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 1rzi_1_A DATA FIRST_RESID 2 DATA SEQUENCE IQMTQSPXSL SASVGDRVTI TcRASQSISS YLNWYQQKPG KVPKLLIYAA DATA SEQUENCE SSLQSGVPSR FSGSGSGTDF TLTISSLQPE DFATYYcQQS YSTSHTFGQG DATA SEQUENCE TKLEIKRTVA APSVFIFPPS DEQLKSGTAS VVcLLNNFYP REAKVQWKVD DATA SEQUENCE NALQSGNSQE SVTEQDSKDS TYSLSSTLTL SKADYEKHKV YAcEVTHQGL DATA SEQUENCE SSPVTKSFNR GE 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 I HA 0.000 nan 4.170 nan 0.000 0.288 2 I C 0.000 176.139 176.117 0.037 0.000 1.063 2 I CA 0.000 61.325 61.300 0.041 0.000 1.566 2 I CB 0.000 38.019 38.000 0.031 0.000 1.214 3 Q N 2.449 122.274 119.800 0.042 0.000 2.207 3 Q HA 0.760 5.100 4.340 -0.000 0.000 0.237 3 Q C -0.725 175.303 176.000 0.046 0.000 0.998 3 Q CA -0.700 55.129 55.803 0.044 0.000 0.951 3 Q CB 1.722 30.488 28.738 0.046 0.000 1.213 3 Q HN 0.035 nan 8.270 nan 0.000 0.499 4 M N 0.694 120.326 119.600 0.054 0.000 2.322 4 M HA 0.342 4.822 4.480 -0.000 0.000 0.286 4 M C -1.360 174.982 176.300 0.069 0.000 1.111 4 M CA -0.381 54.952 55.300 0.053 0.000 0.941 4 M CB 2.095 34.716 32.600 0.035 0.000 1.671 4 M HN 0.536 nan 8.290 nan 0.000 0.470 5 T N 3.510 118.109 114.554 0.075 0.000 2.772 5 T HA 0.618 4.968 4.350 -0.000 0.000 0.288 5 T C -0.454 174.303 174.700 0.095 0.000 0.994 5 T CA -0.405 61.743 62.100 0.080 0.000 0.951 5 T CB 1.114 70.026 68.868 0.075 0.000 0.933 5 T HN 0.490 nan 8.240 nan 0.000 0.447 6 Q N 1.800 121.657 119.800 0.095 0.000 2.323 6 Q HA 0.470 4.810 4.340 -0.000 0.000 0.271 6 Q C -0.773 175.277 176.000 0.083 0.000 1.048 6 Q CA -0.757 55.110 55.803 0.107 0.000 0.792 6 Q CB 2.312 31.122 28.738 0.119 0.000 1.280 6 Q HN 0.550 nan 8.270 nan 0.000 0.441 7 S N 2.989 118.736 115.700 0.077 0.000 2.584 7 S HA 0.334 4.804 4.470 -0.000 0.000 0.273 7 S C -2.156 172.476 174.600 0.052 0.000 1.311 7 S CA -0.956 57.277 58.200 0.055 0.000 1.034 7 S CB 0.428 63.656 63.200 0.046 0.000 0.939 7 S HN 0.386 nan 8.310 nan 0.000 0.513 11 L N -0.656 120.573 121.223 0.009 0.000 5.236 11 L HA 0.469 4.809 4.340 -0.000 0.000 0.226 11 L C -2.233 174.634 176.870 -0.005 0.000 1.071 11 L CA 0.011 54.857 54.840 0.011 0.000 0.816 11 L CB 0.003 42.076 42.059 0.023 0.000 1.403 11 L HN 1.040 nan 8.230 nan 0.000 0.249 12 S N 2.785 118.485 115.700 -0.001 0.000 2.594 12 S HA 1.005 5.475 4.470 -0.000 0.000 0.296 12 S C -0.328 174.265 174.600 -0.011 0.000 1.124 12 S CA -0.002 58.190 58.200 -0.015 0.000 1.011 12 S CB 1.668 64.911 63.200 0.072 0.000 1.016 12 S HN 1.107 nan 8.310 nan 0.000 0.485 13 A N 2.251 125.039 122.820 -0.053 0.000 2.483 13 A HA 0.951 5.271 4.320 -0.000 0.000 0.286 13 A C -0.189 177.445 177.584 0.083 0.000 1.207 13 A CA -0.726 51.336 52.037 0.042 0.000 0.764 13 A CB 1.147 20.220 19.000 0.122 0.000 1.341 13 A HN 0.643 nan 8.150 nan 0.000 0.428 14 S N -1.380 114.404 115.700 0.140 0.000 2.718 14 S HA 0.625 5.095 4.470 -0.000 0.000 0.292 14 S C -0.311 174.435 174.600 0.244 0.000 1.125 14 S CA -0.541 57.752 58.200 0.155 0.000 1.013 14 S CB 1.177 64.413 63.200 0.062 0.000 1.192 14 S HN 0.657 nan 8.310 nan 0.000 0.535 15 V N 1.183 121.178 119.914 0.136 0.000 2.465 15 V HA 0.583 4.703 4.120 -0.000 0.000 0.279 15 V C 1.234 177.324 176.094 -0.007 0.000 1.045 15 V CA 0.907 63.225 62.300 0.030 0.000 0.938 15 V CB 0.056 31.877 31.823 -0.004 0.000 0.986 15 V HN 1.253 nan 8.190 nan 0.000 0.467 16 G N 4.277 113.049 108.800 -0.047 0.000 2.308 16 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.221 16 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.221 16 G C 0.007 174.883 174.900 -0.040 0.000 1.032 16 G CA -0.006 45.066 45.100 -0.046 0.000 0.623 16 G HN 0.687 nan 8.290 nan 0.000 0.506 17 D N 0.736 121.130 120.400 -0.011 0.000 2.429 17 D HA 0.401 5.041 4.640 -0.000 0.000 0.233 17 D C 0.913 177.189 176.300 -0.040 0.000 1.202 17 D CA 0.544 54.539 54.000 -0.008 0.000 0.879 17 D CB 0.391 41.209 40.800 0.030 0.000 1.212 17 D HN 0.693 nan 8.370 nan 0.000 0.465 18 R N 0.481 120.951 120.500 -0.049 0.000 2.532 18 R HA 0.627 4.967 4.340 -0.000 0.000 0.295 18 R C -1.240 175.012 176.300 -0.080 0.000 0.968 18 R CA -0.660 55.391 56.100 -0.082 0.000 0.916 18 R CB 0.852 31.105 30.300 -0.078 0.000 1.124 18 R HN 0.278 nan 8.270 nan 0.000 0.463 19 V N 0.338 120.179 119.914 -0.121 0.000 3.167 19 V HA 0.662 4.782 4.120 -0.000 0.000 0.310 19 V C -0.970 175.032 176.094 -0.154 0.000 1.207 19 V CA -0.998 61.233 62.300 -0.115 0.000 1.059 19 V CB 2.379 34.137 31.823 -0.109 0.000 1.079 19 V HN 0.906 nan 8.190 nan 0.000 0.446 20 T N 1.314 115.792 114.554 -0.127 0.000 3.293 20 T HA 0.577 4.927 4.350 -0.000 0.000 0.320 20 T C -0.867 173.778 174.700 -0.091 0.000 0.995 20 T CA -0.081 61.936 62.100 -0.139 0.000 1.041 20 T CB 1.139 69.948 68.868 -0.099 0.000 1.058 20 T HN 0.528 nan 8.240 nan 0.000 0.453 21 I N 3.302 123.797 120.570 -0.125 0.000 2.301 21 I HA 0.274 4.444 4.170 -0.000 0.000 0.292 21 I C 0.513 176.704 176.117 0.125 0.000 1.046 21 I CA -0.143 61.159 61.300 0.002 0.000 1.282 21 I CB 0.967 38.965 38.000 -0.004 0.000 1.409 21 I HN 0.572 nan 8.210 nan 0.000 0.484 22 T N 4.950 119.605 114.554 0.168 0.000 2.806 22 T HA 0.225 4.575 4.350 -0.000 0.000 0.290 22 T C -0.499 174.393 174.700 0.319 0.000 0.966 22 T CA -0.423 61.817 62.100 0.234 0.000 1.060 22 T CB 0.988 69.936 68.868 0.134 0.000 0.927 22 T HN 0.631 nan 8.240 nan 0.000 0.485 23 c N 5.698 124.549 118.600 0.420 0.000 2.322 23 c HA 0.602 5.172 4.570 -0.000 0.000 0.324 23 c C 0.161 174.416 174.090 0.274 0.000 1.249 23 c CA -0.793 55.700 56.329 0.273 0.000 1.453 23 c CB -0.405 42.148 42.510 0.072 0.000 2.145 23 c HN 0.939 nan 8.230 nan 0.000 0.466 24 R N 3.170 123.787 120.500 0.195 0.000 2.596 24 R HA 0.825 5.165 4.340 -0.000 0.000 0.267 24 R C -0.338 176.060 176.300 0.163 0.000 1.026 24 R CA -0.324 55.890 56.100 0.190 0.000 1.087 24 R CB 1.705 32.079 30.300 0.122 0.000 1.132 24 R HN 0.830 nan 8.270 nan 0.000 0.531 25 A N 0.101 123.024 122.820 0.172 0.000 2.401 25 A HA 0.352 4.672 4.320 -0.000 0.000 0.310 25 A C 0.690 178.332 177.584 0.097 0.000 1.075 25 A CA -0.710 51.404 52.037 0.129 0.000 0.746 25 A CB 1.534 20.629 19.000 0.158 0.000 1.277 25 A HN 0.829 nan 8.150 nan 0.000 0.425 26 S N 1.424 117.169 115.700 0.075 0.000 2.354 26 S HA -0.126 4.344 4.470 -0.000 0.000 0.219 26 S C 0.762 175.398 174.600 0.061 0.000 1.035 26 S CA 1.174 59.411 58.200 0.061 0.000 1.037 26 S CB -0.537 62.695 63.200 0.053 0.000 0.956 26 S HN 0.781 nan 8.310 nan 0.000 0.428 27 Q N 0.404 120.245 119.800 0.069 0.000 2.241 27 Q HA 0.581 4.921 4.340 -0.000 0.000 0.262 27 Q C -0.836 175.213 176.000 0.081 0.000 1.014 27 Q CA -0.502 55.344 55.803 0.072 0.000 0.885 27 Q CB 1.563 30.348 28.738 0.080 0.000 1.311 27 Q HN 0.276 nan 8.270 nan 0.000 0.461 28 S N 0.652 116.392 115.700 0.066 0.000 2.565 28 S HA 0.263 4.732 4.470 -0.000 0.000 0.276 28 S C 0.892 175.437 174.600 -0.091 0.000 1.326 28 S CA -0.403 57.814 58.200 0.029 0.000 1.045 28 S CB 0.123 63.329 63.200 0.011 0.000 0.918 28 S HN 0.590 nan 8.310 nan 0.000 0.505 29 I N 1.856 122.334 120.570 -0.153 0.000 4.227 29 I HA 0.307 4.477 4.170 -0.000 0.000 0.334 29 I C 0.946 176.693 176.117 -0.616 0.000 1.341 29 I CA -0.014 60.918 61.300 -0.613 0.000 1.123 29 I CB -0.173 37.700 38.000 -0.212 0.000 1.097 29 I HN 0.696 nan 8.210 nan 0.000 0.399 30 S N 2.147 117.769 115.700 -0.131 0.000 4.156 30 S HA -0.271 4.199 4.470 -0.000 0.000 0.621 30 S C 0.698 175.469 174.600 0.286 0.000 1.870 30 S CA 1.375 59.601 58.200 0.044 0.000 4.247 30 S CB -1.679 61.526 63.200 0.008 0.000 0.203 30 S HN 0.603 nan 8.310 nan 0.000 0.460 31 S N 0.691 116.545 115.700 0.256 0.000 2.794 31 S HA 0.473 4.943 4.470 -0.000 0.000 0.244 31 S C -1.157 173.385 174.600 -0.095 0.000 1.045 31 S CA -0.202 58.096 58.200 0.163 0.000 1.114 31 S CB 0.556 63.790 63.200 0.056 0.000 1.085 31 S HN 0.520 nan 8.310 nan 0.000 0.488 32 Y N 2.167 122.406 120.300 -0.101 0.000 2.631 32 Y HA 0.462 5.012 4.550 -0.000 0.000 0.361 32 Y C -0.057 175.701 175.900 -0.237 0.000 0.941 32 Y CA -0.754 57.296 58.100 -0.083 0.000 1.327 32 Y CB 0.501 39.002 38.460 0.067 0.000 1.299 32 Y HN 0.307 nan 8.280 nan 0.000 0.578 33 L N 1.425 122.476 121.223 -0.286 0.000 2.342 33 L HA 0.660 5.000 4.340 -0.000 0.000 0.271 33 L C -1.292 175.394 176.870 -0.306 0.000 1.008 33 L CA -0.214 54.330 54.840 -0.494 0.000 0.818 33 L CB 1.823 43.234 42.059 -1.080 0.000 1.296 33 L HN 0.280 nan 8.230 nan 0.000 0.427 34 N N 2.974 121.479 118.700 -0.324 0.000 2.455 34 N HA 0.472 5.212 4.740 -0.000 0.000 0.278 34 N C -1.892 173.453 175.510 -0.274 0.000 1.291 34 N CA -0.218 52.729 53.050 -0.171 0.000 0.780 34 N CB 1.875 40.303 38.487 -0.098 0.000 1.520 34 N HN 0.567 nan 8.380 nan 0.000 0.486 35 W N 0.588 121.862 121.300 -0.044 0.000 2.819 35 W HA 0.525 5.185 4.660 -0.000 0.000 0.337 35 W C -0.887 175.615 176.519 -0.029 0.000 1.077 35 W CA -0.436 56.983 57.345 0.124 0.000 1.226 35 W CB 0.923 30.480 29.460 0.162 0.000 1.419 35 W HN 0.361 nan 8.180 nan 0.000 0.502 36 Y N 0.807 121.411 120.300 0.506 0.000 2.545 36 Y HA 0.417 4.967 4.550 -0.000 0.000 0.348 36 Y C -0.219 175.869 175.900 0.315 0.000 1.002 36 Y CA -1.515 56.800 58.100 0.358 0.000 1.039 36 Y CB 2.230 40.859 38.460 0.282 0.000 1.271 36 Y HN 0.308 nan 8.280 nan 0.000 0.467 37 Q N 2.731 122.721 119.800 0.318 0.000 2.333 37 Q HA 0.444 4.784 4.340 -0.000 0.000 0.267 37 Q C -1.590 174.431 176.000 0.035 0.000 1.012 37 Q CA -0.819 54.994 55.803 0.017 0.000 0.824 37 Q CB 2.125 30.859 28.738 -0.007 0.000 1.290 37 Q HN 0.843 nan 8.270 nan 0.000 0.449 38 Q N 3.846 123.631 119.800 -0.025 0.000 2.271 38 Q HA 0.397 4.737 4.340 -0.000 0.000 0.268 38 Q C -1.662 174.341 176.000 0.005 0.000 1.021 38 Q CA -0.596 55.226 55.803 0.032 0.000 0.802 38 Q CB 1.765 30.562 28.738 0.099 0.000 1.282 38 Q HN 0.521 nan 8.270 nan 0.000 0.431 39 K N 3.593 123.999 120.400 0.011 0.000 2.123 39 K HA 0.541 4.861 4.320 -0.000 0.000 0.248 39 K C -2.463 174.157 176.600 0.034 0.000 0.969 39 K CA -1.995 54.307 56.287 0.024 0.000 0.882 39 K CB 1.185 33.704 32.500 0.031 0.000 1.080 39 K HN 0.486 nan 8.250 nan 0.000 0.441 40 P HA -0.178 nan 4.420 nan 0.000 0.272 40 P C 0.572 177.887 177.300 0.026 0.000 1.210 40 P CA 0.892 64.014 63.100 0.036 0.000 0.789 40 P CB 0.189 31.913 31.700 0.040 0.000 0.849 41 G N -0.525 108.287 108.800 0.021 0.000 2.302 41 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.292 41 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.292 41 G C 0.288 175.194 174.900 0.010 0.000 1.005 41 G CA 0.892 46.001 45.100 0.014 0.000 0.708 41 G HN 0.472 nan 8.290 nan 0.000 0.527 42 K N -0.991 119.416 120.400 0.011 0.000 2.313 42 K HA 0.723 5.043 4.320 -0.000 0.000 0.235 42 K C 0.162 176.764 176.600 0.004 0.000 1.035 42 K CA -0.944 55.349 56.287 0.010 0.000 0.868 42 K CB 1.825 34.334 32.500 0.016 0.000 1.232 42 K HN -0.001 nan 8.250 nan 0.000 0.459 43 V N 2.262 122.180 119.914 0.006 0.000 2.716 43 V HA 0.263 4.383 4.120 -0.000 0.000 0.304 43 V C -2.147 173.957 176.094 0.017 0.000 1.053 43 V CA -1.973 60.327 62.300 0.001 0.000 0.984 43 V CB 1.255 33.081 31.823 0.006 0.000 1.021 43 V HN 0.584 nan 8.190 nan 0.000 0.467 44 P HA 0.105 nan 4.420 nan 0.000 0.263 44 P C -0.745 176.641 177.300 0.143 0.000 1.195 44 P CA 0.134 63.271 63.100 0.062 0.000 0.762 44 P CB 0.248 31.932 31.700 -0.027 0.000 0.799 45 K N 4.132 124.632 120.400 0.167 0.000 2.265 45 K HA 0.315 4.635 4.320 -0.000 0.000 0.267 45 K C -0.664 176.059 176.600 0.205 0.000 0.994 45 K CA -0.964 55.411 56.287 0.146 0.000 0.860 45 K CB 0.544 33.087 32.500 0.072 0.000 1.099 45 K HN 0.259 nan 8.250 nan 0.000 0.448 46 L N 6.004 127.339 121.223 0.188 0.000 2.462 46 L HA 0.073 4.413 4.340 -0.000 0.000 0.272 46 L C 0.156 177.047 176.870 0.035 0.000 1.166 46 L CA 0.501 55.367 54.840 0.042 0.000 0.880 46 L CB 0.387 42.426 42.059 -0.033 0.000 1.142 46 L HN 0.879 nan 8.230 nan 0.000 0.473 47 L N 4.938 126.189 121.223 0.047 0.000 2.296 47 L HA 0.294 4.634 4.340 -0.000 0.000 0.193 47 L C 0.372 177.294 176.870 0.086 0.000 1.123 47 L CA 0.269 55.154 54.840 0.076 0.000 0.805 47 L CB 0.061 42.239 42.059 0.198 0.000 1.004 47 L HN 0.506 nan 8.230 nan 0.000 0.478 48 I N -1.536 119.121 120.570 0.145 0.000 2.957 48 I HA 0.344 4.514 4.170 -0.000 0.000 0.310 48 I C -1.149 175.063 176.117 0.158 0.000 1.063 48 I CA -0.917 60.449 61.300 0.110 0.000 1.033 48 I CB 2.160 40.244 38.000 0.141 0.000 1.230 48 I HN 0.060 nan 8.210 nan 0.000 0.447 49 Y N 1.658 121.986 120.300 0.047 0.000 2.689 49 Y HA 0.661 5.211 4.550 -0.000 0.000 0.333 49 Y C -0.027 175.867 175.900 -0.011 0.000 1.208 49 Y CA -1.179 56.908 58.100 -0.022 0.000 1.055 49 Y CB 1.031 39.448 38.460 -0.072 0.000 1.304 49 Y HN 0.800 nan 8.280 nan 0.000 0.455 50 A N 0.645 123.533 122.820 0.114 0.000 2.925 50 A HA 0.135 4.455 4.320 -0.000 0.000 0.265 50 A C 1.679 179.239 177.584 -0.039 0.000 1.419 50 A CA 2.444 54.471 52.037 -0.017 0.000 0.807 50 A CB -2.367 16.614 19.000 -0.033 0.000 1.043 50 A HN 2.906 nan 8.150 nan 0.000 0.600 51 A N -2.718 120.119 122.820 0.028 0.000 1.691 51 A HA -0.233 4.087 4.320 -0.000 0.000 0.227 51 A C 2.253 179.944 177.584 0.178 0.000 0.423 51 A CA 2.940 55.087 52.037 0.183 0.000 1.102 51 A CB -2.214 16.941 19.000 0.258 0.000 1.455 51 A HN 2.590 nan 8.150 nan 0.000 0.714 52 S N -1.519 114.195 115.700 0.022 0.000 2.937 52 S HA 0.563 5.033 4.470 -0.000 0.000 0.252 52 S C 0.028 174.535 174.600 -0.155 0.000 1.022 52 S CA 0.872 59.050 58.200 -0.036 0.000 1.079 52 S CB 0.209 63.397 63.200 -0.019 0.000 1.035 52 S HN 1.169 nan 8.310 nan 0.000 0.594 53 S N 2.942 118.435 115.700 -0.345 0.000 2.488 53 S HA 0.502 4.972 4.470 -0.000 0.000 0.310 53 S C -0.375 173.860 174.600 -0.609 0.000 1.093 53 S CA -0.609 57.273 58.200 -0.530 0.000 1.129 53 S CB 0.387 63.143 63.200 -0.739 0.000 0.989 53 S HN 0.373 nan 8.310 nan 0.000 0.479 54 L N 3.274 124.346 121.223 -0.251 0.000 2.667 54 L HA 0.022 4.362 4.340 -0.000 0.000 0.278 54 L C 0.891 177.751 176.870 -0.017 0.000 1.217 54 L CA 0.624 55.397 54.840 -0.112 0.000 0.935 54 L CB -0.316 41.715 42.059 -0.047 0.000 1.193 54 L HN 0.544 nan 8.230 nan 0.000 0.493 55 Q N 1.829 121.673 119.800 0.072 0.000 2.584 55 Q HA 0.156 4.496 4.340 -0.000 0.000 0.235 55 Q C -0.007 176.042 176.000 0.082 0.000 1.079 55 Q CA 0.315 56.226 55.803 0.180 0.000 0.977 55 Q CB 0.655 29.473 28.738 0.133 0.000 1.293 55 Q HN 0.678 nan 8.270 nan 0.000 0.553 56 S N 0.019 115.764 115.700 0.075 0.000 2.549 56 S HA 0.448 4.918 4.470 -0.000 0.000 0.279 56 S C 0.528 175.131 174.600 0.005 0.000 1.321 56 S CA 0.567 58.788 58.200 0.035 0.000 1.054 56 S CB 0.282 63.501 63.200 0.032 0.000 0.899 56 S HN 0.872 nan 8.310 nan 0.000 0.497 57 G N 1.842 110.636 108.800 -0.009 0.000 2.157 57 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.248 57 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.248 57 G C -0.033 174.829 174.900 -0.064 0.000 0.979 57 G CA -0.023 45.060 45.100 -0.028 0.000 0.650 57 G HN 0.747 nan 8.290 nan 0.000 0.529 58 V N 1.593 121.461 119.914 -0.076 0.000 2.406 58 V HA 0.445 4.565 4.120 -0.000 0.000 0.272 58 V C -1.105 174.931 176.094 -0.098 0.000 1.043 58 V CA -1.617 60.590 62.300 -0.155 0.000 0.915 58 V CB 1.073 32.794 31.823 -0.170 0.000 0.988 58 V HN 0.162 nan 8.190 nan 0.000 0.466 59 P HA 0.003 nan 4.420 nan 0.000 0.266 59 P C 0.969 178.350 177.300 0.136 0.000 1.186 59 P CA 0.189 63.313 63.100 0.039 0.000 0.767 59 P CB 0.474 32.234 31.700 0.099 0.000 0.820 60 S N 2.651 118.406 115.700 0.091 0.000 2.595 60 S HA -0.143 4.327 4.470 -0.000 0.000 0.235 60 S C 1.360 176.005 174.600 0.075 0.000 0.974 60 S CA 0.337 58.579 58.200 0.070 0.000 0.942 60 S CB -0.610 62.606 63.200 0.027 0.000 0.766 60 S HN 0.531 nan 8.310 nan 0.000 0.536 61 R N -0.517 120.061 120.500 0.130 0.000 2.193 61 R HA 0.173 4.513 4.340 -0.000 0.000 0.213 61 R C -0.410 175.825 176.300 -0.109 0.000 1.055 61 R CA 0.181 56.276 56.100 -0.008 0.000 0.995 61 R CB -0.525 29.738 30.300 -0.062 0.000 0.893 61 R HN 0.416 nan 8.270 nan 0.000 0.459 62 F N 2.579 122.473 119.950 -0.092 0.000 2.427 62 F HA 0.254 4.781 4.527 -0.000 0.000 0.352 62 F C 0.437 176.160 175.800 -0.129 0.000 1.100 62 F CA -0.311 57.615 58.000 -0.122 0.000 1.191 62 F CB 1.477 40.425 39.000 -0.087 0.000 1.128 62 F HN 0.046 nan 8.300 nan 0.000 0.533 63 S N 1.171 116.834 115.700 -0.062 0.000 2.566 63 S HA 0.773 5.243 4.470 -0.000 0.000 0.273 63 S C -0.590 173.906 174.600 -0.172 0.000 1.157 63 S CA -0.912 57.233 58.200 -0.091 0.000 0.938 63 S CB 1.190 64.335 63.200 -0.091 0.000 1.087 63 S HN 0.901 nan 8.310 nan 0.000 0.474 64 G N 0.604 109.319 108.800 -0.142 0.000 2.462 64 G HA2 0.742 4.702 3.960 -0.000 0.000 0.319 64 G HA3 0.742 4.702 3.960 -0.000 0.000 0.319 64 G C -0.755 174.120 174.900 -0.042 0.000 1.171 64 G CA -0.842 44.174 45.100 -0.140 0.000 0.920 64 G HN 1.003 nan 8.290 nan 0.000 0.499 65 S N -1.858 113.866 115.700 0.040 0.000 2.580 65 S HA 0.704 5.174 4.470 -0.000 0.000 0.281 65 S C -0.294 174.355 174.600 0.082 0.000 1.129 65 S CA 0.471 58.692 58.200 0.034 0.000 0.862 65 S CB 1.245 64.433 63.200 -0.021 0.000 1.090 65 S HN 2.433 nan 8.310 nan 0.000 0.451 66 G N 1.549 110.351 108.800 0.004 0.000 2.674 66 G HA2 0.333 4.293 3.960 -0.000 0.000 0.686 66 G HA3 0.333 4.293 3.960 -0.000 0.000 0.686 66 G C -0.478 174.240 174.900 -0.303 0.000 1.195 66 G CA 0.038 45.043 45.100 -0.158 0.000 0.776 66 G HN 1.577 nan 8.290 nan 0.000 0.654 67 S N 0.403 115.783 115.700 -0.532 0.000 2.921 67 S HA 0.973 5.443 4.470 -0.000 0.000 0.315 67 S C 1.806 176.007 174.600 -0.665 0.000 1.087 67 S CA 0.598 58.528 58.200 -0.452 0.000 0.877 67 S CB 1.283 64.391 63.200 -0.154 0.000 1.340 67 S HN 2.858 nan 8.310 nan 0.000 0.622 68 G N 1.316 109.995 108.800 -0.202 0.000 2.879 68 G HA2 -0.436 3.524 3.960 -0.000 0.000 0.353 68 G HA3 -0.436 3.524 3.960 -0.000 0.000 0.353 68 G C 1.056 175.969 174.900 0.021 0.000 1.182 68 G CA 2.824 47.876 45.100 -0.081 0.000 0.957 68 G HN 2.012 nan 8.290 nan 0.000 0.587 69 T N -2.698 111.822 114.554 -0.057 0.000 2.975 69 T HA 0.447 4.797 4.350 -0.000 0.000 0.257 69 T C -0.046 174.738 174.700 0.141 0.000 1.003 69 T CA 0.955 63.127 62.100 0.121 0.000 0.932 69 T CB 0.728 69.634 68.868 0.064 0.000 1.087 69 T HN 0.437 nan 8.240 nan 0.000 0.512 70 D N 0.850 121.098 120.400 -0.253 0.000 2.649 70 D HA 0.647 5.287 4.640 -0.000 0.000 0.249 70 D C -1.214 174.785 176.300 -0.501 0.000 1.112 70 D CA -0.437 53.484 54.000 -0.132 0.000 0.850 70 D CB 1.611 42.365 40.800 -0.076 0.000 1.399 70 D HN 0.157 nan 8.370 nan 0.000 0.503 71 F N -0.253 119.781 119.950 0.140 0.000 2.620 71 F HA 0.599 5.126 4.527 -0.000 0.000 0.320 71 F C 0.467 176.464 175.800 0.329 0.000 1.069 71 F CA -0.800 57.340 58.000 0.234 0.000 0.953 71 F CB 2.265 41.442 39.000 0.296 0.000 1.322 71 F HN -0.077 nan 8.300 nan 0.000 0.479 72 T N 2.394 117.207 114.554 0.432 0.000 2.879 72 T HA 0.503 4.853 4.350 -0.000 0.000 0.290 72 T C -1.737 172.811 174.700 -0.252 0.000 0.993 72 T CA -0.393 61.791 62.100 0.139 0.000 0.975 72 T CB 1.123 70.002 68.868 0.019 0.000 0.981 72 T HN 0.484 nan 8.240 nan 0.000 0.439 73 L N 5.338 126.135 121.223 -0.711 0.000 2.262 73 L HA 0.627 4.967 4.340 -0.000 0.000 0.288 73 L C -0.255 176.283 176.870 -0.553 0.000 1.035 73 L CA 0.120 54.352 54.840 -1.014 0.000 0.820 73 L CB 0.703 41.836 42.059 -1.544 0.000 1.204 73 L HN 0.601 nan 8.230 nan 0.000 0.424 74 T N 6.043 120.345 114.554 -0.420 0.000 2.770 74 T HA 0.520 4.870 4.350 -0.000 0.000 0.283 74 T C -0.162 174.311 174.700 -0.379 0.000 0.988 74 T CA -0.256 61.649 62.100 -0.325 0.000 0.957 74 T CB 1.081 69.819 68.868 -0.216 0.000 0.930 74 T HN 0.642 nan 8.240 nan 0.000 0.443 75 I N 2.061 122.381 120.570 -0.417 0.000 2.404 75 I HA 0.430 4.600 4.170 -0.000 0.000 0.293 75 I C 1.464 177.391 176.117 -0.317 0.000 0.992 75 I CA -0.537 60.467 61.300 -0.493 0.000 1.149 75 I CB 1.765 39.274 38.000 -0.819 0.000 1.315 75 I HN 0.715 nan 8.210 nan 0.000 0.446 76 S N 4.955 120.496 115.700 -0.265 0.000 2.392 76 S HA -0.162 4.308 4.470 -0.000 0.000 0.225 76 S C 0.905 175.422 174.600 -0.138 0.000 1.041 76 S CA 1.442 59.543 58.200 -0.165 0.000 1.100 76 S CB -0.413 62.711 63.200 -0.126 0.000 1.029 76 S HN 0.801 nan 8.310 nan 0.000 0.424 77 S N -1.021 114.592 115.700 -0.144 0.000 2.627 77 S HA 0.708 5.178 4.470 -0.000 0.000 0.283 77 S C -1.372 173.138 174.600 -0.150 0.000 1.127 77 S CA -0.981 57.151 58.200 -0.114 0.000 0.863 77 S CB 1.301 64.454 63.200 -0.079 0.000 1.121 77 S HN 0.486 nan 8.310 nan 0.000 0.479 78 L N 2.691 123.829 121.223 -0.141 0.000 2.334 78 L HA 0.600 4.940 4.340 -0.000 0.000 0.276 78 L C -0.349 176.366 176.870 -0.258 0.000 1.014 78 L CA -0.506 54.209 54.840 -0.208 0.000 0.815 78 L CB 1.817 43.771 42.059 -0.176 0.000 1.268 78 L HN 0.735 nan 8.230 nan 0.000 0.428 79 Q N 3.045 122.654 119.800 -0.319 0.000 2.496 79 Q HA 0.349 4.689 4.340 -0.000 0.000 0.286 79 Q C -1.935 173.813 176.000 -0.420 0.000 1.103 79 Q CA -1.802 53.832 55.803 -0.282 0.000 0.813 79 Q CB 2.017 30.682 28.738 -0.121 0.000 1.444 79 Q HN 0.288 nan 8.270 nan 0.000 0.443 80 P HA -0.241 nan 4.420 nan 0.000 0.218 80 P C 0.164 177.403 177.300 -0.101 0.000 1.147 80 P CA 1.688 64.684 63.100 -0.173 0.000 0.827 80 P CB 0.326 31.994 31.700 -0.054 0.000 0.778 81 E N -1.416 118.734 120.200 -0.083 0.000 2.190 81 E HA -0.072 4.278 4.350 -0.000 0.000 0.191 81 E C 1.312 177.966 176.600 0.089 0.000 0.978 81 E CA 0.605 57.016 56.400 0.018 0.000 0.839 81 E CB -0.409 29.307 29.700 0.027 0.000 0.787 81 E HN 0.256 nan 8.360 nan 0.000 0.473 82 D N 0.357 120.788 120.400 0.052 0.000 2.347 82 D HA -0.061 4.579 4.640 -0.000 0.000 0.215 82 D C -0.243 176.291 176.300 0.390 0.000 0.976 82 D CA 0.505 54.657 54.000 0.253 0.000 0.884 82 D CB -0.012 40.830 40.800 0.071 0.000 0.915 82 D HN 0.072 nan 8.370 nan 0.000 0.526 83 F N 1.302 121.370 119.950 0.197 0.000 2.566 83 F HA 0.439 4.966 4.527 -0.000 0.000 0.349 83 F C 0.894 176.771 175.800 0.129 0.000 1.245 83 F CA -1.158 56.940 58.000 0.163 0.000 1.169 83 F CB -0.582 38.475 39.000 0.095 0.000 1.470 83 F HN -0.183 nan 8.300 nan 0.000 0.634 84 A N 1.370 124.383 122.820 0.322 0.000 3.434 84 A HA 0.866 5.186 4.320 -0.000 0.000 0.247 84 A C -0.517 177.059 177.584 -0.015 0.000 1.075 84 A CA -0.562 51.508 52.037 0.055 0.000 0.737 84 A CB 0.857 19.772 19.000 -0.141 0.000 1.412 84 A HN 0.222 nan 8.150 nan 0.000 0.691 85 T N 0.698 115.126 114.554 -0.209 0.000 2.812 85 T HA 0.604 4.954 4.350 -0.000 0.000 0.282 85 T C -1.775 172.687 174.700 -0.397 0.000 0.990 85 T CA 0.197 62.169 62.100 -0.213 0.000 0.960 85 T CB 0.425 69.168 68.868 -0.208 0.000 0.948 85 T HN 0.320 nan 8.240 nan 0.000 0.438 86 Y N 1.958 122.228 120.300 -0.050 0.000 2.341 86 Y HA 0.554 5.104 4.550 -0.000 0.000 0.337 86 Y C -0.469 175.438 175.900 0.012 0.000 1.014 86 Y CA -1.078 57.102 58.100 0.133 0.000 1.111 86 Y CB 1.008 39.625 38.460 0.263 0.000 1.194 86 Y HN 0.581 nan 8.280 nan 0.000 0.462 87 Y N 1.992 122.509 120.300 0.361 0.000 2.364 87 Y HA 0.523 5.073 4.550 -0.000 0.000 0.340 87 Y C 0.172 176.261 175.900 0.315 0.000 0.975 87 Y CA -1.284 56.956 58.100 0.233 0.000 1.089 87 Y CB 1.330 39.759 38.460 -0.052 0.000 1.192 87 Y HN 0.758 nan 8.280 nan 0.000 0.454 88 c N 2.083 120.828 118.600 0.242 0.000 2.358 88 c HA 0.799 5.369 4.570 -0.000 0.000 0.354 88 c C -0.571 173.601 174.090 0.138 0.000 1.183 88 c CA -0.648 55.562 56.329 -0.198 0.000 2.150 88 c CB 1.281 43.241 42.510 -0.917 0.000 2.361 88 c HN 0.908 nan 8.230 nan 0.000 0.535 89 Q N 1.581 121.338 119.800 -0.072 0.000 2.271 89 Q HA 0.398 4.738 4.340 -0.000 0.000 0.268 89 Q C -1.226 174.594 176.000 -0.300 0.000 1.021 89 Q CA -0.116 55.558 55.803 -0.214 0.000 0.802 89 Q CB 1.935 30.429 28.738 -0.406 0.000 1.282 89 Q HN 0.939 nan 8.270 nan 0.000 0.431 90 Q N 1.593 121.226 119.800 -0.277 0.000 2.295 90 Q HA 0.290 4.630 4.340 -0.000 0.000 0.259 90 Q C -0.869 174.989 176.000 -0.237 0.000 0.976 90 Q CA 0.373 56.049 55.803 -0.211 0.000 0.923 90 Q CB 1.712 30.386 28.738 -0.107 0.000 1.185 90 Q HN 0.417 nan 8.270 nan 0.000 0.410 91 S N 3.147 118.717 115.700 -0.216 0.000 2.711 91 S HA 0.209 4.679 4.470 -0.000 0.000 0.247 91 S C -0.683 173.920 174.600 0.005 0.000 1.079 91 S CA -0.431 57.510 58.200 -0.431 0.000 1.050 91 S CB -0.232 62.686 63.200 -0.470 0.000 0.885 91 S HN 0.757 nan 8.310 nan 0.000 0.498 92 Y N 0.998 121.246 120.300 -0.088 0.000 2.382 92 Y HA 0.448 4.998 4.550 -0.000 0.000 0.292 92 Y C 1.532 177.340 175.900 -0.154 0.000 1.151 92 Y CA 0.799 58.781 58.100 -0.197 0.000 1.198 92 Y CB -0.616 37.745 38.460 -0.165 0.000 1.195 92 Y HN 0.335 nan 8.280 nan 0.000 0.530 93 S N -0.886 114.755 115.700 -0.098 0.000 2.587 93 S HA -0.042 4.428 4.470 -0.000 0.000 0.252 93 S C 1.699 176.240 174.600 -0.098 0.000 1.282 93 S CA 0.659 58.752 58.200 -0.179 0.000 0.977 93 S CB 0.314 63.486 63.200 -0.047 0.000 1.015 93 S HN 0.559 nan 8.310 nan 0.000 0.557 94 T N -0.217 114.283 114.554 -0.089 0.000 2.937 94 T HA 0.087 4.437 4.350 -0.000 0.000 0.260 94 T C 0.792 175.447 174.700 -0.075 0.000 1.051 94 T CA 1.211 63.263 62.100 -0.079 0.000 1.141 94 T CB -0.351 68.467 68.868 -0.083 0.000 0.879 94 T HN 0.391 nan 8.240 nan 0.000 0.459 95 S N 1.210 116.884 115.700 -0.044 0.000 2.474 95 S HA 0.328 4.798 4.470 -0.000 0.000 0.320 95 S C -0.515 174.101 174.600 0.027 0.000 1.067 95 S CA -0.744 57.424 58.200 -0.054 0.000 1.127 95 S CB -0.501 62.673 63.200 -0.042 0.000 0.971 95 S HN 0.635 nan 8.310 nan 0.000 0.472 96 H N 2.740 121.745 119.070 -0.109 0.000 3.038 96 H HA 0.106 4.662 4.556 -0.000 0.000 0.338 96 H C 0.304 175.508 175.328 -0.207 0.000 1.041 96 H CA 0.103 56.049 56.048 -0.170 0.000 1.394 96 H CB 0.601 30.226 29.762 -0.228 0.000 1.357 96 H HN 0.412 nan 8.280 nan 0.000 0.600 97 T N 3.618 118.103 114.554 -0.114 0.000 2.876 97 T HA 0.330 4.680 4.350 -0.000 0.000 0.289 97 T C -0.596 173.996 174.700 -0.180 0.000 1.014 97 T CA -0.660 61.379 62.100 -0.103 0.000 0.986 97 T CB 1.058 69.914 68.868 -0.019 0.000 1.021 97 T HN 0.273 nan 8.240 nan 0.000 0.458 98 F N 0.543 120.495 119.950 0.004 0.000 2.483 98 F HA 0.661 5.188 4.527 -0.000 0.000 0.329 98 F C 1.200 177.020 175.800 0.034 0.000 1.064 98 F CA -0.729 57.274 58.000 0.005 0.000 0.986 98 F CB 1.461 40.451 39.000 -0.017 0.000 1.218 98 F HN 0.672 nan 8.300 nan 0.000 0.484 99 G N 0.122 109.118 108.800 0.326 0.000 2.502 99 G HA2 0.298 4.258 3.960 -0.000 0.000 0.305 99 G HA3 0.298 4.258 3.960 -0.000 0.000 0.305 99 G C 0.124 175.169 174.900 0.240 0.000 1.190 99 G CA -0.602 44.620 45.100 0.203 0.000 0.933 99 G HN 0.781 nan 8.290 nan 0.000 0.503 100 Q N -0.478 119.423 119.800 0.169 0.000 2.437 100 Q HA 0.321 4.661 4.340 -0.000 0.000 0.210 100 Q C 1.039 177.133 176.000 0.155 0.000 0.972 100 Q CA 0.488 56.389 55.803 0.164 0.000 0.903 100 Q CB -0.076 28.724 28.738 0.103 0.000 0.967 100 Q HN 1.392 nan 8.270 nan 0.000 0.486 101 G N -0.163 108.670 108.800 0.055 0.000 2.712 101 G HA2 -0.091 3.869 3.960 -0.000 0.000 0.686 101 G HA3 -0.091 3.869 3.960 -0.000 0.000 0.686 101 G C -0.689 174.107 174.900 -0.172 0.000 1.181 101 G CA -0.436 44.468 45.100 -0.327 0.000 0.762 101 G HN 0.151 nan 8.290 nan 0.000 0.641 102 T N 2.081 116.549 114.554 -0.143 0.000 2.934 102 T HA 0.463 4.813 4.350 -0.000 0.000 0.328 102 T C 0.166 174.887 174.700 0.035 0.000 1.068 102 T CA -0.700 61.404 62.100 0.007 0.000 1.018 102 T CB 1.470 70.407 68.868 0.115 0.000 1.009 102 T HN 0.613 nan 8.240 nan 0.000 0.471 103 K N 3.661 124.062 120.400 0.001 0.000 2.338 103 K HA 0.309 4.629 4.320 -0.000 0.000 0.290 103 K C -0.358 176.282 176.600 0.067 0.000 1.069 103 K CA -0.340 55.966 56.287 0.032 0.000 0.941 103 K CB 0.392 32.898 32.500 0.009 0.000 1.023 103 K HN 0.554 nan 8.250 nan 0.000 0.477 104 L N 4.978 126.284 121.223 0.139 0.000 2.281 104 L HA 0.206 4.545 4.340 -0.000 0.000 0.285 104 L C 0.216 177.029 176.870 -0.095 0.000 1.074 104 L CA -0.439 54.455 54.840 0.090 0.000 0.817 104 L CB 0.793 43.033 42.059 0.303 0.000 1.168 104 L HN 0.644 nan 8.230 nan 0.000 0.434 105 E N 3.582 123.626 120.200 -0.260 0.000 2.263 105 E HA 0.559 4.909 4.350 -0.000 0.000 0.264 105 E C -0.816 175.340 176.600 -0.740 0.000 0.923 105 E CA -0.927 55.252 56.400 -0.368 0.000 0.802 105 E CB 1.804 31.488 29.700 -0.027 0.000 1.228 105 E HN 0.251 nan 8.360 nan 0.000 0.417 106 I N 1.747 121.868 120.570 -0.749 0.000 2.471 106 I HA 0.116 4.286 4.170 -0.000 0.000 0.286 106 I C 0.646 176.594 176.117 -0.281 0.000 1.079 106 I CA -0.256 60.690 61.300 -0.590 0.000 1.398 106 I CB 0.220 38.098 38.000 -0.203 0.000 1.403 106 I HN 0.643 nan 8.210 nan 0.000 0.530 107 K N 7.394 127.674 120.400 -0.200 0.000 2.138 107 K HA 0.484 4.804 4.320 -0.000 0.000 0.251 107 K C -0.125 176.267 176.600 -0.348 0.000 1.015 107 K CA -0.243 55.937 56.287 -0.179 0.000 0.917 107 K CB 1.036 33.514 32.500 -0.036 0.000 1.021 107 K HN 0.845 nan 8.250 nan 0.000 0.485 108 R N -1.263 118.957 120.500 -0.468 0.000 2.888 108 R HA 0.132 4.472 4.340 -0.000 0.000 0.277 108 R C -1.428 174.726 176.300 -0.244 0.000 0.981 108 R CA -0.943 54.933 56.100 -0.373 0.000 0.841 108 R CB -0.071 29.937 30.300 -0.486 0.000 1.405 108 R HN 0.607 nan 8.270 nan 0.000 0.472 109 T N -0.579 113.900 114.554 -0.126 0.000 2.889 109 T HA 0.445 4.795 4.350 -0.000 0.000 0.291 109 T C 0.636 175.386 174.700 0.083 0.000 0.995 109 T CA -0.750 61.348 62.100 -0.003 0.000 1.092 109 T CB 1.200 70.072 68.868 0.006 0.000 0.954 109 T HN 0.431 nan 8.240 nan 0.000 0.506 110 V N 2.001 122.015 119.914 0.166 0.000 2.902 110 V HA 0.314 4.434 4.120 -0.000 0.000 0.297 110 V C 0.866 177.068 176.094 0.180 0.000 1.230 110 V CA 0.683 63.126 62.300 0.238 0.000 1.344 110 V CB -0.578 31.361 31.823 0.194 0.000 0.889 110 V HN 1.294 nan 8.190 nan 0.000 0.515 111 A N 4.309 127.261 122.820 0.220 0.000 2.651 111 A HA 0.749 5.069 4.320 -0.000 0.000 0.290 111 A C 0.016 177.632 177.584 0.054 0.000 1.185 111 A CA 0.004 52.123 52.037 0.137 0.000 0.746 111 A CB 0.789 19.883 19.000 0.156 0.000 1.213 111 A HN 1.561 nan 8.150 nan 0.000 0.429 112 A N 4.773 127.557 122.820 -0.060 0.000 2.520 112 A HA 0.583 4.903 4.320 -0.000 0.000 0.245 112 A C -1.811 175.653 177.584 -0.201 0.000 1.072 112 A CA -0.755 51.117 52.037 -0.275 0.000 0.761 112 A CB -0.408 18.504 19.000 -0.146 0.000 1.004 112 A HN 0.599 nan 8.150 nan 0.000 0.499 113 P HA 0.138 nan 4.420 nan 0.000 0.272 113 P C -0.476 176.742 177.300 -0.138 0.000 1.223 113 P CA -0.116 62.902 63.100 -0.137 0.000 0.784 113 P CB 0.841 32.323 31.700 -0.363 0.000 0.923 114 S N 1.074 116.736 115.700 -0.063 0.000 2.520 114 S HA 0.282 4.752 4.470 -0.000 0.000 0.324 114 S C 0.270 174.631 174.600 -0.399 0.000 1.069 114 S CA -0.646 57.445 58.200 -0.181 0.000 1.121 114 S CB 0.310 63.488 63.200 -0.036 0.000 0.971 114 S HN 0.185 nan 8.310 nan 0.000 0.463 115 V N 4.048 123.644 119.914 -0.530 0.000 3.096 115 V HA 0.403 4.523 4.120 -0.000 0.000 0.306 115 V C -0.465 174.965 176.094 -1.107 0.000 1.088 115 V CA 0.270 62.233 62.300 -0.562 0.000 1.129 115 V CB 0.076 31.679 31.823 -0.366 0.000 1.014 115 V HN 0.742 nan 8.190 nan 0.000 0.486 116 F N 2.550 122.383 119.950 -0.194 0.000 2.615 116 F HA 0.561 5.088 4.527 -0.000 0.000 0.312 116 F C -0.346 175.265 175.800 -0.315 0.000 1.119 116 F CA -0.406 57.419 58.000 -0.292 0.000 0.979 116 F CB 1.769 40.497 39.000 -0.454 0.000 1.266 116 F HN 0.233 nan 8.300 nan 0.000 0.444 117 I N 3.966 124.488 120.570 -0.081 0.000 2.623 117 I HA 0.367 4.537 4.170 -0.000 0.000 0.275 117 I C -1.363 174.809 176.117 0.091 0.000 1.108 117 I CA -0.490 60.831 61.300 0.036 0.000 1.120 117 I CB 0.137 38.236 38.000 0.165 0.000 1.249 117 I HN 0.347 nan 8.210 nan 0.000 0.500 118 F N 8.386 128.384 119.950 0.080 0.000 2.468 118 F HA 0.328 4.855 4.527 -0.000 0.000 0.356 118 F C -1.636 174.051 175.800 -0.189 0.000 1.167 118 F CA -2.764 55.208 58.000 -0.046 0.000 1.135 118 F CB -0.658 38.331 39.000 -0.018 0.000 1.197 118 F HN 0.266 nan 8.300 nan 0.000 0.569 119 P HA 0.058 nan 4.420 nan 0.000 0.270 119 P C -2.495 174.646 177.300 -0.265 0.000 1.227 119 P CA -1.052 61.577 63.100 -0.784 0.000 0.788 119 P CB -0.077 30.569 31.700 -1.757 0.000 0.926 120 P HA -0.058 nan 4.420 nan 0.000 0.269 120 P C 0.785 178.045 177.300 -0.066 0.000 1.211 120 P CA 0.395 63.432 63.100 -0.105 0.000 0.781 120 P CB 0.109 31.735 31.700 -0.124 0.000 0.877 121 S N 0.707 116.371 115.700 -0.061 0.000 2.136 121 S HA 0.109 4.579 4.470 -0.000 0.000 0.205 121 S C 0.537 175.129 174.600 -0.014 0.000 1.346 121 S CA 0.547 58.715 58.200 -0.053 0.000 1.084 121 S CB -0.112 63.053 63.200 -0.058 0.000 0.767 121 S HN 0.468 nan 8.310 nan 0.000 0.423 122 D N -0.600 119.793 120.400 -0.012 0.000 2.409 122 D HA 0.145 4.785 4.640 -0.000 0.000 0.301 122 D C 1.719 178.022 176.300 0.006 0.000 1.095 122 D CA 0.165 54.170 54.000 0.008 0.000 0.929 122 D CB -0.326 40.475 40.800 0.002 0.000 1.623 122 D HN 0.330 nan 8.370 nan 0.000 0.506 123 E N 1.735 121.930 120.200 -0.008 0.000 2.204 123 E HA -0.154 4.196 4.350 -0.000 0.000 0.195 123 E C 1.876 178.472 176.600 -0.006 0.000 0.990 123 E CA 0.878 57.273 56.400 -0.008 0.000 0.821 123 E CB -0.036 29.655 29.700 -0.016 0.000 0.750 123 E HN 0.353 nan 8.360 nan 0.000 0.477 124 Q N 0.207 120.000 119.800 -0.011 0.000 2.008 124 Q HA -0.100 4.240 4.340 -0.000 0.000 0.196 124 Q C 2.134 178.135 176.000 0.002 0.000 0.973 124 Q CA 0.880 56.674 55.803 -0.015 0.000 0.826 124 Q CB -0.185 28.532 28.738 -0.035 0.000 0.894 124 Q HN 0.289 nan 8.270 nan 0.000 0.439 125 L N 0.731 121.967 121.223 0.021 0.000 2.051 125 L HA -0.236 4.104 4.340 -0.000 0.000 0.214 125 L C 2.347 179.246 176.870 0.049 0.000 1.076 125 L CA 1.360 56.237 54.840 0.062 0.000 0.758 125 L CB -0.343 41.779 42.059 0.105 0.000 0.890 125 L HN 0.149 nan 8.230 nan 0.000 0.433 126 K N -0.288 120.130 120.400 0.031 0.000 2.366 126 K HA -0.043 4.277 4.320 -0.000 0.000 0.198 126 K C 2.206 178.815 176.600 0.016 0.000 1.044 126 K CA 1.035 57.336 56.287 0.023 0.000 0.973 126 K CB -0.271 32.239 32.500 0.016 0.000 0.767 126 K HN 0.369 nan 8.250 nan 0.000 0.475 127 S N -1.702 114.005 115.700 0.011 0.000 2.461 127 S HA 0.072 4.542 4.470 -0.000 0.000 0.228 127 S C 1.514 176.120 174.600 0.009 0.000 1.005 127 S CA 0.965 59.168 58.200 0.006 0.000 0.942 127 S CB 0.209 63.408 63.200 -0.002 0.000 0.776 127 S HN 0.321 nan 8.310 nan 0.000 0.514 128 G N 0.075 108.884 108.800 0.016 0.000 2.485 128 G HA2 -0.047 3.913 3.960 -0.000 0.000 0.181 128 G HA3 -0.047 3.913 3.960 -0.000 0.000 0.181 128 G C 0.252 175.165 174.900 0.022 0.000 0.999 128 G CA 0.311 45.423 45.100 0.020 0.000 0.721 128 G HN 1.218 nan 8.290 nan 0.000 0.486 129 T N -2.274 112.286 114.554 0.010 0.000 2.693 129 T HA 0.927 5.277 4.350 -0.000 0.000 0.278 129 T C -0.715 173.963 174.700 -0.036 0.000 0.994 129 T CA 0.101 62.197 62.100 -0.007 0.000 1.033 129 T CB 2.033 70.885 68.868 -0.027 0.000 1.342 129 T HN 1.934 nan 8.240 nan 0.000 0.538 130 A N 1.110 123.861 122.820 -0.114 0.000 2.513 130 A HA 0.643 4.963 4.320 -0.000 0.000 0.285 130 A C -0.486 176.901 177.584 -0.329 0.000 1.047 130 A CA -0.750 51.132 52.037 -0.259 0.000 0.864 130 A CB 0.955 19.664 19.000 -0.485 0.000 1.373 130 A HN 0.845 nan 8.150 nan 0.000 0.403 131 S N 0.549 116.102 115.700 -0.245 0.000 2.541 131 S HA 0.652 5.122 4.470 -0.000 0.000 0.283 131 S C -0.274 174.183 174.600 -0.238 0.000 1.196 131 S CA -0.619 57.452 58.200 -0.215 0.000 1.062 131 S CB 1.747 64.880 63.200 -0.113 0.000 1.009 131 S HN 0.801 nan 8.310 nan 0.000 0.502 132 V N 3.457 123.222 119.914 -0.247 0.000 2.376 132 V HA 0.302 4.422 4.120 -0.000 0.000 0.287 132 V C -0.593 175.531 176.094 0.050 0.000 1.015 132 V CA -0.576 61.638 62.300 -0.143 0.000 0.834 132 V CB 1.669 33.320 31.823 -0.287 0.000 1.001 132 V HN 0.734 nan 8.190 nan 0.000 0.428 133 V N 5.024 125.038 119.914 0.166 0.000 2.385 133 V HA 0.231 4.351 4.120 -0.000 0.000 0.269 133 V C 0.247 176.491 176.094 0.251 0.000 1.043 133 V CA -0.330 62.112 62.300 0.237 0.000 0.906 133 V CB 1.264 33.239 31.823 0.254 0.000 0.995 133 V HN 0.960 nan 8.190 nan 0.000 0.467 134 c N 8.124 126.908 118.600 0.308 0.000 2.250 134 c HA 0.654 5.224 4.570 -0.000 0.000 0.319 134 c C -0.178 173.935 174.090 0.039 0.000 1.124 134 c CA -0.791 55.620 56.329 0.137 0.000 1.527 134 c CB -0.725 41.803 42.510 0.030 0.000 2.001 134 c HN 0.884 nan 8.230 nan 0.000 0.435 135 L N 5.545 126.761 121.223 -0.011 0.000 2.399 135 L HA 0.742 5.082 4.340 -0.000 0.000 0.266 135 L C -0.996 175.934 176.870 0.100 0.000 1.114 135 L CA -0.025 54.844 54.840 0.048 0.000 0.804 135 L CB 1.080 43.141 42.059 0.003 0.000 1.146 135 L HN 0.591 nan 8.230 nan 0.000 0.451 136 L N 4.060 125.349 121.223 0.110 0.000 2.415 136 L HA 0.447 4.787 4.340 -0.000 0.000 0.268 136 L C -0.856 176.163 176.870 0.247 0.000 0.984 136 L CA -0.102 54.782 54.840 0.073 0.000 0.853 136 L CB 1.339 43.296 42.059 -0.170 0.000 1.215 136 L HN 0.585 nan 8.230 nan 0.000 0.419 137 N N 2.580 121.468 118.700 0.314 0.000 2.426 137 N HA 0.359 5.099 4.740 -0.000 0.000 0.275 137 N C -0.648 175.052 175.510 0.317 0.000 1.019 137 N CA -0.238 52.999 53.050 0.313 0.000 0.941 137 N CB 0.559 39.227 38.487 0.302 0.000 1.123 137 N HN 0.526 nan 8.380 nan 0.000 0.486 138 N N 1.851 120.723 118.700 0.286 0.000 2.584 138 N HA -0.241 4.499 4.740 -0.000 0.000 0.291 138 N C -1.423 174.240 175.510 0.255 0.000 1.203 138 N CA 0.614 53.779 53.050 0.191 0.000 0.735 138 N CB -1.144 37.409 38.487 0.110 0.000 0.936 138 N HN 0.408 nan 8.380 nan 0.000 0.549 139 F N -0.132 119.903 119.950 0.142 0.000 2.629 139 F HA 0.858 5.385 4.527 -0.000 0.000 0.316 139 F C -0.855 175.149 175.800 0.339 0.000 1.081 139 F CA -1.475 56.612 58.000 0.145 0.000 0.954 139 F CB 1.296 40.319 39.000 0.038 0.000 1.337 139 F HN 0.114 nan 8.300 nan 0.000 0.474 140 Y N 1.915 122.355 120.300 0.232 0.000 2.521 140 Y HA 0.522 5.072 4.550 -0.000 0.000 0.328 140 Y C -2.910 173.185 175.900 0.326 0.000 1.151 140 Y CA -2.084 56.136 58.100 0.201 0.000 1.054 140 Y CB 2.293 40.806 38.460 0.089 0.000 1.338 140 Y HN 0.568 nan 8.280 nan 0.000 0.453 141 P HA 0.075 nan 4.420 nan 0.000 0.285 141 P C -0.072 176.927 177.300 -0.502 0.000 1.282 141 P CA 0.123 62.571 63.100 -1.086 0.000 0.778 141 P CB 0.795 32.097 31.700 -0.663 0.000 1.222 142 R N -0.558 119.545 120.500 -0.660 0.000 2.310 142 R HA -0.003 4.337 4.340 -0.000 0.000 0.202 142 R C -0.123 176.068 176.300 -0.182 0.000 0.933 142 R CA 0.560 56.257 56.100 -0.671 0.000 1.054 142 R CB -0.163 29.397 30.300 -1.233 0.000 0.985 142 R HN 0.281 nan 8.270 nan 0.000 0.489 143 E N 1.240 121.350 120.200 -0.150 0.000 2.282 143 E HA 0.272 4.622 4.350 -0.000 0.000 0.247 143 E C -1.118 175.404 176.600 -0.131 0.000 1.113 143 E CA -0.140 56.188 56.400 -0.120 0.000 1.095 143 E CB 1.470 31.077 29.700 -0.155 0.000 1.328 143 E HN 0.308 nan 8.360 nan 0.000 0.463 144 A N 2.607 125.400 122.820 -0.046 0.000 2.260 144 A HA 0.416 4.736 4.320 -0.000 0.000 0.314 144 A C -0.040 177.455 177.584 -0.147 0.000 1.257 144 A CA -0.770 51.170 52.037 -0.161 0.000 0.871 144 A CB 0.483 19.289 19.000 -0.323 0.000 1.166 144 A HN 0.331 nan 8.150 nan 0.000 0.522 145 K N 2.366 122.684 120.400 -0.137 0.000 2.174 145 K HA 0.557 4.877 4.320 -0.000 0.000 0.275 145 K C -1.339 175.179 176.600 -0.135 0.000 1.015 145 K CA -0.297 55.923 56.287 -0.112 0.000 0.933 145 K CB 1.022 33.467 32.500 -0.092 0.000 1.025 145 K HN 0.367 nan 8.250 nan 0.000 0.463 146 V N 4.014 123.849 119.914 -0.131 0.000 2.409 146 V HA 0.172 4.292 4.120 -0.000 0.000 0.290 146 V C -0.794 175.190 176.094 -0.184 0.000 1.017 146 V CA -0.852 61.327 62.300 -0.201 0.000 0.841 146 V CB 1.182 32.865 31.823 -0.234 0.000 1.003 146 V HN 0.771 nan 8.190 nan 0.000 0.426 147 Q N 3.146 122.823 119.800 -0.204 0.000 2.257 147 Q HA 0.435 4.775 4.340 -0.000 0.000 0.255 147 Q C -1.440 174.465 176.000 -0.159 0.000 0.920 147 Q CA -0.094 55.641 55.803 -0.113 0.000 0.927 147 Q CB 1.322 30.015 28.738 -0.075 0.000 1.229 147 Q HN 0.673 nan 8.270 nan 0.000 0.433 148 W N 3.444 124.739 121.300 -0.008 0.000 2.429 148 W HA 0.484 5.144 4.660 -0.000 0.000 0.314 148 W C -0.077 176.435 176.519 -0.011 0.000 1.062 148 W CA -0.654 56.694 57.345 0.005 0.000 1.211 148 W CB 1.424 30.896 29.460 0.020 0.000 1.305 148 W HN 0.331 nan 8.180 nan 0.000 0.476 149 K N 2.496 123.094 120.400 0.331 0.000 2.324 149 K HA 0.685 5.005 4.320 -0.000 0.000 0.253 149 K C -1.417 175.234 176.600 0.085 0.000 0.932 149 K CA -0.763 55.607 56.287 0.138 0.000 0.799 149 K CB 2.098 34.628 32.500 0.051 0.000 1.154 149 K HN 0.197 nan 8.250 nan 0.000 0.425 150 V N 2.983 122.850 119.914 -0.077 0.000 2.577 150 V HA 0.164 4.284 4.120 -0.000 0.000 0.303 150 V C -0.408 175.511 176.094 -0.292 0.000 1.042 150 V CA -0.830 61.279 62.300 -0.318 0.000 0.872 150 V CB 1.704 33.267 31.823 -0.433 0.000 0.998 150 V HN 0.944 nan 8.190 nan 0.000 0.423 151 D N 4.204 124.421 120.400 -0.304 0.000 2.701 151 D HA -0.208 4.432 4.640 -0.000 0.000 0.235 151 D C 0.939 177.184 176.300 -0.090 0.000 1.155 151 D CA 1.291 55.201 54.000 -0.150 0.000 0.649 151 D CB -0.536 40.241 40.800 -0.038 0.000 1.050 151 D HN 0.900 nan 8.370 nan 0.000 0.425 152 N N -3.258 115.389 118.700 -0.087 0.000 2.909 152 N HA -0.224 4.516 4.740 -0.000 0.000 0.242 152 N C 0.155 175.641 175.510 -0.040 0.000 0.975 152 N CA 1.379 54.398 53.050 -0.050 0.000 0.921 152 N CB -1.277 37.188 38.487 -0.037 0.000 1.112 152 N HN 0.558 nan 8.380 nan 0.000 0.581 153 A N 0.627 123.414 122.820 -0.055 0.000 2.306 153 A HA 0.603 4.923 4.320 -0.000 0.000 0.314 153 A C 0.290 177.862 177.584 -0.020 0.000 1.164 153 A CA -0.403 51.611 52.037 -0.039 0.000 0.822 153 A CB 0.819 19.787 19.000 -0.054 0.000 1.130 153 A HN 0.118 nan 8.150 nan 0.000 0.496 154 L N 3.039 124.260 121.223 -0.002 0.000 2.315 154 L HA 0.228 4.568 4.340 -0.000 0.000 0.283 154 L C 0.293 177.180 176.870 0.028 0.000 1.089 154 L CA 0.338 55.190 54.840 0.021 0.000 0.833 154 L CB 0.652 42.721 42.059 0.016 0.000 1.170 154 L HN 0.721 nan 8.230 nan 0.000 0.442 155 Q N 2.172 122.010 119.800 0.062 0.000 2.237 155 Q HA 0.536 4.876 4.340 -0.000 0.000 0.219 155 Q C -0.160 175.881 176.000 0.068 0.000 0.999 155 Q CA -0.361 55.477 55.803 0.058 0.000 0.959 155 Q CB 1.592 30.379 28.738 0.082 0.000 1.173 155 Q HN 0.536 nan 8.270 nan 0.000 0.527 156 S N -1.849 113.879 115.700 0.047 0.000 2.365 156 S HA 0.441 4.911 4.470 -0.000 0.000 0.319 156 S C -0.069 174.546 174.600 0.024 0.000 0.851 156 S CA 0.682 58.909 58.200 0.045 0.000 0.875 156 S CB -0.384 62.838 63.200 0.036 0.000 1.190 156 S HN 0.955 nan 8.310 nan 0.000 0.448 157 G N 4.956 113.769 108.800 0.022 0.000 2.428 157 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.199 157 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.199 157 G C 0.580 175.476 174.900 -0.008 0.000 1.005 157 G CA 0.362 45.468 45.100 0.009 0.000 0.671 157 G HN 1.058 nan 8.290 nan 0.000 0.485 158 N N 0.436 119.119 118.700 -0.028 0.000 2.373 158 N HA 0.224 4.964 4.740 -0.000 0.000 0.181 158 N C 0.812 176.256 175.510 -0.110 0.000 1.082 158 N CA 0.637 53.647 53.050 -0.067 0.000 0.885 158 N CB 0.347 38.781 38.487 -0.087 0.000 0.977 158 N HN 0.592 nan 8.380 nan 0.000 0.462 159 S N 0.171 115.824 115.700 -0.078 0.000 2.437 159 S HA 0.329 4.798 4.470 -0.000 0.000 0.305 159 S C -0.764 173.861 174.600 0.040 0.000 1.109 159 S CA -0.845 57.317 58.200 -0.063 0.000 1.099 159 S CB 2.028 65.240 63.200 0.021 0.000 1.004 159 S HN 0.129 nan 8.310 nan 0.000 0.475 160 Q N 1.879 121.706 119.800 0.045 0.000 2.337 160 Q HA 0.427 4.767 4.340 -0.000 0.000 0.266 160 Q C -0.680 175.380 176.000 0.100 0.000 1.023 160 Q CA -0.641 55.200 55.803 0.063 0.000 0.829 160 Q CB 2.227 30.985 28.738 0.033 0.000 1.306 160 Q HN 0.755 nan 8.270 nan 0.000 0.449 161 E N 0.760 121.017 120.200 0.094 0.000 2.249 161 E HA 0.671 5.021 4.350 -0.000 0.000 0.263 161 E C -0.892 175.755 176.600 0.079 0.000 0.950 161 E CA -0.769 55.690 56.400 0.098 0.000 0.827 161 E CB 2.222 31.974 29.700 0.087 0.000 1.220 161 E HN 0.372 nan 8.360 nan 0.000 0.411 162 S N 0.290 116.042 115.700 0.087 0.000 2.547 162 S HA 0.475 4.945 4.470 -0.000 0.000 0.270 162 S C -1.813 172.851 174.600 0.106 0.000 1.150 162 S CA -0.673 57.577 58.200 0.083 0.000 0.850 162 S CB 1.564 64.811 63.200 0.078 0.000 1.118 162 S HN 0.255 nan 8.310 nan 0.000 0.461 163 V N 2.623 122.599 119.914 0.105 0.000 2.623 163 V HA 0.496 4.616 4.120 -0.000 0.000 0.304 163 V C 0.566 176.747 176.094 0.144 0.000 1.054 163 V CA -0.785 61.600 62.300 0.141 0.000 0.882 163 V CB 1.501 33.393 31.823 0.115 0.000 1.002 163 V HN 0.942 nan 8.190 nan 0.000 0.424 164 T N 3.291 117.947 114.554 0.170 0.000 2.932 164 T HA 0.094 4.444 4.350 -0.000 0.000 0.312 164 T C 0.182 174.984 174.700 0.171 0.000 1.071 164 T CA 0.059 62.242 62.100 0.139 0.000 1.128 164 T CB 0.367 69.304 68.868 0.115 0.000 0.984 164 T HN 0.707 nan 8.240 nan 0.000 0.549 165 E N 2.723 122.992 120.200 0.115 0.000 2.373 165 E HA 0.033 4.383 4.350 -0.000 0.000 0.267 165 E C 0.250 176.869 176.600 0.032 0.000 1.032 165 E CA -0.066 56.405 56.400 0.119 0.000 0.889 165 E CB 0.714 30.460 29.700 0.077 0.000 0.984 165 E HN 0.672 nan 8.360 nan 0.000 0.425 166 Q N 2.117 121.905 119.800 -0.019 0.000 2.310 166 Q HA -0.155 4.185 4.340 -0.000 0.000 0.315 166 Q C -0.504 175.382 176.000 -0.190 0.000 1.081 166 Q CA 0.358 55.947 55.803 -0.357 0.000 0.981 166 Q CB 0.470 28.999 28.738 -0.349 0.000 1.184 166 Q HN 0.274 nan 8.270 nan 0.000 0.389 167 D N 1.521 121.784 120.400 -0.230 0.000 2.308 167 D HA 0.027 4.667 4.640 -0.000 0.000 0.251 167 D C 0.921 177.170 176.300 -0.084 0.000 1.127 167 D CA 0.352 54.280 54.000 -0.120 0.000 0.876 167 D CB 1.244 41.977 40.800 -0.111 0.000 1.176 167 D HN 0.595 nan 8.370 nan 0.000 0.446 168 S N 4.142 119.821 115.700 -0.035 0.000 2.370 168 S HA -0.288 4.182 4.470 -0.000 0.000 0.226 168 S C 1.604 176.196 174.600 -0.014 0.000 1.033 168 S CA 1.590 59.786 58.200 -0.007 0.000 1.011 168 S CB -0.355 62.850 63.200 0.008 0.000 0.852 168 S HN 0.668 nan 8.310 nan 0.000 0.457 169 K N 2.332 122.717 120.400 -0.024 0.000 1.967 169 K HA -0.104 4.216 4.320 -0.000 0.000 0.212 169 K C 1.651 178.230 176.600 -0.035 0.000 1.044 169 K CA 1.641 57.914 56.287 -0.023 0.000 0.942 169 K CB -0.687 31.802 32.500 -0.019 0.000 0.726 169 K HN 0.591 nan 8.250 nan 0.000 0.440 170 D N -0.129 120.240 120.400 -0.050 0.000 2.369 170 D HA 0.034 4.674 4.640 -0.000 0.000 0.211 170 D C -0.455 175.782 176.300 -0.105 0.000 1.077 170 D CA 0.015 53.977 54.000 -0.063 0.000 0.842 170 D CB 0.251 41.023 40.800 -0.046 0.000 0.947 170 D HN 0.158 nan 8.370 nan 0.000 0.509 171 S N 0.468 116.091 115.700 -0.128 0.000 3.484 171 S HA -0.134 4.335 4.470 -0.000 0.000 0.384 171 S C 0.342 174.791 174.600 -0.252 0.000 0.932 171 S CA 0.933 59.012 58.200 -0.201 0.000 1.293 171 S CB -2.015 61.072 63.200 -0.188 0.000 0.919 171 S HN 0.788 nan 8.310 nan 0.000 0.540 172 T N -1.641 112.746 114.554 -0.279 0.000 2.762 172 T HA 0.847 5.197 4.350 -0.000 0.000 0.272 172 T C -0.718 173.646 174.700 -0.561 0.000 0.982 172 T CA -0.799 61.147 62.100 -0.257 0.000 1.013 172 T CB 1.145 69.956 68.868 -0.095 0.000 1.309 172 T HN 0.177 nan 8.240 nan 0.000 0.572 173 Y N -0.862 119.228 120.300 -0.350 0.000 2.576 173 Y HA 0.683 5.233 4.550 -0.000 0.000 0.346 173 Y C -0.135 175.598 175.900 -0.278 0.000 1.018 173 Y CA -0.908 56.898 58.100 -0.489 0.000 1.050 173 Y CB 2.855 40.720 38.460 -0.992 0.000 1.280 173 Y HN 0.747 nan 8.280 nan 0.000 0.474 174 S N 2.576 118.419 115.700 0.237 0.000 2.733 174 S HA 0.533 5.003 4.470 -0.000 0.000 0.294 174 S C -1.183 173.671 174.600 0.422 0.000 1.149 174 S CA -0.667 57.777 58.200 0.407 0.000 1.034 174 S CB 0.947 64.278 63.200 0.217 0.000 1.015 174 S HN 0.619 nan 8.310 nan 0.000 0.486 175 L N 2.919 124.439 121.223 0.494 0.000 2.397 175 L HA 0.906 5.246 4.340 -0.000 0.000 0.266 175 L C -0.799 176.168 176.870 0.162 0.000 1.040 175 L CA -0.320 54.689 54.840 0.282 0.000 0.800 175 L CB 1.698 43.877 42.059 0.200 0.000 1.324 175 L HN 0.719 nan 8.230 nan 0.000 0.469 176 S N 0.390 116.164 115.700 0.123 0.000 2.325 176 S HA 0.214 4.684 4.470 -0.000 0.000 0.228 176 S C -0.798 173.880 174.600 0.130 0.000 0.942 176 S CA -0.634 57.635 58.200 0.115 0.000 1.070 176 S CB 0.590 63.860 63.200 0.117 0.000 1.232 176 S HN 0.678 nan 8.310 nan 0.000 0.405 177 S N 2.162 117.959 115.700 0.161 0.000 2.537 177 S HA 0.700 5.169 4.470 -0.000 0.000 0.275 177 S C -0.309 174.486 174.600 0.324 0.000 1.272 177 S CA -0.058 58.305 58.200 0.272 0.000 1.050 177 S CB 0.475 63.893 63.200 0.363 0.000 0.961 177 S HN 0.736 nan 8.310 nan 0.000 0.496 178 T N 5.817 120.504 114.554 0.222 0.000 2.963 178 T HA 0.291 4.641 4.350 -0.000 0.000 0.328 178 T C -0.957 173.704 174.700 -0.065 0.000 1.048 178 T CA -0.494 61.666 62.100 0.101 0.000 1.033 178 T CB 0.835 69.741 68.868 0.062 0.000 1.010 178 T HN 0.484 nan 8.240 nan 0.000 0.469 179 L N 4.734 125.779 121.223 -0.296 0.000 2.268 179 L HA 0.498 4.838 4.340 -0.000 0.000 0.289 179 L C -0.021 176.614 176.870 -0.392 0.000 1.064 179 L CA 0.110 54.621 54.840 -0.549 0.000 0.824 179 L CB -0.097 41.184 42.059 -1.296 0.000 1.202 179 L HN 0.613 nan 8.230 nan 0.000 0.433 180 T N 5.050 119.451 114.554 -0.254 0.000 2.837 180 T HA 0.726 5.076 4.350 -0.000 0.000 0.285 180 T C -0.292 174.307 174.700 -0.168 0.000 0.984 180 T CA -0.622 61.358 62.100 -0.200 0.000 1.049 180 T CB 1.850 70.644 68.868 -0.122 0.000 0.947 180 T HN 0.350 nan 8.240 nan 0.000 0.472 181 L N 1.531 122.658 121.223 -0.159 0.000 2.301 181 L HA 0.689 5.029 4.340 -0.000 0.000 0.249 181 L C 0.005 176.860 176.870 -0.024 0.000 1.069 181 L CA -0.755 54.045 54.840 -0.067 0.000 0.865 181 L CB 2.090 44.137 42.059 -0.020 0.000 1.467 181 L HN 0.879 nan 8.230 nan 0.000 0.419 182 S N -0.936 114.789 115.700 0.041 0.000 2.525 182 S HA 0.403 4.873 4.470 -0.000 0.000 0.290 182 S C 0.810 175.475 174.600 0.108 0.000 1.152 182 S CA -0.660 57.572 58.200 0.053 0.000 1.072 182 S CB 1.664 64.892 63.200 0.046 0.000 1.027 182 S HN 0.593 nan 8.310 nan 0.000 0.500 183 K N 1.832 122.291 120.400 0.098 0.000 2.056 183 K HA -0.342 3.978 4.320 -0.000 0.000 0.225 183 K C 2.184 178.869 176.600 0.142 0.000 1.053 183 K CA 2.172 58.541 56.287 0.137 0.000 0.966 183 K CB -0.980 31.571 32.500 0.085 0.000 0.735 183 K HN 0.838 nan 8.250 nan 0.000 0.455 184 A N 1.315 124.188 122.820 0.088 0.000 1.842 184 A HA -0.288 4.032 4.320 -0.000 0.000 0.217 184 A C 1.795 179.432 177.584 0.089 0.000 1.206 184 A CA 2.507 54.581 52.037 0.062 0.000 0.630 184 A CB -1.236 17.788 19.000 0.040 0.000 0.839 184 A HN 0.567 nan 8.150 nan 0.000 0.447 185 D N -1.934 118.536 120.400 0.115 0.000 2.248 185 D HA -0.256 4.383 4.640 -0.000 0.000 0.189 185 D C 1.711 178.194 176.300 0.305 0.000 1.011 185 D CA 2.206 56.311 54.000 0.175 0.000 0.868 185 D CB -0.434 40.467 40.800 0.168 0.000 0.931 185 D HN 0.574 nan 8.370 nan 0.000 0.449 186 Y N 1.559 121.950 120.300 0.151 0.000 2.181 186 Y HA -0.145 4.405 4.550 -0.000 0.000 0.288 186 Y C 1.734 177.756 175.900 0.203 0.000 1.146 186 Y CA 1.557 59.775 58.100 0.196 0.000 1.164 186 Y CB -0.382 38.125 38.460 0.078 0.000 0.982 186 Y HN 0.110 nan 8.280 nan 0.000 0.515 187 E N 0.103 120.282 120.200 -0.034 0.000 2.478 187 E HA -0.106 4.244 4.350 -0.000 0.000 0.198 187 E C 0.477 177.005 176.600 -0.119 0.000 1.046 187 E CA 0.667 56.962 56.400 -0.175 0.000 0.870 187 E CB -0.140 29.510 29.700 -0.084 0.000 0.818 187 E HN 0.445 nan 8.360 nan 0.000 0.527 188 K N 1.423 121.765 120.400 -0.096 0.000 3.129 188 K HA 0.214 4.534 4.320 -0.000 0.000 0.224 188 K C -0.701 175.563 176.600 -0.561 0.000 1.249 188 K CA -0.053 56.083 56.287 -0.252 0.000 1.177 188 K CB 0.294 32.639 32.500 -0.259 0.000 1.393 188 K HN 0.049 nan 8.250 nan 0.000 0.459 189 H N -0.627 118.417 119.070 -0.043 0.000 3.094 189 H HA 0.090 4.646 4.556 -0.000 0.000 0.335 189 H C -0.107 175.137 175.328 -0.140 0.000 1.254 189 H CA -0.685 55.300 56.048 -0.105 0.000 1.240 189 H CB 1.890 31.569 29.762 -0.139 0.000 1.936 189 H HN -0.009 nan 8.280 nan 0.000 0.536 190 K N 1.034 121.399 120.400 -0.057 0.000 2.107 190 K HA 0.231 4.551 4.320 -0.000 0.000 0.211 190 K C 0.265 176.769 176.600 -0.160 0.000 1.024 190 K CA 0.343 56.580 56.287 -0.084 0.000 0.953 190 K CB 0.377 32.840 32.500 -0.061 0.000 0.831 190 K HN 0.184 nan 8.250 nan 0.000 0.454 191 V N 1.242 121.022 119.914 -0.223 0.000 3.003 191 V HA 0.072 4.192 4.120 -0.000 0.000 0.305 191 V C -0.890 174.925 176.094 -0.464 0.000 1.078 191 V CA 0.017 62.173 62.300 -0.239 0.000 1.083 191 V CB 0.767 32.505 31.823 -0.142 0.000 1.039 191 V HN 0.266 nan 8.190 nan 0.000 0.481 192 Y N 1.591 121.761 120.300 -0.217 0.000 2.422 192 Y HA 0.641 5.191 4.550 -0.000 0.000 0.344 192 Y C 0.156 176.110 175.900 0.090 0.000 1.097 192 Y CA -0.228 57.797 58.100 -0.126 0.000 1.307 192 Y CB 1.397 39.590 38.460 -0.444 0.000 1.102 192 Y HN 0.767 nan 8.280 nan 0.000 0.520 193 A N 1.118 124.106 122.820 0.279 0.000 2.386 193 A HA 0.886 5.206 4.320 -0.000 0.000 0.308 193 A C -0.774 176.830 177.584 0.034 0.000 1.128 193 A CA -0.656 51.480 52.037 0.166 0.000 0.789 193 A CB 0.831 19.855 19.000 0.041 0.000 1.325 193 A HN 0.881 nan 8.150 nan 0.000 0.437 194 c N 0.755 119.171 118.600 -0.307 0.000 2.654 194 c HA 0.654 5.223 4.570 -0.000 0.000 0.315 194 c C -0.250 173.585 174.090 -0.424 0.000 1.054 194 c CA -0.756 55.142 56.329 -0.719 0.000 1.419 194 c CB -0.105 41.441 42.510 -1.607 0.000 1.889 194 c HN 0.928 nan 8.230 nan 0.000 0.447 195 E N 2.466 122.498 120.200 -0.280 0.000 2.316 195 E HA 0.419 4.769 4.350 -0.000 0.000 0.275 195 E C -0.957 175.513 176.600 -0.216 0.000 1.029 195 E CA 0.057 56.339 56.400 -0.198 0.000 0.871 195 E CB 1.308 30.932 29.700 -0.126 0.000 1.022 195 E HN 0.685 nan 8.360 nan 0.000 0.418 196 V N 4.281 124.081 119.914 -0.190 0.000 2.378 196 V HA 0.217 4.337 4.120 -0.000 0.000 0.288 196 V C 0.365 176.391 176.094 -0.112 0.000 1.016 196 V CA -0.813 61.381 62.300 -0.177 0.000 0.840 196 V CB 1.328 33.026 31.823 -0.209 0.000 0.994 196 V HN 0.725 nan 8.190 nan 0.000 0.431 197 T N 4.055 118.554 114.554 -0.092 0.000 2.829 197 T HA 0.515 4.865 4.350 -0.000 0.000 0.282 197 T C -0.868 173.819 174.700 -0.023 0.000 0.990 197 T CA -0.251 61.817 62.100 -0.053 0.000 1.028 197 T CB 0.459 69.290 68.868 -0.061 0.000 0.951 197 T HN 0.852 nan 8.240 nan 0.000 0.460 198 H N 3.447 122.461 119.070 -0.093 0.000 3.038 198 H HA 0.251 4.807 4.556 -0.000 0.000 0.362 198 H C 0.398 175.706 175.328 -0.034 0.000 1.167 198 H CA -0.428 55.572 56.048 -0.080 0.000 1.197 198 H CB 2.203 31.898 29.762 -0.110 0.000 1.840 198 H HN 0.634 nan 8.280 nan 0.000 0.540 199 Q N 2.748 122.243 119.800 -0.508 0.000 2.449 199 Q HA -0.029 4.311 4.340 -0.000 0.000 0.214 199 Q C 1.167 177.293 176.000 0.211 0.000 0.986 199 Q CA 2.064 57.779 55.803 -0.146 0.000 0.893 199 Q CB -0.333 28.260 28.738 -0.242 0.000 0.940 199 Q HN 0.790 nan 8.270 nan 0.000 0.477 200 G N -1.527 107.729 108.800 0.759 0.000 3.044 200 G HA2 0.272 4.232 3.960 -0.000 0.000 0.223 200 G HA3 0.272 4.232 3.960 -0.000 0.000 0.223 200 G C -0.221 174.768 174.900 0.147 0.000 1.123 200 G CA -0.336 44.969 45.100 0.343 0.000 0.765 200 G HN 0.237 nan 8.290 nan 0.000 0.546 201 L N 1.997 123.310 121.223 0.149 0.000 2.298 201 L HA 0.244 4.584 4.340 -0.000 0.000 0.284 201 L C 1.405 178.294 176.870 0.031 0.000 1.013 201 L CA -0.619 54.249 54.840 0.046 0.000 0.824 201 L CB 2.037 44.102 42.059 0.009 0.000 1.221 201 L HN 0.135 nan 8.230 nan 0.000 0.418 202 S N 0.113 115.823 115.700 0.017 0.000 2.500 202 S HA -0.069 4.401 4.470 -0.000 0.000 0.239 202 S C 0.787 175.384 174.600 -0.004 0.000 0.989 202 S CA 0.259 58.464 58.200 0.007 0.000 0.951 202 S CB -0.011 63.192 63.200 0.005 0.000 0.759 202 S HN 0.539 nan 8.310 nan 0.000 0.523 203 S N 1.771 117.464 115.700 -0.011 0.000 2.677 203 S HA 0.519 4.989 4.470 -0.000 0.000 0.283 203 S C -3.234 171.346 174.600 -0.033 0.000 1.159 203 S CA -1.521 56.666 58.200 -0.022 0.000 1.001 203 S CB 0.963 64.149 63.200 -0.024 0.000 1.032 203 S HN -0.060 nan 8.310 nan 0.000 0.487 204 P HA 0.065 nan 4.420 nan 0.000 0.260 204 P C -0.788 176.468 177.300 -0.073 0.000 1.185 204 P CA -0.100 62.966 63.100 -0.058 0.000 0.763 204 P CB 0.312 31.976 31.700 -0.060 0.000 0.776 205 V N 4.391 124.249 119.914 -0.093 0.000 2.649 205 V HA 0.243 4.363 4.120 -0.000 0.000 0.292 205 V C 0.747 176.766 176.094 -0.124 0.000 1.055 205 V CA 0.235 62.470 62.300 -0.107 0.000 1.023 205 V CB 1.198 32.942 31.823 -0.131 0.000 0.992 205 V HN 0.474 nan 8.190 nan 0.000 0.480 206 T N 4.554 119.045 114.554 -0.106 0.000 2.807 206 T HA 0.558 4.908 4.350 -0.000 0.000 0.279 206 T C -0.498 174.148 174.700 -0.089 0.000 0.993 206 T CA -0.647 61.391 62.100 -0.104 0.000 0.970 206 T CB 1.527 70.352 68.868 -0.072 0.000 0.950 206 T HN 0.610 nan 8.240 nan 0.000 0.441 207 K N 1.903 122.248 120.400 -0.091 0.000 2.378 207 K HA 0.766 5.086 4.320 -0.000 0.000 0.252 207 K C -0.766 175.867 176.600 0.055 0.000 0.931 207 K CA -0.439 55.825 56.287 -0.039 0.000 0.794 207 K CB 1.353 33.799 32.500 -0.089 0.000 1.181 207 K HN 0.773 nan 8.250 nan 0.000 0.425 208 S N 1.585 117.371 115.700 0.143 0.000 2.661 208 S HA 0.824 5.294 4.470 -0.000 0.000 0.268 208 S C -1.629 173.195 174.600 0.373 0.000 1.162 208 S CA -0.975 57.369 58.200 0.241 0.000 0.817 208 S CB 0.759 64.027 63.200 0.114 0.000 1.141 208 S HN 0.701 nan 8.310 nan 0.000 0.477 209 F N -0.872 119.195 119.950 0.196 0.000 2.652 209 F HA 0.528 5.055 4.527 -0.000 0.000 0.320 209 F C -1.705 174.229 175.800 0.224 0.000 1.115 209 F CA -1.001 57.108 58.000 0.181 0.000 1.053 209 F CB 0.616 39.725 39.000 0.182 0.000 1.297 209 F HN 0.596 nan 8.300 nan 0.000 0.471 210 N N 4.929 123.679 118.700 0.084 0.000 2.482 210 N HA 0.156 4.896 4.740 -0.000 0.000 0.242 210 N C -0.166 175.422 175.510 0.129 0.000 1.100 210 N CA -0.615 52.443 53.050 0.013 0.000 0.946 210 N CB 0.898 39.409 38.487 0.040 0.000 1.227 210 N HN 0.831 nan 8.380 nan 0.000 0.508 211 R N 0.694 121.254 120.500 0.100 0.000 2.595 211 R HA -0.051 4.289 4.340 -0.000 0.000 0.269 211 R C 0.593 176.981 176.300 0.146 0.000 0.977 211 R CA 0.492 56.743 56.100 0.252 0.000 1.093 211 R CB -0.228 30.093 30.300 0.035 0.000 0.904 211 R HN 0.549 nan 8.270 nan 0.000 0.425 212 G N 1.796 110.680 108.800 0.140 0.000 2.415 212 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.283 212 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.283 212 G C -0.765 174.194 174.900 0.099 0.000 1.014 212 G CA 0.437 45.585 45.100 0.080 0.000 1.323 212 G HN 1.065 nan 8.290 nan 0.000 0.502 213 E N 0.000 120.275 120.200 0.125 0.000 2.725 213 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 213 E CA 0.000 56.468 56.400 0.113 0.000 0.976 213 E CB 0.000 29.790 29.700 0.150 0.000 0.812 213 E HN 0.000 nan 8.360 nan 0.000 0.440