.417 62.300 -0.309 0.000 1.036 51 V CB -1.068 30.567 31.823 -0.313 0.000 0.664 51 V HN 0.840 nan 8.190 nan 0.000 0.453 52 H N 0.928 119.692 119.070 -0.509 0.000 2.319 52 H HA -0.199 4.357 4.556 0.000 0.000 0.297 52 H C 2.279 177.498 175.328 -0.183 0.000 1.097 52 H CA 2.425 58.183 56.048 -0.483 0.000 1.285 52 H CB 0.030 29.170 29.762 -1.038 0.000 1.368 52 H HN 0.522 nan 8.280 nan 0.000 0.495 53 E N -0.451 119.650 120.200 -0.164 0.000 2.106 53 E HA -0.124 4.226 4.350 0.000 0.000 0.192 53 E C 2.217 178.667 176.600 -0.251 0.000 0.984 53 E CA 0.843 57.149 56.400 -0.156 0.000 0.806 53 E CB -0.098 29.554 29.700 -0.081 0.000 0.750 53 E HN 0.361 nan 8.360 nan 0.000 0.458 54 L N 1.207 122.240 121.223 -0.316 0.000 2.042 54 L HA -0.178 4.162 4.340 0.000 0.000 0.210 54 L C 2.014 178.437 176.870 -0.745 0.000 1.076 54 L CA 1.550 56.097 54.840 -0.488 0.000 0.749 54 L CB -0.305 41.451 42.059 -0.505 0.000 0.893 54 L HN 0.109 nan 8.230 nan 0.000 0.432 55 L N -0.803 120.065 121.223 -0.592 0.000 2.191 55 L HA -0.182 4.158 4.340 0.000 0.000 0.212 55 L C 2.069 178.696 176.870 -0.404 0.000 1.103 55 L CA 0.913 55.450 54.840 -0.505 0.000 0.769 55 L CB -0.778 41.097 42.059 -0.305 0.000 0.908 55 L HN 0.282 nan 8.230 nan 0.000 0.438 56 D N -0.543 119.590 120.400 -0.445 0.000 2.144 56 D HA -0.125 4.515 4.640 0.000 0.000 0.200 56 D C 2.195 178.368 176.300 -0.213 0.000 0.978 56 D CA 1.360 55.116 54.000 -0.406 0.000 0.833 56 D CB -0.028 40.537 40.800 -0.393 0.000 0.961 56 D HN 0.203 nan 8.370 nan 0.000 0.470 57 T N 0.130 114.571 114.554 -0.188 0.000 2.788 57 T HA -0.085 4.265 4.350 0.000 0.000 0.268 57 T C 1.938 176.712 174.700 0.124 0.000 1.044 57 T CA 0.647 62.721 62.100 -0.044 0.000 1.139 57 T CB -0.407 68.444 68.868 -0.028 0.000 0.867 57 T HN 0.245 nan 8.240 nan 0.000 0.454 58 F N 1.045 120.970 119.950 -0.042 0.000 2.134 58 F HA -0.082 4.445 4.527 -0.000 0.000 0.299 58 F C 2.832 178.633 175.800 0.002 0.000 1.097 58 F CA 0.503 58.515 58.000 0.020 0.000 1.264 58 F CB -0.147 38.895 39.000 0.070 0.000 1.001 58 F HN 0.019 nan 8.300 nan 0.000 0.479 59 R N 1.026 121.594 120.500 0.112 0.000 2.096 59 R HA -0.120 4.220 4.340 0.000 0.000 0.235 59 R C 1.903 178.195 176.300 -0.013 0.000 1.127 59 R CA 2.078 58.176 56.100 -0.003 0.000 0.968 59 R CB -1.220 28.996 30.300 -0.141 0.000 0.861 59 R HN 0.032 nan 8.270 nan 0.000 0.440 60 T N 0.784 115.327 114.554 -0.019 0.000 2.746 60 T HA -0.136 4.214 4.350 0.000 0.000 0.267 60 T C 1.653 176.339 174.700 -0.024 0.000 1.039 60 T CA 1.612 63.694 62.100 -0.030 0.000 1.142 60 T CB -0.139 68.710 68.868 -0.030 0.000 0.866 60 T HN 0.416 nan 8.240 nan 0.000 0.444 61 Q N 0.393 120.209 119.800 0.026 0.000 2.050 61 Q HA 0.009 4.349 4.340 0.000 0.000 0.202 61 Q C 2.416 178.433 176.000 0.028 0.000 0.980 61 Q CA 1.139 56.953 55.803 0.018 0.000 0.840 61 Q CB -0.402 28.408 28.738 0.119 0.000 0.898 61 Q HN 0.462 nan 8.270 nan 0.000 0.424 62 L N 0.831 122.090 121.223 0.060 0.000 2.083 62 L HA -0.224 4.116 4.340 0.000 0.000 0.209 62 L C 1.762 178.633 176.870 0.002 0.000 1.083 62 L CA 0.862 55.727 54.840 0.040 0.000 0.752 62 L CB -0.452 41.601 42.059 -0.010 0.000 0.899 62 L HN 0.204 nan 8.230 nan 0.000 0.433 63 D N -0.078 120.306 120.400 -0.028 0.000 2.117 63 D HA -0.154 4.486 4.640 0.000 0.000 0.197 63 D C 1.972 178.230 176.300 -0.069 0.000 0.987 63 D CA 1.046 55.021 54.000 -0.043 0.000 0.829 63 D CB -0.294 40.478 40.800 -0.046 0.000 0.961 63 D HN 0.274 nan 8.370 nan 0.000 0.460 64 N N 0.111 118.735 118.700 -0.127 0.000 2.171 64 N HA -0.110 4.630 4.740 0.000 0.000 0.184 64 N C 1.691 177.061 175.510 -0.234 0.000 1.021 64 N CA 0.783 53.711 53.050 -0.203 0.000 0.854 64 N CB -0.402 37.907 38.487 -0.296 0.000 0.994 64 N HN 0.391 nan 8.380 nan 0.000 0.426 65 H N -0.078 118.967 119.070 -0.041 0.000 2.395 65 H HA 0.067 4.623 4.556 -0.000 0.000 0.299 65 H C 2.067 177.360 175.328 -0.059 0.000 1.070 65 H CA 1.224 57.240 56.048 -0.053 0.000 1.356 65 H CB -0.538 29.198 29.762 -0.043 0.000 1.401 65 H HN 0.259 nan 8.280 nan 0.000 0.524 66 G N 0.642 109.474 108.800 0.053 0.000 2.418 66 G HA2 -0.309 3.651 3.960 0.000 0.000 0.217 66 G HA3 -0.309 3.651 3.960 0.000 0.000 0.217 66 G C 1.542 176.435 174.900 -0.012 0.000 1.158 66 G CA 1.141 46.250 45.100 0.015 0.000 0.771 66 G HN 0.409 nan 8.290 nan 0.000 0.545 67 D N -0.279 120.104 120.400 -0.029 0.000 2.117 67 D HA -0.085 4.555 4.640 0.000 0.000 0.197 67 D C 2.578 178.850 176.300 -0.046 0.000 0.987 67 D CA 1.704 55.681 54.000 -0.039 0.000 0.829 67 D CB -0.119 40.653 40.800 -0.047 0.000 0.961 67 D HN 0.245 nan 8.370 nan 0.000 0.460 68 T N -0.141 114.382 114.554 -0.052 0.000 2.821 68 T HA -0.074 4.276 4.350 0.000 0.000 0.267 68 T C 2.045 176.691 174.700 -0.090 0.000 1.046 68 T CA 0.795 62.857 62.100 -0.063 0.000 1.139 68 T CB -0.205 68.634 68.868 -0.048 0.000 0.871 68 T HN 0.191 nan 8.240 nan 0.000 0.454 69 I N 1.262 121.774 120.570 -0.097 0.000 2.179 69 I HA -0.170 4.000 4.170 0.000 0.000 0.242 69 I C 2.901 178.971 176.117 -0.079 0.000 1.088 69 I CA 1.115 62.329 61.300 -0.144 0.000 1.357 69 I CB -0.421 37.519 38.000 -0.101 0.000 1.051 69 I HN 0.193 nan 8.210 nan 0.000 0.409 70 A N 0.310 123.105 122.820 -0.042 0.000 1.902 70 A HA -0.232 4.088 4.320 0.000 0.000 0.217 70 A C 2.187 179.755 177.584 -0.027 0.000 1.181 70 A CA 1.685 53.709 52.037 -0.023 0.000 0.623 70 A CB -0.606 18.385 19.000 -0.015 0.000 0.818 70 A HN 0.440 nan 8.150 nan 0.000 0.443 71 E N -1.000 119.177 120.200 -0.038 0.000 2.110 71 E HA -0.231 4.119 4.350 0.000 0.000 0.193 71 E C 2.260 178.838 176.600 -0.038 0.000 0.988 71 E CA 1.249 57.627 56.400 -0.037 0.000 0.804 71 E CB -0.110 29.564 29.700 -0.042 0.000 0.745 71 E HN 0.465 nan 8.360 nan 0.000 0.458 72 R N 0.843 121.310 120.500 -0.055 0.000 2.092 72 R HA -0.110 4.230 4.340 0.000 0.000 0.231 72 R C 2.066 178.350 176.300 -0.026 0.000 1.119 72 R CA 0.919 56.986 56.100 -0.056 0.000 0.970 72 R CB -0.673 29.564 30.300 -0.105 0.000 0.864 72 R HN 0.009 nan 8.270 nan 0.000 0.440 73 V N 0.548 120.451 119.914 -0.017 0.000 2.282 73 V HA -0.301 3.819 4.120 0.000 0.000 0.249 73 V C 2.364 178.475 176.094 0.028 0.000 1.057 73 V CA 2.075 64.382 62.300 0.013 0.000 1.032 73 V CB -0.733 31.102 31.823 0.020 0.000 0.645 73 V HN 0.454 nan 8.190 nan 0.000 0.447 74 V N -1.746 118.180 119.914 0.019 0.000 2.427 74 V HA -0.279 3.841 4.120 0.000 0.000 0.248 74 V C 2.171 178.278 176.094 0.022 0.000 1.051 74 V CA 1.957 64.273 62.300 0.027 0.000 1.048 74 V CB -1.020 30.797 31.823 -0.011 0.000 0.666 74 V HN 0.554 nan 8.190 nan 0.000 0.456 75 Q N 0.520 120.322 119.800 0.003 0.000 2.181 75 Q HA -0.008 4.332 4.340 0.000 0.000 0.205 75 Q C 2.002 178.013 176.000 0.018 0.000 0.980 75 Q CA 1.884 57.688 55.803 0.002 0.000 0.862 75 Q CB -0.334 28.397 28.738 -0.011 0.000 0.905 75 Q HN 0.635 nan 8.270 nan 0.000 0.429 76 L N -0.698 120.540 121.223 0.025 0.000 2.627 76 L HA 0.177 4.517 4.340 0.000 0.000 0.232 76 L C 0.936 177.835 176.870 0.048 0.000 1.150 76 L CA 0.293 55.151 54.840 0.029 0.000 0.917 76 L CB -0.152 41.922 42.059 0.024 0.000 1.104 76 L HN 0.422 nan 8.230 nan 0.000 0.445 77 G N -0.191 108.659 108.800 0.084 0.000 2.143 77 G HA2 -0.221 3.739 3.960 0.000 0.000 0.249 77 G HA3 -0.221 3.739 3.960 0.000 0.000 0.249 77 G C 0.494 175.490 174.900 0.160 0.000 0.981 77 G CA -0.083 45.104 45.100 0.144 0.000 0.665 77 G HN 0.525 nan 8.290 nan 0.000 0.528 78 G N -1.322 107.558 108.800 0.133 0.000 2.532 78 G HA2 0.633 4.593 3.960 0.000 0.000 0.291 78 G HA3 0.633 4.593 3.960 0.000 0.000 0.291 78 G C -0.306 174.696 174.900 0.170 0.000 1.349 78 G CA 0.369 45.526 45.100 0.095 0.000 1.038 78 G HN 0.591 nan 8.290 nan 0.000 0.518 79 T N 0.499 115.117 114.554 0.106 0.000 2.786 79 T HA 0.578 4.928 4.350 0.000 0.000 0.283 79 T C 0.329 175.065 174.700 0.061 0.000 0.992 79 T CA -0.043 62.126 62.100 0.113 0.000 0.954 79 T CB 1.275 70.201 68.868 0.096 0.000 0.934 79 T HN 0.803 nan 8.240 nan 0.000 0.440 80 A N 4.019 126.866 122.820 0.045 0.000 2.450 80 A HA 0.561 4.881 4.320 0.000 0.000 0.255 80 A C -0.043 177.556 177.584 0.025 0.000 1.096 80 A CA -0.293 51.760 52.037 0.027 0.000 0.778 80 A CB -0.142 18.866 19.000 0.013 0.000 1.031 80 A HN 0.880 nan 8.150 nan 0.000 0.494 81 L N 3.599 124.836 121.223 0.023 0.000 2.335 81 L HA 0.483 4.824 4.340 0.000 0.000 0.268 81 L C 1.050 177.931 176.870 0.017 0.000 1.037 81 L CA -0.114 54.739 54.840 0.021 0.000 0.895 81 L CB 1.344 43.416 42.059 0.022 0.000 1.266 81 L HN 0.904 nan 8.230 nan 0.000 0.439 82 G N 0.354 109.162 108.800 0.014 0.000 3.695 82 G HA2 0.045 4.005 3.960 0.000 0.000 0.277 82 G HA3 0.045 4.005 3.960 0.000 0.000 0.277 82 G C 0.501 175.409 174.900 0.012 0.000 1.001 82 G CA 0.074 45.181 45.100 0.012 0.000 0.837 82 G HN 0.536 nan 8.290 nan 0.000 0.492 83 S N -0.105 115.603 115.700 0.014 0.000 2.600 83 S HA 0.264 4.734 4.470 0.000 0.000 0.265 83 S C 1.518 176.128 174.600 0.016 0.000 1.325 83 S CA -0.391 57.818 58.200 0.015 0.000 1.002 83 S CB 1.381 64.590 63.200 0.015 0.000 0.921 83 S HN 0.142 nan 8.310 nan 0.000 0.554 84 L N 1.060 122.294 121.223 0.019 0.000 2.043 84 L HA -0.151 4.189 4.340 0.000 0.000 0.212 84 L C 2.501 179.383 176.870 0.020 0.000 1.075 84 L CA 2.069 56.921 54.840 0.021 0.000 0.752 84 L CB -1.144 40.929 42.059 0.024 0.000 0.891 84 L HN 0.818 nan 8.230 nan 0.000 0.432 85 Q N -0.498 119.313 119.800 0.018 0.000 2.123 85 Q HA 0.006 4.346 4.340 0.000 0.000 0.199 85 Q C 2.295 178.304 176.000 0.016 0.000 0.966 85 Q CA 1.673 57.486 55.803 0.017 0.000 0.845 85 Q CB -0.594 28.154 28.738 0.016 0.000 0.907 85 Q HN 0.658 nan 8.270 nan 0.000 0.439 86 A N -0.108 122.721 122.820 0.016 0.000 1.898 86 A HA -0.116 4.204 4.320 0.000 0.000 0.216 86 A C 2.258 179.851 177.584 0.015 0.000 1.181 86 A CA 1.357 53.403 52.037 0.015 0.000 0.620 86 A CB -0.689 18.321 19.000 0.016 0.000 0.819 86 A HN 0.221 nan 8.150 nan 0.000 0.442 87 V N -0.189 119.734 119.914 0.015 0.000 2.343 87 V HA -0.205 3.915 4.120 0.000 0.000 0.247 87 V C 2.759 178.862 176.094 0.016 0.000 1.051 87 V CA 2.294 64.603 62.300 0.014 0.000 1.036 87 V CB -0.772 31.060 31.823 0.014 0.000 0.654 87 V HN 0.542 nan 8.190 nan 0.000 0.451 88 S N 0.719 116.430 115.700 0.018 0.000 2.383 88 S HA -0.164 4.306 4.470 0.000 0.000 0.227 88 S C 2.174 176.784 174.600 0.017 0.000 1.026 88 S CA 1.632 59.844 58.200 0.020 0.000 0.981 88 S CB -0.305 62.908 63.200 0.022 0.000 0.818 88 S HN 0.822 nan 8.310 nan 0.000 0.472 89 S N 0.276 115.985 115.700 0.015 0.000 2.489 89 S HA 0.019 4.489 4.470 0.000 0.000 0.228 89 S C 1.387 175.994 174.600 0.011 0.000 0.995 89 S CA 1.025 59.233 58.200 0.013 0.000 0.934 89 S CB -0.262 62.945 63.200 0.012 0.000 0.771 89 S HN 0.415 nan 8.310 nan 0.000 0.522 90 T N 0.773 115.333 114.554 0.011 0.000 2.959 90 T HA 0.222 4.572 4.350 0.000 0.000 0.254 90 T C 0.702 175.405 174.700 0.007 0.000 1.003 90 T CA 0.231 62.336 62.100 0.009 0.000 0.950 90 T CB 0.313 69.188 68.868 0.011 0.000 1.090 90 T HN 0.490 nan 8.240 nan 0.000 0.503 91 T N 2.105 116.664 114.554 0.008 0.000 2.937 91 T HA 0.045 4.395 4.350 0.000 0.000 0.316 91 T C 0.960 175.662 174.700 0.005 0.000 1.079 91 T CA 0.104 62.207 62.100 0.005 0.000 1.131 91 T CB 0.349 69.222 68.868 0.009 0.000 1.000 91 T HN -0.089 nan 8.240 nan 0.000 0.549 92 K N 3.592 123.991 120.400 -0.001 0.000 2.374 92 K HA 0.265 4.585 4.320 0.000 0.000 0.196 92 K C 0.344 176.947 176.600 0.006 0.000 1.023 92 K CA 0.092 56.379 56.287 -0.001 0.000 1.103 92 K CB 0.120 32.614 32.500 -0.009 0.000 0.848 92 K HN 0.566 nan 8.250 nan 0.000 0.528 93 L N 2.143 123.373 121.223 0.012 0.000 2.350 93 L HA 0.184 4.524 4.340 0.000 0.000 0.275 93 L C 0.610 177.503 176.870 0.039 0.000 1.099 93 L CA -0.658 54.199 54.840 0.028 0.000 0.808 93 L CB 0.593 42.672 42.059 0.033 0.000 1.149 93 L HN -0.223 nan 8.230 nan 0.000 0.442 94 K N 1.949 122.375 120.400 0.044 0.000 2.295 94 K HA 0.319 4.639 4.320 0.000 0.000 0.270 94 K C 0.021 176.660 176.600 0.066 0.000 1.011 94 K CA -0.315 55.996 56.287 0.041 0.000 0.953 94 K CB 0.971 33.486 32.500 0.024 0.000 0.956 94 K HN 0.689 nan 8.250 nan 0.000 0.477 95 A N 2.730 125.584 122.820 0.057 0.000 2.567 95 A HA -0.091 4.229 4.320 0.000 0.000 0.240 95 A C -0.382 177.263 177.584 0.101 0.000 1.053 95 A CA 0.192 52.279 52.037 0.084 0.000 0.755 95 A CB -0.406 18.630 19.000 0.059 0.000 0.978 95 A HN 0.589 nan 8.150 nan 0.000 0.507 96 Y N 4.609 124.927 120.300 0.030 0.000 2.359 96 Y HA 0.369 4.920 4.550 0.001 0.000 0.330 96 Y C -1.545 174.367 175.900 0.020 0.000 1.143 96 Y CA -1.605 56.514 58.100 0.032 0.000 1.318 96 Y CB 0.673 39.167 38.460 0.056 0.000 1.234 96 Y HN 0.556 nan 8.280 nan 0.000 0.522 97 P HA 0.031 nan 4.420 nan 0.000 0.271 97 P C 0.026 177.281 177.300 -0.075 0.000 1.220 97 P CA -0.014 62.953 63.100 -0.222 0.000 0.768 97 P CB 0.920 32.418 31.700 -0.337 0.000 0.848 98 T N -2.452 112.107 114.554 0.007 0.000 3.086 98 T HA 0.027 4.377 4.350 0.000 0.000 0.250 98 T C 0.477 175.158 174.700 -0.032 0.000 1.074 98 T CA -0.014 62.127 62.100 0.067 0.000 0.988 98 T CB -0.416 68.521 68.868 0.115 0.000 0.988 98 T HN 0.384 nan 8.240 nan 0.000 0.530 99 D N 1.643 121.966 120.400 -0.128 0.000 2.538 99 D HA 0.183 4.823 4.640 0.000 0.000 0.231 99 D C 0.471 176.538 176.300 -0.388 0.000 1.229 99 D CA -0.698 53.212 54.000 -0.150 0.000 0.828 99 D CB -0.546 40.253 40.800 -0.002 0.000 1.035 99 D HN 0.708 nan 8.370 nan 0.000 0.495 100 I N -3.358 116.846 120.570 -0.609 0.000 2.525 100 I HA 0.540 4.710 4.170 0.000 0.000 0.301 100 I C -0.360 175.226 176.117 -0.886 0.000 0.992 100 I CA -1.058 59.858 61.300 -0.639 0.000 1.162 100 I CB 1.481 39.138 38.000 -0.572 0.000 1.332 100 I HN -0.274 nan 8.210 nan 0.000 0.458 101 Y N 1.829 122.187 120.300 0.097 0.000 2.619 101 Y HA 0.320 4.870 4.550 -0.000 0.000 0.273 101 Y C 0.560 176.632 175.900 0.286 0.000 1.175 101 Y CA -0.527 57.737 58.100 0.274 0.000 1.157 101 Y CB 0.194 38.751 38.460 0.161 0.000 1.329 101 Y HN 0.364 nan 8.280 nan 0.000 0.503 102 K N 1.973 122.543 120.400 0.283 0.000 2.485 102 K HA 0.008 4.328 4.320 0.000 0.000 0.277 102 K C 0.856 177.626 176.600 0.282 0.000 0.990 102 K CA 0.159 56.587 56.287 0.235 0.000 0.994 102 K CB 0.646 33.238 32.500 0.153 0.000 0.906 102 K HN 0.225 nan 8.250 nan 0.000 0.488 103 I N 1.279 121.997 120.570 0.247 0.000 2.208 103 I HA -0.333 3.837 4.170 0.000 0.000 0.245 103 I C 2.222 178.449 176.117 0.184 0.000 1.097 103 I CA 1.550 62.974 61.300 0.207 0.000 1.363 103 I CB -0.333 37.741 38.000 0.124 0.000 1.051 103 I HN 0.711 nan 8.210 nan 0.000 0.413 104 H N 0.657 119.781 119.070 0.089 0.000 2.421 104 H HA -0.186 4.371 4.556 0.001 0.000 0.298 104 H C 1.779 177.133 175.328 0.044 0.000 1.087 104 H CA 1.599 57.685 56.048 0.062 0.000 1.330 104 H CB 0.195 29.987 29.762 0.051 0.000 1.388 104 H HN 0.261 nan 8.280 nan 0.000 0.526 105 D N -0.707 119.807 120.400 0.189 0.000 2.117 105 D HA -0.138 4.502 4.640 0.000 0.000 0.198 105 D C 2.009 178.282 176.300 -0.045 0.000 0.982 105 D CA 0.986 55.006 54.000 0.034 0.000 0.828 105 D CB -0.249 40.500 40.800 -0.085 0.000 0.967 105 D HN 0.567 nan 8.370 nan 0.000 0.464 106 H N 0.434 119.550 119.070 0.077 0.000 2.326 106 H HA 0.006 4.562 4.556 0.000 0.000 0.301 106 H C 2.457 177.840 175.328 0.091 0.000 1.081 106 H CA 0.631 56.751 56.048 0.119 0.000 1.334 106 H CB -0.201 29.641 29.762 0.134 0.000 1.385 106 H HN 0.149 nan 8.280 nan 0.000 0.504 107 L N 0.542 121.843 121.223 0.130 0.000 2.042 107 L HA -0.211 4.129 4.340 0.000 0.000 0.210 107 L C 2.253 179.144 176.870 0.035 0.000 1.076 107 L CA 1.198 56.049 54.840 0.018 0.000 0.749 107 L CB -0.329 41.655 42.059 -0.124 0.000 0.893 107 L HN 0.144 nan 8.230 nan 0.000 0.432 108 D N 0.061 120.489 120.400 0.047 0.000 2.097 108 D HA -0.160 4.480 4.640 0.000 0.000 0.195 108 D C 2.236 178.576 176.300 0.067 0.000 0.989 108 D CA 1.572 55.609 54.000 0.063 0.000 0.827 108 D CB -0.065 40.792 40.800 0.095 0.000 0.966 108 D HN 0.319 nan 8.370 nan 0.000 0.456 109 A N 0.447 123.299 122.820 0.052 0.000 1.902 109 A HA -0.114 4.206 4.320 0.000 0.000 0.217 109 A C 2.408 180.134 177.584 0.237 0.000 1.181 109 A CA 0.927 52.992 52.037 0.047 0.000 0.623 109 A CB -0.740 18.142 19.000 -0.197 0.000 0.818 109 A HN 0.211 nan 8.150 nan 0.000 0.443 110 L N -0.732 120.668 121.223 0.296 0.000 2.056 110 L HA -0.138 4.202 4.340 0.000 0.000 0.207 110 L C 2.449 179.478 176.870 0.266 0.000 1.078 110 L CA 1.099 56.135 54.840 0.326 0.000 0.749 110 L CB -0.458 41.717 42.059 0.193 0.000 0.901 110 L HN 0.355 nan 8.230 nan 0.000 0.433 111 I N -0.343 120.313 120.570 0.145 0.000 2.208 111 I HA -0.292 3.878 4.170 0.000 0.000 0.245 111 I C 2.513 178.716 176.117 0.143 0.000 1.097 111 I CA 1.310 62.683 61.300 0.122 0.000 1.363 111 I CB -0.275 37.770 38.000 0.075 0.000 1.051 111 I HN 0.299 nan 8.210 nan 0.000 0.413 112 E N 0.532 120.808 120.200 0.127 0.000 2.058 112 E HA -0.243 4.107 4.350 0.000 0.000 0.194 112 E C 2.373 179.042 176.600 0.114 0.000 0.997 112 E CA 1.270 57.731 56.400 0.101 0.000 0.801 112 E CB -0.079 29.668 29.700 0.077 0.000 0.746 112 E HN 0.500 nan 8.360 nan 0.000 0.450 113 R N -0.492 120.106 120.500 0.163 0.000 2.093 113 R HA -0.046 4.294 4.340 0.000 0.000 0.224 113 R C 2.186 178.532 176.300 0.076 0.000 1.101 113 R CA 0.829 57.001 56.100 0.120 0.000 0.979 113 R CB -0.228 30.165 30.300 0.154 0.000 0.877 113 R HN 0.232 nan 8.270 nan 0.000 0.441 114 Y N 0.273 120.585 120.300 0.020 0.000 2.224 114 Y HA -0.147 4.403 4.550 -0.000 0.000 0.289 114 Y C 2.571 178.458 175.900 -0.022 0.000 1.146 114 Y CA 1.220 59.307 58.100 -0.022 0.000 1.182 114 Y CB -0.381 38.051 38.460 -0.047 0.000 0.983 114 Y HN 0.197 nan 8.280 nan 0.000 0.524 115 G N -0.298 108.590 108.800 0.148 0.000 2.421 115 G HA2 -0.240 3.720 3.960 0.000 0.000 0.216 115 G HA3 -0.240 3.720 3.960 0.000 0.000 0.216 115 G C 1.388 176.305 174.900 0.030 0.000 1.171 115 G CA 1.080 46.226 45.100 0.077 0.000 0.775 115 G HN 0.388 nan 8.290 nan 0.000 0.543 116 E N -0.199 120.014 120.200 0.022 0.000 2.058 116 E HA -0.102 4.248 4.350 0.000 0.000 0.194 116 E C 2.748 179.327 176.600 -0.034 0.000 0.997 116 E CA 1.159 57.556 56.400 -0.005 0.000 0.801 116 E CB -0.146 29.555 29.700 0.001 0.000 0.746 116 E HN 0.296 nan 8.360 nan 0.000 0.450 117 V N 1.191 121.069 119.914 -0.060 0.000 2.358 117 V HA -0.233 3.887 4.120 0.000 0.000 0.246 117 V C 2.286 178.331 176.094 -0.083 0.000 1.047 117 V CA 1.664 63.908 62.300 -0.093 0.000 1.035 117 V CB -0.669 31.053 31.823 -0.169 0.000 0.658 117 V HN 0.318 nan 8.190 nan 0.000 0.452 118 A N 0.541 123.324 122.820 -0.063 0.000 1.940 118 A HA -0.238 4.082 4.320 0.000 0.000 0.219 118 A C 2.049 179.603 177.584 -0.050 0.000 1.176 118 A CA 2.164 54.172 52.037 -0.049 0.000 0.631 118 A CB -0.595 18.398 19.000 -0.011 0.000 0.814 118 A HN 0.593 nan 8.150 nan 0.000 0.446 119 N N -0.951 117.725 118.700 -0.041 0.000 2.300 119 N HA -0.062 4.678 4.740 0.000 0.000 0.179 119 N C 1.700 177.167 175.510 -0.072 0.000 1.016 119 N CA 1.351 54.373 53.050 -0.047 0.000 0.876 119 N CB -0.436 38.033 38.487 -0.029 0.000 0.979 119 N HN 0.674 nan 8.380 nan 0.000 0.432 120 M N 0.342 119.895 119.600 -0.078 0.000 2.086 120 M HA -0.122 4.358 4.480 0.000 0.000 0.261 120 M C 1.325 177.525 176.300 -0.167 0.000 1.067 120 M CA 1.426 56.661 55.300 -0.107 0.000 1.116 120 M CB 0.065 32.611 32.600 -0.089 0.000 1.348 120 M HN -0.072 nan 8.290 nan 0.000 0.407 121 I N 0.225 120.710 120.570 -0.140 0.000 2.315 121 I HA -0.247 3.923 4.170 0.000 0.000 0.248 121 I C 2.511 178.520 176.117 -0.181 0.000 1.117 121 I CA 1.366 62.565 61.300 -0.169 0.000 1.404 121 I CB -1.482 36.488 38.000 -0.051 0.000 1.071 121 I HN 0.472 nan 8.210 nan 0.000 0.419 122 R N 1.228 121.656 120.500 -0.120 0.000 2.091 122 R HA -0.222 4.118 4.340 0.000 0.000 0.238 122 R C 2.305 178.530 176.300 -0.125 0.000 1.136 122 R CA 1.779 57.822 56.100 -0.097 0.000 0.959 122 R CB -0.102 30.157 30.300 -0.067 0.000 0.856 122 R HN 0.240 nan 8.270 nan 0.000 0.437 123 K N -0.327 119.984 120.400 -0.148 0.000 2.155 123 K HA -0.039 4.281 4.320 0.000 0.000 0.203 123 K C 1.826 178.291 176.600 -0.224 0.000 1.052 123 K CA 1.089 57.287 56.287 -0.149 0.000 0.948 123 K CB -0.044 32.378 32.500 -0.129 0.000 0.728 123 K HN 0.231 nan 8.250 nan 0.000 0.448 124 A N 1.330 123.916 122.820 -0.390 0.000 1.972 124 A HA -0.109 4.211 4.320 0.000 0.000 0.219 124 A C 1.962 179.243 177.584 -0.505 0.000 1.169 124 A CA 1.179 52.808 52.037 -0.681 0.000 0.635 124 A CB -0.517 17.558 19.000 -1.541 0.000 0.810 124 A HN 0.331 nan 8.150 nan 0.000 0.446 125 I N 0.005 120.412 120.570 -0.273 0.000 2.127 125 I HA -0.280 3.890 4.170 0.000 0.000 0.241 125 I C 1.910 178.008 176.117 -0.031 0.000 1.075 125 I CA 1.735 63.014 61.300 -0.035 0.000 1.334 125 I CB -0.510 37.487 38.000 -0.006 0.000 1.040 125 I HN 0.230 nan 8.210 nan 0.000 0.405 126 D N 0.671 121.032 120.400 -0.067 0.000 2.144 126 D HA -0.157 4.483 4.640 0.000 0.000 0.200 126 D C 1.810 178.085 176.300 -0.042 0.000 0.978 126 D CA 1.163 55.137 54.000 -0.044 0.000 0.833 126 D CB -0.397 40.372 40.800 -0.052 0.000 0.961 126 D HN 0.304 nan 8.370 nan 0.000 0.470 127 D N -0.108 120.249 120.400 -0.073 0.000 2.178 127 D HA -0.036 4.604 4.640 0.000 0.000 0.202 127 D C 2.031 178.319 176.300 -0.020 0.000 0.974 127 D CA 0.615 54.581 54.000 -0.056 0.000 0.841 127 D CB -0.125 40.623 40.800 -0.086 0.000 0.953 127 D HN 0.014 nan 8.370 nan 0.000 0.478 128 S N 0.410 116.111 115.700 0.000 0.000 2.368 128 S HA -0.153 4.317 4.470 0.000 0.000 0.224 128 S C 1.592 176.224 174.600 0.053 0.000 1.029 128 S CA 1.062 59.305 58.200 0.071 0.000 0.988 128 S CB -0.129 63.192 63.200 0.201 0.000 0.838 128 S HN 0.237 nan 8.310 nan 0.000 0.462 129 D N 1.018 121.441 120.400 0.038 0.000 2.117 129 D HA -0.085 4.555 4.640 0.000 0.000 0.198 129 D C 1.960 178.268 176.300 0.014 0.000 0.982 129 D CA 1.013 55.028 54.000 0.026 0.000 0.828 129 D CB -0.015 40.796 40.800 0.019 0.000 0.967 129 D HN 0.400 nan 8.370 nan 0.000 0.464 130 E N -0.420 119.783 120.200 0.005 0.000 2.204 130 E HA -0.104 4.246 4.350 0.000 0.000 0.195 130 E C 1.749 178.351 176.600 0.004 0.000 0.990 130 E CA 0.768 57.168 56.400 0.000 0.000 0.821 130 E CB -0.055 29.641 29.700 -0.008 0.000 0.750 130 E HN 0.311 nan 8.360 nan 0.000 0.477 131 A N 0.202 123.028 122.820 0.010 0.000 2.235 131 A HA 0.200 4.520 4.320 0.000 0.000 0.208 131 A C 1.563 179.156 177.584 0.015 0.000 1.172 131 A CA 0.843 52.888 52.037 0.013 0.000 0.786 131 A CB -0.185 18.827 19.000 0.020 0.000 0.804 131 A HN 0.313 nan 8.150 nan 0.000 0.479 132 G N -0.702 108.108 108.800 0.016 0.000 2.140 132 G HA2 -0.160 3.800 3.960 0.000 0.000 0.211 132 G HA3 -0.160 3.800 3.960 0.000 0.000 0.211 132 G C -0.290 174.622 174.900 0.019 0.000 1.013 132 G CA 0.269 45.378 45.100 0.014 0.000 0.705 132 G HN 0.565 nan 8.290 nan 0.000 0.508 133 D N -0.050 120.366 120.400 0.027 0.000 2.443 133 D HA 0.424 5.064 4.640 0.000 0.000 0.281 133 D C -0.623 175.699 176.300 0.037 0.000 1.210 133 D CA -1.715 52.303 54.000 0.030 0.000 0.875 133 D CB 1.256 42.079 40.800 0.038 0.000 1.125 133 D HN 0.121 nan 8.370 nan 0.000 0.503 134 P HA -0.091 nan 4.420 nan 0.000 0.222 134 P C 1.287 178.601 177.300 0.023 0.000 1.147 134 P CA 0.787 63.903 63.100 0.027 0.000 0.790 134 P CB 0.380 32.090 31.700 0.018 0.000 0.780 135 T N -0.416 114.146 114.554 0.013 0.000 2.737 135 T HA -0.095 4.255 4.350 0.000 0.000 0.265 135 T C 1.847 176.541 174.700 -0.011 0.000 1.038 135 T CA 2.084 64.183 62.100 -0.001 0.000 1.144 135 T CB -1.090 67.774 68.868 -0.006 0.000 0.866 135 T HN 0.188 nan 8.240 nan 0.000 0.434 136 T N 1.972 116.525 114.554 -0.002 0.000 2.788 136 T HA -0.002 4.348 4.350 0.000 0.000 0.268 136 T C 2.380 177.104 174.700 0.040 0.000 1.044 136 T CA 1.079 63.163 62.100 -0.027 0.000 1.139 136 T CB -0.521 68.365 68.868 0.030 0.000 0.867 136 T HN 0.415 nan 8.240 nan 0.000 0.454 137 A N 1.514 124.405 122.820 0.118 0.000 1.940 137 A HA -0.182 4.138 4.320 0.000 0.000 0.219 137 A C 2.072 179.723 177.584 0.111 0.000 1.176 137 A CA 2.148 54.287 52.037 0.170 0.000 0.631 137 A CB -0.809 18.253 19.000 0.103 0.000 0.814 137 A HN 0.530 nan 8.150 nan 0.000 0.446 138 D N -0.496 119.931 120.400 0.045 0.000 2.178 138 D HA -0.079 4.561 4.640 0.000 0.000 0.202 138 D C 1.692 177.991 176.300 -0.001 0.000 0.974 138 D CA 1.039 55.053 54.000 0.023 0.000 0.841 138 D CB -0.189 40.614 40.800 0.007 0.000 0.953 138 D HN 0.505 nan 8.370 nan 0.000 0.478 139 I N -0.520 120.012 120.570 -0.063 0.000 2.179 139 I HA -0.245 3.925 4.170 0.000 0.000 0.242 139 I C 1.704 177.738 176.117 -0.139 0.000 1.088 139 I CA 0.861 62.080 61.300 -0.136 0.000 1.357 139 I CB -0.296 37.538 38.000 -0.276 0.000 1.051 139 I HN 0.059 nan 8.210 nan 0.000 0.409 140 F N 0.414 120.347 119.950 -0.028 0.000 2.234 140 F HA -0.181 4.346 4.527 0.000 0.000 0.299 140 F C 2.627 178.377 175.800 -0.083 0.000 1.087 140 F CA 1.190 59.153 58.000 -0.062 0.000 1.340 140 F CB -0.595 38.375 39.000 -0.049 0.000 1.031 140 F HN -0.006 nan 8.300 nan 0.000 0.500 141 T N -0.283 114.336 114.554 0.109 0.000 2.812 141 T HA -0.127 4.223 4.350 0.000 0.000 0.264 141 T C 2.287 176.982 174.700 -0.008 0.000 1.042 141 T CA 1.107 63.230 62.100 0.039 0.000 1.140 141 T CB -0.469 68.420 68.868 0.035 0.000 0.870 141 T HN 0.300 nan 8.240 nan 0.000 0.445 142 A N 1.530 124.347 122.820 -0.005 0.000 1.902 142 A HA 0.121 4.441 4.320 0.000 0.000 0.217 142 A C 2.625 180.113 177.584 -0.160 0.000 1.181 142 A CA 1.856 53.894 52.037 0.001 0.000 0.623 142 A CB -1.074 17.982 19.000 0.094 0.000 0.818 142 A HN 0.501 nan 8.150 nan 0.000 0.443 143 A N -0.821 121.769 122.820 -0.383 0.000 1.902 143 A HA -0.094 4.226 4.320 0.000 0.000 0.217 143 A C 2.476 179.823 177.584 -0.395 0.000 1.181 143 A CA 2.121 53.631 52.037 -0.877 0.000 0.623 143 A CB -0.985 17.695 19.000 -0.532 0.000 0.818 143 A HN 0.609 nan 8.150 nan 0.000 0.443 144 S N -0.623 114.975 115.700 -0.169 0.000 2.383 144 S HA -0.210 4.260 4.470 0.000 0.000 0.229 144 S C 2.175 176.721 174.600 -0.090 0.000 1.030 144 S CA 1.567 59.708 58.200 -0.099 0.000 1.002 144 S CB -0.366 62.806 63.200 -0.046 0.000 0.829 144 S HN 0.612 nan 8.310 nan 0.000 0.467 145 R N 0.432 120.883 120.500 -0.082 0.000 2.081 145 R HA -0.056 4.284 4.340 0.000 0.000 0.235 145 R C 1.955 178.221 176.300 -0.057 0.000 1.131 145 R CA 1.728 57.799 56.100 -0.048 0.000 0.960 145 R CB -0.372 29.916 30.300 -0.020 0.000 0.856 145 R HN 0.442 nan 8.270 nan 0.000 0.436 146 D N 0.513 120.866 120.400 -0.078 0.000 2.149 146 D HA -0.096 4.544 4.640 0.000 0.000 0.201 146 D C 1.972 178.204 176.300 -0.113 0.000 0.972 146 D CA 0.926 54.891 54.000 -0.058 0.000 0.835 146 D CB -0.060 40.781 40.800 0.068 0.000 0.966 146 D HN 0.145 nan 8.370 nan 0.000 0.476 147 L N 0.727 121.877 121.223 -0.123 0.000 2.056 147 L HA -0.165 4.175 4.340 0.000 0.000 0.207 147 L C 1.870 178.707 176.870 -0.055 0.000 1.078 147 L CA 1.045 55.829 54.840 -0.093 0.000 0.749 147 L CB -0.123 41.877 42.059 -0.100 0.000 0.901 147 L HN -0.116 nan 8.230 nan 0.000 0.433 148 D N -0.398 119.975 120.400 -0.046 0.000 2.183 148 D HA -0.171 4.469 4.640 0.000 0.000 0.203 148 D C 2.091 178.412 176.300 0.034 0.000 0.969 148 D CA 0.904 54.904 54.000 -0.001 0.000 0.842 148 D CB 0.054 40.849 40.800 -0.008 0.000 0.957 148 D HN 0.193 nan 8.370 nan 0.000 0.484 149 K N 0.356 120.742 120.400 -0.024 0.000 2.062 149 K HA -0.039 4.281 4.320 0.000 0.000 0.205 149 K C 1.980 178.414 176.600 -0.277 0.000 1.051 149 K CA 0.994 57.263 56.287 -0.030 0.000 0.941 149 K CB 0.136 32.556 32.500 -0.133 0.000 0.719 149 K HN -0.110 nan 8.250 nan 0.000 0.440 150 S N 1.337 116.809 115.700 -0.381 0.000 2.382 150 S HA -0.137 4.333 4.470 0.000 0.000 0.228 150 S C 1.712 176.093 174.600 -0.366 0.000 1.027 150 S CA 1.081 58.871 58.200 -0.684 0.000 0.991 150 S CB -0.277 62.254 63.200 -1.116 0.000 0.823 150 S HN 0.293 nan 8.310 nan 0.000 0.469 151 L N 1.096 122.246 121.223 -0.123 0.000 2.017 151 L HA -0.066 4.274 4.340 0.000 0.000 0.208 151 L C 1.994 178.943 176.870 0.133 0.000 1.073 151 L CA 1.750 56.600 54.840 0.016 0.000 0.745 151 L CB -0.874 41.236 42.059 0.086 0.000 0.894 151 L HN 0.542 nan 8.230 nan 0.000 0.432 152 W N 0.221 121.527 121.300 0.011 0.000 2.333 152 W HA -0.260 4.400 4.660 -0.000 0.000 0.316 152 W C 2.277 178.948 176.519 0.253 0.000 1.215 152 W CA 1.888 59.294 57.345 0.101 0.000 1.278 152 W CB -1.138 28.372 29.460 0.082 0.000 1.154 152 W HN 0.214 nan 8.180 nan 0.000 0.486 153 F N 0.279 120.024 119.950 -0.342 0.000 2.120 153 F HA -0.323 4.204 4.527 -0.000 0.000 0.300 153 F C 2.430 178.211 175.800 -0.032 0.000 1.095 153 F CA 1.372 59.135 58.000 -0.395 0.000 1.249 153 F CB -0.706 38.233 39.000 -0.101 0.000 0.995 153 F HN -0.104 nan 8.300 nan 0.000 0.480 154 L N -0.096 121.261 121.223 0.222 0.000 1.994 154 L HA -0.224 4.116 4.340 0.000 0.000 0.208 154 L C 2.257 179.208 176.870 0.134 0.000 1.071 154 L CA 1.489 56.414 54.840 0.143 0.000 0.745 154 L CB -0.689 41.366 42.059 -0.006 0.000 0.892 154 L HN 0.117 nan 8.230 nan 0.000 0.431 155 E N 0.109 120.384 120.200 0.125 0.000 2.153 155 E HA -0.195 4.155 4.350 0.000 0.000 0.194 155 E C 2.224 178.900 176.600 0.126 0.000 0.988 155 E CA 0.984 57.459 56.400 0.125 0.000 0.811 155 E CB -0.152 29.646 29.700 0.164 0.000 0.746 155 E HN 0.493 nan 8.360 nan 0.000 0.466 156 A N 0.627 123.516 122.820 0.115 0.000 2.070 156 A HA -0.184 4.136 4.320 0.000 0.000 0.220 156 A C 1.438 178.985 177.584 -0.061 0.000 1.159 156 A CA 1.298 53.361 52.037 0.044 0.000 0.656 156 A CB -0.609 18.359 19.000 -0.053 0.000 0.800 156 A HN 0.247 nan 8.150 nan 0.000 0.453 157 H N -1.086 117.947 119.070 -0.062 0.000 2.495 157 H HA 0.015 4.571 4.556 -0.000 0.000 0.287 157 H C 1.820 177.109 175.328 -0.066 0.000 1.033 157 H CA 1.746 57.747 56.048 -0.078 0.000 1.307 157 H CB 0.241 29.938 29.762 -0.108 0.000 1.401 157 H HN 0.459 nan 8.280 nan 0.000 0.555 158 V N -2.926 117.015 119.914 0.044 0.000 3.528 158 V HA 0.103 4.223 4.120 0.000 0.000 0.294 158 V C 1.404 177.540 176.094 0.070 0.000 1.404 158 V CA 0.096 62.398 62.300 0.002 0.000 1.065 158 V CB 0.520 32.248 31.823 -0.158 0.000 0.904 158 V HN 0.169 nan 8.190 nan 0.000 0.435 159 Q N 0.920 120.761 119.800 0.069 0.000 2.224 159 Q HA 0.079 4.419 4.340 0.000 0.000 0.203 159 Q C 0.337 176.378 176.000 0.068 0.000 0.970 159 Q CA 1.119 56.968 55.803 0.076 0.000 0.865 159 Q CB 0.236 29.026 28.738 0.087 0.000 0.922 159 Q HN 0.679 nan 8.270 nan 0.000 0.445 160 E N -0.847 119.389 120.200 0.060 0.000 2.369 160 E HA 0.223 4.573 4.350 0.000 0.000 0.270 160 E C -0.416 176.222 176.600 0.063 0.000 0.909 160 E CA -0.388 56.044 56.400 0.054 0.000 0.775 160 E CB 1.441 31.164 29.700 0.038 0.000 1.270 160 E HN -0.058 nan 8.360 nan 0.000 0.445 161 K N -0.035 120.402 120.400 0.061 0.000 2.374 161 K HA 0.145 4.465 4.320 0.000 0.000 0.196 161 K C 0.537 177.167 176.600 0.050 0.000 1.023 161 K CA 0.140 56.468 56.287 0.069 0.000 1.103 161 K CB 0.532 33.069 32.500 0.062 0.000 0.848 161 K HN 0.482 nan 8.250 nan 0.000 0.528 162 S N 0.000 115.721 115.700 0.035 0.000 2.498 162 S HA 0.000 4.470 4.470 0.000 0.000 0.327 162 S CA 0.000 58.215 58.200 0.024 0.000 1.107 162 S CB 0.000 63.213 63.200 0.022 0.000 0.593 162 S HN 0.000 nan 8.310 nan 0.000 0.517