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 1nmq_1_A DATA FIRST_RESID 34 DATA SEQUENCE DNSYKMDYPE MGLCIIINNK NFHKSTGMTS RSGTDVDAAN LRETFRNLKY DATA SEQUENCE EVRNKNDLTR EEIVELMRDV SKEDHSKRSS FVCVLLSHGE EGIIFGTNGP DATA SEQUENCE VDLKKITNFF RGDRCRSLTG KPKLFIIQAC RGTELDCGIE TXXXXDDDXX DATA SEQUENCE CHKIPVDADF 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 0.000 176.273 176.300 -0.045 0.000 2.045 34 D CA 0.000 53.986 54.000 -0.024 0.000 0.868 34 D CB 0.000 40.786 40.800 -0.023 0.000 0.688 35 N N 0.182 118.862 118.700 -0.033 0.000 2.422 35 N HA 0.032 4.771 4.740 -0.002 0.000 0.181 35 N C 0.244 175.705 175.510 -0.083 0.000 1.080 35 N CA 0.425 53.445 53.050 -0.049 0.000 0.893 35 N CB 0.583 39.063 38.487 -0.011 0.000 0.973 35 N HN 0.519 nan 8.380 nan 0.000 0.456 36 S N -0.504 115.169 115.700 -0.045 0.000 2.532 36 S HA 0.452 4.921 4.470 -0.002 0.000 0.301 36 S C -0.521 174.044 174.600 -0.058 0.000 1.083 36 S CA -0.866 57.315 58.200 -0.033 0.000 1.025 36 S CB 1.168 64.487 63.200 0.198 0.000 1.056 36 S HN -0.003 nan 8.310 nan 0.000 0.494 37 Y N 1.664 121.974 120.300 0.015 0.000 2.702 37 Y HA 0.139 4.688 4.550 -0.002 0.000 0.336 37 Y C 1.224 177.139 175.900 0.024 0.000 1.235 37 Y CA 0.210 58.318 58.100 0.014 0.000 1.492 37 Y CB 0.535 38.987 38.460 -0.014 0.000 1.308 37 Y HN 0.670 nan 8.280 nan 0.000 0.589 38 K N 3.649 124.187 120.400 0.230 0.000 2.382 38 K HA 0.042 4.361 4.320 -0.002 0.000 0.286 38 K C -0.240 176.452 176.600 0.152 0.000 1.062 38 K CA -0.024 56.331 56.287 0.114 0.000 1.000 38 K CB 0.143 32.675 32.500 0.054 0.000 0.954 38 K HN 0.628 nan 8.250 nan 0.000 0.470 39 M N 3.739 123.367 119.600 0.048 0.000 2.685 39 M HA 0.058 4.537 4.480 -0.002 0.000 0.355 39 M C -0.445 175.735 176.300 -0.200 0.000 1.197 39 M CA -0.084 55.224 55.300 0.014 0.000 0.947 39 M CB 0.143 32.761 32.600 0.031 0.000 1.346 39 M HN 0.532 nan 8.290 nan 0.000 0.516 40 D N -1.370 118.867 120.400 -0.272 0.000 2.593 40 D HA 0.087 4.727 4.640 -0.002 0.000 0.241 40 D C -0.014 176.124 176.300 -0.270 0.000 1.257 40 D CA -0.320 53.392 54.000 -0.481 0.000 0.828 40 D CB -0.426 40.119 40.800 -0.425 0.000 1.049 40 D HN 0.068 nan 8.370 nan 0.000 0.490 41 Y N 0.777 120.983 120.300 -0.157 0.000 2.335 41 Y HA 0.205 4.755 4.550 -0.001 0.000 0.348 41 Y C -0.800 175.046 175.900 -0.090 0.000 1.280 41 Y CA -1.543 56.502 58.100 -0.092 0.000 1.504 41 Y CB 0.086 38.508 38.460 -0.064 0.000 1.366 41 Y HN -0.130 nan 8.280 nan 0.000 0.621 42 P HA -0.096 nan 4.420 nan 0.000 0.220 42 P C -0.899 176.421 177.300 0.033 0.000 1.148 42 P CA 1.486 64.617 63.100 0.053 0.000 0.803 42 P CB 0.342 32.074 31.700 0.053 0.000 0.782 43 E N -2.054 118.167 120.200 0.034 0.000 2.293 43 E HA 0.257 4.606 4.350 -0.002 0.000 0.270 43 E C 0.618 177.172 176.600 -0.078 0.000 0.879 43 E CA -0.732 55.653 56.400 -0.025 0.000 0.756 43 E CB 1.316 30.999 29.700 -0.028 0.000 1.208 43 E HN -0.237 nan 8.360 nan 0.000 0.428 44 M N 0.868 120.353 119.600 -0.191 0.000 2.086 44 M HA 0.050 4.529 4.480 -0.002 0.000 0.261 44 M C 0.943 177.002 176.300 -0.401 0.000 1.067 44 M CA 1.731 56.791 55.300 -0.400 0.000 1.116 44 M CB -0.984 31.131 32.600 -0.809 0.000 1.348 44 M HN 0.826 nan 8.290 nan 0.000 0.407 45 G N -0.928 107.693 108.800 -0.298 0.000 2.369 45 G HA2 0.129 4.088 3.960 -0.002 0.000 0.307 45 G HA3 0.129 4.088 3.960 -0.002 0.000 0.307 45 G C -1.254 173.745 174.900 0.165 0.000 1.327 45 G CA -1.024 44.078 45.100 0.003 0.000 0.963 45 G HN 0.196 nan 8.290 nan 0.000 0.590 46 L N -0.631 120.750 121.223 0.263 0.000 2.436 46 L HA 0.538 4.877 4.340 -0.002 0.000 0.265 46 L C 0.454 177.301 176.870 -0.039 0.000 1.168 46 L CA -0.399 54.557 54.840 0.193 0.000 0.815 46 L CB 1.416 43.693 42.059 0.364 0.000 1.109 46 L HN 0.739 nan 8.230 nan 0.000 0.462 47 C N 5.059 124.260 119.300 -0.164 0.000 2.654 47 C HA 0.431 4.890 4.460 -0.002 0.000 0.315 47 C C -0.195 174.564 174.990 -0.386 0.000 1.054 47 C CA -0.766 57.948 59.018 -0.506 0.000 1.419 47 C CB -0.566 26.775 27.740 -0.665 0.000 1.889 47 C HN 0.507 nan 8.230 nan 0.000 0.447 48 I N 6.542 126.861 120.570 -0.417 0.000 2.352 48 I HA 0.358 4.527 4.170 -0.002 0.000 0.290 48 I C 0.273 176.254 176.117 -0.226 0.000 1.036 48 I CA -0.472 60.701 61.300 -0.211 0.000 1.336 48 I CB 0.899 38.863 38.000 -0.060 0.000 1.407 48 I HN 0.548 nan 8.210 nan 0.000 0.497 49 I N 7.428 127.911 120.570 -0.146 0.000 2.354 49 I HA 0.365 4.535 4.170 -0.002 0.000 0.286 49 I C 0.024 176.113 176.117 -0.046 0.000 1.007 49 I CA -0.324 60.908 61.300 -0.113 0.000 1.167 49 I CB 1.241 39.178 38.000 -0.105 0.000 1.320 49 I HN 0.315 nan 8.210 nan 0.000 0.458 50 I N 5.791 126.350 120.570 -0.018 0.000 2.297 50 I HA 0.182 4.351 4.170 -0.002 0.000 0.291 50 I C -0.051 176.070 176.117 0.008 0.000 1.033 50 I CA -0.222 61.083 61.300 0.009 0.000 1.253 50 I CB 0.769 38.795 38.000 0.043 0.000 1.396 50 I HN 0.522 nan 8.210 nan 0.000 0.476 51 N N 6.084 124.779 118.700 -0.008 0.000 2.707 51 N HA 0.215 4.954 4.740 -0.002 0.000 0.235 51 N C -0.967 174.516 175.510 -0.044 0.000 1.028 51 N CA -0.441 52.602 53.050 -0.013 0.000 0.906 51 N CB 0.400 38.879 38.487 -0.014 0.000 1.131 51 N HN 0.341 nan 8.380 nan 0.000 0.509 52 N N 2.123 120.792 118.700 -0.051 0.000 2.426 52 N HA 0.150 4.889 4.740 -0.002 0.000 0.257 52 N C 0.596 175.987 175.510 -0.199 0.000 1.002 52 N CA -0.119 52.819 53.050 -0.187 0.000 0.942 52 N CB 1.794 40.160 38.487 -0.203 0.000 1.112 52 N HN 0.623 nan 8.380 nan 0.000 0.499 53 K N 1.907 122.159 120.400 -0.247 0.000 2.344 53 K HA 0.219 4.538 4.320 -0.002 0.000 0.200 53 K C -0.442 176.130 176.600 -0.048 0.000 1.132 53 K CA 0.266 56.510 56.287 -0.071 0.000 0.935 53 K CB 0.470 32.954 32.500 -0.027 0.000 1.089 53 K HN 0.317 nan 8.250 nan 0.000 0.496 54 N N 0.969 119.534 118.700 -0.225 0.000 2.392 54 N HA 0.244 4.983 4.740 -0.002 0.000 0.283 54 N C -1.340 174.027 175.510 -0.238 0.000 1.003 54 N CA -0.291 52.719 53.050 -0.066 0.000 0.892 54 N CB 1.241 39.723 38.487 -0.008 0.000 1.193 54 N HN -0.047 nan 8.380 nan 0.000 0.487 55 F N 0.013 120.039 119.950 0.127 0.000 2.541 55 F HA 0.339 4.865 4.527 -0.001 0.000 0.331 55 F C 1.287 177.224 175.800 0.228 0.000 1.057 55 F CA -0.759 57.340 58.000 0.165 0.000 0.975 55 F CB 0.699 39.778 39.000 0.131 0.000 1.246 55 F HN 0.240 nan 8.300 nan 0.000 0.484 56 H N 1.151 120.359 119.070 0.229 0.000 2.886 56 H HA 0.043 4.597 4.556 -0.003 0.000 0.329 56 H C 0.542 175.946 175.328 0.125 0.000 1.044 56 H CA -0.398 55.733 56.048 0.138 0.000 1.456 56 H CB 1.127 30.958 29.762 0.114 0.000 1.464 56 H HN 0.516 nan 8.280 nan 0.000 0.573 57 K N 1.123 121.628 120.400 0.175 0.000 2.127 57 K HA -0.183 4.136 4.320 -0.002 0.000 0.208 57 K C 1.891 178.553 176.600 0.103 0.000 1.047 57 K CA 1.640 57.990 56.287 0.106 0.000 0.927 57 K CB -0.212 32.322 32.500 0.057 0.000 0.716 57 K HN 0.373 nan 8.250 nan 0.000 0.450 58 S N 0.455 116.234 115.700 0.131 0.000 2.462 58 S HA -0.170 4.299 4.470 -0.002 0.000 0.243 58 S C 1.939 176.601 174.600 0.103 0.000 1.003 58 S CA 1.645 59.913 58.200 0.113 0.000 0.970 58 S CB -0.850 62.434 63.200 0.140 0.000 0.762 58 S HN 0.697 nan 8.310 nan 0.000 0.510 59 T N -1.628 112.999 114.554 0.122 0.000 3.057 59 T HA 0.378 4.727 4.350 -0.002 0.000 0.254 59 T C 1.383 176.078 174.700 -0.008 0.000 1.094 59 T CA 0.591 62.740 62.100 0.083 0.000 1.088 59 T CB -0.324 68.620 68.868 0.128 0.000 0.934 59 T HN 0.663 nan 8.240 nan 0.000 0.497 60 G N 1.861 110.656 108.800 -0.008 0.000 2.324 60 G HA2 -0.190 3.769 3.960 -0.002 0.000 0.292 60 G HA3 -0.190 3.769 3.960 -0.002 0.000 0.292 60 G C -0.261 174.542 174.900 -0.163 0.000 1.079 60 G CA 0.252 45.315 45.100 -0.061 0.000 1.026 60 G HN 0.610 nan 8.290 nan 0.000 0.506 61 M N 0.938 120.435 119.600 -0.171 0.000 2.327 61 M HA 0.372 4.851 4.480 -0.002 0.000 0.298 61 M C 0.772 176.956 176.300 -0.193 0.000 1.065 61 M CA -0.616 54.458 55.300 -0.377 0.000 0.916 61 M CB 2.218 34.397 32.600 -0.701 0.000 1.630 61 M HN 0.392 nan 8.290 nan 0.000 0.442 62 T N -0.240 114.192 114.554 -0.203 0.000 2.856 62 T HA 0.289 4.638 4.350 -0.002 0.000 0.306 62 T C 0.424 175.236 174.700 0.188 0.000 1.062 62 T CA -0.707 61.391 62.100 -0.003 0.000 1.083 62 T CB 0.635 69.481 68.868 -0.037 0.000 0.984 62 T HN 0.578 nan 8.240 nan 0.000 0.542 63 S N 0.888 116.703 115.700 0.192 0.000 2.572 63 S HA 0.188 4.657 4.470 -0.002 0.000 0.279 63 S C 0.804 175.512 174.600 0.181 0.000 1.341 63 S CA -0.700 57.649 58.200 0.248 0.000 1.043 63 S CB 0.207 63.499 63.200 0.153 0.000 0.887 63 S HN 0.558 nan 8.310 nan 0.000 0.516 64 R N 2.047 122.653 120.500 0.176 0.000 4.071 64 R HA 0.167 4.507 4.340 -0.002 0.000 0.220 64 R C -0.086 176.240 176.300 0.043 0.000 1.614 64 R CA -0.134 55.993 56.100 0.046 0.000 1.505 64 R CB 0.044 30.328 30.300 -0.027 0.000 1.384 64 R HN 0.388 nan 8.270 nan 0.000 0.758 65 S N 0.359 116.089 115.700 0.050 0.000 2.593 65 S HA 0.074 4.543 4.470 -0.002 0.000 0.300 65 S C 1.428 176.055 174.600 0.045 0.000 1.267 65 S CA 1.405 59.634 58.200 0.048 0.000 1.065 65 S CB 0.600 63.829 63.200 0.049 0.000 0.807 65 S HN 0.913 nan 8.310 nan 0.000 0.499 66 G N 2.884 111.713 108.800 0.048 0.000 2.234 66 G HA2 -0.295 3.664 3.960 -0.002 0.000 0.235 66 G HA3 -0.295 3.664 3.960 -0.002 0.000 0.235 66 G C 1.016 175.945 174.900 0.049 0.000 0.997 66 G CA 0.685 45.818 45.100 0.055 0.000 0.623 66 G HN 0.743 nan 8.290 nan 0.000 0.514 67 T N 0.285 114.861 114.554 0.036 0.000 2.881 67 T HA -0.045 4.304 4.350 -0.002 0.000 0.270 67 T C 1.938 176.655 174.700 0.029 0.000 1.068 67 T CA 2.241 64.359 62.100 0.031 0.000 1.131 67 T CB -0.367 68.512 68.868 0.018 0.000 0.871 67 T HN 0.357 nan 8.240 nan 0.000 0.479 68 D N 0.432 120.849 120.400 0.027 0.000 2.117 68 D HA -0.051 4.588 4.640 -0.002 0.000 0.197 68 D C 2.222 178.539 176.300 0.029 0.000 0.987 68 D CA 0.835 54.849 54.000 0.023 0.000 0.829 68 D CB -0.453 40.360 40.800 0.021 0.000 0.961 68 D HN 0.310 nan 8.370 nan 0.000 0.460 69 V N 1.303 121.240 119.914 0.038 0.000 2.332 69 V HA -0.235 3.884 4.120 -0.002 0.000 0.248 69 V C 1.907 178.026 176.094 0.043 0.000 1.055 69 V CA 1.676 64.002 62.300 0.042 0.000 1.038 69 V CB -0.435 31.421 31.823 0.055 0.000 0.651 69 V HN 0.070 nan 8.190 nan 0.000 0.450 70 D N 0.462 120.891 120.400 0.048 0.000 2.092 70 D HA -0.159 4.480 4.640 -0.002 0.000 0.193 70 D C 2.258 178.580 176.300 0.036 0.000 0.994 70 D CA 1.846 55.874 54.000 0.048 0.000 0.828 70 D CB -0.460 40.372 40.800 0.054 0.000 0.963 70 D HN 0.418 nan 8.370 nan 0.000 0.450 71 A N 0.858 123.695 122.820 0.027 0.000 1.883 71 A HA -0.113 4.206 4.320 -0.002 0.000 0.217 71 A C 2.313 179.909 177.584 0.019 0.000 1.186 71 A CA 2.669 54.716 52.037 0.017 0.000 0.624 71 A CB -0.921 18.084 19.000 0.008 0.000 0.822 71 A HN 0.254 nan 8.150 nan 0.000 0.444 72 A N -0.170 122.663 122.820 0.021 0.000 1.933 72 A HA -0.213 4.106 4.320 -0.002 0.000 0.218 72 A C 2.034 179.631 177.584 0.022 0.000 1.175 72 A CA 2.080 54.129 52.037 0.020 0.000 0.628 72 A CB -0.663 18.348 19.000 0.019 0.000 0.814 72 A HN 0.558 nan 8.150 nan 0.000 0.444 73 N N 0.074 118.789 118.700 0.025 0.000 2.142 73 N HA -0.061 4.678 4.740 -0.002 0.000 0.186 73 N C 1.595 177.120 175.510 0.026 0.000 1.023 73 N CA 1.434 54.496 53.050 0.019 0.000 0.852 73 N CB -0.435 38.064 38.487 0.020 0.000 0.998 73 N HN 0.467 nan 8.380 nan 0.000 0.424 74 L N 0.444 121.699 121.223 0.054 0.000 2.046 74 L HA -0.114 4.225 4.340 -0.002 0.000 0.208 74 L C 2.656 179.623 176.870 0.162 0.000 1.077 74 L CA 1.125 56.046 54.840 0.135 0.000 0.747 74 L CB -0.390 41.733 42.059 0.107 0.000 0.896 74 L HN 0.204 nan 8.230 nan 0.000 0.432 75 R N 0.239 120.784 120.500 0.075 0.000 2.080 75 R HA -0.259 4.080 4.340 -0.002 0.000 0.236 75 R C 2.285 178.624 176.300 0.064 0.000 1.137 75 R CA 2.069 58.205 56.100 0.061 0.000 0.943 75 R CB -0.136 30.181 30.300 0.027 0.000 0.846 75 R HN 0.227 nan 8.270 nan 0.000 0.431 76 E N -0.237 119.983 120.200 0.034 0.000 2.072 76 E HA -0.117 4.232 4.350 -0.002 0.000 0.191 76 E C 1.715 178.307 176.600 -0.014 0.000 0.985 76 E CA 2.251 58.658 56.400 0.011 0.000 0.801 76 E CB -0.338 29.362 29.700 -0.001 0.000 0.750 76 E HN 0.313 nan 8.360 nan 0.000 0.452 77 T N -0.180 114.348 114.554 -0.044 0.000 2.708 77 T HA -0.107 4.242 4.350 -0.002 0.000 0.266 77 T C 1.392 175.940 174.700 -0.253 0.000 1.037 77 T CA 1.441 63.439 62.100 -0.170 0.000 1.146 77 T CB -0.451 68.273 68.868 -0.241 0.000 0.865 77 T HN 0.150 nan 8.240 nan 0.000 0.435 78 F N 1.042 120.914 119.950 -0.130 0.000 2.456 78 F HA 0.165 4.691 4.527 -0.001 0.000 0.298 78 F C 2.467 178.261 175.800 -0.010 0.000 1.104 78 F CA 0.419 58.333 58.000 -0.143 0.000 1.435 78 F CB -0.202 38.654 39.000 -0.240 0.000 1.078 78 F HN -0.026 nan 8.300 nan 0.000 0.546 79 R N 0.661 121.237 120.500 0.127 0.000 2.081 79 R HA -0.151 4.188 4.340 -0.002 0.000 0.235 79 R C 1.840 178.174 176.300 0.057 0.000 1.131 79 R CA 1.719 57.874 56.100 0.092 0.000 0.960 79 R CB -0.317 30.015 30.300 0.053 0.000 0.856 79 R HN 0.182 nan 8.270 nan 0.000 0.436 80 N N 0.716 119.420 118.700 0.008 0.000 2.381 80 N HA -0.115 4.624 4.740 -0.002 0.000 0.182 80 N C 1.451 176.963 175.510 0.004 0.000 1.025 80 N CA 0.824 53.869 53.050 -0.009 0.000 0.888 80 N CB 0.060 38.521 38.487 -0.043 0.000 0.965 80 N HN 0.346 nan 8.380 nan 0.000 0.438 81 L N 0.769 121.996 121.223 0.008 0.000 2.591 81 L HA 0.080 4.419 4.340 -0.002 0.000 0.228 81 L C 0.117 177.074 176.870 0.144 0.000 1.133 81 L CA 0.238 55.115 54.840 0.062 0.000 0.880 81 L CB -0.002 42.026 42.059 -0.052 0.000 1.033 81 L HN 0.021 nan 8.230 nan 0.000 0.450 82 K N -1.738 118.728 120.400 0.109 0.000 3.299 82 K HA -0.194 4.125 4.320 -0.002 0.000 0.284 82 K C -0.860 175.718 176.600 -0.036 0.000 1.235 82 K CA 0.685 56.995 56.287 0.039 0.000 0.833 82 K CB -2.605 29.903 32.500 0.014 0.000 1.330 82 K HN 0.194 nan 8.250 nan 0.000 0.510 83 Y N 1.294 121.630 120.300 0.060 0.000 2.334 83 Y HA 0.230 4.779 4.550 -0.001 0.000 0.328 83 Y C 1.178 177.090 175.900 0.020 0.000 1.130 83 Y CA -0.557 57.572 58.100 0.049 0.000 1.163 83 Y CB 1.068 39.577 38.460 0.081 0.000 1.207 83 Y HN 0.069 nan 8.280 nan 0.000 0.471 84 E N 2.896 123.174 120.200 0.129 0.000 2.104 84 E HA 0.267 4.616 4.350 -0.002 0.000 0.278 84 E C -1.397 175.242 176.600 0.065 0.000 1.127 84 E CA -0.266 56.180 56.400 0.076 0.000 0.897 84 E CB 0.394 30.122 29.700 0.047 0.000 1.043 84 E HN 0.393 nan 8.360 nan 0.000 0.410 85 V N 6.317 126.258 119.914 0.046 0.000 2.407 85 V HA 0.327 4.446 4.120 -0.002 0.000 0.278 85 V C 0.153 176.242 176.094 -0.009 0.000 1.037 85 V CA -0.417 61.882 62.300 -0.002 0.000 0.900 85 V CB 1.248 33.077 31.823 0.010 0.000 0.983 85 V HN 0.644 nan 8.190 nan 0.000 0.459 86 R N 3.844 124.326 120.500 -0.030 0.000 2.422 86 R HA 0.427 4.766 4.340 -0.002 0.000 0.307 86 R C -0.988 175.296 176.300 -0.027 0.000 1.004 86 R CA -0.685 55.406 56.100 -0.015 0.000 0.882 86 R CB 1.241 31.544 30.300 0.005 0.000 1.164 86 R HN 0.638 nan 8.270 nan 0.000 0.489 87 N N 2.070 120.758 118.700 -0.020 0.000 2.518 87 N HA 0.220 4.959 4.740 -0.002 0.000 0.283 87 N C -0.759 174.744 175.510 -0.011 0.000 1.119 87 N CA -0.151 52.886 53.050 -0.022 0.000 0.983 87 N CB 0.859 39.337 38.487 -0.015 0.000 1.139 87 N HN 0.123 nan 8.380 nan 0.000 0.465 88 K N 1.734 122.127 120.400 -0.011 0.000 2.545 88 K HA 0.348 4.667 4.320 -0.002 0.000 0.252 88 K C -1.196 175.397 176.600 -0.012 0.000 0.948 88 K CA -0.573 55.711 56.287 -0.005 0.000 0.827 88 K CB 1.366 33.869 32.500 0.006 0.000 1.128 88 K HN 0.617 nan 8.250 nan 0.000 0.429 89 N N 1.691 120.381 118.700 -0.017 0.000 2.430 89 N HA 0.188 4.928 4.740 -0.002 0.000 0.292 89 N C -1.258 174.224 175.510 -0.046 0.000 1.051 89 N CA -0.615 52.417 53.050 -0.031 0.000 0.917 89 N CB 0.780 39.252 38.487 -0.026 0.000 1.164 89 N HN 0.359 nan 8.380 nan 0.000 0.484 90 D N 1.198 121.547 120.400 -0.085 0.000 2.904 90 D HA -0.161 4.478 4.640 -0.002 0.000 0.231 90 D C -0.906 175.348 176.300 -0.077 0.000 1.185 90 D CA 0.820 54.745 54.000 -0.127 0.000 0.783 90 D CB -0.573 40.163 40.800 -0.106 0.000 0.961 90 D HN 0.397 nan 8.370 nan 0.000 0.409 91 L N 0.355 121.540 121.223 -0.063 0.000 2.343 91 L HA 0.438 4.777 4.340 -0.002 0.000 0.275 91 L C 1.569 178.421 176.870 -0.029 0.000 1.056 91 L CA -0.767 54.059 54.840 -0.024 0.000 0.804 91 L CB 1.475 43.536 42.059 0.004 0.000 1.203 91 L HN 0.192 nan 8.230 nan 0.000 0.440 92 T N -1.560 112.984 114.554 -0.017 0.000 2.882 92 T HA 0.176 4.525 4.350 -0.002 0.000 0.287 92 T C 1.318 176.017 174.700 -0.002 0.000 1.014 92 T CA -0.677 61.404 62.100 -0.032 0.000 1.049 92 T CB 1.070 69.925 68.868 -0.023 0.000 1.001 92 T HN 0.788 nan 8.240 nan 0.000 0.525 93 R N 1.248 121.744 120.500 -0.007 0.000 2.119 93 R HA -0.238 4.101 4.340 -0.002 0.000 0.246 93 R C 1.542 177.855 176.300 0.022 0.000 1.146 93 R CA 2.160 58.263 56.100 0.006 0.000 0.962 93 R CB -0.817 29.471 30.300 -0.021 0.000 0.863 93 R HN 0.738 nan 8.270 nan 0.000 0.442 94 E N 1.056 121.266 120.200 0.016 0.000 2.051 94 E HA -0.136 4.213 4.350 -0.002 0.000 0.192 94 E C 1.997 178.616 176.600 0.032 0.000 0.991 94 E CA 1.727 58.143 56.400 0.026 0.000 0.799 94 E CB -0.113 29.599 29.700 0.021 0.000 0.748 94 E HN 0.546 nan 8.360 nan 0.000 0.449 95 E N 0.091 120.306 120.200 0.025 0.000 2.153 95 E HA -0.170 4.179 4.350 -0.002 0.000 0.194 95 E C 2.007 178.630 176.600 0.039 0.000 0.988 95 E CA 0.731 57.146 56.400 0.025 0.000 0.811 95 E CB -0.101 29.610 29.700 0.019 0.000 0.746 95 E HN 0.298 nan 8.360 nan 0.000 0.466 96 I N 0.206 120.808 120.570 0.055 0.000 2.193 96 I HA -0.232 3.937 4.170 -0.002 0.000 0.240 96 I C 2.294 178.482 176.117 0.118 0.000 1.084 96 I CA 0.615 61.967 61.300 0.087 0.000 1.365 96 I CB -0.114 37.943 38.000 0.095 0.000 1.064 96 I HN -0.029 nan 8.210 nan 0.000 0.410 97 V N 0.826 120.814 119.914 0.123 0.000 2.282 97 V HA -0.355 3.764 4.120 -0.002 0.000 0.249 97 V C 2.463 178.593 176.094 0.059 0.000 1.057 97 V CA 2.325 64.734 62.300 0.182 0.000 1.032 97 V CB -0.726 31.199 31.823 0.169 0.000 0.645 97 V HN 0.508 nan 8.190 nan 0.000 0.447 98 E N -0.222 119.990 120.200 0.020 0.000 2.077 98 E HA -0.260 4.089 4.350 -0.002 0.000 0.193 98 E C 2.181 178.741 176.600 -0.066 0.000 0.989 98 E CA 1.514 57.891 56.400 -0.040 0.000 0.800 98 E CB -0.146 29.547 29.700 -0.011 0.000 0.746 98 E HN 0.454 nan 8.360 nan 0.000 0.452 99 L N 0.564 121.784 121.223 -0.005 0.000 2.046 99 L HA -0.187 4.152 4.340 -0.002 0.000 0.208 99 L C 2.161 179.042 176.870 0.018 0.000 1.077 99 L CA 1.682 56.534 54.840 0.020 0.000 0.747 99 L CB -0.337 41.762 42.059 0.066 0.000 0.896 99 L HN 0.222 nan 8.230 nan 0.000 0.432 100 M N -0.812 118.806 119.600 0.030 0.000 2.132 100 M HA -0.138 4.341 4.480 -0.002 0.000 0.263 100 M C 2.413 178.437 176.300 -0.460 0.000 1.065 100 M CA 1.489 56.828 55.300 0.065 0.000 1.122 100 M CB -1.372 31.435 32.600 0.345 0.000 1.365 100 M HN 0.333 nan 8.290 nan 0.000 0.411 101 R N 0.755 120.733 120.500 -0.870 0.000 2.080 101 R HA -0.199 4.140 4.340 -0.002 0.000 0.236 101 R C 1.646 177.633 176.300 -0.522 0.000 1.137 101 R CA 2.203 57.632 56.100 -1.119 0.000 0.943 101 R CB -0.165 29.689 30.300 -0.742 0.000 0.846 101 R HN 0.245 nan 8.270 nan 0.000 0.431 102 D N -0.169 120.056 120.400 -0.293 0.000 2.104 102 D HA -0.143 4.496 4.640 -0.002 0.000 0.194 102 D C 1.939 178.166 176.300 -0.122 0.000 0.994 102 D CA 1.261 55.163 54.000 -0.163 0.000 0.830 102 D CB -0.288 40.457 40.800 -0.091 0.000 0.959 102 D HN 0.099 nan 8.370 nan 0.000 0.452 103 V N 1.169 121.046 119.914 -0.063 0.000 2.490 103 V HA -0.208 3.911 4.120 -0.002 0.000 0.250 103 V C 2.461 178.552 176.094 -0.004 0.000 1.061 103 V CA 1.917 64.251 62.300 0.056 0.000 1.064 103 V CB -0.552 31.419 31.823 0.247 0.000 0.670 103 V HN 0.288 nan 8.190 nan 0.000 0.461 104 S N -0.435 115.069 115.700 -0.327 0.000 2.447 104 S HA -0.167 4.302 4.470 -0.002 0.000 0.233 104 S C 1.758 176.210 174.600 -0.246 0.000 1.006 104 S CA 1.044 58.898 58.200 -0.578 0.000 0.957 104 S CB -0.350 62.289 63.200 -0.934 0.000 0.773 104 S HN 0.588 nan 8.310 nan 0.000 0.507 105 K N 1.181 121.472 120.400 -0.181 0.000 2.444 105 K HA 0.219 4.538 4.320 -0.002 0.000 0.193 105 K C 0.409 176.968 176.600 -0.070 0.000 1.024 105 K CA 0.081 56.299 56.287 -0.114 0.000 1.077 105 K CB 0.208 32.634 32.500 -0.123 0.000 0.833 105 K HN 0.581 nan 8.250 nan 0.000 0.517 106 E N 1.143 121.310 120.200 -0.056 0.000 2.371 106 E HA -0.031 4.318 4.350 -0.002 0.000 0.257 106 E C -0.494 176.039 176.600 -0.112 0.000 1.134 106 E CA -0.217 56.101 56.400 -0.137 0.000 0.919 106 E CB 0.546 30.065 29.700 -0.301 0.000 1.025 106 E HN 0.021 nan 8.360 nan 0.000 0.438 107 D N 1.068 121.372 120.400 -0.160 0.000 2.365 107 D HA 0.010 4.649 4.640 -0.002 0.000 0.237 107 D C -0.072 176.130 176.300 -0.165 0.000 1.190 107 D CA -0.006 53.936 54.000 -0.096 0.000 0.867 107 D CB 0.214 40.970 40.800 -0.072 0.000 1.050 107 D HN 0.454 nan 8.370 nan 0.000 0.491 108 H N 2.332 121.357 119.070 -0.076 0.000 2.517 108 H HA 0.080 4.635 4.556 -0.002 0.000 0.282 108 H C 1.503 176.751 175.328 -0.133 0.000 1.023 108 H CA -0.143 55.850 56.048 -0.092 0.000 1.169 108 H CB 0.654 30.356 29.762 -0.100 0.000 1.454 108 H HN 0.341 nan 8.280 nan 0.000 0.556 109 S N 1.032 116.723 115.700 -0.015 0.000 2.380 109 S HA -0.174 4.295 4.470 -0.002 0.000 0.229 109 S C 1.772 176.317 174.600 -0.092 0.000 1.043 109 S CA 1.435 59.607 58.200 -0.047 0.000 1.038 109 S CB -0.017 63.181 63.200 -0.003 0.000 0.872 109 S HN 0.487 nan 8.310 nan 0.000 0.456 110 K N 0.412 120.780 120.400 -0.053 0.000 2.458 110 K HA 0.159 4.478 4.320 -0.002 0.000 0.194 110 K C 0.103 176.660 176.600 -0.072 0.000 1.024 110 K CA 0.127 56.412 56.287 -0.003 0.000 1.108 110 K CB 0.298 32.811 32.500 0.022 0.000 0.846 110 K HN 0.207 nan 8.250 nan 0.000 0.518 111 R N -0.274 120.110 120.500 -0.194 0.000 2.460 111 R HA 0.235 4.574 4.340 -0.002 0.000 0.303 111 R C 0.579 176.655 176.300 -0.374 0.000 0.968 111 R CA -0.324 55.676 56.100 -0.167 0.000 0.889 111 R CB 1.619 31.920 30.300 0.003 0.000 1.123 111 R HN -0.101 nan 8.270 nan 0.000 0.455 112 S N 0.357 115.932 115.700 -0.208 0.000 2.406 112 S HA -0.061 4.408 4.470 -0.002 0.000 0.228 112 S C 0.672 175.184 174.600 -0.147 0.000 1.020 112 S CA 1.168 59.280 58.200 -0.147 0.000 0.965 112 S CB 0.112 63.343 63.200 0.052 0.000 0.798 112 S HN 0.796 nan 8.310 nan 0.000 0.488 113 S N -0.723 114.931 115.700 -0.077 0.000 2.843 113 S HA 0.745 5.214 4.470 -0.002 0.000 0.301 113 S C -1.626 173.030 174.600 0.093 0.000 1.206 113 S CA -0.863 57.313 58.200 -0.040 0.000 0.875 113 S CB 1.456 64.665 63.200 0.017 0.000 1.248 113 S HN 0.137 nan 8.310 nan 0.000 0.555 114 F N 0.543 120.390 119.950 -0.171 0.000 2.605 114 F HA 0.692 5.218 4.527 -0.002 0.000 0.320 114 F C -1.856 173.688 175.800 -0.426 0.000 1.159 114 F CA -0.530 57.313 58.000 -0.261 0.000 0.999 114 F CB 1.736 40.493 39.000 -0.404 0.000 1.258 114 F HN 0.589 nan 8.300 nan 0.000 0.464 115 V N 5.186 124.355 119.914 -1.242 0.000 2.540 115 V HA 0.533 4.652 4.120 -0.002 0.000 0.302 115 V C -0.953 174.260 176.094 -1.469 0.000 1.035 115 V CA -0.871 60.695 62.300 -1.224 0.000 0.873 115 V CB 1.622 32.767 31.823 -1.131 0.000 0.992 115 V HN 0.970 nan 8.190 nan 0.000 0.428 116 C N 5.795 124.366 119.300 -1.216 0.000 2.431 116 C HA 0.830 5.289 4.460 -0.002 0.000 0.321 116 C C -0.655 174.079 174.990 -0.425 0.000 1.202 116 C CA -0.184 58.355 59.018 -0.798 0.000 1.398 116 C CB 0.733 28.055 27.740 -0.696 0.000 2.047 116 C HN 0.727 nan 8.230 nan 0.000 0.465 117 V N 7.501 127.243 119.914 -0.287 0.000 2.409 117 V HA 0.471 4.590 4.120 -0.002 0.000 0.291 117 V C -0.314 175.767 176.094 -0.022 0.000 1.020 117 V CA -0.378 61.842 62.300 -0.134 0.000 0.848 117 V CB 1.440 33.163 31.823 -0.167 0.000 0.990 117 V HN 0.766 nan 8.190 nan 0.000 0.430 118 L N 6.333 127.588 121.223 0.055 0.000 2.276 118 L HA 0.580 4.919 4.340 -0.002 0.000 0.286 118 L C -0.755 176.167 176.870 0.087 0.000 1.024 118 L CA -0.298 54.593 54.840 0.084 0.000 0.826 118 L CB 1.264 43.398 42.059 0.125 0.000 1.211 118 L HN 0.463 nan 8.230 nan 0.000 0.422 119 L N 3.446 124.711 121.223 0.071 0.000 2.316 119 L HA 0.700 5.039 4.340 -0.002 0.000 0.280 119 L C -0.025 176.890 176.870 0.075 0.000 1.006 119 L CA -0.047 54.833 54.840 0.066 0.000 0.836 119 L CB 1.567 43.654 42.059 0.046 0.000 1.221 119 L HN 0.654 nan 8.230 nan 0.000 0.418 120 S N 0.500 116.249 115.700 0.080 0.000 2.656 120 S HA 0.406 4.875 4.470 -0.002 0.000 0.265 120 S C -1.162 173.458 174.600 0.033 0.000 1.132 120 S CA -0.761 57.520 58.200 0.135 0.000 0.819 120 S CB 1.053 64.405 63.200 0.253 0.000 1.119 120 S HN 0.596 nan 8.310 nan 0.000 0.476 121 H N 0.098 119.237 119.070 0.115 0.000 2.597 121 H HA 0.637 5.193 4.556 -0.000 0.000 0.370 121 H C 0.707 176.096 175.328 0.101 0.000 1.281 121 H CA 0.815 56.798 56.048 -0.108 0.000 1.422 121 H CB 0.891 30.332 29.762 -0.535 0.000 1.524 121 H HN 0.948 nan 8.280 nan 0.000 0.607 122 G N -0.012 108.914 108.800 0.210 0.000 2.495 122 G HA2 0.421 4.380 3.960 -0.002 0.000 0.294 122 G HA3 0.421 4.380 3.960 -0.002 0.000 0.294 122 G C -1.342 173.669 174.900 0.185 0.000 1.397 122 G CA -0.652 44.641 45.100 0.322 0.000 0.790 122 G HN 0.504 nan 8.290 nan 0.000 0.486 123 E N -0.971 119.335 120.200 0.177 0.000 2.450 123 E HA 0.446 4.796 4.350 -0.002 0.000 0.272 123 E C -1.118 175.491 176.600 0.015 0.000 0.967 123 E CA -0.961 55.476 56.400 0.062 0.000 0.818 123 E CB 2.128 31.879 29.700 0.085 0.000 1.401 123 E HN 0.437 nan 8.360 nan 0.000 0.450 124 E N 0.137 120.313 120.200 -0.040 0.000 2.585 124 E HA 0.124 4.473 4.350 -0.002 0.000 0.252 124 E C 0.640 177.210 176.600 -0.051 0.000 0.981 124 E CA 1.686 58.047 56.400 -0.065 0.000 0.943 124 E CB -0.037 29.607 29.700 -0.093 0.000 0.923 124 E HN 0.696 nan 8.360 nan 0.000 0.486 125 G N 3.884 112.658 108.800 -0.043 0.000 2.175 125 G HA2 -0.283 3.676 3.960 -0.002 0.000 0.265 125 G HA3 -0.283 3.676 3.960 -0.002 0.000 0.265 125 G C 0.245 175.129 174.900 -0.026 0.000 0.979 125 G CA 0.538 45.614 45.100 -0.039 0.000 0.663 125 G HN 0.494 nan 8.290 nan 0.000 0.533 126 I N -0.452 120.119 120.570 0.001 0.000 2.608 126 I HA 0.721 4.890 4.170 -0.002 0.000 0.295 126 I C -0.567 175.583 176.117 0.055 0.000 1.049 126 I CA -1.302 59.986 61.300 -0.020 0.000 1.063 126 I CB 2.036 39.995 38.000 -0.068 0.000 1.248 126 I HN 0.044 nan 8.210 nan 0.000 0.424 127 I N 4.623 125.209 120.570 0.026 0.000 2.647 127 I HA 0.484 4.653 4.170 -0.002 0.000 0.295 127 I C -1.525 174.658 176.117 0.110 0.000 1.078 127 I CA -0.228 61.156 61.300 0.140 0.000 1.048 127 I CB 1.769 39.845 38.000 0.125 0.000 1.239 127 I HN 0.256 nan 8.210 nan 0.000 0.421 128 F N 5.131 125.161 119.950 0.132 0.000 2.408 128 F HA 0.652 5.177 4.527 -0.004 0.000 0.344 128 F C 1.107 177.038 175.800 0.219 0.000 1.112 128 F CA -0.167 57.937 58.000 0.173 0.000 1.096 128 F CB 1.571 40.696 39.000 0.207 0.000 1.129 128 F HN 0.562 nan 8.300 nan 0.000 0.486 129 G N 0.526 109.479 108.800 0.255 0.000 2.580 129 G HA2 0.280 4.239 3.960 -0.002 0.000 0.278 129 G HA3 0.280 4.239 3.960 -0.002 0.000 0.278 129 G C 0.941 175.977 174.900 0.225 0.000 1.212 129 G CA -0.034 45.163 45.100 0.161 0.000 0.939 129 G HN 0.723 nan 8.290 nan 0.000 0.513 130 T N -1.494 113.055 114.554 -0.008 0.000 2.849 130 T HA -0.211 4.138 4.350 -0.002 0.000 0.270 130 T C 1.452 176.089 174.700 -0.106 0.000 1.066 130 T CA 1.717 63.751 62.100 -0.110 0.000 1.130 130 T CB -0.178 68.564 68.868 -0.210 0.000 0.864 130 T HN 0.600 nan 8.240 nan 0.000 0.481 131 N N 1.257 119.824 118.700 -0.222 0.000 2.177 131 N HA 0.407 5.146 4.740 -0.002 0.000 0.218 131 N C 0.555 176.066 175.510 0.002 0.000 1.182 131 N CA 0.175 53.048 53.050 -0.295 0.000 0.882 131 N CB 0.784 38.994 38.487 -0.463 0.000 1.052 131 N HN 0.703 nan 8.380 nan 0.000 0.519 132 G N 0.203 109.078 108.800 0.125 0.000 2.336 132 G HA2 0.240 4.199 3.960 -0.002 0.000 0.300 132 G HA3 0.240 4.199 3.960 -0.002 0.000 0.300 132 G C -3.626 171.191 174.900 -0.138 0.000 1.375 132 G CA -0.885 44.261 45.100 0.078 0.000 0.885 132 G HN 0.018 nan 8.290 nan 0.000 0.599 133 P HA 0.622 nan 4.420 nan 0.000 0.284 133 P C -0.672 176.410 177.300 -0.363 0.000 1.258 133 P CA -0.542 62.039 63.100 -0.865 0.000 0.824 133 P CB 2.112 33.112 31.700 -1.167 0.000 1.038 134 V N 1.965 121.723 119.914 -0.260 0.000 2.604 134 V HA 0.269 4.388 4.120 -0.002 0.000 0.305 134 V C -0.119 175.912 176.094 -0.106 0.000 1.043 134 V CA -0.631 61.597 62.300 -0.119 0.000 0.888 134 V CB 1.790 33.596 31.823 -0.030 0.000 0.995 134 V HN 0.423 nan 8.190 nan 0.000 0.429 135 D N 2.558 122.906 120.400 -0.086 0.000 2.351 135 D HA 0.276 4.915 4.640 -0.002 0.000 0.251 135 D C 1.137 177.402 176.300 -0.059 0.000 1.137 135 D CA 0.009 53.961 54.000 -0.080 0.000 0.879 135 D CB 1.617 42.364 40.800 -0.088 0.000 1.181 135 D HN 0.377 nan 8.370 nan 0.000 0.448 136 L N 2.254 123.446 121.223 -0.051 0.000 2.083 136 L HA -0.218 4.121 4.340 -0.002 0.000 0.209 136 L C 2.174 178.984 176.870 -0.101 0.000 1.083 136 L CA 1.123 55.934 54.840 -0.050 0.000 0.752 136 L CB -0.179 41.865 42.059 -0.026 0.000 0.899 136 L HN 0.313 nan 8.230 nan 0.000 0.433 137 K N 0.668 120.995 120.400 -0.121 0.000 2.097 137 K HA -0.228 4.091 4.320 -0.002 0.000 0.206 137 K C 2.075 178.574 176.600 -0.168 0.000 1.049 137 K CA 1.440 57.634 56.287 -0.156 0.000 0.933 137 K CB -0.065 32.345 32.500 -0.149 0.000 0.717 137 K HN 0.036 nan 8.250 nan 0.000 0.442 138 K N 0.111 120.421 120.400 -0.150 0.000 2.057 138 K HA -0.100 4.219 4.320 -0.002 0.000 0.207 138 K C 1.941 178.416 176.600 -0.208 0.000 1.049 138 K CA 1.620 57.781 56.287 -0.209 0.000 0.931 138 K CB -0.123 32.303 32.500 -0.124 0.000 0.714 138 K HN 0.128 nan 8.250 nan 0.000 0.440 139 I N 0.636 121.199 120.570 -0.010 0.000 2.142 139 I HA -0.278 3.891 4.170 -0.002 0.000 0.240 139 I C 2.418 178.684 176.117 0.248 0.000 1.078 139 I CA 1.836 63.260 61.300 0.206 0.000 1.343 139 I CB -0.461 37.642 38.000 0.171 0.000 1.046 139 I HN 0.410 nan 8.210 nan 0.000 0.405 140 T N -2.161 112.370 114.554 -0.038 0.000 2.995 140 T HA -0.047 4.302 4.350 -0.002 0.000 0.269 140 T C 1.650 176.453 174.700 0.172 0.000 1.091 140 T CA 0.802 62.885 62.100 -0.030 0.000 1.128 140 T CB -0.375 68.261 68.868 -0.386 0.000 0.891 140 T HN 0.163 nan 8.240 nan 0.000 0.492 141 N N 1.041 119.707 118.700 -0.056 0.000 2.223 141 N HA 0.026 4.765 4.740 -0.002 0.000 0.185 141 N C 1.173 176.652 175.510 -0.052 0.000 1.016 141 N CA 0.699 53.679 53.050 -0.116 0.000 0.863 141 N CB -0.654 37.672 38.487 -0.268 0.000 0.983 141 N HN 0.417 nan 8.380 nan 0.000 0.429 142 F N -0.333 119.657 119.950 0.066 0.000 2.307 142 F HA -0.086 4.439 4.527 -0.002 0.000 0.301 142 F C 1.386 176.997 175.800 -0.314 0.000 1.076 142 F CA 0.760 58.651 58.000 -0.182 0.000 1.383 142 F CB -0.593 38.184 39.000 -0.371 0.000 1.055 142 F HN 0.018 nan 8.300 nan 0.000 0.526 143 F N -1.007 119.135 119.950 0.320 0.000 2.695 143 F HA 0.219 4.745 4.527 -0.002 0.000 0.303 143 F C 1.138 177.143 175.800 0.342 0.000 1.091 143 F CA -0.554 57.608 58.000 0.269 0.000 1.300 143 F CB -0.366 38.820 39.000 0.310 0.000 1.071 143 F HN -0.409 nan 8.300 nan 0.000 0.578 144 R N 0.578 121.347 120.500 0.447 0.000 2.587 144 R HA -0.058 4.281 4.340 -0.002 0.000 0.268 144 R C 1.768 178.212 176.300 0.240 0.000 0.978 144 R CA 0.527 56.839 56.100 0.355 0.000 1.097 144 R CB 0.142 30.537 30.300 0.158 0.000 0.917 144 R HN 0.384 nan 8.270 nan 0.000 0.414 145 G N 2.142 111.083 108.800 0.235 0.000 2.499 145 G HA2 -0.318 3.641 3.960 -0.002 0.000 0.221 145 G HA3 -0.318 3.641 3.960 -0.002 0.000 0.221 145 G C 0.868 175.821 174.900 0.088 0.000 1.109 145 G CA 1.219 46.401 45.100 0.137 0.000 0.749 145 G HN 0.838 nan 8.290 nan 0.000 0.568 146 D N -0.213 120.237 120.400 0.085 0.000 2.346 146 D HA 0.004 4.643 4.640 -0.002 0.000 0.206 146 D C 2.156 178.479 176.300 0.039 0.000 1.001 146 D CA 0.157 54.189 54.000 0.054 0.000 0.871 146 D CB -0.331 40.496 40.800 0.045 0.000 0.943 146 D HN 0.357 nan 8.370 nan 0.000 0.518 147 R N -0.884 119.643 120.500 0.044 0.000 2.365 147 R HA 0.258 4.597 4.340 -0.002 0.000 0.223 147 R C 0.124 176.417 176.300 -0.012 0.000 0.899 147 R CA 0.011 56.125 56.100 0.023 0.000 1.059 147 R CB 0.617 30.936 30.300 0.033 0.000 1.086 147 R HN 0.097 nan 8.270 nan 0.000 0.522 148 C N 1.985 121.278 119.300 -0.012 0.000 3.445 148 C HA 0.356 4.815 4.460 -0.002 0.000 0.213 148 C C 1.266 176.237 174.990 -0.032 0.000 1.319 148 C CA -0.790 58.192 59.018 -0.060 0.000 1.402 148 C CB -0.054 27.603 27.740 -0.138 0.000 1.819 148 C HN 0.333 nan 8.230 nan 0.000 0.491 149 R N 1.389 121.881 120.500 -0.013 0.000 2.170 149 R HA -0.086 4.253 4.340 -0.002 0.000 0.242 149 R C 1.971 178.267 176.300 -0.007 0.000 1.145 149 R CA 1.676 57.775 56.100 -0.001 0.000 0.984 149 R CB -0.561 29.742 30.300 0.006 0.000 0.869 149 R HN 0.829 nan 8.270 nan 0.000 0.455 150 S N -0.406 115.287 115.700 -0.011 0.000 2.603 150 S HA 0.129 4.598 4.470 -0.002 0.000 0.220 150 S C 1.639 176.205 174.600 -0.057 0.000 0.967 150 S CA 0.131 58.325 58.200 -0.010 0.000 0.920 150 S CB 0.067 63.288 63.200 0.036 0.000 0.773 150 S HN 0.197 nan 8.310 nan 0.000 0.529 151 L N 0.981 122.152 121.223 -0.088 0.000 2.858 151 L HA 0.222 4.561 4.340 -0.002 0.000 0.251 151 L C 0.049 176.865 176.870 -0.090 0.000 1.149 151 L CA -0.109 54.647 54.840 -0.139 0.000 0.955 151 L CB 0.227 42.149 42.059 -0.228 0.000 1.289 151 L HN 0.124 nan 8.230 nan 0.000 0.542 152 T N 0.825 115.359 114.554 -0.035 0.000 2.871 152 T HA 0.220 4.569 4.350 -0.002 0.000 0.296 152 T C 1.190 175.902 174.700 0.021 0.000 0.998 152 T CA 1.212 63.316 62.100 0.008 0.000 1.162 152 T CB 0.665 69.551 68.868 0.031 0.000 0.947 152 T HN 0.586 nan 8.240 nan 0.000 0.536 153 G N 2.959 111.788 108.800 0.048 0.000 2.159 153 G HA2 -0.230 3.729 3.960 -0.002 0.000 0.256 153 G HA3 -0.230 3.729 3.960 -0.002 0.000 0.256 153 G C -0.015 174.941 174.900 0.093 0.000 0.977 153 G CA 0.062 45.227 45.100 0.108 0.000 0.652 153 G HN 0.665 nan 8.290 nan 0.000 0.531 154 K N 0.985 121.349 120.400 -0.061 0.000 2.316 154 K HA 0.529 4.848 4.320 -0.002 0.000 0.251 154 K C -2.644 173.723 176.600 -0.388 0.000 0.934 154 K CA -2.217 53.939 56.287 -0.219 0.000 0.802 154 K CB 2.770 35.147 32.500 -0.205 0.000 1.171 154 K HN -0.029 nan 8.250 nan 0.000 0.426 155 P HA 0.068 nan 4.420 nan 0.000 0.271 155 P C -1.314 175.742 177.300 -0.405 0.000 1.220 155 P CA -0.158 62.563 63.100 -0.632 0.000 0.768 155 P CB 0.501 31.695 31.700 -0.844 0.000 0.848 156 K N 3.849 123.989 120.400 -0.433 0.000 2.464 156 K HA 0.418 4.737 4.320 -0.002 0.000 0.252 156 K C -0.306 176.059 176.600 -0.391 0.000 1.000 156 K CA -0.518 55.497 56.287 -0.454 0.000 0.951 156 K CB 0.945 33.000 32.500 -0.742 0.000 1.183 156 K HN 0.420 nan 8.250 nan 0.000 0.445 157 L N 3.635 124.596 121.223 -0.438 0.000 2.275 157 L HA 0.484 4.823 4.340 -0.002 0.000 0.288 157 L C -0.572 175.938 176.870 -0.600 0.000 1.046 157 L CA -0.700 53.944 54.840 -0.327 0.000 0.805 157 L CB 0.238 42.173 42.059 -0.208 0.000 1.193 157 L HN 0.383 nan 8.230 nan 0.000 0.426 158 F N 3.781 123.631 119.950 -0.167 0.000 2.427 158 F HA 0.516 5.042 4.527 -0.001 0.000 0.348 158 F C 0.098 175.859 175.800 -0.065 0.000 1.125 158 F CA -0.400 57.523 58.000 -0.128 0.000 0.989 158 F CB 1.440 40.408 39.000 -0.053 0.000 1.165 158 F HN 0.251 nan 8.300 nan 0.000 0.442 159 I N 5.247 125.854 120.570 0.061 0.000 2.354 159 I HA 0.426 4.595 4.170 -0.002 0.000 0.292 159 I C -0.589 175.609 176.117 0.135 0.000 0.989 159 I CA -0.361 61.025 61.300 0.144 0.000 1.188 159 I CB 1.334 39.429 38.000 0.159 0.000 1.342 159 I HN 0.412 nan 8.210 nan 0.000 0.457 160 I N 5.907 126.549 120.570 0.119 0.000 2.439 160 I HA 0.229 4.398 4.170 -0.002 0.000 0.283 160 I C -0.561 175.615 176.117 0.098 0.000 1.023 160 I CA -0.649 60.701 61.300 0.082 0.000 1.100 160 I CB 1.698 39.691 38.000 -0.012 0.000 1.238 160 I HN 0.471 nan 8.210 nan 0.000 0.445 161 Q N 6.460 126.342 119.800 0.136 0.000 2.430 161 Q HA 0.803 5.142 4.340 -0.002 0.000 0.245 161 Q C -1.214 174.832 176.000 0.075 0.000 1.021 161 Q CA -0.324 55.553 55.803 0.123 0.000 0.867 161 Q CB 1.251 30.086 28.738 0.162 0.000 1.210 161 Q HN 0.762 nan 8.270 nan 0.000 0.487 162 A N 2.290 125.143 122.820 0.056 0.000 2.597 162 A HA 0.533 4.852 4.320 -0.002 0.000 0.292 162 A C -0.879 176.726 177.584 0.036 0.000 1.057 162 A CA -0.772 51.299 52.037 0.057 0.000 0.674 162 A CB 0.524 19.590 19.000 0.111 0.000 1.278 162 A HN 0.667 nan 8.150 nan 0.000 0.416 163 C N 0.340 119.649 119.300 0.015 0.000 2.657 163 C HA 0.470 4.929 4.460 -0.002 0.000 0.404 163 C C 1.525 176.508 174.990 -0.013 0.000 1.291 163 C CA 0.001 59.005 59.018 -0.024 0.000 2.218 163 C CB -0.062 27.637 27.740 -0.068 0.000 2.687 163 C HN 0.812 nan 8.230 nan 0.000 0.634 164 R N 0.971 121.441 120.500 -0.050 0.000 2.629 164 R HA 0.419 4.758 4.340 -0.002 0.000 0.408 164 R C 0.452 176.678 176.300 -0.124 0.000 1.057 164 R CA 0.333 56.395 56.100 -0.062 0.000 1.119 164 R CB 0.573 30.835 30.300 -0.064 0.000 1.403 164 R HN 1.037 nan 8.270 nan 0.000 0.576 165 G N -0.095 108.586 108.800 -0.198 0.000 2.339 165 G HA2 -0.147 3.812 3.960 -0.002 0.000 0.275 165 G HA3 -0.147 3.812 3.960 -0.002 0.000 0.275 165 G C 0.020 174.574 174.900 -0.577 0.000 1.323 165 G CA -0.086 44.835 45.100 -0.299 0.000 0.927 165 G HN -0.009 nan 8.290 nan 0.000 0.486 166 T N -1.960 112.217 114.554 -0.628 0.000 3.145 166 T HA 0.437 4.786 4.350 -0.002 0.000 0.281 166 T C 0.295 174.628 174.700 -0.612 0.000 1.003 166 T CA 0.344 61.839 62.100 -1.009 0.000 0.901 166 T CB 0.369 68.947 68.868 -0.483 0.000 1.112 166 T HN 0.480 nan 8.240 nan 0.000 0.535 167 E N 1.356 121.265 120.200 -0.485 0.000 2.373 167 E HA 0.439 4.788 4.350 -0.002 0.000 0.267 167 E C -0.707 175.915 176.600 0.036 0.000 1.032 167 E CA -0.209 55.959 56.400 -0.386 0.000 0.889 167 E CB 1.097 30.209 29.700 -0.980 0.000 0.984 167 E HN 0.427 nan 8.360 nan 0.000 0.425 168 L N 2.040 123.423 121.223 0.268 0.000 2.334 168 L HA 0.324 4.663 4.340 -0.002 0.000 0.273 168 L C -0.076 177.131 176.870 0.563 0.000 1.013 168 L CA -0.724 54.443 54.840 0.544 0.000 0.816 168 L CB 1.539 43.857 42.059 0.433 0.000 1.278 168 L HN 0.382 nan 8.230 nan 0.000 0.431 169 D N 0.723 121.445 120.400 0.537 0.000 2.441 169 D HA 0.215 4.854 4.640 -0.002 0.000 0.231 169 D C 0.195 176.615 176.300 0.200 0.000 1.073 169 D CA -0.407 53.793 54.000 0.332 0.000 0.850 169 D CB 1.650 42.528 40.800 0.131 0.000 1.062 169 D HN 0.542 nan 8.370 nan 0.000 0.524 170 C N 2.882 122.273 119.300 0.152 0.000 2.539 170 C HA 0.398 4.857 4.460 -0.002 0.000 0.268 170 C C 1.416 176.435 174.990 0.049 0.000 1.395 170 C CA 0.425 59.495 59.018 0.087 0.000 1.757 170 C CB -1.345 26.441 27.740 0.076 0.000 1.851 170 C HN 0.865 nan 8.230 nan 0.000 0.545 171 G N 0.788 109.620 108.800 0.053 0.000 2.877 171 G HA2 -0.069 3.890 3.960 -0.002 0.000 0.279 171 G HA3 -0.069 3.890 3.960 -0.002 0.000 0.279 171 G C -1.062 173.851 174.900 0.022 0.000 1.431 171 G CA -0.059 45.058 45.100 0.028 0.000 0.883 171 G HN 0.406 nan 8.290 nan 0.000 0.547 172 I N -0.018 120.560 120.570 0.013 0.000 2.619 172 I HA 0.519 4.688 4.170 -0.002 0.000 0.292 172 I C 0.244 176.363 176.117 0.004 0.000 1.100 172 I CA -1.145 60.161 61.300 0.011 0.000 1.043 172 I CB 1.779 39.787 38.000 0.013 0.000 1.239 172 I HN 0.749 nan 8.210 nan 0.000 0.420 173 E N 3.702 123.904 120.200 0.004 0.000 2.415 173 E HA 0.300 4.649 4.350 -0.002 0.000 0.262 173 E C -0.338 176.261 176.600 -0.001 0.000 1.038 173 E CA 0.193 56.592 56.400 -0.000 0.000 0.921 173 E CB 0.627 30.328 29.700 0.002 0.000 0.950 173 E HN 0.712 nan 8.360 nan 0.000 0.438 180 D N 0.547 120.942 120.400 -0.008 0.000 3.888 180 D HA -0.110 4.529 4.640 -0.002 0.000 0.110 180 D C -0.616 175.670 176.300 -0.023 0.000 0.927 180 D CA 1.282 55.273 54.000 -0.015 0.000 0.508 180 D CB 0.267 41.058 40.800 -0.015 0.000 1.015 180 D HN 0.152 nan 8.370 nan 0.000 0.499 185 H N 2.355 121.437 119.070 0.020 0.000 2.645 185 H HA 0.456 5.011 4.556 -0.002 0.000 0.257 185 H C -0.060 175.284 175.328 0.027 0.000 1.269 185 H CA 0.055 56.116 56.048 0.023 0.000 1.409 185 H CB 0.488 30.264 29.762 0.022 0.000 1.434 185 H HN 0.482 nan 8.280 nan 0.000 0.505 186 K N 2.478 122.929 120.400 0.086 0.000 2.123 186 K HA 0.533 4.852 4.320 -0.002 0.000 0.248 186 K C -0.542 176.108 176.600 0.083 0.000 0.969 186 K CA -0.884 55.451 56.287 0.080 0.000 0.882 186 K CB 1.677 34.206 32.500 0.047 0.000 1.080 186 K HN 0.493 nan 8.250 nan 0.000 0.441 187 I N -1.452 119.170 120.570 0.086 0.000 2.785 187 I HA 0.570 4.739 4.170 -0.002 0.000 0.302 187 I C -2.434 173.734 176.117 0.084 0.000 1.069 187 I CA -2.790 58.563 61.300 0.088 0.000 1.045 187 I CB 1.526 39.588 38.000 0.104 0.000 1.236 187 I HN 0.352 nan 8.210 nan 0.000 0.429 188 P HA 0.017 nan 4.420 nan 0.000 0.266 188 P C 0.977 178.346 177.300 0.115 0.000 1.195 188 P CA -0.446 62.708 63.100 0.089 0.000 0.768 188 P CB 0.851 32.607 31.700 0.094 0.000 0.838 189 V N -1.259 118.718 119.914 0.104 0.000 2.809 189 V HA -0.082 4.037 4.120 -0.002 0.000 0.256 189 V C 1.061 177.275 176.094 0.200 0.000 1.080 189 V CA 1.612 63.992 62.300 0.134 0.000 1.102 189 V CB -0.629 31.251 31.823 0.095 0.000 0.705 189 V HN 0.362 nan 8.190 nan 0.000 0.475 190 D N 0.903 121.401 120.400 0.163 0.000 2.339 190 D HA 0.360 4.999 4.640 -0.002 0.000 0.217 190 D C 1.055 177.556 176.300 0.335 0.000 1.050 190 D CA 0.792 54.892 54.000 0.168 0.000 0.856 190 D CB 0.744 41.569 40.800 0.042 0.000 0.922 190 D HN 0.664 nan 8.370 nan 0.000 0.518 191 A N 0.582 123.584 122.820 0.303 0.000 2.332 191 A HA 0.239 4.558 4.320 -0.002 0.000 0.258 191 A C 0.540 178.315 177.584 0.319 0.000 1.087 191 A CA -0.076 52.133 52.037 0.287 0.000 0.802 191 A CB 0.438 19.553 19.000 0.192 0.000 1.042 191 A HN 0.204 nan 8.150 nan 0.000 0.489 192 D N -1.760 118.790 120.400 0.249 0.000 3.017 192 D HA -0.146 4.493 4.640 -0.002 0.000 0.220 192 D C -0.795 175.486 176.300 -0.031 0.000 1.141 192 D CA 1.302 55.384 54.000 0.136 0.000 0.848 192 D CB -1.674 39.164 40.800 0.064 0.000 1.102 192 D HN 0.382 nan 8.370 nan 0.000 0.427 193 F N 0.109 120.092 119.950 0.055 0.000 2.458 193 F HA 0.645 5.172 4.527 -0.001 0.000 0.330 193 F C 0.474 176.216 175.800 -0.097 0.000 1.082 193 F CA -0.860 57.097 58.000 -0.071 0.000 0.995 193 F CB 1.692 40.622 39.000 -0.116 0.000 1.170 193 F HN -0.097 nan 8.300 nan 0.000 0.478 194 L N 3.744 124.953 121.223 -0.023 0.000 2.438 194 L HA 0.523 4.862 4.340 -0.002 0.000 0.270 194 L C -1.977 174.863 176.870 -0.051 0.000 0.972 194 L CA -0.473 54.397 54.840 0.050 0.000 0.831 194 L CB 1.195 43.352 42.059 0.164 0.000 1.273 194 L HN 0.508 nan 8.230 nan 0.000 0.405 195 Y N 4.224 124.645 120.300 0.201 0.000 2.388 195 Y HA 0.640 5.190 4.550 -0.001 0.000 0.328 195 Y C 0.392 176.269 175.900 -0.038 0.000 0.963 195 Y CA -0.759 57.355 58.100 0.024 0.000 1.240 195 Y CB 1.817 40.226 38.460 -0.086 0.000 1.118 195 Y HN 0.631 nan 8.280 nan 0.000 0.484 196 A N 4.435 127.314 122.820 0.098 0.000 2.478 196 A HA 0.484 4.803 4.320 -0.002 0.000 0.327 196 A C -1.223 176.371 177.584 0.017 0.000 1.431 196 A CA -0.454 51.683 52.037 0.166 0.000 1.014 196 A CB -0.660 18.536 19.000 0.328 0.000 1.143 196 A HN 0.703 nan 8.150 nan 0.000 0.532 197 Y N 1.432 121.728 120.300 -0.007 0.000 2.304 197 Y HA 0.189 4.738 4.550 -0.002 0.000 0.328 197 Y C 1.866 177.377 175.900 -0.649 0.000 1.123 197 Y CA 0.626 58.613 58.100 -0.189 0.000 1.218 197 Y CB 1.428 39.829 38.460 -0.099 0.000 1.207 197 Y HN 0.793 nan 8.280 nan 0.000 0.495 198 S N -0.046 115.250 115.700 -0.673 0.000 2.507 198 S HA -0.020 4.449 4.470 -0.002 0.000 0.235 198 S C 0.646 174.994 174.600 -0.419 0.000 0.988 198 S CA 0.986 58.514 58.200 -1.120 0.000 0.944 198 S CB -0.111 62.817 63.200 -0.454 0.000 0.762 198 S HN 0.721 nan 8.310 nan 0.000 0.526 199 T N -0.268 114.181 114.554 -0.175 0.000 2.769 199 T HA 0.603 4.952 4.350 -0.002 0.000 0.306 199 T C -1.101 173.572 174.700 -0.044 0.000 1.400 199 T CA -0.189 61.877 62.100 -0.055 0.000 1.007 199 T CB 1.216 70.095 68.868 0.018 0.000 1.392 199 T HN 0.486 nan 8.240 nan 0.000 0.500 200 A N 2.598 125.395 122.820 -0.038 0.000 2.366 200 A HA 0.657 4.976 4.320 -0.002 0.000 0.249 200 A C -2.494 175.114 177.584 0.040 0.000 1.084 200 A CA -1.059 50.957 52.037 -0.035 0.000 0.794 200 A CB -0.556 18.390 19.000 -0.090 0.000 1.034 200 A HN 0.605 nan 8.150 nan 0.000 0.491 201 P HA 0.234 nan 4.420 nan 0.000 0.265 201 P C 1.013 178.345 177.300 0.052 0.000 1.193 201 P CA 1.913 64.981 63.100 -0.054 0.000 0.765 201 P CB 0.589 32.228 31.700 -0.100 0.000 0.823 202 G N 0.966 109.734 108.800 -0.054 0.000 2.225 202 G HA2 -0.272 3.687 3.960 -0.002 0.000 0.254 202 G HA3 -0.272 3.687 3.960 -0.002 0.000 0.254 202 G C -0.177 174.564 174.900 -0.266 0.000 0.988 202 G CA -0.239 44.760 45.100 -0.167 0.000 0.625 202 G HN 0.451 nan 8.290 nan 0.000 0.527 203 Y N -0.442 119.797 120.300 -0.101 0.000 2.403 203 Y HA 0.668 5.218 4.550 -0.000 0.000 0.323 203 Y C 0.957 176.798 175.900 -0.099 0.000 1.226 203 Y CA -1.034 57.029 58.100 -0.061 0.000 1.235 203 Y CB 0.682 39.163 38.460 0.035 0.000 1.248 203 Y HN 0.156 nan 8.280 nan 0.000 0.489 204 Y N 0.380 120.735 120.300 0.092 0.000 2.379 204 Y HA 0.201 4.750 4.550 -0.002 0.000 0.337 204 Y C 0.592 176.383 175.900 -0.182 0.000 1.238 204 Y CA 0.423 58.433 58.100 -0.150 0.000 1.405 204 Y CB 0.934 39.197 38.460 -0.328 0.000 1.310 204 Y HN 0.400 nan 8.280 nan 0.000 0.569 205 S N 2.395 118.005 115.700 -0.149 0.000 2.502 205 S HA 0.443 4.912 4.470 -0.002 0.000 0.304 205 S C -1.582 172.754 174.600 -0.440 0.000 1.097 205 S CA -0.794 57.306 58.200 -0.167 0.000 1.045 205 S CB 0.357 63.511 63.200 -0.076 0.000 1.019 205 S HN 0.518 nan 8.310 nan 0.000 0.481 206 W N 3.589 124.621 121.300 -0.446 0.000 2.351 206 W HA 0.603 5.263 4.660 -0.000 0.000 0.311 206 W C 0.651 176.712 176.519 -0.763 0.000 1.168 206 W CA -0.668 56.168 57.345 -0.848 0.000 1.200 206 W CB 0.707 29.050 29.460 -1.862 0.000 1.221 206 W HN 0.566 nan 8.180 nan 0.000 0.519 207 R N 3.711 124.031 120.500 -0.300 0.000 2.502 207 R HA 0.231 4.570 4.340 -0.002 0.000 0.300 207 R C -0.743 175.570 176.300 0.021 0.000 0.984 207 R CA -0.659 55.369 56.100 -0.120 0.000 0.882 207 R CB 0.935 31.185 30.300 -0.082 0.000 1.180 207 R HN 0.552 nan 8.270 nan 0.000 0.444 208 N N 2.511 121.312 118.700 0.168 0.000 2.472 208 N HA 0.039 4.778 4.740 -0.002 0.000 0.277 208 N C -0.041 175.566 175.510 0.161 0.000 1.081 208 N CA 0.060 53.259 53.050 0.248 0.000 0.973 208 N CB 1.802 40.530 38.487 0.401 0.000 1.105 208 N HN 0.631 nan 8.380 nan 0.000 0.470 209 S N 3.430 119.208 115.700 0.130 0.000 2.402 209 S HA -0.211 4.258 4.470 -0.002 0.000 0.233 209 S C 1.472 176.126 174.600 0.090 0.000 1.030 209 S CA 1.657 59.913 58.200 0.093 0.000 1.003 209 S CB -0.021 63.227 63.200 0.081 0.000 0.813 209 S HN 0.849 nan 8.310 nan 0.000 0.477 210 K N -0.030 120.433 120.400 0.104 0.000 2.350 210 K HA 0.175 4.494 4.320 -0.002 0.000 0.196 210 K C 0.406 177.063 176.600 0.095 0.000 1.084 210 K CA 0.670 57.009 56.287 0.087 0.000 0.967 210 K CB 0.203 32.748 32.500 0.074 0.000 0.950 210 K HN 0.102 nan 8.250 nan 0.000 0.512 211 D N 1.020 121.498 120.400 0.130 0.000 2.379 211 D HA 0.160 4.799 4.640 -0.002 0.000 0.208 211 D C 0.858 177.251 176.300 0.155 0.000 1.065 211 D CA 0.904 54.989 54.000 0.142 0.000 0.848 211 D CB 1.160 42.068 40.800 0.179 0.000 0.949 211 D HN 0.457 nan 8.370 nan 0.000 0.509 212 G N 1.345 110.238 108.800 0.154 0.000 2.526 212 G HA2 -0.167 3.792 3.960 -0.002 0.000 0.250 212 G HA3 -0.167 3.792 3.960 -0.002 0.000 0.250 212 G C -0.185 174.816 174.900 0.169 0.000 1.289 212 G CA -0.292 44.888 45.100 0.135 0.000 0.947 212 G HN 0.302 nan 8.290 nan 0.000 0.517 213 S N -0.345 115.432 115.700 0.130 0.000 2.576 213 S HA 0.387 4.856 4.470 -0.002 0.000 0.276 213 S C 1.082 175.800 174.600 0.197 0.000 1.339 213 S CA 0.557 58.829 58.200 0.119 0.000 1.039 213 S CB 0.971 64.236 63.200 0.109 0.000 0.902 213 S HN 0.786 nan 8.310 nan 0.000 0.516 214 W N 1.201 122.446 121.300 -0.092 0.000 2.358 214 W HA -0.045 4.615 4.660 -0.000 0.000 0.303 214 W C 1.991 178.307 176.519 -0.339 0.000 1.208 214 W CA -0.076 56.932 57.345 -0.561 0.000 1.274 214 W CB -1.469 27.506 29.460 -0.809 0.000 1.138 214 W HN 0.881 nan 8.180 nan 0.000 0.515 215 F N 0.898 120.859 119.950 0.018 0.000 2.102 215 F HA -0.200 4.326 4.527 -0.001 0.000 0.298 215 F C 2.102 177.933 175.800 0.052 0.000 1.105 215 F CA 1.506 59.526 58.000 0.034 0.000 1.239 215 F CB -0.728 38.311 39.000 0.065 0.000 0.991 215 F HN -0.331 nan 8.300 nan 0.000 0.474 216 I N 1.125 121.697 120.570 0.004 0.000 2.252 216 I HA -0.278 3.891 4.170 -0.002 0.000 0.245 216 I C 2.402 178.476 176.117 -0.072 0.000 1.102 216 I CA 1.478 62.721 61.300 -0.095 0.000 1.385 216 I CB -1.721 36.304 38.000 0.041 0.000 1.064 216 I HN 0.390 nan 8.210 nan 0.000 0.414 217 Q N 0.407 120.217 119.800 0.017 0.000 2.096 217 Q HA -0.149 4.190 4.340 -0.002 0.000 0.204 217 Q C 2.203 178.222 176.000 0.033 0.000 0.982 217 Q CA 2.027 57.866 55.803 0.060 0.000 0.850 217 Q CB -0.677 28.159 28.738 0.163 0.000 0.901 217 Q HN 0.343 nan 8.270 nan 0.000 0.422 218 S N 1.438 117.139 115.700 0.001 0.000 2.371 218 S HA -0.085 4.384 4.470 -0.002 0.000 0.224 218 S C 1.860 176.419 174.600 -0.069 0.000 1.029 218 S CA 0.949 59.158 58.200 0.016 0.000 0.978 218 S CB -0.299 62.929 63.200 0.047 0.000 0.833 218 S HN 0.308 nan 8.310 nan 0.000 0.466 219 L N 1.786 122.866 121.223 -0.240 0.000 2.012 219 L HA -0.131 4.208 4.340 -0.002 0.000 0.210 219 L C 2.283 179.083 176.870 -0.116 0.000 1.073 219 L CA 1.754 56.450 54.840 -0.240 0.000 0.748 219 L CB -0.935 40.845 42.059 -0.464 0.000 0.891 219 L HN 0.316 nan 8.230 nan 0.000 0.431 220 C N -0.224 119.009 119.300 -0.111 0.000 2.413 220 C HA -0.154 4.305 4.460 -0.002 0.000 0.276 220 C C 3.033 177.984 174.990 -0.065 0.000 1.236 220 C CA 0.740 59.700 59.018 -0.097 0.000 1.735 220 C CB -1.736 25.966 27.740 -0.062 0.000 2.031 220 C HN 0.757 nan 8.230 nan 0.000 0.474 221 A N 0.096 122.903 122.820 -0.021 0.000 1.883 221 A HA -0.186 4.133 4.320 -0.002 0.000 0.217 221 A C 2.180 179.779 177.584 0.025 0.000 1.186 221 A CA 1.913 53.951 52.037 0.002 0.000 0.624 221 A CB -0.501 18.520 19.000 0.035 0.000 0.822 221 A HN 0.505 nan 8.150 nan 0.000 0.444 222 M N -0.597 119.050 119.600 0.078 0.000 2.175 222 M HA -0.014 4.465 4.480 -0.002 0.000 0.264 222 M C 2.149 178.565 176.300 0.193 0.000 1.063 222 M CA 1.140 56.567 55.300 0.211 0.000 1.119 222 M CB -1.313 31.413 32.600 0.210 0.000 1.377 222 M HN 0.395 nan 8.290 nan 0.000 0.415 223 L N -0.382 120.874 121.223 0.056 0.000 2.056 223 L HA -0.224 4.115 4.340 -0.002 0.000 0.207 223 L C 2.496 179.340 176.870 -0.044 0.000 1.078 223 L CA 1.217 56.048 54.840 -0.015 0.000 0.749 223 L CB -0.537 41.375 42.059 -0.244 0.000 0.901 223 L HN 0.285 nan 8.230 nan 0.000 0.433 224 K N -0.444 119.910 120.400 -0.076 0.000 2.097 224 K HA -0.241 4.078 4.320 -0.002 0.000 0.206 224 K C 2.171 178.710 176.600 -0.102 0.000 1.049 224 K CA 1.435 57.669 56.287 -0.089 0.000 0.933 224 K CB -0.048 32.401 32.500 -0.085 0.000 0.717 224 K HN 0.293 nan 8.250 nan 0.000 0.442 225 Q N -0.750 118.959 119.800 -0.152 0.000 2.137 225 Q HA -0.103 4.236 4.340 -0.002 0.000 0.198 225 Q C 0.694 176.429 176.000 -0.442 0.000 0.960 225 Q CA 1.289 56.863 55.803 -0.382 0.000 0.847 225 Q CB 0.331 28.696 28.738 -0.621 0.000 0.915 225 Q HN 0.367 nan 8.270 nan 0.000 0.448 226 Y N -2.059 118.287 120.300 0.076 0.000 2.471 226 Y HA 0.425 4.974 4.550 -0.002 0.000 0.249 226 Y C 1.654 177.677 175.900 0.206 0.000 1.116 226 Y CA 0.105 58.283 58.100 0.131 0.000 1.240 226 Y CB 0.267 38.815 38.460 0.146 0.000 1.251 226 Y HN 0.142 nan 8.280 nan 0.000 0.527 227 A N 0.722 123.724 122.820 0.304 0.000 2.131 227 A HA -0.206 4.113 4.320 -0.002 0.000 0.220 227 A C 1.542 179.413 177.584 0.478 0.000 1.158 227 A CA 2.116 54.383 52.037 0.382 0.000 0.665 227 A CB -0.530 18.575 19.000 0.174 0.000 0.795 227 A HN 0.505 nan 8.150 nan 0.000 0.460 228 D N -0.942 119.641 120.400 0.305 0.000 2.350 228 D HA 0.006 4.645 4.640 -0.002 0.000 0.213 228 D C 1.161 177.482 176.300 0.036 0.000 1.031 228 D CA 0.912 55.007 54.000 0.160 0.000 0.861 228 D CB -0.076 40.716 40.800 -0.014 0.000 0.926 228 D HN 0.597 nan 8.370 nan 0.000 0.520 229 K N -0.537 120.055 120.400 0.320 0.000 2.504 229 K HA 0.298 4.617 4.320 -0.002 0.000 0.203 229 K C 0.592 177.492 176.600 0.500 0.000 1.350 229 K CA -0.133 56.340 56.287 0.311 0.000 0.953 229 K CB 1.160 33.781 32.500 0.202 0.000 1.243 229 K HN -0.037 nan 8.250 nan 0.000 0.534 230 L N 2.169 123.696 121.223 0.506 0.000 2.334 230 L HA 0.299 4.639 4.340 -0.002 0.000 0.275 230 L C 0.379 177.460 176.870 0.351 0.000 1.036 230 L CA -0.911 54.182 54.840 0.423 0.000 0.807 230 L CB 1.305 43.546 42.059 0.304 0.000 1.231 230 L HN 0.165 nan 8.230 nan 0.000 0.438 231 E N 1.019 121.301 120.200 0.138 0.000 2.398 231 E HA -0.091 4.258 4.350 -0.002 0.000 0.263 231 E C 0.500 177.034 176.600 -0.109 0.000 1.046 231 E CA 0.017 56.185 56.400 -0.387 0.000 0.908 231 E CB 0.715 30.051 29.700 -0.607 0.000 0.963 231 E HN 0.410 nan 8.360 nan 0.000 0.431 232 F N 4.398 124.139 119.950 -0.350 0.000 2.043 232 F HA -0.314 4.212 4.527 -0.002 0.000 0.297 232 F C 2.028 177.808 175.800 -0.033 0.000 1.118 232 F CA 1.699 59.623 58.000 -0.127 0.000 1.202 232 F CB -0.334 38.552 39.000 -0.190 0.000 0.965 232 F HN 0.491 nan 8.300 nan 0.000 0.482 233 M N -0.347 119.157 119.600 -0.160 0.000 2.108 233 M HA -0.295 4.184 4.480 -0.002 0.000 0.257 233 M C 2.327 178.619 176.300 -0.014 0.000 1.071 233 M CA 1.975 57.174 55.300 -0.169 0.000 1.093 233 M CB -1.952 30.581 32.600 -0.111 0.000 1.345 233 M HN 0.398 nan 8.290 nan 0.000 0.403 234 H N -0.756 118.274 119.070 -0.067 0.000 2.423 234 H HA 0.012 4.567 4.556 -0.002 0.000 0.297 234 H C 2.222 177.507 175.328 -0.072 0.000 1.075 234 H CA 0.806 56.821 56.048 -0.056 0.000 1.342 234 H CB 0.173 29.918 29.762 -0.029 0.000 1.395 234 H HN 0.327 nan 8.280 nan 0.000 0.530 235 I N 0.761 121.395 120.570 0.107 0.000 2.252 235 I HA -0.253 3.916 4.170 -0.002 0.000 0.245 235 I C 2.034 178.168 176.117 0.029 0.000 1.102 235 I CA 1.013 62.367 61.300 0.091 0.000 1.385 235 I CB -0.173 37.995 38.000 0.280 0.000 1.064 235 I HN 0.270 nan 8.210 nan 0.000 0.414 236 L N 0.176 121.356 121.223 -0.072 0.000 2.275 236 L HA -0.149 4.191 4.340 -0.002 0.000 0.215 236 L C 2.457 179.326 176.870 -0.002 0.000 1.119 236 L CA 1.145 55.927 54.840 -0.096 0.000 0.790 236 L CB -0.680 41.201 42.059 -0.296 0.000 0.919 236 L HN 0.282 nan 8.230 nan 0.000 0.443 237 T N -1.261 113.292 114.554 -0.002 0.000 2.896 237 T HA -0.051 4.298 4.350 -0.002 0.000 0.263 237 T C 2.009 176.712 174.700 0.005 0.000 1.050 237 T CA 0.508 62.614 62.100 0.010 0.000 1.140 237 T CB 0.002 68.870 68.868 0.001 0.000 0.877 237 T HN 0.199 nan 8.240 nan 0.000 0.457 238 R N 1.091 121.577 120.500 -0.022 0.000 2.091 238 R HA -0.026 4.313 4.340 -0.002 0.000 0.238 238 R C 2.469 178.799 176.300 0.049 0.000 1.136 238 R CA 0.797 56.886 56.100 -0.019 0.000 0.959 238 R CB -1.478 28.774 30.300 -0.081 0.000 0.856 238 R HN 0.313 nan 8.270 nan 0.000 0.437 239 V N 2.289 122.242 119.914 0.064 0.000 2.255 239 V HA -0.279 3.841 4.120 -0.002 0.000 0.247 239 V C 1.977 178.155 176.094 0.139 0.000 1.051 239 V CA 2.016 64.373 62.300 0.094 0.000 1.018 239 V CB -0.638 31.231 31.823 0.077 0.000 0.641 239 V HN 0.266 nan 8.190 nan 0.000 0.445 240 N N 0.012 118.793 118.700 0.135 0.000 2.060 240 N HA -0.227 4.512 4.740 -0.002 0.000 0.195 240 N C 1.946 177.518 175.510 0.104 0.000 1.028 240 N CA 1.954 55.082 53.050 0.129 0.000 0.861 240 N CB -0.450 38.090 38.487 0.089 0.000 1.029 240 N HN 0.454 nan 8.380 nan 0.000 0.428 241 R N 1.032 121.576 120.500 0.075 0.000 2.073 241 R HA -0.045 4.294 4.340 -0.002 0.000 0.234 241 R C 2.099 178.451 176.300 0.086 0.000 1.134 241 R CA 1.449 57.585 56.100 0.061 0.000 0.952 241 R CB -0.092 30.227 30.300 0.033 0.000 0.850 241 R HN 0.137 nan 8.270 nan 0.000 0.433 242 K N -0.139 120.326 120.400 0.109 0.000 2.009 242 K HA -0.136 4.183 4.320 -0.002 0.000 0.210 242 K C 1.909 178.650 176.600 0.236 0.000 1.049 242 K CA 1.869 58.245 56.287 0.149 0.000 0.929 242 K CB -0.074 32.524 32.500 0.163 0.000 0.714 242 K HN 0.081 nan 8.250 nan 0.000 0.440 243 V N 1.114 121.164 119.914 0.226 0.000 2.287 243 V HA -0.261 3.858 4.120 -0.002 0.000 0.248 243 V C 2.350 178.572 176.094 0.213 0.000 1.053 243 V CA 2.098 64.534 62.300 0.227 0.000 1.027 243 V CB -0.710 31.230 31.823 0.194 0.000 0.646 243 V HN 0.487 nan 8.190 nan 0.000 0.447 244 A N 0.138 123.046 122.820 0.147 0.000 2.067 244 A HA -0.137 4.182 4.320 -0.002 0.000 0.219 244 A C 2.313 179.929 177.584 0.053 0.000 1.158 244 A CA 2.170 54.265 52.037 0.096 0.000 0.661 244 A CB -0.521 18.520 19.000 0.068 0.000 0.801 244 A HN 0.666 nan 8.150 nan 0.000 0.452 245 T N -3.624 110.960 114.554 0.050 0.000 3.056 245 T HA 0.150 4.499 4.350 -0.002 0.000 0.243 245 T C 1.379 176.044 174.700 -0.059 0.000 0.995 245 T CA 0.707 62.805 62.100 -0.004 0.000 1.091 245 T CB -0.089 68.778 68.868 -0.002 0.000 0.990 245 T HN 0.449 nan 8.240 nan 0.000 0.464 246 E N 0.084 120.248 120.200 -0.060 0.000 2.479 246 E HA 0.290 4.639 4.350 -0.002 0.000 0.193 246 E C -0.856 175.401 176.600 -0.572 0.000 1.049 246 E CA 0.003 56.242 56.400 -0.269 0.000 0.870 246 E CB 0.160 29.687 29.700 -0.288 0.000 0.944 246 E HN 0.477 nan 8.360 nan 0.000 0.492 247 F N 0.723 120.423 119.950 -0.416 0.000 2.520 247 F HA 0.397 4.923 4.527 -0.001 0.000 0.322 247 F C 0.013 175.358 175.800 -0.759 0.000 1.103 247 F CA -0.828 56.669 58.000 -0.838 0.000 0.926 247 F CB 1.927 40.061 39.000 -1.443 0.000 1.154 247 F HN -0.257 nan 8.300 nan 0.000 0.453 248 E N 1.455 121.311 120.200 -0.574 0.000 2.321 248 E HA 0.332 4.681 4.350 -0.002 0.000 0.281 248 E C -1.163 175.365 176.600 -0.119 0.000 0.910 248 E CA -0.668 55.554 56.400 -0.297 0.000 0.770 248 E CB 1.719 31.306 29.700 -0.189 0.000 1.225 248 E HN 0.635 nan 8.360 nan 0.000 0.417 249 S N 3.276 118.963 115.700 -0.022 0.000 2.579 249 S HA 0.295 4.764 4.470 -0.002 0.000 0.275 249 S C -0.364 174.268 174.600 0.053 0.000 1.345 249 S CA -0.473 57.714 58.200 -0.022 0.000 1.031 249 S CB 0.418 63.195 63.200 -0.704 0.000 0.892 249 S HN 0.446 nan 8.310 nan 0.000 0.529 250 F N 1.876 121.873 119.950 0.078 0.000 2.536 250 F HA 0.638 5.165 4.527 -0.001 0.000 0.322 250 F C -0.393 175.522 175.800 0.192 0.000 1.144 250 F CA -0.222 57.913 58.000 0.226 0.000 0.924 250 F CB 1.711 40.789 39.000 0.130 0.000 1.181 250 F HN 0.803 nan 8.300 nan 0.000 0.438 251 S N 4.758 120.234 115.700 -0.372 0.000 2.541 251 S HA 0.442 4.911 4.470 -0.002 0.000 0.271 251 S C 0.049 174.367 174.600 -0.470 0.000 1.133 251 S CA -0.539 57.428 58.200 -0.389 0.000 0.876 251 S CB 0.793 64.033 63.200 0.066 0.000 1.105 251 S HN 0.538 nan 8.310 nan 0.000 0.470 252 F N 1.536 121.317 119.950 -0.281 0.000 2.502 252 F HA 0.201 4.727 4.527 -0.002 0.000 0.298 252 F C 1.331 177.063 175.800 -0.114 0.000 1.111 252 F CA 0.337 58.209 58.000 -0.213 0.000 1.445 252 F CB -0.126 38.826 39.000 -0.081 0.000 1.081 252 F HN 0.505 nan 8.300 nan 0.000 0.558 253 D N 0.083 120.570 120.400 0.145 0.000 2.396 253 D HA 0.358 4.997 4.640 -0.002 0.000 0.225 253 D C 1.275 177.629 176.300 0.089 0.000 1.121 253 D CA 0.168 54.245 54.000 0.129 0.000 0.853 253 D CB 1.407 42.335 40.800 0.213 0.000 1.043 253 D HN 0.073 nan 8.370 nan 0.000 0.500 254 A N 3.420 126.262 122.820 0.035 0.000 1.985 254 A HA -0.273 4.046 4.320 -0.002 0.000 0.223 254 A C 2.069 179.655 177.584 0.002 0.000 1.189 254 A CA 2.304 54.362 52.037 0.035 0.000 0.658 254 A CB -0.795 18.210 19.000 0.008 0.000 0.820 254 A HN 0.645 nan 8.150 nan 0.000 0.464 255 T N -1.454 113.029 114.554 -0.117 0.000 2.803 255 T HA -0.108 4.241 4.350 -0.002 0.000 0.269 255 T C 0.934 175.347 174.700 -0.480 0.000 1.052 255 T CA 1.635 63.516 62.100 -0.364 0.000 1.136 255 T CB -0.367 68.141 68.868 -0.600 0.000 0.864 255 T HN 0.534 nan 8.240 nan 0.000 0.467 256 F N -0.697 119.321 119.950 0.113 0.000 2.654 256 F HA 0.318 4.843 4.527 -0.003 0.000 0.303 256 F C 0.630 176.530 175.800 0.168 0.000 1.099 256 F CA -0.909 57.207 58.000 0.193 0.000 1.270 256 F CB 0.206 39.318 39.000 0.187 0.000 1.024 256 F HN 0.119 nan 8.300 nan 0.000 0.548 257 H N 0.559 119.694 119.070 0.109 0.000 2.487 257 H HA 0.587 5.142 4.556 -0.002 0.000 0.333 257 H C 0.634 175.966 175.328 0.006 0.000 1.114 257 H CA -0.337 55.715 56.048 0.007 0.000 1.310 257 H CB 1.386 31.106 29.762 -0.070 0.000 1.462 257 H HN 0.182 nan 8.280 nan 0.000 0.516 258 A N 3.067 125.401 122.820 -0.810 0.000 2.930 258 A HA -0.171 4.148 4.320 -0.002 0.000 0.273 258 A C -0.224 177.216 177.584 -0.240 0.000 1.435 258 A CA 0.742 52.445 52.037 -0.558 0.000 0.780 258 A CB -2.120 16.569 19.000 -0.519 0.000 1.034 258 A HN 0.549 nan 8.150 nan 0.000 0.562 259 K N 0.094 120.349 120.400 -0.241 0.000 2.095 259 K HA 0.692 5.011 4.320 -0.002 0.000 0.252 259 K C 0.313 176.836 176.600 -0.128 0.000 0.977 259 K CA -0.438 55.769 56.287 -0.134 0.000 0.900 259 K CB 0.971 33.452 32.500 -0.031 0.000 1.060 259 K HN 0.372 nan 8.250 nan 0.000 0.449 260 K N 1.102 121.521 120.400 0.031 0.000 2.313 260 K HA 0.409 4.728 4.320 -0.002 0.000 0.235 260 K C -0.620 176.116 176.600 0.228 0.000 1.035 260 K CA -0.761 55.590 56.287 0.108 0.000 0.868 260 K CB 1.648 34.185 32.500 0.062 0.000 1.232 260 K HN 0.541 nan 8.250 nan 0.000 0.459 261 Q N 0.779 120.743 119.800 0.274 0.000 2.320 261 Q HA 0.474 4.813 4.340 -0.002 0.000 0.272 261 Q C -1.821 174.280 176.000 0.168 0.000 1.023 261 Q CA -0.716 55.257 55.803 0.282 0.000 0.855 261 Q CB 2.046 31.082 28.738 0.497 0.000 1.367 261 Q HN 0.491 nan 8.270 nan 0.000 0.406 262 I N 4.791 125.397 120.570 0.061 0.000 2.465 262 I HA 0.560 4.729 4.170 -0.002 0.000 0.291 262 I C -2.665 173.466 176.117 0.024 0.000 1.014 262 I CA -2.285 59.040 61.300 0.041 0.000 1.093 262 I CB 1.993 39.983 38.000 -0.018 0.000 1.267 262 I HN 0.499 nan 8.210 nan 0.000 0.431 263 P HA 0.275 nan 4.420 nan 0.000 0.276 263 P C -1.418 175.888 177.300 0.010 0.000 1.261 263 P CA -0.553 62.538 63.100 -0.015 0.000 0.800 263 P CB 0.723 32.477 31.700 0.091 0.000 1.066 264 C N 2.488 121.795 119.300 0.011 0.000 2.407 264 C HA 0.529 4.988 4.460 -0.002 0.000 0.328 264 C C -0.376 174.717 174.990 0.172 0.000 1.137 264 C CA -0.673 58.386 59.018 0.069 0.000 1.390 264 C CB -1.519 26.226 27.740 0.009 0.000 1.989 264 C HN 0.404 nan 8.230 nan 0.000 0.432 265 I N 6.221 126.874 120.570 0.138 0.000 2.396 265 I HA 0.315 4.484 4.170 -0.002 0.000 0.289 265 I C -0.139 176.091 176.117 0.188 0.000 1.056 265 I CA 0.080 61.471 61.300 0.150 0.000 1.365 265 I CB 1.005 39.048 38.000 0.072 0.000 1.407 265 I HN 0.303 nan 8.210 nan 0.000 0.509 266 V N 5.651 125.737 119.914 0.287 0.000 2.326 266 V HA 0.240 4.359 4.120 -0.002 0.000 0.281 266 V C 0.026 176.319 176.094 0.332 0.000 1.015 266 V CA -0.306 62.179 62.300 0.309 0.000 0.823 266 V CB 1.391 33.459 31.823 0.409 0.000 1.009 266 V HN 0.775 nan 8.190 nan 0.000 0.436 267 S N 4.973 120.811 115.700 0.229 0.000 2.449 267 S HA 0.680 5.149 4.470 -0.002 0.000 0.310 267 S C 0.040 174.765 174.600 0.209 0.000 1.096 267 S CA -0.556 57.769 58.200 0.208 0.000 1.095 267 S CB 1.067 64.346 63.200 0.133 0.000 1.007 267 S HN 0.660 nan 8.310 nan 0.000 0.474 268 M N 5.048 124.797 119.600 0.248 0.000 2.685 268 M HA 0.407 4.886 4.480 -0.002 0.000 0.355 268 M C -0.659 175.772 176.300 0.218 0.000 1.197 268 M CA 0.099 55.539 55.300 0.233 0.000 0.947 268 M CB 0.414 33.195 32.600 0.300 0.000 1.346 268 M HN 0.458 nan 8.290 nan 0.000 0.516 269 L N -0.004 121.338 121.223 0.198 0.000 2.452 269 L HA 0.268 4.607 4.340 -0.002 0.000 0.267 269 L C 1.316 178.280 176.870 0.157 0.000 1.188 269 L CA -0.019 54.957 54.840 0.227 0.000 0.821 269 L CB 0.824 43.032 42.059 0.248 0.000 1.102 269 L HN 0.389 nan 8.230 nan 0.000 0.470 270 T N -2.385 112.256 114.554 0.145 0.000 3.054 270 T HA 0.285 4.634 4.350 -0.002 0.000 0.255 270 T C 0.337 174.938 174.700 -0.165 0.000 1.035 270 T CA -0.218 61.888 62.100 0.011 0.000 0.941 270 T CB 0.199 69.087 68.868 0.034 0.000 1.026 270 T HN 0.516 nan 8.240 nan 0.000 0.533 271 K N 0.553 120.745 120.400 -0.348 0.000 2.522 271 K HA 0.453 4.773 4.320 -0.002 0.000 0.275 271 K C -1.153 175.238 176.600 -0.348 0.000 1.006 271 K CA -0.900 55.069 56.287 -0.531 0.000 0.890 271 K CB 2.114 33.981 32.500 -1.055 0.000 1.475 271 K HN 0.099 nan 8.250 nan 0.000 0.441 272 E N 1.077 121.125 120.200 -0.253 0.000 2.390 272 E HA 0.190 4.539 4.350 -0.002 0.000 0.261 272 E C -0.877 175.610 176.600 -0.189 0.000 1.076 272 E CA -0.177 56.090 56.400 -0.223 0.000 0.905 272 E CB 0.828 30.419 29.700 -0.183 0.000 0.984 272 E HN 0.191 nan 8.360 nan 0.000 0.427 273 L N 3.950 124.967 121.223 -0.344 0.000 2.343 273 L HA 0.383 4.722 4.340 -0.002 0.000 0.278 273 L C -1.636 174.775 176.870 -0.765 0.000 0.996 273 L CA -0.676 53.968 54.840 -0.326 0.000 0.831 273 L CB 0.509 42.442 42.059 -0.210 0.000 1.232 273 L HN 0.596 nan 8.230 nan 0.000 0.413 274 Y N 3.412 123.466 120.300 -0.410 0.000 2.429 274 Y HA 0.327 4.876 4.550 -0.001 0.000 0.342 274 Y C 0.049 175.577 175.900 -0.620 0.000 1.004 274 Y CA -0.508 57.231 58.100 -0.602 0.000 1.075 274 Y CB 1.551 39.519 38.460 -0.820 0.000 1.214 274 Y HN 0.392 nan 8.280 nan 0.000 0.455 275 F N 2.930 122.830 119.950 -0.083 0.000 2.757 275 F HA 0.179 4.705 4.527 -0.002 0.000 0.292 275 F C -0.448 175.464 175.800 0.187 0.000 1.204 275 F CA -0.845 57.190 58.000 0.058 0.000 1.417 275 F CB -1.016 38.042 39.000 0.097 0.000 1.001 275 F HN 0.450 nan 8.300 nan 0.000 0.508 276 Y N -3.045 117.447 120.300 0.319 0.000 2.958 276 Y HA 0.645 5.194 4.550 -0.002 0.000 0.315 276 Y C -0.615 175.475 175.900 0.316 0.000 1.541 276 Y CA -2.067 56.194 58.100 0.269 0.000 1.087 276 Y CB 1.011 39.553 38.460 0.136 0.000 1.593 276 Y HN -0.028 nan 8.280 nan 0.000 0.446 277 H N 0.000 119.321 119.070 0.418 0.000 2.539 277 H HA 0.000 4.555 4.556 -0.002 0.000 0.296 277 H CA 0.000 56.186 56.048 0.230 0.000 1.023 277 H CB 0.000 29.822 29.762 0.099 0.000 1.292 277 H HN 0.000 nan 8.280 nan 0.000 0.496