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 3ioj_1_B DATA FIRST_RESID 63 DATA SEQUENCE MVSLPRMVYP QPKVLTPCRK DVLVVTPWLA PIVWEGTFNI DILNEQFRLQ DATA SEQUENCE NTTIGLTVFA IKKYVAFLKL FLETAEKHFM VGHRVHYYVF TDQPAAVPRV DATA SEQUENCE TLGTGRQLSV LEVRAYKRWQ DVSMRRMEMI SDFCERRFLS EVDYLVCVDV DATA SEQUENCE DMEFRDHVGV EILTPLFGTL HPGFYGSSRE AFTYERRPQS QAYIPKDEGD DATA SEQUENCE FYYGGAFFGG SVQEVQRLTR ACHQAMMVDQ ANGIEAVWHD ESHLNKYLLR DATA SEQUENCE HKPTKVLSPE YLWDQQLLGW PAVLRKLRFT AVPK 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 63 M HA 0.000 nan 4.480 nan 0.000 0.227 63 M C 0.000 176.293 176.300 -0.012 0.000 1.140 63 M CA 0.000 55.288 55.300 -0.020 0.000 0.988 63 M CB 0.000 32.576 32.600 -0.040 0.000 1.302 64 V N 1.726 121.634 119.914 -0.010 0.000 3.185 64 V HA 0.629 4.754 4.120 0.009 0.000 0.305 64 V C 0.368 176.461 176.094 -0.002 0.000 1.090 64 V CA 0.292 62.591 62.300 -0.002 0.000 1.107 64 V CB 1.453 33.277 31.823 0.002 0.000 1.061 64 V HN 1.035 nan 8.190 nan 0.000 0.480 65 S N 3.017 118.719 115.700 0.004 0.000 2.562 65 S HA 0.346 4.822 4.470 0.009 0.000 0.281 65 S C -0.136 174.472 174.600 0.013 0.000 1.333 65 S CA -0.574 57.631 58.200 0.009 0.000 1.052 65 S CB -0.311 62.896 63.200 0.011 0.000 0.884 65 S HN 0.719 nan 8.310 nan 0.000 0.506 66 L N 5.035 126.270 121.223 0.019 0.000 2.453 66 L HA 0.419 4.764 4.340 0.009 0.000 0.261 66 L C -1.444 175.446 176.870 0.034 0.000 1.179 66 L CA -1.824 53.033 54.840 0.029 0.000 0.813 66 L CB 0.168 42.253 42.059 0.043 0.000 1.110 66 L HN 0.630 nan 8.230 nan 0.000 0.466 67 P HA 0.120 nan 4.420 nan 0.000 0.276 67 P C -0.900 176.426 177.300 0.043 0.000 1.261 67 P CA -0.825 62.295 63.100 0.034 0.000 0.800 67 P CB 0.548 32.267 31.700 0.032 0.000 1.066 68 R N 1.331 121.849 120.500 0.030 0.000 2.537 68 R HA 0.154 4.500 4.340 0.009 0.000 0.281 68 R C -0.556 175.769 176.300 0.040 0.000 0.988 68 R CA 0.649 56.763 56.100 0.023 0.000 1.077 68 R CB -0.246 30.057 30.300 0.005 0.000 0.932 68 R HN 0.452 nan 8.270 nan 0.000 0.409 69 M N 4.084 123.712 119.600 0.046 0.000 2.446 69 M HA 0.312 4.797 4.480 0.009 0.000 0.294 69 M C -1.313 174.953 176.300 -0.055 0.000 1.158 69 M CA -1.106 54.248 55.300 0.090 0.000 0.899 69 M CB 2.689 35.457 32.600 0.281 0.000 1.687 69 M HN 0.264 nan 8.290 nan 0.000 0.455 70 V N 3.509 123.404 119.914 -0.031 0.000 2.357 70 V HA 0.637 4.762 4.120 0.009 0.000 0.284 70 V C -1.273 174.786 176.094 -0.058 0.000 1.018 70 V CA -0.432 61.776 62.300 -0.153 0.000 0.841 70 V CB 0.838 32.618 31.823 -0.072 0.000 0.991 70 V HN 0.817 nan 8.190 nan 0.000 0.437 71 Y N 3.562 123.863 120.300 0.003 0.000 2.689 71 Y HA 0.825 5.380 4.550 0.009 0.000 0.333 71 Y C -2.963 172.936 175.900 -0.002 0.000 1.208 71 Y CA -3.347 54.754 58.100 0.001 0.000 1.055 71 Y CB 0.056 38.519 38.460 0.004 0.000 1.304 71 Y HN 0.410 nan 8.280 nan 0.000 0.455 72 P HA 0.087 nan 4.420 nan 0.000 0.265 72 P C -0.894 176.521 177.300 0.191 0.000 1.193 72 P CA -0.222 62.958 63.100 0.134 0.000 0.765 72 P CB 0.637 32.397 31.700 0.099 0.000 0.823 73 Q N 4.075 123.925 119.800 0.083 0.000 2.311 73 Q HA 0.137 4.482 4.340 0.009 0.000 0.272 73 Q C -1.983 174.073 176.000 0.094 0.000 1.012 73 Q CA -1.603 54.253 55.803 0.087 0.000 0.891 73 Q CB 0.174 28.928 28.738 0.028 0.000 1.201 73 Q HN 0.293 nan 8.270 nan 0.000 0.391 74 P HA 0.102 nan 4.420 nan 0.000 0.271 74 P C -1.293 176.035 177.300 0.046 0.000 1.216 74 P CA 0.110 63.251 63.100 0.070 0.000 0.776 74 P CB 0.545 32.288 31.700 0.073 0.000 0.881 75 K N 2.372 122.790 120.400 0.030 0.000 2.367 75 K HA 0.180 4.506 4.320 0.009 0.000 0.263 75 K C 1.002 177.612 176.600 0.017 0.000 1.000 75 K CA -0.687 55.612 56.287 0.020 0.000 0.891 75 K CB 1.715 34.222 32.500 0.013 0.000 1.117 75 K HN 0.075 nan 8.250 nan 0.000 0.443 76 V N 2.774 122.698 119.914 0.018 0.000 2.453 76 V HA -0.230 3.896 4.120 0.009 0.000 0.252 76 V C 1.652 177.753 176.094 0.011 0.000 1.068 76 V CA 1.735 64.044 62.300 0.016 0.000 1.070 76 V CB -0.297 31.536 31.823 0.016 0.000 0.664 76 V HN 0.595 nan 8.190 nan 0.000 0.461 77 L N -0.699 120.528 121.223 0.008 0.000 2.700 77 L HA 0.204 4.549 4.340 0.009 0.000 0.234 77 L C 0.136 177.006 176.870 0.001 0.000 1.156 77 L CA 0.152 54.995 54.840 0.004 0.000 0.946 77 L CB 0.137 42.198 42.059 0.004 0.000 1.216 77 L HN 0.218 nan 8.230 nan 0.000 0.493 78 T N 0.468 115.023 114.554 0.001 0.000 3.009 78 T HA 0.343 4.698 4.350 0.009 0.000 0.346 78 T C -2.411 172.286 174.700 -0.006 0.000 1.092 78 T CA -1.187 60.911 62.100 -0.004 0.000 1.080 78 T CB 1.477 70.343 68.868 -0.005 0.000 1.037 78 T HN -0.175 nan 8.240 nan 0.000 0.487 79 P HA 0.081 nan 4.420 nan 0.000 0.267 79 P C 1.157 178.443 177.300 -0.023 0.000 1.200 79 P CA -0.479 62.612 63.100 -0.015 0.000 0.772 79 P CB 0.392 32.078 31.700 -0.022 0.000 0.855 80 C N 1.200 120.486 119.300 -0.023 0.000 2.457 80 C HA 0.146 4.612 4.460 0.009 0.000 0.278 80 C C 0.786 175.743 174.990 -0.056 0.000 1.309 80 C CA 0.265 59.263 59.018 -0.034 0.000 1.735 80 C CB -0.779 26.947 27.740 -0.023 0.000 1.992 80 C HN 0.396 nan 8.230 nan 0.000 0.493 81 R N 1.009 121.467 120.500 -0.069 0.000 2.575 81 R HA 0.369 4.714 4.340 0.009 0.000 0.293 81 R C -0.362 175.870 176.300 -0.113 0.000 0.983 81 R CA -0.148 55.880 56.100 -0.121 0.000 0.887 81 R CB 1.375 31.555 30.300 -0.200 0.000 1.184 81 R HN 0.467 nan 8.270 nan 0.000 0.445 82 K N 0.452 120.786 120.400 -0.110 0.000 2.373 82 K HA 0.026 4.351 4.320 0.009 0.000 0.200 82 K C 0.375 176.912 176.600 -0.104 0.000 1.054 82 K CA 0.193 56.428 56.287 -0.086 0.000 1.065 82 K CB 0.715 33.180 32.500 -0.059 0.000 0.886 82 K HN 0.477 nan 8.250 nan 0.000 0.546 83 D N 0.726 121.033 120.400 -0.155 0.000 2.354 83 D HA -0.037 4.608 4.640 0.009 0.000 0.209 83 D C 0.691 176.857 176.300 -0.222 0.000 1.015 83 D CA 0.171 54.075 54.000 -0.160 0.000 0.867 83 D CB 0.131 40.835 40.800 -0.160 0.000 0.933 83 D HN 0.017 nan 8.370 nan 0.000 0.520 84 V N -2.455 117.265 119.914 -0.323 0.000 3.078 84 V HA 0.514 4.640 4.120 0.009 0.000 0.311 84 V C -0.690 175.284 176.094 -0.200 0.000 1.138 84 V CA -1.561 60.495 62.300 -0.408 0.000 1.007 84 V CB 2.053 33.160 31.823 -1.194 0.000 1.045 84 V HN -0.024 nan 8.190 nan 0.000 0.432 85 L N 3.422 124.646 121.223 0.001 0.000 2.361 85 L HA 0.510 4.855 4.340 0.009 0.000 0.278 85 L C 0.896 177.891 176.870 0.209 0.000 1.113 85 L CA 0.829 55.739 54.840 0.116 0.000 0.849 85 L CB 1.474 43.659 42.059 0.210 0.000 1.155 85 L HN 0.908 nan 8.230 nan 0.000 0.452 86 V N 3.576 123.573 119.914 0.138 0.000 3.528 86 V HA 0.406 4.532 4.120 0.009 0.000 0.294 86 V C 0.126 176.295 176.094 0.125 0.000 1.404 86 V CA 0.195 62.618 62.300 0.205 0.000 1.065 86 V CB 0.375 32.282 31.823 0.141 0.000 0.904 86 V HN 0.482 nan 8.190 nan 0.000 0.435 87 V N 1.304 121.260 119.914 0.070 0.000 2.851 87 V HA 0.663 4.789 4.120 0.009 0.000 0.307 87 V C 0.235 176.289 176.094 -0.067 0.000 1.129 87 V CA 0.469 62.764 62.300 -0.008 0.000 0.932 87 V CB 2.441 34.260 31.823 -0.008 0.000 1.024 87 V HN 0.679 nan 8.190 nan 0.000 0.426 88 T N 3.820 118.227 114.554 -0.244 0.000 2.788 88 T HA 0.443 4.798 4.350 0.009 0.000 0.287 88 T C -1.998 172.451 174.700 -0.418 0.000 1.007 88 T CA -1.216 60.596 62.100 -0.480 0.000 1.005 88 T CB 1.254 69.304 68.868 -1.363 0.000 1.012 88 T HN 0.536 nan 8.240 nan 0.000 0.530 89 P HA 0.131 nan 4.420 nan 0.000 0.237 89 P C 0.313 177.685 177.300 0.119 0.000 1.178 89 P CA 0.371 63.457 63.100 -0.023 0.000 0.766 89 P CB -0.292 31.473 31.700 0.108 0.000 0.876 90 W N -1.503 119.862 121.300 0.109 0.000 3.223 90 W HA 0.507 5.172 4.660 0.009 0.000 0.389 90 W C -0.205 176.370 176.519 0.093 0.000 1.118 90 W CA -0.570 56.828 57.345 0.089 0.000 1.902 90 W CB -0.845 28.667 29.460 0.087 0.000 1.094 90 W HN -0.339 nan 8.180 nan 0.000 0.666 91 L N 0.576 121.752 121.223 -0.079 0.000 3.730 91 L HA -0.242 4.103 4.340 0.009 0.000 0.410 91 L C 0.492 177.344 176.870 -0.031 0.000 1.234 91 L CA 0.547 55.368 54.840 -0.032 0.000 0.911 91 L CB -2.155 39.939 42.059 0.058 0.000 1.942 91 L HN 0.402 nan 8.230 nan 0.000 0.860 92 A N -0.345 122.365 122.820 -0.185 0.000 2.290 92 A HA 0.780 5.106 4.320 0.009 0.000 0.310 92 A C -2.180 175.361 177.584 -0.070 0.000 1.202 92 A CA -1.420 50.591 52.037 -0.042 0.000 0.837 92 A CB 0.682 19.730 19.000 0.079 0.000 1.139 92 A HN 0.009 nan 8.150 nan 0.000 0.509 93 P HA 0.209 nan 4.420 nan 0.000 0.268 93 P C -0.761 176.522 177.300 -0.028 0.000 1.205 93 P CA 0.337 63.436 63.100 -0.002 0.000 0.771 93 P CB 0.420 32.127 31.700 0.012 0.000 0.858 94 I N 2.411 122.984 120.570 0.005 0.000 2.330 94 I HA 0.177 4.352 4.170 0.009 0.000 0.289 94 I C -0.191 175.901 176.117 -0.042 0.000 1.001 94 I CA -0.999 60.264 61.300 -0.061 0.000 1.193 94 I CB 1.423 39.434 38.000 0.019 0.000 1.345 94 I HN -0.039 nan 8.210 nan 0.000 0.461 95 V N 6.355 126.134 119.914 -0.226 0.000 2.372 95 V HA 0.170 4.295 4.120 0.009 0.000 0.261 95 V C -0.633 175.419 176.094 -0.071 0.000 1.055 95 V CA -0.213 62.025 62.300 -0.103 0.000 0.930 95 V CB -0.372 31.269 31.823 -0.304 0.000 1.031 95 V HN 0.579 nan 8.190 nan 0.000 0.479 96 W N 1.885 123.302 121.300 0.195 0.000 2.799 96 W HA 0.583 5.249 4.660 0.010 0.000 0.349 96 W C 0.161 176.782 176.519 0.170 0.000 1.100 96 W CA -0.995 56.447 57.345 0.162 0.000 1.174 96 W CB 1.119 30.610 29.460 0.052 0.000 1.427 96 W HN 0.422 nan 8.180 nan 0.000 0.547 97 E N 0.665 121.068 120.200 0.338 0.000 2.415 97 E HA 0.360 4.715 4.350 0.009 0.000 0.263 97 E C 1.022 177.595 176.600 -0.044 0.000 0.995 97 E CA 1.982 58.408 56.400 0.043 0.000 0.915 97 E CB 0.393 30.108 29.700 0.024 0.000 0.951 97 E HN 0.673 nan 8.360 nan 0.000 0.449 98 G N 2.797 111.441 108.800 -0.260 0.000 2.232 98 G HA2 -0.320 3.646 3.960 0.009 0.000 0.226 98 G HA3 -0.320 3.646 3.960 0.009 0.000 0.226 98 G C 0.994 175.811 174.900 -0.137 0.000 0.996 98 G CA 0.691 45.681 45.100 -0.183 0.000 0.626 98 G HN 0.805 nan 8.290 nan 0.000 0.509 99 T N -1.128 113.388 114.554 -0.062 0.000 3.067 99 T HA 0.528 4.884 4.350 0.009 0.000 0.257 99 T C 0.709 175.479 174.700 0.117 0.000 1.105 99 T CA 1.037 63.187 62.100 0.084 0.000 1.104 99 T CB -0.180 68.833 68.868 0.240 0.000 0.925 99 T HN 1.361 nan 8.240 nan 0.000 0.498 100 F N -0.033 119.923 119.950 0.011 0.000 2.576 100 F HA 0.706 5.240 4.527 0.012 0.000 0.313 100 F C -0.850 174.920 175.800 -0.051 0.000 1.078 100 F CA -1.974 56.015 58.000 -0.019 0.000 0.921 100 F CB 1.092 40.086 39.000 -0.009 0.000 1.232 100 F HN -0.222 nan 8.300 nan 0.000 0.459 101 N N 3.220 121.972 118.700 0.087 0.000 2.485 101 N HA 0.143 4.889 4.740 0.009 0.000 0.243 101 N C 0.351 175.921 175.510 0.100 0.000 0.987 101 N CA -0.299 52.735 53.050 -0.028 0.000 0.940 101 N CB 1.216 39.587 38.487 -0.193 0.000 1.122 101 N HN 0.935 nan 8.380 nan 0.000 0.509 102 I N 3.271 123.934 120.570 0.154 0.000 2.614 102 I HA -0.141 4.035 4.170 0.009 0.000 0.258 102 I C 1.176 177.350 176.117 0.094 0.000 1.189 102 I CA 1.182 62.597 61.300 0.192 0.000 1.462 102 I CB 0.032 38.106 38.000 0.125 0.000 1.092 102 I HN 0.477 nan 8.210 nan 0.000 0.442 103 D N 0.430 120.851 120.400 0.036 0.000 2.117 103 D HA -0.146 4.499 4.640 0.009 0.000 0.198 103 D C 2.322 178.640 176.300 0.031 0.000 0.982 103 D CA 1.599 55.619 54.000 0.034 0.000 0.828 103 D CB -0.157 40.656 40.800 0.022 0.000 0.967 103 D HN 0.390 nan 8.370 nan 0.000 0.464 104 I N 0.658 121.211 120.570 -0.028 0.000 2.202 104 I HA -0.222 3.954 4.170 0.009 0.000 0.242 104 I C 2.462 178.604 176.117 0.042 0.000 1.091 104 I CA 0.704 61.986 61.300 -0.030 0.000 1.368 104 I CB -0.210 37.711 38.000 -0.132 0.000 1.058 104 I HN -0.044 nan 8.210 nan 0.000 0.410 105 L N 0.405 121.677 121.223 0.082 0.000 2.017 105 L HA -0.206 4.139 4.340 0.009 0.000 0.208 105 L C 2.375 179.399 176.870 0.256 0.000 1.073 105 L CA 1.203 56.143 54.840 0.166 0.000 0.745 105 L CB -0.821 41.322 42.059 0.140 0.000 0.894 105 L HN 0.297 nan 8.230 nan 0.000 0.432 106 N N -0.090 118.738 118.700 0.213 0.000 2.094 106 N HA -0.199 4.546 4.740 0.009 0.000 0.191 106 N C 1.776 177.430 175.510 0.240 0.000 1.023 106 N CA 1.201 54.423 53.050 0.288 0.000 0.857 106 N CB -0.200 38.415 38.487 0.213 0.000 1.013 106 N HN 0.330 nan 8.380 nan 0.000 0.426 107 E N 1.238 121.520 120.200 0.136 0.000 2.038 107 E HA -0.182 4.173 4.350 0.009 0.000 0.195 107 E C 1.969 178.613 176.600 0.073 0.000 1.000 107 E CA 0.983 57.435 56.400 0.088 0.000 0.803 107 E CB -0.258 29.477 29.700 0.059 0.000 0.750 107 E HN 0.537 nan 8.360 nan 0.000 0.448 108 Q N -0.596 119.227 119.800 0.038 0.000 2.061 108 Q HA -0.153 4.192 4.340 0.009 0.000 0.204 108 Q C 2.161 178.064 176.000 -0.162 0.000 0.984 108 Q CA 1.507 57.249 55.803 -0.103 0.000 0.846 108 Q CB -0.230 28.378 28.738 -0.218 0.000 0.902 108 Q HN 0.250 nan 8.270 nan 0.000 0.421 109 F N -0.007 119.973 119.950 0.050 0.000 2.234 109 F HA -0.052 4.477 4.527 0.004 0.000 0.296 109 F C 2.431 178.319 175.800 0.147 0.000 1.089 109 F CA 0.507 58.541 58.000 0.057 0.000 1.343 109 F CB 0.081 39.029 39.000 -0.087 0.000 1.040 109 F HN -0.083 nan 8.300 nan 0.000 0.498 110 R N 0.535 121.254 120.500 0.366 0.000 2.096 110 R HA -0.089 4.256 4.340 0.009 0.000 0.235 110 R C 2.201 178.571 176.300 0.117 0.000 1.127 110 R CA 1.031 57.259 56.100 0.213 0.000 0.968 110 R CB -1.180 29.168 30.300 0.080 0.000 0.861 110 R HN 0.345 nan 8.270 nan 0.000 0.440 111 L N 0.799 122.070 121.223 0.080 0.000 2.191 111 L HA -0.155 4.191 4.340 0.009 0.000 0.212 111 L C 1.762 178.656 176.870 0.041 0.000 1.103 111 L CA 1.196 56.061 54.840 0.041 0.000 0.769 111 L CB -0.206 41.863 42.059 0.017 0.000 0.908 111 L HN 0.193 nan 8.230 nan 0.000 0.438 112 Q N -0.731 119.102 119.800 0.055 0.000 2.320 112 Q HA 0.037 4.382 4.340 0.009 0.000 0.201 112 Q C 0.051 176.114 176.000 0.104 0.000 0.910 112 Q CA -0.244 55.596 55.803 0.062 0.000 0.946 112 Q CB 0.151 28.917 28.738 0.046 0.000 1.062 112 Q HN 0.290 nan 8.270 nan 0.000 0.503 113 N N 2.104 120.873 118.700 0.116 0.000 2.705 113 N HA -0.123 4.622 4.740 0.009 0.000 0.255 113 N C -1.210 174.391 175.510 0.153 0.000 1.008 113 N CA 0.793 53.913 53.050 0.117 0.000 0.742 113 N CB -0.705 37.828 38.487 0.077 0.000 0.906 113 N HN 0.200 nan 8.380 nan 0.000 0.541 114 T N 1.169 115.858 114.554 0.225 0.000 2.888 114 T HA 0.147 4.502 4.350 0.009 0.000 0.301 114 T C 0.555 175.369 174.700 0.190 0.000 1.001 114 T CA 0.343 62.598 62.100 0.259 0.000 1.147 114 T CB 0.815 69.901 68.868 0.363 0.000 0.931 114 T HN 0.107 nan 8.240 nan 0.000 0.541 115 T N 4.267 118.925 114.554 0.173 0.000 2.771 115 T HA 0.531 4.886 4.350 0.009 0.000 0.281 115 T C -0.047 174.743 174.700 0.150 0.000 0.982 115 T CA -0.508 61.672 62.100 0.133 0.000 0.978 115 T CB 0.406 69.350 68.868 0.127 0.000 0.930 115 T HN 0.315 nan 8.240 nan 0.000 0.447 116 I N 2.731 123.354 120.570 0.088 0.000 2.339 116 I HA 0.494 4.670 4.170 0.009 0.000 0.290 116 I C 0.915 177.099 176.117 0.112 0.000 0.994 116 I CA -0.319 61.039 61.300 0.097 0.000 1.191 116 I CB 1.505 39.478 38.000 -0.044 0.000 1.343 116 I HN 0.684 nan 8.210 nan 0.000 0.458 117 G N 5.873 114.755 108.800 0.136 0.000 2.372 117 G HA2 0.571 4.536 3.960 0.009 0.000 0.283 117 G HA3 0.571 4.536 3.960 0.009 0.000 0.283 117 G C -1.240 173.716 174.900 0.093 0.000 1.177 117 G CA -0.325 44.851 45.100 0.126 0.000 0.842 117 G HN 0.451 nan 8.290 nan 0.000 0.503 118 L N 2.510 123.774 121.223 0.069 0.000 2.343 118 L HA 0.603 4.948 4.340 0.009 0.000 0.278 118 L C 0.535 177.464 176.870 0.099 0.000 0.996 118 L CA -0.551 54.300 54.840 0.018 0.000 0.831 118 L CB 1.788 43.764 42.059 -0.138 0.000 1.232 118 L HN 0.633 nan 8.230 nan 0.000 0.413 119 T N 2.110 116.687 114.554 0.038 0.000 2.875 119 T HA 0.751 5.106 4.350 0.009 0.000 0.284 119 T C -0.568 174.184 174.700 0.087 0.000 0.995 119 T CA -0.709 61.465 62.100 0.123 0.000 1.060 119 T CB 1.638 70.600 68.868 0.157 0.000 0.967 119 T HN 0.591 nan 8.240 nan 0.000 0.476 120 V N 3.310 123.271 119.914 0.078 0.000 2.891 120 V HA 0.644 4.769 4.120 0.009 0.000 0.304 120 V C -1.960 174.121 176.094 -0.022 0.000 1.171 120 V CA -1.147 61.139 62.300 -0.024 0.000 0.943 120 V CB 1.815 33.418 31.823 -0.366 0.000 1.037 120 V HN 0.916 nan 8.190 nan 0.000 0.427 121 F N 4.866 124.792 119.950 -0.041 0.000 2.427 121 F HA 0.807 5.338 4.527 0.006 0.000 0.346 121 F C 0.619 176.422 175.800 0.004 0.000 1.120 121 F CA -0.202 57.805 58.000 0.011 0.000 1.033 121 F CB 2.110 41.066 39.000 -0.073 0.000 1.126 121 F HN 0.638 nan 8.300 nan 0.000 0.462 122 A N 5.637 128.563 122.820 0.177 0.000 3.030 122 A HA 0.601 4.927 4.320 0.009 0.000 0.335 122 A C -0.870 176.828 177.584 0.190 0.000 1.089 122 A CA -0.409 51.740 52.037 0.187 0.000 0.807 122 A CB -0.294 18.779 19.000 0.120 0.000 1.099 122 A HN 0.519 nan 8.150 nan 0.000 0.474 123 I N 1.743 122.432 120.570 0.198 0.000 2.392 123 I HA 0.334 4.509 4.170 0.009 0.000 0.295 123 I C 0.844 177.076 176.117 0.192 0.000 0.985 123 I CA -0.072 61.330 61.300 0.170 0.000 1.221 123 I CB 1.000 39.092 38.000 0.154 0.000 1.366 123 I HN 0.825 nan 8.210 nan 0.000 0.467 124 K N 3.654 124.151 120.400 0.161 0.000 1.844 124 K HA -0.279 4.046 4.320 0.009 0.000 0.160 124 K C 1.114 177.829 176.600 0.192 0.000 1.448 124 K CA 1.462 57.845 56.287 0.161 0.000 0.446 124 K CB -0.720 31.883 32.500 0.171 0.000 0.635 124 K HN 0.528 nan 8.250 nan 0.000 0.848 125 K N 0.380 120.917 120.400 0.229 0.000 2.362 125 K HA -0.085 4.240 4.320 0.009 0.000 0.200 125 K C 1.953 178.640 176.600 0.145 0.000 1.046 125 K CA 1.394 57.765 56.287 0.140 0.000 0.952 125 K CB -0.118 32.433 32.500 0.086 0.000 0.753 125 K HN 0.333 nan 8.250 nan 0.000 0.466 126 Y N 0.866 121.253 120.300 0.144 0.000 2.639 126 Y HA -0.165 4.391 4.550 0.009 0.000 0.297 126 Y C 2.140 178.164 175.900 0.206 0.000 1.151 126 Y CA 0.189 58.465 58.100 0.294 0.000 1.335 126 Y CB -0.269 38.371 38.460 0.299 0.000 0.994 126 Y HN -0.097 nan 8.280 nan 0.000 0.548 127 V N -2.587 117.450 119.914 0.205 0.000 2.568 127 V HA -0.266 3.860 4.120 0.009 0.000 0.253 127 V C 2.252 178.361 176.094 0.025 0.000 1.072 127 V CA 1.495 63.859 62.300 0.108 0.000 1.084 127 V CB -1.344 30.517 31.823 0.063 0.000 0.676 127 V HN 0.330 nan 8.190 nan 0.000 0.469 128 A N -0.185 122.575 122.820 -0.100 0.000 2.125 128 A HA 0.021 4.346 4.320 0.009 0.000 0.219 128 A C 1.857 179.269 177.584 -0.286 0.000 1.156 128 A CA 1.645 53.531 52.037 -0.252 0.000 0.671 128 A CB -0.891 17.857 19.000 -0.421 0.000 0.794 128 A HN 0.617 nan 8.150 nan 0.000 0.459 129 F N -0.805 119.140 119.950 -0.009 0.000 2.743 129 F HA 0.159 4.692 4.527 0.009 0.000 0.297 129 F C 1.768 177.611 175.800 0.073 0.000 1.131 129 F CA 0.137 58.146 58.000 0.015 0.000 1.426 129 F CB -0.099 38.904 39.000 0.005 0.000 1.116 129 F HN 0.102 nan 8.300 nan 0.000 0.583 130 L N 0.176 121.512 121.223 0.189 0.000 2.093 130 L HA -0.215 4.131 4.340 0.009 0.000 0.208 130 L C 2.583 179.553 176.870 0.168 0.000 1.085 130 L CA 1.389 56.324 54.840 0.157 0.000 0.755 130 L CB -0.475 41.626 42.059 0.069 0.000 0.904 130 L HN 0.083 nan 8.230 nan 0.000 0.435 131 K N 0.354 120.816 120.400 0.104 0.000 2.009 131 K HA -0.248 4.077 4.320 0.009 0.000 0.210 131 K C 2.164 178.827 176.600 0.104 0.000 1.049 131 K CA 1.664 57.993 56.287 0.071 0.000 0.929 131 K CB -0.160 32.359 32.500 0.032 0.000 0.714 131 K HN 0.075 nan 8.250 nan 0.000 0.440 132 L N 0.715 122.020 121.223 0.136 0.000 2.056 132 L HA -0.073 4.273 4.340 0.009 0.000 0.207 132 L C 2.047 179.043 176.870 0.209 0.000 1.078 132 L CA 1.448 56.377 54.840 0.149 0.000 0.749 132 L CB -0.646 41.499 42.059 0.144 0.000 0.901 132 L HN 0.262 nan 8.230 nan 0.000 0.433 133 F N -0.235 119.797 119.950 0.137 0.000 2.065 133 F HA -0.286 4.246 4.527 0.007 0.000 0.298 133 F C 2.046 177.947 175.800 0.169 0.000 1.112 133 F CA 2.189 60.302 58.000 0.189 0.000 1.212 133 F CB -0.274 38.822 39.000 0.161 0.000 0.975 133 F HN 0.048 nan 8.300 nan 0.000 0.476 134 L N -0.062 121.309 121.223 0.247 0.000 2.056 134 L HA -0.172 4.173 4.340 0.009 0.000 0.207 134 L C 2.390 179.215 176.870 -0.075 0.000 1.078 134 L CA 1.612 56.433 54.840 -0.031 0.000 0.749 134 L CB -0.821 41.175 42.059 -0.105 0.000 0.901 134 L HN 0.174 nan 8.230 nan 0.000 0.433 135 E N -0.240 119.959 120.200 -0.002 0.000 2.077 135 E HA -0.211 4.144 4.350 0.009 0.000 0.193 135 E C 2.150 178.753 176.600 0.005 0.000 0.989 135 E CA 1.913 58.311 56.400 -0.003 0.000 0.800 135 E CB -0.147 29.566 29.700 0.020 0.000 0.746 135 E HN 0.604 nan 8.360 nan 0.000 0.452 136 T N -1.011 113.581 114.554 0.063 0.000 2.904 136 T HA 0.064 4.419 4.350 0.009 0.000 0.267 136 T C 2.114 176.851 174.700 0.062 0.000 1.059 136 T CA 0.759 62.950 62.100 0.151 0.000 1.137 136 T CB -0.126 68.923 68.868 0.300 0.000 0.879 136 T HN 0.144 nan 8.240 nan 0.000 0.467 137 A N 2.094 124.842 122.820 -0.121 0.000 1.908 137 A HA -0.135 4.191 4.320 0.009 0.000 0.218 137 A C 2.435 179.897 177.584 -0.203 0.000 1.181 137 A CA 1.557 53.275 52.037 -0.531 0.000 0.627 137 A CB -0.626 18.103 19.000 -0.452 0.000 0.818 137 A HN 0.454 nan 8.150 nan 0.000 0.445 138 E N 0.067 120.226 120.200 -0.069 0.000 2.153 138 E HA -0.161 4.194 4.350 0.009 0.000 0.194 138 E C 1.857 178.392 176.600 -0.107 0.000 0.988 138 E CA 1.280 57.664 56.400 -0.026 0.000 0.811 138 E CB -0.213 29.479 29.700 -0.014 0.000 0.746 138 E HN 0.696 nan 8.360 nan 0.000 0.466 139 K N -0.705 119.580 120.400 -0.191 0.000 2.243 139 K HA -0.020 4.306 4.320 0.009 0.000 0.201 139 K C 1.547 177.851 176.600 -0.493 0.000 1.051 139 K CA 0.744 56.805 56.287 -0.377 0.000 0.970 139 K CB 0.243 32.424 32.500 -0.531 0.000 0.755 139 K HN 0.175 nan 8.250 nan 0.000 0.465 140 H N -2.300 116.716 119.070 -0.091 0.000 3.400 140 H HA 0.101 4.662 4.556 0.008 0.000 0.251 140 H C -0.613 174.581 175.328 -0.223 0.000 1.040 140 H CA -0.287 55.706 56.048 -0.092 0.000 1.175 140 H CB 0.444 30.226 29.762 0.033 0.000 1.487 140 H HN -0.024 nan 8.280 nan 0.000 0.505 141 F N 3.523 123.205 119.950 -0.447 0.000 2.371 141 F HA 0.287 4.818 4.527 0.006 0.000 0.363 141 F C 0.646 176.245 175.800 -0.335 0.000 1.122 141 F CA -0.688 56.984 58.000 -0.547 0.000 1.129 141 F CB 0.419 38.884 39.000 -0.891 0.000 1.173 141 F HN -0.047 nan 8.300 nan 0.000 0.489 142 M N 4.720 123.839 119.600 -0.800 0.000 2.503 142 M HA -0.183 4.302 4.480 0.009 0.000 0.199 142 M C -0.501 175.672 176.300 -0.211 0.000 0.466 142 M CA 0.341 55.267 55.300 -0.623 0.000 0.510 142 M CB -2.889 29.152 32.600 -0.932 0.000 1.858 142 M HN 0.175 nan 8.290 nan 0.000 0.799 143 V N 0.493 120.322 119.914 -0.142 0.000 2.540 143 V HA 0.365 4.490 4.120 0.009 0.000 0.297 143 V C 1.719 177.780 176.094 -0.056 0.000 1.024 143 V CA 1.616 63.873 62.300 -0.073 0.000 1.105 143 V CB 0.738 32.532 31.823 -0.049 0.000 0.938 143 V HN 0.947 nan 8.190 nan 0.000 0.482 144 G N 3.335 112.069 108.800 -0.110 0.000 2.213 144 G HA2 -0.170 3.795 3.960 0.009 0.000 0.226 144 G HA3 -0.170 3.795 3.960 0.009 0.000 0.226 144 G C 0.159 174.831 174.900 -0.381 0.000 0.992 144 G CA -0.014 44.952 45.100 -0.223 0.000 0.632 144 G HN 0.713 nan 8.290 nan 0.000 0.511 145 H N 0.227 119.236 119.070 -0.101 0.000 2.595 145 H HA 0.496 5.058 4.556 0.010 0.000 0.346 145 H C 0.396 175.665 175.328 -0.098 0.000 1.181 145 H CA -0.696 55.294 56.048 -0.096 0.000 1.242 145 H CB 0.902 30.574 29.762 -0.150 0.000 1.652 145 H HN 0.102 nan 8.280 nan 0.000 0.548 146 R N 1.101 121.639 120.500 0.065 0.000 2.401 146 R HA 0.279 4.624 4.340 0.009 0.000 0.299 146 R C -0.803 175.485 176.300 -0.021 0.000 1.064 146 R CA -0.228 55.878 56.100 0.011 0.000 1.000 146 R CB 0.485 30.807 30.300 0.036 0.000 0.973 146 R HN 0.187 nan 8.270 nan 0.000 0.438 147 V N 3.105 122.969 119.914 -0.084 0.000 2.656 147 V HA 0.227 4.352 4.120 0.009 0.000 0.307 147 V C -0.766 175.208 176.094 -0.199 0.000 1.051 147 V CA -0.782 61.424 62.300 -0.156 0.000 0.893 147 V CB 1.886 33.545 31.823 -0.273 0.000 0.999 147 V HN 0.777 nan 8.190 nan 0.000 0.426 148 H N 3.415 122.312 119.070 -0.289 0.000 2.800 148 H HA 0.537 5.100 4.556 0.011 0.000 0.322 148 H C -1.417 173.597 175.328 -0.522 0.000 0.979 148 H CA -0.537 55.281 56.048 -0.383 0.000 1.277 148 H CB 0.870 30.437 29.762 -0.326 0.000 1.484 148 H HN 0.627 nan 8.280 nan 0.000 0.512 149 Y N 3.822 124.055 120.300 -0.112 0.000 2.304 149 Y HA 0.151 4.707 4.550 0.011 0.000 0.328 149 Y C -0.613 175.112 175.900 -0.292 0.000 1.123 149 Y CA -0.284 57.742 58.100 -0.122 0.000 1.218 149 Y CB 0.666 39.102 38.460 -0.041 0.000 1.207 149 Y HN 0.564 nan 8.280 nan 0.000 0.495 150 Y N 1.593 121.959 120.300 0.109 0.000 2.338 150 Y HA 0.475 5.031 4.550 0.011 0.000 0.328 150 Y C -0.693 175.098 175.900 -0.181 0.000 0.965 150 Y CA -1.100 56.939 58.100 -0.103 0.000 1.208 150 Y CB 1.267 39.599 38.460 -0.212 0.000 1.132 150 Y HN 0.234 nan 8.280 nan 0.000 0.469 151 V N 5.337 125.186 119.914 -0.108 0.000 2.333 151 V HA 0.256 4.381 4.120 0.009 0.000 0.274 151 V C -0.457 175.465 176.094 -0.286 0.000 1.028 151 V CA -0.803 61.414 62.300 -0.139 0.000 0.851 151 V CB 0.017 31.788 31.823 -0.086 0.000 1.000 151 V HN 0.523 nan 8.190 nan 0.000 0.456 152 F N 3.461 123.152 119.950 -0.432 0.000 2.424 152 F HA 0.580 5.111 4.527 0.006 0.000 0.356 152 F C 0.687 176.342 175.800 -0.242 0.000 1.110 152 F CA 0.274 57.967 58.000 -0.513 0.000 1.161 152 F CB 1.583 39.848 39.000 -1.225 0.000 1.115 152 F HN 0.463 nan 8.300 nan 0.000 0.507 153 T N 1.594 116.164 114.554 0.026 0.000 2.889 153 T HA 0.159 4.514 4.350 0.009 0.000 0.315 153 T C 0.019 174.761 174.700 0.071 0.000 1.291 153 T CA -0.787 61.354 62.100 0.068 0.000 1.028 153 T CB 1.148 70.037 68.868 0.035 0.000 1.235 153 T HN 0.646 nan 8.240 nan 0.000 0.491 154 D N 1.881 122.333 120.400 0.085 0.000 2.340 154 D HA 0.046 4.691 4.640 0.009 0.000 0.220 154 D C 0.245 176.572 176.300 0.045 0.000 1.039 154 D CA 0.245 54.284 54.000 0.065 0.000 0.866 154 D CB 0.350 41.191 40.800 0.069 0.000 0.913 154 D HN 0.584 nan 8.370 nan 0.000 0.523 155 Q N 0.386 120.211 119.800 0.042 0.000 3.064 155 Q HA 0.253 4.599 4.340 0.009 0.000 0.258 155 Q C -2.173 173.837 176.000 0.017 0.000 0.972 155 Q CA -1.614 54.206 55.803 0.030 0.000 0.761 155 Q CB 2.090 30.849 28.738 0.035 0.000 1.281 155 Q HN -0.051 nan 8.270 nan 0.000 0.455 156 P HA -0.241 nan 4.420 nan 0.000 0.216 156 P C 1.014 178.313 177.300 -0.001 0.000 1.150 156 P CA 1.376 64.475 63.100 -0.002 0.000 0.843 156 P CB 0.314 32.012 31.700 -0.003 0.000 0.787 157 A N -0.519 122.302 122.820 0.002 0.000 2.121 157 A HA 0.083 4.409 4.320 0.009 0.000 0.218 157 A C 2.102 179.686 177.584 0.000 0.000 1.154 157 A CA 1.526 53.563 52.037 0.001 0.000 0.679 157 A CB -1.171 17.831 19.000 0.002 0.000 0.795 157 A HN 0.221 nan 8.150 nan 0.000 0.458 158 A N -0.697 122.125 122.820 0.004 0.000 2.275 158 A HA 0.448 4.774 4.320 0.009 0.000 0.212 158 A C 0.671 178.256 177.584 0.002 0.000 1.201 158 A CA -0.018 52.021 52.037 0.004 0.000 0.843 158 A CB -0.194 18.813 19.000 0.012 0.000 0.873 158 A HN 0.194 nan 8.150 nan 0.000 0.492 159 V N 3.490 123.403 119.914 -0.002 0.000 2.529 159 V HA 0.148 4.273 4.120 0.009 0.000 0.292 159 V C -1.788 174.299 176.094 -0.012 0.000 1.028 159 V CA -1.159 61.136 62.300 -0.008 0.000 1.074 159 V CB 0.366 32.178 31.823 -0.018 0.000 0.958 159 V HN 0.413 nan 8.190 nan 0.000 0.481 160 P HA 0.234 nan 4.420 nan 0.000 0.274 160 P C -0.687 176.600 177.300 -0.021 0.000 1.231 160 P CA -0.708 62.384 63.100 -0.013 0.000 0.790 160 P CB 0.535 32.230 31.700 -0.007 0.000 0.951 161 R N 1.044 121.532 120.500 -0.019 0.000 2.325 161 R HA 0.420 4.766 4.340 0.009 0.000 0.323 161 R C -0.551 175.733 176.300 -0.026 0.000 1.177 161 R CA -0.694 55.392 56.100 -0.023 0.000 1.018 161 R CB -0.417 29.872 30.300 -0.017 0.000 1.070 161 R HN 0.120 nan 8.270 nan 0.000 0.495 162 V N 3.264 123.155 119.914 -0.038 0.000 2.427 162 V HA 0.166 4.291 4.120 0.009 0.000 0.286 162 V C 0.404 176.476 176.094 -0.037 0.000 1.034 162 V CA -0.679 61.596 62.300 -0.042 0.000 0.893 162 V CB 1.919 33.702 31.823 -0.068 0.000 0.982 162 V HN 0.753 nan 8.190 nan 0.000 0.452 163 T N 7.126 121.665 114.554 -0.026 0.000 2.834 163 T HA 0.425 4.780 4.350 0.009 0.000 0.298 163 T C -0.136 174.557 174.700 -0.012 0.000 0.966 163 T CA 0.099 62.189 62.100 -0.018 0.000 1.141 163 T CB 0.002 68.861 68.868 -0.015 0.000 0.905 163 T HN 0.336 nan 8.240 nan 0.000 0.535 164 L N 2.325 123.548 121.223 -0.001 0.000 2.334 164 L HA 0.636 4.982 4.340 0.009 0.000 0.273 164 L C 1.201 178.078 176.870 0.011 0.000 1.013 164 L CA -1.245 53.610 54.840 0.025 0.000 0.816 164 L CB 1.374 43.466 42.059 0.055 0.000 1.278 164 L HN 0.716 nan 8.230 nan 0.000 0.431 165 G N 0.094 108.902 108.800 0.015 0.000 2.634 165 G HA2 0.194 4.159 3.960 0.009 0.000 0.255 165 G HA3 0.194 4.159 3.960 0.009 0.000 0.255 165 G C -0.052 174.840 174.900 -0.013 0.000 1.205 165 G CA -0.215 44.882 45.100 -0.006 0.000 0.884 165 G HN 0.515 nan 8.290 nan 0.000 0.549 166 T N -1.046 113.495 114.554 -0.022 0.000 2.940 166 T HA 0.396 4.752 4.350 0.009 0.000 0.309 166 T C 1.590 176.269 174.700 -0.035 0.000 1.056 166 T CA 1.734 63.818 62.100 -0.027 0.000 1.137 166 T CB 0.011 68.863 68.868 -0.027 0.000 0.976 166 T HN 2.032 nan 8.240 nan 0.000 0.547 167 G N 3.959 112.736 108.800 -0.038 0.000 2.159 167 G HA2 -0.214 3.751 3.960 0.009 0.000 0.256 167 G HA3 -0.214 3.751 3.960 0.009 0.000 0.256 167 G C 0.060 174.923 174.900 -0.061 0.000 0.977 167 G CA 0.264 45.338 45.100 -0.044 0.000 0.652 167 G HN 0.852 nan 8.290 nan 0.000 0.531 168 R N 0.203 120.667 120.500 -0.060 0.000 2.599 168 R HA 0.637 4.983 4.340 0.009 0.000 0.295 168 R C 0.112 176.365 176.300 -0.078 0.000 0.963 168 R CA -0.639 55.416 56.100 -0.075 0.000 0.883 168 R CB 1.486 31.778 30.300 -0.012 0.000 1.171 168 R HN 0.584 nan 8.270 nan 0.000 0.450 169 Q N 2.424 122.125 119.800 -0.165 0.000 2.544 169 Q HA 0.655 5.000 4.340 0.009 0.000 0.291 169 Q C -1.516 174.398 176.000 -0.144 0.000 1.068 169 Q CA -1.120 54.559 55.803 -0.206 0.000 0.785 169 Q CB 2.433 30.930 28.738 -0.402 0.000 1.481 169 Q HN 0.491 nan 8.270 nan 0.000 0.430 170 L N 0.660 121.829 121.223 -0.091 0.000 2.410 170 L HA 0.654 4.999 4.340 0.009 0.000 0.270 170 L C -1.505 175.355 176.870 -0.016 0.000 0.983 170 L CA -0.302 54.548 54.840 0.018 0.000 0.822 170 L CB 2.562 44.645 42.059 0.039 0.000 1.285 170 L HN 0.818 nan 8.230 nan 0.000 0.409 171 S N 2.919 118.637 115.700 0.029 0.000 2.482 171 S HA 0.624 5.099 4.470 0.009 0.000 0.303 171 S C -0.825 173.768 174.600 -0.012 0.000 1.091 171 S CA -0.537 57.700 58.200 0.062 0.000 1.057 171 S CB 2.038 65.366 63.200 0.213 0.000 1.031 171 S HN 0.366 nan 8.310 nan 0.000 0.485 172 V N 4.401 124.293 119.914 -0.036 0.000 2.370 172 V HA 0.399 4.524 4.120 0.009 0.000 0.279 172 V C -0.494 175.509 176.094 -0.150 0.000 1.029 172 V CA -0.523 61.719 62.300 -0.097 0.000 0.870 172 V CB 0.863 32.650 31.823 -0.059 0.000 0.984 172 V HN 0.699 nan 8.190 nan 0.000 0.451 173 L N 4.637 125.668 121.223 -0.321 0.000 2.276 173 L HA 0.521 4.866 4.340 0.009 0.000 0.286 173 L C 0.299 177.023 176.870 -0.242 0.000 1.024 173 L CA -0.268 54.312 54.840 -0.434 0.000 0.826 173 L CB 1.416 42.784 42.059 -1.153 0.000 1.211 173 L HN 0.653 nan 8.230 nan 0.000 0.422 174 E N 3.775 123.929 120.200 -0.076 0.000 2.223 174 E HA 0.430 4.786 4.350 0.009 0.000 0.282 174 E C -0.839 175.805 176.600 0.073 0.000 1.046 174 E CA -0.498 55.904 56.400 0.004 0.000 0.857 174 E CB 1.123 30.836 29.700 0.021 0.000 1.055 174 E HN 0.447 nan 8.360 nan 0.000 0.409 175 V N 1.309 121.287 119.914 0.107 0.000 3.160 175 V HA 0.621 4.747 4.120 0.009 0.000 0.310 175 V C -0.391 175.776 176.094 0.122 0.000 1.181 175 V CA -1.383 61.019 62.300 0.170 0.000 1.047 175 V CB 1.543 33.541 31.823 0.292 0.000 1.068 175 V HN 0.793 nan 8.190 nan 0.000 0.441 176 R N 1.752 122.309 120.500 0.096 0.000 2.582 176 R HA 0.785 5.130 4.340 0.009 0.000 0.271 176 R C 0.000 176.308 176.300 0.013 0.000 1.078 176 R CA 0.190 56.288 56.100 -0.004 0.000 1.127 176 R CB 0.737 30.961 30.300 -0.127 0.000 1.038 176 R HN 1.268 nan 8.270 nan 0.000 0.500 177 A N 2.247 125.044 122.820 -0.039 0.000 2.306 177 A HA 0.443 4.768 4.320 0.009 0.000 0.314 177 A C -1.204 176.310 177.584 -0.118 0.000 1.164 177 A CA -0.717 51.330 52.037 0.016 0.000 0.822 177 A CB 0.364 19.391 19.000 0.044 0.000 1.130 177 A HN 0.686 nan 8.150 nan 0.000 0.496 178 Y N 0.631 120.947 120.300 0.026 0.000 2.419 178 Y HA 0.339 4.894 4.550 0.009 0.000 0.328 178 Y C 1.512 177.420 175.900 0.014 0.000 1.162 178 Y CA -0.293 57.810 58.100 0.006 0.000 1.174 178 Y CB 1.908 40.354 38.460 -0.024 0.000 1.228 178 Y HN 0.871 nan 8.280 nan 0.000 0.473 179 K N 1.132 121.621 120.400 0.148 0.000 2.025 179 K HA -0.004 4.322 4.320 0.009 0.000 0.207 179 K C 0.032 176.697 176.600 0.108 0.000 1.049 179 K CA 1.059 57.407 56.287 0.101 0.000 0.933 179 K CB 0.142 32.684 32.500 0.070 0.000 0.714 179 K HN 0.604 nan 8.250 nan 0.000 0.438 180 R N 0.993 121.535 120.500 0.070 0.000 2.308 180 R HA 0.031 4.376 4.340 0.009 0.000 0.305 180 R C 1.129 177.398 176.300 -0.052 0.000 1.053 180 R CA -0.415 55.673 56.100 -0.020 0.000 0.957 180 R CB 0.515 30.724 30.300 -0.152 0.000 1.022 180 R HN 0.439 nan 8.270 nan 0.000 0.461 181 W N 3.452 124.733 121.300 -0.031 0.000 2.374 181 W HA -0.211 4.454 4.660 0.008 0.000 0.288 181 W C 0.481 176.906 176.519 -0.157 0.000 1.218 181 W CA 0.733 58.031 57.345 -0.078 0.000 1.245 181 W CB -0.397 29.040 29.460 -0.038 0.000 1.126 181 W HN 0.568 nan 8.180 nan 0.000 0.545 182 Q N 1.204 120.280 119.800 -1.208 0.000 2.096 182 Q HA -0.179 4.166 4.340 0.009 0.000 0.204 182 Q C 1.851 177.505 176.000 -0.577 0.000 0.982 182 Q CA 2.478 57.545 55.803 -1.226 0.000 0.850 182 Q CB -0.572 27.353 28.738 -1.355 0.000 0.901 182 Q HN 0.235 nan 8.270 nan 0.000 0.422 183 D N -0.621 119.525 120.400 -0.423 0.000 2.149 183 D HA -0.085 4.560 4.640 0.009 0.000 0.201 183 D C 1.927 177.991 176.300 -0.392 0.000 0.972 183 D CA 0.869 54.633 54.000 -0.393 0.000 0.835 183 D CB 0.030 40.633 40.800 -0.327 0.000 0.966 183 D HN 0.079 nan 8.370 nan 0.000 0.476 184 V N 0.908 120.711 119.914 -0.186 0.000 2.287 184 V HA -0.246 3.880 4.120 0.009 0.000 0.248 184 V C 2.643 178.594 176.094 -0.238 0.000 1.053 184 V CA 1.929 64.162 62.300 -0.111 0.000 1.027 184 V CB -0.684 31.129 31.823 -0.016 0.000 0.646 184 V HN 0.174 nan 8.190 nan 0.000 0.447 185 S N -0.889 114.690 115.700 -0.201 0.000 2.356 185 S HA -0.226 4.249 4.470 0.009 0.000 0.223 185 S C 2.027 176.487 174.600 -0.234 0.000 1.032 185 S CA 2.133 60.222 58.200 -0.184 0.000 1.005 185 S CB -0.291 62.894 63.200 -0.025 0.000 0.867 185 S HN 0.489 nan 8.310 nan 0.000 0.449 186 M N 0.517 119.978 119.600 -0.232 0.000 2.117 186 M HA -0.005 4.481 4.480 0.009 0.000 0.262 186 M C 2.166 178.313 176.300 -0.254 0.000 1.065 186 M CA 1.154 56.335 55.300 -0.199 0.000 1.114 186 M CB -0.271 32.219 32.600 -0.185 0.000 1.361 186 M HN 0.127 nan 8.290 nan 0.000 0.408 187 R N 0.337 120.627 120.500 -0.349 0.000 2.328 187 R HA -0.028 4.317 4.340 0.009 0.000 0.207 187 R C 1.866 177.958 176.300 -0.347 0.000 1.056 187 R CA 0.713 56.610 56.100 -0.337 0.000 1.016 187 R CB -0.621 29.407 30.300 -0.453 0.000 0.872 187 R HN 0.500 nan 8.270 nan 0.000 0.471 188 R N -0.127 120.045 120.500 -0.547 0.000 2.105 188 R HA -0.075 4.270 4.340 0.009 0.000 0.239 188 R C 2.123 178.214 176.300 -0.348 0.000 1.135 188 R CA 1.238 56.828 56.100 -0.851 0.000 0.967 188 R CB -0.194 29.429 30.300 -1.129 0.000 0.861 188 R HN 0.096 nan 8.270 nan 0.000 0.442 189 M N 0.450 119.918 119.600 -0.220 0.000 2.067 189 M HA -0.173 4.313 4.480 0.009 0.000 0.260 189 M C 2.185 178.406 176.300 -0.132 0.000 1.069 189 M CA 1.590 56.821 55.300 -0.115 0.000 1.117 189 M CB -0.960 31.579 32.600 -0.102 0.000 1.334 189 M HN 0.200 nan 8.290 nan 0.000 0.407 190 E N 0.226 120.272 120.200 -0.258 0.000 2.058 190 E HA -0.207 4.149 4.350 0.009 0.000 0.194 190 E C 2.034 178.537 176.600 -0.163 0.000 0.997 190 E CA 1.474 57.598 56.400 -0.460 0.000 0.801 190 E CB 0.008 29.264 29.700 -0.741 0.000 0.746 190 E HN 0.465 nan 8.360 nan 0.000 0.450 191 M N 0.021 119.593 119.600 -0.048 0.000 2.175 191 M HA -0.107 4.378 4.480 0.009 0.000 0.264 191 M C 2.331 178.793 176.300 0.270 0.000 1.063 191 M CA 1.112 56.513 55.300 0.168 0.000 1.119 191 M CB -0.171 32.551 32.600 0.203 0.000 1.377 191 M HN 0.184 nan 8.290 nan 0.000 0.415 192 I N -0.625 120.040 120.570 0.158 0.000 2.202 192 I HA -0.269 3.906 4.170 0.009 0.000 0.242 192 I C 2.772 179.047 176.117 0.263 0.000 1.091 192 I CA 1.169 62.655 61.300 0.309 0.000 1.368 192 I CB -0.447 37.697 38.000 0.239 0.000 1.058 192 I HN 0.283 nan 8.210 nan 0.000 0.410 193 S N 0.539 116.303 115.700 0.107 0.000 2.370 193 S HA -0.290 4.185 4.470 0.009 0.000 0.226 193 S C 1.850 176.450 174.600 -0.001 0.000 1.033 193 S CA 2.239 60.462 58.200 0.038 0.000 1.011 193 S CB -0.353 62.830 63.200 -0.029 0.000 0.852 193 S HN 0.493 nan 8.310 nan 0.000 0.457 194 D N -0.121 120.273 120.400 -0.010 0.000 2.097 194 D HA -0.092 4.553 4.640 0.009 0.000 0.195 194 D C 1.523 177.672 176.300 -0.253 0.000 0.989 194 D CA 1.382 55.312 54.000 -0.116 0.000 0.827 194 D CB -0.480 40.263 40.800 -0.095 0.000 0.966 194 D HN 0.518 nan 8.370 nan 0.000 0.456 195 F N -0.089 119.727 119.950 -0.224 0.000 2.558 195 F HA 0.010 4.542 4.527 0.007 0.000 0.298 195 F C 2.533 177.719 175.800 -1.024 0.000 1.119 195 F CA 0.114 57.732 58.000 -0.638 0.000 1.451 195 F CB -0.087 38.465 39.000 -0.746 0.000 1.091 195 F HN 0.131 nan 8.300 nan 0.000 0.563 196 C N -0.225 118.883 119.300 -0.320 0.000 2.413 196 C HA -0.186 4.279 4.460 0.009 0.000 0.276 196 C C 2.955 177.855 174.990 -0.151 0.000 1.236 196 C CA 1.270 60.243 59.018 -0.075 0.000 1.735 196 C CB -0.686 27.117 27.740 0.106 0.000 2.031 196 C HN 0.448 nan 8.230 nan 0.000 0.474 197 E N 0.840 120.935 120.200 -0.174 0.000 2.107 197 E HA -0.127 4.228 4.350 0.009 0.000 0.191 197 E C 2.289 178.765 176.600 -0.208 0.000 0.982 197 E CA 1.099 57.407 56.400 -0.154 0.000 0.809 197 E CB -0.209 29.407 29.700 -0.140 0.000 0.756 197 E HN 0.586 nan 8.360 nan 0.000 0.459 198 R N -0.538 119.761 120.500 -0.336 0.000 2.090 198 R HA 0.038 4.383 4.340 0.009 0.000 0.228 198 R C 2.194 178.344 176.300 -0.250 0.000 1.110 198 R CA 1.334 57.224 56.100 -0.351 0.000 0.973 198 R CB 0.220 30.147 30.300 -0.623 0.000 0.869 198 R HN 0.047 nan 8.270 nan 0.000 0.440 199 R N -2.869 117.446 120.500 -0.308 0.000 3.001 199 R HA 0.141 4.486 4.340 0.009 0.000 0.160 199 R C 1.519 177.785 176.300 -0.056 0.000 0.830 199 R CA -0.072 55.920 56.100 -0.180 0.000 1.363 199 R CB 0.031 30.231 30.300 -0.167 0.000 1.669 199 R HN 0.010 nan 8.270 nan 0.000 0.553 200 F N 1.925 121.815 119.950 -0.099 0.000 2.186 200 F HA 0.022 4.549 4.527 0.001 0.000 0.299 200 F C 2.147 177.928 175.800 -0.033 0.000 1.090 200 F CA 0.772 58.705 58.000 -0.113 0.000 1.307 200 F CB -0.720 38.196 39.000 -0.140 0.000 1.019 200 F HN -0.076 nan 8.300 nan 0.000 0.489 201 L N -0.795 120.506 121.223 0.130 0.000 2.079 201 L HA -0.225 4.120 4.340 0.009 0.000 0.210 201 L C 2.286 179.194 176.870 0.063 0.000 1.081 201 L CA 1.413 56.297 54.840 0.073 0.000 0.752 201 L CB -0.678 41.398 42.059 0.028 0.000 0.896 201 L HN 0.056 nan 8.230 nan 0.000 0.433 202 S N -1.177 114.560 115.700 0.063 0.000 2.478 202 S HA -0.048 4.427 4.470 0.009 0.000 0.222 202 S C 1.608 176.268 174.600 0.100 0.000 1.008 202 S CA 0.581 58.819 58.200 0.064 0.000 0.928 202 S CB 0.096 63.324 63.200 0.046 0.000 0.781 202 S HN 0.462 nan 8.310 nan 0.000 0.518 203 E N 0.584 120.871 120.200 0.145 0.000 2.389 203 E HA 0.131 4.487 4.350 0.009 0.000 0.199 203 E C 0.278 176.998 176.600 0.200 0.000 0.978 203 E CA 0.163 56.680 56.400 0.195 0.000 0.912 203 E CB 0.826 30.682 29.700 0.259 0.000 0.907 203 E HN 0.399 nan 8.360 nan 0.000 0.494 204 V N -2.222 117.795 119.914 0.170 0.000 3.159 204 V HA 0.321 4.446 4.120 0.009 0.000 0.308 204 V C -0.392 175.748 176.094 0.076 0.000 1.190 204 V CA -0.878 61.508 62.300 0.145 0.000 1.037 204 V CB 2.228 34.149 31.823 0.164 0.000 1.060 204 V HN -0.212 nan 8.190 nan 0.000 0.437 205 D N -0.283 120.150 120.400 0.055 0.000 2.262 205 D HA 0.179 4.824 4.640 0.009 0.000 0.212 205 D C -0.332 175.776 176.300 -0.319 0.000 0.964 205 D CA 1.702 55.634 54.000 -0.113 0.000 0.875 205 D CB 0.347 41.106 40.800 -0.068 0.000 0.996 205 D HN 0.648 nan 8.370 nan 0.000 0.497 206 Y N -0.314 120.028 120.300 0.070 0.000 2.536 206 Y HA 0.520 5.087 4.550 0.027 0.000 0.347 206 Y C -0.176 175.750 175.900 0.043 0.000 1.000 206 Y CA -0.869 57.272 58.100 0.068 0.000 1.051 206 Y CB 2.169 40.668 38.460 0.066 0.000 1.259 206 Y HN -0.332 nan 8.280 nan 0.000 0.468 207 L N 2.528 123.871 121.223 0.199 0.000 2.365 207 L HA 0.721 5.066 4.340 0.009 0.000 0.273 207 L C -1.312 175.612 176.870 0.089 0.000 1.000 207 L CA -1.086 53.787 54.840 0.055 0.000 0.819 207 L CB 1.971 43.988 42.059 -0.069 0.000 1.284 207 L HN 0.341 nan 8.230 nan 0.000 0.418 208 V N 1.788 121.746 119.914 0.073 0.000 2.409 208 V HA 0.360 4.485 4.120 0.009 0.000 0.291 208 V C -0.597 175.400 176.094 -0.162 0.000 1.020 208 V CA -0.546 61.810 62.300 0.093 0.000 0.848 208 V CB 1.719 33.716 31.823 0.290 0.000 0.990 208 V HN 0.804 nan 8.190 nan 0.000 0.430 209 C N 5.742 124.797 119.300 -0.409 0.000 2.293 209 C HA 0.799 5.264 4.460 0.009 0.000 0.323 209 C C 0.175 174.884 174.990 -0.468 0.000 1.240 209 C CA -0.734 57.960 59.018 -0.538 0.000 1.497 209 C CB 0.419 27.514 27.740 -1.076 0.000 2.171 209 C HN 0.791 nan 8.230 nan 0.000 0.465 210 V N 0.089 119.866 119.914 -0.228 0.000 3.102 210 V HA 0.695 4.821 4.120 0.009 0.000 0.312 210 V C -0.783 175.330 176.094 0.032 0.000 1.135 210 V CA -0.617 61.617 62.300 -0.110 0.000 1.022 210 V CB 1.606 33.304 31.823 -0.208 0.000 1.056 210 V HN 0.562 nan 8.190 nan 0.000 0.436 211 D N 0.520 120.990 120.400 0.116 0.000 2.362 211 D HA 0.330 4.975 4.640 0.009 0.000 0.242 211 D C 0.609 176.911 176.300 0.004 0.000 1.132 211 D CA 0.162 54.195 54.000 0.055 0.000 0.907 211 D CB 1.974 42.794 40.800 0.033 0.000 1.195 211 D HN 0.486 nan 8.370 nan 0.000 0.429 212 V N 1.160 121.007 119.914 -0.112 0.000 3.174 212 V HA -0.061 4.064 4.120 0.009 0.000 0.254 212 V C 0.295 176.286 176.094 -0.171 0.000 1.120 212 V CA 0.576 62.722 62.300 -0.256 0.000 1.114 212 V CB -0.153 31.573 31.823 -0.161 0.000 0.756 212 V HN 0.548 nan 8.190 nan 0.000 0.467 213 D N 1.125 121.283 120.400 -0.404 0.000 2.934 213 D HA 0.174 4.820 4.640 0.009 0.000 0.237 213 D C 0.024 176.038 176.300 -0.477 0.000 1.158 213 D CA 0.135 53.560 54.000 -0.958 0.000 0.971 213 D CB 0.061 40.120 40.800 -1.234 0.000 1.123 213 D HN 0.267 nan 8.370 nan 0.000 0.467 214 M N 0.624 120.088 119.600 -0.226 0.000 2.644 214 M HA 0.348 4.833 4.480 0.009 0.000 0.273 214 M C -0.785 175.429 176.300 -0.143 0.000 1.253 214 M CA -0.495 54.588 55.300 -0.361 0.000 0.852 214 M CB 2.525 34.636 32.600 -0.816 0.000 1.708 214 M HN 0.224 nan 8.290 nan 0.000 0.471 215 E N 0.402 120.413 120.200 -0.316 0.000 2.356 215 E HA 0.694 5.049 4.350 0.009 0.000 0.275 215 E C -1.774 174.737 176.600 -0.148 0.000 0.904 215 E CA -0.693 55.647 56.400 -0.100 0.000 0.757 215 E CB 1.968 31.677 29.700 0.016 0.000 1.232 215 E HN 0.331 nan 8.360 nan 0.000 0.442 216 F N 1.296 121.321 119.950 0.124 0.000 2.427 216 F HA 0.387 4.919 4.527 0.008 0.000 0.352 216 F C 1.540 177.342 175.800 0.003 0.000 1.100 216 F CA -0.368 57.720 58.000 0.148 0.000 1.191 216 F CB 1.168 40.278 39.000 0.184 0.000 1.128 216 F HN 0.449 nan 8.300 nan 0.000 0.533 217 R N 0.262 120.713 120.500 -0.081 0.000 2.419 217 R HA 0.167 4.512 4.340 0.009 0.000 0.235 217 R C -0.456 175.474 176.300 -0.616 0.000 0.899 217 R CA 0.068 56.026 56.100 -0.237 0.000 1.048 217 R CB 0.553 30.770 30.300 -0.137 0.000 1.182 217 R HN 0.583 nan 8.270 nan 0.000 0.544 218 D N -1.174 118.803 120.400 -0.705 0.000 2.692 218 D HA 0.025 4.671 4.640 0.009 0.000 0.303 218 D C -1.440 174.779 176.300 -0.136 0.000 1.278 218 D CA -0.774 52.956 54.000 -0.451 0.000 0.852 218 D CB 1.035 41.750 40.800 -0.142 0.000 1.375 218 D HN -0.028 nan 8.370 nan 0.000 0.453 219 H N -0.108 118.981 119.070 0.032 0.000 3.167 219 H HA 0.292 4.853 4.556 0.009 0.000 0.306 219 H C -0.811 174.582 175.328 0.110 0.000 0.965 219 H CA 0.835 56.959 56.048 0.127 0.000 1.408 219 H CB 0.238 30.079 29.762 0.132 0.000 1.406 219 H HN -0.075 nan 8.280 nan 0.000 0.576 220 V N 6.206 125.961 119.914 -0.266 0.000 2.419 220 V HA 0.518 4.643 4.120 0.009 0.000 0.287 220 V C 0.673 176.452 176.094 -0.525 0.000 1.017 220 V CA 0.177 62.422 62.300 -0.092 0.000 0.844 220 V CB 1.241 33.307 31.823 0.405 0.000 1.011 220 V HN 1.037 nan 8.190 nan 0.000 0.429 221 G N 2.151 110.594 108.800 -0.595 0.000 3.243 221 G HA2 0.521 4.486 3.960 0.009 0.000 0.248 221 G HA3 0.521 4.486 3.960 0.009 0.000 0.248 221 G C 0.821 175.396 174.900 -0.543 0.000 1.267 221 G CA 0.222 44.960 45.100 -0.604 0.000 0.906 221 G HN 0.821 nan 8.290 nan 0.000 0.592 222 V N -0.406 119.159 119.914 -0.581 0.000 3.078 222 V HA -0.011 4.114 4.120 0.009 0.000 0.265 222 V C 2.239 177.860 176.094 -0.788 0.000 1.122 222 V CA 2.195 63.949 62.300 -0.909 0.000 1.141 222 V CB -0.577 30.553 31.823 -1.155 0.000 0.735 222 V HN 0.738 nan 8.190 nan 0.000 0.498 223 E N 2.933 122.791 120.200 -0.571 0.000 2.267 223 E HA -0.272 4.083 4.350 0.009 0.000 0.197 223 E C 2.005 178.218 176.600 -0.645 0.000 0.998 223 E CA 2.272 58.289 56.400 -0.638 0.000 0.830 223 E CB -0.712 28.282 29.700 -1.177 0.000 0.751 223 E HN 0.882 nan 8.360 nan 0.000 0.491 224 I N -1.426 118.705 120.570 -0.731 0.000 3.059 224 I HA 0.128 4.303 4.170 0.009 0.000 0.270 224 I C 0.895 176.517 176.117 -0.824 0.000 1.238 224 I CA -0.187 60.570 61.300 -0.905 0.000 1.478 224 I CB -0.119 37.224 38.000 -1.095 0.000 1.097 224 I HN -0.154 nan 8.210 nan 0.000 0.455 225 L N 2.096 122.867 121.223 -0.754 0.000 2.380 225 L HA 0.405 4.751 4.340 0.009 0.000 0.273 225 L C 0.226 176.917 176.870 -0.298 0.000 1.138 225 L CA 0.394 54.787 54.840 -0.746 0.000 0.832 225 L CB 0.861 42.057 42.059 -1.437 0.000 1.124 225 L HN 0.242 nan 8.230 nan 0.000 0.454 226 T N 2.115 116.668 114.554 -0.002 0.000 2.774 226 T HA 0.208 4.564 4.350 0.009 0.000 0.325 226 T C -2.375 172.571 174.700 0.409 0.000 1.753 226 T CA -0.654 61.591 62.100 0.242 0.000 1.024 226 T CB 1.487 70.449 68.868 0.157 0.000 1.628 226 T HN 0.184 nan 8.240 nan 0.000 0.497 227 P HA 0.146 nan 4.420 nan 0.000 0.216 227 P C -0.257 177.183 177.300 0.234 0.000 1.150 227 P CA 0.719 63.980 63.100 0.268 0.000 0.837 227 P CB 0.182 31.994 31.700 0.186 0.000 0.786 228 L N -1.088 120.272 121.223 0.229 0.000 2.562 228 L HA 0.476 4.821 4.340 0.009 0.000 0.266 228 L C -1.492 175.503 176.870 0.207 0.000 0.949 228 L CA -1.204 53.731 54.840 0.158 0.000 0.879 228 L CB 0.925 43.056 42.059 0.120 0.000 1.278 228 L HN -0.161 nan 8.230 nan 0.000 0.404 229 F N 2.403 122.397 119.950 0.074 0.000 2.563 229 F HA 1.026 5.557 4.527 0.008 0.000 0.316 229 F C 0.065 175.862 175.800 -0.005 0.000 1.076 229 F CA -0.541 57.465 58.000 0.010 0.000 0.921 229 F CB 1.653 40.615 39.000 -0.063 0.000 1.209 229 F HN 0.613 nan 8.300 nan 0.000 0.462 230 G N 0.327 109.187 108.800 0.099 0.000 2.600 230 G HA2 0.624 4.589 3.960 0.009 0.000 0.303 230 G HA3 0.624 4.589 3.960 0.009 0.000 0.303 230 G C -1.720 173.318 174.900 0.230 0.000 1.253 230 G CA -1.107 44.003 45.100 0.018 0.000 0.974 230 G HN 0.759 nan 8.290 nan 0.000 0.483 231 T N 0.992 115.709 114.554 0.270 0.000 2.848 231 T HA 0.395 4.751 4.350 0.009 0.000 0.285 231 T C 0.154 174.976 174.700 0.202 0.000 0.995 231 T CA -0.353 61.814 62.100 0.113 0.000 0.970 231 T CB 1.307 70.168 68.868 -0.010 0.000 0.976 231 T HN 0.349 nan 8.240 nan 0.000 0.441 232 L N 4.094 125.351 121.223 0.056 0.000 2.534 232 L HA 0.115 4.461 4.340 0.009 0.000 0.271 232 L C 1.169 178.177 176.870 0.231 0.000 1.178 232 L CA -0.416 54.474 54.840 0.084 0.000 0.907 232 L CB -0.004 42.047 42.059 -0.014 0.000 1.164 232 L HN 0.621 nan 8.230 nan 0.000 0.482 233 H N 7.404 126.606 119.070 0.220 0.000 2.964 233 H HA 0.034 4.595 4.556 0.008 0.000 0.328 233 H C -1.641 173.893 175.328 0.343 0.000 1.030 233 H CA -1.467 54.762 56.048 0.303 0.000 1.445 233 H CB 1.480 31.523 29.762 0.469 0.000 1.449 233 H HN 0.408 nan 8.280 nan 0.000 0.581 234 P HA -0.059 nan 4.420 nan 0.000 0.226 234 P C 1.149 178.644 177.300 0.326 0.000 1.153 234 P CA 1.228 64.512 63.100 0.305 0.000 0.777 234 P CB 0.044 31.628 31.700 -0.193 0.000 0.794 235 G N -1.884 107.157 108.800 0.401 0.000 2.712 235 G HA2 -0.038 3.927 3.960 0.009 0.000 0.212 235 G HA3 -0.038 3.927 3.960 0.009 0.000 0.212 235 G C 0.669 175.193 174.900 -0.626 0.000 1.142 235 G CA 0.088 45.069 45.100 -0.199 0.000 0.789 235 G HN 0.214 nan 8.290 nan 0.000 0.535 236 F N -1.163 118.873 119.950 0.144 0.000 2.856 236 F HA 0.186 4.718 4.527 0.009 0.000 0.338 236 F C 1.711 177.621 175.800 0.183 0.000 1.100 236 F CA -1.192 56.845 58.000 0.062 0.000 1.150 236 F CB 0.034 38.968 39.000 -0.109 0.000 1.101 236 F HN 0.215 nan 8.300 nan 0.000 0.548 237 Y N -0.664 119.849 120.300 0.355 0.000 2.274 237 Y HA 0.082 4.637 4.550 0.009 0.000 0.290 237 Y C 1.908 178.025 175.900 0.362 0.000 1.145 237 Y CA 1.356 59.669 58.100 0.356 0.000 1.203 237 Y CB -1.171 37.484 38.460 0.325 0.000 0.984 237 Y HN -0.013 nan 8.280 nan 0.000 0.533 238 G N 0.005 108.627 108.800 -0.298 0.000 3.189 238 G HA2 0.170 4.135 3.960 0.009 0.000 0.225 238 G HA3 0.170 4.135 3.960 0.009 0.000 0.225 238 G C -0.099 174.810 174.900 0.015 0.000 1.159 238 G CA -0.095 44.932 45.100 -0.121 0.000 0.763 238 G HN 0.286 nan 8.290 nan 0.000 0.549 239 S N 0.374 116.158 115.700 0.139 0.000 2.610 239 S HA 0.498 4.973 4.470 0.009 0.000 0.273 239 S C 0.637 175.233 174.600 -0.007 0.000 1.274 239 S CA -0.544 57.733 58.200 0.127 0.000 1.023 239 S CB 1.506 64.889 63.200 0.306 0.000 0.962 239 S HN 0.486 nan 8.310 nan 0.000 0.523 240 S N 1.492 117.095 115.700 -0.161 0.000 2.592 240 S HA 0.173 4.649 4.470 0.009 0.000 0.271 240 S C 1.209 175.342 174.600 -0.778 0.000 1.326 240 S CA -0.710 57.298 58.200 -0.320 0.000 1.024 240 S CB 0.485 63.568 63.200 -0.196 0.000 0.921 240 S HN 0.799 nan 8.310 nan 0.000 0.527 241 R N 0.941 120.921 120.500 -0.867 0.000 2.152 241 R HA -0.090 4.256 4.340 0.009 0.000 0.232 241 R C 1.251 177.136 176.300 -0.693 0.000 1.117 241 R CA 1.607 56.970 56.100 -1.228 0.000 0.981 241 R CB -0.688 29.325 30.300 -0.478 0.000 0.870 241 R HN 0.659 nan 8.270 nan 0.000 0.451 242 E N 1.391 121.362 120.200 -0.383 0.000 2.153 242 E HA -0.093 4.263 4.350 0.009 0.000 0.194 242 E C 1.928 178.422 176.600 -0.178 0.000 0.988 242 E CA 1.552 57.833 56.400 -0.199 0.000 0.811 242 E CB -0.113 29.512 29.700 -0.124 0.000 0.746 242 E HN 0.557 nan 8.360 nan 0.000 0.466 243 A N 0.265 122.949 122.820 -0.227 0.000 2.123 243 A HA 0.060 4.385 4.320 0.009 0.000 0.214 243 A C 0.123 177.688 177.584 -0.032 0.000 1.152 243 A CA -0.143 51.847 52.037 -0.079 0.000 0.728 243 A CB -0.197 18.795 19.000 -0.012 0.000 0.814 243 A HN 0.060 nan 8.150 nan 0.000 0.464 244 F N 1.421 121.154 119.950 -0.362 0.000 2.602 244 F HA 0.113 4.645 4.527 0.009 0.000 0.367 244 F C 1.717 177.038 175.800 -0.797 0.000 1.126 244 F CA 0.430 57.912 58.000 -0.862 0.000 1.321 244 F CB 0.090 38.420 39.000 -1.117 0.000 1.094 244 F HN 0.132 nan 8.300 nan 0.000 0.594 245 T N 0.965 114.948 114.554 -0.951 0.000 3.341 245 T HA 0.188 4.543 4.350 0.009 0.000 0.234 245 T C 0.021 174.754 174.700 0.055 0.000 0.890 245 T CA -0.508 61.379 62.100 -0.355 0.000 0.952 245 T CB -1.329 67.377 68.868 -0.269 0.000 1.146 245 T HN 0.156 nan 8.240 nan 0.000 0.591 246 Y N 1.603 121.983 120.300 0.134 0.000 2.607 246 Y HA 0.302 4.858 4.550 0.010 0.000 0.348 246 Y C 1.018 176.996 175.900 0.130 0.000 1.261 246 Y CA -1.262 56.953 58.100 0.193 0.000 1.480 246 Y CB 0.200 38.736 38.460 0.127 0.000 1.358 246 Y HN 0.357 nan 8.280 nan 0.000 0.630 247 E N 1.554 121.911 120.200 0.262 0.000 2.366 247 E HA 0.061 4.416 4.350 0.009 0.000 0.266 247 E C 0.124 176.849 176.600 0.208 0.000 1.015 247 E CA 0.074 56.560 56.400 0.144 0.000 0.906 247 E CB 0.464 30.181 29.700 0.030 0.000 0.979 247 E HN 0.396 nan 8.360 nan 0.000 0.443 248 R N 3.690 124.313 120.500 0.206 0.000 2.365 248 R HA 0.189 4.534 4.340 0.009 0.000 0.223 248 R C -0.054 176.421 176.300 0.293 0.000 0.899 248 R CA -0.006 56.273 56.100 0.297 0.000 1.059 248 R CB 0.109 30.523 30.300 0.191 0.000 1.086 248 R HN 0.412 nan 8.270 nan 0.000 0.522 249 R N 1.596 122.171 120.500 0.125 0.000 2.216 249 R HA 0.163 4.509 4.340 0.009 0.000 0.332 249 R C -1.735 174.400 176.300 -0.276 0.000 1.056 249 R CA -1.618 54.443 56.100 -0.065 0.000 0.901 249 R CB 0.717 30.985 30.300 -0.053 0.000 1.039 249 R HN -0.182 nan 8.270 nan 0.000 0.456 250 P HA -0.143 nan 4.420 nan 0.000 0.223 250 P C 0.439 177.511 177.300 -0.379 0.000 1.144 250 P CA 0.961 63.458 63.100 -1.004 0.000 0.783 250 P CB 0.361 31.562 31.700 -0.832 0.000 0.771 251 Q N -1.105 118.560 119.800 -0.226 0.000 2.369 251 Q HA 0.012 4.358 4.340 0.009 0.000 0.206 251 Q C 0.975 176.936 176.000 -0.066 0.000 0.963 251 Q CA 0.596 56.328 55.803 -0.119 0.000 0.894 251 Q CB -0.439 28.245 28.738 -0.090 0.000 0.965 251 Q HN 0.119 nan 8.270 nan 0.000 0.475 252 S N -0.433 115.237 115.700 -0.050 0.000 2.541 252 S HA 0.108 4.584 4.470 0.009 0.000 0.283 252 S C 0.764 175.388 174.600 0.039 0.000 1.196 252 S CA -0.690 57.511 58.200 0.001 0.000 1.062 252 S CB 0.911 64.107 63.200 -0.007 0.000 1.009 252 S HN 0.048 nan 8.310 nan 0.000 0.502 253 Q N 2.746 122.585 119.800 0.064 0.000 2.364 253 Q HA 0.011 4.357 4.340 0.009 0.000 0.209 253 Q C 1.780 177.805 176.000 0.042 0.000 0.977 253 Q CA 1.363 57.218 55.803 0.086 0.000 0.885 253 Q CB -0.611 28.210 28.738 0.139 0.000 0.941 253 Q HN 0.793 nan 8.270 nan 0.000 0.464 254 A N -0.354 122.409 122.820 -0.094 0.000 2.251 254 A HA -0.024 4.302 4.320 0.009 0.000 0.209 254 A C 0.304 177.843 177.584 -0.076 0.000 1.187 254 A CA -0.480 51.418 52.037 -0.232 0.000 0.823 254 A CB -0.477 18.133 19.000 -0.650 0.000 0.846 254 A HN 0.271 nan 8.150 nan 0.000 0.486 255 Y N 0.915 121.149 120.300 -0.111 0.000 2.805 255 Y HA 0.287 4.843 4.550 0.009 0.000 0.331 255 Y C -0.344 175.500 175.900 -0.092 0.000 1.241 255 Y CA -0.152 57.904 58.100 -0.072 0.000 1.546 255 Y CB -0.105 38.327 38.460 -0.047 0.000 1.248 255 Y HN 0.221 nan 8.280 nan 0.000 0.559 256 I N 9.641 129.874 120.570 -0.561 0.000 2.478 256 I HA 0.323 4.499 4.170 0.009 0.000 0.287 256 I C -2.281 173.426 176.117 -0.685 0.000 1.042 256 I CA -2.238 58.654 61.300 -0.680 0.000 1.067 256 I CB 2.101 39.736 38.000 -0.609 0.000 1.233 256 I HN 0.505 nan 8.210 nan 0.000 0.431 257 P HA 0.169 nan 4.420 nan 0.000 0.276 257 P C 0.024 177.276 177.300 -0.080 0.000 1.261 257 P CA -0.487 62.410 63.100 -0.337 0.000 0.800 257 P CB 1.086 32.666 31.700 -0.199 0.000 1.066 258 K N 0.669 121.071 120.400 0.003 0.000 2.283 258 K HA -0.103 4.222 4.320 0.009 0.000 0.202 258 K C 0.910 177.509 176.600 -0.001 0.000 1.048 258 K CA 1.361 57.659 56.287 0.020 0.000 0.948 258 K CB -0.662 31.848 32.500 0.017 0.000 0.742 258 K HN 0.582 nan 8.250 nan 0.000 0.458 259 D N -0.026 120.368 120.400 -0.011 0.000 2.328 259 D HA 0.008 4.653 4.640 0.009 0.000 0.221 259 D C -0.041 176.250 176.300 -0.015 0.000 1.072 259 D CA 0.030 54.021 54.000 -0.016 0.000 0.850 259 D CB 0.040 40.831 40.800 -0.014 0.000 0.922 259 D HN 0.096 nan 8.370 nan 0.000 0.516 260 E N -0.507 119.688 120.200 -0.008 0.000 2.299 260 E HA 0.651 5.006 4.350 0.009 0.000 0.265 260 E C -0.355 176.307 176.600 0.104 0.000 0.911 260 E CA -1.193 55.203 56.400 -0.006 0.000 0.789 260 E CB 2.218 31.865 29.700 -0.089 0.000 1.246 260 E HN 0.185 nan 8.360 nan 0.000 0.427 261 G N 1.663 110.526 108.800 0.104 0.000 2.653 261 G HA2 -0.083 3.883 3.960 0.009 0.000 0.656 261 G HA3 -0.083 3.883 3.960 0.009 0.000 0.656 261 G C -0.590 174.441 174.900 0.219 0.000 1.419 261 G CA -0.704 44.565 45.100 0.281 0.000 0.862 261 G HN 0.508 nan 8.290 nan 0.000 0.639 262 D N 0.194 120.691 120.400 0.161 0.000 2.468 262 D HA 0.262 4.907 4.640 0.009 0.000 0.243 262 D C 0.719 176.812 176.300 -0.345 0.000 0.994 262 D CA 1.300 55.207 54.000 -0.155 0.000 0.932 262 D CB 0.299 41.061 40.800 -0.063 0.000 1.078 262 D HN 0.346 nan 8.370 nan 0.000 0.473 263 F N -1.290 118.782 119.950 0.204 0.000 2.664 263 F HA 0.331 4.862 4.527 0.007 0.000 0.317 263 F C -0.888 174.501 175.800 -0.685 0.000 1.108 263 F CA -1.382 56.511 58.000 -0.178 0.000 0.957 263 F CB 1.678 40.413 39.000 -0.442 0.000 1.365 263 F HN -0.291 nan 8.300 nan 0.000 0.475 264 Y N 1.995 121.677 120.300 -1.030 0.000 2.434 264 Y HA 0.453 5.010 4.550 0.011 0.000 0.341 264 Y C -1.142 174.535 175.900 -0.371 0.000 0.965 264 Y CA -1.073 56.482 58.100 -0.908 0.000 1.205 264 Y CB 0.093 37.700 38.460 -1.421 0.000 1.121 264 Y HN 0.371 nan 8.280 nan 0.000 0.507 265 Y N 3.160 123.272 120.300 -0.314 0.000 2.301 265 Y HA 0.467 5.025 4.550 0.013 0.000 0.325 265 Y C 1.044 176.867 175.900 -0.129 0.000 1.203 265 Y CA -0.460 57.578 58.100 -0.105 0.000 1.255 265 Y CB 1.115 39.556 38.460 -0.032 0.000 1.232 265 Y HN 0.747 nan 8.280 nan 0.000 0.501 266 G N 0.320 109.284 108.800 0.274 0.000 2.353 266 G HA2 0.362 4.328 3.960 0.009 0.000 0.284 266 G HA3 0.362 4.328 3.960 0.009 0.000 0.284 266 G C 0.899 175.962 174.900 0.272 0.000 1.172 266 G CA -0.254 45.017 45.100 0.285 0.000 0.854 266 G HN 0.962 nan 8.290 nan 0.000 0.485 267 G N 1.347 110.294 108.800 0.246 0.000 2.509 267 G HA2 0.098 4.064 3.960 0.009 0.000 0.218 267 G HA3 0.098 4.064 3.960 0.009 0.000 0.218 267 G C 1.532 176.643 174.900 0.351 0.000 1.124 267 G CA 1.189 46.448 45.100 0.265 0.000 0.776 267 G HN 0.904 nan 8.290 nan 0.000 0.547 268 A N -0.672 122.329 122.820 0.302 0.000 2.238 268 A HA 0.546 4.871 4.320 0.009 0.000 0.208 268 A C 0.264 178.074 177.584 0.377 0.000 1.177 268 A CA -0.061 52.141 52.037 0.276 0.000 0.804 268 A CB -0.192 18.924 19.000 0.192 0.000 0.823 268 A HN 0.428 nan 8.150 nan 0.000 0.482 269 F N 0.343 120.445 119.950 0.254 0.000 3.395 269 F HA 0.438 4.968 4.527 0.006 0.000 0.382 269 F C -1.288 174.659 175.800 0.246 0.000 1.264 269 F CA -1.477 56.646 58.000 0.205 0.000 1.277 269 F CB 0.723 39.893 39.000 0.282 0.000 1.780 269 F HN 0.185 nan 8.300 nan 0.000 0.691 270 F N 2.909 123.075 119.950 0.359 0.000 2.692 270 F HA 1.049 5.578 4.527 0.004 0.000 0.320 270 F C -0.352 175.110 175.800 -0.564 0.000 1.123 270 F CA -0.667 57.240 58.000 -0.155 0.000 0.961 270 F CB 1.600 40.491 39.000 -0.181 0.000 1.383 270 F HN 0.505 nan 8.300 nan 0.000 0.483 271 G N -1.032 107.092 108.800 -1.128 0.000 2.325 271 G HA2 0.665 4.631 3.960 0.009 0.000 0.295 271 G HA3 0.665 4.631 3.960 0.009 0.000 0.295 271 G C -0.848 173.671 174.900 -0.635 0.000 1.274 271 G CA 0.064 44.643 45.100 -0.868 0.000 0.857 271 G HN 2.156 nan 8.290 nan 0.000 0.499 272 G N -1.343 107.452 108.800 -0.008 0.000 2.352 272 G HA2 0.592 4.558 3.960 0.009 0.000 0.283 272 G HA3 0.592 4.558 3.960 0.009 0.000 0.283 272 G C 0.116 175.225 174.900 0.349 0.000 1.308 272 G CA 0.757 46.010 45.100 0.255 0.000 0.892 272 G HN 2.197 nan 8.290 nan 0.000 0.504 273 S N -0.663 115.189 115.700 0.254 0.000 2.576 273 S HA 0.335 4.811 4.470 0.009 0.000 0.272 273 S C 1.674 176.289 174.600 0.024 0.000 1.352 273 S CA 0.276 58.478 58.200 0.002 0.000 1.021 273 S CB 1.420 64.584 63.200 -0.059 0.000 0.887 273 S HN 1.460 nan 8.310 nan 0.000 0.542 274 V N 1.974 121.876 119.914 -0.020 0.000 2.332 274 V HA -0.243 3.882 4.120 0.009 0.000 0.248 274 V C 2.924 179.043 176.094 0.043 0.000 1.055 274 V CA 2.395 64.719 62.300 0.041 0.000 1.038 274 V CB -1.354 30.506 31.823 0.061 0.000 0.651 274 V HN 1.027 nan 8.190 nan 0.000 0.450 275 Q N -0.303 119.507 119.800 0.018 0.000 2.061 275 Q HA -0.257 4.088 4.340 0.009 0.000 0.204 275 Q C 2.294 178.310 176.000 0.027 0.000 0.984 275 Q CA 1.953 57.768 55.803 0.020 0.000 0.846 275 Q CB -0.085 28.661 28.738 0.013 0.000 0.902 275 Q HN 0.624 nan 8.270 nan 0.000 0.421 276 E N -0.233 119.989 120.200 0.037 0.000 2.106 276 E HA -0.117 4.238 4.350 0.009 0.000 0.192 276 E C 2.162 178.768 176.600 0.010 0.000 0.984 276 E CA 1.012 57.438 56.400 0.043 0.000 0.806 276 E CB -0.091 29.655 29.700 0.076 0.000 0.750 276 E HN 0.265 nan 8.360 nan 0.000 0.458 277 V N 1.446 121.378 119.914 0.030 0.000 2.427 277 V HA -0.248 3.878 4.120 0.009 0.000 0.248 277 V C 2.634 178.735 176.094 0.012 0.000 1.051 277 V CA 1.799 64.122 62.300 0.038 0.000 1.048 277 V CB -0.504 31.372 31.823 0.089 0.000 0.666 277 V HN 0.263 nan 8.190 nan 0.000 0.456 278 Q N 0.117 119.935 119.800 0.030 0.000 2.061 278 Q HA -0.248 4.097 4.340 0.009 0.000 0.204 278 Q C 2.489 178.460 176.000 -0.048 0.000 0.984 278 Q CA 1.931 57.743 55.803 0.015 0.000 0.846 278 Q CB -0.054 28.699 28.738 0.026 0.000 0.902 278 Q HN 0.564 nan 8.270 nan 0.000 0.421 279 R N 0.109 120.573 120.500 -0.059 0.000 2.081 279 R HA -0.128 4.217 4.340 0.009 0.000 0.235 279 R C 2.514 178.649 176.300 -0.276 0.000 1.131 279 R CA 1.396 57.443 56.100 -0.088 0.000 0.960 279 R CB -0.462 29.831 30.300 -0.012 0.000 0.856 279 R HN 0.354 nan 8.270 nan 0.000 0.436 280 L N 0.932 121.877 121.223 -0.464 0.000 1.994 280 L HA -0.188 4.158 4.340 0.009 0.000 0.208 280 L C 2.485 178.950 176.870 -0.675 0.000 1.071 280 L CA 2.147 56.343 54.840 -1.073 0.000 0.745 280 L CB -0.555 40.994 42.059 -0.850 0.000 0.892 280 L HN 0.323 nan 8.230 nan 0.000 0.431 281 T N -2.662 111.691 114.554 -0.335 0.000 2.821 281 T HA -0.247 4.108 4.350 0.009 0.000 0.267 281 T C 2.043 176.659 174.700 -0.139 0.000 1.046 281 T CA 1.211 63.194 62.100 -0.196 0.000 1.139 281 T CB -0.530 68.317 68.868 -0.034 0.000 0.871 281 T HN 0.396 nan 8.240 nan 0.000 0.454 282 R N 1.639 122.070 120.500 -0.115 0.000 2.083 282 R HA -0.020 4.326 4.340 0.009 0.000 0.237 282 R C 2.705 178.973 176.300 -0.054 0.000 1.137 282 R CA 1.588 57.659 56.100 -0.048 0.000 0.951 282 R CB -0.894 29.383 30.300 -0.037 0.000 0.851 282 R HN 0.477 nan 8.270 nan 0.000 0.434 283 A N 0.601 123.344 122.820 -0.128 0.000 1.902 283 A HA -0.185 4.141 4.320 0.009 0.000 0.217 283 A C 2.559 180.084 177.584 -0.098 0.000 1.181 283 A CA 1.640 53.627 52.037 -0.083 0.000 0.623 283 A CB -0.973 18.007 19.000 -0.033 0.000 0.818 283 A HN 0.613 nan 8.150 nan 0.000 0.443 284 C N -1.819 117.371 119.300 -0.184 0.000 2.429 284 C HA -0.056 4.409 4.460 0.009 0.000 0.277 284 C C 2.643 177.505 174.990 -0.213 0.000 1.262 284 C CA 1.238 60.151 59.018 -0.175 0.000 1.733 284 C CB -1.479 26.133 27.740 -0.214 0.000 2.010 284 C HN 0.844 nan 8.230 nan 0.000 0.483 285 H N 0.993 119.930 119.070 -0.222 0.000 2.319 285 H HA -0.147 4.414 4.556 0.007 0.000 0.299 285 H C 2.211 177.433 175.328 -0.178 0.000 1.092 285 H CA 2.037 57.964 56.048 -0.202 0.000 1.302 285 H CB -0.332 29.343 29.762 -0.145 0.000 1.373 285 H HN 0.526 nan 8.280 nan 0.000 0.497 286 Q N -0.360 119.288 119.800 -0.253 0.000 2.084 286 Q HA -0.119 4.227 4.340 0.009 0.000 0.202 286 Q C 2.560 178.419 176.000 -0.234 0.000 0.978 286 Q CA 1.235 56.881 55.803 -0.261 0.000 0.844 286 Q CB -0.168 28.509 28.738 -0.102 0.000 0.898 286 Q HN 0.625 nan 8.270 nan 0.000 0.426 287 A N 0.757 123.466 122.820 -0.185 0.000 1.902 287 A HA -0.188 4.137 4.320 0.009 0.000 0.217 287 A C 2.043 179.485 177.584 -0.237 0.000 1.181 287 A CA 1.391 53.358 52.037 -0.117 0.000 0.623 287 A CB -0.473 18.557 19.000 0.050 0.000 0.818 287 A HN 0.298 nan 8.150 nan 0.000 0.443 288 M N -1.267 118.024 119.600 -0.514 0.000 2.175 288 M HA -0.123 4.362 4.480 0.009 0.000 0.264 288 M C 2.133 178.265 176.300 -0.279 0.000 1.063 288 M CA 1.145 56.162 55.300 -0.471 0.000 1.119 288 M CB -0.354 31.946 32.600 -0.500 0.000 1.377 288 M HN 0.325 nan 8.290 nan 0.000 0.415 289 M N -0.487 118.905 119.600 -0.347 0.000 2.175 289 M HA -0.096 4.389 4.480 0.009 0.000 0.264 289 M C 2.234 178.443 176.300 -0.153 0.000 1.063 289 M CA 1.262 56.403 55.300 -0.266 0.000 1.119 289 M CB -1.119 31.270 32.600 -0.352 0.000 1.377 289 M HN 0.130 nan 8.290 nan 0.000 0.415 290 V N 0.748 120.584 119.914 -0.130 0.000 2.295 290 V HA -0.268 3.857 4.120 0.009 0.000 0.246 290 V C 1.954 178.021 176.094 -0.045 0.000 1.049 290 V CA 1.941 64.199 62.300 -0.070 0.000 1.024 290 V CB -0.769 31.028 31.823 -0.044 0.000 0.648 290 V HN 0.307 nan 8.190 nan 0.000 0.447 291 D N -0.569 119.813 120.400 -0.029 0.000 2.104 291 D HA -0.222 4.423 4.640 0.009 0.000 0.194 291 D C 2.206 178.490 176.300 -0.027 0.000 0.994 291 D CA 1.592 55.591 54.000 -0.001 0.000 0.830 291 D CB -0.241 40.594 40.800 0.060 0.000 0.959 291 D HN 0.513 nan 8.370 nan 0.000 0.452 292 Q N -0.070 119.699 119.800 -0.051 0.000 2.061 292 Q HA -0.165 4.180 4.340 0.009 0.000 0.204 292 Q C 1.991 177.966 176.000 -0.042 0.000 0.984 292 Q CA 1.742 57.514 55.803 -0.052 0.000 0.846 292 Q CB -0.129 28.567 28.738 -0.070 0.000 0.902 292 Q HN 0.250 nan 8.270 nan 0.000 0.421 293 A N 0.626 123.419 122.820 -0.045 0.000 2.019 293 A HA -0.132 4.193 4.320 0.009 0.000 0.219 293 A C 1.411 178.977 177.584 -0.030 0.000 1.164 293 A CA 1.385 53.400 52.037 -0.036 0.000 0.644 293 A CB -0.239 18.738 19.000 -0.038 0.000 0.805 293 A HN 0.395 nan 8.150 nan 0.000 0.449 294 N N -0.546 118.136 118.700 -0.029 0.000 2.268 294 N HA 0.187 4.933 4.740 0.009 0.000 0.204 294 N C 0.930 176.424 175.510 -0.027 0.000 1.124 294 N CA 0.833 53.867 53.050 -0.027 0.000 0.838 294 N CB 0.293 38.765 38.487 -0.025 0.000 0.994 294 N HN 0.558 nan 8.380 nan 0.000 0.489 295 G N 1.340 110.123 108.800 -0.027 0.000 2.249 295 G HA2 -0.278 3.687 3.960 0.009 0.000 0.273 295 G HA3 -0.278 3.687 3.960 0.009 0.000 0.273 295 G C -0.071 174.812 174.900 -0.028 0.000 1.036 295 G CA 0.262 45.346 45.100 -0.027 0.000 0.824 295 G HN 0.426 nan 8.290 nan 0.000 0.504 296 I N -0.766 119.788 120.570 -0.025 0.000 2.647 296 I HA 0.663 4.838 4.170 0.009 0.000 0.295 296 I C -0.630 175.477 176.117 -0.015 0.000 1.078 296 I CA -1.121 60.164 61.300 -0.024 0.000 1.048 296 I CB 1.916 39.902 38.000 -0.024 0.000 1.239 296 I HN 0.144 nan 8.210 nan 0.000 0.421 297 E N 6.128 126.314 120.200 -0.024 0.000 2.191 297 E HA 0.633 4.988 4.350 0.009 0.000 0.263 297 E C -0.809 175.766 176.600 -0.042 0.000 0.881 297 E CA -0.787 55.607 56.400 -0.010 0.000 0.757 297 E CB 1.753 31.443 29.700 -0.017 0.000 1.147 297 E HN 0.732 nan 8.360 nan 0.000 0.414 298 A N 3.514 126.328 122.820 -0.009 0.000 2.520 298 A HA -0.006 4.319 4.320 0.009 0.000 0.235 298 A C 1.318 178.734 177.584 -0.279 0.000 1.065 298 A CA 0.131 52.107 52.037 -0.102 0.000 0.764 298 A CB 0.815 19.745 19.000 -0.117 0.000 1.002 298 A HN 0.719 nan 8.150 nan 0.000 0.502 299 V N 1.592 121.335 119.914 -0.284 0.000 2.324 299 V HA -0.210 3.915 4.120 0.009 0.000 0.250 299 V C 1.076 176.584 176.094 -0.977 0.000 1.060 299 V CA 2.170 64.160 62.300 -0.517 0.000 1.042 299 V CB -0.383 31.242 31.823 -0.330 0.000 0.650 299 V HN 0.862 nan 8.190 nan 0.000 0.450 300 W N -0.648 120.453 121.300 -0.332 0.000 2.570 300 W HA 0.465 5.129 4.660 0.008 0.000 0.410 300 W C 0.991 177.401 176.519 -0.181 0.000 0.889 300 W CA 0.061 57.229 57.345 -0.294 0.000 2.386 300 W CB -0.141 29.365 29.460 0.077 0.000 1.228 300 W HN 0.568 nan 8.180 nan 0.000 0.692 301 H N -0.879 118.293 119.070 0.169 0.000 1.452 301 H HA -0.356 4.205 4.556 0.008 0.000 0.090 301 H C 1.686 177.142 175.328 0.213 0.000 0.789 301 H CA 1.596 57.718 56.048 0.122 0.000 1.901 301 H CB -1.075 28.709 29.762 0.036 0.000 2.257 301 H HN 0.195 nan 8.280 nan 0.000 0.961 302 D N 0.927 121.498 120.400 0.285 0.000 2.182 302 D HA -0.193 4.453 4.640 0.009 0.000 0.201 302 D C 1.735 178.133 176.300 0.164 0.000 0.986 302 D CA 1.829 55.931 54.000 0.171 0.000 0.847 302 D CB -0.540 40.294 40.800 0.057 0.000 0.942 302 D HN 0.697 nan 8.370 nan 0.000 0.467 303 E N 0.827 121.156 120.200 0.215 0.000 2.110 303 E HA -0.144 4.212 4.350 0.009 0.000 0.193 303 E C 1.920 178.579 176.600 0.098 0.000 0.988 303 E CA 1.036 57.529 56.400 0.155 0.000 0.804 303 E CB 0.137 29.983 29.700 0.245 0.000 0.745 303 E HN 0.118 nan 8.360 nan 0.000 0.458 304 S N -0.140 115.652 115.700 0.154 0.000 2.368 304 S HA -0.150 4.326 4.470 0.009 0.000 0.225 304 S C 1.712 176.260 174.600 -0.087 0.000 1.030 304 S CA 0.956 59.187 58.200 0.051 0.000 0.999 304 S CB -0.363 62.823 63.200 -0.022 0.000 0.844 304 S HN 0.451 nan 8.310 nan 0.000 0.459 305 H N 0.305 119.382 119.070 0.011 0.000 2.395 305 H HA 0.062 4.623 4.556 0.008 0.000 0.299 305 H C 2.239 177.537 175.328 -0.049 0.000 1.070 305 H CA 1.116 57.151 56.048 -0.022 0.000 1.356 305 H CB -0.494 29.242 29.762 -0.043 0.000 1.401 305 H HN 0.230 nan 8.280 nan 0.000 0.524 306 L N 1.587 122.816 121.223 0.010 0.000 2.012 306 L HA -0.181 4.165 4.340 0.009 0.000 0.210 306 L C 1.880 178.731 176.870 -0.032 0.000 1.073 306 L CA 1.573 56.345 54.840 -0.113 0.000 0.748 306 L CB -0.693 41.247 42.059 -0.199 0.000 0.891 306 L HN 0.136 nan 8.230 nan 0.000 0.431 307 N N -0.204 118.485 118.700 -0.019 0.000 2.120 307 N HA -0.230 4.515 4.740 0.009 0.000 0.188 307 N C 1.871 177.345 175.510 -0.060 0.000 1.024 307 N CA 1.445 54.505 53.050 0.017 0.000 0.852 307 N CB -0.118 38.353 38.487 -0.026 0.000 1.003 307 N HN 0.293 nan 8.380 nan 0.000 0.424 308 K N 0.820 121.163 120.400 -0.096 0.000 2.057 308 K HA -0.156 4.169 4.320 0.009 0.000 0.207 308 K C 2.021 178.617 176.600 -0.007 0.000 1.049 308 K CA 1.065 57.289 56.287 -0.106 0.000 0.931 308 K CB -0.741 31.709 32.500 -0.084 0.000 0.714 308 K HN 0.174 nan 8.250 nan 0.000 0.440 309 Y N 0.656 120.926 120.300 -0.050 0.000 2.145 309 Y HA -0.112 4.439 4.550 0.001 0.000 0.286 309 Y C 1.592 177.517 175.900 0.041 0.000 1.145 309 Y CA 1.931 60.032 58.100 0.002 0.000 1.148 309 Y CB -0.069 38.312 38.460 -0.132 0.000 0.981 309 Y HN 0.021 nan 8.280 nan 0.000 0.507 310 L N -0.497 120.747 121.223 0.036 0.000 2.376 310 L HA -0.125 4.220 4.340 0.009 0.000 0.219 310 L C 2.181 179.014 176.870 -0.062 0.000 1.133 310 L CA 0.345 55.136 54.840 -0.081 0.000 0.816 310 L CB -0.450 41.424 42.059 -0.309 0.000 0.933 310 L HN 0.322 nan 8.230 nan 0.000 0.449 311 L N -0.129 121.065 121.223 -0.047 0.000 2.056 311 L HA -0.128 4.218 4.340 0.009 0.000 0.207 311 L C 2.571 179.297 176.870 -0.241 0.000 1.078 311 L CA 1.761 56.533 54.840 -0.114 0.000 0.749 311 L CB -0.410 41.550 42.059 -0.164 0.000 0.901 311 L HN 0.102 nan 8.230 nan 0.000 0.433 312 R N -1.148 119.183 120.500 -0.281 0.000 2.254 312 R HA 0.151 4.496 4.340 0.009 0.000 0.195 312 R C -0.081 175.793 176.300 -0.710 0.000 0.957 312 R CA 0.297 56.130 56.100 -0.446 0.000 1.024 312 R CB -0.466 29.572 30.300 -0.437 0.000 0.952 312 R HN 0.491 nan 8.270 nan 0.000 0.484 313 H N 0.722 119.499 119.070 -0.488 0.000 2.866 313 H HA 0.255 4.815 4.556 0.007 0.000 0.287 313 H C -0.472 174.626 175.328 -0.382 0.000 1.106 313 H CA -0.645 55.119 56.048 -0.473 0.000 1.396 313 H CB 0.923 30.241 29.762 -0.741 0.000 1.469 313 H HN -0.374 nan 8.280 nan 0.000 0.500 314 K N 3.995 124.180 120.400 -0.358 0.000 2.401 314 K HA 0.144 4.469 4.320 0.009 0.000 0.278 314 K C -2.383 174.124 176.600 -0.156 0.000 1.018 314 K CA -1.775 54.187 56.287 -0.543 0.000 0.981 314 K CB 0.426 32.156 32.500 -1.283 0.000 0.933 314 K HN 0.446 nan 8.250 nan 0.000 0.477 315 P HA 0.046 nan 4.420 nan 0.000 0.275 315 P C 0.489 178.032 177.300 0.406 0.000 1.228 315 P CA -0.129 63.095 63.100 0.208 0.000 0.786 315 P CB 0.474 32.279 31.700 0.174 0.000 0.927 316 T N -1.153 113.578 114.554 0.295 0.000 3.081 316 T HA 0.148 4.504 4.350 0.009 0.000 0.255 316 T C 0.554 175.391 174.700 0.228 0.000 1.113 316 T CA 0.544 62.816 62.100 0.287 0.000 1.082 316 T CB 0.013 69.012 68.868 0.217 0.000 0.939 316 T HN 0.339 nan 8.240 nan 0.000 0.506 317 K N 0.370 120.897 120.400 0.212 0.000 2.508 317 K HA 0.683 5.008 4.320 0.009 0.000 0.260 317 K C -1.822 174.853 176.600 0.125 0.000 0.949 317 K CA -0.898 55.449 56.287 0.101 0.000 0.834 317 K CB 3.217 35.696 32.500 -0.035 0.000 1.365 317 K HN -0.114 nan 8.250 nan 0.000 0.437 318 V N 3.237 123.162 119.914 0.018 0.000 2.487 318 V HA 0.388 4.514 4.120 0.009 0.000 0.298 318 V C -0.446 175.506 176.094 -0.236 0.000 1.028 318 V CA -0.950 61.342 62.300 -0.014 0.000 0.860 318 V CB 1.478 33.290 31.823 -0.018 0.000 0.991 318 V HN 0.556 nan 8.190 nan 0.000 0.427 319 L N 4.018 125.054 121.223 -0.311 0.000 2.326 319 L HA 0.472 4.818 4.340 0.009 0.000 0.278 319 L C 0.973 177.563 176.870 -0.466 0.000 1.092 319 L CA -0.130 54.373 54.840 -0.561 0.000 0.810 319 L CB 1.623 43.160 42.059 -0.870 0.000 1.153 319 L HN 0.845 nan 8.230 nan 0.000 0.439 320 S N 2.521 117.858 115.700 -0.604 0.000 2.596 320 S HA 0.201 4.677 4.470 0.009 0.000 0.260 320 S C -1.899 172.450 174.600 -0.419 0.000 1.336 320 S CA -1.001 56.660 58.200 -0.899 0.000 0.993 320 S CB 0.591 62.666 63.200 -1.876 0.000 0.923 320 S HN 0.455 nan 8.310 nan 0.000 0.567 321 P HA 0.004 nan 4.420 nan 0.000 0.231 321 P C 0.776 178.023 177.300 -0.090 0.000 1.158 321 P CA 0.804 63.849 63.100 -0.093 0.000 0.763 321 P CB -0.155 31.509 31.700 -0.061 0.000 0.805 322 E N -1.306 118.735 120.200 -0.266 0.000 2.171 322 E HA -0.218 4.137 4.350 0.009 0.000 0.197 322 E C 0.926 177.371 176.600 -0.258 0.000 0.997 322 E CA 1.214 57.422 56.400 -0.320 0.000 0.810 322 E CB -0.589 28.909 29.700 -0.337 0.000 0.738 322 E HN 0.452 nan 8.360 nan 0.000 0.467 323 Y N -0.695 119.558 120.300 -0.079 0.000 2.490 323 Y HA 0.206 4.763 4.550 0.011 0.000 0.281 323 Y C 0.314 176.396 175.900 0.304 0.000 1.174 323 Y CA 0.031 58.161 58.100 0.050 0.000 1.295 323 Y CB 0.678 38.963 38.460 -0.291 0.000 1.062 323 Y HN -0.042 nan 8.280 nan 0.000 0.522 324 L N -0.015 121.404 121.223 0.327 0.000 2.628 324 L HA 0.283 4.629 4.340 0.009 0.000 0.258 324 L C -1.631 175.384 176.870 0.242 0.000 1.027 324 L CA -0.779 54.254 54.840 0.322 0.000 0.910 324 L CB 0.633 42.871 42.059 0.299 0.000 1.157 324 L HN 0.146 nan 8.230 nan 0.000 0.452 325 W N 3.793 125.023 121.300 -0.117 0.000 2.962 325 W HA 0.528 5.192 4.660 0.008 0.000 0.341 325 W C -1.401 175.012 176.519 -0.178 0.000 1.155 325 W CA -0.562 56.691 57.345 -0.153 0.000 1.165 325 W CB 2.345 31.686 29.460 -0.199 0.000 1.435 325 W HN 0.465 nan 8.180 nan 0.000 0.546 326 D N 2.908 122.770 120.400 -0.896 0.000 2.402 326 D HA 0.075 4.720 4.640 0.009 0.000 0.252 326 D C 0.528 176.505 176.300 -0.539 0.000 1.294 326 D CA -0.114 53.556 54.000 -0.549 0.000 0.948 326 D CB 1.710 42.244 40.800 -0.443 0.000 1.202 326 D HN 0.526 nan 8.370 nan 0.000 0.561 327 Q N 2.484 122.202 119.800 -0.137 0.000 2.167 327 Q HA -0.162 4.183 4.340 0.009 0.000 0.202 327 Q C 1.580 177.590 176.000 0.018 0.000 0.970 327 Q CA 1.194 57.046 55.803 0.081 0.000 0.855 327 Q CB 0.339 29.160 28.738 0.138 0.000 0.911 327 Q HN 0.595 nan 8.270 nan 0.000 0.438 328 Q N -0.016 119.759 119.800 -0.042 0.000 2.084 328 Q HA -0.165 4.180 4.340 0.009 0.000 0.202 328 Q C 1.926 177.895 176.000 -0.052 0.000 0.978 328 Q CA 1.314 57.098 55.803 -0.031 0.000 0.844 328 Q CB 0.030 28.741 28.738 -0.045 0.000 0.898 328 Q HN 0.459 nan 8.270 nan 0.000 0.426 329 L N -0.499 120.649 121.223 -0.124 0.000 2.270 329 L HA -0.019 4.326 4.340 0.009 0.000 0.210 329 L C 1.536 178.326 176.870 -0.133 0.000 1.104 329 L CA 0.510 55.267 54.840 -0.137 0.000 0.804 329 L CB 0.252 42.193 42.059 -0.196 0.000 0.937 329 L HN 0.267 nan 8.230 nan 0.000 0.450 330 L N -1.867 119.260 121.223 -0.160 0.000 3.086 330 L HA 0.371 4.717 4.340 0.009 0.000 0.274 330 L C 1.064 178.077 176.870 0.238 0.000 1.184 330 L CA 0.139 54.934 54.840 -0.075 0.000 1.002 330 L CB 0.729 42.498 42.059 -0.483 0.000 1.383 330 L HN 0.265 nan 8.230 nan 0.000 0.582 331 G N 0.642 109.591 108.800 0.248 0.000 2.562 331 G HA2 -0.331 3.635 3.960 0.009 0.000 0.250 331 G HA3 -0.331 3.635 3.960 0.009 0.000 0.250 331 G C -1.157 174.076 174.900 0.555 0.000 1.269 331 G CA 0.120 45.428 45.100 0.347 0.000 0.919 331 G HN 0.165 nan 8.290 nan 0.000 0.574 332 W N 2.575 124.011 121.300 0.228 0.000 2.387 332 W HA 0.584 5.249 4.660 0.010 0.000 0.285 332 W C -2.263 174.285 176.519 0.049 0.000 1.011 332 W CA -2.347 55.057 57.345 0.099 0.000 1.576 332 W CB -0.193 29.289 29.460 0.036 0.000 1.540 332 W HN 0.573 nan 8.180 nan 0.000 0.383 333 P HA 0.238 nan 4.420 nan 0.000 0.269 333 P C 0.847 178.263 177.300 0.194 0.000 1.215 333 P CA 0.278 63.537 63.100 0.265 0.000 0.780 333 P CB 0.928 32.802 31.700 0.290 0.000 0.898 334 A N 1.672 124.554 122.820 0.103 0.000 1.978 334 A HA -0.160 4.165 4.320 0.009 0.000 0.220 334 A C 2.037 179.641 177.584 0.034 0.000 1.170 334 A CA 1.818 53.875 52.037 0.033 0.000 0.636 334 A CB -1.368 17.636 19.000 0.006 0.000 0.810 334 A HN 0.458 nan 8.150 nan 0.000 0.448 335 V N -0.230 119.714 119.914 0.050 0.000 2.913 335 V HA 0.042 4.168 4.120 0.009 0.000 0.260 335 V C 0.642 176.757 176.094 0.034 0.000 1.098 335 V CA 0.858 63.156 62.300 -0.003 0.000 1.121 335 V CB -0.423 31.412 31.823 0.019 0.000 0.714 335 V HN 0.437 nan 8.190 nan 0.000 0.487 336 L N 1.039 122.290 121.223 0.047 0.000 2.270 336 L HA 0.400 4.745 4.340 0.009 0.000 0.286 336 L C 1.372 178.362 176.870 0.199 0.000 1.059 336 L CA -0.148 54.694 54.840 0.004 0.000 0.839 336 L CB 0.895 42.731 42.059 -0.371 0.000 1.221 336 L HN 0.151 nan 8.230 nan 0.000 0.431 337 R N 1.556 122.142 120.500 0.143 0.000 2.193 337 R HA 0.094 4.439 4.340 0.009 0.000 0.213 337 R C -0.000 176.434 176.300 0.224 0.000 1.055 337 R CA 0.746 56.940 56.100 0.156 0.000 0.995 337 R CB 0.274 30.613 30.300 0.065 0.000 0.893 337 R HN 0.485 nan 8.270 nan 0.000 0.459 338 K N 0.652 121.115 120.400 0.105 0.000 2.469 338 K HA 0.406 4.731 4.320 0.009 0.000 0.254 338 K C -1.218 175.214 176.600 -0.282 0.000 0.939 338 K CA -0.573 55.720 56.287 0.009 0.000 0.812 338 K CB 2.524 35.007 32.500 -0.028 0.000 1.301 338 K HN -0.120 nan 8.250 nan 0.000 0.433 339 L N 3.752 124.695 121.223 -0.465 0.000 2.295 339 L HA 0.448 4.793 4.340 0.009 0.000 0.281 339 L C 0.943 177.616 176.870 -0.328 0.000 1.018 339 L CA -0.489 54.009 54.840 -0.570 0.000 0.841 339 L CB 1.096 42.645 42.059 -0.849 0.000 1.218 339 L HN 0.544 nan 8.230 nan 0.000 0.424 340 R N 2.530 122.873 120.500 -0.261 0.000 2.105 340 R HA 0.195 4.541 4.340 0.009 0.000 0.214 340 R C -0.136 176.170 176.300 0.011 0.000 1.091 340 R CA 0.753 56.755 56.100 -0.163 0.000 1.007 340 R CB 0.496 30.611 30.300 -0.308 0.000 0.912 340 R HN 0.375 nan 8.270 nan 0.000 0.450 341 F N 1.892 121.737 119.950 -0.176 0.000 2.617 341 F HA 0.287 4.821 4.527 0.011 0.000 0.325 341 F C -0.968 174.752 175.800 -0.134 0.000 1.179 341 F CA -0.693 57.155 58.000 -0.253 0.000 0.965 341 F CB 1.794 40.678 39.000 -0.192 0.000 1.232 341 F HN -0.116 nan 8.300 nan 0.000 0.461 342 T N 2.538 116.812 114.554 -0.467 0.000 2.906 342 T HA 0.806 5.161 4.350 0.009 0.000 0.295 342 T C -0.333 174.118 174.700 -0.414 0.000 1.061 342 T CA -0.879 61.032 62.100 -0.315 0.000 1.000 342 T CB 1.656 70.439 68.868 -0.142 0.000 1.103 342 T HN 0.824 nan 8.240 nan 0.000 0.486 343 A N 1.690 124.323 122.820 -0.311 0.000 2.511 343 A HA 0.563 4.889 4.320 0.009 0.000 0.242 343 A C 0.234 177.703 177.584 -0.193 0.000 1.069 343 A CA -0.485 51.383 52.037 -0.280 0.000 0.763 343 A CB -0.176 18.681 19.000 -0.237 0.000 1.001 343 A HN 0.889 nan 8.150 nan 0.000 0.498 344 V N 5.067 124.880 119.914 -0.170 0.000 2.439 344 V HA 0.279 4.404 4.120 0.009 0.000 0.282 344 V C -2.037 174.044 176.094 -0.021 0.000 1.039 344 V CA -1.410 60.861 62.300 -0.048 0.000 0.913 344 V CB 1.154 33.018 31.823 0.067 0.000 0.983 344 V HN 0.817 nan 8.190 nan 0.000 0.460 345 P HA 0.113 nan 4.420 nan 0.000 0.261 345 P C -0.536 176.799 177.300 0.059 0.000 1.173 345 P CA 0.324 63.426 63.100 0.004 0.000 0.760 345 P CB 0.203 31.905 31.700 0.003 0.000 0.783 346 K N 0.000 120.417 120.400 0.028 0.000 2.780 346 K HA 0.000 4.325 4.320 0.009 0.000 0.191 346 K CA 0.000 56.325 56.287 0.063 0.000 0.838 346 K CB 0.000 32.578 32.500 0.129 0.000 1.064 346 K HN 0.000 nan 8.250 nan 0.000 0.543