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 3hzk_1_A DATA FIRST_RESID 1 DATA SEQUENCE DIVMTQSPSS LAVSAGEKVT MScKSSRTRK NYLAWYQQKP GQSPKLLIYW DATA SEQUENCE ASTRESGVPD RFTGSGSGTD FTLTISSVQA EDLAVYYcKQ SYNLRTFGGG DATA SEQUENCE TKLELKRADA APTVSIFPPS SEQLTSGGAS VVcFLNNFYP KSIAVKWKID DATA SEQUENCE GSERQNGVLN SWTDQDKKDS TYSMSSTLTL TKDEYERHNS YTcEATHKTS DATA SEQUENCE TSPIVKSFNR NE 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.316 176.300 0.027 0.000 2.045 1 D CA 0.000 54.011 54.000 0.019 0.000 0.868 1 D CB 0.000 40.810 40.800 0.017 0.000 0.688 2 I N 0.805 121.392 120.570 0.029 0.000 2.325 2 I HA 0.274 4.411 4.170 -0.055 0.000 0.291 2 I C 0.308 176.442 176.117 0.027 0.000 1.019 2 I CA -1.017 60.303 61.300 0.034 0.000 1.302 2 I CB 1.890 39.917 38.000 0.045 0.000 1.401 2 I HN -0.000 nan 8.210 nan 0.000 0.485 3 V N 7.501 127.433 119.914 0.031 0.000 2.383 3 V HA 0.317 4.404 4.120 -0.055 0.000 0.275 3 V C 0.381 176.499 176.094 0.039 0.000 1.036 3 V CA -0.490 61.830 62.300 0.034 0.000 0.889 3 V CB 1.288 33.132 31.823 0.035 0.000 0.985 3 V HN 0.577 nan 8.190 nan 0.000 0.459 4 M N 4.795 124.419 119.600 0.040 0.000 2.300 4 M HA 0.580 5.027 4.480 -0.055 0.000 0.348 4 M C 0.022 176.360 176.300 0.063 0.000 1.151 4 M CA -0.260 55.066 55.300 0.044 0.000 1.046 4 M CB 1.407 34.020 32.600 0.023 0.000 1.647 4 M HN 0.810 nan 8.290 nan 0.000 0.451 5 T N 0.602 115.198 114.554 0.071 0.000 2.900 5 T HA 0.764 5.081 4.350 -0.055 0.000 0.303 5 T C -0.742 174.016 174.700 0.097 0.000 1.142 5 T CA -0.941 61.208 62.100 0.082 0.000 1.007 5 T CB 2.430 71.341 68.868 0.071 0.000 1.156 5 T HN 0.629 nan 8.240 nan 0.000 0.490 6 Q N 0.467 120.333 119.800 0.109 0.000 2.458 6 Q HA 0.778 5.085 4.340 -0.055 0.000 0.282 6 Q C -1.213 174.861 176.000 0.123 0.000 1.106 6 Q CA -1.145 54.740 55.803 0.138 0.000 0.814 6 Q CB 2.493 31.328 28.738 0.161 0.000 1.425 6 Q HN 0.809 nan 8.270 nan 0.000 0.437 7 S N 0.902 116.686 115.700 0.139 0.000 2.543 7 S HA 0.611 5.048 4.470 -0.055 0.000 0.271 7 S C -2.807 171.856 174.600 0.105 0.000 1.148 7 S CA -1.225 57.038 58.200 0.104 0.000 0.914 7 S CB 1.589 64.840 63.200 0.086 0.000 1.096 7 S HN 0.358 nan 8.310 nan 0.000 0.471 8 P HA 0.369 nan 4.420 nan 0.000 0.278 8 P C 0.392 177.733 177.300 0.068 0.000 1.266 8 P CA -0.418 62.720 63.100 0.063 0.000 0.807 8 P CB 0.722 32.450 31.700 0.047 0.000 1.094 9 S N -0.481 115.253 115.700 0.056 0.000 2.382 9 S HA -0.030 4.407 4.470 -0.055 0.000 0.228 9 S C 1.033 175.662 174.600 0.048 0.000 1.027 9 S CA 1.355 59.586 58.200 0.051 0.000 0.991 9 S CB -0.438 62.787 63.200 0.041 0.000 0.823 9 S HN 0.817 nan 8.310 nan 0.000 0.469 10 S N -0.149 115.579 115.700 0.047 0.000 2.565 10 S HA 0.738 5.176 4.470 -0.055 0.000 0.269 10 S C -1.063 173.567 174.600 0.050 0.000 1.153 10 S CA -1.150 57.081 58.200 0.052 0.000 0.835 10 S CB 1.635 64.862 63.200 0.045 0.000 1.122 10 S HN 0.532 nan 8.310 nan 0.000 0.462 11 L N -1.624 119.634 121.223 0.058 0.000 2.892 11 L HA 1.029 5.336 4.340 -0.055 0.000 0.269 11 L C -1.589 175.322 176.870 0.069 0.000 1.058 11 L CA -1.256 53.616 54.840 0.053 0.000 0.923 11 L CB 1.007 43.088 42.059 0.037 0.000 1.518 11 L HN 1.248 nan 8.230 nan 0.000 0.402 12 A N 0.912 123.773 122.820 0.068 0.000 2.414 12 A HA 0.911 5.198 4.320 -0.055 0.000 0.306 12 A C -1.293 176.327 177.584 0.059 0.000 1.054 12 A CA -0.603 51.486 52.037 0.087 0.000 0.724 12 A CB 2.088 21.169 19.000 0.134 0.000 1.267 12 A HN 0.680 nan 8.150 nan 0.000 0.418 13 V N 0.996 120.937 119.914 0.046 0.000 2.888 13 V HA 0.482 4.569 4.120 -0.055 0.000 0.309 13 V C 0.196 176.291 176.094 0.001 0.000 1.114 13 V CA -0.697 61.611 62.300 0.014 0.000 0.940 13 V CB 2.331 34.148 31.823 -0.011 0.000 1.021 13 V HN 0.959 nan 8.190 nan 0.000 0.426 14 S N 2.370 118.062 115.700 -0.013 0.000 2.580 14 S HA 0.594 5.031 4.470 -0.055 0.000 0.274 14 S C 0.521 175.096 174.600 -0.042 0.000 1.329 14 S CA -0.033 58.147 58.200 -0.033 0.000 1.036 14 S CB 1.316 64.496 63.200 -0.032 0.000 0.919 14 S HN 1.201 nan 8.310 nan 0.000 0.515 15 A N 1.457 124.247 122.820 -0.051 0.000 2.561 15 A HA 0.466 4.754 4.320 -0.055 0.000 0.234 15 A C 1.562 179.115 177.584 -0.050 0.000 1.055 15 A CA 0.328 52.334 52.037 -0.050 0.000 0.756 15 A CB -1.037 17.933 19.000 -0.051 0.000 0.986 15 A HN 1.886 nan 8.150 nan 0.000 0.505 16 G N 1.008 109.773 108.800 -0.057 0.000 2.199 16 G HA2 -0.213 3.715 3.960 -0.055 0.000 0.254 16 G HA3 -0.213 3.715 3.960 -0.055 0.000 0.254 16 G C 0.137 175.000 174.900 -0.063 0.000 0.982 16 G CA 0.693 45.758 45.100 -0.058 0.000 0.632 16 G HN 0.897 nan 8.290 nan 0.000 0.529 17 E N -0.115 120.047 120.200 -0.064 0.000 2.330 17 E HA 0.556 4.873 4.350 -0.055 0.000 0.256 17 E C 0.160 176.708 176.600 -0.087 0.000 1.146 17 E CA -0.692 55.669 56.400 -0.064 0.000 0.945 17 E CB 0.906 30.577 29.700 -0.049 0.000 1.182 17 E HN 0.223 nan 8.360 nan 0.000 0.480 18 K N 0.589 120.939 120.400 -0.083 0.000 2.138 18 K HA 0.397 4.684 4.320 -0.055 0.000 0.263 18 K C -1.461 175.075 176.600 -0.105 0.000 0.965 18 K CA -0.458 55.766 56.287 -0.105 0.000 0.868 18 K CB 1.178 33.624 32.500 -0.091 0.000 1.083 18 K HN 0.156 nan 8.250 nan 0.000 0.443 19 V N 2.976 122.805 119.914 -0.142 0.000 2.588 19 V HA 0.368 4.455 4.120 -0.055 0.000 0.304 19 V C -0.810 175.188 176.094 -0.160 0.000 1.042 19 V CA -0.683 61.533 62.300 -0.140 0.000 0.877 19 V CB 2.130 33.852 31.823 -0.168 0.000 0.996 19 V HN 0.897 nan 8.190 nan 0.000 0.425 20 T N 6.954 121.436 114.554 -0.120 0.000 2.812 20 T HA 0.708 5.025 4.350 -0.055 0.000 0.282 20 T C -0.406 174.240 174.700 -0.090 0.000 0.990 20 T CA -0.429 61.602 62.100 -0.115 0.000 0.960 20 T CB 1.105 69.930 68.868 -0.070 0.000 0.948 20 T HN 0.728 nan 8.240 nan 0.000 0.438 21 M N 0.687 120.219 119.600 -0.113 0.000 2.619 21 M HA 0.856 5.303 4.480 -0.055 0.000 0.297 21 M C -1.126 175.228 176.300 0.089 0.000 1.229 21 M CA -0.833 54.455 55.300 -0.019 0.000 0.860 21 M CB 2.349 34.932 32.600 -0.029 0.000 1.741 21 M HN 0.326 nan 8.290 nan 0.000 0.462 22 S N 0.663 116.495 115.700 0.219 0.000 2.566 22 S HA 0.774 5.211 4.470 -0.055 0.000 0.298 22 S C -1.500 173.340 174.600 0.400 0.000 1.083 22 S CA -0.729 57.649 58.200 0.298 0.000 0.978 22 S CB 2.031 65.333 63.200 0.170 0.000 1.073 22 S HN 0.858 nan 8.310 nan 0.000 0.491 23 c N 2.405 121.248 118.600 0.405 0.000 2.609 23 c HA 0.784 5.321 4.570 -0.055 0.000 0.313 23 c C -0.949 173.293 174.090 0.254 0.000 1.175 23 c CA -0.575 55.914 56.329 0.267 0.000 1.434 23 c CB 0.629 43.188 42.510 0.082 0.000 2.005 23 c HN 1.034 nan 8.230 nan 0.000 0.471 24 K N 3.392 123.895 120.400 0.172 0.000 2.371 24 K HA 0.696 4.984 4.320 -0.055 0.000 0.251 24 K C -1.015 175.665 176.600 0.133 0.000 0.934 24 K CA -0.084 56.295 56.287 0.153 0.000 0.798 24 K CB 1.902 34.459 32.500 0.095 0.000 1.204 24 K HN 0.703 nan 8.250 nan 0.000 0.427 25 S N 1.002 116.791 115.700 0.148 0.000 2.472 25 S HA 0.154 4.591 4.470 -0.055 0.000 0.303 25 S C 0.688 175.329 174.600 0.069 0.000 1.099 25 S CA -0.551 57.716 58.200 0.111 0.000 1.077 25 S CB 1.243 64.540 63.200 0.162 0.000 1.031 25 S HN 0.701 nan 8.310 nan 0.000 0.487 26 S N 4.201 119.930 115.700 0.049 0.000 2.595 26 S HA -0.007 4.430 4.470 -0.055 0.000 0.235 26 S C 1.322 175.937 174.600 0.025 0.000 0.974 26 S CA 0.931 59.152 58.200 0.035 0.000 0.942 26 S CB -0.542 62.677 63.200 0.032 0.000 0.766 26 S HN 0.948 nan 8.310 nan 0.000 0.536 27 R N -0.372 120.170 120.500 0.069 0.000 2.147 27 R HA -0.256 4.051 4.340 -0.055 0.000 0.158 27 R C 1.390 177.707 176.300 0.028 0.000 0.870 27 R CA 2.223 58.351 56.100 0.046 0.000 1.862 27 R CB -2.587 27.745 30.300 0.052 0.000 0.805 27 R HN 0.676 nan 8.270 nan 0.000 0.659 28 T N -2.066 112.510 114.554 0.036 0.000 3.065 28 T HA 0.282 4.599 4.350 -0.055 0.000 0.252 28 T C 0.817 175.479 174.700 -0.063 0.000 1.099 28 T CA 0.773 62.859 62.100 -0.024 0.000 1.063 28 T CB 0.069 68.913 68.868 -0.041 0.000 0.948 28 T HN 0.552 nan 8.240 nan 0.000 0.506 29 R N 0.227 120.722 120.500 -0.009 0.000 3.951 29 R HA -0.090 4.217 4.340 -0.055 0.000 0.352 29 R C -0.830 175.441 176.300 -0.048 0.000 1.178 29 R CA 0.717 56.807 56.100 -0.016 0.000 0.949 29 R CB -1.279 28.999 30.300 -0.037 0.000 1.452 29 R HN 0.347 nan 8.270 nan 0.000 0.540 30 K N 1.166 121.520 120.400 -0.077 0.000 2.156 30 K HA 0.271 4.558 4.320 -0.055 0.000 0.271 30 K C -0.237 176.448 176.600 0.141 0.000 0.995 30 K CA -0.695 55.494 56.287 -0.163 0.000 0.890 30 K CB 1.156 33.207 32.500 -0.747 0.000 1.073 30 K HN 0.088 nan 8.250 nan 0.000 0.454 31 N N 1.506 120.341 118.700 0.226 0.000 2.419 31 N HA 0.138 4.845 4.740 -0.055 0.000 0.264 31 N C -0.924 174.811 175.510 0.374 0.000 1.031 31 N CA -0.317 52.944 53.050 0.353 0.000 0.951 31 N CB 0.423 39.155 38.487 0.408 0.000 1.101 31 N HN 0.363 nan 8.380 nan 0.000 0.488 32 Y N 3.085 123.565 120.300 0.301 0.000 2.570 32 Y HA 0.208 4.729 4.550 -0.048 0.000 0.336 32 Y C -0.126 175.747 175.900 -0.046 0.000 1.284 32 Y CA -0.296 57.936 58.100 0.221 0.000 1.761 32 Y CB 0.171 38.806 38.460 0.292 0.000 1.724 32 Y HN 0.281 nan 8.280 nan 0.000 0.455 33 L N 2.182 123.349 121.223 -0.094 0.000 2.470 33 L HA 0.834 5.141 4.340 -0.055 0.000 0.268 33 L C -1.336 175.356 176.870 -0.297 0.000 0.964 33 L CA -0.414 54.203 54.840 -0.371 0.000 0.839 33 L CB 1.517 43.001 42.059 -0.959 0.000 1.276 33 L HN 0.347 nan 8.230 nan 0.000 0.403 34 A N 4.152 126.793 122.820 -0.299 0.000 2.423 34 A HA 0.838 5.125 4.320 -0.055 0.000 0.304 34 A C -2.154 175.247 177.584 -0.305 0.000 1.104 34 A CA -0.511 51.387 52.037 -0.232 0.000 0.757 34 A CB 1.207 20.080 19.000 -0.213 0.000 1.313 34 A HN 0.719 nan 8.150 nan 0.000 0.423 35 W N -0.028 121.144 121.300 -0.213 0.000 2.632 35 W HA 0.671 5.296 4.660 -0.058 0.000 0.328 35 W C -1.188 175.179 176.519 -0.253 0.000 1.044 35 W CA 0.121 57.437 57.345 -0.049 0.000 1.225 35 W CB 1.449 30.930 29.460 0.036 0.000 1.396 35 W HN 0.588 nan 8.180 nan 0.000 0.499 36 Y N 1.153 121.718 120.300 0.441 0.000 2.446 36 Y HA 0.354 4.864 4.550 -0.067 0.000 0.345 36 Y C -0.033 176.029 175.900 0.270 0.000 0.984 36 Y CA -1.358 56.928 58.100 0.310 0.000 1.058 36 Y CB 2.049 40.685 38.460 0.294 0.000 1.220 36 Y HN 0.291 nan 8.280 nan 0.000 0.455 37 Q N 2.827 122.755 119.800 0.214 0.000 2.307 37 Q HA 0.339 4.647 4.340 -0.055 0.000 0.262 37 Q C -1.347 174.635 176.000 -0.030 0.000 0.961 37 Q CA -0.813 54.939 55.803 -0.084 0.000 0.882 37 Q CB 1.504 30.141 28.738 -0.169 0.000 1.264 37 Q HN 0.787 nan 8.270 nan 0.000 0.446 38 Q N 4.140 123.888 119.800 -0.087 0.000 2.394 38 Q HA 0.305 4.612 4.340 -0.055 0.000 0.261 38 Q C -1.292 174.667 176.000 -0.069 0.000 1.023 38 Q CA -0.465 55.332 55.803 -0.010 0.000 0.720 38 Q CB 1.108 29.919 28.738 0.121 0.000 1.241 38 Q HN 0.492 nan 8.270 nan 0.000 0.483 39 K N 3.532 123.896 120.400 -0.060 0.000 2.202 39 K HA 0.319 4.606 4.320 -0.055 0.000 0.264 39 K C -2.409 174.182 176.600 -0.015 0.000 1.010 39 K CA -1.770 54.491 56.287 -0.043 0.000 0.940 39 K CB 0.479 32.962 32.500 -0.028 0.000 0.983 39 K HN 0.414 nan 8.250 nan 0.000 0.475 40 P HA -0.081 nan 4.420 nan 0.000 0.260 40 P C 0.428 177.731 177.300 0.005 0.000 1.185 40 P CA 0.983 64.089 63.100 0.009 0.000 0.763 40 P CB 0.305 32.013 31.700 0.014 0.000 0.776 41 G N 1.939 110.743 108.800 0.007 0.000 2.184 41 G HA2 -0.253 3.674 3.960 -0.055 0.000 0.264 41 G HA3 -0.253 3.674 3.960 -0.055 0.000 0.264 41 G C 0.102 174.998 174.900 -0.006 0.000 0.975 41 G CA -0.135 44.966 45.100 0.001 0.000 0.642 41 G HN 0.570 nan 8.290 nan 0.000 0.536 42 Q N -0.110 119.685 119.800 -0.008 0.000 2.252 42 Q HA 0.680 4.987 4.340 -0.055 0.000 0.256 42 Q C 0.031 176.020 176.000 -0.018 0.000 1.020 42 Q CA -0.546 55.250 55.803 -0.012 0.000 0.913 42 Q CB 1.417 30.148 28.738 -0.011 0.000 1.286 42 Q HN 0.220 nan 8.270 nan 0.000 0.480 43 S N 1.482 117.169 115.700 -0.021 0.000 2.617 43 S HA 0.318 4.755 4.470 -0.055 0.000 0.269 43 S C -2.258 172.331 174.600 -0.018 0.000 1.292 43 S CA -0.977 57.203 58.200 -0.033 0.000 1.010 43 S CB 0.264 63.445 63.200 -0.031 0.000 0.944 43 S HN 0.343 nan 8.310 nan 0.000 0.536 44 P HA 0.189 nan 4.420 nan 0.000 0.269 44 P C -0.740 176.617 177.300 0.096 0.000 1.209 44 P CA -0.131 62.982 63.100 0.022 0.000 0.776 44 P CB 0.365 32.015 31.700 -0.084 0.000 0.876 45 K N 2.771 123.265 120.400 0.156 0.000 2.397 45 K HA 0.399 4.686 4.320 -0.055 0.000 0.253 45 K C -1.029 175.690 176.600 0.198 0.000 0.932 45 K CA -1.041 55.331 56.287 0.141 0.000 0.795 45 K CB 1.031 33.556 32.500 0.042 0.000 1.159 45 K HN 0.243 nan 8.250 nan 0.000 0.424 46 L N 5.906 127.224 121.223 0.160 0.000 2.410 46 L HA 0.117 4.424 4.340 -0.055 0.000 0.273 46 L C 0.003 176.824 176.870 -0.082 0.000 1.144 46 L CA 0.529 55.333 54.840 -0.060 0.000 0.863 46 L CB 0.314 42.366 42.059 -0.012 0.000 1.140 46 L HN 0.881 nan 8.230 nan 0.000 0.463 47 L N 4.992 126.134 121.223 -0.136 0.000 2.356 47 L HA 0.297 4.605 4.340 -0.055 0.000 0.193 47 L C 0.093 176.928 176.870 -0.060 0.000 1.087 47 L CA 0.142 54.923 54.840 -0.100 0.000 0.817 47 L CB 0.201 42.212 42.059 -0.081 0.000 1.035 47 L HN 0.470 nan 8.230 nan 0.000 0.482 48 I N -0.726 119.824 120.570 -0.032 0.000 2.686 48 I HA 0.302 4.439 4.170 -0.055 0.000 0.295 48 I C -1.070 175.028 176.117 -0.031 0.000 1.114 48 I CA -0.583 60.690 61.300 -0.045 0.000 1.038 48 I CB 1.901 39.954 38.000 0.089 0.000 1.238 48 I HN 0.041 nan 8.210 nan 0.000 0.420 49 Y N 0.190 120.440 120.300 -0.083 0.000 2.638 49 Y HA 0.579 5.141 4.550 0.020 0.000 0.339 49 Y C -0.519 175.353 175.900 -0.047 0.000 1.084 49 Y CA -2.017 55.957 58.100 -0.211 0.000 1.068 49 Y CB 0.470 38.678 38.460 -0.421 0.000 1.294 49 Y HN 0.670 nan 8.280 nan 0.000 0.480 50 W N 1.000 122.350 121.300 0.083 0.000 5.271 50 W HA -0.189 4.426 4.660 -0.076 0.000 0.364 50 W C 1.193 177.701 176.519 -0.018 0.000 1.342 50 W CA 1.231 58.565 57.345 -0.019 0.000 0.899 50 W CB -1.537 27.924 29.460 0.001 0.000 2.450 50 W HN 1.318 nan 8.180 nan 0.000 1.508 51 A N -2.416 120.499 122.820 0.158 0.000 3.275 51 A HA -0.466 3.821 4.320 -0.055 0.000 0.241 51 A C 1.588 179.300 177.584 0.213 0.000 0.607 51 A CA 3.060 55.211 52.037 0.190 0.000 1.181 51 A CB -2.070 17.122 19.000 0.320 0.000 1.304 51 A HN 1.382 nan 8.150 nan 0.000 0.682 52 S N -2.650 113.128 115.700 0.130 0.000 2.728 52 S HA 0.391 4.828 4.470 -0.055 0.000 0.257 52 S C 0.323 174.899 174.600 -0.040 0.000 1.060 52 S CA 0.983 59.222 58.200 0.065 0.000 1.126 52 S CB 0.092 63.339 63.200 0.079 0.000 1.099 52 S HN 0.958 nan 8.310 nan 0.000 0.617 53 T N 3.362 117.827 114.554 -0.149 0.000 2.749 53 T HA 0.368 4.685 4.350 -0.055 0.000 0.295 53 T C -0.175 174.220 174.700 -0.509 0.000 0.936 53 T CA -0.274 61.622 62.100 -0.339 0.000 1.060 53 T CB 0.827 69.416 68.868 -0.463 0.000 0.904 53 T HN 0.253 nan 8.240 nan 0.000 0.500 54 R N 2.348 122.692 120.500 -0.260 0.000 2.389 54 R HA 0.145 4.452 4.340 -0.055 0.000 0.295 54 R C 0.486 176.715 176.300 -0.119 0.000 1.075 54 R CA -0.514 55.492 56.100 -0.156 0.000 1.005 54 R CB 0.522 30.792 30.300 -0.049 0.000 0.987 54 R HN 0.616 nan 8.270 nan 0.000 0.452 55 E N 2.101 122.293 120.200 -0.013 0.000 2.415 55 E HA -0.052 4.265 4.350 -0.055 0.000 0.262 55 E C -0.737 175.916 176.600 0.088 0.000 1.038 55 E CA 0.279 56.781 56.400 0.170 0.000 0.921 55 E CB 0.851 30.638 29.700 0.145 0.000 0.950 55 E HN 0.376 nan 8.360 nan 0.000 0.438 56 S N 2.607 118.372 115.700 0.109 0.000 2.546 56 S HA 0.372 4.810 4.470 -0.055 0.000 0.290 56 S C 0.975 175.601 174.600 0.043 0.000 1.290 56 S CA 0.982 59.222 58.200 0.067 0.000 1.069 56 S CB -0.302 62.937 63.200 0.066 0.000 0.846 56 S HN 0.984 nan 8.310 nan 0.000 0.495 57 G N 2.839 111.659 108.800 0.033 0.000 2.213 57 G HA2 -0.215 3.712 3.960 -0.055 0.000 0.236 57 G HA3 -0.215 3.712 3.960 -0.055 0.000 0.236 57 G C 0.009 174.921 174.900 0.019 0.000 0.991 57 G CA -0.023 45.092 45.100 0.024 0.000 0.629 57 G HN 0.874 nan 8.290 nan 0.000 0.517 58 V N 2.964 122.886 119.914 0.013 0.000 2.461 58 V HA 0.469 4.556 4.120 -0.055 0.000 0.275 58 V C -1.335 174.802 176.094 0.072 0.000 1.047 58 V CA -1.335 60.964 62.300 -0.002 0.000 0.955 58 V CB 1.295 33.083 31.823 -0.060 0.000 0.988 58 V HN 0.161 nan 8.190 nan 0.000 0.471 59 P HA 0.125 nan 4.420 nan 0.000 0.269 59 P C 0.021 177.442 177.300 0.202 0.000 1.215 59 P CA -0.255 62.956 63.100 0.185 0.000 0.780 59 P CB 0.467 32.318 31.700 0.252 0.000 0.898 60 D N 1.678 122.138 120.400 0.099 0.000 2.363 60 D HA -0.089 4.518 4.640 -0.055 0.000 0.226 60 D C 1.325 177.632 176.300 0.012 0.000 1.020 60 D CA 0.364 54.399 54.000 0.059 0.000 0.892 60 D CB -0.520 40.294 40.800 0.023 0.000 0.900 60 D HN 0.483 nan 8.370 nan 0.000 0.531 61 R N 0.116 120.600 120.500 -0.027 0.000 2.237 61 R HA -0.007 4.300 4.340 -0.055 0.000 0.219 61 R C 0.025 176.137 176.300 -0.312 0.000 1.080 61 R CA 0.268 56.252 56.100 -0.193 0.000 0.995 61 R CB -0.642 29.488 30.300 -0.284 0.000 0.875 61 R HN 0.016 nan 8.270 nan 0.000 0.462 62 F N 1.991 121.895 119.950 -0.076 0.000 2.390 62 F HA 0.273 4.770 4.527 -0.051 0.000 0.361 62 F C -0.017 175.711 175.800 -0.120 0.000 1.124 62 F CA -0.143 57.790 58.000 -0.112 0.000 1.149 62 F CB 1.722 40.676 39.000 -0.077 0.000 1.160 62 F HN -0.169 nan 8.300 nan 0.000 0.501 63 T N 2.596 117.132 114.554 -0.030 0.000 2.812 63 T HA 0.588 4.905 4.350 -0.055 0.000 0.282 63 T C 0.091 174.731 174.700 -0.100 0.000 0.990 63 T CA -0.847 61.221 62.100 -0.053 0.000 0.960 63 T CB 1.517 70.346 68.868 -0.065 0.000 0.948 63 T HN 0.731 nan 8.240 nan 0.000 0.438 64 G N 1.775 110.544 108.800 -0.052 0.000 2.372 64 G HA2 0.640 4.567 3.960 -0.055 0.000 0.323 64 G HA3 0.640 4.567 3.960 -0.055 0.000 0.323 64 G C -0.422 174.527 174.900 0.081 0.000 1.152 64 G CA -0.552 44.540 45.100 -0.014 0.000 0.906 64 G HN 0.842 nan 8.290 nan 0.000 0.460 65 S N 0.323 116.111 115.700 0.147 0.000 2.720 65 S HA 0.971 5.408 4.470 -0.055 0.000 0.287 65 S C 0.053 174.813 174.600 0.266 0.000 1.168 65 S CA -0.107 58.190 58.200 0.162 0.000 0.832 65 S CB 1.707 64.949 63.200 0.071 0.000 1.166 65 S HN 2.508 nan 8.310 nan 0.000 0.493 66 G N -0.309 108.585 108.800 0.157 0.000 2.462 66 G HA2 0.411 4.338 3.960 -0.055 0.000 0.685 66 G HA3 0.411 4.338 3.960 -0.055 0.000 0.685 66 G C -0.562 174.309 174.900 -0.048 0.000 1.295 66 G CA -0.089 45.018 45.100 0.011 0.000 0.941 66 G HN 1.909 nan 8.290 nan 0.000 0.554 67 S N -1.491 113.953 115.700 -0.427 0.000 2.578 67 S HA 0.784 5.222 4.470 -0.055 0.000 0.272 67 S C 1.135 175.477 174.600 -0.431 0.000 1.145 67 S CA 1.293 59.341 58.200 -0.253 0.000 0.835 67 S CB 0.924 64.092 63.200 -0.054 0.000 1.104 67 S HN 3.013 nan 8.310 nan 0.000 0.458 68 G N 2.306 111.033 108.800 -0.121 0.000 3.729 68 G HA2 -0.371 3.556 3.960 -0.055 0.000 0.327 68 G HA3 -0.371 3.556 3.960 -0.055 0.000 0.327 68 G C 0.949 175.804 174.900 -0.075 0.000 1.293 68 G CA 1.793 46.846 45.100 -0.080 0.000 1.011 68 G HN 1.991 nan 8.290 nan 0.000 0.673 69 T N -2.525 111.894 114.554 -0.226 0.000 2.975 69 T HA 0.424 4.742 4.350 -0.055 0.000 0.261 69 T C 0.111 174.700 174.700 -0.185 0.000 0.984 69 T CA 0.934 62.985 62.100 -0.081 0.000 0.911 69 T CB 0.828 69.671 68.868 -0.042 0.000 1.127 69 T HN 0.507 nan 8.240 nan 0.000 0.514 70 D N 0.670 120.730 120.400 -0.567 0.000 2.505 70 D HA 0.593 5.200 4.640 -0.055 0.000 0.249 70 D C -1.452 174.446 176.300 -0.671 0.000 1.082 70 D CA -0.279 53.499 54.000 -0.370 0.000 0.839 70 D CB 1.999 42.684 40.800 -0.192 0.000 1.317 70 D HN 0.196 nan 8.370 nan 0.000 0.497 71 F N -0.094 119.944 119.950 0.147 0.000 2.613 71 F HA 0.407 4.907 4.527 -0.045 0.000 0.310 71 F C 0.148 176.152 175.800 0.341 0.000 1.085 71 F CA -0.609 57.536 58.000 0.242 0.000 0.945 71 F CB 2.504 41.668 39.000 0.272 0.000 1.298 71 F HN -0.068 nan 8.300 nan 0.000 0.455 72 T N 2.829 117.680 114.554 0.494 0.000 2.921 72 T HA 0.505 4.822 4.350 -0.055 0.000 0.297 72 T C -1.693 172.967 174.700 -0.065 0.000 1.013 72 T CA -0.443 61.793 62.100 0.227 0.000 0.990 72 T CB 1.713 70.632 68.868 0.083 0.000 1.023 72 T HN 0.441 nan 8.240 nan 0.000 0.447 73 L N 3.552 124.451 121.223 -0.540 0.000 2.287 73 L HA 0.694 5.001 4.340 -0.055 0.000 0.287 73 L C -0.378 176.205 176.870 -0.479 0.000 1.022 73 L CA 0.230 54.540 54.840 -0.883 0.000 0.814 73 L CB 1.175 42.166 42.059 -1.779 0.000 1.217 73 L HN 0.637 nan 8.230 nan 0.000 0.420 74 T N 6.447 120.801 114.554 -0.335 0.000 2.823 74 T HA 0.643 4.960 4.350 -0.055 0.000 0.279 74 T C -0.285 174.239 174.700 -0.293 0.000 0.998 74 T CA -0.153 61.793 62.100 -0.258 0.000 0.994 74 T CB 1.019 69.784 68.868 -0.172 0.000 0.960 74 T HN 0.435 nan 8.240 nan 0.000 0.448 75 I N 2.969 123.337 120.570 -0.337 0.000 2.410 75 I HA 0.354 4.491 4.170 -0.055 0.000 0.286 75 I C 0.475 176.394 176.117 -0.331 0.000 1.009 75 I CA -0.765 60.257 61.300 -0.463 0.000 1.111 75 I CB 1.712 39.356 38.000 -0.593 0.000 1.262 75 I HN 0.633 nan 8.210 nan 0.000 0.443 76 S N 2.681 118.202 115.700 -0.298 0.000 2.646 76 S HA 0.405 4.842 4.470 -0.055 0.000 0.276 76 S C 0.469 174.946 174.600 -0.205 0.000 1.222 76 S CA -0.667 57.411 58.200 -0.204 0.000 1.014 76 S CB 1.479 64.588 63.200 -0.151 0.000 0.991 76 S HN 0.643 nan 8.310 nan 0.000 0.533 77 S N -0.001 115.612 115.700 -0.145 0.000 3.378 77 S HA -0.114 4.323 4.470 -0.055 0.000 0.365 77 S C 0.328 174.842 174.600 -0.143 0.000 0.951 77 S CA 0.297 58.425 58.200 -0.120 0.000 1.274 77 S CB -1.973 61.169 63.200 -0.097 0.000 0.915 77 S HN 0.796 nan 8.310 nan 0.000 0.513 78 V N 1.595 121.417 119.914 -0.154 0.000 2.752 78 V HA -0.088 3.999 4.120 -0.055 0.000 0.306 78 V C 0.966 177.011 176.094 -0.082 0.000 1.099 78 V CA 0.896 63.110 62.300 -0.143 0.000 1.240 78 V CB 0.501 32.258 31.823 -0.110 0.000 0.887 78 V HN 0.614 nan 8.190 nan 0.000 0.499 79 Q N 2.443 122.212 119.800 -0.052 0.000 2.248 79 Q HA 0.595 4.902 4.340 -0.055 0.000 0.263 79 Q C 1.194 177.196 176.000 0.004 0.000 1.007 79 Q CA -0.206 55.586 55.803 -0.018 0.000 0.877 79 Q CB 1.663 30.403 28.738 0.004 0.000 1.315 79 Q HN 0.802 nan 8.270 nan 0.000 0.454 80 A N 1.422 124.237 122.820 -0.008 0.000 1.940 80 A HA -0.222 4.065 4.320 -0.055 0.000 0.219 80 A C 1.458 179.050 177.584 0.013 0.000 1.176 80 A CA 1.729 53.759 52.037 -0.011 0.000 0.631 80 A CB -0.384 18.596 19.000 -0.033 0.000 0.814 80 A HN 0.801 nan 8.150 nan 0.000 0.446 81 E N 0.533 120.751 120.200 0.030 0.000 2.472 81 E HA -0.154 4.163 4.350 -0.055 0.000 0.200 81 E C 0.211 176.870 176.600 0.098 0.000 1.046 81 E CA 0.983 57.413 56.400 0.050 0.000 0.871 81 E CB -0.509 29.222 29.700 0.052 0.000 0.806 81 E HN 0.565 nan 8.360 nan 0.000 0.533 82 D N 0.921 121.401 120.400 0.133 0.000 2.355 82 D HA 0.014 4.621 4.640 -0.055 0.000 0.218 82 D C 0.745 177.191 176.300 0.242 0.000 1.004 82 D CA -0.106 54.044 54.000 0.250 0.000 0.880 82 D CB -0.194 40.748 40.800 0.236 0.000 0.911 82 D HN 0.148 nan 8.370 nan 0.000 0.528 83 L N 0.993 122.295 121.223 0.132 0.000 2.667 83 L HA 0.221 4.528 4.340 -0.055 0.000 0.278 83 L C -0.174 176.736 176.870 0.067 0.000 1.217 83 L CA 0.366 55.268 54.840 0.103 0.000 0.935 83 L CB -0.179 41.905 42.059 0.041 0.000 1.193 83 L HN 0.050 nan 8.230 nan 0.000 0.493 84 A N 3.543 126.399 122.820 0.059 0.000 2.489 84 A HA 0.574 4.861 4.320 -0.055 0.000 0.293 84 A C -1.404 176.099 177.584 -0.135 0.000 1.004 84 A CA -0.410 51.557 52.037 -0.117 0.000 0.626 84 A CB 0.388 19.170 19.000 -0.364 0.000 1.345 84 A HN 0.510 nan 8.150 nan 0.000 0.447 85 V N 0.956 120.749 119.914 -0.201 0.000 2.439 85 V HA 0.463 4.550 4.120 -0.055 0.000 0.282 85 V C -1.063 174.797 176.094 -0.390 0.000 1.039 85 V CA -0.039 62.125 62.300 -0.225 0.000 0.913 85 V CB 0.662 32.343 31.823 -0.236 0.000 0.983 85 V HN 0.658 nan 8.190 nan 0.000 0.460 86 Y N 4.175 124.406 120.300 -0.115 0.000 2.331 86 Y HA 0.574 5.089 4.550 -0.058 0.000 0.338 86 Y C -0.382 175.556 175.900 0.062 0.000 0.976 86 Y CA -0.483 57.670 58.100 0.089 0.000 1.137 86 Y CB 1.200 39.780 38.460 0.199 0.000 1.172 86 Y HN 0.535 nan 8.280 nan 0.000 0.478 87 Y N 2.258 122.840 120.300 0.470 0.000 2.377 87 Y HA 0.496 5.013 4.550 -0.056 0.000 0.339 87 Y C 0.378 176.457 175.900 0.298 0.000 1.011 87 Y CA -1.257 57.065 58.100 0.370 0.000 1.093 87 Y CB 1.149 39.804 38.460 0.325 0.000 1.201 87 Y HN 0.705 nan 8.280 nan 0.000 0.455 88 c N 2.274 120.896 118.600 0.037 0.000 2.351 88 c HA 0.838 5.376 4.570 -0.055 0.000 0.359 88 c C -0.554 173.447 174.090 -0.149 0.000 1.193 88 c CA -1.044 54.980 56.329 -0.509 0.000 2.270 88 c CB 1.081 42.857 42.510 -1.223 0.000 2.369 88 c HN 0.938 nan 8.230 nan 0.000 0.553 89 K N 1.987 122.223 120.400 -0.273 0.000 2.565 89 K HA 0.349 4.636 4.320 -0.055 0.000 0.251 89 K C -1.095 175.319 176.600 -0.311 0.000 0.956 89 K CA -0.010 56.069 56.287 -0.347 0.000 0.809 89 K CB 1.759 33.922 32.500 -0.561 0.000 1.267 89 K HN 1.001 nan 8.250 nan 0.000 0.438 90 Q N 1.328 120.974 119.800 -0.258 0.000 2.259 90 Q HA 0.342 4.649 4.340 -0.055 0.000 0.246 90 Q C -0.195 175.736 176.000 -0.115 0.000 0.920 90 Q CA -0.141 55.576 55.803 -0.143 0.000 0.895 90 Q CB 1.610 30.311 28.738 -0.062 0.000 1.220 90 Q HN 0.487 nan 8.270 nan 0.000 0.439 91 S N 0.714 116.420 115.700 0.010 0.000 3.031 91 S HA 0.094 4.531 4.470 -0.055 0.000 0.253 91 S C 0.162 174.804 174.600 0.070 0.000 0.996 91 S CA -0.510 57.703 58.200 0.020 0.000 1.098 91 S CB -0.412 62.800 63.200 0.020 0.000 1.042 91 S HN 0.674 nan 8.310 nan 0.000 0.593 92 Y N 2.969 123.225 120.300 -0.072 0.000 2.263 92 Y HA 0.292 4.805 4.550 -0.061 0.000 0.292 92 Y C 0.637 176.396 175.900 -0.235 0.000 1.130 92 Y CA 1.008 58.940 58.100 -0.279 0.000 1.179 92 Y CB 0.055 38.438 38.460 -0.128 0.000 0.998 92 Y HN 0.542 nan 8.280 nan 0.000 0.532 93 N N 0.889 119.539 118.700 -0.084 0.000 2.609 93 N HA 0.304 5.011 4.740 -0.055 0.000 0.268 93 N C -0.857 174.606 175.510 -0.078 0.000 1.106 93 N CA -0.096 52.878 53.050 -0.128 0.000 0.823 93 N CB 0.478 38.954 38.487 -0.018 0.000 1.263 93 N HN 0.299 nan 8.380 nan 0.000 0.533 94 L N 0.265 121.428 121.223 -0.100 0.000 7.010 94 L HA -0.366 3.941 4.340 -0.055 0.000 0.053 94 L C -0.557 176.264 176.870 -0.083 0.000 1.604 94 L CA 0.978 55.772 54.840 -0.077 0.000 1.640 94 L CB -0.808 41.217 42.059 -0.057 0.000 2.749 94 L HN 0.603 nan 8.230 nan 0.000 1.088 95 R N -1.128 119.317 120.500 -0.093 0.000 2.604 95 R HA 0.702 5.009 4.340 -0.055 0.000 0.281 95 R C -1.430 174.771 176.300 -0.165 0.000 1.020 95 R CA -0.391 55.612 56.100 -0.162 0.000 0.899 95 R CB 2.209 32.381 30.300 -0.213 0.000 1.205 95 R HN 0.459 nan 8.270 nan 0.000 0.450 96 T N 2.309 116.724 114.554 -0.232 0.000 2.991 96 T HA 0.491 4.808 4.350 -0.055 0.000 0.303 96 T C -1.113 173.441 174.700 -0.243 0.000 1.015 96 T CA -0.580 61.432 62.100 -0.146 0.000 1.007 96 T CB 0.709 69.543 68.868 -0.057 0.000 1.034 96 T HN 0.194 nan 8.240 nan 0.000 0.446 97 F N 1.583 121.497 119.950 -0.061 0.000 2.385 97 F HA 0.610 5.108 4.527 -0.047 0.000 0.336 97 F C 1.397 177.206 175.800 0.015 0.000 1.100 97 F CA -0.181 57.788 58.000 -0.052 0.000 1.116 97 F CB 0.970 39.887 39.000 -0.138 0.000 1.166 97 F HN 0.712 nan 8.300 nan 0.000 0.511 98 G N 0.664 109.613 108.800 0.249 0.000 2.653 98 G HA2 0.354 4.281 3.960 -0.055 0.000 0.265 98 G HA3 0.354 4.281 3.960 -0.055 0.000 0.265 98 G C 0.992 176.079 174.900 0.312 0.000 1.237 98 G CA -0.230 44.996 45.100 0.210 0.000 0.946 98 G HN 0.902 nan 8.290 nan 0.000 0.522 99 G N -1.667 107.269 108.800 0.227 0.000 2.813 99 G HA2 0.492 4.419 3.960 -0.055 0.000 0.209 99 G HA3 0.492 4.419 3.960 -0.055 0.000 0.209 99 G C 0.936 175.957 174.900 0.201 0.000 1.150 99 G CA 0.921 46.153 45.100 0.221 0.000 0.785 99 G HN 1.962 nan 8.290 nan 0.000 0.535 100 G N -1.626 107.241 108.800 0.113 0.000 2.690 100 G HA2 0.130 4.058 3.960 -0.055 0.000 0.686 100 G HA3 0.130 4.058 3.960 -0.055 0.000 0.686 100 G C -0.622 174.239 174.900 -0.065 0.000 1.277 100 G CA -0.369 44.583 45.100 -0.248 0.000 0.799 100 G HN 0.572 nan 8.290 nan 0.000 0.613 101 T N 1.404 115.940 114.554 -0.031 0.000 2.840 101 T HA 0.507 4.824 4.350 -0.055 0.000 0.287 101 T C 0.234 174.983 174.700 0.083 0.000 0.991 101 T CA -0.556 61.589 62.100 0.075 0.000 0.964 101 T CB 1.488 70.452 68.868 0.160 0.000 0.954 101 T HN 0.715 nan 8.240 nan 0.000 0.438 102 K N 3.959 124.395 120.400 0.060 0.000 2.284 102 K HA 0.401 4.688 4.320 -0.055 0.000 0.287 102 K C -0.663 176.010 176.600 0.121 0.000 1.081 102 K CA -0.701 55.630 56.287 0.074 0.000 0.910 102 K CB 0.299 32.829 32.500 0.050 0.000 1.088 102 K HN 0.351 nan 8.250 nan 0.000 0.478 103 L N 4.537 125.870 121.223 0.184 0.000 2.264 103 L HA 0.323 4.630 4.340 -0.055 0.000 0.289 103 L C -0.810 176.148 176.870 0.147 0.000 1.044 103 L CA 0.353 55.300 54.840 0.178 0.000 0.807 103 L CB 1.026 43.244 42.059 0.264 0.000 1.192 103 L HN 0.696 nan 8.230 nan 0.000 0.425 104 E N 4.448 124.722 120.200 0.124 0.000 2.299 104 E HA 0.613 4.930 4.350 -0.055 0.000 0.260 104 E C -1.412 175.253 176.600 0.109 0.000 0.944 104 E CA -0.989 55.489 56.400 0.131 0.000 0.815 104 E CB 2.113 31.922 29.700 0.182 0.000 1.252 104 E HN 0.495 nan 8.360 nan 0.000 0.418 105 L N 1.289 122.572 121.223 0.102 0.000 2.362 105 L HA 0.458 4.765 4.340 -0.055 0.000 0.275 105 L C -0.391 176.510 176.870 0.051 0.000 0.998 105 L CA -0.785 54.083 54.840 0.047 0.000 0.820 105 L CB 1.498 43.552 42.059 -0.009 0.000 1.270 105 L HN 0.204 nan 8.230 nan 0.000 0.415 106 K N 2.970 123.383 120.400 0.022 0.000 2.249 106 K HA 0.535 4.822 4.320 -0.055 0.000 0.280 106 K C -0.429 176.022 176.600 -0.248 0.000 1.033 106 K CA -0.376 55.894 56.287 -0.027 0.000 0.946 106 K CB 1.029 33.562 32.500 0.056 0.000 1.005 106 K HN 0.583 nan 8.250 nan 0.000 0.469 107 R N 0.878 121.010 120.500 -0.614 0.000 2.885 107 R HA 0.692 4.999 4.340 -0.055 0.000 0.260 107 R C -1.140 174.915 176.300 -0.409 0.000 1.107 107 R CA -1.161 54.646 56.100 -0.489 0.000 0.978 107 R CB 0.764 30.760 30.300 -0.507 0.000 1.227 107 R HN 0.474 nan 8.270 nan 0.000 0.473 108 A N 1.032 123.739 122.820 -0.187 0.000 2.466 108 A HA 0.170 4.457 4.320 -0.055 0.000 0.238 108 A C -0.569 177.056 177.584 0.069 0.000 1.074 108 A CA -0.136 51.880 52.037 -0.034 0.000 0.774 108 A CB -0.199 18.797 19.000 -0.006 0.000 1.015 108 A HN 0.686 nan 8.150 nan 0.000 0.498 109 D N 0.204 120.724 120.400 0.199 0.000 2.449 109 D HA 0.437 5.045 4.640 -0.055 0.000 0.236 109 D C 0.128 176.592 176.300 0.275 0.000 1.149 109 D CA 1.607 55.807 54.000 0.334 0.000 0.878 109 D CB 0.758 41.715 40.800 0.261 0.000 1.198 109 D HN 0.801 nan 8.370 nan 0.000 0.446 110 A N 0.697 123.736 122.820 0.364 0.000 2.459 110 A HA 0.666 4.953 4.320 -0.055 0.000 0.296 110 A C -0.566 177.157 177.584 0.232 0.000 1.039 110 A CA -0.674 51.513 52.037 0.249 0.000 0.698 110 A CB 1.404 20.521 19.000 0.195 0.000 1.261 110 A HN 0.553 nan 8.150 nan 0.000 0.405 111 A N 3.776 126.686 122.820 0.151 0.000 2.425 111 A HA 0.682 4.969 4.320 -0.055 0.000 0.249 111 A C -2.183 175.425 177.584 0.040 0.000 1.084 111 A CA -1.132 50.948 52.037 0.072 0.000 0.781 111 A CB -0.417 18.630 19.000 0.078 0.000 1.019 111 A HN 0.587 nan 8.150 nan 0.000 0.490 112 P HA 0.185 nan 4.420 nan 0.000 0.271 112 P C -0.440 176.888 177.300 0.048 0.000 1.218 112 P CA 0.077 63.204 63.100 0.046 0.000 0.780 112 P CB 0.611 32.214 31.700 -0.161 0.000 0.901 113 T N 1.992 116.603 114.554 0.094 0.000 2.743 113 T HA 0.311 4.628 4.350 -0.055 0.000 0.292 113 T C -0.001 174.748 174.700 0.083 0.000 0.972 113 T CA -0.296 61.847 62.100 0.072 0.000 0.967 113 T CB 0.257 69.172 68.868 0.079 0.000 0.926 113 T HN 0.070 nan 8.240 nan 0.000 0.459 114 V N 3.865 123.804 119.914 0.041 0.000 2.398 114 V HA 0.566 4.654 4.120 -0.055 0.000 0.286 114 V C 0.042 176.147 176.094 0.019 0.000 1.026 114 V CA -0.627 61.689 62.300 0.027 0.000 0.868 114 V CB 1.688 33.486 31.823 -0.040 0.000 0.982 114 V HN 0.917 nan 8.190 nan 0.000 0.443 115 S N 5.150 120.883 115.700 0.056 0.000 2.538 115 S HA 0.702 5.139 4.470 -0.055 0.000 0.288 115 S C -0.606 173.869 174.600 -0.209 0.000 1.108 115 S CA -0.425 57.727 58.200 -0.081 0.000 0.971 115 S CB 2.018 65.265 63.200 0.077 0.000 1.041 115 S HN 0.669 nan 8.310 nan 0.000 0.483 116 I N 2.445 122.763 120.570 -0.420 0.000 2.562 116 I HA 0.690 4.827 4.170 -0.055 0.000 0.301 116 I C -1.879 173.855 176.117 -0.637 0.000 1.003 116 I CA -1.115 60.025 61.300 -0.266 0.000 1.127 116 I CB 1.078 39.093 38.000 0.024 0.000 1.304 116 I HN 0.586 nan 8.210 nan 0.000 0.446 117 F N 6.248 126.205 119.950 0.011 0.000 2.562 117 F HA 0.509 5.003 4.527 -0.055 0.000 0.319 117 F C -2.351 173.331 175.800 -0.197 0.000 1.154 117 F CA -1.960 55.971 58.000 -0.117 0.000 0.931 117 F CB 1.354 40.283 39.000 -0.117 0.000 1.198 117 F HN 0.242 nan 8.300 nan 0.000 0.444 118 P HA 0.241 nan 4.420 nan 0.000 0.273 118 P C -2.588 174.564 177.300 -0.246 0.000 1.250 118 P CA -1.241 61.532 63.100 -0.545 0.000 0.793 118 P CB -0.022 31.143 31.700 -0.891 0.000 1.011 119 P HA 0.081 nan 4.420 nan 0.000 0.272 119 P C -0.298 176.899 177.300 -0.171 0.000 1.223 119 P CA -0.056 62.878 63.100 -0.276 0.000 0.784 119 P CB 0.146 31.561 31.700 -0.474 0.000 0.923 120 S N -0.017 115.608 115.700 -0.125 0.000 2.601 120 S HA 0.152 4.590 4.470 -0.055 0.000 0.271 120 S C 1.409 175.972 174.600 -0.062 0.000 1.305 120 S CA 0.086 58.239 58.200 -0.079 0.000 1.022 120 S CB 0.575 63.736 63.200 -0.065 0.000 0.940 120 S HN 0.500 nan 8.310 nan 0.000 0.525 121 S N 0.816 116.494 115.700 -0.036 0.000 2.423 121 S HA -0.173 4.264 4.470 -0.055 0.000 0.231 121 S C 1.604 176.191 174.600 -0.021 0.000 1.014 121 S CA 0.869 59.059 58.200 -0.018 0.000 0.965 121 S CB -0.723 62.474 63.200 -0.005 0.000 0.785 121 S HN 0.877 nan 8.310 nan 0.000 0.495 122 E N 1.482 121.665 120.200 -0.027 0.000 2.150 122 E HA -0.226 4.091 4.350 -0.055 0.000 0.193 122 E C 2.143 178.723 176.600 -0.033 0.000 0.985 122 E CA 1.103 57.487 56.400 -0.026 0.000 0.814 122 E CB -0.566 29.118 29.700 -0.025 0.000 0.752 122 E HN 0.790 nan 8.360 nan 0.000 0.466 123 Q N 0.898 120.669 119.800 -0.049 0.000 2.049 123 Q HA -0.042 4.265 4.340 -0.055 0.000 0.198 123 Q C 2.552 178.522 176.000 -0.051 0.000 0.971 123 Q CA 0.708 56.476 55.803 -0.058 0.000 0.833 123 Q CB -0.016 28.670 28.738 -0.086 0.000 0.896 123 Q HN 0.286 nan 8.270 nan 0.000 0.434 124 L N 0.165 121.358 121.223 -0.050 0.000 2.043 124 L HA -0.213 4.094 4.340 -0.055 0.000 0.212 124 L C 2.618 179.485 176.870 -0.004 0.000 1.075 124 L CA 1.637 56.464 54.840 -0.023 0.000 0.752 124 L CB -0.642 41.419 42.059 0.004 0.000 0.891 124 L HN 0.326 nan 8.230 nan 0.000 0.432 125 T N -1.422 113.128 114.554 -0.007 0.000 2.946 125 T HA -0.133 4.184 4.350 -0.055 0.000 0.271 125 T C 1.737 176.434 174.700 -0.005 0.000 1.104 125 T CA 1.405 63.504 62.100 -0.002 0.000 1.114 125 T CB -0.115 68.750 68.868 -0.005 0.000 0.867 125 T HN 0.525 nan 8.240 nan 0.000 0.513 126 S N -1.162 114.531 115.700 -0.011 0.000 2.539 126 S HA 0.458 4.895 4.470 -0.055 0.000 0.221 126 S C 1.537 176.131 174.600 -0.010 0.000 0.987 126 S CA 0.644 58.837 58.200 -0.012 0.000 0.929 126 S CB 0.289 63.478 63.200 -0.018 0.000 0.832 126 S HN 0.734 nan 8.310 nan 0.000 0.492 127 G N -0.284 108.513 108.800 -0.006 0.000 2.176 127 G HA2 -0.028 3.899 3.960 -0.055 0.000 0.232 127 G HA3 -0.028 3.899 3.960 -0.055 0.000 0.232 127 G C 0.341 175.237 174.900 -0.006 0.000 0.986 127 G CA -0.269 44.831 45.100 0.000 0.000 0.643 127 G HN 1.166 nan 8.290 nan 0.000 0.522 128 G N -0.863 107.921 108.800 -0.026 0.000 2.511 128 G HA2 0.884 4.812 3.960 -0.055 0.000 0.318 128 G HA3 0.884 4.812 3.960 -0.055 0.000 0.318 128 G C -0.443 174.401 174.900 -0.093 0.000 1.210 128 G CA -0.105 44.966 45.100 -0.048 0.000 0.969 128 G HN 1.661 nan 8.290 nan 0.000 0.484 129 A N 0.602 123.339 122.820 -0.139 0.000 2.599 129 A HA 0.686 4.973 4.320 -0.055 0.000 0.281 129 A C -0.303 177.104 177.584 -0.296 0.000 1.137 129 A CA -0.457 51.410 52.037 -0.284 0.000 0.767 129 A CB 1.050 19.801 19.000 -0.414 0.000 1.266 129 A HN 0.713 nan 8.150 nan 0.000 0.420 130 S N 0.931 116.469 115.700 -0.269 0.000 2.462 130 S HA 0.605 5.042 4.470 -0.055 0.000 0.294 130 S C -0.071 174.377 174.600 -0.252 0.000 1.144 130 S CA -0.510 57.545 58.200 -0.241 0.000 1.088 130 S CB 1.476 64.573 63.200 -0.170 0.000 1.009 130 S HN 0.638 nan 8.310 nan 0.000 0.484 131 V N 3.782 123.545 119.914 -0.252 0.000 2.417 131 V HA 0.496 4.583 4.120 -0.055 0.000 0.291 131 V C -0.202 175.893 176.094 0.002 0.000 1.024 131 V CA -0.665 61.577 62.300 -0.097 0.000 0.861 131 V CB 1.491 33.285 31.823 -0.048 0.000 0.985 131 V HN 0.660 nan 8.190 nan 0.000 0.436 132 V N 3.482 123.474 119.914 0.131 0.000 2.581 132 V HA 0.483 4.570 4.120 -0.055 0.000 0.303 132 V C -0.313 175.895 176.094 0.190 0.000 1.041 132 V CA -0.483 61.865 62.300 0.081 0.000 0.907 132 V CB 1.932 33.624 31.823 -0.219 0.000 0.994 132 V HN 1.004 nan 8.190 nan 0.000 0.442 133 c N 5.733 124.394 118.600 0.102 0.000 2.346 133 c HA 0.706 5.243 4.570 -0.055 0.000 0.326 133 c C -0.763 173.281 174.090 -0.077 0.000 1.224 133 c CA -0.726 55.604 56.329 0.002 0.000 1.408 133 c CB -0.281 42.168 42.510 -0.103 0.000 2.089 133 c HN 0.661 nan 8.230 nan 0.000 0.456 134 F N 5.775 125.851 119.950 0.210 0.000 2.404 134 F HA 0.690 5.184 4.527 -0.055 0.000 0.339 134 F C -0.009 175.842 175.800 0.084 0.000 1.105 134 F CA -0.916 57.171 58.000 0.146 0.000 1.087 134 F CB 1.180 40.302 39.000 0.203 0.000 1.143 134 F HN 0.263 nan 8.300 nan 0.000 0.491 135 L N 4.431 125.821 121.223 0.280 0.000 2.377 135 L HA 0.434 4.741 4.340 -0.055 0.000 0.270 135 L C -0.675 176.401 176.870 0.343 0.000 0.991 135 L CA -0.439 54.517 54.840 0.193 0.000 0.851 135 L CB 0.836 42.903 42.059 0.013 0.000 1.218 135 L HN 0.406 nan 8.230 nan 0.000 0.420 136 N N 1.932 120.796 118.700 0.274 0.000 2.361 136 N HA 0.400 5.107 4.740 -0.055 0.000 0.302 136 N C -0.297 175.334 175.510 0.202 0.000 1.074 136 N CA -0.804 52.373 53.050 0.212 0.000 0.850 136 N CB 1.319 39.866 38.487 0.100 0.000 1.228 136 N HN 0.442 nan 8.380 nan 0.000 0.491 137 N N -0.212 118.532 118.700 0.074 0.000 2.727 137 N HA -0.203 4.504 4.740 -0.055 0.000 0.251 137 N C -1.267 174.300 175.510 0.096 0.000 1.040 137 N CA 0.605 53.663 53.050 0.014 0.000 0.712 137 N CB -1.531 36.972 38.487 0.027 0.000 0.912 137 N HN 0.473 nan 8.380 nan 0.000 0.545 138 F N -1.859 118.144 119.950 0.088 0.000 2.509 138 F HA 0.846 5.340 4.527 -0.054 0.000 0.334 138 F C -0.113 175.861 175.800 0.291 0.000 1.060 138 F CA -1.382 56.649 58.000 0.052 0.000 0.997 138 F CB 1.103 39.969 39.000 -0.223 0.000 1.271 138 F HN 0.024 nan 8.300 nan 0.000 0.488 139 Y N 1.645 122.187 120.300 0.403 0.000 2.480 139 Y HA 0.481 4.998 4.550 -0.055 0.000 0.329 139 Y C -2.989 173.236 175.900 0.542 0.000 1.127 139 Y CA -2.360 56.010 58.100 0.449 0.000 1.037 139 Y CB 2.336 40.947 38.460 0.251 0.000 1.320 139 Y HN 0.506 nan 8.280 nan 0.000 0.446 140 P HA 0.134 nan 4.420 nan 0.000 0.279 140 P C 0.082 177.381 177.300 -0.002 0.000 1.282 140 P CA -0.209 62.513 63.100 -0.630 0.000 0.788 140 P CB 1.207 32.624 31.700 -0.471 0.000 1.139 141 K N -0.115 120.076 120.400 -0.349 0.000 2.152 141 K HA -0.045 4.242 4.320 -0.055 0.000 0.206 141 K C 0.858 177.523 176.600 0.109 0.000 1.048 141 K CA 0.903 56.981 56.287 -0.348 0.000 0.933 141 K CB -0.978 30.982 32.500 -0.900 0.000 0.721 141 K HN 0.384 nan 8.250 nan 0.000 0.447 142 S N 0.603 116.299 115.700 -0.007 0.000 2.498 142 S HA 0.295 4.733 4.470 -0.055 0.000 0.281 142 S C -0.090 174.569 174.600 0.099 0.000 1.265 142 S CA -0.277 57.924 58.200 0.002 0.000 1.071 142 S CB -0.228 62.926 63.200 -0.077 0.000 0.894 142 S HN 0.248 nan 8.310 nan 0.000 0.491 143 I N 3.204 123.844 120.570 0.117 0.000 2.947 143 I HA 0.654 4.791 4.170 -0.055 0.000 0.301 143 I C -1.528 174.647 176.117 0.097 0.000 1.453 143 I CA -0.556 60.791 61.300 0.078 0.000 0.984 143 I CB 1.896 39.827 38.000 -0.115 0.000 1.333 143 I HN 0.698 nan 8.210 nan 0.000 0.475 144 A N 5.590 128.431 122.820 0.036 0.000 2.374 144 A HA 0.778 5.065 4.320 -0.055 0.000 0.305 144 A C -1.746 175.829 177.584 -0.015 0.000 1.053 144 A CA -0.469 51.597 52.037 0.048 0.000 0.726 144 A CB 1.718 20.739 19.000 0.034 0.000 1.229 144 A HN 0.363 nan 8.150 nan 0.000 0.431 145 V N 2.808 122.713 119.914 -0.014 0.000 2.417 145 V HA 0.418 4.505 4.120 -0.055 0.000 0.291 145 V C -0.002 176.042 176.094 -0.085 0.000 1.024 145 V CA -0.500 61.735 62.300 -0.109 0.000 0.861 145 V CB 1.502 33.228 31.823 -0.161 0.000 0.985 145 V HN 0.866 nan 8.190 nan 0.000 0.436 146 K N 3.452 123.764 120.400 -0.146 0.000 2.221 146 K HA 0.477 4.764 4.320 -0.055 0.000 0.258 146 K C -1.456 175.036 176.600 -0.180 0.000 0.944 146 K CA -0.473 55.770 56.287 -0.074 0.000 0.823 146 K CB 2.070 34.547 32.500 -0.038 0.000 1.113 146 K HN 0.573 nan 8.250 nan 0.000 0.431 147 W N 2.170 123.461 121.300 -0.015 0.000 2.469 147 W HA 0.361 4.988 4.660 -0.055 0.000 0.320 147 W C -0.059 176.436 176.519 -0.040 0.000 1.086 147 W CA -0.468 56.867 57.345 -0.016 0.000 1.211 147 W CB 1.259 30.721 29.460 0.003 0.000 1.298 147 W HN 0.173 nan 8.180 nan 0.000 0.525 148 K N 3.916 124.422 120.400 0.176 0.000 2.426 148 K HA 0.522 4.809 4.320 -0.055 0.000 0.254 148 K C -1.057 175.518 176.600 -0.041 0.000 0.936 148 K CA -0.780 55.529 56.287 0.035 0.000 0.801 148 K CB 1.952 34.434 32.500 -0.030 0.000 1.139 148 K HN 0.352 nan 8.250 nan 0.000 0.424 149 I N 3.260 123.736 120.570 -0.156 0.000 2.354 149 I HA 0.094 4.231 4.170 -0.055 0.000 0.286 149 I C -0.483 175.397 176.117 -0.396 0.000 1.007 149 I CA -0.312 60.749 61.300 -0.399 0.000 1.167 149 I CB 1.229 38.947 38.000 -0.470 0.000 1.320 149 I HN 0.670 nan 8.210 nan 0.000 0.458 150 D N 5.673 125.851 120.400 -0.369 0.000 2.708 150 D HA -0.197 4.410 4.640 -0.055 0.000 0.236 150 D C 1.117 177.326 176.300 -0.151 0.000 1.146 150 D CA 1.611 55.477 54.000 -0.223 0.000 0.662 150 D CB -0.846 39.856 40.800 -0.164 0.000 1.059 150 D HN 1.116 nan 8.370 nan 0.000 0.428 151 G N -1.698 107.020 108.800 -0.137 0.000 2.268 151 G HA2 -0.304 3.623 3.960 -0.055 0.000 0.240 151 G HA3 -0.304 3.623 3.960 -0.055 0.000 0.240 151 G C 0.435 175.288 174.900 -0.078 0.000 1.010 151 G CA 0.474 45.519 45.100 -0.091 0.000 0.618 151 G HN 0.629 nan 8.290 nan 0.000 0.516 152 S N 0.580 116.223 115.700 -0.096 0.000 2.541 152 S HA 0.539 4.976 4.470 -0.055 0.000 0.283 152 S C -0.012 174.554 174.600 -0.057 0.000 1.196 152 S CA -0.419 57.738 58.200 -0.072 0.000 1.062 152 S CB 2.190 65.343 63.200 -0.079 0.000 1.009 152 S HN 0.539 nan 8.310 nan 0.000 0.502 153 E N 1.356 121.543 120.200 -0.023 0.000 2.376 153 E HA 0.101 4.418 4.350 -0.055 0.000 0.266 153 E C -0.079 176.531 176.600 0.016 0.000 1.009 153 E CA -0.281 56.127 56.400 0.014 0.000 0.902 153 E CB 0.497 30.210 29.700 0.022 0.000 0.972 153 E HN 0.382 nan 8.360 nan 0.000 0.439 154 R N 3.015 123.549 120.500 0.058 0.000 2.393 154 R HA 0.141 4.448 4.340 -0.055 0.000 0.310 154 R C -0.077 176.265 176.300 0.071 0.000 0.968 154 R CA 0.014 56.138 56.100 0.039 0.000 0.867 154 R CB 0.990 31.304 30.300 0.023 0.000 1.124 154 R HN 0.593 nan 8.270 nan 0.000 0.450 155 Q N 1.598 121.422 119.800 0.040 0.000 2.481 155 Q HA 0.190 4.497 4.340 -0.055 0.000 0.219 155 Q C -0.072 175.946 176.000 0.030 0.000 0.920 155 Q CA 0.371 56.205 55.803 0.051 0.000 0.915 155 Q CB 0.127 28.889 28.738 0.041 0.000 1.057 155 Q HN 0.727 nan 8.270 nan 0.000 0.581 156 N N -0.295 118.409 118.700 0.007 0.000 2.476 156 N HA 0.342 5.049 4.740 -0.055 0.000 0.275 156 N C 0.713 176.197 175.510 -0.042 0.000 1.190 156 N CA 0.367 53.413 53.050 -0.007 0.000 0.977 156 N CB 1.303 39.791 38.487 0.000 0.000 1.200 156 N HN 0.293 nan 8.380 nan 0.000 0.515 157 G N -1.367 107.404 108.800 -0.048 0.000 2.175 157 G HA2 -0.223 3.704 3.960 -0.055 0.000 0.244 157 G HA3 -0.223 3.704 3.960 -0.055 0.000 0.244 157 G C -0.542 174.281 174.900 -0.128 0.000 0.982 157 G CA 0.285 45.334 45.100 -0.086 0.000 0.641 157 G HN 0.609 nan 8.290 nan 0.000 0.527 158 V N 1.657 121.515 119.914 -0.094 0.000 2.407 158 V HA 0.717 4.804 4.120 -0.055 0.000 0.278 158 V C 0.456 176.545 176.094 -0.008 0.000 1.037 158 V CA -0.403 61.844 62.300 -0.088 0.000 0.900 158 V CB 1.571 33.386 31.823 -0.014 0.000 0.983 158 V HN 0.310 nan 8.190 nan 0.000 0.459 159 L N 5.362 126.581 121.223 -0.008 0.000 2.385 159 L HA 0.640 4.947 4.340 -0.055 0.000 0.273 159 L C -0.531 176.355 176.870 0.026 0.000 0.990 159 L CA -0.509 54.346 54.840 0.025 0.000 0.821 159 L CB 2.179 44.244 42.059 0.009 0.000 1.279 159 L HN 0.554 nan 8.230 nan 0.000 0.412 160 N N 1.170 119.889 118.700 0.033 0.000 2.292 160 N HA 0.621 5.328 4.740 -0.055 0.000 0.303 160 N C -1.288 174.159 175.510 -0.104 0.000 1.140 160 N CA -0.511 52.470 53.050 -0.114 0.000 0.788 160 N CB 2.389 40.757 38.487 -0.198 0.000 1.361 160 N HN 0.462 nan 8.380 nan 0.000 0.489 161 S N 0.557 116.074 115.700 -0.304 0.000 2.543 161 S HA 0.553 4.990 4.470 -0.055 0.000 0.271 161 S C -1.924 172.612 174.600 -0.107 0.000 1.148 161 S CA -0.737 57.454 58.200 -0.014 0.000 0.914 161 S CB 0.695 63.937 63.200 0.071 0.000 1.096 161 S HN 0.420 nan 8.310 nan 0.000 0.471 162 W N 3.695 125.072 121.300 0.129 0.000 2.573 162 W HA 0.337 4.964 4.660 -0.055 0.000 0.326 162 W C 0.655 177.249 176.519 0.125 0.000 1.049 162 W CA -0.779 56.656 57.345 0.149 0.000 1.220 162 W CB 1.818 31.358 29.460 0.133 0.000 1.373 162 W HN 0.814 nan 8.180 nan 0.000 0.507 163 T N -0.960 113.777 114.554 0.305 0.000 2.766 163 T HA 0.092 4.409 4.350 -0.055 0.000 0.295 163 T C 0.243 175.093 174.700 0.250 0.000 1.024 163 T CA -0.577 61.648 62.100 0.208 0.000 1.018 163 T CB 1.179 70.115 68.868 0.113 0.000 1.002 163 T HN 0.210 nan 8.240 nan 0.000 0.532 164 D N 0.530 121.029 120.400 0.164 0.000 2.360 164 D HA 0.093 4.700 4.640 -0.055 0.000 0.242 164 D C 0.467 176.815 176.300 0.081 0.000 1.184 164 D CA -0.186 53.907 54.000 0.155 0.000 0.930 164 D CB 0.433 41.285 40.800 0.087 0.000 1.161 164 D HN 0.687 nan 8.370 nan 0.000 0.447 165 Q N 0.593 120.389 119.800 -0.008 0.000 2.349 165 Q HA -0.060 4.247 4.340 -0.055 0.000 0.287 165 Q C -0.196 175.685 176.000 -0.199 0.000 1.044 165 Q CA 0.186 55.775 55.803 -0.357 0.000 0.918 165 Q CB 0.625 29.135 28.738 -0.381 0.000 1.242 165 Q HN 0.307 nan 8.270 nan 0.000 0.405 166 D N 2.597 122.855 120.400 -0.236 0.000 2.390 166 D HA -0.006 4.601 4.640 -0.055 0.000 0.249 166 D C 0.084 176.320 176.300 -0.105 0.000 1.144 166 D CA 0.197 54.116 54.000 -0.135 0.000 0.880 166 D CB 0.905 41.629 40.800 -0.127 0.000 1.182 166 D HN 0.552 nan 8.370 nan 0.000 0.451 167 K N 2.735 123.098 120.400 -0.063 0.000 2.439 167 K HA -0.111 4.176 4.320 -0.055 0.000 0.197 167 K C 1.256 177.834 176.600 -0.038 0.000 1.041 167 K CA 0.722 56.985 56.287 -0.039 0.000 0.970 167 K CB 0.472 32.961 32.500 -0.019 0.000 0.773 167 K HN 0.185 nan 8.250 nan 0.000 0.479 168 K N 0.875 121.245 120.400 -0.049 0.000 2.157 168 K HA -0.059 4.228 4.320 -0.055 0.000 0.207 168 K C 1.181 177.748 176.600 -0.055 0.000 1.030 168 K CA 1.458 57.719 56.287 -0.043 0.000 0.965 168 K CB 0.267 32.745 32.500 -0.038 0.000 0.877 168 K HN 0.107 nan 8.250 nan 0.000 0.460 169 D N -1.379 118.979 120.400 -0.070 0.000 2.369 169 D HA 0.121 4.728 4.640 -0.055 0.000 0.211 169 D C -0.383 175.849 176.300 -0.113 0.000 1.077 169 D CA 0.087 54.041 54.000 -0.077 0.000 0.842 169 D CB 0.498 41.262 40.800 -0.060 0.000 0.947 169 D HN 0.002 nan 8.370 nan 0.000 0.509 170 S N -1.089 114.529 115.700 -0.138 0.000 3.380 170 S HA -0.199 4.238 4.470 -0.055 0.000 0.300 170 S C 0.647 175.109 174.600 -0.230 0.000 1.255 170 S CA 1.129 59.216 58.200 -0.188 0.000 0.963 170 S CB -2.670 60.421 63.200 -0.182 0.000 1.106 170 S HN 0.846 nan 8.310 nan 0.000 0.629 171 T N -1.258 113.168 114.554 -0.213 0.000 2.897 171 T HA 0.738 5.055 4.350 -0.055 0.000 0.278 171 T C -0.173 174.257 174.700 -0.450 0.000 0.981 171 T CA -0.587 61.404 62.100 -0.181 0.000 0.973 171 T CB 0.933 69.746 68.868 -0.090 0.000 1.092 171 T HN 0.188 nan 8.240 nan 0.000 0.543 172 Y N -0.848 119.249 120.300 -0.337 0.000 2.587 172 Y HA 0.673 5.190 4.550 -0.055 0.000 0.337 172 Y C 0.558 175.990 175.900 -0.780 0.000 1.065 172 Y CA -0.870 56.923 58.100 -0.512 0.000 1.126 172 Y CB 2.501 40.615 38.460 -0.576 0.000 1.279 172 Y HN 0.756 nan 8.280 nan 0.000 0.489 173 S N 1.832 117.417 115.700 -0.192 0.000 2.564 173 S HA 0.675 5.112 4.470 -0.055 0.000 0.274 173 S C -1.393 173.354 174.600 0.245 0.000 1.124 173 S CA -0.886 57.335 58.200 0.035 0.000 0.869 173 S CB 1.942 65.164 63.200 0.037 0.000 1.105 173 S HN 0.633 nan 8.310 nan 0.000 0.472 174 M N 1.957 121.752 119.600 0.325 0.000 2.501 174 M HA 0.624 5.071 4.480 -0.055 0.000 0.293 174 M C -1.534 174.793 176.300 0.045 0.000 1.192 174 M CA -0.349 54.955 55.300 0.007 0.000 0.886 174 M CB 2.122 34.595 32.600 -0.212 0.000 1.710 174 M HN 0.629 nan 8.290 nan 0.000 0.457 175 S N 1.785 117.451 115.700 -0.056 0.000 2.502 175 S HA 0.676 5.113 4.470 -0.055 0.000 0.304 175 S C -1.459 173.111 174.600 -0.051 0.000 1.097 175 S CA -0.439 57.813 58.200 0.087 0.000 1.045 175 S CB 1.734 65.067 63.200 0.221 0.000 1.019 175 S HN 0.708 nan 8.310 nan 0.000 0.481 176 S N 3.151 118.866 115.700 0.025 0.000 2.605 176 S HA 0.654 5.091 4.470 -0.055 0.000 0.308 176 S C -1.045 173.701 174.600 0.243 0.000 1.113 176 S CA -0.388 57.892 58.200 0.133 0.000 1.049 176 S CB 1.106 64.442 63.200 0.226 0.000 1.001 176 S HN 0.729 nan 8.310 nan 0.000 0.480 177 T N 5.129 119.739 114.554 0.093 0.000 2.792 177 T HA 0.451 4.768 4.350 -0.055 0.000 0.280 177 T C -0.871 173.676 174.700 -0.255 0.000 0.990 177 T CA -0.403 61.668 62.100 -0.048 0.000 0.960 177 T CB 1.047 69.872 68.868 -0.071 0.000 0.939 177 T HN 0.551 nan 8.240 nan 0.000 0.439 178 L N 4.247 125.126 121.223 -0.575 0.000 2.262 178 L HA 0.552 4.859 4.340 -0.055 0.000 0.288 178 L C -0.259 176.363 176.870 -0.412 0.000 1.035 178 L CA 0.165 54.569 54.840 -0.726 0.000 0.820 178 L CB 0.757 41.974 42.059 -1.404 0.000 1.204 178 L HN 0.540 nan 8.230 nan 0.000 0.424 179 T N 6.113 120.509 114.554 -0.264 0.000 2.771 179 T HA 0.668 4.986 4.350 -0.055 0.000 0.281 179 T C -0.578 174.046 174.700 -0.126 0.000 0.982 179 T CA -0.331 61.661 62.100 -0.180 0.000 0.978 179 T CB 1.103 69.895 68.868 -0.127 0.000 0.930 179 T HN 0.278 nan 8.240 nan 0.000 0.447 180 L N 2.617 123.778 121.223 -0.103 0.000 2.309 180 L HA 0.621 4.928 4.340 -0.055 0.000 0.261 180 L C 0.957 177.818 176.870 -0.015 0.000 1.021 180 L CA -0.795 54.030 54.840 -0.026 0.000 0.823 180 L CB 1.760 43.847 42.059 0.047 0.000 1.366 180 L HN 0.807 nan 8.230 nan 0.000 0.423 181 T N -2.478 112.091 114.554 0.024 0.000 2.828 181 T HA 0.183 4.500 4.350 -0.055 0.000 0.290 181 T C 1.053 175.795 174.700 0.070 0.000 1.019 181 T CA -0.306 61.811 62.100 0.029 0.000 1.031 181 T CB 0.694 69.582 68.868 0.033 0.000 1.001 181 T HN 0.637 nan 8.240 nan 0.000 0.531 182 K N 0.396 120.834 120.400 0.063 0.000 2.147 182 K HA -0.176 4.111 4.320 -0.055 0.000 0.205 182 K C 1.387 178.066 176.600 0.131 0.000 1.049 182 K CA 1.673 58.031 56.287 0.118 0.000 0.936 182 K CB -0.253 32.294 32.500 0.078 0.000 0.722 182 K HN 0.612 nan 8.250 nan 0.000 0.446 183 D N 0.980 121.428 120.400 0.080 0.000 2.097 183 D HA -0.154 4.453 4.640 -0.055 0.000 0.195 183 D C 1.737 178.080 176.300 0.072 0.000 0.989 183 D CA 1.404 55.439 54.000 0.057 0.000 0.827 183 D CB -0.126 40.694 40.800 0.034 0.000 0.966 183 D HN 0.405 nan 8.370 nan 0.000 0.456 184 E N -0.287 119.976 120.200 0.105 0.000 2.031 184 E HA -0.217 4.101 4.350 -0.055 0.000 0.193 184 E C 2.086 178.834 176.600 0.248 0.000 0.994 184 E CA 0.789 57.279 56.400 0.150 0.000 0.800 184 E CB -0.334 29.461 29.700 0.158 0.000 0.752 184 E HN 0.320 nan 8.360 nan 0.000 0.447 185 Y N 2.101 122.481 120.300 0.132 0.000 2.207 185 Y HA -0.200 4.317 4.550 -0.055 0.000 0.287 185 Y C 1.614 177.635 175.900 0.201 0.000 1.156 185 Y CA 1.592 59.802 58.100 0.184 0.000 1.182 185 Y CB 0.019 38.493 38.460 0.025 0.000 0.979 185 Y HN -0.007 nan 8.280 nan 0.000 0.521 186 E N -0.372 119.838 120.200 0.017 0.000 2.482 186 E HA -0.074 4.243 4.350 -0.055 0.000 0.196 186 E C 1.835 178.366 176.600 -0.115 0.000 1.047 186 E CA 0.155 56.492 56.400 -0.105 0.000 0.869 186 E CB 0.005 29.690 29.700 -0.024 0.000 0.836 186 E HN 0.530 nan 8.360 nan 0.000 0.520 187 R N -0.053 120.362 120.500 -0.142 0.000 2.275 187 R HA 0.075 4.382 4.340 -0.055 0.000 0.199 187 R C 0.629 176.599 176.300 -0.550 0.000 0.989 187 R CA 0.515 56.401 56.100 -0.357 0.000 1.016 187 R CB 0.271 30.278 30.300 -0.489 0.000 0.918 187 R HN 0.139 nan 8.270 nan 0.000 0.473 188 H N -2.008 117.038 119.070 -0.040 0.000 2.908 188 H HA 0.274 4.797 4.556 -0.055 0.000 0.350 188 H C 0.177 175.439 175.328 -0.110 0.000 1.217 188 H CA -0.796 55.186 56.048 -0.110 0.000 1.168 188 H CB 1.649 31.288 29.762 -0.204 0.000 1.891 188 H HN -0.154 nan 8.280 nan 0.000 0.566 189 N N -0.431 118.242 118.700 -0.046 0.000 2.782 189 N HA -0.050 4.657 4.740 -0.055 0.000 0.244 189 N C 0.113 175.563 175.510 -0.100 0.000 1.029 189 N CA 0.276 53.309 53.050 -0.028 0.000 0.999 189 N CB 0.839 39.311 38.487 -0.025 0.000 1.634 189 N HN 0.331 nan 8.380 nan 0.000 0.478 190 S N 0.342 115.884 115.700 -0.262 0.000 2.489 190 S HA 0.392 4.829 4.470 -0.055 0.000 0.277 190 S C -1.378 172.897 174.600 -0.543 0.000 1.230 190 S CA -0.345 57.686 58.200 -0.281 0.000 1.053 190 S CB -0.136 62.952 63.200 -0.186 0.000 0.955 190 S HN 0.152 nan 8.310 nan 0.000 0.488 191 Y N 2.599 122.682 120.300 -0.360 0.000 2.350 191 Y HA 0.427 4.944 4.550 -0.055 0.000 0.338 191 Y C 0.535 176.324 175.900 -0.186 0.000 0.961 191 Y CA -0.623 57.311 58.100 -0.276 0.000 1.100 191 Y CB 2.309 40.492 38.460 -0.461 0.000 1.179 191 Y HN 0.472 nan 8.280 nan 0.000 0.454 192 T N 2.723 117.330 114.554 0.089 0.000 2.886 192 T HA 0.325 4.642 4.350 -0.055 0.000 0.292 192 T C -1.422 173.183 174.700 -0.158 0.000 1.012 192 T CA -0.563 61.521 62.100 -0.027 0.000 0.982 192 T CB 1.160 69.985 68.868 -0.072 0.000 1.018 192 T HN 0.726 nan 8.240 nan 0.000 0.451 193 c N 4.063 122.442 118.600 -0.367 0.000 2.298 193 c HA 0.628 5.165 4.570 -0.055 0.000 0.323 193 c C -0.433 173.401 174.090 -0.427 0.000 1.284 193 c CA -0.403 55.479 56.329 -0.745 0.000 1.577 193 c CB -0.611 41.396 42.510 -0.839 0.000 2.249 193 c HN 0.926 nan 8.230 nan 0.000 0.497 194 E N 3.903 123.866 120.200 -0.394 0.000 2.191 194 E HA 0.582 4.899 4.350 -0.055 0.000 0.263 194 E C -0.739 175.737 176.600 -0.206 0.000 0.881 194 E CA -0.280 55.982 56.400 -0.231 0.000 0.757 194 E CB 1.950 31.555 29.700 -0.158 0.000 1.147 194 E HN 0.830 nan 8.360 nan 0.000 0.414 195 A N 2.774 125.496 122.820 -0.164 0.000 2.260 195 A HA 0.454 4.741 4.320 -0.055 0.000 0.314 195 A C -0.207 177.326 177.584 -0.085 0.000 1.257 195 A CA -0.533 51.417 52.037 -0.145 0.000 0.871 195 A CB 0.833 19.729 19.000 -0.172 0.000 1.166 195 A HN 0.472 nan 8.150 nan 0.000 0.522 196 T N 3.641 118.158 114.554 -0.061 0.000 2.743 196 T HA 0.449 4.766 4.350 -0.055 0.000 0.292 196 T C -0.517 174.200 174.700 0.029 0.000 0.972 196 T CA 0.139 62.228 62.100 -0.019 0.000 0.967 196 T CB -0.102 68.753 68.868 -0.022 0.000 0.926 196 T HN 0.685 nan 8.240 nan 0.000 0.459 197 H N 2.377 121.401 119.070 -0.078 0.000 2.894 197 H HA 0.220 4.743 4.556 -0.055 0.000 0.367 197 H C 0.782 176.096 175.328 -0.023 0.000 1.144 197 H CA -0.736 55.272 56.048 -0.067 0.000 1.180 197 H CB 1.749 31.455 29.762 -0.095 0.000 1.758 197 H HN 0.641 nan 8.280 nan 0.000 0.541 198 K N 1.070 121.216 120.400 -0.423 0.000 2.442 198 K HA -0.100 4.187 4.320 -0.055 0.000 0.199 198 K C 0.927 177.478 176.600 -0.082 0.000 1.044 198 K CA 1.937 58.088 56.287 -0.227 0.000 0.941 198 K CB -0.105 32.246 32.500 -0.249 0.000 0.759 198 K HN 0.465 nan 8.250 nan 0.000 0.472 199 T N -2.189 112.390 114.554 0.042 0.000 3.118 199 T HA -0.005 4.312 4.350 -0.055 0.000 0.260 199 T C 0.733 175.496 174.700 0.105 0.000 1.139 199 T CA 0.175 62.370 62.100 0.158 0.000 1.085 199 T CB 0.134 69.195 68.868 0.323 0.000 0.934 199 T HN 0.191 nan 8.240 nan 0.000 0.518 200 S N 0.603 116.350 115.700 0.078 0.000 2.548 200 S HA 0.452 4.889 4.470 -0.055 0.000 0.276 200 S C 0.958 175.570 174.600 0.021 0.000 1.129 200 S CA -0.160 58.068 58.200 0.047 0.000 0.931 200 S CB 1.790 65.019 63.200 0.049 0.000 1.068 200 S HN 0.340 nan 8.310 nan 0.000 0.480 201 T N 0.650 115.211 114.554 0.012 0.000 3.043 201 T HA 0.177 4.494 4.350 -0.055 0.000 0.263 201 T C 0.907 175.606 174.700 -0.003 0.000 1.094 201 T CA 0.713 62.814 62.100 0.002 0.000 1.127 201 T CB -0.395 68.473 68.868 0.001 0.000 0.905 201 T HN 0.809 nan 8.240 nan 0.000 0.490 202 S N 1.699 117.398 115.700 -0.002 0.000 2.621 202 S HA 0.661 5.098 4.470 -0.055 0.000 0.302 202 S C -3.052 171.540 174.600 -0.014 0.000 1.093 202 S CA -1.780 56.414 58.200 -0.010 0.000 1.017 202 S CB 1.723 64.917 63.200 -0.010 0.000 1.077 202 S HN 0.107 nan 8.310 nan 0.000 0.517 203 P HA 0.196 nan 4.420 nan 0.000 0.267 203 P C -0.748 176.527 177.300 -0.041 0.000 1.200 203 P CA -0.149 62.928 63.100 -0.039 0.000 0.772 203 P CB 0.227 31.896 31.700 -0.051 0.000 0.855 204 I N 2.028 122.565 120.570 -0.053 0.000 2.297 204 I HA 0.221 4.358 4.170 -0.055 0.000 0.291 204 I C 0.200 176.267 176.117 -0.083 0.000 1.033 204 I CA -0.819 60.447 61.300 -0.056 0.000 1.253 204 I CB 1.211 39.179 38.000 -0.053 0.000 1.396 204 I HN -0.011 nan 8.210 nan 0.000 0.476 205 V N 7.015 126.886 119.914 -0.072 0.000 2.513 205 V HA 0.520 4.607 4.120 -0.055 0.000 0.299 205 V C -0.031 176.017 176.094 -0.077 0.000 1.035 205 V CA -0.716 61.532 62.300 -0.088 0.000 0.889 205 V CB 1.943 33.723 31.823 -0.071 0.000 0.988 205 V HN 0.547 nan 8.190 nan 0.000 0.440 206 K N 2.749 123.090 120.400 -0.097 0.000 2.427 206 K HA 0.789 5.076 4.320 -0.055 0.000 0.252 206 K C -0.637 175.938 176.600 -0.042 0.000 0.931 206 K CA -0.395 55.853 56.287 -0.065 0.000 0.793 206 K CB 2.323 34.776 32.500 -0.078 0.000 1.211 206 K HN 0.919 nan 8.250 nan 0.000 0.426 207 S N 0.746 116.454 115.700 0.014 0.000 2.776 207 S HA 0.864 5.301 4.470 -0.055 0.000 0.292 207 S C -0.926 173.781 174.600 0.179 0.000 1.187 207 S CA -0.931 57.294 58.200 0.043 0.000 0.834 207 S CB 1.408 64.586 63.200 -0.037 0.000 1.199 207 S HN 0.523 nan 8.310 nan 0.000 0.514 208 F N -1.350 118.658 119.950 0.097 0.000 2.713 208 F HA 0.697 5.191 4.527 -0.055 0.000 0.311 208 F C -1.702 174.191 175.800 0.156 0.000 1.141 208 F CA -1.038 57.020 58.000 0.097 0.000 0.939 208 F CB 0.964 40.014 39.000 0.085 0.000 1.325 208 F HN 0.509 nan 8.300 nan 0.000 0.453 209 N N 1.819 120.680 118.700 0.269 0.000 2.399 209 N HA 0.335 5.042 4.740 -0.055 0.000 0.295 209 N C 0.416 176.144 175.510 0.364 0.000 1.048 209 N CA -0.699 52.458 53.050 0.178 0.000 0.886 209 N CB 2.544 41.094 38.487 0.105 0.000 1.185 209 N HN 0.773 nan 8.380 nan 0.000 0.487 210 R N 1.621 122.301 120.500 0.300 0.000 2.081 210 R HA -0.120 4.187 4.340 -0.055 0.000 0.235 210 R C 1.097 177.491 176.300 0.156 0.000 1.131 210 R CA 1.463 57.724 56.100 0.269 0.000 0.960 210 R CB -0.064 30.258 30.300 0.036 0.000 0.856 210 R HN 0.712 nan 8.270 nan 0.000 0.436 211 N N 0.182 118.943 118.700 0.102 0.000 2.421 211 N HA -0.037 4.670 4.740 -0.055 0.000 0.201 211 N C -0.426 175.130 175.510 0.076 0.000 1.198 211 N CA -0.220 52.869 53.050 0.065 0.000 0.838 211 N CB 0.228 38.734 38.487 0.033 0.000 1.011 211 N HN 0.213 nan 8.380 nan 0.000 0.463 212 E N 0.000 120.269 120.200 0.114 0.000 2.725 212 E HA 0.000 4.317 4.350 -0.055 0.000 0.291 212 E CA 0.000 56.460 56.400 0.099 0.000 0.976 212 E CB 0.000 29.782 29.700 0.137 0.000 0.812 212 E HN 0.000 nan 8.360 nan 0.000 0.440