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 2hx2_1_B DATA FIRST_RESID 69 DATA SEQUENCE KFPRVKNWEL GSITYDTLCA QSQQDGPCTP RRCLGSLVLP RXXXXXXXXX DATA SEQUENCE XXXAEQLLSQ ARDFINQYYS SIKRSGSQAH EERLQEVEAE VASTGTYHLR DATA SEQUENCE ESELVFGAKQ AWRNAPRCVG RIQWGKLQVF DARDCSSAQE MFTYICNHIK DATA SEQUENCE YATNRGNLRS AITVFPQRAP GRGDFRIWNS QLVRYAGYRQ QDGSVRGDPA DATA SEQUENCE NVEITELCIQ HGWTPGNGRF DVLPLLLQAP DEAPELFVLP PELVLEVPLE DATA SEQUENCE HPTLEWFAAL GLRWYALPAV SNMLLEIGGL EFSAAPFSGW YMSTEIGTRN DATA SEQUENCE LCDPHRYNIL EDVAVCMDLD TRTTSSLWKD KAAVEINLAV LHSFQLAKVT DATA SEQUENCE IVDHHAATVS FMKHLDNEQK ARGGCPADWA WIVPPISGSL TPVFHQEMVN DATA SEQUENCE YILSPAFRYQ PDPW 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 69 K HA 0.000 nan 4.320 nan 0.000 0.191 69 K C 0.000 176.293 176.600 -0.511 0.000 0.988 69 K CA 0.000 56.036 56.287 -0.418 0.000 0.838 69 K CB 0.000 32.114 32.500 -0.644 0.000 1.064 70 F N 5.006 124.966 119.950 0.016 0.000 2.402 70 F HA 0.507 5.035 4.527 0.002 0.000 0.355 70 F C -2.103 173.774 175.800 0.129 0.000 1.123 70 F CA -2.183 55.846 58.000 0.049 0.000 1.021 70 F CB 1.472 40.496 39.000 0.040 0.000 1.160 70 F HN -0.160 nan 8.300 nan 0.000 0.451 71 P HA 0.063 nan 4.420 nan 0.000 0.271 71 P C -0.722 176.693 177.300 0.192 0.000 1.220 71 P CA -0.435 62.782 63.100 0.195 0.000 0.768 71 P CB 1.117 32.895 31.700 0.130 0.000 0.848 72 R N 2.571 123.135 120.500 0.107 0.000 2.340 72 R HA 0.368 4.709 4.340 0.002 0.000 0.300 72 R C -1.010 175.204 176.300 -0.142 0.000 1.069 72 R CA -0.430 55.553 56.100 -0.194 0.000 0.984 72 R CB 0.422 30.662 30.300 -0.100 0.000 1.003 72 R HN 0.273 nan 8.270 nan 0.000 0.459 73 V N 5.453 125.232 119.914 -0.224 0.000 2.407 73 V HA 0.314 4.435 4.120 0.002 0.000 0.291 73 V C -0.284 175.736 176.094 -0.123 0.000 1.018 73 V CA -0.719 61.528 62.300 -0.088 0.000 0.842 73 V CB 1.341 33.150 31.823 -0.024 0.000 0.996 73 V HN 0.745 nan 8.190 nan 0.000 0.426 74 K N 3.916 124.270 120.400 -0.076 0.000 2.156 74 K HA 0.441 4.762 4.320 0.002 0.000 0.254 74 K C -0.500 176.040 176.600 -0.099 0.000 0.950 74 K CA -0.693 55.479 56.287 -0.192 0.000 0.849 74 K CB 1.384 33.632 32.500 -0.421 0.000 1.100 74 K HN 0.699 nan 8.250 nan 0.000 0.434 75 N N 3.983 122.600 118.700 -0.138 0.000 2.444 75 N HA 0.097 4.839 4.740 0.002 0.000 0.262 75 N C -0.289 175.181 175.510 -0.066 0.000 0.974 75 N CA -0.368 52.704 53.050 0.038 0.000 0.933 75 N CB 0.512 39.035 38.487 0.060 0.000 1.137 75 N HN 0.664 nan 8.380 nan 0.000 0.498 76 W N 2.143 123.523 121.300 0.132 0.000 2.800 76 W HA 0.101 4.763 4.660 0.002 0.000 0.249 76 W C 2.070 178.637 176.519 0.080 0.000 1.294 76 W CA -0.011 57.403 57.345 0.115 0.000 1.402 76 W CB 0.219 29.772 29.460 0.154 0.000 1.126 76 W HN 0.672 nan 8.180 nan 0.000 0.652 77 E N 0.453 120.789 120.200 0.226 0.000 2.086 77 E HA -0.114 4.237 4.350 0.002 0.000 0.190 77 E C 1.734 178.354 176.600 0.033 0.000 0.975 77 E CA 1.043 57.476 56.400 0.056 0.000 0.813 77 E CB -0.222 29.474 29.700 -0.005 0.000 0.768 77 E HN 0.255 nan 8.360 nan 0.000 0.457 78 L N -0.950 120.291 121.223 0.030 0.000 2.513 78 L HA 0.315 4.656 4.340 0.002 0.000 0.222 78 L C 1.587 178.431 176.870 -0.044 0.000 1.096 78 L CA 0.430 55.269 54.840 -0.003 0.000 0.857 78 L CB 0.474 42.537 42.059 0.006 0.000 1.026 78 L HN 0.440 nan 8.230 nan 0.000 0.469 79 G N 0.565 109.309 108.800 -0.093 0.000 2.179 79 G HA2 -0.307 3.654 3.960 0.002 0.000 0.260 79 G HA3 -0.307 3.654 3.960 0.002 0.000 0.260 79 G C 0.403 175.201 174.900 -0.170 0.000 0.977 79 G CA 0.427 45.426 45.100 -0.168 0.000 0.641 79 G HN 0.459 nan 8.290 nan 0.000 0.533 80 S N 0.155 115.780 115.700 -0.126 0.000 2.580 80 S HA 0.762 5.233 4.470 0.002 0.000 0.274 80 S C 0.151 174.661 174.600 -0.151 0.000 1.329 80 S CA -0.584 57.551 58.200 -0.109 0.000 1.036 80 S CB 2.000 65.162 63.200 -0.064 0.000 0.919 80 S HN 0.449 nan 8.310 nan 0.000 0.515 81 I N 2.217 122.699 120.570 -0.147 0.000 2.608 81 I HA 0.568 4.739 4.170 0.002 0.000 0.295 81 I C 0.361 176.356 176.117 -0.204 0.000 1.049 81 I CA -0.225 60.950 61.300 -0.209 0.000 1.063 81 I CB 1.811 39.671 38.000 -0.233 0.000 1.248 81 I HN 1.070 nan 8.210 nan 0.000 0.424 82 T N 1.806 116.191 114.554 -0.283 0.000 2.812 82 T HA 0.695 5.046 4.350 0.002 0.000 0.294 82 T C -1.370 173.079 174.700 -0.418 0.000 1.159 82 T CA -0.707 61.265 62.100 -0.213 0.000 1.008 82 T CB 1.989 70.805 68.868 -0.085 0.000 1.289 82 T HN 0.275 nan 8.240 nan 0.000 0.514 83 Y N 0.118 120.410 120.300 -0.013 0.000 2.361 83 Y HA 0.453 5.004 4.550 0.002 0.000 0.337 83 Y C -0.198 175.697 175.900 -0.008 0.000 0.965 83 Y CA -0.944 57.157 58.100 0.002 0.000 1.091 83 Y CB 1.807 40.252 38.460 -0.025 0.000 1.182 83 Y HN 0.716 nan 8.280 nan 0.000 0.450 84 D N 2.208 122.706 120.400 0.164 0.000 2.339 84 D HA 0.076 4.717 4.640 0.002 0.000 0.241 84 D C 0.748 177.124 176.300 0.127 0.000 1.183 84 D CA 0.191 54.265 54.000 0.124 0.000 0.859 84 D CB 1.278 42.169 40.800 0.151 0.000 1.067 84 D HN 0.798 nan 8.370 nan 0.000 0.484 85 T N 1.072 115.624 114.554 -0.003 0.000 3.014 85 T HA -0.046 4.305 4.350 0.002 0.000 0.250 85 T C 1.868 176.566 174.700 -0.004 0.000 1.060 85 T CA -0.234 61.801 62.100 -0.109 0.000 1.040 85 T CB 0.087 68.696 68.868 -0.431 0.000 0.971 85 T HN 0.247 nan 8.240 nan 0.000 0.497 86 L N 2.534 123.747 121.223 -0.016 0.000 2.131 86 L HA 0.022 4.364 4.340 0.002 0.000 0.210 86 L C 2.692 179.454 176.870 -0.180 0.000 1.092 86 L CA 1.385 56.216 54.840 -0.015 0.000 0.759 86 L CB -0.922 41.191 42.059 0.092 0.000 0.903 86 L HN 0.674 nan 8.230 nan 0.000 0.435 87 C N -1.507 117.495 119.300 -0.497 0.000 2.401 87 C HA -0.048 4.413 4.460 0.002 0.000 0.286 87 C C 2.775 177.524 174.990 -0.403 0.000 1.332 87 C CA 0.231 58.613 59.018 -1.060 0.000 1.795 87 C CB -2.307 24.817 27.740 -1.026 0.000 1.922 87 C HN 0.579 nan 8.230 nan 0.000 0.520 88 A N -0.026 122.719 122.820 -0.124 0.000 2.121 88 A HA -0.079 4.242 4.320 0.002 0.000 0.218 88 A C 2.229 179.799 177.584 -0.023 0.000 1.154 88 A CA 1.316 53.339 52.037 -0.023 0.000 0.679 88 A CB -0.435 18.652 19.000 0.145 0.000 0.795 88 A HN 0.701 nan 8.150 nan 0.000 0.458 89 Q N 0.116 119.899 119.800 -0.029 0.000 2.444 89 Q HA 0.074 4.415 4.340 0.002 0.000 0.206 89 Q C 0.642 176.660 176.000 0.030 0.000 0.948 89 Q CA 0.255 56.067 55.803 0.015 0.000 0.946 89 Q CB -0.284 28.477 28.738 0.038 0.000 1.027 89 Q HN 0.504 nan 8.270 nan 0.000 0.513 90 S N 0.830 116.533 115.700 0.005 0.000 2.531 90 S HA 0.063 4.534 4.470 0.002 0.000 0.279 90 S C 0.838 175.461 174.600 0.038 0.000 1.305 90 S CA -0.101 58.133 58.200 0.058 0.000 1.058 90 S CB 0.588 63.834 63.200 0.076 0.000 0.899 90 S HN 0.097 nan 8.310 nan 0.000 0.493 91 Q N 2.212 122.042 119.800 0.050 0.000 2.246 91 Q HA 0.267 4.609 4.340 0.002 0.000 0.222 91 Q C -0.140 175.880 176.000 0.034 0.000 0.851 91 Q CA 0.205 56.030 55.803 0.037 0.000 0.945 91 Q CB 0.602 29.364 28.738 0.041 0.000 1.122 91 Q HN 0.667 nan 8.270 nan 0.000 0.508 92 Q N 1.142 120.966 119.800 0.041 0.000 2.340 92 Q HA 0.225 4.566 4.340 0.002 0.000 0.268 92 Q C -1.205 174.818 176.000 0.039 0.000 1.031 92 Q CA -0.406 55.417 55.803 0.034 0.000 0.804 92 Q CB 1.711 30.466 28.738 0.028 0.000 1.286 92 Q HN 0.050 nan 8.270 nan 0.000 0.448 93 D N 1.492 121.910 120.400 0.029 0.000 2.382 93 D HA 0.316 4.957 4.640 0.002 0.000 0.245 93 D C 0.271 176.591 176.300 0.033 0.000 1.120 93 D CA 0.303 54.322 54.000 0.030 0.000 0.890 93 D CB 1.186 41.999 40.800 0.021 0.000 1.201 93 D HN 0.654 nan 8.370 nan 0.000 0.433 94 G N 0.939 109.763 108.800 0.040 0.000 2.583 94 G HA2 0.358 4.320 3.960 0.002 0.000 0.280 94 G HA3 0.358 4.320 3.960 0.002 0.000 0.280 94 G C -1.422 173.497 174.900 0.032 0.000 1.376 94 G CA -0.617 44.506 45.100 0.038 0.000 1.043 94 G HN 0.365 nan 8.290 nan 0.000 0.538 95 P HA 0.150 nan 4.420 nan 0.000 0.240 95 P C 0.327 177.643 177.300 0.027 0.000 1.190 95 P CA 0.025 63.142 63.100 0.030 0.000 0.781 95 P CB 0.140 31.860 31.700 0.034 0.000 0.931 96 C N 0.793 120.110 119.300 0.030 0.000 2.500 96 C HA 0.625 5.087 4.460 0.002 0.000 0.367 96 C C 1.025 176.027 174.990 0.019 0.000 1.283 96 C CA 0.078 59.111 59.018 0.025 0.000 2.456 96 C CB 0.880 28.637 27.740 0.029 0.000 2.457 96 C HN 0.399 nan 8.230 nan 0.000 0.632 97 T N -2.329 112.233 114.554 0.014 0.000 2.816 97 T HA 0.416 4.767 4.350 0.002 0.000 0.299 97 T C -2.567 172.136 174.700 0.006 0.000 1.230 97 T CA -1.003 61.103 62.100 0.009 0.000 1.007 97 T CB 1.187 70.059 68.868 0.007 0.000 1.289 97 T HN 0.264 nan 8.240 nan 0.000 0.508 98 P HA 0.032 nan 4.420 nan 0.000 0.219 98 P C 1.456 178.756 177.300 0.000 0.000 1.146 98 P CA 0.595 63.695 63.100 0.001 0.000 0.808 98 P CB 0.133 31.832 31.700 -0.002 0.000 0.779 99 R N -0.065 120.435 120.500 0.001 0.000 2.119 99 R HA -0.025 4.316 4.340 0.002 0.000 0.222 99 R C 0.555 176.855 176.300 0.001 0.000 1.088 99 R CA 0.790 56.890 56.100 0.000 0.000 0.984 99 R CB 0.199 30.500 30.300 0.001 0.000 0.884 99 R HN 0.075 nan 8.270 nan 0.000 0.447 100 R N -0.129 120.373 120.500 0.003 0.000 2.594 100 R HA 0.140 4.481 4.340 0.002 0.000 0.265 100 R C -1.826 174.479 176.300 0.007 0.000 1.070 100 R CA -0.682 55.420 56.100 0.004 0.000 0.909 100 R CB 0.212 30.514 30.300 0.004 0.000 1.243 100 R HN 0.084 nan 8.270 nan 0.000 0.455 101 C N 4.294 123.597 119.300 0.006 0.000 2.347 101 C HA 0.549 5.010 4.460 0.002 0.000 0.353 101 C C 0.785 175.786 174.990 0.018 0.000 1.273 101 C CA -0.651 58.374 59.018 0.012 0.000 1.861 101 C CB -0.776 26.966 27.740 0.004 0.000 2.420 101 C HN 0.777 nan 8.230 nan 0.000 0.542 102 L N 5.927 127.166 121.223 0.027 0.000 3.110 102 L HA 0.284 4.625 4.340 0.002 0.000 0.266 102 L C 2.005 178.904 176.870 0.050 0.000 1.257 102 L CA 0.199 55.060 54.840 0.035 0.000 1.038 102 L CB -0.150 41.928 42.059 0.033 0.000 1.395 102 L HN 1.034 nan 8.230 nan 0.000 0.566 103 G N 0.392 109.222 108.800 0.051 0.000 2.448 103 G HA2 -0.265 3.696 3.960 0.002 0.000 0.219 103 G HA3 -0.265 3.696 3.960 0.002 0.000 0.219 103 G C 1.587 176.550 174.900 0.105 0.000 1.127 103 G CA 1.165 46.308 45.100 0.071 0.000 0.766 103 G HN 0.515 nan 8.290 nan 0.000 0.552 104 S N -0.604 115.156 115.700 0.099 0.000 2.593 104 S HA 0.317 4.788 4.470 0.002 0.000 0.217 104 S C 0.660 175.345 174.600 0.141 0.000 0.966 104 S CA -0.442 57.838 58.200 0.134 0.000 0.914 104 S CB -0.045 63.215 63.200 0.100 0.000 0.776 104 S HN -0.009 nan 8.310 nan 0.000 0.523 105 L N 2.017 123.307 121.223 0.111 0.000 2.380 105 L HA 0.270 4.611 4.340 0.002 0.000 0.273 105 L C 1.409 178.365 176.870 0.142 0.000 1.138 105 L CA 0.151 55.054 54.840 0.105 0.000 0.832 105 L CB 0.886 42.986 42.059 0.068 0.000 1.124 105 L HN -0.020 nan 8.230 nan 0.000 0.454 106 V N 2.840 122.847 119.914 0.155 0.000 2.283 106 V HA -0.081 4.041 4.120 0.002 0.000 0.243 106 V C 0.573 176.731 176.094 0.106 0.000 1.039 106 V CA 1.033 63.451 62.300 0.197 0.000 1.016 106 V CB -0.272 31.667 31.823 0.193 0.000 0.650 106 V HN 0.407 nan 8.190 nan 0.000 0.449 107 L N 0.776 122.019 121.223 0.034 0.000 2.334 107 L HA 0.544 4.885 4.340 0.002 0.000 0.273 107 L C -2.113 174.787 176.870 0.050 0.000 1.013 107 L CA -2.300 52.542 54.840 0.004 0.000 0.816 107 L CB 0.764 42.763 42.059 -0.100 0.000 1.278 107 L HN 0.124 nan 8.230 nan 0.000 0.431 108 P HA 0.296 nan 4.420 nan 0.000 0.277 108 P C -0.478 176.840 177.300 0.030 0.000 1.240 108 P CA -0.693 62.441 63.100 0.057 0.000 0.798 108 P CB 1.161 32.902 31.700 0.068 0.000 0.979 123 E N 0.020 120.227 120.200 0.011 0.000 2.150 123 E HA -0.221 4.130 4.350 0.002 0.000 0.193 123 E C 1.943 178.551 176.600 0.013 0.000 0.985 123 E CA 1.409 57.814 56.400 0.008 0.000 0.814 123 E CB 0.014 29.718 29.700 0.006 0.000 0.752 123 E HN 0.592 nan 8.360 nan 0.000 0.466 124 Q N 1.227 121.036 119.800 0.016 0.000 2.016 124 Q HA -0.160 4.182 4.340 0.002 0.000 0.200 124 Q C 2.104 178.122 176.000 0.031 0.000 0.978 124 Q CA 1.101 56.916 55.803 0.020 0.000 0.833 124 Q CB -0.392 28.355 28.738 0.016 0.000 0.895 124 Q HN 0.270 nan 8.270 nan 0.000 0.427 125 L N -0.014 121.230 121.223 0.035 0.000 1.989 125 L HA -0.121 4.220 4.340 0.002 0.000 0.211 125 L C 2.133 179.038 176.870 0.058 0.000 1.071 125 L CA 1.886 56.763 54.840 0.061 0.000 0.749 125 L CB -1.163 40.940 42.059 0.073 0.000 0.890 125 L HN 0.458 nan 8.230 nan 0.000 0.431 126 L N -0.851 120.386 121.223 0.023 0.000 2.127 126 L HA -0.206 4.135 4.340 0.002 0.000 0.211 126 L C 2.704 179.573 176.870 -0.001 0.000 1.089 126 L CA 2.094 56.923 54.840 -0.017 0.000 0.757 126 L CB -0.938 41.109 42.059 -0.020 0.000 0.899 126 L HN 0.539 nan 8.230 nan 0.000 0.434 127 S N -1.353 114.359 115.700 0.021 0.000 2.355 127 S HA -0.223 4.248 4.470 0.002 0.000 0.222 127 S C 1.933 176.569 174.600 0.060 0.000 1.031 127 S CA 1.509 59.728 58.200 0.032 0.000 0.993 127 S CB -0.152 63.066 63.200 0.030 0.000 0.859 127 S HN 0.680 nan 8.310 nan 0.000 0.453 128 Q N 0.340 120.184 119.800 0.074 0.000 2.119 128 Q HA 0.064 4.405 4.340 0.002 0.000 0.201 128 Q C 2.536 178.639 176.000 0.171 0.000 0.972 128 Q CA 1.294 57.165 55.803 0.113 0.000 0.847 128 Q CB -0.377 28.419 28.738 0.097 0.000 0.903 128 Q HN 0.679 nan 8.270 nan 0.000 0.433 129 A N 1.532 124.433 122.820 0.136 0.000 1.858 129 A HA -0.220 4.101 4.320 0.002 0.000 0.216 129 A C 2.022 179.683 177.584 0.128 0.000 1.190 129 A CA 1.436 53.546 52.037 0.122 0.000 0.617 129 A CB -0.438 18.406 19.000 -0.260 0.000 0.827 129 A HN 0.213 nan 8.150 nan 0.000 0.443 130 R N -0.557 119.976 120.500 0.055 0.000 2.083 130 R HA -0.182 4.159 4.340 0.002 0.000 0.237 130 R C 2.066 178.442 176.300 0.126 0.000 1.137 130 R CA 1.698 57.840 56.100 0.070 0.000 0.951 130 R CB -0.588 29.731 30.300 0.031 0.000 0.851 130 R HN 0.728 nan 8.270 nan 0.000 0.434 131 D N 0.195 120.676 120.400 0.135 0.000 2.123 131 D HA -0.221 4.420 4.640 0.002 0.000 0.196 131 D C 1.670 178.085 176.300 0.191 0.000 0.992 131 D CA 1.114 55.201 54.000 0.146 0.000 0.833 131 D CB -0.083 40.801 40.800 0.140 0.000 0.954 131 D HN 0.159 nan 8.370 nan 0.000 0.455 132 F N 0.833 120.868 119.950 0.142 0.000 2.102 132 F HA -0.083 4.446 4.527 0.002 0.000 0.298 132 F C 1.983 177.919 175.800 0.227 0.000 1.105 132 F CA 1.079 59.197 58.000 0.197 0.000 1.239 132 F CB -0.282 38.840 39.000 0.204 0.000 0.991 132 F HN -0.014 nan 8.300 nan 0.000 0.474 133 I N 1.003 121.583 120.570 0.018 0.000 2.264 133 I HA -0.316 3.855 4.170 0.002 0.000 0.248 133 I C 2.004 178.128 176.117 0.010 0.000 1.111 133 I CA 1.209 62.515 61.300 0.010 0.000 1.382 133 I CB -1.664 36.461 38.000 0.208 0.000 1.060 133 I HN 0.260 nan 8.210 nan 0.000 0.418 134 N N 0.952 119.687 118.700 0.059 0.000 2.084 134 N HA -0.187 4.554 4.740 0.002 0.000 0.190 134 N C 1.850 177.293 175.510 -0.110 0.000 1.030 134 N CA 1.142 54.210 53.050 0.030 0.000 0.849 134 N CB -0.354 38.204 38.487 0.118 0.000 1.012 134 N HN 0.496 nan 8.380 nan 0.000 0.423 135 Q N -0.448 119.298 119.800 -0.090 0.000 2.061 135 Q HA -0.205 4.136 4.340 0.002 0.000 0.204 135 Q C 1.862 177.623 176.000 -0.399 0.000 0.984 135 Q CA 1.474 57.228 55.803 -0.082 0.000 0.846 135 Q CB -0.321 28.499 28.738 0.138 0.000 0.902 135 Q HN 0.458 nan 8.270 nan 0.000 0.421 136 Y N 0.103 119.926 120.300 -0.795 0.000 2.097 136 Y HA -0.314 4.237 4.550 0.002 0.000 0.282 136 Y C 1.804 177.148 175.900 -0.925 0.000 1.152 136 Y CA 1.739 59.090 58.100 -1.248 0.000 1.136 136 Y CB -0.565 37.275 38.460 -1.034 0.000 0.975 136 Y HN 0.096 nan 8.280 nan 0.000 0.498 137 Y N -0.268 119.596 120.300 -0.727 0.000 2.333 137 Y HA -0.197 4.354 4.550 0.002 0.000 0.290 137 Y C 2.739 178.299 175.900 -0.566 0.000 1.144 137 Y CA 1.632 59.297 58.100 -0.724 0.000 1.228 137 Y CB -0.437 37.520 38.460 -0.837 0.000 0.985 137 Y HN 0.112 nan 8.280 nan 0.000 0.542 138 S N -0.793 114.686 115.700 -0.369 0.000 2.383 138 S HA -0.198 4.274 4.470 0.002 0.000 0.227 138 S C 2.269 176.702 174.600 -0.278 0.000 1.026 138 S CA 1.250 59.309 58.200 -0.234 0.000 0.981 138 S CB -0.549 62.566 63.200 -0.142 0.000 0.818 138 S HN 0.634 nan 8.310 nan 0.000 0.472 139 S N 2.551 117.985 115.700 -0.444 0.000 2.399 139 S HA -0.062 4.409 4.470 0.002 0.000 0.231 139 S C 1.580 175.954 174.600 -0.376 0.000 1.022 139 S CA 1.083 59.055 58.200 -0.379 0.000 0.983 139 S CB -0.793 62.052 63.200 -0.592 0.000 0.803 139 S HN 0.712 nan 8.310 nan 0.000 0.480 140 I N -2.328 117.917 120.570 -0.542 0.000 3.855 140 I HA 0.433 4.604 4.170 0.002 0.000 0.327 140 I C -0.101 175.866 176.117 -0.250 0.000 1.359 140 I CA -0.659 60.395 61.300 -0.410 0.000 1.142 140 I CB -0.661 37.000 38.000 -0.565 0.000 1.041 140 I HN -0.010 nan 8.210 nan 0.000 0.403 141 K N 2.142 122.418 120.400 -0.206 0.000 3.257 141 K HA -0.168 4.153 4.320 0.002 0.000 0.270 141 K C -0.045 176.507 176.600 -0.080 0.000 0.984 141 K CA 0.570 56.787 56.287 -0.117 0.000 0.739 141 K CB -1.197 31.253 32.500 -0.084 0.000 1.351 141 K HN 0.612 nan 8.250 nan 0.000 0.463 142 R N -0.302 120.158 120.500 -0.068 0.000 2.599 142 R HA 0.101 4.442 4.340 0.002 0.000 0.451 142 R C -0.611 175.738 176.300 0.082 0.000 0.988 142 R CA -0.326 55.791 56.100 0.029 0.000 1.085 142 R CB 1.084 31.441 30.300 0.094 0.000 1.452 142 R HN 0.061 nan 8.270 nan 0.000 0.596 143 S N -0.157 115.565 115.700 0.038 0.000 2.573 143 S HA 0.238 4.709 4.470 0.002 0.000 0.277 143 S C 1.469 176.191 174.600 0.203 0.000 1.346 143 S CA 0.964 59.248 58.200 0.139 0.000 1.034 143 S CB 1.097 64.343 63.200 0.077 0.000 0.879 143 S HN 0.673 nan 8.310 nan 0.000 0.528 144 G N 1.426 110.430 108.800 0.339 0.000 2.270 144 G HA2 -0.360 3.601 3.960 0.002 0.000 0.268 144 G HA3 -0.360 3.601 3.960 0.002 0.000 0.268 144 G C 0.487 175.380 174.900 -0.012 0.000 0.982 144 G CA 0.791 45.909 45.100 0.031 0.000 0.628 144 G HN 1.260 nan 8.290 nan 0.000 0.544 145 S N -0.643 115.079 115.700 0.036 0.000 2.611 145 S HA 0.251 4.722 4.470 0.002 0.000 0.252 145 S C 1.395 175.967 174.600 -0.046 0.000 1.369 145 S CA 0.978 59.179 58.200 0.003 0.000 0.975 145 S CB 0.808 64.030 63.200 0.038 0.000 0.937 145 S HN 0.688 nan 8.310 nan 0.000 0.584 146 Q N 0.343 120.123 119.800 -0.034 0.000 2.083 146 Q HA -0.030 4.311 4.340 0.002 0.000 0.198 146 Q C 2.287 178.247 176.000 -0.067 0.000 0.969 146 Q CA 1.228 57.002 55.803 -0.049 0.000 0.838 146 Q CB -0.788 27.936 28.738 -0.022 0.000 0.900 146 Q HN 0.909 nan 8.270 nan 0.000 0.436 147 A N 0.258 123.057 122.820 -0.035 0.000 1.940 147 A HA -0.260 4.061 4.320 0.002 0.000 0.219 147 A C 1.881 179.286 177.584 -0.298 0.000 1.176 147 A CA 1.767 53.793 52.037 -0.018 0.000 0.631 147 A CB -1.053 18.054 19.000 0.177 0.000 0.814 147 A HN 0.718 nan 8.150 nan 0.000 0.446 148 H N -0.700 117.920 119.070 -0.751 0.000 2.299 148 H HA -0.108 4.450 4.556 0.002 0.000 0.302 148 H C 2.106 177.113 175.328 -0.535 0.000 1.078 148 H CA 1.450 56.770 56.048 -1.213 0.000 1.323 148 H CB 0.043 29.312 29.762 -0.822 0.000 1.381 148 H HN 0.607 nan 8.280 nan 0.000 0.498 149 E N 0.276 120.280 120.200 -0.327 0.000 2.077 149 E HA -0.179 4.172 4.350 0.002 0.000 0.193 149 E C 2.171 178.673 176.600 -0.164 0.000 0.989 149 E CA 1.336 57.568 56.400 -0.281 0.000 0.800 149 E CB 0.041 29.619 29.700 -0.204 0.000 0.746 149 E HN 0.669 nan 8.360 nan 0.000 0.452 150 E N 0.371 120.501 120.200 -0.116 0.000 2.106 150 E HA -0.183 4.168 4.350 0.002 0.000 0.192 150 E C 2.124 178.709 176.600 -0.024 0.000 0.984 150 E CA 0.629 56.996 56.400 -0.054 0.000 0.806 150 E CB -0.015 29.670 29.700 -0.024 0.000 0.750 150 E HN -0.045 nan 8.360 nan 0.000 0.458 151 R N 1.376 121.863 120.500 -0.022 0.000 2.092 151 R HA -0.063 4.278 4.340 0.002 0.000 0.231 151 R C 2.041 178.363 176.300 0.036 0.000 1.119 151 R CA 1.100 57.237 56.100 0.061 0.000 0.970 151 R CB -0.542 29.865 30.300 0.178 0.000 0.864 151 R HN 0.156 nan 8.270 nan 0.000 0.440 152 L N 0.282 121.499 121.223 -0.011 0.000 2.083 152 L HA -0.196 4.145 4.340 0.002 0.000 0.209 152 L C 2.487 179.328 176.870 -0.048 0.000 1.083 152 L CA 1.591 56.411 54.840 -0.033 0.000 0.752 152 L CB -0.417 41.590 42.059 -0.087 0.000 0.899 152 L HN 0.343 nan 8.230 nan 0.000 0.433 153 Q N -0.296 119.476 119.800 -0.047 0.000 2.079 153 Q HA -0.214 4.127 4.340 0.002 0.000 0.200 153 Q C 2.070 178.061 176.000 -0.015 0.000 0.974 153 Q CA 1.380 57.162 55.803 -0.035 0.000 0.840 153 Q CB -0.113 28.605 28.738 -0.033 0.000 0.898 153 Q HN 0.551 nan 8.270 nan 0.000 0.430 154 E N 0.235 120.437 120.200 0.004 0.000 2.058 154 E HA -0.185 4.166 4.350 0.002 0.000 0.194 154 E C 2.150 178.762 176.600 0.021 0.000 0.997 154 E CA 1.518 57.936 56.400 0.031 0.000 0.801 154 E CB -0.067 29.670 29.700 0.062 0.000 0.746 154 E HN 0.123 nan 8.360 nan 0.000 0.450 155 V N 1.124 121.024 119.914 -0.024 0.000 2.343 155 V HA -0.266 3.855 4.120 0.002 0.000 0.247 155 V C 2.245 178.265 176.094 -0.123 0.000 1.051 155 V CA 2.063 64.279 62.300 -0.141 0.000 1.036 155 V CB -0.450 31.180 31.823 -0.322 0.000 0.654 155 V HN 0.220 nan 8.190 nan 0.000 0.451 156 E N 0.074 120.224 120.200 -0.082 0.000 2.077 156 E HA -0.187 4.164 4.350 0.002 0.000 0.193 156 E C 2.240 178.828 176.600 -0.019 0.000 0.989 156 E CA 1.454 57.821 56.400 -0.055 0.000 0.800 156 E CB -0.390 29.284 29.700 -0.044 0.000 0.746 156 E HN 0.568 nan 8.360 nan 0.000 0.452 157 A N 0.514 123.332 122.820 -0.004 0.000 1.902 157 A HA -0.245 4.076 4.320 0.002 0.000 0.217 157 A C 2.108 179.715 177.584 0.038 0.000 1.181 157 A CA 1.792 53.839 52.037 0.016 0.000 0.623 157 A CB -0.564 18.449 19.000 0.021 0.000 0.818 157 A HN 0.334 nan 8.150 nan 0.000 0.443 158 E N -0.472 119.763 120.200 0.058 0.000 2.072 158 E HA -0.109 4.242 4.350 0.002 0.000 0.191 158 E C 1.908 178.566 176.600 0.098 0.000 0.985 158 E CA 1.257 57.719 56.400 0.104 0.000 0.801 158 E CB -0.069 29.738 29.700 0.178 0.000 0.750 158 E HN 0.332 nan 8.360 nan 0.000 0.452 159 V N 1.009 120.966 119.914 0.071 0.000 2.358 159 V HA -0.241 3.880 4.120 0.002 0.000 0.246 159 V C 2.374 178.494 176.094 0.043 0.000 1.047 159 V CA 1.703 64.043 62.300 0.066 0.000 1.035 159 V CB -0.694 31.147 31.823 0.030 0.000 0.658 159 V HN 0.405 nan 8.190 nan 0.000 0.452 160 A N 0.700 123.536 122.820 0.027 0.000 1.908 160 A HA -0.231 4.091 4.320 0.002 0.000 0.218 160 A C 2.490 180.091 177.584 0.027 0.000 1.181 160 A CA 2.611 54.661 52.037 0.021 0.000 0.627 160 A CB -0.604 18.403 19.000 0.012 0.000 0.818 160 A HN 0.697 nan 8.150 nan 0.000 0.445 161 S N -1.863 113.859 115.700 0.036 0.000 2.470 161 S HA -0.033 4.438 4.470 0.002 0.000 0.222 161 S C 1.637 176.264 174.600 0.044 0.000 1.024 161 S CA 1.346 59.568 58.200 0.037 0.000 0.931 161 S CB -0.484 62.738 63.200 0.038 0.000 0.791 161 S HN 0.783 nan 8.310 nan 0.000 0.513 162 T N -3.542 111.047 114.554 0.058 0.000 2.985 162 T HA 0.521 4.872 4.350 0.002 0.000 0.254 162 T C 1.595 176.328 174.700 0.056 0.000 1.021 162 T CA 0.793 62.931 62.100 0.064 0.000 0.957 162 T CB 0.093 69.016 68.868 0.092 0.000 1.047 162 T HN 1.198 nan 8.240 nan 0.000 0.511 163 G N 0.270 109.102 108.800 0.053 0.000 2.179 163 G HA2 -0.178 3.783 3.960 0.002 0.000 0.260 163 G HA3 -0.178 3.783 3.960 0.002 0.000 0.260 163 G C 0.185 175.116 174.900 0.051 0.000 0.977 163 G CA 0.580 45.706 45.100 0.044 0.000 0.641 163 G HN 1.048 nan 8.290 nan 0.000 0.533 164 T N -1.569 113.029 114.554 0.073 0.000 2.665 164 T HA 0.697 5.048 4.350 0.002 0.000 0.303 164 T C -1.147 173.642 174.700 0.148 0.000 1.334 164 T CA 0.423 62.560 62.100 0.062 0.000 1.011 164 T CB 1.374 70.198 68.868 -0.073 0.000 1.573 164 T HN 1.558 nan 8.240 nan 0.000 0.492 165 Y N -0.861 119.328 120.300 -0.186 0.000 2.853 165 Y HA 0.840 5.391 4.550 0.002 0.000 0.326 165 Y C -1.629 174.006 175.900 -0.441 0.000 1.384 165 Y CA -1.206 56.816 58.100 -0.131 0.000 1.077 165 Y CB 0.883 39.340 38.460 -0.006 0.000 1.395 165 Y HN 0.774 nan 8.280 nan 0.000 0.451 166 H N 0.454 119.539 119.070 0.025 0.000 2.768 166 H HA 0.634 5.191 4.556 0.002 0.000 0.371 166 H C -1.116 174.248 175.328 0.060 0.000 1.151 166 H CA -0.813 55.190 56.048 -0.076 0.000 1.165 166 H CB 2.023 31.791 29.762 0.010 0.000 1.722 166 H HN 0.695 nan 8.280 nan 0.000 0.543 167 L N 2.271 123.550 121.223 0.093 0.000 2.399 167 L HA 0.463 4.804 4.340 0.002 0.000 0.266 167 L C 0.348 177.289 176.870 0.119 0.000 1.114 167 L CA -1.050 53.877 54.840 0.146 0.000 0.804 167 L CB 0.484 42.594 42.059 0.085 0.000 1.146 167 L HN 0.381 nan 8.230 nan 0.000 0.451 168 R N 1.025 121.575 120.500 0.085 0.000 2.560 168 R HA 0.073 4.414 4.340 0.002 0.000 0.270 168 R C 0.890 177.188 176.300 -0.003 0.000 1.074 168 R CA -0.382 55.740 56.100 0.037 0.000 1.140 168 R CB 0.407 30.713 30.300 0.011 0.000 1.073 168 R HN 0.664 nan 8.270 nan 0.000 0.527 169 E N 1.063 121.260 120.200 -0.005 0.000 2.097 169 E HA -0.232 4.119 4.350 0.002 0.000 0.196 169 E C 1.217 177.803 176.600 -0.023 0.000 1.000 169 E CA 2.087 58.474 56.400 -0.022 0.000 0.804 169 E CB 0.184 29.876 29.700 -0.014 0.000 0.740 169 E HN 0.659 nan 8.360 nan 0.000 0.454 170 S N 0.195 115.882 115.700 -0.022 0.000 2.382 170 S HA -0.208 4.264 4.470 0.002 0.000 0.228 170 S C 1.760 176.348 174.600 -0.019 0.000 1.027 170 S CA 1.366 59.574 58.200 0.012 0.000 0.991 170 S CB -0.355 62.878 63.200 0.055 0.000 0.823 170 S HN 0.366 nan 8.310 nan 0.000 0.469 171 E N 1.010 121.077 120.200 -0.223 0.000 2.106 171 E HA -0.020 4.331 4.350 0.002 0.000 0.192 171 E C 2.044 178.760 176.600 0.193 0.000 0.984 171 E CA 0.983 57.267 56.400 -0.193 0.000 0.806 171 E CB -0.344 29.249 29.700 -0.179 0.000 0.750 171 E HN 0.436 nan 8.360 nan 0.000 0.458 172 L N 0.894 122.141 121.223 0.039 0.000 2.046 172 L HA -0.163 4.179 4.340 0.002 0.000 0.208 172 L C 2.171 179.023 176.870 -0.029 0.000 1.077 172 L CA 1.382 56.183 54.840 -0.064 0.000 0.747 172 L CB -0.245 41.716 42.059 -0.163 0.000 0.896 172 L HN -0.054 nan 8.230 nan 0.000 0.432 173 V N -0.543 119.388 119.914 0.028 0.000 2.295 173 V HA -0.298 3.824 4.120 0.002 0.000 0.246 173 V C 2.320 178.505 176.094 0.152 0.000 1.049 173 V CA 2.094 64.424 62.300 0.049 0.000 1.024 173 V CB -0.930 30.924 31.823 0.051 0.000 0.648 173 V HN 0.577 nan 8.190 nan 0.000 0.447 174 F N 2.116 122.151 119.950 0.142 0.000 2.134 174 F HA -0.030 4.498 4.527 0.002 0.000 0.299 174 F C 2.145 178.094 175.800 0.247 0.000 1.097 174 F CA 1.654 59.791 58.000 0.229 0.000 1.264 174 F CB -0.870 38.340 39.000 0.350 0.000 1.001 174 F HN 0.122 nan 8.300 nan 0.000 0.479 175 G N -0.153 108.754 108.800 0.180 0.000 2.418 175 G HA2 -0.215 3.746 3.960 0.002 0.000 0.217 175 G HA3 -0.215 3.746 3.960 0.002 0.000 0.217 175 G C 1.822 176.610 174.900 -0.187 0.000 1.158 175 G CA 0.836 45.937 45.100 0.001 0.000 0.771 175 G HN 0.628 nan 8.290 nan 0.000 0.545 176 A N 0.816 123.550 122.820 -0.144 0.000 1.898 176 A HA 0.026 4.347 4.320 0.002 0.000 0.216 176 A C 2.302 179.890 177.584 0.007 0.000 1.181 176 A CA 1.927 53.886 52.037 -0.131 0.000 0.620 176 A CB -0.343 18.610 19.000 -0.079 0.000 0.819 176 A HN 0.371 nan 8.150 nan 0.000 0.442 177 K N -0.679 119.760 120.400 0.064 0.000 2.097 177 K HA -0.142 4.179 4.320 0.002 0.000 0.206 177 K C 2.267 178.934 176.600 0.112 0.000 1.049 177 K CA 1.376 57.806 56.287 0.239 0.000 0.933 177 K CB -0.119 32.559 32.500 0.298 0.000 0.717 177 K HN 0.384 nan 8.250 nan 0.000 0.442 178 Q N 0.046 119.726 119.800 -0.200 0.000 2.119 178 Q HA -0.054 4.288 4.340 0.002 0.000 0.201 178 Q C 2.167 178.034 176.000 -0.222 0.000 0.972 178 Q CA 1.375 56.969 55.803 -0.349 0.000 0.847 178 Q CB -0.215 28.217 28.738 -0.510 0.000 0.903 178 Q HN 0.323 nan 8.270 nan 0.000 0.433 179 A N 0.199 122.898 122.820 -0.202 0.000 1.902 179 A HA -0.182 4.139 4.320 0.002 0.000 0.217 179 A C 1.815 179.441 177.584 0.072 0.000 1.181 179 A CA 1.353 53.233 52.037 -0.262 0.000 0.623 179 A CB -0.889 17.632 19.000 -0.798 0.000 0.818 179 A HN 0.521 nan 8.150 nan 0.000 0.443 180 W N 0.917 122.226 121.300 0.016 0.000 2.379 180 W HA -0.104 4.557 4.660 0.002 0.000 0.307 180 W C 2.339 178.823 176.519 -0.059 0.000 1.200 180 W CA 1.486 58.871 57.345 0.066 0.000 1.297 180 W CB -0.738 28.756 29.460 0.057 0.000 1.140 180 W HN 0.361 nan 8.180 nan 0.000 0.507 181 R N 0.381 120.811 120.500 -0.116 0.000 2.127 181 R HA -0.195 4.146 4.340 0.002 0.000 0.238 181 R C 1.528 177.676 176.300 -0.253 0.000 1.134 181 R CA 1.865 57.677 56.100 -0.480 0.000 0.975 181 R CB -0.537 29.140 30.300 -1.037 0.000 0.865 181 R HN 0.119 nan 8.270 nan 0.000 0.447 182 N N 0.283 118.889 118.700 -0.156 0.000 2.412 182 N HA 0.016 4.757 4.740 0.002 0.000 0.184 182 N C -0.267 175.206 175.510 -0.060 0.000 1.101 182 N CA 0.650 53.632 53.050 -0.112 0.000 0.881 182 N CB 0.358 38.781 38.487 -0.108 0.000 0.969 182 N HN 0.161 nan 8.380 nan 0.000 0.459 183 A N 2.207 125.039 122.820 0.019 0.000 2.489 183 A HA 0.206 4.528 4.320 0.002 0.000 0.289 183 A C -1.236 176.335 177.584 -0.022 0.000 1.216 183 A CA -0.882 51.166 52.037 0.019 0.000 0.883 183 A CB 0.223 19.280 19.000 0.095 0.000 1.110 183 A HN 0.018 nan 8.150 nan 0.000 0.523 184 P HA -0.123 nan 4.420 nan 0.000 0.219 184 P C 1.063 178.316 177.300 -0.078 0.000 1.146 184 P CA 1.141 64.188 63.100 -0.089 0.000 0.808 184 P CB 0.155 31.766 31.700 -0.147 0.000 0.779 185 R N -2.133 118.287 120.500 -0.134 0.000 2.317 185 R HA 0.149 4.490 4.340 0.002 0.000 0.208 185 R C 0.211 176.527 176.300 0.027 0.000 0.914 185 R CA -0.141 55.903 56.100 -0.094 0.000 1.060 185 R CB -0.416 29.626 30.300 -0.430 0.000 1.015 185 R HN 0.179 nan 8.270 nan 0.000 0.498 186 C N 0.498 119.798 119.300 -0.001 0.000 2.265 186 C HA 0.235 4.696 4.460 0.002 0.000 0.332 186 C C 1.808 176.762 174.990 -0.060 0.000 1.248 186 C CA -0.675 58.364 59.018 0.036 0.000 1.727 186 C CB 0.580 28.400 27.740 0.135 0.000 2.348 186 C HN 0.284 nan 8.230 nan 0.000 0.519 187 V N 6.023 125.859 119.914 -0.131 0.000 3.541 187 V HA 0.219 4.340 4.120 0.002 0.000 0.267 187 V C 1.756 177.875 176.094 0.041 0.000 1.213 187 V CA 1.992 64.118 62.300 -0.290 0.000 1.149 187 V CB -0.091 31.576 31.823 -0.260 0.000 0.822 187 V HN 1.076 nan 8.190 nan 0.000 0.462 188 G N -0.649 108.204 108.800 0.090 0.000 3.371 188 G HA2 0.038 3.999 3.960 0.002 0.000 0.248 188 G HA3 0.038 3.999 3.960 0.002 0.000 0.248 188 G C 1.253 176.196 174.900 0.072 0.000 1.161 188 G CA -0.316 44.851 45.100 0.113 0.000 0.796 188 G HN 0.431 nan 8.290 nan 0.000 0.539 189 R N -0.342 120.129 120.500 -0.048 0.000 2.293 189 R HA -0.010 4.332 4.340 0.002 0.000 0.219 189 R C 2.029 177.918 176.300 -0.685 0.000 1.091 189 R CA 0.237 56.019 56.100 -0.530 0.000 1.004 189 R CB -0.172 29.767 30.300 -0.601 0.000 0.865 189 R HN 0.404 nan 8.270 nan 0.000 0.469 190 I N 1.180 121.532 120.570 -0.364 0.000 2.530 190 I HA -0.254 3.918 4.170 0.002 0.000 0.257 190 I C 1.545 177.572 176.117 -0.150 0.000 1.179 190 I CA 1.600 62.835 61.300 -0.108 0.000 1.440 190 I CB 0.054 38.083 38.000 0.048 0.000 1.087 190 I HN 0.108 nan 8.210 nan 0.000 0.440 191 Q N -0.045 119.603 119.800 -0.253 0.000 2.403 191 Q HA -0.092 4.249 4.340 0.002 0.000 0.203 191 Q C 1.771 177.341 176.000 -0.717 0.000 0.932 191 Q CA 0.540 56.175 55.803 -0.280 0.000 0.945 191 Q CB -0.461 28.271 28.738 -0.009 0.000 1.045 191 Q HN 0.828 nan 8.270 nan 0.000 0.511 192 W N 0.452 121.004 121.300 -1.247 0.000 2.296 192 W HA -0.176 4.485 4.660 0.002 0.000 0.296 192 W C 1.165 177.377 176.519 -0.511 0.000 1.220 192 W CA 1.272 57.762 57.345 -1.426 0.000 1.223 192 W CB -1.289 27.556 29.460 -1.026 0.000 1.139 192 W HN 0.082 nan 8.180 nan 0.000 0.534 193 G N 1.061 109.153 108.800 -1.180 0.000 2.650 193 G HA2 -0.158 3.803 3.960 0.002 0.000 0.214 193 G HA3 -0.158 3.803 3.960 0.002 0.000 0.214 193 G C 0.749 175.421 174.900 -0.380 0.000 1.136 193 G CA 0.036 44.530 45.100 -1.010 0.000 0.789 193 G HN 0.249 nan 8.290 nan 0.000 0.536 194 K N 0.180 120.459 120.400 -0.201 0.000 2.419 194 K HA 0.537 4.858 4.320 0.002 0.000 0.244 194 K C -1.694 175.013 176.600 0.179 0.000 1.045 194 K CA -0.669 55.615 56.287 -0.004 0.000 1.004 194 K CB 0.476 32.995 32.500 0.031 0.000 1.376 194 K HN 0.066 nan 8.250 nan 0.000 0.460 195 L N 3.050 124.363 121.223 0.149 0.000 2.438 195 L HA 0.349 4.690 4.340 0.002 0.000 0.270 195 L C -1.336 175.532 176.870 -0.003 0.000 0.972 195 L CA -0.412 54.530 54.840 0.170 0.000 0.831 195 L CB 1.939 44.175 42.059 0.294 0.000 1.273 195 L HN 0.453 nan 8.230 nan 0.000 0.405 196 Q N 3.326 123.069 119.800 -0.096 0.000 2.294 196 Q HA 0.518 4.859 4.340 0.002 0.000 0.257 196 Q C -1.586 174.076 176.000 -0.563 0.000 0.955 196 Q CA -0.073 55.504 55.803 -0.378 0.000 0.936 196 Q CB 1.220 29.639 28.738 -0.533 0.000 1.188 196 Q HN 0.528 nan 8.270 nan 0.000 0.420 197 V N 6.236 125.833 119.914 -0.528 0.000 2.370 197 V HA 0.406 4.527 4.120 0.002 0.000 0.283 197 V C -0.721 175.044 176.094 -0.550 0.000 1.023 197 V CA -0.537 61.505 62.300 -0.430 0.000 0.857 197 V CB 0.453 32.146 31.823 -0.216 0.000 0.985 197 V HN 0.641 nan 8.190 nan 0.000 0.443 198 F N 2.759 122.595 119.950 -0.190 0.000 2.385 198 F HA 0.376 4.904 4.527 0.002 0.000 0.360 198 F C 0.457 176.108 175.800 -0.248 0.000 1.122 198 F CA -1.132 56.752 58.000 -0.194 0.000 1.090 198 F CB 1.055 39.950 39.000 -0.174 0.000 1.150 198 F HN 0.430 nan 8.300 nan 0.000 0.472 199 D N 3.121 123.503 120.400 -0.030 0.000 2.336 199 D HA 0.388 5.030 4.640 0.002 0.000 0.249 199 D C 0.124 176.283 176.300 -0.234 0.000 1.213 199 D CA 0.081 53.995 54.000 -0.145 0.000 0.870 199 D CB 1.173 41.924 40.800 -0.082 0.000 1.076 199 D HN 0.612 nan 8.370 nan 0.000 0.483 200 A N 4.576 127.090 122.820 -0.509 0.000 2.637 200 A HA 0.163 4.484 4.320 0.002 0.000 0.293 200 A C 1.538 178.823 177.584 -0.498 0.000 1.216 200 A CA -0.400 51.082 52.037 -0.924 0.000 0.956 200 A CB 0.042 18.003 19.000 -1.732 0.000 1.174 200 A HN 0.561 nan 8.150 nan 0.000 0.525 201 R N 0.935 121.281 120.500 -0.256 0.000 2.316 201 R HA -0.053 4.288 4.340 0.002 0.000 0.202 201 R C 0.023 176.279 176.300 -0.074 0.000 1.029 201 R CA 1.100 57.124 56.100 -0.126 0.000 1.018 201 R CB 0.035 30.320 30.300 -0.026 0.000 0.888 201 R HN 0.622 nan 8.270 nan 0.000 0.471 202 D N -0.375 120.005 120.400 -0.035 0.000 2.722 202 D HA -0.009 4.632 4.640 0.002 0.000 0.239 202 D C -0.469 175.898 176.300 0.111 0.000 1.249 202 D CA -0.344 53.685 54.000 0.048 0.000 0.830 202 D CB -0.412 40.437 40.800 0.082 0.000 1.025 202 D HN -0.027 nan 8.370 nan 0.000 0.486 203 C N 1.312 120.644 119.300 0.054 0.000 2.319 203 C HA 0.542 5.003 4.460 0.002 0.000 0.335 203 C C 1.445 176.545 174.990 0.184 0.000 1.274 203 C CA -0.089 59.022 59.018 0.155 0.000 1.806 203 C CB 0.362 28.181 27.740 0.131 0.000 2.329 203 C HN 0.462 nan 8.230 nan 0.000 0.524 204 S N 2.537 118.398 115.700 0.268 0.000 2.666 204 S HA 0.308 4.779 4.470 0.002 0.000 0.239 204 S C 0.058 174.829 174.600 0.284 0.000 1.031 204 S CA 0.181 58.573 58.200 0.319 0.000 1.015 204 S CB -0.209 63.111 63.200 0.199 0.000 0.981 204 S HN 1.202 nan 8.310 nan 0.000 0.547 205 S N -0.443 115.420 115.700 0.271 0.000 2.570 205 S HA 0.812 5.284 4.470 0.002 0.000 0.270 205 S C 0.790 175.478 174.600 0.147 0.000 1.149 205 S CA -0.340 57.963 58.200 0.171 0.000 0.837 205 S CB 1.039 64.317 63.200 0.130 0.000 1.124 205 S HN 0.448 nan 8.310 nan 0.000 0.465 206 A N 0.840 123.714 122.820 0.090 0.000 1.933 206 A HA -0.092 4.229 4.320 0.002 0.000 0.218 206 A C 2.113 179.641 177.584 -0.094 0.000 1.175 206 A CA 2.204 54.256 52.037 0.025 0.000 0.628 206 A CB -1.185 17.889 19.000 0.123 0.000 0.814 206 A HN 0.919 nan 8.150 nan 0.000 0.444 207 Q N 0.341 120.183 119.800 0.070 0.000 2.096 207 Q HA -0.197 4.144 4.340 0.002 0.000 0.204 207 Q C 1.760 177.770 176.000 0.017 0.000 0.982 207 Q CA 2.378 58.214 55.803 0.055 0.000 0.850 207 Q CB -0.401 28.455 28.738 0.197 0.000 0.901 207 Q HN 0.754 nan 8.270 nan 0.000 0.422 208 E N -0.723 119.525 120.200 0.080 0.000 2.150 208 E HA -0.130 4.221 4.350 0.002 0.000 0.193 208 E C 2.015 178.752 176.600 0.229 0.000 0.985 208 E CA 1.134 57.616 56.400 0.136 0.000 0.814 208 E CB -0.110 29.717 29.700 0.212 0.000 0.752 208 E HN 0.467 nan 8.360 nan 0.000 0.466 209 M N -0.067 119.595 119.600 0.103 0.000 2.117 209 M HA -0.151 4.330 4.480 0.002 0.000 0.262 209 M C 2.156 178.483 176.300 0.045 0.000 1.065 209 M CA 1.418 56.705 55.300 -0.022 0.000 1.114 209 M CB -0.303 32.059 32.600 -0.396 0.000 1.361 209 M HN 0.142 nan 8.290 nan 0.000 0.408 210 F N 0.931 120.673 119.950 -0.348 0.000 2.126 210 F HA -0.248 4.280 4.527 0.002 0.000 0.299 210 F C 2.261 177.966 175.800 -0.160 0.000 1.096 210 F CA 1.668 59.419 58.000 -0.416 0.000 1.255 210 F CB -0.112 38.334 39.000 -0.923 0.000 0.997 210 F HN 0.050 nan 8.300 nan 0.000 0.479 211 T N -0.482 113.955 114.554 -0.195 0.000 2.746 211 T HA -0.233 4.118 4.350 0.002 0.000 0.267 211 T C 1.522 176.079 174.700 -0.237 0.000 1.039 211 T CA 1.812 63.738 62.100 -0.289 0.000 1.142 211 T CB -0.701 68.034 68.868 -0.222 0.000 0.866 211 T HN 0.358 nan 8.240 nan 0.000 0.444 212 Y N 0.821 121.084 120.300 -0.062 0.000 2.181 212 Y HA -0.012 4.539 4.550 0.002 0.000 0.288 212 Y C 2.270 178.142 175.900 -0.047 0.000 1.146 212 Y CA 0.763 58.842 58.100 -0.035 0.000 1.164 212 Y CB -0.360 38.188 38.460 0.147 0.000 0.982 212 Y HN 0.162 nan 8.280 nan 0.000 0.515 213 I N -1.468 119.204 120.570 0.171 0.000 2.226 213 I HA -0.357 3.814 4.170 0.002 0.000 0.245 213 I C 2.242 178.315 176.117 -0.074 0.000 1.100 213 I CA 0.907 62.244 61.300 0.063 0.000 1.374 213 I CB -0.444 37.584 38.000 0.047 0.000 1.057 213 I HN 0.328 nan 8.210 nan 0.000 0.413 214 C N 0.678 119.819 119.300 -0.266 0.000 2.429 214 C HA -0.123 4.338 4.460 0.002 0.000 0.277 214 C C 2.612 177.509 174.990 -0.155 0.000 1.262 214 C CA 0.769 59.618 59.018 -0.283 0.000 1.733 214 C CB -1.353 26.099 27.740 -0.481 0.000 2.010 214 C HN 0.547 nan 8.230 nan 0.000 0.483 215 N N -0.105 118.488 118.700 -0.178 0.000 2.188 215 N HA -0.135 4.606 4.740 0.002 0.000 0.184 215 N C 1.433 176.845 175.510 -0.162 0.000 1.018 215 N CA 1.344 54.278 53.050 -0.195 0.000 0.858 215 N CB -0.743 37.559 38.487 -0.308 0.000 0.989 215 N HN 0.746 nan 8.380 nan 0.000 0.426 216 H N 0.908 119.844 119.070 -0.223 0.000 2.290 216 H HA 0.031 4.588 4.556 0.002 0.000 0.298 216 H C 2.176 177.544 175.328 0.066 0.000 1.087 216 H CA 1.684 57.680 56.048 -0.087 0.000 1.291 216 H CB -0.077 29.686 29.762 0.001 0.000 1.369 216 H HN 0.070 nan 8.280 nan 0.000 0.492 217 I N 0.692 121.419 120.570 0.262 0.000 2.163 217 I HA -0.307 3.864 4.170 0.002 0.000 0.243 217 I C 2.421 178.614 176.117 0.127 0.000 1.085 217 I CA 1.605 63.016 61.300 0.185 0.000 1.347 217 I CB -0.301 37.736 38.000 0.062 0.000 1.044 217 I HN 0.340 nan 8.210 nan 0.000 0.408 218 K N -0.051 120.391 120.400 0.070 0.000 2.032 218 K HA -0.255 4.066 4.320 0.002 0.000 0.209 218 K C 2.254 178.901 176.600 0.079 0.000 1.048 218 K CA 1.972 58.288 56.287 0.049 0.000 0.927 218 K CB -0.512 31.996 32.500 0.013 0.000 0.712 218 K HN 0.280 nan 8.250 nan 0.000 0.441 219 Y N 1.417 121.723 120.300 0.008 0.000 2.145 219 Y HA -0.240 4.311 4.550 0.002 0.000 0.286 219 Y C 2.264 178.214 175.900 0.083 0.000 1.145 219 Y CA 1.535 59.669 58.100 0.057 0.000 1.148 219 Y CB -0.334 38.197 38.460 0.118 0.000 0.981 219 Y HN 0.058 nan 8.280 nan 0.000 0.507 220 A N -0.653 122.305 122.820 0.230 0.000 1.898 220 A HA -0.158 4.163 4.320 0.002 0.000 0.216 220 A C 2.207 179.844 177.584 0.089 0.000 1.181 220 A CA 2.242 54.384 52.037 0.175 0.000 0.620 220 A CB -1.318 17.842 19.000 0.268 0.000 0.819 220 A HN 0.517 nan 8.150 nan 0.000 0.442 221 T N -0.366 114.242 114.554 0.090 0.000 2.701 221 T HA -0.128 4.223 4.350 0.002 0.000 0.263 221 T C 1.048 175.753 174.700 0.009 0.000 1.040 221 T CA 1.105 63.248 62.100 0.072 0.000 1.147 221 T CB -0.530 68.380 68.868 0.070 0.000 0.865 221 T HN 0.744 nan 8.240 nan 0.000 0.426 222 N N 0.878 119.553 118.700 -0.041 0.000 2.714 222 N HA -0.290 4.451 4.740 0.002 0.000 0.252 222 N C -0.568 174.913 175.510 -0.048 0.000 1.014 222 N CA 0.329 53.329 53.050 -0.083 0.000 0.735 222 N CB -0.560 37.833 38.487 -0.156 0.000 0.924 222 N HN 0.460 nan 8.380 nan 0.000 0.540 223 R N -2.487 117.998 120.500 -0.024 0.000 3.770 223 R HA -0.235 4.106 4.340 0.002 0.000 0.305 223 R C 1.176 177.462 176.300 -0.024 0.000 1.184 223 R CA 1.119 57.205 56.100 -0.022 0.000 0.823 223 R CB -2.153 28.130 30.300 -0.029 0.000 1.285 223 R HN 0.828 nan 8.270 nan 0.000 0.499 224 G N -0.556 108.238 108.800 -0.009 0.000 2.218 224 G HA2 -0.289 3.672 3.960 0.002 0.000 0.216 224 G HA3 -0.289 3.672 3.960 0.002 0.000 0.216 224 G C -0.093 174.799 174.900 -0.015 0.000 0.994 224 G CA 0.022 45.119 45.100 -0.006 0.000 0.637 224 G HN 0.299 nan 8.290 nan 0.000 0.505 225 N N 1.396 120.074 118.700 -0.037 0.000 3.229 225 N HA 0.406 5.148 4.740 0.002 0.000 0.275 225 N C 0.424 175.905 175.510 -0.048 0.000 1.225 225 N CA -0.316 52.693 53.050 -0.067 0.000 1.119 225 N CB -0.166 38.276 38.487 -0.075 0.000 1.392 225 N HN 0.218 nan 8.380 nan 0.000 0.520 226 L N 1.761 122.987 121.223 0.004 0.000 2.543 226 L HA 0.014 4.355 4.340 0.002 0.000 0.285 226 L C 0.997 177.981 176.870 0.190 0.000 1.236 226 L CA 1.022 55.938 54.840 0.127 0.000 0.871 226 L CB 0.085 42.313 42.059 0.283 0.000 1.121 226 L HN 0.189 nan 8.230 nan 0.000 0.501 227 R N 1.371 121.990 120.500 0.199 0.000 2.561 227 R HA 0.438 4.779 4.340 0.002 0.000 0.297 227 R C -0.611 175.866 176.300 0.294 0.000 0.969 227 R CA -0.695 55.546 56.100 0.235 0.000 0.879 227 R CB 1.751 32.049 30.300 -0.003 0.000 1.178 227 R HN 0.584 nan 8.270 nan 0.000 0.445 228 S N 1.483 117.362 115.700 0.299 0.000 2.549 228 S HA 0.447 4.918 4.470 0.002 0.000 0.283 228 S C -0.270 174.396 174.600 0.109 0.000 1.320 228 S CA -0.164 58.111 58.200 0.126 0.000 1.058 228 S CB 1.158 64.392 63.200 0.057 0.000 0.882 228 S HN 0.692 nan 8.310 nan 0.000 0.498 229 A N 2.741 125.585 122.820 0.040 0.000 2.612 229 A HA 0.835 5.156 4.320 0.002 0.000 0.293 229 A C -1.296 176.339 177.584 0.085 0.000 1.075 229 A CA -0.666 51.340 52.037 -0.051 0.000 0.680 229 A CB 1.199 20.104 19.000 -0.158 0.000 1.279 229 A HN 0.798 nan 8.150 nan 0.000 0.411 230 I N 0.273 120.886 120.570 0.072 0.000 2.752 230 I HA 0.632 4.803 4.170 0.002 0.000 0.295 230 I C -1.206 175.034 176.117 0.206 0.000 1.219 230 I CA -0.097 61.360 61.300 0.262 0.000 1.030 230 I CB 2.425 40.519 38.000 0.157 0.000 1.259 230 I HN 0.605 nan 8.210 nan 0.000 0.423 231 T N 6.215 120.914 114.554 0.242 0.000 2.792 231 T HA 0.475 4.826 4.350 0.002 0.000 0.280 231 T C -0.812 173.687 174.700 -0.335 0.000 0.990 231 T CA -0.365 61.724 62.100 -0.018 0.000 0.960 231 T CB 1.567 70.413 68.868 -0.036 0.000 0.939 231 T HN 0.262 nan 8.240 nan 0.000 0.439 232 V N 5.090 124.731 119.914 -0.454 0.000 2.347 232 V HA 0.484 4.605 4.120 0.002 0.000 0.280 232 V C -0.432 175.327 176.094 -0.558 0.000 1.021 232 V CA -0.802 61.231 62.300 -0.445 0.000 0.847 232 V CB 0.096 31.637 31.823 -0.472 0.000 0.990 232 V HN 0.714 nan 8.190 nan 0.000 0.444 233 F N 5.064 124.938 119.950 -0.127 0.000 2.362 233 F HA 0.509 5.037 4.527 0.002 0.000 0.311 233 F C -1.807 173.903 175.800 -0.150 0.000 1.161 233 F CA -2.484 55.374 58.000 -0.236 0.000 1.085 233 F CB 0.152 39.017 39.000 -0.224 0.000 1.311 233 F HN 0.293 nan 8.300 nan 0.000 0.524 234 P HA -0.035 nan 4.420 nan 0.000 0.263 234 P C -0.947 176.366 177.300 0.022 0.000 1.175 234 P CA -0.016 62.986 63.100 -0.163 0.000 0.761 234 P CB 0.170 31.554 31.700 -0.527 0.000 0.794 235 Q N 3.556 123.330 119.800 -0.044 0.000 2.492 235 Q HA 0.142 4.483 4.340 0.002 0.000 0.238 235 Q C -0.236 175.664 176.000 -0.166 0.000 1.045 235 Q CA -0.287 55.261 55.803 -0.426 0.000 0.934 235 Q CB 0.538 28.777 28.738 -0.832 0.000 1.276 235 Q HN 0.349 nan 8.270 nan 0.000 0.521 236 R N -0.039 120.335 120.500 -0.210 0.000 2.594 236 R HA 0.495 4.836 4.340 0.002 0.000 0.272 236 R C -0.673 175.572 176.300 -0.092 0.000 1.074 236 R CA 0.217 56.270 56.100 -0.079 0.000 1.105 236 R CB 0.739 30.984 30.300 -0.092 0.000 1.008 236 R HN 0.726 nan 8.270 nan 0.000 0.472 237 A N 3.314 126.119 122.820 -0.024 0.000 2.475 237 A HA 0.538 4.859 4.320 0.002 0.000 0.301 237 A C -2.510 175.069 177.584 -0.009 0.000 1.059 237 A CA -1.912 50.114 52.037 -0.018 0.000 0.710 237 A CB 1.349 20.366 19.000 0.029 0.000 1.288 237 A HN 0.428 nan 8.150 nan 0.000 0.408 238 P HA 0.272 nan 4.420 nan 0.000 0.262 238 P C 1.055 178.357 177.300 0.004 0.000 1.182 238 P CA 2.030 65.127 63.100 -0.005 0.000 0.761 238 P CB 0.535 32.234 31.700 -0.002 0.000 0.795 239 G N 1.915 110.716 108.800 0.001 0.000 2.212 239 G HA2 -0.301 3.660 3.960 0.002 0.000 0.267 239 G HA3 -0.301 3.660 3.960 0.002 0.000 0.267 239 G C 0.271 175.174 174.900 0.006 0.000 1.002 239 G CA 0.103 45.206 45.100 0.004 0.000 0.729 239 G HN 0.731 nan 8.290 nan 0.000 0.517 240 R N -0.083 120.421 120.500 0.006 0.000 2.686 240 R HA 0.572 4.914 4.340 0.002 0.000 0.286 240 R C 0.819 177.118 176.300 -0.002 0.000 0.969 240 R CA -0.103 55.999 56.100 0.004 0.000 0.898 240 R CB 1.044 31.354 30.300 0.018 0.000 1.183 240 R HN 0.352 nan 8.270 nan 0.000 0.456 241 G N 1.805 110.595 108.800 -0.018 0.000 2.614 241 G HA2 0.031 3.992 3.960 0.002 0.000 0.239 241 G HA3 0.031 3.992 3.960 0.002 0.000 0.239 241 G C -0.497 174.387 174.900 -0.026 0.000 1.240 241 G CA -0.330 44.758 45.100 -0.021 0.000 0.842 241 G HN 0.597 nan 8.290 nan 0.000 0.584 242 D N -0.465 119.938 120.400 0.005 0.000 2.312 242 D HA 0.302 4.943 4.640 0.002 0.000 0.248 242 D C -0.207 176.118 176.300 0.042 0.000 1.086 242 D CA 0.074 54.112 54.000 0.063 0.000 0.948 242 D CB 1.019 41.867 40.800 0.079 0.000 1.162 242 D HN 0.101 nan 8.370 nan 0.000 0.446 243 F N 1.298 121.278 119.950 0.051 0.000 2.427 243 F HA 0.300 4.828 4.527 0.002 0.000 0.352 243 F C 1.082 176.918 175.800 0.060 0.000 1.100 243 F CA 0.060 58.081 58.000 0.036 0.000 1.191 243 F CB 0.651 39.666 39.000 0.025 0.000 1.128 243 F HN -0.181 nan 8.300 nan 0.000 0.533 244 R N 3.617 124.248 120.500 0.219 0.000 2.740 244 R HA 0.545 4.886 4.340 0.002 0.000 0.273 244 R C -1.350 175.101 176.300 0.253 0.000 0.998 244 R CA -0.912 55.327 56.100 0.232 0.000 0.900 244 R CB 2.318 32.770 30.300 0.253 0.000 1.223 244 R HN 0.608 nan 8.270 nan 0.000 0.466 245 I N 1.492 122.202 120.570 0.233 0.000 2.355 245 I HA 0.186 4.357 4.170 0.002 0.000 0.288 245 I C 0.419 176.748 176.117 0.355 0.000 0.999 245 I CA -0.440 60.991 61.300 0.219 0.000 1.163 245 I CB 1.359 39.428 38.000 0.114 0.000 1.316 245 I HN 0.525 nan 8.210 nan 0.000 0.454 246 W N 3.379 124.720 121.300 0.069 0.000 2.436 246 W HA -0.054 4.607 4.660 0.002 0.000 0.284 246 W C 0.947 177.568 176.519 0.170 0.000 1.225 246 W CA 0.064 57.515 57.345 0.176 0.000 1.271 246 W CB -0.804 28.727 29.460 0.118 0.000 1.114 246 W HN 0.399 nan 8.180 nan 0.000 0.559 247 N N 0.046 118.907 118.700 0.267 0.000 2.479 247 N HA 0.008 4.749 4.740 0.002 0.000 0.257 247 N C 1.336 176.911 175.510 0.108 0.000 1.232 247 N CA 0.865 53.995 53.050 0.132 0.000 0.920 247 N CB 0.714 39.218 38.487 0.029 0.000 1.105 247 N HN -0.090 nan 8.380 nan 0.000 0.444 248 S N 0.552 116.306 115.700 0.090 0.000 2.436 248 S HA -0.008 4.463 4.470 0.002 0.000 0.228 248 S C 0.335 174.935 174.600 0.000 0.000 1.014 248 S CA 0.615 58.855 58.200 0.067 0.000 0.950 248 S CB 0.085 63.344 63.200 0.098 0.000 0.784 248 S HN 0.651 nan 8.310 nan 0.000 0.504 249 Q N -0.824 118.961 119.800 -0.025 0.000 2.456 249 Q HA 0.508 4.849 4.340 0.002 0.000 0.284 249 Q C 0.149 176.069 176.000 -0.133 0.000 1.061 249 Q CA -0.592 55.157 55.803 -0.091 0.000 0.799 249 Q CB 1.898 30.613 28.738 -0.039 0.000 1.445 249 Q HN 0.110 nan 8.270 nan 0.000 0.411 250 L N 0.101 121.219 121.223 -0.175 0.000 2.201 250 L HA 0.033 4.374 4.340 0.002 0.000 0.212 250 L C 0.307 177.031 176.870 -0.244 0.000 1.105 250 L CA 0.796 55.533 54.840 -0.171 0.000 0.775 250 L CB 0.207 42.165 42.059 -0.168 0.000 0.913 250 L HN 0.257 nan 8.230 nan 0.000 0.440 251 V N 1.007 120.677 119.914 -0.407 0.000 2.407 251 V HA 0.464 4.585 4.120 0.002 0.000 0.291 251 V C -0.255 175.311 176.094 -0.880 0.000 1.018 251 V CA -0.668 61.204 62.300 -0.714 0.000 0.842 251 V CB 1.642 32.822 31.823 -1.072 0.000 0.996 251 V HN 0.163 nan 8.190 nan 0.000 0.426 252 R N 2.884 123.026 120.500 -0.597 0.000 2.698 252 R HA 0.512 4.853 4.340 0.002 0.000 0.275 252 R C -1.813 174.306 176.300 -0.302 0.000 1.001 252 R CA -0.804 55.084 56.100 -0.354 0.000 0.896 252 R CB 2.570 32.789 30.300 -0.136 0.000 1.218 252 R HN 0.552 nan 8.270 nan 0.000 0.462 253 Y N 0.400 120.712 120.300 0.020 0.000 2.308 253 Y HA 0.417 4.968 4.550 0.002 0.000 0.329 253 Y C 0.952 176.823 175.900 -0.049 0.000 1.111 253 Y CA -0.631 57.482 58.100 0.021 0.000 1.179 253 Y CB 1.242 39.774 38.460 0.119 0.000 1.201 253 Y HN 0.689 nan 8.280 nan 0.000 0.483 254 A N 1.797 124.652 122.820 0.059 0.000 2.466 254 A HA 0.516 4.837 4.320 0.002 0.000 0.238 254 A C 0.618 177.978 177.584 -0.373 0.000 1.074 254 A CA 0.368 52.273 52.037 -0.220 0.000 0.774 254 A CB -0.270 18.518 19.000 -0.353 0.000 1.015 254 A HN 0.952 nan 8.150 nan 0.000 0.498 255 G N 0.372 108.920 108.800 -0.420 0.000 2.675 255 G HA2 0.543 4.504 3.960 0.002 0.000 0.297 255 G HA3 0.543 4.504 3.960 0.002 0.000 0.297 255 G C -1.095 173.625 174.900 -0.301 0.000 1.399 255 G CA -0.271 44.640 45.100 -0.316 0.000 0.981 255 G HN 0.560 nan 8.290 nan 0.000 0.519 256 Y N 1.846 122.160 120.300 0.022 0.000 2.369 256 Y HA 0.404 4.956 4.550 0.002 0.000 0.337 256 Y C 1.032 176.934 175.900 0.002 0.000 0.961 256 Y CA -1.022 57.093 58.100 0.024 0.000 1.186 256 Y CB 1.415 39.887 38.460 0.019 0.000 1.139 256 Y HN 0.399 nan 8.280 nan 0.000 0.494 257 R N 2.894 123.480 120.500 0.143 0.000 2.421 257 R HA 0.044 4.385 4.340 0.002 0.000 0.305 257 R C -0.391 175.954 176.300 0.076 0.000 1.039 257 R CA -0.159 55.990 56.100 0.080 0.000 1.003 257 R CB 0.398 30.733 30.300 0.059 0.000 0.959 257 R HN 0.666 nan 8.270 nan 0.000 0.427 258 Q N 1.545 121.377 119.800 0.054 0.000 2.260 258 Q HA -0.022 4.319 4.340 0.002 0.000 0.238 258 Q C 0.970 176.982 176.000 0.020 0.000 0.948 258 Q CA -0.219 55.604 55.803 0.034 0.000 0.895 258 Q CB 1.296 30.050 28.738 0.026 0.000 1.218 258 Q HN 0.579 nan 8.270 nan 0.000 0.470 259 Q N 1.432 121.237 119.800 0.009 0.000 2.133 259 Q HA -0.236 4.105 4.340 0.002 0.000 0.208 259 Q C 0.105 176.109 176.000 0.006 0.000 0.991 259 Q CA 2.187 57.992 55.803 0.004 0.000 0.867 259 Q CB -0.633 28.103 28.738 -0.004 0.000 0.911 259 Q HN 0.845 nan 8.270 nan 0.000 0.417 260 D N -0.590 119.814 120.400 0.006 0.000 2.344 260 D HA 0.150 4.791 4.640 0.002 0.000 0.242 260 D C 1.018 177.323 176.300 0.009 0.000 1.159 260 D CA 0.650 54.654 54.000 0.006 0.000 0.859 260 D CB -0.093 40.709 40.800 0.004 0.000 0.925 260 D HN 0.485 nan 8.370 nan 0.000 0.510 261 G N 0.935 109.743 108.800 0.013 0.000 2.363 261 G HA2 -0.378 3.583 3.960 0.002 0.000 0.238 261 G HA3 -0.378 3.583 3.960 0.002 0.000 0.238 261 G C 0.674 175.584 174.900 0.016 0.000 1.062 261 G CA 0.561 45.670 45.100 0.015 0.000 0.629 261 G HN 0.753 nan 8.290 nan 0.000 0.514 262 S N -0.590 115.118 115.700 0.014 0.000 2.634 262 S HA 0.619 5.091 4.470 0.002 0.000 0.254 262 S C 0.134 174.741 174.600 0.012 0.000 1.299 262 S CA 0.297 58.503 58.200 0.011 0.000 0.974 262 S CB 1.850 65.055 63.200 0.009 0.000 1.001 262 S HN 1.264 nan 8.310 nan 0.000 0.584 263 V N 1.005 120.918 119.914 -0.003 0.000 2.638 263 V HA 0.576 4.697 4.120 0.002 0.000 0.306 263 V C -0.299 175.779 176.094 -0.027 0.000 1.052 263 V CA -0.844 61.450 62.300 -0.010 0.000 0.885 263 V CB 1.787 33.583 31.823 -0.045 0.000 0.999 263 V HN 0.937 nan 8.190 nan 0.000 0.424 264 R N 2.953 123.467 120.500 0.022 0.000 2.229 264 R HA 0.742 5.083 4.340 0.002 0.000 0.328 264 R C 0.407 176.682 176.300 -0.042 0.000 1.009 264 R CA 1.087 57.209 56.100 0.037 0.000 0.864 264 R CB 0.769 31.166 30.300 0.161 0.000 1.085 264 R HN 1.349 nan 8.270 nan 0.000 0.453 265 G N 2.930 111.623 108.800 -0.178 0.000 2.445 265 G HA2 -0.219 3.742 3.960 0.002 0.000 0.212 265 G HA3 -0.219 3.742 3.960 0.002 0.000 0.212 265 G C -1.401 173.130 174.900 -0.615 0.000 1.217 265 G CA -0.128 44.788 45.100 -0.306 0.000 1.002 265 G HN 0.662 nan 8.290 nan 0.000 0.574 266 D N 1.512 121.671 120.400 -0.402 0.000 2.347 266 D HA 0.557 5.198 4.640 0.002 0.000 0.235 266 D C -1.006 175.179 176.300 -0.191 0.000 1.149 266 D CA -1.988 51.789 54.000 -0.371 0.000 0.850 266 D CB 1.441 42.329 40.800 0.147 0.000 1.061 266 D HN -0.011 nan 8.370 nan 0.000 0.487 267 P HA -0.092 nan 4.420 nan 0.000 0.221 267 P C 0.846 178.143 177.300 -0.005 0.000 1.145 267 P CA 0.890 63.941 63.100 -0.082 0.000 0.795 267 P CB 0.275 31.937 31.700 -0.064 0.000 0.775 268 A N -0.573 122.261 122.820 0.023 0.000 2.121 268 A HA -0.104 4.218 4.320 0.002 0.000 0.218 268 A C 1.540 179.170 177.584 0.077 0.000 1.154 268 A CA 1.251 53.335 52.037 0.079 0.000 0.679 268 A CB -0.793 18.276 19.000 0.115 0.000 0.795 268 A HN 0.156 nan 8.150 nan 0.000 0.458 269 N N -0.454 118.272 118.700 0.044 0.000 2.234 269 N HA 0.140 4.881 4.740 0.002 0.000 0.227 269 N C 1.050 176.552 175.510 -0.014 0.000 1.151 269 N CA 0.154 53.219 53.050 0.025 0.000 0.865 269 N CB 0.664 39.164 38.487 0.022 0.000 1.066 269 N HN 0.186 nan 8.380 nan 0.000 0.515 270 V N 1.085 120.995 119.914 -0.007 0.000 2.295 270 V HA -0.250 3.871 4.120 0.002 0.000 0.246 270 V C 2.475 178.568 176.094 -0.001 0.000 1.049 270 V CA 1.890 64.185 62.300 -0.008 0.000 1.024 270 V CB -0.296 31.533 31.823 0.010 0.000 0.648 270 V HN 0.379 nan 8.190 nan 0.000 0.447 271 E N -0.076 120.129 120.200 0.008 0.000 2.058 271 E HA -0.278 4.073 4.350 0.002 0.000 0.194 271 E C 2.116 178.636 176.600 -0.133 0.000 0.997 271 E CA 1.985 58.369 56.400 -0.028 0.000 0.801 271 E CB -0.244 29.486 29.700 0.049 0.000 0.746 271 E HN 0.510 nan 8.360 nan 0.000 0.450 272 I N 0.650 121.149 120.570 -0.118 0.000 2.315 272 I HA -0.195 3.976 4.170 0.002 0.000 0.248 272 I C 2.033 178.088 176.117 -0.102 0.000 1.117 272 I CA 1.556 62.757 61.300 -0.166 0.000 1.404 272 I CB -0.368 37.586 38.000 -0.076 0.000 1.071 272 I HN 0.105 nan 8.210 nan 0.000 0.419 273 T N 0.472 114.993 114.554 -0.055 0.000 2.746 273 T HA -0.189 4.162 4.350 0.002 0.000 0.267 273 T C 1.745 176.513 174.700 0.113 0.000 1.039 273 T CA 1.913 64.022 62.100 0.015 0.000 1.142 273 T CB -0.301 68.568 68.868 0.002 0.000 0.866 273 T HN 0.487 nan 8.240 nan 0.000 0.444 274 E N 0.673 120.910 120.200 0.062 0.000 2.077 274 E HA -0.038 4.313 4.350 0.002 0.000 0.193 274 E C 2.253 178.888 176.600 0.058 0.000 0.989 274 E CA 0.764 57.209 56.400 0.074 0.000 0.800 274 E CB -0.284 29.436 29.700 0.033 0.000 0.746 274 E HN 0.407 nan 8.360 nan 0.000 0.452 275 L N 0.409 121.625 121.223 -0.011 0.000 2.046 275 L HA -0.240 4.101 4.340 0.002 0.000 0.208 275 L C 2.609 179.568 176.870 0.147 0.000 1.077 275 L CA 0.790 55.654 54.840 0.040 0.000 0.747 275 L CB -0.404 41.593 42.059 -0.103 0.000 0.896 275 L HN 0.326 nan 8.230 nan 0.000 0.432 276 C N -0.038 119.303 119.300 0.068 0.000 2.432 276 C HA -0.171 4.290 4.460 0.002 0.000 0.277 276 C C 2.716 177.865 174.990 0.264 0.000 1.249 276 C CA 0.554 59.623 59.018 0.085 0.000 1.725 276 C CB -0.644 27.050 27.740 -0.077 0.000 2.028 276 C HN 0.420 nan 8.230 nan 0.000 0.477 277 I N 0.446 121.205 120.570 0.316 0.000 2.127 277 I HA -0.302 3.869 4.170 0.002 0.000 0.241 277 I C 2.788 178.974 176.117 0.116 0.000 1.075 277 I CA 1.846 63.296 61.300 0.251 0.000 1.334 277 I CB -0.816 37.297 38.000 0.188 0.000 1.040 277 I HN 0.476 nan 8.210 nan 0.000 0.405 278 Q N 0.499 120.341 119.800 0.069 0.000 2.248 278 Q HA -0.240 4.101 4.340 0.002 0.000 0.208 278 Q C 1.333 177.235 176.000 -0.163 0.000 0.984 278 Q CA 1.472 57.244 55.803 -0.051 0.000 0.875 278 Q CB -0.045 28.650 28.738 -0.073 0.000 0.910 278 Q HN 0.606 nan 8.270 nan 0.000 0.433 279 H N -1.645 117.413 119.070 -0.020 0.000 2.568 279 H HA 0.189 4.746 4.556 0.002 0.000 0.302 279 H C 0.690 175.994 175.328 -0.040 0.000 1.065 279 H CA 0.607 56.617 56.048 -0.063 0.000 1.140 279 H CB 0.717 30.397 29.762 -0.137 0.000 1.474 279 H HN 0.535 nan 8.280 nan 0.000 0.545 280 G N 0.868 109.703 108.800 0.059 0.000 2.141 280 G HA2 -0.249 3.712 3.960 0.002 0.000 0.231 280 G HA3 -0.249 3.712 3.960 0.002 0.000 0.231 280 G C -0.104 174.861 174.900 0.110 0.000 0.984 280 G CA 0.022 45.149 45.100 0.044 0.000 0.660 280 G HN 0.423 nan 8.290 nan 0.000 0.525 281 W N 2.152 123.432 121.300 -0.034 0.000 2.272 281 W HA 0.646 5.307 4.660 0.002 0.000 0.318 281 W C 0.277 176.787 176.519 -0.014 0.000 1.255 281 W CA 0.045 57.373 57.345 -0.028 0.000 1.200 281 W CB 0.860 30.314 29.460 -0.010 0.000 1.170 281 W HN 0.044 nan 8.180 nan 0.000 0.549 282 T N 9.615 123.832 114.554 -0.562 0.000 2.739 282 T HA 0.184 4.535 4.350 0.002 0.000 0.298 282 T C -2.038 171.912 174.700 -1.251 0.000 0.929 282 T CA -0.885 60.846 62.100 -0.615 0.000 1.014 282 T CB 0.317 68.969 68.868 -0.361 0.000 0.914 282 T HN 0.234 nan 8.240 nan 0.000 0.509 283 P HA 0.253 nan 4.420 nan 0.000 0.272 283 P C 0.436 177.295 177.300 -0.735 0.000 1.230 283 P CA -0.234 62.094 63.100 -1.286 0.000 0.788 283 P CB 0.840 32.211 31.700 -0.548 0.000 0.949 284 G N 0.835 109.379 108.800 -0.427 0.000 2.641 284 G HA2 0.304 4.266 3.960 0.002 0.000 0.239 284 G HA3 0.304 4.266 3.960 0.002 0.000 0.239 284 G C 0.291 174.951 174.900 -0.401 0.000 1.402 284 G CA -0.523 44.467 45.100 -0.183 0.000 1.046 284 G HN 0.720 nan 8.290 nan 0.000 0.565 285 N N -0.799 117.791 118.700 -0.183 0.000 2.286 285 N HA 0.168 4.909 4.740 0.002 0.000 0.245 285 N C 0.376 175.906 175.510 0.034 0.000 1.363 285 N CA 0.096 52.993 53.050 -0.254 0.000 0.822 285 N CB 0.455 38.808 38.487 -0.225 0.000 1.345 285 N HN 0.663 nan 8.380 nan 0.000 0.494 286 G N 0.372 109.291 108.800 0.198 0.000 2.557 286 G HA2 0.375 4.336 3.960 0.002 0.000 0.302 286 G HA3 0.375 4.336 3.960 0.002 0.000 0.302 286 G C 0.447 175.442 174.900 0.159 0.000 1.311 286 G CA -0.592 44.610 45.100 0.171 0.000 1.030 286 G HN 0.106 nan 8.290 nan 0.000 0.509 287 R N -1.442 119.061 120.500 0.005 0.000 2.265 287 R HA 0.175 4.517 4.340 0.002 0.000 0.194 287 R C -0.165 175.694 176.300 -0.736 0.000 0.931 287 R CA 0.434 56.356 56.100 -0.296 0.000 1.032 287 R CB 0.189 30.256 30.300 -0.388 0.000 0.980 287 R HN 0.400 nan 8.270 nan 0.000 0.497 288 F N 0.678 120.569 119.950 -0.098 0.000 2.576 288 F HA 0.244 4.772 4.527 0.002 0.000 0.365 288 F C -0.750 175.011 175.800 -0.066 0.000 1.506 288 F CA -1.018 56.662 58.000 -0.533 0.000 1.113 288 F CB 0.745 39.241 39.000 -0.840 0.000 1.293 288 F HN -0.297 nan 8.300 nan 0.000 0.540 289 D N 1.807 122.368 120.400 0.269 0.000 2.339 289 D HA 0.171 4.812 4.640 0.002 0.000 0.241 289 D C 0.267 176.812 176.300 0.407 0.000 1.183 289 D CA 0.157 54.381 54.000 0.373 0.000 0.859 289 D CB 2.083 43.154 40.800 0.452 0.000 1.067 289 D HN -0.057 nan 8.370 nan 0.000 0.484 290 V N 3.870 123.996 119.914 0.354 0.000 2.540 290 V HA -0.049 4.072 4.120 0.002 0.000 0.297 290 V C 1.083 177.177 176.094 -0.000 0.000 1.024 290 V CA -0.062 62.322 62.300 0.140 0.000 1.105 290 V CB 0.140 32.003 31.823 0.067 0.000 0.938 290 V HN 0.346 nan 8.190 nan 0.000 0.482 291 L N 8.149 129.269 121.223 -0.171 0.000 2.453 291 L HA 0.377 4.718 4.340 0.002 0.000 0.261 291 L C -1.675 174.937 176.870 -0.430 0.000 1.179 291 L CA -1.353 53.227 54.840 -0.433 0.000 0.813 291 L CB 1.023 42.854 42.059 -0.381 0.000 1.110 291 L HN 0.500 nan 8.230 nan 0.000 0.466 292 P HA 0.289 nan 4.420 nan 0.000 0.280 292 P C -1.222 175.903 177.300 -0.292 0.000 1.272 292 P CA -0.589 62.254 63.100 -0.428 0.000 0.819 292 P CB 1.191 32.527 31.700 -0.607 0.000 1.122 293 L N 0.764 121.903 121.223 -0.140 0.000 2.334 293 L HA 0.355 4.696 4.340 0.002 0.000 0.277 293 L C 0.194 177.018 176.870 -0.077 0.000 1.075 293 L CA -1.001 53.799 54.840 -0.067 0.000 0.804 293 L CB 0.669 42.752 42.059 0.040 0.000 1.174 293 L HN 0.196 nan 8.230 nan 0.000 0.438 294 L N 4.490 125.652 121.223 -0.102 0.000 2.301 294 L HA 0.479 4.820 4.340 0.002 0.000 0.278 294 L C -0.482 176.272 176.870 -0.194 0.000 1.022 294 L CA -0.021 54.669 54.840 -0.250 0.000 0.854 294 L CB 0.883 42.726 42.059 -0.360 0.000 1.226 294 L HN 0.383 nan 8.230 nan 0.000 0.429 295 L N 3.601 124.758 121.223 -0.111 0.000 2.317 295 L HA 0.576 4.917 4.340 0.002 0.000 0.281 295 L C -0.121 176.677 176.870 -0.120 0.000 1.024 295 L CA -0.498 54.301 54.840 -0.068 0.000 0.810 295 L CB 1.784 43.803 42.059 -0.066 0.000 1.240 295 L HN 0.523 nan 8.230 nan 0.000 0.427 296 Q N 2.509 122.274 119.800 -0.058 0.000 2.325 296 Q HA 0.683 5.024 4.340 0.002 0.000 0.270 296 Q C -1.069 174.881 176.000 -0.084 0.000 1.020 296 Q CA -0.580 55.189 55.803 -0.056 0.000 0.785 296 Q CB 2.141 30.936 28.738 0.096 0.000 1.259 296 Q HN 0.789 nan 8.270 nan 0.000 0.452 297 A N 4.938 127.657 122.820 -0.169 0.000 2.286 297 A HA 0.631 4.953 4.320 0.002 0.000 0.286 297 A C -2.401 174.925 177.584 -0.430 0.000 1.097 297 A CA -1.627 50.158 52.037 -0.420 0.000 0.821 297 A CB 0.083 18.937 19.000 -0.244 0.000 1.076 297 A HN 0.647 nan 8.150 nan 0.000 0.490 298 P HA -0.010 nan 4.420 nan 0.000 0.259 298 P C -0.562 176.635 177.300 -0.171 0.000 1.163 298 P CA 0.867 63.746 63.100 -0.368 0.000 0.760 298 P CB 0.098 31.572 31.700 -0.376 0.000 0.762 299 D N -0.110 120.238 120.400 -0.086 0.000 2.882 299 D HA -0.187 4.454 4.640 0.002 0.000 0.229 299 D C 0.064 176.350 176.300 -0.024 0.000 1.167 299 D CA 1.310 55.291 54.000 -0.032 0.000 0.759 299 D CB -0.437 40.347 40.800 -0.028 0.000 1.088 299 D HN 0.452 nan 8.370 nan 0.000 0.425 300 E N -0.641 119.537 120.200 -0.037 0.000 2.299 300 E HA 0.687 5.038 4.350 0.002 0.000 0.265 300 E C 0.084 176.675 176.600 -0.015 0.000 0.911 300 E CA -0.762 55.619 56.400 -0.030 0.000 0.789 300 E CB 1.584 31.250 29.700 -0.057 0.000 1.246 300 E HN 0.128 nan 8.360 nan 0.000 0.427 301 A N 2.741 125.550 122.820 -0.017 0.000 2.425 301 A HA 0.391 4.712 4.320 0.002 0.000 0.242 301 A C -1.996 175.489 177.584 -0.165 0.000 1.077 301 A CA -0.863 51.156 52.037 -0.030 0.000 0.781 301 A CB -0.506 18.501 19.000 0.012 0.000 1.020 301 A HN 0.300 nan 8.150 nan 0.000 0.494 302 P HA 0.218 nan 4.420 nan 0.000 0.272 302 P C -0.653 176.374 177.300 -0.455 0.000 1.230 302 P CA 0.058 62.781 63.100 -0.629 0.000 0.788 302 P CB 0.737 31.539 31.700 -1.497 0.000 0.949 303 E N 0.246 120.258 120.200 -0.314 0.000 2.227 303 E HA 0.453 4.804 4.350 0.002 0.000 0.268 303 E C -0.929 175.469 176.600 -0.337 0.000 0.907 303 E CA -1.037 55.201 56.400 -0.270 0.000 0.786 303 E CB 1.533 31.162 29.700 -0.118 0.000 1.191 303 E HN 0.241 nan 8.360 nan 0.000 0.411 304 L N 3.062 123.973 121.223 -0.520 0.000 2.289 304 L HA 0.466 4.807 4.340 0.002 0.000 0.285 304 L C -1.612 174.745 176.870 -0.854 0.000 1.049 304 L CA 0.067 54.621 54.840 -0.477 0.000 0.804 304 L CB 0.204 42.084 42.059 -0.297 0.000 1.195 304 L HN 0.408 nan 8.230 nan 0.000 0.428 305 F N 4.065 123.774 119.950 -0.402 0.000 2.557 305 F HA 0.473 5.002 4.527 0.002 0.000 0.316 305 F C -0.254 175.281 175.800 -0.441 0.000 1.141 305 F CA -0.885 56.725 58.000 -0.649 0.000 0.922 305 F CB 1.843 40.038 39.000 -1.341 0.000 1.194 305 F HN 0.013 nan 8.300 nan 0.000 0.443 306 V N 4.741 124.564 119.914 -0.153 0.000 2.432 306 V HA 0.282 4.404 4.120 0.002 0.000 0.275 306 V C 0.213 176.412 176.094 0.176 0.000 1.043 306 V CA -0.686 61.618 62.300 0.007 0.000 0.925 306 V CB 1.363 33.225 31.823 0.065 0.000 0.985 306 V HN 0.546 nan 8.190 nan 0.000 0.466 307 L N 7.348 128.686 121.223 0.191 0.000 2.416 307 L HA 0.281 4.622 4.340 0.002 0.000 0.272 307 L C -2.101 174.875 176.870 0.178 0.000 1.161 307 L CA -1.488 53.503 54.840 0.252 0.000 0.845 307 L CB 0.671 42.807 42.059 0.130 0.000 1.119 307 L HN 0.445 nan 8.230 nan 0.000 0.464 308 P HA 0.072 nan 4.420 nan 0.000 0.265 308 P C -2.025 175.323 177.300 0.079 0.000 1.222 308 P CA -0.939 62.229 63.100 0.114 0.000 0.767 308 P CB 0.459 32.209 31.700 0.084 0.000 0.801 309 P HA -0.259 nan 4.420 nan 0.000 0.218 309 P C 1.388 178.719 177.300 0.050 0.000 1.152 309 P CA 1.444 64.585 63.100 0.068 0.000 0.857 309 P CB -0.159 31.584 31.700 0.073 0.000 0.787 310 E N -0.636 119.590 120.200 0.043 0.000 2.409 310 E HA -0.137 4.214 4.350 0.002 0.000 0.198 310 E C 1.461 178.075 176.600 0.024 0.000 1.024 310 E CA 1.016 57.434 56.400 0.030 0.000 0.861 310 E CB -0.951 28.763 29.700 0.024 0.000 0.788 310 E HN 0.238 nan 8.360 nan 0.000 0.521 311 L N 0.736 121.975 121.223 0.025 0.000 2.446 311 L HA 0.077 4.418 4.340 0.002 0.000 0.219 311 L C 0.682 177.565 176.870 0.022 0.000 1.116 311 L CA 0.437 55.286 54.840 0.017 0.000 0.844 311 L CB 0.465 42.526 42.059 0.003 0.000 0.970 311 L HN -0.115 nan 8.230 nan 0.000 0.457 312 V N 1.612 121.542 119.914 0.026 0.000 2.284 312 V HA 0.188 4.309 4.120 0.002 0.000 0.260 312 V C 0.016 176.137 176.094 0.045 0.000 1.084 312 V CA -0.809 61.506 62.300 0.025 0.000 0.894 312 V CB 0.853 32.681 31.823 0.009 0.000 1.119 312 V HN -0.008 nan 8.190 nan 0.000 0.484 313 L N 5.474 126.728 121.223 0.053 0.000 2.410 313 L HA 0.399 4.740 4.340 0.002 0.000 0.273 313 L C 0.222 177.129 176.870 0.062 0.000 1.152 313 L CA 0.830 55.695 54.840 0.042 0.000 0.855 313 L CB 0.322 42.401 42.059 0.033 0.000 1.129 313 L HN 0.651 nan 8.230 nan 0.000 0.463 314 E N 3.270 123.483 120.200 0.021 0.000 2.336 314 E HA 0.591 4.942 4.350 0.002 0.000 0.267 314 E C -1.487 175.054 176.600 -0.098 0.000 0.906 314 E CA -1.024 55.387 56.400 0.018 0.000 0.781 314 E CB 2.460 32.200 29.700 0.066 0.000 1.261 314 E HN 0.354 nan 8.360 nan 0.000 0.436 315 V N 3.131 122.951 119.914 -0.156 0.000 2.376 315 V HA 0.304 4.425 4.120 0.002 0.000 0.287 315 V C -2.275 173.741 176.094 -0.129 0.000 1.015 315 V CA -1.823 60.316 62.300 -0.268 0.000 0.834 315 V CB 1.312 32.690 31.823 -0.741 0.000 1.001 315 V HN 0.541 nan 8.190 nan 0.000 0.428 316 P HA 0.258 nan 4.420 nan 0.000 0.276 316 P C -0.828 176.471 177.300 -0.000 0.000 1.230 316 P CA -0.126 62.937 63.100 -0.063 0.000 0.776 316 P CB 1.208 32.880 31.700 -0.047 0.000 0.888 317 L N 3.413 124.673 121.223 0.060 0.000 2.275 317 L HA 0.432 4.773 4.340 0.002 0.000 0.288 317 L C 1.139 178.180 176.870 0.285 0.000 1.046 317 L CA -0.272 54.678 54.840 0.182 0.000 0.805 317 L CB 0.662 42.897 42.059 0.292 0.000 1.193 317 L HN 0.506 nan 8.230 nan 0.000 0.426 318 E N 2.025 122.364 120.200 0.232 0.000 2.433 318 E HA 0.426 4.777 4.350 0.002 0.000 0.273 318 E C -1.382 175.271 176.600 0.088 0.000 0.950 318 E CA -0.946 55.609 56.400 0.259 0.000 0.796 318 E CB 2.424 32.232 29.700 0.180 0.000 1.330 318 E HN 0.479 nan 8.360 nan 0.000 0.455 319 H N 1.272 120.246 119.070 -0.160 0.000 2.492 319 H HA 0.235 4.792 4.556 0.002 0.000 0.345 319 H C -1.801 173.250 175.328 -0.462 0.000 1.136 319 H CA -2.281 53.509 56.048 -0.431 0.000 1.202 319 H CB 2.082 31.468 29.762 -0.626 0.000 1.524 319 H HN 0.403 nan 8.280 nan 0.000 0.506 320 P HA -0.124 nan 4.420 nan 0.000 0.219 320 P C 0.877 177.991 177.300 -0.311 0.000 1.146 320 P CA 1.724 64.297 63.100 -0.879 0.000 0.808 320 P CB 0.414 31.549 31.700 -0.941 0.000 0.779 321 T N -5.061 109.487 114.554 -0.009 0.000 2.966 321 T HA 0.217 4.568 4.350 0.002 0.000 0.254 321 T C 0.729 175.395 174.700 -0.056 0.000 0.961 321 T CA -0.238 61.867 62.100 0.007 0.000 0.915 321 T CB -0.506 68.373 68.868 0.018 0.000 1.186 321 T HN -0.057 nan 8.240 nan 0.000 0.505 322 L N 2.771 123.900 121.223 -0.156 0.000 2.328 322 L HA 0.423 4.764 4.340 0.002 0.000 0.280 322 L C 1.223 177.717 176.870 -0.626 0.000 1.111 322 L CA -0.434 53.991 54.840 -0.692 0.000 0.909 322 L CB 0.630 41.839 42.059 -1.418 0.000 1.277 322 L HN 0.223 nan 8.230 nan 0.000 0.433 323 E N 3.199 123.202 120.200 -0.327 0.000 2.171 323 E HA -0.222 4.129 4.350 0.002 0.000 0.197 323 E C 1.516 178.089 176.600 -0.046 0.000 0.997 323 E CA 1.668 57.996 56.400 -0.118 0.000 0.810 323 E CB 0.004 29.706 29.700 0.002 0.000 0.738 323 E HN 0.817 nan 8.360 nan 0.000 0.467 324 W N -0.101 121.249 121.300 0.082 0.000 2.699 324 W HA 0.002 4.663 4.660 0.002 0.000 0.249 324 W C 1.424 177.989 176.519 0.076 0.000 1.280 324 W CA -0.277 57.104 57.345 0.061 0.000 1.345 324 W CB -0.767 28.709 29.460 0.026 0.000 1.128 324 W HN -0.054 nan 8.180 nan 0.000 0.642 325 F N 3.005 122.817 119.950 -0.231 0.000 2.095 325 F HA -0.131 4.397 4.527 0.002 0.000 0.298 325 F C 2.730 178.583 175.800 0.089 0.000 1.104 325 F CA 3.029 60.986 58.000 -0.072 0.000 1.232 325 F CB -0.612 38.203 39.000 -0.308 0.000 0.987 325 F HN -0.080 nan 8.300 nan 0.000 0.475 326 A N 0.197 123.157 122.820 0.234 0.000 1.978 326 A HA -0.164 4.157 4.320 0.002 0.000 0.220 326 A C 2.309 179.946 177.584 0.088 0.000 1.170 326 A CA 1.676 53.810 52.037 0.162 0.000 0.636 326 A CB -1.532 17.545 19.000 0.128 0.000 0.810 326 A HN 0.468 nan 8.150 nan 0.000 0.448 327 A N -0.456 122.429 122.820 0.107 0.000 2.125 327 A HA 0.022 4.343 4.320 0.002 0.000 0.219 327 A C 1.928 179.539 177.584 0.046 0.000 1.156 327 A CA 1.227 53.316 52.037 0.087 0.000 0.671 327 A CB -0.571 18.503 19.000 0.124 0.000 0.794 327 A HN 0.514 nan 8.150 nan 0.000 0.459 328 L N -1.173 120.045 121.223 -0.009 0.000 2.465 328 L HA 0.038 4.379 4.340 0.002 0.000 0.224 328 L C 1.786 178.655 176.870 -0.000 0.000 1.145 328 L CA 0.550 55.357 54.840 -0.055 0.000 0.834 328 L CB -0.608 41.306 42.059 -0.243 0.000 0.944 328 L HN 0.573 nan 8.230 nan 0.000 0.451 329 G N 1.004 109.808 108.800 0.006 0.000 2.249 329 G HA2 -0.290 3.672 3.960 0.002 0.000 0.273 329 G HA3 -0.290 3.672 3.960 0.002 0.000 0.273 329 G C 0.155 175.033 174.900 -0.038 0.000 1.036 329 G CA 0.061 45.171 45.100 0.017 0.000 0.824 329 G HN 0.261 nan 8.290 nan 0.000 0.504 330 L N -0.521 120.656 121.223 -0.076 0.000 2.399 330 L HA 0.827 5.168 4.340 0.002 0.000 0.266 330 L C 1.077 177.735 176.870 -0.352 0.000 1.114 330 L CA -0.687 54.030 54.840 -0.206 0.000 0.804 330 L CB 1.025 43.082 42.059 -0.004 0.000 1.146 330 L HN 0.582 nan 8.230 nan 0.000 0.451 331 R N 1.008 121.104 120.500 -0.673 0.000 2.712 331 R HA 0.468 4.809 4.340 0.002 0.000 0.272 331 R C -2.201 174.002 176.300 -0.162 0.000 1.032 331 R CA -1.025 54.843 56.100 -0.388 0.000 0.874 331 R CB 1.596 31.611 30.300 -0.474 0.000 1.256 331 R HN 0.648 nan 8.270 nan 0.000 0.468 332 W N 1.841 123.098 121.300 -0.072 0.000 3.167 332 W HA 0.362 5.023 4.660 0.002 0.000 0.324 332 W C -1.195 175.422 176.519 0.164 0.000 1.230 332 W CA -1.005 56.398 57.345 0.096 0.000 1.184 332 W CB 1.987 31.424 29.460 -0.039 0.000 1.414 332 W HN 0.697 nan 8.180 nan 0.000 0.551 333 Y N 1.174 121.373 120.300 -0.168 0.000 2.300 333 Y HA 0.540 5.091 4.550 0.002 0.000 0.328 333 Y C 0.835 176.973 175.900 0.397 0.000 1.270 333 Y CA 0.103 58.218 58.100 0.026 0.000 1.352 333 Y CB 0.174 38.518 38.460 -0.192 0.000 1.286 333 Y HN 0.356 nan 8.280 nan 0.000 0.536 334 A N 2.109 125.212 122.820 0.472 0.000 1.970 334 A HA 0.039 4.360 4.320 0.002 0.000 0.216 334 A C 0.573 178.520 177.584 0.605 0.000 1.170 334 A CA 0.493 52.854 52.037 0.540 0.000 0.645 334 A CB -0.353 18.801 19.000 0.256 0.000 0.816 334 A HN 0.668 nan 8.150 nan 0.000 0.447 335 L N 1.990 123.521 121.223 0.513 0.000 2.255 335 L HA 0.410 4.751 4.340 0.002 0.000 0.289 335 L C -2.545 174.496 176.870 0.285 0.000 1.046 335 L CA -2.284 52.756 54.840 0.333 0.000 0.816 335 L CB 1.485 43.666 42.059 0.204 0.000 1.197 335 L HN -0.005 nan 8.230 nan 0.000 0.427 336 P HA 0.339 nan 4.420 nan 0.000 0.292 336 P C -1.441 175.783 177.300 -0.126 0.000 1.326 336 P CA -0.401 62.579 63.100 -0.200 0.000 0.787 336 P CB 1.453 32.601 31.700 -0.920 0.000 0.903 337 A N 4.554 127.302 122.820 -0.120 0.000 2.646 337 A HA 0.387 4.709 4.320 0.002 0.000 0.312 337 A C -0.154 177.208 177.584 -0.370 0.000 1.245 337 A CA -0.642 51.250 52.037 -0.241 0.000 0.755 337 A CB 0.518 19.403 19.000 -0.193 0.000 1.132 337 A HN 0.295 nan 8.150 nan 0.000 0.458 338 V N 2.579 122.102 119.914 -0.653 0.000 2.540 338 V HA 0.154 4.275 4.120 0.002 0.000 0.297 338 V C 1.299 177.016 176.094 -0.629 0.000 1.024 338 V CA 1.394 63.269 62.300 -0.709 0.000 1.105 338 V CB 0.781 31.901 31.823 -1.170 0.000 0.938 338 V HN 1.069 nan 8.190 nan 0.000 0.482 339 S N 1.618 117.145 115.700 -0.289 0.000 2.733 339 S HA 0.055 4.526 4.470 0.002 0.000 0.247 339 S C 0.803 175.394 174.600 -0.016 0.000 1.043 339 S CA 0.075 58.191 58.200 -0.141 0.000 1.066 339 S CB -0.362 62.789 63.200 -0.082 0.000 1.045 339 S HN 0.917 nan 8.310 nan 0.000 0.586 340 N N 0.417 119.114 118.700 -0.005 0.000 2.203 340 N HA 0.301 5.042 4.740 0.002 0.000 0.207 340 N C 0.129 175.701 175.510 0.102 0.000 1.130 340 N CA -0.479 52.607 53.050 0.060 0.000 0.861 340 N CB 0.114 38.637 38.487 0.059 0.000 1.005 340 N HN 0.266 nan 8.380 nan 0.000 0.507 341 M N 1.384 121.059 119.600 0.125 0.000 2.342 341 M HA 0.307 4.788 4.480 0.002 0.000 0.332 341 M C -0.561 175.889 176.300 0.251 0.000 1.166 341 M CA -0.792 54.633 55.300 0.208 0.000 1.086 341 M CB 2.385 35.140 32.600 0.259 0.000 1.541 341 M HN 0.130 nan 8.290 nan 0.000 0.462 342 L N 3.037 124.392 121.223 0.219 0.000 2.289 342 L HA 0.493 4.834 4.340 0.002 0.000 0.285 342 L C -1.276 175.713 176.870 0.198 0.000 1.049 342 L CA -0.878 54.075 54.840 0.189 0.000 0.804 342 L CB 1.059 43.178 42.059 0.100 0.000 1.195 342 L HN 0.574 nan 8.230 nan 0.000 0.428 343 L N 5.383 126.715 121.223 0.181 0.000 2.272 343 L HA 0.444 4.785 4.340 0.002 0.000 0.289 343 L C -0.492 176.391 176.870 0.022 0.000 1.032 343 L CA 0.225 55.045 54.840 -0.033 0.000 0.810 343 L CB 1.135 43.155 42.059 -0.064 0.000 1.205 343 L HN 0.619 nan 8.230 nan 0.000 0.422 344 E N 6.686 126.819 120.200 -0.112 0.000 2.145 344 E HA 0.409 4.760 4.350 0.002 0.000 0.270 344 E C -1.596 174.921 176.600 -0.138 0.000 0.906 344 E CA -0.418 55.934 56.400 -0.080 0.000 0.761 344 E CB 1.072 30.722 29.700 -0.084 0.000 1.116 344 E HN 0.727 nan 8.360 nan 0.000 0.408 345 I N 2.433 122.928 120.570 -0.125 0.000 2.499 345 I HA 0.279 4.450 4.170 0.002 0.000 0.288 345 I C 0.865 176.763 176.117 -0.365 0.000 1.048 345 I CA -0.717 60.382 61.300 -0.335 0.000 1.062 345 I CB 2.088 39.824 38.000 -0.440 0.000 1.238 345 I HN 0.774 nan 8.210 nan 0.000 0.426 346 G N 4.103 112.704 108.800 -0.332 0.000 2.321 346 G HA2 -0.139 3.822 3.960 0.002 0.000 0.287 346 G HA3 -0.139 3.822 3.960 0.002 0.000 0.287 346 G C 1.040 176.009 174.900 0.115 0.000 1.018 346 G CA 0.850 45.957 45.100 0.012 0.000 0.855 346 G HN 1.613 nan 8.290 nan 0.000 0.507 347 G N -2.048 106.760 108.800 0.013 0.000 2.217 347 G HA2 -0.240 3.721 3.960 0.002 0.000 0.246 347 G HA3 -0.240 3.721 3.960 0.002 0.000 0.246 347 G C 0.506 175.352 174.900 -0.090 0.000 0.990 347 G CA 0.476 45.582 45.100 0.010 0.000 0.627 347 G HN 1.260 nan 8.290 nan 0.000 0.522 348 L N 0.745 121.854 121.223 -0.190 0.000 2.375 348 L HA 0.598 4.939 4.340 0.002 0.000 0.271 348 L C 0.325 176.954 176.870 -0.402 0.000 1.107 348 L CA -0.376 54.230 54.840 -0.390 0.000 0.806 348 L CB 1.082 42.804 42.059 -0.562 0.000 1.146 348 L HN 0.183 nan 8.230 nan 0.000 0.447 349 E N 2.341 122.224 120.200 -0.529 0.000 2.191 349 E HA 0.371 4.722 4.350 0.002 0.000 0.263 349 E C -1.532 174.738 176.600 -0.550 0.000 0.881 349 E CA -0.425 55.746 56.400 -0.382 0.000 0.757 349 E CB 1.756 31.339 29.700 -0.195 0.000 1.147 349 E HN 0.262 nan 8.360 nan 0.000 0.414 350 F N 1.954 121.872 119.950 -0.054 0.000 2.293 350 F HA 0.104 4.633 4.527 0.002 0.000 0.370 350 F C 1.495 177.329 175.800 0.057 0.000 1.090 350 F CA -0.522 57.474 58.000 -0.007 0.000 1.133 350 F CB 1.166 40.144 39.000 -0.038 0.000 1.360 350 F HN 0.423 nan 8.300 nan 0.000 0.489 351 S N 1.319 117.121 115.700 0.171 0.000 2.515 351 S HA 0.235 4.706 4.470 0.002 0.000 0.231 351 S C 0.771 175.502 174.600 0.218 0.000 0.987 351 S CA 0.332 58.631 58.200 0.164 0.000 0.936 351 S CB 0.024 63.298 63.200 0.123 0.000 0.766 351 S HN 0.506 nan 8.310 nan 0.000 0.528 352 A N 0.457 123.453 122.820 0.293 0.000 2.457 352 A HA 0.826 5.147 4.320 0.002 0.000 0.283 352 A C -0.239 177.593 177.584 0.414 0.000 1.166 352 A CA -0.181 52.060 52.037 0.340 0.000 0.740 352 A CB 0.991 20.189 19.000 0.330 0.000 1.181 352 A HN 1.003 nan 8.150 nan 0.000 0.446 353 A N 4.132 127.140 122.820 0.313 0.000 3.399 353 A HA 0.629 4.950 4.320 0.002 0.000 0.262 353 A C -3.016 174.701 177.584 0.221 0.000 1.145 353 A CA -0.910 51.263 52.037 0.227 0.000 0.916 353 A CB 0.384 19.520 19.000 0.225 0.000 1.360 353 A HN 0.515 nan 8.150 nan 0.000 0.628 354 P HA 0.396 nan 4.420 nan 0.000 0.268 354 P C -0.695 176.605 177.300 -0.000 0.000 1.204 354 P CA 0.483 63.542 63.100 -0.068 0.000 0.768 354 P CB 0.286 31.902 31.700 -0.139 0.000 0.842 355 F N -0.185 119.703 119.950 -0.104 0.000 2.620 355 F HA 0.812 5.340 4.527 0.002 0.000 0.320 355 F C -0.708 175.024 175.800 -0.112 0.000 1.069 355 F CA -1.277 56.674 58.000 -0.083 0.000 0.953 355 F CB 1.595 40.432 39.000 -0.273 0.000 1.322 355 F HN 0.438 nan 8.300 nan 0.000 0.479 356 S N -0.267 115.569 115.700 0.227 0.000 2.537 356 S HA 0.844 5.315 4.470 0.002 0.000 0.271 356 S C -0.799 173.795 174.600 -0.010 0.000 1.148 356 S CA -0.171 58.085 58.200 0.095 0.000 0.868 356 S CB 1.299 64.610 63.200 0.185 0.000 1.115 356 S HN 1.497 nan 8.310 nan 0.000 0.461 357 G N 0.402 109.141 108.800 -0.103 0.000 2.890 357 G HA2 0.745 4.706 3.960 0.002 0.000 0.199 357 G HA3 0.745 4.706 3.960 0.002 0.000 0.199 357 G C -1.165 173.763 174.900 0.047 0.000 1.729 357 G CA -0.097 44.865 45.100 -0.230 0.000 0.767 357 G HN 1.250 nan 8.290 nan 0.000 0.804 358 W N -1.748 119.564 121.300 0.020 0.000 3.074 358 W HA 0.781 5.442 4.660 0.002 0.000 0.332 358 W C -1.846 174.678 176.519 0.008 0.000 1.253 358 W CA -2.102 55.266 57.345 0.039 0.000 1.180 358 W CB 0.364 29.889 29.460 0.108 0.000 1.445 358 W HN 0.348 nan 8.180 nan 0.000 0.573 359 Y N 2.626 123.116 120.300 0.317 0.000 2.326 359 Y HA 0.343 4.894 4.550 0.002 0.000 0.333 359 Y C 0.848 176.815 175.900 0.111 0.000 1.240 359 Y CA -0.667 57.504 58.100 0.118 0.000 1.365 359 Y CB 1.197 39.632 38.460 -0.042 0.000 1.289 359 Y HN 0.464 nan 8.280 nan 0.000 0.548 360 M N 2.053 121.809 119.600 0.259 0.000 2.238 360 M HA 0.206 4.687 4.480 0.002 0.000 0.350 360 M C 1.020 177.326 176.300 0.009 0.000 1.138 360 M CA -0.267 55.113 55.300 0.134 0.000 1.040 360 M CB 1.132 33.786 32.600 0.090 0.000 1.639 360 M HN 0.829 nan 8.290 nan 0.000 0.451 361 S N 1.321 116.984 115.700 -0.060 0.000 2.407 361 S HA -0.202 4.269 4.470 0.002 0.000 0.235 361 S C 1.482 175.952 174.600 -0.218 0.000 1.036 361 S CA 2.173 60.260 58.200 -0.189 0.000 1.013 361 S CB -1.392 61.733 63.200 -0.125 0.000 0.820 361 S HN 0.930 nan 8.310 nan 0.000 0.476 362 T N 0.128 114.584 114.554 -0.163 0.000 2.962 362 T HA -0.015 4.336 4.350 0.002 0.000 0.270 362 T C 1.548 176.094 174.700 -0.257 0.000 1.088 362 T CA 1.157 63.113 62.100 -0.240 0.000 1.127 362 T CB -0.573 68.113 68.868 -0.303 0.000 0.883 362 T HN 0.612 nan 8.240 nan 0.000 0.493 363 E N 0.959 121.025 120.200 -0.224 0.000 2.085 363 E HA -0.054 4.297 4.350 0.002 0.000 0.194 363 E C 2.045 178.370 176.600 -0.459 0.000 0.994 363 E CA 1.382 57.644 56.400 -0.229 0.000 0.801 363 E CB -0.295 29.398 29.700 -0.011 0.000 0.743 363 E HN 0.597 nan 8.360 nan 0.000 0.453 364 I N 0.244 120.417 120.570 -0.662 0.000 2.368 364 I HA -0.052 4.120 4.170 0.002 0.000 0.238 364 I C 2.635 178.418 176.117 -0.558 0.000 1.076 364 I CA 0.892 61.646 61.300 -0.911 0.000 1.397 364 I CB -0.645 36.744 38.000 -1.018 0.000 1.141 364 I HN 0.105 nan 8.210 nan 0.000 0.430 365 G N 0.271 108.841 108.800 -0.382 0.000 2.442 365 G HA2 -0.187 3.775 3.960 0.002 0.000 0.219 365 G HA3 -0.187 3.775 3.960 0.002 0.000 0.219 365 G C 1.607 176.399 174.900 -0.181 0.000 1.141 365 G CA 1.608 46.574 45.100 -0.222 0.000 0.763 365 G HN 0.307 nan 8.290 nan 0.000 0.554 366 T N -0.122 114.299 114.554 -0.221 0.000 2.990 366 T HA 0.098 4.449 4.350 0.002 0.000 0.237 366 T C 2.539 177.130 174.700 -0.181 0.000 1.009 366 T CA 0.303 62.291 62.100 -0.186 0.000 1.195 366 T CB 0.056 68.794 68.868 -0.217 0.000 0.885 366 T HN 0.020 nan 8.240 nan 0.000 0.424 367 R N 1.973 122.343 120.500 -0.217 0.000 2.055 367 R HA 0.140 4.481 4.340 0.002 0.000 0.228 367 R C 2.190 178.368 176.300 -0.203 0.000 1.143 367 R CA 1.092 57.073 56.100 -0.199 0.000 0.945 367 R CB -1.232 28.949 30.300 -0.199 0.000 0.841 367 R HN 0.317 nan 8.270 nan 0.000 0.429 368 N N 1.048 119.574 118.700 -0.292 0.000 2.069 368 N HA -0.099 4.642 4.740 0.002 0.000 0.191 368 N C 1.998 177.439 175.510 -0.115 0.000 1.031 368 N CA 1.135 54.009 53.050 -0.292 0.000 0.852 368 N CB -0.299 37.675 38.487 -0.856 0.000 1.018 368 N HN 0.179 nan 8.380 nan 0.000 0.423 369 L N -0.708 120.406 121.223 -0.181 0.000 2.202 369 L HA 0.040 4.381 4.340 0.002 0.000 0.205 369 L C 1.549 178.450 176.870 0.051 0.000 1.083 369 L CA 0.537 55.370 54.840 -0.012 0.000 0.790 369 L CB 0.064 42.097 42.059 -0.044 0.000 0.942 369 L HN 0.177 nan 8.230 nan 0.000 0.452 370 C N -1.474 117.815 119.300 -0.017 0.000 2.912 370 C HA 0.147 4.608 4.460 0.002 0.000 0.274 370 C C 0.734 175.713 174.990 -0.017 0.000 1.248 370 C CA -0.974 58.044 59.018 0.001 0.000 1.694 370 C CB -0.519 27.207 27.740 -0.022 0.000 2.024 370 C HN 0.306 nan 8.230 nan 0.000 0.605 371 D N 2.831 123.192 120.400 -0.066 0.000 2.472 371 D HA 0.037 4.678 4.640 0.002 0.000 0.237 371 D C -1.051 175.235 176.300 -0.024 0.000 1.141 371 D CA -1.263 52.682 54.000 -0.091 0.000 0.875 371 D CB 0.666 41.270 40.800 -0.325 0.000 1.192 371 D HN 0.195 nan 8.370 nan 0.000 0.450 372 P HA -0.152 nan 4.420 nan 0.000 0.218 372 P C 0.713 178.097 177.300 0.141 0.000 1.149 372 P CA 1.286 64.459 63.100 0.122 0.000 0.817 372 P CB 0.002 31.784 31.700 0.137 0.000 0.785 373 H N -2.129 116.948 119.070 0.011 0.000 2.538 373 H HA 0.350 4.907 4.556 0.002 0.000 0.286 373 H C 0.956 176.286 175.328 0.004 0.000 1.035 373 H CA -0.256 55.795 56.048 0.006 0.000 1.169 373 H CB -0.104 29.662 29.762 0.007 0.000 1.417 373 H HN -0.025 nan 8.280 nan 0.000 0.567 374 R N -0.212 120.175 120.500 -0.188 0.000 3.066 374 R HA 0.181 4.522 4.340 0.002 0.000 0.143 374 R C 1.062 177.319 176.300 -0.072 0.000 1.187 374 R CA -0.699 55.319 56.100 -0.137 0.000 0.722 374 R CB -0.837 29.392 30.300 -0.119 0.000 1.366 374 R HN 0.101 nan 8.270 nan 0.000 0.421 375 Y N 1.590 121.899 120.300 0.015 0.000 2.497 375 Y HA -0.103 4.448 4.550 0.002 0.000 0.292 375 Y C 0.710 176.633 175.900 0.040 0.000 1.137 375 Y CA 1.086 59.215 58.100 0.048 0.000 1.285 375 Y CB -0.321 38.208 38.460 0.115 0.000 0.991 375 Y HN 0.493 nan 8.280 nan 0.000 0.556 376 N N 0.678 119.464 118.700 0.144 0.000 2.686 376 N HA -0.233 4.509 4.740 0.002 0.000 0.261 376 N C 0.408 175.999 175.510 0.134 0.000 1.001 376 N CA 0.825 53.940 53.050 0.108 0.000 0.764 376 N CB -1.318 37.215 38.487 0.077 0.000 0.898 376 N HN 0.665 nan 8.380 nan 0.000 0.544 377 I N -3.665 116.998 120.570 0.154 0.000 3.793 377 I HA 0.056 4.227 4.170 0.002 0.000 0.315 377 I C 1.554 177.765 176.117 0.156 0.000 1.275 377 I CA -0.354 61.035 61.300 0.149 0.000 1.214 377 I CB -0.096 37.995 38.000 0.152 0.000 1.018 377 I HN 0.075 nan 8.210 nan 0.000 0.439 378 L N 1.980 123.303 121.223 0.168 0.000 1.997 378 L HA -0.270 4.071 4.340 0.002 0.000 0.216 378 L C 2.648 179.721 176.870 0.339 0.000 1.074 378 L CA 2.318 57.293 54.840 0.225 0.000 0.763 378 L CB -1.078 41.081 42.059 0.166 0.000 0.890 378 L HN 0.510 nan 8.230 nan 0.000 0.434 379 E N -1.086 119.315 120.200 0.335 0.000 2.077 379 E HA -0.239 4.112 4.350 0.002 0.000 0.193 379 E C 1.761 178.402 176.600 0.068 0.000 0.989 379 E CA 1.390 57.922 56.400 0.220 0.000 0.800 379 E CB 0.025 29.794 29.700 0.114 0.000 0.746 379 E HN 0.498 nan 8.360 nan 0.000 0.452 380 D N 0.002 120.442 120.400 0.066 0.000 2.104 380 D HA -0.156 4.485 4.640 0.002 0.000 0.194 380 D C 2.071 178.366 176.300 -0.009 0.000 0.994 380 D CA 1.212 55.216 54.000 0.006 0.000 0.830 380 D CB -0.259 40.553 40.800 0.020 0.000 0.959 380 D HN 0.129 nan 8.370 nan 0.000 0.452 381 V N 1.448 121.411 119.914 0.082 0.000 2.407 381 V HA -0.214 3.907 4.120 0.002 0.000 0.248 381 V C 2.525 178.689 176.094 0.116 0.000 1.055 381 V CA 1.682 64.070 62.300 0.147 0.000 1.049 381 V CB -0.752 31.247 31.823 0.294 0.000 0.662 381 V HN 0.174 nan 8.190 nan 0.000 0.455 382 A N -0.175 122.733 122.820 0.146 0.000 1.877 382 A HA -0.158 4.163 4.320 0.002 0.000 0.216 382 A C 2.396 179.952 177.584 -0.047 0.000 1.186 382 A CA 2.054 54.172 52.037 0.134 0.000 0.620 382 A CB -0.690 18.464 19.000 0.256 0.000 0.822 382 A HN 0.330 nan 8.150 nan 0.000 0.443 383 V N -0.792 119.046 119.914 -0.126 0.000 2.343 383 V HA -0.315 3.807 4.120 0.002 0.000 0.247 383 V C 2.605 178.540 176.094 -0.266 0.000 1.051 383 V CA 2.018 64.204 62.300 -0.190 0.000 1.036 383 V CB -1.015 30.699 31.823 -0.181 0.000 0.654 383 V HN 0.715 nan 8.190 nan 0.000 0.451 384 C N -0.550 118.521 119.300 -0.382 0.000 2.419 384 C HA -0.108 4.353 4.460 0.002 0.000 0.281 384 C C 2.602 177.119 174.990 -0.788 0.000 1.336 384 C CA 0.928 59.472 59.018 -0.790 0.000 1.770 384 C CB -1.010 25.942 27.740 -1.313 0.000 1.929 384 C HN 0.530 nan 8.230 nan 0.000 0.509 385 M N -0.044 119.356 119.600 -0.332 0.000 2.561 385 M HA 0.039 4.520 4.480 0.002 0.000 0.238 385 M C 0.513 176.790 176.300 -0.039 0.000 1.131 385 M CA 0.732 56.022 55.300 -0.016 0.000 1.046 385 M CB -0.209 32.496 32.600 0.175 0.000 1.532 385 M HN 0.193 nan 8.290 nan 0.000 0.497 386 D N 1.655 121.982 120.400 -0.121 0.000 2.699 386 D HA -0.156 4.486 4.640 0.002 0.000 0.239 386 D C -0.898 175.372 176.300 -0.050 0.000 1.136 386 D CA 0.522 54.465 54.000 -0.096 0.000 0.668 386 D CB -0.996 39.757 40.800 -0.078 0.000 1.060 386 D HN 0.291 nan 8.370 nan 0.000 0.429 387 L N -0.110 121.088 121.223 -0.041 0.000 2.439 387 L HA 0.331 4.672 4.340 0.002 0.000 0.259 387 L C 1.082 177.904 176.870 -0.080 0.000 1.129 387 L CA -0.730 54.111 54.840 0.001 0.000 0.803 387 L CB 0.638 42.758 42.059 0.102 0.000 1.161 387 L HN 0.005 nan 8.230 nan 0.000 0.462 388 D N 0.781 121.155 120.400 -0.045 0.000 2.402 388 D HA 0.007 4.648 4.640 0.002 0.000 0.235 388 D C 0.853 177.002 176.300 -0.253 0.000 1.226 388 D CA -0.141 53.798 54.000 -0.103 0.000 0.918 388 D CB 0.878 41.666 40.800 -0.019 0.000 1.043 388 D HN 0.607 nan 8.370 nan 0.000 0.506 389 T N 0.809 115.047 114.554 -0.525 0.000 3.272 389 T HA 0.021 4.372 4.350 0.002 0.000 0.250 389 T C 1.521 175.912 174.700 -0.515 0.000 1.082 389 T CA -0.197 61.241 62.100 -1.104 0.000 0.968 389 T CB 0.144 68.246 68.868 -1.276 0.000 1.015 389 T HN 0.310 nan 8.240 nan 0.000 0.563 390 R N 1.779 122.142 120.500 -0.228 0.000 2.073 390 R HA -0.010 4.332 4.340 0.002 0.000 0.229 390 R C 0.475 176.788 176.300 0.023 0.000 1.120 390 R CA 1.463 57.512 56.100 -0.085 0.000 0.967 390 R CB -0.221 30.046 30.300 -0.055 0.000 0.862 390 R HN 0.573 nan 8.270 nan 0.000 0.436 391 T N -2.991 111.618 114.554 0.092 0.000 2.916 391 T HA 0.203 4.554 4.350 0.002 0.000 0.292 391 T C 0.915 175.797 174.700 0.304 0.000 1.055 391 T CA -0.313 61.885 62.100 0.162 0.000 1.009 391 T CB 1.840 70.769 68.868 0.102 0.000 1.118 391 T HN 0.190 nan 8.240 nan 0.000 0.497 392 T N -1.025 113.665 114.554 0.227 0.000 2.867 392 T HA -0.125 4.226 4.350 0.002 0.000 0.268 392 T C 2.135 176.895 174.700 0.099 0.000 1.057 392 T CA 1.343 63.536 62.100 0.154 0.000 1.136 392 T CB -1.005 67.899 68.868 0.060 0.000 0.874 392 T HN 0.814 nan 8.240 nan 0.000 0.466 393 S N 2.303 118.061 115.700 0.097 0.000 2.500 393 S HA -0.102 4.369 4.470 0.002 0.000 0.239 393 S C 2.112 176.763 174.600 0.084 0.000 0.989 393 S CA 0.971 59.212 58.200 0.068 0.000 0.951 393 S CB -0.967 62.266 63.200 0.055 0.000 0.759 393 S HN 0.776 nan 8.310 nan 0.000 0.523 394 S N 1.532 117.319 115.700 0.144 0.000 2.527 394 S HA 0.246 4.717 4.470 0.002 0.000 0.222 394 S C 0.981 175.667 174.600 0.143 0.000 0.985 394 S CA 0.245 58.536 58.200 0.153 0.000 0.921 394 S CB -0.936 62.388 63.200 0.206 0.000 0.772 394 S HN 0.623 nan 8.310 nan 0.000 0.529 395 L N 0.756 122.034 121.223 0.091 0.000 3.843 395 L HA -0.179 4.162 4.340 0.002 0.000 0.411 395 L C 1.674 178.560 176.870 0.026 0.000 1.205 395 L CA 0.748 55.584 54.840 -0.006 0.000 0.945 395 L CB -2.480 39.583 42.059 0.006 0.000 1.929 395 L HN 0.749 nan 8.230 nan 0.000 0.934 396 W N 0.216 121.528 121.300 0.019 0.000 2.363 396 W HA -0.144 4.516 4.660 0.001 0.000 0.296 396 W C 1.711 178.248 176.519 0.029 0.000 1.212 396 W CA 1.355 58.714 57.345 0.024 0.000 1.260 396 W CB -0.751 28.720 29.460 0.018 0.000 1.131 396 W HN 0.258 nan 8.180 nan 0.000 0.530 397 K N 1.167 121.123 120.400 -0.740 0.000 2.057 397 K HA -0.152 4.169 4.320 0.002 0.000 0.207 397 K C 1.464 177.915 176.600 -0.247 0.000 1.049 397 K CA 2.243 58.118 56.287 -0.686 0.000 0.931 397 K CB -0.499 31.432 32.500 -0.948 0.000 0.714 397 K HN 0.130 nan 8.250 nan 0.000 0.440 398 D N 0.865 121.147 120.400 -0.195 0.000 2.117 398 D HA -0.117 4.524 4.640 0.002 0.000 0.197 398 D C 1.819 178.109 176.300 -0.017 0.000 0.987 398 D CA 1.222 55.167 54.000 -0.092 0.000 0.829 398 D CB -0.009 40.746 40.800 -0.075 0.000 0.961 398 D HN 0.136 nan 8.370 nan 0.000 0.460 399 K N 0.460 120.876 120.400 0.027 0.000 2.057 399 K HA -0.030 4.292 4.320 0.002 0.000 0.207 399 K C 2.200 178.864 176.600 0.106 0.000 1.049 399 K CA 1.145 57.478 56.287 0.077 0.000 0.931 399 K CB -0.149 32.418 32.500 0.111 0.000 0.714 399 K HN 0.089 nan 8.250 nan 0.000 0.440 400 A N 1.568 124.470 122.820 0.138 0.000 1.873 400 A HA -0.105 4.216 4.320 0.002 0.000 0.215 400 A C 2.398 180.062 177.584 0.134 0.000 1.186 400 A CA 1.778 53.925 52.037 0.183 0.000 0.616 400 A CB -0.771 18.375 19.000 0.243 0.000 0.823 400 A HN 0.326 nan 8.150 nan 0.000 0.442 401 A N -0.427 122.430 122.820 0.063 0.000 1.892 401 A HA -0.104 4.217 4.320 0.002 0.000 0.218 401 A C 2.252 179.849 177.584 0.022 0.000 1.188 401 A CA 2.087 54.136 52.037 0.020 0.000 0.631 401 A CB -1.126 17.849 19.000 -0.043 0.000 0.822 401 A HN 0.444 nan 8.150 nan 0.000 0.447 402 V N 0.302 120.233 119.914 0.030 0.000 2.287 402 V HA -0.231 3.891 4.120 0.002 0.000 0.248 402 V C 2.566 178.692 176.094 0.054 0.000 1.053 402 V CA 2.201 64.524 62.300 0.038 0.000 1.027 402 V CB -0.754 31.099 31.823 0.050 0.000 0.646 402 V HN 0.539 nan 8.190 nan 0.000 0.447 403 E N -0.138 120.116 120.200 0.089 0.000 2.153 403 E HA -0.139 4.212 4.350 0.002 0.000 0.194 403 E C 2.111 178.737 176.600 0.043 0.000 0.988 403 E CA 1.195 57.666 56.400 0.117 0.000 0.811 403 E CB -0.289 29.481 29.700 0.117 0.000 0.746 403 E HN 0.596 nan 8.360 nan 0.000 0.466 404 I N 1.162 121.782 120.570 0.082 0.000 2.252 404 I HA -0.266 3.905 4.170 0.002 0.000 0.245 404 I C 1.717 177.818 176.117 -0.026 0.000 1.102 404 I CA 1.003 62.353 61.300 0.083 0.000 1.385 404 I CB -0.266 37.848 38.000 0.190 0.000 1.064 404 I HN 0.038 nan 8.210 nan 0.000 0.414 405 N N 0.562 119.244 118.700 -0.030 0.000 2.188 405 N HA -0.168 4.573 4.740 0.002 0.000 0.184 405 N C 1.668 177.141 175.510 -0.061 0.000 1.018 405 N CA 0.821 53.836 53.050 -0.059 0.000 0.858 405 N CB -0.144 38.316 38.487 -0.044 0.000 0.989 405 N HN 0.154 nan 8.380 nan 0.000 0.426 406 L N 0.673 121.855 121.223 -0.067 0.000 2.056 406 L HA 0.037 4.378 4.340 0.002 0.000 0.207 406 L C 1.998 178.748 176.870 -0.200 0.000 1.078 406 L CA 1.317 56.085 54.840 -0.120 0.000 0.749 406 L CB -0.831 41.141 42.059 -0.146 0.000 0.901 406 L HN 0.145 nan 8.230 nan 0.000 0.433 407 A N -1.157 121.492 122.820 -0.286 0.000 1.908 407 A HA -0.161 4.160 4.320 0.002 0.000 0.218 407 A C 2.258 179.781 177.584 -0.102 0.000 1.181 407 A CA 2.039 53.862 52.037 -0.357 0.000 0.627 407 A CB -1.097 17.391 19.000 -0.853 0.000 0.818 407 A HN 0.302 nan 8.150 nan 0.000 0.445 408 V N 0.001 119.876 119.914 -0.065 0.000 2.261 408 V HA -0.272 3.849 4.120 0.002 0.000 0.246 408 V C 2.583 178.708 176.094 0.052 0.000 1.047 408 V CA 2.038 64.347 62.300 0.014 0.000 1.015 408 V CB -0.818 30.933 31.823 -0.119 0.000 0.642 408 V HN 0.573 nan 8.190 nan 0.000 0.446 409 L N -0.561 120.651 121.223 -0.018 0.000 1.989 409 L HA -0.246 4.095 4.340 0.002 0.000 0.211 409 L C 2.644 179.548 176.870 0.056 0.000 1.071 409 L CA 2.281 57.125 54.840 0.007 0.000 0.749 409 L CB -0.859 41.194 42.059 -0.010 0.000 0.890 409 L HN 0.477 nan 8.230 nan 0.000 0.431 410 H N -0.205 118.824 119.070 -0.067 0.000 2.289 410 H HA -0.172 4.385 4.556 0.002 0.000 0.296 410 H C 2.337 177.652 175.328 -0.021 0.000 1.091 410 H CA 2.120 58.118 56.048 -0.083 0.000 1.274 410 H CB -0.093 29.554 29.762 -0.191 0.000 1.364 410 H HN 0.175 nan 8.280 nan 0.000 0.490 411 S N -0.563 115.078 115.700 -0.098 0.000 2.368 411 S HA -0.117 4.354 4.470 0.002 0.000 0.225 411 S C 2.051 176.620 174.600 -0.051 0.000 1.030 411 S CA 1.255 59.388 58.200 -0.112 0.000 0.999 411 S CB -0.492 62.736 63.200 0.047 0.000 0.844 411 S HN 0.391 nan 8.310 nan 0.000 0.459 412 F N 1.715 121.606 119.950 -0.099 0.000 2.186 412 F HA -0.091 4.437 4.527 0.002 0.000 0.299 412 F C 2.758 178.504 175.800 -0.089 0.000 1.090 412 F CA 0.946 58.911 58.000 -0.058 0.000 1.307 412 F CB -0.202 38.789 39.000 -0.014 0.000 1.019 412 F HN 0.183 nan 8.300 nan 0.000 0.489 413 Q N 0.041 119.873 119.800 0.052 0.000 2.119 413 Q HA -0.190 4.151 4.340 0.002 0.000 0.201 413 Q C 2.308 178.245 176.000 -0.106 0.000 0.972 413 Q CA 1.199 56.983 55.803 -0.031 0.000 0.847 413 Q CB -0.193 28.522 28.738 -0.039 0.000 0.903 413 Q HN 0.475 nan 8.270 nan 0.000 0.433 414 L N -0.138 120.961 121.223 -0.208 0.000 2.027 414 L HA -0.113 4.228 4.340 0.002 0.000 0.206 414 L C 1.952 178.734 176.870 -0.147 0.000 1.074 414 L CA 1.089 55.798 54.840 -0.218 0.000 0.745 414 L CB -0.248 41.602 42.059 -0.348 0.000 0.898 414 L HN 0.197 nan 8.230 nan 0.000 0.433 415 A N -0.785 121.941 122.820 -0.157 0.000 2.239 415 A HA -0.098 4.223 4.320 0.002 0.000 0.209 415 A C 0.961 178.477 177.584 -0.114 0.000 1.171 415 A CA 0.317 52.266 52.037 -0.147 0.000 0.768 415 A CB -0.346 18.524 19.000 -0.216 0.000 0.790 415 A HN 0.509 nan 8.150 nan 0.000 0.478 416 K N -1.212 119.135 120.400 -0.088 0.000 3.244 416 K HA -0.126 4.195 4.320 0.002 0.000 0.270 416 K C -0.871 175.699 176.600 -0.050 0.000 1.016 416 K CA 0.624 56.874 56.287 -0.061 0.000 0.754 416 K CB -1.991 30.473 32.500 -0.059 0.000 1.326 416 K HN 0.239 nan 8.250 nan 0.000 0.465 417 V N 1.014 120.912 119.914 -0.026 0.000 2.495 417 V HA 0.170 4.291 4.120 0.002 0.000 0.298 417 V C 0.698 176.886 176.094 0.157 0.000 1.031 417 V CA -0.770 61.549 62.300 0.032 0.000 0.871 417 V CB 2.062 33.839 31.823 -0.077 0.000 0.988 417 V HN 0.282 nan 8.190 nan 0.000 0.432 418 T N 6.192 120.791 114.554 0.075 0.000 2.934 418 T HA 0.417 4.768 4.350 0.002 0.000 0.306 418 T C -0.252 174.504 174.700 0.095 0.000 1.042 418 T CA 0.905 62.970 62.100 -0.059 0.000 1.145 418 T CB 0.074 68.752 68.868 -0.315 0.000 0.982 418 T HN 0.571 nan 8.240 nan 0.000 0.544 419 I N 2.225 122.784 120.570 -0.018 0.000 2.882 419 I HA 0.587 4.758 4.170 0.002 0.000 0.298 419 I C -1.669 174.470 176.117 0.036 0.000 1.462 419 I CA -0.909 60.420 61.300 0.049 0.000 1.000 419 I CB 1.877 39.822 38.000 -0.093 0.000 1.340 419 I HN 0.447 nan 8.210 nan 0.000 0.462 420 V N 5.082 125.080 119.914 0.141 0.000 2.638 420 V HA 0.499 4.620 4.120 0.002 0.000 0.306 420 V C -1.130 175.015 176.094 0.085 0.000 1.052 420 V CA -0.261 62.123 62.300 0.139 0.000 0.885 420 V CB 2.130 34.129 31.823 0.293 0.000 0.999 420 V HN 0.871 nan 8.190 nan 0.000 0.424 421 D N 4.102 124.527 120.400 0.042 0.000 2.358 421 D HA 0.172 4.813 4.640 0.002 0.000 0.244 421 D C 1.285 177.572 176.300 -0.022 0.000 1.163 421 D CA 0.211 54.217 54.000 0.009 0.000 0.945 421 D CB 0.453 41.226 40.800 -0.045 0.000 1.152 421 D HN 0.729 nan 8.370 nan 0.000 0.451 422 H N -0.264 118.724 119.070 -0.137 0.000 2.457 422 H HA -0.130 4.428 4.556 0.002 0.000 0.294 422 H C 0.971 176.169 175.328 -0.217 0.000 1.064 422 H CA 1.278 57.205 56.048 -0.202 0.000 1.330 422 H CB -0.540 29.049 29.762 -0.288 0.000 1.395 422 H HN 0.513 nan 8.280 nan 0.000 0.541 423 H N 1.174 120.051 119.070 -0.321 0.000 2.333 423 H HA 0.159 4.716 4.556 0.002 0.000 0.302 423 H C 2.538 177.843 175.328 -0.039 0.000 1.075 423 H CA 1.310 57.261 56.048 -0.161 0.000 1.348 423 H CB -0.326 29.309 29.762 -0.212 0.000 1.393 423 H HN 0.499 nan 8.280 nan 0.000 0.509 424 A N 1.434 124.300 122.820 0.076 0.000 1.902 424 A HA -0.094 4.227 4.320 0.002 0.000 0.217 424 A C 2.692 180.342 177.584 0.111 0.000 1.181 424 A CA 1.807 53.897 52.037 0.087 0.000 0.623 424 A CB -0.825 18.219 19.000 0.073 0.000 0.818 424 A HN 0.431 nan 8.150 nan 0.000 0.443 425 A N -0.184 122.699 122.820 0.105 0.000 1.877 425 A HA -0.121 4.201 4.320 0.002 0.000 0.216 425 A C 2.473 180.148 177.584 0.153 0.000 1.186 425 A CA 2.675 54.794 52.037 0.136 0.000 0.620 425 A CB -1.484 17.583 19.000 0.112 0.000 0.822 425 A HN 0.782 nan 8.150 nan 0.000 0.443 426 T N -2.625 112.002 114.554 0.121 0.000 2.867 426 T HA -0.082 4.269 4.350 0.002 0.000 0.268 426 T C 1.679 176.503 174.700 0.206 0.000 1.057 426 T CA 1.414 63.611 62.100 0.161 0.000 1.136 426 T CB -0.720 68.211 68.868 0.106 0.000 0.874 426 T HN 0.053 nan 8.240 nan 0.000 0.466 427 V N 2.751 122.762 119.914 0.162 0.000 2.343 427 V HA -0.162 3.959 4.120 0.002 0.000 0.247 427 V C 3.214 179.397 176.094 0.148 0.000 1.051 427 V CA 2.049 64.435 62.300 0.144 0.000 1.036 427 V CB -0.905 30.985 31.823 0.113 0.000 0.654 427 V HN 0.806 nan 8.190 nan 0.000 0.451 428 S N -0.276 115.522 115.700 0.162 0.000 2.402 428 S HA -0.207 4.264 4.470 0.002 0.000 0.229 428 S C 1.967 176.685 174.600 0.198 0.000 1.021 428 S CA 1.426 59.721 58.200 0.160 0.000 0.974 428 S CB -0.704 62.595 63.200 0.165 0.000 0.800 428 S HN 0.504 nan 8.310 nan 0.000 0.484 429 F N 2.225 122.235 119.950 0.100 0.000 2.186 429 F HA 0.110 4.638 4.527 0.002 0.000 0.299 429 F C 2.249 178.135 175.800 0.144 0.000 1.090 429 F CA 1.141 59.214 58.000 0.123 0.000 1.307 429 F CB -0.325 38.728 39.000 0.088 0.000 1.019 429 F HN 0.102 nan 8.300 nan 0.000 0.489 430 M N 0.306 119.982 119.600 0.126 0.000 2.159 430 M HA -0.197 4.284 4.480 0.002 0.000 0.263 430 M C 1.980 178.258 176.300 -0.036 0.000 1.063 430 M CA 1.552 56.871 55.300 0.032 0.000 1.110 430 M CB -1.175 31.488 32.600 0.106 0.000 1.374 430 M HN 0.154 nan 8.290 nan 0.000 0.411 431 K N -1.228 119.179 120.400 0.011 0.000 2.057 431 K HA -0.194 4.127 4.320 0.002 0.000 0.206 431 K C 2.000 178.583 176.600 -0.029 0.000 1.050 431 K CA 1.377 57.668 56.287 0.005 0.000 0.935 431 K CB -0.467 32.059 32.500 0.044 0.000 0.715 431 K HN 0.308 nan 8.250 nan 0.000 0.439 432 H N 1.525 120.501 119.070 -0.157 0.000 2.319 432 H HA -0.052 4.505 4.556 0.002 0.000 0.299 432 H C 1.845 177.002 175.328 -0.285 0.000 1.092 432 H CA 1.535 57.458 56.048 -0.208 0.000 1.302 432 H CB -0.257 29.336 29.762 -0.281 0.000 1.373 432 H HN 0.028 nan 8.280 nan 0.000 0.497 433 L N -0.249 120.684 121.223 -0.482 0.000 2.012 433 L HA -0.204 4.137 4.340 0.002 0.000 0.210 433 L C 2.340 179.055 176.870 -0.259 0.000 1.073 433 L CA 1.940 56.526 54.840 -0.422 0.000 0.748 433 L CB -0.525 41.350 42.059 -0.306 0.000 0.891 433 L HN 0.393 nan 8.230 nan 0.000 0.431 434 D N -0.160 120.135 120.400 -0.174 0.000 2.097 434 D HA -0.182 4.459 4.640 0.002 0.000 0.195 434 D C 1.936 178.167 176.300 -0.115 0.000 0.989 434 D CA 1.138 55.073 54.000 -0.109 0.000 0.827 434 D CB 0.070 40.832 40.800 -0.063 0.000 0.966 434 D HN 0.144 nan 8.370 nan 0.000 0.456 435 N N 0.456 119.078 118.700 -0.130 0.000 2.104 435 N HA -0.133 4.608 4.740 0.002 0.000 0.190 435 N C 1.570 177.001 175.510 -0.132 0.000 1.024 435 N CA 0.871 53.864 53.050 -0.096 0.000 0.853 435 N CB -0.233 38.225 38.487 -0.047 0.000 1.008 435 N HN 0.344 nan 8.380 nan 0.000 0.424 436 E N 0.479 120.519 120.200 -0.267 0.000 2.208 436 E HA -0.125 4.226 4.350 0.002 0.000 0.193 436 E C 1.844 178.354 176.600 -0.151 0.000 0.988 436 E CA 0.434 56.680 56.400 -0.257 0.000 0.828 436 E CB -0.058 29.377 29.700 -0.442 0.000 0.763 436 E HN 0.328 nan 8.360 nan 0.000 0.478 437 Q N 1.645 121.366 119.800 -0.133 0.000 2.050 437 Q HA -0.118 4.223 4.340 0.002 0.000 0.202 437 Q C 1.818 177.782 176.000 -0.059 0.000 0.980 437 Q CA 1.723 57.479 55.803 -0.078 0.000 0.840 437 Q CB 0.013 28.711 28.738 -0.067 0.000 0.898 437 Q HN 0.118 nan 8.270 nan 0.000 0.424 438 K N -0.613 119.752 120.400 -0.058 0.000 2.057 438 K HA -0.036 4.285 4.320 0.002 0.000 0.206 438 K C 2.027 178.606 176.600 -0.034 0.000 1.050 438 K CA 1.139 57.402 56.287 -0.040 0.000 0.935 438 K CB -0.207 32.273 32.500 -0.033 0.000 0.715 438 K HN 0.251 nan 8.250 nan 0.000 0.439 439 A N 1.195 123.994 122.820 -0.036 0.000 1.930 439 A HA -0.049 4.272 4.320 0.002 0.000 0.215 439 A C 1.763 179.332 177.584 -0.025 0.000 1.176 439 A CA 1.075 53.101 52.037 -0.018 0.000 0.632 439 A CB 0.027 19.031 19.000 0.006 0.000 0.819 439 A HN 0.167 nan 8.150 nan 0.000 0.445 440 R N -2.599 117.875 120.500 -0.043 0.000 2.541 440 R HA 0.258 4.599 4.340 0.002 0.000 0.332 440 R C 0.799 177.080 176.300 -0.032 0.000 0.951 440 R CA 0.503 56.582 56.100 -0.035 0.000 1.136 440 R CB 0.721 30.995 30.300 -0.043 0.000 1.449 440 R HN 0.677 nan 8.270 nan 0.000 0.531 441 G N 0.903 109.680 108.800 -0.040 0.000 2.147 441 G HA2 -0.191 3.770 3.960 0.002 0.000 0.244 441 G HA3 -0.191 3.770 3.960 0.002 0.000 0.244 441 G C 0.219 175.116 174.900 -0.006 0.000 1.005 441 G CA 0.100 45.178 45.100 -0.037 0.000 0.713 441 G HN 0.727 nan 8.290 nan 0.000 0.515 442 G N -2.430 106.369 108.800 -0.000 0.000 2.337 442 G HA2 0.544 4.505 3.960 0.002 0.000 0.298 442 G HA3 0.544 4.505 3.960 0.002 0.000 0.298 442 G C -0.838 174.082 174.900 0.035 0.000 1.335 442 G CA 0.423 45.555 45.100 0.053 0.000 0.875 442 G HN 1.966 nan 8.290 nan 0.000 0.579 443 C N 1.943 121.292 119.300 0.081 0.000 2.817 443 C HA 0.716 5.177 4.460 0.002 0.000 0.385 443 C C -2.578 172.398 174.990 -0.024 0.000 1.050 443 C CA -1.079 57.937 59.018 -0.004 0.000 1.245 443 C CB 1.304 28.978 27.740 -0.110 0.000 1.706 443 C HN 0.734 nan 8.230 nan 0.000 0.488 444 P HA 0.438 nan 4.420 nan 0.000 0.271 444 P C -0.695 176.504 177.300 -0.169 0.000 1.220 444 P CA 0.499 63.228 63.100 -0.618 0.000 0.768 444 P CB 1.233 32.306 31.700 -1.044 0.000 0.848 445 A N 2.563 125.349 122.820 -0.057 0.000 2.520 445 A HA 0.431 4.752 4.320 0.002 0.000 0.298 445 A C -1.192 176.443 177.584 0.084 0.000 1.051 445 A CA -0.557 51.535 52.037 0.091 0.000 0.690 445 A CB 1.352 20.528 19.000 0.293 0.000 1.281 445 A HN 0.454 nan 8.150 nan 0.000 0.402 446 D N 1.823 122.265 120.400 0.069 0.000 2.443 446 D HA 0.160 4.801 4.640 0.002 0.000 0.221 446 D C 0.775 177.204 176.300 0.215 0.000 1.097 446 D CA -0.507 53.567 54.000 0.122 0.000 0.865 446 D CB 0.393 41.212 40.800 0.031 0.000 1.034 446 D HN 0.581 nan 8.370 nan 0.000 0.511 447 W N 4.271 125.610 121.300 0.065 0.000 2.318 447 W HA -0.290 4.372 4.660 0.002 0.000 0.313 447 W C 1.951 178.507 176.519 0.062 0.000 1.221 447 W CA 2.374 59.747 57.345 0.046 0.000 1.266 447 W CB 0.021 29.486 29.460 0.009 0.000 1.150 447 W HN 0.568 nan 8.180 nan 0.000 0.496 448 A N -1.308 121.793 122.820 0.469 0.000 2.024 448 A HA -0.205 4.116 4.320 0.002 0.000 0.220 448 A C 1.502 179.167 177.584 0.134 0.000 1.164 448 A CA 1.649 53.888 52.037 0.337 0.000 0.643 448 A CB -1.261 17.962 19.000 0.371 0.000 0.806 448 A HN 0.536 nan 8.150 nan 0.000 0.451 449 W N -0.853 120.427 121.300 -0.033 0.000 2.704 449 W HA 0.182 4.843 4.660 0.002 0.000 0.266 449 W C 1.878 178.292 176.519 -0.176 0.000 1.266 449 W CA -0.012 57.287 57.345 -0.076 0.000 1.377 449 W CB -0.023 29.416 29.460 -0.035 0.000 1.082 449 W HN 0.142 nan 8.180 nan 0.000 0.608 450 I N -0.207 120.328 120.570 -0.058 0.000 2.286 450 I HA -0.075 4.096 4.170 0.002 0.000 0.245 450 I C 0.670 176.589 176.117 -0.329 0.000 1.104 450 I CA 0.786 61.922 61.300 -0.275 0.000 1.397 450 I CB -1.499 36.262 38.000 -0.399 0.000 1.072 450 I HN -0.422 nan 8.210 nan 0.000 0.417 451 V N 3.950 123.584 119.914 -0.467 0.000 2.521 451 V HA 0.068 4.189 4.120 0.002 0.000 0.286 451 V C -1.898 174.020 176.094 -0.295 0.000 1.034 451 V CA -1.000 61.015 62.300 -0.474 0.000 1.045 451 V CB 0.104 31.414 31.823 -0.856 0.000 0.974 451 V HN 0.127 nan 8.190 nan 0.000 0.480 452 P HA 0.117 nan 4.420 nan 0.000 0.269 452 P C -1.773 175.393 177.300 -0.224 0.000 1.215 452 P CA -1.075 61.897 63.100 -0.214 0.000 0.780 452 P CB 0.062 31.642 31.700 -0.201 0.000 0.898 453 P HA -0.008 nan 4.420 nan 0.000 0.230 453 P C 0.123 177.304 177.300 -0.198 0.000 1.158 453 P CA 1.129 64.104 63.100 -0.209 0.000 0.769 453 P CB 0.027 31.598 31.700 -0.216 0.000 0.807 454 I N -6.639 113.776 120.570 -0.258 0.000 2.934 454 I HA 0.460 4.631 4.170 0.002 0.000 0.306 454 I C -0.019 175.977 176.117 -0.200 0.000 1.110 454 I CA -1.293 59.874 61.300 -0.221 0.000 1.019 454 I CB 1.925 39.773 38.000 -0.253 0.000 1.227 454 I HN -0.412 nan 8.210 nan 0.000 0.434 455 S N 1.995 117.631 115.700 -0.106 0.000 3.533 455 S HA -0.197 4.274 4.470 0.002 0.000 0.347 455 S C 1.380 175.942 174.600 -0.063 0.000 1.101 455 S CA 0.806 58.984 58.200 -0.037 0.000 1.009 455 S CB -1.711 61.548 63.200 0.099 0.000 0.916 455 S HN 1.267 nan 8.310 nan 0.000 0.496 456 G N 2.344 111.074 108.800 -0.116 0.000 2.631 456 G HA2 -0.337 3.624 3.960 0.002 0.000 0.219 456 G HA3 -0.337 3.624 3.960 0.002 0.000 0.219 456 G C 1.452 176.195 174.900 -0.263 0.000 1.214 456 G CA 1.608 46.639 45.100 -0.115 0.000 0.785 456 G HN 1.316 nan 8.290 nan 0.000 0.596 457 S N 0.324 115.594 115.700 -0.717 0.000 2.555 457 S HA 0.171 4.642 4.470 0.002 0.000 0.230 457 S C 2.055 176.572 174.600 -0.138 0.000 0.978 457 S CA 0.624 58.269 58.200 -0.926 0.000 0.934 457 S CB -0.192 62.266 63.200 -1.236 0.000 0.766 457 S HN 0.334 nan 8.310 nan 0.000 0.533 458 L N 1.956 123.157 121.223 -0.036 0.000 2.554 458 L HA 0.152 4.494 4.340 0.002 0.000 0.226 458 L C 1.189 178.180 176.870 0.203 0.000 1.137 458 L CA 0.404 55.311 54.840 0.112 0.000 0.863 458 L CB -0.928 41.221 42.059 0.149 0.000 0.985 458 L HN 0.459 nan 8.230 nan 0.000 0.451 459 T N -4.186 110.472 114.554 0.173 0.000 2.895 459 T HA 0.313 4.665 4.350 0.002 0.000 0.283 459 T C -1.629 173.227 174.700 0.260 0.000 1.014 459 T CA -2.036 60.187 62.100 0.205 0.000 1.037 459 T CB 1.961 70.900 68.868 0.119 0.000 1.006 459 T HN -0.200 nan 8.240 nan 0.000 0.468 460 P HA -0.124 nan 4.420 nan 0.000 0.218 460 P C 1.833 179.324 177.300 0.319 0.000 1.148 460 P CA 1.277 64.565 63.100 0.315 0.000 0.822 460 P CB -0.370 31.466 31.700 0.226 0.000 0.784 461 V N -3.580 116.469 119.914 0.224 0.000 2.594 461 V HA -0.202 3.919 4.120 0.002 0.000 0.253 461 V C 2.392 178.560 176.094 0.123 0.000 1.069 461 V CA 1.326 63.729 62.300 0.171 0.000 1.082 461 V CB -2.280 29.578 31.823 0.059 0.000 0.680 461 V HN -0.103 nan 8.190 nan 0.000 0.469 462 F N 1.635 121.535 119.950 -0.084 0.000 2.171 462 F HA -0.136 4.392 4.527 0.002 0.000 0.300 462 F C 2.389 178.266 175.800 0.127 0.000 1.090 462 F CA 2.079 60.018 58.000 -0.101 0.000 1.293 462 F CB -0.195 38.626 39.000 -0.299 0.000 1.013 462 F HN 0.279 nan 8.300 nan 0.000 0.486 463 H N -0.847 118.554 119.070 0.552 0.000 2.526 463 H HA 0.128 4.685 4.556 0.002 0.000 0.274 463 H C 0.144 175.729 175.328 0.428 0.000 0.999 463 H CA 0.146 56.477 56.048 0.473 0.000 1.157 463 H CB -0.161 29.859 29.762 0.430 0.000 1.407 463 H HN 0.255 nan 8.280 nan 0.000 0.568 464 Q N 1.891 121.974 119.800 0.471 0.000 2.347 464 Q HA 0.176 4.517 4.340 0.002 0.000 0.262 464 Q C -0.616 175.630 176.000 0.410 0.000 0.980 464 Q CA -0.450 55.588 55.803 0.392 0.000 0.867 464 Q CB 0.871 29.803 28.738 0.322 0.000 1.242 464 Q HN 0.223 nan 8.270 nan 0.000 0.453 465 E N 3.435 123.826 120.200 0.319 0.000 2.383 465 E HA 0.278 4.629 4.350 0.002 0.000 0.264 465 E C -0.478 176.265 176.600 0.238 0.000 1.050 465 E CA 0.275 56.815 56.400 0.233 0.000 0.896 465 E CB 0.831 30.649 29.700 0.197 0.000 0.982 465 E HN 0.597 nan 8.360 nan 0.000 0.424 466 M N 1.479 121.218 119.600 0.233 0.000 2.550 466 M HA 0.405 4.886 4.480 0.002 0.000 0.292 466 M C -1.174 175.238 176.300 0.186 0.000 1.221 466 M CA -1.041 54.402 55.300 0.238 0.000 0.873 466 M CB 2.344 35.139 32.600 0.325 0.000 1.727 466 M HN 0.156 nan 8.290 nan 0.000 0.459 467 V N 1.826 121.858 119.914 0.197 0.000 2.459 467 V HA 0.479 4.601 4.120 0.002 0.000 0.295 467 V C -0.716 175.494 176.094 0.193 0.000 1.029 467 V CA -0.712 61.730 62.300 0.237 0.000 0.874 467 V CB 1.779 33.805 31.823 0.338 0.000 0.985 467 V HN 0.809 nan 8.190 nan 0.000 0.438 468 N N 3.716 122.520 118.700 0.174 0.000 2.372 468 N HA 0.678 5.419 4.740 0.002 0.000 0.291 468 N C -1.256 174.331 175.510 0.127 0.000 1.024 468 N CA -0.415 52.648 53.050 0.022 0.000 0.873 468 N CB 1.407 39.917 38.487 0.039 0.000 1.206 468 N HN 0.662 nan 8.380 nan 0.000 0.486 469 Y N 0.221 120.541 120.300 0.032 0.000 2.677 469 Y HA 0.545 5.096 4.550 0.002 0.000 0.334 469 Y C -1.112 174.792 175.900 0.006 0.000 1.196 469 Y CA -1.248 56.864 58.100 0.020 0.000 1.059 469 Y CB 0.769 39.245 38.460 0.027 0.000 1.315 469 Y HN 0.202 nan 8.280 nan 0.000 0.455 470 I N 3.512 124.180 120.570 0.163 0.000 2.304 470 I HA 0.395 4.566 4.170 0.002 0.000 0.291 470 I C -0.629 175.561 176.117 0.121 0.000 1.018 470 I CA -0.398 60.943 61.300 0.069 0.000 1.260 470 I CB 0.875 38.899 38.000 0.039 0.000 1.390 470 I HN 0.419 nan 8.210 nan 0.000 0.475 471 L N 4.870 126.134 121.223 0.068 0.000 2.322 471 L HA 0.586 4.927 4.340 0.002 0.000 0.269 471 L C 0.025 176.905 176.870 0.017 0.000 1.012 471 L CA -0.551 54.335 54.840 0.077 0.000 0.815 471 L CB 2.056 44.160 42.059 0.075 0.000 1.295 471 L HN 0.523 nan 8.230 nan 0.000 0.438 472 S N 1.018 116.736 115.700 0.030 0.000 2.526 472 S HA 0.623 5.095 4.470 0.002 0.000 0.293 472 S C -2.605 172.022 174.600 0.045 0.000 1.092 472 S CA -1.429 56.777 58.200 0.009 0.000 0.980 472 S CB 1.911 65.128 63.200 0.029 0.000 1.048 472 S HN 0.233 nan 8.310 nan 0.000 0.483 473 P HA 0.334 nan 4.420 nan 0.000 0.266 473 P C -1.312 175.884 177.300 -0.173 0.000 1.193 473 P CA 0.090 63.122 63.100 -0.114 0.000 0.770 473 P CB 0.449 32.048 31.700 -0.168 0.000 0.836 474 A N 1.969 124.648 122.820 -0.236 0.000 2.587 474 A HA 0.711 5.032 4.320 0.002 0.000 0.293 474 A C -1.545 175.839 177.584 -0.333 0.000 1.087 474 A CA -0.513 51.386 52.037 -0.230 0.000 0.692 474 A CB 0.921 19.852 19.000 -0.115 0.000 1.291 474 A HN 0.358 nan 8.150 nan 0.000 0.407 475 F N 1.184 121.061 119.950 -0.122 0.000 2.420 475 F HA 0.694 5.222 4.527 0.002 0.000 0.342 475 F C 0.996 176.688 175.800 -0.180 0.000 1.113 475 F CA 0.001 57.928 58.000 -0.121 0.000 1.059 475 F CB 1.772 40.678 39.000 -0.156 0.000 1.128 475 F HN 0.780 nan 8.300 nan 0.000 0.475 476 R N 1.647 122.167 120.500 0.033 0.000 2.799 476 R HA 0.526 4.867 4.340 0.002 0.000 0.270 476 R C -1.924 174.326 176.300 -0.083 0.000 1.010 476 R CA -0.945 55.075 56.100 -0.134 0.000 0.916 476 R CB 1.111 31.369 30.300 -0.070 0.000 1.228 476 R HN 0.400 nan 8.270 nan 0.000 0.469 477 Y N 0.847 121.164 120.300 0.028 0.000 2.314 477 Y HA 0.203 4.754 4.550 0.002 0.000 0.334 477 Y C 0.462 176.359 175.900 -0.005 0.000 1.266 477 Y CA -0.085 58.022 58.100 0.011 0.000 1.391 477 Y CB 0.848 39.301 38.460 -0.011 0.000 1.306 477 Y HN 0.627 nan 8.280 nan 0.000 0.558 478 Q N 0.595 120.487 119.800 0.154 0.000 2.462 478 Q HA 0.645 4.986 4.340 0.002 0.000 0.285 478 Q C -3.066 172.905 176.000 -0.048 0.000 1.035 478 Q CA -2.400 53.426 55.803 0.038 0.000 0.799 478 Q CB 1.601 30.355 28.738 0.026 0.000 1.452 478 Q HN 0.308 nan 8.270 nan 0.000 0.404 479 P HA 0.078 nan 4.420 nan 0.000 0.267 479 P C -0.980 176.113 177.300 -0.346 0.000 1.200 479 P CA -0.011 62.963 63.100 -0.210 0.000 0.772 479 P CB 0.381 31.969 31.700 -0.187 0.000 0.855 480 D N 3.277 123.337 120.400 -0.567 0.000 2.389 480 D HA 0.011 4.652 4.640 0.002 0.000 0.247 480 D C -1.097 174.614 176.300 -0.982 0.000 1.128 480 D CA -0.877 52.519 54.000 -1.006 0.000 0.884 480 D CB 0.588 40.311 40.800 -1.796 0.000 1.194 480 D HN 0.306 nan 8.370 nan 0.000 0.441 481 P HA -0.085 nan 4.420 nan 0.000 0.231 481 P C 0.034 176.998 177.300 -0.560 0.000 1.158 481 P CA 0.777 63.497 63.100 -0.634 0.000 0.763 481 P CB 0.065 31.389 31.700 -0.626 0.000 0.805 482 W N 0.000 120.904 121.300 -0.659 0.000 2.388 482 W HA 0.000 4.661 4.660 0.002 0.000 0.303 482 W CA 0.000 57.111 57.345 -0.389 0.000 1.226 482 W CB 0.000 29.195 29.460 -0.442 0.000 1.126 482 W HN 0.000 nan 8.180 nan 0.000 0.535