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 3nlt_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 0.000 174.783 174.900 -0.195 0.000 0.946 67 G CA 0.000 45.041 45.100 -0.099 0.000 0.502 68 P HA 0.277 nan 4.420 nan 0.000 0.270 68 P C 0.133 177.314 177.300 -0.199 0.000 1.223 68 P CA -0.291 62.609 63.100 -0.332 0.000 0.785 68 P CB 0.501 31.854 31.700 -0.577 0.000 0.923 69 K N 1.005 121.268 120.400 -0.228 0.000 2.577 69 K HA 0.246 4.571 4.320 0.008 0.000 0.210 69 K C -0.491 175.783 176.600 -0.543 0.000 1.048 69 K CA -0.122 55.951 56.287 -0.358 0.000 1.188 69 K CB -0.232 32.024 32.500 -0.406 0.000 0.910 69 K HN 0.253 nan 8.250 nan 0.000 0.483 70 F N 1.790 121.735 119.950 -0.010 0.000 2.556 70 F HA 0.372 4.904 4.527 0.009 0.000 0.327 70 F C -2.078 173.807 175.800 0.141 0.000 1.059 70 F CA -3.098 54.928 58.000 0.043 0.000 0.953 70 F CB 0.794 39.820 39.000 0.043 0.000 1.227 70 F HN -0.126 nan 8.300 nan 0.000 0.478 71 P HA -0.010 nan 4.420 nan 0.000 0.261 71 P C -0.692 176.760 177.300 0.253 0.000 1.183 71 P CA 0.060 63.292 63.100 0.219 0.000 0.761 71 P CB 0.440 32.235 31.700 0.158 0.000 0.785 72 R N 2.702 123.313 120.500 0.184 0.000 2.357 72 R HA 0.434 4.779 4.340 0.008 0.000 0.296 72 R C -1.172 175.057 176.300 -0.119 0.000 1.052 72 R CA -0.548 55.489 56.100 -0.106 0.000 0.988 72 R CB 0.638 30.909 30.300 -0.048 0.000 1.025 72 R HN 0.226 nan 8.270 nan 0.000 0.469 73 V N 5.164 124.942 119.914 -0.228 0.000 2.419 73 V HA 0.269 4.394 4.120 0.008 0.000 0.287 73 V C -0.504 175.506 176.094 -0.139 0.000 1.017 73 V CA -0.782 61.458 62.300 -0.100 0.000 0.844 73 V CB 1.305 33.103 31.823 -0.042 0.000 1.011 73 V HN 0.755 nan 8.190 nan 0.000 0.429 74 K N 4.078 124.414 120.400 -0.107 0.000 2.123 74 K HA 0.458 4.783 4.320 0.008 0.000 0.259 74 K C -0.308 176.206 176.600 -0.142 0.000 0.960 74 K CA -0.582 55.564 56.287 -0.236 0.000 0.872 74 K CB 1.327 33.554 32.500 -0.456 0.000 1.079 74 K HN 0.682 nan 8.250 nan 0.000 0.440 75 N N 3.821 122.413 118.700 -0.179 0.000 2.408 75 N HA 0.138 4.883 4.740 0.008 0.000 0.280 75 N C -0.537 174.932 175.510 -0.068 0.000 1.002 75 N CA -0.415 52.635 53.050 0.000 0.000 0.907 75 N CB 0.644 39.156 38.487 0.042 0.000 1.161 75 N HN 0.707 nan 8.380 nan 0.000 0.488 76 W N 1.898 123.283 121.300 0.142 0.000 3.077 76 W HA 0.224 4.888 4.660 0.008 0.000 0.266 76 W C 2.068 178.635 176.519 0.080 0.000 1.300 76 W CA -0.214 57.203 57.345 0.119 0.000 1.586 76 W CB 0.376 29.928 29.460 0.153 0.000 1.103 76 W HN 0.672 nan 8.180 nan 0.000 0.652 77 E N 0.666 121.005 120.200 0.232 0.000 2.051 77 E HA -0.130 4.225 4.350 0.008 0.000 0.189 77 E C 1.725 178.350 176.600 0.042 0.000 0.979 77 E CA 1.143 57.571 56.400 0.047 0.000 0.803 77 E CB -0.200 29.464 29.700 -0.059 0.000 0.761 77 E HN 0.250 nan 8.360 nan 0.000 0.451 78 L N -0.889 120.358 121.223 0.040 0.000 2.416 78 L HA 0.270 4.615 4.340 0.008 0.000 0.216 78 L C 1.517 178.368 176.870 -0.031 0.000 1.098 78 L CA 0.462 55.305 54.840 0.005 0.000 0.840 78 L CB 0.360 42.425 42.059 0.010 0.000 0.981 78 L HN 0.416 nan 8.230 nan 0.000 0.462 79 G N 0.782 109.536 108.800 -0.077 0.000 2.147 79 G HA2 -0.281 3.684 3.960 0.008 0.000 0.244 79 G HA3 -0.281 3.684 3.960 0.008 0.000 0.244 79 G C 0.286 175.091 174.900 -0.158 0.000 1.005 79 G CA 0.377 45.386 45.100 -0.152 0.000 0.713 79 G HN 0.453 nan 8.290 nan 0.000 0.515 80 S N -0.430 115.190 115.700 -0.134 0.000 2.617 80 S HA 0.866 5.341 4.470 0.008 0.000 0.283 80 S C -0.055 174.448 174.600 -0.162 0.000 1.189 80 S CA -0.937 57.192 58.200 -0.118 0.000 1.036 80 S CB 2.309 65.467 63.200 -0.070 0.000 1.014 80 S HN 0.494 nan 8.310 nan 0.000 0.522 81 I N 1.931 122.406 120.570 -0.158 0.000 2.689 81 I HA 0.648 4.823 4.170 0.008 0.000 0.299 81 I C 0.088 176.075 176.117 -0.217 0.000 1.059 81 I CA -0.241 60.923 61.300 -0.227 0.000 1.055 81 I CB 1.654 39.511 38.000 -0.238 0.000 1.243 81 I HN 1.090 nan 8.210 nan 0.000 0.425 82 T N 1.337 115.707 114.554 -0.308 0.000 2.853 82 T HA 0.673 5.027 4.350 0.008 0.000 0.311 82 T C -1.420 173.036 174.700 -0.407 0.000 1.307 82 T CA -0.724 61.231 62.100 -0.241 0.000 1.019 82 T CB 1.675 70.479 68.868 -0.107 0.000 1.264 82 T HN 0.258 nan 8.240 nan 0.000 0.497 83 Y N 0.525 120.820 120.300 -0.008 0.000 2.352 83 Y HA 0.494 5.048 4.550 0.008 0.000 0.339 83 Y C 0.248 176.132 175.900 -0.027 0.000 0.992 83 Y CA -0.862 57.248 58.100 0.017 0.000 1.100 83 Y CB 1.571 40.059 38.460 0.047 0.000 1.192 83 Y HN 0.705 nan 8.280 nan 0.000 0.458 84 D N 2.121 122.609 120.400 0.148 0.000 2.380 84 D HA 0.073 4.718 4.640 0.008 0.000 0.230 84 D C 0.581 176.851 176.300 -0.049 0.000 1.154 84 D CA 0.093 54.125 54.000 0.053 0.000 0.859 84 D CB 1.210 42.073 40.800 0.105 0.000 1.045 84 D HN 0.808 nan 8.370 nan 0.000 0.495 85 T N 1.175 115.581 114.554 -0.247 0.000 3.022 85 T HA -0.046 4.309 4.350 0.008 0.000 0.250 85 T C 1.816 176.353 174.700 -0.271 0.000 1.060 85 T CA -0.281 61.499 62.100 -0.533 0.000 1.013 85 T CB 0.185 68.586 68.868 -0.778 0.000 0.982 85 T HN 0.251 nan 8.240 nan 0.000 0.508 86 L N 2.541 123.659 121.223 -0.175 0.000 2.131 86 L HA 0.030 4.375 4.340 0.008 0.000 0.210 86 L C 2.631 179.340 176.870 -0.269 0.000 1.092 86 L CA 1.157 55.922 54.840 -0.125 0.000 0.759 86 L CB -1.006 41.063 42.059 0.016 0.000 0.903 86 L HN 0.649 nan 8.230 nan 0.000 0.435 87 C N -1.497 117.470 119.300 -0.555 0.000 2.422 87 C HA -0.002 4.463 4.460 0.008 0.000 0.279 87 C C 2.850 177.630 174.990 -0.350 0.000 1.305 87 C CA 0.195 58.640 59.018 -0.955 0.000 1.757 87 C CB -2.129 25.034 27.740 -0.961 0.000 1.962 87 C HN 0.591 nan 8.230 nan 0.000 0.499 88 A N 0.104 122.849 122.820 -0.125 0.000 1.986 88 A HA -0.217 4.108 4.320 0.008 0.000 0.220 88 A C 2.316 179.886 177.584 -0.023 0.000 1.171 88 A CA 1.969 54.005 52.037 -0.002 0.000 0.640 88 A CB -0.682 18.393 19.000 0.126 0.000 0.811 88 A HN 0.711 nan 8.150 nan 0.000 0.451 89 Q N 0.044 119.816 119.800 -0.046 0.000 2.369 89 Q HA -0.019 4.325 4.340 0.008 0.000 0.206 89 Q C 0.847 176.858 176.000 0.018 0.000 0.963 89 Q CA 0.597 56.398 55.803 -0.003 0.000 0.894 89 Q CB -0.296 28.448 28.738 0.010 0.000 0.965 89 Q HN 0.544 nan 8.270 nan 0.000 0.475 90 S N 1.413 117.113 115.700 0.000 0.000 2.506 90 S HA -0.016 4.459 4.470 0.008 0.000 0.291 90 S C 0.685 175.310 174.600 0.042 0.000 1.230 90 S CA -0.141 58.088 58.200 0.050 0.000 1.107 90 S CB 0.264 63.504 63.200 0.066 0.000 0.942 90 S HN 0.099 nan 8.310 nan 0.000 0.502 91 Q N 3.152 122.982 119.800 0.050 0.000 2.212 91 Q HA 0.234 4.579 4.340 0.008 0.000 0.213 91 Q C -0.066 175.957 176.000 0.038 0.000 0.874 91 Q CA 0.182 56.010 55.803 0.041 0.000 0.965 91 Q CB 0.230 28.995 28.738 0.044 0.000 1.074 91 Q HN 0.859 nan 8.270 nan 0.000 0.473 92 Q N 0.533 120.359 119.800 0.044 0.000 2.281 92 Q HA 0.210 4.555 4.340 0.008 0.000 0.263 92 Q C -1.584 174.443 176.000 0.044 0.000 0.989 92 Q CA -0.473 55.353 55.803 0.039 0.000 0.852 92 Q CB 1.457 30.215 28.738 0.034 0.000 1.337 92 Q HN -0.090 nan 8.270 nan 0.000 0.418 93 D N 2.172 122.594 120.400 0.036 0.000 2.372 93 D HA 0.396 5.041 4.640 0.008 0.000 0.243 93 D C 0.244 176.566 176.300 0.038 0.000 1.121 93 D CA 0.477 54.500 54.000 0.038 0.000 0.898 93 D CB 1.347 42.164 40.800 0.029 0.000 1.202 93 D HN 0.649 nan 8.370 nan 0.000 0.428 94 G N 0.369 109.195 108.800 0.044 0.000 2.971 94 G HA2 0.458 4.423 3.960 0.008 0.000 0.235 94 G HA3 0.458 4.423 3.960 0.008 0.000 0.235 94 G C -1.719 173.204 174.900 0.037 0.000 1.351 94 G CA -0.643 44.481 45.100 0.040 0.000 1.039 94 G HN 0.360 nan 8.290 nan 0.000 0.563 95 P HA 0.232 nan 4.420 nan 0.000 0.257 95 P C 0.267 177.587 177.300 0.034 0.000 1.241 95 P CA -0.109 63.012 63.100 0.035 0.000 0.816 95 P CB 0.179 31.901 31.700 0.037 0.000 1.150 96 C N 0.954 120.277 119.300 0.038 0.000 2.595 96 C HA 0.583 5.048 4.460 0.008 0.000 0.384 96 C C 1.041 176.049 174.990 0.029 0.000 1.289 96 C CA 0.207 59.246 59.018 0.035 0.000 2.372 96 C CB 0.660 28.424 27.740 0.040 0.000 2.593 96 C HN 0.410 nan 8.230 nan 0.000 0.639 97 T N -1.314 113.254 114.554 0.024 0.000 2.864 97 T HA 0.426 4.781 4.350 0.008 0.000 0.299 97 T C -2.381 172.329 174.700 0.016 0.000 1.166 97 T CA -1.196 60.916 62.100 0.019 0.000 1.007 97 T CB 1.432 70.309 68.868 0.015 0.000 1.219 97 T HN 0.279 nan 8.240 nan 0.000 0.506 98 P HA -0.028 nan 4.420 nan 0.000 0.217 98 P C 1.474 178.779 177.300 0.009 0.000 1.148 98 P CA 0.915 64.021 63.100 0.010 0.000 0.828 98 P CB 0.107 31.812 31.700 0.007 0.000 0.783 99 R N -0.728 119.777 120.500 0.009 0.000 2.115 99 R HA 0.015 4.360 4.340 0.008 0.000 0.226 99 R C 1.027 177.332 176.300 0.008 0.000 1.100 99 R CA 0.832 56.937 56.100 0.007 0.000 0.980 99 R CB -0.097 30.208 30.300 0.007 0.000 0.875 99 R HN 0.260 nan 8.270 nan 0.000 0.445 100 R N -0.116 120.390 120.500 0.011 0.000 2.561 100 R HA 0.136 4.481 4.340 0.008 0.000 0.266 100 R C -1.675 174.634 176.300 0.016 0.000 1.091 100 R CA -0.634 55.473 56.100 0.012 0.000 0.927 100 R CB 0.555 30.862 30.300 0.012 0.000 1.240 100 R HN 0.032 nan 8.270 nan 0.000 0.449 101 C N 4.637 123.947 119.300 0.016 0.000 2.285 101 C HA 0.506 4.971 4.460 0.008 0.000 0.335 101 C C 0.388 175.395 174.990 0.029 0.000 1.267 101 C CA -0.608 58.423 59.018 0.022 0.000 1.762 101 C CB -0.508 27.241 27.740 0.015 0.000 2.365 101 C HN 0.710 nan 8.230 nan 0.000 0.527 102 L N 6.277 127.522 121.223 0.037 0.000 2.818 102 L HA 0.322 4.667 4.340 0.008 0.000 0.243 102 L C 2.219 179.126 176.870 0.061 0.000 1.185 102 L CA 0.861 55.728 54.840 0.045 0.000 0.988 102 L CB -0.621 41.462 42.059 0.041 0.000 1.292 102 L HN 1.066 nan 8.230 nan 0.000 0.519 103 G N 0.132 108.969 108.800 0.062 0.000 2.606 103 G HA2 -0.375 3.590 3.960 0.008 0.000 0.223 103 G HA3 -0.375 3.590 3.960 0.008 0.000 0.223 103 G C 1.546 176.520 174.900 0.123 0.000 1.106 103 G CA 1.437 46.587 45.100 0.084 0.000 0.745 103 G HN 0.535 nan 8.290 nan 0.000 0.597 104 S N -0.532 115.240 115.700 0.120 0.000 2.535 104 S HA 0.351 4.825 4.470 0.008 0.000 0.214 104 S C 0.938 175.640 174.600 0.170 0.000 0.980 104 S CA -0.530 57.767 58.200 0.162 0.000 0.907 104 S CB -0.015 63.258 63.200 0.122 0.000 0.790 104 S HN 0.142 nan 8.310 nan 0.000 0.510 105 L N 2.271 123.571 121.223 0.129 0.000 2.453 105 L HA 0.154 4.499 4.340 0.008 0.000 0.272 105 L C 1.541 178.506 176.870 0.158 0.000 1.182 105 L CA -0.141 54.770 54.840 0.118 0.000 0.858 105 L CB 0.823 42.929 42.059 0.079 0.000 1.120 105 L HN 0.111 nan 8.230 nan 0.000 0.474 106 V N 4.214 124.227 119.914 0.165 0.000 2.283 106 V HA -0.141 3.983 4.120 0.008 0.000 0.243 106 V C 0.583 176.753 176.094 0.126 0.000 1.039 106 V CA 1.177 63.604 62.300 0.211 0.000 1.016 106 V CB -0.132 31.813 31.823 0.204 0.000 0.650 106 V HN 0.674 nan 8.190 nan 0.000 0.449 107 L N -1.009 120.247 121.223 0.056 0.000 2.331 107 L HA 0.787 5.132 4.340 0.008 0.000 0.275 107 L C -2.301 174.610 176.870 0.068 0.000 1.022 107 L CA -1.849 53.024 54.840 0.055 0.000 0.812 107 L CB -0.484 41.547 42.059 -0.047 0.000 1.257 107 L HN -0.062 nan 8.230 nan 0.000 0.435 123 E N -0.041 120.165 120.200 0.010 0.000 2.015 123 E HA -0.284 4.071 4.350 0.008 0.000 0.191 123 E C 1.935 178.543 176.600 0.013 0.000 0.991 123 E CA 1.834 58.239 56.400 0.009 0.000 0.802 123 E CB -0.130 29.574 29.700 0.007 0.000 0.759 123 E HN 0.480 nan 8.360 nan 0.000 0.447 124 Q N 0.793 120.602 119.800 0.015 0.000 2.181 124 Q HA -0.137 4.207 4.340 0.008 0.000 0.205 124 Q C 2.184 178.200 176.000 0.027 0.000 0.980 124 Q CA 1.286 57.101 55.803 0.019 0.000 0.862 124 Q CB -0.262 28.486 28.738 0.017 0.000 0.905 124 Q HN 0.459 nan 8.270 nan 0.000 0.429 125 L N -0.970 120.271 121.223 0.030 0.000 2.044 125 L HA -0.128 4.216 4.340 0.008 0.000 0.205 125 L C 1.915 178.811 176.870 0.044 0.000 1.075 125 L CA 0.785 55.654 54.840 0.049 0.000 0.747 125 L CB -0.304 41.788 42.059 0.056 0.000 0.903 125 L HN 0.346 nan 8.230 nan 0.000 0.435 126 L N -0.155 121.078 121.223 0.017 0.000 2.012 126 L HA -0.229 4.115 4.340 0.008 0.000 0.210 126 L C 2.911 179.779 176.870 -0.004 0.000 1.073 126 L CA 2.318 57.149 54.840 -0.014 0.000 0.748 126 L CB -0.817 41.232 42.059 -0.017 0.000 0.891 126 L HN 0.541 nan 8.230 nan 0.000 0.431 127 S N -2.108 113.600 115.700 0.015 0.000 2.423 127 S HA -0.199 4.276 4.470 0.008 0.000 0.231 127 S C 1.863 176.494 174.600 0.051 0.000 1.014 127 S CA 0.872 59.087 58.200 0.026 0.000 0.965 127 S CB -0.459 62.755 63.200 0.024 0.000 0.785 127 S HN 0.593 nan 8.310 nan 0.000 0.495 128 Q N 0.753 120.591 119.800 0.063 0.000 2.083 128 Q HA 0.079 4.423 4.340 0.008 0.000 0.198 128 Q C 2.604 178.692 176.000 0.146 0.000 0.969 128 Q CA 1.282 57.143 55.803 0.095 0.000 0.838 128 Q CB -0.433 28.355 28.738 0.084 0.000 0.900 128 Q HN 0.774 nan 8.270 nan 0.000 0.436 129 A N 1.195 124.086 122.820 0.119 0.000 1.873 129 A HA -0.171 4.153 4.320 0.008 0.000 0.215 129 A C 2.010 179.655 177.584 0.102 0.000 1.186 129 A CA 1.011 53.120 52.037 0.119 0.000 0.616 129 A CB -0.399 18.506 19.000 -0.158 0.000 0.823 129 A HN 0.195 nan 8.150 nan 0.000 0.442 130 R N -0.508 120.015 120.500 0.039 0.000 2.096 130 R HA -0.219 4.126 4.340 0.008 0.000 0.240 130 R C 1.997 178.358 176.300 0.102 0.000 1.139 130 R CA 1.928 58.057 56.100 0.048 0.000 0.952 130 R CB -0.618 29.697 30.300 0.026 0.000 0.854 130 R HN 0.722 nan 8.270 nan 0.000 0.436 131 D N -0.088 120.385 120.400 0.122 0.000 2.104 131 D HA -0.211 4.434 4.640 0.008 0.000 0.194 131 D C 1.701 178.117 176.300 0.194 0.000 0.994 131 D CA 1.230 55.315 54.000 0.141 0.000 0.830 131 D CB -0.125 40.757 40.800 0.138 0.000 0.959 131 D HN 0.162 nan 8.370 nan 0.000 0.452 132 F N 0.712 120.739 119.950 0.128 0.000 2.146 132 F HA -0.061 4.470 4.527 0.007 0.000 0.298 132 F C 1.909 177.834 175.800 0.209 0.000 1.096 132 F CA 0.944 59.054 58.000 0.185 0.000 1.275 132 F CB -0.170 38.946 39.000 0.194 0.000 1.008 132 F HN -0.005 nan 8.300 nan 0.000 0.480 133 I N 1.037 121.576 120.570 -0.051 0.000 2.264 133 I HA -0.314 3.861 4.170 0.008 0.000 0.248 133 I C 1.903 177.988 176.117 -0.054 0.000 1.111 133 I CA 1.228 62.478 61.300 -0.083 0.000 1.382 133 I CB -1.538 36.518 38.000 0.094 0.000 1.060 133 I HN 0.251 nan 8.210 nan 0.000 0.418 134 N N 0.954 119.661 118.700 0.012 0.000 2.166 134 N HA -0.186 4.559 4.740 0.008 0.000 0.186 134 N C 1.838 177.306 175.510 -0.071 0.000 1.019 134 N CA 1.083 54.144 53.050 0.019 0.000 0.856 134 N CB -0.268 38.286 38.487 0.111 0.000 0.993 134 N HN 0.532 nan 8.380 nan 0.000 0.426 135 Q N -0.705 119.054 119.800 -0.069 0.000 2.079 135 Q HA -0.143 4.202 4.340 0.008 0.000 0.200 135 Q C 1.717 177.520 176.000 -0.328 0.000 0.974 135 Q CA 1.003 56.784 55.803 -0.037 0.000 0.840 135 Q CB -0.229 28.633 28.738 0.207 0.000 0.898 135 Q HN 0.447 nan 8.270 nan 0.000 0.430 136 Y N 0.290 120.142 120.300 -0.747 0.000 2.114 136 Y HA -0.295 4.259 4.550 0.006 0.000 0.284 136 Y C 1.786 177.144 175.900 -0.904 0.000 1.143 136 Y CA 1.528 58.910 58.100 -1.198 0.000 1.135 136 Y CB -0.531 37.293 38.460 -1.060 0.000 0.980 136 Y HN 0.047 nan 8.280 nan 0.000 0.499 137 Y N -0.284 119.632 120.300 -0.640 0.000 2.165 137 Y HA -0.262 4.294 4.550 0.009 0.000 0.286 137 Y C 2.959 178.574 175.900 -0.475 0.000 1.155 137 Y CA 1.870 59.586 58.100 -0.640 0.000 1.164 137 Y CB -0.933 37.012 38.460 -0.858 0.000 0.978 137 Y HN 0.097 nan 8.280 nan 0.000 0.513 138 S N -0.442 115.107 115.700 -0.252 0.000 2.369 138 S HA -0.301 4.174 4.470 0.008 0.000 0.225 138 S C 2.353 176.810 174.600 -0.239 0.000 1.043 138 S CA 1.918 60.013 58.200 -0.175 0.000 1.074 138 S CB -0.797 62.344 63.200 -0.099 0.000 0.962 138 S HN 0.668 nan 8.310 nan 0.000 0.433 139 S N 1.758 117.234 115.700 -0.374 0.000 2.419 139 S HA -0.099 4.376 4.470 0.008 0.000 0.235 139 S C 1.590 175.978 174.600 -0.352 0.000 1.019 139 S CA 1.305 59.315 58.200 -0.317 0.000 0.982 139 S CB -0.801 62.146 63.200 -0.422 0.000 0.789 139 S HN 0.717 nan 8.310 nan 0.000 0.490 140 I N -3.299 116.959 120.570 -0.521 0.000 3.861 140 I HA 0.427 4.602 4.170 0.008 0.000 0.329 140 I C -0.277 175.698 176.117 -0.236 0.000 1.321 140 I CA -0.508 60.548 61.300 -0.406 0.000 1.126 140 I CB -0.031 37.619 38.000 -0.583 0.000 1.018 140 I HN -0.118 nan 8.210 nan 0.000 0.407 141 K N 2.030 122.320 120.400 -0.184 0.000 3.161 141 K HA -0.130 4.195 4.320 0.008 0.000 0.270 141 K C -0.100 176.473 176.600 -0.045 0.000 1.115 141 K CA 0.449 56.679 56.287 -0.093 0.000 0.789 141 K CB -1.730 30.728 32.500 -0.070 0.000 1.256 141 K HN 0.564 nan 8.250 nan 0.000 0.492 142 R N -0.725 119.766 120.500 -0.016 0.000 2.642 142 R HA 0.116 4.461 4.340 0.008 0.000 0.435 142 R C -0.471 175.929 176.300 0.166 0.000 1.046 142 R CA -0.276 55.878 56.100 0.091 0.000 1.103 142 R CB 0.651 31.074 30.300 0.204 0.000 1.425 142 R HN 0.035 nan 8.270 nan 0.000 0.586 143 S N 0.447 116.229 115.700 0.135 0.000 2.466 143 S HA 0.319 4.794 4.470 0.008 0.000 0.286 143 S C 1.273 175.972 174.600 0.165 0.000 1.221 143 S CA 0.866 59.215 58.200 0.249 0.000 1.091 143 S CB 0.713 63.986 63.200 0.121 0.000 0.956 143 S HN 0.679 nan 8.310 nan 0.000 0.501 144 G N 2.495 111.371 108.800 0.127 0.000 2.201 144 G HA2 -0.248 3.717 3.960 0.008 0.000 0.212 144 G HA3 -0.248 3.717 3.960 0.008 0.000 0.212 144 G C 0.264 175.087 174.900 -0.130 0.000 0.994 144 G CA -0.065 44.958 45.100 -0.129 0.000 0.644 144 G HN 1.036 nan 8.290 nan 0.000 0.508 145 S N 0.449 116.122 115.700 -0.046 0.000 2.645 145 S HA 0.500 4.975 4.470 0.008 0.000 0.266 145 S C 1.763 176.314 174.600 -0.081 0.000 1.258 145 S CA 0.691 58.866 58.200 -0.041 0.000 0.990 145 S CB 1.713 64.922 63.200 0.014 0.000 0.967 145 S HN 0.871 nan 8.310 nan 0.000 0.556 146 Q N 1.691 121.459 119.800 -0.054 0.000 2.096 146 Q HA -0.201 4.144 4.340 0.008 0.000 0.208 146 Q C 2.054 178.019 176.000 -0.060 0.000 0.993 146 Q CA 2.561 58.331 55.803 -0.054 0.000 0.862 146 Q CB -1.673 27.048 28.738 -0.027 0.000 0.915 146 Q HN 0.923 nan 8.270 nan 0.000 0.416 147 A N 0.996 123.797 122.820 -0.033 0.000 1.873 147 A HA -0.211 4.114 4.320 0.008 0.000 0.215 147 A C 2.142 179.608 177.584 -0.196 0.000 1.186 147 A CA 1.497 53.528 52.037 -0.010 0.000 0.616 147 A CB -1.197 17.876 19.000 0.122 0.000 0.823 147 A HN 0.751 nan 8.150 nan 0.000 0.442 148 H N -0.149 118.517 119.070 -0.672 0.000 2.257 148 H HA -0.186 4.375 4.556 0.009 0.000 0.292 148 H C 1.979 176.956 175.328 -0.586 0.000 1.075 148 H CA 1.709 57.000 56.048 -1.262 0.000 1.212 148 H CB 0.044 29.289 29.762 -0.861 0.000 1.354 148 H HN 0.461 nan 8.280 nan 0.000 0.497 149 E N 0.494 120.527 120.200 -0.278 0.000 2.153 149 E HA -0.163 4.191 4.350 0.008 0.000 0.194 149 E C 2.153 178.679 176.600 -0.124 0.000 0.988 149 E CA 0.950 57.203 56.400 -0.247 0.000 0.811 149 E CB -0.192 29.358 29.700 -0.248 0.000 0.746 149 E HN 0.696 nan 8.360 nan 0.000 0.466 150 E N 0.661 120.805 120.200 -0.093 0.000 2.051 150 E HA -0.190 4.165 4.350 0.008 0.000 0.192 150 E C 2.170 178.762 176.600 -0.013 0.000 0.991 150 E CA 0.886 57.262 56.400 -0.040 0.000 0.799 150 E CB -0.046 29.644 29.700 -0.017 0.000 0.748 150 E HN -0.074 nan 8.360 nan 0.000 0.449 151 R N 1.328 121.825 120.500 -0.004 0.000 2.103 151 R HA -0.147 4.198 4.340 0.008 0.000 0.242 151 R C 2.084 178.405 176.300 0.034 0.000 1.142 151 R CA 1.363 57.498 56.100 0.057 0.000 0.960 151 R CB -0.849 29.544 30.300 0.155 0.000 0.858 151 R HN 0.194 nan 8.270 nan 0.000 0.439 152 L N 0.130 121.358 121.223 0.008 0.000 1.989 152 L HA -0.264 4.080 4.340 0.008 0.000 0.211 152 L C 2.655 179.506 176.870 -0.031 0.000 1.071 152 L CA 1.997 56.832 54.840 -0.009 0.000 0.749 152 L CB -0.515 41.525 42.059 -0.032 0.000 0.890 152 L HN 0.379 nan 8.230 nan 0.000 0.431 153 Q N -0.709 119.071 119.800 -0.033 0.000 2.135 153 Q HA -0.259 4.085 4.340 0.008 0.000 0.204 153 Q C 2.185 178.177 176.000 -0.012 0.000 0.981 153 Q CA 1.459 57.246 55.803 -0.027 0.000 0.856 153 Q CB -0.092 28.630 28.738 -0.026 0.000 0.902 153 Q HN 0.450 nan 8.270 nan 0.000 0.425 154 E N -0.070 120.131 120.200 0.002 0.000 2.077 154 E HA -0.154 4.201 4.350 0.008 0.000 0.193 154 E C 2.004 178.617 176.600 0.021 0.000 0.989 154 E CA 0.948 57.363 56.400 0.025 0.000 0.800 154 E CB 0.213 29.942 29.700 0.050 0.000 0.746 154 E HN 0.158 nan 8.360 nan 0.000 0.452 155 V N 2.086 121.988 119.914 -0.020 0.000 2.323 155 V HA -0.238 3.886 4.120 0.008 0.000 0.244 155 V C 2.271 178.298 176.094 -0.113 0.000 1.041 155 V CA 2.158 64.392 62.300 -0.109 0.000 1.025 155 V CB -0.506 31.158 31.823 -0.264 0.000 0.656 155 V HN 0.386 nan 8.190 nan 0.000 0.451 156 E N 1.111 121.260 120.200 -0.086 0.000 2.204 156 E HA -0.166 4.189 4.350 0.008 0.000 0.194 156 E C 2.122 178.710 176.600 -0.020 0.000 0.989 156 E CA 1.313 57.679 56.400 -0.057 0.000 0.824 156 E CB -0.389 29.283 29.700 -0.047 0.000 0.756 156 E HN 0.534 nan 8.360 nan 0.000 0.477 157 A N 1.976 124.792 122.820 -0.006 0.000 1.877 157 A HA -0.239 4.086 4.320 0.008 0.000 0.216 157 A C 2.139 179.742 177.584 0.031 0.000 1.186 157 A CA 1.646 53.691 52.037 0.014 0.000 0.620 157 A CB -0.508 18.504 19.000 0.020 0.000 0.822 157 A HN 0.323 nan 8.150 nan 0.000 0.443 158 E N -0.428 119.801 120.200 0.048 0.000 2.072 158 E HA -0.107 4.248 4.350 0.008 0.000 0.191 158 E C 1.991 178.636 176.600 0.076 0.000 0.985 158 E CA 1.245 57.696 56.400 0.086 0.000 0.801 158 E CB -0.085 29.704 29.700 0.149 0.000 0.750 158 E HN 0.348 nan 8.360 nan 0.000 0.452 159 V N 1.314 121.261 119.914 0.055 0.000 2.237 159 V HA -0.300 3.825 4.120 0.008 0.000 0.245 159 V C 2.455 178.569 176.094 0.033 0.000 1.046 159 V CA 1.874 64.203 62.300 0.049 0.000 1.007 159 V CB -0.977 30.858 31.823 0.019 0.000 0.638 159 V HN 0.412 nan 8.190 nan 0.000 0.445 160 A N -0.373 122.459 122.820 0.019 0.000 1.915 160 A HA -0.344 3.981 4.320 0.008 0.000 0.220 160 A C 2.577 180.175 177.584 0.023 0.000 1.198 160 A CA 2.911 54.958 52.037 0.016 0.000 0.647 160 A CB -1.021 17.985 19.000 0.010 0.000 0.825 160 A HN 0.527 nan 8.150 nan 0.000 0.456 161 S N -1.801 113.918 115.700 0.031 0.000 2.387 161 S HA -0.096 4.379 4.470 0.008 0.000 0.226 161 S C 1.841 176.463 174.600 0.038 0.000 1.026 161 S CA 2.248 60.469 58.200 0.034 0.000 0.972 161 S CB -0.324 62.900 63.200 0.041 0.000 0.814 161 S HN 0.931 nan 8.310 nan 0.000 0.477 162 T N -4.333 110.248 114.554 0.045 0.000 3.016 162 T HA 0.503 4.857 4.350 0.008 0.000 0.271 162 T C 1.419 176.139 174.700 0.032 0.000 0.968 162 T CA 0.938 63.064 62.100 0.044 0.000 0.891 162 T CB 0.424 69.328 68.868 0.061 0.000 1.149 162 T HN 0.875 nan 8.240 nan 0.000 0.524 163 G N 0.550 109.370 108.800 0.033 0.000 2.299 163 G HA2 -0.229 3.736 3.960 0.008 0.000 0.237 163 G HA3 -0.229 3.736 3.960 0.008 0.000 0.237 163 G C 0.247 175.164 174.900 0.028 0.000 1.027 163 G CA 0.440 45.556 45.100 0.026 0.000 0.619 163 G HN 0.914 nan 8.290 nan 0.000 0.513 164 T N -0.570 113.993 114.554 0.015 0.000 2.841 164 T HA 0.753 5.108 4.350 0.008 0.000 0.276 164 T C -0.521 174.215 174.700 0.060 0.000 1.003 164 T CA 0.350 62.442 62.100 -0.014 0.000 0.995 164 T CB 1.410 70.180 68.868 -0.163 0.000 1.260 164 T HN 1.262 nan 8.240 nan 0.000 0.581 165 Y N -1.078 119.091 120.300 -0.219 0.000 2.829 165 Y HA 0.739 5.294 4.550 0.008 0.000 0.322 165 Y C -1.092 174.566 175.900 -0.403 0.000 1.357 165 Y CA -1.225 56.758 58.100 -0.195 0.000 1.081 165 Y CB 0.931 39.369 38.460 -0.037 0.000 1.339 165 Y HN 0.607 nan 8.280 nan 0.000 0.469 166 H N 1.018 120.057 119.070 -0.051 0.000 2.768 166 H HA 0.514 5.075 4.556 0.008 0.000 0.371 166 H C -1.068 174.264 175.328 0.007 0.000 1.151 166 H CA -0.829 55.139 56.048 -0.132 0.000 1.165 166 H CB 2.524 32.276 29.762 -0.016 0.000 1.722 166 H HN 0.609 nan 8.280 nan 0.000 0.543 167 L N 2.108 123.391 121.223 0.100 0.000 2.395 167 L HA 0.319 4.663 4.340 0.008 0.000 0.269 167 L C 1.067 178.013 176.870 0.127 0.000 1.133 167 L CA -0.420 54.516 54.840 0.160 0.000 0.812 167 L CB 0.589 42.732 42.059 0.140 0.000 1.125 167 L HN 0.337 nan 8.230 nan 0.000 0.452 168 R N 1.267 121.817 120.500 0.084 0.000 2.582 168 R HA 0.011 4.356 4.340 0.008 0.000 0.271 168 R C 1.107 177.411 176.300 0.005 0.000 1.078 168 R CA -0.296 55.822 56.100 0.029 0.000 1.127 168 R CB 0.850 31.139 30.300 -0.018 0.000 1.038 168 R HN 0.685 nan 8.270 nan 0.000 0.500 169 E N 1.393 121.597 120.200 0.008 0.000 2.055 169 E HA -0.321 4.034 4.350 0.008 0.000 0.209 169 E C 1.535 178.136 176.600 0.002 0.000 1.036 169 E CA 2.660 59.061 56.400 0.001 0.000 0.849 169 E CB 0.003 29.706 29.700 0.004 0.000 0.767 169 E HN 0.699 nan 8.360 nan 0.000 0.461 170 S N -0.097 115.607 115.700 0.006 0.000 2.399 170 S HA -0.174 4.301 4.470 0.008 0.000 0.231 170 S C 1.785 176.420 174.600 0.058 0.000 1.022 170 S CA 1.293 59.529 58.200 0.060 0.000 0.983 170 S CB -0.315 62.955 63.200 0.117 0.000 0.803 170 S HN 0.344 nan 8.310 nan 0.000 0.480 171 E N 0.837 120.920 120.200 -0.195 0.000 2.085 171 E HA -0.128 4.226 4.350 0.008 0.000 0.194 171 E C 2.015 178.756 176.600 0.235 0.000 0.994 171 E CA 1.317 57.597 56.400 -0.200 0.000 0.801 171 E CB -0.339 29.219 29.700 -0.237 0.000 0.743 171 E HN 0.472 nan 8.360 nan 0.000 0.453 172 L N 0.658 121.936 121.223 0.091 0.000 1.994 172 L HA -0.158 4.187 4.340 0.008 0.000 0.208 172 L C 2.245 179.122 176.870 0.012 0.000 1.071 172 L CA 1.477 56.318 54.840 0.002 0.000 0.745 172 L CB -0.589 41.421 42.059 -0.082 0.000 0.892 172 L HN -0.053 nan 8.230 nan 0.000 0.431 173 V N -0.119 119.823 119.914 0.045 0.000 2.324 173 V HA -0.343 3.781 4.120 0.008 0.000 0.250 173 V C 2.403 178.590 176.094 0.155 0.000 1.060 173 V CA 2.272 64.605 62.300 0.055 0.000 1.042 173 V CB -1.036 30.823 31.823 0.060 0.000 0.650 173 V HN 0.607 nan 8.190 nan 0.000 0.450 174 F N 1.887 121.921 119.950 0.141 0.000 2.134 174 F HA -0.024 4.507 4.527 0.007 0.000 0.299 174 F C 2.106 178.048 175.800 0.237 0.000 1.097 174 F CA 1.729 59.869 58.000 0.233 0.000 1.264 174 F CB -0.800 38.419 39.000 0.364 0.000 1.001 174 F HN 0.113 nan 8.300 nan 0.000 0.479 175 G N -0.383 108.463 108.800 0.078 0.000 2.396 175 G HA2 -0.091 3.874 3.960 0.008 0.000 0.214 175 G HA3 -0.091 3.874 3.960 0.008 0.000 0.214 175 G C 1.829 176.551 174.900 -0.296 0.000 1.166 175 G CA 0.616 45.615 45.100 -0.167 0.000 0.793 175 G HN 0.602 nan 8.290 nan 0.000 0.533 176 A N 0.969 123.652 122.820 -0.228 0.000 1.908 176 A HA -0.040 4.285 4.320 0.008 0.000 0.218 176 A C 2.273 179.797 177.584 -0.100 0.000 1.181 176 A CA 1.963 53.864 52.037 -0.226 0.000 0.627 176 A CB -0.350 18.551 19.000 -0.165 0.000 0.818 176 A HN 0.361 nan 8.150 nan 0.000 0.445 177 K N -1.309 119.080 120.400 -0.017 0.000 2.217 177 K HA -0.120 4.205 4.320 0.008 0.000 0.202 177 K C 2.272 178.893 176.600 0.036 0.000 1.051 177 K CA 1.328 57.712 56.287 0.161 0.000 0.952 177 K CB -0.049 32.608 32.500 0.262 0.000 0.736 177 K HN 0.428 nan 8.250 nan 0.000 0.453 178 Q N 0.450 120.095 119.800 -0.259 0.000 2.172 178 Q HA 0.018 4.363 4.340 0.008 0.000 0.200 178 Q C 1.774 177.594 176.000 -0.301 0.000 0.964 178 Q CA 1.351 56.911 55.803 -0.404 0.000 0.855 178 Q CB -0.038 28.316 28.738 -0.640 0.000 0.918 178 Q HN 0.303 nan 8.270 nan 0.000 0.444 179 A N -0.714 121.915 122.820 -0.318 0.000 1.930 179 A HA -0.164 4.160 4.320 0.008 0.000 0.217 179 A C 1.772 179.281 177.584 -0.125 0.000 1.175 179 A CA 1.327 53.125 52.037 -0.399 0.000 0.627 179 A CB -1.069 17.400 19.000 -0.885 0.000 0.815 179 A HN 0.676 nan 8.150 nan 0.000 0.443 180 W N 0.979 122.193 121.300 -0.144 0.000 2.381 180 W HA -0.087 4.576 4.660 0.006 0.000 0.301 180 W C 2.240 178.712 176.519 -0.079 0.000 1.205 180 W CA 1.383 58.735 57.345 0.013 0.000 1.285 180 W CB -0.540 28.944 29.460 0.040 0.000 1.133 180 W HN 0.328 nan 8.180 nan 0.000 0.521 181 R N 0.266 120.667 120.500 -0.165 0.000 2.120 181 R HA -0.170 4.175 4.340 0.008 0.000 0.234 181 R C 1.453 177.578 176.300 -0.293 0.000 1.123 181 R CA 1.668 57.468 56.100 -0.500 0.000 0.975 181 R CB -0.516 29.194 30.300 -0.984 0.000 0.866 181 R HN 0.084 nan 8.270 nan 0.000 0.446 182 N N 0.155 118.736 118.700 -0.198 0.000 2.412 182 N HA 0.028 4.772 4.740 0.008 0.000 0.184 182 N C -0.483 174.971 175.510 -0.093 0.000 1.101 182 N CA 0.480 53.442 53.050 -0.147 0.000 0.881 182 N CB 0.584 38.983 38.487 -0.146 0.000 0.969 182 N HN 0.144 nan 8.380 nan 0.000 0.459 183 A N 1.683 124.491 122.820 -0.019 0.000 2.410 183 A HA 0.308 4.633 4.320 0.008 0.000 0.292 183 A C -1.396 176.172 177.584 -0.026 0.000 1.232 183 A CA -1.002 51.037 52.037 0.005 0.000 0.893 183 A CB 0.425 19.495 19.000 0.118 0.000 1.131 183 A HN -0.023 nan 8.150 nan 0.000 0.530 184 P HA -0.050 nan 4.420 nan 0.000 0.230 184 P C 0.985 178.243 177.300 -0.070 0.000 1.158 184 P CA 1.042 64.086 63.100 -0.092 0.000 0.769 184 P CB 0.216 31.821 31.700 -0.158 0.000 0.807 185 R N -2.496 117.940 120.500 -0.106 0.000 2.437 185 R HA 0.199 4.544 4.340 0.008 0.000 0.257 185 R C -0.050 176.275 176.300 0.040 0.000 0.927 185 R CA -0.160 55.893 56.100 -0.077 0.000 1.078 185 R CB 0.012 30.076 30.300 -0.392 0.000 1.161 185 R HN 0.159 nan 8.270 nan 0.000 0.529 186 C N 0.405 119.719 119.300 0.022 0.000 2.273 186 C HA 0.283 4.748 4.460 0.008 0.000 0.328 186 C C 1.802 176.771 174.990 -0.036 0.000 1.275 186 C CA -0.645 58.408 59.018 0.060 0.000 1.704 186 C CB 0.892 28.736 27.740 0.173 0.000 2.326 186 C HN 0.258 nan 8.230 nan 0.000 0.517 187 V N 5.951 125.796 119.914 -0.115 0.000 3.541 187 V HA 0.202 4.327 4.120 0.008 0.000 0.267 187 V C 1.861 177.981 176.094 0.044 0.000 1.213 187 V CA 2.048 64.177 62.300 -0.286 0.000 1.149 187 V CB -0.154 31.488 31.823 -0.302 0.000 0.822 187 V HN 1.109 nan 8.190 nan 0.000 0.462 188 G N -0.568 108.310 108.800 0.129 0.000 3.026 188 G HA2 -0.050 3.915 3.960 0.008 0.000 0.208 188 G HA3 -0.050 3.915 3.960 0.008 0.000 0.208 188 G C 1.387 176.373 174.900 0.143 0.000 1.169 188 G CA -0.201 45.013 45.100 0.188 0.000 0.788 188 G HN 0.453 nan 8.290 nan 0.000 0.533 189 R N -0.222 120.255 120.500 -0.038 0.000 2.293 189 R HA 0.123 4.468 4.340 0.008 0.000 0.219 189 R C 2.055 177.974 176.300 -0.635 0.000 1.091 189 R CA 0.156 55.924 56.100 -0.553 0.000 1.004 189 R CB -0.215 29.680 30.300 -0.674 0.000 0.865 189 R HN 0.402 nan 8.270 nan 0.000 0.469 190 I N 1.063 121.443 120.570 -0.317 0.000 2.530 190 I HA -0.277 3.898 4.170 0.008 0.000 0.257 190 I C 1.223 177.283 176.117 -0.095 0.000 1.179 190 I CA 1.350 62.612 61.300 -0.064 0.000 1.440 190 I CB 0.140 38.194 38.000 0.090 0.000 1.087 190 I HN 0.247 nan 8.210 nan 0.000 0.440 191 Q N 0.259 119.941 119.800 -0.196 0.000 2.360 191 Q HA -0.100 4.245 4.340 0.008 0.000 0.202 191 Q C 1.633 177.267 176.000 -0.610 0.000 0.915 191 Q CA 0.320 56.001 55.803 -0.204 0.000 0.943 191 Q CB -0.219 28.575 28.738 0.094 0.000 1.064 191 Q HN 0.763 nan 8.270 nan 0.000 0.511 192 W N 0.586 121.189 121.300 -1.161 0.000 2.290 192 W HA -0.213 4.453 4.660 0.011 0.000 0.311 192 W C 1.230 177.474 176.519 -0.457 0.000 1.238 192 W CA 1.415 57.979 57.345 -1.300 0.000 1.255 192 W CB -1.477 27.396 29.460 -0.978 0.000 1.145 192 W HN 0.113 nan 8.180 nan 0.000 0.506 193 G N 1.139 109.199 108.800 -1.232 0.000 2.534 193 G HA2 -0.206 3.759 3.960 0.008 0.000 0.217 193 G HA3 -0.206 3.759 3.960 0.008 0.000 0.217 193 G C 1.054 175.708 174.900 -0.410 0.000 1.128 193 G CA 0.331 44.787 45.100 -1.073 0.000 0.784 193 G HN 0.239 nan 8.290 nan 0.000 0.542 194 K N 0.252 120.520 120.400 -0.221 0.000 2.533 194 K HA 0.430 4.754 4.320 0.008 0.000 0.207 194 K C -1.572 175.108 176.600 0.135 0.000 1.052 194 K CA -0.602 55.667 56.287 -0.031 0.000 1.030 194 K CB 0.291 32.793 32.500 0.003 0.000 1.522 194 K HN 0.144 nan 8.250 nan 0.000 0.543 195 L N 2.102 123.406 121.223 0.135 0.000 2.381 195 L HA 0.401 4.746 4.340 0.008 0.000 0.268 195 L C -1.144 175.724 176.870 -0.005 0.000 0.997 195 L CA -0.385 54.553 54.840 0.163 0.000 0.818 195 L CB 2.011 44.258 42.059 0.313 0.000 1.310 195 L HN 0.299 nan 8.230 nan 0.000 0.416 196 Q N 3.263 123.000 119.800 -0.105 0.000 2.360 196 Q HA 0.507 4.851 4.340 0.008 0.000 0.254 196 Q C -1.712 173.936 176.000 -0.586 0.000 0.975 196 Q CA -0.340 55.251 55.803 -0.353 0.000 0.912 196 Q CB 1.316 29.804 28.738 -0.417 0.000 1.212 196 Q HN 0.537 nan 8.270 nan 0.000 0.452 197 V N 6.165 125.788 119.914 -0.485 0.000 2.348 197 V HA 0.355 4.480 4.120 0.008 0.000 0.270 197 V C -0.583 175.230 176.094 -0.468 0.000 1.037 197 V CA -0.465 61.596 62.300 -0.399 0.000 0.872 197 V CB -0.094 31.607 31.823 -0.203 0.000 1.002 197 V HN 0.633 nan 8.190 nan 0.000 0.464 198 F N 2.890 122.714 119.950 -0.210 0.000 2.404 198 F HA 0.349 4.877 4.527 0.003 0.000 0.358 198 F C 0.624 176.270 175.800 -0.256 0.000 1.120 198 F CA -1.007 56.860 58.000 -0.222 0.000 1.144 198 F CB 0.745 39.608 39.000 -0.229 0.000 1.133 198 F HN 0.418 nan 8.300 nan 0.000 0.495 199 D N 3.002 123.387 120.400 -0.025 0.000 2.317 199 D HA 0.423 5.068 4.640 0.008 0.000 0.252 199 D C -0.191 175.947 176.300 -0.270 0.000 1.174 199 D CA 0.086 54.001 54.000 -0.142 0.000 0.866 199 D CB 1.329 42.080 40.800 -0.081 0.000 1.127 199 D HN 0.637 nan 8.370 nan 0.000 0.467 200 A N 4.697 127.205 122.820 -0.520 0.000 2.795 200 A HA 0.185 4.510 4.320 0.008 0.000 0.282 200 A C 1.129 178.395 177.584 -0.530 0.000 0.964 200 A CA -0.455 51.029 52.037 -0.923 0.000 1.045 200 A CB 0.093 17.942 19.000 -1.918 0.000 1.174 200 A HN 0.567 nan 8.150 nan 0.000 0.493 201 R N 0.550 120.900 120.500 -0.250 0.000 2.313 201 R HA -0.008 4.337 4.340 0.008 0.000 0.199 201 R C 0.563 176.827 176.300 -0.060 0.000 0.958 201 R CA 0.992 57.027 56.100 -0.109 0.000 1.047 201 R CB 0.184 30.485 30.300 0.000 0.000 0.955 201 R HN 0.665 nan 8.270 nan 0.000 0.481 202 D N -0.870 119.501 120.400 -0.050 0.000 2.389 202 D HA -0.054 4.591 4.640 0.008 0.000 0.206 202 D C 0.515 176.879 176.300 0.107 0.000 1.055 202 D CA -0.308 53.718 54.000 0.043 0.000 0.856 202 D CB -0.545 40.299 40.800 0.074 0.000 0.957 202 D HN -0.039 nan 8.370 nan 0.000 0.509 203 C N 1.904 121.257 119.300 0.087 0.000 2.563 203 C HA 0.274 4.739 4.460 0.008 0.000 0.411 203 C C 1.692 176.818 174.990 0.228 0.000 1.386 203 C CA 1.063 60.202 59.018 0.203 0.000 1.703 203 C CB -0.575 27.277 27.740 0.187 0.000 2.596 203 C HN 0.513 nan 8.230 nan 0.000 0.605 204 S N 2.185 118.075 115.700 0.317 0.000 2.820 204 S HA 0.279 4.753 4.470 0.008 0.000 0.265 204 S C -0.089 174.683 174.600 0.287 0.000 1.043 204 S CA 0.388 58.800 58.200 0.354 0.000 1.245 204 S CB -0.225 63.106 63.200 0.219 0.000 1.187 204 S HN 1.408 nan 8.310 nan 0.000 0.673 205 S N -0.168 115.701 115.700 0.282 0.000 2.607 205 S HA 0.818 5.292 4.470 0.008 0.000 0.273 205 S C 0.852 175.566 174.600 0.190 0.000 1.148 205 S CA -0.184 58.132 58.200 0.193 0.000 0.833 205 S CB 1.107 64.392 63.200 0.142 0.000 1.130 205 S HN 0.707 nan 8.310 nan 0.000 0.470 206 A N 0.837 123.744 122.820 0.146 0.000 2.014 206 A HA 0.005 4.329 4.320 0.008 0.000 0.218 206 A C 2.076 179.677 177.584 0.028 0.000 1.163 206 A CA 1.902 54.020 52.037 0.135 0.000 0.652 206 A CB -1.061 18.073 19.000 0.224 0.000 0.808 206 A HN 0.884 nan 8.150 nan 0.000 0.449 207 Q N 0.585 120.456 119.800 0.117 0.000 1.993 207 Q HA -0.213 4.131 4.340 0.008 0.000 0.202 207 Q C 1.923 177.911 176.000 -0.020 0.000 0.984 207 Q CA 2.464 58.280 55.803 0.020 0.000 0.837 207 Q CB -0.514 28.310 28.738 0.144 0.000 0.902 207 Q HN 0.719 nan 8.270 nan 0.000 0.423 208 E N -0.802 119.440 120.200 0.070 0.000 2.118 208 E HA -0.209 4.145 4.350 0.008 0.000 0.195 208 E C 1.988 178.723 176.600 0.225 0.000 0.992 208 E CA 1.261 57.728 56.400 0.112 0.000 0.804 208 E CB -0.149 29.663 29.700 0.186 0.000 0.741 208 E HN 0.470 nan 8.360 nan 0.000 0.458 209 M N -0.200 119.501 119.600 0.168 0.000 2.108 209 M HA -0.162 4.323 4.480 0.008 0.000 0.261 209 M C 2.081 178.444 176.300 0.105 0.000 1.066 209 M CA 1.328 56.692 55.300 0.106 0.000 1.107 209 M CB -0.294 32.203 32.600 -0.172 0.000 1.356 209 M HN 0.228 nan 8.290 nan 0.000 0.406 210 F N 1.170 120.930 119.950 -0.317 0.000 2.051 210 F HA -0.205 4.329 4.527 0.011 0.000 0.296 210 F C 2.308 177.996 175.800 -0.187 0.000 1.122 210 F CA 2.114 59.851 58.000 -0.437 0.000 1.201 210 F CB -1.098 37.274 39.000 -1.046 0.000 0.978 210 F HN 0.073 nan 8.300 nan 0.000 0.472 211 T N 0.113 114.456 114.554 -0.351 0.000 2.624 211 T HA -0.349 4.005 4.350 0.008 0.000 0.266 211 T C 1.764 176.286 174.700 -0.296 0.000 1.050 211 T CA 2.369 64.241 62.100 -0.380 0.000 1.163 211 T CB -1.107 67.596 68.868 -0.275 0.000 0.861 211 T HN 0.346 nan 8.240 nan 0.000 0.443 212 Y N 0.865 121.100 120.300 -0.108 0.000 2.165 212 Y HA -0.066 4.488 4.550 0.007 0.000 0.286 212 Y C 2.291 178.142 175.900 -0.083 0.000 1.155 212 Y CA 0.657 58.715 58.100 -0.070 0.000 1.164 212 Y CB -0.599 37.922 38.460 0.101 0.000 0.978 212 Y HN 0.225 nan 8.280 nan 0.000 0.513 213 I N -1.803 118.837 120.570 0.116 0.000 2.315 213 I HA -0.340 3.835 4.170 0.008 0.000 0.248 213 I C 2.378 178.437 176.117 -0.096 0.000 1.117 213 I CA 0.869 62.191 61.300 0.036 0.000 1.404 213 I CB -0.485 37.541 38.000 0.043 0.000 1.071 213 I HN 0.253 nan 8.210 nan 0.000 0.419 214 C N 0.864 119.990 119.300 -0.290 0.000 2.436 214 C HA -0.145 4.320 4.460 0.008 0.000 0.277 214 C C 2.662 177.552 174.990 -0.166 0.000 1.241 214 C CA 0.949 59.782 59.018 -0.309 0.000 1.721 214 C CB -1.383 26.044 27.740 -0.521 0.000 2.043 214 C HN 0.554 nan 8.230 nan 0.000 0.472 215 N N 0.115 118.700 118.700 -0.192 0.000 2.094 215 N HA -0.188 4.557 4.740 0.008 0.000 0.191 215 N C 1.397 176.837 175.510 -0.117 0.000 1.023 215 N CA 1.783 54.721 53.050 -0.187 0.000 0.857 215 N CB -0.994 37.308 38.487 -0.309 0.000 1.013 215 N HN 0.775 nan 8.380 nan 0.000 0.426 216 H N 0.432 119.386 119.070 -0.193 0.000 2.293 216 H HA 0.042 4.604 4.556 0.010 0.000 0.300 216 H C 2.097 177.469 175.328 0.073 0.000 1.082 216 H CA 1.488 57.506 56.048 -0.049 0.000 1.308 216 H CB -0.087 29.686 29.762 0.018 0.000 1.375 216 H HN 0.093 nan 8.280 nan 0.000 0.495 217 I N 0.745 121.463 120.570 0.247 0.000 2.208 217 I HA -0.280 3.895 4.170 0.008 0.000 0.245 217 I C 2.476 178.680 176.117 0.145 0.000 1.097 217 I CA 1.324 62.723 61.300 0.165 0.000 1.363 217 I CB -0.250 37.767 38.000 0.028 0.000 1.051 217 I HN 0.329 nan 8.210 nan 0.000 0.413 218 K N 0.063 120.518 120.400 0.093 0.000 1.973 218 K HA -0.245 4.080 4.320 0.008 0.000 0.212 218 K C 2.272 178.944 176.600 0.120 0.000 1.047 218 K CA 1.959 58.288 56.287 0.070 0.000 0.937 218 K CB -0.574 31.938 32.500 0.021 0.000 0.721 218 K HN 0.185 nan 8.250 nan 0.000 0.440 219 Y N 1.377 121.697 120.300 0.032 0.000 2.102 219 Y HA -0.334 4.217 4.550 0.003 0.000 0.280 219 Y C 2.151 178.123 175.900 0.120 0.000 1.178 219 Y CA 1.923 60.074 58.100 0.085 0.000 1.146 219 Y CB -0.385 38.166 38.460 0.151 0.000 0.968 219 Y HN 0.122 nan 8.280 nan 0.000 0.504 220 A N -1.470 121.496 122.820 0.244 0.000 1.968 220 A HA -0.086 4.239 4.320 0.008 0.000 0.217 220 A C 2.175 179.827 177.584 0.113 0.000 1.169 220 A CA 1.858 54.010 52.037 0.192 0.000 0.638 220 A CB -1.017 18.194 19.000 0.353 0.000 0.812 220 A HN 0.504 nan 8.150 nan 0.000 0.446 221 T N -0.126 114.494 114.554 0.109 0.000 2.896 221 T HA -0.050 4.304 4.350 0.008 0.000 0.263 221 T C 1.053 175.773 174.700 0.034 0.000 1.050 221 T CA 0.930 63.085 62.100 0.091 0.000 1.140 221 T CB -0.347 68.575 68.868 0.090 0.000 0.877 221 T HN 0.619 nan 8.240 nan 0.000 0.457 222 N N 1.366 120.059 118.700 -0.013 0.000 2.707 222 N HA -0.271 4.474 4.740 0.008 0.000 0.253 222 N C 0.117 175.612 175.510 -0.025 0.000 0.998 222 N CA 0.624 53.641 53.050 -0.055 0.000 0.751 222 N CB -1.305 37.103 38.487 -0.132 0.000 0.920 222 N HN 0.498 nan 8.380 nan 0.000 0.539 223 R N -2.656 117.841 120.500 -0.004 0.000 3.946 223 R HA -0.239 4.106 4.340 0.008 0.000 0.329 223 R C 1.273 177.570 176.300 -0.005 0.000 1.209 223 R CA 1.429 57.527 56.100 -0.004 0.000 0.909 223 R CB -1.743 28.551 30.300 -0.011 0.000 1.355 223 R HN 0.945 nan 8.270 nan 0.000 0.539 224 G N -0.519 108.286 108.800 0.008 0.000 2.480 224 G HA2 -0.255 3.710 3.960 0.008 0.000 0.193 224 G HA3 -0.255 3.710 3.960 0.008 0.000 0.193 224 G C -0.207 174.699 174.900 0.009 0.000 1.004 224 G CA -0.088 45.020 45.100 0.012 0.000 0.696 224 G HN 0.266 nan 8.290 nan 0.000 0.478 225 N N 1.767 120.459 118.700 -0.013 0.000 3.034 225 N HA 0.454 5.199 4.740 0.008 0.000 0.265 225 N C 0.262 175.765 175.510 -0.011 0.000 1.166 225 N CA -0.380 52.648 53.050 -0.038 0.000 1.081 225 N CB -0.211 38.246 38.487 -0.050 0.000 1.378 225 N HN 0.168 nan 8.380 nan 0.000 0.520 226 L N 2.186 123.435 121.223 0.044 0.000 2.483 226 L HA 0.196 4.541 4.340 0.008 0.000 0.276 226 L C 0.812 177.843 176.870 0.269 0.000 1.213 226 L CA 0.768 55.720 54.840 0.187 0.000 0.843 226 L CB 0.237 42.504 42.059 0.346 0.000 1.107 226 L HN 0.360 nan 8.230 nan 0.000 0.487 227 R N 1.458 122.079 120.500 0.202 0.000 2.532 227 R HA 0.404 4.749 4.340 0.008 0.000 0.297 227 R C -0.621 175.797 176.300 0.197 0.000 0.984 227 R CA -0.641 55.565 56.100 0.176 0.000 0.884 227 R CB 1.636 31.865 30.300 -0.118 0.000 1.182 227 R HN 0.583 nan 8.270 nan 0.000 0.442 228 S N 1.608 117.407 115.700 0.164 0.000 2.549 228 S HA 0.411 4.885 4.470 0.008 0.000 0.286 228 S C -0.178 174.446 174.600 0.041 0.000 1.314 228 S CA -0.120 58.088 58.200 0.013 0.000 1.062 228 S CB 1.101 64.240 63.200 -0.101 0.000 0.865 228 S HN 0.702 nan 8.310 nan 0.000 0.498 229 A N 2.812 125.627 122.820 -0.007 0.000 2.612 229 A HA 0.829 5.154 4.320 0.008 0.000 0.293 229 A C -1.245 176.351 177.584 0.019 0.000 1.075 229 A CA -0.654 51.316 52.037 -0.112 0.000 0.680 229 A CB 1.215 20.067 19.000 -0.247 0.000 1.279 229 A HN 0.790 nan 8.150 nan 0.000 0.411 230 I N 0.291 120.846 120.570 -0.024 0.000 2.722 230 I HA 0.636 4.811 4.170 0.008 0.000 0.295 230 I C -1.221 174.968 176.117 0.120 0.000 1.161 230 I CA -0.170 61.232 61.300 0.169 0.000 1.032 230 I CB 2.470 40.547 38.000 0.129 0.000 1.244 230 I HN 0.599 nan 8.210 nan 0.000 0.421 231 T N 6.107 120.778 114.554 0.195 0.000 2.815 231 T HA 0.418 4.772 4.350 0.008 0.000 0.289 231 T C -0.771 173.781 174.700 -0.247 0.000 1.000 231 T CA -0.319 61.778 62.100 -0.005 0.000 0.958 231 T CB 1.409 70.303 68.868 0.044 0.000 0.944 231 T HN 0.249 nan 8.240 nan 0.000 0.442 232 V N 5.457 125.151 119.914 -0.367 0.000 2.333 232 V HA 0.442 4.567 4.120 0.008 0.000 0.274 232 V C -0.219 175.574 176.094 -0.500 0.000 1.028 232 V CA -0.716 61.364 62.300 -0.367 0.000 0.851 232 V CB -0.177 31.394 31.823 -0.419 0.000 1.000 232 V HN 0.709 nan 8.190 nan 0.000 0.456 233 F N 5.875 125.737 119.950 -0.148 0.000 2.352 233 F HA 0.475 5.008 4.527 0.010 0.000 0.304 233 F C -1.723 173.993 175.800 -0.140 0.000 1.215 233 F CA -2.167 55.663 58.000 -0.283 0.000 1.121 233 F CB 0.107 38.896 39.000 -0.351 0.000 1.329 233 F HN 0.294 nan 8.300 nan 0.000 0.528 234 P HA 0.097 nan 4.420 nan 0.000 0.272 234 P C -1.189 176.165 177.300 0.090 0.000 1.230 234 P CA -0.508 62.582 63.100 -0.017 0.000 0.788 234 P CB 0.385 32.040 31.700 -0.075 0.000 0.949 235 Q N 1.621 121.372 119.800 -0.081 0.000 2.396 235 Q HA 0.286 4.631 4.340 0.008 0.000 0.221 235 Q C -0.094 175.849 176.000 -0.094 0.000 1.025 235 Q CA -0.671 54.934 55.803 -0.330 0.000 0.946 235 Q CB 0.606 28.898 28.738 -0.743 0.000 1.224 235 Q HN 0.287 nan 8.270 nan 0.000 0.539 236 R N -0.178 120.245 120.500 -0.127 0.000 2.638 236 R HA 0.217 4.562 4.340 0.008 0.000 0.268 236 R C -0.691 175.566 176.300 -0.071 0.000 1.006 236 R CA 0.602 56.666 56.100 -0.059 0.000 1.088 236 R CB 0.392 30.650 30.300 -0.069 0.000 0.950 236 R HN 0.713 nan 8.270 nan 0.000 0.419 237 A N 5.051 127.856 122.820 -0.024 0.000 2.374 237 A HA 0.548 4.873 4.320 0.008 0.000 0.317 237 A C -2.288 175.286 177.584 -0.017 0.000 1.094 237 A CA -1.746 50.279 52.037 -0.020 0.000 0.765 237 A CB 1.212 20.220 19.000 0.014 0.000 1.268 237 A HN 0.484 nan 8.150 nan 0.000 0.438 238 P HA 0.194 nan 4.420 nan 0.000 0.267 238 P C 0.750 178.049 177.300 -0.002 0.000 1.205 238 P CA 1.268 64.362 63.100 -0.009 0.000 0.765 238 P CB 0.448 32.145 31.700 -0.006 0.000 0.828 239 G N 2.824 111.622 108.800 -0.003 0.000 2.396 239 G HA2 -0.245 3.720 3.960 0.008 0.000 0.288 239 G HA3 -0.245 3.720 3.960 0.008 0.000 0.288 239 G C 0.149 175.049 174.900 -0.000 0.000 0.926 239 G CA 0.150 45.250 45.100 -0.000 0.000 1.211 239 G HN 0.872 nan 8.290 nan 0.000 0.496 240 R N -0.038 120.461 120.500 -0.003 0.000 2.566 240 R HA 0.539 4.884 4.340 0.008 0.000 0.271 240 R C 0.535 176.825 176.300 -0.016 0.000 1.071 240 R CA 0.014 56.109 56.100 -0.008 0.000 0.915 240 R CB 0.917 31.218 30.300 0.001 0.000 1.228 240 R HN 0.643 nan 8.270 nan 0.000 0.449 241 G N 2.109 110.889 108.800 -0.033 0.000 2.554 241 G HA2 0.115 4.080 3.960 0.008 0.000 0.238 241 G HA3 0.115 4.080 3.960 0.008 0.000 0.238 241 G C -0.399 174.467 174.900 -0.057 0.000 1.259 241 G CA -0.241 44.836 45.100 -0.039 0.000 0.843 241 G HN 0.573 nan 8.290 nan 0.000 0.582 242 D N -0.371 120.019 120.400 -0.016 0.000 2.354 242 D HA 0.269 4.914 4.640 0.008 0.000 0.247 242 D C -0.268 176.030 176.300 -0.002 0.000 1.138 242 D CA 0.123 54.144 54.000 0.034 0.000 0.958 242 D CB 0.849 41.690 40.800 0.069 0.000 1.144 242 D HN 0.155 nan 8.370 nan 0.000 0.458 243 F N 1.221 121.200 119.950 0.047 0.000 2.424 243 F HA 0.300 4.833 4.527 0.010 0.000 0.356 243 F C 0.957 176.788 175.800 0.051 0.000 1.110 243 F CA -0.128 57.887 58.000 0.025 0.000 1.161 243 F CB 0.653 39.661 39.000 0.015 0.000 1.115 243 F HN -0.219 nan 8.300 nan 0.000 0.507 244 R N 4.532 125.171 120.500 0.232 0.000 2.673 244 R HA 0.511 4.856 4.340 0.008 0.000 0.281 244 R C -1.078 175.378 176.300 0.261 0.000 0.991 244 R CA -0.886 55.362 56.100 0.247 0.000 0.896 244 R CB 2.318 32.788 30.300 0.284 0.000 1.201 244 R HN 0.620 nan 8.270 nan 0.000 0.457 245 I N 2.042 122.749 120.570 0.227 0.000 2.304 245 I HA 0.142 4.317 4.170 0.008 0.000 0.291 245 I C 0.626 176.959 176.117 0.360 0.000 1.018 245 I CA -0.450 60.990 61.300 0.234 0.000 1.260 245 I CB 0.919 38.998 38.000 0.130 0.000 1.390 245 I HN 0.499 nan 8.210 nan 0.000 0.475 246 W N 3.553 124.902 121.300 0.082 0.000 2.402 246 W HA -0.075 4.590 4.660 0.008 0.000 0.286 246 W C 0.862 177.491 176.519 0.182 0.000 1.221 246 W CA 0.151 57.607 57.345 0.185 0.000 1.257 246 W CB -0.815 28.744 29.460 0.163 0.000 1.120 246 W HN 0.423 nan 8.180 nan 0.000 0.551 247 N N 0.103 118.968 118.700 0.275 0.000 2.513 247 N HA 0.038 4.783 4.740 0.008 0.000 0.268 247 N C 1.309 176.880 175.510 0.103 0.000 1.180 247 N CA 0.762 53.898 53.050 0.144 0.000 0.948 247 N CB 0.850 39.358 38.487 0.036 0.000 1.083 247 N HN -0.092 nan 8.380 nan 0.000 0.455 248 S N 1.557 117.311 115.700 0.091 0.000 2.382 248 S HA -0.163 4.311 4.470 0.008 0.000 0.228 248 S C 0.424 175.018 174.600 -0.010 0.000 1.027 248 S CA 0.962 59.196 58.200 0.056 0.000 0.991 248 S CB -0.056 63.192 63.200 0.079 0.000 0.823 248 S HN 0.700 nan 8.310 nan 0.000 0.469 249 Q N -0.771 119.009 119.800 -0.033 0.000 2.423 249 Q HA 0.540 4.885 4.340 0.008 0.000 0.278 249 Q C 0.441 176.354 176.000 -0.145 0.000 1.097 249 Q CA -0.523 55.220 55.803 -0.100 0.000 0.809 249 Q CB 2.031 30.736 28.738 -0.056 0.000 1.391 249 Q HN 0.190 nan 8.270 nan 0.000 0.428 250 L N 0.320 121.430 121.223 -0.188 0.000 2.046 250 L HA -0.014 4.331 4.340 0.008 0.000 0.208 250 L C 0.449 177.163 176.870 -0.260 0.000 1.077 250 L CA 0.897 55.626 54.840 -0.186 0.000 0.747 250 L CB -0.015 41.927 42.059 -0.195 0.000 0.896 250 L HN 0.287 nan 8.230 nan 0.000 0.432 251 V N 1.017 120.683 119.914 -0.415 0.000 2.417 251 V HA 0.457 4.582 4.120 0.008 0.000 0.291 251 V C -0.135 175.424 176.094 -0.892 0.000 1.024 251 V CA -0.632 61.233 62.300 -0.725 0.000 0.861 251 V CB 1.523 32.701 31.823 -1.074 0.000 0.985 251 V HN 0.210 nan 8.190 nan 0.000 0.436 252 R N 2.845 122.946 120.500 -0.666 0.000 2.668 252 R HA 0.486 4.830 4.340 0.008 0.000 0.272 252 R C -1.855 174.209 176.300 -0.394 0.000 1.019 252 R CA -0.811 55.035 56.100 -0.425 0.000 0.894 252 R CB 2.406 32.601 30.300 -0.175 0.000 1.228 252 R HN 0.569 nan 8.270 nan 0.000 0.460 253 Y N 0.387 120.682 120.300 -0.009 0.000 2.334 253 Y HA 0.434 4.989 4.550 0.008 0.000 0.328 253 Y C 1.009 176.874 175.900 -0.058 0.000 1.130 253 Y CA -0.549 57.558 58.100 0.011 0.000 1.163 253 Y CB 1.157 39.690 38.460 0.122 0.000 1.207 253 Y HN 0.712 nan 8.280 nan 0.000 0.471 254 A N 1.674 124.538 122.820 0.075 0.000 2.536 254 A HA 0.465 4.790 4.320 0.008 0.000 0.234 254 A C 0.653 178.007 177.584 -0.385 0.000 1.076 254 A CA 0.510 52.423 52.037 -0.206 0.000 0.769 254 A CB -0.383 18.442 19.000 -0.291 0.000 1.020 254 A HN 0.988 nan 8.150 nan 0.000 0.508 255 G N 0.476 108.990 108.800 -0.476 0.000 2.805 255 G HA2 0.539 4.503 3.960 0.008 0.000 0.283 255 G HA3 0.539 4.503 3.960 0.008 0.000 0.283 255 G C -1.250 173.450 174.900 -0.333 0.000 1.508 255 G CA -0.290 44.588 45.100 -0.370 0.000 1.042 255 G HN 0.486 nan 8.290 nan 0.000 0.543 256 Y N 1.183 121.495 120.300 0.020 0.000 2.335 256 Y HA 0.489 5.044 4.550 0.008 0.000 0.339 256 Y C 0.936 176.834 175.900 -0.002 0.000 0.987 256 Y CA -1.201 56.909 58.100 0.017 0.000 1.140 256 Y CB 1.428 39.894 38.460 0.010 0.000 1.173 256 Y HN 0.463 nan 8.280 nan 0.000 0.486 257 R N 2.850 123.435 120.500 0.140 0.000 2.401 257 R HA 0.145 4.490 4.340 0.008 0.000 0.299 257 R C -0.492 175.849 176.300 0.068 0.000 1.064 257 R CA -0.354 55.791 56.100 0.076 0.000 1.000 257 R CB 0.400 30.731 30.300 0.051 0.000 0.973 257 R HN 0.576 nan 8.270 nan 0.000 0.438 258 Q N 2.737 122.565 119.800 0.047 0.000 2.243 258 Q HA 0.028 4.373 4.340 0.008 0.000 0.252 258 Q C 0.493 176.503 176.000 0.016 0.000 0.909 258 Q CA -0.223 55.597 55.803 0.030 0.000 0.922 258 Q CB 1.667 30.419 28.738 0.024 0.000 1.215 258 Q HN 0.595 nan 8.270 nan 0.000 0.427 259 Q N 0.979 120.783 119.800 0.007 0.000 2.268 259 Q HA -0.222 4.123 4.340 0.008 0.000 0.210 259 Q C 0.952 176.953 176.000 0.002 0.000 0.988 259 Q CA 1.857 57.660 55.803 0.001 0.000 0.883 259 Q CB 0.066 28.800 28.738 -0.007 0.000 0.911 259 Q HN 0.641 nan 8.270 nan 0.000 0.430 260 D N -1.779 118.624 120.400 0.003 0.000 2.349 260 D HA 0.019 4.663 4.640 0.008 0.000 0.224 260 D C 1.203 177.507 176.300 0.006 0.000 1.029 260 D CA 0.931 54.933 54.000 0.003 0.000 0.879 260 D CB 0.045 40.846 40.800 0.003 0.000 0.906 260 D HN 0.239 nan 8.370 nan 0.000 0.528 261 G N -0.130 108.676 108.800 0.009 0.000 2.358 261 G HA2 -0.315 3.650 3.960 0.008 0.000 0.224 261 G HA3 -0.315 3.650 3.960 0.008 0.000 0.224 261 G C 0.682 175.589 174.900 0.013 0.000 1.073 261 G CA 0.528 45.634 45.100 0.011 0.000 0.635 261 G HN 0.844 nan 8.290 nan 0.000 0.509 262 S N -0.448 115.259 115.700 0.013 0.000 2.632 262 S HA 0.624 5.099 4.470 0.008 0.000 0.254 262 S C 0.141 174.749 174.600 0.013 0.000 1.291 262 S CA 0.363 58.569 58.200 0.012 0.000 0.974 262 S CB 1.691 64.897 63.200 0.011 0.000 1.016 262 S HN 1.267 nan 8.310 nan 0.000 0.579 263 V N 0.830 120.745 119.914 0.002 0.000 2.577 263 V HA 0.512 4.637 4.120 0.008 0.000 0.303 263 V C -0.102 175.984 176.094 -0.013 0.000 1.042 263 V CA -0.738 61.559 62.300 -0.004 0.000 0.872 263 V CB 1.616 33.416 31.823 -0.039 0.000 0.998 263 V HN 0.886 nan 8.190 nan 0.000 0.423 264 R N 2.901 123.425 120.500 0.040 0.000 2.265 264 R HA 0.675 5.019 4.340 0.008 0.000 0.319 264 R C 0.590 176.880 176.300 -0.016 0.000 1.006 264 R CA 0.987 57.119 56.100 0.053 0.000 0.880 264 R CB 1.113 31.503 30.300 0.149 0.000 1.077 264 R HN 1.207 nan 8.270 nan 0.000 0.454 265 G N 2.862 111.581 108.800 -0.136 0.000 2.482 265 G HA2 -0.249 3.715 3.960 0.008 0.000 0.214 265 G HA3 -0.249 3.715 3.960 0.008 0.000 0.214 265 G C -1.322 173.255 174.900 -0.538 0.000 1.271 265 G CA -0.157 44.784 45.100 -0.264 0.000 0.944 265 G HN 0.650 nan 8.290 nan 0.000 0.568 266 D N 1.373 121.508 120.400 -0.442 0.000 2.347 266 D HA 0.539 5.184 4.640 0.008 0.000 0.235 266 D C -0.934 175.219 176.300 -0.245 0.000 1.149 266 D CA -1.988 51.709 54.000 -0.504 0.000 0.850 266 D CB 1.432 42.216 40.800 -0.027 0.000 1.061 266 D HN 0.020 nan 8.370 nan 0.000 0.487 267 P HA -0.012 nan 4.420 nan 0.000 0.226 267 P C 0.938 178.225 177.300 -0.022 0.000 1.153 267 P CA 0.535 63.576 63.100 -0.099 0.000 0.777 267 P CB 0.181 31.839 31.700 -0.071 0.000 0.794 268 A N -0.022 122.799 122.820 0.002 0.000 2.076 268 A HA -0.155 4.170 4.320 0.008 0.000 0.220 268 A C 1.605 179.222 177.584 0.055 0.000 1.160 268 A CA 1.527 53.603 52.037 0.065 0.000 0.653 268 A CB -0.909 18.156 19.000 0.109 0.000 0.801 268 A HN 0.151 nan 8.150 nan 0.000 0.455 269 N N -0.961 117.749 118.700 0.017 0.000 2.235 269 N HA 0.180 4.925 4.740 0.008 0.000 0.231 269 N C 0.998 176.494 175.510 -0.024 0.000 1.177 269 N CA 0.077 53.131 53.050 0.006 0.000 0.874 269 N CB 0.598 39.085 38.487 0.000 0.000 1.097 269 N HN 0.147 nan 8.380 nan 0.000 0.518 270 V N 0.949 120.853 119.914 -0.015 0.000 2.255 270 V HA -0.258 3.867 4.120 0.008 0.000 0.247 270 V C 2.362 178.452 176.094 -0.006 0.000 1.051 270 V CA 1.901 64.193 62.300 -0.013 0.000 1.018 270 V CB -0.193 31.632 31.823 0.003 0.000 0.641 270 V HN 0.380 nan 8.190 nan 0.000 0.445 271 E N -0.497 119.702 120.200 -0.001 0.000 2.017 271 E HA -0.267 4.088 4.350 0.008 0.000 0.193 271 E C 2.148 178.683 176.600 -0.108 0.000 0.997 271 E CA 1.893 58.271 56.400 -0.036 0.000 0.804 271 E CB -0.246 29.463 29.700 0.015 0.000 0.757 271 E HN 0.512 nan 8.360 nan 0.000 0.448 272 I N 0.846 121.360 120.570 -0.094 0.000 2.264 272 I HA -0.259 3.916 4.170 0.008 0.000 0.248 272 I C 2.001 178.079 176.117 -0.065 0.000 1.111 272 I CA 1.710 62.937 61.300 -0.122 0.000 1.382 272 I CB -0.393 37.586 38.000 -0.036 0.000 1.060 272 I HN 0.112 nan 8.210 nan 0.000 0.418 273 T N 0.251 114.789 114.554 -0.027 0.000 2.652 273 T HA -0.223 4.132 4.350 0.008 0.000 0.267 273 T C 1.773 176.545 174.700 0.120 0.000 1.039 273 T CA 1.994 64.125 62.100 0.051 0.000 1.153 273 T CB -0.417 68.468 68.868 0.029 0.000 0.863 273 T HN 0.480 nan 8.240 nan 0.000 0.428 274 E N 0.546 120.785 120.200 0.064 0.000 2.160 274 E HA -0.047 4.308 4.350 0.008 0.000 0.195 274 E C 2.131 178.751 176.600 0.034 0.000 0.991 274 E CA 0.694 57.128 56.400 0.056 0.000 0.810 274 E CB -0.263 29.448 29.700 0.018 0.000 0.742 274 E HN 0.405 nan 8.360 nan 0.000 0.466 275 L N -0.090 121.119 121.223 -0.023 0.000 2.156 275 L HA -0.169 4.176 4.340 0.008 0.000 0.208 275 L C 2.293 179.260 176.870 0.161 0.000 1.095 275 L CA 0.447 55.298 54.840 0.018 0.000 0.770 275 L CB -0.121 41.839 42.059 -0.164 0.000 0.914 275 L HN 0.348 nan 8.230 nan 0.000 0.439 276 C N -0.113 119.248 119.300 0.101 0.000 2.489 276 C HA -0.108 4.357 4.460 0.008 0.000 0.279 276 C C 2.641 177.783 174.990 0.254 0.000 1.266 276 C CA 0.212 59.309 59.018 0.131 0.000 1.707 276 C CB -0.555 27.200 27.740 0.024 0.000 2.059 276 C HN 0.413 nan 8.230 nan 0.000 0.481 277 I N 0.782 121.528 120.570 0.293 0.000 2.118 277 I HA -0.337 3.838 4.170 0.008 0.000 0.241 277 I C 2.715 178.888 176.117 0.094 0.000 1.070 277 I CA 1.737 63.163 61.300 0.210 0.000 1.327 277 I CB -0.790 37.294 38.000 0.141 0.000 1.034 277 I HN 0.449 nan 8.210 nan 0.000 0.405 278 Q N -0.129 119.702 119.800 0.051 0.000 2.173 278 Q HA -0.262 4.082 4.340 0.008 0.000 0.208 278 Q C 1.362 177.268 176.000 -0.156 0.000 0.989 278 Q CA 1.754 57.520 55.803 -0.063 0.000 0.872 278 Q CB -0.183 28.496 28.738 -0.099 0.000 0.909 278 Q HN 0.637 nan 8.270 nan 0.000 0.420 279 H N -2.155 116.902 119.070 -0.021 0.000 2.519 279 H HA 0.230 4.791 4.556 0.008 0.000 0.289 279 H C 0.748 176.047 175.328 -0.048 0.000 1.040 279 H CA 0.550 56.558 56.048 -0.066 0.000 1.165 279 H CB 0.689 30.368 29.762 -0.139 0.000 1.462 279 H HN 0.420 nan 8.280 nan 0.000 0.555 280 G N -0.479 108.358 108.800 0.063 0.000 2.201 280 G HA2 -0.256 3.709 3.960 0.008 0.000 0.212 280 G HA3 -0.256 3.709 3.960 0.008 0.000 0.212 280 G C -0.003 174.965 174.900 0.113 0.000 0.994 280 G CA -0.285 44.842 45.100 0.045 0.000 0.644 280 G HN 0.344 nan 8.290 nan 0.000 0.508 281 W N 3.084 124.360 121.300 -0.040 0.000 2.210 281 W HA 0.581 5.246 4.660 0.009 0.000 0.330 281 W C 0.364 176.873 176.519 -0.016 0.000 1.334 281 W CA 0.665 57.992 57.345 -0.031 0.000 1.227 281 W CB 0.555 30.007 29.460 -0.014 0.000 1.178 281 W HN 0.046 nan 8.180 nan 0.000 0.560 282 T N 9.826 124.089 114.554 -0.484 0.000 2.723 282 T HA 0.176 4.531 4.350 0.008 0.000 0.297 282 T C -2.085 171.816 174.700 -1.333 0.000 0.925 282 T CA -0.922 60.792 62.100 -0.644 0.000 1.030 282 T CB 0.392 69.043 68.868 -0.362 0.000 0.905 282 T HN 0.210 nan 8.240 nan 0.000 0.502 283 P HA 0.203 nan 4.420 nan 0.000 0.269 283 P C 0.618 177.467 177.300 -0.751 0.000 1.209 283 P CA -0.202 62.176 63.100 -1.204 0.000 0.776 283 P CB 0.687 32.065 31.700 -0.537 0.000 0.876 284 G N 1.472 109.996 108.800 -0.461 0.000 2.546 284 G HA2 0.053 4.017 3.960 0.008 0.000 0.239 284 G HA3 0.053 4.017 3.960 0.008 0.000 0.239 284 G C 0.445 175.147 174.900 -0.330 0.000 1.476 284 G CA -0.064 44.941 45.100 -0.160 0.000 1.064 284 G HN 0.561 nan 8.290 nan 0.000 0.561 285 N N -1.724 116.900 118.700 -0.127 0.000 2.082 285 N HA 0.203 4.948 4.740 0.008 0.000 0.228 285 N C 0.356 175.879 175.510 0.021 0.000 1.341 285 N CA 0.371 53.314 53.050 -0.179 0.000 0.873 285 N CB 0.942 39.365 38.487 -0.107 0.000 1.137 285 N HN 0.638 nan 8.380 nan 0.000 0.505 286 G N -0.558 108.379 108.800 0.229 0.000 2.644 286 G HA2 0.376 4.341 3.960 0.008 0.000 0.307 286 G HA3 0.376 4.341 3.960 0.008 0.000 0.307 286 G C 0.369 175.369 174.900 0.167 0.000 1.250 286 G CA -0.509 44.709 45.100 0.196 0.000 0.996 286 G HN 0.136 nan 8.290 nan 0.000 0.489 287 R N -1.033 119.458 120.500 -0.015 0.000 2.276 287 R HA 0.123 4.468 4.340 0.008 0.000 0.203 287 R C -0.246 175.603 176.300 -0.751 0.000 1.017 287 R CA 0.792 56.669 56.100 -0.372 0.000 1.010 287 R CB 0.043 29.976 30.300 -0.612 0.000 0.900 287 R HN 0.362 nan 8.270 nan 0.000 0.469 288 F N 0.272 120.202 119.950 -0.033 0.000 2.605 288 F HA 0.231 4.763 4.527 0.008 0.000 0.391 288 F C -0.816 175.008 175.800 0.040 0.000 1.429 288 F CA -1.251 56.500 58.000 -0.415 0.000 1.138 288 F CB 0.540 39.134 39.000 -0.677 0.000 1.198 288 F HN -0.253 nan 8.300 nan 0.000 0.516 289 D N 1.651 122.257 120.400 0.343 0.000 2.317 289 D HA 0.244 4.889 4.640 0.008 0.000 0.252 289 D C 0.216 176.766 176.300 0.416 0.000 1.174 289 D CA 0.147 54.394 54.000 0.412 0.000 0.866 289 D CB 2.060 43.160 40.800 0.499 0.000 1.127 289 D HN -0.098 nan 8.370 nan 0.000 0.467 290 V N 3.676 123.786 119.914 0.327 0.000 2.521 290 V HA 0.037 4.162 4.120 0.008 0.000 0.286 290 V C 1.019 177.084 176.094 -0.048 0.000 1.034 290 V CA -0.479 61.883 62.300 0.103 0.000 1.045 290 V CB 0.326 32.168 31.823 0.030 0.000 0.974 290 V HN 0.354 nan 8.190 nan 0.000 0.480 291 L N 7.946 129.043 121.223 -0.211 0.000 2.461 291 L HA 0.280 4.625 4.340 0.008 0.000 0.272 291 L C -1.618 174.969 176.870 -0.471 0.000 1.197 291 L CA -1.276 53.288 54.840 -0.461 0.000 0.836 291 L CB 0.689 42.532 42.059 -0.359 0.000 1.105 291 L HN 0.490 nan 8.230 nan 0.000 0.477 292 P HA 0.152 nan 4.420 nan 0.000 0.276 292 P C -1.082 176.030 177.300 -0.315 0.000 1.261 292 P CA -0.622 62.183 63.100 -0.492 0.000 0.800 292 P CB 0.913 32.194 31.700 -0.700 0.000 1.066 293 L N 1.331 122.450 121.223 -0.173 0.000 2.289 293 L HA 0.282 4.627 4.340 0.008 0.000 0.285 293 L C 0.098 176.916 176.870 -0.087 0.000 1.049 293 L CA -0.517 54.283 54.840 -0.066 0.000 0.804 293 L CB 0.141 42.241 42.059 0.069 0.000 1.195 293 L HN 0.248 nan 8.230 nan 0.000 0.428 294 L N 5.491 126.655 121.223 -0.098 0.000 2.255 294 L HA 0.463 4.808 4.340 0.008 0.000 0.289 294 L C -0.415 176.362 176.870 -0.155 0.000 1.046 294 L CA 0.162 54.867 54.840 -0.225 0.000 0.816 294 L CB 0.575 42.449 42.059 -0.308 0.000 1.197 294 L HN 0.379 nan 8.230 nan 0.000 0.427 295 L N 3.985 125.143 121.223 -0.107 0.000 2.346 295 L HA 0.573 4.918 4.340 0.008 0.000 0.276 295 L C -0.245 176.566 176.870 -0.098 0.000 1.006 295 L CA -0.558 54.273 54.840 -0.015 0.000 0.817 295 L CB 1.927 44.056 42.059 0.116 0.000 1.272 295 L HN 0.521 nan 8.230 nan 0.000 0.421 296 Q N 2.529 122.301 119.800 -0.047 0.000 2.320 296 Q HA 0.624 4.969 4.340 0.008 0.000 0.268 296 Q C -0.965 174.998 176.000 -0.062 0.000 1.023 296 Q CA -0.548 55.219 55.803 -0.060 0.000 0.744 296 Q CB 2.039 30.811 28.738 0.058 0.000 1.246 296 Q HN 0.792 nan 8.270 nan 0.000 0.462 297 A N 4.949 127.693 122.820 -0.127 0.000 2.351 297 A HA 0.543 4.867 4.320 0.008 0.000 0.257 297 A C -2.330 175.005 177.584 -0.415 0.000 1.087 297 A CA -1.332 50.494 52.037 -0.352 0.000 0.798 297 A CB -0.073 18.826 19.000 -0.169 0.000 1.033 297 A HN 0.609 nan 8.150 nan 0.000 0.488 298 P HA 0.010 nan 4.420 nan 0.000 0.259 298 P C -0.339 176.847 177.300 -0.190 0.000 1.163 298 P CA 1.031 63.892 63.100 -0.398 0.000 0.760 298 P CB 0.162 31.612 31.700 -0.416 0.000 0.762 299 D N -0.063 120.276 120.400 -0.102 0.000 3.028 299 D HA -0.163 4.482 4.640 0.008 0.000 0.207 299 D C -0.034 176.247 176.300 -0.031 0.000 1.100 299 D CA 1.299 55.272 54.000 -0.045 0.000 0.995 299 D CB -0.743 40.032 40.800 -0.042 0.000 1.108 299 D HN 0.552 nan 8.370 nan 0.000 0.421 300 E N -0.296 119.876 120.200 -0.048 0.000 2.249 300 E HA 0.679 5.034 4.350 0.008 0.000 0.263 300 E C 0.152 176.734 176.600 -0.029 0.000 0.950 300 E CA -0.675 55.703 56.400 -0.037 0.000 0.827 300 E CB 1.352 31.020 29.700 -0.052 0.000 1.220 300 E HN 0.145 nan 8.360 nan 0.000 0.411 301 A N 2.220 125.019 122.820 -0.034 0.000 2.425 301 A HA 0.271 4.596 4.320 0.008 0.000 0.242 301 A C -2.108 175.365 177.584 -0.186 0.000 1.077 301 A CA -0.956 51.045 52.037 -0.059 0.000 0.781 301 A CB -0.437 18.548 19.000 -0.025 0.000 1.020 301 A HN 0.312 nan 8.150 nan 0.000 0.494 302 P HA 0.228 nan 4.420 nan 0.000 0.271 302 P C -0.658 176.378 177.300 -0.440 0.000 1.216 302 P CA 0.068 62.803 63.100 -0.607 0.000 0.776 302 P CB 0.716 31.574 31.700 -1.403 0.000 0.881 303 E N 0.909 120.922 120.200 -0.310 0.000 2.222 303 E HA 0.451 4.806 4.350 0.008 0.000 0.272 303 E C -0.747 175.526 176.600 -0.544 0.000 0.982 303 E CA -1.009 55.169 56.400 -0.369 0.000 0.842 303 E CB 1.232 30.762 29.700 -0.283 0.000 1.144 303 E HN 0.284 nan 8.360 nan 0.000 0.397 304 L N 3.001 123.784 121.223 -0.734 0.000 2.272 304 L HA 0.449 4.794 4.340 0.008 0.000 0.289 304 L C -1.703 174.588 176.870 -0.965 0.000 1.032 304 L CA -0.003 54.462 54.840 -0.625 0.000 0.810 304 L CB 0.200 42.044 42.059 -0.358 0.000 1.205 304 L HN 0.393 nan 8.230 nan 0.000 0.422 305 F N 4.383 124.097 119.950 -0.394 0.000 2.518 305 F HA 0.529 5.061 4.527 0.010 0.000 0.323 305 F C -0.282 175.226 175.800 -0.487 0.000 1.129 305 F CA -0.997 56.616 58.000 -0.646 0.000 0.920 305 F CB 1.913 40.166 39.000 -1.245 0.000 1.160 305 F HN 0.047 nan 8.300 nan 0.000 0.440 306 V N 4.522 124.308 119.914 -0.213 0.000 2.432 306 V HA 0.265 4.389 4.120 0.008 0.000 0.275 306 V C 0.172 176.323 176.094 0.094 0.000 1.043 306 V CA -0.803 61.459 62.300 -0.063 0.000 0.925 306 V CB 1.102 32.934 31.823 0.016 0.000 0.985 306 V HN 0.543 nan 8.190 nan 0.000 0.466 307 L N 7.367 128.677 121.223 0.145 0.000 2.462 307 L HA 0.253 4.598 4.340 0.008 0.000 0.272 307 L C -2.020 174.950 176.870 0.167 0.000 1.166 307 L CA -1.347 53.634 54.840 0.235 0.000 0.880 307 L CB 0.187 42.318 42.059 0.120 0.000 1.142 307 L HN 0.440 nan 8.230 nan 0.000 0.473 308 P HA 0.021 nan 4.420 nan 0.000 0.261 308 P C -1.975 175.375 177.300 0.083 0.000 1.183 308 P CA -0.876 62.296 63.100 0.119 0.000 0.761 308 P CB 0.265 32.025 31.700 0.100 0.000 0.785 309 P HA -0.250 nan 4.420 nan 0.000 0.216 309 P C 1.447 178.778 177.300 0.052 0.000 1.154 309 P CA 1.540 64.681 63.100 0.068 0.000 0.865 309 P CB -0.219 31.524 31.700 0.071 0.000 0.789 310 E N -0.564 119.663 120.200 0.045 0.000 2.267 310 E HA -0.180 4.175 4.350 0.008 0.000 0.197 310 E C 1.672 178.289 176.600 0.028 0.000 0.998 310 E CA 1.128 57.548 56.400 0.033 0.000 0.830 310 E CB -1.092 28.625 29.700 0.028 0.000 0.751 310 E HN 0.239 nan 8.360 nan 0.000 0.491 311 L N 0.958 122.198 121.223 0.029 0.000 2.270 311 L HA -0.003 4.342 4.340 0.008 0.000 0.210 311 L C 0.924 177.808 176.870 0.024 0.000 1.104 311 L CA 0.654 55.506 54.840 0.020 0.000 0.804 311 L CB 0.317 42.382 42.059 0.009 0.000 0.937 311 L HN -0.089 nan 8.230 nan 0.000 0.450 312 V N 1.636 121.566 119.914 0.027 0.000 2.299 312 V HA 0.146 4.271 4.120 0.008 0.000 0.255 312 V C 0.009 176.132 176.094 0.048 0.000 1.100 312 V CA -0.742 61.571 62.300 0.022 0.000 0.938 312 V CB 0.522 32.347 31.823 0.004 0.000 1.139 312 V HN 0.011 nan 8.190 nan 0.000 0.490 313 L N 5.666 126.925 121.223 0.060 0.000 2.418 313 L HA 0.378 4.723 4.340 0.008 0.000 0.274 313 L C 0.299 177.217 176.870 0.080 0.000 1.135 313 L CA 0.756 55.629 54.840 0.055 0.000 0.870 313 L CB 0.180 42.267 42.059 0.047 0.000 1.154 313 L HN 0.655 nan 8.230 nan 0.000 0.462 314 E N 3.680 123.908 120.200 0.046 0.000 2.281 314 E HA 0.598 4.952 4.350 0.008 0.000 0.262 314 E C -1.355 175.201 176.600 -0.073 0.000 0.933 314 E CA -1.119 55.307 56.400 0.044 0.000 0.809 314 E CB 2.325 32.081 29.700 0.093 0.000 1.242 314 E HN 0.351 nan 8.360 nan 0.000 0.418 315 V N 2.386 122.220 119.914 -0.133 0.000 2.376 315 V HA 0.278 4.402 4.120 0.008 0.000 0.287 315 V C -2.430 173.589 176.094 -0.126 0.000 1.015 315 V CA -2.003 60.147 62.300 -0.250 0.000 0.834 315 V CB 1.171 32.597 31.823 -0.662 0.000 1.001 315 V HN 0.508 nan 8.190 nan 0.000 0.428 316 P HA 0.256 nan 4.420 nan 0.000 0.271 316 P C -0.390 176.901 177.300 -0.014 0.000 1.220 316 P CA -0.014 63.049 63.100 -0.061 0.000 0.768 316 P CB 0.585 32.259 31.700 -0.044 0.000 0.848 317 L N 3.955 125.205 121.223 0.045 0.000 2.349 317 L HA 0.433 4.777 4.340 0.008 0.000 0.275 317 L C 1.111 178.135 176.870 0.258 0.000 1.115 317 L CA 0.116 55.056 54.840 0.166 0.000 0.820 317 L CB 0.318 42.548 42.059 0.286 0.000 1.135 317 L HN 0.511 nan 8.230 nan 0.000 0.445 318 E N 1.486 121.816 120.200 0.217 0.000 2.423 318 E HA 0.358 4.713 4.350 0.008 0.000 0.280 318 E C -1.512 175.097 176.600 0.015 0.000 1.030 318 E CA -0.965 55.572 56.400 0.228 0.000 0.812 318 E CB 2.019 31.823 29.700 0.174 0.000 1.313 318 E HN 0.506 nan 8.360 nan 0.000 0.456 319 H N 1.216 120.142 119.070 -0.240 0.000 2.472 319 H HA 0.239 4.800 4.556 0.008 0.000 0.338 319 H C -1.739 173.291 175.328 -0.497 0.000 1.133 319 H CA -2.186 53.575 56.048 -0.479 0.000 1.216 319 H CB 2.049 31.429 29.762 -0.636 0.000 1.497 319 H HN 0.391 nan 8.280 nan 0.000 0.500 320 P HA -0.167 nan 4.420 nan 0.000 0.216 320 P C 1.024 178.083 177.300 -0.401 0.000 1.150 320 P CA 2.164 64.657 63.100 -1.012 0.000 0.843 320 P CB 0.353 31.529 31.700 -0.873 0.000 0.787 321 T N -4.841 109.634 114.554 -0.132 0.000 2.989 321 T HA 0.194 4.548 4.350 0.008 0.000 0.250 321 T C 0.847 175.518 174.700 -0.049 0.000 0.981 321 T CA -0.239 61.845 62.100 -0.026 0.000 0.980 321 T CB -0.661 68.205 68.868 -0.004 0.000 1.133 321 T HN -0.074 nan 8.240 nan 0.000 0.489 322 L N 2.854 124.017 121.223 -0.101 0.000 2.363 322 L HA 0.376 4.720 4.340 0.008 0.000 0.286 322 L C 1.200 177.713 176.870 -0.595 0.000 1.106 322 L CA -0.291 54.178 54.840 -0.619 0.000 0.859 322 L CB 0.591 41.890 42.059 -1.266 0.000 1.223 322 L HN 0.274 nan 8.230 nan 0.000 0.446 323 E N 3.539 123.535 120.200 -0.340 0.000 2.268 323 E HA -0.162 4.193 4.350 0.008 0.000 0.195 323 E C 1.432 178.012 176.600 -0.033 0.000 0.995 323 E CA 1.023 57.355 56.400 -0.113 0.000 0.836 323 E CB 0.075 29.775 29.700 0.001 0.000 0.763 323 E HN 0.819 nan 8.360 nan 0.000 0.491 324 W N -0.206 121.149 121.300 0.091 0.000 2.678 324 W HA 0.047 4.712 4.660 0.008 0.000 0.256 324 W C 1.408 177.987 176.519 0.100 0.000 1.280 324 W CA -0.304 57.084 57.345 0.071 0.000 1.345 324 W CB -0.709 28.771 29.460 0.034 0.000 1.118 324 W HN -0.063 nan 8.180 nan 0.000 0.629 325 F N 3.103 122.924 119.950 -0.216 0.000 2.102 325 F HA -0.047 4.485 4.527 0.008 0.000 0.298 325 F C 2.721 178.563 175.800 0.069 0.000 1.105 325 F CA 2.864 60.815 58.000 -0.081 0.000 1.239 325 F CB -0.703 38.083 39.000 -0.356 0.000 0.991 325 F HN -0.098 nan 8.300 nan 0.000 0.474 326 A N 0.182 123.171 122.820 0.281 0.000 2.032 326 A HA -0.179 4.146 4.320 0.008 0.000 0.221 326 A C 2.300 179.951 177.584 0.112 0.000 1.165 326 A CA 1.742 53.893 52.037 0.189 0.000 0.645 326 A CB -1.485 17.597 19.000 0.137 0.000 0.807 326 A HN 0.496 nan 8.150 nan 0.000 0.453 327 A N -0.721 122.177 122.820 0.129 0.000 2.014 327 A HA 0.106 4.431 4.320 0.008 0.000 0.218 327 A C 1.716 179.333 177.584 0.054 0.000 1.163 327 A CA 1.195 53.292 52.037 0.100 0.000 0.652 327 A CB -0.347 18.734 19.000 0.136 0.000 0.808 327 A HN 0.374 nan 8.150 nan 0.000 0.449 328 L N -0.543 120.683 121.223 0.005 0.000 2.349 328 L HA -0.055 4.290 4.340 0.008 0.000 0.220 328 L C 1.974 178.834 176.870 -0.016 0.000 1.130 328 L CA 1.388 56.194 54.840 -0.057 0.000 0.791 328 L CB -2.120 39.794 42.059 -0.241 0.000 0.918 328 L HN 0.675 nan 8.230 nan 0.000 0.444 329 G N -0.253 108.541 108.800 -0.010 0.000 2.225 329 G HA2 -0.310 3.655 3.960 0.008 0.000 0.267 329 G HA3 -0.310 3.655 3.960 0.008 0.000 0.267 329 G C 0.447 175.300 174.900 -0.078 0.000 1.024 329 G CA 0.355 45.450 45.100 -0.007 0.000 0.784 329 G HN 0.365 nan 8.290 nan 0.000 0.507 330 L N -0.311 120.845 121.223 -0.113 0.000 2.452 330 L HA 0.670 5.014 4.340 0.008 0.000 0.267 330 L C 1.214 177.855 176.870 -0.382 0.000 1.188 330 L CA -0.309 54.380 54.840 -0.253 0.000 0.821 330 L CB 0.620 42.639 42.059 -0.068 0.000 1.102 330 L HN 0.565 nan 8.230 nan 0.000 0.470 331 R N 1.400 121.483 120.500 -0.695 0.000 2.752 331 R HA 0.533 4.878 4.340 0.008 0.000 0.271 331 R C -1.929 174.360 176.300 -0.018 0.000 1.026 331 R CA -1.031 54.848 56.100 -0.369 0.000 0.901 331 R CB 1.925 31.957 30.300 -0.447 0.000 1.243 331 R HN 0.620 nan 8.270 nan 0.000 0.463 332 W N 1.013 122.258 121.300 -0.092 0.000 3.074 332 W HA 0.370 5.034 4.660 0.008 0.000 0.332 332 W C -1.282 175.317 176.519 0.133 0.000 1.253 332 W CA -0.933 56.451 57.345 0.066 0.000 1.180 332 W CB 2.172 31.596 29.460 -0.061 0.000 1.445 332 W HN 0.674 nan 8.180 nan 0.000 0.573 333 Y N 0.403 120.737 120.300 0.056 0.000 2.354 333 Y HA 0.638 5.193 4.550 0.008 0.000 0.322 333 Y C 0.709 176.862 175.900 0.421 0.000 1.253 333 Y CA -0.203 57.957 58.100 0.100 0.000 1.272 333 Y CB 0.363 38.742 38.460 -0.135 0.000 1.255 333 Y HN 0.337 nan 8.280 nan 0.000 0.500 334 A N 1.656 124.771 122.820 0.492 0.000 1.970 334 A HA 0.092 4.417 4.320 0.008 0.000 0.216 334 A C 0.387 178.336 177.584 0.609 0.000 1.170 334 A CA 0.523 52.878 52.037 0.531 0.000 0.645 334 A CB -0.274 18.887 19.000 0.269 0.000 0.816 334 A HN 0.663 nan 8.150 nan 0.000 0.447 335 L N 1.756 123.298 121.223 0.532 0.000 2.295 335 L HA 0.438 4.783 4.340 0.008 0.000 0.281 335 L C -2.645 174.374 176.870 0.248 0.000 1.018 335 L CA -2.294 52.727 54.840 0.301 0.000 0.841 335 L CB 1.765 43.933 42.059 0.181 0.000 1.218 335 L HN -0.054 nan 8.230 nan 0.000 0.424 336 P HA 0.319 nan 4.420 nan 0.000 0.286 336 P C -1.293 175.899 177.300 -0.179 0.000 1.321 336 P CA -0.265 62.684 63.100 -0.251 0.000 0.790 336 P CB 1.286 32.404 31.700 -0.970 0.000 0.897 337 A N 4.589 127.315 122.820 -0.156 0.000 2.646 337 A HA 0.389 4.714 4.320 0.008 0.000 0.312 337 A C -0.142 177.203 177.584 -0.398 0.000 1.245 337 A CA -0.650 51.214 52.037 -0.289 0.000 0.755 337 A CB 0.506 19.353 19.000 -0.255 0.000 1.132 337 A HN 0.293 nan 8.150 nan 0.000 0.458 338 V N 2.349 121.858 119.914 -0.675 0.000 2.673 338 V HA 0.190 4.315 4.120 0.008 0.000 0.303 338 V C 1.269 176.986 176.094 -0.627 0.000 1.046 338 V CA 1.490 63.361 62.300 -0.716 0.000 1.126 338 V CB 1.103 32.255 31.823 -1.117 0.000 0.934 338 V HN 1.100 nan 8.190 nan 0.000 0.487 339 S N 1.225 116.751 115.700 -0.290 0.000 2.817 339 S HA 0.046 4.520 4.470 0.008 0.000 0.262 339 S C 0.787 175.385 174.600 -0.004 0.000 1.051 339 S CA 0.078 58.200 58.200 -0.130 0.000 1.185 339 S CB -0.331 62.819 63.200 -0.082 0.000 1.152 339 S HN 0.913 nan 8.310 nan 0.000 0.653 340 N N 0.575 119.278 118.700 0.005 0.000 2.203 340 N HA 0.297 5.041 4.740 0.008 0.000 0.207 340 N C 0.119 175.688 175.510 0.098 0.000 1.130 340 N CA -0.490 52.595 53.050 0.059 0.000 0.861 340 N CB 0.089 38.604 38.487 0.046 0.000 1.005 340 N HN 0.246 nan 8.380 nan 0.000 0.507 341 M N 1.546 121.220 119.600 0.124 0.000 2.235 341 M HA 0.226 4.710 4.480 0.008 0.000 0.351 341 M C -0.286 176.162 176.300 0.248 0.000 1.178 341 M CA -0.637 54.785 55.300 0.204 0.000 1.143 341 M CB 2.169 34.914 32.600 0.243 0.000 1.530 341 M HN 0.191 nan 8.290 nan 0.000 0.461 342 L N 3.776 125.129 121.223 0.217 0.000 2.349 342 L HA 0.392 4.736 4.340 0.008 0.000 0.275 342 L C -1.034 175.984 176.870 0.247 0.000 1.115 342 L CA -0.612 54.349 54.840 0.203 0.000 0.820 342 L CB 0.797 42.927 42.059 0.119 0.000 1.135 342 L HN 0.600 nan 8.230 nan 0.000 0.445 343 L N 5.350 126.713 121.223 0.232 0.000 2.294 343 L HA 0.420 4.764 4.340 0.008 0.000 0.283 343 L C -0.540 176.370 176.870 0.068 0.000 1.015 343 L CA 0.067 54.943 54.840 0.060 0.000 0.831 343 L CB 1.202 43.259 42.059 -0.003 0.000 1.217 343 L HN 0.593 nan 8.230 nan 0.000 0.420 344 E N 6.735 126.897 120.200 -0.063 0.000 2.081 344 E HA 0.320 4.675 4.350 0.008 0.000 0.276 344 E C -1.411 175.111 176.600 -0.131 0.000 0.950 344 E CA -0.332 56.040 56.400 -0.047 0.000 0.776 344 E CB 0.771 30.438 29.700 -0.055 0.000 1.094 344 E HN 0.736 nan 8.360 nan 0.000 0.402 345 I N 2.740 123.248 120.570 -0.104 0.000 2.389 345 I HA 0.259 4.433 4.170 0.008 0.000 0.288 345 I C 1.041 176.974 176.117 -0.306 0.000 0.999 345 I CA -0.756 60.348 61.300 -0.326 0.000 1.129 345 I CB 1.844 39.580 38.000 -0.440 0.000 1.288 345 I HN 0.769 nan 8.210 nan 0.000 0.444 346 G N 4.400 113.039 108.800 -0.268 0.000 2.416 346 G HA2 -0.139 3.826 3.960 0.008 0.000 0.301 346 G HA3 -0.139 3.826 3.960 0.008 0.000 0.301 346 G C 0.983 175.971 174.900 0.148 0.000 0.985 346 G CA 0.940 46.072 45.100 0.055 0.000 0.934 346 G HN 1.426 nan 8.290 nan 0.000 0.513 347 G N -1.479 107.351 108.800 0.050 0.000 2.475 347 G HA2 -0.209 3.756 3.960 0.008 0.000 0.209 347 G HA3 -0.209 3.756 3.960 0.008 0.000 0.209 347 G C 0.619 175.502 174.900 -0.029 0.000 1.127 347 G CA 0.033 45.167 45.100 0.056 0.000 0.681 347 G HN 1.272 nan 8.290 nan 0.000 0.517 348 L N 1.583 122.744 121.223 -0.103 0.000 2.525 348 L HA 0.400 4.745 4.340 0.008 0.000 0.278 348 L C 0.407 177.115 176.870 -0.269 0.000 1.218 348 L CA 0.506 55.171 54.840 -0.292 0.000 0.878 348 L CB 0.404 42.180 42.059 -0.472 0.000 1.127 348 L HN 0.325 nan 8.230 nan 0.000 0.492 349 E N 2.934 122.929 120.200 -0.342 0.000 2.155 349 E HA 0.331 4.686 4.350 0.008 0.000 0.264 349 E C -1.371 175.053 176.600 -0.294 0.000 0.886 349 E CA -0.433 55.847 56.400 -0.199 0.000 0.752 349 E CB 1.232 30.872 29.700 -0.100 0.000 1.133 349 E HN 0.260 nan 8.360 nan 0.000 0.414 350 F N 2.187 122.123 119.950 -0.024 0.000 2.303 350 F HA 0.090 4.622 4.527 0.009 0.000 0.368 350 F C 1.631 177.479 175.800 0.080 0.000 1.105 350 F CA -0.480 57.534 58.000 0.024 0.000 1.153 350 F CB 0.925 39.925 39.000 0.001 0.000 1.362 350 F HN 0.411 nan 8.300 nan 0.000 0.511 351 S N 1.469 117.295 115.700 0.211 0.000 2.474 351 S HA 0.136 4.611 4.470 0.008 0.000 0.235 351 S C 0.850 175.590 174.600 0.232 0.000 0.997 351 S CA 0.419 58.733 58.200 0.190 0.000 0.949 351 S CB -0.022 63.263 63.200 0.143 0.000 0.766 351 S HN 0.515 nan 8.310 nan 0.000 0.517 352 A N 0.373 123.372 122.820 0.297 0.000 2.522 352 A HA 0.823 5.147 4.320 0.008 0.000 0.285 352 A C -0.155 177.675 177.584 0.410 0.000 1.198 352 A CA -0.158 52.066 52.037 0.312 0.000 0.742 352 A CB 0.834 19.987 19.000 0.256 0.000 1.176 352 A HN 0.982 nan 8.150 nan 0.000 0.444 353 A N 3.889 126.906 122.820 0.328 0.000 3.474 353 A HA 0.621 4.946 4.320 0.008 0.000 0.251 353 A C -2.972 174.774 177.584 0.271 0.000 1.062 353 A CA -0.929 51.267 52.037 0.265 0.000 0.945 353 A CB 0.294 19.422 19.000 0.214 0.000 1.296 353 A HN 0.493 nan 8.150 nan 0.000 0.592 354 P HA 0.363 nan 4.420 nan 0.000 0.265 354 P C -0.657 176.710 177.300 0.113 0.000 1.193 354 P CA 0.537 63.661 63.100 0.039 0.000 0.765 354 P CB 0.229 31.907 31.700 -0.035 0.000 0.823 355 F N -0.051 119.856 119.950 -0.073 0.000 2.620 355 F HA 0.820 5.351 4.527 0.007 0.000 0.320 355 F C -0.536 175.178 175.800 -0.144 0.000 1.069 355 F CA -1.226 56.730 58.000 -0.073 0.000 0.953 355 F CB 1.711 40.564 39.000 -0.245 0.000 1.322 355 F HN 0.433 nan 8.300 nan 0.000 0.479 356 S N 0.160 115.928 115.700 0.113 0.000 2.547 356 S HA 0.889 5.364 4.470 0.008 0.000 0.270 356 S C -0.955 173.597 174.600 -0.081 0.000 1.150 356 S CA -0.019 58.177 58.200 -0.007 0.000 0.850 356 S CB 1.379 64.673 63.200 0.156 0.000 1.118 356 S HN 1.697 nan 8.310 nan 0.000 0.461 357 G N 0.430 109.136 108.800 -0.156 0.000 3.433 357 G HA2 0.701 4.665 3.960 0.008 0.000 0.173 357 G HA3 0.701 4.665 3.960 0.008 0.000 0.173 357 G C -1.575 173.289 174.900 -0.061 0.000 1.196 357 G CA -0.082 44.845 45.100 -0.289 0.000 1.062 357 G HN 1.314 nan 8.290 nan 0.000 0.699 358 W N -1.120 120.169 121.300 -0.017 0.000 3.083 358 W HA 0.821 5.484 4.660 0.006 0.000 0.333 358 W C -1.606 174.891 176.519 -0.036 0.000 1.217 358 W CA -2.283 55.066 57.345 0.006 0.000 1.170 358 W CB 0.342 29.854 29.460 0.086 0.000 1.437 358 W HN 0.419 nan 8.180 nan 0.000 0.557 359 Y N 2.618 123.101 120.300 0.304 0.000 2.457 359 Y HA 0.193 4.748 4.550 0.008 0.000 0.341 359 Y C 1.036 177.002 175.900 0.110 0.000 1.240 359 Y CA -0.297 57.868 58.100 0.107 0.000 1.437 359 Y CB 0.853 39.270 38.460 -0.072 0.000 1.328 359 Y HN 0.438 nan 8.280 nan 0.000 0.588 360 M N 2.246 122.000 119.600 0.256 0.000 2.188 360 M HA 0.129 4.614 4.480 0.008 0.000 0.357 360 M C 1.398 177.707 176.300 0.016 0.000 1.204 360 M CA -0.083 55.300 55.300 0.137 0.000 1.095 360 M CB 1.098 33.758 32.600 0.100 0.000 1.604 360 M HN 0.926 nan 8.290 nan 0.000 0.464 361 S N 2.093 117.764 115.700 -0.048 0.000 2.409 361 S HA -0.236 4.239 4.470 0.008 0.000 0.237 361 S C 1.378 175.872 174.600 -0.178 0.000 1.060 361 S CA 2.542 60.653 58.200 -0.149 0.000 1.052 361 S CB -1.145 62.023 63.200 -0.053 0.000 0.871 361 S HN 0.930 nan 8.310 nan 0.000 0.465 362 T N -0.978 113.500 114.554 -0.126 0.000 2.995 362 T HA 0.110 4.465 4.350 0.008 0.000 0.269 362 T C 1.566 176.141 174.700 -0.209 0.000 1.091 362 T CA 1.050 63.030 62.100 -0.200 0.000 1.128 362 T CB -0.489 68.229 68.868 -0.250 0.000 0.891 362 T HN 0.634 nan 8.240 nan 0.000 0.492 363 E N 0.925 121.024 120.200 -0.168 0.000 2.077 363 E HA -0.017 4.338 4.350 0.008 0.000 0.193 363 E C 1.950 178.336 176.600 -0.358 0.000 0.989 363 E CA 1.241 57.551 56.400 -0.150 0.000 0.800 363 E CB -0.272 29.475 29.700 0.079 0.000 0.746 363 E HN 0.572 nan 8.360 nan 0.000 0.452 364 I N 0.009 120.222 120.570 -0.596 0.000 2.296 364 I HA -0.064 4.111 4.170 0.008 0.000 0.242 364 I C 2.512 178.275 176.117 -0.590 0.000 1.087 364 I CA 1.046 61.794 61.300 -0.921 0.000 1.393 364 I CB -0.349 36.993 38.000 -1.096 0.000 1.093 364 I HN 0.105 nan 8.210 nan 0.000 0.421 365 G N -0.233 108.330 108.800 -0.394 0.000 2.421 365 G HA2 -0.122 3.843 3.960 0.008 0.000 0.217 365 G HA3 -0.122 3.843 3.960 0.008 0.000 0.217 365 G C 1.595 176.385 174.900 -0.182 0.000 1.143 365 G CA 1.300 46.258 45.100 -0.236 0.000 0.784 365 G HN 0.300 nan 8.290 nan 0.000 0.541 366 T N -0.309 114.120 114.554 -0.208 0.000 3.056 366 T HA 0.140 4.495 4.350 0.008 0.000 0.241 366 T C 2.421 177.023 174.700 -0.163 0.000 1.006 366 T CA 0.060 62.058 62.100 -0.171 0.000 1.115 366 T CB 0.266 69.016 68.868 -0.195 0.000 0.939 366 T HN 0.033 nan 8.240 nan 0.000 0.462 367 R N 2.028 122.416 120.500 -0.186 0.000 2.043 367 R HA 0.216 4.561 4.340 0.008 0.000 0.221 367 R C 2.179 178.391 176.300 -0.146 0.000 1.196 367 R CA 0.716 56.721 56.100 -0.158 0.000 0.949 367 R CB -1.245 28.973 30.300 -0.137 0.000 0.838 367 R HN 0.266 nan 8.270 nan 0.000 0.446 368 N N 1.433 120.029 118.700 -0.173 0.000 2.069 368 N HA -0.191 4.554 4.740 0.008 0.000 0.196 368 N C 1.916 177.434 175.510 0.013 0.000 1.024 368 N CA 1.486 54.466 53.050 -0.117 0.000 0.869 368 N CB -0.337 37.827 38.487 -0.539 0.000 1.035 368 N HN 0.231 nan 8.380 nan 0.000 0.434 369 L N -0.776 120.373 121.223 -0.123 0.000 2.354 369 L HA 0.082 4.427 4.340 0.008 0.000 0.212 369 L C 1.522 178.418 176.870 0.043 0.000 1.091 369 L CA 0.387 55.222 54.840 -0.008 0.000 0.828 369 L CB 0.212 42.214 42.059 -0.095 0.000 0.973 369 L HN 0.178 nan 8.230 nan 0.000 0.461 370 C N -1.475 117.812 119.300 -0.022 0.000 3.065 370 C HA 0.173 4.638 4.460 0.008 0.000 0.285 370 C C 0.697 175.665 174.990 -0.036 0.000 1.257 370 C CA -0.901 58.111 59.018 -0.010 0.000 1.691 370 C CB -0.286 27.438 27.740 -0.027 0.000 2.089 370 C HN 0.294 nan 8.230 nan 0.000 0.630 371 D N 2.475 122.819 120.400 -0.093 0.000 2.443 371 D HA 0.087 4.732 4.640 0.008 0.000 0.239 371 D C -1.418 174.816 176.300 -0.111 0.000 1.136 371 D CA -1.120 52.779 54.000 -0.169 0.000 0.879 371 D CB 0.584 41.126 40.800 -0.431 0.000 1.195 371 D HN 0.107 nan 8.370 nan 0.000 0.443 372 P HA -0.148 nan 4.420 nan 0.000 0.218 372 P C 0.698 178.048 177.300 0.084 0.000 1.148 372 P CA 1.278 64.423 63.100 0.075 0.000 0.822 372 P CB 0.001 31.786 31.700 0.142 0.000 0.784 373 H N -2.886 116.192 119.070 0.013 0.000 2.517 373 H HA 0.348 4.909 4.556 0.008 0.000 0.282 373 H C 0.842 176.169 175.328 -0.003 0.000 1.023 373 H CA -0.127 55.924 56.048 0.005 0.000 1.169 373 H CB 0.132 29.897 29.762 0.005 0.000 1.454 373 H HN 0.001 nan 8.280 nan 0.000 0.556 374 R N -0.186 120.209 120.500 -0.175 0.000 3.066 374 R HA 0.174 4.519 4.340 0.008 0.000 0.143 374 R C 1.045 177.290 176.300 -0.092 0.000 1.187 374 R CA -0.763 55.258 56.100 -0.132 0.000 0.722 374 R CB -0.746 29.501 30.300 -0.088 0.000 1.366 374 R HN 0.083 nan 8.270 nan 0.000 0.421 375 Y N 1.715 122.029 120.300 0.024 0.000 2.403 375 Y HA -0.104 4.451 4.550 0.008 0.000 0.291 375 Y C 0.890 176.809 175.900 0.032 0.000 1.143 375 Y CA 1.540 59.666 58.100 0.043 0.000 1.257 375 Y CB -0.260 38.263 38.460 0.104 0.000 0.984 375 Y HN 0.592 nan 8.280 nan 0.000 0.550 376 N N 0.858 119.645 118.700 0.145 0.000 2.714 376 N HA -0.234 4.510 4.740 0.008 0.000 0.252 376 N C 0.498 176.084 175.510 0.126 0.000 1.014 376 N CA 0.317 53.426 53.050 0.098 0.000 0.735 376 N CB -1.037 37.492 38.487 0.069 0.000 0.924 376 N HN 0.638 nan 8.380 nan 0.000 0.540 377 I N -3.199 117.456 120.570 0.143 0.000 3.684 377 I HA 0.024 4.199 4.170 0.008 0.000 0.304 377 I C 1.752 177.953 176.117 0.141 0.000 1.278 377 I CA -0.354 61.026 61.300 0.134 0.000 1.272 377 I CB -0.012 38.064 38.000 0.128 0.000 1.029 377 I HN 0.117 nan 8.210 nan 0.000 0.458 378 L N 1.571 122.886 121.223 0.154 0.000 1.990 378 L HA -0.224 4.121 4.340 0.008 0.000 0.213 378 L C 2.552 179.612 176.870 0.317 0.000 1.072 378 L CA 1.986 56.951 54.840 0.210 0.000 0.755 378 L CB -0.957 41.200 42.059 0.163 0.000 0.889 378 L HN 0.424 nan 8.230 nan 0.000 0.432 379 E N -0.964 119.418 120.200 0.304 0.000 2.051 379 E HA -0.236 4.118 4.350 0.008 0.000 0.192 379 E C 1.807 178.442 176.600 0.060 0.000 0.991 379 E CA 1.307 57.826 56.400 0.198 0.000 0.799 379 E CB 0.014 29.778 29.700 0.108 0.000 0.748 379 E HN 0.515 nan 8.360 nan 0.000 0.449 380 D N 0.020 120.455 120.400 0.059 0.000 2.127 380 D HA -0.183 4.462 4.640 0.008 0.000 0.190 380 D C 2.051 178.346 176.300 -0.009 0.000 1.000 380 D CA 1.217 55.220 54.000 0.006 0.000 0.839 380 D CB -0.486 40.328 40.800 0.023 0.000 0.955 380 D HN 0.057 nan 8.370 nan 0.000 0.446 381 V N 1.366 121.323 119.914 0.072 0.000 2.295 381 V HA -0.253 3.872 4.120 0.008 0.000 0.246 381 V C 2.529 178.693 176.094 0.116 0.000 1.049 381 V CA 1.875 64.257 62.300 0.137 0.000 1.024 381 V CB -0.869 31.115 31.823 0.268 0.000 0.648 381 V HN 0.219 nan 8.190 nan 0.000 0.447 382 A N -0.398 122.512 122.820 0.150 0.000 1.917 382 A HA -0.203 4.122 4.320 0.008 0.000 0.219 382 A C 2.430 179.990 177.584 -0.041 0.000 1.182 382 A CA 2.201 54.315 52.037 0.129 0.000 0.633 382 A CB -0.784 18.375 19.000 0.264 0.000 0.819 382 A HN 0.329 nan 8.150 nan 0.000 0.448 383 V N -0.610 119.230 119.914 -0.122 0.000 2.287 383 V HA -0.365 3.760 4.120 0.008 0.000 0.248 383 V C 2.693 178.637 176.094 -0.250 0.000 1.053 383 V CA 2.266 64.456 62.300 -0.185 0.000 1.027 383 V CB -0.924 30.790 31.823 -0.182 0.000 0.646 383 V HN 0.757 nan 8.190 nan 0.000 0.447 384 C N -0.548 118.528 119.300 -0.374 0.000 2.429 384 C HA -0.180 4.284 4.460 0.008 0.000 0.277 384 C C 2.692 177.316 174.990 -0.611 0.000 1.262 384 C CA 1.047 59.599 59.018 -0.776 0.000 1.733 384 C CB -1.065 25.776 27.740 -1.498 0.000 2.010 384 C HN 0.525 nan 8.230 nan 0.000 0.483 385 M N -0.094 119.395 119.600 -0.186 0.000 2.557 385 M HA -0.023 4.462 4.480 0.008 0.000 0.259 385 M C 0.626 176.938 176.300 0.020 0.000 1.086 385 M CA 1.389 56.752 55.300 0.105 0.000 1.096 385 M CB -0.568 32.161 32.600 0.216 0.000 1.424 385 M HN 0.394 nan 8.290 nan 0.000 0.488 386 D N 0.732 121.090 120.400 -0.070 0.000 2.873 386 D HA -0.120 4.525 4.640 0.008 0.000 0.228 386 D C -0.796 175.482 176.300 -0.037 0.000 1.122 386 D CA 0.148 54.105 54.000 -0.072 0.000 0.758 386 D CB -0.879 39.886 40.800 -0.059 0.000 1.094 386 D HN 0.268 nan 8.370 nan 0.000 0.434 387 L N -0.216 120.991 121.223 -0.027 0.000 2.439 387 L HA 0.384 4.728 4.340 0.008 0.000 0.259 387 L C 0.972 177.792 176.870 -0.084 0.000 1.129 387 L CA -0.711 54.132 54.840 0.005 0.000 0.803 387 L CB 0.457 42.584 42.059 0.113 0.000 1.161 387 L HN 0.046 nan 8.230 nan 0.000 0.462 388 D N 0.500 120.871 120.400 -0.048 0.000 2.416 388 D HA 0.007 4.652 4.640 0.008 0.000 0.240 388 D C 1.014 177.144 176.300 -0.284 0.000 1.250 388 D CA -0.129 53.806 54.000 -0.109 0.000 0.967 388 D CB 0.640 41.430 40.800 -0.016 0.000 1.059 388 D HN 0.591 nan 8.370 nan 0.000 0.512 389 T N 0.639 114.840 114.554 -0.588 0.000 3.194 389 T HA 0.081 4.436 4.350 0.008 0.000 0.251 389 T C 1.556 175.896 174.700 -0.600 0.000 1.132 389 T CA -0.005 61.312 62.100 -1.305 0.000 1.028 389 T CB 0.109 68.121 68.868 -1.428 0.000 0.976 389 T HN 0.106 nan 8.240 nan 0.000 0.535 390 R N 0.781 121.128 120.500 -0.254 0.000 2.317 390 R HA 0.277 4.622 4.340 0.008 0.000 0.208 390 R C 0.575 176.897 176.300 0.038 0.000 0.914 390 R CA 0.306 56.356 56.100 -0.083 0.000 1.060 390 R CB 0.373 30.630 30.300 -0.073 0.000 1.015 390 R HN 0.423 nan 8.270 nan 0.000 0.498 391 T N -2.201 112.423 114.554 0.116 0.000 2.956 391 T HA 0.120 4.475 4.350 0.008 0.000 0.312 391 T C 1.108 176.002 174.700 0.323 0.000 1.151 391 T CA -0.395 61.813 62.100 0.180 0.000 1.024 391 T CB 1.502 70.434 68.868 0.107 0.000 1.140 391 T HN 0.188 nan 8.240 nan 0.000 0.473 392 T N 0.811 115.502 114.554 0.229 0.000 2.867 392 T HA -0.078 4.277 4.350 0.008 0.000 0.268 392 T C 1.963 176.714 174.700 0.086 0.000 1.057 392 T CA 1.655 63.840 62.100 0.142 0.000 1.136 392 T CB -0.621 68.279 68.868 0.052 0.000 0.874 392 T HN 0.694 nan 8.240 nan 0.000 0.466 393 S N 1.910 117.668 115.700 0.096 0.000 2.607 393 S HA 0.026 4.501 4.470 0.008 0.000 0.224 393 S C 2.059 176.707 174.600 0.081 0.000 0.969 393 S CA 0.511 58.749 58.200 0.063 0.000 0.927 393 S CB -0.662 62.567 63.200 0.048 0.000 0.772 393 S HN 0.731 nan 8.310 nan 0.000 0.533 394 S N 2.018 117.805 115.700 0.144 0.000 2.555 394 S HA 0.145 4.619 4.470 0.008 0.000 0.230 394 S C 0.999 175.684 174.600 0.141 0.000 0.978 394 S CA 0.168 58.463 58.200 0.158 0.000 0.934 394 S CB -1.065 62.270 63.200 0.225 0.000 0.766 394 S HN 0.619 nan 8.310 nan 0.000 0.533 395 L N 0.718 121.986 121.223 0.075 0.000 3.737 395 L HA -0.195 4.150 4.340 0.008 0.000 0.418 395 L C 1.724 178.603 176.870 0.014 0.000 1.216 395 L CA 0.746 55.574 54.840 -0.020 0.000 0.915 395 L CB -2.591 39.465 42.059 -0.006 0.000 1.834 395 L HN 0.732 nan 8.230 nan 0.000 0.943 396 W N 0.396 121.707 121.300 0.018 0.000 2.355 396 W HA -0.163 4.502 4.660 0.008 0.000 0.309 396 W C 1.781 178.317 176.519 0.027 0.000 1.206 396 W CA 1.477 58.835 57.345 0.023 0.000 1.284 396 W CB -0.881 28.590 29.460 0.018 0.000 1.145 396 W HN 0.246 nan 8.180 nan 0.000 0.502 397 K N 1.133 121.115 120.400 -0.697 0.000 2.074 397 K HA -0.209 4.115 4.320 0.008 0.000 0.209 397 K C 1.469 177.944 176.600 -0.208 0.000 1.048 397 K CA 2.554 58.500 56.287 -0.569 0.000 0.926 397 K CB -0.581 31.429 32.500 -0.816 0.000 0.713 397 K HN 0.173 nan 8.250 nan 0.000 0.444 398 D N 0.746 121.041 120.400 -0.176 0.000 2.084 398 D HA -0.128 4.517 4.640 0.008 0.000 0.194 398 D C 1.850 178.145 176.300 -0.008 0.000 0.990 398 D CA 1.296 55.248 54.000 -0.081 0.000 0.826 398 D CB -0.080 40.679 40.800 -0.068 0.000 0.971 398 D HN 0.146 nan 8.370 nan 0.000 0.453 399 K N 0.607 121.027 120.400 0.034 0.000 2.020 399 K HA -0.181 4.144 4.320 0.008 0.000 0.212 399 K C 2.238 178.900 176.600 0.103 0.000 1.050 399 K CA 1.439 57.773 56.287 0.079 0.000 0.929 399 K CB -0.307 32.260 32.500 0.112 0.000 0.714 399 K HN 0.115 nan 8.250 nan 0.000 0.443 400 A N 1.479 124.380 122.820 0.136 0.000 1.877 400 A HA -0.125 4.200 4.320 0.008 0.000 0.216 400 A C 2.421 180.085 177.584 0.133 0.000 1.186 400 A CA 1.919 54.063 52.037 0.177 0.000 0.620 400 A CB -0.874 18.269 19.000 0.238 0.000 0.822 400 A HN 0.364 nan 8.150 nan 0.000 0.443 401 A N -0.592 122.270 122.820 0.070 0.000 1.986 401 A HA -0.045 4.280 4.320 0.008 0.000 0.220 401 A C 2.205 179.805 177.584 0.027 0.000 1.171 401 A CA 1.955 54.009 52.037 0.028 0.000 0.640 401 A CB -0.887 18.094 19.000 -0.032 0.000 0.811 401 A HN 0.432 nan 8.150 nan 0.000 0.451 402 V N 0.051 119.990 119.914 0.040 0.000 2.379 402 V HA -0.164 3.961 4.120 0.008 0.000 0.245 402 V C 2.468 178.602 176.094 0.067 0.000 1.044 402 V CA 1.946 64.275 62.300 0.049 0.000 1.036 402 V CB -0.673 31.184 31.823 0.056 0.000 0.664 402 V HN 0.489 nan 8.190 nan 0.000 0.453 403 E N 0.111 120.371 120.200 0.100 0.000 2.150 403 E HA -0.101 4.254 4.350 0.008 0.000 0.193 403 E C 2.106 178.752 176.600 0.076 0.000 0.985 403 E CA 1.118 57.603 56.400 0.141 0.000 0.814 403 E CB -0.275 29.492 29.700 0.113 0.000 0.752 403 E HN 0.577 nan 8.360 nan 0.000 0.466 404 I N 1.469 122.101 120.570 0.104 0.000 2.202 404 I HA -0.233 3.941 4.170 0.008 0.000 0.242 404 I C 2.100 178.217 176.117 0.001 0.000 1.091 404 I CA 0.764 62.131 61.300 0.113 0.000 1.368 404 I CB -0.296 37.819 38.000 0.192 0.000 1.058 404 I HN 0.068 nan 8.210 nan 0.000 0.410 405 N N 0.779 119.472 118.700 -0.012 0.000 2.149 405 N HA -0.202 4.543 4.740 0.008 0.000 0.188 405 N C 1.909 177.393 175.510 -0.043 0.000 1.019 405 N CA 1.330 54.356 53.050 -0.040 0.000 0.857 405 N CB -0.193 38.281 38.487 -0.021 0.000 0.997 405 N HN 0.213 nan 8.380 nan 0.000 0.426 406 L N 1.516 122.710 121.223 -0.048 0.000 2.027 406 L HA -0.004 4.341 4.340 0.008 0.000 0.206 406 L C 2.313 179.070 176.870 -0.189 0.000 1.074 406 L CA 1.482 56.257 54.840 -0.108 0.000 0.745 406 L CB -0.951 41.027 42.059 -0.135 0.000 0.898 406 L HN 0.056 nan 8.230 nan 0.000 0.433 407 A N -0.802 121.859 122.820 -0.265 0.000 1.927 407 A HA -0.219 4.106 4.320 0.008 0.000 0.220 407 A C 2.270 179.784 177.584 -0.117 0.000 1.185 407 A CA 2.392 54.211 52.037 -0.363 0.000 0.639 407 A CB -1.295 17.168 19.000 -0.895 0.000 0.820 407 A HN 0.351 nan 8.150 nan 0.000 0.451 408 V N -0.180 119.696 119.914 -0.065 0.000 2.255 408 V HA -0.296 3.829 4.120 0.008 0.000 0.247 408 V C 2.582 178.716 176.094 0.065 0.000 1.051 408 V CA 2.177 64.485 62.300 0.014 0.000 1.018 408 V CB -0.893 30.863 31.823 -0.111 0.000 0.641 408 V HN 0.571 nan 8.190 nan 0.000 0.445 409 L N -0.475 120.741 121.223 -0.010 0.000 1.994 409 L HA -0.218 4.127 4.340 0.008 0.000 0.208 409 L C 2.620 179.525 176.870 0.058 0.000 1.071 409 L CA 2.306 57.153 54.840 0.010 0.000 0.745 409 L CB -0.988 41.063 42.059 -0.013 0.000 0.892 409 L HN 0.474 nan 8.230 nan 0.000 0.431 410 H N -0.320 118.707 119.070 -0.072 0.000 2.319 410 H HA -0.171 4.390 4.556 0.009 0.000 0.297 410 H C 2.301 177.615 175.328 -0.023 0.000 1.097 410 H CA 2.107 58.102 56.048 -0.088 0.000 1.285 410 H CB -0.081 29.565 29.762 -0.192 0.000 1.368 410 H HN 0.180 nan 8.280 nan 0.000 0.495 411 S N -0.521 115.118 115.700 -0.102 0.000 2.368 411 S HA -0.089 4.386 4.470 0.008 0.000 0.224 411 S C 1.898 176.451 174.600 -0.078 0.000 1.029 411 S CA 1.122 59.240 58.200 -0.137 0.000 0.988 411 S CB -0.422 62.785 63.200 0.012 0.000 0.838 411 S HN 0.336 nan 8.310 nan 0.000 0.462 412 F N 2.025 121.912 119.950 -0.106 0.000 2.134 412 F HA -0.103 4.428 4.527 0.007 0.000 0.299 412 F C 2.652 178.398 175.800 -0.090 0.000 1.097 412 F CA 1.153 59.115 58.000 -0.063 0.000 1.264 412 F CB -0.586 38.401 39.000 -0.022 0.000 1.001 412 F HN 0.198 nan 8.300 nan 0.000 0.479 413 Q N -0.187 119.655 119.800 0.071 0.000 2.050 413 Q HA -0.235 4.109 4.340 0.008 0.000 0.202 413 Q C 2.286 178.233 176.000 -0.089 0.000 0.980 413 Q CA 1.866 57.658 55.803 -0.017 0.000 0.840 413 Q CB -0.564 28.157 28.738 -0.028 0.000 0.898 413 Q HN 0.439 nan 8.270 nan 0.000 0.424 414 L N 0.287 121.394 121.223 -0.194 0.000 2.012 414 L HA -0.162 4.183 4.340 0.008 0.000 0.210 414 L C 1.986 178.770 176.870 -0.144 0.000 1.073 414 L CA 1.945 56.654 54.840 -0.218 0.000 0.748 414 L CB -0.355 41.474 42.059 -0.384 0.000 0.891 414 L HN 0.146 nan 8.230 nan 0.000 0.431 415 A N -0.864 121.867 122.820 -0.149 0.000 2.235 415 A HA -0.010 4.315 4.320 0.008 0.000 0.208 415 A C 0.857 178.383 177.584 -0.097 0.000 1.172 415 A CA 0.449 52.407 52.037 -0.131 0.000 0.786 415 A CB -0.536 18.352 19.000 -0.186 0.000 0.804 415 A HN 0.575 nan 8.150 nan 0.000 0.479 416 K N -1.167 119.190 120.400 -0.073 0.000 3.244 416 K HA -0.121 4.203 4.320 0.008 0.000 0.270 416 K C -0.775 175.806 176.600 -0.033 0.000 1.016 416 K CA 0.589 56.848 56.287 -0.048 0.000 0.754 416 K CB -2.519 29.952 32.500 -0.048 0.000 1.326 416 K HN 0.217 nan 8.250 nan 0.000 0.465 417 V N 0.907 120.820 119.914 -0.003 0.000 2.604 417 V HA 0.205 4.330 4.120 0.008 0.000 0.305 417 V C 0.694 176.892 176.094 0.174 0.000 1.043 417 V CA -0.721 61.614 62.300 0.058 0.000 0.888 417 V CB 2.145 33.952 31.823 -0.028 0.000 0.995 417 V HN 0.310 nan 8.190 nan 0.000 0.429 418 T N 5.908 120.527 114.554 0.107 0.000 2.888 418 T HA 0.504 4.859 4.350 0.008 0.000 0.301 418 T C -0.288 174.453 174.700 0.068 0.000 1.001 418 T CA 0.727 62.793 62.100 -0.057 0.000 1.147 418 T CB 0.179 68.857 68.868 -0.315 0.000 0.931 418 T HN 0.522 nan 8.240 nan 0.000 0.541 419 I N 2.491 123.028 120.570 -0.055 0.000 3.102 419 I HA 0.705 4.880 4.170 0.008 0.000 0.310 419 I C -1.586 174.508 176.117 -0.038 0.000 1.246 419 I CA -0.957 60.322 61.300 -0.034 0.000 0.979 419 I CB 2.135 40.031 38.000 -0.174 0.000 1.267 419 I HN 0.408 nan 8.210 nan 0.000 0.451 420 V N 5.561 125.513 119.914 0.064 0.000 2.686 420 V HA 0.424 4.549 4.120 0.008 0.000 0.306 420 V C -1.113 175.022 176.094 0.069 0.000 1.065 420 V CA -0.477 61.874 62.300 0.085 0.000 0.894 420 V CB 1.920 33.867 31.823 0.207 0.000 1.004 420 V HN 0.835 nan 8.190 nan 0.000 0.424 421 D N 5.423 125.845 120.400 0.037 0.000 2.377 421 D HA 0.085 4.730 4.640 0.008 0.000 0.245 421 D C 0.909 177.220 176.300 0.018 0.000 1.196 421 D CA -0.105 53.910 54.000 0.026 0.000 0.962 421 D CB 0.670 41.450 40.800 -0.034 0.000 1.127 421 D HN 0.794 nan 8.370 nan 0.000 0.471 422 H N -0.359 118.662 119.070 -0.082 0.000 2.457 422 H HA -0.109 4.451 4.556 0.008 0.000 0.294 422 H C 1.417 176.646 175.328 -0.166 0.000 1.064 422 H CA 1.079 57.032 56.048 -0.159 0.000 1.330 422 H CB -0.626 28.979 29.762 -0.262 0.000 1.395 422 H HN 0.509 nan 8.280 nan 0.000 0.541 423 H N 1.218 120.151 119.070 -0.229 0.000 2.307 423 H HA 0.132 4.693 4.556 0.008 0.000 0.303 423 H C 2.538 177.858 175.328 -0.014 0.000 1.073 423 H CA 1.298 57.277 56.048 -0.115 0.000 1.338 423 H CB -0.309 29.343 29.762 -0.182 0.000 1.389 423 H HN 0.473 nan 8.280 nan 0.000 0.503 424 A N 1.508 124.395 122.820 0.112 0.000 1.908 424 A HA -0.138 4.187 4.320 0.008 0.000 0.218 424 A C 2.692 180.350 177.584 0.124 0.000 1.181 424 A CA 1.926 54.023 52.037 0.101 0.000 0.627 424 A CB -0.855 18.190 19.000 0.076 0.000 0.818 424 A HN 0.449 nan 8.150 nan 0.000 0.445 425 A N -0.244 122.650 122.820 0.122 0.000 1.858 425 A HA -0.108 4.217 4.320 0.008 0.000 0.216 425 A C 2.479 180.164 177.584 0.168 0.000 1.190 425 A CA 2.698 54.826 52.037 0.151 0.000 0.617 425 A CB -1.530 17.548 19.000 0.129 0.000 0.827 425 A HN 0.775 nan 8.150 nan 0.000 0.443 426 T N -2.173 112.461 114.554 0.134 0.000 2.788 426 T HA -0.124 4.231 4.350 0.008 0.000 0.268 426 T C 1.713 176.546 174.700 0.221 0.000 1.044 426 T CA 1.475 63.675 62.100 0.167 0.000 1.139 426 T CB -0.935 67.998 68.868 0.107 0.000 0.867 426 T HN 0.057 nan 8.240 nan 0.000 0.454 427 V N 2.951 122.970 119.914 0.176 0.000 2.252 427 V HA -0.214 3.911 4.120 0.008 0.000 0.249 427 V C 3.107 179.301 176.094 0.168 0.000 1.056 427 V CA 2.359 64.753 62.300 0.158 0.000 1.022 427 V CB -1.098 30.797 31.823 0.121 0.000 0.641 427 V HN 0.774 nan 8.190 nan 0.000 0.445 428 S N -0.735 115.073 115.700 0.180 0.000 2.507 428 S HA -0.144 4.331 4.470 0.008 0.000 0.235 428 S C 1.739 176.476 174.600 0.228 0.000 0.988 428 S CA 1.261 59.568 58.200 0.178 0.000 0.944 428 S CB -0.591 62.713 63.200 0.174 0.000 0.762 428 S HN 0.540 nan 8.310 nan 0.000 0.526 429 F N 2.446 122.467 119.950 0.118 0.000 2.234 429 F HA 0.154 4.686 4.527 0.007 0.000 0.296 429 F C 2.174 178.066 175.800 0.154 0.000 1.089 429 F CA 0.769 58.854 58.000 0.142 0.000 1.343 429 F CB -0.320 38.742 39.000 0.103 0.000 1.040 429 F HN 0.027 nan 8.300 nan 0.000 0.498 430 M N 0.298 119.964 119.600 0.111 0.000 2.106 430 M HA -0.231 4.254 4.480 0.008 0.000 0.259 430 M C 2.184 178.456 176.300 -0.047 0.000 1.068 430 M CA 1.664 56.973 55.300 0.016 0.000 1.100 430 M CB -1.374 31.285 32.600 0.099 0.000 1.351 430 M HN 0.084 nan 8.290 nan 0.000 0.404 431 K N -0.338 120.068 120.400 0.009 0.000 2.097 431 K HA -0.187 4.138 4.320 0.008 0.000 0.205 431 K C 1.964 178.549 176.600 -0.025 0.000 1.050 431 K CA 1.628 57.919 56.287 0.006 0.000 0.938 431 K CB -0.558 31.971 32.500 0.049 0.000 0.718 431 K HN 0.409 nan 8.250 nan 0.000 0.442 432 H N 0.088 119.072 119.070 -0.142 0.000 2.321 432 H HA -0.022 4.538 4.556 0.008 0.000 0.300 432 H C 1.684 176.857 175.328 -0.259 0.000 1.087 432 H CA 2.215 58.153 56.048 -0.184 0.000 1.319 432 H CB -0.223 29.403 29.762 -0.227 0.000 1.379 432 H HN 0.171 nan 8.280 nan 0.000 0.501 433 L N -0.199 120.710 121.223 -0.523 0.000 2.012 433 L HA -0.186 4.159 4.340 0.008 0.000 0.210 433 L C 2.353 179.059 176.870 -0.273 0.000 1.073 433 L CA 1.888 56.456 54.840 -0.454 0.000 0.748 433 L CB -0.516 41.332 42.059 -0.352 0.000 0.891 433 L HN 0.395 nan 8.230 nan 0.000 0.431 434 D N -0.152 120.138 120.400 -0.182 0.000 2.123 434 D HA -0.199 4.446 4.640 0.008 0.000 0.196 434 D C 1.909 178.137 176.300 -0.119 0.000 0.992 434 D CA 1.264 55.195 54.000 -0.115 0.000 0.833 434 D CB 0.092 40.852 40.800 -0.066 0.000 0.954 434 D HN 0.179 nan 8.370 nan 0.000 0.455 435 N N 0.334 118.952 118.700 -0.137 0.000 2.142 435 N HA -0.115 4.630 4.740 0.008 0.000 0.186 435 N C 1.595 177.025 175.510 -0.134 0.000 1.023 435 N CA 0.777 53.767 53.050 -0.099 0.000 0.852 435 N CB -0.258 38.199 38.487 -0.050 0.000 0.998 435 N HN 0.303 nan 8.380 nan 0.000 0.424 436 E N 0.632 120.673 120.200 -0.265 0.000 2.204 436 E HA -0.141 4.213 4.350 0.008 0.000 0.194 436 E C 1.812 178.316 176.600 -0.159 0.000 0.989 436 E CA 0.509 56.752 56.400 -0.261 0.000 0.824 436 E CB -0.037 29.399 29.700 -0.439 0.000 0.756 436 E HN 0.299 nan 8.360 nan 0.000 0.477 437 Q N 1.484 121.199 119.800 -0.143 0.000 2.050 437 Q HA -0.128 4.217 4.340 0.008 0.000 0.202 437 Q C 1.800 177.755 176.000 -0.074 0.000 0.980 437 Q CA 1.733 57.479 55.803 -0.095 0.000 0.840 437 Q CB 0.002 28.690 28.738 -0.083 0.000 0.898 437 Q HN 0.139 nan 8.270 nan 0.000 0.424 438 K N -0.835 119.525 120.400 -0.067 0.000 2.062 438 K HA 0.011 4.336 4.320 0.008 0.000 0.205 438 K C 2.010 178.586 176.600 -0.040 0.000 1.051 438 K CA 1.046 57.305 56.287 -0.046 0.000 0.941 438 K CB -0.161 32.318 32.500 -0.036 0.000 0.719 438 K HN 0.227 nan 8.250 nan 0.000 0.440 439 A N 1.162 123.958 122.820 -0.040 0.000 1.898 439 A HA -0.040 4.285 4.320 0.008 0.000 0.214 439 A C 1.844 179.407 177.584 -0.035 0.000 1.183 439 A CA 1.100 53.124 52.037 -0.021 0.000 0.622 439 A CB 0.026 19.031 19.000 0.008 0.000 0.824 439 A HN 0.145 nan 8.150 nan 0.000 0.444 440 R N -2.950 117.515 120.500 -0.058 0.000 2.556 440 R HA 0.246 4.591 4.340 0.008 0.000 0.276 440 R C 0.836 177.093 176.300 -0.070 0.000 0.931 440 R CA 0.583 56.647 56.100 -0.060 0.000 1.061 440 R CB 0.817 31.077 30.300 -0.067 0.000 1.432 440 R HN 0.706 nan 8.270 nan 0.000 0.547 441 G N 0.861 109.616 108.800 -0.076 0.000 2.137 441 G HA2 -0.174 3.791 3.960 0.008 0.000 0.237 441 G HA3 -0.174 3.791 3.960 0.008 0.000 0.237 441 G C 0.170 175.032 174.900 -0.063 0.000 1.002 441 G CA 0.048 45.096 45.100 -0.086 0.000 0.702 441 G HN 0.712 nan 8.290 nan 0.000 0.515 442 G N -2.394 106.381 108.800 -0.042 0.000 2.324 442 G HA2 0.567 4.532 3.960 0.008 0.000 0.293 442 G HA3 0.567 4.532 3.960 0.008 0.000 0.293 442 G C -0.976 173.932 174.900 0.013 0.000 1.297 442 G CA 0.381 45.492 45.100 0.019 0.000 0.853 442 G HN 1.893 nan 8.290 nan 0.000 0.535 443 C N 1.831 121.177 119.300 0.076 0.000 3.008 443 C HA 0.651 5.116 4.460 0.008 0.000 0.405 443 C C -2.615 172.360 174.990 -0.025 0.000 1.046 443 C CA -0.957 58.056 59.018 -0.009 0.000 1.249 443 C CB 1.148 28.819 27.740 -0.116 0.000 1.656 443 C HN 0.713 nan 8.230 nan 0.000 0.517 444 P HA 0.436 nan 4.420 nan 0.000 0.271 444 P C -0.756 176.430 177.300 -0.190 0.000 1.216 444 P CA 0.454 63.154 63.100 -0.666 0.000 0.771 444 P CB 1.158 32.190 31.700 -1.113 0.000 0.864 445 A N 2.205 124.982 122.820 -0.072 0.000 2.465 445 A HA 0.344 4.669 4.320 0.008 0.000 0.292 445 A C -1.083 176.562 177.584 0.103 0.000 1.041 445 A CA -0.548 51.547 52.037 0.096 0.000 0.718 445 A CB 1.034 20.192 19.000 0.262 0.000 1.266 445 A HN 0.431 nan 8.150 nan 0.000 0.403 446 D N 2.303 122.752 120.400 0.081 0.000 2.441 446 D HA 0.146 4.791 4.640 0.008 0.000 0.221 446 D C 0.892 177.344 176.300 0.254 0.000 1.156 446 D CA -0.365 53.719 54.000 0.141 0.000 0.896 446 D CB 0.306 41.117 40.800 0.018 0.000 1.028 446 D HN 0.620 nan 8.370 nan 0.000 0.509 447 W N 4.268 125.625 121.300 0.096 0.000 2.317 447 W HA -0.288 4.377 4.660 0.009 0.000 0.318 447 W C 1.971 178.536 176.519 0.076 0.000 1.227 447 W CA 2.293 59.678 57.345 0.067 0.000 1.269 447 W CB -0.045 29.428 29.460 0.021 0.000 1.155 447 W HN 0.533 nan 8.180 nan 0.000 0.484 448 A N -1.370 121.744 122.820 0.490 0.000 2.076 448 A HA -0.197 4.128 4.320 0.008 0.000 0.220 448 A C 1.458 179.058 177.584 0.026 0.000 1.160 448 A CA 1.635 53.855 52.037 0.306 0.000 0.653 448 A CB -1.181 18.028 19.000 0.349 0.000 0.801 448 A HN 0.575 nan 8.150 nan 0.000 0.455 449 W N -1.226 120.042 121.300 -0.053 0.000 2.683 449 W HA 0.208 4.873 4.660 0.008 0.000 0.267 449 W C 1.888 178.299 176.519 -0.179 0.000 1.243 449 W CA -0.092 57.205 57.345 -0.080 0.000 1.380 449 W CB 0.058 29.500 29.460 -0.030 0.000 1.063 449 W HN 0.112 nan 8.180 nan 0.000 0.599 450 I N 0.001 120.545 120.570 -0.043 0.000 2.233 450 I HA -0.097 4.078 4.170 0.008 0.000 0.243 450 I C 0.748 176.662 176.117 -0.339 0.000 1.093 450 I CA 0.885 62.017 61.300 -0.281 0.000 1.380 450 I CB -1.475 36.282 38.000 -0.406 0.000 1.067 450 I HN -0.433 nan 8.210 nan 0.000 0.413 451 V N 4.611 124.233 119.914 -0.487 0.000 2.540 451 V HA 0.031 4.156 4.120 0.008 0.000 0.297 451 V C -1.702 174.212 176.094 -0.301 0.000 1.024 451 V CA -0.816 61.194 62.300 -0.483 0.000 1.105 451 V CB 0.057 31.381 31.823 -0.831 0.000 0.938 451 V HN 0.191 nan 8.190 nan 0.000 0.482 452 P HA 0.244 nan 4.420 nan 0.000 0.274 452 P C -2.242 174.925 177.300 -0.220 0.000 1.246 452 P CA -1.657 61.313 63.100 -0.216 0.000 0.795 452 P CB 0.272 31.846 31.700 -0.210 0.000 1.006 453 P HA 0.136 nan 4.420 nan 0.000 0.249 453 P C 0.193 177.369 177.300 -0.205 0.000 1.229 453 P CA 0.627 63.605 63.100 -0.205 0.000 0.788 453 P CB 0.035 31.613 31.700 -0.205 0.000 1.072 454 I N -5.383 115.022 120.570 -0.276 0.000 2.785 454 I HA 0.486 4.661 4.170 0.008 0.000 0.302 454 I C -0.105 175.889 176.117 -0.205 0.000 1.069 454 I CA -1.254 59.903 61.300 -0.239 0.000 1.045 454 I CB 1.939 39.776 38.000 -0.272 0.000 1.236 454 I HN -0.373 nan 8.210 nan 0.000 0.429 455 S N 2.018 117.651 115.700 -0.112 0.000 3.635 455 S HA -0.183 4.292 4.470 0.008 0.000 0.328 455 S C 1.365 175.919 174.600 -0.077 0.000 1.135 455 S CA 0.656 58.823 58.200 -0.054 0.000 0.942 455 S CB -1.898 61.333 63.200 0.053 0.000 0.930 455 S HN 1.323 nan 8.310 nan 0.000 0.512 456 G N 2.647 111.384 108.800 -0.106 0.000 2.802 456 G HA2 -0.393 3.572 3.960 0.008 0.000 0.222 456 G HA3 -0.393 3.572 3.960 0.008 0.000 0.222 456 G C 1.535 176.292 174.900 -0.238 0.000 1.248 456 G CA 2.065 47.119 45.100 -0.075 0.000 0.787 456 G HN 1.469 nan 8.290 nan 0.000 0.643 457 S N -0.149 115.106 115.700 -0.742 0.000 2.515 457 S HA 0.099 4.574 4.470 0.008 0.000 0.231 457 S C 2.124 176.642 174.600 -0.137 0.000 0.987 457 S CA 0.985 58.601 58.200 -0.973 0.000 0.936 457 S CB -0.087 62.416 63.200 -1.161 0.000 0.766 457 S HN 0.076 nan 8.310 nan 0.000 0.528 458 L N 2.537 123.729 121.223 -0.053 0.000 2.465 458 L HA 0.190 4.535 4.340 0.008 0.000 0.224 458 L C 1.410 178.397 176.870 0.196 0.000 1.145 458 L CA 0.913 55.818 54.840 0.108 0.000 0.834 458 L CB -1.307 40.837 42.059 0.141 0.000 0.944 458 L HN 0.628 nan 8.230 nan 0.000 0.451 459 T N -4.434 110.211 114.554 0.151 0.000 2.895 459 T HA 0.391 4.746 4.350 0.008 0.000 0.283 459 T C -1.785 173.069 174.700 0.256 0.000 1.014 459 T CA -1.915 60.292 62.100 0.179 0.000 1.037 459 T CB 2.039 70.954 68.868 0.079 0.000 1.006 459 T HN -0.153 nan 8.240 nan 0.000 0.468 460 P HA -0.034 nan 4.420 nan 0.000 0.225 460 P C 1.837 179.351 177.300 0.357 0.000 1.156 460 P CA 0.727 64.044 63.100 0.360 0.000 0.787 460 P CB -0.346 31.505 31.700 0.251 0.000 0.802 461 V N -3.266 116.795 119.914 0.244 0.000 2.469 461 V HA -0.228 3.897 4.120 0.008 0.000 0.251 461 V C 2.282 178.472 176.094 0.160 0.000 1.064 461 V CA 1.426 63.840 62.300 0.190 0.000 1.066 461 V CB -2.319 29.549 31.823 0.075 0.000 0.667 461 V HN -0.111 nan 8.190 nan 0.000 0.461 462 F N 1.982 121.898 119.950 -0.056 0.000 2.250 462 F HA -0.156 4.375 4.527 0.008 0.000 0.301 462 F C 2.301 178.184 175.800 0.139 0.000 1.077 462 F CA 2.132 60.113 58.000 -0.032 0.000 1.348 462 F CB -0.313 38.543 39.000 -0.239 0.000 1.040 462 F HN 0.348 nan 8.300 nan 0.000 0.509 463 H N -1.214 118.195 119.070 0.565 0.000 2.529 463 H HA 0.148 4.709 4.556 0.008 0.000 0.277 463 H C 0.255 175.845 175.328 0.437 0.000 1.004 463 H CA 0.049 56.390 56.048 0.488 0.000 1.167 463 H CB -0.063 29.960 29.762 0.434 0.000 1.445 463 H HN 0.232 nan 8.280 nan 0.000 0.554 464 Q N 2.057 122.153 119.800 0.492 0.000 2.290 464 Q HA 0.161 4.505 4.340 0.008 0.000 0.259 464 Q C -0.509 175.749 176.000 0.429 0.000 0.941 464 Q CA -0.414 55.631 55.803 0.403 0.000 0.912 464 Q CB 0.904 29.843 28.738 0.334 0.000 1.244 464 Q HN 0.245 nan 8.270 nan 0.000 0.441 465 E N 3.432 123.817 120.200 0.308 0.000 2.383 465 E HA 0.284 4.639 4.350 0.008 0.000 0.264 465 E C -0.511 176.231 176.600 0.237 0.000 1.050 465 E CA 0.166 56.697 56.400 0.219 0.000 0.896 465 E CB 0.885 30.691 29.700 0.176 0.000 0.982 465 E HN 0.585 nan 8.360 nan 0.000 0.424 466 M N 1.798 121.536 119.600 0.229 0.000 2.386 466 M HA 0.308 4.793 4.480 0.008 0.000 0.293 466 M C -1.157 175.254 176.300 0.185 0.000 1.120 466 M CA -0.955 54.492 55.300 0.244 0.000 0.909 466 M CB 2.321 35.132 32.600 0.352 0.000 1.661 466 M HN 0.175 nan 8.290 nan 0.000 0.452 467 V N 2.166 122.194 119.914 0.191 0.000 2.439 467 V HA 0.386 4.511 4.120 0.008 0.000 0.282 467 V C -0.311 175.879 176.094 0.160 0.000 1.039 467 V CA -0.655 61.781 62.300 0.228 0.000 0.913 467 V CB 1.471 33.503 31.823 0.348 0.000 0.983 467 V HN 0.884 nan 8.190 nan 0.000 0.460 468 N N 2.999 121.781 118.700 0.137 0.000 2.372 468 N HA 0.699 5.443 4.740 0.008 0.000 0.291 468 N C -1.653 173.903 175.510 0.077 0.000 1.024 468 N CA -0.483 52.551 53.050 -0.026 0.000 0.873 468 N CB 1.716 40.212 38.487 0.015 0.000 1.206 468 N HN 0.739 nan 8.380 nan 0.000 0.486 469 Y N 0.630 120.948 120.300 0.030 0.000 2.677 469 Y HA 0.478 5.032 4.550 0.008 0.000 0.334 469 Y C -1.377 174.524 175.900 0.001 0.000 1.196 469 Y CA -1.192 56.919 58.100 0.019 0.000 1.059 469 Y CB 0.645 39.122 38.460 0.028 0.000 1.315 469 Y HN 0.181 nan 8.280 nan 0.000 0.455 470 I N 3.683 124.346 120.570 0.155 0.000 2.297 470 I HA 0.391 4.566 4.170 0.008 0.000 0.291 470 I C -0.518 175.668 176.117 0.115 0.000 1.033 470 I CA -0.376 60.960 61.300 0.059 0.000 1.253 470 I CB 0.690 38.707 38.000 0.028 0.000 1.396 470 I HN 0.430 nan 8.210 nan 0.000 0.476 471 L N 4.555 125.820 121.223 0.070 0.000 2.365 471 L HA 0.627 4.972 4.340 0.008 0.000 0.267 471 L C 0.238 177.106 176.870 -0.003 0.000 1.033 471 L CA -0.563 54.315 54.840 0.064 0.000 0.802 471 L CB 1.781 43.881 42.059 0.067 0.000 1.267 471 L HN 0.553 nan 8.230 nan 0.000 0.457 472 S N 0.209 115.912 115.700 0.006 0.000 2.541 472 S HA 0.589 5.064 4.470 0.008 0.000 0.280 472 S C -2.674 171.927 174.600 0.002 0.000 1.112 472 S CA -1.375 56.812 58.200 -0.021 0.000 0.925 472 S CB 1.949 65.155 63.200 0.010 0.000 1.067 472 S HN 0.204 nan 8.310 nan 0.000 0.479 473 P HA 0.278 nan 4.420 nan 0.000 0.266 473 P C -1.185 175.974 177.300 -0.235 0.000 1.186 473 P CA 0.158 63.138 63.100 -0.200 0.000 0.767 473 P CB 0.323 31.842 31.700 -0.302 0.000 0.820 474 A N 1.862 124.514 122.820 -0.280 0.000 2.556 474 A HA 0.720 5.045 4.320 0.008 0.000 0.294 474 A C -1.445 175.911 177.584 -0.380 0.000 1.091 474 A CA -0.488 51.390 52.037 -0.266 0.000 0.704 474 A CB 0.917 19.835 19.000 -0.136 0.000 1.300 474 A HN 0.279 nan 8.150 nan 0.000 0.406 475 F N 0.884 120.744 119.950 -0.151 0.000 2.408 475 F HA 0.636 5.167 4.527 0.007 0.000 0.344 475 F C 0.973 176.663 175.800 -0.183 0.000 1.112 475 F CA 0.107 58.020 58.000 -0.145 0.000 1.096 475 F CB 1.648 40.535 39.000 -0.187 0.000 1.129 475 F HN 0.519 nan 8.300 nan 0.000 0.486 476 R N 1.620 122.151 120.500 0.052 0.000 2.778 476 R HA 0.460 4.805 4.340 0.008 0.000 0.277 476 R C -1.202 175.077 176.300 -0.036 0.000 0.977 476 R CA -1.099 54.965 56.100 -0.060 0.000 0.950 476 R CB 1.643 31.944 30.300 0.001 0.000 1.165 476 R HN 0.426 nan 8.270 nan 0.000 0.474 477 Y N 1.201 121.524 120.300 0.039 0.000 2.357 477 Y HA 0.100 4.655 4.550 0.008 0.000 0.340 477 Y C 0.524 176.427 175.900 0.005 0.000 1.260 477 Y CA -0.058 58.054 58.100 0.020 0.000 1.425 477 Y CB 0.677 39.135 38.460 -0.003 0.000 1.326 477 Y HN 0.441 nan 8.280 nan 0.000 0.580 478 Q N 0.217 120.112 119.800 0.159 0.000 2.435 478 Q HA 0.613 4.958 4.340 0.008 0.000 0.282 478 Q C -3.095 172.874 176.000 -0.051 0.000 1.020 478 Q CA -2.444 53.384 55.803 0.042 0.000 0.820 478 Q CB 1.396 30.153 28.738 0.033 0.000 1.436 478 Q HN 0.272 nan 8.270 nan 0.000 0.395 479 P HA 0.075 nan 4.420 nan 0.000 0.267 479 P C -0.937 176.149 177.300 -0.357 0.000 1.200 479 P CA -0.029 62.945 63.100 -0.209 0.000 0.772 479 P CB 0.365 31.954 31.700 -0.184 0.000 0.855 480 D N 3.464 123.520 120.400 -0.574 0.000 2.455 480 D HA -0.004 4.641 4.640 0.008 0.000 0.241 480 D C -1.289 174.345 176.300 -1.111 0.000 1.138 480 D CA -0.889 52.468 54.000 -1.071 0.000 0.877 480 D CB 0.177 39.932 40.800 -1.740 0.000 1.187 480 D HN 0.239 nan 8.370 nan 0.000 0.451 481 P HA -0.009 nan 4.420 nan 0.000 0.223 481 P C 0.093 177.034 177.300 -0.599 0.000 1.151 481 P CA 0.621 63.294 63.100 -0.712 0.000 0.787 481 P CB 0.102 31.363 31.700 -0.732 0.000 0.788 482 W N 0.000 120.872 121.300 -0.713 0.000 2.388 482 W HA 0.000 4.664 4.660 0.007 0.000 0.303 482 W CA 0.000 57.083 57.345 -0.436 0.000 1.226 482 W CB 0.000 29.154 29.460 -0.511 0.000 1.126 482 W HN 0.000 nan 8.180 nan 0.000 0.535