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 1zzs_1_A DATA FIRST_RESID 67 DATA SEQUENCE GPKFPRVKNW ELGSITYDTL CAQSQQDGPC TPRRCLGSLV LPXXXXXXXX DATA SEQUENCE XXXPPAEQLL SQARDFINQY YSSIKRSGSQ AHEERLQEVE AEVASTGTYH DATA SEQUENCE LRESELVFGA KQAWRNAPRC VGRIQWGKLQ VFDARDCSSA QEMFTYICNH DATA SEQUENCE IKYATNRGNL RSAITVFPQR APGRGDFRIW NSQLVRYAGY RQQDGSVRGD DATA SEQUENCE PANVEITELC IQHGWTPGNG RFDVLPLLLQ APDEAPELFV LPPELVLEVP DATA SEQUENCE LEHPTLEWFA ALGLRWYALP AVSNMLLEIG GLEFSAAPFS GWYMSTEIGT DATA SEQUENCE RDLCDPHRYN ILEDVAVXMD LDTRTTSSLW KDKAAVEINL AVLHSFQLAK DATA SEQUENCE VTIVDHHAAT VSFMKHLDNE QKARGGCPAD WAWIVPPISG SLTPVFHQEM DATA SEQUENCE VNYILSPAFR YQPDPW 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 67 G HA2 0.000 nan 3.960 nan 0.000 0.244 67 G HA3 0.000 3.966 3.960 0.011 0.000 0.244 67 G C 0.000 174.837 174.900 -0.105 0.000 0.946 67 G CA 0.000 45.075 45.100 -0.041 0.000 0.502 68 P HA 0.274 nan 4.420 nan 0.000 0.265 68 P C -0.451 176.802 177.300 -0.078 0.000 1.187 68 P CA 0.169 63.142 63.100 -0.212 0.000 0.766 68 P CB 0.444 31.823 31.700 -0.536 0.000 0.820 69 K N 2.971 123.249 120.400 -0.203 0.000 2.751 69 K HA 0.295 4.622 4.320 0.011 0.000 0.252 69 K C -0.626 175.587 176.600 -0.646 0.000 1.277 69 K CA 0.050 56.128 56.287 -0.349 0.000 1.226 69 K CB -0.402 31.862 32.500 -0.393 0.000 1.658 69 K HN 0.390 nan 8.250 nan 0.000 0.303 70 F N -0.212 119.770 119.950 0.054 0.000 2.645 70 F HA 0.295 4.828 4.527 0.011 0.000 0.310 70 F C -2.320 173.578 175.800 0.163 0.000 1.102 70 F CA -2.823 55.227 58.000 0.083 0.000 0.952 70 F CB 1.279 40.334 39.000 0.092 0.000 1.326 70 F HN -0.006 nan 8.300 nan 0.000 0.456 71 P HA 0.077 nan 4.420 nan 0.000 0.263 71 P C -0.934 176.451 177.300 0.142 0.000 1.195 71 P CA -0.110 63.099 63.100 0.181 0.000 0.762 71 P CB 0.480 32.257 31.700 0.128 0.000 0.799 72 R N 3.262 123.779 120.500 0.028 0.000 2.254 72 R HA 0.397 4.743 4.340 0.011 0.000 0.318 72 R C -1.262 174.924 176.300 -0.190 0.000 1.031 72 R CA -0.512 55.405 56.100 -0.304 0.000 0.905 72 R CB 0.494 30.636 30.300 -0.262 0.000 1.050 72 R HN 0.219 nan 8.270 nan 0.000 0.456 73 V N 5.203 124.974 119.914 -0.237 0.000 2.409 73 V HA 0.349 4.475 4.120 0.011 0.000 0.291 73 V C -0.220 175.798 176.094 -0.127 0.000 1.020 73 V CA -0.754 61.486 62.300 -0.100 0.000 0.848 73 V CB 1.384 33.186 31.823 -0.035 0.000 0.990 73 V HN 0.735 nan 8.190 nan 0.000 0.430 74 K N 3.802 124.153 120.400 -0.082 0.000 2.203 74 K HA 0.428 4.754 4.320 0.011 0.000 0.251 74 K C -0.546 176.002 176.600 -0.088 0.000 0.944 74 K CA -0.707 55.467 56.287 -0.188 0.000 0.829 74 K CB 1.457 33.696 32.500 -0.434 0.000 1.125 74 K HN 0.714 nan 8.250 nan 0.000 0.430 75 N N 3.957 122.587 118.700 -0.116 0.000 2.457 75 N HA 0.093 4.839 4.740 0.011 0.000 0.250 75 N C -0.279 175.219 175.510 -0.021 0.000 0.982 75 N CA -0.343 52.738 53.050 0.051 0.000 0.941 75 N CB 0.484 39.011 38.487 0.067 0.000 1.120 75 N HN 0.674 nan 8.380 nan 0.000 0.505 76 W N 2.126 123.504 121.300 0.129 0.000 2.678 76 W HA 0.104 4.771 4.660 0.010 0.000 0.256 76 W C 2.077 178.642 176.519 0.076 0.000 1.280 76 W CA -0.009 57.403 57.345 0.112 0.000 1.345 76 W CB 0.272 29.823 29.460 0.151 0.000 1.118 76 W HN 0.662 nan 8.180 nan 0.000 0.629 77 E N 0.344 120.678 120.200 0.224 0.000 2.086 77 E HA -0.109 4.247 4.350 0.011 0.000 0.190 77 E C 1.773 178.395 176.600 0.036 0.000 0.975 77 E CA 0.975 57.406 56.400 0.052 0.000 0.813 77 E CB -0.180 29.504 29.700 -0.028 0.000 0.768 77 E HN 0.256 nan 8.360 nan 0.000 0.457 78 L N -1.050 120.195 121.223 0.036 0.000 2.463 78 L HA 0.284 4.630 4.340 0.011 0.000 0.219 78 L C 1.626 178.476 176.870 -0.034 0.000 1.088 78 L CA 0.485 55.327 54.840 0.004 0.000 0.849 78 L CB 0.424 42.489 42.059 0.011 0.000 1.012 78 L HN 0.422 nan 8.230 nan 0.000 0.468 79 G N 0.449 109.202 108.800 -0.079 0.000 2.179 79 G HA2 -0.308 3.658 3.960 0.011 0.000 0.260 79 G HA3 -0.308 3.658 3.960 0.011 0.000 0.260 79 G C 0.414 175.217 174.900 -0.162 0.000 0.977 79 G CA 0.431 45.437 45.100 -0.156 0.000 0.641 79 G HN 0.451 nan 8.290 nan 0.000 0.533 80 S N 0.251 115.882 115.700 -0.114 0.000 2.592 80 S HA 0.758 5.235 4.470 0.011 0.000 0.271 80 S C 0.139 174.657 174.600 -0.137 0.000 1.326 80 S CA -0.474 57.667 58.200 -0.098 0.000 1.024 80 S CB 1.980 65.148 63.200 -0.054 0.000 0.921 80 S HN 0.493 nan 8.310 nan 0.000 0.527 81 I N 1.921 122.416 120.570 -0.124 0.000 2.647 81 I HA 0.544 4.721 4.170 0.011 0.000 0.295 81 I C 0.128 176.153 176.117 -0.153 0.000 1.078 81 I CA -0.274 60.921 61.300 -0.175 0.000 1.048 81 I CB 1.822 39.707 38.000 -0.191 0.000 1.239 81 I HN 1.045 nan 8.210 nan 0.000 0.421 82 T N 1.776 116.197 114.554 -0.223 0.000 2.864 82 T HA 0.700 5.057 4.350 0.011 0.000 0.299 82 T C -1.326 173.179 174.700 -0.325 0.000 1.166 82 T CA -0.694 61.318 62.100 -0.146 0.000 1.007 82 T CB 2.010 70.839 68.868 -0.064 0.000 1.219 82 T HN 0.262 nan 8.240 nan 0.000 0.506 83 Y N 0.258 120.545 120.300 -0.022 0.000 2.393 83 Y HA 0.513 5.070 4.550 0.010 0.000 0.341 83 Y C 0.048 175.912 175.900 -0.059 0.000 0.988 83 Y CA -0.903 57.194 58.100 -0.006 0.000 1.078 83 Y CB 1.746 40.211 38.460 0.008 0.000 1.203 83 Y HN 0.727 nan 8.280 nan 0.000 0.453 84 D N 1.667 122.125 120.400 0.097 0.000 2.317 84 D HA 0.102 4.748 4.640 0.011 0.000 0.234 84 D C 0.560 176.797 176.300 -0.104 0.000 1.112 84 D CA 0.033 54.042 54.000 0.015 0.000 0.840 84 D CB 1.379 42.227 40.800 0.079 0.000 1.078 84 D HN 0.799 nan 8.370 nan 0.000 0.486 85 T N 1.105 115.480 114.554 -0.299 0.000 3.001 85 T HA -0.030 4.326 4.350 0.011 0.000 0.251 85 T C 1.805 176.359 174.700 -0.244 0.000 1.040 85 T CA -0.243 61.520 62.100 -0.562 0.000 0.985 85 T CB 0.109 68.460 68.868 -0.862 0.000 1.011 85 T HN 0.261 nan 8.240 nan 0.000 0.509 86 L N 2.396 123.525 121.223 -0.158 0.000 2.201 86 L HA 0.080 4.427 4.340 0.011 0.000 0.212 86 L C 2.574 179.308 176.870 -0.228 0.000 1.105 86 L CA 1.179 55.964 54.840 -0.093 0.000 0.775 86 L CB -0.858 41.227 42.059 0.043 0.000 0.913 86 L HN 0.646 nan 8.230 nan 0.000 0.440 87 C N -1.485 117.481 119.300 -0.557 0.000 2.409 87 C HA 0.030 4.497 4.460 0.011 0.000 0.288 87 C C 2.761 177.543 174.990 -0.346 0.000 1.395 87 C CA 0.168 58.598 59.018 -0.979 0.000 1.792 87 C CB -2.326 24.802 27.740 -1.019 0.000 1.847 87 C HN 0.583 nan 8.230 nan 0.000 0.534 88 A N 0.545 123.285 122.820 -0.133 0.000 2.121 88 A HA -0.111 4.215 4.320 0.011 0.000 0.218 88 A C 2.285 179.859 177.584 -0.017 0.000 1.154 88 A CA 1.330 53.359 52.037 -0.014 0.000 0.679 88 A CB -0.549 18.509 19.000 0.096 0.000 0.795 88 A HN 0.826 nan 8.150 nan 0.000 0.458 89 Q N -0.152 119.631 119.800 -0.029 0.000 2.451 89 Q HA 0.077 4.423 4.340 0.011 0.000 0.206 89 Q C 0.669 176.690 176.000 0.036 0.000 0.947 89 Q CA 0.194 56.006 55.803 0.015 0.000 0.937 89 Q CB 0.022 28.778 28.738 0.030 0.000 1.025 89 Q HN 0.496 nan 8.270 nan 0.000 0.511 90 S N 0.760 116.472 115.700 0.021 0.000 2.549 90 S HA 0.013 4.489 4.470 0.011 0.000 0.283 90 S C 0.513 175.141 174.600 0.047 0.000 1.320 90 S CA 0.055 58.296 58.200 0.067 0.000 1.058 90 S CB 0.586 63.839 63.200 0.089 0.000 0.882 90 S HN 0.252 nan 8.310 nan 0.000 0.498 91 Q N 2.329 122.162 119.800 0.055 0.000 2.135 91 Q HA 0.232 4.578 4.340 0.011 0.000 0.222 91 Q C -0.440 175.583 176.000 0.039 0.000 0.808 91 Q CA -0.099 55.730 55.803 0.043 0.000 1.049 91 Q CB 0.892 29.658 28.738 0.046 0.000 1.168 91 Q HN 0.758 nan 8.270 nan 0.000 0.483 92 Q N 0.917 120.743 119.800 0.044 0.000 2.305 92 Q HA 0.207 4.553 4.340 0.011 0.000 0.271 92 Q C -1.531 174.495 176.000 0.042 0.000 1.046 92 Q CA -0.573 55.252 55.803 0.036 0.000 0.798 92 Q CB 1.628 30.383 28.738 0.029 0.000 1.286 92 Q HN -0.043 nan 8.270 nan 0.000 0.435 93 D N 2.193 122.613 120.400 0.033 0.000 2.341 93 D HA 0.317 4.964 4.640 0.011 0.000 0.245 93 D C 0.199 176.521 176.300 0.036 0.000 1.106 93 D CA 0.240 54.262 54.000 0.036 0.000 0.905 93 D CB 1.409 42.226 40.800 0.027 0.000 1.202 93 D HN 0.691 nan 8.370 nan 0.000 0.426 94 G N 0.631 109.457 108.800 0.044 0.000 2.531 94 G HA2 0.342 4.309 3.960 0.011 0.000 0.281 94 G HA3 0.342 4.309 3.960 0.011 0.000 0.281 94 G C -1.424 173.496 174.900 0.034 0.000 1.382 94 G CA -0.586 44.538 45.100 0.040 0.000 1.045 94 G HN 0.357 nan 8.290 nan 0.000 0.533 95 P HA 0.177 nan 4.420 nan 0.000 0.251 95 P C 0.218 177.537 177.300 0.032 0.000 1.223 95 P CA -0.033 63.086 63.100 0.033 0.000 0.796 95 P CB 0.178 31.900 31.700 0.036 0.000 1.068 96 C N 0.793 120.114 119.300 0.035 0.000 2.443 96 C HA 0.641 5.107 4.460 0.011 0.000 0.369 96 C C 1.015 176.021 174.990 0.026 0.000 1.241 96 C CA 0.101 59.138 59.018 0.031 0.000 2.413 96 C CB 1.025 28.786 27.740 0.036 0.000 2.451 96 C HN 0.399 nan 8.230 nan 0.000 0.595 97 T N -1.767 112.800 114.554 0.021 0.000 2.841 97 T HA 0.425 4.781 4.350 0.011 0.000 0.296 97 T C -2.507 172.201 174.700 0.014 0.000 1.166 97 T CA -1.047 61.063 62.100 0.017 0.000 1.007 97 T CB 1.196 70.072 68.868 0.014 0.000 1.253 97 T HN 0.268 nan 8.240 nan 0.000 0.511 98 P HA 0.082 nan 4.420 nan 0.000 0.219 98 P C 1.440 178.744 177.300 0.007 0.000 1.146 98 P CA 0.626 63.731 63.100 0.008 0.000 0.808 98 P CB 0.142 31.846 31.700 0.006 0.000 0.779 99 R N -0.525 119.980 120.500 0.007 0.000 2.119 99 R HA 0.003 4.349 4.340 0.011 0.000 0.222 99 R C 0.557 176.860 176.300 0.006 0.000 1.088 99 R CA 0.718 56.821 56.100 0.006 0.000 0.984 99 R CB 0.230 30.533 30.300 0.006 0.000 0.884 99 R HN 0.052 nan 8.270 nan 0.000 0.447 100 R N -0.574 119.931 120.500 0.008 0.000 2.594 100 R HA 0.142 4.488 4.340 0.011 0.000 0.265 100 R C -1.855 174.453 176.300 0.013 0.000 1.070 100 R CA -0.782 55.323 56.100 0.009 0.000 0.909 100 R CB -0.096 30.210 30.300 0.009 0.000 1.243 100 R HN 0.056 nan 8.270 nan 0.000 0.455 101 C N 4.213 123.520 119.300 0.011 0.000 2.347 101 C HA 0.558 5.025 4.460 0.011 0.000 0.353 101 C C 0.797 175.801 174.990 0.023 0.000 1.273 101 C CA -0.645 58.383 59.018 0.016 0.000 1.861 101 C CB -0.822 26.923 27.740 0.008 0.000 2.420 101 C HN 0.762 nan 8.230 nan 0.000 0.542 102 L N 5.893 127.135 121.223 0.032 0.000 3.110 102 L HA 0.281 4.628 4.340 0.011 0.000 0.266 102 L C 2.024 178.928 176.870 0.056 0.000 1.257 102 L CA 0.189 55.054 54.840 0.041 0.000 1.038 102 L CB -0.128 41.954 42.059 0.039 0.000 1.395 102 L HN 1.029 nan 8.230 nan 0.000 0.566 103 G N 0.345 109.179 108.800 0.057 0.000 2.479 103 G HA2 -0.266 3.700 3.960 0.011 0.000 0.220 103 G HA3 -0.266 3.700 3.960 0.011 0.000 0.220 103 G C 1.540 176.508 174.900 0.114 0.000 1.115 103 G CA 1.167 46.313 45.100 0.077 0.000 0.757 103 G HN 0.511 nan 8.290 nan 0.000 0.560 104 S N -0.669 115.096 115.700 0.108 0.000 2.575 104 S HA 0.365 4.841 4.470 0.011 0.000 0.215 104 S C 0.536 175.226 174.600 0.150 0.000 0.966 104 S CA -0.523 57.763 58.200 0.143 0.000 0.911 104 S CB -0.003 63.261 63.200 0.107 0.000 0.780 104 S HN -0.027 nan 8.310 nan 0.000 0.514 105 L N 2.025 123.322 121.223 0.124 0.000 2.349 105 L HA 0.309 4.655 4.340 0.011 0.000 0.275 105 L C 1.394 178.362 176.870 0.164 0.000 1.115 105 L CA 0.120 55.031 54.840 0.119 0.000 0.820 105 L CB 1.016 43.124 42.059 0.082 0.000 1.135 105 L HN -0.003 nan 8.230 nan 0.000 0.445 106 V N 3.346 123.369 119.914 0.181 0.000 2.307 106 V HA -0.112 4.014 4.120 0.011 0.000 0.245 106 V C 0.870 177.072 176.094 0.179 0.000 1.045 106 V CA 1.150 63.594 62.300 0.240 0.000 1.024 106 V CB -0.327 31.627 31.823 0.218 0.000 0.651 106 V HN 0.462 nan 8.190 nan 0.000 0.449 107 L N 1.354 122.641 121.223 0.106 0.000 2.334 107 L HA 0.426 4.773 4.340 0.011 0.000 0.275 107 L C -1.606 175.329 176.870 0.108 0.000 1.036 107 L CA -1.619 53.285 54.840 0.107 0.000 0.807 107 L CB 0.914 42.981 42.059 0.014 0.000 1.231 107 L HN 0.199 nan 8.230 nan 0.000 0.438 121 P HA 0.247 nan 4.420 nan 0.000 0.255 121 P C 1.006 178.315 177.300 0.016 0.000 1.173 121 P CA 0.425 63.531 63.100 0.010 0.000 0.780 121 P CB 0.055 31.760 31.700 0.008 0.000 0.758 122 A N 4.603 127.434 122.820 0.018 0.000 2.093 122 A HA -0.263 4.063 4.320 0.011 0.000 0.222 122 A C 1.980 179.575 177.584 0.019 0.000 1.162 122 A CA 1.831 53.882 52.037 0.023 0.000 0.655 122 A CB -0.614 18.399 19.000 0.021 0.000 0.805 122 A HN 0.708 nan 8.150 nan 0.000 0.461 123 E N -0.393 119.815 120.200 0.014 0.000 2.017 123 E HA -0.323 4.033 4.350 0.011 0.000 0.193 123 E C 2.129 178.738 176.600 0.015 0.000 0.997 123 E CA 1.459 57.866 56.400 0.012 0.000 0.804 123 E CB -0.652 29.054 29.700 0.009 0.000 0.757 123 E HN 0.780 nan 8.360 nan 0.000 0.448 124 Q N 0.436 120.247 119.800 0.018 0.000 2.172 124 Q HA -0.106 4.240 4.340 0.011 0.000 0.200 124 Q C 2.329 178.348 176.000 0.032 0.000 0.964 124 Q CA 0.645 56.462 55.803 0.022 0.000 0.855 124 Q CB 0.012 28.761 28.738 0.018 0.000 0.918 124 Q HN 0.312 nan 8.270 nan 0.000 0.444 125 L N 0.433 121.678 121.223 0.037 0.000 2.017 125 L HA -0.174 4.172 4.340 0.011 0.000 0.208 125 L C 2.014 178.922 176.870 0.063 0.000 1.073 125 L CA 1.543 56.420 54.840 0.062 0.000 0.745 125 L CB -0.770 41.331 42.059 0.071 0.000 0.894 125 L HN 0.330 nan 8.230 nan 0.000 0.432 126 L N -0.377 120.863 121.223 0.029 0.000 2.046 126 L HA -0.184 4.162 4.340 0.011 0.000 0.208 126 L C 2.797 179.672 176.870 0.007 0.000 1.077 126 L CA 2.152 56.988 54.840 -0.006 0.000 0.747 126 L CB -1.213 40.838 42.059 -0.012 0.000 0.896 126 L HN 0.682 nan 8.230 nan 0.000 0.432 127 S N -1.185 114.529 115.700 0.024 0.000 2.368 127 S HA -0.246 4.230 4.470 0.011 0.000 0.225 127 S C 1.795 176.433 174.600 0.062 0.000 1.030 127 S CA 1.006 59.227 58.200 0.034 0.000 0.999 127 S CB -0.438 62.781 63.200 0.031 0.000 0.844 127 S HN 0.513 nan 8.310 nan 0.000 0.459 128 Q N 1.093 120.938 119.800 0.074 0.000 2.124 128 Q HA 0.058 4.404 4.340 0.011 0.000 0.202 128 Q C 2.605 178.707 176.000 0.170 0.000 0.977 128 Q CA 1.377 57.247 55.803 0.111 0.000 0.850 128 Q CB -0.510 28.285 28.738 0.095 0.000 0.901 128 Q HN 0.790 nan 8.270 nan 0.000 0.429 129 A N 1.175 124.078 122.820 0.137 0.000 1.898 129 A HA -0.161 4.165 4.320 0.011 0.000 0.216 129 A C 1.983 179.646 177.584 0.131 0.000 1.181 129 A CA 1.062 53.179 52.037 0.133 0.000 0.620 129 A CB -0.303 18.566 19.000 -0.218 0.000 0.819 129 A HN 0.189 nan 8.150 nan 0.000 0.442 130 R N -0.510 120.029 120.500 0.066 0.000 2.081 130 R HA -0.163 4.184 4.340 0.011 0.000 0.235 130 R C 2.010 178.390 176.300 0.133 0.000 1.131 130 R CA 1.648 57.793 56.100 0.076 0.000 0.960 130 R CB -0.492 29.829 30.300 0.034 0.000 0.856 130 R HN 0.729 nan 8.270 nan 0.000 0.436 131 D N 0.150 120.635 120.400 0.142 0.000 2.123 131 D HA -0.218 4.429 4.640 0.011 0.000 0.196 131 D C 1.667 178.086 176.300 0.199 0.000 0.992 131 D CA 1.040 55.131 54.000 0.151 0.000 0.833 131 D CB -0.071 40.815 40.800 0.142 0.000 0.954 131 D HN 0.143 nan 8.370 nan 0.000 0.455 132 F N 0.716 120.754 119.950 0.148 0.000 2.146 132 F HA -0.063 4.470 4.527 0.009 0.000 0.298 132 F C 1.901 177.846 175.800 0.241 0.000 1.096 132 F CA 0.965 59.087 58.000 0.203 0.000 1.275 132 F CB -0.169 38.957 39.000 0.210 0.000 1.008 132 F HN 0.003 nan 8.300 nan 0.000 0.480 133 I N 0.851 121.462 120.570 0.068 0.000 2.286 133 I HA -0.289 3.888 4.170 0.011 0.000 0.248 133 I C 1.962 178.135 176.117 0.092 0.000 1.115 133 I CA 1.117 62.469 61.300 0.087 0.000 1.392 133 I CB -1.664 36.485 38.000 0.248 0.000 1.065 133 I HN 0.221 nan 8.210 nan 0.000 0.418 134 N N 0.967 119.739 118.700 0.121 0.000 2.120 134 N HA -0.188 4.559 4.740 0.011 0.000 0.188 134 N C 1.842 177.301 175.510 -0.084 0.000 1.024 134 N CA 1.105 54.200 53.050 0.075 0.000 0.852 134 N CB -0.362 38.211 38.487 0.143 0.000 1.003 134 N HN 0.495 nan 8.380 nan 0.000 0.424 135 Q N -0.557 119.198 119.800 -0.076 0.000 2.096 135 Q HA -0.183 4.163 4.340 0.011 0.000 0.204 135 Q C 1.803 177.581 176.000 -0.371 0.000 0.982 135 Q CA 1.311 57.065 55.803 -0.082 0.000 0.850 135 Q CB -0.254 28.552 28.738 0.115 0.000 0.901 135 Q HN 0.460 nan 8.270 nan 0.000 0.422 136 Y N -0.090 119.765 120.300 -0.743 0.000 2.145 136 Y HA -0.279 4.277 4.550 0.009 0.000 0.286 136 Y C 1.701 177.055 175.900 -0.910 0.000 1.145 136 Y CA 1.571 58.972 58.100 -1.165 0.000 1.148 136 Y CB -0.412 37.447 38.460 -1.002 0.000 0.981 136 Y HN 0.086 nan 8.280 nan 0.000 0.507 137 Y N -0.514 119.409 120.300 -0.629 0.000 2.352 137 Y HA -0.190 4.367 4.550 0.011 0.000 0.292 137 Y C 2.744 178.319 175.900 -0.543 0.000 1.136 137 Y CA 1.625 59.327 58.100 -0.664 0.000 1.227 137 Y CB -0.440 37.486 38.460 -0.890 0.000 0.991 137 Y HN 0.080 nan 8.280 nan 0.000 0.545 138 S N -0.727 114.758 115.700 -0.357 0.000 2.383 138 S HA -0.193 4.284 4.470 0.011 0.000 0.227 138 S C 2.254 176.677 174.600 -0.295 0.000 1.026 138 S CA 1.303 59.360 58.200 -0.240 0.000 0.981 138 S CB -0.528 62.586 63.200 -0.144 0.000 0.818 138 S HN 0.633 nan 8.310 nan 0.000 0.472 139 S N 2.364 117.785 115.700 -0.465 0.000 2.423 139 S HA -0.036 4.441 4.470 0.011 0.000 0.231 139 S C 1.597 175.934 174.600 -0.438 0.000 1.014 139 S CA 0.979 58.922 58.200 -0.428 0.000 0.965 139 S CB -0.768 62.052 63.200 -0.633 0.000 0.785 139 S HN 0.725 nan 8.310 nan 0.000 0.495 140 I N -3.126 117.083 120.570 -0.601 0.000 3.904 140 I HA 0.406 4.582 4.170 0.011 0.000 0.333 140 I C -0.328 175.626 176.117 -0.273 0.000 1.361 140 I CA -0.515 60.509 61.300 -0.459 0.000 1.116 140 I CB -0.084 37.540 38.000 -0.627 0.000 1.028 140 I HN -0.123 nan 8.210 nan 0.000 0.398 141 K N 2.028 122.291 120.400 -0.228 0.000 3.125 141 K HA -0.142 4.184 4.320 0.011 0.000 0.268 141 K C -0.134 176.416 176.600 -0.083 0.000 1.078 141 K CA 0.468 56.677 56.287 -0.129 0.000 0.775 141 K CB -1.642 30.801 32.500 -0.096 0.000 1.253 141 K HN 0.554 nan 8.250 nan 0.000 0.486 142 R N -0.609 119.849 120.500 -0.069 0.000 2.668 142 R HA 0.104 4.450 4.340 0.011 0.000 0.435 142 R C 0.064 176.406 176.300 0.070 0.000 1.059 142 R CA -0.309 55.810 56.100 0.033 0.000 1.073 142 R CB 0.846 31.217 30.300 0.119 0.000 1.401 142 R HN 0.168 nan 8.270 nan 0.000 0.590 143 S N -0.155 115.552 115.700 0.011 0.000 2.537 143 S HA 0.304 4.780 4.470 0.011 0.000 0.286 143 S C 1.341 176.043 174.600 0.170 0.000 1.299 143 S CA 1.423 59.662 58.200 0.065 0.000 1.067 143 S CB 0.381 63.590 63.200 0.015 0.000 0.864 143 S HN 0.747 nan 8.310 nan 0.000 0.494 144 G N 3.174 112.197 108.800 0.372 0.000 2.179 144 G HA2 -0.287 3.679 3.960 0.011 0.000 0.260 144 G HA3 -0.287 3.679 3.960 0.011 0.000 0.260 144 G C 0.269 175.186 174.900 0.028 0.000 0.977 144 G CA 0.498 45.657 45.100 0.099 0.000 0.641 144 G HN 1.556 nan 8.290 nan 0.000 0.533 145 S N -0.771 114.965 115.700 0.061 0.000 2.624 145 S HA 0.478 4.954 4.470 0.011 0.000 0.263 145 S C 1.332 175.912 174.600 -0.033 0.000 1.287 145 S CA 0.679 58.889 58.200 0.016 0.000 0.990 145 S CB 1.509 64.736 63.200 0.044 0.000 0.950 145 S HN 0.518 nan 8.310 nan 0.000 0.561 146 Q N 0.639 120.422 119.800 -0.028 0.000 2.096 146 Q HA -0.156 4.190 4.340 0.011 0.000 0.204 146 Q C 2.213 178.176 176.000 -0.062 0.000 0.982 146 Q CA 1.680 57.457 55.803 -0.045 0.000 0.850 146 Q CB -0.783 27.942 28.738 -0.021 0.000 0.901 146 Q HN 0.936 nan 8.270 nan 0.000 0.422 147 A N 0.204 123.004 122.820 -0.033 0.000 1.933 147 A HA -0.244 4.082 4.320 0.011 0.000 0.218 147 A C 1.905 179.332 177.584 -0.261 0.000 1.175 147 A CA 1.695 53.716 52.037 -0.027 0.000 0.628 147 A CB -1.049 18.026 19.000 0.125 0.000 0.814 147 A HN 0.721 nan 8.150 nan 0.000 0.444 148 H N -1.018 117.663 119.070 -0.649 0.000 2.293 148 H HA -0.156 4.407 4.556 0.011 0.000 0.300 148 H C 2.139 177.134 175.328 -0.556 0.000 1.082 148 H CA 1.614 56.957 56.048 -1.175 0.000 1.308 148 H CB 0.123 29.434 29.762 -0.752 0.000 1.375 148 H HN 0.437 nan 8.280 nan 0.000 0.495 149 E N 0.535 120.526 120.200 -0.348 0.000 2.110 149 E HA -0.141 4.215 4.350 0.011 0.000 0.193 149 E C 2.203 178.693 176.600 -0.183 0.000 0.988 149 E CA 1.289 57.506 56.400 -0.304 0.000 0.804 149 E CB 0.021 29.591 29.700 -0.217 0.000 0.745 149 E HN 0.592 nan 8.360 nan 0.000 0.458 150 E N -0.381 119.739 120.200 -0.133 0.000 2.106 150 E HA -0.195 4.161 4.350 0.011 0.000 0.192 150 E C 2.102 178.676 176.600 -0.043 0.000 0.984 150 E CA 0.851 57.211 56.400 -0.068 0.000 0.806 150 E CB -0.020 29.660 29.700 -0.032 0.000 0.750 150 E HN -0.037 nan 8.360 nan 0.000 0.458 151 R N 1.258 121.727 120.500 -0.051 0.000 2.075 151 R HA -0.086 4.260 4.340 0.011 0.000 0.232 151 R C 2.124 178.431 176.300 0.011 0.000 1.126 151 R CA 1.077 57.199 56.100 0.036 0.000 0.963 151 R CB -0.541 29.849 30.300 0.150 0.000 0.858 151 R HN 0.125 nan 8.270 nan 0.000 0.435 152 L N 0.220 121.416 121.223 -0.045 0.000 2.012 152 L HA -0.227 4.119 4.340 0.011 0.000 0.210 152 L C 2.566 179.396 176.870 -0.066 0.000 1.073 152 L CA 1.799 56.602 54.840 -0.061 0.000 0.748 152 L CB -0.477 41.503 42.059 -0.132 0.000 0.891 152 L HN 0.341 nan 8.230 nan 0.000 0.431 153 Q N -0.638 119.123 119.800 -0.066 0.000 2.167 153 Q HA -0.241 4.106 4.340 0.011 0.000 0.202 153 Q C 2.106 178.091 176.000 -0.025 0.000 0.970 153 Q CA 1.289 57.063 55.803 -0.048 0.000 0.855 153 Q CB -0.057 28.654 28.738 -0.047 0.000 0.911 153 Q HN 0.497 nan 8.270 nan 0.000 0.438 154 E N 0.271 120.465 120.200 -0.010 0.000 2.106 154 E HA -0.154 4.203 4.350 0.011 0.000 0.192 154 E C 1.877 178.487 176.600 0.016 0.000 0.984 154 E CA 0.917 57.328 56.400 0.018 0.000 0.806 154 E CB 0.263 29.990 29.700 0.044 0.000 0.750 154 E HN 0.134 nan 8.360 nan 0.000 0.458 155 V N 1.368 121.266 119.914 -0.027 0.000 2.379 155 V HA -0.210 3.916 4.120 0.011 0.000 0.245 155 V C 2.022 178.054 176.094 -0.103 0.000 1.044 155 V CA 1.958 64.188 62.300 -0.116 0.000 1.036 155 V CB -0.440 31.193 31.823 -0.317 0.000 0.664 155 V HN 0.269 nan 8.190 nan 0.000 0.453 156 E N 0.590 120.742 120.200 -0.079 0.000 2.077 156 E HA -0.201 4.156 4.350 0.011 0.000 0.193 156 E C 2.319 178.911 176.600 -0.014 0.000 0.989 156 E CA 1.382 57.752 56.400 -0.051 0.000 0.800 156 E CB -0.348 29.325 29.700 -0.046 0.000 0.746 156 E HN 0.594 nan 8.360 nan 0.000 0.452 157 A N 1.269 124.088 122.820 -0.002 0.000 1.930 157 A HA -0.235 4.091 4.320 0.011 0.000 0.217 157 A C 2.048 179.654 177.584 0.038 0.000 1.175 157 A CA 1.554 53.600 52.037 0.015 0.000 0.627 157 A CB -0.371 18.638 19.000 0.016 0.000 0.815 157 A HN 0.245 nan 8.150 nan 0.000 0.443 158 E N -0.272 119.963 120.200 0.057 0.000 2.047 158 E HA -0.116 4.241 4.350 0.011 0.000 0.191 158 E C 1.835 178.498 176.600 0.105 0.000 0.987 158 E CA 1.344 57.805 56.400 0.103 0.000 0.799 158 E CB -0.094 29.708 29.700 0.170 0.000 0.752 158 E HN 0.293 nan 8.360 nan 0.000 0.449 159 V N 1.228 121.193 119.914 0.086 0.000 2.343 159 V HA -0.259 3.868 4.120 0.011 0.000 0.247 159 V C 2.431 178.557 176.094 0.053 0.000 1.051 159 V CA 1.720 64.069 62.300 0.081 0.000 1.036 159 V CB -0.764 31.088 31.823 0.048 0.000 0.654 159 V HN 0.448 nan 8.190 nan 0.000 0.451 160 A N 0.612 123.452 122.820 0.035 0.000 1.908 160 A HA -0.231 4.096 4.320 0.011 0.000 0.218 160 A C 2.463 180.066 177.584 0.031 0.000 1.181 160 A CA 2.598 54.651 52.037 0.026 0.000 0.627 160 A CB -0.582 18.427 19.000 0.016 0.000 0.818 160 A HN 0.705 nan 8.150 nan 0.000 0.445 161 S N -2.198 113.526 115.700 0.040 0.000 2.503 161 S HA 0.011 4.487 4.470 0.011 0.000 0.215 161 S C 1.448 176.077 174.600 0.048 0.000 1.003 161 S CA 1.196 59.420 58.200 0.039 0.000 0.910 161 S CB -0.275 62.948 63.200 0.038 0.000 0.790 161 S HN 0.786 nan 8.310 nan 0.000 0.514 162 T N -3.955 110.637 114.554 0.063 0.000 2.975 162 T HA 0.534 4.891 4.350 0.011 0.000 0.261 162 T C 1.594 176.333 174.700 0.066 0.000 0.984 162 T CA 0.781 62.924 62.100 0.071 0.000 0.911 162 T CB 0.160 69.089 68.868 0.102 0.000 1.127 162 T HN 1.169 nan 8.240 nan 0.000 0.514 163 G N 0.363 109.200 108.800 0.062 0.000 2.176 163 G HA2 -0.197 3.769 3.960 0.011 0.000 0.253 163 G HA3 -0.197 3.769 3.960 0.011 0.000 0.253 163 G C 0.209 175.145 174.900 0.061 0.000 0.979 163 G CA 0.647 45.777 45.100 0.051 0.000 0.641 163 G HN 1.044 nan 8.290 nan 0.000 0.530 164 T N -1.464 113.143 114.554 0.088 0.000 2.645 164 T HA 0.711 5.067 4.350 0.011 0.000 0.300 164 T C -1.226 173.592 174.700 0.197 0.000 1.210 164 T CA 0.420 62.572 62.100 0.087 0.000 1.034 164 T CB 1.411 70.250 68.868 -0.047 0.000 1.537 164 T HN 1.536 nan 8.240 nan 0.000 0.492 165 Y N -0.791 119.456 120.300 -0.088 0.000 2.705 165 Y HA 0.842 5.398 4.550 0.010 0.000 0.332 165 Y C -1.606 174.177 175.900 -0.195 0.000 1.221 165 Y CA -1.176 56.927 58.100 0.005 0.000 1.059 165 Y CB 0.919 39.405 38.460 0.043 0.000 1.298 165 Y HN 0.762 nan 8.280 nan 0.000 0.459 166 H N 0.623 119.712 119.070 0.031 0.000 2.690 166 H HA 0.625 5.187 4.556 0.010 0.000 0.368 166 H C -1.058 174.302 175.328 0.054 0.000 1.150 166 H CA -0.826 55.182 56.048 -0.068 0.000 1.174 166 H CB 2.020 31.787 29.762 0.010 0.000 1.684 166 H HN 0.722 nan 8.280 nan 0.000 0.538 167 L N 2.186 123.465 121.223 0.092 0.000 2.375 167 L HA 0.450 4.796 4.340 0.011 0.000 0.271 167 L C 0.332 177.268 176.870 0.110 0.000 1.107 167 L CA -0.942 53.978 54.840 0.134 0.000 0.806 167 L CB 0.560 42.661 42.059 0.069 0.000 1.146 167 L HN 0.380 nan 8.230 nan 0.000 0.447 168 R N 0.894 121.441 120.500 0.077 0.000 2.615 168 R HA 0.043 4.390 4.340 0.011 0.000 0.270 168 R C 1.033 177.330 176.300 -0.005 0.000 1.081 168 R CA -0.260 55.858 56.100 0.029 0.000 1.154 168 R CB 0.180 30.475 30.300 -0.008 0.000 1.063 168 R HN 0.629 nan 8.270 nan 0.000 0.519 169 E N 0.753 120.952 120.200 -0.002 0.000 2.070 169 E HA -0.253 4.103 4.350 0.011 0.000 0.197 169 E C 1.105 177.697 176.600 -0.013 0.000 1.004 169 E CA 2.180 58.573 56.400 -0.012 0.000 0.805 169 E CB 0.125 29.824 29.700 -0.001 0.000 0.744 169 E HN 0.644 nan 8.360 nan 0.000 0.451 170 S N 0.104 115.798 115.700 -0.011 0.000 2.399 170 S HA -0.163 4.313 4.470 0.011 0.000 0.231 170 S C 1.743 176.348 174.600 0.008 0.000 1.022 170 S CA 1.250 59.471 58.200 0.034 0.000 0.983 170 S CB -0.287 62.967 63.200 0.089 0.000 0.803 170 S HN 0.344 nan 8.310 nan 0.000 0.480 171 E N 0.865 120.942 120.200 -0.206 0.000 2.106 171 E HA -0.026 4.330 4.350 0.011 0.000 0.192 171 E C 2.007 178.728 176.600 0.202 0.000 0.984 171 E CA 0.997 57.297 56.400 -0.168 0.000 0.806 171 E CB -0.302 29.300 29.700 -0.163 0.000 0.750 171 E HN 0.441 nan 8.360 nan 0.000 0.458 172 L N 0.760 122.009 121.223 0.044 0.000 2.056 172 L HA -0.138 4.208 4.340 0.011 0.000 0.207 172 L C 2.170 179.024 176.870 -0.027 0.000 1.078 172 L CA 1.316 56.120 54.840 -0.061 0.000 0.749 172 L CB -0.265 41.699 42.059 -0.158 0.000 0.901 172 L HN -0.069 nan 8.230 nan 0.000 0.433 173 V N -0.381 119.553 119.914 0.032 0.000 2.295 173 V HA -0.315 3.811 4.120 0.011 0.000 0.246 173 V C 2.352 178.538 176.094 0.153 0.000 1.049 173 V CA 2.190 64.522 62.300 0.054 0.000 1.024 173 V CB -0.951 30.912 31.823 0.065 0.000 0.648 173 V HN 0.574 nan 8.190 nan 0.000 0.447 174 F N 2.049 122.084 119.950 0.141 0.000 2.126 174 F HA -0.078 4.454 4.527 0.009 0.000 0.299 174 F C 2.138 178.072 175.800 0.224 0.000 1.096 174 F CA 1.739 59.871 58.000 0.220 0.000 1.255 174 F CB -0.941 38.264 39.000 0.342 0.000 0.997 174 F HN 0.121 nan 8.300 nan 0.000 0.479 175 G N -0.259 108.621 108.800 0.133 0.000 2.421 175 G HA2 -0.201 3.765 3.960 0.011 0.000 0.216 175 G HA3 -0.201 3.765 3.960 0.011 0.000 0.216 175 G C 1.836 176.605 174.900 -0.220 0.000 1.171 175 G CA 0.888 45.955 45.100 -0.055 0.000 0.775 175 G HN 0.639 nan 8.290 nan 0.000 0.543 176 A N 0.825 123.542 122.820 -0.171 0.000 1.902 176 A HA -0.004 4.323 4.320 0.011 0.000 0.217 176 A C 2.306 179.878 177.584 -0.019 0.000 1.181 176 A CA 1.968 53.910 52.037 -0.158 0.000 0.623 176 A CB -0.357 18.580 19.000 -0.106 0.000 0.818 176 A HN 0.376 nan 8.150 nan 0.000 0.443 177 K N -0.764 119.663 120.400 0.045 0.000 2.097 177 K HA -0.136 4.191 4.320 0.011 0.000 0.206 177 K C 2.251 178.886 176.600 0.059 0.000 1.049 177 K CA 1.317 57.734 56.287 0.217 0.000 0.933 177 K CB -0.126 32.559 32.500 0.308 0.000 0.717 177 K HN 0.395 nan 8.250 nan 0.000 0.442 178 Q N 0.062 119.715 119.800 -0.244 0.000 2.167 178 Q HA -0.052 4.294 4.340 0.011 0.000 0.202 178 Q C 2.141 177.987 176.000 -0.258 0.000 0.970 178 Q CA 1.320 56.886 55.803 -0.395 0.000 0.855 178 Q CB -0.175 28.214 28.738 -0.581 0.000 0.911 178 Q HN 0.315 nan 8.270 nan 0.000 0.438 179 A N 0.127 122.804 122.820 -0.238 0.000 1.933 179 A HA -0.176 4.151 4.320 0.011 0.000 0.218 179 A C 1.807 179.425 177.584 0.057 0.000 1.175 179 A CA 1.283 53.144 52.037 -0.294 0.000 0.628 179 A CB -0.864 17.617 19.000 -0.865 0.000 0.814 179 A HN 0.515 nan 8.150 nan 0.000 0.444 180 W N 0.986 122.293 121.300 0.012 0.000 2.378 180 W HA -0.120 4.545 4.660 0.008 0.000 0.313 180 W C 2.343 178.813 176.519 -0.081 0.000 1.197 180 W CA 1.513 58.896 57.345 0.064 0.000 1.304 180 W CB -0.778 28.711 29.460 0.048 0.000 1.148 180 W HN 0.366 nan 8.180 nan 0.000 0.494 181 R N 0.379 120.791 120.500 -0.145 0.000 2.117 181 R HA -0.211 4.135 4.340 0.011 0.000 0.243 181 R C 1.571 177.696 176.300 -0.292 0.000 1.143 181 R CA 1.955 57.739 56.100 -0.527 0.000 0.968 181 R CB -0.595 29.072 30.300 -1.057 0.000 0.863 181 R HN 0.112 nan 8.270 nan 0.000 0.444 182 N N 0.229 118.817 118.700 -0.186 0.000 2.467 182 N HA 0.019 4.765 4.740 0.011 0.000 0.184 182 N C -0.352 175.108 175.510 -0.083 0.000 1.106 182 N CA 0.690 53.658 53.050 -0.137 0.000 0.892 182 N CB 0.392 38.801 38.487 -0.129 0.000 0.969 182 N HN 0.185 nan 8.380 nan 0.000 0.454 183 A N 2.062 124.880 122.820 -0.003 0.000 2.489 183 A HA 0.229 4.556 4.320 0.011 0.000 0.289 183 A C -1.259 176.300 177.584 -0.042 0.000 1.216 183 A CA -0.928 51.108 52.037 -0.002 0.000 0.883 183 A CB 0.262 19.305 19.000 0.072 0.000 1.110 183 A HN 0.010 nan 8.150 nan 0.000 0.523 184 P HA -0.117 nan 4.420 nan 0.000 0.221 184 P C 1.065 178.309 177.300 -0.093 0.000 1.145 184 P CA 1.112 64.150 63.100 -0.103 0.000 0.795 184 P CB 0.162 31.767 31.700 -0.159 0.000 0.775 185 R N -2.152 118.257 120.500 -0.151 0.000 2.317 185 R HA 0.152 4.498 4.340 0.011 0.000 0.208 185 R C 0.156 176.458 176.300 0.004 0.000 0.914 185 R CA -0.138 55.889 56.100 -0.122 0.000 1.060 185 R CB -0.359 29.665 30.300 -0.460 0.000 1.015 185 R HN 0.173 nan 8.270 nan 0.000 0.498 186 C N 0.564 119.854 119.300 -0.018 0.000 2.265 186 C HA 0.231 4.697 4.460 0.011 0.000 0.332 186 C C 1.809 176.759 174.990 -0.067 0.000 1.248 186 C CA -0.673 58.358 59.018 0.022 0.000 1.727 186 C CB 0.544 28.359 27.740 0.125 0.000 2.348 186 C HN 0.275 nan 8.230 nan 0.000 0.519 187 V N 6.024 125.852 119.914 -0.143 0.000 3.461 187 V HA 0.201 4.327 4.120 0.011 0.000 0.267 187 V C 1.769 177.884 176.094 0.036 0.000 1.186 187 V CA 2.052 64.168 62.300 -0.308 0.000 1.154 187 V CB -0.135 31.527 31.823 -0.270 0.000 0.802 187 V HN 1.073 nan 8.190 nan 0.000 0.474 188 G N -0.592 108.259 108.800 0.085 0.000 3.371 188 G HA2 0.039 4.006 3.960 0.011 0.000 0.248 188 G HA3 0.039 4.006 3.960 0.011 0.000 0.248 188 G C 1.237 176.175 174.900 0.064 0.000 1.161 188 G CA -0.333 44.832 45.100 0.109 0.000 0.796 188 G HN 0.449 nan 8.290 nan 0.000 0.539 189 R N -0.318 120.140 120.500 -0.069 0.000 2.328 189 R HA 0.039 4.385 4.340 0.011 0.000 0.207 189 R C 1.998 177.886 176.300 -0.686 0.000 1.056 189 R CA 0.092 55.856 56.100 -0.560 0.000 1.016 189 R CB -0.147 29.771 30.300 -0.637 0.000 0.872 189 R HN 0.397 nan 8.270 nan 0.000 0.471 190 I N 1.195 121.556 120.570 -0.349 0.000 2.454 190 I HA -0.252 3.924 4.170 0.011 0.000 0.254 190 I C 1.548 177.564 176.117 -0.169 0.000 1.156 190 I CA 1.623 62.857 61.300 -0.110 0.000 1.433 190 I CB 0.065 38.095 38.000 0.051 0.000 1.082 190 I HN 0.092 nan 8.210 nan 0.000 0.432 191 Q N 0.146 119.794 119.800 -0.253 0.000 2.444 191 Q HA -0.097 4.250 4.340 0.011 0.000 0.206 191 Q C 1.748 177.353 176.000 -0.659 0.000 0.948 191 Q CA 0.540 56.184 55.803 -0.264 0.000 0.946 191 Q CB -0.482 28.260 28.738 0.006 0.000 1.027 191 Q HN 0.828 nan 8.270 nan 0.000 0.513 192 W N 0.209 120.826 121.300 -1.139 0.000 2.308 192 W HA -0.149 4.519 4.660 0.013 0.000 0.301 192 W C 1.186 177.424 176.519 -0.469 0.000 1.220 192 W CA 1.245 57.780 57.345 -1.349 0.000 1.240 192 W CB -1.285 27.540 29.460 -1.058 0.000 1.142 192 W HN 0.097 nan 8.180 nan 0.000 0.521 193 G N 1.087 109.171 108.800 -1.194 0.000 2.744 193 G HA2 -0.150 3.817 3.960 0.011 0.000 0.211 193 G HA3 -0.150 3.817 3.960 0.011 0.000 0.211 193 G C 1.562 176.242 174.900 -0.367 0.000 1.143 193 G CA 0.107 44.616 45.100 -0.985 0.000 0.788 193 G HN 0.289 nan 8.290 nan 0.000 0.534 194 K N -0.327 119.958 120.400 -0.192 0.000 2.372 194 K HA 0.206 4.533 4.320 0.011 0.000 0.200 194 K C 0.126 176.794 176.600 0.114 0.000 1.022 194 K CA -0.621 55.658 56.287 -0.013 0.000 1.125 194 K CB 0.339 32.862 32.500 0.038 0.000 0.855 194 K HN 0.219 nan 8.250 nan 0.000 0.524 195 L N 2.248 123.598 121.223 0.212 0.000 2.559 195 L HA -0.042 4.304 4.340 0.011 0.000 0.274 195 L C -0.051 176.824 176.870 0.009 0.000 1.205 195 L CA 0.539 55.505 54.840 0.210 0.000 0.907 195 L CB 0.404 42.668 42.059 0.342 0.000 1.153 195 L HN -0.012 nan 8.230 nan 0.000 0.490 196 Q N 3.707 123.446 119.800 -0.102 0.000 2.322 196 Q HA 0.386 4.732 4.340 0.011 0.000 0.256 196 Q C -1.301 174.351 176.000 -0.579 0.000 0.960 196 Q CA -0.159 55.420 55.803 -0.373 0.000 0.934 196 Q CB 1.058 29.494 28.738 -0.504 0.000 1.200 196 Q HN 0.526 nan 8.270 nan 0.000 0.435 197 V N 6.257 125.875 119.914 -0.494 0.000 2.348 197 V HA 0.352 4.479 4.120 0.011 0.000 0.270 197 V C -0.622 175.185 176.094 -0.479 0.000 1.037 197 V CA -0.490 61.573 62.300 -0.394 0.000 0.872 197 V CB 0.058 31.763 31.823 -0.196 0.000 1.002 197 V HN 0.611 nan 8.190 nan 0.000 0.464 198 F N 2.741 122.572 119.950 -0.198 0.000 2.405 198 F HA 0.371 4.902 4.527 0.005 0.000 0.355 198 F C 0.572 176.200 175.800 -0.287 0.000 1.121 198 F CA -1.077 56.787 58.000 -0.227 0.000 1.112 198 F CB 0.914 39.779 39.000 -0.225 0.000 1.126 198 F HN 0.398 nan 8.300 nan 0.000 0.481 199 D N 3.057 123.420 120.400 -0.062 0.000 2.339 199 D HA 0.422 5.068 4.640 0.011 0.000 0.241 199 D C -0.003 176.111 176.300 -0.311 0.000 1.183 199 D CA 0.105 53.995 54.000 -0.184 0.000 0.859 199 D CB 1.260 41.998 40.800 -0.103 0.000 1.067 199 D HN 0.631 nan 8.370 nan 0.000 0.484 200 A N 4.561 127.036 122.820 -0.575 0.000 2.631 200 A HA 0.156 4.482 4.320 0.011 0.000 0.294 200 A C 1.467 178.752 177.584 -0.499 0.000 1.156 200 A CA -0.390 51.073 52.037 -0.956 0.000 0.963 200 A CB 0.074 17.945 19.000 -1.882 0.000 1.202 200 A HN 0.534 nan 8.150 nan 0.000 0.523 201 R N 0.671 121.015 120.500 -0.261 0.000 2.357 201 R HA -0.075 4.271 4.340 0.011 0.000 0.202 201 R C 0.470 176.745 176.300 -0.042 0.000 1.047 201 R CA 1.167 57.199 56.100 -0.112 0.000 1.034 201 R CB 0.047 30.338 30.300 -0.014 0.000 0.875 201 R HN 0.658 nan 8.270 nan 0.000 0.473 202 D N -0.979 119.412 120.400 -0.014 0.000 2.340 202 D HA -0.046 4.601 4.640 0.011 0.000 0.217 202 D C 0.232 176.616 176.300 0.139 0.000 1.081 202 D CA -0.355 53.688 54.000 0.073 0.000 0.842 202 D CB -0.531 40.329 40.800 0.099 0.000 0.934 202 D HN -0.032 nan 8.370 nan 0.000 0.511 203 C N 1.660 121.034 119.300 0.125 0.000 2.642 203 C HA 0.367 4.834 4.460 0.011 0.000 0.420 203 C C 1.592 176.764 174.990 0.302 0.000 1.349 203 C CA 0.552 59.727 59.018 0.261 0.000 1.821 203 C CB -0.444 27.477 27.740 0.301 0.000 2.637 203 C HN 0.477 nan 8.230 nan 0.000 0.605 204 S N 2.289 118.191 115.700 0.337 0.000 2.847 204 S HA 0.329 4.805 4.470 0.011 0.000 0.254 204 S C -0.100 174.659 174.600 0.265 0.000 1.039 204 S CA 0.199 58.603 58.200 0.342 0.000 1.113 204 S CB -0.241 63.087 63.200 0.213 0.000 1.092 204 S HN 1.250 nan 8.310 nan 0.000 0.620 205 S N -0.460 115.402 115.700 0.271 0.000 2.588 205 S HA 0.803 5.279 4.470 0.011 0.000 0.269 205 S C 0.801 175.493 174.600 0.152 0.000 1.157 205 S CA -0.335 57.961 58.200 0.159 0.000 0.824 205 S CB 0.874 64.150 63.200 0.125 0.000 1.126 205 S HN 0.526 nan 8.310 nan 0.000 0.464 206 A N 0.820 123.703 122.820 0.104 0.000 1.902 206 A HA -0.093 4.233 4.320 0.011 0.000 0.217 206 A C 2.125 179.711 177.584 0.003 0.000 1.181 206 A CA 2.293 54.385 52.037 0.091 0.000 0.623 206 A CB -1.271 17.852 19.000 0.206 0.000 0.818 206 A HN 0.931 nan 8.150 nan 0.000 0.443 207 Q N 0.228 120.110 119.800 0.137 0.000 2.096 207 Q HA -0.214 4.132 4.340 0.011 0.000 0.204 207 Q C 1.890 177.900 176.000 0.017 0.000 0.982 207 Q CA 2.422 58.275 55.803 0.083 0.000 0.850 207 Q CB -0.395 28.460 28.738 0.196 0.000 0.901 207 Q HN 0.765 nan 8.270 nan 0.000 0.422 208 E N -0.955 119.292 120.200 0.078 0.000 2.152 208 E HA -0.147 4.209 4.350 0.011 0.000 0.192 208 E C 1.878 178.589 176.600 0.184 0.000 0.983 208 E CA 0.983 57.443 56.400 0.099 0.000 0.818 208 E CB -0.087 29.712 29.700 0.165 0.000 0.758 208 E HN 0.474 nan 8.360 nan 0.000 0.467 209 M N -0.169 119.521 119.600 0.150 0.000 2.108 209 M HA -0.133 4.353 4.480 0.011 0.000 0.261 209 M C 2.099 178.444 176.300 0.074 0.000 1.066 209 M CA 1.406 56.765 55.300 0.099 0.000 1.107 209 M CB -0.315 32.121 32.600 -0.274 0.000 1.356 209 M HN 0.213 nan 8.290 nan 0.000 0.406 210 F N 0.845 120.591 119.950 -0.340 0.000 2.134 210 F HA -0.215 4.319 4.527 0.013 0.000 0.299 210 F C 2.249 177.942 175.800 -0.180 0.000 1.097 210 F CA 1.631 59.370 58.000 -0.435 0.000 1.264 210 F CB -0.148 38.245 39.000 -1.011 0.000 1.001 210 F HN 0.023 nan 8.300 nan 0.000 0.479 211 T N -0.438 114.000 114.554 -0.193 0.000 2.746 211 T HA -0.236 4.121 4.350 0.011 0.000 0.267 211 T C 1.585 176.145 174.700 -0.233 0.000 1.039 211 T CA 1.861 63.795 62.100 -0.276 0.000 1.142 211 T CB -0.729 68.008 68.868 -0.218 0.000 0.866 211 T HN 0.376 nan 8.240 nan 0.000 0.444 212 Y N 0.770 121.033 120.300 -0.062 0.000 2.181 212 Y HA -0.045 4.511 4.550 0.009 0.000 0.288 212 Y C 2.282 178.155 175.900 -0.046 0.000 1.146 212 Y CA 0.743 58.821 58.100 -0.037 0.000 1.164 212 Y CB -0.312 38.214 38.460 0.110 0.000 0.982 212 Y HN 0.160 nan 8.280 nan 0.000 0.515 213 I N -1.461 119.196 120.570 0.145 0.000 2.252 213 I HA -0.350 3.827 4.170 0.011 0.000 0.245 213 I C 2.275 178.330 176.117 -0.102 0.000 1.102 213 I CA 0.875 62.193 61.300 0.030 0.000 1.385 213 I CB -0.462 37.536 38.000 -0.003 0.000 1.064 213 I HN 0.317 nan 8.210 nan 0.000 0.414 214 C N 0.656 119.766 119.300 -0.317 0.000 2.429 214 C HA -0.128 4.338 4.460 0.011 0.000 0.277 214 C C 2.622 177.521 174.990 -0.153 0.000 1.262 214 C CA 0.799 59.627 59.018 -0.317 0.000 1.733 214 C CB -1.391 26.036 27.740 -0.523 0.000 2.010 214 C HN 0.543 nan 8.230 nan 0.000 0.483 215 N N -0.054 118.555 118.700 -0.153 0.000 2.166 215 N HA -0.134 4.612 4.740 0.011 0.000 0.186 215 N C 1.434 176.885 175.510 -0.098 0.000 1.019 215 N CA 1.414 54.375 53.050 -0.148 0.000 0.856 215 N CB -0.769 37.578 38.487 -0.233 0.000 0.993 215 N HN 0.751 nan 8.380 nan 0.000 0.426 216 H N 0.632 119.612 119.070 -0.151 0.000 2.290 216 H HA 0.041 4.604 4.556 0.013 0.000 0.298 216 H C 2.126 177.500 175.328 0.077 0.000 1.087 216 H CA 1.700 57.730 56.048 -0.031 0.000 1.291 216 H CB -0.109 29.670 29.762 0.029 0.000 1.369 216 H HN 0.092 nan 8.280 nan 0.000 0.492 217 I N 0.590 121.318 120.570 0.263 0.000 2.208 217 I HA -0.288 3.889 4.170 0.011 0.000 0.245 217 I C 2.398 178.587 176.117 0.120 0.000 1.097 217 I CA 1.530 62.939 61.300 0.181 0.000 1.363 217 I CB -0.276 37.758 38.000 0.056 0.000 1.051 217 I HN 0.337 nan 8.210 nan 0.000 0.413 218 K N -0.142 120.298 120.400 0.068 0.000 2.025 218 K HA -0.227 4.099 4.320 0.011 0.000 0.207 218 K C 2.228 178.872 176.600 0.073 0.000 1.049 218 K CA 1.683 57.997 56.287 0.046 0.000 0.933 218 K CB -0.372 32.134 32.500 0.010 0.000 0.714 218 K HN 0.255 nan 8.250 nan 0.000 0.438 219 Y N 1.336 121.631 120.300 -0.008 0.000 2.145 219 Y HA -0.243 4.310 4.550 0.005 0.000 0.286 219 Y C 2.219 178.162 175.900 0.071 0.000 1.145 219 Y CA 1.586 59.707 58.100 0.035 0.000 1.148 219 Y CB -0.266 38.231 38.460 0.060 0.000 0.981 219 Y HN 0.045 nan 8.280 nan 0.000 0.507 220 A N -0.815 122.133 122.820 0.212 0.000 1.898 220 A HA -0.156 4.170 4.320 0.011 0.000 0.216 220 A C 2.193 179.829 177.584 0.087 0.000 1.181 220 A CA 2.204 54.335 52.037 0.157 0.000 0.620 220 A CB -1.258 17.877 19.000 0.224 0.000 0.819 220 A HN 0.510 nan 8.150 nan 0.000 0.442 221 T N -0.281 114.323 114.554 0.083 0.000 2.812 221 T HA -0.089 4.268 4.350 0.011 0.000 0.264 221 T C 1.086 175.792 174.700 0.010 0.000 1.042 221 T CA 1.162 63.304 62.100 0.070 0.000 1.140 221 T CB -0.407 68.503 68.868 0.069 0.000 0.870 221 T HN 0.634 nan 8.240 nan 0.000 0.445 222 N N 1.163 119.839 118.700 -0.041 0.000 2.707 222 N HA -0.257 4.489 4.740 0.011 0.000 0.253 222 N C -0.184 175.299 175.510 -0.046 0.000 0.998 222 N CA 0.566 53.567 53.050 -0.082 0.000 0.751 222 N CB -1.312 37.084 38.487 -0.152 0.000 0.920 222 N HN 0.503 nan 8.380 nan 0.000 0.539 223 R N -2.429 118.057 120.500 -0.023 0.000 3.741 223 R HA -0.225 4.121 4.340 0.011 0.000 0.292 223 R C 1.300 177.587 176.300 -0.021 0.000 1.176 223 R CA 1.219 57.307 56.100 -0.020 0.000 0.794 223 R CB -1.902 28.382 30.300 -0.026 0.000 1.213 223 R HN 0.937 nan 8.270 nan 0.000 0.494 224 G N -0.498 108.298 108.800 -0.007 0.000 2.278 224 G HA2 -0.297 3.669 3.960 0.011 0.000 0.210 224 G HA3 -0.297 3.669 3.960 0.011 0.000 0.210 224 G C -0.070 174.820 174.900 -0.016 0.000 1.000 224 G CA -0.023 45.073 45.100 -0.005 0.000 0.635 224 G HN 0.332 nan 8.290 nan 0.000 0.495 225 N N 1.572 120.248 118.700 -0.039 0.000 3.188 225 N HA 0.473 5.220 4.740 0.011 0.000 0.279 225 N C 0.387 175.867 175.510 -0.051 0.000 1.213 225 N CA -0.435 52.573 53.050 -0.069 0.000 1.138 225 N CB -0.314 38.128 38.487 -0.075 0.000 1.417 225 N HN 0.229 nan 8.380 nan 0.000 0.526 226 L N 1.842 123.062 121.223 -0.005 0.000 2.543 226 L HA 0.068 4.415 4.340 0.011 0.000 0.285 226 L C 0.852 177.839 176.870 0.195 0.000 1.236 226 L CA 1.011 55.924 54.840 0.121 0.000 0.871 226 L CB 0.160 42.389 42.059 0.282 0.000 1.121 226 L HN 0.324 nan 8.230 nan 0.000 0.501 227 R N 1.486 122.110 120.500 0.208 0.000 2.561 227 R HA 0.422 4.769 4.340 0.011 0.000 0.297 227 R C -0.575 175.890 176.300 0.275 0.000 0.969 227 R CA -0.707 55.538 56.100 0.242 0.000 0.879 227 R CB 1.704 32.020 30.300 0.027 0.000 1.178 227 R HN 0.550 nan 8.270 nan 0.000 0.445 228 S N 1.499 117.365 115.700 0.277 0.000 2.549 228 S HA 0.403 4.879 4.470 0.011 0.000 0.286 228 S C -0.280 174.364 174.600 0.074 0.000 1.314 228 S CA 0.001 58.258 58.200 0.096 0.000 1.062 228 S CB 0.947 64.181 63.200 0.056 0.000 0.865 228 S HN 0.684 nan 8.310 nan 0.000 0.498 229 A N 3.050 125.871 122.820 0.002 0.000 2.612 229 A HA 0.809 5.135 4.320 0.011 0.000 0.293 229 A C -1.292 176.323 177.584 0.051 0.000 1.075 229 A CA -0.645 51.342 52.037 -0.082 0.000 0.680 229 A CB 1.174 20.081 19.000 -0.154 0.000 1.279 229 A HN 0.789 nan 8.150 nan 0.000 0.411 230 I N 0.480 121.071 120.570 0.035 0.000 2.656 230 I HA 0.633 4.810 4.170 0.011 0.000 0.292 230 I C -1.136 175.089 176.117 0.181 0.000 1.144 230 I CA -0.123 61.317 61.300 0.233 0.000 1.038 230 I CB 2.402 40.491 38.000 0.149 0.000 1.244 230 I HN 0.601 nan 8.210 nan 0.000 0.420 231 T N 6.345 121.042 114.554 0.238 0.000 2.770 231 T HA 0.463 4.819 4.350 0.011 0.000 0.283 231 T C -0.724 173.799 174.700 -0.296 0.000 0.988 231 T CA -0.358 61.735 62.100 -0.011 0.000 0.957 231 T CB 1.482 70.346 68.868 -0.006 0.000 0.930 231 T HN 0.267 nan 8.240 nan 0.000 0.443 232 V N 5.081 124.737 119.914 -0.429 0.000 2.347 232 V HA 0.482 4.608 4.120 0.011 0.000 0.280 232 V C -0.414 175.349 176.094 -0.552 0.000 1.021 232 V CA -0.814 61.236 62.300 -0.417 0.000 0.847 232 V CB 0.160 31.708 31.823 -0.457 0.000 0.990 232 V HN 0.717 nan 8.190 nan 0.000 0.444 233 F N 5.176 125.035 119.950 -0.152 0.000 2.380 233 F HA 0.517 5.052 4.527 0.012 0.000 0.319 233 F C -1.810 173.876 175.800 -0.190 0.000 1.113 233 F CA -2.466 55.361 58.000 -0.288 0.000 1.056 233 F CB 0.303 39.110 39.000 -0.321 0.000 1.289 233 F HN 0.301 nan 8.300 nan 0.000 0.515 234 P HA -0.036 nan 4.420 nan 0.000 0.264 234 P C -0.965 176.345 177.300 0.015 0.000 1.179 234 P CA -0.066 62.964 63.100 -0.116 0.000 0.763 234 P CB 0.180 31.718 31.700 -0.269 0.000 0.806 235 Q N 3.290 123.031 119.800 -0.098 0.000 2.492 235 Q HA 0.159 4.505 4.340 0.011 0.000 0.238 235 Q C -0.269 175.609 176.000 -0.203 0.000 1.045 235 Q CA -0.401 55.103 55.803 -0.498 0.000 0.934 235 Q CB 0.494 28.637 28.738 -0.993 0.000 1.276 235 Q HN 0.332 nan 8.270 nan 0.000 0.521 236 R N 0.066 120.429 120.500 -0.229 0.000 2.537 236 R HA 0.371 4.718 4.340 0.011 0.000 0.280 236 R C -0.599 175.636 176.300 -0.108 0.000 1.058 236 R CA 0.334 56.377 56.100 -0.096 0.000 1.057 236 R CB 0.514 30.752 30.300 -0.104 0.000 0.973 236 R HN 0.682 nan 8.270 nan 0.000 0.438 237 A N 4.331 127.133 122.820 -0.031 0.000 2.380 237 A HA 0.556 4.883 4.320 0.011 0.000 0.315 237 A C -2.320 175.258 177.584 -0.011 0.000 1.101 237 A CA -1.911 50.112 52.037 -0.022 0.000 0.771 237 A CB 1.019 20.038 19.000 0.032 0.000 1.287 237 A HN 0.536 nan 8.150 nan 0.000 0.436 238 P HA 0.244 nan 4.420 nan 0.000 0.267 238 P C 0.745 178.051 177.300 0.009 0.000 1.209 238 P CA 1.448 64.547 63.100 -0.002 0.000 0.763 238 P CB 0.727 32.429 31.700 0.004 0.000 0.816 239 G N 2.167 110.971 108.800 0.006 0.000 2.198 239 G HA2 -0.257 3.710 3.960 0.011 0.000 0.260 239 G HA3 -0.257 3.710 3.960 0.011 0.000 0.260 239 G C 0.137 175.043 174.900 0.011 0.000 1.025 239 G CA 0.087 45.192 45.100 0.009 0.000 0.769 239 G HN 0.857 nan 8.290 nan 0.000 0.507 240 R N -0.425 120.081 120.500 0.009 0.000 2.668 240 R HA 0.569 4.915 4.340 0.011 0.000 0.272 240 R C 0.719 177.019 176.300 0.000 0.000 1.019 240 R CA -0.130 55.975 56.100 0.008 0.000 0.894 240 R CB 1.006 31.321 30.300 0.025 0.000 1.228 240 R HN 0.512 nan 8.270 nan 0.000 0.460 241 G N 1.495 110.285 108.800 -0.018 0.000 2.636 241 G HA2 0.072 4.038 3.960 0.011 0.000 0.246 241 G HA3 0.072 4.038 3.960 0.011 0.000 0.246 241 G C -0.552 174.330 174.900 -0.030 0.000 1.216 241 G CA -0.303 44.782 45.100 -0.025 0.000 0.854 241 G HN 0.570 nan 8.290 nan 0.000 0.572 242 D N -0.506 119.892 120.400 -0.004 0.000 2.264 242 D HA 0.311 4.957 4.640 0.011 0.000 0.249 242 D C -0.212 176.106 176.300 0.032 0.000 1.070 242 D CA 0.072 54.103 54.000 0.052 0.000 0.912 242 D CB 1.051 41.889 40.800 0.063 0.000 1.193 242 D HN 0.089 nan 8.370 nan 0.000 0.427 243 F N 1.634 121.609 119.950 0.041 0.000 2.427 243 F HA 0.312 4.846 4.527 0.012 0.000 0.352 243 F C 1.034 176.861 175.800 0.045 0.000 1.100 243 F CA 0.098 58.113 58.000 0.025 0.000 1.191 243 F CB 0.655 39.666 39.000 0.018 0.000 1.128 243 F HN -0.175 nan 8.300 nan 0.000 0.533 244 R N 3.843 124.467 120.500 0.207 0.000 2.626 244 R HA 0.493 4.839 4.340 0.011 0.000 0.274 244 R C -1.295 175.154 176.300 0.249 0.000 1.031 244 R CA -0.820 55.414 56.100 0.224 0.000 0.898 244 R CB 2.184 32.636 30.300 0.254 0.000 1.222 244 R HN 0.622 nan 8.270 nan 0.000 0.455 245 I N 2.044 122.745 120.570 0.218 0.000 2.339 245 I HA 0.170 4.347 4.170 0.011 0.000 0.290 245 I C 0.483 176.813 176.117 0.355 0.000 0.994 245 I CA -0.411 61.013 61.300 0.207 0.000 1.191 245 I CB 1.242 39.304 38.000 0.103 0.000 1.343 245 I HN 0.530 nan 8.210 nan 0.000 0.458 246 W N 3.499 124.840 121.300 0.068 0.000 2.436 246 W HA -0.043 4.623 4.660 0.010 0.000 0.284 246 W C 0.930 177.559 176.519 0.183 0.000 1.225 246 W CA -0.041 57.412 57.345 0.179 0.000 1.271 246 W CB -0.826 28.735 29.460 0.170 0.000 1.114 246 W HN 0.407 nan 8.180 nan 0.000 0.559 247 N N 0.131 118.998 118.700 0.279 0.000 2.441 247 N HA -0.001 4.746 4.740 0.011 0.000 0.251 247 N C 1.322 176.898 175.510 0.110 0.000 1.242 247 N CA 0.906 54.040 53.050 0.141 0.000 0.898 247 N CB 0.680 39.187 38.487 0.033 0.000 1.100 247 N HN -0.093 nan 8.380 nan 0.000 0.443 248 S N 0.637 116.390 115.700 0.090 0.000 2.436 248 S HA -0.024 4.452 4.470 0.011 0.000 0.228 248 S C 0.310 174.908 174.600 -0.003 0.000 1.014 248 S CA 0.614 58.852 58.200 0.062 0.000 0.950 248 S CB 0.066 63.319 63.200 0.089 0.000 0.784 248 S HN 0.653 nan 8.310 nan 0.000 0.504 249 Q N -0.749 119.032 119.800 -0.032 0.000 2.416 249 Q HA 0.503 4.850 4.340 0.011 0.000 0.281 249 Q C 0.148 176.065 176.000 -0.137 0.000 1.067 249 Q CA -0.560 55.184 55.803 -0.099 0.000 0.809 249 Q CB 1.959 30.662 28.738 -0.058 0.000 1.418 249 Q HN 0.102 nan 8.270 nan 0.000 0.411 250 L N 0.109 121.228 121.223 -0.174 0.000 2.131 250 L HA 0.001 4.348 4.340 0.011 0.000 0.210 250 L C 0.394 177.128 176.870 -0.227 0.000 1.092 250 L CA 0.897 55.638 54.840 -0.166 0.000 0.759 250 L CB 0.094 42.054 42.059 -0.166 0.000 0.903 250 L HN 0.269 nan 8.230 nan 0.000 0.435 251 V N 0.701 120.396 119.914 -0.366 0.000 2.444 251 V HA 0.478 4.604 4.120 0.011 0.000 0.294 251 V C -0.221 175.331 176.094 -0.903 0.000 1.022 251 V CA -0.643 61.273 62.300 -0.640 0.000 0.850 251 V CB 1.670 32.996 31.823 -0.828 0.000 0.992 251 V HN 0.201 nan 8.190 nan 0.000 0.426 252 R N 2.753 122.849 120.500 -0.673 0.000 2.680 252 R HA 0.502 4.848 4.340 0.011 0.000 0.269 252 R C -1.907 174.193 176.300 -0.333 0.000 1.026 252 R CA -0.884 54.944 56.100 -0.454 0.000 0.889 252 R CB 2.529 32.738 30.300 -0.152 0.000 1.241 252 R HN 0.553 nan 8.270 nan 0.000 0.463 253 Y N 0.440 120.740 120.300 -0.001 0.000 2.310 253 Y HA 0.433 4.990 4.550 0.011 0.000 0.326 253 Y C 0.892 176.765 175.900 -0.045 0.000 1.151 253 Y CA -0.565 57.550 58.100 0.025 0.000 1.195 253 Y CB 1.223 39.777 38.460 0.156 0.000 1.210 253 Y HN 0.690 nan 8.280 nan 0.000 0.483 254 A N 1.577 124.434 122.820 0.061 0.000 2.425 254 A HA 0.564 4.890 4.320 0.011 0.000 0.242 254 A C 0.547 177.892 177.584 -0.397 0.000 1.077 254 A CA 0.292 52.197 52.037 -0.221 0.000 0.781 254 A CB -0.241 18.564 19.000 -0.325 0.000 1.020 254 A HN 0.934 nan 8.150 nan 0.000 0.494 255 G N 0.194 108.735 108.800 -0.433 0.000 2.644 255 G HA2 0.551 4.518 3.960 0.011 0.000 0.300 255 G HA3 0.551 4.518 3.960 0.011 0.000 0.300 255 G C -1.155 173.566 174.900 -0.299 0.000 1.395 255 G CA -0.270 44.633 45.100 -0.328 0.000 0.964 255 G HN 0.560 nan 8.290 nan 0.000 0.511 256 Y N 1.795 122.106 120.300 0.018 0.000 2.369 256 Y HA 0.471 5.028 4.550 0.010 0.000 0.337 256 Y C 0.825 176.723 175.900 -0.003 0.000 0.961 256 Y CA -1.180 56.930 58.100 0.018 0.000 1.186 256 Y CB 1.559 40.027 38.460 0.012 0.000 1.139 256 Y HN 0.447 nan 8.280 nan 0.000 0.494 257 R N 2.958 123.541 120.500 0.138 0.000 2.489 257 R HA 0.097 4.444 4.340 0.011 0.000 0.287 257 R C -0.325 176.015 176.300 0.067 0.000 1.053 257 R CA 0.084 56.229 56.100 0.074 0.000 1.036 257 R CB 0.300 30.632 30.300 0.053 0.000 0.966 257 R HN 0.561 nan 8.270 nan 0.000 0.432 258 Q N 2.388 122.214 119.800 0.043 0.000 2.180 258 Q HA 0.135 4.481 4.340 0.011 0.000 0.241 258 Q C 0.790 176.798 176.000 0.014 0.000 0.970 258 Q CA -0.620 55.199 55.803 0.026 0.000 0.919 258 Q CB 0.877 29.627 28.738 0.020 0.000 1.222 258 Q HN 0.628 nan 8.270 nan 0.000 0.482 259 Q N 0.814 120.616 119.800 0.004 0.000 2.045 259 Q HA -0.204 4.142 4.340 0.011 0.000 0.206 259 Q C 0.926 176.928 176.000 0.003 0.000 0.991 259 Q CA 2.206 58.009 55.803 0.000 0.000 0.851 259 Q CB -0.270 28.464 28.738 -0.006 0.000 0.911 259 Q HN 0.720 nan 8.270 nan 0.000 0.418 260 D N -1.092 119.310 120.400 0.003 0.000 2.371 260 D HA 0.090 4.737 4.640 0.011 0.000 0.234 260 D C 1.032 177.336 176.300 0.007 0.000 1.049 260 D CA 0.840 54.842 54.000 0.004 0.000 0.907 260 D CB -0.223 40.579 40.800 0.003 0.000 0.891 260 D HN 0.413 nan 8.370 nan 0.000 0.531 261 G N -0.254 108.552 108.800 0.010 0.000 2.199 261 G HA2 -0.337 3.629 3.960 0.011 0.000 0.254 261 G HA3 -0.337 3.629 3.960 0.011 0.000 0.254 261 G C 0.661 175.569 174.900 0.014 0.000 0.982 261 G CA 0.518 45.625 45.100 0.013 0.000 0.632 261 G HN 0.775 nan 8.290 nan 0.000 0.529 262 S N -1.136 114.572 115.700 0.013 0.000 2.632 262 S HA 0.766 5.243 4.470 0.011 0.000 0.267 262 S C 0.054 174.660 174.600 0.011 0.000 1.193 262 S CA -0.005 58.201 58.200 0.010 0.000 1.003 262 S CB 2.231 65.436 63.200 0.008 0.000 1.073 262 S HN 1.106 nan 8.310 nan 0.000 0.553 263 V N 0.706 120.619 119.914 -0.002 0.000 2.638 263 V HA 0.542 4.668 4.120 0.011 0.000 0.306 263 V C -0.254 175.827 176.094 -0.021 0.000 1.052 263 V CA -0.777 61.518 62.300 -0.008 0.000 0.885 263 V CB 1.753 33.550 31.823 -0.045 0.000 0.999 263 V HN 0.911 nan 8.190 nan 0.000 0.424 264 R N 2.721 123.238 120.500 0.029 0.000 2.255 264 R HA 0.689 5.035 4.340 0.011 0.000 0.326 264 R C 0.467 176.755 176.300 -0.019 0.000 0.986 264 R CA 0.876 56.997 56.100 0.035 0.000 0.847 264 R CB 1.102 31.477 30.300 0.126 0.000 1.111 264 R HN 1.207 nan 8.270 nan 0.000 0.452 265 G N 2.895 111.597 108.800 -0.164 0.000 2.418 265 G HA2 -0.231 3.735 3.960 0.011 0.000 0.206 265 G HA3 -0.231 3.735 3.960 0.011 0.000 0.206 265 G C -1.396 173.148 174.900 -0.594 0.000 1.202 265 G CA -0.262 44.671 45.100 -0.279 0.000 1.061 265 G HN 0.606 nan 8.290 nan 0.000 0.563 266 D N 1.567 121.725 120.400 -0.404 0.000 2.380 266 D HA 0.554 5.200 4.640 0.011 0.000 0.230 266 D C -1.048 175.128 176.300 -0.207 0.000 1.154 266 D CA -1.954 51.808 54.000 -0.397 0.000 0.859 266 D CB 1.472 42.332 40.800 0.101 0.000 1.045 266 D HN -0.015 nan 8.370 nan 0.000 0.495 267 P HA -0.102 nan 4.420 nan 0.000 0.221 267 P C 0.848 178.139 177.300 -0.014 0.000 1.145 267 P CA 0.861 63.907 63.100 -0.089 0.000 0.795 267 P CB 0.293 31.952 31.700 -0.068 0.000 0.775 268 A N -0.589 122.238 122.820 0.011 0.000 2.121 268 A HA -0.100 4.226 4.320 0.011 0.000 0.218 268 A C 1.539 179.162 177.584 0.066 0.000 1.154 268 A CA 1.254 53.332 52.037 0.068 0.000 0.679 268 A CB -0.764 18.300 19.000 0.107 0.000 0.795 268 A HN 0.152 nan 8.150 nan 0.000 0.458 269 N N -0.375 118.345 118.700 0.033 0.000 2.275 269 N HA 0.154 4.901 4.740 0.011 0.000 0.236 269 N C 1.000 176.497 175.510 -0.021 0.000 1.154 269 N CA 0.134 53.194 53.050 0.017 0.000 0.866 269 N CB 0.732 39.228 38.487 0.015 0.000 1.093 269 N HN 0.185 nan 8.380 nan 0.000 0.515 270 V N 0.876 120.782 119.914 -0.014 0.000 2.343 270 V HA -0.226 3.900 4.120 0.011 0.000 0.247 270 V C 2.439 178.526 176.094 -0.013 0.000 1.051 270 V CA 1.786 64.077 62.300 -0.014 0.000 1.036 270 V CB -0.259 31.566 31.823 0.003 0.000 0.654 270 V HN 0.390 nan 8.190 nan 0.000 0.451 271 E N -0.114 120.079 120.200 -0.012 0.000 2.051 271 E HA -0.256 4.100 4.350 0.011 0.000 0.192 271 E C 2.154 178.655 176.600 -0.164 0.000 0.991 271 E CA 1.673 58.034 56.400 -0.065 0.000 0.799 271 E CB -0.178 29.512 29.700 -0.016 0.000 0.748 271 E HN 0.485 nan 8.360 nan 0.000 0.449 272 I N 0.872 121.359 120.570 -0.137 0.000 2.286 272 I HA -0.207 3.970 4.170 0.011 0.000 0.248 272 I C 2.026 178.083 176.117 -0.099 0.000 1.115 272 I CA 1.561 62.761 61.300 -0.167 0.000 1.392 272 I CB -0.391 37.573 38.000 -0.060 0.000 1.065 272 I HN 0.096 nan 8.210 nan 0.000 0.418 273 T N 0.398 114.922 114.554 -0.051 0.000 2.746 273 T HA -0.176 4.181 4.350 0.011 0.000 0.267 273 T C 1.726 176.496 174.700 0.117 0.000 1.039 273 T CA 1.853 63.969 62.100 0.028 0.000 1.142 273 T CB -0.287 68.590 68.868 0.014 0.000 0.866 273 T HN 0.482 nan 8.240 nan 0.000 0.444 274 E N 0.741 120.975 120.200 0.057 0.000 2.106 274 E HA -0.014 4.343 4.350 0.011 0.000 0.192 274 E C 2.208 178.840 176.600 0.052 0.000 0.984 274 E CA 0.686 57.126 56.400 0.066 0.000 0.806 274 E CB -0.272 29.442 29.700 0.022 0.000 0.750 274 E HN 0.404 nan 8.360 nan 0.000 0.458 275 L N 0.318 121.536 121.223 -0.009 0.000 2.083 275 L HA -0.214 4.133 4.340 0.011 0.000 0.209 275 L C 2.504 179.478 176.870 0.172 0.000 1.083 275 L CA 0.705 55.576 54.840 0.052 0.000 0.752 275 L CB -0.334 41.671 42.059 -0.091 0.000 0.899 275 L HN 0.322 nan 8.230 nan 0.000 0.433 276 C N -0.165 119.193 119.300 0.097 0.000 2.446 276 C HA -0.129 4.338 4.460 0.011 0.000 0.277 276 C C 2.715 177.877 174.990 0.287 0.000 1.275 276 C CA 0.399 59.487 59.018 0.117 0.000 1.727 276 C CB -0.567 27.150 27.740 -0.038 0.000 2.010 276 C HN 0.419 nan 8.230 nan 0.000 0.486 277 I N 0.463 121.219 120.570 0.310 0.000 2.179 277 I HA -0.274 3.902 4.170 0.011 0.000 0.242 277 I C 2.671 178.855 176.117 0.113 0.000 1.088 277 I CA 1.578 63.022 61.300 0.239 0.000 1.357 277 I CB -0.638 37.470 38.000 0.180 0.000 1.051 277 I HN 0.449 nan 8.210 nan 0.000 0.409 278 Q N -0.164 119.678 119.800 0.070 0.000 2.181 278 Q HA -0.198 4.149 4.340 0.011 0.000 0.205 278 Q C 1.349 177.253 176.000 -0.160 0.000 0.980 278 Q CA 1.105 56.876 55.803 -0.053 0.000 0.862 278 Q CB -0.106 28.579 28.738 -0.089 0.000 0.905 278 Q HN 0.608 nan 8.270 nan 0.000 0.429 279 H N -1.514 117.548 119.070 -0.012 0.000 2.567 279 H HA 0.170 4.733 4.556 0.011 0.000 0.294 279 H C 0.908 176.216 175.328 -0.034 0.000 1.050 279 H CA 0.698 56.714 56.048 -0.055 0.000 1.168 279 H CB 0.668 30.354 29.762 -0.126 0.000 1.422 279 H HN 0.488 nan 8.280 nan 0.000 0.562 280 G N 0.740 109.578 108.800 0.063 0.000 2.176 280 G HA2 -0.248 3.719 3.960 0.011 0.000 0.232 280 G HA3 -0.248 3.719 3.960 0.011 0.000 0.232 280 G C -0.020 174.950 174.900 0.116 0.000 0.986 280 G CA -0.023 45.106 45.100 0.049 0.000 0.643 280 G HN 0.419 nan 8.290 nan 0.000 0.522 281 W N 2.664 123.947 121.300 -0.028 0.000 2.253 281 W HA 0.618 5.285 4.660 0.011 0.000 0.322 281 W C 0.249 176.764 176.519 -0.008 0.000 1.342 281 W CA 0.416 57.749 57.345 -0.021 0.000 1.218 281 W CB 0.717 30.176 29.460 -0.003 0.000 1.205 281 W HN 0.037 nan 8.180 nan 0.000 0.551 282 T N 9.768 124.006 114.554 -0.525 0.000 2.727 282 T HA 0.197 4.553 4.350 0.011 0.000 0.298 282 T C -2.039 171.928 174.700 -1.221 0.000 0.942 282 T CA -0.921 60.820 62.100 -0.599 0.000 0.997 282 T CB 0.479 69.136 68.868 -0.351 0.000 0.917 282 T HN 0.253 nan 8.240 nan 0.000 0.487 283 P HA 0.255 nan 4.420 nan 0.000 0.272 283 P C 0.425 177.307 177.300 -0.696 0.000 1.223 283 P CA -0.239 62.132 63.100 -1.215 0.000 0.784 283 P CB 0.860 32.248 31.700 -0.520 0.000 0.923 284 G N 0.888 109.446 108.800 -0.404 0.000 2.543 284 G HA2 0.284 4.250 3.960 0.011 0.000 0.267 284 G HA3 0.284 4.250 3.960 0.011 0.000 0.267 284 G C 0.175 174.828 174.900 -0.411 0.000 1.406 284 G CA -0.624 44.364 45.100 -0.187 0.000 1.048 284 G HN 0.777 nan 8.290 nan 0.000 0.548 285 N N -1.781 116.791 118.700 -0.213 0.000 2.301 285 N HA 0.265 5.011 4.740 0.011 0.000 0.247 285 N C 0.520 176.026 175.510 -0.007 0.000 1.347 285 N CA -0.301 52.572 53.050 -0.296 0.000 0.844 285 N CB 0.852 39.197 38.487 -0.237 0.000 1.332 285 N HN 0.652 nan 8.380 nan 0.000 0.494 286 G N 0.605 109.502 108.800 0.161 0.000 2.557 286 G HA2 0.284 4.251 3.960 0.011 0.000 0.302 286 G HA3 0.284 4.251 3.960 0.011 0.000 0.302 286 G C 0.485 175.467 174.900 0.137 0.000 1.311 286 G CA -0.697 44.491 45.100 0.145 0.000 1.030 286 G HN 0.140 nan 8.290 nan 0.000 0.509 287 R N -1.349 119.121 120.500 -0.051 0.000 2.246 287 R HA 0.148 4.494 4.340 0.011 0.000 0.199 287 R C -0.128 175.726 176.300 -0.744 0.000 0.984 287 R CA 0.609 56.490 56.100 -0.366 0.000 1.015 287 R CB 0.198 30.142 30.300 -0.593 0.000 0.930 287 R HN 0.388 nan 8.270 nan 0.000 0.475 288 F N 0.989 120.880 119.950 -0.099 0.000 2.577 288 F HA 0.262 4.795 4.527 0.011 0.000 0.342 288 F C -0.704 175.024 175.800 -0.119 0.000 1.479 288 F CA -1.059 56.615 58.000 -0.542 0.000 1.110 288 F CB 0.693 39.209 39.000 -0.807 0.000 1.306 288 F HN -0.275 nan 8.300 nan 0.000 0.554 289 D N 1.673 122.223 120.400 0.250 0.000 2.295 289 D HA 0.205 4.851 4.640 0.011 0.000 0.248 289 D C 0.186 176.741 176.300 0.425 0.000 1.154 289 D CA 0.051 54.275 54.000 0.373 0.000 0.857 289 D CB 2.299 43.377 40.800 0.463 0.000 1.117 289 D HN -0.051 nan 8.370 nan 0.000 0.468 290 V N 3.691 123.823 119.914 0.364 0.000 2.529 290 V HA -0.004 4.123 4.120 0.011 0.000 0.292 290 V C 1.027 177.130 176.094 0.014 0.000 1.028 290 V CA -0.229 62.166 62.300 0.158 0.000 1.074 290 V CB 0.218 32.087 31.823 0.076 0.000 0.958 290 V HN 0.341 nan 8.190 nan 0.000 0.481 291 L N 8.070 129.198 121.223 -0.157 0.000 2.436 291 L HA 0.360 4.707 4.340 0.011 0.000 0.265 291 L C -1.668 174.950 176.870 -0.420 0.000 1.168 291 L CA -1.333 53.255 54.840 -0.420 0.000 0.815 291 L CB 0.892 42.734 42.059 -0.361 0.000 1.109 291 L HN 0.498 nan 8.230 nan 0.000 0.462 292 P HA 0.271 nan 4.420 nan 0.000 0.278 292 P C -1.212 175.923 177.300 -0.275 0.000 1.266 292 P CA -0.558 62.286 63.100 -0.426 0.000 0.807 292 P CB 1.097 32.418 31.700 -0.632 0.000 1.094 293 L N 0.759 121.914 121.223 -0.114 0.000 2.307 293 L HA 0.423 4.769 4.340 0.011 0.000 0.282 293 L C 0.423 177.265 176.870 -0.046 0.000 1.051 293 L CA -0.792 54.028 54.840 -0.033 0.000 0.804 293 L CB 0.758 42.872 42.059 0.093 0.000 1.197 293 L HN 0.207 nan 8.230 nan 0.000 0.431 294 L N 5.026 126.201 121.223 -0.081 0.000 2.295 294 L HA 0.473 4.819 4.340 0.011 0.000 0.281 294 L C -0.697 176.063 176.870 -0.183 0.000 1.018 294 L CA -0.268 54.431 54.840 -0.234 0.000 0.841 294 L CB 0.992 42.834 42.059 -0.362 0.000 1.218 294 L HN 0.456 nan 8.230 nan 0.000 0.424 295 L N 3.983 125.147 121.223 -0.099 0.000 2.317 295 L HA 0.514 4.860 4.340 0.011 0.000 0.281 295 L C -0.324 176.475 176.870 -0.119 0.000 1.024 295 L CA -0.445 54.368 54.840 -0.045 0.000 0.810 295 L CB 1.904 43.979 42.059 0.026 0.000 1.240 295 L HN 0.555 nan 8.230 nan 0.000 0.427 296 Q N 2.496 122.251 119.800 -0.075 0.000 2.327 296 Q HA 0.661 5.007 4.340 0.011 0.000 0.270 296 Q C -1.049 174.884 176.000 -0.110 0.000 1.022 296 Q CA -0.507 55.251 55.803 -0.075 0.000 0.773 296 Q CB 2.094 30.877 28.738 0.075 0.000 1.251 296 Q HN 0.793 nan 8.270 nan 0.000 0.457 297 A N 4.871 127.575 122.820 -0.194 0.000 2.271 297 A HA 0.667 4.994 4.320 0.011 0.000 0.288 297 A C -2.425 174.883 177.584 -0.460 0.000 1.094 297 A CA -1.592 50.164 52.037 -0.468 0.000 0.828 297 A CB 0.107 18.949 19.000 -0.263 0.000 1.091 297 A HN 0.635 nan 8.150 nan 0.000 0.493 298 P HA 0.062 nan 4.420 nan 0.000 0.262 298 P C -0.678 176.523 177.300 -0.166 0.000 1.182 298 P CA 0.720 63.611 63.100 -0.349 0.000 0.761 298 P CB 0.156 31.659 31.700 -0.328 0.000 0.795 299 D N 0.359 120.707 120.400 -0.088 0.000 2.837 299 D HA -0.189 4.457 4.640 0.011 0.000 0.230 299 D C -0.275 176.008 176.300 -0.029 0.000 1.152 299 D CA 1.335 55.313 54.000 -0.037 0.000 0.736 299 D CB -0.795 39.987 40.800 -0.030 0.000 1.084 299 D HN 0.583 nan 8.370 nan 0.000 0.429 300 E N -0.842 119.335 120.200 -0.038 0.000 2.367 300 E HA 0.651 5.007 4.350 0.011 0.000 0.273 300 E C -0.272 176.316 176.600 -0.021 0.000 0.903 300 E CA -0.876 55.505 56.400 -0.031 0.000 0.764 300 E CB 1.730 31.397 29.700 -0.055 0.000 1.252 300 E HN 0.125 nan 8.360 nan 0.000 0.446 301 A N 2.879 125.687 122.820 -0.019 0.000 2.483 301 A HA 0.285 4.611 4.320 0.011 0.000 0.238 301 A C -2.031 175.457 177.584 -0.159 0.000 1.070 301 A CA -0.852 51.166 52.037 -0.031 0.000 0.770 301 A CB -0.471 18.533 19.000 0.006 0.000 1.008 301 A HN 0.319 nan 8.150 nan 0.000 0.497 302 P HA 0.153 nan 4.420 nan 0.000 0.269 302 P C -0.596 176.442 177.300 -0.436 0.000 1.209 302 P CA 0.189 62.929 63.100 -0.599 0.000 0.776 302 P CB 0.685 31.521 31.700 -1.440 0.000 0.876 303 E N 0.771 120.794 120.200 -0.295 0.000 2.191 303 E HA 0.416 4.772 4.350 0.011 0.000 0.274 303 E C -0.743 175.614 176.600 -0.405 0.000 0.948 303 E CA -1.065 55.154 56.400 -0.301 0.000 0.802 303 E CB 1.434 31.020 29.700 -0.189 0.000 1.137 303 E HN 0.297 nan 8.360 nan 0.000 0.397 304 L N 3.391 124.279 121.223 -0.558 0.000 2.292 304 L HA 0.438 4.784 4.340 0.011 0.000 0.284 304 L C -1.601 174.771 176.870 -0.830 0.000 1.065 304 L CA 0.126 54.669 54.840 -0.494 0.000 0.806 304 L CB 0.177 42.059 42.059 -0.294 0.000 1.175 304 L HN 0.395 nan 8.230 nan 0.000 0.431 305 F N 4.205 123.946 119.950 -0.347 0.000 2.539 305 F HA 0.475 5.009 4.527 0.012 0.000 0.318 305 F C -0.277 175.296 175.800 -0.379 0.000 1.135 305 F CA -0.867 56.800 58.000 -0.556 0.000 0.915 305 F CB 1.851 40.179 39.000 -1.120 0.000 1.176 305 F HN 0.030 nan 8.300 nan 0.000 0.440 306 V N 4.690 124.529 119.914 -0.125 0.000 2.465 306 V HA 0.269 4.396 4.120 0.011 0.000 0.279 306 V C 0.178 176.368 176.094 0.160 0.000 1.045 306 V CA -0.697 61.611 62.300 0.014 0.000 0.938 306 V CB 1.412 33.278 31.823 0.072 0.000 0.986 306 V HN 0.537 nan 8.190 nan 0.000 0.467 307 L N 7.511 128.847 121.223 0.189 0.000 2.360 307 L HA 0.281 4.627 4.340 0.011 0.000 0.276 307 L C -2.089 174.888 176.870 0.179 0.000 1.121 307 L CA -1.467 53.523 54.840 0.251 0.000 0.845 307 L CB 0.631 42.770 42.059 0.133 0.000 1.143 307 L HN 0.453 nan 8.230 nan 0.000 0.452 308 P HA 0.056 nan 4.420 nan 0.000 0.262 308 P C -1.994 175.360 177.300 0.089 0.000 1.199 308 P CA -0.885 62.291 63.100 0.126 0.000 0.763 308 P CB 0.382 32.148 31.700 0.109 0.000 0.790 309 P HA -0.254 nan 4.420 nan 0.000 0.217 309 P C 1.340 178.673 177.300 0.055 0.000 1.151 309 P CA 1.410 64.553 63.100 0.073 0.000 0.849 309 P CB -0.188 31.558 31.700 0.076 0.000 0.787 310 E N -0.205 120.024 120.200 0.048 0.000 2.265 310 E HA -0.150 4.206 4.350 0.011 0.000 0.196 310 E C 1.629 178.245 176.600 0.027 0.000 0.996 310 E CA 0.962 57.382 56.400 0.034 0.000 0.832 310 E CB -0.950 28.768 29.700 0.029 0.000 0.756 310 E HN 0.273 nan 8.360 nan 0.000 0.491 311 L N 1.120 122.361 121.223 0.029 0.000 2.446 311 L HA 0.107 4.453 4.340 0.011 0.000 0.219 311 L C 0.577 177.461 176.870 0.023 0.000 1.116 311 L CA -0.006 54.846 54.840 0.019 0.000 0.844 311 L CB 0.552 42.615 42.059 0.005 0.000 0.970 311 L HN -0.008 nan 8.230 nan 0.000 0.457 312 V N 2.279 122.210 119.914 0.028 0.000 2.304 312 V HA 0.129 4.255 4.120 0.011 0.000 0.262 312 V C 0.082 176.201 176.094 0.042 0.000 1.061 312 V CA -0.514 61.802 62.300 0.027 0.000 0.872 312 V CB 1.154 32.986 31.823 0.015 0.000 1.077 312 V HN 0.051 nan 8.190 nan 0.000 0.480 313 L N 5.942 127.194 121.223 0.048 0.000 2.361 313 L HA 0.393 4.739 4.340 0.011 0.000 0.278 313 L C 0.233 177.132 176.870 0.048 0.000 1.113 313 L CA 0.782 55.644 54.840 0.037 0.000 0.849 313 L CB 0.236 42.314 42.059 0.032 0.000 1.155 313 L HN 0.661 nan 8.230 nan 0.000 0.452 314 E N 3.249 123.457 120.200 0.013 0.000 2.299 314 E HA 0.607 4.963 4.350 0.011 0.000 0.265 314 E C -1.412 175.122 176.600 -0.110 0.000 0.911 314 E CA -1.036 55.365 56.400 0.003 0.000 0.789 314 E CB 2.459 32.194 29.700 0.057 0.000 1.246 314 E HN 0.351 nan 8.360 nan 0.000 0.427 315 V N 3.266 123.075 119.914 -0.176 0.000 2.376 315 V HA 0.299 4.426 4.120 0.011 0.000 0.287 315 V C -2.296 173.711 176.094 -0.145 0.000 1.015 315 V CA -1.827 60.305 62.300 -0.280 0.000 0.834 315 V CB 1.344 32.728 31.823 -0.730 0.000 1.001 315 V HN 0.544 nan 8.190 nan 0.000 0.428 316 P HA 0.274 nan 4.420 nan 0.000 0.275 316 P C -0.807 176.489 177.300 -0.006 0.000 1.227 316 P CA -0.158 62.905 63.100 -0.063 0.000 0.781 316 P CB 1.148 32.822 31.700 -0.044 0.000 0.906 317 L N 3.102 124.359 121.223 0.057 0.000 2.292 317 L HA 0.433 4.779 4.340 0.011 0.000 0.284 317 L C 1.140 178.171 176.870 0.268 0.000 1.065 317 L CA -0.238 54.705 54.840 0.172 0.000 0.806 317 L CB 0.557 42.782 42.059 0.276 0.000 1.175 317 L HN 0.505 nan 8.230 nan 0.000 0.431 318 E N 1.892 122.220 120.200 0.213 0.000 2.416 318 E HA 0.430 4.786 4.350 0.011 0.000 0.273 318 E C -1.388 175.253 176.600 0.068 0.000 0.935 318 E CA -0.955 55.587 56.400 0.236 0.000 0.784 318 E CB 2.345 32.152 29.700 0.178 0.000 1.301 318 E HN 0.479 nan 8.360 nan 0.000 0.454 319 H N 1.249 120.213 119.070 -0.177 0.000 2.492 319 H HA 0.251 4.814 4.556 0.011 0.000 0.345 319 H C -1.823 173.226 175.328 -0.465 0.000 1.136 319 H CA -2.314 53.470 56.048 -0.441 0.000 1.202 319 H CB 2.130 31.522 29.762 -0.616 0.000 1.524 319 H HN 0.421 nan 8.280 nan 0.000 0.506 320 P HA -0.100 nan 4.420 nan 0.000 0.220 320 P C 0.873 178.013 177.300 -0.266 0.000 1.148 320 P CA 1.509 64.125 63.100 -0.806 0.000 0.803 320 P CB 0.480 31.633 31.700 -0.912 0.000 0.782 321 T N -4.598 109.968 114.554 0.020 0.000 2.980 321 T HA 0.211 4.567 4.350 0.011 0.000 0.252 321 T C 0.825 175.491 174.700 -0.057 0.000 0.962 321 T CA -0.210 61.899 62.100 0.016 0.000 0.932 321 T CB -0.536 68.350 68.868 0.030 0.000 1.188 321 T HN -0.064 nan 8.240 nan 0.000 0.500 322 L N 2.741 123.863 121.223 -0.168 0.000 2.356 322 L HA 0.399 4.745 4.340 0.011 0.000 0.282 322 L C 1.193 177.718 176.870 -0.575 0.000 1.132 322 L CA -0.328 54.134 54.840 -0.630 0.000 0.923 322 L CB 0.504 41.809 42.059 -1.257 0.000 1.278 322 L HN 0.242 nan 8.230 nan 0.000 0.436 323 E N 3.072 123.086 120.200 -0.310 0.000 2.209 323 E HA -0.202 4.154 4.350 0.011 0.000 0.196 323 E C 1.473 178.027 176.600 -0.076 0.000 0.993 323 E CA 1.420 57.743 56.400 -0.128 0.000 0.819 323 E CB 0.048 29.744 29.700 -0.006 0.000 0.745 323 E HN 0.801 nan 8.360 nan 0.000 0.477 324 W N -0.288 121.063 121.300 0.086 0.000 2.800 324 W HA 0.028 4.695 4.660 0.011 0.000 0.249 324 W C 1.343 177.915 176.519 0.089 0.000 1.294 324 W CA -0.286 57.099 57.345 0.066 0.000 1.402 324 W CB -0.805 28.672 29.460 0.027 0.000 1.126 324 W HN -0.043 nan 8.180 nan 0.000 0.652 325 F N 2.991 122.702 119.950 -0.399 0.000 2.134 325 F HA -0.114 4.420 4.527 0.010 0.000 0.299 325 F C 2.682 178.507 175.800 0.043 0.000 1.097 325 F CA 2.903 60.788 58.000 -0.190 0.000 1.264 325 F CB -0.485 38.282 39.000 -0.388 0.000 1.001 325 F HN -0.081 nan 8.300 nan 0.000 0.479 326 A N 0.136 123.091 122.820 0.225 0.000 1.978 326 A HA -0.146 4.181 4.320 0.011 0.000 0.220 326 A C 2.280 179.925 177.584 0.102 0.000 1.170 326 A CA 1.587 53.724 52.037 0.167 0.000 0.636 326 A CB -1.436 17.639 19.000 0.125 0.000 0.810 326 A HN 0.449 nan 8.150 nan 0.000 0.448 327 A N -1.042 121.847 122.820 0.116 0.000 2.172 327 A HA 0.118 4.444 4.320 0.011 0.000 0.216 327 A C 1.666 179.285 177.584 0.059 0.000 1.154 327 A CA 1.121 53.217 52.037 0.097 0.000 0.701 327 A CB -0.335 18.747 19.000 0.136 0.000 0.789 327 A HN 0.363 nan 8.150 nan 0.000 0.465 328 L N -0.928 120.299 121.223 0.006 0.000 2.465 328 L HA 0.113 4.459 4.340 0.011 0.000 0.224 328 L C 1.858 178.735 176.870 0.011 0.000 1.145 328 L CA 1.076 55.893 54.840 -0.038 0.000 0.834 328 L CB -1.512 40.419 42.059 -0.214 0.000 0.944 328 L HN 0.632 nan 8.230 nan 0.000 0.451 329 G N -0.101 108.711 108.800 0.020 0.000 2.249 329 G HA2 -0.295 3.671 3.960 0.011 0.000 0.273 329 G HA3 -0.295 3.671 3.960 0.011 0.000 0.273 329 G C 0.378 175.278 174.900 -0.000 0.000 1.036 329 G CA 0.375 45.497 45.100 0.036 0.000 0.824 329 G HN 0.335 nan 8.290 nan 0.000 0.504 330 L N -0.386 120.809 121.223 -0.046 0.000 2.439 330 L HA 0.807 5.153 4.340 0.011 0.000 0.261 330 L C 1.112 177.770 176.870 -0.353 0.000 1.153 330 L CA -0.673 54.059 54.840 -0.179 0.000 0.808 330 L CB 0.929 42.990 42.059 0.003 0.000 1.126 330 L HN 0.562 nan 8.230 nan 0.000 0.460 331 R N 0.975 121.045 120.500 -0.716 0.000 2.728 331 R HA 0.475 4.822 4.340 0.011 0.000 0.274 331 R C -2.138 174.062 176.300 -0.167 0.000 1.030 331 R CA -0.987 54.871 56.100 -0.402 0.000 0.876 331 R CB 1.750 31.784 30.300 -0.444 0.000 1.259 331 R HN 0.665 nan 8.270 nan 0.000 0.468 332 W N 1.480 122.715 121.300 -0.109 0.000 3.075 332 W HA 0.391 5.057 4.660 0.010 0.000 0.334 332 W C -1.243 175.340 176.519 0.106 0.000 1.243 332 W CA -0.987 56.385 57.345 0.045 0.000 1.170 332 W CB 2.029 31.446 29.460 -0.073 0.000 1.452 332 W HN 0.679 nan 8.180 nan 0.000 0.572 333 Y N 0.833 120.998 120.300 -0.225 0.000 2.307 333 Y HA 0.583 5.139 4.550 0.010 0.000 0.324 333 Y C 0.792 176.905 175.900 0.355 0.000 1.238 333 Y CA -0.059 58.027 58.100 -0.024 0.000 1.280 333 Y CB 0.286 38.601 38.460 -0.242 0.000 1.248 333 Y HN 0.348 nan 8.280 nan 0.000 0.508 334 A N 2.036 125.107 122.820 0.418 0.000 1.970 334 A HA 0.051 4.377 4.320 0.011 0.000 0.216 334 A C 0.544 178.489 177.584 0.601 0.000 1.170 334 A CA 0.443 52.782 52.037 0.504 0.000 0.645 334 A CB -0.329 18.810 19.000 0.231 0.000 0.816 334 A HN 0.675 nan 8.150 nan 0.000 0.447 335 L N 2.115 123.634 121.223 0.493 0.000 2.255 335 L HA 0.396 4.742 4.340 0.011 0.000 0.289 335 L C -2.508 174.520 176.870 0.263 0.000 1.046 335 L CA -2.236 52.798 54.840 0.323 0.000 0.816 335 L CB 1.447 43.623 42.059 0.196 0.000 1.197 335 L HN 0.005 nan 8.230 nan 0.000 0.427 336 P HA 0.318 nan 4.420 nan 0.000 0.293 336 P C -1.363 175.857 177.300 -0.134 0.000 1.313 336 P CA -0.389 62.575 63.100 -0.225 0.000 0.787 336 P CB 1.486 32.644 31.700 -0.903 0.000 0.910 337 A N 4.401 127.145 122.820 -0.127 0.000 2.943 337 A HA 0.344 4.670 4.320 0.011 0.000 0.327 337 A C -0.207 177.157 177.584 -0.367 0.000 1.141 337 A CA -0.602 51.289 52.037 -0.242 0.000 0.773 337 A CB 0.392 19.284 19.000 -0.180 0.000 1.143 337 A HN 0.293 nan 8.150 nan 0.000 0.463 338 V N 2.453 122.006 119.914 -0.602 0.000 2.557 338 V HA 0.121 4.247 4.120 0.011 0.000 0.301 338 V C 1.343 177.073 176.094 -0.607 0.000 1.026 338 V CA 1.544 63.471 62.300 -0.621 0.000 1.137 338 V CB 0.863 32.159 31.823 -0.878 0.000 0.917 338 V HN 1.055 nan 8.190 nan 0.000 0.484 339 S N 1.892 117.423 115.700 -0.281 0.000 2.701 339 S HA 0.079 4.555 4.470 0.011 0.000 0.242 339 S C 0.732 175.315 174.600 -0.028 0.000 1.025 339 S CA 0.058 58.164 58.200 -0.156 0.000 1.016 339 S CB -0.378 62.761 63.200 -0.101 0.000 0.977 339 S HN 0.931 nan 8.310 nan 0.000 0.546 340 N N 0.364 119.058 118.700 -0.010 0.000 2.200 340 N HA 0.313 5.059 4.740 0.011 0.000 0.224 340 N C 0.005 175.575 175.510 0.100 0.000 1.179 340 N CA -0.538 52.543 53.050 0.052 0.000 0.877 340 N CB 0.189 38.703 38.487 0.044 0.000 1.072 340 N HN 0.253 nan 8.380 nan 0.000 0.519 341 M N 1.380 121.063 119.600 0.137 0.000 2.342 341 M HA 0.311 4.798 4.480 0.011 0.000 0.332 341 M C -0.542 175.910 176.300 0.253 0.000 1.166 341 M CA -0.796 54.641 55.300 0.227 0.000 1.086 341 M CB 2.371 35.158 32.600 0.312 0.000 1.541 341 M HN 0.148 nan 8.290 nan 0.000 0.462 342 L N 3.027 124.380 121.223 0.215 0.000 2.289 342 L HA 0.495 4.842 4.340 0.011 0.000 0.285 342 L C -1.264 175.714 176.870 0.180 0.000 1.049 342 L CA -0.856 54.090 54.840 0.177 0.000 0.804 342 L CB 1.062 43.176 42.059 0.092 0.000 1.195 342 L HN 0.582 nan 8.230 nan 0.000 0.428 343 L N 5.333 126.653 121.223 0.161 0.000 2.265 343 L HA 0.441 4.788 4.340 0.011 0.000 0.289 343 L C -0.493 176.386 176.870 0.014 0.000 1.033 343 L CA 0.204 55.018 54.840 -0.044 0.000 0.814 343 L CB 1.120 43.135 42.059 -0.073 0.000 1.203 343 L HN 0.619 nan 8.230 nan 0.000 0.423 344 E N 6.613 126.746 120.200 -0.112 0.000 2.133 344 E HA 0.388 4.745 4.350 0.011 0.000 0.274 344 E C -1.558 174.956 176.600 -0.142 0.000 0.930 344 E CA -0.398 55.952 56.400 -0.083 0.000 0.770 344 E CB 1.032 30.681 29.700 -0.085 0.000 1.104 344 E HN 0.730 nan 8.360 nan 0.000 0.403 345 I N 2.716 123.208 120.570 -0.131 0.000 2.468 345 I HA 0.261 4.437 4.170 0.011 0.000 0.285 345 I C 0.795 176.693 176.117 -0.365 0.000 1.039 345 I CA -0.634 60.462 61.300 -0.339 0.000 1.074 345 I CB 2.006 39.739 38.000 -0.444 0.000 1.228 345 I HN 0.781 nan 8.210 nan 0.000 0.436 346 G N 4.197 112.829 108.800 -0.281 0.000 2.341 346 G HA2 -0.125 3.841 3.960 0.011 0.000 0.292 346 G HA3 -0.125 3.841 3.960 0.011 0.000 0.292 346 G C 1.034 176.005 174.900 0.119 0.000 1.021 346 G CA 0.790 45.914 45.100 0.040 0.000 0.905 346 G HN 1.550 nan 8.290 nan 0.000 0.508 347 G N -1.982 106.832 108.800 0.023 0.000 2.241 347 G HA2 -0.243 3.724 3.960 0.011 0.000 0.244 347 G HA3 -0.243 3.724 3.960 0.011 0.000 0.244 347 G C 0.545 175.398 174.900 -0.079 0.000 0.998 347 G CA 0.468 45.579 45.100 0.019 0.000 0.621 347 G HN 1.283 nan 8.290 nan 0.000 0.519 348 L N 0.873 121.989 121.223 -0.178 0.000 2.395 348 L HA 0.576 4.923 4.340 0.011 0.000 0.269 348 L C 0.296 176.940 176.870 -0.376 0.000 1.133 348 L CA -0.293 54.320 54.840 -0.379 0.000 0.812 348 L CB 0.991 42.716 42.059 -0.557 0.000 1.125 348 L HN 0.193 nan 8.230 nan 0.000 0.452 349 E N 2.599 122.498 120.200 -0.502 0.000 2.185 349 E HA 0.340 4.696 4.350 0.011 0.000 0.261 349 E C -1.513 174.794 176.600 -0.489 0.000 0.879 349 E CA -0.399 55.794 56.400 -0.345 0.000 0.756 349 E CB 1.646 31.236 29.700 -0.182 0.000 1.152 349 E HN 0.273 nan 8.360 nan 0.000 0.416 350 F N 2.031 121.941 119.950 -0.067 0.000 2.303 350 F HA 0.088 4.623 4.527 0.012 0.000 0.368 350 F C 1.610 177.436 175.800 0.043 0.000 1.105 350 F CA -0.462 57.526 58.000 -0.021 0.000 1.153 350 F CB 1.054 40.023 39.000 -0.051 0.000 1.362 350 F HN 0.423 nan 8.300 nan 0.000 0.511 351 S N 1.431 117.222 115.700 0.152 0.000 2.481 351 S HA 0.205 4.682 4.470 0.011 0.000 0.231 351 S C 0.799 175.520 174.600 0.202 0.000 0.996 351 S CA 0.319 58.608 58.200 0.148 0.000 0.942 351 S CB 0.032 63.297 63.200 0.108 0.000 0.768 351 S HN 0.504 nan 8.310 nan 0.000 0.520 352 A N 0.499 123.483 122.820 0.272 0.000 2.410 352 A HA 0.831 5.158 4.320 0.011 0.000 0.289 352 A C -0.225 177.595 177.584 0.392 0.000 1.200 352 A CA -0.196 52.028 52.037 0.311 0.000 0.751 352 A CB 0.994 20.166 19.000 0.287 0.000 1.161 352 A HN 1.017 nan 8.150 nan 0.000 0.459 353 A N 4.169 127.172 122.820 0.304 0.000 3.277 353 A HA 0.620 4.946 4.320 0.011 0.000 0.281 353 A C -3.046 174.669 177.584 0.219 0.000 1.179 353 A CA -0.871 51.305 52.037 0.233 0.000 0.879 353 A CB 0.400 19.529 19.000 0.213 0.000 1.374 353 A HN 0.518 nan 8.150 nan 0.000 0.590 354 P HA 0.411 nan 4.420 nan 0.000 0.268 354 P C -0.718 176.551 177.300 -0.051 0.000 1.204 354 P CA 0.443 63.483 63.100 -0.101 0.000 0.768 354 P CB 0.285 31.884 31.700 -0.169 0.000 0.842 355 F N -0.049 119.839 119.950 -0.104 0.000 2.593 355 F HA 0.799 5.332 4.527 0.009 0.000 0.320 355 F C -0.652 175.076 175.800 -0.121 0.000 1.060 355 F CA -1.272 56.675 58.000 -0.089 0.000 0.940 355 F CB 1.634 40.469 39.000 -0.275 0.000 1.268 355 F HN 0.414 nan 8.300 nan 0.000 0.475 356 S N -0.002 115.799 115.700 0.167 0.000 2.537 356 S HA 0.883 5.359 4.470 0.011 0.000 0.270 356 S C -0.724 173.856 174.600 -0.033 0.000 1.142 356 S CA -0.178 58.054 58.200 0.055 0.000 0.870 356 S CB 1.375 64.671 63.200 0.159 0.000 1.112 356 S HN 1.432 nan 8.310 nan 0.000 0.466 357 G N 0.305 109.036 108.800 -0.116 0.000 3.088 357 G HA2 0.743 4.710 3.960 0.011 0.000 0.197 357 G HA3 0.743 4.710 3.960 0.011 0.000 0.197 357 G C -1.255 173.663 174.900 0.029 0.000 1.611 357 G CA -0.170 44.786 45.100 -0.240 0.000 0.771 357 G HN 1.198 nan 8.290 nan 0.000 0.789 358 W N -1.732 119.575 121.300 0.012 0.000 3.137 358 W HA 0.776 5.441 4.660 0.009 0.000 0.324 358 W C -1.827 174.697 176.519 0.007 0.000 1.253 358 W CA -2.134 55.232 57.345 0.036 0.000 1.183 358 W CB 0.353 29.876 29.460 0.105 0.000 1.424 358 W HN 0.363 nan 8.180 nan 0.000 0.566 359 Y N 2.680 123.174 120.300 0.324 0.000 2.397 359 Y HA 0.297 4.854 4.550 0.011 0.000 0.335 359 Y C 0.895 176.856 175.900 0.103 0.000 1.213 359 Y CA -0.444 57.729 58.100 0.121 0.000 1.391 359 Y CB 1.077 39.511 38.460 -0.043 0.000 1.293 359 Y HN 0.459 nan 8.280 nan 0.000 0.557 360 M N 2.192 121.949 119.600 0.261 0.000 2.209 360 M HA 0.191 4.677 4.480 0.011 0.000 0.355 360 M C 1.076 177.381 176.300 0.007 0.000 1.171 360 M CA -0.241 55.137 55.300 0.130 0.000 1.069 360 M CB 1.123 33.774 32.600 0.086 0.000 1.622 360 M HN 0.836 nan 8.290 nan 0.000 0.459 361 S N 1.256 116.916 115.700 -0.067 0.000 2.402 361 S HA -0.173 4.303 4.470 0.011 0.000 0.233 361 S C 1.444 175.911 174.600 -0.222 0.000 1.030 361 S CA 2.016 60.096 58.200 -0.200 0.000 1.003 361 S CB -1.243 61.870 63.200 -0.147 0.000 0.813 361 S HN 0.923 nan 8.310 nan 0.000 0.477 362 T N -0.019 114.435 114.554 -0.165 0.000 2.962 362 T HA 0.021 4.377 4.350 0.011 0.000 0.270 362 T C 1.539 176.095 174.700 -0.240 0.000 1.088 362 T CA 1.093 63.052 62.100 -0.235 0.000 1.127 362 T CB -0.533 68.154 68.868 -0.301 0.000 0.883 362 T HN 0.590 nan 8.240 nan 0.000 0.493 363 E N 0.939 121.021 120.200 -0.197 0.000 2.077 363 E HA -0.049 4.308 4.350 0.011 0.000 0.193 363 E C 2.016 178.389 176.600 -0.379 0.000 0.989 363 E CA 1.356 57.650 56.400 -0.177 0.000 0.800 363 E CB -0.279 29.449 29.700 0.046 0.000 0.746 363 E HN 0.595 nan 8.360 nan 0.000 0.452 364 I N 0.092 120.305 120.570 -0.594 0.000 2.385 364 I HA -0.044 4.132 4.170 0.011 0.000 0.244 364 I C 2.583 178.348 176.117 -0.586 0.000 1.089 364 I CA 0.877 61.640 61.300 -0.895 0.000 1.410 364 I CB -0.453 36.886 38.000 -1.102 0.000 1.117 364 I HN 0.096 nan 8.210 nan 0.000 0.429 365 G N 0.202 108.760 108.800 -0.403 0.000 2.422 365 G HA2 -0.160 3.807 3.960 0.011 0.000 0.218 365 G HA3 -0.160 3.807 3.960 0.011 0.000 0.218 365 G C 1.619 176.405 174.900 -0.189 0.000 1.140 365 G CA 1.477 46.431 45.100 -0.243 0.000 0.775 365 G HN 0.298 nan 8.290 nan 0.000 0.545 366 T N -0.194 114.229 114.554 -0.218 0.000 3.004 366 T HA 0.112 4.469 4.350 0.011 0.000 0.243 366 T C 2.509 177.107 174.700 -0.171 0.000 1.020 366 T CA 0.209 62.203 62.100 -0.177 0.000 1.145 366 T CB 0.149 68.896 68.868 -0.202 0.000 0.876 366 T HN 0.031 nan 8.240 nan 0.000 0.449 367 R N 1.859 122.236 120.500 -0.205 0.000 2.048 367 R HA 0.114 4.461 4.340 0.011 0.000 0.224 367 R C 2.030 178.222 176.300 -0.181 0.000 1.163 367 R CA 1.116 57.107 56.100 -0.181 0.000 0.956 367 R CB -1.020 29.176 30.300 -0.174 0.000 0.849 367 R HN 0.355 nan 8.270 nan 0.000 0.435 368 D N 1.109 121.354 120.400 -0.258 0.000 2.123 368 D HA -0.109 4.538 4.640 0.011 0.000 0.196 368 D C 2.077 178.326 176.300 -0.086 0.000 0.992 368 D CA 1.113 54.971 54.000 -0.236 0.000 0.833 368 D CB 0.007 40.344 40.800 -0.771 0.000 0.954 368 D HN 0.161 nan 8.370 nan 0.000 0.455 369 L N -0.291 120.826 121.223 -0.178 0.000 2.307 369 L HA 0.030 4.376 4.340 0.011 0.000 0.211 369 L C 2.063 178.965 176.870 0.054 0.000 1.099 369 L CA 0.395 55.226 54.840 -0.015 0.000 0.816 369 L CB 0.248 42.271 42.059 -0.061 0.000 0.952 369 L HN 0.059 nan 8.230 nan 0.000 0.455 370 C N -1.519 117.774 119.300 -0.012 0.000 3.065 370 C HA 0.167 4.633 4.460 0.011 0.000 0.285 370 C C 0.713 175.698 174.990 -0.008 0.000 1.257 370 C CA -0.895 58.128 59.018 0.009 0.000 1.691 370 C CB -0.346 27.385 27.740 -0.015 0.000 2.089 370 C HN 0.295 nan 8.230 nan 0.000 0.630 371 D N 2.964 123.329 120.400 -0.058 0.000 2.488 371 D HA 0.048 4.694 4.640 0.011 0.000 0.238 371 D C -1.070 175.223 176.300 -0.013 0.000 1.138 371 D CA -1.314 52.636 54.000 -0.084 0.000 0.873 371 D CB 0.685 41.284 40.800 -0.335 0.000 1.183 371 D HN 0.196 nan 8.370 nan 0.000 0.458 372 P HA -0.161 nan 4.420 nan 0.000 0.220 372 P C 0.677 178.074 177.300 0.162 0.000 1.148 372 P CA 1.288 64.471 63.100 0.137 0.000 0.803 372 P CB 0.013 31.800 31.700 0.145 0.000 0.782 373 H N -2.329 116.752 119.070 0.018 0.000 2.517 373 H HA 0.353 4.916 4.556 0.011 0.000 0.282 373 H C 1.007 176.341 175.328 0.010 0.000 1.023 373 H CA -0.284 55.771 56.048 0.012 0.000 1.169 373 H CB -0.043 29.726 29.762 0.011 0.000 1.454 373 H HN -0.018 nan 8.280 nan 0.000 0.556 374 R N -0.180 120.220 120.500 -0.166 0.000 2.845 374 R HA 0.182 4.528 4.340 0.011 0.000 0.112 374 R C 1.172 177.437 176.300 -0.059 0.000 1.012 374 R CA -0.661 55.365 56.100 -0.123 0.000 0.744 374 R CB -0.848 29.391 30.300 -0.102 0.000 0.926 374 R HN 0.094 nan 8.270 nan 0.000 0.376 375 Y N 1.645 121.964 120.300 0.033 0.000 2.352 375 Y HA -0.045 4.511 4.550 0.011 0.000 0.292 375 Y C 0.779 176.709 175.900 0.051 0.000 1.136 375 Y CA 1.422 59.560 58.100 0.064 0.000 1.227 375 Y CB -0.202 38.339 38.460 0.135 0.000 0.991 375 Y HN 0.554 nan 8.280 nan 0.000 0.545 376 N N 0.755 119.552 118.700 0.161 0.000 2.725 376 N HA -0.221 4.525 4.740 0.011 0.000 0.251 376 N C 0.480 176.076 175.510 0.145 0.000 1.031 376 N CA 0.343 53.465 53.050 0.121 0.000 0.720 376 N CB -1.058 37.484 38.487 0.091 0.000 0.930 376 N HN 0.612 nan 8.380 nan 0.000 0.543 377 I N -3.276 117.391 120.570 0.162 0.000 3.793 377 I HA 0.013 4.190 4.170 0.011 0.000 0.315 377 I C 1.747 177.964 176.117 0.166 0.000 1.275 377 I CA -0.405 60.989 61.300 0.156 0.000 1.214 377 I CB -0.016 38.078 38.000 0.158 0.000 1.018 377 I HN 0.085 nan 8.210 nan 0.000 0.439 378 L N 1.891 123.223 121.223 0.181 0.000 1.997 378 L HA -0.255 4.091 4.340 0.011 0.000 0.216 378 L C 2.639 179.721 176.870 0.354 0.000 1.074 378 L CA 2.281 57.268 54.840 0.245 0.000 0.763 378 L CB -1.122 41.058 42.059 0.201 0.000 0.890 378 L HN 0.533 nan 8.230 nan 0.000 0.434 379 E N -1.044 119.365 120.200 0.348 0.000 2.077 379 E HA -0.232 4.125 4.350 0.011 0.000 0.193 379 E C 1.771 178.405 176.600 0.057 0.000 0.989 379 E CA 1.370 57.887 56.400 0.195 0.000 0.800 379 E CB 0.022 29.782 29.700 0.100 0.000 0.746 379 E HN 0.490 nan 8.360 nan 0.000 0.452 380 D N 0.060 120.501 120.400 0.068 0.000 2.104 380 D HA -0.165 4.481 4.640 0.011 0.000 0.194 380 D C 2.072 178.375 176.300 0.005 0.000 0.994 380 D CA 1.311 55.319 54.000 0.013 0.000 0.830 380 D CB -0.223 40.595 40.800 0.030 0.000 0.959 380 D HN 0.149 nan 8.370 nan 0.000 0.452 381 V N 1.467 121.441 119.914 0.099 0.000 2.358 381 V HA -0.184 3.942 4.120 0.011 0.000 0.246 381 V C 2.561 178.743 176.094 0.148 0.000 1.047 381 V CA 1.599 64.006 62.300 0.178 0.000 1.035 381 V CB -0.731 31.281 31.823 0.316 0.000 0.658 381 V HN 0.169 nan 8.190 nan 0.000 0.452 382 A N -0.272 122.643 122.820 0.159 0.000 1.940 382 A HA -0.078 4.248 4.320 0.011 0.000 0.219 382 A C 1.550 179.106 177.584 -0.047 0.000 1.176 382 A CA 1.297 53.409 52.037 0.125 0.000 0.631 382 A CB -0.542 18.578 19.000 0.200 0.000 0.814 382 A HN 0.322 nan 8.150 nan 0.000 0.446 386 D N 2.312 122.650 120.400 -0.102 0.000 2.800 386 D HA -0.130 4.516 4.640 0.011 0.000 0.232 386 D C -0.895 175.374 176.300 -0.053 0.000 1.137 386 D CA 0.736 54.682 54.000 -0.090 0.000 0.718 386 D CB -0.674 40.083 40.800 -0.072 0.000 1.084 386 D HN 0.430 nan 8.370 nan 0.000 0.432 387 L N -0.193 121.003 121.223 -0.046 0.000 2.456 387 L HA 0.308 4.655 4.340 0.011 0.000 0.257 387 L C 1.054 177.860 176.870 -0.106 0.000 1.162 387 L CA -0.622 54.209 54.840 -0.016 0.000 0.808 387 L CB 0.498 42.605 42.059 0.079 0.000 1.136 387 L HN -0.041 nan 8.230 nan 0.000 0.466 388 D N 0.506 120.864 120.400 -0.070 0.000 2.435 388 D HA 0.016 4.662 4.640 0.011 0.000 0.230 388 D C 1.032 177.151 176.300 -0.302 0.000 1.215 388 D CA -0.200 53.725 54.000 -0.126 0.000 0.947 388 D CB 0.696 41.479 40.800 -0.029 0.000 1.048 388 D HN 0.585 nan 8.370 nan 0.000 0.512 389 T N 0.546 114.740 114.554 -0.600 0.000 3.194 389 T HA 0.053 4.410 4.350 0.011 0.000 0.251 389 T C 1.446 175.810 174.700 -0.560 0.000 1.132 389 T CA 0.120 61.462 62.100 -1.263 0.000 1.028 389 T CB -0.026 68.029 68.868 -1.355 0.000 0.976 389 T HN 0.263 nan 8.240 nan 0.000 0.535 390 R N 0.423 120.778 120.500 -0.241 0.000 2.200 390 R HA 0.193 4.539 4.340 0.011 0.000 0.208 390 R C 0.950 177.275 176.300 0.042 0.000 1.033 390 R CA 0.551 56.606 56.100 -0.076 0.000 1.000 390 R CB 0.144 30.408 30.300 -0.060 0.000 0.906 390 R HN 0.344 nan 8.270 nan 0.000 0.462 391 T N -0.954 113.664 114.554 0.107 0.000 2.912 391 T HA 0.127 4.483 4.350 0.011 0.000 0.299 391 T C 1.117 175.991 174.700 0.291 0.000 1.052 391 T CA -0.606 61.593 62.100 0.164 0.000 0.996 391 T CB 1.837 70.765 68.868 0.100 0.000 1.070 391 T HN 0.200 nan 8.240 nan 0.000 0.465 392 T N 0.721 115.400 114.554 0.208 0.000 2.821 392 T HA -0.093 4.264 4.350 0.011 0.000 0.267 392 T C 2.111 176.870 174.700 0.099 0.000 1.046 392 T CA 1.626 63.809 62.100 0.140 0.000 1.139 392 T CB -0.733 68.168 68.868 0.055 0.000 0.871 392 T HN 0.688 nan 8.240 nan 0.000 0.454 393 S N 2.217 117.972 115.700 0.093 0.000 2.537 393 S HA -0.079 4.398 4.470 0.011 0.000 0.240 393 S C 2.091 176.742 174.600 0.085 0.000 0.981 393 S CA 0.873 59.113 58.200 0.068 0.000 0.948 393 S CB -0.945 62.286 63.200 0.052 0.000 0.759 393 S HN 0.776 nan 8.310 nan 0.000 0.531 394 S N 1.579 117.366 115.700 0.145 0.000 2.527 394 S HA 0.236 4.712 4.470 0.011 0.000 0.222 394 S C 0.970 175.660 174.600 0.151 0.000 0.985 394 S CA 0.209 58.502 58.200 0.155 0.000 0.921 394 S CB -0.952 62.370 63.200 0.204 0.000 0.772 394 S HN 0.612 nan 8.310 nan 0.000 0.529 395 L N 0.843 122.129 121.223 0.105 0.000 3.843 395 L HA -0.181 4.166 4.340 0.011 0.000 0.411 395 L C 1.670 178.575 176.870 0.058 0.000 1.205 395 L CA 0.728 55.576 54.840 0.013 0.000 0.945 395 L CB -2.433 39.636 42.059 0.016 0.000 1.929 395 L HN 0.745 nan 8.230 nan 0.000 0.934 396 W N -0.004 121.308 121.300 0.021 0.000 2.363 396 W HA -0.160 4.507 4.660 0.010 0.000 0.296 396 W C 1.732 178.270 176.519 0.032 0.000 1.212 396 W CA 1.321 58.682 57.345 0.027 0.000 1.260 396 W CB -0.687 28.786 29.460 0.022 0.000 1.131 396 W HN 0.281 nan 8.180 nan 0.000 0.530 397 K N 1.096 121.153 120.400 -0.573 0.000 2.025 397 K HA -0.158 4.169 4.320 0.011 0.000 0.207 397 K C 1.558 178.044 176.600 -0.190 0.000 1.049 397 K CA 2.339 58.290 56.287 -0.559 0.000 0.933 397 K CB -0.386 31.610 32.500 -0.840 0.000 0.714 397 K HN 0.022 nan 8.250 nan 0.000 0.438 398 D N 0.757 121.061 120.400 -0.160 0.000 2.123 398 D HA -0.144 4.502 4.640 0.011 0.000 0.196 398 D C 1.654 177.955 176.300 0.002 0.000 0.992 398 D CA 1.302 55.260 54.000 -0.071 0.000 0.833 398 D CB 0.008 40.772 40.800 -0.060 0.000 0.954 398 D HN 0.136 nan 8.370 nan 0.000 0.455 399 K N 0.424 120.853 120.400 0.048 0.000 2.057 399 K HA 0.014 4.341 4.320 0.011 0.000 0.206 399 K C 2.212 178.883 176.600 0.118 0.000 1.050 399 K CA 1.104 57.445 56.287 0.090 0.000 0.935 399 K CB -0.133 32.440 32.500 0.122 0.000 0.715 399 K HN 0.092 nan 8.250 nan 0.000 0.439 400 A N 1.574 124.488 122.820 0.156 0.000 1.898 400 A HA -0.088 4.238 4.320 0.011 0.000 0.216 400 A C 2.389 180.061 177.584 0.147 0.000 1.181 400 A CA 1.753 53.909 52.037 0.198 0.000 0.620 400 A CB -0.705 18.456 19.000 0.269 0.000 0.819 400 A HN 0.320 nan 8.150 nan 0.000 0.442 401 A N -0.501 122.366 122.820 0.078 0.000 1.908 401 A HA -0.033 4.293 4.320 0.011 0.000 0.218 401 A C 2.220 179.820 177.584 0.027 0.000 1.181 401 A CA 1.847 53.904 52.037 0.033 0.000 0.627 401 A CB -0.967 18.016 19.000 -0.030 0.000 0.818 401 A HN 0.400 nan 8.150 nan 0.000 0.445 402 V N 0.271 120.207 119.914 0.036 0.000 2.343 402 V HA -0.210 3.916 4.120 0.011 0.000 0.247 402 V C 2.561 178.688 176.094 0.054 0.000 1.051 402 V CA 2.142 64.466 62.300 0.041 0.000 1.036 402 V CB -0.691 31.164 31.823 0.053 0.000 0.654 402 V HN 0.505 nan 8.190 nan 0.000 0.451 403 E N -0.077 120.178 120.200 0.091 0.000 2.106 403 E HA -0.114 4.243 4.350 0.011 0.000 0.192 403 E C 2.128 178.755 176.600 0.046 0.000 0.984 403 E CA 1.159 57.634 56.400 0.124 0.000 0.806 403 E CB -0.276 29.496 29.700 0.120 0.000 0.750 403 E HN 0.579 nan 8.360 nan 0.000 0.458 404 I N 1.526 122.144 120.570 0.080 0.000 2.202 404 I HA -0.255 3.922 4.170 0.011 0.000 0.242 404 I C 2.118 178.206 176.117 -0.049 0.000 1.091 404 I CA 0.835 62.175 61.300 0.068 0.000 1.368 404 I CB -0.307 37.802 38.000 0.180 0.000 1.058 404 I HN 0.077 nan 8.210 nan 0.000 0.410 405 N N 0.735 119.409 118.700 -0.043 0.000 2.166 405 N HA -0.187 4.560 4.740 0.011 0.000 0.186 405 N C 1.906 177.365 175.510 -0.084 0.000 1.019 405 N CA 1.232 54.238 53.050 -0.074 0.000 0.856 405 N CB -0.174 38.281 38.487 -0.052 0.000 0.993 405 N HN 0.209 nan 8.380 nan 0.000 0.426 406 L N 1.465 122.633 121.223 -0.093 0.000 2.093 406 L HA -0.016 4.330 4.340 0.011 0.000 0.208 406 L C 2.239 178.960 176.870 -0.249 0.000 1.085 406 L CA 1.351 56.096 54.840 -0.158 0.000 0.755 406 L CB -0.778 41.163 42.059 -0.198 0.000 0.904 406 L HN 0.043 nan 8.230 nan 0.000 0.435 407 A N -1.195 121.424 122.820 -0.336 0.000 1.902 407 A HA -0.132 4.195 4.320 0.011 0.000 0.217 407 A C 2.262 179.770 177.584 -0.127 0.000 1.181 407 A CA 1.886 53.686 52.037 -0.395 0.000 0.623 407 A CB -1.045 17.416 19.000 -0.898 0.000 0.818 407 A HN 0.292 nan 8.150 nan 0.000 0.443 408 V N 0.032 119.889 119.914 -0.095 0.000 2.295 408 V HA -0.272 3.854 4.120 0.011 0.000 0.246 408 V C 2.583 178.687 176.094 0.016 0.000 1.049 408 V CA 2.039 64.330 62.300 -0.015 0.000 1.024 408 V CB -0.781 30.951 31.823 -0.152 0.000 0.648 408 V HN 0.573 nan 8.190 nan 0.000 0.447 409 L N -0.554 120.640 121.223 -0.049 0.000 2.012 409 L HA -0.244 4.102 4.340 0.011 0.000 0.210 409 L C 2.632 179.530 176.870 0.045 0.000 1.073 409 L CA 2.267 57.094 54.840 -0.021 0.000 0.748 409 L CB -0.802 41.239 42.059 -0.031 0.000 0.891 409 L HN 0.492 nan 8.230 nan 0.000 0.431 410 H N -0.423 118.599 119.070 -0.080 0.000 2.319 410 H HA -0.152 4.411 4.556 0.011 0.000 0.299 410 H C 2.322 177.635 175.328 -0.024 0.000 1.092 410 H CA 2.028 58.023 56.048 -0.089 0.000 1.302 410 H CB -0.021 29.623 29.762 -0.197 0.000 1.373 410 H HN 0.168 nan 8.280 nan 0.000 0.497 411 S N -0.479 115.173 115.700 -0.081 0.000 2.368 411 S HA -0.115 4.361 4.470 0.011 0.000 0.225 411 S C 2.018 176.589 174.600 -0.048 0.000 1.030 411 S CA 1.275 59.410 58.200 -0.108 0.000 0.999 411 S CB -0.505 62.723 63.200 0.046 0.000 0.844 411 S HN 0.389 nan 8.310 nan 0.000 0.459 412 F N 1.968 121.854 119.950 -0.107 0.000 2.146 412 F HA -0.121 4.412 4.527 0.010 0.000 0.298 412 F C 2.797 178.541 175.800 -0.094 0.000 1.096 412 F CA 1.062 59.023 58.000 -0.066 0.000 1.275 412 F CB -0.312 38.674 39.000 -0.024 0.000 1.008 412 F HN 0.200 nan 8.300 nan 0.000 0.480 413 Q N 0.118 119.958 119.800 0.066 0.000 2.084 413 Q HA -0.231 4.116 4.340 0.011 0.000 0.202 413 Q C 2.339 178.283 176.000 -0.093 0.000 0.978 413 Q CA 1.549 57.340 55.803 -0.020 0.000 0.844 413 Q CB -0.409 28.310 28.738 -0.030 0.000 0.898 413 Q HN 0.492 nan 8.270 nan 0.000 0.426 414 L N 0.187 121.293 121.223 -0.195 0.000 2.046 414 L HA -0.138 4.208 4.340 0.011 0.000 0.208 414 L C 1.978 178.762 176.870 -0.142 0.000 1.077 414 L CA 1.184 55.895 54.840 -0.215 0.000 0.747 414 L CB -0.235 41.603 42.059 -0.367 0.000 0.896 414 L HN 0.185 nan 8.230 nan 0.000 0.432 415 A N -0.879 121.854 122.820 -0.145 0.000 2.238 415 A HA -0.045 4.281 4.320 0.011 0.000 0.208 415 A C 0.951 178.474 177.584 -0.101 0.000 1.177 415 A CA 0.161 52.118 52.037 -0.134 0.000 0.804 415 A CB -0.275 18.606 19.000 -0.199 0.000 0.823 415 A HN 0.504 nan 8.150 nan 0.000 0.482 416 K N -0.995 119.360 120.400 -0.076 0.000 3.257 416 K HA -0.126 4.200 4.320 0.011 0.000 0.270 416 K C -0.883 175.694 176.600 -0.039 0.000 0.984 416 K CA 0.623 56.878 56.287 -0.052 0.000 0.739 416 K CB -1.963 30.505 32.500 -0.054 0.000 1.351 416 K HN 0.235 nan 8.250 nan 0.000 0.463 417 V N 1.156 121.065 119.914 -0.008 0.000 2.448 417 V HA 0.149 4.276 4.120 0.011 0.000 0.295 417 V C 0.692 176.882 176.094 0.160 0.000 1.025 417 V CA -0.726 61.604 62.300 0.050 0.000 0.859 417 V CB 2.024 33.823 31.823 -0.039 0.000 0.988 417 V HN 0.286 nan 8.190 nan 0.000 0.431 418 T N 6.426 121.021 114.554 0.069 0.000 2.934 418 T HA 0.399 4.755 4.350 0.011 0.000 0.306 418 T C -0.242 174.505 174.700 0.078 0.000 1.042 418 T CA 0.924 62.983 62.100 -0.070 0.000 1.145 418 T CB 0.064 68.737 68.868 -0.325 0.000 0.982 418 T HN 0.575 nan 8.240 nan 0.000 0.544 419 I N 2.260 122.815 120.570 -0.024 0.000 2.882 419 I HA 0.585 4.761 4.170 0.011 0.000 0.298 419 I C -1.644 174.491 176.117 0.030 0.000 1.462 419 I CA -0.936 60.390 61.300 0.043 0.000 1.000 419 I CB 1.875 39.809 38.000 -0.109 0.000 1.340 419 I HN 0.442 nan 8.210 nan 0.000 0.462 420 V N 5.157 125.152 119.914 0.135 0.000 2.588 420 V HA 0.486 4.613 4.120 0.011 0.000 0.304 420 V C -1.076 175.064 176.094 0.077 0.000 1.042 420 V CA -0.260 62.119 62.300 0.131 0.000 0.877 420 V CB 2.154 34.146 31.823 0.282 0.000 0.996 420 V HN 0.869 nan 8.190 nan 0.000 0.425 421 D N 4.063 124.485 120.400 0.037 0.000 2.358 421 D HA 0.166 4.812 4.640 0.011 0.000 0.244 421 D C 1.295 177.586 176.300 -0.015 0.000 1.163 421 D CA 0.148 54.151 54.000 0.005 0.000 0.945 421 D CB 0.468 41.243 40.800 -0.041 0.000 1.152 421 D HN 0.739 nan 8.370 nan 0.000 0.451 422 H N 0.090 119.082 119.070 -0.131 0.000 2.456 422 H HA -0.148 4.414 4.556 0.010 0.000 0.296 422 H C 0.942 176.156 175.328 -0.189 0.000 1.079 422 H CA 1.295 57.232 56.048 -0.186 0.000 1.322 422 H CB -0.530 29.067 29.762 -0.275 0.000 1.388 422 H HN 0.528 nan 8.280 nan 0.000 0.538 423 H N 1.154 120.026 119.070 -0.329 0.000 2.333 423 H HA 0.146 4.708 4.556 0.010 0.000 0.302 423 H C 2.516 177.820 175.328 -0.039 0.000 1.075 423 H CA 1.335 57.281 56.048 -0.170 0.000 1.348 423 H CB -0.268 29.362 29.762 -0.220 0.000 1.393 423 H HN 0.520 nan 8.280 nan 0.000 0.509 424 A N 1.268 124.136 122.820 0.080 0.000 1.930 424 A HA -0.038 4.289 4.320 0.011 0.000 0.217 424 A C 2.667 180.319 177.584 0.114 0.000 1.175 424 A CA 1.558 53.648 52.037 0.089 0.000 0.627 424 A CB -0.690 18.354 19.000 0.074 0.000 0.815 424 A HN 0.421 nan 8.150 nan 0.000 0.443 425 A N -0.168 122.717 122.820 0.109 0.000 1.898 425 A HA -0.081 4.245 4.320 0.011 0.000 0.216 425 A C 2.435 180.114 177.584 0.158 0.000 1.181 425 A CA 2.432 54.552 52.037 0.139 0.000 0.620 425 A CB -1.324 17.745 19.000 0.115 0.000 0.819 425 A HN 0.721 nan 8.150 nan 0.000 0.442 426 T N -2.789 111.843 114.554 0.128 0.000 2.904 426 T HA -0.061 4.295 4.350 0.011 0.000 0.267 426 T C 1.687 176.513 174.700 0.211 0.000 1.059 426 T CA 1.319 63.519 62.100 0.167 0.000 1.137 426 T CB -0.651 68.286 68.868 0.114 0.000 0.879 426 T HN 0.037 nan 8.240 nan 0.000 0.467 427 V N 2.781 122.794 119.914 0.165 0.000 2.343 427 V HA -0.159 3.967 4.120 0.011 0.000 0.247 427 V C 3.205 179.388 176.094 0.148 0.000 1.051 427 V CA 2.083 64.470 62.300 0.145 0.000 1.036 427 V CB -0.855 31.035 31.823 0.112 0.000 0.654 427 V HN 0.799 nan 8.190 nan 0.000 0.451 428 S N -0.417 115.381 115.700 0.163 0.000 2.423 428 S HA -0.194 4.282 4.470 0.011 0.000 0.231 428 S C 1.941 176.662 174.600 0.202 0.000 1.014 428 S CA 1.387 59.683 58.200 0.160 0.000 0.965 428 S CB -0.651 62.648 63.200 0.166 0.000 0.785 428 S HN 0.523 nan 8.310 nan 0.000 0.495 429 F N 2.031 122.042 119.950 0.102 0.000 2.259 429 F HA 0.192 4.725 4.527 0.010 0.000 0.298 429 F C 2.197 178.081 175.800 0.141 0.000 1.088 429 F CA 0.979 59.053 58.000 0.124 0.000 1.358 429 F CB -0.278 38.776 39.000 0.089 0.000 1.040 429 F HN 0.107 nan 8.300 nan 0.000 0.505 430 M N 0.039 119.713 119.600 0.123 0.000 2.175 430 M HA -0.155 4.332 4.480 0.011 0.000 0.264 430 M C 2.171 178.444 176.300 -0.045 0.000 1.063 430 M CA 1.367 56.682 55.300 0.025 0.000 1.119 430 M CB -1.124 31.538 32.600 0.104 0.000 1.377 430 M HN 0.066 nan 8.290 nan 0.000 0.415 431 K N -0.148 120.256 120.400 0.006 0.000 2.057 431 K HA -0.197 4.129 4.320 0.011 0.000 0.207 431 K C 1.950 178.527 176.600 -0.038 0.000 1.049 431 K CA 1.713 58.000 56.287 -0.000 0.000 0.931 431 K CB -0.619 31.905 32.500 0.041 0.000 0.714 431 K HN 0.352 nan 8.250 nan 0.000 0.440 432 H N 0.096 119.073 119.070 -0.155 0.000 2.353 432 H HA -0.010 4.553 4.556 0.010 0.000 0.300 432 H C 1.699 176.861 175.328 -0.276 0.000 1.090 432 H CA 2.201 58.129 56.048 -0.201 0.000 1.327 432 H CB -0.202 29.403 29.762 -0.261 0.000 1.383 432 H HN 0.170 nan 8.280 nan 0.000 0.508 433 L N -0.237 120.684 121.223 -0.504 0.000 2.042 433 L HA -0.175 4.171 4.340 0.011 0.000 0.210 433 L C 2.300 179.008 176.870 -0.271 0.000 1.076 433 L CA 1.818 56.396 54.840 -0.437 0.000 0.749 433 L CB -0.464 41.404 42.059 -0.318 0.000 0.893 433 L HN 0.387 nan 8.230 nan 0.000 0.432 434 D N -0.102 120.186 120.400 -0.186 0.000 2.117 434 D HA -0.179 4.467 4.640 0.011 0.000 0.198 434 D C 1.923 178.148 176.300 -0.125 0.000 0.982 434 D CA 1.132 55.061 54.000 -0.117 0.000 0.828 434 D CB 0.064 40.822 40.800 -0.069 0.000 0.967 434 D HN 0.129 nan 8.370 nan 0.000 0.464 435 N N 0.531 119.145 118.700 -0.143 0.000 2.069 435 N HA -0.138 4.609 4.740 0.011 0.000 0.191 435 N C 1.600 177.025 175.510 -0.143 0.000 1.031 435 N CA 0.937 53.921 53.050 -0.111 0.000 0.852 435 N CB -0.271 38.175 38.487 -0.067 0.000 1.018 435 N HN 0.350 nan 8.380 nan 0.000 0.423 436 E N 0.501 120.536 120.200 -0.276 0.000 2.208 436 E HA -0.136 4.221 4.350 0.011 0.000 0.193 436 E C 1.852 178.356 176.600 -0.159 0.000 0.988 436 E CA 0.430 56.677 56.400 -0.255 0.000 0.828 436 E CB -0.087 29.355 29.700 -0.430 0.000 0.763 436 E HN 0.335 nan 8.360 nan 0.000 0.478 437 Q N 1.569 121.281 119.800 -0.146 0.000 2.084 437 Q HA -0.135 4.211 4.340 0.011 0.000 0.202 437 Q C 1.733 177.687 176.000 -0.075 0.000 0.978 437 Q CA 1.706 57.452 55.803 -0.095 0.000 0.844 437 Q CB 0.041 28.732 28.738 -0.079 0.000 0.898 437 Q HN 0.102 nan 8.270 nan 0.000 0.426 438 K N -0.962 119.396 120.400 -0.070 0.000 2.116 438 K HA 0.064 4.391 4.320 0.011 0.000 0.203 438 K C 1.956 178.529 176.600 -0.044 0.000 1.052 438 K CA 0.977 57.233 56.287 -0.051 0.000 0.952 438 K CB -0.108 32.367 32.500 -0.041 0.000 0.729 438 K HN 0.238 nan 8.250 nan 0.000 0.446 439 A N 1.021 123.814 122.820 -0.045 0.000 1.930 439 A HA -0.030 4.296 4.320 0.011 0.000 0.215 439 A C 1.708 179.271 177.584 -0.035 0.000 1.176 439 A CA 1.064 53.087 52.037 -0.024 0.000 0.632 439 A CB 0.051 19.056 19.000 0.009 0.000 0.819 439 A HN 0.142 nan 8.150 nan 0.000 0.445 440 R N -2.772 117.694 120.500 -0.057 0.000 2.541 440 R HA 0.258 4.604 4.340 0.011 0.000 0.332 440 R C 0.846 177.105 176.300 -0.067 0.000 0.951 440 R CA 0.540 56.606 56.100 -0.057 0.000 1.136 440 R CB 0.742 31.004 30.300 -0.063 0.000 1.449 440 R HN 0.695 nan 8.270 nan 0.000 0.531 441 G N 0.890 109.644 108.800 -0.077 0.000 2.132 441 G HA2 -0.172 3.794 3.960 0.011 0.000 0.234 441 G HA3 -0.172 3.794 3.960 0.011 0.000 0.234 441 G C 0.227 175.086 174.900 -0.068 0.000 0.989 441 G CA 0.013 45.056 45.100 -0.095 0.000 0.676 441 G HN 0.738 nan 8.290 nan 0.000 0.522 442 G N -2.354 106.422 108.800 -0.041 0.000 2.337 442 G HA2 0.542 4.509 3.960 0.011 0.000 0.298 442 G HA3 0.542 4.509 3.960 0.011 0.000 0.298 442 G C -0.870 174.039 174.900 0.014 0.000 1.335 442 G CA 0.425 45.536 45.100 0.018 0.000 0.875 442 G HN 1.937 nan 8.290 nan 0.000 0.579 443 C N 1.936 121.272 119.300 0.060 0.000 2.817 443 C HA 0.736 5.203 4.460 0.011 0.000 0.385 443 C C -2.577 172.383 174.990 -0.049 0.000 1.050 443 C CA -1.120 57.884 59.018 -0.022 0.000 1.245 443 C CB 1.340 29.011 27.740 -0.114 0.000 1.706 443 C HN 0.718 nan 8.230 nan 0.000 0.488 444 P HA 0.451 nan 4.420 nan 0.000 0.276 444 P C -0.738 176.458 177.300 -0.174 0.000 1.235 444 P CA 0.427 63.161 63.100 -0.611 0.000 0.772 444 P CB 1.291 32.363 31.700 -1.046 0.000 0.871 445 A N 2.476 125.261 122.820 -0.059 0.000 2.520 445 A HA 0.416 4.742 4.320 0.011 0.000 0.298 445 A C -1.104 176.528 177.584 0.081 0.000 1.051 445 A CA -0.557 51.533 52.037 0.088 0.000 0.690 445 A CB 1.329 20.506 19.000 0.295 0.000 1.281 445 A HN 0.457 nan 8.150 nan 0.000 0.402 446 D N 1.922 122.360 120.400 0.063 0.000 2.467 446 D HA 0.127 4.773 4.640 0.011 0.000 0.220 446 D C 0.813 177.242 176.300 0.215 0.000 1.103 446 D CA -0.486 53.584 54.000 0.116 0.000 0.886 446 D CB 0.343 41.155 40.800 0.021 0.000 1.025 446 D HN 0.601 nan 8.370 nan 0.000 0.514 447 W N 4.266 125.604 121.300 0.064 0.000 2.304 447 W HA -0.318 4.349 4.660 0.011 0.000 0.315 447 W C 1.953 178.509 176.519 0.061 0.000 1.233 447 W CA 2.416 59.789 57.345 0.046 0.000 1.261 447 W CB 0.023 29.488 29.460 0.008 0.000 1.150 447 W HN 0.559 nan 8.180 nan 0.000 0.494 448 A N -1.381 121.725 122.820 0.476 0.000 2.024 448 A HA -0.198 4.128 4.320 0.011 0.000 0.220 448 A C 1.457 179.112 177.584 0.117 0.000 1.164 448 A CA 1.628 53.865 52.037 0.333 0.000 0.643 448 A CB -1.212 18.011 19.000 0.373 0.000 0.806 448 A HN 0.544 nan 8.150 nan 0.000 0.451 449 W N -1.044 120.227 121.300 -0.047 0.000 2.762 449 W HA 0.216 4.882 4.660 0.010 0.000 0.265 449 W C 1.827 178.233 176.519 -0.189 0.000 1.263 449 W CA -0.118 57.175 57.345 -0.088 0.000 1.411 449 W CB 0.004 29.438 29.460 -0.043 0.000 1.065 449 W HN 0.131 nan 8.180 nan 0.000 0.609 450 I N -0.207 120.321 120.570 -0.070 0.000 2.406 450 I HA -0.061 4.116 4.170 0.011 0.000 0.249 450 I C 0.642 176.555 176.117 -0.340 0.000 1.122 450 I CA 0.765 61.895 61.300 -0.284 0.000 1.431 450 I CB -1.428 36.329 38.000 -0.405 0.000 1.087 450 I HN -0.423 nan 8.210 nan 0.000 0.424 451 V N 4.225 123.850 119.914 -0.481 0.000 2.479 451 V HA 0.069 4.196 4.120 0.011 0.000 0.281 451 V C -1.870 174.040 176.094 -0.307 0.000 1.031 451 V CA -1.025 60.977 62.300 -0.497 0.000 1.038 451 V CB 0.124 31.386 31.823 -0.934 0.000 0.981 451 V HN 0.137 nan 8.190 nan 0.000 0.478 452 P HA 0.128 nan 4.420 nan 0.000 0.270 452 P C -1.804 175.358 177.300 -0.230 0.000 1.223 452 P CA -1.201 61.766 63.100 -0.221 0.000 0.785 452 P CB -0.001 31.569 31.700 -0.218 0.000 0.923 453 P HA -0.002 nan 4.420 nan 0.000 0.233 453 P C 0.159 177.338 177.300 -0.201 0.000 1.167 453 P CA 1.069 64.042 63.100 -0.211 0.000 0.770 453 P CB 0.040 31.611 31.700 -0.215 0.000 0.837 454 I N -6.643 113.766 120.570 -0.268 0.000 2.828 454 I HA 0.477 4.653 4.170 0.011 0.000 0.302 454 I C -0.019 175.967 176.117 -0.218 0.000 1.101 454 I CA -1.179 59.981 61.300 -0.233 0.000 1.031 454 I CB 2.012 39.857 38.000 -0.257 0.000 1.231 454 I HN -0.399 nan 8.210 nan 0.000 0.427 455 S N 2.231 117.865 115.700 -0.110 0.000 3.587 455 S HA -0.197 4.279 4.470 0.011 0.000 0.337 455 S C 1.383 175.953 174.600 -0.049 0.000 1.119 455 S CA 0.854 59.035 58.200 -0.032 0.000 0.976 455 S CB -1.721 61.542 63.200 0.105 0.000 0.922 455 S HN 1.282 nan 8.310 nan 0.000 0.503 456 G N 2.239 110.980 108.800 -0.099 0.000 2.599 456 G HA2 -0.324 3.642 3.960 0.011 0.000 0.219 456 G HA3 -0.324 3.642 3.960 0.011 0.000 0.219 456 G C 1.431 176.212 174.900 -0.197 0.000 1.193 456 G CA 1.560 46.610 45.100 -0.083 0.000 0.778 456 G HN 1.298 nan 8.290 nan 0.000 0.589 457 S N 0.254 115.589 115.700 -0.608 0.000 2.603 457 S HA 0.187 4.663 4.470 0.011 0.000 0.229 457 S C 2.036 176.551 174.600 -0.143 0.000 0.972 457 S CA 0.498 58.171 58.200 -0.877 0.000 0.935 457 S CB -0.162 62.301 63.200 -1.228 0.000 0.769 457 S HN 0.322 nan 8.310 nan 0.000 0.536 458 L N 1.945 123.152 121.223 -0.026 0.000 2.554 458 L HA 0.139 4.486 4.340 0.011 0.000 0.226 458 L C 1.246 178.242 176.870 0.210 0.000 1.137 458 L CA 0.455 55.366 54.840 0.119 0.000 0.863 458 L CB -0.846 41.316 42.059 0.171 0.000 0.985 458 L HN 0.477 nan 8.230 nan 0.000 0.451 459 T N -4.259 110.407 114.554 0.187 0.000 2.929 459 T HA 0.308 4.664 4.350 0.011 0.000 0.284 459 T C -1.681 173.187 174.700 0.280 0.000 1.014 459 T CA -1.999 60.234 62.100 0.221 0.000 1.051 459 T CB 1.859 70.812 68.868 0.143 0.000 1.028 459 T HN -0.197 nan 8.240 nan 0.000 0.485 460 P HA -0.077 nan 4.420 nan 0.000 0.220 460 P C 1.785 179.289 177.300 0.340 0.000 1.148 460 P CA 0.978 64.279 63.100 0.335 0.000 0.803 460 P CB -0.339 31.500 31.700 0.231 0.000 0.782 461 V N -3.711 116.346 119.914 0.239 0.000 2.626 461 V HA -0.178 3.948 4.120 0.011 0.000 0.252 461 V C 2.367 178.549 176.094 0.147 0.000 1.067 461 V CA 1.126 63.537 62.300 0.185 0.000 1.081 461 V CB -2.235 29.629 31.823 0.069 0.000 0.686 461 V HN -0.107 nan 8.190 nan 0.000 0.468 462 F N 1.795 121.705 119.950 -0.066 0.000 2.161 462 F HA -0.167 4.367 4.527 0.010 0.000 0.300 462 F C 2.406 178.295 175.800 0.148 0.000 1.089 462 F CA 2.177 60.140 58.000 -0.061 0.000 1.282 462 F CB -0.232 38.603 39.000 -0.276 0.000 1.010 462 F HN 0.285 nan 8.300 nan 0.000 0.485 463 H N -0.925 118.470 119.070 0.541 0.000 2.539 463 H HA 0.115 4.677 4.556 0.010 0.000 0.267 463 H C 0.227 175.799 175.328 0.407 0.000 0.982 463 H CA 0.214 56.534 56.048 0.454 0.000 1.146 463 H CB -0.172 29.843 29.762 0.421 0.000 1.382 463 H HN 0.264 nan 8.280 nan 0.000 0.577 464 Q N 1.913 121.986 119.800 0.455 0.000 2.325 464 Q HA 0.173 4.519 4.340 0.011 0.000 0.262 464 Q C -0.626 175.606 176.000 0.387 0.000 0.968 464 Q CA -0.443 55.586 55.803 0.376 0.000 0.877 464 Q CB 0.885 29.811 28.738 0.313 0.000 1.253 464 Q HN 0.223 nan 8.270 nan 0.000 0.448 465 E N 3.370 123.747 120.200 0.295 0.000 2.383 465 E HA 0.283 4.639 4.350 0.011 0.000 0.264 465 E C -0.491 176.241 176.600 0.220 0.000 1.050 465 E CA 0.240 56.765 56.400 0.208 0.000 0.896 465 E CB 0.859 30.662 29.700 0.171 0.000 0.982 465 E HN 0.594 nan 8.360 nan 0.000 0.424 466 M N 1.395 121.123 119.600 0.215 0.000 2.572 466 M HA 0.386 4.873 4.480 0.011 0.000 0.299 466 M C -1.191 175.213 176.300 0.173 0.000 1.205 466 M CA -1.027 54.407 55.300 0.223 0.000 0.876 466 M CB 2.382 35.169 32.600 0.312 0.000 1.728 466 M HN 0.161 nan 8.290 nan 0.000 0.458 467 V N 1.535 121.559 119.914 0.184 0.000 2.459 467 V HA 0.417 4.544 4.120 0.011 0.000 0.295 467 V C -0.636 175.570 176.094 0.187 0.000 1.029 467 V CA -0.711 61.725 62.300 0.226 0.000 0.874 467 V CB 1.621 33.639 31.823 0.325 0.000 0.985 467 V HN 0.878 nan 8.190 nan 0.000 0.438 468 N N 3.416 122.219 118.700 0.172 0.000 2.392 468 N HA 0.696 5.443 4.740 0.011 0.000 0.283 468 N C -1.628 173.962 175.510 0.134 0.000 1.003 468 N CA -0.438 52.628 53.050 0.026 0.000 0.892 468 N CB 1.675 40.186 38.487 0.040 0.000 1.193 468 N HN 0.738 nan 8.380 nan 0.000 0.487 469 Y N 0.898 121.213 120.300 0.024 0.000 2.689 469 Y HA 0.522 5.078 4.550 0.010 0.000 0.333 469 Y C -1.333 174.565 175.900 -0.002 0.000 1.208 469 Y CA -1.188 56.920 58.100 0.014 0.000 1.055 469 Y CB 0.825 39.299 38.460 0.023 0.000 1.304 469 Y HN 0.156 nan 8.280 nan 0.000 0.455 470 I N 3.353 124.017 120.570 0.157 0.000 2.321 470 I HA 0.428 4.604 4.170 0.011 0.000 0.291 470 I C -0.710 175.471 176.117 0.107 0.000 0.998 470 I CA -0.507 60.827 61.300 0.057 0.000 1.227 470 I CB 1.140 39.157 38.000 0.029 0.000 1.368 470 I HN 0.430 nan 8.210 nan 0.000 0.466 471 L N 4.775 126.030 121.223 0.052 0.000 2.319 471 L HA 0.589 4.936 4.340 0.011 0.000 0.267 471 L C -0.045 176.828 176.870 0.006 0.000 1.011 471 L CA -0.579 54.299 54.840 0.063 0.000 0.818 471 L CB 2.104 44.200 42.059 0.061 0.000 1.316 471 L HN 0.525 nan 8.230 nan 0.000 0.432 472 S N 0.997 116.711 115.700 0.022 0.000 2.536 472 S HA 0.641 5.118 4.470 0.011 0.000 0.298 472 S C -2.622 171.999 174.600 0.035 0.000 1.083 472 S CA -1.459 56.742 58.200 0.002 0.000 0.995 472 S CB 1.956 65.173 63.200 0.028 0.000 1.058 472 S HN 0.221 nan 8.310 nan 0.000 0.488 473 P HA 0.381 nan 4.420 nan 0.000 0.267 473 P C -1.302 175.884 177.300 -0.190 0.000 1.201 473 P CA 0.060 63.084 63.100 -0.127 0.000 0.775 473 P CB 0.524 32.112 31.700 -0.186 0.000 0.854 474 A N 1.669 124.335 122.820 -0.256 0.000 2.606 474 A HA 0.694 5.021 4.320 0.011 0.000 0.293 474 A C -1.599 175.775 177.584 -0.350 0.000 1.082 474 A CA -0.488 51.399 52.037 -0.249 0.000 0.685 474 A CB 0.816 19.738 19.000 -0.130 0.000 1.284 474 A HN 0.334 nan 8.150 nan 0.000 0.408 475 F N 0.887 120.755 119.950 -0.137 0.000 2.421 475 F HA 0.708 5.240 4.527 0.009 0.000 0.337 475 F C 0.954 176.648 175.800 -0.178 0.000 1.105 475 F CA 0.083 58.007 58.000 -0.127 0.000 1.049 475 F CB 1.901 40.801 39.000 -0.167 0.000 1.139 475 F HN 0.572 nan 8.300 nan 0.000 0.479 476 R N 1.570 122.091 120.500 0.035 0.000 2.808 476 R HA 0.449 4.795 4.340 0.011 0.000 0.272 476 R C -1.657 174.611 176.300 -0.054 0.000 0.995 476 R CA -1.239 54.792 56.100 -0.115 0.000 0.917 476 R CB 1.572 31.836 30.300 -0.059 0.000 1.217 476 R HN 0.377 nan 8.270 nan 0.000 0.471 477 Y N 1.402 121.719 120.300 0.028 0.000 2.314 477 Y HA 0.150 4.706 4.550 0.011 0.000 0.334 477 Y C 0.675 176.572 175.900 -0.004 0.000 1.266 477 Y CA -0.235 57.873 58.100 0.014 0.000 1.391 477 Y CB 0.707 39.163 38.460 -0.006 0.000 1.306 477 Y HN 0.466 nan 8.280 nan 0.000 0.558 478 Q N 0.814 120.705 119.800 0.152 0.000 2.456 478 Q HA 0.656 5.002 4.340 0.011 0.000 0.284 478 Q C -3.055 172.916 176.000 -0.049 0.000 1.061 478 Q CA -2.373 53.452 55.803 0.036 0.000 0.799 478 Q CB 1.689 30.440 28.738 0.021 0.000 1.445 478 Q HN 0.310 nan 8.270 nan 0.000 0.411 479 P HA 0.096 nan 4.420 nan 0.000 0.269 479 P C -0.949 176.138 177.300 -0.354 0.000 1.215 479 P CA -0.055 62.920 63.100 -0.208 0.000 0.780 479 P CB 0.396 31.985 31.700 -0.185 0.000 0.898 480 D N 2.930 122.989 120.400 -0.569 0.000 2.414 480 D HA -0.004 4.643 4.640 0.011 0.000 0.242 480 D C -1.085 174.615 176.300 -0.999 0.000 1.129 480 D CA -0.832 52.550 54.000 -1.030 0.000 0.885 480 D CB 0.398 40.105 40.800 -1.822 0.000 1.198 480 D HN 0.296 nan 8.370 nan 0.000 0.437 481 P HA -0.066 nan 4.420 nan 0.000 0.226 481 P C 0.269 177.180 177.300 -0.649 0.000 1.153 481 P CA 0.759 63.422 63.100 -0.728 0.000 0.777 481 P CB 0.135 31.371 31.700 -0.773 0.000 0.794 482 W N 0.000 120.859 121.300 -0.734 0.000 2.388 482 W HA 0.000 4.666 4.660 0.010 0.000 0.303 482 W CA 0.000 57.078 57.345 -0.445 0.000 1.226 482 W CB 0.000 29.185 29.460 -0.459 0.000 1.126 482 W HN 0.000 nan 8.180 nan 0.000 0.535