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 1q2o_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 ILEDVAVCMD 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 0.010 0.000 0.244 67 G C 0.000 174.850 174.900 -0.084 0.000 0.946 67 G CA 0.000 45.082 45.100 -0.029 0.000 0.502 68 P HA 0.269 nan 4.420 nan 0.000 0.266 68 P C -0.345 176.939 177.300 -0.026 0.000 1.195 68 P CA 0.075 63.068 63.100 -0.178 0.000 0.768 68 P CB 0.495 31.873 31.700 -0.537 0.000 0.838 69 K N 3.166 123.496 120.400 -0.118 0.000 3.006 69 K HA 0.265 4.591 4.320 0.010 0.000 0.262 69 K C -0.614 175.609 176.600 -0.627 0.000 1.289 69 K CA 0.131 56.235 56.287 -0.304 0.000 1.245 69 K CB -0.463 31.813 32.500 -0.375 0.000 1.614 69 K HN 0.399 nan 8.250 nan 0.000 0.322 70 F N -0.248 119.734 119.950 0.054 0.000 2.645 70 F HA 0.284 4.818 4.527 0.011 0.000 0.310 70 F C -2.326 173.571 175.800 0.162 0.000 1.102 70 F CA -2.790 55.259 58.000 0.082 0.000 0.952 70 F CB 1.201 40.254 39.000 0.087 0.000 1.326 70 F HN -0.007 nan 8.300 nan 0.000 0.456 71 P HA 0.089 nan 4.420 nan 0.000 0.264 71 P C -0.886 176.492 177.300 0.130 0.000 1.193 71 P CA -0.115 63.089 63.100 0.173 0.000 0.763 71 P CB 0.507 32.279 31.700 0.119 0.000 0.810 72 R N 3.022 123.528 120.500 0.009 0.000 2.254 72 R HA 0.404 4.750 4.340 0.010 0.000 0.318 72 R C -1.223 174.956 176.300 -0.201 0.000 1.031 72 R CA -0.522 55.382 56.100 -0.327 0.000 0.905 72 R CB 0.502 30.647 30.300 -0.258 0.000 1.050 72 R HN 0.230 nan 8.270 nan 0.000 0.456 73 V N 5.264 125.026 119.914 -0.254 0.000 2.409 73 V HA 0.344 4.470 4.120 0.010 0.000 0.291 73 V C -0.261 175.752 176.094 -0.135 0.000 1.020 73 V CA -0.735 61.500 62.300 -0.108 0.000 0.848 73 V CB 1.436 33.233 31.823 -0.043 0.000 0.990 73 V HN 0.720 nan 8.190 nan 0.000 0.430 74 K N 3.894 124.241 120.400 -0.088 0.000 2.203 74 K HA 0.445 4.771 4.320 0.010 0.000 0.251 74 K C -0.613 175.930 176.600 -0.096 0.000 0.944 74 K CA -0.718 55.452 56.287 -0.195 0.000 0.829 74 K CB 1.560 33.799 32.500 -0.435 0.000 1.125 74 K HN 0.708 nan 8.250 nan 0.000 0.430 75 N N 3.853 122.479 118.700 -0.124 0.000 2.444 75 N HA 0.106 4.852 4.740 0.010 0.000 0.262 75 N C -0.307 175.183 175.510 -0.034 0.000 0.974 75 N CA -0.360 52.718 53.050 0.047 0.000 0.933 75 N CB 0.532 39.057 38.487 0.064 0.000 1.137 75 N HN 0.677 nan 8.380 nan 0.000 0.498 76 W N 2.120 123.498 121.300 0.130 0.000 2.678 76 W HA 0.124 4.790 4.660 0.010 0.000 0.256 76 W C 2.094 178.663 176.519 0.084 0.000 1.280 76 W CA -0.038 57.376 57.345 0.115 0.000 1.345 76 W CB 0.274 29.826 29.460 0.153 0.000 1.118 76 W HN 0.664 nan 8.180 nan 0.000 0.629 77 E N 0.449 120.792 120.200 0.239 0.000 2.076 77 E HA -0.117 4.240 4.350 0.010 0.000 0.190 77 E C 1.736 178.362 176.600 0.043 0.000 0.979 77 E CA 1.035 57.475 56.400 0.066 0.000 0.807 77 E CB -0.193 29.502 29.700 -0.009 0.000 0.761 77 E HN 0.259 nan 8.360 nan 0.000 0.454 78 L N -1.036 120.212 121.223 0.041 0.000 2.513 78 L HA 0.300 4.646 4.340 0.010 0.000 0.222 78 L C 1.583 178.433 176.870 -0.032 0.000 1.096 78 L CA 0.447 55.291 54.840 0.006 0.000 0.857 78 L CB 0.448 42.514 42.059 0.012 0.000 1.026 78 L HN 0.398 nan 8.230 nan 0.000 0.469 79 G N 0.574 109.328 108.800 -0.077 0.000 2.162 79 G HA2 -0.301 3.666 3.960 0.010 0.000 0.260 79 G HA3 -0.301 3.666 3.960 0.010 0.000 0.260 79 G C 0.367 175.173 174.900 -0.156 0.000 0.976 79 G CA 0.407 45.416 45.100 -0.153 0.000 0.655 79 G HN 0.453 nan 8.290 nan 0.000 0.533 80 S N 0.102 115.733 115.700 -0.115 0.000 2.601 80 S HA 0.792 5.269 4.470 0.010 0.000 0.271 80 S C 0.103 174.622 174.600 -0.134 0.000 1.305 80 S CA -0.658 57.484 58.200 -0.097 0.000 1.022 80 S CB 2.105 65.273 63.200 -0.053 0.000 0.940 80 S HN 0.467 nan 8.310 nan 0.000 0.525 81 I N 2.129 122.627 120.570 -0.121 0.000 2.608 81 I HA 0.565 4.741 4.170 0.010 0.000 0.295 81 I C 0.169 176.200 176.117 -0.143 0.000 1.049 81 I CA -0.291 60.907 61.300 -0.170 0.000 1.063 81 I CB 1.721 39.611 38.000 -0.183 0.000 1.248 81 I HN 1.043 nan 8.210 nan 0.000 0.424 82 T N 1.652 116.076 114.554 -0.217 0.000 2.864 82 T HA 0.705 5.061 4.350 0.010 0.000 0.299 82 T C -1.340 173.175 174.700 -0.309 0.000 1.166 82 T CA -0.726 61.294 62.100 -0.134 0.000 1.007 82 T CB 2.002 70.834 68.868 -0.060 0.000 1.219 82 T HN 0.261 nan 8.240 nan 0.000 0.506 83 Y N 0.170 120.456 120.300 -0.023 0.000 2.409 83 Y HA 0.505 5.061 4.550 0.010 0.000 0.343 83 Y C -0.048 175.820 175.900 -0.054 0.000 0.973 83 Y CA -0.960 57.136 58.100 -0.007 0.000 1.064 83 Y CB 1.760 40.222 38.460 0.003 0.000 1.207 83 Y HN 0.726 nan 8.280 nan 0.000 0.452 84 D N 1.790 122.254 120.400 0.107 0.000 2.313 84 D HA 0.101 4.747 4.640 0.010 0.000 0.239 84 D C 0.613 176.876 176.300 -0.061 0.000 1.142 84 D CA 0.090 54.109 54.000 0.031 0.000 0.847 84 D CB 1.361 42.212 40.800 0.084 0.000 1.082 84 D HN 0.802 nan 8.370 nan 0.000 0.480 85 T N 1.112 115.516 114.554 -0.250 0.000 3.022 85 T HA -0.035 4.321 4.350 0.010 0.000 0.250 85 T C 1.834 176.416 174.700 -0.197 0.000 1.060 85 T CA -0.245 61.561 62.100 -0.490 0.000 1.013 85 T CB 0.115 68.497 68.868 -0.811 0.000 0.982 85 T HN 0.257 nan 8.240 nan 0.000 0.508 86 L N 2.457 123.602 121.223 -0.130 0.000 2.141 86 L HA 0.054 4.400 4.340 0.010 0.000 0.209 86 L C 2.622 179.374 176.870 -0.197 0.000 1.094 86 L CA 1.282 56.079 54.840 -0.071 0.000 0.763 86 L CB -0.862 41.233 42.059 0.059 0.000 0.908 86 L HN 0.657 nan 8.230 nan 0.000 0.437 87 C N -1.501 117.484 119.300 -0.525 0.000 2.409 87 C HA 0.028 4.494 4.460 0.010 0.000 0.288 87 C C 2.766 177.559 174.990 -0.329 0.000 1.395 87 C CA 0.160 58.608 59.018 -0.950 0.000 1.792 87 C CB -2.286 24.814 27.740 -1.066 0.000 1.847 87 C HN 0.576 nan 8.230 nan 0.000 0.534 88 A N 0.054 122.808 122.820 -0.109 0.000 2.121 88 A HA -0.077 4.249 4.320 0.010 0.000 0.218 88 A C 2.209 179.789 177.584 -0.006 0.000 1.154 88 A CA 1.351 53.389 52.037 0.003 0.000 0.679 88 A CB -0.398 18.682 19.000 0.133 0.000 0.795 88 A HN 0.678 nan 8.150 nan 0.000 0.458 89 Q N 0.046 119.835 119.800 -0.019 0.000 2.403 89 Q HA 0.097 4.443 4.340 0.010 0.000 0.203 89 Q C 0.705 176.730 176.000 0.041 0.000 0.932 89 Q CA 0.275 56.091 55.803 0.021 0.000 0.945 89 Q CB -0.346 28.413 28.738 0.036 0.000 1.045 89 Q HN 0.502 nan 8.270 nan 0.000 0.511 90 S N 0.821 116.538 115.700 0.027 0.000 2.531 90 S HA 0.073 4.549 4.470 0.010 0.000 0.279 90 S C 0.653 175.282 174.600 0.049 0.000 1.305 90 S CA 0.017 58.259 58.200 0.071 0.000 1.058 90 S CB 0.516 63.770 63.200 0.090 0.000 0.899 90 S HN 0.212 nan 8.310 nan 0.000 0.493 91 Q N 2.586 122.419 119.800 0.056 0.000 2.159 91 Q HA 0.235 4.581 4.340 0.010 0.000 0.217 91 Q C -0.693 175.331 176.000 0.039 0.000 0.818 91 Q CA 0.013 55.843 55.803 0.044 0.000 1.008 91 Q CB 0.809 29.575 28.738 0.048 0.000 1.148 91 Q HN 0.691 nan 8.270 nan 0.000 0.491 92 Q N 0.608 120.434 119.800 0.044 0.000 2.305 92 Q HA 0.264 4.610 4.340 0.010 0.000 0.271 92 Q C -1.422 174.602 176.000 0.041 0.000 1.046 92 Q CA -0.669 55.155 55.803 0.035 0.000 0.798 92 Q CB 2.096 30.851 28.738 0.028 0.000 1.286 92 Q HN 0.020 nan 8.270 nan 0.000 0.435 93 D N 1.279 121.698 120.400 0.032 0.000 2.341 93 D HA 0.285 4.931 4.640 0.010 0.000 0.245 93 D C 0.279 176.600 176.300 0.034 0.000 1.106 93 D CA 0.195 54.216 54.000 0.034 0.000 0.905 93 D CB 1.353 42.168 40.800 0.026 0.000 1.202 93 D HN 0.642 nan 8.370 nan 0.000 0.426 94 G N 0.628 109.453 108.800 0.042 0.000 2.543 94 G HA2 0.335 4.301 3.960 0.010 0.000 0.267 94 G HA3 0.335 4.301 3.960 0.010 0.000 0.267 94 G C -1.428 173.492 174.900 0.033 0.000 1.406 94 G CA -0.558 44.564 45.100 0.038 0.000 1.048 94 G HN 0.355 nan 8.290 nan 0.000 0.548 95 P HA 0.181 nan 4.420 nan 0.000 0.245 95 P C 0.233 177.551 177.300 0.030 0.000 1.203 95 P CA -0.035 63.084 63.100 0.031 0.000 0.792 95 P CB 0.185 31.906 31.700 0.035 0.000 0.997 96 C N 0.849 120.169 119.300 0.033 0.000 2.500 96 C HA 0.628 5.094 4.460 0.010 0.000 0.367 96 C C 1.019 176.023 174.990 0.024 0.000 1.283 96 C CA 0.114 59.149 59.018 0.029 0.000 2.456 96 C CB 0.976 28.736 27.740 0.033 0.000 2.457 96 C HN 0.398 nan 8.230 nan 0.000 0.632 97 T N -1.888 112.678 114.554 0.019 0.000 2.841 97 T HA 0.419 4.775 4.350 0.010 0.000 0.296 97 T C -2.510 172.197 174.700 0.012 0.000 1.166 97 T CA -1.060 61.049 62.100 0.014 0.000 1.007 97 T CB 1.249 70.124 68.868 0.012 0.000 1.253 97 T HN 0.264 nan 8.240 nan 0.000 0.511 98 P HA 0.015 nan 4.420 nan 0.000 0.219 98 P C 1.508 178.811 177.300 0.005 0.000 1.146 98 P CA 0.642 63.745 63.100 0.006 0.000 0.808 98 P CB 0.124 31.826 31.700 0.004 0.000 0.779 99 R N -0.121 120.383 120.500 0.005 0.000 2.090 99 R HA -0.052 4.294 4.340 0.010 0.000 0.228 99 R C 0.502 176.805 176.300 0.005 0.000 1.110 99 R CA 0.909 57.012 56.100 0.004 0.000 0.973 99 R CB 0.172 30.475 30.300 0.005 0.000 0.869 99 R HN 0.073 nan 8.270 nan 0.000 0.440 100 R N -0.171 120.333 120.500 0.007 0.000 2.604 100 R HA 0.125 4.471 4.340 0.010 0.000 0.261 100 R C -1.856 174.451 176.300 0.012 0.000 1.080 100 R CA -0.713 55.392 56.100 0.008 0.000 0.917 100 R CB 0.012 30.317 30.300 0.008 0.000 1.252 100 R HN 0.080 nan 8.270 nan 0.000 0.456 101 C N 4.149 123.455 119.300 0.010 0.000 2.347 101 C HA 0.569 5.035 4.460 0.010 0.000 0.353 101 C C 0.766 175.770 174.990 0.022 0.000 1.273 101 C CA -0.641 58.386 59.018 0.015 0.000 1.861 101 C CB -0.804 26.941 27.740 0.007 0.000 2.420 101 C HN 0.765 nan 8.230 nan 0.000 0.542 102 L N 5.831 127.073 121.223 0.031 0.000 3.110 102 L HA 0.286 4.632 4.340 0.010 0.000 0.266 102 L C 2.022 178.925 176.870 0.054 0.000 1.257 102 L CA 0.190 55.054 54.840 0.040 0.000 1.038 102 L CB -0.076 42.005 42.059 0.038 0.000 1.395 102 L HN 1.027 nan 8.230 nan 0.000 0.566 103 G N 0.287 109.120 108.800 0.055 0.000 2.470 103 G HA2 -0.261 3.706 3.960 0.010 0.000 0.220 103 G HA3 -0.261 3.706 3.960 0.010 0.000 0.220 103 G C 1.538 176.505 174.900 0.112 0.000 1.121 103 G CA 1.153 46.298 45.100 0.075 0.000 0.766 103 G HN 0.510 nan 8.290 nan 0.000 0.553 104 S N -0.659 115.105 115.700 0.107 0.000 2.593 104 S HA 0.361 4.837 4.470 0.010 0.000 0.217 104 S C 0.541 175.230 174.600 0.149 0.000 0.966 104 S CA -0.509 57.776 58.200 0.141 0.000 0.914 104 S CB -0.007 63.257 63.200 0.106 0.000 0.776 104 S HN -0.023 nan 8.310 nan 0.000 0.523 105 L N 1.955 123.252 121.223 0.123 0.000 2.349 105 L HA 0.316 4.662 4.340 0.010 0.000 0.275 105 L C 1.377 178.345 176.870 0.163 0.000 1.115 105 L CA 0.087 54.999 54.840 0.119 0.000 0.820 105 L CB 1.044 43.152 42.059 0.082 0.000 1.135 105 L HN -0.012 nan 8.230 nan 0.000 0.445 106 V N 3.389 123.411 119.914 0.181 0.000 2.323 106 V HA -0.102 4.024 4.120 0.010 0.000 0.244 106 V C 0.927 177.131 176.094 0.184 0.000 1.041 106 V CA 1.268 63.712 62.300 0.240 0.000 1.025 106 V CB -0.309 31.646 31.823 0.219 0.000 0.656 106 V HN 0.527 nan 8.190 nan 0.000 0.451 107 L N 2.632 123.921 121.223 0.110 0.000 2.556 107 L HA 0.384 4.730 4.340 0.010 0.000 0.243 107 L C -1.939 174.979 176.870 0.080 0.000 1.331 107 L CA -0.966 53.934 54.840 0.101 0.000 0.927 107 L CB 0.465 42.530 42.059 0.009 0.000 1.219 107 L HN 0.323 nan 8.230 nan 0.000 0.490 121 P HA 0.225 nan 4.420 nan 0.000 0.253 121 P C 1.115 178.426 177.300 0.018 0.000 1.170 121 P CA 0.382 63.489 63.100 0.012 0.000 0.806 121 P CB 0.142 31.849 31.700 0.010 0.000 0.775 122 A N 3.806 126.638 122.820 0.020 0.000 2.042 122 A HA -0.273 4.054 4.320 0.010 0.000 0.222 122 A C 2.128 179.725 177.584 0.022 0.000 1.167 122 A CA 1.897 53.950 52.037 0.026 0.000 0.649 122 A CB -0.694 18.320 19.000 0.025 0.000 0.809 122 A HN 0.632 nan 8.150 nan 0.000 0.457 123 E N -0.846 119.363 120.200 0.017 0.000 2.072 123 E HA -0.235 4.121 4.350 0.010 0.000 0.190 123 E C 2.217 178.827 176.600 0.017 0.000 0.982 123 E CA 1.199 57.607 56.400 0.013 0.000 0.803 123 E CB -0.146 29.560 29.700 0.010 0.000 0.755 123 E HN 0.813 nan 8.360 nan 0.000 0.453 124 Q N 0.197 120.009 119.800 0.020 0.000 2.083 124 Q HA -0.155 4.191 4.340 0.010 0.000 0.198 124 Q C 2.306 178.327 176.000 0.034 0.000 0.969 124 Q CA 0.953 56.770 55.803 0.023 0.000 0.838 124 Q CB -0.043 28.707 28.738 0.019 0.000 0.900 124 Q HN 0.312 nan 8.270 nan 0.000 0.436 125 L N 0.564 121.811 121.223 0.040 0.000 2.046 125 L HA -0.168 4.178 4.340 0.010 0.000 0.208 125 L C 2.075 178.987 176.870 0.069 0.000 1.077 125 L CA 1.412 56.293 54.840 0.067 0.000 0.747 125 L CB -0.674 41.433 42.059 0.079 0.000 0.896 125 L HN 0.329 nan 8.230 nan 0.000 0.432 126 L N -0.443 120.800 121.223 0.035 0.000 2.046 126 L HA -0.186 4.160 4.340 0.010 0.000 0.208 126 L C 2.803 179.679 176.870 0.011 0.000 1.077 126 L CA 2.145 56.985 54.840 0.000 0.000 0.747 126 L CB -1.307 40.747 42.059 -0.007 0.000 0.896 126 L HN 0.655 nan 8.230 nan 0.000 0.432 127 S N -1.200 114.516 115.700 0.027 0.000 2.368 127 S HA -0.249 4.227 4.470 0.010 0.000 0.225 127 S C 1.801 176.439 174.600 0.064 0.000 1.030 127 S CA 1.025 59.247 58.200 0.036 0.000 0.999 127 S CB -0.458 62.761 63.200 0.032 0.000 0.844 127 S HN 0.508 nan 8.310 nan 0.000 0.459 128 Q N 1.079 120.925 119.800 0.077 0.000 2.119 128 Q HA 0.094 4.440 4.340 0.010 0.000 0.201 128 Q C 2.590 178.693 176.000 0.171 0.000 0.972 128 Q CA 1.293 57.164 55.803 0.112 0.000 0.847 128 Q CB -0.485 28.311 28.738 0.096 0.000 0.903 128 Q HN 0.778 nan 8.270 nan 0.000 0.433 129 A N 1.182 124.087 122.820 0.142 0.000 1.898 129 A HA -0.159 4.168 4.320 0.010 0.000 0.216 129 A C 1.973 179.634 177.584 0.129 0.000 1.181 129 A CA 1.028 53.148 52.037 0.138 0.000 0.620 129 A CB -0.286 18.590 19.000 -0.206 0.000 0.819 129 A HN 0.190 nan 8.150 nan 0.000 0.442 130 R N -0.485 120.054 120.500 0.065 0.000 2.081 130 R HA -0.159 4.187 4.340 0.010 0.000 0.235 130 R C 1.994 178.372 176.300 0.131 0.000 1.131 130 R CA 1.622 57.765 56.100 0.073 0.000 0.960 130 R CB -0.492 29.828 30.300 0.032 0.000 0.856 130 R HN 0.705 nan 8.270 nan 0.000 0.436 131 D N 0.222 120.708 120.400 0.143 0.000 2.117 131 D HA -0.212 4.434 4.640 0.010 0.000 0.197 131 D C 1.660 178.084 176.300 0.207 0.000 0.987 131 D CA 1.013 55.105 54.000 0.155 0.000 0.829 131 D CB -0.068 40.819 40.800 0.145 0.000 0.961 131 D HN 0.133 nan 8.370 nan 0.000 0.460 132 F N 0.767 120.805 119.950 0.148 0.000 2.102 132 F HA -0.077 4.455 4.527 0.009 0.000 0.298 132 F C 1.937 177.880 175.800 0.238 0.000 1.105 132 F CA 1.027 59.149 58.000 0.204 0.000 1.239 132 F CB -0.226 38.902 39.000 0.214 0.000 0.991 132 F HN -0.006 nan 8.300 nan 0.000 0.474 133 I N 0.904 121.510 120.570 0.059 0.000 2.286 133 I HA -0.292 3.884 4.170 0.010 0.000 0.248 133 I C 1.966 178.114 176.117 0.051 0.000 1.115 133 I CA 1.132 62.459 61.300 0.045 0.000 1.392 133 I CB -1.656 36.468 38.000 0.206 0.000 1.065 133 I HN 0.234 nan 8.210 nan 0.000 0.418 134 N N 0.921 119.682 118.700 0.102 0.000 2.120 134 N HA -0.184 4.562 4.740 0.010 0.000 0.188 134 N C 1.838 177.301 175.510 -0.078 0.000 1.024 134 N CA 1.082 54.178 53.050 0.077 0.000 0.852 134 N CB -0.317 38.261 38.487 0.151 0.000 1.003 134 N HN 0.504 nan 8.380 nan 0.000 0.424 135 Q N -0.585 119.173 119.800 -0.070 0.000 2.084 135 Q HA -0.173 4.173 4.340 0.010 0.000 0.202 135 Q C 1.770 177.547 176.000 -0.372 0.000 0.978 135 Q CA 1.209 56.968 55.803 -0.075 0.000 0.844 135 Q CB -0.247 28.574 28.738 0.139 0.000 0.898 135 Q HN 0.451 nan 8.270 nan 0.000 0.426 136 Y N -0.006 119.850 120.300 -0.740 0.000 2.145 136 Y HA -0.284 4.271 4.550 0.009 0.000 0.286 136 Y C 1.690 177.048 175.900 -0.903 0.000 1.145 136 Y CA 1.570 58.981 58.100 -1.150 0.000 1.148 136 Y CB -0.404 37.464 38.460 -0.988 0.000 0.981 136 Y HN 0.081 nan 8.280 nan 0.000 0.507 137 Y N -0.546 119.347 120.300 -0.678 0.000 2.352 137 Y HA -0.175 4.382 4.550 0.011 0.000 0.292 137 Y C 2.754 178.327 175.900 -0.544 0.000 1.136 137 Y CA 1.573 59.261 58.100 -0.687 0.000 1.227 137 Y CB -0.491 37.436 38.460 -0.887 0.000 0.991 137 Y HN 0.083 nan 8.280 nan 0.000 0.545 138 S N -0.695 114.787 115.700 -0.364 0.000 2.368 138 S HA -0.195 4.281 4.470 0.010 0.000 0.224 138 S C 2.284 176.707 174.600 -0.295 0.000 1.029 138 S CA 1.335 59.393 58.200 -0.237 0.000 0.988 138 S CB -0.543 62.574 63.200 -0.138 0.000 0.838 138 S HN 0.645 nan 8.310 nan 0.000 0.462 139 S N 2.443 117.864 115.700 -0.464 0.000 2.399 139 S HA -0.066 4.410 4.470 0.010 0.000 0.231 139 S C 1.638 175.987 174.600 -0.418 0.000 1.022 139 S CA 1.144 59.095 58.200 -0.415 0.000 0.983 139 S CB -0.818 62.005 63.200 -0.627 0.000 0.803 139 S HN 0.727 nan 8.310 nan 0.000 0.480 140 I N -3.066 117.149 120.570 -0.592 0.000 3.875 140 I HA 0.387 4.563 4.170 0.010 0.000 0.329 140 I C -0.268 175.679 176.117 -0.282 0.000 1.295 140 I CA -0.481 60.542 61.300 -0.461 0.000 1.129 140 I CB -0.129 37.485 38.000 -0.644 0.000 1.008 140 I HN -0.117 nan 8.210 nan 0.000 0.413 141 K N 1.978 122.238 120.400 -0.234 0.000 3.125 141 K HA -0.146 4.180 4.320 0.010 0.000 0.268 141 K C -0.056 176.493 176.600 -0.085 0.000 1.078 141 K CA 0.455 56.663 56.287 -0.131 0.000 0.775 141 K CB -1.650 30.792 32.500 -0.097 0.000 1.253 141 K HN 0.541 nan 8.250 nan 0.000 0.486 142 R N -0.388 120.068 120.500 -0.074 0.000 2.642 142 R HA 0.095 4.441 4.340 0.010 0.000 0.435 142 R C 0.050 176.415 176.300 0.108 0.000 1.046 142 R CA -0.254 55.872 56.100 0.042 0.000 1.103 142 R CB 0.893 31.263 30.300 0.117 0.000 1.425 142 R HN 0.181 nan 8.270 nan 0.000 0.586 143 S N -0.250 115.477 115.700 0.045 0.000 2.516 143 S HA 0.306 4.783 4.470 0.010 0.000 0.282 143 S C 1.324 176.042 174.600 0.197 0.000 1.286 143 S CA 1.418 59.694 58.200 0.126 0.000 1.066 143 S CB 0.387 63.617 63.200 0.050 0.000 0.884 143 S HN 0.733 nan 8.310 nan 0.000 0.491 144 G N 3.239 112.254 108.800 0.359 0.000 2.176 144 G HA2 -0.284 3.682 3.960 0.010 0.000 0.253 144 G HA3 -0.284 3.682 3.960 0.010 0.000 0.253 144 G C 0.286 175.197 174.900 0.020 0.000 0.979 144 G CA 0.407 45.551 45.100 0.074 0.000 0.641 144 G HN 1.586 nan 8.290 nan 0.000 0.530 145 S N -0.575 115.165 115.700 0.068 0.000 2.608 145 S HA 0.440 4.916 4.470 0.010 0.000 0.261 145 S C 1.308 175.894 174.600 -0.023 0.000 1.314 145 S CA 0.739 58.956 58.200 0.028 0.000 0.992 145 S CB 1.423 64.663 63.200 0.066 0.000 0.935 145 S HN 0.527 nan 8.310 nan 0.000 0.564 146 Q N 0.572 120.361 119.800 -0.018 0.000 2.124 146 Q HA -0.130 4.216 4.340 0.010 0.000 0.202 146 Q C 2.213 178.184 176.000 -0.047 0.000 0.977 146 Q CA 1.541 57.323 55.803 -0.035 0.000 0.850 146 Q CB -0.721 28.009 28.738 -0.014 0.000 0.901 146 Q HN 0.934 nan 8.270 nan 0.000 0.429 147 A N -0.122 122.689 122.820 -0.015 0.000 1.930 147 A HA -0.227 4.099 4.320 0.010 0.000 0.217 147 A C 1.845 179.292 177.584 -0.229 0.000 1.175 147 A CA 1.608 53.643 52.037 -0.003 0.000 0.627 147 A CB -0.943 18.150 19.000 0.154 0.000 0.815 147 A HN 0.696 nan 8.150 nan 0.000 0.443 148 H N -0.701 118.003 119.070 -0.611 0.000 2.293 148 H HA -0.115 4.447 4.556 0.011 0.000 0.300 148 H C 1.937 176.936 175.328 -0.548 0.000 1.082 148 H CA 1.245 56.600 56.048 -1.154 0.000 1.308 148 H CB 0.119 29.436 29.762 -0.741 0.000 1.375 148 H HN 0.400 nan 8.280 nan 0.000 0.495 149 E N 0.756 120.770 120.200 -0.310 0.000 2.110 149 E HA -0.169 4.187 4.350 0.010 0.000 0.193 149 E C 2.119 178.619 176.600 -0.166 0.000 0.988 149 E CA 1.018 57.254 56.400 -0.274 0.000 0.804 149 E CB -0.150 29.430 29.700 -0.200 0.000 0.745 149 E HN 0.686 nan 8.360 nan 0.000 0.458 150 E N 0.343 120.470 120.200 -0.121 0.000 2.072 150 E HA -0.185 4.171 4.350 0.010 0.000 0.191 150 E C 2.180 178.755 176.600 -0.042 0.000 0.985 150 E CA 0.846 57.209 56.400 -0.062 0.000 0.801 150 E CB -0.037 29.646 29.700 -0.029 0.000 0.750 150 E HN -0.072 nan 8.360 nan 0.000 0.452 151 R N 1.207 121.675 120.500 -0.053 0.000 2.081 151 R HA -0.091 4.256 4.340 0.010 0.000 0.235 151 R C 2.062 178.362 176.300 0.001 0.000 1.131 151 R CA 1.158 57.270 56.100 0.020 0.000 0.960 151 R CB -0.567 29.791 30.300 0.097 0.000 0.856 151 R HN 0.150 nan 8.270 nan 0.000 0.436 152 L N 0.182 121.376 121.223 -0.048 0.000 2.046 152 L HA -0.200 4.146 4.340 0.010 0.000 0.208 152 L C 2.502 179.334 176.870 -0.063 0.000 1.077 152 L CA 1.321 56.125 54.840 -0.059 0.000 0.747 152 L CB -0.486 41.503 42.059 -0.116 0.000 0.896 152 L HN 0.271 nan 8.230 nan 0.000 0.432 153 Q N -0.308 119.456 119.800 -0.060 0.000 2.119 153 Q HA -0.223 4.123 4.340 0.010 0.000 0.201 153 Q C 2.059 178.045 176.000 -0.023 0.000 0.972 153 Q CA 1.261 57.038 55.803 -0.044 0.000 0.847 153 Q CB -0.063 28.651 28.738 -0.041 0.000 0.903 153 Q HN 0.542 nan 8.270 nan 0.000 0.433 154 E N -0.041 120.155 120.200 -0.007 0.000 2.106 154 E HA -0.125 4.232 4.350 0.010 0.000 0.192 154 E C 1.964 178.575 176.600 0.019 0.000 0.984 154 E CA 0.916 57.328 56.400 0.020 0.000 0.806 154 E CB 0.323 30.050 29.700 0.045 0.000 0.750 154 E HN 0.089 nan 8.360 nan 0.000 0.458 155 V N 1.225 121.125 119.914 -0.024 0.000 2.358 155 V HA -0.216 3.910 4.120 0.010 0.000 0.246 155 V C 2.067 178.103 176.094 -0.097 0.000 1.047 155 V CA 1.896 64.127 62.300 -0.114 0.000 1.035 155 V CB -0.416 31.223 31.823 -0.307 0.000 0.658 155 V HN 0.258 nan 8.190 nan 0.000 0.452 156 E N 0.216 120.372 120.200 -0.073 0.000 2.077 156 E HA -0.178 4.178 4.350 0.010 0.000 0.193 156 E C 2.321 178.915 176.600 -0.010 0.000 0.989 156 E CA 1.281 57.653 56.400 -0.046 0.000 0.800 156 E CB -0.292 29.382 29.700 -0.042 0.000 0.746 156 E HN 0.598 nan 8.360 nan 0.000 0.452 157 A N 1.255 124.075 122.820 0.000 0.000 1.898 157 A HA -0.236 4.091 4.320 0.010 0.000 0.216 157 A C 2.034 179.642 177.584 0.039 0.000 1.181 157 A CA 1.571 53.618 52.037 0.017 0.000 0.620 157 A CB -0.384 18.626 19.000 0.017 0.000 0.819 157 A HN 0.247 nan 8.150 nan 0.000 0.442 158 E N -0.244 119.992 120.200 0.060 0.000 2.072 158 E HA -0.115 4.242 4.350 0.010 0.000 0.191 158 E C 1.747 178.415 176.600 0.113 0.000 0.985 158 E CA 1.340 57.803 56.400 0.105 0.000 0.801 158 E CB -0.077 29.726 29.700 0.172 0.000 0.750 158 E HN 0.300 nan 8.360 nan 0.000 0.452 159 V N 1.057 121.028 119.914 0.096 0.000 2.515 159 V HA -0.189 3.937 4.120 0.010 0.000 0.250 159 V C 2.365 178.494 176.094 0.059 0.000 1.058 159 V CA 1.518 63.873 62.300 0.092 0.000 1.064 159 V CB -0.504 31.358 31.823 0.064 0.000 0.675 159 V HN 0.426 nan 8.190 nan 0.000 0.461 160 A N 0.698 123.543 122.820 0.041 0.000 1.933 160 A HA -0.179 4.147 4.320 0.010 0.000 0.218 160 A C 2.441 180.045 177.584 0.034 0.000 1.175 160 A CA 2.268 54.323 52.037 0.030 0.000 0.628 160 A CB -0.464 18.548 19.000 0.019 0.000 0.814 160 A HN 0.680 nan 8.150 nan 0.000 0.444 161 S N -2.074 113.651 115.700 0.042 0.000 2.502 161 S HA 0.007 4.483 4.470 0.010 0.000 0.215 161 S C 1.452 176.081 174.600 0.048 0.000 1.009 161 S CA 1.141 59.365 58.200 0.040 0.000 0.908 161 S CB -0.253 62.969 63.200 0.037 0.000 0.801 161 S HN 0.745 nan 8.310 nan 0.000 0.505 162 T N -3.809 110.783 114.554 0.064 0.000 2.958 162 T HA 0.540 4.896 4.350 0.010 0.000 0.256 162 T C 1.597 176.338 174.700 0.069 0.000 0.983 162 T CA 0.778 62.922 62.100 0.072 0.000 0.924 162 T CB 0.179 69.109 68.868 0.103 0.000 1.136 162 T HN 1.155 nan 8.240 nan 0.000 0.506 163 G N 0.333 109.173 108.800 0.068 0.000 2.176 163 G HA2 -0.175 3.791 3.960 0.010 0.000 0.253 163 G HA3 -0.175 3.791 3.960 0.010 0.000 0.253 163 G C 0.190 175.131 174.900 0.069 0.000 0.979 163 G CA 0.567 45.701 45.100 0.057 0.000 0.641 163 G HN 1.033 nan 8.290 nan 0.000 0.530 164 T N -1.381 113.233 114.554 0.100 0.000 2.671 164 T HA 0.705 5.061 4.350 0.010 0.000 0.300 164 T C -1.288 173.548 174.700 0.226 0.000 1.238 164 T CA 0.380 62.544 62.100 0.106 0.000 1.020 164 T CB 1.440 70.287 68.868 -0.035 0.000 1.503 164 T HN 1.517 nan 8.240 nan 0.000 0.497 165 Y N -0.681 119.600 120.300 -0.032 0.000 2.705 165 Y HA 0.850 5.406 4.550 0.010 0.000 0.332 165 Y C -1.569 174.291 175.900 -0.068 0.000 1.221 165 Y CA -1.177 56.972 58.100 0.081 0.000 1.059 165 Y CB 0.925 39.433 38.460 0.080 0.000 1.298 165 Y HN 0.740 nan 8.280 nan 0.000 0.459 166 H N 0.716 119.809 119.070 0.037 0.000 2.690 166 H HA 0.622 5.184 4.556 0.010 0.000 0.368 166 H C -1.006 174.367 175.328 0.076 0.000 1.150 166 H CA -0.912 55.101 56.048 -0.059 0.000 1.174 166 H CB 1.935 31.704 29.762 0.011 0.000 1.684 166 H HN 0.730 nan 8.280 nan 0.000 0.538 167 L N 2.156 123.451 121.223 0.120 0.000 2.375 167 L HA 0.467 4.813 4.340 0.010 0.000 0.271 167 L C 0.650 177.591 176.870 0.119 0.000 1.107 167 L CA -0.672 54.261 54.840 0.156 0.000 0.806 167 L CB 0.759 42.876 42.059 0.095 0.000 1.146 167 L HN 0.425 nan 8.230 nan 0.000 0.447 168 R N 0.931 121.481 120.500 0.083 0.000 2.615 168 R HA 0.040 4.386 4.340 0.010 0.000 0.270 168 R C 1.069 177.368 176.300 -0.003 0.000 1.081 168 R CA -0.422 55.697 56.100 0.031 0.000 1.154 168 R CB 0.855 31.150 30.300 -0.007 0.000 1.063 168 R HN 0.662 nan 8.270 nan 0.000 0.519 169 E N 1.149 121.349 120.200 -0.001 0.000 2.065 169 E HA -0.283 4.073 4.350 0.010 0.000 0.201 169 E C 1.572 178.165 176.600 -0.012 0.000 1.016 169 E CA 2.406 58.800 56.400 -0.011 0.000 0.818 169 E CB 0.045 29.744 29.700 -0.002 0.000 0.749 169 E HN 0.691 nan 8.360 nan 0.000 0.453 170 S N 0.071 115.764 115.700 -0.012 0.000 2.399 170 S HA -0.189 4.288 4.470 0.010 0.000 0.231 170 S C 1.772 176.378 174.600 0.009 0.000 1.022 170 S CA 1.374 59.592 58.200 0.030 0.000 0.983 170 S CB -0.332 62.914 63.200 0.077 0.000 0.803 170 S HN 0.345 nan 8.310 nan 0.000 0.480 171 E N 0.768 120.847 120.200 -0.202 0.000 2.106 171 E HA -0.033 4.323 4.350 0.010 0.000 0.192 171 E C 2.018 178.750 176.600 0.220 0.000 0.984 171 E CA 1.039 57.346 56.400 -0.154 0.000 0.806 171 E CB -0.290 29.325 29.700 -0.142 0.000 0.750 171 E HN 0.440 nan 8.360 nan 0.000 0.458 172 L N 0.675 121.933 121.223 0.057 0.000 2.056 172 L HA -0.138 4.208 4.340 0.010 0.000 0.207 172 L C 2.179 179.038 176.870 -0.019 0.000 1.078 172 L CA 1.302 56.114 54.840 -0.048 0.000 0.749 172 L CB -0.279 41.692 42.059 -0.147 0.000 0.901 172 L HN -0.066 nan 8.230 nan 0.000 0.433 173 V N -0.367 119.568 119.914 0.034 0.000 2.255 173 V HA -0.326 3.801 4.120 0.010 0.000 0.247 173 V C 2.350 178.534 176.094 0.150 0.000 1.051 173 V CA 2.232 64.564 62.300 0.053 0.000 1.018 173 V CB -0.956 30.904 31.823 0.062 0.000 0.641 173 V HN 0.570 nan 8.190 nan 0.000 0.445 174 F N 2.064 122.098 119.950 0.141 0.000 2.095 174 F HA -0.095 4.437 4.527 0.009 0.000 0.298 174 F C 2.164 178.102 175.800 0.230 0.000 1.104 174 F CA 1.810 59.944 58.000 0.223 0.000 1.232 174 F CB -0.977 38.228 39.000 0.343 0.000 0.987 174 F HN 0.126 nan 8.300 nan 0.000 0.475 175 G N -0.338 108.547 108.800 0.140 0.000 2.418 175 G HA2 -0.205 3.761 3.960 0.010 0.000 0.217 175 G HA3 -0.205 3.761 3.960 0.010 0.000 0.217 175 G C 1.808 176.579 174.900 -0.214 0.000 1.158 175 G CA 0.864 45.939 45.100 -0.042 0.000 0.771 175 G HN 0.651 nan 8.290 nan 0.000 0.545 176 A N 0.739 123.462 122.820 -0.162 0.000 1.898 176 A HA 0.050 4.377 4.320 0.010 0.000 0.216 176 A C 2.303 179.882 177.584 -0.007 0.000 1.181 176 A CA 1.867 53.815 52.037 -0.148 0.000 0.620 176 A CB -0.306 18.636 19.000 -0.097 0.000 0.819 176 A HN 0.370 nan 8.150 nan 0.000 0.442 177 K N -0.685 119.744 120.400 0.048 0.000 2.097 177 K HA -0.127 4.199 4.320 0.010 0.000 0.206 177 K C 2.251 178.898 176.600 0.078 0.000 1.049 177 K CA 1.295 57.717 56.287 0.224 0.000 0.933 177 K CB -0.121 32.562 32.500 0.305 0.000 0.717 177 K HN 0.367 nan 8.250 nan 0.000 0.442 178 Q N 0.135 119.797 119.800 -0.231 0.000 2.119 178 Q HA -0.065 4.281 4.340 0.010 0.000 0.201 178 Q C 2.152 178.002 176.000 -0.251 0.000 0.972 178 Q CA 1.403 56.973 55.803 -0.388 0.000 0.847 178 Q CB -0.216 28.179 28.738 -0.572 0.000 0.903 178 Q HN 0.321 nan 8.270 nan 0.000 0.433 179 A N 0.089 122.774 122.820 -0.224 0.000 1.933 179 A HA -0.178 4.148 4.320 0.010 0.000 0.218 179 A C 1.809 179.437 177.584 0.073 0.000 1.175 179 A CA 1.322 53.194 52.037 -0.276 0.000 0.628 179 A CB -0.868 17.635 19.000 -0.828 0.000 0.814 179 A HN 0.522 nan 8.150 nan 0.000 0.444 180 W N 0.940 122.254 121.300 0.024 0.000 2.379 180 W HA -0.102 4.563 4.660 0.008 0.000 0.307 180 W C 2.333 178.802 176.519 -0.082 0.000 1.200 180 W CA 1.452 58.833 57.345 0.060 0.000 1.297 180 W CB -0.759 28.729 29.460 0.046 0.000 1.140 180 W HN 0.363 nan 8.180 nan 0.000 0.507 181 R N 0.386 120.790 120.500 -0.160 0.000 2.117 181 R HA -0.210 4.136 4.340 0.010 0.000 0.243 181 R C 1.583 177.705 176.300 -0.296 0.000 1.143 181 R CA 1.947 57.723 56.100 -0.540 0.000 0.968 181 R CB -0.577 29.070 30.300 -1.089 0.000 0.863 181 R HN 0.104 nan 8.270 nan 0.000 0.444 182 N N 0.234 118.820 118.700 -0.191 0.000 2.467 182 N HA 0.018 4.764 4.740 0.010 0.000 0.184 182 N C -0.331 175.127 175.510 -0.086 0.000 1.106 182 N CA 0.698 53.664 53.050 -0.140 0.000 0.892 182 N CB 0.343 38.752 38.487 -0.130 0.000 0.969 182 N HN 0.184 nan 8.380 nan 0.000 0.454 183 A N 2.062 124.878 122.820 -0.006 0.000 2.489 183 A HA 0.215 4.542 4.320 0.010 0.000 0.289 183 A C -1.252 176.306 177.584 -0.043 0.000 1.216 183 A CA -0.904 51.130 52.037 -0.004 0.000 0.883 183 A CB 0.239 19.283 19.000 0.073 0.000 1.110 183 A HN 0.017 nan 8.150 nan 0.000 0.523 184 P HA -0.122 nan 4.420 nan 0.000 0.219 184 P C 1.054 178.299 177.300 -0.092 0.000 1.146 184 P CA 1.144 64.181 63.100 -0.105 0.000 0.808 184 P CB 0.160 31.763 31.700 -0.162 0.000 0.779 185 R N -2.198 118.212 120.500 -0.150 0.000 2.317 185 R HA 0.160 4.506 4.340 0.010 0.000 0.208 185 R C 0.134 176.438 176.300 0.007 0.000 0.914 185 R CA -0.146 55.883 56.100 -0.119 0.000 1.060 185 R CB -0.342 29.682 30.300 -0.460 0.000 1.015 185 R HN 0.169 nan 8.270 nan 0.000 0.498 186 C N 0.638 119.927 119.300 -0.017 0.000 2.246 186 C HA 0.228 4.694 4.460 0.010 0.000 0.329 186 C C 1.831 176.776 174.990 -0.075 0.000 1.221 186 C CA -0.666 58.365 59.018 0.021 0.000 1.697 186 C CB 0.479 28.294 27.740 0.126 0.000 2.312 186 C HN 0.279 nan 8.230 nan 0.000 0.509 187 V N 5.974 125.796 119.914 -0.153 0.000 3.461 187 V HA 0.191 4.317 4.120 0.010 0.000 0.267 187 V C 1.767 177.872 176.094 0.019 0.000 1.186 187 V CA 2.107 64.215 62.300 -0.320 0.000 1.154 187 V CB -0.141 31.518 31.823 -0.273 0.000 0.802 187 V HN 1.068 nan 8.190 nan 0.000 0.474 188 G N -0.718 108.128 108.800 0.078 0.000 3.371 188 G HA2 0.055 4.021 3.960 0.010 0.000 0.248 188 G HA3 0.055 4.021 3.960 0.010 0.000 0.248 188 G C 1.222 176.163 174.900 0.069 0.000 1.161 188 G CA -0.346 44.817 45.100 0.105 0.000 0.796 188 G HN 0.428 nan 8.290 nan 0.000 0.539 189 R N -0.318 120.143 120.500 -0.064 0.000 2.341 189 R HA -0.002 4.345 4.340 0.010 0.000 0.213 189 R C 2.008 177.900 176.300 -0.681 0.000 1.082 189 R CA 0.222 55.989 56.100 -0.555 0.000 1.017 189 R CB -0.156 29.757 30.300 -0.644 0.000 0.860 189 R HN 0.407 nan 8.270 nan 0.000 0.473 190 I N 1.136 121.496 120.570 -0.349 0.000 2.567 190 I HA -0.242 3.935 4.170 0.010 0.000 0.257 190 I C 1.491 177.515 176.117 -0.155 0.000 1.184 190 I CA 1.582 62.820 61.300 -0.104 0.000 1.451 190 I CB 0.073 38.104 38.000 0.052 0.000 1.089 190 I HN 0.092 nan 8.210 nan 0.000 0.441 191 Q N -0.005 119.646 119.800 -0.248 0.000 2.360 191 Q HA -0.074 4.272 4.340 0.010 0.000 0.202 191 Q C 1.707 177.307 176.000 -0.666 0.000 0.915 191 Q CA 0.397 56.046 55.803 -0.257 0.000 0.943 191 Q CB -0.412 28.334 28.738 0.014 0.000 1.064 191 Q HN 0.818 nan 8.270 nan 0.000 0.511 192 W N 0.281 120.872 121.300 -1.182 0.000 2.308 192 W HA -0.158 4.510 4.660 0.013 0.000 0.301 192 W C 1.206 177.431 176.519 -0.490 0.000 1.220 192 W CA 1.297 57.800 57.345 -1.402 0.000 1.240 192 W CB -1.308 27.501 29.460 -1.085 0.000 1.142 192 W HN 0.092 nan 8.180 nan 0.000 0.521 193 G N 1.166 109.236 108.800 -1.217 0.000 2.598 193 G HA2 -0.199 3.767 3.960 0.010 0.000 0.215 193 G HA3 -0.199 3.767 3.960 0.010 0.000 0.215 193 G C 0.956 175.632 174.900 -0.374 0.000 1.131 193 G CA 0.170 44.669 45.100 -1.001 0.000 0.785 193 G HN 0.282 nan 8.290 nan 0.000 0.539 194 K N 0.233 120.505 120.400 -0.212 0.000 2.385 194 K HA 0.472 4.798 4.320 0.010 0.000 0.229 194 K C -1.494 175.211 176.600 0.174 0.000 1.089 194 K CA -0.670 55.611 56.287 -0.011 0.000 1.060 194 K CB 0.165 32.681 32.500 0.027 0.000 1.698 194 K HN 0.082 nan 8.250 nan 0.000 0.469 195 L N 2.595 123.914 121.223 0.160 0.000 2.409 195 L HA 0.376 4.722 4.340 0.010 0.000 0.272 195 L C -1.225 175.647 176.870 0.003 0.000 0.980 195 L CA -0.400 54.557 54.840 0.196 0.000 0.826 195 L CB 1.912 44.174 42.059 0.338 0.000 1.268 195 L HN 0.351 nan 8.230 nan 0.000 0.407 196 Q N 3.172 122.912 119.800 -0.101 0.000 2.314 196 Q HA 0.490 4.836 4.340 0.010 0.000 0.257 196 Q C -1.419 174.242 176.000 -0.566 0.000 0.975 196 Q CA -0.124 55.451 55.803 -0.379 0.000 0.933 196 Q CB 1.187 29.611 28.738 -0.523 0.000 1.195 196 Q HN 0.546 nan 8.270 nan 0.000 0.426 197 V N 6.183 125.807 119.914 -0.483 0.000 2.348 197 V HA 0.345 4.472 4.120 0.010 0.000 0.270 197 V C -0.601 175.208 176.094 -0.475 0.000 1.037 197 V CA -0.461 61.612 62.300 -0.377 0.000 0.872 197 V CB 0.047 31.755 31.823 -0.192 0.000 1.002 197 V HN 0.610 nan 8.190 nan 0.000 0.464 198 F N 2.742 122.575 119.950 -0.195 0.000 2.391 198 F HA 0.371 4.901 4.527 0.005 0.000 0.359 198 F C 0.552 176.188 175.800 -0.274 0.000 1.122 198 F CA -1.049 56.820 58.000 -0.218 0.000 1.120 198 F CB 0.977 39.847 39.000 -0.218 0.000 1.142 198 F HN 0.402 nan 8.300 nan 0.000 0.483 199 D N 3.142 123.510 120.400 -0.053 0.000 2.339 199 D HA 0.412 5.058 4.640 0.010 0.000 0.241 199 D C -0.016 176.107 176.300 -0.295 0.000 1.183 199 D CA 0.143 54.040 54.000 -0.172 0.000 0.859 199 D CB 1.236 41.978 40.800 -0.095 0.000 1.067 199 D HN 0.631 nan 8.370 nan 0.000 0.484 200 A N 4.579 127.066 122.820 -0.555 0.000 2.676 200 A HA 0.164 4.491 4.320 0.010 0.000 0.297 200 A C 1.410 178.699 177.584 -0.491 0.000 1.132 200 A CA -0.404 51.069 52.037 -0.940 0.000 0.972 200 A CB 0.083 17.977 19.000 -1.843 0.000 1.197 200 A HN 0.530 nan 8.150 nan 0.000 0.524 201 R N 0.649 120.997 120.500 -0.253 0.000 2.339 201 R HA -0.052 4.295 4.340 0.010 0.000 0.199 201 R C 0.459 176.734 176.300 -0.043 0.000 1.018 201 R CA 1.089 57.122 56.100 -0.111 0.000 1.036 201 R CB 0.093 30.386 30.300 -0.012 0.000 0.899 201 R HN 0.649 nan 8.270 nan 0.000 0.473 202 D N -0.968 119.422 120.400 -0.017 0.000 2.349 202 D HA -0.046 4.601 4.640 0.010 0.000 0.214 202 D C 0.222 176.604 176.300 0.136 0.000 1.063 202 D CA -0.345 53.699 54.000 0.072 0.000 0.847 202 D CB -0.523 40.338 40.800 0.101 0.000 0.933 202 D HN -0.036 nan 8.370 nan 0.000 0.513 203 C N 1.726 121.095 119.300 0.116 0.000 2.648 203 C HA 0.367 4.833 4.460 0.010 0.000 0.419 203 C C 1.635 176.801 174.990 0.294 0.000 1.352 203 C CA 0.555 59.724 59.018 0.252 0.000 1.816 203 C CB -0.421 27.496 27.740 0.295 0.000 2.598 203 C HN 0.474 nan 8.230 nan 0.000 0.598 204 S N 2.294 118.191 115.700 0.330 0.000 2.847 204 S HA 0.313 4.790 4.470 0.010 0.000 0.254 204 S C -0.063 174.690 174.600 0.255 0.000 1.039 204 S CA 0.210 58.609 58.200 0.331 0.000 1.113 204 S CB -0.212 63.114 63.200 0.210 0.000 1.092 204 S HN 1.213 nan 8.310 nan 0.000 0.620 205 S N -0.422 115.432 115.700 0.257 0.000 2.596 205 S HA 0.814 5.290 4.470 0.010 0.000 0.270 205 S C 0.793 175.477 174.600 0.140 0.000 1.155 205 S CA -0.330 57.961 58.200 0.151 0.000 0.827 205 S CB 0.946 64.218 63.200 0.121 0.000 1.130 205 S HN 0.503 nan 8.310 nan 0.000 0.467 206 A N 0.736 123.611 122.820 0.091 0.000 1.933 206 A HA -0.065 4.261 4.320 0.010 0.000 0.218 206 A C 2.113 179.681 177.584 -0.028 0.000 1.175 206 A CA 2.145 54.221 52.037 0.065 0.000 0.628 206 A CB -1.224 17.883 19.000 0.177 0.000 0.814 206 A HN 0.902 nan 8.150 nan 0.000 0.444 207 Q N 0.107 119.977 119.800 0.116 0.000 2.096 207 Q HA -0.212 4.134 4.340 0.010 0.000 0.204 207 Q C 1.905 177.916 176.000 0.018 0.000 0.982 207 Q CA 2.311 58.162 55.803 0.080 0.000 0.850 207 Q CB -0.316 28.537 28.738 0.191 0.000 0.901 207 Q HN 0.774 nan 8.270 nan 0.000 0.422 208 E N -1.005 119.240 120.200 0.076 0.000 2.152 208 E HA -0.147 4.209 4.350 0.010 0.000 0.192 208 E C 1.823 178.538 176.600 0.192 0.000 0.983 208 E CA 0.910 57.373 56.400 0.106 0.000 0.818 208 E CB -0.055 29.750 29.700 0.176 0.000 0.758 208 E HN 0.455 nan 8.360 nan 0.000 0.467 209 M N -0.205 119.475 119.600 0.133 0.000 2.117 209 M HA -0.116 4.370 4.480 0.010 0.000 0.262 209 M C 2.092 178.431 176.300 0.066 0.000 1.065 209 M CA 1.392 56.735 55.300 0.071 0.000 1.114 209 M CB -0.308 32.126 32.600 -0.277 0.000 1.361 209 M HN 0.219 nan 8.290 nan 0.000 0.408 210 F N 0.885 120.627 119.950 -0.347 0.000 2.134 210 F HA -0.227 4.307 4.527 0.013 0.000 0.299 210 F C 2.252 177.949 175.800 -0.172 0.000 1.097 210 F CA 1.616 59.361 58.000 -0.424 0.000 1.264 210 F CB -0.120 38.310 39.000 -0.950 0.000 1.001 210 F HN 0.039 nan 8.300 nan 0.000 0.479 211 T N -0.419 114.008 114.554 -0.211 0.000 2.708 211 T HA -0.246 4.110 4.350 0.010 0.000 0.266 211 T C 1.571 176.122 174.700 -0.248 0.000 1.037 211 T CA 1.895 63.819 62.100 -0.294 0.000 1.146 211 T CB -0.762 67.967 68.868 -0.232 0.000 0.865 211 T HN 0.371 nan 8.240 nan 0.000 0.435 212 Y N 0.815 121.079 120.300 -0.059 0.000 2.181 212 Y HA -0.055 4.500 4.550 0.009 0.000 0.288 212 Y C 2.295 178.167 175.900 -0.046 0.000 1.146 212 Y CA 0.803 58.884 58.100 -0.032 0.000 1.164 212 Y CB -0.327 38.209 38.460 0.126 0.000 0.982 212 Y HN 0.166 nan 8.280 nan 0.000 0.515 213 I N -1.474 119.187 120.570 0.150 0.000 2.252 213 I HA -0.350 3.826 4.170 0.010 0.000 0.245 213 I C 2.252 178.309 176.117 -0.099 0.000 1.102 213 I CA 0.900 62.224 61.300 0.039 0.000 1.385 213 I CB -0.483 37.531 38.000 0.024 0.000 1.064 213 I HN 0.316 nan 8.210 nan 0.000 0.414 214 C N 0.678 119.792 119.300 -0.310 0.000 2.425 214 C HA -0.120 4.347 4.460 0.010 0.000 0.277 214 C C 2.606 177.501 174.990 -0.159 0.000 1.280 214 C CA 0.741 59.572 59.018 -0.312 0.000 1.744 214 C CB -1.409 26.014 27.740 -0.528 0.000 1.989 214 C HN 0.543 nan 8.230 nan 0.000 0.491 215 N N 0.007 118.608 118.700 -0.164 0.000 2.142 215 N HA -0.131 4.615 4.740 0.010 0.000 0.186 215 N C 1.441 176.882 175.510 -0.115 0.000 1.023 215 N CA 1.385 54.337 53.050 -0.162 0.000 0.852 215 N CB -0.766 37.571 38.487 -0.249 0.000 0.998 215 N HN 0.748 nan 8.380 nan 0.000 0.424 216 H N 0.601 119.565 119.070 -0.178 0.000 2.290 216 H HA 0.035 4.599 4.556 0.012 0.000 0.298 216 H C 2.114 177.472 175.328 0.050 0.000 1.087 216 H CA 1.687 57.691 56.048 -0.074 0.000 1.291 216 H CB -0.086 29.673 29.762 -0.006 0.000 1.369 216 H HN 0.093 nan 8.280 nan 0.000 0.492 217 I N 0.568 121.287 120.570 0.248 0.000 2.208 217 I HA -0.283 3.893 4.170 0.010 0.000 0.245 217 I C 2.443 178.630 176.117 0.117 0.000 1.097 217 I CA 1.501 62.905 61.300 0.173 0.000 1.363 217 I CB -0.277 37.753 38.000 0.050 0.000 1.051 217 I HN 0.320 nan 8.210 nan 0.000 0.413 218 K N -0.109 120.329 120.400 0.064 0.000 2.026 218 K HA -0.234 4.092 4.320 0.010 0.000 0.208 218 K C 2.240 178.882 176.600 0.069 0.000 1.048 218 K CA 1.766 58.078 56.287 0.042 0.000 0.929 218 K CB -0.378 32.126 32.500 0.007 0.000 0.713 218 K HN 0.242 nan 8.250 nan 0.000 0.439 219 Y N 1.236 121.529 120.300 -0.011 0.000 2.145 219 Y HA -0.257 4.296 4.550 0.005 0.000 0.286 219 Y C 2.196 178.140 175.900 0.074 0.000 1.145 219 Y CA 1.633 59.753 58.100 0.034 0.000 1.148 219 Y CB -0.303 38.187 38.460 0.050 0.000 0.981 219 Y HN 0.055 nan 8.280 nan 0.000 0.507 220 A N -0.806 122.144 122.820 0.218 0.000 1.902 220 A HA -0.165 4.161 4.320 0.010 0.000 0.217 220 A C 2.196 179.838 177.584 0.096 0.000 1.181 220 A CA 2.239 54.378 52.037 0.170 0.000 0.623 220 A CB -1.280 17.868 19.000 0.245 0.000 0.818 220 A HN 0.517 nan 8.150 nan 0.000 0.443 221 T N -0.276 114.331 114.554 0.088 0.000 2.737 221 T HA -0.095 4.261 4.350 0.010 0.000 0.265 221 T C 1.075 175.782 174.700 0.012 0.000 1.038 221 T CA 1.185 63.328 62.100 0.072 0.000 1.144 221 T CB -0.419 68.491 68.868 0.070 0.000 0.866 221 T HN 0.638 nan 8.240 nan 0.000 0.434 222 N N 1.171 119.848 118.700 -0.039 0.000 2.707 222 N HA -0.253 4.493 4.740 0.010 0.000 0.253 222 N C -0.185 175.298 175.510 -0.045 0.000 0.998 222 N CA 0.530 53.532 53.050 -0.081 0.000 0.751 222 N CB -1.320 37.078 38.487 -0.149 0.000 0.920 222 N HN 0.495 nan 8.380 nan 0.000 0.539 223 R N -2.178 118.309 120.500 -0.023 0.000 3.741 223 R HA -0.230 4.116 4.340 0.010 0.000 0.292 223 R C 1.300 177.588 176.300 -0.020 0.000 1.176 223 R CA 1.240 57.328 56.100 -0.019 0.000 0.794 223 R CB -1.898 28.387 30.300 -0.026 0.000 1.213 223 R HN 0.960 nan 8.270 nan 0.000 0.494 224 G N -0.489 108.307 108.800 -0.007 0.000 2.278 224 G HA2 -0.297 3.669 3.960 0.010 0.000 0.210 224 G HA3 -0.297 3.669 3.960 0.010 0.000 0.210 224 G C -0.090 174.800 174.900 -0.017 0.000 1.000 224 G CA -0.014 45.084 45.100 -0.005 0.000 0.635 224 G HN 0.347 nan 8.290 nan 0.000 0.495 225 N N 1.470 120.146 118.700 -0.039 0.000 3.083 225 N HA 0.489 5.235 4.740 0.010 0.000 0.260 225 N C 0.361 175.839 175.510 -0.053 0.000 1.163 225 N CA -0.484 52.523 53.050 -0.071 0.000 1.060 225 N CB -0.237 38.204 38.487 -0.076 0.000 1.345 225 N HN 0.206 nan 8.380 nan 0.000 0.515 226 L N 1.877 123.094 121.223 -0.011 0.000 2.543 226 L HA 0.072 4.418 4.340 0.010 0.000 0.285 226 L C 0.847 177.831 176.870 0.190 0.000 1.236 226 L CA 1.022 55.931 54.840 0.115 0.000 0.871 226 L CB 0.146 42.367 42.059 0.269 0.000 1.121 226 L HN 0.338 nan 8.230 nan 0.000 0.501 227 R N 1.515 122.141 120.500 0.211 0.000 2.561 227 R HA 0.437 4.783 4.340 0.010 0.000 0.297 227 R C -0.578 175.896 176.300 0.289 0.000 0.969 227 R CA -0.690 55.560 56.100 0.249 0.000 0.879 227 R CB 1.687 32.014 30.300 0.045 0.000 1.178 227 R HN 0.562 nan 8.270 nan 0.000 0.445 228 S N 1.506 117.379 115.700 0.289 0.000 2.549 228 S HA 0.443 4.919 4.470 0.010 0.000 0.283 228 S C -0.264 174.389 174.600 0.089 0.000 1.320 228 S CA -0.116 58.149 58.200 0.108 0.000 1.058 228 S CB 1.097 64.323 63.200 0.043 0.000 0.882 228 S HN 0.695 nan 8.310 nan 0.000 0.498 229 A N 2.838 125.672 122.820 0.023 0.000 2.612 229 A HA 0.824 5.150 4.320 0.010 0.000 0.293 229 A C -1.312 176.309 177.584 0.062 0.000 1.075 229 A CA -0.658 51.347 52.037 -0.054 0.000 0.680 229 A CB 1.180 20.114 19.000 -0.109 0.000 1.279 229 A HN 0.790 nan 8.150 nan 0.000 0.411 230 I N 0.344 120.950 120.570 0.059 0.000 2.722 230 I HA 0.637 4.813 4.170 0.010 0.000 0.295 230 I C -1.186 175.050 176.117 0.198 0.000 1.161 230 I CA -0.133 61.312 61.300 0.242 0.000 1.032 230 I CB 2.423 40.517 38.000 0.157 0.000 1.244 230 I HN 0.604 nan 8.210 nan 0.000 0.421 231 T N 6.271 120.966 114.554 0.235 0.000 2.786 231 T HA 0.452 4.809 4.350 0.010 0.000 0.283 231 T C -0.751 173.766 174.700 -0.306 0.000 0.992 231 T CA -0.358 61.730 62.100 -0.021 0.000 0.954 231 T CB 1.523 70.379 68.868 -0.021 0.000 0.934 231 T HN 0.260 nan 8.240 nan 0.000 0.440 232 V N 5.114 124.774 119.914 -0.424 0.000 2.347 232 V HA 0.470 4.596 4.120 0.010 0.000 0.280 232 V C -0.409 175.367 176.094 -0.530 0.000 1.021 232 V CA -0.778 61.276 62.300 -0.410 0.000 0.847 232 V CB 0.066 31.620 31.823 -0.448 0.000 0.990 232 V HN 0.717 nan 8.190 nan 0.000 0.444 233 F N 5.282 125.141 119.950 -0.151 0.000 2.368 233 F HA 0.500 5.034 4.527 0.012 0.000 0.315 233 F C -1.792 173.880 175.800 -0.212 0.000 1.145 233 F CA -2.492 55.333 58.000 -0.291 0.000 1.095 233 F CB 0.235 39.047 39.000 -0.313 0.000 1.286 233 F HN 0.301 nan 8.300 nan 0.000 0.530 234 P HA -0.044 nan 4.420 nan 0.000 0.263 234 P C -0.952 176.318 177.300 -0.049 0.000 1.175 234 P CA -0.019 62.971 63.100 -0.183 0.000 0.761 234 P CB 0.175 31.649 31.700 -0.376 0.000 0.794 235 Q N 3.476 123.185 119.800 -0.152 0.000 2.492 235 Q HA 0.154 4.500 4.340 0.010 0.000 0.238 235 Q C -0.240 175.622 176.000 -0.229 0.000 1.045 235 Q CA -0.365 55.122 55.803 -0.526 0.000 0.934 235 Q CB 0.541 28.671 28.738 -1.013 0.000 1.276 235 Q HN 0.337 nan 8.270 nan 0.000 0.521 236 R N 0.046 120.401 120.500 -0.242 0.000 2.679 236 R HA 0.392 4.738 4.340 0.010 0.000 0.268 236 R C -0.673 175.555 176.300 -0.120 0.000 1.044 236 R CA 0.401 56.438 56.100 -0.104 0.000 1.105 236 R CB 0.543 30.780 30.300 -0.106 0.000 0.989 236 R HN 0.705 nan 8.270 nan 0.000 0.447 237 A N 4.151 126.945 122.820 -0.043 0.000 2.393 237 A HA 0.505 4.831 4.320 0.010 0.000 0.306 237 A C -2.473 175.102 177.584 -0.016 0.000 1.050 237 A CA -1.986 50.031 52.037 -0.034 0.000 0.724 237 A CB 1.344 20.352 19.000 0.013 0.000 1.248 237 A HN 0.425 nan 8.150 nan 0.000 0.424 238 P HA 0.230 nan 4.420 nan 0.000 0.261 238 P C 1.210 178.512 177.300 0.004 0.000 1.173 238 P CA 2.187 65.283 63.100 -0.006 0.000 0.760 238 P CB 0.578 32.277 31.700 -0.001 0.000 0.783 239 G N 2.141 110.942 108.800 0.001 0.000 2.257 239 G HA2 -0.319 3.648 3.960 0.010 0.000 0.267 239 G HA3 -0.319 3.648 3.960 0.010 0.000 0.267 239 G C 0.448 175.351 174.900 0.006 0.000 0.984 239 G CA 0.103 45.206 45.100 0.005 0.000 0.626 239 G HN 0.714 nan 8.290 nan 0.000 0.540 240 R N 1.003 121.507 120.500 0.007 0.000 2.474 240 R HA 0.548 4.894 4.340 0.010 0.000 0.295 240 R C 1.008 177.307 176.300 -0.002 0.000 0.980 240 R CA 0.066 56.169 56.100 0.006 0.000 0.934 240 R CB 0.675 30.988 30.300 0.021 0.000 1.101 240 R HN 0.301 nan 8.270 nan 0.000 0.469 241 G N 2.150 110.939 108.800 -0.019 0.000 2.614 241 G HA2 -0.014 3.952 3.960 0.010 0.000 0.239 241 G HA3 -0.014 3.952 3.960 0.010 0.000 0.239 241 G C -0.518 174.363 174.900 -0.032 0.000 1.240 241 G CA -0.356 44.728 45.100 -0.027 0.000 0.842 241 G HN 0.611 nan 8.290 nan 0.000 0.584 242 D N -0.470 119.927 120.400 -0.005 0.000 2.312 242 D HA 0.347 4.994 4.640 0.010 0.000 0.248 242 D C -0.263 176.054 176.300 0.028 0.000 1.086 242 D CA 0.045 54.077 54.000 0.053 0.000 0.948 242 D CB 0.990 41.829 40.800 0.064 0.000 1.162 242 D HN 0.111 nan 8.370 nan 0.000 0.446 243 F N 1.206 121.177 119.950 0.034 0.000 2.404 243 F HA 0.358 4.892 4.527 0.012 0.000 0.345 243 F C 0.934 176.758 175.800 0.040 0.000 1.110 243 F CA -0.087 57.924 58.000 0.018 0.000 1.130 243 F CB 0.742 39.747 39.000 0.008 0.000 1.129 243 F HN -0.197 nan 8.300 nan 0.000 0.500 244 R N 3.771 124.394 120.500 0.206 0.000 2.698 244 R HA 0.522 4.868 4.340 0.010 0.000 0.275 244 R C -1.334 175.112 176.300 0.243 0.000 1.001 244 R CA -0.843 55.388 56.100 0.219 0.000 0.896 244 R CB 2.299 32.741 30.300 0.237 0.000 1.218 244 R HN 0.624 nan 8.270 nan 0.000 0.462 245 I N 1.874 122.576 120.570 0.220 0.000 2.330 245 I HA 0.175 4.351 4.170 0.010 0.000 0.289 245 I C 0.458 176.785 176.117 0.350 0.000 1.001 245 I CA -0.448 60.976 61.300 0.207 0.000 1.193 245 I CB 1.274 39.336 38.000 0.103 0.000 1.345 245 I HN 0.526 nan 8.210 nan 0.000 0.461 246 W N 3.476 124.818 121.300 0.070 0.000 2.402 246 W HA -0.066 4.600 4.660 0.010 0.000 0.286 246 W C 0.978 177.610 176.519 0.188 0.000 1.221 246 W CA 0.038 57.493 57.345 0.184 0.000 1.257 246 W CB -0.853 28.716 29.460 0.183 0.000 1.120 246 W HN 0.408 nan 8.180 nan 0.000 0.551 247 N N 0.066 118.937 118.700 0.285 0.000 2.416 247 N HA -0.001 4.745 4.740 0.010 0.000 0.246 247 N C 1.330 176.907 175.510 0.112 0.000 1.260 247 N CA 0.921 54.058 53.050 0.146 0.000 0.897 247 N CB 0.641 39.148 38.487 0.034 0.000 1.110 247 N HN -0.092 nan 8.380 nan 0.000 0.439 248 S N 0.340 116.093 115.700 0.088 0.000 2.446 248 S HA 0.009 4.485 4.470 0.010 0.000 0.225 248 S C 0.333 174.929 174.600 -0.007 0.000 1.016 248 S CA 0.540 58.776 58.200 0.060 0.000 0.943 248 S CB 0.119 63.372 63.200 0.089 0.000 0.786 248 S HN 0.642 nan 8.310 nan 0.000 0.508 249 Q N -0.714 119.065 119.800 -0.035 0.000 2.416 249 Q HA 0.503 4.849 4.340 0.010 0.000 0.281 249 Q C 0.140 176.056 176.000 -0.141 0.000 1.067 249 Q CA -0.547 55.194 55.803 -0.102 0.000 0.809 249 Q CB 2.003 30.703 28.738 -0.063 0.000 1.418 249 Q HN 0.117 nan 8.270 nan 0.000 0.411 250 L N 0.173 121.289 121.223 -0.178 0.000 2.131 250 L HA -0.001 4.345 4.340 0.010 0.000 0.210 250 L C 0.379 177.111 176.870 -0.230 0.000 1.092 250 L CA 0.897 55.635 54.840 -0.169 0.000 0.759 250 L CB 0.107 42.063 42.059 -0.173 0.000 0.903 250 L HN 0.267 nan 8.230 nan 0.000 0.435 251 V N 0.680 120.371 119.914 -0.372 0.000 2.444 251 V HA 0.478 4.605 4.120 0.010 0.000 0.294 251 V C -0.218 175.327 176.094 -0.916 0.000 1.022 251 V CA -0.650 61.262 62.300 -0.647 0.000 0.850 251 V CB 1.663 32.976 31.823 -0.850 0.000 0.992 251 V HN 0.205 nan 8.190 nan 0.000 0.426 252 R N 2.727 122.819 120.500 -0.679 0.000 2.680 252 R HA 0.511 4.858 4.340 0.010 0.000 0.269 252 R C -1.920 174.179 176.300 -0.335 0.000 1.026 252 R CA -0.904 54.919 56.100 -0.461 0.000 0.889 252 R CB 2.454 32.660 30.300 -0.156 0.000 1.241 252 R HN 0.543 nan 8.270 nan 0.000 0.463 253 Y N 0.424 120.724 120.300 0.001 0.000 2.310 253 Y HA 0.444 5.001 4.550 0.011 0.000 0.326 253 Y C 0.863 176.740 175.900 -0.039 0.000 1.151 253 Y CA -0.609 57.507 58.100 0.027 0.000 1.195 253 Y CB 1.288 39.836 38.460 0.147 0.000 1.210 253 Y HN 0.701 nan 8.280 nan 0.000 0.483 254 A N 1.598 124.465 122.820 0.077 0.000 2.406 254 A HA 0.580 4.906 4.320 0.010 0.000 0.243 254 A C 0.529 177.886 177.584 -0.379 0.000 1.082 254 A CA 0.289 52.203 52.037 -0.205 0.000 0.786 254 A CB -0.218 18.609 19.000 -0.289 0.000 1.029 254 A HN 0.935 nan 8.150 nan 0.000 0.495 255 G N 0.097 108.626 108.800 -0.451 0.000 2.702 255 G HA2 0.553 4.519 3.960 0.010 0.000 0.295 255 G HA3 0.553 4.519 3.960 0.010 0.000 0.295 255 G C -1.202 173.492 174.900 -0.343 0.000 1.446 255 G CA -0.270 44.623 45.100 -0.346 0.000 0.983 255 G HN 0.549 nan 8.290 nan 0.000 0.520 256 Y N 1.637 121.945 120.300 0.013 0.000 2.342 256 Y HA 0.484 5.040 4.550 0.010 0.000 0.338 256 Y C 0.791 176.688 175.900 -0.006 0.000 0.965 256 Y CA -1.159 56.949 58.100 0.014 0.000 1.159 256 Y CB 1.621 40.087 38.460 0.010 0.000 1.157 256 Y HN 0.486 nan 8.280 nan 0.000 0.486 257 R N 2.936 123.516 120.500 0.134 0.000 2.489 257 R HA 0.101 4.447 4.340 0.010 0.000 0.287 257 R C -0.357 175.982 176.300 0.066 0.000 1.053 257 R CA 0.049 56.192 56.100 0.072 0.000 1.036 257 R CB 0.299 30.629 30.300 0.050 0.000 0.966 257 R HN 0.554 nan 8.270 nan 0.000 0.432 258 Q N 2.580 122.406 119.800 0.042 0.000 2.180 258 Q HA 0.103 4.449 4.340 0.010 0.000 0.241 258 Q C 0.714 176.722 176.000 0.013 0.000 0.970 258 Q CA -0.558 55.261 55.803 0.025 0.000 0.919 258 Q CB 1.040 29.789 28.738 0.018 0.000 1.222 258 Q HN 0.575 nan 8.270 nan 0.000 0.482 259 Q N 0.779 120.582 119.800 0.004 0.000 2.061 259 Q HA -0.198 4.148 4.340 0.010 0.000 0.204 259 Q C 1.045 177.047 176.000 0.002 0.000 0.984 259 Q CA 2.142 57.945 55.803 -0.000 0.000 0.846 259 Q CB -0.337 28.397 28.738 -0.007 0.000 0.902 259 Q HN 0.721 nan 8.270 nan 0.000 0.421 260 D N -1.556 118.845 120.400 0.002 0.000 2.378 260 D HA 0.070 4.717 4.640 0.010 0.000 0.227 260 D C 0.956 177.259 176.300 0.006 0.000 1.012 260 D CA 0.828 54.830 54.000 0.003 0.000 0.905 260 D CB -0.222 40.579 40.800 0.002 0.000 0.895 260 D HN 0.334 nan 8.370 nan 0.000 0.532 261 G N -0.437 108.368 108.800 0.009 0.000 2.175 261 G HA2 -0.298 3.668 3.960 0.010 0.000 0.244 261 G HA3 -0.298 3.668 3.960 0.010 0.000 0.244 261 G C 0.563 175.471 174.900 0.012 0.000 0.982 261 G CA 0.392 45.498 45.100 0.011 0.000 0.641 261 G HN 0.800 nan 8.290 nan 0.000 0.527 262 S N -1.119 114.588 115.700 0.011 0.000 2.652 262 S HA 0.789 5.265 4.470 0.010 0.000 0.267 262 S C 0.033 174.638 174.600 0.009 0.000 1.201 262 S CA -0.057 58.148 58.200 0.008 0.000 0.996 262 S CB 2.308 65.512 63.200 0.006 0.000 1.054 262 S HN 1.099 nan 8.310 nan 0.000 0.561 263 V N 0.765 120.676 119.914 -0.005 0.000 2.638 263 V HA 0.543 4.669 4.120 0.010 0.000 0.306 263 V C -0.219 175.859 176.094 -0.026 0.000 1.052 263 V CA -0.773 61.520 62.300 -0.012 0.000 0.885 263 V CB 1.681 33.475 31.823 -0.048 0.000 0.999 263 V HN 0.914 nan 8.190 nan 0.000 0.424 264 R N 2.754 123.270 120.500 0.026 0.000 2.255 264 R HA 0.684 5.031 4.340 0.010 0.000 0.326 264 R C 0.482 176.772 176.300 -0.017 0.000 0.986 264 R CA 0.873 56.992 56.100 0.031 0.000 0.847 264 R CB 1.081 31.452 30.300 0.118 0.000 1.111 264 R HN 1.202 nan 8.270 nan 0.000 0.452 265 G N 2.907 111.603 108.800 -0.173 0.000 2.418 265 G HA2 -0.233 3.734 3.960 0.010 0.000 0.206 265 G HA3 -0.233 3.734 3.960 0.010 0.000 0.206 265 G C -1.388 173.153 174.900 -0.600 0.000 1.202 265 G CA -0.262 44.664 45.100 -0.289 0.000 1.061 265 G HN 0.607 nan 8.290 nan 0.000 0.563 266 D N 1.525 121.686 120.400 -0.398 0.000 2.380 266 D HA 0.548 5.194 4.640 0.010 0.000 0.230 266 D C -1.018 175.164 176.300 -0.196 0.000 1.154 266 D CA -1.938 51.837 54.000 -0.374 0.000 0.859 266 D CB 1.462 42.328 40.800 0.111 0.000 1.045 266 D HN -0.019 nan 8.370 nan 0.000 0.495 267 P HA -0.115 nan 4.420 nan 0.000 0.218 267 P C 0.845 178.139 177.300 -0.011 0.000 1.146 267 P CA 0.998 64.047 63.100 -0.085 0.000 0.813 267 P CB 0.288 31.950 31.700 -0.064 0.000 0.778 268 A N -0.749 122.082 122.820 0.018 0.000 2.119 268 A HA -0.094 4.232 4.320 0.010 0.000 0.217 268 A C 1.485 179.110 177.584 0.068 0.000 1.153 268 A CA 1.228 53.309 52.037 0.072 0.000 0.692 268 A CB -0.758 18.308 19.000 0.109 0.000 0.799 268 A HN 0.155 nan 8.150 nan 0.000 0.458 269 N N -0.430 118.291 118.700 0.035 0.000 2.275 269 N HA 0.154 4.900 4.740 0.010 0.000 0.236 269 N C 0.960 176.454 175.510 -0.027 0.000 1.154 269 N CA 0.093 53.152 53.050 0.016 0.000 0.866 269 N CB 0.771 39.267 38.487 0.016 0.000 1.093 269 N HN 0.173 nan 8.380 nan 0.000 0.515 270 V N 0.914 120.816 119.914 -0.020 0.000 2.343 270 V HA -0.227 3.899 4.120 0.010 0.000 0.247 270 V C 2.456 178.535 176.094 -0.025 0.000 1.051 270 V CA 1.817 64.101 62.300 -0.026 0.000 1.036 270 V CB -0.226 31.594 31.823 -0.005 0.000 0.654 270 V HN 0.389 nan 8.190 nan 0.000 0.451 271 E N -0.087 120.099 120.200 -0.024 0.000 2.051 271 E HA -0.262 4.094 4.350 0.010 0.000 0.192 271 E C 2.140 178.630 176.600 -0.185 0.000 0.991 271 E CA 1.796 58.146 56.400 -0.084 0.000 0.799 271 E CB -0.208 29.471 29.700 -0.035 0.000 0.748 271 E HN 0.491 nan 8.360 nan 0.000 0.449 272 I N 0.818 121.297 120.570 -0.152 0.000 2.315 272 I HA -0.207 3.969 4.170 0.010 0.000 0.248 272 I C 2.037 178.092 176.117 -0.103 0.000 1.117 272 I CA 1.572 62.771 61.300 -0.169 0.000 1.404 272 I CB -0.408 37.555 38.000 -0.061 0.000 1.071 272 I HN 0.109 nan 8.210 nan 0.000 0.419 273 T N 0.565 115.081 114.554 -0.064 0.000 2.684 273 T HA -0.193 4.163 4.350 0.010 0.000 0.267 273 T C 1.722 176.478 174.700 0.093 0.000 1.036 273 T CA 1.931 64.035 62.100 0.006 0.000 1.148 273 T CB -0.324 68.532 68.868 -0.020 0.000 0.863 273 T HN 0.495 nan 8.240 nan 0.000 0.436 274 E N 0.783 121.006 120.200 0.039 0.000 2.110 274 E HA -0.045 4.312 4.350 0.010 0.000 0.193 274 E C 2.225 178.847 176.600 0.037 0.000 0.988 274 E CA 0.769 57.199 56.400 0.049 0.000 0.804 274 E CB -0.304 29.399 29.700 0.005 0.000 0.745 274 E HN 0.429 nan 8.360 nan 0.000 0.458 275 L N 0.302 121.514 121.223 -0.017 0.000 2.093 275 L HA -0.185 4.162 4.340 0.010 0.000 0.208 275 L C 2.542 179.511 176.870 0.164 0.000 1.085 275 L CA 0.618 55.489 54.840 0.051 0.000 0.755 275 L CB -0.347 41.687 42.059 -0.042 0.000 0.904 275 L HN 0.297 nan 8.230 nan 0.000 0.435 276 C N -0.055 119.301 119.300 0.092 0.000 2.446 276 C HA -0.124 4.343 4.460 0.010 0.000 0.277 276 C C 2.726 177.881 174.990 0.274 0.000 1.275 276 C CA 0.448 59.530 59.018 0.108 0.000 1.727 276 C CB -0.566 27.137 27.740 -0.062 0.000 2.010 276 C HN 0.423 nan 8.230 nan 0.000 0.486 277 I N 0.452 121.199 120.570 0.295 0.000 2.252 277 I HA -0.246 3.931 4.170 0.010 0.000 0.245 277 I C 2.595 178.772 176.117 0.101 0.000 1.102 277 I CA 1.489 62.928 61.300 0.233 0.000 1.385 277 I CB -0.578 37.530 38.000 0.180 0.000 1.064 277 I HN 0.458 nan 8.210 nan 0.000 0.414 278 Q N -0.286 119.543 119.800 0.048 0.000 2.291 278 Q HA -0.150 4.196 4.340 0.010 0.000 0.205 278 Q C 1.218 177.102 176.000 -0.193 0.000 0.970 278 Q CA 0.877 56.633 55.803 -0.079 0.000 0.876 278 Q CB -0.015 28.647 28.738 -0.125 0.000 0.935 278 Q HN 0.606 nan 8.270 nan 0.000 0.455 279 H N -1.467 117.593 119.070 -0.016 0.000 2.519 279 H HA 0.195 4.758 4.556 0.011 0.000 0.289 279 H C 0.886 176.189 175.328 -0.041 0.000 1.040 279 H CA 0.730 56.741 56.048 -0.061 0.000 1.165 279 H CB 0.970 30.651 29.762 -0.134 0.000 1.462 279 H HN 0.450 nan 8.280 nan 0.000 0.555 280 G N 0.686 109.526 108.800 0.067 0.000 2.179 280 G HA2 -0.236 3.730 3.960 0.010 0.000 0.220 280 G HA3 -0.236 3.730 3.960 0.010 0.000 0.220 280 G C -0.107 174.862 174.900 0.116 0.000 0.990 280 G CA -0.097 45.034 45.100 0.051 0.000 0.646 280 G HN 0.374 nan 8.290 nan 0.000 0.517 281 W N 2.743 124.024 121.300 -0.032 0.000 2.266 281 W HA 0.635 5.302 4.660 0.011 0.000 0.317 281 W C 0.256 176.770 176.519 -0.009 0.000 1.310 281 W CA 0.276 57.606 57.345 -0.025 0.000 1.207 281 W CB 0.814 30.268 29.460 -0.009 0.000 1.199 281 W HN 0.037 nan 8.180 nan 0.000 0.544 282 T N 9.761 123.990 114.554 -0.540 0.000 2.747 282 T HA 0.187 4.543 4.350 0.010 0.000 0.301 282 T C -2.019 171.945 174.700 -1.226 0.000 0.952 282 T CA -0.912 60.824 62.100 -0.606 0.000 0.983 282 T CB 0.383 69.034 68.868 -0.361 0.000 0.930 282 T HN 0.251 nan 8.240 nan 0.000 0.494 283 P HA 0.260 nan 4.420 nan 0.000 0.272 283 P C 0.441 177.334 177.300 -0.679 0.000 1.230 283 P CA -0.240 62.148 63.100 -1.188 0.000 0.788 283 P CB 0.829 32.257 31.700 -0.453 0.000 0.949 284 G N 0.597 109.164 108.800 -0.389 0.000 2.606 284 G HA2 0.316 4.283 3.960 0.010 0.000 0.262 284 G HA3 0.316 4.283 3.960 0.010 0.000 0.262 284 G C 0.068 174.715 174.900 -0.421 0.000 1.394 284 G CA -0.673 44.309 45.100 -0.197 0.000 1.044 284 G HN 0.773 nan 8.290 nan 0.000 0.553 285 N N -1.748 116.809 118.700 -0.239 0.000 2.390 285 N HA 0.301 5.047 4.740 0.010 0.000 0.259 285 N C 0.422 175.906 175.510 -0.044 0.000 1.395 285 N CA -0.359 52.502 53.050 -0.316 0.000 0.852 285 N CB 0.928 39.271 38.487 -0.241 0.000 1.371 285 N HN 0.661 nan 8.380 nan 0.000 0.491 286 G N 0.291 109.169 108.800 0.130 0.000 2.552 286 G HA2 0.232 4.198 3.960 0.010 0.000 0.318 286 G HA3 0.232 4.198 3.960 0.010 0.000 0.318 286 G C 0.126 175.116 174.900 0.149 0.000 1.240 286 G CA -0.781 44.405 45.100 0.143 0.000 1.002 286 G HN 0.180 nan 8.290 nan 0.000 0.493 287 R N -1.309 119.179 120.500 -0.019 0.000 2.246 287 R HA 0.194 4.540 4.340 0.010 0.000 0.199 287 R C -0.054 175.813 176.300 -0.720 0.000 0.984 287 R CA 0.492 56.397 56.100 -0.325 0.000 1.015 287 R CB -0.011 30.017 30.300 -0.454 0.000 0.930 287 R HN 0.393 nan 8.270 nan 0.000 0.475 288 F N 0.769 120.661 119.950 -0.098 0.000 2.623 288 F HA 0.292 4.826 4.527 0.010 0.000 0.361 288 F C -0.977 174.741 175.800 -0.136 0.000 1.469 288 F CA -1.107 56.558 58.000 -0.559 0.000 1.126 288 F CB 0.790 39.295 39.000 -0.825 0.000 1.221 288 F HN -0.246 nan 8.300 nan 0.000 0.536 289 D N 1.675 122.227 120.400 0.252 0.000 2.295 289 D HA 0.197 4.843 4.640 0.010 0.000 0.248 289 D C 0.215 176.775 176.300 0.434 0.000 1.154 289 D CA 0.097 54.324 54.000 0.378 0.000 0.857 289 D CB 2.270 43.349 40.800 0.465 0.000 1.117 289 D HN -0.055 nan 8.370 nan 0.000 0.468 290 V N 3.732 123.868 119.914 0.369 0.000 2.529 290 V HA 0.004 4.130 4.120 0.010 0.000 0.292 290 V C 1.002 177.111 176.094 0.025 0.000 1.028 290 V CA -0.262 62.139 62.300 0.167 0.000 1.074 290 V CB 0.257 32.131 31.823 0.085 0.000 0.958 290 V HN 0.339 nan 8.190 nan 0.000 0.481 291 L N 8.161 129.296 121.223 -0.148 0.000 2.436 291 L HA 0.362 4.708 4.340 0.010 0.000 0.265 291 L C -1.673 174.942 176.870 -0.425 0.000 1.168 291 L CA -1.311 53.282 54.840 -0.411 0.000 0.815 291 L CB 0.912 42.758 42.059 -0.354 0.000 1.109 291 L HN 0.498 nan 8.230 nan 0.000 0.462 292 P HA 0.275 nan 4.420 nan 0.000 0.280 292 P C -1.177 175.947 177.300 -0.294 0.000 1.272 292 P CA -0.572 62.261 63.100 -0.445 0.000 0.819 292 P CB 1.100 32.406 31.700 -0.657 0.000 1.122 293 L N 0.615 121.754 121.223 -0.140 0.000 2.325 293 L HA 0.427 4.773 4.340 0.010 0.000 0.279 293 L C 0.413 177.240 176.870 -0.072 0.000 1.054 293 L CA -0.802 54.003 54.840 -0.058 0.000 0.804 293 L CB 0.659 42.755 42.059 0.061 0.000 1.200 293 L HN 0.203 nan 8.230 nan 0.000 0.436 294 L N 4.759 125.923 121.223 -0.097 0.000 2.295 294 L HA 0.483 4.829 4.340 0.010 0.000 0.281 294 L C -0.760 175.990 176.870 -0.200 0.000 1.018 294 L CA -0.288 54.400 54.840 -0.253 0.000 0.841 294 L CB 1.165 42.985 42.059 -0.398 0.000 1.218 294 L HN 0.450 nan 8.230 nan 0.000 0.424 295 L N 3.956 125.111 121.223 -0.113 0.000 2.317 295 L HA 0.515 4.862 4.340 0.010 0.000 0.281 295 L C -0.259 176.534 176.870 -0.127 0.000 1.024 295 L CA -0.418 54.385 54.840 -0.062 0.000 0.810 295 L CB 1.873 43.926 42.059 -0.009 0.000 1.240 295 L HN 0.561 nan 8.230 nan 0.000 0.427 296 Q N 2.624 122.380 119.800 -0.074 0.000 2.325 296 Q HA 0.681 5.027 4.340 0.010 0.000 0.270 296 Q C -1.224 174.710 176.000 -0.111 0.000 1.020 296 Q CA -0.565 55.199 55.803 -0.064 0.000 0.785 296 Q CB 2.202 31.015 28.738 0.126 0.000 1.259 296 Q HN 0.799 nan 8.270 nan 0.000 0.452 297 A N 4.959 127.659 122.820 -0.201 0.000 2.282 297 A HA 0.687 5.013 4.320 0.010 0.000 0.319 297 A C -2.459 174.849 177.584 -0.459 0.000 1.121 297 A CA -1.739 50.014 52.037 -0.473 0.000 0.836 297 A CB 0.336 19.169 19.000 -0.279 0.000 1.146 297 A HN 0.623 nan 8.150 nan 0.000 0.494 298 P HA 0.037 nan 4.420 nan 0.000 0.260 298 P C -0.713 176.484 177.300 -0.172 0.000 1.172 298 P CA 0.895 63.781 63.100 -0.356 0.000 0.760 298 P CB 0.109 31.606 31.700 -0.338 0.000 0.773 299 D N 0.576 120.920 120.400 -0.092 0.000 2.837 299 D HA -0.188 4.458 4.640 0.010 0.000 0.230 299 D C -0.190 176.091 176.300 -0.032 0.000 1.152 299 D CA 1.312 55.288 54.000 -0.039 0.000 0.736 299 D CB -0.781 40.001 40.800 -0.031 0.000 1.084 299 D HN 0.570 nan 8.370 nan 0.000 0.429 300 E N -0.835 119.340 120.200 -0.041 0.000 2.343 300 E HA 0.664 5.020 4.350 0.010 0.000 0.270 300 E C -0.222 176.365 176.600 -0.022 0.000 0.895 300 E CA -0.892 55.487 56.400 -0.034 0.000 0.767 300 E CB 1.751 31.416 29.700 -0.059 0.000 1.248 300 E HN 0.125 nan 8.360 nan 0.000 0.440 301 A N 2.671 125.478 122.820 -0.022 0.000 2.445 301 A HA 0.316 4.642 4.320 0.010 0.000 0.242 301 A C -2.045 175.438 177.584 -0.169 0.000 1.075 301 A CA -0.900 51.116 52.037 -0.036 0.000 0.777 301 A CB -0.417 18.584 19.000 0.001 0.000 1.013 301 A HN 0.320 nan 8.150 nan 0.000 0.493 302 P HA 0.181 nan 4.420 nan 0.000 0.271 302 P C -0.641 176.373 177.300 -0.477 0.000 1.218 302 P CA 0.127 62.861 63.100 -0.610 0.000 0.780 302 P CB 0.748 31.587 31.700 -1.434 0.000 0.901 303 E N 0.682 120.692 120.200 -0.317 0.000 2.207 303 E HA 0.422 4.778 4.350 0.010 0.000 0.270 303 E C -0.764 175.582 176.600 -0.423 0.000 0.927 303 E CA -1.072 55.136 56.400 -0.319 0.000 0.799 303 E CB 1.475 31.063 29.700 -0.187 0.000 1.172 303 E HN 0.299 nan 8.360 nan 0.000 0.404 304 L N 3.333 124.201 121.223 -0.591 0.000 2.292 304 L HA 0.445 4.792 4.340 0.010 0.000 0.284 304 L C -1.615 174.729 176.870 -0.878 0.000 1.065 304 L CA 0.126 54.651 54.840 -0.527 0.000 0.806 304 L CB 0.174 42.042 42.059 -0.318 0.000 1.175 304 L HN 0.394 nan 8.230 nan 0.000 0.431 305 F N 4.232 123.953 119.950 -0.380 0.000 2.539 305 F HA 0.477 5.011 4.527 0.012 0.000 0.318 305 F C -0.332 175.208 175.800 -0.433 0.000 1.135 305 F CA -0.887 56.752 58.000 -0.602 0.000 0.915 305 F CB 1.858 40.149 39.000 -1.181 0.000 1.176 305 F HN 0.027 nan 8.300 nan 0.000 0.440 306 V N 4.748 124.565 119.914 -0.162 0.000 2.432 306 V HA 0.269 4.395 4.120 0.010 0.000 0.275 306 V C 0.201 176.378 176.094 0.138 0.000 1.043 306 V CA -0.705 61.590 62.300 -0.008 0.000 0.925 306 V CB 1.296 33.157 31.823 0.063 0.000 0.985 306 V HN 0.548 nan 8.190 nan 0.000 0.466 307 L N 7.597 128.927 121.223 0.177 0.000 2.410 307 L HA 0.264 4.611 4.340 0.010 0.000 0.273 307 L C -2.073 174.906 176.870 0.182 0.000 1.152 307 L CA -1.403 53.590 54.840 0.254 0.000 0.855 307 L CB 0.566 42.708 42.059 0.139 0.000 1.129 307 L HN 0.444 nan 8.230 nan 0.000 0.463 308 P HA 0.060 nan 4.420 nan 0.000 0.267 308 P C -2.018 175.336 177.300 0.089 0.000 1.209 308 P CA -0.914 62.262 63.100 0.126 0.000 0.763 308 P CB 0.421 32.184 31.700 0.105 0.000 0.816 309 P HA -0.242 nan 4.420 nan 0.000 0.217 309 P C 1.400 178.733 177.300 0.055 0.000 1.151 309 P CA 1.375 64.519 63.100 0.074 0.000 0.849 309 P CB -0.175 31.571 31.700 0.077 0.000 0.787 310 E N 0.003 120.231 120.200 0.048 0.000 2.265 310 E HA -0.153 4.203 4.350 0.010 0.000 0.196 310 E C 1.696 178.312 176.600 0.027 0.000 0.996 310 E CA 1.119 57.539 56.400 0.033 0.000 0.832 310 E CB -1.118 28.599 29.700 0.028 0.000 0.756 310 E HN 0.329 nan 8.360 nan 0.000 0.491 311 L N 1.025 122.266 121.223 0.029 0.000 2.446 311 L HA 0.104 4.450 4.340 0.010 0.000 0.219 311 L C 0.693 177.578 176.870 0.024 0.000 1.116 311 L CA 0.037 54.888 54.840 0.019 0.000 0.844 311 L CB 0.427 42.490 42.059 0.006 0.000 0.970 311 L HN -0.104 nan 8.230 nan 0.000 0.457 312 V N 2.270 122.202 119.914 0.030 0.000 2.320 312 V HA 0.139 4.265 4.120 0.010 0.000 0.265 312 V C 0.055 176.175 176.094 0.044 0.000 1.048 312 V CA -0.497 61.820 62.300 0.028 0.000 0.865 312 V CB 1.230 33.063 31.823 0.018 0.000 1.043 312 V HN 0.051 nan 8.190 nan 0.000 0.474 313 L N 5.995 127.249 121.223 0.051 0.000 2.360 313 L HA 0.422 4.768 4.340 0.010 0.000 0.276 313 L C 0.205 177.107 176.870 0.055 0.000 1.121 313 L CA 0.801 55.665 54.840 0.040 0.000 0.845 313 L CB 0.351 42.431 42.059 0.034 0.000 1.143 313 L HN 0.661 nan 8.230 nan 0.000 0.452 314 E N 3.283 123.494 120.200 0.018 0.000 2.299 314 E HA 0.607 4.963 4.350 0.010 0.000 0.265 314 E C -1.452 175.085 176.600 -0.104 0.000 0.911 314 E CA -1.046 55.360 56.400 0.011 0.000 0.789 314 E CB 2.476 32.216 29.700 0.066 0.000 1.246 314 E HN 0.348 nan 8.360 nan 0.000 0.427 315 V N 2.750 122.562 119.914 -0.170 0.000 2.376 315 V HA 0.299 4.426 4.120 0.010 0.000 0.287 315 V C -2.446 173.562 176.094 -0.143 0.000 1.015 315 V CA -1.979 60.157 62.300 -0.274 0.000 0.834 315 V CB 1.309 32.706 31.823 -0.710 0.000 1.001 315 V HN 0.519 nan 8.190 nan 0.000 0.428 316 P HA 0.304 nan 4.420 nan 0.000 0.275 316 P C -0.699 176.595 177.300 -0.011 0.000 1.227 316 P CA -0.136 62.925 63.100 -0.065 0.000 0.781 316 P CB 0.618 32.291 31.700 -0.044 0.000 0.906 317 L N 3.318 124.573 121.223 0.053 0.000 2.289 317 L HA 0.491 4.837 4.340 0.010 0.000 0.285 317 L C 0.970 178.002 176.870 0.270 0.000 1.049 317 L CA -0.252 54.688 54.840 0.168 0.000 0.804 317 L CB 0.645 42.872 42.059 0.280 0.000 1.195 317 L HN 0.483 nan 8.230 nan 0.000 0.428 318 E N 1.965 122.289 120.200 0.206 0.000 2.416 318 E HA 0.429 4.785 4.350 0.010 0.000 0.273 318 E C -1.404 175.233 176.600 0.062 0.000 0.935 318 E CA -0.943 55.595 56.400 0.229 0.000 0.784 318 E CB 2.399 32.202 29.700 0.172 0.000 1.301 318 E HN 0.483 nan 8.360 nan 0.000 0.454 319 H N 1.344 120.306 119.070 -0.180 0.000 2.492 319 H HA 0.252 4.814 4.556 0.011 0.000 0.345 319 H C -1.821 173.244 175.328 -0.438 0.000 1.136 319 H CA -2.309 53.478 56.048 -0.436 0.000 1.202 319 H CB 2.135 31.516 29.762 -0.635 0.000 1.524 319 H HN 0.424 nan 8.280 nan 0.000 0.506 320 P HA -0.103 nan 4.420 nan 0.000 0.220 320 P C 0.878 178.024 177.300 -0.256 0.000 1.148 320 P CA 1.564 64.194 63.100 -0.782 0.000 0.803 320 P CB 0.468 31.623 31.700 -0.908 0.000 0.782 321 T N -4.863 109.705 114.554 0.024 0.000 2.966 321 T HA 0.213 4.569 4.350 0.010 0.000 0.254 321 T C 0.759 175.418 174.700 -0.068 0.000 0.961 321 T CA -0.208 61.897 62.100 0.008 0.000 0.915 321 T CB -0.525 68.354 68.868 0.019 0.000 1.186 321 T HN -0.062 nan 8.240 nan 0.000 0.505 322 L N 2.704 123.816 121.223 -0.184 0.000 2.328 322 L HA 0.424 4.770 4.340 0.010 0.000 0.280 322 L C 1.180 177.714 176.870 -0.559 0.000 1.111 322 L CA -0.378 54.075 54.840 -0.644 0.000 0.909 322 L CB 0.555 41.846 42.059 -1.281 0.000 1.277 322 L HN 0.234 nan 8.230 nan 0.000 0.433 323 E N 2.904 122.933 120.200 -0.285 0.000 2.209 323 E HA -0.208 4.149 4.350 0.010 0.000 0.196 323 E C 1.487 178.071 176.600 -0.026 0.000 0.993 323 E CA 1.472 57.813 56.400 -0.098 0.000 0.819 323 E CB 0.049 29.754 29.700 0.009 0.000 0.745 323 E HN 0.807 nan 8.360 nan 0.000 0.477 324 W N -0.301 121.054 121.300 0.091 0.000 2.800 324 W HA 0.027 4.693 4.660 0.011 0.000 0.249 324 W C 1.351 177.931 176.519 0.103 0.000 1.294 324 W CA -0.313 57.076 57.345 0.074 0.000 1.402 324 W CB -0.756 28.725 29.460 0.035 0.000 1.126 324 W HN -0.051 nan 8.180 nan 0.000 0.652 325 F N 3.031 122.799 119.950 -0.303 0.000 2.161 325 F HA -0.120 4.413 4.527 0.010 0.000 0.300 325 F C 2.675 178.520 175.800 0.075 0.000 1.089 325 F CA 2.872 60.792 58.000 -0.134 0.000 1.282 325 F CB -0.471 38.320 39.000 -0.347 0.000 1.010 325 F HN -0.077 nan 8.300 nan 0.000 0.485 326 A N 0.154 123.131 122.820 0.262 0.000 1.978 326 A HA -0.148 4.178 4.320 0.010 0.000 0.220 326 A C 2.303 179.958 177.584 0.119 0.000 1.170 326 A CA 1.600 53.751 52.037 0.190 0.000 0.636 326 A CB -1.441 17.644 19.000 0.141 0.000 0.810 326 A HN 0.451 nan 8.150 nan 0.000 0.448 327 A N -0.965 121.936 122.820 0.134 0.000 2.121 327 A HA 0.080 4.406 4.320 0.010 0.000 0.218 327 A C 1.721 179.345 177.584 0.067 0.000 1.154 327 A CA 1.237 53.338 52.037 0.107 0.000 0.679 327 A CB -0.365 18.719 19.000 0.141 0.000 0.795 327 A HN 0.370 nan 8.150 nan 0.000 0.458 328 L N -0.890 120.346 121.223 0.022 0.000 2.362 328 L HA 0.073 4.419 4.340 0.010 0.000 0.219 328 L C 1.922 178.805 176.870 0.023 0.000 1.134 328 L CA 1.180 56.004 54.840 -0.027 0.000 0.807 328 L CB -1.504 40.434 42.059 -0.202 0.000 0.927 328 L HN 0.654 nan 8.230 nan 0.000 0.447 329 G N -0.422 108.396 108.800 0.029 0.000 2.198 329 G HA2 -0.296 3.671 3.960 0.010 0.000 0.260 329 G HA3 -0.296 3.671 3.960 0.010 0.000 0.260 329 G C 0.424 175.323 174.900 -0.003 0.000 1.025 329 G CA 0.400 45.525 45.100 0.041 0.000 0.769 329 G HN 0.338 nan 8.290 nan 0.000 0.507 330 L N -0.366 120.832 121.223 -0.042 0.000 2.453 330 L HA 0.765 5.111 4.340 0.010 0.000 0.261 330 L C 1.129 177.776 176.870 -0.372 0.000 1.179 330 L CA -0.483 54.249 54.840 -0.181 0.000 0.813 330 L CB 0.831 42.900 42.059 0.017 0.000 1.110 330 L HN 0.574 nan 8.230 nan 0.000 0.466 331 R N 1.100 121.158 120.500 -0.737 0.000 2.712 331 R HA 0.471 4.817 4.340 0.010 0.000 0.272 331 R C -2.154 174.062 176.300 -0.142 0.000 1.032 331 R CA -1.009 54.841 56.100 -0.415 0.000 0.874 331 R CB 1.649 31.664 30.300 -0.475 0.000 1.256 331 R HN 0.659 nan 8.270 nan 0.000 0.468 332 W N 1.651 122.889 121.300 -0.103 0.000 3.075 332 W HA 0.397 5.062 4.660 0.010 0.000 0.334 332 W C -1.234 175.346 176.519 0.102 0.000 1.243 332 W CA -1.013 56.364 57.345 0.052 0.000 1.170 332 W CB 2.097 31.515 29.460 -0.070 0.000 1.452 332 W HN 0.682 nan 8.180 nan 0.000 0.572 333 Y N 0.788 120.996 120.300 -0.153 0.000 2.307 333 Y HA 0.585 5.141 4.550 0.010 0.000 0.324 333 Y C 0.782 176.908 175.900 0.377 0.000 1.238 333 Y CA -0.121 57.983 58.100 0.006 0.000 1.280 333 Y CB 0.324 38.650 38.460 -0.223 0.000 1.248 333 Y HN 0.356 nan 8.280 nan 0.000 0.508 334 A N 2.274 125.353 122.820 0.432 0.000 1.929 334 A HA 0.024 4.350 4.320 0.010 0.000 0.216 334 A C 0.584 178.525 177.584 0.595 0.000 1.176 334 A CA 0.531 52.875 52.037 0.512 0.000 0.628 334 A CB -0.363 18.778 19.000 0.236 0.000 0.816 334 A HN 0.687 nan 8.150 nan 0.000 0.444 335 L N 2.049 123.561 121.223 0.482 0.000 2.255 335 L HA 0.395 4.742 4.340 0.010 0.000 0.289 335 L C -2.510 174.508 176.870 0.247 0.000 1.046 335 L CA -2.220 52.808 54.840 0.312 0.000 0.816 335 L CB 1.459 43.632 42.059 0.189 0.000 1.197 335 L HN 0.006 nan 8.230 nan 0.000 0.427 336 P HA 0.315 nan 4.420 nan 0.000 0.292 336 P C -1.391 175.823 177.300 -0.143 0.000 1.326 336 P CA -0.379 62.577 63.100 -0.239 0.000 0.787 336 P CB 1.450 32.602 31.700 -0.914 0.000 0.903 337 A N 4.536 127.275 122.820 -0.136 0.000 2.815 337 A HA 0.359 4.685 4.320 0.010 0.000 0.318 337 A C -0.163 177.198 177.584 -0.372 0.000 1.186 337 A CA -0.618 51.271 52.037 -0.247 0.000 0.754 337 A CB 0.472 19.354 19.000 -0.197 0.000 1.151 337 A HN 0.294 nan 8.150 nan 0.000 0.452 338 V N 2.487 122.029 119.914 -0.621 0.000 2.540 338 V HA 0.135 4.261 4.120 0.010 0.000 0.297 338 V C 1.324 177.049 176.094 -0.616 0.000 1.024 338 V CA 1.489 63.392 62.300 -0.661 0.000 1.105 338 V CB 0.869 32.095 31.823 -0.996 0.000 0.938 338 V HN 1.069 nan 8.190 nan 0.000 0.482 339 S N 1.720 117.248 115.700 -0.287 0.000 2.780 339 S HA 0.076 4.552 4.470 0.010 0.000 0.248 339 S C 0.729 175.315 174.600 -0.024 0.000 1.036 339 S CA 0.056 58.167 58.200 -0.150 0.000 1.061 339 S CB -0.392 62.752 63.200 -0.093 0.000 1.037 339 S HN 0.930 nan 8.310 nan 0.000 0.584 340 N N 0.379 119.072 118.700 -0.011 0.000 2.200 340 N HA 0.319 5.065 4.740 0.010 0.000 0.224 340 N C 0.001 175.571 175.510 0.101 0.000 1.179 340 N CA -0.529 52.552 53.050 0.051 0.000 0.877 340 N CB 0.186 38.698 38.487 0.042 0.000 1.072 340 N HN 0.254 nan 8.380 nan 0.000 0.519 341 M N 1.375 121.058 119.600 0.138 0.000 2.409 341 M HA 0.325 4.811 4.480 0.010 0.000 0.329 341 M C -0.644 175.812 176.300 0.260 0.000 1.180 341 M CA -0.834 54.606 55.300 0.233 0.000 1.053 341 M CB 2.489 35.277 32.600 0.313 0.000 1.586 341 M HN 0.139 nan 8.290 nan 0.000 0.461 342 L N 3.152 124.511 121.223 0.226 0.000 2.289 342 L HA 0.484 4.830 4.340 0.010 0.000 0.285 342 L C -1.252 175.730 176.870 0.187 0.000 1.049 342 L CA -0.888 54.063 54.840 0.186 0.000 0.804 342 L CB 1.054 43.172 42.059 0.098 0.000 1.195 342 L HN 0.580 nan 8.230 nan 0.000 0.428 343 L N 5.453 126.778 121.223 0.171 0.000 2.257 343 L HA 0.426 4.772 4.340 0.010 0.000 0.290 343 L C -0.436 176.442 176.870 0.013 0.000 1.044 343 L CA 0.294 55.106 54.840 -0.046 0.000 0.810 343 L CB 1.024 43.041 42.059 -0.071 0.000 1.193 343 L HN 0.619 nan 8.230 nan 0.000 0.425 344 E N 6.656 126.786 120.200 -0.117 0.000 2.133 344 E HA 0.390 4.746 4.350 0.010 0.000 0.274 344 E C -1.561 174.954 176.600 -0.143 0.000 0.930 344 E CA -0.421 55.930 56.400 -0.082 0.000 0.770 344 E CB 1.079 30.729 29.700 -0.083 0.000 1.104 344 E HN 0.730 nan 8.360 nan 0.000 0.403 345 I N 2.667 123.159 120.570 -0.130 0.000 2.468 345 I HA 0.262 4.438 4.170 0.010 0.000 0.285 345 I C 0.805 176.708 176.117 -0.356 0.000 1.039 345 I CA -0.663 60.435 61.300 -0.337 0.000 1.074 345 I CB 2.008 39.744 38.000 -0.439 0.000 1.228 345 I HN 0.791 nan 8.210 nan 0.000 0.436 346 G N 4.220 112.854 108.800 -0.276 0.000 2.341 346 G HA2 -0.137 3.829 3.960 0.010 0.000 0.292 346 G HA3 -0.137 3.829 3.960 0.010 0.000 0.292 346 G C 1.037 176.015 174.900 0.130 0.000 1.021 346 G CA 0.815 45.947 45.100 0.052 0.000 0.905 346 G HN 1.550 nan 8.290 nan 0.000 0.508 347 G N -2.016 106.801 108.800 0.029 0.000 2.225 347 G HA2 -0.247 3.719 3.960 0.010 0.000 0.254 347 G HA3 -0.247 3.719 3.960 0.010 0.000 0.254 347 G C 0.526 175.381 174.900 -0.074 0.000 0.988 347 G CA 0.492 45.605 45.100 0.022 0.000 0.625 347 G HN 1.290 nan 8.290 nan 0.000 0.527 348 L N 0.814 121.936 121.223 -0.170 0.000 2.371 348 L HA 0.565 4.911 4.340 0.010 0.000 0.272 348 L C 0.305 176.959 176.870 -0.361 0.000 1.124 348 L CA -0.310 54.309 54.840 -0.368 0.000 0.816 348 L CB 1.053 42.786 42.059 -0.542 0.000 1.129 348 L HN 0.185 nan 8.230 nan 0.000 0.448 349 E N 2.784 122.700 120.200 -0.474 0.000 2.155 349 E HA 0.333 4.689 4.350 0.010 0.000 0.264 349 E C -1.456 174.861 176.600 -0.471 0.000 0.886 349 E CA -0.373 55.830 56.400 -0.328 0.000 0.752 349 E CB 1.457 31.052 29.700 -0.176 0.000 1.133 349 E HN 0.276 nan 8.360 nan 0.000 0.414 350 F N 2.147 122.055 119.950 -0.071 0.000 2.303 350 F HA 0.087 4.621 4.527 0.012 0.000 0.368 350 F C 1.612 177.436 175.800 0.040 0.000 1.105 350 F CA -0.452 57.532 58.000 -0.026 0.000 1.153 350 F CB 0.969 39.937 39.000 -0.054 0.000 1.362 350 F HN 0.430 nan 8.300 nan 0.000 0.511 351 S N 1.425 117.212 115.700 0.145 0.000 2.447 351 S HA 0.122 4.598 4.470 0.010 0.000 0.233 351 S C 0.859 175.579 174.600 0.200 0.000 1.006 351 S CA 0.399 58.686 58.200 0.145 0.000 0.957 351 S CB -0.001 63.264 63.200 0.108 0.000 0.773 351 S HN 0.498 nan 8.310 nan 0.000 0.507 352 A N 0.471 123.452 122.820 0.268 0.000 2.410 352 A HA 0.828 5.155 4.320 0.010 0.000 0.289 352 A C -0.177 177.645 177.584 0.397 0.000 1.200 352 A CA -0.190 52.034 52.037 0.311 0.000 0.751 352 A CB 0.944 20.115 19.000 0.285 0.000 1.161 352 A HN 0.981 nan 8.150 nan 0.000 0.459 353 A N 4.171 127.177 122.820 0.311 0.000 3.399 353 A HA 0.619 4.946 4.320 0.010 0.000 0.262 353 A C -2.982 174.740 177.584 0.230 0.000 1.145 353 A CA -0.924 51.258 52.037 0.242 0.000 0.916 353 A CB 0.341 19.477 19.000 0.226 0.000 1.360 353 A HN 0.519 nan 8.150 nan 0.000 0.628 354 P HA 0.368 nan 4.420 nan 0.000 0.265 354 P C -0.715 176.585 177.300 0.001 0.000 1.193 354 P CA 0.522 63.579 63.100 -0.073 0.000 0.765 354 P CB 0.225 31.836 31.700 -0.148 0.000 0.823 355 F N -0.044 119.854 119.950 -0.085 0.000 2.603 355 F HA 0.794 5.326 4.527 0.009 0.000 0.317 355 F C -0.682 175.053 175.800 -0.109 0.000 1.066 355 F CA -1.290 56.669 58.000 -0.069 0.000 0.941 355 F CB 1.655 40.495 39.000 -0.267 0.000 1.291 355 F HN 0.415 nan 8.300 nan 0.000 0.472 356 S N 0.113 115.935 115.700 0.204 0.000 2.537 356 S HA 0.880 5.356 4.470 0.010 0.000 0.270 356 S C -0.736 173.855 174.600 -0.016 0.000 1.142 356 S CA -0.161 58.088 58.200 0.080 0.000 0.870 356 S CB 1.380 64.690 63.200 0.184 0.000 1.112 356 S HN 1.445 nan 8.310 nan 0.000 0.466 357 G N 0.389 109.127 108.800 -0.105 0.000 3.088 357 G HA2 0.742 4.708 3.960 0.010 0.000 0.197 357 G HA3 0.742 4.708 3.960 0.010 0.000 0.197 357 G C -1.184 173.751 174.900 0.059 0.000 1.611 357 G CA -0.139 44.827 45.100 -0.224 0.000 0.771 357 G HN 1.219 nan 8.290 nan 0.000 0.789 358 W N -1.793 119.513 121.300 0.009 0.000 3.074 358 W HA 0.771 5.436 4.660 0.008 0.000 0.332 358 W C -1.862 174.662 176.519 0.008 0.000 1.253 358 W CA -2.110 55.253 57.345 0.031 0.000 1.180 358 W CB 0.354 29.875 29.460 0.102 0.000 1.445 358 W HN 0.355 nan 8.180 nan 0.000 0.573 359 Y N 2.688 123.188 120.300 0.334 0.000 2.397 359 Y HA 0.317 4.874 4.550 0.011 0.000 0.335 359 Y C 0.876 176.840 175.900 0.106 0.000 1.213 359 Y CA -0.509 57.667 58.100 0.127 0.000 1.391 359 Y CB 1.114 39.553 38.460 -0.035 0.000 1.293 359 Y HN 0.462 nan 8.280 nan 0.000 0.557 360 M N 2.125 121.884 119.600 0.266 0.000 2.209 360 M HA 0.201 4.687 4.480 0.010 0.000 0.355 360 M C 1.057 177.358 176.300 0.002 0.000 1.171 360 M CA -0.245 55.132 55.300 0.129 0.000 1.069 360 M CB 1.147 33.799 32.600 0.086 0.000 1.622 360 M HN 0.824 nan 8.290 nan 0.000 0.459 361 S N 1.193 116.850 115.700 -0.071 0.000 2.402 361 S HA -0.178 4.298 4.470 0.010 0.000 0.233 361 S C 1.462 175.926 174.600 -0.228 0.000 1.030 361 S CA 2.031 60.110 58.200 -0.202 0.000 1.003 361 S CB -1.291 61.826 63.200 -0.140 0.000 0.813 361 S HN 0.927 nan 8.310 nan 0.000 0.477 362 T N 0.029 114.479 114.554 -0.173 0.000 2.962 362 T HA 0.005 4.361 4.350 0.010 0.000 0.270 362 T C 1.548 176.100 174.700 -0.248 0.000 1.088 362 T CA 1.126 63.078 62.100 -0.246 0.000 1.127 362 T CB -0.552 68.132 68.868 -0.306 0.000 0.883 362 T HN 0.586 nan 8.240 nan 0.000 0.493 363 E N 0.927 121.004 120.200 -0.206 0.000 2.085 363 E HA -0.060 4.297 4.350 0.010 0.000 0.194 363 E C 2.031 178.397 176.600 -0.390 0.000 0.994 363 E CA 1.410 57.697 56.400 -0.189 0.000 0.801 363 E CB -0.284 29.430 29.700 0.024 0.000 0.743 363 E HN 0.600 nan 8.360 nan 0.000 0.453 364 I N 0.046 120.252 120.570 -0.607 0.000 2.364 364 I HA -0.046 4.130 4.170 0.010 0.000 0.241 364 I C 2.590 178.350 176.117 -0.594 0.000 1.082 364 I CA 0.886 61.644 61.300 -0.903 0.000 1.401 364 I CB -0.498 36.838 38.000 -1.107 0.000 1.126 364 I HN 0.099 nan 8.210 nan 0.000 0.429 365 G N 0.121 108.674 108.800 -0.411 0.000 2.432 365 G HA2 -0.157 3.810 3.960 0.010 0.000 0.219 365 G HA3 -0.157 3.810 3.960 0.010 0.000 0.219 365 G C 1.599 176.381 174.900 -0.196 0.000 1.135 365 G CA 1.472 46.423 45.100 -0.250 0.000 0.767 365 G HN 0.301 nan 8.290 nan 0.000 0.550 366 T N -0.366 114.051 114.554 -0.227 0.000 3.044 366 T HA 0.120 4.476 4.350 0.010 0.000 0.237 366 T C 2.502 177.096 174.700 -0.176 0.000 1.001 366 T CA 0.137 62.126 62.100 -0.185 0.000 1.160 366 T CB 0.169 68.911 68.868 -0.210 0.000 0.889 366 T HN 0.022 nan 8.240 nan 0.000 0.442 367 R N 1.837 122.213 120.500 -0.207 0.000 2.052 367 R HA 0.114 4.461 4.340 0.010 0.000 0.224 367 R C 2.007 178.201 176.300 -0.176 0.000 1.149 367 R CA 1.118 57.110 56.100 -0.180 0.000 0.962 367 R CB -1.002 29.195 30.300 -0.172 0.000 0.856 367 R HN 0.342 nan 8.270 nan 0.000 0.433 368 D N 1.078 121.330 120.400 -0.246 0.000 2.123 368 D HA -0.109 4.537 4.640 0.010 0.000 0.196 368 D C 2.071 178.321 176.300 -0.083 0.000 0.992 368 D CA 1.114 54.983 54.000 -0.219 0.000 0.833 368 D CB -0.016 40.357 40.800 -0.712 0.000 0.954 368 D HN 0.158 nan 8.370 nan 0.000 0.455 369 L N -0.377 120.736 121.223 -0.182 0.000 2.354 369 L HA 0.035 4.381 4.340 0.010 0.000 0.212 369 L C 2.020 178.919 176.870 0.047 0.000 1.091 369 L CA 0.368 55.194 54.840 -0.023 0.000 0.828 369 L CB 0.281 42.293 42.059 -0.079 0.000 0.973 369 L HN 0.060 nan 8.230 nan 0.000 0.461 370 C N -1.507 117.781 119.300 -0.019 0.000 3.065 370 C HA 0.163 4.629 4.460 0.010 0.000 0.285 370 C C 0.752 175.732 174.990 -0.017 0.000 1.257 370 C CA -0.888 58.129 59.018 -0.001 0.000 1.691 370 C CB -0.328 27.396 27.740 -0.026 0.000 2.089 370 C HN 0.299 nan 8.230 nan 0.000 0.630 371 D N 2.267 122.626 120.400 -0.067 0.000 2.472 371 D HA 0.069 4.715 4.640 0.010 0.000 0.237 371 D C -1.438 174.845 176.300 -0.027 0.000 1.141 371 D CA -1.068 52.874 54.000 -0.097 0.000 0.875 371 D CB 0.633 41.218 40.800 -0.357 0.000 1.192 371 D HN 0.126 nan 8.370 nan 0.000 0.450 372 P HA -0.132 nan 4.420 nan 0.000 0.218 372 P C 0.720 178.112 177.300 0.153 0.000 1.149 372 P CA 1.220 64.402 63.100 0.136 0.000 0.817 372 P CB 0.017 31.811 31.700 0.157 0.000 0.785 373 H N -2.720 116.361 119.070 0.018 0.000 2.524 373 H HA 0.335 4.898 4.556 0.010 0.000 0.280 373 H C 0.919 176.254 175.328 0.012 0.000 1.018 373 H CA -0.014 56.041 56.048 0.012 0.000 1.165 373 H CB -0.022 29.747 29.762 0.012 0.000 1.411 373 H HN -0.011 nan 8.280 nan 0.000 0.569 374 R N -0.212 120.183 120.500 -0.175 0.000 2.845 374 R HA 0.177 4.523 4.340 0.010 0.000 0.112 374 R C 1.169 177.432 176.300 -0.062 0.000 1.012 374 R CA -0.700 55.326 56.100 -0.123 0.000 0.744 374 R CB -0.844 29.393 30.300 -0.104 0.000 0.926 374 R HN 0.087 nan 8.270 nan 0.000 0.376 375 Y N 1.692 122.006 120.300 0.023 0.000 2.333 375 Y HA -0.067 4.489 4.550 0.010 0.000 0.290 375 Y C 0.779 176.704 175.900 0.042 0.000 1.144 375 Y CA 1.472 59.604 58.100 0.053 0.000 1.228 375 Y CB -0.259 38.271 38.460 0.117 0.000 0.985 375 Y HN 0.558 nan 8.280 nan 0.000 0.542 376 N N 0.806 119.594 118.700 0.147 0.000 2.705 376 N HA -0.221 4.525 4.740 0.010 0.000 0.255 376 N C 0.462 176.054 175.510 0.137 0.000 1.008 376 N CA 0.338 53.454 53.050 0.110 0.000 0.742 376 N CB -1.028 37.508 38.487 0.081 0.000 0.906 376 N HN 0.621 nan 8.380 nan 0.000 0.541 377 I N -3.075 117.588 120.570 0.155 0.000 3.793 377 I HA 0.018 4.195 4.170 0.010 0.000 0.315 377 I C 1.665 177.880 176.117 0.163 0.000 1.275 377 I CA -0.463 60.929 61.300 0.153 0.000 1.214 377 I CB -0.009 38.085 38.000 0.157 0.000 1.018 377 I HN 0.095 nan 8.210 nan 0.000 0.439 378 L N 1.965 123.294 121.223 0.176 0.000 1.997 378 L HA -0.254 4.092 4.340 0.010 0.000 0.216 378 L C 2.628 179.713 176.870 0.357 0.000 1.074 378 L CA 2.321 57.305 54.840 0.240 0.000 0.763 378 L CB -1.119 41.053 42.059 0.188 0.000 0.890 378 L HN 0.530 nan 8.230 nan 0.000 0.434 379 E N -1.001 119.407 120.200 0.346 0.000 2.077 379 E HA -0.230 4.126 4.350 0.010 0.000 0.193 379 E C 1.796 178.440 176.600 0.073 0.000 0.989 379 E CA 1.428 57.948 56.400 0.201 0.000 0.800 379 E CB 0.010 29.772 29.700 0.103 0.000 0.746 379 E HN 0.469 nan 8.360 nan 0.000 0.452 380 D N -0.012 120.434 120.400 0.077 0.000 2.116 380 D HA -0.168 4.478 4.640 0.010 0.000 0.193 380 D C 2.067 178.379 176.300 0.020 0.000 0.998 380 D CA 1.408 55.422 54.000 0.024 0.000 0.836 380 D CB -0.291 40.530 40.800 0.036 0.000 0.951 380 D HN 0.146 nan 8.370 nan 0.000 0.449 381 V N 1.417 121.397 119.914 0.111 0.000 2.358 381 V HA -0.196 3.930 4.120 0.010 0.000 0.246 381 V C 2.548 178.749 176.094 0.178 0.000 1.047 381 V CA 1.667 64.085 62.300 0.196 0.000 1.035 381 V CB -0.773 31.237 31.823 0.311 0.000 0.658 381 V HN 0.178 nan 8.190 nan 0.000 0.452 382 A N -0.210 122.720 122.820 0.184 0.000 1.933 382 A HA -0.166 4.160 4.320 0.010 0.000 0.218 382 A C 2.396 179.974 177.584 -0.009 0.000 1.175 382 A CA 2.084 54.218 52.037 0.161 0.000 0.628 382 A CB -0.668 18.497 19.000 0.276 0.000 0.814 382 A HN 0.337 nan 8.150 nan 0.000 0.444 383 V N -0.886 118.975 119.914 -0.089 0.000 2.343 383 V HA -0.304 3.822 4.120 0.010 0.000 0.247 383 V C 2.592 178.552 176.094 -0.223 0.000 1.051 383 V CA 2.018 64.222 62.300 -0.161 0.000 1.036 383 V CB -0.957 30.770 31.823 -0.160 0.000 0.654 383 V HN 0.717 nan 8.190 nan 0.000 0.451 384 C N -0.443 118.665 119.300 -0.320 0.000 2.432 384 C HA -0.104 4.363 4.460 0.010 0.000 0.280 384 C C 2.586 177.217 174.990 -0.599 0.000 1.353 384 C CA 0.875 59.467 59.018 -0.712 0.000 1.766 384 C CB -1.052 25.922 27.740 -1.276 0.000 1.924 384 C HN 0.530 nan 8.230 nan 0.000 0.509 385 M N -0.024 119.485 119.600 -0.153 0.000 2.561 385 M HA 0.046 4.532 4.480 0.010 0.000 0.238 385 M C 0.478 176.787 176.300 0.015 0.000 1.131 385 M CA 0.734 56.091 55.300 0.095 0.000 1.046 385 M CB -0.212 32.525 32.600 0.228 0.000 1.532 385 M HN 0.162 nan 8.290 nan 0.000 0.497 386 D N 1.713 122.070 120.400 -0.072 0.000 2.723 386 D HA -0.147 4.499 4.640 0.010 0.000 0.236 386 D C -0.804 175.474 176.300 -0.036 0.000 1.138 386 D CA 0.549 54.506 54.000 -0.071 0.000 0.676 386 D CB -0.979 39.785 40.800 -0.059 0.000 1.069 386 D HN 0.294 nan 8.370 nan 0.000 0.430 387 L N -0.180 121.028 121.223 -0.025 0.000 2.439 387 L HA 0.317 4.664 4.340 0.010 0.000 0.259 387 L C 1.055 177.873 176.870 -0.088 0.000 1.129 387 L CA -0.664 54.179 54.840 0.005 0.000 0.803 387 L CB 0.543 42.666 42.059 0.107 0.000 1.161 387 L HN -0.070 nan 8.230 nan 0.000 0.462 388 D N 0.446 120.812 120.400 -0.056 0.000 2.435 388 D HA 0.027 4.673 4.640 0.010 0.000 0.230 388 D C 0.996 177.104 176.300 -0.319 0.000 1.215 388 D CA -0.180 53.745 54.000 -0.124 0.000 0.947 388 D CB 0.801 41.585 40.800 -0.027 0.000 1.048 388 D HN 0.589 nan 8.370 nan 0.000 0.512 389 T N 0.620 114.800 114.554 -0.623 0.000 3.194 389 T HA 0.065 4.421 4.350 0.010 0.000 0.251 389 T C 1.384 175.716 174.700 -0.614 0.000 1.132 389 T CA 0.106 61.411 62.100 -1.325 0.000 1.028 389 T CB -0.012 68.029 68.868 -1.378 0.000 0.976 389 T HN 0.264 nan 8.240 nan 0.000 0.535 390 R N 0.367 120.707 120.500 -0.268 0.000 2.276 390 R HA 0.227 4.573 4.340 0.010 0.000 0.196 390 R C 0.748 177.066 176.300 0.029 0.000 0.961 390 R CA 0.345 56.391 56.100 -0.090 0.000 1.024 390 R CB 0.262 30.519 30.300 -0.072 0.000 0.940 390 R HN 0.321 nan 8.270 nan 0.000 0.480 391 T N -0.886 113.726 114.554 0.097 0.000 2.912 391 T HA 0.117 4.473 4.350 0.010 0.000 0.299 391 T C 1.106 175.981 174.700 0.291 0.000 1.052 391 T CA -0.594 61.601 62.100 0.159 0.000 0.996 391 T CB 1.804 70.731 68.868 0.099 0.000 1.070 391 T HN 0.191 nan 8.240 nan 0.000 0.465 392 T N 0.758 115.439 114.554 0.211 0.000 2.821 392 T HA -0.093 4.263 4.350 0.010 0.000 0.267 392 T C 2.112 176.874 174.700 0.103 0.000 1.046 392 T CA 1.667 63.857 62.100 0.150 0.000 1.139 392 T CB -0.711 68.197 68.868 0.067 0.000 0.871 392 T HN 0.681 nan 8.240 nan 0.000 0.454 393 S N 2.163 117.920 115.700 0.096 0.000 2.547 393 S HA -0.065 4.411 4.470 0.010 0.000 0.235 393 S C 2.100 176.751 174.600 0.086 0.000 0.980 393 S CA 0.844 59.085 58.200 0.069 0.000 0.941 393 S CB -0.914 62.319 63.200 0.054 0.000 0.763 393 S HN 0.773 nan 8.310 nan 0.000 0.532 394 S N 1.599 117.386 115.700 0.146 0.000 2.527 394 S HA 0.230 4.706 4.470 0.010 0.000 0.222 394 S C 0.973 175.663 174.600 0.150 0.000 0.985 394 S CA 0.210 58.503 58.200 0.155 0.000 0.921 394 S CB -0.962 62.360 63.200 0.203 0.000 0.772 394 S HN 0.619 nan 8.310 nan 0.000 0.529 395 L N 0.836 122.122 121.223 0.106 0.000 3.843 395 L HA -0.181 4.165 4.340 0.010 0.000 0.411 395 L C 1.685 178.580 176.870 0.042 0.000 1.205 395 L CA 0.707 55.553 54.840 0.009 0.000 0.945 395 L CB -2.477 39.590 42.059 0.013 0.000 1.929 395 L HN 0.739 nan 8.230 nan 0.000 0.934 396 W N 0.113 121.426 121.300 0.022 0.000 2.342 396 W HA -0.175 4.491 4.660 0.010 0.000 0.297 396 W C 1.738 178.277 176.519 0.033 0.000 1.213 396 W CA 1.418 58.780 57.345 0.028 0.000 1.251 396 W CB -0.740 28.735 29.460 0.024 0.000 1.136 396 W HN 0.281 nan 8.180 nan 0.000 0.526 397 K N 1.021 121.028 120.400 -0.655 0.000 2.057 397 K HA -0.159 4.168 4.320 0.010 0.000 0.207 397 K C 1.550 178.019 176.600 -0.218 0.000 1.049 397 K CA 2.324 58.247 56.287 -0.607 0.000 0.931 397 K CB -0.363 31.610 32.500 -0.879 0.000 0.714 397 K HN 0.046 nan 8.250 nan 0.000 0.440 398 D N 0.681 120.975 120.400 -0.177 0.000 2.117 398 D HA -0.129 4.517 4.640 0.010 0.000 0.197 398 D C 1.661 177.955 176.300 -0.011 0.000 0.987 398 D CA 1.230 55.180 54.000 -0.084 0.000 0.829 398 D CB 0.041 40.800 40.800 -0.068 0.000 0.961 398 D HN 0.112 nan 8.370 nan 0.000 0.460 399 K N 0.424 120.844 120.400 0.034 0.000 2.025 399 K HA -0.013 4.313 4.320 0.010 0.000 0.207 399 K C 2.205 178.870 176.600 0.107 0.000 1.049 399 K CA 1.139 57.474 56.287 0.080 0.000 0.933 399 K CB -0.146 32.423 32.500 0.116 0.000 0.714 399 K HN 0.085 nan 8.250 nan 0.000 0.438 400 A N 1.474 124.380 122.820 0.143 0.000 1.898 400 A HA -0.098 4.228 4.320 0.010 0.000 0.216 400 A C 2.367 180.031 177.584 0.134 0.000 1.181 400 A CA 1.775 53.923 52.037 0.185 0.000 0.620 400 A CB -0.695 18.459 19.000 0.255 0.000 0.819 400 A HN 0.332 nan 8.150 nan 0.000 0.442 401 A N -0.465 122.392 122.820 0.063 0.000 1.908 401 A HA -0.041 4.285 4.320 0.010 0.000 0.218 401 A C 2.223 179.818 177.584 0.018 0.000 1.181 401 A CA 1.882 53.931 52.037 0.020 0.000 0.627 401 A CB -0.988 17.987 19.000 -0.043 0.000 0.818 401 A HN 0.410 nan 8.150 nan 0.000 0.445 402 V N 0.347 120.278 119.914 0.027 0.000 2.343 402 V HA -0.211 3.915 4.120 0.010 0.000 0.247 402 V C 2.526 178.650 176.094 0.052 0.000 1.051 402 V CA 2.120 64.440 62.300 0.035 0.000 1.036 402 V CB -0.714 31.138 31.823 0.048 0.000 0.654 402 V HN 0.520 nan 8.190 nan 0.000 0.451 403 E N -0.110 120.143 120.200 0.089 0.000 2.150 403 E HA -0.103 4.253 4.350 0.010 0.000 0.193 403 E C 2.134 178.770 176.600 0.059 0.000 0.985 403 E CA 1.100 57.577 56.400 0.128 0.000 0.814 403 E CB -0.237 29.532 29.700 0.116 0.000 0.752 403 E HN 0.582 nan 8.360 nan 0.000 0.466 404 I N 1.550 122.174 120.570 0.091 0.000 2.252 404 I HA -0.237 3.939 4.170 0.010 0.000 0.245 404 I C 2.146 178.242 176.117 -0.034 0.000 1.102 404 I CA 0.778 62.133 61.300 0.091 0.000 1.385 404 I CB -0.265 37.845 38.000 0.183 0.000 1.064 404 I HN 0.065 nan 8.210 nan 0.000 0.414 405 N N 0.686 119.362 118.700 -0.041 0.000 2.166 405 N HA -0.172 4.575 4.740 0.010 0.000 0.186 405 N C 1.909 177.370 175.510 -0.082 0.000 1.019 405 N CA 1.168 54.173 53.050 -0.075 0.000 0.856 405 N CB -0.114 38.337 38.487 -0.060 0.000 0.993 405 N HN 0.205 nan 8.380 nan 0.000 0.426 406 L N 1.501 122.670 121.223 -0.091 0.000 2.093 406 L HA -0.016 4.330 4.340 0.010 0.000 0.208 406 L C 2.236 178.957 176.870 -0.248 0.000 1.085 406 L CA 1.344 56.090 54.840 -0.157 0.000 0.755 406 L CB -0.764 41.176 42.059 -0.198 0.000 0.904 406 L HN 0.035 nan 8.230 nan 0.000 0.435 407 A N -1.111 121.508 122.820 -0.336 0.000 1.902 407 A HA -0.143 4.183 4.320 0.010 0.000 0.217 407 A C 2.263 179.770 177.584 -0.127 0.000 1.181 407 A CA 1.964 53.764 52.037 -0.396 0.000 0.623 407 A CB -1.094 17.372 19.000 -0.891 0.000 0.818 407 A HN 0.294 nan 8.150 nan 0.000 0.443 408 V N 0.058 119.919 119.914 -0.090 0.000 2.287 408 V HA -0.282 3.844 4.120 0.010 0.000 0.248 408 V C 2.591 178.698 176.094 0.021 0.000 1.053 408 V CA 2.076 64.370 62.300 -0.011 0.000 1.027 408 V CB -0.805 30.930 31.823 -0.146 0.000 0.646 408 V HN 0.572 nan 8.190 nan 0.000 0.447 409 L N -0.577 120.618 121.223 -0.046 0.000 1.994 409 L HA -0.243 4.103 4.340 0.010 0.000 0.208 409 L C 2.644 179.541 176.870 0.046 0.000 1.071 409 L CA 2.277 57.105 54.840 -0.019 0.000 0.745 409 L CB -0.832 41.210 42.059 -0.029 0.000 0.892 409 L HN 0.483 nan 8.230 nan 0.000 0.431 410 H N -0.399 118.622 119.070 -0.081 0.000 2.352 410 H HA -0.156 4.407 4.556 0.011 0.000 0.299 410 H C 2.311 177.622 175.328 -0.028 0.000 1.097 410 H CA 2.022 58.016 56.048 -0.091 0.000 1.311 410 H CB -0.008 29.634 29.762 -0.200 0.000 1.377 410 H HN 0.169 nan 8.280 nan 0.000 0.504 411 S N -0.614 115.022 115.700 -0.106 0.000 2.368 411 S HA -0.092 4.384 4.470 0.010 0.000 0.224 411 S C 1.982 176.547 174.600 -0.059 0.000 1.029 411 S CA 1.172 59.296 58.200 -0.126 0.000 0.988 411 S CB -0.435 62.781 63.200 0.027 0.000 0.838 411 S HN 0.390 nan 8.310 nan 0.000 0.462 412 F N 1.917 121.800 119.950 -0.111 0.000 2.186 412 F HA -0.097 4.436 4.527 0.010 0.000 0.299 412 F C 2.761 178.504 175.800 -0.094 0.000 1.090 412 F CA 0.985 58.944 58.000 -0.068 0.000 1.307 412 F CB -0.255 38.729 39.000 -0.026 0.000 1.019 412 F HN 0.192 nan 8.300 nan 0.000 0.489 413 Q N 0.093 119.933 119.800 0.066 0.000 2.084 413 Q HA -0.219 4.127 4.340 0.010 0.000 0.202 413 Q C 2.318 178.264 176.000 -0.090 0.000 0.978 413 Q CA 1.485 57.278 55.803 -0.017 0.000 0.844 413 Q CB -0.343 28.380 28.738 -0.025 0.000 0.898 413 Q HN 0.489 nan 8.270 nan 0.000 0.426 414 L N 0.084 121.193 121.223 -0.190 0.000 2.083 414 L HA -0.104 4.243 4.340 0.010 0.000 0.209 414 L C 1.929 178.715 176.870 -0.139 0.000 1.083 414 L CA 1.081 55.798 54.840 -0.206 0.000 0.752 414 L CB -0.183 41.664 42.059 -0.353 0.000 0.899 414 L HN 0.166 nan 8.230 nan 0.000 0.433 415 A N -0.906 121.828 122.820 -0.143 0.000 2.238 415 A HA -0.025 4.302 4.320 0.010 0.000 0.208 415 A C 1.019 178.544 177.584 -0.098 0.000 1.177 415 A CA 0.169 52.126 52.037 -0.133 0.000 0.804 415 A CB -0.201 18.679 19.000 -0.199 0.000 0.823 415 A HN 0.499 nan 8.150 nan 0.000 0.482 416 K N -1.026 119.330 120.400 -0.073 0.000 3.096 416 K HA -0.122 4.204 4.320 0.010 0.000 0.266 416 K C -0.848 175.729 176.600 -0.037 0.000 1.043 416 K CA 0.654 56.910 56.287 -0.051 0.000 0.758 416 K CB -2.105 30.363 32.500 -0.052 0.000 1.260 416 K HN 0.249 nan 8.250 nan 0.000 0.481 417 V N 1.212 121.122 119.914 -0.007 0.000 2.417 417 V HA 0.145 4.272 4.120 0.010 0.000 0.291 417 V C 0.751 176.942 176.094 0.162 0.000 1.024 417 V CA -0.669 61.664 62.300 0.055 0.000 0.861 417 V CB 1.958 33.767 31.823 -0.024 0.000 0.985 417 V HN 0.247 nan 8.190 nan 0.000 0.436 418 T N 6.440 121.032 114.554 0.064 0.000 2.933 418 T HA 0.381 4.737 4.350 0.010 0.000 0.306 418 T C -0.238 174.498 174.700 0.060 0.000 1.045 418 T CA 0.950 63.000 62.100 -0.083 0.000 1.143 418 T CB 0.027 68.692 68.868 -0.339 0.000 1.003 418 T HN 0.580 nan 8.240 nan 0.000 0.540 419 I N 2.242 122.785 120.570 -0.045 0.000 2.882 419 I HA 0.557 4.734 4.170 0.010 0.000 0.298 419 I C -1.661 174.469 176.117 0.022 0.000 1.462 419 I CA -0.913 60.401 61.300 0.024 0.000 1.000 419 I CB 1.816 39.738 38.000 -0.129 0.000 1.340 419 I HN 0.447 nan 8.210 nan 0.000 0.462 420 V N 5.301 125.293 119.914 0.129 0.000 2.588 420 V HA 0.491 4.617 4.120 0.010 0.000 0.304 420 V C -1.029 175.111 176.094 0.077 0.000 1.042 420 V CA -0.244 62.134 62.300 0.130 0.000 0.877 420 V CB 2.141 34.130 31.823 0.277 0.000 0.996 420 V HN 0.869 nan 8.190 nan 0.000 0.425 421 D N 4.112 124.534 120.400 0.037 0.000 2.358 421 D HA 0.159 4.805 4.640 0.010 0.000 0.244 421 D C 1.287 177.579 176.300 -0.014 0.000 1.163 421 D CA 0.235 54.239 54.000 0.007 0.000 0.945 421 D CB 0.454 41.228 40.800 -0.043 0.000 1.152 421 D HN 0.733 nan 8.370 nan 0.000 0.451 422 H N -0.125 118.864 119.070 -0.135 0.000 2.456 422 H HA -0.136 4.427 4.556 0.010 0.000 0.296 422 H C 0.986 176.199 175.328 -0.190 0.000 1.079 422 H CA 1.300 57.234 56.048 -0.191 0.000 1.322 422 H CB -0.556 29.036 29.762 -0.284 0.000 1.388 422 H HN 0.520 nan 8.280 nan 0.000 0.538 423 H N 1.137 120.007 119.070 -0.334 0.000 2.333 423 H HA 0.156 4.718 4.556 0.010 0.000 0.302 423 H C 2.514 177.817 175.328 -0.042 0.000 1.075 423 H CA 1.314 57.258 56.048 -0.172 0.000 1.348 423 H CB -0.271 29.355 29.762 -0.227 0.000 1.393 423 H HN 0.511 nan 8.280 nan 0.000 0.509 424 A N 1.332 124.198 122.820 0.077 0.000 1.898 424 A HA -0.054 4.273 4.320 0.010 0.000 0.216 424 A C 2.680 180.331 177.584 0.113 0.000 1.181 424 A CA 1.640 53.730 52.037 0.088 0.000 0.620 424 A CB -0.749 18.294 19.000 0.073 0.000 0.819 424 A HN 0.421 nan 8.150 nan 0.000 0.442 425 A N -0.149 122.736 122.820 0.108 0.000 1.902 425 A HA -0.102 4.224 4.320 0.010 0.000 0.217 425 A C 2.445 180.123 177.584 0.156 0.000 1.181 425 A CA 2.533 54.653 52.037 0.138 0.000 0.623 425 A CB -1.402 17.666 19.000 0.114 0.000 0.818 425 A HN 0.740 nan 8.150 nan 0.000 0.443 426 T N -2.682 111.949 114.554 0.128 0.000 2.867 426 T HA -0.070 4.286 4.350 0.010 0.000 0.268 426 T C 1.676 176.502 174.700 0.211 0.000 1.057 426 T CA 1.362 63.562 62.100 0.166 0.000 1.136 426 T CB -0.666 68.271 68.868 0.114 0.000 0.874 426 T HN 0.048 nan 8.240 nan 0.000 0.466 427 V N 2.744 122.757 119.914 0.165 0.000 2.427 427 V HA -0.153 3.973 4.120 0.010 0.000 0.248 427 V C 3.200 179.383 176.094 0.149 0.000 1.051 427 V CA 2.008 64.395 62.300 0.145 0.000 1.048 427 V CB -0.847 31.044 31.823 0.112 0.000 0.666 427 V HN 0.798 nan 8.190 nan 0.000 0.456 428 S N -0.302 115.497 115.700 0.165 0.000 2.402 428 S HA -0.195 4.281 4.470 0.010 0.000 0.229 428 S C 1.958 176.680 174.600 0.203 0.000 1.021 428 S CA 1.367 59.664 58.200 0.163 0.000 0.974 428 S CB -0.667 62.634 63.200 0.169 0.000 0.800 428 S HN 0.507 nan 8.310 nan 0.000 0.484 429 F N 2.138 122.149 119.950 0.103 0.000 2.259 429 F HA 0.161 4.694 4.527 0.010 0.000 0.298 429 F C 2.223 178.109 175.800 0.143 0.000 1.088 429 F CA 1.040 59.115 58.000 0.125 0.000 1.358 429 F CB -0.312 38.743 39.000 0.091 0.000 1.040 429 F HN 0.103 nan 8.300 nan 0.000 0.505 430 M N 0.043 119.715 119.600 0.119 0.000 2.159 430 M HA -0.164 4.322 4.480 0.010 0.000 0.263 430 M C 2.162 178.435 176.300 -0.045 0.000 1.063 430 M CA 1.406 56.719 55.300 0.021 0.000 1.110 430 M CB -1.137 31.524 32.600 0.101 0.000 1.374 430 M HN 0.078 nan 8.290 nan 0.000 0.411 431 K N -0.251 120.153 120.400 0.007 0.000 2.057 431 K HA -0.187 4.140 4.320 0.010 0.000 0.206 431 K C 1.966 178.545 176.600 -0.034 0.000 1.050 431 K CA 1.657 57.945 56.287 0.001 0.000 0.935 431 K CB -0.585 31.940 32.500 0.042 0.000 0.715 431 K HN 0.341 nan 8.250 nan 0.000 0.439 432 H N 0.187 119.168 119.070 -0.149 0.000 2.352 432 H HA -0.033 4.530 4.556 0.010 0.000 0.299 432 H C 1.690 176.854 175.328 -0.273 0.000 1.097 432 H CA 2.255 58.188 56.048 -0.192 0.000 1.311 432 H CB -0.234 29.382 29.762 -0.244 0.000 1.377 432 H HN 0.173 nan 8.280 nan 0.000 0.504 433 L N -0.290 120.634 121.223 -0.497 0.000 2.042 433 L HA -0.188 4.159 4.340 0.010 0.000 0.210 433 L C 2.309 179.014 176.870 -0.274 0.000 1.076 433 L CA 1.933 56.507 54.840 -0.444 0.000 0.749 433 L CB -0.473 41.386 42.059 -0.333 0.000 0.893 433 L HN 0.397 nan 8.230 nan 0.000 0.432 434 D N -0.307 119.982 120.400 -0.184 0.000 2.117 434 D HA -0.175 4.471 4.640 0.010 0.000 0.198 434 D C 1.941 178.169 176.300 -0.121 0.000 0.982 434 D CA 1.003 54.934 54.000 -0.116 0.000 0.828 434 D CB 0.128 40.888 40.800 -0.067 0.000 0.967 434 D HN 0.158 nan 8.370 nan 0.000 0.464 435 N N 0.516 119.133 118.700 -0.138 0.000 2.120 435 N HA -0.131 4.615 4.740 0.010 0.000 0.188 435 N C 1.561 176.990 175.510 -0.136 0.000 1.024 435 N CA 0.860 53.849 53.050 -0.102 0.000 0.852 435 N CB -0.241 38.213 38.487 -0.054 0.000 1.003 435 N HN 0.338 nan 8.380 nan 0.000 0.424 436 E N 0.555 120.595 120.200 -0.268 0.000 2.208 436 E HA -0.138 4.218 4.350 0.010 0.000 0.193 436 E C 1.836 178.342 176.600 -0.157 0.000 0.988 436 E CA 0.451 56.700 56.400 -0.252 0.000 0.828 436 E CB -0.068 29.375 29.700 -0.428 0.000 0.763 436 E HN 0.329 nan 8.360 nan 0.000 0.478 437 Q N 1.532 121.246 119.800 -0.143 0.000 2.084 437 Q HA -0.121 4.225 4.340 0.010 0.000 0.202 437 Q C 1.766 177.722 176.000 -0.073 0.000 0.978 437 Q CA 1.659 57.406 55.803 -0.092 0.000 0.844 437 Q CB 0.049 28.741 28.738 -0.077 0.000 0.898 437 Q HN 0.106 nan 8.270 nan 0.000 0.426 438 K N -0.991 119.368 120.400 -0.068 0.000 2.116 438 K HA 0.055 4.382 4.320 0.010 0.000 0.203 438 K C 1.955 178.529 176.600 -0.043 0.000 1.052 438 K CA 0.940 57.197 56.287 -0.049 0.000 0.952 438 K CB -0.089 32.387 32.500 -0.040 0.000 0.729 438 K HN 0.234 nan 8.250 nan 0.000 0.446 439 A N 1.067 123.861 122.820 -0.043 0.000 1.930 439 A HA -0.035 4.291 4.320 0.010 0.000 0.215 439 A C 1.721 179.285 177.584 -0.034 0.000 1.176 439 A CA 1.055 53.078 52.037 -0.023 0.000 0.632 439 A CB 0.047 19.053 19.000 0.009 0.000 0.819 439 A HN 0.145 nan 8.150 nan 0.000 0.445 440 R N -2.668 117.798 120.500 -0.056 0.000 2.541 440 R HA 0.260 4.606 4.340 0.010 0.000 0.332 440 R C 0.845 177.107 176.300 -0.063 0.000 0.951 440 R CA 0.527 56.594 56.100 -0.055 0.000 1.136 440 R CB 0.742 31.006 30.300 -0.060 0.000 1.449 440 R HN 0.679 nan 8.270 nan 0.000 0.531 441 G N 0.875 109.632 108.800 -0.073 0.000 2.136 441 G HA2 -0.183 3.783 3.960 0.010 0.000 0.242 441 G HA3 -0.183 3.783 3.960 0.010 0.000 0.242 441 G C 0.227 175.091 174.900 -0.061 0.000 0.989 441 G CA 0.038 45.085 45.100 -0.089 0.000 0.682 441 G HN 0.734 nan 8.290 nan 0.000 0.522 442 G N -2.384 106.394 108.800 -0.037 0.000 2.341 442 G HA2 0.541 4.508 3.960 0.010 0.000 0.293 442 G HA3 0.541 4.508 3.960 0.010 0.000 0.293 442 G C -0.882 174.025 174.900 0.012 0.000 1.298 442 G CA 0.417 45.529 45.100 0.020 0.000 0.868 442 G HN 1.927 nan 8.290 nan 0.000 0.540 443 C N 1.992 121.328 119.300 0.060 0.000 2.817 443 C HA 0.719 5.185 4.460 0.010 0.000 0.385 443 C C -2.572 172.388 174.990 -0.051 0.000 1.050 443 C CA -1.086 57.916 59.018 -0.026 0.000 1.245 443 C CB 1.264 28.928 27.740 -0.126 0.000 1.706 443 C HN 0.720 nan 8.230 nan 0.000 0.488 444 P HA 0.452 nan 4.420 nan 0.000 0.271 444 P C -0.734 176.454 177.300 -0.186 0.000 1.220 444 P CA 0.432 63.143 63.100 -0.648 0.000 0.768 444 P CB 1.300 32.312 31.700 -1.147 0.000 0.848 445 A N 2.315 125.097 122.820 -0.064 0.000 2.517 445 A HA 0.392 4.719 4.320 0.010 0.000 0.297 445 A C -1.164 176.472 177.584 0.087 0.000 1.050 445 A CA -0.566 51.523 52.037 0.086 0.000 0.694 445 A CB 1.280 20.454 19.000 0.291 0.000 1.277 445 A HN 0.459 nan 8.150 nan 0.000 0.400 446 D N 1.933 122.373 120.400 0.067 0.000 2.428 446 D HA 0.135 4.781 4.640 0.010 0.000 0.221 446 D C 0.816 177.248 176.300 0.221 0.000 1.123 446 D CA -0.434 53.638 54.000 0.120 0.000 0.869 446 D CB 0.374 41.186 40.800 0.021 0.000 1.032 446 D HN 0.603 nan 8.370 nan 0.000 0.506 447 W N 4.268 125.609 121.300 0.068 0.000 2.318 447 W HA -0.298 4.369 4.660 0.011 0.000 0.313 447 W C 1.970 178.529 176.519 0.067 0.000 1.221 447 W CA 2.313 59.688 57.345 0.050 0.000 1.266 447 W CB 0.029 29.494 29.460 0.009 0.000 1.150 447 W HN 0.561 nan 8.180 nan 0.000 0.496 448 A N -1.279 121.837 122.820 0.493 0.000 2.024 448 A HA -0.207 4.120 4.320 0.010 0.000 0.220 448 A C 1.485 179.158 177.584 0.149 0.000 1.164 448 A CA 1.656 53.907 52.037 0.357 0.000 0.643 448 A CB -1.246 17.985 19.000 0.385 0.000 0.806 448 A HN 0.545 nan 8.150 nan 0.000 0.451 449 W N -1.004 120.276 121.300 -0.032 0.000 2.704 449 W HA 0.199 4.865 4.660 0.010 0.000 0.266 449 W C 1.845 178.258 176.519 -0.178 0.000 1.266 449 W CA -0.061 57.238 57.345 -0.077 0.000 1.377 449 W CB -0.003 29.436 29.460 -0.036 0.000 1.082 449 W HN 0.136 nan 8.180 nan 0.000 0.608 450 I N -0.191 120.348 120.570 -0.052 0.000 2.406 450 I HA -0.064 4.113 4.170 0.010 0.000 0.249 450 I C 0.631 176.556 176.117 -0.321 0.000 1.122 450 I CA 0.767 61.907 61.300 -0.267 0.000 1.431 450 I CB -1.433 36.337 38.000 -0.385 0.000 1.087 450 I HN -0.422 nan 8.210 nan 0.000 0.424 451 V N 4.058 123.697 119.914 -0.458 0.000 2.479 451 V HA 0.076 4.202 4.120 0.010 0.000 0.281 451 V C -1.889 174.029 176.094 -0.293 0.000 1.031 451 V CA -1.053 60.963 62.300 -0.474 0.000 1.038 451 V CB 0.098 31.393 31.823 -0.880 0.000 0.981 451 V HN 0.128 nan 8.190 nan 0.000 0.478 452 P HA 0.107 nan 4.420 nan 0.000 0.268 452 P C -1.761 175.408 177.300 -0.218 0.000 1.208 452 P CA -1.061 61.913 63.100 -0.211 0.000 0.777 452 P CB 0.049 31.628 31.700 -0.201 0.000 0.875 453 P HA -0.006 nan 4.420 nan 0.000 0.233 453 P C 0.153 177.337 177.300 -0.193 0.000 1.167 453 P CA 1.102 64.081 63.100 -0.202 0.000 0.770 453 P CB 0.030 31.604 31.700 -0.210 0.000 0.837 454 I N -6.638 113.780 120.570 -0.254 0.000 2.828 454 I HA 0.472 4.649 4.170 0.010 0.000 0.302 454 I C -0.015 175.980 176.117 -0.202 0.000 1.101 454 I CA -1.206 59.960 61.300 -0.223 0.000 1.031 454 I CB 1.979 39.826 38.000 -0.256 0.000 1.231 454 I HN -0.402 nan 8.210 nan 0.000 0.427 455 S N 2.255 117.893 115.700 -0.104 0.000 3.533 455 S HA -0.201 4.275 4.470 0.010 0.000 0.347 455 S C 1.396 175.968 174.600 -0.047 0.000 1.101 455 S CA 0.831 59.013 58.200 -0.030 0.000 1.009 455 S CB -1.714 61.549 63.200 0.104 0.000 0.916 455 S HN 1.274 nan 8.310 nan 0.000 0.496 456 G N 2.265 111.007 108.800 -0.098 0.000 2.599 456 G HA2 -0.331 3.635 3.960 0.010 0.000 0.219 456 G HA3 -0.331 3.635 3.960 0.010 0.000 0.219 456 G C 1.444 176.233 174.900 -0.185 0.000 1.193 456 G CA 1.554 46.606 45.100 -0.081 0.000 0.778 456 G HN 1.287 nan 8.290 nan 0.000 0.589 457 S N 0.254 115.598 115.700 -0.594 0.000 2.555 457 S HA 0.187 4.663 4.470 0.010 0.000 0.230 457 S C 2.050 176.597 174.600 -0.089 0.000 0.978 457 S CA 0.505 58.227 58.200 -0.797 0.000 0.934 457 S CB -0.165 62.348 63.200 -1.146 0.000 0.766 457 S HN 0.324 nan 8.310 nan 0.000 0.533 458 L N 1.979 123.199 121.223 -0.004 0.000 2.554 458 L HA 0.142 4.488 4.340 0.010 0.000 0.226 458 L C 1.259 178.260 176.870 0.218 0.000 1.137 458 L CA 0.465 55.382 54.840 0.129 0.000 0.863 458 L CB -0.907 41.256 42.059 0.173 0.000 0.985 458 L HN 0.483 nan 8.230 nan 0.000 0.451 459 T N -4.321 110.353 114.554 0.199 0.000 2.945 459 T HA 0.317 4.673 4.350 0.010 0.000 0.286 459 T C -1.703 173.168 174.700 0.285 0.000 1.025 459 T CA -1.984 60.253 62.100 0.228 0.000 1.039 459 T CB 1.914 70.869 68.868 0.145 0.000 1.068 459 T HN -0.204 nan 8.240 nan 0.000 0.497 460 P HA -0.071 nan 4.420 nan 0.000 0.220 460 P C 1.788 179.285 177.300 0.329 0.000 1.148 460 P CA 0.986 64.280 63.100 0.324 0.000 0.803 460 P CB -0.344 31.491 31.700 0.225 0.000 0.782 461 V N -3.841 116.213 119.914 0.233 0.000 2.626 461 V HA -0.174 3.952 4.120 0.010 0.000 0.252 461 V C 2.364 178.533 176.094 0.125 0.000 1.067 461 V CA 1.092 63.497 62.300 0.176 0.000 1.081 461 V CB -2.220 29.646 31.823 0.073 0.000 0.686 461 V HN -0.118 nan 8.190 nan 0.000 0.468 462 F N 1.812 121.717 119.950 -0.075 0.000 2.161 462 F HA -0.163 4.370 4.527 0.010 0.000 0.300 462 F C 2.450 178.323 175.800 0.121 0.000 1.089 462 F CA 2.198 60.142 58.000 -0.093 0.000 1.282 462 F CB -0.243 38.576 39.000 -0.302 0.000 1.010 462 F HN 0.277 nan 8.300 nan 0.000 0.485 463 H N -0.946 118.438 119.070 0.522 0.000 2.539 463 H HA 0.099 4.661 4.556 0.010 0.000 0.267 463 H C 0.261 175.829 175.328 0.402 0.000 0.982 463 H CA 0.271 56.586 56.048 0.446 0.000 1.146 463 H CB -0.209 29.797 29.762 0.407 0.000 1.382 463 H HN 0.263 nan 8.280 nan 0.000 0.577 464 Q N 1.880 121.945 119.800 0.441 0.000 2.347 464 Q HA 0.173 4.519 4.340 0.010 0.000 0.262 464 Q C -0.614 175.614 176.000 0.381 0.000 0.980 464 Q CA -0.446 55.576 55.803 0.366 0.000 0.867 464 Q CB 0.888 29.808 28.738 0.302 0.000 1.242 464 Q HN 0.218 nan 8.270 nan 0.000 0.453 465 E N 3.298 123.674 120.200 0.293 0.000 2.398 465 E HA 0.276 4.632 4.350 0.010 0.000 0.263 465 E C -0.492 176.241 176.600 0.220 0.000 1.046 465 E CA 0.271 56.797 56.400 0.210 0.000 0.908 465 E CB 0.830 30.631 29.700 0.170 0.000 0.963 465 E HN 0.597 nan 8.360 nan 0.000 0.431 466 M N 1.368 121.096 119.600 0.214 0.000 2.501 466 M HA 0.368 4.854 4.480 0.010 0.000 0.293 466 M C -1.249 175.157 176.300 0.176 0.000 1.192 466 M CA -0.993 54.441 55.300 0.225 0.000 0.886 466 M CB 2.397 35.188 32.600 0.318 0.000 1.710 466 M HN 0.156 nan 8.290 nan 0.000 0.457 467 V N 1.657 121.685 119.914 0.191 0.000 2.417 467 V HA 0.407 4.533 4.120 0.010 0.000 0.291 467 V C -0.615 175.608 176.094 0.215 0.000 1.024 467 V CA -0.699 61.742 62.300 0.235 0.000 0.861 467 V CB 1.584 33.599 31.823 0.320 0.000 0.985 467 V HN 0.876 nan 8.190 nan 0.000 0.436 468 N N 3.523 122.338 118.700 0.192 0.000 2.372 468 N HA 0.705 5.452 4.740 0.010 0.000 0.291 468 N C -1.598 174.014 175.510 0.171 0.000 1.024 468 N CA -0.460 52.623 53.050 0.056 0.000 0.873 468 N CB 1.585 40.102 38.487 0.051 0.000 1.206 468 N HN 0.741 nan 8.380 nan 0.000 0.486 469 Y N 0.815 121.129 120.300 0.024 0.000 2.656 469 Y HA 0.496 5.052 4.550 0.010 0.000 0.334 469 Y C -1.397 174.501 175.900 -0.003 0.000 1.179 469 Y CA -1.192 56.916 58.100 0.014 0.000 1.050 469 Y CB 0.757 39.231 38.460 0.024 0.000 1.308 469 Y HN 0.166 nan 8.280 nan 0.000 0.456 470 I N 3.502 124.163 120.570 0.153 0.000 2.315 470 I HA 0.410 4.587 4.170 0.010 0.000 0.291 470 I C -0.705 175.475 176.117 0.105 0.000 1.006 470 I CA -0.445 60.889 61.300 0.057 0.000 1.265 470 I CB 1.015 39.032 38.000 0.029 0.000 1.387 470 I HN 0.431 nan 8.210 nan 0.000 0.475 471 L N 5.016 126.269 121.223 0.049 0.000 2.333 471 L HA 0.573 4.919 4.340 0.010 0.000 0.269 471 L C -0.055 176.818 176.870 0.005 0.000 1.010 471 L CA -0.541 54.335 54.840 0.060 0.000 0.818 471 L CB 2.096 44.190 42.059 0.059 0.000 1.306 471 L HN 0.514 nan 8.230 nan 0.000 0.430 472 S N 1.424 117.137 115.700 0.023 0.000 2.536 472 S HA 0.642 5.118 4.470 0.010 0.000 0.298 472 S C -2.593 172.031 174.600 0.040 0.000 1.083 472 S CA -1.472 56.730 58.200 0.004 0.000 0.995 472 S CB 1.882 65.099 63.200 0.027 0.000 1.058 472 S HN 0.233 nan 8.310 nan 0.000 0.488 473 P HA 0.370 nan 4.420 nan 0.000 0.267 473 P C -1.297 175.893 177.300 -0.183 0.000 1.201 473 P CA 0.054 63.082 63.100 -0.121 0.000 0.775 473 P CB 0.506 32.099 31.700 -0.179 0.000 0.854 474 A N 1.696 124.368 122.820 -0.248 0.000 2.606 474 A HA 0.688 5.015 4.320 0.010 0.000 0.293 474 A C -1.612 175.768 177.584 -0.340 0.000 1.082 474 A CA -0.505 51.386 52.037 -0.243 0.000 0.685 474 A CB 0.813 19.738 19.000 -0.124 0.000 1.284 474 A HN 0.338 nan 8.150 nan 0.000 0.408 475 F N 0.980 120.853 119.950 -0.129 0.000 2.420 475 F HA 0.671 5.204 4.527 0.009 0.000 0.342 475 F C 0.966 176.665 175.800 -0.169 0.000 1.113 475 F CA 0.105 58.035 58.000 -0.117 0.000 1.059 475 F CB 1.807 40.716 39.000 -0.151 0.000 1.128 475 F HN 0.556 nan 8.300 nan 0.000 0.475 476 R N 1.723 122.250 120.500 0.046 0.000 2.837 476 R HA 0.474 4.820 4.340 0.010 0.000 0.271 476 R C -1.590 174.690 176.300 -0.032 0.000 0.993 476 R CA -1.234 54.809 56.100 -0.095 0.000 0.931 476 R CB 1.592 31.865 30.300 -0.045 0.000 1.206 476 R HN 0.379 nan 8.270 nan 0.000 0.474 477 Y N 1.313 121.632 120.300 0.032 0.000 2.300 477 Y HA 0.168 4.724 4.550 0.010 0.000 0.328 477 Y C 0.632 176.531 175.900 -0.002 0.000 1.270 477 Y CA -0.322 57.788 58.100 0.017 0.000 1.352 477 Y CB 0.794 39.253 38.460 -0.003 0.000 1.286 477 Y HN 0.461 nan 8.280 nan 0.000 0.536 478 Q N 0.876 120.768 119.800 0.154 0.000 2.456 478 Q HA 0.665 5.011 4.340 0.010 0.000 0.284 478 Q C -3.042 172.927 176.000 -0.052 0.000 1.061 478 Q CA -2.384 53.441 55.803 0.036 0.000 0.799 478 Q CB 1.665 30.415 28.738 0.020 0.000 1.445 478 Q HN 0.310 nan 8.270 nan 0.000 0.411 479 P HA 0.109 nan 4.420 nan 0.000 0.269 479 P C -0.974 176.110 177.300 -0.359 0.000 1.209 479 P CA -0.070 62.902 63.100 -0.212 0.000 0.776 479 P CB 0.399 31.986 31.700 -0.187 0.000 0.876 480 D N 3.154 123.208 120.400 -0.578 0.000 2.443 480 D HA -0.009 4.637 4.640 0.010 0.000 0.239 480 D C -1.066 174.630 176.300 -1.007 0.000 1.136 480 D CA -0.855 52.524 54.000 -1.036 0.000 0.879 480 D CB 0.369 40.067 40.800 -1.837 0.000 1.195 480 D HN 0.298 nan 8.370 nan 0.000 0.443 481 P HA -0.072 nan 4.420 nan 0.000 0.225 481 P C 0.208 177.102 177.300 -0.676 0.000 1.148 481 P CA 0.758 63.414 63.100 -0.739 0.000 0.779 481 P CB 0.117 31.338 31.700 -0.799 0.000 0.780 482 W N 0.000 120.861 121.300 -0.732 0.000 2.388 482 W HA 0.000 4.666 4.660 0.010 0.000 0.303 482 W CA 0.000 57.066 57.345 -0.466 0.000 1.226 482 W CB 0.000 29.175 29.460 -0.475 0.000 1.126 482 W HN 0.000 nan 8.180 nan 0.000 0.535