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 1ihx_1_A DATA FIRST_RESID 1 DATA SEQUENCE SKIGINGFGR IGRLVLRTAL EMGXAQVVAV NDPFIALEYM VYMFKYDSTH DATA SEQUENCE GMFKGEVKVE DGALVVDGKK ITVFNEMKPE NIPWSKAGAE YIVESTGVFT DATA SEQUENCE TIEKASAHFK GGAKKVIISA PSADAPMFVC GVNLEKYSKD MKVVSNASCT DATA SEQUENCE TNCLAPVAKV LHENFEIVEG LMTTVHAVTA TQKTVDGPSA KDWRGGRGAA DATA SEQUENCE QNIIPSSTGA AKAVGKVIPE LDGKLTGMAF RVPTPNVSVV DLTVRLGKEC DATA SEQUENCE SYDDIKAAMK TASEGPLQGV LGYTEDDVVS CDFTGDNRSS IFDAKAGIQL DATA SEQUENCE SKTFVKVVSW YDNEFGYSQR VIDLIKHMQK VDSA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.540 174.600 -0.101 0.000 1.055 1 S CA 0.000 58.114 58.200 -0.143 0.000 1.107 1 S CB 0.000 63.134 63.200 -0.110 0.000 0.593 2 K N 1.623 122.003 120.400 -0.035 0.000 3.602 2 K HA -0.179 4.140 4.320 -0.003 0.000 0.274 2 K C -0.657 175.954 176.600 0.017 0.000 0.864 2 K CA 0.635 56.929 56.287 0.012 0.000 0.682 2 K CB -1.551 30.982 32.500 0.055 0.000 1.576 2 K HN 0.490 nan 8.250 nan 0.000 0.447 3 I N 0.390 120.949 120.570 -0.019 0.000 2.472 3 I HA 0.253 4.421 4.170 -0.003 0.000 0.290 3 I C 1.154 177.230 176.117 -0.069 0.000 1.016 3 I CA -0.178 61.097 61.300 -0.040 0.000 1.348 3 I CB 1.459 39.429 38.000 -0.049 0.000 1.417 3 I HN 0.307 nan 8.210 nan 0.000 0.521 4 G N 6.180 114.869 108.800 -0.186 0.000 2.524 4 G HA2 0.774 4.732 3.960 -0.003 0.000 0.310 4 G HA3 0.774 4.732 3.960 -0.003 0.000 0.310 4 G C -1.097 173.673 174.900 -0.216 0.000 1.279 4 G CA -0.471 44.478 45.100 -0.253 0.000 0.974 4 G HN 0.455 nan 8.290 nan 0.000 0.484 5 I N 1.123 121.717 120.570 0.040 0.000 2.465 5 I HA 0.276 4.445 4.170 -0.003 0.000 0.291 5 I C -0.784 175.527 176.117 0.323 0.000 1.014 5 I CA -0.926 60.451 61.300 0.128 0.000 1.093 5 I CB 2.467 40.576 38.000 0.181 0.000 1.267 5 I HN 0.366 nan 8.210 nan 0.000 0.431 6 N N 4.560 123.433 118.700 0.289 0.000 2.476 6 N HA 0.633 5.371 4.740 -0.003 0.000 0.257 6 N C -0.399 175.310 175.510 0.331 0.000 0.970 6 N CA 0.017 53.310 53.050 0.404 0.000 0.938 6 N CB 1.331 40.104 38.487 0.476 0.000 1.144 6 N HN 0.868 nan 8.380 nan 0.000 0.500 7 G N 2.988 111.985 108.800 0.328 0.000 3.035 7 G HA2 -0.189 3.769 3.960 -0.003 0.000 0.674 7 G HA3 -0.189 3.769 3.960 -0.003 0.000 0.674 7 G C -0.644 174.452 174.900 0.327 0.000 1.159 7 G CA -0.809 44.475 45.100 0.306 0.000 1.098 7 G HN 0.489 nan 8.290 nan 0.000 0.473 8 F N 3.474 123.504 119.950 0.134 0.000 2.833 8 F HA 0.471 4.997 4.527 -0.003 0.000 0.327 8 F C 1.344 177.202 175.800 0.097 0.000 1.184 8 F CA 0.055 58.115 58.000 0.100 0.000 1.328 8 F CB -0.225 38.818 39.000 0.071 0.000 1.440 8 F HN 0.610 nan 8.300 nan 0.000 0.569 9 G N 0.880 109.717 108.800 0.062 0.000 2.531 9 G HA2 0.118 4.076 3.960 -0.003 0.000 0.253 9 G HA3 0.118 4.076 3.960 -0.003 0.000 0.253 9 G C 1.144 176.002 174.900 -0.070 0.000 1.439 9 G CA -0.506 44.602 45.100 0.015 0.000 1.056 9 G HN 0.254 nan 8.290 nan 0.000 0.555 10 R N -0.898 119.596 120.500 -0.010 0.000 2.083 10 R HA -0.072 4.266 4.340 -0.003 0.000 0.237 10 R C 2.360 178.665 176.300 0.008 0.000 1.137 10 R CA 0.928 57.028 56.100 0.000 0.000 0.951 10 R CB -0.611 29.717 30.300 0.048 0.000 0.851 10 R HN 0.354 nan 8.270 nan 0.000 0.434 11 I N 0.596 121.192 120.570 0.045 0.000 2.202 11 I HA -0.103 4.065 4.170 -0.003 0.000 0.242 11 I C 2.573 178.711 176.117 0.036 0.000 1.091 11 I CA 1.517 62.865 61.300 0.081 0.000 1.368 11 I CB -1.734 36.352 38.000 0.144 0.000 1.058 11 I HN 0.248 nan 8.210 nan 0.000 0.410 12 G N 0.781 109.592 108.800 0.019 0.000 2.440 12 G HA2 -0.253 3.705 3.960 -0.003 0.000 0.218 12 G HA3 -0.253 3.705 3.960 -0.003 0.000 0.218 12 G C 1.924 176.751 174.900 -0.122 0.000 1.154 12 G CA 0.442 45.551 45.100 0.015 0.000 0.767 12 G HN 0.326 nan 8.290 nan 0.000 0.552 13 R N -0.539 119.751 120.500 -0.351 0.000 2.090 13 R HA 0.217 4.556 4.340 -0.003 0.000 0.228 13 R C 2.587 178.850 176.300 -0.062 0.000 1.110 13 R CA 0.397 56.242 56.100 -0.425 0.000 0.973 13 R CB -0.314 29.662 30.300 -0.540 0.000 0.869 13 R HN 0.314 nan 8.270 nan 0.000 0.440 14 L N 0.240 121.431 121.223 -0.053 0.000 2.156 14 L HA -0.127 4.212 4.340 -0.003 0.000 0.208 14 L C 2.227 179.070 176.870 -0.045 0.000 1.095 14 L CA 0.779 55.599 54.840 -0.033 0.000 0.770 14 L CB -0.176 41.861 42.059 -0.037 0.000 0.914 14 L HN 0.039 nan 8.230 nan 0.000 0.439 15 V N -0.026 119.873 119.914 -0.024 0.000 2.407 15 V HA -0.308 3.810 4.120 -0.003 0.000 0.248 15 V C 2.320 178.422 176.094 0.013 0.000 1.055 15 V CA 1.482 63.766 62.300 -0.028 0.000 1.049 15 V CB -0.213 31.608 31.823 -0.005 0.000 0.662 15 V HN 0.374 nan 8.190 nan 0.000 0.455 16 L N -0.445 120.822 121.223 0.075 0.000 2.027 16 L HA -0.176 4.163 4.340 -0.003 0.000 0.206 16 L C 2.891 179.865 176.870 0.174 0.000 1.074 16 L CA 1.753 56.661 54.840 0.114 0.000 0.745 16 L CB -0.315 41.833 42.059 0.148 0.000 0.898 16 L HN 0.266 nan 8.230 nan 0.000 0.433 17 R N -1.015 119.644 120.500 0.265 0.000 2.083 17 R HA -0.169 4.170 4.340 -0.003 0.000 0.237 17 R C 2.091 178.482 176.300 0.153 0.000 1.137 17 R CA 2.078 58.340 56.100 0.271 0.000 0.951 17 R CB -0.669 29.735 30.300 0.173 0.000 0.851 17 R HN 0.388 nan 8.270 nan 0.000 0.434 18 T N 0.937 115.502 114.554 0.019 0.000 2.720 18 T HA -0.174 4.175 4.350 -0.003 0.000 0.268 18 T C 1.923 176.615 174.700 -0.013 0.000 1.037 18 T CA 1.460 63.522 62.100 -0.063 0.000 1.144 18 T CB -0.292 68.463 68.868 -0.187 0.000 0.864 18 T HN 0.407 nan 8.240 nan 0.000 0.444 19 A N 1.375 124.196 122.820 0.003 0.000 1.883 19 A HA -0.055 4.264 4.320 -0.003 0.000 0.217 19 A C 2.307 179.912 177.584 0.036 0.000 1.186 19 A CA 1.393 53.432 52.037 0.003 0.000 0.624 19 A CB -0.939 18.062 19.000 0.001 0.000 0.822 19 A HN 0.499 nan 8.150 nan 0.000 0.444 20 L N -1.020 120.256 121.223 0.090 0.000 2.083 20 L HA -0.216 4.122 4.340 -0.003 0.000 0.209 20 L C 2.605 179.541 176.870 0.110 0.000 1.083 20 L CA 1.651 56.569 54.840 0.128 0.000 0.752 20 L CB -0.570 41.638 42.059 0.249 0.000 0.899 20 L HN 0.501 nan 8.230 nan 0.000 0.433 21 E N 0.169 120.430 120.200 0.101 0.000 2.001 21 E HA -0.192 4.157 4.350 -0.003 0.000 0.193 21 E C 2.113 178.735 176.600 0.036 0.000 0.994 21 E CA 1.242 57.684 56.400 0.071 0.000 0.815 21 E CB -0.118 29.620 29.700 0.063 0.000 0.770 21 E HN 0.384 nan 8.360 nan 0.000 0.453 22 M N 0.625 120.233 119.600 0.013 0.000 2.763 22 M HA 0.007 4.486 4.480 -0.003 0.000 0.244 22 M C 0.806 177.102 176.300 -0.007 0.000 1.065 22 M CA 0.623 55.920 55.300 -0.006 0.000 1.070 22 M CB -0.555 32.027 32.600 -0.030 0.000 1.494 22 M HN 0.258 nan 8.290 nan 0.000 0.546 26 Q N 1.190 120.968 119.800 -0.038 0.000 2.348 26 Q HA 0.615 4.953 4.340 -0.003 0.000 0.265 26 Q C -1.750 174.234 176.000 -0.026 0.000 0.998 26 Q CA -0.484 55.303 55.803 -0.026 0.000 0.831 26 Q CB 1.530 30.254 28.738 -0.025 0.000 1.251 26 Q HN 0.665 nan 8.270 nan 0.000 0.456 27 V N 5.410 125.311 119.914 -0.022 0.000 2.370 27 V HA 0.154 4.273 4.120 -0.003 0.000 0.279 27 V C 0.852 176.936 176.094 -0.017 0.000 1.029 27 V CA -0.237 62.051 62.300 -0.019 0.000 0.870 27 V CB 1.339 33.150 31.823 -0.020 0.000 0.984 27 V HN 0.816 nan 8.190 nan 0.000 0.451 28 V N 2.053 121.971 119.914 0.007 0.000 3.523 28 V HA 0.754 4.873 4.120 -0.003 0.000 0.255 28 V C 0.575 176.685 176.094 0.027 0.000 1.226 28 V CA 0.773 63.083 62.300 0.016 0.000 1.092 28 V CB 0.304 32.154 31.823 0.044 0.000 0.817 28 V HN 0.874 nan 8.190 nan 0.000 0.458 29 A N -0.564 122.309 122.820 0.088 0.000 2.594 29 A HA 0.838 5.156 4.320 -0.003 0.000 0.295 29 A C -1.289 176.416 177.584 0.202 0.000 1.071 29 A CA -0.410 51.700 52.037 0.123 0.000 0.685 29 A CB 2.259 21.476 19.000 0.362 0.000 1.285 29 A HN 0.408 nan 8.150 nan 0.000 0.405 30 V N 1.148 121.106 119.914 0.072 0.000 2.876 30 V HA 0.624 4.742 4.120 -0.003 0.000 0.312 30 V C -0.768 175.387 176.094 0.103 0.000 1.085 30 V CA -0.661 61.697 62.300 0.097 0.000 0.945 30 V CB 2.357 34.068 31.823 -0.187 0.000 1.017 30 V HN 0.992 nan 8.190 nan 0.000 0.428 31 N N 2.151 120.982 118.700 0.218 0.000 2.352 31 N HA 0.560 5.299 4.740 -0.003 0.000 0.291 31 N C -1.930 173.670 175.510 0.150 0.000 1.040 31 N CA -0.363 52.778 53.050 0.151 0.000 0.864 31 N CB 1.707 40.264 38.487 0.116 0.000 1.440 31 N HN 0.697 nan 8.380 nan 0.000 0.483 32 D N 3.672 124.118 120.400 0.077 0.000 2.591 32 D HA 0.206 4.844 4.640 -0.003 0.000 0.222 32 D C -2.326 173.967 176.300 -0.013 0.000 1.360 32 D CA -1.150 52.907 54.000 0.094 0.000 0.967 32 D CB 2.440 43.349 40.800 0.182 0.000 1.456 32 D HN 0.373 nan 8.370 nan 0.000 0.588 33 P HA 0.070 nan 4.420 nan 0.000 0.236 33 P C 1.059 178.130 177.300 -0.383 0.000 1.177 33 P CA 0.280 63.175 63.100 -0.343 0.000 0.773 33 P CB 0.104 31.479 31.700 -0.541 0.000 0.878 34 F N -0.412 119.605 119.950 0.112 0.000 2.749 34 F HA 0.298 4.823 4.527 -0.003 0.000 0.300 34 F C 1.339 177.234 175.800 0.158 0.000 1.103 34 F CA -0.149 57.924 58.000 0.121 0.000 1.342 34 F CB 0.241 39.313 39.000 0.120 0.000 1.098 34 F HN -0.296 nan 8.300 nan 0.000 0.586 35 I N 0.612 121.355 120.570 0.288 0.000 2.382 35 I HA 0.425 4.594 4.170 -0.003 0.000 0.286 35 I C 0.234 176.485 176.117 0.223 0.000 1.002 35 I CA -1.021 60.459 61.300 0.301 0.000 1.135 35 I CB 1.232 39.385 38.000 0.256 0.000 1.288 35 I HN -0.115 nan 8.210 nan 0.000 0.448 36 A N 4.930 127.908 122.820 0.264 0.000 2.448 36 A HA 0.129 4.447 4.320 -0.003 0.000 0.239 36 A C 1.030 178.709 177.584 0.157 0.000 1.080 36 A CA -0.224 51.917 52.037 0.172 0.000 0.779 36 A CB 0.347 19.439 19.000 0.153 0.000 1.026 36 A HN 0.804 nan 8.150 nan 0.000 0.499 37 L N 0.725 121.996 121.223 0.079 0.000 1.989 37 L HA -0.180 4.159 4.340 -0.003 0.000 0.211 37 L C 2.608 179.533 176.870 0.090 0.000 1.071 37 L CA 2.829 57.692 54.840 0.038 0.000 0.749 37 L CB -0.687 41.370 42.059 -0.002 0.000 0.890 37 L HN 0.907 nan 8.230 nan 0.000 0.431 38 E N -1.764 118.509 120.200 0.122 0.000 2.274 38 E HA -0.287 4.061 4.350 -0.003 0.000 0.194 38 E C 2.039 178.810 176.600 0.285 0.000 0.996 38 E CA 1.102 57.598 56.400 0.160 0.000 0.840 38 E CB -0.946 28.825 29.700 0.119 0.000 0.772 38 E HN 0.618 nan 8.360 nan 0.000 0.491 39 Y N 1.312 121.693 120.300 0.134 0.000 2.395 39 Y HA 0.145 4.693 4.550 -0.003 0.000 0.293 39 Y C 2.235 178.309 175.900 0.290 0.000 1.123 39 Y CA 0.771 58.989 58.100 0.197 0.000 1.227 39 Y CB -0.196 38.355 38.460 0.152 0.000 1.012 39 Y HN -0.082 nan 8.280 nan 0.000 0.552 40 M N -1.660 118.094 119.600 0.256 0.000 2.175 40 M HA -0.196 4.283 4.480 -0.003 0.000 0.264 40 M C 2.026 178.509 176.300 0.304 0.000 1.063 40 M CA 1.338 56.775 55.300 0.228 0.000 1.119 40 M CB -0.493 32.109 32.600 0.004 0.000 1.377 40 M HN 0.021 nan 8.290 nan 0.000 0.415 41 V N -0.382 119.682 119.914 0.250 0.000 2.287 41 V HA -0.308 3.811 4.120 -0.003 0.000 0.248 41 V C 2.162 178.456 176.094 0.334 0.000 1.053 41 V CA 2.122 64.579 62.300 0.263 0.000 1.027 41 V CB -0.880 31.070 31.823 0.213 0.000 0.646 41 V HN 0.447 nan 8.190 nan 0.000 0.447 42 Y N 0.128 120.591 120.300 0.271 0.000 2.145 42 Y HA -0.244 4.304 4.550 -0.003 0.000 0.286 42 Y C 2.449 178.517 175.900 0.281 0.000 1.145 42 Y CA 1.986 60.286 58.100 0.334 0.000 1.148 42 Y CB -0.183 38.514 38.460 0.395 0.000 0.981 42 Y HN 0.157 nan 8.280 nan 0.000 0.507 43 M N -1.400 118.308 119.600 0.180 0.000 2.394 43 M HA -0.108 4.370 4.480 -0.003 0.000 0.264 43 M C 1.763 178.067 176.300 0.006 0.000 1.073 43 M CA 1.316 56.614 55.300 -0.004 0.000 1.111 43 M CB -0.309 32.254 32.600 -0.062 0.000 1.401 43 M HN 0.417 nan 8.290 nan 0.000 0.448 44 F N 1.080 121.024 119.950 -0.011 0.000 2.270 44 F HA -0.030 4.495 4.527 -0.002 0.000 0.295 44 F C 2.290 178.016 175.800 -0.124 0.000 1.087 44 F CA 1.326 59.285 58.000 -0.068 0.000 1.365 44 F CB -0.116 38.913 39.000 0.048 0.000 1.056 44 F HN -0.093 nan 8.300 nan 0.000 0.506 45 K N -0.515 119.769 120.400 -0.193 0.000 2.001 45 K HA -0.143 4.176 4.320 -0.003 0.000 0.208 45 K C -0.273 176.035 176.600 -0.488 0.000 1.048 45 K CA 1.145 57.218 56.287 -0.357 0.000 0.932 45 K CB -0.365 31.921 32.500 -0.358 0.000 0.715 45 K HN 0.232 nan 8.250 nan 0.000 0.437 46 Y N 0.911 121.059 120.300 -0.252 0.000 2.326 46 Y HA 0.225 4.774 4.550 -0.003 0.000 0.337 46 Y C -0.528 175.242 175.900 -0.216 0.000 1.023 46 Y CA -0.909 57.042 58.100 -0.249 0.000 1.143 46 Y CB 1.335 39.570 38.460 -0.375 0.000 1.183 46 Y HN 0.040 nan 8.280 nan 0.000 0.485 47 D N 1.418 121.827 120.400 0.014 0.000 2.686 47 D HA 0.169 4.808 4.640 -0.003 0.000 0.249 47 D C 0.036 176.339 176.300 0.005 0.000 1.260 47 D CA -0.213 53.789 54.000 0.003 0.000 0.910 47 D CB 1.925 42.735 40.800 0.016 0.000 1.323 47 D HN 0.528 nan 8.370 nan 0.000 0.561 48 S N 1.796 117.494 115.700 -0.004 0.000 2.419 48 S HA -0.107 4.362 4.470 -0.003 0.000 0.235 48 S C 1.594 176.145 174.600 -0.081 0.000 1.019 48 S CA 1.355 59.541 58.200 -0.025 0.000 0.982 48 S CB 0.232 63.423 63.200 -0.015 0.000 0.789 48 S HN 0.598 nan 8.310 nan 0.000 0.490 49 T N -0.066 114.403 114.554 -0.142 0.000 3.021 49 T HA 0.088 4.437 4.350 -0.003 0.000 0.245 49 T C 1.049 175.453 174.700 -0.493 0.000 1.028 49 T CA 0.451 62.352 62.100 -0.332 0.000 1.139 49 T CB -0.078 68.518 68.868 -0.453 0.000 0.884 49 T HN 0.420 nan 8.240 nan 0.000 0.457 50 H N 0.756 119.794 119.070 -0.055 0.000 2.520 50 H HA 0.443 4.998 4.556 -0.002 0.000 0.284 50 H C 1.468 176.757 175.328 -0.064 0.000 1.037 50 H CA 0.380 56.377 56.048 -0.086 0.000 1.168 50 H CB -0.231 29.514 29.762 -0.029 0.000 1.497 50 H HN 0.495 nan 8.280 nan 0.000 0.547 51 G N 1.440 110.231 108.800 -0.014 0.000 2.877 51 G HA2 -0.290 3.668 3.960 -0.003 0.000 0.279 51 G HA3 -0.290 3.668 3.960 -0.003 0.000 0.279 51 G C 0.105 174.999 174.900 -0.010 0.000 1.431 51 G CA -0.568 44.525 45.100 -0.011 0.000 0.883 51 G HN 0.127 nan 8.290 nan 0.000 0.547 52 M N -0.165 119.421 119.600 -0.022 0.000 2.260 52 M HA 0.178 4.656 4.480 -0.003 0.000 0.348 52 M C 0.523 176.767 176.300 -0.094 0.000 1.342 52 M CA -0.020 55.234 55.300 -0.077 0.000 1.040 52 M CB -0.181 32.384 32.600 -0.059 0.000 1.810 52 M HN 0.485 nan 8.290 nan 0.000 0.453 53 F N 5.252 125.035 119.950 -0.279 0.000 2.466 53 F HA 0.161 4.687 4.527 -0.003 0.000 0.363 53 F C 0.144 175.854 175.800 -0.150 0.000 1.109 53 F CA -0.401 57.447 58.000 -0.253 0.000 1.161 53 F CB 0.232 38.972 39.000 -0.434 0.000 1.117 53 F HN 0.409 nan 8.300 nan 0.000 0.539 54 K N 5.874 125.828 120.400 -0.743 0.000 2.278 54 K HA 0.573 4.892 4.320 -0.003 0.000 0.289 54 K C 0.182 176.313 176.600 -0.781 0.000 1.080 54 K CA 0.055 56.008 56.287 -0.556 0.000 0.934 54 K CB 0.290 32.575 32.500 -0.359 0.000 1.093 54 K HN 0.919 nan 8.250 nan 0.000 0.459 55 G N 1.574 110.129 108.800 -0.408 0.000 2.352 55 G HA2 -0.055 3.904 3.960 -0.003 0.000 0.302 55 G HA3 -0.055 3.904 3.960 -0.003 0.000 0.302 55 G C -1.766 173.235 174.900 0.167 0.000 1.370 55 G CA -0.988 44.029 45.100 -0.138 0.000 0.918 55 G HN 0.487 nan 8.290 nan 0.000 0.610 56 E N -0.745 119.585 120.200 0.217 0.000 2.283 56 E HA 0.586 4.934 4.350 -0.003 0.000 0.278 56 E C -0.767 175.991 176.600 0.263 0.000 1.027 56 E CA -0.593 55.927 56.400 0.199 0.000 0.843 56 E CB 1.545 31.316 29.700 0.119 0.000 1.062 56 E HN 0.406 nan 8.360 nan 0.000 0.401 57 V N 5.303 125.344 119.914 0.212 0.000 2.623 57 V HA 0.432 4.550 4.120 -0.003 0.000 0.304 57 V C -0.789 175.372 176.094 0.113 0.000 1.054 57 V CA -0.718 61.685 62.300 0.171 0.000 0.882 57 V CB 1.599 33.565 31.823 0.238 0.000 1.002 57 V HN 0.764 nan 8.190 nan 0.000 0.424 58 K N 2.841 123.280 120.400 0.064 0.000 2.575 58 K HA 0.765 5.083 4.320 -0.003 0.000 0.279 58 K C -1.872 174.738 176.600 0.017 0.000 0.969 58 K CA -0.920 55.399 56.287 0.053 0.000 0.868 58 K CB 2.220 34.752 32.500 0.053 0.000 1.457 58 K HN 0.197 nan 8.250 nan 0.000 0.426 59 V N 1.165 121.092 119.914 0.022 0.000 2.498 59 V HA 0.313 4.431 4.120 -0.003 0.000 0.279 59 V C -0.427 175.665 176.094 -0.003 0.000 1.048 59 V CA 0.043 62.342 62.300 -0.001 0.000 0.967 59 V CB 0.939 32.770 31.823 0.013 0.000 0.988 59 V HN 0.897 nan 8.190 nan 0.000 0.473 60 E N 3.782 123.969 120.200 -0.022 0.000 2.448 60 E HA 0.237 4.585 4.350 -0.003 0.000 0.288 60 E C -1.184 175.399 176.600 -0.029 0.000 0.936 60 E CA -0.471 55.919 56.400 -0.017 0.000 0.809 60 E CB 0.644 30.336 29.700 -0.012 0.000 1.408 60 E HN 0.781 nan 8.360 nan 0.000 0.393 61 D N 3.463 123.849 120.400 -0.023 0.000 2.739 61 D HA -0.173 4.466 4.640 -0.003 0.000 0.240 61 D C 0.702 176.976 176.300 -0.043 0.000 1.114 61 D CA 1.507 55.490 54.000 -0.027 0.000 0.695 61 D CB -1.250 39.534 40.800 -0.026 0.000 1.078 61 D HN 1.026 nan 8.370 nan 0.000 0.434 62 G N -1.299 107.474 108.800 -0.045 0.000 2.189 62 G HA2 -0.124 3.834 3.960 -0.003 0.000 0.267 62 G HA3 -0.124 3.834 3.960 -0.003 0.000 0.267 62 G C 0.422 175.260 174.900 -0.103 0.000 0.975 62 G CA 0.994 46.055 45.100 -0.064 0.000 0.644 62 G HN 1.223 nan 8.290 nan 0.000 0.537 63 A N -0.989 121.771 122.820 -0.099 0.000 2.350 63 A HA 0.894 5.212 4.320 -0.003 0.000 0.318 63 A C -0.498 177.013 177.584 -0.122 0.000 1.132 63 A CA -0.598 51.359 52.037 -0.134 0.000 0.811 63 A CB 1.635 20.561 19.000 -0.122 0.000 1.313 63 A HN 1.200 nan 8.150 nan 0.000 0.454 64 L N 1.214 122.340 121.223 -0.161 0.000 2.282 64 L HA 0.604 4.943 4.340 -0.003 0.000 0.288 64 L C -0.862 175.925 176.870 -0.138 0.000 1.033 64 L CA -0.092 54.650 54.840 -0.163 0.000 0.807 64 L CB 1.517 43.419 42.059 -0.261 0.000 1.209 64 L HN 0.370 nan 8.230 nan 0.000 0.423 65 V N 5.931 125.791 119.914 -0.090 0.000 2.378 65 V HA 0.489 4.607 4.120 -0.003 0.000 0.288 65 V C -0.483 175.588 176.094 -0.037 0.000 1.016 65 V CA -0.707 61.559 62.300 -0.058 0.000 0.840 65 V CB 1.601 33.411 31.823 -0.022 0.000 0.994 65 V HN 0.460 nan 8.190 nan 0.000 0.431 66 V N 3.832 123.718 119.914 -0.047 0.000 2.350 66 V HA 0.446 4.564 4.120 -0.003 0.000 0.285 66 V C -0.023 176.128 176.094 0.095 0.000 1.014 66 V CA -0.540 61.768 62.300 0.014 0.000 0.831 66 V CB 1.179 32.927 31.823 -0.126 0.000 1.000 66 V HN 0.962 nan 8.190 nan 0.000 0.433 67 D N 4.470 124.965 120.400 0.159 0.000 2.708 67 D HA -0.191 4.448 4.640 -0.003 0.000 0.236 67 D C 1.378 177.723 176.300 0.075 0.000 1.146 67 D CA 1.862 55.944 54.000 0.137 0.000 0.662 67 D CB -1.144 39.761 40.800 0.174 0.000 1.059 67 D HN 1.353 nan 8.370 nan 0.000 0.428 68 G N -0.846 107.985 108.800 0.053 0.000 2.304 68 G HA2 -0.407 3.551 3.960 -0.003 0.000 0.252 68 G HA3 -0.407 3.551 3.960 -0.003 0.000 0.252 68 G C 0.483 175.391 174.900 0.013 0.000 1.014 68 G CA 0.662 45.779 45.100 0.029 0.000 0.619 68 G HN 0.507 nan 8.290 nan 0.000 0.525 69 K N 1.209 121.616 120.400 0.012 0.000 2.339 69 K HA 0.393 4.711 4.320 -0.003 0.000 0.286 69 K C 0.451 177.030 176.600 -0.035 0.000 1.050 69 K CA -0.264 56.018 56.287 -0.009 0.000 0.956 69 K CB 0.700 33.197 32.500 -0.006 0.000 0.990 69 K HN 0.230 nan 8.250 nan 0.000 0.475 70 K N 4.698 125.075 120.400 -0.039 0.000 2.258 70 K HA 0.235 4.553 4.320 -0.003 0.000 0.284 70 K C -0.805 175.746 176.600 -0.081 0.000 1.051 70 K CA -0.293 55.958 56.287 -0.059 0.000 0.923 70 K CB 0.514 32.986 32.500 -0.046 0.000 1.046 70 K HN 0.521 nan 8.250 nan 0.000 0.474 71 I N 3.940 124.438 120.570 -0.121 0.000 2.411 71 I HA 0.104 4.273 4.170 -0.003 0.000 0.284 71 I C -0.038 175.957 176.117 -0.203 0.000 1.012 71 I CA -0.735 60.475 61.300 -0.150 0.000 1.119 71 I CB 2.000 39.885 38.000 -0.192 0.000 1.261 71 I HN 0.565 nan 8.210 nan 0.000 0.448 72 T N 5.546 119.968 114.554 -0.221 0.000 2.916 72 T HA 0.248 4.596 4.350 -0.003 0.000 0.303 72 T C 0.046 174.420 174.700 -0.543 0.000 1.025 72 T CA -0.114 61.757 62.100 -0.383 0.000 1.142 72 T CB 1.059 69.666 68.868 -0.435 0.000 0.947 72 T HN 0.206 nan 8.240 nan 0.000 0.544 73 V N 4.606 124.162 119.914 -0.596 0.000 2.448 73 V HA 0.529 4.648 4.120 -0.003 0.000 0.295 73 V C -0.568 175.188 176.094 -0.563 0.000 1.025 73 V CA -0.801 61.194 62.300 -0.507 0.000 0.859 73 V CB 0.864 32.499 31.823 -0.313 0.000 0.988 73 V HN 0.770 nan 8.190 nan 0.000 0.431 74 F N 2.506 122.371 119.950 -0.141 0.000 2.523 74 F HA 0.516 5.042 4.527 -0.003 0.000 0.329 74 F C 0.650 176.361 175.800 -0.148 0.000 1.061 74 F CA -0.745 57.154 58.000 -0.169 0.000 0.967 74 F CB 1.835 40.672 39.000 -0.271 0.000 1.218 74 F HN 0.418 nan 8.300 nan 0.000 0.480 75 N N 0.182 118.920 118.700 0.064 0.000 2.553 75 N HA 0.101 4.840 4.740 -0.003 0.000 0.298 75 N C -1.330 174.130 175.510 -0.083 0.000 1.596 75 N CA -0.310 52.722 53.050 -0.031 0.000 0.910 75 N CB 0.425 38.889 38.487 -0.040 0.000 1.336 75 N HN 0.342 nan 8.380 nan 0.000 0.497 76 E N 0.638 120.781 120.200 -0.096 0.000 2.289 76 E HA 0.051 4.400 4.350 -0.003 0.000 0.278 76 E C 0.736 177.259 176.600 -0.130 0.000 1.032 76 E CA -0.171 56.144 56.400 -0.142 0.000 0.854 76 E CB 1.505 31.073 29.700 -0.220 0.000 1.046 76 E HN 0.250 nan 8.360 nan 0.000 0.409 77 M N 2.533 122.059 119.600 -0.123 0.000 2.388 77 M HA -0.042 4.437 4.480 -0.003 0.000 0.265 77 M C -0.083 176.212 176.300 -0.008 0.000 1.088 77 M CA 1.436 56.686 55.300 -0.084 0.000 1.134 77 M CB 0.394 32.952 32.600 -0.071 0.000 1.384 77 M HN 0.130 nan 8.290 nan 0.000 0.447 78 K N -0.155 120.195 120.400 -0.084 0.000 2.307 78 K HA 0.302 4.621 4.320 -0.003 0.000 0.263 78 K C -2.195 174.239 176.600 -0.277 0.000 0.973 78 K CA -1.891 54.310 56.287 -0.143 0.000 0.846 78 K CB 1.361 33.792 32.500 -0.115 0.000 1.100 78 K HN -0.180 nan 8.250 nan 0.000 0.438 79 P HA -0.304 nan 4.420 nan 0.000 0.216 79 P C 1.002 178.052 177.300 -0.416 0.000 1.154 79 P CA 1.357 64.096 63.100 -0.601 0.000 0.865 79 P CB 0.231 31.240 31.700 -1.152 0.000 0.789 80 E N -0.761 119.237 120.200 -0.337 0.000 2.209 80 E HA -0.200 4.148 4.350 -0.003 0.000 0.196 80 E C 0.930 177.405 176.600 -0.208 0.000 0.993 80 E CA 1.253 57.522 56.400 -0.218 0.000 0.819 80 E CB -1.219 28.387 29.700 -0.158 0.000 0.745 80 E HN 0.326 nan 8.360 nan 0.000 0.477 81 N N 0.762 119.316 118.700 -0.243 0.000 2.398 81 N HA 0.150 4.888 4.740 -0.003 0.000 0.188 81 N C 0.237 175.513 175.510 -0.390 0.000 1.122 81 N CA 0.137 53.034 53.050 -0.256 0.000 0.866 81 N CB 0.415 38.779 38.487 -0.205 0.000 0.970 81 N HN 0.275 nan 8.380 nan 0.000 0.462 82 I N 2.180 122.438 120.570 -0.521 0.000 2.352 82 I HA 0.152 4.321 4.170 -0.003 0.000 0.290 82 I C -1.810 173.740 176.117 -0.945 0.000 1.036 82 I CA -1.811 58.940 61.300 -0.916 0.000 1.336 82 I CB 1.206 38.459 38.000 -1.246 0.000 1.407 82 I HN -0.341 nan 8.210 nan 0.000 0.497 83 P HA -0.017 nan 4.420 nan 0.000 0.262 83 P C 0.516 177.587 177.300 -0.381 0.000 1.647 83 P CA 0.202 62.911 63.100 -0.651 0.000 0.865 83 P CB -0.245 31.069 31.700 -0.643 0.000 1.834 84 W N 0.985 122.159 121.300 -0.209 0.000 2.290 84 W HA -0.323 4.335 4.660 -0.003 0.000 0.323 84 W C 2.613 179.148 176.519 0.028 0.000 1.260 84 W CA 1.416 58.744 57.345 -0.028 0.000 1.266 84 W CB -1.290 28.160 29.460 -0.015 0.000 1.149 84 W HN 0.184 nan 8.180 nan 0.000 0.482 85 S N 0.039 115.887 115.700 0.247 0.000 2.383 85 S HA -0.210 4.259 4.470 -0.003 0.000 0.229 85 S C 1.747 176.429 174.600 0.136 0.000 1.030 85 S CA 1.230 59.526 58.200 0.160 0.000 1.002 85 S CB -0.463 62.799 63.200 0.103 0.000 0.829 85 S HN 0.154 nan 8.310 nan 0.000 0.467 86 K N 2.098 122.567 120.400 0.116 0.000 2.020 86 K HA 0.035 4.353 4.320 -0.003 0.000 0.212 86 K C 2.374 179.083 176.600 0.183 0.000 1.050 86 K CA 1.629 57.990 56.287 0.124 0.000 0.929 86 K CB -0.997 31.572 32.500 0.116 0.000 0.714 86 K HN 0.556 nan 8.250 nan 0.000 0.443 87 A N -0.368 122.625 122.820 0.290 0.000 2.169 87 A HA 0.188 4.506 4.320 -0.003 0.000 0.212 87 A C 1.331 179.030 177.584 0.192 0.000 1.153 87 A CA 1.262 53.459 52.037 0.265 0.000 0.756 87 A CB -0.148 19.090 19.000 0.397 0.000 0.813 87 A HN 0.437 nan 8.150 nan 0.000 0.471 88 G N -1.971 106.941 108.800 0.187 0.000 2.132 88 G HA2 0.101 4.060 3.960 -0.003 0.000 0.234 88 G HA3 0.101 4.060 3.960 -0.003 0.000 0.234 88 G C 0.323 175.303 174.900 0.133 0.000 0.989 88 G CA 0.270 45.450 45.100 0.133 0.000 0.676 88 G HN 1.565 nan 8.290 nan 0.000 0.522 89 A N -0.389 122.546 122.820 0.191 0.000 2.409 89 A HA 0.727 5.045 4.320 -0.003 0.000 0.267 89 A C 0.926 178.517 177.584 0.010 0.000 1.127 89 A CA 0.856 52.951 52.037 0.097 0.000 0.795 89 A CB 0.406 19.487 19.000 0.135 0.000 1.061 89 A HN 0.479 nan 8.150 nan 0.000 0.502 90 E N 0.955 121.154 120.200 -0.003 0.000 2.354 90 E HA 0.075 4.423 4.350 -0.003 0.000 0.203 90 E C -0.910 175.591 176.600 -0.165 0.000 0.841 90 E CA 0.398 56.790 56.400 -0.014 0.000 1.046 90 E CB 0.282 30.069 29.700 0.145 0.000 1.040 90 E HN 0.758 nan 8.360 nan 0.000 0.504 91 Y N 1.570 121.759 120.300 -0.185 0.000 2.385 91 Y HA 0.234 4.783 4.550 -0.003 0.000 0.341 91 Y C -0.142 175.563 175.900 -0.325 0.000 0.965 91 Y CA -0.793 57.187 58.100 -0.201 0.000 1.180 91 Y CB 0.684 39.060 38.460 -0.139 0.000 1.139 91 Y HN -0.060 nan 8.280 nan 0.000 0.502 92 I N 4.949 125.290 120.570 -0.381 0.000 2.315 92 I HA 0.172 4.341 4.170 -0.003 0.000 0.291 92 I C -0.134 175.790 176.117 -0.322 0.000 1.006 92 I CA -0.878 60.085 61.300 -0.561 0.000 1.265 92 I CB 0.901 38.321 38.000 -0.968 0.000 1.387 92 I HN 0.191 nan 8.210 nan 0.000 0.475 93 V N 6.199 125.982 119.914 -0.218 0.000 2.389 93 V HA 0.109 4.227 4.120 -0.003 0.000 0.264 93 V C 0.546 176.613 176.094 -0.044 0.000 1.049 93 V CA -0.498 61.751 62.300 -0.085 0.000 0.932 93 V CB 0.900 32.704 31.823 -0.032 0.000 1.011 93 V HN 0.656 nan 8.190 nan 0.000 0.475 94 E N 4.371 124.569 120.200 -0.004 0.000 2.001 94 E HA 0.260 4.608 4.350 -0.003 0.000 0.279 94 E C 0.424 177.120 176.600 0.160 0.000 1.045 94 E CA -0.164 56.298 56.400 0.104 0.000 0.833 94 E CB 0.611 30.398 29.700 0.146 0.000 1.077 94 E HN 0.655 nan 8.360 nan 0.000 0.397 95 S N 1.562 117.372 115.700 0.183 0.000 2.668 95 S HA 0.076 4.545 4.470 -0.003 0.000 0.244 95 S C 0.855 175.562 174.600 0.178 0.000 1.140 95 S CA -0.026 58.277 58.200 0.172 0.000 1.134 95 S CB -0.041 63.252 63.200 0.154 0.000 0.954 95 S HN 0.451 nan 8.310 nan 0.000 0.490 96 T N -2.700 111.974 114.554 0.201 0.000 3.037 96 T HA 0.436 4.784 4.350 -0.003 0.000 0.252 96 T C 1.758 176.501 174.700 0.072 0.000 1.073 96 T CA 0.841 63.044 62.100 0.171 0.000 1.091 96 T CB -0.434 68.569 68.868 0.224 0.000 0.935 96 T HN 1.370 nan 8.240 nan 0.000 0.488 97 G N 0.253 109.088 108.800 0.059 0.000 2.159 97 G HA2 -0.261 3.698 3.960 -0.003 0.000 0.256 97 G HA3 -0.261 3.698 3.960 -0.003 0.000 0.256 97 G C 0.731 175.584 174.900 -0.078 0.000 0.977 97 G CA 0.330 45.436 45.100 0.010 0.000 0.652 97 G HN 0.613 nan 8.290 nan 0.000 0.531 98 V N -0.968 118.821 119.914 -0.210 0.000 3.048 98 V HA 0.371 4.489 4.120 -0.003 0.000 0.241 98 V C 0.779 176.532 176.094 -0.568 0.000 1.129 98 V CA 1.046 63.050 62.300 -0.494 0.000 1.128 98 V CB -0.024 31.291 31.823 -0.846 0.000 0.849 98 V HN 0.242 nan 8.190 nan 0.000 0.475 99 F N 1.420 121.425 119.950 0.091 0.000 2.461 99 F HA 0.324 4.849 4.527 -0.003 0.000 0.321 99 F C 1.449 177.302 175.800 0.089 0.000 1.203 99 F CA -0.233 57.815 58.000 0.081 0.000 1.238 99 F CB 0.033 39.084 39.000 0.085 0.000 1.528 99 F HN 0.033 nan 8.300 nan 0.000 0.554 100 T N -3.747 110.902 114.554 0.158 0.000 3.086 100 T HA 0.085 4.434 4.350 -0.003 0.000 0.250 100 T C 0.766 175.539 174.700 0.121 0.000 1.074 100 T CA 0.240 62.419 62.100 0.131 0.000 0.988 100 T CB -0.413 68.503 68.868 0.081 0.000 0.988 100 T HN 0.324 nan 8.240 nan 0.000 0.530 101 T N -0.939 113.692 114.554 0.127 0.000 2.943 101 T HA 0.601 4.950 4.350 -0.003 0.000 0.284 101 T C 1.406 176.179 174.700 0.123 0.000 1.015 101 T CA -0.985 61.179 62.100 0.107 0.000 1.042 101 T CB 1.130 70.051 68.868 0.089 0.000 1.055 101 T HN 0.055 nan 8.240 nan 0.000 0.500 102 I N 0.516 121.154 120.570 0.113 0.000 2.194 102 I HA -0.191 3.977 4.170 -0.003 0.000 0.246 102 I C 2.857 179.051 176.117 0.129 0.000 1.093 102 I CA 1.757 63.135 61.300 0.130 0.000 1.355 102 I CB -0.356 37.715 38.000 0.118 0.000 1.046 102 I HN 0.881 nan 8.210 nan 0.000 0.413 103 E N 1.615 121.878 120.200 0.105 0.000 2.031 103 E HA -0.257 4.092 4.350 -0.003 0.000 0.193 103 E C 2.188 178.841 176.600 0.089 0.000 0.994 103 E CA 1.467 57.923 56.400 0.093 0.000 0.800 103 E CB 0.057 29.803 29.700 0.076 0.000 0.752 103 E HN 0.434 nan 8.360 nan 0.000 0.447 104 K N -0.028 120.440 120.400 0.113 0.000 2.057 104 K HA -0.100 4.218 4.320 -0.003 0.000 0.207 104 K C 2.166 178.807 176.600 0.068 0.000 1.049 104 K CA 1.023 57.395 56.287 0.141 0.000 0.931 104 K CB -0.154 32.513 32.500 0.279 0.000 0.714 104 K HN 0.127 nan 8.250 nan 0.000 0.440 105 A N 1.030 123.916 122.820 0.111 0.000 2.019 105 A HA -0.115 4.203 4.320 -0.003 0.000 0.219 105 A C 2.072 179.604 177.584 -0.087 0.000 1.164 105 A CA 1.526 53.611 52.037 0.080 0.000 0.644 105 A CB -0.368 18.714 19.000 0.136 0.000 0.805 105 A HN 0.156 nan 8.150 nan 0.000 0.449 106 S N -0.082 115.606 115.700 -0.020 0.000 2.469 106 S HA 0.015 4.484 4.470 -0.003 0.000 0.238 106 S C 2.059 176.608 174.600 -0.085 0.000 0.998 106 S CA 0.778 58.993 58.200 0.026 0.000 0.957 106 S CB -0.326 63.056 63.200 0.305 0.000 0.764 106 S HN 0.789 nan 8.310 nan 0.000 0.514 107 A N 1.230 123.938 122.820 -0.187 0.000 2.076 107 A HA -0.177 4.142 4.320 -0.003 0.000 0.220 107 A C 1.711 179.130 177.584 -0.275 0.000 1.160 107 A CA 1.218 53.113 52.037 -0.237 0.000 0.653 107 A CB -0.669 18.109 19.000 -0.370 0.000 0.801 107 A HN 0.522 nan 8.150 nan 0.000 0.455 108 H N -1.588 117.319 119.070 -0.272 0.000 2.457 108 H HA -0.065 4.490 4.556 -0.003 0.000 0.294 108 H C 1.496 176.748 175.328 -0.125 0.000 1.064 108 H CA 1.294 57.237 56.048 -0.175 0.000 1.330 108 H CB -0.254 29.325 29.762 -0.306 0.000 1.395 108 H HN 0.602 nan 8.280 nan 0.000 0.541 109 F N 1.244 121.276 119.950 0.137 0.000 2.365 109 F HA -0.063 4.462 4.527 -0.003 0.000 0.300 109 F C 2.465 178.300 175.800 0.057 0.000 1.090 109 F CA 0.622 58.666 58.000 0.074 0.000 1.408 109 F CB -0.310 38.708 39.000 0.030 0.000 1.060 109 F HN 0.026 nan 8.300 nan 0.000 0.534 110 K N 0.474 120.975 120.400 0.168 0.000 2.063 110 K HA -0.120 4.198 4.320 -0.003 0.000 0.208 110 K C 2.238 178.874 176.600 0.061 0.000 1.048 110 K CA 1.518 57.851 56.287 0.077 0.000 0.928 110 K CB -0.654 31.843 32.500 -0.004 0.000 0.713 110 K HN 0.300 nan 8.250 nan 0.000 0.442 111 G N -1.570 107.281 108.800 0.085 0.000 2.920 111 G HA2 0.163 4.122 3.960 -0.003 0.000 0.208 111 G HA3 0.163 4.122 3.960 -0.003 0.000 0.208 111 G C 0.788 175.779 174.900 0.152 0.000 1.159 111 G CA 0.408 45.543 45.100 0.058 0.000 0.784 111 G HN 0.556 nan 8.290 nan 0.000 0.535 112 G N -1.417 107.498 108.800 0.191 0.000 2.211 112 G HA2 0.164 4.123 3.960 -0.003 0.000 0.201 112 G HA3 0.164 4.123 3.960 -0.003 0.000 0.201 112 G C 0.599 175.608 174.900 0.182 0.000 0.997 112 G CA 0.137 45.340 45.100 0.172 0.000 0.652 112 G HN 1.226 nan 8.290 nan 0.000 0.500 113 A N 0.245 123.189 122.820 0.208 0.000 2.466 113 A HA 0.604 4.923 4.320 -0.003 0.000 0.238 113 A C 1.297 178.980 177.584 0.165 0.000 1.074 113 A CA 1.252 53.313 52.037 0.040 0.000 0.774 113 A CB 0.316 19.205 19.000 -0.185 0.000 1.015 113 A HN 0.339 nan 8.150 nan 0.000 0.498 114 K N -0.044 120.354 120.400 -0.003 0.000 2.350 114 K HA 0.156 4.474 4.320 -0.003 0.000 0.196 114 K C -0.144 176.443 176.600 -0.022 0.000 1.084 114 K CA 0.618 56.890 56.287 -0.025 0.000 0.967 114 K CB 0.280 32.689 32.500 -0.152 0.000 0.950 114 K HN 0.540 nan 8.250 nan 0.000 0.512 115 K N 0.440 120.709 120.400 -0.217 0.000 2.532 115 K HA 0.401 4.720 4.320 -0.003 0.000 0.265 115 K C -1.676 174.810 176.600 -0.189 0.000 0.948 115 K CA -0.508 55.671 56.287 -0.180 0.000 0.842 115 K CB 2.832 34.976 32.500 -0.593 0.000 1.392 115 K HN -0.251 nan 8.250 nan 0.000 0.436 116 V N 3.421 123.300 119.914 -0.059 0.000 2.577 116 V HA 0.519 4.638 4.120 -0.003 0.000 0.303 116 V C -1.014 175.074 176.094 -0.011 0.000 1.042 116 V CA -0.790 61.431 62.300 -0.132 0.000 0.872 116 V CB 1.579 33.298 31.823 -0.174 0.000 0.998 116 V HN 0.556 nan 8.190 nan 0.000 0.423 117 I N 5.911 126.466 120.570 -0.025 0.000 2.355 117 I HA 0.398 4.566 4.170 -0.003 0.000 0.288 117 I C -0.172 175.978 176.117 0.055 0.000 0.999 117 I CA -0.263 61.059 61.300 0.037 0.000 1.163 117 I CB 1.397 39.407 38.000 0.017 0.000 1.316 117 I HN 0.317 nan 8.210 nan 0.000 0.454 118 I N 5.275 125.909 120.570 0.106 0.000 2.379 118 I HA 0.090 4.259 4.170 -0.003 0.000 0.290 118 I C 1.061 177.274 176.117 0.160 0.000 1.063 118 I CA -0.037 61.342 61.300 0.132 0.000 1.351 118 I CB 0.566 38.652 38.000 0.144 0.000 1.410 118 I HN 0.653 nan 8.210 nan 0.000 0.505 119 S N 5.029 120.836 115.700 0.177 0.000 3.324 119 S HA 0.642 5.110 4.470 -0.003 0.000 0.229 119 S C 0.202 174.992 174.600 0.316 0.000 1.417 119 S CA -0.259 58.114 58.200 0.288 0.000 1.211 119 S CB -0.330 63.034 63.200 0.273 0.000 1.157 119 S HN 0.832 nan 8.310 nan 0.000 0.491 120 A N 0.940 123.902 122.820 0.236 0.000 2.544 120 A HA 0.750 5.068 4.320 -0.003 0.000 0.291 120 A C -3.367 174.282 177.584 0.109 0.000 1.055 120 A CA -1.464 50.649 52.037 0.126 0.000 0.651 120 A CB 0.070 19.118 19.000 0.081 0.000 1.296 120 A HN 0.341 nan 8.150 nan 0.000 0.431 121 P HA 0.378 nan 4.420 nan 0.000 0.270 121 P C -0.433 176.899 177.300 0.054 0.000 1.223 121 P CA 0.115 63.245 63.100 0.049 0.000 0.785 121 P CB 1.010 32.720 31.700 0.016 0.000 0.923 122 S N 0.591 116.321 115.700 0.050 0.000 2.536 122 S HA 0.577 5.046 4.470 -0.003 0.000 0.287 122 S C 0.865 175.486 174.600 0.036 0.000 1.101 122 S CA -0.249 57.984 58.200 0.055 0.000 0.950 122 S CB 1.027 64.274 63.200 0.078 0.000 1.056 122 S HN 0.341 nan 8.310 nan 0.000 0.481 123 A N 2.754 125.594 122.820 0.035 0.000 1.969 123 A HA 0.008 4.326 4.320 -0.003 0.000 0.218 123 A C 1.288 178.886 177.584 0.024 0.000 1.169 123 A CA 2.009 54.060 52.037 0.023 0.000 0.635 123 A CB -0.413 18.602 19.000 0.023 0.000 0.810 123 A HN 0.923 nan 8.150 nan 0.000 0.445 124 D N -2.125 118.298 120.400 0.038 0.000 2.449 124 D HA 0.334 4.972 4.640 -0.003 0.000 0.255 124 D C 0.593 176.923 176.300 0.049 0.000 1.121 124 D CA 0.437 54.459 54.000 0.038 0.000 0.830 124 D CB -0.751 40.075 40.800 0.043 0.000 1.280 124 D HN 0.298 nan 8.370 nan 0.000 0.522 125 A N 2.340 125.201 122.820 0.069 0.000 2.440 125 A HA 0.481 4.799 4.320 -0.003 0.000 0.251 125 A C -2.137 175.488 177.584 0.067 0.000 1.089 125 A CA -0.937 51.157 52.037 0.096 0.000 0.779 125 A CB -0.150 18.927 19.000 0.128 0.000 1.022 125 A HN 0.068 nan 8.150 nan 0.000 0.492 126 P HA 0.044 nan 4.420 nan 0.000 0.265 126 P C -0.577 176.632 177.300 -0.152 0.000 1.193 126 P CA 0.643 63.711 63.100 -0.053 0.000 0.765 126 P CB 0.394 32.110 31.700 0.025 0.000 0.823 127 M N 3.083 122.484 119.600 -0.331 0.000 2.300 127 M HA 0.433 4.911 4.480 -0.003 0.000 0.348 127 M C -0.380 175.570 176.300 -0.583 0.000 1.151 127 M CA -0.333 54.808 55.300 -0.265 0.000 1.046 127 M CB 0.822 33.355 32.600 -0.112 0.000 1.647 127 M HN 0.215 nan 8.290 nan 0.000 0.451 128 F N 1.078 121.065 119.950 0.063 0.000 2.563 128 F HA 0.656 5.181 4.527 -0.003 0.000 0.316 128 F C -0.411 175.403 175.800 0.023 0.000 1.076 128 F CA -0.947 57.078 58.000 0.042 0.000 0.921 128 F CB 1.853 40.876 39.000 0.039 0.000 1.209 128 F HN 0.109 nan 8.300 nan 0.000 0.462 129 V N 1.967 121.988 119.914 0.179 0.000 2.419 129 V HA 0.184 4.302 4.120 -0.003 0.000 0.287 129 V C -0.530 175.606 176.094 0.070 0.000 1.017 129 V CA -1.106 61.253 62.300 0.098 0.000 0.844 129 V CB 1.319 33.176 31.823 0.057 0.000 1.011 129 V HN 0.922 nan 8.190 nan 0.000 0.429 130 C N 4.415 123.732 119.300 0.028 0.000 2.465 130 C HA 0.374 4.833 4.460 -0.003 0.000 0.402 130 C C 1.822 176.801 174.990 -0.019 0.000 1.448 130 C CA 1.537 60.538 59.018 -0.028 0.000 1.589 130 C CB -0.899 26.808 27.740 -0.055 0.000 2.535 130 C HN 1.409 nan 8.230 nan 0.000 0.600 131 G N 2.258 111.034 108.800 -0.040 0.000 2.241 131 G HA2 -0.236 3.723 3.960 -0.003 0.000 0.244 131 G HA3 -0.236 3.723 3.960 -0.003 0.000 0.244 131 G C 0.450 175.348 174.900 -0.003 0.000 0.998 131 G CA 0.414 45.501 45.100 -0.023 0.000 0.621 131 G HN 0.639 nan 8.290 nan 0.000 0.519 132 V N 0.940 120.862 119.914 0.014 0.000 2.627 132 V HA 0.217 4.335 4.120 -0.003 0.000 0.239 132 V C 1.430 177.549 176.094 0.042 0.000 1.077 132 V CA 1.821 64.137 62.300 0.026 0.000 1.103 132 V CB 0.127 31.967 31.823 0.028 0.000 0.802 132 V HN 0.742 nan 8.190 nan 0.000 0.482 133 N N -0.464 118.282 118.700 0.077 0.000 2.466 133 N HA 0.170 4.908 4.740 -0.003 0.000 0.272 133 N C 0.609 176.261 175.510 0.237 0.000 1.455 133 N CA -0.099 53.024 53.050 0.122 0.000 0.875 133 N CB -0.312 38.228 38.487 0.088 0.000 1.372 133 N HN 0.353 nan 8.380 nan 0.000 0.492 134 L N 0.086 121.381 121.223 0.120 0.000 2.456 134 L HA -0.015 4.324 4.340 -0.003 0.000 0.224 134 L C 1.305 178.272 176.870 0.162 0.000 1.148 134 L CA 0.925 55.793 54.840 0.047 0.000 0.825 134 L CB -0.118 41.684 42.059 -0.427 0.000 0.937 134 L HN 0.126 nan 8.230 nan 0.000 0.450 135 E N 0.155 120.444 120.200 0.150 0.000 2.204 135 E HA -0.225 4.123 4.350 -0.003 0.000 0.195 135 E C 2.032 178.752 176.600 0.200 0.000 0.990 135 E CA 0.821 57.313 56.400 0.154 0.000 0.821 135 E CB -0.091 29.669 29.700 0.099 0.000 0.750 135 E HN 0.282 nan 8.360 nan 0.000 0.477 136 K N -0.035 120.534 120.400 0.281 0.000 2.366 136 K HA -0.074 4.245 4.320 -0.003 0.000 0.198 136 K C -0.056 176.784 176.600 0.400 0.000 1.044 136 K CA -0.049 56.422 56.287 0.305 0.000 0.973 136 K CB 0.051 32.724 32.500 0.288 0.000 0.767 136 K HN 0.138 nan 8.250 nan 0.000 0.475 137 Y N 1.393 121.879 120.300 0.310 0.000 2.442 137 Y HA 0.069 4.618 4.550 -0.003 0.000 0.330 137 Y C -0.325 175.615 175.900 0.068 0.000 1.129 137 Y CA 0.139 58.290 58.100 0.085 0.000 1.365 137 Y CB 0.813 39.104 38.460 -0.283 0.000 1.233 137 Y HN -0.104 nan 8.280 nan 0.000 0.529 138 S N 5.005 120.195 115.700 -0.850 0.000 2.532 138 S HA 0.282 4.750 4.470 -0.003 0.000 0.301 138 S C 0.644 174.679 174.600 -0.941 0.000 1.083 138 S CA -0.626 57.189 58.200 -0.641 0.000 1.025 138 S CB 1.072 64.103 63.200 -0.281 0.000 1.056 138 S HN 0.856 nan 8.310 nan 0.000 0.494 139 K N 1.707 121.835 120.400 -0.454 0.000 2.280 139 K HA -0.096 4.223 4.320 -0.003 0.000 0.202 139 K C 0.260 176.765 176.600 -0.158 0.000 1.047 139 K CA 1.951 58.104 56.287 -0.223 0.000 0.942 139 K CB -0.522 31.939 32.500 -0.065 0.000 0.739 139 K HN 0.665 nan 8.250 nan 0.000 0.457 140 D N 0.360 120.653 120.400 -0.178 0.000 2.325 140 D HA 0.043 4.681 4.640 -0.003 0.000 0.225 140 D C 0.160 176.403 176.300 -0.095 0.000 1.096 140 D CA -0.032 53.901 54.000 -0.113 0.000 0.844 140 D CB -0.011 40.734 40.800 -0.091 0.000 0.925 140 D HN 0.165 nan 8.370 nan 0.000 0.513 141 M N 0.930 120.459 119.600 -0.119 0.000 2.146 141 M HA 0.210 4.689 4.480 -0.003 0.000 0.352 141 M C 0.878 177.224 176.300 0.077 0.000 1.343 141 M CA -0.326 54.973 55.300 -0.001 0.000 1.115 141 M CB 1.546 34.170 32.600 0.041 0.000 1.657 141 M HN -0.173 nan 8.290 nan 0.000 0.471 142 K N 1.915 122.364 120.400 0.082 0.000 2.284 142 K HA 0.216 4.534 4.320 -0.003 0.000 0.198 142 K C -0.007 176.773 176.600 0.300 0.000 1.048 142 K CA 0.642 57.006 56.287 0.129 0.000 0.987 142 K CB 0.549 33.019 32.500 -0.049 0.000 0.800 142 K HN 0.436 nan 8.250 nan 0.000 0.486 143 V N 2.427 122.498 119.914 0.261 0.000 2.577 143 V HA 0.289 4.407 4.120 -0.003 0.000 0.303 143 V C -0.420 175.817 176.094 0.237 0.000 1.042 143 V CA -0.991 61.453 62.300 0.239 0.000 0.872 143 V CB 1.963 33.924 31.823 0.230 0.000 0.998 143 V HN 0.012 nan 8.190 nan 0.000 0.423 144 V N 1.811 121.867 119.914 0.238 0.000 3.102 144 V HA 0.943 5.062 4.120 -0.003 0.000 0.312 144 V C -0.389 175.854 176.094 0.248 0.000 1.135 144 V CA -0.664 61.826 62.300 0.318 0.000 1.022 144 V CB 2.199 34.275 31.823 0.421 0.000 1.056 144 V HN 0.800 nan 8.190 nan 0.000 0.436 145 S N 0.736 116.599 115.700 0.272 0.000 2.513 145 S HA 0.444 4.913 4.470 -0.003 0.000 0.299 145 S C 0.108 174.848 174.600 0.233 0.000 1.087 145 S CA -0.552 57.770 58.200 0.204 0.000 1.012 145 S CB 1.454 64.739 63.200 0.142 0.000 1.044 145 S HN 1.005 nan 8.310 nan 0.000 0.485 146 N N 2.555 121.380 118.700 0.207 0.000 2.295 146 N HA 0.333 5.071 4.740 -0.003 0.000 0.221 146 N C 0.646 176.326 175.510 0.282 0.000 1.129 146 N CA 0.402 53.567 53.050 0.192 0.000 0.836 146 N CB -0.096 38.410 38.487 0.031 0.000 1.040 146 N HN 0.908 nan 8.380 nan 0.000 0.494 147 A N 0.388 123.338 122.820 0.215 0.000 6.082 147 A HA -0.246 4.073 4.320 -0.003 0.000 0.269 147 A C 0.235 177.932 177.584 0.189 0.000 2.078 147 A CA 0.827 52.961 52.037 0.161 0.000 0.711 147 A CB -1.805 17.267 19.000 0.120 0.000 1.114 147 A HN 0.576 nan 8.150 nan 0.000 0.371 148 S N -2.312 113.428 115.700 0.068 0.000 2.704 148 S HA 0.565 5.033 4.470 -0.003 0.000 0.305 148 S C 1.155 175.665 174.600 -0.151 0.000 1.107 148 S CA -0.102 58.025 58.200 -0.122 0.000 0.993 148 S CB 1.145 64.292 63.200 -0.089 0.000 1.110 148 S HN 1.704 nan 8.310 nan 0.000 0.534 149 C N 1.015 120.110 119.300 -0.341 0.000 2.413 149 C HA -0.071 4.387 4.460 -0.003 0.000 0.277 149 C C 2.892 177.842 174.990 -0.066 0.000 1.228 149 C CA 1.365 60.329 59.018 -0.089 0.000 1.731 149 C CB -2.070 25.705 27.740 0.058 0.000 2.042 149 C HN 0.991 nan 8.230 nan 0.000 0.468 150 T N 0.729 115.228 114.554 -0.091 0.000 2.867 150 T HA -0.136 4.212 4.350 -0.003 0.000 0.268 150 T C 1.752 176.302 174.700 -0.251 0.000 1.057 150 T CA 2.013 63.932 62.100 -0.302 0.000 1.136 150 T CB -0.502 68.332 68.868 -0.056 0.000 0.874 150 T HN 0.634 nan 8.240 nan 0.000 0.466 151 T N 2.327 116.814 114.554 -0.112 0.000 2.821 151 T HA -0.051 4.297 4.350 -0.003 0.000 0.267 151 T C 1.945 176.612 174.700 -0.055 0.000 1.046 151 T CA 0.677 62.737 62.100 -0.067 0.000 1.139 151 T CB -0.260 68.598 68.868 -0.018 0.000 0.871 151 T HN 0.370 nan 8.240 nan 0.000 0.454 152 N N 0.449 119.136 118.700 -0.021 0.000 2.381 152 N HA -0.065 4.674 4.740 -0.003 0.000 0.182 152 N C 2.009 177.488 175.510 -0.052 0.000 1.025 152 N CA 0.578 53.639 53.050 0.018 0.000 0.888 152 N CB -0.224 38.342 38.487 0.131 0.000 0.965 152 N HN 0.394 nan 8.380 nan 0.000 0.438 153 C N 0.243 119.422 119.300 -0.202 0.000 2.522 153 C HA 0.181 4.639 4.460 -0.003 0.000 0.280 153 C C 2.632 177.538 174.990 -0.140 0.000 1.303 153 C CA -0.141 58.728 59.018 -0.249 0.000 1.709 153 C CB -1.081 26.234 27.740 -0.709 0.000 2.071 153 C HN 0.351 nan 8.230 nan 0.000 0.492 154 L N 1.185 122.316 121.223 -0.152 0.000 2.005 154 L HA 0.001 4.339 4.340 -0.003 0.000 0.207 154 L C 2.944 179.796 176.870 -0.030 0.000 1.072 154 L CA 1.861 56.655 54.840 -0.077 0.000 0.744 154 L CB -0.898 41.113 42.059 -0.081 0.000 0.895 154 L HN 0.461 nan 8.230 nan 0.000 0.433 155 A N 0.744 123.545 122.820 -0.031 0.000 1.896 155 A HA -0.231 4.088 4.320 -0.003 0.000 0.220 155 A C -0.166 177.425 177.584 0.010 0.000 1.206 155 A CA 2.397 54.429 52.037 -0.008 0.000 0.647 155 A CB -2.091 16.907 19.000 -0.004 0.000 0.828 155 A HN 0.370 nan 8.150 nan 0.000 0.455 156 P HA -0.110 nan 4.420 nan 0.000 0.215 156 P C 1.665 178.987 177.300 0.037 0.000 1.157 156 P CA 1.524 64.640 63.100 0.027 0.000 0.868 156 P CB -0.159 31.561 31.700 0.034 0.000 0.788 157 V N 0.046 119.990 119.914 0.050 0.000 2.343 157 V HA -0.242 3.876 4.120 -0.003 0.000 0.247 157 V C 2.468 178.606 176.094 0.072 0.000 1.051 157 V CA 2.257 64.603 62.300 0.076 0.000 1.036 157 V CB -1.752 30.140 31.823 0.114 0.000 0.654 157 V HN 0.097 nan 8.190 nan 0.000 0.451 158 A N -0.133 122.720 122.820 0.055 0.000 1.902 158 A HA -0.260 4.058 4.320 -0.003 0.000 0.217 158 A C 2.345 179.982 177.584 0.089 0.000 1.181 158 A CA 2.150 54.223 52.037 0.060 0.000 0.623 158 A CB -0.494 18.517 19.000 0.018 0.000 0.818 158 A HN 0.539 nan 8.150 nan 0.000 0.443 159 K N -0.152 120.287 120.400 0.066 0.000 2.032 159 K HA -0.126 4.192 4.320 -0.003 0.000 0.209 159 K C 1.814 178.453 176.600 0.065 0.000 1.048 159 K CA 1.871 58.203 56.287 0.075 0.000 0.927 159 K CB -0.329 32.196 32.500 0.042 0.000 0.712 159 K HN 0.223 nan 8.250 nan 0.000 0.441 160 V N 1.853 121.791 119.914 0.039 0.000 2.343 160 V HA -0.251 3.868 4.120 -0.003 0.000 0.247 160 V C 2.427 178.546 176.094 0.042 0.000 1.051 160 V CA 1.582 63.886 62.300 0.007 0.000 1.036 160 V CB -0.359 31.453 31.823 -0.018 0.000 0.654 160 V HN 0.332 nan 8.190 nan 0.000 0.451 161 L N -0.733 120.567 121.223 0.127 0.000 1.994 161 L HA -0.227 4.111 4.340 -0.003 0.000 0.208 161 L C 2.655 179.667 176.870 0.237 0.000 1.071 161 L CA 2.143 57.139 54.840 0.260 0.000 0.745 161 L CB -0.767 41.428 42.059 0.226 0.000 0.892 161 L HN 0.426 nan 8.230 nan 0.000 0.431 162 H N 0.522 119.635 119.070 0.072 0.000 2.319 162 H HA -0.185 4.369 4.556 -0.003 0.000 0.299 162 H C 2.017 177.331 175.328 -0.022 0.000 1.092 162 H CA 1.875 57.946 56.048 0.039 0.000 1.302 162 H CB 0.056 29.833 29.762 0.024 0.000 1.373 162 H HN 0.301 nan 8.280 nan 0.000 0.497 163 E N -0.769 119.346 120.200 -0.141 0.000 2.409 163 E HA -0.087 4.261 4.350 -0.003 0.000 0.198 163 E C 1.279 177.694 176.600 -0.308 0.000 1.024 163 E CA 0.461 56.718 56.400 -0.238 0.000 0.861 163 E CB 0.203 29.823 29.700 -0.133 0.000 0.788 163 E HN 0.551 nan 8.360 nan 0.000 0.521 164 N N -0.993 117.459 118.700 -0.413 0.000 2.516 164 N HA 0.071 4.809 4.740 -0.003 0.000 0.197 164 N C 0.682 175.607 175.510 -0.975 0.000 1.064 164 N CA 0.575 53.140 53.050 -0.809 0.000 0.866 164 N CB 0.510 38.251 38.487 -1.244 0.000 1.255 164 N HN 0.117 nan 8.380 nan 0.000 0.447 165 F N 0.596 120.520 119.950 -0.044 0.000 2.817 165 F HA 0.321 4.847 4.527 -0.003 0.000 0.333 165 F C -0.162 175.638 175.800 0.000 0.000 1.085 165 F CA -0.344 57.648 58.000 -0.013 0.000 1.170 165 F CB 0.676 39.685 39.000 0.015 0.000 1.066 165 F HN -0.199 nan 8.300 nan 0.000 0.564 166 E N 2.136 122.390 120.200 0.090 0.000 7.473 166 E HA -0.192 4.156 4.350 -0.003 0.000 0.374 166 E C -0.848 175.936 176.600 0.306 0.000 0.644 166 E CA -0.088 56.380 56.400 0.112 0.000 1.131 166 E CB -0.296 29.425 29.700 0.034 0.000 0.938 166 E HN 0.353 nan 8.360 nan 0.000 0.266 167 I N 6.178 127.059 120.570 0.518 0.000 2.379 167 I HA 0.010 4.179 4.170 -0.003 0.000 0.290 167 I C 1.588 177.803 176.117 0.163 0.000 1.063 167 I CA -0.425 61.025 61.300 0.250 0.000 1.351 167 I CB 1.005 39.081 38.000 0.125 0.000 1.410 167 I HN 0.431 nan 8.210 nan 0.000 0.505 168 V N 5.985 125.979 119.914 0.134 0.000 2.407 168 V HA -0.055 4.064 4.120 -0.003 0.000 0.245 168 V C 0.675 176.808 176.094 0.066 0.000 1.041 168 V CA 1.381 63.740 62.300 0.097 0.000 1.040 168 V CB -0.441 31.439 31.823 0.094 0.000 0.671 168 V HN 0.939 nan 8.190 nan 0.000 0.455 169 E N -1.545 118.699 120.200 0.074 0.000 2.389 169 E HA 0.548 4.896 4.350 -0.003 0.000 0.281 169 E C -0.731 175.913 176.600 0.073 0.000 1.072 169 E CA -0.409 56.025 56.400 0.056 0.000 0.845 169 E CB 1.618 31.351 29.700 0.054 0.000 1.239 169 E HN 0.148 nan 8.360 nan 0.000 0.434 170 G N 1.220 110.049 108.800 0.048 0.000 2.742 170 G HA2 0.550 4.508 3.960 -0.003 0.000 0.296 170 G HA3 0.550 4.508 3.960 -0.003 0.000 0.296 170 G C -1.596 173.319 174.900 0.026 0.000 1.436 170 G CA -0.843 44.285 45.100 0.046 0.000 0.928 170 G HN 0.355 nan 8.290 nan 0.000 0.520 171 L N 1.755 122.993 121.223 0.024 0.000 2.346 171 L HA 0.732 5.070 4.340 -0.003 0.000 0.274 171 L C 0.060 176.926 176.870 -0.006 0.000 1.007 171 L CA -0.808 54.039 54.840 0.011 0.000 0.818 171 L CB 2.325 44.401 42.059 0.027 0.000 1.284 171 L HN 0.510 nan 8.230 nan 0.000 0.424 172 M N 1.891 121.482 119.600 -0.016 0.000 2.530 172 M HA 0.567 5.046 4.480 -0.003 0.000 0.307 172 M C -1.514 174.771 176.300 -0.025 0.000 1.161 172 M CA -0.123 55.164 55.300 -0.022 0.000 0.903 172 M CB 2.381 34.966 32.600 -0.026 0.000 1.711 172 M HN 0.524 nan 8.290 nan 0.000 0.451 173 T N 2.007 116.555 114.554 -0.011 0.000 2.879 173 T HA 0.367 4.715 4.350 -0.003 0.000 0.290 173 T C -0.947 173.772 174.700 0.031 0.000 0.993 173 T CA -0.390 61.712 62.100 0.003 0.000 0.975 173 T CB 1.588 70.496 68.868 0.068 0.000 0.981 173 T HN 0.695 nan 8.240 nan 0.000 0.439 174 T N 2.864 117.450 114.554 0.052 0.000 2.772 174 T HA 0.472 4.820 4.350 -0.003 0.000 0.288 174 T C -0.303 174.496 174.700 0.165 0.000 0.994 174 T CA -0.501 61.670 62.100 0.118 0.000 0.951 174 T CB 0.203 69.184 68.868 0.189 0.000 0.933 174 T HN 0.336 nan 8.240 nan 0.000 0.447 175 V N 7.775 127.769 119.914 0.133 0.000 2.387 175 V HA 0.276 4.394 4.120 -0.003 0.000 0.260 175 V C 0.498 176.671 176.094 0.132 0.000 1.054 175 V CA -0.585 61.810 62.300 0.159 0.000 0.967 175 V CB -0.106 31.758 31.823 0.068 0.000 1.036 175 V HN 0.801 nan 8.190 nan 0.000 0.481 176 H N 3.653 122.771 119.070 0.081 0.000 2.472 176 H HA 0.678 5.232 4.556 -0.003 0.000 0.338 176 H C 0.135 175.485 175.328 0.036 0.000 1.133 176 H CA -0.177 55.898 56.048 0.046 0.000 1.216 176 H CB 2.083 31.883 29.762 0.064 0.000 1.497 176 H HN 0.694 nan 8.280 nan 0.000 0.500 177 A N 3.670 126.461 122.820 -0.049 0.000 2.386 177 A HA 0.224 4.542 4.320 -0.003 0.000 0.246 177 A C 0.184 177.903 177.584 0.225 0.000 1.089 177 A CA -0.472 51.596 52.037 0.051 0.000 0.790 177 A CB 0.140 19.098 19.000 -0.070 0.000 1.042 177 A HN 0.510 nan 8.150 nan 0.000 0.497 178 V N 1.215 121.206 119.914 0.127 0.000 2.763 178 V HA 0.298 4.416 4.120 -0.003 0.000 0.306 178 V C 1.174 177.343 176.094 0.125 0.000 1.059 178 V CA 0.978 63.346 62.300 0.115 0.000 1.138 178 V CB 0.718 32.581 31.823 0.068 0.000 0.940 178 V HN 1.181 nan 8.190 nan 0.000 0.489 179 T N 1.974 116.588 114.554 0.100 0.000 2.940 179 T HA 0.649 4.998 4.350 -0.003 0.000 0.288 179 T C 0.955 175.687 174.700 0.053 0.000 1.045 179 T CA -0.157 61.993 62.100 0.083 0.000 1.018 179 T CB 1.885 70.780 68.868 0.044 0.000 1.151 179 T HN 0.725 nan 8.240 nan 0.000 0.529 180 A N 0.754 123.603 122.820 0.048 0.000 2.067 180 A HA 0.054 4.372 4.320 -0.003 0.000 0.219 180 A C 2.227 179.827 177.584 0.026 0.000 1.158 180 A CA 1.721 53.781 52.037 0.039 0.000 0.661 180 A CB -1.450 17.574 19.000 0.040 0.000 0.801 180 A HN 1.118 nan 8.150 nan 0.000 0.452 181 T N -2.483 112.082 114.554 0.018 0.000 3.148 181 T HA 0.175 4.524 4.350 -0.003 0.000 0.253 181 T C 0.713 175.421 174.700 0.014 0.000 1.134 181 T CA 0.060 62.166 62.100 0.010 0.000 1.051 181 T CB -0.144 68.723 68.868 -0.001 0.000 0.959 181 T HN 0.556 nan 8.240 nan 0.000 0.525 182 Q N 0.603 120.415 119.800 0.020 0.000 2.185 182 Q HA 0.510 4.848 4.340 -0.003 0.000 0.225 182 Q C -0.374 175.640 176.000 0.023 0.000 0.983 182 Q CA -0.790 55.027 55.803 0.024 0.000 0.950 182 Q CB 1.075 29.831 28.738 0.031 0.000 1.176 182 Q HN 0.288 nan 8.270 nan 0.000 0.510 183 K N 0.195 120.609 120.400 0.022 0.000 2.318 183 K HA 0.228 4.546 4.320 -0.003 0.000 0.249 183 K C 0.687 177.297 176.600 0.017 0.000 0.942 183 K CA -0.212 56.085 56.287 0.017 0.000 0.808 183 K CB 1.810 34.316 32.500 0.011 0.000 1.189 183 K HN 0.749 nan 8.250 nan 0.000 0.428 184 T N -2.258 112.305 114.554 0.015 0.000 2.821 184 T HA -0.053 4.296 4.350 -0.003 0.000 0.267 184 T C 1.092 175.797 174.700 0.010 0.000 1.046 184 T CA 0.810 62.919 62.100 0.014 0.000 1.139 184 T CB -0.362 68.513 68.868 0.013 0.000 0.871 184 T HN 0.444 nan 8.240 nan 0.000 0.454 185 V N -2.177 117.740 119.914 0.006 0.000 3.130 185 V HA 0.559 4.677 4.120 -0.003 0.000 0.310 185 V C -1.488 174.604 176.094 -0.003 0.000 1.158 185 V CA -1.660 60.641 62.300 0.001 0.000 1.029 185 V CB 1.650 33.471 31.823 -0.002 0.000 1.057 185 V HN -0.065 nan 8.190 nan 0.000 0.436 186 D N 2.083 122.479 120.400 -0.007 0.000 2.554 186 D HA 0.457 5.096 4.640 -0.003 0.000 0.251 186 D C 0.410 176.694 176.300 -0.026 0.000 1.213 186 D CA 1.903 55.893 54.000 -0.016 0.000 0.900 186 D CB 0.613 41.400 40.800 -0.022 0.000 1.135 186 D HN 1.171 nan 8.370 nan 0.000 0.522 187 G N 2.091 110.874 108.800 -0.028 0.000 2.708 187 G HA2 0.596 4.555 3.960 -0.003 0.000 0.289 187 G HA3 0.596 4.555 3.960 -0.003 0.000 0.289 187 G C -2.910 171.962 174.900 -0.047 0.000 1.416 187 G CA -1.119 43.961 45.100 -0.035 0.000 0.829 187 G HN 0.212 nan 8.290 nan 0.000 0.480 188 P HA 0.304 nan 4.420 nan 0.000 0.271 188 P C -0.542 176.746 177.300 -0.019 0.000 1.220 188 P CA 0.065 63.129 63.100 -0.059 0.000 0.768 188 P CB 1.697 33.365 31.700 -0.053 0.000 0.848 189 S N 1.877 117.577 115.700 0.001 0.000 2.564 189 S HA 0.412 4.881 4.470 -0.003 0.000 0.141 189 S C 1.149 175.847 174.600 0.164 0.000 1.474 189 S CA 0.022 58.261 58.200 0.065 0.000 1.236 189 S CB -0.408 62.836 63.200 0.072 0.000 1.481 189 S HN 0.463 nan 8.310 nan 0.000 0.397 190 A N 3.153 126.062 122.820 0.148 0.000 1.986 190 A HA -0.099 4.220 4.320 -0.003 0.000 0.220 190 A C 2.067 179.820 177.584 0.283 0.000 1.171 190 A CA 1.374 53.573 52.037 0.269 0.000 0.640 190 A CB -0.241 18.857 19.000 0.163 0.000 0.811 190 A HN 0.560 nan 8.150 nan 0.000 0.451 191 K N -0.700 119.793 120.400 0.155 0.000 2.418 191 K HA 0.023 4.341 4.320 -0.003 0.000 0.195 191 K C -0.433 176.205 176.600 0.063 0.000 1.035 191 K CA 0.583 56.917 56.287 0.078 0.000 1.003 191 K CB 0.023 32.547 32.500 0.040 0.000 0.793 191 K HN 0.494 nan 8.250 nan 0.000 0.494 192 D N -1.123 119.367 120.400 0.149 0.000 2.362 192 D HA 0.047 4.686 4.640 -0.003 0.000 0.232 192 D C 0.163 176.627 176.300 0.273 0.000 1.329 192 D CA -0.365 53.709 54.000 0.124 0.000 0.944 192 D CB -0.043 40.792 40.800 0.059 0.000 1.471 192 D HN -0.239 nan 8.370 nan 0.000 0.533 193 W N 2.697 123.992 121.300 -0.008 0.000 2.338 193 W HA -0.041 4.617 4.660 -0.003 0.000 0.304 193 W C 2.021 178.540 176.519 -0.000 0.000 1.212 193 W CA 0.617 57.959 57.345 -0.004 0.000 1.264 193 W CB -0.531 28.928 29.460 -0.002 0.000 1.142 193 W HN 0.418 nan 8.180 nan 0.000 0.512 194 R N -0.724 119.913 120.500 0.228 0.000 2.092 194 R HA -0.036 4.302 4.340 -0.003 0.000 0.231 194 R C 2.429 178.787 176.300 0.096 0.000 1.119 194 R CA 1.384 57.565 56.100 0.135 0.000 0.970 194 R CB -1.272 29.087 30.300 0.097 0.000 0.864 194 R HN 0.224 nan 8.270 nan 0.000 0.440 195 G N 0.260 109.113 108.800 0.088 0.000 2.535 195 G HA2 -0.168 3.791 3.960 -0.003 0.000 0.218 195 G HA3 -0.168 3.791 3.960 -0.003 0.000 0.218 195 G C 1.233 176.165 174.900 0.053 0.000 1.122 195 G CA 0.755 45.890 45.100 0.058 0.000 0.769 195 G HN 0.456 nan 8.290 nan 0.000 0.549 196 G N -0.296 108.540 108.800 0.062 0.000 2.939 196 G HA2 0.109 4.068 3.960 -0.003 0.000 0.210 196 G HA3 0.109 4.068 3.960 -0.003 0.000 0.210 196 G C 0.859 175.770 174.900 0.019 0.000 1.160 196 G CA -0.526 44.593 45.100 0.032 0.000 0.770 196 G HN 0.137 nan 8.290 nan 0.000 0.543 197 R N 0.962 121.480 120.500 0.031 0.000 2.594 197 R HA 0.240 4.579 4.340 -0.003 0.000 0.272 197 R C 0.891 177.204 176.300 0.023 0.000 1.074 197 R CA -0.535 55.579 56.100 0.023 0.000 1.105 197 R CB 0.008 30.330 30.300 0.037 0.000 1.008 197 R HN 0.090 nan 8.270 nan 0.000 0.472 198 G N 1.057 109.866 108.800 0.015 0.000 2.093 198 G HA2 0.044 4.003 3.960 -0.003 0.000 0.257 198 G HA3 0.044 4.003 3.960 -0.003 0.000 0.257 198 G C 1.040 175.954 174.900 0.023 0.000 1.004 198 G CA 0.412 45.521 45.100 0.016 0.000 0.949 198 G HN 0.706 nan 8.290 nan 0.000 0.400 199 A N 3.169 126.005 122.820 0.025 0.000 1.968 199 A HA 0.232 4.550 4.320 -0.003 0.000 0.217 199 A C 2.657 180.259 177.584 0.030 0.000 1.169 199 A CA 2.045 54.102 52.037 0.033 0.000 0.638 199 A CB -0.218 18.802 19.000 0.035 0.000 0.812 199 A HN 1.343 nan 8.150 nan 0.000 0.446 200 A N -0.946 121.888 122.820 0.022 0.000 2.119 200 A HA -0.007 4.312 4.320 -0.003 0.000 0.216 200 A C 1.940 179.533 177.584 0.015 0.000 1.152 200 A CA 1.211 53.258 52.037 0.018 0.000 0.708 200 A CB -0.242 18.765 19.000 0.013 0.000 0.805 200 A HN 0.633 nan 8.150 nan 0.000 0.460 201 Q N -0.320 119.489 119.800 0.015 0.000 2.396 201 Q HA 0.145 4.483 4.340 -0.003 0.000 0.209 201 Q C -0.245 175.764 176.000 0.015 0.000 0.906 201 Q CA 0.190 56.000 55.803 0.012 0.000 0.927 201 Q CB 0.339 29.083 28.738 0.010 0.000 1.069 201 Q HN 0.570 nan 8.270 nan 0.000 0.523 202 N N 0.236 118.950 118.700 0.024 0.000 2.381 202 N HA 0.423 5.161 4.740 -0.003 0.000 0.294 202 N C -1.062 174.472 175.510 0.040 0.000 1.216 202 N CA -0.559 52.508 53.050 0.030 0.000 0.803 202 N CB 2.029 40.539 38.487 0.039 0.000 1.372 202 N HN -0.053 nan 8.380 nan 0.000 0.500 203 I N 1.854 122.447 120.570 0.039 0.000 2.312 203 I HA 0.352 4.520 4.170 -0.003 0.000 0.290 203 I C -0.260 175.930 176.117 0.121 0.000 1.008 203 I CA -0.376 60.956 61.300 0.053 0.000 1.226 203 I CB 0.797 38.779 38.000 -0.030 0.000 1.371 203 I HN 0.246 nan 8.210 nan 0.000 0.468 204 I N 8.783 129.455 120.570 0.170 0.000 2.390 204 I HA 0.322 4.491 4.170 -0.003 0.000 0.283 204 I C -2.355 173.882 176.117 0.201 0.000 1.016 204 I CA -2.063 59.335 61.300 0.163 0.000 1.151 204 I CB 1.359 39.420 38.000 0.101 0.000 1.293 204 I HN 0.199 nan 8.210 nan 0.000 0.458 205 P HA 0.082 nan 4.420 nan 0.000 0.266 205 P C -0.319 176.946 177.300 -0.058 0.000 1.195 205 P CA 0.369 63.475 63.100 0.011 0.000 0.768 205 P CB 0.933 32.658 31.700 0.042 0.000 0.838 206 S N 1.431 117.033 115.700 -0.162 0.000 2.790 206 S HA 0.660 5.129 4.470 -0.003 0.000 0.292 206 S C -0.855 173.658 174.600 -0.146 0.000 1.197 206 S CA -0.473 57.658 58.200 -0.115 0.000 0.851 206 S CB 0.797 63.947 63.200 -0.084 0.000 1.217 206 S HN 0.247 nan 8.310 nan 0.000 0.526 207 S N 0.271 115.903 115.700 -0.113 0.000 2.704 207 S HA 0.875 5.344 4.470 -0.003 0.000 0.305 207 S C -0.971 173.569 174.600 -0.100 0.000 1.107 207 S CA -0.431 57.705 58.200 -0.106 0.000 0.993 207 S CB 1.689 64.838 63.200 -0.084 0.000 1.110 207 S HN 0.768 nan 8.310 nan 0.000 0.534 208 T N -0.621 113.883 114.554 -0.084 0.000 3.012 208 T HA 0.534 4.882 4.350 -0.003 0.000 0.330 208 T C 0.307 174.973 174.700 -0.056 0.000 1.321 208 T CA -0.169 61.891 62.100 -0.068 0.000 1.067 208 T CB 1.030 69.866 68.868 -0.054 0.000 1.235 208 T HN 0.641 nan 8.240 nan 0.000 0.479 209 G N 1.173 109.944 108.800 -0.048 0.000 3.159 209 G HA2 0.438 4.396 3.960 -0.003 0.000 0.232 209 G HA3 0.438 4.396 3.960 -0.003 0.000 0.232 209 G C 1.533 176.410 174.900 -0.038 0.000 1.116 209 G CA 0.692 45.767 45.100 -0.041 0.000 0.767 209 G HN 0.999 nan 8.290 nan 0.000 0.547 210 A N 1.426 124.222 122.820 -0.040 0.000 1.917 210 A HA 0.090 4.409 4.320 -0.003 0.000 0.219 210 A C 2.746 180.304 177.584 -0.043 0.000 1.182 210 A CA 2.426 54.438 52.037 -0.043 0.000 0.633 210 A CB -0.669 18.301 19.000 -0.050 0.000 0.819 210 A HN 0.743 nan 8.150 nan 0.000 0.448 211 A N -0.550 122.245 122.820 -0.041 0.000 1.877 211 A HA -0.151 4.167 4.320 -0.003 0.000 0.216 211 A C 2.140 179.701 177.584 -0.038 0.000 1.186 211 A CA 1.781 53.794 52.037 -0.039 0.000 0.620 211 A CB -0.430 18.548 19.000 -0.037 0.000 0.822 211 A HN 0.542 nan 8.150 nan 0.000 0.443 212 K N -0.388 119.990 120.400 -0.037 0.000 2.057 212 K HA -0.072 4.246 4.320 -0.003 0.000 0.207 212 K C 2.312 178.891 176.600 -0.036 0.000 1.049 212 K CA 1.099 57.365 56.287 -0.035 0.000 0.931 212 K CB -0.350 32.131 32.500 -0.032 0.000 0.714 212 K HN 0.434 nan 8.250 nan 0.000 0.440 213 A N 1.103 123.902 122.820 -0.035 0.000 1.940 213 A HA -0.135 4.183 4.320 -0.003 0.000 0.219 213 A C 2.284 179.845 177.584 -0.039 0.000 1.176 213 A CA 1.423 53.440 52.037 -0.034 0.000 0.631 213 A CB -0.635 18.349 19.000 -0.027 0.000 0.814 213 A HN 0.095 nan 8.150 nan 0.000 0.446 214 V N -0.188 119.702 119.914 -0.040 0.000 2.720 214 V HA -0.157 3.962 4.120 -0.003 0.000 0.256 214 V C 2.614 178.678 176.094 -0.050 0.000 1.082 214 V CA 1.637 63.911 62.300 -0.043 0.000 1.101 214 V CB -1.093 30.704 31.823 -0.043 0.000 0.693 214 V HN 0.639 nan 8.190 nan 0.000 0.479 215 G N -0.640 108.130 108.800 -0.049 0.000 2.484 215 G HA2 -0.177 3.781 3.960 -0.003 0.000 0.218 215 G HA3 -0.177 3.781 3.960 -0.003 0.000 0.218 215 G C 1.664 176.535 174.900 -0.049 0.000 1.130 215 G CA 0.411 45.480 45.100 -0.051 0.000 0.784 215 G HN 0.469 nan 8.290 nan 0.000 0.543 216 K N -0.468 119.902 120.400 -0.050 0.000 2.242 216 K HA 0.185 4.503 4.320 -0.003 0.000 0.200 216 K C 2.354 178.909 176.600 -0.074 0.000 1.050 216 K CA 0.124 56.376 56.287 -0.059 0.000 0.981 216 K CB 0.275 32.739 32.500 -0.061 0.000 0.795 216 K HN 0.162 nan 8.250 nan 0.000 0.477 217 V N 1.280 121.153 119.914 -0.068 0.000 2.649 217 V HA 0.001 4.119 4.120 -0.003 0.000 0.248 217 V C 0.917 176.987 176.094 -0.040 0.000 1.054 217 V CA 1.059 63.319 62.300 -0.068 0.000 1.073 217 V CB -0.013 31.782 31.823 -0.047 0.000 0.699 217 V HN 0.185 nan 8.190 nan 0.000 0.463 218 I N 0.345 120.893 120.570 -0.037 0.000 2.595 218 I HA 0.237 4.405 4.170 -0.003 0.000 0.275 218 I C -1.908 174.184 176.117 -0.042 0.000 1.092 218 I CA -1.546 59.738 61.300 -0.027 0.000 1.145 218 I CB 1.740 39.722 38.000 -0.030 0.000 1.276 218 I HN 0.074 nan 8.210 nan 0.000 0.497 219 P HA -0.236 nan 4.420 nan 0.000 0.218 219 P C 1.104 178.386 177.300 -0.030 0.000 1.154 219 P CA 1.644 64.729 63.100 -0.026 0.000 0.872 219 P CB 0.210 31.903 31.700 -0.012 0.000 0.790 220 E N -0.846 119.343 120.200 -0.019 0.000 2.204 220 E HA -0.126 4.222 4.350 -0.003 0.000 0.195 220 E C 1.671 178.207 176.600 -0.108 0.000 0.990 220 E CA 0.774 57.164 56.400 -0.018 0.000 0.821 220 E CB -0.528 29.224 29.700 0.088 0.000 0.750 220 E HN 0.344 nan 8.360 nan 0.000 0.477 221 L N 0.944 122.066 121.223 -0.169 0.000 2.558 221 L HA 0.066 4.404 4.340 -0.003 0.000 0.225 221 L C 0.633 177.443 176.870 -0.099 0.000 1.128 221 L CA -0.332 54.393 54.840 -0.192 0.000 0.868 221 L CB -0.170 41.753 42.059 -0.228 0.000 1.006 221 L HN 0.004 nan 8.230 nan 0.000 0.454 222 D N 0.859 121.217 120.400 -0.070 0.000 2.531 222 D HA 0.168 4.806 4.640 -0.003 0.000 0.239 222 D C 1.320 177.597 176.300 -0.038 0.000 1.144 222 D CA 1.440 55.412 54.000 -0.048 0.000 0.869 222 D CB 0.583 41.362 40.800 -0.036 0.000 1.160 222 D HN 0.300 nan 8.370 nan 0.000 0.484 223 G N 3.692 112.472 108.800 -0.034 0.000 2.179 223 G HA2 -0.338 3.621 3.960 -0.003 0.000 0.260 223 G HA3 -0.338 3.621 3.960 -0.003 0.000 0.260 223 G C 0.958 175.845 174.900 -0.022 0.000 0.977 223 G CA 0.585 45.670 45.100 -0.025 0.000 0.641 223 G HN 0.592 nan 8.290 nan 0.000 0.533 224 K N -0.776 119.606 120.400 -0.031 0.000 2.358 224 K HA 0.491 4.810 4.320 -0.003 0.000 0.200 224 K C 0.572 177.162 176.600 -0.018 0.000 1.030 224 K CA 0.128 56.402 56.287 -0.022 0.000 1.097 224 K CB 0.685 33.164 32.500 -0.035 0.000 0.862 224 K HN 0.376 nan 8.250 nan 0.000 0.534 225 L N -0.237 120.971 121.223 -0.026 0.000 2.388 225 L HA 0.487 4.826 4.340 -0.003 0.000 0.264 225 L C -0.375 176.481 176.870 -0.023 0.000 0.998 225 L CA -0.723 54.105 54.840 -0.021 0.000 0.817 225 L CB 2.392 44.432 42.059 -0.031 0.000 1.338 225 L HN -0.194 nan 8.230 nan 0.000 0.414 226 T N 0.143 114.685 114.554 -0.020 0.000 2.769 226 T HA 0.830 5.178 4.350 -0.003 0.000 0.306 226 T C -1.053 173.629 174.700 -0.030 0.000 1.400 226 T CA 0.098 62.182 62.100 -0.026 0.000 1.007 226 T CB 2.071 70.924 68.868 -0.024 0.000 1.392 226 T HN 0.975 nan 8.240 nan 0.000 0.500 227 G N 0.913 109.689 108.800 -0.041 0.000 2.430 227 G HA2 0.621 4.580 3.960 -0.003 0.000 0.300 227 G HA3 0.621 4.580 3.960 -0.003 0.000 0.300 227 G C -1.413 173.440 174.900 -0.078 0.000 1.330 227 G CA -0.206 44.863 45.100 -0.052 0.000 0.813 227 G HN 1.038 nan 8.290 nan 0.000 0.487 228 M N -1.604 117.931 119.600 -0.108 0.000 2.948 228 M HA 0.944 5.422 4.480 -0.003 0.000 0.278 228 M C -0.702 175.482 176.300 -0.194 0.000 1.293 228 M CA -1.050 54.147 55.300 -0.172 0.000 0.777 228 M CB 1.791 34.243 32.600 -0.247 0.000 1.713 228 M HN 1.689 nan 8.290 nan 0.000 0.444 229 A N 0.284 122.938 122.820 -0.278 0.000 2.527 229 A HA 0.916 5.235 4.320 -0.003 0.000 0.293 229 A C -2.103 175.255 177.584 -0.377 0.000 1.117 229 A CA -0.550 51.361 52.037 -0.209 0.000 0.723 229 A CB 1.609 20.556 19.000 -0.089 0.000 1.313 229 A HN 0.681 nan 8.150 nan 0.000 0.411 230 F N 1.001 120.974 119.950 0.039 0.000 2.536 230 F HA 0.506 5.032 4.527 -0.002 0.000 0.322 230 F C 0.375 176.210 175.800 0.059 0.000 1.144 230 F CA -0.538 57.483 58.000 0.034 0.000 0.924 230 F CB 1.984 40.999 39.000 0.025 0.000 1.181 230 F HN 0.413 nan 8.300 nan 0.000 0.438 231 R N 3.162 123.800 120.500 0.231 0.000 2.221 231 R HA 0.590 4.928 4.340 -0.003 0.000 0.327 231 R C -0.637 175.754 176.300 0.152 0.000 1.033 231 R CA -0.435 55.767 56.100 0.170 0.000 0.887 231 R CB 1.255 31.616 30.300 0.103 0.000 1.057 231 R HN 0.516 nan 8.270 nan 0.000 0.455 232 V N 0.847 120.840 119.914 0.132 0.000 3.019 232 V HA 0.534 4.652 4.120 -0.003 0.000 0.317 232 V C -2.245 173.888 176.094 0.065 0.000 1.094 232 V CA -2.627 59.723 62.300 0.083 0.000 1.000 232 V CB 2.099 33.961 31.823 0.065 0.000 1.060 232 V HN 0.447 nan 8.190 nan 0.000 0.443 233 P HA 0.148 nan 4.420 nan 0.000 0.261 233 P C 0.026 177.341 177.300 0.025 0.000 1.650 233 P CA 0.447 63.567 63.100 0.033 0.000 0.846 233 P CB -0.844 30.869 31.700 0.021 0.000 1.758 234 T N -3.591 110.981 114.554 0.030 0.000 2.859 234 T HA 0.379 4.728 4.350 -0.003 0.000 0.281 234 T C -1.731 172.975 174.700 0.010 0.000 1.005 234 T CA -2.404 59.705 62.100 0.015 0.000 1.025 234 T CB 1.954 70.833 68.868 0.018 0.000 0.977 234 T HN -0.140 nan 8.240 nan 0.000 0.458 235 P HA -0.000 nan 4.420 nan 0.000 0.217 235 P C 0.156 177.441 177.300 -0.025 0.000 1.151 235 P CA 0.933 64.024 63.100 -0.016 0.000 0.828 235 P CB 0.089 31.767 31.700 -0.036 0.000 0.788 236 N N -2.146 116.528 118.700 -0.043 0.000 2.710 236 N HA 0.355 5.093 4.740 -0.003 0.000 0.257 236 N C -1.891 173.582 175.510 -0.063 0.000 1.327 236 N CA -0.495 52.522 53.050 -0.054 0.000 0.861 236 N CB 1.363 39.804 38.487 -0.077 0.000 1.532 236 N HN -0.257 nan 8.380 nan 0.000 0.499 237 V N 0.258 120.110 119.914 -0.103 0.000 3.322 237 V HA -0.118 4.000 4.120 -0.003 0.000 0.477 237 V C -0.626 175.337 176.094 -0.218 0.000 0.682 237 V CA 0.347 62.573 62.300 -0.124 0.000 2.020 237 V CB -1.491 30.355 31.823 0.038 0.000 2.473 237 V HN 0.774 nan 8.190 nan 0.000 0.500 238 S N 2.518 117.896 115.700 -0.537 0.000 2.715 238 S HA 0.921 5.390 4.470 -0.003 0.000 0.307 238 S C -0.439 173.950 174.600 -0.352 0.000 1.119 238 S CA -0.275 57.594 58.200 -0.552 0.000 0.937 238 S CB 2.522 65.151 63.200 -0.951 0.000 1.150 238 S HN 1.580 nan 8.310 nan 0.000 0.521 239 V N 1.348 121.152 119.914 -0.184 0.000 2.808 239 V HA 0.592 4.711 4.120 -0.003 0.000 0.308 239 V C -1.398 174.649 176.094 -0.079 0.000 1.099 239 V CA -0.514 61.617 62.300 -0.282 0.000 0.920 239 V CB 1.891 33.184 31.823 -0.884 0.000 1.014 239 V HN 0.644 nan 8.190 nan 0.000 0.425 240 V N 5.640 125.517 119.914 -0.062 0.000 2.383 240 V HA 0.414 4.532 4.120 -0.003 0.000 0.275 240 V C -0.308 175.711 176.094 -0.125 0.000 1.036 240 V CA -0.287 61.985 62.300 -0.046 0.000 0.889 240 V CB 1.569 33.364 31.823 -0.046 0.000 0.985 240 V HN 0.929 nan 8.190 nan 0.000 0.459 241 D N 5.387 125.735 120.400 -0.087 0.000 2.443 241 D HA 0.307 4.946 4.640 -0.003 0.000 0.221 241 D C -0.867 175.398 176.300 -0.058 0.000 1.097 241 D CA -0.365 53.580 54.000 -0.092 0.000 0.865 241 D CB 1.393 42.154 40.800 -0.065 0.000 1.034 241 D HN 0.335 nan 8.370 nan 0.000 0.511 242 L N 3.611 124.799 121.223 -0.058 0.000 2.305 242 L HA 0.525 4.863 4.340 -0.003 0.000 0.284 242 L C -0.759 176.076 176.870 -0.059 0.000 1.013 242 L CA -0.174 54.643 54.840 -0.038 0.000 0.819 242 L CB 1.835 43.888 42.059 -0.010 0.000 1.227 242 L HN 0.184 nan 8.230 nan 0.000 0.417 243 T N 5.555 120.065 114.554 -0.073 0.000 2.772 243 T HA 0.638 4.987 4.350 -0.003 0.000 0.288 243 T C -0.425 174.216 174.700 -0.097 0.000 0.994 243 T CA -0.401 61.607 62.100 -0.153 0.000 0.951 243 T CB 0.997 69.762 68.868 -0.171 0.000 0.933 243 T HN 0.577 nan 8.240 nan 0.000 0.447 244 V N 1.434 121.283 119.914 -0.108 0.000 2.914 244 V HA 0.740 4.858 4.120 -0.003 0.000 0.314 244 V C -0.486 175.672 176.094 0.107 0.000 1.084 244 V CA -1.500 60.812 62.300 0.020 0.000 0.963 244 V CB 2.166 34.019 31.823 0.050 0.000 1.025 244 V HN 0.793 nan 8.190 nan 0.000 0.432 245 R N 2.554 123.180 120.500 0.210 0.000 2.295 245 R HA 0.696 5.034 4.340 -0.003 0.000 0.324 245 R C -1.224 175.183 176.300 0.178 0.000 0.968 245 R CA -0.657 55.614 56.100 0.284 0.000 0.837 245 R CB 1.207 31.658 30.300 0.251 0.000 1.133 245 R HN 0.897 nan 8.270 nan 0.000 0.450 246 L N 2.676 123.998 121.223 0.165 0.000 2.360 246 L HA 0.413 4.751 4.340 -0.003 0.000 0.271 246 L C 1.565 178.518 176.870 0.139 0.000 1.057 246 L CA -0.496 54.438 54.840 0.155 0.000 0.803 246 L CB 1.611 43.751 42.059 0.135 0.000 1.207 246 L HN 0.866 nan 8.230 nan 0.000 0.445 247 G N 0.561 109.449 108.800 0.145 0.000 2.539 247 G HA2 0.002 3.961 3.960 -0.003 0.000 0.215 247 G HA3 0.002 3.961 3.960 -0.003 0.000 0.215 247 G C 0.611 175.573 174.900 0.105 0.000 1.141 247 G CA 0.155 45.322 45.100 0.110 0.000 0.806 247 G HN 0.321 nan 8.290 nan 0.000 0.533 248 K N 1.600 122.087 120.400 0.145 0.000 2.182 248 K HA 0.341 4.660 4.320 -0.003 0.000 0.262 248 K C -0.278 176.411 176.600 0.147 0.000 0.957 248 K CA -0.328 56.048 56.287 0.148 0.000 0.842 248 K CB 2.030 34.645 32.500 0.191 0.000 1.099 248 K HN 0.300 nan 8.250 nan 0.000 0.438 249 E N 1.284 121.547 120.200 0.105 0.000 2.398 249 E HA 0.176 4.525 4.350 -0.003 0.000 0.263 249 E C 0.062 176.709 176.600 0.078 0.000 1.046 249 E CA -0.150 56.295 56.400 0.075 0.000 0.908 249 E CB 0.524 30.259 29.700 0.059 0.000 0.963 249 E HN 0.710 nan 8.360 nan 0.000 0.431 250 C N -0.230 119.077 119.300 0.013 0.000 3.275 250 C HA 0.613 5.071 4.460 -0.003 0.000 0.340 250 C C -0.294 174.667 174.990 -0.048 0.000 1.366 250 C CA -1.053 57.948 59.018 -0.029 0.000 1.227 250 C CB 0.830 28.441 27.740 -0.215 0.000 1.512 250 C HN 0.779 nan 8.230 nan 0.000 0.461 251 S N -0.187 115.495 115.700 -0.030 0.000 2.651 251 S HA 0.520 4.989 4.470 -0.003 0.000 0.291 251 S C 0.185 174.789 174.600 0.006 0.000 1.141 251 S CA -0.320 57.891 58.200 0.019 0.000 1.027 251 S CB 0.926 64.154 63.200 0.047 0.000 1.043 251 S HN 1.347 nan 8.310 nan 0.000 0.530 252 Y N 1.130 121.410 120.300 -0.033 0.000 2.403 252 Y HA -0.087 4.462 4.550 -0.003 0.000 0.291 252 Y C 1.496 177.417 175.900 0.035 0.000 1.143 252 Y CA 1.779 59.874 58.100 -0.009 0.000 1.257 252 Y CB -0.383 38.091 38.460 0.022 0.000 0.984 252 Y HN 0.751 nan 8.280 nan 0.000 0.550 253 D N -0.102 120.317 120.400 0.030 0.000 2.144 253 D HA -0.160 4.479 4.640 -0.003 0.000 0.200 253 D C 1.657 177.934 176.300 -0.038 0.000 0.978 253 D CA 1.427 55.429 54.000 0.004 0.000 0.833 253 D CB -0.208 40.627 40.800 0.058 0.000 0.961 253 D HN 0.423 nan 8.370 nan 0.000 0.470 254 D N 0.160 120.546 120.400 -0.023 0.000 2.178 254 D HA -0.085 4.554 4.640 -0.003 0.000 0.201 254 D C 2.266 178.600 176.300 0.056 0.000 0.980 254 D CA 0.418 54.448 54.000 0.050 0.000 0.842 254 D CB 0.003 40.882 40.800 0.130 0.000 0.948 254 D HN 0.315 nan 8.370 nan 0.000 0.472 255 I N 0.766 121.243 120.570 -0.156 0.000 2.233 255 I HA -0.219 3.949 4.170 -0.003 0.000 0.243 255 I C 2.234 178.199 176.117 -0.252 0.000 1.093 255 I CA 1.010 62.183 61.300 -0.212 0.000 1.380 255 I CB -0.059 37.710 38.000 -0.385 0.000 1.067 255 I HN -0.120 nan 8.210 nan 0.000 0.413 256 K N 1.039 121.276 120.400 -0.272 0.000 2.097 256 K HA -0.116 4.203 4.320 -0.003 0.000 0.206 256 K C 2.256 178.783 176.600 -0.122 0.000 1.049 256 K CA 1.457 57.703 56.287 -0.070 0.000 0.933 256 K CB -0.293 32.261 32.500 0.092 0.000 0.717 256 K HN 0.295 nan 8.250 nan 0.000 0.442 257 A N 1.539 124.295 122.820 -0.108 0.000 1.877 257 A HA -0.155 4.163 4.320 -0.003 0.000 0.216 257 A C 2.406 179.902 177.584 -0.148 0.000 1.186 257 A CA 1.971 53.935 52.037 -0.122 0.000 0.620 257 A CB -0.909 18.061 19.000 -0.050 0.000 0.822 257 A HN 0.329 nan 8.150 nan 0.000 0.443 258 A N -0.890 121.879 122.820 -0.086 0.000 1.902 258 A HA -0.145 4.174 4.320 -0.003 0.000 0.217 258 A C 2.211 179.697 177.584 -0.164 0.000 1.181 258 A CA 2.064 54.049 52.037 -0.087 0.000 0.623 258 A CB -0.496 18.517 19.000 0.022 0.000 0.818 258 A HN 0.447 nan 8.150 nan 0.000 0.443 259 M N -0.606 118.840 119.600 -0.257 0.000 2.132 259 M HA -0.102 4.376 4.480 -0.003 0.000 0.263 259 M C 2.128 178.276 176.300 -0.254 0.000 1.065 259 M CA 1.838 56.960 55.300 -0.298 0.000 1.122 259 M CB -1.112 31.104 32.600 -0.641 0.000 1.365 259 M HN 0.523 nan 8.290 nan 0.000 0.411 260 K N -0.195 119.903 120.400 -0.504 0.000 2.057 260 K HA -0.126 4.192 4.320 -0.003 0.000 0.207 260 K C 1.898 178.312 176.600 -0.310 0.000 1.049 260 K CA 1.768 57.636 56.287 -0.698 0.000 0.931 260 K CB 0.049 31.972 32.500 -0.961 0.000 0.714 260 K HN 0.236 nan 8.250 nan 0.000 0.440 261 T N 0.714 115.131 114.554 -0.228 0.000 2.708 261 T HA -0.154 4.195 4.350 -0.003 0.000 0.266 261 T C 1.830 176.469 174.700 -0.101 0.000 1.037 261 T CA 1.395 63.411 62.100 -0.139 0.000 1.146 261 T CB -0.316 68.483 68.868 -0.115 0.000 0.865 261 T HN 0.406 nan 8.240 nan 0.000 0.435 262 A N 1.936 124.697 122.820 -0.100 0.000 1.908 262 A HA -0.130 4.189 4.320 -0.003 0.000 0.218 262 A C 2.578 180.142 177.584 -0.034 0.000 1.181 262 A CA 2.262 54.262 52.037 -0.062 0.000 0.627 262 A CB -0.925 18.039 19.000 -0.059 0.000 0.818 262 A HN 0.622 nan 8.150 nan 0.000 0.445 263 S N -0.063 115.620 115.700 -0.028 0.000 2.423 263 S HA -0.148 4.321 4.470 -0.003 0.000 0.231 263 S C 1.493 176.101 174.600 0.014 0.000 1.014 263 S CA 1.367 59.581 58.200 0.024 0.000 0.965 263 S CB -0.369 62.884 63.200 0.088 0.000 0.785 263 S HN 0.718 nan 8.310 nan 0.000 0.495 264 E N 1.140 121.328 120.200 -0.021 0.000 2.250 264 E HA 0.197 4.545 4.350 -0.003 0.000 0.192 264 E C 1.691 178.282 176.600 -0.014 0.000 0.986 264 E CA 0.460 56.851 56.400 -0.015 0.000 0.849 264 E CB -0.101 29.578 29.700 -0.034 0.000 0.797 264 E HN 0.638 nan 8.360 nan 0.000 0.482 265 G N 1.807 110.592 108.800 -0.023 0.000 3.387 265 G HA2 0.009 3.967 3.960 -0.003 0.000 0.195 265 G HA3 0.009 3.967 3.960 -0.003 0.000 0.195 265 G C -1.332 173.559 174.900 -0.015 0.000 1.853 265 G CA -0.217 44.871 45.100 -0.021 0.000 0.879 265 G HN -0.027 nan 8.290 nan 0.000 0.651 266 P HA -0.049 nan 4.420 nan 0.000 0.217 266 P C 1.304 178.598 177.300 -0.011 0.000 1.148 266 P CA 1.119 64.209 63.100 -0.016 0.000 0.828 266 P CB 0.116 31.803 31.700 -0.021 0.000 0.783 267 L N -0.883 120.336 121.223 -0.006 0.000 2.741 267 L HA 0.209 4.547 4.340 -0.003 0.000 0.237 267 L C 1.370 178.251 176.870 0.019 0.000 1.178 267 L CA -0.362 54.481 54.840 0.005 0.000 0.973 267 L CB -0.412 41.653 42.059 0.009 0.000 1.255 267 L HN 0.025 nan 8.230 nan 0.000 0.498 268 Q N 0.713 120.522 119.800 0.015 0.000 2.263 268 Q HA 0.146 4.485 4.340 -0.003 0.000 0.289 268 Q C 1.221 177.239 176.000 0.031 0.000 1.061 268 Q CA 1.183 57.003 55.803 0.027 0.000 0.927 268 Q CB 0.494 29.244 28.738 0.019 0.000 1.154 268 Q HN 0.436 nan 8.270 nan 0.000 0.378 269 G N 2.089 110.918 108.800 0.049 0.000 2.234 269 G HA2 -0.265 3.694 3.960 -0.003 0.000 0.235 269 G HA3 -0.265 3.694 3.960 -0.003 0.000 0.235 269 G C 0.413 175.344 174.900 0.052 0.000 0.997 269 G CA 0.267 45.396 45.100 0.048 0.000 0.623 269 G HN 0.547 nan 8.290 nan 0.000 0.514 270 V N -0.117 119.827 119.914 0.049 0.000 2.721 270 V HA 0.515 4.634 4.120 -0.003 0.000 0.236 270 V C 0.928 177.067 176.094 0.074 0.000 1.116 270 V CA 1.346 63.676 62.300 0.050 0.000 1.148 270 V CB 0.364 32.203 31.823 0.028 0.000 0.886 270 V HN 0.425 nan 8.190 nan 0.000 0.490 271 L N 1.381 122.649 121.223 0.076 0.000 2.280 271 L HA 0.793 5.132 4.340 -0.003 0.000 0.287 271 L C 0.227 177.180 176.870 0.138 0.000 1.023 271 L CA 0.137 55.039 54.840 0.104 0.000 0.819 271 L CB 0.651 42.760 42.059 0.084 0.000 1.212 271 L HN 0.161 nan 8.230 nan 0.000 0.420 272 G N 3.324 112.230 108.800 0.177 0.000 2.488 272 G HA2 0.415 4.374 3.960 -0.003 0.000 0.318 272 G HA3 0.415 4.374 3.960 -0.003 0.000 0.318 272 G C -2.011 173.079 174.900 0.318 0.000 1.188 272 G CA -0.334 44.898 45.100 0.220 0.000 0.944 272 G HN 0.627 nan 8.290 nan 0.000 0.495 273 Y N -0.538 119.875 120.300 0.188 0.000 2.470 273 Y HA 0.620 5.169 4.550 -0.002 0.000 0.341 273 Y C -0.465 175.572 175.900 0.228 0.000 1.021 273 Y CA -0.692 57.550 58.100 0.235 0.000 1.025 273 Y CB 2.570 41.125 38.460 0.159 0.000 1.266 273 Y HN 0.764 nan 8.280 nan 0.000 0.448 274 T N 4.250 118.637 114.554 -0.279 0.000 2.923 274 T HA 0.353 4.701 4.350 -0.003 0.000 0.311 274 T C -0.660 173.890 174.700 -0.248 0.000 1.183 274 T CA -0.448 61.582 62.100 -0.117 0.000 1.020 274 T CB 1.533 70.457 68.868 0.095 0.000 1.165 274 T HN 0.861 nan 8.240 nan 0.000 0.482 275 E N 1.593 121.755 120.200 -0.064 0.000 2.660 275 E HA 0.183 4.531 4.350 -0.003 0.000 0.216 275 E C -0.692 175.922 176.600 0.023 0.000 0.986 275 E CA -0.375 56.020 56.400 -0.009 0.000 1.037 275 E CB 0.591 30.343 29.700 0.087 0.000 1.041 275 E HN 0.532 nan 8.360 nan 0.000 0.480 276 D N 1.031 121.440 120.400 0.015 0.000 2.354 276 D HA 0.067 4.705 4.640 -0.003 0.000 0.247 276 D C -0.472 175.825 176.300 -0.004 0.000 1.138 276 D CA -0.064 53.936 54.000 -0.000 0.000 0.958 276 D CB 0.804 41.588 40.800 -0.027 0.000 1.144 276 D HN -0.097 nan 8.370 nan 0.000 0.458 277 D N 0.321 120.709 120.400 -0.020 0.000 2.713 277 D HA 0.159 4.797 4.640 -0.003 0.000 0.229 277 D C -0.048 176.216 176.300 -0.060 0.000 1.136 277 D CA -0.242 53.747 54.000 -0.018 0.000 1.010 277 D CB 0.079 40.869 40.800 -0.018 0.000 1.084 277 D HN 0.086 nan 8.370 nan 0.000 0.495 278 V N -0.696 119.174 119.914 -0.074 0.000 2.953 278 V HA 0.625 4.744 4.120 -0.003 0.000 0.304 278 V C 0.487 176.449 176.094 -0.220 0.000 1.073 278 V CA -0.757 61.413 62.300 -0.217 0.000 1.064 278 V CB 1.303 32.946 31.823 -0.300 0.000 1.047 278 V HN 0.130 nan 8.190 nan 0.000 0.478 279 V N -0.074 119.605 119.914 -0.392 0.000 3.130 279 V HA 0.634 4.752 4.120 -0.003 0.000 0.310 279 V C 1.323 177.055 176.094 -0.603 0.000 1.158 279 V CA 0.054 62.146 62.300 -0.347 0.000 1.029 279 V CB 0.970 32.698 31.823 -0.158 0.000 1.057 279 V HN 1.384 nan 8.190 nan 0.000 0.436 280 S N 0.023 115.451 115.700 -0.454 0.000 2.389 280 S HA -0.259 4.210 4.470 -0.003 0.000 0.231 280 S C 1.663 176.153 174.600 -0.184 0.000 1.052 280 S CA 2.216 60.254 58.200 -0.270 0.000 1.053 280 S CB -1.345 61.947 63.200 0.153 0.000 0.886 280 S HN 1.010 nan 8.310 nan 0.000 0.456 281 C N 2.113 121.299 119.300 -0.190 0.000 2.419 281 C HA -0.015 4.444 4.460 -0.003 0.000 0.283 281 C C 2.133 176.957 174.990 -0.278 0.000 1.373 281 C CA 0.647 59.554 59.018 -0.185 0.000 1.781 281 C CB -1.515 26.131 27.740 -0.157 0.000 1.886 281 C HN 0.582 nan 8.230 nan 0.000 0.520 282 D N -0.058 120.061 120.400 -0.470 0.000 2.392 282 D HA -0.034 4.604 4.640 -0.003 0.000 0.228 282 D C 0.981 176.781 176.300 -0.833 0.000 1.003 282 D CA 0.973 54.569 54.000 -0.673 0.000 0.917 282 D CB -0.136 40.129 40.800 -0.892 0.000 0.890 282 D HN 0.482 nan 8.370 nan 0.000 0.532 283 F N -0.017 119.793 119.950 -0.233 0.000 2.706 283 F HA 0.131 4.657 4.527 -0.002 0.000 0.313 283 F C 0.870 176.611 175.800 -0.099 0.000 1.096 283 F CA -0.308 57.603 58.000 -0.147 0.000 1.219 283 F CB -0.012 38.906 39.000 -0.138 0.000 1.051 283 F HN -0.372 nan 8.300 nan 0.000 0.568 284 T N 0.626 115.166 114.554 -0.023 0.000 2.867 284 T HA 0.365 4.713 4.350 -0.003 0.000 0.297 284 T C 1.197 175.806 174.700 -0.152 0.000 0.989 284 T CA 0.999 63.054 62.100 -0.075 0.000 1.159 284 T CB 0.377 69.151 68.868 -0.157 0.000 0.928 284 T HN 0.605 nan 8.240 nan 0.000 0.538 285 G N 3.030 111.645 108.800 -0.307 0.000 2.136 285 G HA2 -0.208 3.750 3.960 -0.003 0.000 0.242 285 G HA3 -0.208 3.750 3.960 -0.003 0.000 0.242 285 G C -0.104 174.653 174.900 -0.239 0.000 0.989 285 G CA -0.102 44.513 45.100 -0.809 0.000 0.682 285 G HN 0.788 nan 8.290 nan 0.000 0.522 286 D N -0.096 120.357 120.400 0.089 0.000 2.308 286 D HA 0.295 4.933 4.640 -0.003 0.000 0.251 286 D C 1.390 177.932 176.300 0.403 0.000 1.127 286 D CA -0.574 53.582 54.000 0.260 0.000 0.876 286 D CB 0.526 41.520 40.800 0.323 0.000 1.176 286 D HN 0.004 nan 8.370 nan 0.000 0.446 287 N N 2.477 121.374 118.700 0.328 0.000 2.188 287 N HA -0.080 4.658 4.740 -0.003 0.000 0.184 287 N C 0.178 175.793 175.510 0.176 0.000 1.018 287 N CA 0.697 53.892 53.050 0.243 0.000 0.858 287 N CB -0.009 38.573 38.487 0.158 0.000 0.989 287 N HN 0.368 nan 8.380 nan 0.000 0.426 288 R N 0.117 120.724 120.500 0.179 0.000 2.694 288 R HA 0.153 4.491 4.340 -0.003 0.000 0.268 288 R C 1.456 177.851 176.300 0.159 0.000 1.061 288 R CA 0.057 56.245 56.100 0.147 0.000 1.133 288 R CB 0.286 30.674 30.300 0.148 0.000 1.020 288 R HN 0.009 nan 8.270 nan 0.000 0.475 289 S N -0.396 115.380 115.700 0.126 0.000 2.436 289 S HA -0.025 4.443 4.470 -0.003 0.000 0.228 289 S C 0.488 175.166 174.600 0.131 0.000 1.014 289 S CA 0.684 58.963 58.200 0.131 0.000 0.950 289 S CB 0.205 63.455 63.200 0.083 0.000 0.784 289 S HN 0.578 nan 8.310 nan 0.000 0.504 290 S N 0.217 115.987 115.700 0.118 0.000 2.592 290 S HA 0.571 5.039 4.470 -0.003 0.000 0.275 290 S C -1.834 172.838 174.600 0.120 0.000 1.169 290 S CA -0.778 57.487 58.200 0.108 0.000 0.958 290 S CB 0.431 63.670 63.200 0.065 0.000 1.095 290 S HN 0.093 nan 8.310 nan 0.000 0.471 291 I N 4.878 125.500 120.570 0.086 0.000 2.382 291 I HA 0.427 4.595 4.170 -0.003 0.000 0.286 291 I C -0.384 175.835 176.117 0.169 0.000 1.002 291 I CA -0.403 60.958 61.300 0.102 0.000 1.135 291 I CB 1.167 39.118 38.000 -0.081 0.000 1.288 291 I HN 0.657 nan 8.210 nan 0.000 0.448 292 F N 5.969 125.966 119.950 0.078 0.000 2.506 292 F HA 0.158 4.683 4.527 -0.002 0.000 0.371 292 F C 0.684 176.490 175.800 0.011 0.000 1.078 292 F CA 0.011 58.042 58.000 0.053 0.000 1.195 292 F CB 0.317 39.378 39.000 0.101 0.000 1.099 292 F HN 0.459 nan 8.300 nan 0.000 0.548 293 D N 5.859 126.006 120.400 -0.422 0.000 2.428 293 D HA 0.256 4.894 4.640 -0.003 0.000 0.221 293 D C 0.787 176.792 176.300 -0.492 0.000 1.123 293 D CA 0.220 54.093 54.000 -0.213 0.000 0.869 293 D CB 1.456 42.312 40.800 0.094 0.000 1.032 293 D HN 0.731 nan 8.370 nan 0.000 0.506 294 A N 5.089 127.717 122.820 -0.320 0.000 1.865 294 A HA -0.198 4.121 4.320 -0.003 0.000 0.217 294 A C 1.988 179.628 177.584 0.094 0.000 1.191 294 A CA 1.268 53.272 52.037 -0.055 0.000 0.623 294 A CB -0.176 18.820 19.000 -0.006 0.000 0.826 294 A HN 0.581 nan 8.150 nan 0.000 0.444 295 K N -0.505 119.916 120.400 0.035 0.000 2.211 295 K HA 0.010 4.329 4.320 -0.003 0.000 0.203 295 K C 2.105 178.695 176.600 -0.018 0.000 1.050 295 K CA 0.898 57.208 56.287 0.039 0.000 0.945 295 K CB -0.246 32.275 32.500 0.034 0.000 0.732 295 K HN 0.456 nan 8.250 nan 0.000 0.451 296 A N 1.537 124.332 122.820 -0.041 0.000 2.066 296 A HA 0.034 4.352 4.320 -0.003 0.000 0.218 296 A C 1.272 178.773 177.584 -0.137 0.000 1.157 296 A CA 0.884 52.878 52.037 -0.072 0.000 0.670 296 A CB -0.439 18.529 19.000 -0.054 0.000 0.804 296 A HN 0.304 nan 8.150 nan 0.000 0.453 297 G N -0.213 108.495 108.800 -0.154 0.000 2.539 297 G HA2 0.501 4.460 3.960 -0.003 0.000 0.258 297 G HA3 0.501 4.460 3.960 -0.003 0.000 0.258 297 G C -0.206 174.429 174.900 -0.442 0.000 1.202 297 G CA -0.142 44.839 45.100 -0.200 0.000 0.851 297 G HN 0.710 nan 8.290 nan 0.000 0.556 298 I N -1.740 118.611 120.570 -0.364 0.000 2.686 298 I HA 0.577 4.746 4.170 -0.003 0.000 0.295 298 I C -0.867 175.084 176.117 -0.277 0.000 1.114 298 I CA -1.107 59.974 61.300 -0.366 0.000 1.038 298 I CB 2.507 40.381 38.000 -0.209 0.000 1.238 298 I HN 0.442 nan 8.210 nan 0.000 0.420 299 Q N 3.352 123.011 119.800 -0.236 0.000 2.330 299 Q HA 0.371 4.709 4.340 -0.003 0.000 0.269 299 Q C -0.640 175.340 176.000 -0.034 0.000 1.022 299 Q CA -0.741 55.010 55.803 -0.086 0.000 0.796 299 Q CB 2.658 31.400 28.738 0.005 0.000 1.271 299 Q HN 0.873 nan 8.270 nan 0.000 0.450 300 L N 3.183 124.421 121.223 0.024 0.000 2.221 300 L HA 0.263 4.601 4.340 -0.003 0.000 0.202 300 L C 0.042 176.975 176.870 0.105 0.000 1.074 300 L CA 1.357 56.251 54.840 0.091 0.000 0.795 300 L CB 0.407 42.597 42.059 0.218 0.000 0.960 300 L HN 0.707 nan 8.230 nan 0.000 0.458 301 S N -2.710 113.071 115.700 0.135 0.000 2.705 301 S HA 0.341 4.809 4.470 -0.003 0.000 0.280 301 S C 0.366 175.021 174.600 0.092 0.000 1.174 301 S CA -0.766 57.496 58.200 0.105 0.000 0.823 301 S CB 1.081 64.346 63.200 0.108 0.000 1.162 301 S HN 0.080 nan 8.310 nan 0.000 0.487 302 K N 0.536 120.976 120.400 0.067 0.000 2.519 302 K HA -0.006 4.312 4.320 -0.003 0.000 0.196 302 K C 0.881 177.513 176.600 0.052 0.000 1.041 302 K CA 1.527 57.844 56.287 0.049 0.000 0.954 302 K CB -0.420 32.106 32.500 0.043 0.000 0.774 302 K HN 0.828 nan 8.250 nan 0.000 0.480 303 T N -3.236 111.375 114.554 0.095 0.000 3.144 303 T HA 0.181 4.530 4.350 -0.003 0.000 0.290 303 T C -0.411 174.425 174.700 0.228 0.000 0.966 303 T CA -0.577 61.594 62.100 0.119 0.000 0.907 303 T CB 0.025 68.956 68.868 0.104 0.000 1.152 303 T HN -0.058 nan 8.240 nan 0.000 0.532 304 F N 2.109 122.064 119.950 0.009 0.000 2.496 304 F HA 0.759 5.284 4.527 -0.003 0.000 0.341 304 F C -1.065 174.744 175.800 0.015 0.000 1.134 304 F CA -1.807 56.201 58.000 0.013 0.000 0.968 304 F CB 1.766 40.772 39.000 0.010 0.000 1.205 304 F HN 0.054 nan 8.300 nan 0.000 0.436 305 V N 6.099 125.857 119.914 -0.260 0.000 3.049 305 V HA 0.561 4.679 4.120 -0.003 0.000 0.309 305 V C -1.718 174.220 176.094 -0.259 0.000 1.148 305 V CA -0.781 61.398 62.300 -0.202 0.000 0.990 305 V CB 2.316 34.136 31.823 -0.005 0.000 1.039 305 V HN 0.717 nan 8.190 nan 0.000 0.430 306 K N 4.035 124.322 120.400 -0.187 0.000 2.307 306 K HA 0.751 5.069 4.320 -0.003 0.000 0.263 306 K C -1.891 174.680 176.600 -0.048 0.000 0.973 306 K CA -0.447 55.749 56.287 -0.152 0.000 0.846 306 K CB 1.881 34.275 32.500 -0.176 0.000 1.100 306 K HN 0.585 nan 8.250 nan 0.000 0.438 307 V N 4.708 124.617 119.914 -0.007 0.000 2.715 307 V HA 0.477 4.596 4.120 -0.003 0.000 0.310 307 V C -0.936 175.107 176.094 -0.085 0.000 1.054 307 V CA -0.726 61.604 62.300 0.050 0.000 0.928 307 V CB 2.120 34.082 31.823 0.231 0.000 1.007 307 V HN 0.581 nan 8.190 nan 0.000 0.437 308 V N 3.924 123.695 119.914 -0.238 0.000 2.604 308 V HA 0.676 4.795 4.120 -0.003 0.000 0.305 308 V C -0.292 175.576 176.094 -0.376 0.000 1.043 308 V CA -0.299 61.810 62.300 -0.319 0.000 0.888 308 V CB 2.016 33.623 31.823 -0.361 0.000 0.995 308 V HN 0.830 nan 8.190 nan 0.000 0.429 309 S N 3.523 119.027 115.700 -0.327 0.000 2.619 309 S HA 0.643 5.112 4.470 -0.003 0.000 0.280 309 S C -1.419 173.032 174.600 -0.249 0.000 1.150 309 S CA -0.578 57.496 58.200 -0.210 0.000 0.978 309 S CB 0.750 63.948 63.200 -0.004 0.000 1.041 309 S HN 0.532 nan 8.310 nan 0.000 0.485 310 W N 3.747 124.951 121.300 -0.160 0.000 2.253 310 W HA 0.657 5.316 4.660 -0.002 0.000 0.348 310 W C -0.267 176.224 176.519 -0.047 0.000 1.229 310 W CA -0.319 56.887 57.345 -0.232 0.000 1.335 310 W CB 0.519 29.489 29.460 -0.816 0.000 1.165 310 W HN 0.688 nan 8.180 nan 0.000 0.631 311 Y N -0.891 119.437 120.300 0.048 0.000 2.465 311 Y HA 0.272 4.820 4.550 -0.002 0.000 0.323 311 Y C -1.355 174.610 175.900 0.109 0.000 1.191 311 Y CA -1.591 56.540 58.100 0.053 0.000 1.082 311 Y CB 0.787 39.276 38.460 0.049 0.000 1.334 311 Y HN 0.308 nan 8.280 nan 0.000 0.449 312 D N 3.608 124.112 120.400 0.173 0.000 2.295 312 D HA 0.186 4.824 4.640 -0.003 0.000 0.248 312 D C 0.483 176.886 176.300 0.172 0.000 1.154 312 D CA 0.228 54.309 54.000 0.134 0.000 0.857 312 D CB 0.876 41.828 40.800 0.254 0.000 1.117 312 D HN 0.763 nan 8.370 nan 0.000 0.468 313 N N 3.846 122.553 118.700 0.012 0.000 2.081 313 N HA -0.289 4.450 4.740 -0.003 0.000 0.193 313 N C 1.059 176.712 175.510 0.238 0.000 1.015 313 N CA 2.019 55.123 53.050 0.090 0.000 0.891 313 N CB -0.250 38.244 38.487 0.012 0.000 1.076 313 N HN 0.615 nan 8.380 nan 0.000 0.607 314 E N -0.637 119.703 120.200 0.234 0.000 2.400 314 E HA 0.104 4.452 4.350 -0.003 0.000 0.195 314 E C 1.651 178.397 176.600 0.243 0.000 1.012 314 E CA 0.023 56.567 56.400 0.240 0.000 0.875 314 E CB -0.438 29.377 29.700 0.190 0.000 0.859 314 E HN 0.366 nan 8.360 nan 0.000 0.498 315 F N 1.549 121.544 119.950 0.075 0.000 2.128 315 F HA 0.064 4.590 4.527 -0.002 0.000 0.295 315 F C 2.240 178.072 175.800 0.053 0.000 1.100 315 F CA 1.737 59.713 58.000 -0.041 0.000 1.260 315 F CB -0.353 38.556 39.000 -0.152 0.000 1.009 315 F HN 0.140 nan 8.300 nan 0.000 0.476 316 G N -1.497 107.471 108.800 0.279 0.000 2.408 316 G HA2 -0.330 3.629 3.960 -0.003 0.000 0.217 316 G HA3 -0.330 3.629 3.960 -0.003 0.000 0.217 316 G C 1.501 176.471 174.900 0.116 0.000 1.150 316 G CA 0.796 46.009 45.100 0.188 0.000 0.776 316 G HN 0.469 nan 8.290 nan 0.000 0.542 317 Y N 2.252 122.589 120.300 0.061 0.000 2.165 317 Y HA -0.164 4.385 4.550 -0.003 0.000 0.286 317 Y C 3.072 178.955 175.900 -0.028 0.000 1.155 317 Y CA 1.769 59.891 58.100 0.036 0.000 1.164 317 Y CB -0.251 38.254 38.460 0.075 0.000 0.978 317 Y HN 0.226 nan 8.280 nan 0.000 0.513 318 S N -0.223 115.444 115.700 -0.055 0.000 2.382 318 S HA -0.256 4.212 4.470 -0.003 0.000 0.228 318 S C 1.851 176.301 174.600 -0.250 0.000 1.027 318 S CA 1.452 59.542 58.200 -0.183 0.000 0.991 318 S CB -0.335 62.745 63.200 -0.200 0.000 0.823 318 S HN 0.480 nan 8.310 nan 0.000 0.469 319 Q N 0.774 120.415 119.800 -0.265 0.000 2.124 319 Q HA 0.043 4.381 4.340 -0.003 0.000 0.202 319 Q C 2.231 178.128 176.000 -0.172 0.000 0.977 319 Q CA 1.073 56.748 55.803 -0.214 0.000 0.850 319 Q CB -0.007 28.626 28.738 -0.176 0.000 0.901 319 Q HN 0.146 nan 8.270 nan 0.000 0.429 320 R N -0.605 119.782 120.500 -0.187 0.000 2.115 320 R HA -0.048 4.290 4.340 -0.003 0.000 0.230 320 R C 2.140 178.293 176.300 -0.244 0.000 1.111 320 R CA 0.751 56.736 56.100 -0.191 0.000 0.976 320 R CB -0.942 29.247 30.300 -0.184 0.000 0.870 320 R HN 0.206 nan 8.270 nan 0.000 0.445 321 V N 1.599 121.314 119.914 -0.331 0.000 2.295 321 V HA -0.236 3.882 4.120 -0.003 0.000 0.246 321 V C 2.403 178.391 176.094 -0.176 0.000 1.049 321 V CA 1.506 63.641 62.300 -0.276 0.000 1.024 321 V CB -0.385 31.276 31.823 -0.269 0.000 0.648 321 V HN 0.114 nan 8.190 nan 0.000 0.447 322 I N 0.137 120.612 120.570 -0.158 0.000 2.226 322 I HA -0.204 3.965 4.170 -0.003 0.000 0.245 322 I C 2.323 178.366 176.117 -0.124 0.000 1.100 322 I CA 1.648 62.871 61.300 -0.128 0.000 1.374 322 I CB -1.423 36.510 38.000 -0.112 0.000 1.057 322 I HN 0.340 nan 8.210 nan 0.000 0.413 323 D N 0.758 121.086 120.400 -0.121 0.000 2.123 323 D HA -0.195 4.444 4.640 -0.003 0.000 0.196 323 D C 2.171 178.407 176.300 -0.106 0.000 0.992 323 D CA 1.027 54.966 54.000 -0.101 0.000 0.833 323 D CB -0.307 40.438 40.800 -0.092 0.000 0.954 323 D HN 0.214 nan 8.370 nan 0.000 0.455 324 L N 0.644 121.789 121.223 -0.130 0.000 2.056 324 L HA -0.067 4.271 4.340 -0.003 0.000 0.207 324 L C 2.094 178.860 176.870 -0.173 0.000 1.078 324 L CA 1.331 56.082 54.840 -0.149 0.000 0.749 324 L CB -0.421 41.551 42.059 -0.144 0.000 0.901 324 L HN 0.010 nan 8.230 nan 0.000 0.433 325 I N -0.697 119.778 120.570 -0.157 0.000 2.361 325 I HA -0.289 3.879 4.170 -0.003 0.000 0.251 325 I C 2.403 178.370 176.117 -0.249 0.000 1.133 325 I CA 1.193 62.383 61.300 -0.183 0.000 1.413 325 I CB -0.385 37.520 38.000 -0.158 0.000 1.073 325 I HN 0.292 nan 8.210 nan 0.000 0.424 326 K N -0.207 120.083 120.400 -0.183 0.000 2.025 326 K HA -0.229 4.089 4.320 -0.003 0.000 0.207 326 K C 2.193 178.703 176.600 -0.149 0.000 1.049 326 K CA 1.483 57.670 56.287 -0.166 0.000 0.933 326 K CB -0.309 32.126 32.500 -0.108 0.000 0.714 326 K HN 0.299 nan 8.250 nan 0.000 0.438 327 H N 0.940 119.883 119.070 -0.211 0.000 2.353 327 H HA -0.039 4.515 4.556 -0.003 0.000 0.300 327 H C 1.968 177.144 175.328 -0.255 0.000 1.090 327 H CA 1.887 57.812 56.048 -0.207 0.000 1.327 327 H CB 0.015 29.641 29.762 -0.227 0.000 1.383 327 H HN 0.056 nan 8.280 nan 0.000 0.508 328 M N -0.021 119.320 119.600 -0.432 0.000 2.067 328 M HA -0.221 4.257 4.480 -0.003 0.000 0.260 328 M C 2.390 178.556 176.300 -0.223 0.000 1.069 328 M CA 2.043 57.044 55.300 -0.498 0.000 1.117 328 M CB -0.245 32.120 32.600 -0.393 0.000 1.334 328 M HN 0.425 nan 8.290 nan 0.000 0.407 329 Q N -0.118 119.507 119.800 -0.290 0.000 2.170 329 Q HA -0.211 4.127 4.340 -0.003 0.000 0.203 329 Q C 2.004 177.906 176.000 -0.163 0.000 0.976 329 Q CA 1.287 56.926 55.803 -0.273 0.000 0.858 329 Q CB -0.256 28.207 28.738 -0.458 0.000 0.907 329 Q HN 0.470 nan 8.270 nan 0.000 0.433 330 K N 0.592 120.876 120.400 -0.194 0.000 2.001 330 K HA -0.122 4.196 4.320 -0.003 0.000 0.208 330 K C 1.963 178.485 176.600 -0.130 0.000 1.048 330 K CA 1.182 57.377 56.287 -0.153 0.000 0.932 330 K CB 0.074 32.473 32.500 -0.168 0.000 0.715 330 K HN 0.002 nan 8.250 nan 0.000 0.437 331 V N 1.899 121.702 119.914 -0.186 0.000 2.515 331 V HA -0.196 3.922 4.120 -0.003 0.000 0.250 331 V C 1.461 177.563 176.094 0.013 0.000 1.058 331 V CA 1.904 64.155 62.300 -0.082 0.000 1.064 331 V CB -0.453 31.345 31.823 -0.042 0.000 0.675 331 V HN 0.360 nan 8.190 nan 0.000 0.461 332 D N -0.200 120.230 120.400 0.050 0.000 2.224 332 D HA -0.058 4.581 4.640 -0.003 0.000 0.205 332 D C 2.039 178.365 176.300 0.044 0.000 0.965 332 D CA 1.124 55.178 54.000 0.089 0.000 0.852 332 D CB 0.006 40.919 40.800 0.188 0.000 0.947 332 D HN 0.352 nan 8.370 nan 0.000 0.494 333 S N -0.283 115.423 115.700 0.010 0.000 2.582 333 S HA 0.448 4.917 4.470 -0.003 0.000 0.234 333 S C 0.494 175.089 174.600 -0.009 0.000 0.961 333 S CA -0.410 57.791 58.200 0.002 0.000 0.953 333 S CB 0.618 63.812 63.200 -0.010 0.000 0.800 333 S HN 0.263 nan 8.310 nan 0.000 0.471 334 A N 0.000 122.813 122.820 -0.012 0.000 2.254 334 A HA 0.000 4.318 4.320 -0.003 0.000 0.244 334 A CA 0.000 52.028 52.037 -0.014 0.000 0.836 334 A CB 0.000 18.988 19.000 -0.021 0.000 0.831 334 A HN 0.000 nan 8.150 nan 0.000 0.486