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 2gfb_1_M DATA FIRST_RESID 1 DATA SEQUENCE QIQMTQSPSS LSASLGERVS LTcRASQEIS GYLSWLQQKP DGTIKRLIYA DATA SEQUENCE ASTLDSGVPK RFSGSRSGSD YSLTISSLES EDFADYYcLQ YASSPYTFGG DATA SEQUENCE GTKLEILRGG AAPTVSIFPP SSEQLTSGGA SVVcFLNNFY PKDINVKWKI DATA SEQUENCE DGSERQNGVL NSWTDQDSKD STYSMSSTLT LTKDEYERHN SYTcEATHKT DATA SEQUENCE STSPIVKSFN RNEC 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 175.993 176.000 -0.012 0.000 1.003 1 Q CA 0.000 55.789 55.803 -0.023 0.000 1.022 1 Q CB 0.000 28.722 28.738 -0.027 0.000 1.108 2 I N 2.088 122.652 120.570 -0.011 0.000 2.428 2 I HA 0.256 4.426 4.170 -0.000 0.000 0.289 2 I C 0.391 176.507 176.117 -0.002 0.000 1.019 2 I CA -0.599 60.695 61.300 -0.010 0.000 1.351 2 I CB 1.036 39.024 38.000 -0.021 0.000 1.412 2 I HN 0.054 nan 8.210 nan 0.000 0.513 3 Q N 6.483 126.287 119.800 0.006 0.000 2.274 3 Q HA 0.415 4.755 4.340 -0.000 0.000 0.256 3 Q C -0.697 175.313 176.000 0.016 0.000 0.927 3 Q CA -0.452 55.361 55.803 0.018 0.000 0.939 3 Q CB 1.814 30.566 28.738 0.024 0.000 1.201 3 Q HN 0.430 nan 8.270 nan 0.000 0.426 4 M N 2.314 121.927 119.600 0.022 0.000 2.061 4 M HA 0.254 4.733 4.480 -0.000 0.000 0.346 4 M C -0.346 175.982 176.300 0.047 0.000 1.112 4 M CA -0.341 54.967 55.300 0.014 0.000 1.021 4 M CB 0.763 33.358 32.600 -0.008 0.000 1.530 4 M HN 0.276 nan 8.290 nan 0.000 0.437 5 T N 3.516 118.104 114.554 0.056 0.000 2.738 5 T HA 0.341 4.691 4.350 -0.000 0.000 0.298 5 T C 0.078 174.837 174.700 0.098 0.000 0.962 5 T CA -0.376 61.769 62.100 0.074 0.000 0.972 5 T CB 0.834 69.744 68.868 0.070 0.000 0.928 5 T HN 0.550 nan 8.240 nan 0.000 0.474 6 Q N 2.687 122.554 119.800 0.111 0.000 2.245 6 Q HA 0.593 4.932 4.340 -0.000 0.000 0.256 6 Q C -0.659 175.421 176.000 0.134 0.000 0.942 6 Q CA -0.621 55.273 55.803 0.152 0.000 0.896 6 Q CB 0.817 29.657 28.738 0.170 0.000 1.272 6 Q HN 0.767 nan 8.270 nan 0.000 0.442 7 S N 3.348 119.140 115.700 0.153 0.000 2.541 7 S HA 0.709 5.179 4.470 -0.000 0.000 0.271 7 S C -2.890 171.772 174.600 0.105 0.000 1.133 7 S CA -1.312 56.953 58.200 0.109 0.000 0.876 7 S CB 2.075 65.329 63.200 0.088 0.000 1.105 7 S HN 0.537 nan 8.310 nan 0.000 0.470 8 P HA 0.385 nan 4.420 nan 0.000 0.278 8 P C 0.345 177.678 177.300 0.054 0.000 1.258 8 P CA -0.588 62.545 63.100 0.054 0.000 0.811 8 P CB 1.108 32.830 31.700 0.037 0.000 1.063 9 S N -0.265 115.461 115.700 0.044 0.000 2.423 9 S HA -0.015 4.454 4.470 -0.000 0.000 0.231 9 S C 1.029 175.644 174.600 0.025 0.000 1.014 9 S CA 1.040 59.260 58.200 0.034 0.000 0.965 9 S CB -0.427 62.791 63.200 0.030 0.000 0.785 9 S HN 0.796 nan 8.310 nan 0.000 0.495 10 S N -0.060 115.659 115.700 0.032 0.000 2.587 10 S HA 0.722 5.192 4.470 -0.000 0.000 0.269 10 S C -1.506 173.121 174.600 0.045 0.000 1.154 10 S CA -1.269 56.956 58.200 0.041 0.000 0.824 10 S CB 1.686 64.910 63.200 0.039 0.000 1.118 10 S HN 0.482 nan 8.310 nan 0.000 0.462 11 L N -2.270 118.990 121.223 0.062 0.000 2.724 11 L HA 0.905 5.245 4.340 -0.000 0.000 0.258 11 L C -1.251 175.671 176.870 0.088 0.000 0.967 11 L CA -0.699 54.177 54.840 0.059 0.000 0.891 11 L CB 1.578 43.660 42.059 0.039 0.000 1.456 11 L HN 0.617 nan 8.230 nan 0.000 0.416 12 S N 0.833 116.585 115.700 0.086 0.000 2.454 12 S HA 0.961 5.431 4.470 -0.000 0.000 0.306 12 S C -0.362 174.285 174.600 0.078 0.000 1.100 12 S CA -0.096 58.173 58.200 0.114 0.000 1.087 12 S CB 1.567 64.852 63.200 0.141 0.000 1.019 12 S HN 1.071 nan 8.310 nan 0.000 0.480 13 A N 2.278 125.139 122.820 0.068 0.000 2.449 13 A HA 0.779 5.099 4.320 -0.000 0.000 0.302 13 A C -0.247 177.348 177.584 0.017 0.000 1.048 13 A CA -0.766 51.289 52.037 0.030 0.000 0.708 13 A CB 1.223 20.228 19.000 0.008 0.000 1.274 13 A HN 0.628 nan 8.150 nan 0.000 0.410 14 S N 1.475 117.174 115.700 -0.002 0.000 2.565 14 S HA 0.444 4.914 4.470 -0.000 0.000 0.276 14 S C 0.415 174.996 174.600 -0.031 0.000 1.326 14 S CA -0.516 57.671 58.200 -0.023 0.000 1.045 14 S CB 0.306 63.492 63.200 -0.024 0.000 0.918 14 S HN 0.547 nan 8.310 nan 0.000 0.505 15 L N 1.884 123.083 121.223 -0.041 0.000 2.516 15 L HA 0.228 4.568 4.340 -0.000 0.000 0.288 15 L C 1.656 178.498 176.870 -0.045 0.000 1.246 15 L CA 0.587 55.402 54.840 -0.042 0.000 0.844 15 L CB -0.515 41.517 42.059 -0.045 0.000 1.106 15 L HN 1.050 nan 8.230 nan 0.000 0.509 16 G N 0.802 109.569 108.800 -0.053 0.000 2.205 16 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.261 16 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.261 16 G C 0.234 175.097 174.900 -0.061 0.000 0.980 16 G CA -0.034 45.031 45.100 -0.057 0.000 0.632 16 G HN 0.655 nan 8.290 nan 0.000 0.533 17 E N 0.064 120.228 120.200 -0.060 0.000 2.318 17 E HA 0.461 4.810 4.350 -0.000 0.000 0.265 17 E C 0.548 177.097 176.600 -0.085 0.000 1.069 17 E CA -0.787 55.577 56.400 -0.060 0.000 0.893 17 E CB 0.960 30.633 29.700 -0.045 0.000 1.076 17 E HN 0.316 nan 8.360 nan 0.000 0.414 18 R N 1.144 121.594 120.500 -0.082 0.000 2.410 18 R HA 0.326 4.666 4.340 -0.000 0.000 0.288 18 R C -1.222 175.015 176.300 -0.105 0.000 1.051 18 R CA -0.294 55.745 56.100 -0.103 0.000 1.021 18 R CB 0.715 30.965 30.300 -0.084 0.000 1.032 18 R HN 0.204 nan 8.270 nan 0.000 0.481 19 V N 2.724 122.553 119.914 -0.142 0.000 2.638 19 V HA 0.347 4.467 4.120 -0.000 0.000 0.306 19 V C -0.996 174.996 176.094 -0.169 0.000 1.052 19 V CA -0.669 61.544 62.300 -0.145 0.000 0.885 19 V CB 2.309 34.025 31.823 -0.179 0.000 0.999 19 V HN 0.835 nan 8.190 nan 0.000 0.424 20 S N 5.850 121.470 115.700 -0.133 0.000 2.774 20 S HA 0.658 5.128 4.470 -0.000 0.000 0.297 20 S C -0.627 173.907 174.600 -0.110 0.000 1.143 20 S CA -0.510 57.610 58.200 -0.134 0.000 1.090 20 S CB 0.864 64.015 63.200 -0.081 0.000 1.019 20 S HN 0.523 nan 8.310 nan 0.000 0.482 21 L N 2.707 123.820 121.223 -0.183 0.000 2.325 21 L HA 0.648 4.988 4.340 -0.000 0.000 0.279 21 L C 0.189 177.093 176.870 0.058 0.000 1.054 21 L CA -0.509 54.282 54.840 -0.082 0.000 0.804 21 L CB 1.283 43.235 42.059 -0.178 0.000 1.200 21 L HN 0.432 nan 8.230 nan 0.000 0.436 22 T N 0.169 114.864 114.554 0.235 0.000 2.887 22 T HA 0.523 4.872 4.350 -0.000 0.000 0.288 22 T C -0.879 174.072 174.700 0.419 0.000 1.021 22 T CA -0.451 61.845 62.100 0.327 0.000 1.000 22 T CB 1.838 70.819 68.868 0.187 0.000 1.034 22 T HN 0.541 nan 8.240 nan 0.000 0.467 23 c N 1.960 120.810 118.600 0.415 0.000 2.535 23 c HA 0.744 5.313 4.570 -0.000 0.000 0.319 23 c C -0.430 173.803 174.090 0.238 0.000 1.171 23 c CA -0.808 55.666 56.329 0.242 0.000 1.394 23 c CB 1.215 43.733 42.510 0.012 0.000 1.990 23 c HN 0.821 nan 8.230 nan 0.000 0.466 24 R N 1.877 122.472 120.500 0.158 0.000 2.664 24 R HA 0.829 5.169 4.340 -0.000 0.000 0.286 24 R C -0.454 175.898 176.300 0.087 0.000 0.967 24 R CA -0.108 56.085 56.100 0.155 0.000 0.933 24 R CB 1.482 31.851 30.300 0.114 0.000 1.146 24 R HN 0.860 nan 8.270 nan 0.000 0.468 25 A N 0.605 123.478 122.820 0.088 0.000 2.337 25 A HA 0.373 4.692 4.320 -0.000 0.000 0.329 25 A C 0.691 178.297 177.584 0.037 0.000 1.146 25 A CA -0.329 51.722 52.037 0.024 0.000 0.800 25 A CB 1.129 20.118 19.000 -0.018 0.000 1.220 25 A HN 0.861 nan 8.150 nan 0.000 0.472 26 S N 0.937 116.649 115.700 0.019 0.000 2.507 26 S HA -0.011 4.459 4.470 -0.000 0.000 0.235 26 S C 0.542 175.151 174.600 0.015 0.000 0.988 26 S CA 1.132 59.344 58.200 0.020 0.000 0.944 26 S CB -0.518 62.691 63.200 0.014 0.000 0.762 26 S HN 1.022 nan 8.310 nan 0.000 0.526 27 Q N -0.967 118.840 119.800 0.010 0.000 2.527 27 Q HA 0.400 4.740 4.340 -0.000 0.000 0.280 27 Q C -1.543 174.459 176.000 0.002 0.000 0.977 27 Q CA -1.030 54.776 55.803 0.005 0.000 0.837 27 Q CB 0.593 29.327 28.738 -0.007 0.000 1.454 27 Q HN -0.037 nan 8.270 nan 0.000 0.387 28 E N 2.033 122.235 120.200 0.003 0.000 2.708 28 E HA -0.049 4.301 4.350 -0.000 0.000 0.260 28 E C 0.319 176.895 176.600 -0.039 0.000 0.937 28 E CA 0.798 57.200 56.400 0.003 0.000 0.953 28 E CB 0.443 30.137 29.700 -0.009 0.000 0.915 28 E HN 0.647 nan 8.360 nan 0.000 0.487 29 I N -0.311 120.236 120.570 -0.037 0.000 4.240 29 I HA 0.130 4.300 4.170 -0.000 0.000 0.331 29 I C 0.132 176.139 176.117 -0.184 0.000 1.381 29 I CA -0.426 60.794 61.300 -0.132 0.000 1.136 29 I CB 0.333 38.226 38.000 -0.178 0.000 1.137 29 I HN 0.216 nan 8.210 nan 0.000 0.411 30 S N 1.944 117.599 115.700 -0.075 0.000 3.614 30 S HA -0.178 4.292 4.470 -0.000 0.000 0.360 30 S C 1.383 175.995 174.600 0.021 0.000 1.023 30 S CA 0.928 59.079 58.200 -0.081 0.000 1.114 30 S CB -2.084 60.956 63.200 -0.265 0.000 0.907 30 S HN 1.507 nan 8.310 nan 0.000 0.470 31 G N -0.775 108.145 108.800 0.199 0.000 2.184 31 G HA2 -0.363 3.596 3.960 -0.000 0.000 0.264 31 G HA3 -0.363 3.596 3.960 -0.000 0.000 0.264 31 G C -0.146 174.878 174.900 0.205 0.000 0.975 31 G CA 0.410 45.690 45.100 0.300 0.000 0.642 31 G HN 0.678 nan 8.290 nan 0.000 0.536 32 Y N 0.350 120.452 120.300 -0.331 0.000 2.568 32 Y HA 0.626 5.176 4.550 -0.000 0.000 0.338 32 Y C 0.555 176.052 175.900 -0.671 0.000 1.245 32 Y CA -1.199 56.399 58.100 -0.837 0.000 1.667 32 Y CB 0.293 38.064 38.460 -1.148 0.000 1.568 32 Y HN 0.224 nan 8.280 nan 0.000 0.471 33 L N 1.889 123.066 121.223 -0.077 0.000 2.493 33 L HA 0.549 4.889 4.340 -0.000 0.000 0.265 33 L C -0.847 176.068 176.870 0.074 0.000 0.954 33 L CA -0.152 54.622 54.840 -0.111 0.000 0.844 33 L CB 2.180 43.959 42.059 -0.467 0.000 1.302 33 L HN 0.236 nan 8.230 nan 0.000 0.405 34 S N 3.153 118.844 115.700 -0.015 0.000 2.607 34 S HA 0.688 5.157 4.470 -0.000 0.000 0.303 34 S C -1.633 172.895 174.600 -0.121 0.000 1.086 34 S CA -0.339 57.865 58.200 0.008 0.000 0.995 34 S CB 1.665 64.843 63.200 -0.037 0.000 1.084 34 S HN 0.570 nan 8.310 nan 0.000 0.507 35 W N 2.379 123.753 121.300 0.123 0.000 2.619 35 W HA 0.624 5.284 4.660 -0.000 0.000 0.327 35 W C -0.991 175.610 176.519 0.136 0.000 1.027 35 W CA -0.561 56.879 57.345 0.160 0.000 1.233 35 W CB 0.851 30.405 29.460 0.157 0.000 1.370 35 W HN 0.331 nan 8.180 nan 0.000 0.453 36 L N 2.760 124.233 121.223 0.417 0.000 2.319 36 L HA 0.654 4.994 4.340 -0.000 0.000 0.267 36 L C -0.321 176.671 176.870 0.204 0.000 1.011 36 L CA -1.434 53.554 54.840 0.248 0.000 0.818 36 L CB 1.756 43.937 42.059 0.202 0.000 1.316 36 L HN 0.393 nan 8.230 nan 0.000 0.432 37 Q N 1.140 120.939 119.800 -0.003 0.000 2.325 37 Q HA 0.379 4.718 4.340 -0.000 0.000 0.270 37 Q C -1.117 174.775 176.000 -0.180 0.000 1.020 37 Q CA -0.734 54.895 55.803 -0.290 0.000 0.785 37 Q CB 2.393 30.837 28.738 -0.489 0.000 1.259 37 Q HN 0.614 nan 8.270 nan 0.000 0.452 38 Q N 3.306 123.015 119.800 -0.150 0.000 2.421 38 Q HA 0.225 4.565 4.340 -0.000 0.000 0.242 38 Q C -0.988 174.912 176.000 -0.167 0.000 1.024 38 Q CA -0.554 55.191 55.803 -0.096 0.000 0.891 38 Q CB 0.837 29.583 28.738 0.013 0.000 1.222 38 Q HN 0.507 nan 8.270 nan 0.000 0.483 39 K N 4.296 124.607 120.400 -0.148 0.000 2.336 39 K HA 0.065 4.385 4.320 -0.000 0.000 0.262 39 K C -1.835 174.679 176.600 -0.144 0.000 0.992 39 K CA -1.268 54.930 56.287 -0.149 0.000 0.927 39 K CB 0.599 33.047 32.500 -0.088 0.000 0.956 39 K HN 0.380 nan 8.250 nan 0.000 0.495 40 P HA -0.169 nan 4.420 nan 0.000 0.220 40 P C -0.340 176.923 177.300 -0.062 0.000 1.144 40 P CA 1.293 64.313 63.100 -0.133 0.000 0.800 40 P CB 0.076 31.718 31.700 -0.096 0.000 0.772 41 D N -2.405 117.965 120.400 -0.049 0.000 2.336 41 D HA 0.137 4.777 4.640 -0.000 0.000 0.228 41 D C 1.431 177.707 176.300 -0.039 0.000 1.120 41 D CA 0.242 54.223 54.000 -0.032 0.000 0.839 41 D CB -0.700 40.086 40.800 -0.022 0.000 0.932 41 D HN 0.212 nan 8.370 nan 0.000 0.509 42 G N 0.066 108.835 108.800 -0.053 0.000 2.336 42 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.233 42 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.233 42 G C 0.600 175.463 174.900 -0.063 0.000 1.053 42 G CA 0.136 45.203 45.100 -0.055 0.000 0.625 42 G HN 0.449 nan 8.290 nan 0.000 0.511 43 T N 2.281 116.801 114.554 -0.056 0.000 2.800 43 T HA 0.341 4.691 4.350 -0.000 0.000 0.283 43 T C 0.729 175.390 174.700 -0.065 0.000 0.999 43 T CA 0.707 62.774 62.100 -0.054 0.000 1.176 43 T CB 0.498 69.339 68.868 -0.045 0.000 0.973 43 T HN 0.405 nan 8.240 nan 0.000 0.519 44 I N 3.700 124.234 120.570 -0.059 0.000 2.428 44 I HA 0.461 4.631 4.170 -0.000 0.000 0.296 44 I C 0.437 176.530 176.117 -0.039 0.000 0.985 44 I CA -0.523 60.744 61.300 -0.055 0.000 1.260 44 I CB 1.274 39.241 38.000 -0.056 0.000 1.389 44 I HN 0.364 nan 8.210 nan 0.000 0.484 45 K N 6.329 126.710 120.400 -0.032 0.000 2.553 45 K HA 0.344 4.663 4.320 -0.000 0.000 0.250 45 K C -1.105 175.490 176.600 -0.008 0.000 0.953 45 K CA -0.793 55.476 56.287 -0.030 0.000 0.800 45 K CB 2.078 34.550 32.500 -0.045 0.000 1.243 45 K HN 0.581 nan 8.250 nan 0.000 0.435 46 R N 4.078 124.576 120.500 -0.003 0.000 2.389 46 R HA 0.123 4.463 4.340 -0.000 0.000 0.295 46 R C 0.446 176.763 176.300 0.029 0.000 1.075 46 R CA -0.288 55.829 56.100 0.028 0.000 1.005 46 R CB 0.603 30.903 30.300 0.000 0.000 0.987 46 R HN 0.485 nan 8.270 nan 0.000 0.452 47 L N 4.917 126.175 121.223 0.058 0.000 2.262 47 L HA 0.345 4.684 4.340 -0.000 0.000 0.197 47 L C 0.466 177.380 176.870 0.073 0.000 1.073 47 L CA 1.036 55.867 54.840 -0.015 0.000 0.800 47 L CB 0.128 42.120 42.059 -0.111 0.000 0.987 47 L HN 0.605 nan 8.230 nan 0.000 0.470 48 I N -0.805 119.875 120.570 0.182 0.000 2.533 48 I HA 0.227 4.397 4.170 -0.000 0.000 0.290 48 I C -1.130 175.131 176.117 0.240 0.000 1.056 48 I CA -0.951 60.465 61.300 0.194 0.000 1.057 48 I CB 2.058 40.212 38.000 0.257 0.000 1.240 48 I HN 0.031 nan 8.210 nan 0.000 0.423 49 Y N 3.863 124.212 120.300 0.082 0.000 2.650 49 Y HA 0.782 5.332 4.550 -0.000 0.000 0.331 49 Y C 0.717 176.691 175.900 0.123 0.000 1.082 49 Y CA -1.321 56.807 58.100 0.047 0.000 1.171 49 Y CB 0.889 39.298 38.460 -0.085 0.000 1.326 49 Y HN 0.697 nan 8.280 nan 0.000 0.513 50 A N 0.474 123.477 122.820 0.305 0.000 2.783 50 A HA 0.015 4.335 4.320 -0.000 0.000 0.292 50 A C 1.616 179.287 177.584 0.145 0.000 1.495 50 A CA 2.016 54.164 52.037 0.185 0.000 0.787 50 A CB -2.238 16.811 19.000 0.081 0.000 1.017 50 A HN 2.711 nan 8.150 nan 0.000 0.516 51 A N -3.013 119.929 122.820 0.203 0.000 4.320 51 A HA -0.205 4.115 4.320 -0.000 0.000 0.253 51 A C 2.076 179.820 177.584 0.266 0.000 0.699 51 A CA 2.886 55.093 52.037 0.282 0.000 1.188 51 A CB -2.201 17.034 19.000 0.392 0.000 1.126 51 A HN 2.592 nan 8.150 nan 0.000 0.699 52 S N -3.387 112.386 115.700 0.122 0.000 2.760 52 S HA 0.359 4.829 4.470 -0.000 0.000 0.263 52 S C 0.124 174.699 174.600 -0.042 0.000 1.007 52 S CA 0.858 59.102 58.200 0.073 0.000 1.358 52 S CB -0.165 63.078 63.200 0.072 0.000 1.228 52 S HN 0.918 nan 8.310 nan 0.000 0.684 53 T N 3.871 118.301 114.554 -0.206 0.000 2.749 53 T HA 0.545 4.894 4.350 -0.000 0.000 0.295 53 T C -0.411 174.075 174.700 -0.356 0.000 0.936 53 T CA -0.233 61.634 62.100 -0.390 0.000 1.060 53 T CB 0.788 69.177 68.868 -0.797 0.000 0.904 53 T HN 0.133 nan 8.240 nan 0.000 0.500 54 L N 3.981 125.122 121.223 -0.137 0.000 2.380 54 L HA 0.222 4.561 4.340 -0.000 0.000 0.273 54 L C 0.952 177.863 176.870 0.069 0.000 1.138 54 L CA 0.197 55.029 54.840 -0.013 0.000 0.832 54 L CB 0.350 42.430 42.059 0.034 0.000 1.124 54 L HN 0.613 nan 8.230 nan 0.000 0.454 55 D N 0.562 121.054 120.400 0.155 0.000 2.371 55 D HA 0.113 4.753 4.640 -0.000 0.000 0.242 55 D C 0.057 176.429 176.300 0.120 0.000 1.218 55 D CA 0.028 54.165 54.000 0.228 0.000 0.945 55 D CB 0.974 41.869 40.800 0.158 0.000 1.137 55 D HN 0.638 nan 8.370 nan 0.000 0.464 56 S N -0.901 114.857 115.700 0.097 0.000 2.579 56 S HA 0.342 4.812 4.470 -0.000 0.000 0.275 56 S C 1.327 175.953 174.600 0.044 0.000 1.345 56 S CA 0.019 58.256 58.200 0.061 0.000 1.031 56 S CB 1.321 64.547 63.200 0.045 0.000 0.892 56 S HN 0.794 nan 8.310 nan 0.000 0.529 57 G N 0.360 109.185 108.800 0.042 0.000 2.257 57 G HA2 -0.272 3.687 3.960 -0.000 0.000 0.267 57 G HA3 -0.272 3.687 3.960 -0.000 0.000 0.267 57 G C 0.161 175.089 174.900 0.047 0.000 0.984 57 G CA 0.177 45.300 45.100 0.038 0.000 0.626 57 G HN 1.220 nan 8.290 nan 0.000 0.540 58 V N 3.031 122.972 119.914 0.046 0.000 2.521 58 V HA 0.338 4.458 4.120 -0.000 0.000 0.286 58 V C -1.153 175.011 176.094 0.117 0.000 1.034 58 V CA -0.942 61.385 62.300 0.045 0.000 1.045 58 V CB 1.022 32.843 31.823 -0.003 0.000 0.974 58 V HN 0.178 nan 8.190 nan 0.000 0.480 59 P HA 0.025 nan 4.420 nan 0.000 0.264 59 P C 0.494 177.933 177.300 0.231 0.000 1.183 59 P CA -0.091 63.141 63.100 0.221 0.000 0.763 59 P CB 0.498 32.383 31.700 0.308 0.000 0.807 60 K N 2.927 123.400 120.400 0.122 0.000 2.360 60 K HA -0.166 4.154 4.320 -0.000 0.000 0.201 60 K C 1.712 178.347 176.600 0.059 0.000 1.046 60 K CA 1.103 57.441 56.287 0.085 0.000 0.945 60 K CB -0.225 32.301 32.500 0.043 0.000 0.750 60 K HN 0.411 nan 8.250 nan 0.000 0.464 61 R N -0.960 119.547 120.500 0.011 0.000 2.339 61 R HA 0.002 4.342 4.340 -0.000 0.000 0.199 61 R C -0.327 175.823 176.300 -0.251 0.000 1.018 61 R CA 0.364 56.376 56.100 -0.147 0.000 1.036 61 R CB -0.215 29.936 30.300 -0.249 0.000 0.899 61 R HN -0.068 nan 8.270 nan 0.000 0.473 62 F N 1.384 121.311 119.950 -0.039 0.000 2.422 62 F HA 0.409 4.936 4.527 -0.000 0.000 0.333 62 F C 0.273 176.039 175.800 -0.057 0.000 1.095 62 F CA -0.403 57.559 58.000 -0.064 0.000 1.038 62 F CB 1.975 40.956 39.000 -0.031 0.000 1.156 62 F HN 0.086 nan 8.300 nan 0.000 0.483 63 S N 0.863 116.626 115.700 0.104 0.000 2.537 63 S HA 0.827 5.297 4.470 -0.000 0.000 0.271 63 S C -0.883 173.723 174.600 0.011 0.000 1.148 63 S CA -0.863 57.366 58.200 0.048 0.000 0.868 63 S CB 1.380 64.588 63.200 0.014 0.000 1.115 63 S HN 0.970 nan 8.310 nan 0.000 0.461 64 G N 0.603 109.435 108.800 0.054 0.000 2.473 64 G HA2 0.809 4.769 3.960 -0.000 0.000 0.321 64 G HA3 0.809 4.769 3.960 -0.000 0.000 0.321 64 G C -0.689 174.273 174.900 0.103 0.000 1.200 64 G CA -0.592 44.569 45.100 0.103 0.000 0.963 64 G HN 1.647 nan 8.290 nan 0.000 0.483 65 S N -0.240 115.539 115.700 0.131 0.000 2.596 65 S HA 0.767 5.236 4.470 -0.000 0.000 0.270 65 S C -1.093 173.543 174.600 0.059 0.000 1.155 65 S CA -1.068 57.176 58.200 0.075 0.000 0.827 65 S CB 2.504 65.720 63.200 0.026 0.000 1.130 65 S HN 0.732 nan 8.310 nan 0.000 0.467 66 R N 0.082 120.551 120.500 -0.052 0.000 2.686 66 R HA 0.690 5.030 4.340 -0.000 0.000 0.286 66 R C -1.500 174.688 176.300 -0.187 0.000 0.969 66 R CA -0.541 55.401 56.100 -0.264 0.000 0.898 66 R CB 2.113 32.169 30.300 -0.408 0.000 1.183 66 R HN 0.809 nan 8.270 nan 0.000 0.456 67 S N 1.704 117.280 115.700 -0.206 0.000 2.293 67 S HA 0.369 4.839 4.470 -0.000 0.000 0.154 67 S C 0.289 174.820 174.600 -0.116 0.000 1.602 67 S CA 0.014 58.145 58.200 -0.114 0.000 1.260 67 S CB 1.178 64.343 63.200 -0.058 0.000 1.270 67 S HN 1.071 nan 8.310 nan 0.000 0.416 68 G N 3.246 111.966 108.800 -0.133 0.000 2.609 68 G HA2 -0.391 3.569 3.960 -0.000 0.000 0.288 68 G HA3 -0.391 3.569 3.960 -0.000 0.000 0.288 68 G C 1.333 176.157 174.900 -0.127 0.000 1.211 68 G CA 0.816 45.859 45.100 -0.096 0.000 0.963 68 G HN 1.178 nan 8.290 nan 0.000 0.541 69 S N 0.675 116.343 115.700 -0.052 0.000 2.395 69 S HA 0.162 4.632 4.470 -0.000 0.000 0.225 69 S C 0.688 175.314 174.600 0.043 0.000 1.027 69 S CA 1.471 59.684 58.200 0.021 0.000 0.965 69 S CB -0.106 63.125 63.200 0.052 0.000 0.812 69 S HN 0.612 nan 8.310 nan 0.000 0.482 70 D N 1.822 122.218 120.400 -0.007 0.000 2.401 70 D HA 0.316 4.956 4.640 -0.000 0.000 0.254 70 D C -1.147 175.142 176.300 -0.017 0.000 1.192 70 D CA 0.468 54.501 54.000 0.054 0.000 0.885 70 D CB 0.057 40.881 40.800 0.039 0.000 1.147 70 D HN 0.362 nan 8.370 nan 0.000 0.478 71 Y N 0.806 121.201 120.300 0.159 0.000 2.352 71 Y HA 0.404 4.954 4.550 -0.000 0.000 0.339 71 Y C 0.326 176.442 175.900 0.361 0.000 0.992 71 Y CA -0.589 57.650 58.100 0.233 0.000 1.100 71 Y CB 1.624 40.208 38.460 0.206 0.000 1.192 71 Y HN 0.120 nan 8.280 nan 0.000 0.458 72 S N 3.845 119.786 115.700 0.401 0.000 2.532 72 S HA 0.495 4.965 4.470 -0.000 0.000 0.299 72 S C -1.480 173.128 174.600 0.014 0.000 1.105 72 S CA -0.624 57.709 58.200 0.222 0.000 1.018 72 S CB 1.294 64.542 63.200 0.080 0.000 1.021 72 S HN 0.506 nan 8.310 nan 0.000 0.483 73 L N 3.656 124.630 121.223 -0.416 0.000 2.295 73 L HA 0.677 5.017 4.340 -0.000 0.000 0.285 73 L C -0.494 176.139 176.870 -0.394 0.000 1.035 73 L CA 0.423 54.834 54.840 -0.714 0.000 0.806 73 L CB 1.189 42.331 42.059 -1.529 0.000 1.214 73 L HN 0.601 nan 8.230 nan 0.000 0.426 74 T N 6.455 120.863 114.554 -0.244 0.000 2.824 74 T HA 0.593 4.943 4.350 -0.000 0.000 0.282 74 T C -0.232 174.335 174.700 -0.222 0.000 0.993 74 T CA -0.144 61.838 62.100 -0.196 0.000 0.967 74 T CB 0.955 69.747 68.868 -0.128 0.000 0.960 74 T HN 0.441 nan 8.240 nan 0.000 0.441 75 I N 3.300 123.697 120.570 -0.288 0.000 2.354 75 I HA 0.277 4.446 4.170 -0.000 0.000 0.286 75 I C 0.478 176.416 176.117 -0.299 0.000 1.007 75 I CA -0.779 60.261 61.300 -0.434 0.000 1.167 75 I CB 1.363 39.056 38.000 -0.513 0.000 1.320 75 I HN 0.633 nan 8.210 nan 0.000 0.458 76 S N 4.346 119.886 115.700 -0.267 0.000 2.400 76 S HA 0.400 4.870 4.470 -0.000 0.000 0.295 76 S C 0.177 174.665 174.600 -0.186 0.000 1.113 76 S CA -0.440 57.653 58.200 -0.178 0.000 1.064 76 S CB 1.004 64.123 63.200 -0.135 0.000 0.990 76 S HN 0.853 nan 8.310 nan 0.000 0.502 77 S N 3.347 118.954 115.700 -0.154 0.000 3.392 77 S HA -0.156 4.314 4.470 -0.000 0.000 0.693 77 S C -0.253 174.252 174.600 -0.158 0.000 0.620 77 S CA -0.573 57.549 58.200 -0.131 0.000 1.452 77 S CB -1.514 61.622 63.200 -0.106 0.000 0.988 77 S HN 0.947 nan 8.310 nan 0.000 0.932 78 L N 4.372 125.519 121.223 -0.126 0.000 2.426 78 L HA 0.392 4.732 4.340 -0.000 0.000 0.271 78 L C 0.673 177.505 176.870 -0.064 0.000 1.169 78 L CA -0.031 54.746 54.840 -0.105 0.000 0.836 78 L CB 0.516 42.539 42.059 -0.059 0.000 1.112 78 L HN 0.677 nan 8.230 nan 0.000 0.465 79 E N 1.296 121.476 120.200 -0.034 0.000 2.244 79 E HA 0.205 4.555 4.350 -0.000 0.000 0.266 79 E C 0.702 177.327 176.600 0.041 0.000 0.914 79 E CA -0.266 56.133 56.400 -0.001 0.000 0.794 79 E CB 1.886 31.594 29.700 0.013 0.000 1.210 79 E HN 0.635 nan 8.360 nan 0.000 0.414 80 S N 0.988 116.705 115.700 0.029 0.000 2.400 80 S HA -0.246 4.223 4.470 -0.000 0.000 0.232 80 S C 1.366 176.031 174.600 0.108 0.000 1.025 80 S CA 1.619 59.841 58.200 0.036 0.000 0.993 80 S CB -0.360 62.835 63.200 -0.008 0.000 0.808 80 S HN 0.675 nan 8.310 nan 0.000 0.478 81 E N 1.453 121.718 120.200 0.109 0.000 2.472 81 E HA -0.121 4.229 4.350 -0.000 0.000 0.200 81 E C 0.287 177.013 176.600 0.209 0.000 1.046 81 E CA 0.969 57.455 56.400 0.143 0.000 0.871 81 E CB -0.297 29.472 29.700 0.114 0.000 0.806 81 E HN 0.402 nan 8.360 nan 0.000 0.533 82 D N 0.584 121.133 120.400 0.249 0.000 2.328 82 D HA 0.004 4.644 4.640 -0.000 0.000 0.221 82 D C -0.399 176.144 176.300 0.404 0.000 1.072 82 D CA -0.081 54.140 54.000 0.369 0.000 0.850 82 D CB -0.251 40.757 40.800 0.345 0.000 0.922 82 D HN 0.166 nan 8.370 nan 0.000 0.516 83 F N 2.299 122.339 119.950 0.150 0.000 2.538 83 F HA 0.330 4.857 4.527 -0.000 0.000 0.382 83 F C 0.262 176.111 175.800 0.082 0.000 1.069 83 F CA -0.680 57.389 58.000 0.114 0.000 1.138 83 F CB -0.176 38.855 39.000 0.053 0.000 1.068 83 F HN -0.009 nan 8.300 nan 0.000 0.556 84 A N 4.366 127.042 122.820 -0.240 0.000 2.552 84 A HA 0.513 4.833 4.320 -0.000 0.000 0.308 84 A C -1.783 175.592 177.584 -0.348 0.000 1.114 84 A CA -0.892 50.883 52.037 -0.436 0.000 0.610 84 A CB 0.525 19.269 19.000 -0.426 0.000 1.402 84 A HN 0.412 nan 8.150 nan 0.000 0.563 85 D N -0.336 119.820 120.400 -0.407 0.000 2.362 85 D HA 0.674 5.313 4.640 -0.000 0.000 0.247 85 D C -1.698 174.324 176.300 -0.463 0.000 1.050 85 D CA 0.472 54.288 54.000 -0.306 0.000 0.839 85 D CB 1.076 41.743 40.800 -0.221 0.000 1.283 85 D HN 0.318 nan 8.370 nan 0.000 0.477 86 Y N 1.388 121.573 120.300 -0.191 0.000 2.377 86 Y HA 0.528 5.078 4.550 -0.000 0.000 0.339 86 Y C -0.530 175.310 175.900 -0.099 0.000 1.011 86 Y CA -0.678 57.422 58.100 0.000 0.000 1.093 86 Y CB 1.195 39.719 38.460 0.108 0.000 1.201 86 Y HN 0.281 nan 8.280 nan 0.000 0.455 87 Y N 0.698 121.214 120.300 0.361 0.000 2.581 87 Y HA 0.605 5.155 4.550 -0.000 0.000 0.345 87 Y C -0.216 175.846 175.900 0.270 0.000 1.036 87 Y CA -1.570 56.700 58.100 0.284 0.000 1.042 87 Y CB 1.595 40.127 38.460 0.119 0.000 1.289 87 Y HN 0.766 nan 8.280 nan 0.000 0.471 88 c N 1.594 120.260 118.600 0.109 0.000 2.454 88 c HA 0.941 5.511 4.570 -0.000 0.000 0.336 88 c C -1.085 172.922 174.090 -0.138 0.000 1.189 88 c CA -0.924 55.110 56.329 -0.493 0.000 1.877 88 c CB 0.824 42.564 42.510 -1.283 0.000 2.348 88 c HN 0.830 nan 8.230 nan 0.000 0.508 89 L N 2.480 123.555 121.223 -0.246 0.000 2.409 89 L HA 0.696 5.036 4.340 -0.000 0.000 0.262 89 L C -0.751 175.997 176.870 -0.205 0.000 0.992 89 L CA -0.126 54.564 54.840 -0.251 0.000 0.817 89 L CB 2.228 44.058 42.059 -0.383 0.000 1.350 89 L HN 0.991 nan 8.230 nan 0.000 0.411 90 Q N 2.697 122.398 119.800 -0.165 0.000 2.316 90 Q HA 0.474 4.814 4.340 -0.000 0.000 0.264 90 Q C -1.340 174.663 176.000 0.005 0.000 0.987 90 Q CA -0.183 55.557 55.803 -0.105 0.000 0.852 90 Q CB 1.291 29.954 28.738 -0.125 0.000 1.287 90 Q HN 0.590 nan 8.270 nan 0.000 0.448 91 Y N 0.608 120.806 120.300 -0.171 0.000 2.699 91 Y HA 0.793 5.343 4.550 -0.000 0.000 0.282 91 Y C 0.557 176.506 175.900 0.081 0.000 1.058 91 Y CA -0.515 57.406 58.100 -0.298 0.000 1.194 91 Y CB -0.064 38.037 38.460 -0.599 0.000 1.193 91 Y HN 0.667 nan 8.280 nan 0.000 0.562 92 A N 0.042 122.864 122.820 0.004 0.000 1.924 92 A HA 0.182 4.502 4.320 -0.000 0.000 0.211 92 A C 1.071 178.706 177.584 0.085 0.000 1.198 92 A CA 0.832 52.858 52.037 -0.019 0.000 0.657 92 A CB -0.322 18.585 19.000 -0.153 0.000 0.852 92 A HN 0.360 nan 8.150 nan 0.000 0.454 93 S N -0.997 114.779 115.700 0.125 0.000 2.501 93 S HA 0.422 4.892 4.470 -0.000 0.000 0.301 93 S C 1.141 175.767 174.600 0.044 0.000 1.096 93 S CA 0.083 58.325 58.200 0.071 0.000 1.063 93 S CB 1.337 64.541 63.200 0.007 0.000 1.042 93 S HN 0.383 nan 8.310 nan 0.000 0.494 94 S N 3.552 119.220 115.700 -0.053 0.000 2.434 94 S HA -0.127 4.342 4.470 -0.000 0.000 0.250 94 S C -1.855 172.438 174.600 -0.511 0.000 1.102 94 S CA 1.503 59.568 58.200 -0.224 0.000 1.104 94 S CB -1.294 61.829 63.200 -0.127 0.000 0.957 94 S HN 0.710 nan 8.310 nan 0.000 0.456 95 P HA 0.379 nan 4.420 nan 0.000 0.247 95 P C -1.010 176.151 177.300 -0.231 0.000 1.683 95 P CA -0.586 62.322 63.100 -0.321 0.000 1.143 95 P CB 0.060 31.669 31.700 -0.152 0.000 1.577 96 Y N 0.934 121.191 120.300 -0.071 0.000 2.610 96 Y HA 0.304 4.854 4.550 -0.000 0.000 0.332 96 Y C 1.533 177.335 175.900 -0.164 0.000 1.201 96 Y CA -0.226 57.798 58.100 -0.126 0.000 1.465 96 Y CB -0.297 38.057 38.460 -0.177 0.000 1.283 96 Y HN 0.224 nan 8.280 nan 0.000 0.563 97 T N 0.462 115.011 114.554 -0.008 0.000 2.876 97 T HA 0.703 5.053 4.350 -0.000 0.000 0.289 97 T C -0.788 173.849 174.700 -0.105 0.000 1.014 97 T CA -0.887 61.192 62.100 -0.036 0.000 0.986 97 T CB 1.185 70.059 68.868 0.010 0.000 1.021 97 T HN 0.219 nan 8.240 nan 0.000 0.458 98 F N 0.829 120.786 119.950 0.013 0.000 2.408 98 F HA 0.705 5.232 4.527 -0.000 0.000 0.325 98 F C 1.326 177.149 175.800 0.038 0.000 1.082 98 F CA -0.152 57.851 58.000 0.005 0.000 1.032 98 F CB 1.161 40.145 39.000 -0.026 0.000 1.259 98 F HN 0.967 nan 8.300 nan 0.000 0.503 99 G N -0.291 108.706 108.800 0.329 0.000 2.522 99 G HA2 0.403 4.363 3.960 -0.000 0.000 0.304 99 G HA3 0.403 4.363 3.960 -0.000 0.000 0.304 99 G C 0.940 176.010 174.900 0.284 0.000 1.210 99 G CA -0.316 44.913 45.100 0.215 0.000 0.960 99 G HN 0.896 nan 8.290 nan 0.000 0.497 100 G N -1.157 107.758 108.800 0.191 0.000 2.479 100 G HA2 0.393 4.353 3.960 -0.000 0.000 0.220 100 G HA3 0.393 4.353 3.960 -0.000 0.000 0.220 100 G C 1.094 176.084 174.900 0.150 0.000 1.115 100 G CA 1.139 46.340 45.100 0.168 0.000 0.757 100 G HN 2.069 nan 8.290 nan 0.000 0.560 101 G N -2.421 106.426 108.800 0.078 0.000 2.690 101 G HA2 0.193 4.153 3.960 -0.000 0.000 0.686 101 G HA3 0.193 4.153 3.960 -0.000 0.000 0.686 101 G C -0.570 174.225 174.900 -0.175 0.000 1.277 101 G CA -0.330 44.563 45.100 -0.345 0.000 0.799 101 G HN 0.761 nan 8.290 nan 0.000 0.613 102 T N 1.637 116.063 114.554 -0.214 0.000 2.890 102 T HA 0.542 4.892 4.350 -0.000 0.000 0.295 102 T C -0.226 174.448 174.700 -0.044 0.000 0.993 102 T CA -0.685 61.392 62.100 -0.037 0.000 0.979 102 T CB 1.530 70.443 68.868 0.074 0.000 0.967 102 T HN 0.561 nan 8.240 nan 0.000 0.441 103 K N 2.816 123.204 120.400 -0.019 0.000 2.273 103 K HA 0.417 4.737 4.320 -0.000 0.000 0.287 103 K C -0.492 176.159 176.600 0.085 0.000 1.089 103 K CA -0.374 55.919 56.287 0.009 0.000 0.909 103 K CB 0.468 32.979 32.500 0.018 0.000 1.123 103 K HN 0.519 nan 8.250 nan 0.000 0.473 104 L N 2.400 123.702 121.223 0.132 0.000 2.265 104 L HA 0.294 4.634 4.340 -0.000 0.000 0.288 104 L C -0.282 176.774 176.870 0.311 0.000 1.058 104 L CA -0.180 54.783 54.840 0.205 0.000 0.809 104 L CB 0.743 42.962 42.059 0.267 0.000 1.179 104 L HN 0.575 nan 8.230 nan 0.000 0.429 105 E N 5.913 126.277 120.200 0.273 0.000 2.171 105 E HA 0.309 4.659 4.350 -0.000 0.000 0.271 105 E C -0.998 175.733 176.600 0.218 0.000 0.916 105 E CA -0.752 55.835 56.400 0.312 0.000 0.774 105 E CB 1.738 31.609 29.700 0.284 0.000 1.128 105 E HN 0.618 nan 8.360 nan 0.000 0.403 106 I N 5.191 125.838 120.570 0.127 0.000 2.322 106 I HA 0.010 4.179 4.170 -0.000 0.000 0.292 106 I C 0.446 176.585 176.117 0.037 0.000 1.060 106 I CA -0.577 60.741 61.300 0.029 0.000 1.309 106 I CB 0.503 38.436 38.000 -0.112 0.000 1.415 106 I HN 0.385 nan 8.210 nan 0.000 0.492 107 L N 8.725 129.979 121.223 0.052 0.000 2.514 107 L HA 0.189 4.529 4.340 -0.000 0.000 0.280 107 L C 0.161 176.916 176.870 -0.191 0.000 1.223 107 L CA 0.946 55.815 54.840 0.049 0.000 0.864 107 L CB 0.033 42.125 42.059 0.054 0.000 1.118 107 L HN 0.681 nan 8.230 nan 0.000 0.494 108 R N 2.633 122.834 120.500 -0.498 0.000 2.733 108 R HA 0.468 4.808 4.340 -0.000 0.000 0.272 108 R C -0.663 175.298 176.300 -0.565 0.000 1.029 108 R CA -0.246 55.456 56.100 -0.662 0.000 0.888 108 R CB 0.975 30.758 30.300 -0.861 0.000 1.251 108 R HN 0.809 nan 8.270 nan 0.000 0.464 109 G N 0.069 108.689 108.800 -0.301 0.000 2.414 109 G HA2 0.305 4.265 3.960 -0.000 0.000 0.236 109 G HA3 0.305 4.265 3.960 -0.000 0.000 0.236 109 G C 0.262 175.174 174.900 0.020 0.000 1.293 109 G CA 0.200 45.239 45.100 -0.102 0.000 0.869 109 G HN 0.664 nan 8.290 nan 0.000 0.556 110 G N -0.294 108.598 108.800 0.154 0.000 2.414 110 G HA2 0.586 4.546 3.960 -0.000 0.000 0.236 110 G HA3 0.586 4.546 3.960 -0.000 0.000 0.236 110 G C 0.122 175.176 174.900 0.257 0.000 1.293 110 G CA 0.651 45.920 45.100 0.281 0.000 0.869 110 G HN 1.373 nan 8.290 nan 0.000 0.556 111 A N 1.231 124.278 122.820 0.380 0.000 2.427 111 A HA 0.817 5.136 4.320 -0.000 0.000 0.298 111 A C 0.076 177.863 177.584 0.338 0.000 1.036 111 A CA -0.011 52.198 52.037 0.287 0.000 0.701 111 A CB 1.512 20.654 19.000 0.238 0.000 1.250 111 A HN 1.894 nan 8.150 nan 0.000 0.412 112 A N 4.035 126.993 122.820 0.230 0.000 2.327 112 A HA 0.795 5.114 4.320 -0.000 0.000 0.283 112 A C -2.227 175.417 177.584 0.099 0.000 1.127 112 A CA -1.560 50.585 52.037 0.180 0.000 0.810 112 A CB -0.091 18.998 19.000 0.148 0.000 1.066 112 A HN 0.624 nan 8.150 nan 0.000 0.492 113 P HA 0.163 nan 4.420 nan 0.000 0.272 113 P C -0.479 176.839 177.300 0.029 0.000 1.230 113 P CA 0.119 63.230 63.100 0.018 0.000 0.788 113 P CB 0.596 32.125 31.700 -0.286 0.000 0.949 114 T N 1.393 115.989 114.554 0.071 0.000 2.874 114 T HA 0.279 4.629 4.350 -0.000 0.000 0.321 114 T C 0.148 174.883 174.700 0.059 0.000 1.075 114 T CA -0.370 61.765 62.100 0.059 0.000 0.966 114 T CB 0.100 69.015 68.868 0.078 0.000 1.001 114 T HN 0.075 nan 8.240 nan 0.000 0.476 115 V N 3.374 123.296 119.914 0.014 0.000 2.649 115 V HA 0.535 4.655 4.120 -0.000 0.000 0.292 115 V C 0.352 176.453 176.094 0.012 0.000 1.055 115 V CA -0.217 62.083 62.300 0.000 0.000 1.023 115 V CB 1.518 33.301 31.823 -0.066 0.000 0.992 115 V HN 0.880 nan 8.190 nan 0.000 0.480 116 S N 4.248 119.968 115.700 0.033 0.000 2.546 116 S HA 0.629 5.099 4.470 -0.000 0.000 0.272 116 S C -0.782 173.733 174.600 -0.142 0.000 1.140 116 S CA -0.397 57.770 58.200 -0.055 0.000 0.920 116 S CB 1.822 65.075 63.200 0.089 0.000 1.083 116 S HN 0.638 nan 8.310 nan 0.000 0.476 117 I N 2.699 123.075 120.570 -0.322 0.000 2.530 117 I HA 0.650 4.820 4.170 -0.000 0.000 0.297 117 I C -1.838 173.927 176.117 -0.588 0.000 1.011 117 I CA -1.024 60.151 61.300 -0.208 0.000 1.107 117 I CB 0.998 39.027 38.000 0.048 0.000 1.285 117 I HN 0.556 nan 8.210 nan 0.000 0.436 118 F N 7.007 126.875 119.950 -0.136 0.000 2.518 118 F HA 0.547 5.074 4.527 -0.000 0.000 0.323 118 F C -2.324 173.282 175.800 -0.325 0.000 1.129 118 F CA -2.163 55.690 58.000 -0.245 0.000 0.920 118 F CB 1.353 40.211 39.000 -0.237 0.000 1.160 118 F HN 0.233 nan 8.300 nan 0.000 0.440 119 P HA 0.281 nan 4.420 nan 0.000 0.276 119 P C -2.589 174.567 177.300 -0.240 0.000 1.261 119 P CA -1.359 61.426 63.100 -0.524 0.000 0.800 119 P CB 0.241 31.458 31.700 -0.803 0.000 1.066 120 P HA 0.024 nan 4.420 nan 0.000 0.267 120 P C -0.144 177.048 177.300 -0.181 0.000 1.200 120 P CA 0.226 63.143 63.100 -0.305 0.000 0.772 120 P CB 0.164 31.529 31.700 -0.557 0.000 0.855 121 S N 0.732 116.351 115.700 -0.135 0.000 2.601 121 S HA 0.142 4.612 4.470 -0.000 0.000 0.271 121 S C 1.186 175.744 174.600 -0.070 0.000 1.305 121 S CA -0.211 57.940 58.200 -0.082 0.000 1.022 121 S CB 0.564 63.724 63.200 -0.067 0.000 0.940 121 S HN 0.333 nan 8.310 nan 0.000 0.525 122 S N 1.917 117.593 115.700 -0.040 0.000 2.370 122 S HA -0.159 4.311 4.470 -0.000 0.000 0.226 122 S C 1.631 176.214 174.600 -0.029 0.000 1.033 122 S CA 1.711 59.897 58.200 -0.023 0.000 1.011 122 S CB -0.663 62.532 63.200 -0.009 0.000 0.852 122 S HN 0.869 nan 8.310 nan 0.000 0.457 123 E N 1.246 121.427 120.200 -0.032 0.000 2.085 123 E HA -0.205 4.145 4.350 -0.000 0.000 0.194 123 E C 2.216 178.793 176.600 -0.039 0.000 0.994 123 E CA 1.229 57.611 56.400 -0.031 0.000 0.801 123 E CB -0.191 29.491 29.700 -0.030 0.000 0.743 123 E HN 0.597 nan 8.360 nan 0.000 0.453 124 Q N 0.190 119.956 119.800 -0.057 0.000 2.123 124 Q HA -0.121 4.219 4.340 -0.000 0.000 0.199 124 Q C 2.078 178.038 176.000 -0.067 0.000 0.966 124 Q CA 0.872 56.633 55.803 -0.069 0.000 0.845 124 Q CB 0.029 28.708 28.738 -0.099 0.000 0.907 124 Q HN 0.298 nan 8.270 nan 0.000 0.439 125 L N 0.359 121.541 121.223 -0.068 0.000 2.046 125 L HA -0.169 4.171 4.340 -0.000 0.000 0.208 125 L C 2.748 179.606 176.870 -0.020 0.000 1.077 125 L CA 1.716 56.528 54.840 -0.047 0.000 0.747 125 L CB -0.883 41.160 42.059 -0.027 0.000 0.896 125 L HN 0.427 nan 8.230 nan 0.000 0.432 126 T N -4.515 110.029 114.554 -0.017 0.000 2.929 126 T HA -0.101 4.248 4.350 -0.000 0.000 0.271 126 T C 1.730 176.423 174.700 -0.012 0.000 1.085 126 T CA 1.354 63.449 62.100 -0.009 0.000 1.125 126 T CB -0.229 68.635 68.868 -0.008 0.000 0.874 126 T HN 0.177 nan 8.240 nan 0.000 0.494 127 S N 0.294 115.982 115.700 -0.020 0.000 2.593 127 S HA 0.429 4.899 4.470 -0.000 0.000 0.217 127 S C 1.776 176.364 174.600 -0.019 0.000 0.966 127 S CA 0.347 58.535 58.200 -0.020 0.000 0.914 127 S CB -0.207 62.976 63.200 -0.028 0.000 0.776 127 S HN 1.005 nan 8.310 nan 0.000 0.523 128 G N 0.692 109.481 108.800 -0.017 0.000 2.176 128 G HA2 -0.130 3.830 3.960 -0.000 0.000 0.232 128 G HA3 -0.130 3.830 3.960 -0.000 0.000 0.232 128 G C 0.205 175.094 174.900 -0.019 0.000 0.986 128 G CA -0.260 44.833 45.100 -0.011 0.000 0.643 128 G HN 0.839 nan 8.290 nan 0.000 0.522 129 G N -1.048 107.727 108.800 -0.042 0.000 2.685 129 G HA2 0.902 4.862 3.960 -0.000 0.000 0.298 129 G HA3 0.902 4.862 3.960 -0.000 0.000 0.298 129 G C -0.527 174.303 174.900 -0.117 0.000 1.277 129 G CA -0.101 44.961 45.100 -0.063 0.000 0.986 129 G HN 1.674 nan 8.290 nan 0.000 0.487 130 A N 0.127 122.851 122.820 -0.160 0.000 2.530 130 A HA 0.683 5.003 4.320 -0.000 0.000 0.279 130 A C -0.428 176.972 177.584 -0.306 0.000 1.109 130 A CA -0.390 51.459 52.037 -0.314 0.000 0.763 130 A CB 1.163 19.897 19.000 -0.443 0.000 1.257 130 A HN 0.674 nan 8.150 nan 0.000 0.424 131 S N 1.050 116.578 115.700 -0.286 0.000 2.437 131 S HA 0.540 5.010 4.470 -0.000 0.000 0.305 131 S C -0.173 174.267 174.600 -0.265 0.000 1.109 131 S CA -0.404 57.647 58.200 -0.248 0.000 1.099 131 S CB 1.272 64.369 63.200 -0.172 0.000 1.004 131 S HN 0.624 nan 8.310 nan 0.000 0.475 132 V N 4.784 124.526 119.914 -0.287 0.000 2.347 132 V HA 0.409 4.528 4.120 -0.000 0.000 0.280 132 V C -0.132 175.901 176.094 -0.102 0.000 1.021 132 V CA -0.598 61.600 62.300 -0.170 0.000 0.847 132 V CB 1.282 33.011 31.823 -0.156 0.000 0.990 132 V HN 0.629 nan 8.190 nan 0.000 0.444 133 V N 4.163 124.103 119.914 0.044 0.000 2.547 133 V HA 0.477 4.597 4.120 -0.000 0.000 0.299 133 V C -0.137 176.046 176.094 0.149 0.000 1.040 133 V CA -0.428 61.889 62.300 0.027 0.000 0.913 133 V CB 1.842 33.500 31.823 -0.275 0.000 0.992 133 V HN 0.981 nan 8.190 nan 0.000 0.449 134 c N 5.979 124.669 118.600 0.150 0.000 2.431 134 c HA 0.740 5.310 4.570 -0.000 0.000 0.321 134 c C -1.070 173.023 174.090 0.005 0.000 1.202 134 c CA -0.652 55.710 56.329 0.054 0.000 1.398 134 c CB 0.331 42.822 42.510 -0.032 0.000 2.047 134 c HN 0.668 nan 8.230 nan 0.000 0.465 135 F N 6.393 126.451 119.950 0.180 0.000 2.444 135 F HA 0.590 5.117 4.527 -0.000 0.000 0.342 135 F C -0.003 175.824 175.800 0.046 0.000 1.121 135 F CA -1.239 56.828 58.000 0.111 0.000 0.997 135 F CB 1.408 40.509 39.000 0.168 0.000 1.130 135 F HN 0.232 nan 8.300 nan 0.000 0.454 136 L N 4.345 125.688 121.223 0.200 0.000 2.283 136 L HA 0.398 4.738 4.340 -0.000 0.000 0.281 136 L C -0.319 176.704 176.870 0.255 0.000 1.033 136 L CA -0.205 54.678 54.840 0.072 0.000 0.848 136 L CB 0.301 42.240 42.059 -0.200 0.000 1.226 136 L HN 0.629 nan 8.230 nan 0.000 0.429 137 N N 2.386 121.227 118.700 0.235 0.000 2.472 137 N HA 0.273 5.013 4.740 -0.000 0.000 0.289 137 N C -0.097 175.569 175.510 0.260 0.000 1.156 137 N CA -0.842 52.350 53.050 0.236 0.000 0.940 137 N CB 0.817 39.374 38.487 0.117 0.000 1.200 137 N HN 0.456 nan 8.380 nan 0.000 0.511 138 N N 0.091 118.869 118.700 0.130 0.000 2.699 138 N HA -0.220 4.519 4.740 -0.000 0.000 0.256 138 N C -1.299 174.286 175.510 0.125 0.000 0.993 138 N CA 0.482 53.565 53.050 0.055 0.000 0.759 138 N CB -1.291 37.223 38.487 0.045 0.000 0.906 138 N HN 0.345 nan 8.380 nan 0.000 0.541 139 F N -1.732 118.260 119.950 0.070 0.000 2.518 139 F HA 0.843 5.370 4.527 -0.000 0.000 0.338 139 F C -0.220 175.740 175.800 0.266 0.000 1.065 139 F CA -1.515 56.510 58.000 0.042 0.000 1.012 139 F CB 1.043 39.878 39.000 -0.274 0.000 1.297 139 F HN 0.001 nan 8.300 nan 0.000 0.489 140 Y N 1.481 121.999 120.300 0.362 0.000 2.409 140 Y HA 0.410 4.959 4.550 -0.000 0.000 0.321 140 Y C -3.007 173.203 175.900 0.517 0.000 1.209 140 Y CA -2.305 56.021 58.100 0.377 0.000 1.086 140 Y CB 1.935 40.522 38.460 0.213 0.000 1.320 140 Y HN 0.534 nan 8.280 nan 0.000 0.440 141 P HA 0.095 nan 4.420 nan 0.000 0.275 141 P C 0.011 177.290 177.300 -0.035 0.000 1.270 141 P CA -0.064 62.716 63.100 -0.533 0.000 0.791 141 P CB 1.299 32.783 31.700 -0.359 0.000 1.089 142 K N -0.360 119.771 120.400 -0.448 0.000 2.147 142 K HA -0.084 4.236 4.320 -0.000 0.000 0.205 142 K C 0.162 176.865 176.600 0.172 0.000 1.049 142 K CA 0.972 56.988 56.287 -0.452 0.000 0.936 142 K CB -0.325 31.509 32.500 -1.109 0.000 0.722 142 K HN 0.436 nan 8.250 nan 0.000 0.446 143 D N 1.459 121.891 120.400 0.053 0.000 2.412 143 D HA 0.016 4.656 4.640 -0.000 0.000 0.257 143 D C -0.195 176.265 176.300 0.265 0.000 1.217 143 D CA 0.782 54.843 54.000 0.103 0.000 0.897 143 D CB 0.673 41.475 40.800 0.003 0.000 1.132 143 D HN 0.220 nan 8.370 nan 0.000 0.493 144 I N 1.961 122.683 120.570 0.254 0.000 3.004 144 I HA 0.256 4.426 4.170 -0.000 0.000 0.305 144 I C -1.562 174.628 176.117 0.122 0.000 1.312 144 I CA -0.796 60.588 61.300 0.140 0.000 0.992 144 I CB 2.668 40.555 38.000 -0.187 0.000 1.282 144 I HN 0.059 nan 8.210 nan 0.000 0.449 145 N N 3.588 122.309 118.700 0.035 0.000 2.430 145 N HA 0.595 5.335 4.740 -0.000 0.000 0.290 145 N C -1.838 173.653 175.510 -0.031 0.000 1.063 145 N CA -0.300 52.774 53.050 0.040 0.000 0.883 145 N CB 2.169 40.675 38.487 0.032 0.000 1.465 145 N HN 0.243 nan 8.380 nan 0.000 0.493 146 V N 3.037 122.931 119.914 -0.033 0.000 2.459 146 V HA 0.483 4.602 4.120 -0.000 0.000 0.295 146 V C -0.052 175.978 176.094 -0.106 0.000 1.029 146 V CA -0.615 61.605 62.300 -0.133 0.000 0.874 146 V CB 1.538 33.248 31.823 -0.188 0.000 0.985 146 V HN 0.520 nan 8.190 nan 0.000 0.438 147 K N 3.184 123.478 120.400 -0.177 0.000 2.270 147 K HA 0.483 4.803 4.320 -0.000 0.000 0.255 147 K C -1.576 174.915 176.600 -0.180 0.000 0.936 147 K CA -0.503 55.728 56.287 -0.093 0.000 0.809 147 K CB 1.975 34.443 32.500 -0.053 0.000 1.131 147 K HN 0.616 nan 8.250 nan 0.000 0.427 148 W N 2.274 123.576 121.300 0.003 0.000 2.520 148 W HA 0.381 5.041 4.660 -0.000 0.000 0.323 148 W C -0.264 176.243 176.519 -0.021 0.000 1.062 148 W CA -0.558 56.792 57.345 0.008 0.000 1.215 148 W CB 1.503 30.982 29.460 0.031 0.000 1.340 148 W HN 0.186 nan 8.180 nan 0.000 0.516 149 K N 4.164 124.704 120.400 0.232 0.000 2.541 149 K HA 0.466 4.786 4.320 -0.000 0.000 0.250 149 K C -0.969 175.609 176.600 -0.037 0.000 0.950 149 K CA -0.678 55.642 56.287 0.056 0.000 0.805 149 K CB 1.970 34.462 32.500 -0.014 0.000 1.166 149 K HN 0.336 nan 8.250 nan 0.000 0.430 150 I N 3.603 124.081 120.570 -0.154 0.000 2.315 150 I HA 0.063 4.233 4.170 -0.000 0.000 0.291 150 I C 0.245 176.133 176.117 -0.381 0.000 1.006 150 I CA 0.021 61.065 61.300 -0.426 0.000 1.265 150 I CB 1.044 38.767 38.000 -0.462 0.000 1.387 150 I HN 0.777 nan 8.210 nan 0.000 0.475 151 D N 4.530 124.674 120.400 -0.426 0.000 3.927 151 D HA -0.247 4.392 4.640 -0.000 0.000 0.142 151 D C 1.387 177.585 176.300 -0.171 0.000 0.830 151 D CA 2.092 55.940 54.000 -0.253 0.000 1.091 151 D CB -0.954 39.746 40.800 -0.166 0.000 0.495 151 D HN 0.749 nan 8.370 nan 0.000 0.489 152 G N -0.813 107.914 108.800 -0.121 0.000 2.490 152 G HA2 0.180 4.140 3.960 -0.000 0.000 0.211 152 G HA3 0.180 4.140 3.960 -0.000 0.000 0.211 152 G C 0.346 175.201 174.900 -0.075 0.000 1.159 152 G CA 0.927 45.975 45.100 -0.086 0.000 0.819 152 G HN 0.439 nan 8.290 nan 0.000 0.539 153 S N 0.763 116.414 115.700 -0.082 0.000 2.560 153 S HA 0.157 4.626 4.470 -0.000 0.000 0.284 153 S C 0.092 174.664 174.600 -0.048 0.000 1.327 153 S CA -0.167 57.996 58.200 -0.062 0.000 1.055 153 S CB 1.385 64.543 63.200 -0.069 0.000 0.868 153 S HN 0.448 nan 8.310 nan 0.000 0.506 154 E N 1.460 121.651 120.200 -0.015 0.000 2.229 154 E HA 0.197 4.546 4.350 -0.000 0.000 0.283 154 E C -0.215 176.406 176.600 0.034 0.000 1.030 154 E CA -0.643 55.771 56.400 0.022 0.000 0.836 154 E CB 0.559 30.273 29.700 0.024 0.000 1.068 154 E HN 0.310 nan 8.360 nan 0.000 0.401 155 R N 2.798 123.344 120.500 0.076 0.000 2.294 155 R HA 0.093 4.433 4.340 -0.000 0.000 0.319 155 R C 0.033 176.394 176.300 0.101 0.000 0.984 155 R CA -0.067 56.072 56.100 0.064 0.000 0.861 155 R CB 0.826 31.155 30.300 0.048 0.000 1.104 155 R HN 0.516 nan 8.270 nan 0.000 0.451 156 Q N 1.431 121.271 119.800 0.067 0.000 2.402 156 Q HA 0.325 4.665 4.340 -0.000 0.000 0.231 156 Q C -0.275 175.759 176.000 0.056 0.000 0.888 156 Q CA 0.230 56.079 55.803 0.077 0.000 0.938 156 Q CB 0.018 28.792 28.738 0.061 0.000 1.086 156 Q HN 0.382 nan 8.270 nan 0.000 0.543 157 N N 1.009 119.728 118.700 0.031 0.000 2.529 157 N HA 0.421 5.161 4.740 -0.000 0.000 0.278 157 N C 0.722 176.227 175.510 -0.008 0.000 1.146 157 N CA 0.995 54.055 53.050 0.016 0.000 0.980 157 N CB 1.223 39.718 38.487 0.013 0.000 1.124 157 N HN 0.465 nan 8.380 nan 0.000 0.458 158 G N -0.325 108.467 108.800 -0.012 0.000 2.176 158 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.253 158 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.253 158 G C -0.219 174.635 174.900 -0.077 0.000 0.979 158 G CA 0.162 45.234 45.100 -0.046 0.000 0.641 158 G HN 0.458 nan 8.290 nan 0.000 0.530 159 V N 1.912 121.807 119.914 -0.032 0.000 2.509 159 V HA 0.706 4.826 4.120 -0.000 0.000 0.284 159 V C 0.399 176.523 176.094 0.049 0.000 1.047 159 V CA -0.747 61.548 62.300 -0.008 0.000 0.952 159 V CB 1.888 33.781 31.823 0.115 0.000 0.988 159 V HN 0.342 nan 8.190 nan 0.000 0.469 160 L N 5.280 126.535 121.223 0.054 0.000 2.415 160 L HA 0.619 4.959 4.340 -0.000 0.000 0.268 160 L C -0.837 176.095 176.870 0.103 0.000 0.984 160 L CA -0.076 54.810 54.840 0.077 0.000 0.853 160 L CB 1.436 43.520 42.059 0.041 0.000 1.215 160 L HN 0.655 nan 8.230 nan 0.000 0.419 161 N N 2.183 120.965 118.700 0.136 0.000 2.485 161 N HA 0.622 5.362 4.740 -0.000 0.000 0.280 161 N C -0.893 174.687 175.510 0.117 0.000 1.205 161 N CA -0.368 52.726 53.050 0.073 0.000 0.959 161 N CB 1.874 40.381 38.487 0.034 0.000 1.206 161 N HN 0.503 nan 8.380 nan 0.000 0.545 162 S N -0.429 115.256 115.700 -0.026 0.000 2.590 162 S HA 0.303 4.773 4.470 -0.000 0.000 0.286 162 S C -1.731 172.929 174.600 0.100 0.000 1.147 162 S CA -0.750 57.556 58.200 0.177 0.000 0.963 162 S CB 0.226 63.512 63.200 0.143 0.000 1.124 162 S HN 0.407 nan 8.310 nan 0.000 0.458 163 W N 2.233 123.616 121.300 0.138 0.000 2.332 163 W HA 0.408 5.068 4.660 -0.000 0.000 0.351 163 W C 0.500 177.106 176.519 0.145 0.000 1.195 163 W CA -0.663 56.781 57.345 0.165 0.000 1.334 163 W CB 1.758 31.314 29.460 0.160 0.000 1.206 163 W HN 0.454 nan 8.180 nan 0.000 0.637 164 T N 2.150 116.942 114.554 0.398 0.000 2.907 164 T HA 0.106 4.456 4.350 -0.000 0.000 0.284 164 T C -0.217 174.671 174.700 0.313 0.000 1.004 164 T CA -0.541 61.704 62.100 0.243 0.000 1.063 164 T CB 0.759 69.698 68.868 0.118 0.000 0.992 164 T HN 0.121 nan 8.240 nan 0.000 0.483 165 D N 2.017 122.538 120.400 0.203 0.000 2.362 165 D HA 0.062 4.702 4.640 -0.000 0.000 0.242 165 D C 0.509 176.829 176.300 0.033 0.000 1.132 165 D CA -0.107 54.019 54.000 0.210 0.000 0.907 165 D CB 0.515 41.410 40.800 0.159 0.000 1.195 165 D HN 0.490 nan 8.370 nan 0.000 0.429 166 Q N 1.114 120.853 119.800 -0.101 0.000 2.308 166 Q HA -0.131 4.208 4.340 -0.000 0.000 0.313 166 Q C -0.608 175.240 176.000 -0.254 0.000 1.075 166 Q CA 0.225 55.669 55.803 -0.597 0.000 0.995 166 Q CB 0.334 28.813 28.738 -0.431 0.000 1.107 166 Q HN 0.297 nan 8.270 nan 0.000 0.380 167 D N 1.724 121.914 120.400 -0.349 0.000 2.401 167 D HA -0.030 4.610 4.640 -0.000 0.000 0.254 167 D C 0.800 176.957 176.300 -0.240 0.000 1.192 167 D CA 0.563 54.449 54.000 -0.190 0.000 0.885 167 D CB 0.789 41.481 40.800 -0.179 0.000 1.147 167 D HN 0.598 nan 8.370 nan 0.000 0.478 168 S N 2.944 118.621 115.700 -0.039 0.000 2.500 168 S HA -0.178 4.292 4.470 -0.000 0.000 0.239 168 S C 1.296 175.836 174.600 -0.100 0.000 0.989 168 S CA 0.794 58.981 58.200 -0.022 0.000 0.951 168 S CB -0.017 63.378 63.200 0.326 0.000 0.759 168 S HN 0.503 nan 8.310 nan 0.000 0.523 169 K N 1.160 121.500 120.400 -0.100 0.000 2.262 169 K HA 0.087 4.407 4.320 -0.000 0.000 0.200 169 K C 1.017 177.547 176.600 -0.116 0.000 1.058 169 K CA 0.979 57.216 56.287 -0.084 0.000 0.974 169 K CB 0.123 32.594 32.500 -0.049 0.000 0.910 169 K HN 0.505 nan 8.250 nan 0.000 0.484 170 D N -1.088 119.227 120.400 -0.141 0.000 2.503 170 D HA 0.090 4.730 4.640 -0.000 0.000 0.218 170 D C -0.420 175.767 176.300 -0.188 0.000 1.183 170 D CA -0.133 53.784 54.000 -0.139 0.000 0.827 170 D CB 0.512 41.256 40.800 -0.094 0.000 1.034 170 D HN -0.125 nan 8.370 nan 0.000 0.510 171 S N -0.399 115.138 115.700 -0.273 0.000 3.587 171 S HA -0.163 4.307 4.470 -0.000 0.000 0.337 171 S C 0.440 174.906 174.600 -0.224 0.000 1.119 171 S CA 1.139 59.142 58.200 -0.328 0.000 0.976 171 S CB -2.440 60.573 63.200 -0.310 0.000 0.922 171 S HN 0.848 nan 8.310 nan 0.000 0.503 172 T N -1.443 112.961 114.554 -0.249 0.000 2.950 172 T HA 0.795 5.145 4.350 -0.000 0.000 0.288 172 T C -0.416 174.009 174.700 -0.459 0.000 1.035 172 T CA -0.738 61.252 62.100 -0.184 0.000 1.028 172 T CB 1.279 70.098 68.868 -0.082 0.000 1.109 172 T HN 0.131 nan 8.240 nan 0.000 0.514 173 Y N -0.475 119.578 120.300 -0.412 0.000 2.602 173 Y HA 0.741 5.290 4.550 -0.000 0.000 0.330 173 Y C 0.569 176.068 175.900 -0.668 0.000 1.114 173 Y CA -1.026 56.790 58.100 -0.474 0.000 1.182 173 Y CB 2.287 40.452 38.460 -0.492 0.000 1.305 173 Y HN 0.801 nan 8.280 nan 0.000 0.502 174 S N 1.265 116.906 115.700 -0.098 0.000 2.564 174 S HA 0.661 5.131 4.470 -0.000 0.000 0.274 174 S C -1.208 173.508 174.600 0.194 0.000 1.124 174 S CA -0.878 57.393 58.200 0.118 0.000 0.869 174 S CB 2.034 65.256 63.200 0.037 0.000 1.105 174 S HN 0.613 nan 8.310 nan 0.000 0.472 175 M N 1.593 121.322 119.600 0.214 0.000 2.727 175 M HA 0.666 5.146 4.480 -0.000 0.000 0.300 175 M C -1.389 174.925 176.300 0.023 0.000 1.246 175 M CA -0.477 54.756 55.300 -0.113 0.000 0.835 175 M CB 2.245 34.600 32.600 -0.409 0.000 1.755 175 M HN 0.658 nan 8.290 nan 0.000 0.473 176 S N 0.983 116.672 115.700 -0.019 0.000 2.619 176 S HA 0.587 5.057 4.470 -0.000 0.000 0.280 176 S C -1.688 172.962 174.600 0.084 0.000 1.150 176 S CA -0.450 57.886 58.200 0.227 0.000 0.978 176 S CB 1.737 65.109 63.200 0.287 0.000 1.041 176 S HN 0.683 nan 8.310 nan 0.000 0.485 177 S N 2.942 118.738 115.700 0.160 0.000 2.532 177 S HA 0.784 5.254 4.470 -0.000 0.000 0.299 177 S C -1.195 173.606 174.600 0.335 0.000 1.105 177 S CA -0.307 58.041 58.200 0.247 0.000 1.018 177 S CB 1.363 64.753 63.200 0.316 0.000 1.021 177 S HN 0.750 nan 8.310 nan 0.000 0.483 178 T N 4.729 119.384 114.554 0.167 0.000 2.881 178 T HA 0.424 4.773 4.350 -0.000 0.000 0.291 178 T C -1.158 173.373 174.700 -0.281 0.000 0.990 178 T CA -0.440 61.631 62.100 -0.049 0.000 0.976 178 T CB 1.185 70.027 68.868 -0.044 0.000 0.970 178 T HN 0.510 nan 8.240 nan 0.000 0.438 179 L N 3.877 124.700 121.223 -0.667 0.000 2.265 179 L HA 0.599 4.939 4.340 -0.000 0.000 0.289 179 L C -0.346 176.284 176.870 -0.400 0.000 1.033 179 L CA 0.243 54.658 54.840 -0.707 0.000 0.814 179 L CB 0.833 42.139 42.059 -1.256 0.000 1.203 179 L HN 0.613 nan 8.230 nan 0.000 0.423 180 T N 6.558 120.968 114.554 -0.240 0.000 2.770 180 T HA 0.708 5.058 4.350 -0.000 0.000 0.283 180 T C -0.378 174.255 174.700 -0.112 0.000 0.988 180 T CA -0.276 61.723 62.100 -0.168 0.000 0.957 180 T CB 0.851 69.648 68.868 -0.119 0.000 0.930 180 T HN 0.405 nan 8.240 nan 0.000 0.443 181 L N 1.687 122.854 121.223 -0.093 0.000 2.257 181 L HA 0.703 5.043 4.340 -0.000 0.000 0.257 181 L C 0.853 177.712 176.870 -0.017 0.000 1.033 181 L CA -1.286 53.541 54.840 -0.022 0.000 0.835 181 L CB 1.123 43.211 42.059 0.049 0.000 1.398 181 L HN 0.605 nan 8.230 nan 0.000 0.429 182 T N -3.343 111.224 114.554 0.022 0.000 2.868 182 T HA 0.176 4.526 4.350 -0.000 0.000 0.292 182 T C 0.835 175.566 174.700 0.053 0.000 1.028 182 T CA -0.534 61.580 62.100 0.022 0.000 1.059 182 T CB 1.061 69.948 68.868 0.033 0.000 0.991 182 T HN 0.705 nan 8.240 nan 0.000 0.531 183 K N 0.395 120.819 120.400 0.040 0.000 2.103 183 K HA -0.194 4.126 4.320 -0.000 0.000 0.207 183 K C 1.366 178.040 176.600 0.123 0.000 1.048 183 K CA 1.788 58.122 56.287 0.079 0.000 0.930 183 K CB -0.285 32.243 32.500 0.047 0.000 0.716 183 K HN 0.604 nan 8.250 nan 0.000 0.444 184 D N 0.868 121.316 120.400 0.080 0.000 2.123 184 D HA -0.155 4.485 4.640 -0.000 0.000 0.196 184 D C 1.749 178.096 176.300 0.078 0.000 0.992 184 D CA 1.301 55.339 54.000 0.063 0.000 0.833 184 D CB -0.064 40.759 40.800 0.039 0.000 0.954 184 D HN 0.414 nan 8.370 nan 0.000 0.455 185 E N -0.563 119.710 120.200 0.123 0.000 2.072 185 E HA -0.183 4.167 4.350 -0.000 0.000 0.191 185 E C 2.028 178.809 176.600 0.300 0.000 0.985 185 E CA 0.499 57.013 56.400 0.191 0.000 0.801 185 E CB -0.229 29.605 29.700 0.224 0.000 0.750 185 E HN 0.324 nan 8.360 nan 0.000 0.452 186 Y N 2.206 122.594 120.300 0.148 0.000 2.128 186 Y HA -0.245 4.305 4.550 -0.000 0.000 0.284 186 Y C 2.059 178.049 175.900 0.150 0.000 1.154 186 Y CA 1.829 60.016 58.100 0.144 0.000 1.149 186 Y CB -0.144 38.292 38.460 -0.040 0.000 0.976 186 Y HN -0.027 nan 8.280 nan 0.000 0.505 187 E N 0.173 120.424 120.200 0.084 0.000 2.333 187 E HA -0.234 4.116 4.350 -0.000 0.000 0.200 187 E C 1.047 177.583 176.600 -0.107 0.000 1.010 187 E CA 1.167 57.552 56.400 -0.025 0.000 0.841 187 E CB -0.089 29.635 29.700 0.040 0.000 0.757 187 E HN 0.645 nan 8.360 nan 0.000 0.508 188 R N -0.832 119.571 120.500 -0.162 0.000 2.662 188 R HA 0.226 4.566 4.340 -0.000 0.000 0.396 188 R C -0.110 175.837 176.300 -0.589 0.000 1.096 188 R CA -0.366 55.542 56.100 -0.320 0.000 1.081 188 R CB 0.304 30.418 30.300 -0.309 0.000 1.382 188 R HN -0.010 nan 8.270 nan 0.000 0.580 189 H N -0.580 118.458 119.070 -0.053 0.000 2.931 189 H HA 0.425 4.980 4.556 -0.000 0.000 0.331 189 H C -0.067 175.176 175.328 -0.142 0.000 1.273 189 H CA -0.944 55.036 56.048 -0.113 0.000 1.171 189 H CB 1.681 31.351 29.762 -0.154 0.000 1.898 189 H HN -0.001 nan 8.280 nan 0.000 0.562 190 N N -0.105 118.537 118.700 -0.096 0.000 3.046 190 N HA -0.014 4.726 4.740 -0.000 0.000 0.240 190 N C 0.161 175.548 175.510 -0.204 0.000 1.017 190 N CA 0.198 53.178 53.050 -0.118 0.000 1.126 190 N CB 0.332 38.763 38.487 -0.092 0.000 1.642 190 N HN 0.430 nan 8.380 nan 0.000 0.548 191 S N 0.501 116.011 115.700 -0.317 0.000 2.525 191 S HA 0.460 4.930 4.470 -0.000 0.000 0.278 191 S C -1.052 173.165 174.600 -0.638 0.000 1.234 191 S CA -0.542 57.440 58.200 -0.363 0.000 1.058 191 S CB 0.565 63.624 63.200 -0.233 0.000 0.983 191 S HN 0.184 nan 8.310 nan 0.000 0.495 192 Y N 1.257 121.271 120.300 -0.478 0.000 2.388 192 Y HA 0.404 4.954 4.550 -0.000 0.000 0.328 192 Y C 0.396 176.273 175.900 -0.038 0.000 0.963 192 Y CA -0.506 57.444 58.100 -0.250 0.000 1.240 192 Y CB 1.789 40.037 38.460 -0.354 0.000 1.118 192 Y HN 0.703 nan 8.280 nan 0.000 0.484 193 T N 2.294 116.919 114.554 0.118 0.000 2.855 193 T HA 0.357 4.707 4.350 -0.000 0.000 0.281 193 T C -0.976 173.690 174.700 -0.057 0.000 1.007 193 T CA -0.614 61.515 62.100 0.049 0.000 1.009 193 T CB 1.126 69.968 68.868 -0.043 0.000 0.983 193 T HN 0.702 nan 8.240 nan 0.000 0.455 194 c N 5.093 123.494 118.600 -0.332 0.000 2.321 194 c HA 0.630 5.200 4.570 -0.000 0.000 0.323 194 c C -0.223 173.595 174.090 -0.452 0.000 1.191 194 c CA -0.663 55.172 56.329 -0.824 0.000 1.455 194 c CB -1.193 40.684 42.510 -1.056 0.000 2.083 194 c HN 1.028 nan 8.230 nan 0.000 0.442 195 E N 4.751 124.729 120.200 -0.370 0.000 2.165 195 E HA 0.712 5.062 4.350 -0.000 0.000 0.266 195 E C -0.554 175.918 176.600 -0.214 0.000 0.889 195 E CA -0.546 55.717 56.400 -0.228 0.000 0.756 195 E CB 1.760 31.374 29.700 -0.144 0.000 1.131 195 E HN 0.800 nan 8.360 nan 0.000 0.411 196 A N 3.108 125.817 122.820 -0.184 0.000 2.312 196 A HA 0.604 4.924 4.320 -0.000 0.000 0.326 196 A C -0.386 177.142 177.584 -0.094 0.000 1.172 196 A CA -0.679 51.261 52.037 -0.162 0.000 0.821 196 A CB 1.223 20.099 19.000 -0.206 0.000 1.166 196 A HN 0.645 nan 8.150 nan 0.000 0.493 197 T N 2.133 116.651 114.554 -0.060 0.000 2.847 197 T HA 0.485 4.835 4.350 -0.000 0.000 0.291 197 T C -0.631 174.094 174.700 0.041 0.000 0.998 197 T CA -0.241 61.852 62.100 -0.013 0.000 0.967 197 T CB 0.445 69.305 68.868 -0.013 0.000 0.954 197 T HN 0.739 nan 8.240 nan 0.000 0.441 198 H N 1.955 120.984 119.070 -0.069 0.000 2.747 198 H HA 0.365 4.920 4.556 -0.000 0.000 0.371 198 H C 0.995 176.318 175.328 -0.008 0.000 1.161 198 H CA -0.820 55.197 56.048 -0.051 0.000 1.167 198 H CB 2.001 31.717 29.762 -0.077 0.000 1.732 198 H HN 0.628 nan 8.280 nan 0.000 0.544 199 K N 1.124 121.199 120.400 -0.542 0.000 2.173 199 K HA -0.168 4.152 4.320 -0.000 0.000 0.207 199 K C 1.420 177.877 176.600 -0.238 0.000 1.046 199 K CA 2.302 58.367 56.287 -0.372 0.000 0.929 199 K CB -0.157 32.107 32.500 -0.394 0.000 0.720 199 K HN 0.688 nan 8.250 nan 0.000 0.453 200 T N -2.049 112.363 114.554 -0.236 0.000 3.051 200 T HA 0.014 4.364 4.350 -0.000 0.000 0.269 200 T C 0.523 175.254 174.700 0.051 0.000 1.127 200 T CA 0.472 62.593 62.100 0.034 0.000 1.107 200 T CB -0.010 69.014 68.868 0.259 0.000 0.898 200 T HN 0.057 nan 8.240 nan 0.000 0.517 201 S N 0.143 115.861 115.700 0.031 0.000 2.588 201 S HA 0.495 4.965 4.470 -0.000 0.000 0.275 201 S C 0.971 175.574 174.600 0.004 0.000 1.130 201 S CA -0.470 57.746 58.200 0.026 0.000 0.855 201 S CB 2.086 65.309 63.200 0.039 0.000 1.116 201 S HN 0.418 nan 8.310 nan 0.000 0.472 202 T N -1.001 113.554 114.554 0.002 0.000 3.010 202 T HA 0.100 4.450 4.350 -0.000 0.000 0.252 202 T C 0.888 175.584 174.700 -0.006 0.000 1.047 202 T CA 0.377 62.474 62.100 -0.004 0.000 1.140 202 T CB -0.323 68.543 68.868 -0.003 0.000 0.885 202 T HN 0.629 nan 8.240 nan 0.000 0.464 203 S N 2.373 118.070 115.700 -0.004 0.000 2.578 203 S HA 0.617 5.087 4.470 -0.000 0.000 0.283 203 S C -3.031 171.561 174.600 -0.013 0.000 1.195 203 S CA -1.647 56.547 58.200 -0.010 0.000 1.050 203 S CB 0.954 64.149 63.200 -0.009 0.000 1.012 203 S HN 0.058 nan 8.310 nan 0.000 0.511 204 P HA 0.320 nan 4.420 nan 0.000 0.271 204 P C -0.902 176.372 177.300 -0.043 0.000 1.216 204 P CA -0.408 62.670 63.100 -0.037 0.000 0.776 204 P CB 0.201 31.873 31.700 -0.047 0.000 0.881 205 I N 3.138 123.675 120.570 -0.055 0.000 2.416 205 I HA 0.107 4.276 4.170 -0.000 0.000 0.288 205 I C 0.097 176.164 176.117 -0.084 0.000 1.051 205 I CA 0.245 61.510 61.300 -0.059 0.000 1.375 205 I CB 0.563 38.524 38.000 -0.066 0.000 1.407 205 I HN 0.036 nan 8.210 nan 0.000 0.516 206 V N 6.563 126.435 119.914 -0.070 0.000 2.604 206 V HA 0.603 4.723 4.120 -0.000 0.000 0.305 206 V C -0.195 175.858 176.094 -0.067 0.000 1.043 206 V CA -0.808 61.444 62.300 -0.081 0.000 0.888 206 V CB 2.026 33.811 31.823 -0.063 0.000 0.995 206 V HN 0.545 nan 8.190 nan 0.000 0.429 207 K N 1.869 122.223 120.400 -0.078 0.000 2.482 207 K HA 0.829 5.149 4.320 -0.000 0.000 0.251 207 K C -0.939 175.665 176.600 0.006 0.000 0.936 207 K CA -0.142 56.121 56.287 -0.040 0.000 0.791 207 K CB 2.309 34.773 32.500 -0.060 0.000 1.213 207 K HN 0.812 nan 8.250 nan 0.000 0.428 208 S N 1.374 117.112 115.700 0.063 0.000 2.720 208 S HA 0.827 5.297 4.470 -0.000 0.000 0.287 208 S C -1.695 173.054 174.600 0.248 0.000 1.168 208 S CA -0.866 57.402 58.200 0.113 0.000 0.832 208 S CB 1.021 64.227 63.200 0.010 0.000 1.166 208 S HN 0.511 nan 8.310 nan 0.000 0.493 209 F N -0.125 119.879 119.950 0.090 0.000 2.708 209 F HA 0.704 5.230 4.527 -0.000 0.000 0.309 209 F C -1.543 174.336 175.800 0.132 0.000 1.120 209 F CA -0.894 57.160 58.000 0.090 0.000 0.978 209 F CB 0.828 39.882 39.000 0.089 0.000 1.283 209 F HN 0.491 nan 8.300 nan 0.000 0.439 210 N N 2.225 120.983 118.700 0.096 0.000 2.399 210 N HA 0.515 5.255 4.740 -0.000 0.000 0.295 210 N C -0.242 175.371 175.510 0.172 0.000 1.048 210 N CA -0.728 52.323 53.050 0.000 0.000 0.886 210 N CB 1.751 40.249 38.487 0.019 0.000 1.185 210 N HN 0.898 nan 8.380 nan 0.000 0.487 211 R N 2.765 123.339 120.500 0.123 0.000 2.240 211 R HA 0.443 4.783 4.340 -0.000 0.000 0.123 211 R C -0.439 175.923 176.300 0.104 0.000 0.659 211 R CA -0.560 55.668 56.100 0.213 0.000 1.732 211 R CB -0.591 29.731 30.300 0.036 0.000 0.775 211 R HN 0.717 nan 8.270 nan 0.000 0.653 212 N N 0.293 119.026 118.700 0.056 0.000 4.147 212 N HA -0.129 4.611 4.740 -0.000 0.000 0.320 212 N C -1.282 174.259 175.510 0.052 0.000 2.196 212 N CA 0.726 53.796 53.050 0.034 0.000 2.953 212 N CB -0.126 38.369 38.487 0.013 0.000 0.303 212 N HN 0.828 nan 8.380 nan 0.000 0.729 213 E N -1.855 118.369 120.200 0.040 0.000 2.702 213 E HA -0.225 4.124 4.350 -0.000 0.000 0.292 213 E C 0.491 177.119 176.600 0.046 0.000 0.987 213 E CA 0.962 57.385 56.400 0.038 0.000 0.887 213 E CB -2.251 27.470 29.700 0.035 0.000 1.417 213 E HN 1.422 nan 8.360 nan 0.000 0.403 214 C N 0.000 119.332 119.300 0.053 0.000 2.653 214 C HA 0.000 4.460 4.460 -0.000 0.000 0.325 214 C CA 0.000 59.052 59.018 0.057 0.000 1.963 214 C CB 0.000 27.765 27.740 0.041 0.000 2.134 214 C HN 0.000 nan 8.230 nan 0.000 0.568