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 1hrn_1_A DATA FIRST_RESID -2 DATA SEQUENCE GNTTSSVILT NYMDTQYYGE IGIGTPPQTF KVVFDTGSSN VWVPSSKcLY DATA SEQUENCE TAcVYHKLFD ASDSSSYKHN GTELTLRYST GTVSGFLSQD IITVGGITVT DATA SEQUENCE XQMFGEVTEM PALPFMLAEF DGVVGMGFIE QAIGRVTPIF DNIISQGVLK DATA SEQUENCE EDVFSFYYNR DSSLGGQIVL GGSDPQHYEG NFHYINLIKT GVWQIQMKGV DATA SEQUENCE SVGSSTLLcE DGcLALVDTG ASYISGSTSS IEKLMEALGA KKRXLFDYVV DATA SEQUENCE KcNEGPTLPD ISFHLGGKEY TLTSADYVFQ EKKLcTLAIH AMDIPPPTGP DATA SEQUENCE TWALGATFIR KFYTEFDRRN NRIGFALAR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f -2 G HA2 0.000 nan 3.960 nan 0.000 0.244 -2 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 -2 G C 0.000 174.914 174.900 0.023 0.000 0.946 -2 G CA 0.000 45.110 45.100 0.016 0.000 0.502 -1 N N -0.726 117.989 118.700 0.024 0.000 2.184 -1 N HA 0.127 4.867 4.740 -0.000 0.000 0.234 -1 N C -0.368 175.162 175.510 0.033 0.000 1.282 -1 N CA -0.022 53.045 53.050 0.028 0.000 0.877 -1 N CB 1.121 39.621 38.487 0.023 0.000 1.184 -1 N HN 0.371 nan 8.380 nan 0.000 0.510 0 T N 0.389 114.964 114.554 0.034 0.000 2.909 0 T HA 0.317 4.667 4.350 -0.000 0.000 0.289 0 T C -0.502 174.231 174.700 0.055 0.000 1.005 0 T CA 0.508 62.632 62.100 0.039 0.000 1.084 0 T CB 1.730 70.617 68.868 0.032 0.000 0.975 0 T HN -0.037 nan 8.240 nan 0.000 0.509 1 T N 1.953 116.541 114.554 0.056 0.000 2.991 1 T HA 0.514 4.864 4.350 -0.000 0.000 0.303 1 T C -0.912 173.823 174.700 0.059 0.000 1.015 1 T CA -0.567 61.576 62.100 0.072 0.000 1.007 1 T CB 1.507 70.421 68.868 0.077 0.000 1.034 1 T HN 0.534 nan 8.240 nan 0.000 0.446 2 S N 2.360 118.097 115.700 0.063 0.000 2.513 2 S HA 0.815 5.285 4.470 -0.000 0.000 0.299 2 S C -0.415 174.195 174.600 0.017 0.000 1.087 2 S CA -0.549 57.674 58.200 0.039 0.000 1.012 2 S CB 1.055 64.277 63.200 0.036 0.000 1.044 2 S HN 0.822 nan 8.310 nan 0.000 0.485 3 S N 2.884 118.584 115.700 0.000 0.000 2.536 3 S HA 0.791 5.261 4.470 -0.000 0.000 0.298 3 S C -1.110 173.449 174.600 -0.068 0.000 1.083 3 S CA -0.646 57.536 58.200 -0.030 0.000 0.995 3 S CB 1.410 64.617 63.200 0.012 0.000 1.058 3 S HN 0.633 nan 8.310 nan 0.000 0.488 4 V N 3.654 123.477 119.914 -0.151 0.000 2.384 4 V HA 0.427 4.546 4.120 -0.000 0.000 0.287 4 V C -0.503 175.519 176.094 -0.120 0.000 1.020 4 V CA -0.877 61.320 62.300 -0.170 0.000 0.850 4 V CB 1.101 32.693 31.823 -0.384 0.000 0.987 4 V HN 0.821 nan 8.190 nan 0.000 0.436 5 I N 5.840 126.386 120.570 -0.040 0.000 2.575 5 I HA 0.365 4.535 4.170 -0.000 0.000 0.285 5 I C 0.172 176.285 176.117 -0.007 0.000 1.085 5 I CA -0.191 61.104 61.300 -0.007 0.000 1.403 5 I CB 0.960 38.971 38.000 0.019 0.000 1.409 5 I HN 0.421 nan 8.210 nan 0.000 0.557 6 L N 4.551 125.773 121.223 -0.002 0.000 2.319 6 L HA 0.548 4.888 4.340 -0.000 0.000 0.267 6 L C 0.157 176.965 176.870 -0.102 0.000 1.011 6 L CA -0.730 54.095 54.840 -0.024 0.000 0.818 6 L CB 1.840 43.926 42.059 0.045 0.000 1.316 6 L HN 0.427 nan 8.230 nan 0.000 0.432 7 T N 0.778 115.143 114.554 -0.314 0.000 2.795 7 T HA 0.189 4.539 4.350 -0.000 0.000 0.282 7 T C -0.295 174.072 174.700 -0.554 0.000 0.980 7 T CA -0.384 61.451 62.100 -0.443 0.000 1.012 7 T CB 0.774 69.232 68.868 -0.684 0.000 0.936 7 T HN 0.551 nan 8.240 nan 0.000 0.457 8 N N 2.529 120.995 118.700 -0.390 0.000 2.485 8 N HA 0.213 4.953 4.740 -0.000 0.000 0.243 8 N C -1.288 174.036 175.510 -0.310 0.000 0.987 8 N CA -0.530 52.172 53.050 -0.580 0.000 0.940 8 N CB 0.435 38.661 38.487 -0.435 0.000 1.122 8 N HN 0.566 nan 8.380 nan 0.000 0.509 9 Y N 5.785 125.855 120.300 -0.382 0.000 2.454 9 Y HA 0.225 4.774 4.550 -0.000 0.000 0.345 9 Y C 0.544 176.358 175.900 -0.143 0.000 0.970 9 Y CA -0.331 57.691 58.100 -0.130 0.000 1.204 9 Y CB 0.307 38.831 38.460 0.107 0.000 1.122 9 Y HN 0.685 nan 8.280 nan 0.000 0.514 10 M N 4.802 124.124 119.600 -0.464 0.000 2.545 10 M HA -0.390 4.090 4.480 -0.000 0.000 0.192 10 M C 0.109 176.303 176.300 -0.177 0.000 0.512 10 M CA 1.533 56.595 55.300 -0.397 0.000 0.508 10 M CB -1.116 31.095 32.600 -0.649 0.000 1.844 10 M HN 0.806 nan 8.290 nan 0.000 0.756 11 D N -2.131 118.166 120.400 -0.172 0.000 3.046 11 D HA -0.174 4.466 4.640 -0.000 0.000 0.210 11 D C 1.077 177.422 176.300 0.075 0.000 1.124 11 D CA 1.977 55.976 54.000 -0.000 0.000 0.986 11 D CB -1.003 39.964 40.800 0.279 0.000 1.118 11 D HN 0.828 nan 8.370 nan 0.000 0.416 12 T N -4.455 110.045 114.554 -0.090 0.000 2.954 12 T HA 0.249 4.598 4.350 -0.000 0.000 0.252 12 T C 0.600 175.287 174.700 -0.021 0.000 0.983 12 T CA -0.160 61.903 62.100 -0.063 0.000 0.941 12 T CB 0.685 69.496 68.868 -0.095 0.000 1.141 12 T HN 0.092 nan 8.240 nan 0.000 0.500 13 Q N 0.484 120.262 119.800 -0.037 0.000 2.290 13 Q HA 0.490 4.829 4.340 -0.000 0.000 0.269 13 Q C -2.027 173.923 176.000 -0.082 0.000 1.016 13 Q CA -0.670 55.227 55.803 0.158 0.000 0.754 13 Q CB 2.084 31.143 28.738 0.536 0.000 1.247 13 Q HN 0.428 nan 8.270 nan 0.000 0.451 14 Y N 2.507 122.773 120.300 -0.056 0.000 2.328 14 Y HA 0.479 5.028 4.550 -0.000 0.000 0.337 14 Y C -0.592 175.310 175.900 0.002 0.000 0.966 14 Y CA -0.734 57.237 58.100 -0.214 0.000 1.136 14 Y CB 0.965 39.040 38.460 -0.641 0.000 1.170 14 Y HN 0.499 nan 8.280 nan 0.000 0.470 15 Y N 0.070 120.437 120.300 0.111 0.000 2.625 15 Y HA 0.988 5.538 4.550 -0.000 0.000 0.338 15 Y C -0.380 175.629 175.900 0.182 0.000 1.123 15 Y CA -1.812 56.357 58.100 0.116 0.000 1.046 15 Y CB 1.285 39.767 38.460 0.036 0.000 1.299 15 Y HN 0.650 nan 8.280 nan 0.000 0.464 16 G N 0.142 109.211 108.800 0.447 0.000 2.949 16 G HA2 0.575 4.535 3.960 -0.000 0.000 0.285 16 G HA3 0.575 4.535 3.960 -0.000 0.000 0.285 16 G C -1.892 173.211 174.900 0.338 0.000 1.395 16 G CA -1.036 44.292 45.100 0.382 0.000 0.901 16 G HN 0.599 nan 8.290 nan 0.000 0.519 17 E N -0.906 119.449 120.200 0.260 0.000 2.212 17 E HA 0.640 4.990 4.350 -0.000 0.000 0.268 17 E C -0.388 176.317 176.600 0.175 0.000 0.902 17 E CA -0.595 55.914 56.400 0.181 0.000 0.779 17 E CB 2.071 31.849 29.700 0.130 0.000 1.172 17 E HN 0.626 nan 8.360 nan 0.000 0.409 18 I N -0.999 119.648 120.570 0.128 0.000 2.828 18 I HA 0.886 5.055 4.170 -0.000 0.000 0.302 18 I C -0.224 175.962 176.117 0.115 0.000 1.101 18 I CA -1.076 60.282 61.300 0.095 0.000 1.031 18 I CB 2.487 40.495 38.000 0.014 0.000 1.231 18 I HN 0.500 nan 8.210 nan 0.000 0.427 19 G N 5.509 114.359 108.800 0.082 0.000 2.470 19 G HA2 0.740 4.700 3.960 -0.000 0.000 0.320 19 G HA3 0.740 4.700 3.960 -0.000 0.000 0.320 19 G C -1.010 173.931 174.900 0.068 0.000 1.245 19 G CA -0.710 44.450 45.100 0.100 0.000 0.935 19 G HN 0.616 nan 8.290 nan 0.000 0.476 20 I N 1.758 122.408 120.570 0.134 0.000 2.466 20 I HA 0.700 4.870 4.170 -0.000 0.000 0.289 20 I C 0.586 176.842 176.117 0.232 0.000 1.026 20 I CA -0.393 60.916 61.300 0.016 0.000 1.078 20 I CB 1.827 39.642 38.000 -0.309 0.000 1.249 20 I HN 0.982 nan 8.210 nan 0.000 0.429 21 G N 3.848 112.770 108.800 0.202 0.000 2.661 21 G HA2 -0.103 3.857 3.960 -0.000 0.000 0.685 21 G HA3 -0.103 3.857 3.960 -0.000 0.000 0.685 21 G C -0.708 174.306 174.900 0.191 0.000 1.298 21 G CA -0.952 44.333 45.100 0.307 0.000 0.855 21 G HN 0.558 nan 8.290 nan 0.000 0.560 22 T N 3.651 118.310 114.554 0.174 0.000 2.892 22 T HA 0.659 5.009 4.350 -0.000 0.000 0.311 22 T C -2.153 172.599 174.700 0.087 0.000 1.033 22 T CA -0.513 61.655 62.100 0.113 0.000 0.991 22 T CB 2.237 71.168 68.868 0.105 0.000 0.981 22 T HN 0.642 nan 8.240 nan 0.000 0.457 23 P HA 0.356 nan 4.420 nan 0.000 0.274 23 P C -2.867 174.481 177.300 0.080 0.000 1.256 23 P CA -1.953 61.182 63.100 0.058 0.000 0.795 23 P CB -0.531 31.189 31.700 0.033 0.000 1.038 24 P HA 0.140 nan 4.420 nan 0.000 0.267 24 P C -0.633 176.715 177.300 0.079 0.000 1.205 24 P CA 0.443 63.599 63.100 0.093 0.000 0.765 24 P CB 0.198 31.938 31.700 0.066 0.000 0.828 25 Q N 1.299 121.189 119.800 0.151 0.000 2.347 25 Q HA 0.322 4.662 4.340 -0.000 0.000 0.262 25 Q C -0.251 175.768 176.000 0.032 0.000 0.980 25 Q CA -0.382 55.476 55.803 0.092 0.000 0.867 25 Q CB 1.268 30.186 28.738 0.300 0.000 1.242 25 Q HN 0.325 nan 8.270 nan 0.000 0.453 26 T N 3.074 117.492 114.554 -0.227 0.000 2.856 26 T HA 0.516 4.866 4.350 -0.000 0.000 0.292 26 T C -0.897 173.481 174.700 -0.536 0.000 0.980 26 T CA 0.120 62.100 62.100 -0.200 0.000 1.091 26 T CB 0.180 68.970 68.868 -0.129 0.000 0.936 26 T HN 0.241 nan 8.240 nan 0.000 0.503 27 F N 1.602 121.541 119.950 -0.017 0.000 2.599 27 F HA 0.515 5.042 4.527 -0.000 0.000 0.311 27 F C 0.087 175.866 175.800 -0.035 0.000 1.076 27 F CA -1.328 56.648 58.000 -0.039 0.000 0.937 27 F CB 1.713 40.656 39.000 -0.096 0.000 1.282 27 F HN 0.200 nan 8.300 nan 0.000 0.460 28 K N 1.958 122.434 120.400 0.127 0.000 2.227 28 K HA 0.703 5.023 4.320 -0.000 0.000 0.280 28 K C -1.047 175.558 176.600 0.007 0.000 1.041 28 K CA -0.557 55.792 56.287 0.104 0.000 0.905 28 K CB 1.465 33.964 32.500 -0.002 0.000 1.068 28 K HN 0.465 nan 8.250 nan 0.000 0.470 29 V N -0.524 119.349 119.914 -0.069 0.000 2.876 29 V HA 0.563 4.683 4.120 -0.000 0.000 0.312 29 V C -0.517 175.326 176.094 -0.418 0.000 1.085 29 V CA -1.136 60.944 62.300 -0.366 0.000 0.945 29 V CB 1.872 33.328 31.823 -0.612 0.000 1.017 29 V HN 0.355 nan 8.190 nan 0.000 0.428 30 V N 3.598 123.133 119.914 -0.631 0.000 2.498 30 V HA 0.429 4.549 4.120 -0.000 0.000 0.279 30 V C -0.408 175.438 176.094 -0.414 0.000 1.048 30 V CA 0.038 62.048 62.300 -0.482 0.000 0.967 30 V CB 1.003 32.354 31.823 -0.787 0.000 0.988 30 V HN 0.727 nan 8.190 nan 0.000 0.473 31 F N 3.312 123.229 119.950 -0.056 0.000 2.390 31 F HA 0.358 4.885 4.527 -0.000 0.000 0.361 31 F C 0.321 176.107 175.800 -0.023 0.000 1.124 31 F CA -0.579 57.411 58.000 -0.015 0.000 1.149 31 F CB 0.837 39.881 39.000 0.074 0.000 1.160 31 F HN 0.438 nan 8.300 nan 0.000 0.501 32 D N 2.006 122.391 120.400 -0.025 0.000 2.441 32 D HA 0.132 4.771 4.640 -0.000 0.000 0.231 32 D C 1.012 177.233 176.300 -0.130 0.000 1.073 32 D CA -0.418 53.530 54.000 -0.087 0.000 0.850 32 D CB 1.140 41.895 40.800 -0.075 0.000 1.062 32 D HN 0.538 nan 8.370 nan 0.000 0.524 33 T N 0.075 114.453 114.554 -0.295 0.000 3.113 33 T HA 0.062 4.412 4.350 -0.000 0.000 0.263 33 T C 1.657 176.390 174.700 0.054 0.000 1.143 33 T CA 0.368 62.293 62.100 -0.291 0.000 1.090 33 T CB 0.047 68.391 68.868 -0.873 0.000 0.922 33 T HN 0.336 nan 8.240 nan 0.000 0.521 34 G N 0.907 109.735 108.800 0.047 0.000 2.985 34 G HA2 0.401 4.360 3.960 -0.000 0.000 0.209 34 G HA3 0.401 4.360 3.960 -0.000 0.000 0.209 34 G C 0.342 175.347 174.900 0.174 0.000 1.165 34 G CA 0.161 45.342 45.100 0.135 0.000 0.776 34 G HN 0.817 nan 8.290 nan 0.000 0.541 35 S N -2.177 113.625 115.700 0.169 0.000 2.615 35 S HA 0.573 5.042 4.470 -0.000 0.000 0.269 35 S C -0.081 174.607 174.600 0.146 0.000 1.161 35 S CA -0.107 58.207 58.200 0.190 0.000 0.817 35 S CB 1.618 65.017 63.200 0.332 0.000 1.131 35 S HN -0.006 nan 8.310 nan 0.000 0.467 36 S N 0.222 116.000 115.700 0.131 0.000 2.780 36 S HA 0.366 4.836 4.470 -0.000 0.000 0.248 36 S C -0.339 174.317 174.600 0.094 0.000 1.036 36 S CA -0.454 57.807 58.200 0.102 0.000 1.061 36 S CB -0.381 62.878 63.200 0.099 0.000 1.037 36 S HN 0.686 nan 8.310 nan 0.000 0.584 37 N N 1.009 119.786 118.700 0.127 0.000 2.466 37 N HA 0.574 5.314 4.740 -0.000 0.000 0.294 37 N C -0.922 174.667 175.510 0.132 0.000 1.129 37 N CA -0.457 52.673 53.050 0.132 0.000 0.931 37 N CB 1.275 39.855 38.487 0.155 0.000 1.193 37 N HN -0.092 nan 8.380 nan 0.000 0.500 38 V N 2.144 122.120 119.914 0.102 0.000 2.532 38 V HA 0.616 4.736 4.120 -0.000 0.000 0.295 38 V C -0.656 175.533 176.094 0.158 0.000 1.041 38 V CA -0.562 61.754 62.300 0.027 0.000 0.926 38 V CB 0.736 32.547 31.823 -0.019 0.000 0.992 38 V HN 0.696 nan 8.190 nan 0.000 0.457 39 W N 4.568 125.818 121.300 -0.083 0.000 3.296 39 W HA 0.799 5.459 4.660 -0.000 0.000 0.314 39 W C -1.820 174.580 176.519 -0.198 0.000 1.238 39 W CA -1.107 56.178 57.345 -0.099 0.000 1.193 39 W CB 1.057 30.454 29.460 -0.104 0.000 1.383 39 W HN 0.593 nan 8.180 nan 0.000 0.545 40 V N -1.271 118.683 119.914 0.067 0.000 3.130 40 V HA 0.738 4.858 4.120 -0.000 0.000 0.310 40 V C -2.772 173.422 176.094 0.166 0.000 1.158 40 V CA -3.004 59.211 62.300 -0.141 0.000 1.029 40 V CB 1.754 33.098 31.823 -0.798 0.000 1.057 40 V HN 0.345 nan 8.190 nan 0.000 0.436 41 P HA 0.268 nan 4.420 nan 0.000 0.269 41 P C -0.398 177.008 177.300 0.177 0.000 1.209 41 P CA 0.368 63.569 63.100 0.168 0.000 0.776 41 P CB 0.860 32.674 31.700 0.189 0.000 0.876 42 S N 0.427 116.195 115.700 0.113 0.000 2.593 42 S HA 0.279 4.749 4.470 -0.000 0.000 0.297 42 S C 1.377 176.072 174.600 0.158 0.000 1.112 42 S CA -0.240 58.050 58.200 0.150 0.000 1.043 42 S CB 0.427 63.651 63.200 0.040 0.000 1.054 42 S HN 0.436 nan 8.310 nan 0.000 0.516 43 S N 3.001 118.797 115.700 0.159 0.000 2.507 43 S HA 0.034 4.503 4.470 -0.000 0.000 0.235 43 S C 0.997 175.664 174.600 0.112 0.000 0.988 43 S CA 0.524 58.787 58.200 0.106 0.000 0.944 43 S CB -0.323 62.905 63.200 0.048 0.000 0.762 43 S HN 0.739 nan 8.310 nan 0.000 0.526 44 K N 0.235 120.727 120.400 0.153 0.000 2.444 44 K HA 0.203 4.523 4.320 -0.000 0.000 0.193 44 K C 1.058 177.749 176.600 0.153 0.000 1.024 44 K CA -0.124 56.266 56.287 0.170 0.000 1.077 44 K CB -0.239 32.433 32.500 0.286 0.000 0.833 44 K HN 0.475 nan 8.250 nan 0.000 0.517 45 c N 0.190 118.864 118.600 0.124 0.000 2.757 45 c HA 0.103 4.673 4.570 -0.000 0.000 0.303 45 c C 2.007 176.202 174.090 0.175 0.000 1.745 45 c CA -0.169 56.227 56.329 0.113 0.000 2.052 45 c CB -0.538 42.012 42.510 0.066 0.000 1.970 45 c HN 0.727 nan 8.230 nan 0.000 0.586 46 L N -1.145 120.088 121.223 0.017 0.000 5.276 46 L HA -0.261 4.079 4.340 -0.000 0.000 0.452 46 L C -0.421 176.340 176.870 -0.182 0.000 1.027 46 L CA 1.205 55.989 54.840 -0.094 0.000 0.992 46 L CB -1.370 40.598 42.059 -0.151 0.000 1.651 46 L HN 0.757 nan 8.230 nan 0.000 0.768 47 Y N 0.433 120.766 120.300 0.056 0.000 2.556 47 Y HA 0.098 4.648 4.550 -0.001 0.000 0.352 47 Y C 1.813 177.770 175.900 0.094 0.000 1.006 47 Y CA 0.473 58.613 58.100 0.066 0.000 1.277 47 Y CB 0.864 39.360 38.460 0.060 0.000 1.136 47 Y HN -0.047 nan 8.280 nan 0.000 0.523 48 T N 1.402 116.070 114.554 0.190 0.000 2.759 48 T HA -0.286 4.064 4.350 -0.000 0.000 0.269 48 T C 2.175 177.031 174.700 0.259 0.000 1.042 48 T CA 1.565 63.779 62.100 0.190 0.000 1.140 48 T CB -0.108 68.815 68.868 0.092 0.000 0.864 48 T HN 0.783 nan 8.240 nan 0.000 0.455 49 A N 0.467 123.445 122.820 0.263 0.000 2.024 49 A HA -0.143 4.176 4.320 -0.000 0.000 0.220 49 A C 2.586 180.422 177.584 0.420 0.000 1.164 49 A CA 1.431 53.675 52.037 0.345 0.000 0.643 49 A CB -1.236 17.950 19.000 0.311 0.000 0.806 49 A HN 0.651 nan 8.150 nan 0.000 0.451 50 c N -1.583 117.199 118.600 0.303 0.000 2.468 50 c HA 0.063 4.633 4.570 -0.000 0.000 0.277 50 c C 2.588 176.804 174.090 0.210 0.000 1.400 50 c CA 0.693 57.170 56.329 0.247 0.000 1.770 50 c CB -1.014 41.614 42.510 0.197 0.000 1.905 50 c HN 0.468 nan 8.230 nan 0.000 0.519 51 V N -1.034 119.016 119.914 0.227 0.000 2.591 51 V HA -0.120 4.000 4.120 -0.000 0.000 0.249 51 V C 1.611 177.725 176.094 0.033 0.000 1.053 51 V CA 1.674 64.056 62.300 0.136 0.000 1.068 51 V CB -0.580 31.350 31.823 0.179 0.000 0.689 51 V HN 0.519 nan 8.190 nan 0.000 0.462 52 Y N -1.210 119.068 120.300 -0.037 0.000 2.457 52 Y HA 0.288 4.838 4.550 -0.000 0.000 0.263 52 Y C 0.893 176.514 175.900 -0.465 0.000 1.164 52 Y CA -0.636 57.331 58.100 -0.221 0.000 1.274 52 Y CB -0.188 38.098 38.460 -0.290 0.000 1.097 52 Y HN 0.394 nan 8.280 nan 0.000 0.523 53 H N -1.372 117.760 119.070 0.104 0.000 2.710 53 H HA 0.391 4.946 4.556 -0.000 0.000 0.361 53 H C -0.324 175.031 175.328 0.046 0.000 1.175 53 H CA -1.473 54.612 56.048 0.061 0.000 1.206 53 H CB 1.038 30.848 29.762 0.080 0.000 1.750 53 H HN -0.304 nan 8.280 nan 0.000 0.553 54 K N 1.547 122.043 120.400 0.161 0.000 2.412 54 K HA 0.181 4.500 4.320 -0.000 0.000 0.281 54 K C -1.314 175.454 176.600 0.281 0.000 1.027 54 K CA 0.120 56.443 56.287 0.060 0.000 0.989 54 K CB 0.001 32.386 32.500 -0.191 0.000 0.935 54 K HN 0.448 nan 8.250 nan 0.000 0.475 55 L N 5.313 126.676 121.223 0.233 0.000 2.322 55 L HA 0.433 4.773 4.340 -0.000 0.000 0.281 55 L C -0.280 176.866 176.870 0.460 0.000 1.014 55 L CA -1.238 53.808 54.840 0.343 0.000 0.815 55 L CB 1.026 43.197 42.059 0.186 0.000 1.247 55 L HN 0.583 nan 8.230 nan 0.000 0.421 56 F N 3.151 123.361 119.950 0.434 0.000 2.504 56 F HA 0.147 4.674 4.527 -0.001 0.000 0.369 56 F C 0.283 176.205 175.800 0.203 0.000 1.082 56 F CA -0.063 58.172 58.000 0.392 0.000 1.216 56 F CB 0.490 39.613 39.000 0.205 0.000 1.108 56 F HN 0.390 nan 8.300 nan 0.000 0.554 57 D N 5.373 125.418 120.400 -0.591 0.000 2.461 57 D HA 0.332 4.971 4.640 -0.000 0.000 0.240 57 D C 0.675 176.439 176.300 -0.894 0.000 1.094 57 D CA -0.022 53.672 54.000 -0.511 0.000 0.868 57 D CB 1.574 42.219 40.800 -0.258 0.000 1.062 57 D HN 0.700 nan 8.370 nan 0.000 0.530 58 A N 2.611 124.977 122.820 -0.756 0.000 2.019 58 A HA -0.160 4.159 4.320 -0.000 0.000 0.219 58 A C 1.975 179.262 177.584 -0.495 0.000 1.164 58 A CA 1.763 53.376 52.037 -0.707 0.000 0.644 58 A CB -0.314 18.118 19.000 -0.947 0.000 0.805 58 A HN 0.540 nan 8.150 nan 0.000 0.449 59 S N -0.863 114.638 115.700 -0.331 0.000 2.603 59 S HA -0.045 4.424 4.470 -0.000 0.000 0.229 59 S C 0.547 175.065 174.600 -0.136 0.000 0.972 59 S CA 0.999 59.089 58.200 -0.183 0.000 0.935 59 S CB -0.209 62.921 63.200 -0.117 0.000 0.769 59 S HN 0.486 nan 8.310 nan 0.000 0.536 60 D N 0.998 121.287 120.400 -0.185 0.000 2.395 60 D HA 0.237 4.877 4.640 -0.000 0.000 0.213 60 D C -0.275 175.981 176.300 -0.073 0.000 1.110 60 D CA 0.108 54.039 54.000 -0.115 0.000 0.835 60 D CB 0.919 41.643 40.800 -0.126 0.000 0.965 60 D HN 0.370 nan 8.370 nan 0.000 0.505 61 S N 0.206 115.868 115.700 -0.064 0.000 2.449 61 S HA 0.243 4.712 4.470 -0.000 0.000 0.310 61 S C 1.059 175.749 174.600 0.151 0.000 1.096 61 S CA -0.561 57.684 58.200 0.074 0.000 1.095 61 S CB 1.162 64.480 63.200 0.197 0.000 1.007 61 S HN 0.035 nan 8.310 nan 0.000 0.474 62 S N 2.839 118.623 115.700 0.139 0.000 2.575 62 S HA 0.045 4.515 4.470 -0.000 0.000 0.215 62 S C 1.087 175.785 174.600 0.163 0.000 0.966 62 S CA 0.409 58.691 58.200 0.137 0.000 0.911 62 S CB -0.163 63.090 63.200 0.089 0.000 0.780 62 S HN 0.714 nan 8.310 nan 0.000 0.514 63 S N -0.534 115.290 115.700 0.206 0.000 2.559 63 S HA 0.253 4.723 4.470 -0.000 0.000 0.226 63 S C 0.183 174.936 174.600 0.254 0.000 1.000 63 S CA -0.694 57.620 58.200 0.191 0.000 0.948 63 S CB -0.763 62.530 63.200 0.156 0.000 0.870 63 S HN 0.573 nan 8.310 nan 0.000 0.497 64 Y N 3.892 124.316 120.300 0.206 0.000 2.702 64 Y HA 0.299 4.848 4.550 -0.001 0.000 0.336 64 Y C -0.173 175.838 175.900 0.186 0.000 1.235 64 Y CA 0.081 58.334 58.100 0.256 0.000 1.492 64 Y CB 0.457 39.102 38.460 0.310 0.000 1.308 64 Y HN -0.049 nan 8.280 nan 0.000 0.589 65 K N 6.117 126.215 120.400 -0.503 0.000 2.507 65 K HA 0.115 4.435 4.320 -0.000 0.000 0.252 65 K C -0.874 175.250 176.600 -0.794 0.000 0.943 65 K CA -0.781 55.188 56.287 -0.530 0.000 0.808 65 K CB 1.278 33.663 32.500 -0.191 0.000 1.142 65 K HN 0.858 nan 8.250 nan 0.000 0.426 66 H N 3.055 121.663 119.070 -0.771 0.000 2.771 66 H HA 0.075 4.630 4.556 -0.000 0.000 0.364 66 H C -0.465 174.756 175.328 -0.178 0.000 1.133 66 H CA 1.166 56.973 56.048 -0.401 0.000 1.423 66 H CB 1.091 30.783 29.762 -0.116 0.000 1.425 66 H HN 0.736 nan 8.280 nan 0.000 0.606 67 N N 1.592 119.793 118.700 -0.831 0.000 3.225 67 N HA 0.014 4.754 4.740 -0.000 0.000 0.250 67 N C 1.001 176.056 175.510 -0.758 0.000 0.980 67 N CA 0.822 53.512 53.050 -0.600 0.000 1.117 67 N CB 0.305 38.626 38.487 -0.276 0.000 1.488 67 N HN 0.838 nan 8.380 nan 0.000 0.833 68 G N 0.911 109.441 108.800 -0.451 0.000 2.176 68 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.253 68 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.253 68 G C -0.011 174.840 174.900 -0.082 0.000 0.979 68 G CA 0.798 45.726 45.100 -0.286 0.000 0.641 68 G HN 0.494 nan 8.290 nan 0.000 0.530 69 T N 1.714 116.230 114.554 -0.063 0.000 2.940 69 T HA 0.386 4.735 4.350 -0.000 0.000 0.309 69 T C 0.515 175.237 174.700 0.037 0.000 1.056 69 T CA 0.326 62.414 62.100 -0.020 0.000 1.137 69 T CB 1.197 70.043 68.868 -0.036 0.000 0.976 69 T HN 0.433 nan 8.240 nan 0.000 0.547 70 E N 1.648 121.865 120.200 0.028 0.000 2.366 70 E HA 0.533 4.883 4.350 -0.000 0.000 0.266 70 E C -0.129 176.469 176.600 -0.003 0.000 1.051 70 E CA -0.504 55.921 56.400 0.041 0.000 0.884 70 E CB 0.695 30.412 29.700 0.029 0.000 1.006 70 E HN 0.506 nan 8.360 nan 0.000 0.417 71 L N -1.271 119.935 121.223 -0.028 0.000 2.518 71 L HA 0.669 5.009 4.340 -0.000 0.000 0.257 71 L C -0.998 175.808 176.870 -0.107 0.000 0.980 71 L CA -0.821 53.978 54.840 -0.068 0.000 0.837 71 L CB 2.453 44.467 42.059 -0.075 0.000 1.410 71 L HN 0.284 nan 8.230 nan 0.000 0.410 72 T N 3.038 117.523 114.554 -0.116 0.000 2.841 72 T HA 0.676 5.026 4.350 -0.000 0.000 0.283 72 T C -0.573 174.014 174.700 -0.188 0.000 1.000 72 T CA -0.404 61.606 62.100 -0.151 0.000 0.977 72 T CB 1.654 70.456 68.868 -0.109 0.000 0.979 72 T HN 0.497 nan 8.240 nan 0.000 0.446 73 L N 3.506 124.572 121.223 -0.263 0.000 2.316 73 L HA 0.538 4.878 4.340 -0.000 0.000 0.280 73 L C 0.261 176.864 176.870 -0.444 0.000 1.006 73 L CA -0.758 53.858 54.840 -0.372 0.000 0.836 73 L CB 1.300 43.133 42.059 -0.376 0.000 1.221 73 L HN 0.350 nan 8.230 nan 0.000 0.418 74 R N 3.133 123.373 120.500 -0.435 0.000 2.207 74 R HA 0.502 4.842 4.340 -0.000 0.000 0.334 74 R C -1.250 174.827 176.300 -0.372 0.000 1.013 74 R CA -0.461 55.467 56.100 -0.287 0.000 0.858 74 R CB 0.934 31.148 30.300 -0.143 0.000 1.094 74 R HN 0.370 nan 8.270 nan 0.000 0.457 75 Y N -0.397 119.948 120.300 0.075 0.000 2.602 75 Y HA 0.168 4.718 4.550 -0.000 0.000 0.330 75 Y C 1.619 177.565 175.900 0.076 0.000 1.114 75 Y CA -0.762 57.396 58.100 0.097 0.000 1.182 75 Y CB 1.579 40.133 38.460 0.156 0.000 1.305 75 Y HN 0.493 nan 8.280 nan 0.000 0.502 76 S N -0.476 115.375 115.700 0.251 0.000 2.383 76 S HA -0.185 4.285 4.470 -0.000 0.000 0.229 76 S C 1.510 176.190 174.600 0.133 0.000 1.030 76 S CA 2.049 60.344 58.200 0.158 0.000 1.002 76 S CB -0.546 62.736 63.200 0.137 0.000 0.829 76 S HN 0.873 nan 8.310 nan 0.000 0.467 77 T N -1.750 112.885 114.554 0.135 0.000 3.069 77 T HA 0.565 4.914 4.350 -0.000 0.000 0.252 77 T C 0.549 175.258 174.700 0.016 0.000 1.053 77 T CA 0.258 62.387 62.100 0.049 0.000 0.964 77 T CB 0.678 69.540 68.868 -0.010 0.000 1.005 77 T HN 0.482 nan 8.240 nan 0.000 0.532 78 G N -0.240 108.637 108.800 0.129 0.000 2.328 78 G HA2 0.489 4.448 3.960 -0.000 0.000 0.295 78 G HA3 0.489 4.448 3.960 -0.000 0.000 0.295 78 G C -1.656 173.424 174.900 0.301 0.000 1.413 78 G CA -0.685 44.509 45.100 0.157 0.000 0.817 78 G HN 0.185 nan 8.290 nan 0.000 0.546 79 T N -0.237 114.483 114.554 0.276 0.000 2.912 79 T HA 0.725 5.075 4.350 -0.000 0.000 0.299 79 T C -0.198 174.523 174.700 0.036 0.000 1.052 79 T CA -0.262 61.921 62.100 0.138 0.000 0.996 79 T CB 1.657 70.546 68.868 0.034 0.000 1.070 79 T HN 1.597 nan 8.240 nan 0.000 0.465 80 V N -0.449 119.348 119.914 -0.196 0.000 2.864 80 V HA 0.992 5.112 4.120 -0.000 0.000 0.314 80 V C -0.295 175.557 176.094 -0.403 0.000 1.073 80 V CA -0.733 61.274 62.300 -0.488 0.000 0.956 80 V CB 1.968 33.138 31.823 -1.089 0.000 1.023 80 V HN 0.829 nan 8.190 nan 0.000 0.435 81 S N 0.624 116.093 115.700 -0.385 0.000 2.569 81 S HA 1.012 5.482 4.470 -0.000 0.000 0.280 81 S C -0.018 174.422 174.600 -0.267 0.000 1.111 81 S CA 0.409 58.447 58.200 -0.271 0.000 0.887 81 S CB 1.649 64.745 63.200 -0.174 0.000 1.095 81 S HN 2.027 nan 8.310 nan 0.000 0.476 82 G N 1.614 110.304 108.800 -0.183 0.000 2.498 82 G HA2 0.448 4.408 3.960 -0.000 0.000 0.181 82 G HA3 0.448 4.408 3.960 -0.000 0.000 0.181 82 G C -1.857 173.021 174.900 -0.036 0.000 1.169 82 G CA 0.041 45.048 45.100 -0.154 0.000 0.992 82 G HN 1.286 nan 8.290 nan 0.000 0.490 83 F N -0.735 119.149 119.950 -0.110 0.000 2.645 83 F HA 0.850 5.377 4.527 -0.000 0.000 0.310 83 F C -1.001 174.698 175.800 -0.169 0.000 1.102 83 F CA -1.588 56.343 58.000 -0.115 0.000 0.952 83 F CB 0.989 39.941 39.000 -0.079 0.000 1.326 83 F HN 0.480 nan 8.300 nan 0.000 0.456 84 L N 2.287 123.536 121.223 0.043 0.000 2.395 84 L HA 0.642 4.982 4.340 -0.000 0.000 0.269 84 L C 0.015 176.817 176.870 -0.114 0.000 1.133 84 L CA -0.209 54.545 54.840 -0.143 0.000 0.812 84 L CB 1.489 43.479 42.059 -0.115 0.000 1.125 84 L HN 0.829 nan 8.230 nan 0.000 0.452 85 S N 0.987 116.429 115.700 -0.431 0.000 2.661 85 S HA 0.483 4.952 4.470 -0.000 0.000 0.285 85 S C -1.240 173.110 174.600 -0.416 0.000 1.138 85 S CA -0.681 57.300 58.200 -0.365 0.000 0.855 85 S CB 2.390 65.399 63.200 -0.319 0.000 1.136 85 S HN 0.577 nan 8.310 nan 0.000 0.484 86 Q N 0.909 120.608 119.800 -0.169 0.000 2.356 86 Q HA 0.605 4.944 4.340 -0.000 0.000 0.270 86 Q C -2.026 174.104 176.000 0.217 0.000 1.058 86 Q CA -0.467 55.349 55.803 0.022 0.000 0.802 86 Q CB 1.709 30.426 28.738 -0.035 0.000 1.303 86 Q HN 0.668 nan 8.270 nan 0.000 0.444 87 D N 2.120 122.709 120.400 0.315 0.000 2.713 87 D HA 0.408 5.048 4.640 -0.000 0.000 0.306 87 D C -1.244 175.126 176.300 0.116 0.000 1.299 87 D CA -0.473 53.682 54.000 0.259 0.000 0.823 87 D CB 1.549 42.566 40.800 0.362 0.000 1.353 87 D HN 0.609 nan 8.370 nan 0.000 0.447 88 I N 1.556 122.180 120.570 0.090 0.000 2.396 88 I HA 0.370 4.539 4.170 -0.000 0.000 0.292 88 I C -0.038 176.072 176.117 -0.012 0.000 0.999 88 I CA -0.346 60.980 61.300 0.043 0.000 1.310 88 I CB 1.052 39.091 38.000 0.065 0.000 1.404 88 I HN 0.165 nan 8.210 nan 0.000 0.496 89 I N 4.985 125.534 120.570 -0.034 0.000 2.498 89 I HA 0.322 4.492 4.170 -0.000 0.000 0.290 89 I C -0.517 175.593 176.117 -0.012 0.000 1.032 89 I CA -0.478 60.782 61.300 -0.065 0.000 1.073 89 I CB 2.230 40.153 38.000 -0.128 0.000 1.251 89 I HN 0.475 nan 8.210 nan 0.000 0.426 90 T N 5.222 119.779 114.554 0.006 0.000 2.794 90 T HA 0.477 4.827 4.350 -0.000 0.000 0.280 90 T C -0.612 174.114 174.700 0.043 0.000 0.987 90 T CA -0.592 61.524 62.100 0.027 0.000 0.993 90 T CB 2.094 70.983 68.868 0.035 0.000 0.939 90 T HN 0.361 nan 8.240 nan 0.000 0.449 91 V N 2.570 122.515 119.914 0.052 0.000 2.567 91 V HA 0.655 4.774 4.120 -0.000 0.000 0.298 91 V C 0.502 176.625 176.094 0.048 0.000 1.047 91 V CA 0.329 62.678 62.300 0.080 0.000 0.880 91 V CB 0.732 32.635 31.823 0.134 0.000 1.009 91 V HN 1.226 nan 8.190 nan 0.000 0.429 92 G N 4.532 113.353 108.800 0.034 0.000 2.305 92 G HA2 0.062 4.022 3.960 -0.000 0.000 0.287 92 G HA3 0.062 4.022 3.960 -0.000 0.000 0.287 92 G C 1.494 176.407 174.900 0.021 0.000 1.036 92 G CA 1.062 46.169 45.100 0.011 0.000 0.887 92 G HN 2.674 nan 8.290 nan 0.000 0.505 93 G N -1.662 107.155 108.800 0.028 0.000 2.205 93 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.261 93 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.261 93 G C 0.454 175.369 174.900 0.025 0.000 0.980 93 G CA 0.516 45.631 45.100 0.026 0.000 0.632 93 G HN 1.321 nan 8.290 nan 0.000 0.533 94 I N 1.705 122.292 120.570 0.028 0.000 2.385 94 I HA 0.437 4.607 4.170 -0.000 0.000 0.294 94 I C 0.083 176.215 176.117 0.024 0.000 0.988 94 I CA -0.365 60.950 61.300 0.025 0.000 1.265 94 I CB 1.755 39.771 38.000 0.027 0.000 1.388 94 I HN -0.005 nan 8.210 nan 0.000 0.480 95 T N 5.970 120.536 114.554 0.019 0.000 2.792 95 T HA 0.571 4.921 4.350 -0.000 0.000 0.280 95 T C -0.396 174.311 174.700 0.013 0.000 0.990 95 T CA -0.548 61.563 62.100 0.018 0.000 0.960 95 T CB 1.540 70.421 68.868 0.022 0.000 0.939 95 T HN 0.410 nan 8.240 nan 0.000 0.439 96 V N 0.835 120.755 119.914 0.010 0.000 2.789 96 V HA 0.729 4.849 4.120 -0.000 0.000 0.311 96 V C 0.157 176.259 176.094 0.014 0.000 1.073 96 V CA -0.946 61.358 62.300 0.008 0.000 0.921 96 V CB 1.624 33.449 31.823 0.003 0.000 1.009 96 V HN 0.753 nan 8.190 nan 0.000 0.426 100 M N 4.550 124.209 119.600 0.099 0.000 2.185 100 M HA 0.512 4.992 4.480 -0.000 0.000 0.357 100 M C -0.579 175.785 176.300 0.107 0.000 1.260 100 M CA -0.138 55.194 55.300 0.053 0.000 1.124 100 M CB -0.224 32.368 32.600 -0.012 0.000 1.600 100 M HN 0.647 nan 8.290 nan 0.000 0.467 101 F N 0.122 120.013 119.950 -0.099 0.000 2.664 101 F HA 0.877 5.404 4.527 -0.000 0.000 0.317 101 F C -0.214 175.510 175.800 -0.127 0.000 1.108 101 F CA -1.410 56.518 58.000 -0.120 0.000 0.957 101 F CB 0.919 39.798 39.000 -0.201 0.000 1.365 101 F HN 0.505 nan 8.300 nan 0.000 0.475 102 G N 0.471 109.233 108.800 -0.064 0.000 2.348 102 G HA2 0.481 4.441 3.960 -0.000 0.000 0.312 102 G HA3 0.481 4.441 3.960 -0.000 0.000 0.312 102 G C -1.357 173.400 174.900 -0.239 0.000 1.126 102 G CA -0.678 44.284 45.100 -0.229 0.000 0.865 102 G HN 0.697 nan 8.290 nan 0.000 0.474 103 E N 1.569 121.410 120.200 -0.598 0.000 2.044 103 E HA 0.213 4.562 4.350 -0.000 0.000 0.282 103 E C -0.365 175.903 176.600 -0.554 0.000 1.031 103 E CA -0.364 55.701 56.400 -0.559 0.000 0.824 103 E CB 1.916 31.113 29.700 -0.839 0.000 1.076 103 E HN 0.153 nan 8.360 nan 0.000 0.395 104 V N 3.479 123.233 119.914 -0.267 0.000 2.488 104 V HA 0.007 4.127 4.120 -0.000 0.000 0.277 104 V C 1.270 177.217 176.094 -0.245 0.000 1.046 104 V CA 0.508 62.618 62.300 -0.317 0.000 0.986 104 V CB 1.219 32.796 31.823 -0.410 0.000 0.989 104 V HN 0.825 nan 8.190 nan 0.000 0.475 105 T N 0.878 115.288 114.554 -0.239 0.000 3.010 105 T HA 0.336 4.686 4.350 -0.000 0.000 0.257 105 T C 0.256 174.763 174.700 -0.323 0.000 1.020 105 T CA -0.181 61.836 62.100 -0.140 0.000 0.938 105 T CB 0.164 69.052 68.868 0.034 0.000 1.049 105 T HN 0.621 nan 8.240 nan 0.000 0.522 106 E N 1.054 120.940 120.200 -0.524 0.000 2.283 106 E HA 0.505 4.855 4.350 -0.000 0.000 0.258 106 E C -1.575 174.553 176.600 -0.787 0.000 0.893 106 E CA -0.193 55.646 56.400 -0.935 0.000 0.798 106 E CB 2.100 31.529 29.700 -0.451 0.000 1.242 106 E HN 0.230 nan 8.360 nan 0.000 0.414 107 M N 4.300 123.340 119.600 -0.932 0.000 2.031 107 M HA 0.364 4.844 4.480 -0.000 0.000 0.273 107 M C -2.812 173.497 176.300 0.016 0.000 0.904 107 M CA -2.018 53.020 55.300 -0.436 0.000 0.963 107 M CB 1.509 33.863 32.600 -0.409 0.000 1.707 107 M HN 0.129 nan 8.290 nan 0.000 0.427 108 P HA 0.087 nan 4.420 nan 0.000 0.264 108 P C 0.079 177.569 177.300 0.316 0.000 1.193 108 P CA 0.243 63.530 63.100 0.313 0.000 0.763 108 P CB 0.783 32.635 31.700 0.254 0.000 0.810 109 A N 3.988 126.941 122.820 0.221 0.000 1.978 109 A HA -0.108 4.212 4.320 -0.000 0.000 0.220 109 A C 0.859 178.472 177.584 0.049 0.000 1.170 109 A CA 1.380 53.496 52.037 0.131 0.000 0.636 109 A CB -0.746 18.298 19.000 0.073 0.000 0.810 109 A HN 0.482 nan 8.150 nan 0.000 0.448 110 L N 0.425 121.663 121.223 0.025 0.000 2.277 110 L HA 0.374 4.713 4.340 -0.000 0.000 0.284 110 L C -1.713 175.082 176.870 -0.126 0.000 1.028 110 L CA -1.156 53.642 54.840 -0.069 0.000 0.835 110 L CB 2.014 44.044 42.059 -0.048 0.000 1.215 110 L HN 0.074 nan 8.230 nan 0.000 0.425 111 P HA 0.107 nan 4.420 nan 0.000 0.267 111 P C 1.154 178.182 177.300 -0.453 0.000 1.289 111 P CA 0.221 63.055 63.100 -0.443 0.000 0.866 111 P CB 0.231 31.586 31.700 -0.576 0.000 1.309 112 F N -0.590 119.334 119.950 -0.043 0.000 2.451 112 F HA 0.001 4.528 4.527 -0.000 0.000 0.299 112 F C 2.299 178.087 175.800 -0.020 0.000 1.101 112 F CA 0.830 58.782 58.000 -0.080 0.000 1.436 112 F CB -0.863 38.087 39.000 -0.084 0.000 1.074 112 F HN -0.161 nan 8.300 nan 0.000 0.553 113 M N -0.588 119.058 119.600 0.077 0.000 2.476 113 M HA -0.032 4.447 4.480 -0.000 0.000 0.262 113 M C 1.521 177.777 176.300 -0.074 0.000 1.079 113 M CA 1.211 56.507 55.300 -0.008 0.000 1.104 113 M CB -0.800 31.732 32.600 -0.115 0.000 1.409 113 M HN 0.189 nan 8.290 nan 0.000 0.467 114 L N -0.709 120.458 121.223 -0.092 0.000 2.592 114 L HA 0.220 4.560 4.340 -0.000 0.000 0.227 114 L C 0.946 177.733 176.870 -0.138 0.000 1.127 114 L CA -0.113 54.667 54.840 -0.100 0.000 0.884 114 L CB -0.464 41.536 42.059 -0.099 0.000 1.065 114 L HN 0.010 nan 8.230 nan 0.000 0.457 115 A N -0.432 122.246 122.820 -0.238 0.000 2.301 115 A HA 0.282 4.602 4.320 -0.000 0.000 0.298 115 A C 1.149 178.473 177.584 -0.433 0.000 1.185 115 A CA -0.376 51.313 52.037 -0.580 0.000 0.830 115 A CB 0.527 18.835 19.000 -1.154 0.000 1.112 115 A HN 0.129 nan 8.150 nan 0.000 0.508 116 E N 1.466 121.348 120.200 -0.531 0.000 2.158 116 E HA -0.004 4.346 4.350 -0.000 0.000 0.191 116 E C 0.174 176.442 176.600 -0.553 0.000 0.982 116 E CA 0.570 56.651 56.400 -0.531 0.000 0.823 116 E CB -0.051 29.253 29.700 -0.659 0.000 0.766 116 E HN 0.752 nan 8.360 nan 0.000 0.468 117 F N -0.064 119.533 119.950 -0.589 0.000 2.378 117 F HA 0.273 4.799 4.527 -0.000 0.000 0.319 117 F C 1.073 176.743 175.800 -0.216 0.000 1.155 117 F CA -0.748 56.913 58.000 -0.565 0.000 1.157 117 F CB 0.458 39.143 39.000 -0.525 0.000 1.252 117 F HN -0.336 nan 8.300 nan 0.000 0.550 118 D N 0.200 120.617 120.400 0.029 0.000 2.269 118 D HA 0.232 4.872 4.640 -0.000 0.000 0.220 118 D C 0.910 177.076 176.300 -0.223 0.000 0.962 118 D CA 1.210 55.193 54.000 -0.029 0.000 0.884 118 D CB 0.245 41.164 40.800 0.198 0.000 1.023 118 D HN 0.744 nan 8.370 nan 0.000 0.484 119 G N -0.468 108.128 108.800 -0.339 0.000 2.947 119 G HA2 0.526 4.486 3.960 -0.000 0.000 0.293 119 G HA3 0.526 4.486 3.960 -0.000 0.000 0.293 119 G C -1.569 172.694 174.900 -1.062 0.000 1.243 119 G CA -0.294 44.122 45.100 -1.140 0.000 0.802 119 G HN -0.031 nan 8.290 nan 0.000 0.560 120 V N -0.337 118.720 119.914 -1.428 0.000 2.789 120 V HA 0.579 4.699 4.120 -0.000 0.000 0.311 120 V C -0.715 174.978 176.094 -0.668 0.000 1.073 120 V CA -0.654 61.086 62.300 -0.933 0.000 0.921 120 V CB 1.955 33.352 31.823 -0.711 0.000 1.009 120 V HN 0.518 nan 8.190 nan 0.000 0.426 121 V N 3.428 122.997 119.914 -0.575 0.000 2.304 121 V HA 0.546 4.666 4.120 -0.000 0.000 0.278 121 V C 0.814 176.787 176.094 -0.202 0.000 1.018 121 V CA -0.342 61.709 62.300 -0.415 0.000 0.814 121 V CB 1.391 32.853 31.823 -0.602 0.000 1.021 121 V HN 1.007 nan 8.190 nan 0.000 0.440 122 G N 4.938 113.689 108.800 -0.081 0.000 2.406 122 G HA2 0.370 4.330 3.960 -0.000 0.000 0.251 122 G HA3 0.370 4.330 3.960 -0.000 0.000 0.251 122 G C 0.486 175.372 174.900 -0.023 0.000 1.271 122 G CA -0.392 44.704 45.100 -0.005 0.000 0.859 122 G HN 0.513 nan 8.290 nan 0.000 0.540 123 M N 2.647 122.208 119.600 -0.065 0.000 2.475 123 M HA 0.201 4.680 4.480 -0.000 0.000 0.283 123 M C 1.270 177.604 176.300 0.056 0.000 1.165 123 M CA -0.695 54.501 55.300 -0.174 0.000 0.976 123 M CB 0.196 32.477 32.600 -0.531 0.000 1.428 123 M HN 0.543 nan 8.290 nan 0.000 0.495 124 G N -0.082 108.783 108.800 0.108 0.000 2.510 124 G HA2 0.508 4.467 3.960 -0.000 0.000 0.280 124 G HA3 0.508 4.467 3.960 -0.000 0.000 0.280 124 G C -0.719 174.149 174.900 -0.053 0.000 1.386 124 G CA -0.509 44.665 45.100 0.123 0.000 1.047 124 G HN 0.169 nan 8.290 nan 0.000 0.527 125 F N -1.043 118.918 119.950 0.019 0.000 2.371 125 F HA 0.339 4.865 4.527 -0.000 0.000 0.329 125 F C 1.634 177.439 175.800 0.009 0.000 1.107 125 F CA -0.516 57.472 58.000 -0.020 0.000 1.137 125 F CB 1.571 40.476 39.000 -0.158 0.000 1.214 125 F HN 0.287 nan 8.300 nan 0.000 0.536 126 I N 0.933 121.628 120.570 0.207 0.000 2.399 126 I HA -0.285 3.884 4.170 -0.000 0.000 0.254 126 I C 1.706 177.876 176.117 0.089 0.000 1.146 126 I CA 1.401 62.773 61.300 0.119 0.000 1.412 126 I CB -0.052 38.004 38.000 0.093 0.000 1.076 126 I HN 0.691 nan 8.210 nan 0.000 0.432 127 E N 0.509 120.763 120.200 0.090 0.000 2.171 127 E HA -0.262 4.087 4.350 -0.000 0.000 0.197 127 E C 1.812 178.436 176.600 0.042 0.000 0.997 127 E CA 1.177 57.599 56.400 0.036 0.000 0.810 127 E CB -0.099 29.591 29.700 -0.016 0.000 0.738 127 E HN 0.571 nan 8.360 nan 0.000 0.467 128 Q N -0.595 119.251 119.800 0.076 0.000 2.319 128 Q HA 0.283 4.623 4.340 -0.000 0.000 0.202 128 Q C 0.125 176.155 176.000 0.049 0.000 0.896 128 Q CA 0.272 56.112 55.803 0.063 0.000 0.942 128 Q CB 0.573 29.365 28.738 0.091 0.000 1.083 128 Q HN 0.160 nan 8.270 nan 0.000 0.510 129 A N 1.841 124.692 122.820 0.052 0.000 2.488 129 A HA 0.256 4.575 4.320 -0.000 0.000 0.249 129 A C 0.134 177.726 177.584 0.014 0.000 1.083 129 A CA -0.229 51.832 52.037 0.041 0.000 0.768 129 A CB 0.141 19.170 19.000 0.048 0.000 1.017 129 A HN 0.109 nan 8.150 nan 0.000 0.496 130 I N 2.066 122.636 120.570 -0.000 0.000 2.371 130 I HA 0.392 4.562 4.170 -0.000 0.000 0.290 130 I C 1.409 177.515 176.117 -0.018 0.000 1.028 130 I CA 1.212 62.498 61.300 -0.023 0.000 1.345 130 I CB -0.008 37.961 38.000 -0.052 0.000 1.407 130 I HN 1.122 nan 8.210 nan 0.000 0.501 131 G N 5.937 114.725 108.800 -0.020 0.000 2.136 131 G HA2 -0.345 3.614 3.960 -0.000 0.000 0.242 131 G HA3 -0.345 3.614 3.960 -0.000 0.000 0.242 131 G C 0.950 175.843 174.900 -0.012 0.000 0.989 131 G CA 0.382 45.471 45.100 -0.020 0.000 0.682 131 G HN 0.667 nan 8.290 nan 0.000 0.522 132 R N -2.578 117.920 120.500 -0.004 0.000 4.024 132 R HA -0.251 4.089 4.340 -0.000 0.000 0.391 132 R C 1.392 177.698 176.300 0.009 0.000 1.157 132 R CA 1.537 57.639 56.100 0.004 0.000 1.215 132 R CB -2.601 27.699 30.300 -0.001 0.000 1.738 132 R HN 1.877 nan 8.270 nan 0.000 0.566 133 V N -0.851 119.067 119.914 0.006 0.000 2.814 133 V HA 0.073 4.193 4.120 -0.000 0.000 0.307 133 V C 0.863 176.973 176.094 0.026 0.000 1.089 133 V CA 0.384 62.689 62.300 0.010 0.000 1.212 133 V CB 0.883 32.710 31.823 0.007 0.000 0.912 133 V HN 0.166 nan 8.190 nan 0.000 0.497 134 T N 7.684 122.254 114.554 0.026 0.000 2.901 134 T HA 0.347 4.697 4.350 -0.000 0.000 0.301 134 T C -2.130 172.599 174.700 0.048 0.000 1.012 134 T CA -0.379 61.744 62.100 0.038 0.000 1.135 134 T CB 0.735 69.622 68.868 0.030 0.000 0.936 134 T HN 0.831 nan 8.240 nan 0.000 0.539 135 P HA 0.251 nan 4.420 nan 0.000 0.274 135 P C 1.156 178.501 177.300 0.074 0.000 1.237 135 P CA -0.569 62.575 63.100 0.074 0.000 0.793 135 P CB 0.767 32.524 31.700 0.095 0.000 0.977 136 I N 0.571 121.185 120.570 0.073 0.000 2.163 136 I HA -0.288 3.882 4.170 -0.000 0.000 0.243 136 I C 1.976 178.150 176.117 0.096 0.000 1.085 136 I CA 1.542 62.883 61.300 0.069 0.000 1.347 136 I CB -0.238 37.796 38.000 0.056 0.000 1.044 136 I HN 0.170 nan 8.210 nan 0.000 0.408 137 F N 1.991 121.939 119.950 -0.004 0.000 2.171 137 F HA -0.273 4.254 4.527 -0.000 0.000 0.300 137 F C 1.948 177.787 175.800 0.066 0.000 1.090 137 F CA 2.011 60.029 58.000 0.029 0.000 1.293 137 F CB -0.415 38.611 39.000 0.043 0.000 1.013 137 F HN 0.215 nan 8.300 nan 0.000 0.486 138 D N -0.628 119.804 120.400 0.054 0.000 2.144 138 D HA -0.158 4.482 4.640 -0.000 0.000 0.200 138 D C 1.790 178.051 176.300 -0.064 0.000 0.978 138 D CA 1.441 55.436 54.000 -0.009 0.000 0.833 138 D CB -0.657 40.179 40.800 0.060 0.000 0.961 138 D HN 0.400 nan 8.370 nan 0.000 0.470 139 N N -0.021 118.654 118.700 -0.042 0.000 2.142 139 N HA -0.005 4.735 4.740 -0.000 0.000 0.186 139 N C 1.747 177.204 175.510 -0.089 0.000 1.023 139 N CA 0.431 53.454 53.050 -0.044 0.000 0.852 139 N CB 0.047 38.527 38.487 -0.012 0.000 0.998 139 N HN 0.101 nan 8.380 nan 0.000 0.424 140 I N 0.813 121.297 120.570 -0.144 0.000 2.315 140 I HA -0.201 3.969 4.170 -0.000 0.000 0.248 140 I C 1.719 177.681 176.117 -0.258 0.000 1.117 140 I CA 0.628 61.816 61.300 -0.186 0.000 1.404 140 I CB -0.096 37.785 38.000 -0.199 0.000 1.071 140 I HN 0.195 nan 8.210 nan 0.000 0.419 141 I N 0.248 120.593 120.570 -0.375 0.000 2.286 141 I HA -0.228 3.942 4.170 -0.000 0.000 0.248 141 I C 2.520 178.558 176.117 -0.132 0.000 1.115 141 I CA 1.423 62.550 61.300 -0.288 0.000 1.392 141 I CB -1.033 36.801 38.000 -0.277 0.000 1.065 141 I HN 0.148 nan 8.210 nan 0.000 0.418 142 S N 0.404 116.044 115.700 -0.100 0.000 2.469 142 S HA -0.184 4.286 4.470 -0.000 0.000 0.238 142 S C 1.759 176.334 174.600 -0.042 0.000 0.998 142 S CA 0.898 59.066 58.200 -0.053 0.000 0.957 142 S CB -0.218 62.961 63.200 -0.036 0.000 0.764 142 S HN 0.549 nan 8.310 nan 0.000 0.514 143 Q N -0.032 119.736 119.800 -0.054 0.000 2.378 143 Q HA 0.137 4.476 4.340 -0.000 0.000 0.205 143 Q C 1.423 177.407 176.000 -0.027 0.000 0.954 143 Q CA 0.391 56.173 55.803 -0.035 0.000 0.901 143 Q CB -0.072 28.645 28.738 -0.034 0.000 0.981 143 Q HN 0.588 nan 8.270 nan 0.000 0.483 144 G N 1.264 110.044 108.800 -0.033 0.000 2.249 144 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.273 144 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.273 144 G C 0.721 175.616 174.900 -0.009 0.000 1.036 144 G CA 0.555 45.644 45.100 -0.018 0.000 0.824 144 G HN 0.408 nan 8.290 nan 0.000 0.504 145 V N -3.061 116.845 119.914 -0.013 0.000 2.922 145 V HA 0.495 4.614 4.120 -0.000 0.000 0.242 145 V C 1.621 177.724 176.094 0.014 0.000 1.094 145 V CA 0.488 62.789 62.300 0.001 0.000 1.106 145 V CB -0.196 31.629 31.823 0.002 0.000 0.799 145 V HN 0.340 nan 8.190 nan 0.000 0.474 146 L N 2.112 123.343 121.223 0.012 0.000 2.453 146 L HA 0.198 4.538 4.340 -0.000 0.000 0.272 146 L C 1.951 178.852 176.870 0.052 0.000 1.182 146 L CA 0.092 54.960 54.840 0.046 0.000 0.858 146 L CB 0.380 42.478 42.059 0.064 0.000 1.120 146 L HN 0.216 nan 8.230 nan 0.000 0.474 147 K N 2.335 122.774 120.400 0.065 0.000 2.147 147 K HA -0.029 4.291 4.320 -0.000 0.000 0.205 147 K C 0.100 176.738 176.600 0.063 0.000 1.049 147 K CA 1.428 57.750 56.287 0.058 0.000 0.936 147 K CB 0.348 32.884 32.500 0.060 0.000 0.722 147 K HN 0.684 nan 8.250 nan 0.000 0.446 148 E N -0.723 119.530 120.200 0.088 0.000 2.413 148 E HA 0.086 4.436 4.350 -0.000 0.000 0.277 148 E C -1.579 175.117 176.600 0.160 0.000 0.958 148 E CA -0.481 55.977 56.400 0.097 0.000 0.779 148 E CB 1.567 31.319 29.700 0.086 0.000 1.278 148 E HN -0.088 nan 8.360 nan 0.000 0.456 149 D N 1.545 122.046 120.400 0.168 0.000 3.134 149 D HA 0.173 4.812 4.640 -0.000 0.000 0.248 149 D C -1.032 175.475 176.300 0.344 0.000 1.273 149 D CA 0.083 54.247 54.000 0.272 0.000 0.904 149 D CB 0.221 41.132 40.800 0.185 0.000 1.089 149 D HN 0.203 nan 8.370 nan 0.000 0.478 150 V N -1.441 118.659 119.914 0.310 0.000 3.114 150 V HA 0.822 4.941 4.120 -0.000 0.000 0.308 150 V C -1.101 175.013 176.094 0.035 0.000 1.168 150 V CA -1.192 61.135 62.300 0.045 0.000 1.015 150 V CB 1.693 33.481 31.823 -0.058 0.000 1.050 150 V HN 0.036 nan 8.190 nan 0.000 0.433 151 F N 0.102 119.952 119.950 -0.167 0.000 2.578 151 F HA 0.952 5.479 4.527 -0.000 0.000 0.311 151 F C -0.438 175.341 175.800 -0.036 0.000 1.094 151 F CA -0.874 57.010 58.000 -0.193 0.000 0.923 151 F CB 1.603 40.307 39.000 -0.493 0.000 1.230 151 F HN 0.539 nan 8.300 nan 0.000 0.450 152 S N 2.257 118.052 115.700 0.159 0.000 2.536 152 S HA 0.763 5.232 4.470 -0.000 0.000 0.298 152 S C -1.574 173.033 174.600 0.011 0.000 1.083 152 S CA -0.507 57.733 58.200 0.065 0.000 0.995 152 S CB 1.491 64.761 63.200 0.116 0.000 1.058 152 S HN 0.488 nan 8.310 nan 0.000 0.488 153 F N 1.942 121.658 119.950 -0.391 0.000 2.520 153 F HA 0.524 5.050 4.527 -0.000 0.000 0.322 153 F C -0.627 174.804 175.800 -0.615 0.000 1.103 153 F CA -0.882 56.869 58.000 -0.415 0.000 0.926 153 F CB 1.413 40.156 39.000 -0.429 0.000 1.154 153 F HN 0.597 nan 8.300 nan 0.000 0.453 154 Y N 4.021 124.133 120.300 -0.313 0.000 2.361 154 Y HA 0.569 5.118 4.550 -0.000 0.000 0.337 154 Y C -2.096 173.820 175.900 0.026 0.000 0.965 154 Y CA -1.438 56.586 58.100 -0.127 0.000 1.091 154 Y CB 0.780 39.227 38.460 -0.021 0.000 1.182 154 Y HN 0.428 nan 8.280 nan 0.000 0.450 155 Y N 5.076 124.889 120.300 -0.811 0.000 2.331 155 Y HA 0.335 4.884 4.550 -0.000 0.000 0.334 155 Y C 0.142 175.527 175.900 -0.859 0.000 0.960 155 Y CA -1.615 55.993 58.100 -0.821 0.000 1.130 155 Y CB 1.543 39.489 38.460 -0.857 0.000 1.164 155 Y HN 0.742 nan 8.280 nan 0.000 0.458 156 N N 1.576 120.000 118.700 -0.459 0.000 2.408 156 N HA 0.347 5.087 4.740 -0.000 0.000 0.260 156 N C -0.352 175.176 175.510 0.030 0.000 1.242 156 N CA -0.710 52.206 53.050 -0.224 0.000 0.959 156 N CB 0.830 39.315 38.487 -0.002 0.000 1.201 156 N HN 0.502 nan 8.380 nan 0.000 0.511 157 R N 0.919 121.449 120.500 0.050 0.000 2.641 157 R HA 0.059 4.399 4.340 -0.000 0.000 0.269 157 R C -0.138 176.196 176.300 0.057 0.000 1.074 157 R CA -0.169 55.969 56.100 0.064 0.000 1.133 157 R CB 0.227 30.555 30.300 0.047 0.000 1.029 157 R HN 0.521 nan 8.270 nan 0.000 0.488 158 D N -0.680 119.747 120.400 0.044 0.000 2.325 158 D HA 0.041 4.681 4.640 -0.000 0.000 0.237 158 D C 0.228 176.542 176.300 0.025 0.000 1.328 158 D CA 0.489 54.497 54.000 0.014 0.000 0.918 158 D CB 0.957 41.765 40.800 0.015 0.000 1.156 158 D HN 0.296 nan 8.370 nan 0.000 0.485 159 S N -1.159 114.550 115.700 0.015 0.000 4.084 159 S HA 0.561 5.031 4.470 -0.000 0.000 0.204 159 S C -1.506 173.106 174.600 0.020 0.000 1.203 159 S CA 0.918 59.133 58.200 0.024 0.000 1.278 159 S CB -0.383 62.836 63.200 0.032 0.000 1.884 159 S HN 1.222 nan 8.310 nan 0.000 0.706 160 S N -0.234 115.495 115.700 0.049 0.000 3.578 160 S HA 0.031 4.501 4.470 -0.000 0.000 0.725 160 S C -1.197 173.450 174.600 0.079 0.000 0.868 160 S CA -0.179 58.065 58.200 0.072 0.000 1.156 160 S CB -1.473 61.775 63.200 0.080 0.000 0.743 160 S HN 1.730 nan 8.310 nan 0.000 0.344 161 L N 2.593 123.887 121.223 0.118 0.000 2.410 161 L HA 0.687 5.026 4.340 -0.000 0.000 0.273 161 L C 1.463 178.411 176.870 0.131 0.000 1.144 161 L CA 1.185 56.102 54.840 0.128 0.000 0.863 161 L CB 0.454 42.624 42.059 0.186 0.000 1.140 161 L HN 1.159 nan 8.230 nan 0.000 0.463 162 G N 3.231 112.071 108.800 0.066 0.000 2.421 162 G HA2 0.383 4.342 3.960 -0.000 0.000 0.217 162 G HA3 0.383 4.342 3.960 -0.000 0.000 0.217 162 G C 0.511 175.470 174.900 0.100 0.000 1.143 162 G CA 0.599 45.723 45.100 0.040 0.000 0.784 162 G HN 1.085 nan 8.290 nan 0.000 0.541 163 G N -2.005 106.865 108.800 0.116 0.000 2.430 163 G HA2 0.518 4.478 3.960 -0.000 0.000 0.300 163 G HA3 0.518 4.478 3.960 -0.000 0.000 0.300 163 G C -2.083 172.916 174.900 0.164 0.000 1.330 163 G CA -0.345 44.828 45.100 0.121 0.000 0.813 163 G HN 0.330 nan 8.290 nan 0.000 0.487 164 Q N -0.335 119.553 119.800 0.146 0.000 2.378 164 Q HA 0.461 4.801 4.340 -0.000 0.000 0.262 164 Q C -1.804 174.099 176.000 -0.162 0.000 0.978 164 Q CA -0.607 55.213 55.803 0.028 0.000 0.918 164 Q CB 2.196 31.008 28.738 0.123 0.000 1.415 164 Q HN 0.569 nan 8.270 nan 0.000 0.409 165 I N 2.997 123.348 120.570 -0.365 0.000 2.377 165 I HA 0.410 4.580 4.170 -0.000 0.000 0.293 165 I C -0.382 175.574 176.117 -0.269 0.000 0.987 165 I CA -0.956 59.988 61.300 -0.593 0.000 1.185 165 I CB 1.920 39.314 38.000 -1.011 0.000 1.341 165 I HN 0.300 nan 8.210 nan 0.000 0.455 166 V N 7.458 127.301 119.914 -0.118 0.000 2.370 166 V HA 0.345 4.465 4.120 -0.000 0.000 0.283 166 V C 0.078 176.205 176.094 0.054 0.000 1.023 166 V CA -0.569 61.741 62.300 0.016 0.000 0.857 166 V CB 1.671 33.571 31.823 0.129 0.000 0.985 166 V HN 0.469 nan 8.190 nan 0.000 0.443 167 L N 5.014 126.278 121.223 0.068 0.000 2.278 167 L HA 0.549 4.889 4.340 -0.000 0.000 0.287 167 L C 1.248 178.255 176.870 0.229 0.000 1.072 167 L CA 0.381 55.335 54.840 0.190 0.000 0.819 167 L CB 0.832 42.997 42.059 0.177 0.000 1.176 167 L HN 0.951 nan 8.230 nan 0.000 0.435 168 G N 2.279 111.266 108.800 0.312 0.000 2.137 168 G HA2 -0.052 3.908 3.960 -0.000 0.000 0.237 168 G HA3 -0.052 3.908 3.960 -0.000 0.000 0.237 168 G C 0.228 175.224 174.900 0.160 0.000 1.002 168 G CA -0.053 45.194 45.100 0.245 0.000 0.702 168 G HN 1.181 nan 8.290 nan 0.000 0.515 169 G N -1.998 106.890 108.800 0.147 0.000 2.348 169 G HA2 0.752 4.712 3.960 -0.000 0.000 0.296 169 G HA3 0.752 4.712 3.960 -0.000 0.000 0.296 169 G C -0.761 174.242 174.900 0.171 0.000 1.258 169 G CA 0.671 45.852 45.100 0.135 0.000 0.868 169 G HN 1.209 nan 8.290 nan 0.000 0.488 170 S N -0.634 115.214 115.700 0.248 0.000 2.632 170 S HA 0.678 5.148 4.470 -0.000 0.000 0.289 170 S C -1.843 172.984 174.600 0.378 0.000 1.115 170 S CA -0.570 57.887 58.200 0.428 0.000 0.889 170 S CB 2.149 65.683 63.200 0.556 0.000 1.116 170 S HN 0.705 nan 8.310 nan 0.000 0.486 171 D N 1.532 122.183 120.400 0.418 0.000 2.453 171 D HA 0.388 5.027 4.640 -0.000 0.000 0.238 171 D C -1.802 174.437 176.300 -0.102 0.000 1.088 171 D CA -2.312 51.787 54.000 0.165 0.000 0.854 171 D CB 1.502 42.424 40.800 0.203 0.000 1.076 171 D HN 0.042 nan 8.370 nan 0.000 0.533 172 P HA -0.146 nan 4.420 nan 0.000 0.225 172 P C 1.174 178.042 177.300 -0.720 0.000 1.148 172 P CA 0.527 63.130 63.100 -0.829 0.000 0.779 172 P CB 0.420 31.815 31.700 -0.509 0.000 0.780 173 Q N -0.159 119.323 119.800 -0.531 0.000 2.291 173 Q HA -0.168 4.171 4.340 -0.000 0.000 0.205 173 Q C 0.816 176.351 176.000 -0.776 0.000 0.970 173 Q CA 1.315 56.757 55.803 -0.601 0.000 0.876 173 Q CB -0.350 28.011 28.738 -0.630 0.000 0.935 173 Q HN 0.505 nan 8.270 nan 0.000 0.455 174 H N -1.775 117.041 119.070 -0.424 0.000 2.652 174 H HA 0.133 4.688 4.556 -0.000 0.000 0.274 174 H C -0.662 174.501 175.328 -0.274 0.000 1.021 174 H CA -0.140 55.674 56.048 -0.389 0.000 1.187 174 H CB 0.385 29.899 29.762 -0.413 0.000 1.505 174 H HN 0.183 nan 8.280 nan 0.000 0.530 175 Y N -1.054 118.997 120.300 -0.416 0.000 2.655 175 Y HA 0.551 5.100 4.550 -0.000 0.000 0.336 175 Y C -1.313 174.420 175.900 -0.279 0.000 1.154 175 Y CA -1.624 56.262 58.100 -0.356 0.000 1.055 175 Y CB 1.373 39.434 38.460 -0.664 0.000 1.295 175 Y HN 0.063 nan 8.280 nan 0.000 0.465 176 E N 0.672 120.868 120.200 -0.007 0.000 2.429 176 E HA 0.662 5.012 4.350 -0.000 0.000 0.276 176 E C -0.026 176.580 176.600 0.011 0.000 0.953 176 E CA -1.017 55.340 56.400 -0.071 0.000 0.787 176 E CB 2.187 31.836 29.700 -0.086 0.000 1.307 176 E HN 1.538 nan 8.360 nan 0.000 0.458 177 G N 1.311 110.105 108.800 -0.010 0.000 2.598 177 G HA2 -0.254 3.705 3.960 -0.000 0.000 0.244 177 G HA3 -0.254 3.705 3.960 -0.000 0.000 0.244 177 G C -0.903 174.000 174.900 0.006 0.000 1.302 177 G CA -0.012 45.104 45.100 0.026 0.000 0.903 177 G HN 0.750 nan 8.290 nan 0.000 0.575 178 N N -1.041 117.656 118.700 -0.005 0.000 2.404 178 N HA 0.674 5.414 4.740 -0.000 0.000 0.297 178 N C -0.505 174.763 175.510 -0.403 0.000 1.163 178 N CA -0.739 52.223 53.050 -0.147 0.000 0.864 178 N CB 1.043 39.457 38.487 -0.123 0.000 1.247 178 N HN 0.387 nan 8.380 nan 0.000 0.510 179 F N 0.780 120.494 119.950 -0.393 0.000 2.459 179 F HA 0.177 4.704 4.527 -0.000 0.000 0.346 179 F C 0.449 175.682 175.800 -0.945 0.000 1.128 179 F CA 0.499 58.130 58.000 -0.614 0.000 1.268 179 F CB 0.339 38.914 39.000 -0.707 0.000 1.161 179 F HN 0.373 nan 8.300 nan 0.000 0.583 180 H N 1.538 120.564 119.070 -0.073 0.000 2.589 180 H HA 0.431 4.987 4.556 -0.000 0.000 0.351 180 H C -1.310 173.957 175.328 -0.102 0.000 1.074 180 H CA -0.645 55.428 56.048 0.042 0.000 1.203 180 H CB 1.083 30.950 29.762 0.176 0.000 1.558 180 H HN 0.403 nan 8.280 nan 0.000 0.522 181 Y N 1.849 122.243 120.300 0.156 0.000 2.487 181 Y HA 0.514 5.063 4.550 -0.000 0.000 0.337 181 Y C -0.451 175.487 175.900 0.063 0.000 1.076 181 Y CA -1.114 57.007 58.100 0.034 0.000 1.115 181 Y CB 1.211 39.645 38.460 -0.043 0.000 1.235 181 Y HN 0.393 nan 8.280 nan 0.000 0.468 182 I N 2.065 122.738 120.570 0.172 0.000 2.418 182 I HA 0.331 4.501 4.170 -0.000 0.000 0.287 182 I C -0.817 175.351 176.117 0.085 0.000 1.008 182 I CA -0.766 60.606 61.300 0.120 0.000 1.104 182 I CB 1.149 39.215 38.000 0.110 0.000 1.264 182 I HN 0.491 nan 8.210 nan 0.000 0.438 183 N N 5.391 124.131 118.700 0.067 0.000 2.508 183 N HA 0.392 5.132 4.740 -0.000 0.000 0.264 183 N C -0.527 175.008 175.510 0.042 0.000 1.216 183 N CA -0.311 52.764 53.050 0.043 0.000 0.943 183 N CB 0.559 39.056 38.487 0.017 0.000 1.113 183 N HN 0.450 nan 8.380 nan 0.000 0.447 184 L N 2.360 123.605 121.223 0.037 0.000 2.456 184 L HA 0.079 4.419 4.340 -0.000 0.000 0.272 184 L C 1.670 178.532 176.870 -0.014 0.000 1.189 184 L CA -0.525 54.331 54.840 0.026 0.000 0.846 184 L CB 0.364 42.410 42.059 -0.021 0.000 1.111 184 L HN 0.505 nan 8.230 nan 0.000 0.475 185 I N 1.144 121.710 120.570 -0.007 0.000 2.151 185 I HA -0.216 3.954 4.170 -0.000 0.000 0.243 185 I C 1.101 177.180 176.117 -0.063 0.000 1.080 185 I CA 1.855 63.141 61.300 -0.023 0.000 1.339 185 I CB -0.621 37.371 38.000 -0.013 0.000 1.039 185 I HN 0.771 nan 8.210 nan 0.000 0.409 186 K N -1.293 119.044 120.400 -0.106 0.000 2.533 186 K HA 0.396 4.716 4.320 -0.000 0.000 0.272 186 K C -0.534 175.864 176.600 -0.337 0.000 0.985 186 K CA -0.713 55.465 56.287 -0.181 0.000 0.876 186 K CB 1.291 33.690 32.500 -0.169 0.000 1.452 186 K HN -0.323 nan 8.250 nan 0.000 0.439 187 T N -0.020 114.267 114.554 -0.445 0.000 2.860 187 T HA 0.378 4.728 4.350 -0.000 0.000 0.299 187 T C 1.122 175.307 174.700 -0.859 0.000 1.045 187 T CA 1.507 63.099 62.100 -0.848 0.000 1.071 187 T CB 0.613 69.115 68.868 -0.610 0.000 0.985 187 T HN 0.931 nan 8.240 nan 0.000 0.537 188 G N 0.344 108.272 108.800 -1.454 0.000 2.258 188 G HA2 -0.159 3.800 3.960 -0.000 0.000 0.233 188 G HA3 -0.159 3.800 3.960 -0.000 0.000 0.233 188 G C 0.056 174.801 174.900 -0.258 0.000 1.006 188 G CA 0.115 44.838 45.100 -0.627 0.000 0.620 188 G HN 1.137 nan 8.290 nan 0.000 0.511 189 V N -0.045 119.655 119.914 -0.356 0.000 2.817 189 V HA 0.657 4.776 4.120 -0.000 0.000 0.303 189 V C -1.041 175.116 176.094 0.104 0.000 1.151 189 V CA -1.006 61.306 62.300 0.019 0.000 0.929 189 V CB 1.192 33.038 31.823 0.038 0.000 1.030 189 V HN 0.450 nan 8.190 nan 0.000 0.427 190 W N 5.292 126.796 121.300 0.340 0.000 1.395 190 W HA 0.463 5.123 4.660 -0.000 0.000 0.451 190 W C 0.536 177.156 176.519 0.168 0.000 0.619 190 W CA -0.094 57.424 57.345 0.287 0.000 2.212 190 W CB 0.194 29.794 29.460 0.233 0.000 1.537 190 W HN 0.631 nan 8.180 nan 0.000 0.275 191 Q N 2.527 122.501 119.800 0.290 0.000 2.337 191 Q HA 0.559 4.899 4.340 -0.000 0.000 0.270 191 Q C -0.488 175.585 176.000 0.121 0.000 1.043 191 Q CA -0.752 55.157 55.803 0.177 0.000 0.794 191 Q CB 1.715 30.528 28.738 0.126 0.000 1.281 191 Q HN 0.429 nan 8.270 nan 0.000 0.446 192 I N -0.614 120.014 120.570 0.098 0.000 3.067 192 I HA 0.585 4.755 4.170 -0.000 0.000 0.312 192 I C -0.726 175.418 176.117 0.044 0.000 1.073 192 I CA -1.297 60.044 61.300 0.068 0.000 1.016 192 I CB 1.901 39.943 38.000 0.071 0.000 1.227 192 I HN 0.518 nan 8.210 nan 0.000 0.456 193 Q N 2.855 122.672 119.800 0.029 0.000 2.314 193 Q HA 0.422 4.762 4.340 -0.000 0.000 0.258 193 Q C -0.963 175.032 176.000 -0.009 0.000 0.954 193 Q CA 0.091 55.901 55.803 0.012 0.000 0.890 193 Q CB 1.173 29.912 28.738 0.001 0.000 1.210 193 Q HN 0.752 nan 8.270 nan 0.000 0.410 194 M N 4.018 123.603 119.600 -0.024 0.000 2.243 194 M HA 0.340 4.819 4.480 -0.000 0.000 0.324 194 M C -0.395 175.846 176.300 -0.099 0.000 1.031 194 M CA -0.358 54.904 55.300 -0.063 0.000 0.949 194 M CB 1.224 33.768 32.600 -0.092 0.000 1.615 194 M HN 0.631 nan 8.290 nan 0.000 0.430 195 K N 2.522 122.809 120.400 -0.189 0.000 2.288 195 K HA 0.333 4.653 4.320 -0.000 0.000 0.201 195 K C 0.548 177.055 176.600 -0.154 0.000 1.048 195 K CA 0.731 56.840 56.287 -0.297 0.000 0.956 195 K CB 0.267 32.331 32.500 -0.727 0.000 0.746 195 K HN 0.860 nan 8.250 nan 0.000 0.461 196 G N -1.017 107.740 108.800 -0.071 0.000 2.325 196 G HA2 0.351 4.311 3.960 -0.000 0.000 0.297 196 G HA3 0.351 4.311 3.960 -0.000 0.000 0.297 196 G C -1.920 172.920 174.900 -0.099 0.000 1.448 196 G CA -0.946 44.135 45.100 -0.032 0.000 0.838 196 G HN -0.169 nan 8.290 nan 0.000 0.579 197 V N 0.447 120.259 119.914 -0.169 0.000 2.525 197 V HA 0.701 4.821 4.120 -0.000 0.000 0.299 197 V C 0.115 176.072 176.094 -0.228 0.000 1.034 197 V CA -0.710 61.393 62.300 -0.328 0.000 0.863 197 V CB 1.549 33.025 31.823 -0.579 0.000 0.999 197 V HN 0.803 nan 8.190 nan 0.000 0.423 198 S N 3.000 118.536 115.700 -0.273 0.000 2.525 198 S HA 0.680 5.150 4.470 -0.000 0.000 0.290 198 S C -0.364 174.112 174.600 -0.207 0.000 1.152 198 S CA -0.447 57.639 58.200 -0.189 0.000 1.072 198 S CB 1.713 64.815 63.200 -0.163 0.000 1.027 198 S HN 0.493 nan 8.310 nan 0.000 0.500 199 V N 4.079 123.916 119.914 -0.127 0.000 2.284 199 V HA 0.630 4.750 4.120 -0.000 0.000 0.274 199 V C 0.990 177.049 176.094 -0.057 0.000 1.023 199 V CA 0.470 62.710 62.300 -0.100 0.000 0.808 199 V CB -0.138 31.644 31.823 -0.067 0.000 1.035 199 V HN 1.224 nan 8.190 nan 0.000 0.445 200 G N 4.644 113.415 108.800 -0.050 0.000 4.315 200 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.280 200 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.280 200 G C 0.900 175.773 174.900 -0.045 0.000 1.649 200 G CA 0.987 46.071 45.100 -0.027 0.000 1.108 200 G HN 1.024 nan 8.290 nan 0.000 0.667 201 S N -0.453 115.220 115.700 -0.046 0.000 2.658 201 S HA 0.303 4.773 4.470 -0.000 0.000 0.277 201 S C 0.995 175.564 174.600 -0.052 0.000 1.078 201 S CA 1.381 59.550 58.200 -0.052 0.000 1.124 201 S CB -0.247 62.929 63.200 -0.040 0.000 1.016 201 S HN 1.978 nan 8.310 nan 0.000 0.543 202 S N 2.854 118.530 115.700 -0.041 0.000 2.437 202 S HA 0.231 4.700 4.470 -0.000 0.000 0.304 202 S C -0.003 174.572 174.600 -0.043 0.000 1.167 202 S CA -0.180 58.000 58.200 -0.034 0.000 1.106 202 S CB 0.010 63.197 63.200 -0.021 0.000 1.099 202 S HN 0.303 nan 8.310 nan 0.000 0.524 203 T N 5.211 119.742 114.554 -0.039 0.000 2.891 203 T HA 0.157 4.507 4.350 -0.000 0.000 0.258 203 T C 1.024 175.713 174.700 -0.018 0.000 0.942 203 T CA -0.124 61.955 62.100 -0.035 0.000 1.200 203 T CB -0.804 68.058 68.868 -0.010 0.000 0.922 203 T HN 0.745 nan 8.240 nan 0.000 0.585 204 L N 1.292 122.502 121.223 -0.021 0.000 2.701 204 L HA 0.577 4.917 4.340 -0.000 0.000 0.238 204 L C 0.096 176.980 176.870 0.022 0.000 1.106 204 L CA 0.219 55.059 54.840 0.001 0.000 0.898 204 L CB -0.046 42.013 42.059 -0.001 0.000 1.188 204 L HN 0.317 nan 8.230 nan 0.000 0.508 205 L N -0.917 120.317 121.223 0.019 0.000 2.323 205 L HA 0.385 4.725 4.340 -0.000 0.000 0.265 205 L C 0.626 177.527 176.870 0.051 0.000 1.012 205 L CA -1.010 53.874 54.840 0.072 0.000 0.820 205 L CB 1.925 44.065 42.059 0.135 0.000 1.334 205 L HN 0.133 nan 8.230 nan 0.000 0.427 206 c N 1.207 119.877 118.600 0.117 0.000 4.259 206 c HA -0.161 4.409 4.570 -0.000 0.000 0.294 206 c C 0.965 175.077 174.090 0.038 0.000 1.459 206 c CA 0.320 56.702 56.329 0.087 0.000 2.016 206 c CB -2.273 40.246 42.510 0.015 0.000 1.274 206 c HN 0.828 nan 8.230 nan 0.000 0.792 207 E N 0.796 121.020 120.200 0.039 0.000 2.415 207 E HA 0.328 4.678 4.350 -0.000 0.000 0.263 207 E C 0.784 177.401 176.600 0.028 0.000 0.995 207 E CA 0.539 56.956 56.400 0.028 0.000 0.915 207 E CB 0.264 29.980 29.700 0.027 0.000 0.951 207 E HN 0.638 nan 8.360 nan 0.000 0.449 208 D N 0.923 121.333 120.400 0.017 0.000 2.661 208 D HA -0.115 4.525 4.640 -0.000 0.000 0.183 208 D C 0.575 176.883 176.300 0.012 0.000 0.935 208 D CA 1.345 55.355 54.000 0.016 0.000 1.004 208 D CB -1.653 39.160 40.800 0.022 0.000 1.053 208 D HN 1.002 nan 8.370 nan 0.000 0.459 209 G N -0.284 108.521 108.800 0.008 0.000 2.629 209 G HA2 0.395 4.355 3.960 -0.000 0.000 0.686 209 G HA3 0.395 4.355 3.960 -0.000 0.000 0.686 209 G C -0.005 174.921 174.900 0.043 0.000 1.232 209 G CA -0.098 45.005 45.100 0.004 0.000 0.803 209 G HN 1.464 nan 8.290 nan 0.000 0.638 210 c N -0.456 118.173 118.600 0.048 0.000 3.233 210 c HA 0.833 5.403 4.570 -0.000 0.000 0.358 210 c C -0.587 173.564 174.090 0.103 0.000 1.461 210 c CA -1.293 55.104 56.329 0.112 0.000 1.180 210 c CB 0.766 43.413 42.510 0.227 0.000 1.604 210 c HN 1.258 nan 8.230 nan 0.000 0.437 211 L N 1.442 122.766 121.223 0.167 0.000 2.334 211 L HA 0.779 5.119 4.340 -0.000 0.000 0.273 211 L C 0.169 177.148 176.870 0.182 0.000 1.013 211 L CA -0.503 54.418 54.840 0.135 0.000 0.816 211 L CB 1.710 43.839 42.059 0.116 0.000 1.278 211 L HN 1.098 nan 8.230 nan 0.000 0.431 212 A N 3.180 126.064 122.820 0.106 0.000 2.340 212 A HA 0.584 4.904 4.320 -0.000 0.000 0.297 212 A C -1.095 176.534 177.584 0.075 0.000 1.195 212 A CA -0.442 51.642 52.037 0.078 0.000 0.769 212 A CB 1.227 20.190 19.000 -0.062 0.000 1.163 212 A HN 0.561 nan 8.150 nan 0.000 0.472 213 L N 3.965 125.250 121.223 0.102 0.000 2.281 213 L HA 0.500 4.839 4.340 -0.000 0.000 0.285 213 L C -0.439 176.484 176.870 0.089 0.000 1.074 213 L CA 0.117 55.031 54.840 0.123 0.000 0.817 213 L CB 1.260 43.396 42.059 0.128 0.000 1.168 213 L HN 0.420 nan 8.230 nan 0.000 0.434 214 V N 4.576 124.574 119.914 0.140 0.000 2.339 214 V HA 0.291 4.411 4.120 -0.000 0.000 0.261 214 V C -0.343 175.818 176.094 0.111 0.000 1.058 214 V CA -0.470 61.902 62.300 0.121 0.000 0.897 214 V CB 0.582 32.513 31.823 0.180 0.000 1.052 214 V HN 0.685 nan 8.190 nan 0.000 0.480 215 D N 3.479 123.898 120.400 0.033 0.000 2.461 215 D HA 0.242 4.882 4.640 -0.000 0.000 0.240 215 D C 1.316 177.569 176.300 -0.077 0.000 1.094 215 D CA -0.144 53.843 54.000 -0.022 0.000 0.868 215 D CB 1.990 42.814 40.800 0.039 0.000 1.062 215 D HN 0.594 nan 8.370 nan 0.000 0.530 216 T N -0.231 114.171 114.554 -0.254 0.000 3.035 216 T HA 0.046 4.396 4.350 -0.000 0.000 0.268 216 T C 1.608 176.310 174.700 0.003 0.000 1.109 216 T CA 0.547 62.484 62.100 -0.273 0.000 1.119 216 T CB 0.116 68.401 68.868 -0.972 0.000 0.900 216 T HN 0.300 nan 8.240 nan 0.000 0.503 217 G N 0.546 109.320 108.800 -0.044 0.000 3.233 217 G HA2 0.534 4.494 3.960 -0.000 0.000 0.227 217 G HA3 0.534 4.494 3.960 -0.000 0.000 0.227 217 G C 0.339 175.233 174.900 -0.011 0.000 1.175 217 G CA -0.039 45.044 45.100 -0.028 0.000 0.781 217 G HN 0.785 nan 8.290 nan 0.000 0.542 218 A N 0.156 122.988 122.820 0.020 0.000 2.271 218 A HA 0.638 4.958 4.320 -0.000 0.000 0.317 218 A C 1.310 178.884 177.584 -0.018 0.000 1.245 218 A CA -0.188 51.856 52.037 0.013 0.000 0.857 218 A CB 1.063 20.093 19.000 0.050 0.000 1.175 218 A HN 0.105 nan 8.150 nan 0.000 0.512 219 S N 1.299 116.886 115.700 -0.188 0.000 2.368 219 S HA -0.055 4.415 4.470 -0.000 0.000 0.225 219 S C 0.341 174.740 174.600 -0.335 0.000 1.030 219 S CA 1.501 59.457 58.200 -0.406 0.000 0.999 219 S CB -0.399 62.197 63.200 -1.007 0.000 0.844 219 S HN 0.729 nan 8.310 nan 0.000 0.459 220 Y N -0.428 119.923 120.300 0.085 0.000 2.654 220 Y HA 0.617 5.166 4.550 -0.000 0.000 0.327 220 Y C 0.153 176.136 175.900 0.138 0.000 1.122 220 Y CA -1.912 56.259 58.100 0.118 0.000 1.227 220 Y CB 0.337 38.806 38.460 0.015 0.000 1.370 220 Y HN -0.075 nan 8.280 nan 0.000 0.528 221 I N 1.461 122.262 120.570 0.384 0.000 2.353 221 I HA 0.428 4.598 4.170 -0.000 0.000 0.293 221 I C -0.363 175.954 176.117 0.333 0.000 0.992 221 I CA -0.047 61.422 61.300 0.283 0.000 1.268 221 I CB 1.006 39.159 38.000 0.255 0.000 1.387 221 I HN 0.678 nan 8.210 nan 0.000 0.478 222 S N 4.094 119.968 115.700 0.289 0.000 2.588 222 S HA 0.934 5.404 4.470 -0.000 0.000 0.275 222 S C -0.629 173.979 174.600 0.013 0.000 1.130 222 S CA -0.658 57.658 58.200 0.194 0.000 0.855 222 S CB 2.164 65.475 63.200 0.186 0.000 1.116 222 S HN 0.804 nan 8.310 nan 0.000 0.472 223 G N 0.548 109.130 108.800 -0.364 0.000 2.766 223 G HA2 0.649 4.609 3.960 -0.000 0.000 0.288 223 G HA3 0.649 4.609 3.960 -0.000 0.000 0.288 223 G C -0.401 174.168 174.900 -0.552 0.000 1.408 223 G CA -0.329 44.164 45.100 -1.012 0.000 0.852 223 G HN 1.540 nan 8.290 nan 0.000 0.487 224 S N -0.849 114.521 115.700 -0.550 0.000 2.563 224 S HA 0.149 4.619 4.470 -0.000 0.000 0.284 224 S C 1.463 175.947 174.600 -0.194 0.000 1.331 224 S CA 0.858 58.900 58.200 -0.264 0.000 1.047 224 S CB 0.971 64.054 63.200 -0.196 0.000 0.859 224 S HN 0.573 nan 8.310 nan 0.000 0.514 225 T N 2.771 117.273 114.554 -0.086 0.000 2.685 225 T HA -0.174 4.176 4.350 -0.000 0.000 0.268 225 T C 2.142 176.820 174.700 -0.036 0.000 1.034 225 T CA 2.162 64.244 62.100 -0.030 0.000 1.149 225 T CB -0.834 68.038 68.868 0.006 0.000 0.860 225 T HN 0.922 nan 8.240 nan 0.000 0.449 226 S N 0.809 116.481 115.700 -0.046 0.000 2.387 226 S HA -0.021 4.449 4.470 -0.000 0.000 0.226 226 S C 2.353 176.929 174.600 -0.041 0.000 1.026 226 S CA 0.937 59.122 58.200 -0.026 0.000 0.972 226 S CB -0.488 62.706 63.200 -0.011 0.000 0.814 226 S HN 0.324 nan 8.310 nan 0.000 0.477 227 S N 1.857 117.499 115.700 -0.098 0.000 2.353 227 S HA -0.019 4.451 4.470 -0.000 0.000 0.222 227 S C 1.858 176.396 174.600 -0.103 0.000 1.035 227 S CA 1.368 59.509 58.200 -0.098 0.000 1.025 227 S CB -0.480 62.521 63.200 -0.332 0.000 0.902 227 S HN 0.391 nan 8.310 nan 0.000 0.440 228 I N 2.158 122.612 120.570 -0.192 0.000 2.163 228 I HA -0.212 3.958 4.170 -0.000 0.000 0.243 228 I C 2.530 178.542 176.117 -0.174 0.000 1.085 228 I CA 1.670 62.847 61.300 -0.206 0.000 1.347 228 I CB -1.815 36.047 38.000 -0.231 0.000 1.044 228 I HN 0.527 nan 8.210 nan 0.000 0.408 229 E N 1.398 121.569 120.200 -0.049 0.000 2.097 229 E HA -0.253 4.097 4.350 -0.000 0.000 0.196 229 E C 2.083 178.683 176.600 -0.000 0.000 1.000 229 E CA 1.483 57.899 56.400 0.027 0.000 0.804 229 E CB -0.415 29.322 29.700 0.061 0.000 0.740 229 E HN 0.425 nan 8.360 nan 0.000 0.454 230 K N 0.240 120.637 120.400 -0.005 0.000 2.025 230 K HA -0.071 4.249 4.320 -0.000 0.000 0.207 230 K C 2.266 178.865 176.600 -0.003 0.000 1.049 230 K CA 1.125 57.418 56.287 0.009 0.000 0.933 230 K CB -0.308 32.209 32.500 0.028 0.000 0.714 230 K HN 0.098 nan 8.250 nan 0.000 0.438 231 L N 1.168 122.385 121.223 -0.010 0.000 1.990 231 L HA -0.257 4.083 4.340 -0.000 0.000 0.213 231 L C 2.203 179.033 176.870 -0.066 0.000 1.072 231 L CA 1.783 56.613 54.840 -0.017 0.000 0.755 231 L CB -0.300 41.773 42.059 0.023 0.000 0.889 231 L HN 0.189 nan 8.230 nan 0.000 0.432 232 M N -0.673 118.839 119.600 -0.147 0.000 2.159 232 M HA -0.228 4.252 4.480 -0.000 0.000 0.263 232 M C 2.224 178.516 176.300 -0.014 0.000 1.063 232 M CA 1.709 56.915 55.300 -0.157 0.000 1.110 232 M CB -1.413 30.916 32.600 -0.453 0.000 1.374 232 M HN 0.493 nan 8.290 nan 0.000 0.411 233 E N 0.358 120.561 120.200 0.005 0.000 2.049 233 E HA -0.218 4.132 4.350 -0.000 0.000 0.198 233 E C 1.959 178.574 176.600 0.026 0.000 1.007 233 E CA 1.814 58.233 56.400 0.031 0.000 0.809 233 E CB 0.041 29.758 29.700 0.027 0.000 0.749 233 E HN 0.459 nan 8.360 nan 0.000 0.450 234 A N 0.804 123.633 122.820 0.014 0.000 1.940 234 A HA -0.154 4.166 4.320 -0.000 0.000 0.219 234 A C 2.189 179.788 177.584 0.026 0.000 1.176 234 A CA 1.338 53.384 52.037 0.015 0.000 0.631 234 A CB -0.550 18.452 19.000 0.003 0.000 0.814 234 A HN 0.321 nan 8.150 nan 0.000 0.446 235 L N -1.499 119.742 121.223 0.029 0.000 2.418 235 L HA 0.184 4.523 4.340 -0.000 0.000 0.218 235 L C 1.649 178.559 176.870 0.067 0.000 1.125 235 L CA 0.491 55.367 54.840 0.060 0.000 0.835 235 L CB -0.463 41.645 42.059 0.082 0.000 0.953 235 L HN 0.560 nan 8.230 nan 0.000 0.454 236 G N 0.620 109.456 108.800 0.060 0.000 2.198 236 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.257 236 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.257 236 G C 0.225 175.177 174.900 0.086 0.000 1.042 236 G CA 0.113 45.252 45.100 0.065 0.000 0.791 236 G HN 0.525 nan 8.290 nan 0.000 0.502 237 A N -0.805 122.086 122.820 0.118 0.000 2.279 237 A HA 0.854 5.173 4.320 -0.000 0.000 0.303 237 A C 0.278 177.993 177.584 0.218 0.000 1.108 237 A CA -0.264 51.875 52.037 0.170 0.000 0.830 237 A CB 0.825 19.948 19.000 0.204 0.000 1.106 237 A HN 0.379 nan 8.150 nan 0.000 0.493 238 K N 1.131 121.627 120.400 0.159 0.000 2.159 238 K HA 0.349 4.669 4.320 -0.000 0.000 0.266 238 K C -0.267 176.265 176.600 -0.113 0.000 0.975 238 K CA -0.426 55.890 56.287 0.047 0.000 0.865 238 K CB 1.571 34.068 32.500 -0.005 0.000 1.087 238 K HN 0.574 nan 8.250 nan 0.000 0.446 239 K N 3.680 123.878 120.400 -0.336 0.000 2.312 239 K HA 0.181 4.501 4.320 -0.000 0.000 0.287 239 K C -0.459 175.847 176.600 -0.490 0.000 1.062 239 K CA -0.084 55.700 56.287 -0.838 0.000 0.934 239 K CB 0.466 32.528 32.500 -0.730 0.000 1.027 239 K HN 0.506 nan 8.250 nan 0.000 0.478 243 F N 1.217 121.139 119.950 -0.046 0.000 2.682 243 F HA 0.444 4.970 4.527 -0.000 0.000 0.308 243 F C 0.254 176.019 175.800 -0.058 0.000 1.093 243 F CA -0.360 57.648 58.000 0.013 0.000 1.244 243 F CB 0.219 39.270 39.000 0.086 0.000 1.052 243 F HN 0.253 nan 8.300 nan 0.000 0.573 244 D N -2.159 118.200 120.400 -0.068 0.000 2.768 244 D HA 0.216 4.855 4.640 -0.000 0.000 0.327 244 D C -1.557 174.609 176.300 -0.222 0.000 1.302 244 D CA -0.639 53.208 54.000 -0.256 0.000 0.897 244 D CB 1.192 41.922 40.800 -0.116 0.000 1.420 244 D HN -0.155 nan 8.370 nan 0.000 0.494 245 Y N -0.844 119.326 120.300 -0.218 0.000 2.468 245 Y HA 0.562 5.112 4.550 -0.000 0.000 0.342 245 Y C 0.300 176.182 175.900 -0.030 0.000 1.021 245 Y CA -0.718 57.325 58.100 -0.095 0.000 1.079 245 Y CB 2.215 40.633 38.460 -0.071 0.000 1.226 245 Y HN 0.471 nan 8.280 nan 0.000 0.460 246 V N 0.222 120.219 119.914 0.138 0.000 3.040 246 V HA 0.906 5.026 4.120 -0.000 0.000 0.312 246 V C -1.433 174.729 176.094 0.112 0.000 1.115 246 V CA -0.904 61.461 62.300 0.109 0.000 0.998 246 V CB 1.610 33.465 31.823 0.053 0.000 1.042 246 V HN 0.540 nan 8.190 nan 0.000 0.433 247 V N 1.124 121.096 119.914 0.097 0.000 3.102 247 V HA 0.536 4.656 4.120 -0.000 0.000 0.312 247 V C -0.143 175.985 176.094 0.058 0.000 1.135 247 V CA -1.029 61.320 62.300 0.081 0.000 1.022 247 V CB 2.480 34.357 31.823 0.090 0.000 1.056 247 V HN 1.023 nan 8.190 nan 0.000 0.436 248 K N 1.591 122.018 120.400 0.045 0.000 2.379 248 K HA 0.150 4.470 4.320 -0.000 0.000 0.284 248 K C 1.005 177.624 176.600 0.033 0.000 1.044 248 K CA -0.228 56.080 56.287 0.034 0.000 0.974 248 K CB 0.487 33.004 32.500 0.027 0.000 0.962 248 K HN 0.816 nan 8.250 nan 0.000 0.474 249 c N 2.442 121.061 118.600 0.032 0.000 2.385 249 c HA -0.214 4.356 4.570 -0.000 0.000 0.275 249 c C 2.339 176.440 174.090 0.019 0.000 1.199 249 c CA 1.401 57.747 56.329 0.029 0.000 1.782 249 c CB -1.169 41.359 42.510 0.030 0.000 2.068 249 c HN 0.956 nan 8.230 nan 0.000 0.471 250 N N 1.249 119.959 118.700 0.017 0.000 2.289 250 N HA -0.173 4.567 4.740 -0.000 0.000 0.184 250 N C 1.326 176.842 175.510 0.010 0.000 1.016 250 N CA 1.437 54.494 53.050 0.011 0.000 0.872 250 N CB -0.648 37.846 38.487 0.011 0.000 0.973 250 N HN 0.657 nan 8.380 nan 0.000 0.433 251 E N 0.366 120.575 120.200 0.015 0.000 2.216 251 E HA -0.006 4.344 4.350 -0.000 0.000 0.192 251 E C 2.023 178.628 176.600 0.009 0.000 0.988 251 E CA 0.568 56.978 56.400 0.017 0.000 0.834 251 E CB -0.239 29.478 29.700 0.029 0.000 0.772 251 E HN 0.555 nan 8.360 nan 0.000 0.479 252 G N 2.522 111.323 108.800 0.003 0.000 2.553 252 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.218 252 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.218 252 G C -0.830 174.036 174.900 -0.058 0.000 1.195 252 G CA 0.814 45.898 45.100 -0.026 0.000 0.779 252 G HN 0.272 nan 8.290 nan 0.000 0.577 253 P HA -0.029 nan 4.420 nan 0.000 0.221 253 P C 1.605 178.881 177.300 -0.039 0.000 1.145 253 P CA 1.799 64.869 63.100 -0.050 0.000 0.795 253 P CB -0.277 31.404 31.700 -0.031 0.000 0.775 254 T N -4.171 110.371 114.554 -0.020 0.000 3.122 254 T HA 0.195 4.545 4.350 -0.000 0.000 0.250 254 T C 0.584 175.291 174.700 0.011 0.000 1.067 254 T CA -0.360 61.737 62.100 -0.005 0.000 0.966 254 T CB -0.353 68.517 68.868 0.003 0.000 1.002 254 T HN -0.188 nan 8.240 nan 0.000 0.542 255 L N 3.476 124.704 121.223 0.010 0.000 2.467 255 L HA 0.360 4.699 4.340 -0.000 0.000 0.270 255 L C -1.782 175.142 176.870 0.091 0.000 1.205 255 L CA -1.937 52.943 54.840 0.067 0.000 0.828 255 L CB -0.086 42.026 42.059 0.090 0.000 1.101 255 L HN 0.082 nan 8.230 nan 0.000 0.479 256 P HA 0.150 nan 4.420 nan 0.000 0.274 256 P C -0.948 176.454 177.300 0.169 0.000 1.256 256 P CA -0.635 62.525 63.100 0.101 0.000 0.795 256 P CB 0.517 32.253 31.700 0.060 0.000 1.038 257 D N -0.064 120.403 120.400 0.111 0.000 2.357 257 D HA 0.293 4.932 4.640 -0.000 0.000 0.242 257 D C 0.120 176.448 176.300 0.047 0.000 1.153 257 D CA 0.421 54.499 54.000 0.129 0.000 0.918 257 D CB 0.213 41.048 40.800 0.059 0.000 1.181 257 D HN 0.226 nan 8.370 nan 0.000 0.435 258 I N 0.774 121.341 120.570 -0.005 0.000 2.447 258 I HA 0.170 4.340 4.170 -0.000 0.000 0.287 258 I C -0.126 175.815 176.117 -0.294 0.000 1.023 258 I CA -0.483 60.678 61.300 -0.231 0.000 1.083 258 I CB 1.726 39.503 38.000 -0.372 0.000 1.245 258 I HN 0.001 nan 8.210 nan 0.000 0.434 259 S N 5.310 120.764 115.700 -0.410 0.000 2.549 259 S HA 0.710 5.179 4.470 -0.000 0.000 0.297 259 S C -0.892 173.356 174.600 -0.586 0.000 1.115 259 S CA -0.370 57.641 58.200 -0.314 0.000 1.059 259 S CB 0.870 63.966 63.200 -0.173 0.000 1.046 259 S HN 0.294 nan 8.310 nan 0.000 0.506 260 F N 1.859 121.833 119.950 0.040 0.000 2.460 260 F HA 0.295 4.822 4.527 -0.000 0.000 0.341 260 F C 0.343 176.216 175.800 0.121 0.000 1.130 260 F CA -0.695 57.302 58.000 -0.005 0.000 0.962 260 F CB 1.003 39.976 39.000 -0.045 0.000 1.171 260 F HN 0.626 nan 8.300 nan 0.000 0.436 261 H N 5.234 124.339 119.070 0.059 0.000 2.911 261 H HA 0.542 5.098 4.556 -0.000 0.000 0.273 261 H C -1.147 174.231 175.328 0.083 0.000 1.157 261 H CA -0.365 55.716 56.048 0.056 0.000 1.402 261 H CB 0.403 30.154 29.762 -0.018 0.000 1.463 261 H HN 0.560 nan 8.280 nan 0.000 0.475 262 L N 4.033 125.483 121.223 0.377 0.000 2.376 262 L HA 0.296 4.636 4.340 -0.000 0.000 0.275 262 L C 0.957 177.986 176.870 0.264 0.000 0.987 262 L CA -0.685 54.286 54.840 0.220 0.000 0.828 262 L CB 1.989 44.114 42.059 0.110 0.000 1.249 262 L HN 0.897 nan 8.230 nan 0.000 0.409 263 G N 1.964 110.844 108.800 0.133 0.000 2.421 263 G HA2 -0.046 3.914 3.960 -0.000 0.000 0.300 263 G HA3 -0.046 3.914 3.960 -0.000 0.000 0.300 263 G C 0.969 175.974 174.900 0.175 0.000 0.974 263 G CA 0.986 46.169 45.100 0.140 0.000 1.062 263 G HN 1.391 nan 8.290 nan 0.000 0.514 264 G N -1.327 107.583 108.800 0.183 0.000 2.376 264 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.208 264 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.208 264 G C 0.391 175.359 174.900 0.113 0.000 1.032 264 G CA 0.894 46.091 45.100 0.161 0.000 0.641 264 G HN 1.080 nan 8.290 nan 0.000 0.503 265 K N 0.904 121.373 120.400 0.115 0.000 2.267 265 K HA 0.605 4.925 4.320 -0.000 0.000 0.246 265 K C -1.190 175.319 176.600 -0.150 0.000 0.954 265 K CA -0.634 55.573 56.287 -0.134 0.000 0.824 265 K CB 1.994 34.294 32.500 -0.334 0.000 1.167 265 K HN 0.114 nan 8.250 nan 0.000 0.431 266 E N 1.598 121.613 120.200 -0.309 0.000 2.200 266 E HA 0.173 4.523 4.350 -0.000 0.000 0.283 266 E C -1.568 174.780 176.600 -0.420 0.000 1.015 266 E CA -0.332 55.928 56.400 -0.233 0.000 0.819 266 E CB 0.566 30.128 29.700 -0.231 0.000 1.081 266 E HN 0.291 nan 8.360 nan 0.000 0.397 267 Y N 2.531 122.806 120.300 -0.042 0.000 2.504 267 Y HA 0.273 4.822 4.550 -0.000 0.000 0.339 267 Y C -0.064 175.967 175.900 0.218 0.000 0.974 267 Y CA -0.623 57.408 58.100 -0.115 0.000 1.232 267 Y CB 1.257 39.514 38.460 -0.339 0.000 1.108 267 Y HN 0.305 nan 8.280 nan 0.000 0.509 268 T N 5.354 120.081 114.554 0.289 0.000 2.767 268 T HA 0.545 4.895 4.350 -0.000 0.000 0.288 268 T C -0.157 174.716 174.700 0.289 0.000 0.963 268 T CA -0.634 61.612 62.100 0.244 0.000 1.019 268 T CB 0.504 69.431 68.868 0.098 0.000 0.923 268 T HN 0.345 nan 8.240 nan 0.000 0.468 269 L N 2.571 123.967 121.223 0.287 0.000 2.329 269 L HA 0.526 4.865 4.340 -0.000 0.000 0.279 269 L C 0.646 177.680 176.870 0.274 0.000 1.014 269 L CA -0.839 54.173 54.840 0.287 0.000 0.814 269 L CB 1.861 44.170 42.059 0.416 0.000 1.257 269 L HN 0.560 nan 8.230 nan 0.000 0.424 270 T N -0.288 114.389 114.554 0.206 0.000 2.936 270 T HA 0.152 4.502 4.350 -0.000 0.000 0.282 270 T C 1.206 175.915 174.700 0.015 0.000 1.003 270 T CA -0.374 61.803 62.100 0.129 0.000 1.005 270 T CB 1.683 70.571 68.868 0.034 0.000 1.097 270 T HN 0.788 nan 8.240 nan 0.000 0.532 271 S N 1.080 116.666 115.700 -0.190 0.000 2.399 271 S HA -0.122 4.348 4.470 -0.000 0.000 0.231 271 S C 2.304 176.579 174.600 -0.543 0.000 1.022 271 S CA 0.861 58.640 58.200 -0.703 0.000 0.983 271 S CB -0.604 62.353 63.200 -0.406 0.000 0.803 271 S HN 0.765 nan 8.310 nan 0.000 0.480 272 A N 2.281 124.951 122.820 -0.251 0.000 2.019 272 A HA -0.130 4.190 4.320 -0.000 0.000 0.219 272 A C 1.793 179.278 177.584 -0.165 0.000 1.164 272 A CA 1.526 53.457 52.037 -0.178 0.000 0.644 272 A CB -0.490 18.447 19.000 -0.104 0.000 0.805 272 A HN 0.465 nan 8.150 nan 0.000 0.449 273 D N -1.596 118.732 120.400 -0.120 0.000 2.249 273 D HA -0.042 4.598 4.640 -0.000 0.000 0.205 273 D C 1.226 177.538 176.300 0.020 0.000 0.962 273 D CA 1.518 55.500 54.000 -0.029 0.000 0.860 273 D CB -0.146 40.694 40.800 0.067 0.000 0.955 273 D HN 0.862 nan 8.370 nan 0.000 0.505 274 Y N -1.269 119.012 120.300 -0.033 0.000 2.527 274 Y HA 0.434 4.984 4.550 -0.000 0.000 0.247 274 Y C 0.132 175.992 175.900 -0.067 0.000 1.138 274 Y CA -0.577 57.511 58.100 -0.020 0.000 1.228 274 Y CB 0.145 38.661 38.460 0.093 0.000 1.252 274 Y HN -0.366 nan 8.280 nan 0.000 0.531 275 V N 1.751 121.457 119.914 -0.347 0.000 2.532 275 V HA 0.209 4.329 4.120 -0.000 0.000 0.295 275 V C -0.705 175.263 176.094 -0.211 0.000 1.041 275 V CA -0.667 61.520 62.300 -0.188 0.000 0.926 275 V CB 1.168 32.859 31.823 -0.219 0.000 0.992 275 V HN 0.134 nan 8.190 nan 0.000 0.457 276 F N 3.037 123.015 119.950 0.046 0.000 2.567 276 F HA 0.277 4.803 4.527 -0.000 0.000 0.352 276 F C 1.023 176.836 175.800 0.020 0.000 1.229 276 F CA -0.177 57.851 58.000 0.047 0.000 1.228 276 F CB 0.303 39.346 39.000 0.072 0.000 1.568 276 F HN 0.409 nan 8.300 nan 0.000 0.634 277 Q N 3.015 122.867 119.800 0.087 0.000 2.325 277 Q HA 0.057 4.396 4.340 -0.000 0.000 0.256 277 Q C 0.585 176.634 176.000 0.082 0.000 1.142 277 Q CA 0.574 56.412 55.803 0.059 0.000 0.902 277 Q CB 0.639 29.378 28.738 0.002 0.000 1.350 277 Q HN 0.734 nan 8.270 nan 0.000 0.449 278 E N 1.666 121.917 120.200 0.085 0.000 2.475 278 E HA -0.013 4.337 4.350 -0.000 0.000 0.205 278 E C -0.042 176.585 176.600 0.045 0.000 0.822 278 E CA -0.214 56.227 56.400 0.068 0.000 1.240 278 E CB 0.308 30.053 29.700 0.076 0.000 1.222 278 E HN 0.450 nan 8.360 nan 0.000 0.581 279 K N 2.190 122.598 120.400 0.012 0.000 3.966 279 K HA -0.215 4.104 4.320 -0.000 0.000 0.269 279 K C -0.494 176.114 176.600 0.013 0.000 0.755 279 K CA 0.887 57.180 56.287 0.011 0.000 0.541 279 K CB -0.906 31.599 32.500 0.009 0.000 1.898 279 K HN -0.128 nan 8.250 nan 0.000 0.433 280 K N 0.622 121.032 120.400 0.016 0.000 2.523 280 K HA 0.472 4.792 4.320 -0.000 0.000 0.257 280 K C -0.360 176.255 176.600 0.025 0.000 0.932 280 K CA -0.803 55.496 56.287 0.020 0.000 0.812 280 K CB 1.683 34.195 32.500 0.021 0.000 1.326 280 K HN 0.152 nan 8.250 nan 0.000 0.433 281 L N 1.084 122.323 121.223 0.028 0.000 2.334 281 L HA 0.567 4.906 4.340 -0.000 0.000 0.275 281 L C -0.399 176.502 176.870 0.051 0.000 1.036 281 L CA -0.921 53.941 54.840 0.036 0.000 0.807 281 L CB 1.720 43.795 42.059 0.028 0.000 1.231 281 L HN 0.452 nan 8.230 nan 0.000 0.438 282 c N 1.076 119.718 118.600 0.069 0.000 2.364 282 c HA 0.460 5.030 4.570 -0.000 0.000 0.324 282 c C 0.545 174.717 174.090 0.137 0.000 1.234 282 c CA -0.588 55.801 56.329 0.100 0.000 1.417 282 c CB 1.456 44.018 42.510 0.087 0.000 2.101 282 c HN 0.791 nan 8.230 nan 0.000 0.466 283 T N 4.529 119.191 114.554 0.180 0.000 2.860 283 T HA 0.399 4.748 4.350 -0.000 0.000 0.299 283 T C -0.132 174.763 174.700 0.326 0.000 1.045 283 T CA -0.271 61.960 62.100 0.219 0.000 1.071 283 T CB 0.416 69.401 68.868 0.194 0.000 0.985 283 T HN 0.413 nan 8.240 nan 0.000 0.537 284 L N 1.148 122.543 121.223 0.286 0.000 2.329 284 L HA 0.547 4.887 4.340 -0.000 0.000 0.279 284 L C 0.751 177.824 176.870 0.339 0.000 1.014 284 L CA -1.134 53.893 54.840 0.311 0.000 0.814 284 L CB 1.506 43.728 42.059 0.273 0.000 1.257 284 L HN 0.794 nan 8.230 nan 0.000 0.424 285 A N 4.939 127.976 122.820 0.361 0.000 2.648 285 A HA 0.440 4.760 4.320 -0.000 0.000 0.269 285 A C 0.242 178.053 177.584 0.378 0.000 1.392 285 A CA 0.025 52.296 52.037 0.389 0.000 1.019 285 A CB -0.705 18.546 19.000 0.418 0.000 1.009 285 A HN 0.563 nan 8.150 nan 0.000 0.565 286 I N 0.086 120.853 120.570 0.328 0.000 2.447 286 I HA 0.402 4.571 4.170 -0.000 0.000 0.287 286 I C -0.651 175.627 176.117 0.268 0.000 1.023 286 I CA -0.621 60.859 61.300 0.301 0.000 1.083 286 I CB 1.636 39.741 38.000 0.176 0.000 1.245 286 I HN 0.242 nan 8.210 nan 0.000 0.434 287 H N 3.181 122.303 119.070 0.087 0.000 2.855 287 H HA 0.764 5.319 4.556 -0.000 0.000 0.363 287 H C -0.413 174.959 175.328 0.074 0.000 1.185 287 H CA -0.580 55.527 56.048 0.098 0.000 1.174 287 H CB 2.033 31.883 29.762 0.147 0.000 1.857 287 H HN 0.660 nan 8.280 nan 0.000 0.565 288 A N 1.940 124.880 122.820 0.201 0.000 2.305 288 A HA 0.702 5.022 4.320 -0.000 0.000 0.322 288 A C -0.950 176.710 177.584 0.127 0.000 1.187 288 A CA -0.540 51.555 52.037 0.096 0.000 0.825 288 A CB 0.283 19.344 19.000 0.102 0.000 1.164 288 A HN 0.482 nan 8.150 nan 0.000 0.498 289 M N 2.771 122.404 119.600 0.055 0.000 2.255 289 M HA 0.258 4.738 4.480 -0.000 0.000 0.275 289 M C -1.887 174.425 176.300 0.021 0.000 1.050 289 M CA -0.560 54.786 55.300 0.077 0.000 0.978 289 M CB 1.868 34.534 32.600 0.109 0.000 1.761 289 M HN 0.571 nan 8.290 nan 0.000 0.479 290 D N 4.288 124.704 120.400 0.028 0.000 2.396 290 D HA 0.482 5.121 4.640 -0.000 0.000 0.225 290 D C -0.219 176.096 176.300 0.025 0.000 1.121 290 D CA -0.080 53.924 54.000 0.007 0.000 0.853 290 D CB 1.560 42.365 40.800 0.008 0.000 1.043 290 D HN 0.498 nan 8.370 nan 0.000 0.500 291 I N 4.037 124.620 120.570 0.022 0.000 2.365 291 I HA 0.173 4.343 4.170 -0.000 0.000 0.291 291 I C -2.072 174.063 176.117 0.030 0.000 1.004 291 I CA -1.757 59.566 61.300 0.039 0.000 1.311 291 I CB 1.223 39.253 38.000 0.049 0.000 1.401 291 I HN -0.007 nan 8.210 nan 0.000 0.491 292 P HA 0.223 nan 4.420 nan 0.000 0.277 292 P C -2.505 174.809 177.300 0.022 0.000 1.240 292 P CA -1.436 61.677 63.100 0.023 0.000 0.798 292 P CB -0.044 31.668 31.700 0.020 0.000 0.979 293 P HA 0.089 nan 4.420 nan 0.000 0.269 293 P C -1.822 175.486 177.300 0.013 0.000 1.215 293 P CA -1.073 62.037 63.100 0.016 0.000 0.780 293 P CB -0.509 31.198 31.700 0.012 0.000 0.898 294 P HA -0.028 nan 4.420 nan 0.000 0.229 294 P C 1.172 178.483 177.300 0.018 0.000 1.160 294 P CA 1.216 64.323 63.100 0.010 0.000 0.777 294 P CB -0.257 31.445 31.700 0.003 0.000 0.814 295 T N -1.252 113.318 114.554 0.027 0.000 2.896 295 T HA 0.110 4.459 4.350 -0.000 0.000 0.263 295 T C 1.212 175.939 174.700 0.045 0.000 1.050 295 T CA 1.282 63.406 62.100 0.040 0.000 1.140 295 T CB -0.512 68.388 68.868 0.055 0.000 0.877 295 T HN 0.188 nan 8.240 nan 0.000 0.457 296 G N 1.600 110.423 108.800 0.039 0.000 2.552 296 G HA2 0.561 4.521 3.960 -0.000 0.000 0.318 296 G HA3 0.561 4.521 3.960 -0.000 0.000 0.318 296 G C -2.930 171.987 174.900 0.029 0.000 1.240 296 G CA -1.602 43.520 45.100 0.037 0.000 1.002 296 G HN -0.009 nan 8.290 nan 0.000 0.493 297 P HA 0.316 nan 4.420 nan 0.000 0.271 297 P C -0.359 176.967 177.300 0.043 0.000 1.216 297 P CA 0.104 63.215 63.100 0.019 0.000 0.776 297 P CB 1.210 32.913 31.700 0.005 0.000 0.881 298 T N -0.425 114.150 114.554 0.035 0.000 2.816 298 T HA 0.431 4.780 4.350 -0.000 0.000 0.299 298 T C -1.237 173.503 174.700 0.065 0.000 1.230 298 T CA -0.645 61.516 62.100 0.102 0.000 1.007 298 T CB 0.661 69.599 68.868 0.117 0.000 1.289 298 T HN 0.185 nan 8.240 nan 0.000 0.508 299 W N 0.969 122.292 121.300 0.037 0.000 2.313 299 W HA 0.668 5.328 4.660 -0.000 0.000 0.328 299 W C 0.176 176.702 176.519 0.011 0.000 1.197 299 W CA -0.331 57.036 57.345 0.036 0.000 1.235 299 W CB 0.942 30.422 29.460 0.033 0.000 1.158 299 W HN 0.937 nan 8.180 nan 0.000 0.578 300 A N 3.756 126.707 122.820 0.218 0.000 2.318 300 A HA 0.727 5.046 4.320 -0.000 0.000 0.317 300 A C -1.313 176.320 177.584 0.081 0.000 1.159 300 A CA -0.775 51.340 52.037 0.130 0.000 0.799 300 A CB 0.519 19.586 19.000 0.112 0.000 1.194 300 A HN 0.650 nan 8.150 nan 0.000 0.479 301 L N 4.034 125.231 121.223 -0.044 0.000 2.287 301 L HA 0.481 4.820 4.340 -0.000 0.000 0.280 301 L C 1.006 177.863 176.870 -0.023 0.000 1.055 301 L CA -0.328 54.406 54.840 -0.178 0.000 0.863 301 L CB 0.836 42.514 42.059 -0.635 0.000 1.245 301 L HN 0.901 nan 8.230 nan 0.000 0.432 302 G N 1.077 109.923 108.800 0.078 0.000 2.849 302 G HA2 0.420 4.379 3.960 -0.000 0.000 0.174 302 G HA3 0.420 4.379 3.960 -0.000 0.000 0.174 302 G C 1.051 176.060 174.900 0.182 0.000 1.370 302 G CA 0.300 45.467 45.100 0.113 0.000 1.040 302 G HN 0.548 nan 8.290 nan 0.000 0.582 303 A N -1.013 121.936 122.820 0.215 0.000 1.986 303 A HA -0.067 4.253 4.320 -0.000 0.000 0.220 303 A C 2.403 180.129 177.584 0.237 0.000 1.171 303 A CA 2.774 54.973 52.037 0.271 0.000 0.640 303 A CB -1.236 17.891 19.000 0.212 0.000 0.811 303 A HN 0.521 nan 8.150 nan 0.000 0.451 304 T N -1.200 113.505 114.554 0.252 0.000 2.720 304 T HA -0.168 4.182 4.350 -0.000 0.000 0.268 304 T C 1.590 176.411 174.700 0.201 0.000 1.037 304 T CA 1.680 63.924 62.100 0.241 0.000 1.144 304 T CB -0.347 68.708 68.868 0.312 0.000 0.864 304 T HN 0.511 nan 8.240 nan 0.000 0.444 305 F N 1.095 121.074 119.950 0.050 0.000 2.118 305 F HA 0.190 4.717 4.527 -0.000 0.000 0.293 305 F C 2.004 177.830 175.800 0.042 0.000 1.102 305 F CA 0.659 58.667 58.000 0.013 0.000 1.247 305 F CB -0.224 38.692 39.000 -0.140 0.000 1.017 305 F HN 0.012 nan 8.300 nan 0.000 0.475 306 I N 0.150 120.846 120.570 0.210 0.000 2.423 306 I HA -0.300 3.869 4.170 -0.000 0.000 0.254 306 I C 2.343 178.437 176.117 -0.039 0.000 1.151 306 I CA 1.115 62.449 61.300 0.057 0.000 1.421 306 I CB -0.515 37.407 38.000 -0.131 0.000 1.079 306 I HN 0.122 nan 8.210 nan 0.000 0.431 307 R N 0.827 121.321 120.500 -0.011 0.000 2.120 307 R HA -0.212 4.127 4.340 -0.000 0.000 0.234 307 R C 2.247 178.469 176.300 -0.130 0.000 1.123 307 R CA 1.435 57.505 56.100 -0.049 0.000 0.975 307 R CB -0.166 30.133 30.300 -0.003 0.000 0.866 307 R HN 0.231 nan 8.270 nan 0.000 0.446 308 K N -0.469 119.752 120.400 -0.298 0.000 2.242 308 K HA 0.045 4.365 4.320 -0.000 0.000 0.200 308 K C -0.463 175.628 176.600 -0.848 0.000 1.050 308 K CA 0.641 56.559 56.287 -0.616 0.000 0.981 308 K CB 0.491 32.500 32.500 -0.819 0.000 0.795 308 K HN -0.140 nan 8.250 nan 0.000 0.477 309 F N 1.027 120.879 119.950 -0.163 0.000 2.460 309 F HA 0.261 4.788 4.527 -0.000 0.000 0.341 309 F C -0.609 175.286 175.800 0.157 0.000 1.130 309 F CA -1.493 56.489 58.000 -0.030 0.000 0.962 309 F CB 0.697 39.529 39.000 -0.280 0.000 1.171 309 F HN -0.127 nan 8.300 nan 0.000 0.436 310 Y N 2.703 123.170 120.300 0.278 0.000 2.620 310 Y HA 0.264 4.814 4.550 -0.000 0.000 0.330 310 Y C 0.195 176.254 175.900 0.265 0.000 1.186 310 Y CA 0.425 58.679 58.100 0.257 0.000 1.467 310 Y CB 0.416 39.026 38.460 0.251 0.000 1.262 310 Y HN 0.591 nan 8.280 nan 0.000 0.550 311 T N 7.072 121.491 114.554 -0.224 0.000 2.807 311 T HA 0.244 4.593 4.350 -0.000 0.000 0.279 311 T C -1.093 173.255 174.700 -0.586 0.000 0.993 311 T CA -0.894 60.994 62.100 -0.353 0.000 0.970 311 T CB 1.210 69.819 68.868 -0.433 0.000 0.950 311 T HN 0.646 nan 8.240 nan 0.000 0.441 312 E N 2.495 122.217 120.200 -0.797 0.000 2.158 312 E HA 0.419 4.768 4.350 -0.000 0.000 0.271 312 E C -1.370 174.574 176.600 -1.094 0.000 0.911 312 E CA -0.735 55.182 56.400 -0.805 0.000 0.767 312 E CB 0.755 29.902 29.700 -0.922 0.000 1.120 312 E HN 0.445 nan 8.360 nan 0.000 0.405 313 F N 3.272 122.699 119.950 -0.873 0.000 2.334 313 F HA 0.186 4.713 4.527 -0.000 0.000 0.367 313 F C 0.289 175.623 175.800 -0.778 0.000 1.115 313 F CA -0.770 56.494 58.000 -1.227 0.000 1.116 313 F CB 0.971 38.542 39.000 -2.381 0.000 1.230 313 F HN 0.334 nan 8.300 nan 0.000 0.484 314 D N 3.734 124.041 120.400 -0.155 0.000 2.380 314 D HA 0.203 4.843 4.640 -0.000 0.000 0.230 314 D C 1.170 177.639 176.300 0.282 0.000 1.154 314 D CA 0.055 54.068 54.000 0.021 0.000 0.859 314 D CB 0.681 41.463 40.800 -0.031 0.000 1.045 314 D HN 0.496 nan 8.370 nan 0.000 0.495 315 R N 2.440 123.119 120.500 0.298 0.000 2.055 315 R HA 0.016 4.356 4.340 -0.000 0.000 0.228 315 R C 2.040 178.470 176.300 0.217 0.000 1.143 315 R CA 0.297 56.614 56.100 0.363 0.000 0.945 315 R CB 0.106 30.674 30.300 0.446 0.000 0.841 315 R HN 0.288 nan 8.270 nan 0.000 0.429 316 R N 1.054 121.649 120.500 0.158 0.000 2.159 316 R HA -0.188 4.152 4.340 -0.000 0.000 0.252 316 R C 0.780 177.109 176.300 0.048 0.000 1.144 316 R CA 2.111 58.265 56.100 0.089 0.000 0.961 316 R CB -0.623 29.709 30.300 0.054 0.000 0.877 316 R HN 0.401 nan 8.270 nan 0.000 0.444 317 N N -0.138 118.578 118.700 0.028 0.000 2.214 317 N HA 0.058 4.798 4.740 -0.000 0.000 0.214 317 N C -0.904 174.608 175.510 0.003 0.000 1.132 317 N CA -0.074 52.967 53.050 -0.015 0.000 0.856 317 N CB 0.238 38.674 38.487 -0.085 0.000 1.020 317 N HN 0.189 nan 8.380 nan 0.000 0.509 318 N N 1.367 120.101 118.700 0.057 0.000 2.669 318 N HA -0.242 4.498 4.740 -0.000 0.000 0.266 318 N C -1.085 174.475 175.510 0.082 0.000 1.024 318 N CA 0.660 53.747 53.050 0.061 0.000 0.766 318 N CB -0.682 37.774 38.487 -0.052 0.000 0.898 318 N HN 0.477 nan 8.380 nan 0.000 0.548 319 R N -0.883 119.707 120.500 0.151 0.000 2.752 319 R HA 0.745 5.085 4.340 -0.000 0.000 0.271 319 R C -1.381 174.985 176.300 0.110 0.000 1.026 319 R CA -0.935 55.239 56.100 0.122 0.000 0.901 319 R CB 1.338 31.668 30.300 0.051 0.000 1.243 319 R HN 0.079 nan 8.270 nan 0.000 0.463 320 I N 0.517 121.066 120.570 -0.035 0.000 2.465 320 I HA 0.660 4.829 4.170 -0.000 0.000 0.291 320 I C -0.179 175.606 176.117 -0.553 0.000 1.014 320 I CA -0.944 60.098 61.300 -0.430 0.000 1.093 320 I CB 2.419 40.095 38.000 -0.540 0.000 1.267 320 I HN 0.866 nan 8.210 nan 0.000 0.431 321 G N 5.053 113.341 108.800 -0.853 0.000 2.452 321 G HA2 0.740 4.700 3.960 -0.000 0.000 0.324 321 G HA3 0.740 4.700 3.960 -0.000 0.000 0.324 321 G C -1.416 172.983 174.900 -0.835 0.000 1.214 321 G CA -0.253 44.214 45.100 -1.054 0.000 0.947 321 G HN 0.276 nan 8.290 nan 0.000 0.478 322 F N 0.457 120.363 119.950 -0.073 0.000 2.522 322 F HA 0.815 5.341 4.527 -0.000 0.000 0.324 322 F C 0.511 176.432 175.800 0.202 0.000 1.077 322 F CA -0.722 57.349 58.000 0.119 0.000 0.944 322 F CB 2.672 41.666 39.000 -0.011 0.000 1.175 322 F HN 0.700 nan 8.300 nan 0.000 0.468 323 A N 2.193 125.235 122.820 0.370 0.000 2.572 323 A HA 0.592 4.912 4.320 -0.000 0.000 0.295 323 A C -1.459 176.329 177.584 0.339 0.000 1.072 323 A CA -0.803 51.283 52.037 0.082 0.000 0.691 323 A CB 1.414 19.982 19.000 -0.720 0.000 1.291 323 A HN 0.799 nan 8.150 nan 0.000 0.404 324 L N 1.846 123.247 121.223 0.296 0.000 2.584 324 L HA 0.282 4.622 4.340 -0.000 0.000 0.272 324 L C 0.912 177.884 176.870 0.171 0.000 1.195 324 L CA -0.012 54.965 54.840 0.228 0.000 0.920 324 L CB 0.646 42.784 42.059 0.133 0.000 1.173 324 L HN 0.931 nan 8.230 nan 0.000 0.489 325 A N 6.241 129.151 122.820 0.149 0.000 2.351 325 A HA 0.614 4.934 4.320 -0.000 0.000 0.257 325 A C -0.046 177.634 177.584 0.158 0.000 1.087 325 A CA -0.384 51.800 52.037 0.244 0.000 0.798 325 A CB 0.725 19.908 19.000 0.306 0.000 1.033 325 A HN 0.919 nan 8.150 nan 0.000 0.488 326 R N 0.000 120.614 120.500 0.190 0.000 2.786 326 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 326 R CA 0.000 56.171 56.100 0.119 0.000 0.921 326 R CB 0.000 30.301 30.300 0.001 0.000 0.687 326 R HN 0.000 nan 8.270 nan 0.000 0.535