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 1evi_1_A DATA FIRST_RESID 1 DATA SEQUENCE MRVVVIGAGV IGLSTALCIH ERYHSVLQPL DVKVYADRFT PFTTTDVAAG DATA SEQUENCE LWQPYTSEPS NPQEANWNQQ TFNYLLSHIG SPNAANMGLT PVSGYNLFRE DATA SEQUENCE AVPDPYWKDM VLGFRKLTPR ELDMFPDYRY GWFNTSLILE GRKYLQWLTE DATA SEQUENCE RLTERGVKFF LRKVESFEEV ARGGADVIIN CTGVWAGVLQ PDPLLQPGRG DATA SEQUENCE QIIKVDAPWL KNFIITHDLE RGIYNSPYII PGLQAVTLGG TFQVGNWNEI DATA SEQUENCE NNIQDHNTIW EGCCRLEPTL KDAKIVGEYT GFRPVRPQVR LEREQLRFGS DATA SEQUENCE SNTEVIHNYG HGGYGLTIHW GCALEVAKLF GKVLEERNLL 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.324 176.300 0.039 0.000 1.140 1 M CA 0.000 55.307 55.300 0.012 0.000 0.988 1 M CB 0.000 32.596 32.600 -0.006 0.000 1.302 2 R N 2.698 123.213 120.500 0.025 0.000 2.246 2 R HA 0.634 4.974 4.340 0.000 0.000 0.332 2 R C -1.381 174.943 176.300 0.041 0.000 0.974 2 R CA -0.670 55.448 56.100 0.030 0.000 0.837 2 R CB 1.480 31.789 30.300 0.015 0.000 1.145 2 R HN 0.429 nan 8.270 nan 0.000 0.467 3 V N 4.063 124.016 119.914 0.064 0.000 2.435 3 V HA 0.331 4.451 4.120 0.000 0.000 0.290 3 V C -0.006 176.086 176.094 -0.003 0.000 1.030 3 V CA -0.827 61.523 62.300 0.082 0.000 0.881 3 V CB 1.994 33.924 31.823 0.179 0.000 0.983 3 V HN 0.409 nan 8.190 nan 0.000 0.445 4 V N 5.586 125.482 119.914 -0.031 0.000 2.350 4 V HA 0.380 4.500 4.120 0.000 0.000 0.285 4 V C -0.125 175.930 176.094 -0.064 0.000 1.014 4 V CA -0.582 61.643 62.300 -0.125 0.000 0.831 4 V CB 1.784 33.513 31.823 -0.157 0.000 1.000 4 V HN 0.627 nan 8.190 nan 0.000 0.433 5 V N 6.658 126.536 119.914 -0.059 0.000 2.383 5 V HA 0.428 4.548 4.120 0.000 0.000 0.275 5 V C 0.097 176.234 176.094 0.072 0.000 1.036 5 V CA -0.290 62.022 62.300 0.019 0.000 0.889 5 V CB 1.473 33.320 31.823 0.040 0.000 0.985 5 V HN 0.669 nan 8.190 nan 0.000 0.459 6 I N 4.814 125.453 120.570 0.114 0.000 2.306 6 I HA 0.711 4.881 4.170 0.000 0.000 0.288 6 I C 0.667 176.878 176.117 0.156 0.000 1.036 6 I CA -0.028 61.377 61.300 0.176 0.000 1.221 6 I CB 1.083 39.213 38.000 0.217 0.000 1.385 6 I HN 0.851 nan 8.210 nan 0.000 0.472 7 G N 4.214 113.095 108.800 0.135 0.000 3.162 7 G HA2 0.187 4.147 3.960 0.000 0.000 0.599 7 G HA3 0.187 4.147 3.960 0.000 0.000 0.599 7 G C -0.345 174.612 174.900 0.095 0.000 1.335 7 G CA -0.330 44.831 45.100 0.102 0.000 1.091 7 G HN 0.780 nan 8.290 nan 0.000 0.570 8 A N 1.266 124.100 122.820 0.023 0.000 2.577 8 A HA 0.742 5.062 4.320 0.000 0.000 0.280 8 A C 1.429 179.041 177.584 0.046 0.000 1.331 8 A CA 1.181 53.254 52.037 0.060 0.000 0.935 8 A CB -0.157 18.869 19.000 0.044 0.000 1.082 8 A HN 1.935 nan 8.150 nan 0.000 0.525 9 G N -1.626 107.213 108.800 0.065 0.000 2.531 9 G HA2 0.341 4.301 3.960 0.000 0.000 0.281 9 G HA3 0.341 4.301 3.960 0.000 0.000 0.281 9 G C 1.060 175.986 174.900 0.043 0.000 1.382 9 G CA 0.348 45.488 45.100 0.066 0.000 1.045 9 G HN 0.352 nan 8.290 nan 0.000 0.533 10 V N -0.118 119.816 119.914 0.033 0.000 2.594 10 V HA -0.106 4.014 4.120 0.000 0.000 0.253 10 V C 2.400 178.536 176.094 0.069 0.000 1.069 10 V CA 1.308 63.614 62.300 0.011 0.000 1.082 10 V CB -0.480 31.341 31.823 -0.004 0.000 0.680 10 V HN 0.508 nan 8.190 nan 0.000 0.469 11 I N 0.469 121.089 120.570 0.085 0.000 2.584 11 I HA 0.032 4.202 4.170 0.000 0.000 0.255 11 I C 2.536 178.711 176.117 0.097 0.000 1.145 11 I CA 1.445 62.803 61.300 0.096 0.000 1.462 11 I CB -1.934 36.155 38.000 0.150 0.000 1.102 11 I HN 0.390 nan 8.210 nan 0.000 0.433 12 G N 1.550 110.413 108.800 0.104 0.000 2.424 12 G HA2 -0.096 3.864 3.960 0.000 0.000 0.214 12 G HA3 -0.096 3.864 3.960 0.000 0.000 0.214 12 G C 1.754 176.706 174.900 0.087 0.000 1.202 12 G CA 0.212 45.373 45.100 0.102 0.000 0.793 12 G HN 0.256 nan 8.290 nan 0.000 0.534 13 L N 1.630 122.898 121.223 0.076 0.000 2.042 13 L HA -0.124 4.216 4.340 0.000 0.000 0.210 13 L C 3.318 180.219 176.870 0.051 0.000 1.076 13 L CA 1.744 56.622 54.840 0.063 0.000 0.749 13 L CB -0.752 41.297 42.059 -0.017 0.000 0.893 13 L HN 0.459 nan 8.230 nan 0.000 0.432 14 S N -1.312 114.428 115.700 0.065 0.000 2.383 14 S HA -0.153 4.317 4.470 0.000 0.000 0.227 14 S C 1.917 176.529 174.600 0.020 0.000 1.026 14 S CA 1.569 59.856 58.200 0.144 0.000 0.981 14 S CB -0.719 62.684 63.200 0.339 0.000 0.818 14 S HN 0.355 nan 8.310 nan 0.000 0.472 15 T N 2.314 116.854 114.554 -0.024 0.000 2.904 15 T HA 0.234 4.584 4.350 0.000 0.000 0.267 15 T C 2.183 176.832 174.700 -0.085 0.000 1.059 15 T CA 1.072 63.110 62.100 -0.104 0.000 1.137 15 T CB -0.645 68.184 68.868 -0.065 0.000 0.879 15 T HN 0.616 nan 8.240 nan 0.000 0.467 16 A N 1.398 124.206 122.820 -0.021 0.000 1.873 16 A HA 0.022 4.342 4.320 0.000 0.000 0.215 16 A C 2.206 179.782 177.584 -0.012 0.000 1.186 16 A CA 1.173 53.203 52.037 -0.011 0.000 0.616 16 A CB -0.758 18.268 19.000 0.045 0.000 0.823 16 A HN 0.406 nan 8.150 nan 0.000 0.442 17 L N -0.731 120.499 121.223 0.013 0.000 2.109 17 L HA -0.096 4.244 4.340 0.000 0.000 0.207 17 L C 2.470 179.363 176.870 0.038 0.000 1.086 17 L CA 2.035 56.895 54.840 0.033 0.000 0.760 17 L CB -0.725 41.395 42.059 0.100 0.000 0.910 17 L HN 0.493 nan 8.230 nan 0.000 0.437 18 C N -0.829 118.444 119.300 -0.046 0.000 2.446 18 C HA -0.028 4.432 4.460 0.000 0.000 0.279 18 C C 2.635 177.527 174.990 -0.164 0.000 1.366 18 C CA 0.478 59.393 59.018 -0.172 0.000 1.763 18 C CB -0.898 26.523 27.740 -0.531 0.000 1.929 18 C HN 0.598 nan 8.230 nan 0.000 0.509 19 I N -0.818 119.656 120.570 -0.159 0.000 2.400 19 I HA -0.089 4.081 4.170 0.000 0.000 0.248 19 I C 2.685 178.734 176.117 -0.114 0.000 1.109 19 I CA 1.044 62.212 61.300 -0.219 0.000 1.425 19 I CB -0.754 36.983 38.000 -0.439 0.000 1.094 19 I HN 0.480 nan 8.210 nan 0.000 0.425 20 H N 1.877 120.861 119.070 -0.144 0.000 2.270 20 H HA -0.174 4.382 4.556 0.000 0.000 0.299 20 H C 1.804 177.058 175.328 -0.123 0.000 1.077 20 H CA 1.928 57.920 56.048 -0.094 0.000 1.294 20 H CB 0.055 29.747 29.762 -0.117 0.000 1.371 20 H HN 0.357 nan 8.280 nan 0.000 0.491 21 E N -0.117 120.103 120.200 0.034 0.000 2.267 21 E HA -0.189 4.161 4.350 0.000 0.000 0.197 21 E C 2.400 179.001 176.600 0.001 0.000 0.998 21 E CA 0.602 56.949 56.400 -0.087 0.000 0.830 21 E CB 0.137 29.846 29.700 0.014 0.000 0.751 21 E HN 0.174 nan 8.360 nan 0.000 0.491 22 R N -0.369 120.073 120.500 -0.096 0.000 2.066 22 R HA -0.014 4.326 4.340 0.000 0.000 0.224 22 R C 0.810 176.810 176.300 -0.499 0.000 1.122 22 R CA 1.260 57.151 56.100 -0.349 0.000 0.974 22 R CB 0.119 30.088 30.300 -0.553 0.000 0.871 22 R HN 0.219 nan 8.270 nan 0.000 0.435 23 Y N -0.135 120.183 120.300 0.030 0.000 2.641 23 Y HA 0.138 4.689 4.550 0.000 0.000 0.248 23 Y C 1.457 177.350 175.900 -0.011 0.000 1.170 23 Y CA -0.214 57.903 58.100 0.028 0.000 1.201 23 Y CB 0.315 38.811 38.460 0.060 0.000 1.232 23 Y HN 0.229 nan 8.280 nan 0.000 0.537 24 H N -1.026 117.962 119.070 -0.137 0.000 2.462 24 H HA -0.063 4.493 4.556 0.000 0.000 0.292 24 H C 1.786 177.061 175.328 -0.089 0.000 1.049 24 H CA 1.413 57.312 56.048 -0.248 0.000 1.334 24 H CB -0.513 28.936 29.762 -0.522 0.000 1.404 24 H HN 0.308 nan 8.280 nan 0.000 0.544 25 S N 0.859 116.170 115.700 -0.649 0.000 2.470 25 S HA -0.011 4.459 4.470 0.000 0.000 0.225 25 S C 1.968 176.462 174.600 -0.177 0.000 1.006 25 S CA 0.719 58.618 58.200 -0.502 0.000 0.934 25 S CB -0.532 62.407 63.200 -0.435 0.000 0.778 25 S HN 0.388 nan 8.310 nan 0.000 0.517 26 V N -2.095 117.784 119.914 -0.060 0.000 3.570 26 V HA 0.510 4.630 4.120 0.000 0.000 0.257 26 V C 0.466 176.584 176.094 0.039 0.000 1.272 26 V CA -0.259 62.052 62.300 0.020 0.000 1.079 26 V CB -0.426 31.453 31.823 0.093 0.000 0.829 26 V HN 0.370 nan 8.190 nan 0.000 0.454 27 L N 2.193 123.448 121.223 0.054 0.000 2.265 27 L HA 0.414 4.754 4.340 0.000 0.000 0.289 27 L C 1.067 177.944 176.870 0.011 0.000 1.033 27 L CA -0.653 54.214 54.840 0.045 0.000 0.814 27 L CB 1.922 44.032 42.059 0.085 0.000 1.203 27 L HN 0.319 nan 8.230 nan 0.000 0.423 28 Q N 5.555 125.358 119.800 0.004 0.000 1.336 28 Q HA -0.007 4.333 4.340 0.000 0.000 0.641 28 Q C -1.766 174.238 176.000 0.006 0.000 0.951 28 Q CA 0.472 56.274 55.803 -0.001 0.000 0.888 28 Q CB -2.011 26.726 28.738 -0.001 0.000 0.929 28 Q HN 0.413 nan 8.270 nan 0.000 0.335 29 P HA 0.116 nan 4.420 nan 0.000 0.276 29 P C -1.123 176.192 177.300 0.024 0.000 1.264 29 P CA 0.022 63.132 63.100 0.017 0.000 0.769 29 P CB 0.598 32.307 31.700 0.015 0.000 0.840 30 L N 4.677 125.917 121.223 0.027 0.000 2.506 30 L HA 0.305 4.645 4.340 0.000 0.000 0.247 30 L C -0.575 176.322 176.870 0.046 0.000 1.141 30 L CA -0.458 54.406 54.840 0.039 0.000 0.973 30 L CB -0.021 42.042 42.059 0.006 0.000 1.319 30 L HN 0.106 nan 8.230 nan 0.000 0.455 31 D N 2.978 123.405 120.400 0.045 0.000 2.398 31 D HA 0.125 4.765 4.640 0.000 0.000 0.250 31 D C -0.101 176.219 176.300 0.034 0.000 1.287 31 D CA 0.384 54.408 54.000 0.039 0.000 0.992 31 D CB 0.475 41.296 40.800 0.034 0.000 1.071 31 D HN 0.106 nan 8.370 nan 0.000 0.514 32 V N 3.486 123.416 119.914 0.027 0.000 2.427 32 V HA 0.430 4.550 4.120 0.000 0.000 0.286 32 V C 0.423 176.473 176.094 -0.072 0.000 1.034 32 V CA -0.647 61.651 62.300 -0.005 0.000 0.893 32 V CB 1.407 33.248 31.823 0.029 0.000 0.982 32 V HN 0.424 nan 8.190 nan 0.000 0.452 33 K N 3.076 123.416 120.400 -0.099 0.000 2.532 33 K HA 0.823 5.143 4.320 0.000 0.000 0.265 33 K C -2.062 174.448 176.600 -0.150 0.000 0.948 33 K CA -0.812 55.394 56.287 -0.135 0.000 0.842 33 K CB 2.487 35.042 32.500 0.092 0.000 1.392 33 K HN 0.274 nan 8.250 nan 0.000 0.436 34 V N 2.412 122.296 119.914 -0.050 0.000 2.513 34 V HA 0.390 4.510 4.120 0.000 0.000 0.299 34 V C -1.166 175.174 176.094 0.411 0.000 1.035 34 V CA -0.633 61.777 62.300 0.184 0.000 0.889 34 V CB 1.033 33.154 31.823 0.497 0.000 0.988 34 V HN 0.681 nan 8.190 nan 0.000 0.440 35 Y N 2.645 123.121 120.300 0.294 0.000 2.328 35 Y HA 0.760 5.310 4.550 0.000 0.000 0.336 35 Y C 0.272 176.228 175.900 0.093 0.000 0.960 35 Y CA -0.902 57.346 58.100 0.248 0.000 1.134 35 Y CB 2.177 40.745 38.460 0.179 0.000 1.166 35 Y HN 0.740 nan 8.280 nan 0.000 0.464 36 A N 2.041 124.931 122.820 0.117 0.000 2.547 36 A HA 0.265 4.585 4.320 0.000 0.000 0.297 36 A C -0.381 176.964 177.584 -0.398 0.000 1.056 36 A CA -0.840 51.028 52.037 -0.282 0.000 0.688 36 A CB 1.001 19.593 19.000 -0.679 0.000 1.282 36 A HN 0.812 nan 8.150 nan 0.000 0.400 37 D N 1.321 121.520 120.400 -0.335 0.000 2.340 37 D HA 0.036 4.676 4.640 0.000 0.000 0.220 37 D C 0.402 176.522 176.300 -0.301 0.000 1.039 37 D CA 0.201 54.038 54.000 -0.271 0.000 0.866 37 D CB 0.302 40.964 40.800 -0.229 0.000 0.913 37 D HN 0.598 nan 8.370 nan 0.000 0.523 38 R N -0.449 119.790 120.500 -0.434 0.000 2.563 38 R HA 0.403 4.743 4.340 0.000 0.000 0.262 38 R C -1.994 174.096 176.300 -0.350 0.000 1.128 38 R CA -0.673 55.273 56.100 -0.255 0.000 0.969 38 R CB -0.268 29.945 30.300 -0.146 0.000 1.251 38 R HN -0.135 nan 8.270 nan 0.000 0.442 39 F N 0.080 120.126 119.950 0.159 0.000 2.594 39 F HA 0.435 4.962 4.527 0.000 0.000 0.335 39 F C 1.216 177.051 175.800 0.058 0.000 1.058 39 F CA -0.869 57.173 58.000 0.070 0.000 0.981 39 F CB 1.849 40.852 39.000 0.004 0.000 1.289 39 F HN 0.567 nan 8.300 nan 0.000 0.490 40 T N 3.313 117.945 114.554 0.131 0.000 2.933 40 T HA 0.047 4.397 4.350 0.000 0.000 0.306 40 T C -1.770 172.763 174.700 -0.278 0.000 1.045 40 T CA -0.883 61.161 62.100 -0.093 0.000 1.143 40 T CB 0.319 69.135 68.868 -0.088 0.000 1.003 40 T HN 0.369 nan 8.240 nan 0.000 0.540 41 P HA 0.247 nan 4.420 nan 0.000 0.228 41 P C -0.371 176.513 177.300 -0.693 0.000 1.764 41 P CA -0.105 62.623 63.100 -0.620 0.000 0.929 41 P CB -0.595 30.753 31.700 -0.585 0.000 1.675 42 F N -0.269 119.682 119.950 0.002 0.000 2.698 42 F HA 0.164 4.691 4.527 0.000 0.000 0.304 42 F C 1.475 177.278 175.800 0.006 0.000 1.108 42 F CA -0.496 57.507 58.000 0.005 0.000 1.263 42 F CB 0.224 39.224 39.000 0.000 0.000 1.013 42 F HN -0.092 nan 8.300 nan 0.000 0.532 43 T N -3.939 110.674 114.554 0.097 0.000 2.936 43 T HA 0.242 4.592 4.350 0.000 0.000 0.282 43 T C 1.237 176.020 174.700 0.139 0.000 1.003 43 T CA -0.324 61.848 62.100 0.120 0.000 1.005 43 T CB 1.685 70.596 68.868 0.073 0.000 1.097 43 T HN -0.023 nan 8.240 nan 0.000 0.532 44 T N 1.050 115.743 114.554 0.231 0.000 2.788 44 T HA -0.073 4.277 4.350 0.000 0.000 0.268 44 T C 2.065 176.791 174.700 0.044 0.000 1.044 44 T CA 1.851 64.042 62.100 0.151 0.000 1.139 44 T CB -0.834 68.140 68.868 0.177 0.000 0.867 44 T HN 0.805 nan 8.240 nan 0.000 0.454 45 T N 2.163 116.746 114.554 0.049 0.000 2.849 45 T HA -0.117 4.233 4.350 0.000 0.000 0.270 45 T C 1.542 176.215 174.700 -0.045 0.000 1.066 45 T CA 1.050 63.151 62.100 0.001 0.000 1.130 45 T CB -0.323 68.554 68.868 0.016 0.000 0.864 45 T HN 0.429 nan 8.240 nan 0.000 0.481 46 D N 0.598 120.961 120.400 -0.061 0.000 2.224 46 D HA 0.005 4.645 4.640 0.000 0.000 0.205 46 D C 2.031 178.219 176.300 -0.186 0.000 0.965 46 D CA 0.594 54.515 54.000 -0.132 0.000 0.852 46 D CB 0.095 40.794 40.800 -0.168 0.000 0.947 46 D HN 0.279 nan 8.370 nan 0.000 0.494 47 V N 1.371 121.201 119.914 -0.140 0.000 2.878 47 V HA 0.049 4.169 4.120 0.000 0.000 0.250 47 V C 1.340 177.370 176.094 -0.107 0.000 1.075 47 V CA 0.280 62.492 62.300 -0.147 0.000 1.096 47 V CB -0.412 31.365 31.823 -0.076 0.000 0.724 47 V HN 0.093 nan 8.190 nan 0.000 0.467 48 A N 0.255 123.017 122.820 -0.097 0.000 2.547 48 A HA 0.381 4.701 4.320 0.000 0.000 0.233 48 A C 1.718 179.235 177.584 -0.111 0.000 1.067 48 A CA 0.711 52.687 52.037 -0.101 0.000 0.763 48 A CB 0.104 19.044 19.000 -0.099 0.000 1.007 48 A HN 0.487 nan 8.150 nan 0.000 0.506 49 A N 0.633 123.372 122.820 -0.136 0.000 1.874 49 A HA 0.408 4.728 4.320 0.000 0.000 0.214 49 A C 1.954 179.441 177.584 -0.161 0.000 1.189 49 A CA 1.810 53.757 52.037 -0.150 0.000 0.615 49 A CB -0.723 18.133 19.000 -0.241 0.000 0.830 49 A HN 2.651 nan 8.150 nan 0.000 0.443 50 G N -2.432 106.261 108.800 -0.178 0.000 2.255 50 G HA2 -0.097 3.863 3.960 0.000 0.000 0.196 50 G HA3 -0.097 3.863 3.960 0.000 0.000 0.196 50 G C 0.083 174.885 174.900 -0.163 0.000 0.998 50 G CA 0.067 45.072 45.100 -0.159 0.000 0.656 50 G HN 0.879 nan 8.290 nan 0.000 0.490 51 L N 1.295 122.380 121.223 -0.230 0.000 2.410 51 L HA 0.625 4.965 4.340 0.000 0.000 0.273 51 L C 0.403 177.186 176.870 -0.145 0.000 1.152 51 L CA -0.926 53.766 54.840 -0.247 0.000 0.855 51 L CB 0.378 42.159 42.059 -0.462 0.000 1.129 51 L HN 0.244 nan 8.230 nan 0.000 0.463 52 W N 7.467 128.634 121.300 -0.221 0.000 2.507 52 W HA 0.401 5.061 4.660 0.000 0.000 0.334 52 W C -0.369 175.983 176.519 -0.278 0.000 1.165 52 W CA -0.159 57.100 57.345 -0.143 0.000 1.460 52 W CB 0.015 29.485 29.460 0.018 0.000 1.404 52 W HN 0.627 nan 8.180 nan 0.000 0.435 53 Q N 7.656 127.144 119.800 -0.519 0.000 2.418 53 Q HA 0.232 4.572 4.340 0.000 0.000 0.240 53 Q C -2.576 173.007 176.000 -0.694 0.000 0.859 53 Q CA -1.576 53.801 55.803 -0.709 0.000 0.916 53 Q CB 1.868 30.361 28.738 -0.408 0.000 1.448 53 Q HN 0.173 nan 8.270 nan 0.000 0.439 54 P HA 0.103 nan 4.420 nan 0.000 0.282 54 P C -0.973 176.348 177.300 0.035 0.000 1.286 54 P CA -0.204 62.543 63.100 -0.589 0.000 0.777 54 P CB 0.388 31.717 31.700 -0.619 0.000 1.184 55 Y N -0.822 119.636 120.300 0.264 0.000 2.330 55 Y HA 0.069 4.619 4.550 0.000 0.000 0.341 55 Y C 2.221 178.458 175.900 0.563 0.000 1.278 55 Y CA -0.233 58.089 58.100 0.369 0.000 1.453 55 Y CB -0.868 37.750 38.460 0.262 0.000 1.342 55 Y HN 0.372 nan 8.280 nan 0.000 0.590 56 T N -3.041 111.874 114.554 0.601 0.000 3.035 56 T HA 0.006 4.356 4.350 0.000 0.000 0.268 56 T C 0.551 175.429 174.700 0.298 0.000 1.109 56 T CA 0.522 62.908 62.100 0.478 0.000 1.119 56 T CB -0.487 68.627 68.868 0.409 0.000 0.900 56 T HN 0.470 nan 8.240 nan 0.000 0.503 57 S N 0.557 116.426 115.700 0.282 0.000 2.617 57 S HA 0.437 4.907 4.470 0.000 0.000 0.283 57 S C -0.347 174.350 174.600 0.162 0.000 1.189 57 S CA -1.062 57.235 58.200 0.161 0.000 1.036 57 S CB 1.474 64.725 63.200 0.085 0.000 1.014 57 S HN 0.458 nan 8.310 nan 0.000 0.522 58 E N 2.185 122.392 120.200 0.011 0.000 2.408 58 E HA 0.255 4.605 4.350 0.000 0.000 0.259 58 E C -1.929 174.540 176.600 -0.218 0.000 1.110 58 E CA -1.346 54.910 56.400 -0.240 0.000 0.929 58 E CB 0.071 29.629 29.700 -0.237 0.000 0.971 58 E HN 0.572 nan 8.360 nan 0.000 0.438 59 P HA 0.026 nan 4.420 nan 0.000 0.282 59 P C 0.175 177.380 177.300 -0.160 0.000 1.259 59 P CA -0.329 62.647 63.100 -0.207 0.000 0.826 59 P CB 1.382 32.914 31.700 -0.281 0.000 1.064 60 S N 0.263 115.913 115.700 -0.084 0.000 2.436 60 S HA -0.064 4.406 4.470 0.000 0.000 0.228 60 S C 0.861 175.405 174.600 -0.093 0.000 1.014 60 S CA 0.378 58.536 58.200 -0.070 0.000 0.950 60 S CB -0.653 62.530 63.200 -0.029 0.000 0.784 60 S HN 0.514 nan 8.310 nan 0.000 0.504 61 N N 2.755 121.387 118.700 -0.113 0.000 2.469 61 N HA 0.379 5.119 4.740 0.000 0.000 0.253 61 N C -1.964 173.405 175.510 -0.236 0.000 0.970 61 N CA -2.475 50.484 53.050 -0.151 0.000 0.940 61 N CB 1.778 40.191 38.487 -0.125 0.000 1.128 61 N HN 0.026 nan 8.380 nan 0.000 0.503 62 P HA -0.120 nan 4.420 nan 0.000 0.231 62 P C 0.620 177.716 177.300 -0.339 0.000 1.158 62 P CA 0.861 63.815 63.100 -0.245 0.000 0.763 62 P CB 0.629 32.224 31.700 -0.174 0.000 0.805 63 Q N 0.445 119.943 119.800 -0.503 0.000 2.172 63 Q HA -0.093 4.247 4.340 0.000 0.000 0.200 63 Q C 1.959 177.212 176.000 -1.245 0.000 0.964 63 Q CA 1.180 56.409 55.803 -0.958 0.000 0.855 63 Q CB -0.178 27.825 28.738 -1.225 0.000 0.918 63 Q HN 0.513 nan 8.270 nan 0.000 0.444 64 E N 0.463 120.226 120.200 -0.729 0.000 2.274 64 E HA -0.081 4.269 4.350 0.000 0.000 0.194 64 E C 1.802 178.332 176.600 -0.116 0.000 0.996 64 E CA 0.691 56.914 56.400 -0.294 0.000 0.840 64 E CB 0.047 29.665 29.700 -0.138 0.000 0.772 64 E HN 0.270 nan 8.360 nan 0.000 0.491 65 A N 1.550 124.284 122.820 -0.143 0.000 1.897 65 A HA -0.195 4.125 4.320 0.000 0.000 0.215 65 A C 1.957 179.617 177.584 0.126 0.000 1.181 65 A CA 1.624 53.733 52.037 0.119 0.000 0.620 65 A CB -0.481 18.545 19.000 0.045 0.000 0.821 65 A HN 0.183 nan 8.150 nan 0.000 0.443 66 N N -1.102 117.577 118.700 -0.034 0.000 2.135 66 N HA -0.158 4.582 4.740 0.000 0.000 0.186 66 N C 1.531 177.165 175.510 0.206 0.000 1.027 66 N CA 1.757 54.828 53.050 0.035 0.000 0.849 66 N CB -0.278 38.159 38.487 -0.083 0.000 1.002 66 N HN 0.563 nan 8.380 nan 0.000 0.425 67 W N 1.131 122.502 121.300 0.120 0.000 2.374 67 W HA 0.042 4.702 4.660 0.000 0.000 0.288 67 W C 1.878 178.509 176.519 0.187 0.000 1.218 67 W CA 0.370 57.790 57.345 0.125 0.000 1.245 67 W CB -1.240 28.278 29.460 0.096 0.000 1.126 67 W HN 0.207 nan 8.180 nan 0.000 0.545 68 N N 0.293 119.229 118.700 0.392 0.000 2.106 68 N HA -0.177 4.563 4.740 0.000 0.000 0.188 68 N C 1.739 177.636 175.510 0.645 0.000 1.029 68 N CA 1.590 54.868 53.050 0.381 0.000 0.848 68 N CB -0.749 37.822 38.487 0.139 0.000 1.007 68 N HN 0.295 nan 8.380 nan 0.000 0.423 69 Q N 1.106 121.184 119.800 0.464 0.000 2.030 69 Q HA -0.151 4.189 4.340 0.000 0.000 0.204 69 Q C 1.912 178.138 176.000 0.376 0.000 0.986 69 Q CA 1.647 57.680 55.803 0.383 0.000 0.843 69 Q CB -0.017 28.868 28.738 0.245 0.000 0.904 69 Q HN 0.398 nan 8.270 nan 0.000 0.420 70 Q N -0.783 119.234 119.800 0.363 0.000 2.152 70 Q HA -0.170 4.171 4.340 0.000 0.000 0.206 70 Q C 2.056 178.313 176.000 0.428 0.000 0.985 70 Q CA 1.925 57.945 55.803 0.362 0.000 0.863 70 Q CB -0.084 28.869 28.738 0.358 0.000 0.904 70 Q HN 0.447 nan 8.270 nan 0.000 0.422 71 T N 0.507 115.351 114.554 0.483 0.000 2.821 71 T HA -0.120 4.230 4.350 0.000 0.000 0.267 71 T C 1.333 176.281 174.700 0.414 0.000 1.046 71 T CA 0.859 63.256 62.100 0.495 0.000 1.139 71 T CB -0.304 68.892 68.868 0.547 0.000 0.871 71 T HN 0.231 nan 8.240 nan 0.000 0.454 72 F N 2.917 122.978 119.950 0.185 0.000 2.113 72 F HA -0.076 4.451 4.527 0.000 0.000 0.297 72 F C 2.002 177.679 175.800 -0.204 0.000 1.103 72 F CA 1.043 58.808 58.000 -0.392 0.000 1.248 72 F CB -0.341 38.121 39.000 -0.896 0.000 0.999 72 F HN 0.027 nan 8.300 nan 0.000 0.475 73 N N -0.752 118.004 118.700 0.093 0.000 2.289 73 N HA -0.227 4.513 4.740 0.000 0.000 0.184 73 N C 1.611 177.092 175.510 -0.049 0.000 1.016 73 N CA 1.370 54.434 53.050 0.023 0.000 0.872 73 N CB -0.801 37.758 38.487 0.121 0.000 0.973 73 N HN 0.510 nan 8.380 nan 0.000 0.433 74 Y N 1.235 121.460 120.300 -0.125 0.000 2.176 74 Y HA 0.060 4.610 4.550 0.000 0.000 0.291 74 Y C 1.989 177.784 175.900 -0.176 0.000 1.122 74 Y CA 1.144 59.101 58.100 -0.239 0.000 1.128 74 Y CB -0.383 37.794 38.460 -0.471 0.000 1.005 74 Y HN -0.084 nan 8.280 nan 0.000 0.509 75 L N -0.124 120.937 121.223 -0.270 0.000 2.093 75 L HA -0.206 4.134 4.340 0.000 0.000 0.208 75 L C 2.586 179.211 176.870 -0.408 0.000 1.085 75 L CA 0.951 55.578 54.840 -0.356 0.000 0.755 75 L CB -0.692 41.172 42.059 -0.325 0.000 0.904 75 L HN 0.341 nan 8.230 nan 0.000 0.435 76 L N 0.316 121.204 121.223 -0.559 0.000 2.042 76 L HA -0.213 4.127 4.340 0.000 0.000 0.210 76 L C 2.828 179.489 176.870 -0.349 0.000 1.076 76 L CA 2.162 56.681 54.840 -0.535 0.000 0.749 76 L CB -0.317 41.387 42.059 -0.592 0.000 0.893 76 L HN 0.471 nan 8.230 nan 0.000 0.432 77 S N -2.273 113.218 115.700 -0.348 0.000 2.500 77 S HA -0.224 4.246 4.470 0.000 0.000 0.239 77 S C 1.472 175.818 174.600 -0.423 0.000 0.989 77 S CA 0.955 58.946 58.200 -0.348 0.000 0.951 77 S CB -0.697 62.286 63.200 -0.362 0.000 0.759 77 S HN 0.587 nan 8.310 nan 0.000 0.523 78 H N 0.392 119.222 119.070 -0.399 0.000 2.548 78 H HA 0.326 4.882 4.556 0.000 0.000 0.268 78 H C 0.077 175.229 175.328 -0.292 0.000 0.975 78 H CA 0.197 56.022 56.048 -0.373 0.000 1.195 78 H CB 0.084 29.558 29.762 -0.480 0.000 1.397 78 H HN 0.355 nan 8.280 nan 0.000 0.572 79 I N 1.033 121.494 120.570 -0.181 0.000 2.363 79 I HA 0.168 4.338 4.170 0.000 0.000 0.292 79 I C 1.322 177.357 176.117 -0.136 0.000 1.075 79 I CA 0.619 61.822 61.300 -0.163 0.000 1.333 79 I CB 0.258 38.151 38.000 -0.178 0.000 1.415 79 I HN 0.526 nan 8.210 nan 0.000 0.502 80 G N 4.539 113.271 108.800 -0.113 0.000 2.421 80 G HA2 -0.180 3.780 3.960 0.000 0.000 0.188 80 G HA3 -0.180 3.780 3.960 0.000 0.000 0.188 80 G C 0.345 175.194 174.900 -0.085 0.000 1.001 80 G CA 0.115 45.160 45.100 -0.092 0.000 0.693 80 G HN 0.656 nan 8.290 nan 0.000 0.479 81 S N 1.291 116.933 115.700 -0.096 0.000 2.617 81 S HA 0.671 5.141 4.470 0.000 0.000 0.283 81 S C -0.193 174.362 174.600 -0.074 0.000 1.189 81 S CA -0.527 57.626 58.200 -0.079 0.000 1.036 81 S CB 1.824 64.975 63.200 -0.083 0.000 1.014 81 S HN 0.082 nan 8.310 nan 0.000 0.522 82 P HA -0.022 nan 4.420 nan 0.000 0.221 82 P C 0.395 177.654 177.300 -0.067 0.000 1.150 82 P CA 0.881 63.952 63.100 -0.048 0.000 0.800 82 P CB 0.014 31.702 31.700 -0.021 0.000 0.787 83 N N -0.212 118.440 118.700 -0.079 0.000 2.398 83 N HA 0.090 4.830 4.740 0.000 0.000 0.188 83 N C 1.673 176.979 175.510 -0.339 0.000 1.122 83 N CA 0.527 53.481 53.050 -0.159 0.000 0.866 83 N CB -0.134 38.310 38.487 -0.072 0.000 0.970 83 N HN 0.090 nan 8.380 nan 0.000 0.462 84 A N 1.366 124.025 122.820 -0.268 0.000 1.903 84 A HA -0.171 4.149 4.320 0.000 0.000 0.219 84 A C 2.334 179.708 177.584 -0.350 0.000 1.191 84 A CA 2.116 53.956 52.037 -0.328 0.000 0.638 84 A CB -0.681 18.182 19.000 -0.228 0.000 0.823 84 A HN 0.307 nan 8.150 nan 0.000 0.451 85 A N -0.477 122.193 122.820 -0.249 0.000 2.014 85 A HA -0.119 4.201 4.320 0.000 0.000 0.218 85 A C 1.831 179.288 177.584 -0.212 0.000 1.163 85 A CA 1.427 53.342 52.037 -0.204 0.000 0.652 85 A CB -0.503 18.418 19.000 -0.133 0.000 0.808 85 A HN 0.568 nan 8.150 nan 0.000 0.449 86 N N -0.377 118.177 118.700 -0.242 0.000 2.396 86 N HA -0.018 4.722 4.740 0.000 0.000 0.180 86 N C 1.469 176.795 175.510 -0.306 0.000 1.028 86 N CA 1.088 54.032 53.050 -0.177 0.000 0.893 86 N CB -0.256 38.199 38.487 -0.055 0.000 0.967 86 N HN 0.554 nan 8.380 nan 0.000 0.440 87 M N -0.933 118.269 119.600 -0.664 0.000 2.506 87 M HA 0.120 4.600 4.480 0.000 0.000 0.260 87 M C 0.869 176.957 176.300 -0.352 0.000 1.104 87 M CA 0.486 55.311 55.300 -0.792 0.000 1.112 87 M CB 0.399 32.320 32.600 -1.131 0.000 1.401 87 M HN 0.171 nan 8.290 nan 0.000 0.473 88 G N 1.865 110.484 108.800 -0.302 0.000 2.131 88 G HA2 -0.181 3.780 3.960 0.000 0.000 0.201 88 G HA3 -0.181 3.780 3.960 0.000 0.000 0.201 88 G C -0.598 174.133 174.900 -0.282 0.000 1.000 88 G CA -0.441 44.526 45.100 -0.221 0.000 0.680 88 G HN 0.332 nan 8.290 nan 0.000 0.514 89 L N 1.178 122.195 121.223 -0.343 0.000 2.307 89 L HA 0.935 5.275 4.340 0.000 0.000 0.284 89 L C -0.050 176.669 176.870 -0.251 0.000 1.023 89 L CA 0.132 54.769 54.840 -0.338 0.000 0.810 89 L CB 2.212 43.998 42.059 -0.454 0.000 1.231 89 L HN 0.292 nan 8.230 nan 0.000 0.423 90 T N 5.206 119.638 114.554 -0.203 0.000 3.047 90 T HA 0.555 4.905 4.350 0.000 0.000 0.340 90 T C -2.964 171.663 174.700 -0.121 0.000 1.421 90 T CA -0.933 61.078 62.100 -0.150 0.000 1.090 90 T CB 1.876 70.675 68.868 -0.115 0.000 1.292 90 T HN 0.353 nan 8.240 nan 0.000 0.480 91 P HA 0.437 nan 4.420 nan 0.000 0.276 91 P C -1.133 176.163 177.300 -0.007 0.000 1.230 91 P CA -0.359 62.706 63.100 -0.059 0.000 0.776 91 P CB 0.695 32.363 31.700 -0.054 0.000 0.888 92 V N -0.112 119.829 119.914 0.045 0.000 2.888 92 V HA 0.734 4.854 4.120 0.000 0.000 0.309 92 V C -0.536 175.646 176.094 0.146 0.000 1.114 92 V CA -0.636 61.730 62.300 0.109 0.000 0.940 92 V CB 2.172 34.102 31.823 0.179 0.000 1.021 92 V HN 0.326 nan 8.190 nan 0.000 0.426 93 S N 1.157 116.856 115.700 -0.002 0.000 2.568 93 S HA 1.032 5.502 4.470 0.000 0.000 0.302 93 S C 0.181 174.210 174.600 -0.952 0.000 1.082 93 S CA 0.071 58.068 58.200 -0.338 0.000 1.009 93 S CB 1.744 64.845 63.200 -0.165 0.000 1.069 93 S HN 1.749 nan 8.310 nan 0.000 0.500 94 G N 0.615 108.265 108.800 -1.916 0.000 2.430 94 G HA2 0.516 4.476 3.960 0.000 0.000 0.300 94 G HA3 0.516 4.476 3.960 0.000 0.000 0.300 94 G C -2.352 171.476 174.900 -1.788 0.000 1.330 94 G CA -0.695 43.028 45.100 -2.296 0.000 0.813 94 G HN 0.485 nan 8.290 nan 0.000 0.487 95 Y N -0.175 119.710 120.300 -0.693 0.000 2.534 95 Y HA 0.674 5.224 4.550 0.000 0.000 0.329 95 Y C 0.426 176.281 175.900 -0.074 0.000 1.154 95 Y CA -1.122 56.832 58.100 -0.243 0.000 1.192 95 Y CB 1.828 40.125 38.460 -0.272 0.000 1.275 95 Y HN 0.272 nan 8.280 nan 0.000 0.491 96 N N 2.009 120.770 118.700 0.102 0.000 2.609 96 N HA 0.326 5.066 4.740 0.000 0.000 0.268 96 N C -1.744 173.530 175.510 -0.393 0.000 1.106 96 N CA -0.297 52.719 53.050 -0.056 0.000 0.823 96 N CB 1.154 39.779 38.487 0.230 0.000 1.263 96 N HN 0.535 nan 8.380 nan 0.000 0.533 97 L N 2.534 123.395 121.223 -0.604 0.000 2.292 97 L HA 0.542 4.882 4.340 0.000 0.000 0.284 97 L C -0.365 176.133 176.870 -0.621 0.000 1.065 97 L CA -0.341 54.121 54.840 -0.630 0.000 0.806 97 L CB 0.383 41.822 42.059 -1.033 0.000 1.175 97 L HN 0.232 nan 8.230 nan 0.000 0.431 98 F N 0.930 120.945 119.950 0.109 0.000 2.579 98 F HA 0.446 4.973 4.527 0.000 0.000 0.324 98 F C 0.908 176.954 175.800 0.409 0.000 1.058 98 F CA -0.839 57.324 58.000 0.271 0.000 0.944 98 F CB 1.632 40.735 39.000 0.171 0.000 1.245 98 F HN 0.275 nan 8.300 nan 0.000 0.477 99 R N 0.646 121.431 120.500 0.474 0.000 2.310 99 R HA 0.144 4.484 4.340 0.000 0.000 0.202 99 R C -0.624 175.776 176.300 0.165 0.000 0.933 99 R CA 0.413 56.639 56.100 0.212 0.000 1.054 99 R CB -0.056 30.297 30.300 0.088 0.000 0.985 99 R HN 0.822 nan 8.270 nan 0.000 0.489 100 E N -2.758 117.563 120.200 0.202 0.000 2.439 100 E HA 0.478 4.828 4.350 0.000 0.000 0.279 100 E C -1.568 174.925 176.600 -0.177 0.000 1.077 100 E CA -1.064 55.355 56.400 0.033 0.000 0.849 100 E CB 0.353 30.044 29.700 -0.016 0.000 1.408 100 E HN -0.049 nan 8.360 nan 0.000 0.457 101 A N 0.583 123.111 122.820 -0.488 0.000 2.425 101 A HA 0.557 4.877 4.320 0.000 0.000 0.249 101 A C 0.310 177.480 177.584 -0.690 0.000 1.084 101 A CA 0.158 51.487 52.037 -1.180 0.000 0.781 101 A CB 0.136 18.604 19.000 -0.886 0.000 1.019 101 A HN 0.977 nan 8.150 nan 0.000 0.490 102 V N -0.589 118.920 119.914 -0.674 0.000 3.181 102 V HA 0.836 4.956 4.120 0.000 0.000 0.308 102 V C -2.796 173.254 176.094 -0.073 0.000 1.214 102 V CA -1.925 60.171 62.300 -0.340 0.000 1.053 102 V CB 1.570 33.042 31.823 -0.584 0.000 1.069 102 V HN 0.833 nan 8.190 nan 0.000 0.441 103 P HA 0.394 nan 4.420 nan 0.000 0.279 103 P C -1.083 176.231 177.300 0.023 0.000 1.252 103 P CA -0.163 62.943 63.100 0.010 0.000 0.811 103 P CB 0.660 32.337 31.700 -0.039 0.000 1.035 104 D N 2.275 122.622 120.400 -0.089 0.000 2.443 104 D HA 0.111 4.751 4.640 0.000 0.000 0.239 104 D C -1.718 174.227 176.300 -0.591 0.000 1.136 104 D CA -0.594 53.149 54.000 -0.428 0.000 0.879 104 D CB -0.304 40.228 40.800 -0.446 0.000 1.195 104 D HN 0.320 nan 8.370 nan 0.000 0.443 105 P HA -0.013 nan 4.420 nan 0.000 0.275 105 P C 0.575 177.286 177.300 -0.983 0.000 1.227 105 P CA -0.301 62.143 63.100 -1.094 0.000 0.781 105 P CB 0.340 30.758 31.700 -2.136 0.000 0.906 106 Y N 1.980 121.946 120.300 -0.557 0.000 2.365 106 Y HA -0.123 4.427 4.550 0.000 0.000 0.287 106 Y C 1.592 177.352 175.900 -0.234 0.000 1.162 106 Y CA 0.447 58.358 58.100 -0.315 0.000 1.260 106 Y CB -1.012 37.363 38.460 -0.141 0.000 0.976 106 Y HN 0.429 nan 8.280 nan 0.000 0.548 107 W N 3.419 124.123 121.300 -0.993 0.000 3.388 107 W HA 0.244 4.904 4.660 0.000 0.000 0.324 107 W C 1.271 177.481 176.519 -0.516 0.000 1.250 107 W CA 0.096 57.010 57.345 -0.719 0.000 1.809 107 W CB -0.430 28.596 29.460 -0.723 0.000 1.083 107 W HN 0.279 nan 8.180 nan 0.000 0.685 108 K N 1.009 120.958 120.400 -0.752 0.000 2.103 108 K HA -0.209 4.111 4.320 0.000 0.000 0.207 108 K C 0.918 177.275 176.600 -0.405 0.000 1.048 108 K CA 1.951 57.644 56.287 -0.989 0.000 0.930 108 K CB -0.464 30.995 32.500 -1.735 0.000 0.716 108 K HN -0.157 nan 8.250 nan 0.000 0.444 109 D N 0.333 120.566 120.400 -0.279 0.000 2.347 109 D HA 0.051 4.691 4.640 0.000 0.000 0.213 109 D C 1.749 177.977 176.300 -0.120 0.000 0.985 109 D CA 0.730 54.647 54.000 -0.140 0.000 0.879 109 D CB 0.088 40.824 40.800 -0.106 0.000 0.919 109 D HN 0.325 nan 8.370 nan 0.000 0.526 110 M N 0.204 119.720 119.600 -0.140 0.000 2.193 110 M HA -0.025 4.455 4.480 0.000 0.000 0.265 110 M C 1.216 177.129 176.300 -0.645 0.000 1.071 110 M CA 0.458 55.603 55.300 -0.258 0.000 1.140 110 M CB 0.141 32.674 32.600 -0.112 0.000 1.369 110 M HN -0.138 nan 8.290 nan 0.000 0.423 111 V N -0.661 118.971 119.914 -0.471 0.000 3.641 111 V HA 0.231 4.351 4.120 0.000 0.000 0.286 111 V C 0.096 176.074 176.094 -0.193 0.000 1.027 111 V CA -1.010 60.966 62.300 -0.540 0.000 1.032 111 V CB 0.234 32.034 31.823 -0.039 0.000 1.238 111 V HN 0.052 nan 8.190 nan 0.000 0.439 112 L N 1.713 122.928 121.223 -0.013 0.000 2.296 112 L HA 0.731 5.071 4.340 0.000 0.000 0.286 112 L C 0.964 177.905 176.870 0.119 0.000 1.023 112 L CA 0.756 55.642 54.840 0.076 0.000 0.812 112 L CB 0.001 42.130 42.059 0.117 0.000 1.223 112 L HN 1.244 nan 8.230 nan 0.000 0.421 113 G N 3.245 112.117 108.800 0.120 0.000 2.372 113 G HA2 -0.326 3.634 3.960 0.000 0.000 0.297 113 G HA3 -0.326 3.634 3.960 0.000 0.000 0.297 113 G C -0.106 174.904 174.900 0.184 0.000 1.005 113 G CA 0.139 45.323 45.100 0.140 0.000 1.173 113 G HN 0.497 nan 8.290 nan 0.000 0.511 114 F N 1.779 121.760 119.950 0.050 0.000 2.443 114 F HA 0.699 5.226 4.527 0.000 0.000 0.353 114 F C 0.838 176.666 175.800 0.046 0.000 1.101 114 F CA -0.341 57.685 58.000 0.044 0.000 1.226 114 F CB 0.657 39.624 39.000 -0.056 0.000 1.140 114 F HN 0.660 nan 8.300 nan 0.000 0.557 115 R N 3.304 123.382 120.500 -0.704 0.000 2.690 115 R HA 0.482 4.822 4.340 0.000 0.000 0.269 115 R C -1.849 174.166 176.300 -0.476 0.000 1.037 115 R CA -1.378 54.467 56.100 -0.424 0.000 0.877 115 R CB 0.871 31.106 30.300 -0.109 0.000 1.255 115 R HN 0.375 nan 8.270 nan 0.000 0.467 116 K N 1.539 121.803 120.400 -0.226 0.000 2.218 116 K HA 0.341 4.661 4.320 0.000 0.000 0.276 116 K C -0.058 176.520 176.600 -0.038 0.000 1.022 116 K CA -0.398 55.837 56.287 -0.087 0.000 0.946 116 K CB 0.595 33.074 32.500 -0.035 0.000 1.000 116 K HN 0.418 nan 8.250 nan 0.000 0.468 117 L N 1.610 122.828 121.223 -0.008 0.000 2.473 117 L HA 0.156 4.496 4.340 0.000 0.000 0.268 117 L C 0.884 177.766 176.870 0.020 0.000 1.215 117 L CA -0.102 54.773 54.840 0.059 0.000 0.823 117 L CB 0.436 42.574 42.059 0.132 0.000 1.099 117 L HN 0.794 nan 8.230 nan 0.000 0.483 118 T N -2.368 112.211 114.554 0.041 0.000 2.944 118 T HA 0.350 4.700 4.350 0.000 0.000 0.284 118 T C -1.748 172.977 174.700 0.041 0.000 1.010 118 T CA -1.893 60.225 62.100 0.029 0.000 1.025 118 T CB 1.713 70.588 68.868 0.012 0.000 1.079 118 T HN 0.416 nan 8.240 nan 0.000 0.516 119 P HA -0.168 nan 4.420 nan 0.000 0.217 119 P C 1.411 178.722 177.300 0.018 0.000 1.148 119 P CA 0.975 64.100 63.100 0.041 0.000 0.828 119 P CB 0.156 31.878 31.700 0.036 0.000 0.783 120 R N 0.673 121.174 120.500 0.003 0.000 2.075 120 R HA -0.117 4.223 4.340 0.000 0.000 0.232 120 R C 2.168 178.440 176.300 -0.047 0.000 1.126 120 R CA 1.499 57.586 56.100 -0.022 0.000 0.963 120 R CB -0.176 30.110 30.300 -0.023 0.000 0.858 120 R HN 0.202 nan 8.270 nan 0.000 0.435 121 E N 0.295 120.481 120.200 -0.023 0.000 2.112 121 E HA -0.113 4.237 4.350 0.000 0.000 0.190 121 E C 2.082 178.642 176.600 -0.066 0.000 0.979 121 E CA 0.774 57.149 56.400 -0.042 0.000 0.814 121 E CB -0.013 29.733 29.700 0.076 0.000 0.762 121 E HN 0.311 nan 8.360 nan 0.000 0.460 122 L N 1.525 122.784 121.223 0.060 0.000 2.187 122 L HA -0.196 4.144 4.340 0.000 0.000 0.213 122 L C 1.952 178.847 176.870 0.042 0.000 1.100 122 L CA 0.826 55.758 54.840 0.154 0.000 0.765 122 L CB -0.293 41.858 42.059 0.153 0.000 0.904 122 L HN 0.134 nan 8.230 nan 0.000 0.437 123 D N -0.080 120.290 120.400 -0.050 0.000 2.218 123 D HA -0.183 4.457 4.640 0.000 0.000 0.204 123 D C 2.256 178.442 176.300 -0.190 0.000 0.976 123 D CA 1.211 55.163 54.000 -0.080 0.000 0.853 123 D CB 0.050 40.805 40.800 -0.074 0.000 0.939 123 D HN 0.415 nan 8.370 nan 0.000 0.481 124 M N -0.346 119.008 119.600 -0.410 0.000 2.202 124 M HA -0.127 4.353 4.480 0.000 0.000 0.262 124 M C 0.272 176.150 176.300 -0.703 0.000 1.063 124 M CA 1.131 56.015 55.300 -0.692 0.000 1.097 124 M CB -0.114 31.782 32.600 -1.172 0.000 1.382 124 M HN -0.112 nan 8.290 nan 0.000 0.413 125 F N 0.484 120.407 119.950 -0.044 0.000 2.310 125 F HA 0.288 4.815 4.527 0.000 0.000 0.365 125 F C -1.526 174.311 175.800 0.062 0.000 1.080 125 F CA -2.292 55.721 58.000 0.021 0.000 1.187 125 F CB -0.049 38.968 39.000 0.028 0.000 1.465 125 F HN -0.092 nan 8.300 nan 0.000 0.496 126 P HA -0.189 nan 4.420 nan 0.000 0.218 126 P C 0.560 177.884 177.300 0.040 0.000 1.148 126 P CA 1.473 64.613 63.100 0.067 0.000 0.822 126 P CB 0.431 32.147 31.700 0.027 0.000 0.784 127 D N -1.895 118.528 120.400 0.039 0.000 2.349 127 D HA 0.021 4.661 4.640 0.000 0.000 0.215 127 D C 0.081 176.031 176.300 -0.584 0.000 1.016 127 D CA 0.645 54.500 54.000 -0.242 0.000 0.870 127 D CB -0.073 40.551 40.800 -0.294 0.000 0.917 127 D HN 0.292 nan 8.370 nan 0.000 0.524 128 Y N -0.184 120.172 120.300 0.094 0.000 2.425 128 Y HA 0.290 4.840 4.550 0.000 0.000 0.344 128 Y C 1.170 177.151 175.900 0.135 0.000 0.969 128 Y CA -0.998 57.160 58.100 0.098 0.000 1.052 128 Y CB 1.546 40.029 38.460 0.039 0.000 1.215 128 Y HN -0.243 nan 8.280 nan 0.000 0.451 129 R N 0.723 121.379 120.500 0.260 0.000 2.577 129 R HA 0.364 4.704 4.340 0.000 0.000 0.344 129 R C -1.264 175.235 176.300 0.332 0.000 1.037 129 R CA -0.165 56.076 56.100 0.235 0.000 1.102 129 R CB 0.471 30.866 30.300 0.158 0.000 1.313 129 R HN 0.625 nan 8.270 nan 0.000 0.561 130 Y N -0.722 119.700 120.300 0.203 0.000 2.689 130 Y HA 0.584 5.134 4.550 0.000 0.000 0.333 130 Y C -0.492 175.525 175.900 0.195 0.000 1.208 130 Y CA 0.159 58.369 58.100 0.183 0.000 1.055 130 Y CB 2.067 40.621 38.460 0.157 0.000 1.304 130 Y HN 0.225 nan 8.280 nan 0.000 0.455 131 G N 0.479 109.036 108.800 -0.404 0.000 2.356 131 G HA2 0.291 4.251 3.960 0.000 0.000 0.288 131 G HA3 0.291 4.251 3.960 0.000 0.000 0.288 131 G C -2.368 172.380 174.900 -0.254 0.000 1.302 131 G CA -0.651 44.290 45.100 -0.265 0.000 0.887 131 G HN 0.634 nan 8.290 nan 0.000 0.521 132 W N -1.363 120.005 121.300 0.114 0.000 3.032 132 W HA 0.780 5.440 4.660 0.000 0.000 0.341 132 W C -1.420 175.127 176.519 0.047 0.000 1.202 132 W CA -1.626 55.682 57.345 -0.062 0.000 1.132 132 W CB 1.453 30.823 29.460 -0.151 0.000 1.465 132 W HN 0.604 nan 8.180 nan 0.000 0.576 133 F N 3.123 123.081 119.950 0.013 0.000 2.556 133 F HA 0.509 5.036 4.527 0.000 0.000 0.314 133 F C -0.483 175.277 175.800 -0.066 0.000 1.106 133 F CA -0.392 57.546 58.000 -0.103 0.000 0.911 133 F CB 1.356 40.247 39.000 -0.181 0.000 1.190 133 F HN 0.394 nan 8.300 nan 0.000 0.448 134 N N 2.113 120.452 118.700 -0.601 0.000 3.046 134 N HA 0.260 5.000 4.740 0.000 0.000 0.243 134 N C -2.017 173.315 175.510 -0.296 0.000 1.452 134 N CA -0.760 52.194 53.050 -0.161 0.000 0.882 134 N CB 2.049 40.695 38.487 0.265 0.000 1.425 134 N HN 0.414 nan 8.380 nan 0.000 0.517 135 T N 0.446 114.993 114.554 -0.012 0.000 2.824 135 T HA 0.582 4.932 4.350 0.000 0.000 0.280 135 T C -0.285 174.516 174.700 0.168 0.000 0.995 135 T CA -0.206 61.922 62.100 0.048 0.000 1.009 135 T CB 1.364 70.280 68.868 0.080 0.000 0.955 135 T HN 0.595 nan 8.240 nan 0.000 0.452 136 S N 2.034 117.867 115.700 0.222 0.000 3.132 136 S HA 0.858 5.328 4.470 0.000 0.000 0.322 136 S C -1.743 172.943 174.600 0.143 0.000 1.124 136 S CA -0.713 57.647 58.200 0.266 0.000 0.906 136 S CB 0.593 63.933 63.200 0.234 0.000 1.349 136 S HN 0.551 nan 8.310 nan 0.000 0.686 137 L N 1.494 122.770 121.223 0.088 0.000 2.376 137 L HA 0.650 4.990 4.340 0.000 0.000 0.258 137 L C -1.225 175.616 176.870 -0.048 0.000 1.013 137 L CA -0.966 53.835 54.840 -0.065 0.000 0.822 137 L CB 1.854 43.758 42.059 -0.257 0.000 1.388 137 L HN 0.480 nan 8.230 nan 0.000 0.413 138 I N 2.577 123.084 120.570 -0.105 0.000 2.460 138 I HA 0.409 4.579 4.170 0.000 0.000 0.298 138 I C -0.412 175.601 176.117 -0.174 0.000 0.989 138 I CA -0.390 60.836 61.300 -0.123 0.000 1.173 138 I CB 1.949 39.880 38.000 -0.115 0.000 1.338 138 I HN 0.458 nan 8.210 nan 0.000 0.456 139 L N 5.119 126.234 121.223 -0.181 0.000 2.481 139 L HA 0.296 4.636 4.340 0.000 0.000 0.255 139 L C 0.043 176.791 176.870 -0.204 0.000 1.192 139 L CA -0.427 54.252 54.840 -0.269 0.000 0.924 139 L CB 0.766 42.640 42.059 -0.308 0.000 1.179 139 L HN 0.660 nan 8.230 nan 0.000 0.491 140 E N 1.270 121.368 120.200 -0.170 0.000 2.562 140 E HA -0.013 4.337 4.350 0.000 0.000 0.241 140 E C 1.420 177.983 176.600 -0.061 0.000 1.136 140 E CA 0.699 57.030 56.400 -0.115 0.000 0.952 140 E CB 0.925 30.562 29.700 -0.105 0.000 0.975 140 E HN 0.707 nan 8.360 nan 0.000 0.494 141 G N 4.613 113.380 108.800 -0.055 0.000 2.469 141 G HA2 -0.375 3.585 3.960 0.000 0.000 0.219 141 G HA3 -0.375 3.585 3.960 0.000 0.000 0.219 141 G C 1.535 176.436 174.900 0.002 0.000 1.150 141 G CA 1.091 46.190 45.100 -0.001 0.000 0.763 141 G HN 0.489 nan 8.290 nan 0.000 0.561 142 R N 0.851 121.319 120.500 -0.054 0.000 2.070 142 R HA -0.034 4.306 4.340 0.000 0.000 0.232 142 R C 2.372 178.656 176.300 -0.028 0.000 1.138 142 R CA 1.996 58.052 56.100 -0.074 0.000 0.936 142 R CB -0.788 29.437 30.300 -0.124 0.000 0.839 142 R HN 0.246 nan 8.270 nan 0.000 0.429 143 K N -0.742 119.651 120.400 -0.011 0.000 2.097 143 K HA -0.144 4.176 4.320 0.000 0.000 0.206 143 K C 1.994 178.673 176.600 0.131 0.000 1.049 143 K CA 1.413 57.717 56.287 0.027 0.000 0.933 143 K CB -0.727 31.764 32.500 -0.015 0.000 0.717 143 K HN 0.317 nan 8.250 nan 0.000 0.442 144 Y N -0.007 120.267 120.300 -0.043 0.000 2.242 144 Y HA -0.073 4.477 4.550 0.000 0.000 0.291 144 Y C 1.495 177.443 175.900 0.081 0.000 1.137 144 Y CA 0.981 59.079 58.100 -0.002 0.000 1.181 144 Y CB -0.223 38.186 38.460 -0.086 0.000 0.989 144 Y HN -0.008 nan 8.280 nan 0.000 0.527 145 L N 0.255 121.489 121.223 0.019 0.000 2.156 145 L HA -0.161 4.179 4.340 0.000 0.000 0.208 145 L C 2.267 179.091 176.870 -0.078 0.000 1.095 145 L CA 1.613 56.397 54.840 -0.093 0.000 0.770 145 L CB -0.996 41.023 42.059 -0.067 0.000 0.914 145 L HN 0.273 nan 8.230 nan 0.000 0.439 146 Q N -2.046 117.747 119.800 -0.013 0.000 2.230 146 Q HA -0.228 4.112 4.340 0.000 0.000 0.202 146 Q C 2.008 178.023 176.000 0.025 0.000 0.963 146 Q CA 1.181 56.970 55.803 -0.023 0.000 0.866 146 Q CB -0.250 28.489 28.738 0.002 0.000 0.931 146 Q HN 0.639 nan 8.270 nan 0.000 0.452 147 W N 1.099 122.347 121.300 -0.087 0.000 2.441 147 W HA -0.072 4.588 4.660 0.000 0.000 0.302 147 W C 1.353 177.814 176.519 -0.098 0.000 1.191 147 W CA 0.801 58.111 57.345 -0.060 0.000 1.327 147 W CB -0.108 29.367 29.460 0.025 0.000 1.128 147 W HN 0.105 nan 8.180 nan 0.000 0.522 148 L N 0.701 121.880 121.223 -0.074 0.000 2.141 148 L HA -0.207 4.133 4.340 0.000 0.000 0.209 148 L C 2.487 179.259 176.870 -0.164 0.000 1.094 148 L CA 1.680 56.419 54.840 -0.169 0.000 0.763 148 L CB -1.201 40.725 42.059 -0.222 0.000 0.908 148 L HN -0.117 nan 8.230 nan 0.000 0.437 149 T N -0.689 113.751 114.554 -0.190 0.000 2.595 149 T HA -0.277 4.073 4.350 0.000 0.000 0.264 149 T C 1.759 176.391 174.700 -0.115 0.000 1.058 149 T CA 1.786 63.747 62.100 -0.233 0.000 1.166 149 T CB -0.228 68.421 68.868 -0.365 0.000 0.863 149 T HN 0.424 nan 8.240 nan 0.000 0.415 150 E N 0.659 120.744 120.200 -0.191 0.000 2.118 150 E HA -0.258 4.092 4.350 0.000 0.000 0.195 150 E C 2.392 178.837 176.600 -0.258 0.000 0.992 150 E CA 1.193 57.471 56.400 -0.204 0.000 0.804 150 E CB -0.040 29.513 29.700 -0.244 0.000 0.741 150 E HN 0.173 nan 8.360 nan 0.000 0.458 151 R N 0.297 120.573 120.500 -0.374 0.000 2.066 151 R HA -0.026 4.314 4.340 0.000 0.000 0.232 151 R C 2.468 178.628 176.300 -0.233 0.000 1.131 151 R CA 1.309 57.180 56.100 -0.381 0.000 0.955 151 R CB -0.378 29.638 30.300 -0.474 0.000 0.851 151 R HN 0.252 nan 8.270 nan 0.000 0.432 152 L N -0.546 120.592 121.223 -0.142 0.000 2.141 152 L HA -0.130 4.210 4.340 0.000 0.000 0.209 152 L C 2.120 178.898 176.870 -0.152 0.000 1.094 152 L CA 1.465 56.231 54.840 -0.124 0.000 0.763 152 L CB -0.483 41.631 42.059 0.092 0.000 0.908 152 L HN 0.293 nan 8.230 nan 0.000 0.437 153 T N -0.073 114.460 114.554 -0.035 0.000 2.622 153 T HA -0.233 4.117 4.350 0.000 0.000 0.266 153 T C 1.643 176.264 174.700 -0.131 0.000 1.047 153 T CA 1.859 63.925 62.100 -0.057 0.000 1.159 153 T CB -0.290 68.578 68.868 -0.001 0.000 0.863 153 T HN 0.582 nan 8.240 nan 0.000 0.422 154 E N 0.880 120.997 120.200 -0.138 0.000 2.333 154 E HA -0.142 4.208 4.350 0.000 0.000 0.198 154 E C 2.055 178.568 176.600 -0.146 0.000 1.007 154 E CA 0.634 56.956 56.400 -0.131 0.000 0.845 154 E CB -0.106 29.514 29.700 -0.133 0.000 0.766 154 E HN 0.220 nan 8.360 nan 0.000 0.507 155 R N 0.045 120.410 120.500 -0.226 0.000 2.236 155 R HA 0.067 4.407 4.340 0.000 0.000 0.208 155 R C 1.623 177.778 176.300 -0.242 0.000 1.036 155 R CA 0.981 56.879 56.100 -0.336 0.000 1.001 155 R CB 0.333 30.213 30.300 -0.699 0.000 0.896 155 R HN 0.524 nan 8.270 nan 0.000 0.464 156 G N -0.244 108.443 108.800 -0.188 0.000 2.253 156 G HA2 -0.239 3.721 3.960 0.000 0.000 0.209 156 G HA3 -0.239 3.721 3.960 0.000 0.000 0.209 156 G C 0.151 174.951 174.900 -0.167 0.000 0.997 156 G CA -0.031 45.006 45.100 -0.105 0.000 0.640 156 G HN 0.105 nan 8.290 nan 0.000 0.496 157 V N 2.867 122.612 119.914 -0.283 0.000 2.673 157 V HA 0.391 4.511 4.120 0.000 0.000 0.303 157 V C 0.455 176.141 176.094 -0.680 0.000 1.046 157 V CA 0.054 62.109 62.300 -0.408 0.000 1.126 157 V CB 1.300 32.846 31.823 -0.462 0.000 0.934 157 V HN 0.260 nan 8.190 nan 0.000 0.487 158 K N 3.978 123.991 120.400 -0.646 0.000 2.118 158 K HA 0.605 4.926 4.320 0.000 0.000 0.254 158 K C -0.939 174.988 176.600 -1.122 0.000 0.961 158 K CA -0.340 55.464 56.287 -0.805 0.000 0.876 158 K CB 1.659 33.843 32.500 -0.526 0.000 1.077 158 K HN 0.448 nan 8.250 nan 0.000 0.440 159 F N 1.584 121.117 119.950 -0.694 0.000 2.482 159 F HA 0.455 4.982 4.527 0.000 0.000 0.331 159 F C -0.287 175.155 175.800 -0.597 0.000 1.115 159 F CA -0.912 56.795 58.000 -0.488 0.000 0.955 159 F CB 1.110 39.893 39.000 -0.361 0.000 1.136 159 F HN 0.275 nan 8.300 nan 0.000 0.452 160 F N 4.064 124.327 119.950 0.522 0.000 2.507 160 F HA 0.311 4.838 4.527 0.000 0.000 0.328 160 F C -0.359 175.738 175.800 0.496 0.000 1.136 160 F CA -0.987 57.281 58.000 0.447 0.000 0.930 160 F CB 1.578 40.859 39.000 0.468 0.000 1.166 160 F HN 0.243 nan 8.300 nan 0.000 0.436 161 L N 6.034 127.598 121.223 0.568 0.000 2.462 161 L HA 0.392 4.732 4.340 0.000 0.000 0.283 161 L C -0.727 176.250 176.870 0.178 0.000 1.166 161 L CA 0.506 55.611 54.840 0.442 0.000 0.964 161 L CB -0.618 41.681 42.059 0.400 0.000 1.294 161 L HN 0.667 nan 8.230 nan 0.000 0.449 162 R N 4.020 124.563 120.500 0.071 0.000 2.508 162 R HA 0.190 4.531 4.340 0.000 0.000 0.283 162 R C -0.899 175.333 176.300 -0.113 0.000 1.120 162 R CA -0.603 55.448 56.100 -0.082 0.000 0.958 162 R CB 1.747 31.889 30.300 -0.263 0.000 1.215 162 R HN 0.522 nan 8.270 nan 0.000 0.427 163 K N 3.491 123.820 120.400 -0.118 0.000 2.292 163 K HA 0.180 4.500 4.320 0.000 0.000 0.290 163 K C -0.356 176.178 176.600 -0.111 0.000 1.083 163 K CA -0.283 55.933 56.287 -0.118 0.000 0.918 163 K CB 0.613 33.038 32.500 -0.125 0.000 1.089 163 K HN 0.252 nan 8.250 nan 0.000 0.473 164 V N 5.400 125.269 119.914 -0.076 0.000 2.485 164 V HA -0.041 4.079 4.120 0.000 0.000 0.287 164 V C 1.147 177.200 176.094 -0.069 0.000 1.022 164 V CA 0.294 62.564 62.300 -0.051 0.000 1.067 164 V CB 0.958 32.816 31.823 0.059 0.000 0.967 164 V HN 0.859 nan 8.190 nan 0.000 0.479 165 E N 2.761 122.909 120.200 -0.087 0.000 2.318 165 E HA 0.064 4.414 4.350 0.000 0.000 0.193 165 E C 0.691 177.214 176.600 -0.128 0.000 0.998 165 E CA 0.712 57.051 56.400 -0.101 0.000 0.859 165 E CB 0.546 30.190 29.700 -0.093 0.000 0.812 165 E HN 0.828 nan 8.360 nan 0.000 0.492 166 S N -1.633 113.991 115.700 -0.127 0.000 2.578 166 S HA 0.292 4.762 4.470 0.000 0.000 0.272 166 S C 0.257 174.807 174.600 -0.082 0.000 1.145 166 S CA -0.792 57.293 58.200 -0.192 0.000 0.835 166 S CB -0.239 62.870 63.200 -0.151 0.000 1.104 166 S HN 0.013 nan 8.310 nan 0.000 0.458 167 F N 0.910 120.841 119.950 -0.031 0.000 2.216 167 F HA -0.065 4.462 4.527 0.000 0.000 0.300 167 F C 2.797 178.428 175.800 -0.282 0.000 1.085 167 F CA 1.112 59.081 58.000 -0.053 0.000 1.326 167 F CB -0.071 38.976 39.000 0.078 0.000 1.027 167 F HN 0.704 nan 8.300 nan 0.000 0.497 168 E N 1.207 121.233 120.200 -0.291 0.000 2.033 168 E HA -0.293 4.057 4.350 0.000 0.000 0.199 168 E C 2.093 178.473 176.600 -0.367 0.000 1.011 168 E CA 2.162 58.154 56.400 -0.680 0.000 0.815 168 E CB -0.308 29.155 29.700 -0.395 0.000 0.755 168 E HN 0.644 nan 8.360 nan 0.000 0.451 169 E N -0.030 120.059 120.200 -0.186 0.000 2.171 169 E HA -0.175 4.175 4.350 0.000 0.000 0.197 169 E C 2.053 178.609 176.600 -0.074 0.000 0.997 169 E CA 1.684 58.014 56.400 -0.116 0.000 0.810 169 E CB -0.247 29.398 29.700 -0.091 0.000 0.738 169 E HN 0.089 nan 8.360 nan 0.000 0.467 170 V N 1.205 121.099 119.914 -0.033 0.000 2.446 170 V HA -0.055 4.066 4.120 0.000 0.000 0.244 170 V C 2.534 178.629 176.094 0.002 0.000 1.039 170 V CA 1.371 63.706 62.300 0.058 0.000 1.045 170 V CB -0.450 31.472 31.823 0.165 0.000 0.681 170 V HN 0.487 nan 8.190 nan 0.000 0.459 171 A N 1.553 124.316 122.820 -0.095 0.000 1.972 171 A HA -0.214 4.106 4.320 0.000 0.000 0.219 171 A C 2.315 179.866 177.584 -0.055 0.000 1.169 171 A CA 1.936 53.923 52.037 -0.084 0.000 0.635 171 A CB -0.445 18.401 19.000 -0.258 0.000 0.810 171 A HN 0.704 nan 8.150 nan 0.000 0.446 172 R N -1.101 119.331 120.500 -0.112 0.000 2.276 172 R HA 0.140 4.480 4.340 0.000 0.000 0.196 172 R C 1.569 177.853 176.300 -0.026 0.000 0.961 172 R CA 0.921 56.989 56.100 -0.052 0.000 1.024 172 R CB -0.542 29.712 30.300 -0.076 0.000 0.940 172 R HN 0.243 nan 8.270 nan 0.000 0.480 173 G N 0.278 109.065 108.800 -0.021 0.000 3.026 173 G HA2 0.272 4.232 3.960 0.000 0.000 0.208 173 G HA3 0.272 4.232 3.960 0.000 0.000 0.208 173 G C 0.805 175.712 174.900 0.011 0.000 1.169 173 G CA 0.149 45.247 45.100 -0.003 0.000 0.788 173 G HN 0.552 nan 8.290 nan 0.000 0.533 174 G N -1.672 107.135 108.800 0.012 0.000 2.154 174 G HA2 0.163 4.123 3.960 0.000 0.000 0.186 174 G HA3 0.163 4.123 3.960 0.000 0.000 0.186 174 G C 0.335 175.246 174.900 0.017 0.000 1.000 174 G CA -0.022 45.087 45.100 0.014 0.000 0.664 174 G HN 1.238 nan 8.290 nan 0.000 0.513 175 A N 0.335 123.168 122.820 0.023 0.000 2.310 175 A HA 0.620 4.940 4.320 0.000 0.000 0.300 175 A C 0.974 178.569 177.584 0.017 0.000 1.269 175 A CA 0.589 52.638 52.037 0.019 0.000 0.909 175 A CB 0.319 19.335 19.000 0.027 0.000 1.144 175 A HN 0.131 nan 8.150 nan 0.000 0.540 176 D N 1.105 121.506 120.400 0.002 0.000 2.194 176 D HA 0.107 4.747 4.640 0.000 0.000 0.204 176 D C 0.152 176.430 176.300 -0.038 0.000 0.964 176 D CA 1.373 55.361 54.000 -0.019 0.000 0.846 176 D CB 0.190 40.964 40.800 -0.042 0.000 0.962 176 D HN 0.274 nan 8.370 nan 0.000 0.490 177 V N 0.921 120.819 119.914 -0.027 0.000 2.808 177 V HA 0.368 4.488 4.120 0.000 0.000 0.308 177 V C -0.597 175.494 176.094 -0.006 0.000 1.099 177 V CA -0.794 61.485 62.300 -0.035 0.000 0.920 177 V CB 2.753 34.540 31.823 -0.060 0.000 1.014 177 V HN -0.108 nan 8.190 nan 0.000 0.425 178 I N 4.980 125.520 120.570 -0.050 0.000 2.474 178 I HA 0.527 4.697 4.170 0.000 0.000 0.294 178 I C -1.012 175.039 176.117 -0.111 0.000 1.005 178 I CA -0.729 60.522 61.300 -0.081 0.000 1.113 178 I CB 2.081 39.985 38.000 -0.161 0.000 1.289 178 I HN 0.344 nan 8.210 nan 0.000 0.436 179 I N 4.874 125.408 120.570 -0.061 0.000 2.382 179 I HA 0.215 4.385 4.170 0.000 0.000 0.285 179 I C -0.092 176.012 176.117 -0.022 0.000 1.007 179 I CA -0.344 60.929 61.300 -0.044 0.000 1.142 179 I CB 1.010 39.018 38.000 0.013 0.000 1.289 179 I HN 0.639 nan 8.210 nan 0.000 0.453 180 N N 6.140 124.801 118.700 -0.065 0.000 2.415 180 N HA 0.186 4.927 4.740 0.000 0.000 0.250 180 N C -0.693 174.961 175.510 0.240 0.000 1.127 180 N CA -0.183 52.920 53.050 0.089 0.000 0.945 180 N CB 0.565 39.106 38.487 0.090 0.000 1.196 180 N HN 0.601 nan 8.380 nan 0.000 0.499 181 C N 2.762 122.193 119.300 0.218 0.000 3.290 181 C HA 0.161 4.621 4.460 0.000 0.000 0.206 181 C C 1.619 176.754 174.990 0.241 0.000 1.639 181 C CA -0.675 58.494 59.018 0.251 0.000 1.408 181 C CB -1.105 26.752 27.740 0.195 0.000 2.197 181 C HN 0.738 nan 8.230 nan 0.000 0.508 182 T N -2.096 112.597 114.554 0.231 0.000 3.129 182 T HA 0.422 4.772 4.350 0.000 0.000 0.251 182 T C 1.402 176.330 174.700 0.381 0.000 1.117 182 T CA 0.893 63.141 62.100 0.246 0.000 1.034 182 T CB 0.314 69.295 68.868 0.188 0.000 0.968 182 T HN 1.105 nan 8.240 nan 0.000 0.526 183 G N 1.101 110.089 108.800 0.314 0.000 2.523 183 G HA2 -0.330 3.630 3.960 0.000 0.000 0.271 183 G HA3 -0.330 3.630 3.960 0.000 0.000 0.271 183 G C 0.779 175.744 174.900 0.109 0.000 1.146 183 G CA 0.150 45.422 45.100 0.286 0.000 0.961 183 G HN 0.709 nan 8.290 nan 0.000 0.549 184 V N 1.142 120.962 119.914 -0.156 0.000 3.406 184 V HA 0.225 4.345 4.120 0.000 0.000 0.263 184 V C 1.565 177.574 176.094 -0.141 0.000 1.172 184 V CA 1.664 63.799 62.300 -0.275 0.000 1.140 184 V CB -0.406 31.089 31.823 -0.546 0.000 0.784 184 V HN 0.600 nan 8.190 nan 0.000 0.467 185 W N -0.824 120.573 121.300 0.162 0.000 3.316 185 W HA 0.369 5.029 4.660 0.000 0.000 0.327 185 W C 2.021 178.520 176.519 -0.034 0.000 1.232 185 W CA 0.308 57.702 57.345 0.080 0.000 1.805 185 W CB -0.432 29.060 29.460 0.053 0.000 1.090 185 W HN 0.403 nan 8.180 nan 0.000 0.654 186 A N 1.145 124.002 122.820 0.062 0.000 1.978 186 A HA -0.082 4.238 4.320 0.000 0.000 0.220 186 A C 2.360 179.865 177.584 -0.131 0.000 1.170 186 A CA 2.043 53.970 52.037 -0.183 0.000 0.636 186 A CB -1.163 17.304 19.000 -0.888 0.000 0.810 186 A HN 0.274 nan 8.150 nan 0.000 0.448 187 G N -0.370 108.397 108.800 -0.055 0.000 2.485 187 G HA2 -0.151 3.809 3.960 0.000 0.000 0.221 187 G HA3 -0.151 3.809 3.960 0.000 0.000 0.221 187 G C 1.458 176.337 174.900 -0.035 0.000 1.115 187 G CA 1.297 46.389 45.100 -0.013 0.000 0.751 187 G HN 0.342 nan 8.290 nan 0.000 0.567 188 V N 1.285 121.177 119.914 -0.037 0.000 2.220 188 V HA -0.175 3.945 4.120 0.000 0.000 0.246 188 V C 2.843 178.852 176.094 -0.142 0.000 1.049 188 V CA 1.734 63.989 62.300 -0.074 0.000 1.003 188 V CB -0.692 31.099 31.823 -0.055 0.000 0.634 188 V HN 0.363 nan 8.190 nan 0.000 0.444 189 L N -0.842 120.256 121.223 -0.208 0.000 2.349 189 L HA -0.088 4.252 4.340 0.000 0.000 0.220 189 L C 1.190 177.745 176.870 -0.524 0.000 1.130 189 L CA 1.179 55.718 54.840 -0.502 0.000 0.791 189 L CB -0.298 41.329 42.059 -0.719 0.000 0.918 189 L HN 0.510 nan 8.230 nan 0.000 0.444 190 Q N -0.665 119.020 119.800 -0.191 0.000 2.597 190 Q HA 0.249 4.589 4.340 0.000 0.000 0.227 190 Q C -2.620 173.391 176.000 0.018 0.000 0.803 190 Q CA -1.391 54.397 55.803 -0.025 0.000 1.030 190 Q CB 1.771 30.621 28.738 0.187 0.000 1.559 190 Q HN -0.191 nan 8.270 nan 0.000 0.481 191 P HA -0.035 nan 4.420 nan 0.000 0.263 191 P C -1.071 176.268 177.300 0.064 0.000 1.168 191 P CA 0.702 63.819 63.100 0.029 0.000 0.759 191 P CB 0.397 32.111 31.700 0.023 0.000 0.782 192 D N 3.188 123.635 120.400 0.079 0.000 2.375 192 D HA 0.165 4.805 4.640 0.000 0.000 0.241 192 D C -1.671 174.691 176.300 0.102 0.000 1.361 192 D CA -1.785 52.283 54.000 0.114 0.000 0.995 192 D CB 1.015 41.935 40.800 0.201 0.000 1.312 192 D HN 0.099 nan 8.370 nan 0.000 0.576 193 P HA -0.099 nan 4.420 nan 0.000 0.217 193 P C 1.596 178.941 177.300 0.074 0.000 1.150 193 P CA 0.577 63.719 63.100 0.070 0.000 0.832 193 P CB 0.619 32.351 31.700 0.053 0.000 0.787 194 L N -1.448 119.820 121.223 0.075 0.000 2.141 194 L HA -0.045 4.295 4.340 0.000 0.000 0.209 194 L C 1.505 178.428 176.870 0.088 0.000 1.094 194 L CA 0.163 55.046 54.840 0.071 0.000 0.763 194 L CB -0.722 41.371 42.059 0.057 0.000 0.908 194 L HN 0.037 nan 8.230 nan 0.000 0.437 195 L N 1.020 122.317 121.223 0.123 0.000 2.313 195 L HA 0.220 4.560 4.340 0.000 0.000 0.282 195 L C -0.463 176.465 176.870 0.097 0.000 1.092 195 L CA 0.527 55.451 54.840 0.140 0.000 0.831 195 L CB 0.622 42.820 42.059 0.232 0.000 1.159 195 L HN 0.115 nan 8.230 nan 0.000 0.442 196 Q N 6.406 126.228 119.800 0.037 0.000 2.456 196 Q HA 0.568 4.908 4.340 0.000 0.000 0.284 196 Q C -2.609 173.268 176.000 -0.205 0.000 1.061 196 Q CA -1.856 53.917 55.803 -0.049 0.000 0.799 196 Q CB 2.216 30.943 28.738 -0.017 0.000 1.445 196 Q HN 0.446 nan 8.270 nan 0.000 0.411 197 P HA 0.122 nan 4.420 nan 0.000 0.278 197 P C -0.526 176.617 177.300 -0.262 0.000 1.238 197 P CA -0.206 62.526 63.100 -0.614 0.000 0.794 197 P CB 0.872 31.715 31.700 -1.429 0.000 0.955 198 G N 2.522 111.223 108.800 -0.165 0.000 4.928 198 G HA2 0.147 4.107 3.960 0.000 0.000 0.321 198 G HA3 0.147 4.107 3.960 0.000 0.000 0.321 198 G C 0.286 175.044 174.900 -0.237 0.000 1.455 198 G CA -0.483 44.535 45.100 -0.136 0.000 1.081 198 G HN 0.479 nan 8.290 nan 0.000 0.569 199 R N 0.533 121.018 120.500 -0.024 0.000 2.538 199 R HA 0.222 4.562 4.340 0.000 0.000 0.273 199 R C 0.161 176.403 176.300 -0.097 0.000 0.967 199 R CA 1.097 57.214 56.100 0.027 0.000 1.101 199 R CB 0.254 30.663 30.300 0.182 0.000 0.908 199 R HN 0.387 nan 8.270 nan 0.000 0.411 200 G N 2.694 111.399 108.800 -0.158 0.000 2.719 200 G HA2 0.280 4.240 3.960 0.000 0.000 0.298 200 G HA3 0.280 4.240 3.960 0.000 0.000 0.298 200 G C -1.857 172.986 174.900 -0.094 0.000 1.411 200 G CA -0.559 44.472 45.100 -0.115 0.000 0.991 200 G HN 0.586 nan 8.290 nan 0.000 0.509 201 Q N 0.233 120.003 119.800 -0.049 0.000 2.377 201 Q HA 0.772 5.112 4.340 0.000 0.000 0.271 201 Q C -0.631 175.355 176.000 -0.023 0.000 1.077 201 Q CA -0.934 54.850 55.803 -0.032 0.000 0.820 201 Q CB 2.331 31.056 28.738 -0.021 0.000 1.347 201 Q HN 0.738 nan 8.270 nan 0.000 0.444 202 I N -0.649 119.928 120.570 0.013 0.000 3.074 202 I HA 0.617 4.787 4.170 0.000 0.000 0.310 202 I C -1.271 174.860 176.117 0.023 0.000 1.153 202 I CA -1.275 60.048 61.300 0.038 0.000 0.993 202 I CB 2.314 40.384 38.000 0.117 0.000 1.237 202 I HN 0.536 nan 8.210 nan 0.000 0.443 203 I N 3.273 123.863 120.570 0.033 0.000 2.448 203 I HA 0.359 4.529 4.170 0.000 0.000 0.281 203 I C -0.474 175.690 176.117 0.078 0.000 1.027 203 I CA -0.762 60.544 61.300 0.010 0.000 1.111 203 I CB 1.509 39.506 38.000 -0.005 0.000 1.236 203 I HN 0.466 nan 8.210 nan 0.000 0.452 204 K N 4.764 125.226 120.400 0.103 0.000 2.298 204 K HA 0.582 4.902 4.320 0.000 0.000 0.280 204 K C -0.659 175.988 176.600 0.078 0.000 1.032 204 K CA -0.245 56.116 56.287 0.124 0.000 0.958 204 K CB 2.419 35.055 32.500 0.226 0.000 0.978 204 K HN 0.355 nan 8.250 nan 0.000 0.472 205 V N 1.901 121.851 119.914 0.062 0.000 3.120 205 V HA 0.138 4.258 4.120 0.000 0.000 0.303 205 V C -1.590 174.503 176.094 -0.001 0.000 1.238 205 V CA -0.929 61.406 62.300 0.059 0.000 1.008 205 V CB 2.527 34.435 31.823 0.141 0.000 1.064 205 V HN 0.642 nan 8.190 nan 0.000 0.434 206 D N 4.445 124.847 120.400 0.003 0.000 2.422 206 D HA 0.614 5.254 4.640 0.000 0.000 0.227 206 D C 0.105 176.301 176.300 -0.173 0.000 1.190 206 D CA 0.602 54.575 54.000 -0.044 0.000 0.905 206 D CB 1.261 42.075 40.800 0.022 0.000 1.034 206 D HN 0.804 nan 8.370 nan 0.000 0.507 207 A N 4.190 126.764 122.820 -0.411 0.000 3.410 207 A HA 0.303 4.623 4.320 0.000 0.000 0.276 207 A C -1.599 175.411 177.584 -0.957 0.000 0.995 207 A CA -0.802 50.558 52.037 -1.128 0.000 0.934 207 A CB 0.873 19.294 19.000 -0.965 0.000 1.191 207 A HN 0.189 nan 8.150 nan 0.000 0.511 208 P HA -0.189 nan 4.420 nan 0.000 0.221 208 P C 1.225 178.462 177.300 -0.105 0.000 1.145 208 P CA 1.351 64.335 63.100 -0.193 0.000 0.795 208 P CB -0.258 31.432 31.700 -0.018 0.000 0.775 209 W N 0.466 121.789 121.300 0.038 0.000 2.465 209 W HA 0.078 4.738 4.660 0.000 0.000 0.268 209 W C 0.615 177.160 176.519 0.044 0.000 1.242 209 W CA -0.230 57.137 57.345 0.036 0.000 1.248 209 W CB -1.738 27.742 29.460 0.033 0.000 1.118 209 W HN -0.278 nan 8.180 nan 0.000 0.587 210 L N 3.156 124.179 121.223 -0.334 0.000 2.385 210 L HA 0.133 4.473 4.340 0.000 0.000 0.281 210 L C 1.246 178.096 176.870 -0.034 0.000 1.106 210 L CA -0.170 54.593 54.840 -0.127 0.000 0.856 210 L CB 0.597 42.510 42.059 -0.244 0.000 1.186 210 L HN -0.036 nan 8.230 nan 0.000 0.453 211 K N 1.248 121.680 120.400 0.053 0.000 2.313 211 K HA 0.193 4.514 4.320 0.000 0.000 0.197 211 K C 0.361 176.999 176.600 0.063 0.000 1.061 211 K CA 0.362 56.681 56.287 0.054 0.000 0.980 211 K CB 0.168 32.711 32.500 0.073 0.000 0.888 211 K HN 0.483 nan 8.250 nan 0.000 0.502 212 N N 1.312 120.063 118.700 0.086 0.000 2.489 212 N HA 0.215 4.955 4.740 0.000 0.000 0.284 212 N C -0.402 175.160 175.510 0.087 0.000 1.158 212 N CA -0.495 52.582 53.050 0.046 0.000 0.965 212 N CB 0.775 39.320 38.487 0.096 0.000 1.195 212 N HN -0.070 nan 8.380 nan 0.000 0.506 213 F N -0.433 119.528 119.950 0.018 0.000 2.421 213 F HA 0.689 5.216 4.527 0.000 0.000 0.337 213 F C -0.381 175.449 175.800 0.050 0.000 1.105 213 F CA -1.031 56.968 58.000 -0.001 0.000 1.049 213 F CB 0.464 39.425 39.000 -0.066 0.000 1.139 213 F HN 0.200 nan 8.300 nan 0.000 0.479 214 I N 5.409 126.138 120.570 0.264 0.000 2.418 214 I HA 0.391 4.561 4.170 0.000 0.000 0.287 214 I C -0.826 175.344 176.117 0.090 0.000 1.008 214 I CA -0.570 60.805 61.300 0.124 0.000 1.104 214 I CB 1.819 39.817 38.000 -0.004 0.000 1.264 214 I HN 0.621 nan 8.210 nan 0.000 0.438 215 I N 5.830 126.415 120.570 0.025 0.000 2.420 215 I HA 0.221 4.391 4.170 0.000 0.000 0.282 215 I C 0.388 176.182 176.117 -0.538 0.000 1.019 215 I CA -0.400 60.832 61.300 -0.113 0.000 1.130 215 I CB 1.853 39.851 38.000 -0.002 0.000 1.262 215 I HN 0.579 nan 8.210 nan 0.000 0.454 216 T N 2.122 116.343 114.554 -0.555 0.000 2.913 216 T HA 0.452 4.802 4.350 0.000 0.000 0.287 216 T C -0.279 173.970 174.700 -0.751 0.000 1.008 216 T CA -0.539 61.083 62.100 -0.796 0.000 1.067 216 T CB 1.186 69.652 68.868 -0.670 0.000 0.996 216 T HN 0.374 nan 8.240 nan 0.000 0.513 217 H N 1.302 120.153 119.070 -0.364 0.000 2.600 217 H HA 0.426 4.982 4.556 0.000 0.000 0.357 217 H C -1.196 174.162 175.328 0.049 0.000 1.106 217 H CA -0.710 55.225 56.048 -0.187 0.000 1.193 217 H CB 2.039 31.537 29.762 -0.440 0.000 1.594 217 H HN 0.705 nan 8.280 nan 0.000 0.526 218 D N 3.891 124.403 120.400 0.187 0.000 2.464 218 D HA 0.137 4.777 4.640 0.000 0.000 0.243 218 D C 1.074 177.452 176.300 0.129 0.000 1.104 218 D CA -0.449 53.645 54.000 0.158 0.000 0.883 218 D CB 0.764 41.629 40.800 0.108 0.000 1.050 218 D HN 0.472 nan 8.370 nan 0.000 0.524 219 L N 2.393 123.707 121.223 0.150 0.000 2.189 219 L HA -0.170 4.170 4.340 0.000 0.000 0.214 219 L C 1.879 178.773 176.870 0.041 0.000 1.097 219 L CA 1.200 56.101 54.840 0.101 0.000 0.764 219 L CB -0.048 42.074 42.059 0.104 0.000 0.900 219 L HN 0.416 nan 8.230 nan 0.000 0.436 220 E N -0.368 119.856 120.200 0.039 0.000 2.122 220 E HA -0.074 4.277 4.350 0.000 0.000 0.190 220 E C 2.047 178.648 176.600 0.002 0.000 0.977 220 E CA 0.456 56.865 56.400 0.015 0.000 0.820 220 E CB 0.116 29.827 29.700 0.018 0.000 0.770 220 E HN 0.401 nan 8.360 nan 0.000 0.462 221 R N 0.457 120.964 120.500 0.013 0.000 2.310 221 R HA 0.155 4.495 4.340 0.000 0.000 0.202 221 R C 0.483 176.764 176.300 -0.032 0.000 0.933 221 R CA 0.464 56.566 56.100 0.002 0.000 1.054 221 R CB 0.647 30.962 30.300 0.025 0.000 0.985 221 R HN 0.126 nan 8.270 nan 0.000 0.489 222 G N 1.751 110.518 108.800 -0.055 0.000 2.746 222 G HA2 -0.247 3.713 3.960 0.000 0.000 0.685 222 G HA3 -0.247 3.713 3.960 0.000 0.000 0.685 222 G C -0.523 174.283 174.900 -0.155 0.000 1.350 222 G CA -0.784 44.228 45.100 -0.148 0.000 0.837 222 G HN 0.169 nan 8.290 nan 0.000 0.564 223 I N 1.041 121.416 120.570 -0.325 0.000 2.752 223 I HA 0.329 4.499 4.170 0.000 0.000 0.289 223 I C 1.367 177.382 176.117 -0.170 0.000 1.197 223 I CA 1.163 62.214 61.300 -0.414 0.000 1.432 223 I CB -0.415 37.120 38.000 -0.776 0.000 1.359 223 I HN 0.960 nan 8.210 nan 0.000 0.571 224 Y N 3.128 123.603 120.300 0.292 0.000 4.668 224 Y HA -0.303 4.247 4.550 0.000 0.000 0.234 224 Y C 0.784 176.798 175.900 0.190 0.000 1.056 224 Y CA 0.278 58.584 58.100 0.344 0.000 2.025 224 Y CB -1.811 36.980 38.460 0.553 0.000 1.613 224 Y HN 0.644 nan 8.280 nan 0.000 0.653 225 N N 0.938 119.767 118.700 0.216 0.000 2.839 225 N HA 0.294 5.034 4.740 0.000 0.000 0.314 225 N C -0.625 174.931 175.510 0.077 0.000 1.449 225 N CA 0.455 53.581 53.050 0.126 0.000 1.050 225 N CB 1.344 39.882 38.487 0.084 0.000 1.364 225 N HN 0.218 nan 8.380 nan 0.000 0.512 226 S N 0.534 116.269 115.700 0.059 0.000 2.552 226 S HA 0.409 4.879 4.470 0.000 0.000 0.272 226 S C -2.846 171.721 174.600 -0.055 0.000 1.150 226 S CA -0.951 57.263 58.200 0.024 0.000 0.849 226 S CB 1.646 64.871 63.200 0.042 0.000 1.113 226 S HN -0.004 nan 8.310 nan 0.000 0.458 227 P HA 0.233 nan 4.420 nan 0.000 0.269 227 P C -1.389 175.866 177.300 -0.076 0.000 1.209 227 P CA 0.147 63.172 63.100 -0.126 0.000 0.776 227 P CB -0.173 31.486 31.700 -0.067 0.000 0.876 228 Y N -0.258 120.010 120.300 -0.054 0.000 2.513 228 Y HA 0.717 5.268 4.550 0.000 0.000 0.340 228 Y C -1.170 174.704 175.900 -0.044 0.000 1.055 228 Y CA -1.550 56.510 58.100 -0.068 0.000 1.020 228 Y CB 1.294 39.714 38.460 -0.067 0.000 1.301 228 Y HN 0.068 nan 8.280 nan 0.000 0.453 229 I N 5.557 126.267 120.570 0.234 0.000 2.382 229 I HA 0.399 4.569 4.170 0.000 0.000 0.285 229 I C -0.937 175.259 176.117 0.132 0.000 1.007 229 I CA -0.607 60.786 61.300 0.154 0.000 1.142 229 I CB 1.555 39.606 38.000 0.085 0.000 1.289 229 I HN 0.581 nan 8.210 nan 0.000 0.453 230 I N 8.602 129.218 120.570 0.076 0.000 2.420 230 I HA 0.340 4.510 4.170 0.000 0.000 0.282 230 I C -2.303 173.812 176.117 -0.002 0.000 1.019 230 I CA -1.912 59.389 61.300 0.001 0.000 1.130 230 I CB 1.817 39.709 38.000 -0.180 0.000 1.262 230 I HN 0.258 nan 8.210 nan 0.000 0.454 231 P HA 0.233 nan 4.420 nan 0.000 0.278 231 P C -0.150 177.129 177.300 -0.035 0.000 1.238 231 P CA 0.098 63.187 63.100 -0.019 0.000 0.794 231 P CB 2.023 33.714 31.700 -0.015 0.000 0.955 232 G N 1.192 109.962 108.800 -0.051 0.000 3.122 232 G HA2 0.358 4.318 3.960 0.000 0.000 0.180 232 G HA3 0.358 4.318 3.960 0.000 0.000 0.180 232 G C 0.500 175.363 174.900 -0.062 0.000 1.279 232 G CA -0.517 44.545 45.100 -0.063 0.000 0.987 232 G HN 0.309 nan 8.290 nan 0.000 0.589 233 L N -0.618 120.563 121.223 -0.069 0.000 1.993 233 L HA 0.095 4.435 4.340 0.000 0.000 0.206 233 L C 2.804 179.643 176.870 -0.052 0.000 1.074 233 L CA 1.860 56.660 54.840 -0.065 0.000 0.746 233 L CB -0.748 41.266 42.059 -0.075 0.000 0.896 233 L HN 0.531 nan 8.230 nan 0.000 0.435 234 Q N -1.515 118.256 119.800 -0.048 0.000 2.319 234 Q HA 0.537 4.877 4.340 0.000 0.000 0.209 234 Q C 0.071 176.049 176.000 -0.036 0.000 0.884 234 Q CA 0.419 56.200 55.803 -0.037 0.000 0.938 234 Q CB 0.837 29.557 28.738 -0.030 0.000 1.098 234 Q HN 0.420 nan 8.270 nan 0.000 0.517 235 A N -0.408 122.386 122.820 -0.043 0.000 2.529 235 A HA 0.727 5.047 4.320 0.000 0.000 0.296 235 A C -1.485 176.067 177.584 -0.054 0.000 1.205 235 A CA -0.674 51.336 52.037 -0.044 0.000 0.671 235 A CB 1.068 20.058 19.000 -0.015 0.000 1.301 235 A HN -0.058 nan 8.150 nan 0.000 0.450 236 V N 0.627 120.509 119.914 -0.052 0.000 2.495 236 V HA 0.586 4.706 4.120 0.000 0.000 0.298 236 V C -0.185 175.912 176.094 0.006 0.000 1.031 236 V CA -0.416 61.856 62.300 -0.047 0.000 0.871 236 V CB 1.581 33.343 31.823 -0.101 0.000 0.988 236 V HN 0.826 nan 8.190 nan 0.000 0.432 237 T N 6.406 120.973 114.554 0.022 0.000 2.744 237 T HA 0.564 4.914 4.350 0.000 0.000 0.291 237 T C -0.502 174.272 174.700 0.123 0.000 0.957 237 T CA -0.235 61.907 62.100 0.070 0.000 1.002 237 T CB 0.554 69.453 68.868 0.052 0.000 0.919 237 T HN 0.214 nan 8.240 nan 0.000 0.468 238 L N 3.785 125.077 121.223 0.115 0.000 2.296 238 L HA 0.768 5.108 4.340 0.000 0.000 0.286 238 L C 0.717 177.595 176.870 0.012 0.000 1.023 238 L CA -0.010 54.881 54.840 0.085 0.000 0.812 238 L CB 1.132 43.232 42.059 0.069 0.000 1.223 238 L HN 0.812 nan 8.230 nan 0.000 0.421 239 G N 0.521 109.198 108.800 -0.205 0.000 2.866 239 G HA2 0.646 4.606 3.960 0.000 0.000 0.289 239 G HA3 0.646 4.606 3.960 0.000 0.000 0.289 239 G C -0.243 174.138 174.900 -0.865 0.000 1.396 239 G CA -0.186 44.528 45.100 -0.643 0.000 0.848 239 G HN 0.776 nan 8.290 nan 0.000 0.515 240 G N -1.014 107.376 108.800 -0.683 0.000 4.112 240 G HA2 0.467 4.427 3.960 0.000 0.000 0.223 240 G HA3 0.467 4.427 3.960 0.000 0.000 0.223 240 G C -0.088 174.754 174.900 -0.096 0.000 0.883 240 G CA 0.846 45.730 45.100 -0.360 0.000 1.195 240 G HN 1.591 nan 8.290 nan 0.000 0.730 241 T N -2.130 112.403 114.554 -0.036 0.000 2.921 241 T HA 0.710 5.060 4.350 0.000 0.000 0.297 241 T C -1.506 173.304 174.700 0.184 0.000 1.013 241 T CA -1.045 61.100 62.100 0.075 0.000 0.990 241 T CB 2.419 71.308 68.868 0.035 0.000 1.023 241 T HN 0.773 nan 8.240 nan 0.000 0.447 242 F N 2.685 122.675 119.950 0.067 0.000 2.971 242 F HA 0.412 4.939 4.527 0.000 0.000 0.373 242 F C -0.758 175.068 175.800 0.043 0.000 1.288 242 F CA -1.063 56.988 58.000 0.085 0.000 1.204 242 F CB 1.336 40.415 39.000 0.132 0.000 1.852 242 F HN 0.681 nan 8.300 nan 0.000 0.624 243 Q N 3.581 123.565 119.800 0.307 0.000 2.465 243 Q HA 0.431 4.771 4.340 0.000 0.000 0.237 243 Q C -0.210 175.889 176.000 0.164 0.000 1.051 243 Q CA -0.531 55.392 55.803 0.200 0.000 0.874 243 Q CB 2.391 31.200 28.738 0.118 0.000 1.207 243 Q HN 0.395 nan 8.270 nan 0.000 0.508 244 V N 2.272 122.297 119.914 0.185 0.000 2.775 244 V HA 0.459 4.579 4.120 0.000 0.000 0.299 244 V C 1.200 177.286 176.094 -0.014 0.000 1.062 244 V CA 1.575 63.928 62.300 0.089 0.000 1.063 244 V CB 0.703 32.597 31.823 0.119 0.000 0.994 244 V HN 1.022 nan 8.190 nan 0.000 0.483 245 G N 4.311 113.036 108.800 -0.124 0.000 2.199 245 G HA2 -0.266 3.694 3.960 0.000 0.000 0.254 245 G HA3 -0.266 3.694 3.960 0.000 0.000 0.254 245 G C 0.348 175.160 174.900 -0.147 0.000 0.982 245 G CA 0.366 45.397 45.100 -0.115 0.000 0.632 245 G HN 1.070 nan 8.290 nan 0.000 0.529 246 N N -0.013 118.589 118.700 -0.163 0.000 2.414 246 N HA 0.395 5.135 4.740 0.000 0.000 0.256 246 N C 0.307 175.675 175.510 -0.237 0.000 1.029 246 N CA -0.744 52.263 53.050 -0.071 0.000 0.948 246 N CB 0.355 38.870 38.487 0.046 0.000 1.102 246 N HN 0.343 nan 8.380 nan 0.000 0.496 247 W N 1.825 123.054 121.300 -0.117 0.000 3.132 247 W HA 0.242 4.902 4.660 0.000 0.000 0.364 247 W C 0.470 176.918 176.519 -0.118 0.000 1.129 247 W CA -0.693 56.413 57.345 -0.398 0.000 1.815 247 W CB 0.126 29.395 29.460 -0.317 0.000 1.099 247 W HN 0.490 nan 8.180 nan 0.000 0.605 248 N N 2.358 121.251 118.700 0.322 0.000 2.438 248 N HA -0.083 4.657 4.740 0.000 0.000 0.267 248 N C 1.132 176.973 175.510 0.551 0.000 1.222 248 N CA 0.582 53.842 53.050 0.350 0.000 0.930 248 N CB 0.702 39.325 38.487 0.228 0.000 1.083 248 N HN 0.113 nan 8.380 nan 0.000 0.476 249 E N 4.366 124.889 120.200 0.539 0.000 2.403 249 E HA 0.029 4.379 4.350 0.000 0.000 0.188 249 E C -0.189 176.538 176.600 0.211 0.000 1.056 249 E CA 0.053 56.735 56.400 0.469 0.000 0.892 249 E CB -0.064 29.946 29.700 0.516 0.000 1.049 249 E HN 0.387 nan 8.360 nan 0.000 0.465 250 I N 2.044 122.721 120.570 0.177 0.000 2.460 250 I HA 0.224 4.394 4.170 0.000 0.000 0.298 250 I C 0.120 176.283 176.117 0.078 0.000 0.989 250 I CA -1.135 60.231 61.300 0.109 0.000 1.173 250 I CB 1.269 39.328 38.000 0.098 0.000 1.338 250 I HN -0.095 nan 8.210 nan 0.000 0.456 251 N N 5.179 123.908 118.700 0.048 0.000 2.442 251 N HA 0.087 4.827 4.740 0.000 0.000 0.265 251 N C -0.252 175.283 175.510 0.042 0.000 1.138 251 N CA -0.151 52.918 53.050 0.032 0.000 0.956 251 N CB 0.413 38.902 38.487 0.004 0.000 1.067 251 N HN 0.615 nan 8.380 nan 0.000 0.474 252 N N 0.633 119.365 118.700 0.052 0.000 2.489 252 N HA 0.271 5.011 4.740 0.000 0.000 0.284 252 N C 0.828 176.375 175.510 0.061 0.000 1.158 252 N CA -0.775 52.306 53.050 0.052 0.000 0.965 252 N CB 1.255 39.776 38.487 0.056 0.000 1.195 252 N HN 0.249 nan 8.380 nan 0.000 0.506 253 I N 0.169 120.761 120.570 0.036 0.000 2.439 253 I HA -0.162 4.008 4.170 0.000 0.000 0.251 253 I C 2.394 178.550 176.117 0.065 0.000 1.139 253 I CA 1.140 62.451 61.300 0.019 0.000 1.438 253 I CB -0.552 37.423 38.000 -0.041 0.000 1.085 253 I HN 0.808 nan 8.210 nan 0.000 0.427 254 Q N 0.342 120.178 119.800 0.060 0.000 2.014 254 Q HA -0.278 4.062 4.340 0.000 0.000 0.207 254 Q C 1.655 177.711 176.000 0.093 0.000 0.993 254 Q CA 2.340 58.184 55.803 0.068 0.000 0.850 254 Q CB -0.224 28.547 28.738 0.055 0.000 0.916 254 Q HN 0.456 nan 8.270 nan 0.000 0.417 255 D N -0.497 119.957 120.400 0.089 0.000 2.218 255 D HA -0.180 4.460 4.640 0.000 0.000 0.204 255 D C 1.829 178.192 176.300 0.106 0.000 0.976 255 D CA 0.921 54.968 54.000 0.080 0.000 0.853 255 D CB -0.407 40.426 40.800 0.055 0.000 0.939 255 D HN 0.424 nan 8.370 nan 0.000 0.481 256 H N 1.652 120.739 119.070 0.029 0.000 2.321 256 H HA -0.085 4.471 4.556 0.000 0.000 0.300 256 H C 1.464 176.851 175.328 0.098 0.000 1.087 256 H CA 1.451 57.522 56.048 0.038 0.000 1.319 256 H CB 0.150 29.909 29.762 -0.004 0.000 1.379 256 H HN 0.014 nan 8.280 nan 0.000 0.501 257 N N -0.089 118.827 118.700 0.360 0.000 2.120 257 N HA -0.109 4.631 4.740 0.000 0.000 0.188 257 N C 2.014 177.643 175.510 0.198 0.000 1.024 257 N CA 1.845 55.075 53.050 0.301 0.000 0.852 257 N CB -0.879 37.716 38.487 0.179 0.000 1.003 257 N HN 0.372 nan 8.380 nan 0.000 0.424 258 T N 1.761 116.392 114.554 0.127 0.000 2.635 258 T HA -0.077 4.273 4.350 0.000 0.000 0.267 258 T C 2.076 176.804 174.700 0.047 0.000 1.040 258 T CA 1.076 63.220 62.100 0.072 0.000 1.156 258 T CB -0.323 68.574 68.868 0.048 0.000 0.863 258 T HN 0.176 nan 8.240 nan 0.000 0.430 259 I N -0.454 120.139 120.570 0.038 0.000 2.110 259 I HA -0.136 4.034 4.170 0.000 0.000 0.236 259 I C 2.510 178.651 176.117 0.041 0.000 1.068 259 I CA 1.295 62.592 61.300 -0.006 0.000 1.333 259 I CB -0.430 37.548 38.000 -0.036 0.000 1.054 259 I HN 0.401 nan 8.210 nan 0.000 0.402 260 W N 2.407 123.652 121.300 -0.092 0.000 2.311 260 W HA -0.301 4.359 4.660 0.000 0.000 0.326 260 W C 2.522 179.047 176.519 0.010 0.000 1.239 260 W CA 2.257 59.571 57.345 -0.050 0.000 1.258 260 W CB -0.346 29.098 29.460 -0.026 0.000 1.165 260 W HN 0.253 nan 8.180 nan 0.000 0.466 261 E N -0.219 120.027 120.200 0.076 0.000 2.097 261 E HA -0.196 4.154 4.350 0.000 0.000 0.196 261 E C 2.248 178.799 176.600 -0.081 0.000 1.000 261 E CA 1.940 58.330 56.400 -0.017 0.000 0.804 261 E CB -0.798 28.956 29.700 0.089 0.000 0.740 261 E HN 0.310 nan 8.360 nan 0.000 0.454 262 G N 0.453 109.225 108.800 -0.047 0.000 2.433 262 G HA2 -0.287 3.673 3.960 0.000 0.000 0.216 262 G HA3 -0.287 3.673 3.960 0.000 0.000 0.216 262 G C 1.769 176.620 174.900 -0.082 0.000 1.186 262 G CA 0.968 46.044 45.100 -0.041 0.000 0.779 262 G HN 0.411 nan 8.290 nan 0.000 0.543 263 C N -0.363 118.854 119.300 -0.138 0.000 2.425 263 C HA -0.039 4.422 4.460 0.000 0.000 0.277 263 C C 2.982 177.834 174.990 -0.231 0.000 1.280 263 C CA 0.573 59.493 59.018 -0.163 0.000 1.744 263 C CB -1.219 26.416 27.740 -0.176 0.000 1.989 263 C HN 0.594 nan 8.230 nan 0.000 0.491 264 C N 0.835 119.898 119.300 -0.395 0.000 2.456 264 C HA -0.005 4.455 4.460 0.000 0.000 0.279 264 C C 2.875 177.757 174.990 -0.179 0.000 1.427 264 C CA 0.877 59.652 59.018 -0.405 0.000 1.778 264 C CB -1.621 25.725 27.740 -0.657 0.000 1.842 264 C HN 0.656 nan 8.230 nan 0.000 0.531 265 R N -0.474 119.956 120.500 -0.116 0.000 2.189 265 R HA 0.139 4.479 4.340 0.000 0.000 0.203 265 R C 2.152 178.458 176.300 0.009 0.000 1.012 265 R CA 0.526 56.604 56.100 -0.037 0.000 1.015 265 R CB -0.198 30.093 30.300 -0.014 0.000 0.938 265 R HN 0.522 nan 8.270 nan 0.000 0.472 266 L N 0.290 121.518 121.223 0.007 0.000 2.049 266 L HA 0.008 4.348 4.340 0.000 0.000 0.203 266 L C 0.114 177.024 176.870 0.068 0.000 1.074 266 L CA 1.066 55.943 54.840 0.061 0.000 0.749 266 L CB 0.254 42.326 42.059 0.022 0.000 0.907 266 L HN 0.087 nan 8.230 nan 0.000 0.439 267 E N -0.847 119.365 120.200 0.021 0.000 2.593 267 E HA 0.209 4.559 4.350 0.000 0.000 0.232 267 E C -2.025 174.586 176.600 0.017 0.000 1.026 267 E CA -2.437 53.992 56.400 0.049 0.000 0.772 267 E CB 1.199 30.942 29.700 0.072 0.000 1.310 267 E HN -0.028 nan 8.360 nan 0.000 0.413 268 P HA -0.163 nan 4.420 nan 0.000 0.220 268 P C 0.960 178.281 177.300 0.035 0.000 1.144 268 P CA 1.516 64.617 63.100 0.001 0.000 0.800 268 P CB 0.168 31.869 31.700 0.002 0.000 0.772 269 T N -3.802 110.812 114.554 0.100 0.000 3.007 269 T HA -0.078 4.272 4.350 0.000 0.000 0.270 269 T C 1.595 176.483 174.700 0.312 0.000 1.107 269 T CA 0.467 62.659 62.100 0.154 0.000 1.118 269 T CB -0.874 68.143 68.868 0.249 0.000 0.889 269 T HN -0.095 nan 8.240 nan 0.000 0.506 270 L N 2.237 123.582 121.223 0.202 0.000 2.447 270 L HA 0.013 4.353 4.340 0.000 0.000 0.225 270 L C 2.464 179.439 176.870 0.174 0.000 1.148 270 L CA 1.483 56.394 54.840 0.119 0.000 0.808 270 L CB -1.094 40.817 42.059 -0.247 0.000 0.928 270 L HN 0.634 nan 8.230 nan 0.000 0.448 271 K N -1.492 119.006 120.400 0.164 0.000 2.211 271 K HA -0.119 4.201 4.320 0.000 0.000 0.203 271 K C 0.908 177.672 176.600 0.274 0.000 1.050 271 K CA 1.462 57.887 56.287 0.230 0.000 0.945 271 K CB -0.106 32.471 32.500 0.130 0.000 0.732 271 K HN 0.251 nan 8.250 nan 0.000 0.451 272 D N 1.042 121.601 120.400 0.265 0.000 2.360 272 D HA 0.082 4.722 4.640 0.000 0.000 0.210 272 D C -0.033 176.501 176.300 0.390 0.000 1.047 272 D CA 0.189 54.340 54.000 0.252 0.000 0.854 272 D CB 0.491 41.356 40.800 0.108 0.000 0.936 272 D HN 0.345 nan 8.370 nan 0.000 0.514 273 A N 1.715 124.826 122.820 0.485 0.000 2.444 273 A HA 0.082 4.402 4.320 0.000 0.000 0.273 273 A C 0.492 178.257 177.584 0.302 0.000 1.136 273 A CA -0.115 52.163 52.037 0.402 0.000 0.799 273 A CB 0.073 19.272 19.000 0.331 0.000 1.081 273 A HN -0.043 nan 8.150 nan 0.000 0.509 274 K N 4.551 125.067 120.400 0.193 0.000 2.316 274 K HA 0.326 4.646 4.320 0.000 0.000 0.289 274 K C -0.491 176.147 176.600 0.063 0.000 1.070 274 K CA -0.330 56.020 56.287 0.106 0.000 0.928 274 K CB 0.148 32.701 32.500 0.089 0.000 1.039 274 K HN 0.682 nan 8.250 nan 0.000 0.480 275 I N 5.039 125.611 120.570 0.003 0.000 2.668 275 I HA -0.128 4.042 4.170 0.000 0.000 0.285 275 I C 1.215 177.324 176.117 -0.013 0.000 1.168 275 I CA -0.176 61.109 61.300 -0.026 0.000 1.424 275 I CB 1.073 38.992 38.000 -0.135 0.000 1.377 275 I HN 0.556 nan 8.210 nan 0.000 0.560 276 V N 5.605 125.526 119.914 0.011 0.000 2.992 276 V HA 0.264 4.384 4.120 0.000 0.000 0.250 276 V C 0.910 177.017 176.094 0.021 0.000 1.090 276 V CA 1.158 63.475 62.300 0.028 0.000 1.101 276 V CB 0.233 32.089 31.823 0.054 0.000 0.743 276 V HN 1.003 nan 8.190 nan 0.000 0.468 277 G N -0.640 108.144 108.800 -0.026 0.000 2.495 277 G HA2 0.565 4.525 3.960 0.000 0.000 0.294 277 G HA3 0.565 4.525 3.960 0.000 0.000 0.294 277 G C -1.807 172.832 174.900 -0.435 0.000 1.397 277 G CA -0.376 44.597 45.100 -0.211 0.000 0.790 277 G HN 0.023 nan 8.290 nan 0.000 0.486 278 E N -0.560 119.108 120.200 -0.887 0.000 2.287 278 E HA 0.593 4.943 4.350 0.000 0.000 0.274 278 E C -1.790 174.267 176.600 -0.905 0.000 0.896 278 E CA -0.635 55.372 56.400 -0.655 0.000 0.788 278 E CB 1.584 31.107 29.700 -0.296 0.000 1.244 278 E HN 0.461 nan 8.360 nan 0.000 0.408 279 Y N 0.784 121.071 120.300 -0.022 0.000 2.570 279 Y HA 0.619 5.169 4.550 0.000 0.000 0.345 279 Y C -0.012 175.851 175.900 -0.061 0.000 1.014 279 Y CA -0.878 57.203 58.100 -0.032 0.000 1.063 279 Y CB 2.610 41.049 38.460 -0.035 0.000 1.272 279 Y HN 0.247 nan 8.280 nan 0.000 0.477 280 T N 1.036 115.629 114.554 0.065 0.000 2.921 280 T HA 0.714 5.064 4.350 0.000 0.000 0.297 280 T C -0.292 174.258 174.700 -0.250 0.000 1.013 280 T CA -0.827 61.214 62.100 -0.099 0.000 0.990 280 T CB 1.481 70.283 68.868 -0.110 0.000 1.023 280 T HN 0.987 nan 8.240 nan 0.000 0.447 281 G N 1.220 109.783 108.800 -0.395 0.000 2.725 281 G HA2 0.761 4.721 3.960 0.000 0.000 0.288 281 G HA3 0.761 4.721 3.960 0.000 0.000 0.288 281 G C -1.801 172.640 174.900 -0.765 0.000 1.399 281 G CA -0.778 44.010 45.100 -0.520 0.000 0.859 281 G HN 0.578 nan 8.290 nan 0.000 0.479 282 F N 0.605 120.488 119.950 -0.111 0.000 2.445 282 F HA 0.472 4.999 4.527 0.000 0.000 0.348 282 F C 0.761 176.375 175.800 -0.309 0.000 1.125 282 F CA -0.924 56.908 58.000 -0.281 0.000 0.983 282 F CB 2.004 40.747 39.000 -0.428 0.000 1.198 282 F HN 0.042 nan 8.300 nan 0.000 0.436 283 R N 3.250 123.650 120.500 -0.167 0.000 2.442 283 R HA 0.203 4.543 4.340 0.000 0.000 0.291 283 R C -2.501 173.719 176.300 -0.134 0.000 1.069 283 R CA -1.618 54.376 56.100 -0.176 0.000 1.022 283 R CB 0.111 30.235 30.300 -0.292 0.000 0.976 283 R HN 0.230 nan 8.270 nan 0.000 0.443 284 P HA -0.004 nan 4.420 nan 0.000 0.252 284 P C -0.640 176.662 177.300 0.004 0.000 1.694 284 P CA 0.044 63.120 63.100 -0.041 0.000 1.163 284 P CB 0.177 31.896 31.700 0.033 0.000 1.934 285 V N 4.116 124.043 119.914 0.021 0.000 2.521 285 V HA 0.168 4.288 4.120 0.000 0.000 0.286 285 V C 0.933 177.083 176.094 0.094 0.000 1.034 285 V CA 0.406 62.769 62.300 0.106 0.000 1.045 285 V CB -0.174 31.744 31.823 0.158 0.000 0.974 285 V HN 0.412 nan 8.190 nan 0.000 0.480 286 R N 3.852 124.418 120.500 0.110 0.000 2.561 286 R HA 0.289 4.629 4.340 0.000 0.000 0.266 286 R C -2.221 174.147 176.300 0.114 0.000 1.091 286 R CA -1.382 54.770 56.100 0.088 0.000 0.927 286 R CB 2.482 32.806 30.300 0.040 0.000 1.240 286 R HN 0.370 nan 8.270 nan 0.000 0.449 287 P HA -0.210 nan 4.420 nan 0.000 0.217 287 P C -0.595 176.770 177.300 0.108 0.000 1.148 287 P CA 1.421 64.575 63.100 0.090 0.000 0.834 287 P CB 0.275 32.007 31.700 0.052 0.000 0.783 288 Q N -3.044 116.811 119.800 0.091 0.000 2.479 288 Q HA 0.308 4.648 4.340 0.000 0.000 0.276 288 Q C -1.222 174.821 176.000 0.072 0.000 0.989 288 Q CA -0.938 54.929 55.803 0.105 0.000 0.864 288 Q CB 1.187 29.960 28.738 0.059 0.000 1.444 288 Q HN -0.333 nan 8.270 nan 0.000 0.388 289 V N 2.055 122.055 119.914 0.143 0.000 2.617 289 V HA 0.015 4.135 4.120 0.000 0.000 0.304 289 V C 0.618 176.693 176.094 -0.032 0.000 1.040 289 V CA 0.406 62.730 62.300 0.040 0.000 1.149 289 V CB 0.273 32.262 31.823 0.276 0.000 0.914 289 V HN 0.668 nan 8.190 nan 0.000 0.487 290 R N 4.516 124.837 120.500 -0.298 0.000 2.205 290 R HA 0.486 4.827 4.340 0.000 0.000 0.342 290 R C -1.146 175.050 176.300 -0.173 0.000 1.058 290 R CA -0.602 55.312 56.100 -0.310 0.000 0.904 290 R CB 0.383 30.264 30.300 -0.699 0.000 1.089 290 R HN 0.551 nan 8.270 nan 0.000 0.471 291 L N 5.530 126.759 121.223 0.011 0.000 2.485 291 L HA 0.356 4.696 4.340 0.000 0.000 0.260 291 L C -1.442 175.487 176.870 0.099 0.000 0.998 291 L CA 0.035 54.899 54.840 0.041 0.000 0.883 291 L CB 1.074 43.105 42.059 -0.046 0.000 1.196 291 L HN 0.808 nan 8.230 nan 0.000 0.443 292 E N 2.920 123.189 120.200 0.114 0.000 2.409 292 E HA 0.516 4.866 4.350 0.000 0.000 0.280 292 E C -1.308 175.365 176.600 0.122 0.000 1.079 292 E CA -1.195 55.274 56.400 0.115 0.000 0.840 292 E CB 1.336 31.103 29.700 0.111 0.000 1.309 292 E HN 0.362 nan 8.360 nan 0.000 0.447 293 R N 0.193 120.743 120.500 0.083 0.000 2.546 293 R HA 0.509 4.849 4.340 0.000 0.000 0.266 293 R C -0.471 175.876 176.300 0.078 0.000 1.086 293 R CA -0.556 55.573 56.100 0.048 0.000 1.160 293 R CB 0.835 31.145 30.300 0.017 0.000 1.138 293 R HN 0.643 nan 8.270 nan 0.000 0.567 294 E N 1.170 121.392 120.200 0.036 0.000 2.531 294 E HA 0.067 4.417 4.350 0.000 0.000 0.323 294 E C -1.566 175.037 176.600 0.005 0.000 0.908 294 E CA -0.464 55.971 56.400 0.060 0.000 0.792 294 E CB 1.136 30.939 29.700 0.171 0.000 1.360 294 E HN 0.358 nan 8.360 nan 0.000 0.394 295 Q N 2.692 122.487 119.800 -0.009 0.000 2.314 295 Q HA 0.466 4.806 4.340 0.000 0.000 0.258 295 Q C -0.561 175.398 176.000 -0.068 0.000 0.954 295 Q CA 0.362 56.141 55.803 -0.040 0.000 0.890 295 Q CB 0.923 29.634 28.738 -0.046 0.000 1.210 295 Q HN 0.437 nan 8.270 nan 0.000 0.410 296 L N 2.761 123.912 121.223 -0.121 0.000 2.518 296 L HA 0.466 4.806 4.340 0.000 0.000 0.262 296 L C -0.754 175.721 176.870 -0.658 0.000 0.982 296 L CA -0.859 53.776 54.840 -0.342 0.000 0.873 296 L CB 1.387 43.333 42.059 -0.189 0.000 1.198 296 L HN 0.392 nan 8.230 nan 0.000 0.427 297 R N 2.320 122.482 120.500 -0.562 0.000 2.298 297 R HA 0.394 4.734 4.340 0.000 0.000 0.310 297 R C -0.734 175.181 176.300 -0.642 0.000 1.068 297 R CA 0.369 56.210 56.100 -0.432 0.000 0.957 297 R CB 0.292 30.468 30.300 -0.206 0.000 1.003 297 R HN 0.322 nan 8.270 nan 0.000 0.454 298 F N 1.420 121.385 119.950 0.026 0.000 2.597 298 F HA 0.325 4.852 4.527 0.000 0.000 0.336 298 F C 0.760 176.571 175.800 0.018 0.000 1.432 298 F CA -0.621 57.396 58.000 0.028 0.000 1.120 298 F CB 1.176 40.199 39.000 0.037 0.000 1.253 298 F HN 0.732 nan 8.300 nan 0.000 0.546 299 G N 0.841 109.700 108.800 0.098 0.000 2.623 299 G HA2 -0.101 3.859 3.960 0.000 0.000 0.281 299 G HA3 -0.101 3.859 3.960 0.000 0.000 0.281 299 G C 0.626 175.561 174.900 0.057 0.000 1.087 299 G CA 0.429 45.570 45.100 0.068 0.000 1.244 299 G HN 0.992 nan 8.290 nan 0.000 0.544 300 S N -1.349 114.368 115.700 0.028 0.000 2.450 300 S HA -0.270 4.200 4.470 0.000 0.000 0.248 300 S C 1.285 175.905 174.600 0.033 0.000 1.240 300 S CA 2.327 60.539 58.200 0.021 0.000 1.532 300 S CB -1.492 61.720 63.200 0.021 0.000 1.941 300 S HN 2.151 nan 8.310 nan 0.000 0.623 301 S N 2.813 118.558 115.700 0.074 0.000 3.483 301 S HA 0.340 4.810 4.470 0.000 0.000 0.274 301 S C -0.220 174.449 174.600 0.115 0.000 1.289 301 S CA -0.177 58.091 58.200 0.114 0.000 0.938 301 S CB 0.230 63.540 63.200 0.184 0.000 1.453 301 S HN 0.568 nan 8.310 nan 0.000 0.494 302 N N 3.067 121.788 118.700 0.036 0.000 2.466 302 N HA 0.025 4.765 4.740 0.000 0.000 0.263 302 N C -0.695 174.832 175.510 0.028 0.000 1.178 302 N CA 0.084 53.128 53.050 -0.009 0.000 0.983 302 N CB 0.123 38.589 38.487 -0.035 0.000 1.331 302 N HN 0.196 nan 8.380 nan 0.000 0.500 303 T N 2.557 117.171 114.554 0.099 0.000 2.728 303 T HA 0.097 4.447 4.350 0.000 0.000 0.296 303 T C 0.148 174.874 174.700 0.042 0.000 0.940 303 T CA -0.402 61.772 62.100 0.123 0.000 1.013 303 T CB 0.556 69.601 68.868 0.296 0.000 0.912 303 T HN 0.415 nan 8.240 nan 0.000 0.484 304 E N 2.690 122.875 120.200 -0.024 0.000 2.360 304 E HA 0.350 4.700 4.350 0.000 0.000 0.269 304 E C -0.889 175.658 176.600 -0.089 0.000 1.022 304 E CA -0.142 56.219 56.400 -0.065 0.000 0.887 304 E CB 0.542 30.179 29.700 -0.104 0.000 0.990 304 E HN 0.325 nan 8.360 nan 0.000 0.426 305 V N 5.746 125.586 119.914 -0.124 0.000 2.656 305 V HA 0.458 4.578 4.120 0.000 0.000 0.307 305 V C -0.294 175.656 176.094 -0.239 0.000 1.051 305 V CA -0.727 61.422 62.300 -0.252 0.000 0.893 305 V CB 1.726 33.304 31.823 -0.408 0.000 0.999 305 V HN 0.586 nan 8.190 nan 0.000 0.426 306 I N 3.975 124.387 120.570 -0.264 0.000 2.448 306 I HA 0.408 4.578 4.170 0.000 0.000 0.281 306 I C -0.449 175.568 176.117 -0.167 0.000 1.027 306 I CA -0.563 60.650 61.300 -0.144 0.000 1.111 306 I CB 1.190 39.173 38.000 -0.027 0.000 1.236 306 I HN 0.592 nan 8.210 nan 0.000 0.452 307 H N 4.897 124.002 119.070 0.058 0.000 2.582 307 H HA 0.282 4.838 4.556 0.000 0.000 0.345 307 H C -0.394 174.993 175.328 0.098 0.000 1.104 307 H CA -0.064 56.073 56.048 0.148 0.000 1.390 307 H CB 1.544 31.429 29.762 0.206 0.000 1.461 307 H HN 0.436 nan 8.280 nan 0.000 0.551 308 N N 2.903 121.788 118.700 0.308 0.000 2.732 308 N HA 0.077 4.817 4.740 0.000 0.000 0.247 308 N C -1.794 173.895 175.510 0.298 0.000 1.305 308 N CA -0.443 52.722 53.050 0.191 0.000 0.762 308 N CB 0.246 38.830 38.487 0.162 0.000 1.361 308 N HN 0.590 nan 8.380 nan 0.000 0.545 309 Y N -1.018 119.236 120.300 -0.076 0.000 2.725 309 Y HA 0.657 5.207 4.550 0.000 0.000 0.333 309 Y C 0.501 176.172 175.900 -0.381 0.000 1.242 309 Y CA -0.795 57.192 58.100 -0.188 0.000 1.059 309 Y CB 0.591 39.084 38.460 0.055 0.000 1.306 309 Y HN 0.277 nan 8.280 nan 0.000 0.454 310 G N 1.532 110.300 108.800 -0.054 0.000 2.341 310 G HA2 -0.200 3.760 3.960 0.000 0.000 0.278 310 G HA3 -0.200 3.760 3.960 0.000 0.000 0.278 310 G C -0.244 174.515 174.900 -0.235 0.000 1.111 310 G CA 0.226 45.274 45.100 -0.088 0.000 0.982 310 G HN 1.012 nan 8.290 nan 0.000 0.502 311 H N -0.201 118.837 119.070 -0.053 0.000 2.551 311 H HA 0.266 4.822 4.556 0.000 0.000 0.271 311 H C 2.288 177.195 175.328 -0.702 0.000 0.984 311 H CA 0.957 56.828 56.048 -0.296 0.000 1.164 311 H CB 0.384 30.067 29.762 -0.131 0.000 1.437 311 H HN 1.291 nan 8.280 nan 0.000 0.550 312 G N 1.087 109.745 108.800 -0.237 0.000 2.665 312 G HA2 -0.396 3.564 3.960 0.000 0.000 0.326 312 G HA3 -0.396 3.564 3.960 0.000 0.000 0.326 312 G C 1.309 176.118 174.900 -0.153 0.000 1.231 312 G CA 0.594 45.608 45.100 -0.143 0.000 0.992 312 G HN 0.546 nan 8.290 nan 0.000 0.549 313 G N -0.434 108.354 108.800 -0.020 0.000 3.434 313 G HA2 0.489 4.449 3.960 0.000 0.000 0.258 313 G HA3 0.489 4.449 3.960 0.000 0.000 0.258 313 G C 0.497 175.396 174.900 -0.001 0.000 1.128 313 G CA 1.117 46.279 45.100 0.104 0.000 0.792 313 G HN 1.386 nan 8.290 nan 0.000 0.539 314 Y N -2.344 117.903 120.300 -0.088 0.000 2.666 314 Y HA 0.528 5.078 4.550 0.000 0.000 0.264 314 Y C 1.346 177.181 175.900 -0.108 0.000 1.054 314 Y CA -1.441 56.538 58.100 -0.200 0.000 1.121 314 Y CB -0.031 38.210 38.460 -0.365 0.000 1.190 314 Y HN -0.085 nan 8.280 nan 0.000 0.587 315 G N 1.435 110.190 108.800 -0.076 0.000 2.434 315 G HA2 -0.166 3.794 3.960 0.000 0.000 0.214 315 G HA3 -0.166 3.794 3.960 0.000 0.000 0.214 315 G C 1.340 176.238 174.900 -0.004 0.000 1.202 315 G CA 1.084 46.145 45.100 -0.064 0.000 0.788 315 G HN 0.459 nan 8.290 nan 0.000 0.539 316 L N 0.639 121.846 121.223 -0.026 0.000 2.127 316 L HA -0.093 4.247 4.340 0.000 0.000 0.211 316 L C 3.077 180.036 176.870 0.148 0.000 1.089 316 L CA 1.471 56.297 54.840 -0.023 0.000 0.757 316 L CB -0.681 41.328 42.059 -0.084 0.000 0.899 316 L HN 0.178 nan 8.230 nan 0.000 0.434 317 T N -0.699 113.853 114.554 -0.003 0.000 2.915 317 T HA -0.077 4.273 4.350 0.000 0.000 0.269 317 T C 1.670 176.341 174.700 -0.047 0.000 1.071 317 T CA 1.123 63.062 62.100 -0.268 0.000 1.132 317 T CB 0.145 68.617 68.868 -0.660 0.000 0.878 317 T HN 0.280 nan 8.240 nan 0.000 0.479 318 I N 0.676 121.338 120.570 0.154 0.000 4.240 318 I HA 0.080 4.250 4.170 0.000 0.000 0.331 318 I C 2.198 178.406 176.117 0.151 0.000 1.381 318 I CA -0.130 61.299 61.300 0.216 0.000 1.136 318 I CB 0.167 38.349 38.000 0.304 0.000 1.137 318 I HN 0.288 nan 8.210 nan 0.000 0.411 319 H N 0.761 119.857 119.070 0.043 0.000 2.267 319 H HA -0.352 4.204 4.556 0.000 0.000 0.291 319 H C 1.913 177.265 175.328 0.039 0.000 1.094 319 H CA 2.197 58.239 56.048 -0.010 0.000 1.227 319 H CB -1.429 28.387 29.762 0.091 0.000 1.351 319 H HN 0.586 nan 8.280 nan 0.000 0.483 320 W N 2.924 123.627 121.300 -0.995 0.000 2.350 320 W HA -0.091 4.569 4.660 0.000 0.000 0.289 320 W C 2.521 178.842 176.519 -0.330 0.000 1.215 320 W CA 1.902 58.843 57.345 -0.674 0.000 1.236 320 W CB -0.467 28.514 29.460 -0.798 0.000 1.130 320 W HN 0.425 nan 8.180 nan 0.000 0.541 321 G N -0.468 108.267 108.800 -0.108 0.000 2.448 321 G HA2 -0.232 3.729 3.960 0.000 0.000 0.218 321 G HA3 -0.232 3.729 3.960 0.000 0.000 0.218 321 G C 1.436 176.005 174.900 -0.551 0.000 1.135 321 G CA 1.191 46.249 45.100 -0.069 0.000 0.784 321 G HN 0.316 nan 8.290 nan 0.000 0.543 322 C N 0.497 119.437 119.300 -0.601 0.000 2.522 322 C HA 0.357 4.817 4.460 0.000 0.000 0.280 322 C C 3.481 178.129 174.990 -0.569 0.000 1.303 322 C CA 0.640 59.165 59.018 -0.823 0.000 1.709 322 C CB -0.669 26.799 27.740 -0.454 0.000 2.071 322 C HN 0.536 nan 8.230 nan 0.000 0.492 323 A N 0.282 122.816 122.820 -0.477 0.000 1.940 323 A HA -0.165 4.155 4.320 0.000 0.000 0.219 323 A C 1.970 179.223 177.584 -0.553 0.000 1.176 323 A CA 1.577 53.337 52.037 -0.462 0.000 0.631 323 A CB -0.624 18.074 19.000 -0.504 0.000 0.814 323 A HN 0.475 nan 8.150 nan 0.000 0.446 324 L N -0.610 120.184 121.223 -0.715 0.000 2.201 324 L HA -0.083 4.257 4.340 0.000 0.000 0.212 324 L C 2.255 178.946 176.870 -0.298 0.000 1.105 324 L CA 2.192 56.690 54.840 -0.571 0.000 0.775 324 L CB -0.435 41.284 42.059 -0.567 0.000 0.913 324 L HN 0.522 nan 8.230 nan 0.000 0.440 325 E N -1.346 118.666 120.200 -0.313 0.000 2.112 325 E HA -0.107 4.243 4.350 0.000 0.000 0.190 325 E C 2.146 178.683 176.600 -0.105 0.000 0.979 325 E CA 0.934 57.232 56.400 -0.169 0.000 0.814 325 E CB -0.034 29.499 29.700 -0.279 0.000 0.762 325 E HN 0.237 nan 8.360 nan 0.000 0.460 326 V N 0.956 120.775 119.914 -0.157 0.000 2.237 326 V HA -0.260 3.860 4.120 0.000 0.000 0.245 326 V C 2.375 178.481 176.094 0.021 0.000 1.046 326 V CA 1.886 64.149 62.300 -0.062 0.000 1.007 326 V CB -1.057 30.714 31.823 -0.086 0.000 0.638 326 V HN 0.447 nan 8.190 nan 0.000 0.445 327 A N -0.661 122.134 122.820 -0.040 0.000 2.084 327 A HA -0.291 4.029 4.320 0.000 0.000 0.221 327 A C 2.171 179.897 177.584 0.238 0.000 1.161 327 A CA 2.262 54.337 52.037 0.065 0.000 0.653 327 A CB -0.456 18.500 19.000 -0.074 0.000 0.802 327 A HN 0.495 nan 8.150 nan 0.000 0.457 328 K N -0.371 120.105 120.400 0.125 0.000 2.044 328 K HA 0.180 4.500 4.320 0.000 0.000 0.204 328 K C 1.786 178.479 176.600 0.156 0.000 1.049 328 K CA 0.903 57.279 56.287 0.148 0.000 0.945 328 K CB -0.373 32.179 32.500 0.087 0.000 0.724 328 K HN 0.486 nan 8.250 nan 0.000 0.440 329 L N -0.370 120.926 121.223 0.121 0.000 2.046 329 L HA -0.142 4.198 4.340 0.000 0.000 0.208 329 L C 2.194 179.121 176.870 0.096 0.000 1.077 329 L CA 1.279 56.173 54.840 0.091 0.000 0.747 329 L CB -0.478 41.622 42.059 0.069 0.000 0.896 329 L HN 0.135 nan 8.230 nan 0.000 0.432 330 F N 1.182 121.116 119.950 -0.027 0.000 2.269 330 F HA -0.127 4.400 4.527 0.000 0.000 0.301 330 F C 2.165 177.849 175.800 -0.193 0.000 1.082 330 F CA 1.319 59.262 58.000 -0.095 0.000 1.360 330 F CB -0.185 38.777 39.000 -0.064 0.000 1.041 330 F HN -0.015 nan 8.300 nan 0.000 0.512 331 G N 0.091 108.991 108.800 0.166 0.000 2.448 331 G HA2 -0.191 3.769 3.960 0.000 0.000 0.218 331 G HA3 -0.191 3.769 3.960 0.000 0.000 0.218 331 G C 1.669 176.550 174.900 -0.032 0.000 1.135 331 G CA 0.479 45.619 45.100 0.068 0.000 0.784 331 G HN 0.309 nan 8.290 nan 0.000 0.543 332 K N 0.120 120.508 120.400 -0.020 0.000 2.103 332 K HA 0.053 4.373 4.320 0.000 0.000 0.204 332 K C 2.556 179.090 176.600 -0.110 0.000 1.052 332 K CA 0.688 56.951 56.287 -0.040 0.000 0.945 332 K CB -0.247 32.247 32.500 -0.010 0.000 0.722 332 K HN 0.192 nan 8.250 nan 0.000 0.443 333 V N 1.957 121.761 119.914 -0.184 0.000 2.233 333 V HA -0.276 3.844 4.120 0.000 0.000 0.247 333 V C 2.298 178.224 176.094 -0.279 0.000 1.050 333 V CA 1.597 63.746 62.300 -0.252 0.000 1.010 333 V CB -0.455 31.135 31.823 -0.388 0.000 0.637 333 V HN 0.168 nan 8.190 nan 0.000 0.444 334 L N -0.256 120.734 121.223 -0.388 0.000 1.990 334 L HA -0.185 4.155 4.340 0.000 0.000 0.213 334 L C 2.561 179.326 176.870 -0.175 0.000 1.072 334 L CA 1.961 56.606 54.840 -0.325 0.000 0.755 334 L CB -1.019 40.804 42.059 -0.393 0.000 0.889 334 L HN 0.311 nan 8.230 nan 0.000 0.432 335 E N -0.264 119.861 120.200 -0.125 0.000 2.208 335 E HA -0.195 4.155 4.350 0.000 0.000 0.193 335 E C 1.978 178.542 176.600 -0.061 0.000 0.988 335 E CA 0.914 57.274 56.400 -0.066 0.000 0.828 335 E CB 0.085 29.768 29.700 -0.028 0.000 0.763 335 E HN 0.744 nan 8.360 nan 0.000 0.478 336 E N -0.285 119.870 120.200 -0.076 0.000 2.482 336 E HA -0.071 4.279 4.350 0.000 0.000 0.196 336 E C 1.498 178.058 176.600 -0.067 0.000 1.047 336 E CA 0.415 56.778 56.400 -0.062 0.000 0.869 336 E CB 0.002 29.665 29.700 -0.061 0.000 0.836 336 E HN -0.008 nan 8.360 nan 0.000 0.520 337 R N 0.376 120.825 120.500 -0.086 0.000 2.432 337 R HA 0.198 4.539 4.340 0.000 0.000 0.260 337 R C -0.021 176.240 176.300 -0.065 0.000 0.935 337 R CA 0.042 56.093 56.100 -0.081 0.000 1.080 337 R CB 0.167 30.401 30.300 -0.110 0.000 1.155 337 R HN 0.146 nan 8.270 nan 0.000 0.531 338 N N 0.643 119.309 118.700 -0.056 0.000 2.725 338 N HA -0.195 4.545 4.740 0.000 0.000 0.249 338 N C -0.170 175.315 175.510 -0.042 0.000 1.103 338 N CA 0.450 53.475 53.050 -0.041 0.000 0.707 338 N CB -0.593 37.875 38.487 -0.031 0.000 1.043 338 N HN 0.133 nan 8.380 nan 0.000 0.553 339 L N -0.053 121.134 121.223 -0.059 0.000 2.592 339 L HA 0.318 4.658 4.340 0.000 0.000 0.227 339 L C 0.945 177.792 176.870 -0.037 0.000 1.127 339 L CA 0.822 55.629 54.840 -0.056 0.000 0.884 339 L CB 0.169 42.175 42.059 -0.088 0.000 1.065 339 L HN 0.191 nan 8.230 nan 0.000 0.457 340 L N 0.000 121.206 121.223 -0.028 0.000 2.949 340 L HA 0.000 4.340 4.340 0.000 0.000 0.249 340 L CA 0.000 54.840 54.840 -0.000 0.000 0.813 340 L CB 0.000 42.065 42.059 0.011 0.000 0.961 340 L HN 0.000 nan 8.230 nan 0.000 0.502