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 1rs9_1_A DATA FIRST_RESID 67 DATA SEQUENCE GPKFPRVKNW ELGSITYDTL CAQSQQDGPC TPRRCLGSLV LPRXXXXXXX DATA SEQUENCE XXXPPAEQLL SQARDFINQY YSSIKRSGSQ AHEERLQEVE AEVASTGTYH DATA SEQUENCE LRESELVFGA KQAWRNAPRC VGRIQWGKLQ VFDARDCSSA QEMFTYICNH DATA SEQUENCE IKYATNRGNL RSAITVFPQR APGRGDFRIW NSQLVRYAGY RQQDGSVRGD DATA SEQUENCE PANVEITELC IQHGWTPGNG RFDVLPLLLQ APDEAPELFV LPPELVLEVP DATA SEQUENCE LEHPTLEWFA ALGLRWYALP AVSNMLLEIG GLEFSAAPFS GWYMSTEIGT DATA SEQUENCE 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 3.967 3.960 0.011 0.000 0.244 67 G C 0.000 174.843 174.900 -0.096 0.000 0.946 67 G CA 0.000 45.074 45.100 -0.043 0.000 0.502 68 P HA 0.313 nan 4.420 nan 0.000 0.269 68 P C -0.358 176.924 177.300 -0.030 0.000 1.217 68 P CA -0.108 62.907 63.100 -0.143 0.000 0.783 68 P CB 0.520 32.016 31.700 -0.338 0.000 0.898 69 K N 1.682 121.996 120.400 -0.143 0.000 2.862 69 K HA 0.255 4.582 4.320 0.011 0.000 0.229 69 K C -0.422 175.764 176.600 -0.690 0.000 1.107 69 K CA 0.137 56.196 56.287 -0.381 0.000 1.222 69 K CB -0.648 31.575 32.500 -0.462 0.000 1.067 69 K HN 0.362 nan 8.250 nan 0.000 0.464 70 F N 0.901 120.883 119.950 0.054 0.000 2.620 70 F HA 0.364 4.898 4.527 0.011 0.000 0.320 70 F C -2.060 173.835 175.800 0.159 0.000 1.069 70 F CA -2.772 55.278 58.000 0.083 0.000 0.953 70 F CB 1.042 40.093 39.000 0.085 0.000 1.322 70 F HN -0.131 nan 8.300 nan 0.000 0.479 71 P HA 0.086 nan 4.420 nan 0.000 0.267 71 P C -0.886 176.502 177.300 0.147 0.000 1.205 71 P CA -0.274 62.938 63.100 0.187 0.000 0.765 71 P CB 0.957 32.735 31.700 0.131 0.000 0.828 72 R N 2.415 122.934 120.500 0.031 0.000 2.357 72 R HA 0.425 4.772 4.340 0.011 0.000 0.296 72 R C -1.144 175.047 176.300 -0.182 0.000 1.052 72 R CA -0.527 55.389 56.100 -0.307 0.000 0.988 72 R CB 0.579 30.727 30.300 -0.254 0.000 1.025 72 R HN 0.266 nan 8.270 nan 0.000 0.469 73 V N 5.020 124.784 119.914 -0.250 0.000 2.443 73 V HA 0.332 4.458 4.120 0.011 0.000 0.293 73 V C -0.438 175.589 176.094 -0.112 0.000 1.021 73 V CA -0.759 61.485 62.300 -0.094 0.000 0.848 73 V CB 1.389 33.191 31.823 -0.035 0.000 0.998 73 V HN 0.774 nan 8.190 nan 0.000 0.424 74 K N 3.782 124.153 120.400 -0.048 0.000 2.203 74 K HA 0.481 4.808 4.320 0.011 0.000 0.251 74 K C -0.591 175.985 176.600 -0.039 0.000 0.944 74 K CA -0.717 55.484 56.287 -0.142 0.000 0.829 74 K CB 1.536 33.834 32.500 -0.336 0.000 1.125 74 K HN 0.700 nan 8.250 nan 0.000 0.430 75 N N 3.620 122.254 118.700 -0.111 0.000 2.417 75 N HA 0.125 4.872 4.740 0.011 0.000 0.274 75 N C -0.499 174.978 175.510 -0.055 0.000 0.987 75 N CA -0.388 52.697 53.050 0.058 0.000 0.912 75 N CB 0.587 39.113 38.487 0.064 0.000 1.177 75 N HN 0.657 nan 8.380 nan 0.000 0.490 76 W N 2.042 123.422 121.300 0.134 0.000 3.180 76 W HA 0.212 4.878 4.660 0.011 0.000 0.254 76 W C 1.972 178.551 176.519 0.100 0.000 1.318 76 W CA -0.221 57.196 57.345 0.120 0.000 1.608 76 W CB 0.315 29.863 29.460 0.146 0.000 1.124 76 W HN 0.656 nan 8.180 nan 0.000 0.694 77 E N 0.397 120.733 120.200 0.227 0.000 2.075 77 E HA -0.083 4.274 4.350 0.011 0.000 0.190 77 E C 1.772 178.390 176.600 0.030 0.000 0.969 77 E CA 0.963 57.397 56.400 0.058 0.000 0.815 77 E CB -0.153 29.527 29.700 -0.034 0.000 0.776 77 E HN 0.240 nan 8.360 nan 0.000 0.457 78 L N -1.100 120.137 121.223 0.023 0.000 2.416 78 L HA 0.277 4.624 4.340 0.011 0.000 0.216 78 L C 1.659 178.500 176.870 -0.050 0.000 1.098 78 L CA 0.566 55.401 54.840 -0.009 0.000 0.840 78 L CB 0.326 42.385 42.059 -0.001 0.000 0.981 78 L HN 0.429 nan 8.230 nan 0.000 0.462 79 G N 0.429 109.166 108.800 -0.104 0.000 2.176 79 G HA2 -0.289 3.677 3.960 0.011 0.000 0.253 79 G HA3 -0.289 3.677 3.960 0.011 0.000 0.253 79 G C 0.389 175.182 174.900 -0.178 0.000 0.979 79 G CA 0.337 45.326 45.100 -0.186 0.000 0.641 79 G HN 0.442 nan 8.290 nan 0.000 0.530 80 S N 0.490 116.115 115.700 -0.125 0.000 2.580 80 S HA 0.771 5.247 4.470 0.011 0.000 0.274 80 S C 0.236 174.756 174.600 -0.134 0.000 1.329 80 S CA -0.478 57.661 58.200 -0.101 0.000 1.036 80 S CB 1.956 65.122 63.200 -0.057 0.000 0.919 80 S HN 0.464 nan 8.310 nan 0.000 0.515 81 I N 1.602 122.101 120.570 -0.119 0.000 2.846 81 I HA 0.688 4.865 4.170 0.011 0.000 0.307 81 I C 0.316 176.355 176.117 -0.131 0.000 1.053 81 I CA -0.355 60.847 61.300 -0.162 0.000 1.050 81 I CB 1.708 39.602 38.000 -0.177 0.000 1.239 81 I HN 1.069 nan 8.210 nan 0.000 0.439 82 T N 0.270 114.694 114.554 -0.217 0.000 2.792 82 T HA 0.667 5.024 4.350 0.011 0.000 0.303 82 T C -1.570 172.946 174.700 -0.306 0.000 1.310 82 T CA -0.725 61.301 62.100 -0.123 0.000 1.007 82 T CB 1.780 70.614 68.868 -0.056 0.000 1.335 82 T HN 0.280 nan 8.240 nan 0.000 0.504 83 Y N 0.119 120.411 120.300 -0.013 0.000 2.409 83 Y HA 0.541 5.098 4.550 0.011 0.000 0.343 83 Y C -0.156 175.722 175.900 -0.038 0.000 0.973 83 Y CA -0.922 57.183 58.100 0.008 0.000 1.064 83 Y CB 1.849 40.323 38.460 0.024 0.000 1.207 83 Y HN 0.749 nan 8.280 nan 0.000 0.452 84 D N 1.751 122.227 120.400 0.127 0.000 2.347 84 D HA 0.114 4.761 4.640 0.011 0.000 0.235 84 D C 0.550 176.832 176.300 -0.030 0.000 1.149 84 D CA 0.081 54.113 54.000 0.052 0.000 0.850 84 D CB 1.348 42.214 40.800 0.111 0.000 1.061 84 D HN 0.812 nan 8.370 nan 0.000 0.487 85 T N 1.120 115.534 114.554 -0.232 0.000 3.014 85 T HA -0.045 4.311 4.350 0.011 0.000 0.250 85 T C 1.859 176.446 174.700 -0.189 0.000 1.060 85 T CA -0.240 61.574 62.100 -0.477 0.000 1.040 85 T CB 0.139 68.537 68.868 -0.782 0.000 0.971 85 T HN 0.263 nan 8.240 nan 0.000 0.497 86 L N 2.546 123.695 121.223 -0.123 0.000 2.131 86 L HA 0.032 4.378 4.340 0.011 0.000 0.210 86 L C 2.605 179.350 176.870 -0.207 0.000 1.092 86 L CA 1.318 56.113 54.840 -0.075 0.000 0.759 86 L CB -0.937 41.147 42.059 0.042 0.000 0.903 86 L HN 0.650 nan 8.230 nan 0.000 0.435 87 C N -1.381 117.618 119.300 -0.502 0.000 2.409 87 C HA 0.062 4.529 4.460 0.011 0.000 0.288 87 C C 2.701 177.452 174.990 -0.398 0.000 1.395 87 C CA 0.165 58.553 59.018 -1.049 0.000 1.792 87 C CB -2.324 24.776 27.740 -1.067 0.000 1.847 87 C HN 0.580 nan 8.230 nan 0.000 0.534 88 A N -0.108 122.628 122.820 -0.139 0.000 2.168 88 A HA -0.019 4.308 4.320 0.011 0.000 0.215 88 A C 2.291 179.861 177.584 -0.022 0.000 1.152 88 A CA 1.001 53.028 52.037 -0.017 0.000 0.716 88 A CB -0.408 18.666 19.000 0.123 0.000 0.794 88 A HN 0.701 nan 8.150 nan 0.000 0.465 89 Q N 0.039 119.814 119.800 -0.042 0.000 2.432 89 Q HA 0.052 4.398 4.340 0.011 0.000 0.205 89 Q C 0.936 176.953 176.000 0.027 0.000 0.945 89 Q CA 0.335 56.142 55.803 0.007 0.000 0.924 89 Q CB -0.269 28.484 28.738 0.026 0.000 1.016 89 Q HN 0.536 nan 8.270 nan 0.000 0.503 90 S N 0.663 116.366 115.700 0.004 0.000 2.568 90 S HA -0.013 4.464 4.470 0.011 0.000 0.282 90 S C 0.774 175.403 174.600 0.047 0.000 1.338 90 S CA 0.343 58.578 58.200 0.058 0.000 1.045 90 S CB 0.509 63.746 63.200 0.061 0.000 0.873 90 S HN 0.249 nan 8.310 nan 0.000 0.516 91 Q N 1.477 121.312 119.800 0.059 0.000 2.113 91 Q HA 0.192 4.539 4.340 0.011 0.000 0.225 91 Q C -0.894 175.133 176.000 0.045 0.000 0.786 91 Q CA -0.096 55.736 55.803 0.047 0.000 0.989 91 Q CB 0.846 29.615 28.738 0.051 0.000 1.174 91 Q HN 0.601 nan 8.270 nan 0.000 0.470 92 Q N 1.274 121.106 119.800 0.052 0.000 2.327 92 Q HA 0.244 4.590 4.340 0.011 0.000 0.270 92 Q C -1.222 174.809 176.000 0.051 0.000 1.022 92 Q CA -0.304 55.526 55.803 0.045 0.000 0.773 92 Q CB 1.649 30.411 28.738 0.040 0.000 1.251 92 Q HN -0.017 nan 8.270 nan 0.000 0.457 93 D N 1.441 121.867 120.400 0.042 0.000 2.372 93 D HA 0.267 4.913 4.640 0.011 0.000 0.243 93 D C 0.476 176.804 176.300 0.046 0.000 1.121 93 D CA 0.240 54.267 54.000 0.044 0.000 0.898 93 D CB 1.234 42.054 40.800 0.033 0.000 1.202 93 D HN 0.615 nan 8.370 nan 0.000 0.428 94 G N 0.774 109.606 108.800 0.053 0.000 2.574 94 G HA2 0.322 4.289 3.960 0.011 0.000 0.248 94 G HA3 0.322 4.289 3.960 0.011 0.000 0.248 94 G C -1.470 173.455 174.900 0.042 0.000 1.422 94 G CA -0.467 44.663 45.100 0.050 0.000 1.051 94 G HN 0.382 nan 8.290 nan 0.000 0.560 95 P HA 0.234 nan 4.420 nan 0.000 0.264 95 P C 0.083 177.404 177.300 0.035 0.000 1.259 95 P CA -0.096 63.027 63.100 0.038 0.000 0.841 95 P CB 0.228 31.953 31.700 0.041 0.000 1.232 96 C N 0.851 120.174 119.300 0.038 0.000 2.443 96 C HA 0.664 5.131 4.460 0.011 0.000 0.369 96 C C 0.935 175.941 174.990 0.027 0.000 1.241 96 C CA 0.110 59.147 59.018 0.032 0.000 2.413 96 C CB 1.051 28.812 27.740 0.036 0.000 2.451 96 C HN 0.394 nan 8.230 nan 0.000 0.595 97 T N -1.980 112.586 114.554 0.021 0.000 2.883 97 T HA 0.412 4.769 4.350 0.011 0.000 0.301 97 T C -2.552 172.156 174.700 0.013 0.000 1.158 97 T CA -1.141 60.968 62.100 0.017 0.000 1.007 97 T CB 1.424 70.301 68.868 0.014 0.000 1.186 97 T HN 0.276 nan 8.240 nan 0.000 0.499 98 P HA 0.022 nan 4.420 nan 0.000 0.223 98 P C 1.343 178.646 177.300 0.005 0.000 1.144 98 P CA 0.570 63.675 63.100 0.007 0.000 0.783 98 P CB 0.133 31.836 31.700 0.005 0.000 0.771 99 R N -0.198 120.306 120.500 0.006 0.000 2.127 99 R HA -0.000 4.346 4.340 0.011 0.000 0.217 99 R C 0.626 176.929 176.300 0.004 0.000 1.074 99 R CA 0.692 56.795 56.100 0.004 0.000 0.991 99 R CB 0.235 30.538 30.300 0.005 0.000 0.895 99 R HN 0.051 nan 8.270 nan 0.000 0.450 100 R N -0.332 120.172 120.500 0.007 0.000 2.663 100 R HA 0.174 4.521 4.340 0.011 0.000 0.267 100 R C -1.896 174.411 176.300 0.011 0.000 1.038 100 R CA -0.740 55.364 56.100 0.007 0.000 0.886 100 R CB 0.235 30.540 30.300 0.007 0.000 1.249 100 R HN 0.074 nan 8.270 nan 0.000 0.463 101 C N 3.637 122.942 119.300 0.009 0.000 2.295 101 C HA 0.613 5.079 4.460 0.011 0.000 0.331 101 C C 0.564 175.567 174.990 0.021 0.000 1.280 101 C CA -0.698 58.328 59.018 0.014 0.000 1.746 101 C CB -0.663 27.080 27.740 0.005 0.000 2.328 101 C HN 0.759 nan 8.230 nan 0.000 0.521 102 L N 5.760 127.001 121.223 0.031 0.000 3.141 102 L HA 0.301 4.648 4.340 0.011 0.000 0.267 102 L C 1.960 178.863 176.870 0.055 0.000 1.281 102 L CA 0.179 55.043 54.840 0.039 0.000 1.037 102 L CB 0.002 42.083 42.059 0.038 0.000 1.407 102 L HN 1.011 nan 8.230 nan 0.000 0.566 103 G N 0.195 109.028 108.800 0.055 0.000 2.509 103 G HA2 -0.237 3.730 3.960 0.011 0.000 0.218 103 G HA3 -0.237 3.730 3.960 0.011 0.000 0.218 103 G C 1.548 176.514 174.900 0.110 0.000 1.124 103 G CA 1.085 46.230 45.100 0.076 0.000 0.776 103 G HN 0.504 nan 8.290 nan 0.000 0.547 104 S N -0.586 115.174 115.700 0.100 0.000 2.593 104 S HA 0.324 4.800 4.470 0.011 0.000 0.217 104 S C 0.578 175.262 174.600 0.140 0.000 0.966 104 S CA -0.463 57.815 58.200 0.130 0.000 0.914 104 S CB -0.032 63.224 63.200 0.092 0.000 0.776 104 S HN -0.026 nan 8.310 nan 0.000 0.523 105 L N 2.345 123.639 121.223 0.118 0.000 2.319 105 L HA 0.290 4.637 4.340 0.011 0.000 0.280 105 L C 1.354 178.318 176.870 0.157 0.000 1.099 105 L CA 0.084 54.991 54.840 0.113 0.000 0.828 105 L CB 1.014 43.119 42.059 0.077 0.000 1.150 105 L HN -0.006 nan 8.230 nan 0.000 0.442 106 V N 3.786 123.805 119.914 0.175 0.000 2.295 106 V HA -0.144 3.982 4.120 0.011 0.000 0.246 106 V C 0.825 177.007 176.094 0.145 0.000 1.049 106 V CA 1.272 63.711 62.300 0.231 0.000 1.024 106 V CB -0.416 31.526 31.823 0.197 0.000 0.648 106 V HN 0.480 nan 8.190 nan 0.000 0.447 107 L N 2.541 123.809 121.223 0.074 0.000 2.342 107 L HA 0.440 4.786 4.340 0.011 0.000 0.276 107 L C -2.445 174.461 176.870 0.060 0.000 0.997 107 L CA -1.436 53.434 54.840 0.050 0.000 0.838 107 L CB 2.008 44.049 42.059 -0.030 0.000 1.224 107 L HN 0.173 nan 8.230 nan 0.000 0.416 108 P HA 0.334 nan 4.420 nan 0.000 0.285 108 P C -0.578 176.749 177.300 0.045 0.000 1.259 108 P CA -0.705 62.429 63.100 0.057 0.000 0.794 108 P CB 1.676 33.412 31.700 0.059 0.000 0.940 121 P HA 0.124 nan 4.420 nan 0.000 0.245 121 P C 0.929 178.243 177.300 0.024 0.000 1.123 121 P CA 0.660 63.771 63.100 0.019 0.000 0.853 121 P CB -0.034 31.677 31.700 0.017 0.000 0.786 122 A N 4.078 126.912 122.820 0.023 0.000 1.940 122 A HA -0.314 4.013 4.320 0.011 0.000 0.221 122 A C 2.159 179.758 177.584 0.024 0.000 1.190 122 A CA 2.085 54.138 52.037 0.026 0.000 0.647 122 A CB -0.777 18.235 19.000 0.020 0.000 0.821 122 A HN 0.606 nan 8.150 nan 0.000 0.457 123 E N -1.042 119.170 120.200 0.019 0.000 2.072 123 E HA -0.247 4.110 4.350 0.011 0.000 0.191 123 E C 2.243 178.856 176.600 0.022 0.000 0.985 123 E CA 1.275 57.685 56.400 0.017 0.000 0.801 123 E CB -0.147 29.561 29.700 0.013 0.000 0.750 123 E HN 0.821 nan 8.360 nan 0.000 0.452 124 Q N 0.248 120.064 119.800 0.026 0.000 2.187 124 Q HA -0.130 4.217 4.340 0.011 0.000 0.199 124 Q C 2.270 178.297 176.000 0.045 0.000 0.957 124 Q CA 0.603 56.425 55.803 0.032 0.000 0.857 124 Q CB 0.037 28.791 28.738 0.028 0.000 0.929 124 Q HN 0.284 nan 8.270 nan 0.000 0.453 125 L N 0.499 121.753 121.223 0.051 0.000 2.201 125 L HA -0.134 4.212 4.340 0.011 0.000 0.212 125 L C 1.849 178.771 176.870 0.087 0.000 1.105 125 L CA 1.250 56.139 54.840 0.081 0.000 0.775 125 L CB -0.406 41.710 42.059 0.095 0.000 0.913 125 L HN 0.276 nan 8.230 nan 0.000 0.440 126 L N -1.138 120.114 121.223 0.048 0.000 2.027 126 L HA -0.127 4.219 4.340 0.011 0.000 0.206 126 L C 2.503 179.394 176.870 0.035 0.000 1.074 126 L CA 1.654 56.505 54.840 0.019 0.000 0.745 126 L CB -1.284 40.776 42.059 0.003 0.000 0.898 126 L HN 0.306 nan 8.230 nan 0.000 0.433 127 S N -0.386 115.339 115.700 0.042 0.000 2.374 127 S HA -0.257 4.220 4.470 0.011 0.000 0.227 127 S C 1.856 176.502 174.600 0.077 0.000 1.037 127 S CA 1.387 59.617 58.200 0.050 0.000 1.024 127 S CB -0.148 63.078 63.200 0.043 0.000 0.861 127 S HN 0.494 nan 8.310 nan 0.000 0.456 128 Q N 0.321 120.176 119.800 0.092 0.000 2.083 128 Q HA 0.075 4.422 4.340 0.011 0.000 0.198 128 Q C 2.576 178.690 176.000 0.189 0.000 0.969 128 Q CA 1.145 57.024 55.803 0.127 0.000 0.838 128 Q CB -0.310 28.493 28.738 0.109 0.000 0.900 128 Q HN 0.589 nan 8.270 nan 0.000 0.436 129 A N 1.516 124.440 122.820 0.173 0.000 1.902 129 A HA -0.181 4.146 4.320 0.011 0.000 0.217 129 A C 2.035 179.716 177.584 0.162 0.000 1.181 129 A CA 1.155 53.306 52.037 0.190 0.000 0.623 129 A CB -0.365 18.590 19.000 -0.074 0.000 0.818 129 A HN 0.185 nan 8.150 nan 0.000 0.443 130 R N -0.560 119.993 120.500 0.089 0.000 2.081 130 R HA -0.163 4.183 4.340 0.011 0.000 0.235 130 R C 2.005 178.387 176.300 0.138 0.000 1.131 130 R CA 1.635 57.787 56.100 0.087 0.000 0.960 130 R CB -0.497 29.831 30.300 0.046 0.000 0.856 130 R HN 0.735 nan 8.270 nan 0.000 0.436 131 D N 0.314 120.806 120.400 0.153 0.000 2.097 131 D HA -0.213 4.434 4.640 0.011 0.000 0.195 131 D C 1.699 178.126 176.300 0.212 0.000 0.989 131 D CA 0.995 55.092 54.000 0.162 0.000 0.827 131 D CB -0.124 40.768 40.800 0.154 0.000 0.966 131 D HN 0.138 nan 8.370 nan 0.000 0.456 132 F N 0.749 120.790 119.950 0.151 0.000 2.171 132 F HA -0.101 4.432 4.527 0.010 0.000 0.300 132 F C 1.878 177.816 175.800 0.230 0.000 1.090 132 F CA 1.029 59.151 58.000 0.203 0.000 1.293 132 F CB -0.150 38.978 39.000 0.213 0.000 1.013 132 F HN 0.017 nan 8.300 nan 0.000 0.486 133 I N 0.883 121.492 120.570 0.064 0.000 2.252 133 I HA -0.283 3.893 4.170 0.011 0.000 0.245 133 I C 1.975 178.096 176.117 0.007 0.000 1.102 133 I CA 1.108 62.428 61.300 0.032 0.000 1.385 133 I CB -1.617 36.494 38.000 0.185 0.000 1.064 133 I HN 0.233 nan 8.210 nan 0.000 0.414 134 N N 0.984 119.710 118.700 0.043 0.000 2.120 134 N HA -0.193 4.554 4.740 0.011 0.000 0.188 134 N C 1.813 177.262 175.510 -0.101 0.000 1.024 134 N CA 1.105 54.154 53.050 -0.002 0.000 0.852 134 N CB -0.398 38.158 38.487 0.115 0.000 1.003 134 N HN 0.507 nan 8.380 nan 0.000 0.424 135 Q N -0.278 119.478 119.800 -0.074 0.000 2.061 135 Q HA -0.197 4.150 4.340 0.011 0.000 0.204 135 Q C 1.879 177.656 176.000 -0.371 0.000 0.984 135 Q CA 1.409 57.169 55.803 -0.071 0.000 0.846 135 Q CB -0.290 28.527 28.738 0.131 0.000 0.902 135 Q HN 0.466 nan 8.270 nan 0.000 0.421 136 Y N -0.072 119.791 120.300 -0.727 0.000 2.145 136 Y HA -0.274 4.282 4.550 0.009 0.000 0.286 136 Y C 1.668 177.045 175.900 -0.871 0.000 1.145 136 Y CA 1.564 58.969 58.100 -1.159 0.000 1.148 136 Y CB -0.452 37.413 38.460 -0.993 0.000 0.981 136 Y HN 0.082 nan 8.280 nan 0.000 0.507 137 Y N -0.476 119.411 120.300 -0.687 0.000 2.421 137 Y HA -0.155 4.402 4.550 0.012 0.000 0.292 137 Y C 2.653 178.243 175.900 -0.517 0.000 1.136 137 Y CA 1.485 59.185 58.100 -0.667 0.000 1.255 137 Y CB -0.270 37.732 38.460 -0.763 0.000 0.991 137 Y HN 0.105 nan 8.280 nan 0.000 0.552 138 S N -1.027 114.474 115.700 -0.331 0.000 2.425 138 S HA -0.146 4.331 4.470 0.011 0.000 0.225 138 S C 2.223 176.662 174.600 -0.267 0.000 1.024 138 S CA 1.030 59.102 58.200 -0.213 0.000 0.951 138 S CB -0.379 62.746 63.200 -0.124 0.000 0.796 138 S HN 0.607 nan 8.310 nan 0.000 0.498 139 S N 2.543 117.982 115.700 -0.436 0.000 2.423 139 S HA -0.040 4.437 4.470 0.011 0.000 0.231 139 S C 1.657 176.028 174.600 -0.381 0.000 1.014 139 S CA 0.977 58.950 58.200 -0.378 0.000 0.965 139 S CB -0.783 62.066 63.200 -0.584 0.000 0.785 139 S HN 0.722 nan 8.310 nan 0.000 0.495 140 I N -3.248 116.997 120.570 -0.540 0.000 3.883 140 I HA 0.390 4.567 4.170 0.011 0.000 0.326 140 I C -0.316 175.652 176.117 -0.248 0.000 1.283 140 I CA -0.428 60.621 61.300 -0.419 0.000 1.161 140 I CB -0.105 37.541 38.000 -0.590 0.000 1.012 140 I HN -0.123 nan 8.210 nan 0.000 0.421 141 K N 2.412 122.689 120.400 -0.205 0.000 3.162 141 K HA -0.126 4.200 4.320 0.011 0.000 0.268 141 K C -0.166 176.394 176.600 -0.068 0.000 1.062 141 K CA 0.445 56.664 56.287 -0.112 0.000 0.769 141 K CB -1.627 30.823 32.500 -0.083 0.000 1.274 141 K HN 0.577 nan 8.250 nan 0.000 0.478 142 R N -0.844 119.627 120.500 -0.048 0.000 2.637 142 R HA 0.115 4.461 4.340 0.011 0.000 0.446 142 R C -0.416 175.947 176.300 0.105 0.000 1.024 142 R CA -0.320 55.807 56.100 0.046 0.000 1.080 142 R CB 0.698 31.065 30.300 0.112 0.000 1.421 142 R HN 0.032 nan 8.270 nan 0.000 0.593 143 S N 0.035 115.777 115.700 0.071 0.000 2.537 143 S HA 0.282 4.759 4.470 0.011 0.000 0.286 143 S C 1.346 176.051 174.600 0.174 0.000 1.299 143 S CA 1.212 59.517 58.200 0.175 0.000 1.067 143 S CB 0.917 64.171 63.200 0.091 0.000 0.864 143 S HN 0.697 nan 8.310 nan 0.000 0.494 144 G N 2.502 111.446 108.800 0.240 0.000 2.225 144 G HA2 -0.321 3.646 3.960 0.011 0.000 0.254 144 G HA3 -0.321 3.646 3.960 0.011 0.000 0.254 144 G C 0.381 175.259 174.900 -0.036 0.000 0.988 144 G CA 0.212 45.303 45.100 -0.016 0.000 0.625 144 G HN 1.195 nan 8.290 nan 0.000 0.527 145 S N -0.304 115.412 115.700 0.026 0.000 2.587 145 S HA 0.327 4.803 4.470 0.011 0.000 0.260 145 S C 1.330 175.904 174.600 -0.044 0.000 1.353 145 S CA 0.959 59.162 58.200 0.005 0.000 0.995 145 S CB 1.217 64.447 63.200 0.051 0.000 0.912 145 S HN 0.702 nan 8.310 nan 0.000 0.568 146 Q N 0.927 120.708 119.800 -0.031 0.000 2.119 146 Q HA -0.038 4.309 4.340 0.011 0.000 0.201 146 Q C 2.221 178.189 176.000 -0.053 0.000 0.972 146 Q CA 1.327 57.102 55.803 -0.047 0.000 0.847 146 Q CB -0.780 27.944 28.738 -0.024 0.000 0.903 146 Q HN 0.934 nan 8.270 nan 0.000 0.433 147 A N 0.054 122.865 122.820 -0.015 0.000 1.933 147 A HA -0.257 4.070 4.320 0.011 0.000 0.218 147 A C 1.857 179.328 177.584 -0.188 0.000 1.175 147 A CA 1.741 53.786 52.037 0.015 0.000 0.628 147 A CB -1.025 18.076 19.000 0.168 0.000 0.814 147 A HN 0.732 nan 8.150 nan 0.000 0.444 148 H N -0.720 117.994 119.070 -0.593 0.000 2.293 148 H HA -0.112 4.451 4.556 0.011 0.000 0.300 148 H C 1.941 176.951 175.328 -0.530 0.000 1.082 148 H CA 1.220 56.598 56.048 -1.118 0.000 1.308 148 H CB 0.111 29.397 29.762 -0.793 0.000 1.375 148 H HN 0.418 nan 8.280 nan 0.000 0.495 149 E N 0.751 120.781 120.200 -0.283 0.000 2.110 149 E HA -0.163 4.193 4.350 0.011 0.000 0.193 149 E C 2.086 178.604 176.600 -0.137 0.000 0.988 149 E CA 0.995 57.245 56.400 -0.250 0.000 0.804 149 E CB -0.136 29.442 29.700 -0.203 0.000 0.745 149 E HN 0.702 nan 8.360 nan 0.000 0.458 150 E N 0.431 120.572 120.200 -0.097 0.000 2.106 150 E HA -0.166 4.191 4.350 0.011 0.000 0.192 150 E C 2.184 178.771 176.600 -0.021 0.000 0.984 150 E CA 0.677 57.050 56.400 -0.046 0.000 0.806 150 E CB -0.052 29.638 29.700 -0.016 0.000 0.750 150 E HN -0.050 nan 8.360 nan 0.000 0.458 151 R N 1.109 121.601 120.500 -0.014 0.000 2.092 151 R HA -0.077 4.269 4.340 0.011 0.000 0.231 151 R C 2.098 178.411 176.300 0.022 0.000 1.119 151 R CA 0.960 57.092 56.100 0.054 0.000 0.970 151 R CB -0.298 30.105 30.300 0.172 0.000 0.864 151 R HN 0.133 nan 8.270 nan 0.000 0.440 152 L N 0.027 121.246 121.223 -0.008 0.000 2.027 152 L HA -0.192 4.155 4.340 0.011 0.000 0.206 152 L C 2.403 179.242 176.870 -0.052 0.000 1.074 152 L CA 1.161 55.985 54.840 -0.027 0.000 0.745 152 L CB -0.570 41.459 42.059 -0.051 0.000 0.898 152 L HN 0.244 nan 8.230 nan 0.000 0.433 153 Q N -0.037 119.731 119.800 -0.053 0.000 2.096 153 Q HA -0.275 4.071 4.340 0.011 0.000 0.204 153 Q C 1.995 177.972 176.000 -0.040 0.000 0.982 153 Q CA 1.788 57.562 55.803 -0.048 0.000 0.850 153 Q CB -0.298 28.414 28.738 -0.044 0.000 0.901 153 Q HN 0.584 nan 8.270 nan 0.000 0.422 154 E N 0.156 120.338 120.200 -0.029 0.000 2.072 154 E HA -0.129 4.228 4.350 0.011 0.000 0.191 154 E C 2.040 178.613 176.600 -0.044 0.000 0.985 154 E CA 1.088 57.477 56.400 -0.019 0.000 0.801 154 E CB 0.181 29.886 29.700 0.008 0.000 0.750 154 E HN 0.092 nan 8.360 nan 0.000 0.452 155 V N 1.604 121.468 119.914 -0.084 0.000 2.295 155 V HA -0.265 3.862 4.120 0.011 0.000 0.246 155 V C 2.207 178.191 176.094 -0.183 0.000 1.049 155 V CA 2.283 64.457 62.300 -0.211 0.000 1.024 155 V CB -0.575 31.033 31.823 -0.358 0.000 0.648 155 V HN 0.329 nan 8.190 nan 0.000 0.447 156 E N 0.217 120.342 120.200 -0.125 0.000 2.058 156 E HA -0.248 4.109 4.350 0.011 0.000 0.194 156 E C 2.337 178.906 176.600 -0.053 0.000 0.997 156 E CA 1.396 57.746 56.400 -0.083 0.000 0.801 156 E CB -0.370 29.294 29.700 -0.060 0.000 0.746 156 E HN 0.607 nan 8.360 nan 0.000 0.450 157 A N 1.616 124.410 122.820 -0.044 0.000 1.851 157 A HA -0.296 4.031 4.320 0.011 0.000 0.216 157 A C 2.086 179.658 177.584 -0.020 0.000 1.195 157 A CA 1.863 53.884 52.037 -0.026 0.000 0.622 157 A CB -0.656 18.332 19.000 -0.021 0.000 0.831 157 A HN 0.261 nan 8.150 nan 0.000 0.444 158 E N -0.574 119.613 120.200 -0.022 0.000 2.118 158 E HA -0.150 4.206 4.350 0.011 0.000 0.195 158 E C 1.858 178.464 176.600 0.010 0.000 0.992 158 E CA 1.480 57.874 56.400 -0.010 0.000 0.804 158 E CB -0.098 29.601 29.700 -0.002 0.000 0.741 158 E HN 0.374 nan 8.360 nan 0.000 0.458 159 V N 0.577 120.499 119.914 0.013 0.000 2.488 159 V HA -0.119 4.008 4.120 0.011 0.000 0.246 159 V C 2.197 178.302 176.094 0.019 0.000 1.046 159 V CA 1.412 63.736 62.300 0.040 0.000 1.053 159 V CB -0.307 31.538 31.823 0.037 0.000 0.679 159 V HN 0.347 nan 8.190 nan 0.000 0.458 160 A N 0.286 123.107 122.820 0.002 0.000 2.216 160 A HA -0.077 4.249 4.320 0.011 0.000 0.214 160 A C 2.231 179.817 177.584 0.004 0.000 1.160 160 A CA 1.717 53.755 52.037 0.001 0.000 0.725 160 A CB -0.297 18.698 19.000 -0.007 0.000 0.784 160 A HN 0.686 nan 8.150 nan 0.000 0.472 161 S N -3.108 112.595 115.700 0.005 0.000 2.649 161 S HA 0.029 4.506 4.470 0.011 0.000 0.246 161 S C 1.176 175.781 174.600 0.009 0.000 1.057 161 S CA 0.913 59.116 58.200 0.005 0.000 1.051 161 S CB -0.182 63.019 63.200 0.001 0.000 1.018 161 S HN 0.707 nan 8.310 nan 0.000 0.569 162 T N -3.282 111.279 114.554 0.012 0.000 3.041 162 T HA 0.524 4.881 4.350 0.011 0.000 0.276 162 T C 1.535 176.251 174.700 0.027 0.000 0.948 162 T CA 0.770 62.879 62.100 0.016 0.000 0.885 162 T CB 0.200 69.070 68.868 0.003 0.000 1.175 162 T HN 1.333 nan 8.240 nan 0.000 0.529 163 G N 0.339 109.159 108.800 0.033 0.000 2.162 163 G HA2 -0.194 3.773 3.960 0.011 0.000 0.260 163 G HA3 -0.194 3.773 3.960 0.011 0.000 0.260 163 G C 0.184 175.121 174.900 0.062 0.000 0.976 163 G CA 0.786 45.911 45.100 0.041 0.000 0.655 163 G HN 1.038 nan 8.290 nan 0.000 0.533 164 T N -1.764 112.841 114.554 0.085 0.000 2.627 164 T HA 0.709 5.065 4.350 0.011 0.000 0.294 164 T C -1.356 173.479 174.700 0.225 0.000 1.230 164 T CA 0.608 62.783 62.100 0.124 0.000 1.084 164 T CB 1.037 69.932 68.868 0.045 0.000 1.693 164 T HN 1.764 nan 8.240 nan 0.000 0.465 165 Y N -0.658 119.638 120.300 -0.006 0.000 2.851 165 Y HA 0.700 5.257 4.550 0.011 0.000 0.359 165 Y C -2.015 173.982 175.900 0.162 0.000 1.231 165 Y CA -1.285 56.777 58.100 -0.064 0.000 1.106 165 Y CB 0.366 38.813 38.460 -0.020 0.000 1.409 165 Y HN 0.707 nan 8.280 nan 0.000 0.454 166 H N 1.561 120.669 119.070 0.063 0.000 2.621 166 H HA 0.669 5.231 4.556 0.011 0.000 0.360 166 H C -0.939 174.447 175.328 0.097 0.000 1.163 166 H CA -1.432 54.597 56.048 -0.031 0.000 1.194 166 H CB 2.070 31.849 29.762 0.027 0.000 1.649 166 H HN 0.774 nan 8.280 nan 0.000 0.532 167 L N 2.175 123.501 121.223 0.172 0.000 2.307 167 L HA 0.451 4.797 4.340 0.011 0.000 0.282 167 L C 0.882 177.822 176.870 0.118 0.000 1.051 167 L CA -0.682 54.263 54.840 0.176 0.000 0.804 167 L CB 0.924 43.058 42.059 0.126 0.000 1.197 167 L HN 0.333 nan 8.230 nan 0.000 0.431 168 R N 1.343 121.893 120.500 0.082 0.000 2.738 168 R HA -0.015 4.332 4.340 0.011 0.000 0.268 168 R C 1.223 177.519 176.300 -0.007 0.000 1.062 168 R CA -0.280 55.837 56.100 0.029 0.000 1.158 168 R CB 0.682 30.975 30.300 -0.012 0.000 1.046 168 R HN 0.671 nan 8.270 nan 0.000 0.493 169 E N 1.167 121.362 120.200 -0.008 0.000 2.065 169 E HA -0.292 4.065 4.350 0.011 0.000 0.201 169 E C 1.545 178.131 176.600 -0.022 0.000 1.016 169 E CA 2.421 58.808 56.400 -0.022 0.000 0.818 169 E CB 0.046 29.736 29.700 -0.016 0.000 0.749 169 E HN 0.702 nan 8.360 nan 0.000 0.453 170 S N 0.230 115.916 115.700 -0.023 0.000 2.399 170 S HA -0.172 4.305 4.470 0.011 0.000 0.231 170 S C 1.713 176.323 174.600 0.017 0.000 1.022 170 S CA 1.345 59.556 58.200 0.018 0.000 0.983 170 S CB -0.353 62.883 63.200 0.061 0.000 0.803 170 S HN 0.363 nan 8.310 nan 0.000 0.480 171 E N 0.894 120.987 120.200 -0.178 0.000 2.208 171 E HA 0.017 4.374 4.350 0.011 0.000 0.193 171 E C 1.943 178.687 176.600 0.241 0.000 0.988 171 E CA 0.772 57.110 56.400 -0.103 0.000 0.828 171 E CB -0.291 29.310 29.700 -0.165 0.000 0.763 171 E HN 0.436 nan 8.360 nan 0.000 0.478 172 L N 0.693 121.962 121.223 0.077 0.000 2.072 172 L HA -0.120 4.227 4.340 0.011 0.000 0.205 172 L C 2.169 179.036 176.870 -0.004 0.000 1.079 172 L CA 1.253 56.083 54.840 -0.017 0.000 0.752 172 L CB -0.204 41.784 42.059 -0.118 0.000 0.906 172 L HN -0.076 nan 8.230 nan 0.000 0.436 173 V N -0.328 119.607 119.914 0.035 0.000 2.295 173 V HA -0.312 3.814 4.120 0.011 0.000 0.246 173 V C 2.345 178.528 176.094 0.147 0.000 1.049 173 V CA 2.187 64.515 62.300 0.048 0.000 1.024 173 V CB -0.968 30.884 31.823 0.048 0.000 0.648 173 V HN 0.564 nan 8.190 nan 0.000 0.447 174 F N 2.128 122.161 119.950 0.139 0.000 2.095 174 F HA -0.064 4.469 4.527 0.010 0.000 0.298 174 F C 2.189 178.128 175.800 0.232 0.000 1.104 174 F CA 1.786 59.914 58.000 0.214 0.000 1.232 174 F CB -1.003 38.192 39.000 0.325 0.000 0.987 174 F HN 0.125 nan 8.300 nan 0.000 0.475 175 G N -0.256 108.625 108.800 0.135 0.000 2.418 175 G HA2 -0.210 3.756 3.960 0.011 0.000 0.217 175 G HA3 -0.210 3.756 3.960 0.011 0.000 0.217 175 G C 1.824 176.617 174.900 -0.178 0.000 1.158 175 G CA 0.944 46.040 45.100 -0.006 0.000 0.771 175 G HN 0.667 nan 8.290 nan 0.000 0.545 176 A N 1.028 123.769 122.820 -0.131 0.000 1.858 176 A HA -0.033 4.294 4.320 0.011 0.000 0.216 176 A C 2.303 179.888 177.584 0.002 0.000 1.190 176 A CA 2.030 53.995 52.037 -0.119 0.000 0.617 176 A CB -0.440 18.513 19.000 -0.078 0.000 0.827 176 A HN 0.365 nan 8.150 nan 0.000 0.443 177 K N -1.095 119.340 120.400 0.058 0.000 2.103 177 K HA -0.213 4.113 4.320 0.011 0.000 0.207 177 K C 2.326 178.994 176.600 0.113 0.000 1.048 177 K CA 1.677 58.095 56.287 0.219 0.000 0.930 177 K CB -0.121 32.543 32.500 0.274 0.000 0.716 177 K HN 0.475 nan 8.250 nan 0.000 0.444 178 Q N 0.470 120.158 119.800 -0.186 0.000 2.167 178 Q HA -0.036 4.310 4.340 0.011 0.000 0.202 178 Q C 1.804 177.689 176.000 -0.191 0.000 0.970 178 Q CA 1.445 57.055 55.803 -0.323 0.000 0.855 178 Q CB -0.077 28.322 28.738 -0.564 0.000 0.911 178 Q HN 0.337 nan 8.270 nan 0.000 0.438 179 A N -0.723 121.997 122.820 -0.167 0.000 1.930 179 A HA -0.163 4.164 4.320 0.011 0.000 0.217 179 A C 1.772 179.459 177.584 0.172 0.000 1.175 179 A CA 1.326 53.230 52.037 -0.222 0.000 0.627 179 A CB -1.052 17.453 19.000 -0.824 0.000 0.815 179 A HN 0.695 nan 8.150 nan 0.000 0.443 180 W N 0.968 122.342 121.300 0.124 0.000 2.407 180 W HA -0.075 4.590 4.660 0.009 0.000 0.305 180 W C 2.287 178.772 176.519 -0.056 0.000 1.196 180 W CA 1.368 58.767 57.345 0.092 0.000 1.311 180 W CB -0.671 28.805 29.460 0.027 0.000 1.135 180 W HN 0.344 nan 8.180 nan 0.000 0.514 181 R N 0.361 120.820 120.500 -0.067 0.000 2.105 181 R HA -0.189 4.157 4.340 0.011 0.000 0.239 181 R C 1.511 177.657 176.300 -0.257 0.000 1.135 181 R CA 1.841 57.671 56.100 -0.450 0.000 0.967 181 R CB -0.593 29.176 30.300 -0.885 0.000 0.861 181 R HN 0.097 nan 8.270 nan 0.000 0.442 182 N N 0.271 118.884 118.700 -0.145 0.000 2.461 182 N HA 0.019 4.766 4.740 0.011 0.000 0.188 182 N C -0.466 175.012 175.510 -0.053 0.000 1.134 182 N CA 0.550 53.539 53.050 -0.102 0.000 0.878 182 N CB 0.537 38.969 38.487 -0.090 0.000 0.972 182 N HN 0.168 nan 8.380 nan 0.000 0.456 183 A N 2.014 124.845 122.820 0.019 0.000 2.444 183 A HA 0.249 4.576 4.320 0.011 0.000 0.287 183 A C -1.250 176.308 177.584 -0.044 0.000 1.195 183 A CA -0.960 51.082 52.037 0.008 0.000 0.858 183 A CB 0.358 19.396 19.000 0.064 0.000 1.117 183 A HN -0.006 nan 8.150 nan 0.000 0.521 184 P HA -0.104 nan 4.420 nan 0.000 0.222 184 P C 1.027 178.255 177.300 -0.120 0.000 1.147 184 P CA 1.112 64.142 63.100 -0.115 0.000 0.790 184 P CB 0.177 31.777 31.700 -0.167 0.000 0.780 185 R N -2.214 118.173 120.500 -0.189 0.000 2.334 185 R HA 0.172 4.518 4.340 0.011 0.000 0.216 185 R C 0.119 176.399 176.300 -0.034 0.000 0.905 185 R CA -0.164 55.825 56.100 -0.185 0.000 1.064 185 R CB -0.286 29.656 30.300 -0.597 0.000 1.046 185 R HN 0.165 nan 8.270 nan 0.000 0.508 186 C N 0.591 119.867 119.300 -0.041 0.000 2.265 186 C HA 0.237 4.704 4.460 0.011 0.000 0.332 186 C C 1.808 176.762 174.990 -0.060 0.000 1.248 186 C CA -0.640 58.384 59.018 0.009 0.000 1.727 186 C CB 0.663 28.465 27.740 0.103 0.000 2.348 186 C HN 0.274 nan 8.230 nan 0.000 0.519 187 V N 5.920 125.765 119.914 -0.115 0.000 3.541 187 V HA 0.224 4.351 4.120 0.011 0.000 0.267 187 V C 1.724 177.844 176.094 0.042 0.000 1.213 187 V CA 1.964 64.112 62.300 -0.253 0.000 1.149 187 V CB -0.054 31.615 31.823 -0.258 0.000 0.822 187 V HN 1.071 nan 8.190 nan 0.000 0.462 188 G N -0.648 108.203 108.800 0.085 0.000 3.371 188 G HA2 0.061 4.027 3.960 0.011 0.000 0.248 188 G HA3 0.061 4.027 3.960 0.011 0.000 0.248 188 G C 1.176 176.089 174.900 0.021 0.000 1.161 188 G CA -0.365 44.795 45.100 0.100 0.000 0.796 188 G HN 0.419 nan 8.290 nan 0.000 0.539 189 R N -0.237 120.198 120.500 -0.109 0.000 2.377 189 R HA 0.067 4.414 4.340 0.011 0.000 0.207 189 R C 1.945 177.812 176.300 -0.721 0.000 1.075 189 R CA 0.225 55.965 56.100 -0.601 0.000 1.035 189 R CB -0.163 29.747 30.300 -0.649 0.000 0.857 189 R HN 0.462 nan 8.270 nan 0.000 0.475 190 I N 0.714 121.054 120.570 -0.383 0.000 2.614 190 I HA -0.224 3.952 4.170 0.011 0.000 0.258 190 I C 1.421 177.445 176.117 -0.155 0.000 1.189 190 I CA 1.191 62.418 61.300 -0.121 0.000 1.462 190 I CB 0.184 38.209 38.000 0.043 0.000 1.092 190 I HN 0.160 nan 8.210 nan 0.000 0.442 191 Q N 0.498 120.140 119.800 -0.263 0.000 2.403 191 Q HA -0.098 4.249 4.340 0.011 0.000 0.203 191 Q C 1.598 177.189 176.000 -0.681 0.000 0.932 191 Q CA 0.357 55.993 55.803 -0.277 0.000 0.945 191 Q CB -0.189 28.528 28.738 -0.034 0.000 1.045 191 Q HN 0.782 nan 8.270 nan 0.000 0.511 192 W N 0.166 120.773 121.300 -1.156 0.000 2.308 192 W HA -0.152 4.516 4.660 0.014 0.000 0.301 192 W C 1.235 177.463 176.519 -0.485 0.000 1.220 192 W CA 1.310 57.848 57.345 -1.346 0.000 1.240 192 W CB -1.336 27.502 29.460 -1.037 0.000 1.142 192 W HN 0.083 nan 8.180 nan 0.000 0.521 193 G N 1.177 109.153 108.800 -1.372 0.000 2.534 193 G HA2 -0.198 3.769 3.960 0.011 0.000 0.217 193 G HA3 -0.198 3.769 3.960 0.011 0.000 0.217 193 G C 0.876 175.516 174.900 -0.434 0.000 1.128 193 G CA 0.173 44.595 45.100 -1.131 0.000 0.784 193 G HN 0.269 nan 8.290 nan 0.000 0.542 194 K N 0.185 120.425 120.400 -0.267 0.000 2.356 194 K HA 0.515 4.842 4.320 0.011 0.000 0.243 194 K C -1.637 175.041 176.600 0.130 0.000 1.072 194 K CA -0.667 55.588 56.287 -0.053 0.000 1.014 194 K CB 0.302 32.792 32.500 -0.017 0.000 1.523 194 K HN 0.085 nan 8.250 nan 0.000 0.455 195 L N 2.886 124.182 121.223 0.121 0.000 2.470 195 L HA 0.324 4.671 4.340 0.011 0.000 0.268 195 L C -1.386 175.489 176.870 0.008 0.000 0.964 195 L CA -0.415 54.526 54.840 0.169 0.000 0.839 195 L CB 1.977 44.227 42.059 0.318 0.000 1.276 195 L HN 0.401 nan 8.230 nan 0.000 0.403 196 Q N 3.264 123.030 119.800 -0.057 0.000 2.323 196 Q HA 0.469 4.816 4.340 0.011 0.000 0.257 196 Q C -1.447 174.266 176.000 -0.479 0.000 1.022 196 Q CA -0.025 55.593 55.803 -0.309 0.000 0.919 196 Q CB 1.031 29.561 28.738 -0.348 0.000 1.220 196 Q HN 0.528 nan 8.270 nan 0.000 0.427 197 V N 6.400 126.034 119.914 -0.466 0.000 2.333 197 V HA 0.347 4.474 4.120 0.011 0.000 0.274 197 V C -0.555 175.234 176.094 -0.509 0.000 1.028 197 V CA -0.516 61.557 62.300 -0.378 0.000 0.851 197 V CB 0.005 31.705 31.823 -0.206 0.000 1.000 197 V HN 0.605 nan 8.190 nan 0.000 0.456 198 F N 2.853 122.656 119.950 -0.246 0.000 2.404 198 F HA 0.370 4.901 4.527 0.006 0.000 0.358 198 F C 0.598 176.195 175.800 -0.339 0.000 1.120 198 F CA -0.713 57.120 58.000 -0.279 0.000 1.144 198 F CB 0.878 39.702 39.000 -0.293 0.000 1.133 198 F HN 0.409 nan 8.300 nan 0.000 0.495 199 D N 2.893 123.214 120.400 -0.132 0.000 2.277 199 D HA 0.467 5.114 4.640 0.011 0.000 0.249 199 D C -0.127 175.953 176.300 -0.368 0.000 1.134 199 D CA 0.058 53.913 54.000 -0.243 0.000 0.863 199 D CB 1.501 42.207 40.800 -0.158 0.000 1.143 199 D HN 0.644 nan 8.370 nan 0.000 0.458 200 A N 4.537 126.990 122.820 -0.612 0.000 2.594 200 A HA 0.157 4.483 4.320 0.011 0.000 0.292 200 A C 1.392 178.656 177.584 -0.533 0.000 1.026 200 A CA -0.389 51.078 52.037 -0.951 0.000 0.983 200 A CB 0.107 17.917 19.000 -1.984 0.000 1.233 200 A HN 0.572 nan 8.150 nan 0.000 0.519 201 R N 0.529 120.840 120.500 -0.315 0.000 2.357 201 R HA -0.103 4.244 4.340 0.011 0.000 0.202 201 R C 0.827 177.066 176.300 -0.102 0.000 1.047 201 R CA 1.382 57.371 56.100 -0.185 0.000 1.034 201 R CB 0.011 30.236 30.300 -0.123 0.000 0.875 201 R HN 0.732 nan 8.270 nan 0.000 0.473 202 D N -0.893 119.486 120.400 -0.036 0.000 2.305 202 D HA -0.074 4.573 4.640 0.011 0.000 0.206 202 D C 0.551 176.927 176.300 0.126 0.000 0.974 202 D CA -0.206 53.826 54.000 0.053 0.000 0.871 202 D CB -0.494 40.360 40.800 0.090 0.000 0.947 202 D HN -0.038 nan 8.370 nan 0.000 0.516 203 C N 1.654 121.061 119.300 0.178 0.000 2.348 203 C HA 0.216 4.683 4.460 0.011 0.000 0.391 203 C C 0.946 176.146 174.990 0.351 0.000 1.463 203 C CA 0.961 60.166 59.018 0.312 0.000 1.550 203 C CB -0.965 27.014 27.740 0.398 0.000 2.539 203 C HN 0.527 nan 8.230 nan 0.000 0.588 204 S N 2.639 118.567 115.700 0.380 0.000 2.598 204 S HA 0.531 5.008 4.470 0.011 0.000 0.209 204 S C -0.604 174.139 174.600 0.238 0.000 1.029 204 S CA 0.227 58.649 58.200 0.370 0.000 1.172 204 S CB -0.030 63.306 63.200 0.227 0.000 1.427 204 S HN 2.028 nan 8.310 nan 0.000 0.418 205 S N -0.277 115.574 115.700 0.251 0.000 2.751 205 S HA 0.588 5.065 4.470 0.011 0.000 0.289 205 S C 0.742 175.411 174.600 0.115 0.000 0.965 205 S CA -0.406 57.862 58.200 0.114 0.000 0.855 205 S CB 0.240 63.505 63.200 0.108 0.000 1.068 205 S HN 1.316 nan 8.310 nan 0.000 0.462 206 A N 1.525 124.381 122.820 0.060 0.000 1.940 206 A HA -0.142 4.185 4.320 0.011 0.000 0.219 206 A C 2.119 179.682 177.584 -0.034 0.000 1.176 206 A CA 2.531 54.602 52.037 0.057 0.000 0.631 206 A CB -1.179 17.934 19.000 0.188 0.000 0.814 206 A HN 1.148 nan 8.150 nan 0.000 0.446 207 Q N 0.065 119.940 119.800 0.125 0.000 2.096 207 Q HA -0.202 4.144 4.340 0.011 0.000 0.204 207 Q C 1.888 177.887 176.000 -0.002 0.000 0.982 207 Q CA 2.342 58.186 55.803 0.068 0.000 0.850 207 Q CB -0.397 28.460 28.738 0.199 0.000 0.901 207 Q HN 0.744 nan 8.270 nan 0.000 0.422 208 E N -0.731 119.506 120.200 0.061 0.000 2.072 208 E HA -0.171 4.186 4.350 0.011 0.000 0.191 208 E C 1.944 178.625 176.600 0.134 0.000 0.985 208 E CA 1.289 57.733 56.400 0.074 0.000 0.801 208 E CB -0.103 29.692 29.700 0.158 0.000 0.750 208 E HN 0.484 nan 8.360 nan 0.000 0.452 209 M N -0.324 119.359 119.600 0.138 0.000 2.108 209 M HA -0.188 4.299 4.480 0.011 0.000 0.261 209 M C 2.118 178.454 176.300 0.059 0.000 1.066 209 M CA 1.406 56.767 55.300 0.101 0.000 1.107 209 M CB -0.325 32.142 32.600 -0.222 0.000 1.356 209 M HN 0.176 nan 8.290 nan 0.000 0.406 210 F N 0.793 120.540 119.950 -0.338 0.000 2.234 210 F HA -0.197 4.338 4.527 0.013 0.000 0.299 210 F C 2.199 177.895 175.800 -0.174 0.000 1.087 210 F CA 1.573 59.333 58.000 -0.401 0.000 1.340 210 F CB -0.102 38.377 39.000 -0.868 0.000 1.031 210 F HN 0.045 nan 8.300 nan 0.000 0.500 211 T N -0.525 113.926 114.554 -0.172 0.000 2.737 211 T HA -0.213 4.144 4.350 0.011 0.000 0.265 211 T C 1.616 176.181 174.700 -0.225 0.000 1.038 211 T CA 1.791 63.740 62.100 -0.251 0.000 1.144 211 T CB -0.819 67.904 68.868 -0.240 0.000 0.866 211 T HN 0.353 nan 8.240 nan 0.000 0.434 212 Y N 1.099 121.356 120.300 -0.072 0.000 2.097 212 Y HA -0.120 4.435 4.550 0.009 0.000 0.282 212 Y C 2.423 178.272 175.900 -0.085 0.000 1.152 212 Y CA 0.866 58.932 58.100 -0.056 0.000 1.136 212 Y CB -0.398 38.120 38.460 0.096 0.000 0.975 212 Y HN 0.121 nan 8.280 nan 0.000 0.498 213 I N -1.168 119.468 120.570 0.109 0.000 2.208 213 I HA -0.391 3.786 4.170 0.011 0.000 0.245 213 I C 2.310 178.333 176.117 -0.157 0.000 1.097 213 I CA 1.107 62.386 61.300 -0.034 0.000 1.363 213 I CB -0.547 37.407 38.000 -0.077 0.000 1.051 213 I HN 0.377 nan 8.210 nan 0.000 0.413 214 C N 0.495 119.596 119.300 -0.331 0.000 2.440 214 C HA -0.103 4.364 4.460 0.011 0.000 0.278 214 C C 2.626 177.519 174.990 -0.161 0.000 1.295 214 C CA 0.629 59.451 59.018 -0.326 0.000 1.738 214 C CB -1.379 26.057 27.740 -0.507 0.000 1.987 214 C HN 0.544 nan 8.230 nan 0.000 0.492 215 N N 0.131 118.742 118.700 -0.149 0.000 2.084 215 N HA -0.140 4.606 4.740 0.011 0.000 0.190 215 N C 1.456 176.902 175.510 -0.106 0.000 1.030 215 N CA 1.518 54.487 53.050 -0.135 0.000 0.849 215 N CB -0.839 37.535 38.487 -0.189 0.000 1.012 215 N HN 0.748 nan 8.380 nan 0.000 0.423 216 H N 0.818 119.754 119.070 -0.223 0.000 2.265 216 H HA -0.020 4.544 4.556 0.013 0.000 0.295 216 H C 2.196 177.522 175.328 -0.003 0.000 1.084 216 H CA 1.882 57.833 56.048 -0.161 0.000 1.261 216 H CB -0.150 29.555 29.762 -0.096 0.000 1.360 216 H HN 0.091 nan 8.280 nan 0.000 0.487 217 I N 0.693 121.397 120.570 0.223 0.000 2.194 217 I HA -0.315 3.862 4.170 0.011 0.000 0.246 217 I C 2.494 178.675 176.117 0.106 0.000 1.093 217 I CA 1.561 62.948 61.300 0.144 0.000 1.355 217 I CB -0.323 37.684 38.000 0.012 0.000 1.046 217 I HN 0.372 nan 8.210 nan 0.000 0.413 218 K N -0.057 120.377 120.400 0.056 0.000 2.009 218 K HA -0.252 4.074 4.320 0.011 0.000 0.210 218 K C 2.254 178.897 176.600 0.071 0.000 1.049 218 K CA 1.993 58.305 56.287 0.041 0.000 0.929 218 K CB -0.480 32.027 32.500 0.012 0.000 0.714 218 K HN 0.264 nan 8.250 nan 0.000 0.440 219 Y N 1.279 121.570 120.300 -0.017 0.000 2.163 219 Y HA -0.219 4.335 4.550 0.005 0.000 0.288 219 Y C 2.224 178.165 175.900 0.069 0.000 1.136 219 Y CA 1.503 59.618 58.100 0.025 0.000 1.147 219 Y CB -0.360 38.109 38.460 0.014 0.000 0.987 219 Y HN 0.064 nan 8.280 nan 0.000 0.509 220 A N -0.696 122.257 122.820 0.221 0.000 1.902 220 A HA -0.177 4.150 4.320 0.011 0.000 0.217 220 A C 2.209 179.847 177.584 0.091 0.000 1.181 220 A CA 2.291 54.433 52.037 0.174 0.000 0.623 220 A CB -1.324 17.836 19.000 0.267 0.000 0.818 220 A HN 0.517 nan 8.150 nan 0.000 0.443 221 T N -0.316 114.289 114.554 0.086 0.000 2.777 221 T HA -0.113 4.244 4.350 0.011 0.000 0.266 221 T C 1.128 175.836 174.700 0.012 0.000 1.040 221 T CA 1.250 63.391 62.100 0.068 0.000 1.141 221 T CB -0.443 68.464 68.868 0.065 0.000 0.868 221 T HN 0.662 nan 8.240 nan 0.000 0.444 222 N N 1.077 119.753 118.700 -0.040 0.000 2.708 222 N HA -0.261 4.486 4.740 0.011 0.000 0.251 222 N C -0.344 175.139 175.510 -0.044 0.000 1.017 222 N CA 0.556 53.557 53.050 -0.081 0.000 0.742 222 N CB -1.259 37.140 38.487 -0.147 0.000 0.943 222 N HN 0.482 nan 8.380 nan 0.000 0.539 223 R N -2.570 117.918 120.500 -0.021 0.000 3.525 223 R HA -0.209 4.138 4.340 0.011 0.000 0.276 223 R C 1.312 177.599 176.300 -0.020 0.000 1.116 223 R CA 1.029 57.118 56.100 -0.018 0.000 0.745 223 R CB -1.943 28.342 30.300 -0.024 0.000 1.185 223 R HN 0.905 nan 8.270 nan 0.000 0.454 224 G N -0.033 108.764 108.800 -0.006 0.000 2.313 224 G HA2 -0.356 3.611 3.960 0.011 0.000 0.215 224 G HA3 -0.356 3.611 3.960 0.011 0.000 0.215 224 G C 0.009 174.901 174.900 -0.014 0.000 1.023 224 G CA 0.125 45.222 45.100 -0.006 0.000 0.626 224 G HN 0.501 nan 8.290 nan 0.000 0.503 225 N N 1.413 120.091 118.700 -0.036 0.000 3.188 225 N HA 0.420 5.167 4.740 0.011 0.000 0.279 225 N C 0.241 175.728 175.510 -0.039 0.000 1.213 225 N CA -0.686 52.327 53.050 -0.063 0.000 1.138 225 N CB -0.154 38.292 38.487 -0.069 0.000 1.417 225 N HN 0.181 nan 8.380 nan 0.000 0.526 226 L N 2.131 123.359 121.223 0.009 0.000 2.529 226 L HA 0.020 4.366 4.340 0.011 0.000 0.287 226 L C 0.683 177.666 176.870 0.187 0.000 1.241 226 L CA 1.085 55.999 54.840 0.124 0.000 0.857 226 L CB 0.176 42.395 42.059 0.267 0.000 1.113 226 L HN 0.384 nan 8.230 nan 0.000 0.504 227 R N 1.271 121.885 120.500 0.190 0.000 2.532 227 R HA 0.424 4.770 4.340 0.011 0.000 0.297 227 R C -0.581 175.872 176.300 0.255 0.000 0.984 227 R CA -0.644 55.585 56.100 0.216 0.000 0.884 227 R CB 1.654 31.964 30.300 0.018 0.000 1.182 227 R HN 0.606 nan 8.270 nan 0.000 0.442 228 S N 1.450 117.302 115.700 0.253 0.000 2.563 228 S HA 0.441 4.917 4.470 0.011 0.000 0.284 228 S C -0.111 174.554 174.600 0.109 0.000 1.331 228 S CA -0.056 58.202 58.200 0.096 0.000 1.047 228 S CB 1.119 64.335 63.200 0.026 0.000 0.859 228 S HN 0.729 nan 8.310 nan 0.000 0.514 229 A N 2.027 124.870 122.820 0.038 0.000 2.597 229 A HA 0.762 5.089 4.320 0.011 0.000 0.292 229 A C -1.422 176.190 177.584 0.045 0.000 1.057 229 A CA -0.634 51.398 52.037 -0.008 0.000 0.674 229 A CB 1.043 20.041 19.000 -0.003 0.000 1.278 229 A HN 0.779 nan 8.150 nan 0.000 0.416 230 I N 0.555 121.158 120.570 0.054 0.000 2.692 230 I HA 0.614 4.791 4.170 0.011 0.000 0.293 230 I C -1.107 175.103 176.117 0.154 0.000 1.200 230 I CA -0.139 61.288 61.300 0.212 0.000 1.036 230 I CB 2.405 40.495 38.000 0.149 0.000 1.258 230 I HN 0.646 nan 8.210 nan 0.000 0.421 231 T N 6.215 120.884 114.554 0.193 0.000 2.779 231 T HA 0.503 4.860 4.350 0.011 0.000 0.280 231 T C -0.731 173.764 174.700 -0.342 0.000 0.987 231 T CA -0.376 61.677 62.100 -0.079 0.000 0.966 231 T CB 1.591 70.429 68.868 -0.051 0.000 0.933 231 T HN 0.261 nan 8.240 nan 0.000 0.442 232 V N 4.702 124.299 119.914 -0.528 0.000 2.384 232 V HA 0.531 4.658 4.120 0.011 0.000 0.287 232 V C -0.566 175.113 176.094 -0.691 0.000 1.020 232 V CA -0.876 61.100 62.300 -0.540 0.000 0.850 232 V CB 0.518 31.993 31.823 -0.580 0.000 0.987 232 V HN 0.719 nan 8.190 nan 0.000 0.436 233 F N 4.512 124.345 119.950 -0.194 0.000 2.411 233 F HA 0.555 5.090 4.527 0.013 0.000 0.324 233 F C -1.937 173.742 175.800 -0.202 0.000 1.086 233 F CA -2.601 55.210 58.000 -0.314 0.000 1.028 233 F CB 0.494 39.270 39.000 -0.373 0.000 1.284 233 F HN 0.290 nan 8.300 nan 0.000 0.501 234 P HA -0.042 nan 4.420 nan 0.000 0.261 234 P C -0.849 176.427 177.300 -0.040 0.000 1.173 234 P CA 0.012 63.015 63.100 -0.162 0.000 0.760 234 P CB 0.194 31.735 31.700 -0.264 0.000 0.783 235 Q N 3.985 123.676 119.800 -0.182 0.000 2.492 235 Q HA 0.132 4.479 4.340 0.011 0.000 0.238 235 Q C -0.294 175.593 176.000 -0.188 0.000 1.045 235 Q CA -0.320 55.211 55.803 -0.452 0.000 0.934 235 Q CB 0.564 28.769 28.738 -0.890 0.000 1.276 235 Q HN 0.354 nan 8.270 nan 0.000 0.521 236 R N 0.396 120.784 120.500 -0.187 0.000 2.421 236 R HA 0.285 4.632 4.340 0.011 0.000 0.305 236 R C -0.427 175.835 176.300 -0.064 0.000 1.039 236 R CA 0.218 56.275 56.100 -0.071 0.000 1.003 236 R CB 0.313 30.572 30.300 -0.069 0.000 0.959 236 R HN 0.634 nan 8.270 nan 0.000 0.427 237 A N 5.417 128.233 122.820 -0.006 0.000 2.306 237 A HA 0.503 4.829 4.320 0.011 0.000 0.330 237 A C -2.202 175.389 177.584 0.012 0.000 1.146 237 A CA -1.987 50.054 52.037 0.007 0.000 0.827 237 A CB 0.554 19.577 19.000 0.038 0.000 1.178 237 A HN 0.424 nan 8.150 nan 0.000 0.490 238 P HA 0.230 nan 4.420 nan 0.000 0.260 238 P C 1.117 178.429 177.300 0.019 0.000 1.185 238 P CA 1.985 65.094 63.100 0.016 0.000 0.763 238 P CB 0.480 32.192 31.700 0.020 0.000 0.776 239 G N 3.110 111.920 108.800 0.016 0.000 2.480 239 G HA2 -0.360 3.606 3.960 0.011 0.000 0.246 239 G HA3 -0.360 3.606 3.960 0.011 0.000 0.246 239 G C 0.571 175.483 174.900 0.020 0.000 1.073 239 G CA 0.268 45.378 45.100 0.017 0.000 0.643 239 G HN 0.723 nan 8.290 nan 0.000 0.525 240 R N 1.740 122.255 120.500 0.024 0.000 2.491 240 R HA 0.476 4.823 4.340 0.011 0.000 0.283 240 R C 1.121 177.436 176.300 0.026 0.000 1.072 240 R CA 0.274 56.390 56.100 0.027 0.000 1.048 240 R CB 0.065 30.388 30.300 0.040 0.000 0.983 240 R HN 0.465 nan 8.270 nan 0.000 0.450 241 G N 3.286 112.095 108.800 0.014 0.000 2.432 241 G HA2 -0.027 3.940 3.960 0.011 0.000 0.239 241 G HA3 -0.027 3.940 3.960 0.011 0.000 0.239 241 G C -0.583 174.327 174.900 0.017 0.000 1.291 241 G CA -0.537 44.569 45.100 0.011 0.000 0.863 241 G HN 0.707 nan 8.290 nan 0.000 0.560 242 D N 0.146 120.572 120.400 0.043 0.000 2.360 242 D HA 0.221 4.867 4.640 0.011 0.000 0.242 242 D C -0.040 176.317 176.300 0.096 0.000 1.184 242 D CA 0.307 54.368 54.000 0.101 0.000 0.930 242 D CB 0.610 41.465 40.800 0.091 0.000 1.161 242 D HN 0.138 nan 8.370 nan 0.000 0.447 243 F N 0.768 120.745 119.950 0.046 0.000 2.394 243 F HA 0.378 4.912 4.527 0.012 0.000 0.340 243 F C 0.916 176.741 175.800 0.042 0.000 1.105 243 F CA -0.052 57.962 58.000 0.023 0.000 1.124 243 F CB 0.831 39.834 39.000 0.005 0.000 1.145 243 F HN -0.169 nan 8.300 nan 0.000 0.505 244 R N 3.368 123.991 120.500 0.204 0.000 2.707 244 R HA 0.540 4.887 4.340 0.011 0.000 0.272 244 R C -1.479 174.965 176.300 0.238 0.000 1.011 244 R CA -0.864 55.364 56.100 0.212 0.000 0.893 244 R CB 2.169 32.606 30.300 0.228 0.000 1.233 244 R HN 0.619 nan 8.270 nan 0.000 0.464 245 I N 1.575 122.275 120.570 0.217 0.000 2.389 245 I HA 0.206 4.383 4.170 0.011 0.000 0.288 245 I C 0.385 176.700 176.117 0.330 0.000 0.999 245 I CA -0.488 60.939 61.300 0.212 0.000 1.129 245 I CB 1.540 39.596 38.000 0.093 0.000 1.288 245 I HN 0.527 nan 8.210 nan 0.000 0.444 246 W N 3.291 124.627 121.300 0.060 0.000 2.436 246 W HA -0.048 4.618 4.660 0.011 0.000 0.284 246 W C 0.967 177.581 176.519 0.158 0.000 1.225 246 W CA 0.070 57.509 57.345 0.157 0.000 1.271 246 W CB -0.770 28.802 29.460 0.186 0.000 1.114 246 W HN 0.412 nan 8.180 nan 0.000 0.559 247 N N 0.040 118.907 118.700 0.278 0.000 2.453 247 N HA 0.015 4.761 4.740 0.011 0.000 0.253 247 N C 1.291 176.861 175.510 0.099 0.000 1.252 247 N CA 0.881 54.022 53.050 0.153 0.000 0.917 247 N CB 0.516 39.034 38.487 0.051 0.000 1.117 247 N HN -0.101 nan 8.380 nan 0.000 0.442 248 S N -0.112 115.635 115.700 0.078 0.000 2.446 248 S HA 0.004 4.480 4.470 0.011 0.000 0.225 248 S C 0.328 174.924 174.600 -0.007 0.000 1.016 248 S CA 0.540 58.769 58.200 0.048 0.000 0.943 248 S CB 0.063 63.310 63.200 0.078 0.000 0.786 248 S HN 0.636 nan 8.310 nan 0.000 0.508 249 Q N -0.670 119.114 119.800 -0.025 0.000 2.456 249 Q HA 0.504 4.850 4.340 0.011 0.000 0.283 249 Q C 0.116 176.044 176.000 -0.119 0.000 1.084 249 Q CA -0.553 55.199 55.803 -0.085 0.000 0.801 249 Q CB 1.983 30.699 28.738 -0.037 0.000 1.434 249 Q HN 0.125 nan 8.270 nan 0.000 0.419 250 L N 0.073 121.202 121.223 -0.157 0.000 2.201 250 L HA 0.033 4.380 4.340 0.011 0.000 0.212 250 L C 0.368 177.116 176.870 -0.204 0.000 1.105 250 L CA 0.785 55.532 54.840 -0.155 0.000 0.775 250 L CB 0.177 42.131 42.059 -0.174 0.000 0.913 250 L HN 0.235 nan 8.230 nan 0.000 0.440 251 V N 0.970 120.700 119.914 -0.307 0.000 2.380 251 V HA 0.427 4.554 4.120 0.011 0.000 0.286 251 V C -0.244 175.315 176.094 -0.892 0.000 1.015 251 V CA -0.551 61.413 62.300 -0.561 0.000 0.834 251 V CB 1.540 32.991 31.823 -0.619 0.000 1.009 251 V HN 0.196 nan 8.190 nan 0.000 0.428 252 R N 2.709 122.805 120.500 -0.673 0.000 2.698 252 R HA 0.533 4.880 4.340 0.011 0.000 0.275 252 R C -1.725 174.344 176.300 -0.385 0.000 1.001 252 R CA -0.898 54.880 56.100 -0.537 0.000 0.896 252 R CB 2.739 32.933 30.300 -0.178 0.000 1.218 252 R HN 0.514 nan 8.270 nan 0.000 0.462 253 Y N 0.594 120.849 120.300 -0.076 0.000 2.309 253 Y HA 0.340 4.897 4.550 0.011 0.000 0.327 253 Y C 0.938 176.797 175.900 -0.069 0.000 1.172 253 Y CA -0.509 57.574 58.100 -0.030 0.000 1.280 253 Y CB 0.911 39.418 38.460 0.079 0.000 1.234 253 Y HN 0.642 nan 8.280 nan 0.000 0.512 254 A N 1.674 124.528 122.820 0.056 0.000 2.425 254 A HA 0.559 4.885 4.320 0.011 0.000 0.242 254 A C 0.593 177.941 177.584 -0.394 0.000 1.077 254 A CA 0.225 52.146 52.037 -0.193 0.000 0.781 254 A CB -0.213 18.641 19.000 -0.243 0.000 1.020 254 A HN 0.935 nan 8.150 nan 0.000 0.494 255 G N 0.314 108.875 108.800 -0.400 0.000 2.605 255 G HA2 0.542 4.509 3.960 0.011 0.000 0.304 255 G HA3 0.542 4.509 3.960 0.011 0.000 0.304 255 G C -1.025 173.701 174.900 -0.290 0.000 1.333 255 G CA -0.261 44.648 45.100 -0.317 0.000 0.973 255 G HN 0.569 nan 8.290 nan 0.000 0.507 256 Y N 1.831 122.142 120.300 0.019 0.000 2.353 256 Y HA 0.430 4.987 4.550 0.011 0.000 0.340 256 Y C 0.855 176.751 175.900 -0.006 0.000 0.972 256 Y CA -1.176 56.933 58.100 0.014 0.000 1.157 256 Y CB 1.606 40.068 38.460 0.005 0.000 1.157 256 Y HN 0.398 nan 8.280 nan 0.000 0.495 257 R N 3.224 123.814 120.500 0.150 0.000 2.370 257 R HA 0.111 4.458 4.340 0.011 0.000 0.309 257 R C -0.361 175.977 176.300 0.063 0.000 1.059 257 R CA -0.115 56.031 56.100 0.077 0.000 0.981 257 R CB 0.231 30.566 30.300 0.058 0.000 0.972 257 R HN 0.545 nan 8.270 nan 0.000 0.437 258 Q N 2.567 122.392 119.800 0.041 0.000 2.256 258 Q HA 0.068 4.415 4.340 0.011 0.000 0.232 258 Q C 0.695 176.702 176.000 0.012 0.000 0.965 258 Q CA -0.337 55.479 55.803 0.023 0.000 0.908 258 Q CB 1.035 29.783 28.738 0.016 0.000 1.209 258 Q HN 0.572 nan 8.270 nan 0.000 0.489 259 Q N 0.566 120.367 119.800 0.002 0.000 2.119 259 Q HA -0.183 4.164 4.340 0.011 0.000 0.201 259 Q C 1.102 177.102 176.000 0.001 0.000 0.972 259 Q CA 1.857 57.659 55.803 -0.001 0.000 0.847 259 Q CB -0.261 28.472 28.738 -0.007 0.000 0.903 259 Q HN 0.728 nan 8.270 nan 0.000 0.433 260 D N -0.733 119.668 120.400 0.000 0.000 2.310 260 D HA -0.008 4.639 4.640 0.011 0.000 0.212 260 D C 1.239 177.541 176.300 0.004 0.000 0.965 260 D CA 1.144 55.145 54.000 0.001 0.000 0.879 260 D CB -0.157 40.643 40.800 -0.001 0.000 0.921 260 D HN 0.349 nan 8.370 nan 0.000 0.510 261 G N -0.585 108.219 108.800 0.006 0.000 2.231 261 G HA2 -0.246 3.720 3.960 0.011 0.000 0.206 261 G HA3 -0.246 3.720 3.960 0.011 0.000 0.206 261 G C 0.514 175.419 174.900 0.009 0.000 0.996 261 G CA 0.219 45.324 45.100 0.009 0.000 0.645 261 G HN 0.816 nan 8.290 nan 0.000 0.498 262 S N -0.640 115.064 115.700 0.006 0.000 2.626 262 S HA 0.716 5.193 4.470 0.011 0.000 0.257 262 S C 0.147 174.748 174.600 0.001 0.000 1.288 262 S CA 0.092 58.293 58.200 0.001 0.000 0.980 262 S CB 2.141 65.340 63.200 -0.002 0.000 0.975 262 S HN 1.111 nan 8.310 nan 0.000 0.577 263 V N 0.902 120.806 119.914 -0.017 0.000 2.604 263 V HA 0.560 4.686 4.120 0.011 0.000 0.305 263 V C -0.039 176.022 176.094 -0.055 0.000 1.043 263 V CA -0.831 61.452 62.300 -0.029 0.000 0.888 263 V CB 1.588 33.376 31.823 -0.058 0.000 0.995 263 V HN 0.926 nan 8.190 nan 0.000 0.429 264 R N 2.514 123.006 120.500 -0.013 0.000 2.295 264 R HA 0.685 5.032 4.340 0.011 0.000 0.324 264 R C 0.460 176.693 176.300 -0.110 0.000 0.968 264 R CA 0.883 56.974 56.100 -0.015 0.000 0.837 264 R CB 1.075 31.444 30.300 0.115 0.000 1.133 264 R HN 1.201 nan 8.270 nan 0.000 0.450 265 G N 2.833 111.479 108.800 -0.257 0.000 2.418 265 G HA2 -0.230 3.737 3.960 0.011 0.000 0.206 265 G HA3 -0.230 3.737 3.960 0.011 0.000 0.206 265 G C -1.440 173.098 174.900 -0.603 0.000 1.202 265 G CA -0.176 44.705 45.100 -0.367 0.000 1.061 265 G HN 0.611 nan 8.290 nan 0.000 0.563 266 D N 1.473 121.668 120.400 -0.342 0.000 2.412 266 D HA 0.578 5.225 4.640 0.011 0.000 0.224 266 D C -0.990 175.226 176.300 -0.140 0.000 1.093 266 D CA -2.030 51.809 54.000 -0.268 0.000 0.850 266 D CB 1.456 42.431 40.800 0.292 0.000 1.046 266 D HN -0.011 nan 8.370 nan 0.000 0.507 267 P HA -0.146 nan 4.420 nan 0.000 0.218 267 P C 0.981 178.288 177.300 0.012 0.000 1.146 267 P CA 1.196 64.257 63.100 -0.066 0.000 0.813 267 P CB 0.257 31.923 31.700 -0.056 0.000 0.778 268 A N -0.496 122.353 122.820 0.048 0.000 2.019 268 A HA -0.154 4.173 4.320 0.011 0.000 0.219 268 A C 1.700 179.342 177.584 0.096 0.000 1.164 268 A CA 1.458 53.552 52.037 0.094 0.000 0.644 268 A CB -0.931 18.145 19.000 0.126 0.000 0.805 268 A HN 0.178 nan 8.150 nan 0.000 0.449 269 N N -0.294 118.450 118.700 0.075 0.000 2.251 269 N HA 0.118 4.864 4.740 0.011 0.000 0.217 269 N C 1.129 176.661 175.510 0.036 0.000 1.124 269 N CA 0.190 53.279 53.050 0.066 0.000 0.843 269 N CB 0.557 39.078 38.487 0.057 0.000 1.024 269 N HN 0.204 nan 8.380 nan 0.000 0.501 270 V N 1.257 121.188 119.914 0.029 0.000 2.324 270 V HA -0.266 3.861 4.120 0.011 0.000 0.250 270 V C 2.477 178.596 176.094 0.042 0.000 1.060 270 V CA 1.933 64.248 62.300 0.025 0.000 1.042 270 V CB -0.260 31.580 31.823 0.029 0.000 0.650 270 V HN 0.398 nan 8.190 nan 0.000 0.450 271 E N -0.369 119.866 120.200 0.058 0.000 2.072 271 E HA -0.241 4.115 4.350 0.011 0.000 0.191 271 E C 2.076 178.666 176.600 -0.018 0.000 0.985 271 E CA 1.535 57.956 56.400 0.035 0.000 0.801 271 E CB -0.175 29.590 29.700 0.109 0.000 0.750 271 E HN 0.514 nan 8.360 nan 0.000 0.452 272 I N 0.682 121.277 120.570 0.042 0.000 2.676 272 I HA -0.157 4.020 4.170 0.011 0.000 0.259 272 I C 1.834 177.968 176.117 0.028 0.000 1.194 272 I CA 1.306 62.627 61.300 0.035 0.000 1.473 272 I CB -0.150 37.914 38.000 0.106 0.000 1.096 272 I HN 0.094 nan 8.210 nan 0.000 0.443 273 T N 0.155 114.738 114.554 0.047 0.000 2.770 273 T HA -0.102 4.255 4.350 0.011 0.000 0.263 273 T C 1.703 176.508 174.700 0.176 0.000 1.039 273 T CA 1.483 63.654 62.100 0.119 0.000 1.142 273 T CB -0.215 68.717 68.868 0.108 0.000 0.868 273 T HN 0.430 nan 8.240 nan 0.000 0.435 274 E N 1.114 121.377 120.200 0.104 0.000 2.085 274 E HA -0.067 4.290 4.350 0.011 0.000 0.194 274 E C 2.217 178.851 176.600 0.056 0.000 0.994 274 E CA 0.858 57.306 56.400 0.081 0.000 0.801 274 E CB -0.369 29.350 29.700 0.031 0.000 0.743 274 E HN 0.397 nan 8.360 nan 0.000 0.453 275 L N 0.450 121.680 121.223 0.011 0.000 2.083 275 L HA -0.221 4.125 4.340 0.011 0.000 0.209 275 L C 2.628 179.611 176.870 0.189 0.000 1.083 275 L CA 0.760 55.630 54.840 0.050 0.000 0.752 275 L CB -0.413 41.615 42.059 -0.053 0.000 0.899 275 L HN 0.316 nan 8.230 nan 0.000 0.433 276 C N -0.089 119.300 119.300 0.148 0.000 2.429 276 C HA -0.156 4.310 4.460 0.011 0.000 0.277 276 C C 2.735 177.892 174.990 0.279 0.000 1.262 276 C CA 0.463 59.586 59.018 0.175 0.000 1.733 276 C CB -0.608 27.188 27.740 0.093 0.000 2.010 276 C HN 0.421 nan 8.230 nan 0.000 0.483 277 I N 0.576 121.318 120.570 0.288 0.000 2.208 277 I HA -0.295 3.882 4.170 0.011 0.000 0.245 277 I C 2.667 178.827 176.117 0.072 0.000 1.097 277 I CA 1.666 63.084 61.300 0.196 0.000 1.363 277 I CB -0.638 37.445 38.000 0.139 0.000 1.051 277 I HN 0.506 nan 8.210 nan 0.000 0.413 278 Q N -0.340 119.469 119.800 0.015 0.000 2.170 278 Q HA -0.194 4.153 4.340 0.011 0.000 0.203 278 Q C 1.772 177.656 176.000 -0.193 0.000 0.976 278 Q CA 1.075 56.810 55.803 -0.112 0.000 0.858 278 Q CB -0.156 28.466 28.738 -0.193 0.000 0.907 278 Q HN 0.611 nan 8.270 nan 0.000 0.433 279 H N -1.458 117.591 119.070 -0.035 0.000 2.547 279 H HA 0.112 4.675 4.556 0.011 0.000 0.266 279 H C 1.100 176.395 175.328 -0.055 0.000 0.988 279 H CA 1.055 57.057 56.048 -0.077 0.000 1.147 279 H CB 0.858 30.533 29.762 -0.145 0.000 1.365 279 H HN 0.510 nan 8.280 nan 0.000 0.589 280 G N 0.138 108.977 108.800 0.065 0.000 2.205 280 G HA2 -0.211 3.756 3.960 0.011 0.000 0.180 280 G HA3 -0.211 3.756 3.960 0.011 0.000 0.180 280 G C -0.162 174.802 174.900 0.106 0.000 1.004 280 G CA -0.146 44.981 45.100 0.044 0.000 0.670 280 G HN 0.302 nan 8.290 nan 0.000 0.496 281 W N 2.435 123.715 121.300 -0.033 0.000 2.170 281 W HA 0.636 5.303 4.660 0.012 0.000 0.336 281 W C 0.130 176.640 176.519 -0.015 0.000 1.283 281 W CA 0.512 57.843 57.345 -0.024 0.000 1.224 281 W CB 0.986 30.446 29.460 0.000 0.000 1.132 281 W HN -0.004 nan 8.180 nan 0.000 0.571 282 T N 8.935 123.066 114.554 -0.704 0.000 3.016 282 T HA 0.193 4.549 4.350 0.011 0.000 0.335 282 T C -2.172 171.688 174.700 -1.400 0.000 1.176 282 T CA -0.995 60.665 62.100 -0.733 0.000 0.987 282 T CB 0.194 68.833 68.868 -0.383 0.000 1.073 282 T HN 0.212 nan 8.240 nan 0.000 0.547 283 P HA 0.229 nan 4.420 nan 0.000 0.269 283 P C 0.484 177.338 177.300 -0.742 0.000 1.209 283 P CA -0.089 62.128 63.100 -1.473 0.000 0.776 283 P CB 0.985 32.273 31.700 -0.688 0.000 0.876 284 G N 1.345 109.909 108.800 -0.393 0.000 2.630 284 G HA2 0.301 4.268 3.960 0.011 0.000 0.223 284 G HA3 0.301 4.268 3.960 0.011 0.000 0.223 284 G C 0.059 174.713 174.900 -0.410 0.000 1.434 284 G CA -0.629 44.355 45.100 -0.194 0.000 1.057 284 G HN 0.785 nan 8.290 nan 0.000 0.570 285 N N -1.483 117.122 118.700 -0.158 0.000 2.423 285 N HA 0.233 4.980 4.740 0.011 0.000 0.262 285 N C 0.284 175.845 175.510 0.085 0.000 1.467 285 N CA -0.400 52.521 53.050 -0.216 0.000 0.847 285 N CB 0.600 38.937 38.487 -0.249 0.000 1.394 285 N HN 0.675 nan 8.380 nan 0.000 0.495 286 G N 0.628 109.564 108.800 0.227 0.000 2.613 286 G HA2 0.309 4.276 3.960 0.011 0.000 0.303 286 G HA3 0.309 4.276 3.960 0.011 0.000 0.303 286 G C 0.542 175.513 174.900 0.118 0.000 1.312 286 G CA -0.683 44.514 45.100 0.161 0.000 1.036 286 G HN 0.135 nan 8.290 nan 0.000 0.513 287 R N -1.301 119.172 120.500 -0.045 0.000 2.200 287 R HA 0.106 4.453 4.340 0.011 0.000 0.208 287 R C -0.152 175.692 176.300 -0.760 0.000 1.033 287 R CA 0.752 56.613 56.100 -0.398 0.000 1.000 287 R CB 0.081 30.031 30.300 -0.584 0.000 0.906 287 R HN 0.379 nan 8.270 nan 0.000 0.462 288 F N 1.112 120.960 119.950 -0.170 0.000 2.523 288 F HA 0.272 4.805 4.527 0.011 0.000 0.322 288 F C -0.739 174.952 175.800 -0.183 0.000 1.361 288 F CA -1.141 56.476 58.000 -0.637 0.000 1.151 288 F CB 0.670 39.086 39.000 -0.974 0.000 1.391 288 F HN -0.291 nan 8.300 nan 0.000 0.566 289 D N 1.814 122.344 120.400 0.216 0.000 2.347 289 D HA 0.193 4.840 4.640 0.011 0.000 0.235 289 D C 0.167 176.696 176.300 0.381 0.000 1.149 289 D CA -0.035 54.174 54.000 0.349 0.000 0.850 289 D CB 2.295 43.372 40.800 0.461 0.000 1.061 289 D HN -0.001 nan 8.370 nan 0.000 0.487 290 V N 3.848 123.957 119.914 0.324 0.000 2.509 290 V HA -0.060 4.066 4.120 0.011 0.000 0.297 290 V C 1.092 177.165 176.094 -0.034 0.000 1.014 290 V CA -0.005 62.361 62.300 0.110 0.000 1.127 290 V CB -0.097 31.752 31.823 0.044 0.000 0.925 290 V HN 0.343 nan 8.190 nan 0.000 0.480 291 L N 8.322 129.438 121.223 -0.179 0.000 2.464 291 L HA 0.348 4.695 4.340 0.011 0.000 0.264 291 L C -1.675 174.930 176.870 -0.440 0.000 1.199 291 L CA -1.296 53.296 54.840 -0.414 0.000 0.818 291 L CB 0.644 42.509 42.059 -0.325 0.000 1.102 291 L HN 0.488 nan 8.230 nan 0.000 0.473 292 P HA 0.271 nan 4.420 nan 0.000 0.282 292 P C -1.184 175.964 177.300 -0.254 0.000 1.259 292 P CA -0.558 62.270 63.100 -0.453 0.000 0.826 292 P CB 1.143 32.426 31.700 -0.695 0.000 1.064 293 L N 1.658 122.827 121.223 -0.091 0.000 2.312 293 L HA 0.371 4.718 4.340 0.011 0.000 0.281 293 L C 0.557 177.420 176.870 -0.013 0.000 1.070 293 L CA -0.699 54.136 54.840 -0.009 0.000 0.805 293 L CB 0.517 42.635 42.059 0.099 0.000 1.174 293 L HN 0.223 nan 8.230 nan 0.000 0.434 294 L N 5.373 126.570 121.223 -0.043 0.000 2.313 294 L HA 0.416 4.763 4.340 0.011 0.000 0.273 294 L C -0.653 176.121 176.870 -0.160 0.000 1.028 294 L CA -0.313 54.407 54.840 -0.200 0.000 0.871 294 L CB 0.794 42.649 42.059 -0.340 0.000 1.242 294 L HN 0.465 nan 8.230 nan 0.000 0.434 295 L N 3.827 125.019 121.223 -0.053 0.000 2.264 295 L HA 0.422 4.768 4.340 0.011 0.000 0.289 295 L C -0.007 176.813 176.870 -0.084 0.000 1.044 295 L CA -0.199 54.628 54.840 -0.022 0.000 0.807 295 L CB 1.409 43.462 42.059 -0.008 0.000 1.192 295 L HN 0.560 nan 8.230 nan 0.000 0.425 296 Q N 3.132 122.898 119.800 -0.057 0.000 2.333 296 Q HA 0.665 5.011 4.340 0.011 0.000 0.265 296 Q C -0.854 175.063 176.000 -0.138 0.000 0.989 296 Q CA -0.552 55.215 55.803 -0.061 0.000 0.842 296 Q CB 1.949 30.777 28.738 0.150 0.000 1.262 296 Q HN 0.784 nan 8.270 nan 0.000 0.451 297 A N 5.031 127.704 122.820 -0.244 0.000 2.252 297 A HA 0.653 4.980 4.320 0.011 0.000 0.305 297 A C -2.418 174.885 177.584 -0.469 0.000 1.097 297 A CA -1.713 49.985 52.037 -0.566 0.000 0.849 297 A CB 0.112 18.868 19.000 -0.406 0.000 1.142 297 A HN 0.665 nan 8.150 nan 0.000 0.499 298 P HA 0.058 nan 4.420 nan 0.000 0.261 298 P C -0.855 176.362 177.300 -0.140 0.000 1.183 298 P CA 0.779 63.709 63.100 -0.284 0.000 0.761 298 P CB 0.077 31.646 31.700 -0.218 0.000 0.785 299 D N 1.121 121.482 120.400 -0.065 0.000 2.689 299 D HA -0.191 4.455 4.640 0.011 0.000 0.237 299 D C -0.198 176.087 176.300 -0.025 0.000 1.148 299 D CA 1.375 55.360 54.000 -0.024 0.000 0.656 299 D CB -0.728 40.062 40.800 -0.015 0.000 1.050 299 D HN 0.570 nan 8.370 nan 0.000 0.426 300 E N -1.212 118.971 120.200 -0.028 0.000 2.412 300 E HA 0.612 4.968 4.350 0.011 0.000 0.279 300 E C -0.605 175.986 176.600 -0.016 0.000 0.984 300 E CA -0.844 55.539 56.400 -0.029 0.000 0.788 300 E CB 1.616 31.279 29.700 -0.061 0.000 1.277 300 E HN 0.130 nan 8.360 nan 0.000 0.455 301 A N 2.540 125.347 122.820 -0.022 0.000 2.425 301 A HA 0.369 4.696 4.320 0.011 0.000 0.249 301 A C -2.121 175.365 177.584 -0.163 0.000 1.084 301 A CA -0.961 51.052 52.037 -0.039 0.000 0.781 301 A CB -0.319 18.677 19.000 -0.005 0.000 1.019 301 A HN 0.280 nan 8.150 nan 0.000 0.490 302 P HA 0.118 nan 4.420 nan 0.000 0.267 302 P C -0.596 176.441 177.300 -0.437 0.000 1.205 302 P CA 0.268 63.034 63.100 -0.556 0.000 0.765 302 P CB 0.628 31.547 31.700 -1.301 0.000 0.828 303 E N 2.058 122.097 120.200 -0.268 0.000 2.248 303 E HA 0.433 4.790 4.350 0.011 0.000 0.272 303 E C -0.328 176.042 176.600 -0.383 0.000 1.008 303 E CA -1.072 55.144 56.400 -0.306 0.000 0.856 303 E CB 1.502 31.047 29.700 -0.258 0.000 1.120 303 E HN 0.429 nan 8.360 nan 0.000 0.397 304 L N 2.033 122.927 121.223 -0.548 0.000 2.322 304 L HA 0.553 4.899 4.340 0.011 0.000 0.279 304 L C -1.555 174.840 176.870 -0.792 0.000 1.036 304 L CA -0.524 54.045 54.840 -0.451 0.000 0.807 304 L CB 0.501 42.397 42.059 -0.272 0.000 1.226 304 L HN 0.442 nan 8.230 nan 0.000 0.433 305 F N 3.143 122.902 119.950 -0.318 0.000 2.591 305 F HA 0.527 5.061 4.527 0.012 0.000 0.309 305 F C -0.395 175.207 175.800 -0.331 0.000 1.098 305 F CA -0.750 56.945 58.000 -0.509 0.000 0.937 305 F CB 2.047 40.438 39.000 -1.015 0.000 1.250 305 F HN 0.030 nan 8.300 nan 0.000 0.447 306 V N 3.754 123.611 119.914 -0.096 0.000 2.532 306 V HA 0.397 4.523 4.120 0.011 0.000 0.295 306 V C -0.098 176.121 176.094 0.209 0.000 1.041 306 V CA -0.855 61.464 62.300 0.033 0.000 0.926 306 V CB 1.911 33.770 31.823 0.060 0.000 0.992 306 V HN 0.536 nan 8.190 nan 0.000 0.457 307 L N 6.274 127.620 121.223 0.206 0.000 2.281 307 L HA 0.339 4.685 4.340 0.011 0.000 0.285 307 L C -2.184 174.783 176.870 0.161 0.000 1.074 307 L CA -1.599 53.381 54.840 0.235 0.000 0.817 307 L CB 0.959 43.084 42.059 0.109 0.000 1.168 307 L HN 0.438 nan 8.230 nan 0.000 0.434 308 P HA -0.001 nan 4.420 nan 0.000 0.258 308 P C -1.991 175.356 177.300 0.078 0.000 1.172 308 P CA -0.721 62.447 63.100 0.114 0.000 0.762 308 P CB 0.227 31.985 31.700 0.096 0.000 0.764 309 P HA -0.242 nan 4.420 nan 0.000 0.218 309 P C 1.369 178.698 177.300 0.048 0.000 1.146 309 P CA 1.336 64.475 63.100 0.065 0.000 0.820 309 P CB -0.136 31.605 31.700 0.069 0.000 0.778 310 E N -0.212 120.013 120.200 0.042 0.000 2.204 310 E HA -0.121 4.235 4.350 0.011 0.000 0.194 310 E C 1.893 178.507 176.600 0.023 0.000 0.989 310 E CA 1.007 57.425 56.400 0.030 0.000 0.824 310 E CB -1.175 28.540 29.700 0.026 0.000 0.756 310 E HN 0.298 nan 8.360 nan 0.000 0.477 311 L N 1.187 122.423 121.223 0.021 0.000 2.072 311 L HA -0.012 4.335 4.340 0.011 0.000 0.205 311 L C 1.168 178.048 176.870 0.017 0.000 1.079 311 L CA 0.552 55.398 54.840 0.010 0.000 0.752 311 L CB -0.258 41.795 42.059 -0.010 0.000 0.906 311 L HN -0.073 nan 8.230 nan 0.000 0.436 312 V N 2.819 122.745 119.914 0.020 0.000 2.381 312 V HA 0.013 4.139 4.120 0.011 0.000 0.257 312 V C 0.220 176.340 176.094 0.043 0.000 1.057 312 V CA -0.274 62.040 62.300 0.023 0.000 1.013 312 V CB 0.375 32.202 31.823 0.008 0.000 1.069 312 V HN 0.088 nan 8.190 nan 0.000 0.484 313 L N 6.362 127.618 121.223 0.055 0.000 2.331 313 L HA 0.461 4.808 4.340 0.011 0.000 0.278 313 L C 0.175 177.086 176.870 0.067 0.000 1.106 313 L CA 0.644 55.513 54.840 0.047 0.000 0.824 313 L CB 0.538 42.621 42.059 0.040 0.000 1.142 313 L HN 0.687 nan 8.230 nan 0.000 0.443 314 E N 3.452 123.668 120.200 0.027 0.000 2.359 314 E HA 0.641 4.997 4.350 0.011 0.000 0.266 314 E C -1.517 175.029 176.600 -0.090 0.000 0.920 314 E CA -1.065 55.345 56.400 0.018 0.000 0.788 314 E CB 2.495 32.228 29.700 0.056 0.000 1.279 314 E HN 0.364 nan 8.360 nan 0.000 0.438 315 V N 2.217 122.044 119.914 -0.146 0.000 2.483 315 V HA 0.325 4.451 4.120 0.011 0.000 0.297 315 V C -2.478 173.539 176.094 -0.127 0.000 1.027 315 V CA -1.972 60.181 62.300 -0.246 0.000 0.855 315 V CB 1.546 32.985 31.823 -0.641 0.000 0.995 315 V HN 0.522 nan 8.190 nan 0.000 0.424 316 P HA 0.367 nan 4.420 nan 0.000 0.275 316 P C -0.860 176.445 177.300 0.008 0.000 1.228 316 P CA -0.251 62.821 63.100 -0.047 0.000 0.786 316 P CB 0.679 32.361 31.700 -0.031 0.000 0.927 317 L N 2.986 124.254 121.223 0.076 0.000 2.265 317 L HA 0.433 4.780 4.340 0.011 0.000 0.289 317 L C 0.876 177.908 176.870 0.270 0.000 1.033 317 L CA -0.313 54.635 54.840 0.181 0.000 0.814 317 L CB 0.667 42.896 42.059 0.284 0.000 1.203 317 L HN 0.476 nan 8.230 nan 0.000 0.423 318 E N 2.107 122.417 120.200 0.182 0.000 2.378 318 E HA 0.470 4.826 4.350 0.011 0.000 0.265 318 E C -1.208 175.377 176.600 -0.026 0.000 0.932 318 E CA -0.937 55.569 56.400 0.177 0.000 0.795 318 E CB 2.400 32.190 29.700 0.148 0.000 1.296 318 E HN 0.429 nan 8.360 nan 0.000 0.438 319 H N 1.005 119.906 119.070 -0.281 0.000 2.529 319 H HA 0.237 4.800 4.556 0.011 0.000 0.348 319 H C -1.863 173.149 175.328 -0.527 0.000 1.152 319 H CA -2.399 53.330 56.048 -0.531 0.000 1.202 319 H CB 2.059 31.397 29.762 -0.706 0.000 1.562 319 H HN 0.404 nan 8.280 nan 0.000 0.515 320 P HA -0.123 nan 4.420 nan 0.000 0.217 320 P C 0.934 178.070 177.300 -0.274 0.000 1.150 320 P CA 1.934 64.529 63.100 -0.843 0.000 0.832 320 P CB 0.378 31.545 31.700 -0.888 0.000 0.787 321 T N -5.006 109.569 114.554 0.035 0.000 2.986 321 T HA 0.236 4.593 4.350 0.011 0.000 0.264 321 T C 0.688 175.326 174.700 -0.103 0.000 0.964 321 T CA -0.228 61.870 62.100 -0.003 0.000 0.895 321 T CB -0.496 68.376 68.868 0.007 0.000 1.163 321 T HN -0.067 nan 8.240 nan 0.000 0.517 322 L N 2.584 123.657 121.223 -0.250 0.000 2.288 322 L HA 0.444 4.790 4.340 0.011 0.000 0.283 322 L C 1.157 177.598 176.870 -0.715 0.000 1.072 322 L CA -0.447 53.924 54.840 -0.781 0.000 0.862 322 L CB 0.806 41.996 42.059 -1.448 0.000 1.245 322 L HN 0.223 nan 8.230 nan 0.000 0.432 323 E N 3.147 123.089 120.200 -0.431 0.000 2.209 323 E HA -0.194 4.163 4.350 0.011 0.000 0.196 323 E C 1.437 177.976 176.600 -0.102 0.000 0.993 323 E CA 1.409 57.695 56.400 -0.189 0.000 0.819 323 E CB 0.072 29.746 29.700 -0.044 0.000 0.745 323 E HN 0.789 nan 8.360 nan 0.000 0.477 324 W N -0.320 121.032 121.300 0.087 0.000 2.678 324 W HA 0.018 4.685 4.660 0.011 0.000 0.256 324 W C 1.503 178.081 176.519 0.098 0.000 1.280 324 W CA -0.279 57.109 57.345 0.070 0.000 1.345 324 W CB -0.892 28.586 29.460 0.031 0.000 1.118 324 W HN -0.052 nan 8.180 nan 0.000 0.629 325 F N 2.959 122.810 119.950 -0.165 0.000 2.126 325 F HA -0.178 4.356 4.527 0.011 0.000 0.299 325 F C 2.698 178.560 175.800 0.102 0.000 1.096 325 F CA 3.037 61.038 58.000 0.001 0.000 1.255 325 F CB -0.459 38.380 39.000 -0.269 0.000 0.997 325 F HN -0.086 nan 8.300 nan 0.000 0.479 326 A N 0.097 123.092 122.820 0.292 0.000 1.978 326 A HA -0.131 4.196 4.320 0.011 0.000 0.220 326 A C 2.317 179.986 177.584 0.141 0.000 1.170 326 A CA 1.559 53.723 52.037 0.211 0.000 0.636 326 A CB -1.458 17.628 19.000 0.144 0.000 0.810 326 A HN 0.465 nan 8.150 nan 0.000 0.448 327 A N -0.752 122.157 122.820 0.148 0.000 2.076 327 A HA -0.014 4.312 4.320 0.011 0.000 0.220 327 A C 1.803 179.438 177.584 0.086 0.000 1.160 327 A CA 1.517 53.626 52.037 0.120 0.000 0.653 327 A CB -0.433 18.657 19.000 0.151 0.000 0.801 327 A HN 0.388 nan 8.150 nan 0.000 0.455 328 L N -0.933 120.323 121.223 0.056 0.000 2.362 328 L HA 0.056 4.402 4.340 0.011 0.000 0.219 328 L C 1.945 178.846 176.870 0.053 0.000 1.134 328 L CA 1.250 56.094 54.840 0.007 0.000 0.807 328 L CB -1.366 40.603 42.059 -0.150 0.000 0.927 328 L HN 0.676 nan 8.230 nan 0.000 0.447 329 G N -0.580 108.255 108.800 0.058 0.000 2.198 329 G HA2 -0.292 3.675 3.960 0.011 0.000 0.260 329 G HA3 -0.292 3.675 3.960 0.011 0.000 0.260 329 G C 0.374 175.279 174.900 0.007 0.000 1.025 329 G CA 0.323 45.456 45.100 0.054 0.000 0.769 329 G HN 0.320 nan 8.290 nan 0.000 0.507 330 L N -0.266 120.964 121.223 0.010 0.000 2.436 330 L HA 0.737 5.084 4.340 0.011 0.000 0.265 330 L C 1.149 177.891 176.870 -0.214 0.000 1.168 330 L CA -0.359 54.444 54.840 -0.061 0.000 0.815 330 L CB 0.793 42.916 42.059 0.106 0.000 1.109 330 L HN 0.597 nan 8.230 nan 0.000 0.462 331 R N 1.354 121.565 120.500 -0.483 0.000 2.728 331 R HA 0.488 4.835 4.340 0.011 0.000 0.274 331 R C -2.194 174.065 176.300 -0.068 0.000 1.030 331 R CA -1.018 54.905 56.100 -0.295 0.000 0.876 331 R CB 1.661 31.704 30.300 -0.429 0.000 1.259 331 R HN 0.646 nan 8.270 nan 0.000 0.468 332 W N 1.760 123.024 121.300 -0.059 0.000 3.213 332 W HA 0.341 5.007 4.660 0.010 0.000 0.318 332 W C -1.241 175.346 176.519 0.114 0.000 1.248 332 W CA -0.996 56.396 57.345 0.078 0.000 1.187 332 W CB 1.871 31.317 29.460 -0.022 0.000 1.403 332 W HN 0.694 nan 8.180 nan 0.000 0.556 333 Y N 1.277 121.471 120.300 -0.176 0.000 2.326 333 Y HA 0.521 5.077 4.550 0.010 0.000 0.333 333 Y C 0.837 176.993 175.900 0.426 0.000 1.240 333 Y CA 0.231 58.352 58.100 0.036 0.000 1.365 333 Y CB 0.287 38.645 38.460 -0.170 0.000 1.289 333 Y HN 0.345 nan 8.280 nan 0.000 0.548 334 A N 2.401 125.462 122.820 0.403 0.000 1.975 334 A HA 0.048 4.375 4.320 0.011 0.000 0.215 334 A C 0.603 178.485 177.584 0.497 0.000 1.170 334 A CA 0.291 52.617 52.037 0.482 0.000 0.656 334 A CB -0.275 18.861 19.000 0.227 0.000 0.821 334 A HN 0.672 nan 8.150 nan 0.000 0.449 335 L N 2.338 123.808 121.223 0.410 0.000 2.261 335 L HA 0.381 4.728 4.340 0.011 0.000 0.289 335 L C -2.503 174.503 176.870 0.227 0.000 1.059 335 L CA -2.315 52.685 54.840 0.267 0.000 0.816 335 L CB 1.125 43.293 42.059 0.181 0.000 1.191 335 L HN 0.008 nan 8.230 nan 0.000 0.431 336 P HA 0.306 nan 4.420 nan 0.000 0.292 336 P C -1.385 175.843 177.300 -0.121 0.000 1.326 336 P CA -0.381 62.573 63.100 -0.243 0.000 0.787 336 P CB 1.378 32.534 31.700 -0.907 0.000 0.903 337 A N 4.607 127.370 122.820 -0.094 0.000 2.763 337 A HA 0.376 4.703 4.320 0.011 0.000 0.325 337 A C -0.124 177.247 177.584 -0.355 0.000 1.209 337 A CA -0.632 51.272 52.037 -0.222 0.000 0.764 337 A CB 0.480 19.368 19.000 -0.186 0.000 1.120 337 A HN 0.299 nan 8.150 nan 0.000 0.463 338 V N 2.497 122.029 119.914 -0.636 0.000 2.540 338 V HA 0.179 4.305 4.120 0.011 0.000 0.297 338 V C 1.301 177.003 176.094 -0.654 0.000 1.024 338 V CA 1.391 63.267 62.300 -0.707 0.000 1.105 338 V CB 0.878 32.032 31.823 -1.114 0.000 0.938 338 V HN 1.082 nan 8.190 nan 0.000 0.482 339 S N 1.533 117.047 115.700 -0.310 0.000 2.780 339 S HA 0.065 4.542 4.470 0.011 0.000 0.248 339 S C 0.765 175.336 174.600 -0.048 0.000 1.036 339 S CA 0.068 58.167 58.200 -0.168 0.000 1.061 339 S CB -0.421 62.715 63.200 -0.107 0.000 1.037 339 S HN 0.914 nan 8.310 nan 0.000 0.584 340 N N 0.597 119.275 118.700 -0.037 0.000 2.205 340 N HA 0.247 4.994 4.740 0.011 0.000 0.201 340 N C 0.371 175.929 175.510 0.080 0.000 1.128 340 N CA -0.550 52.516 53.050 0.028 0.000 0.867 340 N CB 0.085 38.587 38.487 0.026 0.000 0.996 340 N HN 0.243 nan 8.380 nan 0.000 0.503 341 M N 1.288 120.954 119.600 0.110 0.000 2.291 341 M HA 0.270 4.757 4.480 0.011 0.000 0.324 341 M C -0.410 176.029 176.300 0.233 0.000 1.148 341 M CA -0.618 54.803 55.300 0.203 0.000 1.104 341 M CB 2.085 34.862 32.600 0.294 0.000 1.483 341 M HN 0.110 nan 8.290 nan 0.000 0.467 342 L N 3.101 124.447 121.223 0.205 0.000 2.282 342 L HA 0.425 4.771 4.340 0.011 0.000 0.288 342 L C -1.086 175.878 176.870 0.158 0.000 1.033 342 L CA -0.878 54.063 54.840 0.168 0.000 0.807 342 L CB 1.038 43.154 42.059 0.094 0.000 1.209 342 L HN 0.576 nan 8.230 nan 0.000 0.423 343 L N 5.585 126.897 121.223 0.149 0.000 2.283 343 L HA 0.383 4.729 4.340 0.011 0.000 0.287 343 L C -0.275 176.599 176.870 0.007 0.000 1.073 343 L CA 0.439 55.241 54.840 -0.064 0.000 0.822 343 L CB 0.722 42.730 42.059 -0.084 0.000 1.186 343 L HN 0.624 nan 8.230 nan 0.000 0.436 344 E N 6.591 126.715 120.200 -0.125 0.000 2.151 344 E HA 0.412 4.769 4.350 0.011 0.000 0.275 344 E C -1.515 175.003 176.600 -0.137 0.000 0.936 344 E CA -0.450 55.901 56.400 -0.081 0.000 0.777 344 E CB 1.086 30.739 29.700 -0.078 0.000 1.108 344 E HN 0.702 nan 8.360 nan 0.000 0.401 345 I N 2.470 122.962 120.570 -0.131 0.000 2.512 345 I HA 0.253 4.429 4.170 0.011 0.000 0.287 345 I C 0.813 176.713 176.117 -0.362 0.000 1.069 345 I CA -0.670 60.438 61.300 -0.320 0.000 1.056 345 I CB 2.051 39.800 38.000 -0.418 0.000 1.229 345 I HN 0.775 nan 8.210 nan 0.000 0.429 346 G N 4.074 112.706 108.800 -0.280 0.000 2.296 346 G HA2 -0.131 3.836 3.960 0.011 0.000 0.282 346 G HA3 -0.131 3.836 3.960 0.011 0.000 0.282 346 G C 1.042 176.001 174.900 0.099 0.000 1.014 346 G CA 0.861 45.974 45.100 0.021 0.000 0.812 346 G HN 1.619 nan 8.290 nan 0.000 0.508 347 G N -1.950 106.856 108.800 0.010 0.000 2.234 347 G HA2 -0.226 3.741 3.960 0.011 0.000 0.235 347 G HA3 -0.226 3.741 3.960 0.011 0.000 0.235 347 G C 0.527 175.382 174.900 -0.075 0.000 0.997 347 G CA 0.317 45.425 45.100 0.014 0.000 0.623 347 G HN 1.238 nan 8.290 nan 0.000 0.514 348 L N 1.037 122.153 121.223 -0.178 0.000 2.397 348 L HA 0.518 4.864 4.340 0.011 0.000 0.271 348 L C 0.303 176.973 176.870 -0.333 0.000 1.148 348 L CA -0.050 54.581 54.840 -0.347 0.000 0.825 348 L CB 0.849 42.587 42.059 -0.533 0.000 1.117 348 L HN 0.217 nan 8.230 nan 0.000 0.456 349 E N 2.854 122.817 120.200 -0.395 0.000 2.185 349 E HA 0.307 4.664 4.350 0.011 0.000 0.261 349 E C -1.385 175.003 176.600 -0.354 0.000 0.879 349 E CA -0.375 55.869 56.400 -0.259 0.000 0.756 349 E CB 1.447 31.068 29.700 -0.132 0.000 1.152 349 E HN 0.293 nan 8.360 nan 0.000 0.416 350 F N 2.270 122.184 119.950 -0.061 0.000 2.359 350 F HA 0.068 4.602 4.527 0.012 0.000 0.355 350 F C 1.674 177.496 175.800 0.036 0.000 1.132 350 F CA -0.399 57.586 58.000 -0.026 0.000 1.246 350 F CB 0.613 39.579 39.000 -0.058 0.000 1.569 350 F HN 0.425 nan 8.300 nan 0.000 0.561 351 S N 0.953 116.749 115.700 0.161 0.000 2.462 351 S HA -0.026 4.451 4.470 0.011 0.000 0.243 351 S C 0.896 175.614 174.600 0.197 0.000 1.003 351 S CA 0.587 58.878 58.200 0.151 0.000 0.970 351 S CB -0.125 63.144 63.200 0.115 0.000 0.762 351 S HN 0.463 nan 8.310 nan 0.000 0.510 352 A N 0.293 123.273 122.820 0.266 0.000 2.410 352 A HA 0.818 5.144 4.320 0.011 0.000 0.289 352 A C -0.219 177.594 177.584 0.383 0.000 1.200 352 A CA -0.150 52.064 52.037 0.296 0.000 0.751 352 A CB 1.063 20.224 19.000 0.268 0.000 1.161 352 A HN 1.046 nan 8.150 nan 0.000 0.459 353 A N 4.177 127.168 122.820 0.286 0.000 3.277 353 A HA 0.633 4.960 4.320 0.011 0.000 0.281 353 A C -2.992 174.718 177.584 0.210 0.000 1.179 353 A CA -0.936 51.225 52.037 0.206 0.000 0.879 353 A CB 0.396 19.484 19.000 0.147 0.000 1.374 353 A HN 0.521 nan 8.150 nan 0.000 0.590 354 P HA 0.391 nan 4.420 nan 0.000 0.268 354 P C -0.722 176.596 177.300 0.031 0.000 1.204 354 P CA 0.479 63.545 63.100 -0.057 0.000 0.768 354 P CB 0.293 31.917 31.700 -0.128 0.000 0.842 355 F N -0.026 119.890 119.950 -0.057 0.000 2.603 355 F HA 0.806 5.339 4.527 0.010 0.000 0.317 355 F C -0.722 175.018 175.800 -0.100 0.000 1.066 355 F CA -1.284 56.687 58.000 -0.050 0.000 0.941 355 F CB 1.544 40.396 39.000 -0.246 0.000 1.291 355 F HN 0.438 nan 8.300 nan 0.000 0.472 356 S N -0.237 115.611 115.700 0.246 0.000 2.570 356 S HA 0.905 5.382 4.470 0.011 0.000 0.270 356 S C -0.739 173.853 174.600 -0.014 0.000 1.149 356 S CA -0.184 58.076 58.200 0.100 0.000 0.837 356 S CB 1.407 64.706 63.200 0.164 0.000 1.124 356 S HN 1.519 nan 8.310 nan 0.000 0.465 357 G N -0.074 108.662 108.800 -0.107 0.000 3.193 357 G HA2 0.700 4.667 3.960 0.011 0.000 0.186 357 G HA3 0.700 4.667 3.960 0.011 0.000 0.186 357 G C -1.401 173.507 174.900 0.013 0.000 1.536 357 G CA 0.032 44.989 45.100 -0.239 0.000 0.943 357 G HN 1.386 nan 8.290 nan 0.000 0.781 358 W N -1.330 119.953 121.300 -0.027 0.000 3.153 358 W HA 0.758 5.424 4.660 0.009 0.000 0.316 358 W C -1.950 174.539 176.519 -0.051 0.000 1.255 358 W CA -2.307 55.022 57.345 -0.026 0.000 1.192 358 W CB 0.154 29.651 29.460 0.061 0.000 1.400 358 W HN 0.379 nan 8.180 nan 0.000 0.568 359 Y N 3.070 123.557 120.300 0.311 0.000 2.480 359 Y HA 0.259 4.816 4.550 0.012 0.000 0.338 359 Y C 0.975 176.936 175.900 0.102 0.000 1.220 359 Y CA -0.403 57.758 58.100 0.103 0.000 1.430 359 Y CB 0.898 39.301 38.460 -0.095 0.000 1.311 359 Y HN 0.513 nan 8.280 nan 0.000 0.575 360 M N 2.305 122.058 119.600 0.255 0.000 2.238 360 M HA 0.203 4.689 4.480 0.011 0.000 0.350 360 M C 1.090 177.389 176.300 -0.003 0.000 1.138 360 M CA -0.264 55.114 55.300 0.131 0.000 1.040 360 M CB 1.120 33.776 32.600 0.093 0.000 1.639 360 M HN 0.829 nan 8.290 nan 0.000 0.451 361 S N 1.423 117.084 115.700 -0.066 0.000 2.392 361 S HA -0.210 4.267 4.470 0.011 0.000 0.232 361 S C 1.518 175.986 174.600 -0.220 0.000 1.041 361 S CA 2.224 60.308 58.200 -0.193 0.000 1.026 361 S CB -1.423 61.707 63.200 -0.117 0.000 0.845 361 S HN 0.934 nan 8.310 nan 0.000 0.465 362 T N 0.201 114.663 114.554 -0.154 0.000 2.833 362 T HA -0.081 4.275 4.350 0.011 0.000 0.269 362 T C 1.587 176.131 174.700 -0.260 0.000 1.054 362 T CA 1.326 63.288 62.100 -0.229 0.000 1.135 362 T CB -0.670 68.030 68.868 -0.280 0.000 0.869 362 T HN 0.597 nan 8.240 nan 0.000 0.466 363 E N 0.958 121.017 120.200 -0.236 0.000 2.070 363 E HA -0.103 4.254 4.350 0.011 0.000 0.197 363 E C 2.094 178.412 176.600 -0.469 0.000 1.004 363 E CA 1.686 57.934 56.400 -0.253 0.000 0.805 363 E CB -0.359 29.288 29.700 -0.088 0.000 0.744 363 E HN 0.607 nan 8.360 nan 0.000 0.451 364 I N 0.032 120.178 120.570 -0.707 0.000 2.188 364 I HA -0.080 4.097 4.170 0.011 0.000 0.237 364 I C 2.532 178.285 176.117 -0.607 0.000 1.073 364 I CA 1.028 61.733 61.300 -0.991 0.000 1.359 364 I CB -0.546 36.759 38.000 -1.159 0.000 1.083 364 I HN 0.115 nan 8.210 nan 0.000 0.412 365 G N -0.422 108.130 108.800 -0.413 0.000 2.625 365 G HA2 -0.104 3.862 3.960 0.011 0.000 0.214 365 G HA3 -0.104 3.862 3.960 0.011 0.000 0.214 365 G C 1.368 176.164 174.900 -0.174 0.000 1.132 365 G CA 1.321 46.283 45.100 -0.229 0.000 0.782 365 G HN 0.343 nan 8.290 nan 0.000 0.538 366 T N -1.153 113.271 114.554 -0.217 0.000 3.232 366 T HA 0.140 4.497 4.350 0.011 0.000 0.259 366 T C 2.360 176.961 174.700 -0.165 0.000 0.987 366 T CA -0.222 61.775 62.100 -0.172 0.000 1.096 366 T CB 0.297 69.046 68.868 -0.199 0.000 1.131 366 T HN -0.007 nan 8.240 nan 0.000 0.445 367 R N 2.100 122.478 120.500 -0.203 0.000 2.055 367 R HA 0.210 4.557 4.340 0.011 0.000 0.226 367 R C 1.988 178.187 176.300 -0.170 0.000 1.135 367 R CA 1.035 57.027 56.100 -0.180 0.000 0.959 367 R CB -0.960 29.230 30.300 -0.182 0.000 0.854 367 R HN 0.289 nan 8.270 nan 0.000 0.431 368 N N 0.923 119.481 118.700 -0.238 0.000 2.142 368 N HA -0.059 4.688 4.740 0.011 0.000 0.186 368 N C 1.850 177.337 175.510 -0.038 0.000 1.023 368 N CA 0.992 53.928 53.050 -0.191 0.000 0.852 368 N CB -0.138 37.986 38.487 -0.604 0.000 0.998 368 N HN 0.175 nan 8.380 nan 0.000 0.424 369 L N -0.996 120.151 121.223 -0.126 0.000 2.477 369 L HA 0.135 4.481 4.340 0.011 0.000 0.220 369 L C 1.030 177.952 176.870 0.087 0.000 1.106 369 L CA 0.222 55.082 54.840 0.033 0.000 0.851 369 L CB 0.307 42.357 42.059 -0.015 0.000 0.994 369 L HN 0.162 nan 8.230 nan 0.000 0.462 370 C N -1.850 117.458 119.300 0.014 0.000 3.364 370 C HA 0.191 4.658 4.460 0.011 0.000 0.340 370 C C 0.714 175.706 174.990 0.003 0.000 1.336 370 C CA -0.832 58.200 59.018 0.023 0.000 1.778 370 C CB 0.029 27.766 27.740 -0.005 0.000 2.398 370 C HN 0.276 nan 8.230 nan 0.000 0.667 371 D N 3.170 123.543 120.400 -0.045 0.000 2.525 371 D HA 0.035 4.682 4.640 0.011 0.000 0.235 371 D C -1.108 175.196 176.300 0.008 0.000 1.137 371 D CA -1.134 52.826 54.000 -0.067 0.000 0.868 371 D CB 0.698 41.308 40.800 -0.316 0.000 1.180 371 D HN 0.213 nan 8.370 nan 0.000 0.465 372 P HA -0.151 nan 4.420 nan 0.000 0.220 372 P C 0.622 178.021 177.300 0.166 0.000 1.148 372 P CA 1.226 64.411 63.100 0.142 0.000 0.803 372 P CB 0.018 31.803 31.700 0.141 0.000 0.782 373 H N -2.148 116.934 119.070 0.020 0.000 2.519 373 H HA 0.372 4.935 4.556 0.011 0.000 0.289 373 H C 0.917 176.257 175.328 0.019 0.000 1.040 373 H CA -0.346 55.711 56.048 0.015 0.000 1.165 373 H CB -0.068 29.703 29.762 0.014 0.000 1.462 373 H HN -0.022 nan 8.280 nan 0.000 0.555 374 R N -0.341 120.082 120.500 -0.127 0.000 2.893 374 R HA 0.183 4.530 4.340 0.011 0.000 0.108 374 R C 1.188 177.454 176.300 -0.056 0.000 0.889 374 R CA -0.657 55.395 56.100 -0.080 0.000 0.627 374 R CB -0.814 29.465 30.300 -0.034 0.000 0.778 374 R HN 0.075 nan 8.270 nan 0.000 0.360 375 Y N 1.588 121.911 120.300 0.040 0.000 2.242 375 Y HA -0.056 4.500 4.550 0.011 0.000 0.291 375 Y C 0.823 176.753 175.900 0.050 0.000 1.137 375 Y CA 1.707 59.845 58.100 0.063 0.000 1.181 375 Y CB -0.230 38.309 38.460 0.133 0.000 0.989 375 Y HN 0.592 nan 8.280 nan 0.000 0.527 376 N N 0.420 119.220 118.700 0.167 0.000 2.727 376 N HA -0.209 4.538 4.740 0.011 0.000 0.251 376 N C 0.447 176.042 175.510 0.142 0.000 1.040 376 N CA 0.310 53.432 53.050 0.120 0.000 0.712 376 N CB -1.076 37.461 38.487 0.083 0.000 0.912 376 N HN 0.588 nan 8.380 nan 0.000 0.545 377 I N -2.943 117.726 120.570 0.166 0.000 3.793 377 I HA 0.037 4.214 4.170 0.011 0.000 0.315 377 I C 1.787 177.997 176.117 0.155 0.000 1.275 377 I CA -0.317 61.075 61.300 0.154 0.000 1.214 377 I CB -0.019 38.078 38.000 0.162 0.000 1.018 377 I HN 0.147 nan 8.210 nan 0.000 0.439 378 L N 1.752 123.077 121.223 0.171 0.000 1.997 378 L HA -0.274 4.072 4.340 0.011 0.000 0.216 378 L C 2.626 179.696 176.870 0.333 0.000 1.074 378 L CA 2.290 57.266 54.840 0.226 0.000 0.763 378 L CB -0.782 41.384 42.059 0.179 0.000 0.890 378 L HN 0.480 nan 8.230 nan 0.000 0.434 379 E N -1.100 119.292 120.200 0.320 0.000 2.047 379 E HA -0.226 4.130 4.350 0.011 0.000 0.191 379 E C 1.825 178.457 176.600 0.054 0.000 0.987 379 E CA 1.254 57.769 56.400 0.192 0.000 0.799 379 E CB -0.008 29.749 29.700 0.094 0.000 0.752 379 E HN 0.500 nan 8.360 nan 0.000 0.449 380 D N 0.119 120.550 120.400 0.052 0.000 2.126 380 D HA -0.188 4.458 4.640 0.011 0.000 0.190 380 D C 2.050 178.335 176.300 -0.026 0.000 1.001 380 D CA 1.383 55.381 54.000 -0.004 0.000 0.841 380 D CB -0.339 40.469 40.800 0.014 0.000 0.949 380 D HN 0.133 nan 8.370 nan 0.000 0.446 381 V N 1.343 121.289 119.914 0.053 0.000 2.427 381 V HA -0.196 3.931 4.120 0.011 0.000 0.248 381 V C 2.525 178.673 176.094 0.090 0.000 1.051 381 V CA 1.638 63.999 62.300 0.101 0.000 1.048 381 V CB -0.716 31.246 31.823 0.233 0.000 0.666 381 V HN 0.190 nan 8.190 nan 0.000 0.456 382 A N -0.203 122.693 122.820 0.126 0.000 1.930 382 A HA -0.138 4.189 4.320 0.011 0.000 0.217 382 A C 2.386 179.935 177.584 -0.058 0.000 1.175 382 A CA 1.893 54.001 52.037 0.118 0.000 0.627 382 A CB -0.603 18.538 19.000 0.236 0.000 0.815 382 A HN 0.332 nan 8.150 nan 0.000 0.443 383 V N -0.574 119.260 119.914 -0.133 0.000 2.343 383 V HA -0.325 3.802 4.120 0.011 0.000 0.247 383 V C 2.620 178.553 176.094 -0.267 0.000 1.051 383 V CA 2.067 64.250 62.300 -0.194 0.000 1.036 383 V CB -1.063 30.651 31.823 -0.182 0.000 0.654 383 V HN 0.729 nan 8.190 nan 0.000 0.451 384 C N -0.448 118.619 119.300 -0.389 0.000 2.435 384 C HA -0.116 4.351 4.460 0.011 0.000 0.279 384 C C 2.622 177.178 174.990 -0.724 0.000 1.321 384 C CA 0.810 59.351 59.018 -0.795 0.000 1.752 384 C CB -1.049 25.853 27.740 -1.396 0.000 1.959 384 C HN 0.519 nan 8.230 nan 0.000 0.500 385 M N 0.350 119.766 119.600 -0.307 0.000 2.618 385 M HA 0.024 4.510 4.480 0.011 0.000 0.240 385 M C 0.606 176.894 176.300 -0.020 0.000 1.123 385 M CA 0.981 56.283 55.300 0.004 0.000 1.060 385 M CB -0.423 32.283 32.600 0.177 0.000 1.535 385 M HN 0.314 nan 8.290 nan 0.000 0.507 386 D N 1.143 121.482 120.400 -0.102 0.000 2.775 386 D HA -0.148 4.499 4.640 0.011 0.000 0.235 386 D C -0.959 175.314 176.300 -0.044 0.000 1.120 386 D CA 0.449 54.400 54.000 -0.082 0.000 0.708 386 D CB -1.044 39.721 40.800 -0.058 0.000 1.084 386 D HN 0.310 nan 8.370 nan 0.000 0.434 387 L N -0.176 121.022 121.223 -0.040 0.000 2.416 387 L HA 0.441 4.788 4.340 0.011 0.000 0.262 387 L C 0.822 177.632 176.870 -0.100 0.000 1.093 387 L CA -0.868 53.968 54.840 -0.007 0.000 0.801 387 L CB 0.758 42.874 42.059 0.095 0.000 1.191 387 L HN 0.024 nan 8.230 nan 0.000 0.459 388 D N 0.101 120.458 120.400 -0.072 0.000 2.441 388 D HA 0.052 4.699 4.640 0.011 0.000 0.221 388 D C 0.828 176.923 176.300 -0.342 0.000 1.156 388 D CA -0.309 53.604 54.000 -0.145 0.000 0.896 388 D CB 0.893 41.665 40.800 -0.045 0.000 1.028 388 D HN 0.568 nan 8.370 nan 0.000 0.509 389 T N 0.858 115.012 114.554 -0.667 0.000 3.219 389 T HA 0.138 4.495 4.350 0.011 0.000 0.249 389 T C 1.258 175.585 174.700 -0.622 0.000 1.099 389 T CA -0.073 61.179 62.100 -1.412 0.000 0.988 389 T CB -0.079 67.825 68.868 -1.606 0.000 0.999 389 T HN 0.273 nan 8.240 nan 0.000 0.550 390 R N 0.274 120.613 120.500 -0.268 0.000 2.312 390 R HA 0.216 4.562 4.340 0.011 0.000 0.205 390 R C 0.478 176.799 176.300 0.034 0.000 0.904 390 R CA 0.200 56.247 56.100 -0.088 0.000 1.052 390 R CB 0.578 30.832 30.300 -0.076 0.000 1.014 390 R HN 0.328 nan 8.270 nan 0.000 0.503 391 T N -0.467 114.150 114.554 0.104 0.000 3.011 391 T HA 0.068 4.424 4.350 0.011 0.000 0.303 391 T C 1.105 175.984 174.700 0.298 0.000 0.997 391 T CA -0.556 61.643 62.100 0.165 0.000 1.007 391 T CB 1.575 70.501 68.868 0.098 0.000 1.017 391 T HN 0.226 nan 8.240 nan 0.000 0.443 392 T N 1.548 116.246 114.554 0.240 0.000 2.803 392 T HA -0.145 4.212 4.350 0.011 0.000 0.269 392 T C 2.170 176.929 174.700 0.098 0.000 1.052 392 T CA 1.852 64.046 62.100 0.158 0.000 1.136 392 T CB -0.626 68.280 68.868 0.063 0.000 0.864 392 T HN 0.733 nan 8.240 nan 0.000 0.467 393 S N 1.892 117.651 115.700 0.098 0.000 2.547 393 S HA -0.071 4.406 4.470 0.011 0.000 0.235 393 S C 2.087 176.739 174.600 0.087 0.000 0.980 393 S CA 0.908 59.149 58.200 0.069 0.000 0.941 393 S CB -0.916 62.318 63.200 0.056 0.000 0.763 393 S HN 0.798 nan 8.310 nan 0.000 0.532 394 S N 1.459 117.250 115.700 0.151 0.000 2.527 394 S HA 0.255 4.731 4.470 0.011 0.000 0.222 394 S C 0.969 175.656 174.600 0.146 0.000 0.985 394 S CA 0.227 58.523 58.200 0.161 0.000 0.921 394 S CB -0.948 62.386 63.200 0.223 0.000 0.772 394 S HN 0.672 nan 8.310 nan 0.000 0.529 395 L N 0.948 122.224 121.223 0.088 0.000 3.717 395 L HA -0.170 4.177 4.340 0.011 0.000 0.414 395 L C 1.604 178.488 176.870 0.024 0.000 1.228 395 L CA 0.667 55.499 54.840 -0.014 0.000 0.918 395 L CB -2.511 39.550 42.059 0.004 0.000 1.865 395 L HN 0.730 nan 8.230 nan 0.000 0.922 396 W N 0.020 121.332 121.300 0.021 0.000 2.374 396 W HA -0.137 4.530 4.660 0.011 0.000 0.288 396 W C 1.731 178.270 176.519 0.033 0.000 1.218 396 W CA 1.290 58.650 57.345 0.026 0.000 1.245 396 W CB -0.726 28.746 29.460 0.019 0.000 1.126 396 W HN 0.295 nan 8.180 nan 0.000 0.545 397 K N 1.155 121.170 120.400 -0.642 0.000 2.026 397 K HA -0.163 4.164 4.320 0.011 0.000 0.208 397 K C 1.546 178.029 176.600 -0.194 0.000 1.048 397 K CA 2.346 58.295 56.287 -0.563 0.000 0.929 397 K CB -0.448 31.560 32.500 -0.820 0.000 0.713 397 K HN 0.037 nan 8.250 nan 0.000 0.439 398 D N 0.847 121.148 120.400 -0.166 0.000 2.123 398 D HA -0.146 4.501 4.640 0.011 0.000 0.196 398 D C 1.715 178.015 176.300 -0.001 0.000 0.992 398 D CA 1.288 55.243 54.000 -0.074 0.000 0.833 398 D CB 0.009 40.772 40.800 -0.060 0.000 0.954 398 D HN 0.127 nan 8.370 nan 0.000 0.455 399 K N 0.290 120.714 120.400 0.041 0.000 2.057 399 K HA -0.029 4.297 4.320 0.011 0.000 0.207 399 K C 2.175 178.849 176.600 0.123 0.000 1.049 399 K CA 1.169 57.511 56.287 0.091 0.000 0.931 399 K CB -0.128 32.445 32.500 0.122 0.000 0.714 399 K HN 0.110 nan 8.250 nan 0.000 0.440 400 A N 1.235 124.146 122.820 0.151 0.000 1.968 400 A HA 0.005 4.332 4.320 0.011 0.000 0.217 400 A C 2.304 179.980 177.584 0.153 0.000 1.169 400 A CA 1.456 53.611 52.037 0.197 0.000 0.638 400 A CB -0.443 18.709 19.000 0.253 0.000 0.812 400 A HN 0.311 nan 8.150 nan 0.000 0.446 401 A N -0.447 122.419 122.820 0.078 0.000 1.933 401 A HA 0.035 4.361 4.320 0.011 0.000 0.218 401 A C 2.205 179.814 177.584 0.042 0.000 1.175 401 A CA 1.707 53.767 52.037 0.038 0.000 0.628 401 A CB -0.777 18.206 19.000 -0.028 0.000 0.814 401 A HN 0.320 nan 8.150 nan 0.000 0.444 402 V N 0.312 120.257 119.914 0.052 0.000 2.244 402 V HA -0.201 3.925 4.120 0.011 0.000 0.244 402 V C 2.572 178.713 176.094 0.078 0.000 1.042 402 V CA 2.104 64.439 62.300 0.058 0.000 1.006 402 V CB -0.731 31.131 31.823 0.065 0.000 0.641 402 V HN 0.514 nan 8.190 nan 0.000 0.446 403 E N 0.047 120.320 120.200 0.122 0.000 2.130 403 E HA -0.212 4.145 4.350 0.011 0.000 0.196 403 E C 2.098 178.769 176.600 0.119 0.000 0.998 403 E CA 1.472 57.973 56.400 0.169 0.000 0.806 403 E CB -0.442 29.373 29.700 0.193 0.000 0.738 403 E HN 0.592 nan 8.360 nan 0.000 0.459 404 I N 1.468 122.135 120.570 0.162 0.000 2.286 404 I HA -0.256 3.921 4.170 0.011 0.000 0.248 404 I C 2.135 178.268 176.117 0.026 0.000 1.115 404 I CA 0.846 62.250 61.300 0.172 0.000 1.392 404 I CB -0.287 37.863 38.000 0.250 0.000 1.065 404 I HN 0.091 nan 8.210 nan 0.000 0.418 405 N N 0.584 119.287 118.700 0.004 0.000 2.216 405 N HA -0.136 4.611 4.740 0.011 0.000 0.183 405 N C 1.883 177.365 175.510 -0.046 0.000 1.017 405 N CA 0.993 54.023 53.050 -0.035 0.000 0.861 405 N CB -0.046 38.431 38.487 -0.016 0.000 0.986 405 N HN 0.204 nan 8.380 nan 0.000 0.428 406 L N 1.469 122.658 121.223 -0.056 0.000 2.141 406 L HA 0.010 4.356 4.340 0.011 0.000 0.209 406 L C 2.120 178.863 176.870 -0.212 0.000 1.094 406 L CA 1.177 55.944 54.840 -0.122 0.000 0.763 406 L CB -0.624 41.341 42.059 -0.156 0.000 0.908 406 L HN 0.020 nan 8.230 nan 0.000 0.437 407 A N -1.463 121.196 122.820 -0.268 0.000 1.929 407 A HA -0.061 4.265 4.320 0.011 0.000 0.216 407 A C 2.225 179.750 177.584 -0.099 0.000 1.176 407 A CA 1.541 53.368 52.037 -0.350 0.000 0.628 407 A CB -0.845 17.675 19.000 -0.800 0.000 0.816 407 A HN 0.250 nan 8.150 nan 0.000 0.444 408 V N 0.186 120.067 119.914 -0.055 0.000 2.295 408 V HA -0.254 3.873 4.120 0.011 0.000 0.246 408 V C 2.576 178.700 176.094 0.049 0.000 1.049 408 V CA 1.972 64.283 62.300 0.018 0.000 1.024 408 V CB -0.781 30.970 31.823 -0.121 0.000 0.648 408 V HN 0.564 nan 8.190 nan 0.000 0.447 409 L N -0.533 120.676 121.223 -0.024 0.000 2.012 409 L HA -0.246 4.101 4.340 0.011 0.000 0.210 409 L C 2.623 179.520 176.870 0.044 0.000 1.073 409 L CA 2.212 57.049 54.840 -0.005 0.000 0.748 409 L CB -0.786 41.262 42.059 -0.018 0.000 0.891 409 L HN 0.481 nan 8.230 nan 0.000 0.431 410 H N -0.450 118.576 119.070 -0.074 0.000 2.353 410 H HA -0.142 4.421 4.556 0.012 0.000 0.300 410 H C 2.334 177.644 175.328 -0.029 0.000 1.090 410 H CA 1.974 57.967 56.048 -0.091 0.000 1.327 410 H CB 0.066 29.707 29.762 -0.202 0.000 1.383 410 H HN 0.159 nan 8.280 nan 0.000 0.508 411 S N -0.666 114.997 115.700 -0.062 0.000 2.383 411 S HA -0.077 4.400 4.470 0.011 0.000 0.227 411 S C 1.938 176.506 174.600 -0.054 0.000 1.026 411 S CA 1.072 59.223 58.200 -0.082 0.000 0.981 411 S CB -0.369 62.864 63.200 0.054 0.000 0.818 411 S HN 0.374 nan 8.310 nan 0.000 0.472 412 F N 1.921 121.810 119.950 -0.101 0.000 2.206 412 F HA -0.078 4.455 4.527 0.010 0.000 0.298 412 F C 2.752 178.493 175.800 -0.098 0.000 1.090 412 F CA 0.958 58.920 58.000 -0.064 0.000 1.323 412 F CB -0.223 38.762 39.000 -0.024 0.000 1.028 412 F HN 0.186 nan 8.300 nan 0.000 0.492 413 Q N 0.096 119.926 119.800 0.050 0.000 2.079 413 Q HA -0.203 4.144 4.340 0.011 0.000 0.200 413 Q C 2.318 178.248 176.000 -0.116 0.000 0.974 413 Q CA 1.469 57.248 55.803 -0.040 0.000 0.840 413 Q CB -0.354 28.352 28.738 -0.053 0.000 0.898 413 Q HN 0.484 nan 8.270 nan 0.000 0.430 414 L N 0.163 121.253 121.223 -0.222 0.000 2.131 414 L HA -0.098 4.249 4.340 0.011 0.000 0.210 414 L C 1.856 178.636 176.870 -0.151 0.000 1.092 414 L CA 1.129 55.830 54.840 -0.231 0.000 0.759 414 L CB -0.176 41.655 42.059 -0.379 0.000 0.903 414 L HN 0.150 nan 8.230 nan 0.000 0.435 415 A N -1.093 121.637 122.820 -0.150 0.000 2.251 415 A HA 0.006 4.333 4.320 0.011 0.000 0.209 415 A C 0.819 178.341 177.584 -0.104 0.000 1.187 415 A CA -0.020 51.935 52.037 -0.137 0.000 0.823 415 A CB -0.088 18.793 19.000 -0.198 0.000 0.846 415 A HN 0.440 nan 8.150 nan 0.000 0.486 416 K N -1.212 119.139 120.400 -0.082 0.000 3.071 416 K HA -0.130 4.197 4.320 0.011 0.000 0.265 416 K C -0.486 176.087 176.600 -0.046 0.000 1.060 416 K CA 0.800 57.051 56.287 -0.060 0.000 0.767 416 K CB -2.744 29.720 32.500 -0.059 0.000 1.241 416 K HN 0.312 nan 8.250 nan 0.000 0.486 417 V N 1.214 121.116 119.914 -0.020 0.000 2.398 417 V HA 0.182 4.309 4.120 0.011 0.000 0.286 417 V C 0.811 176.985 176.094 0.133 0.000 1.026 417 V CA -0.669 61.655 62.300 0.041 0.000 0.868 417 V CB 1.959 33.773 31.823 -0.015 0.000 0.982 417 V HN 0.253 nan 8.190 nan 0.000 0.443 418 T N 6.374 120.951 114.554 0.038 0.000 2.866 418 T HA 0.301 4.658 4.350 0.011 0.000 0.293 418 T C -0.287 174.411 174.700 -0.003 0.000 1.005 418 T CA 0.928 62.957 62.100 -0.119 0.000 1.162 418 T CB -0.191 68.462 68.868 -0.358 0.000 0.968 418 T HN 0.487 nan 8.240 nan 0.000 0.530 419 I N 3.618 124.133 120.570 -0.091 0.000 2.908 419 I HA 0.658 4.834 4.170 0.011 0.000 0.300 419 I C -1.581 174.519 176.117 -0.029 0.000 1.385 419 I CA -0.888 60.397 61.300 -0.025 0.000 1.004 419 I CB 2.214 40.154 38.000 -0.100 0.000 1.309 419 I HN 0.402 nan 8.210 nan 0.000 0.449 420 V N 5.920 125.883 119.914 0.082 0.000 2.577 420 V HA 0.589 4.716 4.120 0.011 0.000 0.303 420 V C -1.213 174.926 176.094 0.076 0.000 1.042 420 V CA -0.321 62.041 62.300 0.103 0.000 0.872 420 V CB 1.898 33.871 31.823 0.251 0.000 0.998 420 V HN 0.947 nan 8.190 nan 0.000 0.423 421 D N 4.392 124.815 120.400 0.039 0.000 2.360 421 D HA 0.136 4.783 4.640 0.011 0.000 0.242 421 D C 1.307 177.614 176.300 0.012 0.000 1.184 421 D CA 0.340 54.354 54.000 0.024 0.000 0.930 421 D CB 0.466 41.249 40.800 -0.028 0.000 1.161 421 D HN 0.734 nan 8.370 nan 0.000 0.447 422 H N 0.041 119.077 119.070 -0.058 0.000 2.457 422 H HA -0.132 4.430 4.556 0.011 0.000 0.294 422 H C 1.043 176.286 175.328 -0.142 0.000 1.064 422 H CA 1.297 57.268 56.048 -0.128 0.000 1.330 422 H CB -0.567 29.061 29.762 -0.223 0.000 1.395 422 H HN 0.533 nan 8.280 nan 0.000 0.541 423 H N 1.144 120.003 119.070 -0.352 0.000 2.333 423 H HA 0.114 4.677 4.556 0.011 0.000 0.302 423 H C 2.517 177.816 175.328 -0.048 0.000 1.075 423 H CA 1.347 57.289 56.048 -0.176 0.000 1.348 423 H CB -0.198 29.426 29.762 -0.230 0.000 1.393 423 H HN 0.504 nan 8.280 nan 0.000 0.509 424 A N 1.384 124.251 122.820 0.078 0.000 1.902 424 A HA -0.094 4.232 4.320 0.011 0.000 0.217 424 A C 2.695 180.343 177.584 0.107 0.000 1.181 424 A CA 1.770 53.856 52.037 0.082 0.000 0.623 424 A CB -0.823 18.217 19.000 0.066 0.000 0.818 424 A HN 0.432 nan 8.150 nan 0.000 0.443 425 A N -0.170 122.715 122.820 0.108 0.000 1.877 425 A HA -0.116 4.210 4.320 0.011 0.000 0.216 425 A C 2.477 180.152 177.584 0.151 0.000 1.186 425 A CA 2.698 54.817 52.037 0.137 0.000 0.620 425 A CB -1.524 17.549 19.000 0.123 0.000 0.822 425 A HN 0.776 nan 8.150 nan 0.000 0.443 426 T N -2.366 112.258 114.554 0.116 0.000 2.746 426 T HA -0.128 4.229 4.350 0.011 0.000 0.267 426 T C 1.700 176.522 174.700 0.203 0.000 1.039 426 T CA 1.519 63.710 62.100 0.152 0.000 1.142 426 T CB -0.915 68.008 68.868 0.092 0.000 0.866 426 T HN 0.057 nan 8.240 nan 0.000 0.444 427 V N 2.812 122.819 119.914 0.156 0.000 2.332 427 V HA -0.196 3.930 4.120 0.011 0.000 0.248 427 V C 3.223 179.403 176.094 0.144 0.000 1.055 427 V CA 2.229 64.613 62.300 0.140 0.000 1.038 427 V CB -1.003 30.884 31.823 0.108 0.000 0.651 427 V HN 0.833 nan 8.190 nan 0.000 0.450 428 S N -0.470 115.325 115.700 0.158 0.000 2.402 428 S HA -0.205 4.272 4.470 0.011 0.000 0.229 428 S C 1.948 176.662 174.600 0.190 0.000 1.021 428 S CA 1.460 59.752 58.200 0.155 0.000 0.974 428 S CB -0.709 62.586 63.200 0.158 0.000 0.800 428 S HN 0.515 nan 8.310 nan 0.000 0.484 429 F N 2.257 122.264 119.950 0.095 0.000 2.186 429 F HA 0.113 4.646 4.527 0.010 0.000 0.299 429 F C 2.240 178.120 175.800 0.133 0.000 1.090 429 F CA 1.118 59.187 58.000 0.116 0.000 1.307 429 F CB -0.330 38.717 39.000 0.079 0.000 1.019 429 F HN 0.092 nan 8.300 nan 0.000 0.489 430 M N 0.070 119.737 119.600 0.111 0.000 2.213 430 M HA -0.169 4.317 4.480 0.011 0.000 0.263 430 M C 2.145 178.419 176.300 -0.043 0.000 1.062 430 M CA 1.428 56.741 55.300 0.022 0.000 1.105 430 M CB -1.177 31.483 32.600 0.100 0.000 1.385 430 M HN 0.085 nan 8.290 nan 0.000 0.417 431 K N -0.309 120.094 120.400 0.004 0.000 2.103 431 K HA -0.176 4.151 4.320 0.011 0.000 0.204 431 K C 1.965 178.546 176.600 -0.033 0.000 1.052 431 K CA 1.592 57.879 56.287 0.001 0.000 0.945 431 K CB -0.576 31.949 32.500 0.041 0.000 0.722 431 K HN 0.351 nan 8.250 nan 0.000 0.443 432 H N 0.118 119.098 119.070 -0.150 0.000 2.387 432 H HA -0.001 4.562 4.556 0.011 0.000 0.299 432 H C 1.627 176.794 175.328 -0.268 0.000 1.090 432 H CA 2.107 58.042 56.048 -0.188 0.000 1.332 432 H CB -0.128 29.495 29.762 -0.232 0.000 1.386 432 H HN 0.170 nan 8.280 nan 0.000 0.516 433 L N -0.371 120.567 121.223 -0.476 0.000 2.017 433 L HA -0.161 4.185 4.340 0.011 0.000 0.208 433 L C 2.306 179.013 176.870 -0.271 0.000 1.073 433 L CA 1.923 56.505 54.840 -0.429 0.000 0.745 433 L CB -0.486 41.380 42.059 -0.323 0.000 0.894 433 L HN 0.371 nan 8.230 nan 0.000 0.432 434 D N -0.223 120.067 120.400 -0.183 0.000 2.117 434 D HA -0.183 4.463 4.640 0.011 0.000 0.197 434 D C 1.942 178.169 176.300 -0.122 0.000 0.987 434 D CA 1.074 55.004 54.000 -0.116 0.000 0.829 434 D CB 0.160 40.919 40.800 -0.069 0.000 0.961 434 D HN 0.187 nan 8.370 nan 0.000 0.460 435 N N 0.446 119.060 118.700 -0.143 0.000 2.120 435 N HA -0.121 4.626 4.740 0.011 0.000 0.188 435 N C 1.521 176.942 175.510 -0.148 0.000 1.024 435 N CA 0.820 53.805 53.050 -0.107 0.000 0.852 435 N CB -0.248 38.207 38.487 -0.054 0.000 1.003 435 N HN 0.300 nan 8.380 nan 0.000 0.424 436 E N 0.568 120.594 120.200 -0.290 0.000 2.274 436 E HA -0.124 4.233 4.350 0.011 0.000 0.194 436 E C 1.809 178.307 176.600 -0.171 0.000 0.996 436 E CA 0.412 56.646 56.400 -0.276 0.000 0.840 436 E CB -0.051 29.374 29.700 -0.457 0.000 0.772 436 E HN 0.338 nan 8.360 nan 0.000 0.491 437 Q N 1.533 121.242 119.800 -0.151 0.000 2.084 437 Q HA -0.102 4.245 4.340 0.011 0.000 0.202 437 Q C 1.789 177.743 176.000 -0.077 0.000 0.978 437 Q CA 1.643 57.388 55.803 -0.098 0.000 0.844 437 Q CB 0.062 28.751 28.738 -0.082 0.000 0.898 437 Q HN 0.123 nan 8.270 nan 0.000 0.426 438 K N -0.764 119.593 120.400 -0.072 0.000 2.062 438 K HA 0.013 4.340 4.320 0.011 0.000 0.205 438 K C 2.013 178.584 176.600 -0.047 0.000 1.051 438 K CA 1.041 57.296 56.287 -0.052 0.000 0.941 438 K CB -0.163 32.312 32.500 -0.041 0.000 0.719 438 K HN 0.234 nan 8.250 nan 0.000 0.440 439 A N 1.206 123.996 122.820 -0.049 0.000 1.929 439 A HA -0.058 4.268 4.320 0.011 0.000 0.216 439 A C 1.741 179.300 177.584 -0.042 0.000 1.176 439 A CA 1.112 53.131 52.037 -0.031 0.000 0.628 439 A CB 0.008 19.006 19.000 -0.003 0.000 0.816 439 A HN 0.175 nan 8.150 nan 0.000 0.444 440 R N -2.764 117.698 120.500 -0.065 0.000 2.541 440 R HA 0.267 4.613 4.340 0.011 0.000 0.332 440 R C 0.847 177.107 176.300 -0.067 0.000 0.951 440 R CA 0.514 56.577 56.100 -0.061 0.000 1.136 440 R CB 0.741 31.002 30.300 -0.066 0.000 1.449 440 R HN 0.674 nan 8.270 nan 0.000 0.531 441 G N 0.776 109.530 108.800 -0.076 0.000 2.132 441 G HA2 -0.178 3.789 3.960 0.011 0.000 0.234 441 G HA3 -0.178 3.789 3.960 0.011 0.000 0.234 441 G C 0.253 175.118 174.900 -0.059 0.000 0.989 441 G CA 0.024 45.071 45.100 -0.088 0.000 0.676 441 G HN 0.741 nan 8.290 nan 0.000 0.522 442 G N -2.308 106.466 108.800 -0.044 0.000 2.356 442 G HA2 0.546 4.512 3.960 0.011 0.000 0.288 442 G HA3 0.546 4.512 3.960 0.011 0.000 0.288 442 G C -0.786 174.109 174.900 -0.009 0.000 1.302 442 G CA 0.617 45.719 45.100 0.004 0.000 0.887 442 G HN 2.051 nan 8.290 nan 0.000 0.521 443 C N 0.798 120.127 119.300 0.048 0.000 3.050 443 C HA 0.680 5.147 4.460 0.011 0.000 0.416 443 C C -2.834 172.131 174.990 -0.043 0.000 0.994 443 C CA -0.878 58.128 59.018 -0.020 0.000 1.222 443 C CB 0.987 28.655 27.740 -0.120 0.000 1.612 443 C HN 0.669 nan 8.230 nan 0.000 0.550 444 P HA 0.468 nan 4.420 nan 0.000 0.271 444 P C -0.710 176.485 177.300 -0.175 0.000 1.233 444 P CA 0.498 63.251 63.100 -0.578 0.000 0.764 444 P CB 0.803 32.049 31.700 -0.757 0.000 0.825 445 A N 2.460 125.231 122.820 -0.081 0.000 2.488 445 A HA 0.449 4.776 4.320 0.011 0.000 0.298 445 A C -1.185 176.437 177.584 0.065 0.000 1.044 445 A CA -0.493 51.585 52.037 0.068 0.000 0.693 445 A CB 1.236 20.394 19.000 0.264 0.000 1.272 445 A HN 0.393 nan 8.150 nan 0.000 0.402 446 D N 2.016 122.444 120.400 0.046 0.000 2.485 446 D HA 0.127 4.774 4.640 0.011 0.000 0.221 446 D C 0.832 177.250 176.300 0.197 0.000 1.112 446 D CA -0.446 53.617 54.000 0.104 0.000 0.911 446 D CB 0.298 41.104 40.800 0.009 0.000 1.019 446 D HN 0.615 nan 8.370 nan 0.000 0.516 447 W N 4.122 125.454 121.300 0.054 0.000 2.290 447 W HA -0.354 4.313 4.660 0.012 0.000 0.318 447 W C 2.011 178.564 176.519 0.055 0.000 1.248 447 W CA 2.587 59.953 57.345 0.036 0.000 1.263 447 W CB -0.013 29.447 29.460 0.001 0.000 1.147 447 W HN 0.544 nan 8.180 nan 0.000 0.494 448 A N -1.303 121.795 122.820 0.463 0.000 1.978 448 A HA -0.223 4.104 4.320 0.011 0.000 0.220 448 A C 1.544 179.194 177.584 0.110 0.000 1.170 448 A CA 1.733 53.960 52.037 0.316 0.000 0.636 448 A CB -1.358 17.848 19.000 0.344 0.000 0.810 448 A HN 0.544 nan 8.150 nan 0.000 0.448 449 W N -0.739 120.532 121.300 -0.048 0.000 2.640 449 W HA 0.146 4.812 4.660 0.011 0.000 0.268 449 W C 1.912 178.313 176.519 -0.197 0.000 1.263 449 W CA 0.065 57.355 57.345 -0.092 0.000 1.344 449 W CB -0.066 29.367 29.460 -0.046 0.000 1.093 449 W HN 0.152 nan 8.180 nan 0.000 0.603 450 I N -0.250 120.275 120.570 -0.076 0.000 2.286 450 I HA -0.087 4.090 4.170 0.011 0.000 0.245 450 I C 0.719 176.626 176.117 -0.351 0.000 1.104 450 I CA 0.777 61.896 61.300 -0.302 0.000 1.397 450 I CB -1.534 36.197 38.000 -0.448 0.000 1.072 450 I HN -0.417 nan 8.210 nan 0.000 0.417 451 V N 3.964 123.582 119.914 -0.492 0.000 2.529 451 V HA 0.046 4.173 4.120 0.011 0.000 0.292 451 V C -1.880 174.033 176.094 -0.302 0.000 1.028 451 V CA -0.927 61.078 62.300 -0.492 0.000 1.074 451 V CB 0.055 31.342 31.823 -0.894 0.000 0.958 451 V HN 0.134 nan 8.190 nan 0.000 0.481 452 P HA 0.156 nan 4.420 nan 0.000 0.269 452 P C -2.017 175.149 177.300 -0.223 0.000 1.215 452 P CA -1.055 61.914 63.100 -0.217 0.000 0.780 452 P CB 0.038 31.609 31.700 -0.215 0.000 0.898 453 P HA -0.008 nan 4.420 nan 0.000 0.223 453 P C 0.099 177.281 177.300 -0.196 0.000 1.151 453 P CA 1.141 64.117 63.100 -0.206 0.000 0.787 453 P CB -0.092 31.479 31.700 -0.215 0.000 0.788 454 I N -7.442 112.971 120.570 -0.262 0.000 2.647 454 I HA 0.501 4.678 4.170 0.011 0.000 0.295 454 I C -0.267 175.713 176.117 -0.227 0.000 1.078 454 I CA -1.140 60.021 61.300 -0.230 0.000 1.048 454 I CB 2.262 40.111 38.000 -0.251 0.000 1.239 454 I HN -0.354 nan 8.210 nan 0.000 0.421 455 S N 2.579 118.206 115.700 -0.123 0.000 3.635 455 S HA -0.178 4.298 4.470 0.011 0.000 0.328 455 S C 1.337 175.883 174.600 -0.091 0.000 1.135 455 S CA 0.764 58.927 58.200 -0.063 0.000 0.942 455 S CB -1.768 61.460 63.200 0.046 0.000 0.930 455 S HN 1.311 nan 8.310 nan 0.000 0.512 456 G N 2.664 111.389 108.800 -0.125 0.000 2.721 456 G HA2 -0.353 3.614 3.960 0.011 0.000 0.218 456 G HA3 -0.353 3.614 3.960 0.011 0.000 0.218 456 G C 1.525 176.286 174.900 -0.233 0.000 1.265 456 G CA 1.882 46.916 45.100 -0.110 0.000 0.796 456 G HN 1.420 nan 8.290 nan 0.000 0.620 457 S N 0.458 115.720 115.700 -0.731 0.000 2.500 457 S HA 0.067 4.544 4.470 0.011 0.000 0.239 457 S C 2.194 176.721 174.600 -0.120 0.000 0.989 457 S CA 1.136 58.759 58.200 -0.961 0.000 0.951 457 S CB -0.295 62.147 63.200 -1.264 0.000 0.759 457 S HN 0.345 nan 8.310 nan 0.000 0.523 458 L N 1.742 122.941 121.223 -0.041 0.000 2.478 458 L HA 0.123 4.469 4.340 0.011 0.000 0.223 458 L C 1.387 178.372 176.870 0.192 0.000 1.140 458 L CA 0.634 55.541 54.840 0.112 0.000 0.842 458 L CB -0.952 41.197 42.059 0.150 0.000 0.953 458 L HN 0.498 nan 8.230 nan 0.000 0.452 459 T N -4.168 110.474 114.554 0.146 0.000 2.929 459 T HA 0.303 4.660 4.350 0.011 0.000 0.284 459 T C -1.639 173.220 174.700 0.265 0.000 1.014 459 T CA -2.031 60.169 62.100 0.167 0.000 1.051 459 T CB 1.907 70.810 68.868 0.059 0.000 1.028 459 T HN -0.192 nan 8.240 nan 0.000 0.485 460 P HA -0.087 nan 4.420 nan 0.000 0.220 460 P C 1.765 179.275 177.300 0.351 0.000 1.148 460 P CA 1.089 64.388 63.100 0.331 0.000 0.803 460 P CB -0.326 31.508 31.700 0.225 0.000 0.782 461 V N -3.809 116.250 119.914 0.241 0.000 2.759 461 V HA -0.164 3.963 4.120 0.011 0.000 0.256 461 V C 2.350 178.533 176.094 0.147 0.000 1.080 461 V CA 1.078 63.491 62.300 0.188 0.000 1.101 461 V CB -2.231 29.637 31.823 0.075 0.000 0.698 461 V HN -0.105 nan 8.190 nan 0.000 0.477 462 F N 1.738 121.659 119.950 -0.048 0.000 2.216 462 F HA -0.135 4.398 4.527 0.011 0.000 0.300 462 F C 2.351 178.208 175.800 0.096 0.000 1.085 462 F CA 2.055 60.017 58.000 -0.063 0.000 1.326 462 F CB -0.177 38.676 39.000 -0.245 0.000 1.027 462 F HN 0.301 nan 8.300 nan 0.000 0.497 463 H N -1.065 118.318 119.070 0.521 0.000 2.539 463 H HA 0.125 4.688 4.556 0.011 0.000 0.269 463 H C 0.224 175.786 175.328 0.390 0.000 0.980 463 H CA 0.088 56.398 56.048 0.437 0.000 1.152 463 H CB -0.061 29.950 29.762 0.415 0.000 1.407 463 H HN 0.237 nan 8.280 nan 0.000 0.564 464 Q N 2.127 122.193 119.800 0.443 0.000 2.340 464 Q HA 0.156 4.503 4.340 0.011 0.000 0.259 464 Q C -0.485 175.749 176.000 0.390 0.000 0.964 464 Q CA -0.374 55.653 55.803 0.372 0.000 0.900 464 Q CB 0.781 29.706 28.738 0.312 0.000 1.228 464 Q HN 0.254 nan 8.270 nan 0.000 0.449 465 E N 3.215 123.597 120.200 0.302 0.000 2.390 465 E HA 0.300 4.656 4.350 0.011 0.000 0.261 465 E C -0.485 176.257 176.600 0.236 0.000 1.076 465 E CA 0.194 56.725 56.400 0.218 0.000 0.905 465 E CB 0.833 30.642 29.700 0.181 0.000 0.984 465 E HN 0.589 nan 8.360 nan 0.000 0.427 466 M N 1.330 121.062 119.600 0.221 0.000 2.433 466 M HA 0.306 4.792 4.480 0.011 0.000 0.290 466 M C -1.277 175.125 176.300 0.171 0.000 1.173 466 M CA -0.875 54.561 55.300 0.227 0.000 0.905 466 M CB 2.401 35.194 32.600 0.322 0.000 1.692 466 M HN 0.159 nan 8.290 nan 0.000 0.462 467 V N 1.927 121.945 119.914 0.173 0.000 2.472 467 V HA 0.438 4.564 4.120 0.011 0.000 0.290 467 V C -0.483 175.698 176.094 0.146 0.000 1.037 467 V CA -0.647 61.779 62.300 0.210 0.000 0.908 467 V CB 1.632 33.653 31.823 0.329 0.000 0.985 467 V HN 0.889 nan 8.190 nan 0.000 0.454 468 N N 2.934 121.719 118.700 0.143 0.000 2.342 468 N HA 0.714 5.460 4.740 0.011 0.000 0.293 468 N C -1.776 173.796 175.510 0.102 0.000 1.026 468 N CA -0.483 52.558 53.050 -0.016 0.000 0.857 468 N CB 1.873 40.372 38.487 0.020 0.000 1.256 468 N HN 0.742 nan 8.380 nan 0.000 0.484 469 Y N 0.733 121.053 120.300 0.032 0.000 2.641 469 Y HA 0.473 5.030 4.550 0.011 0.000 0.333 469 Y C -1.597 174.309 175.900 0.009 0.000 1.174 469 Y CA -1.207 56.907 58.100 0.024 0.000 1.057 469 Y CB 0.315 38.794 38.460 0.032 0.000 1.322 469 Y HN 0.157 nan 8.280 nan 0.000 0.457 470 I N 3.500 124.169 120.570 0.164 0.000 2.371 470 I HA 0.378 4.555 4.170 0.011 0.000 0.290 470 I C -0.423 175.774 176.117 0.132 0.000 1.028 470 I CA -0.257 61.090 61.300 0.078 0.000 1.345 470 I CB 0.740 38.769 38.000 0.049 0.000 1.407 470 I HN 0.533 nan 8.210 nan 0.000 0.501 471 L N 4.926 126.195 121.223 0.077 0.000 2.362 471 L HA 0.584 4.930 4.340 0.011 0.000 0.271 471 L C -0.074 176.813 176.870 0.029 0.000 1.002 471 L CA -0.563 54.330 54.840 0.088 0.000 0.818 471 L CB 2.099 44.216 42.059 0.096 0.000 1.298 471 L HN 0.535 nan 8.230 nan 0.000 0.420 472 S N 2.504 118.230 115.700 0.043 0.000 2.501 472 S HA 0.627 5.104 4.470 0.011 0.000 0.301 472 S C -2.512 172.125 174.600 0.061 0.000 1.096 472 S CA -1.430 56.784 58.200 0.023 0.000 1.063 472 S CB 1.766 64.990 63.200 0.039 0.000 1.042 472 S HN 0.248 nan 8.310 nan 0.000 0.494 473 P HA 0.351 nan 4.420 nan 0.000 0.267 473 P C -1.238 175.968 177.300 -0.156 0.000 1.201 473 P CA 0.106 63.150 63.100 -0.093 0.000 0.775 473 P CB 0.466 32.083 31.700 -0.137 0.000 0.854 474 A N 1.327 124.005 122.820 -0.237 0.000 2.601 474 A HA 0.663 4.990 4.320 0.011 0.000 0.291 474 A C -1.729 175.646 177.584 -0.348 0.000 1.075 474 A CA -0.502 51.396 52.037 -0.232 0.000 0.671 474 A CB 0.722 19.658 19.000 -0.107 0.000 1.277 474 A HN 0.318 nan 8.150 nan 0.000 0.417 475 F N 1.743 121.627 119.950 -0.110 0.000 2.404 475 F HA 0.623 5.156 4.527 0.010 0.000 0.354 475 F C 0.877 176.578 175.800 -0.166 0.000 1.122 475 F CA -0.273 57.665 58.000 -0.103 0.000 1.080 475 F CB 1.495 40.422 39.000 -0.122 0.000 1.131 475 F HN 0.417 nan 8.300 nan 0.000 0.471 476 R N 2.101 122.619 120.500 0.031 0.000 2.873 476 R HA 0.416 4.763 4.340 0.011 0.000 0.264 476 R C -1.247 175.035 176.300 -0.030 0.000 1.026 476 R CA -1.210 54.849 56.100 -0.068 0.000 1.002 476 R CB 1.090 31.380 30.300 -0.016 0.000 1.174 476 R HN 0.435 nan 8.270 nan 0.000 0.488 477 Y N 1.007 121.325 120.300 0.030 0.000 2.301 477 Y HA 0.209 4.766 4.550 0.011 0.000 0.328 477 Y C 0.869 176.765 175.900 -0.006 0.000 1.242 477 Y CA -0.171 57.937 58.100 0.013 0.000 1.323 477 Y CB 0.880 39.337 38.460 -0.006 0.000 1.266 477 Y HN 0.364 nan 8.280 nan 0.000 0.527 478 Q N 1.685 121.573 119.800 0.146 0.000 2.359 478 Q HA 0.646 4.992 4.340 0.011 0.000 0.274 478 Q C -3.016 172.944 176.000 -0.065 0.000 1.074 478 Q CA -2.395 53.425 55.803 0.030 0.000 0.810 478 Q CB 1.751 30.499 28.738 0.017 0.000 1.342 478 Q HN 0.329 nan 8.270 nan 0.000 0.427 479 P HA 0.013 nan 4.420 nan 0.000 0.267 479 P C -0.855 176.225 177.300 -0.367 0.000 1.201 479 P CA 0.060 63.029 63.100 -0.219 0.000 0.775 479 P CB 0.425 32.015 31.700 -0.185 0.000 0.854 480 D N 2.801 122.841 120.400 -0.601 0.000 2.414 480 D HA 0.034 4.681 4.640 0.011 0.000 0.242 480 D C -1.679 174.019 176.300 -1.002 0.000 1.129 480 D CA -0.666 52.699 54.000 -1.059 0.000 0.885 480 D CB 0.285 39.930 40.800 -1.924 0.000 1.198 480 D HN 0.293 nan 8.370 nan 0.000 0.437 481 P HA 0.098 nan 4.420 nan 0.000 0.225 481 P C -0.974 175.997 177.300 -0.549 0.000 1.768 481 P CA -0.150 62.542 63.100 -0.680 0.000 0.943 481 P CB -0.705 30.564 31.700 -0.717 0.000 1.936 482 W N 0.000 121.057 121.300 -0.405 0.000 2.388 482 W HA 0.000 4.666 4.660 0.011 0.000 0.303 482 W CA 0.000 57.205 57.345 -0.233 0.000 1.226 482 W CB 0.000 29.287 29.460 -0.289 0.000 1.126 482 W HN 0.000 nan 8.180 nan 0.000 0.535