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 2nx5_1_N DATA FIRST_RESID 1 DATA SEQUENCE QNIDQXPTEM TATEGAIVQI NcTYQTSGFN GLFWYQQHAG EAPTFLSYNV DATA SEQUENCE LDGLEEKGXX RFSSFLSRSK GYSYLLLKEL QMKDSASYLc AVQASGGSXX DATA SEQUENCE XYIPTFGRGT SLIVHPYIQN PDPAVYQLRD SKSSDKSVcL FTDFDSQTNV DATA SEQUENCE SQSKDSDVYI TDKCVLDMRS MDFKSNSAVA WSNKSDFAcA NAFN 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 0.000 176.051 176.000 0.085 0.000 1.003 1 Q CA 0.000 55.847 55.803 0.073 0.000 1.022 1 Q CB 0.000 28.767 28.738 0.049 0.000 1.108 2 N N 3.000 121.740 118.700 0.066 0.000 2.767 2 N HA -0.186 4.565 4.740 0.019 0.000 0.304 2 N C -0.304 175.258 175.510 0.087 0.000 1.141 2 N CA 1.263 54.353 53.050 0.068 0.000 0.772 2 N CB -1.257 37.262 38.487 0.054 0.000 0.993 2 N HN 0.503 nan 8.380 nan 0.000 0.579 3 I N -0.972 119.653 120.570 0.093 0.000 2.696 3 I HA 0.277 4.458 4.170 0.019 0.000 0.284 3 I C 0.480 176.656 176.117 0.099 0.000 1.129 3 I CA 0.068 61.435 61.300 0.112 0.000 1.410 3 I CB 0.382 38.432 38.000 0.082 0.000 1.399 3 I HN 0.286 nan 8.210 nan 0.000 0.579 4 D N 4.093 124.560 120.400 0.112 0.000 2.593 4 D HA 0.504 5.155 4.640 0.019 0.000 0.251 4 D C -0.640 175.742 176.300 0.136 0.000 1.140 4 D CA -0.247 53.817 54.000 0.107 0.000 0.855 4 D CB 1.448 42.302 40.800 0.091 0.000 1.267 4 D HN 0.686 nan 8.370 nan 0.000 0.532 8 T N -1.109 113.495 114.554 0.084 0.000 2.674 8 T HA -0.034 4.327 4.350 0.019 0.000 0.265 8 T C 0.444 175.193 174.700 0.081 0.000 1.039 8 T CA 1.267 63.415 62.100 0.080 0.000 1.150 8 T CB 0.063 68.969 68.868 0.064 0.000 0.864 8 T HN 0.569 nan 8.240 nan 0.000 0.427 9 E N -0.734 119.505 120.200 0.065 0.000 2.408 9 E HA 0.613 4.974 4.350 0.019 0.000 0.275 9 E C -1.662 174.958 176.600 0.033 0.000 0.935 9 E CA -0.612 55.821 56.400 0.055 0.000 0.775 9 E CB 1.773 31.502 29.700 0.047 0.000 1.277 9 E HN 0.117 nan 8.360 nan 0.000 0.455 10 M N 1.051 120.659 119.600 0.014 0.000 2.470 10 M HA 0.368 4.860 4.480 0.019 0.000 0.285 10 M C -1.343 174.918 176.300 -0.065 0.000 1.213 10 M CA -0.677 54.608 55.300 -0.024 0.000 0.901 10 M CB 2.741 35.319 32.600 -0.038 0.000 1.718 10 M HN 0.355 nan 8.290 nan 0.000 0.469 11 T N 1.657 116.152 114.554 -0.098 0.000 2.824 11 T HA 0.853 5.215 4.350 0.019 0.000 0.282 11 T C -1.143 173.455 174.700 -0.170 0.000 0.993 11 T CA -0.665 61.321 62.100 -0.191 0.000 0.967 11 T CB 1.655 70.401 68.868 -0.204 0.000 0.960 11 T HN 0.732 nan 8.240 nan 0.000 0.441 12 A N 2.431 125.132 122.820 -0.198 0.000 2.549 12 A HA 0.786 5.118 4.320 0.019 0.000 0.297 12 A C -0.083 177.466 177.584 -0.059 0.000 1.061 12 A CA -0.803 51.167 52.037 -0.112 0.000 0.690 12 A CB 1.406 20.344 19.000 -0.104 0.000 1.287 12 A HN 0.634 nan 8.150 nan 0.000 0.402 13 T N 1.810 116.369 114.554 0.009 0.000 2.913 13 T HA 0.403 4.764 4.350 0.019 0.000 0.287 13 T C 0.414 175.136 174.700 0.037 0.000 1.008 13 T CA -0.157 61.987 62.100 0.074 0.000 1.067 13 T CB 0.625 69.548 68.868 0.091 0.000 0.996 13 T HN 0.768 nan 8.240 nan 0.000 0.513 14 E N 0.727 120.966 120.200 0.065 0.000 2.413 14 E HA 0.327 4.688 4.350 0.019 0.000 0.263 14 E C 0.960 177.569 176.600 0.014 0.000 1.015 14 E CA 0.045 56.471 56.400 0.044 0.000 0.916 14 E CB 0.019 29.758 29.700 0.065 0.000 0.947 14 E HN 0.860 nan 8.360 nan 0.000 0.440 15 G N 1.501 110.302 108.800 0.002 0.000 2.176 15 G HA2 -0.254 3.717 3.960 0.019 0.000 0.253 15 G HA3 -0.254 3.717 3.960 0.019 0.000 0.253 15 G C 0.288 175.165 174.900 -0.038 0.000 0.979 15 G CA 0.118 45.208 45.100 -0.016 0.000 0.641 15 G HN 0.975 nan 8.290 nan 0.000 0.530 16 A N -0.681 122.111 122.820 -0.046 0.000 2.298 16 A HA 0.910 5.241 4.320 0.019 0.000 0.302 16 A C 0.006 177.535 177.584 -0.092 0.000 1.177 16 A CA -0.393 51.603 52.037 -0.068 0.000 0.912 16 A CB 0.767 19.727 19.000 -0.066 0.000 1.331 16 A HN 0.840 nan 8.150 nan 0.000 0.504 17 I N 0.151 120.653 120.570 -0.113 0.000 2.468 17 I HA 0.368 4.550 4.170 0.019 0.000 0.284 17 I C -0.771 175.238 176.117 -0.179 0.000 1.038 17 I CA -0.472 60.739 61.300 -0.148 0.000 1.083 17 I CB 1.597 39.518 38.000 -0.132 0.000 1.223 17 I HN 0.331 nan 8.210 nan 0.000 0.443 18 V N 6.374 126.150 119.914 -0.230 0.000 2.630 18 V HA 0.463 4.594 4.120 0.019 0.000 0.305 18 V C -0.566 175.343 176.094 -0.308 0.000 1.046 18 V CA -0.204 61.947 62.300 -0.247 0.000 0.934 18 V CB 2.145 33.819 31.823 -0.249 0.000 1.003 18 V HN 0.839 nan 8.190 nan 0.000 0.451 19 Q N 5.223 124.849 119.800 -0.289 0.000 2.325 19 Q HA 0.557 4.909 4.340 0.019 0.000 0.270 19 Q C -1.510 174.348 176.000 -0.238 0.000 1.020 19 Q CA -0.575 55.027 55.803 -0.336 0.000 0.785 19 Q CB 1.648 30.120 28.738 -0.443 0.000 1.259 19 Q HN 0.776 nan 8.270 nan 0.000 0.452 20 I N 3.805 124.229 120.570 -0.242 0.000 2.312 20 I HA 0.295 4.476 4.170 0.019 0.000 0.290 20 I C -0.156 176.022 176.117 0.101 0.000 1.008 20 I CA -0.564 60.666 61.300 -0.116 0.000 1.226 20 I CB 1.347 39.195 38.000 -0.253 0.000 1.371 20 I HN 0.595 nan 8.210 nan 0.000 0.468 21 N N 5.267 124.091 118.700 0.207 0.000 2.518 21 N HA 0.429 5.181 4.740 0.019 0.000 0.283 21 N C -1.068 174.688 175.510 0.410 0.000 1.119 21 N CA -0.367 52.892 53.050 0.347 0.000 0.983 21 N CB 1.712 40.407 38.487 0.347 0.000 1.139 21 N HN 0.502 nan 8.380 nan 0.000 0.465 22 c N 2.239 121.086 118.600 0.412 0.000 2.516 22 c HA 0.497 5.079 4.570 0.019 0.000 0.338 22 c C -0.291 173.962 174.090 0.270 0.000 1.132 22 c CA -0.441 56.078 56.329 0.315 0.000 1.310 22 c CB 0.004 42.652 42.510 0.231 0.000 1.898 22 c HN 0.809 nan 8.230 nan 0.000 0.452 23 T N 3.531 118.220 114.554 0.225 0.000 2.829 23 T HA 0.758 5.119 4.350 0.019 0.000 0.280 23 T C -0.957 173.814 174.700 0.118 0.000 0.999 23 T CA -0.393 61.787 62.100 0.134 0.000 0.983 23 T CB 1.261 70.187 68.868 0.096 0.000 0.968 23 T HN 1.061 nan 8.240 nan 0.000 0.446 24 Y N 0.696 121.012 120.300 0.026 0.000 2.409 24 Y HA 0.616 5.177 4.550 0.018 0.000 0.343 24 Y C 0.086 175.987 175.900 0.002 0.000 0.973 24 Y CA -1.327 56.782 58.100 0.015 0.000 1.064 24 Y CB 1.986 40.459 38.460 0.022 0.000 1.207 24 Y HN 0.683 nan 8.280 nan 0.000 0.452 25 Q N 2.733 122.580 119.800 0.078 0.000 2.923 25 Q HA 0.279 4.630 4.340 0.019 0.000 0.363 25 Q C -1.001 175.059 176.000 0.101 0.000 1.159 25 Q CA -0.173 55.636 55.803 0.011 0.000 1.073 25 Q CB 0.530 29.274 28.738 0.010 0.000 1.364 25 Q HN 0.888 nan 8.270 nan 0.000 0.466 26 T N 0.085 114.770 114.554 0.218 0.000 2.863 26 T HA 0.508 4.869 4.350 0.019 0.000 0.285 26 T C -0.276 174.559 174.700 0.225 0.000 1.009 26 T CA -0.406 61.843 62.100 0.249 0.000 0.989 26 T CB 1.302 70.364 68.868 0.323 0.000 1.004 26 T HN 0.472 nan 8.240 nan 0.000 0.455 27 S N 2.035 117.833 115.700 0.163 0.000 2.738 27 S HA 0.682 5.163 4.470 0.019 0.000 0.284 27 S C 1.337 176.045 174.600 0.181 0.000 1.146 27 S CA -0.029 58.265 58.200 0.158 0.000 0.997 27 S CB 0.802 64.060 63.200 0.098 0.000 1.081 27 S HN 1.694 nan 8.310 nan 0.000 0.553 28 G N -0.457 108.449 108.800 0.176 0.000 2.166 28 G HA2 -0.288 3.683 3.960 0.019 0.000 0.260 28 G HA3 -0.288 3.683 3.960 0.019 0.000 0.260 28 G C -0.144 174.904 174.900 0.246 0.000 0.986 28 G CA 0.305 45.515 45.100 0.184 0.000 0.683 28 G HN 0.960 nan 8.290 nan 0.000 0.527 29 F N 1.555 121.566 119.950 0.102 0.000 2.602 29 F HA 0.374 4.911 4.527 0.018 0.000 0.385 29 F C 0.874 176.705 175.800 0.052 0.000 1.063 29 F CA 0.496 58.526 58.000 0.051 0.000 1.233 29 F CB 0.475 39.499 39.000 0.039 0.000 1.067 29 F HN 0.092 nan 8.300 nan 0.000 0.564 30 N N 4.398 122.722 118.700 -0.627 0.000 2.622 30 N HA 0.339 5.090 4.740 0.019 0.000 0.304 30 N C -0.618 174.503 175.510 -0.649 0.000 1.844 30 N CA 0.439 53.196 53.050 -0.488 0.000 0.886 30 N CB 0.211 38.531 38.487 -0.279 0.000 1.366 30 N HN 1.013 nan 8.380 nan 0.000 0.491 31 G N 1.198 109.111 108.800 -1.478 0.000 2.592 31 G HA2 -0.003 3.968 3.960 0.019 0.000 0.685 31 G HA3 -0.003 3.968 3.960 0.019 0.000 0.685 31 G C -1.800 172.607 174.900 -0.822 0.000 1.278 31 G CA -0.824 43.681 45.100 -0.991 0.000 0.822 31 G HN 0.277 nan 8.290 nan 0.000 0.652 32 L N 0.821 121.691 121.223 -0.589 0.000 2.410 32 L HA 0.907 5.258 4.340 0.019 0.000 0.270 32 L C -1.014 175.662 176.870 -0.322 0.000 0.983 32 L CA -1.128 53.532 54.840 -0.299 0.000 0.822 32 L CB 1.279 43.254 42.059 -0.141 0.000 1.285 32 L HN 0.516 nan 8.230 nan 0.000 0.409 33 F N 2.727 122.659 119.950 -0.031 0.000 2.470 33 F HA 0.510 5.049 4.527 0.020 0.000 0.329 33 F C -0.770 175.006 175.800 -0.041 0.000 1.072 33 F CA -0.029 58.053 58.000 0.137 0.000 0.989 33 F CB 1.607 40.838 39.000 0.386 0.000 1.193 33 F HN 0.414 nan 8.300 nan 0.000 0.481 34 W N 1.929 123.383 121.300 0.257 0.000 2.587 34 W HA 0.576 5.245 4.660 0.016 0.000 0.324 34 W C -1.399 175.168 176.519 0.080 0.000 1.040 34 W CA -0.580 56.889 57.345 0.207 0.000 1.222 34 W CB 1.337 30.855 29.460 0.097 0.000 1.381 34 W HN 0.315 nan 8.180 nan 0.000 0.483 35 Y N 1.351 121.958 120.300 0.512 0.000 2.536 35 Y HA 0.329 4.890 4.550 0.018 0.000 0.347 35 Y C 0.006 176.076 175.900 0.284 0.000 1.000 35 Y CA -1.221 57.086 58.100 0.344 0.000 1.051 35 Y CB 2.243 40.892 38.460 0.316 0.000 1.259 35 Y HN 0.246 nan 8.280 nan 0.000 0.468 36 Q N 2.758 122.713 119.800 0.258 0.000 2.271 36 Q HA 0.329 4.681 4.340 0.019 0.000 0.258 36 Q C -1.397 174.553 176.000 -0.084 0.000 0.936 36 Q CA -0.738 55.008 55.803 -0.095 0.000 0.909 36 Q CB 1.554 30.220 28.738 -0.121 0.000 1.253 36 Q HN 0.732 nan 8.270 nan 0.000 0.440 37 Q N 3.610 123.265 119.800 -0.242 0.000 2.290 37 Q HA 0.238 4.590 4.340 0.019 0.000 0.269 37 Q C -1.239 174.630 176.000 -0.219 0.000 1.016 37 Q CA -0.628 55.094 55.803 -0.134 0.000 0.754 37 Q CB 1.075 29.774 28.738 -0.065 0.000 1.247 37 Q HN 0.726 nan 8.270 nan 0.000 0.451 38 H N 1.119 120.155 119.070 -0.057 0.000 2.607 38 H HA 0.178 4.743 4.556 0.014 0.000 0.367 38 H C 0.035 175.351 175.328 -0.020 0.000 1.181 38 H CA 0.380 56.406 56.048 -0.036 0.000 1.402 38 H CB 1.141 30.896 29.762 -0.013 0.000 1.474 38 H HN 0.784 nan 8.280 nan 0.000 0.596 39 A N 1.619 124.515 122.820 0.127 0.000 2.572 39 A HA 0.193 4.524 4.320 0.019 0.000 0.256 39 A C 1.549 179.171 177.584 0.063 0.000 1.041 39 A CA 1.022 53.104 52.037 0.076 0.000 0.790 39 A CB -1.038 18.008 19.000 0.076 0.000 0.947 39 A HN 0.998 nan 8.150 nan 0.000 0.518 40 G N 2.118 110.940 108.800 0.037 0.000 3.909 40 G HA2 -0.354 3.617 3.960 0.019 0.000 0.218 40 G HA3 -0.354 3.617 3.960 0.019 0.000 0.218 40 G C 0.527 175.438 174.900 0.019 0.000 1.404 40 G CA 0.983 46.097 45.100 0.023 0.000 0.905 40 G HN 1.449 nan 8.290 nan 0.000 0.589 41 E N 1.306 121.528 120.200 0.038 0.000 3.570 41 E HA 0.606 4.967 4.350 0.019 0.000 0.298 41 E C 0.714 177.330 176.600 0.027 0.000 1.489 41 E CA -0.216 56.204 56.400 0.033 0.000 1.457 41 E CB 0.328 30.053 29.700 0.042 0.000 1.247 41 E HN 1.367 nan 8.360 nan 0.000 0.778 42 A N 0.773 123.613 122.820 0.034 0.000 2.363 42 A HA 0.375 4.706 4.320 0.019 0.000 0.270 42 A C -2.216 175.400 177.584 0.052 0.000 1.121 42 A CA -1.511 50.539 52.037 0.023 0.000 0.800 42 A CB -0.116 18.901 19.000 0.028 0.000 1.052 42 A HN 0.415 nan 8.150 nan 0.000 0.493 43 P HA 0.276 nan 4.420 nan 0.000 0.276 43 P C -0.222 177.237 177.300 0.266 0.000 1.235 43 P CA 0.197 63.359 63.100 0.103 0.000 0.772 43 P CB 0.895 32.572 31.700 -0.038 0.000 0.871 44 T N 0.561 115.307 114.554 0.319 0.000 2.829 44 T HA 0.503 4.864 4.350 0.019 0.000 0.280 44 T C -0.277 174.589 174.700 0.277 0.000 0.999 44 T CA -0.953 61.340 62.100 0.323 0.000 0.983 44 T CB 0.493 69.476 68.868 0.192 0.000 0.968 44 T HN 0.166 nan 8.240 nan 0.000 0.446 45 F N 2.979 122.904 119.950 -0.043 0.000 2.629 45 F HA 0.298 4.836 4.527 0.018 0.000 0.369 45 F C 0.195 175.910 175.800 -0.141 0.000 1.125 45 F CA -0.104 57.627 58.000 -0.448 0.000 1.330 45 F CB 0.284 39.114 39.000 -0.284 0.000 1.071 45 F HN 0.643 nan 8.300 nan 0.000 0.595 46 L N 2.346 122.939 121.223 -1.051 0.000 2.666 46 L HA 0.299 4.650 4.340 0.019 0.000 0.184 46 L C 0.162 176.410 176.870 -1.036 0.000 1.092 46 L CA 0.141 54.568 54.840 -0.688 0.000 0.857 46 L CB -0.015 41.989 42.059 -0.092 0.000 1.281 46 L HN 0.517 nan 8.230 nan 0.000 0.489 47 S N -1.734 113.368 115.700 -0.998 0.000 2.579 47 S HA 0.517 4.998 4.470 0.019 0.000 0.272 47 S C -1.996 172.641 174.600 0.062 0.000 1.141 47 S CA -0.370 57.617 58.200 -0.356 0.000 0.843 47 S CB 2.399 65.598 63.200 -0.001 0.000 1.122 47 S HN 0.075 nan 8.310 nan 0.000 0.468 48 Y N 2.231 122.610 120.300 0.132 0.000 2.361 48 Y HA 0.542 5.103 4.550 0.018 0.000 0.337 48 Y C -0.951 174.873 175.900 -0.126 0.000 0.965 48 Y CA -0.664 57.358 58.100 -0.131 0.000 1.091 48 Y CB 1.092 39.425 38.460 -0.212 0.000 1.182 48 Y HN 0.676 nan 8.280 nan 0.000 0.450 49 N N 4.758 122.974 118.700 -0.806 0.000 2.258 49 N HA 0.466 5.217 4.740 0.019 0.000 0.299 49 N C -0.869 174.150 175.510 -0.819 0.000 1.047 49 N CA -0.415 52.270 53.050 -0.608 0.000 0.814 49 N CB 2.808 41.119 38.487 -0.293 0.000 1.413 49 N HN 0.587 nan 8.380 nan 0.000 0.478 50 V N 1.793 121.399 119.914 -0.514 0.000 3.283 50 V HA 0.275 4.407 4.120 0.019 0.000 0.265 50 V C -0.870 175.182 176.094 -0.071 0.000 1.672 50 V CA 0.296 62.428 62.300 -0.279 0.000 1.020 50 V CB 0.430 32.054 31.823 -0.331 0.000 0.854 50 V HN 0.451 nan 8.190 nan 0.000 0.408 51 L N 1.323 122.478 121.223 -0.114 0.000 2.334 51 L HA 0.633 4.984 4.340 0.019 0.000 0.273 51 L C -0.576 176.210 176.870 -0.140 0.000 1.013 51 L CA -1.047 53.743 54.840 -0.083 0.000 0.816 51 L CB 1.238 43.260 42.059 -0.062 0.000 1.278 51 L HN 0.050 nan 8.230 nan 0.000 0.431 52 D N 1.807 122.121 120.400 -0.142 0.000 2.506 52 D HA 0.414 5.066 4.640 0.019 0.000 0.234 52 D C 0.517 176.686 176.300 -0.217 0.000 1.143 52 D CA 0.923 54.788 54.000 -0.226 0.000 0.871 52 D CB 1.096 41.803 40.800 -0.155 0.000 1.190 52 D HN 0.817 nan 8.370 nan 0.000 0.459 53 G N -0.044 108.547 108.800 -0.349 0.000 2.369 53 G HA2 0.221 4.193 3.960 0.019 0.000 0.293 53 G HA3 0.221 4.193 3.960 0.019 0.000 0.293 53 G C -1.852 172.969 174.900 -0.131 0.000 1.301 53 G CA -1.002 43.996 45.100 -0.170 0.000 0.913 53 G HN 0.498 nan 8.290 nan 0.000 0.540 54 L N 1.014 122.271 121.223 0.057 0.000 2.401 54 L HA 0.643 4.995 4.340 0.019 0.000 0.263 54 L C 0.191 177.098 176.870 0.062 0.000 1.004 54 L CA -0.605 54.309 54.840 0.124 0.000 0.881 54 L CB 0.910 43.107 42.059 0.230 0.000 1.219 54 L HN 0.719 nan 8.230 nan 0.000 0.441 55 E N 2.891 123.110 120.200 0.032 0.000 2.130 55 E HA 0.271 4.633 4.350 0.019 0.000 0.284 55 E C -0.786 175.846 176.600 0.053 0.000 1.018 55 E CA -0.627 55.796 56.400 0.038 0.000 0.817 55 E CB 1.541 31.258 29.700 0.029 0.000 1.078 55 E HN 0.518 nan 8.360 nan 0.000 0.396 56 E N 3.164 123.398 120.200 0.057 0.000 2.301 56 E HA 0.125 4.486 4.350 0.019 0.000 0.275 56 E C -0.685 175.954 176.600 0.065 0.000 1.030 56 E CA -0.573 55.865 56.400 0.063 0.000 0.852 56 E CB 0.912 30.645 29.700 0.056 0.000 1.060 56 E HN 0.497 nan 8.360 nan 0.000 0.401 57 K N 3.118 123.565 120.400 0.078 0.000 3.262 57 K HA 0.282 4.613 4.320 0.019 0.000 0.166 57 K C -0.662 175.976 176.600 0.063 0.000 1.091 57 K CA 0.327 56.653 56.287 0.065 0.000 0.798 57 K CB 0.360 32.895 32.500 0.059 0.000 0.953 57 K HN 0.836 nan 8.250 nan 0.000 0.588 62 F N 1.679 121.608 119.950 -0.035 0.000 2.415 62 F HA 0.554 5.091 4.527 0.016 0.000 0.348 62 F C 0.413 176.184 175.800 -0.047 0.000 1.119 62 F CA -0.852 57.109 58.000 -0.064 0.000 1.069 62 F CB 1.947 40.904 39.000 -0.071 0.000 1.124 62 F HN -0.242 nan 8.300 nan 0.000 0.472 63 S N 1.353 117.093 115.700 0.066 0.000 2.532 63 S HA 0.740 5.222 4.470 0.019 0.000 0.301 63 S C -0.665 173.948 174.600 0.022 0.000 1.083 63 S CA -0.616 57.620 58.200 0.061 0.000 1.025 63 S CB 1.695 64.940 63.200 0.075 0.000 1.056 63 S HN 0.495 nan 8.310 nan 0.000 0.494 64 S N 1.871 117.586 115.700 0.025 0.000 2.513 64 S HA 0.712 5.193 4.470 0.019 0.000 0.299 64 S C -1.405 173.172 174.600 -0.039 0.000 1.087 64 S CA -0.547 57.646 58.200 -0.012 0.000 1.012 64 S CB 1.072 64.295 63.200 0.039 0.000 1.044 64 S HN 0.577 nan 8.310 nan 0.000 0.485 65 F N 3.051 122.761 119.950 -0.399 0.000 2.556 65 F HA 0.799 5.337 4.527 0.018 0.000 0.314 65 F C -1.668 173.871 175.800 -0.435 0.000 1.106 65 F CA -0.918 56.739 58.000 -0.571 0.000 0.911 65 F CB 1.113 39.334 39.000 -1.297 0.000 1.190 65 F HN 0.457 nan 8.300 nan 0.000 0.448 66 L N 4.258 124.841 121.223 -1.066 0.000 2.422 66 L HA 0.678 5.030 4.340 0.019 0.000 0.264 66 L C -1.367 174.965 176.870 -0.897 0.000 0.984 66 L CA -0.187 54.206 54.840 -0.744 0.000 0.819 66 L CB 2.290 44.129 42.059 -0.367 0.000 1.330 66 L HN 0.537 nan 8.230 nan 0.000 0.410 67 S N 3.349 118.776 115.700 -0.454 0.000 2.745 67 S HA 0.469 4.950 4.470 0.019 0.000 0.283 67 S C 0.845 175.352 174.600 -0.156 0.000 1.170 67 S CA -0.569 57.492 58.200 -0.232 0.000 1.119 67 S CB 0.616 63.844 63.200 0.047 0.000 1.035 67 S HN 0.795 nan 8.310 nan 0.000 0.483 68 R N 1.755 122.155 120.500 -0.168 0.000 2.096 68 R HA -0.046 4.305 4.340 0.019 0.000 0.235 68 R C 1.926 178.144 176.300 -0.136 0.000 1.127 68 R CA 1.625 57.621 56.100 -0.174 0.000 0.968 68 R CB -0.305 29.931 30.300 -0.106 0.000 0.861 68 R HN 0.509 nan 8.270 nan 0.000 0.440 69 S N 0.716 116.365 115.700 -0.085 0.000 2.419 69 S HA -0.071 4.411 4.470 0.019 0.000 0.233 69 S C 1.405 175.959 174.600 -0.077 0.000 1.016 69 S CA 1.196 59.360 58.200 -0.060 0.000 0.974 69 S CB 0.067 63.249 63.200 -0.031 0.000 0.786 69 S HN 0.311 nan 8.310 nan 0.000 0.492 70 K N 0.027 120.374 120.400 -0.088 0.000 2.402 70 K HA 0.242 4.573 4.320 0.019 0.000 0.204 70 K C 0.588 177.071 176.600 -0.195 0.000 1.056 70 K CA 0.251 56.478 56.287 -0.099 0.000 1.069 70 K CB 0.958 33.433 32.500 -0.042 0.000 0.888 70 K HN 0.320 nan 8.250 nan 0.000 0.546 71 G N 2.677 111.261 108.800 -0.358 0.000 2.359 71 G HA2 -0.306 3.665 3.960 0.019 0.000 0.298 71 G HA3 -0.306 3.665 3.960 0.019 0.000 0.298 71 G C -0.789 173.676 174.900 -0.725 0.000 1.030 71 G CA 0.570 45.098 45.100 -0.952 0.000 1.149 71 G HN 0.402 nan 8.290 nan 0.000 0.512 72 Y N -0.078 119.981 120.300 -0.403 0.000 2.513 72 Y HA 0.707 5.269 4.550 0.019 0.000 0.340 72 Y C -0.629 175.326 175.900 0.092 0.000 1.055 72 Y CA -0.913 57.137 58.100 -0.083 0.000 1.020 72 Y CB 2.083 40.543 38.460 0.000 0.000 1.301 72 Y HN 0.690 nan 8.280 nan 0.000 0.453 73 S N 5.136 120.557 115.700 -0.465 0.000 2.536 73 S HA 0.715 5.196 4.470 0.019 0.000 0.271 73 S C -2.118 172.412 174.600 -0.116 0.000 1.134 73 S CA -0.471 57.570 58.200 -0.266 0.000 0.897 73 S CB 0.663 63.915 63.200 0.087 0.000 1.094 73 S HN 0.811 nan 8.310 nan 0.000 0.473 74 Y N 2.318 122.612 120.300 -0.009 0.000 2.545 74 Y HA 0.867 5.427 4.550 0.018 0.000 0.348 74 Y C -1.543 174.268 175.900 -0.149 0.000 1.002 74 Y CA -1.669 56.433 58.100 0.004 0.000 1.039 74 Y CB 0.773 39.177 38.460 -0.093 0.000 1.271 74 Y HN 0.534 nan 8.280 nan 0.000 0.467 75 L N 3.955 124.997 121.223 -0.301 0.000 2.307 75 L HA 0.674 5.026 4.340 0.019 0.000 0.284 75 L C -1.661 174.965 176.870 -0.407 0.000 1.023 75 L CA -0.841 53.579 54.840 -0.701 0.000 0.810 75 L CB 1.433 42.517 42.059 -1.625 0.000 1.231 75 L HN 0.815 nan 8.230 nan 0.000 0.423 76 L N 6.022 127.069 121.223 -0.294 0.000 2.343 76 L HA 0.570 4.922 4.340 0.019 0.000 0.278 76 L C -1.428 175.180 176.870 -0.436 0.000 0.996 76 L CA -0.169 54.496 54.840 -0.292 0.000 0.831 76 L CB 1.319 43.323 42.059 -0.092 0.000 1.232 76 L HN 0.519 nan 8.230 nan 0.000 0.413 77 L N 5.586 126.482 121.223 -0.545 0.000 2.295 77 L HA 0.532 4.883 4.340 0.019 0.000 0.281 77 L C -0.048 176.617 176.870 -0.341 0.000 1.018 77 L CA -0.704 53.735 54.840 -0.670 0.000 0.841 77 L CB 0.919 42.440 42.059 -0.897 0.000 1.218 77 L HN 0.531 nan 8.230 nan 0.000 0.424 78 K N 1.878 122.160 120.400 -0.196 0.000 2.090 78 K HA 0.288 4.619 4.320 0.019 0.000 0.250 78 K C -0.097 176.477 176.600 -0.044 0.000 1.004 78 K CA -0.776 55.453 56.287 -0.097 0.000 0.919 78 K CB 0.897 33.370 32.500 -0.045 0.000 1.045 78 K HN 0.483 nan 8.250 nan 0.000 0.471 79 E N 1.159 121.339 120.200 -0.033 0.000 2.246 79 E HA -0.235 4.127 4.350 0.019 0.000 0.173 79 E C -0.837 175.770 176.600 0.012 0.000 1.532 79 E CA -0.073 56.324 56.400 -0.006 0.000 0.672 79 E CB -0.774 28.936 29.700 0.016 0.000 1.078 79 E HN 0.197 nan 8.360 nan 0.000 0.338 80 L N 1.671 122.886 121.223 -0.014 0.000 2.455 80 L HA 0.058 4.409 4.340 0.019 0.000 0.272 80 L C 0.706 177.598 176.870 0.037 0.000 1.174 80 L CA 1.093 55.931 54.840 -0.004 0.000 0.869 80 L CB 0.835 42.866 42.059 -0.046 0.000 1.130 80 L HN 0.258 nan 8.230 nan 0.000 0.474 81 Q N 2.702 122.546 119.800 0.073 0.000 2.385 81 Q HA 0.324 4.675 4.340 0.019 0.000 0.262 81 Q C 0.710 176.765 176.000 0.092 0.000 1.050 81 Q CA -0.987 54.866 55.803 0.082 0.000 0.903 81 Q CB 1.513 30.310 28.738 0.098 0.000 1.325 81 Q HN 0.494 nan 8.270 nan 0.000 0.485 82 M N 0.553 120.204 119.600 0.084 0.000 2.175 82 M HA -0.125 4.367 4.480 0.019 0.000 0.264 82 M C 1.646 178.019 176.300 0.122 0.000 1.063 82 M CA 1.762 57.114 55.300 0.086 0.000 1.119 82 M CB -0.994 31.641 32.600 0.058 0.000 1.377 82 M HN 0.573 nan 8.290 nan 0.000 0.415 83 K N -0.355 120.127 120.400 0.137 0.000 2.283 83 K HA -0.128 4.204 4.320 0.019 0.000 0.202 83 K C 0.957 177.743 176.600 0.310 0.000 1.048 83 K CA 1.240 57.648 56.287 0.202 0.000 0.948 83 K CB -0.480 32.113 32.500 0.156 0.000 0.742 83 K HN 0.216 nan 8.250 nan 0.000 0.458 84 D N 1.608 122.159 120.400 0.252 0.000 2.309 84 D HA -0.065 4.586 4.640 0.019 0.000 0.212 84 D C 0.273 176.736 176.300 0.272 0.000 0.968 84 D CA 0.683 54.864 54.000 0.301 0.000 0.882 84 D CB -0.121 40.817 40.800 0.230 0.000 0.918 84 D HN 0.063 nan 8.370 nan 0.000 0.503 85 S N -0.085 115.736 115.700 0.201 0.000 2.509 85 S HA 0.392 4.873 4.470 0.019 0.000 0.287 85 S C 0.013 174.665 174.600 0.086 0.000 1.248 85 S CA -0.003 58.291 58.200 0.157 0.000 1.089 85 S CB 0.081 63.363 63.200 0.136 0.000 0.900 85 S HN 0.342 nan 8.310 nan 0.000 0.496 86 A N 3.496 126.319 122.820 0.005 0.000 2.456 86 A HA 0.644 4.975 4.320 0.019 0.000 0.294 86 A C -0.638 176.847 177.584 -0.164 0.000 1.057 86 A CA -0.666 51.225 52.037 -0.243 0.000 0.623 86 A CB 0.555 19.099 19.000 -0.759 0.000 1.338 86 A HN 0.628 nan 8.150 nan 0.000 0.464 87 S N -1.169 114.392 115.700 -0.232 0.000 2.617 87 S HA 0.772 5.253 4.470 0.019 0.000 0.283 87 S C -1.517 172.914 174.600 -0.282 0.000 1.189 87 S CA -0.164 57.987 58.200 -0.082 0.000 1.036 87 S CB 0.381 63.581 63.200 0.001 0.000 1.014 87 S HN 0.562 nan 8.310 nan 0.000 0.522 88 Y N 2.674 123.071 120.300 0.162 0.000 2.350 88 Y HA 0.523 5.087 4.550 0.023 0.000 0.338 88 Y C -0.271 175.896 175.900 0.446 0.000 0.961 88 Y CA -0.806 57.471 58.100 0.295 0.000 1.100 88 Y CB 1.321 39.915 38.460 0.223 0.000 1.179 88 Y HN 0.416 nan 8.280 nan 0.000 0.454 89 L N 3.335 124.911 121.223 0.590 0.000 2.307 89 L HA 0.503 4.854 4.340 0.019 0.000 0.284 89 L C -0.618 176.412 176.870 0.266 0.000 1.023 89 L CA -0.733 54.368 54.840 0.435 0.000 0.810 89 L CB 1.577 43.866 42.059 0.383 0.000 1.231 89 L HN 0.654 nan 8.230 nan 0.000 0.423 90 c N 3.488 122.058 118.600 -0.051 0.000 2.285 90 c HA 0.812 5.394 4.570 0.019 0.000 0.335 90 c C 0.480 174.434 174.090 -0.226 0.000 1.267 90 c CA -0.392 55.651 56.329 -0.477 0.000 1.762 90 c CB -0.042 42.146 42.510 -0.537 0.000 2.365 90 c HN 0.872 nan 8.230 nan 0.000 0.527 91 A N 5.039 127.680 122.820 -0.298 0.000 2.365 91 A HA 0.837 5.168 4.320 0.019 0.000 0.318 91 A C -1.215 176.229 177.584 -0.233 0.000 1.091 91 A CA -0.372 51.398 52.037 -0.444 0.000 0.763 91 A CB 1.332 19.790 19.000 -0.903 0.000 1.248 91 A HN 0.738 nan 8.150 nan 0.000 0.442 92 V N 2.549 122.331 119.914 -0.220 0.000 2.577 92 V HA 0.337 4.469 4.120 0.019 0.000 0.303 92 V C -0.439 175.580 176.094 -0.124 0.000 1.042 92 V CA -0.475 61.730 62.300 -0.158 0.000 0.872 92 V CB 1.669 33.416 31.823 -0.127 0.000 0.998 92 V HN 0.985 nan 8.190 nan 0.000 0.423 93 Q N 2.958 122.677 119.800 -0.136 0.000 2.274 93 Q HA 0.779 5.130 4.340 0.019 0.000 0.256 93 Q C -0.225 175.735 176.000 -0.066 0.000 0.927 93 Q CA -0.201 55.577 55.803 -0.043 0.000 0.939 93 Q CB 2.054 30.832 28.738 0.066 0.000 1.201 93 Q HN 0.929 nan 8.270 nan 0.000 0.426 94 A N 1.575 124.392 122.820 -0.004 0.000 2.566 94 A HA 0.460 4.791 4.320 0.019 0.000 0.292 94 A C 0.363 177.769 177.584 -0.295 0.000 1.112 94 A CA -0.639 51.395 52.037 -0.005 0.000 0.707 94 A CB 1.636 20.647 19.000 0.019 0.000 1.302 94 A HN 0.639 nan 8.150 nan 0.000 0.409 95 S N 0.351 115.907 115.700 -0.241 0.000 2.383 95 S HA -0.080 4.401 4.470 0.019 0.000 0.229 95 S C 2.082 176.499 174.600 -0.305 0.000 1.030 95 S CA 2.056 59.990 58.200 -0.444 0.000 1.002 95 S CB -0.633 62.514 63.200 -0.088 0.000 0.829 95 S HN 1.349 nan 8.310 nan 0.000 0.467 96 G N 1.310 110.021 108.800 -0.148 0.000 2.907 96 G HA2 -0.297 3.674 3.960 0.019 0.000 0.235 96 G HA3 -0.297 3.674 3.960 0.019 0.000 0.235 96 G C 1.297 176.132 174.900 -0.109 0.000 1.198 96 G CA 1.392 46.439 45.100 -0.089 0.000 0.766 96 G HN 0.600 nan 8.290 nan 0.000 0.763 97 G N -1.167 107.568 108.800 -0.109 0.000 2.551 97 G HA2 0.321 4.292 3.960 0.019 0.000 0.214 97 G HA3 0.321 4.292 3.960 0.019 0.000 0.214 97 G C 0.768 175.574 174.900 -0.156 0.000 1.250 97 G CA 1.877 46.918 45.100 -0.098 0.000 0.825 97 G HN 1.349 nan 8.290 nan 0.000 0.549 103 I N 3.283 123.870 120.570 0.030 0.000 2.315 103 I HA 0.377 4.558 4.170 0.019 0.000 0.291 103 I C -2.248 173.855 176.117 -0.023 0.000 1.006 103 I CA -2.471 58.836 61.300 0.013 0.000 1.265 103 I CB 0.710 38.710 38.000 0.001 0.000 1.387 103 I HN -0.094 nan 8.210 nan 0.000 0.475 104 P HA -0.014 nan 4.420 nan 0.000 0.256 104 P C -0.854 176.278 177.300 -0.280 0.000 1.173 104 P CA 0.334 63.303 63.100 -0.219 0.000 0.768 104 P CB 0.003 31.500 31.700 -0.338 0.000 0.758 105 T N 4.911 119.301 114.554 -0.272 0.000 2.758 105 T HA 0.436 4.797 4.350 0.019 0.000 0.285 105 T C -0.053 174.512 174.700 -0.225 0.000 0.981 105 T CA -0.187 61.832 62.100 -0.134 0.000 0.965 105 T CB 0.031 68.869 68.868 -0.049 0.000 0.927 105 T HN 0.049 nan 8.240 nan 0.000 0.448 106 F N 1.461 121.395 119.950 -0.026 0.000 2.397 106 F HA 0.600 5.142 4.527 0.024 0.000 0.331 106 F C 1.311 177.107 175.800 -0.007 0.000 1.090 106 F CA -0.551 57.431 58.000 -0.029 0.000 1.065 106 F CB 0.992 39.957 39.000 -0.058 0.000 1.184 106 F HN 0.659 nan 8.300 nan 0.000 0.499 107 G N 1.678 110.577 108.800 0.166 0.000 2.543 107 G HA2 0.263 4.234 3.960 0.019 0.000 0.290 107 G HA3 0.263 4.234 3.960 0.019 0.000 0.290 107 G C 0.745 175.728 174.900 0.137 0.000 1.310 107 G CA -0.669 44.505 45.100 0.124 0.000 1.025 107 G HN 0.698 nan 8.290 nan 0.000 0.502 108 R N -0.216 120.350 120.500 0.111 0.000 2.083 108 R HA 0.143 4.494 4.340 0.019 0.000 0.237 108 R C 1.317 177.684 176.300 0.112 0.000 1.137 108 R CA 1.188 57.346 56.100 0.098 0.000 0.951 108 R CB -0.519 29.833 30.300 0.086 0.000 0.851 108 R HN 1.012 nan 8.270 nan 0.000 0.434 109 G N -0.667 108.221 108.800 0.146 0.000 2.587 109 G HA2 -0.144 3.827 3.960 0.019 0.000 0.686 109 G HA3 -0.144 3.827 3.960 0.019 0.000 0.686 109 G C -0.886 174.126 174.900 0.188 0.000 1.236 109 G CA -0.828 44.382 45.100 0.184 0.000 0.820 109 G HN 0.070 nan 8.290 nan 0.000 0.645 110 T N 1.519 116.220 114.554 0.246 0.000 2.786 110 T HA 0.625 4.986 4.350 0.019 0.000 0.283 110 T C 0.301 175.128 174.700 0.212 0.000 0.992 110 T CA -0.219 62.010 62.100 0.215 0.000 0.954 110 T CB 1.460 70.468 68.868 0.234 0.000 0.934 110 T HN 0.778 nan 8.240 nan 0.000 0.440 111 S N 3.208 118.994 115.700 0.143 0.000 2.439 111 S HA 0.335 4.817 4.470 0.019 0.000 0.282 111 S C -0.190 174.480 174.600 0.116 0.000 1.170 111 S CA -0.676 57.597 58.200 0.123 0.000 1.054 111 S CB 0.126 63.376 63.200 0.084 0.000 0.956 111 S HN 0.509 nan 8.310 nan 0.000 0.490 112 L N 5.940 127.259 121.223 0.161 0.000 2.257 112 L HA 0.513 4.864 4.340 0.019 0.000 0.290 112 L C -0.799 176.109 176.870 0.064 0.000 1.044 112 L CA -0.142 54.758 54.840 0.099 0.000 0.810 112 L CB 0.228 42.361 42.059 0.123 0.000 1.193 112 L HN 0.565 nan 8.230 nan 0.000 0.425 113 I N 6.215 126.779 120.570 -0.010 0.000 2.301 113 I HA 0.204 4.385 4.170 0.019 0.000 0.292 113 I C -0.355 175.696 176.117 -0.110 0.000 1.046 113 I CA -0.617 60.660 61.300 -0.037 0.000 1.282 113 I CB 1.106 39.064 38.000 -0.070 0.000 1.409 113 I HN 0.233 nan 8.210 nan 0.000 0.484 114 V N 6.627 126.536 119.914 -0.007 0.000 2.372 114 V HA 0.117 4.249 4.120 0.019 0.000 0.261 114 V C 0.329 176.479 176.094 0.092 0.000 1.055 114 V CA -0.378 61.927 62.300 0.007 0.000 0.930 114 V CB -0.354 31.499 31.823 0.050 0.000 1.031 114 V HN 0.606 nan 8.190 nan 0.000 0.479 115 H N 6.819 125.908 119.070 0.032 0.000 2.722 115 H HA 0.226 4.792 4.556 0.016 0.000 0.328 115 H C -2.119 173.228 175.328 0.032 0.000 1.067 115 H CA -1.824 54.243 56.048 0.031 0.000 1.447 115 H CB 1.335 31.121 29.762 0.039 0.000 1.469 115 H HN 0.468 nan 8.280 nan 0.000 0.544 116 P HA -0.064 nan 4.420 nan 0.000 0.278 116 P C -1.008 176.342 177.300 0.082 0.000 1.238 116 P CA -0.277 62.861 63.100 0.063 0.000 0.794 116 P CB 0.715 32.395 31.700 -0.033 0.000 0.955 117 Y N 3.664 123.954 120.300 -0.017 0.000 2.486 117 Y HA 0.315 4.876 4.550 0.018 0.000 0.348 117 Y C -0.329 175.545 175.900 -0.044 0.000 1.000 117 Y CA -0.594 57.495 58.100 -0.019 0.000 1.253 117 Y CB -0.315 38.142 38.460 -0.004 0.000 1.140 117 Y HN 0.140 nan 8.280 nan 0.000 0.526 118 I N 7.055 127.335 120.570 -0.483 0.000 2.291 118 I HA 0.101 4.282 4.170 0.019 0.000 0.290 118 I C 1.257 176.921 176.117 -0.755 0.000 1.050 118 I CA 0.140 61.132 61.300 -0.513 0.000 1.245 118 I CB 1.326 39.152 38.000 -0.290 0.000 1.405 118 I HN 0.760 nan 8.210 nan 0.000 0.478 119 Q N 5.165 124.495 119.800 -0.784 0.000 2.020 119 Q HA -0.088 4.264 4.340 0.019 0.000 0.202 119 Q C 0.094 175.971 176.000 -0.206 0.000 0.982 119 Q CA 1.609 57.090 55.803 -0.538 0.000 0.838 119 Q CB 0.277 28.876 28.738 -0.231 0.000 0.899 119 Q HN 0.576 nan 8.270 nan 0.000 0.423 120 N N 2.079 120.702 118.700 -0.127 0.000 2.851 120 N HA 0.297 5.048 4.740 0.019 0.000 0.248 120 N C -2.660 172.830 175.510 -0.033 0.000 1.221 120 N CA -1.130 51.892 53.050 -0.046 0.000 0.847 120 N CB 1.531 40.016 38.487 -0.004 0.000 1.150 120 N HN 0.306 nan 8.380 nan 0.000 0.507 121 P HA 0.129 nan 4.420 nan 0.000 0.267 121 P C -0.517 176.787 177.300 0.008 0.000 1.205 121 P CA 0.151 63.233 63.100 -0.030 0.000 0.765 121 P CB 1.272 32.961 31.700 -0.019 0.000 0.828 122 D N 3.469 123.880 120.400 0.018 0.000 2.552 122 D HA 0.254 4.906 4.640 0.019 0.000 0.285 122 D C -2.505 173.829 176.300 0.056 0.000 1.206 122 D CA -2.003 52.022 54.000 0.043 0.000 0.826 122 D CB 0.339 41.174 40.800 0.057 0.000 1.179 122 D HN 0.079 nan 8.370 nan 0.000 0.508 123 P HA 0.304 nan 4.420 nan 0.000 0.264 123 P C -1.069 176.324 177.300 0.155 0.000 1.229 123 P CA -0.020 63.180 63.100 0.166 0.000 0.780 123 P CB 0.866 32.702 31.700 0.226 0.000 0.808 124 A N 3.404 126.300 122.820 0.126 0.000 2.455 124 A HA 0.586 4.917 4.320 0.019 0.000 0.300 124 A C -0.967 176.477 177.584 -0.234 0.000 1.040 124 A CA -0.614 51.335 52.037 -0.146 0.000 0.697 124 A CB 1.439 20.240 19.000 -0.331 0.000 1.265 124 A HN 0.254 nan 8.150 nan 0.000 0.407 125 V N 2.466 122.160 119.914 -0.365 0.000 2.394 125 V HA 0.483 4.614 4.120 0.019 0.000 0.282 125 V C -1.231 174.643 176.094 -0.366 0.000 1.031 125 V CA -0.273 61.879 62.300 -0.246 0.000 0.881 125 V CB 0.544 32.271 31.823 -0.160 0.000 0.982 125 V HN 0.716 nan 8.190 nan 0.000 0.451 126 Y N 2.402 122.787 120.300 0.142 0.000 2.376 126 Y HA 0.467 5.027 4.550 0.017 0.000 0.340 126 Y C 0.213 176.187 175.900 0.123 0.000 0.965 126 Y CA -0.769 57.397 58.100 0.111 0.000 1.078 126 Y CB 1.703 40.223 38.460 0.100 0.000 1.193 126 Y HN 0.578 nan 8.280 nan 0.000 0.452 127 Q N 3.020 122.973 119.800 0.255 0.000 2.267 127 Q HA 0.540 4.891 4.340 0.019 0.000 0.255 127 Q C -1.678 174.423 176.000 0.169 0.000 0.923 127 Q CA -0.595 55.319 55.803 0.185 0.000 0.925 127 Q CB 0.790 29.600 28.738 0.120 0.000 1.195 127 Q HN 0.674 nan 8.270 nan 0.000 0.417 128 L N 3.067 124.386 121.223 0.159 0.000 2.330 128 L HA 0.576 4.928 4.340 0.019 0.000 0.271 128 L C -0.005 176.925 176.870 0.100 0.000 1.013 128 L CA -0.470 54.439 54.840 0.116 0.000 0.816 128 L CB 1.708 43.836 42.059 0.114 0.000 1.287 128 L HN 0.572 nan 8.230 nan 0.000 0.435 129 R N 0.106 120.648 120.500 0.069 0.000 2.732 129 R HA 0.331 4.683 4.340 0.019 0.000 0.278 129 R C -1.240 175.086 176.300 0.043 0.000 0.976 129 R CA -1.083 55.053 56.100 0.059 0.000 0.963 129 R CB 1.679 32.008 30.300 0.048 0.000 1.150 129 R HN 0.561 nan 8.270 nan 0.000 0.478 130 D N 0.321 120.744 120.400 0.038 0.000 2.348 130 D HA 0.028 4.679 4.640 0.019 0.000 0.253 130 D C 0.418 176.725 176.300 0.012 0.000 1.161 130 D CA 0.549 54.561 54.000 0.020 0.000 0.876 130 D CB 1.362 42.174 40.800 0.019 0.000 1.160 130 D HN 0.330 nan 8.370 nan 0.000 0.459 131 S N 3.194 118.896 115.700 0.002 0.000 2.440 131 S HA 0.143 4.624 4.470 0.019 0.000 0.194 131 S C 0.279 174.876 174.600 -0.005 0.000 0.952 131 S CA 0.261 58.461 58.200 -0.000 0.000 0.898 131 S CB 0.045 63.243 63.200 -0.003 0.000 0.875 131 S HN 0.350 nan 8.310 nan 0.000 0.581 132 K N 1.201 121.594 120.400 -0.012 0.000 2.156 132 K HA 0.639 4.971 4.320 0.019 0.000 0.271 132 K C -0.071 176.516 176.600 -0.022 0.000 0.995 132 K CA 0.281 56.558 56.287 -0.016 0.000 0.890 132 K CB 1.221 33.711 32.500 -0.018 0.000 1.073 132 K HN 0.475 nan 8.250 nan 0.000 0.454 133 S N 0.627 116.316 115.700 -0.019 0.000 3.786 133 S HA -0.145 4.336 4.470 0.019 0.000 0.632 133 S C -0.869 173.721 174.600 -0.016 0.000 2.181 133 S CA 0.117 58.304 58.200 -0.022 0.000 2.807 133 S CB -1.191 61.987 63.200 -0.035 0.000 0.312 133 S HN 0.649 nan 8.310 nan 0.000 1.420 134 S N 0.832 116.520 115.700 -0.020 0.000 2.570 134 S HA 0.851 5.332 4.470 0.019 0.000 0.286 134 S C -0.123 174.471 174.600 -0.009 0.000 1.099 134 S CA 0.020 58.216 58.200 -0.008 0.000 0.913 134 S CB 2.415 65.614 63.200 -0.001 0.000 1.085 134 S HN 0.895 nan 8.310 nan 0.000 0.480 135 D N -0.124 120.284 120.400 0.012 0.000 5.524 135 D HA 0.150 4.802 4.640 0.019 0.000 0.350 135 D C -0.213 176.122 176.300 0.057 0.000 1.919 135 D CA -0.143 53.877 54.000 0.033 0.000 1.021 135 D CB -0.231 40.576 40.800 0.013 0.000 1.772 135 D HN 0.340 nan 8.370 nan 0.000 0.685 136 K N -1.298 119.149 120.400 0.078 0.000 3.098 136 K HA 0.294 4.625 4.320 0.019 0.000 0.258 136 K C -0.490 176.176 176.600 0.111 0.000 2.409 136 K CA 0.825 57.169 56.287 0.095 0.000 1.470 136 K CB 0.212 32.785 32.500 0.122 0.000 2.673 136 K HN 0.470 nan 8.250 nan 0.000 0.463 137 S N -0.134 115.665 115.700 0.165 0.000 2.656 137 S HA 0.737 5.219 4.470 0.019 0.000 0.273 137 S C -1.203 173.557 174.600 0.266 0.000 1.168 137 S CA -0.653 57.661 58.200 0.189 0.000 0.817 137 S CB 2.325 65.641 63.200 0.192 0.000 1.146 137 S HN -0.093 nan 8.310 nan 0.000 0.475 138 V N 0.516 120.588 119.914 0.263 0.000 2.808 138 V HA 0.483 4.615 4.120 0.019 0.000 0.308 138 V C -0.859 175.431 176.094 0.326 0.000 1.099 138 V CA -0.668 61.832 62.300 0.333 0.000 0.920 138 V CB 1.646 33.611 31.823 0.237 0.000 1.014 138 V HN 1.240 nan 8.190 nan 0.000 0.425 139 c N 5.656 124.494 118.600 0.398 0.000 2.307 139 c HA 0.650 5.231 4.570 0.019 0.000 0.340 139 c C -0.031 174.323 174.090 0.440 0.000 1.275 139 c CA -0.643 55.908 56.329 0.369 0.000 1.811 139 c CB 0.477 43.193 42.510 0.344 0.000 2.372 139 c HN 0.669 nan 8.230 nan 0.000 0.531 140 L N 4.751 126.209 121.223 0.393 0.000 2.295 140 L HA 0.521 4.873 4.340 0.019 0.000 0.281 140 L C -0.750 176.350 176.870 0.383 0.000 1.018 140 L CA -0.230 54.844 54.840 0.390 0.000 0.841 140 L CB 0.146 42.401 42.059 0.327 0.000 1.218 140 L HN 0.617 nan 8.230 nan 0.000 0.424 141 F N 4.794 124.831 119.950 0.145 0.000 2.405 141 F HA 0.506 5.043 4.527 0.018 0.000 0.358 141 F C 0.292 176.159 175.800 0.111 0.000 1.151 141 F CA -0.111 57.834 58.000 -0.092 0.000 1.161 141 F CB 0.356 38.934 39.000 -0.702 0.000 1.245 141 F HN 0.596 nan 8.300 nan 0.000 0.545 142 T N 3.227 117.824 114.554 0.072 0.000 2.927 142 T HA 0.319 4.680 4.350 0.019 0.000 0.286 142 T C -0.154 174.372 174.700 -0.290 0.000 1.040 142 T CA -0.312 61.699 62.100 -0.149 0.000 1.010 142 T CB 0.894 69.805 68.868 0.073 0.000 1.177 142 T HN 0.545 nan 8.240 nan 0.000 0.546 143 D N -0.022 120.162 120.400 -0.359 0.000 3.039 143 D HA -0.157 4.494 4.640 0.019 0.000 0.222 143 D C 0.051 176.188 176.300 -0.272 0.000 1.179 143 D CA 1.226 55.078 54.000 -0.247 0.000 0.880 143 D CB -1.811 38.985 40.800 -0.007 0.000 1.115 143 D HN 0.478 nan 8.370 nan 0.000 0.416 144 F N 1.131 120.870 119.950 -0.351 0.000 2.368 144 F HA 0.478 5.015 4.527 0.016 0.000 0.308 144 F C 0.993 176.642 175.800 -0.251 0.000 1.198 144 F CA -1.347 56.453 58.000 -0.333 0.000 1.130 144 F CB 0.328 38.995 39.000 -0.554 0.000 1.300 144 F HN -0.203 nan 8.300 nan 0.000 0.537 145 D N -0.887 119.586 120.400 0.122 0.000 2.354 145 D HA 0.212 4.863 4.640 0.019 0.000 0.247 145 D C 0.673 176.995 176.300 0.036 0.000 1.138 145 D CA -0.594 53.410 54.000 0.007 0.000 0.958 145 D CB 1.096 41.898 40.800 0.004 0.000 1.144 145 D HN 0.479 nan 8.370 nan 0.000 0.458 146 S N -0.497 115.142 115.700 -0.101 0.000 2.442 146 S HA -0.138 4.343 4.470 0.019 0.000 0.236 146 S C 1.476 175.900 174.600 -0.292 0.000 1.007 146 S CA 0.735 58.756 58.200 -0.298 0.000 0.965 146 S CB -0.203 62.789 63.200 -0.347 0.000 0.773 146 S HN 0.473 nan 8.310 nan 0.000 0.504 147 Q N 0.819 120.577 119.800 -0.071 0.000 2.432 147 Q HA 0.133 4.485 4.340 0.019 0.000 0.205 147 Q C 0.384 176.385 176.000 0.001 0.000 0.945 147 Q CA 0.382 56.184 55.803 -0.000 0.000 0.924 147 Q CB -0.713 28.048 28.738 0.039 0.000 1.016 147 Q HN 0.353 nan 8.270 nan 0.000 0.503 148 T N 2.927 117.474 114.554 -0.011 0.000 2.834 148 T HA 0.141 4.502 4.350 0.019 0.000 0.298 148 T C 0.303 174.936 174.700 -0.111 0.000 0.966 148 T CA -0.357 61.691 62.100 -0.086 0.000 1.141 148 T CB 0.280 69.009 68.868 -0.232 0.000 0.905 148 T HN 0.047 nan 8.240 nan 0.000 0.535 149 N N 2.625 121.282 118.700 -0.072 0.000 2.458 149 N HA 0.239 4.990 4.740 0.019 0.000 0.270 149 N C -0.636 174.841 175.510 -0.055 0.000 1.102 149 N CA -0.286 52.744 53.050 -0.032 0.000 0.967 149 N CB 1.148 39.638 38.487 0.004 0.000 1.078 149 N HN 0.292 nan 8.380 nan 0.000 0.471 150 V N 2.150 122.057 119.914 -0.012 0.000 2.311 150 V HA 0.188 4.319 4.120 0.019 0.000 0.275 150 V C 0.496 176.650 176.094 0.101 0.000 1.022 150 V CA -0.684 61.657 62.300 0.068 0.000 0.830 150 V CB 0.782 32.681 31.823 0.125 0.000 1.012 150 V HN 0.577 nan 8.190 nan 0.000 0.452 151 S N 3.850 119.607 115.700 0.095 0.000 2.576 151 S HA 0.150 4.631 4.470 0.019 0.000 0.272 151 S C 0.246 174.879 174.600 0.056 0.000 1.352 151 S CA -0.384 57.852 58.200 0.059 0.000 1.021 151 S CB 0.523 63.744 63.200 0.035 0.000 0.887 151 S HN 0.700 nan 8.310 nan 0.000 0.542 152 Q N 1.256 121.073 119.800 0.029 0.000 2.382 152 Q HA 0.202 4.553 4.340 0.019 0.000 0.229 152 Q C 0.391 176.370 176.000 -0.034 0.000 1.006 152 Q CA -0.099 55.711 55.803 0.011 0.000 0.916 152 Q CB 0.901 29.646 28.738 0.012 0.000 1.235 152 Q HN 0.870 nan 8.270 nan 0.000 0.512 153 S N 0.843 116.505 115.700 -0.063 0.000 2.589 153 S HA 0.345 4.826 4.470 0.019 0.000 0.265 153 S C -0.100 174.413 174.600 -0.144 0.000 1.342 153 S CA -0.407 57.709 58.200 -0.139 0.000 1.005 153 S CB 1.119 64.203 63.200 -0.194 0.000 0.909 153 S HN 0.383 nan 8.310 nan 0.000 0.555 154 K N -0.168 120.119 120.400 -0.189 0.000 2.331 154 K HA 0.350 4.681 4.320 0.019 0.000 0.238 154 K C -0.204 176.273 176.600 -0.204 0.000 1.058 154 K CA -0.492 55.699 56.287 -0.159 0.000 0.871 154 K CB 0.513 32.938 32.500 -0.126 0.000 1.292 154 K HN 0.824 nan 8.250 nan 0.000 0.470 155 D N 0.172 120.480 120.400 -0.153 0.000 2.913 155 D HA -0.317 4.335 4.640 0.019 0.000 0.228 155 D C -0.367 175.818 176.300 -0.191 0.000 1.180 155 D CA 1.366 55.276 54.000 -0.150 0.000 0.761 155 D CB -1.396 39.324 40.800 -0.134 0.000 1.085 155 D HN 0.593 nan 8.370 nan 0.000 0.420 156 S N -1.180 114.388 115.700 -0.221 0.000 2.314 156 S HA -0.285 4.197 4.470 0.019 0.000 0.232 156 S C 0.554 174.913 174.600 -0.401 0.000 1.223 156 S CA 1.901 59.964 58.200 -0.229 0.000 1.673 156 S CB -1.082 62.048 63.200 -0.116 0.000 2.201 156 S HN 0.569 nan 8.310 nan 0.000 0.619 157 D N 0.298 120.433 120.400 -0.443 0.000 2.398 157 D HA 0.365 5.016 4.640 0.019 0.000 0.210 157 D C -0.039 175.788 176.300 -0.789 0.000 1.094 157 D CA 0.288 53.984 54.000 -0.507 0.000 0.839 157 D CB 0.615 41.263 40.800 -0.254 0.000 0.963 157 D HN 0.362 nan 8.370 nan 0.000 0.506 158 V N 1.188 120.575 119.914 -0.878 0.000 2.555 158 V HA 0.356 4.488 4.120 0.019 0.000 0.302 158 V C -1.022 174.438 176.094 -1.057 0.000 1.038 158 V CA -0.823 60.949 62.300 -0.880 0.000 0.887 158 V CB 1.519 33.051 31.823 -0.484 0.000 0.991 158 V HN -0.060 nan 8.190 nan 0.000 0.434 159 Y N 4.410 124.285 120.300 -0.707 0.000 2.376 159 Y HA 0.725 5.291 4.550 0.027 0.000 0.340 159 Y C -0.097 175.458 175.900 -0.576 0.000 0.965 159 Y CA -0.809 56.816 58.100 -0.791 0.000 1.078 159 Y CB 1.696 39.253 38.460 -1.505 0.000 1.193 159 Y HN 0.409 nan 8.280 nan 0.000 0.452 160 I N 3.189 123.647 120.570 -0.187 0.000 2.466 160 I HA 0.371 4.552 4.170 0.019 0.000 0.289 160 I C -0.076 176.085 176.117 0.073 0.000 1.026 160 I CA -0.748 60.533 61.300 -0.032 0.000 1.078 160 I CB 2.292 40.261 38.000 -0.052 0.000 1.249 160 I HN 0.694 nan 8.210 nan 0.000 0.429 161 T N 0.343 115.011 114.554 0.190 0.000 2.862 161 T HA 0.268 4.629 4.350 0.019 0.000 0.276 161 T C -0.060 174.766 174.700 0.210 0.000 0.974 161 T CA -0.781 61.446 62.100 0.211 0.000 0.966 161 T CB 1.558 70.594 68.868 0.280 0.000 1.072 161 T HN 0.439 nan 8.240 nan 0.000 0.538 162 D N 0.350 120.857 120.400 0.178 0.000 2.378 162 D HA 0.043 4.694 4.640 0.019 0.000 0.238 162 D C 0.201 176.619 176.300 0.197 0.000 1.180 162 D CA -0.146 53.955 54.000 0.168 0.000 0.895 162 D CB 0.692 41.574 40.800 0.136 0.000 1.192 162 D HN 0.649 nan 8.370 nan 0.000 0.438 163 K N 1.283 121.804 120.400 0.203 0.000 2.448 163 K HA 0.114 4.445 4.320 0.019 0.000 0.278 163 K C -0.838 175.842 176.600 0.133 0.000 1.009 163 K CA -0.226 56.190 56.287 0.216 0.000 0.995 163 K CB 0.296 32.941 32.500 0.242 0.000 0.917 163 K HN 0.387 nan 8.250 nan 0.000 0.481 164 C N 4.076 123.423 119.300 0.078 0.000 2.797 164 C HA 0.593 5.064 4.460 0.019 0.000 0.306 164 C C -1.192 173.780 174.990 -0.030 0.000 1.207 164 C CA -0.685 58.358 59.018 0.042 0.000 1.507 164 C CB 1.259 29.035 27.740 0.060 0.000 2.028 164 C HN 0.614 nan 8.230 nan 0.000 0.475 165 V N 5.789 125.689 119.914 -0.023 0.000 2.435 165 V HA 0.609 4.740 4.120 0.019 0.000 0.290 165 V C -0.235 175.824 176.094 -0.058 0.000 1.030 165 V CA -0.338 61.921 62.300 -0.069 0.000 0.881 165 V CB 1.229 33.026 31.823 -0.043 0.000 0.983 165 V HN 0.821 nan 8.190 nan 0.000 0.445 166 L N 1.753 122.919 121.223 -0.096 0.000 2.354 166 L HA 0.894 5.245 4.340 0.019 0.000 0.269 166 L C -0.732 176.081 176.870 -0.095 0.000 1.005 166 L CA -0.553 54.245 54.840 -0.070 0.000 0.819 166 L CB 1.658 43.686 42.059 -0.051 0.000 1.311 166 L HN 0.537 nan 8.230 nan 0.000 0.423 167 D N 2.498 122.867 120.400 -0.051 0.000 2.469 167 D HA 0.463 5.114 4.640 0.019 0.000 0.251 167 D C -0.845 175.455 176.300 0.001 0.000 1.173 167 D CA -0.299 53.675 54.000 -0.044 0.000 0.882 167 D CB 1.085 41.868 40.800 -0.028 0.000 1.129 167 D HN 0.644 nan 8.370 nan 0.000 0.549 168 M N 3.995 123.616 119.600 0.035 0.000 2.821 168 M HA 0.226 4.717 4.480 0.019 0.000 0.305 168 M C 1.518 177.857 176.300 0.065 0.000 1.466 168 M CA -0.237 55.108 55.300 0.075 0.000 1.526 168 M CB 0.605 33.298 32.600 0.155 0.000 1.321 168 M HN 0.332 nan 8.290 nan 0.000 0.492 169 R N 0.968 121.491 120.500 0.038 0.000 2.115 169 R HA -0.179 4.173 4.340 0.019 0.000 0.239 169 R C 2.362 178.684 176.300 0.037 0.000 1.133 169 R CA 2.373 58.492 56.100 0.032 0.000 0.935 169 R CB -0.528 29.784 30.300 0.020 0.000 0.853 169 R HN 0.766 nan 8.270 nan 0.000 0.433 170 S N 0.451 116.171 115.700 0.032 0.000 2.383 170 S HA -0.160 4.321 4.470 0.019 0.000 0.229 170 S C 1.905 176.526 174.600 0.034 0.000 1.030 170 S CA 1.278 59.494 58.200 0.027 0.000 1.002 170 S CB -0.188 63.023 63.200 0.018 0.000 0.829 170 S HN 0.266 nan 8.310 nan 0.000 0.467 171 M N 0.787 120.418 119.600 0.051 0.000 2.556 171 M HA 0.103 4.595 4.480 0.019 0.000 0.245 171 M C 0.297 176.659 176.300 0.102 0.000 1.128 171 M CA 0.494 55.831 55.300 0.063 0.000 1.069 171 M CB -0.462 32.175 32.600 0.062 0.000 1.469 171 M HN 0.236 nan 8.290 nan 0.000 0.494 172 D N 0.440 120.896 120.400 0.093 0.000 2.751 172 D HA -0.243 4.408 4.640 0.019 0.000 0.233 172 D C -0.800 175.586 176.300 0.143 0.000 1.149 172 D CA 0.525 54.578 54.000 0.090 0.000 0.682 172 D CB -0.757 40.084 40.800 0.069 0.000 1.068 172 D HN 0.314 nan 8.370 nan 0.000 0.429 173 F N 0.772 120.713 119.950 -0.015 0.000 2.458 173 F HA 0.544 5.083 4.527 0.020 0.000 0.336 173 F C -0.267 175.512 175.800 -0.034 0.000 1.114 173 F CA -0.610 57.373 58.000 -0.028 0.000 0.987 173 F CB 1.058 40.039 39.000 -0.031 0.000 1.130 173 F HN -0.223 nan 8.300 nan 0.000 0.458 174 K N 3.800 123.696 120.400 -0.839 0.000 2.318 174 K HA 0.746 5.077 4.320 0.019 0.000 0.249 174 K C -1.181 174.829 176.600 -0.983 0.000 0.942 174 K CA -0.947 54.927 56.287 -0.688 0.000 0.808 174 K CB 2.176 34.470 32.500 -0.344 0.000 1.189 174 K HN 0.693 nan 8.250 nan 0.000 0.428 175 S N 0.798 116.125 115.700 -0.621 0.000 2.596 175 S HA 0.441 4.923 4.470 0.019 0.000 0.270 175 S C -1.140 173.224 174.600 -0.394 0.000 1.155 175 S CA -1.140 56.758 58.200 -0.503 0.000 0.827 175 S CB 1.180 64.135 63.200 -0.407 0.000 1.130 175 S HN 0.481 nan 8.310 nan 0.000 0.467 176 N N 1.258 119.646 118.700 -0.519 0.000 2.508 176 N HA 0.725 5.477 4.740 0.019 0.000 0.285 176 N C -0.784 174.314 175.510 -0.687 0.000 1.144 176 N CA -0.225 52.441 53.050 -0.640 0.000 0.978 176 N CB 1.607 39.487 38.487 -1.012 0.000 1.180 176 N HN 0.944 nan 8.380 nan 0.000 0.484 177 S N -1.228 114.210 115.700 -0.435 0.000 2.543 177 S HA 0.772 5.253 4.470 0.019 0.000 0.273 177 S C -1.307 173.330 174.600 0.063 0.000 1.152 177 S CA -1.015 57.064 58.200 -0.201 0.000 0.910 177 S CB 1.291 64.450 63.200 -0.069 0.000 1.105 177 S HN 0.667 nan 8.310 nan 0.000 0.465 178 A N 2.006 124.975 122.820 0.249 0.000 2.384 178 A HA 0.930 5.261 4.320 0.019 0.000 0.312 178 A C -0.828 177.013 177.584 0.428 0.000 1.113 178 A CA -0.923 51.338 52.037 0.375 0.000 0.779 178 A CB 1.674 20.982 19.000 0.513 0.000 1.307 178 A HN 1.169 nan 8.150 nan 0.000 0.436 179 V N 0.235 120.404 119.914 0.426 0.000 2.628 179 V HA 0.796 4.928 4.120 0.019 0.000 0.306 179 V C 0.142 176.532 176.094 0.494 0.000 1.045 179 V CA -0.037 62.539 62.300 0.460 0.000 0.905 179 V CB 1.680 33.746 31.823 0.405 0.000 0.997 179 V HN 1.426 nan 8.190 nan 0.000 0.436 180 A N 4.264 127.386 122.820 0.503 0.000 2.381 180 A HA 0.899 5.230 4.320 0.019 0.000 0.299 180 A C -1.478 176.412 177.584 0.510 0.000 1.049 180 A CA -0.551 51.696 52.037 0.351 0.000 0.715 180 A CB 1.223 20.299 19.000 0.127 0.000 1.222 180 A HN 1.303 nan 8.150 nan 0.000 0.428 181 W N 1.308 122.706 121.300 0.164 0.000 3.167 181 W HA 0.812 5.477 4.660 0.010 0.000 0.324 181 W C -0.882 175.482 176.519 -0.257 0.000 1.230 181 W CA -0.641 56.740 57.345 0.059 0.000 1.184 181 W CB 1.230 30.751 29.460 0.101 0.000 1.414 181 W HN 1.041 nan 8.180 nan 0.000 0.551 182 S N 1.781 117.203 115.700 -0.464 0.000 2.543 182 S HA 0.349 4.830 4.470 0.019 0.000 0.271 182 S C -1.599 172.866 174.600 -0.224 0.000 1.148 182 S CA -0.772 57.025 58.200 -0.671 0.000 0.914 182 S CB 0.734 62.983 63.200 -1.586 0.000 1.096 182 S HN 0.509 nan 8.310 nan 0.000 0.471 183 N N 3.216 121.891 118.700 -0.043 0.000 3.188 183 N HA 0.391 5.142 4.740 0.019 0.000 0.279 183 N C -0.766 174.736 175.510 -0.014 0.000 1.213 183 N CA -0.176 52.893 53.050 0.032 0.000 1.138 183 N CB 0.463 39.008 38.487 0.096 0.000 1.417 183 N HN 0.510 nan 8.380 nan 0.000 0.526 184 K N -0.740 119.653 120.400 -0.012 0.000 2.557 184 K HA 0.176 4.507 4.320 0.019 0.000 0.261 184 K C 0.429 177.089 176.600 0.100 0.000 0.932 184 K CA -0.437 55.860 56.287 0.018 0.000 0.829 184 K CB 0.851 33.331 32.500 -0.034 0.000 1.358 184 K HN 0.203 nan 8.250 nan 0.000 0.430 185 S N 1.051 116.800 115.700 0.081 0.000 2.428 185 S HA -0.073 4.409 4.470 0.019 0.000 0.230 185 S C 0.209 174.869 174.600 0.099 0.000 1.014 185 S CA 0.990 59.244 58.200 0.090 0.000 0.957 185 S CB -0.277 62.957 63.200 0.056 0.000 0.784 185 S HN 0.660 nan 8.310 nan 0.000 0.499 186 D N 1.285 121.739 120.400 0.091 0.000 3.032 186 D HA 0.376 5.028 4.640 0.019 0.000 0.241 186 D C -0.884 175.515 176.300 0.165 0.000 1.196 186 D CA 0.081 54.131 54.000 0.083 0.000 0.927 186 D CB -0.660 40.166 40.800 0.045 0.000 1.129 186 D HN 0.489 nan 8.370 nan 0.000 0.458 187 F N 0.801 120.739 119.950 -0.020 0.000 2.915 187 F HA 0.516 5.054 4.527 0.019 0.000 0.350 187 F C -1.406 174.391 175.800 -0.006 0.000 1.248 187 F CA -0.843 57.142 58.000 -0.026 0.000 1.084 187 F CB 0.818 39.804 39.000 -0.024 0.000 1.391 187 F HN 0.034 nan 8.300 nan 0.000 0.548 188 A N 4.149 126.661 122.820 -0.513 0.000 2.356 188 A HA 0.587 4.919 4.320 0.019 0.000 0.323 188 A C 0.197 177.401 177.584 -0.635 0.000 1.119 188 A CA -0.575 51.183 52.037 -0.466 0.000 0.790 188 A CB 0.950 19.823 19.000 -0.212 0.000 1.273 188 A HN 0.970 nan 8.150 nan 0.000 0.452 189 c N 1.071 119.423 118.600 -0.413 0.000 2.928 189 c HA 0.207 4.789 4.570 0.019 0.000 0.291 189 c C 2.218 176.225 174.090 -0.139 0.000 1.260 189 c CA 1.326 57.492 56.329 -0.272 0.000 1.756 189 c CB -1.034 41.429 42.510 -0.078 0.000 2.125 189 c HN 0.970 nan 8.230 nan 0.000 0.467 190 A N 2.159 124.929 122.820 -0.083 0.000 3.152 190 A HA 0.144 4.475 4.320 0.019 0.000 0.280 190 A C 0.860 178.398 177.584 -0.076 0.000 2.009 190 A CA 1.101 53.100 52.037 -0.064 0.000 1.494 190 A CB -1.108 17.853 19.000 -0.065 0.000 0.941 190 A HN 0.949 nan 8.150 nan 0.000 0.601 191 N N -1.026 117.637 118.700 -0.062 0.000 2.303 191 N HA -0.081 4.670 4.740 0.019 0.000 0.315 191 N C 0.614 176.072 175.510 -0.087 0.000 1.322 191 N CA 0.405 53.410 53.050 -0.074 0.000 1.935 191 N CB -0.629 37.800 38.487 -0.096 0.000 1.856 191 N HN 0.582 nan 8.380 nan 0.000 0.989 192 A N 0.588 123.331 122.820 -0.128 0.000 2.346 192 A HA 0.470 4.802 4.320 0.019 0.000 0.242 192 A C -0.436 176.798 177.584 -0.584 0.000 1.323 192 A CA 0.119 51.976 52.037 -0.299 0.000 0.940 192 A CB -1.113 17.684 19.000 -0.338 0.000 0.943 192 A HN 0.296 nan 8.150 nan 0.000 0.501 193 F N 0.594 120.455 119.950 -0.149 0.000 2.576 193 F HA 0.215 4.751 4.527 0.015 0.000 0.365 193 F C 0.238 175.951 175.800 -0.145 0.000 1.506 193 F CA -1.058 56.838 58.000 -0.174 0.000 1.113 193 F CB 0.256 39.039 39.000 -0.363 0.000 1.293 193 F HN 0.156 nan 8.300 nan 0.000 0.540 194 N N 0.000 118.691 118.700 -0.014 0.000 1.763 194 N HA 0.000 4.751 4.740 0.019 0.000 0.220 194 N CA 0.000 53.040 53.050 -0.017 0.000 0.885 194 N CB 0.000 38.465 38.487 -0.036 0.000 1.341 194 N HN 0.000 nan 8.380 nan 0.000 0.667