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 2gsi_1_F DATA FIRST_RESID 2 DATA SEQUENCE VQLQQSGAEL VRSGASVKLS cTASGFNIKD YYMYWVKLRP EQGLEWIGWI DATA SEQUENCE PENGDTEYVP TFQGKVTMTA DTSSNTAYLQ LTSEDTAVYY cNAGVITMMD DATA SEQUENCE YWGQGTTVTT SSAKTTPPSV YPLAPGTAAX XXXXSMVTLG cLVKGYFPEP DATA SEQUENCE VTVXTWXXXX NSGSLSSGXV HTFPAVLQSX XDLYTLSSSV TVPSSXTWPX DATA SEQUENCE SQTVTXcNVA HPASSTKVDK KIXXVPR 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 2 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 176.100 176.094 0.010 0.000 1.182 2 V CA 0.000 62.292 62.300 -0.012 0.000 1.235 2 V CB 0.000 31.771 31.823 -0.086 0.000 1.184 3 Q N 3.963 123.769 119.800 0.011 0.000 2.721 3 Q HA 0.689 5.029 4.340 -0.001 0.000 0.282 3 Q C -2.535 173.487 176.000 0.037 0.000 0.932 3 Q CA -1.033 54.797 55.803 0.045 0.000 0.816 3 Q CB 2.277 31.034 28.738 0.032 0.000 1.506 3 Q HN 0.628 nan 8.270 nan 0.000 0.399 4 L N 2.581 123.845 121.223 0.068 0.000 2.353 4 L HA 0.424 4.764 4.340 -0.001 0.000 0.270 4 L C -0.778 176.104 176.870 0.021 0.000 1.003 4 L CA -0.652 54.206 54.840 0.029 0.000 0.862 4 L CB 1.707 43.806 42.059 0.066 0.000 1.221 4 L HN 0.741 nan 8.230 nan 0.000 0.430 5 Q N 3.390 123.182 119.800 -0.013 0.000 2.322 5 Q HA 0.268 4.607 4.340 -0.001 0.000 0.256 5 Q C -0.790 175.209 176.000 -0.001 0.000 0.960 5 Q CA -0.149 55.654 55.803 0.000 0.000 0.934 5 Q CB 1.161 29.892 28.738 -0.012 0.000 1.200 5 Q HN 0.481 nan 8.270 nan 0.000 0.435 6 Q N 2.038 121.852 119.800 0.023 0.000 2.235 6 Q HA 0.327 4.666 4.340 -0.001 0.000 0.250 6 Q C -0.280 175.743 176.000 0.038 0.000 0.909 6 Q CA -0.545 55.284 55.803 0.044 0.000 0.910 6 Q CB 1.419 30.199 28.738 0.070 0.000 1.223 6 Q HN 0.914 nan 8.270 nan 0.000 0.432 7 S N 0.756 116.488 115.700 0.053 0.000 2.559 7 S HA 0.118 4.588 4.470 -0.001 0.000 0.282 7 S C 0.675 175.286 174.600 0.018 0.000 1.336 7 S CA -0.402 57.820 58.200 0.036 0.000 1.037 7 S CB 0.363 63.594 63.200 0.052 0.000 0.853 7 S HN 0.723 nan 8.310 nan 0.000 0.523 8 G N 0.578 109.378 108.800 -0.001 0.000 2.631 8 G HA2 0.490 4.450 3.960 -0.001 0.000 0.271 8 G HA3 0.490 4.450 3.960 -0.001 0.000 0.271 8 G C 0.282 175.166 174.900 -0.026 0.000 1.302 8 G CA -0.477 44.612 45.100 -0.019 0.000 1.002 8 G HN 1.273 nan 8.290 nan 0.000 0.519 9 A N -0.950 121.843 122.820 -0.045 0.000 2.313 9 A HA 0.598 4.918 4.320 -0.001 0.000 0.261 9 A C 0.063 177.617 177.584 -0.050 0.000 1.090 9 A CA -0.164 51.843 52.037 -0.049 0.000 0.807 9 A CB 0.487 19.444 19.000 -0.073 0.000 1.055 9 A HN 0.493 nan 8.150 nan 0.000 0.492 10 E N 0.238 120.413 120.200 -0.041 0.000 2.241 10 E HA 0.384 4.733 4.350 -0.001 0.000 0.263 10 E C -1.846 174.738 176.600 -0.026 0.000 0.882 10 E CA -0.581 55.799 56.400 -0.034 0.000 0.769 10 E CB 1.904 31.584 29.700 -0.033 0.000 1.185 10 E HN 0.437 nan 8.360 nan 0.000 0.415 11 L N 4.378 125.588 121.223 -0.021 0.000 2.294 11 L HA 0.401 4.741 4.340 -0.001 0.000 0.283 11 L C -0.993 175.896 176.870 0.033 0.000 1.015 11 L CA -0.738 54.107 54.840 0.010 0.000 0.831 11 L CB 1.098 43.162 42.059 0.007 0.000 1.217 11 L HN 0.295 nan 8.230 nan 0.000 0.420 12 V N 2.183 122.124 119.914 0.045 0.000 2.962 12 V HA 0.659 4.778 4.120 -0.001 0.000 0.313 12 V C 0.163 176.285 176.094 0.048 0.000 1.099 12 V CA -1.122 61.197 62.300 0.033 0.000 0.971 12 V CB 1.679 33.504 31.823 0.002 0.000 1.028 12 V HN 0.672 nan 8.190 nan 0.000 0.430 13 R N 0.813 121.333 120.500 0.034 0.000 2.582 13 R HA 0.391 4.730 4.340 -0.001 0.000 0.271 13 R C 0.467 176.782 176.300 0.024 0.000 1.078 13 R CA -0.236 55.884 56.100 0.033 0.000 1.127 13 R CB 1.068 31.380 30.300 0.021 0.000 1.038 13 R HN 0.869 nan 8.270 nan 0.000 0.500 14 S N 0.555 116.270 115.700 0.025 0.000 2.596 14 S HA 0.131 4.600 4.470 -0.001 0.000 0.298 14 S C 1.136 175.740 174.600 0.006 0.000 1.255 14 S CA 1.311 59.521 58.200 0.017 0.000 1.083 14 S CB 0.214 63.423 63.200 0.015 0.000 0.837 14 S HN 0.833 nan 8.310 nan 0.000 0.499 15 G N 2.863 111.664 108.800 0.002 0.000 2.241 15 G HA2 -0.200 3.759 3.960 -0.001 0.000 0.244 15 G HA3 -0.200 3.759 3.960 -0.001 0.000 0.244 15 G C 0.377 175.268 174.900 -0.015 0.000 0.998 15 G CA 0.138 45.233 45.100 -0.007 0.000 0.621 15 G HN 1.241 nan 8.290 nan 0.000 0.519 16 A N -0.115 122.697 122.820 -0.014 0.000 2.325 16 A HA 0.756 5.075 4.320 -0.001 0.000 0.260 16 A C 0.876 178.438 177.584 -0.037 0.000 1.133 16 A CA 1.336 53.360 52.037 -0.023 0.000 0.801 16 A CB 0.565 19.555 19.000 -0.017 0.000 1.092 16 A HN 1.720 nan 8.150 nan 0.000 0.504 17 S N -2.105 113.565 115.700 -0.049 0.000 2.607 17 S HA 0.684 5.153 4.470 -0.001 0.000 0.303 17 S C -1.044 173.506 174.600 -0.083 0.000 1.086 17 S CA -0.165 57.992 58.200 -0.072 0.000 0.995 17 S CB 1.378 64.533 63.200 -0.076 0.000 1.084 17 S HN 1.823 nan 8.310 nan 0.000 0.507 18 V N 2.803 122.648 119.914 -0.116 0.000 3.120 18 V HA 0.621 4.741 4.120 -0.001 0.000 0.303 18 V C -1.682 174.314 176.094 -0.164 0.000 1.238 18 V CA -0.696 61.530 62.300 -0.123 0.000 1.008 18 V CB 2.284 34.039 31.823 -0.112 0.000 1.064 18 V HN 0.944 nan 8.190 nan 0.000 0.434 19 K N 5.350 125.666 120.400 -0.139 0.000 2.425 19 K HA 0.600 4.919 4.320 -0.001 0.000 0.259 19 K C -1.173 175.384 176.600 -0.071 0.000 0.978 19 K CA -0.559 55.647 56.287 -0.136 0.000 0.883 19 K CB 1.228 33.640 32.500 -0.145 0.000 1.110 19 K HN 0.652 nan 8.250 nan 0.000 0.436 20 L N 2.154 123.305 121.223 -0.122 0.000 2.375 20 L HA 0.375 4.714 4.340 -0.001 0.000 0.271 20 L C 0.585 177.540 176.870 0.142 0.000 1.107 20 L CA -0.531 54.291 54.840 -0.030 0.000 0.806 20 L CB 1.370 43.357 42.059 -0.119 0.000 1.146 20 L HN 0.595 nan 8.230 nan 0.000 0.447 21 S N 0.827 116.646 115.700 0.200 0.000 2.600 21 S HA 0.715 5.184 4.470 -0.001 0.000 0.300 21 S C -0.874 173.807 174.600 0.136 0.000 1.087 21 S CA -0.789 57.499 58.200 0.147 0.000 0.965 21 S CB 2.054 65.341 63.200 0.144 0.000 1.089 21 S HN 0.809 nan 8.310 nan 0.000 0.496 22 c N 2.360 120.963 118.600 0.004 0.000 2.607 22 c HA 0.800 5.370 4.570 -0.001 0.000 0.350 22 c C -0.550 173.450 174.090 -0.150 0.000 1.101 22 c CA 0.160 56.462 56.329 -0.046 0.000 1.282 22 c CB 0.255 42.689 42.510 -0.128 0.000 1.825 22 c HN 1.130 nan 8.230 nan 0.000 0.460 23 T N 4.580 119.053 114.554 -0.135 0.000 2.840 23 T HA 0.721 5.071 4.350 -0.001 0.000 0.287 23 T C -0.028 174.551 174.700 -0.201 0.000 0.991 23 T CA 0.229 62.227 62.100 -0.170 0.000 0.964 23 T CB 0.977 69.770 68.868 -0.125 0.000 0.954 23 T HN 1.542 nan 8.240 nan 0.000 0.438 24 A N 3.891 126.519 122.820 -0.319 0.000 2.354 24 A HA 0.730 5.049 4.320 -0.001 0.000 0.269 24 A C 0.216 177.535 177.584 -0.442 0.000 1.109 24 A CA -0.571 51.152 52.037 -0.523 0.000 0.800 24 A CB 0.352 18.729 19.000 -1.039 0.000 1.045 24 A HN 1.177 nan 8.150 nan 0.000 0.489 25 S N 0.433 115.911 115.700 -0.370 0.000 2.677 25 S HA 0.717 5.186 4.470 -0.001 0.000 0.283 25 S C 0.422 174.912 174.600 -0.182 0.000 1.159 25 S CA -0.074 57.974 58.200 -0.254 0.000 1.001 25 S CB 1.286 64.401 63.200 -0.140 0.000 1.032 25 S HN 2.421 nan 8.310 nan 0.000 0.487 26 G N 1.602 110.309 108.800 -0.156 0.000 2.352 26 G HA2 -0.071 3.888 3.960 -0.001 0.000 0.204 26 G HA3 -0.071 3.888 3.960 -0.001 0.000 0.204 26 G C -0.283 174.653 174.900 0.059 0.000 1.004 26 G CA 0.096 45.178 45.100 -0.030 0.000 0.648 26 G HN 1.480 nan 8.290 nan 0.000 0.491 27 F N 0.469 120.306 119.950 -0.188 0.000 2.685 27 F HA 0.719 5.245 4.527 -0.001 0.000 0.315 27 F C -0.711 175.035 175.800 -0.090 0.000 1.126 27 F CA -1.125 56.801 58.000 -0.123 0.000 0.950 27 F CB 0.818 39.704 39.000 -0.191 0.000 1.360 27 F HN 0.233 nan 8.300 nan 0.000 0.469 28 N N 1.182 119.912 118.700 0.051 0.000 2.421 28 N HA 0.357 5.097 4.740 -0.001 0.000 0.285 28 N C 0.258 175.841 175.510 0.122 0.000 1.027 28 N CA -0.770 52.247 53.050 -0.054 0.000 0.918 28 N CB 2.315 40.794 38.487 -0.013 0.000 1.152 28 N HN 0.840 nan 8.380 nan 0.000 0.485 29 I N 1.930 122.463 120.570 -0.061 0.000 2.367 29 I HA -0.336 3.834 4.170 -0.001 0.000 0.256 29 I C 1.923 178.132 176.117 0.153 0.000 1.132 29 I CA 1.475 62.811 61.300 0.060 0.000 1.397 29 I CB -0.087 37.875 38.000 -0.063 0.000 1.074 29 I HN 0.662 nan 8.210 nan 0.000 0.435 30 K N -0.144 120.317 120.400 0.103 0.000 2.362 30 K HA -0.124 4.196 4.320 -0.001 0.000 0.200 30 K C 0.795 177.423 176.600 0.046 0.000 1.046 30 K CA 0.874 57.195 56.287 0.056 0.000 0.952 30 K CB -0.074 32.443 32.500 0.028 0.000 0.753 30 K HN 0.313 nan 8.250 nan 0.000 0.466 31 D N -0.811 119.687 120.400 0.164 0.000 2.349 31 D HA 0.069 4.708 4.640 -0.001 0.000 0.214 31 D C -0.325 175.825 176.300 -0.250 0.000 1.063 31 D CA 0.436 54.432 54.000 -0.007 0.000 0.847 31 D CB 0.319 41.136 40.800 0.029 0.000 0.933 31 D HN 0.041 nan 8.370 nan 0.000 0.513 32 Y N -0.988 119.287 120.300 -0.043 0.000 2.662 32 Y HA 0.404 4.954 4.550 -0.001 0.000 0.335 32 Y C -0.331 175.430 175.900 -0.230 0.000 1.066 32 Y CA -1.249 56.807 58.100 -0.072 0.000 1.116 32 Y CB 0.618 39.130 38.460 0.087 0.000 1.308 32 Y HN -0.258 nan 8.280 nan 0.000 0.502 33 Y N 0.785 121.113 120.300 0.046 0.000 2.310 33 Y HA 0.453 5.002 4.550 -0.001 0.000 0.326 33 Y C -0.087 175.685 175.900 -0.214 0.000 1.151 33 Y CA -0.674 57.300 58.100 -0.209 0.000 1.195 33 Y CB 1.221 39.283 38.460 -0.664 0.000 1.210 33 Y HN 0.402 nan 8.280 nan 0.000 0.483 34 M N 3.863 123.472 119.600 0.014 0.000 2.101 34 M HA 0.381 4.861 4.480 -0.001 0.000 0.340 34 M C -1.733 174.505 176.300 -0.103 0.000 1.057 34 M CA -0.219 55.043 55.300 -0.063 0.000 0.984 34 M CB 0.373 32.949 32.600 -0.041 0.000 1.560 34 M HN 0.509 nan 8.290 nan 0.000 0.435 35 Y N 2.307 122.571 120.300 -0.060 0.000 2.419 35 Y HA 0.586 5.136 4.550 -0.001 0.000 0.328 35 Y C -1.029 174.638 175.900 -0.389 0.000 1.162 35 Y CA -0.331 57.747 58.100 -0.036 0.000 1.174 35 Y CB 1.034 39.503 38.460 0.015 0.000 1.228 35 Y HN 0.602 nan 8.280 nan 0.000 0.473 36 W N 0.718 121.991 121.300 -0.046 0.000 2.785 36 W HA 0.729 5.389 4.660 -0.001 0.000 0.333 36 W C -1.578 174.743 176.519 -0.330 0.000 1.062 36 W CA -0.789 56.472 57.345 -0.141 0.000 1.233 36 W CB 1.793 31.231 29.460 -0.037 0.000 1.413 36 W HN 0.108 nan 8.180 nan 0.000 0.489 37 V N 3.036 122.924 119.914 -0.042 0.000 2.656 37 V HA 0.416 4.536 4.120 -0.001 0.000 0.307 37 V C -0.345 175.761 176.094 0.020 0.000 1.051 37 V CA -1.520 60.666 62.300 -0.190 0.000 0.893 37 V CB 1.713 33.299 31.823 -0.396 0.000 0.999 37 V HN 0.435 nan 8.190 nan 0.000 0.426 38 K N 3.632 123.999 120.400 -0.054 0.000 2.159 38 K HA 0.692 5.012 4.320 -0.001 0.000 0.266 38 K C -1.367 175.202 176.600 -0.053 0.000 0.975 38 K CA -0.690 55.470 56.287 -0.212 0.000 0.865 38 K CB 1.534 33.926 32.500 -0.180 0.000 1.087 38 K HN 0.523 nan 8.250 nan 0.000 0.446 39 L N 5.242 126.413 121.223 -0.086 0.000 2.470 39 L HA 0.361 4.700 4.340 -0.001 0.000 0.253 39 L C -0.945 175.929 176.870 0.006 0.000 1.163 39 L CA -0.282 54.580 54.840 0.037 0.000 0.932 39 L CB 0.608 42.767 42.059 0.166 0.000 1.213 39 L HN 0.592 nan 8.230 nan 0.000 0.485 40 R N 3.366 123.875 120.500 0.014 0.000 2.537 40 R HA 0.299 4.638 4.340 -0.001 0.000 0.280 40 R C -2.209 174.119 176.300 0.047 0.000 1.058 40 R CA -1.478 54.640 56.100 0.030 0.000 1.057 40 R CB -0.198 30.133 30.300 0.051 0.000 0.973 40 R HN 0.367 nan 8.270 nan 0.000 0.438 41 P HA -0.044 nan 4.420 nan 0.000 0.268 41 P C -0.538 176.794 177.300 0.054 0.000 1.205 41 P CA 0.192 63.326 63.100 0.056 0.000 0.771 41 P CB 0.483 32.221 31.700 0.064 0.000 0.858 42 E N -0.991 119.239 120.200 0.050 0.000 2.604 42 E HA -0.298 4.051 4.350 -0.001 0.000 0.255 42 E C -0.017 176.610 176.600 0.045 0.000 1.164 42 E CA 1.120 57.546 56.400 0.045 0.000 0.737 42 E CB -0.848 28.878 29.700 0.043 0.000 1.317 42 E HN 0.539 nan 8.360 nan 0.000 0.417 43 Q N -1.859 117.971 119.800 0.050 0.000 3.017 43 Q HA 0.641 4.980 4.340 -0.001 0.000 0.299 43 Q C 0.432 176.469 176.000 0.061 0.000 1.046 43 Q CA -0.507 55.328 55.803 0.054 0.000 0.821 43 Q CB 1.313 30.086 28.738 0.059 0.000 1.481 43 Q HN 0.155 nan 8.270 nan 0.000 0.494 44 G N 0.066 108.910 108.800 0.074 0.000 2.667 44 G HA2 0.327 4.286 3.960 -0.001 0.000 0.250 44 G HA3 0.327 4.286 3.960 -0.001 0.000 0.250 44 G C -0.414 174.550 174.900 0.107 0.000 1.212 44 G CA -0.449 44.704 45.100 0.089 0.000 0.874 44 G HN 0.385 nan 8.290 nan 0.000 0.561 45 L N -0.232 121.069 121.223 0.130 0.000 2.464 45 L HA 0.376 4.715 4.340 -0.001 0.000 0.264 45 L C 0.468 177.480 176.870 0.237 0.000 1.199 45 L CA 0.233 55.175 54.840 0.171 0.000 0.818 45 L CB 0.605 42.794 42.059 0.217 0.000 1.102 45 L HN 0.511 nan 8.230 nan 0.000 0.473 46 E N 0.771 121.123 120.200 0.252 0.000 2.291 46 E HA 0.192 4.541 4.350 -0.001 0.000 0.276 46 E C -1.593 175.205 176.600 0.330 0.000 0.896 46 E CA -0.514 56.085 56.400 0.330 0.000 0.774 46 E CB 1.694 31.573 29.700 0.298 0.000 1.227 46 E HN 0.435 nan 8.360 nan 0.000 0.413 47 W N 5.443 126.849 121.300 0.177 0.000 2.388 47 W HA 0.171 4.830 4.660 -0.001 0.000 0.308 47 W C 0.691 177.308 176.519 0.163 0.000 1.263 47 W CA -0.142 57.312 57.345 0.182 0.000 1.286 47 W CB 0.619 30.191 29.460 0.188 0.000 1.294 47 W HN 0.684 nan 8.180 nan 0.000 0.493 48 I N 3.404 124.020 120.570 0.076 0.000 2.406 48 I HA 0.020 4.190 4.170 -0.001 0.000 0.249 48 I C 1.426 177.670 176.117 0.211 0.000 1.122 48 I CA 1.264 62.472 61.300 -0.153 0.000 1.431 48 I CB -0.222 37.508 38.000 -0.450 0.000 1.087 48 I HN 0.568 nan 8.210 nan 0.000 0.424 49 G N 0.089 109.111 108.800 0.371 0.000 2.291 49 G HA2 0.032 3.992 3.960 -0.001 0.000 0.249 49 G HA3 0.032 3.992 3.960 -0.001 0.000 0.249 49 G C -2.088 173.115 174.900 0.506 0.000 1.340 49 G CA -0.294 45.069 45.100 0.438 0.000 1.017 49 G HN 0.252 nan 8.290 nan 0.000 0.470 50 W N -0.953 120.488 121.300 0.235 0.000 3.146 50 W HA 0.784 5.444 4.660 -0.001 0.000 0.319 50 W C -1.184 175.370 176.519 0.059 0.000 1.258 50 W CA -0.881 56.523 57.345 0.098 0.000 1.189 50 W CB 0.709 30.092 29.460 -0.130 0.000 1.412 50 W HN 0.894 nan 8.180 nan 0.000 0.567 51 I N 1.327 122.145 120.570 0.413 0.000 4.442 51 I HA 0.584 4.754 4.170 -0.001 0.000 0.209 51 I C -2.139 174.319 176.117 0.568 0.000 1.016 51 I CA -2.057 59.455 61.300 0.353 0.000 1.579 51 I CB 2.527 40.662 38.000 0.225 0.000 1.300 51 I HN 0.195 nan 8.210 nan 0.000 0.409 52 P HA 0.191 nan 4.420 nan 0.000 0.531 52 P C 0.094 177.417 177.300 0.039 0.000 1.118 52 P CA -0.119 63.020 63.100 0.065 0.000 2.451 52 P CB 0.772 32.506 31.700 0.056 0.000 1.174 53 E N 1.059 121.266 120.200 0.012 0.000 2.268 53 E HA -0.136 4.213 4.350 -0.001 0.000 0.195 53 E C 0.938 177.552 176.600 0.024 0.000 0.995 53 E CA 1.569 57.970 56.400 0.002 0.000 0.836 53 E CB 0.028 29.706 29.700 -0.038 0.000 0.763 53 E HN 0.167 nan 8.360 nan 0.000 0.491 54 N N -2.962 115.767 118.700 0.049 0.000 1.986 54 N HA 0.071 4.811 4.740 -0.001 0.000 0.227 54 N C 0.841 176.392 175.510 0.068 0.000 1.387 54 N CA 0.651 53.735 53.050 0.057 0.000 0.810 54 N CB 0.463 38.988 38.487 0.063 0.000 1.140 54 N HN 0.092 nan 8.380 nan 0.000 0.504 55 G N 0.150 109.000 108.800 0.083 0.000 2.179 55 G HA2 -0.268 3.691 3.960 -0.001 0.000 0.260 55 G HA3 -0.268 3.691 3.960 -0.001 0.000 0.260 55 G C -0.781 174.150 174.900 0.051 0.000 0.977 55 G CA 0.264 45.406 45.100 0.070 0.000 0.641 55 G HN 0.445 nan 8.290 nan 0.000 0.533 56 D N 1.819 122.271 120.400 0.087 0.000 2.487 56 D HA 0.430 5.069 4.640 -0.001 0.000 0.243 56 D C 1.098 177.325 176.300 -0.122 0.000 1.154 56 D CA 1.556 55.586 54.000 0.050 0.000 0.876 56 D CB 0.894 41.833 40.800 0.232 0.000 1.161 56 D HN 0.587 nan 8.370 nan 0.000 0.478 57 T N -0.390 113.930 114.554 -0.390 0.000 2.924 57 T HA 0.681 5.030 4.350 -0.001 0.000 0.291 57 T C -0.382 173.614 174.700 -1.173 0.000 1.045 57 T CA -1.053 60.553 62.100 -0.824 0.000 1.015 57 T CB 2.644 71.109 68.868 -0.672 0.000 1.103 57 T HN 0.292 nan 8.240 nan 0.000 0.496 58 E N 0.750 119.966 120.200 -1.641 0.000 2.291 58 E HA 0.413 4.763 4.350 -0.001 0.000 0.276 58 E C -1.776 174.323 176.600 -0.836 0.000 0.896 58 E CA -0.733 54.986 56.400 -1.134 0.000 0.774 58 E CB 1.769 31.008 29.700 -0.769 0.000 1.227 58 E HN 0.761 nan 8.360 nan 0.000 0.413 59 Y N 1.188 121.386 120.300 -0.170 0.000 2.446 59 Y HA 0.406 4.956 4.550 -0.001 0.000 0.338 59 Y C 0.287 176.246 175.900 0.099 0.000 1.055 59 Y CA -1.345 56.745 58.100 -0.017 0.000 1.101 59 Y CB 1.566 40.036 38.460 0.016 0.000 1.221 59 Y HN 0.173 nan 8.280 nan 0.000 0.460 60 V N 4.223 124.363 119.914 0.377 0.000 2.655 60 V HA -0.033 4.086 4.120 -0.001 0.000 0.300 60 V C -1.547 174.732 176.094 0.308 0.000 1.044 60 V CA -1.003 61.506 62.300 0.348 0.000 1.095 60 V CB 0.978 33.064 31.823 0.438 0.000 0.952 60 V HN 0.712 nan 8.190 nan 0.000 0.485 61 P HA -0.167 nan 4.420 nan 0.000 0.218 61 P C 1.587 178.929 177.300 0.070 0.000 1.152 61 P CA 1.547 64.721 63.100 0.124 0.000 0.857 61 P CB -0.029 31.724 31.700 0.088 0.000 0.787 62 T N -2.466 112.110 114.554 0.037 0.000 2.977 62 T HA -0.091 4.259 4.350 -0.001 0.000 0.271 62 T C 0.939 175.374 174.700 -0.441 0.000 1.105 62 T CA 1.139 63.112 62.100 -0.211 0.000 1.116 62 T CB -0.669 68.006 68.868 -0.323 0.000 0.878 62 T HN 0.161 nan 8.240 nan 0.000 0.509 63 F N -0.408 119.577 119.950 0.058 0.000 2.767 63 F HA 0.354 4.880 4.527 -0.001 0.000 0.323 63 F C 0.905 176.677 175.800 -0.047 0.000 1.091 63 F CA -0.883 57.122 58.000 0.009 0.000 1.192 63 F CB 0.422 39.437 39.000 0.024 0.000 1.056 63 F HN -0.089 nan 8.300 nan 0.000 0.571 64 Q N 0.758 120.645 119.800 0.146 0.000 2.255 64 Q HA 0.389 4.729 4.340 -0.001 0.000 0.280 64 Q C 1.047 177.066 176.000 0.031 0.000 1.068 64 Q CA 1.330 57.195 55.803 0.103 0.000 0.911 64 Q CB 0.521 29.338 28.738 0.133 0.000 1.157 64 Q HN 0.508 nan 8.270 nan 0.000 0.380 65 G N 3.516 112.310 108.800 -0.010 0.000 2.175 65 G HA2 -0.297 3.662 3.960 -0.001 0.000 0.244 65 G HA3 -0.297 3.662 3.960 -0.001 0.000 0.244 65 G C 0.695 175.568 174.900 -0.045 0.000 0.982 65 G CA 0.497 45.583 45.100 -0.023 0.000 0.641 65 G HN 0.594 nan 8.290 nan 0.000 0.527 66 K N -0.284 120.084 120.400 -0.052 0.000 2.399 66 K HA 0.592 4.911 4.320 -0.001 0.000 0.196 66 K C 0.597 177.133 176.600 -0.106 0.000 1.117 66 K CA 1.035 57.302 56.287 -0.033 0.000 0.965 66 K CB 0.776 33.310 32.500 0.057 0.000 0.983 66 K HN 0.470 nan 8.250 nan 0.000 0.531 67 V N 0.418 120.190 119.914 -0.237 0.000 3.040 67 V HA 0.514 4.634 4.120 -0.001 0.000 0.312 67 V C -1.069 174.693 176.094 -0.553 0.000 1.115 67 V CA -0.891 61.170 62.300 -0.397 0.000 0.998 67 V CB 2.250 33.789 31.823 -0.474 0.000 1.042 67 V HN 0.152 nan 8.190 nan 0.000 0.433 68 T N 3.861 118.174 114.554 -0.402 0.000 2.937 68 T HA 0.617 4.966 4.350 -0.001 0.000 0.297 68 T C -0.565 174.066 174.700 -0.115 0.000 0.991 68 T CA -0.380 61.582 62.100 -0.229 0.000 0.990 68 T CB 1.283 70.093 68.868 -0.096 0.000 0.991 68 T HN 0.462 nan 8.240 nan 0.000 0.440 69 M N 2.754 122.427 119.600 0.123 0.000 2.423 69 M HA 0.674 5.154 4.480 -0.001 0.000 0.335 69 M C -0.212 176.199 176.300 0.185 0.000 1.177 69 M CA -0.527 54.872 55.300 0.165 0.000 1.038 69 M CB 2.000 34.785 32.600 0.307 0.000 1.641 69 M HN 0.726 nan 8.290 nan 0.000 0.455 70 T N -0.376 114.302 114.554 0.206 0.000 3.012 70 T HA 0.788 5.138 4.350 -0.001 0.000 0.330 70 T C -1.220 173.620 174.700 0.233 0.000 1.321 70 T CA -1.029 61.188 62.100 0.195 0.000 1.067 70 T CB 1.542 70.518 68.868 0.181 0.000 1.235 70 T HN 0.762 nan 8.240 nan 0.000 0.479 71 A N 1.470 124.393 122.820 0.171 0.000 2.337 71 A HA 0.757 5.077 4.320 -0.001 0.000 0.329 71 A C -0.846 176.814 177.584 0.127 0.000 1.146 71 A CA -0.646 51.469 52.037 0.129 0.000 0.800 71 A CB 1.238 20.292 19.000 0.090 0.000 1.220 71 A HN 0.838 nan 8.150 nan 0.000 0.472 72 D N 2.118 122.583 120.400 0.109 0.000 2.472 72 D HA 0.237 4.876 4.640 -0.001 0.000 0.234 72 D C 1.287 177.606 176.300 0.032 0.000 1.088 72 D CA 0.308 54.370 54.000 0.104 0.000 0.882 72 D CB 0.954 41.871 40.800 0.196 0.000 1.037 72 D HN 0.491 nan 8.370 nan 0.000 0.520 73 T N -0.108 114.460 114.554 0.023 0.000 3.072 73 T HA -0.057 4.292 4.350 -0.001 0.000 0.266 73 T C 1.637 176.330 174.700 -0.011 0.000 1.127 73 T CA 0.738 62.835 62.100 -0.004 0.000 1.107 73 T CB 0.073 68.943 68.868 0.004 0.000 0.910 73 T HN 0.112 nan 8.240 nan 0.000 0.513 74 S N 2.322 118.024 115.700 0.003 0.000 2.345 74 S HA -0.069 4.400 4.470 -0.001 0.000 0.220 74 S C 2.230 176.823 174.600 -0.013 0.000 1.031 74 S CA 1.534 59.733 58.200 -0.002 0.000 0.996 74 S CB -0.486 62.720 63.200 0.011 0.000 0.882 74 S HN 0.854 nan 8.310 nan 0.000 0.445 75 S N 1.182 116.880 115.700 -0.003 0.000 2.671 75 S HA 0.135 4.605 4.470 -0.001 0.000 0.220 75 S C 0.603 175.167 174.600 -0.060 0.000 0.951 75 S CA 0.438 58.628 58.200 -0.017 0.000 0.932 75 S CB -0.589 62.624 63.200 0.021 0.000 0.777 75 S HN 0.436 nan 8.310 nan 0.000 0.508 76 N N 0.500 119.156 118.700 -0.073 0.000 2.693 76 N HA -0.161 4.579 4.740 -0.001 0.000 0.249 76 N C -0.719 174.690 175.510 -0.169 0.000 1.119 76 N CA 1.389 54.362 53.050 -0.128 0.000 0.717 76 N CB -1.818 36.569 38.487 -0.167 0.000 1.071 76 N HN 0.581 nan 8.380 nan 0.000 0.555 77 T N -0.508 113.954 114.554 -0.152 0.000 2.932 77 T HA 0.870 5.219 4.350 -0.001 0.000 0.289 77 T C -0.240 174.266 174.700 -0.323 0.000 1.039 77 T CA 0.057 62.007 62.100 -0.250 0.000 1.024 77 T CB 1.804 70.514 68.868 -0.263 0.000 1.090 77 T HN 0.398 nan 8.240 nan 0.000 0.496 78 A N 1.457 124.039 122.820 -0.396 0.000 2.423 78 A HA 0.850 5.170 4.320 -0.001 0.000 0.304 78 A C -1.950 175.447 177.584 -0.312 0.000 1.104 78 A CA -0.696 51.193 52.037 -0.246 0.000 0.757 78 A CB 1.131 20.136 19.000 0.009 0.000 1.313 78 A HN 0.851 nan 8.150 nan 0.000 0.423 79 Y N 0.052 120.528 120.300 0.293 0.000 2.386 79 Y HA 0.531 5.081 4.550 -0.001 0.000 0.334 79 Y C -0.639 175.177 175.900 -0.139 0.000 1.002 79 Y CA -0.616 57.541 58.100 0.095 0.000 1.068 79 Y CB 2.329 40.796 38.460 0.012 0.000 1.203 79 Y HN 0.607 nan 8.280 nan 0.000 0.443 80 L N 4.479 125.460 121.223 -0.404 0.000 2.294 80 L HA 0.473 4.813 4.340 -0.001 0.000 0.283 80 L C -0.701 175.886 176.870 -0.473 0.000 1.015 80 L CA -0.210 54.156 54.840 -0.791 0.000 0.831 80 L CB 1.286 42.292 42.059 -1.755 0.000 1.217 80 L HN 0.686 nan 8.230 nan 0.000 0.420 81 Q N 4.244 123.844 119.800 -0.334 0.000 2.215 81 Q HA 0.843 5.183 4.340 -0.001 0.000 0.256 81 Q C -1.781 174.041 176.000 -0.296 0.000 0.972 81 Q CA -0.758 54.882 55.803 -0.271 0.000 0.889 81 Q CB 1.534 30.158 28.738 -0.190 0.000 1.281 81 Q HN 0.762 nan 8.270 nan 0.000 0.456 82 L N 1.126 122.342 121.223 -0.011 0.000 2.703 82 L HA 0.323 4.662 4.340 -0.001 0.000 0.257 82 L C -0.698 176.183 176.870 0.017 0.000 0.923 82 L CA -0.615 54.229 54.840 0.006 0.000 0.936 82 L CB 2.310 44.370 42.059 0.002 0.000 1.482 82 L HN 0.847 nan 8.230 nan 0.000 0.432 83 T N -3.056 111.516 114.554 0.030 0.000 2.905 83 T HA 0.357 4.706 4.350 -0.001 0.000 0.283 83 T C 1.099 175.829 174.700 0.050 0.000 1.031 83 T CA 0.060 62.179 62.100 0.032 0.000 1.002 83 T CB 1.639 70.520 68.868 0.023 0.000 1.200 83 T HN 0.652 nan 8.240 nan 0.000 0.560 84 S N -0.358 115.370 115.700 0.048 0.000 2.419 84 S HA -0.169 4.300 4.470 -0.001 0.000 0.235 84 S C 1.703 176.346 174.600 0.071 0.000 1.019 84 S CA 1.499 59.735 58.200 0.061 0.000 0.982 84 S CB -0.869 62.361 63.200 0.049 0.000 0.789 84 S HN 0.776 nan 8.310 nan 0.000 0.490 85 E N 1.856 122.092 120.200 0.061 0.000 2.130 85 E HA -0.156 4.193 4.350 -0.001 0.000 0.196 85 E C 1.185 177.850 176.600 0.108 0.000 0.998 85 E CA 1.710 58.151 56.400 0.068 0.000 0.806 85 E CB -0.287 29.440 29.700 0.044 0.000 0.738 85 E HN 0.666 nan 8.360 nan 0.000 0.459 86 D N -0.559 119.919 120.400 0.130 0.000 2.340 86 D HA -0.025 4.614 4.640 -0.001 0.000 0.220 86 D C -0.083 176.361 176.300 0.241 0.000 1.039 86 D CA 0.319 54.446 54.000 0.212 0.000 0.866 86 D CB -0.040 40.867 40.800 0.179 0.000 0.913 86 D HN 0.030 nan 8.370 nan 0.000 0.523 87 T N 1.788 116.440 114.554 0.164 0.000 2.736 87 T HA 0.347 4.697 4.350 -0.001 0.000 0.275 87 T C 0.198 174.971 174.700 0.121 0.000 0.962 87 T CA 0.138 62.328 62.100 0.150 0.000 1.214 87 T CB 0.248 69.189 68.868 0.120 0.000 0.904 87 T HN 0.163 nan 8.240 nan 0.000 0.529 88 A N 3.491 126.384 122.820 0.121 0.000 2.566 88 A HA 0.642 4.961 4.320 -0.001 0.000 0.290 88 A C -1.017 176.531 177.584 -0.060 0.000 1.071 88 A CA -0.788 51.227 52.037 -0.038 0.000 0.658 88 A CB 1.014 19.864 19.000 -0.249 0.000 1.285 88 A HN 0.511 nan 8.150 nan 0.000 0.427 89 V N 0.996 120.827 119.914 -0.137 0.000 2.465 89 V HA 0.448 4.567 4.120 -0.001 0.000 0.279 89 V C -1.093 174.803 176.094 -0.330 0.000 1.045 89 V CA -0.047 62.163 62.300 -0.151 0.000 0.938 89 V CB 0.759 32.499 31.823 -0.137 0.000 0.986 89 V HN 0.672 nan 8.190 nan 0.000 0.467 90 Y N 3.918 124.141 120.300 -0.128 0.000 2.335 90 Y HA 0.598 5.148 4.550 -0.001 0.000 0.338 90 Y C -0.450 175.420 175.900 -0.050 0.000 0.977 90 Y CA -0.537 57.568 58.100 0.009 0.000 1.114 90 Y CB 1.424 39.922 38.460 0.064 0.000 1.182 90 Y HN 0.524 nan 8.280 nan 0.000 0.463 91 Y N 1.970 122.451 120.300 0.302 0.000 2.393 91 Y HA 0.489 5.038 4.550 -0.001 0.000 0.341 91 Y C 0.097 175.956 175.900 -0.069 0.000 0.988 91 Y CA -1.318 56.889 58.100 0.177 0.000 1.078 91 Y CB 1.301 39.924 38.460 0.272 0.000 1.203 91 Y HN 0.724 nan 8.280 nan 0.000 0.453 92 c N 2.505 120.953 118.600 -0.253 0.000 2.370 92 c HA 0.657 5.227 4.570 -0.001 0.000 0.354 92 c C -0.223 173.497 174.090 -0.616 0.000 1.218 92 c CA -0.686 55.116 56.329 -0.878 0.000 2.154 92 c CB 0.670 42.411 42.510 -1.282 0.000 2.391 92 c HN 0.952 nan 8.230 nan 0.000 0.540 93 N N 1.906 120.170 118.700 -0.727 0.000 2.533 93 N HA 0.442 5.182 4.740 -0.001 0.000 0.289 93 N C -0.936 174.391 175.510 -0.305 0.000 1.103 93 N CA -0.052 52.510 53.050 -0.814 0.000 0.877 93 N CB 1.983 39.421 38.487 -1.749 0.000 1.419 93 N HN 1.101 nan 8.380 nan 0.000 0.517 94 A N 2.437 125.158 122.820 -0.164 0.000 2.310 94 A HA 0.668 4.988 4.320 -0.001 0.000 0.300 94 A C 0.374 178.070 177.584 0.187 0.000 1.269 94 A CA -0.100 51.961 52.037 0.039 0.000 0.909 94 A CB 0.111 19.082 19.000 -0.048 0.000 1.144 94 A HN 0.705 nan 8.150 nan 0.000 0.540 95 G N 0.070 109.157 108.800 0.478 0.000 2.706 95 G HA2 0.628 4.588 3.960 -0.001 0.000 0.297 95 G HA3 0.628 4.588 3.960 -0.001 0.000 0.297 95 G C -1.543 173.659 174.900 0.503 0.000 1.403 95 G CA -0.209 45.181 45.100 0.484 0.000 0.954 95 G HN 1.547 nan 8.290 nan 0.000 0.500 96 V N 1.490 121.552 119.914 0.248 0.000 3.178 96 V HA 0.669 4.789 4.120 -0.001 0.000 0.302 96 V C -1.522 174.599 176.094 0.045 0.000 1.262 96 V CA -1.035 61.344 62.300 0.131 0.000 1.030 96 V CB 2.200 33.933 31.823 -0.150 0.000 1.074 96 V HN 0.641 nan 8.190 nan 0.000 0.438 97 I N 4.168 124.767 120.570 0.047 0.000 2.359 97 I HA 0.299 4.469 4.170 -0.001 0.000 0.284 97 I C 0.753 176.855 176.117 -0.026 0.000 1.018 97 I CA -0.160 61.141 61.300 0.001 0.000 1.173 97 I CB 1.037 39.039 38.000 0.003 0.000 1.326 97 I HN 0.893 nan 8.210 nan 0.000 0.462 98 T N 3.585 118.109 114.554 -0.050 0.000 2.923 98 T HA 0.005 4.354 4.350 -0.001 0.000 0.304 98 T C 1.164 175.843 174.700 -0.035 0.000 1.044 98 T CA -0.317 61.751 62.100 -0.053 0.000 1.141 98 T CB 0.563 69.400 68.868 -0.051 0.000 1.023 98 T HN 0.460 nan 8.240 nan 0.000 0.533 99 M N 2.445 122.025 119.600 -0.033 0.000 2.826 99 M HA 0.067 4.547 4.480 -0.001 0.000 0.217 99 M C 0.066 176.352 176.300 -0.023 0.000 1.049 99 M CA 0.588 55.873 55.300 -0.025 0.000 1.052 99 M CB -1.432 31.155 32.600 -0.022 0.000 1.709 99 M HN 0.835 nan 8.290 nan 0.000 0.529 100 M N 0.314 119.892 119.600 -0.036 0.000 7.101 100 M HA -0.186 4.294 4.480 -0.001 0.000 0.157 100 M C -0.495 175.750 176.300 -0.090 0.000 0.639 100 M CA 0.916 56.155 55.300 -0.102 0.000 1.294 100 M CB -0.506 32.050 32.600 -0.074 0.000 0.561 100 M HN 0.453 nan 8.290 nan 0.000 0.190 101 D N 0.728 120.946 120.400 -0.303 0.000 2.756 101 D HA 0.690 5.329 4.640 -0.001 0.000 0.226 101 D C -1.796 174.157 176.300 -0.579 0.000 1.186 101 D CA -0.488 53.363 54.000 -0.248 0.000 0.845 101 D CB 1.047 41.844 40.800 -0.005 0.000 1.610 101 D HN 0.547 nan 8.370 nan 0.000 0.465 102 Y N -0.116 120.126 120.300 -0.097 0.000 2.524 102 Y HA 0.630 5.179 4.550 -0.001 0.000 0.344 102 Y C -0.692 175.178 175.900 -0.050 0.000 1.012 102 Y CA -0.854 57.217 58.100 -0.049 0.000 1.068 102 Y CB 2.137 40.444 38.460 -0.255 0.000 1.249 102 Y HN 0.305 nan 8.280 nan 0.000 0.468 103 W N 0.288 121.648 121.300 0.100 0.000 2.915 103 W HA 0.656 5.316 4.660 -0.001 0.000 0.337 103 W C 0.212 176.780 176.519 0.082 0.000 1.102 103 W CA -0.999 56.377 57.345 0.051 0.000 1.224 103 W CB 1.776 31.233 29.460 -0.005 0.000 1.416 103 W HN 0.694 nan 8.180 nan 0.000 0.503 104 G N 1.295 110.260 108.800 0.276 0.000 2.588 104 G HA2 0.270 4.230 3.960 -0.001 0.000 0.281 104 G HA3 0.270 4.230 3.960 -0.001 0.000 0.281 104 G C 0.349 175.444 174.900 0.324 0.000 1.236 104 G CA -0.360 44.868 45.100 0.213 0.000 0.969 104 G HN 0.466 nan 8.290 nan 0.000 0.504 105 Q N -0.075 119.853 119.800 0.213 0.000 2.280 105 Q HA 0.288 4.627 4.340 -0.001 0.000 0.202 105 Q C 0.679 176.766 176.000 0.146 0.000 0.903 105 Q CA 0.572 56.503 55.803 0.213 0.000 0.948 105 Q CB -0.526 28.280 28.738 0.114 0.000 1.058 105 Q HN 1.748 nan 8.270 nan 0.000 0.493 106 G N 0.760 109.566 108.800 0.010 0.000 2.764 106 G HA2 -0.184 3.775 3.960 -0.001 0.000 0.686 106 G HA3 -0.184 3.775 3.960 -0.001 0.000 0.686 106 G C -0.878 173.903 174.900 -0.198 0.000 1.258 106 G CA -0.125 44.654 45.100 -0.535 0.000 0.846 106 G HN 0.257 nan 8.290 nan 0.000 0.596 107 T N 1.576 116.055 114.554 -0.125 0.000 2.779 107 T HA 0.628 4.977 4.350 -0.001 0.000 0.280 107 T C 0.734 175.432 174.700 -0.004 0.000 0.987 107 T CA 0.462 62.552 62.100 -0.017 0.000 0.966 107 T CB 1.461 70.366 68.868 0.062 0.000 0.933 107 T HN 1.349 nan 8.240 nan 0.000 0.442 108 T N 2.666 117.209 114.554 -0.020 0.000 2.749 108 T HA 0.498 4.847 4.350 -0.001 0.000 0.295 108 T C -0.358 174.366 174.700 0.041 0.000 0.936 108 T CA -0.497 61.604 62.100 0.003 0.000 1.060 108 T CB -0.051 68.798 68.868 -0.032 0.000 0.904 108 T HN 0.281 nan 8.240 nan 0.000 0.500 109 V N 5.496 125.479 119.914 0.114 0.000 2.409 109 V HA 0.499 4.618 4.120 -0.001 0.000 0.291 109 V C 0.325 176.482 176.094 0.106 0.000 1.020 109 V CA -0.730 61.636 62.300 0.109 0.000 0.848 109 V CB 1.887 33.802 31.823 0.154 0.000 0.990 109 V HN 1.047 nan 8.190 nan 0.000 0.430 110 T N 2.922 117.517 114.554 0.069 0.000 2.815 110 T HA 0.355 4.705 4.350 -0.001 0.000 0.289 110 T C 0.121 174.885 174.700 0.107 0.000 1.000 110 T CA -0.438 61.718 62.100 0.093 0.000 0.958 110 T CB 1.040 69.943 68.868 0.058 0.000 0.944 110 T HN 0.770 nan 8.240 nan 0.000 0.442 111 T N 1.023 115.649 114.554 0.119 0.000 3.151 111 T HA 0.546 4.895 4.350 -0.001 0.000 0.332 111 T C 0.077 174.850 174.700 0.122 0.000 1.245 111 T CA -0.677 61.484 62.100 0.102 0.000 1.019 111 T CB 0.306 69.222 68.868 0.081 0.000 1.109 111 T HN 0.367 nan 8.240 nan 0.000 0.621 112 S N 1.187 116.982 115.700 0.158 0.000 2.536 112 S HA 0.523 4.992 4.470 -0.001 0.000 0.287 112 S C 0.064 174.733 174.600 0.115 0.000 1.101 112 S CA -0.777 57.518 58.200 0.159 0.000 0.950 112 S CB 1.388 64.771 63.200 0.306 0.000 1.056 112 S HN 0.497 nan 8.310 nan 0.000 0.481 113 S N 2.762 118.490 115.700 0.047 0.000 2.979 113 S HA 0.575 5.044 4.470 -0.001 0.000 0.210 113 S C 0.041 174.627 174.600 -0.023 0.000 1.364 113 S CA -0.467 57.748 58.200 0.025 0.000 1.208 113 S CB 0.011 63.216 63.200 0.009 0.000 1.167 113 S HN 0.773 nan 8.310 nan 0.000 0.519 114 A N 1.969 124.765 122.820 -0.040 0.000 2.344 114 A HA 0.786 5.105 4.320 -0.001 0.000 0.307 114 A C -0.368 177.218 177.584 0.004 0.000 1.151 114 A CA -0.933 51.007 52.037 -0.163 0.000 0.842 114 A CB 1.135 19.786 19.000 -0.581 0.000 1.350 114 A HN 0.394 nan 8.150 nan 0.000 0.459 115 K N 0.310 120.709 120.400 -0.001 0.000 2.203 115 K HA 0.430 4.749 4.320 -0.001 0.000 0.251 115 K C -0.917 175.825 176.600 0.237 0.000 0.944 115 K CA -0.547 55.809 56.287 0.115 0.000 0.829 115 K CB 1.504 34.038 32.500 0.056 0.000 1.125 115 K HN 0.538 nan 8.250 nan 0.000 0.430 116 T N 2.969 117.669 114.554 0.243 0.000 3.058 116 T HA 0.020 4.369 4.350 -0.001 0.000 0.249 116 T C -0.205 174.638 174.700 0.237 0.000 0.949 116 T CA 0.467 62.737 62.100 0.283 0.000 1.204 116 T CB -0.577 68.410 68.868 0.199 0.000 0.963 116 T HN 0.382 nan 8.240 nan 0.000 0.634 117 T N 7.414 122.128 114.554 0.268 0.000 2.817 117 T HA 0.398 4.747 4.350 -0.001 0.000 0.293 117 T C -2.136 172.645 174.700 0.135 0.000 0.964 117 T CA -1.308 60.895 62.100 0.172 0.000 1.085 117 T CB 1.244 70.194 68.868 0.136 0.000 0.921 117 T HN 0.282 nan 8.240 nan 0.000 0.502 118 P HA 0.467 nan 4.420 nan 0.000 0.280 118 P C -2.835 174.400 177.300 -0.108 0.000 1.272 118 P CA -2.324 60.721 63.100 -0.092 0.000 0.819 118 P CB -0.057 31.637 31.700 -0.009 0.000 1.122 119 P HA 0.239 nan 4.420 nan 0.000 0.284 119 P C -0.766 176.425 177.300 -0.182 0.000 1.258 119 P CA -0.333 62.660 63.100 -0.179 0.000 0.824 119 P CB 0.598 32.089 31.700 -0.348 0.000 1.038 120 S N 0.551 116.104 115.700 -0.245 0.000 2.442 120 S HA 0.353 4.822 4.470 -0.001 0.000 0.297 120 S C -0.024 174.209 174.600 -0.612 0.000 1.131 120 S CA -0.648 57.309 58.200 -0.404 0.000 1.092 120 S CB 0.671 63.582 63.200 -0.482 0.000 0.998 120 S HN 0.177 nan 8.310 nan 0.000 0.478 121 V N 4.929 124.591 119.914 -0.420 0.000 2.364 121 V HA 0.311 4.430 4.120 -0.001 0.000 0.272 121 V C -1.141 174.853 176.094 -0.166 0.000 1.036 121 V CA -0.535 61.581 62.300 -0.307 0.000 0.880 121 V CB -0.056 31.666 31.823 -0.168 0.000 0.991 121 V HN 0.718 nan 8.190 nan 0.000 0.460 122 Y N 6.688 127.001 120.300 0.022 0.000 2.331 122 Y HA 0.492 5.041 4.550 -0.001 0.000 0.338 122 Y C -2.082 173.851 175.900 0.056 0.000 0.992 122 Y CA -3.784 54.339 58.100 0.038 0.000 1.121 122 Y CB 1.407 39.893 38.460 0.044 0.000 1.184 122 Y HN 0.435 nan 8.280 nan 0.000 0.469 123 P HA 0.234 nan 4.420 nan 0.000 0.281 123 P C -0.895 176.498 177.300 0.155 0.000 1.252 123 P CA -0.179 63.028 63.100 0.178 0.000 0.778 123 P CB 1.103 32.898 31.700 0.159 0.000 0.895 124 L N 2.927 124.236 121.223 0.144 0.000 2.272 124 L HA 0.614 4.954 4.340 -0.001 0.000 0.284 124 L C 0.636 177.534 176.870 0.047 0.000 1.045 124 L CA -0.603 54.294 54.840 0.095 0.000 0.842 124 L CB 0.887 43.002 42.059 0.094 0.000 1.224 124 L HN 0.340 nan 8.230 nan 0.000 0.430 125 A N 5.135 127.995 122.820 0.068 0.000 2.325 125 A HA 0.890 5.209 4.320 -0.001 0.000 0.333 125 A C -2.260 175.372 177.584 0.080 0.000 1.155 125 A CA -1.536 50.546 52.037 0.075 0.000 0.814 125 A CB 0.544 19.672 19.000 0.213 0.000 1.206 125 A HN 0.444 nan 8.150 nan 0.000 0.482 126 P HA 0.016 nan 4.420 nan 0.000 0.269 126 P C 1.046 178.404 177.300 0.097 0.000 1.205 126 P CA 0.623 63.774 63.100 0.085 0.000 0.780 126 P CB 0.409 32.187 31.700 0.129 0.000 0.858 127 G N 0.297 109.137 108.800 0.067 0.000 2.408 127 G HA2 -0.016 3.943 3.960 -0.001 0.000 0.215 127 G HA3 -0.016 3.943 3.960 -0.001 0.000 0.215 127 G C 0.693 175.627 174.900 0.057 0.000 1.156 127 G CA 1.541 46.674 45.100 0.055 0.000 0.793 127 G HN 0.728 nan 8.290 nan 0.000 0.535 128 T N -2.805 111.786 114.554 0.061 0.000 2.409 128 T HA 0.609 4.958 4.350 -0.001 0.000 0.150 128 T C 0.080 174.818 174.700 0.062 0.000 0.725 128 T CA 0.408 62.540 62.100 0.053 0.000 0.969 128 T CB 0.661 69.551 68.868 0.036 0.000 2.580 128 T HN 0.667 nan 8.240 nan 0.000 0.366 129 A N 0.490 123.338 122.820 0.047 0.000 2.313 129 A HA 1.018 5.337 4.320 -0.001 0.000 0.323 129 A C 0.378 177.990 177.584 0.046 0.000 1.133 129 A CA -0.011 52.054 52.037 0.047 0.000 0.847 129 A CB 0.456 19.474 19.000 0.031 0.000 1.308 129 A HN 2.437 nan 8.150 nan 0.000 0.475 137 M N 1.056 120.667 119.600 0.019 0.000 2.719 137 M HA 0.719 5.198 4.480 -0.001 0.000 0.291 137 M C -1.289 175.023 176.300 0.019 0.000 1.264 137 M CA -0.773 54.537 55.300 0.016 0.000 0.811 137 M CB 2.036 34.633 32.600 -0.004 0.000 1.756 137 M HN 0.458 nan 8.290 nan 0.000 0.464 138 V N -0.025 119.891 119.914 0.005 0.000 2.962 138 V HA 0.678 4.797 4.120 -0.001 0.000 0.313 138 V C -1.109 174.915 176.094 -0.117 0.000 1.099 138 V CA -0.152 62.135 62.300 -0.021 0.000 0.971 138 V CB 2.575 34.430 31.823 0.054 0.000 1.028 138 V HN 0.883 nan 8.190 nan 0.000 0.430 139 T N 6.699 121.170 114.554 -0.138 0.000 2.797 139 T HA 0.714 5.064 4.350 -0.001 0.000 0.279 139 T C -0.662 173.875 174.700 -0.271 0.000 0.991 139 T CA -0.177 61.809 62.100 -0.191 0.000 0.979 139 T CB 1.080 69.888 68.868 -0.101 0.000 0.943 139 T HN 0.529 nan 8.240 nan 0.000 0.444 140 L N 1.465 122.465 121.223 -0.372 0.000 2.279 140 L HA 0.968 5.307 4.340 -0.001 0.000 0.262 140 L C 0.531 177.258 176.870 -0.238 0.000 1.019 140 L CA -0.996 53.619 54.840 -0.375 0.000 0.823 140 L CB 2.158 43.868 42.059 -0.582 0.000 1.358 140 L HN 0.781 nan 8.230 nan 0.000 0.432 141 G N -0.840 107.947 108.800 -0.023 0.000 2.695 141 G HA2 0.599 4.558 3.960 -0.001 0.000 0.290 141 G HA3 0.599 4.558 3.960 -0.001 0.000 0.290 141 G C -2.119 173.020 174.900 0.399 0.000 1.410 141 G CA -0.360 44.858 45.100 0.197 0.000 0.844 141 G HN 0.570 nan 8.290 nan 0.000 0.478 142 c N 0.149 119.013 118.600 0.441 0.000 2.396 142 c HA 0.659 5.228 4.570 -0.001 0.000 0.321 142 c C -0.306 173.895 174.090 0.185 0.000 1.233 142 c CA -0.552 55.922 56.329 0.242 0.000 1.440 142 c CB 0.537 43.075 42.510 0.046 0.000 2.110 142 c HN 0.730 nan 8.230 nan 0.000 0.473 143 L N 5.022 126.340 121.223 0.158 0.000 2.272 143 L HA 0.697 5.036 4.340 -0.001 0.000 0.289 143 L C -0.596 176.281 176.870 0.012 0.000 1.032 143 L CA 0.205 55.128 54.840 0.139 0.000 0.810 143 L CB 1.190 43.379 42.059 0.216 0.000 1.205 143 L HN 0.497 nan 8.230 nan 0.000 0.422 144 V N 5.901 125.823 119.914 0.014 0.000 2.313 144 V HA 0.470 4.589 4.120 -0.001 0.000 0.278 144 V C -0.114 176.021 176.094 0.068 0.000 1.017 144 V CA -0.635 61.627 62.300 -0.062 0.000 0.823 144 V CB 1.056 32.818 31.823 -0.102 0.000 1.010 144 V HN 0.758 nan 8.190 nan 0.000 0.443 145 K N 3.016 123.413 120.400 -0.005 0.000 2.328 145 K HA 0.668 4.987 4.320 -0.001 0.000 0.246 145 K C 0.721 177.399 176.600 0.128 0.000 0.955 145 K CA 0.085 56.429 56.287 0.096 0.000 0.817 145 K CB 1.894 34.431 32.500 0.062 0.000 1.208 145 K HN 0.845 nan 8.250 nan 0.000 0.432 146 G N 2.420 111.308 108.800 0.146 0.000 2.246 146 G HA2 -0.278 3.681 3.960 -0.001 0.000 0.273 146 G HA3 -0.278 3.681 3.960 -0.001 0.000 0.273 146 G C -0.714 174.266 174.900 0.132 0.000 1.055 146 G CA 1.082 46.238 45.100 0.093 0.000 0.851 146 G HN 0.638 nan 8.290 nan 0.000 0.500 147 Y N -1.987 118.340 120.300 0.045 0.000 2.567 147 Y HA 0.893 5.442 4.550 -0.001 0.000 0.333 147 Y C -0.518 175.551 175.900 0.282 0.000 1.106 147 Y CA -3.142 54.970 58.100 0.020 0.000 1.157 147 Y CB 1.512 39.841 38.460 -0.219 0.000 1.277 147 Y HN 0.498 nan 8.280 nan 0.000 0.490 148 F N 2.529 122.582 119.950 0.171 0.000 2.708 148 F HA 0.583 5.109 4.527 -0.001 0.000 0.309 148 F C -3.054 172.971 175.800 0.376 0.000 1.120 148 F CA -1.964 56.171 58.000 0.225 0.000 0.978 148 F CB 2.143 41.193 39.000 0.083 0.000 1.283 148 F HN 0.481 nan 8.300 nan 0.000 0.439 149 P HA 0.227 nan 4.420 nan 0.000 0.284 149 P C -0.908 176.266 177.300 -0.210 0.000 1.292 149 P CA -0.267 62.191 63.100 -1.068 0.000 0.800 149 P CB 1.005 32.009 31.700 -1.161 0.000 1.188 150 E N 0.375 120.361 120.200 -0.356 0.000 2.438 150 E HA 0.090 4.440 4.350 -0.001 0.000 0.261 150 E C -1.779 174.729 176.600 -0.153 0.000 1.103 150 E CA -0.441 55.811 56.400 -0.248 0.000 0.959 150 E CB -0.414 28.994 29.700 -0.485 0.000 0.958 150 E HN 0.425 nan 8.360 nan 0.000 0.447 151 P HA 0.231 nan 4.420 nan 0.000 0.288 151 P C -0.682 176.626 177.300 0.014 0.000 1.300 151 P CA -0.646 62.436 63.100 -0.031 0.000 0.910 151 P CB 1.230 32.888 31.700 -0.069 0.000 1.256 152 V N -2.081 117.828 119.914 -0.009 0.000 2.837 152 V HA 0.876 4.995 4.120 -0.001 0.000 0.310 152 V C -0.044 175.990 176.094 -0.098 0.000 1.059 152 V CA -0.344 61.880 62.300 -0.128 0.000 1.004 152 V CB 0.934 32.532 31.823 -0.374 0.000 1.045 152 V HN 0.855 nan 8.190 nan 0.000 0.465 153 T N 0.499 114.990 114.554 -0.106 0.000 2.893 153 T HA 0.828 5.177 4.350 -0.001 0.000 0.291 153 T C -0.677 173.948 174.700 -0.125 0.000 1.028 153 T CA -0.538 61.507 62.100 -0.092 0.000 0.995 153 T CB 1.616 70.441 68.868 -0.072 0.000 1.051 153 T HN 0.908 nan 8.240 nan 0.000 0.470 163 S N -0.360 115.347 115.700 0.013 0.000 3.549 163 S HA -0.137 4.332 4.470 -0.001 0.000 0.366 163 S C 1.373 175.979 174.600 0.011 0.000 1.012 163 S CA 1.648 59.843 58.200 -0.008 0.000 1.141 163 S CB -1.486 61.709 63.200 -0.008 0.000 0.910 163 S HN 1.101 nan 8.310 nan 0.000 0.471 164 G N -0.621 108.199 108.800 0.033 0.000 2.254 164 G HA2 -0.342 3.617 3.960 -0.001 0.000 0.225 164 G HA3 -0.342 3.617 3.960 -0.001 0.000 0.225 164 G C 0.979 175.908 174.900 0.049 0.000 1.003 164 G CA 0.534 45.657 45.100 0.037 0.000 0.622 164 G HN 0.977 nan 8.290 nan 0.000 0.507 165 S N -0.041 115.691 115.700 0.053 0.000 2.370 165 S HA 0.079 4.548 4.470 -0.001 0.000 0.226 165 S C 0.922 175.552 174.600 0.049 0.000 1.033 165 S CA 1.096 59.324 58.200 0.046 0.000 1.011 165 S CB -0.011 63.218 63.200 0.049 0.000 0.852 165 S HN 0.386 nan 8.310 nan 0.000 0.457 166 L N 1.734 123.006 121.223 0.081 0.000 2.276 166 L HA 0.345 4.685 4.340 -0.001 0.000 0.286 166 L C 0.936 177.847 176.870 0.068 0.000 1.061 166 L CA 0.126 55.004 54.840 0.062 0.000 0.807 166 L CB 1.324 43.431 42.059 0.080 0.000 1.177 166 L HN 0.237 nan 8.230 nan 0.000 0.429 167 S N -0.592 115.110 115.700 0.002 0.000 3.552 167 S HA 0.118 4.587 4.470 -0.001 0.000 0.251 167 S C 0.581 175.136 174.600 -0.075 0.000 1.119 167 S CA 0.189 58.384 58.200 -0.008 0.000 0.830 167 S CB -0.028 63.172 63.200 -0.001 0.000 0.946 167 S HN 0.485 nan 8.310 nan 0.000 0.470 168 S N 1.493 117.144 115.700 -0.081 0.000 2.528 168 S HA 0.588 5.057 4.470 -0.001 0.000 0.277 168 S C 0.606 175.108 174.600 -0.162 0.000 1.297 168 S CA 0.574 58.706 58.200 -0.114 0.000 1.052 168 S CB -0.009 63.147 63.200 -0.074 0.000 0.917 168 S HN 1.962 nan 8.310 nan 0.000 0.492 172 H N 2.204 121.140 119.070 -0.223 0.000 2.762 172 H HA 0.473 5.028 4.556 -0.001 0.000 0.310 172 H C -0.384 174.591 175.328 -0.590 0.000 1.004 172 H CA -0.381 55.396 56.048 -0.452 0.000 1.267 172 H CB 2.080 31.498 29.762 -0.573 0.000 1.437 172 H HN 0.567 nan 8.280 nan 0.000 0.498 173 T N 4.675 119.045 114.554 -0.307 0.000 2.771 173 T HA 0.299 4.649 4.350 -0.001 0.000 0.291 173 T C 0.280 174.811 174.700 -0.283 0.000 0.954 173 T CA -0.366 61.626 62.100 -0.179 0.000 1.045 173 T CB 0.169 69.031 68.868 -0.010 0.000 0.917 173 T HN 0.181 nan 8.240 nan 0.000 0.484 174 F N 3.476 123.496 119.950 0.117 0.000 2.399 174 F HA 0.409 4.935 4.527 -0.001 0.000 0.334 174 F C -1.784 174.069 175.800 0.089 0.000 1.097 174 F CA -2.769 55.289 58.000 0.097 0.000 1.076 174 F CB 0.258 39.312 39.000 0.090 0.000 1.162 174 F HN 0.327 nan 8.300 nan 0.000 0.495 175 P HA 0.018 nan 4.420 nan 0.000 0.263 175 P C -0.726 176.692 177.300 0.197 0.000 1.175 175 P CA -0.008 63.194 63.100 0.169 0.000 0.761 175 P CB 0.308 32.097 31.700 0.147 0.000 0.794 176 A N 3.270 126.194 122.820 0.173 0.000 2.371 176 A HA 0.454 4.773 4.320 -0.001 0.000 0.257 176 A C 0.099 177.833 177.584 0.250 0.000 1.089 176 A CA -0.407 51.765 52.037 0.226 0.000 0.794 176 A CB 0.130 19.277 19.000 0.245 0.000 1.029 176 A HN 0.443 nan 8.150 nan 0.000 0.488 177 V N 0.967 121.026 119.914 0.241 0.000 2.472 177 V HA 0.600 4.720 4.120 -0.001 0.000 0.290 177 V C -0.026 176.174 176.094 0.176 0.000 1.037 177 V CA -1.016 61.399 62.300 0.192 0.000 0.908 177 V CB 0.860 32.747 31.823 0.107 0.000 0.985 177 V HN 0.796 nan 8.190 nan 0.000 0.454 178 L N 3.501 124.767 121.223 0.071 0.000 2.371 178 L HA 0.585 4.925 4.340 -0.001 0.000 0.272 178 L C -0.066 176.715 176.870 -0.148 0.000 1.124 178 L CA 0.778 55.469 54.840 -0.249 0.000 0.816 178 L CB 0.743 42.631 42.059 -0.285 0.000 1.129 178 L HN 1.004 nan 8.230 nan 0.000 0.448 179 Q N 2.976 122.660 119.800 -0.193 0.000 2.518 179 Q HA 0.309 4.648 4.340 -0.001 0.000 0.254 179 Q C -0.927 174.999 176.000 -0.123 0.000 0.962 179 Q CA -0.274 55.459 55.803 -0.117 0.000 0.982 179 Q CB 1.709 30.414 28.738 -0.055 0.000 1.516 179 Q HN 0.933 nan 8.270 nan 0.000 0.426 184 L N 0.805 121.857 121.223 -0.285 0.000 2.493 184 L HA 0.414 4.753 4.340 -0.001 0.000 0.265 184 L C -0.789 175.923 176.870 -0.264 0.000 0.954 184 L CA -0.939 53.789 54.840 -0.187 0.000 0.844 184 L CB 1.695 43.702 42.059 -0.088 0.000 1.302 184 L HN -0.167 nan 8.230 nan 0.000 0.405 185 Y N 0.931 121.073 120.300 -0.264 0.000 2.260 185 Y HA 0.526 5.075 4.550 -0.001 0.000 0.339 185 Y C 0.641 176.418 175.900 -0.205 0.000 1.317 185 Y CA 0.035 57.917 58.100 -0.363 0.000 1.514 185 Y CB 1.245 39.255 38.460 -0.750 0.000 1.382 185 Y HN 0.397 nan 8.280 nan 0.000 0.581 186 T N 2.394 117.084 114.554 0.227 0.000 3.767 186 T HA 0.493 4.843 4.350 -0.001 0.000 0.360 186 T C -1.694 173.172 174.700 0.277 0.000 1.181 186 T CA -0.778 61.479 62.100 0.261 0.000 1.110 186 T CB 0.580 69.537 68.868 0.149 0.000 1.201 186 T HN 0.528 nan 8.240 nan 0.000 0.474 187 L N 0.536 121.932 121.223 0.289 0.000 2.397 187 L HA 1.085 5.424 4.340 -0.001 0.000 0.251 187 L C -0.491 176.507 176.870 0.213 0.000 1.064 187 L CA -0.932 54.054 54.840 0.245 0.000 0.859 187 L CB 1.638 43.852 42.059 0.259 0.000 1.468 187 L HN 0.633 nan 8.230 nan 0.000 0.411 188 S N -1.035 114.827 115.700 0.271 0.000 2.588 188 S HA 0.858 5.328 4.470 -0.001 0.000 0.275 188 S C -0.864 173.998 174.600 0.436 0.000 1.130 188 S CA -0.510 57.862 58.200 0.286 0.000 0.855 188 S CB 1.417 64.751 63.200 0.223 0.000 1.116 188 S HN 1.002 nan 8.310 nan 0.000 0.472 189 S N 0.899 116.840 115.700 0.402 0.000 2.502 189 S HA 0.741 5.210 4.470 -0.001 0.000 0.304 189 S C -0.522 174.352 174.600 0.458 0.000 1.097 189 S CA -0.449 58.028 58.200 0.461 0.000 1.045 189 S CB 1.151 64.678 63.200 0.545 0.000 1.019 189 S HN 1.191 nan 8.310 nan 0.000 0.481 190 S N 3.338 119.206 115.700 0.280 0.000 2.549 190 S HA 0.812 5.282 4.470 -0.001 0.000 0.297 190 S C -0.870 173.536 174.600 -0.325 0.000 1.115 190 S CA -0.599 57.632 58.200 0.052 0.000 1.059 190 S CB 1.575 64.907 63.200 0.221 0.000 1.046 190 S HN 0.879 nan 8.310 nan 0.000 0.506 191 V N 3.144 122.687 119.914 -0.617 0.000 2.612 191 V HA 0.587 4.706 4.120 -0.001 0.000 0.301 191 V C -0.803 174.995 176.094 -0.492 0.000 1.059 191 V CA -0.202 61.637 62.300 -0.768 0.000 0.886 191 V CB 2.019 32.951 31.823 -1.485 0.000 1.007 191 V HN 1.111 nan 8.190 nan 0.000 0.426 192 T N 6.733 121.095 114.554 -0.319 0.000 2.767 192 T HA 0.657 5.006 4.350 -0.001 0.000 0.288 192 T C -0.322 174.266 174.700 -0.187 0.000 0.963 192 T CA -0.238 61.736 62.100 -0.210 0.000 1.019 192 T CB 1.199 69.999 68.868 -0.112 0.000 0.923 192 T HN 1.070 nan 8.240 nan 0.000 0.468 193 V N 1.458 121.278 119.914 -0.158 0.000 2.914 193 V HA 0.708 4.827 4.120 -0.001 0.000 0.314 193 V C -3.038 173.042 176.094 -0.025 0.000 1.084 193 V CA -3.563 58.683 62.300 -0.091 0.000 0.963 193 V CB 1.585 33.355 31.823 -0.088 0.000 1.025 193 V HN 0.439 nan 8.190 nan 0.000 0.432 194 P HA 0.088 nan 4.420 nan 0.000 0.260 194 P C 1.068 178.409 177.300 0.068 0.000 1.185 194 P CA 0.644 63.761 63.100 0.028 0.000 0.763 194 P CB 0.665 32.380 31.700 0.026 0.000 0.776 195 S N 1.139 116.883 115.700 0.073 0.000 2.493 195 S HA -0.111 4.359 4.470 -0.001 0.000 0.243 195 S C 0.999 175.661 174.600 0.103 0.000 0.991 195 S CA 0.582 58.851 58.200 0.116 0.000 0.957 195 S CB -0.935 62.320 63.200 0.092 0.000 0.756 195 S HN 0.602 nan 8.310 nan 0.000 0.521 199 W N 3.190 124.491 121.300 0.002 0.000 3.129 199 W HA 0.698 5.357 4.660 -0.001 0.000 0.333 199 W C -2.959 173.564 176.519 0.007 0.000 1.141 199 W CA -1.780 55.569 57.345 0.007 0.000 1.224 199 W CB 1.970 31.433 29.460 0.004 0.000 1.393 199 W HN -0.092 nan 8.180 nan 0.000 0.499 203 Q N 2.322 122.143 119.800 0.034 0.000 2.193 203 Q HA 0.623 4.962 4.340 -0.001 0.000 0.246 203 Q C -0.346 175.740 176.000 0.143 0.000 0.959 203 Q CA -0.382 55.465 55.803 0.074 0.000 0.904 203 Q CB 0.991 29.780 28.738 0.086 0.000 1.238 203 Q HN 0.583 nan 8.270 nan 0.000 0.469 204 T N -2.296 112.343 114.554 0.141 0.000 2.909 204 T HA 0.485 4.835 4.350 -0.001 0.000 0.289 204 T C -0.287 174.558 174.700 0.242 0.000 1.005 204 T CA -0.657 61.562 62.100 0.198 0.000 1.084 204 T CB 0.763 69.712 68.868 0.135 0.000 0.975 204 T HN 0.273 nan 8.240 nan 0.000 0.509 205 V N 3.608 123.707 119.914 0.309 0.000 2.409 205 V HA 0.461 4.580 4.120 -0.001 0.000 0.290 205 V C 0.235 176.492 176.094 0.272 0.000 1.017 205 V CA -0.632 61.825 62.300 0.262 0.000 0.841 205 V CB 1.415 33.329 31.823 0.151 0.000 1.003 205 V HN 1.219 nan 8.190 nan 0.000 0.426 209 N N 1.653 120.065 118.700 -0.481 0.000 2.314 209 N HA 0.741 5.480 4.740 -0.001 0.000 0.294 209 N C -1.259 174.076 175.510 -0.291 0.000 1.029 209 N CA -0.694 52.184 53.050 -0.287 0.000 0.845 209 N CB 2.272 40.642 38.487 -0.195 0.000 1.321 209 N HN 0.681 nan 8.380 nan 0.000 0.481 210 V N 1.060 120.844 119.914 -0.217 0.000 2.447 210 V HA 0.711 4.830 4.120 -0.001 0.000 0.292 210 V C -0.597 175.412 176.094 -0.140 0.000 1.021 210 V CA -0.755 61.424 62.300 -0.202 0.000 0.850 210 V CB 1.184 32.876 31.823 -0.219 0.000 1.005 210 V HN 0.862 nan 8.190 nan 0.000 0.426 211 A N 3.495 126.244 122.820 -0.119 0.000 2.292 211 A HA 0.733 5.052 4.320 -0.001 0.000 0.319 211 A C -0.452 177.105 177.584 -0.045 0.000 1.206 211 A CA -0.392 51.600 52.037 -0.076 0.000 0.835 211 A CB 0.547 19.501 19.000 -0.076 0.000 1.164 211 A HN 0.942 nan 8.150 nan 0.000 0.505 212 H N 4.852 123.842 119.070 -0.133 0.000 2.917 212 H HA 0.297 4.852 4.556 -0.001 0.000 0.279 212 H C -2.500 172.784 175.328 -0.074 0.000 1.211 212 H CA -1.637 54.333 56.048 -0.129 0.000 1.534 212 H CB 1.912 31.580 29.762 -0.156 0.000 1.581 212 H HN 0.407 nan 8.280 nan 0.000 0.510 213 P HA -0.015 nan 4.420 nan 0.000 0.218 213 P C 1.504 178.670 177.300 -0.224 0.000 1.152 213 P CA 1.336 64.320 63.100 -0.193 0.000 0.826 213 P CB 0.203 31.810 31.700 -0.154 0.000 0.790 214 A N 0.622 123.204 122.820 -0.397 0.000 1.997 214 A HA -0.228 4.091 4.320 -0.001 0.000 0.221 214 A C 2.182 179.720 177.584 -0.078 0.000 1.172 214 A CA 2.557 54.443 52.037 -0.252 0.000 0.645 214 A CB -1.568 17.249 19.000 -0.306 0.000 0.813 214 A HN 0.399 nan 8.150 nan 0.000 0.454 215 S N -2.713 112.990 115.700 0.005 0.000 2.540 215 S HA 0.283 4.752 4.470 -0.001 0.000 0.218 215 S C 0.650 175.293 174.600 0.071 0.000 0.977 215 S CA 0.806 59.090 58.200 0.140 0.000 0.918 215 S CB -0.232 63.146 63.200 0.297 0.000 0.806 215 S HN 0.760 nan 8.310 nan 0.000 0.496 216 S N 1.488 117.197 115.700 0.015 0.000 3.533 216 S HA -0.152 4.317 4.470 -0.001 0.000 0.347 216 S C 0.442 175.052 174.600 0.017 0.000 1.101 216 S CA 1.102 59.303 58.200 0.002 0.000 1.009 216 S CB -2.452 60.748 63.200 0.000 0.000 0.916 216 S HN 1.156 nan 8.310 nan 0.000 0.496 217 T N -1.064 113.515 114.554 0.041 0.000 2.948 217 T HA 0.725 5.074 4.350 -0.001 0.000 0.285 217 T C -0.780 173.923 174.700 0.006 0.000 1.019 217 T CA -0.681 61.435 62.100 0.026 0.000 1.013 217 T CB 2.244 71.131 68.868 0.033 0.000 1.117 217 T HN 0.410 nan 8.240 nan 0.000 0.533 218 K N 1.418 121.808 120.400 -0.017 0.000 2.575 218 K HA 0.555 4.875 4.320 -0.001 0.000 0.255 218 K C -2.293 174.276 176.600 -0.051 0.000 0.953 218 K CA -0.792 55.471 56.287 -0.040 0.000 0.840 218 K CB 2.067 34.543 32.500 -0.039 0.000 1.303 218 K HN 0.573 nan 8.250 nan 0.000 0.438 219 V N 2.670 122.539 119.914 -0.076 0.000 2.735 219 V HA 0.469 4.589 4.120 -0.001 0.000 0.310 219 V C -1.193 174.844 176.094 -0.095 0.000 1.061 219 V CA -0.809 61.445 62.300 -0.077 0.000 0.913 219 V CB 2.096 33.866 31.823 -0.089 0.000 1.005 219 V HN 0.807 nan 8.190 nan 0.000 0.428 220 D N 3.048 123.405 120.400 -0.071 0.000 2.469 220 D HA 0.330 4.969 4.640 -0.001 0.000 0.251 220 D C -0.589 175.685 176.300 -0.044 0.000 1.173 220 D CA -0.605 53.350 54.000 -0.076 0.000 0.882 220 D CB 2.492 43.259 40.800 -0.054 0.000 1.129 220 D HN 0.352 nan 8.370 nan 0.000 0.549 221 K N 1.723 122.091 120.400 -0.054 0.000 2.201 221 K HA 0.188 4.508 4.320 -0.001 0.000 0.278 221 K C -0.300 176.313 176.600 0.021 0.000 1.027 221 K CA -0.640 55.646 56.287 -0.001 0.000 0.909 221 K CB 1.228 33.737 32.500 0.014 0.000 1.062 221 K HN 0.128 nan 8.250 nan 0.000 0.465 222 K N 6.120 126.560 120.400 0.067 0.000 2.183 222 K HA 0.208 4.527 4.320 -0.001 0.000 0.274 222 K C -0.077 176.625 176.600 0.170 0.000 1.009 222 K CA -0.699 55.658 56.287 0.115 0.000 0.888 222 K CB 0.575 33.139 32.500 0.108 0.000 1.078 222 K HN 0.495 nan 8.250 nan 0.000 0.459 227 P HA 0.345 nan 4.420 nan 0.000 0.265 227 P C 0.082 177.455 177.300 0.122 0.000 1.193 227 P CA 0.113 63.310 63.100 0.161 0.000 0.765 227 P CB 0.461 32.070 31.700 -0.152 0.000 0.823 228 R N 0.000 120.583 120.500 0.139 0.000 2.786 228 R HA 0.000 4.339 4.340 -0.001 0.000 0.208 228 R CA 0.000 56.157 56.100 0.094 0.000 0.921 228 R CB 0.000 30.356 30.300 0.093 0.000 0.687 228 R HN 0.000 nan 8.270 nan 0.000 0.535