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 3dei_1_A DATA FIRST_RESID 34 DATA SEQUENCE DNSYKMDYPE MGLCIIINNK NFHKSTGMTS RSGTDVDAAN LRETFRNLKY DATA SEQUENCE EVRNKNDLTR EEIVELMRDV SKEDHSKRSS FVCVLLSHGE EGIIFGTNGP DATA SEQUENCE VDLKKITNFF RGDRCRSLTG KPKLFIIQAX RGTELDCGIE XXXXXXXXXX DATA SEQUENCE XXKIPVDADF LYAYSTAPGY YSWRNSKDGS WFIQSLCAML KQYADKLEFM DATA SEQUENCE HILTRVNRKV ATEFESFSFD ATFHAKKQIP CIVSMLTKEL YFYH 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 34 D HA 0.000 nan 4.640 nan 0.000 0.175 34 D C 0.000 176.272 176.300 -0.047 0.000 2.045 34 D CA 0.000 53.985 54.000 -0.025 0.000 0.868 34 D CB 0.000 40.788 40.800 -0.020 0.000 0.688 35 N N -0.297 118.379 118.700 -0.040 0.000 2.349 35 N HA 0.025 4.774 4.740 0.016 0.000 0.180 35 N C 0.394 175.857 175.510 -0.078 0.000 1.024 35 N CA 0.272 53.295 53.050 -0.045 0.000 0.869 35 N CB 0.448 38.930 38.487 -0.008 0.000 1.022 35 N HN 0.281 nan 8.380 nan 0.000 0.433 36 S N -0.628 115.045 115.700 -0.044 0.000 2.607 36 S HA 0.395 4.874 4.470 0.016 0.000 0.303 36 S C -0.823 173.743 174.600 -0.056 0.000 1.086 36 S CA -0.883 57.300 58.200 -0.028 0.000 0.995 36 S CB 0.918 64.234 63.200 0.192 0.000 1.084 36 S HN 0.043 nan 8.310 nan 0.000 0.507 37 Y N 1.599 121.918 120.300 0.031 0.000 2.550 37 Y HA 0.184 4.742 4.550 0.014 0.000 0.343 37 Y C 1.144 177.078 175.900 0.057 0.000 1.245 37 Y CA 0.113 58.231 58.100 0.031 0.000 1.462 37 Y CB 0.593 39.050 38.460 -0.004 0.000 1.340 37 Y HN 0.640 nan 8.280 nan 0.000 0.604 38 K N 3.477 124.041 120.400 0.272 0.000 2.338 38 K HA 0.134 4.464 4.320 0.016 0.000 0.290 38 K C -0.464 176.294 176.600 0.263 0.000 1.069 38 K CA -0.254 56.154 56.287 0.202 0.000 0.941 38 K CB 0.152 32.734 32.500 0.136 0.000 1.023 38 K HN 0.643 nan 8.250 nan 0.000 0.477 39 M N 4.235 123.980 119.600 0.241 0.000 2.771 39 M HA 0.050 4.540 4.480 0.016 0.000 0.341 39 M C -0.315 176.210 176.300 0.375 0.000 1.226 39 M CA -0.045 55.399 55.300 0.241 0.000 0.955 39 M CB 0.139 32.781 32.600 0.070 0.000 1.318 39 M HN 0.633 nan 8.290 nan 0.000 0.514 40 D N -1.394 119.165 120.400 0.264 0.000 2.479 40 D HA 0.027 4.677 4.640 0.016 0.000 0.218 40 D C 0.126 176.423 176.300 -0.005 0.000 1.177 40 D CA -0.317 53.742 54.000 0.098 0.000 0.830 40 D CB -0.340 40.383 40.800 -0.128 0.000 1.014 40 D HN 0.093 nan 8.370 nan 0.000 0.503 41 Y N 1.262 121.590 120.300 0.046 0.000 2.554 41 Y HA 0.083 4.634 4.550 0.003 0.000 0.353 41 Y C -0.731 175.174 175.900 0.007 0.000 1.269 41 Y CA -0.921 57.191 58.100 0.019 0.000 1.494 41 Y CB -0.136 38.335 38.460 0.018 0.000 1.365 41 Y HN -0.118 nan 8.280 nan 0.000 0.664 42 P HA -0.152 nan 4.420 nan 0.000 0.218 42 P C -0.842 176.502 177.300 0.073 0.000 1.146 42 P CA 1.665 64.819 63.100 0.089 0.000 0.813 42 P CB 0.270 32.019 31.700 0.081 0.000 0.778 43 E N -2.801 117.453 120.200 0.089 0.000 2.340 43 E HA 0.262 4.622 4.350 0.016 0.000 0.273 43 E C 0.616 177.199 176.600 -0.028 0.000 0.891 43 E CA -0.802 55.608 56.400 0.016 0.000 0.757 43 E CB 1.182 30.882 29.700 0.000 0.000 1.231 43 E HN -0.277 nan 8.360 nan 0.000 0.439 44 M N 0.689 120.187 119.600 -0.169 0.000 2.067 44 M HA 0.083 4.573 4.480 0.016 0.000 0.260 44 M C 0.941 177.025 176.300 -0.361 0.000 1.069 44 M CA 1.839 56.901 55.300 -0.397 0.000 1.117 44 M CB -1.090 30.943 32.600 -0.946 0.000 1.334 44 M HN 0.840 nan 8.290 nan 0.000 0.407 45 G N -0.481 108.163 108.800 -0.260 0.000 2.353 45 G HA2 0.211 4.181 3.960 0.016 0.000 0.424 45 G HA3 0.211 4.181 3.960 0.016 0.000 0.424 45 G C -1.490 173.522 174.900 0.186 0.000 1.320 45 G CA -1.038 44.067 45.100 0.009 0.000 0.995 45 G HN 0.212 nan 8.290 nan 0.000 0.580 46 L N -0.898 120.490 121.223 0.276 0.000 2.453 46 L HA 0.727 5.077 4.340 0.016 0.000 0.261 46 L C 1.045 178.019 176.870 0.172 0.000 1.179 46 L CA -1.192 53.805 54.840 0.261 0.000 0.813 46 L CB 0.922 43.150 42.059 0.282 0.000 1.110 46 L HN 1.034 nan 8.230 nan 0.000 0.466 47 C N 3.250 122.547 119.300 -0.005 0.000 2.814 47 C HA 0.643 5.113 4.460 0.016 0.000 0.269 47 C C 0.044 174.891 174.990 -0.237 0.000 1.090 47 C CA -0.593 58.217 59.018 -0.347 0.000 1.492 47 C CB -1.526 25.906 27.740 -0.514 0.000 1.825 47 C HN 0.661 nan 8.230 nan 0.000 0.442 48 I N 4.812 125.278 120.570 -0.173 0.000 2.696 48 I HA 0.362 4.542 4.170 0.016 0.000 0.284 48 I C 0.408 176.418 176.117 -0.178 0.000 1.129 48 I CA 0.639 61.888 61.300 -0.086 0.000 1.410 48 I CB 0.669 38.704 38.000 0.059 0.000 1.399 48 I HN 0.479 nan 8.210 nan 0.000 0.579 49 I N 6.881 127.387 120.570 -0.107 0.000 2.531 49 I HA 0.272 4.452 4.170 0.016 0.000 0.283 49 I C -1.065 175.027 176.117 -0.043 0.000 1.083 49 I CA -0.422 60.815 61.300 -0.106 0.000 1.071 49 I CB 1.265 39.198 38.000 -0.113 0.000 1.210 49 I HN 0.295 nan 8.210 nan 0.000 0.450 50 I N 5.957 126.517 120.570 -0.018 0.000 2.291 50 I HA 0.187 4.367 4.170 0.016 0.000 0.290 50 I C 0.460 176.579 176.117 0.003 0.000 1.050 50 I CA 0.162 61.465 61.300 0.004 0.000 1.245 50 I CB 0.562 38.583 38.000 0.034 0.000 1.405 50 I HN 0.506 nan 8.210 nan 0.000 0.478 51 N N 5.811 124.505 118.700 -0.011 0.000 2.558 51 N HA 0.257 5.007 4.740 0.016 0.000 0.242 51 N C -1.006 174.479 175.510 -0.041 0.000 0.979 51 N CA -0.563 52.480 53.050 -0.012 0.000 0.931 51 N CB 0.528 39.008 38.487 -0.011 0.000 1.122 51 N HN 0.426 nan 8.380 nan 0.000 0.508 52 N N 3.107 121.779 118.700 -0.047 0.000 2.485 52 N HA 0.081 4.831 4.740 0.016 0.000 0.243 52 N C 0.489 175.904 175.510 -0.158 0.000 0.987 52 N CA -0.203 52.744 53.050 -0.172 0.000 0.940 52 N CB 1.937 40.286 38.487 -0.229 0.000 1.122 52 N HN 0.672 nan 8.380 nan 0.000 0.509 53 K N 1.802 122.100 120.400 -0.170 0.000 2.262 53 K HA 0.198 4.527 4.320 0.016 0.000 0.200 53 K C -0.309 176.304 176.600 0.021 0.000 1.058 53 K CA 0.479 56.752 56.287 -0.024 0.000 0.974 53 K CB 0.427 32.922 32.500 -0.008 0.000 0.910 53 K HN 0.336 nan 8.250 nan 0.000 0.484 54 N N 0.579 119.188 118.700 -0.151 0.000 2.372 54 N HA 0.240 4.990 4.740 0.016 0.000 0.291 54 N C -1.302 174.078 175.510 -0.216 0.000 1.024 54 N CA -0.323 52.712 53.050 -0.025 0.000 0.873 54 N CB 1.356 39.848 38.487 0.008 0.000 1.206 54 N HN -0.069 nan 8.380 nan 0.000 0.486 55 F N -0.044 119.949 119.950 0.072 0.000 2.575 55 F HA 0.352 4.889 4.527 0.016 0.000 0.330 55 F C 1.210 177.116 175.800 0.177 0.000 1.056 55 F CA -0.722 57.326 58.000 0.080 0.000 0.964 55 F CB 0.831 39.863 39.000 0.053 0.000 1.258 55 F HN 0.270 nan 8.300 nan 0.000 0.484 56 H N 0.331 119.523 119.070 0.203 0.000 2.790 56 H HA 0.030 4.596 4.556 0.016 0.000 0.358 56 H C 0.771 176.161 175.328 0.103 0.000 1.103 56 H CA -0.292 55.827 56.048 0.118 0.000 1.426 56 H CB 1.118 30.938 29.762 0.096 0.000 1.424 56 H HN 0.486 nan 8.280 nan 0.000 0.599 57 K N 1.192 121.696 120.400 0.173 0.000 2.209 57 K HA -0.124 4.206 4.320 0.016 0.000 0.204 57 K C 1.535 178.188 176.600 0.087 0.000 1.048 57 K CA 1.318 57.664 56.287 0.098 0.000 0.940 57 K CB 0.027 32.557 32.500 0.049 0.000 0.729 57 K HN 0.565 nan 8.250 nan 0.000 0.451 58 S N -1.296 114.473 115.700 0.114 0.000 2.803 58 S HA 0.039 4.518 4.470 0.016 0.000 0.228 58 S C 0.556 175.210 174.600 0.091 0.000 0.953 58 S CA 0.443 58.698 58.200 0.092 0.000 0.983 58 S CB 0.071 63.331 63.200 0.100 0.000 0.784 58 S HN 0.234 nan 8.310 nan 0.000 0.498 59 T N -1.137 113.467 114.554 0.083 0.000 2.969 59 T HA 0.488 4.847 4.350 0.016 0.000 0.258 59 T C 1.610 176.283 174.700 -0.046 0.000 0.962 59 T CA 0.126 62.250 62.100 0.039 0.000 0.903 59 T CB 0.251 69.167 68.868 0.081 0.000 1.177 59 T HN 0.698 nan 8.240 nan 0.000 0.511 60 G N 2.426 111.206 108.800 -0.033 0.000 2.353 60 G HA2 -0.304 3.665 3.960 0.016 0.000 0.258 60 G HA3 -0.304 3.665 3.960 0.016 0.000 0.258 60 G C 0.335 175.147 174.900 -0.146 0.000 1.013 60 G CA 0.423 45.476 45.100 -0.079 0.000 0.622 60 G HN 0.416 nan 8.290 nan 0.000 0.535 61 M N 2.798 122.271 119.600 -0.211 0.000 2.284 61 M HA 0.224 4.713 4.480 0.016 0.000 0.351 61 M C 1.351 177.536 176.300 -0.190 0.000 1.443 61 M CA 1.014 56.081 55.300 -0.387 0.000 1.031 61 M CB -0.224 32.029 32.600 -0.580 0.000 1.893 61 M HN 0.554 nan 8.290 nan 0.000 0.456 62 T N 0.436 114.888 114.554 -0.171 0.000 2.874 62 T HA 0.430 4.790 4.350 0.016 0.000 0.281 62 T C 0.513 175.284 174.700 0.118 0.000 0.994 62 T CA -1.001 61.096 62.100 -0.006 0.000 1.015 62 T CB 0.927 69.777 68.868 -0.029 0.000 1.028 62 T HN 0.675 nan 8.240 nan 0.000 0.523 63 S N 0.852 116.645 115.700 0.156 0.000 2.545 63 S HA 0.301 4.781 4.470 0.016 0.000 0.275 63 S C 0.063 174.748 174.600 0.142 0.000 1.299 63 S CA -1.032 57.306 58.200 0.231 0.000 1.048 63 S CB 0.202 63.513 63.200 0.185 0.000 0.938 63 S HN 0.685 nan 8.310 nan 0.000 0.496 64 R N 2.839 123.429 120.500 0.149 0.000 2.893 64 R HA 0.189 4.538 4.340 0.016 0.000 0.243 64 R C -0.180 176.153 176.300 0.056 0.000 1.481 64 R CA -0.113 56.014 56.100 0.045 0.000 1.250 64 R CB -0.076 30.213 30.300 -0.018 0.000 1.213 64 R HN 0.645 nan 8.270 nan 0.000 0.609 65 S N 0.813 116.549 115.700 0.059 0.000 2.546 65 S HA 0.151 4.631 4.470 0.016 0.000 0.290 65 S C 1.433 176.068 174.600 0.058 0.000 1.290 65 S CA 0.549 58.785 58.200 0.059 0.000 1.069 65 S CB 1.102 64.340 63.200 0.063 0.000 0.846 65 S HN 0.905 nan 8.310 nan 0.000 0.495 66 G N 2.294 111.127 108.800 0.055 0.000 2.159 66 G HA2 -0.328 3.642 3.960 0.016 0.000 0.256 66 G HA3 -0.328 3.642 3.960 0.016 0.000 0.256 66 G C 0.875 175.807 174.900 0.052 0.000 0.977 66 G CA 0.613 45.748 45.100 0.058 0.000 0.652 66 G HN 0.739 nan 8.290 nan 0.000 0.531 67 T N -0.102 114.478 114.554 0.043 0.000 2.833 67 T HA -0.050 4.310 4.350 0.016 0.000 0.269 67 T C 2.031 176.749 174.700 0.031 0.000 1.054 67 T CA 2.068 64.189 62.100 0.036 0.000 1.135 67 T CB -0.307 68.577 68.868 0.027 0.000 0.869 67 T HN 0.357 nan 8.240 nan 0.000 0.466 68 D N 0.665 121.082 120.400 0.028 0.000 2.182 68 D HA -0.074 4.575 4.640 0.016 0.000 0.201 68 D C 2.179 178.496 176.300 0.028 0.000 0.986 68 D CA 0.765 54.779 54.000 0.023 0.000 0.847 68 D CB -0.461 40.351 40.800 0.020 0.000 0.942 68 D HN 0.318 nan 8.370 nan 0.000 0.467 69 V N 1.538 121.474 119.914 0.037 0.000 2.324 69 V HA -0.244 3.886 4.120 0.016 0.000 0.250 69 V C 1.939 178.057 176.094 0.040 0.000 1.060 69 V CA 1.810 64.135 62.300 0.041 0.000 1.042 69 V CB -0.373 31.483 31.823 0.055 0.000 0.650 69 V HN 0.127 nan 8.190 nan 0.000 0.450 70 D N 0.271 120.697 120.400 0.042 0.000 2.117 70 D HA -0.098 4.552 4.640 0.016 0.000 0.198 70 D C 2.265 178.582 176.300 0.028 0.000 0.982 70 D CA 1.639 55.662 54.000 0.038 0.000 0.828 70 D CB -0.276 40.551 40.800 0.045 0.000 0.967 70 D HN 0.451 nan 8.370 nan 0.000 0.464 71 A N 1.246 124.079 122.820 0.022 0.000 1.902 71 A HA -0.061 4.269 4.320 0.016 0.000 0.217 71 A C 2.304 179.896 177.584 0.013 0.000 1.181 71 A CA 2.240 54.284 52.037 0.012 0.000 0.623 71 A CB -0.644 18.359 19.000 0.006 0.000 0.818 71 A HN 0.243 nan 8.150 nan 0.000 0.443 72 A N 0.263 123.093 122.820 0.017 0.000 1.835 72 A HA -0.217 4.113 4.320 0.016 0.000 0.215 72 A C 2.004 179.599 177.584 0.018 0.000 1.199 72 A CA 1.999 54.046 52.037 0.016 0.000 0.615 72 A CB -0.855 18.155 19.000 0.017 0.000 0.838 72 A HN 0.524 nan 8.150 nan 0.000 0.444 73 N N -0.030 118.682 118.700 0.019 0.000 2.132 73 N HA -0.160 4.589 4.740 0.016 0.000 0.191 73 N C 1.515 177.035 175.510 0.017 0.000 1.015 73 N CA 1.732 54.790 53.050 0.013 0.000 0.864 73 N CB -0.498 37.998 38.487 0.015 0.000 1.006 73 N HN 0.502 nan 8.380 nan 0.000 0.430 74 L N 0.020 121.267 121.223 0.039 0.000 2.044 74 L HA -0.053 4.297 4.340 0.016 0.000 0.205 74 L C 2.648 179.598 176.870 0.132 0.000 1.075 74 L CA 0.965 55.863 54.840 0.097 0.000 0.747 74 L CB -0.385 41.724 42.059 0.083 0.000 0.903 74 L HN 0.181 nan 8.230 nan 0.000 0.435 75 R N 0.638 121.177 120.500 0.064 0.000 2.094 75 R HA -0.290 4.060 4.340 0.016 0.000 0.239 75 R C 2.222 178.555 176.300 0.055 0.000 1.137 75 R CA 2.261 58.393 56.100 0.053 0.000 0.943 75 R CB -0.286 30.027 30.300 0.022 0.000 0.850 75 R HN 0.422 nan 8.270 nan 0.000 0.433 76 E N -0.126 120.090 120.200 0.027 0.000 2.097 76 E HA -0.180 4.180 4.350 0.016 0.000 0.196 76 E C 1.634 178.224 176.600 -0.016 0.000 1.000 76 E CA 2.521 58.925 56.400 0.006 0.000 0.804 76 E CB -0.461 29.237 29.700 -0.005 0.000 0.740 76 E HN 0.371 nan 8.360 nan 0.000 0.454 77 T N -0.378 114.152 114.554 -0.041 0.000 2.674 77 T HA -0.097 4.263 4.350 0.016 0.000 0.265 77 T C 1.423 175.986 174.700 -0.228 0.000 1.039 77 T CA 1.580 63.584 62.100 -0.160 0.000 1.150 77 T CB -0.516 68.211 68.868 -0.235 0.000 0.864 77 T HN 0.176 nan 8.240 nan 0.000 0.427 78 F N 1.085 120.943 119.950 -0.154 0.000 2.325 78 F HA 0.135 4.672 4.527 0.015 0.000 0.299 78 F C 2.602 178.391 175.800 -0.018 0.000 1.090 78 F CA 0.494 58.387 58.000 -0.178 0.000 1.392 78 F CB -0.239 38.583 39.000 -0.297 0.000 1.053 78 F HN -0.052 nan 8.300 nan 0.000 0.521 79 R N 0.671 121.254 120.500 0.137 0.000 2.094 79 R HA -0.204 4.146 4.340 0.016 0.000 0.239 79 R C 1.867 178.192 176.300 0.041 0.000 1.137 79 R CA 1.847 58.000 56.100 0.087 0.000 0.943 79 R CB -0.449 29.882 30.300 0.050 0.000 0.850 79 R HN 0.227 nan 8.270 nan 0.000 0.433 80 N N 0.733 119.426 118.700 -0.011 0.000 2.348 80 N HA -0.148 4.601 4.740 0.016 0.000 0.185 80 N C 1.444 176.928 175.510 -0.043 0.000 1.019 80 N CA 0.928 53.956 53.050 -0.037 0.000 0.880 80 N CB -0.110 38.333 38.487 -0.073 0.000 0.965 80 N HN 0.315 nan 8.380 nan 0.000 0.437 81 L N 0.041 121.235 121.223 -0.048 0.000 2.612 81 L HA 0.104 4.453 4.340 0.016 0.000 0.230 81 L C 0.118 177.012 176.870 0.039 0.000 1.140 81 L CA 0.036 54.855 54.840 -0.034 0.000 0.896 81 L CB 0.000 41.952 42.059 -0.179 0.000 1.065 81 L HN -0.068 nan 8.230 nan 0.000 0.447 82 K N -1.939 118.486 120.400 0.042 0.000 3.339 82 K HA -0.210 4.120 4.320 0.016 0.000 0.299 82 K C -0.584 175.987 176.600 -0.049 0.000 1.270 82 K CA 0.703 56.988 56.287 -0.004 0.000 0.875 82 K CB -2.584 29.898 32.500 -0.030 0.000 1.298 82 K HN 0.163 nan 8.250 nan 0.000 0.485 83 Y N 1.310 121.623 120.300 0.022 0.000 2.346 83 Y HA 0.121 4.682 4.550 0.018 0.000 0.330 83 Y C 1.225 177.136 175.900 0.018 0.000 1.178 83 Y CA -0.238 57.879 58.100 0.029 0.000 1.331 83 Y CB 0.665 39.154 38.460 0.047 0.000 1.253 83 Y HN 0.011 nan 8.280 nan 0.000 0.529 84 E N 3.160 123.446 120.200 0.143 0.000 1.791 84 E HA 0.157 4.517 4.350 0.016 0.000 0.263 84 E C -1.150 175.505 176.600 0.093 0.000 1.213 84 E CA -0.277 56.179 56.400 0.094 0.000 0.991 84 E CB 0.072 29.816 29.700 0.072 0.000 1.068 84 E HN 0.371 nan 8.360 nan 0.000 0.417 85 V N 4.951 124.908 119.914 0.072 0.000 2.530 85 V HA 0.220 4.350 4.120 0.016 0.000 0.282 85 V C 0.492 176.592 176.094 0.011 0.000 1.048 85 V CA -0.121 62.194 62.300 0.026 0.000 0.997 85 V CB 1.008 32.846 31.823 0.025 0.000 0.987 85 V HN 0.500 nan 8.190 nan 0.000 0.477 86 R N 3.559 124.054 120.500 -0.009 0.000 2.371 86 R HA 0.392 4.742 4.340 0.016 0.000 0.312 86 R C -0.903 175.388 176.300 -0.015 0.000 0.980 86 R CA -0.674 55.427 56.100 0.001 0.000 0.867 86 R CB 1.062 31.375 30.300 0.021 0.000 1.163 86 R HN 0.665 nan 8.270 nan 0.000 0.492 87 N N 2.347 121.041 118.700 -0.011 0.000 2.520 87 N HA 0.171 4.920 4.740 0.016 0.000 0.273 87 N C -0.736 174.769 175.510 -0.009 0.000 1.155 87 N CA 0.108 53.149 53.050 -0.014 0.000 0.967 87 N CB 0.835 39.316 38.487 -0.010 0.000 1.092 87 N HN 0.172 nan 8.380 nan 0.000 0.457 88 K N 1.924 122.317 120.400 -0.012 0.000 2.482 88 K HA 0.392 4.722 4.320 0.016 0.000 0.251 88 K C -1.182 175.408 176.600 -0.018 0.000 0.936 88 K CA -0.747 55.535 56.287 -0.010 0.000 0.791 88 K CB 1.877 34.376 32.500 -0.002 0.000 1.213 88 K HN 0.563 nan 8.250 nan 0.000 0.428 89 N N 1.422 120.108 118.700 -0.023 0.000 2.370 89 N HA 0.174 4.923 4.740 0.016 0.000 0.303 89 N C -0.927 174.549 175.510 -0.057 0.000 1.103 89 N CA -0.492 52.535 53.050 -0.038 0.000 0.848 89 N CB 1.222 39.691 38.487 -0.031 0.000 1.235 89 N HN 0.506 nan 8.380 nan 0.000 0.496 90 D N 0.277 120.616 120.400 -0.101 0.000 2.697 90 D HA -0.163 4.486 4.640 0.016 0.000 0.235 90 D C -0.460 175.774 176.300 -0.111 0.000 1.167 90 D CA 0.597 54.505 54.000 -0.154 0.000 0.656 90 D CB -0.962 39.763 40.800 -0.125 0.000 1.025 90 D HN 0.345 nan 8.370 nan 0.000 0.419 91 L N 0.294 121.463 121.223 -0.090 0.000 2.397 91 L HA 0.321 4.671 4.340 0.016 0.000 0.271 91 L C 1.692 178.524 176.870 -0.064 0.000 1.148 91 L CA -0.454 54.357 54.840 -0.049 0.000 0.825 91 L CB 0.629 42.678 42.059 -0.017 0.000 1.117 91 L HN 0.199 nan 8.230 nan 0.000 0.456 92 T N -0.780 113.754 114.554 -0.034 0.000 2.754 92 T HA 0.159 4.518 4.350 0.016 0.000 0.286 92 T C 1.190 175.892 174.700 0.002 0.000 0.997 92 T CA -0.544 61.534 62.100 -0.036 0.000 0.982 92 T CB 0.741 69.613 68.868 0.006 0.000 1.027 92 T HN 0.747 nan 8.240 nan 0.000 0.529 93 R N 0.536 121.047 120.500 0.018 0.000 2.096 93 R HA -0.076 4.273 4.340 0.016 0.000 0.235 93 R C 1.802 178.126 176.300 0.041 0.000 1.127 93 R CA 1.558 57.680 56.100 0.036 0.000 0.968 93 R CB -0.630 29.692 30.300 0.037 0.000 0.861 93 R HN 0.672 nan 8.270 nan 0.000 0.440 94 E N 1.268 121.491 120.200 0.038 0.000 2.046 94 E HA -0.125 4.235 4.350 0.016 0.000 0.190 94 E C 1.883 178.502 176.600 0.031 0.000 0.982 94 E CA 1.608 58.032 56.400 0.039 0.000 0.800 94 E CB -0.077 29.647 29.700 0.039 0.000 0.756 94 E HN 0.516 nan 8.360 nan 0.000 0.449 95 E N 0.410 120.624 120.200 0.024 0.000 2.097 95 E HA -0.208 4.152 4.350 0.016 0.000 0.196 95 E C 2.108 178.717 176.600 0.014 0.000 1.000 95 E CA 1.068 57.476 56.400 0.014 0.000 0.804 95 E CB -0.230 29.477 29.700 0.011 0.000 0.740 95 E HN 0.271 nan 8.360 nan 0.000 0.454 96 I N 0.569 121.156 120.570 0.028 0.000 2.113 96 I HA -0.266 3.913 4.170 0.016 0.000 0.238 96 I C 2.429 178.574 176.117 0.048 0.000 1.070 96 I CA 0.834 62.162 61.300 0.047 0.000 1.332 96 I CB -0.287 37.752 38.000 0.065 0.000 1.044 96 I HN -0.012 nan 8.210 nan 0.000 0.402 97 V N 0.596 120.551 119.914 0.068 0.000 2.282 97 V HA -0.331 3.799 4.120 0.016 0.000 0.249 97 V C 2.542 178.598 176.094 -0.063 0.000 1.057 97 V CA 2.057 64.417 62.300 0.099 0.000 1.032 97 V CB -0.634 31.280 31.823 0.151 0.000 0.645 97 V HN 0.469 nan 8.190 nan 0.000 0.447 98 E N -0.420 119.754 120.200 -0.043 0.000 2.152 98 E HA -0.185 4.175 4.350 0.016 0.000 0.192 98 E C 2.120 178.644 176.600 -0.127 0.000 0.983 98 E CA 1.155 57.504 56.400 -0.084 0.000 0.818 98 E CB -0.021 29.661 29.700 -0.029 0.000 0.758 98 E HN 0.511 nan 8.360 nan 0.000 0.467 99 L N 0.480 121.654 121.223 -0.081 0.000 2.072 99 L HA -0.127 4.222 4.340 0.016 0.000 0.205 99 L C 2.171 178.982 176.870 -0.099 0.000 1.079 99 L CA 1.412 56.217 54.840 -0.058 0.000 0.752 99 L CB -0.361 41.699 42.059 0.001 0.000 0.906 99 L HN 0.045 nan 8.230 nan 0.000 0.436 100 M N -0.639 118.871 119.600 -0.151 0.000 2.132 100 M HA -0.165 4.324 4.480 0.016 0.000 0.263 100 M C 2.482 178.375 176.300 -0.678 0.000 1.065 100 M CA 1.487 56.672 55.300 -0.193 0.000 1.122 100 M CB -1.228 31.354 32.600 -0.031 0.000 1.365 100 M HN 0.326 nan 8.290 nan 0.000 0.411 101 R N 0.551 120.397 120.500 -1.090 0.000 2.091 101 R HA -0.188 4.162 4.340 0.016 0.000 0.238 101 R C 1.659 177.705 176.300 -0.425 0.000 1.136 101 R CA 1.851 57.327 56.100 -1.041 0.000 0.959 101 R CB -0.063 29.845 30.300 -0.654 0.000 0.856 101 R HN 0.341 nan 8.270 nan 0.000 0.437 102 D N -0.277 119.960 120.400 -0.271 0.000 2.078 102 D HA -0.143 4.507 4.640 0.016 0.000 0.193 102 D C 1.996 178.230 176.300 -0.110 0.000 0.990 102 D CA 1.380 55.293 54.000 -0.145 0.000 0.827 102 D CB -0.536 40.206 40.800 -0.096 0.000 0.975 102 D HN 0.058 nan 8.370 nan 0.000 0.451 103 V N 1.671 121.543 119.914 -0.070 0.000 2.380 103 V HA -0.271 3.858 4.120 0.016 0.000 0.251 103 V C 2.595 178.738 176.094 0.081 0.000 1.063 103 V CA 2.194 64.512 62.300 0.031 0.000 1.055 103 V CB -0.882 31.015 31.823 0.125 0.000 0.657 103 V HN 0.285 nan 8.190 nan 0.000 0.455 104 S N -0.836 114.801 115.700 -0.105 0.000 2.481 104 S HA -0.114 4.366 4.470 0.016 0.000 0.231 104 S C 1.767 176.324 174.600 -0.072 0.000 0.996 104 S CA 0.839 58.917 58.200 -0.205 0.000 0.942 104 S CB -0.259 62.538 63.200 -0.671 0.000 0.768 104 S HN 0.584 nan 8.310 nan 0.000 0.520 105 K N 1.000 121.347 120.400 -0.089 0.000 2.393 105 K HA 0.223 4.553 4.320 0.016 0.000 0.193 105 K C 0.347 176.894 176.600 -0.088 0.000 1.026 105 K CA 0.135 56.380 56.287 -0.070 0.000 1.064 105 K CB 0.190 32.646 32.500 -0.073 0.000 0.833 105 K HN 0.652 nan 8.250 nan 0.000 0.521 106 E N 1.137 121.257 120.200 -0.134 0.000 2.391 106 E HA -0.026 4.334 4.350 0.016 0.000 0.255 106 E C -0.603 175.769 176.600 -0.379 0.000 1.187 106 E CA -0.064 56.175 56.400 -0.268 0.000 0.941 106 E CB 0.435 29.915 29.700 -0.367 0.000 1.010 106 E HN -0.043 nan 8.360 nan 0.000 0.458 107 D N -0.123 120.056 120.400 -0.368 0.000 2.396 107 D HA 0.061 4.711 4.640 0.016 0.000 0.225 107 D C -0.023 176.071 176.300 -0.342 0.000 1.121 107 D CA -0.175 53.665 54.000 -0.266 0.000 0.853 107 D CB 0.400 41.117 40.800 -0.138 0.000 1.043 107 D HN 0.378 nan 8.370 nan 0.000 0.500 108 H N 2.339 121.365 119.070 -0.074 0.000 2.551 108 H HA 0.092 4.657 4.556 0.015 0.000 0.271 108 H C 1.499 176.742 175.328 -0.141 0.000 0.984 108 H CA 0.025 56.011 56.048 -0.105 0.000 1.164 108 H CB 0.543 30.232 29.762 -0.122 0.000 1.437 108 H HN 0.352 nan 8.280 nan 0.000 0.550 109 S N 1.038 116.722 115.700 -0.026 0.000 2.413 109 S HA -0.153 4.326 4.470 0.016 0.000 0.237 109 S C 1.800 176.376 174.600 -0.041 0.000 1.044 109 S CA 1.326 59.506 58.200 -0.033 0.000 1.024 109 S CB 0.036 63.245 63.200 0.014 0.000 0.829 109 S HN 0.484 nan 8.310 nan 0.000 0.475 110 K N 0.486 120.876 120.400 -0.016 0.000 2.387 110 K HA 0.208 4.538 4.320 0.016 0.000 0.198 110 K C 0.141 176.741 176.600 -0.000 0.000 1.022 110 K CA 0.061 56.397 56.287 0.081 0.000 1.128 110 K CB 0.382 32.927 32.500 0.074 0.000 0.853 110 K HN 0.243 nan 8.250 nan 0.000 0.523 111 R N 0.229 120.613 120.500 -0.193 0.000 2.460 111 R HA 0.221 4.571 4.340 0.016 0.000 0.303 111 R C 0.905 176.915 176.300 -0.483 0.000 0.968 111 R CA -0.198 55.786 56.100 -0.193 0.000 0.889 111 R CB 1.541 31.823 30.300 -0.032 0.000 1.123 111 R HN -0.133 nan 8.270 nan 0.000 0.455 112 S N 0.295 115.855 115.700 -0.234 0.000 2.362 112 S HA -0.056 4.424 4.470 0.016 0.000 0.221 112 S C 0.704 175.223 174.600 -0.135 0.000 1.032 112 S CA 1.293 59.429 58.200 -0.107 0.000 0.973 112 S CB 0.172 63.445 63.200 0.123 0.000 0.849 112 S HN 0.785 nan 8.310 nan 0.000 0.465 113 S N -0.746 114.898 115.700 -0.093 0.000 2.998 113 S HA 0.783 5.263 4.470 0.016 0.000 0.323 113 S C -1.388 173.217 174.600 0.009 0.000 1.141 113 S CA -0.786 57.367 58.200 -0.080 0.000 0.873 113 S CB 1.557 64.754 63.200 -0.005 0.000 1.315 113 S HN 0.225 nan 8.310 nan 0.000 0.637 114 F N 0.093 119.898 119.950 -0.242 0.000 2.622 114 F HA 0.694 5.232 4.527 0.018 0.000 0.318 114 F C -2.191 173.313 175.800 -0.493 0.000 1.135 114 F CA -0.753 57.039 58.000 -0.347 0.000 1.015 114 F CB 1.468 40.141 39.000 -0.545 0.000 1.275 114 F HN 0.551 nan 8.300 nan 0.000 0.457 115 V N 5.157 124.226 119.914 -1.408 0.000 2.531 115 V HA 0.523 4.653 4.120 0.016 0.000 0.301 115 V C -1.050 174.012 176.094 -1.721 0.000 1.034 115 V CA -0.825 60.591 62.300 -1.474 0.000 0.865 115 V CB 1.626 32.739 31.823 -1.185 0.000 0.995 115 V HN 1.032 nan 8.190 nan 0.000 0.424 116 C N 6.353 124.723 119.300 -1.550 0.000 2.364 116 C HA 0.815 5.285 4.460 0.016 0.000 0.324 116 C C -0.530 174.170 174.990 -0.483 0.000 1.234 116 C CA -0.234 58.249 59.018 -0.891 0.000 1.417 116 C CB 0.583 27.936 27.740 -0.643 0.000 2.101 116 C HN 0.700 nan 8.230 nan 0.000 0.466 117 V N 7.431 127.140 119.914 -0.343 0.000 2.435 117 V HA 0.496 4.625 4.120 0.016 0.000 0.290 117 V C -0.147 175.918 176.094 -0.048 0.000 1.030 117 V CA -0.291 61.901 62.300 -0.181 0.000 0.881 117 V CB 1.492 33.187 31.823 -0.214 0.000 0.983 117 V HN 0.788 nan 8.190 nan 0.000 0.445 118 L N 6.298 127.538 121.223 0.028 0.000 2.305 118 L HA 0.606 4.955 4.340 0.016 0.000 0.284 118 L C -0.745 176.169 176.870 0.073 0.000 1.013 118 L CA -0.342 54.537 54.840 0.065 0.000 0.819 118 L CB 1.485 43.606 42.059 0.104 0.000 1.227 118 L HN 0.433 nan 8.230 nan 0.000 0.417 119 L N 3.260 124.521 121.223 0.062 0.000 2.366 119 L HA 0.661 5.011 4.340 0.016 0.000 0.266 119 L C -0.176 176.737 176.870 0.070 0.000 1.010 119 L CA 0.024 54.901 54.840 0.061 0.000 0.879 119 L CB 1.435 43.518 42.059 0.041 0.000 1.228 119 L HN 0.659 nan 8.230 nan 0.000 0.439 120 S N -0.183 115.569 115.700 0.087 0.000 2.655 120 S HA 0.451 4.931 4.470 0.016 0.000 0.266 120 S C -1.016 173.645 174.600 0.103 0.000 1.149 120 S CA -0.744 57.535 58.200 0.132 0.000 0.818 120 S CB 1.061 64.404 63.200 0.237 0.000 1.130 120 S HN 0.555 nan 8.310 nan 0.000 0.476 121 H N 0.324 119.500 119.070 0.177 0.000 2.852 121 H HA 0.513 5.079 4.556 0.016 0.000 0.362 121 H C 0.716 176.236 175.328 0.321 0.000 1.122 121 H CA 1.116 57.206 56.048 0.069 0.000 1.419 121 H CB 0.462 30.063 29.762 -0.267 0.000 1.401 121 H HN 0.855 nan 8.280 nan 0.000 0.609 122 G N 0.274 109.325 108.800 0.418 0.000 2.600 122 G HA2 0.492 4.461 3.960 0.016 0.000 0.293 122 G HA3 0.492 4.461 3.960 0.016 0.000 0.293 122 G C -1.301 173.755 174.900 0.260 0.000 1.408 122 G CA -0.778 44.534 45.100 0.353 0.000 0.782 122 G HN 0.534 nan 8.290 nan 0.000 0.482 123 E N -0.671 119.608 120.200 0.131 0.000 2.446 123 E HA 0.379 4.738 4.350 0.016 0.000 0.276 123 E C -1.216 175.382 176.600 -0.004 0.000 0.969 123 E CA -1.079 55.361 56.400 0.067 0.000 0.800 123 E CB 2.204 31.951 29.700 0.078 0.000 1.341 123 E HN 0.400 nan 8.360 nan 0.000 0.460 124 E N 0.245 120.424 120.200 -0.035 0.000 2.694 124 E HA 0.051 4.411 4.350 0.016 0.000 0.250 124 E C 0.809 177.367 176.600 -0.070 0.000 0.963 124 E CA 1.962 58.318 56.400 -0.073 0.000 0.949 124 E CB -0.188 29.459 29.700 -0.087 0.000 0.911 124 E HN 0.749 nan 8.360 nan 0.000 0.500 125 G N 3.418 112.177 108.800 -0.067 0.000 2.179 125 G HA2 -0.290 3.680 3.960 0.016 0.000 0.260 125 G HA3 -0.290 3.680 3.960 0.016 0.000 0.260 125 G C 0.343 175.213 174.900 -0.050 0.000 0.977 125 G CA 0.425 45.491 45.100 -0.057 0.000 0.641 125 G HN 0.870 nan 8.290 nan 0.000 0.533 126 I N -0.710 119.824 120.570 -0.060 0.000 2.769 126 I HA 0.827 5.006 4.170 0.016 0.000 0.298 126 I C -0.398 175.664 176.117 -0.090 0.000 1.128 126 I CA -1.788 59.440 61.300 -0.119 0.000 1.031 126 I CB 2.130 39.983 38.000 -0.245 0.000 1.235 126 I HN 0.226 nan 8.210 nan 0.000 0.423 127 I N 2.273 122.789 120.570 -0.090 0.000 2.846 127 I HA 0.582 4.761 4.170 0.016 0.000 0.307 127 I C -1.791 174.274 176.117 -0.087 0.000 1.053 127 I CA -0.817 60.486 61.300 0.005 0.000 1.050 127 I CB 1.831 39.889 38.000 0.095 0.000 1.239 127 I HN 0.658 nan 8.210 nan 0.000 0.439 128 F N 2.555 122.593 119.950 0.147 0.000 2.394 128 F HA 0.670 5.207 4.527 0.017 0.000 0.340 128 F C 1.325 177.252 175.800 0.211 0.000 1.105 128 F CA 0.169 58.283 58.000 0.191 0.000 1.124 128 F CB 1.685 40.838 39.000 0.255 0.000 1.145 128 F HN 0.719 nan 8.300 nan 0.000 0.505 129 G N 0.500 109.480 108.800 0.301 0.000 2.580 129 G HA2 0.314 4.284 3.960 0.016 0.000 0.278 129 G HA3 0.314 4.284 3.960 0.016 0.000 0.278 129 G C 0.876 175.893 174.900 0.194 0.000 1.212 129 G CA -0.010 45.188 45.100 0.163 0.000 0.939 129 G HN 0.714 nan 8.290 nan 0.000 0.513 130 T N -1.353 113.135 114.554 -0.111 0.000 2.867 130 T HA -0.177 4.183 4.350 0.016 0.000 0.268 130 T C 1.708 176.219 174.700 -0.314 0.000 1.057 130 T CA 1.557 63.465 62.100 -0.319 0.000 1.136 130 T CB -0.179 68.401 68.868 -0.481 0.000 0.874 130 T HN 0.585 nan 8.240 nan 0.000 0.466 131 N N 1.965 120.442 118.700 -0.371 0.000 2.353 131 N HA 0.332 5.082 4.740 0.016 0.000 0.185 131 N C 0.886 176.432 175.510 0.059 0.000 1.098 131 N CA 0.581 53.463 53.050 -0.281 0.000 0.872 131 N CB 0.472 38.865 38.487 -0.157 0.000 0.970 131 N HN 0.696 nan 8.380 nan 0.000 0.467 132 G N 0.152 109.060 108.800 0.180 0.000 2.345 132 G HA2 0.164 4.134 3.960 0.016 0.000 0.285 132 G HA3 0.164 4.134 3.960 0.016 0.000 0.285 132 G C -3.459 171.577 174.900 0.226 0.000 1.297 132 G CA -0.830 44.450 45.100 0.300 0.000 0.875 132 G HN 0.058 nan 8.290 nan 0.000 0.506 133 P HA 0.593 nan 4.420 nan 0.000 0.279 133 P C -0.730 176.452 177.300 -0.198 0.000 1.252 133 P CA -0.416 62.447 63.100 -0.395 0.000 0.811 133 P CB 1.908 33.339 31.700 -0.449 0.000 1.035 134 V N 1.303 121.084 119.914 -0.221 0.000 2.668 134 V HA 0.184 4.314 4.120 0.016 0.000 0.304 134 V C -0.479 175.555 176.094 -0.100 0.000 1.071 134 V CA -0.760 61.482 62.300 -0.097 0.000 0.894 134 V CB 1.692 33.502 31.823 -0.021 0.000 1.008 134 V HN 0.407 nan 8.190 nan 0.000 0.425 135 D N 3.203 123.558 120.400 -0.075 0.000 2.434 135 D HA 0.138 4.788 4.640 0.016 0.000 0.252 135 D C 1.199 177.477 176.300 -0.036 0.000 1.185 135 D CA 0.221 54.181 54.000 -0.066 0.000 0.886 135 D CB 1.424 42.185 40.800 -0.065 0.000 1.148 135 D HN 0.444 nan 8.370 nan 0.000 0.483 136 L N 2.560 123.763 121.223 -0.033 0.000 2.081 136 L HA -0.268 4.081 4.340 0.016 0.000 0.212 136 L C 2.173 179.023 176.870 -0.033 0.000 1.080 136 L CA 1.342 56.176 54.840 -0.010 0.000 0.754 136 L CB -0.050 42.012 42.059 0.006 0.000 0.893 136 L HN 0.300 nan 8.230 nan 0.000 0.433 137 K N 0.386 120.749 120.400 -0.061 0.000 2.103 137 K HA -0.251 4.079 4.320 0.016 0.000 0.207 137 K C 2.007 178.559 176.600 -0.081 0.000 1.048 137 K CA 1.370 57.604 56.287 -0.088 0.000 0.930 137 K CB -0.071 32.369 32.500 -0.100 0.000 0.716 137 K HN -0.040 nan 8.250 nan 0.000 0.444 138 K N 1.150 121.514 120.400 -0.060 0.000 2.097 138 K HA -0.099 4.231 4.320 0.016 0.000 0.206 138 K C 1.865 178.469 176.600 0.006 0.000 1.049 138 K CA 1.746 57.989 56.287 -0.073 0.000 0.933 138 K CB -0.413 32.068 32.500 -0.032 0.000 0.717 138 K HN 0.425 nan 8.250 nan 0.000 0.442 139 I N -0.528 120.131 120.570 0.149 0.000 2.500 139 I HA -0.107 4.073 4.170 0.016 0.000 0.252 139 I C 1.660 178.059 176.117 0.470 0.000 1.142 139 I CA 1.697 63.232 61.300 0.392 0.000 1.451 139 I CB -0.451 37.734 38.000 0.309 0.000 1.093 139 I HN 0.288 nan 8.210 nan 0.000 0.430 140 T N -1.633 113.027 114.554 0.177 0.000 2.978 140 T HA 0.004 4.363 4.350 0.016 0.000 0.262 140 T C 1.754 176.642 174.700 0.312 0.000 1.063 140 T CA 0.823 63.035 62.100 0.186 0.000 1.140 140 T CB -0.634 68.087 68.868 -0.244 0.000 0.886 140 T HN 0.297 nan 8.240 nan 0.000 0.470 141 N N 1.324 120.049 118.700 0.041 0.000 2.184 141 N HA -0.080 4.670 4.740 0.016 0.000 0.190 141 N C 1.309 176.793 175.510 -0.044 0.000 1.011 141 N CA 1.044 54.063 53.050 -0.053 0.000 0.867 141 N CB -0.743 37.612 38.487 -0.219 0.000 0.993 141 N HN 0.422 nan 8.380 nan 0.000 0.433 142 F N -0.252 119.671 119.950 -0.046 0.000 2.225 142 F HA -0.170 4.366 4.527 0.014 0.000 0.302 142 F C 1.459 176.990 175.800 -0.449 0.000 1.068 142 F CA 1.041 58.833 58.000 -0.347 0.000 1.327 142 F CB -0.500 38.113 39.000 -0.646 0.000 1.043 142 F HN 0.033 nan 8.300 nan 0.000 0.506 143 F N -1.210 118.957 119.950 0.362 0.000 2.678 143 F HA 0.234 4.770 4.527 0.013 0.000 0.305 143 F C 1.011 176.982 175.800 0.286 0.000 1.090 143 F CA -0.616 57.547 58.000 0.272 0.000 1.272 143 F CB -0.382 38.800 39.000 0.303 0.000 1.060 143 F HN -0.425 nan 8.300 nan 0.000 0.576 144 R N 0.782 121.567 120.500 0.476 0.000 2.583 144 R HA -0.004 4.346 4.340 0.016 0.000 0.274 144 R C 1.764 178.217 176.300 0.254 0.000 0.998 144 R CA 0.550 56.908 56.100 0.429 0.000 1.081 144 R CB 0.172 30.613 30.300 0.236 0.000 0.940 144 R HN 0.408 nan 8.270 nan 0.000 0.413 145 G N 2.865 111.805 108.800 0.234 0.000 2.661 145 G HA2 -0.370 3.600 3.960 0.016 0.000 0.224 145 G HA3 -0.370 3.600 3.960 0.016 0.000 0.224 145 G C 0.889 175.848 174.900 0.099 0.000 1.114 145 G CA 1.486 46.667 45.100 0.134 0.000 0.751 145 G HN 0.847 nan 8.290 nan 0.000 0.609 146 D N -0.617 119.841 120.400 0.097 0.000 2.349 146 D HA 0.030 4.680 4.640 0.016 0.000 0.224 146 D C 2.124 178.453 176.300 0.050 0.000 1.029 146 D CA 0.224 54.262 54.000 0.063 0.000 0.879 146 D CB -0.154 40.677 40.800 0.052 0.000 0.906 146 D HN 0.406 nan 8.370 nan 0.000 0.528 147 R N -0.831 119.704 120.500 0.059 0.000 2.310 147 R HA 0.195 4.545 4.340 0.016 0.000 0.199 147 R C 0.360 176.681 176.300 0.035 0.000 0.891 147 R CA 0.078 56.200 56.100 0.038 0.000 1.060 147 R CB 0.519 30.834 30.300 0.026 0.000 1.188 147 R HN 0.087 nan 8.270 nan 0.000 0.607 148 C N 2.538 121.870 119.300 0.054 0.000 2.842 148 C HA 0.352 4.822 4.460 0.016 0.000 0.311 148 C C 1.684 176.709 174.990 0.058 0.000 1.312 148 C CA -0.854 58.197 59.018 0.054 0.000 1.651 148 C CB -0.585 27.197 27.740 0.069 0.000 1.826 148 C HN 0.378 nan 8.230 nan 0.000 0.491 149 R N 1.851 122.379 120.500 0.047 0.000 2.154 149 R HA -0.131 4.218 4.340 0.016 0.000 0.248 149 R C 2.182 178.504 176.300 0.038 0.000 1.155 149 R CA 2.565 58.690 56.100 0.042 0.000 0.979 149 R CB -0.036 30.284 30.300 0.034 0.000 0.869 149 R HN 0.749 nan 8.270 nan 0.000 0.452 150 S N -1.005 114.721 115.700 0.044 0.000 2.603 150 S HA 0.001 4.481 4.470 0.016 0.000 0.229 150 S C 1.401 176.009 174.600 0.012 0.000 0.972 150 S CA 0.487 58.709 58.200 0.037 0.000 0.935 150 S CB 0.050 63.279 63.200 0.049 0.000 0.769 150 S HN 0.375 nan 8.310 nan 0.000 0.536 151 L N 1.370 122.591 121.223 -0.002 0.000 2.808 151 L HA 0.220 4.570 4.340 0.016 0.000 0.246 151 L C -0.105 176.733 176.870 -0.053 0.000 1.153 151 L CA -0.183 54.615 54.840 -0.071 0.000 0.956 151 L CB 0.233 42.215 42.059 -0.128 0.000 1.270 151 L HN 0.207 nan 8.230 nan 0.000 0.528 152 T N 0.063 114.616 114.554 -0.002 0.000 2.888 152 T HA 0.308 4.668 4.350 0.016 0.000 0.301 152 T C 1.268 175.991 174.700 0.037 0.000 1.001 152 T CA 0.728 62.843 62.100 0.025 0.000 1.147 152 T CB 1.126 70.022 68.868 0.047 0.000 0.931 152 T HN 0.506 nan 8.240 nan 0.000 0.541 153 G N 2.774 111.611 108.800 0.061 0.000 2.199 153 G HA2 -0.249 3.720 3.960 0.016 0.000 0.254 153 G HA3 -0.249 3.720 3.960 0.016 0.000 0.254 153 G C 0.002 174.976 174.900 0.124 0.000 0.982 153 G CA 0.039 45.214 45.100 0.125 0.000 0.632 153 G HN 0.681 nan 8.290 nan 0.000 0.529 154 K N 1.241 121.620 120.400 -0.034 0.000 2.164 154 K HA 0.556 4.885 4.320 0.016 0.000 0.258 154 K C -2.677 173.701 176.600 -0.370 0.000 0.951 154 K CA -2.246 53.928 56.287 -0.189 0.000 0.844 154 K CB 1.857 34.246 32.500 -0.186 0.000 1.099 154 K HN -0.042 nan 8.250 nan 0.000 0.435 155 P HA 0.017 nan 4.420 nan 0.000 0.264 155 P C -1.193 175.862 177.300 -0.408 0.000 1.193 155 P CA -0.120 62.602 63.100 -0.629 0.000 0.763 155 P CB 0.453 31.713 31.700 -0.732 0.000 0.810 156 K N 3.224 123.377 120.400 -0.412 0.000 2.425 156 K HA 0.419 4.749 4.320 0.016 0.000 0.259 156 K C -0.590 175.750 176.600 -0.433 0.000 0.978 156 K CA -0.167 55.849 56.287 -0.453 0.000 0.883 156 K CB 0.571 32.703 32.500 -0.612 0.000 1.110 156 K HN 0.362 nan 8.250 nan 0.000 0.436 157 L N 3.225 124.071 121.223 -0.629 0.000 2.322 157 L HA 0.606 4.956 4.340 0.016 0.000 0.279 157 L C -0.658 175.701 176.870 -0.852 0.000 1.036 157 L CA -0.834 53.716 54.840 -0.484 0.000 0.807 157 L CB 0.661 42.575 42.059 -0.242 0.000 1.226 157 L HN 0.399 nan 8.230 nan 0.000 0.433 158 F N 2.952 122.727 119.950 -0.293 0.000 2.553 158 F HA 0.505 5.041 4.527 0.016 0.000 0.335 158 F C -0.170 175.537 175.800 -0.155 0.000 1.148 158 F CA -0.304 57.539 58.000 -0.261 0.000 0.963 158 F CB 1.702 40.563 39.000 -0.231 0.000 1.217 158 F HN 0.247 nan 8.300 nan 0.000 0.441 159 I N 4.981 125.561 120.570 0.017 0.000 2.336 159 I HA 0.405 4.584 4.170 0.016 0.000 0.292 159 I C -0.572 175.616 176.117 0.117 0.000 0.991 159 I CA -0.328 61.040 61.300 0.113 0.000 1.227 159 I CB 1.221 39.296 38.000 0.124 0.000 1.366 159 I HN 0.430 nan 8.210 nan 0.000 0.466 160 I N 6.334 126.964 120.570 0.099 0.000 2.464 160 I HA 0.198 4.377 4.170 0.016 0.000 0.277 160 I C -0.447 175.740 176.117 0.116 0.000 1.040 160 I CA -0.644 60.706 61.300 0.084 0.000 1.153 160 I CB 1.275 39.284 38.000 0.014 0.000 1.274 160 I HN 0.451 nan 8.210 nan 0.000 0.469 161 Q N 6.307 126.203 119.800 0.159 0.000 2.406 161 Q HA 0.777 5.127 4.340 0.016 0.000 0.242 161 Q C -0.854 175.185 176.000 0.066 0.000 1.036 161 Q CA -0.138 55.747 55.803 0.137 0.000 0.904 161 Q CB 0.922 29.776 28.738 0.194 0.000 1.244 161 Q HN 0.780 nan 8.270 nan 0.000 0.478 165 G N -0.305 108.487 108.800 -0.014 0.000 2.320 165 G HA2 -0.091 3.879 3.960 0.016 0.000 0.274 165 G HA3 -0.091 3.879 3.960 0.016 0.000 0.274 165 G C 0.028 174.925 174.900 -0.006 0.000 1.324 165 G CA -0.047 45.033 45.100 -0.033 0.000 0.957 165 G HN -0.029 nan 8.290 nan 0.000 0.481 166 T N -1.605 112.921 114.554 -0.047 0.000 3.058 166 T HA 0.418 4.777 4.350 0.016 0.000 0.278 166 T C 0.438 175.107 174.700 -0.052 0.000 0.974 166 T CA 0.307 62.393 62.100 -0.024 0.000 0.893 166 T CB 0.693 69.531 68.868 -0.049 0.000 1.138 166 T HN 0.534 nan 8.240 nan 0.000 0.529 167 E N 1.468 121.572 120.200 -0.160 0.000 2.413 167 E HA 0.328 4.688 4.350 0.016 0.000 0.263 167 E C -0.615 176.018 176.600 0.055 0.000 1.015 167 E CA -0.005 56.263 56.400 -0.221 0.000 0.916 167 E CB 0.545 29.828 29.700 -0.694 0.000 0.947 167 E HN 0.402 nan 8.360 nan 0.000 0.440 168 L N 2.562 123.891 121.223 0.177 0.000 2.325 168 L HA 0.305 4.654 4.340 0.016 0.000 0.278 168 L C 0.024 177.163 176.870 0.449 0.000 1.023 168 L CA -0.750 54.320 54.840 0.384 0.000 0.811 168 L CB 1.318 43.564 42.059 0.312 0.000 1.249 168 L HN 0.475 nan 8.230 nan 0.000 0.431 169 D N 1.171 121.852 120.400 0.470 0.000 2.359 169 D HA 0.133 4.783 4.640 0.016 0.000 0.230 169 D C 0.487 176.909 176.300 0.202 0.000 1.118 169 D CA -0.370 53.817 54.000 0.311 0.000 0.844 169 D CB 1.666 42.531 40.800 0.109 0.000 1.059 169 D HN 0.567 nan 8.370 nan 0.000 0.493 170 C N 3.208 122.601 119.300 0.154 0.000 2.448 170 C HA 0.222 4.692 4.460 0.016 0.000 0.280 170 C C 1.480 176.504 174.990 0.058 0.000 1.398 170 C CA 0.711 59.785 59.018 0.093 0.000 1.774 170 C CB -1.411 26.372 27.740 0.072 0.000 1.888 170 C HN 0.894 nan 8.230 nan 0.000 0.519 171 G N 0.218 109.052 108.800 0.057 0.000 2.877 171 G HA2 -0.125 3.845 3.960 0.016 0.000 0.279 171 G HA3 -0.125 3.845 3.960 0.016 0.000 0.279 171 G C -0.803 174.110 174.900 0.021 0.000 1.431 171 G CA -0.094 45.025 45.100 0.031 0.000 0.883 171 G HN 0.354 nan 8.290 nan 0.000 0.547 172 I N -0.359 120.218 120.570 0.011 0.000 3.004 172 I HA 0.549 4.729 4.170 0.016 0.000 0.305 172 I C 0.008 176.126 176.117 0.002 0.000 1.312 172 I CA -0.632 60.673 61.300 0.008 0.000 0.992 172 I CB 2.061 40.068 38.000 0.011 0.000 1.282 172 I HN 1.054 nan 8.210 nan 0.000 0.449 187 I N 0.462 121.066 120.570 0.056 0.000 3.067 187 I HA 0.719 4.899 4.170 0.016 0.000 0.312 187 I C -2.531 173.632 176.117 0.076 0.000 1.073 187 I CA -2.557 58.783 61.300 0.067 0.000 1.016 187 I CB 0.225 38.272 38.000 0.077 0.000 1.227 187 I HN 0.409 nan 8.210 nan 0.000 0.456 188 P HA 0.244 nan 4.420 nan 0.000 0.271 188 P C 1.159 178.535 177.300 0.127 0.000 1.216 188 P CA -0.386 62.772 63.100 0.096 0.000 0.776 188 P CB 0.655 32.415 31.700 0.099 0.000 0.881 189 V N -1.206 118.780 119.914 0.121 0.000 2.667 189 V HA -0.115 4.014 4.120 0.016 0.000 0.252 189 V C 1.104 177.348 176.094 0.249 0.000 1.065 189 V CA 1.624 64.018 62.300 0.157 0.000 1.083 189 V CB -0.781 31.112 31.823 0.117 0.000 0.692 189 V HN 0.378 nan 8.190 nan 0.000 0.468 190 D N 1.083 121.606 120.400 0.206 0.000 2.340 190 D HA 0.323 4.972 4.640 0.016 0.000 0.220 190 D C 1.124 177.653 176.300 0.382 0.000 1.039 190 D CA 0.837 54.981 54.000 0.240 0.000 0.866 190 D CB 0.531 41.377 40.800 0.077 0.000 0.913 190 D HN 0.668 nan 8.370 nan 0.000 0.523 191 A N 0.647 123.657 122.820 0.317 0.000 2.327 191 A HA 0.101 4.431 4.320 0.016 0.000 0.255 191 A C 0.639 178.410 177.584 0.312 0.000 1.099 191 A CA -0.114 52.092 52.037 0.283 0.000 0.801 191 A CB 0.302 19.415 19.000 0.188 0.000 1.062 191 A HN 0.264 nan 8.150 nan 0.000 0.496 192 D N -1.719 118.828 120.400 0.245 0.000 2.751 192 D HA -0.167 4.483 4.640 0.016 0.000 0.233 192 D C -0.903 175.398 176.300 0.002 0.000 1.149 192 D CA 1.347 55.438 54.000 0.152 0.000 0.682 192 D CB -1.337 39.517 40.800 0.090 0.000 1.068 192 D HN 0.351 nan 8.370 nan 0.000 0.429 193 F N 0.002 120.014 119.950 0.103 0.000 2.522 193 F HA 0.655 5.194 4.527 0.019 0.000 0.324 193 F C 0.345 176.156 175.800 0.019 0.000 1.077 193 F CA -0.871 57.151 58.000 0.037 0.000 0.944 193 F CB 1.917 40.970 39.000 0.088 0.000 1.175 193 F HN -0.079 nan 8.300 nan 0.000 0.468 194 L N 3.427 124.708 121.223 0.097 0.000 2.464 194 L HA 0.569 4.919 4.340 0.016 0.000 0.266 194 L C -2.001 174.823 176.870 -0.077 0.000 0.965 194 L CA -0.550 54.351 54.840 0.102 0.000 0.833 194 L CB 1.578 43.721 42.059 0.140 0.000 1.296 194 L HN 0.504 nan 8.230 nan 0.000 0.405 195 Y N 3.652 124.031 120.300 0.131 0.000 2.328 195 Y HA 0.663 5.224 4.550 0.017 0.000 0.336 195 Y C 0.300 176.149 175.900 -0.084 0.000 0.960 195 Y CA -0.909 57.168 58.100 -0.038 0.000 1.134 195 Y CB 1.974 40.288 38.460 -0.243 0.000 1.166 195 Y HN 0.596 nan 8.280 nan 0.000 0.464 196 A N 4.231 127.085 122.820 0.058 0.000 2.736 196 A HA 0.487 4.817 4.320 0.016 0.000 0.335 196 A C -1.229 176.369 177.584 0.024 0.000 1.446 196 A CA -0.529 51.583 52.037 0.125 0.000 1.028 196 A CB -0.835 18.327 19.000 0.271 0.000 1.154 196 A HN 0.685 nan 8.150 nan 0.000 0.507 197 Y N 1.058 121.346 120.300 -0.020 0.000 2.411 197 Y HA 0.125 4.685 4.550 0.017 0.000 0.333 197 Y C 1.978 177.440 175.900 -0.729 0.000 1.186 197 Y CA 0.801 58.771 58.100 -0.216 0.000 1.381 197 Y CB 1.044 39.428 38.460 -0.127 0.000 1.273 197 Y HN 0.759 nan 8.280 nan 0.000 0.546 198 S N -0.142 115.107 115.700 -0.751 0.000 2.447 198 S HA -0.010 4.470 4.470 0.016 0.000 0.233 198 S C 0.380 174.724 174.600 -0.428 0.000 1.006 198 S CA 0.997 58.554 58.200 -1.071 0.000 0.957 198 S CB -0.448 62.487 63.200 -0.440 0.000 0.773 198 S HN 0.703 nan 8.310 nan 0.000 0.507 199 T N 0.232 114.660 114.554 -0.210 0.000 2.843 199 T HA 0.759 5.119 4.350 0.016 0.000 0.302 199 T C -0.492 174.156 174.700 -0.086 0.000 1.232 199 T CA -0.525 61.513 62.100 -0.103 0.000 1.009 199 T CB 1.399 70.244 68.868 -0.037 0.000 1.254 199 T HN 0.373 nan 8.240 nan 0.000 0.504 200 A N 2.137 124.916 122.820 -0.069 0.000 2.425 200 A HA 0.599 4.929 4.320 0.016 0.000 0.242 200 A C -2.356 175.272 177.584 0.074 0.000 1.077 200 A CA -1.220 50.795 52.037 -0.036 0.000 0.781 200 A CB -0.815 18.116 19.000 -0.116 0.000 1.020 200 A HN 0.600 nan 8.150 nan 0.000 0.494 201 P HA 0.190 nan 4.420 nan 0.000 0.264 201 P C 0.983 178.323 177.300 0.067 0.000 1.183 201 P CA 1.697 64.772 63.100 -0.043 0.000 0.763 201 P CB 0.602 32.242 31.700 -0.100 0.000 0.807 202 G N 1.433 110.211 108.800 -0.036 0.000 2.258 202 G HA2 -0.235 3.734 3.960 0.016 0.000 0.233 202 G HA3 -0.235 3.734 3.960 0.016 0.000 0.233 202 G C -0.300 174.469 174.900 -0.219 0.000 1.006 202 G CA -0.327 44.678 45.100 -0.158 0.000 0.620 202 G HN 0.462 nan 8.290 nan 0.000 0.511 203 Y N -0.328 119.955 120.300 -0.027 0.000 2.403 203 Y HA 0.669 5.228 4.550 0.016 0.000 0.323 203 Y C 0.809 176.715 175.900 0.011 0.000 1.226 203 Y CA -1.041 57.070 58.100 0.019 0.000 1.235 203 Y CB 0.586 39.069 38.460 0.039 0.000 1.248 203 Y HN 0.246 nan 8.280 nan 0.000 0.489 204 Y N 0.651 120.989 120.300 0.063 0.000 2.223 204 Y HA 0.294 4.854 4.550 0.017 0.000 0.352 204 Y C 0.117 175.947 175.900 -0.117 0.000 1.293 204 Y CA 0.007 58.039 58.100 -0.112 0.000 1.601 204 Y CB 0.527 38.824 38.460 -0.272 0.000 1.407 204 Y HN 0.455 nan 8.280 nan 0.000 0.639 205 S N 1.751 116.570 115.700 -1.469 0.000 2.668 205 S HA 0.359 4.838 4.470 0.016 0.000 0.277 205 S C -1.974 171.929 174.600 -1.161 0.000 1.170 205 S CA -0.609 57.069 58.200 -0.869 0.000 0.994 205 S CB -0.030 62.848 63.200 -0.536 0.000 1.051 205 S HN 0.570 nan 8.310 nan 0.000 0.484 206 W N 3.621 124.458 121.300 -0.770 0.000 2.376 206 W HA 0.681 5.351 4.660 0.016 0.000 0.322 206 W C 0.791 176.819 176.519 -0.819 0.000 1.160 206 W CA -0.616 56.210 57.345 -0.865 0.000 1.218 206 W CB 0.886 29.345 29.460 -1.668 0.000 1.205 206 W HN 0.458 nan 8.180 nan 0.000 0.559 207 R N 1.759 122.117 120.500 -0.237 0.000 2.854 207 R HA 0.348 4.698 4.340 0.016 0.000 0.271 207 R C -0.835 175.526 176.300 0.101 0.000 0.994 207 R CA -1.135 54.917 56.100 -0.081 0.000 0.945 207 R CB 1.808 32.092 30.300 -0.026 0.000 1.194 207 R HN 0.333 nan 8.270 nan 0.000 0.476 208 N N 0.066 118.893 118.700 0.212 0.000 2.524 208 N HA 0.092 4.842 4.740 0.016 0.000 0.261 208 N C -0.266 175.357 175.510 0.188 0.000 0.998 208 N CA -0.101 53.114 53.050 0.275 0.000 0.915 208 N CB 1.660 40.384 38.487 0.396 0.000 1.187 208 N HN 0.488 nan 8.380 nan 0.000 0.507 209 S N 2.876 118.669 115.700 0.155 0.000 2.402 209 S HA -0.129 4.351 4.470 0.016 0.000 0.233 209 S C 1.560 176.224 174.600 0.106 0.000 1.030 209 S CA 1.107 59.377 58.200 0.115 0.000 1.003 209 S CB 0.206 63.468 63.200 0.103 0.000 0.813 209 S HN 0.607 nan 8.310 nan 0.000 0.477 210 K N 0.935 121.406 120.400 0.117 0.000 2.099 210 K HA 0.103 4.432 4.320 0.016 0.000 0.203 210 K C 1.167 177.831 176.600 0.105 0.000 1.047 210 K CA 0.837 57.184 56.287 0.099 0.000 0.963 210 K CB -0.296 32.259 32.500 0.091 0.000 0.759 210 K HN 0.327 nan 8.250 nan 0.000 0.451 211 D N 0.268 120.752 120.400 0.139 0.000 2.348 211 D HA 0.073 4.723 4.640 0.016 0.000 0.211 211 D C 0.790 177.183 176.300 0.155 0.000 0.998 211 D CA 0.588 54.677 54.000 0.148 0.000 0.873 211 D CB 0.631 41.543 40.800 0.188 0.000 0.925 211 D HN 0.293 nan 8.370 nan 0.000 0.524 212 G N 1.145 110.038 108.800 0.155 0.000 2.663 212 G HA2 -0.177 3.793 3.960 0.016 0.000 0.686 212 G HA3 -0.177 3.793 3.960 0.016 0.000 0.686 212 G C -0.038 174.969 174.900 0.178 0.000 1.288 212 G CA -0.325 44.857 45.100 0.137 0.000 0.836 212 G HN 0.240 nan 8.290 nan 0.000 0.584 213 S N 0.067 115.844 115.700 0.129 0.000 2.558 213 S HA 0.161 4.640 4.470 0.016 0.000 0.288 213 S C 1.361 176.067 174.600 0.177 0.000 1.318 213 S CA 0.882 59.156 58.200 0.124 0.000 1.056 213 S CB 0.532 63.786 63.200 0.091 0.000 0.853 213 S HN 0.956 nan 8.310 nan 0.000 0.505 214 W N 1.988 123.165 121.300 -0.205 0.000 2.290 214 W HA -0.180 4.490 4.660 0.016 0.000 0.318 214 W C 2.048 178.352 176.519 -0.359 0.000 1.248 214 W CA 0.796 57.721 57.345 -0.700 0.000 1.263 214 W CB -1.561 27.472 29.460 -0.712 0.000 1.147 214 W HN 0.888 nan 8.180 nan 0.000 0.494 215 F N 0.272 120.237 119.950 0.025 0.000 2.098 215 F HA -0.136 4.400 4.527 0.016 0.000 0.294 215 F C 2.145 177.976 175.800 0.051 0.000 1.107 215 F CA 1.482 59.504 58.000 0.038 0.000 1.234 215 F CB -0.765 38.267 39.000 0.053 0.000 1.002 215 F HN -0.327 nan 8.300 nan 0.000 0.472 216 I N 0.591 121.120 120.570 -0.068 0.000 2.252 216 I HA -0.262 3.917 4.170 0.016 0.000 0.245 216 I C 2.414 178.469 176.117 -0.103 0.000 1.102 216 I CA 1.349 62.545 61.300 -0.173 0.000 1.385 216 I CB -1.542 36.454 38.000 -0.007 0.000 1.064 216 I HN 0.356 nan 8.210 nan 0.000 0.414 217 Q N 0.772 120.569 119.800 -0.005 0.000 2.077 217 Q HA -0.226 4.124 4.340 0.016 0.000 0.206 217 Q C 2.315 178.332 176.000 0.029 0.000 0.989 217 Q CA 2.632 58.463 55.803 0.047 0.000 0.853 217 Q CB 0.097 28.916 28.738 0.135 0.000 0.907 217 Q HN 0.361 nan 8.270 nan 0.000 0.418 218 S N 0.188 115.892 115.700 0.006 0.000 2.387 218 S HA -0.087 4.393 4.470 0.016 0.000 0.226 218 S C 1.661 176.229 174.600 -0.053 0.000 1.026 218 S CA 0.718 58.936 58.200 0.031 0.000 0.972 218 S CB -0.236 63.022 63.200 0.095 0.000 0.814 218 S HN 0.357 nan 8.310 nan 0.000 0.477 219 L N 1.803 122.895 121.223 -0.219 0.000 1.970 219 L HA -0.117 4.233 4.340 0.016 0.000 0.212 219 L C 2.318 179.119 176.870 -0.114 0.000 1.071 219 L CA 1.811 56.520 54.840 -0.218 0.000 0.751 219 L CB -1.226 40.580 42.059 -0.422 0.000 0.889 219 L HN 0.327 nan 8.230 nan 0.000 0.432 220 C N -0.311 118.917 119.300 -0.121 0.000 2.398 220 C HA -0.198 4.272 4.460 0.016 0.000 0.276 220 C C 2.992 177.935 174.990 -0.078 0.000 1.222 220 C CA 0.785 59.737 59.018 -0.109 0.000 1.746 220 C CB -1.799 25.897 27.740 -0.074 0.000 2.039 220 C HN 0.732 nan 8.230 nan 0.000 0.470 221 A N -0.687 122.111 122.820 -0.037 0.000 1.933 221 A HA -0.204 4.125 4.320 0.016 0.000 0.218 221 A C 2.032 179.604 177.584 -0.021 0.000 1.175 221 A CA 2.173 54.197 52.037 -0.022 0.000 0.628 221 A CB -0.482 18.528 19.000 0.016 0.000 0.814 221 A HN 0.519 nan 8.150 nan 0.000 0.444 222 M N -1.069 118.549 119.600 0.029 0.000 2.435 222 M HA 0.259 4.749 4.480 0.016 0.000 0.265 222 M C 1.766 178.157 176.300 0.152 0.000 1.104 222 M CA 0.899 56.282 55.300 0.138 0.000 1.140 222 M CB -0.247 32.472 32.600 0.197 0.000 1.372 222 M HN 0.358 nan 8.290 nan 0.000 0.456 223 L N -0.825 120.423 121.223 0.041 0.000 2.095 223 L HA -0.157 4.193 4.340 0.016 0.000 0.204 223 L C 2.297 179.129 176.870 -0.064 0.000 1.080 223 L CA 0.953 55.789 54.840 -0.007 0.000 0.759 223 L CB -0.544 41.398 42.059 -0.196 0.000 0.914 223 L HN 0.189 nan 8.230 nan 0.000 0.439 224 K N 0.857 121.194 120.400 -0.105 0.000 2.044 224 K HA -0.295 4.035 4.320 0.016 0.000 0.210 224 K C 2.023 178.556 176.600 -0.113 0.000 1.049 224 K CA 2.043 58.263 56.287 -0.113 0.000 0.927 224 K CB -0.199 32.238 32.500 -0.105 0.000 0.713 224 K HN 0.265 nan 8.250 nan 0.000 0.443 225 Q N -2.074 117.623 119.800 -0.171 0.000 2.425 225 Q HA -0.009 4.341 4.340 0.016 0.000 0.204 225 Q C 0.335 176.091 176.000 -0.405 0.000 0.933 225 Q CA 0.783 56.370 55.803 -0.360 0.000 0.939 225 Q CB 0.258 28.647 28.738 -0.581 0.000 1.044 225 Q HN 0.428 nan 8.270 nan 0.000 0.513 226 Y N -2.642 117.697 120.300 0.065 0.000 2.491 226 Y HA 0.436 4.996 4.550 0.016 0.000 0.276 226 Y C 1.644 177.654 175.900 0.183 0.000 1.041 226 Y CA -0.205 57.964 58.100 0.115 0.000 1.191 226 Y CB -0.194 38.340 38.460 0.124 0.000 1.365 226 Y HN 0.153 nan 8.280 nan 0.000 0.566 227 A N 0.813 123.821 122.820 0.312 0.000 2.159 227 A HA -0.242 4.088 4.320 0.016 0.000 0.222 227 A C 1.500 179.343 177.584 0.432 0.000 1.163 227 A CA 2.475 54.724 52.037 0.354 0.000 0.664 227 A CB -0.585 18.498 19.000 0.138 0.000 0.803 227 A HN 0.502 nan 8.150 nan 0.000 0.470 228 D N -2.277 118.324 120.400 0.335 0.000 2.431 228 D HA 0.129 4.779 4.640 0.016 0.000 0.213 228 D C 1.104 177.498 176.300 0.157 0.000 1.130 228 D CA 0.264 54.442 54.000 0.298 0.000 0.834 228 D CB 0.033 40.878 40.800 0.076 0.000 0.985 228 D HN 0.467 nan 8.370 nan 0.000 0.504 229 K N -0.206 120.393 120.400 0.332 0.000 2.313 229 K HA 0.310 4.639 4.320 0.016 0.000 0.215 229 K C 0.723 177.605 176.600 0.470 0.000 1.109 229 K CA 0.006 56.473 56.287 0.300 0.000 0.895 229 K CB 0.632 33.297 32.500 0.274 0.000 1.234 229 K HN -0.020 nan 8.250 nan 0.000 0.463 230 L N 1.989 123.449 121.223 0.396 0.000 2.421 230 L HA 0.208 4.558 4.340 0.016 0.000 0.263 230 L C 0.649 177.648 176.870 0.214 0.000 1.122 230 L CA -0.672 54.348 54.840 0.301 0.000 0.804 230 L CB 0.512 42.663 42.059 0.153 0.000 1.150 230 L HN 0.211 nan 8.230 nan 0.000 0.457 231 E N 0.510 120.698 120.200 -0.020 0.000 2.404 231 E HA -0.084 4.276 4.350 0.016 0.000 0.261 231 E C 0.533 177.009 176.600 -0.208 0.000 1.074 231 E CA -0.085 56.014 56.400 -0.502 0.000 0.917 231 E CB 0.664 29.924 29.700 -0.734 0.000 0.965 231 E HN 0.448 nan 8.360 nan 0.000 0.433 232 F N 3.919 123.613 119.950 -0.426 0.000 2.063 232 F HA -0.303 4.235 4.527 0.017 0.000 0.298 232 F C 2.011 177.743 175.800 -0.113 0.000 1.109 232 F CA 1.603 59.472 58.000 -0.219 0.000 1.212 232 F CB -0.290 38.536 39.000 -0.290 0.000 0.973 232 F HN 0.490 nan 8.300 nan 0.000 0.480 233 M N -0.345 119.141 119.600 -0.190 0.000 2.143 233 M HA -0.269 4.221 4.480 0.016 0.000 0.258 233 M C 2.269 178.544 176.300 -0.041 0.000 1.071 233 M CA 1.837 57.017 55.300 -0.200 0.000 1.088 233 M CB -1.947 30.544 32.600 -0.181 0.000 1.360 233 M HN 0.391 nan 8.290 nan 0.000 0.404 234 H N -0.718 118.304 119.070 -0.079 0.000 2.403 234 H HA 0.022 4.589 4.556 0.017 0.000 0.298 234 H C 2.134 177.414 175.328 -0.079 0.000 1.059 234 H CA 0.545 56.549 56.048 -0.073 0.000 1.363 234 H CB 0.289 30.012 29.762 -0.066 0.000 1.410 234 H HN 0.228 nan 8.280 nan 0.000 0.528 235 I N 1.122 121.745 120.570 0.088 0.000 2.099 235 I HA -0.283 3.897 4.170 0.016 0.000 0.239 235 I C 2.312 178.464 176.117 0.057 0.000 1.066 235 I CA 1.415 62.779 61.300 0.106 0.000 1.324 235 I CB -1.045 37.118 38.000 0.271 0.000 1.037 235 I HN 0.301 nan 8.210 nan 0.000 0.401 236 L N 0.373 121.573 121.223 -0.039 0.000 2.127 236 L HA -0.217 4.133 4.340 0.016 0.000 0.211 236 L C 2.642 179.521 176.870 0.016 0.000 1.089 236 L CA 1.558 56.360 54.840 -0.063 0.000 0.757 236 L CB -0.948 40.957 42.059 -0.257 0.000 0.899 236 L HN 0.304 nan 8.230 nan 0.000 0.434 237 T N -0.912 113.652 114.554 0.017 0.000 2.821 237 T HA -0.097 4.262 4.350 0.016 0.000 0.267 237 T C 1.983 176.699 174.700 0.026 0.000 1.046 237 T CA 0.820 62.936 62.100 0.027 0.000 1.139 237 T CB -0.089 68.795 68.868 0.027 0.000 0.871 237 T HN 0.275 nan 8.240 nan 0.000 0.454 238 R N 0.901 121.410 120.500 0.015 0.000 2.120 238 R HA -0.003 4.347 4.340 0.016 0.000 0.234 238 R C 2.388 178.742 176.300 0.089 0.000 1.123 238 R CA 0.784 56.903 56.100 0.032 0.000 0.975 238 R CB -1.053 29.249 30.300 0.004 0.000 0.866 238 R HN 0.334 nan 8.270 nan 0.000 0.446 239 V N 2.042 122.017 119.914 0.102 0.000 2.427 239 V HA -0.199 3.931 4.120 0.016 0.000 0.248 239 V C 1.780 177.971 176.094 0.162 0.000 1.051 239 V CA 1.593 63.974 62.300 0.134 0.000 1.048 239 V CB -0.561 31.340 31.823 0.131 0.000 0.666 239 V HN 0.250 nan 8.190 nan 0.000 0.456 240 N N 0.300 119.079 118.700 0.133 0.000 2.166 240 N HA -0.155 4.595 4.740 0.016 0.000 0.186 240 N C 1.968 177.538 175.510 0.100 0.000 1.019 240 N CA 1.358 54.479 53.050 0.119 0.000 0.856 240 N CB -0.392 38.142 38.487 0.079 0.000 0.993 240 N HN 0.433 nan 8.380 nan 0.000 0.426 241 R N 1.003 121.551 120.500 0.079 0.000 2.090 241 R HA -0.002 4.348 4.340 0.016 0.000 0.228 241 R C 2.036 178.383 176.300 0.079 0.000 1.110 241 R CA 1.136 57.272 56.100 0.059 0.000 0.973 241 R CB 0.054 30.376 30.300 0.038 0.000 0.869 241 R HN 0.123 nan 8.270 nan 0.000 0.440 242 K N -0.118 120.348 120.400 0.111 0.000 2.031 242 K HA -0.064 4.265 4.320 0.016 0.000 0.205 242 K C 1.827 178.564 176.600 0.228 0.000 1.049 242 K CA 1.333 57.704 56.287 0.140 0.000 0.939 242 K CB 0.087 32.682 32.500 0.159 0.000 0.717 242 K HN 0.031 nan 8.250 nan 0.000 0.438 243 V N 1.282 121.344 119.914 0.245 0.000 2.427 243 V HA -0.184 3.946 4.120 0.016 0.000 0.248 243 V C 2.318 178.543 176.094 0.219 0.000 1.051 243 V CA 1.906 64.372 62.300 0.277 0.000 1.048 243 V CB -0.435 31.529 31.823 0.235 0.000 0.666 243 V HN 0.488 nan 8.190 nan 0.000 0.456 244 A N 0.170 123.079 122.820 0.148 0.000 2.066 244 A HA -0.131 4.199 4.320 0.016 0.000 0.218 244 A C 2.279 179.892 177.584 0.047 0.000 1.157 244 A CA 2.133 54.225 52.037 0.093 0.000 0.670 244 A CB -0.430 18.609 19.000 0.065 0.000 0.804 244 A HN 0.645 nan 8.150 nan 0.000 0.453 245 T N -4.986 109.588 114.554 0.033 0.000 2.954 245 T HA 0.228 4.588 4.350 0.016 0.000 0.252 245 T C 1.260 175.907 174.700 -0.089 0.000 0.983 245 T CA 0.584 62.670 62.100 -0.023 0.000 0.941 245 T CB 0.095 68.951 68.868 -0.019 0.000 1.141 245 T HN 0.411 nan 8.240 nan 0.000 0.500 246 E N -0.070 120.061 120.200 -0.115 0.000 2.340 246 E HA 0.290 4.649 4.350 0.016 0.000 0.194 246 E C -0.769 175.465 176.600 -0.611 0.000 0.996 246 E CA 0.201 56.397 56.400 -0.340 0.000 0.869 246 E CB 0.266 29.720 29.700 -0.411 0.000 0.835 246 E HN 0.484 nan 8.360 nan 0.000 0.493 247 F N 0.908 120.584 119.950 -0.457 0.000 2.458 247 F HA 0.355 4.891 4.527 0.016 0.000 0.336 247 F C 0.025 175.356 175.800 -0.782 0.000 1.114 247 F CA -0.762 56.709 58.000 -0.881 0.000 0.987 247 F CB 1.713 39.694 39.000 -1.698 0.000 1.130 247 F HN -0.248 nan 8.300 nan 0.000 0.458 248 E N 1.903 121.827 120.200 -0.459 0.000 2.278 248 E HA 0.319 4.678 4.350 0.016 0.000 0.272 248 E C -0.948 175.617 176.600 -0.059 0.000 0.890 248 E CA -0.627 55.645 56.400 -0.213 0.000 0.770 248 E CB 1.720 31.323 29.700 -0.161 0.000 1.212 248 E HN 0.587 nan 8.360 nan 0.000 0.415 249 S N 3.882 119.558 115.700 -0.039 0.000 2.566 249 S HA 0.165 4.645 4.470 0.016 0.000 0.280 249 S C -0.597 173.993 174.600 -0.016 0.000 1.343 249 S CA -0.192 57.901 58.200 -0.178 0.000 1.036 249 S CB 0.256 62.887 63.200 -0.948 0.000 0.866 249 S HN 0.445 nan 8.310 nan 0.000 0.526 250 F N 2.937 122.881 119.950 -0.009 0.000 2.539 250 F HA 0.606 5.143 4.527 0.016 0.000 0.318 250 F C -0.299 175.586 175.800 0.141 0.000 1.135 250 F CA -0.136 57.934 58.000 0.117 0.000 0.915 250 F CB 1.815 40.846 39.000 0.052 0.000 1.176 250 F HN 0.730 nan 8.300 nan 0.000 0.440 251 S N 4.561 119.980 115.700 -0.469 0.000 2.556 251 S HA 0.436 4.915 4.470 0.016 0.000 0.271 251 S C -0.069 174.062 174.600 -0.782 0.000 1.135 251 S CA -0.565 57.396 58.200 -0.398 0.000 0.858 251 S CB 0.775 64.066 63.200 0.150 0.000 1.114 251 S HN 0.544 nan 8.310 nan 0.000 0.468 252 F N 1.178 120.977 119.950 -0.252 0.000 2.558 252 F HA 0.255 4.791 4.527 0.016 0.000 0.298 252 F C 1.322 177.046 175.800 -0.128 0.000 1.119 252 F CA 0.148 58.022 58.000 -0.210 0.000 1.451 252 F CB 0.233 39.197 39.000 -0.059 0.000 1.091 252 F HN 0.478 nan 8.300 nan 0.000 0.563 253 D N 0.267 120.738 120.400 0.119 0.000 2.274 253 D HA 0.330 4.980 4.640 0.016 0.000 0.239 253 D C 1.115 177.420 176.300 0.009 0.000 1.104 253 D CA 0.154 54.207 54.000 0.088 0.000 0.840 253 D CB 1.842 42.762 40.800 0.199 0.000 1.100 253 D HN 0.082 nan 8.370 nan 0.000 0.477 254 A N 3.376 126.171 122.820 -0.041 0.000 1.903 254 A HA -0.245 4.084 4.320 0.016 0.000 0.219 254 A C 2.058 179.593 177.584 -0.083 0.000 1.191 254 A CA 2.284 54.302 52.037 -0.032 0.000 0.638 254 A CB -0.852 18.125 19.000 -0.037 0.000 0.823 254 A HN 0.701 nan 8.150 nan 0.000 0.451 255 T N -0.807 113.591 114.554 -0.260 0.000 2.714 255 T HA -0.204 4.156 4.350 0.016 0.000 0.268 255 T C 0.894 175.262 174.700 -0.554 0.000 1.036 255 T CA 1.913 63.696 62.100 -0.529 0.000 1.148 255 T CB -0.473 67.835 68.868 -0.933 0.000 0.856 255 T HN 0.548 nan 8.240 nan 0.000 0.462 256 F N -0.837 119.185 119.950 0.120 0.000 2.668 256 F HA 0.349 4.886 4.527 0.016 0.000 0.301 256 F C 0.568 176.470 175.800 0.171 0.000 1.106 256 F CA -0.936 57.193 58.000 0.216 0.000 1.289 256 F CB 0.095 39.236 39.000 0.235 0.000 1.006 256 F HN 0.087 nan 8.300 nan 0.000 0.535 257 H N 0.876 119.979 119.070 0.056 0.000 2.473 257 H HA 0.612 5.178 4.556 0.016 0.000 0.327 257 H C 0.556 175.866 175.328 -0.029 0.000 1.105 257 H CA -0.445 55.572 56.048 -0.053 0.000 1.280 257 H CB 1.382 31.053 29.762 -0.150 0.000 1.450 257 H HN 0.218 nan 8.280 nan 0.000 0.492 258 A N 3.465 125.862 122.820 -0.706 0.000 2.846 258 A HA -0.171 4.159 4.320 0.016 0.000 0.287 258 A C -0.288 177.182 177.584 -0.190 0.000 1.469 258 A CA 0.623 52.364 52.037 -0.493 0.000 0.757 258 A CB -1.957 16.752 19.000 -0.486 0.000 1.033 258 A HN 0.486 nan 8.150 nan 0.000 0.516 259 K N 0.262 120.565 120.400 -0.163 0.000 2.130 259 K HA 0.621 4.950 4.320 0.016 0.000 0.268 259 K C 0.332 176.936 176.600 0.006 0.000 0.983 259 K CA -0.425 55.849 56.287 -0.021 0.000 0.893 259 K CB 1.081 33.659 32.500 0.129 0.000 1.066 259 K HN 0.369 nan 8.250 nan 0.000 0.450 260 K N 1.277 121.750 120.400 0.123 0.000 2.245 260 K HA 0.400 4.729 4.320 0.016 0.000 0.234 260 K C -0.516 176.254 176.600 0.285 0.000 1.021 260 K CA -0.710 55.682 56.287 0.175 0.000 0.898 260 K CB 1.387 33.938 32.500 0.086 0.000 1.163 260 K HN 0.571 nan 8.250 nan 0.000 0.459 261 Q N 0.805 120.793 119.800 0.313 0.000 2.320 261 Q HA 0.470 4.820 4.340 0.016 0.000 0.272 261 Q C -1.793 174.305 176.000 0.164 0.000 1.023 261 Q CA -0.695 55.274 55.803 0.277 0.000 0.855 261 Q CB 1.850 30.876 28.738 0.480 0.000 1.367 261 Q HN 0.468 nan 8.270 nan 0.000 0.406 262 I N 5.252 125.845 120.570 0.038 0.000 2.418 262 I HA 0.547 4.727 4.170 0.016 0.000 0.287 262 I C -2.662 173.449 176.117 -0.011 0.000 1.008 262 I CA -2.302 59.008 61.300 0.017 0.000 1.104 262 I CB 1.740 39.718 38.000 -0.038 0.000 1.264 262 I HN 0.531 nan 8.210 nan 0.000 0.438 263 P HA 0.283 nan 4.420 nan 0.000 0.277 263 P C -1.399 175.882 177.300 -0.031 0.000 1.276 263 P CA -0.533 62.522 63.100 -0.074 0.000 0.788 263 P CB 0.582 32.262 31.700 -0.033 0.000 1.114 264 C N 1.643 120.931 119.300 -0.021 0.000 2.620 264 C HA 0.487 4.957 4.460 0.016 0.000 0.356 264 C C -1.101 173.965 174.990 0.128 0.000 1.082 264 C CA -0.761 58.282 59.018 0.042 0.000 1.293 264 C CB -0.903 26.838 27.740 0.002 0.000 1.836 264 C HN 0.295 nan 8.230 nan 0.000 0.453 265 I N 6.563 127.193 120.570 0.100 0.000 2.352 265 I HA 0.357 4.536 4.170 0.016 0.000 0.290 265 I C 0.147 176.349 176.117 0.142 0.000 1.036 265 I CA -0.299 61.063 61.300 0.105 0.000 1.336 265 I CB 0.986 39.008 38.000 0.037 0.000 1.407 265 I HN 0.428 nan 8.210 nan 0.000 0.497 266 V N 5.390 125.435 119.914 0.218 0.000 2.325 266 V HA 0.269 4.399 4.120 0.016 0.000 0.280 266 V C 0.297 176.563 176.094 0.287 0.000 1.016 266 V CA -0.385 62.060 62.300 0.241 0.000 0.818 266 V CB 1.297 33.288 31.823 0.279 0.000 1.019 266 V HN 0.842 nan 8.190 nan 0.000 0.434 267 S N 5.959 121.776 115.700 0.195 0.000 2.437 267 S HA 0.614 5.093 4.470 0.016 0.000 0.305 267 S C 0.483 175.201 174.600 0.196 0.000 1.109 267 S CA -0.700 57.614 58.200 0.189 0.000 1.099 267 S CB 0.814 64.083 63.200 0.115 0.000 1.004 267 S HN 0.624 nan 8.310 nan 0.000 0.475 268 M N 5.133 124.881 119.600 0.248 0.000 2.496 268 M HA 0.274 4.764 4.480 0.016 0.000 0.330 268 M C -0.388 176.048 176.300 0.226 0.000 1.133 268 M CA -0.018 55.423 55.300 0.236 0.000 0.964 268 M CB -0.700 32.083 32.600 0.305 0.000 1.401 268 M HN 0.422 nan 8.290 nan 0.000 0.520 269 L N 1.354 122.706 121.223 0.215 0.000 2.476 269 L HA 0.170 4.519 4.340 0.016 0.000 0.264 269 L C 1.421 178.385 176.870 0.158 0.000 1.224 269 L CA 0.253 55.245 54.840 0.253 0.000 0.821 269 L CB 0.159 42.401 42.059 0.304 0.000 1.101 269 L HN 0.336 nan 8.230 nan 0.000 0.488 270 T N -3.348 111.270 114.554 0.107 0.000 3.058 270 T HA 0.324 4.684 4.350 0.016 0.000 0.278 270 T C 0.240 174.835 174.700 -0.175 0.000 0.974 270 T CA -0.383 61.712 62.100 -0.009 0.000 0.893 270 T CB 0.315 69.198 68.868 0.026 0.000 1.138 270 T HN 0.480 nan 8.240 nan 0.000 0.529 271 K N 0.811 120.981 120.400 -0.382 0.000 2.495 271 K HA 0.529 4.859 4.320 0.016 0.000 0.268 271 K C -1.005 175.390 176.600 -0.342 0.000 1.008 271 K CA -0.880 55.081 56.287 -0.542 0.000 0.882 271 K CB 2.342 34.190 32.500 -1.087 0.000 1.443 271 K HN 0.160 nan 8.250 nan 0.000 0.447 272 E N 0.845 120.912 120.200 -0.222 0.000 2.349 272 E HA 0.273 4.633 4.350 0.016 0.000 0.262 272 E C -0.994 175.520 176.600 -0.144 0.000 1.088 272 E CA -0.668 55.624 56.400 -0.180 0.000 0.899 272 E CB 0.738 30.359 29.700 -0.132 0.000 1.044 272 E HN 0.092 nan 8.360 nan 0.000 0.420 273 L N 2.550 123.563 121.223 -0.350 0.000 2.406 273 L HA 0.366 4.715 4.340 0.016 0.000 0.272 273 L C -2.010 174.390 176.870 -0.784 0.000 0.980 273 L CA -0.609 54.037 54.840 -0.324 0.000 0.831 273 L CB 0.677 42.624 42.059 -0.188 0.000 1.253 273 L HN 0.430 nan 8.230 nan 0.000 0.406 274 Y N 5.103 125.123 120.300 -0.467 0.000 2.331 274 Y HA 0.376 4.934 4.550 0.015 0.000 0.334 274 Y C 0.224 175.761 175.900 -0.605 0.000 0.960 274 Y CA -0.529 57.184 58.100 -0.645 0.000 1.130 274 Y CB 1.383 39.292 38.460 -0.919 0.000 1.164 274 Y HN 0.497 nan 8.280 nan 0.000 0.458 275 F N 1.972 121.829 119.950 -0.155 0.000 2.773 275 F HA -0.042 4.493 4.527 0.015 0.000 0.299 275 F C 0.296 176.033 175.800 -0.106 0.000 1.204 275 F CA -0.332 57.604 58.000 -0.106 0.000 1.454 275 F CB -1.079 37.893 39.000 -0.047 0.000 1.117 275 F HN 0.475 nan 8.300 nan 0.000 0.590 276 Y N -1.914 118.366 120.300 -0.032 0.000 2.857 276 Y HA 0.725 5.285 4.550 0.017 0.000 0.318 276 Y C -0.239 175.426 175.900 -0.391 0.000 1.313 276 Y CA -2.152 55.820 58.100 -0.213 0.000 1.117 276 Y CB 0.895 39.362 38.460 0.012 0.000 1.344 276 Y HN 0.020 nan 8.280 nan 0.000 0.525 277 H N 0.000 119.323 119.070 0.421 0.000 2.539 277 H HA 0.000 4.566 4.556 0.016 0.000 0.296 277 H CA 0.000 56.179 56.048 0.219 0.000 1.023 277 H CB 0.000 29.812 29.762 0.083 0.000 1.292 277 H HN 0.000 nan 8.280 nan 0.000 0.496