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 3gis_1_B DATA FIRST_RESID 16 DATA SEQUENCE IVEGSDAEIG MSPWQVMLFR SPQELLcGAS LISDRWVLTA AHcLTENDLL DATA SEQUENCE VRIGKHSRTR YRNIEKISML EKIYIHPRYN WENLDRDIAL MKLKKPVAFS DATA SEQUENCE DYIHPVCLPD RETLLQAGYK GRVTGWGNLK ETXXGQPSVL QVVNLPIVER DATA SEQUENCE PVcKDSTRIR ITDNMFcAYK KRGDAcEGDA GGPFVMKSNN RWYQMGIVSW DATA SEQUENCE GEXGcRDGKY GFYTHVFRLK KWIQKVIDQF GE 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 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.142 176.117 0.042 0.000 1.063 16 I CA 0.000 61.322 61.300 0.038 0.000 1.566 16 I CB 0.000 38.004 38.000 0.006 0.000 1.214 17 V N 5.961 125.907 119.914 0.054 0.000 2.509 17 V HA 0.416 4.536 4.120 -0.000 0.000 0.284 17 V C 0.899 177.028 176.094 0.058 0.000 1.047 17 V CA -0.277 62.055 62.300 0.053 0.000 0.952 17 V CB 1.242 33.097 31.823 0.055 0.000 0.988 17 V HN 0.839 nan 8.190 nan 0.000 0.469 18 E N 1.761 121.990 120.200 0.049 0.000 2.476 18 E HA -0.188 4.162 4.350 -0.000 0.000 0.251 18 E C 0.541 177.174 176.600 0.056 0.000 1.130 18 E CA 0.996 57.427 56.400 0.052 0.000 0.736 18 E CB -1.155 28.583 29.700 0.064 0.000 1.298 18 E HN 1.001 nan 8.360 nan 0.000 0.400 19 G N -0.273 108.552 108.800 0.042 0.000 2.782 19 G HA2 0.722 4.682 3.960 -0.000 0.000 0.201 19 G HA3 0.722 4.682 3.960 -0.000 0.000 0.201 19 G C -0.044 174.868 174.900 0.021 0.000 1.374 19 G CA 0.412 45.533 45.100 0.034 0.000 1.039 19 G HN 0.431 nan 8.290 nan 0.000 0.576 20 S N -1.369 114.335 115.700 0.007 0.000 2.625 20 S HA 0.474 4.944 4.470 -0.000 0.000 0.271 20 S C -1.846 172.747 174.600 -0.011 0.000 1.161 20 S CA -0.855 57.348 58.200 0.005 0.000 0.820 20 S CB 1.863 65.071 63.200 0.013 0.000 1.137 20 S HN 0.348 nan 8.310 nan 0.000 0.470 21 D N 1.585 121.985 120.400 0.001 0.000 2.424 21 D HA 0.534 5.174 4.640 -0.000 0.000 0.244 21 D C 0.602 176.910 176.300 0.013 0.000 1.134 21 D CA 0.381 54.383 54.000 0.002 0.000 0.881 21 D CB 1.060 41.885 40.800 0.042 0.000 1.191 21 D HN 0.853 nan 8.370 nan 0.000 0.445 22 A N 2.780 125.601 122.820 0.001 0.000 2.313 22 A HA 0.245 4.564 4.320 -0.000 0.000 0.261 22 A C 0.476 178.116 177.584 0.093 0.000 1.090 22 A CA -0.361 51.678 52.037 0.004 0.000 0.807 22 A CB 0.409 19.372 19.000 -0.060 0.000 1.055 22 A HN 0.547 nan 8.150 nan 0.000 0.492 23 E N 0.234 120.443 120.200 0.016 0.000 2.283 23 E HA 0.322 4.672 4.350 -0.000 0.000 0.267 23 E C -0.376 176.192 176.600 -0.053 0.000 1.045 23 E CA -0.807 55.585 56.400 -0.013 0.000 0.884 23 E CB 0.805 30.483 29.700 -0.036 0.000 1.106 23 E HN 0.458 nan 8.360 nan 0.000 0.408 24 I N 1.762 122.257 120.570 -0.125 0.000 2.775 24 I HA -0.068 4.102 4.170 -0.000 0.000 0.290 24 I C 1.566 177.639 176.117 -0.073 0.000 1.203 24 I CA 1.114 62.338 61.300 -0.126 0.000 1.433 24 I CB -0.513 37.431 38.000 -0.095 0.000 1.354 24 I HN 0.948 nan 8.210 nan 0.000 0.579 25 G N 5.298 114.079 108.800 -0.030 0.000 2.175 25 G HA2 -0.379 3.581 3.960 -0.000 0.000 0.265 25 G HA3 -0.379 3.581 3.960 -0.000 0.000 0.265 25 G C 1.075 175.813 174.900 -0.270 0.000 0.979 25 G CA 0.821 45.830 45.100 -0.150 0.000 0.663 25 G HN 0.660 nan 8.290 nan 0.000 0.533 26 M N -0.008 119.448 119.600 -0.240 0.000 2.117 26 M HA 0.075 4.555 4.480 -0.000 0.000 0.262 26 M C 0.912 176.867 176.300 -0.576 0.000 1.065 26 M CA 2.084 57.194 55.300 -0.316 0.000 1.114 26 M CB 0.172 32.647 32.600 -0.208 0.000 1.361 26 M HN 0.164 nan 8.290 nan 0.000 0.408 27 S N 0.444 115.775 115.700 -0.617 0.000 2.060 27 S HA 0.300 4.770 4.470 -0.000 0.000 0.156 27 S C -2.159 171.811 174.600 -1.051 0.000 1.690 27 S CA -1.092 56.488 58.200 -1.033 0.000 1.238 27 S CB 0.939 63.793 63.200 -0.577 0.000 1.150 27 S HN 0.210 nan 8.310 nan 0.000 0.437 28 P HA -0.050 nan 4.420 nan 0.000 0.226 28 P C 0.605 177.717 177.300 -0.314 0.000 1.146 28 P CA 0.718 63.485 63.100 -0.555 0.000 0.773 28 P CB -0.135 31.322 31.700 -0.406 0.000 0.772 29 W N -1.668 119.644 121.300 0.019 0.000 3.211 29 W HA 0.381 5.041 4.660 0.000 0.000 0.292 29 W C 0.483 177.049 176.519 0.078 0.000 1.268 29 W CA -0.482 56.889 57.345 0.044 0.000 1.702 29 W CB -1.446 28.024 29.460 0.017 0.000 1.092 29 W HN -0.192 nan 8.180 nan 0.000 0.643 30 Q N 2.375 122.195 119.800 0.033 0.000 2.300 30 Q HA 0.286 4.626 4.340 -0.000 0.000 0.280 30 Q C -0.709 175.447 176.000 0.260 0.000 1.033 30 Q CA 0.364 56.258 55.803 0.152 0.000 0.903 30 Q CB 0.870 29.593 28.738 -0.025 0.000 1.195 30 Q HN 0.122 nan 8.270 nan 0.000 0.386 31 V N 5.625 125.727 119.914 0.314 0.000 2.680 31 V HA 0.446 4.566 4.120 -0.000 0.000 0.309 31 V C -0.395 175.923 176.094 0.375 0.000 1.052 31 V CA -0.883 61.598 62.300 0.303 0.000 0.908 31 V CB 1.879 33.843 31.823 0.234 0.000 1.001 31 V HN 0.953 nan 8.190 nan 0.000 0.431 32 M N 5.141 124.889 119.600 0.246 0.000 2.101 32 M HA 0.550 5.030 4.480 -0.000 0.000 0.340 32 M C -1.579 174.790 176.300 0.116 0.000 1.057 32 M CA -0.547 54.837 55.300 0.139 0.000 0.984 32 M CB 0.942 33.352 32.600 -0.317 0.000 1.560 32 M HN 0.549 nan 8.290 nan 0.000 0.435 33 L N 5.839 127.150 121.223 0.147 0.000 2.278 33 L HA 0.380 4.720 4.340 -0.000 0.000 0.287 33 L C -1.054 175.905 176.870 0.149 0.000 1.072 33 L CA -0.245 54.668 54.840 0.122 0.000 0.819 33 L CB 0.434 42.544 42.059 0.086 0.000 1.176 33 L HN 0.636 nan 8.230 nan 0.000 0.435 34 F N 4.310 124.234 119.950 -0.043 0.000 2.444 34 F HA 0.470 4.997 4.527 0.000 0.000 0.342 34 F C 0.598 176.367 175.800 -0.052 0.000 1.121 34 F CA -0.517 57.444 58.000 -0.064 0.000 0.997 34 F CB 1.203 40.149 39.000 -0.091 0.000 1.130 34 F HN 0.419 nan 8.300 nan 0.000 0.454 35 R N 1.801 122.029 120.500 -0.453 0.000 2.650 35 R HA 0.278 4.618 4.340 -0.000 0.000 0.232 35 R C -0.090 176.004 176.300 -0.345 0.000 1.247 35 R CA -0.430 55.479 56.100 -0.320 0.000 1.061 35 R CB 0.640 30.759 30.300 -0.301 0.000 1.279 35 R HN 0.627 nan 8.270 nan 0.000 0.549 36 S N 1.991 117.625 115.700 -0.111 0.000 2.714 36 S HA 0.061 4.531 4.470 -0.000 0.000 0.318 36 S C -1.843 172.695 174.600 -0.104 0.000 1.219 36 S CA -1.320 56.824 58.200 -0.094 0.000 1.175 36 S CB -0.078 63.084 63.200 -0.063 0.000 0.961 36 S HN 0.332 nan 8.310 nan 0.000 0.518 37 P HA 0.168 nan 4.420 nan 0.000 0.276 37 P C -0.869 176.308 177.300 -0.206 0.000 1.252 37 P CA -0.595 62.433 63.100 -0.121 0.000 0.802 37 P CB 0.475 32.117 31.700 -0.098 0.000 1.035 38 Q N 1.486 121.177 119.800 -0.181 0.000 2.325 38 Q HA 0.095 4.435 4.340 -0.000 0.000 0.256 38 Q C 0.374 176.074 176.000 -0.500 0.000 1.142 38 Q CA 0.778 56.405 55.803 -0.293 0.000 0.902 38 Q CB 0.008 28.768 28.738 0.037 0.000 1.350 38 Q HN 0.576 nan 8.270 nan 0.000 0.449 39 E N 0.976 120.528 120.200 -1.080 0.000 2.388 39 E HA 0.310 4.660 4.350 -0.000 0.000 0.280 39 E C -1.268 174.865 176.600 -0.777 0.000 1.019 39 E CA -1.018 54.959 56.400 -0.706 0.000 0.806 39 E CB 0.780 30.299 29.700 -0.302 0.000 1.246 39 E HN 0.243 nan 8.360 nan 0.000 0.443 40 L N 2.272 123.377 121.223 -0.197 0.000 2.525 40 L HA 0.088 4.428 4.340 -0.000 0.000 0.278 40 L C 0.038 176.876 176.870 -0.054 0.000 1.218 40 L CA 0.082 54.932 54.840 0.017 0.000 0.878 40 L CB 0.942 43.065 42.059 0.107 0.000 1.127 40 L HN 0.821 nan 8.230 nan 0.000 0.492 41 L N 4.886 126.101 121.223 -0.014 0.000 2.519 41 L HA 0.465 4.805 4.340 -0.000 0.000 0.194 41 L C 0.135 177.025 176.870 0.033 0.000 1.072 41 L CA 0.851 55.679 54.840 -0.020 0.000 0.845 41 L CB 0.422 42.455 42.059 -0.044 0.000 1.138 41 L HN 0.756 nan 8.230 nan 0.000 0.487 42 c N -1.752 116.894 118.600 0.076 0.000 3.249 42 c HA 0.695 5.265 4.570 -0.000 0.000 0.350 42 c C 0.384 174.579 174.090 0.174 0.000 1.431 42 c CA -0.716 55.672 56.329 0.099 0.000 1.209 42 c CB 0.895 43.420 42.510 0.025 0.000 1.546 42 c HN 0.578 nan 8.230 nan 0.000 0.450 43 G N -0.047 108.864 108.800 0.186 0.000 2.531 43 G HA2 0.903 4.863 3.960 -0.000 0.000 0.313 43 G HA3 0.903 4.863 3.960 -0.000 0.000 0.313 43 G C -0.604 174.413 174.900 0.195 0.000 1.238 43 G CA 0.423 45.670 45.100 0.244 0.000 0.994 43 G HN 1.780 nan 8.290 nan 0.000 0.493 44 A N -1.125 121.829 122.820 0.223 0.000 2.456 44 A HA 0.816 5.136 4.320 -0.000 0.000 0.294 44 A C -0.490 177.238 177.584 0.240 0.000 1.057 44 A CA 0.191 52.351 52.037 0.206 0.000 0.623 44 A CB 0.777 19.889 19.000 0.186 0.000 1.338 44 A HN 2.160 nan 8.150 nan 0.000 0.464 45 S N -0.568 115.276 115.700 0.239 0.000 2.556 45 S HA 0.733 5.203 4.470 -0.000 0.000 0.271 45 S C -1.159 173.596 174.600 0.259 0.000 1.135 45 S CA -0.671 57.693 58.200 0.275 0.000 0.858 45 S CB 1.418 64.773 63.200 0.259 0.000 1.114 45 S HN 1.104 nan 8.310 nan 0.000 0.468 46 L N 2.794 124.192 121.223 0.292 0.000 2.265 46 L HA 0.476 4.816 4.340 -0.000 0.000 0.288 46 L C 0.524 177.521 176.870 0.210 0.000 1.058 46 L CA -0.588 54.409 54.840 0.260 0.000 0.809 46 L CB 1.002 43.223 42.059 0.270 0.000 1.179 46 L HN 0.945 nan 8.230 nan 0.000 0.429 47 I N 0.262 120.953 120.570 0.202 0.000 4.139 47 I HA 0.246 4.416 4.170 -0.000 0.000 0.335 47 I C 0.493 176.697 176.117 0.146 0.000 1.327 47 I CA -0.105 61.275 61.300 0.134 0.000 1.112 47 I CB 0.644 38.719 38.000 0.125 0.000 1.058 47 I HN 0.540 nan 8.210 nan 0.000 0.396 48 S N 0.621 116.462 115.700 0.236 0.000 2.724 48 S HA 0.214 4.684 4.470 -0.000 0.000 0.278 48 S C -0.393 174.431 174.600 0.374 0.000 1.190 48 S CA 0.025 58.399 58.200 0.290 0.000 0.860 48 S CB 0.994 64.385 63.200 0.319 0.000 1.206 48 S HN 0.237 nan 8.310 nan 0.000 0.507 49 D N -0.340 120.270 120.400 0.351 0.000 2.349 49 D HA 0.085 4.725 4.640 -0.000 0.000 0.224 49 D C 1.140 177.477 176.300 0.060 0.000 1.029 49 D CA 0.470 54.572 54.000 0.170 0.000 0.879 49 D CB -0.257 40.444 40.800 -0.165 0.000 0.906 49 D HN 0.702 nan 8.370 nan 0.000 0.528 50 R N -2.317 118.221 120.500 0.063 0.000 2.539 50 R HA 0.277 4.617 4.340 -0.000 0.000 0.342 50 R C -0.805 175.330 176.300 -0.275 0.000 0.941 50 R CA -0.695 55.323 56.100 -0.137 0.000 1.146 50 R CB -0.277 29.874 30.300 -0.250 0.000 1.541 50 R HN 0.025 nan 8.270 nan 0.000 0.525 51 W N 1.147 122.510 121.300 0.105 0.000 2.587 51 W HA 0.624 5.284 4.660 0.000 0.000 0.324 51 W C -0.808 175.784 176.519 0.121 0.000 1.040 51 W CA -0.855 56.554 57.345 0.106 0.000 1.222 51 W CB 2.274 31.783 29.460 0.083 0.000 1.381 51 W HN -0.301 nan 8.180 nan 0.000 0.483 52 V N 4.668 124.822 119.914 0.400 0.000 2.656 52 V HA 0.447 4.567 4.120 -0.000 0.000 0.307 52 V C -0.917 175.360 176.094 0.306 0.000 1.051 52 V CA -1.033 61.445 62.300 0.296 0.000 0.893 52 V CB 1.712 33.665 31.823 0.217 0.000 0.999 52 V HN 0.326 nan 8.190 nan 0.000 0.426 53 L N 3.933 125.311 121.223 0.258 0.000 2.325 53 L HA 0.911 5.251 4.340 -0.000 0.000 0.278 53 L C -0.001 176.994 176.870 0.208 0.000 1.023 53 L CA 0.856 55.842 54.840 0.244 0.000 0.811 53 L CB 1.966 44.158 42.059 0.222 0.000 1.249 53 L HN 0.885 nan 8.230 nan 0.000 0.431 54 T N 2.267 116.933 114.554 0.187 0.000 2.648 54 T HA 0.787 5.137 4.350 -0.000 0.000 0.304 54 T C -1.623 173.126 174.700 0.081 0.000 1.312 54 T CA -0.005 62.172 62.100 0.128 0.000 1.023 54 T CB 0.980 69.907 68.868 0.098 0.000 1.612 54 T HN 0.847 nan 8.240 nan 0.000 0.487 55 A N 0.655 123.474 122.820 -0.002 0.000 2.301 55 A HA 0.754 5.074 4.320 -0.000 0.000 0.312 55 A C 1.464 178.936 177.584 -0.186 0.000 1.182 55 A CA 0.263 52.256 52.037 -0.073 0.000 0.826 55 A CB 0.482 19.413 19.000 -0.116 0.000 1.134 55 A HN 1.244 nan 8.150 nan 0.000 0.501 56 A N 1.510 124.164 122.820 -0.276 0.000 1.908 56 A HA -0.206 4.114 4.320 -0.000 0.000 0.218 56 A C 1.838 179.192 177.584 -0.384 0.000 1.181 56 A CA 1.946 53.688 52.037 -0.491 0.000 0.627 56 A CB -1.120 17.174 19.000 -1.175 0.000 0.818 56 A HN 1.142 nan 8.150 nan 0.000 0.445 57 H N -1.578 117.345 119.070 -0.244 0.000 2.543 57 H HA -0.091 4.465 4.556 -0.000 0.000 0.286 57 H C 1.826 177.152 175.328 -0.002 0.000 1.037 57 H CA 1.389 57.452 56.048 0.026 0.000 1.250 57 H CB -0.738 29.112 29.762 0.148 0.000 1.373 57 H HN 0.435 nan 8.280 nan 0.000 0.580 58 c N 1.162 119.512 118.600 -0.416 0.000 2.450 58 c HA 0.184 4.754 4.570 -0.000 0.000 0.279 58 c C 1.627 175.645 174.090 -0.120 0.000 1.335 58 c CA -0.182 55.984 56.329 -0.272 0.000 1.749 58 c CB -0.532 41.832 42.510 -0.243 0.000 1.963 58 c HN 0.347 nan 8.230 nan 0.000 0.501 59 L N 0.736 121.897 121.223 -0.103 0.000 2.387 59 L HA 0.379 4.719 4.340 -0.000 0.000 0.266 59 L C 0.787 177.626 176.870 -0.053 0.000 1.059 59 L CA -0.137 54.666 54.840 -0.063 0.000 0.801 59 L CB 0.767 42.800 42.059 -0.043 0.000 1.223 59 L HN 0.197 nan 8.230 nan 0.000 0.456 60 T N -3.086 111.442 114.554 -0.044 0.000 2.881 60 T HA 0.210 4.560 4.350 -0.000 0.000 0.278 60 T C 0.756 175.427 174.700 -0.048 0.000 0.982 60 T CA -0.685 61.388 62.100 -0.045 0.000 0.989 60 T CB 1.378 70.222 68.868 -0.039 0.000 1.058 60 T HN 0.520 nan 8.240 nan 0.000 0.529 61 E N 0.537 120.703 120.200 -0.057 0.000 2.160 61 E HA -0.110 4.240 4.350 -0.000 0.000 0.195 61 E C 1.896 178.472 176.600 -0.041 0.000 0.991 61 E CA 1.197 57.563 56.400 -0.056 0.000 0.810 61 E CB -0.215 29.442 29.700 -0.072 0.000 0.742 61 E HN 0.525 nan 8.360 nan 0.000 0.466 62 N N 0.670 119.347 118.700 -0.038 0.000 2.446 62 N HA -0.076 4.664 4.740 -0.000 0.000 0.179 62 N C 0.474 175.967 175.510 -0.029 0.000 1.054 62 N CA 0.593 53.624 53.050 -0.031 0.000 0.905 62 N CB 0.098 38.567 38.487 -0.029 0.000 0.973 62 N HN 0.157 nan 8.380 nan 0.000 0.448 63 D N 0.896 121.275 120.400 -0.035 0.000 2.310 63 D HA 0.007 4.647 4.640 -0.000 0.000 0.212 63 D C 0.952 177.229 176.300 -0.039 0.000 0.965 63 D CA 0.545 54.520 54.000 -0.041 0.000 0.879 63 D CB 0.340 41.112 40.800 -0.048 0.000 0.921 63 D HN 0.391 nan 8.370 nan 0.000 0.510 64 L N -3.132 118.077 121.223 -0.024 0.000 2.403 64 L HA 0.570 4.910 4.340 -0.000 0.000 0.253 64 L C -1.125 175.760 176.870 0.025 0.000 1.045 64 L CA -1.158 53.680 54.840 -0.004 0.000 0.845 64 L CB 1.857 43.911 42.059 -0.009 0.000 1.447 64 L HN -0.352 nan 8.230 nan 0.000 0.411 65 L N 1.391 122.656 121.223 0.071 0.000 2.346 65 L HA 0.627 4.967 4.340 -0.000 0.000 0.276 65 L C -0.689 176.230 176.870 0.083 0.000 1.006 65 L CA -1.025 53.859 54.840 0.073 0.000 0.817 65 L CB 2.376 44.490 42.059 0.092 0.000 1.272 65 L HN 0.355 nan 8.230 nan 0.000 0.421 66 V N 3.361 123.309 119.914 0.056 0.000 2.364 66 V HA 0.391 4.510 4.120 -0.000 0.000 0.272 66 V C 0.003 176.128 176.094 0.051 0.000 1.036 66 V CA -0.482 61.858 62.300 0.066 0.000 0.880 66 V CB 1.171 33.033 31.823 0.066 0.000 0.991 66 V HN 0.668 nan 8.190 nan 0.000 0.460 67 R N 5.749 126.273 120.500 0.040 0.000 2.310 67 R HA 0.679 5.019 4.340 -0.000 0.000 0.324 67 R C -1.005 175.322 176.300 0.045 0.000 0.955 67 R CA -0.411 55.689 56.100 0.000 0.000 0.830 67 R CB 1.668 31.902 30.300 -0.110 0.000 1.154 67 R HN 0.608 nan 8.270 nan 0.000 0.458 68 I N 0.753 121.364 120.570 0.069 0.000 2.530 68 I HA 0.428 4.597 4.170 -0.000 0.000 0.297 68 I C 0.958 177.138 176.117 0.106 0.000 1.011 68 I CA -0.649 60.721 61.300 0.116 0.000 1.107 68 I CB 2.067 40.149 38.000 0.138 0.000 1.285 68 I HN 0.888 nan 8.210 nan 0.000 0.436 69 G N 3.559 112.443 108.800 0.140 0.000 2.132 69 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.228 69 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.228 69 G C 0.009 174.970 174.900 0.101 0.000 1.000 69 G CA -0.391 44.791 45.100 0.135 0.000 0.693 69 G HN 0.610 nan 8.290 nan 0.000 0.515 70 K N -1.207 119.290 120.400 0.161 0.000 2.118 70 K HA 0.587 4.907 4.320 -0.000 0.000 0.264 70 K C 0.750 177.587 176.600 0.394 0.000 1.000 70 K CA -0.323 56.062 56.287 0.163 0.000 0.929 70 K CB 1.291 33.775 32.500 -0.027 0.000 1.021 70 K HN 0.351 nan 8.250 nan 0.000 0.463 71 H N -0.141 119.054 119.070 0.208 0.000 2.027 71 H HA 0.115 4.671 4.556 -0.000 0.000 0.209 71 H C 0.247 175.784 175.328 0.348 0.000 0.903 71 H CA 0.286 56.483 56.048 0.249 0.000 1.078 71 H CB 0.206 30.017 29.762 0.083 0.000 1.248 71 H HN 0.486 nan 8.280 nan 0.000 0.432 72 S N 0.551 116.336 115.700 0.143 0.000 2.568 72 S HA 0.012 4.482 4.470 -0.000 0.000 0.282 72 S C 1.512 176.097 174.600 -0.025 0.000 1.338 72 S CA 0.065 58.290 58.200 0.043 0.000 1.045 72 S CB 0.681 63.898 63.200 0.029 0.000 0.873 72 S HN 0.582 nan 8.310 nan 0.000 0.516 73 R N 1.642 122.128 120.500 -0.024 0.000 2.093 73 R HA -0.031 4.308 4.340 -0.000 0.000 0.224 73 R C 1.843 177.994 176.300 -0.249 0.000 1.101 73 R CA 1.873 57.821 56.100 -0.254 0.000 0.979 73 R CB -0.587 29.747 30.300 0.058 0.000 0.877 73 R HN 0.841 nan 8.270 nan 0.000 0.441 74 T N -2.549 111.938 114.554 -0.112 0.000 3.018 74 T HA 0.212 4.562 4.350 -0.000 0.000 0.246 74 T C 1.035 175.684 174.700 -0.085 0.000 1.026 74 T CA -0.388 61.662 62.100 -0.084 0.000 1.081 74 T CB -0.031 68.827 68.868 -0.018 0.000 0.970 74 T HN 0.031 nan 8.240 nan 0.000 0.475 75 R N 1.153 121.617 120.500 -0.061 0.000 2.489 75 R HA 0.260 4.600 4.340 -0.000 0.000 0.287 75 R C -0.088 176.193 176.300 -0.031 0.000 1.053 75 R CA -0.433 55.647 56.100 -0.034 0.000 1.036 75 R CB 0.158 30.442 30.300 -0.026 0.000 0.966 75 R HN 0.389 nan 8.270 nan 0.000 0.432 76 Y N 4.321 124.536 120.300 -0.142 0.000 2.330 76 Y HA 0.276 4.826 4.550 -0.000 0.000 0.387 76 Y C -0.174 175.652 175.900 -0.124 0.000 1.365 76 Y CA -0.548 57.455 58.100 -0.162 0.000 1.828 76 Y CB 0.653 39.029 38.460 -0.139 0.000 1.696 76 Y HN 0.638 nan 8.280 nan 0.000 0.616 77 R N 0.736 120.796 120.500 -0.734 0.000 2.833 77 R HA 0.241 4.581 4.340 -0.000 0.000 0.259 77 R C -0.811 175.293 176.300 -0.328 0.000 1.047 77 R CA -0.360 55.365 56.100 -0.625 0.000 0.916 77 R CB 0.449 30.419 30.300 -0.550 0.000 1.259 77 R HN 0.716 nan 8.270 nan 0.000 0.482 78 N N -0.721 117.839 118.700 -0.233 0.000 2.967 78 N HA -0.166 4.574 4.740 -0.000 0.000 0.212 78 N C 0.107 175.519 175.510 -0.163 0.000 0.884 78 N CA 1.936 54.895 53.050 -0.152 0.000 1.030 78 N CB -0.880 37.527 38.487 -0.133 0.000 1.018 78 N HN 0.559 nan 8.380 nan 0.000 0.596 79 I N 1.037 121.466 120.570 -0.235 0.000 3.674 79 I HA 0.075 4.245 4.170 -0.000 0.000 0.248 79 I C 1.191 177.205 176.117 -0.172 0.000 1.134 79 I CA 0.315 61.433 61.300 -0.303 0.000 1.519 79 I CB -0.480 37.201 38.000 -0.532 0.000 1.598 79 I HN 0.225 nan 8.210 nan 0.000 0.442 80 E N 2.428 122.526 120.200 -0.170 0.000 2.392 80 E HA 0.289 4.639 4.350 -0.000 0.000 0.259 80 E C -0.745 175.836 176.600 -0.031 0.000 1.108 80 E CA -0.272 56.083 56.400 -0.076 0.000 0.916 80 E CB 0.831 30.482 29.700 -0.081 0.000 0.989 80 E HN -0.058 nan 8.360 nan 0.000 0.432 81 K N 2.169 122.581 120.400 0.020 0.000 2.378 81 K HA 0.454 4.774 4.320 -0.000 0.000 0.252 81 K C -1.044 175.583 176.600 0.045 0.000 0.931 81 K CA -0.434 55.876 56.287 0.038 0.000 0.794 81 K CB 1.800 34.329 32.500 0.048 0.000 1.181 81 K HN 0.495 nan 8.250 nan 0.000 0.425 82 I N 2.240 122.838 120.570 0.048 0.000 2.321 82 I HA 0.296 4.466 4.170 -0.000 0.000 0.291 82 I C -0.353 175.777 176.117 0.022 0.000 0.998 82 I CA -0.333 60.986 61.300 0.031 0.000 1.227 82 I CB 1.638 39.651 38.000 0.022 0.000 1.368 82 I HN 0.450 nan 8.210 nan 0.000 0.466 83 S N 6.953 122.666 115.700 0.022 0.000 2.578 83 S HA 0.657 5.127 4.470 -0.000 0.000 0.301 83 S C -0.316 174.286 174.600 0.004 0.000 1.091 83 S CA -0.810 57.397 58.200 0.011 0.000 1.032 83 S CB 1.899 65.110 63.200 0.018 0.000 1.064 83 S HN 0.454 nan 8.310 nan 0.000 0.508 84 M N 2.125 121.719 119.600 -0.011 0.000 2.472 84 M HA 0.459 4.939 4.480 -0.000 0.000 0.331 84 M C -1.038 175.243 176.300 -0.031 0.000 1.170 84 M CA -0.581 54.709 55.300 -0.017 0.000 1.009 84 M CB 1.035 33.622 32.600 -0.022 0.000 1.672 84 M HN 0.376 nan 8.290 nan 0.000 0.453 85 L N 1.508 122.711 121.223 -0.033 0.000 2.349 85 L HA 0.209 4.549 4.340 -0.000 0.000 0.275 85 L C 1.199 178.027 176.870 -0.070 0.000 1.115 85 L CA 0.052 54.861 54.840 -0.052 0.000 0.820 85 L CB 0.810 42.842 42.059 -0.044 0.000 1.135 85 L HN 0.850 nan 8.230 nan 0.000 0.445 86 E N 2.035 122.179 120.200 -0.094 0.000 2.162 86 E HA 0.016 4.366 4.350 -0.000 0.000 0.193 86 E C -0.011 176.516 176.600 -0.120 0.000 0.953 86 E CA 0.462 56.808 56.400 -0.091 0.000 0.849 86 E CB 0.697 30.342 29.700 -0.092 0.000 0.810 86 E HN 0.446 nan 8.360 nan 0.000 0.470 87 K N 0.159 120.455 120.400 -0.174 0.000 2.557 87 K HA 0.382 4.702 4.320 -0.000 0.000 0.261 87 K C -1.833 174.504 176.600 -0.439 0.000 0.932 87 K CA -0.336 55.750 56.287 -0.335 0.000 0.829 87 K CB 1.386 33.620 32.500 -0.444 0.000 1.358 87 K HN -0.000 nan 8.250 nan 0.000 0.430 88 I N 3.994 124.288 120.570 -0.460 0.000 2.392 88 I HA 0.385 4.555 4.170 -0.000 0.000 0.295 88 I C -0.877 174.938 176.117 -0.503 0.000 0.985 88 I CA -0.851 60.266 61.300 -0.304 0.000 1.221 88 I CB 1.023 38.947 38.000 -0.127 0.000 1.366 88 I HN 0.524 nan 8.210 nan 0.000 0.467 89 Y N 6.209 126.586 120.300 0.129 0.000 2.363 89 Y HA 0.513 5.063 4.550 -0.000 0.000 0.325 89 Y C -0.101 176.003 175.900 0.339 0.000 0.984 89 Y CA -0.571 57.639 58.100 0.184 0.000 1.248 89 Y CB 0.987 39.544 38.460 0.161 0.000 1.116 89 Y HN 0.299 nan 8.280 nan 0.000 0.470 90 I N 3.123 123.914 120.570 0.367 0.000 2.428 90 I HA 0.166 4.335 4.170 -0.000 0.000 0.296 90 I C 0.534 176.803 176.117 0.253 0.000 0.985 90 I CA -0.952 60.498 61.300 0.250 0.000 1.260 90 I CB 0.828 38.926 38.000 0.162 0.000 1.389 90 I HN 0.576 nan 8.210 nan 0.000 0.484 91 H N 8.228 127.148 119.070 -0.249 0.000 3.034 91 H HA 0.022 4.578 4.556 -0.000 0.000 0.324 91 H C -1.626 173.638 175.328 -0.106 0.000 1.015 91 H CA -1.002 54.659 56.048 -0.645 0.000 1.429 91 H CB 1.315 30.505 29.762 -0.954 0.000 1.429 91 H HN 0.374 nan 8.280 nan 0.000 0.585 92 P HA -0.103 nan 4.420 nan 0.000 0.222 92 P C 0.750 178.176 177.300 0.209 0.000 1.147 92 P CA 1.162 64.344 63.100 0.138 0.000 0.790 92 P CB 0.253 32.011 31.700 0.096 0.000 0.780 93 R N -1.823 118.913 120.500 0.394 0.000 2.359 93 R HA 0.102 4.442 4.340 -0.000 0.000 0.231 93 R C 0.357 176.721 176.300 0.107 0.000 0.913 93 R CA -0.459 55.761 56.100 0.200 0.000 1.075 93 R CB -0.336 30.062 30.300 0.163 0.000 1.087 93 R HN 0.199 nan 8.270 nan 0.000 0.515 94 Y N 1.426 121.747 120.300 0.035 0.000 2.359 94 Y HA 0.191 4.741 4.550 -0.000 0.000 0.334 94 Y C -0.639 175.280 175.900 0.033 0.000 1.058 94 Y CA -1.016 57.081 58.100 -0.005 0.000 1.244 94 Y CB 0.454 38.928 38.460 0.023 0.000 1.187 94 Y HN -0.149 nan 8.280 nan 0.000 0.510 95 N N 7.798 126.146 118.700 -0.586 0.000 2.617 95 N HA 0.104 4.844 4.740 -0.000 0.000 0.263 95 N C -0.758 174.337 175.510 -0.691 0.000 1.074 95 N CA -0.909 51.795 53.050 -0.576 0.000 0.841 95 N CB 0.258 38.534 38.487 -0.352 0.000 1.221 95 N HN 0.738 nan 8.380 nan 0.000 0.529 96 W N 4.204 125.023 121.300 -0.802 0.000 1.307 96 W HA 0.105 4.765 4.660 -0.000 0.000 0.500 96 W C 0.341 176.704 176.519 -0.259 0.000 0.606 96 W CA -0.334 56.728 57.345 -0.472 0.000 2.661 96 W CB -0.729 28.600 29.460 -0.219 0.000 0.768 96 W HN 0.479 nan 8.180 nan 0.000 0.300 97 E N 1.677 121.669 120.200 -0.347 0.000 2.661 97 E HA -0.346 4.004 4.350 -0.000 0.000 0.250 97 E C 0.516 176.987 176.600 -0.215 0.000 1.059 97 E CA 2.594 58.845 56.400 -0.248 0.000 1.381 97 E CB -0.657 28.904 29.700 -0.231 0.000 1.255 97 E HN 0.731 nan 8.360 nan 0.000 0.469 98 N N -2.597 115.969 118.700 -0.224 0.000 3.277 98 N HA 0.252 4.992 4.740 -0.000 0.000 0.278 98 N C -0.366 175.039 175.510 -0.175 0.000 1.544 98 N CA -0.643 52.273 53.050 -0.222 0.000 0.869 98 N CB 0.191 38.556 38.487 -0.205 0.000 1.584 98 N HN -0.030 nan 8.380 nan 0.000 0.564 99 L N -0.626 120.488 121.223 -0.182 0.000 2.928 99 L HA 0.329 4.669 4.340 -0.000 0.000 0.246 99 L C -0.164 176.765 176.870 0.098 0.000 1.239 99 L CA -0.308 54.534 54.840 0.004 0.000 1.035 99 L CB -0.610 41.366 42.059 -0.138 0.000 1.360 99 L HN 0.581 nan 8.230 nan 0.000 0.529 100 D N 1.073 121.492 120.400 0.032 0.000 2.399 100 D HA 0.058 4.698 4.640 -0.000 0.000 0.241 100 D C 0.621 176.958 176.300 0.062 0.000 1.133 100 D CA 0.186 54.211 54.000 0.041 0.000 0.890 100 D CB 0.602 41.389 40.800 -0.022 0.000 1.201 100 D HN 0.045 nan 8.370 nan 0.000 0.432 101 R N 1.216 121.705 120.500 -0.019 0.000 3.333 101 R HA -0.209 4.131 4.340 -0.000 0.000 0.256 101 R C -0.762 175.501 176.300 -0.061 0.000 1.010 101 R CA 0.600 56.593 56.100 -0.179 0.000 0.680 101 R CB -1.361 28.650 30.300 -0.482 0.000 1.102 101 R HN 0.400 nan 8.270 nan 0.000 0.440 102 D N 1.179 121.608 120.400 0.049 0.000 2.498 102 D HA 0.272 4.912 4.640 -0.000 0.000 0.229 102 D C -0.183 176.082 176.300 -0.059 0.000 1.188 102 D CA 0.234 54.245 54.000 0.019 0.000 1.028 102 D CB 0.101 41.022 40.800 0.201 0.000 1.087 102 D HN 0.379 nan 8.370 nan 0.000 0.510 103 I N 0.868 121.331 120.570 -0.179 0.000 2.913 103 I HA 0.683 4.853 4.170 -0.000 0.000 0.302 103 I C -1.896 174.171 176.117 -0.082 0.000 1.246 103 I CA -0.623 60.630 61.300 -0.078 0.000 1.010 103 I CB 1.852 39.840 38.000 -0.020 0.000 1.259 103 I HN 0.248 nan 8.210 nan 0.000 0.434 104 A N 6.801 129.702 122.820 0.135 0.000 2.566 104 A HA 0.723 5.042 4.320 -0.000 0.000 0.297 104 A C -2.131 175.705 177.584 0.420 0.000 1.059 104 A CA -0.488 51.724 52.037 0.292 0.000 0.691 104 A CB 1.514 20.584 19.000 0.117 0.000 1.282 104 A HN 0.632 nan 8.150 nan 0.000 0.401 105 L N 1.604 123.161 121.223 0.557 0.000 2.325 105 L HA 0.691 5.030 4.340 -0.000 0.000 0.278 105 L C -0.428 176.749 176.870 0.511 0.000 1.023 105 L CA -0.367 54.768 54.840 0.493 0.000 0.811 105 L CB 1.834 44.107 42.059 0.357 0.000 1.249 105 L HN 0.783 nan 8.230 nan 0.000 0.431 106 M N 3.934 123.817 119.600 0.472 0.000 2.142 106 M HA 0.355 4.835 4.480 -0.000 0.000 0.299 106 M C -0.765 175.651 176.300 0.194 0.000 0.960 106 M CA -0.419 55.051 55.300 0.283 0.000 0.920 106 M CB 2.138 34.835 32.600 0.163 0.000 1.541 106 M HN 0.338 nan 8.290 nan 0.000 0.429 107 K N 4.369 124.742 120.400 -0.045 0.000 2.227 107 K HA 0.582 4.902 4.320 -0.000 0.000 0.280 107 K C -1.143 175.271 176.600 -0.311 0.000 1.041 107 K CA -0.444 55.498 56.287 -0.574 0.000 0.905 107 K CB 0.907 32.927 32.500 -0.800 0.000 1.068 107 K HN 0.722 nan 8.250 nan 0.000 0.470 108 L N 4.780 125.822 121.223 -0.302 0.000 2.395 108 L HA 0.182 4.522 4.340 -0.000 0.000 0.269 108 L C 1.454 178.227 176.870 -0.161 0.000 1.133 108 L CA -0.424 54.318 54.840 -0.162 0.000 0.812 108 L CB 0.921 42.919 42.059 -0.103 0.000 1.125 108 L HN 0.747 nan 8.230 nan 0.000 0.452 109 K N 0.844 121.183 120.400 -0.102 0.000 2.026 109 K HA -0.044 4.276 4.320 -0.000 0.000 0.208 109 K C 0.124 176.678 176.600 -0.077 0.000 1.048 109 K CA 1.268 57.506 56.287 -0.081 0.000 0.929 109 K CB 0.115 32.582 32.500 -0.054 0.000 0.713 109 K HN 0.374 nan 8.250 nan 0.000 0.439 110 K N 0.569 120.927 120.400 -0.071 0.000 2.371 110 K HA 0.320 4.640 4.320 -0.000 0.000 0.251 110 K C -2.668 173.888 176.600 -0.074 0.000 0.934 110 K CA -2.369 53.880 56.287 -0.065 0.000 0.798 110 K CB 1.626 34.098 32.500 -0.047 0.000 1.204 110 K HN -0.080 nan 8.250 nan 0.000 0.427 111 P HA 0.003 nan 4.420 nan 0.000 0.266 111 P C 0.086 177.322 177.300 -0.108 0.000 1.195 111 P CA -0.347 62.693 63.100 -0.099 0.000 0.768 111 P CB 0.543 32.176 31.700 -0.111 0.000 0.838 112 V N -0.172 119.674 119.914 -0.113 0.000 2.863 112 V HA 0.738 4.858 4.120 -0.000 0.000 0.307 112 V C 0.025 175.972 176.094 -0.245 0.000 1.061 112 V CA -1.020 61.225 62.300 -0.092 0.000 1.024 112 V CB 0.856 32.697 31.823 0.030 0.000 1.049 112 V HN 0.692 nan 8.190 nan 0.000 0.471 113 A N 3.557 126.292 122.820 -0.142 0.000 2.274 113 A HA 0.757 5.076 4.320 -0.000 0.000 0.309 113 A C -0.359 177.220 177.584 -0.010 0.000 1.226 113 A CA -0.455 51.480 52.037 -0.170 0.000 0.853 113 A CB -0.112 18.853 19.000 -0.058 0.000 1.146 113 A HN 0.691 nan 8.150 nan 0.000 0.518 114 F N 1.578 121.568 119.950 0.066 0.000 2.426 114 F HA 0.562 5.089 4.527 -0.000 0.000 0.309 114 F C 1.383 177.240 175.800 0.095 0.000 1.246 114 F CA 0.261 58.318 58.000 0.095 0.000 1.229 114 F CB 0.701 39.771 39.000 0.118 0.000 1.255 114 F HN 0.826 nan 8.300 nan 0.000 0.558 115 S N -1.334 114.558 115.700 0.319 0.000 2.671 115 S HA 0.222 4.692 4.470 -0.000 0.000 0.270 115 S C -0.162 174.451 174.600 0.022 0.000 1.166 115 S CA -0.745 57.553 58.200 0.163 0.000 0.868 115 S CB 0.707 64.025 63.200 0.197 0.000 1.190 115 S HN 0.363 nan 8.310 nan 0.000 0.494 116 D N 0.072 120.361 120.400 -0.185 0.000 2.263 116 D HA 0.035 4.674 4.640 -0.000 0.000 0.208 116 D C 0.810 176.736 176.300 -0.624 0.000 0.971 116 D CA 1.576 55.277 54.000 -0.498 0.000 0.867 116 D CB -0.286 40.035 40.800 -0.798 0.000 0.929 116 D HN 0.601 nan 8.370 nan 0.000 0.492 117 Y N -0.645 119.646 120.300 -0.015 0.000 2.430 117 Y HA 0.346 4.896 4.550 -0.001 0.000 0.248 117 Y C 0.832 176.727 175.900 -0.009 0.000 1.108 117 Y CA -0.218 57.860 58.100 -0.037 0.000 1.264 117 Y CB 0.860 39.309 38.460 -0.020 0.000 1.172 117 Y HN -0.204 nan 8.280 nan 0.000 0.520 118 I N 0.667 121.346 120.570 0.182 0.000 2.439 118 I HA 0.348 4.518 4.170 -0.000 0.000 0.283 118 I C -1.234 175.010 176.117 0.211 0.000 1.023 118 I CA -0.495 60.928 61.300 0.205 0.000 1.100 118 I CB 1.291 39.455 38.000 0.274 0.000 1.238 118 I HN 0.047 nan 8.210 nan 0.000 0.445 119 H N 7.238 126.292 119.070 -0.027 0.000 3.029 119 H HA 0.422 4.978 4.556 -0.000 0.000 0.358 119 H C -2.886 172.448 175.328 0.009 0.000 1.129 119 H CA -1.187 54.743 56.048 -0.197 0.000 1.230 119 H CB 3.086 32.767 29.762 -0.134 0.000 1.827 119 H HN 0.222 nan 8.280 nan 0.000 0.530 120 P HA 0.077 nan 4.420 nan 0.000 0.274 120 P C -0.551 176.787 177.300 0.064 0.000 1.231 120 P CA -0.205 62.840 63.100 -0.092 0.000 0.790 120 P CB 1.776 33.325 31.700 -0.251 0.000 0.951 121 V N 2.793 122.681 119.914 -0.045 0.000 2.973 121 V HA 0.287 4.407 4.120 -0.000 0.000 0.314 121 V C -0.076 175.817 176.094 -0.335 0.000 1.066 121 V CA -0.477 61.515 62.300 -0.512 0.000 1.021 121 V CB 1.482 32.676 31.823 -1.047 0.000 1.076 121 V HN 0.705 nan 8.190 nan 0.000 0.462 122 C N 4.642 123.679 119.300 -0.438 0.000 2.398 122 C HA 0.537 4.996 4.460 -0.000 0.000 0.364 122 C C 0.065 174.932 174.990 -0.206 0.000 1.219 122 C CA -0.840 57.937 59.018 -0.403 0.000 2.312 122 C CB 0.254 27.468 27.740 -0.877 0.000 2.428 122 C HN 0.703 nan 8.230 nan 0.000 0.564 123 L N 4.404 125.614 121.223 -0.021 0.000 2.317 123 L HA 0.432 4.772 4.340 -0.000 0.000 0.281 123 L C -1.869 175.221 176.870 0.367 0.000 1.024 123 L CA -1.409 53.528 54.840 0.163 0.000 0.810 123 L CB 1.586 43.722 42.059 0.129 0.000 1.240 123 L HN 0.467 nan 8.230 nan 0.000 0.427 124 P HA 0.075 nan 4.420 nan 0.000 0.272 124 P C -1.429 176.025 177.300 0.257 0.000 1.223 124 P CA -0.327 62.964 63.100 0.317 0.000 0.784 124 P CB 0.854 32.624 31.700 0.118 0.000 0.923 125 D N 0.542 120.981 120.400 0.064 0.000 2.478 125 D HA 0.258 4.898 4.640 -0.000 0.000 0.263 125 D C 1.489 177.645 176.300 -0.241 0.000 1.153 125 D CA -0.866 53.172 54.000 0.062 0.000 1.038 125 D CB 0.925 41.747 40.800 0.037 0.000 1.120 125 D HN 0.127 nan 8.370 nan 0.000 0.564 126 R N -0.342 120.052 120.500 -0.177 0.000 2.097 126 R HA -0.208 4.132 4.340 -0.000 0.000 0.236 126 R C 2.468 178.527 176.300 -0.402 0.000 1.135 126 R CA 2.379 58.230 56.100 -0.415 0.000 0.934 126 R CB -1.086 29.174 30.300 -0.066 0.000 0.846 126 R HN 0.786 nan 8.270 nan 0.000 0.431 127 E N 1.036 121.099 120.200 -0.228 0.000 2.038 127 E HA -0.117 4.233 4.350 -0.000 0.000 0.195 127 E C 1.005 177.454 176.600 -0.252 0.000 1.000 127 E CA 1.579 57.861 56.400 -0.196 0.000 0.803 127 E CB -1.007 28.616 29.700 -0.129 0.000 0.750 127 E HN 0.360 nan 8.360 nan 0.000 0.448 128 T N 1.040 115.411 114.554 -0.306 0.000 2.793 128 T HA 0.335 4.685 4.350 -0.000 0.000 0.289 128 T C 0.413 174.887 174.700 -0.377 0.000 0.956 128 T CA 0.727 62.589 62.100 -0.397 0.000 1.177 128 T CB 0.460 68.933 68.868 -0.659 0.000 0.897 128 T HN 0.481 nan 8.240 nan 0.000 0.533 129 L N 2.561 123.743 121.223 -0.068 0.000 2.013 129 L HA -0.093 4.247 4.340 -0.000 0.000 0.488 129 L C 0.437 177.298 176.870 -0.014 0.000 0.731 129 L CA 0.568 55.427 54.840 0.032 0.000 2.934 129 L CB -1.214 40.797 42.059 -0.081 0.000 0.872 129 L HN 0.550 nan 8.230 nan 0.000 0.691 130 L N 2.349 123.463 121.223 -0.182 0.000 2.423 130 L HA 0.400 4.740 4.340 -0.000 0.000 0.249 130 L C 0.292 176.957 176.870 -0.342 0.000 1.276 130 L CA 1.067 55.717 54.840 -0.317 0.000 1.199 130 L CB -0.303 41.515 42.059 -0.402 0.000 1.407 130 L HN 0.199 nan 8.230 nan 0.000 0.410 131 Q N 1.926 121.459 119.800 -0.445 0.000 2.372 131 Q HA 0.667 5.007 4.340 -0.000 0.000 0.273 131 Q C -0.218 175.442 176.000 -0.566 0.000 1.078 131 Q CA -1.006 54.441 55.803 -0.594 0.000 0.806 131 Q CB 1.964 30.145 28.738 -0.928 0.000 1.332 131 Q HN 0.519 nan 8.270 nan 0.000 0.435 132 A N 0.744 123.336 122.820 -0.381 0.000 2.587 132 A HA 0.329 4.649 4.320 -0.000 0.000 0.233 132 A C 1.280 178.742 177.584 -0.203 0.000 1.049 132 A CA 1.430 53.316 52.037 -0.252 0.000 0.754 132 A CB -0.670 18.217 19.000 -0.188 0.000 0.977 132 A HN 1.119 nan 8.150 nan 0.000 0.509 133 G N 0.546 109.300 108.800 -0.076 0.000 2.383 133 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.229 133 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.229 133 G C 0.199 175.214 174.900 0.190 0.000 1.089 133 G CA 0.438 45.569 45.100 0.052 0.000 0.640 133 G HN 0.909 nan 8.290 nan 0.000 0.510 134 Y N 2.387 122.651 120.300 -0.061 0.000 2.526 134 Y HA 0.476 5.026 4.550 -0.000 0.000 0.330 134 Y C 1.223 177.101 175.900 -0.037 0.000 1.156 134 Y CA -0.493 57.574 58.100 -0.056 0.000 1.419 134 Y CB 0.447 38.859 38.460 -0.080 0.000 1.250 134 Y HN 0.195 nan 8.280 nan 0.000 0.540 135 K N 2.133 122.597 120.400 0.107 0.000 2.156 135 K HA 0.619 4.939 4.320 -0.000 0.000 0.271 135 K C 0.418 177.012 176.600 -0.009 0.000 0.995 135 K CA -0.514 55.798 56.287 0.042 0.000 0.890 135 K CB 1.411 33.919 32.500 0.012 0.000 1.073 135 K HN 0.846 nan 8.250 nan 0.000 0.454 136 G N 1.325 110.054 108.800 -0.118 0.000 2.597 136 G HA2 0.503 4.463 3.960 -0.000 0.000 0.317 136 G HA3 0.503 4.463 3.960 -0.000 0.000 0.317 136 G C -1.273 173.251 174.900 -0.627 0.000 1.230 136 G CA -0.647 44.114 45.100 -0.565 0.000 0.996 136 G HN 0.537 nan 8.290 nan 0.000 0.490 137 R N -0.464 119.673 120.500 -0.606 0.000 2.599 137 R HA 0.630 4.970 4.340 -0.000 0.000 0.295 137 R C -1.576 174.534 176.300 -0.317 0.000 0.963 137 R CA -0.443 55.472 56.100 -0.308 0.000 0.883 137 R CB 2.078 32.343 30.300 -0.059 0.000 1.171 137 R HN 0.320 nan 8.270 nan 0.000 0.450 138 V N 2.905 122.734 119.914 -0.142 0.000 2.628 138 V HA 0.559 4.679 4.120 -0.000 0.000 0.306 138 V C -0.309 175.785 176.094 -0.001 0.000 1.045 138 V CA -0.608 61.701 62.300 0.016 0.000 0.905 138 V CB 2.013 33.948 31.823 0.187 0.000 0.997 138 V HN 1.019 nan 8.190 nan 0.000 0.436 139 T N 0.262 114.814 114.554 -0.002 0.000 2.903 139 T HA 0.947 5.297 4.350 -0.000 0.000 0.299 139 T C -0.284 174.329 174.700 -0.146 0.000 1.093 139 T CA -0.283 61.749 62.100 -0.114 0.000 1.002 139 T CB 2.105 70.867 68.868 -0.178 0.000 1.127 139 T HN 1.461 nan 8.240 nan 0.000 0.488 140 G N -0.166 108.453 108.800 -0.300 0.000 2.328 140 G HA2 0.418 4.378 3.960 -0.000 0.000 0.295 140 G HA3 0.418 4.378 3.960 -0.000 0.000 0.295 140 G C -1.223 173.467 174.900 -0.349 0.000 1.413 140 G CA -0.838 44.096 45.100 -0.277 0.000 0.817 140 G HN 0.670 nan 8.290 nan 0.000 0.546 141 W N 1.043 122.365 121.300 0.037 0.000 3.123 141 W HA 0.364 5.024 4.660 -0.000 0.000 0.383 141 W C 1.124 177.664 176.519 0.035 0.000 1.102 141 W CA -0.105 57.255 57.345 0.024 0.000 1.865 141 W CB 0.839 30.316 29.460 0.027 0.000 1.111 141 W HN 0.813 nan 8.180 nan 0.000 0.621 142 G N 1.502 110.420 108.800 0.198 0.000 2.631 142 G HA2 -0.019 3.941 3.960 -0.000 0.000 0.271 142 G HA3 -0.019 3.941 3.960 -0.000 0.000 0.271 142 G C 0.364 175.329 174.900 0.108 0.000 1.302 142 G CA -0.483 44.704 45.100 0.146 0.000 1.002 142 G HN -0.087 nan 8.290 nan 0.000 0.519 143 N N -0.492 118.261 118.700 0.088 0.000 2.345 143 N HA -0.026 4.714 4.740 -0.000 0.000 0.243 143 N C 1.388 176.934 175.510 0.059 0.000 1.246 143 N CA -0.070 53.022 53.050 0.069 0.000 0.863 143 N CB 1.055 39.578 38.487 0.060 0.000 1.096 143 N HN 0.328 nan 8.380 nan 0.000 0.446 144 L N 0.258 121.512 121.223 0.051 0.000 2.478 144 L HA 0.007 4.347 4.340 -0.000 0.000 0.223 144 L C 0.663 177.558 176.870 0.041 0.000 1.140 144 L CA 0.780 55.646 54.840 0.043 0.000 0.842 144 L CB -0.298 41.785 42.059 0.039 0.000 0.953 144 L HN 0.606 nan 8.230 nan 0.000 0.452 145 K N -1.959 118.466 120.400 0.041 0.000 2.607 145 K HA 0.143 4.463 4.320 -0.000 0.000 0.287 145 K C 0.092 176.714 176.600 0.038 0.000 0.996 145 K CA -0.701 55.609 56.287 0.038 0.000 0.876 145 K CB 1.428 33.947 32.500 0.032 0.000 1.496 145 K HN -0.225 nan 8.250 nan 0.000 0.415 146 E N 0.378 120.600 120.200 0.036 0.000 2.097 146 E HA -0.202 4.148 4.350 -0.000 0.000 0.196 146 E C 0.311 176.930 176.600 0.032 0.000 1.000 146 E CA 2.528 58.949 56.400 0.035 0.000 0.804 146 E CB 0.104 29.823 29.700 0.032 0.000 0.740 146 E HN 0.863 nan 8.360 nan 0.000 0.454 151 Q N 0.849 120.680 119.800 0.052 0.000 2.359 151 Q HA 0.630 4.969 4.340 -0.000 0.000 0.275 151 Q C -2.536 173.506 176.000 0.070 0.000 1.082 151 Q CA -1.865 53.980 55.803 0.070 0.000 0.849 151 Q CB 2.518 31.306 28.738 0.082 0.000 1.377 151 Q HN 0.151 nan 8.270 nan 0.000 0.452 152 P HA 0.078 nan 4.420 nan 0.000 0.279 152 P C -0.284 177.071 177.300 0.092 0.000 1.252 152 P CA -0.354 62.791 63.100 0.076 0.000 0.811 152 P CB 1.564 33.304 31.700 0.067 0.000 1.035 153 S N 0.532 116.268 115.700 0.061 0.000 2.439 153 S HA 0.080 4.550 4.470 -0.000 0.000 0.224 153 S C 1.073 175.705 174.600 0.053 0.000 1.029 153 S CA 0.635 58.867 58.200 0.054 0.000 0.946 153 S CB -0.839 62.383 63.200 0.037 0.000 0.797 153 S HN 0.503 nan 8.310 nan 0.000 0.504 154 V N -1.359 118.558 119.914 0.005 0.000 3.126 154 V HA 0.728 4.848 4.120 -0.000 0.000 0.314 154 V C -0.200 175.812 176.094 -0.136 0.000 1.138 154 V CA -1.608 60.605 62.300 -0.145 0.000 1.034 154 V CB 1.067 32.600 31.823 -0.483 0.000 1.075 154 V HN 0.296 nan 8.190 nan 0.000 0.442 155 L N 2.536 123.571 121.223 -0.313 0.000 2.578 155 L HA 0.262 4.602 4.340 -0.000 0.000 0.279 155 L C 0.221 176.855 176.870 -0.392 0.000 1.227 155 L CA 1.095 55.540 54.840 -0.658 0.000 0.900 155 L CB -0.160 41.509 42.059 -0.649 0.000 1.144 155 L HN 0.840 nan 8.230 nan 0.000 0.496 156 Q N 3.748 123.320 119.800 -0.380 0.000 2.235 156 Q HA 0.586 4.925 4.340 -0.000 0.000 0.256 156 Q C -1.053 174.841 176.000 -0.177 0.000 0.951 156 Q CA -0.481 55.205 55.803 -0.195 0.000 0.890 156 Q CB 2.297 30.965 28.738 -0.117 0.000 1.279 156 Q HN 0.586 nan 8.270 nan 0.000 0.444 157 V N 1.442 121.296 119.914 -0.099 0.000 2.841 157 V HA 0.771 4.891 4.120 -0.000 0.000 0.310 157 V C -1.562 174.518 176.094 -0.023 0.000 1.090 157 V CA -0.660 61.595 62.300 -0.075 0.000 0.930 157 V CB 2.372 34.146 31.823 -0.081 0.000 1.014 157 V HN 0.525 nan 8.190 nan 0.000 0.425 158 V N 5.969 125.880 119.914 -0.006 0.000 2.891 158 V HA 0.619 4.739 4.120 -0.000 0.000 0.304 158 V C -1.317 174.789 176.094 0.020 0.000 1.171 158 V CA -0.703 61.616 62.300 0.033 0.000 0.943 158 V CB 2.645 34.507 31.823 0.065 0.000 1.037 158 V HN 0.982 nan 8.190 nan 0.000 0.427 159 N N 6.114 124.843 118.700 0.048 0.000 2.426 159 N HA 0.675 5.415 4.740 -0.000 0.000 0.275 159 N C -1.099 174.412 175.510 0.001 0.000 1.019 159 N CA -0.119 52.939 53.050 0.014 0.000 0.941 159 N CB 1.774 40.294 38.487 0.054 0.000 1.123 159 N HN 0.582 nan 8.380 nan 0.000 0.486 160 L N 2.914 124.087 121.223 -0.084 0.000 2.401 160 L HA 0.571 4.911 4.340 -0.000 0.000 0.266 160 L C -2.346 174.444 176.870 -0.133 0.000 0.991 160 L CA -1.930 52.799 54.840 -0.184 0.000 0.818 160 L CB 3.017 45.066 42.059 -0.015 0.000 1.321 160 L HN 0.259 nan 8.230 nan 0.000 0.413 161 P HA 0.264 nan 4.420 nan 0.000 0.284 161 P C -0.494 176.765 177.300 -0.069 0.000 1.253 161 P CA -0.303 62.720 63.100 -0.128 0.000 0.800 161 P CB 1.377 32.968 31.700 -0.181 0.000 0.961 162 I N 2.234 122.787 120.570 -0.029 0.000 2.692 162 I HA 0.069 4.239 4.170 -0.000 0.000 0.284 162 I C 0.638 176.650 176.117 -0.176 0.000 1.159 162 I CA -0.097 61.133 61.300 -0.117 0.000 1.423 162 I CB 0.660 38.549 38.000 -0.184 0.000 1.380 162 I HN 0.073 nan 8.210 nan 0.000 0.580 163 V N 5.549 125.319 119.914 -0.241 0.000 2.630 163 V HA 0.188 4.308 4.120 -0.000 0.000 0.305 163 V C -0.014 175.929 176.094 -0.252 0.000 1.046 163 V CA -0.917 61.194 62.300 -0.315 0.000 0.934 163 V CB 1.778 33.237 31.823 -0.607 0.000 1.003 163 V HN 0.695 nan 8.190 nan 0.000 0.451 164 E N 4.807 124.882 120.200 -0.209 0.000 2.415 164 E HA 0.077 4.426 4.350 -0.000 0.000 0.263 164 E C 0.757 177.284 176.600 -0.121 0.000 0.995 164 E CA -0.198 56.115 56.400 -0.146 0.000 0.915 164 E CB 0.665 30.301 29.700 -0.107 0.000 0.951 164 E HN 0.496 nan 8.360 nan 0.000 0.449 165 R N 2.576 123.033 120.500 -0.073 0.000 2.136 165 R HA -0.177 4.163 4.340 -0.000 0.000 0.242 165 R C -0.568 175.735 176.300 0.006 0.000 1.131 165 R CA 2.198 58.288 56.100 -0.016 0.000 0.937 165 R CB -1.657 28.654 30.300 0.017 0.000 0.863 165 R HN 0.525 nan 8.270 nan 0.000 0.435 166 P HA -0.145 nan 4.420 nan 0.000 0.216 166 P C 1.620 178.938 177.300 0.029 0.000 1.154 166 P CA 1.490 64.603 63.100 0.021 0.000 0.865 166 P CB -0.162 31.544 31.700 0.010 0.000 0.789 167 V N -0.036 119.872 119.914 -0.009 0.000 2.490 167 V HA -0.229 3.891 4.120 -0.000 0.000 0.250 167 V C 2.955 179.063 176.094 0.024 0.000 1.061 167 V CA 1.914 64.213 62.300 -0.002 0.000 1.064 167 V CB -1.498 30.279 31.823 -0.076 0.000 0.670 167 V HN 0.188 nan 8.190 nan 0.000 0.461 168 c N -0.517 118.064 118.600 -0.031 0.000 2.453 168 c HA -0.111 4.459 4.570 -0.000 0.000 0.277 168 c C 2.788 177.041 174.090 0.273 0.000 1.262 168 c CA 0.855 57.230 56.329 0.076 0.000 1.718 168 c CB -0.841 41.664 42.510 -0.008 0.000 2.031 168 c HN 0.512 nan 8.230 nan 0.000 0.480 169 K N 0.957 121.473 120.400 0.193 0.000 2.113 169 K HA -0.193 4.127 4.320 -0.000 0.000 0.208 169 K C 1.239 177.935 176.600 0.161 0.000 1.047 169 K CA 1.795 58.191 56.287 0.182 0.000 0.928 169 K CB -0.426 32.147 32.500 0.121 0.000 0.716 169 K HN 0.486 nan 8.250 nan 0.000 0.446 170 D N -0.200 120.287 120.400 0.146 0.000 2.289 170 D HA -0.067 4.573 4.640 -0.000 0.000 0.207 170 D C 1.784 178.181 176.300 0.162 0.000 0.966 170 D CA 0.994 55.072 54.000 0.130 0.000 0.868 170 D CB 0.064 40.926 40.800 0.104 0.000 0.943 170 D HN 0.308 nan 8.370 nan 0.000 0.514 171 S N -0.828 115.014 115.700 0.237 0.000 2.507 171 S HA -0.042 4.428 4.470 -0.000 0.000 0.235 171 S C 1.046 175.774 174.600 0.213 0.000 0.988 171 S CA 0.434 58.789 58.200 0.259 0.000 0.944 171 S CB 0.042 63.508 63.200 0.443 0.000 0.762 171 S HN 0.137 nan 8.310 nan 0.000 0.526 172 T N -0.167 114.511 114.554 0.207 0.000 2.900 172 T HA 0.484 4.834 4.350 -0.000 0.000 0.303 172 T C 0.242 175.004 174.700 0.104 0.000 1.142 172 T CA -0.933 61.261 62.100 0.158 0.000 1.007 172 T CB 1.367 70.350 68.868 0.192 0.000 1.156 172 T HN 0.013 nan 8.240 nan 0.000 0.490 173 R N 1.985 122.523 120.500 0.063 0.000 2.200 173 R HA 0.261 4.601 4.340 -0.000 0.000 0.208 173 R C 0.804 177.104 176.300 0.000 0.000 1.033 173 R CA 0.200 56.318 56.100 0.029 0.000 1.000 173 R CB -0.565 29.742 30.300 0.012 0.000 0.906 173 R HN 0.618 nan 8.270 nan 0.000 0.462 174 I N 2.574 123.135 120.570 -0.014 0.000 2.710 174 I HA -0.038 4.132 4.170 -0.000 0.000 0.286 174 I C 1.114 177.191 176.117 -0.067 0.000 1.181 174 I CA -0.078 61.162 61.300 -0.100 0.000 1.430 174 I CB 0.256 38.122 38.000 -0.224 0.000 1.367 174 I HN -0.076 nan 8.210 nan 0.000 0.577 175 R N 6.486 126.926 120.500 -0.100 0.000 2.489 175 R HA 0.336 4.676 4.340 -0.000 0.000 0.287 175 R C -0.880 175.410 176.300 -0.016 0.000 1.053 175 R CA 0.054 56.125 56.100 -0.049 0.000 1.036 175 R CB 0.379 30.640 30.300 -0.066 0.000 0.966 175 R HN 0.544 nan 8.270 nan 0.000 0.432 176 I N 3.562 124.169 120.570 0.062 0.000 2.493 176 I HA 0.294 4.464 4.170 -0.000 0.000 0.298 176 I C 0.457 176.649 176.117 0.126 0.000 0.998 176 I CA -0.700 60.687 61.300 0.145 0.000 1.137 176 I CB 2.174 40.311 38.000 0.227 0.000 1.310 176 I HN 0.793 nan 8.210 nan 0.000 0.445 177 T N -0.907 113.738 114.554 0.152 0.000 2.883 177 T HA 0.309 4.659 4.350 -0.000 0.000 0.284 177 T C 0.339 175.125 174.700 0.144 0.000 1.041 177 T CA -0.685 61.483 62.100 0.113 0.000 1.007 177 T CB 1.707 70.621 68.868 0.076 0.000 1.220 177 T HN 0.457 nan 8.240 nan 0.000 0.552 178 D N 0.373 120.834 120.400 0.102 0.000 2.347 178 D HA 0.007 4.647 4.640 -0.000 0.000 0.215 178 D C 0.968 177.344 176.300 0.128 0.000 0.976 178 D CA 0.391 54.455 54.000 0.106 0.000 0.884 178 D CB -0.030 40.795 40.800 0.043 0.000 0.915 178 D HN 0.437 nan 8.370 nan 0.000 0.526 179 N N 0.586 119.362 118.700 0.127 0.000 2.383 179 N HA 0.045 4.785 4.740 -0.000 0.000 0.192 179 N C 0.593 176.263 175.510 0.265 0.000 1.141 179 N CA 0.263 53.404 53.050 0.152 0.000 0.851 179 N CB 0.447 38.971 38.487 0.061 0.000 0.976 179 N HN 0.408 nan 8.380 nan 0.000 0.465 180 M N -0.798 118.984 119.600 0.303 0.000 2.631 180 M HA 0.629 5.109 4.480 -0.000 0.000 0.288 180 M C -1.249 175.253 176.300 0.336 0.000 1.260 180 M CA -1.152 54.319 55.300 0.285 0.000 0.842 180 M CB 2.473 35.267 32.600 0.324 0.000 1.743 180 M HN -0.134 nan 8.290 nan 0.000 0.461 181 F N -0.208 119.791 119.950 0.082 0.000 2.686 181 F HA 0.875 5.402 4.527 -0.000 0.000 0.311 181 F C -1.259 174.352 175.800 -0.315 0.000 1.128 181 F CA -1.265 56.670 58.000 -0.109 0.000 0.946 181 F CB 0.923 39.785 39.000 -0.230 0.000 1.336 181 F HN 1.083 nan 8.300 nan 0.000 0.457 182 c N 1.789 120.194 118.600 -0.325 0.000 2.779 182 c HA 1.039 5.609 4.570 -0.000 0.000 0.314 182 c C -0.583 173.318 174.090 -0.314 0.000 1.231 182 c CA 0.034 55.948 56.329 -0.691 0.000 1.652 182 c CB 0.828 42.475 42.510 -1.438 0.000 2.198 182 c HN 1.659 nan 8.230 nan 0.000 0.483 183 A N 1.244 123.944 122.820 -0.201 0.000 2.549 183 A HA 0.754 5.074 4.320 -0.000 0.000 0.297 183 A C -1.580 176.050 177.584 0.076 0.000 1.061 183 A CA -0.472 51.515 52.037 -0.083 0.000 0.690 183 A CB 0.662 19.632 19.000 -0.051 0.000 1.287 183 A HN 0.910 nan 8.150 nan 0.000 0.402 184 Y N 0.783 121.205 120.300 0.203 0.000 2.326 184 Y HA 0.322 4.872 4.550 -0.000 0.000 0.333 184 Y C 1.622 177.650 175.900 0.214 0.000 1.240 184 Y CA 0.421 58.623 58.100 0.170 0.000 1.365 184 Y CB 1.118 39.639 38.460 0.102 0.000 1.289 184 Y HN 0.802 nan 8.280 nan 0.000 0.548 185 K N 1.625 122.254 120.400 0.382 0.000 2.404 185 K HA 0.053 4.372 4.320 -0.000 0.000 0.194 185 K C -0.259 176.443 176.600 0.171 0.000 1.023 185 K CA 0.124 56.575 56.287 0.274 0.000 1.094 185 K CB 0.039 32.684 32.500 0.242 0.000 0.841 185 K HN 0.629 nan 8.250 nan 0.000 0.523 186 K N 1.148 121.345 120.400 -0.338 0.000 4.127 186 K HA -0.259 4.061 4.320 -0.000 0.000 0.554 186 K C -0.413 176.063 176.600 -0.207 0.000 2.533 186 K CA 1.234 57.240 56.287 -0.468 0.000 1.971 186 K CB -0.104 31.724 32.500 -1.121 0.000 1.601 186 K HN 0.298 nan 8.250 nan 0.000 0.443 187 R N -0.249 120.246 120.500 -0.007 0.000 3.029 187 R HA 0.781 5.121 4.340 -0.000 0.000 0.239 187 R C -0.125 176.329 176.300 0.255 0.000 1.351 187 R CA -0.670 55.524 56.100 0.157 0.000 1.052 187 R CB 1.973 32.318 30.300 0.076 0.000 1.354 187 R HN 0.853 nan 8.270 nan 0.000 0.499 188 G N 0.707 109.624 108.800 0.195 0.000 2.351 188 G HA2 0.262 4.222 3.960 -0.000 0.000 0.472 188 G HA3 0.262 4.222 3.960 -0.000 0.000 0.472 188 G C -2.003 172.985 174.900 0.147 0.000 1.570 188 G CA -0.631 44.571 45.100 0.170 0.000 0.921 188 G HN 0.595 nan 8.290 nan 0.000 0.674 189 D N -0.653 119.820 120.400 0.122 0.000 2.798 189 D HA 0.715 5.355 4.640 -0.000 0.000 0.265 189 D C 0.076 176.441 176.300 0.108 0.000 1.223 189 D CA 0.660 54.733 54.000 0.122 0.000 0.743 189 D CB 1.370 42.223 40.800 0.089 0.000 1.276 189 D HN 1.303 nan 8.370 nan 0.000 0.421 190 A N 0.205 123.089 122.820 0.106 0.000 2.264 190 A HA 0.769 5.089 4.320 -0.000 0.000 0.304 190 A C -0.107 177.509 177.584 0.053 0.000 1.100 190 A CA -0.243 51.843 52.037 0.081 0.000 0.839 190 A CB 0.941 19.981 19.000 0.067 0.000 1.121 190 A HN 0.664 nan 8.150 nan 0.000 0.496 191 c N -0.651 117.985 118.600 0.060 0.000 3.335 191 c HA 0.569 5.139 4.570 -0.000 0.000 0.356 191 c C 0.017 174.154 174.090 0.078 0.000 1.570 191 c CA -0.502 55.864 56.329 0.062 0.000 1.271 191 c CB 1.067 43.613 42.510 0.061 0.000 1.873 191 c HN 1.040 nan 8.230 nan 0.000 0.439 192 E N 0.122 120.370 120.200 0.080 0.000 2.529 192 E HA 0.341 4.691 4.350 -0.000 0.000 0.259 192 E C 1.030 177.688 176.600 0.098 0.000 0.966 192 E CA 1.618 58.072 56.400 0.091 0.000 0.937 192 E CB 0.027 29.773 29.700 0.076 0.000 0.923 192 E HN 1.306 nan 8.360 nan 0.000 0.468 193 G N 4.417 113.284 108.800 0.112 0.000 2.254 193 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.225 193 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.225 193 G C 0.657 175.645 174.900 0.147 0.000 1.003 193 G CA 0.255 45.430 45.100 0.125 0.000 0.622 193 G HN 0.664 nan 8.290 nan 0.000 0.507 194 D N 1.332 121.808 120.400 0.128 0.000 2.333 194 D HA 0.378 5.018 4.640 -0.000 0.000 0.208 194 D C 1.846 178.218 176.300 0.121 0.000 0.984 194 D CA 0.878 54.952 54.000 0.123 0.000 0.873 194 D CB -0.063 40.794 40.800 0.096 0.000 0.935 194 D HN 0.871 nan 8.370 nan 0.000 0.521 195 A N 0.118 123.009 122.820 0.118 0.000 2.586 195 A HA 0.322 4.642 4.320 -0.000 0.000 0.231 195 A C 1.672 179.295 177.584 0.064 0.000 1.055 195 A CA 1.153 53.252 52.037 0.104 0.000 0.756 195 A CB -0.090 18.982 19.000 0.121 0.000 0.988 195 A HN 0.400 nan 8.150 nan 0.000 0.509 196 G N 1.094 109.931 108.800 0.062 0.000 2.284 196 G HA2 -0.027 3.932 3.960 -0.000 0.000 0.247 196 G HA3 -0.027 3.932 3.960 -0.000 0.000 0.247 196 G C 1.167 176.155 174.900 0.147 0.000 1.012 196 G CA 0.639 45.786 45.100 0.078 0.000 0.618 196 G HN 2.177 nan 8.290 nan 0.000 0.521 197 G N 1.419 110.316 108.800 0.162 0.000 2.664 197 G HA2 0.508 4.467 3.960 -0.000 0.000 0.242 197 G HA3 0.508 4.467 3.960 -0.000 0.000 0.242 197 G C -1.847 173.192 174.900 0.233 0.000 1.225 197 G CA 0.122 45.335 45.100 0.189 0.000 0.849 197 G HN 0.462 nan 8.290 nan 0.000 0.581 198 P HA 0.315 nan 4.420 nan 0.000 0.290 198 P C -1.438 176.042 177.300 0.299 0.000 1.275 198 P CA -0.628 62.633 63.100 0.268 0.000 0.841 198 P CB 1.642 33.478 31.700 0.227 0.000 1.042 199 F N 4.699 124.755 119.950 0.176 0.000 2.332 199 F HA 0.363 4.890 4.527 -0.000 0.000 0.368 199 F C -0.438 175.429 175.800 0.111 0.000 1.110 199 F CA -0.665 57.395 58.000 0.100 0.000 1.087 199 F CB 0.611 39.590 39.000 -0.034 0.000 1.235 199 F HN 0.146 nan 8.300 nan 0.000 0.470 200 V N 4.452 124.331 119.914 -0.060 0.000 2.850 200 V HA 0.712 4.832 4.120 -0.000 0.000 0.315 200 V C -0.602 175.540 176.094 0.080 0.000 1.064 200 V CA -0.873 61.479 62.300 0.086 0.000 0.979 200 V CB 2.017 33.930 31.823 0.150 0.000 1.039 200 V HN 0.801 nan 8.190 nan 0.000 0.452 201 M N 2.505 122.237 119.600 0.220 0.000 2.433 201 M HA 0.501 4.981 4.480 -0.000 0.000 0.290 201 M C -0.935 175.364 176.300 -0.002 0.000 1.173 201 M CA -0.553 54.812 55.300 0.108 0.000 0.905 201 M CB 2.691 35.322 32.600 0.052 0.000 1.692 201 M HN 0.805 nan 8.290 nan 0.000 0.462 202 K N 1.339 121.507 120.400 -0.388 0.000 2.248 202 K HA 0.356 4.676 4.320 -0.000 0.000 0.281 202 K C 0.298 176.677 176.600 -0.367 0.000 1.054 202 K CA -0.117 55.715 56.287 -0.759 0.000 0.903 202 K CB 1.457 33.172 32.500 -1.310 0.000 1.077 202 K HN 0.735 nan 8.250 nan 0.000 0.474 203 S N 3.829 119.407 115.700 -0.204 0.000 2.154 203 S HA -0.146 4.324 4.470 -0.000 0.000 0.154 203 S C 0.659 175.153 174.600 -0.177 0.000 1.392 203 S CA 1.277 59.388 58.200 -0.148 0.000 2.418 203 S CB -0.276 62.912 63.200 -0.020 0.000 0.325 203 S HN 1.013 nan 8.310 nan 0.000 0.348 204 N N 1.594 120.282 118.700 -0.021 0.000 2.231 204 N HA -0.322 4.418 4.740 -0.000 0.000 0.232 204 N C 0.245 175.745 175.510 -0.016 0.000 1.357 204 N CA 1.817 54.868 53.050 0.002 0.000 0.795 204 N CB -2.212 36.304 38.487 0.049 0.000 1.266 204 N HN 0.781 nan 8.380 nan 0.000 0.616 205 N N -2.290 116.372 118.700 -0.063 0.000 2.863 205 N HA -0.244 4.496 4.740 -0.000 0.000 0.245 205 N C -0.945 174.483 175.510 -0.137 0.000 1.001 205 N CA 1.490 54.471 53.050 -0.115 0.000 0.901 205 N CB -0.760 37.688 38.487 -0.066 0.000 1.124 205 N HN 0.722 nan 8.380 nan 0.000 0.582 206 R N -0.883 119.575 120.500 -0.070 0.000 2.532 206 R HA 0.396 4.735 4.340 -0.000 0.000 0.272 206 R C -0.523 175.695 176.300 -0.137 0.000 1.032 206 R CA -0.429 55.628 56.100 -0.072 0.000 1.089 206 R CB 0.520 30.762 30.300 -0.096 0.000 1.098 206 R HN 0.123 nan 8.270 nan 0.000 0.526 207 W N 1.573 122.783 121.300 -0.150 0.000 2.338 207 W HA 0.275 4.935 4.660 -0.000 0.000 0.307 207 W C -0.580 175.693 176.519 -0.409 0.000 1.167 207 W CA -0.059 57.169 57.345 -0.195 0.000 1.208 207 W CB 0.555 29.853 29.460 -0.270 0.000 1.228 207 W HN 0.385 nan 8.180 nan 0.000 0.499 208 Y N 1.397 121.695 120.300 -0.003 0.000 2.409 208 Y HA 0.231 4.781 4.550 0.000 0.000 0.339 208 Y C 0.248 176.135 175.900 -0.023 0.000 1.033 208 Y CA -1.307 56.765 58.100 -0.046 0.000 1.094 208 Y CB 1.718 40.162 38.460 -0.026 0.000 1.210 208 Y HN 0.305 nan 8.280 nan 0.000 0.456 209 Q N 3.460 123.316 119.800 0.094 0.000 2.377 209 Q HA 0.208 4.548 4.340 -0.000 0.000 0.249 209 Q C 0.000 176.140 176.000 0.232 0.000 1.005 209 Q CA -0.406 55.470 55.803 0.123 0.000 0.912 209 Q CB 0.609 29.382 28.738 0.058 0.000 1.223 209 Q HN 0.764 nan 8.270 nan 0.000 0.459 210 M N 1.908 121.683 119.600 0.291 0.000 2.435 210 M HA 0.263 4.743 4.480 -0.000 0.000 0.265 210 M C 0.761 177.263 176.300 0.336 0.000 1.104 210 M CA 0.591 56.035 55.300 0.240 0.000 1.140 210 M CB 0.087 32.760 32.600 0.120 0.000 1.372 210 M HN 0.589 nan 8.290 nan 0.000 0.456 211 G N 0.101 109.180 108.800 0.464 0.000 2.788 211 G HA2 0.745 4.705 3.960 -0.000 0.000 0.293 211 G HA3 0.745 4.705 3.960 -0.000 0.000 0.293 211 G C -1.488 173.638 174.900 0.377 0.000 1.392 211 G CA -0.620 44.743 45.100 0.439 0.000 0.810 211 G HN 0.135 nan 8.290 nan 0.000 0.508 212 I N 0.502 121.261 120.570 0.315 0.000 2.499 212 I HA 0.259 4.429 4.170 -0.000 0.000 0.288 212 I C -0.128 176.137 176.117 0.246 0.000 1.048 212 I CA -1.015 60.453 61.300 0.280 0.000 1.062 212 I CB 2.354 40.474 38.000 0.200 0.000 1.238 212 I HN 0.148 nan 8.210 nan 0.000 0.426 213 V N 4.907 124.968 119.914 0.244 0.000 2.509 213 V HA -0.049 4.071 4.120 -0.000 0.000 0.297 213 V C 0.905 176.988 176.094 -0.017 0.000 1.014 213 V CA 0.887 63.171 62.300 -0.026 0.000 1.127 213 V CB 0.796 32.655 31.823 0.061 0.000 0.925 213 V HN 0.993 nan 8.190 nan 0.000 0.480 214 S N 5.266 120.881 115.700 -0.142 0.000 3.334 214 S HA 0.335 4.805 4.470 -0.000 0.000 0.224 214 S C -0.009 174.730 174.600 0.232 0.000 0.959 214 S CA 0.032 58.322 58.200 0.150 0.000 0.815 214 S CB 0.549 63.869 63.200 0.200 0.000 0.861 214 S HN 0.876 nan 8.310 nan 0.000 0.596 215 W N 0.028 121.279 121.300 -0.081 0.000 2.959 215 W HA 0.660 5.320 4.660 -0.000 0.000 0.358 215 W C -0.441 176.074 176.519 -0.007 0.000 1.228 215 W CA -0.513 56.787 57.345 -0.076 0.000 1.183 215 W CB 0.352 29.732 29.460 -0.132 0.000 1.467 215 W HN 0.534 nan 8.180 nan 0.000 0.578 216 G N 0.119 109.105 108.800 0.309 0.000 2.554 216 G HA2 0.494 4.454 3.960 -0.000 0.000 0.306 216 G HA3 0.494 4.454 3.960 -0.000 0.000 0.306 216 G C -2.018 173.077 174.900 0.324 0.000 1.320 216 G CA -0.806 44.398 45.100 0.174 0.000 0.800 216 G HN 0.513 nan 8.290 nan 0.000 0.481 220 c N 0.725 119.350 118.600 0.042 0.000 3.359 220 c HA 0.815 5.385 4.570 -0.000 0.000 0.194 220 c C 0.187 174.297 174.090 0.033 0.000 1.659 220 c CA -0.577 55.776 56.329 0.041 0.000 1.338 220 c CB -1.478 41.059 42.510 0.046 0.000 2.109 220 c HN 0.616 nan 8.230 nan 0.000 0.518 221 R N 0.389 120.884 120.500 -0.008 0.000 3.329 221 R HA 0.143 4.482 4.340 -0.000 0.000 0.251 221 R C -2.026 174.239 176.300 -0.059 0.000 1.023 221 R CA -0.678 55.410 56.100 -0.021 0.000 1.009 221 R CB 0.722 31.013 30.300 -0.014 0.000 1.250 221 R HN 0.258 nan 8.270 nan 0.000 0.518 222 D N 0.704 121.078 120.400 -0.043 0.000 2.455 222 D HA 0.194 4.834 4.640 -0.000 0.000 0.241 222 D C 1.441 177.680 176.300 -0.102 0.000 1.138 222 D CA 2.163 56.128 54.000 -0.059 0.000 0.877 222 D CB 1.112 41.899 40.800 -0.023 0.000 1.187 222 D HN 0.774 nan 8.370 nan 0.000 0.451 223 G N 1.692 110.392 108.800 -0.167 0.000 2.267 223 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.257 223 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.257 223 G C 0.422 175.093 174.900 -0.382 0.000 0.998 223 G CA 0.262 45.246 45.100 -0.193 0.000 0.620 223 G HN 0.444 nan 8.290 nan 0.000 0.529 224 K N -0.141 120.018 120.400 -0.402 0.000 2.139 224 K HA 0.762 5.082 4.320 -0.000 0.000 0.243 224 K C -0.774 175.437 176.600 -0.648 0.000 0.983 224 K CA -0.562 55.510 56.287 -0.358 0.000 0.890 224 K CB 1.273 33.716 32.500 -0.095 0.000 1.090 224 K HN 0.267 nan 8.250 nan 0.000 0.445 225 Y N -1.512 118.822 120.300 0.058 0.000 2.553 225 Y HA 0.429 4.979 4.550 -0.000 0.000 0.347 225 Y C 0.720 176.547 175.900 -0.122 0.000 1.019 225 Y CA -1.102 56.958 58.100 -0.066 0.000 1.032 225 Y CB 1.926 40.263 38.460 -0.205 0.000 1.284 225 Y HN 0.696 nan 8.280 nan 0.000 0.466 226 G N 1.017 109.810 108.800 -0.011 0.000 2.420 226 G HA2 0.497 4.457 3.960 -0.000 0.000 0.284 226 G HA3 0.497 4.457 3.960 -0.000 0.000 0.284 226 G C -1.534 173.070 174.900 -0.494 0.000 1.177 226 G CA -0.190 44.810 45.100 -0.167 0.000 0.841 226 G HN 0.307 nan 8.290 nan 0.000 0.527 227 F N 0.310 119.754 119.950 -0.843 0.000 2.469 227 F HA 0.566 5.093 4.527 -0.000 0.000 0.332 227 F C -0.498 174.703 175.800 -0.997 0.000 1.103 227 F CA -0.509 56.937 58.000 -0.923 0.000 0.979 227 F CB 2.070 40.162 39.000 -1.514 0.000 1.137 227 F HN 0.317 nan 8.300 nan 0.000 0.463 228 Y N -0.204 119.675 120.300 -0.702 0.000 2.499 228 Y HA 0.441 4.990 4.550 -0.000 0.000 0.347 228 Y C 0.163 175.754 175.900 -0.514 0.000 0.987 228 Y CA -1.556 56.131 58.100 -0.690 0.000 1.044 228 Y CB 1.485 39.238 38.460 -1.179 0.000 1.245 228 Y HN 0.405 nan 8.280 nan 0.000 0.461 229 T N 2.404 116.947 114.554 -0.019 0.000 2.870 229 T HA -0.026 4.324 4.350 -0.000 0.000 0.300 229 T C -0.181 174.658 174.700 0.232 0.000 0.989 229 T CA -0.132 62.041 62.100 0.121 0.000 1.139 229 T CB -0.130 68.828 68.868 0.150 0.000 0.920 229 T HN 0.459 nan 8.240 nan 0.000 0.537 230 H N 4.309 123.527 119.070 0.247 0.000 3.157 230 H HA 0.140 4.696 4.556 -0.000 0.000 0.260 230 H C 1.071 176.564 175.328 0.275 0.000 1.232 230 H CA -0.538 55.739 56.048 0.380 0.000 1.488 230 H CB -0.093 29.858 29.762 0.315 0.000 1.548 230 H HN 0.397 nan 8.280 nan 0.000 0.487 231 V N 5.943 126.135 119.914 0.462 0.000 2.255 231 V HA -0.308 3.812 4.120 -0.000 0.000 0.247 231 V C 2.240 178.550 176.094 0.361 0.000 1.051 231 V CA 2.001 64.520 62.300 0.366 0.000 1.018 231 V CB -0.902 31.111 31.823 0.318 0.000 0.641 231 V HN 0.614 nan 8.190 nan 0.000 0.445 232 F N 1.324 121.488 119.950 0.356 0.000 2.161 232 F HA -0.159 4.368 4.527 -0.000 0.000 0.300 232 F C 2.453 178.337 175.800 0.139 0.000 1.089 232 F CA 1.608 59.750 58.000 0.237 0.000 1.282 232 F CB -0.279 38.855 39.000 0.223 0.000 1.010 232 F HN -0.014 nan 8.300 nan 0.000 0.485 233 R N 0.028 120.480 120.500 -0.080 0.000 2.339 233 R HA 0.027 4.367 4.340 -0.000 0.000 0.199 233 R C 0.979 177.198 176.300 -0.135 0.000 1.018 233 R CA 0.656 56.597 56.100 -0.265 0.000 1.036 233 R CB -0.236 29.884 30.300 -0.301 0.000 0.899 233 R HN 0.382 nan 8.270 nan 0.000 0.473 234 L N -0.668 120.539 121.223 -0.026 0.000 3.069 234 L HA 0.170 4.510 4.340 -0.000 0.000 0.271 234 L C 1.773 178.734 176.870 0.153 0.000 1.201 234 L CA -0.090 54.823 54.840 0.122 0.000 1.015 234 L CB 0.297 42.473 42.059 0.196 0.000 1.371 234 L HN -0.071 nan 8.230 nan 0.000 0.574 235 K N 0.786 121.158 120.400 -0.047 0.000 2.209 235 K HA -0.187 4.133 4.320 -0.000 0.000 0.204 235 K C 1.890 178.460 176.600 -0.051 0.000 1.048 235 K CA 1.154 57.409 56.287 -0.054 0.000 0.940 235 K CB 0.328 32.722 32.500 -0.176 0.000 0.729 235 K HN -0.014 nan 8.250 nan 0.000 0.451 236 K N -0.053 120.316 120.400 -0.053 0.000 2.057 236 K HA -0.158 4.161 4.320 -0.000 0.000 0.206 236 K C 1.437 178.052 176.600 0.024 0.000 1.050 236 K CA 1.447 57.719 56.287 -0.025 0.000 0.935 236 K CB -0.461 32.032 32.500 -0.011 0.000 0.715 236 K HN 0.342 nan 8.250 nan 0.000 0.439 237 W N 0.744 122.012 121.300 -0.053 0.000 2.388 237 W HA -0.046 4.614 4.660 -0.000 0.000 0.294 237 W C 1.324 177.786 176.519 -0.094 0.000 1.212 237 W CA 1.187 58.492 57.345 -0.067 0.000 1.271 237 W CB -0.126 29.322 29.460 -0.020 0.000 1.126 237 W HN -0.031 nan 8.180 nan 0.000 0.535 238 I N 0.610 121.083 120.570 -0.162 0.000 2.286 238 I HA -0.341 3.828 4.170 -0.000 0.000 0.248 238 I C 2.621 178.437 176.117 -0.503 0.000 1.115 238 I CA 1.907 62.948 61.300 -0.432 0.000 1.392 238 I CB -0.658 37.276 38.000 -0.110 0.000 1.065 238 I HN 0.181 nan 8.210 nan 0.000 0.418 239 Q N 1.007 120.615 119.800 -0.320 0.000 2.123 239 Q HA -0.173 4.167 4.340 -0.000 0.000 0.199 239 Q C 2.393 178.198 176.000 -0.324 0.000 0.966 239 Q CA 1.448 57.082 55.803 -0.282 0.000 0.845 239 Q CB 0.206 28.846 28.738 -0.163 0.000 0.907 239 Q HN 0.273 nan 8.270 nan 0.000 0.439 240 K N -0.520 119.677 120.400 -0.337 0.000 2.002 240 K HA -0.094 4.226 4.320 -0.000 0.000 0.209 240 K C 2.171 178.539 176.600 -0.387 0.000 1.048 240 K CA 1.336 57.439 56.287 -0.306 0.000 0.930 240 K CB -1.108 31.241 32.500 -0.251 0.000 0.714 240 K HN 0.220 nan 8.250 nan 0.000 0.438 241 V N 1.185 120.735 119.914 -0.606 0.000 2.343 241 V HA -0.180 3.940 4.120 -0.000 0.000 0.247 241 V C 2.224 178.011 176.094 -0.513 0.000 1.051 241 V CA 1.880 63.829 62.300 -0.585 0.000 1.036 241 V CB -0.580 30.633 31.823 -1.017 0.000 0.654 241 V HN 0.350 nan 8.190 nan 0.000 0.451 242 I N -0.098 120.061 120.570 -0.686 0.000 2.493 242 I HA -0.173 3.996 4.170 -0.000 0.000 0.254 242 I C 2.105 178.074 176.117 -0.247 0.000 1.160 242 I CA 1.165 62.074 61.300 -0.651 0.000 1.445 242 I CB -0.338 37.175 38.000 -0.812 0.000 1.086 242 I HN 0.322 nan 8.210 nan 0.000 0.433 243 D N 0.267 120.516 120.400 -0.251 0.000 2.120 243 D HA -0.181 4.459 4.640 -0.000 0.000 0.202 243 D C 2.080 178.264 176.300 -0.192 0.000 0.972 243 D CA 1.039 54.935 54.000 -0.173 0.000 0.837 243 D CB -0.117 40.580 40.800 -0.172 0.000 0.989 243 D HN 0.318 nan 8.370 nan 0.000 0.469 244 Q N -0.870 118.740 119.800 -0.317 0.000 2.049 244 Q HA -0.079 4.261 4.340 -0.000 0.000 0.198 244 Q C 1.071 176.707 176.000 -0.608 0.000 0.971 244 Q CA 1.110 56.580 55.803 -0.556 0.000 0.833 244 Q CB 0.052 28.255 28.738 -0.892 0.000 0.896 244 Q HN 0.234 nan 8.270 nan 0.000 0.434 245 F N -1.181 118.740 119.950 -0.050 0.000 2.695 245 F HA 0.323 4.850 4.527 -0.000 0.000 0.303 245 F C 1.759 177.716 175.800 0.262 0.000 1.091 245 F CA 0.189 58.243 58.000 0.089 0.000 1.300 245 F CB -0.094 38.929 39.000 0.038 0.000 1.071 245 F HN 0.119 nan 8.300 nan 0.000 0.578 246 G N 0.693 109.710 108.800 0.362 0.000 2.547 246 G HA2 -0.062 3.898 3.960 -0.000 0.000 0.221 246 G HA3 -0.062 3.898 3.960 -0.000 0.000 0.221 246 G C 0.725 175.803 174.900 0.297 0.000 1.140 246 G CA 1.569 46.950 45.100 0.469 0.000 0.760 246 G HN 0.477 nan 8.290 nan 0.000 0.583 247 E N 0.000 120.306 120.200 0.177 0.000 2.725 247 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 247 E CA 0.000 56.465 56.400 0.108 0.000 0.976 247 E CB 0.000 29.741 29.700 0.069 0.000 0.812 247 E HN 0.000 nan 8.360 nan 0.000 0.440