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 1txz_1_A DATA FIRST_RESID 16 DATA SEQUENCE KMRIILCDTN EVVTNLWQES IPXXXXXXXK YLCIHHGHLQ SLMDSMRKGD DATA SEQUENCE AXXXXHSYAI VSPGNSYGYL GGGFDKALYN YFGGKPFETW FRNQLGGRYH DATA SEQUENCE TVGSATVVDL QRcLEXXXXE cRDGIRYIIH VPTVVAPSAP IFNPQNPLKT DATA SEQUENCE GFEPVFNAMW NALMHSPKDI DGLIIPGLCT GYAGVPPIIS CKSMAFALRL DATA SEQUENCE YMAGDHISKE LKNVLIMYYL QYPFEPFFPE SCKIECQKLG IDIEMLKSFN DATA SEQUENCE VEKDAIELLI PRRI 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 K HA 0.000 nan 4.320 nan 0.000 0.191 16 K C 0.000 176.564 176.600 -0.060 0.000 0.988 16 K CA 0.000 56.275 56.287 -0.021 0.000 0.838 16 K CB 0.000 32.494 32.500 -0.009 0.000 1.064 17 M N 3.205 122.805 119.600 0.000 0.000 2.146 17 M HA 0.298 4.779 4.480 0.001 0.000 0.357 17 M C -0.458 175.858 176.300 0.028 0.000 1.261 17 M CA -0.475 54.820 55.300 -0.008 0.000 1.106 17 M CB 0.781 33.406 32.600 0.041 0.000 1.612 17 M HN 0.244 nan 8.290 nan 0.000 0.470 18 R N 5.191 125.681 120.500 -0.016 0.000 2.390 18 R HA 0.499 4.840 4.340 0.001 0.000 0.291 18 R C -1.381 174.960 176.300 0.069 0.000 1.070 18 R CA -0.274 55.844 56.100 0.031 0.000 1.014 18 R CB 0.640 30.957 30.300 0.028 0.000 1.007 18 R HN 0.791 nan 8.270 nan 0.000 0.466 19 I N 6.450 127.064 120.570 0.074 0.000 2.355 19 I HA 0.282 4.453 4.170 0.001 0.000 0.288 19 I C -0.304 175.820 176.117 0.012 0.000 0.999 19 I CA -0.610 60.713 61.300 0.038 0.000 1.163 19 I CB 1.675 39.685 38.000 0.017 0.000 1.316 19 I HN 0.497 nan 8.210 nan 0.000 0.454 20 I N 7.354 127.934 120.570 0.017 0.000 2.354 20 I HA 0.329 4.499 4.170 0.001 0.000 0.286 20 I C -0.376 175.690 176.117 -0.084 0.000 1.007 20 I CA -0.520 60.781 61.300 0.001 0.000 1.167 20 I CB 1.066 39.102 38.000 0.061 0.000 1.320 20 I HN 0.323 nan 8.210 nan 0.000 0.458 21 L N 6.299 127.395 121.223 -0.213 0.000 2.260 21 L HA 0.388 4.729 4.340 0.001 0.000 0.289 21 L C -0.281 176.547 176.870 -0.070 0.000 1.057 21 L CA -0.284 54.259 54.840 -0.495 0.000 0.811 21 L CB 1.267 42.554 42.059 -1.287 0.000 1.184 21 L HN 0.661 nan 8.230 nan 0.000 0.429 22 C N 4.189 123.575 119.300 0.142 0.000 2.441 22 C HA 0.696 5.157 4.460 0.001 0.000 0.318 22 C C -0.998 174.241 174.990 0.416 0.000 1.222 22 C CA -0.239 58.987 59.018 0.346 0.000 1.474 22 C CB 1.112 29.047 27.740 0.325 0.000 2.125 22 C HN 0.907 nan 8.230 nan 0.000 0.479 23 D N 2.258 122.876 120.400 0.363 0.000 2.769 23 D HA 0.208 4.849 4.640 0.001 0.000 0.219 23 D C 0.679 177.054 176.300 0.125 0.000 1.245 23 D CA 0.006 54.127 54.000 0.202 0.000 0.801 23 D CB 2.307 43.137 40.800 0.050 0.000 1.598 23 D HN 0.645 nan 8.370 nan 0.000 0.485 24 T N -0.112 114.458 114.554 0.026 0.000 3.055 24 T HA 0.026 4.376 4.350 0.001 0.000 0.265 24 T C 0.848 175.600 174.700 0.088 0.000 1.111 24 T CA 0.199 62.265 62.100 -0.056 0.000 1.118 24 T CB -0.124 68.576 68.868 -0.280 0.000 0.909 24 T HN 0.348 nan 8.240 nan 0.000 0.501 25 N N 2.081 120.785 118.700 0.006 0.000 2.401 25 N HA 0.061 4.802 4.740 0.001 0.000 0.255 25 N C 1.345 176.755 175.510 -0.167 0.000 1.110 25 N CA -0.315 52.697 53.050 -0.063 0.000 0.949 25 N CB 0.721 39.125 38.487 -0.139 0.000 1.110 25 N HN 0.521 nan 8.380 nan 0.000 0.490 26 E N 2.306 122.345 120.200 -0.268 0.000 2.265 26 E HA -0.147 4.204 4.350 0.001 0.000 0.196 26 E C 1.141 177.532 176.600 -0.348 0.000 0.996 26 E CA 0.802 56.833 56.400 -0.616 0.000 0.832 26 E CB 0.041 29.332 29.700 -0.681 0.000 0.756 26 E HN 0.360 nan 8.360 nan 0.000 0.491 27 V N 1.357 121.120 119.914 -0.252 0.000 2.358 27 V HA -0.220 3.901 4.120 0.001 0.000 0.246 27 V C 2.412 178.335 176.094 -0.284 0.000 1.047 27 V CA 1.360 63.530 62.300 -0.217 0.000 1.035 27 V CB -0.105 31.611 31.823 -0.179 0.000 0.658 27 V HN 0.209 nan 8.190 nan 0.000 0.452 28 V N 0.916 120.601 119.914 -0.382 0.000 2.307 28 V HA -0.245 3.876 4.120 0.001 0.000 0.245 28 V C 2.830 178.485 176.094 -0.732 0.000 1.045 28 V CA 2.555 64.465 62.300 -0.649 0.000 1.024 28 V CB -1.171 30.186 31.823 -0.777 0.000 0.651 28 V HN 0.823 nan 8.190 nan 0.000 0.449 29 T N -1.483 112.817 114.554 -0.424 0.000 2.788 29 T HA -0.195 4.156 4.350 0.001 0.000 0.268 29 T C 1.762 176.464 174.700 0.004 0.000 1.044 29 T CA 1.630 63.703 62.100 -0.046 0.000 1.139 29 T CB -0.501 68.372 68.868 0.007 0.000 0.867 29 T HN 0.379 nan 8.240 nan 0.000 0.454 30 N N 1.648 120.279 118.700 -0.115 0.000 2.084 30 N HA 0.072 4.813 4.740 0.001 0.000 0.190 30 N C 1.922 177.428 175.510 -0.007 0.000 1.030 30 N CA 1.009 54.026 53.050 -0.055 0.000 0.849 30 N CB -0.605 37.826 38.487 -0.093 0.000 1.012 30 N HN 0.388 nan 8.380 nan 0.000 0.423 31 L N -0.690 120.492 121.223 -0.069 0.000 2.131 31 L HA -0.138 4.203 4.340 0.001 0.000 0.210 31 L C 2.244 179.184 176.870 0.117 0.000 1.092 31 L CA 0.734 55.561 54.840 -0.022 0.000 0.759 31 L CB -0.273 41.720 42.059 -0.111 0.000 0.903 31 L HN 0.261 nan 8.230 nan 0.000 0.435 32 W N 0.255 121.565 121.300 0.017 0.000 2.358 32 W HA -0.156 4.505 4.660 0.001 0.000 0.303 32 W C 2.729 179.273 176.519 0.042 0.000 1.208 32 W CA 0.641 58.008 57.345 0.036 0.000 1.274 32 W CB -0.792 28.686 29.460 0.030 0.000 1.138 32 W HN 0.249 nan 8.180 nan 0.000 0.515 33 Q N 0.314 120.275 119.800 0.270 0.000 2.112 33 Q HA -0.204 4.137 4.340 0.001 0.000 0.206 33 Q C 1.899 177.978 176.000 0.131 0.000 0.987 33 Q CA 1.761 57.663 55.803 0.164 0.000 0.858 33 Q CB -0.593 28.215 28.738 0.116 0.000 0.905 33 Q HN 0.504 nan 8.270 nan 0.000 0.420 34 E N 0.284 120.558 120.200 0.123 0.000 2.107 34 E HA -0.087 4.264 4.350 0.001 0.000 0.191 34 E C 1.718 178.390 176.600 0.120 0.000 0.982 34 E CA 1.282 57.743 56.400 0.102 0.000 0.809 34 E CB 0.069 29.817 29.700 0.080 0.000 0.756 34 E HN 0.309 nan 8.360 nan 0.000 0.459 35 S N -0.019 115.775 115.700 0.158 0.000 2.577 35 S HA 0.217 4.687 4.470 0.001 0.000 0.219 35 S C 0.560 175.260 174.600 0.167 0.000 0.962 35 S CA -0.210 58.094 58.200 0.173 0.000 0.921 35 S CB 0.022 63.351 63.200 0.215 0.000 0.789 35 S HN 0.024 nan 8.310 nan 0.000 0.497 36 I N 1.864 122.520 120.570 0.143 0.000 2.533 36 I HA 0.442 4.612 4.170 0.001 0.000 0.290 36 I C -2.498 173.669 176.117 0.083 0.000 1.056 36 I CA -2.524 58.841 61.300 0.108 0.000 1.057 36 I CB 1.964 40.016 38.000 0.087 0.000 1.240 36 I HN -0.048 nan 8.210 nan 0.000 0.423 46 Y N 0.906 121.217 120.300 0.018 0.000 2.421 46 Y HA 0.321 4.871 4.550 0.001 0.000 0.292 46 Y C 1.270 177.180 175.900 0.018 0.000 1.136 46 Y CA 0.646 58.755 58.100 0.014 0.000 1.255 46 Y CB 0.167 38.630 38.460 0.005 0.000 0.991 46 Y HN 0.265 nan 8.280 nan 0.000 0.552 47 L N -0.526 120.801 121.223 0.173 0.000 2.431 47 L HA 0.574 4.915 4.340 0.001 0.000 0.266 47 L C -1.534 175.373 176.870 0.062 0.000 0.978 47 L CA -0.816 54.076 54.840 0.086 0.000 0.822 47 L CB 1.968 44.060 42.059 0.055 0.000 1.310 47 L HN 0.007 nan 8.230 nan 0.000 0.409 48 C N 5.406 124.728 119.300 0.036 0.000 2.712 48 C HA 0.687 5.148 4.460 0.001 0.000 0.308 48 C C -0.686 174.324 174.990 0.033 0.000 1.201 48 C CA -0.657 58.391 59.018 0.050 0.000 1.554 48 C CB 1.154 28.933 27.740 0.066 0.000 2.117 48 C HN 0.748 nan 8.230 nan 0.000 0.480 49 I N 4.229 124.849 120.570 0.084 0.000 2.406 49 I HA 0.348 4.519 4.170 0.001 0.000 0.290 49 I C -0.850 175.406 176.117 0.232 0.000 0.999 49 I CA -0.192 61.185 61.300 0.129 0.000 1.124 49 I CB 1.488 39.588 38.000 0.166 0.000 1.289 49 I HN 0.755 nan 8.210 nan 0.000 0.441 50 H N 5.477 124.642 119.070 0.159 0.000 2.708 50 H HA 0.272 4.829 4.556 0.001 0.000 0.320 50 H C -0.929 174.545 175.328 0.244 0.000 0.991 50 H CA -0.448 55.699 56.048 0.166 0.000 1.243 50 H CB 0.816 30.644 29.762 0.110 0.000 1.446 50 H HN 0.570 nan 8.280 nan 0.000 0.502 51 H N 4.795 123.688 119.070 -0.296 0.000 2.782 51 H HA 0.510 5.067 4.556 0.001 0.000 0.285 51 H C -0.135 174.887 175.328 -0.510 0.000 1.093 51 H CA 0.365 56.261 56.048 -0.254 0.000 1.410 51 H CB -0.076 29.614 29.762 -0.119 0.000 1.439 51 H HN 1.001 nan 8.280 nan 0.000 0.469 52 G N 3.569 112.098 108.800 -0.452 0.000 2.356 52 G HA2 -0.060 3.900 3.960 0.001 0.000 0.300 52 G HA3 -0.060 3.900 3.960 0.001 0.000 0.300 52 G C -1.824 173.045 174.900 -0.053 0.000 1.331 52 G CA -1.121 43.763 45.100 -0.360 0.000 0.905 52 G HN 0.692 nan 8.290 nan 0.000 0.587 53 H N -0.327 118.756 119.070 0.022 0.000 2.790 53 H HA 0.333 4.890 4.556 0.001 0.000 0.358 53 H C 1.651 177.041 175.328 0.102 0.000 1.103 53 H CA 0.244 56.331 56.048 0.066 0.000 1.426 53 H CB 1.376 31.147 29.762 0.014 0.000 1.424 53 H HN 0.522 nan 8.280 nan 0.000 0.599 54 L N 1.814 123.134 121.223 0.160 0.000 2.042 54 L HA -0.238 4.103 4.340 0.001 0.000 0.210 54 L C 2.067 178.859 176.870 -0.130 0.000 1.076 54 L CA 1.435 56.292 54.840 0.029 0.000 0.749 54 L CB -0.514 41.454 42.059 -0.151 0.000 0.893 54 L HN 0.705 nan 8.230 nan 0.000 0.432 55 Q N -0.872 118.853 119.800 -0.124 0.000 2.112 55 Q HA -0.201 4.140 4.340 0.001 0.000 0.206 55 Q C 2.126 178.053 176.000 -0.121 0.000 0.987 55 Q CA 2.192 57.883 55.803 -0.188 0.000 0.858 55 Q CB -1.266 27.429 28.738 -0.072 0.000 0.905 55 Q HN 0.579 nan 8.270 nan 0.000 0.420 56 S N 1.357 117.045 115.700 -0.020 0.000 2.406 56 S HA -0.049 4.422 4.470 0.001 0.000 0.228 56 S C 1.901 176.456 174.600 -0.075 0.000 1.020 56 S CA 0.811 59.007 58.200 -0.008 0.000 0.965 56 S CB -0.251 62.997 63.200 0.080 0.000 0.798 56 S HN 0.269 nan 8.310 nan 0.000 0.488 57 L N 1.350 122.506 121.223 -0.113 0.000 2.141 57 L HA 0.011 4.352 4.340 0.001 0.000 0.209 57 L C 1.962 178.682 176.870 -0.251 0.000 1.094 57 L CA 1.592 56.255 54.840 -0.296 0.000 0.763 57 L CB -0.515 41.386 42.059 -0.264 0.000 0.908 57 L HN 0.180 nan 8.230 nan 0.000 0.437 58 M N -0.807 118.641 119.600 -0.254 0.000 2.156 58 M HA -0.128 4.353 4.480 0.001 0.000 0.264 58 M C 1.925 178.138 176.300 -0.145 0.000 1.067 58 M CA 1.339 56.476 55.300 -0.271 0.000 1.131 58 M CB -1.428 30.866 32.600 -0.511 0.000 1.368 58 M HN 0.252 nan 8.290 nan 0.000 0.416 59 D N -0.038 120.300 120.400 -0.104 0.000 2.117 59 D HA -0.125 4.516 4.640 0.001 0.000 0.197 59 D C 2.080 178.335 176.300 -0.074 0.000 0.987 59 D CA 1.664 55.630 54.000 -0.057 0.000 0.829 59 D CB -0.337 40.438 40.800 -0.041 0.000 0.961 59 D HN 0.351 nan 8.370 nan 0.000 0.460 60 S N -0.156 115.482 115.700 -0.103 0.000 2.419 60 S HA -0.120 4.351 4.470 0.001 0.000 0.233 60 S C 1.320 175.854 174.600 -0.111 0.000 1.016 60 S CA 0.292 58.429 58.200 -0.106 0.000 0.974 60 S CB -0.230 62.879 63.200 -0.151 0.000 0.786 60 S HN 0.114 nan 8.310 nan 0.000 0.492 61 M N 1.879 121.397 119.600 -0.138 0.000 3.690 61 M HA 0.308 4.789 4.480 0.001 0.000 0.209 61 M C 0.263 176.508 176.300 -0.091 0.000 1.403 61 M CA -0.097 55.117 55.300 -0.143 0.000 1.621 61 M CB -0.172 32.282 32.600 -0.242 0.000 1.056 61 M HN 0.091 nan 8.290 nan 0.000 0.593 62 R N 0.464 120.922 120.500 -0.071 0.000 2.433 62 R HA 0.098 4.439 4.340 0.001 0.000 0.322 62 R C 0.005 176.274 176.300 -0.051 0.000 0.808 62 R CA 0.211 56.280 56.100 -0.053 0.000 1.046 62 R CB 0.298 30.573 30.300 -0.042 0.000 1.740 62 R HN 0.456 nan 8.270 nan 0.000 0.490 63 K N -1.424 118.942 120.400 -0.056 0.000 2.592 63 K HA 0.367 4.687 4.320 0.001 0.000 0.203 63 K C 0.806 177.373 176.600 -0.055 0.000 1.070 63 K CA 0.221 56.478 56.287 -0.049 0.000 1.062 63 K CB 1.292 33.768 32.500 -0.039 0.000 0.814 63 K HN 0.027 nan 8.250 nan 0.000 0.502 64 G N 0.815 109.567 108.800 -0.080 0.000 2.894 64 G HA2 -0.064 3.896 3.960 0.001 0.000 0.202 64 G HA3 -0.064 3.896 3.960 0.001 0.000 0.202 64 G C -0.452 174.353 174.900 -0.157 0.000 1.130 64 G CA 0.003 45.041 45.100 -0.103 0.000 0.820 64 G HN 0.306 nan 8.290 nan 0.000 0.647 65 D N 1.222 121.487 120.400 -0.224 0.000 2.456 65 D HA 0.616 5.257 4.640 0.001 0.000 0.219 65 D C 0.312 176.550 176.300 -0.104 0.000 1.126 65 D CA -0.111 53.751 54.000 -0.231 0.000 0.890 65 D CB 0.770 41.355 40.800 -0.358 0.000 1.025 65 D HN 0.332 nan 8.370 nan 0.000 0.511 72 S N 2.297 117.950 115.700 -0.079 0.000 2.503 72 S HA 0.830 5.301 4.470 0.001 0.000 0.301 72 S C -0.924 173.615 174.600 -0.103 0.000 1.087 72 S CA -0.638 57.584 58.200 0.035 0.000 1.042 72 S CB 1.692 64.908 63.200 0.027 0.000 1.043 72 S HN 0.341 nan 8.310 nan 0.000 0.489 73 Y N 0.277 120.645 120.300 0.113 0.000 2.633 73 Y HA 0.805 5.356 4.550 0.001 0.000 0.339 73 Y C 0.240 176.260 175.900 0.200 0.000 1.045 73 Y CA -0.992 57.190 58.100 0.137 0.000 1.098 73 Y CB 1.993 40.524 38.460 0.118 0.000 1.296 73 Y HN 1.070 nan 8.280 nan 0.000 0.494 74 A N 1.476 124.521 122.820 0.376 0.000 2.393 74 A HA 0.820 5.141 4.320 0.001 0.000 0.306 74 A C -1.422 176.328 177.584 0.276 0.000 1.050 74 A CA -0.635 51.607 52.037 0.341 0.000 0.724 74 A CB 0.684 19.846 19.000 0.269 0.000 1.248 74 A HN 0.658 nan 8.150 nan 0.000 0.424 75 I N 2.466 123.204 120.570 0.279 0.000 2.378 75 I HA 0.323 4.493 4.170 0.001 0.000 0.291 75 I C -0.487 175.788 176.117 0.263 0.000 0.992 75 I CA -0.959 60.511 61.300 0.283 0.000 1.154 75 I CB 1.867 40.072 38.000 0.340 0.000 1.315 75 I HN 0.309 nan 8.210 nan 0.000 0.448 76 V N 5.351 125.384 119.914 0.197 0.000 2.530 76 V HA 0.255 4.376 4.120 0.001 0.000 0.282 76 V C 0.324 176.537 176.094 0.199 0.000 1.048 76 V CA -0.175 62.204 62.300 0.131 0.000 0.997 76 V CB 1.285 33.119 31.823 0.017 0.000 0.987 76 V HN 0.887 nan 8.190 nan 0.000 0.477 77 S N 6.166 122.005 115.700 0.232 0.000 2.659 77 S HA 0.561 5.032 4.470 0.001 0.000 0.312 77 S C -2.793 171.916 174.600 0.182 0.000 1.114 77 S CA -1.629 56.772 58.200 0.335 0.000 1.063 77 S CB 2.060 65.532 63.200 0.453 0.000 0.996 77 S HN 0.575 nan 8.310 nan 0.000 0.478 78 P HA 0.372 nan 4.420 nan 0.000 0.280 78 P C 0.217 177.584 177.300 0.112 0.000 1.300 78 P CA 0.220 63.355 63.100 0.058 0.000 0.785 78 P CB 0.951 32.678 31.700 0.044 0.000 0.874 79 G N 4.016 112.829 108.800 0.021 0.000 3.217 79 G HA2 0.505 4.466 3.960 0.001 0.000 0.213 79 G HA3 0.505 4.466 3.960 0.001 0.000 0.213 79 G C -0.588 174.367 174.900 0.091 0.000 1.294 79 G CA -0.849 44.333 45.100 0.137 0.000 0.987 79 G HN 0.590 nan 8.290 nan 0.000 0.584 80 N N -1.901 116.920 118.700 0.201 0.000 2.483 80 N HA 0.384 5.124 4.740 0.001 0.000 0.285 80 N C 0.592 176.160 175.510 0.096 0.000 1.210 80 N CA -0.358 52.786 53.050 0.158 0.000 0.931 80 N CB 1.792 40.434 38.487 0.257 0.000 1.220 80 N HN 0.156 nan 8.380 nan 0.000 0.542 81 S N -1.260 114.394 115.700 -0.076 0.000 2.507 81 S HA -0.053 4.418 4.470 0.001 0.000 0.235 81 S C 0.139 174.474 174.600 -0.442 0.000 0.988 81 S CA 0.739 58.716 58.200 -0.371 0.000 0.944 81 S CB -0.617 62.210 63.200 -0.621 0.000 0.762 81 S HN 0.551 nan 8.310 nan 0.000 0.526 82 Y N -0.106 120.324 120.300 0.216 0.000 2.467 82 Y HA 0.375 4.926 4.550 0.002 0.000 0.250 82 Y C 1.754 177.608 175.900 -0.077 0.000 1.155 82 Y CA -0.260 57.906 58.100 0.111 0.000 1.249 82 Y CB -0.065 38.513 38.460 0.196 0.000 1.146 82 Y HN 0.222 nan 8.280 nan 0.000 0.524 83 G N -0.618 108.277 108.800 0.158 0.000 2.148 83 G HA2 -0.337 3.624 3.960 0.001 0.000 0.254 83 G HA3 -0.337 3.624 3.960 0.001 0.000 0.254 83 G C -0.221 174.760 174.900 0.135 0.000 0.981 83 G CA -0.261 44.850 45.100 0.018 0.000 0.670 83 G HN 0.293 nan 8.290 nan 0.000 0.528 84 Y N -0.621 119.826 120.300 0.244 0.000 2.397 84 Y HA 0.499 5.049 4.550 0.001 0.000 0.335 84 Y C 1.523 177.518 175.900 0.157 0.000 1.213 84 Y CA -0.051 58.157 58.100 0.180 0.000 1.391 84 Y CB 0.746 39.284 38.460 0.131 0.000 1.293 84 Y HN 0.074 nan 8.280 nan 0.000 0.557 85 L N 2.778 124.174 121.223 0.289 0.000 3.141 85 L HA 0.326 4.666 4.340 0.001 0.000 0.263 85 L C 1.364 178.240 176.870 0.010 0.000 1.312 85 L CA -0.054 54.892 54.840 0.178 0.000 1.012 85 L CB 0.126 42.327 42.059 0.237 0.000 1.408 85 L HN 0.942 nan 8.230 nan 0.000 0.559 86 G N -0.478 108.304 108.800 -0.030 0.000 2.920 86 G HA2 0.386 4.346 3.960 0.001 0.000 0.208 86 G HA3 0.386 4.346 3.960 0.001 0.000 0.208 86 G C 0.549 175.367 174.900 -0.136 0.000 1.159 86 G CA 0.592 45.593 45.100 -0.164 0.000 0.784 86 G HN 0.483 nan 8.290 nan 0.000 0.535 87 G N -2.729 106.021 108.800 -0.083 0.000 2.660 87 G HA2 0.609 4.569 3.960 0.001 0.000 0.290 87 G HA3 0.609 4.569 3.960 0.001 0.000 0.290 87 G C 0.364 175.343 174.900 0.131 0.000 1.432 87 G CA 0.146 45.224 45.100 -0.035 0.000 0.807 87 G HN 1.188 nan 8.290 nan 0.000 0.485 88 G N -0.355 108.646 108.800 0.334 0.000 2.582 88 G HA2 -0.174 3.787 3.960 0.001 0.000 0.288 88 G HA3 -0.174 3.787 3.960 0.001 0.000 0.288 88 G C 1.056 176.132 174.900 0.293 0.000 1.247 88 G CA 1.077 46.394 45.100 0.362 0.000 0.972 88 G HN 1.483 nan 8.290 nan 0.000 0.557 89 F N 1.577 121.618 119.950 0.152 0.000 2.126 89 F HA -0.041 4.487 4.527 0.001 0.000 0.299 89 F C 2.615 178.503 175.800 0.146 0.000 1.096 89 F CA 2.603 60.683 58.000 0.133 0.000 1.255 89 F CB -0.285 38.792 39.000 0.130 0.000 0.997 89 F HN 0.393 nan 8.300 nan 0.000 0.479 90 D N 0.104 120.670 120.400 0.276 0.000 2.149 90 D HA -0.220 4.421 4.640 0.001 0.000 0.198 90 D C 2.165 178.546 176.300 0.135 0.000 0.990 90 D CA 1.234 55.344 54.000 0.184 0.000 0.839 90 D CB -0.278 40.642 40.800 0.200 0.000 0.948 90 D HN 0.204 nan 8.370 nan 0.000 0.460 91 K N 0.757 121.225 120.400 0.114 0.000 2.097 91 K HA -0.036 4.285 4.320 0.001 0.000 0.206 91 K C 1.841 178.515 176.600 0.123 0.000 1.049 91 K CA 1.225 57.575 56.287 0.104 0.000 0.933 91 K CB -0.254 32.285 32.500 0.064 0.000 0.717 91 K HN 0.028 nan 8.250 nan 0.000 0.442 92 A N 0.217 123.042 122.820 0.008 0.000 1.902 92 A HA -0.111 4.210 4.320 0.001 0.000 0.217 92 A C 1.945 179.493 177.584 -0.061 0.000 1.181 92 A CA 1.278 53.271 52.037 -0.074 0.000 0.623 92 A CB -0.569 18.271 19.000 -0.266 0.000 0.818 92 A HN 0.263 nan 8.150 nan 0.000 0.443 93 L N -1.798 119.399 121.223 -0.043 0.000 2.046 93 L HA -0.131 4.210 4.340 0.001 0.000 0.208 93 L C 2.349 179.385 176.870 0.277 0.000 1.077 93 L CA 1.976 56.911 54.840 0.159 0.000 0.747 93 L CB -1.270 40.908 42.059 0.198 0.000 0.896 93 L HN 0.607 nan 8.230 nan 0.000 0.432 94 Y N 0.541 120.934 120.300 0.155 0.000 2.097 94 Y HA -0.308 4.242 4.550 0.001 0.000 0.282 94 Y C 2.503 178.466 175.900 0.106 0.000 1.152 94 Y CA 2.011 60.238 58.100 0.212 0.000 1.136 94 Y CB -0.233 38.322 38.460 0.158 0.000 0.975 94 Y HN 0.290 nan 8.280 nan 0.000 0.498 95 N N -0.511 118.337 118.700 0.247 0.000 2.039 95 N HA -0.261 4.480 4.740 0.001 0.000 0.193 95 N C 1.826 177.277 175.510 -0.098 0.000 1.044 95 N CA 1.898 54.999 53.050 0.085 0.000 0.847 95 N CB -1.299 37.255 38.487 0.112 0.000 1.030 95 N HN 0.494 nan 8.380 nan 0.000 0.422 96 Y N 0.269 120.390 120.300 -0.299 0.000 2.256 96 Y HA -0.151 4.399 4.550 0.001 0.000 0.288 96 Y C 1.137 176.559 175.900 -0.798 0.000 1.155 96 Y CA 1.426 59.187 58.100 -0.565 0.000 1.203 96 Y CB -0.240 37.769 38.460 -0.752 0.000 0.980 96 Y HN -0.034 nan 8.280 nan 0.000 0.530 97 F N -0.931 118.727 119.950 -0.486 0.000 2.641 97 F HA 0.377 4.905 4.527 0.001 0.000 0.302 97 F C 1.460 176.839 175.800 -0.702 0.000 1.098 97 F CA 0.465 57.947 58.000 -0.863 0.000 1.318 97 F CB 0.669 38.602 39.000 -1.778 0.000 1.035 97 F HN 0.032 nan 8.300 nan 0.000 0.551 98 G N -0.719 107.894 108.800 -0.312 0.000 2.151 98 G HA2 0.156 4.117 3.960 0.001 0.000 0.140 98 G HA3 0.156 4.117 3.960 0.001 0.000 0.140 98 G C 0.850 175.639 174.900 -0.184 0.000 1.020 98 G CA -0.154 44.841 45.100 -0.175 0.000 0.688 98 G HN 0.866 nan 8.290 nan 0.000 0.500 99 G N 0.581 109.123 108.800 -0.429 0.000 2.594 99 G HA2 -0.273 3.688 3.960 0.001 0.000 0.297 99 G HA3 -0.273 3.688 3.960 0.001 0.000 0.297 99 G C 1.118 175.550 174.900 -0.779 0.000 1.273 99 G CA 1.660 46.170 45.100 -0.983 0.000 0.974 99 G HN 1.491 nan 8.290 nan 0.000 0.552 100 K N 1.448 121.679 120.400 -0.282 0.000 2.009 100 K HA -0.023 4.297 4.320 0.001 0.000 0.210 100 K C 0.246 176.911 176.600 0.108 0.000 1.049 100 K CA 2.417 58.780 56.287 0.127 0.000 0.929 100 K CB -1.135 31.499 32.500 0.223 0.000 0.714 100 K HN 0.385 nan 8.250 nan 0.000 0.440 101 P HA -0.157 nan 4.420 nan 0.000 0.217 101 P C 0.951 178.361 177.300 0.183 0.000 1.148 101 P CA 1.014 64.181 63.100 0.112 0.000 0.828 101 P CB -0.085 31.658 31.700 0.071 0.000 0.783 102 F N 0.870 120.838 119.950 0.030 0.000 2.163 102 F HA -0.084 4.444 4.527 0.001 0.000 0.297 102 F C 2.228 178.188 175.800 0.266 0.000 1.094 102 F CA 1.308 59.382 58.000 0.123 0.000 1.290 102 F CB -0.581 38.429 39.000 0.017 0.000 1.017 102 F HN -0.117 nan 8.300 nan 0.000 0.483 103 E N -0.483 119.766 120.200 0.082 0.000 2.077 103 E HA -0.201 4.149 4.350 0.001 0.000 0.193 103 E C 1.962 178.617 176.600 0.091 0.000 0.989 103 E CA 1.873 58.339 56.400 0.111 0.000 0.800 103 E CB -0.198 29.733 29.700 0.384 0.000 0.746 103 E HN 0.410 nan 8.360 nan 0.000 0.452 104 T N 0.108 114.734 114.554 0.120 0.000 2.708 104 T HA -0.193 4.158 4.350 0.001 0.000 0.266 104 T C 1.062 175.795 174.700 0.055 0.000 1.037 104 T CA 1.435 63.588 62.100 0.088 0.000 1.146 104 T CB -0.502 68.433 68.868 0.113 0.000 0.865 104 T HN 0.466 nan 8.240 nan 0.000 0.435 105 W N 1.052 122.298 121.300 -0.089 0.000 2.379 105 W HA -0.065 4.596 4.660 0.001 0.000 0.307 105 W C 1.842 178.253 176.519 -0.180 0.000 1.200 105 W CA 0.521 57.800 57.345 -0.111 0.000 1.297 105 W CB -0.670 28.744 29.460 -0.076 0.000 1.140 105 W HN 0.192 nan 8.180 nan 0.000 0.507 106 F N 1.766 121.472 119.950 -0.406 0.000 2.069 106 F HA -0.224 4.303 4.527 0.001 0.000 0.298 106 F C 2.461 177.927 175.800 -0.556 0.000 1.113 106 F CA 2.605 60.219 58.000 -0.644 0.000 1.214 106 F CB -0.764 37.837 39.000 -0.666 0.000 0.978 106 F HN -0.227 nan 8.300 nan 0.000 0.474 107 R N 0.049 120.349 120.500 -0.333 0.000 2.127 107 R HA -0.166 4.175 4.340 0.001 0.000 0.238 107 R C 1.873 177.934 176.300 -0.398 0.000 1.134 107 R CA 1.298 57.169 56.100 -0.382 0.000 0.975 107 R CB -0.609 29.549 30.300 -0.236 0.000 0.865 107 R HN 0.394 nan 8.270 nan 0.000 0.447 108 N N 0.398 118.861 118.700 -0.395 0.000 2.270 108 N HA -0.106 4.635 4.740 0.001 0.000 0.181 108 N C 1.693 176.929 175.510 -0.457 0.000 1.016 108 N CA 0.830 53.669 53.050 -0.352 0.000 0.870 108 N CB 0.021 38.337 38.487 -0.286 0.000 0.979 108 N HN 0.209 nan 8.380 nan 0.000 0.431 109 Q N 0.665 120.035 119.800 -0.718 0.000 2.226 109 Q HA 0.035 4.376 4.340 0.001 0.000 0.204 109 Q C 1.639 177.328 176.000 -0.520 0.000 0.975 109 Q CA 0.589 55.971 55.803 -0.702 0.000 0.866 109 Q CB -0.138 27.998 28.738 -1.004 0.000 0.915 109 Q HN 0.437 nan 8.270 nan 0.000 0.440 110 L N -0.613 120.273 121.223 -0.561 0.000 2.627 110 L HA 0.160 4.501 4.340 0.001 0.000 0.232 110 L C 1.077 177.909 176.870 -0.064 0.000 1.150 110 L CA 0.363 54.967 54.840 -0.394 0.000 0.917 110 L CB -0.281 41.426 42.059 -0.586 0.000 1.104 110 L HN 0.273 nan 8.230 nan 0.000 0.445 111 G N -0.168 108.545 108.800 -0.144 0.000 2.162 111 G HA2 -0.292 3.669 3.960 0.001 0.000 0.260 111 G HA3 -0.292 3.669 3.960 0.001 0.000 0.260 111 G C 0.995 175.853 174.900 -0.071 0.000 0.976 111 G CA 0.215 45.267 45.100 -0.080 0.000 0.655 111 G HN 0.653 nan 8.290 nan 0.000 0.533 112 G N -1.033 107.706 108.800 -0.101 0.000 2.233 112 G HA2 -0.007 3.954 3.960 0.001 0.000 0.270 112 G HA3 -0.007 3.954 3.960 0.001 0.000 0.270 112 G C 0.399 175.299 174.900 0.001 0.000 1.011 112 G CA 1.812 46.868 45.100 -0.074 0.000 0.762 112 G HN 2.075 nan 8.290 nan 0.000 0.511 113 R N -2.278 118.238 120.500 0.026 0.000 2.905 113 R HA 0.692 5.032 4.340 0.001 0.000 0.260 113 R C -0.059 176.292 176.300 0.084 0.000 1.086 113 R CA -1.623 54.518 56.100 0.069 0.000 0.978 113 R CB 0.350 30.646 30.300 -0.007 0.000 1.215 113 R HN 0.370 nan 8.270 nan 0.000 0.480 114 Y N 1.863 122.153 120.300 -0.016 0.000 2.721 114 Y HA 0.078 4.629 4.550 0.001 0.000 0.329 114 Y C -0.649 175.084 175.900 -0.279 0.000 1.211 114 Y CA 0.933 58.948 58.100 -0.142 0.000 1.512 114 Y CB 0.259 38.685 38.460 -0.055 0.000 1.249 114 Y HN 0.418 nan 8.280 nan 0.000 0.549 115 H N 4.469 123.124 119.070 -0.691 0.000 2.505 115 H HA 0.200 4.757 4.556 0.001 0.000 0.338 115 H C 0.115 174.923 175.328 -0.866 0.000 1.057 115 H CA -0.302 55.408 56.048 -0.562 0.000 1.202 115 H CB 1.421 31.010 29.762 -0.287 0.000 1.466 115 H HN 0.745 nan 8.280 nan 0.000 0.499 116 T N -0.062 114.141 114.554 -0.585 0.000 2.856 116 T HA 0.172 4.522 4.350 0.001 0.000 0.306 116 T C 0.765 175.330 174.700 -0.226 0.000 1.062 116 T CA -0.774 61.062 62.100 -0.441 0.000 1.083 116 T CB 0.687 69.465 68.868 -0.149 0.000 0.984 116 T HN 0.160 nan 8.240 nan 0.000 0.542 117 V N 2.767 122.602 119.914 -0.132 0.000 2.655 117 V HA 0.477 4.597 4.120 0.001 0.000 0.300 117 V C 1.707 177.781 176.094 -0.032 0.000 1.044 117 V CA 1.231 63.492 62.300 -0.064 0.000 1.095 117 V CB 0.155 31.979 31.823 0.002 0.000 0.952 117 V HN 1.442 nan 8.190 nan 0.000 0.485 118 G N 3.491 112.276 108.800 -0.024 0.000 2.179 118 G HA2 -0.191 3.770 3.960 0.001 0.000 0.220 118 G HA3 -0.191 3.770 3.960 0.001 0.000 0.220 118 G C 0.226 175.118 174.900 -0.012 0.000 0.990 118 G CA 0.183 45.288 45.100 0.009 0.000 0.646 118 G HN 1.252 nan 8.290 nan 0.000 0.517 119 S N -0.543 115.117 115.700 -0.067 0.000 2.718 119 S HA 0.957 5.427 4.470 0.001 0.000 0.300 119 S C -0.171 174.313 174.600 -0.193 0.000 1.117 119 S CA 0.345 58.489 58.200 -0.093 0.000 1.002 119 S CB 2.629 65.792 63.200 -0.061 0.000 1.092 119 S HN 2.021 nan 8.310 nan 0.000 0.542 120 A N 1.036 123.660 122.820 -0.327 0.000 2.437 120 A HA 0.708 5.029 4.320 0.001 0.000 0.293 120 A C -0.662 176.617 177.584 -0.508 0.000 1.038 120 A CA -0.710 51.035 52.037 -0.487 0.000 0.708 120 A CB 1.398 19.952 19.000 -0.743 0.000 1.251 120 A HN 0.808 nan 8.150 nan 0.000 0.409 121 T N 1.717 116.085 114.554 -0.311 0.000 2.879 121 T HA 0.504 4.855 4.350 0.001 0.000 0.290 121 T C -0.506 174.118 174.700 -0.126 0.000 0.993 121 T CA -0.428 61.531 62.100 -0.234 0.000 0.975 121 T CB 1.446 70.121 68.868 -0.322 0.000 0.981 121 T HN 0.552 nan 8.240 nan 0.000 0.439 122 V N 3.836 123.703 119.914 -0.077 0.000 2.461 122 V HA 0.330 4.451 4.120 0.001 0.000 0.275 122 V C 0.088 176.192 176.094 0.017 0.000 1.047 122 V CA -0.552 61.745 62.300 -0.004 0.000 0.955 122 V CB 1.261 33.067 31.823 -0.029 0.000 0.988 122 V HN 0.699 nan 8.190 nan 0.000 0.471 123 V N 4.176 124.146 119.914 0.093 0.000 2.370 123 V HA 0.303 4.424 4.120 0.001 0.000 0.283 123 V C -0.064 176.194 176.094 0.274 0.000 1.023 123 V CA -0.577 61.768 62.300 0.075 0.000 0.857 123 V CB 1.709 33.549 31.823 0.028 0.000 0.985 123 V HN 0.867 nan 8.190 nan 0.000 0.443 124 D N 4.294 124.857 120.400 0.271 0.000 2.339 124 D HA 0.244 4.885 4.640 0.001 0.000 0.241 124 D C 0.857 177.341 176.300 0.308 0.000 1.183 124 D CA -0.093 54.088 54.000 0.302 0.000 0.859 124 D CB 1.408 42.366 40.800 0.263 0.000 1.067 124 D HN 0.452 nan 8.370 nan 0.000 0.484 125 L N 2.986 124.310 121.223 0.168 0.000 2.552 125 L HA -0.034 4.307 4.340 0.001 0.000 0.227 125 L C 2.215 179.078 176.870 -0.012 0.000 1.146 125 L CA 0.066 54.967 54.840 0.102 0.000 0.858 125 L CB -0.176 41.859 42.059 -0.040 0.000 0.969 125 L HN 0.445 nan 8.230 nan 0.000 0.451 126 Q N 1.582 121.371 119.800 -0.018 0.000 2.181 126 Q HA -0.205 4.136 4.340 0.001 0.000 0.205 126 Q C 1.932 177.932 176.000 0.000 0.000 0.980 126 Q CA 1.546 57.329 55.803 -0.033 0.000 0.862 126 Q CB -0.046 28.676 28.738 -0.028 0.000 0.905 126 Q HN 0.477 nan 8.270 nan 0.000 0.429 127 R N -0.170 120.373 120.500 0.071 0.000 2.377 127 R HA -0.104 4.237 4.340 0.001 0.000 0.207 127 R C 2.506 178.770 176.300 -0.060 0.000 1.075 127 R CA 0.786 56.939 56.100 0.089 0.000 1.035 127 R CB -0.860 29.627 30.300 0.312 0.000 0.857 127 R HN 0.498 nan 8.270 nan 0.000 0.475 128 c N -0.869 117.639 118.600 -0.152 0.000 2.419 128 c HA -0.002 4.568 4.570 0.001 0.000 0.281 128 c C 2.090 176.098 174.090 -0.137 0.000 1.336 128 c CA 0.189 56.380 56.329 -0.231 0.000 1.770 128 c CB -1.008 41.386 42.510 -0.194 0.000 1.929 128 c HN 0.414 nan 8.230 nan 0.000 0.509 129 L N 0.517 121.693 121.223 -0.079 0.000 2.478 129 L HA 0.088 4.429 4.340 0.001 0.000 0.223 129 L C 1.033 177.881 176.870 -0.035 0.000 1.140 129 L CA 0.571 55.380 54.840 -0.050 0.000 0.842 129 L CB -0.953 41.088 42.059 -0.031 0.000 0.953 129 L HN 0.500 nan 8.230 nan 0.000 0.452 136 c N 2.250 120.789 118.600 -0.102 0.000 2.657 136 c HA 0.446 5.016 4.570 0.001 0.000 0.420 136 c C 0.558 174.618 174.090 -0.050 0.000 1.323 136 c CA -0.022 56.273 56.329 -0.056 0.000 1.894 136 c CB -0.638 41.839 42.510 -0.055 0.000 2.681 136 c HN 0.243 nan 8.230 nan 0.000 0.613 137 R N 1.426 121.937 120.500 0.018 0.000 2.561 137 R HA 0.258 4.598 4.340 0.001 0.000 0.266 137 R C -0.452 175.902 176.300 0.090 0.000 1.091 137 R CA -0.466 55.622 56.100 -0.020 0.000 0.927 137 R CB 1.485 31.651 30.300 -0.224 0.000 1.240 137 R HN 1.029 nan 8.270 nan 0.000 0.449 138 D N 1.116 121.548 120.400 0.053 0.000 3.245 138 D HA -0.213 4.427 4.640 0.001 0.000 0.196 138 D C 0.399 176.763 176.300 0.107 0.000 1.370 138 D CA 2.216 56.264 54.000 0.080 0.000 1.087 138 D CB -0.448 40.418 40.800 0.110 0.000 0.612 138 D HN 0.789 nan 8.370 nan 0.000 0.704 139 G N -0.174 108.716 108.800 0.149 0.000 3.502 139 G HA2 0.333 4.293 3.960 0.001 0.000 0.267 139 G HA3 0.333 4.293 3.960 0.001 0.000 0.267 139 G C 0.678 175.743 174.900 0.276 0.000 1.090 139 G CA -0.138 45.101 45.100 0.232 0.000 0.795 139 G HN 0.374 nan 8.290 nan 0.000 0.535 140 I N 1.208 121.918 120.570 0.233 0.000 2.363 140 I HA 0.266 4.436 4.170 0.001 0.000 0.292 140 I C 1.125 177.310 176.117 0.112 0.000 1.075 140 I CA 0.057 61.505 61.300 0.246 0.000 1.333 140 I CB 1.182 39.400 38.000 0.362 0.000 1.415 140 I HN 0.189 nan 8.210 nan 0.000 0.502 141 R N 5.109 125.603 120.500 -0.011 0.000 2.250 141 R HA 0.132 4.473 4.340 0.001 0.000 0.194 141 R C -0.573 175.485 176.300 -0.404 0.000 0.927 141 R CA 0.378 56.288 56.100 -0.316 0.000 1.052 141 R CB 0.596 30.507 30.300 -0.648 0.000 1.055 141 R HN 0.457 nan 8.270 nan 0.000 0.537 142 Y N -0.335 120.041 120.300 0.127 0.000 2.499 142 Y HA 0.502 5.053 4.550 0.001 0.000 0.347 142 Y C -0.471 175.516 175.900 0.144 0.000 0.987 142 Y CA -1.061 57.114 58.100 0.125 0.000 1.044 142 Y CB 1.807 40.330 38.460 0.103 0.000 1.245 142 Y HN -0.176 nan 8.280 nan 0.000 0.461 143 I N 3.792 124.570 120.570 0.347 0.000 2.418 143 I HA 0.376 4.547 4.170 0.001 0.000 0.287 143 I C -0.909 175.380 176.117 0.286 0.000 1.008 143 I CA -0.539 60.951 61.300 0.317 0.000 1.104 143 I CB 1.449 39.671 38.000 0.371 0.000 1.264 143 I HN 0.477 nan 8.210 nan 0.000 0.438 144 I N 5.789 126.492 120.570 0.222 0.000 2.287 144 I HA 0.156 4.326 4.170 0.001 0.000 0.290 144 I C 0.400 176.609 176.117 0.153 0.000 1.069 144 I CA -0.328 61.047 61.300 0.125 0.000 1.237 144 I CB 0.136 38.166 38.000 0.050 0.000 1.418 144 I HN 0.549 nan 8.210 nan 0.000 0.481 145 H N 7.024 126.125 119.070 0.053 0.000 2.944 145 H HA 0.284 4.841 4.556 0.001 0.000 0.278 145 H C -1.161 174.135 175.328 -0.054 0.000 1.083 145 H CA -0.277 55.809 56.048 0.065 0.000 1.479 145 H CB 0.973 30.756 29.762 0.035 0.000 1.486 145 H HN 0.280 nan 8.280 nan 0.000 0.493 146 V N 8.827 128.533 119.914 -0.345 0.000 2.305 146 V HA 0.188 4.309 4.120 0.001 0.000 0.275 146 V C -2.257 173.623 176.094 -0.356 0.000 1.020 146 V CA -1.759 60.355 62.300 -0.309 0.000 0.811 146 V CB 1.116 32.848 31.823 -0.152 0.000 1.031 146 V HN 0.766 nan 8.190 nan 0.000 0.439 147 P HA 0.133 nan 4.420 nan 0.000 0.267 147 P C 0.938 178.169 177.300 -0.115 0.000 1.209 147 P CA 0.308 63.248 63.100 -0.266 0.000 0.763 147 P CB 0.650 32.207 31.700 -0.238 0.000 0.816 148 T N -0.367 114.161 114.554 -0.043 0.000 3.001 148 T HA 0.292 4.643 4.350 0.001 0.000 0.251 148 T C 0.495 175.226 174.700 0.050 0.000 1.040 148 T CA -0.010 62.099 62.100 0.015 0.000 0.985 148 T CB -0.220 68.672 68.868 0.039 0.000 1.011 148 T HN 0.278 nan 8.240 nan 0.000 0.509 149 V N -1.905 118.041 119.914 0.054 0.000 3.087 149 V HA 0.659 4.779 4.120 0.001 0.000 0.306 149 V C 0.890 177.036 176.094 0.086 0.000 1.187 149 V CA -1.081 61.272 62.300 0.087 0.000 0.999 149 V CB 1.683 33.577 31.823 0.119 0.000 1.049 149 V HN -0.117 nan 8.190 nan 0.000 0.431 150 V N 1.577 121.564 119.914 0.121 0.000 2.270 150 V HA 0.353 4.474 4.120 0.001 0.000 0.245 150 V C 1.202 177.443 176.094 0.246 0.000 1.043 150 V CA 2.289 64.689 62.300 0.166 0.000 1.014 150 V CB -0.219 31.745 31.823 0.234 0.000 0.645 150 V HN 1.468 nan 8.190 nan 0.000 0.447 151 A N -0.514 122.441 122.820 0.226 0.000 2.574 151 A HA 0.670 4.990 4.320 0.001 0.000 0.297 151 A C -2.719 174.949 177.584 0.140 0.000 1.062 151 A CA -0.946 51.223 52.037 0.219 0.000 0.686 151 A CB 1.140 20.282 19.000 0.236 0.000 1.285 151 A HN 0.122 nan 8.150 nan 0.000 0.403 152 P HA 0.057 nan 4.420 nan 0.000 0.237 152 P C 0.628 177.987 177.300 0.098 0.000 1.723 152 P CA 0.452 63.602 63.100 0.083 0.000 0.882 152 P CB -0.290 31.361 31.700 -0.081 0.000 1.810 153 S N -0.892 114.866 115.700 0.097 0.000 2.501 153 S HA 0.421 4.892 4.470 0.001 0.000 0.220 153 S C 0.848 175.503 174.600 0.091 0.000 0.997 153 S CA 0.123 58.372 58.200 0.082 0.000 0.919 153 S CB -0.013 63.228 63.200 0.068 0.000 0.778 153 S HN 0.392 nan 8.310 nan 0.000 0.523 154 A N 0.833 123.718 122.820 0.108 0.000 2.583 154 A HA 0.683 5.004 4.320 0.001 0.000 0.292 154 A C -3.278 174.376 177.584 0.117 0.000 1.045 154 A CA -1.428 50.670 52.037 0.102 0.000 0.672 154 A CB -0.141 18.905 19.000 0.077 0.000 1.283 154 A HN 0.170 nan 8.150 nan 0.000 0.419 155 P HA 0.352 nan 4.420 nan 0.000 0.270 155 P C 0.907 178.283 177.300 0.128 0.000 1.223 155 P CA -0.292 62.885 63.100 0.129 0.000 0.785 155 P CB 0.333 32.112 31.700 0.131 0.000 0.923 156 I N -2.452 118.206 120.570 0.148 0.000 3.427 156 I HA 0.216 4.387 4.170 0.001 0.000 0.288 156 I C 0.598 176.805 176.117 0.151 0.000 1.249 156 I CA 0.216 61.596 61.300 0.133 0.000 1.421 156 I CB -0.223 37.857 38.000 0.133 0.000 1.086 156 I HN 0.018 nan 8.210 nan 0.000 0.448 157 F N 3.787 123.750 119.950 0.021 0.000 2.429 157 F HA 0.414 4.942 4.527 0.001 0.000 0.348 157 F C 0.020 175.824 175.800 0.006 0.000 1.109 157 F CA -0.426 57.576 58.000 0.004 0.000 1.232 157 F CB 0.510 39.499 39.000 -0.019 0.000 1.157 157 F HN 0.075 nan 8.300 nan 0.000 0.564 158 N N 6.800 124.912 118.700 -0.981 0.000 2.533 158 N HA 0.326 5.067 4.740 0.001 0.000 0.289 158 N C -2.323 172.585 175.510 -1.003 0.000 1.103 158 N CA -2.247 50.385 53.050 -0.698 0.000 0.877 158 N CB 1.972 40.263 38.487 -0.327 0.000 1.419 158 N HN 0.208 nan 8.380 nan 0.000 0.517 159 P HA -0.181 nan 4.420 nan 0.000 0.226 159 P C 0.846 178.021 177.300 -0.208 0.000 1.146 159 P CA 0.955 63.831 63.100 -0.374 0.000 0.773 159 P CB 0.625 32.298 31.700 -0.045 0.000 0.772 160 Q N 0.380 120.055 119.800 -0.210 0.000 2.167 160 Q HA -0.044 4.297 4.340 0.001 0.000 0.202 160 Q C 0.690 176.624 176.000 -0.110 0.000 0.970 160 Q CA 1.129 56.859 55.803 -0.121 0.000 0.855 160 Q CB -0.225 28.451 28.738 -0.103 0.000 0.911 160 Q HN 0.042 nan 8.270 nan 0.000 0.438 161 N N -0.566 118.036 118.700 -0.162 0.000 2.675 161 N HA 0.173 4.914 4.740 0.001 0.000 0.254 161 N C -2.525 172.932 175.510 -0.088 0.000 1.224 161 N CA -1.389 51.608 53.050 -0.090 0.000 0.777 161 N CB 1.632 40.082 38.487 -0.063 0.000 1.256 161 N HN 0.043 nan 8.380 nan 0.000 0.531 162 P HA -0.097 nan 4.420 nan 0.000 0.226 162 P C 1.449 178.961 177.300 0.353 0.000 1.153 162 P CA 0.257 63.495 63.100 0.229 0.000 0.777 162 P CB 0.903 32.820 31.700 0.362 0.000 0.794 163 L N 0.516 121.922 121.223 0.305 0.000 2.034 163 L HA -0.005 4.336 4.340 0.001 0.000 0.203 163 L C 2.137 179.141 176.870 0.223 0.000 1.074 163 L CA 2.061 57.092 54.840 0.319 0.000 0.748 163 L CB -1.005 41.109 42.059 0.091 0.000 0.905 163 L HN -0.276 nan 8.230 nan 0.000 0.439 164 K N -0.623 119.849 120.400 0.121 0.000 2.288 164 K HA 0.020 4.341 4.320 0.001 0.000 0.201 164 K C 1.636 178.309 176.600 0.121 0.000 1.048 164 K CA 1.366 57.721 56.287 0.113 0.000 0.956 164 K CB -0.742 31.794 32.500 0.060 0.000 0.746 164 K HN 0.624 nan 8.250 nan 0.000 0.461 165 T N -3.843 110.776 114.554 0.107 0.000 3.085 165 T HA 0.326 4.677 4.350 0.001 0.000 0.264 165 T C 1.230 176.094 174.700 0.274 0.000 1.019 165 T CA 0.240 62.412 62.100 0.120 0.000 0.910 165 T CB 0.751 69.599 68.868 -0.034 0.000 1.059 165 T HN 0.153 nan 8.240 nan 0.000 0.542 166 G N 0.504 109.466 108.800 0.271 0.000 2.579 166 G HA2 0.288 4.249 3.960 0.001 0.000 0.160 166 G HA3 0.288 4.249 3.960 0.001 0.000 0.160 166 G C 0.587 175.560 174.900 0.123 0.000 1.386 166 G CA -0.270 44.946 45.100 0.192 0.000 0.713 166 G HN 0.234 nan 8.290 nan 0.000 0.688 167 F N 1.774 121.857 119.950 0.222 0.000 2.091 167 F HA 0.008 4.536 4.527 0.001 0.000 0.299 167 F C 2.533 178.531 175.800 0.330 0.000 1.103 167 F CA 2.038 60.187 58.000 0.248 0.000 1.228 167 F CB -0.183 38.897 39.000 0.133 0.000 0.984 167 F HN 0.306 nan 8.300 nan 0.000 0.477 168 E N 0.493 120.971 120.200 0.463 0.000 2.015 168 E HA -0.167 4.184 4.350 0.001 0.000 0.191 168 E C -0.544 176.279 176.600 0.372 0.000 0.991 168 E CA 1.350 57.996 56.400 0.410 0.000 0.802 168 E CB -1.006 28.883 29.700 0.315 0.000 0.759 168 E HN 0.141 nan 8.360 nan 0.000 0.447 169 P HA -0.133 nan 4.420 nan 0.000 0.216 169 P C 1.584 179.010 177.300 0.210 0.000 1.150 169 P CA 1.076 64.304 63.100 0.214 0.000 0.837 169 P CB 0.011 31.812 31.700 0.168 0.000 0.786 170 V N -0.402 119.653 119.914 0.235 0.000 2.307 170 V HA -0.212 3.909 4.120 0.001 0.000 0.245 170 V C 2.483 178.730 176.094 0.255 0.000 1.045 170 V CA 1.692 64.116 62.300 0.207 0.000 1.024 170 V CB -1.476 30.465 31.823 0.195 0.000 0.651 170 V HN -0.047 nan 8.190 nan 0.000 0.449 171 F N 1.931 122.036 119.950 0.258 0.000 2.095 171 F HA -0.211 4.317 4.527 0.001 0.000 0.298 171 F C 2.324 178.262 175.800 0.230 0.000 1.104 171 F CA 2.048 60.207 58.000 0.265 0.000 1.232 171 F CB -0.405 38.792 39.000 0.329 0.000 0.987 171 F HN 0.176 nan 8.300 nan 0.000 0.475 172 N N 0.836 119.691 118.700 0.259 0.000 2.104 172 N HA -0.177 4.564 4.740 0.001 0.000 0.190 172 N C 2.005 177.553 175.510 0.064 0.000 1.024 172 N CA 1.627 54.774 53.050 0.161 0.000 0.853 172 N CB -0.938 37.674 38.487 0.209 0.000 1.008 172 N HN 0.448 nan 8.380 nan 0.000 0.424 173 A N 0.484 123.337 122.820 0.055 0.000 1.930 173 A HA -0.094 4.227 4.320 0.001 0.000 0.217 173 A C 2.263 179.823 177.584 -0.040 0.000 1.175 173 A CA 1.444 53.486 52.037 0.008 0.000 0.627 173 A CB -0.429 18.582 19.000 0.019 0.000 0.815 173 A HN 0.224 nan 8.150 nan 0.000 0.443 174 M N -1.194 118.366 119.600 -0.066 0.000 2.156 174 M HA -0.049 4.432 4.480 0.001 0.000 0.264 174 M C 1.939 178.123 176.300 -0.193 0.000 1.067 174 M CA 1.379 56.606 55.300 -0.121 0.000 1.131 174 M CB -0.519 32.023 32.600 -0.097 0.000 1.368 174 M HN 0.688 nan 8.290 nan 0.000 0.416 175 W N 0.963 121.963 121.300 -0.500 0.000 2.358 175 W HA -0.230 4.430 4.660 0.001 0.000 0.303 175 W C 1.568 177.947 176.519 -0.233 0.000 1.208 175 W CA 2.059 59.116 57.345 -0.481 0.000 1.274 175 W CB -0.702 28.355 29.460 -0.672 0.000 1.138 175 W HN 0.379 nan 8.180 nan 0.000 0.515 176 N N 0.252 118.945 118.700 -0.011 0.000 2.142 176 N HA -0.133 4.608 4.740 0.001 0.000 0.186 176 N C 2.066 177.563 175.510 -0.021 0.000 1.023 176 N CA 1.355 54.423 53.050 0.031 0.000 0.852 176 N CB -0.481 38.045 38.487 0.066 0.000 0.998 176 N HN 0.056 nan 8.380 nan 0.000 0.424 177 A N 1.286 124.040 122.820 -0.110 0.000 1.902 177 A HA -0.105 4.215 4.320 0.001 0.000 0.217 177 A C 2.129 179.594 177.584 -0.198 0.000 1.181 177 A CA 1.077 53.040 52.037 -0.123 0.000 0.623 177 A CB -0.677 18.251 19.000 -0.121 0.000 0.818 177 A HN 0.172 nan 8.150 nan 0.000 0.443 178 L N -1.189 119.825 121.223 -0.349 0.000 2.027 178 L HA -0.161 4.180 4.340 0.001 0.000 0.206 178 L C 2.708 179.267 176.870 -0.519 0.000 1.074 178 L CA 0.976 55.480 54.840 -0.559 0.000 0.745 178 L CB -0.468 41.108 42.059 -0.805 0.000 0.898 178 L HN 0.315 nan 8.230 nan 0.000 0.433 179 M N -1.056 118.219 119.600 -0.541 0.000 2.279 179 M HA -0.160 4.321 4.480 0.001 0.000 0.264 179 M C 1.861 177.919 176.300 -0.404 0.000 1.062 179 M CA 1.599 56.593 55.300 -0.510 0.000 1.099 179 M CB -1.044 31.206 32.600 -0.584 0.000 1.394 179 M HN 0.326 nan 8.290 nan 0.000 0.426 180 H N -1.363 117.551 119.070 -0.261 0.000 2.551 180 H HA 0.192 4.749 4.556 0.001 0.000 0.271 180 H C 0.467 175.672 175.328 -0.205 0.000 0.984 180 H CA -0.038 55.893 56.048 -0.196 0.000 1.164 180 H CB 0.525 30.193 29.762 -0.157 0.000 1.437 180 H HN 0.175 nan 8.280 nan 0.000 0.550 181 S N 2.785 118.400 115.700 -0.141 0.000 2.515 181 S HA 0.076 4.547 4.470 0.001 0.000 0.285 181 S C -2.318 172.175 174.600 -0.177 0.000 1.265 181 S CA -1.140 56.968 58.200 -0.154 0.000 1.079 181 S CB 0.379 63.476 63.200 -0.172 0.000 0.877 181 S HN 0.072 nan 8.310 nan 0.000 0.493 182 P HA 0.104 nan 4.420 nan 0.000 0.265 182 P C 0.090 177.303 177.300 -0.145 0.000 1.193 182 P CA -0.058 62.866 63.100 -0.293 0.000 0.765 182 P CB 0.364 31.672 31.700 -0.653 0.000 0.823 183 K N 1.922 122.260 120.400 -0.104 0.000 2.439 183 K HA -0.086 4.235 4.320 0.001 0.000 0.197 183 K C 0.990 177.568 176.600 -0.036 0.000 1.041 183 K CA 0.976 57.227 56.287 -0.059 0.000 0.970 183 K CB -0.101 32.365 32.500 -0.056 0.000 0.773 183 K HN 0.602 nan 8.250 nan 0.000 0.479 184 D N 1.431 121.822 120.400 -0.015 0.000 2.348 184 D HA -0.052 4.589 4.640 0.001 0.000 0.211 184 D C 0.983 177.298 176.300 0.026 0.000 0.998 184 D CA 0.027 54.039 54.000 0.021 0.000 0.873 184 D CB -0.257 40.588 40.800 0.075 0.000 0.925 184 D HN 0.302 nan 8.370 nan 0.000 0.524 185 I N -1.176 119.412 120.570 0.030 0.000 2.823 185 I HA 0.201 4.372 4.170 0.001 0.000 0.290 185 I C 0.001 176.040 176.117 -0.129 0.000 1.091 185 I CA -0.460 60.837 61.300 -0.004 0.000 1.365 185 I CB 0.945 38.980 38.000 0.058 0.000 1.427 185 I HN -0.420 nan 8.210 nan 0.000 0.583 186 D N 2.484 122.712 120.400 -0.287 0.000 2.216 186 D HA 0.227 4.867 4.640 0.001 0.000 0.208 186 D C 0.651 176.714 176.300 -0.395 0.000 0.960 186 D CA 0.883 54.638 54.000 -0.409 0.000 0.861 186 D CB 0.380 40.793 40.800 -0.646 0.000 0.985 186 D HN 0.826 nan 8.370 nan 0.000 0.493 187 G N -0.321 108.178 108.800 -0.502 0.000 2.659 187 G HA2 0.547 4.508 3.960 0.001 0.000 0.296 187 G HA3 0.547 4.508 3.960 0.001 0.000 0.296 187 G C -2.008 172.966 174.900 0.123 0.000 1.369 187 G CA -0.576 44.443 45.100 -0.136 0.000 0.937 187 G HN 0.039 nan 8.290 nan 0.000 0.485 188 L N 1.475 122.787 121.223 0.148 0.000 2.343 188 L HA 0.650 4.991 4.340 0.001 0.000 0.278 188 L C -0.649 176.295 176.870 0.123 0.000 0.996 188 L CA -0.716 54.198 54.840 0.123 0.000 0.831 188 L CB 1.241 43.312 42.059 0.020 0.000 1.232 188 L HN 0.432 nan 8.230 nan 0.000 0.413 189 I N 6.486 127.151 120.570 0.159 0.000 2.315 189 I HA 0.412 4.583 4.170 0.001 0.000 0.291 189 I C -0.537 175.628 176.117 0.081 0.000 1.006 189 I CA -0.160 61.216 61.300 0.126 0.000 1.265 189 I CB 0.905 39.007 38.000 0.171 0.000 1.387 189 I HN 0.493 nan 8.210 nan 0.000 0.475 190 I N 8.490 129.052 120.570 -0.014 0.000 2.569 190 I HA 0.454 4.625 4.170 0.001 0.000 0.290 190 I C -2.498 173.546 176.117 -0.122 0.000 1.088 190 I CA -1.741 59.503 61.300 -0.094 0.000 1.047 190 I CB 2.535 40.460 38.000 -0.125 0.000 1.237 190 I HN 0.321 nan 8.210 nan 0.000 0.421 191 P HA 0.284 nan 4.420 nan 0.000 0.304 191 P C -0.183 177.217 177.300 0.167 0.000 1.310 191 P CA -0.441 62.575 63.100 -0.141 0.000 0.796 191 P CB 0.912 32.037 31.700 -0.958 0.000 1.297 192 G N 0.072 108.976 108.800 0.173 0.000 2.432 192 G HA2 0.379 4.340 3.960 0.001 0.000 0.239 192 G HA3 0.379 4.340 3.960 0.001 0.000 0.239 192 G C -0.302 174.610 174.900 0.021 0.000 1.291 192 G CA -0.398 44.756 45.100 0.090 0.000 0.863 192 G HN 0.340 nan 8.290 nan 0.000 0.560 193 L N 1.534 122.790 121.223 0.055 0.000 2.307 193 L HA 0.270 4.611 4.340 0.001 0.000 0.284 193 L C 0.599 177.481 176.870 0.020 0.000 1.023 193 L CA -0.821 54.036 54.840 0.028 0.000 0.810 193 L CB 1.637 43.724 42.059 0.046 0.000 1.231 193 L HN 0.789 nan 8.230 nan 0.000 0.423 194 C N 0.031 119.346 119.300 0.025 0.000 4.784 194 C HA -0.188 4.273 4.460 0.001 0.000 0.261 194 C C 1.848 176.829 174.990 -0.016 0.000 1.492 194 C CA 1.066 60.101 59.018 0.029 0.000 1.622 194 C CB -2.941 24.822 27.740 0.038 0.000 1.855 194 C HN 0.998 nan 8.230 nan 0.000 0.662 195 T N -2.195 112.332 114.554 -0.045 0.000 3.169 195 T HA 0.439 4.790 4.350 0.001 0.000 0.250 195 T C 1.143 175.788 174.700 -0.091 0.000 1.111 195 T CA 1.239 63.277 62.100 -0.103 0.000 1.010 195 T CB 0.366 69.145 68.868 -0.148 0.000 0.984 195 T HN 0.936 nan 8.240 nan 0.000 0.537 196 G N 0.224 109.003 108.800 -0.035 0.000 2.930 196 G HA2 0.321 4.282 3.960 0.001 0.000 0.209 196 G HA3 0.321 4.282 3.960 0.001 0.000 0.209 196 G C 0.444 175.291 174.900 -0.088 0.000 2.018 196 G CA -0.549 44.513 45.100 -0.063 0.000 0.751 196 G HN 0.263 nan 8.290 nan 0.000 0.770 197 Y N 1.557 121.878 120.300 0.035 0.000 2.333 197 Y HA 0.045 4.595 4.550 0.001 0.000 0.290 197 Y C 3.099 179.028 175.900 0.049 0.000 1.144 197 Y CA 1.153 59.280 58.100 0.045 0.000 1.228 197 Y CB -0.071 38.427 38.460 0.062 0.000 0.985 197 Y HN 0.271 nan 8.280 nan 0.000 0.542 198 A N -0.288 122.636 122.820 0.173 0.000 2.067 198 A HA 0.145 4.466 4.320 0.001 0.000 0.219 198 A C 2.196 179.840 177.584 0.100 0.000 1.158 198 A CA 1.203 53.319 52.037 0.132 0.000 0.661 198 A CB -1.180 17.883 19.000 0.106 0.000 0.801 198 A HN 0.636 nan 8.150 nan 0.000 0.452 199 G N -1.651 107.170 108.800 0.035 0.000 2.153 199 G HA2 -0.193 3.768 3.960 0.001 0.000 0.252 199 G HA3 -0.193 3.768 3.960 0.001 0.000 0.252 199 G C 0.142 174.979 174.900 -0.104 0.000 0.994 199 G CA 0.220 45.316 45.100 -0.006 0.000 0.698 199 G HN 0.851 nan 8.290 nan 0.000 0.521 200 V N 1.524 121.338 119.914 -0.167 0.000 2.488 200 V HA 0.337 4.458 4.120 0.001 0.000 0.277 200 V C -1.273 174.520 176.094 -0.501 0.000 1.046 200 V CA -1.294 60.743 62.300 -0.439 0.000 0.986 200 V CB 1.269 32.954 31.823 -0.230 0.000 0.989 200 V HN 0.134 nan 8.190 nan 0.000 0.475 201 P HA 0.116 nan 4.420 nan 0.000 0.265 201 P C -2.077 175.012 177.300 -0.351 0.000 1.193 201 P CA -0.945 61.868 63.100 -0.479 0.000 0.765 201 P CB 0.168 31.562 31.700 -0.509 0.000 0.823 202 P HA -0.182 nan 4.420 nan 0.000 0.216 202 P C 1.400 178.583 177.300 -0.194 0.000 1.150 202 P CA 0.839 63.795 63.100 -0.241 0.000 0.843 202 P CB -0.217 31.333 31.700 -0.249 0.000 0.787 203 I N -1.362 119.108 120.570 -0.168 0.000 2.335 203 I HA -0.213 3.958 4.170 0.001 0.000 0.251 203 I C 1.858 177.935 176.117 -0.067 0.000 1.129 203 I CA 1.610 62.856 61.300 -0.090 0.000 1.402 203 I CB -0.414 37.545 38.000 -0.068 0.000 1.069 203 I HN -0.132 nan 8.210 nan 0.000 0.424 204 I N -1.192 119.243 120.570 -0.226 0.000 2.296 204 I HA -0.188 3.983 4.170 0.001 0.000 0.242 204 I C 2.596 178.587 176.117 -0.209 0.000 1.087 204 I CA 1.160 62.195 61.300 -0.441 0.000 1.393 204 I CB -0.514 36.975 38.000 -0.852 0.000 1.093 204 I HN 0.216 nan 8.210 nan 0.000 0.421 205 S N 0.422 116.018 115.700 -0.173 0.000 2.353 205 S HA -0.249 4.222 4.470 0.001 0.000 0.222 205 S C 2.306 176.976 174.600 0.117 0.000 1.035 205 S CA 1.968 60.157 58.200 -0.018 0.000 1.025 205 S CB -0.517 62.643 63.200 -0.066 0.000 0.902 205 S HN 0.530 nan 8.310 nan 0.000 0.440 206 C N 1.444 120.778 119.300 0.058 0.000 2.403 206 C HA -0.050 4.410 4.460 0.001 0.000 0.277 206 C C 2.687 177.856 174.990 0.298 0.000 1.248 206 C CA 1.343 60.461 59.018 0.167 0.000 1.762 206 C CB -1.304 26.431 27.740 -0.008 0.000 2.014 206 C HN 0.726 nan 8.230 nan 0.000 0.486 207 K N 0.732 121.310 120.400 0.297 0.000 2.057 207 K HA -0.124 4.196 4.320 0.001 0.000 0.206 207 K C 2.162 179.076 176.600 0.523 0.000 1.050 207 K CA 1.628 58.164 56.287 0.415 0.000 0.935 207 K CB -0.165 32.636 32.500 0.502 0.000 0.715 207 K HN 0.358 nan 8.250 nan 0.000 0.439 208 S N 0.567 116.611 115.700 0.573 0.000 2.406 208 S HA -0.041 4.430 4.470 0.001 0.000 0.228 208 S C 1.794 176.686 174.600 0.487 0.000 1.020 208 S CA 1.100 59.688 58.200 0.647 0.000 0.965 208 S CB -0.082 63.530 63.200 0.686 0.000 0.798 208 S HN 0.295 nan 8.310 nan 0.000 0.488 209 M N 0.924 120.747 119.600 0.371 0.000 2.132 209 M HA -0.075 4.405 4.480 0.001 0.000 0.263 209 M C 2.470 178.916 176.300 0.243 0.000 1.065 209 M CA 1.384 56.849 55.300 0.275 0.000 1.122 209 M CB -0.492 32.312 32.600 0.340 0.000 1.365 209 M HN 0.387 nan 8.290 nan 0.000 0.411 210 A N 0.064 123.069 122.820 0.308 0.000 1.902 210 A HA -0.201 4.120 4.320 0.001 0.000 0.217 210 A C 1.966 179.706 177.584 0.261 0.000 1.181 210 A CA 1.420 53.613 52.037 0.260 0.000 0.623 210 A CB -0.928 18.249 19.000 0.296 0.000 0.818 210 A HN 0.507 nan 8.150 nan 0.000 0.443 211 F N 1.042 121.080 119.950 0.147 0.000 2.113 211 F HA -0.020 4.508 4.527 0.001 0.000 0.297 211 F C 2.530 178.424 175.800 0.157 0.000 1.103 211 F CA 0.952 58.982 58.000 0.050 0.000 1.248 211 F CB -0.751 38.087 39.000 -0.270 0.000 0.999 211 F HN 0.244 nan 8.300 nan 0.000 0.475 212 A N 0.608 123.491 122.820 0.104 0.000 1.908 212 A HA -0.164 4.157 4.320 0.001 0.000 0.218 212 A C 2.389 179.968 177.584 -0.008 0.000 1.181 212 A CA 1.869 53.915 52.037 0.015 0.000 0.627 212 A CB -1.259 17.666 19.000 -0.127 0.000 0.818 212 A HN 0.497 nan 8.150 nan 0.000 0.445 213 L N -1.418 119.814 121.223 0.014 0.000 2.141 213 L HA -0.128 4.213 4.340 0.001 0.000 0.209 213 L C 2.790 179.702 176.870 0.069 0.000 1.094 213 L CA 1.469 56.333 54.840 0.040 0.000 0.763 213 L CB -0.316 41.753 42.059 0.016 0.000 0.908 213 L HN 0.462 nan 8.230 nan 0.000 0.437 214 R N 0.135 120.652 120.500 0.029 0.000 2.115 214 R HA -0.120 4.221 4.340 0.001 0.000 0.226 214 R C 2.264 178.554 176.300 -0.016 0.000 1.100 214 R CA 0.998 57.111 56.100 0.023 0.000 0.980 214 R CB -0.032 30.308 30.300 0.067 0.000 0.875 214 R HN 0.292 nan 8.270 nan 0.000 0.445 215 L N -0.611 120.557 121.223 -0.092 0.000 2.027 215 L HA -0.182 4.159 4.340 0.001 0.000 0.206 215 L C 2.262 179.174 176.870 0.069 0.000 1.074 215 L CA 1.212 56.025 54.840 -0.045 0.000 0.745 215 L CB -0.570 41.450 42.059 -0.066 0.000 0.898 215 L HN 0.241 nan 8.230 nan 0.000 0.433 216 Y N 0.542 120.811 120.300 -0.050 0.000 2.181 216 Y HA -0.239 4.312 4.550 0.001 0.000 0.288 216 Y C 2.422 178.282 175.900 -0.066 0.000 1.146 216 Y CA 1.582 59.629 58.100 -0.088 0.000 1.164 216 Y CB -0.174 38.205 38.460 -0.136 0.000 0.982 216 Y HN 0.078 nan 8.280 nan 0.000 0.515 217 M N -0.636 118.935 119.600 -0.047 0.000 2.619 217 M HA 0.033 4.514 4.480 0.001 0.000 0.251 217 M C 2.041 178.286 176.300 -0.092 0.000 1.106 217 M CA 0.877 56.101 55.300 -0.127 0.000 1.086 217 M CB -0.137 32.443 32.600 -0.034 0.000 1.465 217 M HN 0.385 nan 8.290 nan 0.000 0.506 218 A N 0.664 123.458 122.820 -0.043 0.000 2.167 218 A HA 0.350 4.671 4.320 0.001 0.000 0.214 218 A C 1.675 179.271 177.584 0.019 0.000 1.151 218 A CA 0.908 52.964 52.037 0.031 0.000 0.735 218 A CB -0.820 18.203 19.000 0.039 0.000 0.802 218 A HN 0.560 nan 8.150 nan 0.000 0.467 219 G N 1.087 109.815 108.800 -0.119 0.000 2.634 219 G HA2 -0.439 3.522 3.960 0.001 0.000 0.309 219 G HA3 -0.439 3.522 3.960 0.001 0.000 0.309 219 G C 0.569 175.366 174.900 -0.172 0.000 1.265 219 G CA 0.692 45.672 45.100 -0.201 0.000 0.998 219 G HN 0.844 nan 8.290 nan 0.000 0.551 220 D N -0.189 120.047 120.400 -0.275 0.000 2.340 220 D HA 0.026 4.667 4.640 0.001 0.000 0.220 220 D C 1.379 177.565 176.300 -0.190 0.000 1.039 220 D CA 0.723 54.595 54.000 -0.213 0.000 0.866 220 D CB -0.454 40.217 40.800 -0.215 0.000 0.913 220 D HN 0.614 nan 8.370 nan 0.000 0.523 221 H N 0.572 119.619 119.070 -0.039 0.000 2.545 221 H HA 0.197 4.754 4.556 0.001 0.000 0.282 221 H C 0.508 175.829 175.328 -0.012 0.000 1.020 221 H CA 0.603 56.635 56.048 -0.027 0.000 1.243 221 H CB 0.732 30.473 29.762 -0.035 0.000 1.377 221 H HN 0.293 nan 8.280 nan 0.000 0.581 222 I N 0.993 121.607 120.570 0.074 0.000 2.534 222 I HA 0.067 4.238 4.170 0.001 0.000 0.288 222 I C 0.187 176.324 176.117 0.033 0.000 1.077 222 I CA -0.780 60.554 61.300 0.057 0.000 1.051 222 I CB 2.102 40.136 38.000 0.057 0.000 1.234 222 I HN -0.043 nan 8.210 nan 0.000 0.425 223 S N 4.852 120.572 115.700 0.034 0.000 2.576 223 S HA 0.172 4.643 4.470 0.001 0.000 0.272 223 S C 0.917 175.540 174.600 0.038 0.000 1.352 223 S CA -0.356 57.860 58.200 0.027 0.000 1.021 223 S CB 1.056 64.275 63.200 0.031 0.000 0.887 223 S HN 0.676 nan 8.310 nan 0.000 0.542 224 K N 0.751 121.174 120.400 0.038 0.000 2.097 224 K HA -0.160 4.161 4.320 0.001 0.000 0.206 224 K C 2.071 178.702 176.600 0.051 0.000 1.049 224 K CA 1.652 57.976 56.287 0.062 0.000 0.933 224 K CB -0.255 32.279 32.500 0.057 0.000 0.717 224 K HN 0.723 nan 8.250 nan 0.000 0.442 225 E N 1.217 121.438 120.200 0.035 0.000 2.077 225 E HA -0.164 4.187 4.350 0.001 0.000 0.193 225 E C 1.759 178.370 176.600 0.018 0.000 0.989 225 E CA 0.690 57.105 56.400 0.025 0.000 0.800 225 E CB -0.107 29.612 29.700 0.032 0.000 0.746 225 E HN 0.110 nan 8.360 nan 0.000 0.452 226 L N 0.870 122.110 121.223 0.028 0.000 2.093 226 L HA -0.081 4.260 4.340 0.001 0.000 0.208 226 L C 1.715 178.584 176.870 -0.001 0.000 1.085 226 L CA 1.821 56.669 54.840 0.013 0.000 0.755 226 L CB -0.349 41.733 42.059 0.038 0.000 0.904 226 L HN -0.004 nan 8.230 nan 0.000 0.435 227 K N -0.483 119.931 120.400 0.023 0.000 2.057 227 K HA -0.151 4.170 4.320 0.001 0.000 0.207 227 K C 1.878 178.461 176.600 -0.028 0.000 1.049 227 K CA 1.390 57.690 56.287 0.021 0.000 0.931 227 K CB -0.318 32.233 32.500 0.085 0.000 0.714 227 K HN 0.394 nan 8.250 nan 0.000 0.440 228 N N 0.783 119.465 118.700 -0.030 0.000 2.104 228 N HA -0.143 4.598 4.740 0.001 0.000 0.190 228 N C 1.897 177.366 175.510 -0.069 0.000 1.024 228 N CA 1.105 54.114 53.050 -0.069 0.000 0.853 228 N CB -0.423 38.037 38.487 -0.045 0.000 1.008 228 N HN -0.031 nan 8.380 nan 0.000 0.424 229 V N 1.812 121.684 119.914 -0.070 0.000 2.358 229 V HA -0.143 3.978 4.120 0.001 0.000 0.246 229 V C 2.396 178.475 176.094 -0.026 0.000 1.047 229 V CA 1.075 63.307 62.300 -0.115 0.000 1.035 229 V CB -0.501 31.125 31.823 -0.328 0.000 0.658 229 V HN 0.225 nan 8.190 nan 0.000 0.452 230 L N -0.721 120.494 121.223 -0.013 0.000 2.083 230 L HA -0.171 4.170 4.340 0.001 0.000 0.209 230 L C 2.348 179.273 176.870 0.092 0.000 1.083 230 L CA 1.584 56.458 54.840 0.056 0.000 0.752 230 L CB -0.530 41.606 42.059 0.129 0.000 0.899 230 L HN 0.270 nan 8.230 nan 0.000 0.433 231 I N -0.629 119.966 120.570 0.041 0.000 2.202 231 I HA -0.339 3.832 4.170 0.001 0.000 0.242 231 I C 2.690 178.768 176.117 -0.065 0.000 1.091 231 I CA 1.409 62.667 61.300 -0.069 0.000 1.368 231 I CB -0.180 37.664 38.000 -0.260 0.000 1.058 231 I HN 0.293 nan 8.210 nan 0.000 0.410 232 M N -0.124 119.435 119.600 -0.070 0.000 2.106 232 M HA -0.293 4.188 4.480 0.001 0.000 0.259 232 M C 2.267 178.493 176.300 -0.122 0.000 1.068 232 M CA 2.194 57.440 55.300 -0.089 0.000 1.100 232 M CB -0.182 32.326 32.600 -0.154 0.000 1.351 232 M HN 0.135 nan 8.290 nan 0.000 0.404 233 Y N -1.591 118.704 120.300 -0.007 0.000 2.337 233 Y HA -0.188 4.363 4.550 0.001 0.000 0.293 233 Y C 2.117 177.999 175.900 -0.030 0.000 1.123 233 Y CA 1.532 59.628 58.100 -0.007 0.000 1.201 233 Y CB -0.749 37.685 38.460 -0.043 0.000 1.011 233 Y HN 0.354 nan 8.280 nan 0.000 0.545 234 Y N 0.290 120.478 120.300 -0.187 0.000 2.181 234 Y HA -0.196 4.355 4.550 0.001 0.000 0.288 234 Y C 1.546 177.357 175.900 -0.147 0.000 1.146 234 Y CA 1.572 59.441 58.100 -0.385 0.000 1.164 234 Y CB -0.411 37.504 38.460 -0.909 0.000 0.982 234 Y HN 0.019 nan 8.280 nan 0.000 0.515 235 L N 0.919 122.134 121.223 -0.012 0.000 2.627 235 L HA -0.021 4.320 4.340 0.001 0.000 0.233 235 L C 0.342 177.121 176.870 -0.151 0.000 1.144 235 L CA 0.518 55.364 54.840 0.010 0.000 0.892 235 L CB -0.525 41.709 42.059 0.291 0.000 1.039 235 L HN 0.315 nan 8.230 nan 0.000 0.442 236 Q N -0.988 118.728 119.800 -0.140 0.000 2.470 236 Q HA -0.240 4.101 4.340 0.001 0.000 0.294 236 Q C -0.963 174.828 176.000 -0.348 0.000 1.356 236 Q CA 0.649 56.327 55.803 -0.209 0.000 0.805 236 Q CB -1.991 26.584 28.738 -0.271 0.000 1.157 236 Q HN 0.474 nan 8.270 nan 0.000 0.431 237 Y N 0.261 120.476 120.300 -0.142 0.000 2.836 237 Y HA 0.243 4.794 4.550 0.001 0.000 0.359 237 Y C -1.741 174.009 175.900 -0.249 0.000 1.060 237 Y CA -2.223 55.786 58.100 -0.151 0.000 1.161 237 Y CB 0.815 39.190 38.460 -0.143 0.000 1.225 237 Y HN 0.052 nan 8.280 nan 0.000 0.621 238 P HA -0.060 nan 4.420 nan 0.000 0.252 238 P C -0.545 176.797 177.300 0.069 0.000 1.694 238 P CA 0.362 63.417 63.100 -0.074 0.000 1.163 238 P CB -0.324 31.488 31.700 0.185 0.000 1.934 239 F N 3.298 123.122 119.950 -0.210 0.000 2.293 239 F HA 0.212 4.740 4.527 0.001 0.000 0.370 239 F C 1.426 177.207 175.800 -0.031 0.000 1.090 239 F CA -0.873 57.018 58.000 -0.181 0.000 1.133 239 F CB 0.708 39.455 39.000 -0.421 0.000 1.360 239 F HN 0.021 nan 8.300 nan 0.000 0.489 240 E N 4.281 124.354 120.200 -0.211 0.000 2.114 240 E HA -0.198 4.153 4.350 0.001 0.000 0.199 240 E C -0.658 175.882 176.600 -0.100 0.000 1.008 240 E CA 1.705 58.077 56.400 -0.045 0.000 0.810 240 E CB -1.183 28.463 29.700 -0.089 0.000 0.739 240 E HN 0.511 nan 8.360 nan 0.000 0.456 241 P HA -0.117 nan 4.420 nan 0.000 0.223 241 P C 0.649 178.139 177.300 0.316 0.000 1.144 241 P CA 0.896 63.897 63.100 -0.166 0.000 0.783 241 P CB -0.079 31.375 31.700 -0.410 0.000 0.771 242 F N -2.755 117.236 119.950 0.068 0.000 2.645 242 F HA 0.264 4.791 4.527 0.001 0.000 0.300 242 F C 0.636 176.556 175.800 0.200 0.000 1.115 242 F CA -0.933 57.171 58.000 0.173 0.000 1.355 242 F CB -0.716 38.423 39.000 0.232 0.000 1.026 242 F HN -0.135 nan 8.300 nan 0.000 0.536 243 F N 4.929 125.019 119.950 0.235 0.000 2.363 243 F HA 0.466 4.993 4.527 0.001 0.000 0.366 243 F C -2.323 173.548 175.800 0.118 0.000 1.083 243 F CA -3.914 54.203 58.000 0.194 0.000 1.176 243 F CB 0.074 39.207 39.000 0.222 0.000 1.432 243 F HN -0.169 nan 8.300 nan 0.000 0.482 244 P HA 0.003 nan 4.420 nan 0.000 0.269 244 P C 0.507 177.923 177.300 0.193 0.000 1.215 244 P CA 0.208 63.449 63.100 0.236 0.000 0.780 244 P CB 1.201 33.000 31.700 0.165 0.000 0.898 245 E N 2.282 122.528 120.200 0.076 0.000 2.118 245 E HA -0.192 4.159 4.350 0.001 0.000 0.195 245 E C 1.862 178.493 176.600 0.052 0.000 0.992 245 E CA 2.148 58.558 56.400 0.017 0.000 0.804 245 E CB -0.713 28.985 29.700 -0.002 0.000 0.741 245 E HN 0.488 nan 8.360 nan 0.000 0.458 246 S N -1.005 114.740 115.700 0.076 0.000 2.399 246 S HA -0.189 4.282 4.470 0.001 0.000 0.231 246 S C 2.271 176.937 174.600 0.109 0.000 1.022 246 S CA 1.148 59.392 58.200 0.074 0.000 0.983 246 S CB -0.864 62.374 63.200 0.063 0.000 0.803 246 S HN 0.420 nan 8.310 nan 0.000 0.480 247 C N 1.689 121.097 119.300 0.180 0.000 2.464 247 C HA 0.201 4.662 4.460 0.001 0.000 0.278 247 C C 2.747 177.924 174.990 0.311 0.000 1.375 247 C CA 0.285 59.450 59.018 0.245 0.000 1.761 247 C CB -0.919 27.003 27.740 0.303 0.000 1.944 247 C HN 0.631 nan 8.230 nan 0.000 0.509 248 K N 0.979 121.529 120.400 0.250 0.000 2.057 248 K HA -0.023 4.298 4.320 0.001 0.000 0.206 248 K C 1.707 178.346 176.600 0.064 0.000 1.050 248 K CA 1.227 57.569 56.287 0.090 0.000 0.935 248 K CB -0.202 32.200 32.500 -0.162 0.000 0.715 248 K HN 0.475 nan 8.250 nan 0.000 0.439 249 I N 1.137 121.737 120.570 0.051 0.000 2.361 249 I HA -0.247 3.924 4.170 0.001 0.000 0.251 249 I C 2.496 178.644 176.117 0.051 0.000 1.133 249 I CA 1.186 62.508 61.300 0.036 0.000 1.413 249 I CB -0.144 37.874 38.000 0.029 0.000 1.073 249 I HN 0.264 nan 8.210 nan 0.000 0.424 250 E N 0.238 120.483 120.200 0.075 0.000 2.152 250 E HA -0.199 4.152 4.350 0.001 0.000 0.192 250 E C 2.339 178.983 176.600 0.073 0.000 0.983 250 E CA 1.104 57.546 56.400 0.071 0.000 0.818 250 E CB 0.096 29.843 29.700 0.079 0.000 0.758 250 E HN 0.529 nan 8.360 nan 0.000 0.467 251 C N 0.764 120.122 119.300 0.097 0.000 2.446 251 C HA -0.074 4.386 4.460 0.001 0.000 0.277 251 C C 2.586 177.610 174.990 0.056 0.000 1.275 251 C CA 0.613 59.683 59.018 0.088 0.000 1.727 251 C CB -0.779 27.041 27.740 0.132 0.000 2.010 251 C HN 0.523 nan 8.230 nan 0.000 0.486 252 Q N 0.653 120.480 119.800 0.046 0.000 2.124 252 Q HA -0.227 4.114 4.340 0.001 0.000 0.202 252 Q C 2.223 178.238 176.000 0.025 0.000 0.977 252 Q CA 1.416 57.235 55.803 0.027 0.000 0.850 252 Q CB -0.211 28.536 28.738 0.016 0.000 0.901 252 Q HN 0.650 nan 8.270 nan 0.000 0.429 253 K N 0.838 121.256 120.400 0.029 0.000 2.103 253 K HA -0.069 4.252 4.320 0.001 0.000 0.204 253 K C 1.744 178.360 176.600 0.025 0.000 1.052 253 K CA 0.732 57.034 56.287 0.026 0.000 0.945 253 K CB 0.119 32.636 32.500 0.029 0.000 0.722 253 K HN 0.151 nan 8.250 nan 0.000 0.443 254 L N -0.495 120.747 121.223 0.032 0.000 2.554 254 L HA 0.110 4.451 4.340 0.001 0.000 0.226 254 L C 0.977 177.861 176.870 0.023 0.000 1.137 254 L CA 0.558 55.415 54.840 0.029 0.000 0.863 254 L CB 0.188 42.270 42.059 0.038 0.000 0.985 254 L HN 0.563 nan 8.230 nan 0.000 0.451 255 G N 0.928 109.742 108.800 0.024 0.000 2.132 255 G HA2 -0.259 3.701 3.960 0.001 0.000 0.228 255 G HA3 -0.259 3.701 3.960 0.001 0.000 0.228 255 G C 0.100 175.016 174.900 0.027 0.000 1.000 255 G CA -0.323 44.790 45.100 0.021 0.000 0.693 255 G HN 0.268 nan 8.290 nan 0.000 0.515 256 I N 1.200 121.790 120.570 0.034 0.000 2.342 256 I HA 0.216 4.387 4.170 0.001 0.000 0.291 256 I C 0.161 176.300 176.117 0.037 0.000 1.010 256 I CA -0.698 60.625 61.300 0.038 0.000 1.308 256 I CB 1.162 39.189 38.000 0.045 0.000 1.400 256 I HN 0.038 nan 8.210 nan 0.000 0.488 257 D N 6.927 127.346 120.400 0.032 0.000 2.358 257 D HA 0.107 4.748 4.640 0.001 0.000 0.258 257 D C 1.072 177.387 176.300 0.024 0.000 1.223 257 D CA 0.171 54.185 54.000 0.024 0.000 0.886 257 D CB 1.030 41.843 40.800 0.022 0.000 1.120 257 D HN 0.441 nan 8.370 nan 0.000 0.482 258 I N 3.225 123.808 120.570 0.022 0.000 2.315 258 I HA -0.229 3.942 4.170 0.001 0.000 0.248 258 I C 2.096 178.205 176.117 -0.013 0.000 1.117 258 I CA 0.592 61.907 61.300 0.026 0.000 1.404 258 I CB 0.048 38.050 38.000 0.003 0.000 1.071 258 I HN 0.370 nan 8.210 nan 0.000 0.419 259 E N 0.784 120.974 120.200 -0.017 0.000 2.051 259 E HA -0.204 4.147 4.350 0.001 0.000 0.192 259 E C 2.218 178.808 176.600 -0.016 0.000 0.991 259 E CA 1.463 57.850 56.400 -0.022 0.000 0.799 259 E CB -0.365 29.326 29.700 -0.016 0.000 0.748 259 E HN 0.532 nan 8.360 nan 0.000 0.449 260 M N 0.102 119.703 119.600 0.002 0.000 2.394 260 M HA -0.079 4.402 4.480 0.001 0.000 0.264 260 M C 2.191 178.521 176.300 0.051 0.000 1.073 260 M CA 0.554 55.870 55.300 0.027 0.000 1.111 260 M CB -0.156 32.471 32.600 0.044 0.000 1.401 260 M HN 0.059 nan 8.290 nan 0.000 0.448 261 L N 1.062 122.277 121.223 -0.012 0.000 2.044 261 L HA -0.095 4.246 4.340 0.001 0.000 0.205 261 L C 1.996 178.711 176.870 -0.259 0.000 1.075 261 L CA 1.951 56.733 54.840 -0.098 0.000 0.747 261 L CB -0.553 41.417 42.059 -0.150 0.000 0.903 261 L HN 0.097 nan 8.230 nan 0.000 0.435 262 K N -0.476 119.738 120.400 -0.310 0.000 2.442 262 K HA -0.027 4.294 4.320 0.001 0.000 0.198 262 K C 1.252 177.866 176.600 0.024 0.000 1.044 262 K CA 1.146 57.254 56.287 -0.299 0.000 0.948 262 K CB -0.191 32.243 32.500 -0.109 0.000 0.762 262 K HN 0.586 nan 8.250 nan 0.000 0.472 263 S N -0.437 115.281 115.700 0.031 0.000 2.749 263 S HA 0.130 4.601 4.470 0.001 0.000 0.246 263 S C 0.044 174.667 174.600 0.039 0.000 1.023 263 S CA -0.831 57.396 58.200 0.044 0.000 1.012 263 S CB -0.366 62.836 63.200 0.002 0.000 0.942 263 S HN 0.167 nan 8.310 nan 0.000 0.531 264 F N 4.062 123.984 119.950 -0.047 0.000 2.623 264 F HA 0.280 4.808 4.527 0.001 0.000 0.383 264 F C 0.359 176.078 175.800 -0.135 0.000 1.077 264 F CA 0.151 58.100 58.000 -0.086 0.000 1.268 264 F CB 0.371 39.323 39.000 -0.080 0.000 1.053 264 F HN 0.247 nan 8.300 nan 0.000 0.571 265 N N 6.176 124.363 118.700 -0.854 0.000 2.518 265 N HA 0.075 4.816 4.740 0.001 0.000 0.254 265 N C 0.557 175.465 175.510 -1.003 0.000 0.979 265 N CA -0.302 52.349 53.050 -0.665 0.000 0.930 265 N CB 1.538 39.771 38.487 -0.423 0.000 1.152 265 N HN 0.661 nan 8.380 nan 0.000 0.505 266 V N 3.912 123.293 119.914 -0.889 0.000 2.688 266 V HA -0.157 3.964 4.120 0.001 0.000 0.256 266 V C 1.498 177.108 176.094 -0.808 0.000 1.084 266 V CA 1.953 63.681 62.300 -0.953 0.000 1.103 266 V CB -0.100 30.971 31.823 -1.252 0.000 0.688 266 V HN 0.646 nan 8.190 nan 0.000 0.480 267 E N -0.866 118.997 120.200 -0.563 0.000 2.442 267 E HA -0.049 4.302 4.350 0.001 0.000 0.195 267 E C 1.613 178.106 176.600 -0.179 0.000 1.030 267 E CA 0.488 56.736 56.400 -0.253 0.000 0.869 267 E CB 0.154 29.783 29.700 -0.119 0.000 0.857 267 E HN 0.613 nan 8.360 nan 0.000 0.505 268 K N 0.020 120.251 120.400 -0.282 0.000 2.544 268 K HA 0.101 4.421 4.320 0.001 0.000 0.213 268 K C -0.219 176.244 176.600 -0.227 0.000 1.392 268 K CA -0.074 56.091 56.287 -0.203 0.000 0.980 268 K CB 1.009 33.403 32.500 -0.176 0.000 1.177 268 K HN -0.067 nan 8.250 nan 0.000 0.570 269 D N 1.490 121.640 120.400 -0.416 0.000 2.175 269 D HA 0.288 4.929 4.640 0.001 0.000 0.248 269 D C -0.366 175.879 176.300 -0.091 0.000 1.047 269 D CA -0.213 53.584 54.000 -0.338 0.000 0.883 269 D CB 1.607 42.044 40.800 -0.606 0.000 1.180 269 D HN 0.108 nan 8.370 nan 0.000 0.438 270 A N 1.788 124.656 122.820 0.080 0.000 2.425 270 A HA 0.183 4.504 4.320 0.001 0.000 0.249 270 A C 1.555 179.335 177.584 0.326 0.000 1.084 270 A CA -0.379 51.765 52.037 0.179 0.000 0.781 270 A CB 0.051 19.126 19.000 0.125 0.000 1.019 270 A HN 0.676 nan 8.150 nan 0.000 0.490 271 I N 0.701 121.452 120.570 0.303 0.000 2.335 271 I HA -0.246 3.925 4.170 0.001 0.000 0.251 271 I C 1.944 178.176 176.117 0.192 0.000 1.129 271 I CA 1.460 62.918 61.300 0.263 0.000 1.402 271 I CB -0.348 37.828 38.000 0.294 0.000 1.069 271 I HN 0.751 nan 8.210 nan 0.000 0.424 272 E N 0.769 121.073 120.200 0.174 0.000 2.171 272 E HA -0.224 4.127 4.350 0.001 0.000 0.197 272 E C 1.935 178.603 176.600 0.113 0.000 0.997 272 E CA 1.115 57.591 56.400 0.127 0.000 0.810 272 E CB -0.321 29.442 29.700 0.104 0.000 0.738 272 E HN 0.313 nan 8.360 nan 0.000 0.467 273 L N -0.429 120.882 121.223 0.147 0.000 2.362 273 L HA -0.088 4.252 4.340 0.001 0.000 0.219 273 L C 1.774 178.685 176.870 0.069 0.000 1.134 273 L CA 1.241 56.160 54.840 0.132 0.000 0.807 273 L CB -0.179 42.014 42.059 0.223 0.000 0.927 273 L HN 0.184 nan 8.230 nan 0.000 0.447 274 L N -1.838 119.396 121.223 0.018 0.000 2.286 274 L HA 0.160 4.500 4.340 0.001 0.000 0.203 274 L C 0.486 177.393 176.870 0.061 0.000 1.068 274 L CA 0.329 55.147 54.840 -0.037 0.000 0.811 274 L CB 0.323 42.266 42.059 -0.194 0.000 0.989 274 L HN -0.038 nan 8.230 nan 0.000 0.467 275 I N 0.919 121.550 120.570 0.103 0.000 2.537 275 I HA 0.278 4.449 4.170 0.001 0.000 0.276 275 I C -2.454 173.708 176.117 0.075 0.000 1.063 275 I CA -1.792 59.565 61.300 0.095 0.000 1.144 275 I CB 1.354 39.425 38.000 0.118 0.000 1.252 275 I HN -0.228 nan 8.210 nan 0.000 0.480 276 P HA 0.127 nan 4.420 nan 0.000 0.265 276 P C 0.583 177.899 177.300 0.027 0.000 1.193 276 P CA -0.088 63.036 63.100 0.041 0.000 0.765 276 P CB 0.606 32.323 31.700 0.029 0.000 0.823 277 R N 3.197 123.714 120.500 0.028 0.000 2.193 277 R HA -0.166 4.175 4.340 0.001 0.000 0.229 277 R C 1.995 178.286 176.300 -0.015 0.000 1.110 277 R CA 1.134 57.241 56.100 0.012 0.000 0.988 277 R CB -0.309 30.003 30.300 0.021 0.000 0.871 277 R HN 0.573 nan 8.270 nan 0.000 0.458 278 R N 0.340 120.832 120.500 -0.013 0.000 2.293 278 R HA -0.022 4.319 4.340 0.001 0.000 0.219 278 R C 0.774 177.036 176.300 -0.063 0.000 1.091 278 R CA 0.720 56.802 56.100 -0.031 0.000 1.004 278 R CB -0.249 30.041 30.300 -0.017 0.000 0.865 278 R HN 0.022 nan 8.270 nan 0.000 0.469 279 I N 0.000 120.532 120.570 -0.063 0.000 2.984 279 I HA 0.000 4.171 4.170 0.001 0.000 0.288 279 I CA 0.000 61.234 61.300 -0.109 0.000 1.566 279 I CB 0.000 37.973 38.000 -0.044 0.000 1.214 279 I HN 0.000 nan 8.210 nan 0.000 0.494