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 3jwx_1_A DATA FIRST_RESID 67 DATA SEQUENCE GPKFPRVKNW ELGSITYDTL CAQSQQDGPC TPRRCLGSLV LPXXXXXXXX DATA SEQUENCE XXXXXAEQLL 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 RNLCDPHRYN 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 3.965 3.960 0.008 0.000 0.244 67 G C 0.000 174.752 174.900 -0.247 0.000 0.946 67 G CA 0.000 44.961 45.100 -0.232 0.000 0.502 68 P HA 0.419 nan 4.420 nan 0.000 0.274 68 P C -0.587 176.663 177.300 -0.083 0.000 1.246 68 P CA -0.449 62.556 63.100 -0.158 0.000 0.795 68 P CB 1.254 32.951 31.700 -0.005 0.000 1.006 69 K N 0.650 120.920 120.400 -0.217 0.000 2.715 69 K HA 0.274 4.599 4.320 0.008 0.000 0.248 69 K C -1.241 174.931 176.600 -0.714 0.000 1.276 69 K CA 0.175 56.239 56.287 -0.373 0.000 1.209 69 K CB -1.527 30.741 32.500 -0.386 0.000 1.509 69 K HN 0.302 nan 8.250 nan 0.000 0.261 70 F N 0.168 120.143 119.950 0.042 0.000 2.631 70 F HA 0.346 4.878 4.527 0.009 0.000 0.308 70 F C -2.069 173.833 175.800 0.170 0.000 1.097 70 F CA -2.625 55.420 58.000 0.076 0.000 0.952 70 F CB 1.610 40.657 39.000 0.078 0.000 1.307 70 F HN 0.082 nan 8.300 nan 0.000 0.450 71 P HA 0.038 nan 4.420 nan 0.000 0.264 71 P C -0.742 176.651 177.300 0.155 0.000 1.193 71 P CA -0.106 63.103 63.100 0.183 0.000 0.763 71 P CB 0.533 32.308 31.700 0.125 0.000 0.810 72 R N 2.858 123.374 120.500 0.027 0.000 2.308 72 R HA 0.390 4.735 4.340 0.008 0.000 0.305 72 R C -1.260 174.919 176.300 -0.201 0.000 1.053 72 R CA -0.433 55.464 56.100 -0.338 0.000 0.957 72 R CB 0.480 30.602 30.300 -0.296 0.000 1.022 72 R HN 0.239 nan 8.270 nan 0.000 0.461 73 V N 5.130 124.888 119.914 -0.260 0.000 2.483 73 V HA 0.326 4.451 4.120 0.008 0.000 0.297 73 V C -0.417 175.595 176.094 -0.136 0.000 1.027 73 V CA -0.768 61.467 62.300 -0.109 0.000 0.855 73 V CB 1.541 33.339 31.823 -0.042 0.000 0.995 73 V HN 0.730 nan 8.190 nan 0.000 0.424 74 K N 3.859 124.205 120.400 -0.090 0.000 2.207 74 K HA 0.454 4.779 4.320 0.008 0.000 0.255 74 K C -0.517 176.020 176.600 -0.105 0.000 0.941 74 K CA -0.678 55.486 56.287 -0.206 0.000 0.825 74 K CB 1.493 33.730 32.500 -0.439 0.000 1.119 74 K HN 0.700 nan 8.250 nan 0.000 0.430 75 N N 3.929 122.549 118.700 -0.133 0.000 2.437 75 N HA 0.104 4.849 4.740 0.008 0.000 0.259 75 N C -0.367 175.114 175.510 -0.048 0.000 0.983 75 N CA -0.313 52.752 53.050 0.027 0.000 0.937 75 N CB 0.546 39.069 38.487 0.060 0.000 1.122 75 N HN 0.688 nan 8.380 nan 0.000 0.499 76 W N 2.106 123.483 121.300 0.129 0.000 2.770 76 W HA 0.157 4.822 4.660 0.008 0.000 0.256 76 W C 2.094 178.655 176.519 0.070 0.000 1.291 76 W CA -0.126 57.283 57.345 0.106 0.000 1.396 76 W CB 0.325 29.869 29.460 0.140 0.000 1.114 76 W HN 0.669 nan 8.180 nan 0.000 0.637 77 E N 0.516 120.854 120.200 0.230 0.000 2.051 77 E HA -0.132 4.223 4.350 0.008 0.000 0.189 77 E C 1.735 178.358 176.600 0.037 0.000 0.979 77 E CA 1.123 57.553 56.400 0.051 0.000 0.803 77 E CB -0.224 29.467 29.700 -0.015 0.000 0.761 77 E HN 0.248 nan 8.360 nan 0.000 0.451 78 L N -1.061 120.184 121.223 0.037 0.000 2.513 78 L HA 0.294 4.639 4.340 0.008 0.000 0.222 78 L C 1.582 178.432 176.870 -0.033 0.000 1.096 78 L CA 0.442 55.285 54.840 0.005 0.000 0.857 78 L CB 0.511 42.578 42.059 0.013 0.000 1.026 78 L HN 0.444 nan 8.230 nan 0.000 0.469 79 G N 0.484 109.237 108.800 -0.079 0.000 2.179 79 G HA2 -0.308 3.657 3.960 0.008 0.000 0.260 79 G HA3 -0.308 3.657 3.960 0.008 0.000 0.260 79 G C 0.409 175.211 174.900 -0.162 0.000 0.977 79 G CA 0.429 45.436 45.100 -0.156 0.000 0.641 79 G HN 0.458 nan 8.290 nan 0.000 0.533 80 S N 0.057 115.686 115.700 -0.118 0.000 2.601 80 S HA 0.783 5.259 4.470 0.008 0.000 0.271 80 S C 0.099 174.616 174.600 -0.138 0.000 1.305 80 S CA -0.613 57.527 58.200 -0.100 0.000 1.022 80 S CB 1.978 65.145 63.200 -0.055 0.000 0.940 80 S HN 0.495 nan 8.310 nan 0.000 0.525 81 I N 2.071 122.567 120.570 -0.125 0.000 2.608 81 I HA 0.552 4.727 4.170 0.008 0.000 0.295 81 I C 0.254 176.282 176.117 -0.147 0.000 1.049 81 I CA -0.214 60.981 61.300 -0.175 0.000 1.063 81 I CB 1.774 39.666 38.000 -0.181 0.000 1.248 81 I HN 1.073 nan 8.210 nan 0.000 0.424 82 T N 1.995 116.421 114.554 -0.215 0.000 2.865 82 T HA 0.703 5.058 4.350 0.008 0.000 0.294 82 T C -1.365 173.139 174.700 -0.327 0.000 1.119 82 T CA -0.661 61.351 62.100 -0.147 0.000 1.007 82 T CB 1.972 70.804 68.868 -0.060 0.000 1.225 82 T HN 0.252 nan 8.240 nan 0.000 0.515 83 Y N 0.297 120.590 120.300 -0.012 0.000 2.376 83 Y HA 0.476 5.031 4.550 0.008 0.000 0.340 83 Y C 0.033 175.911 175.900 -0.038 0.000 0.965 83 Y CA -0.965 57.140 58.100 0.008 0.000 1.078 83 Y CB 1.710 40.188 38.460 0.030 0.000 1.193 83 Y HN 0.716 nan 8.280 nan 0.000 0.452 84 D N 2.108 122.581 120.400 0.121 0.000 2.380 84 D HA 0.070 4.715 4.640 0.008 0.000 0.230 84 D C 0.706 176.966 176.300 -0.067 0.000 1.154 84 D CA 0.120 54.141 54.000 0.036 0.000 0.859 84 D CB 1.216 42.066 40.800 0.083 0.000 1.045 84 D HN 0.807 nan 8.370 nan 0.000 0.495 85 T N 1.163 115.549 114.554 -0.280 0.000 3.037 85 T HA -0.062 4.293 4.350 0.008 0.000 0.251 85 T C 1.900 176.432 174.700 -0.280 0.000 1.079 85 T CA -0.209 61.534 62.100 -0.596 0.000 1.067 85 T CB 0.082 68.445 68.868 -0.843 0.000 0.948 85 T HN 0.268 nan 8.240 nan 0.000 0.496 86 L N 2.494 123.616 121.223 -0.169 0.000 2.131 86 L HA -0.003 4.342 4.340 0.008 0.000 0.210 86 L C 2.661 179.399 176.870 -0.221 0.000 1.092 86 L CA 1.373 56.155 54.840 -0.098 0.000 0.759 86 L CB -0.977 41.108 42.059 0.043 0.000 0.903 86 L HN 0.660 nan 8.230 nan 0.000 0.435 87 C N -1.409 117.569 119.300 -0.537 0.000 2.410 87 C HA -0.033 4.432 4.460 0.008 0.000 0.281 87 C C 2.828 177.616 174.990 -0.336 0.000 1.318 87 C CA 0.215 58.656 59.018 -0.962 0.000 1.776 87 C CB -2.260 24.877 27.740 -1.006 0.000 1.942 87 C HN 0.601 nan 8.230 nan 0.000 0.508 88 A N 0.182 122.938 122.820 -0.108 0.000 2.076 88 A HA -0.145 4.180 4.320 0.008 0.000 0.220 88 A C 2.229 179.812 177.584 -0.003 0.000 1.160 88 A CA 1.742 53.787 52.037 0.013 0.000 0.653 88 A CB -0.471 18.617 19.000 0.146 0.000 0.801 88 A HN 0.682 nan 8.150 nan 0.000 0.455 89 Q N 0.101 119.890 119.800 -0.019 0.000 2.435 89 Q HA 0.058 4.403 4.340 0.008 0.000 0.207 89 Q C 0.920 176.947 176.000 0.046 0.000 0.956 89 Q CA 0.471 56.288 55.803 0.023 0.000 0.917 89 Q CB -0.572 28.186 28.738 0.035 0.000 0.997 89 Q HN 0.523 nan 8.270 nan 0.000 0.497 90 S N 1.203 116.924 115.700 0.034 0.000 2.525 90 S HA -0.005 4.470 4.470 0.008 0.000 0.285 90 S C 0.854 175.491 174.600 0.062 0.000 1.283 90 S CA 0.010 58.260 58.200 0.084 0.000 1.072 90 S CB 0.396 63.660 63.200 0.108 0.000 0.867 90 S HN 0.133 nan 8.310 nan 0.000 0.492 91 Q N 2.623 122.464 119.800 0.070 0.000 2.247 91 Q HA 0.218 4.563 4.340 0.008 0.000 0.211 91 Q C -0.116 175.914 176.000 0.051 0.000 0.861 91 Q CA 0.101 55.938 55.803 0.055 0.000 0.949 91 Q CB 0.664 29.437 28.738 0.058 0.000 1.115 91 Q HN 0.785 nan 8.270 nan 0.000 0.507 92 Q N 0.892 120.727 119.800 0.058 0.000 2.323 92 Q HA 0.219 4.564 4.340 0.008 0.000 0.271 92 Q C -1.477 174.555 176.000 0.054 0.000 1.048 92 Q CA -0.461 55.372 55.803 0.050 0.000 0.792 92 Q CB 1.522 30.288 28.738 0.047 0.000 1.280 92 Q HN -0.118 nan 8.270 nan 0.000 0.441 93 D N 2.263 122.689 120.400 0.042 0.000 2.389 93 D HA 0.304 4.949 4.640 0.008 0.000 0.247 93 D C 0.195 176.519 176.300 0.041 0.000 1.128 93 D CA 0.390 54.414 54.000 0.041 0.000 0.884 93 D CB 1.298 42.116 40.800 0.030 0.000 1.194 93 D HN 0.670 nan 8.370 nan 0.000 0.441 94 G N 1.164 109.992 108.800 0.046 0.000 2.531 94 G HA2 0.375 4.340 3.960 0.008 0.000 0.281 94 G HA3 0.375 4.340 3.960 0.008 0.000 0.281 94 G C -1.501 173.417 174.900 0.030 0.000 1.382 94 G CA -0.585 44.537 45.100 0.038 0.000 1.045 94 G HN 0.371 nan 8.290 nan 0.000 0.533 95 P HA 0.211 nan 4.420 nan 0.000 0.257 95 P C 0.155 177.468 177.300 0.022 0.000 1.241 95 P CA -0.159 62.954 63.100 0.021 0.000 0.816 95 P CB 0.170 31.881 31.700 0.018 0.000 1.150 96 C N 1.235 120.551 119.300 0.027 0.000 2.604 96 C HA 0.536 5.001 4.460 0.008 0.000 0.396 96 C C 1.187 176.190 174.990 0.021 0.000 1.282 96 C CA 0.163 59.196 59.018 0.025 0.000 2.292 96 C CB 0.503 28.261 27.740 0.030 0.000 2.633 96 C HN 0.407 nan 8.230 nan 0.000 0.620 97 T N -0.806 113.757 114.554 0.016 0.000 2.887 97 T HA 0.451 4.806 4.350 0.008 0.000 0.292 97 T C -2.280 172.426 174.700 0.010 0.000 1.087 97 T CA -1.242 60.865 62.100 0.013 0.000 1.009 97 T CB 1.300 70.174 68.868 0.010 0.000 1.203 97 T HN 0.279 nan 8.240 nan 0.000 0.518 98 P HA -0.046 nan 4.420 nan 0.000 0.218 98 P C 1.566 178.868 177.300 0.003 0.000 1.148 98 P CA 0.810 63.913 63.100 0.005 0.000 0.822 98 P CB 0.074 31.776 31.700 0.003 0.000 0.784 99 R N -0.045 120.457 120.500 0.003 0.000 2.092 99 R HA -0.080 4.265 4.340 0.008 0.000 0.231 99 R C 0.526 176.827 176.300 0.002 0.000 1.119 99 R CA 1.011 57.112 56.100 0.002 0.000 0.970 99 R CB 0.102 30.404 30.300 0.002 0.000 0.864 99 R HN 0.079 nan 8.270 nan 0.000 0.440 100 R N 0.087 120.589 120.500 0.004 0.000 2.561 100 R HA 0.145 4.490 4.340 0.008 0.000 0.266 100 R C -1.829 174.475 176.300 0.007 0.000 1.091 100 R CA -0.727 55.375 56.100 0.004 0.000 0.927 100 R CB 0.028 30.330 30.300 0.003 0.000 1.240 100 R HN 0.099 nan 8.270 nan 0.000 0.449 101 C N 3.962 123.265 119.300 0.005 0.000 2.415 101 C HA 0.528 4.993 4.460 0.008 0.000 0.369 101 C C 0.295 175.293 174.990 0.014 0.000 1.279 101 C CA -0.510 58.514 59.018 0.009 0.000 1.886 101 C CB -0.585 27.157 27.740 0.002 0.000 2.468 101 C HN 0.673 nan 8.230 nan 0.000 0.553 102 L N 6.279 127.515 121.223 0.021 0.000 3.110 102 L HA 0.341 4.686 4.340 0.008 0.000 0.266 102 L C 1.972 178.863 176.870 0.036 0.000 1.257 102 L CA 0.666 55.521 54.840 0.025 0.000 1.038 102 L CB -0.203 41.868 42.059 0.021 0.000 1.395 102 L HN 1.043 nan 8.230 nan 0.000 0.566 103 G N -0.419 108.405 108.800 0.041 0.000 2.462 103 G HA2 -0.264 3.701 3.960 0.008 0.000 0.220 103 G HA3 -0.264 3.701 3.960 0.008 0.000 0.220 103 G C 1.459 176.414 174.900 0.091 0.000 1.121 103 G CA 1.169 46.304 45.100 0.059 0.000 0.758 103 G HN 0.518 nan 8.290 nan 0.000 0.559 104 S N -0.316 115.437 115.700 0.088 0.000 2.575 104 S HA 0.342 4.817 4.470 0.008 0.000 0.215 104 S C 0.859 175.531 174.600 0.121 0.000 0.966 104 S CA -0.546 57.727 58.200 0.122 0.000 0.911 104 S CB -0.142 63.111 63.200 0.090 0.000 0.780 104 S HN 0.149 nan 8.310 nan 0.000 0.514 105 L N 1.905 123.180 121.223 0.087 0.000 2.380 105 L HA 0.245 4.590 4.340 0.008 0.000 0.273 105 L C 1.475 178.404 176.870 0.098 0.000 1.138 105 L CA -0.507 54.376 54.840 0.072 0.000 0.832 105 L CB 0.929 43.011 42.059 0.038 0.000 1.124 105 L HN 0.036 nan 8.230 nan 0.000 0.454 106 V N 3.885 123.863 119.914 0.106 0.000 2.379 106 V HA -0.113 4.012 4.120 0.008 0.000 0.245 106 V C 0.923 177.017 176.094 -0.000 0.000 1.044 106 V CA 1.164 63.550 62.300 0.143 0.000 1.036 106 V CB -0.164 31.743 31.823 0.140 0.000 0.664 106 V HN 0.486 nan 8.190 nan 0.000 0.453 107 L N 0.569 121.769 121.223 -0.039 0.000 2.317 107 L HA 0.429 4.774 4.340 0.008 0.000 0.281 107 L C -1.792 175.062 176.870 -0.027 0.000 1.024 107 L CA -1.611 53.183 54.840 -0.077 0.000 0.810 107 L CB 1.220 43.223 42.059 -0.093 0.000 1.240 107 L HN 0.186 nan 8.230 nan 0.000 0.427 123 E N 0.178 120.382 120.200 0.007 0.000 2.204 123 E HA -0.133 4.222 4.350 0.008 0.000 0.194 123 E C 1.920 178.526 176.600 0.010 0.000 0.989 123 E CA 1.548 57.951 56.400 0.005 0.000 0.824 123 E CB -0.004 29.698 29.700 0.004 0.000 0.756 123 E HN 0.548 nan 8.360 nan 0.000 0.477 124 Q N 0.575 120.383 119.800 0.013 0.000 2.016 124 Q HA -0.105 4.240 4.340 0.008 0.000 0.200 124 Q C 2.008 178.024 176.000 0.027 0.000 0.978 124 Q CA 1.285 57.099 55.803 0.019 0.000 0.833 124 Q CB -0.372 28.376 28.738 0.016 0.000 0.895 124 Q HN 0.339 nan 8.270 nan 0.000 0.427 125 L N -0.301 120.939 121.223 0.030 0.000 2.012 125 L HA -0.188 4.157 4.340 0.008 0.000 0.210 125 L C 2.094 178.989 176.870 0.042 0.000 1.073 125 L CA 1.302 56.172 54.840 0.051 0.000 0.748 125 L CB -0.397 41.698 42.059 0.059 0.000 0.891 125 L HN 0.388 nan 8.230 nan 0.000 0.431 126 L N -0.143 121.086 121.223 0.009 0.000 2.046 126 L HA -0.200 4.145 4.340 0.008 0.000 0.208 126 L C 2.959 179.821 176.870 -0.014 0.000 1.077 126 L CA 2.165 56.988 54.840 -0.028 0.000 0.747 126 L CB -0.674 41.368 42.059 -0.028 0.000 0.896 126 L HN 0.449 nan 8.230 nan 0.000 0.432 127 S N -2.098 113.608 115.700 0.011 0.000 2.406 127 S HA -0.194 4.281 4.470 0.008 0.000 0.228 127 S C 1.887 176.519 174.600 0.054 0.000 1.020 127 S CA 0.794 59.010 58.200 0.025 0.000 0.965 127 S CB -0.421 62.793 63.200 0.024 0.000 0.798 127 S HN 0.560 nan 8.310 nan 0.000 0.488 128 Q N 0.835 120.673 119.800 0.065 0.000 2.119 128 Q HA 0.066 4.411 4.340 0.008 0.000 0.201 128 Q C 2.562 178.655 176.000 0.156 0.000 0.972 128 Q CA 1.369 57.233 55.803 0.102 0.000 0.847 128 Q CB -0.475 28.318 28.738 0.090 0.000 0.903 128 Q HN 0.794 nan 8.270 nan 0.000 0.433 129 A N 1.050 123.937 122.820 0.112 0.000 1.873 129 A HA -0.178 4.147 4.320 0.008 0.000 0.215 129 A C 1.967 179.619 177.584 0.114 0.000 1.186 129 A CA 1.149 53.240 52.037 0.090 0.000 0.616 129 A CB -0.352 18.468 19.000 -0.299 0.000 0.823 129 A HN 0.199 nan 8.150 nan 0.000 0.442 130 R N -0.576 119.954 120.500 0.050 0.000 2.091 130 R HA -0.181 4.164 4.340 0.008 0.000 0.238 130 R C 2.045 178.421 176.300 0.128 0.000 1.136 130 R CA 1.737 57.877 56.100 0.066 0.000 0.959 130 R CB -0.498 29.819 30.300 0.028 0.000 0.856 130 R HN 0.735 nan 8.270 nan 0.000 0.437 131 D N 0.032 120.515 120.400 0.138 0.000 2.104 131 D HA -0.225 4.420 4.640 0.008 0.000 0.194 131 D C 1.684 178.109 176.300 0.209 0.000 0.994 131 D CA 1.202 55.295 54.000 0.154 0.000 0.830 131 D CB -0.106 40.781 40.800 0.146 0.000 0.959 131 D HN 0.146 nan 8.370 nan 0.000 0.452 132 F N 0.748 120.790 119.950 0.154 0.000 2.134 132 F HA -0.102 4.430 4.527 0.007 0.000 0.299 132 F C 1.937 177.892 175.800 0.259 0.000 1.097 132 F CA 1.099 59.229 58.000 0.217 0.000 1.264 132 F CB -0.192 38.944 39.000 0.226 0.000 1.001 132 F HN 0.019 nan 8.300 nan 0.000 0.479 133 I N 0.848 121.459 120.570 0.069 0.000 2.226 133 I HA -0.291 3.885 4.170 0.008 0.000 0.245 133 I C 1.963 178.134 176.117 0.090 0.000 1.100 133 I CA 1.158 62.505 61.300 0.078 0.000 1.374 133 I CB -1.684 36.462 38.000 0.243 0.000 1.057 133 I HN 0.213 nan 8.210 nan 0.000 0.413 134 N N 1.134 119.911 118.700 0.128 0.000 2.104 134 N HA -0.210 4.535 4.740 0.008 0.000 0.190 134 N C 1.838 177.295 175.510 -0.088 0.000 1.024 134 N CA 1.238 54.331 53.050 0.072 0.000 0.853 134 N CB -0.410 38.166 38.487 0.148 0.000 1.008 134 N HN 0.500 nan 8.380 nan 0.000 0.424 135 Q N -0.739 119.021 119.800 -0.066 0.000 2.050 135 Q HA -0.177 4.168 4.340 0.008 0.000 0.202 135 Q C 1.801 177.569 176.000 -0.387 0.000 0.980 135 Q CA 1.281 57.040 55.803 -0.073 0.000 0.840 135 Q CB -0.295 28.541 28.738 0.162 0.000 0.898 135 Q HN 0.473 nan 8.270 nan 0.000 0.424 136 Y N 0.151 120.004 120.300 -0.746 0.000 2.114 136 Y HA -0.302 4.252 4.550 0.007 0.000 0.284 136 Y C 1.774 177.155 175.900 -0.864 0.000 1.143 136 Y CA 1.639 59.053 58.100 -1.143 0.000 1.135 136 Y CB -0.470 37.411 38.460 -0.965 0.000 0.980 136 Y HN 0.079 nan 8.280 nan 0.000 0.499 137 Y N -0.898 119.010 120.300 -0.653 0.000 2.274 137 Y HA -0.214 4.342 4.550 0.010 0.000 0.290 137 Y C 3.066 178.631 175.900 -0.557 0.000 1.145 137 Y CA 1.724 59.413 58.100 -0.685 0.000 1.203 137 Y CB -0.798 37.134 38.460 -0.880 0.000 0.984 137 Y HN 0.178 nan 8.280 nan 0.000 0.533 138 S N -0.497 114.991 115.700 -0.352 0.000 2.370 138 S HA -0.229 4.246 4.470 0.008 0.000 0.226 138 S C 2.349 176.775 174.600 -0.290 0.000 1.033 138 S CA 1.679 59.733 58.200 -0.243 0.000 1.011 138 S CB -0.635 62.473 63.200 -0.153 0.000 0.852 138 S HN 0.603 nan 8.310 nan 0.000 0.457 139 S N 1.420 116.846 115.700 -0.458 0.000 2.453 139 S HA -0.003 4.472 4.470 0.008 0.000 0.231 139 S C 1.569 175.913 174.600 -0.428 0.000 1.005 139 S CA 0.882 58.832 58.200 -0.417 0.000 0.949 139 S CB -0.812 62.037 63.200 -0.585 0.000 0.774 139 S HN 0.780 nan 8.310 nan 0.000 0.510 140 I N -2.949 117.270 120.570 -0.586 0.000 3.904 140 I HA 0.426 4.601 4.170 0.008 0.000 0.333 140 I C -0.191 175.761 176.117 -0.274 0.000 1.361 140 I CA -0.562 60.468 61.300 -0.450 0.000 1.116 140 I CB -0.072 37.561 38.000 -0.612 0.000 1.028 140 I HN -0.127 nan 8.210 nan 0.000 0.398 141 K N 1.718 121.982 120.400 -0.226 0.000 3.069 141 K HA -0.155 4.170 4.320 0.008 0.000 0.267 141 K C -0.032 176.516 176.600 -0.087 0.000 1.082 141 K CA 0.505 56.714 56.287 -0.130 0.000 0.782 141 K CB -1.651 30.792 32.500 -0.095 0.000 1.230 141 K HN 0.557 nan 8.250 nan 0.000 0.488 142 R N -0.218 120.235 120.500 -0.079 0.000 2.700 142 R HA 0.135 4.480 4.340 0.008 0.000 0.399 142 R C -0.321 176.019 176.300 0.067 0.000 1.115 142 R CA -0.242 55.877 56.100 0.032 0.000 1.058 142 R CB 0.585 30.964 30.300 0.133 0.000 1.389 142 R HN 0.027 nan 8.270 nan 0.000 0.582 143 S N 0.162 115.865 115.700 0.005 0.000 2.525 143 S HA 0.287 4.762 4.470 0.008 0.000 0.285 143 S C 1.321 176.013 174.600 0.154 0.000 1.283 143 S CA 0.926 59.165 58.200 0.064 0.000 1.072 143 S CB 0.885 64.093 63.200 0.014 0.000 0.867 143 S HN 0.690 nan 8.310 nan 0.000 0.492 144 G N 2.590 111.581 108.800 0.318 0.000 2.176 144 G HA2 -0.300 3.665 3.960 0.008 0.000 0.253 144 G HA3 -0.300 3.665 3.960 0.008 0.000 0.253 144 G C 0.291 175.201 174.900 0.016 0.000 0.979 144 G CA 0.142 45.292 45.100 0.082 0.000 0.641 144 G HN 1.112 nan 8.290 nan 0.000 0.530 145 S N 0.371 116.100 115.700 0.047 0.000 2.614 145 S HA 0.475 4.950 4.470 0.008 0.000 0.265 145 S C 1.643 176.220 174.600 -0.039 0.000 1.303 145 S CA 0.596 58.802 58.200 0.009 0.000 1.000 145 S CB 1.539 64.763 63.200 0.039 0.000 0.935 145 S HN 0.819 nan 8.310 nan 0.000 0.551 146 Q N 1.340 121.119 119.800 -0.034 0.000 2.170 146 Q HA -0.140 4.205 4.340 0.008 0.000 0.203 146 Q C 1.966 177.929 176.000 -0.062 0.000 0.976 146 Q CA 2.021 57.793 55.803 -0.051 0.000 0.858 146 Q CB -1.320 27.401 28.738 -0.028 0.000 0.907 146 Q HN 0.879 nan 8.270 nan 0.000 0.433 147 A N 1.540 124.342 122.820 -0.030 0.000 1.902 147 A HA -0.238 4.087 4.320 0.008 0.000 0.217 147 A C 2.138 179.573 177.584 -0.249 0.000 1.181 147 A CA 1.586 53.616 52.037 -0.012 0.000 0.623 147 A CB -1.215 17.869 19.000 0.139 0.000 0.818 147 A HN 0.731 nan 8.150 nan 0.000 0.443 148 H N -0.545 118.140 119.070 -0.641 0.000 2.321 148 H HA -0.124 4.437 4.556 0.009 0.000 0.300 148 H C 1.847 176.856 175.328 -0.531 0.000 1.087 148 H CA 1.335 56.712 56.048 -1.119 0.000 1.319 148 H CB 0.148 29.462 29.762 -0.747 0.000 1.379 148 H HN 0.449 nan 8.280 nan 0.000 0.501 149 E N 0.763 120.754 120.200 -0.349 0.000 2.106 149 E HA -0.144 4.211 4.350 0.008 0.000 0.192 149 E C 2.077 178.571 176.600 -0.178 0.000 0.984 149 E CA 0.783 57.005 56.400 -0.297 0.000 0.806 149 E CB -0.179 29.393 29.700 -0.213 0.000 0.750 149 E HN 0.683 nan 8.360 nan 0.000 0.458 150 E N 0.567 120.690 120.200 -0.129 0.000 2.106 150 E HA -0.165 4.190 4.350 0.008 0.000 0.192 150 E C 2.167 178.744 176.600 -0.037 0.000 0.984 150 E CA 0.807 57.169 56.400 -0.063 0.000 0.806 150 E CB -0.006 29.678 29.700 -0.027 0.000 0.750 150 E HN -0.067 nan 8.360 nan 0.000 0.458 151 R N 1.072 121.545 120.500 -0.045 0.000 2.075 151 R HA -0.093 4.253 4.340 0.008 0.000 0.232 151 R C 2.054 178.363 176.300 0.016 0.000 1.126 151 R CA 1.111 57.235 56.100 0.040 0.000 0.963 151 R CB -0.503 29.890 30.300 0.154 0.000 0.858 151 R HN 0.135 nan 8.270 nan 0.000 0.435 152 L N 0.200 121.395 121.223 -0.047 0.000 2.012 152 L HA -0.254 4.092 4.340 0.008 0.000 0.210 152 L C 2.613 179.446 176.870 -0.062 0.000 1.073 152 L CA 1.882 56.684 54.840 -0.063 0.000 0.748 152 L CB -0.527 41.451 42.059 -0.134 0.000 0.891 152 L HN 0.343 nan 8.230 nan 0.000 0.431 153 Q N -0.521 119.243 119.800 -0.061 0.000 2.084 153 Q HA -0.275 4.070 4.340 0.008 0.000 0.202 153 Q C 2.158 178.146 176.000 -0.019 0.000 0.978 153 Q CA 1.773 57.551 55.803 -0.043 0.000 0.844 153 Q CB -0.130 28.584 28.738 -0.041 0.000 0.898 153 Q HN 0.498 nan 8.270 nan 0.000 0.426 154 E N 0.205 120.405 120.200 -0.000 0.000 2.077 154 E HA -0.182 4.173 4.350 0.008 0.000 0.193 154 E C 1.962 178.579 176.600 0.029 0.000 0.989 154 E CA 1.235 57.653 56.400 0.030 0.000 0.800 154 E CB 0.151 29.885 29.700 0.058 0.000 0.746 154 E HN 0.124 nan 8.360 nan 0.000 0.452 155 V N 2.411 122.321 119.914 -0.007 0.000 2.295 155 V HA -0.284 3.841 4.120 0.008 0.000 0.246 155 V C 2.376 178.412 176.094 -0.095 0.000 1.049 155 V CA 2.357 64.602 62.300 -0.091 0.000 1.024 155 V CB -0.778 30.881 31.823 -0.274 0.000 0.648 155 V HN 0.470 nan 8.190 nan 0.000 0.447 156 E N 1.290 121.443 120.200 -0.079 0.000 2.106 156 E HA -0.174 4.182 4.350 0.008 0.000 0.192 156 E C 2.186 178.776 176.600 -0.016 0.000 0.984 156 E CA 1.422 57.790 56.400 -0.054 0.000 0.806 156 E CB -0.440 29.229 29.700 -0.051 0.000 0.750 156 E HN 0.532 nan 8.360 nan 0.000 0.458 157 A N 1.907 124.725 122.820 -0.003 0.000 1.930 157 A HA -0.190 4.136 4.320 0.008 0.000 0.217 157 A C 2.103 179.708 177.584 0.036 0.000 1.175 157 A CA 1.297 53.344 52.037 0.015 0.000 0.627 157 A CB -0.362 18.648 19.000 0.018 0.000 0.815 157 A HN 0.200 nan 8.150 nan 0.000 0.443 158 E N -0.283 119.950 120.200 0.055 0.000 2.051 158 E HA -0.135 4.220 4.350 0.008 0.000 0.192 158 E C 2.088 178.739 176.600 0.085 0.000 0.991 158 E CA 1.529 57.986 56.400 0.095 0.000 0.799 158 E CB -0.203 29.592 29.700 0.158 0.000 0.748 158 E HN 0.416 nan 8.360 nan 0.000 0.449 159 V N 1.314 121.265 119.914 0.061 0.000 2.358 159 V HA -0.243 3.882 4.120 0.008 0.000 0.246 159 V C 2.414 178.528 176.094 0.034 0.000 1.047 159 V CA 1.625 63.956 62.300 0.051 0.000 1.035 159 V CB -0.789 31.048 31.823 0.023 0.000 0.658 159 V HN 0.274 nan 8.190 nan 0.000 0.452 160 A N 0.860 123.693 122.820 0.022 0.000 1.884 160 A HA -0.294 4.031 4.320 0.008 0.000 0.219 160 A C 2.536 180.135 177.584 0.024 0.000 1.197 160 A CA 3.026 55.073 52.037 0.018 0.000 0.637 160 A CB -0.869 18.138 19.000 0.012 0.000 0.827 160 A HN 0.702 nan 8.150 nan 0.000 0.450 161 S N -1.995 113.724 115.700 0.032 0.000 2.478 161 S HA -0.027 4.448 4.470 0.008 0.000 0.222 161 S C 1.608 176.233 174.600 0.041 0.000 1.008 161 S CA 1.505 59.726 58.200 0.034 0.000 0.928 161 S CB -0.459 62.763 63.200 0.036 0.000 0.781 161 S HN 0.875 nan 8.310 nan 0.000 0.518 162 T N -3.982 110.602 114.554 0.051 0.000 2.975 162 T HA 0.528 4.883 4.350 0.008 0.000 0.257 162 T C 1.641 176.368 174.700 0.044 0.000 1.003 162 T CA 0.901 63.034 62.100 0.056 0.000 0.932 162 T CB 0.099 69.017 68.868 0.084 0.000 1.087 162 T HN 1.161 nan 8.240 nan 0.000 0.512 163 G N 0.444 109.267 108.800 0.039 0.000 2.253 163 G HA2 -0.235 3.730 3.960 0.008 0.000 0.251 163 G HA3 -0.235 3.730 3.960 0.008 0.000 0.251 163 G C 0.253 175.170 174.900 0.029 0.000 0.998 163 G CA 0.629 45.746 45.100 0.029 0.000 0.621 163 G HN 0.986 nan 8.290 nan 0.000 0.524 164 T N -1.107 113.465 114.554 0.030 0.000 2.716 164 T HA 0.738 5.093 4.350 0.008 0.000 0.286 164 T C -0.923 173.820 174.700 0.072 0.000 1.052 164 T CA 0.341 62.443 62.100 0.004 0.000 1.024 164 T CB 1.573 70.361 68.868 -0.134 0.000 1.349 164 T HN 1.390 nan 8.240 nan 0.000 0.525 165 Y N -0.849 119.312 120.300 -0.232 0.000 2.715 165 Y HA 0.782 5.337 4.550 0.008 0.000 0.331 165 Y C -1.125 174.513 175.900 -0.437 0.000 1.197 165 Y CA -1.192 56.793 58.100 -0.192 0.000 1.079 165 Y CB 0.961 39.400 38.460 -0.035 0.000 1.298 165 Y HN 0.645 nan 8.280 nan 0.000 0.477 166 H N 1.214 120.273 119.070 -0.018 0.000 2.690 166 H HA 0.526 5.087 4.556 0.009 0.000 0.368 166 H C -1.112 174.219 175.328 0.006 0.000 1.150 166 H CA -0.844 55.141 56.048 -0.105 0.000 1.174 166 H CB 2.559 32.315 29.762 -0.009 0.000 1.684 166 H HN 0.612 nan 8.280 nan 0.000 0.538 167 L N 2.374 123.646 121.223 0.083 0.000 2.350 167 L HA 0.354 4.699 4.340 0.008 0.000 0.275 167 L C 1.014 177.946 176.870 0.103 0.000 1.099 167 L CA -0.583 54.330 54.840 0.122 0.000 0.808 167 L CB 0.760 42.865 42.059 0.077 0.000 1.149 167 L HN 0.350 nan 8.230 nan 0.000 0.442 168 R N 1.438 121.984 120.500 0.077 0.000 2.694 168 R HA -0.021 4.324 4.340 0.008 0.000 0.268 168 R C 1.181 177.478 176.300 -0.006 0.000 1.061 168 R CA -0.241 55.875 56.100 0.027 0.000 1.133 168 R CB 0.736 31.032 30.300 -0.005 0.000 1.020 168 R HN 0.691 nan 8.270 nan 0.000 0.475 169 E N 1.351 121.548 120.200 -0.005 0.000 2.086 169 E HA -0.274 4.081 4.350 0.008 0.000 0.200 169 E C 1.431 178.022 176.600 -0.015 0.000 1.012 169 E CA 2.300 58.692 56.400 -0.015 0.000 0.812 169 E CB 0.076 29.772 29.700 -0.007 0.000 0.743 169 E HN 0.684 nan 8.360 nan 0.000 0.453 170 S N -0.241 115.451 115.700 -0.013 0.000 2.428 170 S HA -0.098 4.377 4.470 0.008 0.000 0.230 170 S C 1.732 176.334 174.600 0.003 0.000 1.014 170 S CA 0.906 59.126 58.200 0.033 0.000 0.957 170 S CB -0.153 63.104 63.200 0.095 0.000 0.784 170 S HN 0.334 nan 8.310 nan 0.000 0.499 171 E N 0.928 120.992 120.200 -0.227 0.000 2.110 171 E HA -0.091 4.264 4.350 0.008 0.000 0.193 171 E C 1.980 178.703 176.600 0.205 0.000 0.988 171 E CA 1.188 57.474 56.400 -0.190 0.000 0.804 171 E CB -0.324 29.274 29.700 -0.171 0.000 0.745 171 E HN 0.435 nan 8.360 nan 0.000 0.458 172 L N 0.700 121.955 121.223 0.053 0.000 2.027 172 L HA -0.155 4.191 4.340 0.008 0.000 0.206 172 L C 2.225 179.084 176.870 -0.018 0.000 1.074 172 L CA 1.353 56.167 54.840 -0.043 0.000 0.745 172 L CB -0.355 41.621 42.059 -0.138 0.000 0.898 172 L HN -0.060 nan 8.230 nan 0.000 0.433 173 V N -0.281 119.651 119.914 0.029 0.000 2.255 173 V HA -0.342 3.783 4.120 0.008 0.000 0.247 173 V C 2.359 178.544 176.094 0.151 0.000 1.051 173 V CA 2.311 64.641 62.300 0.051 0.000 1.018 173 V CB -1.005 30.849 31.823 0.052 0.000 0.641 173 V HN 0.589 nan 8.190 nan 0.000 0.445 174 F N 2.036 122.070 119.950 0.140 0.000 2.095 174 F HA -0.078 4.454 4.527 0.007 0.000 0.298 174 F C 2.154 178.098 175.800 0.240 0.000 1.104 174 F CA 1.819 59.955 58.000 0.226 0.000 1.232 174 F CB -0.967 38.239 39.000 0.344 0.000 0.987 174 F HN 0.118 nan 8.300 nan 0.000 0.475 175 G N -0.196 108.668 108.800 0.106 0.000 2.418 175 G HA2 -0.210 3.756 3.960 0.008 0.000 0.217 175 G HA3 -0.210 3.756 3.960 0.008 0.000 0.217 175 G C 1.837 176.603 174.900 -0.223 0.000 1.158 175 G CA 0.903 45.960 45.100 -0.073 0.000 0.771 175 G HN 0.657 nan 8.290 nan 0.000 0.545 176 A N 0.858 123.580 122.820 -0.164 0.000 1.908 176 A HA -0.036 4.289 4.320 0.008 0.000 0.218 176 A C 2.312 179.892 177.584 -0.007 0.000 1.181 176 A CA 2.045 53.996 52.037 -0.144 0.000 0.627 176 A CB -0.365 18.577 19.000 -0.096 0.000 0.818 176 A HN 0.390 nan 8.150 nan 0.000 0.445 177 K N -1.191 119.245 120.400 0.061 0.000 2.097 177 K HA -0.155 4.170 4.320 0.008 0.000 0.205 177 K C 2.342 179.018 176.600 0.127 0.000 1.050 177 K CA 1.467 57.905 56.287 0.253 0.000 0.938 177 K CB -0.101 32.598 32.500 0.331 0.000 0.718 177 K HN 0.440 nan 8.250 nan 0.000 0.442 178 Q N 0.717 120.409 119.800 -0.181 0.000 2.119 178 Q HA -0.044 4.301 4.340 0.008 0.000 0.201 178 Q C 1.831 177.689 176.000 -0.238 0.000 0.972 178 Q CA 1.642 57.233 55.803 -0.354 0.000 0.847 178 Q CB -0.162 28.196 28.738 -0.633 0.000 0.903 178 Q HN 0.320 nan 8.270 nan 0.000 0.433 179 A N -0.676 122.003 122.820 -0.235 0.000 1.930 179 A HA -0.172 4.153 4.320 0.008 0.000 0.217 179 A C 1.813 179.403 177.584 0.010 0.000 1.175 179 A CA 1.378 53.222 52.037 -0.321 0.000 0.627 179 A CB -1.150 17.341 19.000 -0.848 0.000 0.815 179 A HN 0.689 nan 8.150 nan 0.000 0.443 180 W N 1.032 122.340 121.300 0.014 0.000 2.354 180 W HA -0.146 4.517 4.660 0.006 0.000 0.315 180 W C 2.354 178.857 176.519 -0.026 0.000 1.206 180 W CA 1.593 59.003 57.345 0.108 0.000 1.290 180 W CB -0.778 28.738 29.460 0.094 0.000 1.152 180 W HN 0.368 nan 8.180 nan 0.000 0.489 181 R N 0.329 120.767 120.500 -0.104 0.000 2.117 181 R HA -0.218 4.127 4.340 0.008 0.000 0.243 181 R C 1.574 177.726 176.300 -0.248 0.000 1.143 181 R CA 1.961 57.783 56.100 -0.462 0.000 0.968 181 R CB -0.616 29.100 30.300 -0.974 0.000 0.863 181 R HN 0.105 nan 8.270 nan 0.000 0.444 182 N N 0.129 118.737 118.700 -0.152 0.000 2.467 182 N HA 0.023 4.768 4.740 0.008 0.000 0.184 182 N C -0.452 175.028 175.510 -0.050 0.000 1.106 182 N CA 0.703 53.687 53.050 -0.111 0.000 0.892 182 N CB 0.460 38.884 38.487 -0.106 0.000 0.969 182 N HN 0.193 nan 8.380 nan 0.000 0.454 183 A N 1.699 124.542 122.820 0.038 0.000 2.410 183 A HA 0.297 4.622 4.320 0.008 0.000 0.292 183 A C -1.333 176.254 177.584 0.005 0.000 1.232 183 A CA -1.034 51.039 52.037 0.059 0.000 0.893 183 A CB 0.414 19.509 19.000 0.158 0.000 1.131 183 A HN -0.010 nan 8.150 nan 0.000 0.530 184 P HA -0.103 nan 4.420 nan 0.000 0.222 184 P C 1.133 178.383 177.300 -0.083 0.000 1.147 184 P CA 1.107 64.157 63.100 -0.084 0.000 0.790 184 P CB 0.176 31.789 31.700 -0.145 0.000 0.780 185 R N -2.237 118.180 120.500 -0.138 0.000 2.317 185 R HA 0.132 4.477 4.340 0.008 0.000 0.208 185 R C 0.292 176.586 176.300 -0.010 0.000 0.914 185 R CA -0.083 55.933 56.100 -0.141 0.000 1.060 185 R CB -0.360 29.658 30.300 -0.469 0.000 1.015 185 R HN 0.170 nan 8.270 nan 0.000 0.498 186 C N 0.511 119.809 119.300 -0.004 0.000 2.265 186 C HA 0.220 4.685 4.460 0.008 0.000 0.332 186 C C 1.877 176.833 174.990 -0.057 0.000 1.248 186 C CA -0.690 58.353 59.018 0.041 0.000 1.727 186 C CB 0.435 28.275 27.740 0.167 0.000 2.348 186 C HN 0.272 nan 8.230 nan 0.000 0.519 187 V N 6.031 125.861 119.914 -0.140 0.000 3.380 187 V HA 0.171 4.296 4.120 0.008 0.000 0.268 187 V C 1.835 177.949 176.094 0.034 0.000 1.168 187 V CA 2.153 64.276 62.300 -0.296 0.000 1.156 187 V CB -0.173 31.493 31.823 -0.261 0.000 0.785 187 V HN 1.078 nan 8.190 nan 0.000 0.487 188 G N -0.748 108.112 108.800 0.100 0.000 3.314 188 G HA2 0.029 3.994 3.960 0.008 0.000 0.238 188 G HA3 0.029 3.994 3.960 0.008 0.000 0.238 188 G C 1.281 176.240 174.900 0.098 0.000 1.184 188 G CA -0.315 44.864 45.100 0.131 0.000 0.806 188 G HN 0.435 nan 8.290 nan 0.000 0.536 189 R N -0.184 120.297 120.500 -0.032 0.000 2.285 189 R HA 0.127 4.472 4.340 0.008 0.000 0.213 189 R C 2.013 177.901 176.300 -0.686 0.000 1.068 189 R CA 0.156 55.951 56.100 -0.509 0.000 1.004 189 R CB -0.173 29.790 30.300 -0.561 0.000 0.873 189 R HN 0.408 nan 8.270 nan 0.000 0.467 190 I N 1.043 121.387 120.570 -0.377 0.000 2.530 190 I HA -0.269 3.906 4.170 0.008 0.000 0.257 190 I C 1.299 177.340 176.117 -0.128 0.000 1.179 190 I CA 1.291 62.527 61.300 -0.107 0.000 1.440 190 I CB 0.141 38.179 38.000 0.064 0.000 1.087 190 I HN 0.225 nan 8.210 nan 0.000 0.440 191 Q N 0.307 119.972 119.800 -0.225 0.000 2.403 191 Q HA -0.104 4.241 4.340 0.008 0.000 0.203 191 Q C 1.636 177.249 176.000 -0.645 0.000 0.932 191 Q CA 0.384 56.046 55.803 -0.234 0.000 0.945 191 Q CB -0.177 28.585 28.738 0.040 0.000 1.045 191 Q HN 0.774 nan 8.270 nan 0.000 0.511 192 W N -0.163 120.502 121.300 -1.058 0.000 2.350 192 W HA -0.085 4.582 4.660 0.011 0.000 0.289 192 W C 1.139 177.348 176.519 -0.517 0.000 1.215 192 W CA 1.172 57.671 57.345 -1.409 0.000 1.236 192 W CB -1.162 27.672 29.460 -1.043 0.000 1.130 192 W HN 0.081 nan 8.180 nan 0.000 0.541 193 G N 1.077 109.158 108.800 -1.198 0.000 2.813 193 G HA2 -0.131 3.834 3.960 0.008 0.000 0.209 193 G HA3 -0.131 3.834 3.960 0.008 0.000 0.209 193 G C 0.747 175.410 174.900 -0.396 0.000 1.150 193 G CA -0.142 44.336 45.100 -1.037 0.000 0.785 193 G HN 0.227 nan 8.290 nan 0.000 0.535 194 K N 0.349 120.617 120.400 -0.219 0.000 2.423 194 K HA 0.504 4.829 4.320 0.008 0.000 0.234 194 K C -1.651 175.058 176.600 0.181 0.000 1.051 194 K CA -0.674 55.606 56.287 -0.011 0.000 1.021 194 K CB 0.364 32.881 32.500 0.028 0.000 1.474 194 K HN 0.072 nan 8.250 nan 0.000 0.474 195 L N 2.898 124.212 121.223 0.151 0.000 2.439 195 L HA 0.344 4.689 4.340 0.008 0.000 0.270 195 L C -1.241 175.624 176.870 -0.009 0.000 0.972 195 L CA -0.399 54.549 54.840 0.180 0.000 0.836 195 L CB 1.940 44.189 42.059 0.317 0.000 1.255 195 L HN 0.397 nan 8.230 nan 0.000 0.404 196 Q N 2.871 122.606 119.800 -0.109 0.000 2.296 196 Q HA 0.459 4.804 4.340 0.008 0.000 0.263 196 Q C -1.283 174.355 176.000 -0.604 0.000 1.026 196 Q CA 0.122 55.678 55.803 -0.411 0.000 0.912 196 Q CB 1.044 29.410 28.738 -0.620 0.000 1.198 196 Q HN 0.532 nan 8.270 nan 0.000 0.407 197 V N 6.449 126.039 119.914 -0.539 0.000 2.318 197 V HA 0.328 4.453 4.120 0.008 0.000 0.271 197 V C -0.641 175.142 176.094 -0.518 0.000 1.030 197 V CA -0.557 61.491 62.300 -0.421 0.000 0.844 197 V CB -0.044 31.652 31.823 -0.212 0.000 1.015 197 V HN 0.597 nan 8.190 nan 0.000 0.460 198 F N 2.693 122.515 119.950 -0.213 0.000 2.424 198 F HA 0.358 4.887 4.527 0.003 0.000 0.356 198 F C 0.669 176.302 175.800 -0.279 0.000 1.110 198 F CA -0.805 57.058 58.000 -0.228 0.000 1.161 198 F CB 0.710 39.575 39.000 -0.224 0.000 1.115 198 F HN 0.386 nan 8.300 nan 0.000 0.507 199 D N 3.060 123.421 120.400 -0.065 0.000 2.347 199 D HA 0.420 5.065 4.640 0.008 0.000 0.235 199 D C -0.135 175.990 176.300 -0.290 0.000 1.149 199 D CA 0.011 53.903 54.000 -0.179 0.000 0.850 199 D CB 1.342 42.080 40.800 -0.105 0.000 1.061 199 D HN 0.642 nan 8.370 nan 0.000 0.487 200 A N 4.618 127.107 122.820 -0.551 0.000 2.701 200 A HA 0.169 4.495 4.320 0.008 0.000 0.297 200 A C 1.423 178.712 177.584 -0.492 0.000 1.197 200 A CA -0.406 51.087 52.037 -0.907 0.000 0.963 200 A CB 0.052 17.942 19.000 -1.851 0.000 1.175 200 A HN 0.535 nan 8.150 nan 0.000 0.531 201 R N 0.561 120.905 120.500 -0.260 0.000 2.339 201 R HA -0.066 4.279 4.340 0.008 0.000 0.199 201 R C 0.566 176.824 176.300 -0.069 0.000 1.018 201 R CA 1.137 57.160 56.100 -0.127 0.000 1.036 201 R CB 0.087 30.366 30.300 -0.034 0.000 0.899 201 R HN 0.668 nan 8.270 nan 0.000 0.473 202 D N -0.869 119.508 120.400 -0.038 0.000 2.339 202 D HA -0.058 4.587 4.640 0.008 0.000 0.217 202 D C 0.325 176.690 176.300 0.108 0.000 1.050 202 D CA -0.276 53.751 54.000 0.045 0.000 0.856 202 D CB -0.518 40.330 40.800 0.081 0.000 0.922 202 D HN -0.032 nan 8.370 nan 0.000 0.518 203 C N 1.828 121.182 119.300 0.090 0.000 2.634 203 C HA 0.340 4.805 4.460 0.008 0.000 0.418 203 C C 1.602 176.754 174.990 0.270 0.000 1.373 203 C CA 0.549 59.705 59.018 0.230 0.000 1.756 203 C CB -0.625 27.286 27.740 0.284 0.000 2.589 203 C HN 0.465 nan 8.230 nan 0.000 0.602 204 S N 2.480 118.369 115.700 0.316 0.000 2.780 204 S HA 0.319 4.794 4.470 0.008 0.000 0.248 204 S C -0.045 174.709 174.600 0.257 0.000 1.036 204 S CA 0.177 58.573 58.200 0.327 0.000 1.061 204 S CB -0.205 63.117 63.200 0.203 0.000 1.037 204 S HN 1.194 nan 8.310 nan 0.000 0.584 205 S N -0.418 115.439 115.700 0.261 0.000 2.625 205 S HA 0.819 5.294 4.470 0.008 0.000 0.271 205 S C 0.820 175.501 174.600 0.135 0.000 1.161 205 S CA -0.320 57.970 58.200 0.151 0.000 0.820 205 S CB 0.919 64.188 63.200 0.115 0.000 1.137 205 S HN 0.464 nan 8.310 nan 0.000 0.470 206 A N 0.797 123.669 122.820 0.086 0.000 1.902 206 A HA -0.069 4.256 4.320 0.008 0.000 0.217 206 A C 2.134 179.701 177.584 -0.028 0.000 1.181 206 A CA 2.225 54.306 52.037 0.073 0.000 0.623 206 A CB -1.325 17.789 19.000 0.190 0.000 0.818 206 A HN 0.906 nan 8.150 nan 0.000 0.443 207 Q N 0.267 120.125 119.800 0.096 0.000 2.077 207 Q HA -0.232 4.113 4.340 0.008 0.000 0.206 207 Q C 1.901 177.893 176.000 -0.013 0.000 0.989 207 Q CA 2.518 58.335 55.803 0.023 0.000 0.853 207 Q CB -0.444 28.389 28.738 0.158 0.000 0.907 207 Q HN 0.764 nan 8.270 nan 0.000 0.418 208 E N -0.977 119.262 120.200 0.065 0.000 2.106 208 E HA -0.167 4.188 4.350 0.008 0.000 0.192 208 E C 1.915 178.643 176.600 0.215 0.000 0.984 208 E CA 1.143 57.609 56.400 0.111 0.000 0.806 208 E CB -0.108 29.697 29.700 0.176 0.000 0.750 208 E HN 0.483 nan 8.360 nan 0.000 0.458 209 M N -0.128 119.569 119.600 0.162 0.000 2.149 209 M HA -0.160 4.325 4.480 0.008 0.000 0.261 209 M C 2.109 178.473 176.300 0.106 0.000 1.064 209 M CA 1.321 56.686 55.300 0.110 0.000 1.102 209 M CB -0.377 32.057 32.600 -0.275 0.000 1.369 209 M HN 0.184 nan 8.290 nan 0.000 0.408 210 F N 1.390 121.155 119.950 -0.309 0.000 2.075 210 F HA -0.189 4.344 4.527 0.011 0.000 0.297 210 F C 2.369 178.064 175.800 -0.175 0.000 1.113 210 F CA 1.978 59.730 58.000 -0.414 0.000 1.218 210 F CB -0.873 37.551 39.000 -0.960 0.000 0.984 210 F HN 0.049 nan 8.300 nan 0.000 0.472 211 T N -0.185 114.225 114.554 -0.240 0.000 2.635 211 T HA -0.294 4.061 4.350 0.008 0.000 0.267 211 T C 1.758 176.312 174.700 -0.243 0.000 1.040 211 T CA 2.135 64.057 62.100 -0.297 0.000 1.156 211 T CB -0.948 67.778 68.868 -0.237 0.000 0.863 211 T HN 0.289 nan 8.240 nan 0.000 0.430 212 Y N 0.939 121.193 120.300 -0.076 0.000 2.151 212 Y HA -0.076 4.478 4.550 0.007 0.000 0.284 212 Y C 2.260 178.121 175.900 -0.064 0.000 1.166 212 Y CA 0.581 58.650 58.100 -0.051 0.000 1.163 212 Y CB -0.607 37.914 38.460 0.101 0.000 0.974 212 Y HN 0.225 nan 8.280 nan 0.000 0.511 213 I N -1.834 118.808 120.570 0.121 0.000 2.252 213 I HA -0.323 3.852 4.170 0.008 0.000 0.245 213 I C 2.278 178.334 176.117 -0.102 0.000 1.102 213 I CA 0.843 62.160 61.300 0.028 0.000 1.385 213 I CB -0.424 37.590 38.000 0.023 0.000 1.064 213 I HN 0.250 nan 8.210 nan 0.000 0.414 214 C N 0.662 119.784 119.300 -0.297 0.000 2.429 214 C HA -0.127 4.338 4.460 0.008 0.000 0.277 214 C C 2.625 177.518 174.990 -0.162 0.000 1.262 214 C CA 0.730 59.567 59.018 -0.302 0.000 1.733 214 C CB -1.394 26.048 27.740 -0.498 0.000 2.010 214 C HN 0.543 nan 8.230 nan 0.000 0.483 215 N N 0.151 118.747 118.700 -0.174 0.000 2.069 215 N HA -0.166 4.579 4.740 0.008 0.000 0.191 215 N C 1.431 176.860 175.510 -0.136 0.000 1.031 215 N CA 1.668 54.613 53.050 -0.174 0.000 0.852 215 N CB -0.879 37.452 38.487 -0.261 0.000 1.018 215 N HN 0.750 nan 8.380 nan 0.000 0.423 216 H N 0.480 119.428 119.070 -0.203 0.000 2.290 216 H HA 0.004 4.566 4.556 0.011 0.000 0.298 216 H C 2.156 177.509 175.328 0.041 0.000 1.087 216 H CA 1.782 57.777 56.048 -0.088 0.000 1.291 216 H CB -0.121 29.634 29.762 -0.012 0.000 1.369 216 H HN 0.113 nan 8.280 nan 0.000 0.492 217 I N 0.576 121.283 120.570 0.227 0.000 2.208 217 I HA -0.281 3.894 4.170 0.008 0.000 0.245 217 I C 2.412 178.596 176.117 0.112 0.000 1.097 217 I CA 1.484 62.878 61.300 0.156 0.000 1.363 217 I CB -0.242 37.778 38.000 0.033 0.000 1.051 217 I HN 0.327 nan 8.210 nan 0.000 0.413 218 K N -0.084 120.350 120.400 0.058 0.000 2.002 218 K HA -0.238 4.087 4.320 0.008 0.000 0.209 218 K C 2.245 178.886 176.600 0.068 0.000 1.048 218 K CA 1.818 58.128 56.287 0.038 0.000 0.930 218 K CB -0.487 32.013 32.500 0.000 0.000 0.714 218 K HN 0.236 nan 8.250 nan 0.000 0.438 219 Y N 1.512 121.807 120.300 -0.009 0.000 2.128 219 Y HA -0.306 4.246 4.550 0.003 0.000 0.284 219 Y C 2.277 178.226 175.900 0.082 0.000 1.154 219 Y CA 1.763 59.886 58.100 0.039 0.000 1.149 219 Y CB -0.320 38.181 38.460 0.067 0.000 0.976 219 Y HN 0.077 nan 8.280 nan 0.000 0.505 220 A N -0.948 122.022 122.820 0.250 0.000 1.898 220 A HA -0.159 4.166 4.320 0.008 0.000 0.216 220 A C 2.195 179.850 177.584 0.118 0.000 1.181 220 A CA 2.217 54.382 52.037 0.214 0.000 0.620 220 A CB -1.229 17.953 19.000 0.302 0.000 0.819 220 A HN 0.521 nan 8.150 nan 0.000 0.442 221 T N -0.395 114.217 114.554 0.097 0.000 2.812 221 T HA -0.068 4.287 4.350 0.008 0.000 0.264 221 T C 1.090 175.800 174.700 0.018 0.000 1.042 221 T CA 1.107 63.253 62.100 0.077 0.000 1.140 221 T CB -0.384 68.526 68.868 0.070 0.000 0.870 221 T HN 0.657 nan 8.240 nan 0.000 0.445 222 N N 1.295 119.975 118.700 -0.033 0.000 2.716 222 N HA -0.268 4.477 4.740 0.008 0.000 0.250 222 N C -0.304 175.179 175.510 -0.045 0.000 1.033 222 N CA 0.590 53.593 53.050 -0.080 0.000 0.727 222 N CB -1.425 36.970 38.487 -0.153 0.000 0.950 222 N HN 0.506 nan 8.380 nan 0.000 0.541 223 R N -2.407 118.080 120.500 -0.023 0.000 3.627 223 R HA -0.205 4.140 4.340 0.008 0.000 0.281 223 R C 1.264 177.552 176.300 -0.020 0.000 1.140 223 R CA 1.122 57.211 56.100 -0.019 0.000 0.761 223 R CB -2.047 28.238 30.300 -0.026 0.000 1.181 223 R HN 1.019 nan 8.270 nan 0.000 0.472 224 G N -0.429 108.368 108.800 -0.004 0.000 2.232 224 G HA2 -0.317 3.648 3.960 0.008 0.000 0.226 224 G HA3 -0.317 3.648 3.960 0.008 0.000 0.226 224 G C -0.054 174.838 174.900 -0.012 0.000 0.996 224 G CA 0.061 45.160 45.100 -0.002 0.000 0.626 224 G HN 0.370 nan 8.290 nan 0.000 0.509 225 N N 1.325 120.006 118.700 -0.032 0.000 3.034 225 N HA 0.460 5.205 4.740 0.008 0.000 0.265 225 N C 0.301 175.790 175.510 -0.035 0.000 1.166 225 N CA -0.406 52.610 53.050 -0.058 0.000 1.081 225 N CB -0.237 38.209 38.487 -0.069 0.000 1.378 225 N HN 0.204 nan 8.380 nan 0.000 0.520 226 L N 1.986 123.216 121.223 0.012 0.000 2.485 226 L HA 0.217 4.562 4.340 0.008 0.000 0.275 226 L C 0.815 177.818 176.870 0.221 0.000 1.207 226 L CA 0.698 55.624 54.840 0.144 0.000 0.855 226 L CB 0.293 42.528 42.059 0.293 0.000 1.114 226 L HN 0.300 nan 8.230 nan 0.000 0.485 227 R N 1.424 122.059 120.500 0.224 0.000 2.513 227 R HA 0.428 4.773 4.340 0.008 0.000 0.301 227 R C -0.598 175.878 176.300 0.293 0.000 0.968 227 R CA -0.650 55.603 56.100 0.256 0.000 0.872 227 R CB 1.662 32.000 30.300 0.063 0.000 1.177 227 R HN 0.579 nan 8.270 nan 0.000 0.444 228 S N 1.537 117.407 115.700 0.283 0.000 2.549 228 S HA 0.429 4.904 4.470 0.008 0.000 0.286 228 S C -0.194 174.461 174.600 0.091 0.000 1.314 228 S CA -0.121 58.142 58.200 0.103 0.000 1.062 228 S CB 1.124 64.341 63.200 0.029 0.000 0.865 228 S HN 0.704 nan 8.310 nan 0.000 0.498 229 A N 2.621 125.458 122.820 0.028 0.000 2.612 229 A HA 0.822 5.147 4.320 0.008 0.000 0.293 229 A C -1.300 176.323 177.584 0.064 0.000 1.075 229 A CA -0.657 51.343 52.037 -0.061 0.000 0.680 229 A CB 1.185 20.085 19.000 -0.166 0.000 1.279 229 A HN 0.790 nan 8.150 nan 0.000 0.411 230 I N 0.397 120.986 120.570 0.033 0.000 2.722 230 I HA 0.620 4.795 4.170 0.008 0.000 0.295 230 I C -1.121 175.104 176.117 0.180 0.000 1.161 230 I CA -0.150 61.291 61.300 0.235 0.000 1.032 230 I CB 2.423 40.517 38.000 0.157 0.000 1.244 230 I HN 0.615 nan 8.210 nan 0.000 0.421 231 T N 6.250 120.956 114.554 0.252 0.000 2.779 231 T HA 0.461 4.816 4.350 0.008 0.000 0.280 231 T C -0.716 173.798 174.700 -0.309 0.000 0.987 231 T CA -0.368 61.720 62.100 -0.020 0.000 0.966 231 T CB 1.541 70.399 68.868 -0.017 0.000 0.933 231 T HN 0.260 nan 8.240 nan 0.000 0.442 232 V N 5.119 124.763 119.914 -0.449 0.000 2.328 232 V HA 0.464 4.589 4.120 0.008 0.000 0.278 232 V C -0.427 175.338 176.094 -0.548 0.000 1.021 232 V CA -0.799 61.247 62.300 -0.425 0.000 0.838 232 V CB 0.037 31.581 31.823 -0.465 0.000 0.999 232 V HN 0.726 nan 8.190 nan 0.000 0.447 233 F N 5.325 125.179 119.950 -0.160 0.000 2.362 233 F HA 0.504 5.037 4.527 0.010 0.000 0.311 233 F C -1.790 173.888 175.800 -0.204 0.000 1.161 233 F CA -2.460 55.361 58.000 -0.299 0.000 1.085 233 F CB 0.146 38.939 39.000 -0.346 0.000 1.311 233 F HN 0.286 nan 8.300 nan 0.000 0.524 234 P HA 0.003 nan 4.420 nan 0.000 0.266 234 P C -1.014 176.300 177.300 0.024 0.000 1.195 234 P CA -0.217 62.803 63.100 -0.134 0.000 0.768 234 P CB 0.242 31.764 31.700 -0.297 0.000 0.838 235 Q N 2.879 122.635 119.800 -0.072 0.000 2.492 235 Q HA 0.119 4.464 4.340 0.008 0.000 0.238 235 Q C 0.187 176.097 176.000 -0.150 0.000 1.045 235 Q CA -0.548 54.994 55.803 -0.435 0.000 0.934 235 Q CB 0.698 28.916 28.738 -0.867 0.000 1.276 235 Q HN 0.327 nan 8.270 nan 0.000 0.521 236 R N 0.128 120.523 120.500 -0.176 0.000 2.623 236 R HA 0.316 4.662 4.340 0.008 0.000 0.271 236 R C -1.220 175.031 176.300 -0.082 0.000 1.043 236 R CA 0.590 56.647 56.100 -0.072 0.000 1.083 236 R CB 0.315 30.563 30.300 -0.086 0.000 0.974 236 R HN 0.692 nan 8.270 nan 0.000 0.436 237 A N 5.435 128.243 122.820 -0.021 0.000 2.401 237 A HA 0.526 4.851 4.320 0.008 0.000 0.310 237 A C -2.448 175.130 177.584 -0.009 0.000 1.075 237 A CA -1.892 50.136 52.037 -0.014 0.000 0.746 237 A CB 1.354 20.373 19.000 0.032 0.000 1.277 237 A HN 0.661 nan 8.150 nan 0.000 0.425 238 P HA 0.099 nan 4.420 nan 0.000 0.256 238 P C 1.004 178.306 177.300 0.004 0.000 1.173 238 P CA 1.899 64.996 63.100 -0.004 0.000 0.768 238 P CB 0.022 31.724 31.700 0.002 0.000 0.758 239 G N 2.223 111.023 108.800 0.000 0.000 2.212 239 G HA2 -0.285 3.680 3.960 0.008 0.000 0.267 239 G HA3 -0.285 3.680 3.960 0.008 0.000 0.267 239 G C 0.320 175.222 174.900 0.004 0.000 1.002 239 G CA 0.070 45.171 45.100 0.003 0.000 0.729 239 G HN 0.787 nan 8.290 nan 0.000 0.517 240 R N 0.398 120.901 120.500 0.005 0.000 2.670 240 R HA 0.614 4.959 4.340 0.008 0.000 0.289 240 R C 0.753 177.052 176.300 -0.002 0.000 0.965 240 R CA 0.123 56.226 56.100 0.005 0.000 0.899 240 R CB 1.076 31.388 30.300 0.019 0.000 1.173 240 R HN 0.371 nan 8.270 nan 0.000 0.456 241 G N 1.768 110.556 108.800 -0.020 0.000 2.636 241 G HA2 0.101 4.066 3.960 0.008 0.000 0.246 241 G HA3 0.101 4.066 3.960 0.008 0.000 0.246 241 G C -0.589 174.285 174.900 -0.043 0.000 1.216 241 G CA -0.322 44.759 45.100 -0.031 0.000 0.854 241 G HN 0.582 nan 8.290 nan 0.000 0.572 242 D N -0.549 119.838 120.400 -0.022 0.000 2.253 242 D HA 0.339 4.984 4.640 0.008 0.000 0.249 242 D C -0.210 176.074 176.300 -0.027 0.000 1.049 242 D CA -0.060 53.959 54.000 0.032 0.000 0.929 242 D CB 1.103 41.937 40.800 0.057 0.000 1.176 242 D HN 0.102 nan 8.370 nan 0.000 0.437 243 F N 1.463 121.430 119.950 0.029 0.000 2.467 243 F HA 0.275 4.808 4.527 0.010 0.000 0.362 243 F C 1.107 176.923 175.800 0.026 0.000 1.090 243 F CA 0.082 58.084 58.000 0.003 0.000 1.202 243 F CB 0.539 39.533 39.000 -0.010 0.000 1.113 243 F HN -0.204 nan 8.300 nan 0.000 0.541 244 R N 3.906 124.508 120.500 0.171 0.000 2.604 244 R HA 0.493 4.838 4.340 0.008 0.000 0.281 244 R C -1.161 175.264 176.300 0.208 0.000 1.020 244 R CA -0.872 55.347 56.100 0.197 0.000 0.899 244 R CB 2.215 32.665 30.300 0.250 0.000 1.205 244 R HN 0.618 nan 8.270 nan 0.000 0.450 245 I N 2.209 122.885 120.570 0.177 0.000 2.304 245 I HA 0.148 4.324 4.170 0.008 0.000 0.291 245 I C 0.583 176.886 176.117 0.311 0.000 1.018 245 I CA -0.363 61.044 61.300 0.178 0.000 1.260 245 I CB 1.002 39.053 38.000 0.085 0.000 1.390 245 I HN 0.516 nan 8.210 nan 0.000 0.475 246 W N 3.592 124.923 121.300 0.051 0.000 2.418 246 W HA -0.053 4.612 4.660 0.008 0.000 0.292 246 W C 0.957 177.587 176.519 0.184 0.000 1.213 246 W CA 0.056 57.499 57.345 0.163 0.000 1.283 246 W CB -0.810 28.744 29.460 0.157 0.000 1.119 246 W HN 0.406 nan 8.180 nan 0.000 0.542 247 N N 0.119 118.984 118.700 0.275 0.000 2.441 247 N HA -0.006 4.739 4.740 0.008 0.000 0.251 247 N C 1.305 176.878 175.510 0.105 0.000 1.242 247 N CA 0.919 54.056 53.050 0.146 0.000 0.898 247 N CB 0.657 39.163 38.487 0.032 0.000 1.100 247 N HN -0.081 nan 8.380 nan 0.000 0.443 248 S N 0.679 116.437 115.700 0.096 0.000 2.436 248 S HA -0.021 4.455 4.470 0.008 0.000 0.228 248 S C 0.325 174.921 174.600 -0.007 0.000 1.014 248 S CA 0.575 58.813 58.200 0.063 0.000 0.950 248 S CB 0.055 63.327 63.200 0.120 0.000 0.784 248 S HN 0.648 nan 8.310 nan 0.000 0.504 249 Q N -0.640 119.142 119.800 -0.029 0.000 2.451 249 Q HA 0.518 4.863 4.340 0.008 0.000 0.281 249 Q C 0.255 176.172 176.000 -0.138 0.000 1.099 249 Q CA -0.620 55.123 55.803 -0.100 0.000 0.806 249 Q CB 1.850 30.551 28.738 -0.061 0.000 1.419 249 Q HN 0.101 nan 8.270 nan 0.000 0.427 250 L N 0.029 121.143 121.223 -0.181 0.000 2.201 250 L HA 0.014 4.359 4.340 0.008 0.000 0.212 250 L C 0.320 177.041 176.870 -0.249 0.000 1.105 250 L CA 0.783 55.516 54.840 -0.180 0.000 0.775 250 L CB 0.068 42.016 42.059 -0.184 0.000 0.913 250 L HN 0.258 nan 8.230 nan 0.000 0.440 251 V N 0.610 120.288 119.914 -0.395 0.000 2.483 251 V HA 0.515 4.641 4.120 0.008 0.000 0.297 251 V C -0.309 175.274 176.094 -0.851 0.000 1.027 251 V CA -0.717 61.166 62.300 -0.695 0.000 0.855 251 V CB 1.856 33.071 31.823 -1.015 0.000 0.995 251 V HN 0.152 nan 8.190 nan 0.000 0.424 252 R N 2.687 122.800 120.500 -0.645 0.000 2.668 252 R HA 0.491 4.836 4.340 0.008 0.000 0.272 252 R C -1.873 174.208 176.300 -0.365 0.000 1.019 252 R CA -0.775 55.086 56.100 -0.399 0.000 0.894 252 R CB 2.447 32.652 30.300 -0.158 0.000 1.228 252 R HN 0.597 nan 8.270 nan 0.000 0.460 253 Y N 0.398 120.694 120.300 -0.006 0.000 2.310 253 Y HA 0.446 5.002 4.550 0.009 0.000 0.326 253 Y C 1.016 176.886 175.900 -0.050 0.000 1.151 253 Y CA -0.540 57.571 58.100 0.018 0.000 1.195 253 Y CB 1.075 39.617 38.460 0.138 0.000 1.210 253 Y HN 0.685 nan 8.280 nan 0.000 0.483 254 A N 1.571 124.429 122.820 0.064 0.000 2.466 254 A HA 0.529 4.854 4.320 0.008 0.000 0.238 254 A C 0.598 177.955 177.584 -0.378 0.000 1.074 254 A CA 0.309 52.219 52.037 -0.212 0.000 0.774 254 A CB -0.292 18.517 19.000 -0.318 0.000 1.015 254 A HN 0.948 nan 8.150 nan 0.000 0.498 255 G N 0.514 109.069 108.800 -0.408 0.000 2.675 255 G HA2 0.542 4.507 3.960 0.008 0.000 0.297 255 G HA3 0.542 4.507 3.960 0.008 0.000 0.297 255 G C -1.208 173.512 174.900 -0.301 0.000 1.399 255 G CA -0.258 44.645 45.100 -0.327 0.000 0.981 255 G HN 0.495 nan 8.290 nan 0.000 0.519 256 Y N 1.271 121.583 120.300 0.020 0.000 2.353 256 Y HA 0.429 4.984 4.550 0.008 0.000 0.340 256 Y C 0.907 176.807 175.900 0.001 0.000 0.972 256 Y CA -1.217 56.895 58.100 0.020 0.000 1.157 256 Y CB 1.346 39.813 38.460 0.013 0.000 1.157 256 Y HN 0.571 nan 8.280 nan 0.000 0.495 257 R N 3.349 123.935 120.500 0.143 0.000 2.421 257 R HA 0.104 4.449 4.340 0.008 0.000 0.305 257 R C -0.384 175.960 176.300 0.073 0.000 1.039 257 R CA -0.229 55.920 56.100 0.081 0.000 1.003 257 R CB 0.341 30.677 30.300 0.060 0.000 0.959 257 R HN 0.577 nan 8.270 nan 0.000 0.427 258 Q N 2.557 122.388 119.800 0.052 0.000 2.256 258 Q HA 0.001 4.346 4.340 0.008 0.000 0.232 258 Q C 0.449 176.461 176.000 0.020 0.000 0.965 258 Q CA -0.239 55.584 55.803 0.032 0.000 0.908 258 Q CB 1.141 29.894 28.738 0.025 0.000 1.209 258 Q HN 0.718 nan 8.270 nan 0.000 0.489 259 Q N 0.731 120.537 119.800 0.009 0.000 2.167 259 Q HA -0.178 4.167 4.340 0.008 0.000 0.202 259 Q C 0.477 176.480 176.000 0.006 0.000 0.970 259 Q CA 1.714 57.520 55.803 0.005 0.000 0.855 259 Q CB 0.255 28.992 28.738 -0.003 0.000 0.911 259 Q HN 0.653 nan 8.270 nan 0.000 0.438 260 D N -2.032 118.372 120.400 0.006 0.000 2.378 260 D HA 0.016 4.661 4.640 0.008 0.000 0.227 260 D C 1.074 177.380 176.300 0.010 0.000 1.012 260 D CA 0.939 54.943 54.000 0.006 0.000 0.905 260 D CB -0.069 40.734 40.800 0.004 0.000 0.895 260 D HN 0.368 nan 8.370 nan 0.000 0.532 261 G N -0.274 108.534 108.800 0.013 0.000 2.241 261 G HA2 -0.320 3.645 3.960 0.008 0.000 0.244 261 G HA3 -0.320 3.645 3.960 0.008 0.000 0.244 261 G C 0.611 175.521 174.900 0.017 0.000 0.998 261 G CA 0.519 45.629 45.100 0.016 0.000 0.621 261 G HN 0.864 nan 8.290 nan 0.000 0.519 262 S N -0.895 114.814 115.700 0.015 0.000 2.640 262 S HA 0.736 5.211 4.470 0.008 0.000 0.262 262 S C 0.078 174.686 174.600 0.014 0.000 1.232 262 S CA 0.091 58.298 58.200 0.013 0.000 0.988 262 S CB 2.138 65.344 63.200 0.010 0.000 1.034 262 S HN 1.128 nan 8.310 nan 0.000 0.569 263 V N 0.915 120.829 119.914 0.000 0.000 2.588 263 V HA 0.535 4.660 4.120 0.008 0.000 0.304 263 V C -0.087 175.994 176.094 -0.021 0.000 1.042 263 V CA -0.797 61.498 62.300 -0.008 0.000 0.877 263 V CB 1.633 33.431 31.823 -0.041 0.000 0.996 263 V HN 0.921 nan 8.190 nan 0.000 0.425 264 R N 2.820 123.336 120.500 0.027 0.000 2.229 264 R HA 0.662 5.007 4.340 0.008 0.000 0.328 264 R C 0.593 176.878 176.300 -0.025 0.000 1.009 264 R CA 0.946 57.069 56.100 0.038 0.000 0.864 264 R CB 1.000 31.382 30.300 0.137 0.000 1.085 264 R HN 1.188 nan 8.270 nan 0.000 0.453 265 G N 2.982 111.685 108.800 -0.162 0.000 2.466 265 G HA2 -0.252 3.713 3.960 0.008 0.000 0.218 265 G HA3 -0.252 3.713 3.960 0.008 0.000 0.218 265 G C -1.264 173.269 174.900 -0.611 0.000 1.237 265 G CA -0.102 44.818 45.100 -0.300 0.000 0.954 265 G HN 0.631 nan 8.290 nan 0.000 0.580 266 D N 1.661 121.797 120.400 -0.440 0.000 2.359 266 D HA 0.561 5.206 4.640 0.008 0.000 0.230 266 D C -1.084 175.092 176.300 -0.206 0.000 1.118 266 D CA -1.961 51.783 54.000 -0.427 0.000 0.844 266 D CB 1.477 42.313 40.800 0.060 0.000 1.059 266 D HN -0.002 nan 8.370 nan 0.000 0.493 267 P HA -0.032 nan 4.420 nan 0.000 0.225 267 P C 0.942 178.243 177.300 0.001 0.000 1.148 267 P CA 0.569 63.624 63.100 -0.076 0.000 0.779 267 P CB 0.233 31.901 31.700 -0.053 0.000 0.780 268 A N -0.108 122.728 122.820 0.026 0.000 2.076 268 A HA -0.155 4.170 4.320 0.008 0.000 0.220 268 A C 1.587 179.227 177.584 0.093 0.000 1.160 268 A CA 1.504 53.595 52.037 0.090 0.000 0.653 268 A CB -0.850 18.228 19.000 0.130 0.000 0.801 268 A HN 0.167 nan 8.150 nan 0.000 0.455 269 N N -0.868 117.863 118.700 0.052 0.000 2.282 269 N HA 0.165 4.910 4.740 0.008 0.000 0.240 269 N C 1.004 176.514 175.510 -0.000 0.000 1.182 269 N CA 0.132 53.206 53.050 0.039 0.000 0.874 269 N CB 0.699 39.204 38.487 0.029 0.000 1.126 269 N HN 0.161 nan 8.380 nan 0.000 0.516 270 V N 1.036 120.956 119.914 0.009 0.000 2.255 270 V HA -0.242 3.883 4.120 0.008 0.000 0.247 270 V C 2.381 178.478 176.094 0.006 0.000 1.051 270 V CA 1.844 64.146 62.300 0.003 0.000 1.018 270 V CB -0.194 31.643 31.823 0.022 0.000 0.641 270 V HN 0.377 nan 8.190 nan 0.000 0.445 271 E N -0.659 119.554 120.200 0.022 0.000 2.047 271 E HA -0.229 4.126 4.350 0.008 0.000 0.191 271 E C 2.146 178.654 176.600 -0.154 0.000 0.987 271 E CA 1.480 57.867 56.400 -0.022 0.000 0.799 271 E CB -0.126 29.624 29.700 0.083 0.000 0.752 271 E HN 0.503 nan 8.360 nan 0.000 0.449 272 I N 0.762 121.254 120.570 -0.130 0.000 2.286 272 I HA -0.223 3.952 4.170 0.008 0.000 0.248 272 I C 2.045 178.095 176.117 -0.111 0.000 1.115 272 I CA 1.490 62.677 61.300 -0.189 0.000 1.392 272 I CB -0.303 37.658 38.000 -0.065 0.000 1.065 272 I HN 0.062 nan 8.210 nan 0.000 0.418 273 T N -0.055 114.468 114.554 -0.052 0.000 2.708 273 T HA -0.209 4.146 4.350 0.008 0.000 0.266 273 T C 1.805 176.564 174.700 0.098 0.000 1.037 273 T CA 1.807 63.925 62.100 0.030 0.000 1.146 273 T CB -0.307 68.569 68.868 0.013 0.000 0.865 273 T HN 0.417 nan 8.240 nan 0.000 0.435 274 E N 0.527 120.750 120.200 0.039 0.000 2.085 274 E HA -0.072 4.283 4.350 0.008 0.000 0.194 274 E C 2.141 178.755 176.600 0.022 0.000 0.994 274 E CA 0.874 57.298 56.400 0.040 0.000 0.801 274 E CB -0.268 29.436 29.700 0.006 0.000 0.743 274 E HN 0.404 nan 8.360 nan 0.000 0.453 275 L N -0.111 121.082 121.223 -0.049 0.000 2.093 275 L HA -0.209 4.136 4.340 0.008 0.000 0.208 275 L C 2.475 179.419 176.870 0.124 0.000 1.085 275 L CA 0.565 55.405 54.840 0.000 0.000 0.755 275 L CB -0.252 41.722 42.059 -0.142 0.000 0.904 275 L HN 0.349 nan 8.230 nan 0.000 0.435 276 C N -0.032 119.312 119.300 0.073 0.000 2.429 276 C HA -0.134 4.331 4.460 0.008 0.000 0.277 276 C C 2.704 177.854 174.990 0.267 0.000 1.262 276 C CA 0.455 59.541 59.018 0.113 0.000 1.733 276 C CB -0.604 27.122 27.740 -0.023 0.000 2.010 276 C HN 0.429 nan 8.230 nan 0.000 0.483 277 I N 0.411 121.151 120.570 0.283 0.000 2.226 277 I HA -0.274 3.901 4.170 0.008 0.000 0.245 277 I C 2.648 178.818 176.117 0.088 0.000 1.100 277 I CA 1.571 62.995 61.300 0.206 0.000 1.374 277 I CB -0.643 37.450 38.000 0.155 0.000 1.057 277 I HN 0.419 nan 8.210 nan 0.000 0.413 278 Q N -0.158 119.668 119.800 0.043 0.000 2.170 278 Q HA -0.219 4.126 4.340 0.008 0.000 0.203 278 Q C 1.361 177.253 176.000 -0.179 0.000 0.976 278 Q CA 1.418 57.177 55.803 -0.074 0.000 0.858 278 Q CB -0.084 28.586 28.738 -0.114 0.000 0.907 278 Q HN 0.606 nan 8.270 nan 0.000 0.433 279 H N -1.806 117.250 119.070 -0.023 0.000 2.538 279 H HA 0.233 4.794 4.556 0.009 0.000 0.286 279 H C 0.641 175.944 175.328 -0.042 0.000 1.035 279 H CA 0.531 56.541 56.048 -0.065 0.000 1.169 279 H CB 0.636 30.317 29.762 -0.135 0.000 1.417 279 H HN 0.379 nan 8.280 nan 0.000 0.567 280 G N -0.168 108.673 108.800 0.069 0.000 2.131 280 G HA2 -0.259 3.706 3.960 0.008 0.000 0.223 280 G HA3 -0.259 3.706 3.960 0.008 0.000 0.223 280 G C -0.169 174.800 174.900 0.114 0.000 0.990 280 G CA -0.164 44.964 45.100 0.047 0.000 0.671 280 G HN 0.381 nan 8.290 nan 0.000 0.521 281 W N 2.288 123.567 121.300 -0.034 0.000 2.253 281 W HA 0.611 5.277 4.660 0.009 0.000 0.322 281 W C 0.387 176.898 176.519 -0.012 0.000 1.342 281 W CA 0.200 57.529 57.345 -0.027 0.000 1.218 281 W CB 0.669 30.123 29.460 -0.010 0.000 1.205 281 W HN 0.070 nan 8.180 nan 0.000 0.551 282 T N 9.843 124.119 114.554 -0.462 0.000 2.727 282 T HA 0.192 4.547 4.350 0.008 0.000 0.295 282 T C -2.064 171.894 174.700 -1.238 0.000 0.915 282 T CA -0.840 60.901 62.100 -0.597 0.000 1.066 282 T CB 0.432 69.098 68.868 -0.336 0.000 0.891 282 T HN 0.229 nan 8.240 nan 0.000 0.516 283 P HA 0.338 nan 4.420 nan 0.000 0.276 283 P C 0.442 177.295 177.300 -0.746 0.000 1.244 283 P CA -0.357 61.964 63.100 -1.298 0.000 0.801 283 P CB 0.865 32.247 31.700 -0.529 0.000 1.006 284 G N 1.193 109.715 108.800 -0.463 0.000 2.509 284 G HA2 0.250 4.215 3.960 0.008 0.000 0.269 284 G HA3 0.250 4.215 3.960 0.008 0.000 0.269 284 G C 0.376 174.992 174.900 -0.473 0.000 1.416 284 G CA -0.444 44.525 45.100 -0.219 0.000 1.052 284 G HN 0.688 nan 8.290 nan 0.000 0.542 285 N N -1.249 117.288 118.700 -0.270 0.000 2.232 285 N HA 0.207 4.952 4.740 0.008 0.000 0.240 285 N C 0.468 175.958 175.510 -0.033 0.000 1.307 285 N CA 0.213 53.050 53.050 -0.354 0.000 0.859 285 N CB 0.385 38.715 38.487 -0.262 0.000 1.260 285 N HN 0.643 nan 8.380 nan 0.000 0.501 286 G N 0.286 109.184 108.800 0.162 0.000 2.531 286 G HA2 0.355 4.320 3.960 0.008 0.000 0.313 286 G HA3 0.355 4.320 3.960 0.008 0.000 0.313 286 G C 0.471 175.475 174.900 0.173 0.000 1.238 286 G CA -0.697 44.503 45.100 0.168 0.000 0.994 286 G HN 0.140 nan 8.290 nan 0.000 0.493 287 R N -1.274 119.225 120.500 -0.002 0.000 2.200 287 R HA 0.119 4.464 4.340 0.008 0.000 0.208 287 R C -0.105 175.771 176.300 -0.708 0.000 1.033 287 R CA 0.719 56.624 56.100 -0.323 0.000 1.000 287 R CB 0.119 30.120 30.300 -0.498 0.000 0.906 287 R HN 0.378 nan 8.270 nan 0.000 0.462 288 F N 0.725 120.635 119.950 -0.066 0.000 2.688 288 F HA 0.254 4.786 4.527 0.009 0.000 0.376 288 F C -0.730 175.059 175.800 -0.019 0.000 1.428 288 F CA -1.210 56.501 58.000 -0.482 0.000 1.156 288 F CB 0.554 39.121 39.000 -0.721 0.000 1.141 288 F HN -0.283 nan 8.300 nan 0.000 0.521 289 D N 1.494 122.078 120.400 0.308 0.000 2.317 289 D HA 0.197 4.842 4.640 0.008 0.000 0.252 289 D C 0.224 176.788 176.300 0.440 0.000 1.174 289 D CA 0.134 54.377 54.000 0.405 0.000 0.866 289 D CB 2.145 43.240 40.800 0.492 0.000 1.127 289 D HN -0.080 nan 8.370 nan 0.000 0.467 290 V N 3.810 123.938 119.914 0.357 0.000 2.529 290 V HA -0.002 4.123 4.120 0.008 0.000 0.292 290 V C 0.974 177.052 176.094 -0.026 0.000 1.028 290 V CA -0.227 62.150 62.300 0.128 0.000 1.074 290 V CB 0.245 32.105 31.823 0.061 0.000 0.958 290 V HN 0.340 nan 8.190 nan 0.000 0.481 291 L N 8.193 129.299 121.223 -0.196 0.000 2.436 291 L HA 0.368 4.713 4.340 0.008 0.000 0.265 291 L C -1.663 174.939 176.870 -0.448 0.000 1.168 291 L CA -1.380 53.188 54.840 -0.453 0.000 0.815 291 L CB 0.951 42.789 42.059 -0.368 0.000 1.109 291 L HN 0.497 nan 8.230 nan 0.000 0.462 292 P HA 0.215 nan 4.420 nan 0.000 0.279 292 P C -1.211 175.918 177.300 -0.284 0.000 1.276 292 P CA -0.613 62.227 63.100 -0.432 0.000 0.801 292 P CB 0.936 32.280 31.700 -0.594 0.000 1.127 293 L N 0.766 121.904 121.223 -0.140 0.000 2.307 293 L HA 0.323 4.668 4.340 0.008 0.000 0.282 293 L C 0.145 176.963 176.870 -0.087 0.000 1.051 293 L CA -0.606 54.198 54.840 -0.061 0.000 0.804 293 L CB 0.185 42.279 42.059 0.058 0.000 1.197 293 L HN 0.243 nan 8.230 nan 0.000 0.431 294 L N 5.016 126.173 121.223 -0.109 0.000 2.265 294 L HA 0.495 4.840 4.340 0.008 0.000 0.289 294 L C -0.307 176.445 176.870 -0.196 0.000 1.033 294 L CA -0.072 54.614 54.840 -0.257 0.000 0.814 294 L CB 0.987 42.805 42.059 -0.402 0.000 1.203 294 L HN 0.408 nan 8.230 nan 0.000 0.423 295 L N 3.967 125.092 121.223 -0.164 0.000 2.362 295 L HA 0.547 4.892 4.340 0.008 0.000 0.275 295 L C -0.260 176.514 176.870 -0.161 0.000 0.998 295 L CA -0.545 54.250 54.840 -0.076 0.000 0.820 295 L CB 2.299 44.380 42.059 0.036 0.000 1.270 295 L HN 0.552 nan 8.230 nan 0.000 0.415 296 Q N 2.498 122.225 119.800 -0.122 0.000 2.310 296 Q HA 0.711 5.056 4.340 0.008 0.000 0.270 296 Q C -1.215 174.695 176.000 -0.149 0.000 1.025 296 Q CA -0.510 55.216 55.803 -0.129 0.000 0.772 296 Q CB 2.246 30.983 28.738 -0.002 0.000 1.253 296 Q HN 0.785 nan 8.270 nan 0.000 0.450 297 A N 4.827 127.512 122.820 -0.224 0.000 2.279 297 A HA 0.678 5.003 4.320 0.008 0.000 0.303 297 A C -2.425 174.895 177.584 -0.440 0.000 1.108 297 A CA -1.733 50.016 52.037 -0.480 0.000 0.830 297 A CB 0.222 19.042 19.000 -0.301 0.000 1.106 297 A HN 0.642 nan 8.150 nan 0.000 0.493 298 P HA 0.003 nan 4.420 nan 0.000 0.257 298 P C -0.657 176.540 177.300 -0.172 0.000 1.162 298 P CA 1.061 63.956 63.100 -0.341 0.000 0.762 298 P CB 0.053 31.562 31.700 -0.317 0.000 0.753 299 D N 0.395 120.737 120.400 -0.097 0.000 2.945 299 D HA -0.178 4.467 4.640 0.008 0.000 0.225 299 D C -0.174 176.102 176.300 -0.040 0.000 1.158 299 D CA 1.200 55.173 54.000 -0.045 0.000 0.805 299 D CB -0.888 39.891 40.800 -0.035 0.000 1.098 299 D HN 0.554 nan 8.370 nan 0.000 0.426 300 E N -0.530 119.635 120.200 -0.057 0.000 2.277 300 E HA 0.658 5.013 4.350 0.008 0.000 0.266 300 E C -0.026 176.547 176.600 -0.046 0.000 0.901 300 E CA -0.813 55.555 56.400 -0.052 0.000 0.782 300 E CB 1.679 31.334 29.700 -0.076 0.000 1.228 300 E HN 0.166 nan 8.360 nan 0.000 0.424 301 A N 2.868 125.662 122.820 -0.043 0.000 2.466 301 A HA 0.259 4.584 4.320 0.008 0.000 0.238 301 A C -2.068 175.386 177.584 -0.217 0.000 1.074 301 A CA -0.809 51.186 52.037 -0.070 0.000 0.774 301 A CB -0.457 18.532 19.000 -0.020 0.000 1.015 301 A HN 0.316 nan 8.150 nan 0.000 0.498 302 P HA 0.280 nan 4.420 nan 0.000 0.274 302 P C -0.657 176.331 177.300 -0.519 0.000 1.237 302 P CA -0.055 62.651 63.100 -0.657 0.000 0.793 302 P CB 0.760 31.607 31.700 -1.421 0.000 0.977 303 E N 0.206 120.177 120.200 -0.382 0.000 2.227 303 E HA 0.462 4.817 4.350 0.008 0.000 0.268 303 E C -0.937 175.339 176.600 -0.539 0.000 0.907 303 E CA -1.052 55.105 56.400 -0.404 0.000 0.786 303 E CB 1.639 31.150 29.700 -0.314 0.000 1.191 303 E HN 0.260 nan 8.360 nan 0.000 0.411 304 L N 3.110 123.930 121.223 -0.672 0.000 2.289 304 L HA 0.458 4.803 4.340 0.008 0.000 0.285 304 L C -1.624 174.702 176.870 -0.907 0.000 1.049 304 L CA 0.102 54.599 54.840 -0.572 0.000 0.804 304 L CB 0.196 42.054 42.059 -0.335 0.000 1.195 304 L HN 0.412 nan 8.230 nan 0.000 0.428 305 F N 4.297 124.013 119.950 -0.390 0.000 2.536 305 F HA 0.451 4.984 4.527 0.010 0.000 0.322 305 F C -0.304 175.240 175.800 -0.425 0.000 1.144 305 F CA -0.912 56.715 58.000 -0.622 0.000 0.924 305 F CB 1.808 40.075 39.000 -1.221 0.000 1.181 305 F HN 0.023 nan 8.300 nan 0.000 0.438 306 V N 4.821 124.648 119.914 -0.145 0.000 2.461 306 V HA 0.227 4.352 4.120 0.008 0.000 0.275 306 V C 0.242 176.438 176.094 0.170 0.000 1.047 306 V CA -0.662 61.637 62.300 -0.001 0.000 0.955 306 V CB 1.173 33.032 31.823 0.059 0.000 0.988 306 V HN 0.533 nan 8.190 nan 0.000 0.471 307 L N 7.585 128.921 121.223 0.188 0.000 2.410 307 L HA 0.279 4.624 4.340 0.008 0.000 0.273 307 L C -2.043 174.927 176.870 0.167 0.000 1.144 307 L CA -1.459 53.527 54.840 0.243 0.000 0.863 307 L CB 0.420 42.551 42.059 0.120 0.000 1.140 307 L HN 0.451 nan 8.230 nan 0.000 0.463 308 P HA 0.053 nan 4.420 nan 0.000 0.263 308 P C -2.037 175.309 177.300 0.078 0.000 1.195 308 P CA -0.924 62.243 63.100 0.112 0.000 0.762 308 P CB 0.295 32.049 31.700 0.089 0.000 0.799 309 P HA -0.203 nan 4.420 nan 0.000 0.218 309 P C 1.322 178.652 177.300 0.049 0.000 1.148 309 P CA 1.278 64.418 63.100 0.067 0.000 0.822 309 P CB -0.143 31.602 31.700 0.074 0.000 0.784 310 E N -0.447 119.777 120.200 0.041 0.000 2.338 310 E HA -0.129 4.226 4.350 0.008 0.000 0.197 310 E C 1.503 178.115 176.600 0.020 0.000 1.007 310 E CA 0.929 57.346 56.400 0.028 0.000 0.849 310 E CB -0.951 28.763 29.700 0.023 0.000 0.774 310 E HN 0.221 nan 8.360 nan 0.000 0.506 311 L N 0.946 122.181 121.223 0.020 0.000 2.341 311 L HA 0.040 4.385 4.340 0.008 0.000 0.214 311 L C 0.806 177.685 176.870 0.014 0.000 1.115 311 L CA 0.595 55.441 54.840 0.009 0.000 0.820 311 L CB 0.342 42.398 42.059 -0.006 0.000 0.944 311 L HN -0.099 nan 8.230 nan 0.000 0.452 312 V N 1.523 121.449 119.914 0.020 0.000 2.304 312 V HA 0.176 4.301 4.120 0.008 0.000 0.262 312 V C -0.044 176.075 176.094 0.041 0.000 1.061 312 V CA -0.794 61.518 62.300 0.019 0.000 0.872 312 V CB 0.887 32.710 31.823 0.001 0.000 1.077 312 V HN -0.009 nan 8.190 nan 0.000 0.480 313 L N 5.712 126.965 121.223 0.050 0.000 2.410 313 L HA 0.384 4.729 4.340 0.008 0.000 0.273 313 L C 0.249 177.156 176.870 0.063 0.000 1.144 313 L CA 0.876 55.741 54.840 0.042 0.000 0.863 313 L CB 0.286 42.364 42.059 0.032 0.000 1.140 313 L HN 0.645 nan 8.230 nan 0.000 0.463 314 E N 3.156 123.373 120.200 0.029 0.000 2.320 314 E HA 0.620 4.975 4.350 0.008 0.000 0.264 314 E C -1.423 175.120 176.600 -0.095 0.000 0.923 314 E CA -1.041 55.372 56.400 0.021 0.000 0.796 314 E CB 2.397 32.142 29.700 0.075 0.000 1.262 314 E HN 0.346 nan 8.360 nan 0.000 0.428 315 V N 2.739 122.561 119.914 -0.153 0.000 2.380 315 V HA 0.277 4.402 4.120 0.008 0.000 0.286 315 V C -2.439 173.590 176.094 -0.109 0.000 1.015 315 V CA -2.024 60.129 62.300 -0.245 0.000 0.834 315 V CB 1.116 32.539 31.823 -0.666 0.000 1.009 315 V HN 0.529 nan 8.190 nan 0.000 0.428 316 P HA 0.180 nan 4.420 nan 0.000 0.268 316 P C -0.538 176.768 177.300 0.010 0.000 1.204 316 P CA 0.083 63.156 63.100 -0.046 0.000 0.768 316 P CB 0.525 32.209 31.700 -0.028 0.000 0.842 317 L N 3.566 124.826 121.223 0.062 0.000 2.276 317 L HA 0.407 4.752 4.340 0.008 0.000 0.286 317 L C 1.126 178.143 176.870 0.245 0.000 1.061 317 L CA -0.171 54.770 54.840 0.168 0.000 0.807 317 L CB 0.416 42.637 42.059 0.270 0.000 1.177 317 L HN 0.499 nan 8.230 nan 0.000 0.429 318 E N 2.013 122.307 120.200 0.158 0.000 2.423 318 E HA 0.468 4.823 4.350 0.008 0.000 0.269 318 E C -1.261 175.305 176.600 -0.056 0.000 0.948 318 E CA -0.957 55.539 56.400 0.159 0.000 0.802 318 E CB 2.299 32.056 29.700 0.095 0.000 1.339 318 E HN 0.459 nan 8.360 nan 0.000 0.445 319 H N 0.611 119.549 119.070 -0.220 0.000 2.569 319 H HA 0.250 4.811 4.556 0.009 0.000 0.357 319 H C -1.920 173.261 175.328 -0.245 0.000 1.153 319 H CA -2.393 53.416 56.048 -0.398 0.000 1.193 319 H CB 2.164 31.560 29.762 -0.610 0.000 1.602 319 H HN 0.389 nan 8.280 nan 0.000 0.523 320 P HA -0.104 nan 4.420 nan 0.000 0.218 320 P C 0.934 178.147 177.300 -0.144 0.000 1.149 320 P CA 1.631 64.504 63.100 -0.378 0.000 0.817 320 P CB 0.443 31.686 31.700 -0.761 0.000 0.785 321 T N -3.807 110.781 114.554 0.056 0.000 2.987 321 T HA 0.212 4.567 4.350 0.008 0.000 0.248 321 T C 0.914 175.598 174.700 -0.027 0.000 0.997 321 T CA -0.180 61.945 62.100 0.043 0.000 1.013 321 T CB -0.578 68.316 68.868 0.042 0.000 1.077 321 T HN -0.069 nan 8.240 nan 0.000 0.483 322 L N 2.581 123.739 121.223 -0.108 0.000 2.312 322 L HA 0.404 4.749 4.340 0.008 0.000 0.287 322 L C 1.194 177.690 176.870 -0.623 0.000 1.091 322 L CA -0.296 54.168 54.840 -0.627 0.000 0.846 322 L CB 0.665 41.982 42.059 -1.236 0.000 1.219 322 L HN 0.185 nan 8.230 nan 0.000 0.439 323 E N 3.375 123.345 120.200 -0.384 0.000 2.204 323 E HA -0.156 4.199 4.350 0.008 0.000 0.194 323 E C 1.462 178.018 176.600 -0.074 0.000 0.989 323 E CA 1.088 57.399 56.400 -0.148 0.000 0.824 323 E CB 0.098 29.786 29.700 -0.021 0.000 0.756 323 E HN 0.794 nan 8.360 nan 0.000 0.477 324 W N -0.326 121.027 121.300 0.088 0.000 2.699 324 W HA -0.020 4.645 4.660 0.009 0.000 0.249 324 W C 1.334 177.904 176.519 0.085 0.000 1.280 324 W CA -0.226 57.158 57.345 0.064 0.000 1.345 324 W CB -0.746 28.731 29.460 0.027 0.000 1.128 324 W HN -0.031 nan 8.180 nan 0.000 0.642 325 F N 2.958 122.758 119.950 -0.249 0.000 2.134 325 F HA -0.074 4.458 4.527 0.008 0.000 0.299 325 F C 2.704 178.544 175.800 0.065 0.000 1.097 325 F CA 2.695 60.639 58.000 -0.094 0.000 1.264 325 F CB -0.665 38.132 39.000 -0.339 0.000 1.001 325 F HN -0.087 nan 8.300 nan 0.000 0.479 326 A N 0.225 123.194 122.820 0.248 0.000 1.948 326 A HA -0.172 4.153 4.320 0.008 0.000 0.220 326 A C 2.337 179.984 177.584 0.106 0.000 1.177 326 A CA 1.787 53.926 52.037 0.170 0.000 0.636 326 A CB -1.530 17.540 19.000 0.118 0.000 0.815 326 A HN 0.456 nan 8.150 nan 0.000 0.449 327 A N -1.067 121.824 122.820 0.118 0.000 2.121 327 A HA 0.083 4.408 4.320 0.008 0.000 0.218 327 A C 1.737 179.357 177.584 0.060 0.000 1.154 327 A CA 1.275 53.370 52.037 0.096 0.000 0.679 327 A CB -0.369 18.709 19.000 0.130 0.000 0.795 327 A HN 0.373 nan 8.150 nan 0.000 0.458 328 L N -0.941 120.292 121.223 0.016 0.000 2.362 328 L HA 0.075 4.420 4.340 0.008 0.000 0.219 328 L C 1.938 178.815 176.870 0.012 0.000 1.134 328 L CA 1.215 56.033 54.840 -0.036 0.000 0.807 328 L CB -1.489 40.444 42.059 -0.210 0.000 0.927 328 L HN 0.659 nan 8.230 nan 0.000 0.447 329 G N -0.480 108.333 108.800 0.022 0.000 2.179 329 G HA2 -0.296 3.669 3.960 0.008 0.000 0.257 329 G HA3 -0.296 3.669 3.960 0.008 0.000 0.257 329 G C 0.437 175.332 174.900 -0.008 0.000 1.010 329 G CA 0.370 45.492 45.100 0.036 0.000 0.736 329 G HN 0.334 nan 8.290 nan 0.000 0.513 330 L N -0.089 121.105 121.223 -0.048 0.000 2.436 330 L HA 0.704 5.049 4.340 0.008 0.000 0.265 330 L C 1.179 177.831 176.870 -0.363 0.000 1.168 330 L CA -0.376 54.355 54.840 -0.181 0.000 0.815 330 L CB 0.718 42.775 42.059 -0.003 0.000 1.109 330 L HN 0.564 nan 8.230 nan 0.000 0.462 331 R N 1.444 121.495 120.500 -0.748 0.000 2.733 331 R HA 0.489 4.834 4.340 0.008 0.000 0.272 331 R C -2.088 174.113 176.300 -0.165 0.000 1.029 331 R CA -0.989 54.853 56.100 -0.430 0.000 0.888 331 R CB 1.829 31.848 30.300 -0.468 0.000 1.251 331 R HN 0.648 nan 8.270 nan 0.000 0.464 332 W N 1.610 122.845 121.300 -0.108 0.000 3.118 332 W HA 0.371 5.036 4.660 0.008 0.000 0.328 332 W C -1.130 175.466 176.519 0.129 0.000 1.239 332 W CA -1.001 56.374 57.345 0.049 0.000 1.176 332 W CB 2.067 31.486 29.460 -0.068 0.000 1.433 332 W HN 0.684 nan 8.180 nan 0.000 0.562 333 Y N 0.921 121.170 120.300 -0.085 0.000 2.300 333 Y HA 0.544 5.099 4.550 0.008 0.000 0.328 333 Y C 0.820 176.953 175.900 0.388 0.000 1.270 333 Y CA 0.044 58.168 58.100 0.041 0.000 1.352 333 Y CB 0.198 38.553 38.460 -0.175 0.000 1.286 333 Y HN 0.357 nan 8.280 nan 0.000 0.536 334 A N 2.052 125.134 122.820 0.436 0.000 1.970 334 A HA 0.055 4.380 4.320 0.008 0.000 0.216 334 A C 0.475 178.417 177.584 0.597 0.000 1.170 334 A CA 0.552 52.881 52.037 0.486 0.000 0.645 334 A CB -0.333 18.799 19.000 0.219 0.000 0.816 334 A HN 0.684 nan 8.150 nan 0.000 0.447 335 L N 1.571 123.116 121.223 0.535 0.000 2.276 335 L HA 0.465 4.810 4.340 0.008 0.000 0.286 335 L C -2.703 174.333 176.870 0.276 0.000 1.024 335 L CA -2.308 52.729 54.840 0.327 0.000 0.826 335 L CB 1.759 43.936 42.059 0.196 0.000 1.211 335 L HN -0.074 nan 8.230 nan 0.000 0.422 336 P HA 0.369 nan 4.420 nan 0.000 0.291 336 P C -1.415 175.797 177.300 -0.146 0.000 1.340 336 P CA -0.294 62.694 63.100 -0.186 0.000 0.799 336 P CB 1.340 32.563 31.700 -0.796 0.000 0.917 337 A N 4.272 127.009 122.820 -0.139 0.000 2.466 337 A HA 0.438 4.763 4.320 0.008 0.000 0.291 337 A C -0.382 176.972 177.584 -0.384 0.000 1.234 337 A CA -0.653 51.224 52.037 -0.267 0.000 0.752 337 A CB 0.738 19.608 19.000 -0.216 0.000 1.153 337 A HN 0.290 nan 8.150 nan 0.000 0.458 338 V N 2.820 122.320 119.914 -0.690 0.000 2.508 338 V HA 0.303 4.428 4.120 0.008 0.000 0.281 338 V C 1.202 176.910 176.094 -0.644 0.000 1.041 338 V CA 1.051 62.931 62.300 -0.701 0.000 1.016 338 V CB 1.137 32.370 31.823 -0.983 0.000 0.984 338 V HN 1.095 nan 8.190 nan 0.000 0.478 339 S N 1.686 117.203 115.700 -0.306 0.000 2.733 339 S HA 0.059 4.534 4.470 0.008 0.000 0.247 339 S C 0.747 175.312 174.600 -0.058 0.000 1.043 339 S CA 0.092 58.190 58.200 -0.169 0.000 1.066 339 S CB -0.397 62.736 63.200 -0.113 0.000 1.045 339 S HN 0.911 nan 8.310 nan 0.000 0.586 340 N N 0.372 119.034 118.700 -0.064 0.000 2.184 340 N HA 0.290 5.035 4.740 0.008 0.000 0.206 340 N C 0.136 175.604 175.510 -0.070 0.000 1.151 340 N CA -0.540 52.477 53.050 -0.056 0.000 0.878 340 N CB 0.102 38.536 38.487 -0.087 0.000 1.014 340 N HN 0.242 nan 8.380 nan 0.000 0.512 341 M N 1.600 121.213 119.600 0.020 0.000 2.235 341 M HA 0.208 4.693 4.480 0.008 0.000 0.351 341 M C -0.315 176.101 176.300 0.192 0.000 1.178 341 M CA -0.527 54.847 55.300 0.124 0.000 1.143 341 M CB 2.083 34.850 32.600 0.278 0.000 1.530 341 M HN 0.189 nan 8.290 nan 0.000 0.461 342 L N 4.111 125.429 121.223 0.158 0.000 2.305 342 L HA 0.383 4.728 4.340 0.008 0.000 0.281 342 L C -0.989 176.009 176.870 0.213 0.000 1.085 342 L CA -0.717 54.217 54.840 0.157 0.000 0.813 342 L CB 0.777 42.875 42.059 0.066 0.000 1.157 342 L HN 0.595 nan 8.230 nan 0.000 0.436 343 L N 5.665 127.013 121.223 0.209 0.000 2.262 343 L HA 0.412 4.757 4.340 0.008 0.000 0.288 343 L C -0.397 176.509 176.870 0.061 0.000 1.035 343 L CA 0.224 55.085 54.840 0.036 0.000 0.820 343 L CB 1.038 43.103 42.059 0.010 0.000 1.204 343 L HN 0.617 nan 8.230 nan 0.000 0.424 344 E N 6.462 126.626 120.200 -0.060 0.000 2.156 344 E HA 0.383 4.738 4.350 0.008 0.000 0.279 344 E C -1.500 175.037 176.600 -0.105 0.000 0.965 344 E CA -0.443 55.932 56.400 -0.043 0.000 0.789 344 E CB 1.106 30.778 29.700 -0.047 0.000 1.098 344 E HN 0.747 nan 8.360 nan 0.000 0.397 345 I N 2.844 123.356 120.570 -0.096 0.000 2.468 345 I HA 0.262 4.437 4.170 0.008 0.000 0.284 345 I C 0.728 176.657 176.117 -0.314 0.000 1.038 345 I CA -0.593 60.530 61.300 -0.296 0.000 1.083 345 I CB 1.926 39.680 38.000 -0.411 0.000 1.223 345 I HN 0.796 nan 8.210 nan 0.000 0.443 346 G N 4.174 112.845 108.800 -0.216 0.000 2.305 346 G HA2 -0.105 3.860 3.960 0.008 0.000 0.287 346 G HA3 -0.105 3.860 3.960 0.008 0.000 0.287 346 G C 1.013 175.998 174.900 0.142 0.000 1.036 346 G CA 0.686 45.827 45.100 0.068 0.000 0.887 346 G HN 1.539 nan 8.290 nan 0.000 0.505 347 G N -1.939 106.888 108.800 0.045 0.000 2.241 347 G HA2 -0.236 3.729 3.960 0.008 0.000 0.244 347 G HA3 -0.236 3.729 3.960 0.008 0.000 0.244 347 G C 0.546 175.415 174.900 -0.051 0.000 0.998 347 G CA 0.461 45.583 45.100 0.037 0.000 0.621 347 G HN 1.336 nan 8.290 nan 0.000 0.519 348 L N 1.020 122.158 121.223 -0.142 0.000 2.371 348 L HA 0.542 4.887 4.340 0.008 0.000 0.272 348 L C 0.270 176.932 176.870 -0.347 0.000 1.124 348 L CA -0.252 54.385 54.840 -0.339 0.000 0.816 348 L CB 0.942 42.680 42.059 -0.534 0.000 1.129 348 L HN 0.191 nan 8.230 nan 0.000 0.448 349 E N 3.119 123.054 120.200 -0.441 0.000 2.182 349 E HA 0.314 4.669 4.350 0.008 0.000 0.258 349 E C -1.441 174.913 176.600 -0.412 0.000 0.879 349 E CA -0.390 55.838 56.400 -0.286 0.000 0.754 349 E CB 1.380 30.990 29.700 -0.151 0.000 1.162 349 E HN 0.285 nan 8.360 nan 0.000 0.419 350 F N 2.105 122.027 119.950 -0.046 0.000 2.334 350 F HA 0.073 4.606 4.527 0.010 0.000 0.365 350 F C 1.677 177.508 175.800 0.052 0.000 1.124 350 F CA -0.422 57.576 58.000 -0.003 0.000 1.166 350 F CB 0.889 39.873 39.000 -0.027 0.000 1.355 350 F HN 0.411 nan 8.300 nan 0.000 0.532 351 S N 1.469 117.271 115.700 0.170 0.000 2.489 351 S HA 0.283 4.758 4.470 0.008 0.000 0.228 351 S C 0.766 175.477 174.600 0.185 0.000 0.995 351 S CA 0.243 58.526 58.200 0.139 0.000 0.934 351 S CB 0.072 63.330 63.200 0.096 0.000 0.771 351 S HN 0.479 nan 8.310 nan 0.000 0.522 352 A N 0.488 123.468 122.820 0.267 0.000 2.340 352 A HA 0.848 5.173 4.320 0.008 0.000 0.297 352 A C -0.204 177.621 177.584 0.401 0.000 1.195 352 A CA -0.240 51.982 52.037 0.309 0.000 0.769 352 A CB 1.142 20.308 19.000 0.277 0.000 1.163 352 A HN 1.080 nan 8.150 nan 0.000 0.472 353 A N 4.163 127.171 122.820 0.314 0.000 3.330 353 A HA 0.613 4.938 4.320 0.008 0.000 0.256 353 A C -3.116 174.612 177.584 0.239 0.000 1.185 353 A CA -0.827 51.353 52.037 0.238 0.000 0.940 353 A CB 0.377 19.508 19.000 0.218 0.000 1.397 353 A HN 0.511 nan 8.150 nan 0.000 0.678 354 P HA 0.501 nan 4.420 nan 0.000 0.271 354 P C -0.688 176.621 177.300 0.015 0.000 1.216 354 P CA 0.266 63.342 63.100 -0.040 0.000 0.776 354 P CB 0.439 32.067 31.700 -0.119 0.000 0.881 355 F N -0.372 119.519 119.950 -0.099 0.000 2.611 355 F HA 0.819 5.351 4.527 0.007 0.000 0.324 355 F C -0.559 175.164 175.800 -0.128 0.000 1.061 355 F CA -1.205 56.747 58.000 -0.080 0.000 0.954 355 F CB 1.617 40.465 39.000 -0.254 0.000 1.301 355 F HN 0.427 nan 8.300 nan 0.000 0.482 356 S N -0.032 115.769 115.700 0.169 0.000 2.550 356 S HA 0.907 5.382 4.470 0.008 0.000 0.270 356 S C -0.860 173.713 174.600 -0.045 0.000 1.145 356 S CA -0.131 58.092 58.200 0.038 0.000 0.852 356 S CB 1.393 64.685 63.200 0.154 0.000 1.119 356 S HN 1.541 nan 8.310 nan 0.000 0.465 357 G N 0.131 108.856 108.800 -0.125 0.000 3.366 357 G HA2 0.749 4.714 3.960 0.008 0.000 0.179 357 G HA3 0.749 4.714 3.960 0.008 0.000 0.179 357 G C -1.419 173.481 174.900 -0.000 0.000 1.143 357 G CA -0.268 44.688 45.100 -0.241 0.000 0.810 357 G HN 1.192 nan 8.290 nan 0.000 0.697 358 W N -1.532 119.771 121.300 0.005 0.000 3.029 358 W HA 0.807 5.471 4.660 0.006 0.000 0.339 358 W C -1.712 174.794 176.519 -0.021 0.000 1.198 358 W CA -2.146 55.213 57.345 0.022 0.000 1.148 358 W CB 0.465 29.987 29.460 0.104 0.000 1.451 358 W HN 0.387 nan 8.180 nan 0.000 0.564 359 Y N 2.679 123.178 120.300 0.332 0.000 2.411 359 Y HA 0.231 4.787 4.550 0.009 0.000 0.333 359 Y C 0.983 176.963 175.900 0.132 0.000 1.186 359 Y CA -0.502 57.673 58.100 0.125 0.000 1.381 359 Y CB 1.067 39.503 38.460 -0.040 0.000 1.273 359 Y HN 0.433 nan 8.280 nan 0.000 0.546 360 M N 2.532 122.285 119.600 0.255 0.000 2.180 360 M HA 0.148 4.634 4.480 0.008 0.000 0.358 360 M C 1.117 177.432 176.300 0.025 0.000 1.233 360 M CA -0.081 55.303 55.300 0.141 0.000 1.114 360 M CB 0.914 33.569 32.600 0.091 0.000 1.594 360 M HN 0.857 nan 8.290 nan 0.000 0.467 361 S N 1.296 116.967 115.700 -0.048 0.000 2.400 361 S HA -0.171 4.304 4.470 0.008 0.000 0.232 361 S C 1.531 175.996 174.600 -0.226 0.000 1.025 361 S CA 1.903 59.987 58.200 -0.193 0.000 0.993 361 S CB -1.249 61.864 63.200 -0.145 0.000 0.808 361 S HN 0.925 nan 8.310 nan 0.000 0.478 362 T N -0.246 114.209 114.554 -0.165 0.000 2.962 362 T HA -0.014 4.341 4.350 0.008 0.000 0.270 362 T C 1.606 176.159 174.700 -0.246 0.000 1.088 362 T CA 1.200 63.158 62.100 -0.236 0.000 1.127 362 T CB -0.505 68.181 68.868 -0.302 0.000 0.883 362 T HN 0.636 nan 8.240 nan 0.000 0.493 363 E N 0.755 120.830 120.200 -0.208 0.000 2.150 363 E HA -0.054 4.302 4.350 0.008 0.000 0.193 363 E C 1.897 178.245 176.600 -0.419 0.000 0.985 363 E CA 0.949 57.225 56.400 -0.206 0.000 0.814 363 E CB -0.222 29.476 29.700 -0.004 0.000 0.752 363 E HN 0.675 nan 8.360 nan 0.000 0.466 364 I N -0.339 119.856 120.570 -0.625 0.000 2.270 364 I HA -0.009 4.166 4.170 0.008 0.000 0.239 364 I C 2.524 178.285 176.117 -0.593 0.000 1.080 364 I CA 0.912 61.659 61.300 -0.922 0.000 1.383 364 I CB -0.436 36.897 38.000 -1.112 0.000 1.097 364 I HN 0.164 nan 8.210 nan 0.000 0.420 365 G N 0.111 108.668 108.800 -0.406 0.000 2.421 365 G HA2 -0.136 3.829 3.960 0.008 0.000 0.217 365 G HA3 -0.136 3.829 3.960 0.008 0.000 0.217 365 G C 1.613 176.398 174.900 -0.193 0.000 1.143 365 G CA 1.322 46.276 45.100 -0.245 0.000 0.784 365 G HN 0.286 nan 8.290 nan 0.000 0.541 366 T N 0.051 114.470 114.554 -0.224 0.000 2.980 366 T HA 0.099 4.454 4.350 0.008 0.000 0.239 366 T C 2.522 177.116 174.700 -0.177 0.000 1.011 366 T CA 0.250 62.239 62.100 -0.184 0.000 1.171 366 T CB 0.084 68.827 68.868 -0.208 0.000 0.873 366 T HN 0.015 nan 8.240 nan 0.000 0.431 367 R N 1.959 122.333 120.500 -0.209 0.000 2.052 367 R HA 0.162 4.507 4.340 0.008 0.000 0.226 367 R C 2.180 178.370 176.300 -0.184 0.000 1.145 367 R CA 1.014 57.002 56.100 -0.185 0.000 0.952 367 R CB -1.163 29.030 30.300 -0.179 0.000 0.847 367 R HN 0.315 nan 8.270 nan 0.000 0.431 368 N N 1.101 119.642 118.700 -0.266 0.000 2.120 368 N HA -0.086 4.659 4.740 0.008 0.000 0.188 368 N C 1.991 177.450 175.510 -0.085 0.000 1.024 368 N CA 1.093 53.996 53.050 -0.245 0.000 0.852 368 N CB -0.220 37.806 38.487 -0.768 0.000 1.003 368 N HN 0.193 nan 8.380 nan 0.000 0.424 369 L N -0.737 120.385 121.223 -0.168 0.000 2.249 369 L HA 0.061 4.406 4.340 0.008 0.000 0.207 369 L C 1.540 178.443 176.870 0.056 0.000 1.090 369 L CA 0.492 55.325 54.840 -0.011 0.000 0.802 369 L CB 0.090 42.117 42.059 -0.054 0.000 0.947 369 L HN 0.163 nan 8.230 nan 0.000 0.453 370 C N -1.772 117.520 119.300 -0.013 0.000 3.019 370 C HA 0.166 4.631 4.460 0.008 0.000 0.295 370 C C 0.730 175.712 174.990 -0.013 0.000 1.256 370 C CA -0.963 58.057 59.018 0.004 0.000 1.706 370 C CB -0.279 27.450 27.740 -0.019 0.000 2.153 370 C HN 0.303 nan 8.230 nan 0.000 0.618 371 D N 2.581 122.943 120.400 -0.063 0.000 2.525 371 D HA 0.040 4.685 4.640 0.008 0.000 0.235 371 D C -1.463 174.822 176.300 -0.025 0.000 1.137 371 D CA -0.847 53.098 54.000 -0.092 0.000 0.868 371 D CB 0.552 41.150 40.800 -0.336 0.000 1.180 371 D HN 0.157 nan 8.370 nan 0.000 0.465 372 P HA -0.118 nan 4.420 nan 0.000 0.220 372 P C 0.756 178.143 177.300 0.145 0.000 1.148 372 P CA 1.146 64.322 63.100 0.127 0.000 0.803 372 P CB 0.017 31.805 31.700 0.147 0.000 0.782 373 H N -2.699 116.380 119.070 0.016 0.000 2.526 373 H HA 0.324 4.885 4.556 0.009 0.000 0.274 373 H C 0.951 176.286 175.328 0.011 0.000 0.999 373 H CA -0.010 56.044 56.048 0.011 0.000 1.157 373 H CB -0.029 29.740 29.762 0.011 0.000 1.407 373 H HN -0.023 nan 8.280 nan 0.000 0.568 374 R N -0.085 120.304 120.500 -0.185 0.000 2.893 374 R HA 0.177 4.522 4.340 0.008 0.000 0.159 374 R C 1.199 177.468 176.300 -0.052 0.000 1.366 374 R CA -0.696 55.333 56.100 -0.118 0.000 0.929 374 R CB -0.855 29.393 30.300 -0.085 0.000 1.796 374 R HN 0.103 nan 8.270 nan 0.000 0.464 375 Y N 1.549 121.864 120.300 0.027 0.000 2.421 375 Y HA -0.060 4.495 4.550 0.008 0.000 0.292 375 Y C 0.794 176.721 175.900 0.044 0.000 1.136 375 Y CA 1.405 59.539 58.100 0.055 0.000 1.255 375 Y CB -0.217 38.318 38.460 0.124 0.000 0.991 375 Y HN 0.564 nan 8.280 nan 0.000 0.552 376 N N 0.713 119.506 118.700 0.156 0.000 2.725 376 N HA -0.224 4.521 4.740 0.008 0.000 0.251 376 N C 0.457 176.047 175.510 0.135 0.000 1.031 376 N CA 0.358 53.475 53.050 0.113 0.000 0.720 376 N CB -1.077 37.460 38.487 0.084 0.000 0.930 376 N HN 0.609 nan 8.380 nan 0.000 0.543 377 I N -3.441 117.219 120.570 0.150 0.000 3.793 377 I HA 0.024 4.199 4.170 0.008 0.000 0.315 377 I C 1.732 177.941 176.117 0.152 0.000 1.275 377 I CA -0.421 60.965 61.300 0.145 0.000 1.214 377 I CB -0.005 38.082 38.000 0.145 0.000 1.018 377 I HN 0.070 nan 8.210 nan 0.000 0.439 378 L N 1.740 123.063 121.223 0.167 0.000 1.990 378 L HA -0.236 4.109 4.340 0.008 0.000 0.213 378 L C 2.614 179.688 176.870 0.340 0.000 1.072 378 L CA 2.076 57.051 54.840 0.224 0.000 0.755 378 L CB -1.193 40.967 42.059 0.168 0.000 0.889 378 L HN 0.515 nan 8.230 nan 0.000 0.432 379 E N -0.944 119.457 120.200 0.335 0.000 2.051 379 E HA -0.232 4.123 4.350 0.008 0.000 0.192 379 E C 1.765 178.402 176.600 0.061 0.000 0.991 379 E CA 1.331 57.856 56.400 0.208 0.000 0.799 379 E CB 0.081 29.848 29.700 0.112 0.000 0.748 379 E HN 0.469 nan 8.360 nan 0.000 0.449 380 D N 0.007 120.443 120.400 0.060 0.000 2.106 380 D HA -0.171 4.474 4.640 0.008 0.000 0.191 380 D C 2.058 178.349 176.300 -0.017 0.000 0.997 380 D CA 1.335 55.336 54.000 0.001 0.000 0.834 380 D CB -0.319 40.490 40.800 0.015 0.000 0.956 380 D HN 0.130 nan 8.370 nan 0.000 0.448 381 V N 1.340 121.297 119.914 0.072 0.000 2.427 381 V HA -0.184 3.941 4.120 0.008 0.000 0.248 381 V C 2.515 178.677 176.094 0.114 0.000 1.051 381 V CA 1.616 63.996 62.300 0.134 0.000 1.048 381 V CB -0.744 31.247 31.823 0.280 0.000 0.666 381 V HN 0.178 nan 8.190 nan 0.000 0.456 382 A N -0.171 122.738 122.820 0.149 0.000 1.933 382 A HA -0.155 4.170 4.320 0.008 0.000 0.218 382 A C 2.406 179.965 177.584 -0.041 0.000 1.175 382 A CA 1.978 54.095 52.037 0.134 0.000 0.628 382 A CB -0.660 18.515 19.000 0.292 0.000 0.814 382 A HN 0.326 nan 8.150 nan 0.000 0.444 383 V N -0.713 119.130 119.914 -0.118 0.000 2.332 383 V HA -0.339 3.786 4.120 0.008 0.000 0.248 383 V C 2.641 178.579 176.094 -0.260 0.000 1.055 383 V CA 2.140 64.329 62.300 -0.185 0.000 1.038 383 V CB -1.011 30.705 31.823 -0.177 0.000 0.651 383 V HN 0.725 nan 8.190 nan 0.000 0.450 384 C N -0.557 118.512 119.300 -0.386 0.000 2.422 384 C HA -0.133 4.332 4.460 0.008 0.000 0.279 384 C C 2.628 177.202 174.990 -0.692 0.000 1.305 384 C CA 0.963 59.497 59.018 -0.807 0.000 1.757 384 C CB -1.013 25.854 27.740 -1.456 0.000 1.962 384 C HN 0.530 nan 8.230 nan 0.000 0.499 385 M N -0.191 119.261 119.600 -0.247 0.000 2.618 385 M HA 0.024 4.509 4.480 0.008 0.000 0.240 385 M C 0.435 176.734 176.300 -0.001 0.000 1.123 385 M CA 0.894 56.223 55.300 0.050 0.000 1.060 385 M CB -0.215 32.502 32.600 0.194 0.000 1.535 385 M HN 0.318 nan 8.290 nan 0.000 0.507 386 D N 1.757 122.105 120.400 -0.087 0.000 2.835 386 D HA -0.146 4.499 4.640 0.008 0.000 0.230 386 D C -0.696 175.580 176.300 -0.039 0.000 1.130 386 D CA 0.453 54.408 54.000 -0.075 0.000 0.738 386 D CB -0.771 39.994 40.800 -0.057 0.000 1.090 386 D HN 0.317 nan 8.370 nan 0.000 0.433 387 L N 0.255 121.460 121.223 -0.030 0.000 2.439 387 L HA 0.222 4.567 4.340 0.008 0.000 0.261 387 L C 1.081 177.898 176.870 -0.088 0.000 1.153 387 L CA -0.373 54.468 54.840 0.003 0.000 0.808 387 L CB 0.503 42.627 42.059 0.109 0.000 1.126 387 L HN -0.081 nan 8.230 nan 0.000 0.460 388 D N 0.391 120.757 120.400 -0.057 0.000 2.435 388 D HA 0.017 4.662 4.640 0.008 0.000 0.230 388 D C 1.055 177.170 176.300 -0.309 0.000 1.215 388 D CA -0.193 53.734 54.000 -0.123 0.000 0.947 388 D CB 0.813 41.596 40.800 -0.029 0.000 1.048 388 D HN 0.596 nan 8.370 nan 0.000 0.512 389 T N 0.909 115.091 114.554 -0.619 0.000 3.148 389 T HA -0.061 4.294 4.350 0.008 0.000 0.253 389 T C 1.399 175.700 174.700 -0.665 0.000 1.134 389 T CA 0.023 61.305 62.100 -1.363 0.000 1.051 389 T CB -0.073 67.888 68.868 -1.511 0.000 0.959 389 T HN 0.350 nan 8.240 nan 0.000 0.525 390 R N 0.606 120.932 120.500 -0.291 0.000 2.310 390 R HA 0.304 4.649 4.340 0.008 0.000 0.202 390 R C 0.677 176.990 176.300 0.021 0.000 0.933 390 R CA 0.032 56.068 56.100 -0.106 0.000 1.054 390 R CB -0.517 29.732 30.300 -0.085 0.000 0.985 390 R HN 0.295 nan 8.270 nan 0.000 0.489 391 T N -0.780 113.832 114.554 0.096 0.000 2.952 391 T HA 0.186 4.541 4.350 0.008 0.000 0.305 391 T C 0.796 175.680 174.700 0.306 0.000 1.064 391 T CA -0.266 61.934 62.100 0.165 0.000 1.008 391 T CB 1.676 70.602 68.868 0.097 0.000 1.078 391 T HN 0.268 nan 8.240 nan 0.000 0.459 392 T N 0.956 115.644 114.554 0.224 0.000 2.867 392 T HA -0.084 4.271 4.350 0.008 0.000 0.268 392 T C 2.066 176.825 174.700 0.098 0.000 1.057 392 T CA 1.630 63.821 62.100 0.153 0.000 1.136 392 T CB -0.546 68.360 68.868 0.063 0.000 0.874 392 T HN 0.690 nan 8.240 nan 0.000 0.466 393 S N 1.933 117.693 115.700 0.099 0.000 2.561 393 S HA -0.013 4.462 4.470 0.008 0.000 0.225 393 S C 2.110 176.760 174.600 0.084 0.000 0.977 393 S CA 0.642 58.882 58.200 0.067 0.000 0.926 393 S CB -0.781 62.450 63.200 0.051 0.000 0.769 393 S HN 0.734 nan 8.310 nan 0.000 0.533 394 S N 1.945 117.731 115.700 0.144 0.000 2.515 394 S HA 0.140 4.615 4.470 0.008 0.000 0.231 394 S C 1.026 175.712 174.600 0.143 0.000 0.987 394 S CA 0.415 58.708 58.200 0.155 0.000 0.936 394 S CB -1.086 62.238 63.200 0.207 0.000 0.766 394 S HN 0.689 nan 8.310 nan 0.000 0.528 395 L N 0.547 121.823 121.223 0.089 0.000 3.843 395 L HA -0.185 4.160 4.340 0.008 0.000 0.411 395 L C 1.684 178.567 176.870 0.021 0.000 1.205 395 L CA 0.702 55.538 54.840 -0.008 0.000 0.945 395 L CB -2.609 39.449 42.059 -0.001 0.000 1.929 395 L HN 0.729 nan 8.230 nan 0.000 0.934 396 W N 0.181 121.492 121.300 0.019 0.000 2.342 396 W HA -0.168 4.498 4.660 0.008 0.000 0.297 396 W C 1.745 178.281 176.519 0.028 0.000 1.213 396 W CA 1.437 58.796 57.345 0.023 0.000 1.251 396 W CB -0.734 28.737 29.460 0.017 0.000 1.136 396 W HN 0.291 nan 8.180 nan 0.000 0.526 397 K N 1.086 121.064 120.400 -0.702 0.000 2.026 397 K HA -0.168 4.157 4.320 0.008 0.000 0.208 397 K C 1.550 178.015 176.600 -0.225 0.000 1.048 397 K CA 2.390 58.305 56.287 -0.620 0.000 0.929 397 K CB -0.417 31.573 32.500 -0.849 0.000 0.713 397 K HN 0.063 nan 8.250 nan 0.000 0.439 398 D N 0.714 121.004 120.400 -0.183 0.000 2.117 398 D HA -0.137 4.508 4.640 0.008 0.000 0.197 398 D C 1.683 177.975 176.300 -0.014 0.000 0.987 398 D CA 1.264 55.212 54.000 -0.087 0.000 0.829 398 D CB 0.027 40.783 40.800 -0.073 0.000 0.961 398 D HN 0.138 nan 8.370 nan 0.000 0.460 399 K N 0.401 120.818 120.400 0.029 0.000 2.057 399 K HA 0.031 4.356 4.320 0.008 0.000 0.206 399 K C 2.193 178.857 176.600 0.106 0.000 1.050 399 K CA 1.037 57.370 56.287 0.077 0.000 0.935 399 K CB -0.093 32.473 32.500 0.109 0.000 0.715 399 K HN 0.091 nan 8.250 nan 0.000 0.439 400 A N 1.682 124.583 122.820 0.135 0.000 1.873 400 A HA -0.068 4.257 4.320 0.008 0.000 0.215 400 A C 2.419 180.085 177.584 0.135 0.000 1.186 400 A CA 1.664 53.809 52.037 0.181 0.000 0.616 400 A CB -0.768 18.376 19.000 0.239 0.000 0.823 400 A HN 0.299 nan 8.150 nan 0.000 0.442 401 A N -0.382 122.476 122.820 0.064 0.000 1.903 401 A HA -0.134 4.192 4.320 0.008 0.000 0.219 401 A C 2.248 179.843 177.584 0.019 0.000 1.191 401 A CA 2.163 54.211 52.037 0.019 0.000 0.638 401 A CB -1.157 17.818 19.000 -0.042 0.000 0.823 401 A HN 0.459 nan 8.150 nan 0.000 0.451 402 V N 0.126 120.057 119.914 0.028 0.000 2.332 402 V HA -0.222 3.903 4.120 0.008 0.000 0.248 402 V C 2.591 178.717 176.094 0.053 0.000 1.055 402 V CA 2.226 64.547 62.300 0.035 0.000 1.038 402 V CB -0.705 31.146 31.823 0.047 0.000 0.651 402 V HN 0.534 nan 8.190 nan 0.000 0.450 403 E N -0.168 120.087 120.200 0.093 0.000 2.107 403 E HA -0.092 4.263 4.350 0.008 0.000 0.191 403 E C 2.125 178.760 176.600 0.058 0.000 0.982 403 E CA 1.061 57.539 56.400 0.131 0.000 0.809 403 E CB -0.285 29.487 29.700 0.120 0.000 0.756 403 E HN 0.585 nan 8.360 nan 0.000 0.459 404 I N 1.679 122.308 120.570 0.099 0.000 2.179 404 I HA -0.279 3.896 4.170 0.008 0.000 0.242 404 I C 2.156 178.251 176.117 -0.037 0.000 1.088 404 I CA 0.938 62.293 61.300 0.093 0.000 1.357 404 I CB -0.343 37.776 38.000 0.198 0.000 1.051 404 I HN 0.076 nan 8.210 nan 0.000 0.409 405 N N 0.706 119.382 118.700 -0.040 0.000 2.104 405 N HA -0.192 4.553 4.740 0.008 0.000 0.190 405 N C 1.930 177.392 175.510 -0.080 0.000 1.024 405 N CA 1.296 54.301 53.050 -0.075 0.000 0.853 405 N CB -0.241 38.207 38.487 -0.065 0.000 1.008 405 N HN 0.200 nan 8.380 nan 0.000 0.424 406 L N 1.595 122.770 121.223 -0.081 0.000 2.046 406 L HA -0.080 4.265 4.340 0.008 0.000 0.208 406 L C 2.298 179.023 176.870 -0.241 0.000 1.077 406 L CA 1.525 56.278 54.840 -0.146 0.000 0.747 406 L CB -0.875 41.078 42.059 -0.177 0.000 0.896 406 L HN 0.075 nan 8.230 nan 0.000 0.432 407 A N -1.133 121.491 122.820 -0.326 0.000 1.908 407 A HA -0.191 4.134 4.320 0.008 0.000 0.218 407 A C 2.280 179.767 177.584 -0.162 0.000 1.181 407 A CA 2.190 53.979 52.037 -0.413 0.000 0.627 407 A CB -1.194 17.256 19.000 -0.917 0.000 0.818 407 A HN 0.315 nan 8.150 nan 0.000 0.445 408 V N -0.151 119.696 119.914 -0.110 0.000 2.287 408 V HA -0.281 3.844 4.120 0.008 0.000 0.248 408 V C 2.581 178.671 176.094 -0.007 0.000 1.053 408 V CA 2.081 64.355 62.300 -0.044 0.000 1.027 408 V CB -0.783 30.934 31.823 -0.177 0.000 0.646 408 V HN 0.566 nan 8.190 nan 0.000 0.447 409 L N -0.969 120.223 121.223 -0.052 0.000 2.017 409 L HA -0.214 4.131 4.340 0.008 0.000 0.208 409 L C 2.578 179.479 176.870 0.053 0.000 1.073 409 L CA 1.962 56.795 54.840 -0.011 0.000 0.745 409 L CB -0.654 41.400 42.059 -0.009 0.000 0.894 409 L HN 0.366 nan 8.230 nan 0.000 0.432 410 H N -1.051 117.975 119.070 -0.073 0.000 2.462 410 H HA -0.075 4.486 4.556 0.009 0.000 0.292 410 H C 2.394 177.707 175.328 -0.024 0.000 1.049 410 H CA 1.406 57.407 56.048 -0.078 0.000 1.334 410 H CB 0.267 29.927 29.762 -0.170 0.000 1.404 410 H HN 0.187 nan 8.280 nan 0.000 0.544 411 S N -0.592 115.154 115.700 0.076 0.000 2.357 411 S HA -0.087 4.388 4.470 0.008 0.000 0.221 411 S C 1.748 176.389 174.600 0.069 0.000 1.031 411 S CA 0.857 59.096 58.200 0.065 0.000 0.982 411 S CB -0.300 62.962 63.200 0.103 0.000 0.853 411 S HN 0.287 nan 8.310 nan 0.000 0.458 412 F N 2.242 122.163 119.950 -0.049 0.000 2.134 412 F HA -0.110 4.422 4.527 0.008 0.000 0.299 412 F C 2.638 178.395 175.800 -0.072 0.000 1.097 412 F CA 1.099 59.080 58.000 -0.033 0.000 1.264 412 F CB -0.661 38.338 39.000 -0.003 0.000 1.001 412 F HN 0.223 nan 8.300 nan 0.000 0.479 413 Q N -0.635 119.202 119.800 0.061 0.000 2.084 413 Q HA -0.203 4.142 4.340 0.008 0.000 0.202 413 Q C 2.219 178.138 176.000 -0.135 0.000 0.978 413 Q CA 1.362 57.120 55.803 -0.074 0.000 0.844 413 Q CB -0.455 28.185 28.738 -0.163 0.000 0.898 413 Q HN 0.339 nan 8.270 nan 0.000 0.426 414 L N 0.372 121.492 121.223 -0.172 0.000 2.056 414 L HA -0.061 4.284 4.340 0.008 0.000 0.207 414 L C 1.982 178.793 176.870 -0.099 0.000 1.078 414 L CA 1.877 56.627 54.840 -0.150 0.000 0.749 414 L CB -0.560 41.421 42.059 -0.130 0.000 0.901 414 L HN 0.110 nan 8.230 nan 0.000 0.433 415 A N -1.258 121.503 122.820 -0.097 0.000 2.235 415 A HA -0.030 4.296 4.320 0.008 0.000 0.208 415 A C 0.808 178.338 177.584 -0.089 0.000 1.172 415 A CA 0.283 52.257 52.037 -0.105 0.000 0.786 415 A CB -0.412 18.488 19.000 -0.166 0.000 0.804 415 A HN 0.455 nan 8.150 nan 0.000 0.479 416 K N -1.141 119.216 120.400 -0.072 0.000 3.096 416 K HA -0.130 4.195 4.320 0.008 0.000 0.266 416 K C -0.671 175.902 176.600 -0.044 0.000 1.043 416 K CA 0.810 57.063 56.287 -0.057 0.000 0.758 416 K CB -2.644 29.822 32.500 -0.057 0.000 1.260 416 K HN 0.286 nan 8.250 nan 0.000 0.481 417 V N 1.348 121.250 119.914 -0.020 0.000 2.398 417 V HA 0.135 4.260 4.120 0.008 0.000 0.286 417 V C 0.862 177.041 176.094 0.142 0.000 1.026 417 V CA -0.634 61.688 62.300 0.037 0.000 0.868 417 V CB 1.871 33.657 31.823 -0.062 0.000 0.982 417 V HN 0.279 nan 8.190 nan 0.000 0.443 418 T N 6.610 121.197 114.554 0.054 0.000 2.849 418 T HA 0.271 4.626 4.350 0.008 0.000 0.289 418 T C -0.253 174.496 174.700 0.082 0.000 1.010 418 T CA 1.081 63.134 62.100 -0.079 0.000 1.161 418 T CB -0.153 68.527 68.868 -0.313 0.000 0.989 418 T HN 0.556 nan 8.240 nan 0.000 0.523 419 I N 2.863 123.430 120.570 -0.006 0.000 2.918 419 I HA 0.646 4.821 4.170 0.008 0.000 0.301 419 I C -1.456 174.685 176.117 0.039 0.000 1.312 419 I CA -0.976 60.366 61.300 0.070 0.000 1.007 419 I CB 2.016 40.002 38.000 -0.024 0.000 1.281 419 I HN 0.422 nan 8.210 nan 0.000 0.440 420 V N 5.397 125.401 119.914 0.150 0.000 2.588 420 V HA 0.476 4.601 4.120 0.008 0.000 0.304 420 V C -1.073 175.075 176.094 0.090 0.000 1.042 420 V CA -0.318 62.067 62.300 0.141 0.000 0.877 420 V CB 2.062 34.056 31.823 0.285 0.000 0.996 420 V HN 0.883 nan 8.190 nan 0.000 0.425 421 D N 4.251 124.678 120.400 0.045 0.000 2.358 421 D HA 0.135 4.780 4.640 0.008 0.000 0.244 421 D C 1.290 177.579 176.300 -0.018 0.000 1.163 421 D CA 0.297 54.303 54.000 0.010 0.000 0.945 421 D CB 0.463 41.240 40.800 -0.037 0.000 1.152 421 D HN 0.726 nan 8.370 nan 0.000 0.451 422 H N -0.088 118.895 119.070 -0.144 0.000 2.457 422 H HA -0.127 4.434 4.556 0.008 0.000 0.294 422 H C 1.044 176.267 175.328 -0.176 0.000 1.064 422 H CA 1.284 57.220 56.048 -0.186 0.000 1.330 422 H CB -0.596 29.005 29.762 -0.270 0.000 1.395 422 H HN 0.516 nan 8.280 nan 0.000 0.541 423 H N 1.248 120.112 119.070 -0.343 0.000 2.326 423 H HA 0.120 4.681 4.556 0.008 0.000 0.301 423 H C 2.475 177.780 175.328 -0.039 0.000 1.081 423 H CA 1.431 57.376 56.048 -0.172 0.000 1.334 423 H CB -0.304 29.326 29.762 -0.219 0.000 1.385 423 H HN 0.532 nan 8.280 nan 0.000 0.504 424 A N 1.205 124.074 122.820 0.082 0.000 1.929 424 A HA 0.045 4.370 4.320 0.008 0.000 0.216 424 A C 2.679 180.334 177.584 0.119 0.000 1.176 424 A CA 1.359 53.452 52.037 0.094 0.000 0.628 424 A CB -0.663 18.384 19.000 0.078 0.000 0.816 424 A HN 0.410 nan 8.150 nan 0.000 0.444 425 A N 0.071 122.961 122.820 0.116 0.000 1.877 425 A HA -0.127 4.198 4.320 0.008 0.000 0.216 425 A C 2.478 180.159 177.584 0.161 0.000 1.186 425 A CA 2.663 54.787 52.037 0.145 0.000 0.620 425 A CB -1.487 17.587 19.000 0.123 0.000 0.822 425 A HN 0.742 nan 8.150 nan 0.000 0.443 426 T N -2.486 112.148 114.554 0.133 0.000 2.821 426 T HA -0.102 4.253 4.350 0.008 0.000 0.267 426 T C 1.702 176.530 174.700 0.213 0.000 1.046 426 T CA 1.421 63.623 62.100 0.171 0.000 1.139 426 T CB -0.855 68.085 68.868 0.121 0.000 0.871 426 T HN 0.055 nan 8.240 nan 0.000 0.454 427 V N 1.870 121.885 119.914 0.169 0.000 2.287 427 V HA -0.202 3.923 4.120 0.008 0.000 0.248 427 V C 3.089 179.277 176.094 0.157 0.000 1.053 427 V CA 2.259 64.649 62.300 0.150 0.000 1.027 427 V CB -1.018 30.875 31.823 0.115 0.000 0.646 427 V HN 0.542 nan 8.190 nan 0.000 0.447 428 S N -0.713 115.089 115.700 0.171 0.000 2.382 428 S HA -0.178 4.298 4.470 0.008 0.000 0.228 428 S C 1.737 176.465 174.600 0.215 0.000 1.027 428 S CA 1.706 60.010 58.200 0.173 0.000 0.991 428 S CB -0.424 62.885 63.200 0.181 0.000 0.823 428 S HN 0.619 nan 8.310 nan 0.000 0.469 429 F N 1.901 121.918 119.950 0.111 0.000 2.259 429 F HA -0.018 4.513 4.527 0.008 0.000 0.298 429 F C 2.007 177.899 175.800 0.153 0.000 1.088 429 F CA 0.993 59.073 58.000 0.134 0.000 1.358 429 F CB -0.230 38.829 39.000 0.097 0.000 1.040 429 F HN 0.086 nan 8.300 nan 0.000 0.505 430 M N 0.247 119.934 119.600 0.145 0.000 2.086 430 M HA -0.180 4.305 4.480 0.008 0.000 0.261 430 M C 2.234 178.521 176.300 -0.022 0.000 1.067 430 M CA 1.541 56.870 55.300 0.049 0.000 1.116 430 M CB -1.294 31.376 32.600 0.117 0.000 1.348 430 M HN 0.062 nan 8.290 nan 0.000 0.407 431 K N -0.199 120.218 120.400 0.028 0.000 2.063 431 K HA -0.221 4.104 4.320 0.008 0.000 0.208 431 K C 1.987 178.579 176.600 -0.013 0.000 1.048 431 K CA 1.891 58.188 56.287 0.018 0.000 0.928 431 K CB -0.707 31.825 32.500 0.055 0.000 0.713 431 K HN 0.417 nan 8.250 nan 0.000 0.442 432 H N -0.021 118.972 119.070 -0.129 0.000 2.353 432 H HA -0.014 4.547 4.556 0.008 0.000 0.300 432 H C 1.740 176.907 175.328 -0.268 0.000 1.090 432 H CA 2.167 58.107 56.048 -0.179 0.000 1.327 432 H CB -0.199 29.436 29.762 -0.212 0.000 1.383 432 H HN 0.177 nan 8.280 nan 0.000 0.508 433 L N 0.055 120.991 121.223 -0.478 0.000 2.013 433 L HA -0.229 4.116 4.340 0.008 0.000 0.212 433 L C 2.220 178.933 176.870 -0.261 0.000 1.073 433 L CA 1.625 56.211 54.840 -0.424 0.000 0.753 433 L CB -0.471 41.398 42.059 -0.317 0.000 0.890 433 L HN 0.378 nan 8.230 nan 0.000 0.432 434 D N -0.105 120.194 120.400 -0.168 0.000 2.104 434 D HA -0.174 4.471 4.640 0.008 0.000 0.194 434 D C 1.968 178.200 176.300 -0.113 0.000 0.994 434 D CA 1.179 55.116 54.000 -0.105 0.000 0.830 434 D CB -0.388 40.378 40.800 -0.057 0.000 0.959 434 D HN 0.285 nan 8.370 nan 0.000 0.452 435 N N 0.940 119.563 118.700 -0.130 0.000 2.069 435 N HA -0.137 4.608 4.740 0.008 0.000 0.191 435 N C 1.619 177.044 175.510 -0.140 0.000 1.031 435 N CA 0.842 53.832 53.050 -0.100 0.000 0.852 435 N CB -0.249 38.209 38.487 -0.048 0.000 1.018 435 N HN 0.279 nan 8.380 nan 0.000 0.423 436 E N 0.512 120.544 120.200 -0.279 0.000 2.208 436 E HA -0.128 4.227 4.350 0.008 0.000 0.193 436 E C 1.844 178.346 176.600 -0.164 0.000 0.988 436 E CA 0.422 56.661 56.400 -0.268 0.000 0.828 436 E CB -0.046 29.384 29.700 -0.450 0.000 0.763 436 E HN 0.337 nan 8.360 nan 0.000 0.478 437 Q N 1.531 121.244 119.800 -0.145 0.000 2.050 437 Q HA -0.113 4.232 4.340 0.008 0.000 0.202 437 Q C 1.825 177.781 176.000 -0.073 0.000 0.980 437 Q CA 1.673 57.420 55.803 -0.093 0.000 0.840 437 Q CB 0.041 28.733 28.738 -0.077 0.000 0.898 437 Q HN 0.108 nan 8.270 nan 0.000 0.424 438 K N -0.719 119.641 120.400 -0.067 0.000 2.057 438 K HA -0.025 4.300 4.320 0.008 0.000 0.206 438 K C 2.019 178.593 176.600 -0.043 0.000 1.050 438 K CA 1.098 57.356 56.287 -0.048 0.000 0.935 438 K CB -0.191 32.288 32.500 -0.036 0.000 0.715 438 K HN 0.248 nan 8.250 nan 0.000 0.439 439 A N 1.148 123.941 122.820 -0.044 0.000 1.897 439 A HA -0.057 4.268 4.320 0.008 0.000 0.215 439 A C 1.799 179.360 177.584 -0.038 0.000 1.181 439 A CA 1.131 53.152 52.037 -0.026 0.000 0.620 439 A CB 0.019 19.020 19.000 0.003 0.000 0.821 439 A HN 0.165 nan 8.150 nan 0.000 0.443 440 R N -2.837 117.627 120.500 -0.061 0.000 2.544 440 R HA 0.248 4.593 4.340 0.008 0.000 0.303 440 R C 0.791 177.050 176.300 -0.068 0.000 0.939 440 R CA 0.543 56.607 56.100 -0.060 0.000 1.102 440 R CB 0.745 31.005 30.300 -0.068 0.000 1.440 440 R HN 0.710 nan 8.270 nan 0.000 0.532 441 G N 1.048 109.803 108.800 -0.075 0.000 2.149 441 G HA2 -0.163 3.802 3.960 0.008 0.000 0.235 441 G HA3 -0.163 3.802 3.960 0.008 0.000 0.235 441 G C 0.207 175.070 174.900 -0.061 0.000 1.018 441 G CA 0.129 45.177 45.100 -0.087 0.000 0.728 441 G HN 0.730 nan 8.290 nan 0.000 0.508 442 G N -2.398 106.379 108.800 -0.037 0.000 2.359 442 G HA2 0.542 4.507 3.960 0.008 0.000 0.293 442 G HA3 0.542 4.507 3.960 0.008 0.000 0.293 442 G C -0.783 174.125 174.900 0.014 0.000 1.300 442 G CA 0.457 45.571 45.100 0.022 0.000 0.888 442 G HN 2.011 nan 8.290 nan 0.000 0.541 443 C N 1.837 121.178 119.300 0.068 0.000 2.924 443 C HA 0.691 5.156 4.460 0.008 0.000 0.400 443 C C -2.602 172.361 174.990 -0.045 0.000 1.032 443 C CA -1.037 57.966 59.018 -0.024 0.000 1.236 443 C CB 1.263 28.925 27.740 -0.131 0.000 1.660 443 C HN 0.722 nan 8.230 nan 0.000 0.510 444 P HA 0.417 nan 4.420 nan 0.000 0.271 444 P C -0.681 176.519 177.300 -0.167 0.000 1.226 444 P CA 0.548 63.276 63.100 -0.619 0.000 0.765 444 P CB 1.092 32.213 31.700 -0.965 0.000 0.835 445 A N 2.712 125.503 122.820 -0.049 0.000 2.459 445 A HA 0.403 4.728 4.320 0.008 0.000 0.296 445 A C -1.071 176.566 177.584 0.087 0.000 1.039 445 A CA -0.565 51.532 52.037 0.100 0.000 0.698 445 A CB 1.269 20.455 19.000 0.310 0.000 1.261 445 A HN 0.448 nan 8.150 nan 0.000 0.405 446 D N 2.141 122.573 120.400 0.053 0.000 2.443 446 D HA 0.129 4.774 4.640 0.008 0.000 0.221 446 D C 0.756 177.173 176.300 0.194 0.000 1.097 446 D CA -0.475 53.581 54.000 0.093 0.000 0.865 446 D CB 0.431 41.207 40.800 -0.039 0.000 1.034 446 D HN 0.617 nan 8.370 nan 0.000 0.511 447 W N 4.333 125.668 121.300 0.058 0.000 2.338 447 W HA -0.221 4.445 4.660 0.009 0.000 0.304 447 W C 1.867 178.418 176.519 0.055 0.000 1.212 447 W CA 1.949 59.318 57.345 0.040 0.000 1.264 447 W CB 0.118 29.580 29.460 0.003 0.000 1.142 447 W HN 0.559 nan 8.180 nan 0.000 0.512 448 A N -1.042 122.043 122.820 0.440 0.000 2.019 448 A HA -0.182 4.143 4.320 0.008 0.000 0.219 448 A C 1.438 179.087 177.584 0.108 0.000 1.164 448 A CA 1.574 53.795 52.037 0.306 0.000 0.644 448 A CB -1.221 17.994 19.000 0.358 0.000 0.805 448 A HN 0.530 nan 8.150 nan 0.000 0.449 449 W N -0.966 120.286 121.300 -0.081 0.000 2.704 449 W HA 0.210 4.875 4.660 0.008 0.000 0.266 449 W C 1.828 178.221 176.519 -0.209 0.000 1.266 449 W CA -0.144 57.130 57.345 -0.118 0.000 1.377 449 W CB -0.064 29.351 29.460 -0.075 0.000 1.082 449 W HN 0.133 nan 8.180 nan 0.000 0.608 450 I N -0.256 120.262 120.570 -0.088 0.000 2.333 450 I HA -0.055 4.120 4.170 0.008 0.000 0.246 450 I C 0.650 176.562 176.117 -0.341 0.000 1.106 450 I CA 0.718 61.842 61.300 -0.293 0.000 1.411 450 I CB -1.391 36.360 38.000 -0.415 0.000 1.082 450 I HN -0.419 nan 8.210 nan 0.000 0.420 451 V N 4.389 124.008 119.914 -0.492 0.000 2.485 451 V HA 0.054 4.179 4.120 0.008 0.000 0.287 451 V C -1.883 174.031 176.094 -0.299 0.000 1.022 451 V CA -0.912 61.089 62.300 -0.498 0.000 1.067 451 V CB 0.031 31.287 31.823 -0.945 0.000 0.967 451 V HN 0.130 nan 8.190 nan 0.000 0.479 452 P HA 0.188 nan 4.420 nan 0.000 0.272 452 P C -1.927 175.249 177.300 -0.207 0.000 1.230 452 P CA -1.397 61.584 63.100 -0.199 0.000 0.788 452 P CB 0.100 31.690 31.700 -0.183 0.000 0.949 453 P HA 0.058 nan 4.420 nan 0.000 0.245 453 P C 0.193 177.378 177.300 -0.192 0.000 1.206 453 P CA 0.840 63.823 63.100 -0.196 0.000 0.781 453 P CB 0.187 31.765 31.700 -0.204 0.000 0.994 454 I N -5.881 114.534 120.570 -0.259 0.000 2.846 454 I HA 0.483 4.658 4.170 0.008 0.000 0.307 454 I C 0.175 176.169 176.117 -0.205 0.000 1.053 454 I CA -1.191 59.972 61.300 -0.228 0.000 1.050 454 I CB 1.841 39.682 38.000 -0.264 0.000 1.239 454 I HN -0.390 nan 8.210 nan 0.000 0.439 455 S N 2.178 117.815 115.700 -0.105 0.000 3.521 455 S HA -0.204 4.271 4.470 0.008 0.000 0.328 455 S C 1.431 176.008 174.600 -0.039 0.000 1.165 455 S CA 0.844 59.026 58.200 -0.029 0.000 0.941 455 S CB -1.734 61.525 63.200 0.097 0.000 0.951 455 S HN 1.278 nan 8.310 nan 0.000 0.539 456 G N 2.248 111.001 108.800 -0.078 0.000 2.766 456 G HA2 -0.392 3.573 3.960 0.008 0.000 0.222 456 G HA3 -0.392 3.573 3.960 0.008 0.000 0.222 456 G C 1.436 176.239 174.900 -0.162 0.000 1.225 456 G CA 1.887 46.961 45.100 -0.044 0.000 0.784 456 G HN 1.397 nan 8.290 nan 0.000 0.631 457 S N -0.245 115.085 115.700 -0.617 0.000 2.607 457 S HA 0.174 4.649 4.470 0.008 0.000 0.224 457 S C 1.929 176.434 174.600 -0.159 0.000 0.969 457 S CA 0.622 58.281 58.200 -0.902 0.000 0.927 457 S CB 0.037 62.432 63.200 -1.342 0.000 0.772 457 S HN 0.070 nan 8.310 nan 0.000 0.533 458 L N 2.533 123.734 121.223 -0.038 0.000 2.554 458 L HA 0.247 4.592 4.340 0.008 0.000 0.226 458 L C 1.354 178.343 176.870 0.197 0.000 1.137 458 L CA 0.704 55.609 54.840 0.108 0.000 0.863 458 L CB -1.009 41.142 42.059 0.154 0.000 0.985 458 L HN 0.614 nan 8.230 nan 0.000 0.451 459 T N -4.432 110.230 114.554 0.180 0.000 2.925 459 T HA 0.393 4.748 4.350 0.008 0.000 0.285 459 T C -1.790 173.062 174.700 0.252 0.000 1.021 459 T CA -1.880 60.349 62.100 0.215 0.000 1.042 459 T CB 2.020 70.980 68.868 0.154 0.000 1.037 459 T HN -0.156 nan 8.240 nan 0.000 0.481 460 P HA -0.022 nan 4.420 nan 0.000 0.225 460 P C 1.752 179.246 177.300 0.323 0.000 1.156 460 P CA 0.689 63.983 63.100 0.322 0.000 0.787 460 P CB -0.332 31.507 31.700 0.233 0.000 0.802 461 V N -4.048 116.007 119.914 0.234 0.000 2.759 461 V HA -0.157 3.968 4.120 0.008 0.000 0.256 461 V C 2.260 178.454 176.094 0.167 0.000 1.080 461 V CA 1.029 63.444 62.300 0.191 0.000 1.101 461 V CB -2.142 29.730 31.823 0.083 0.000 0.698 461 V HN -0.122 nan 8.190 nan 0.000 0.477 462 F N 1.910 121.834 119.950 -0.043 0.000 2.171 462 F HA -0.104 4.428 4.527 0.008 0.000 0.300 462 F C 2.379 178.275 175.800 0.160 0.000 1.090 462 F CA 1.997 59.983 58.000 -0.024 0.000 1.293 462 F CB -0.278 38.574 39.000 -0.246 0.000 1.013 462 F HN 0.290 nan 8.300 nan 0.000 0.486 463 H N -0.849 118.556 119.070 0.559 0.000 2.533 463 H HA 0.122 4.683 4.556 0.008 0.000 0.271 463 H C 0.227 175.802 175.328 0.412 0.000 1.000 463 H CA 0.237 56.563 56.048 0.464 0.000 1.149 463 H CB -0.203 29.806 29.762 0.412 0.000 1.375 463 H HN 0.251 nan 8.280 nan 0.000 0.582 464 Q N 1.871 121.947 119.800 0.460 0.000 2.347 464 Q HA 0.177 4.522 4.340 0.008 0.000 0.262 464 Q C -0.617 175.613 176.000 0.384 0.000 0.980 464 Q CA -0.454 55.576 55.803 0.377 0.000 0.867 464 Q CB 0.831 29.763 28.738 0.322 0.000 1.242 464 Q HN 0.215 nan 8.270 nan 0.000 0.453 465 E N 3.218 123.594 120.200 0.294 0.000 2.398 465 E HA 0.243 4.598 4.350 0.008 0.000 0.263 465 E C -0.512 176.220 176.600 0.220 0.000 1.046 465 E CA 0.421 56.945 56.400 0.208 0.000 0.908 465 E CB 0.741 30.543 29.700 0.170 0.000 0.963 465 E HN 0.593 nan 8.360 nan 0.000 0.431 466 M N 1.613 121.339 119.600 0.211 0.000 2.433 466 M HA 0.323 4.808 4.480 0.008 0.000 0.290 466 M C -1.322 175.087 176.300 0.181 0.000 1.173 466 M CA -0.896 54.541 55.300 0.229 0.000 0.905 466 M CB 2.331 35.124 32.600 0.322 0.000 1.692 466 M HN 0.156 nan 8.290 nan 0.000 0.462 467 V N 1.919 121.949 119.914 0.193 0.000 2.483 467 V HA 0.459 4.584 4.120 0.008 0.000 0.295 467 V C -0.529 175.692 176.094 0.212 0.000 1.035 467 V CA -0.673 61.770 62.300 0.239 0.000 0.896 467 V CB 1.689 33.713 31.823 0.335 0.000 0.986 467 V HN 0.897 nan 8.190 nan 0.000 0.447 468 N N 2.969 121.787 118.700 0.196 0.000 2.314 468 N HA 0.706 5.451 4.740 0.008 0.000 0.294 468 N C -1.803 173.808 175.510 0.169 0.000 1.029 468 N CA -0.448 52.628 53.050 0.042 0.000 0.845 468 N CB 1.939 40.450 38.487 0.040 0.000 1.321 468 N HN 0.738 nan 8.380 nan 0.000 0.481 469 Y N 0.768 121.087 120.300 0.031 0.000 2.641 469 Y HA 0.484 5.039 4.550 0.008 0.000 0.333 469 Y C -1.408 174.501 175.900 0.015 0.000 1.174 469 Y CA -1.132 56.983 58.100 0.025 0.000 1.057 469 Y CB 0.655 39.135 38.460 0.033 0.000 1.322 469 Y HN 0.193 nan 8.280 nan 0.000 0.457 470 I N 3.580 124.247 120.570 0.162 0.000 2.315 470 I HA 0.391 4.566 4.170 0.008 0.000 0.291 470 I C -0.633 175.554 176.117 0.118 0.000 1.006 470 I CA -0.393 60.950 61.300 0.072 0.000 1.265 470 I CB 0.874 38.906 38.000 0.054 0.000 1.387 470 I HN 0.438 nan 8.210 nan 0.000 0.475 471 L N 5.046 126.308 121.223 0.064 0.000 2.330 471 L HA 0.567 4.912 4.340 0.008 0.000 0.271 471 L C 0.050 176.933 176.870 0.022 0.000 1.013 471 L CA -0.530 54.354 54.840 0.073 0.000 0.816 471 L CB 1.989 44.090 42.059 0.070 0.000 1.287 471 L HN 0.511 nan 8.230 nan 0.000 0.435 472 S N 1.410 117.132 115.700 0.037 0.000 2.513 472 S HA 0.628 5.103 4.470 0.008 0.000 0.299 472 S C -2.600 172.029 174.600 0.048 0.000 1.087 472 S CA -1.481 56.731 58.200 0.019 0.000 1.012 472 S CB 1.832 65.058 63.200 0.044 0.000 1.044 472 S HN 0.228 nan 8.310 nan 0.000 0.485 473 P HA 0.358 nan 4.420 nan 0.000 0.266 473 P C -1.363 175.831 177.300 -0.177 0.000 1.193 473 P CA -0.014 63.015 63.100 -0.120 0.000 0.770 473 P CB 0.497 32.081 31.700 -0.193 0.000 0.836 474 A N 2.010 124.694 122.820 -0.228 0.000 2.549 474 A HA 0.669 4.994 4.320 0.008 0.000 0.297 474 A C -1.420 175.983 177.584 -0.302 0.000 1.061 474 A CA -0.499 51.419 52.037 -0.199 0.000 0.690 474 A CB 0.778 19.738 19.000 -0.067 0.000 1.287 474 A HN 0.291 nan 8.150 nan 0.000 0.402 475 F N 1.418 121.342 119.950 -0.044 0.000 2.404 475 F HA 0.585 5.116 4.527 0.007 0.000 0.345 475 F C 1.082 176.891 175.800 0.014 0.000 1.110 475 F CA 0.297 58.288 58.000 -0.014 0.000 1.130 475 F CB 1.374 40.343 39.000 -0.052 0.000 1.129 475 F HN 0.492 nan 8.300 nan 0.000 0.500 476 R N 2.278 122.907 120.500 0.216 0.000 2.670 476 R HA 0.307 4.652 4.340 0.008 0.000 0.289 476 R C -1.301 175.105 176.300 0.176 0.000 0.965 476 R CA -1.198 54.994 56.100 0.154 0.000 0.899 476 R CB 1.848 32.200 30.300 0.088 0.000 1.173 476 R HN 0.571 nan 8.270 nan 0.000 0.456 477 Y N 2.774 123.104 120.300 0.050 0.000 2.480 477 Y HA -0.033 4.522 4.550 0.008 0.000 0.338 477 Y C -0.083 175.826 175.900 0.015 0.000 1.220 477 Y CA 0.595 58.716 58.100 0.035 0.000 1.430 477 Y CB 0.753 39.222 38.460 0.015 0.000 1.311 477 Y HN 0.520 nan 8.280 nan 0.000 0.575 478 Q N 6.421 125.840 119.800 -0.636 0.000 2.389 478 Q HA 0.573 4.918 4.340 0.008 0.000 0.277 478 Q C -3.065 172.551 176.000 -0.640 0.000 1.082 478 Q CA -2.526 53.025 55.803 -0.420 0.000 0.810 478 Q CB 2.421 31.020 28.738 -0.232 0.000 1.374 478 Q HN 0.384 nan 8.270 nan 0.000 0.422 479 P HA 0.056 nan 4.420 nan 0.000 0.276 479 P C -0.747 176.277 177.300 -0.461 0.000 1.235 479 P CA -0.088 62.819 63.100 -0.321 0.000 0.772 479 P CB 0.515 32.100 31.700 -0.193 0.000 0.871 480 D N 5.199 125.231 120.400 -0.612 0.000 2.795 480 D HA -0.096 4.549 4.640 0.008 0.000 0.221 480 D C -1.147 174.592 176.300 -0.936 0.000 1.108 480 D CA -0.161 53.240 54.000 -0.998 0.000 0.832 480 D CB -0.119 39.666 40.800 -1.692 0.000 1.183 480 D HN 0.337 nan 8.370 nan 0.000 0.503 481 P HA 0.022 nan 4.420 nan 0.000 0.227 481 P C 0.273 177.206 177.300 -0.611 0.000 1.161 481 P CA 0.345 63.041 63.100 -0.673 0.000 0.788 481 P CB 0.094 31.371 31.700 -0.705 0.000 0.822 482 W N 0.000 120.837 121.300 -0.772 0.000 2.388 482 W HA 0.000 4.665 4.660 0.008 0.000 0.303 482 W CA 0.000 57.040 57.345 -0.509 0.000 1.226 482 W CB 0.000 29.158 29.460 -0.504 0.000 1.126 482 W HN 0.000 nan 8.180 nan 0.000 0.535