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 1g3p_1_A DATA FIRST_RESID 1 DATA SEQUENCE AETVEScLAK SHTENSFTNV XKDDKTLDRY ANYEGcLWNA TGVVVcTGDE DATA SEQUENCE TQcYGTWVPI GLAIPXXXXX XXXXXXXXXX XXXXXXXXXX EYGDTPIPGY DATA SEQUENCE TYINPLDGTY PPGTEQNPAN PNPSLEESQP LNTFMFQNNR FRNRQGALTV DATA SEQUENCE YTGTVTQGTD PVKTYYQYTP VSSKAMYDAY WNGKFRDcAF HSGFNEDIFV DATA SEQUENCE cEYQGQSSDL PQPPVNA 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.573 177.584 -0.018 0.000 1.274 1 A CA 0.000 52.027 52.037 -0.016 0.000 0.836 1 A CB 0.000 18.992 19.000 -0.014 0.000 0.831 2 E N 0.033 120.222 120.200 -0.018 0.000 2.339 2 E HA 0.800 5.150 4.350 0.000 0.000 0.262 2 E C -0.341 176.245 176.600 -0.022 0.000 0.934 2 E CA -0.073 56.315 56.400 -0.022 0.000 0.802 2 E CB 2.053 31.738 29.700 -0.023 0.000 1.275 2 E HN 0.984 nan 8.360 nan 0.000 0.427 3 T N -3.756 110.782 114.554 -0.027 0.000 2.887 3 T HA 0.343 4.693 4.350 0.000 0.000 0.292 3 T C 1.101 175.779 174.700 -0.036 0.000 1.087 3 T CA -0.688 61.396 62.100 -0.027 0.000 1.009 3 T CB 0.748 69.602 68.868 -0.023 0.000 1.203 3 T HN 0.029 nan 8.240 nan 0.000 0.518 4 V N 1.118 121.011 119.914 -0.035 0.000 2.332 4 V HA -0.120 4.000 4.120 0.000 0.000 0.248 4 V C 2.741 178.807 176.094 -0.047 0.000 1.055 4 V CA 1.879 64.153 62.300 -0.043 0.000 1.038 4 V CB -0.827 30.975 31.823 -0.035 0.000 0.651 4 V HN 0.834 nan 8.190 nan 0.000 0.450 5 E N 0.633 120.811 120.200 -0.036 0.000 2.072 5 E HA -0.139 4.211 4.350 0.000 0.000 0.191 5 E C 2.549 179.126 176.600 -0.038 0.000 0.985 5 E CA 1.620 57.999 56.400 -0.033 0.000 0.801 5 E CB -0.606 29.079 29.700 -0.024 0.000 0.750 5 E HN 0.767 nan 8.360 nan 0.000 0.452 6 S N 0.068 115.746 115.700 -0.037 0.000 2.382 6 S HA -0.148 4.322 4.470 0.000 0.000 0.228 6 S C 2.417 176.984 174.600 -0.055 0.000 1.027 6 S CA 1.205 59.384 58.200 -0.035 0.000 0.991 6 S CB -0.755 62.428 63.200 -0.028 0.000 0.823 6 S HN 0.239 nan 8.310 nan 0.000 0.469 7 c N 1.442 119.995 118.600 -0.079 0.000 2.453 7 c HA 0.173 4.743 4.570 0.000 0.000 0.277 7 c C 2.712 176.699 174.090 -0.171 0.000 1.262 7 c CA 0.555 56.798 56.329 -0.143 0.000 1.718 7 c CB -1.608 40.807 42.510 -0.158 0.000 2.031 7 c HN 0.595 nan 8.230 nan 0.000 0.480 8 L N 0.937 122.090 121.223 -0.116 0.000 2.191 8 L HA -0.148 4.192 4.340 0.000 0.000 0.212 8 L C 2.694 179.528 176.870 -0.061 0.000 1.103 8 L CA 1.445 56.230 54.840 -0.091 0.000 0.769 8 L CB -0.586 41.440 42.059 -0.055 0.000 0.908 8 L HN 0.356 nan 8.230 nan 0.000 0.438 9 A N -0.588 122.202 122.820 -0.050 0.000 2.167 9 A HA -0.036 4.284 4.320 0.000 0.000 0.214 9 A C 1.071 178.645 177.584 -0.016 0.000 1.151 9 A CA 0.321 52.342 52.037 -0.027 0.000 0.735 9 A CB -0.190 18.798 19.000 -0.020 0.000 0.802 9 A HN 0.231 nan 8.150 nan 0.000 0.467 10 K N 1.037 121.421 120.400 -0.027 0.000 2.319 10 K HA 0.292 4.612 4.320 0.000 0.000 0.265 10 K C 0.028 176.675 176.600 0.080 0.000 1.000 10 K CA -0.163 56.146 56.287 0.037 0.000 0.943 10 K CB 0.486 33.018 32.500 0.053 0.000 0.950 10 K HN 0.243 nan 8.250 nan 0.000 0.485 11 S N 0.958 116.737 115.700 0.132 0.000 2.614 11 S HA 0.087 4.557 4.470 0.000 0.000 0.265 11 S C -0.062 174.731 174.600 0.322 0.000 1.303 11 S CA -0.668 57.585 58.200 0.089 0.000 1.000 11 S CB 0.237 63.477 63.200 0.066 0.000 0.935 11 S HN 0.428 nan 8.310 nan 0.000 0.551 12 H N 0.157 119.384 119.070 0.262 0.000 2.745 12 H HA 0.235 4.791 4.556 0.000 0.000 0.373 12 H C -0.071 175.463 175.328 0.343 0.000 1.226 12 H CA -0.215 56.042 56.048 0.347 0.000 1.435 12 H CB 0.425 30.304 29.762 0.196 0.000 1.461 12 H HN 0.329 nan 8.280 nan 0.000 0.616 13 T N 2.091 116.930 114.554 0.476 0.000 2.864 13 T HA 0.120 4.470 4.350 0.000 0.000 0.299 13 T C -0.316 174.502 174.700 0.196 0.000 1.011 13 T CA -0.797 61.462 62.100 0.266 0.000 0.975 13 T CB 0.679 69.622 68.868 0.125 0.000 0.962 13 T HN 0.529 nan 8.240 nan 0.000 0.448 14 E N 3.878 124.162 120.200 0.140 0.000 1.936 14 E HA 0.367 4.717 4.350 0.000 0.000 0.267 14 E C -0.062 176.607 176.600 0.115 0.000 1.076 14 E CA -0.458 55.965 56.400 0.039 0.000 0.870 14 E CB 0.416 30.181 29.700 0.108 0.000 1.093 14 E HN 0.351 nan 8.360 nan 0.000 0.411 15 N N 0.246 118.972 118.700 0.044 0.000 3.339 15 N HA 0.187 4.927 4.740 0.000 0.000 0.275 15 N C -1.501 174.183 175.510 0.291 0.000 1.514 15 N CA -0.537 52.666 53.050 0.254 0.000 0.879 15 N CB 1.659 40.231 38.487 0.142 0.000 1.557 15 N HN 0.095 nan 8.380 nan 0.000 0.524 16 S N 0.384 116.274 115.700 0.317 0.000 2.508 16 S HA 0.689 5.159 4.470 0.000 0.000 0.284 16 S C -0.945 173.756 174.600 0.170 0.000 1.192 16 S CA -0.314 58.054 58.200 0.281 0.000 1.070 16 S CB 0.290 63.590 63.200 0.168 0.000 1.004 16 S HN 0.284 nan 8.310 nan 0.000 0.493 17 F N 0.815 120.575 119.950 -0.316 0.000 2.561 17 F HA 0.617 5.144 4.527 0.000 0.000 0.321 17 F C 0.821 176.423 175.800 -0.331 0.000 1.065 17 F CA -0.914 56.732 58.000 -0.590 0.000 0.934 17 F CB 1.924 40.239 39.000 -1.142 0.000 1.215 17 F HN 0.437 nan 8.300 nan 0.000 0.471 18 T N -0.041 114.406 114.554 -0.179 0.000 2.919 18 T HA 0.355 4.705 4.350 0.000 0.000 0.282 18 T C -0.286 174.393 174.700 -0.035 0.000 1.020 18 T CA -0.522 61.518 62.100 -0.099 0.000 0.994 18 T CB 0.497 69.250 68.868 -0.192 0.000 1.180 18 T HN 0.700 nan 8.240 nan 0.000 0.566 19 N N -0.022 118.697 118.700 0.032 0.000 2.740 19 N HA -0.141 4.599 4.740 0.000 0.000 0.248 19 N C -0.133 175.415 175.510 0.062 0.000 1.062 19 N CA -0.018 53.060 53.050 0.047 0.000 0.704 19 N CB -1.220 37.286 38.487 0.031 0.000 0.968 19 N HN 0.249 nan 8.380 nan 0.000 0.547 23 D N 3.738 124.242 120.400 0.172 0.000 2.472 23 D HA -0.070 4.570 4.640 0.000 0.000 0.248 23 D C 0.697 177.006 176.300 0.015 0.000 1.174 23 D CA 0.525 54.585 54.000 0.100 0.000 0.883 23 D CB 1.001 41.915 40.800 0.190 0.000 1.149 23 D HN 0.688 nan 8.370 nan 0.000 0.488 24 D N 3.953 124.326 120.400 -0.046 0.000 2.264 24 D HA -0.171 4.469 4.640 0.000 0.000 0.208 24 D C 0.952 177.147 176.300 -0.175 0.000 0.966 24 D CA 0.921 54.845 54.000 -0.127 0.000 0.864 24 D CB 0.275 40.980 40.800 -0.160 0.000 0.933 24 D HN 0.237 nan 8.370 nan 0.000 0.499 25 K N -0.013 120.319 120.400 -0.114 0.000 2.141 25 K HA 0.027 4.348 4.320 0.000 0.000 0.202 25 K C 2.298 178.856 176.600 -0.069 0.000 1.045 25 K CA 1.624 57.844 56.287 -0.113 0.000 0.971 25 K CB -0.446 32.004 32.500 -0.084 0.000 0.795 25 K HN 0.419 nan 8.250 nan 0.000 0.459 26 T N -1.140 113.406 114.554 -0.013 0.000 3.057 26 T HA 0.168 4.518 4.350 0.000 0.000 0.254 26 T C 1.152 175.879 174.700 0.045 0.000 1.094 26 T CA 0.081 62.195 62.100 0.024 0.000 1.088 26 T CB -0.075 68.835 68.868 0.070 0.000 0.934 26 T HN 0.224 nan 8.240 nan 0.000 0.497 27 L N -0.106 121.147 121.223 0.051 0.000 4.696 27 L HA -0.159 4.181 4.340 0.000 0.000 0.425 27 L C -0.628 176.328 176.870 0.143 0.000 1.115 27 L CA 0.301 55.195 54.840 0.090 0.000 0.996 27 L CB -2.432 39.677 42.059 0.083 0.000 2.077 27 L HN 0.312 nan 8.230 nan 0.000 0.792 28 D N 0.583 121.050 120.400 0.113 0.000 2.358 28 D HA 0.392 5.032 4.640 0.000 0.000 0.244 28 D C 0.717 176.932 176.300 -0.141 0.000 1.163 28 D CA -0.127 53.863 54.000 -0.016 0.000 0.945 28 D CB 0.628 41.404 40.800 -0.039 0.000 1.152 28 D HN -0.017 nan 8.370 nan 0.000 0.451 29 R N 1.359 121.607 120.500 -0.420 0.000 2.407 29 R HA 0.502 4.842 4.340 0.000 0.000 0.303 29 R C -0.954 175.054 176.300 -0.486 0.000 0.981 29 R CA -0.546 55.337 56.100 -0.363 0.000 0.905 29 R CB 0.399 30.435 30.300 -0.440 0.000 1.099 29 R HN 0.486 nan 8.270 nan 0.000 0.459 30 Y N -0.497 119.917 120.300 0.191 0.000 2.581 30 Y HA 0.721 5.271 4.550 0.000 0.000 0.345 30 Y C -0.151 175.938 175.900 0.316 0.000 1.036 30 Y CA -0.911 57.383 58.100 0.323 0.000 1.042 30 Y CB 2.552 41.119 38.460 0.178 0.000 1.289 30 Y HN 0.732 nan 8.280 nan 0.000 0.471 31 A N 1.567 124.657 122.820 0.450 0.000 2.604 31 A HA 0.626 4.946 4.320 0.000 0.000 0.295 31 A C -1.807 175.982 177.584 0.341 0.000 1.067 31 A CA -1.017 51.157 52.037 0.228 0.000 0.683 31 A CB 1.385 20.345 19.000 -0.067 0.000 1.281 31 A HN 0.652 nan 8.150 nan 0.000 0.407 32 N N 0.372 119.216 118.700 0.242 0.000 2.473 32 N HA 0.670 5.410 4.740 0.000 0.000 0.291 32 N C -1.543 174.110 175.510 0.239 0.000 1.083 32 N CA 0.261 53.483 53.050 0.288 0.000 0.951 32 N CB 1.535 40.120 38.487 0.163 0.000 1.164 32 N HN 0.658 nan 8.380 nan 0.000 0.480 33 Y N 0.032 120.434 120.300 0.171 0.000 2.409 33 Y HA 0.114 4.664 4.550 0.000 0.000 0.321 33 Y C -0.487 175.546 175.900 0.222 0.000 1.209 33 Y CA -0.769 57.281 58.100 -0.085 0.000 1.086 33 Y CB 0.646 38.667 38.460 -0.732 0.000 1.320 33 Y HN 0.767 nan 8.280 nan 0.000 0.440 34 E N 3.788 123.761 120.200 -0.379 0.000 2.586 34 E HA -0.247 4.103 4.350 0.000 0.000 0.259 34 E C 0.990 177.563 176.600 -0.045 0.000 1.107 34 E CA 1.227 57.442 56.400 -0.308 0.000 0.754 34 E CB -1.343 28.085 29.700 -0.454 0.000 1.335 34 E HN 1.572 nan 8.360 nan 0.000 0.411 35 G N -1.640 107.172 108.800 0.020 0.000 2.162 35 G HA2 -0.388 3.572 3.960 0.000 0.000 0.260 35 G HA3 -0.388 3.572 3.960 0.000 0.000 0.260 35 G C 0.252 175.189 174.900 0.062 0.000 0.976 35 G CA 0.325 45.446 45.100 0.034 0.000 0.655 35 G HN 0.426 nan 8.290 nan 0.000 0.533 36 c N -0.673 118.019 118.600 0.153 0.000 2.667 36 c HA 0.828 5.398 4.570 0.000 0.000 0.323 36 c C 0.251 174.459 174.090 0.196 0.000 1.214 36 c CA -1.122 55.246 56.329 0.067 0.000 1.721 36 c CB 1.530 43.948 42.510 -0.154 0.000 2.275 36 c HN 0.606 nan 8.230 nan 0.000 0.491 37 L N 1.734 122.982 121.223 0.042 0.000 2.289 37 L HA 0.688 5.028 4.340 0.000 0.000 0.285 37 L C -1.426 175.532 176.870 0.148 0.000 1.049 37 L CA 0.261 55.228 54.840 0.211 0.000 0.804 37 L CB 0.390 42.523 42.059 0.124 0.000 1.195 37 L HN 0.736 nan 8.230 nan 0.000 0.428 38 W N 4.005 125.497 121.300 0.320 0.000 2.761 38 W HA 0.481 5.141 4.660 0.000 0.000 0.340 38 W C -0.224 176.549 176.519 0.425 0.000 1.072 38 W CA -0.550 57.006 57.345 0.352 0.000 1.215 38 W CB 1.109 30.772 29.460 0.338 0.000 1.420 38 W HN 0.522 nan 8.180 nan 0.000 0.519 39 N N 1.248 120.200 118.700 0.420 0.000 2.372 39 N HA 0.623 5.363 4.740 0.000 0.000 0.291 39 N C -0.974 174.326 175.510 -0.350 0.000 1.024 39 N CA -0.414 52.566 53.050 -0.116 0.000 0.873 39 N CB 1.383 39.763 38.487 -0.178 0.000 1.206 39 N HN 0.583 nan 8.380 nan 0.000 0.486 40 A N 2.481 124.726 122.820 -0.959 0.000 2.404 40 A HA 0.372 4.692 4.320 0.000 0.000 0.273 40 A C 0.423 177.542 177.584 -0.774 0.000 1.144 40 A CA -0.096 51.047 52.037 -1.490 0.000 0.806 40 A CB 0.029 17.906 19.000 -1.871 0.000 1.080 40 A HN 0.749 nan 8.150 nan 0.000 0.509 41 T N -0.061 114.114 114.554 -0.633 0.000 2.888 41 T HA 0.851 5.201 4.350 0.000 0.000 0.288 41 T C 0.502 175.014 174.700 -0.314 0.000 1.063 41 T CA 0.232 62.106 62.100 -0.377 0.000 1.010 41 T CB 1.204 69.899 68.868 -0.289 0.000 1.214 41 T HN 2.568 nan 8.240 nan 0.000 0.533 42 G N -0.032 108.654 108.800 -0.190 0.000 2.642 42 G HA2 -0.099 3.861 3.960 0.000 0.000 0.231 42 G HA3 -0.099 3.861 3.960 0.000 0.000 0.231 42 G C -0.381 174.458 174.900 -0.102 0.000 1.338 42 G CA -0.473 44.553 45.100 -0.123 0.000 0.883 42 G HN 1.548 nan 8.290 nan 0.000 0.570 43 V N 0.234 120.121 119.914 -0.044 0.000 2.529 43 V HA 0.384 4.504 4.120 0.000 0.000 0.292 43 V C 0.925 177.004 176.094 -0.025 0.000 1.028 43 V CA -0.012 62.287 62.300 -0.002 0.000 1.074 43 V CB 0.997 32.850 31.823 0.049 0.000 0.958 43 V HN 0.848 nan 8.190 nan 0.000 0.481 44 V N 6.173 126.076 119.914 -0.018 0.000 2.417 44 V HA 0.465 4.585 4.120 0.000 0.000 0.291 44 V C -0.165 175.970 176.094 0.069 0.000 1.024 44 V CA -0.501 61.766 62.300 -0.055 0.000 0.861 44 V CB 1.910 33.656 31.823 -0.128 0.000 0.985 44 V HN 0.596 nan 8.190 nan 0.000 0.436 45 V N 4.218 124.194 119.914 0.103 0.000 2.444 45 V HA 0.514 4.634 4.120 0.000 0.000 0.294 45 V C -0.226 175.935 176.094 0.111 0.000 1.022 45 V CA -0.345 62.029 62.300 0.123 0.000 0.850 45 V CB 1.633 33.529 31.823 0.121 0.000 0.992 45 V HN 1.015 nan 8.190 nan 0.000 0.426 46 c N 2.503 121.168 118.600 0.107 0.000 2.719 46 c HA 0.764 5.334 4.570 0.000 0.000 0.327 46 c C 0.911 175.075 174.090 0.123 0.000 1.238 46 c CA -0.758 55.629 56.329 0.096 0.000 1.727 46 c CB 1.918 44.456 42.510 0.046 0.000 2.256 46 c HN 0.949 nan 8.230 nan 0.000 0.489 47 T N -0.444 114.177 114.554 0.112 0.000 2.813 47 T HA 0.362 4.712 4.350 0.000 0.000 0.297 47 T C 1.368 176.193 174.700 0.208 0.000 1.036 47 T CA 0.284 62.460 62.100 0.128 0.000 1.044 47 T CB 0.575 69.506 68.868 0.106 0.000 0.993 47 T HN 0.964 nan 8.240 nan 0.000 0.535 48 G N 1.004 109.968 108.800 0.274 0.000 2.440 48 G HA2 -0.234 3.726 3.960 0.000 0.000 0.218 48 G HA3 -0.234 3.726 3.960 0.000 0.000 0.218 48 G C 1.065 176.032 174.900 0.111 0.000 1.154 48 G CA 0.956 46.212 45.100 0.261 0.000 0.767 48 G HN 0.941 nan 8.290 nan 0.000 0.552 49 D N 0.102 120.562 120.400 0.101 0.000 2.363 49 D HA 0.000 4.640 4.640 0.000 0.000 0.226 49 D C 0.862 177.196 176.300 0.057 0.000 1.020 49 D CA 0.456 54.497 54.000 0.068 0.000 0.892 49 D CB -0.193 40.646 40.800 0.065 0.000 0.900 49 D HN 0.286 nan 8.370 nan 0.000 0.531 50 E N -1.037 119.201 120.200 0.062 0.000 2.883 50 E HA -0.248 4.102 4.350 0.000 0.000 0.271 50 E C 1.016 177.640 176.600 0.040 0.000 1.049 50 E CA 1.375 57.796 56.400 0.036 0.000 0.817 50 E CB -2.505 27.197 29.700 0.003 0.000 1.407 50 E HN 0.721 nan 8.360 nan 0.000 0.434 51 T N -3.435 111.159 114.554 0.066 0.000 3.067 51 T HA 0.060 4.410 4.350 0.000 0.000 0.257 51 T C 0.817 175.569 174.700 0.087 0.000 1.105 51 T CA 0.448 62.593 62.100 0.076 0.000 1.104 51 T CB 0.445 69.368 68.868 0.091 0.000 0.925 51 T HN 0.135 nan 8.240 nan 0.000 0.498 52 Q N -0.309 119.547 119.800 0.093 0.000 2.375 52 Q HA 0.644 4.984 4.340 0.000 0.000 0.271 52 Q C -1.605 174.470 176.000 0.125 0.000 1.074 52 Q CA -0.929 54.933 55.803 0.099 0.000 0.808 52 Q CB 2.477 31.265 28.738 0.084 0.000 1.327 52 Q HN 0.299 nan 8.270 nan 0.000 0.441 53 c N 1.388 120.108 118.600 0.201 0.000 2.880 53 c HA 0.451 5.021 4.570 0.000 0.000 0.320 53 c C -1.256 173.030 174.090 0.326 0.000 1.176 53 c CA -0.982 55.473 56.329 0.209 0.000 1.390 53 c CB 0.948 43.527 42.510 0.115 0.000 1.846 53 c HN 0.905 nan 8.230 nan 0.000 0.478 54 Y N 1.720 122.090 120.300 0.115 0.000 2.361 54 Y HA 0.804 5.354 4.550 0.000 0.000 0.332 54 Y C 0.255 176.122 175.900 -0.054 0.000 1.101 54 Y CA 0.833 59.005 58.100 0.120 0.000 1.137 54 Y CB 1.279 39.770 38.460 0.052 0.000 1.207 54 Y HN 1.010 nan 8.280 nan 0.000 0.463 55 G N 1.874 110.030 108.800 -1.073 0.000 2.340 55 G HA2 0.251 4.211 3.960 0.000 0.000 0.299 55 G HA3 0.251 4.211 3.960 0.000 0.000 0.299 55 G C -1.628 172.744 174.900 -0.880 0.000 1.291 55 G CA -0.940 43.572 45.100 -0.980 0.000 0.841 55 G HN 0.471 nan 8.290 nan 0.000 0.500 56 T N 1.638 115.827 114.554 -0.607 0.000 2.875 56 T HA 0.345 4.695 4.350 0.000 0.000 0.307 56 T C -0.682 173.800 174.700 -0.364 0.000 1.013 56 T CA 0.107 62.008 62.100 -0.332 0.000 0.970 56 T CB -0.238 68.514 68.868 -0.193 0.000 0.986 56 T HN 0.321 nan 8.240 nan 0.000 0.536 57 W N 2.731 123.866 121.300 -0.275 0.000 2.266 57 W HA 0.449 5.109 4.660 0.000 0.000 0.317 57 W C -0.184 176.437 176.519 0.169 0.000 1.310 57 W CA -0.649 56.580 57.345 -0.193 0.000 1.207 57 W CB 0.521 29.633 29.460 -0.579 0.000 1.199 57 W HN 0.219 nan 8.180 nan 0.000 0.544 58 V N 6.522 126.627 119.914 0.318 0.000 2.384 58 V HA 0.329 4.449 4.120 0.000 0.000 0.287 58 V C -1.783 174.397 176.094 0.143 0.000 1.020 58 V CA -2.376 60.025 62.300 0.169 0.000 0.850 58 V CB 1.558 33.304 31.823 -0.129 0.000 0.987 58 V HN 0.287 nan 8.190 nan 0.000 0.436 59 P HA 0.252 nan 4.420 nan 0.000 0.276 59 P C 0.388 177.513 177.300 -0.293 0.000 1.243 59 P CA 0.086 62.734 63.100 -0.754 0.000 0.768 59 P CB 0.980 31.969 31.700 -1.186 0.000 0.856 60 I N 0.422 120.881 120.570 -0.185 0.000 4.227 60 I HA 0.544 4.714 4.170 0.000 0.000 0.334 60 I C 0.581 176.655 176.117 -0.072 0.000 1.341 60 I CA -0.267 60.995 61.300 -0.063 0.000 1.123 60 I CB 0.557 38.589 38.000 0.052 0.000 1.097 60 I HN 0.413 nan 8.210 nan 0.000 0.399 61 G N 1.187 109.916 108.800 -0.119 0.000 2.323 61 G HA2 0.310 4.270 3.960 0.000 0.000 0.291 61 G HA3 0.310 4.270 3.960 0.000 0.000 0.291 61 G C -1.486 173.363 174.900 -0.084 0.000 1.278 61 G CA -0.971 44.078 45.100 -0.085 0.000 0.860 61 G HN 0.066 nan 8.290 nan 0.000 0.504 62 L N 1.036 122.229 121.223 -0.050 0.000 2.452 62 L HA 0.534 4.874 4.340 0.000 0.000 0.267 62 L C 1.463 178.333 176.870 -0.000 0.000 1.188 62 L CA -0.248 54.575 54.840 -0.029 0.000 0.821 62 L CB 0.992 43.037 42.059 -0.022 0.000 1.102 62 L HN 0.885 nan 8.230 nan 0.000 0.470 63 A N 3.818 126.656 122.820 0.029 0.000 2.483 63 A HA 0.368 4.688 4.320 0.000 0.000 0.238 63 A C -0.257 177.348 177.584 0.035 0.000 1.070 63 A CA 0.030 52.106 52.037 0.065 0.000 0.770 63 A CB -0.114 18.934 19.000 0.080 0.000 1.008 63 A HN 0.581 nan 8.150 nan 0.000 0.497 64 I N 3.587 124.181 120.570 0.040 0.000 2.377 64 I HA 0.294 4.464 4.170 0.000 0.000 0.293 64 I C -1.475 174.657 176.117 0.024 0.000 0.987 64 I CA -1.898 59.410 61.300 0.015 0.000 1.185 64 I CB 1.604 39.599 38.000 -0.007 0.000 1.341 64 I HN 0.639 nan 8.210 nan 0.000 0.455 92 Y N 0.067 120.357 120.300 -0.017 0.000 2.485 92 Y HA 0.652 5.202 4.550 0.000 0.000 0.345 92 Y C 0.853 176.743 175.900 -0.016 0.000 0.998 92 Y CA -0.169 57.921 58.100 -0.017 0.000 1.059 92 Y CB 2.145 40.590 38.460 -0.025 0.000 1.234 92 Y HN 0.581 nan 8.280 nan 0.000 0.461 93 G N 0.065 108.949 108.800 0.140 0.000 2.525 93 G HA2 0.335 4.295 3.960 0.000 0.000 0.287 93 G HA3 0.335 4.295 3.960 0.000 0.000 0.287 93 G C -0.610 174.333 174.900 0.071 0.000 1.350 93 G CA -0.512 44.633 45.100 0.074 0.000 1.039 93 G HN 0.714 nan 8.290 nan 0.000 0.513 94 D N -1.632 118.790 120.400 0.036 0.000 2.819 94 D HA 0.240 4.880 4.640 0.000 0.000 0.326 94 D C -0.037 176.267 176.300 0.008 0.000 1.408 94 D CA -0.307 53.705 54.000 0.020 0.000 0.811 94 D CB 0.447 41.255 40.800 0.013 0.000 1.148 94 D HN 0.244 nan 8.370 nan 0.000 0.457 95 T N -0.110 114.449 114.554 0.009 0.000 2.903 95 T HA 0.520 4.870 4.350 0.000 0.000 0.299 95 T C -2.919 171.776 174.700 -0.008 0.000 1.093 95 T CA -1.757 60.341 62.100 -0.003 0.000 1.002 95 T CB 1.691 70.557 68.868 -0.003 0.000 1.127 95 T HN -0.258 nan 8.240 nan 0.000 0.488 96 P HA 0.279 nan 4.420 nan 0.000 0.265 96 P C -0.736 176.546 177.300 -0.031 0.000 1.193 96 P CA -0.040 63.036 63.100 -0.040 0.000 0.765 96 P CB 0.088 31.751 31.700 -0.062 0.000 0.823 97 I N 0.330 120.882 120.570 -0.029 0.000 2.846 97 I HA 0.694 4.864 4.170 0.000 0.000 0.307 97 I C -2.814 173.268 176.117 -0.058 0.000 1.053 97 I CA -3.657 57.627 61.300 -0.026 0.000 1.050 97 I CB 2.258 40.261 38.000 0.005 0.000 1.239 97 I HN 0.043 nan 8.210 nan 0.000 0.439 98 P HA 0.346 nan 4.420 nan 0.000 0.271 98 P C -0.321 176.851 177.300 -0.213 0.000 1.218 98 P CA 0.077 63.084 63.100 -0.155 0.000 0.780 98 P CB 0.940 32.546 31.700 -0.156 0.000 0.901 99 G N 0.530 109.128 108.800 -0.337 0.000 2.749 99 G HA2 0.646 4.606 3.960 0.000 0.000 0.300 99 G HA3 0.646 4.606 3.960 0.000 0.000 0.300 99 G C -2.154 172.379 174.900 -0.612 0.000 1.352 99 G CA -0.452 44.441 45.100 -0.346 0.000 0.789 99 G HN 0.316 nan 8.290 nan 0.000 0.509 100 Y N -0.628 119.675 120.300 0.006 0.000 2.492 100 Y HA 0.493 5.043 4.550 0.000 0.000 0.346 100 Y C 0.391 176.304 175.900 0.022 0.000 0.997 100 Y CA -0.768 57.325 58.100 -0.011 0.000 1.025 100 Y CB 2.372 40.792 38.460 -0.067 0.000 1.263 100 Y HN 0.404 nan 8.280 nan 0.000 0.454 101 T N 2.978 117.640 114.554 0.179 0.000 2.799 101 T HA 0.001 4.351 4.350 0.000 0.000 0.296 101 T C -0.623 174.173 174.700 0.160 0.000 0.947 101 T CA 0.040 62.227 62.100 0.146 0.000 1.141 101 T CB -0.373 68.565 68.868 0.117 0.000 0.891 101 T HN 0.399 nan 8.240 nan 0.000 0.533 102 Y N 4.390 124.702 120.300 0.020 0.000 2.425 102 Y HA 0.387 4.937 4.550 0.000 0.000 0.331 102 Y C -0.140 175.778 175.900 0.029 0.000 1.157 102 Y CA -0.968 57.125 58.100 -0.011 0.000 1.372 102 Y CB 0.251 38.681 38.460 -0.050 0.000 1.253 102 Y HN 0.527 nan 8.280 nan 0.000 0.536 103 I N 6.623 126.779 120.570 -0.690 0.000 2.389 103 I HA 0.167 4.337 4.170 0.000 0.000 0.288 103 I C -0.495 175.126 176.117 -0.828 0.000 0.999 103 I CA -0.862 60.164 61.300 -0.456 0.000 1.129 103 I CB 1.280 39.258 38.000 -0.037 0.000 1.288 103 I HN 0.594 nan 8.210 nan 0.000 0.444 104 N N 9.058 127.458 118.700 -0.499 0.000 2.406 104 N HA 0.196 4.936 4.740 0.000 0.000 0.251 104 N C -1.734 173.732 175.510 -0.072 0.000 1.069 104 N CA -1.799 51.093 53.050 -0.263 0.000 0.947 104 N CB 1.516 39.980 38.487 -0.038 0.000 1.111 104 N HN 0.325 nan 8.380 nan 0.000 0.497 105 P HA -0.048 nan 4.420 nan 0.000 0.236 105 P C 0.495 177.853 177.300 0.097 0.000 1.172 105 P CA 0.825 63.999 63.100 0.124 0.000 0.759 105 P CB 0.336 32.221 31.700 0.308 0.000 0.843 106 L N 0.353 121.609 121.223 0.055 0.000 3.017 106 L HA 0.153 4.493 4.340 0.000 0.000 0.255 106 L C 1.240 178.137 176.870 0.046 0.000 1.247 106 L CA -0.113 54.757 54.840 0.050 0.000 1.038 106 L CB -0.163 41.910 42.059 0.024 0.000 1.380 106 L HN -0.099 nan 8.230 nan 0.000 0.548 107 D N -0.066 120.363 120.400 0.048 0.000 2.378 107 D HA -0.078 4.562 4.640 0.000 0.000 0.222 107 D C 1.572 177.902 176.300 0.050 0.000 0.980 107 D CA 0.878 54.902 54.000 0.040 0.000 0.907 107 D CB 0.074 40.891 40.800 0.027 0.000 0.899 107 D HN 0.254 nan 8.370 nan 0.000 0.527 108 G N -0.345 108.495 108.800 0.067 0.000 2.148 108 G HA2 -0.356 3.604 3.960 0.000 0.000 0.254 108 G HA3 -0.356 3.604 3.960 0.000 0.000 0.254 108 G C 1.113 176.062 174.900 0.082 0.000 0.981 108 G CA 1.071 46.209 45.100 0.065 0.000 0.670 108 G HN 0.613 nan 8.290 nan 0.000 0.528 109 T N -3.928 110.692 114.554 0.109 0.000 3.055 109 T HA 0.209 4.559 4.350 0.000 0.000 0.265 109 T C 0.932 175.760 174.700 0.213 0.000 1.111 109 T CA 1.487 63.664 62.100 0.128 0.000 1.118 109 T CB 0.254 69.188 68.868 0.110 0.000 0.909 109 T HN 0.887 nan 8.240 nan 0.000 0.501 110 Y N 3.050 123.379 120.300 0.047 0.000 2.490 110 Y HA 0.371 4.921 4.550 0.000 0.000 0.346 110 Y C -2.850 173.066 175.900 0.027 0.000 1.023 110 Y CA -3.674 54.445 58.100 0.032 0.000 1.142 110 Y CB 1.238 39.711 38.460 0.023 0.000 1.126 110 Y HN 0.028 nan 8.280 nan 0.000 0.647 111 P HA 0.101 nan 4.420 nan 0.000 0.266 111 P C -2.713 174.494 177.300 -0.155 0.000 1.215 111 P CA -0.781 62.281 63.100 -0.064 0.000 0.763 111 P CB 1.000 32.682 31.700 -0.029 0.000 0.806 112 P HA 0.020 nan 4.420 nan 0.000 0.272 112 P C 0.850 178.101 177.300 -0.083 0.000 1.240 112 P CA 0.604 63.637 63.100 -0.113 0.000 0.791 112 P CB 0.141 31.819 31.700 -0.037 0.000 0.978 113 G N -0.703 108.052 108.800 -0.074 0.000 2.160 113 G HA2 -0.174 3.786 3.960 0.000 0.000 0.251 113 G HA3 -0.174 3.786 3.960 0.000 0.000 0.251 113 G C 0.231 175.097 174.900 -0.057 0.000 1.008 113 G CA 0.578 45.648 45.100 -0.051 0.000 0.724 113 G HN 0.952 nan 8.290 nan 0.000 0.514 114 T N -4.305 110.197 114.554 -0.087 0.000 2.888 114 T HA 0.723 5.073 4.350 0.000 0.000 0.288 114 T C 0.880 175.534 174.700 -0.078 0.000 1.063 114 T CA 0.296 62.350 62.100 -0.075 0.000 1.010 114 T CB 2.150 70.967 68.868 -0.085 0.000 1.214 114 T HN -0.032 nan 8.240 nan 0.000 0.533 115 E N 0.035 120.203 120.200 -0.053 0.000 2.106 115 E HA -0.202 4.148 4.350 0.000 0.000 0.192 115 E C 1.832 178.402 176.600 -0.050 0.000 0.984 115 E CA 1.397 57.774 56.400 -0.039 0.000 0.806 115 E CB -0.147 29.541 29.700 -0.020 0.000 0.750 115 E HN 0.795 nan 8.360 nan 0.000 0.458 116 Q N 0.168 119.930 119.800 -0.064 0.000 2.050 116 Q HA -0.154 4.186 4.340 0.000 0.000 0.202 116 Q C 0.353 176.216 176.000 -0.228 0.000 0.980 116 Q CA 1.277 57.047 55.803 -0.055 0.000 0.840 116 Q CB 0.110 28.831 28.738 -0.028 0.000 0.898 116 Q HN -0.031 nan 8.270 nan 0.000 0.424 117 N N -0.284 118.162 118.700 -0.424 0.000 2.617 117 N HA 0.175 4.915 4.740 0.000 0.000 0.263 117 N C -2.406 172.941 175.510 -0.273 0.000 1.074 117 N CA -2.081 50.601 53.050 -0.613 0.000 0.841 117 N CB 1.826 39.629 38.487 -1.139 0.000 1.221 117 N HN -0.007 nan 8.380 nan 0.000 0.529 118 P HA 0.016 nan 4.420 nan 0.000 0.239 118 P C 0.122 177.397 177.300 -0.042 0.000 1.184 118 P CA 0.151 63.210 63.100 -0.068 0.000 0.760 118 P CB 0.047 31.730 31.700 -0.029 0.000 0.884 119 A N 1.294 124.086 122.820 -0.047 0.000 2.531 119 A HA -0.010 4.310 4.320 0.000 0.000 0.236 119 A C 0.705 178.286 177.584 -0.005 0.000 1.062 119 A CA -0.082 51.956 52.037 0.001 0.000 0.760 119 A CB -0.547 18.473 19.000 0.033 0.000 0.995 119 A HN 0.123 nan 8.150 nan 0.000 0.501 120 N N 2.899 121.606 118.700 0.012 0.000 2.447 120 N HA 0.036 4.776 4.740 0.000 0.000 0.263 120 N C -1.346 174.170 175.510 0.010 0.000 1.226 120 N CA -1.253 51.802 53.050 0.008 0.000 0.906 120 N CB 0.992 39.488 38.487 0.015 0.000 1.060 120 N HN 0.396 nan 8.380 nan 0.000 0.468 121 P HA -0.090 nan 4.420 nan 0.000 0.229 121 P C 0.087 177.391 177.300 0.007 0.000 1.160 121 P CA 0.500 63.600 63.100 0.001 0.000 0.777 121 P CB 0.168 31.863 31.700 -0.009 0.000 0.814 122 N N 1.433 120.136 118.700 0.006 0.000 2.442 122 N HA 0.124 4.864 4.740 0.000 0.000 0.265 122 N C -2.187 173.333 175.510 0.016 0.000 1.138 122 N CA -1.300 51.752 53.050 0.004 0.000 0.956 122 N CB 0.552 39.037 38.487 -0.003 0.000 1.067 122 N HN -0.070 nan 8.380 nan 0.000 0.474 123 P HA -0.008 nan 4.420 nan 0.000 0.266 123 P C -0.853 176.478 177.300 0.051 0.000 1.193 123 P CA 0.124 63.247 63.100 0.037 0.000 0.770 123 P CB 0.560 32.270 31.700 0.017 0.000 0.836 124 S N 1.994 117.754 115.700 0.100 0.000 2.489 124 S HA 0.335 4.805 4.470 0.000 0.000 0.277 124 S C -0.030 174.663 174.600 0.154 0.000 1.230 124 S CA -0.525 57.740 58.200 0.109 0.000 1.053 124 S CB -0.039 63.234 63.200 0.122 0.000 0.955 124 S HN 0.232 nan 8.310 nan 0.000 0.488 125 L N 3.830 125.112 121.223 0.098 0.000 2.265 125 L HA 0.458 4.798 4.340 0.000 0.000 0.289 125 L C 0.006 177.035 176.870 0.264 0.000 1.033 125 L CA -0.556 54.363 54.840 0.132 0.000 0.814 125 L CB 0.738 42.718 42.059 -0.131 0.000 1.203 125 L HN 0.463 nan 8.230 nan 0.000 0.423 126 E N 2.661 123.098 120.200 0.396 0.000 2.166 126 E HA 0.100 4.450 4.350 0.000 0.000 0.275 126 E C 0.414 177.268 176.600 0.424 0.000 0.941 126 E CA -0.328 56.292 56.400 0.367 0.000 0.784 126 E CB 1.967 31.831 29.700 0.273 0.000 1.115 126 E HN 0.651 nan 8.360 nan 0.000 0.399 127 E N 0.849 121.216 120.200 0.278 0.000 2.347 127 E HA -0.040 4.310 4.350 0.000 0.000 0.196 127 E C -0.110 176.590 176.600 0.167 0.000 1.008 127 E CA 0.306 56.725 56.400 0.032 0.000 0.852 127 E CB 0.200 29.879 29.700 -0.034 0.000 0.783 127 E HN 0.244 nan 8.360 nan 0.000 0.505 128 S N 0.290 116.136 115.700 0.244 0.000 2.546 128 S HA 0.243 4.713 4.470 0.000 0.000 0.274 128 S C -0.603 173.979 174.600 -0.029 0.000 1.121 128 S CA -1.189 57.103 58.200 0.152 0.000 0.887 128 S CB 1.735 64.961 63.200 0.043 0.000 1.094 128 S HN 0.010 nan 8.310 nan 0.000 0.474 129 Q N 2.476 122.025 119.800 -0.419 0.000 2.286 129 Q HA 0.209 4.549 4.340 0.000 0.000 0.290 129 Q C -2.132 173.691 176.000 -0.295 0.000 1.049 129 Q CA -0.918 54.584 55.803 -0.502 0.000 0.923 129 Q CB 0.189 28.535 28.738 -0.654 0.000 1.183 129 Q HN 0.475 nan 8.270 nan 0.000 0.383 130 P HA 0.107 nan 4.420 nan 0.000 0.272 130 P C -0.272 176.887 177.300 -0.235 0.000 1.230 130 P CA -0.123 62.815 63.100 -0.270 0.000 0.788 130 P CB 0.749 32.217 31.700 -0.387 0.000 0.949 131 L N 1.303 122.414 121.223 -0.186 0.000 2.439 131 L HA 0.271 4.611 4.340 0.000 0.000 0.259 131 L C 1.190 178.045 176.870 -0.025 0.000 1.129 131 L CA -0.493 54.260 54.840 -0.146 0.000 0.803 131 L CB -0.256 41.696 42.059 -0.179 0.000 1.161 131 L HN 0.458 nan 8.230 nan 0.000 0.462 132 N N -0.870 117.898 118.700 0.114 0.000 2.741 132 N HA -0.153 4.587 4.740 0.000 0.000 0.250 132 N C 0.088 175.756 175.510 0.263 0.000 1.115 132 N CA 1.102 54.310 53.050 0.262 0.000 0.724 132 N CB -1.588 36.992 38.487 0.155 0.000 1.090 132 N HN 0.955 nan 8.380 nan 0.000 0.558 133 T N -1.197 113.468 114.554 0.185 0.000 2.828 133 T HA 0.586 4.936 4.350 0.000 0.000 0.290 133 T C 0.228 175.128 174.700 0.334 0.000 1.019 133 T CA -0.549 61.622 62.100 0.118 0.000 1.031 133 T CB 0.940 69.799 68.868 -0.015 0.000 1.001 133 T HN 0.239 nan 8.240 nan 0.000 0.531 134 F N -0.857 119.206 119.950 0.190 0.000 2.576 134 F HA 0.731 5.258 4.527 0.000 0.000 0.313 134 F C -0.717 175.233 175.800 0.249 0.000 1.078 134 F CA -1.838 56.297 58.000 0.225 0.000 0.921 134 F CB 1.530 40.609 39.000 0.132 0.000 1.232 134 F HN 0.306 nan 8.300 nan 0.000 0.459 135 M N 3.541 123.376 119.600 0.391 0.000 2.209 135 M HA 0.399 4.879 4.480 0.000 0.000 0.355 135 M C -1.637 174.927 176.300 0.440 0.000 1.171 135 M CA -0.291 55.198 55.300 0.316 0.000 1.069 135 M CB 1.313 34.032 32.600 0.197 0.000 1.622 135 M HN 0.823 nan 8.290 nan 0.000 0.459 136 F N 3.683 123.807 119.950 0.290 0.000 2.671 136 F HA 0.297 4.825 4.527 0.000 0.000 0.332 136 F C -0.058 175.895 175.800 0.254 0.000 1.189 136 F CA -0.349 57.788 58.000 0.228 0.000 0.988 136 F CB 0.942 39.973 39.000 0.052 0.000 1.258 136 F HN 0.806 nan 8.300 nan 0.000 0.471 137 Q N 5.181 124.764 119.800 -0.361 0.000 2.475 137 Q HA -0.360 3.980 4.340 0.000 0.000 0.280 137 Q C 0.389 176.394 176.000 0.009 0.000 1.234 137 Q CA 1.104 56.758 55.803 -0.248 0.000 0.873 137 Q CB -1.684 26.831 28.738 -0.370 0.000 1.256 137 Q HN 1.011 nan 8.270 nan 0.000 0.475 138 N N -1.539 117.181 118.700 0.033 0.000 2.828 138 N HA -0.177 4.563 4.740 0.000 0.000 0.248 138 N C -0.648 174.890 175.510 0.047 0.000 1.044 138 N CA 0.590 53.669 53.050 0.048 0.000 0.851 138 N CB -0.414 38.089 38.487 0.027 0.000 1.136 138 N HN 0.397 nan 8.380 nan 0.000 0.572 139 N N 0.872 119.616 118.700 0.074 0.000 2.473 139 N HA 0.232 4.972 4.740 0.000 0.000 0.291 139 N C -0.249 175.135 175.510 -0.209 0.000 1.083 139 N CA -0.128 52.860 53.050 -0.104 0.000 0.951 139 N CB 1.398 39.797 38.487 -0.146 0.000 1.164 139 N HN 0.183 nan 8.380 nan 0.000 0.480 140 R N 2.386 122.660 120.500 -0.377 0.000 2.246 140 R HA 0.347 4.687 4.340 0.000 0.000 0.332 140 R C -1.026 174.958 176.300 -0.528 0.000 0.974 140 R CA -0.320 55.611 56.100 -0.281 0.000 0.837 140 R CB 0.170 30.408 30.300 -0.103 0.000 1.145 140 R HN 0.336 nan 8.270 nan 0.000 0.467 141 F N 2.136 121.783 119.950 -0.505 0.000 2.483 141 F HA 0.541 5.068 4.527 0.000 0.000 0.329 141 F C 0.495 175.844 175.800 -0.753 0.000 1.064 141 F CA -0.835 56.724 58.000 -0.735 0.000 0.986 141 F CB 1.488 39.712 39.000 -1.293 0.000 1.218 141 F HN 0.265 nan 8.300 nan 0.000 0.484 142 R N 1.643 122.036 120.500 -0.179 0.000 2.532 142 R HA 0.371 4.711 4.340 0.000 0.000 0.297 142 R C -1.608 174.693 176.300 0.002 0.000 0.984 142 R CA -0.775 55.267 56.100 -0.097 0.000 0.884 142 R CB 1.258 31.454 30.300 -0.173 0.000 1.182 142 R HN 0.682 nan 8.270 nan 0.000 0.442 143 N N 2.984 121.743 118.700 0.098 0.000 2.444 143 N HA 0.254 4.994 4.740 0.000 0.000 0.262 143 N C -1.356 174.143 175.510 -0.018 0.000 0.974 143 N CA -0.476 52.574 53.050 0.001 0.000 0.933 143 N CB 0.993 39.430 38.487 -0.083 0.000 1.137 143 N HN 0.514 nan 8.380 nan 0.000 0.498 144 R N 3.036 123.532 120.500 -0.006 0.000 2.363 144 R HA 0.236 4.576 4.340 0.000 0.000 0.297 144 R C -0.412 175.928 176.300 0.066 0.000 1.208 144 R CA -0.384 55.732 56.100 0.028 0.000 1.121 144 R CB 0.525 30.840 30.300 0.025 0.000 1.124 144 R HN 0.643 nan 8.270 nan 0.000 0.561 145 Q N 0.625 120.483 119.800 0.098 0.000 2.453 145 Q HA -0.269 4.071 4.340 0.000 0.000 0.294 145 Q C 0.698 176.820 176.000 0.203 0.000 1.295 145 Q CA 0.828 56.725 55.803 0.157 0.000 0.853 145 Q CB -1.244 27.569 28.738 0.126 0.000 1.193 145 Q HN 1.160 nan 8.270 nan 0.000 0.461 146 G N -1.956 106.961 108.800 0.195 0.000 2.213 146 G HA2 -0.251 3.709 3.960 0.000 0.000 0.236 146 G HA3 -0.251 3.709 3.960 0.000 0.000 0.236 146 G C 0.186 175.172 174.900 0.143 0.000 0.991 146 G CA -0.009 45.233 45.100 0.237 0.000 0.629 146 G HN 1.130 nan 8.290 nan 0.000 0.517 147 A N 0.919 123.810 122.820 0.118 0.000 2.269 147 A HA 0.750 5.070 4.320 0.000 0.000 0.302 147 A C 0.250 177.854 177.584 0.034 0.000 1.266 147 A CA -0.219 51.914 52.037 0.160 0.000 0.894 147 A CB 0.312 19.392 19.000 0.133 0.000 1.147 147 A HN 0.752 nan 8.150 nan 0.000 0.537 148 L N 3.104 124.333 121.223 0.010 0.000 2.295 148 L HA 0.584 4.924 4.340 0.000 0.000 0.285 148 L C 0.494 177.390 176.870 0.044 0.000 1.035 148 L CA -0.445 54.319 54.840 -0.127 0.000 0.806 148 L CB 1.811 43.563 42.059 -0.511 0.000 1.214 148 L HN 0.832 nan 8.230 nan 0.000 0.426 149 T N -0.134 114.471 114.554 0.085 0.000 2.916 149 T HA 0.685 5.035 4.350 0.000 0.000 0.292 149 T C -0.712 174.072 174.700 0.140 0.000 1.055 149 T CA -0.828 61.358 62.100 0.144 0.000 1.009 149 T CB 2.464 71.450 68.868 0.197 0.000 1.118 149 T HN 0.296 nan 8.240 nan 0.000 0.497 150 V N 2.093 122.016 119.914 0.015 0.000 2.656 150 V HA 0.521 4.641 4.120 0.000 0.000 0.307 150 V C -1.415 174.448 176.094 -0.385 0.000 1.051 150 V CA -1.148 60.979 62.300 -0.290 0.000 0.893 150 V CB 1.625 33.160 31.823 -0.480 0.000 0.999 150 V HN 0.937 nan 8.190 nan 0.000 0.426 151 Y N 4.838 124.684 120.300 -0.757 0.000 2.650 151 Y HA 0.338 4.888 4.550 0.000 0.000 0.331 151 Y C 1.125 176.723 175.900 -0.504 0.000 1.165 151 Y CA 0.669 58.190 58.100 -0.965 0.000 1.473 151 Y CB 0.939 38.948 38.460 -0.752 0.000 1.224 151 Y HN 0.767 nan 8.280 nan 0.000 0.533 152 T N 3.380 117.449 114.554 -0.809 0.000 3.374 152 T HA 0.587 4.937 4.350 0.000 0.000 0.267 152 T C 0.572 174.862 174.700 -0.683 0.000 0.996 152 T CA -0.098 61.635 62.100 -0.611 0.000 0.977 152 T CB -0.663 68.014 68.868 -0.318 0.000 1.149 152 T HN 1.272 nan 8.240 nan 0.000 0.517 153 G N 1.812 109.843 108.800 -1.281 0.000 2.584 153 G HA2 0.016 3.976 3.960 0.000 0.000 0.229 153 G HA3 0.016 3.976 3.960 0.000 0.000 0.229 153 G C -0.124 174.618 174.900 -0.265 0.000 1.320 153 G CA -0.180 44.491 45.100 -0.715 0.000 0.891 153 G HN 1.452 nan 8.290 nan 0.000 0.573 154 T N -2.508 111.990 114.554 -0.094 0.000 2.940 154 T HA 0.945 5.295 4.350 0.000 0.000 0.288 154 T C 0.142 174.818 174.700 -0.041 0.000 1.045 154 T CA 0.329 62.405 62.100 -0.039 0.000 1.018 154 T CB 1.738 70.559 68.868 -0.078 0.000 1.151 154 T HN 2.372 nan 8.240 nan 0.000 0.529 155 V N -1.669 118.242 119.914 -0.005 0.000 3.147 155 V HA 0.944 5.064 4.120 0.000 0.000 0.306 155 V C -0.454 175.683 176.094 0.071 0.000 1.209 155 V CA -0.640 61.668 62.300 0.014 0.000 1.023 155 V CB 1.443 33.270 31.823 0.007 0.000 1.059 155 V HN 1.433 nan 8.190 nan 0.000 0.435 156 T N 0.261 114.853 114.554 0.063 0.000 2.908 156 T HA 0.807 5.157 4.350 0.000 0.000 0.290 156 T C -0.832 173.933 174.700 0.110 0.000 1.034 156 T CA -0.632 61.534 62.100 0.110 0.000 1.010 156 T CB 2.082 70.974 68.868 0.041 0.000 1.068 156 T HN 0.952 nan 8.240 nan 0.000 0.481 157 Q N 0.381 120.291 119.800 0.183 0.000 2.347 157 Q HA 0.619 4.959 4.340 0.000 0.000 0.271 157 Q C -0.136 175.936 176.000 0.120 0.000 1.064 157 Q CA -0.807 55.065 55.803 0.115 0.000 0.800 157 Q CB 2.234 31.021 28.738 0.081 0.000 1.304 157 Q HN 1.479 nan 8.270 nan 0.000 0.438 158 G N 0.247 109.085 108.800 0.062 0.000 2.705 158 G HA2 -0.206 3.754 3.960 0.000 0.000 0.686 158 G HA3 -0.206 3.754 3.960 0.000 0.000 0.686 158 G C -0.052 174.867 174.900 0.031 0.000 1.285 158 G CA 0.014 45.142 45.100 0.048 0.000 0.800 158 G HN 0.575 nan 8.290 nan 0.000 0.611 159 T N -1.241 113.325 114.554 0.020 0.000 2.969 159 T HA 0.327 4.677 4.350 0.000 0.000 0.258 159 T C 0.026 174.731 174.700 0.009 0.000 0.962 159 T CA 1.362 63.469 62.100 0.012 0.000 0.903 159 T CB 0.073 68.946 68.868 0.008 0.000 1.177 159 T HN 0.820 nan 8.240 nan 0.000 0.511 160 D N 2.356 122.763 120.400 0.012 0.000 2.584 160 D HA 0.325 4.965 4.640 0.000 0.000 0.238 160 D C -2.441 173.866 176.300 0.012 0.000 1.302 160 D CA -0.830 53.175 54.000 0.009 0.000 0.884 160 D CB 1.369 42.173 40.800 0.007 0.000 1.456 160 D HN 0.289 nan 8.370 nan 0.000 0.528 161 P HA 0.465 nan 4.420 nan 0.000 0.283 161 P C -0.503 176.804 177.300 0.010 0.000 1.271 161 P CA -0.629 62.475 63.100 0.007 0.000 0.841 161 P CB 1.381 33.081 31.700 0.001 0.000 1.122 162 V N 1.323 121.238 119.914 0.002 0.000 2.530 162 V HA 0.238 4.358 4.120 0.000 0.000 0.282 162 V C 0.604 176.688 176.094 -0.016 0.000 1.048 162 V CA -0.017 62.285 62.300 0.003 0.000 0.997 162 V CB 0.361 32.181 31.823 -0.005 0.000 0.987 162 V HN 0.595 nan 8.190 nan 0.000 0.477 163 K N 2.874 123.270 120.400 -0.005 0.000 2.463 163 K HA 0.497 4.817 4.320 0.000 0.000 0.255 163 K C -0.563 175.952 176.600 -0.142 0.000 0.942 163 K CA -0.410 55.817 56.287 -0.101 0.000 0.814 163 K CB 1.563 33.999 32.500 -0.106 0.000 1.122 163 K HN 0.730 nan 8.250 nan 0.000 0.425 164 T N 3.412 117.815 114.554 -0.252 0.000 2.856 164 T HA 0.321 4.671 4.350 0.000 0.000 0.292 164 T C -1.003 173.402 174.700 -0.492 0.000 0.980 164 T CA -0.017 61.931 62.100 -0.253 0.000 1.091 164 T CB 0.214 68.936 68.868 -0.243 0.000 0.936 164 T HN 0.306 nan 8.240 nan 0.000 0.503 165 Y N 0.690 120.848 120.300 -0.237 0.000 2.485 165 Y HA 0.473 5.023 4.550 0.000 0.000 0.345 165 Y C -0.566 175.176 175.900 -0.263 0.000 0.998 165 Y CA -1.308 56.673 58.100 -0.198 0.000 1.059 165 Y CB 1.272 39.709 38.460 -0.039 0.000 1.234 165 Y HN 0.556 nan 8.280 nan 0.000 0.461 166 Y N 1.371 121.852 120.300 0.303 0.000 2.350 166 Y HA 0.266 4.816 4.550 0.000 0.000 0.340 166 Y C 0.230 176.358 175.900 0.380 0.000 1.006 166 Y CA -0.749 57.570 58.100 0.365 0.000 1.166 166 Y CB 0.914 39.578 38.460 0.340 0.000 1.168 166 Y HN 0.440 nan 8.280 nan 0.000 0.502 167 Q N 3.264 123.267 119.800 0.337 0.000 2.274 167 Q HA 0.274 4.614 4.340 0.000 0.000 0.256 167 Q C -1.809 174.205 176.000 0.023 0.000 0.927 167 Q CA -0.568 55.330 55.803 0.158 0.000 0.939 167 Q CB 0.571 29.305 28.738 -0.006 0.000 1.201 167 Q HN 0.710 nan 8.270 nan 0.000 0.426 168 Y N 2.279 122.650 120.300 0.118 0.000 2.388 168 Y HA 0.256 4.806 4.550 0.000 0.000 0.328 168 Y C -0.249 175.668 175.900 0.028 0.000 0.963 168 Y CA -0.493 57.654 58.100 0.078 0.000 1.240 168 Y CB 1.907 40.412 38.460 0.075 0.000 1.118 168 Y HN 0.478 nan 8.280 nan 0.000 0.484 169 T N 6.786 121.353 114.554 0.023 0.000 2.806 169 T HA 0.246 4.596 4.350 0.000 0.000 0.290 169 T C -2.587 172.147 174.700 0.057 0.000 0.966 169 T CA -1.589 60.524 62.100 0.021 0.000 1.060 169 T CB 0.872 69.718 68.868 -0.037 0.000 0.927 169 T HN 0.274 nan 8.240 nan 0.000 0.485 170 P HA 0.061 nan 4.420 nan 0.000 0.264 170 P C -0.123 177.251 177.300 0.123 0.000 1.193 170 P CA -0.236 62.927 63.100 0.104 0.000 0.763 170 P CB 0.378 32.130 31.700 0.087 0.000 0.810 171 V N 3.665 123.683 119.914 0.174 0.000 2.599 171 V HA -0.023 4.097 4.120 0.000 0.000 0.300 171 V C 1.620 177.889 176.094 0.291 0.000 1.034 171 V CA 1.227 63.651 62.300 0.207 0.000 1.115 171 V CB 0.302 32.202 31.823 0.129 0.000 0.934 171 V HN 0.786 nan 8.190 nan 0.000 0.485 172 S N 1.612 117.445 115.700 0.221 0.000 2.754 172 S HA 0.205 4.675 4.470 0.000 0.000 0.247 172 S C 0.329 175.074 174.600 0.242 0.000 1.031 172 S CA -0.092 58.238 58.200 0.216 0.000 1.014 172 S CB 0.522 63.791 63.200 0.114 0.000 0.918 172 S HN 0.635 nan 8.310 nan 0.000 0.519 173 S N 1.090 116.943 115.700 0.254 0.000 2.433 173 S HA 0.499 4.969 4.470 0.000 0.000 0.310 173 S C 0.797 175.499 174.600 0.169 0.000 1.097 173 S CA -0.583 57.723 58.200 0.176 0.000 1.103 173 S CB 1.435 64.695 63.200 0.100 0.000 0.992 173 S HN 0.279 nan 8.310 nan 0.000 0.469 174 K N 4.684 125.147 120.400 0.104 0.000 2.097 174 K HA 0.136 4.456 4.320 0.000 0.000 0.205 174 K C 2.002 178.567 176.600 -0.058 0.000 1.050 174 K CA 1.790 58.051 56.287 -0.043 0.000 0.938 174 K CB -0.673 31.832 32.500 0.009 0.000 0.718 174 K HN 0.699 nan 8.250 nan 0.000 0.442 175 A N 0.229 123.051 122.820 0.003 0.000 1.902 175 A HA -0.166 4.154 4.320 0.000 0.000 0.217 175 A C 2.157 179.728 177.584 -0.022 0.000 1.181 175 A CA 1.922 53.965 52.037 0.011 0.000 0.623 175 A CB -0.542 18.487 19.000 0.048 0.000 0.818 175 A HN 0.417 nan 8.150 nan 0.000 0.443 176 M N -1.684 117.891 119.600 -0.042 0.000 2.099 176 M HA -0.069 4.411 4.480 0.000 0.000 0.262 176 M C 1.852 177.982 176.300 -0.283 0.000 1.067 176 M CA 1.612 56.826 55.300 -0.143 0.000 1.124 176 M CB -0.778 31.713 32.600 -0.182 0.000 1.353 176 M HN 0.416 nan 8.290 nan 0.000 0.410 177 Y N 0.601 120.637 120.300 -0.439 0.000 2.224 177 Y HA -0.228 4.322 4.550 0.000 0.000 0.289 177 Y C 2.150 177.475 175.900 -0.959 0.000 1.146 177 Y CA 1.753 59.308 58.100 -0.910 0.000 1.182 177 Y CB -0.555 37.059 38.460 -1.410 0.000 0.983 177 Y HN 0.310 nan 8.280 nan 0.000 0.524 178 D N -0.508 119.678 120.400 -0.356 0.000 2.117 178 D HA -0.176 4.464 4.640 0.000 0.000 0.197 178 D C 2.284 178.536 176.300 -0.079 0.000 0.987 178 D CA 1.412 55.380 54.000 -0.053 0.000 0.829 178 D CB -0.541 40.272 40.800 0.021 0.000 0.961 178 D HN 0.331 nan 8.370 nan 0.000 0.460 179 A N 0.126 122.850 122.820 -0.161 0.000 1.902 179 A HA -0.226 4.094 4.320 0.000 0.000 0.217 179 A C 2.213 179.562 177.584 -0.392 0.000 1.181 179 A CA 1.367 53.197 52.037 -0.344 0.000 0.623 179 A CB -1.065 17.706 19.000 -0.380 0.000 0.818 179 A HN 0.339 nan 8.150 nan 0.000 0.443 180 Y N -0.647 119.488 120.300 -0.275 0.000 2.114 180 Y HA -0.246 4.304 4.550 0.000 0.000 0.284 180 Y C 2.217 178.112 175.900 -0.010 0.000 1.143 180 Y CA 1.949 59.983 58.100 -0.110 0.000 1.135 180 Y CB -0.376 37.964 38.460 -0.201 0.000 0.980 180 Y HN 0.454 nan 8.280 nan 0.000 0.499 181 W N 0.667 121.974 121.300 0.011 0.000 2.374 181 W HA -0.141 4.519 4.660 0.000 0.000 0.288 181 W C 1.564 177.976 176.519 -0.179 0.000 1.218 181 W CA 1.458 58.760 57.345 -0.072 0.000 1.245 181 W CB -1.452 28.033 29.460 0.041 0.000 1.126 181 W HN 0.287 nan 8.180 nan 0.000 0.545 182 N N -0.646 118.059 118.700 0.008 0.000 2.434 182 N HA 0.165 4.905 4.740 0.000 0.000 0.196 182 N C 1.374 176.752 175.510 -0.221 0.000 1.183 182 N CA 0.460 53.445 53.050 -0.108 0.000 0.849 182 N CB -0.215 38.189 38.487 -0.139 0.000 0.992 182 N HN 0.106 nan 8.380 nan 0.000 0.460 183 G N 1.269 109.908 108.800 -0.268 0.000 2.153 183 G HA2 -0.302 3.658 3.960 0.000 0.000 0.252 183 G HA3 -0.302 3.658 3.960 0.000 0.000 0.252 183 G C 1.119 175.798 174.900 -0.369 0.000 0.994 183 G CA 0.136 45.058 45.100 -0.297 0.000 0.698 183 G HN 0.207 nan 8.290 nan 0.000 0.521 184 K N -0.663 119.388 120.400 -0.582 0.000 2.283 184 K HA 0.094 4.414 4.320 0.000 0.000 0.202 184 K C 1.224 177.369 176.600 -0.757 0.000 1.048 184 K CA 0.847 56.628 56.287 -0.842 0.000 0.948 184 K CB -0.195 31.456 32.500 -1.415 0.000 0.742 184 K HN 0.521 nan 8.250 nan 0.000 0.458 185 F N 0.153 119.978 119.950 -0.208 0.000 2.668 185 F HA 0.277 4.804 4.527 0.000 0.000 0.301 185 F C 1.587 177.328 175.800 -0.099 0.000 1.106 185 F CA -0.628 57.258 58.000 -0.190 0.000 1.289 185 F CB 0.046 38.857 39.000 -0.315 0.000 1.006 185 F HN -0.164 nan 8.300 nan 0.000 0.535 186 R N 0.941 121.469 120.500 0.048 0.000 2.127 186 R HA -0.164 4.176 4.340 0.000 0.000 0.238 186 R C 1.832 178.152 176.300 0.033 0.000 1.134 186 R CA 1.834 57.963 56.100 0.049 0.000 0.975 186 R CB -0.429 29.785 30.300 -0.142 0.000 0.865 186 R HN 0.403 nan 8.270 nan 0.000 0.447 187 D N -0.451 119.954 120.400 0.009 0.000 2.347 187 D HA -0.096 4.544 4.640 0.000 0.000 0.215 187 D C 1.465 177.752 176.300 -0.023 0.000 0.976 187 D CA 1.025 55.025 54.000 0.001 0.000 0.884 187 D CB 0.017 40.854 40.800 0.062 0.000 0.915 187 D HN 0.471 nan 8.370 nan 0.000 0.526 188 c N -2.043 116.512 118.600 -0.074 0.000 3.730 188 c HA 0.749 5.319 4.570 0.000 0.000 0.397 188 c C 2.156 175.937 174.090 -0.515 0.000 1.468 188 c CA 0.258 56.506 56.329 -0.136 0.000 1.931 188 c CB 0.097 42.638 42.510 0.051 0.000 2.773 188 c HN 0.201 nan 8.230 nan 0.000 0.692 189 A N -0.412 121.934 122.820 -0.790 0.000 2.275 189 A HA 0.547 4.867 4.320 0.000 0.000 0.212 189 A C 0.695 177.641 177.584 -1.063 0.000 1.201 189 A CA 0.380 51.647 52.037 -1.283 0.000 0.843 189 A CB -0.656 17.506 19.000 -1.398 0.000 0.873 189 A HN 0.589 nan 8.150 nan 0.000 0.492 190 F N -0.352 119.365 119.950 -0.389 0.000 2.805 190 F HA 0.257 4.784 4.527 0.000 0.000 0.317 190 F C 0.516 176.126 175.800 -0.317 0.000 1.146 190 F CA -0.793 57.044 58.000 -0.272 0.000 1.265 190 F CB 0.085 38.944 39.000 -0.234 0.000 0.992 190 F HN 0.147 nan 8.300 nan 0.000 0.511 191 H N 0.396 119.348 119.070 -0.197 0.000 2.629 191 H HA 0.421 4.977 4.556 0.000 0.000 0.357 191 H C 0.010 175.293 175.328 -0.075 0.000 1.121 191 H CA 0.171 56.070 56.048 -0.247 0.000 1.406 191 H CB 1.846 31.154 29.762 -0.758 0.000 1.456 191 H HN 0.098 nan 8.280 nan 0.000 0.579 192 S N 0.555 116.338 115.700 0.139 0.000 2.569 192 S HA 0.638 5.108 4.470 0.000 0.000 0.280 192 S C -0.366 174.319 174.600 0.141 0.000 1.111 192 S CA 0.274 58.545 58.200 0.119 0.000 0.887 192 S CB 1.686 64.944 63.200 0.095 0.000 1.095 192 S HN 1.162 nan 8.310 nan 0.000 0.476 193 G N 1.707 110.586 108.800 0.132 0.000 2.479 193 G HA2 -0.025 3.935 3.960 0.000 0.000 0.686 193 G HA3 -0.025 3.935 3.960 0.000 0.000 0.686 193 G C -1.055 173.950 174.900 0.175 0.000 1.295 193 G CA -0.648 44.548 45.100 0.159 0.000 0.922 193 G HN 0.934 nan 8.290 nan 0.000 0.582 194 F N 2.583 122.569 119.950 0.059 0.000 2.619 194 F HA 0.400 4.927 4.527 0.000 0.000 0.350 194 F C 0.449 176.274 175.800 0.042 0.000 1.259 194 F CA -0.740 57.284 58.000 0.041 0.000 1.204 194 F CB -0.189 38.825 39.000 0.024 0.000 1.556 194 F HN 0.355 nan 8.300 nan 0.000 0.650 195 N N 3.747 122.426 118.700 -0.034 0.000 2.430 195 N HA 0.147 4.887 4.740 0.000 0.000 0.292 195 N C 0.362 175.771 175.510 -0.169 0.000 1.051 195 N CA -0.379 52.661 53.050 -0.016 0.000 0.917 195 N CB 1.375 39.951 38.487 0.148 0.000 1.164 195 N HN 0.568 nan 8.380 nan 0.000 0.484 196 E N -0.079 120.024 120.200 -0.162 0.000 2.481 196 E HA 0.034 4.384 4.350 0.000 0.000 0.198 196 E C -0.785 175.639 176.600 -0.294 0.000 1.027 196 E CA -0.160 56.121 56.400 -0.199 0.000 0.900 196 E CB 0.311 29.944 29.700 -0.112 0.000 0.993 196 E HN 0.534 nan 8.360 nan 0.000 0.482 197 D N 1.394 121.502 120.400 -0.487 0.000 2.382 197 D HA 0.063 4.703 4.640 0.000 0.000 0.245 197 D C 0.363 176.199 176.300 -0.773 0.000 1.120 197 D CA 0.015 53.554 54.000 -0.769 0.000 0.890 197 D CB 0.724 40.651 40.800 -1.455 0.000 1.201 197 D HN 0.130 nan 8.370 nan 0.000 0.433 198 I N -0.810 119.472 120.570 -0.481 0.000 2.313 198 I HA 0.317 4.487 4.170 0.000 0.000 0.286 198 I C -0.666 175.339 176.117 -0.186 0.000 1.091 198 I CA -0.846 60.303 61.300 -0.252 0.000 1.216 198 I CB -0.332 37.593 38.000 -0.125 0.000 1.434 198 I HN -0.033 nan 8.210 nan 0.000 0.487 199 F N 4.803 124.776 119.950 0.037 0.000 2.495 199 F HA 0.330 4.857 4.527 0.000 0.000 0.365 199 F C 0.516 176.413 175.800 0.162 0.000 1.090 199 F CA -0.191 57.863 58.000 0.090 0.000 1.235 199 F CB 0.962 40.048 39.000 0.145 0.000 1.119 199 F HN 0.181 nan 8.300 nan 0.000 0.562 200 V N 3.257 123.371 119.914 0.334 0.000 2.487 200 V HA 0.263 4.383 4.120 0.000 0.000 0.298 200 V C -0.298 175.974 176.094 0.297 0.000 1.028 200 V CA -1.181 61.284 62.300 0.274 0.000 0.860 200 V CB 1.450 33.376 31.823 0.171 0.000 0.991 200 V HN 0.870 nan 8.190 nan 0.000 0.427 201 c N 3.529 122.334 118.600 0.341 0.000 2.676 201 c HA 0.112 4.682 4.570 0.000 0.000 0.416 201 c C 2.004 176.269 174.090 0.291 0.000 1.299 201 c CA -0.238 56.304 56.329 0.356 0.000 2.048 201 c CB -0.199 42.623 42.510 0.519 0.000 2.713 201 c HN 0.985 nan 8.230 nan 0.000 0.624 202 E N 0.150 120.505 120.200 0.257 0.000 2.152 202 E HA -0.116 4.234 4.350 0.000 0.000 0.192 202 E C -0.028 176.697 176.600 0.209 0.000 0.983 202 E CA 0.866 57.382 56.400 0.194 0.000 0.818 202 E CB 0.068 29.863 29.700 0.159 0.000 0.758 202 E HN 0.757 nan 8.360 nan 0.000 0.467 203 Y N 1.649 122.037 120.300 0.148 0.000 2.365 203 Y HA 0.033 4.583 4.550 0.000 0.000 0.340 203 Y C 0.624 176.694 175.900 0.282 0.000 1.016 203 Y CA -0.078 58.096 58.100 0.123 0.000 1.196 203 Y CB 0.714 39.154 38.460 -0.033 0.000 1.167 203 Y HN -0.200 nan 8.280 nan 0.000 0.509 204 Q N 4.862 124.346 119.800 -0.527 0.000 2.159 204 Q HA 0.352 4.692 4.340 0.000 0.000 0.217 204 Q C 0.249 175.797 176.000 -0.754 0.000 0.818 204 Q CA 0.474 55.886 55.803 -0.651 0.000 1.008 204 Q CB 0.912 29.017 28.738 -1.055 0.000 1.148 204 Q HN 1.039 nan 8.270 nan 0.000 0.491 205 G N 0.647 108.882 108.800 -0.940 0.000 2.371 205 G HA2 -0.118 3.842 3.960 0.000 0.000 0.663 205 G HA3 -0.118 3.842 3.960 0.000 0.000 0.663 205 G C -1.172 173.712 174.900 -0.027 0.000 1.311 205 G CA -1.034 43.872 45.100 -0.324 0.000 0.985 205 G HN -0.038 nan 8.290 nan 0.000 0.566 206 Q N 0.154 120.074 119.800 0.201 0.000 2.289 206 Q HA 0.391 4.731 4.340 0.000 0.000 0.273 206 Q C 0.823 176.927 176.000 0.173 0.000 1.029 206 Q CA 0.133 56.069 55.803 0.223 0.000 0.896 206 Q CB 1.331 30.179 28.738 0.183 0.000 1.182 206 Q HN 0.736 nan 8.270 nan 0.000 0.385 207 S N 1.609 117.388 115.700 0.132 0.000 2.549 207 S HA 0.252 4.722 4.470 0.000 0.000 0.286 207 S C 0.028 174.603 174.600 -0.041 0.000 1.314 207 S CA 0.201 58.395 58.200 -0.010 0.000 1.062 207 S CB 0.399 63.600 63.200 0.001 0.000 0.865 207 S HN 0.639 nan 8.310 nan 0.000 0.498 208 S N 1.979 117.609 115.700 -0.117 0.000 3.003 208 S HA 0.573 5.043 4.470 0.000 0.000 0.313 208 S C -2.352 172.174 174.600 -0.125 0.000 1.230 208 S CA -0.476 57.674 58.200 -0.083 0.000 0.977 208 S CB 1.010 64.189 63.200 -0.035 0.000 1.340 208 S HN 0.934 nan 8.310 nan 0.000 0.608 209 D N 0.163 120.498 120.400 -0.109 0.000 2.583 209 D HA 0.543 5.183 4.640 0.000 0.000 0.248 209 D C -1.748 174.475 176.300 -0.127 0.000 1.209 209 D CA -0.434 53.496 54.000 -0.116 0.000 0.848 209 D CB 1.027 41.761 40.800 -0.110 0.000 1.431 209 D HN 0.356 nan 8.370 nan 0.000 0.436 210 L N 0.169 121.334 121.223 -0.097 0.000 2.401 210 L HA 0.505 4.845 4.340 0.000 0.000 0.266 210 L C -2.454 174.368 176.870 -0.080 0.000 0.991 210 L CA -1.648 53.144 54.840 -0.079 0.000 0.818 210 L CB 1.951 44.040 42.059 0.050 0.000 1.321 210 L HN 0.219 nan 8.230 nan 0.000 0.413 211 P HA 0.236 nan 4.420 nan 0.000 0.274 211 P C -1.301 175.995 177.300 -0.007 0.000 1.246 211 P CA -0.452 62.615 63.100 -0.055 0.000 0.795 211 P CB 1.109 32.780 31.700 -0.048 0.000 1.006 212 Q N 0.428 120.221 119.800 -0.013 0.000 2.456 212 Q HA 0.470 4.810 4.340 0.000 0.000 0.284 212 Q C -2.453 173.535 176.000 -0.020 0.000 1.061 212 Q CA -1.818 53.975 55.803 -0.015 0.000 0.799 212 Q CB 2.408 31.159 28.738 0.020 0.000 1.445 212 Q HN 0.381 nan 8.270 nan 0.000 0.411 213 P HA 0.315 nan 4.420 nan 0.000 0.278 213 P C -2.573 174.602 177.300 -0.208 0.000 1.266 213 P CA -1.487 61.556 63.100 -0.095 0.000 0.807 213 P CB 0.080 31.750 31.700 -0.050 0.000 1.094 214 P HA -0.019 nan 4.420 nan 0.000 0.271 214 P C 1.243 178.266 177.300 -0.461 0.000 1.216 214 P CA -0.061 62.785 63.100 -0.424 0.000 0.776 214 P CB 0.657 31.999 31.700 -0.598 0.000 0.881 215 V N 0.283 119.858 119.914 -0.565 0.000 2.759 215 V HA -0.130 3.990 4.120 0.000 0.000 0.256 215 V C 1.291 176.937 176.094 -0.746 0.000 1.080 215 V CA 1.818 63.719 62.300 -0.665 0.000 1.101 215 V CB -1.497 29.801 31.823 -0.875 0.000 0.698 215 V HN 0.596 nan 8.190 nan 0.000 0.477 216 N N 1.207 119.357 118.700 -0.915 0.000 2.376 216 N HA 0.385 5.125 4.740 0.000 0.000 0.249 216 N C 0.320 175.639 175.510 -0.319 0.000 1.140 216 N CA 0.366 53.067 53.050 -0.582 0.000 0.870 216 N CB 0.146 38.162 38.487 -0.784 0.000 1.124 216 N HN 0.678 nan 8.380 nan 0.000 0.505 217 A N 0.000 122.643 122.820 -0.296 0.000 2.254 217 A HA 0.000 4.320 4.320 0.000 0.000 0.244 217 A CA 0.000 51.937 52.037 -0.166 0.000 0.836 217 A CB 0.000 18.910 19.000 -0.150 0.000 0.831 217 A HN 0.000 nan 8.150 nan 0.000 0.486