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 3o2m_1_B DATA FIRST_RESID 7 DATA SEQUENCE DNNFYSVEIG DSTFTVLKRY QNLKPIGSGA QGIVCAAYDA ILERNVAIKK DATA SEQUENCE LSRPFQNQTH AKRAYRELVL MKCVNHKNII GLLNVFTPQK SLEEFQDVYI DATA SEQUENCE VMELMDANLC QVIQMELDHE RMSYLLYQML CGIKHLHSAG IIHRDLKPSN DATA SEQUENCE IVVKSDCTLK ILDFGLARTA GTSFMMEPEV VTRYYRAPEV ILGMGYKENV DATA SEQUENCE DIWSVGCIMG EMVCHKILFP GRDYIDQWNK VIEQLGTPCP AFMKKLQPTV DATA SEQUENCE RNYVENRPKY AGYSFEKLFP DVLFPADSEH NKLKASQARD LLSKMLVIDA DATA SEQUENCE SKRISVDEAL QHPYINVWYD PSEAEAPPPK IPDKQLDERE HTIEEWKELI DATA SEQUENCE YKEVMDLE 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 7 D HA 0.000 nan 4.640 nan 0.000 0.175 7 D C 0.000 176.332 176.300 0.053 0.000 2.045 7 D CA 0.000 54.030 54.000 0.050 0.000 0.868 7 D CB 0.000 40.821 40.800 0.035 0.000 0.688 8 N N 1.091 119.841 118.700 0.083 0.000 2.929 8 N HA 0.226 4.966 4.740 0.001 0.000 0.301 8 N C 0.121 175.682 175.510 0.084 0.000 1.344 8 N CA -0.313 52.791 53.050 0.090 0.000 0.726 8 N CB 0.077 38.639 38.487 0.124 0.000 1.192 8 N HN 0.281 nan 8.380 nan 0.000 0.444 9 N N -1.833 116.943 118.700 0.128 0.000 2.398 9 N HA 0.190 4.931 4.740 0.001 0.000 0.188 9 N C -0.769 174.579 175.510 -0.269 0.000 1.122 9 N CA 0.147 53.157 53.050 -0.066 0.000 0.866 9 N CB 0.118 38.519 38.487 -0.142 0.000 0.970 9 N HN 0.171 nan 8.380 nan 0.000 0.462 10 F N -0.221 119.735 119.950 0.010 0.000 2.611 10 F HA 0.432 4.960 4.527 0.001 0.000 0.324 10 F C -0.239 175.641 175.800 0.133 0.000 1.061 10 F CA -1.313 56.696 58.000 0.016 0.000 0.954 10 F CB 0.987 39.958 39.000 -0.050 0.000 1.301 10 F HN -0.117 nan 8.300 nan 0.000 0.482 11 Y N -1.285 119.112 120.300 0.161 0.000 2.689 11 Y HA 0.833 5.384 4.550 0.001 0.000 0.333 11 Y C -1.310 174.673 175.900 0.138 0.000 1.190 11 Y CA -1.788 56.380 58.100 0.113 0.000 1.063 11 Y CB 1.599 40.095 38.460 0.059 0.000 1.294 11 Y HN 0.544 nan 8.280 nan 0.000 0.466 12 S N 0.536 116.249 115.700 0.021 0.000 2.543 12 S HA 0.736 5.206 4.470 0.001 0.000 0.271 12 S C -1.282 173.353 174.600 0.059 0.000 1.148 12 S CA -0.409 57.748 58.200 -0.072 0.000 0.914 12 S CB 0.977 64.207 63.200 0.050 0.000 1.096 12 S HN 1.422 nan 8.310 nan 0.000 0.471 13 V N -0.752 119.181 119.914 0.033 0.000 2.994 13 V HA 0.801 4.921 4.120 0.001 0.000 0.318 13 V C -0.276 175.861 176.094 0.072 0.000 1.085 13 V CA -0.956 61.393 62.300 0.082 0.000 0.998 13 V CB 1.399 33.267 31.823 0.075 0.000 1.063 13 V HN 0.885 nan 8.190 nan 0.000 0.447 14 E N 2.103 122.335 120.200 0.054 0.000 1.963 14 E HA 0.389 4.739 4.350 0.001 0.000 0.274 14 E C -0.545 176.052 176.600 -0.004 0.000 1.061 14 E CA -0.515 55.912 56.400 0.044 0.000 0.847 14 E CB 0.183 29.909 29.700 0.044 0.000 1.083 14 E HN 0.531 nan 8.360 nan 0.000 0.402 15 I N 4.389 124.939 120.570 -0.033 0.000 2.227 15 I HA 0.247 4.417 4.170 0.001 0.000 0.297 15 I C 1.363 177.460 176.117 -0.033 0.000 1.173 15 I CA 0.292 61.514 61.300 -0.131 0.000 1.356 15 I CB -0.851 36.902 38.000 -0.412 0.000 1.485 15 I HN 0.674 nan 8.210 nan 0.000 0.604 16 G N 6.166 114.956 108.800 -0.017 0.000 2.557 16 G HA2 -0.292 3.669 3.960 0.001 0.000 0.292 16 G HA3 -0.292 3.669 3.960 0.001 0.000 0.292 16 G C 0.715 175.630 174.900 0.026 0.000 1.162 16 G CA 0.356 45.459 45.100 0.004 0.000 0.964 16 G HN 0.422 nan 8.290 nan 0.000 0.541 17 D N 0.859 121.280 120.400 0.036 0.000 2.271 17 D HA 0.211 4.852 4.640 0.001 0.000 0.206 17 D C 1.586 177.923 176.300 0.063 0.000 0.967 17 D CA 1.036 55.062 54.000 0.043 0.000 0.867 17 D CB 0.303 41.124 40.800 0.035 0.000 0.960 17 D HN 0.280 nan 8.370 nan 0.000 0.509 18 S N -0.472 115.282 115.700 0.090 0.000 2.655 18 S HA 0.270 4.740 4.470 0.001 0.000 0.265 18 S C -0.007 174.700 174.600 0.179 0.000 1.240 18 S CA 0.023 58.307 58.200 0.140 0.000 0.986 18 S CB 1.258 64.585 63.200 0.212 0.000 0.985 18 S HN -0.084 nan 8.310 nan 0.000 0.562 19 T N 3.006 117.695 114.554 0.225 0.000 3.068 19 T HA 0.384 4.734 4.350 0.001 0.000 0.364 19 T C -1.151 173.769 174.700 0.367 0.000 1.161 19 T CA -0.253 61.993 62.100 0.243 0.000 1.155 19 T CB -0.291 68.667 68.868 0.151 0.000 1.060 19 T HN 0.336 nan 8.240 nan 0.000 0.513 20 F N 2.428 122.451 119.950 0.122 0.000 2.456 20 F HA 0.380 4.908 4.527 0.001 0.000 0.358 20 F C 1.265 177.097 175.800 0.054 0.000 1.095 20 F CA -0.366 57.749 58.000 0.191 0.000 1.216 20 F CB 0.854 39.942 39.000 0.146 0.000 1.125 20 F HN 0.240 nan 8.300 nan 0.000 0.549 21 T N 4.379 119.041 114.554 0.180 0.000 2.864 21 T HA 0.581 4.932 4.350 0.001 0.000 0.299 21 T C -0.610 174.055 174.700 -0.058 0.000 1.011 21 T CA -0.590 61.534 62.100 0.039 0.000 0.975 21 T CB 0.786 69.707 68.868 0.088 0.000 0.962 21 T HN 0.470 nan 8.240 nan 0.000 0.448 22 V N 1.632 121.470 119.914 -0.127 0.000 3.141 22 V HA 0.705 4.826 4.120 0.001 0.000 0.312 22 V C -0.214 175.684 176.094 -0.326 0.000 1.157 22 V CA -1.549 60.658 62.300 -0.155 0.000 1.041 22 V CB 1.262 33.048 31.823 -0.062 0.000 1.071 22 V HN 0.738 nan 8.190 nan 0.000 0.441 23 L N 1.470 122.219 121.223 -0.790 0.000 2.514 23 L HA 0.172 4.512 4.340 0.001 0.000 0.280 23 L C 1.783 178.453 176.870 -0.335 0.000 1.223 23 L CA 0.141 54.426 54.840 -0.925 0.000 0.864 23 L CB 0.217 41.704 42.059 -0.953 0.000 1.118 23 L HN 0.814 nan 8.230 nan 0.000 0.494 24 K N 2.059 122.303 120.400 -0.261 0.000 2.360 24 K HA -0.168 4.153 4.320 0.001 0.000 0.201 24 K C 1.805 178.325 176.600 -0.134 0.000 1.046 24 K CA 1.145 57.409 56.287 -0.039 0.000 0.945 24 K CB -0.121 32.316 32.500 -0.106 0.000 0.750 24 K HN 0.563 nan 8.250 nan 0.000 0.464 25 R N -0.004 120.282 120.500 -0.356 0.000 2.285 25 R HA -0.080 4.260 4.340 0.001 0.000 0.213 25 R C -0.243 175.796 176.300 -0.435 0.000 1.068 25 R CA 0.776 56.603 56.100 -0.455 0.000 1.004 25 R CB -0.181 29.714 30.300 -0.675 0.000 0.873 25 R HN 0.018 nan 8.270 nan 0.000 0.467 26 Y N 1.200 121.531 120.300 0.053 0.000 2.335 26 Y HA 0.447 4.997 4.550 0.001 0.000 0.338 26 Y C 0.008 176.062 175.900 0.257 0.000 0.977 26 Y CA -1.011 57.157 58.100 0.114 0.000 1.114 26 Y CB 1.806 40.326 38.460 0.099 0.000 1.182 26 Y HN -0.007 nan 8.280 nan 0.000 0.463 27 Q N 0.617 120.637 119.800 0.368 0.000 2.605 27 Q HA 0.428 4.768 4.340 0.001 0.000 0.296 27 Q C -0.031 176.124 176.000 0.257 0.000 1.056 27 Q CA -0.785 55.212 55.803 0.323 0.000 0.778 27 Q CB 1.965 30.807 28.738 0.173 0.000 1.497 27 Q HN 0.655 nan 8.270 nan 0.000 0.443 28 N N -1.148 117.668 118.700 0.193 0.000 1.678 28 N HA -0.249 4.492 4.740 0.001 0.000 0.212 28 N C 0.393 175.960 175.510 0.096 0.000 1.147 28 N CA 1.867 54.992 53.050 0.125 0.000 4.069 28 N CB -0.639 37.921 38.487 0.121 0.000 0.680 28 N HN 0.553 nan 8.380 nan 0.000 0.280 29 L N -1.561 119.721 121.223 0.098 0.000 3.683 29 L HA -0.335 4.006 4.340 0.001 0.000 0.053 29 L C 0.634 177.476 176.870 -0.048 0.000 4.276 29 L CA 2.672 57.514 54.840 0.003 0.000 0.727 29 L CB -2.148 39.885 42.059 -0.043 0.000 3.467 29 L HN 0.776 nan 8.230 nan 0.000 0.839 30 K N 1.308 121.676 120.400 -0.053 0.000 5.510 30 K HA -0.170 4.150 4.320 0.001 0.000 0.595 30 K C -2.109 174.439 176.600 -0.085 0.000 1.631 30 K CA 0.620 56.874 56.287 -0.055 0.000 1.368 30 K CB -0.366 32.124 32.500 -0.017 0.000 1.839 30 K HN 0.456 nan 8.250 nan 0.000 0.296 31 P HA -0.041 nan 4.420 nan 0.000 0.262 31 P C 0.460 177.727 177.300 -0.054 0.000 1.182 31 P CA 0.516 63.553 63.100 -0.105 0.000 0.761 31 P CB 0.101 31.746 31.700 -0.092 0.000 0.795 32 I N -0.161 120.385 120.570 -0.041 0.000 3.658 32 I HA 0.654 4.825 4.170 0.001 0.000 0.328 32 I C 0.165 176.272 176.117 -0.016 0.000 1.567 32 I CA -0.525 60.762 61.300 -0.022 0.000 1.078 32 I CB 0.398 38.388 38.000 -0.016 0.000 1.267 32 I HN 0.486 nan 8.210 nan 0.000 0.495 33 G N 0.798 109.590 108.800 -0.013 0.000 2.351 33 G HA2 0.266 4.227 3.960 0.001 0.000 0.472 33 G HA3 0.266 4.227 3.960 0.001 0.000 0.472 33 G C -1.347 173.554 174.900 0.000 0.000 1.570 33 G CA -0.192 44.904 45.100 -0.008 0.000 0.921 33 G HN 0.391 nan 8.290 nan 0.000 0.674 34 S N 0.291 115.991 115.700 -0.001 0.000 2.571 34 S HA 0.942 5.413 4.470 0.001 0.000 0.284 34 S C 0.361 174.954 174.600 -0.012 0.000 1.128 34 S CA 0.691 58.892 58.200 0.002 0.000 0.970 34 S CB 1.520 64.726 63.200 0.009 0.000 1.039 34 S HN 2.203 nan 8.310 nan 0.000 0.485 35 G N 1.337 110.121 108.800 -0.027 0.000 2.798 35 G HA2 0.667 4.627 3.960 0.001 0.000 0.286 35 G HA3 0.667 4.627 3.960 0.001 0.000 0.286 35 G C 0.685 175.550 174.900 -0.058 0.000 1.389 35 G CA -0.207 44.869 45.100 -0.040 0.000 0.894 35 G HN 1.094 nan 8.290 nan 0.000 0.488 36 A N -0.952 121.828 122.820 -0.066 0.000 2.019 36 A HA 0.040 4.360 4.320 0.001 0.000 0.219 36 A C 1.691 179.187 177.584 -0.145 0.000 1.164 36 A CA 1.299 53.282 52.037 -0.090 0.000 0.644 36 A CB -0.232 18.720 19.000 -0.080 0.000 0.805 36 A HN 0.541 nan 8.150 nan 0.000 0.449 37 Q N -0.617 119.096 119.800 -0.145 0.000 2.286 37 Q HA 0.429 4.770 4.340 0.001 0.000 0.281 37 Q C 0.138 176.030 176.000 -0.180 0.000 0.897 37 Q CA 0.182 55.870 55.803 -0.191 0.000 1.023 37 Q CB 0.164 28.793 28.738 -0.182 0.000 1.151 37 Q HN 0.700 nan 8.270 nan 0.000 0.445 38 G N 0.346 109.055 108.800 -0.152 0.000 2.340 38 G HA2 -0.022 3.938 3.960 0.001 0.000 0.527 38 G HA3 -0.022 3.938 3.960 0.001 0.000 0.527 38 G C -1.322 173.542 174.900 -0.060 0.000 1.381 38 G CA -1.125 43.893 45.100 -0.136 0.000 1.001 38 G HN 0.143 nan 8.290 nan 0.000 0.626 39 I N 0.134 120.699 120.570 -0.008 0.000 2.412 39 I HA 0.614 4.784 4.170 0.001 0.000 0.296 39 I C 0.166 176.416 176.117 0.221 0.000 0.987 39 I CA -1.172 60.201 61.300 0.122 0.000 1.180 39 I CB 1.850 40.002 38.000 0.252 0.000 1.340 39 I HN 0.366 nan 8.210 nan 0.000 0.455 40 V N 4.551 124.557 119.914 0.153 0.000 2.823 40 V HA 0.522 4.642 4.120 0.001 0.000 0.312 40 V C -0.473 175.656 176.094 0.057 0.000 1.072 40 V CA -0.508 61.874 62.300 0.137 0.000 0.937 40 V CB 2.111 33.960 31.823 0.043 0.000 1.013 40 V HN 0.850 nan 8.190 nan 0.000 0.430 41 C N 1.884 121.213 119.300 0.049 0.000 2.971 41 C HA 0.933 5.394 4.460 0.001 0.000 0.310 41 C C 0.416 175.404 174.990 -0.004 0.000 1.285 41 C CA -0.727 58.262 59.018 -0.049 0.000 1.593 41 C CB 1.778 29.413 27.740 -0.175 0.000 2.076 41 C HN 1.072 nan 8.230 nan 0.000 0.472 42 A N 0.965 123.781 122.820 -0.008 0.000 2.306 42 A HA 0.987 5.307 4.320 0.001 0.000 0.330 42 A C -0.384 177.226 177.584 0.044 0.000 1.146 42 A CA 0.068 52.116 52.037 0.019 0.000 0.827 42 A CB 0.901 19.915 19.000 0.023 0.000 1.178 42 A HN 1.810 nan 8.150 nan 0.000 0.490 43 A N -0.010 122.856 122.820 0.077 0.000 2.610 43 A HA 0.601 4.921 4.320 0.001 0.000 0.291 43 A C -1.840 175.867 177.584 0.206 0.000 1.086 43 A CA -0.439 51.682 52.037 0.140 0.000 0.677 43 A CB 0.589 19.669 19.000 0.134 0.000 1.278 43 A HN 1.480 nan 8.150 nan 0.000 0.414 44 Y N 1.152 121.533 120.300 0.136 0.000 2.330 44 Y HA 0.537 5.087 4.550 0.001 0.000 0.336 44 Y C -0.441 175.574 175.900 0.192 0.000 1.036 44 Y CA -0.665 57.511 58.100 0.126 0.000 1.125 44 Y CB 1.353 39.858 38.460 0.076 0.000 1.194 44 Y HN 0.657 nan 8.280 nan 0.000 0.469 45 D N 5.051 125.157 120.400 -0.490 0.000 2.428 45 D HA 0.291 4.931 4.640 0.001 0.000 0.221 45 D C 0.782 176.723 176.300 -0.598 0.000 1.123 45 D CA 0.381 54.204 54.000 -0.296 0.000 0.869 45 D CB 1.364 42.128 40.800 -0.059 0.000 1.032 45 D HN 0.824 nan 8.370 nan 0.000 0.506 46 A N 4.889 127.516 122.820 -0.322 0.000 1.903 46 A HA -0.223 4.097 4.320 0.001 0.000 0.219 46 A C 2.161 179.652 177.584 -0.154 0.000 1.191 46 A CA 1.263 53.217 52.037 -0.137 0.000 0.638 46 A CB -0.514 18.445 19.000 -0.068 0.000 0.823 46 A HN 0.739 nan 8.150 nan 0.000 0.451 47 I N -1.316 119.138 120.570 -0.192 0.000 2.086 47 I HA -0.211 3.959 4.170 0.001 0.000 0.233 47 I C 2.249 178.297 176.117 -0.115 0.000 1.060 47 I CA 1.041 62.256 61.300 -0.140 0.000 1.326 47 I CB -0.476 37.431 38.000 -0.156 0.000 1.067 47 I HN 0.215 nan 8.210 nan 0.000 0.398 48 L N 0.540 121.692 121.223 -0.118 0.000 2.129 48 L HA -0.202 4.138 4.340 0.001 0.000 0.212 48 L C 0.759 177.573 176.870 -0.093 0.000 1.087 48 L CA 1.444 56.237 54.840 -0.079 0.000 0.757 48 L CB -0.995 41.034 42.059 -0.051 0.000 0.896 48 L HN 0.336 nan 8.230 nan 0.000 0.434 49 E N -0.384 119.696 120.200 -0.200 0.000 2.298 49 E HA -0.236 4.115 4.350 0.001 0.000 0.235 49 E C 0.132 176.682 176.600 -0.084 0.000 1.167 49 E CA 0.528 56.826 56.400 -0.170 0.000 0.708 49 E CB -1.218 28.506 29.700 0.039 0.000 1.236 49 E HN 0.660 nan 8.360 nan 0.000 0.386 50 R N -0.955 119.388 120.500 -0.261 0.000 2.733 50 R HA 0.447 4.787 4.340 0.001 0.000 0.272 50 R C -1.024 175.259 176.300 -0.029 0.000 1.029 50 R CA -0.981 55.117 56.100 -0.004 0.000 0.888 50 R CB 0.676 30.987 30.300 0.019 0.000 1.251 50 R HN -0.110 nan 8.270 nan 0.000 0.464 51 N N 0.478 119.253 118.700 0.125 0.000 2.514 51 N HA 0.384 5.124 4.740 0.001 0.000 0.277 51 N C -0.419 175.128 175.510 0.062 0.000 1.126 51 N CA -0.186 52.943 53.050 0.130 0.000 0.978 51 N CB 1.881 40.458 38.487 0.150 0.000 1.106 51 N HN 0.490 nan 8.380 nan 0.000 0.461 52 V N -2.022 117.923 119.914 0.052 0.000 3.160 52 V HA 0.930 5.050 4.120 0.001 0.000 0.310 52 V C -0.641 175.452 176.094 -0.003 0.000 1.181 52 V CA -1.191 61.119 62.300 0.017 0.000 1.047 52 V CB 1.457 33.284 31.823 0.007 0.000 1.068 52 V HN 0.658 nan 8.190 nan 0.000 0.441 53 A N 1.905 124.713 122.820 -0.021 0.000 2.324 53 A HA 0.921 5.242 4.320 0.001 0.000 0.330 53 A C -0.614 176.945 177.584 -0.042 0.000 1.165 53 A CA -0.732 51.294 52.037 -0.018 0.000 0.813 53 A CB 0.770 19.763 19.000 -0.013 0.000 1.197 53 A HN 0.929 nan 8.150 nan 0.000 0.484 54 I N 2.019 122.593 120.570 0.008 0.000 2.439 54 I HA 0.307 4.477 4.170 0.001 0.000 0.285 54 I C -0.190 176.025 176.117 0.163 0.000 1.021 54 I CA -0.392 60.938 61.300 0.050 0.000 1.091 54 I CB 1.912 39.976 38.000 0.108 0.000 1.242 54 I HN 0.714 nan 8.210 nan 0.000 0.439 55 K N 7.504 127.929 120.400 0.041 0.000 2.293 55 K HA 0.322 4.643 4.320 0.001 0.000 0.267 55 K C -0.531 175.963 176.600 -0.176 0.000 1.010 55 K CA -0.670 55.610 56.287 -0.012 0.000 0.875 55 K CB 1.221 33.678 32.500 -0.072 0.000 1.106 55 K HN 0.477 nan 8.250 nan 0.000 0.450 56 K N 6.267 126.485 120.400 -0.305 0.000 2.250 56 K HA 0.111 4.431 4.320 0.001 0.000 0.280 56 K C -0.410 175.881 176.600 -0.515 0.000 1.098 56 K CA -0.719 55.113 56.287 -0.758 0.000 0.916 56 K CB 0.385 32.138 32.500 -1.245 0.000 1.209 56 K HN 0.494 nan 8.250 nan 0.000 0.461 57 L N 3.536 124.463 121.223 -0.493 0.000 2.615 57 L HA -0.097 4.244 4.340 0.001 0.000 0.284 57 L C 0.306 176.958 176.870 -0.364 0.000 1.237 57 L CA 0.893 55.503 54.840 -0.384 0.000 0.905 57 L CB 0.465 42.289 42.059 -0.391 0.000 1.149 57 L HN 0.640 nan 8.230 nan 0.000 0.499 58 S N 4.917 120.442 115.700 -0.292 0.000 2.416 58 S HA 0.424 4.894 4.470 0.001 0.000 0.287 58 S C 0.293 174.767 174.600 -0.210 0.000 1.139 58 S CA -0.914 57.148 58.200 -0.229 0.000 1.058 58 S CB 0.166 63.255 63.200 -0.185 0.000 0.967 58 S HN 0.571 nan 8.310 nan 0.000 0.495 59 R N 1.066 121.469 120.500 -0.160 0.000 3.092 59 R HA -0.128 4.212 4.340 0.001 0.000 0.245 59 R C -2.221 173.995 176.300 -0.140 0.000 0.881 59 R CA 0.298 56.349 56.100 -0.083 0.000 0.614 59 R CB -2.051 28.283 30.300 0.057 0.000 1.128 59 R HN 0.500 nan 8.270 nan 0.000 0.483 60 P HA -0.194 nan 4.420 nan 0.000 0.218 60 P C 0.479 177.254 177.300 -0.876 0.000 1.146 60 P CA 1.539 64.143 63.100 -0.826 0.000 0.820 60 P CB 0.069 30.944 31.700 -1.374 0.000 0.778 61 F N -2.059 117.867 119.950 -0.041 0.000 2.683 61 F HA 0.279 4.807 4.527 0.001 0.000 0.306 61 F C 2.164 177.931 175.800 -0.054 0.000 1.102 61 F CA -0.485 57.498 58.000 -0.029 0.000 1.244 61 F CB -0.699 38.281 39.000 -0.033 0.000 1.029 61 F HN -0.138 nan 8.300 nan 0.000 0.545 62 Q N 2.374 122.171 119.800 -0.005 0.000 2.248 62 Q HA -0.213 4.128 4.340 0.001 0.000 0.208 62 Q C -0.240 175.666 176.000 -0.156 0.000 0.984 62 Q CA 1.912 57.644 55.803 -0.119 0.000 0.875 62 Q CB -0.030 28.536 28.738 -0.286 0.000 0.910 62 Q HN 0.685 nan 8.270 nan 0.000 0.433 63 N N -3.513 115.084 118.700 -0.172 0.000 3.227 63 N HA 0.011 4.751 4.740 0.001 0.000 0.241 63 N C -0.485 175.014 175.510 -0.018 0.000 1.480 63 N CA -0.533 52.460 53.050 -0.096 0.000 0.886 63 N CB 0.281 38.661 38.487 -0.178 0.000 1.406 63 N HN -0.136 nan 8.380 nan 0.000 0.514 64 Q N -0.709 119.119 119.800 0.047 0.000 2.135 64 Q HA -0.131 4.210 4.340 0.001 0.000 0.204 64 Q C 0.806 176.786 176.000 -0.033 0.000 0.981 64 Q CA 2.503 58.365 55.803 0.097 0.000 0.856 64 Q CB -0.392 28.459 28.738 0.188 0.000 0.902 64 Q HN 0.756 nan 8.270 nan 0.000 0.425 65 T N -0.279 114.262 114.554 -0.021 0.000 2.708 65 T HA -0.159 4.192 4.350 0.001 0.000 0.266 65 T C 1.413 176.103 174.700 -0.016 0.000 1.037 65 T CA 1.211 63.296 62.100 -0.026 0.000 1.146 65 T CB -0.327 68.547 68.868 0.010 0.000 0.865 65 T HN 0.450 nan 8.240 nan 0.000 0.435 66 H N 0.839 119.810 119.070 -0.166 0.000 2.253 66 H HA -0.057 4.500 4.556 0.001 0.000 0.296 66 H C 2.744 177.890 175.328 -0.303 0.000 1.067 66 H CA 0.858 56.777 56.048 -0.216 0.000 1.245 66 H CB -0.337 29.304 29.762 -0.201 0.000 1.364 66 H HN 0.370 nan 8.280 nan 0.000 0.494 67 A N 1.912 124.641 122.820 -0.153 0.000 1.923 67 A HA -0.368 3.952 4.320 0.001 0.000 0.222 67 A C 2.248 179.473 177.584 -0.598 0.000 1.258 67 A CA 3.019 54.880 52.037 -0.294 0.000 0.670 67 A CB -0.792 18.156 19.000 -0.088 0.000 0.834 67 A HN 0.665 nan 8.150 nan 0.000 0.470 68 K N -0.953 118.912 120.400 -0.892 0.000 2.148 68 K HA -0.092 4.228 4.320 0.001 0.000 0.204 68 K C 1.999 178.315 176.600 -0.474 0.000 1.050 68 K CA 1.430 57.042 56.287 -1.125 0.000 0.942 68 K CB -0.247 31.704 32.500 -0.916 0.000 0.724 68 K HN 0.438 nan 8.250 nan 0.000 0.446 69 R N 0.425 120.738 120.500 -0.312 0.000 2.148 69 R HA 0.071 4.412 4.340 0.001 0.000 0.223 69 R C 2.428 178.610 176.300 -0.197 0.000 1.088 69 R CA 0.919 56.895 56.100 -0.207 0.000 0.985 69 R CB -0.233 29.955 30.300 -0.186 0.000 0.880 69 R HN 0.359 nan 8.270 nan 0.000 0.451 70 A N 0.376 123.056 122.820 -0.234 0.000 1.872 70 A HA -0.197 4.124 4.320 0.001 0.000 0.214 70 A C 1.889 179.391 177.584 -0.137 0.000 1.187 70 A CA 0.959 52.867 52.037 -0.215 0.000 0.614 70 A CB -0.684 18.138 19.000 -0.296 0.000 0.826 70 A HN 0.373 nan 8.150 nan 0.000 0.442 71 Y N 0.360 120.535 120.300 -0.208 0.000 2.097 71 Y HA -0.265 4.285 4.550 0.001 0.000 0.282 71 Y C 2.572 178.437 175.900 -0.058 0.000 1.152 71 Y CA 2.383 60.429 58.100 -0.089 0.000 1.136 71 Y CB -0.376 38.017 38.460 -0.112 0.000 0.975 71 Y HN 0.273 nan 8.280 nan 0.000 0.498 72 R N -0.056 120.407 120.500 -0.062 0.000 2.091 72 R HA -0.241 4.099 4.340 0.001 0.000 0.238 72 R C 2.275 178.510 176.300 -0.108 0.000 1.136 72 R CA 1.824 57.886 56.100 -0.064 0.000 0.959 72 R CB -0.324 29.963 30.300 -0.022 0.000 0.856 72 R HN 0.401 nan 8.270 nan 0.000 0.437 73 E N 0.117 120.259 120.200 -0.098 0.000 2.058 73 E HA -0.187 4.163 4.350 0.001 0.000 0.194 73 E C 1.629 178.189 176.600 -0.067 0.000 0.997 73 E CA 1.275 57.647 56.400 -0.046 0.000 0.801 73 E CB -0.167 29.484 29.700 -0.081 0.000 0.746 73 E HN 0.139 nan 8.360 nan 0.000 0.450 74 L N 0.191 121.325 121.223 -0.148 0.000 1.961 74 L HA -0.129 4.212 4.340 0.001 0.000 0.210 74 L C 2.604 179.375 176.870 -0.165 0.000 1.072 74 L CA 1.295 56.045 54.840 -0.149 0.000 0.749 74 L CB -1.537 40.409 42.059 -0.189 0.000 0.889 74 L HN 0.164 nan 8.230 nan 0.000 0.432 75 V N -0.032 119.715 119.914 -0.278 0.000 2.317 75 V HA -0.319 3.801 4.120 0.001 0.000 0.251 75 V C 2.664 178.676 176.094 -0.136 0.000 1.065 75 V CA 1.639 63.809 62.300 -0.217 0.000 1.049 75 V CB -0.480 31.193 31.823 -0.250 0.000 0.651 75 V HN 0.338 nan 8.190 nan 0.000 0.450 76 L N -1.679 119.461 121.223 -0.139 0.000 2.072 76 L HA -0.123 4.218 4.340 0.001 0.000 0.205 76 L C 2.613 179.386 176.870 -0.162 0.000 1.079 76 L CA 1.141 55.867 54.840 -0.190 0.000 0.752 76 L CB -0.417 41.490 42.059 -0.254 0.000 0.906 76 L HN 0.265 nan 8.230 nan 0.000 0.436 77 M N -0.173 119.404 119.600 -0.039 0.000 2.082 77 M HA -0.249 4.231 4.480 0.001 0.000 0.258 77 M C 2.292 178.592 176.300 -0.000 0.000 1.069 77 M CA 1.732 57.057 55.300 0.041 0.000 1.102 77 M CB -0.812 31.823 32.600 0.058 0.000 1.336 77 M HN 0.033 nan 8.290 nan 0.000 0.404 78 K N -0.496 119.887 120.400 -0.028 0.000 2.288 78 K HA -0.023 4.297 4.320 0.001 0.000 0.201 78 K C 1.748 178.337 176.600 -0.019 0.000 1.048 78 K CA 1.111 57.387 56.287 -0.019 0.000 0.956 78 K CB -0.214 32.270 32.500 -0.028 0.000 0.746 78 K HN 0.396 nan 8.250 nan 0.000 0.461 79 C N -0.604 118.671 119.300 -0.042 0.000 2.700 79 C HA 0.320 4.780 4.460 0.001 0.000 0.297 79 C C 0.126 175.105 174.990 -0.019 0.000 1.293 79 C CA -0.662 58.337 59.018 -0.032 0.000 1.756 79 C CB 0.160 27.871 27.740 -0.048 0.000 2.210 79 C HN 0.010 nan 8.230 nan 0.000 0.553 80 V N 3.714 123.598 119.914 -0.050 0.000 2.389 80 V HA 0.289 4.410 4.120 0.001 0.000 0.264 80 V C -0.941 175.221 176.094 0.114 0.000 1.049 80 V CA 0.331 62.636 62.300 0.009 0.000 0.932 80 V CB -0.011 31.715 31.823 -0.161 0.000 1.011 80 V HN 0.401 nan 8.190 nan 0.000 0.475 81 N N 3.333 122.157 118.700 0.206 0.000 2.524 81 N HA 0.567 5.307 4.740 0.001 0.000 0.261 81 N C -0.876 174.642 175.510 0.013 0.000 0.998 81 N CA -0.431 52.682 53.050 0.105 0.000 0.915 81 N CB 1.190 39.710 38.487 0.056 0.000 1.187 81 N HN 0.908 nan 8.380 nan 0.000 0.507 82 H N -0.727 118.249 119.070 -0.156 0.000 3.046 82 H HA 0.194 4.750 4.556 0.001 0.000 0.361 82 H C 0.555 175.794 175.328 -0.148 0.000 1.235 82 H CA -0.740 55.124 56.048 -0.307 0.000 1.146 82 H CB 1.512 30.922 29.762 -0.585 0.000 1.859 82 H HN 0.339 nan 8.280 nan 0.000 0.548 83 K N 1.834 122.045 120.400 -0.315 0.000 2.360 83 K HA -0.071 4.250 4.320 0.001 0.000 0.201 83 K C -0.238 176.383 176.600 0.035 0.000 1.046 83 K CA 1.849 58.062 56.287 -0.124 0.000 0.945 83 K CB -0.023 32.360 32.500 -0.196 0.000 0.750 83 K HN 0.548 nan 8.250 nan 0.000 0.464 84 N N 0.289 119.145 118.700 0.260 0.000 2.214 84 N HA 0.181 4.921 4.740 0.001 0.000 0.214 84 N C -0.950 174.611 175.510 0.085 0.000 1.132 84 N CA -0.312 52.809 53.050 0.119 0.000 0.856 84 N CB 0.648 39.165 38.487 0.049 0.000 1.020 84 N HN 0.052 nan 8.380 nan 0.000 0.509 85 I N 1.233 121.887 120.570 0.140 0.000 2.465 85 I HA 0.274 4.445 4.170 0.001 0.000 0.291 85 I C 0.051 176.262 176.117 0.157 0.000 1.014 85 I CA -1.182 60.234 61.300 0.193 0.000 1.093 85 I CB 1.412 39.557 38.000 0.243 0.000 1.267 85 I HN -0.060 nan 8.210 nan 0.000 0.431 86 I N 4.629 125.291 120.570 0.154 0.000 2.752 86 I HA 0.097 4.267 4.170 0.001 0.000 0.289 86 I C 1.018 177.199 176.117 0.107 0.000 1.197 86 I CA 0.539 61.894 61.300 0.091 0.000 1.432 86 I CB 0.453 38.476 38.000 0.039 0.000 1.359 86 I HN 0.671 nan 8.210 nan 0.000 0.571 87 G N 7.316 116.153 108.800 0.063 0.000 2.390 87 G HA2 0.410 4.371 3.960 0.001 0.000 0.270 87 G HA3 0.410 4.371 3.960 0.001 0.000 0.270 87 G C -0.844 174.084 174.900 0.047 0.000 1.211 87 G CA -0.640 44.493 45.100 0.054 0.000 0.842 87 G HN 0.690 nan 8.290 nan 0.000 0.519 88 L N 2.849 124.102 121.223 0.048 0.000 2.292 88 L HA 0.472 4.812 4.340 0.001 0.000 0.284 88 L C 0.540 177.432 176.870 0.036 0.000 1.065 88 L CA -0.259 54.604 54.840 0.038 0.000 0.806 88 L CB 1.009 43.090 42.059 0.037 0.000 1.175 88 L HN 0.525 nan 8.230 nan 0.000 0.431 89 L N 3.745 124.991 121.223 0.037 0.000 2.379 89 L HA 0.360 4.700 4.340 0.001 0.000 0.190 89 L C 0.823 177.740 176.870 0.078 0.000 1.111 89 L CA 0.168 55.041 54.840 0.055 0.000 0.820 89 L CB 0.009 42.106 42.059 0.063 0.000 1.046 89 L HN 0.790 nan 8.230 nan 0.000 0.485 90 N N -1.496 117.260 118.700 0.093 0.000 2.732 90 N HA 0.502 5.243 4.740 0.001 0.000 0.259 90 N C -1.961 173.606 175.510 0.095 0.000 1.402 90 N CA -0.444 52.688 53.050 0.138 0.000 0.829 90 N CB 3.264 41.909 38.487 0.263 0.000 1.495 90 N HN -0.152 nan 8.380 nan 0.000 0.511 91 V N 1.947 121.932 119.914 0.118 0.000 3.012 91 V HA 0.843 4.963 4.120 0.001 0.000 0.307 91 V C -1.791 174.394 176.094 0.151 0.000 1.166 91 V CA -0.336 61.973 62.300 0.015 0.000 0.974 91 V CB 1.509 33.331 31.823 -0.002 0.000 1.040 91 V HN 0.729 nan 8.190 nan 0.000 0.428 92 F N 2.021 122.075 119.950 0.173 0.000 2.773 92 F HA 0.868 5.395 4.527 0.001 0.000 0.314 92 F C -0.982 174.999 175.800 0.302 0.000 1.160 92 F CA -0.398 57.725 58.000 0.205 0.000 0.920 92 F CB 1.464 40.596 39.000 0.221 0.000 1.323 92 F HN 0.640 nan 8.300 nan 0.000 0.457 93 T N 1.364 116.342 114.554 0.707 0.000 2.912 93 T HA 0.564 4.915 4.350 0.001 0.000 0.299 93 T C -2.626 172.323 174.700 0.414 0.000 1.052 93 T CA -1.754 60.715 62.100 0.614 0.000 0.996 93 T CB 2.076 71.267 68.868 0.539 0.000 1.070 93 T HN 0.645 nan 8.240 nan 0.000 0.465 94 P HA 0.198 nan 4.420 nan 0.000 0.255 94 P C -0.233 176.904 177.300 -0.271 0.000 1.301 94 P CA -0.052 62.748 63.100 -0.500 0.000 0.817 94 P CB 0.340 31.843 31.700 -0.327 0.000 1.259 95 Q N 0.109 119.941 119.800 0.053 0.000 2.256 95 Q HA 0.245 4.585 4.340 0.001 0.000 0.257 95 Q C 1.017 177.095 176.000 0.130 0.000 0.936 95 Q CA -0.181 55.698 55.803 0.127 0.000 0.903 95 Q CB 1.436 30.369 28.738 0.326 0.000 1.263 95 Q HN -0.241 nan 8.270 nan 0.000 0.440 96 K N -0.017 120.433 120.400 0.084 0.000 2.211 96 K HA 0.037 4.358 4.320 0.001 0.000 0.203 96 K C 0.098 176.780 176.600 0.137 0.000 1.050 96 K CA 0.633 56.974 56.287 0.089 0.000 0.945 96 K CB 0.246 32.776 32.500 0.050 0.000 0.732 96 K HN 0.643 nan 8.250 nan 0.000 0.451 97 S N -1.564 114.211 115.700 0.125 0.000 2.588 97 S HA 0.236 4.706 4.470 0.001 0.000 0.269 97 S C 0.308 174.719 174.600 -0.315 0.000 1.157 97 S CA -0.945 57.247 58.200 -0.013 0.000 0.824 97 S CB 0.809 63.975 63.200 -0.057 0.000 1.126 97 S HN -0.059 nan 8.310 nan 0.000 0.464 98 L N 1.062 121.720 121.223 -0.942 0.000 2.197 98 L HA -0.055 4.285 4.340 0.001 0.000 0.215 98 L C 2.171 178.824 176.870 -0.361 0.000 1.095 98 L CA 2.634 56.835 54.840 -1.066 0.000 0.764 98 L CB -0.974 40.546 42.059 -0.897 0.000 0.897 98 L HN 0.996 nan 8.230 nan 0.000 0.436 99 E N -0.087 119.982 120.200 -0.219 0.000 2.008 99 E HA -0.252 4.099 4.350 0.001 0.000 0.191 99 E C 2.205 178.786 176.600 -0.032 0.000 0.986 99 E CA 1.588 57.925 56.400 -0.104 0.000 0.807 99 E CB -0.403 29.253 29.700 -0.073 0.000 0.766 99 E HN 0.587 nan 8.360 nan 0.000 0.450 100 E N -0.694 119.509 120.200 0.005 0.000 2.267 100 E HA -0.169 4.181 4.350 0.001 0.000 0.197 100 E C -0.135 176.568 176.600 0.171 0.000 0.998 100 E CA -0.171 56.268 56.400 0.066 0.000 0.830 100 E CB -0.232 29.508 29.700 0.066 0.000 0.751 100 E HN 0.159 nan 8.360 nan 0.000 0.491 101 F N 1.376 121.326 119.950 -0.000 0.000 2.568 101 F HA -0.199 4.328 4.527 0.001 0.000 0.394 101 F C 1.169 177.003 175.800 0.057 0.000 1.032 101 F CA 1.487 59.541 58.000 0.090 0.000 1.242 101 F CB 0.604 39.656 39.000 0.087 0.000 0.966 101 F HN 0.122 nan 8.300 nan 0.000 0.560 102 Q N 1.600 121.375 119.800 -0.042 0.000 2.038 102 Q HA 0.094 4.435 4.340 0.001 0.000 0.202 102 Q C -1.140 174.799 176.000 -0.102 0.000 0.690 102 Q CA -0.074 55.693 55.803 -0.061 0.000 0.834 102 Q CB 0.565 29.319 28.738 0.027 0.000 1.250 102 Q HN 0.622 nan 8.270 nan 0.000 0.430 103 D N 0.750 121.075 120.400 -0.124 0.000 2.671 103 D HA 0.476 5.117 4.640 0.001 0.000 0.232 103 D C -1.149 175.056 176.300 -0.158 0.000 1.114 103 D CA -0.416 53.467 54.000 -0.196 0.000 0.858 103 D CB 2.804 43.524 40.800 -0.134 0.000 1.544 103 D HN -0.018 nan 8.370 nan 0.000 0.471 104 V N 2.109 121.806 119.914 -0.362 0.000 2.525 104 V HA 0.310 4.430 4.120 0.001 0.000 0.299 104 V C -1.238 174.561 176.094 -0.493 0.000 1.034 104 V CA -0.738 61.424 62.300 -0.229 0.000 0.863 104 V CB 1.041 32.766 31.823 -0.163 0.000 0.999 104 V HN 0.402 nan 8.190 nan 0.000 0.423 105 Y N 4.547 124.594 120.300 -0.421 0.000 2.360 105 Y HA 0.677 5.227 4.550 0.001 0.000 0.337 105 Y C 0.241 175.789 175.900 -0.587 0.000 1.039 105 Y CA -0.814 56.907 58.100 -0.631 0.000 1.109 105 Y CB 1.643 39.447 38.460 -1.093 0.000 1.201 105 Y HN 0.429 nan 8.280 nan 0.000 0.458 106 I N 3.619 124.039 120.570 -0.251 0.000 2.441 106 I HA 0.499 4.670 4.170 0.001 0.000 0.295 106 I C -0.955 175.077 176.117 -0.142 0.000 0.994 106 I CA -1.154 60.039 61.300 -0.177 0.000 1.144 106 I CB 1.790 39.716 38.000 -0.123 0.000 1.314 106 I HN 0.224 nan 8.210 nan 0.000 0.445 107 V N 6.737 126.591 119.914 -0.101 0.000 2.448 107 V HA 0.568 4.688 4.120 0.001 0.000 0.295 107 V C 0.032 176.106 176.094 -0.034 0.000 1.025 107 V CA -0.500 61.746 62.300 -0.089 0.000 0.859 107 V CB 1.594 33.369 31.823 -0.080 0.000 0.988 107 V HN 0.743 nan 8.190 nan 0.000 0.431 108 M N 2.261 121.841 119.600 -0.032 0.000 2.664 108 M HA 0.694 5.174 4.480 0.001 0.000 0.279 108 M C -0.557 175.741 176.300 -0.003 0.000 1.275 108 M CA -0.924 54.372 55.300 -0.007 0.000 0.829 108 M CB 2.242 34.838 32.600 -0.007 0.000 1.727 108 M HN 0.692 nan 8.290 nan 0.000 0.459 109 E N 1.239 121.444 120.200 0.008 0.000 2.442 109 E HA 0.315 4.665 4.350 0.001 0.000 0.262 109 E C -1.195 175.407 176.600 0.003 0.000 1.004 109 E CA -0.625 55.781 56.400 0.010 0.000 0.928 109 E CB 0.775 30.483 29.700 0.013 0.000 0.937 109 E HN 0.535 nan 8.360 nan 0.000 0.446 110 L N 3.218 124.447 121.223 0.009 0.000 2.357 110 L HA 0.360 4.701 4.340 0.001 0.000 0.273 110 L C -0.496 176.377 176.870 0.005 0.000 1.080 110 L CA -0.280 54.565 54.840 0.007 0.000 0.803 110 L CB 1.273 43.343 42.059 0.020 0.000 1.174 110 L HN 0.735 nan 8.230 nan 0.000 0.443 111 M N 1.691 121.289 119.600 -0.003 0.000 2.792 111 M HA 0.356 4.836 4.480 0.001 0.000 0.290 111 M C 0.181 176.477 176.300 -0.006 0.000 1.155 111 M CA -0.531 54.765 55.300 -0.008 0.000 0.781 111 M CB 1.010 33.598 32.600 -0.019 0.000 1.741 111 M HN 0.474 nan 8.290 nan 0.000 0.473 112 D N 0.035 120.429 120.400 -0.010 0.000 2.323 112 D HA 0.430 5.070 4.640 0.001 0.000 0.218 112 D C 0.075 176.367 176.300 -0.013 0.000 0.973 112 D CA 0.681 54.676 54.000 -0.008 0.000 0.890 112 D CB 0.763 41.559 40.800 -0.006 0.000 1.011 112 D HN 0.550 nan 8.370 nan 0.000 0.499 113 A N -0.260 122.547 122.820 -0.021 0.000 2.566 113 A HA 0.451 4.771 4.320 0.001 0.000 0.290 113 A C -1.135 176.428 177.584 -0.034 0.000 1.071 113 A CA -0.777 51.245 52.037 -0.024 0.000 0.658 113 A CB 0.446 19.435 19.000 -0.019 0.000 1.285 113 A HN -0.003 nan 8.150 nan 0.000 0.427 114 N N -0.504 118.175 118.700 -0.035 0.000 2.347 114 N HA 0.378 5.118 4.740 0.001 0.000 0.253 114 N C 0.796 176.278 175.510 -0.046 0.000 1.274 114 N CA -0.619 52.403 53.050 -0.047 0.000 0.941 114 N CB 0.552 39.014 38.487 -0.041 0.000 1.200 114 N HN 0.538 nan 8.380 nan 0.000 0.514 115 L N 0.477 121.664 121.223 -0.060 0.000 2.478 115 L HA -0.061 4.280 4.340 0.001 0.000 0.223 115 L C 1.432 178.282 176.870 -0.034 0.000 1.140 115 L CA 0.423 55.230 54.840 -0.055 0.000 0.842 115 L CB -0.228 41.782 42.059 -0.082 0.000 0.953 115 L HN 0.788 nan 8.230 nan 0.000 0.452 116 C N -0.734 118.549 119.300 -0.029 0.000 2.422 116 C HA -0.186 4.275 4.460 0.001 0.000 0.279 116 C C 2.674 177.663 174.990 -0.001 0.000 1.305 116 C CA 0.652 59.666 59.018 -0.007 0.000 1.757 116 C CB -0.665 27.074 27.740 -0.002 0.000 1.962 116 C HN 0.551 nan 8.230 nan 0.000 0.499 117 Q N 0.829 120.624 119.800 -0.009 0.000 2.083 117 Q HA -0.071 4.270 4.340 0.001 0.000 0.198 117 Q C 2.089 178.089 176.000 -0.000 0.000 0.969 117 Q CA 1.520 57.319 55.803 -0.007 0.000 0.838 117 Q CB -0.182 28.549 28.738 -0.012 0.000 0.900 117 Q HN 0.456 nan 8.270 nan 0.000 0.436 118 V N 0.552 120.465 119.914 -0.000 0.000 2.626 118 V HA -0.197 3.924 4.120 0.001 0.000 0.252 118 V C 2.023 178.143 176.094 0.042 0.000 1.067 118 V CA 1.383 63.690 62.300 0.012 0.000 1.081 118 V CB -0.441 31.382 31.823 -0.000 0.000 0.686 118 V HN 0.424 nan 8.190 nan 0.000 0.468 119 I N -0.201 120.395 120.570 0.043 0.000 2.614 119 I HA -0.159 4.011 4.170 0.001 0.000 0.258 119 I C 2.062 178.271 176.117 0.152 0.000 1.189 119 I CA 0.872 62.231 61.300 0.098 0.000 1.462 119 I CB -0.197 37.836 38.000 0.055 0.000 1.092 119 I HN 0.334 nan 8.210 nan 0.000 0.442 120 Q N 0.492 120.322 119.800 0.049 0.000 2.360 120 Q HA 0.209 4.549 4.340 0.001 0.000 0.202 120 Q C 0.397 176.360 176.000 -0.062 0.000 0.915 120 Q CA 0.365 56.159 55.803 -0.015 0.000 0.943 120 Q CB 0.237 28.963 28.738 -0.022 0.000 1.064 120 Q HN 0.550 nan 8.270 nan 0.000 0.511 121 M N -1.441 118.147 119.600 -0.019 0.000 2.819 121 M HA 0.540 5.021 4.480 0.001 0.000 0.300 121 M C -0.320 175.980 176.300 0.000 0.000 1.237 121 M CA -0.884 54.396 55.300 -0.034 0.000 0.813 121 M CB 1.627 34.224 32.600 -0.006 0.000 1.755 121 M HN -0.311 nan 8.290 nan 0.000 0.484 122 E N 1.879 122.075 120.200 -0.006 0.000 2.151 122 E HA 0.594 4.944 4.350 0.001 0.000 0.275 122 E C -1.330 175.300 176.600 0.049 0.000 0.936 122 E CA -0.405 56.017 56.400 0.036 0.000 0.777 122 E CB 2.376 32.074 29.700 -0.004 0.000 1.108 122 E HN 0.561 nan 8.360 nan 0.000 0.401 123 L N 2.626 123.892 121.223 0.072 0.000 2.334 123 L HA 0.365 4.705 4.340 0.001 0.000 0.270 123 L C 0.497 177.392 176.870 0.043 0.000 1.018 123 L CA -0.989 53.889 54.840 0.063 0.000 0.811 123 L CB 1.173 43.282 42.059 0.083 0.000 1.271 123 L HN 0.480 nan 8.230 nan 0.000 0.443 124 D N -1.089 119.347 120.400 0.059 0.000 2.277 124 D HA 0.126 4.766 4.640 0.001 0.000 0.250 124 D C 0.666 177.042 176.300 0.127 0.000 1.032 124 D CA -0.632 53.400 54.000 0.053 0.000 0.947 124 D CB 1.215 42.068 40.800 0.089 0.000 1.159 124 D HN 0.473 nan 8.370 nan 0.000 0.460 125 H N 0.618 119.840 119.070 0.253 0.000 2.394 125 H HA -0.166 4.390 4.556 0.001 0.000 0.297 125 H C 1.472 176.935 175.328 0.226 0.000 1.113 125 H CA 1.771 57.987 56.048 0.281 0.000 1.277 125 H CB 0.073 29.999 29.762 0.273 0.000 1.370 125 H HN 0.600 nan 8.280 nan 0.000 0.506 126 E N 0.534 120.959 120.200 0.376 0.000 2.023 126 E HA -0.144 4.206 4.350 0.001 0.000 0.196 126 E C 2.553 179.312 176.600 0.265 0.000 1.003 126 E CA 1.182 57.816 56.400 0.389 0.000 0.809 126 E CB 0.035 29.932 29.700 0.328 0.000 0.755 126 E HN 0.356 nan 8.360 nan 0.000 0.449 127 R N -0.250 120.352 120.500 0.171 0.000 2.092 127 R HA -0.090 4.251 4.340 0.001 0.000 0.231 127 R C 2.475 178.852 176.300 0.128 0.000 1.119 127 R CA 1.395 57.563 56.100 0.113 0.000 0.970 127 R CB -0.315 30.035 30.300 0.084 0.000 0.864 127 R HN 0.294 nan 8.270 nan 0.000 0.440 128 M N 0.250 119.959 119.600 0.181 0.000 2.067 128 M HA -0.191 4.289 4.480 0.001 0.000 0.260 128 M C 2.405 178.854 176.300 0.248 0.000 1.069 128 M CA 1.816 57.243 55.300 0.212 0.000 1.117 128 M CB -0.101 32.679 32.600 0.300 0.000 1.334 128 M HN 0.078 nan 8.290 nan 0.000 0.407 129 S N -0.647 115.210 115.700 0.263 0.000 2.353 129 S HA -0.230 4.240 4.470 0.001 0.000 0.222 129 S C 1.887 176.667 174.600 0.300 0.000 1.035 129 S CA 1.584 59.923 58.200 0.232 0.000 1.025 129 S CB -0.681 62.565 63.200 0.076 0.000 0.902 129 S HN 0.679 nan 8.310 nan 0.000 0.440 130 Y N 1.913 122.148 120.300 -0.109 0.000 2.165 130 Y HA -0.048 4.503 4.550 0.001 0.000 0.286 130 Y C 1.997 177.798 175.900 -0.165 0.000 1.155 130 Y CA 1.452 59.191 58.100 -0.602 0.000 1.164 130 Y CB -0.687 37.150 38.460 -1.038 0.000 0.978 130 Y HN 0.271 nan 8.280 nan 0.000 0.513 131 L N -1.244 119.885 121.223 -0.156 0.000 2.046 131 L HA -0.263 4.078 4.340 0.001 0.000 0.208 131 L C 2.310 179.111 176.870 -0.115 0.000 1.077 131 L CA 0.809 55.537 54.840 -0.187 0.000 0.747 131 L CB -0.651 41.364 42.059 -0.073 0.000 0.896 131 L HN 0.232 nan 8.230 nan 0.000 0.432 132 L N -1.038 120.198 121.223 0.021 0.000 2.046 132 L HA -0.258 4.083 4.340 0.001 0.000 0.208 132 L C 2.376 179.289 176.870 0.071 0.000 1.077 132 L CA 1.775 56.655 54.840 0.067 0.000 0.747 132 L CB -1.211 40.957 42.059 0.182 0.000 0.896 132 L HN 0.272 nan 8.230 nan 0.000 0.432 133 Y N 0.078 120.386 120.300 0.013 0.000 2.293 133 Y HA -0.227 4.323 4.550 0.001 0.000 0.291 133 Y C 2.539 178.404 175.900 -0.057 0.000 1.137 133 Y CA 1.589 59.723 58.100 0.058 0.000 1.202 133 Y CB -0.098 38.497 38.460 0.225 0.000 0.990 133 Y HN 0.300 nan 8.280 nan 0.000 0.537 134 Q N -0.246 119.341 119.800 -0.354 0.000 2.049 134 Q HA -0.189 4.151 4.340 0.001 0.000 0.198 134 Q C 2.485 178.292 176.000 -0.321 0.000 0.971 134 Q CA 1.738 57.271 55.803 -0.451 0.000 0.833 134 Q CB -0.215 28.254 28.738 -0.448 0.000 0.896 134 Q HN 0.598 nan 8.270 nan 0.000 0.434 135 M N 0.661 120.121 119.600 -0.233 0.000 2.073 135 M HA -0.246 4.234 4.480 0.001 0.000 0.258 135 M C 1.931 178.119 176.300 -0.187 0.000 1.070 135 M CA 1.599 56.790 55.300 -0.181 0.000 1.103 135 M CB -0.089 32.429 32.600 -0.137 0.000 1.321 135 M HN 0.239 nan 8.290 nan 0.000 0.405 136 L N -0.540 120.581 121.223 -0.169 0.000 2.042 136 L HA -0.314 4.026 4.340 0.001 0.000 0.210 136 L C 2.607 179.350 176.870 -0.212 0.000 1.076 136 L CA 1.506 56.259 54.840 -0.145 0.000 0.749 136 L CB -0.923 41.105 42.059 -0.051 0.000 0.893 136 L HN 0.529 nan 8.230 nan 0.000 0.432 137 C N 0.011 119.117 119.300 -0.323 0.000 2.413 137 C HA -0.143 4.318 4.460 0.001 0.000 0.276 137 C C 2.868 177.623 174.990 -0.391 0.000 1.248 137 C CA 1.038 59.861 59.018 -0.324 0.000 1.742 137 C CB -1.561 25.961 27.740 -0.365 0.000 2.017 137 C HN 0.723 nan 8.230 nan 0.000 0.481 138 G N -0.196 108.394 108.800 -0.350 0.000 2.448 138 G HA2 -0.093 3.867 3.960 0.001 0.000 0.218 138 G HA3 -0.093 3.867 3.960 0.001 0.000 0.218 138 G C 1.463 176.239 174.900 -0.207 0.000 1.135 138 G CA 0.502 45.401 45.100 -0.334 0.000 0.784 138 G HN 0.545 nan 8.290 nan 0.000 0.543 139 I N 0.280 120.717 120.570 -0.221 0.000 2.333 139 I HA -0.038 4.132 4.170 0.001 0.000 0.246 139 I C 2.590 178.466 176.117 -0.402 0.000 1.106 139 I CA 1.213 62.343 61.300 -0.283 0.000 1.411 139 I CB 0.022 37.839 38.000 -0.305 0.000 1.082 139 I HN 0.094 nan 8.210 nan 0.000 0.420 140 K N 0.699 120.932 120.400 -0.278 0.000 2.147 140 K HA -0.275 4.045 4.320 0.001 0.000 0.205 140 K C 2.119 178.684 176.600 -0.059 0.000 1.049 140 K CA 1.737 57.935 56.287 -0.149 0.000 0.936 140 K CB -0.432 32.032 32.500 -0.061 0.000 0.722 140 K HN 0.332 nan 8.250 nan 0.000 0.446 141 H N -0.517 118.412 119.070 -0.235 0.000 2.389 141 H HA -0.002 4.554 4.556 0.001 0.000 0.299 141 H C 1.410 176.680 175.328 -0.098 0.000 1.081 141 H CA 1.741 57.673 56.048 -0.193 0.000 1.345 141 H CB -0.095 29.407 29.762 -0.433 0.000 1.393 141 H HN 0.154 nan 8.280 nan 0.000 0.520 142 L N 0.027 121.155 121.223 -0.157 0.000 2.044 142 L HA -0.121 4.219 4.340 0.001 0.000 0.205 142 L C 2.289 179.176 176.870 0.028 0.000 1.075 142 L CA 1.883 56.648 54.840 -0.125 0.000 0.747 142 L CB -1.167 40.887 42.059 -0.007 0.000 0.903 142 L HN 0.492 nan 8.230 nan 0.000 0.435 143 H N -1.512 117.538 119.070 -0.034 0.000 2.422 143 H HA -0.124 4.432 4.556 0.001 0.000 0.298 143 H C 2.146 177.462 175.328 -0.019 0.000 1.098 143 H CA 1.006 57.053 56.048 -0.001 0.000 1.315 143 H CB 0.103 29.884 29.762 0.032 0.000 1.382 143 H HN 0.413 nan 8.280 nan 0.000 0.523 144 S N 0.242 115.990 115.700 0.080 0.000 2.595 144 S HA 0.047 4.517 4.470 0.001 0.000 0.235 144 S C 1.580 176.170 174.600 -0.017 0.000 0.974 144 S CA 0.537 58.755 58.200 0.030 0.000 0.942 144 S CB 0.163 63.376 63.200 0.022 0.000 0.766 144 S HN 0.428 nan 8.310 nan 0.000 0.536 145 A N -0.519 122.279 122.820 -0.037 0.000 2.585 145 A HA 0.687 5.008 4.320 0.001 0.000 0.266 145 A C 1.352 178.927 177.584 -0.016 0.000 1.178 145 A CA 0.196 52.204 52.037 -0.047 0.000 0.966 145 A CB -0.268 18.669 19.000 -0.105 0.000 1.170 145 A HN 1.456 nan 8.150 nan 0.000 0.558 146 G N -0.045 108.760 108.800 0.009 0.000 2.143 146 G HA2 -0.179 3.781 3.960 0.001 0.000 0.249 146 G HA3 -0.179 3.781 3.960 0.001 0.000 0.249 146 G C -0.060 174.853 174.900 0.020 0.000 0.981 146 G CA 0.252 45.357 45.100 0.008 0.000 0.665 146 G HN 0.388 nan 8.290 nan 0.000 0.528 147 I N 1.312 121.908 120.570 0.042 0.000 2.365 147 I HA 0.463 4.633 4.170 0.001 0.000 0.291 147 I C 0.855 177.077 176.117 0.175 0.000 1.004 147 I CA -1.042 60.297 61.300 0.066 0.000 1.311 147 I CB 1.014 39.015 38.000 0.001 0.000 1.401 147 I HN 0.029 nan 8.210 nan 0.000 0.491 148 I N 5.204 125.868 120.570 0.157 0.000 2.404 148 I HA 0.205 4.376 4.170 0.001 0.000 0.293 148 I C 1.429 177.668 176.117 0.204 0.000 0.992 148 I CA -0.693 60.738 61.300 0.219 0.000 1.149 148 I CB 1.938 40.041 38.000 0.172 0.000 1.315 148 I HN 0.588 nan 8.210 nan 0.000 0.446 149 H N 6.915 126.104 119.070 0.198 0.000 2.326 149 H HA -0.017 4.540 4.556 0.001 0.000 0.301 149 H C 1.059 176.432 175.328 0.075 0.000 1.081 149 H CA 1.861 58.004 56.048 0.159 0.000 1.334 149 H CB 0.460 30.309 29.762 0.146 0.000 1.385 149 H HN 0.601 nan 8.280 nan 0.000 0.504 150 R N -0.671 119.950 120.500 0.201 0.000 3.953 150 R HA -0.199 4.142 4.340 0.001 0.000 0.448 150 R C -0.225 176.147 176.300 0.121 0.000 1.016 150 R CA 1.378 57.518 56.100 0.066 0.000 1.398 150 R CB -1.448 28.791 30.300 -0.101 0.000 2.021 150 R HN 0.365 nan 8.270 nan 0.000 0.538 151 D N 0.305 120.904 120.400 0.331 0.000 2.760 151 D HA 0.234 4.875 4.640 0.001 0.000 0.314 151 D C -0.360 176.039 176.300 0.166 0.000 1.464 151 D CA -0.154 53.967 54.000 0.201 0.000 0.797 151 D CB 0.313 41.167 40.800 0.089 0.000 1.149 151 D HN 0.101 nan 8.370 nan 0.000 0.455 152 L N 1.895 123.152 121.223 0.057 0.000 2.462 152 L HA 0.245 4.585 4.340 0.001 0.000 0.272 152 L C 0.444 177.168 176.870 -0.243 0.000 1.166 152 L CA 0.509 55.219 54.840 -0.216 0.000 0.880 152 L CB 0.310 42.240 42.059 -0.216 0.000 1.142 152 L HN 0.098 nan 8.230 nan 0.000 0.473 153 K N 2.124 122.309 120.400 -0.359 0.000 2.625 153 K HA 0.354 4.674 4.320 0.001 0.000 0.284 153 K C -2.826 173.523 176.600 -0.417 0.000 0.984 153 K CA -1.513 54.391 56.287 -0.639 0.000 0.865 153 K CB 1.169 33.306 32.500 -0.604 0.000 1.468 153 K HN -0.081 nan 8.250 nan 0.000 0.407 154 P HA -0.340 nan 4.420 nan 0.000 0.219 154 P C 1.196 178.408 177.300 -0.146 0.000 1.158 154 P CA 2.492 65.469 63.100 -0.203 0.000 0.895 154 P CB 0.004 31.633 31.700 -0.119 0.000 0.792 155 S N -2.593 113.032 115.700 -0.125 0.000 2.515 155 S HA -0.036 4.435 4.470 0.001 0.000 0.231 155 S C 1.603 176.138 174.600 -0.107 0.000 0.987 155 S CA 0.729 58.876 58.200 -0.088 0.000 0.936 155 S CB -0.919 62.250 63.200 -0.052 0.000 0.766 155 S HN 0.097 nan 8.310 nan 0.000 0.528 156 N N 0.993 119.606 118.700 -0.144 0.000 2.336 156 N HA 0.243 4.983 4.740 0.001 0.000 0.189 156 N C -0.547 174.858 175.510 -0.175 0.000 1.113 156 N CA 0.234 53.191 53.050 -0.156 0.000 0.858 156 N CB 0.178 38.566 38.487 -0.165 0.000 0.970 156 N HN 0.400 nan 8.380 nan 0.000 0.471 157 I N 1.654 122.128 120.570 -0.158 0.000 2.378 157 I HA 0.285 4.455 4.170 0.001 0.000 0.291 157 I C 0.175 176.227 176.117 -0.108 0.000 0.992 157 I CA -1.209 60.004 61.300 -0.145 0.000 1.154 157 I CB 1.206 39.115 38.000 -0.152 0.000 1.315 157 I HN -0.316 nan 8.210 nan 0.000 0.448 158 V N 5.397 125.254 119.914 -0.094 0.000 2.628 158 V HA 0.913 5.033 4.120 0.001 0.000 0.306 158 V C -0.121 175.934 176.094 -0.065 0.000 1.045 158 V CA -0.720 61.538 62.300 -0.071 0.000 0.905 158 V CB 1.636 33.424 31.823 -0.060 0.000 0.997 158 V HN 0.556 nan 8.190 nan 0.000 0.436 159 V N 0.627 120.510 119.914 -0.053 0.000 3.158 159 V HA 0.792 4.912 4.120 0.001 0.000 0.315 159 V C -0.449 175.626 176.094 -0.032 0.000 1.148 159 V CA -0.877 61.394 62.300 -0.049 0.000 1.042 159 V CB 1.944 33.739 31.823 -0.047 0.000 1.101 159 V HN 1.129 nan 8.190 nan 0.000 0.448 160 K N -0.334 120.051 120.400 -0.025 0.000 2.444 160 K HA 0.547 4.867 4.320 0.001 0.000 0.252 160 K C 0.779 177.375 176.600 -0.006 0.000 0.993 160 K CA -0.411 55.869 56.287 -0.012 0.000 0.847 160 K CB 2.411 34.906 32.500 -0.009 0.000 1.340 160 K HN 0.734 nan 8.250 nan 0.000 0.446 161 S N 0.928 116.628 115.700 -0.001 0.000 2.447 161 S HA -0.128 4.342 4.470 0.001 0.000 0.233 161 S C 0.704 175.309 174.600 0.008 0.000 1.006 161 S CA 1.490 59.692 58.200 0.003 0.000 0.957 161 S CB -0.236 62.966 63.200 0.003 0.000 0.773 161 S HN 0.658 nan 8.310 nan 0.000 0.507 162 D N -0.070 120.336 120.400 0.011 0.000 2.338 162 D HA 0.049 4.690 4.640 0.001 0.000 0.239 162 D C 0.687 177.009 176.300 0.036 0.000 1.095 162 D CA -0.047 53.965 54.000 0.019 0.000 0.888 162 D CB -1.135 39.676 40.800 0.019 0.000 0.899 162 D HN 0.265 nan 8.370 nan 0.000 0.525 163 C N 0.513 119.829 119.300 0.027 0.000 4.456 163 C HA -0.175 4.286 4.460 0.001 0.000 0.288 163 C C 0.607 175.611 174.990 0.023 0.000 1.374 163 C CA 0.976 60.017 59.018 0.037 0.000 1.956 163 C CB -2.915 24.871 27.740 0.077 0.000 1.255 163 C HN 0.702 nan 8.230 nan 0.000 0.788 164 T N -0.575 113.976 114.554 -0.007 0.000 2.934 164 T HA 0.660 5.010 4.350 0.001 0.000 0.283 164 T C -0.484 174.159 174.700 -0.096 0.000 1.005 164 T CA -0.241 61.824 62.100 -0.058 0.000 1.041 164 T CB 2.115 70.972 68.868 -0.018 0.000 1.042 164 T HN 1.396 nan 8.240 nan 0.000 0.505 165 L N 0.380 121.519 121.223 -0.140 0.000 2.409 165 L HA 0.804 5.144 4.340 0.001 0.000 0.262 165 L C -1.469 175.340 176.870 -0.101 0.000 0.992 165 L CA -0.927 53.839 54.840 -0.124 0.000 0.817 165 L CB 2.000 43.961 42.059 -0.162 0.000 1.350 165 L HN 0.779 nan 8.230 nan 0.000 0.411 166 K N 4.972 125.325 120.400 -0.079 0.000 2.468 166 K HA 0.552 4.872 4.320 0.001 0.000 0.252 166 K C -1.186 175.374 176.600 -0.067 0.000 0.932 166 K CA -0.832 55.425 56.287 -0.051 0.000 0.794 166 K CB 2.386 34.875 32.500 -0.019 0.000 1.241 166 K HN 0.388 nan 8.250 nan 0.000 0.428 167 I N 3.938 124.478 120.570 -0.049 0.000 2.662 167 I HA 0.278 4.449 4.170 0.001 0.000 0.291 167 I C 0.145 176.195 176.117 -0.112 0.000 1.046 167 I CA -0.465 60.777 61.300 -0.096 0.000 1.361 167 I CB 0.439 38.406 38.000 -0.054 0.000 1.429 167 I HN 0.524 nan 8.210 nan 0.000 0.558 168 L N 2.744 123.817 121.223 -0.251 0.000 2.389 168 L HA 0.621 4.962 4.340 0.001 0.000 0.249 168 L C -0.611 175.908 176.870 -0.584 0.000 1.083 168 L CA -0.620 53.982 54.840 -0.397 0.000 0.876 168 L CB 1.496 43.429 42.059 -0.210 0.000 1.489 168 L HN 0.785 nan 8.230 nan 0.000 0.412 169 D N 0.778 120.798 120.400 -0.633 0.000 4.353 169 D HA -0.222 4.418 4.640 0.001 0.000 0.242 169 D C -0.772 175.131 176.300 -0.662 0.000 1.063 169 D CA 0.706 54.411 54.000 -0.491 0.000 1.224 169 D CB -0.578 40.076 40.800 -0.244 0.000 0.831 169 D HN 0.593 nan 8.370 nan 0.000 0.405 170 F N 0.913 120.787 119.950 -0.126 0.000 2.684 170 F HA 0.292 4.820 4.527 0.001 0.000 0.298 170 F C 2.255 177.924 175.800 -0.218 0.000 1.120 170 F CA -0.069 57.794 58.000 -0.230 0.000 1.332 170 F CB 0.700 39.611 39.000 -0.149 0.000 0.986 170 F HN 0.365 nan 8.300 nan 0.000 0.524 171 G N 0.322 109.055 108.800 -0.111 0.000 2.475 171 G HA2 -0.215 3.746 3.960 0.001 0.000 0.220 171 G HA3 -0.215 3.746 3.960 0.001 0.000 0.220 171 G C 1.348 176.178 174.900 -0.117 0.000 1.125 171 G CA 0.883 45.911 45.100 -0.120 0.000 0.755 171 G HN 0.244 nan 8.290 nan 0.000 0.565 172 L N 0.671 121.811 121.223 -0.138 0.000 2.640 172 L HA 0.507 4.847 4.340 0.001 0.000 0.230 172 L C 1.556 178.368 176.870 -0.096 0.000 1.123 172 L CA -0.906 53.864 54.840 -0.118 0.000 0.900 172 L CB -0.130 41.854 42.059 -0.126 0.000 1.146 172 L HN 0.185 nan 8.230 nan 0.000 0.484 173 A N 1.384 124.153 122.820 -0.086 0.000 2.492 173 A HA 0.520 4.840 4.320 0.001 0.000 0.254 173 A C 0.573 178.163 177.584 0.009 0.000 1.091 173 A CA 0.019 52.036 52.037 -0.034 0.000 0.768 173 A CB -0.105 18.901 19.000 0.010 0.000 1.028 173 A HN 0.484 nan 8.150 nan 0.000 0.498 174 R N 0.714 121.243 120.500 0.048 0.000 2.741 174 R HA 0.586 4.927 4.340 0.001 0.000 0.274 174 R C -0.390 175.979 176.300 0.115 0.000 1.029 174 R CA -0.347 55.801 56.100 0.079 0.000 0.880 174 R CB 0.398 30.755 30.300 0.096 0.000 1.264 174 R HN 0.495 nan 8.270 nan 0.000 0.465 175 T N -0.188 114.425 114.554 0.098 0.000 2.813 175 T HA 0.490 4.840 4.350 0.001 0.000 0.297 175 T C 0.490 175.244 174.700 0.090 0.000 1.036 175 T CA 0.294 62.440 62.100 0.076 0.000 1.044 175 T CB 0.477 69.370 68.868 0.041 0.000 0.993 175 T HN 0.692 nan 8.240 nan 0.000 0.535 176 A N 1.182 124.005 122.820 0.004 0.000 2.507 176 A HA 0.609 4.929 4.320 0.001 0.000 0.235 176 A C 1.002 178.408 177.584 -0.296 0.000 1.070 176 A CA 0.440 52.365 52.037 -0.186 0.000 0.768 176 A CB -0.651 18.243 19.000 -0.176 0.000 1.011 176 A HN 1.463 nan 8.150 nan 0.000 0.502 177 G N -0.977 107.420 108.800 -0.672 0.000 2.498 177 G HA2 0.451 4.411 3.960 0.001 0.000 0.181 177 G HA3 0.451 4.411 3.960 0.001 0.000 0.181 177 G C 0.000 174.653 174.900 -0.413 0.000 1.169 177 G CA 0.307 45.174 45.100 -0.388 0.000 0.992 177 G HN 1.397 nan 8.290 nan 0.000 0.490 178 T N -0.367 114.134 114.554 -0.088 0.000 2.900 178 T HA 0.420 4.770 4.350 0.001 0.000 0.307 178 T C 1.764 176.629 174.700 0.274 0.000 1.065 178 T CA 1.180 63.321 62.100 0.067 0.000 1.105 178 T CB 0.929 69.888 68.868 0.150 0.000 0.979 178 T HN 1.641 nan 8.240 nan 0.000 0.544 179 S N 3.804 119.688 115.700 0.307 0.000 2.524 179 S HA 0.120 4.591 4.470 0.001 0.000 0.216 179 S C 0.580 175.315 174.600 0.226 0.000 0.987 179 S CA -0.625 57.801 58.200 0.377 0.000 0.909 179 S CB -0.596 62.787 63.200 0.305 0.000 0.781 179 S HN 0.727 nan 8.310 nan 0.000 0.521 180 F N 4.578 124.589 119.950 0.102 0.000 2.546 180 F HA 0.340 4.867 4.527 0.001 0.000 0.388 180 F C -0.080 175.758 175.800 0.063 0.000 1.051 180 F CA -0.365 57.669 58.000 0.057 0.000 1.130 180 F CB 0.134 39.153 39.000 0.031 0.000 1.044 180 F HN 0.282 nan 8.300 nan 0.000 0.553 181 M N 6.298 125.521 119.600 -0.629 0.000 2.457 181 M HA 0.516 4.996 4.480 0.001 0.000 0.300 181 M C -1.194 174.725 176.300 -0.635 0.000 1.141 181 M CA -1.144 53.833 55.300 -0.539 0.000 0.901 181 M CB 1.895 34.363 32.600 -0.220 0.000 1.687 181 M HN 0.526 nan 8.290 nan 0.000 0.449 182 M N 2.476 121.780 119.600 -0.492 0.000 2.232 182 M HA 0.186 4.666 4.480 0.001 0.000 0.321 182 M C 0.073 176.269 176.300 -0.172 0.000 1.101 182 M CA 1.340 56.457 55.300 -0.305 0.000 1.181 182 M CB -0.082 32.418 32.600 -0.166 0.000 1.432 182 M HN 0.872 nan 8.290 nan 0.000 0.457 183 E N 0.674 120.812 120.200 -0.103 0.000 2.149 183 E HA -0.246 4.104 4.350 0.001 0.000 0.191 183 E C -1.880 174.690 176.600 -0.051 0.000 1.384 183 E CA 0.101 56.470 56.400 -0.051 0.000 0.698 183 E CB -1.453 28.244 29.700 -0.006 0.000 1.086 183 E HN 0.573 nan 8.360 nan 0.000 0.338 184 P HA -0.207 nan 4.420 nan 0.000 0.221 184 P C 0.842 178.162 177.300 0.034 0.000 1.141 184 P CA 1.287 64.388 63.100 0.003 0.000 0.794 184 P CB 0.199 31.929 31.700 0.050 0.000 0.764 185 E N -0.586 119.624 120.200 0.017 0.000 2.085 185 E HA -0.153 4.197 4.350 0.001 0.000 0.194 185 E C 2.003 178.598 176.600 -0.007 0.000 0.994 185 E CA 0.836 57.246 56.400 0.016 0.000 0.801 185 E CB -1.533 28.170 29.700 0.006 0.000 0.743 185 E HN 0.066 nan 8.360 nan 0.000 0.453 186 V N 0.803 120.702 119.914 -0.025 0.000 2.370 186 V HA -0.141 3.980 4.120 0.001 0.000 0.252 186 V C 1.070 177.144 176.094 -0.033 0.000 1.068 186 V CA 1.474 63.747 62.300 -0.045 0.000 1.061 186 V CB -0.009 31.769 31.823 -0.075 0.000 0.656 186 V HN 0.195 nan 8.190 nan 0.000 0.455 187 V N 1.096 120.998 119.914 -0.020 0.000 2.546 187 V HA 0.357 4.477 4.120 0.001 0.000 0.284 187 V C 0.461 176.556 176.094 0.002 0.000 1.050 187 V CA -0.058 62.240 62.300 -0.003 0.000 0.981 187 V CB 1.126 32.949 31.823 -0.000 0.000 0.990 187 V HN 0.501 nan 8.190 nan 0.000 0.474 188 T N 7.141 121.717 114.554 0.037 0.000 2.870 188 T HA 0.160 4.510 4.350 0.001 0.000 0.300 188 T C 1.141 175.809 174.700 -0.053 0.000 0.989 188 T CA 0.515 62.622 62.100 0.012 0.000 1.139 188 T CB 0.753 69.718 68.868 0.161 0.000 0.920 188 T HN 0.883 nan 8.240 nan 0.000 0.537 189 R N 2.498 122.829 120.500 -0.283 0.000 2.112 189 R HA -0.198 4.142 4.340 0.001 0.000 0.242 189 R C 1.371 177.502 176.300 -0.282 0.000 1.137 189 R CA 2.061 57.949 56.100 -0.355 0.000 0.944 189 R CB -0.460 29.553 30.300 -0.479 0.000 0.857 189 R HN 0.733 nan 8.270 nan 0.000 0.435 190 Y N -1.024 119.188 120.300 -0.146 0.000 2.465 190 Y HA -0.177 4.374 4.550 0.001 0.000 0.289 190 Y C 1.084 176.729 175.900 -0.424 0.000 1.150 190 Y CA 0.830 58.720 58.100 -0.350 0.000 1.293 190 Y CB -0.476 37.597 38.460 -0.646 0.000 0.977 190 Y HN 0.230 nan 8.280 nan 0.000 0.556 191 Y N -1.149 119.305 120.300 0.258 0.000 2.531 191 Y HA 0.292 4.843 4.550 0.001 0.000 0.249 191 Y C 0.844 176.939 175.900 0.325 0.000 1.168 191 Y CA -1.019 57.253 58.100 0.287 0.000 1.226 191 Y CB 0.149 38.717 38.460 0.179 0.000 1.177 191 Y HN -0.246 nan 8.280 nan 0.000 0.527 192 R N 1.795 122.468 120.500 0.287 0.000 2.442 192 R HA 0.436 4.776 4.340 0.001 0.000 0.291 192 R C 0.161 176.517 176.300 0.094 0.000 1.069 192 R CA -0.146 56.037 56.100 0.140 0.000 1.022 192 R CB 0.580 30.851 30.300 -0.049 0.000 0.976 192 R HN 0.226 nan 8.270 nan 0.000 0.443 193 A N 5.721 128.489 122.820 -0.086 0.000 2.340 193 A HA 0.275 4.595 4.320 0.001 0.000 0.268 193 A C -1.677 175.612 177.584 -0.492 0.000 1.100 193 A CA -1.523 50.129 52.037 -0.642 0.000 0.803 193 A CB 0.446 19.236 19.000 -0.350 0.000 1.043 193 A HN 0.528 nan 8.150 nan 0.000 0.488 194 P HA -0.255 nan 4.420 nan 0.000 0.216 194 P C 1.294 178.541 177.300 -0.088 0.000 1.154 194 P CA 1.882 64.834 63.100 -0.247 0.000 0.865 194 P CB 0.103 31.674 31.700 -0.214 0.000 0.789 195 E N -0.540 119.625 120.200 -0.059 0.000 2.265 195 E HA -0.106 4.244 4.350 0.001 0.000 0.196 195 E C 1.786 178.406 176.600 0.034 0.000 0.996 195 E CA 1.227 57.652 56.400 0.041 0.000 0.832 195 E CB -1.184 28.572 29.700 0.094 0.000 0.756 195 E HN 0.144 nan 8.360 nan 0.000 0.491 196 V N 1.616 121.522 119.914 -0.013 0.000 2.446 196 V HA -0.137 3.983 4.120 0.001 0.000 0.244 196 V C 2.496 178.611 176.094 0.035 0.000 1.039 196 V CA 1.001 63.307 62.300 0.010 0.000 1.045 196 V CB -0.350 31.448 31.823 -0.042 0.000 0.681 196 V HN 0.164 nan 8.190 nan 0.000 0.459 197 I N 0.112 120.664 120.570 -0.031 0.000 2.163 197 I HA -0.232 3.939 4.170 0.001 0.000 0.243 197 I C 1.722 177.887 176.117 0.079 0.000 1.085 197 I CA 1.749 63.041 61.300 -0.012 0.000 1.347 197 I CB -0.254 37.701 38.000 -0.074 0.000 1.044 197 I HN 0.231 nan 8.210 nan 0.000 0.408 198 L N 1.086 122.275 121.223 -0.056 0.000 2.672 198 L HA 0.245 4.585 4.340 0.001 0.000 0.236 198 L C 1.223 178.067 176.870 -0.045 0.000 1.186 198 L CA 0.016 54.788 54.840 -0.113 0.000 0.977 198 L CB -0.723 41.168 42.059 -0.279 0.000 1.203 198 L HN 0.455 nan 8.230 nan 0.000 0.448 199 G N 0.750 109.570 108.800 0.033 0.000 2.341 199 G HA2 -0.314 3.646 3.960 0.001 0.000 0.292 199 G HA3 -0.314 3.646 3.960 0.001 0.000 0.292 199 G C 0.289 175.208 174.900 0.033 0.000 1.021 199 G CA 0.515 45.651 45.100 0.060 0.000 0.905 199 G HN 0.377 nan 8.290 nan 0.000 0.508 200 M N -0.434 119.180 119.600 0.022 0.000 2.310 200 M HA 0.590 5.070 4.480 0.001 0.000 0.241 200 M C 1.368 177.703 176.300 0.059 0.000 1.162 200 M CA -0.075 55.226 55.300 0.002 0.000 0.958 200 M CB 0.411 32.996 32.600 -0.024 0.000 1.348 200 M HN 0.195 nan 8.290 nan 0.000 0.541 201 G N -0.432 108.383 108.800 0.026 0.000 2.528 201 G HA2 0.525 4.486 3.960 0.001 0.000 0.289 201 G HA3 0.525 4.486 3.960 0.001 0.000 0.289 201 G C -1.697 173.243 174.900 0.066 0.000 1.192 201 G CA -0.414 44.685 45.100 -0.001 0.000 0.921 201 G HN 0.718 nan 8.290 nan 0.000 0.512 202 Y N -1.555 118.758 120.300 0.021 0.000 2.477 202 Y HA 0.772 5.322 4.550 0.001 0.000 0.347 202 Y C -0.096 175.813 175.900 0.015 0.000 0.981 202 Y CA -1.438 56.676 58.100 0.024 0.000 1.033 202 Y CB 1.547 40.025 38.460 0.029 0.000 1.245 202 Y HN 0.453 nan 8.280 nan 0.000 0.455 203 K N 1.512 121.989 120.400 0.127 0.000 2.450 203 K HA 0.284 4.604 4.320 0.001 0.000 0.248 203 K C 0.724 177.379 176.600 0.092 0.000 1.056 203 K CA -0.743 55.571 56.287 0.046 0.000 0.974 203 K CB 0.854 33.366 32.500 0.020 0.000 1.334 203 K HN 0.740 nan 8.250 nan 0.000 0.516 204 E N 1.239 121.409 120.200 -0.050 0.000 2.118 204 E HA -0.217 4.133 4.350 0.001 0.000 0.195 204 E C 1.080 177.630 176.600 -0.083 0.000 0.992 204 E CA 1.342 57.572 56.400 -0.283 0.000 0.804 204 E CB -0.514 28.863 29.700 -0.539 0.000 0.741 204 E HN 0.565 nan 8.360 nan 0.000 0.458 205 N N 1.651 120.394 118.700 0.072 0.000 2.567 205 N HA -0.075 4.665 4.740 0.001 0.000 0.195 205 N C 1.406 177.048 175.510 0.220 0.000 1.242 205 N CA 0.248 53.408 53.050 0.184 0.000 0.884 205 N CB -0.084 38.502 38.487 0.164 0.000 1.007 205 N HN 0.043 nan 8.380 nan 0.000 0.450 206 V N 0.320 120.358 119.914 0.207 0.000 2.548 206 V HA -0.153 3.968 4.120 0.001 0.000 0.249 206 V C 1.222 177.468 176.094 0.253 0.000 1.055 206 V CA 1.687 64.112 62.300 0.208 0.000 1.065 206 V CB -0.339 31.576 31.823 0.154 0.000 0.681 206 V HN 0.129 nan 8.190 nan 0.000 0.462 207 D N 0.083 120.644 120.400 0.267 0.000 2.178 207 D HA -0.087 4.553 4.640 0.001 0.000 0.202 207 D C 2.043 178.482 176.300 0.232 0.000 0.974 207 D CA 1.044 55.200 54.000 0.260 0.000 0.841 207 D CB -0.075 40.913 40.800 0.313 0.000 0.953 207 D HN 0.358 nan 8.370 nan 0.000 0.478 208 I N 0.519 121.243 120.570 0.257 0.000 2.493 208 I HA -0.195 3.975 4.170 0.001 0.000 0.254 208 I C 2.208 178.468 176.117 0.240 0.000 1.160 208 I CA 0.608 62.035 61.300 0.210 0.000 1.445 208 I CB -0.737 37.385 38.000 0.203 0.000 1.086 208 I HN 0.301 nan 8.210 nan 0.000 0.433 209 W N 1.574 122.950 121.300 0.127 0.000 2.418 209 W HA -0.144 4.516 4.660 0.001 0.000 0.292 209 W C 2.325 178.946 176.519 0.170 0.000 1.213 209 W CA 1.136 58.568 57.345 0.145 0.000 1.283 209 W CB -0.322 29.221 29.460 0.139 0.000 1.119 209 W HN 0.023 nan 8.180 nan 0.000 0.542 210 S N 1.080 116.988 115.700 0.347 0.000 2.368 210 S HA -0.185 4.285 4.470 0.001 0.000 0.225 210 S C 1.888 176.535 174.600 0.079 0.000 1.030 210 S CA 1.802 60.149 58.200 0.246 0.000 0.999 210 S CB -0.606 62.727 63.200 0.221 0.000 0.844 210 S HN 0.130 nan 8.310 nan 0.000 0.459 211 V N 1.543 121.484 119.914 0.046 0.000 2.343 211 V HA -0.138 3.982 4.120 0.001 0.000 0.247 211 V C 2.635 178.702 176.094 -0.046 0.000 1.051 211 V CA 1.872 64.165 62.300 -0.012 0.000 1.036 211 V CB -1.533 30.288 31.823 -0.003 0.000 0.654 211 V HN 0.581 nan 8.190 nan 0.000 0.451 212 G N -1.185 107.569 108.800 -0.076 0.000 2.442 212 G HA2 -0.277 3.683 3.960 0.001 0.000 0.219 212 G HA3 -0.277 3.683 3.960 0.001 0.000 0.219 212 G C 1.708 176.515 174.900 -0.154 0.000 1.141 212 G CA 1.374 46.390 45.100 -0.139 0.000 0.763 212 G HN 0.535 nan 8.290 nan 0.000 0.554 213 C N 0.228 119.440 119.300 -0.146 0.000 2.462 213 C HA 0.052 4.513 4.460 0.001 0.000 0.278 213 C C 2.848 177.871 174.990 0.055 0.000 1.253 213 C CA 0.619 59.618 59.018 -0.032 0.000 1.713 213 C CB -1.018 26.835 27.740 0.188 0.000 2.049 213 C HN 0.489 nan 8.230 nan 0.000 0.477 214 I N 1.005 121.620 120.570 0.075 0.000 2.163 214 I HA -0.326 3.844 4.170 0.001 0.000 0.243 214 I C 2.632 178.723 176.117 -0.042 0.000 1.085 214 I CA 2.173 63.482 61.300 0.013 0.000 1.347 214 I CB -0.517 37.437 38.000 -0.078 0.000 1.044 214 I HN 0.398 nan 8.210 nan 0.000 0.408 215 M N 0.878 120.435 119.600 -0.071 0.000 2.108 215 M HA -0.132 4.348 4.480 0.001 0.000 0.261 215 M C 2.127 178.324 176.300 -0.172 0.000 1.066 215 M CA 2.336 57.574 55.300 -0.104 0.000 1.107 215 M CB -0.545 31.992 32.600 -0.105 0.000 1.356 215 M HN 0.220 nan 8.290 nan 0.000 0.406 216 G N -0.428 108.265 108.800 -0.177 0.000 2.471 216 G HA2 -0.199 3.761 3.960 0.001 0.000 0.219 216 G HA3 -0.199 3.761 3.960 0.001 0.000 0.219 216 G C 1.353 176.190 174.900 -0.104 0.000 1.125 216 G CA 0.864 45.866 45.100 -0.163 0.000 0.775 216 G HN 0.667 nan 8.290 nan 0.000 0.548 217 E N -0.370 119.763 120.200 -0.112 0.000 2.112 217 E HA 0.028 4.378 4.350 0.001 0.000 0.190 217 E C 2.506 178.995 176.600 -0.186 0.000 0.979 217 E CA 0.218 56.548 56.400 -0.117 0.000 0.814 217 E CB -0.102 29.583 29.700 -0.025 0.000 0.762 217 E HN 0.402 nan 8.360 nan 0.000 0.460 218 M N 0.017 119.516 119.600 -0.167 0.000 2.149 218 M HA -0.178 4.303 4.480 0.001 0.000 0.261 218 M C 2.217 178.265 176.300 -0.420 0.000 1.064 218 M CA 1.103 56.291 55.300 -0.187 0.000 1.102 218 M CB -0.015 32.529 32.600 -0.094 0.000 1.369 218 M HN 0.073 nan 8.290 nan 0.000 0.408 219 V N -0.900 118.766 119.914 -0.413 0.000 2.323 219 V HA -0.247 3.873 4.120 0.001 0.000 0.244 219 V C 2.172 177.893 176.094 -0.622 0.000 1.041 219 V CA 1.585 63.563 62.300 -0.537 0.000 1.025 219 V CB -0.360 31.091 31.823 -0.619 0.000 0.656 219 V HN 0.566 nan 8.190 nan 0.000 0.451 220 C N -1.113 117.932 119.300 -0.425 0.000 2.485 220 C HA 0.110 4.570 4.460 0.001 0.000 0.277 220 C C 1.464 176.305 174.990 -0.249 0.000 1.376 220 C CA 0.186 59.029 59.018 -0.292 0.000 1.759 220 C CB -1.006 26.629 27.740 -0.175 0.000 1.970 220 C HN 0.782 nan 8.230 nan 0.000 0.509 221 H N -0.420 118.596 119.070 -0.090 0.000 3.237 221 H HA -0.124 4.432 4.556 0.001 0.000 0.231 221 H C -0.026 175.249 175.328 -0.087 0.000 1.148 221 H CA 1.304 57.305 56.048 -0.078 0.000 1.155 221 H CB -1.643 28.076 29.762 -0.072 0.000 1.210 221 H HN 0.571 nan 8.280 nan 0.000 0.317 222 K N 0.123 120.489 120.400 -0.056 0.000 2.523 222 K HA 0.468 4.788 4.320 0.001 0.000 0.257 222 K C 0.167 176.669 176.600 -0.163 0.000 0.932 222 K CA -0.851 55.376 56.287 -0.100 0.000 0.812 222 K CB 2.434 34.868 32.500 -0.109 0.000 1.326 222 K HN -0.055 nan 8.250 nan 0.000 0.433 223 I N 4.007 124.455 120.570 -0.204 0.000 2.821 223 I HA -0.206 3.964 4.170 0.001 0.000 0.294 223 I C 1.564 177.476 176.117 -0.340 0.000 1.210 223 I CA 0.042 61.172 61.300 -0.284 0.000 1.430 223 I CB 0.150 37.876 38.000 -0.456 0.000 1.356 223 I HN 0.567 nan 8.210 nan 0.000 0.563 224 L N 7.924 128.897 121.223 -0.416 0.000 1.971 224 L HA -0.152 4.189 4.340 0.001 0.000 0.215 224 L C 0.408 176.783 176.870 -0.825 0.000 1.072 224 L CA 2.070 56.482 54.840 -0.714 0.000 0.758 224 L CB -0.272 41.177 42.059 -1.016 0.000 0.889 224 L HN 0.401 nan 8.230 nan 0.000 0.433 225 F N -1.092 118.783 119.950 -0.125 0.000 2.443 225 F HA 0.381 4.909 4.527 0.001 0.000 0.369 225 F C -1.712 174.043 175.800 -0.075 0.000 1.090 225 F CA -2.609 55.344 58.000 -0.078 0.000 1.129 225 F CB 0.118 39.122 39.000 0.007 0.000 1.367 225 F HN -0.061 nan 8.300 nan 0.000 0.465 226 P HA 0.132 nan 4.420 nan 0.000 0.207 226 P C 0.147 177.546 177.300 0.165 0.000 1.072 226 P CA 0.890 63.934 63.100 -0.092 0.000 0.798 226 P CB 0.136 31.765 31.700 -0.118 0.000 0.570 227 G N -1.146 107.737 108.800 0.138 0.000 3.445 227 G HA2 -0.150 3.811 3.960 0.001 0.000 0.686 227 G HA3 -0.150 3.811 3.960 0.001 0.000 0.686 227 G C 0.087 175.105 174.900 0.198 0.000 1.113 227 G CA -0.513 44.689 45.100 0.170 0.000 0.974 227 G HN 0.207 nan 8.290 nan 0.000 0.492 228 R N 0.650 121.231 120.500 0.134 0.000 2.275 228 R HA 0.245 4.585 4.340 0.001 0.000 0.199 228 R C 0.665 177.026 176.300 0.102 0.000 0.989 228 R CA 1.350 57.522 56.100 0.119 0.000 1.016 228 R CB 0.156 30.510 30.300 0.089 0.000 0.918 228 R HN 0.833 nan 8.270 nan 0.000 0.473 229 D N -4.162 116.299 120.400 0.102 0.000 2.671 229 D HA -0.072 4.569 4.640 0.001 0.000 0.273 229 D C 0.048 176.424 176.300 0.126 0.000 1.264 229 D CA -0.846 53.217 54.000 0.104 0.000 0.788 229 D CB -0.040 40.824 40.800 0.107 0.000 1.324 229 D HN -0.151 nan 8.370 nan 0.000 0.424 230 Y N 0.286 120.600 120.300 0.023 0.000 2.102 230 Y HA -0.231 4.320 4.550 0.001 0.000 0.280 230 Y C 1.666 177.603 175.900 0.062 0.000 1.178 230 Y CA 1.981 60.096 58.100 0.024 0.000 1.146 230 Y CB -0.099 38.362 38.460 0.001 0.000 0.968 230 Y HN 0.448 nan 8.280 nan 0.000 0.504 231 I N -0.559 120.206 120.570 0.325 0.000 2.333 231 I HA -0.219 3.952 4.170 0.001 0.000 0.246 231 I C 1.949 178.228 176.117 0.271 0.000 1.106 231 I CA 1.585 63.054 61.300 0.281 0.000 1.411 231 I CB -0.421 37.682 38.000 0.170 0.000 1.082 231 I HN 0.172 nan 8.210 nan 0.000 0.420 232 D N 0.547 121.068 120.400 0.202 0.000 2.263 232 D HA -0.243 4.397 4.640 0.001 0.000 0.208 232 D C 2.067 178.457 176.300 0.150 0.000 0.971 232 D CA 0.850 54.956 54.000 0.175 0.000 0.867 232 D CB 0.104 40.984 40.800 0.133 0.000 0.929 232 D HN 0.108 nan 8.370 nan 0.000 0.492 233 Q N -0.526 119.355 119.800 0.135 0.000 2.181 233 Q HA -0.147 4.194 4.340 0.001 0.000 0.205 233 Q C 1.758 177.836 176.000 0.130 0.000 0.980 233 Q CA 1.343 57.207 55.803 0.102 0.000 0.862 233 Q CB -0.618 28.124 28.738 0.007 0.000 0.905 233 Q HN 0.626 nan 8.270 nan 0.000 0.429 234 W N 0.302 121.603 121.300 0.002 0.000 2.436 234 W HA -0.097 4.563 4.660 0.001 0.000 0.284 234 W C 1.043 177.561 176.519 -0.001 0.000 1.225 234 W CA 1.259 58.605 57.345 0.002 0.000 1.271 234 W CB -0.144 29.368 29.460 0.088 0.000 1.114 234 W HN 0.302 nan 8.180 nan 0.000 0.559 235 N N 0.552 119.272 118.700 0.034 0.000 2.142 235 N HA -0.203 4.537 4.740 0.001 0.000 0.186 235 N C 1.574 176.934 175.510 -0.250 0.000 1.023 235 N CA 1.309 54.299 53.050 -0.100 0.000 0.852 235 N CB -0.135 38.386 38.487 0.057 0.000 0.998 235 N HN -0.124 nan 8.380 nan 0.000 0.424 236 K N 0.693 121.018 120.400 -0.125 0.000 2.057 236 K HA 0.010 4.331 4.320 0.001 0.000 0.206 236 K C 1.861 178.363 176.600 -0.162 0.000 1.050 236 K CA 0.491 56.725 56.287 -0.088 0.000 0.935 236 K CB -0.518 32.022 32.500 0.066 0.000 0.715 236 K HN -0.036 nan 8.250 nan 0.000 0.439 237 V N 2.052 121.773 119.914 -0.322 0.000 2.261 237 V HA -0.245 3.876 4.120 0.001 0.000 0.246 237 V C 2.099 177.875 176.094 -0.529 0.000 1.047 237 V CA 2.066 64.036 62.300 -0.551 0.000 1.015 237 V CB -0.593 30.871 31.823 -0.599 0.000 0.642 237 V HN 0.387 nan 8.190 nan 0.000 0.446 238 I N -1.137 118.981 120.570 -0.754 0.000 2.493 238 I HA -0.169 4.002 4.170 0.001 0.000 0.254 238 I C 2.283 178.053 176.117 -0.578 0.000 1.160 238 I CA 2.018 62.928 61.300 -0.649 0.000 1.445 238 I CB -0.589 37.004 38.000 -0.679 0.000 1.086 238 I HN 0.398 nan 8.210 nan 0.000 0.433 239 E N 0.822 120.566 120.200 -0.761 0.000 2.152 239 E HA -0.197 4.154 4.350 0.001 0.000 0.192 239 E C 2.171 178.611 176.600 -0.267 0.000 0.983 239 E CA 0.910 56.828 56.400 -0.802 0.000 0.818 239 E CB 0.155 29.432 29.700 -0.705 0.000 0.758 239 E HN 0.533 nan 8.360 nan 0.000 0.467 240 Q N -0.001 119.723 119.800 -0.128 0.000 2.061 240 Q HA 0.009 4.349 4.340 0.001 0.000 0.195 240 Q C 2.355 178.337 176.000 -0.030 0.000 0.967 240 Q CA 0.867 56.696 55.803 0.044 0.000 0.829 240 Q CB -0.032 28.805 28.738 0.164 0.000 0.900 240 Q HN 0.372 nan 8.270 nan 0.000 0.450 241 L N -0.636 120.546 121.223 -0.068 0.000 2.375 241 L HA 0.186 4.527 4.340 0.001 0.000 0.215 241 L C 0.833 177.658 176.870 -0.075 0.000 1.108 241 L CA 0.524 55.332 54.840 -0.053 0.000 0.830 241 L CB -0.084 41.989 42.059 0.023 0.000 0.959 241 L HN 0.272 nan 8.230 nan 0.000 0.457 242 G N -0.241 108.481 108.800 -0.129 0.000 2.587 242 G HA2 -0.169 3.791 3.960 0.001 0.000 0.686 242 G HA3 -0.169 3.791 3.960 0.001 0.000 0.686 242 G C -0.369 174.490 174.900 -0.068 0.000 1.236 242 G CA -0.871 44.182 45.100 -0.077 0.000 0.820 242 G HN -0.114 nan 8.290 nan 0.000 0.645 243 T N 3.996 118.556 114.554 0.010 0.000 2.853 243 T HA 0.462 4.813 4.350 0.001 0.000 0.298 243 T C -1.105 173.622 174.700 0.046 0.000 0.978 243 T CA 0.313 62.434 62.100 0.036 0.000 1.152 243 T CB 0.881 69.791 68.868 0.070 0.000 0.914 243 T HN 0.676 nan 8.240 nan 0.000 0.539 244 P HA 0.169 nan 4.420 nan 0.000 0.272 244 P C 0.539 177.937 177.300 0.163 0.000 1.223 244 P CA -0.642 62.506 63.100 0.080 0.000 0.784 244 P CB 0.292 32.009 31.700 0.029 0.000 0.923 245 C N 1.673 121.058 119.300 0.141 0.000 2.705 245 C HA 0.201 4.662 4.460 0.001 0.000 0.365 245 C C -1.029 174.073 174.990 0.186 0.000 1.353 245 C CA -1.092 58.009 59.018 0.139 0.000 2.339 245 C CB -0.939 26.869 27.740 0.114 0.000 2.576 245 C HN 0.412 nan 8.230 nan 0.000 0.716 246 P HA -0.008 nan 4.420 nan 0.000 0.217 246 P C 1.842 179.203 177.300 0.102 0.000 1.150 246 P CA 2.707 65.870 63.100 0.104 0.000 0.832 246 P CB -0.217 31.522 31.700 0.065 0.000 0.787 247 A N -1.114 121.772 122.820 0.110 0.000 1.986 247 A HA -0.243 4.077 4.320 0.001 0.000 0.220 247 A C 2.068 179.726 177.584 0.122 0.000 1.171 247 A CA 1.619 53.715 52.037 0.098 0.000 0.640 247 A CB -1.786 17.275 19.000 0.103 0.000 0.811 247 A HN 0.184 nan 8.150 nan 0.000 0.451 248 F N -0.017 119.958 119.950 0.042 0.000 2.149 248 F HA -0.077 4.450 4.527 0.001 0.000 0.294 248 F C 2.255 178.073 175.800 0.030 0.000 1.095 248 F CA 1.567 59.594 58.000 0.044 0.000 1.276 248 F CB -0.235 38.809 39.000 0.072 0.000 1.023 248 F HN 0.075 nan 8.300 nan 0.000 0.480 249 M N 0.456 120.054 119.600 -0.003 0.000 2.106 249 M HA -0.251 4.229 4.480 0.001 0.000 0.259 249 M C 2.129 178.336 176.300 -0.155 0.000 1.068 249 M CA 1.590 56.831 55.300 -0.097 0.000 1.100 249 M CB -1.441 31.182 32.600 0.038 0.000 1.351 249 M HN 0.157 nan 8.290 nan 0.000 0.404 250 K N 0.485 120.829 120.400 -0.094 0.000 2.360 250 K HA -0.115 4.206 4.320 0.001 0.000 0.201 250 K C 1.700 178.226 176.600 -0.125 0.000 1.046 250 K CA 0.832 57.069 56.287 -0.083 0.000 0.945 250 K CB 0.113 32.590 32.500 -0.038 0.000 0.750 250 K HN 0.372 nan 8.250 nan 0.000 0.464 251 K N 0.181 120.458 120.400 -0.205 0.000 2.418 251 K HA 0.054 4.374 4.320 0.001 0.000 0.195 251 K C 0.548 177.004 176.600 -0.241 0.000 1.035 251 K CA 0.166 56.325 56.287 -0.214 0.000 1.003 251 K CB 0.148 32.495 32.500 -0.255 0.000 0.793 251 K HN 0.075 nan 8.250 nan 0.000 0.494 252 L N 1.613 122.665 121.223 -0.284 0.000 2.466 252 L HA 0.054 4.394 4.340 0.001 0.000 0.257 252 L C 0.897 177.681 176.870 -0.143 0.000 1.189 252 L CA -0.431 54.266 54.840 -0.239 0.000 0.813 252 L CB 0.316 42.221 42.059 -0.257 0.000 1.118 252 L HN 0.082 nan 8.230 nan 0.000 0.471 253 Q N 1.227 120.958 119.800 -0.116 0.000 2.373 253 Q HA 0.071 4.411 4.340 0.001 0.000 0.255 253 Q C -1.570 174.389 176.000 -0.068 0.000 0.980 253 Q CA -1.390 54.364 55.803 -0.081 0.000 0.882 253 Q CB 1.072 29.768 28.738 -0.070 0.000 1.249 253 Q HN 0.323 nan 8.270 nan 0.000 0.438 254 P HA -0.221 nan 4.420 nan 0.000 0.216 254 P C 1.113 178.396 177.300 -0.027 0.000 1.157 254 P CA 2.011 65.088 63.100 -0.039 0.000 0.880 254 P CB 0.104 31.783 31.700 -0.036 0.000 0.791 255 T N -1.776 112.759 114.554 -0.031 0.000 2.708 255 T HA -0.120 4.230 4.350 0.001 0.000 0.266 255 T C 1.834 176.533 174.700 -0.002 0.000 1.037 255 T CA 1.623 63.710 62.100 -0.021 0.000 1.146 255 T CB -1.462 67.383 68.868 -0.038 0.000 0.865 255 T HN -0.084 nan 8.240 nan 0.000 0.435 256 V N 1.732 121.633 119.914 -0.022 0.000 2.323 256 V HA -0.088 4.032 4.120 0.001 0.000 0.244 256 V C 2.775 178.873 176.094 0.007 0.000 1.041 256 V CA 1.669 63.963 62.300 -0.009 0.000 1.025 256 V CB -0.826 30.955 31.823 -0.070 0.000 0.656 256 V HN 0.374 nan 8.190 nan 0.000 0.451 257 R N 0.668 121.146 120.500 -0.037 0.000 2.096 257 R HA -0.271 4.070 4.340 0.001 0.000 0.240 257 R C 2.178 178.480 176.300 0.005 0.000 1.139 257 R CA 2.499 58.575 56.100 -0.041 0.000 0.952 257 R CB -0.523 29.744 30.300 -0.055 0.000 0.854 257 R HN 0.664 nan 8.270 nan 0.000 0.436 258 N N -1.145 117.569 118.700 0.024 0.000 2.018 258 N HA -0.272 4.468 4.740 0.001 0.000 0.196 258 N C 1.778 177.334 175.510 0.075 0.000 1.043 258 N CA 1.757 54.832 53.050 0.043 0.000 0.856 258 N CB -0.271 38.245 38.487 0.048 0.000 1.042 258 N HN 0.261 nan 8.380 nan 0.000 0.423 259 Y N 1.148 121.445 120.300 -0.005 0.000 2.128 259 Y HA -0.177 4.374 4.550 0.001 0.000 0.284 259 Y C 2.108 178.041 175.900 0.055 0.000 1.154 259 Y CA 1.155 59.266 58.100 0.018 0.000 1.149 259 Y CB -0.636 37.825 38.460 0.002 0.000 0.976 259 Y HN -0.101 nan 8.280 nan 0.000 0.505 260 V N 0.893 120.769 119.914 -0.063 0.000 2.332 260 V HA -0.308 3.813 4.120 0.001 0.000 0.248 260 V C 2.009 178.107 176.094 0.007 0.000 1.055 260 V CA 2.414 64.690 62.300 -0.039 0.000 1.038 260 V CB -0.583 31.255 31.823 0.023 0.000 0.651 260 V HN 0.470 nan 8.190 nan 0.000 0.450 261 E N -0.050 120.151 120.200 0.002 0.000 2.418 261 E HA -0.127 4.223 4.350 0.001 0.000 0.197 261 E C 1.504 178.089 176.600 -0.024 0.000 1.026 261 E CA 0.585 56.992 56.400 0.012 0.000 0.862 261 E CB -0.143 29.566 29.700 0.015 0.000 0.799 261 E HN 0.549 nan 8.360 nan 0.000 0.518 262 N N 0.543 119.199 118.700 -0.074 0.000 2.412 262 N HA 0.002 4.742 4.740 0.001 0.000 0.184 262 N C 0.190 175.635 175.510 -0.109 0.000 1.101 262 N CA 0.282 53.284 53.050 -0.079 0.000 0.881 262 N CB 0.310 38.761 38.487 -0.061 0.000 0.969 262 N HN -0.016 nan 8.380 nan 0.000 0.459 263 R N 1.224 121.644 120.500 -0.134 0.000 2.738 263 R HA 0.256 4.596 4.340 0.001 0.000 0.268 263 R C -2.037 174.209 176.300 -0.089 0.000 1.062 263 R CA -1.670 54.377 56.100 -0.088 0.000 1.158 263 R CB -1.136 29.174 30.300 0.017 0.000 1.046 263 R HN 0.020 nan 8.270 nan 0.000 0.493 264 P HA 0.108 nan 4.420 nan 0.000 0.271 264 P C -0.536 176.490 177.300 -0.457 0.000 1.218 264 P CA -0.133 62.794 63.100 -0.288 0.000 0.780 264 P CB 0.541 32.027 31.700 -0.357 0.000 0.901 265 K N 2.350 122.528 120.400 -0.369 0.000 2.298 265 K HA 0.246 4.567 4.320 0.001 0.000 0.280 265 K C -0.525 175.777 176.600 -0.497 0.000 1.032 265 K CA 0.165 56.272 56.287 -0.301 0.000 0.958 265 K CB 0.050 32.457 32.500 -0.154 0.000 0.978 265 K HN 0.438 nan 8.250 nan 0.000 0.472 266 Y N -0.369 119.875 120.300 -0.093 0.000 2.376 266 Y HA 0.288 4.838 4.550 0.001 0.000 0.340 266 Y C 0.963 176.772 175.900 -0.152 0.000 0.965 266 Y CA -0.682 57.337 58.100 -0.137 0.000 1.078 266 Y CB 1.956 40.317 38.460 -0.165 0.000 1.193 266 Y HN 0.687 nan 8.280 nan 0.000 0.452 267 A N 2.631 125.434 122.820 -0.028 0.000 1.970 267 A HA 0.423 4.743 4.320 0.001 0.000 0.216 267 A C 1.301 178.797 177.584 -0.147 0.000 1.170 267 A CA 1.071 53.052 52.037 -0.093 0.000 0.645 267 A CB -0.906 18.019 19.000 -0.125 0.000 0.816 267 A HN 1.405 nan 8.150 nan 0.000 0.447 268 G N -2.534 106.103 108.800 -0.271 0.000 2.756 268 G HA2 -0.065 3.895 3.960 0.001 0.000 0.678 268 G HA3 -0.065 3.895 3.960 0.001 0.000 0.678 268 G C -0.638 173.984 174.900 -0.462 0.000 1.349 268 G CA -0.235 44.676 45.100 -0.315 0.000 0.847 268 G HN 0.621 nan 8.290 nan 0.000 0.548 269 Y N 0.154 120.377 120.300 -0.128 0.000 2.524 269 Y HA 0.678 5.228 4.550 0.001 0.000 0.344 269 Y C 1.071 176.871 175.900 -0.167 0.000 1.012 269 Y CA -0.168 57.853 58.100 -0.131 0.000 1.068 269 Y CB 2.070 40.431 38.460 -0.165 0.000 1.249 269 Y HN 1.081 nan 8.280 nan 0.000 0.468 270 S N 0.595 116.341 115.700 0.077 0.000 2.579 270 S HA 0.071 4.541 4.470 0.001 0.000 0.275 270 S C 0.525 175.132 174.600 0.011 0.000 1.345 270 S CA -0.360 57.890 58.200 0.083 0.000 1.031 270 S CB 0.200 63.476 63.200 0.127 0.000 0.892 270 S HN 0.562 nan 8.310 nan 0.000 0.529 271 F N 0.771 120.795 119.950 0.122 0.000 2.408 271 F HA 0.032 4.559 4.527 0.001 0.000 0.300 271 F C 2.414 178.326 175.800 0.186 0.000 1.090 271 F CA 1.138 59.249 58.000 0.185 0.000 1.427 271 F CB -0.378 38.763 39.000 0.234 0.000 1.070 271 F HN 0.709 nan 8.300 nan 0.000 0.549 272 E N -0.222 120.132 120.200 0.256 0.000 2.358 272 E HA -0.108 4.242 4.350 0.001 0.000 0.195 272 E C 1.919 178.580 176.600 0.101 0.000 1.010 272 E CA 0.487 57.001 56.400 0.190 0.000 0.856 272 E CB 0.074 29.859 29.700 0.142 0.000 0.795 272 E HN 0.350 nan 8.360 nan 0.000 0.504 273 K N 0.364 120.781 120.400 0.028 0.000 2.202 273 K HA 0.095 4.415 4.320 0.001 0.000 0.201 273 K C 2.216 178.691 176.600 -0.207 0.000 1.051 273 K CA 0.163 56.409 56.287 -0.068 0.000 0.977 273 K CB 0.021 32.486 32.500 -0.059 0.000 0.792 273 K HN 0.134 nan 8.250 nan 0.000 0.469 274 L N -0.055 120.989 121.223 -0.298 0.000 2.083 274 L HA -0.094 4.246 4.340 0.001 0.000 0.209 274 L C 0.249 176.577 176.870 -0.904 0.000 1.083 274 L CA 1.212 55.641 54.840 -0.685 0.000 0.752 274 L CB -0.090 41.432 42.059 -0.894 0.000 0.899 274 L HN -0.006 nan 8.230 nan 0.000 0.433 275 F N -0.253 119.686 119.950 -0.019 0.000 2.809 275 F HA 0.347 4.874 4.527 0.001 0.000 0.369 275 F C -2.227 173.644 175.800 0.117 0.000 1.225 275 F CA -2.448 55.546 58.000 -0.010 0.000 1.201 275 F CB 0.422 39.477 39.000 0.092 0.000 1.527 275 F HN -0.199 nan 8.300 nan 0.000 0.565 276 P HA 0.063 nan 4.420 nan 0.000 0.274 276 P C 0.390 177.847 177.300 0.262 0.000 1.237 276 P CA -0.063 63.139 63.100 0.170 0.000 0.793 276 P CB 1.544 33.281 31.700 0.062 0.000 0.977 277 D N 0.779 121.338 120.400 0.266 0.000 2.157 277 D HA -0.154 4.486 4.640 0.001 0.000 0.191 277 D C 1.864 178.320 176.300 0.260 0.000 1.004 277 D CA 1.531 55.714 54.000 0.305 0.000 0.854 277 D CB -0.644 40.262 40.800 0.178 0.000 0.936 277 D HN 0.129 nan 8.370 nan 0.000 0.446 278 V N 0.861 120.862 119.914 0.146 0.000 2.370 278 V HA -0.254 3.867 4.120 0.001 0.000 0.252 278 V C 2.599 178.736 176.094 0.073 0.000 1.068 278 V CA 1.329 63.686 62.300 0.095 0.000 1.061 278 V CB -0.776 31.078 31.823 0.052 0.000 0.656 278 V HN 0.207 nan 8.190 nan 0.000 0.455 279 L N -2.210 119.026 121.223 0.021 0.000 2.395 279 L HA 0.129 4.469 4.340 0.001 0.000 0.218 279 L C 1.054 177.827 176.870 -0.162 0.000 1.130 279 L CA 0.402 55.186 54.840 -0.093 0.000 0.826 279 L CB -0.296 41.640 42.059 -0.204 0.000 0.941 279 L HN 0.210 nan 8.230 nan 0.000 0.451 280 F N 0.057 120.027 119.950 0.033 0.000 2.378 280 F HA 0.302 4.829 4.527 0.001 0.000 0.319 280 F C -1.636 174.141 175.800 -0.038 0.000 1.155 280 F CA -2.492 55.515 58.000 0.012 0.000 1.157 280 F CB -0.352 38.694 39.000 0.077 0.000 1.252 280 F HN -0.334 nan 8.300 nan 0.000 0.550 281 P HA 0.085 nan 4.420 nan 0.000 0.268 281 P C -1.156 176.020 177.300 -0.206 0.000 1.208 281 P CA -0.256 62.683 63.100 -0.268 0.000 0.777 281 P CB 0.380 31.693 31.700 -0.645 0.000 0.875 282 A N 2.414 125.211 122.820 -0.038 0.000 2.553 282 A HA -0.012 4.308 4.320 0.001 0.000 0.258 282 A C 0.160 177.925 177.584 0.302 0.000 1.069 282 A CA 0.301 52.407 52.037 0.114 0.000 0.767 282 A CB -0.787 18.260 19.000 0.078 0.000 0.997 282 A HN 0.404 nan 8.150 nan 0.000 0.512 283 D N 3.101 123.721 120.400 0.367 0.000 2.349 283 D HA 0.216 4.857 4.640 0.001 0.000 0.266 283 D C 1.002 177.461 176.300 0.264 0.000 1.293 283 D CA 0.541 54.767 54.000 0.375 0.000 0.926 283 D CB 0.803 41.730 40.800 0.211 0.000 1.090 283 D HN 0.527 nan 8.370 nan 0.000 0.502 284 S N 2.700 118.598 115.700 0.329 0.000 2.343 284 S HA 0.128 4.598 4.470 0.001 0.000 0.155 284 S C 0.505 175.197 174.600 0.154 0.000 1.261 284 S CA -0.420 57.845 58.200 0.107 0.000 2.081 284 S CB 0.323 63.366 63.200 -0.262 0.000 0.460 284 S HN 0.580 nan 8.310 nan 0.000 0.370 285 E N 0.766 121.082 120.200 0.193 0.000 2.656 285 E HA 0.170 4.520 4.350 0.001 0.000 0.395 285 E C -1.720 175.010 176.600 0.217 0.000 1.028 285 E CA -0.328 56.178 56.400 0.177 0.000 0.728 285 E CB -0.217 29.524 29.700 0.067 0.000 1.577 285 E HN 0.867 nan 8.360 nan 0.000 0.384 286 H N 3.742 122.800 119.070 -0.021 0.000 2.803 286 H HA 0.191 4.747 4.556 0.001 0.000 0.219 286 H C 0.982 176.269 175.328 -0.069 0.000 1.379 286 H CA -0.576 55.449 56.048 -0.039 0.000 1.415 286 H CB -0.062 29.684 29.762 -0.027 0.000 1.943 286 H HN 0.403 nan 8.280 nan 0.000 0.569 287 N N 1.625 120.307 118.700 -0.029 0.000 1.290 287 N HA -0.461 4.279 4.740 0.001 0.000 0.112 287 N C 1.164 176.545 175.510 -0.215 0.000 0.231 287 N CA 2.414 55.401 53.050 -0.105 0.000 1.045 287 N CB -0.625 37.808 38.487 -0.090 0.000 0.833 287 N HN 0.407 nan 8.380 nan 0.000 1.213 288 K N 0.762 121.009 120.400 -0.255 0.000 1.974 288 K HA -0.125 4.196 4.320 0.001 0.000 0.233 288 K C 0.850 177.223 176.600 -0.378 0.000 1.017 288 K CA 1.321 57.413 56.287 -0.325 0.000 1.030 288 K CB -1.197 31.077 32.500 -0.376 0.000 0.728 288 K HN 0.480 nan 8.250 nan 0.000 0.455 289 L N 1.864 122.742 121.223 -0.576 0.000 2.363 289 L HA 0.242 4.582 4.340 0.001 0.000 0.286 289 L C 0.323 176.801 176.870 -0.653 0.000 1.106 289 L CA 0.292 54.802 54.840 -0.550 0.000 0.859 289 L CB -0.368 41.397 42.059 -0.491 0.000 1.223 289 L HN 0.209 nan 8.230 nan 0.000 0.446 290 K N 1.371 121.537 120.400 -0.390 0.000 2.318 290 K HA 0.675 4.995 4.320 0.001 0.000 0.249 290 K C 0.847 177.254 176.600 -0.322 0.000 0.942 290 K CA -0.308 55.769 56.287 -0.350 0.000 0.808 290 K CB 2.132 34.522 32.500 -0.183 0.000 1.189 290 K HN 0.444 nan 8.250 nan 0.000 0.428 291 A N 1.742 124.426 122.820 -0.226 0.000 1.908 291 A HA -0.194 4.126 4.320 0.001 0.000 0.218 291 A C 1.847 179.068 177.584 -0.604 0.000 1.181 291 A CA 2.387 54.202 52.037 -0.370 0.000 0.627 291 A CB -1.036 17.877 19.000 -0.145 0.000 0.818 291 A HN 0.884 nan 8.150 nan 0.000 0.445 292 S N -0.190 115.323 115.700 -0.312 0.000 2.400 292 S HA -0.290 4.181 4.470 0.001 0.000 0.232 292 S C 1.847 176.309 174.600 -0.229 0.000 1.025 292 S CA 1.608 59.667 58.200 -0.234 0.000 0.993 292 S CB -0.578 62.553 63.200 -0.116 0.000 0.808 292 S HN 0.731 nan 8.310 nan 0.000 0.478 293 Q N 1.181 120.859 119.800 -0.204 0.000 2.187 293 Q HA 0.252 4.592 4.340 0.001 0.000 0.199 293 Q C 2.545 178.426 176.000 -0.197 0.000 0.957 293 Q CA 1.082 56.841 55.803 -0.073 0.000 0.857 293 Q CB -0.472 28.299 28.738 0.055 0.000 0.929 293 Q HN 0.740 nan 8.270 nan 0.000 0.453 294 A N 1.433 123.885 122.820 -0.613 0.000 1.898 294 A HA -0.176 4.144 4.320 0.001 0.000 0.216 294 A C 2.054 179.308 177.584 -0.550 0.000 1.181 294 A CA 1.331 52.807 52.037 -0.934 0.000 0.620 294 A CB -0.415 17.864 19.000 -1.201 0.000 0.819 294 A HN 0.203 nan 8.150 nan 0.000 0.442 295 R N -0.440 119.734 120.500 -0.543 0.000 2.115 295 R HA -0.176 4.164 4.340 0.001 0.000 0.230 295 R C 1.734 177.918 176.300 -0.194 0.000 1.111 295 R CA 1.759 57.726 56.100 -0.221 0.000 0.976 295 R CB -0.306 29.928 30.300 -0.109 0.000 0.870 295 R HN 0.628 nan 8.270 nan 0.000 0.445 296 D N -0.208 120.082 120.400 -0.185 0.000 2.103 296 D HA -0.171 4.469 4.640 0.001 0.000 0.199 296 D C 1.862 178.064 176.300 -0.163 0.000 0.978 296 D CA 0.785 54.719 54.000 -0.110 0.000 0.829 296 D CB 0.048 40.869 40.800 0.035 0.000 0.981 296 D HN 0.156 nan 8.370 nan 0.000 0.464 297 L N 0.346 121.375 121.223 -0.323 0.000 2.046 297 L HA -0.066 4.274 4.340 0.001 0.000 0.208 297 L C 2.054 178.731 176.870 -0.321 0.000 1.077 297 L CA 1.500 55.995 54.840 -0.574 0.000 0.747 297 L CB -0.668 40.891 42.059 -0.833 0.000 0.896 297 L HN 0.216 nan 8.230 nan 0.000 0.432 298 L N -0.493 120.553 121.223 -0.296 0.000 2.012 298 L HA -0.243 4.098 4.340 0.001 0.000 0.210 298 L C 2.608 179.346 176.870 -0.220 0.000 1.073 298 L CA 1.729 56.431 54.840 -0.230 0.000 0.748 298 L CB -0.595 41.293 42.059 -0.285 0.000 0.891 298 L HN 0.588 nan 8.230 nan 0.000 0.431 299 S N -1.230 114.194 115.700 -0.460 0.000 2.547 299 S HA -0.133 4.337 4.470 0.001 0.000 0.235 299 S C 1.594 175.947 174.600 -0.411 0.000 0.980 299 S CA 0.700 58.337 58.200 -0.938 0.000 0.941 299 S CB -0.180 62.330 63.200 -1.149 0.000 0.763 299 S HN 0.429 nan 8.310 nan 0.000 0.532 300 K N -0.348 119.930 120.400 -0.203 0.000 2.360 300 K HA 0.383 4.703 4.320 0.001 0.000 0.196 300 K C 1.532 178.138 176.600 0.011 0.000 1.049 300 K CA 0.141 56.387 56.287 -0.068 0.000 1.049 300 K CB 0.085 32.565 32.500 -0.032 0.000 0.881 300 K HN 0.391 nan 8.250 nan 0.000 0.542 301 M N 0.220 119.821 119.600 0.000 0.000 2.552 301 M HA 0.108 4.589 4.480 0.001 0.000 0.264 301 M C 0.735 177.122 176.300 0.146 0.000 1.159 301 M CA 0.687 56.028 55.300 0.069 0.000 1.176 301 M CB 0.398 33.000 32.600 0.003 0.000 1.327 301 M HN -0.049 nan 8.290 nan 0.000 0.481 302 L N 1.863 123.148 121.223 0.103 0.000 2.821 302 L HA 0.161 4.501 4.340 0.001 0.000 0.239 302 L C -0.759 176.364 176.870 0.422 0.000 1.391 302 L CA -0.482 54.444 54.840 0.143 0.000 1.231 302 L CB -0.767 41.442 42.059 0.250 0.000 1.598 302 L HN -0.023 nan 8.230 nan 0.000 0.428 303 V N 0.680 120.862 119.914 0.447 0.000 2.398 303 V HA 0.209 4.329 4.120 0.001 0.000 0.286 303 V C 1.310 177.602 176.094 0.330 0.000 1.026 303 V CA -0.416 62.082 62.300 0.331 0.000 0.868 303 V CB 2.249 34.188 31.823 0.193 0.000 0.982 303 V HN 0.354 nan 8.190 nan 0.000 0.443 304 I N 1.504 122.161 120.570 0.144 0.000 2.179 304 I HA -0.094 4.076 4.170 0.001 0.000 0.242 304 I C 1.229 177.203 176.117 -0.239 0.000 1.088 304 I CA 1.228 62.440 61.300 -0.147 0.000 1.357 304 I CB 0.044 37.865 38.000 -0.297 0.000 1.051 304 I HN 0.663 nan 8.210 nan 0.000 0.409 305 D N 1.430 121.703 120.400 -0.211 0.000 2.348 305 D HA 0.140 4.780 4.640 0.001 0.000 0.259 305 D C 1.123 177.472 176.300 0.082 0.000 1.296 305 D CA 0.273 54.234 54.000 -0.064 0.000 0.931 305 D CB 1.252 42.059 40.800 0.011 0.000 1.067 305 D HN 0.220 nan 8.370 nan 0.000 0.503 306 A N 3.188 126.080 122.820 0.121 0.000 2.042 306 A HA -0.247 4.073 4.320 0.001 0.000 0.222 306 A C 2.162 179.819 177.584 0.122 0.000 1.167 306 A CA 2.150 54.264 52.037 0.129 0.000 0.649 306 A CB -0.478 18.600 19.000 0.131 0.000 0.809 306 A HN 0.615 nan 8.150 nan 0.000 0.457 307 S N -0.742 115.032 115.700 0.122 0.000 2.453 307 S HA -0.045 4.426 4.470 0.001 0.000 0.231 307 S C 1.412 176.067 174.600 0.091 0.000 1.005 307 S CA 1.254 59.514 58.200 0.100 0.000 0.949 307 S CB -0.172 63.087 63.200 0.099 0.000 0.774 307 S HN 0.652 nan 8.310 nan 0.000 0.510 308 K N 0.480 120.937 120.400 0.095 0.000 2.373 308 K HA 0.252 4.572 4.320 0.001 0.000 0.202 308 K C 0.566 177.222 176.600 0.093 0.000 1.025 308 K CA -0.286 56.052 56.287 0.084 0.000 1.115 308 K CB 0.405 32.951 32.500 0.077 0.000 0.858 308 K HN 0.267 nan 8.250 nan 0.000 0.525 309 R N 1.929 122.497 120.500 0.113 0.000 2.357 309 R HA 0.232 4.573 4.340 0.001 0.000 0.296 309 R C 0.008 176.379 176.300 0.119 0.000 1.052 309 R CA -0.332 55.849 56.100 0.134 0.000 0.988 309 R CB 0.589 30.998 30.300 0.182 0.000 1.025 309 R HN 0.058 nan 8.270 nan 0.000 0.469 310 I N 2.660 123.295 120.570 0.109 0.000 3.094 310 I HA -0.139 4.032 4.170 0.001 0.000 0.291 310 I C 0.486 176.675 176.117 0.120 0.000 1.250 310 I CA 0.915 62.276 61.300 0.101 0.000 1.401 310 I CB 0.764 38.815 38.000 0.084 0.000 1.343 310 I HN 0.837 nan 8.210 nan 0.000 0.599 311 S N 4.476 120.247 115.700 0.118 0.000 2.747 311 S HA 0.325 4.795 4.470 0.001 0.000 0.300 311 S C 0.794 175.482 174.600 0.147 0.000 1.121 311 S CA -0.853 57.430 58.200 0.138 0.000 0.995 311 S CB 1.681 64.955 63.200 0.123 0.000 1.113 311 S HN 0.437 nan 8.310 nan 0.000 0.547 312 V N 1.329 121.349 119.914 0.177 0.000 2.270 312 V HA -0.143 3.978 4.120 0.001 0.000 0.245 312 V C 2.089 178.267 176.094 0.140 0.000 1.043 312 V CA 2.422 64.808 62.300 0.143 0.000 1.014 312 V CB -1.372 30.523 31.823 0.121 0.000 0.645 312 V HN 0.911 nan 8.190 nan 0.000 0.447 313 D N -0.088 120.401 120.400 0.148 0.000 2.149 313 D HA -0.187 4.454 4.640 0.001 0.000 0.198 313 D C 2.152 178.536 176.300 0.140 0.000 0.990 313 D CA 1.379 55.471 54.000 0.154 0.000 0.839 313 D CB -0.179 40.703 40.800 0.136 0.000 0.948 313 D HN 0.539 nan 8.370 nan 0.000 0.460 314 E N 0.304 120.578 120.200 0.123 0.000 2.110 314 E HA -0.139 4.211 4.350 0.001 0.000 0.193 314 E C 2.164 178.849 176.600 0.142 0.000 0.988 314 E CA 0.874 57.341 56.400 0.112 0.000 0.804 314 E CB -0.088 29.673 29.700 0.102 0.000 0.745 314 E HN 0.295 nan 8.360 nan 0.000 0.458 315 A N 1.153 124.062 122.820 0.148 0.000 1.877 315 A HA -0.153 4.167 4.320 0.001 0.000 0.216 315 A C 2.159 179.875 177.584 0.219 0.000 1.186 315 A CA 1.025 53.158 52.037 0.161 0.000 0.620 315 A CB -0.662 18.408 19.000 0.116 0.000 0.822 315 A HN 0.145 nan 8.150 nan 0.000 0.443 316 L N -0.431 120.932 121.223 0.233 0.000 2.265 316 L HA -0.188 4.152 4.340 0.001 0.000 0.215 316 L C 2.151 179.177 176.870 0.260 0.000 1.117 316 L CA 0.807 55.851 54.840 0.340 0.000 0.782 316 L CB -0.290 42.028 42.059 0.432 0.000 0.914 316 L HN 0.370 nan 8.230 nan 0.000 0.441 317 Q N -1.469 118.418 119.800 0.145 0.000 2.403 317 Q HA 0.018 4.358 4.340 0.001 0.000 0.203 317 Q C 0.240 176.265 176.000 0.042 0.000 0.932 317 Q CA 0.274 56.088 55.803 0.018 0.000 0.945 317 Q CB -0.388 28.341 28.738 -0.014 0.000 1.045 317 Q HN 0.484 nan 8.270 nan 0.000 0.511 318 H N 1.311 120.408 119.070 0.046 0.000 2.764 318 H HA 0.031 4.587 4.556 0.001 0.000 0.341 318 H C -1.470 173.874 175.328 0.027 0.000 1.072 318 H CA -1.271 54.802 56.048 0.041 0.000 1.444 318 H CB 1.282 31.090 29.762 0.078 0.000 1.458 318 H HN -0.151 nan 8.280 nan 0.000 0.572 319 P HA -0.255 nan 4.420 nan 0.000 0.216 319 P C 0.741 178.067 177.300 0.044 0.000 1.154 319 P CA 1.459 64.472 63.100 -0.145 0.000 0.865 319 P CB -0.069 31.482 31.700 -0.248 0.000 0.789 320 Y N -0.903 119.520 120.300 0.205 0.000 2.509 320 Y HA -0.057 4.493 4.550 0.001 0.000 0.293 320 Y C 1.814 177.801 175.900 0.145 0.000 1.133 320 Y CA 1.022 59.205 58.100 0.139 0.000 1.283 320 Y CB -0.105 38.450 38.460 0.159 0.000 1.001 320 Y HN -0.131 nan 8.280 nan 0.000 0.555 321 I N -1.151 119.565 120.570 0.245 0.000 3.300 321 I HA -0.133 4.037 4.170 0.001 0.000 0.279 321 I C 2.085 178.274 176.117 0.119 0.000 1.172 321 I CA 0.447 61.894 61.300 0.245 0.000 1.431 321 I CB -1.221 36.996 38.000 0.362 0.000 1.240 321 I HN 0.183 nan 8.210 nan 0.000 0.453 322 N N 2.161 120.904 118.700 0.072 0.000 2.144 322 N HA -0.201 4.539 4.740 0.001 0.000 0.195 322 N C 2.088 177.505 175.510 -0.155 0.000 1.006 322 N CA 2.209 55.255 53.050 -0.007 0.000 0.880 322 N CB 0.081 38.522 38.487 -0.078 0.000 1.018 322 N HN 0.348 nan 8.380 nan 0.000 0.443 323 V N -1.551 118.138 119.914 -0.375 0.000 2.363 323 V HA -0.227 3.894 4.120 0.001 0.000 0.254 323 V C 1.462 177.156 176.094 -0.668 0.000 1.074 323 V CA 2.036 63.955 62.300 -0.634 0.000 1.069 323 V CB -1.353 29.858 31.823 -1.019 0.000 0.659 323 V HN 0.382 nan 8.190 nan 0.000 0.455 324 W N -1.875 119.250 121.300 -0.292 0.000 3.290 324 W HA 0.410 5.070 4.660 0.001 0.000 0.287 324 W C 0.922 177.103 176.519 -0.563 0.000 1.288 324 W CA -0.951 56.113 57.345 -0.469 0.000 1.725 324 W CB -0.674 28.389 29.460 -0.662 0.000 1.103 324 W HN 0.216 nan 8.180 nan 0.000 0.670 325 Y N 3.503 123.631 120.300 -0.288 0.000 2.805 325 Y HA -0.050 4.500 4.550 0.001 0.000 0.331 325 Y C -0.011 175.931 175.900 0.070 0.000 1.241 325 Y CA 0.565 58.650 58.100 -0.026 0.000 1.546 325 Y CB 0.189 38.674 38.460 0.041 0.000 1.248 325 Y HN -0.097 nan 8.280 nan 0.000 0.559 326 D N 8.754 129.070 120.400 -0.141 0.000 2.479 326 D HA 0.268 4.908 4.640 0.001 0.000 0.246 326 D C -2.016 174.173 176.300 -0.185 0.000 1.336 326 D CA -2.080 51.895 54.000 -0.042 0.000 0.967 326 D CB 1.601 42.437 40.800 0.059 0.000 1.275 326 D HN 0.203 nan 8.370 nan 0.000 0.577 327 P HA -0.292 nan 4.420 nan 0.000 0.222 327 P C 1.104 178.385 177.300 -0.032 0.000 1.154 327 P CA 1.390 64.465 63.100 -0.042 0.000 0.874 327 P CB -0.042 31.721 31.700 0.105 0.000 0.787 328 S N -1.689 114.000 115.700 -0.018 0.000 2.555 328 S HA -0.063 4.408 4.470 0.001 0.000 0.230 328 S C 1.564 176.136 174.600 -0.046 0.000 0.978 328 S CA 0.736 58.925 58.200 -0.019 0.000 0.934 328 S CB -0.632 62.558 63.200 -0.016 0.000 0.766 328 S HN 0.334 nan 8.310 nan 0.000 0.533 329 E N 0.750 120.925 120.200 -0.043 0.000 2.367 329 E HA 0.378 4.728 4.350 0.001 0.000 0.204 329 E C 1.639 178.256 176.600 0.028 0.000 0.840 329 E CA 0.455 56.841 56.400 -0.024 0.000 1.051 329 E CB -0.018 29.690 29.700 0.014 0.000 1.051 329 E HN 0.484 nan 8.360 nan 0.000 0.509 330 A N 1.924 124.678 122.820 -0.109 0.000 2.278 330 A HA -0.001 4.319 4.320 0.001 0.000 0.212 330 A C 0.213 177.795 177.584 -0.004 0.000 1.213 330 A CA 0.326 52.274 52.037 -0.148 0.000 0.840 330 A CB -0.296 18.368 19.000 -0.560 0.000 0.866 330 A HN 0.283 nan 8.150 nan 0.000 0.489 331 E N -1.407 118.817 120.200 0.041 0.000 2.595 331 E HA 0.442 4.793 4.350 0.001 0.000 0.377 331 E C -0.525 176.133 176.600 0.096 0.000 1.055 331 E CA -0.127 56.332 56.400 0.099 0.000 0.722 331 E CB -0.649 29.127 29.700 0.127 0.000 1.481 331 E HN 0.268 nan 8.360 nan 0.000 0.392 332 A N 2.654 125.554 122.820 0.134 0.000 2.298 332 A HA 0.816 5.136 4.320 0.001 0.000 0.302 332 A C -2.240 175.435 177.584 0.151 0.000 1.177 332 A CA -1.448 50.660 52.037 0.118 0.000 0.912 332 A CB 0.082 19.142 19.000 0.100 0.000 1.331 332 A HN 0.421 nan 8.150 nan 0.000 0.504 333 P HA 0.233 nan 4.420 nan 0.000 0.275 333 P C -2.600 174.808 177.300 0.181 0.000 1.276 333 P CA -0.864 62.310 63.100 0.123 0.000 0.782 333 P CB -0.090 31.661 31.700 0.085 0.000 0.851 334 P HA -0.020 nan 4.420 nan 0.000 0.264 334 P C -2.126 175.164 177.300 -0.017 0.000 1.173 334 P CA -0.588 62.517 63.100 0.009 0.000 0.761 334 P CB -0.772 30.924 31.700 -0.007 0.000 0.794 335 P HA 0.010 nan 4.420 nan 0.000 0.265 335 P C -0.123 177.150 177.300 -0.045 0.000 1.187 335 P CA 0.376 63.424 63.100 -0.087 0.000 0.766 335 P CB 0.493 32.068 31.700 -0.208 0.000 0.820 336 K N 3.716 124.110 120.400 -0.009 0.000 2.356 336 K HA 0.367 4.688 4.320 0.001 0.000 0.243 336 K C 0.054 176.651 176.600 -0.006 0.000 1.072 336 K CA -0.611 55.675 56.287 -0.002 0.000 1.014 336 K CB 0.069 32.577 32.500 0.014 0.000 1.523 336 K HN 0.497 nan 8.250 nan 0.000 0.455 337 I N 4.997 125.558 120.570 -0.014 0.000 2.363 337 I HA 0.031 4.201 4.170 0.001 0.000 0.292 337 I C -1.087 175.039 176.117 0.015 0.000 1.075 337 I CA -1.625 59.671 61.300 -0.007 0.000 1.333 337 I CB 0.544 38.536 38.000 -0.013 0.000 1.415 337 I HN 0.201 nan 8.210 nan 0.000 0.502 338 P HA -0.231 nan 4.420 nan 0.000 0.210 338 P C 0.590 177.916 177.300 0.044 0.000 1.151 338 P CA 1.597 64.717 63.100 0.034 0.000 0.949 338 P CB 0.264 31.989 31.700 0.042 0.000 0.786 339 D N -5.694 114.744 120.400 0.063 0.000 3.531 339 D HA -0.067 4.574 4.640 0.001 0.000 0.443 339 D C 1.232 177.598 176.300 0.110 0.000 0.722 339 D CA 0.129 54.172 54.000 0.073 0.000 0.931 339 D CB -0.699 40.136 40.800 0.058 0.000 1.666 339 D HN -0.040 nan 8.370 nan 0.000 0.244 340 K N 0.670 121.158 120.400 0.146 0.000 2.152 340 K HA -0.190 4.130 4.320 0.001 0.000 0.206 340 K C 1.791 178.560 176.600 0.282 0.000 1.048 340 K CA 1.173 57.604 56.287 0.239 0.000 0.933 340 K CB -0.306 32.407 32.500 0.355 0.000 0.721 340 K HN 0.200 nan 8.250 nan 0.000 0.447 341 Q N 1.442 121.370 119.800 0.213 0.000 2.152 341 Q HA -0.050 4.291 4.340 0.001 0.000 0.206 341 Q C 2.084 178.187 176.000 0.173 0.000 0.985 341 Q CA 1.104 57.023 55.803 0.195 0.000 0.863 341 Q CB -0.345 28.456 28.738 0.106 0.000 0.904 341 Q HN 0.409 nan 8.270 nan 0.000 0.422 342 L N 0.363 121.664 121.223 0.131 0.000 2.189 342 L HA -0.232 4.108 4.340 0.001 0.000 0.214 342 L C 0.713 177.656 176.870 0.122 0.000 1.097 342 L CA 1.775 56.677 54.840 0.103 0.000 0.764 342 L CB -0.475 41.628 42.059 0.074 0.000 0.900 342 L HN 0.310 nan 8.230 nan 0.000 0.436 343 D N 0.394 120.889 120.400 0.158 0.000 2.422 343 D HA -0.162 4.479 4.640 0.001 0.000 0.245 343 D C 1.029 177.475 176.300 0.243 0.000 1.102 343 D CA 0.217 54.322 54.000 0.175 0.000 0.981 343 D CB -0.027 40.856 40.800 0.140 0.000 0.877 343 D HN 0.222 nan 8.370 nan 0.000 0.522 344 E N 0.366 120.685 120.200 0.197 0.000 2.435 344 E HA -0.106 4.245 4.350 0.001 0.000 0.210 344 E C 0.681 177.370 176.600 0.149 0.000 1.321 344 E CA 0.532 57.047 56.400 0.191 0.000 1.073 344 E CB 0.042 29.820 29.700 0.130 0.000 1.086 344 E HN 0.357 nan 8.360 nan 0.000 0.512 345 R N -0.163 120.415 120.500 0.130 0.000 3.149 345 R HA 0.406 4.746 4.340 0.001 0.000 0.213 345 R C -0.183 176.170 176.300 0.088 0.000 1.639 345 R CA -0.385 55.719 56.100 0.007 0.000 0.930 345 R CB 0.872 31.058 30.300 -0.190 0.000 2.313 345 R HN -0.074 nan 8.270 nan 0.000 0.533 346 E N -0.338 119.797 120.200 -0.108 0.000 2.291 346 E HA 0.273 4.624 4.350 0.001 0.000 0.276 346 E C -1.533 174.948 176.600 -0.199 0.000 0.896 346 E CA -0.475 55.992 56.400 0.111 0.000 0.774 346 E CB 1.713 31.531 29.700 0.195 0.000 1.227 346 E HN 0.442 nan 8.360 nan 0.000 0.413 347 H N -0.735 118.159 119.070 -0.292 0.000 2.693 347 H HA 0.416 4.972 4.556 0.001 0.000 0.348 347 H C 0.000 175.227 175.328 -0.170 0.000 1.222 347 H CA -0.881 54.931 56.048 -0.393 0.000 1.270 347 H CB 0.698 29.989 29.762 -0.786 0.000 1.798 347 H HN 0.396 nan 8.280 nan 0.000 0.592 348 T N -0.896 113.672 114.554 0.024 0.000 2.913 348 T HA 0.208 4.559 4.350 0.001 0.000 0.297 348 T C 1.814 176.603 174.700 0.147 0.000 1.029 348 T CA -0.384 61.766 62.100 0.084 0.000 1.104 348 T CB 0.253 69.143 68.868 0.037 0.000 0.964 348 T HN 0.652 nan 8.240 nan 0.000 0.532 349 I N -0.151 120.549 120.570 0.216 0.000 2.195 349 I HA -0.301 3.869 4.170 0.001 0.000 0.232 349 I C 2.387 178.620 176.117 0.193 0.000 0.986 349 I CA 1.684 63.147 61.300 0.271 0.000 1.283 349 I CB -0.939 37.166 38.000 0.174 0.000 0.990 349 I HN 0.493 nan 8.210 nan 0.000 0.390 350 E N 0.916 121.160 120.200 0.073 0.000 2.136 350 E HA -0.280 4.070 4.350 0.001 0.000 0.202 350 E C 2.069 178.681 176.600 0.020 0.000 1.019 350 E CA 2.093 58.500 56.400 0.012 0.000 0.819 350 E CB -0.447 29.243 29.700 -0.016 0.000 0.739 350 E HN 0.696 nan 8.360 nan 0.000 0.458 351 E N -0.667 119.530 120.200 -0.006 0.000 2.038 351 E HA -0.199 4.151 4.350 0.001 0.000 0.195 351 E C 2.151 178.673 176.600 -0.131 0.000 1.000 351 E CA 1.289 57.624 56.400 -0.108 0.000 0.803 351 E CB -0.335 29.261 29.700 -0.172 0.000 0.750 351 E HN 0.377 nan 8.360 nan 0.000 0.448 352 W N 1.306 122.579 121.300 -0.044 0.000 2.332 352 W HA -0.182 4.478 4.660 0.001 0.000 0.321 352 W C 2.519 179.131 176.519 0.155 0.000 1.219 352 W CA 0.912 58.234 57.345 -0.037 0.000 1.277 352 W CB -0.233 29.270 29.460 0.071 0.000 1.161 352 W HN 0.008 nan 8.180 nan 0.000 0.476 353 K N 0.521 121.185 120.400 0.439 0.000 2.207 353 K HA -0.339 3.981 4.320 0.001 0.000 0.208 353 K C 1.766 178.549 176.600 0.304 0.000 1.046 353 K CA 2.163 58.600 56.287 0.251 0.000 0.929 353 K CB -0.175 32.209 32.500 -0.193 0.000 0.720 353 K HN 0.178 nan 8.250 nan 0.000 0.463 354 E N 0.172 120.479 120.200 0.178 0.000 2.005 354 E HA -0.153 4.197 4.350 0.001 0.000 0.191 354 E C 1.819 178.537 176.600 0.196 0.000 0.987 354 E CA 1.190 57.661 56.400 0.118 0.000 0.814 354 E CB -0.152 29.558 29.700 0.016 0.000 0.772 354 E HN 0.170 nan 8.360 nan 0.000 0.453 355 L N 0.945 122.260 121.223 0.153 0.000 2.081 355 L HA -0.215 4.126 4.340 0.001 0.000 0.212 355 L C 2.380 179.512 176.870 0.436 0.000 1.080 355 L CA 1.126 56.101 54.840 0.225 0.000 0.754 355 L CB -0.653 41.435 42.059 0.049 0.000 0.893 355 L HN 0.350 nan 8.230 nan 0.000 0.433 356 I N -1.492 119.409 120.570 0.551 0.000 2.142 356 I HA -0.346 3.824 4.170 0.001 0.000 0.240 356 I C 2.530 178.926 176.117 0.465 0.000 1.078 356 I CA 1.742 63.407 61.300 0.610 0.000 1.343 356 I CB -1.065 37.410 38.000 0.791 0.000 1.046 356 I HN 0.269 nan 8.210 nan 0.000 0.405 357 Y N 1.967 122.430 120.300 0.272 0.000 2.165 357 Y HA -0.345 4.205 4.550 0.001 0.000 0.286 357 Y C 2.784 178.623 175.900 -0.100 0.000 1.155 357 Y CA 2.587 60.544 58.100 -0.239 0.000 1.164 357 Y CB -0.201 37.990 38.460 -0.450 0.000 0.978 357 Y HN 0.135 nan 8.280 nan 0.000 0.513 358 K N 0.107 120.604 120.400 0.162 0.000 2.002 358 K HA -0.243 4.077 4.320 0.001 0.000 0.209 358 K C 2.093 178.718 176.600 0.042 0.000 1.048 358 K CA 1.824 58.167 56.287 0.094 0.000 0.930 358 K CB -0.345 32.232 32.500 0.129 0.000 0.714 358 K HN 0.200 nan 8.250 nan 0.000 0.438 359 E N 0.443 120.709 120.200 0.110 0.000 2.049 359 E HA -0.166 4.184 4.350 0.001 0.000 0.198 359 E C 1.871 178.478 176.600 0.012 0.000 1.007 359 E CA 1.744 58.186 56.400 0.071 0.000 0.809 359 E CB -0.391 29.357 29.700 0.080 0.000 0.749 359 E HN 0.198 nan 8.360 nan 0.000 0.450 360 V N 0.502 120.419 119.914 0.004 0.000 2.332 360 V HA -0.320 3.800 4.120 0.001 0.000 0.248 360 V C 2.353 178.388 176.094 -0.098 0.000 1.055 360 V CA 1.843 64.125 62.300 -0.029 0.000 1.038 360 V CB -0.494 31.324 31.823 -0.009 0.000 0.651 360 V HN 0.344 nan 8.190 nan 0.000 0.450 361 M N 0.906 120.380 119.600 -0.210 0.000 2.091 361 M HA -0.119 4.362 4.480 0.001 0.000 0.259 361 M C 1.960 178.225 176.300 -0.058 0.000 1.076 361 M CA 1.959 57.148 55.300 -0.186 0.000 1.111 361 M CB -1.563 30.900 32.600 -0.227 0.000 1.291 361 M HN 0.618 nan 8.290 nan 0.000 0.417 362 D N 0.067 120.451 120.400 -0.026 0.000 2.348 362 D HA -0.084 4.557 4.640 0.001 0.000 0.248 362 D C 1.453 177.758 176.300 0.009 0.000 1.142 362 D CA 0.422 54.423 54.000 0.003 0.000 0.904 362 D CB -0.065 40.745 40.800 0.017 0.000 0.901 362 D HN 0.220 nan 8.370 nan 0.000 0.523 363 L N 0.155 121.382 121.223 0.006 0.000 2.766 363 L HA 0.205 4.546 4.340 0.001 0.000 0.241 363 L C 0.703 177.595 176.870 0.037 0.000 1.080 363 L CA 0.197 55.048 54.840 0.018 0.000 0.909 363 L CB -0.223 41.841 42.059 0.009 0.000 1.277 363 L HN -0.027 nan 8.230 nan 0.000 0.510 364 E N 0.000 120.227 120.200 0.046 0.000 2.725 364 E HA 0.000 4.350 4.350 0.001 0.000 0.291 364 E CA 0.000 56.454 56.400 0.090 0.000 0.976 364 E CB 0.000 29.764 29.700 0.106 0.000 0.812 364 E HN 0.000 nan 8.360 nan 0.000 0.440