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 3n6e_1_A DATA FIRST_RESID 67 DATA SEQUENCE GPKFPRVKNW ELGSITYDTL CAQSQQDGPC TPRRCLGSLV LPRXXXXXXX DATA SEQUENCE XXXXPAEQLL SQARDFINQY YSSIKRSGSQ AHEERLQEVE AEVASTGTYH DATA SEQUENCE LRESELVFGA KQAWRNAPRC VGRIQWGKLQ VFDARDCSSA QEMFTYICNH DATA SEQUENCE IKYATNRGNL RSAITVFPQR APGRGDFRIW NSQLVRYAGY RQQDGSVRGD DATA SEQUENCE PANVEITELC IQHGWTPGNG RFDVLPLLLQ APDEAPELFV LPPELVLEVP DATA SEQUENCE LEHPTLEWFA ALGLRWYALP AVSNMLLEIG GLEFSAAPFS GWYMSTEIGT DATA SEQUENCE RDLCDPHRYN ILEDVAVCMD LDTRTTSSLW KDKAAVEINL AVLHSFQLAK DATA SEQUENCE VTIVDHHAAT VSFMKHLDNE QKARGGCPAD WAWIVPPISG SLTPVFHQEM DATA SEQUENCE VNYILSPAFR YQPDPW VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 67 G HA2 0.000 nan 3.960 nan 0.000 0.244 67 G HA3 0.000 3.965 3.960 0.009 0.000 0.244 67 G C 0.000 174.839 174.900 -0.101 0.000 0.946 67 G CA 0.000 45.084 45.100 -0.027 0.000 0.502 68 P HA 0.275 nan 4.420 nan 0.000 0.266 68 P C -0.232 177.015 177.300 -0.088 0.000 1.195 68 P CA -0.006 62.945 63.100 -0.249 0.000 0.768 68 P CB 0.552 31.874 31.700 -0.631 0.000 0.838 69 K N 2.510 122.820 120.400 -0.151 0.000 3.006 69 K HA 0.252 4.577 4.320 0.009 0.000 0.262 69 K C -0.655 175.563 176.600 -0.636 0.000 1.289 69 K CA 0.114 56.206 56.287 -0.325 0.000 1.245 69 K CB -0.481 31.789 32.500 -0.383 0.000 1.614 69 K HN 0.396 nan 8.250 nan 0.000 0.322 70 F N -0.242 119.731 119.950 0.040 0.000 2.645 70 F HA 0.287 4.819 4.527 0.009 0.000 0.310 70 F C -2.260 173.643 175.800 0.170 0.000 1.102 70 F CA -2.814 55.233 58.000 0.077 0.000 0.952 70 F CB 1.170 40.216 39.000 0.076 0.000 1.326 70 F HN -0.014 nan 8.300 nan 0.000 0.456 71 P HA 0.033 nan 4.420 nan 0.000 0.261 71 P C -0.757 176.645 177.300 0.171 0.000 1.183 71 P CA -0.034 63.179 63.100 0.189 0.000 0.761 71 P CB 0.462 32.242 31.700 0.133 0.000 0.785 72 R N 3.064 123.593 120.500 0.048 0.000 2.308 72 R HA 0.416 4.761 4.340 0.009 0.000 0.305 72 R C -1.312 174.877 176.300 -0.186 0.000 1.053 72 R CA -0.494 55.425 56.100 -0.303 0.000 0.957 72 R CB 0.582 30.709 30.300 -0.288 0.000 1.022 72 R HN 0.230 nan 8.270 nan 0.000 0.461 73 V N 4.984 124.752 119.914 -0.244 0.000 2.483 73 V HA 0.328 4.453 4.120 0.009 0.000 0.297 73 V C -0.448 175.566 176.094 -0.134 0.000 1.027 73 V CA -0.802 61.437 62.300 -0.101 0.000 0.855 73 V CB 1.541 33.342 31.823 -0.038 0.000 0.995 73 V HN 0.737 nan 8.190 nan 0.000 0.424 74 K N 3.877 124.221 120.400 -0.093 0.000 2.207 74 K HA 0.441 4.766 4.320 0.009 0.000 0.255 74 K C -0.419 176.121 176.600 -0.099 0.000 0.941 74 K CA -0.636 55.524 56.287 -0.212 0.000 0.825 74 K CB 1.394 33.610 32.500 -0.474 0.000 1.119 74 K HN 0.703 nan 8.250 nan 0.000 0.430 75 N N 4.057 122.689 118.700 -0.114 0.000 2.422 75 N HA 0.090 4.835 4.740 0.009 0.000 0.266 75 N C -0.375 175.118 175.510 -0.027 0.000 1.007 75 N CA -0.291 52.783 53.050 0.040 0.000 0.941 75 N CB 0.519 39.044 38.487 0.065 0.000 1.115 75 N HN 0.702 nan 8.380 nan 0.000 0.492 76 W N 2.091 123.472 121.300 0.135 0.000 3.003 76 W HA 0.160 4.825 4.660 0.009 0.000 0.257 76 W C 2.076 178.642 176.519 0.079 0.000 1.308 76 W CA -0.161 57.254 57.345 0.117 0.000 1.529 76 W CB 0.339 29.894 29.460 0.158 0.000 1.115 76 W HN 0.671 nan 8.180 nan 0.000 0.659 77 E N 0.447 120.787 120.200 0.235 0.000 2.076 77 E HA -0.125 4.230 4.350 0.009 0.000 0.190 77 E C 1.732 178.358 176.600 0.043 0.000 0.979 77 E CA 1.084 57.517 56.400 0.054 0.000 0.807 77 E CB -0.193 29.501 29.700 -0.010 0.000 0.761 77 E HN 0.255 nan 8.360 nan 0.000 0.454 78 L N -1.122 120.126 121.223 0.041 0.000 2.515 78 L HA 0.297 4.642 4.340 0.009 0.000 0.223 78 L C 1.548 178.400 176.870 -0.030 0.000 1.079 78 L CA 0.454 55.298 54.840 0.007 0.000 0.857 78 L CB 0.598 42.666 42.059 0.014 0.000 1.050 78 L HN 0.446 nan 8.230 nan 0.000 0.476 79 G N 0.472 109.227 108.800 -0.075 0.000 2.179 79 G HA2 -0.301 3.664 3.960 0.009 0.000 0.260 79 G HA3 -0.301 3.664 3.960 0.009 0.000 0.260 79 G C 0.382 175.187 174.900 -0.159 0.000 0.977 79 G CA 0.419 45.429 45.100 -0.150 0.000 0.641 79 G HN 0.446 nan 8.290 nan 0.000 0.533 80 S N 0.169 115.798 115.700 -0.117 0.000 2.601 80 S HA 0.790 5.265 4.470 0.009 0.000 0.271 80 S C 0.089 174.606 174.600 -0.139 0.000 1.305 80 S CA -0.705 57.434 58.200 -0.101 0.000 1.022 80 S CB 2.026 65.192 63.200 -0.057 0.000 0.940 80 S HN 0.462 nan 8.310 nan 0.000 0.525 81 I N 2.245 122.737 120.570 -0.131 0.000 2.569 81 I HA 0.569 4.744 4.170 0.009 0.000 0.296 81 I C 0.416 176.439 176.117 -0.157 0.000 1.028 81 I CA -0.253 60.936 61.300 -0.184 0.000 1.082 81 I CB 1.587 39.469 38.000 -0.196 0.000 1.264 81 I HN 1.059 nan 8.210 nan 0.000 0.429 82 T N 1.896 116.318 114.554 -0.219 0.000 2.865 82 T HA 0.701 5.056 4.350 0.009 0.000 0.294 82 T C -1.294 173.202 174.700 -0.341 0.000 1.119 82 T CA -0.685 61.321 62.100 -0.157 0.000 1.007 82 T CB 1.901 70.731 68.868 -0.064 0.000 1.225 82 T HN 0.255 nan 8.240 nan 0.000 0.515 83 Y N 0.282 120.572 120.300 -0.016 0.000 2.364 83 Y HA 0.468 5.023 4.550 0.009 0.000 0.340 83 Y C 0.034 175.907 175.900 -0.046 0.000 0.975 83 Y CA -0.925 57.175 58.100 -0.000 0.000 1.089 83 Y CB 1.698 40.164 38.460 0.011 0.000 1.192 83 Y HN 0.712 nan 8.280 nan 0.000 0.454 84 D N 2.091 122.563 120.400 0.120 0.000 2.339 84 D HA 0.063 4.709 4.640 0.009 0.000 0.241 84 D C 0.754 177.023 176.300 -0.051 0.000 1.183 84 D CA 0.118 54.144 54.000 0.043 0.000 0.859 84 D CB 1.251 42.108 40.800 0.095 0.000 1.067 84 D HN 0.797 nan 8.370 nan 0.000 0.484 85 T N 1.159 115.564 114.554 -0.248 0.000 3.037 85 T HA -0.056 4.299 4.350 0.009 0.000 0.251 85 T C 1.839 176.405 174.700 -0.223 0.000 1.079 85 T CA -0.205 61.586 62.100 -0.515 0.000 1.067 85 T CB 0.080 68.474 68.868 -0.790 0.000 0.948 85 T HN 0.263 nan 8.240 nan 0.000 0.496 86 L N 2.391 123.529 121.223 -0.142 0.000 2.141 86 L HA 0.066 4.411 4.340 0.009 0.000 0.209 86 L C 2.617 179.353 176.870 -0.222 0.000 1.094 86 L CA 1.194 55.983 54.840 -0.085 0.000 0.763 86 L CB -0.931 41.159 42.059 0.051 0.000 0.908 86 L HN 0.657 nan 8.230 nan 0.000 0.437 87 C N -1.499 117.478 119.300 -0.538 0.000 2.409 87 C HA 0.032 4.497 4.460 0.009 0.000 0.284 87 C C 2.813 177.595 174.990 -0.345 0.000 1.354 87 C CA 0.143 58.577 59.018 -0.974 0.000 1.787 87 C CB -2.235 24.902 27.740 -1.005 0.000 1.900 87 C HN 0.585 nan 8.230 nan 0.000 0.520 88 A N 0.297 123.045 122.820 -0.120 0.000 2.024 88 A HA -0.147 4.179 4.320 0.009 0.000 0.220 88 A C 2.253 179.830 177.584 -0.012 0.000 1.164 88 A CA 1.706 53.744 52.037 0.001 0.000 0.643 88 A CB -0.466 18.608 19.000 0.124 0.000 0.806 88 A HN 0.683 nan 8.150 nan 0.000 0.451 89 Q N 0.088 119.872 119.800 -0.026 0.000 2.472 89 Q HA 0.065 4.411 4.340 0.009 0.000 0.208 89 Q C 0.810 176.831 176.000 0.035 0.000 0.958 89 Q CA 0.372 56.184 55.803 0.016 0.000 0.932 89 Q CB -0.500 28.258 28.738 0.033 0.000 1.007 89 Q HN 0.502 nan 8.270 nan 0.000 0.508 90 S N 1.304 117.015 115.700 0.019 0.000 2.498 90 S HA 0.006 4.482 4.470 0.009 0.000 0.281 90 S C 0.799 175.428 174.600 0.049 0.000 1.265 90 S CA -0.035 58.204 58.200 0.066 0.000 1.071 90 S CB 0.368 63.614 63.200 0.076 0.000 0.894 90 S HN 0.101 nan 8.310 nan 0.000 0.491 91 Q N 2.580 122.414 119.800 0.057 0.000 2.219 91 Q HA 0.247 4.592 4.340 0.009 0.000 0.209 91 Q C -0.263 175.762 176.000 0.041 0.000 0.854 91 Q CA 0.099 55.929 55.803 0.045 0.000 0.960 91 Q CB 0.699 29.465 28.738 0.047 0.000 1.116 91 Q HN 0.775 nan 8.270 nan 0.000 0.500 92 Q N 0.761 120.590 119.800 0.048 0.000 2.305 92 Q HA 0.245 4.590 4.340 0.009 0.000 0.271 92 Q C -1.555 174.474 176.000 0.048 0.000 1.046 92 Q CA -0.425 55.403 55.803 0.042 0.000 0.798 92 Q CB 1.437 30.197 28.738 0.036 0.000 1.286 92 Q HN -0.143 nan 8.270 nan 0.000 0.435 93 D N 2.395 122.818 120.400 0.039 0.000 2.350 93 D HA 0.360 5.005 4.640 0.009 0.000 0.249 93 D C 0.259 176.585 176.300 0.043 0.000 1.119 93 D CA 0.306 54.330 54.000 0.040 0.000 0.886 93 D CB 1.339 42.157 40.800 0.030 0.000 1.195 93 D HN 0.667 nan 8.370 nan 0.000 0.437 94 G N 1.260 110.091 108.800 0.052 0.000 2.510 94 G HA2 0.337 4.302 3.960 0.009 0.000 0.280 94 G HA3 0.337 4.302 3.960 0.009 0.000 0.280 94 G C -1.470 173.455 174.900 0.042 0.000 1.386 94 G CA -0.623 44.507 45.100 0.049 0.000 1.047 94 G HN 0.370 nan 8.290 nan 0.000 0.527 95 P HA 0.204 nan 4.420 nan 0.000 0.255 95 P C 0.088 177.409 177.300 0.035 0.000 1.248 95 P CA -0.131 62.991 63.100 0.037 0.000 0.807 95 P CB 0.136 31.860 31.700 0.040 0.000 1.150 96 C N 0.738 120.061 119.300 0.038 0.000 2.459 96 C HA 0.645 5.111 4.460 0.009 0.000 0.374 96 C C 1.024 176.030 174.990 0.028 0.000 1.241 96 C CA 0.067 59.105 59.018 0.034 0.000 2.352 96 C CB 1.095 28.859 27.740 0.040 0.000 2.490 96 C HN 0.368 nan 8.230 nan 0.000 0.583 97 T N -1.144 113.424 114.554 0.022 0.000 2.887 97 T HA 0.451 4.806 4.350 0.009 0.000 0.292 97 T C -2.297 172.412 174.700 0.015 0.000 1.087 97 T CA -1.197 60.914 62.100 0.018 0.000 1.009 97 T CB 1.203 70.079 68.868 0.014 0.000 1.203 97 T HN 0.283 nan 8.240 nan 0.000 0.518 98 P HA -0.005 nan 4.420 nan 0.000 0.217 98 P C 1.423 178.728 177.300 0.007 0.000 1.148 98 P CA 0.965 64.070 63.100 0.009 0.000 0.828 98 P CB 0.108 31.811 31.700 0.006 0.000 0.783 99 R N -0.975 119.530 120.500 0.007 0.000 2.119 99 R HA 0.038 4.383 4.340 0.009 0.000 0.222 99 R C 0.838 177.142 176.300 0.006 0.000 1.088 99 R CA 0.717 56.821 56.100 0.006 0.000 0.984 99 R CB 0.040 30.343 30.300 0.006 0.000 0.884 99 R HN 0.208 nan 8.270 nan 0.000 0.447 100 R N -0.155 120.351 120.500 0.009 0.000 2.561 100 R HA 0.141 4.487 4.340 0.009 0.000 0.266 100 R C -1.616 174.693 176.300 0.014 0.000 1.091 100 R CA -0.690 55.416 56.100 0.010 0.000 0.927 100 R CB 0.245 30.551 30.300 0.010 0.000 1.240 100 R HN 0.005 nan 8.270 nan 0.000 0.449 101 C N 4.027 123.335 119.300 0.013 0.000 2.415 101 C HA 0.514 4.979 4.460 0.009 0.000 0.369 101 C C 0.364 175.369 174.990 0.026 0.000 1.279 101 C CA -0.515 58.514 59.018 0.019 0.000 1.886 101 C CB -0.574 27.173 27.740 0.012 0.000 2.468 101 C HN 0.688 nan 8.230 nan 0.000 0.553 102 L N 6.156 127.400 121.223 0.035 0.000 3.110 102 L HA 0.349 4.694 4.340 0.009 0.000 0.266 102 L C 1.936 178.841 176.870 0.059 0.000 1.257 102 L CA 0.710 55.575 54.840 0.043 0.000 1.038 102 L CB -0.127 41.955 42.059 0.039 0.000 1.395 102 L HN 1.035 nan 8.230 nan 0.000 0.566 103 G N -0.667 108.171 108.800 0.063 0.000 2.448 103 G HA2 -0.245 3.720 3.960 0.009 0.000 0.219 103 G HA3 -0.245 3.720 3.960 0.009 0.000 0.219 103 G C 1.495 176.469 174.900 0.124 0.000 1.127 103 G CA 1.085 46.236 45.100 0.086 0.000 0.766 103 G HN 0.512 nan 8.290 nan 0.000 0.552 104 S N -0.255 115.515 115.700 0.116 0.000 2.593 104 S HA 0.293 4.769 4.470 0.009 0.000 0.217 104 S C 0.922 175.616 174.600 0.157 0.000 0.966 104 S CA -0.453 57.837 58.200 0.150 0.000 0.914 104 S CB -0.101 63.165 63.200 0.110 0.000 0.776 104 S HN 0.058 nan 8.310 nan 0.000 0.523 105 L N 2.557 123.855 121.223 0.125 0.000 2.410 105 L HA 0.186 4.531 4.340 0.009 0.000 0.273 105 L C 1.535 178.497 176.870 0.154 0.000 1.144 105 L CA -0.053 54.855 54.840 0.112 0.000 0.863 105 L CB 1.023 43.127 42.059 0.074 0.000 1.140 105 L HN 0.124 nan 8.230 nan 0.000 0.463 106 V N 5.148 125.163 119.914 0.168 0.000 2.270 106 V HA -0.172 3.953 4.120 0.009 0.000 0.245 106 V C 0.961 177.121 176.094 0.109 0.000 1.043 106 V CA 1.347 63.783 62.300 0.227 0.000 1.014 106 V CB -0.152 31.802 31.823 0.219 0.000 0.645 106 V HN 0.539 nan 8.190 nan 0.000 0.447 107 L N 2.640 123.877 121.223 0.023 0.000 2.324 107 L HA 0.442 4.788 4.340 0.009 0.000 0.274 107 L C -2.528 174.361 176.870 0.031 0.000 1.012 107 L CA -1.474 53.359 54.840 -0.013 0.000 0.859 107 L CB 1.073 43.059 42.059 -0.122 0.000 1.224 107 L HN 0.175 nan 8.230 nan 0.000 0.429 108 P HA 0.383 nan 4.420 nan 0.000 0.288 108 P C -0.416 176.908 177.300 0.039 0.000 1.267 108 P CA -0.757 62.371 63.100 0.047 0.000 0.815 108 P CB 1.513 33.245 31.700 0.053 0.000 0.989 122 A N 0.987 123.813 122.820 0.011 0.000 2.067 122 A HA -0.135 4.191 4.320 0.009 0.000 0.219 122 A C 1.682 179.273 177.584 0.012 0.000 1.158 122 A CA 2.090 54.136 52.037 0.015 0.000 0.661 122 A CB -0.352 18.657 19.000 0.013 0.000 0.801 122 A HN 0.688 nan 8.150 nan 0.000 0.452 123 E N -0.662 119.543 120.200 0.009 0.000 2.028 123 E HA -0.206 4.149 4.350 0.009 0.000 0.191 123 E C 2.165 178.771 176.600 0.011 0.000 0.988 123 E CA 1.554 57.959 56.400 0.007 0.000 0.799 123 E CB -0.243 29.461 29.700 0.006 0.000 0.755 123 E HN 0.683 nan 8.360 nan 0.000 0.447 124 Q N 0.553 120.361 119.800 0.014 0.000 2.119 124 Q HA -0.058 4.287 4.340 0.009 0.000 0.201 124 Q C 2.016 178.033 176.000 0.027 0.000 0.972 124 Q CA 1.006 56.820 55.803 0.018 0.000 0.847 124 Q CB -0.168 28.578 28.738 0.014 0.000 0.903 124 Q HN 0.365 nan 8.270 nan 0.000 0.433 125 L N -0.678 120.563 121.223 0.030 0.000 2.056 125 L HA -0.132 4.214 4.340 0.009 0.000 0.207 125 L C 1.924 178.826 176.870 0.054 0.000 1.078 125 L CA 0.902 55.774 54.840 0.053 0.000 0.749 125 L CB -0.262 41.833 42.059 0.060 0.000 0.901 125 L HN 0.344 nan 8.230 nan 0.000 0.433 126 L N -0.531 120.705 121.223 0.022 0.000 2.056 126 L HA -0.184 4.161 4.340 0.009 0.000 0.207 126 L C 2.866 179.736 176.870 -0.001 0.000 1.078 126 L CA 2.074 56.907 54.840 -0.011 0.000 0.749 126 L CB -0.626 41.421 42.059 -0.019 0.000 0.901 126 L HN 0.543 nan 8.230 nan 0.000 0.433 127 S N -1.912 113.798 115.700 0.018 0.000 2.383 127 S HA -0.226 4.250 4.470 0.009 0.000 0.227 127 S C 1.894 176.528 174.600 0.056 0.000 1.026 127 S CA 1.024 59.241 58.200 0.029 0.000 0.981 127 S CB -0.495 62.721 63.200 0.025 0.000 0.818 127 S HN 0.584 nan 8.310 nan 0.000 0.472 128 Q N 0.908 120.748 119.800 0.068 0.000 2.119 128 Q HA 0.088 4.434 4.340 0.009 0.000 0.201 128 Q C 2.617 178.713 176.000 0.160 0.000 0.972 128 Q CA 1.311 57.175 55.803 0.102 0.000 0.847 128 Q CB -0.488 28.301 28.738 0.085 0.000 0.903 128 Q HN 0.777 nan 8.270 nan 0.000 0.433 129 A N 1.264 124.163 122.820 0.131 0.000 1.877 129 A HA -0.199 4.127 4.320 0.009 0.000 0.216 129 A C 1.983 179.641 177.584 0.123 0.000 1.186 129 A CA 1.265 53.378 52.037 0.127 0.000 0.620 129 A CB -0.435 18.454 19.000 -0.184 0.000 0.822 129 A HN 0.209 nan 8.150 nan 0.000 0.443 130 R N -0.552 119.979 120.500 0.051 0.000 2.103 130 R HA -0.215 4.130 4.340 0.009 0.000 0.242 130 R C 2.049 178.424 176.300 0.124 0.000 1.142 130 R CA 1.870 58.007 56.100 0.061 0.000 0.960 130 R CB -0.548 29.767 30.300 0.025 0.000 0.858 130 R HN 0.757 nan 8.270 nan 0.000 0.439 131 D N -0.053 120.430 120.400 0.140 0.000 2.097 131 D HA -0.207 4.438 4.640 0.009 0.000 0.195 131 D C 1.706 178.133 176.300 0.210 0.000 0.989 131 D CA 1.061 55.154 54.000 0.154 0.000 0.827 131 D CB -0.100 40.785 40.800 0.143 0.000 0.966 131 D HN 0.146 nan 8.370 nan 0.000 0.456 132 F N 0.895 120.934 119.950 0.149 0.000 2.102 132 F HA -0.116 4.416 4.527 0.008 0.000 0.298 132 F C 1.941 177.891 175.800 0.251 0.000 1.105 132 F CA 1.133 59.259 58.000 0.210 0.000 1.239 132 F CB -0.246 38.884 39.000 0.216 0.000 0.991 132 F HN 0.014 nan 8.300 nan 0.000 0.474 133 I N 0.949 121.563 120.570 0.074 0.000 2.286 133 I HA -0.304 3.872 4.170 0.009 0.000 0.248 133 I C 1.920 178.107 176.117 0.116 0.000 1.115 133 I CA 1.191 62.536 61.300 0.076 0.000 1.392 133 I CB -1.641 36.495 38.000 0.226 0.000 1.065 133 I HN 0.247 nan 8.210 nan 0.000 0.418 134 N N 0.960 119.735 118.700 0.125 0.000 2.120 134 N HA -0.182 4.563 4.740 0.009 0.000 0.188 134 N C 1.835 177.297 175.510 -0.080 0.000 1.024 134 N CA 1.070 54.160 53.050 0.065 0.000 0.852 134 N CB -0.354 38.214 38.487 0.134 0.000 1.003 134 N HN 0.497 nan 8.380 nan 0.000 0.424 135 Q N -0.585 119.180 119.800 -0.058 0.000 2.084 135 Q HA -0.180 4.165 4.340 0.009 0.000 0.202 135 Q C 1.764 177.547 176.000 -0.361 0.000 0.978 135 Q CA 1.276 57.047 55.803 -0.052 0.000 0.844 135 Q CB -0.270 28.575 28.738 0.179 0.000 0.898 135 Q HN 0.453 nan 8.270 nan 0.000 0.426 136 Y N 0.062 119.909 120.300 -0.756 0.000 2.114 136 Y HA -0.292 4.263 4.550 0.007 0.000 0.284 136 Y C 1.743 177.119 175.900 -0.874 0.000 1.143 136 Y CA 1.622 59.006 58.100 -1.195 0.000 1.135 136 Y CB -0.476 37.373 38.460 -1.018 0.000 0.980 136 Y HN 0.083 nan 8.280 nan 0.000 0.499 137 Y N -0.420 119.501 120.300 -0.631 0.000 2.293 137 Y HA -0.196 4.359 4.550 0.010 0.000 0.291 137 Y C 2.746 178.317 175.900 -0.548 0.000 1.137 137 Y CA 1.589 59.290 58.100 -0.665 0.000 1.202 137 Y CB -0.491 37.462 38.460 -0.845 0.000 0.990 137 Y HN 0.079 nan 8.280 nan 0.000 0.537 138 S N -0.585 114.908 115.700 -0.346 0.000 2.368 138 S HA -0.215 4.261 4.470 0.009 0.000 0.225 138 S C 2.244 176.678 174.600 -0.277 0.000 1.030 138 S CA 1.476 59.532 58.200 -0.240 0.000 0.999 138 S CB -0.582 62.529 63.200 -0.148 0.000 0.844 138 S HN 0.640 nan 8.310 nan 0.000 0.459 139 S N 2.196 117.642 115.700 -0.424 0.000 2.428 139 S HA -0.001 4.475 4.470 0.009 0.000 0.230 139 S C 1.618 175.985 174.600 -0.390 0.000 1.014 139 S CA 0.852 58.835 58.200 -0.363 0.000 0.957 139 S CB -0.755 62.153 63.200 -0.488 0.000 0.784 139 S HN 0.732 nan 8.310 nan 0.000 0.499 140 I N -3.031 117.200 120.570 -0.564 0.000 3.928 140 I HA 0.402 4.578 4.170 0.009 0.000 0.335 140 I C -0.251 175.699 176.117 -0.278 0.000 1.325 140 I CA -0.473 60.556 61.300 -0.451 0.000 1.107 140 I CB -0.059 37.554 38.000 -0.645 0.000 1.014 140 I HN -0.127 nan 8.210 nan 0.000 0.400 141 K N 1.774 122.036 120.400 -0.231 0.000 3.117 141 K HA -0.146 4.179 4.320 0.009 0.000 0.269 141 K C -0.066 176.479 176.600 -0.092 0.000 1.098 141 K CA 0.490 56.696 56.287 -0.135 0.000 0.785 141 K CB -1.702 30.739 32.500 -0.099 0.000 1.242 141 K HN 0.534 nan 8.250 nan 0.000 0.491 142 R N -0.241 120.207 120.500 -0.086 0.000 2.700 142 R HA 0.116 4.461 4.340 0.009 0.000 0.399 142 R C 0.054 176.378 176.300 0.041 0.000 1.115 142 R CA -0.254 55.857 56.100 0.018 0.000 1.058 142 R CB 0.851 31.220 30.300 0.114 0.000 1.389 142 R HN 0.142 nan 8.270 nan 0.000 0.582 143 S N -0.281 115.404 115.700 -0.025 0.000 2.510 143 S HA 0.363 4.838 4.470 0.009 0.000 0.279 143 S C 1.261 175.931 174.600 0.117 0.000 1.284 143 S CA 1.168 59.364 58.200 -0.008 0.000 1.059 143 S CB 0.455 63.628 63.200 -0.046 0.000 0.901 143 S HN 0.738 nan 8.310 nan 0.000 0.491 144 G N 3.254 112.242 108.800 0.313 0.000 2.175 144 G HA2 -0.272 3.694 3.960 0.009 0.000 0.244 144 G HA3 -0.272 3.694 3.960 0.009 0.000 0.244 144 G C 0.274 175.198 174.900 0.040 0.000 0.982 144 G CA 0.320 45.491 45.100 0.118 0.000 0.641 144 G HN 1.475 nan 8.290 nan 0.000 0.527 145 S N -0.510 115.228 115.700 0.065 0.000 2.624 145 S HA 0.488 4.963 4.470 0.009 0.000 0.263 145 S C 1.247 175.828 174.600 -0.032 0.000 1.287 145 S CA 0.648 58.858 58.200 0.017 0.000 0.990 145 S CB 1.286 64.511 63.200 0.043 0.000 0.950 145 S HN 0.385 nan 8.310 nan 0.000 0.561 146 Q N 0.469 120.252 119.800 -0.027 0.000 2.061 146 Q HA -0.130 4.215 4.340 0.009 0.000 0.204 146 Q C 2.573 178.537 176.000 -0.059 0.000 0.984 146 Q CA 1.670 57.447 55.803 -0.044 0.000 0.846 146 Q CB -0.705 28.021 28.738 -0.021 0.000 0.902 146 Q HN 0.922 nan 8.270 nan 0.000 0.421 147 A N 0.331 123.137 122.820 -0.023 0.000 1.908 147 A HA -0.264 4.062 4.320 0.009 0.000 0.218 147 A C 1.816 179.269 177.584 -0.218 0.000 1.181 147 A CA 1.779 53.813 52.037 -0.006 0.000 0.627 147 A CB -0.987 18.100 19.000 0.145 0.000 0.818 147 A HN 0.557 nan 8.150 nan 0.000 0.445 148 H N -0.635 118.072 119.070 -0.605 0.000 2.290 148 H HA -0.139 4.422 4.556 0.009 0.000 0.298 148 H C 2.088 177.109 175.328 -0.512 0.000 1.087 148 H CA 1.668 57.076 56.048 -1.066 0.000 1.291 148 H CB 0.011 29.317 29.762 -0.759 0.000 1.369 148 H HN 0.614 nan 8.280 nan 0.000 0.492 149 E N 0.104 120.073 120.200 -0.385 0.000 2.110 149 E HA -0.171 4.184 4.350 0.009 0.000 0.193 149 E C 2.198 178.677 176.600 -0.202 0.000 0.988 149 E CA 1.145 57.350 56.400 -0.324 0.000 0.804 149 E CB 0.081 29.649 29.700 -0.220 0.000 0.745 149 E HN 0.645 nan 8.360 nan 0.000 0.458 150 E N 0.186 120.299 120.200 -0.146 0.000 2.072 150 E HA -0.168 4.187 4.350 0.009 0.000 0.190 150 E C 2.104 178.671 176.600 -0.054 0.000 0.982 150 E CA 0.548 56.902 56.400 -0.077 0.000 0.803 150 E CB 0.050 29.728 29.700 -0.037 0.000 0.755 150 E HN -0.064 nan 8.360 nan 0.000 0.453 151 R N 1.225 121.688 120.500 -0.062 0.000 2.081 151 R HA -0.094 4.251 4.340 0.009 0.000 0.235 151 R C 2.038 178.330 176.300 -0.014 0.000 1.131 151 R CA 1.161 57.272 56.100 0.018 0.000 0.960 151 R CB -0.583 29.795 30.300 0.131 0.000 0.856 151 R HN 0.149 nan 8.270 nan 0.000 0.436 152 L N 0.149 121.320 121.223 -0.087 0.000 2.012 152 L HA -0.239 4.106 4.340 0.009 0.000 0.210 152 L C 2.598 179.416 176.870 -0.087 0.000 1.073 152 L CA 1.834 56.614 54.840 -0.100 0.000 0.748 152 L CB -0.496 41.454 42.059 -0.181 0.000 0.891 152 L HN 0.341 nan 8.230 nan 0.000 0.431 153 Q N -0.487 119.264 119.800 -0.082 0.000 2.084 153 Q HA -0.279 4.067 4.340 0.009 0.000 0.202 153 Q C 2.154 178.133 176.000 -0.035 0.000 0.978 153 Q CA 1.844 57.612 55.803 -0.058 0.000 0.844 153 Q CB -0.128 28.579 28.738 -0.052 0.000 0.898 153 Q HN 0.499 nan 8.270 nan 0.000 0.426 154 E N 0.191 120.380 120.200 -0.018 0.000 2.106 154 E HA -0.161 4.194 4.350 0.009 0.000 0.192 154 E C 1.931 178.536 176.600 0.009 0.000 0.984 154 E CA 1.008 57.416 56.400 0.012 0.000 0.806 154 E CB 0.201 29.924 29.700 0.039 0.000 0.750 154 E HN 0.121 nan 8.360 nan 0.000 0.458 155 V N 2.496 122.388 119.914 -0.037 0.000 2.307 155 V HA -0.259 3.867 4.120 0.009 0.000 0.245 155 V C 2.379 178.396 176.094 -0.128 0.000 1.045 155 V CA 2.273 64.491 62.300 -0.136 0.000 1.024 155 V CB -0.698 30.937 31.823 -0.313 0.000 0.651 155 V HN 0.470 nan 8.190 nan 0.000 0.449 156 E N 1.213 121.355 120.200 -0.097 0.000 2.204 156 E HA -0.146 4.210 4.350 0.009 0.000 0.194 156 E C 2.103 178.689 176.600 -0.023 0.000 0.989 156 E CA 1.371 57.733 56.400 -0.064 0.000 0.824 156 E CB -0.320 29.345 29.700 -0.058 0.000 0.756 156 E HN 0.535 nan 8.360 nan 0.000 0.477 157 A N 1.822 124.636 122.820 -0.010 0.000 1.929 157 A HA -0.145 4.180 4.320 0.009 0.000 0.216 157 A C 2.072 179.676 177.584 0.033 0.000 1.176 157 A CA 1.118 53.161 52.037 0.010 0.000 0.628 157 A CB -0.319 18.689 19.000 0.012 0.000 0.816 157 A HN 0.211 nan 8.150 nan 0.000 0.444 158 E N -0.266 119.966 120.200 0.053 0.000 2.051 158 E HA -0.139 4.216 4.350 0.009 0.000 0.192 158 E C 2.007 178.662 176.600 0.091 0.000 0.991 158 E CA 1.463 57.921 56.400 0.096 0.000 0.799 158 E CB -0.165 29.633 29.700 0.164 0.000 0.748 158 E HN 0.378 nan 8.360 nan 0.000 0.449 159 V N 1.092 121.049 119.914 0.071 0.000 2.358 159 V HA -0.247 3.879 4.120 0.009 0.000 0.246 159 V C 2.302 178.420 176.094 0.041 0.000 1.047 159 V CA 1.720 64.058 62.300 0.064 0.000 1.035 159 V CB -0.607 31.238 31.823 0.037 0.000 0.658 159 V HN 0.308 nan 8.190 nan 0.000 0.452 160 A N 0.418 123.255 122.820 0.027 0.000 2.019 160 A HA -0.169 4.156 4.320 0.009 0.000 0.219 160 A C 2.416 180.015 177.584 0.026 0.000 1.164 160 A CA 2.203 54.252 52.037 0.020 0.000 0.644 160 A CB -0.401 18.606 19.000 0.011 0.000 0.805 160 A HN 0.694 nan 8.150 nan 0.000 0.449 161 S N -2.158 113.563 115.700 0.035 0.000 2.497 161 S HA -0.012 4.463 4.470 0.009 0.000 0.221 161 S C 1.570 176.196 174.600 0.043 0.000 1.037 161 S CA 1.108 59.330 58.200 0.036 0.000 0.920 161 S CB -0.333 62.889 63.200 0.038 0.000 0.800 161 S HN 0.718 nan 8.310 nan 0.000 0.505 162 T N -3.543 111.043 114.554 0.054 0.000 2.955 162 T HA 0.551 4.906 4.350 0.009 0.000 0.251 162 T C 1.678 176.405 174.700 0.045 0.000 1.002 162 T CA 0.887 63.021 62.100 0.057 0.000 0.970 162 T CB 0.188 69.106 68.868 0.084 0.000 1.091 162 T HN 1.155 nan 8.240 nan 0.000 0.495 163 G N 0.389 109.216 108.800 0.044 0.000 2.241 163 G HA2 -0.202 3.763 3.960 0.009 0.000 0.244 163 G HA3 -0.202 3.763 3.960 0.009 0.000 0.244 163 G C 0.220 175.143 174.900 0.037 0.000 0.998 163 G CA 0.471 45.591 45.100 0.033 0.000 0.621 163 G HN 0.942 nan 8.290 nan 0.000 0.519 164 T N -0.972 113.607 114.554 0.042 0.000 2.716 164 T HA 0.744 5.099 4.350 0.009 0.000 0.286 164 T C -0.950 173.816 174.700 0.111 0.000 1.052 164 T CA 0.339 62.450 62.100 0.018 0.000 1.024 164 T CB 1.563 70.353 68.868 -0.130 0.000 1.349 164 T HN 1.350 nan 8.240 nan 0.000 0.525 165 Y N -0.972 119.230 120.300 -0.162 0.000 2.728 165 Y HA 0.765 5.321 4.550 0.008 0.000 0.330 165 Y C -1.075 174.643 175.900 -0.303 0.000 1.234 165 Y CA -1.187 56.852 58.100 -0.102 0.000 1.070 165 Y CB 0.919 39.380 38.460 0.002 0.000 1.300 165 Y HN 0.631 nan 8.280 nan 0.000 0.467 166 H N 0.960 120.018 119.070 -0.019 0.000 2.690 166 H HA 0.549 5.110 4.556 0.009 0.000 0.368 166 H C -1.171 174.180 175.328 0.038 0.000 1.150 166 H CA -0.853 55.139 56.048 -0.093 0.000 1.174 166 H CB 2.597 32.362 29.762 0.005 0.000 1.684 166 H HN 0.593 nan 8.280 nan 0.000 0.538 167 L N 2.254 123.548 121.223 0.119 0.000 2.350 167 L HA 0.352 4.698 4.340 0.009 0.000 0.275 167 L C 1.008 177.954 176.870 0.127 0.000 1.099 167 L CA -0.630 54.307 54.840 0.162 0.000 0.808 167 L CB 0.804 42.934 42.059 0.118 0.000 1.149 167 L HN 0.344 nan 8.230 nan 0.000 0.442 168 R N 1.599 122.157 120.500 0.095 0.000 2.734 168 R HA -0.040 4.305 4.340 0.009 0.000 0.266 168 R C 1.244 177.545 176.300 0.002 0.000 1.044 168 R CA -0.169 55.952 56.100 0.036 0.000 1.128 168 R CB 0.646 30.944 30.300 -0.004 0.000 1.010 168 R HN 0.713 nan 8.270 nan 0.000 0.461 169 E N 1.471 121.670 120.200 -0.001 0.000 2.070 169 E HA -0.267 4.089 4.350 0.009 0.000 0.197 169 E C 1.438 178.031 176.600 -0.013 0.000 1.004 169 E CA 2.296 58.688 56.400 -0.013 0.000 0.805 169 E CB 0.035 29.730 29.700 -0.009 0.000 0.744 169 E HN 0.678 nan 8.360 nan 0.000 0.451 170 S N -0.186 115.507 115.700 -0.011 0.000 2.453 170 S HA -0.113 4.363 4.470 0.009 0.000 0.231 170 S C 1.716 176.319 174.600 0.005 0.000 1.005 170 S CA 1.020 59.239 58.200 0.033 0.000 0.949 170 S CB -0.162 63.092 63.200 0.089 0.000 0.774 170 S HN 0.345 nan 8.310 nan 0.000 0.510 171 E N 0.854 120.935 120.200 -0.199 0.000 2.072 171 E HA -0.056 4.299 4.350 0.009 0.000 0.191 171 E C 1.989 178.724 176.600 0.225 0.000 0.985 171 E CA 1.117 57.422 56.400 -0.159 0.000 0.801 171 E CB -0.317 29.290 29.700 -0.154 0.000 0.750 171 E HN 0.451 nan 8.360 nan 0.000 0.452 172 L N 0.812 122.077 121.223 0.070 0.000 2.017 172 L HA -0.165 4.181 4.340 0.009 0.000 0.208 172 L C 2.191 179.058 176.870 -0.005 0.000 1.073 172 L CA 1.401 56.224 54.840 -0.028 0.000 0.745 172 L CB -0.370 41.608 42.059 -0.135 0.000 0.894 172 L HN -0.055 nan 8.230 nan 0.000 0.432 173 V N -0.283 119.656 119.914 0.041 0.000 2.255 173 V HA -0.340 3.785 4.120 0.009 0.000 0.247 173 V C 2.358 178.550 176.094 0.163 0.000 1.051 173 V CA 2.316 64.653 62.300 0.062 0.000 1.018 173 V CB -1.013 30.849 31.823 0.065 0.000 0.641 173 V HN 0.600 nan 8.190 nan 0.000 0.445 174 F N 2.014 122.051 119.950 0.146 0.000 2.095 174 F HA -0.074 4.457 4.527 0.007 0.000 0.298 174 F C 2.152 178.094 175.800 0.237 0.000 1.104 174 F CA 1.844 59.981 58.000 0.228 0.000 1.232 174 F CB -0.924 38.278 39.000 0.337 0.000 0.987 174 F HN 0.118 nan 8.300 nan 0.000 0.475 175 G N -0.238 108.644 108.800 0.137 0.000 2.418 175 G HA2 -0.193 3.773 3.960 0.009 0.000 0.217 175 G HA3 -0.193 3.773 3.960 0.009 0.000 0.217 175 G C 1.819 176.587 174.900 -0.220 0.000 1.158 175 G CA 0.817 45.888 45.100 -0.050 0.000 0.771 175 G HN 0.647 nan 8.290 nan 0.000 0.545 176 A N 0.822 123.545 122.820 -0.161 0.000 1.902 176 A HA -0.003 4.323 4.320 0.009 0.000 0.217 176 A C 2.303 179.871 177.584 -0.026 0.000 1.181 176 A CA 1.952 53.898 52.037 -0.152 0.000 0.623 176 A CB -0.339 18.604 19.000 -0.094 0.000 0.818 176 A HN 0.377 nan 8.150 nan 0.000 0.443 177 K N -1.156 119.272 120.400 0.047 0.000 2.097 177 K HA -0.162 4.163 4.320 0.009 0.000 0.205 177 K C 2.334 178.979 176.600 0.076 0.000 1.050 177 K CA 1.510 57.932 56.287 0.226 0.000 0.938 177 K CB -0.091 32.600 32.500 0.318 0.000 0.718 177 K HN 0.440 nan 8.250 nan 0.000 0.442 178 Q N 0.650 120.312 119.800 -0.229 0.000 2.123 178 Q HA -0.021 4.324 4.340 0.009 0.000 0.199 178 Q C 1.835 177.662 176.000 -0.289 0.000 0.966 178 Q CA 1.536 57.095 55.803 -0.406 0.000 0.845 178 Q CB -0.151 28.189 28.738 -0.664 0.000 0.907 178 Q HN 0.310 nan 8.270 nan 0.000 0.439 179 A N -0.527 122.119 122.820 -0.290 0.000 1.908 179 A HA -0.192 4.133 4.320 0.009 0.000 0.218 179 A C 1.825 179.370 177.584 -0.065 0.000 1.181 179 A CA 1.524 53.325 52.037 -0.393 0.000 0.627 179 A CB -1.174 17.250 19.000 -0.962 0.000 0.818 179 A HN 0.699 nan 8.150 nan 0.000 0.445 180 W N 0.846 122.118 121.300 -0.047 0.000 2.379 180 W HA -0.103 4.561 4.660 0.007 0.000 0.307 180 W C 2.349 178.832 176.519 -0.060 0.000 1.200 180 W CA 1.444 58.831 57.345 0.070 0.000 1.297 180 W CB -0.739 28.769 29.460 0.080 0.000 1.140 180 W HN 0.359 nan 8.180 nan 0.000 0.507 181 R N 0.339 120.752 120.500 -0.145 0.000 2.103 181 R HA -0.219 4.126 4.340 0.009 0.000 0.242 181 R C 1.605 177.740 176.300 -0.274 0.000 1.142 181 R CA 1.993 57.797 56.100 -0.493 0.000 0.960 181 R CB -0.629 29.071 30.300 -1.001 0.000 0.858 181 R HN 0.115 nan 8.270 nan 0.000 0.439 182 N N 0.216 118.802 118.700 -0.191 0.000 2.467 182 N HA 0.007 4.752 4.740 0.009 0.000 0.184 182 N C -0.333 175.124 175.510 -0.088 0.000 1.106 182 N CA 0.708 53.672 53.050 -0.143 0.000 0.892 182 N CB 0.288 38.691 38.487 -0.141 0.000 0.969 182 N HN 0.189 nan 8.380 nan 0.000 0.454 183 A N 1.979 124.795 122.820 -0.007 0.000 2.444 183 A HA 0.246 4.571 4.320 0.009 0.000 0.287 183 A C -1.272 176.296 177.584 -0.027 0.000 1.195 183 A CA -0.955 51.088 52.037 0.011 0.000 0.858 183 A CB 0.348 19.417 19.000 0.116 0.000 1.117 183 A HN 0.008 nan 8.150 nan 0.000 0.521 184 P HA -0.084 nan 4.420 nan 0.000 0.223 184 P C 1.066 178.322 177.300 -0.074 0.000 1.151 184 P CA 1.059 64.106 63.100 -0.089 0.000 0.787 184 P CB 0.185 31.799 31.700 -0.144 0.000 0.788 185 R N -2.018 118.404 120.500 -0.130 0.000 2.317 185 R HA 0.151 4.497 4.340 0.009 0.000 0.208 185 R C 0.240 176.545 176.300 0.009 0.000 0.914 185 R CA -0.117 55.914 56.100 -0.115 0.000 1.060 185 R CB -0.313 29.719 30.300 -0.447 0.000 1.015 185 R HN 0.174 nan 8.270 nan 0.000 0.498 186 C N 0.461 119.761 119.300 0.001 0.000 2.285 186 C HA 0.242 4.707 4.460 0.009 0.000 0.335 186 C C 1.857 176.820 174.990 -0.046 0.000 1.267 186 C CA -0.684 58.361 59.018 0.045 0.000 1.762 186 C CB 0.662 28.499 27.740 0.163 0.000 2.365 186 C HN 0.263 nan 8.230 nan 0.000 0.527 187 V N 5.962 125.802 119.914 -0.124 0.000 3.461 187 V HA 0.192 4.317 4.120 0.009 0.000 0.267 187 V C 1.826 177.952 176.094 0.054 0.000 1.186 187 V CA 2.078 64.212 62.300 -0.278 0.000 1.154 187 V CB -0.168 31.496 31.823 -0.266 0.000 0.802 187 V HN 1.089 nan 8.190 nan 0.000 0.474 188 G N -0.707 108.163 108.800 0.116 0.000 3.314 188 G HA2 0.022 3.987 3.960 0.009 0.000 0.238 188 G HA3 0.022 3.987 3.960 0.009 0.000 0.238 188 G C 1.286 176.250 174.900 0.107 0.000 1.184 188 G CA -0.314 44.877 45.100 0.152 0.000 0.806 188 G HN 0.428 nan 8.290 nan 0.000 0.536 189 R N -0.346 120.123 120.500 -0.052 0.000 2.316 189 R HA 0.165 4.511 4.340 0.009 0.000 0.202 189 R C 2.037 177.929 176.300 -0.681 0.000 1.029 189 R CA 0.012 55.789 56.100 -0.538 0.000 1.018 189 R CB -0.124 29.806 30.300 -0.616 0.000 0.888 189 R HN 0.450 nan 8.270 nan 0.000 0.471 190 I N 0.925 121.292 120.570 -0.338 0.000 2.530 190 I HA -0.267 3.908 4.170 0.009 0.000 0.257 190 I C 1.426 177.464 176.117 -0.131 0.000 1.179 190 I CA 1.358 62.610 61.300 -0.079 0.000 1.440 190 I CB 0.196 38.239 38.000 0.072 0.000 1.087 190 I HN 0.152 nan 8.210 nan 0.000 0.440 191 Q N 0.314 119.971 119.800 -0.238 0.000 2.403 191 Q HA -0.093 4.252 4.340 0.009 0.000 0.203 191 Q C 1.612 177.225 176.000 -0.646 0.000 0.932 191 Q CA 0.457 56.117 55.803 -0.239 0.000 0.945 191 Q CB -0.238 28.529 28.738 0.048 0.000 1.045 191 Q HN 0.808 nan 8.270 nan 0.000 0.511 192 W N 0.046 120.696 121.300 -1.083 0.000 2.331 192 W HA -0.115 4.552 4.660 0.012 0.000 0.291 192 W C 1.139 177.378 176.519 -0.467 0.000 1.214 192 W CA 1.192 57.742 57.345 -1.326 0.000 1.228 192 W CB -1.174 27.684 29.460 -1.002 0.000 1.135 192 W HN 0.088 nan 8.180 nan 0.000 0.537 193 G N 1.105 109.156 108.800 -1.249 0.000 2.744 193 G HA2 -0.136 3.829 3.960 0.009 0.000 0.211 193 G HA3 -0.136 3.829 3.960 0.009 0.000 0.211 193 G C 0.847 175.506 174.900 -0.402 0.000 1.143 193 G CA 0.016 44.469 45.100 -1.078 0.000 0.788 193 G HN 0.002 nan 8.290 nan 0.000 0.534 194 K N 0.414 120.688 120.400 -0.211 0.000 2.606 194 K HA 0.399 4.725 4.320 0.009 0.000 0.196 194 K C -1.693 175.009 176.600 0.170 0.000 1.048 194 K CA -0.608 55.669 56.287 -0.016 0.000 1.017 194 K CB 0.719 33.227 32.500 0.013 0.000 1.413 194 K HN 0.164 nan 8.250 nan 0.000 0.568 195 L N 2.437 123.750 121.223 0.150 0.000 2.439 195 L HA 0.352 4.697 4.340 0.009 0.000 0.270 195 L C -0.920 175.954 176.870 0.007 0.000 0.972 195 L CA -0.437 54.517 54.840 0.188 0.000 0.836 195 L CB 1.915 44.176 42.059 0.338 0.000 1.255 195 L HN 0.223 nan 8.230 nan 0.000 0.404 196 Q N 3.040 122.789 119.800 -0.084 0.000 2.293 196 Q HA 0.429 4.774 4.340 0.009 0.000 0.263 196 Q C -1.318 174.376 176.000 -0.511 0.000 1.002 196 Q CA 0.139 55.722 55.803 -0.365 0.000 0.910 196 Q CB 1.020 29.433 28.738 -0.542 0.000 1.185 196 Q HN 0.536 nan 8.270 nan 0.000 0.401 197 V N 6.555 126.182 119.914 -0.478 0.000 2.333 197 V HA 0.325 4.451 4.120 0.009 0.000 0.274 197 V C -0.598 175.195 176.094 -0.502 0.000 1.028 197 V CA -0.511 61.563 62.300 -0.377 0.000 0.851 197 V CB 0.004 31.710 31.823 -0.196 0.000 1.000 197 V HN 0.611 nan 8.190 nan 0.000 0.456 198 F N 2.751 122.579 119.950 -0.203 0.000 2.411 198 F HA 0.343 4.872 4.527 0.004 0.000 0.355 198 F C 0.674 176.310 175.800 -0.274 0.000 1.117 198 F CA -0.792 57.075 58.000 -0.221 0.000 1.139 198 F CB 0.779 39.652 39.000 -0.212 0.000 1.120 198 F HN 0.396 nan 8.300 nan 0.000 0.493 199 D N 3.240 123.600 120.400 -0.066 0.000 2.339 199 D HA 0.378 5.023 4.640 0.009 0.000 0.241 199 D C -0.059 176.064 176.300 -0.295 0.000 1.183 199 D CA 0.106 53.998 54.000 -0.181 0.000 0.859 199 D CB 1.195 41.927 40.800 -0.113 0.000 1.067 199 D HN 0.635 nan 8.370 nan 0.000 0.484 200 A N 4.633 127.116 122.820 -0.562 0.000 2.701 200 A HA 0.170 4.496 4.320 0.009 0.000 0.297 200 A C 1.393 178.649 177.584 -0.547 0.000 1.197 200 A CA -0.422 51.046 52.037 -0.948 0.000 0.963 200 A CB 0.050 17.950 19.000 -1.834 0.000 1.175 200 A HN 0.531 nan 8.150 nan 0.000 0.531 201 R N 0.587 120.913 120.500 -0.290 0.000 2.339 201 R HA -0.049 4.296 4.340 0.009 0.000 0.199 201 R C 0.564 176.821 176.300 -0.072 0.000 1.018 201 R CA 1.074 57.090 56.100 -0.141 0.000 1.036 201 R CB 0.116 30.393 30.300 -0.039 0.000 0.899 201 R HN 0.666 nan 8.270 nan 0.000 0.473 202 D N -0.818 119.551 120.400 -0.052 0.000 2.360 202 D HA -0.057 4.588 4.640 0.009 0.000 0.210 202 D C 0.420 176.787 176.300 0.110 0.000 1.047 202 D CA -0.281 53.745 54.000 0.043 0.000 0.854 202 D CB -0.539 40.307 40.800 0.077 0.000 0.936 202 D HN -0.022 nan 8.370 nan 0.000 0.514 203 C N 1.946 121.302 119.300 0.094 0.000 2.611 203 C HA 0.299 4.764 4.460 0.009 0.000 0.416 203 C C 1.667 176.821 174.990 0.274 0.000 1.366 203 C CA 0.729 59.889 59.018 0.236 0.000 1.761 203 C CB -0.523 27.382 27.740 0.275 0.000 2.619 203 C HN 0.471 nan 8.230 nan 0.000 0.606 204 S N 2.331 118.227 115.700 0.326 0.000 2.847 204 S HA 0.317 4.792 4.470 0.009 0.000 0.254 204 S C -0.064 174.696 174.600 0.266 0.000 1.039 204 S CA 0.257 58.659 58.200 0.337 0.000 1.113 204 S CB -0.227 63.100 63.200 0.212 0.000 1.092 204 S HN 1.289 nan 8.310 nan 0.000 0.620 205 S N -0.374 115.487 115.700 0.269 0.000 2.625 205 S HA 0.818 5.293 4.470 0.009 0.000 0.271 205 S C 0.828 175.521 174.600 0.155 0.000 1.161 205 S CA -0.301 57.998 58.200 0.163 0.000 0.820 205 S CB 0.914 64.190 63.200 0.127 0.000 1.137 205 S HN 0.538 nan 8.310 nan 0.000 0.470 206 A N 0.652 123.533 122.820 0.102 0.000 1.930 206 A HA -0.053 4.272 4.320 0.009 0.000 0.217 206 A C 2.125 179.698 177.584 -0.018 0.000 1.175 206 A CA 2.157 54.241 52.037 0.078 0.000 0.627 206 A CB -1.244 17.860 19.000 0.173 0.000 0.815 206 A HN 0.888 nan 8.150 nan 0.000 0.443 207 Q N 0.186 120.056 119.800 0.117 0.000 2.061 207 Q HA -0.213 4.132 4.340 0.009 0.000 0.204 207 Q C 1.933 177.941 176.000 0.013 0.000 0.984 207 Q CA 2.391 58.238 55.803 0.073 0.000 0.846 207 Q CB -0.393 28.456 28.738 0.186 0.000 0.902 207 Q HN 0.745 nan 8.270 nan 0.000 0.421 208 E N -0.893 119.356 120.200 0.082 0.000 2.110 208 E HA -0.177 4.178 4.350 0.009 0.000 0.193 208 E C 1.915 178.647 176.600 0.219 0.000 0.988 208 E CA 1.186 57.658 56.400 0.120 0.000 0.804 208 E CB -0.088 29.728 29.700 0.193 0.000 0.745 208 E HN 0.470 nan 8.360 nan 0.000 0.458 209 M N -0.212 119.488 119.600 0.167 0.000 2.149 209 M HA -0.166 4.320 4.480 0.009 0.000 0.261 209 M C 2.122 178.483 176.300 0.102 0.000 1.064 209 M CA 1.243 56.614 55.300 0.119 0.000 1.102 209 M CB -0.350 32.098 32.600 -0.253 0.000 1.369 209 M HN 0.174 nan 8.290 nan 0.000 0.408 210 F N 1.338 121.099 119.950 -0.314 0.000 2.075 210 F HA -0.192 4.342 4.527 0.011 0.000 0.297 210 F C 2.369 178.064 175.800 -0.175 0.000 1.113 210 F CA 1.939 59.692 58.000 -0.412 0.000 1.218 210 F CB -0.876 37.549 39.000 -0.958 0.000 0.984 210 F HN 0.039 nan 8.300 nan 0.000 0.472 211 T N -0.150 114.259 114.554 -0.241 0.000 2.635 211 T HA -0.287 4.069 4.350 0.009 0.000 0.267 211 T C 1.750 176.287 174.700 -0.270 0.000 1.040 211 T CA 2.155 64.070 62.100 -0.309 0.000 1.156 211 T CB -0.857 67.865 68.868 -0.243 0.000 0.863 211 T HN 0.289 nan 8.240 nan 0.000 0.430 212 Y N 0.884 121.134 120.300 -0.083 0.000 2.128 212 Y HA -0.058 4.496 4.550 0.007 0.000 0.284 212 Y C 2.268 178.120 175.900 -0.080 0.000 1.154 212 Y CA 0.607 58.669 58.100 -0.063 0.000 1.149 212 Y CB -0.621 37.889 38.460 0.084 0.000 0.976 212 Y HN 0.205 nan 8.280 nan 0.000 0.505 213 I N -1.644 119.005 120.570 0.133 0.000 2.226 213 I HA -0.352 3.823 4.170 0.009 0.000 0.245 213 I C 2.382 178.438 176.117 -0.103 0.000 1.100 213 I CA 1.028 62.344 61.300 0.026 0.000 1.374 213 I CB -0.518 37.499 38.000 0.028 0.000 1.057 213 I HN 0.257 nan 8.210 nan 0.000 0.413 214 C N 0.737 119.857 119.300 -0.301 0.000 2.413 214 C HA -0.156 4.310 4.460 0.009 0.000 0.276 214 C C 2.640 177.525 174.990 -0.174 0.000 1.248 214 C CA 0.945 59.772 59.018 -0.318 0.000 1.742 214 C CB -1.418 25.995 27.740 -0.546 0.000 2.017 214 C HN 0.550 nan 8.230 nan 0.000 0.481 215 N N -0.146 118.441 118.700 -0.188 0.000 2.166 215 N HA -0.144 4.601 4.740 0.009 0.000 0.186 215 N C 1.425 176.835 175.510 -0.167 0.000 1.019 215 N CA 1.477 54.412 53.050 -0.192 0.000 0.856 215 N CB -0.819 37.499 38.487 -0.281 0.000 0.993 215 N HN 0.766 nan 8.380 nan 0.000 0.426 216 H N 0.467 119.393 119.070 -0.240 0.000 2.321 216 H HA 0.054 4.616 4.556 0.011 0.000 0.300 216 H C 2.120 177.466 175.328 0.030 0.000 1.087 216 H CA 1.546 57.513 56.048 -0.134 0.000 1.319 216 H CB -0.067 29.663 29.762 -0.053 0.000 1.379 216 H HN 0.089 nan 8.280 nan 0.000 0.501 217 I N 0.691 121.404 120.570 0.237 0.000 2.179 217 I HA -0.278 3.897 4.170 0.009 0.000 0.242 217 I C 2.422 178.605 176.117 0.111 0.000 1.088 217 I CA 1.442 62.843 61.300 0.168 0.000 1.357 217 I CB -0.250 37.779 38.000 0.048 0.000 1.051 217 I HN 0.323 nan 8.210 nan 0.000 0.409 218 K N -0.033 120.400 120.400 0.055 0.000 2.009 218 K HA -0.255 4.070 4.320 0.009 0.000 0.210 218 K C 2.248 178.891 176.600 0.071 0.000 1.049 218 K CA 1.985 58.295 56.287 0.038 0.000 0.929 218 K CB -0.518 31.983 32.500 0.002 0.000 0.714 218 K HN 0.275 nan 8.250 nan 0.000 0.440 219 Y N 1.383 121.675 120.300 -0.014 0.000 2.114 219 Y HA -0.261 4.291 4.550 0.003 0.000 0.284 219 Y C 2.286 178.228 175.900 0.071 0.000 1.143 219 Y CA 1.698 59.820 58.100 0.036 0.000 1.135 219 Y CB -0.328 38.173 38.460 0.069 0.000 0.980 219 Y HN 0.068 nan 8.280 nan 0.000 0.499 220 A N -0.877 122.092 122.820 0.249 0.000 1.933 220 A HA -0.160 4.166 4.320 0.009 0.000 0.218 220 A C 2.165 179.811 177.584 0.103 0.000 1.175 220 A CA 2.208 54.359 52.037 0.190 0.000 0.628 220 A CB -1.193 17.950 19.000 0.238 0.000 0.814 220 A HN 0.537 nan 8.150 nan 0.000 0.444 221 T N -0.510 114.096 114.554 0.086 0.000 2.851 221 T HA -0.045 4.311 4.350 0.009 0.000 0.262 221 T C 1.057 175.767 174.700 0.016 0.000 1.043 221 T CA 0.979 63.123 62.100 0.074 0.000 1.140 221 T CB -0.339 68.572 68.868 0.072 0.000 0.872 221 T HN 0.614 nan 8.240 nan 0.000 0.446 222 N N 1.299 119.977 118.700 -0.036 0.000 2.716 222 N HA -0.248 4.497 4.740 0.009 0.000 0.250 222 N C -0.296 175.189 175.510 -0.042 0.000 1.033 222 N CA 0.456 53.459 53.050 -0.078 0.000 0.727 222 N CB -1.368 37.031 38.487 -0.147 0.000 0.950 222 N HN 0.472 nan 8.380 nan 0.000 0.541 223 R N -2.176 118.311 120.500 -0.021 0.000 3.502 223 R HA -0.230 4.116 4.340 0.009 0.000 0.266 223 R C 1.312 177.600 176.300 -0.019 0.000 1.077 223 R CA 1.199 57.288 56.100 -0.017 0.000 0.718 223 R CB -1.902 28.384 30.300 -0.023 0.000 1.120 223 R HN 0.937 nan 8.270 nan 0.000 0.457 224 G N -0.541 108.257 108.800 -0.004 0.000 2.307 224 G HA2 -0.303 3.662 3.960 0.009 0.000 0.210 224 G HA3 -0.303 3.662 3.960 0.009 0.000 0.210 224 G C -0.051 174.843 174.900 -0.010 0.000 1.005 224 G CA -0.013 45.085 45.100 -0.003 0.000 0.634 224 G HN 0.359 nan 8.290 nan 0.000 0.496 225 N N 1.529 120.210 118.700 -0.032 0.000 2.968 225 N HA 0.470 5.215 4.740 0.009 0.000 0.271 225 N C 0.242 175.731 175.510 -0.036 0.000 1.174 225 N CA -0.320 52.695 53.050 -0.059 0.000 1.096 225 N CB -0.237 38.209 38.487 -0.069 0.000 1.403 225 N HN 0.255 nan 8.380 nan 0.000 0.522 226 L N 2.195 123.424 121.223 0.011 0.000 2.461 226 L HA 0.228 4.573 4.340 0.009 0.000 0.272 226 L C 0.789 177.807 176.870 0.247 0.000 1.197 226 L CA 0.682 55.613 54.840 0.152 0.000 0.836 226 L CB 0.397 42.639 42.059 0.306 0.000 1.105 226 L HN 0.326 nan 8.230 nan 0.000 0.477 227 R N 1.457 122.103 120.500 0.243 0.000 2.532 227 R HA 0.414 4.759 4.340 0.009 0.000 0.297 227 R C -0.695 175.770 176.300 0.275 0.000 0.984 227 R CA -0.696 55.563 56.100 0.265 0.000 0.884 227 R CB 1.686 32.021 30.300 0.058 0.000 1.182 227 R HN 0.558 nan 8.270 nan 0.000 0.442 228 S N 1.580 117.429 115.700 0.248 0.000 2.537 228 S HA 0.378 4.853 4.470 0.009 0.000 0.286 228 S C -0.210 174.436 174.600 0.076 0.000 1.299 228 S CA -0.051 58.188 58.200 0.065 0.000 1.067 228 S CB 0.968 64.178 63.200 0.017 0.000 0.864 228 S HN 0.690 nan 8.310 nan 0.000 0.494 229 A N 2.955 125.781 122.820 0.010 0.000 2.612 229 A HA 0.821 5.146 4.320 0.009 0.000 0.293 229 A C -1.234 176.394 177.584 0.075 0.000 1.075 229 A CA -0.668 51.336 52.037 -0.055 0.000 0.680 229 A CB 1.196 20.110 19.000 -0.144 0.000 1.279 229 A HN 0.793 nan 8.150 nan 0.000 0.411 230 I N 0.377 120.997 120.570 0.085 0.000 2.722 230 I HA 0.665 4.840 4.170 0.009 0.000 0.295 230 I C -1.085 175.165 176.117 0.221 0.000 1.161 230 I CA -0.120 61.338 61.300 0.264 0.000 1.032 230 I CB 2.438 40.538 38.000 0.166 0.000 1.244 230 I HN 0.605 nan 8.210 nan 0.000 0.421 231 T N 6.168 120.873 114.554 0.250 0.000 2.792 231 T HA 0.497 4.852 4.350 0.009 0.000 0.280 231 T C -0.841 173.689 174.700 -0.283 0.000 0.990 231 T CA -0.386 61.707 62.100 -0.011 0.000 0.960 231 T CB 1.594 70.440 68.868 -0.038 0.000 0.939 231 T HN 0.272 nan 8.240 nan 0.000 0.439 232 V N 4.849 124.499 119.914 -0.440 0.000 2.357 232 V HA 0.497 4.622 4.120 0.009 0.000 0.284 232 V C -0.501 175.258 176.094 -0.559 0.000 1.018 232 V CA -0.848 61.193 62.300 -0.432 0.000 0.841 232 V CB 0.190 31.719 31.823 -0.491 0.000 0.991 232 V HN 0.726 nan 8.190 nan 0.000 0.437 233 F N 5.090 124.933 119.950 -0.179 0.000 2.375 233 F HA 0.542 5.075 4.527 0.011 0.000 0.317 233 F C -1.818 173.852 175.800 -0.218 0.000 1.124 233 F CA -2.426 55.382 58.000 -0.320 0.000 1.050 233 F CB 0.302 39.082 39.000 -0.367 0.000 1.314 233 F HN 0.285 nan 8.300 nan 0.000 0.511 234 P HA 0.012 nan 4.420 nan 0.000 0.267 234 P C -1.071 176.284 177.300 0.091 0.000 1.200 234 P CA -0.259 62.793 63.100 -0.080 0.000 0.772 234 P CB 0.263 31.850 31.700 -0.187 0.000 0.855 235 Q N 2.591 122.405 119.800 0.023 0.000 2.417 235 Q HA 0.198 4.543 4.340 0.009 0.000 0.241 235 Q C -0.071 175.866 176.000 -0.106 0.000 1.008 235 Q CA -0.558 55.056 55.803 -0.315 0.000 0.901 235 Q CB 0.569 28.840 28.738 -0.778 0.000 1.259 235 Q HN 0.302 nan 8.270 nan 0.000 0.489 236 R N 0.122 120.535 120.500 -0.145 0.000 2.566 236 R HA 0.117 4.462 4.340 0.009 0.000 0.273 236 R C -0.621 175.630 176.300 -0.081 0.000 0.981 236 R CA 0.757 56.817 56.100 -0.067 0.000 1.091 236 R CB 0.220 30.462 30.300 -0.097 0.000 0.924 236 R HN 0.714 nan 8.270 nan 0.000 0.411 237 A N 5.420 128.230 122.820 -0.017 0.000 2.354 237 A HA 0.568 4.894 4.320 0.009 0.000 0.321 237 A C -2.258 175.319 177.584 -0.012 0.000 1.125 237 A CA -1.672 50.356 52.037 -0.015 0.000 0.799 237 A CB 1.108 20.128 19.000 0.034 0.000 1.293 237 A HN 0.496 nan 8.150 nan 0.000 0.452 238 P HA 0.252 nan 4.420 nan 0.000 0.265 238 P C 0.655 177.958 177.300 0.005 0.000 1.222 238 P CA 1.349 64.446 63.100 -0.005 0.000 0.767 238 P CB 0.383 32.083 31.700 -0.001 0.000 0.801 239 G N 2.584 111.385 108.800 0.003 0.000 2.338 239 G HA2 -0.235 3.730 3.960 0.009 0.000 0.296 239 G HA3 -0.235 3.730 3.960 0.009 0.000 0.296 239 G C 0.038 174.943 174.900 0.009 0.000 1.040 239 G CA -0.137 44.967 45.100 0.006 0.000 1.004 239 G HN 0.834 nan 8.290 nan 0.000 0.509 240 R N -0.399 120.106 120.500 0.008 0.000 2.604 240 R HA 0.586 4.931 4.340 0.009 0.000 0.270 240 R C 0.625 176.924 176.300 -0.001 0.000 1.052 240 R CA 0.042 56.147 56.100 0.007 0.000 0.902 240 R CB 1.081 31.395 30.300 0.024 0.000 1.233 240 R HN 0.662 nan 8.270 nan 0.000 0.455 241 G N 1.500 110.286 108.800 -0.022 0.000 2.636 241 G HA2 0.128 4.094 3.960 0.009 0.000 0.246 241 G HA3 0.128 4.094 3.960 0.009 0.000 0.246 241 G C -0.536 174.340 174.900 -0.040 0.000 1.216 241 G CA -0.264 44.817 45.100 -0.032 0.000 0.854 241 G HN 0.533 nan 8.290 nan 0.000 0.572 242 D N -0.432 119.963 120.400 -0.009 0.000 2.304 242 D HA 0.306 4.952 4.640 0.009 0.000 0.247 242 D C -0.086 176.217 176.300 0.005 0.000 1.089 242 D CA 0.052 54.082 54.000 0.050 0.000 0.910 242 D CB 0.897 41.739 40.800 0.070 0.000 1.199 242 D HN 0.098 nan 8.370 nan 0.000 0.426 243 F N 1.786 121.764 119.950 0.047 0.000 2.467 243 F HA 0.272 4.805 4.527 0.010 0.000 0.362 243 F C 1.134 176.961 175.800 0.046 0.000 1.090 243 F CA 0.105 58.118 58.000 0.021 0.000 1.202 243 F CB 0.500 39.498 39.000 -0.003 0.000 1.113 243 F HN -0.187 nan 8.300 nan 0.000 0.541 244 R N 3.758 124.380 120.500 0.204 0.000 2.621 244 R HA 0.503 4.848 4.340 0.009 0.000 0.284 244 R C -1.161 175.286 176.300 0.245 0.000 0.998 244 R CA -0.908 55.328 56.100 0.226 0.000 0.895 244 R CB 2.177 32.635 30.300 0.263 0.000 1.195 244 R HN 0.618 nan 8.270 nan 0.000 0.450 245 I N 2.277 122.972 120.570 0.209 0.000 2.315 245 I HA 0.161 4.336 4.170 0.009 0.000 0.291 245 I C 0.587 176.910 176.117 0.342 0.000 1.006 245 I CA -0.382 61.044 61.300 0.209 0.000 1.265 245 I CB 1.076 39.138 38.000 0.102 0.000 1.387 245 I HN 0.518 nan 8.210 nan 0.000 0.475 246 W N 3.492 124.834 121.300 0.069 0.000 2.388 246 W HA -0.063 4.602 4.660 0.008 0.000 0.294 246 W C 0.924 177.551 176.519 0.181 0.000 1.212 246 W CA 0.078 57.531 57.345 0.179 0.000 1.271 246 W CB -0.853 28.696 29.460 0.149 0.000 1.126 246 W HN 0.407 nan 8.180 nan 0.000 0.535 247 N N 0.071 118.933 118.700 0.271 0.000 2.492 247 N HA 0.013 4.758 4.740 0.009 0.000 0.260 247 N C 1.301 176.876 175.510 0.107 0.000 1.215 247 N CA 0.861 53.995 53.050 0.139 0.000 0.923 247 N CB 0.754 39.259 38.487 0.030 0.000 1.092 247 N HN -0.090 nan 8.380 nan 0.000 0.448 248 S N 0.852 116.607 115.700 0.092 0.000 2.436 248 S HA -0.025 4.450 4.470 0.009 0.000 0.228 248 S C 0.325 174.922 174.600 -0.005 0.000 1.014 248 S CA 0.594 58.832 58.200 0.064 0.000 0.950 248 S CB 0.059 63.317 63.200 0.097 0.000 0.784 248 S HN 0.645 nan 8.310 nan 0.000 0.504 249 Q N -0.590 119.192 119.800 -0.030 0.000 2.423 249 Q HA 0.514 4.859 4.340 0.009 0.000 0.278 249 Q C 0.256 176.175 176.000 -0.135 0.000 1.097 249 Q CA -0.575 55.170 55.803 -0.096 0.000 0.809 249 Q CB 1.979 30.681 28.738 -0.061 0.000 1.391 249 Q HN 0.113 nan 8.270 nan 0.000 0.428 250 L N 0.118 121.239 121.223 -0.171 0.000 2.131 250 L HA -0.005 4.340 4.340 0.009 0.000 0.210 250 L C 0.426 177.155 176.870 -0.234 0.000 1.092 250 L CA 0.882 55.622 54.840 -0.167 0.000 0.759 250 L CB 0.068 42.026 42.059 -0.168 0.000 0.903 250 L HN 0.280 nan 8.230 nan 0.000 0.435 251 V N 0.949 120.638 119.914 -0.374 0.000 2.409 251 V HA 0.467 4.592 4.120 0.009 0.000 0.291 251 V C -0.186 175.385 176.094 -0.872 0.000 1.020 251 V CA -0.660 61.242 62.300 -0.664 0.000 0.848 251 V CB 1.594 32.875 31.823 -0.903 0.000 0.990 251 V HN 0.184 nan 8.190 nan 0.000 0.430 252 R N 2.721 122.832 120.500 -0.648 0.000 2.740 252 R HA 0.512 4.858 4.340 0.009 0.000 0.273 252 R C -1.778 174.288 176.300 -0.390 0.000 0.998 252 R CA -0.831 54.997 56.100 -0.454 0.000 0.900 252 R CB 2.511 32.711 30.300 -0.168 0.000 1.223 252 R HN 0.559 nan 8.270 nan 0.000 0.466 253 Y N 0.343 120.625 120.300 -0.030 0.000 2.310 253 Y HA 0.408 4.963 4.550 0.009 0.000 0.326 253 Y C 0.979 176.849 175.900 -0.051 0.000 1.151 253 Y CA -0.553 57.552 58.100 0.008 0.000 1.195 253 Y CB 0.986 39.526 38.460 0.133 0.000 1.210 253 Y HN 0.672 nan 8.280 nan 0.000 0.483 254 A N 1.548 124.413 122.820 0.074 0.000 2.483 254 A HA 0.525 4.850 4.320 0.009 0.000 0.238 254 A C 0.591 177.953 177.584 -0.370 0.000 1.070 254 A CA 0.331 52.246 52.037 -0.202 0.000 0.770 254 A CB -0.314 18.508 19.000 -0.296 0.000 1.008 254 A HN 0.941 nan 8.150 nan 0.000 0.497 255 G N 0.657 109.213 108.800 -0.406 0.000 2.675 255 G HA2 0.546 4.511 3.960 0.009 0.000 0.297 255 G HA3 0.546 4.511 3.960 0.009 0.000 0.297 255 G C -1.234 173.479 174.900 -0.313 0.000 1.399 255 G CA -0.262 44.642 45.100 -0.327 0.000 0.981 255 G HN 0.499 nan 8.290 nan 0.000 0.519 256 Y N 1.327 121.640 120.300 0.021 0.000 2.353 256 Y HA 0.456 5.012 4.550 0.009 0.000 0.340 256 Y C 0.891 176.790 175.900 -0.002 0.000 0.972 256 Y CA -1.143 56.969 58.100 0.019 0.000 1.157 256 Y CB 1.418 39.884 38.460 0.010 0.000 1.157 256 Y HN 0.505 nan 8.280 nan 0.000 0.495 257 R N 3.234 123.819 120.500 0.141 0.000 2.401 257 R HA 0.155 4.500 4.340 0.009 0.000 0.299 257 R C -0.329 176.012 176.300 0.068 0.000 1.064 257 R CA -0.351 55.794 56.100 0.077 0.000 1.000 257 R CB 0.453 30.784 30.300 0.053 0.000 0.973 257 R HN 0.631 nan 8.270 nan 0.000 0.438 258 Q N 2.209 122.037 119.800 0.046 0.000 2.199 258 Q HA 0.008 4.354 4.340 0.009 0.000 0.232 258 Q C 0.412 176.422 176.000 0.016 0.000 0.969 258 Q CA -0.380 55.439 55.803 0.028 0.000 0.925 258 Q CB 1.254 30.005 28.738 0.021 0.000 1.198 258 Q HN 0.588 nan 8.270 nan 0.000 0.494 259 Q N 1.048 120.851 119.800 0.005 0.000 2.167 259 Q HA -0.141 4.204 4.340 0.009 0.000 0.202 259 Q C 0.694 176.695 176.000 0.003 0.000 0.970 259 Q CA 1.876 57.679 55.803 0.002 0.000 0.855 259 Q CB 0.159 28.894 28.738 -0.005 0.000 0.911 259 Q HN 0.631 nan 8.270 nan 0.000 0.438 260 D N -2.348 118.054 120.400 0.004 0.000 2.363 260 D HA 0.028 4.674 4.640 0.009 0.000 0.226 260 D C 1.032 177.336 176.300 0.007 0.000 1.020 260 D CA 0.815 54.817 54.000 0.004 0.000 0.892 260 D CB 0.227 41.029 40.800 0.002 0.000 0.900 260 D HN 0.435 nan 8.370 nan 0.000 0.531 261 G N 1.114 109.920 108.800 0.010 0.000 2.268 261 G HA2 -0.344 3.622 3.960 0.009 0.000 0.240 261 G HA3 -0.344 3.622 3.960 0.009 0.000 0.240 261 G C 0.663 175.571 174.900 0.014 0.000 1.010 261 G CA 0.441 45.549 45.100 0.013 0.000 0.618 261 G HN 0.669 nan 8.290 nan 0.000 0.516 262 S N -0.657 115.051 115.700 0.012 0.000 2.633 262 S HA 0.663 5.138 4.470 0.009 0.000 0.257 262 S C 0.122 174.729 174.600 0.011 0.000 1.265 262 S CA 0.221 58.428 58.200 0.010 0.000 0.980 262 S CB 1.939 65.144 63.200 0.008 0.000 1.017 262 S HN 1.203 nan 8.310 nan 0.000 0.577 263 V N 0.926 120.839 119.914 -0.002 0.000 2.531 263 V HA 0.516 4.642 4.120 0.009 0.000 0.301 263 V C -0.003 176.079 176.094 -0.020 0.000 1.034 263 V CA -0.798 61.498 62.300 -0.008 0.000 0.865 263 V CB 1.530 33.328 31.823 -0.042 0.000 0.995 263 V HN 0.912 nan 8.190 nan 0.000 0.424 264 R N 2.801 123.320 120.500 0.031 0.000 2.254 264 R HA 0.652 4.998 4.340 0.009 0.000 0.318 264 R C 0.700 176.992 176.300 -0.014 0.000 1.031 264 R CA 1.063 57.188 56.100 0.042 0.000 0.905 264 R CB 0.937 31.319 30.300 0.137 0.000 1.050 264 R HN 1.214 nan 8.270 nan 0.000 0.456 265 G N 2.954 111.673 108.800 -0.136 0.000 2.484 265 G HA2 -0.257 3.708 3.960 0.009 0.000 0.225 265 G HA3 -0.257 3.708 3.960 0.009 0.000 0.225 265 G C -1.255 173.329 174.900 -0.527 0.000 1.250 265 G CA -0.044 44.906 45.100 -0.250 0.000 0.926 265 G HN 0.645 nan 8.290 nan 0.000 0.581 266 D N 1.575 121.752 120.400 -0.372 0.000 2.396 266 D HA 0.578 5.223 4.640 0.009 0.000 0.225 266 D C -1.037 175.146 176.300 -0.195 0.000 1.121 266 D CA -2.034 51.733 54.000 -0.389 0.000 0.853 266 D CB 1.467 42.324 40.800 0.095 0.000 1.043 266 D HN -0.005 nan 8.370 nan 0.000 0.500 267 P HA -0.065 nan 4.420 nan 0.000 0.222 267 P C 0.953 178.247 177.300 -0.010 0.000 1.147 267 P CA 0.756 63.806 63.100 -0.083 0.000 0.790 267 P CB 0.237 31.899 31.700 -0.063 0.000 0.780 268 A N -0.308 122.522 122.820 0.016 0.000 2.070 268 A HA -0.148 4.178 4.320 0.009 0.000 0.220 268 A C 1.593 179.219 177.584 0.070 0.000 1.159 268 A CA 1.465 53.547 52.037 0.074 0.000 0.656 268 A CB -0.874 18.193 19.000 0.113 0.000 0.800 268 A HN 0.164 nan 8.150 nan 0.000 0.453 269 N N -0.708 118.014 118.700 0.036 0.000 2.234 269 N HA 0.160 4.906 4.740 0.009 0.000 0.227 269 N C 1.022 176.523 175.510 -0.014 0.000 1.151 269 N CA 0.130 53.194 53.050 0.022 0.000 0.865 269 N CB 0.685 39.182 38.487 0.016 0.000 1.066 269 N HN 0.173 nan 8.380 nan 0.000 0.515 270 V N 0.992 120.902 119.914 -0.007 0.000 2.287 270 V HA -0.237 3.889 4.120 0.009 0.000 0.248 270 V C 2.411 178.502 176.094 -0.006 0.000 1.053 270 V CA 1.818 64.112 62.300 -0.010 0.000 1.027 270 V CB -0.205 31.623 31.823 0.008 0.000 0.646 270 V HN 0.385 nan 8.190 nan 0.000 0.447 271 E N -0.457 119.743 120.200 0.001 0.000 2.031 271 E HA -0.246 4.109 4.350 0.009 0.000 0.193 271 E C 2.170 178.688 176.600 -0.136 0.000 0.994 271 E CA 1.634 58.009 56.400 -0.042 0.000 0.800 271 E CB -0.162 29.552 29.700 0.023 0.000 0.752 271 E HN 0.475 nan 8.360 nan 0.000 0.447 272 I N 0.910 121.413 120.570 -0.112 0.000 2.361 272 I HA -0.221 3.955 4.170 0.009 0.000 0.251 272 I C 2.042 178.107 176.117 -0.086 0.000 1.133 272 I CA 1.541 62.754 61.300 -0.144 0.000 1.413 272 I CB -0.369 37.604 38.000 -0.046 0.000 1.073 272 I HN 0.083 nan 8.210 nan 0.000 0.424 273 T N 0.141 114.669 114.554 -0.044 0.000 2.746 273 T HA -0.174 4.181 4.350 0.009 0.000 0.267 273 T C 1.759 176.525 174.700 0.110 0.000 1.039 273 T CA 1.785 63.903 62.100 0.029 0.000 1.142 273 T CB -0.258 68.611 68.868 0.001 0.000 0.866 273 T HN 0.463 nan 8.240 nan 0.000 0.444 274 E N 0.549 120.779 120.200 0.050 0.000 2.150 274 E HA 0.014 4.369 4.350 0.009 0.000 0.193 274 E C 2.161 178.782 176.600 0.035 0.000 0.985 274 E CA 0.582 57.015 56.400 0.054 0.000 0.814 274 E CB -0.204 29.506 29.700 0.017 0.000 0.752 274 E HN 0.411 nan 8.360 nan 0.000 0.466 275 L N 0.146 121.356 121.223 -0.022 0.000 2.056 275 L HA -0.209 4.136 4.340 0.009 0.000 0.207 275 L C 2.505 179.467 176.870 0.154 0.000 1.078 275 L CA 0.690 55.549 54.840 0.031 0.000 0.749 275 L CB -0.360 41.637 42.059 -0.103 0.000 0.901 275 L HN 0.316 nan 8.230 nan 0.000 0.433 276 C N 0.010 119.363 119.300 0.087 0.000 2.429 276 C HA -0.149 4.316 4.460 0.009 0.000 0.277 276 C C 2.728 177.877 174.990 0.265 0.000 1.262 276 C CA 0.508 59.592 59.018 0.109 0.000 1.733 276 C CB -0.641 27.077 27.740 -0.037 0.000 2.010 276 C HN 0.420 nan 8.230 nan 0.000 0.483 277 I N 0.381 121.127 120.570 0.293 0.000 2.179 277 I HA -0.276 3.900 4.170 0.009 0.000 0.242 277 I C 2.686 178.862 176.117 0.099 0.000 1.088 277 I CA 1.583 63.018 61.300 0.224 0.000 1.357 277 I CB -0.682 37.419 38.000 0.170 0.000 1.051 277 I HN 0.427 nan 8.210 nan 0.000 0.409 278 Q N -0.150 119.679 119.800 0.048 0.000 2.181 278 Q HA -0.244 4.101 4.340 0.009 0.000 0.205 278 Q C 1.341 177.238 176.000 -0.172 0.000 0.980 278 Q CA 1.534 57.292 55.803 -0.074 0.000 0.862 278 Q CB -0.165 28.498 28.738 -0.124 0.000 0.905 278 Q HN 0.627 nan 8.270 nan 0.000 0.429 279 H N -1.882 117.176 119.070 -0.020 0.000 2.538 279 H HA 0.213 4.774 4.556 0.009 0.000 0.286 279 H C 0.715 176.017 175.328 -0.043 0.000 1.035 279 H CA 0.520 56.529 56.048 -0.065 0.000 1.169 279 H CB 0.684 30.363 29.762 -0.139 0.000 1.417 279 H HN 0.402 nan 8.280 nan 0.000 0.567 280 G N -0.339 108.503 108.800 0.070 0.000 2.163 280 G HA2 -0.251 3.715 3.960 0.009 0.000 0.213 280 G HA3 -0.251 3.715 3.960 0.009 0.000 0.213 280 G C -0.166 174.802 174.900 0.114 0.000 0.991 280 G CA -0.233 44.896 45.100 0.048 0.000 0.653 280 G HN 0.357 nan 8.290 nan 0.000 0.518 281 W N 2.757 124.036 121.300 -0.035 0.000 2.266 281 W HA 0.624 5.290 4.660 0.009 0.000 0.317 281 W C 0.385 176.896 176.519 -0.012 0.000 1.310 281 W CA 0.205 57.534 57.345 -0.028 0.000 1.207 281 W CB 0.700 30.153 29.460 -0.011 0.000 1.199 281 W HN 0.062 nan 8.180 nan 0.000 0.544 282 T N 9.813 124.087 114.554 -0.467 0.000 2.727 282 T HA 0.176 4.531 4.350 0.009 0.000 0.295 282 T C -2.106 171.862 174.700 -1.220 0.000 0.915 282 T CA -0.849 60.896 62.100 -0.593 0.000 1.066 282 T CB 0.340 69.004 68.868 -0.342 0.000 0.891 282 T HN 0.224 nan 8.240 nan 0.000 0.516 283 P HA 0.301 nan 4.420 nan 0.000 0.278 283 P C 0.551 177.431 177.300 -0.701 0.000 1.238 283 P CA -0.327 62.048 63.100 -1.209 0.000 0.794 283 P CB 0.887 32.292 31.700 -0.492 0.000 0.955 284 G N 1.441 109.984 108.800 -0.429 0.000 2.504 284 G HA2 0.109 4.074 3.960 0.009 0.000 0.257 284 G HA3 0.109 4.074 3.960 0.009 0.000 0.257 284 G C 0.118 174.751 174.900 -0.445 0.000 1.451 284 G CA -0.198 44.781 45.100 -0.201 0.000 1.059 284 G HN 0.589 nan 8.290 nan 0.000 0.550 285 N N -1.346 117.204 118.700 -0.250 0.000 2.471 285 N HA 0.241 4.986 4.740 0.009 0.000 0.270 285 N C 0.201 175.696 175.510 -0.026 0.000 1.490 285 N CA 0.248 53.096 53.050 -0.338 0.000 0.850 285 N CB 0.523 38.839 38.487 -0.284 0.000 1.411 285 N HN 0.668 nan 8.380 nan 0.000 0.488 286 G N -0.569 108.328 108.800 0.161 0.000 2.601 286 G HA2 0.341 4.306 3.960 0.009 0.000 0.317 286 G HA3 0.341 4.306 3.960 0.009 0.000 0.317 286 G C 0.554 175.536 174.900 0.137 0.000 1.246 286 G CA -0.473 44.715 45.100 0.145 0.000 1.012 286 G HN 0.212 nan 8.290 nan 0.000 0.494 287 R N -1.232 119.238 120.500 -0.050 0.000 2.240 287 R HA 0.118 4.464 4.340 0.009 0.000 0.203 287 R C -0.150 175.692 176.300 -0.763 0.000 1.011 287 R CA 0.748 56.617 56.100 -0.386 0.000 1.007 287 R CB 0.073 30.002 30.300 -0.619 0.000 0.911 287 R HN 0.382 nan 8.270 nan 0.000 0.468 288 F N 0.517 120.419 119.950 -0.080 0.000 2.619 288 F HA 0.240 4.772 4.527 0.009 0.000 0.382 288 F C -0.749 175.021 175.800 -0.050 0.000 1.466 288 F CA -1.238 56.465 58.000 -0.495 0.000 1.137 288 F CB 0.532 39.081 39.000 -0.751 0.000 1.205 288 F HN -0.281 nan 8.300 nan 0.000 0.525 289 D N 1.670 122.242 120.400 0.288 0.000 2.317 289 D HA 0.179 4.824 4.640 0.009 0.000 0.252 289 D C 0.276 176.834 176.300 0.430 0.000 1.174 289 D CA 0.206 54.441 54.000 0.390 0.000 0.866 289 D CB 2.069 43.157 40.800 0.481 0.000 1.127 289 D HN -0.072 nan 8.370 nan 0.000 0.467 290 V N 3.858 123.983 119.914 0.352 0.000 2.529 290 V HA 0.005 4.130 4.120 0.009 0.000 0.292 290 V C 1.048 177.139 176.094 -0.006 0.000 1.028 290 V CA -0.348 62.035 62.300 0.139 0.000 1.074 290 V CB 0.335 32.198 31.823 0.067 0.000 0.958 290 V HN 0.349 nan 8.190 nan 0.000 0.481 291 L N 8.059 129.176 121.223 -0.177 0.000 2.452 291 L HA 0.302 4.648 4.340 0.009 0.000 0.267 291 L C -1.652 174.950 176.870 -0.446 0.000 1.188 291 L CA -1.317 53.264 54.840 -0.431 0.000 0.821 291 L CB 0.843 42.693 42.059 -0.349 0.000 1.102 291 L HN 0.494 nan 8.230 nan 0.000 0.470 292 P HA 0.191 nan 4.420 nan 0.000 0.276 292 P C -1.087 176.035 177.300 -0.296 0.000 1.261 292 P CA -0.640 62.180 63.100 -0.467 0.000 0.800 292 P CB 0.897 32.195 31.700 -0.670 0.000 1.066 293 L N 1.090 122.224 121.223 -0.149 0.000 2.289 293 L HA 0.300 4.645 4.340 0.009 0.000 0.285 293 L C 0.036 176.861 176.870 -0.075 0.000 1.049 293 L CA -0.436 54.369 54.840 -0.059 0.000 0.804 293 L CB 0.187 42.282 42.059 0.060 0.000 1.195 293 L HN 0.236 nan 8.230 nan 0.000 0.428 294 L N 5.387 126.554 121.223 -0.093 0.000 2.276 294 L HA 0.509 4.854 4.340 0.009 0.000 0.286 294 L C -0.607 176.149 176.870 -0.189 0.000 1.024 294 L CA -0.032 54.670 54.840 -0.230 0.000 0.826 294 L CB 0.732 42.593 42.059 -0.330 0.000 1.211 294 L HN 0.381 nan 8.230 nan 0.000 0.422 295 L N 4.126 125.257 121.223 -0.152 0.000 2.341 295 L HA 0.581 4.927 4.340 0.009 0.000 0.278 295 L C -0.346 176.445 176.870 -0.131 0.000 1.005 295 L CA -0.589 54.211 54.840 -0.068 0.000 0.818 295 L CB 2.041 44.105 42.059 0.009 0.000 1.259 295 L HN 0.541 nan 8.230 nan 0.000 0.418 296 Q N 2.624 122.380 119.800 -0.074 0.000 2.309 296 Q HA 0.693 5.038 4.340 0.009 0.000 0.270 296 Q C -1.137 174.803 176.000 -0.101 0.000 1.023 296 Q CA -0.501 55.257 55.803 -0.074 0.000 0.758 296 Q CB 2.111 30.902 28.738 0.089 0.000 1.247 296 Q HN 0.785 nan 8.270 nan 0.000 0.455 297 A N 4.910 127.624 122.820 -0.176 0.000 2.286 297 A HA 0.650 4.976 4.320 0.009 0.000 0.286 297 A C -2.401 174.936 177.584 -0.411 0.000 1.097 297 A CA -1.645 50.142 52.037 -0.416 0.000 0.821 297 A CB 0.122 18.976 19.000 -0.244 0.000 1.076 297 A HN 0.652 nan 8.150 nan 0.000 0.490 298 P HA 0.033 nan 4.420 nan 0.000 0.260 298 P C -0.628 176.572 177.300 -0.166 0.000 1.172 298 P CA 0.995 63.888 63.100 -0.346 0.000 0.760 298 P CB 0.130 31.623 31.700 -0.346 0.000 0.773 299 D N 0.251 120.599 120.400 -0.088 0.000 3.012 299 D HA -0.181 4.464 4.640 0.009 0.000 0.222 299 D C -0.121 176.162 176.300 -0.029 0.000 1.167 299 D CA 1.288 55.266 54.000 -0.037 0.000 0.854 299 D CB -0.959 39.822 40.800 -0.030 0.000 1.107 299 D HN 0.558 nan 8.370 nan 0.000 0.421 300 E N -0.693 119.481 120.200 -0.043 0.000 2.299 300 E HA 0.677 5.033 4.350 0.009 0.000 0.265 300 E C -0.042 176.543 176.600 -0.025 0.000 0.911 300 E CA -0.850 55.528 56.400 -0.036 0.000 0.789 300 E CB 1.656 31.320 29.700 -0.060 0.000 1.246 300 E HN 0.138 nan 8.360 nan 0.000 0.427 301 A N 2.742 125.546 122.820 -0.027 0.000 2.483 301 A HA 0.257 4.583 4.320 0.009 0.000 0.238 301 A C -2.079 175.396 177.584 -0.181 0.000 1.070 301 A CA -0.874 51.132 52.037 -0.052 0.000 0.770 301 A CB -0.452 18.539 19.000 -0.015 0.000 1.008 301 A HN 0.301 nan 8.150 nan 0.000 0.497 302 P HA 0.212 nan 4.420 nan 0.000 0.271 302 P C -0.613 176.408 177.300 -0.465 0.000 1.218 302 P CA 0.127 62.850 63.100 -0.627 0.000 0.780 302 P CB 0.718 31.539 31.700 -1.465 0.000 0.901 303 E N 0.574 120.582 120.200 -0.319 0.000 2.227 303 E HA 0.463 4.818 4.350 0.009 0.000 0.268 303 E C -0.868 175.499 176.600 -0.388 0.000 0.907 303 E CA -1.068 55.150 56.400 -0.303 0.000 0.786 303 E CB 1.666 31.255 29.700 -0.184 0.000 1.191 303 E HN 0.283 nan 8.360 nan 0.000 0.411 304 L N 2.961 123.848 121.223 -0.561 0.000 2.289 304 L HA 0.485 4.831 4.340 0.009 0.000 0.285 304 L C -1.627 174.731 176.870 -0.854 0.000 1.049 304 L CA 0.047 54.589 54.840 -0.496 0.000 0.804 304 L CB 0.280 42.155 42.059 -0.305 0.000 1.195 304 L HN 0.421 nan 8.230 nan 0.000 0.428 305 F N 4.284 124.007 119.950 -0.379 0.000 2.562 305 F HA 0.420 4.953 4.527 0.010 0.000 0.319 305 F C -0.375 175.165 175.800 -0.434 0.000 1.154 305 F CA -0.871 56.765 58.000 -0.608 0.000 0.931 305 F CB 1.809 40.125 39.000 -1.140 0.000 1.198 305 F HN 0.039 nan 8.300 nan 0.000 0.444 306 V N 4.819 124.638 119.914 -0.158 0.000 2.488 306 V HA 0.194 4.319 4.120 0.009 0.000 0.277 306 V C 0.301 176.482 176.094 0.144 0.000 1.046 306 V CA -0.622 61.670 62.300 -0.014 0.000 0.986 306 V CB 1.001 32.859 31.823 0.057 0.000 0.989 306 V HN 0.522 nan 8.190 nan 0.000 0.475 307 L N 7.576 128.911 121.223 0.185 0.000 2.410 307 L HA 0.277 4.623 4.340 0.009 0.000 0.273 307 L C -2.079 174.897 176.870 0.177 0.000 1.144 307 L CA -1.430 53.563 54.840 0.255 0.000 0.863 307 L CB 0.346 42.484 42.059 0.133 0.000 1.140 307 L HN 0.460 nan 8.230 nan 0.000 0.463 308 P HA 0.119 nan 4.420 nan 0.000 0.271 308 P C -2.038 175.314 177.300 0.086 0.000 1.233 308 P CA -1.176 61.998 63.100 0.124 0.000 0.764 308 P CB 0.425 32.191 31.700 0.110 0.000 0.825 309 P HA -0.254 nan 4.420 nan 0.000 0.217 309 P C 1.373 178.705 177.300 0.053 0.000 1.151 309 P CA 1.423 64.566 63.100 0.071 0.000 0.849 309 P CB -0.182 31.563 31.700 0.074 0.000 0.787 310 E N -0.489 119.738 120.200 0.045 0.000 2.333 310 E HA -0.154 4.201 4.350 0.009 0.000 0.198 310 E C 1.553 178.168 176.600 0.025 0.000 1.007 310 E CA 1.044 57.463 56.400 0.032 0.000 0.845 310 E CB -0.944 28.771 29.700 0.026 0.000 0.766 310 E HN 0.237 nan 8.360 nan 0.000 0.507 311 L N 0.943 122.182 121.223 0.027 0.000 2.341 311 L HA 0.031 4.377 4.340 0.009 0.000 0.214 311 L C 0.792 177.676 176.870 0.023 0.000 1.115 311 L CA 0.580 55.430 54.840 0.017 0.000 0.820 311 L CB 0.456 42.517 42.059 0.003 0.000 0.944 311 L HN -0.089 nan 8.230 nan 0.000 0.452 312 V N 1.495 121.426 119.914 0.029 0.000 2.304 312 V HA 0.174 4.299 4.120 0.009 0.000 0.262 312 V C -0.032 176.090 176.094 0.047 0.000 1.061 312 V CA -0.803 61.514 62.300 0.028 0.000 0.872 312 V CB 0.819 32.649 31.823 0.012 0.000 1.077 312 V HN -0.009 nan 8.190 nan 0.000 0.480 313 L N 5.487 126.743 121.223 0.056 0.000 2.418 313 L HA 0.341 4.687 4.340 0.009 0.000 0.274 313 L C 0.272 177.180 176.870 0.064 0.000 1.135 313 L CA 0.911 55.778 54.840 0.045 0.000 0.870 313 L CB 0.181 42.262 42.059 0.037 0.000 1.154 313 L HN 0.647 nan 8.230 nan 0.000 0.462 314 E N 3.152 123.369 120.200 0.029 0.000 2.263 314 E HA 0.597 4.952 4.350 0.009 0.000 0.264 314 E C -1.384 175.162 176.600 -0.090 0.000 0.923 314 E CA -1.011 55.404 56.400 0.025 0.000 0.802 314 E CB 2.381 32.126 29.700 0.075 0.000 1.228 314 E HN 0.360 nan 8.360 nan 0.000 0.417 315 V N 3.125 122.949 119.914 -0.149 0.000 2.376 315 V HA 0.284 4.409 4.120 0.009 0.000 0.287 315 V C -2.412 173.611 176.094 -0.118 0.000 1.015 315 V CA -2.047 60.099 62.300 -0.257 0.000 0.834 315 V CB 1.180 32.581 31.823 -0.705 0.000 1.001 315 V HN 0.539 nan 8.190 nan 0.000 0.428 316 P HA 0.210 nan 4.420 nan 0.000 0.268 316 P C -0.557 176.749 177.300 0.010 0.000 1.204 316 P CA -0.001 63.070 63.100 -0.048 0.000 0.768 316 P CB 0.552 32.233 31.700 -0.032 0.000 0.842 317 L N 3.631 124.894 121.223 0.067 0.000 2.276 317 L HA 0.417 4.763 4.340 0.009 0.000 0.286 317 L C 1.024 178.061 176.870 0.278 0.000 1.061 317 L CA -0.133 54.820 54.840 0.189 0.000 0.807 317 L CB 0.485 42.720 42.059 0.294 0.000 1.177 317 L HN 0.500 nan 8.230 nan 0.000 0.429 318 E N 2.029 122.357 120.200 0.213 0.000 2.393 318 E HA 0.402 4.757 4.350 0.009 0.000 0.273 318 E C -1.295 175.309 176.600 0.006 0.000 0.918 318 E CA -0.947 55.580 56.400 0.211 0.000 0.773 318 E CB 2.219 32.010 29.700 0.151 0.000 1.275 318 E HN 0.459 nan 8.360 nan 0.000 0.451 319 H N 1.667 120.593 119.070 -0.239 0.000 2.479 319 H HA 0.228 4.789 4.556 0.009 0.000 0.335 319 H C -1.707 173.382 175.328 -0.398 0.000 1.142 319 H CA -2.222 53.550 56.048 -0.458 0.000 1.234 319 H CB 1.930 31.309 29.762 -0.640 0.000 1.503 319 H HN 0.448 nan 8.280 nan 0.000 0.510 320 P HA -0.095 nan 4.420 nan 0.000 0.219 320 P C 0.946 178.083 177.300 -0.271 0.000 1.150 320 P CA 1.513 64.152 63.100 -0.767 0.000 0.814 320 P CB 0.413 31.544 31.700 -0.949 0.000 0.787 321 T N -4.483 110.066 114.554 -0.008 0.000 2.954 321 T HA 0.229 4.584 4.350 0.009 0.000 0.252 321 T C 0.787 175.447 174.700 -0.067 0.000 0.983 321 T CA -0.192 61.908 62.100 0.000 0.000 0.941 321 T CB -0.493 68.380 68.868 0.010 0.000 1.141 321 T HN -0.071 nan 8.240 nan 0.000 0.500 322 L N 2.521 123.646 121.223 -0.163 0.000 2.282 322 L HA 0.429 4.774 4.340 0.009 0.000 0.287 322 L C 1.127 177.634 176.870 -0.605 0.000 1.075 322 L CA -0.366 54.090 54.840 -0.640 0.000 0.839 322 L CB 0.871 42.178 42.059 -1.254 0.000 1.219 322 L HN 0.191 nan 8.230 nan 0.000 0.434 323 E N 3.469 123.441 120.200 -0.380 0.000 2.208 323 E HA -0.155 4.201 4.350 0.009 0.000 0.193 323 E C 1.473 178.034 176.600 -0.065 0.000 0.988 323 E CA 1.101 57.414 56.400 -0.144 0.000 0.828 323 E CB 0.102 29.791 29.700 -0.017 0.000 0.763 323 E HN 0.791 nan 8.360 nan 0.000 0.478 324 W N -0.258 121.095 121.300 0.089 0.000 2.595 324 W HA -0.001 4.664 4.660 0.009 0.000 0.257 324 W C 1.378 177.955 176.519 0.098 0.000 1.267 324 W CA -0.231 57.156 57.345 0.070 0.000 1.300 324 W CB -0.768 28.712 29.460 0.034 0.000 1.120 324 W HN -0.040 nan 8.180 nan 0.000 0.618 325 F N 3.020 122.821 119.950 -0.249 0.000 2.171 325 F HA -0.089 4.443 4.527 0.009 0.000 0.300 325 F C 2.663 178.507 175.800 0.073 0.000 1.090 325 F CA 2.715 60.664 58.000 -0.085 0.000 1.293 325 F CB -0.582 38.218 39.000 -0.334 0.000 1.013 325 F HN -0.087 nan 8.300 nan 0.000 0.486 326 A N 0.074 123.040 122.820 0.244 0.000 1.978 326 A HA -0.097 4.228 4.320 0.009 0.000 0.220 326 A C 2.286 179.935 177.584 0.108 0.000 1.170 326 A CA 1.538 53.677 52.037 0.171 0.000 0.636 326 A CB -1.419 17.656 19.000 0.125 0.000 0.810 326 A HN 0.430 nan 8.150 nan 0.000 0.448 327 A N -1.041 121.854 122.820 0.126 0.000 2.168 327 A HA 0.167 4.493 4.320 0.009 0.000 0.215 327 A C 1.616 179.240 177.584 0.067 0.000 1.152 327 A CA 0.969 53.068 52.037 0.103 0.000 0.716 327 A CB -0.325 18.756 19.000 0.135 0.000 0.794 327 A HN 0.354 nan 8.150 nan 0.000 0.465 328 L N -0.894 120.342 121.223 0.022 0.000 2.465 328 L HA 0.113 4.458 4.340 0.009 0.000 0.224 328 L C 1.875 178.755 176.870 0.016 0.000 1.145 328 L CA 1.032 55.855 54.840 -0.029 0.000 0.834 328 L CB -1.518 40.422 42.059 -0.199 0.000 0.944 328 L HN 0.619 nan 8.230 nan 0.000 0.451 329 G N -0.096 108.719 108.800 0.026 0.000 2.225 329 G HA2 -0.300 3.665 3.960 0.009 0.000 0.267 329 G HA3 -0.300 3.665 3.960 0.009 0.000 0.267 329 G C 0.387 175.288 174.900 0.001 0.000 1.024 329 G CA 0.385 45.510 45.100 0.041 0.000 0.784 329 G HN 0.343 nan 8.290 nan 0.000 0.507 330 L N -0.275 120.919 121.223 -0.048 0.000 2.418 330 L HA 0.764 5.109 4.340 0.009 0.000 0.265 330 L C 1.127 177.794 176.870 -0.338 0.000 1.143 330 L CA -0.559 54.178 54.840 -0.171 0.000 0.809 330 L CB 0.822 42.873 42.059 -0.015 0.000 1.124 330 L HN 0.554 nan 8.230 nan 0.000 0.456 331 R N 1.177 121.270 120.500 -0.679 0.000 2.733 331 R HA 0.489 4.834 4.340 0.009 0.000 0.272 331 R C -2.113 174.124 176.300 -0.105 0.000 1.029 331 R CA -0.962 54.910 56.100 -0.380 0.000 0.888 331 R CB 1.808 31.835 30.300 -0.455 0.000 1.251 331 R HN 0.671 nan 8.270 nan 0.000 0.464 332 W N 1.426 122.674 121.300 -0.087 0.000 3.075 332 W HA 0.392 5.057 4.660 0.008 0.000 0.334 332 W C -1.215 175.395 176.519 0.152 0.000 1.243 332 W CA -0.999 56.392 57.345 0.077 0.000 1.170 332 W CB 2.080 31.506 29.460 -0.058 0.000 1.452 332 W HN 0.676 nan 8.180 nan 0.000 0.572 333 Y N 0.761 121.016 120.300 -0.075 0.000 2.307 333 Y HA 0.578 5.133 4.550 0.008 0.000 0.324 333 Y C 0.837 176.985 175.900 0.414 0.000 1.238 333 Y CA -0.073 58.062 58.100 0.057 0.000 1.280 333 Y CB 0.291 38.648 38.460 -0.171 0.000 1.248 333 Y HN 0.372 nan 8.280 nan 0.000 0.508 334 A N 2.291 125.374 122.820 0.439 0.000 1.930 334 A HA -0.028 4.297 4.320 0.009 0.000 0.217 334 A C 0.584 178.526 177.584 0.596 0.000 1.175 334 A CA 0.882 53.215 52.037 0.493 0.000 0.627 334 A CB -0.434 18.709 19.000 0.238 0.000 0.815 334 A HN 0.697 nan 8.150 nan 0.000 0.443 335 L N 1.561 123.096 121.223 0.519 0.000 2.276 335 L HA 0.437 4.782 4.340 0.009 0.000 0.286 335 L C -2.622 174.409 176.870 0.268 0.000 1.024 335 L CA -2.271 52.762 54.840 0.321 0.000 0.826 335 L CB 1.806 43.989 42.059 0.206 0.000 1.211 335 L HN -0.028 nan 8.230 nan 0.000 0.422 336 P HA 0.360 nan 4.420 nan 0.000 0.292 336 P C -1.444 175.765 177.300 -0.152 0.000 1.326 336 P CA -0.326 62.651 63.100 -0.205 0.000 0.787 336 P CB 1.423 32.611 31.700 -0.855 0.000 0.903 337 A N 4.357 127.096 122.820 -0.134 0.000 2.466 337 A HA 0.435 4.761 4.320 0.009 0.000 0.291 337 A C -0.394 176.969 177.584 -0.368 0.000 1.234 337 A CA -0.648 51.243 52.037 -0.244 0.000 0.752 337 A CB 0.827 19.720 19.000 -0.179 0.000 1.153 337 A HN 0.292 nan 8.150 nan 0.000 0.458 338 V N 2.864 122.372 119.914 -0.677 0.000 2.508 338 V HA 0.308 4.433 4.120 0.009 0.000 0.281 338 V C 1.192 176.905 176.094 -0.636 0.000 1.041 338 V CA 1.016 62.887 62.300 -0.715 0.000 1.016 338 V CB 1.164 32.329 31.823 -1.095 0.000 0.984 338 V HN 1.095 nan 8.190 nan 0.000 0.478 339 S N 1.746 117.268 115.700 -0.296 0.000 2.733 339 S HA 0.055 4.531 4.470 0.009 0.000 0.247 339 S C 0.753 175.338 174.600 -0.025 0.000 1.043 339 S CA 0.091 58.200 58.200 -0.151 0.000 1.066 339 S CB -0.385 62.756 63.200 -0.098 0.000 1.045 339 S HN 0.914 nan 8.310 nan 0.000 0.586 340 N N 0.381 119.073 118.700 -0.013 0.000 2.204 340 N HA 0.305 5.050 4.740 0.009 0.000 0.219 340 N C 0.030 175.596 175.510 0.092 0.000 1.151 340 N CA -0.520 52.561 53.050 0.052 0.000 0.867 340 N CB 0.154 38.672 38.487 0.053 0.000 1.043 340 N HN 0.245 nan 8.380 nan 0.000 0.516 341 M N 1.444 121.114 119.600 0.117 0.000 2.314 341 M HA 0.272 4.757 4.480 0.009 0.000 0.342 341 M C -0.528 175.918 176.300 0.243 0.000 1.171 341 M CA -0.791 54.625 55.300 0.193 0.000 1.098 341 M CB 2.435 35.186 32.600 0.252 0.000 1.559 341 M HN 0.146 nan 8.290 nan 0.000 0.459 342 L N 3.653 124.997 121.223 0.201 0.000 2.290 342 L HA 0.358 4.703 4.340 0.009 0.000 0.284 342 L C -0.991 176.004 176.870 0.208 0.000 1.078 342 L CA -0.646 54.302 54.840 0.180 0.000 0.815 342 L CB 0.730 42.846 42.059 0.095 0.000 1.162 342 L HN 0.566 nan 8.230 nan 0.000 0.435 343 L N 5.746 127.099 121.223 0.216 0.000 2.257 343 L HA 0.396 4.741 4.340 0.009 0.000 0.290 343 L C -0.361 176.544 176.870 0.057 0.000 1.044 343 L CA 0.304 55.172 54.840 0.048 0.000 0.810 343 L CB 0.928 43.022 42.059 0.059 0.000 1.193 343 L HN 0.605 nan 8.230 nan 0.000 0.425 344 E N 6.607 126.754 120.200 -0.088 0.000 2.151 344 E HA 0.402 4.758 4.350 0.009 0.000 0.275 344 E C -1.529 174.987 176.600 -0.139 0.000 0.936 344 E CA -0.452 55.901 56.400 -0.078 0.000 0.777 344 E CB 1.130 30.781 29.700 -0.083 0.000 1.108 344 E HN 0.717 nan 8.360 nan 0.000 0.401 345 I N 2.631 123.120 120.570 -0.134 0.000 2.500 345 I HA 0.256 4.431 4.170 0.009 0.000 0.286 345 I C 0.701 176.611 176.117 -0.345 0.000 1.063 345 I CA -0.704 60.398 61.300 -0.329 0.000 1.062 345 I CB 1.988 39.735 38.000 -0.422 0.000 1.223 345 I HN 0.790 nan 8.210 nan 0.000 0.435 346 G N 4.194 112.840 108.800 -0.257 0.000 2.341 346 G HA2 -0.103 3.863 3.960 0.009 0.000 0.292 346 G HA3 -0.103 3.863 3.960 0.009 0.000 0.292 346 G C 1.034 176.002 174.900 0.114 0.000 1.021 346 G CA 0.811 45.938 45.100 0.045 0.000 0.905 346 G HN 1.568 nan 8.290 nan 0.000 0.508 347 G N -1.899 106.912 108.800 0.019 0.000 2.284 347 G HA2 -0.248 3.717 3.960 0.009 0.000 0.247 347 G HA3 -0.248 3.717 3.960 0.009 0.000 0.247 347 G C 0.571 175.418 174.900 -0.089 0.000 1.012 347 G CA 0.451 45.556 45.100 0.009 0.000 0.618 347 G HN 1.330 nan 8.290 nan 0.000 0.521 348 L N 1.003 122.113 121.223 -0.188 0.000 2.397 348 L HA 0.538 4.883 4.340 0.009 0.000 0.271 348 L C 0.307 176.928 176.870 -0.415 0.000 1.148 348 L CA -0.180 54.422 54.840 -0.397 0.000 0.825 348 L CB 0.920 42.623 42.059 -0.594 0.000 1.117 348 L HN 0.204 nan 8.230 nan 0.000 0.456 349 E N 2.955 122.857 120.200 -0.496 0.000 2.155 349 E HA 0.340 4.696 4.350 0.009 0.000 0.264 349 E C -1.431 174.890 176.600 -0.464 0.000 0.886 349 E CA -0.368 55.833 56.400 -0.333 0.000 0.752 349 E CB 1.413 31.010 29.700 -0.173 0.000 1.133 349 E HN 0.282 nan 8.360 nan 0.000 0.414 350 F N 2.129 122.054 119.950 -0.041 0.000 2.303 350 F HA 0.090 4.623 4.527 0.010 0.000 0.368 350 F C 1.599 177.439 175.800 0.067 0.000 1.105 350 F CA -0.441 57.562 58.000 0.005 0.000 1.153 350 F CB 1.013 40.001 39.000 -0.020 0.000 1.362 350 F HN 0.433 nan 8.300 nan 0.000 0.511 351 S N 1.516 117.331 115.700 0.191 0.000 2.453 351 S HA 0.183 4.658 4.470 0.009 0.000 0.231 351 S C 0.865 175.597 174.600 0.220 0.000 1.005 351 S CA 0.312 58.615 58.200 0.172 0.000 0.949 351 S CB 0.061 63.338 63.200 0.129 0.000 0.774 351 S HN 0.480 nan 8.310 nan 0.000 0.510 352 A N 0.650 123.644 122.820 0.290 0.000 2.323 352 A HA 0.836 5.161 4.320 0.009 0.000 0.305 352 A C -0.122 177.709 177.584 0.412 0.000 1.275 352 A CA -0.230 52.001 52.037 0.323 0.000 0.804 352 A CB 0.806 19.971 19.000 0.276 0.000 1.152 352 A HN 0.970 nan 8.150 nan 0.000 0.487 353 A N 4.357 127.370 122.820 0.321 0.000 3.307 353 A HA 0.633 4.958 4.320 0.009 0.000 0.289 353 A C -3.069 174.667 177.584 0.253 0.000 1.138 353 A CA -0.952 51.238 52.037 0.256 0.000 0.860 353 A CB 0.466 19.613 19.000 0.244 0.000 1.318 353 A HN 0.507 nan 8.150 nan 0.000 0.551 354 P HA 0.514 nan 4.420 nan 0.000 0.275 354 P C -0.772 176.538 177.300 0.017 0.000 1.227 354 P CA 0.211 63.282 63.100 -0.049 0.000 0.781 354 P CB 0.494 32.105 31.700 -0.148 0.000 0.906 355 F N -0.602 119.279 119.950 -0.116 0.000 2.588 355 F HA 0.781 5.313 4.527 0.008 0.000 0.314 355 F C -0.666 175.053 175.800 -0.135 0.000 1.069 355 F CA -1.164 56.779 58.000 -0.095 0.000 0.931 355 F CB 1.672 40.502 39.000 -0.283 0.000 1.260 355 F HN 0.391 nan 8.300 nan 0.000 0.465 356 S N 0.405 116.178 115.700 0.123 0.000 2.541 356 S HA 0.937 5.412 4.470 0.009 0.000 0.271 356 S C -0.745 173.807 174.600 -0.079 0.000 1.133 356 S CA -0.169 58.038 58.200 0.013 0.000 0.876 356 S CB 1.461 64.764 63.200 0.172 0.000 1.105 356 S HN 1.440 nan 8.310 nan 0.000 0.470 357 G N 0.215 108.920 108.800 -0.160 0.000 3.340 357 G HA2 0.757 4.722 3.960 0.009 0.000 0.176 357 G HA3 0.757 4.722 3.960 0.009 0.000 0.176 357 G C -1.414 173.462 174.900 -0.039 0.000 1.103 357 G CA -0.538 44.392 45.100 -0.283 0.000 0.779 357 G HN 1.040 nan 8.290 nan 0.000 0.673 358 W N -1.613 119.693 121.300 0.009 0.000 2.962 358 W HA 0.804 5.468 4.660 0.007 0.000 0.341 358 W C -1.537 174.980 176.519 -0.002 0.000 1.155 358 W CA -2.142 55.222 57.345 0.032 0.000 1.165 358 W CB 0.452 29.974 29.460 0.104 0.000 1.435 358 W HN 0.383 nan 8.180 nan 0.000 0.546 359 Y N 2.564 123.051 120.300 0.310 0.000 2.397 359 Y HA 0.186 4.742 4.550 0.009 0.000 0.335 359 Y C 0.931 176.901 175.900 0.116 0.000 1.213 359 Y CA -0.373 57.793 58.100 0.110 0.000 1.391 359 Y CB 0.926 39.351 38.460 -0.057 0.000 1.293 359 Y HN 0.415 nan 8.280 nan 0.000 0.557 360 M N 2.389 122.144 119.600 0.259 0.000 2.188 360 M HA 0.161 4.646 4.480 0.009 0.000 0.357 360 M C 1.129 177.441 176.300 0.019 0.000 1.204 360 M CA -0.185 55.199 55.300 0.141 0.000 1.095 360 M CB 1.055 33.715 32.600 0.100 0.000 1.604 360 M HN 0.857 nan 8.290 nan 0.000 0.464 361 S N 1.192 116.860 115.700 -0.054 0.000 2.400 361 S HA -0.163 4.312 4.470 0.009 0.000 0.232 361 S C 1.503 175.973 174.600 -0.217 0.000 1.025 361 S CA 1.909 59.994 58.200 -0.192 0.000 0.993 361 S CB -1.192 61.937 63.200 -0.119 0.000 0.808 361 S HN 0.924 nan 8.310 nan 0.000 0.478 362 T N 0.168 114.626 114.554 -0.160 0.000 2.962 362 T HA -0.012 4.344 4.350 0.009 0.000 0.270 362 T C 1.533 176.095 174.700 -0.230 0.000 1.088 362 T CA 1.165 63.126 62.100 -0.232 0.000 1.127 362 T CB -0.583 68.112 68.868 -0.288 0.000 0.883 362 T HN 0.599 nan 8.240 nan 0.000 0.493 363 E N 0.939 121.028 120.200 -0.184 0.000 2.118 363 E HA -0.045 4.310 4.350 0.009 0.000 0.195 363 E C 2.030 178.400 176.600 -0.382 0.000 0.992 363 E CA 1.368 57.667 56.400 -0.168 0.000 0.804 363 E CB -0.299 29.438 29.700 0.062 0.000 0.741 363 E HN 0.602 nan 8.360 nan 0.000 0.458 364 I N 0.079 120.290 120.570 -0.598 0.000 2.364 364 I HA -0.044 4.132 4.170 0.009 0.000 0.241 364 I C 2.569 178.334 176.117 -0.586 0.000 1.082 364 I CA 0.944 61.707 61.300 -0.896 0.000 1.401 364 I CB -0.453 36.900 38.000 -1.078 0.000 1.126 364 I HN 0.099 nan 8.210 nan 0.000 0.429 365 G N 0.177 108.742 108.800 -0.391 0.000 2.403 365 G HA2 -0.133 3.833 3.960 0.009 0.000 0.216 365 G HA3 -0.133 3.833 3.960 0.009 0.000 0.216 365 G C 1.619 176.410 174.900 -0.181 0.000 1.154 365 G CA 1.269 46.229 45.100 -0.233 0.000 0.784 365 G HN 0.278 nan 8.290 nan 0.000 0.538 366 T N 0.253 114.680 114.554 -0.211 0.000 2.898 366 T HA 0.083 4.439 4.350 0.009 0.000 0.241 366 T C 2.534 177.135 174.700 -0.164 0.000 1.024 366 T CA 0.348 62.345 62.100 -0.172 0.000 1.174 366 T CB 0.052 68.802 68.868 -0.197 0.000 0.873 366 T HN 0.015 nan 8.240 nan 0.000 0.422 367 R N 1.848 122.232 120.500 -0.194 0.000 2.056 367 R HA 0.061 4.406 4.340 0.009 0.000 0.227 367 R C 2.089 178.287 176.300 -0.169 0.000 1.149 367 R CA 1.255 57.254 56.100 -0.168 0.000 0.937 367 R CB -1.117 29.091 30.300 -0.153 0.000 0.835 367 R HN 0.361 nan 8.270 nan 0.000 0.430 368 D N 0.998 121.247 120.400 -0.252 0.000 2.117 368 D HA -0.096 4.549 4.640 0.009 0.000 0.197 368 D C 2.101 178.351 176.300 -0.082 0.000 0.987 368 D CA 1.022 54.881 54.000 -0.234 0.000 0.829 368 D CB -0.037 40.301 40.800 -0.770 0.000 0.961 368 D HN 0.160 nan 8.370 nan 0.000 0.460 369 L N -0.400 120.714 121.223 -0.182 0.000 2.249 369 L HA 0.015 4.360 4.340 0.009 0.000 0.207 369 L C 2.023 178.928 176.870 0.057 0.000 1.090 369 L CA 0.497 55.323 54.840 -0.023 0.000 0.802 369 L CB 0.184 42.194 42.059 -0.080 0.000 0.947 369 L HN 0.077 nan 8.230 nan 0.000 0.453 370 C N -1.636 117.659 119.300 -0.009 0.000 3.019 370 C HA 0.157 4.623 4.460 0.009 0.000 0.295 370 C C 0.687 175.673 174.990 -0.006 0.000 1.256 370 C CA -0.935 58.089 59.018 0.010 0.000 1.706 370 C CB -0.274 27.458 27.740 -0.013 0.000 2.153 370 C HN 0.306 nan 8.230 nan 0.000 0.618 371 D N 3.082 123.449 120.400 -0.056 0.000 2.533 371 D HA 0.025 4.670 4.640 0.009 0.000 0.236 371 D C -1.182 175.104 176.300 -0.024 0.000 1.137 371 D CA -1.058 52.888 54.000 -0.090 0.000 0.867 371 D CB 0.602 41.193 40.800 -0.349 0.000 1.170 371 D HN 0.208 nan 8.370 nan 0.000 0.474 372 P HA -0.157 nan 4.420 nan 0.000 0.220 372 P C 0.782 178.170 177.300 0.147 0.000 1.148 372 P CA 1.315 64.492 63.100 0.129 0.000 0.803 372 P CB -0.017 31.771 31.700 0.147 0.000 0.782 373 H N -2.519 116.562 119.070 0.018 0.000 2.529 373 H HA 0.334 4.895 4.556 0.009 0.000 0.277 373 H C 1.045 176.379 175.328 0.010 0.000 1.004 373 H CA -0.196 55.859 56.048 0.012 0.000 1.167 373 H CB -0.027 29.742 29.762 0.012 0.000 1.445 373 H HN -0.030 nan 8.280 nan 0.000 0.554 374 R N -0.070 120.310 120.500 -0.200 0.000 2.893 374 R HA 0.176 4.521 4.340 0.009 0.000 0.159 374 R C 1.168 177.424 176.300 -0.074 0.000 1.366 374 R CA -0.693 55.326 56.100 -0.136 0.000 0.929 374 R CB -0.854 29.385 30.300 -0.103 0.000 1.796 374 R HN 0.104 nan 8.270 nan 0.000 0.464 375 Y N 1.622 121.941 120.300 0.031 0.000 2.483 375 Y HA -0.070 4.486 4.550 0.009 0.000 0.291 375 Y C 0.748 176.677 175.900 0.047 0.000 1.143 375 Y CA 1.325 59.462 58.100 0.062 0.000 1.289 375 Y CB -0.267 38.271 38.460 0.131 0.000 0.983 375 Y HN 0.549 nan 8.280 nan 0.000 0.556 376 N N 0.797 119.589 118.700 0.153 0.000 2.705 376 N HA -0.228 4.517 4.740 0.009 0.000 0.255 376 N C 0.485 176.076 175.510 0.135 0.000 1.008 376 N CA 0.357 53.475 53.050 0.114 0.000 0.742 376 N CB -1.037 37.500 38.487 0.083 0.000 0.906 376 N HN 0.623 nan 8.380 nan 0.000 0.541 377 I N -3.362 117.298 120.570 0.150 0.000 3.883 377 I HA 0.043 4.218 4.170 0.009 0.000 0.326 377 I C 1.723 177.930 176.117 0.150 0.000 1.283 377 I CA -0.427 60.959 61.300 0.143 0.000 1.161 377 I CB 0.024 38.110 38.000 0.142 0.000 1.012 377 I HN 0.081 nan 8.210 nan 0.000 0.421 378 L N 1.671 122.995 121.223 0.167 0.000 1.990 378 L HA -0.223 4.122 4.340 0.009 0.000 0.213 378 L C 2.588 179.646 176.870 0.313 0.000 1.072 378 L CA 2.033 57.005 54.840 0.220 0.000 0.755 378 L CB -1.001 41.168 42.059 0.183 0.000 0.889 378 L HN 0.455 nan 8.230 nan 0.000 0.432 379 E N -0.885 119.501 120.200 0.310 0.000 2.038 379 E HA -0.243 4.112 4.350 0.009 0.000 0.195 379 E C 1.810 178.443 176.600 0.055 0.000 1.000 379 E CA 1.430 57.943 56.400 0.187 0.000 0.803 379 E CB 0.011 29.769 29.700 0.097 0.000 0.750 379 E HN 0.509 nan 8.360 nan 0.000 0.448 380 D N 0.065 120.497 120.400 0.053 0.000 2.126 380 D HA -0.184 4.461 4.640 0.009 0.000 0.190 380 D C 2.063 178.355 176.300 -0.014 0.000 1.001 380 D CA 1.301 55.301 54.000 0.000 0.000 0.841 380 D CB -0.381 40.430 40.800 0.018 0.000 0.949 380 D HN 0.118 nan 8.370 nan 0.000 0.446 381 V N 1.352 121.311 119.914 0.075 0.000 2.427 381 V HA -0.200 3.925 4.120 0.009 0.000 0.248 381 V C 2.514 178.683 176.094 0.126 0.000 1.051 381 V CA 1.672 64.061 62.300 0.148 0.000 1.048 381 V CB -0.699 31.299 31.823 0.291 0.000 0.666 381 V HN 0.194 nan 8.190 nan 0.000 0.456 382 A N -0.305 122.602 122.820 0.144 0.000 1.930 382 A HA -0.131 4.194 4.320 0.009 0.000 0.217 382 A C 2.379 179.940 177.584 -0.037 0.000 1.175 382 A CA 1.831 53.945 52.037 0.129 0.000 0.627 382 A CB -0.559 18.604 19.000 0.271 0.000 0.815 382 A HN 0.336 nan 8.150 nan 0.000 0.443 383 V N -0.677 119.167 119.914 -0.117 0.000 2.343 383 V HA -0.325 3.801 4.120 0.009 0.000 0.247 383 V C 2.630 178.573 176.094 -0.252 0.000 1.051 383 V CA 2.077 64.268 62.300 -0.182 0.000 1.036 383 V CB -1.077 30.639 31.823 -0.178 0.000 0.654 383 V HN 0.721 nan 8.190 nan 0.000 0.451 384 C N -0.393 118.679 119.300 -0.379 0.000 2.425 384 C HA -0.154 4.311 4.460 0.009 0.000 0.277 384 C C 2.679 177.283 174.990 -0.643 0.000 1.280 384 C CA 1.002 59.543 59.018 -0.796 0.000 1.744 384 C CB -1.033 25.803 27.740 -1.507 0.000 1.989 384 C HN 0.525 nan 8.230 nan 0.000 0.491 385 M N -0.168 119.303 119.600 -0.215 0.000 2.619 385 M HA 0.014 4.499 4.480 0.009 0.000 0.251 385 M C 0.487 176.794 176.300 0.011 0.000 1.106 385 M CA 1.049 56.395 55.300 0.077 0.000 1.086 385 M CB -0.485 32.240 32.600 0.207 0.000 1.465 385 M HN 0.313 nan 8.290 nan 0.000 0.506 386 D N 0.913 121.266 120.400 -0.078 0.000 2.775 386 D HA -0.133 4.512 4.640 0.009 0.000 0.235 386 D C -0.803 175.475 176.300 -0.036 0.000 1.120 386 D CA 0.245 54.202 54.000 -0.071 0.000 0.708 386 D CB -0.738 40.029 40.800 -0.054 0.000 1.084 386 D HN 0.280 nan 8.370 nan 0.000 0.434 387 L N -0.158 121.049 121.223 -0.027 0.000 2.439 387 L HA 0.361 4.706 4.340 0.009 0.000 0.259 387 L C 0.930 177.752 176.870 -0.079 0.000 1.129 387 L CA -0.680 54.165 54.840 0.008 0.000 0.803 387 L CB 0.535 42.664 42.059 0.116 0.000 1.161 387 L HN 0.039 nan 8.230 nan 0.000 0.462 388 D N 0.385 120.759 120.400 -0.044 0.000 2.383 388 D HA 0.015 4.661 4.640 0.009 0.000 0.245 388 D C 1.000 177.117 176.300 -0.304 0.000 1.263 388 D CA -0.144 53.789 54.000 -0.111 0.000 0.936 388 D CB 0.773 41.561 40.800 -0.019 0.000 1.053 388 D HN 0.588 nan 8.370 nan 0.000 0.507 389 T N 0.686 114.881 114.554 -0.597 0.000 3.129 389 T HA 0.083 4.438 4.350 0.009 0.000 0.251 389 T C 1.453 175.763 174.700 -0.651 0.000 1.117 389 T CA 0.077 61.391 62.100 -1.309 0.000 1.034 389 T CB 0.033 68.083 68.868 -1.363 0.000 0.968 389 T HN 0.244 nan 8.240 nan 0.000 0.526 390 R N 0.453 120.786 120.500 -0.278 0.000 2.310 390 R HA 0.209 4.554 4.340 0.009 0.000 0.202 390 R C 0.539 176.858 176.300 0.032 0.000 0.933 390 R CA 0.298 56.340 56.100 -0.096 0.000 1.054 390 R CB 0.358 30.611 30.300 -0.078 0.000 0.985 390 R HN 0.358 nan 8.270 nan 0.000 0.489 391 T N -1.325 113.296 114.554 0.112 0.000 2.916 391 T HA 0.109 4.465 4.350 0.009 0.000 0.305 391 T C 1.096 175.989 174.700 0.322 0.000 1.119 391 T CA -0.601 61.605 62.100 0.177 0.000 1.008 391 T CB 1.834 70.765 68.868 0.105 0.000 1.129 391 T HN 0.160 nan 8.240 nan 0.000 0.480 392 T N 0.462 115.147 114.554 0.219 0.000 2.904 392 T HA -0.046 4.309 4.350 0.009 0.000 0.267 392 T C 2.057 176.812 174.700 0.092 0.000 1.059 392 T CA 1.469 63.657 62.100 0.146 0.000 1.137 392 T CB -0.570 68.334 68.868 0.060 0.000 0.879 392 T HN 0.665 nan 8.240 nan 0.000 0.467 393 S N 2.083 117.840 115.700 0.096 0.000 2.555 393 S HA -0.023 4.452 4.470 0.009 0.000 0.230 393 S C 2.098 176.747 174.600 0.082 0.000 0.978 393 S CA 0.661 58.900 58.200 0.065 0.000 0.934 393 S CB -0.796 62.435 63.200 0.051 0.000 0.766 393 S HN 0.723 nan 8.310 nan 0.000 0.533 394 S N 1.839 117.625 115.700 0.143 0.000 2.561 394 S HA 0.180 4.655 4.470 0.009 0.000 0.225 394 S C 0.976 175.660 174.600 0.140 0.000 0.977 394 S CA 0.253 58.545 58.200 0.153 0.000 0.926 394 S CB -1.053 62.270 63.200 0.206 0.000 0.769 394 S HN 0.653 nan 8.310 nan 0.000 0.533 395 L N 0.679 121.949 121.223 0.079 0.000 3.717 395 L HA -0.178 4.167 4.340 0.009 0.000 0.414 395 L C 1.630 178.508 176.870 0.013 0.000 1.228 395 L CA 0.696 55.523 54.840 -0.021 0.000 0.918 395 L CB -2.551 39.504 42.059 -0.006 0.000 1.865 395 L HN 0.737 nan 8.230 nan 0.000 0.922 396 W N -0.089 121.223 121.300 0.019 0.000 2.374 396 W HA -0.141 4.524 4.660 0.009 0.000 0.288 396 W C 1.720 178.257 176.519 0.029 0.000 1.218 396 W CA 1.246 58.605 57.345 0.024 0.000 1.245 396 W CB -0.631 28.840 29.460 0.019 0.000 1.126 396 W HN 0.288 nan 8.180 nan 0.000 0.545 397 K N 1.049 121.060 120.400 -0.648 0.000 2.057 397 K HA -0.141 4.184 4.320 0.009 0.000 0.206 397 K C 1.550 178.023 176.600 -0.212 0.000 1.050 397 K CA 2.248 58.186 56.287 -0.581 0.000 0.935 397 K CB -0.292 31.707 32.500 -0.835 0.000 0.715 397 K HN 0.003 nan 8.250 nan 0.000 0.439 398 D N 0.643 120.937 120.400 -0.177 0.000 2.144 398 D HA -0.128 4.518 4.640 0.009 0.000 0.199 398 D C 1.581 177.874 176.300 -0.012 0.000 0.984 398 D CA 1.196 55.146 54.000 -0.084 0.000 0.834 398 D CB 0.043 40.800 40.800 -0.072 0.000 0.955 398 D HN 0.115 nan 8.370 nan 0.000 0.465 399 K N 0.487 120.905 120.400 0.030 0.000 2.025 399 K HA 0.023 4.349 4.320 0.009 0.000 0.207 399 K C 2.215 178.880 176.600 0.109 0.000 1.049 399 K CA 1.095 57.429 56.287 0.078 0.000 0.933 399 K CB -0.136 32.431 32.500 0.111 0.000 0.714 399 K HN 0.088 nan 8.250 nan 0.000 0.438 400 A N 1.615 124.520 122.820 0.142 0.000 1.898 400 A HA -0.099 4.226 4.320 0.009 0.000 0.216 400 A C 2.395 180.061 177.584 0.138 0.000 1.181 400 A CA 1.784 53.932 52.037 0.185 0.000 0.620 400 A CB -0.722 18.425 19.000 0.245 0.000 0.819 400 A HN 0.324 nan 8.150 nan 0.000 0.442 401 A N -0.512 122.349 122.820 0.069 0.000 1.908 401 A HA -0.042 4.283 4.320 0.009 0.000 0.218 401 A C 2.231 179.827 177.584 0.020 0.000 1.181 401 A CA 1.886 53.938 52.037 0.024 0.000 0.627 401 A CB -0.955 18.022 19.000 -0.037 0.000 0.818 401 A HN 0.398 nan 8.150 nan 0.000 0.445 402 V N 0.362 120.295 119.914 0.031 0.000 2.343 402 V HA -0.211 3.914 4.120 0.009 0.000 0.247 402 V C 2.546 178.673 176.094 0.056 0.000 1.051 402 V CA 2.138 64.461 62.300 0.038 0.000 1.036 402 V CB -0.686 31.167 31.823 0.050 0.000 0.654 402 V HN 0.545 nan 8.190 nan 0.000 0.451 403 E N -0.074 120.182 120.200 0.095 0.000 2.106 403 E HA -0.120 4.236 4.350 0.009 0.000 0.192 403 E C 2.145 178.780 176.600 0.058 0.000 0.984 403 E CA 1.135 57.615 56.400 0.134 0.000 0.806 403 E CB -0.288 29.475 29.700 0.105 0.000 0.750 403 E HN 0.581 nan 8.360 nan 0.000 0.458 404 I N 1.837 122.467 120.570 0.100 0.000 2.179 404 I HA -0.275 3.900 4.170 0.009 0.000 0.242 404 I C 2.194 178.294 176.117 -0.028 0.000 1.088 404 I CA 0.921 62.282 61.300 0.101 0.000 1.357 404 I CB -0.367 37.752 38.000 0.199 0.000 1.051 404 I HN 0.061 nan 8.210 nan 0.000 0.409 405 N N 0.728 119.407 118.700 -0.035 0.000 2.104 405 N HA -0.198 4.548 4.740 0.009 0.000 0.190 405 N C 1.930 177.397 175.510 -0.072 0.000 1.024 405 N CA 1.356 54.365 53.050 -0.069 0.000 0.853 405 N CB -0.275 38.174 38.487 -0.063 0.000 1.008 405 N HN 0.211 nan 8.380 nan 0.000 0.424 406 L N 1.446 122.622 121.223 -0.079 0.000 2.083 406 L HA -0.042 4.303 4.340 0.009 0.000 0.209 406 L C 2.249 178.975 176.870 -0.240 0.000 1.083 406 L CA 1.402 56.155 54.840 -0.146 0.000 0.752 406 L CB -0.736 41.212 42.059 -0.184 0.000 0.899 406 L HN 0.066 nan 8.230 nan 0.000 0.433 407 A N -1.187 121.439 122.820 -0.322 0.000 1.902 407 A HA -0.142 4.183 4.320 0.009 0.000 0.217 407 A C 2.256 179.766 177.584 -0.123 0.000 1.181 407 A CA 1.939 53.744 52.037 -0.386 0.000 0.623 407 A CB -1.090 17.374 19.000 -0.893 0.000 0.818 407 A HN 0.288 nan 8.150 nan 0.000 0.443 408 V N 0.068 119.932 119.914 -0.083 0.000 2.255 408 V HA -0.302 3.823 4.120 0.009 0.000 0.247 408 V C 2.591 178.698 176.094 0.021 0.000 1.051 408 V CA 2.159 64.451 62.300 -0.014 0.000 1.018 408 V CB -0.865 30.867 31.823 -0.151 0.000 0.641 408 V HN 0.578 nan 8.190 nan 0.000 0.445 409 L N -0.600 120.599 121.223 -0.040 0.000 2.012 409 L HA -0.268 4.078 4.340 0.009 0.000 0.210 409 L C 2.619 179.524 176.870 0.058 0.000 1.073 409 L CA 2.338 57.174 54.840 -0.007 0.000 0.748 409 L CB -0.751 41.301 42.059 -0.012 0.000 0.891 409 L HN 0.491 nan 8.230 nan 0.000 0.431 410 H N -0.819 118.212 119.070 -0.066 0.000 2.389 410 H HA -0.110 4.452 4.556 0.009 0.000 0.299 410 H C 2.305 177.624 175.328 -0.016 0.000 1.081 410 H CA 1.761 57.763 56.048 -0.076 0.000 1.345 410 H CB 0.168 29.822 29.762 -0.180 0.000 1.393 410 H HN 0.180 nan 8.280 nan 0.000 0.520 411 S N -0.432 115.271 115.700 0.004 0.000 2.371 411 S HA -0.075 4.401 4.470 0.009 0.000 0.224 411 S C 1.802 176.388 174.600 -0.023 0.000 1.029 411 S CA 0.970 59.153 58.200 -0.028 0.000 0.978 411 S CB -0.375 62.873 63.200 0.080 0.000 0.833 411 S HN 0.309 nan 8.310 nan 0.000 0.466 412 F N 2.252 122.150 119.950 -0.086 0.000 2.134 412 F HA -0.121 4.411 4.527 0.008 0.000 0.299 412 F C 2.668 178.414 175.800 -0.089 0.000 1.097 412 F CA 1.157 59.124 58.000 -0.055 0.000 1.264 412 F CB -0.721 38.269 39.000 -0.017 0.000 1.001 412 F HN 0.210 nan 8.300 nan 0.000 0.479 413 Q N -0.386 119.449 119.800 0.060 0.000 2.030 413 Q HA -0.240 4.105 4.340 0.009 0.000 0.204 413 Q C 2.271 178.199 176.000 -0.120 0.000 0.986 413 Q CA 1.769 57.546 55.803 -0.043 0.000 0.843 413 Q CB -0.652 28.049 28.738 -0.062 0.000 0.904 413 Q HN 0.348 nan 8.270 nan 0.000 0.420 414 L N 0.498 121.582 121.223 -0.232 0.000 2.042 414 L HA -0.171 4.175 4.340 0.009 0.000 0.210 414 L C 2.030 178.812 176.870 -0.145 0.000 1.076 414 L CA 2.051 56.752 54.840 -0.232 0.000 0.749 414 L CB -0.508 41.344 42.059 -0.344 0.000 0.893 414 L HN 0.162 nan 8.230 nan 0.000 0.432 415 A N -1.490 121.244 122.820 -0.145 0.000 2.235 415 A HA -0.026 4.299 4.320 0.009 0.000 0.208 415 A C 0.794 178.314 177.584 -0.106 0.000 1.172 415 A CA 0.285 52.240 52.037 -0.136 0.000 0.786 415 A CB -0.334 18.545 19.000 -0.202 0.000 0.804 415 A HN 0.456 nan 8.150 nan 0.000 0.479 416 K N -0.999 119.351 120.400 -0.083 0.000 3.150 416 K HA -0.126 4.199 4.320 0.009 0.000 0.267 416 K C -0.767 175.806 176.600 -0.045 0.000 1.028 416 K CA 0.798 57.050 56.287 -0.059 0.000 0.753 416 K CB -2.586 29.879 32.500 -0.058 0.000 1.288 416 K HN 0.282 nan 8.250 nan 0.000 0.473 417 V N 1.055 120.959 119.914 -0.017 0.000 2.495 417 V HA 0.178 4.303 4.120 0.009 0.000 0.298 417 V C 0.783 176.968 176.094 0.153 0.000 1.031 417 V CA -0.745 61.581 62.300 0.044 0.000 0.871 417 V CB 2.041 33.832 31.823 -0.053 0.000 0.988 417 V HN 0.304 nan 8.190 nan 0.000 0.432 418 T N 6.236 120.831 114.554 0.068 0.000 2.908 418 T HA 0.387 4.742 4.350 0.009 0.000 0.301 418 T C -0.257 174.498 174.700 0.092 0.000 1.019 418 T CA 0.884 62.938 62.100 -0.076 0.000 1.152 418 T CB 0.082 68.745 68.868 -0.342 0.000 0.966 418 T HN 0.567 nan 8.240 nan 0.000 0.540 419 I N 2.495 123.060 120.570 -0.009 0.000 2.918 419 I HA 0.655 4.830 4.170 0.009 0.000 0.301 419 I C -1.535 174.597 176.117 0.024 0.000 1.312 419 I CA -0.990 60.336 61.300 0.043 0.000 1.007 419 I CB 2.030 39.980 38.000 -0.084 0.000 1.281 419 I HN 0.440 nan 8.210 nan 0.000 0.440 420 V N 5.181 125.176 119.914 0.134 0.000 2.588 420 V HA 0.468 4.593 4.120 0.009 0.000 0.304 420 V C -1.096 175.053 176.094 0.093 0.000 1.042 420 V CA -0.328 62.051 62.300 0.132 0.000 0.877 420 V CB 2.087 34.070 31.823 0.267 0.000 0.996 420 V HN 0.890 nan 8.190 nan 0.000 0.425 421 D N 4.223 124.658 120.400 0.057 0.000 2.360 421 D HA 0.107 4.753 4.640 0.009 0.000 0.242 421 D C 1.300 177.614 176.300 0.023 0.000 1.184 421 D CA 0.302 54.330 54.000 0.046 0.000 0.930 421 D CB 0.437 41.241 40.800 0.007 0.000 1.161 421 D HN 0.741 nan 8.370 nan 0.000 0.447 422 H N 0.093 119.107 119.070 -0.094 0.000 2.457 422 H HA -0.137 4.424 4.556 0.009 0.000 0.294 422 H C 1.021 176.240 175.328 -0.181 0.000 1.064 422 H CA 1.328 57.279 56.048 -0.162 0.000 1.330 422 H CB -0.600 29.012 29.762 -0.251 0.000 1.395 422 H HN 0.540 nan 8.280 nan 0.000 0.541 423 H N 1.090 119.938 119.070 -0.370 0.000 2.333 423 H HA 0.135 4.696 4.556 0.009 0.000 0.302 423 H C 2.460 177.760 175.328 -0.046 0.000 1.075 423 H CA 1.355 57.289 56.048 -0.190 0.000 1.348 423 H CB -0.193 29.429 29.762 -0.233 0.000 1.393 423 H HN 0.524 nan 8.280 nan 0.000 0.509 424 A N 1.322 124.192 122.820 0.082 0.000 1.929 424 A HA 0.014 4.340 4.320 0.009 0.000 0.216 424 A C 2.685 180.340 177.584 0.119 0.000 1.176 424 A CA 1.377 53.469 52.037 0.093 0.000 0.628 424 A CB -0.688 18.359 19.000 0.078 0.000 0.816 424 A HN 0.410 nan 8.150 nan 0.000 0.444 425 A N 0.017 122.908 122.820 0.118 0.000 1.877 425 A HA -0.140 4.185 4.320 0.009 0.000 0.216 425 A C 2.474 180.155 177.584 0.163 0.000 1.186 425 A CA 2.709 54.834 52.037 0.147 0.000 0.620 425 A CB -1.439 17.636 19.000 0.125 0.000 0.822 425 A HN 0.739 nan 8.150 nan 0.000 0.443 426 T N -2.822 111.809 114.554 0.128 0.000 2.857 426 T HA -0.063 4.292 4.350 0.009 0.000 0.266 426 T C 1.700 176.529 174.700 0.215 0.000 1.048 426 T CA 1.291 63.491 62.100 0.166 0.000 1.139 426 T CB -0.758 68.172 68.868 0.104 0.000 0.874 426 T HN 0.047 nan 8.240 nan 0.000 0.455 427 V N 2.930 122.943 119.914 0.166 0.000 2.332 427 V HA -0.195 3.930 4.120 0.009 0.000 0.248 427 V C 3.228 179.413 176.094 0.152 0.000 1.055 427 V CA 2.246 64.635 62.300 0.147 0.000 1.038 427 V CB -1.004 30.887 31.823 0.114 0.000 0.651 427 V HN 0.816 nan 8.190 nan 0.000 0.450 428 S N -0.497 115.303 115.700 0.167 0.000 2.402 428 S HA -0.199 4.276 4.470 0.009 0.000 0.229 428 S C 1.940 176.667 174.600 0.211 0.000 1.021 428 S CA 1.433 59.733 58.200 0.167 0.000 0.974 428 S CB -0.701 62.602 63.200 0.170 0.000 0.800 428 S HN 0.524 nan 8.310 nan 0.000 0.484 429 F N 2.191 122.205 119.950 0.107 0.000 2.234 429 F HA 0.121 4.653 4.527 0.008 0.000 0.299 429 F C 2.231 178.120 175.800 0.149 0.000 1.087 429 F CA 1.108 59.185 58.000 0.128 0.000 1.340 429 F CB -0.298 38.758 39.000 0.093 0.000 1.031 429 F HN 0.099 nan 8.300 nan 0.000 0.500 430 M N 0.047 119.723 119.600 0.128 0.000 2.159 430 M HA -0.171 4.315 4.480 0.009 0.000 0.263 430 M C 2.187 178.466 176.300 -0.035 0.000 1.063 430 M CA 1.452 56.770 55.300 0.031 0.000 1.110 430 M CB -1.184 31.481 32.600 0.107 0.000 1.374 430 M HN 0.072 nan 8.290 nan 0.000 0.411 431 K N -0.144 120.264 120.400 0.014 0.000 2.057 431 K HA -0.206 4.119 4.320 0.009 0.000 0.207 431 K C 1.979 178.563 176.600 -0.026 0.000 1.049 431 K CA 1.783 58.075 56.287 0.007 0.000 0.931 431 K CB -0.602 31.927 32.500 0.047 0.000 0.714 431 K HN 0.376 nan 8.250 nan 0.000 0.440 432 H N -0.019 118.970 119.070 -0.136 0.000 2.352 432 H HA -0.034 4.527 4.556 0.009 0.000 0.299 432 H C 1.703 176.868 175.328 -0.273 0.000 1.097 432 H CA 2.233 58.170 56.048 -0.184 0.000 1.311 432 H CB -0.186 29.450 29.762 -0.209 0.000 1.377 432 H HN 0.175 nan 8.280 nan 0.000 0.504 433 L N -0.236 120.690 121.223 -0.495 0.000 2.042 433 L HA -0.185 4.161 4.340 0.009 0.000 0.210 433 L C 2.356 179.065 176.870 -0.269 0.000 1.076 433 L CA 1.897 56.475 54.840 -0.437 0.000 0.749 433 L CB -0.507 41.352 42.059 -0.334 0.000 0.893 433 L HN 0.411 nan 8.230 nan 0.000 0.432 434 D N -0.160 120.131 120.400 -0.181 0.000 2.117 434 D HA -0.201 4.445 4.640 0.009 0.000 0.197 434 D C 1.929 178.157 176.300 -0.120 0.000 0.987 434 D CA 1.273 55.204 54.000 -0.115 0.000 0.829 434 D CB 0.095 40.856 40.800 -0.066 0.000 0.961 434 D HN 0.176 nan 8.370 nan 0.000 0.460 435 N N 0.480 119.098 118.700 -0.137 0.000 2.069 435 N HA -0.145 4.600 4.740 0.009 0.000 0.191 435 N C 1.603 177.028 175.510 -0.142 0.000 1.031 435 N CA 0.966 53.952 53.050 -0.107 0.000 0.852 435 N CB -0.302 38.148 38.487 -0.061 0.000 1.018 435 N HN 0.366 nan 8.380 nan 0.000 0.423 436 E N 0.545 120.581 120.200 -0.272 0.000 2.208 436 E HA -0.119 4.236 4.350 0.009 0.000 0.193 436 E C 1.867 178.370 176.600 -0.161 0.000 0.988 436 E CA 0.372 56.616 56.400 -0.260 0.000 0.828 436 E CB -0.070 29.367 29.700 -0.439 0.000 0.763 436 E HN 0.316 nan 8.360 nan 0.000 0.478 437 Q N 1.685 121.397 119.800 -0.146 0.000 2.030 437 Q HA -0.147 4.199 4.340 0.009 0.000 0.204 437 Q C 1.835 177.790 176.000 -0.075 0.000 0.986 437 Q CA 1.819 57.566 55.803 -0.094 0.000 0.843 437 Q CB -0.004 28.686 28.738 -0.079 0.000 0.904 437 Q HN 0.119 nan 8.270 nan 0.000 0.420 438 K N -0.836 119.522 120.400 -0.070 0.000 2.097 438 K HA 0.001 4.326 4.320 0.009 0.000 0.205 438 K C 1.994 178.566 176.600 -0.046 0.000 1.050 438 K CA 1.013 57.270 56.287 -0.051 0.000 0.938 438 K CB -0.138 32.337 32.500 -0.040 0.000 0.718 438 K HN 0.249 nan 8.250 nan 0.000 0.442 439 A N 1.071 123.863 122.820 -0.047 0.000 1.930 439 A HA -0.026 4.300 4.320 0.009 0.000 0.215 439 A C 1.838 179.398 177.584 -0.039 0.000 1.176 439 A CA 1.030 53.051 52.037 -0.028 0.000 0.632 439 A CB 0.073 19.074 19.000 0.002 0.000 0.819 439 A HN 0.132 nan 8.150 nan 0.000 0.445 440 R N -2.901 117.563 120.500 -0.061 0.000 2.544 440 R HA 0.228 4.573 4.340 0.009 0.000 0.303 440 R C 0.777 177.038 176.300 -0.065 0.000 0.939 440 R CA 0.596 56.660 56.100 -0.059 0.000 1.102 440 R CB 0.820 31.079 30.300 -0.069 0.000 1.440 440 R HN 0.708 nan 8.270 nan 0.000 0.532 441 G N 0.989 109.745 108.800 -0.074 0.000 2.149 441 G HA2 -0.171 3.794 3.960 0.009 0.000 0.235 441 G HA3 -0.171 3.794 3.960 0.009 0.000 0.235 441 G C 0.170 175.035 174.900 -0.058 0.000 1.018 441 G CA 0.151 45.199 45.100 -0.086 0.000 0.728 441 G HN 0.717 nan 8.290 nan 0.000 0.508 442 G N -2.425 106.354 108.800 -0.034 0.000 2.337 442 G HA2 0.541 4.507 3.960 0.009 0.000 0.298 442 G HA3 0.541 4.507 3.960 0.009 0.000 0.298 442 G C -0.810 174.100 174.900 0.017 0.000 1.335 442 G CA 0.379 45.495 45.100 0.027 0.000 0.875 442 G HN 1.963 nan 8.290 nan 0.000 0.579 443 C N 1.992 121.329 119.300 0.063 0.000 2.833 443 C HA 0.700 5.166 4.460 0.009 0.000 0.383 443 C C -2.554 172.410 174.990 -0.044 0.000 1.058 443 C CA -1.167 57.837 59.018 -0.023 0.000 1.259 443 C CB 1.190 28.856 27.740 -0.122 0.000 1.726 443 C HN 0.707 nan 8.230 nan 0.000 0.484 444 P HA 0.390 nan 4.420 nan 0.000 0.267 444 P C -0.637 176.560 177.300 -0.171 0.000 1.209 444 P CA 0.629 63.349 63.100 -0.633 0.000 0.763 444 P CB 0.964 32.061 31.700 -1.004 0.000 0.816 445 A N 2.722 125.515 122.820 -0.046 0.000 2.459 445 A HA 0.398 4.723 4.320 0.009 0.000 0.296 445 A C -1.032 176.614 177.584 0.103 0.000 1.039 445 A CA -0.562 51.541 52.037 0.110 0.000 0.698 445 A CB 1.255 20.443 19.000 0.314 0.000 1.261 445 A HN 0.429 nan 8.150 nan 0.000 0.405 446 D N 2.148 122.595 120.400 0.078 0.000 2.428 446 D HA 0.136 4.782 4.640 0.009 0.000 0.221 446 D C 0.830 177.265 176.300 0.225 0.000 1.123 446 D CA -0.476 53.601 54.000 0.128 0.000 0.869 446 D CB 0.346 41.156 40.800 0.016 0.000 1.032 446 D HN 0.607 nan 8.370 nan 0.000 0.506 447 W N 4.357 125.707 121.300 0.082 0.000 2.318 447 W HA -0.289 4.377 4.660 0.009 0.000 0.313 447 W C 1.930 178.492 176.519 0.072 0.000 1.221 447 W CA 2.342 59.723 57.345 0.059 0.000 1.266 447 W CB -0.002 29.469 29.460 0.019 0.000 1.150 447 W HN 0.546 nan 8.180 nan 0.000 0.496 448 A N -1.137 121.968 122.820 0.475 0.000 2.024 448 A HA -0.203 4.122 4.320 0.009 0.000 0.220 448 A C 1.501 179.136 177.584 0.084 0.000 1.164 448 A CA 1.648 53.872 52.037 0.312 0.000 0.643 448 A CB -1.301 17.922 19.000 0.372 0.000 0.806 448 A HN 0.550 nan 8.150 nan 0.000 0.451 449 W N -0.826 120.444 121.300 -0.049 0.000 2.704 449 W HA 0.178 4.843 4.660 0.008 0.000 0.266 449 W C 1.897 178.303 176.519 -0.188 0.000 1.266 449 W CA 0.001 57.295 57.345 -0.086 0.000 1.377 449 W CB -0.046 29.392 29.460 -0.037 0.000 1.082 449 W HN 0.146 nan 8.180 nan 0.000 0.608 450 I N -0.282 120.246 120.570 -0.069 0.000 2.333 450 I HA -0.064 4.111 4.170 0.009 0.000 0.246 450 I C 0.668 176.580 176.117 -0.342 0.000 1.106 450 I CA 0.742 61.869 61.300 -0.289 0.000 1.411 450 I CB -1.412 36.336 38.000 -0.420 0.000 1.082 450 I HN -0.420 nan 8.210 nan 0.000 0.420 451 V N 4.209 123.828 119.914 -0.491 0.000 2.529 451 V HA 0.050 4.175 4.120 0.009 0.000 0.292 451 V C -1.908 174.009 176.094 -0.294 0.000 1.028 451 V CA -0.862 61.148 62.300 -0.482 0.000 1.074 451 V CB 0.035 31.333 31.823 -0.876 0.000 0.958 451 V HN 0.140 nan 8.190 nan 0.000 0.481 452 P HA 0.222 nan 4.420 nan 0.000 0.274 452 P C -1.930 175.251 177.300 -0.199 0.000 1.237 452 P CA -1.496 61.491 63.100 -0.189 0.000 0.793 452 P CB 0.101 31.705 31.700 -0.161 0.000 0.977 453 P HA 0.038 nan 4.420 nan 0.000 0.231 453 P C 0.245 177.436 177.300 -0.181 0.000 1.168 453 P CA 0.926 63.914 63.100 -0.188 0.000 0.779 453 P CB 0.150 31.734 31.700 -0.194 0.000 0.844 454 I N -5.750 114.673 120.570 -0.245 0.000 2.797 454 I HA 0.483 4.659 4.170 0.009 0.000 0.307 454 I C 0.246 176.250 176.117 -0.188 0.000 1.033 454 I CA -1.166 60.005 61.300 -0.217 0.000 1.071 454 I CB 1.714 39.562 38.000 -0.254 0.000 1.255 454 I HN -0.381 nan 8.210 nan 0.000 0.445 455 S N 1.971 117.613 115.700 -0.097 0.000 3.521 455 S HA -0.199 4.276 4.470 0.009 0.000 0.328 455 S C 1.399 175.975 174.600 -0.040 0.000 1.165 455 S CA 0.797 58.984 58.200 -0.023 0.000 0.941 455 S CB -1.796 61.467 63.200 0.105 0.000 0.951 455 S HN 1.272 nan 8.310 nan 0.000 0.539 456 G N 2.311 111.059 108.800 -0.086 0.000 2.719 456 G HA2 -0.369 3.597 3.960 0.009 0.000 0.219 456 G HA3 -0.369 3.597 3.960 0.009 0.000 0.219 456 G C 1.445 176.230 174.900 -0.191 0.000 1.234 456 G CA 1.802 46.859 45.100 -0.071 0.000 0.788 456 G HN 1.370 nan 8.290 nan 0.000 0.619 457 S N -0.170 115.148 115.700 -0.636 0.000 2.555 457 S HA 0.142 4.617 4.470 0.009 0.000 0.230 457 S C 1.918 176.444 174.600 -0.123 0.000 0.978 457 S CA 0.677 58.342 58.200 -0.892 0.000 0.934 457 S CB 0.005 62.475 63.200 -1.216 0.000 0.766 457 S HN 0.070 nan 8.310 nan 0.000 0.533 458 L N 2.428 123.635 121.223 -0.026 0.000 2.554 458 L HA 0.255 4.600 4.340 0.009 0.000 0.226 458 L C 1.314 178.306 176.870 0.203 0.000 1.137 458 L CA 0.663 55.573 54.840 0.117 0.000 0.863 458 L CB -0.955 41.200 42.059 0.160 0.000 0.985 458 L HN 0.602 nan 8.230 nan 0.000 0.451 459 T N -4.521 110.140 114.554 0.179 0.000 2.925 459 T HA 0.397 4.752 4.350 0.009 0.000 0.285 459 T C -1.793 173.067 174.700 0.267 0.000 1.021 459 T CA -1.888 60.333 62.100 0.202 0.000 1.042 459 T CB 1.987 70.920 68.868 0.109 0.000 1.037 459 T HN -0.164 nan 8.240 nan 0.000 0.481 460 P HA -0.038 nan 4.420 nan 0.000 0.223 460 P C 1.755 179.255 177.300 0.332 0.000 1.151 460 P CA 0.738 64.022 63.100 0.307 0.000 0.787 460 P CB -0.327 31.505 31.700 0.219 0.000 0.788 461 V N -3.997 116.068 119.914 0.253 0.000 2.667 461 V HA -0.163 3.962 4.120 0.009 0.000 0.252 461 V C 2.322 178.532 176.094 0.194 0.000 1.065 461 V CA 0.972 63.399 62.300 0.212 0.000 1.083 461 V CB -2.179 29.706 31.823 0.105 0.000 0.692 461 V HN -0.125 nan 8.190 nan 0.000 0.468 462 F N 2.102 122.057 119.950 0.008 0.000 2.154 462 F HA -0.203 4.329 4.527 0.008 0.000 0.301 462 F C 2.433 178.343 175.800 0.184 0.000 1.087 462 F CA 2.352 60.360 58.000 0.013 0.000 1.274 462 F CB -0.301 38.582 39.000 -0.194 0.000 1.009 462 F HN 0.305 nan 8.300 nan 0.000 0.485 463 H N -1.179 118.210 119.070 0.532 0.000 2.526 463 H HA 0.115 4.676 4.556 0.009 0.000 0.274 463 H C 0.258 175.826 175.328 0.401 0.000 0.999 463 H CA 0.171 56.487 56.048 0.446 0.000 1.157 463 H CB -0.128 29.890 29.762 0.426 0.000 1.407 463 H HN 0.239 nan 8.280 nan 0.000 0.568 464 Q N 2.053 122.124 119.800 0.452 0.000 2.340 464 Q HA 0.153 4.499 4.340 0.009 0.000 0.259 464 Q C -0.595 175.633 176.000 0.380 0.000 0.964 464 Q CA -0.399 55.626 55.803 0.370 0.000 0.900 464 Q CB 0.689 29.617 28.738 0.317 0.000 1.228 464 Q HN 0.236 nan 8.270 nan 0.000 0.449 465 E N 3.361 123.734 120.200 0.289 0.000 2.413 465 E HA 0.195 4.550 4.350 0.009 0.000 0.263 465 E C -0.489 176.244 176.600 0.222 0.000 1.015 465 E CA 0.456 56.979 56.400 0.205 0.000 0.916 465 E CB 0.725 30.525 29.700 0.166 0.000 0.947 465 E HN 0.592 nan 8.360 nan 0.000 0.440 466 M N 1.592 121.326 119.600 0.223 0.000 2.501 466 M HA 0.367 4.853 4.480 0.009 0.000 0.293 466 M C -1.205 175.209 176.300 0.190 0.000 1.192 466 M CA -0.993 54.449 55.300 0.238 0.000 0.886 466 M CB 2.359 35.156 32.600 0.327 0.000 1.710 466 M HN 0.156 nan 8.290 nan 0.000 0.457 467 V N 1.651 121.685 119.914 0.201 0.000 2.435 467 V HA 0.414 4.539 4.120 0.009 0.000 0.290 467 V C -0.565 175.654 176.094 0.209 0.000 1.030 467 V CA -0.712 61.736 62.300 0.246 0.000 0.881 467 V CB 1.618 33.652 31.823 0.352 0.000 0.983 467 V HN 0.876 nan 8.190 nan 0.000 0.445 468 N N 3.355 122.172 118.700 0.195 0.000 2.392 468 N HA 0.679 5.424 4.740 0.009 0.000 0.283 468 N C -1.697 173.917 175.510 0.172 0.000 1.003 468 N CA -0.425 52.658 53.050 0.056 0.000 0.892 468 N CB 1.599 40.123 38.487 0.061 0.000 1.193 468 N HN 0.730 nan 8.380 nan 0.000 0.487 469 Y N 0.927 121.248 120.300 0.035 0.000 2.656 469 Y HA 0.501 5.056 4.550 0.009 0.000 0.334 469 Y C -1.337 174.568 175.900 0.008 0.000 1.179 469 Y CA -1.146 56.968 58.100 0.024 0.000 1.050 469 Y CB 0.675 39.154 38.460 0.031 0.000 1.308 469 Y HN 0.183 nan 8.280 nan 0.000 0.456 470 I N 3.464 124.133 120.570 0.165 0.000 2.304 470 I HA 0.368 4.544 4.170 0.009 0.000 0.291 470 I C -0.647 175.536 176.117 0.110 0.000 1.018 470 I CA -0.268 61.071 61.300 0.065 0.000 1.260 470 I CB 0.739 38.764 38.000 0.041 0.000 1.390 470 I HN 0.427 nan 8.210 nan 0.000 0.475 471 L N 4.968 126.225 121.223 0.057 0.000 2.334 471 L HA 0.581 4.926 4.340 0.009 0.000 0.270 471 L C 0.105 176.975 176.870 0.000 0.000 1.018 471 L CA -0.541 54.336 54.840 0.062 0.000 0.811 471 L CB 1.934 44.031 42.059 0.063 0.000 1.271 471 L HN 0.492 nan 8.230 nan 0.000 0.443 472 S N 1.138 116.848 115.700 0.017 0.000 2.513 472 S HA 0.622 5.097 4.470 0.009 0.000 0.299 472 S C -2.590 172.026 174.600 0.026 0.000 1.087 472 S CA -1.477 56.720 58.200 -0.005 0.000 1.012 472 S CB 1.836 65.049 63.200 0.022 0.000 1.044 472 S HN 0.216 nan 8.310 nan 0.000 0.485 473 P HA 0.375 nan 4.420 nan 0.000 0.268 473 P C -1.385 175.785 177.300 -0.217 0.000 1.208 473 P CA -0.053 62.958 63.100 -0.149 0.000 0.777 473 P CB 0.549 32.116 31.700 -0.221 0.000 0.875 474 A N 1.828 124.484 122.820 -0.273 0.000 2.572 474 A HA 0.684 5.009 4.320 0.009 0.000 0.295 474 A C -1.401 175.949 177.584 -0.389 0.000 1.072 474 A CA -0.484 51.390 52.037 -0.271 0.000 0.691 474 A CB 0.774 19.693 19.000 -0.135 0.000 1.291 474 A HN 0.290 nan 8.150 nan 0.000 0.404 475 F N 1.291 121.150 119.950 -0.151 0.000 2.404 475 F HA 0.609 5.141 4.527 0.008 0.000 0.345 475 F C 1.111 176.800 175.800 -0.186 0.000 1.110 475 F CA 0.320 58.228 58.000 -0.153 0.000 1.130 475 F CB 1.338 40.209 39.000 -0.215 0.000 1.129 475 F HN 0.506 nan 8.300 nan 0.000 0.500 476 R N 1.823 122.341 120.500 0.031 0.000 2.807 476 R HA 0.436 4.782 4.340 0.009 0.000 0.276 476 R C -1.407 174.850 176.300 -0.072 0.000 0.979 476 R CA -1.248 54.802 56.100 -0.083 0.000 0.928 476 R CB 1.654 31.943 30.300 -0.018 0.000 1.191 476 R HN 0.397 nan 8.270 nan 0.000 0.471 477 Y N 1.527 121.849 120.300 0.037 0.000 2.457 477 Y HA 0.053 4.608 4.550 0.009 0.000 0.341 477 Y C 0.772 176.673 175.900 0.001 0.000 1.240 477 Y CA 0.122 58.233 58.100 0.019 0.000 1.437 477 Y CB 0.590 39.049 38.460 -0.002 0.000 1.328 477 Y HN 0.421 nan 8.280 nan 0.000 0.588 478 Q N 2.281 122.175 119.800 0.158 0.000 2.421 478 Q HA 0.616 4.962 4.340 0.009 0.000 0.280 478 Q C -2.982 172.995 176.000 -0.038 0.000 1.085 478 Q CA -2.395 53.434 55.803 0.043 0.000 0.807 478 Q CB 1.975 30.728 28.738 0.025 0.000 1.405 478 Q HN 0.334 nan 8.270 nan 0.000 0.419 479 P HA 0.077 nan 4.420 nan 0.000 0.269 479 P C -0.770 176.331 177.300 -0.331 0.000 1.215 479 P CA -0.068 62.914 63.100 -0.196 0.000 0.780 479 P CB 0.440 32.033 31.700 -0.178 0.000 0.898 480 D N 2.933 123.010 120.400 -0.538 0.000 2.455 480 D HA 0.015 4.660 4.640 0.009 0.000 0.241 480 D C -1.021 174.681 176.300 -0.997 0.000 1.138 480 D CA -0.977 52.432 54.000 -0.986 0.000 0.877 480 D CB 0.346 40.147 40.800 -1.665 0.000 1.187 480 D HN 0.293 nan 8.370 nan 0.000 0.451 481 P HA -0.041 nan 4.420 nan 0.000 0.226 481 P C 0.289 177.230 177.300 -0.598 0.000 1.153 481 P CA 0.584 63.274 63.100 -0.684 0.000 0.777 481 P CB 0.082 31.340 31.700 -0.736 0.000 0.794 482 W N 0.000 120.882 121.300 -0.697 0.000 2.388 482 W HA 0.000 4.665 4.660 0.008 0.000 0.303 482 W CA 0.000 57.100 57.345 -0.409 0.000 1.226 482 W CB 0.000 29.233 29.460 -0.379 0.000 1.126 482 W HN 0.000 nan 8.180 nan 0.000 0.535