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 3nlg_1_B DATA FIRST_RESID 69 DATA SEQUENCE KFPRVKNWEL GSITYDTLCA QSQQDGPCTP RRCLGSLVLP RXXXXXXXXX DATA SEQUENCE XPPAEQLLSQ 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 0.000 176.443 176.600 -0.262 0.000 0.988 69 K CA 0.000 56.107 56.287 -0.300 0.000 0.838 69 K CB 0.000 32.193 32.500 -0.512 0.000 1.064 70 F N 5.290 125.243 119.950 0.004 0.000 2.506 70 F HA 0.258 4.786 4.527 0.002 0.000 0.371 70 F C -1.664 174.207 175.800 0.119 0.000 1.078 70 F CA -1.967 56.055 58.000 0.037 0.000 1.195 70 F CB -0.155 38.861 39.000 0.025 0.000 1.099 70 F HN -0.090 nan 8.300 nan 0.000 0.548 71 P HA 0.111 nan 4.420 nan 0.000 0.276 71 P C -0.442 176.991 177.300 0.220 0.000 1.235 71 P CA -0.545 62.675 63.100 0.200 0.000 0.772 71 P CB 0.868 32.645 31.700 0.128 0.000 0.871 72 R N 2.426 123.015 120.500 0.149 0.000 2.389 72 R HA 0.342 4.683 4.340 0.002 0.000 0.295 72 R C -0.976 175.250 176.300 -0.123 0.000 1.075 72 R CA -0.305 55.710 56.100 -0.142 0.000 1.005 72 R CB 0.358 30.626 30.300 -0.053 0.000 0.987 72 R HN 0.280 nan 8.270 nan 0.000 0.452 73 V N 5.505 125.289 119.914 -0.217 0.000 2.409 73 V HA 0.286 4.407 4.120 0.002 0.000 0.290 73 V C -0.386 175.633 176.094 -0.124 0.000 1.017 73 V CA -0.750 61.498 62.300 -0.086 0.000 0.841 73 V CB 1.379 33.185 31.823 -0.029 0.000 1.003 73 V HN 0.718 nan 8.190 nan 0.000 0.426 74 K N 4.108 124.459 120.400 -0.082 0.000 2.182 74 K HA 0.407 4.728 4.320 0.002 0.000 0.262 74 K C -0.339 176.195 176.600 -0.110 0.000 0.957 74 K CA -0.628 55.535 56.287 -0.207 0.000 0.842 74 K CB 1.271 33.502 32.500 -0.447 0.000 1.099 74 K HN 0.710 nan 8.250 nan 0.000 0.438 75 N N 3.878 122.508 118.700 -0.117 0.000 2.434 75 N HA 0.060 4.802 4.740 0.002 0.000 0.272 75 N C -0.298 175.180 175.510 -0.052 0.000 1.040 75 N CA -0.188 52.881 53.050 0.032 0.000 0.956 75 N CB 0.525 39.049 38.487 0.061 0.000 1.108 75 N HN 0.682 nan 8.380 nan 0.000 0.481 76 W N 1.999 123.384 121.300 0.142 0.000 3.077 76 W HA 0.191 4.852 4.660 0.002 0.000 0.266 76 W C 2.078 178.647 176.519 0.084 0.000 1.300 76 W CA -0.237 57.183 57.345 0.125 0.000 1.586 76 W CB 0.305 29.868 29.460 0.172 0.000 1.103 76 W HN 0.680 nan 8.180 nan 0.000 0.652 77 E N 0.481 120.817 120.200 0.227 0.000 2.112 77 E HA -0.120 4.231 4.350 0.002 0.000 0.190 77 E C 1.642 178.261 176.600 0.031 0.000 0.979 77 E CA 1.098 57.523 56.400 0.041 0.000 0.814 77 E CB -0.125 29.555 29.700 -0.034 0.000 0.762 77 E HN 0.267 nan 8.360 nan 0.000 0.460 78 L N -1.254 119.985 121.223 0.027 0.000 2.609 78 L HA 0.331 4.672 4.340 0.002 0.000 0.230 78 L C 1.526 178.367 176.870 -0.048 0.000 1.087 78 L CA 0.391 55.228 54.840 -0.006 0.000 0.874 78 L CB 0.668 42.727 42.059 0.001 0.000 1.114 78 L HN 0.388 nan 8.230 nan 0.000 0.488 79 G N 0.713 109.452 108.800 -0.102 0.000 2.162 79 G HA2 -0.303 3.658 3.960 0.002 0.000 0.260 79 G HA3 -0.303 3.658 3.960 0.002 0.000 0.260 79 G C 0.359 175.150 174.900 -0.182 0.000 0.976 79 G CA 0.448 45.438 45.100 -0.182 0.000 0.655 79 G HN 0.451 nan 8.290 nan 0.000 0.533 80 S N -0.638 114.978 115.700 -0.140 0.000 2.610 80 S HA 0.802 5.273 4.470 0.002 0.000 0.273 80 S C -0.085 174.418 174.600 -0.161 0.000 1.274 80 S CA -0.637 57.491 58.200 -0.121 0.000 1.023 80 S CB 2.349 65.505 63.200 -0.072 0.000 0.962 80 S HN 0.608 nan 8.310 nan 0.000 0.523 81 I N 1.789 122.264 120.570 -0.159 0.000 2.533 81 I HA 0.435 4.606 4.170 0.002 0.000 0.290 81 I C 0.129 176.109 176.117 -0.227 0.000 1.056 81 I CA -0.373 60.791 61.300 -0.227 0.000 1.057 81 I CB 2.545 40.389 38.000 -0.260 0.000 1.240 81 I HN 0.984 nan 8.210 nan 0.000 0.423 82 T N 1.341 115.735 114.554 -0.268 0.000 2.910 82 T HA 0.648 4.999 4.350 0.002 0.000 0.287 82 T C -1.075 173.371 174.700 -0.423 0.000 1.050 82 T CA -0.776 61.188 62.100 -0.227 0.000 1.011 82 T CB 1.576 70.390 68.868 -0.090 0.000 1.195 82 T HN 0.269 nan 8.240 nan 0.000 0.540 83 Y N -0.133 120.158 120.300 -0.016 0.000 2.361 83 Y HA 0.423 4.974 4.550 0.002 0.000 0.337 83 Y C -0.118 175.772 175.900 -0.017 0.000 0.965 83 Y CA -1.035 57.063 58.100 -0.004 0.000 1.091 83 Y CB 1.749 40.192 38.460 -0.028 0.000 1.182 83 Y HN 0.687 nan 8.280 nan 0.000 0.450 84 D N 2.178 122.676 120.400 0.164 0.000 2.339 84 D HA 0.076 4.718 4.640 0.002 0.000 0.241 84 D C 0.721 177.085 176.300 0.106 0.000 1.183 84 D CA 0.207 54.277 54.000 0.116 0.000 0.859 84 D CB 1.270 42.153 40.800 0.138 0.000 1.067 84 D HN 0.801 nan 8.370 nan 0.000 0.484 85 T N 1.077 115.611 114.554 -0.034 0.000 3.014 85 T HA -0.046 4.305 4.350 0.002 0.000 0.250 85 T C 1.832 176.524 174.700 -0.014 0.000 1.060 85 T CA -0.275 61.721 62.100 -0.174 0.000 1.040 85 T CB 0.123 68.711 68.868 -0.467 0.000 0.971 85 T HN 0.239 nan 8.240 nan 0.000 0.497 86 L N 2.623 123.844 121.223 -0.003 0.000 2.083 86 L HA 0.025 4.366 4.340 0.002 0.000 0.209 86 L C 2.668 179.490 176.870 -0.079 0.000 1.083 86 L CA 1.299 56.154 54.840 0.023 0.000 0.752 86 L CB -1.015 41.118 42.059 0.122 0.000 0.899 86 L HN 0.677 nan 8.230 nan 0.000 0.433 87 C N -1.542 117.548 119.300 -0.349 0.000 2.409 87 C HA 0.017 4.478 4.460 0.002 0.000 0.284 87 C C 2.771 177.565 174.990 -0.327 0.000 1.354 87 C CA 0.177 58.668 59.018 -0.879 0.000 1.787 87 C CB -2.236 24.874 27.740 -1.049 0.000 1.900 87 C HN 0.571 nan 8.230 nan 0.000 0.520 88 A N 0.109 122.887 122.820 -0.069 0.000 2.125 88 A HA -0.088 4.233 4.320 0.002 0.000 0.219 88 A C 2.191 179.779 177.584 0.006 0.000 1.156 88 A CA 1.385 53.429 52.037 0.011 0.000 0.671 88 A CB -0.421 18.678 19.000 0.165 0.000 0.794 88 A HN 0.707 nan 8.150 nan 0.000 0.459 89 Q N 0.078 119.883 119.800 0.009 0.000 2.403 89 Q HA 0.104 4.445 4.340 0.002 0.000 0.203 89 Q C 0.570 176.604 176.000 0.056 0.000 0.932 89 Q CA 0.185 56.014 55.803 0.043 0.000 0.945 89 Q CB -0.335 28.441 28.738 0.064 0.000 1.045 89 Q HN 0.482 nan 8.270 nan 0.000 0.511 90 S N 1.085 116.808 115.700 0.038 0.000 2.531 90 S HA 0.065 4.537 4.470 0.002 0.000 0.279 90 S C 0.800 175.430 174.600 0.049 0.000 1.305 90 S CA -0.040 58.207 58.200 0.078 0.000 1.058 90 S CB 0.468 63.727 63.200 0.098 0.000 0.899 90 S HN 0.126 nan 8.310 nan 0.000 0.493 91 Q N 2.212 122.046 119.800 0.056 0.000 2.189 91 Q HA 0.285 4.626 4.340 0.002 0.000 0.223 91 Q C -0.438 175.584 176.000 0.036 0.000 0.828 91 Q CA -0.012 55.815 55.803 0.041 0.000 0.967 91 Q CB 0.751 29.515 28.738 0.043 0.000 1.139 91 Q HN 0.563 nan 8.270 nan 0.000 0.497 92 Q N 1.241 121.068 119.800 0.044 0.000 2.323 92 Q HA 0.250 4.592 4.340 0.002 0.000 0.271 92 Q C -1.344 174.681 176.000 0.043 0.000 1.048 92 Q CA -0.328 55.497 55.803 0.037 0.000 0.792 92 Q CB 1.838 30.594 28.738 0.030 0.000 1.280 92 Q HN 0.052 nan 8.270 nan 0.000 0.441 93 D N 1.594 122.013 120.400 0.032 0.000 2.389 93 D HA 0.331 4.972 4.640 0.002 0.000 0.247 93 D C 0.462 176.784 176.300 0.037 0.000 1.128 93 D CA 0.291 54.311 54.000 0.033 0.000 0.884 93 D CB 1.111 41.925 40.800 0.023 0.000 1.194 93 D HN 0.642 nan 8.370 nan 0.000 0.441 94 G N 1.433 110.260 108.800 0.045 0.000 2.510 94 G HA2 0.321 4.282 3.960 0.002 0.000 0.280 94 G HA3 0.321 4.282 3.960 0.002 0.000 0.280 94 G C -1.432 173.488 174.900 0.034 0.000 1.386 94 G CA -0.563 44.562 45.100 0.042 0.000 1.047 94 G HN 0.359 nan 8.290 nan 0.000 0.527 95 P HA 0.195 nan 4.420 nan 0.000 0.252 95 P C 0.241 177.556 177.300 0.026 0.000 1.218 95 P CA -0.107 63.010 63.100 0.029 0.000 0.807 95 P CB 0.164 31.883 31.700 0.031 0.000 1.072 96 C N 0.900 120.218 119.300 0.030 0.000 2.534 96 C HA 0.595 5.056 4.460 0.002 0.000 0.385 96 C C 1.092 176.093 174.990 0.019 0.000 1.264 96 C CA 0.071 59.104 59.018 0.025 0.000 2.342 96 C CB 0.694 28.452 27.740 0.030 0.000 2.564 96 C HN 0.376 nan 8.230 nan 0.000 0.603 97 T N -1.464 113.098 114.554 0.013 0.000 2.865 97 T HA 0.464 4.815 4.350 0.002 0.000 0.294 97 T C -2.374 172.330 174.700 0.006 0.000 1.119 97 T CA -1.163 60.942 62.100 0.008 0.000 1.007 97 T CB 1.287 70.159 68.868 0.006 0.000 1.225 97 T HN 0.295 nan 8.240 nan 0.000 0.515 98 P HA 0.010 nan 4.420 nan 0.000 0.219 98 P C 1.485 178.785 177.300 0.000 0.000 1.146 98 P CA 0.667 63.768 63.100 0.000 0.000 0.808 98 P CB 0.068 31.766 31.700 -0.003 0.000 0.779 99 R N 0.122 120.622 120.500 0.000 0.000 2.090 99 R HA -0.057 4.284 4.340 0.002 0.000 0.228 99 R C 0.585 176.886 176.300 0.000 0.000 1.110 99 R CA 0.917 57.017 56.100 -0.000 0.000 0.973 99 R CB 0.117 30.417 30.300 0.000 0.000 0.869 99 R HN 0.068 nan 8.270 nan 0.000 0.440 100 R N -0.022 120.479 120.500 0.003 0.000 2.594 100 R HA 0.153 4.494 4.340 0.002 0.000 0.265 100 R C -1.860 174.444 176.300 0.007 0.000 1.070 100 R CA -0.724 55.378 56.100 0.003 0.000 0.909 100 R CB 0.085 30.387 30.300 0.003 0.000 1.243 100 R HN 0.092 nan 8.270 nan 0.000 0.455 101 C N 3.735 123.039 119.300 0.006 0.000 2.415 101 C HA 0.536 4.997 4.460 0.002 0.000 0.369 101 C C 0.314 175.315 174.990 0.017 0.000 1.279 101 C CA -0.495 58.530 59.018 0.012 0.000 1.886 101 C CB -0.508 27.235 27.740 0.005 0.000 2.468 101 C HN 0.663 nan 8.230 nan 0.000 0.553 102 L N 6.149 127.387 121.223 0.026 0.000 3.168 102 L HA 0.336 4.677 4.340 0.002 0.000 0.277 102 L C 2.023 178.922 176.870 0.047 0.000 1.245 102 L CA 0.645 55.504 54.840 0.033 0.000 1.035 102 L CB -0.261 41.816 42.059 0.028 0.000 1.399 102 L HN 1.040 nan 8.230 nan 0.000 0.580 103 G N -0.441 108.390 108.800 0.051 0.000 2.501 103 G HA2 -0.247 3.714 3.960 0.002 0.000 0.220 103 G HA3 -0.247 3.714 3.960 0.002 0.000 0.220 103 G C 1.419 176.380 174.900 0.102 0.000 1.114 103 G CA 1.159 46.302 45.100 0.071 0.000 0.757 103 G HN 0.506 nan 8.290 nan 0.000 0.559 104 S N -0.336 115.423 115.700 0.098 0.000 2.556 104 S HA 0.352 4.824 4.470 0.002 0.000 0.216 104 S C 0.827 175.509 174.600 0.136 0.000 0.970 104 S CA -0.620 57.660 58.200 0.134 0.000 0.912 104 S CB -0.165 63.098 63.200 0.106 0.000 0.790 104 S HN 0.157 nan 8.310 nan 0.000 0.504 105 L N 1.659 122.944 121.223 0.103 0.000 2.397 105 L HA 0.295 4.636 4.340 0.002 0.000 0.271 105 L C 1.428 178.369 176.870 0.118 0.000 1.148 105 L CA -0.646 54.248 54.840 0.091 0.000 0.825 105 L CB 0.870 42.961 42.059 0.054 0.000 1.117 105 L HN 0.003 nan 8.230 nan 0.000 0.456 106 V N 3.435 123.423 119.914 0.123 0.000 2.302 106 V HA -0.076 4.046 4.120 0.002 0.000 0.243 106 V C 0.714 176.824 176.094 0.027 0.000 1.036 106 V CA 1.113 63.503 62.300 0.150 0.000 1.020 106 V CB -0.152 31.771 31.823 0.167 0.000 0.657 106 V HN 0.520 nan 8.190 nan 0.000 0.453 107 L N 1.554 122.757 121.223 -0.033 0.000 2.318 107 L HA 0.515 4.856 4.340 0.002 0.000 0.277 107 L C -2.696 174.170 176.870 -0.007 0.000 1.008 107 L CA -1.454 53.344 54.840 -0.069 0.000 0.846 107 L CB 0.939 42.893 42.059 -0.176 0.000 1.220 107 L HN 0.129 nan 8.230 nan 0.000 0.423 108 P HA 0.379 nan 4.420 nan 0.000 0.286 108 P C -0.509 176.800 177.300 0.015 0.000 1.261 108 P CA -0.782 62.330 63.100 0.020 0.000 0.821 108 P CB 0.809 32.526 31.700 0.029 0.000 1.013 121 P HA 0.517 nan 4.420 nan 0.000 0.285 121 P C 0.348 177.653 177.300 0.009 0.000 1.259 121 P CA -0.417 62.687 63.100 0.006 0.000 0.794 121 P CB 0.773 32.476 31.700 0.004 0.000 0.940 122 A N 3.222 126.048 122.820 0.010 0.000 1.940 122 A HA -0.283 4.038 4.320 0.002 0.000 0.221 122 A C 1.894 179.483 177.584 0.008 0.000 1.190 122 A CA 2.092 54.136 52.037 0.011 0.000 0.647 122 A CB -0.806 18.200 19.000 0.010 0.000 0.821 122 A HN 0.746 nan 8.150 nan 0.000 0.457 123 E N -0.206 119.997 120.200 0.006 0.000 2.152 123 E HA -0.228 4.124 4.350 0.002 0.000 0.192 123 E C 1.830 178.435 176.600 0.008 0.000 0.983 123 E CA 1.481 57.883 56.400 0.003 0.000 0.818 123 E CB -0.579 29.122 29.700 0.002 0.000 0.758 123 E HN 0.728 nan 8.360 nan 0.000 0.467 124 Q N 0.669 120.476 119.800 0.011 0.000 2.046 124 Q HA -0.044 4.297 4.340 0.002 0.000 0.200 124 Q C 2.277 178.291 176.000 0.024 0.000 0.975 124 Q CA 1.364 57.176 55.803 0.016 0.000 0.836 124 Q CB -0.301 28.445 28.738 0.013 0.000 0.896 124 Q HN 0.265 nan 8.270 nan 0.000 0.428 125 L N 0.235 121.474 121.223 0.027 0.000 2.012 125 L HA -0.152 4.189 4.340 0.002 0.000 0.210 125 L C 1.964 178.857 176.870 0.037 0.000 1.073 125 L CA 1.540 56.409 54.840 0.049 0.000 0.748 125 L CB -0.770 41.327 42.059 0.063 0.000 0.891 125 L HN 0.298 nan 8.230 nan 0.000 0.431 126 L N -0.513 120.713 121.223 0.005 0.000 2.079 126 L HA -0.188 4.153 4.340 0.002 0.000 0.210 126 L C 2.696 179.556 176.870 -0.017 0.000 1.081 126 L CA 2.185 57.005 54.840 -0.034 0.000 0.752 126 L CB -0.881 41.159 42.059 -0.031 0.000 0.896 126 L HN 0.659 nan 8.230 nan 0.000 0.433 127 S N -2.032 113.674 115.700 0.010 0.000 2.425 127 S HA -0.145 4.326 4.470 0.002 0.000 0.225 127 S C 1.848 176.480 174.600 0.055 0.000 1.024 127 S CA 0.649 58.864 58.200 0.025 0.000 0.951 127 S CB -0.415 62.799 63.200 0.022 0.000 0.796 127 S HN 0.644 nan 8.310 nan 0.000 0.498 128 Q N 1.003 120.842 119.800 0.065 0.000 2.124 128 Q HA 0.049 4.390 4.340 0.002 0.000 0.202 128 Q C 2.585 178.680 176.000 0.158 0.000 0.977 128 Q CA 1.441 57.305 55.803 0.101 0.000 0.850 128 Q CB -0.516 28.272 28.738 0.084 0.000 0.901 128 Q HN 0.784 nan 8.270 nan 0.000 0.429 129 A N 1.404 124.294 122.820 0.117 0.000 1.858 129 A HA -0.211 4.110 4.320 0.002 0.000 0.216 129 A C 2.012 179.680 177.584 0.139 0.000 1.190 129 A CA 1.381 53.483 52.037 0.109 0.000 0.617 129 A CB -0.427 18.413 19.000 -0.268 0.000 0.827 129 A HN 0.213 nan 8.150 nan 0.000 0.443 130 R N -0.460 120.078 120.500 0.063 0.000 2.080 130 R HA -0.197 4.144 4.340 0.002 0.000 0.236 130 R C 2.086 178.472 176.300 0.142 0.000 1.137 130 R CA 1.784 57.934 56.100 0.083 0.000 0.943 130 R CB -0.606 29.716 30.300 0.037 0.000 0.846 130 R HN 0.714 nan 8.270 nan 0.000 0.431 131 D N 0.079 120.566 120.400 0.146 0.000 2.133 131 D HA -0.227 4.414 4.640 0.002 0.000 0.195 131 D C 1.646 178.071 176.300 0.208 0.000 0.997 131 D CA 1.217 55.311 54.000 0.156 0.000 0.840 131 D CB -0.095 40.791 40.800 0.143 0.000 0.947 131 D HN 0.200 nan 8.370 nan 0.000 0.452 132 F N 0.555 120.595 119.950 0.150 0.000 2.146 132 F HA -0.034 4.494 4.527 0.002 0.000 0.298 132 F C 1.947 177.894 175.800 0.245 0.000 1.096 132 F CA 0.907 59.032 58.000 0.207 0.000 1.275 132 F CB -0.137 38.986 39.000 0.205 0.000 1.008 132 F HN -0.027 nan 8.300 nan 0.000 0.480 133 I N 1.069 121.702 120.570 0.105 0.000 2.286 133 I HA -0.296 3.875 4.170 0.002 0.000 0.248 133 I C 1.958 178.118 176.117 0.071 0.000 1.115 133 I CA 1.132 62.483 61.300 0.086 0.000 1.392 133 I CB -1.607 36.550 38.000 0.261 0.000 1.065 133 I HN 0.255 nan 8.210 nan 0.000 0.418 134 N N 0.997 119.758 118.700 0.102 0.000 2.084 134 N HA -0.195 4.546 4.740 0.002 0.000 0.190 134 N C 1.820 177.272 175.510 -0.096 0.000 1.030 134 N CA 1.165 54.244 53.050 0.048 0.000 0.849 134 N CB -0.354 38.211 38.487 0.130 0.000 1.012 134 N HN 0.514 nan 8.380 nan 0.000 0.423 135 Q N -0.528 119.228 119.800 -0.073 0.000 2.135 135 Q HA -0.185 4.156 4.340 0.002 0.000 0.204 135 Q C 1.795 177.548 176.000 -0.413 0.000 0.981 135 Q CA 1.231 56.993 55.803 -0.069 0.000 0.856 135 Q CB -0.265 28.579 28.738 0.177 0.000 0.902 135 Q HN 0.477 nan 8.270 nan 0.000 0.425 136 Y N 0.024 119.861 120.300 -0.771 0.000 2.163 136 Y HA -0.273 4.279 4.550 0.002 0.000 0.288 136 Y C 1.656 177.017 175.900 -0.898 0.000 1.136 136 Y CA 1.521 58.900 58.100 -1.201 0.000 1.147 136 Y CB -0.419 37.437 38.460 -1.006 0.000 0.987 136 Y HN 0.053 nan 8.280 nan 0.000 0.509 137 Y N -0.593 119.249 120.300 -0.764 0.000 2.352 137 Y HA -0.165 4.386 4.550 0.002 0.000 0.292 137 Y C 2.844 178.404 175.900 -0.567 0.000 1.136 137 Y CA 1.506 59.158 58.100 -0.746 0.000 1.227 137 Y CB -0.610 37.340 38.460 -0.849 0.000 0.991 137 Y HN 0.079 nan 8.280 nan 0.000 0.545 138 S N -0.458 115.033 115.700 -0.348 0.000 2.359 138 S HA -0.256 4.216 4.470 0.002 0.000 0.224 138 S C 2.358 176.786 174.600 -0.286 0.000 1.035 138 S CA 1.630 59.688 58.200 -0.237 0.000 1.018 138 S CB -0.664 62.448 63.200 -0.147 0.000 0.876 138 S HN 0.658 nan 8.310 nan 0.000 0.448 139 S N 2.106 117.536 115.700 -0.449 0.000 2.400 139 S HA -0.114 4.357 4.470 0.002 0.000 0.232 139 S C 1.621 176.001 174.600 -0.366 0.000 1.025 139 S CA 1.370 59.339 58.200 -0.385 0.000 0.993 139 S CB -0.780 62.053 63.200 -0.612 0.000 0.808 139 S HN 0.720 nan 8.310 nan 0.000 0.478 140 I N -2.781 117.471 120.570 -0.530 0.000 3.904 140 I HA 0.378 4.549 4.170 0.002 0.000 0.333 140 I C -0.127 175.840 176.117 -0.250 0.000 1.361 140 I CA -0.500 60.557 61.300 -0.405 0.000 1.116 140 I CB -0.079 37.578 38.000 -0.573 0.000 1.028 140 I HN -0.052 nan 8.210 nan 0.000 0.398 141 K N 1.078 121.353 120.400 -0.208 0.000 3.088 141 K HA -0.176 4.145 4.320 0.002 0.000 0.273 141 K C 0.146 176.697 176.600 -0.082 0.000 1.111 141 K CA 0.524 56.739 56.287 -0.119 0.000 0.803 141 K CB -1.823 30.626 32.500 -0.084 0.000 1.226 141 K HN 0.525 nan 8.250 nan 0.000 0.485 142 R N 0.448 120.899 120.500 -0.082 0.000 2.586 142 R HA 0.122 4.464 4.340 0.002 0.000 0.336 142 R C 0.046 176.375 176.300 0.048 0.000 1.060 142 R CA -0.194 55.918 56.100 0.020 0.000 1.079 142 R CB 0.658 31.021 30.300 0.105 0.000 1.317 142 R HN 0.127 nan 8.270 nan 0.000 0.568 143 S N -0.037 115.657 115.700 -0.009 0.000 2.546 143 S HA 0.237 4.708 4.470 0.002 0.000 0.290 143 S C 1.275 175.951 174.600 0.127 0.000 1.262 143 S CA 1.313 59.530 58.200 0.028 0.000 1.083 143 S CB 0.201 63.397 63.200 -0.006 0.000 0.859 143 S HN 0.739 nan 8.310 nan 0.000 0.495 144 G N 3.214 112.208 108.800 0.324 0.000 2.199 144 G HA2 -0.298 3.663 3.960 0.002 0.000 0.254 144 G HA3 -0.298 3.663 3.960 0.002 0.000 0.254 144 G C 0.368 175.268 174.900 0.001 0.000 0.982 144 G CA 0.403 45.554 45.100 0.084 0.000 0.632 144 G HN 1.313 nan 8.290 nan 0.000 0.529 145 S N -0.542 115.171 115.700 0.023 0.000 2.634 145 S HA 0.442 4.913 4.470 0.002 0.000 0.254 145 S C 1.332 175.900 174.600 -0.053 0.000 1.299 145 S CA 0.688 58.883 58.200 -0.010 0.000 0.974 145 S CB 0.825 64.037 63.200 0.020 0.000 1.001 145 S HN 0.208 nan 8.310 nan 0.000 0.584 146 Q N 0.054 119.833 119.800 -0.034 0.000 2.123 146 Q HA -0.009 4.332 4.340 0.002 0.000 0.199 146 Q C 2.623 178.594 176.000 -0.048 0.000 0.966 146 Q CA 1.528 57.305 55.803 -0.043 0.000 0.845 146 Q CB -1.019 27.709 28.738 -0.018 0.000 0.907 146 Q HN 0.882 nan 8.270 nan 0.000 0.439 147 A N 0.295 123.109 122.820 -0.010 0.000 1.908 147 A HA -0.245 4.076 4.320 0.002 0.000 0.218 147 A C 1.914 179.369 177.584 -0.214 0.000 1.181 147 A CA 1.854 53.910 52.037 0.032 0.000 0.627 147 A CB -0.960 18.178 19.000 0.231 0.000 0.818 147 A HN 0.546 nan 8.150 nan 0.000 0.445 148 H N -1.150 117.487 119.070 -0.722 0.000 2.326 148 H HA -0.109 4.448 4.556 0.002 0.000 0.301 148 H C 2.063 177.082 175.328 -0.515 0.000 1.081 148 H CA 1.128 56.449 56.048 -1.211 0.000 1.334 148 H CB 0.135 29.333 29.762 -0.939 0.000 1.385 148 H HN 0.390 nan 8.280 nan 0.000 0.504 149 E N 0.897 120.909 120.200 -0.314 0.000 2.038 149 E HA -0.173 4.178 4.350 0.002 0.000 0.195 149 E C 2.106 178.608 176.600 -0.163 0.000 1.000 149 E CA 1.282 57.520 56.400 -0.270 0.000 0.803 149 E CB -0.184 29.407 29.700 -0.181 0.000 0.750 149 E HN 0.679 nan 8.360 nan 0.000 0.448 150 E N 0.047 120.187 120.200 -0.100 0.000 2.208 150 E HA -0.142 4.209 4.350 0.002 0.000 0.193 150 E C 2.118 178.715 176.600 -0.006 0.000 0.988 150 E CA 0.501 56.877 56.400 -0.040 0.000 0.828 150 E CB 0.013 29.707 29.700 -0.010 0.000 0.763 150 E HN -0.064 nan 8.360 nan 0.000 0.478 151 R N 1.151 121.655 120.500 0.006 0.000 2.090 151 R HA -0.043 4.298 4.340 0.002 0.000 0.228 151 R C 1.974 178.310 176.300 0.060 0.000 1.110 151 R CA 0.921 57.075 56.100 0.090 0.000 0.973 151 R CB -0.370 30.067 30.300 0.230 0.000 0.869 151 R HN 0.122 nan 8.270 nan 0.000 0.440 152 L N 0.323 121.546 121.223 -0.001 0.000 2.012 152 L HA -0.226 4.115 4.340 0.002 0.000 0.210 152 L C 2.552 179.396 176.870 -0.044 0.000 1.073 152 L CA 1.793 56.613 54.840 -0.034 0.000 0.748 152 L CB -0.504 41.490 42.059 -0.108 0.000 0.891 152 L HN 0.336 nan 8.230 nan 0.000 0.431 153 Q N -0.296 119.477 119.800 -0.045 0.000 2.096 153 Q HA -0.256 4.085 4.340 0.002 0.000 0.204 153 Q C 2.137 178.133 176.000 -0.008 0.000 0.982 153 Q CA 1.694 57.478 55.803 -0.031 0.000 0.850 153 Q CB -0.162 28.558 28.738 -0.030 0.000 0.901 153 Q HN 0.538 nan 8.270 nan 0.000 0.422 154 E N -0.056 120.152 120.200 0.014 0.000 2.085 154 E HA -0.178 4.173 4.350 0.002 0.000 0.194 154 E C 2.130 178.754 176.600 0.039 0.000 0.994 154 E CA 1.375 57.801 56.400 0.042 0.000 0.801 154 E CB 0.008 29.753 29.700 0.075 0.000 0.743 154 E HN 0.143 nan 8.360 nan 0.000 0.453 155 V N 1.936 121.849 119.914 -0.003 0.000 2.295 155 V HA -0.259 3.862 4.120 0.002 0.000 0.246 155 V C 2.164 178.190 176.094 -0.114 0.000 1.049 155 V CA 1.877 64.106 62.300 -0.117 0.000 1.024 155 V CB -0.504 31.158 31.823 -0.269 0.000 0.648 155 V HN 0.260 nan 8.190 nan 0.000 0.447 156 E N 0.554 120.707 120.200 -0.078 0.000 2.085 156 E HA -0.233 4.118 4.350 0.002 0.000 0.194 156 E C 2.356 178.944 176.600 -0.019 0.000 0.994 156 E CA 1.464 57.833 56.400 -0.053 0.000 0.801 156 E CB -0.399 29.276 29.700 -0.043 0.000 0.743 156 E HN 0.596 nan 8.360 nan 0.000 0.453 157 A N 1.623 124.441 122.820 -0.003 0.000 1.908 157 A HA -0.256 4.065 4.320 0.002 0.000 0.218 157 A C 2.077 179.683 177.584 0.037 0.000 1.181 157 A CA 1.753 53.801 52.037 0.017 0.000 0.627 157 A CB -0.466 18.549 19.000 0.024 0.000 0.818 157 A HN 0.232 nan 8.150 nan 0.000 0.445 158 E N -0.610 119.624 120.200 0.056 0.000 2.072 158 E HA -0.082 4.269 4.350 0.002 0.000 0.190 158 E C 1.948 178.601 176.600 0.087 0.000 0.982 158 E CA 1.088 57.547 56.400 0.098 0.000 0.803 158 E CB -0.036 29.767 29.700 0.172 0.000 0.755 158 E HN 0.342 nan 8.360 nan 0.000 0.453 159 V N 1.107 121.055 119.914 0.057 0.000 2.358 159 V HA -0.248 3.873 4.120 0.002 0.000 0.246 159 V C 2.365 178.479 176.094 0.033 0.000 1.047 159 V CA 1.712 64.041 62.300 0.048 0.000 1.035 159 V CB -0.665 31.165 31.823 0.011 0.000 0.658 159 V HN 0.373 nan 8.190 nan 0.000 0.452 160 A N -0.283 122.549 122.820 0.020 0.000 1.908 160 A HA -0.227 4.094 4.320 0.002 0.000 0.218 160 A C 2.467 180.066 177.584 0.024 0.000 1.181 160 A CA 2.530 54.577 52.037 0.016 0.000 0.627 160 A CB -0.598 18.408 19.000 0.010 0.000 0.818 160 A HN 0.534 nan 8.150 nan 0.000 0.445 161 S N -1.308 114.412 115.700 0.034 0.000 2.388 161 S HA -0.052 4.419 4.470 0.002 0.000 0.223 161 S C 1.962 176.587 174.600 0.042 0.000 1.034 161 S CA 1.656 59.878 58.200 0.037 0.000 0.963 161 S CB -0.173 63.053 63.200 0.043 0.000 0.827 161 S HN 0.892 nan 8.310 nan 0.000 0.481 162 T N -2.556 112.030 114.554 0.053 0.000 3.003 162 T HA 0.442 4.793 4.350 0.002 0.000 0.261 162 T C 1.425 176.153 174.700 0.047 0.000 1.003 162 T CA 0.821 62.956 62.100 0.058 0.000 0.917 162 T CB 0.415 69.334 68.868 0.086 0.000 1.084 162 T HN 0.510 nan 8.240 nan 0.000 0.522 163 G N 0.505 109.331 108.800 0.043 0.000 2.175 163 G HA2 -0.226 3.735 3.960 0.002 0.000 0.265 163 G HA3 -0.226 3.735 3.960 0.002 0.000 0.265 163 G C 0.189 175.112 174.900 0.038 0.000 0.979 163 G CA 0.776 45.897 45.100 0.035 0.000 0.663 163 G HN 1.021 nan 8.290 nan 0.000 0.533 164 T N -1.659 112.926 114.554 0.052 0.000 2.671 164 T HA 0.717 5.068 4.350 0.002 0.000 0.300 164 T C -1.027 173.740 174.700 0.111 0.000 1.238 164 T CA 0.361 62.482 62.100 0.034 0.000 1.020 164 T CB 1.555 70.364 68.868 -0.099 0.000 1.503 164 T HN 1.493 nan 8.240 nan 0.000 0.497 165 Y N -0.766 119.389 120.300 -0.241 0.000 2.840 165 Y HA 0.835 5.386 4.550 0.002 0.000 0.324 165 Y C -1.647 173.928 175.900 -0.542 0.000 1.378 165 Y CA -1.179 56.789 58.100 -0.219 0.000 1.077 165 Y CB 0.710 39.147 38.460 -0.038 0.000 1.361 165 Y HN 0.799 nan 8.280 nan 0.000 0.459 166 H N 0.232 119.270 119.070 -0.053 0.000 2.768 166 H HA 0.666 5.223 4.556 0.002 0.000 0.371 166 H C -1.152 174.181 175.328 0.008 0.000 1.151 166 H CA -0.819 55.153 56.048 -0.128 0.000 1.165 166 H CB 2.033 31.790 29.762 -0.008 0.000 1.722 166 H HN 0.708 nan 8.280 nan 0.000 0.543 167 L N 2.488 123.758 121.223 0.077 0.000 2.375 167 L HA 0.430 4.771 4.340 0.002 0.000 0.271 167 L C 0.380 177.317 176.870 0.111 0.000 1.107 167 L CA -0.985 53.935 54.840 0.133 0.000 0.806 167 L CB 0.480 42.589 42.059 0.084 0.000 1.146 167 L HN 0.407 nan 8.230 nan 0.000 0.447 168 R N 1.374 121.923 120.500 0.081 0.000 2.531 168 R HA 0.058 4.399 4.340 0.002 0.000 0.273 168 R C 0.895 177.183 176.300 -0.020 0.000 1.070 168 R CA -0.312 55.804 56.100 0.026 0.000 1.112 168 R CB 0.570 30.875 30.300 0.008 0.000 1.049 168 R HN 0.674 nan 8.270 nan 0.000 0.508 169 E N 1.306 121.493 120.200 -0.022 0.000 2.086 169 E HA -0.258 4.094 4.350 0.002 0.000 0.200 169 E C 1.349 177.921 176.600 -0.048 0.000 1.012 169 E CA 2.353 58.729 56.400 -0.041 0.000 0.812 169 E CB 0.186 29.867 29.700 -0.031 0.000 0.743 169 E HN 0.685 nan 8.360 nan 0.000 0.453 170 S N 0.060 115.729 115.700 -0.051 0.000 2.382 170 S HA -0.197 4.275 4.470 0.002 0.000 0.228 170 S C 1.797 176.342 174.600 -0.091 0.000 1.027 170 S CA 1.301 59.483 58.200 -0.031 0.000 0.991 170 S CB -0.314 62.898 63.200 0.020 0.000 0.823 170 S HN 0.320 nan 8.310 nan 0.000 0.469 171 E N 0.981 121.009 120.200 -0.286 0.000 2.051 171 E HA -0.070 4.281 4.350 0.002 0.000 0.192 171 E C 2.043 178.742 176.600 0.165 0.000 0.991 171 E CA 1.155 57.392 56.400 -0.270 0.000 0.799 171 E CB -0.349 29.238 29.700 -0.189 0.000 0.748 171 E HN 0.392 nan 8.360 nan 0.000 0.449 172 L N 0.707 121.950 121.223 0.034 0.000 2.043 172 L HA -0.201 4.140 4.340 0.002 0.000 0.212 172 L C 2.184 179.040 176.870 -0.024 0.000 1.075 172 L CA 1.390 56.198 54.840 -0.054 0.000 0.752 172 L CB -0.252 41.710 42.059 -0.162 0.000 0.891 172 L HN -0.017 nan 8.230 nan 0.000 0.432 173 V N -0.766 119.160 119.914 0.019 0.000 2.295 173 V HA -0.308 3.814 4.120 0.002 0.000 0.246 173 V C 2.276 178.455 176.094 0.143 0.000 1.049 173 V CA 2.059 64.382 62.300 0.038 0.000 1.024 173 V CB -0.917 30.924 31.823 0.030 0.000 0.648 173 V HN 0.568 nan 8.190 nan 0.000 0.447 174 F N 2.165 122.183 119.950 0.112 0.000 2.134 174 F HA -0.053 4.475 4.527 0.002 0.000 0.299 174 F C 2.140 178.075 175.800 0.225 0.000 1.097 174 F CA 1.742 59.862 58.000 0.201 0.000 1.264 174 F CB -0.848 38.334 39.000 0.304 0.000 1.001 174 F HN 0.122 nan 8.300 nan 0.000 0.479 175 G N -0.239 108.640 108.800 0.132 0.000 2.402 175 G HA2 -0.182 3.779 3.960 0.002 0.000 0.216 175 G HA3 -0.182 3.779 3.960 0.002 0.000 0.216 175 G C 1.814 176.601 174.900 -0.189 0.000 1.162 175 G CA 0.759 45.843 45.100 -0.025 0.000 0.777 175 G HN 0.631 nan 8.290 nan 0.000 0.539 176 A N 0.944 123.681 122.820 -0.137 0.000 1.902 176 A HA 0.011 4.333 4.320 0.002 0.000 0.217 176 A C 2.298 179.880 177.584 -0.002 0.000 1.181 176 A CA 1.907 53.869 52.037 -0.124 0.000 0.623 176 A CB -0.333 18.618 19.000 -0.082 0.000 0.818 176 A HN 0.373 nan 8.150 nan 0.000 0.443 177 K N -1.094 119.340 120.400 0.057 0.000 2.148 177 K HA -0.155 4.166 4.320 0.002 0.000 0.204 177 K C 2.285 178.968 176.600 0.138 0.000 1.050 177 K CA 1.480 57.908 56.287 0.235 0.000 0.942 177 K CB -0.081 32.593 32.500 0.291 0.000 0.724 177 K HN 0.408 nan 8.250 nan 0.000 0.446 178 Q N 0.516 120.219 119.800 -0.163 0.000 2.137 178 Q HA 0.024 4.365 4.340 0.002 0.000 0.198 178 Q C 1.864 177.731 176.000 -0.222 0.000 0.960 178 Q CA 1.395 57.003 55.803 -0.326 0.000 0.847 178 Q CB -0.114 28.270 28.738 -0.591 0.000 0.915 178 Q HN 0.315 nan 8.270 nan 0.000 0.448 179 A N -0.523 122.163 122.820 -0.222 0.000 1.902 179 A HA -0.192 4.130 4.320 0.002 0.000 0.217 179 A C 1.808 179.423 177.584 0.052 0.000 1.181 179 A CA 1.486 53.337 52.037 -0.310 0.000 0.623 179 A CB -1.125 17.348 19.000 -0.878 0.000 0.818 179 A HN 0.670 nan 8.150 nan 0.000 0.443 180 W N 0.913 122.231 121.300 0.029 0.000 2.378 180 W HA -0.134 4.527 4.660 0.002 0.000 0.313 180 W C 2.372 178.869 176.519 -0.037 0.000 1.197 180 W CA 1.545 58.939 57.345 0.082 0.000 1.304 180 W CB -0.819 28.680 29.460 0.064 0.000 1.148 180 W HN 0.372 nan 8.180 nan 0.000 0.494 181 R N 0.297 120.745 120.500 -0.086 0.000 2.119 181 R HA -0.228 4.113 4.340 0.002 0.000 0.246 181 R C 1.558 177.701 176.300 -0.262 0.000 1.146 181 R CA 2.005 57.827 56.100 -0.464 0.000 0.962 181 R CB -0.670 29.047 30.300 -0.971 0.000 0.863 181 R HN 0.132 nan 8.270 nan 0.000 0.442 182 N N 0.072 118.676 118.700 -0.161 0.000 2.398 182 N HA 0.026 4.767 4.740 0.002 0.000 0.188 182 N C -0.457 175.012 175.510 -0.069 0.000 1.122 182 N CA 0.629 53.603 53.050 -0.126 0.000 0.866 182 N CB 0.524 38.936 38.487 -0.125 0.000 0.970 182 N HN 0.186 nan 8.380 nan 0.000 0.462 183 A N 1.948 124.779 122.820 0.018 0.000 2.475 183 A HA 0.265 4.586 4.320 0.002 0.000 0.293 183 A C -1.305 176.272 177.584 -0.011 0.000 1.252 183 A CA -0.981 51.077 52.037 0.035 0.000 0.920 183 A CB 0.338 19.418 19.000 0.133 0.000 1.125 183 A HN -0.004 nan 8.150 nan 0.000 0.528 184 P HA -0.101 nan 4.420 nan 0.000 0.222 184 P C 1.076 178.341 177.300 -0.057 0.000 1.147 184 P CA 1.054 64.109 63.100 -0.074 0.000 0.790 184 P CB 0.172 31.794 31.700 -0.129 0.000 0.780 185 R N -2.059 118.379 120.500 -0.102 0.000 2.317 185 R HA 0.142 4.484 4.340 0.002 0.000 0.208 185 R C 0.299 176.627 176.300 0.048 0.000 0.914 185 R CA -0.109 55.950 56.100 -0.068 0.000 1.060 185 R CB -0.407 29.663 30.300 -0.382 0.000 1.015 185 R HN 0.185 nan 8.270 nan 0.000 0.498 186 C N 0.458 119.768 119.300 0.016 0.000 2.285 186 C HA 0.247 4.708 4.460 0.002 0.000 0.335 186 C C 1.813 176.755 174.990 -0.079 0.000 1.267 186 C CA -0.660 58.386 59.018 0.046 0.000 1.762 186 C CB 0.717 28.561 27.740 0.172 0.000 2.365 186 C HN 0.268 nan 8.230 nan 0.000 0.527 187 V N 5.927 125.751 119.914 -0.149 0.000 3.541 187 V HA 0.228 4.349 4.120 0.002 0.000 0.267 187 V C 1.791 177.877 176.094 -0.015 0.000 1.213 187 V CA 1.894 63.989 62.300 -0.341 0.000 1.149 187 V CB -0.051 31.599 31.823 -0.288 0.000 0.822 187 V HN 1.084 nan 8.190 nan 0.000 0.462 188 G N -0.629 108.213 108.800 0.070 0.000 3.314 188 G HA2 0.027 3.988 3.960 0.002 0.000 0.238 188 G HA3 0.027 3.988 3.960 0.002 0.000 0.238 188 G C 1.262 176.196 174.900 0.056 0.000 1.184 188 G CA -0.318 44.848 45.100 0.110 0.000 0.806 188 G HN 0.417 nan 8.290 nan 0.000 0.536 189 R N -0.339 120.112 120.500 -0.081 0.000 2.316 189 R HA 0.160 4.501 4.340 0.002 0.000 0.202 189 R C 1.995 177.847 176.300 -0.747 0.000 1.029 189 R CA 0.042 55.804 56.100 -0.564 0.000 1.018 189 R CB -0.116 29.857 30.300 -0.545 0.000 0.888 189 R HN 0.446 nan 8.270 nan 0.000 0.471 190 I N 0.881 121.210 120.570 -0.403 0.000 2.567 190 I HA -0.251 3.920 4.170 0.002 0.000 0.257 190 I C 1.484 177.507 176.117 -0.156 0.000 1.184 190 I CA 1.245 62.467 61.300 -0.130 0.000 1.451 190 I CB 0.188 38.222 38.000 0.057 0.000 1.089 190 I HN 0.157 nan 8.210 nan 0.000 0.441 191 Q N 0.408 120.051 119.800 -0.263 0.000 2.403 191 Q HA -0.109 4.232 4.340 0.002 0.000 0.203 191 Q C 1.660 177.277 176.000 -0.637 0.000 0.932 191 Q CA 0.519 56.167 55.803 -0.259 0.000 0.945 191 Q CB -0.235 28.518 28.738 0.026 0.000 1.045 191 Q HN 0.790 nan 8.270 nan 0.000 0.511 192 W N -0.026 120.627 121.300 -1.078 0.000 2.313 192 W HA -0.139 4.522 4.660 0.002 0.000 0.293 192 W C 1.191 177.453 176.519 -0.428 0.000 1.216 192 W CA 1.201 57.766 57.345 -1.300 0.000 1.223 192 W CB -1.334 27.556 29.460 -0.951 0.000 1.138 192 W HN 0.096 nan 8.180 nan 0.000 0.535 193 G N 1.060 109.252 108.800 -1.012 0.000 2.848 193 G HA2 -0.122 3.839 3.960 0.002 0.000 0.208 193 G HA3 -0.122 3.839 3.960 0.002 0.000 0.208 193 G C 0.697 175.424 174.900 -0.289 0.000 1.152 193 G CA -0.181 44.433 45.100 -0.809 0.000 0.789 193 G HN 0.227 nan 8.290 nan 0.000 0.531 194 K N 0.285 120.608 120.400 -0.128 0.000 2.423 194 K HA 0.526 4.847 4.320 0.002 0.000 0.234 194 K C -1.578 175.146 176.600 0.207 0.000 1.051 194 K CA -0.602 55.710 56.287 0.040 0.000 1.021 194 K CB 0.358 32.897 32.500 0.065 0.000 1.474 194 K HN 0.073 nan 8.250 nan 0.000 0.474 195 L N 2.963 124.274 121.223 0.146 0.000 2.482 195 L HA 0.319 4.660 4.340 0.002 0.000 0.269 195 L C -1.293 175.564 176.870 -0.021 0.000 0.967 195 L CA -0.450 54.476 54.840 0.142 0.000 0.851 195 L CB 1.834 44.046 42.059 0.254 0.000 1.242 195 L HN 0.384 nan 8.230 nan 0.000 0.404 196 Q N 3.102 122.839 119.800 -0.105 0.000 2.293 196 Q HA 0.486 4.827 4.340 0.002 0.000 0.263 196 Q C -1.465 174.211 176.000 -0.541 0.000 1.002 196 Q CA 0.142 55.704 55.803 -0.402 0.000 0.910 196 Q CB 1.080 29.465 28.738 -0.589 0.000 1.185 196 Q HN 0.516 nan 8.270 nan 0.000 0.401 197 V N 6.530 126.105 119.914 -0.565 0.000 2.334 197 V HA 0.390 4.511 4.120 0.002 0.000 0.281 197 V C -0.807 174.949 176.094 -0.563 0.000 1.016 197 V CA -0.574 61.471 62.300 -0.424 0.000 0.832 197 V CB 0.362 32.048 31.823 -0.227 0.000 0.999 197 V HN 0.636 nan 8.190 nan 0.000 0.439 198 F N 2.620 122.451 119.950 -0.198 0.000 2.391 198 F HA 0.372 4.900 4.527 0.002 0.000 0.359 198 F C 0.595 176.246 175.800 -0.250 0.000 1.122 198 F CA -0.850 57.033 58.000 -0.194 0.000 1.120 198 F CB 0.954 39.854 39.000 -0.167 0.000 1.142 198 F HN 0.402 nan 8.300 nan 0.000 0.483 199 D N 3.230 123.601 120.400 -0.048 0.000 2.374 199 D HA 0.331 4.972 4.640 0.002 0.000 0.240 199 D C 0.271 176.429 176.300 -0.236 0.000 1.229 199 D CA 0.143 54.052 54.000 -0.152 0.000 0.895 199 D CB 1.088 41.835 40.800 -0.088 0.000 1.046 199 D HN 0.626 nan 8.370 nan 0.000 0.498 200 A N 4.484 126.989 122.820 -0.525 0.000 2.574 200 A HA 0.136 4.457 4.320 0.002 0.000 0.283 200 A C 1.610 178.883 177.584 -0.517 0.000 1.270 200 A CA -0.353 51.102 52.037 -0.970 0.000 0.945 200 A CB 0.042 17.969 19.000 -1.789 0.000 1.127 200 A HN 0.530 nan 8.150 nan 0.000 0.522 201 R N 1.121 121.459 120.500 -0.270 0.000 2.328 201 R HA -0.047 4.294 4.340 0.002 0.000 0.207 201 R C -0.281 175.971 176.300 -0.080 0.000 1.056 201 R CA 1.020 57.039 56.100 -0.134 0.000 1.016 201 R CB -0.018 30.262 30.300 -0.034 0.000 0.872 201 R HN 0.611 nan 8.270 nan 0.000 0.471 202 D N 0.008 120.381 120.400 -0.045 0.000 3.139 202 D HA 0.038 4.679 4.640 0.002 0.000 0.268 202 D C -0.765 175.607 176.300 0.121 0.000 1.322 202 D CA -0.370 53.657 54.000 0.045 0.000 0.940 202 D CB -0.027 40.820 40.800 0.078 0.000 1.050 202 D HN -0.042 nan 8.370 nan 0.000 0.503 203 C N 1.245 120.585 119.300 0.066 0.000 2.441 203 C HA 0.603 5.064 4.460 0.002 0.000 0.318 203 C C 0.939 176.040 174.990 0.186 0.000 1.222 203 C CA -0.253 58.865 59.018 0.167 0.000 1.474 203 C CB 0.935 28.762 27.740 0.145 0.000 2.125 203 C HN 0.505 nan 8.230 nan 0.000 0.479 204 S N 2.285 118.144 115.700 0.266 0.000 2.819 204 S HA 0.375 4.846 4.470 0.002 0.000 0.249 204 S C -0.064 174.702 174.600 0.276 0.000 1.030 204 S CA 0.178 58.567 58.200 0.316 0.000 1.052 204 S CB -0.224 63.096 63.200 0.200 0.000 1.017 204 S HN 1.420 nan 8.310 nan 0.000 0.576 205 S N -0.407 115.459 115.700 0.277 0.000 2.565 205 S HA 0.793 5.264 4.470 0.002 0.000 0.269 205 S C 0.777 175.471 174.600 0.156 0.000 1.153 205 S CA -0.298 58.008 58.200 0.175 0.000 0.835 205 S CB 1.002 64.281 63.200 0.131 0.000 1.122 205 S HN 0.501 nan 8.310 nan 0.000 0.462 206 A N 1.399 124.280 122.820 0.101 0.000 1.902 206 A HA -0.069 4.252 4.320 0.002 0.000 0.217 206 A C 2.154 179.702 177.584 -0.060 0.000 1.181 206 A CA 1.601 53.670 52.037 0.053 0.000 0.623 206 A CB -1.036 18.055 19.000 0.152 0.000 0.818 206 A HN 0.780 nan 8.150 nan 0.000 0.443 207 Q N -0.062 119.782 119.800 0.073 0.000 2.062 207 Q HA -0.251 4.090 4.340 0.002 0.000 0.209 207 Q C 1.944 177.949 176.000 0.009 0.000 0.996 207 Q CA 2.303 58.123 55.803 0.027 0.000 0.859 207 Q CB -0.439 28.385 28.738 0.143 0.000 0.920 207 Q HN 0.837 nan 8.270 nan 0.000 0.415 208 E N -0.373 119.876 120.200 0.082 0.000 2.077 208 E HA -0.151 4.200 4.350 0.002 0.000 0.193 208 E C 2.165 178.908 176.600 0.239 0.000 0.989 208 E CA 1.022 57.506 56.400 0.140 0.000 0.800 208 E CB -0.151 29.678 29.700 0.215 0.000 0.746 208 E HN 0.346 nan 8.360 nan 0.000 0.452 209 M N -0.005 119.695 119.600 0.165 0.000 2.106 209 M HA -0.204 4.277 4.480 0.002 0.000 0.259 209 M C 2.206 178.570 176.300 0.107 0.000 1.068 209 M CA 1.376 56.722 55.300 0.077 0.000 1.100 209 M CB -0.366 32.035 32.600 -0.332 0.000 1.351 209 M HN 0.127 nan 8.290 nan 0.000 0.404 210 F N 1.304 121.077 119.950 -0.294 0.000 2.069 210 F HA -0.207 4.321 4.527 0.002 0.000 0.298 210 F C 2.370 178.074 175.800 -0.159 0.000 1.113 210 F CA 2.030 59.797 58.000 -0.388 0.000 1.214 210 F CB -0.889 37.579 39.000 -0.888 0.000 0.978 210 F HN 0.062 nan 8.300 nan 0.000 0.474 211 T N -0.372 114.056 114.554 -0.211 0.000 2.652 211 T HA -0.273 4.078 4.350 0.002 0.000 0.267 211 T C 1.770 176.327 174.700 -0.238 0.000 1.039 211 T CA 2.065 63.993 62.100 -0.287 0.000 1.153 211 T CB -0.899 67.840 68.868 -0.216 0.000 0.863 211 T HN 0.293 nan 8.240 nan 0.000 0.428 212 Y N 0.845 121.097 120.300 -0.080 0.000 2.165 212 Y HA -0.019 4.533 4.550 0.002 0.000 0.286 212 Y C 2.255 178.102 175.900 -0.088 0.000 1.155 212 Y CA 0.569 58.630 58.100 -0.065 0.000 1.164 212 Y CB -0.526 37.990 38.460 0.095 0.000 0.978 212 Y HN 0.191 nan 8.280 nan 0.000 0.513 213 I N -1.641 119.007 120.570 0.130 0.000 2.252 213 I HA -0.349 3.822 4.170 0.002 0.000 0.245 213 I C 2.259 178.307 176.117 -0.114 0.000 1.102 213 I CA 0.945 62.261 61.300 0.027 0.000 1.385 213 I CB -0.404 37.615 38.000 0.031 0.000 1.064 213 I HN 0.273 nan 8.210 nan 0.000 0.414 214 C N 0.395 119.515 119.300 -0.300 0.000 2.429 214 C HA -0.172 4.289 4.460 0.002 0.000 0.277 214 C C 2.637 177.517 174.990 -0.182 0.000 1.262 214 C CA 1.525 60.354 59.018 -0.316 0.000 1.733 214 C CB -1.557 25.874 27.740 -0.516 0.000 2.010 214 C HN 0.609 nan 8.230 nan 0.000 0.483 215 N N 0.184 118.762 118.700 -0.203 0.000 2.069 215 N HA -0.219 4.522 4.740 0.002 0.000 0.191 215 N C 1.621 177.015 175.510 -0.193 0.000 1.031 215 N CA 2.156 55.075 53.050 -0.219 0.000 0.852 215 N CB -0.531 37.755 38.487 -0.334 0.000 1.018 215 N HN 0.729 nan 8.380 nan 0.000 0.423 216 H N -0.499 118.385 119.070 -0.309 0.000 2.289 216 H HA -0.071 4.486 4.556 0.002 0.000 0.296 216 H C 2.000 177.340 175.328 0.019 0.000 1.091 216 H CA 2.304 58.243 56.048 -0.181 0.000 1.274 216 H CB -0.158 29.548 29.762 -0.092 0.000 1.364 216 H HN 0.278 nan 8.280 nan 0.000 0.490 217 I N 0.751 121.455 120.570 0.223 0.000 2.179 217 I HA -0.283 3.888 4.170 0.002 0.000 0.242 217 I C 2.715 178.896 176.117 0.107 0.000 1.088 217 I CA 1.371 62.769 61.300 0.163 0.000 1.357 217 I CB -0.365 37.663 38.000 0.046 0.000 1.051 217 I HN 0.321 nan 8.210 nan 0.000 0.409 218 K N 1.029 121.458 120.400 0.049 0.000 2.032 218 K HA -0.279 4.043 4.320 0.002 0.000 0.209 218 K C 2.305 178.943 176.600 0.064 0.000 1.048 218 K CA 1.992 58.298 56.287 0.032 0.000 0.927 218 K CB -0.680 31.817 32.500 -0.005 0.000 0.712 218 K HN 0.325 nan 8.250 nan 0.000 0.441 219 Y N 0.952 121.246 120.300 -0.009 0.000 2.114 219 Y HA -0.186 4.365 4.550 0.002 0.000 0.284 219 Y C 2.248 178.192 175.900 0.073 0.000 1.143 219 Y CA 2.378 60.505 58.100 0.045 0.000 1.135 219 Y CB -0.498 38.027 38.460 0.107 0.000 0.980 219 Y HN 0.192 nan 8.280 nan 0.000 0.499 220 A N -0.697 122.272 122.820 0.248 0.000 1.933 220 A HA -0.166 4.155 4.320 0.002 0.000 0.218 220 A C 2.173 179.819 177.584 0.103 0.000 1.175 220 A CA 2.247 54.406 52.037 0.203 0.000 0.628 220 A CB -1.272 17.882 19.000 0.257 0.000 0.814 220 A HN 0.537 nan 8.150 nan 0.000 0.444 221 T N -0.516 114.089 114.554 0.085 0.000 2.732 221 T HA -0.090 4.261 4.350 0.002 0.000 0.261 221 T C 1.018 175.721 174.700 0.005 0.000 1.040 221 T CA 0.934 63.073 62.100 0.066 0.000 1.145 221 T CB -0.498 68.409 68.868 0.064 0.000 0.866 221 T HN 0.732 nan 8.240 nan 0.000 0.427 222 N N 0.934 119.605 118.700 -0.048 0.000 2.725 222 N HA -0.278 4.463 4.740 0.002 0.000 0.251 222 N C -0.509 174.970 175.510 -0.053 0.000 1.031 222 N CA 0.239 53.235 53.050 -0.091 0.000 0.720 222 N CB -0.535 37.853 38.487 -0.164 0.000 0.930 222 N HN 0.428 nan 8.380 nan 0.000 0.543 223 R N -2.327 118.155 120.500 -0.031 0.000 3.863 223 R HA -0.257 4.084 4.340 0.002 0.000 0.313 223 R C 1.211 177.494 176.300 -0.027 0.000 1.202 223 R CA 1.205 57.289 56.100 -0.027 0.000 0.852 223 R CB -2.067 28.214 30.300 -0.032 0.000 1.292 223 R HN 0.842 nan 8.270 nan 0.000 0.519 224 G N -0.149 108.642 108.800 -0.014 0.000 2.253 224 G HA2 -0.319 3.642 3.960 0.002 0.000 0.209 224 G HA3 -0.319 3.642 3.960 0.002 0.000 0.209 224 G C -0.095 174.795 174.900 -0.015 0.000 0.997 224 G CA 0.046 45.141 45.100 -0.010 0.000 0.640 224 G HN 0.459 nan 8.290 nan 0.000 0.496 225 N N 1.231 119.909 118.700 -0.037 0.000 2.868 225 N HA 0.430 5.171 4.740 0.002 0.000 0.252 225 N C 0.111 175.596 175.510 -0.041 0.000 1.130 225 N CA -0.655 52.358 53.050 -0.063 0.000 1.026 225 N CB -0.047 38.397 38.487 -0.073 0.000 1.335 225 N HN 0.123 nan 8.380 nan 0.000 0.516 226 L N 2.438 123.662 121.223 0.002 0.000 2.461 226 L HA 0.186 4.527 4.340 0.002 0.000 0.272 226 L C 0.613 177.610 176.870 0.211 0.000 1.197 226 L CA 0.753 55.674 54.840 0.136 0.000 0.836 226 L CB 0.513 42.745 42.059 0.287 0.000 1.105 226 L HN 0.396 nan 8.230 nan 0.000 0.477 227 R N 1.255 121.896 120.500 0.235 0.000 2.532 227 R HA 0.408 4.749 4.340 0.002 0.000 0.297 227 R C -0.693 175.793 176.300 0.309 0.000 0.984 227 R CA -0.654 55.611 56.100 0.275 0.000 0.884 227 R CB 1.704 32.056 30.300 0.087 0.000 1.182 227 R HN 0.593 nan 8.270 nan 0.000 0.442 228 S N 1.609 117.488 115.700 0.298 0.000 2.537 228 S HA 0.382 4.853 4.470 0.002 0.000 0.286 228 S C -0.204 174.455 174.600 0.099 0.000 1.299 228 S CA -0.173 58.092 58.200 0.108 0.000 1.067 228 S CB 1.082 64.292 63.200 0.015 0.000 0.864 228 S HN 0.681 nan 8.310 nan 0.000 0.494 229 A N 3.046 125.884 122.820 0.029 0.000 2.572 229 A HA 0.828 5.149 4.320 0.002 0.000 0.295 229 A C -1.108 176.515 177.584 0.065 0.000 1.072 229 A CA -0.655 51.349 52.037 -0.056 0.000 0.691 229 A CB 1.252 20.140 19.000 -0.187 0.000 1.291 229 A HN 0.797 nan 8.150 nan 0.000 0.404 230 I N 0.697 121.311 120.570 0.074 0.000 2.686 230 I HA 0.642 4.814 4.170 0.002 0.000 0.295 230 I C -1.080 175.182 176.117 0.242 0.000 1.114 230 I CA -0.184 61.276 61.300 0.267 0.000 1.038 230 I CB 2.456 40.553 38.000 0.160 0.000 1.238 230 I HN 0.645 nan 8.210 nan 0.000 0.420 231 T N 6.008 120.728 114.554 0.277 0.000 2.824 231 T HA 0.530 4.881 4.350 0.002 0.000 0.282 231 T C -0.894 173.638 174.700 -0.279 0.000 0.993 231 T CA -0.429 61.676 62.100 0.008 0.000 0.967 231 T CB 1.875 70.718 68.868 -0.042 0.000 0.960 231 T HN 0.260 nan 8.240 nan 0.000 0.441 232 V N 4.282 123.921 119.914 -0.459 0.000 2.407 232 V HA 0.512 4.633 4.120 0.002 0.000 0.291 232 V C -0.699 175.065 176.094 -0.550 0.000 1.018 232 V CA -0.876 61.175 62.300 -0.414 0.000 0.842 232 V CB 0.509 32.062 31.823 -0.450 0.000 0.996 232 V HN 0.741 nan 8.190 nan 0.000 0.426 233 F N 4.833 124.702 119.950 -0.136 0.000 2.375 233 F HA 0.548 5.077 4.527 0.002 0.000 0.317 233 F C -1.856 173.859 175.800 -0.142 0.000 1.124 233 F CA -2.480 55.372 58.000 -0.246 0.000 1.050 233 F CB 0.259 39.110 39.000 -0.248 0.000 1.314 233 F HN 0.276 nan 8.300 nan 0.000 0.511 234 P HA -0.009 nan 4.420 nan 0.000 0.265 234 P C -0.956 176.382 177.300 0.063 0.000 1.187 234 P CA -0.139 62.889 63.100 -0.120 0.000 0.766 234 P CB 0.208 31.631 31.700 -0.462 0.000 0.820 235 Q N 3.612 123.409 119.800 -0.005 0.000 2.492 235 Q HA 0.142 4.483 4.340 0.002 0.000 0.238 235 Q C -0.150 175.765 176.000 -0.141 0.000 1.045 235 Q CA -0.374 55.189 55.803 -0.401 0.000 0.934 235 Q CB 0.495 28.740 28.738 -0.822 0.000 1.276 235 Q HN 0.340 nan 8.270 nan 0.000 0.521 236 R N 0.039 120.425 120.500 -0.189 0.000 2.679 236 R HA 0.379 4.720 4.340 0.002 0.000 0.268 236 R C -0.628 175.623 176.300 -0.083 0.000 1.044 236 R CA 0.355 56.410 56.100 -0.074 0.000 1.105 236 R CB 0.366 30.614 30.300 -0.085 0.000 0.989 236 R HN 0.717 nan 8.270 nan 0.000 0.447 237 A N 3.616 126.426 122.820 -0.018 0.000 2.393 237 A HA 0.437 4.758 4.320 0.002 0.000 0.306 237 A C -1.723 175.856 177.584 -0.008 0.000 1.050 237 A CA -1.477 50.552 52.037 -0.014 0.000 0.724 237 A CB 1.508 20.527 19.000 0.032 0.000 1.248 237 A HN 0.501 nan 8.150 nan 0.000 0.424 238 P HA -0.134 nan 4.420 nan 0.000 0.218 238 P C 1.332 178.634 177.300 0.002 0.000 1.148 238 P CA 1.932 65.028 63.100 -0.007 0.000 0.822 238 P CB 0.077 31.774 31.700 -0.005 0.000 0.784 239 G N -0.246 108.560 108.800 0.010 0.000 2.848 239 G HA2 0.003 3.965 3.960 0.002 0.000 0.208 239 G HA3 0.003 3.965 3.960 0.002 0.000 0.208 239 G C 0.717 175.623 174.900 0.010 0.000 1.152 239 G CA -0.051 45.057 45.100 0.013 0.000 0.789 239 G HN 0.462 nan 8.290 nan 0.000 0.531 240 R N -2.450 118.055 120.500 0.008 0.000 2.733 240 R HA 0.601 4.942 4.340 0.002 0.000 0.272 240 R C 0.156 176.453 176.300 -0.005 0.000 1.029 240 R CA -0.444 55.656 56.100 0.000 0.000 0.888 240 R CB 0.108 30.408 30.300 0.000 0.000 1.251 240 R HN 0.007 nan 8.270 nan 0.000 0.464 241 G N 0.146 108.935 108.800 -0.019 0.000 2.667 241 G HA2 0.231 4.192 3.960 0.002 0.000 0.250 241 G HA3 0.231 4.192 3.960 0.002 0.000 0.250 241 G C -0.860 174.021 174.900 -0.032 0.000 1.212 241 G CA -0.434 44.654 45.100 -0.020 0.000 0.874 241 G HN 0.581 nan 8.290 nan 0.000 0.561 242 D N -0.556 119.843 120.400 -0.002 0.000 2.264 242 D HA 0.269 4.910 4.640 0.002 0.000 0.249 242 D C -0.054 176.250 176.300 0.006 0.000 1.070 242 D CA 0.006 54.037 54.000 0.051 0.000 0.912 242 D CB 0.990 41.837 40.800 0.079 0.000 1.193 242 D HN 0.099 nan 8.370 nan 0.000 0.427 243 F N 1.781 121.760 119.950 0.048 0.000 2.543 243 F HA 0.160 4.688 4.527 0.002 0.000 0.375 243 F C 1.281 177.113 175.800 0.053 0.000 1.075 243 F CA 0.355 58.372 58.000 0.028 0.000 1.225 243 F CB 0.423 39.434 39.000 0.019 0.000 1.099 243 F HN -0.168 nan 8.300 nan 0.000 0.561 244 R N 3.791 124.414 120.500 0.206 0.000 2.698 244 R HA 0.537 4.879 4.340 0.002 0.000 0.275 244 R C -1.218 175.221 176.300 0.232 0.000 1.001 244 R CA -0.977 55.261 56.100 0.229 0.000 0.896 244 R CB 2.244 32.709 30.300 0.276 0.000 1.218 244 R HN 0.582 nan 8.270 nan 0.000 0.462 245 I N 1.557 122.259 120.570 0.220 0.000 2.339 245 I HA 0.178 4.349 4.170 0.002 0.000 0.290 245 I C 0.547 176.885 176.117 0.369 0.000 0.994 245 I CA -0.445 60.988 61.300 0.221 0.000 1.191 245 I CB 1.160 39.230 38.000 0.115 0.000 1.343 245 I HN 0.509 nan 8.210 nan 0.000 0.458 246 W N 3.412 124.759 121.300 0.078 0.000 2.381 246 W HA -0.074 4.587 4.660 0.002 0.000 0.301 246 W C 0.990 177.609 176.519 0.167 0.000 1.205 246 W CA 0.168 57.623 57.345 0.184 0.000 1.285 246 W CB -0.866 28.667 29.460 0.123 0.000 1.133 246 W HN 0.405 nan 8.180 nan 0.000 0.521 247 N N 0.210 119.071 118.700 0.269 0.000 2.441 247 N HA -0.006 4.735 4.740 0.002 0.000 0.251 247 N C 1.262 176.837 175.510 0.109 0.000 1.242 247 N CA 0.929 54.059 53.050 0.135 0.000 0.898 247 N CB 0.620 39.124 38.487 0.028 0.000 1.100 247 N HN -0.073 nan 8.380 nan 0.000 0.443 248 S N 0.493 116.247 115.700 0.089 0.000 2.470 248 S HA 0.000 4.471 4.470 0.002 0.000 0.225 248 S C 0.335 174.932 174.600 -0.005 0.000 1.006 248 S CA 0.517 58.755 58.200 0.064 0.000 0.934 248 S CB 0.086 63.344 63.200 0.097 0.000 0.778 248 S HN 0.637 nan 8.310 nan 0.000 0.517 249 Q N -0.728 119.054 119.800 -0.029 0.000 2.495 249 Q HA 0.512 4.853 4.340 0.002 0.000 0.287 249 Q C 0.121 176.043 176.000 -0.130 0.000 1.078 249 Q CA -0.603 55.143 55.803 -0.095 0.000 0.793 249 Q CB 1.875 30.582 28.738 -0.052 0.000 1.459 249 Q HN 0.113 nan 8.270 nan 0.000 0.422 250 L N 0.010 121.133 121.223 -0.167 0.000 2.156 250 L HA 0.049 4.390 4.340 0.002 0.000 0.208 250 L C 0.349 177.087 176.870 -0.221 0.000 1.095 250 L CA 0.741 55.485 54.840 -0.160 0.000 0.770 250 L CB 0.213 42.174 42.059 -0.163 0.000 0.914 250 L HN 0.237 nan 8.230 nan 0.000 0.439 251 V N 0.673 120.371 119.914 -0.359 0.000 2.444 251 V HA 0.496 4.617 4.120 0.002 0.000 0.294 251 V C -0.229 175.299 176.094 -0.943 0.000 1.022 251 V CA -0.681 61.227 62.300 -0.653 0.000 0.850 251 V CB 1.744 33.070 31.823 -0.828 0.000 0.992 251 V HN 0.166 nan 8.190 nan 0.000 0.426 252 R N 2.611 122.681 120.500 -0.716 0.000 2.668 252 R HA 0.488 4.829 4.340 0.002 0.000 0.272 252 R C -1.884 174.212 176.300 -0.339 0.000 1.019 252 R CA -0.822 54.995 56.100 -0.472 0.000 0.894 252 R CB 2.580 32.772 30.300 -0.181 0.000 1.228 252 R HN 0.575 nan 8.270 nan 0.000 0.460 253 Y N 0.473 120.765 120.300 -0.014 0.000 2.310 253 Y HA 0.396 4.947 4.550 0.002 0.000 0.326 253 Y C 0.953 176.824 175.900 -0.048 0.000 1.151 253 Y CA -0.689 57.423 58.100 0.020 0.000 1.195 253 Y CB 1.082 39.632 38.460 0.150 0.000 1.210 253 Y HN 0.671 nan 8.280 nan 0.000 0.483 254 A N 1.774 124.635 122.820 0.068 0.000 2.466 254 A HA 0.511 4.832 4.320 0.002 0.000 0.238 254 A C 0.639 177.987 177.584 -0.394 0.000 1.074 254 A CA 0.354 52.260 52.037 -0.219 0.000 0.774 254 A CB -0.279 18.530 19.000 -0.318 0.000 1.015 254 A HN 0.944 nan 8.150 nan 0.000 0.498 255 G N 0.576 109.117 108.800 -0.431 0.000 2.675 255 G HA2 0.546 4.507 3.960 0.002 0.000 0.297 255 G HA3 0.546 4.507 3.960 0.002 0.000 0.297 255 G C -1.237 173.469 174.900 -0.322 0.000 1.399 255 G CA -0.256 44.641 45.100 -0.339 0.000 0.981 255 G HN 0.501 nan 8.290 nan 0.000 0.519 256 Y N 1.651 121.964 120.300 0.023 0.000 2.369 256 Y HA 0.436 4.987 4.550 0.002 0.000 0.337 256 Y C 1.086 176.986 175.900 0.001 0.000 0.961 256 Y CA -1.155 56.958 58.100 0.022 0.000 1.186 256 Y CB 1.183 39.653 38.460 0.016 0.000 1.139 256 Y HN 0.397 nan 8.280 nan 0.000 0.494 257 R N 3.031 123.615 120.500 0.140 0.000 2.538 257 R HA 0.077 4.418 4.340 0.002 0.000 0.282 257 R C -0.140 176.206 176.300 0.077 0.000 1.009 257 R CA 0.011 56.160 56.100 0.081 0.000 1.063 257 R CB 0.419 30.756 30.300 0.061 0.000 0.945 257 R HN 0.595 nan 8.270 nan 0.000 0.414 258 Q N 2.140 121.969 119.800 0.050 0.000 2.215 258 Q HA 0.084 4.425 4.340 0.002 0.000 0.256 258 Q C 0.902 176.913 176.000 0.017 0.000 0.972 258 Q CA -0.680 55.141 55.803 0.030 0.000 0.889 258 Q CB 1.227 29.979 28.738 0.023 0.000 1.281 258 Q HN 0.552 nan 8.270 nan 0.000 0.456 259 Q N 1.338 121.142 119.800 0.006 0.000 2.047 259 Q HA -0.218 4.123 4.340 0.002 0.000 0.211 259 Q C 1.065 177.068 176.000 0.004 0.000 1.005 259 Q CA 2.159 57.964 55.803 0.002 0.000 0.866 259 Q CB -0.270 28.465 28.738 -0.005 0.000 0.938 259 Q HN 0.753 nan 8.270 nan 0.000 0.414 260 D N -0.955 119.447 120.400 0.004 0.000 2.417 260 D HA -0.118 4.523 4.640 0.002 0.000 0.225 260 D C 1.175 177.480 176.300 0.008 0.000 0.983 260 D CA 1.088 55.091 54.000 0.005 0.000 0.949 260 D CB -0.322 40.480 40.800 0.003 0.000 0.879 260 D HN 0.510 nan 8.370 nan 0.000 0.520 261 G N 0.655 109.462 108.800 0.011 0.000 2.179 261 G HA2 -0.333 3.628 3.960 0.002 0.000 0.260 261 G HA3 -0.333 3.628 3.960 0.002 0.000 0.260 261 G C 0.516 175.426 174.900 0.015 0.000 0.977 261 G CA 0.650 45.758 45.100 0.014 0.000 0.641 261 G HN 0.736 nan 8.290 nan 0.000 0.533 262 S N -1.244 114.464 115.700 0.014 0.000 2.652 262 S HA 0.774 5.245 4.470 0.002 0.000 0.267 262 S C 0.018 174.626 174.600 0.014 0.000 1.201 262 S CA -0.145 58.062 58.200 0.012 0.000 0.996 262 S CB 2.394 65.600 63.200 0.010 0.000 1.054 262 S HN 1.032 nan 8.310 nan 0.000 0.561 263 V N 0.979 120.893 119.914 0.000 0.000 2.487 263 V HA 0.520 4.641 4.120 0.002 0.000 0.298 263 V C -0.004 176.077 176.094 -0.021 0.000 1.028 263 V CA -0.771 61.524 62.300 -0.008 0.000 0.860 263 V CB 1.466 33.265 31.823 -0.041 0.000 0.991 263 V HN 0.894 nan 8.190 nan 0.000 0.427 264 R N 2.845 123.361 120.500 0.025 0.000 2.297 264 R HA 0.653 4.994 4.340 0.002 0.000 0.308 264 R C 0.671 176.943 176.300 -0.046 0.000 1.029 264 R CA 1.108 57.225 56.100 0.028 0.000 0.929 264 R CB 0.977 31.352 30.300 0.125 0.000 1.046 264 R HN 1.197 nan 8.270 nan 0.000 0.461 265 G N 2.816 111.519 108.800 -0.162 0.000 2.508 265 G HA2 -0.253 3.708 3.960 0.002 0.000 0.220 265 G HA3 -0.253 3.708 3.960 0.002 0.000 0.220 265 G C -1.270 173.272 174.900 -0.597 0.000 1.287 265 G CA -0.127 44.800 45.100 -0.288 0.000 0.916 265 G HN 0.654 nan 8.290 nan 0.000 0.574 266 D N 1.423 121.555 120.400 -0.446 0.000 2.339 266 D HA 0.526 5.167 4.640 0.002 0.000 0.241 266 D C -0.980 175.178 176.300 -0.235 0.000 1.183 266 D CA -1.918 51.806 54.000 -0.461 0.000 0.859 266 D CB 1.405 42.236 40.800 0.052 0.000 1.067 266 D HN -0.006 nan 8.370 nan 0.000 0.484 267 P HA -0.050 nan 4.420 nan 0.000 0.222 267 P C 0.820 178.113 177.300 -0.011 0.000 1.147 267 P CA 0.718 63.762 63.100 -0.092 0.000 0.790 267 P CB 0.238 31.898 31.700 -0.066 0.000 0.780 268 A N -0.488 122.343 122.820 0.018 0.000 2.172 268 A HA -0.092 4.229 4.320 0.002 0.000 0.216 268 A C 1.506 179.134 177.584 0.073 0.000 1.154 268 A CA 1.204 53.289 52.037 0.080 0.000 0.701 268 A CB -0.746 18.327 19.000 0.121 0.000 0.789 268 A HN 0.150 nan 8.150 nan 0.000 0.465 269 N N -0.586 118.135 118.700 0.034 0.000 2.282 269 N HA 0.145 4.886 4.740 0.002 0.000 0.240 269 N C 1.043 176.543 175.510 -0.017 0.000 1.182 269 N CA 0.136 53.197 53.050 0.019 0.000 0.874 269 N CB 0.724 39.218 38.487 0.011 0.000 1.126 269 N HN 0.161 nan 8.380 nan 0.000 0.516 270 V N 1.093 121.002 119.914 -0.008 0.000 2.252 270 V HA -0.246 3.876 4.120 0.002 0.000 0.249 270 V C 2.422 178.522 176.094 0.010 0.000 1.056 270 V CA 1.858 64.156 62.300 -0.004 0.000 1.022 270 V CB -0.225 31.607 31.823 0.015 0.000 0.641 270 V HN 0.394 nan 8.190 nan 0.000 0.445 271 E N -0.513 119.699 120.200 0.019 0.000 2.047 271 E HA -0.225 4.126 4.350 0.002 0.000 0.191 271 E C 2.155 178.704 176.600 -0.084 0.000 0.987 271 E CA 1.484 57.882 56.400 -0.003 0.000 0.799 271 E CB -0.111 29.626 29.700 0.061 0.000 0.752 271 E HN 0.514 nan 8.360 nan 0.000 0.449 272 I N 0.835 121.362 120.570 -0.071 0.000 2.394 272 I HA -0.192 3.979 4.170 0.002 0.000 0.251 272 I C 1.970 178.043 176.117 -0.072 0.000 1.136 272 I CA 1.442 62.674 61.300 -0.113 0.000 1.425 272 I CB -0.274 37.702 38.000 -0.040 0.000 1.079 272 I HN 0.039 nan 8.210 nan 0.000 0.425 273 T N -0.069 114.466 114.554 -0.032 0.000 2.746 273 T HA -0.189 4.162 4.350 0.002 0.000 0.267 273 T C 1.797 176.578 174.700 0.134 0.000 1.039 273 T CA 1.761 63.888 62.100 0.046 0.000 1.142 273 T CB -0.289 68.595 68.868 0.026 0.000 0.866 273 T HN 0.416 nan 8.240 nan 0.000 0.444 274 E N 0.449 120.694 120.200 0.075 0.000 2.110 274 E HA -0.043 4.309 4.350 0.002 0.000 0.193 274 E C 2.081 178.710 176.600 0.048 0.000 0.988 274 E CA 0.696 57.139 56.400 0.070 0.000 0.804 274 E CB -0.228 29.489 29.700 0.029 0.000 0.745 274 E HN 0.413 nan 8.360 nan 0.000 0.458 275 L N -0.282 120.939 121.223 -0.004 0.000 2.027 275 L HA -0.213 4.128 4.340 0.002 0.000 0.206 275 L C 2.517 179.473 176.870 0.144 0.000 1.074 275 L CA 0.716 55.579 54.840 0.038 0.000 0.745 275 L CB -0.339 41.675 42.059 -0.075 0.000 0.898 275 L HN 0.319 nan 8.230 nan 0.000 0.433 276 C N 0.078 119.424 119.300 0.076 0.000 2.403 276 C HA -0.191 4.270 4.460 0.002 0.000 0.277 276 C C 2.726 177.875 174.990 0.264 0.000 1.248 276 C CA 0.722 59.796 59.018 0.093 0.000 1.762 276 C CB -0.769 26.924 27.740 -0.080 0.000 2.014 276 C HN 0.428 nan 8.230 nan 0.000 0.486 277 I N -0.143 120.601 120.570 0.290 0.000 2.252 277 I HA -0.230 3.941 4.170 0.002 0.000 0.245 277 I C 2.816 178.982 176.117 0.082 0.000 1.102 277 I CA 1.358 62.790 61.300 0.219 0.000 1.385 277 I CB -0.739 37.364 38.000 0.172 0.000 1.064 277 I HN 0.425 nan 8.210 nan 0.000 0.414 278 Q N 0.655 120.472 119.800 0.028 0.000 2.135 278 Q HA -0.249 4.092 4.340 0.002 0.000 0.204 278 Q C 1.296 177.151 176.000 -0.242 0.000 0.981 278 Q CA 1.770 57.504 55.803 -0.114 0.000 0.856 278 Q CB -0.062 28.581 28.738 -0.158 0.000 0.902 278 Q HN 0.625 nan 8.270 nan 0.000 0.425 279 H N -1.853 117.194 119.070 -0.038 0.000 2.555 279 H HA 0.225 4.782 4.556 0.002 0.000 0.283 279 H C 0.782 176.076 175.328 -0.056 0.000 1.037 279 H CA 0.623 56.622 56.048 -0.081 0.000 1.169 279 H CB 0.449 30.114 29.762 -0.162 0.000 1.375 279 H HN 0.496 nan 8.280 nan 0.000 0.582 280 G N -0.353 108.477 108.800 0.051 0.000 2.176 280 G HA2 -0.266 3.696 3.960 0.002 0.000 0.232 280 G HA3 -0.266 3.696 3.960 0.002 0.000 0.232 280 G C -0.044 174.916 174.900 0.101 0.000 0.986 280 G CA -0.210 44.912 45.100 0.037 0.000 0.643 280 G HN 0.400 nan 8.290 nan 0.000 0.522 281 W N 3.015 124.289 121.300 -0.044 0.000 2.308 281 W HA 0.574 5.235 4.660 0.002 0.000 0.324 281 W C 0.491 176.998 176.519 -0.020 0.000 1.387 281 W CA 0.467 57.792 57.345 -0.033 0.000 1.250 281 W CB 0.457 29.910 29.460 -0.012 0.000 1.257 281 W HN 0.087 nan 8.180 nan 0.000 0.554 282 T N 10.029 124.344 114.554 -0.398 0.000 2.738 282 T HA 0.163 4.514 4.350 0.002 0.000 0.293 282 T C -2.101 171.834 174.700 -1.275 0.000 0.913 282 T CA -0.805 60.950 62.100 -0.575 0.000 1.103 282 T CB 0.340 69.007 68.868 -0.335 0.000 0.880 282 T HN 0.230 nan 8.240 nan 0.000 0.526 283 P HA 0.331 nan 4.420 nan 0.000 0.282 283 P C 0.515 177.338 177.300 -0.795 0.000 1.249 283 P CA -0.389 61.829 63.100 -1.470 0.000 0.806 283 P CB 0.963 32.231 31.700 -0.720 0.000 0.984 284 G N 1.827 110.332 108.800 -0.492 0.000 2.516 284 G HA2 0.205 4.166 3.960 0.002 0.000 0.276 284 G HA3 0.205 4.166 3.960 0.002 0.000 0.276 284 G C 0.265 174.906 174.900 -0.431 0.000 1.390 284 G CA -0.453 44.522 45.100 -0.209 0.000 1.050 284 G HN 0.693 nan 8.290 nan 0.000 0.519 285 N N -1.521 117.046 118.700 -0.221 0.000 2.390 285 N HA 0.238 4.979 4.740 0.002 0.000 0.259 285 N C 0.319 175.836 175.510 0.011 0.000 1.395 285 N CA 0.092 52.979 53.050 -0.272 0.000 0.852 285 N CB 0.392 38.731 38.487 -0.246 0.000 1.371 285 N HN 0.669 nan 8.380 nan 0.000 0.491 286 G N -0.059 108.839 108.800 0.163 0.000 2.531 286 G HA2 0.339 4.301 3.960 0.002 0.000 0.313 286 G HA3 0.339 4.301 3.960 0.002 0.000 0.313 286 G C 0.417 175.391 174.900 0.124 0.000 1.238 286 G CA -0.778 44.407 45.100 0.143 0.000 0.994 286 G HN 0.117 nan 8.290 nan 0.000 0.493 287 R N -1.272 119.204 120.500 -0.040 0.000 2.240 287 R HA 0.106 4.447 4.340 0.002 0.000 0.203 287 R C -0.241 175.574 176.300 -0.809 0.000 1.011 287 R CA 0.712 56.587 56.100 -0.376 0.000 1.007 287 R CB 0.040 30.037 30.300 -0.505 0.000 0.911 287 R HN 0.396 nan 8.270 nan 0.000 0.468 288 F N 0.485 120.371 119.950 -0.107 0.000 2.566 288 F HA 0.238 4.766 4.527 0.002 0.000 0.352 288 F C -0.854 174.849 175.800 -0.162 0.000 1.534 288 F CA -1.145 56.522 58.000 -0.554 0.000 1.097 288 F CB 0.702 39.151 39.000 -0.919 0.000 1.488 288 F HN -0.294 nan 8.300 nan 0.000 0.562 289 D N 1.880 122.414 120.400 0.224 0.000 2.316 289 D HA 0.213 4.854 4.640 0.002 0.000 0.245 289 D C 0.257 176.796 176.300 0.398 0.000 1.171 289 D CA 0.087 54.301 54.000 0.357 0.000 0.856 289 D CB 2.261 43.350 40.800 0.483 0.000 1.090 289 D HN -0.028 nan 8.370 nan 0.000 0.476 290 V N 3.663 123.792 119.914 0.358 0.000 2.599 290 V HA -0.033 4.088 4.120 0.002 0.000 0.300 290 V C 1.088 177.195 176.094 0.021 0.000 1.034 290 V CA -0.117 62.289 62.300 0.177 0.000 1.115 290 V CB 0.273 32.155 31.823 0.097 0.000 0.934 290 V HN 0.356 nan 8.190 nan 0.000 0.485 291 L N 7.851 128.981 121.223 -0.155 0.000 2.453 291 L HA 0.373 4.714 4.340 0.002 0.000 0.261 291 L C -1.671 174.944 176.870 -0.426 0.000 1.179 291 L CA -1.448 53.137 54.840 -0.426 0.000 0.813 291 L CB 1.227 43.071 42.059 -0.358 0.000 1.110 291 L HN 0.501 nan 8.230 nan 0.000 0.466 292 P HA 0.215 nan 4.420 nan 0.000 0.276 292 P C -1.165 175.971 177.300 -0.274 0.000 1.261 292 P CA -0.457 62.383 63.100 -0.433 0.000 0.800 292 P CB 0.863 32.190 31.700 -0.621 0.000 1.066 293 L N 0.773 121.922 121.223 -0.123 0.000 2.307 293 L HA 0.398 4.739 4.340 0.002 0.000 0.282 293 L C 0.365 177.197 176.870 -0.064 0.000 1.051 293 L CA -0.806 54.007 54.840 -0.045 0.000 0.804 293 L CB 0.664 42.767 42.059 0.073 0.000 1.197 293 L HN 0.195 nan 8.230 nan 0.000 0.431 294 L N 5.120 126.285 121.223 -0.098 0.000 2.262 294 L HA 0.465 4.807 4.340 0.002 0.000 0.288 294 L C -0.580 176.177 176.870 -0.189 0.000 1.035 294 L CA -0.140 54.550 54.840 -0.249 0.000 0.820 294 L CB 0.885 42.672 42.059 -0.454 0.000 1.204 294 L HN 0.429 nan 8.230 nan 0.000 0.424 295 L N 4.156 125.310 121.223 -0.115 0.000 2.329 295 L HA 0.550 4.891 4.340 0.002 0.000 0.279 295 L C -0.376 176.425 176.870 -0.115 0.000 1.014 295 L CA -0.468 54.341 54.840 -0.052 0.000 0.814 295 L CB 1.914 43.974 42.059 0.002 0.000 1.257 295 L HN 0.561 nan 8.230 nan 0.000 0.424 296 Q N 2.408 122.168 119.800 -0.067 0.000 2.303 296 Q HA 0.626 4.967 4.340 0.002 0.000 0.267 296 Q C -1.080 174.864 176.000 -0.094 0.000 1.011 296 Q CA -0.548 55.212 55.803 -0.072 0.000 0.740 296 Q CB 2.208 30.968 28.738 0.036 0.000 1.250 296 Q HN 0.803 nan 8.270 nan 0.000 0.458 297 A N 4.855 127.571 122.820 -0.174 0.000 2.304 297 A HA 0.578 4.900 4.320 0.002 0.000 0.271 297 A C -2.364 174.960 177.584 -0.433 0.000 1.091 297 A CA -1.377 50.405 52.037 -0.424 0.000 0.812 297 A CB 0.028 18.894 19.000 -0.223 0.000 1.056 297 A HN 0.579 nan 8.150 nan 0.000 0.489 298 P HA 0.064 nan 4.420 nan 0.000 0.258 298 P C -0.571 176.624 177.300 -0.175 0.000 1.172 298 P CA 0.964 63.844 63.100 -0.366 0.000 0.762 298 P CB 0.160 31.642 31.700 -0.364 0.000 0.764 299 D N 0.183 120.527 120.400 -0.092 0.000 3.076 299 D HA -0.144 4.497 4.640 0.002 0.000 0.218 299 D C -0.059 176.226 176.300 -0.025 0.000 1.156 299 D CA 1.258 55.236 54.000 -0.036 0.000 0.921 299 D CB -0.681 40.100 40.800 -0.032 0.000 1.113 299 D HN 0.458 nan 8.370 nan 0.000 0.418 300 E N -0.435 119.741 120.200 -0.041 0.000 2.244 300 E HA 0.663 5.014 4.350 0.002 0.000 0.266 300 E C 0.249 176.832 176.600 -0.028 0.000 0.914 300 E CA -0.679 55.700 56.400 -0.035 0.000 0.794 300 E CB 1.560 31.225 29.700 -0.058 0.000 1.210 300 E HN 0.154 nan 8.360 nan 0.000 0.414 301 A N 3.598 126.402 122.820 -0.026 0.000 2.609 301 A HA 0.127 4.448 4.320 0.002 0.000 0.232 301 A C -1.897 175.564 177.584 -0.205 0.000 1.041 301 A CA -0.471 51.528 52.037 -0.062 0.000 0.753 301 A CB -0.747 18.238 19.000 -0.025 0.000 0.966 301 A HN 0.281 nan 8.150 nan 0.000 0.510 302 P HA 0.218 nan 4.420 nan 0.000 0.272 302 P C -0.498 176.490 177.300 -0.520 0.000 1.230 302 P CA 0.049 62.745 63.100 -0.673 0.000 0.788 302 P CB 0.711 31.502 31.700 -1.516 0.000 0.949 303 E N 0.212 120.189 120.200 -0.372 0.000 2.227 303 E HA 0.479 4.830 4.350 0.002 0.000 0.268 303 E C -0.939 175.367 176.600 -0.491 0.000 0.907 303 E CA -1.049 55.129 56.400 -0.369 0.000 0.786 303 E CB 1.742 31.306 29.700 -0.226 0.000 1.191 303 E HN 0.260 nan 8.360 nan 0.000 0.411 304 L N 2.791 123.597 121.223 -0.695 0.000 2.295 304 L HA 0.505 4.846 4.340 0.002 0.000 0.285 304 L C -1.669 174.607 176.870 -0.989 0.000 1.035 304 L CA -0.065 54.419 54.840 -0.595 0.000 0.806 304 L CB 0.370 42.221 42.059 -0.346 0.000 1.214 304 L HN 0.409 nan 8.230 nan 0.000 0.426 305 F N 4.220 123.943 119.950 -0.379 0.000 2.585 305 F HA 0.434 4.962 4.527 0.002 0.000 0.319 305 F C -0.363 175.203 175.800 -0.390 0.000 1.165 305 F CA -0.883 56.755 58.000 -0.605 0.000 0.949 305 F CB 1.799 40.073 39.000 -1.211 0.000 1.218 305 F HN 0.024 nan 8.300 nan 0.000 0.453 306 V N 4.765 124.616 119.914 -0.104 0.000 2.488 306 V HA 0.215 4.336 4.120 0.002 0.000 0.277 306 V C 0.284 176.503 176.094 0.208 0.000 1.046 306 V CA -0.603 61.719 62.300 0.038 0.000 0.986 306 V CB 1.115 32.992 31.823 0.089 0.000 0.989 306 V HN 0.535 nan 8.190 nan 0.000 0.475 307 L N 7.687 129.042 121.223 0.219 0.000 2.410 307 L HA 0.268 4.609 4.340 0.002 0.000 0.273 307 L C -2.056 174.926 176.870 0.186 0.000 1.144 307 L CA -1.468 53.532 54.840 0.267 0.000 0.863 307 L CB 0.434 42.576 42.059 0.138 0.000 1.140 307 L HN 0.449 nan 8.230 nan 0.000 0.463 308 P HA 0.036 nan 4.420 nan 0.000 0.262 308 P C -2.063 175.287 177.300 0.082 0.000 1.199 308 P CA -0.865 62.306 63.100 0.118 0.000 0.763 308 P CB 0.313 32.066 31.700 0.088 0.000 0.790 309 P HA -0.197 nan 4.420 nan 0.000 0.218 309 P C 1.338 178.670 177.300 0.053 0.000 1.148 309 P CA 1.205 64.349 63.100 0.072 0.000 0.822 309 P CB -0.162 31.585 31.700 0.078 0.000 0.784 310 E N 0.125 120.351 120.200 0.044 0.000 2.409 310 E HA -0.134 4.217 4.350 0.002 0.000 0.198 310 E C 1.637 178.250 176.600 0.022 0.000 1.024 310 E CA 0.919 57.337 56.400 0.030 0.000 0.861 310 E CB -1.047 28.668 29.700 0.024 0.000 0.788 310 E HN 0.313 nan 8.360 nan 0.000 0.521 311 L N 0.788 122.025 121.223 0.023 0.000 2.341 311 L HA 0.061 4.402 4.340 0.002 0.000 0.214 311 L C 0.709 177.592 176.870 0.021 0.000 1.115 311 L CA 0.145 54.992 54.840 0.012 0.000 0.820 311 L CB 0.480 42.536 42.059 -0.005 0.000 0.944 311 L HN -0.097 nan 8.230 nan 0.000 0.452 312 V N 1.890 121.821 119.914 0.028 0.000 2.304 312 V HA 0.132 4.253 4.120 0.002 0.000 0.262 312 V C -0.001 176.122 176.094 0.048 0.000 1.061 312 V CA -0.522 61.796 62.300 0.031 0.000 0.872 312 V CB 1.006 32.840 31.823 0.018 0.000 1.077 312 V HN 0.031 nan 8.190 nan 0.000 0.480 313 L N 5.562 126.819 121.223 0.056 0.000 2.360 313 L HA 0.439 4.781 4.340 0.002 0.000 0.276 313 L C 0.186 177.095 176.870 0.064 0.000 1.121 313 L CA 0.836 55.703 54.840 0.044 0.000 0.845 313 L CB 0.432 42.511 42.059 0.034 0.000 1.143 313 L HN 0.648 nan 8.230 nan 0.000 0.452 314 E N 3.254 123.469 120.200 0.026 0.000 2.312 314 E HA 0.549 4.900 4.350 0.002 0.000 0.267 314 E C -1.495 175.053 176.600 -0.087 0.000 0.894 314 E CA -0.993 55.423 56.400 0.027 0.000 0.773 314 E CB 2.542 32.288 29.700 0.076 0.000 1.241 314 E HN 0.342 nan 8.360 nan 0.000 0.432 315 V N 3.179 123.006 119.914 -0.145 0.000 2.350 315 V HA 0.291 4.412 4.120 0.002 0.000 0.285 315 V C -2.408 173.616 176.094 -0.116 0.000 1.014 315 V CA -2.019 60.127 62.300 -0.257 0.000 0.831 315 V CB 1.300 32.695 31.823 -0.714 0.000 1.000 315 V HN 0.511 nan 8.190 nan 0.000 0.433 316 P HA 0.250 nan 4.420 nan 0.000 0.271 316 P C -0.632 176.674 177.300 0.011 0.000 1.216 316 P CA -0.059 63.013 63.100 -0.047 0.000 0.771 316 P CB 0.533 32.213 31.700 -0.033 0.000 0.864 317 L N 3.822 125.090 121.223 0.074 0.000 2.260 317 L HA 0.366 4.707 4.340 0.002 0.000 0.289 317 L C 1.107 178.134 176.870 0.263 0.000 1.057 317 L CA -0.257 54.693 54.840 0.183 0.000 0.811 317 L CB 0.367 42.598 42.059 0.287 0.000 1.184 317 L HN 0.477 nan 8.230 nan 0.000 0.429 318 E N 2.289 122.600 120.200 0.186 0.000 2.316 318 E HA 0.460 4.811 4.350 0.002 0.000 0.258 318 E C -1.036 175.564 176.600 -0.002 0.000 0.952 318 E CA -0.921 55.591 56.400 0.187 0.000 0.818 318 E CB 2.134 31.922 29.700 0.146 0.000 1.260 318 E HN 0.438 nan 8.360 nan 0.000 0.416 319 H N 0.652 119.573 119.070 -0.250 0.000 2.524 319 H HA 0.210 4.767 4.556 0.002 0.000 0.353 319 H C -1.852 173.172 175.328 -0.506 0.000 1.136 319 H CA -2.388 53.356 56.048 -0.507 0.000 1.193 319 H CB 2.026 31.364 29.762 -0.707 0.000 1.558 319 H HN 0.397 nan 8.280 nan 0.000 0.515 320 P HA -0.158 nan 4.420 nan 0.000 0.216 320 P C 1.048 178.125 177.300 -0.371 0.000 1.153 320 P CA 2.128 64.666 63.100 -0.937 0.000 0.858 320 P CB 0.250 31.412 31.700 -0.897 0.000 0.789 321 T N -4.393 110.078 114.554 -0.139 0.000 2.969 321 T HA 0.216 4.567 4.350 0.002 0.000 0.250 321 T C 0.904 175.597 174.700 -0.012 0.000 1.021 321 T CA -0.167 61.930 62.100 -0.006 0.000 1.003 321 T CB -0.552 68.329 68.868 0.022 0.000 1.040 321 T HN -0.057 nan 8.240 nan 0.000 0.492 322 L N 2.576 123.790 121.223 -0.014 0.000 2.328 322 L HA 0.442 4.783 4.340 0.002 0.000 0.280 322 L C 1.061 177.607 176.870 -0.540 0.000 1.111 322 L CA -0.561 53.948 54.840 -0.550 0.000 0.909 322 L CB 0.856 42.174 42.059 -1.235 0.000 1.277 322 L HN 0.032 nan 8.230 nan 0.000 0.433 323 E N 2.824 122.853 120.200 -0.285 0.000 2.130 323 E HA -0.238 4.113 4.350 0.002 0.000 0.196 323 E C 1.738 178.307 176.600 -0.051 0.000 0.998 323 E CA 2.098 58.437 56.400 -0.102 0.000 0.806 323 E CB -0.016 29.691 29.700 0.013 0.000 0.738 323 E HN 0.780 nan 8.360 nan 0.000 0.459 324 W N -0.391 120.965 121.300 0.093 0.000 2.425 324 W HA -0.071 4.590 4.660 0.002 0.000 0.277 324 W C 1.600 178.176 176.519 0.096 0.000 1.231 324 W CA -0.009 57.379 57.345 0.071 0.000 1.248 324 W CB -0.997 28.484 29.460 0.035 0.000 1.117 324 W HN -0.006 nan 8.180 nan 0.000 0.568 325 F N 3.083 122.827 119.950 -0.343 0.000 2.120 325 F HA -0.179 4.349 4.527 0.002 0.000 0.300 325 F C 2.717 178.541 175.800 0.040 0.000 1.095 325 F CA 3.008 60.898 58.000 -0.182 0.000 1.249 325 F CB -0.719 38.001 39.000 -0.468 0.000 0.995 325 F HN -0.072 nan 8.300 nan 0.000 0.480 326 A N -0.051 122.917 122.820 0.247 0.000 2.024 326 A HA -0.092 4.230 4.320 0.002 0.000 0.220 326 A C 2.277 179.925 177.584 0.106 0.000 1.164 326 A CA 1.555 53.700 52.037 0.180 0.000 0.643 326 A CB -1.424 17.655 19.000 0.130 0.000 0.806 326 A HN 0.459 nan 8.150 nan 0.000 0.451 327 A N -0.501 122.389 122.820 0.118 0.000 2.168 327 A HA 0.170 4.491 4.320 0.002 0.000 0.215 327 A C 1.861 179.482 177.584 0.061 0.000 1.152 327 A CA 0.880 52.975 52.037 0.096 0.000 0.716 327 A CB -0.503 18.573 19.000 0.126 0.000 0.794 327 A HN 0.491 nan 8.150 nan 0.000 0.465 328 L N -1.143 120.088 121.223 0.014 0.000 2.465 328 L HA 0.035 4.376 4.340 0.002 0.000 0.224 328 L C 1.896 178.780 176.870 0.023 0.000 1.145 328 L CA 0.615 55.436 54.840 -0.031 0.000 0.834 328 L CB -0.574 41.361 42.059 -0.206 0.000 0.944 328 L HN 0.548 nan 8.230 nan 0.000 0.451 329 G N 0.212 109.030 108.800 0.031 0.000 2.187 329 G HA2 -0.279 3.682 3.960 0.002 0.000 0.261 329 G HA3 -0.279 3.682 3.960 0.002 0.000 0.261 329 G C 0.138 175.034 174.900 -0.007 0.000 1.000 329 G CA -0.141 44.985 45.100 0.044 0.000 0.718 329 G HN 0.112 nan 8.290 nan 0.000 0.519 330 L N 0.516 121.721 121.223 -0.031 0.000 2.461 330 L HA 0.599 4.940 4.340 0.002 0.000 0.272 330 L C 1.164 177.843 176.870 -0.318 0.000 1.197 330 L CA 0.323 55.070 54.840 -0.155 0.000 0.836 330 L CB 0.503 42.570 42.059 0.014 0.000 1.105 330 L HN 0.660 nan 8.230 nan 0.000 0.477 331 R N 2.215 122.303 120.500 -0.686 0.000 2.716 331 R HA 0.524 4.866 4.340 0.002 0.000 0.271 331 R C -1.728 174.514 176.300 -0.097 0.000 1.028 331 R CA -0.940 54.930 56.100 -0.383 0.000 0.883 331 R CB 1.699 31.727 30.300 -0.452 0.000 1.250 331 R HN 0.585 nan 8.270 nan 0.000 0.465 332 W N 1.844 123.102 121.300 -0.069 0.000 3.062 332 W HA 0.394 5.055 4.660 0.002 0.000 0.336 332 W C -1.105 175.486 176.519 0.121 0.000 1.224 332 W CA -1.061 56.322 57.345 0.063 0.000 1.159 332 W CB 2.087 31.487 29.460 -0.099 0.000 1.454 332 W HN 0.682 nan 8.180 nan 0.000 0.569 333 Y N 0.859 121.060 120.300 -0.165 0.000 2.301 333 Y HA 0.540 5.091 4.550 0.002 0.000 0.328 333 Y C 0.856 176.979 175.900 0.373 0.000 1.242 333 Y CA -0.037 58.062 58.100 -0.002 0.000 1.323 333 Y CB 0.251 38.577 38.460 -0.224 0.000 1.266 333 Y HN 0.367 nan 8.280 nan 0.000 0.527 334 A N 2.265 125.352 122.820 0.446 0.000 1.968 334 A HA 0.013 4.334 4.320 0.002 0.000 0.217 334 A C 0.547 178.507 177.584 0.626 0.000 1.169 334 A CA 0.615 52.947 52.037 0.490 0.000 0.638 334 A CB -0.344 18.790 19.000 0.224 0.000 0.812 334 A HN 0.687 nan 8.150 nan 0.000 0.446 335 L N 1.728 123.276 121.223 0.542 0.000 2.277 335 L HA 0.426 4.768 4.340 0.002 0.000 0.284 335 L C -2.606 174.438 176.870 0.290 0.000 1.028 335 L CA -2.269 52.781 54.840 0.349 0.000 0.835 335 L CB 1.697 43.889 42.059 0.223 0.000 1.215 335 L HN -0.043 nan 8.230 nan 0.000 0.425 336 P HA 0.332 nan 4.420 nan 0.000 0.291 336 P C -1.349 175.873 177.300 -0.129 0.000 1.340 336 P CA -0.289 62.673 63.100 -0.230 0.000 0.799 336 P CB 1.326 32.516 31.700 -0.850 0.000 0.917 337 A N 4.477 127.238 122.820 -0.099 0.000 2.702 337 A HA 0.390 4.711 4.320 0.002 0.000 0.305 337 A C -0.231 177.144 177.584 -0.348 0.000 1.213 337 A CA -0.620 51.290 52.037 -0.212 0.000 0.745 337 A CB 0.603 19.513 19.000 -0.150 0.000 1.161 337 A HN 0.282 nan 8.150 nan 0.000 0.445 338 V N 2.493 122.030 119.914 -0.629 0.000 2.585 338 V HA 0.227 4.348 4.120 0.002 0.000 0.296 338 V C 1.326 177.020 176.094 -0.668 0.000 1.035 338 V CA 1.361 63.240 62.300 -0.702 0.000 1.084 338 V CB 1.108 32.336 31.823 -0.992 0.000 0.953 338 V HN 1.116 nan 8.190 nan 0.000 0.483 339 S N 1.528 117.044 115.700 -0.306 0.000 2.787 339 S HA 0.066 4.537 4.470 0.002 0.000 0.255 339 S C 0.701 175.294 174.600 -0.013 0.000 1.051 339 S CA 0.087 58.200 58.200 -0.146 0.000 1.124 339 S CB -0.305 62.840 63.200 -0.091 0.000 1.104 339 S HN 0.917 nan 8.310 nan 0.000 0.623 340 N N 0.418 119.118 118.700 -0.001 0.000 2.282 340 N HA 0.343 5.084 4.740 0.002 0.000 0.240 340 N C -0.171 175.405 175.510 0.111 0.000 1.182 340 N CA -0.512 52.581 53.050 0.072 0.000 0.874 340 N CB 0.232 38.764 38.487 0.074 0.000 1.126 340 N HN 0.248 nan 8.380 nan 0.000 0.516 341 M N 1.473 121.153 119.600 0.133 0.000 2.409 341 M HA 0.315 4.796 4.480 0.002 0.000 0.329 341 M C -0.482 175.979 176.300 0.269 0.000 1.180 341 M CA -0.861 54.567 55.300 0.213 0.000 1.053 341 M CB 2.451 35.205 32.600 0.255 0.000 1.586 341 M HN 0.183 nan 8.290 nan 0.000 0.461 342 L N 3.362 124.717 121.223 0.220 0.000 2.292 342 L HA 0.483 4.824 4.340 0.002 0.000 0.284 342 L C -1.236 175.758 176.870 0.207 0.000 1.065 342 L CA -0.778 54.176 54.840 0.190 0.000 0.806 342 L CB 0.895 43.015 42.059 0.102 0.000 1.175 342 L HN 0.604 nan 8.230 nan 0.000 0.431 343 L N 5.323 126.663 121.223 0.195 0.000 2.272 343 L HA 0.464 4.805 4.340 0.002 0.000 0.289 343 L C -0.564 176.320 176.870 0.024 0.000 1.032 343 L CA 0.215 55.053 54.840 -0.004 0.000 0.810 343 L CB 1.190 43.231 42.059 -0.029 0.000 1.205 343 L HN 0.651 nan 8.230 nan 0.000 0.422 344 E N 6.606 126.730 120.200 -0.127 0.000 2.145 344 E HA 0.417 4.768 4.350 0.002 0.000 0.270 344 E C -1.646 174.861 176.600 -0.155 0.000 0.906 344 E CA -0.437 55.908 56.400 -0.091 0.000 0.761 344 E CB 1.146 30.790 29.700 -0.092 0.000 1.116 344 E HN 0.729 nan 8.360 nan 0.000 0.408 345 I N 2.579 123.065 120.570 -0.140 0.000 2.500 345 I HA 0.285 4.456 4.170 0.002 0.000 0.286 345 I C 0.800 176.690 176.117 -0.379 0.000 1.063 345 I CA -0.627 60.464 61.300 -0.348 0.000 1.062 345 I CB 2.034 39.771 38.000 -0.438 0.000 1.223 345 I HN 0.777 nan 8.210 nan 0.000 0.435 346 G N 4.081 112.682 108.800 -0.331 0.000 2.258 346 G HA2 -0.134 3.827 3.960 0.002 0.000 0.274 346 G HA3 -0.134 3.827 3.960 0.002 0.000 0.274 346 G C 1.027 175.987 174.900 0.100 0.000 1.021 346 G CA 0.665 45.748 45.100 -0.030 0.000 0.798 346 G HN 1.620 nan 8.290 nan 0.000 0.507 347 G N -2.011 106.794 108.800 0.008 0.000 2.205 347 G HA2 -0.245 3.716 3.960 0.002 0.000 0.261 347 G HA3 -0.245 3.716 3.960 0.002 0.000 0.261 347 G C 0.499 175.362 174.900 -0.060 0.000 0.980 347 G CA 0.607 45.715 45.100 0.013 0.000 0.632 347 G HN 1.297 nan 8.290 nan 0.000 0.533 348 L N 0.515 121.650 121.223 -0.146 0.000 2.399 348 L HA 0.613 4.954 4.340 0.002 0.000 0.266 348 L C 0.378 177.037 176.870 -0.352 0.000 1.114 348 L CA -0.437 54.202 54.840 -0.335 0.000 0.804 348 L CB 1.076 42.833 42.059 -0.503 0.000 1.146 348 L HN 0.180 nan 8.230 nan 0.000 0.451 349 E N 2.197 122.096 120.200 -0.502 0.000 2.224 349 E HA 0.376 4.727 4.350 0.002 0.000 0.265 349 E C -1.571 174.731 176.600 -0.497 0.000 0.878 349 E CA -0.421 55.775 56.400 -0.341 0.000 0.759 349 E CB 1.989 31.583 29.700 -0.177 0.000 1.164 349 E HN 0.273 nan 8.360 nan 0.000 0.414 350 F N 1.919 121.848 119.950 -0.036 0.000 2.359 350 F HA 0.101 4.629 4.527 0.002 0.000 0.370 350 F C 1.476 177.320 175.800 0.073 0.000 1.077 350 F CA -0.472 57.534 58.000 0.009 0.000 1.136 350 F CB 1.203 40.189 39.000 -0.023 0.000 1.387 350 F HN 0.435 nan 8.300 nan 0.000 0.468 351 S N 1.262 117.073 115.700 0.184 0.000 2.447 351 S HA 0.145 4.616 4.470 0.002 0.000 0.233 351 S C 0.852 175.589 174.600 0.228 0.000 1.006 351 S CA 0.438 58.743 58.200 0.175 0.000 0.957 351 S CB 0.054 63.335 63.200 0.135 0.000 0.773 351 S HN 0.478 nan 8.310 nan 0.000 0.507 352 A N 0.470 123.471 122.820 0.301 0.000 2.410 352 A HA 0.830 5.151 4.320 0.002 0.000 0.289 352 A C -0.224 177.623 177.584 0.438 0.000 1.200 352 A CA -0.196 52.046 52.037 0.341 0.000 0.751 352 A CB 1.020 20.198 19.000 0.296 0.000 1.161 352 A HN 0.998 nan 8.150 nan 0.000 0.459 353 A N 4.199 127.225 122.820 0.343 0.000 3.277 353 A HA 0.638 4.959 4.320 0.002 0.000 0.281 353 A C -3.094 174.658 177.584 0.280 0.000 1.179 353 A CA -0.926 51.275 52.037 0.272 0.000 0.879 353 A CB 0.471 19.627 19.000 0.260 0.000 1.374 353 A HN 0.502 nan 8.150 nan 0.000 0.590 354 P HA 0.512 nan 4.420 nan 0.000 0.271 354 P C -0.769 176.556 177.300 0.042 0.000 1.216 354 P CA 0.240 63.312 63.100 -0.046 0.000 0.776 354 P CB 0.432 32.048 31.700 -0.140 0.000 0.881 355 F N -0.458 119.443 119.950 -0.081 0.000 2.588 355 F HA 0.791 5.319 4.527 0.002 0.000 0.314 355 F C -0.552 175.192 175.800 -0.093 0.000 1.069 355 F CA -1.127 56.843 58.000 -0.049 0.000 0.931 355 F CB 1.622 40.491 39.000 -0.218 0.000 1.260 355 F HN 0.396 nan 8.300 nan 0.000 0.465 356 S N 0.151 115.964 115.700 0.188 0.000 2.588 356 S HA 0.957 5.428 4.470 0.002 0.000 0.275 356 S C -0.699 173.872 174.600 -0.048 0.000 1.130 356 S CA -0.210 58.023 58.200 0.055 0.000 0.855 356 S CB 1.522 64.828 63.200 0.176 0.000 1.116 356 S HN 1.418 nan 8.310 nan 0.000 0.472 357 G N -0.126 108.596 108.800 -0.129 0.000 3.366 357 G HA2 0.732 4.693 3.960 0.002 0.000 0.179 357 G HA3 0.732 4.693 3.960 0.002 0.000 0.179 357 G C -1.502 173.410 174.900 0.019 0.000 1.143 357 G CA -0.399 44.568 45.100 -0.222 0.000 0.810 357 G HN 1.070 nan 8.290 nan 0.000 0.697 358 W N -1.502 119.805 121.300 0.011 0.000 2.975 358 W HA 0.818 5.479 4.660 0.002 0.000 0.342 358 W C -1.614 174.901 176.519 -0.007 0.000 1.168 358 W CA -2.110 55.257 57.345 0.036 0.000 1.141 358 W CB 0.488 30.016 29.460 0.114 0.000 1.445 358 W HN 0.388 nan 8.180 nan 0.000 0.560 359 Y N 2.609 123.103 120.300 0.324 0.000 2.336 359 Y HA 0.254 4.805 4.550 0.002 0.000 0.331 359 Y C 0.919 176.889 175.900 0.117 0.000 1.211 359 Y CA -0.569 57.599 58.100 0.113 0.000 1.346 359 Y CB 1.146 39.577 38.460 -0.048 0.000 1.271 359 Y HN 0.428 nan 8.280 nan 0.000 0.538 360 M N 2.321 122.065 119.600 0.239 0.000 2.209 360 M HA 0.185 4.666 4.480 0.002 0.000 0.355 360 M C 1.029 177.340 176.300 0.017 0.000 1.171 360 M CA -0.256 55.123 55.300 0.132 0.000 1.069 360 M CB 1.103 33.758 32.600 0.090 0.000 1.622 360 M HN 0.857 nan 8.290 nan 0.000 0.459 361 S N 1.439 117.105 115.700 -0.057 0.000 2.407 361 S HA -0.198 4.273 4.470 0.002 0.000 0.235 361 S C 1.475 175.946 174.600 -0.215 0.000 1.036 361 S CA 2.161 60.245 58.200 -0.192 0.000 1.013 361 S CB -1.396 61.727 63.200 -0.127 0.000 0.820 361 S HN 0.930 nan 8.310 nan 0.000 0.476 362 T N 0.532 114.987 114.554 -0.165 0.000 2.915 362 T HA -0.044 4.307 4.350 0.002 0.000 0.269 362 T C 1.563 176.120 174.700 -0.238 0.000 1.071 362 T CA 1.174 63.130 62.100 -0.240 0.000 1.132 362 T CB -0.623 68.058 68.868 -0.312 0.000 0.878 362 T HN 0.615 nan 8.240 nan 0.000 0.479 363 E N 1.108 121.195 120.200 -0.189 0.000 2.097 363 E HA -0.108 4.244 4.350 0.002 0.000 0.196 363 E C 2.032 178.407 176.600 -0.375 0.000 1.000 363 E CA 1.550 57.844 56.400 -0.177 0.000 0.804 363 E CB -0.379 29.347 29.700 0.044 0.000 0.740 363 E HN 0.612 nan 8.360 nan 0.000 0.454 364 I N 0.042 120.269 120.570 -0.572 0.000 2.499 364 I HA -0.007 4.164 4.170 0.002 0.000 0.243 364 I C 2.630 178.436 176.117 -0.518 0.000 1.085 364 I CA 0.720 61.512 61.300 -0.848 0.000 1.422 364 I CB -0.553 36.808 38.000 -1.065 0.000 1.165 364 I HN 0.082 nan 8.210 nan 0.000 0.440 365 G N 0.555 109.136 108.800 -0.364 0.000 2.440 365 G HA2 -0.190 3.771 3.960 0.002 0.000 0.218 365 G HA3 -0.190 3.771 3.960 0.002 0.000 0.218 365 G C 1.583 176.381 174.900 -0.169 0.000 1.154 365 G CA 1.757 46.731 45.100 -0.211 0.000 0.767 365 G HN 0.311 nan 8.290 nan 0.000 0.552 366 T N -0.146 114.285 114.554 -0.206 0.000 3.146 366 T HA 0.114 4.465 4.350 0.002 0.000 0.235 366 T C 2.495 177.097 174.700 -0.165 0.000 0.985 366 T CA 0.238 62.237 62.100 -0.170 0.000 1.265 366 T CB 0.033 68.783 68.868 -0.197 0.000 0.946 366 T HN 0.005 nan 8.240 nan 0.000 0.418 367 R N 2.109 122.492 120.500 -0.195 0.000 2.064 367 R HA 0.092 4.433 4.340 0.002 0.000 0.228 367 R C 2.163 178.358 176.300 -0.175 0.000 1.144 367 R CA 1.219 57.215 56.100 -0.174 0.000 0.932 367 R CB -1.249 28.949 30.300 -0.170 0.000 0.833 367 R HN 0.324 nan 8.270 nan 0.000 0.429 368 N N 0.963 119.512 118.700 -0.251 0.000 2.120 368 N HA -0.091 4.650 4.740 0.002 0.000 0.188 368 N C 1.980 177.441 175.510 -0.082 0.000 1.024 368 N CA 1.081 53.987 53.050 -0.240 0.000 0.852 368 N CB -0.231 37.820 38.487 -0.727 0.000 1.003 368 N HN 0.202 nan 8.380 nan 0.000 0.424 369 L N -1.020 120.107 121.223 -0.159 0.000 2.307 369 L HA 0.083 4.424 4.340 0.002 0.000 0.211 369 L C 1.449 178.353 176.870 0.058 0.000 1.099 369 L CA 0.383 55.221 54.840 -0.003 0.000 0.816 369 L CB 0.202 42.229 42.059 -0.055 0.000 0.952 369 L HN 0.156 nan 8.230 nan 0.000 0.455 370 C N -1.651 117.643 119.300 -0.010 0.000 3.188 370 C HA 0.167 4.628 4.460 0.002 0.000 0.315 370 C C 0.673 175.656 174.990 -0.012 0.000 1.285 370 C CA -0.874 58.148 59.018 0.007 0.000 1.729 370 C CB -0.138 27.593 27.740 -0.016 0.000 2.257 370 C HN 0.301 nan 8.230 nan 0.000 0.645 371 D N 2.979 123.341 120.400 -0.063 0.000 2.525 371 D HA 0.016 4.657 4.640 0.002 0.000 0.235 371 D C -1.177 175.092 176.300 -0.050 0.000 1.137 371 D CA -0.964 52.975 54.000 -0.102 0.000 0.868 371 D CB 0.606 41.211 40.800 -0.325 0.000 1.180 371 D HN 0.226 nan 8.370 nan 0.000 0.465 372 P HA -0.132 nan 4.420 nan 0.000 0.221 372 P C 0.756 178.126 177.300 0.117 0.000 1.150 372 P CA 1.168 64.327 63.100 0.099 0.000 0.800 372 P CB 0.019 31.796 31.700 0.128 0.000 0.787 373 H N -1.934 117.148 119.070 0.021 0.000 2.526 373 H HA 0.322 4.880 4.556 0.002 0.000 0.274 373 H C 0.917 176.254 175.328 0.015 0.000 0.999 373 H CA -0.189 55.868 56.048 0.015 0.000 1.157 373 H CB -0.064 29.707 29.762 0.015 0.000 1.407 373 H HN -0.013 nan 8.280 nan 0.000 0.568 374 R N -0.108 120.261 120.500 -0.219 0.000 3.006 374 R HA 0.168 4.509 4.340 0.002 0.000 0.150 374 R C 1.194 177.460 176.300 -0.056 0.000 1.285 374 R CA -0.725 55.297 56.100 -0.131 0.000 0.813 374 R CB -0.830 29.414 30.300 -0.095 0.000 1.582 374 R HN 0.100 nan 8.270 nan 0.000 0.441 375 Y N 1.652 121.971 120.300 0.032 0.000 2.421 375 Y HA -0.077 4.474 4.550 0.002 0.000 0.292 375 Y C 0.831 176.758 175.900 0.045 0.000 1.136 375 Y CA 1.401 59.538 58.100 0.061 0.000 1.255 375 Y CB -0.161 38.379 38.460 0.134 0.000 0.991 375 Y HN 0.553 nan 8.280 nan 0.000 0.552 376 N N 0.915 119.709 118.700 0.156 0.000 2.714 376 N HA -0.224 4.517 4.740 0.002 0.000 0.253 376 N C 0.376 175.964 175.510 0.131 0.000 1.024 376 N CA 0.458 53.573 53.050 0.110 0.000 0.726 376 N CB -1.078 37.456 38.487 0.078 0.000 0.908 376 N HN 0.644 nan 8.380 nan 0.000 0.542 377 I N -3.178 117.479 120.570 0.146 0.000 3.883 377 I HA 0.049 4.220 4.170 0.002 0.000 0.326 377 I C 1.789 177.992 176.117 0.144 0.000 1.283 377 I CA -0.424 60.959 61.300 0.138 0.000 1.161 377 I CB 0.014 38.097 38.000 0.138 0.000 1.012 377 I HN 0.090 nan 8.210 nan 0.000 0.421 378 L N 1.490 122.812 121.223 0.165 0.000 2.012 378 L HA -0.172 4.169 4.340 0.002 0.000 0.210 378 L C 2.557 179.617 176.870 0.316 0.000 1.073 378 L CA 1.910 56.883 54.840 0.222 0.000 0.748 378 L CB -0.947 41.228 42.059 0.193 0.000 0.891 378 L HN 0.398 nan 8.230 nan 0.000 0.431 379 E N -0.727 119.651 120.200 0.297 0.000 2.031 379 E HA -0.230 4.121 4.350 0.002 0.000 0.193 379 E C 1.813 178.435 176.600 0.038 0.000 0.994 379 E CA 1.416 57.921 56.400 0.175 0.000 0.800 379 E CB -0.007 29.745 29.700 0.087 0.000 0.752 379 E HN 0.504 nan 8.360 nan 0.000 0.447 380 D N 0.154 120.578 120.400 0.041 0.000 2.126 380 D HA -0.179 4.462 4.640 0.002 0.000 0.190 380 D C 2.066 178.349 176.300 -0.028 0.000 1.001 380 D CA 1.190 55.184 54.000 -0.010 0.000 0.841 380 D CB -0.395 40.412 40.800 0.011 0.000 0.949 380 D HN 0.073 nan 8.370 nan 0.000 0.446 381 V N 1.283 121.233 119.914 0.060 0.000 2.343 381 V HA -0.234 3.887 4.120 0.002 0.000 0.247 381 V C 2.516 178.669 176.094 0.099 0.000 1.051 381 V CA 1.827 64.204 62.300 0.129 0.000 1.036 381 V CB -0.801 31.178 31.823 0.260 0.000 0.654 381 V HN 0.207 nan 8.190 nan 0.000 0.451 382 A N -0.386 122.507 122.820 0.123 0.000 1.930 382 A HA -0.125 4.196 4.320 0.002 0.000 0.217 382 A C 2.390 179.932 177.584 -0.069 0.000 1.175 382 A CA 1.833 53.935 52.037 0.109 0.000 0.627 382 A CB -0.575 18.569 19.000 0.240 0.000 0.815 382 A HN 0.332 nan 8.150 nan 0.000 0.443 383 V N -0.784 119.041 119.914 -0.148 0.000 2.343 383 V HA -0.315 3.806 4.120 0.002 0.000 0.247 383 V C 2.639 178.564 176.094 -0.282 0.000 1.051 383 V CA 2.037 64.211 62.300 -0.208 0.000 1.036 383 V CB -1.026 30.679 31.823 -0.197 0.000 0.654 383 V HN 0.714 nan 8.190 nan 0.000 0.451 384 C N -0.354 118.707 119.300 -0.399 0.000 2.413 384 C HA -0.198 4.264 4.460 0.002 0.000 0.277 384 C C 2.622 177.154 174.990 -0.763 0.000 1.265 384 C CA 1.139 59.657 59.018 -0.832 0.000 1.752 384 C CB -1.033 25.858 27.740 -1.414 0.000 1.998 384 C HN 0.525 nan 8.230 nan 0.000 0.489 385 M N 0.193 119.603 119.600 -0.316 0.000 2.618 385 M HA 0.019 4.500 4.480 0.002 0.000 0.240 385 M C 0.563 176.838 176.300 -0.041 0.000 1.123 385 M CA 0.747 56.042 55.300 -0.009 0.000 1.060 385 M CB -0.560 32.139 32.600 0.164 0.000 1.535 385 M HN 0.277 nan 8.290 nan 0.000 0.507 386 D N 1.715 122.035 120.400 -0.133 0.000 2.686 386 D HA -0.174 4.467 4.640 0.002 0.000 0.235 386 D C -0.816 175.450 176.300 -0.056 0.000 1.160 386 D CA 0.526 54.464 54.000 -0.103 0.000 0.645 386 D CB -0.818 39.931 40.800 -0.086 0.000 1.039 386 D HN 0.339 nan 8.370 nan 0.000 0.423 387 L N -0.153 121.041 121.223 -0.047 0.000 2.456 387 L HA 0.313 4.654 4.340 0.002 0.000 0.257 387 L C 0.994 177.815 176.870 -0.082 0.000 1.162 387 L CA -0.724 54.114 54.840 -0.004 0.000 0.808 387 L CB 0.511 42.628 42.059 0.097 0.000 1.136 387 L HN 0.039 nan 8.230 nan 0.000 0.466 388 D N 0.240 120.618 120.400 -0.037 0.000 2.344 388 D HA 0.031 4.672 4.640 0.002 0.000 0.253 388 D C 0.515 176.689 176.300 -0.210 0.000 1.255 388 D CA 0.201 54.152 54.000 -0.081 0.000 0.894 388 D CB 1.152 41.951 40.800 -0.002 0.000 1.067 388 D HN 0.412 nan 8.370 nan 0.000 0.492 389 T N 3.563 117.874 114.554 -0.405 0.000 3.086 389 T HA 0.074 4.425 4.350 0.002 0.000 0.250 389 T C 1.691 176.161 174.700 -0.385 0.000 1.074 389 T CA 0.108 61.719 62.100 -0.816 0.000 0.988 389 T CB 0.162 68.502 68.868 -0.880 0.000 0.988 389 T HN 0.350 nan 8.240 nan 0.000 0.530 390 R N 0.504 120.909 120.500 -0.159 0.000 2.193 390 R HA 0.112 4.453 4.340 0.002 0.000 0.213 390 R C 1.060 177.388 176.300 0.046 0.000 1.055 390 R CA 0.627 56.697 56.100 -0.049 0.000 0.995 390 R CB 0.158 30.436 30.300 -0.037 0.000 0.893 390 R HN 0.131 nan 8.270 nan 0.000 0.459 391 T N -1.459 113.165 114.554 0.118 0.000 2.896 391 T HA 0.148 4.499 4.350 0.002 0.000 0.297 391 T C 0.993 175.873 174.700 0.301 0.000 1.108 391 T CA -0.588 61.613 62.100 0.168 0.000 1.004 391 T CB 1.948 70.879 68.868 0.104 0.000 1.159 391 T HN 0.158 nan 8.240 nan 0.000 0.499 392 T N -0.309 114.366 114.554 0.202 0.000 3.014 392 T HA 0.004 4.355 4.350 0.002 0.000 0.263 392 T C 2.068 176.809 174.700 0.068 0.000 1.078 392 T CA 1.255 63.430 62.100 0.125 0.000 1.135 392 T CB -0.513 68.381 68.868 0.043 0.000 0.895 392 T HN 0.623 nan 8.240 nan 0.000 0.480 393 S N 2.230 117.979 115.700 0.082 0.000 2.515 393 S HA -0.055 4.416 4.470 0.002 0.000 0.231 393 S C 2.158 176.801 174.600 0.071 0.000 0.987 393 S CA 0.764 58.997 58.200 0.055 0.000 0.936 393 S CB -0.840 62.387 63.200 0.045 0.000 0.766 393 S HN 0.704 nan 8.310 nan 0.000 0.528 394 S N 1.898 117.675 115.700 0.128 0.000 2.481 394 S HA 0.128 4.599 4.470 0.002 0.000 0.231 394 S C 1.039 175.717 174.600 0.130 0.000 0.996 394 S CA 0.538 58.824 58.200 0.144 0.000 0.942 394 S CB -1.052 62.270 63.200 0.203 0.000 0.768 394 S HN 0.702 nan 8.310 nan 0.000 0.520 395 L N 0.431 121.696 121.223 0.071 0.000 3.865 395 L HA -0.173 4.168 4.340 0.002 0.000 0.408 395 L C 1.611 178.479 176.870 -0.004 0.000 1.209 395 L CA 0.684 55.505 54.840 -0.031 0.000 0.940 395 L CB -2.587 39.466 42.059 -0.010 0.000 1.971 395 L HN 0.743 nan 8.230 nan 0.000 0.899 396 W N 0.087 121.398 121.300 0.018 0.000 2.363 396 W HA -0.156 4.505 4.660 0.001 0.000 0.296 396 W C 1.714 178.249 176.519 0.027 0.000 1.212 396 W CA 1.374 58.732 57.345 0.022 0.000 1.260 396 W CB -0.679 28.791 29.460 0.015 0.000 1.131 396 W HN 0.289 nan 8.180 nan 0.000 0.530 397 K N 1.126 121.107 120.400 -0.698 0.000 2.026 397 K HA -0.163 4.158 4.320 0.002 0.000 0.208 397 K C 1.554 178.019 176.600 -0.225 0.000 1.048 397 K CA 2.378 58.279 56.287 -0.643 0.000 0.929 397 K CB -0.422 31.518 32.500 -0.934 0.000 0.713 397 K HN 0.044 nan 8.250 nan 0.000 0.439 398 D N 0.795 121.080 120.400 -0.191 0.000 2.117 398 D HA -0.140 4.501 4.640 0.002 0.000 0.197 398 D C 1.714 178.005 176.300 -0.014 0.000 0.987 398 D CA 1.277 55.224 54.000 -0.089 0.000 0.829 398 D CB -0.001 40.754 40.800 -0.074 0.000 0.961 398 D HN 0.125 nan 8.370 nan 0.000 0.460 399 K N 0.376 120.791 120.400 0.026 0.000 2.026 399 K HA -0.019 4.302 4.320 0.002 0.000 0.208 399 K C 2.216 178.879 176.600 0.106 0.000 1.048 399 K CA 1.185 57.518 56.287 0.077 0.000 0.929 399 K CB -0.164 32.402 32.500 0.110 0.000 0.713 399 K HN 0.102 nan 8.250 nan 0.000 0.439 400 A N 1.373 124.278 122.820 0.142 0.000 1.930 400 A HA -0.050 4.272 4.320 0.002 0.000 0.217 400 A C 2.340 180.008 177.584 0.140 0.000 1.175 400 A CA 1.618 53.766 52.037 0.185 0.000 0.627 400 A CB -0.579 18.576 19.000 0.258 0.000 0.815 400 A HN 0.327 nan 8.150 nan 0.000 0.443 401 A N -0.492 122.372 122.820 0.073 0.000 1.933 401 A HA -0.014 4.307 4.320 0.002 0.000 0.218 401 A C 2.216 179.818 177.584 0.031 0.000 1.175 401 A CA 1.794 53.851 52.037 0.033 0.000 0.628 401 A CB -0.846 18.137 19.000 -0.029 0.000 0.814 401 A HN 0.357 nan 8.150 nan 0.000 0.444 402 V N 0.146 120.085 119.914 0.041 0.000 2.307 402 V HA -0.195 3.926 4.120 0.002 0.000 0.245 402 V C 2.581 178.715 176.094 0.067 0.000 1.045 402 V CA 2.125 64.454 62.300 0.049 0.000 1.024 402 V CB -0.674 31.183 31.823 0.056 0.000 0.651 402 V HN 0.491 nan 8.190 nan 0.000 0.449 403 E N 0.025 120.283 120.200 0.096 0.000 2.118 403 E HA -0.170 4.181 4.350 0.002 0.000 0.195 403 E C 2.059 178.700 176.600 0.068 0.000 0.992 403 E CA 1.348 57.819 56.400 0.117 0.000 0.804 403 E CB -0.364 29.377 29.700 0.069 0.000 0.741 403 E HN 0.602 nan 8.360 nan 0.000 0.458 404 I N 1.015 121.645 120.570 0.100 0.000 2.252 404 I HA -0.270 3.901 4.170 0.002 0.000 0.245 404 I C 1.738 177.855 176.117 -0.000 0.000 1.102 404 I CA 1.018 62.384 61.300 0.109 0.000 1.385 404 I CB -0.300 37.816 38.000 0.193 0.000 1.064 404 I HN 0.043 nan 8.210 nan 0.000 0.414 405 N N 0.670 119.361 118.700 -0.014 0.000 2.120 405 N HA -0.190 4.551 4.740 0.002 0.000 0.188 405 N C 1.691 177.175 175.510 -0.043 0.000 1.024 405 N CA 0.950 53.972 53.050 -0.048 0.000 0.852 405 N CB -0.258 38.205 38.487 -0.040 0.000 1.003 405 N HN 0.134 nan 8.380 nan 0.000 0.424 406 L N 0.858 122.062 121.223 -0.033 0.000 2.042 406 L HA -0.055 4.287 4.340 0.002 0.000 0.210 406 L C 2.022 178.801 176.870 -0.153 0.000 1.076 406 L CA 1.499 56.291 54.840 -0.080 0.000 0.749 406 L CB -1.012 40.995 42.059 -0.087 0.000 0.893 406 L HN 0.186 nan 8.230 nan 0.000 0.432 407 A N -1.447 121.247 122.820 -0.209 0.000 1.940 407 A HA -0.163 4.158 4.320 0.002 0.000 0.219 407 A C 2.294 179.827 177.584 -0.086 0.000 1.176 407 A CA 2.023 53.877 52.037 -0.304 0.000 0.631 407 A CB -1.030 17.518 19.000 -0.753 0.000 0.814 407 A HN 0.300 nan 8.150 nan 0.000 0.446 408 V N -0.108 119.772 119.914 -0.055 0.000 2.307 408 V HA -0.239 3.882 4.120 0.002 0.000 0.245 408 V C 2.571 178.677 176.094 0.020 0.000 1.045 408 V CA 1.899 64.194 62.300 -0.007 0.000 1.024 408 V CB -0.742 30.990 31.823 -0.151 0.000 0.651 408 V HN 0.571 nan 8.190 nan 0.000 0.449 409 L N -0.500 120.703 121.223 -0.033 0.000 1.989 409 L HA -0.268 4.073 4.340 0.002 0.000 0.211 409 L C 2.623 179.529 176.870 0.061 0.000 1.071 409 L CA 2.362 57.202 54.840 -0.001 0.000 0.749 409 L CB -0.837 41.219 42.059 -0.006 0.000 0.890 409 L HN 0.473 nan 8.230 nan 0.000 0.431 410 H N -0.289 118.744 119.070 -0.061 0.000 2.319 410 H HA -0.169 4.388 4.556 0.002 0.000 0.299 410 H C 2.328 177.647 175.328 -0.016 0.000 1.092 410 H CA 2.127 58.128 56.048 -0.079 0.000 1.302 410 H CB -0.033 29.616 29.762 -0.189 0.000 1.373 410 H HN 0.203 nan 8.280 nan 0.000 0.497 411 S N -0.466 115.219 115.700 -0.025 0.000 2.383 411 S HA -0.095 4.376 4.470 0.002 0.000 0.227 411 S C 1.931 176.508 174.600 -0.039 0.000 1.026 411 S CA 1.076 59.238 58.200 -0.063 0.000 0.981 411 S CB -0.406 62.836 63.200 0.070 0.000 0.818 411 S HN 0.308 nan 8.310 nan 0.000 0.472 412 F N 1.961 121.853 119.950 -0.097 0.000 2.146 412 F HA -0.061 4.467 4.527 0.002 0.000 0.298 412 F C 2.666 178.413 175.800 -0.089 0.000 1.096 412 F CA 1.046 59.010 58.000 -0.060 0.000 1.275 412 F CB -0.594 38.394 39.000 -0.021 0.000 1.008 412 F HN 0.178 nan 8.300 nan 0.000 0.480 413 Q N -0.610 119.224 119.800 0.057 0.000 2.167 413 Q HA -0.184 4.157 4.340 0.002 0.000 0.202 413 Q C 2.157 178.089 176.000 -0.112 0.000 0.970 413 Q CA 1.167 56.950 55.803 -0.033 0.000 0.855 413 Q CB -0.330 28.383 28.738 -0.042 0.000 0.911 413 Q HN 0.339 nan 8.270 nan 0.000 0.438 414 L N -0.045 121.053 121.223 -0.209 0.000 2.109 414 L HA -0.018 4.323 4.340 0.002 0.000 0.207 414 L C 1.846 178.627 176.870 -0.149 0.000 1.086 414 L CA 1.697 56.403 54.840 -0.224 0.000 0.760 414 L CB -0.394 41.452 42.059 -0.355 0.000 0.910 414 L HN 0.094 nan 8.230 nan 0.000 0.437 415 A N -1.553 121.175 122.820 -0.153 0.000 2.238 415 A HA 0.035 4.356 4.320 0.002 0.000 0.208 415 A C 0.690 178.205 177.584 -0.114 0.000 1.177 415 A CA 0.004 51.954 52.037 -0.145 0.000 0.804 415 A CB -0.328 18.545 19.000 -0.212 0.000 0.823 415 A HN 0.346 nan 8.150 nan 0.000 0.482 416 K N -0.862 119.485 120.400 -0.088 0.000 3.244 416 K HA -0.126 4.195 4.320 0.002 0.000 0.270 416 K C -0.770 175.799 176.600 -0.052 0.000 1.016 416 K CA 0.753 57.002 56.287 -0.062 0.000 0.754 416 K CB -2.447 30.017 32.500 -0.060 0.000 1.326 416 K HN 0.295 nan 8.250 nan 0.000 0.465 417 V N 0.895 120.792 119.914 -0.028 0.000 2.540 417 V HA 0.224 4.345 4.120 0.002 0.000 0.302 417 V C 0.636 176.822 176.094 0.153 0.000 1.035 417 V CA -0.822 61.495 62.300 0.029 0.000 0.873 417 V CB 2.193 33.968 31.823 -0.079 0.000 0.992 417 V HN 0.311 nan 8.190 nan 0.000 0.428 418 T N 5.964 120.566 114.554 0.081 0.000 2.871 418 T HA 0.422 4.773 4.350 0.002 0.000 0.296 418 T C -0.322 174.442 174.700 0.106 0.000 0.998 418 T CA 0.780 62.845 62.100 -0.058 0.000 1.162 418 T CB 0.069 68.747 68.868 -0.317 0.000 0.947 418 T HN 0.494 nan 8.240 nan 0.000 0.536 419 I N 3.296 123.878 120.570 0.020 0.000 2.841 419 I HA 0.639 4.811 4.170 0.002 0.000 0.298 419 I C -1.322 174.826 176.117 0.052 0.000 1.304 419 I CA -0.813 60.530 61.300 0.071 0.000 1.019 419 I CB 2.099 40.071 38.000 -0.046 0.000 1.282 419 I HN 0.446 nan 8.210 nan 0.000 0.432 420 V N 5.695 125.703 119.914 0.156 0.000 2.735 420 V HA 0.638 4.760 4.120 0.002 0.000 0.310 420 V C -1.186 174.967 176.094 0.098 0.000 1.061 420 V CA -0.261 62.127 62.300 0.146 0.000 0.913 420 V CB 2.153 34.144 31.823 0.279 0.000 1.005 420 V HN 0.923 nan 8.190 nan 0.000 0.428 421 D N 3.193 123.632 120.400 0.064 0.000 2.388 421 D HA 0.265 4.906 4.640 0.002 0.000 0.254 421 D C 1.094 177.402 176.300 0.013 0.000 1.111 421 D CA 0.015 54.044 54.000 0.049 0.000 0.993 421 D CB 0.535 41.339 40.800 0.007 0.000 1.118 421 D HN 0.714 nan 8.370 nan 0.000 0.502 422 H N -0.684 118.309 119.070 -0.128 0.000 2.524 422 H HA -0.074 4.484 4.556 0.002 0.000 0.282 422 H C 0.891 176.083 175.328 -0.226 0.000 1.016 422 H CA 1.088 57.020 56.048 -0.194 0.000 1.270 422 H CB -0.521 29.077 29.762 -0.272 0.000 1.394 422 H HN 0.498 nan 8.280 nan 0.000 0.568 423 H N 1.217 120.069 119.070 -0.362 0.000 2.307 423 H HA 0.155 4.712 4.556 0.002 0.000 0.303 423 H C 2.510 177.812 175.328 -0.043 0.000 1.073 423 H CA 1.229 57.170 56.048 -0.179 0.000 1.338 423 H CB -0.339 29.296 29.762 -0.211 0.000 1.389 423 H HN 0.473 nan 8.280 nan 0.000 0.503 424 A N 1.726 124.591 122.820 0.076 0.000 1.883 424 A HA -0.158 4.163 4.320 0.002 0.000 0.217 424 A C 2.725 180.376 177.584 0.112 0.000 1.186 424 A CA 2.087 54.177 52.037 0.088 0.000 0.624 424 A CB -0.982 18.065 19.000 0.078 0.000 0.822 424 A HN 0.446 nan 8.150 nan 0.000 0.444 425 A N -0.333 122.553 122.820 0.110 0.000 1.865 425 A HA -0.159 4.162 4.320 0.002 0.000 0.217 425 A C 2.480 180.159 177.584 0.158 0.000 1.191 425 A CA 2.912 55.033 52.037 0.139 0.000 0.623 425 A CB -1.534 17.535 19.000 0.116 0.000 0.826 425 A HN 0.838 nan 8.150 nan 0.000 0.444 426 T N -2.772 111.859 114.554 0.127 0.000 2.904 426 T HA -0.050 4.301 4.350 0.002 0.000 0.267 426 T C 1.672 176.499 174.700 0.211 0.000 1.059 426 T CA 1.292 63.493 62.100 0.169 0.000 1.137 426 T CB -0.671 68.262 68.868 0.109 0.000 0.879 426 T HN 0.062 nan 8.240 nan 0.000 0.467 427 V N 2.796 122.808 119.914 0.163 0.000 2.343 427 V HA -0.164 3.957 4.120 0.002 0.000 0.247 427 V C 3.199 179.380 176.094 0.144 0.000 1.051 427 V CA 2.114 64.500 62.300 0.143 0.000 1.036 427 V CB -0.928 30.962 31.823 0.112 0.000 0.654 427 V HN 0.798 nan 8.190 nan 0.000 0.451 428 S N -0.563 115.234 115.700 0.162 0.000 2.436 428 S HA -0.146 4.325 4.470 0.002 0.000 0.228 428 S C 1.934 176.658 174.600 0.206 0.000 1.014 428 S CA 1.060 59.356 58.200 0.160 0.000 0.950 428 S CB -0.627 62.669 63.200 0.160 0.000 0.784 428 S HN 0.494 nan 8.310 nan 0.000 0.504 429 F N 2.506 122.518 119.950 0.104 0.000 2.186 429 F HA 0.083 4.611 4.527 0.002 0.000 0.299 429 F C 2.239 178.125 175.800 0.144 0.000 1.090 429 F CA 1.250 59.325 58.000 0.125 0.000 1.307 429 F CB -0.340 38.715 39.000 0.091 0.000 1.019 429 F HN 0.102 nan 8.300 nan 0.000 0.489 430 M N 0.140 119.799 119.600 0.099 0.000 2.149 430 M HA -0.204 4.277 4.480 0.002 0.000 0.261 430 M C 2.168 178.433 176.300 -0.058 0.000 1.064 430 M CA 1.591 56.891 55.300 0.001 0.000 1.102 430 M CB -1.229 31.424 32.600 0.089 0.000 1.369 430 M HN 0.117 nan 8.290 nan 0.000 0.408 431 K N -0.353 120.046 120.400 -0.002 0.000 2.062 431 K HA -0.179 4.142 4.320 0.002 0.000 0.205 431 K C 1.957 178.536 176.600 -0.035 0.000 1.051 431 K CA 1.575 57.861 56.287 -0.001 0.000 0.941 431 K CB -0.493 32.033 32.500 0.043 0.000 0.719 431 K HN 0.329 nan 8.250 nan 0.000 0.440 432 H N 0.297 119.277 119.070 -0.150 0.000 2.319 432 H HA -0.045 4.512 4.556 0.002 0.000 0.299 432 H C 1.684 176.846 175.328 -0.276 0.000 1.092 432 H CA 2.313 58.247 56.048 -0.190 0.000 1.302 432 H CB -0.272 29.360 29.762 -0.215 0.000 1.373 432 H HN 0.168 nan 8.280 nan 0.000 0.497 433 L N -0.206 120.703 121.223 -0.522 0.000 2.043 433 L HA -0.226 4.115 4.340 0.002 0.000 0.212 433 L C 2.337 179.049 176.870 -0.264 0.000 1.075 433 L CA 1.941 56.521 54.840 -0.434 0.000 0.752 433 L CB -0.499 41.356 42.059 -0.341 0.000 0.891 433 L HN 0.411 nan 8.230 nan 0.000 0.432 434 D N -0.275 120.015 120.400 -0.183 0.000 2.097 434 D HA -0.176 4.465 4.640 0.002 0.000 0.197 434 D C 1.926 178.157 176.300 -0.116 0.000 0.984 434 D CA 1.133 55.065 54.000 -0.113 0.000 0.826 434 D CB 0.056 40.817 40.800 -0.065 0.000 0.973 434 D HN 0.144 nan 8.370 nan 0.000 0.460 435 N N 0.563 119.188 118.700 -0.126 0.000 2.104 435 N HA -0.142 4.599 4.740 0.002 0.000 0.190 435 N C 1.590 177.023 175.510 -0.128 0.000 1.024 435 N CA 0.881 53.877 53.050 -0.091 0.000 0.853 435 N CB -0.263 38.202 38.487 -0.038 0.000 1.008 435 N HN 0.343 nan 8.380 nan 0.000 0.424 436 E N 0.530 120.570 120.200 -0.267 0.000 2.152 436 E HA -0.139 4.212 4.350 0.002 0.000 0.192 436 E C 1.880 178.390 176.600 -0.151 0.000 0.983 436 E CA 0.503 56.745 56.400 -0.263 0.000 0.818 436 E CB -0.091 29.339 29.700 -0.451 0.000 0.758 436 E HN 0.340 nan 8.360 nan 0.000 0.467 437 Q N 1.529 121.249 119.800 -0.133 0.000 2.020 437 Q HA -0.137 4.204 4.340 0.002 0.000 0.202 437 Q C 1.873 177.839 176.000 -0.058 0.000 0.982 437 Q CA 1.811 57.566 55.803 -0.079 0.000 0.838 437 Q CB -0.010 28.687 28.738 -0.070 0.000 0.899 437 Q HN 0.097 nan 8.270 nan 0.000 0.423 438 K N -0.619 119.748 120.400 -0.055 0.000 2.026 438 K HA -0.064 4.258 4.320 0.002 0.000 0.208 438 K C 2.030 178.611 176.600 -0.031 0.000 1.048 438 K CA 1.248 57.513 56.287 -0.037 0.000 0.929 438 K CB -0.296 32.186 32.500 -0.030 0.000 0.713 438 K HN 0.270 nan 8.250 nan 0.000 0.439 439 A N 0.817 123.618 122.820 -0.031 0.000 1.930 439 A HA -0.073 4.248 4.320 0.002 0.000 0.217 439 A C 1.874 179.446 177.584 -0.020 0.000 1.175 439 A CA 1.296 53.326 52.037 -0.011 0.000 0.627 439 A CB -0.006 19.003 19.000 0.015 0.000 0.815 439 A HN 0.151 nan 8.150 nan 0.000 0.443 440 R N -3.219 117.257 120.500 -0.039 0.000 2.555 440 R HA 0.219 4.560 4.340 0.002 0.000 0.312 440 R C 0.836 177.117 176.300 -0.031 0.000 0.938 440 R CA 0.638 56.718 56.100 -0.034 0.000 1.112 440 R CB 0.803 31.073 30.300 -0.050 0.000 1.535 440 R HN 0.737 nan 8.270 nan 0.000 0.525 441 G N 0.922 109.699 108.800 -0.040 0.000 2.147 441 G HA2 -0.192 3.769 3.960 0.002 0.000 0.244 441 G HA3 -0.192 3.769 3.960 0.002 0.000 0.244 441 G C 0.174 175.068 174.900 -0.009 0.000 1.005 441 G CA 0.219 45.296 45.100 -0.039 0.000 0.713 441 G HN 0.719 nan 8.290 nan 0.000 0.515 442 G N -2.445 106.353 108.800 -0.003 0.000 2.336 442 G HA2 0.538 4.499 3.960 0.002 0.000 0.300 442 G HA3 0.538 4.499 3.960 0.002 0.000 0.300 442 G C -0.847 174.068 174.900 0.024 0.000 1.375 442 G CA 0.339 45.467 45.100 0.047 0.000 0.885 442 G HN 1.916 nan 8.290 nan 0.000 0.599 443 C N 1.989 121.326 119.300 0.060 0.000 2.705 443 C HA 0.747 5.208 4.460 0.002 0.000 0.369 443 C C -2.529 172.450 174.990 -0.017 0.000 1.069 443 C CA -1.261 57.749 59.018 -0.013 0.000 1.260 443 C CB 1.332 29.008 27.740 -0.107 0.000 1.764 443 C HN 0.699 nan 8.230 nan 0.000 0.469 444 P HA 0.413 nan 4.420 nan 0.000 0.271 444 P C -0.692 176.518 177.300 -0.149 0.000 1.226 444 P CA 0.558 63.319 63.100 -0.565 0.000 0.765 444 P CB 1.047 32.151 31.700 -0.994 0.000 0.835 445 A N 2.614 125.418 122.820 -0.027 0.000 2.488 445 A HA 0.418 4.739 4.320 0.002 0.000 0.298 445 A C -1.153 176.497 177.584 0.110 0.000 1.044 445 A CA -0.555 51.547 52.037 0.110 0.000 0.693 445 A CB 1.311 20.493 19.000 0.302 0.000 1.272 445 A HN 0.431 nan 8.150 nan 0.000 0.402 446 D N 1.925 122.379 120.400 0.090 0.000 2.443 446 D HA 0.149 4.790 4.640 0.002 0.000 0.221 446 D C 0.818 177.254 176.300 0.228 0.000 1.097 446 D CA -0.478 53.605 54.000 0.139 0.000 0.865 446 D CB 0.401 41.230 40.800 0.048 0.000 1.034 446 D HN 0.601 nan 8.370 nan 0.000 0.511 447 W N 4.250 125.599 121.300 0.083 0.000 2.321 447 W HA -0.284 4.377 4.660 0.002 0.000 0.306 447 W C 1.830 178.392 176.519 0.071 0.000 1.217 447 W CA 2.195 59.577 57.345 0.061 0.000 1.257 447 W CB 0.123 29.595 29.460 0.020 0.000 1.145 447 W HN 0.552 nan 8.180 nan 0.000 0.509 448 A N -1.486 121.611 122.820 0.462 0.000 2.014 448 A HA -0.137 4.184 4.320 0.002 0.000 0.218 448 A C 1.458 179.108 177.584 0.110 0.000 1.163 448 A CA 1.353 53.587 52.037 0.328 0.000 0.652 448 A CB -1.212 18.023 19.000 0.392 0.000 0.808 448 A HN 0.510 nan 8.150 nan 0.000 0.449 449 W N -0.528 120.749 121.300 -0.038 0.000 2.576 449 W HA 0.139 4.800 4.660 0.002 0.000 0.275 449 W C 1.853 178.264 176.519 -0.180 0.000 1.241 449 W CA 0.101 57.398 57.345 -0.080 0.000 1.328 449 W CB -0.074 29.366 29.460 -0.033 0.000 1.092 449 W HN 0.149 nan 8.180 nan 0.000 0.586 450 I N -0.238 120.293 120.570 -0.065 0.000 2.406 450 I HA -0.072 4.099 4.170 0.002 0.000 0.249 450 I C 0.637 176.559 176.117 -0.325 0.000 1.122 450 I CA 0.763 61.901 61.300 -0.269 0.000 1.431 450 I CB -1.472 36.303 38.000 -0.374 0.000 1.087 450 I HN -0.409 nan 8.210 nan 0.000 0.424 451 V N 3.978 123.613 119.914 -0.464 0.000 2.521 451 V HA 0.088 4.209 4.120 0.002 0.000 0.286 451 V C -1.909 174.018 176.094 -0.279 0.000 1.034 451 V CA -0.978 61.049 62.300 -0.453 0.000 1.045 451 V CB 0.195 31.518 31.823 -0.833 0.000 0.974 451 V HN 0.123 nan 8.190 nan 0.000 0.480 452 P HA 0.213 nan 4.420 nan 0.000 0.272 452 P C -1.949 175.229 177.300 -0.204 0.000 1.240 452 P CA -1.373 61.608 63.100 -0.198 0.000 0.791 452 P CB 0.127 31.719 31.700 -0.180 0.000 0.978 453 P HA 0.061 nan 4.420 nan 0.000 0.241 453 P C 0.098 177.293 177.300 -0.175 0.000 1.191 453 P CA 0.839 63.825 63.100 -0.190 0.000 0.771 453 P CB 0.107 31.687 31.700 -0.200 0.000 0.929 454 I N -6.054 114.376 120.570 -0.232 0.000 2.892 454 I HA 0.497 4.668 4.170 0.002 0.000 0.306 454 I C -0.008 176.016 176.117 -0.155 0.000 1.078 454 I CA -1.256 59.931 61.300 -0.188 0.000 1.032 454 I CB 1.879 39.752 38.000 -0.211 0.000 1.229 454 I HN -0.405 nan 8.210 nan 0.000 0.435 455 S N 2.284 117.943 115.700 -0.069 0.000 3.614 455 S HA -0.176 4.295 4.470 0.002 0.000 0.360 455 S C 1.326 175.914 174.600 -0.020 0.000 1.023 455 S CA 0.728 58.927 58.200 -0.003 0.000 1.114 455 S CB -1.526 61.751 63.200 0.127 0.000 0.907 455 S HN 1.226 nan 8.310 nan 0.000 0.470 456 G N 2.011 110.771 108.800 -0.067 0.000 2.491 456 G HA2 -0.269 3.693 3.960 0.002 0.000 0.218 456 G HA3 -0.269 3.693 3.960 0.002 0.000 0.218 456 G C 1.443 176.239 174.900 -0.173 0.000 1.180 456 G CA 1.401 46.476 45.100 -0.041 0.000 0.774 456 G HN 1.185 nan 8.290 nan 0.000 0.562 457 S N -0.147 115.207 115.700 -0.576 0.000 2.527 457 S HA 0.144 4.616 4.470 0.002 0.000 0.222 457 S C 1.922 176.448 174.600 -0.123 0.000 0.985 457 S CA 0.326 57.993 58.200 -0.888 0.000 0.921 457 S CB -0.008 62.452 63.200 -1.234 0.000 0.772 457 S HN 0.041 nan 8.310 nan 0.000 0.529 458 L N 2.773 123.979 121.223 -0.029 0.000 2.551 458 L HA 0.228 4.569 4.340 0.002 0.000 0.228 458 L C 1.342 178.331 176.870 0.198 0.000 1.153 458 L CA 0.673 55.580 54.840 0.111 0.000 0.851 458 L CB -1.393 40.755 42.059 0.149 0.000 0.959 458 L HN 0.623 nan 8.230 nan 0.000 0.451 459 T N -4.565 110.095 114.554 0.177 0.000 2.925 459 T HA 0.410 4.761 4.350 0.002 0.000 0.285 459 T C -1.831 173.035 174.700 0.276 0.000 1.021 459 T CA -1.885 60.338 62.100 0.206 0.000 1.042 459 T CB 2.164 71.106 68.868 0.123 0.000 1.037 459 T HN -0.168 nan 8.240 nan 0.000 0.481 460 P HA -0.014 nan 4.420 nan 0.000 0.225 460 P C 1.807 179.309 177.300 0.337 0.000 1.156 460 P CA 0.653 63.949 63.100 0.327 0.000 0.787 460 P CB -0.347 31.489 31.700 0.226 0.000 0.802 461 V N -3.646 116.415 119.914 0.245 0.000 2.626 461 V HA -0.191 3.930 4.120 0.002 0.000 0.252 461 V C 2.315 178.501 176.094 0.154 0.000 1.067 461 V CA 1.133 63.547 62.300 0.189 0.000 1.081 461 V CB -2.223 29.649 31.823 0.082 0.000 0.686 461 V HN -0.116 nan 8.190 nan 0.000 0.468 462 F N 1.778 121.709 119.950 -0.033 0.000 2.154 462 F HA -0.197 4.331 4.527 0.002 0.000 0.301 462 F C 2.450 178.362 175.800 0.185 0.000 1.087 462 F CA 2.339 60.326 58.000 -0.023 0.000 1.274 462 F CB -0.283 38.586 39.000 -0.219 0.000 1.009 462 F HN 0.276 nan 8.300 nan 0.000 0.485 463 H N -1.105 118.300 119.070 0.558 0.000 2.539 463 H HA 0.112 4.669 4.556 0.002 0.000 0.267 463 H C 0.275 175.859 175.328 0.427 0.000 0.982 463 H CA 0.254 56.590 56.048 0.479 0.000 1.146 463 H CB -0.120 29.896 29.762 0.424 0.000 1.382 463 H HN 0.245 nan 8.280 nan 0.000 0.577 464 Q N 1.944 122.028 119.800 0.472 0.000 2.340 464 Q HA 0.156 4.497 4.340 0.002 0.000 0.259 464 Q C -0.584 175.664 176.000 0.413 0.000 0.964 464 Q CA -0.404 55.633 55.803 0.390 0.000 0.900 464 Q CB 0.723 29.652 28.738 0.319 0.000 1.228 464 Q HN 0.228 nan 8.270 nan 0.000 0.449 465 E N 3.331 123.728 120.200 0.327 0.000 2.398 465 E HA 0.224 4.575 4.350 0.002 0.000 0.263 465 E C -0.497 176.250 176.600 0.246 0.000 1.046 465 E CA 0.419 56.965 56.400 0.243 0.000 0.908 465 E CB 0.736 30.557 29.700 0.202 0.000 0.963 465 E HN 0.591 nan 8.360 nan 0.000 0.431 466 M N 1.448 121.195 119.600 0.244 0.000 2.501 466 M HA 0.349 4.830 4.480 0.002 0.000 0.293 466 M C -1.240 175.182 176.300 0.203 0.000 1.192 466 M CA -0.957 54.493 55.300 0.249 0.000 0.886 466 M CB 2.380 35.181 32.600 0.334 0.000 1.710 466 M HN 0.153 nan 8.290 nan 0.000 0.457 467 V N 1.839 121.883 119.914 0.217 0.000 2.483 467 V HA 0.518 4.639 4.120 0.002 0.000 0.295 467 V C -0.628 175.618 176.094 0.254 0.000 1.035 467 V CA -0.696 61.763 62.300 0.266 0.000 0.896 467 V CB 1.675 33.709 31.823 0.352 0.000 0.986 467 V HN 0.808 nan 8.190 nan 0.000 0.447 468 N N 3.493 122.341 118.700 0.246 0.000 2.372 468 N HA 0.673 5.414 4.740 0.002 0.000 0.285 468 N C -1.273 174.371 175.510 0.224 0.000 1.008 468 N CA -0.440 52.670 53.050 0.101 0.000 0.880 468 N CB 1.545 40.079 38.487 0.079 0.000 1.239 468 N HN 0.674 nan 8.380 nan 0.000 0.484 469 Y N 0.281 120.604 120.300 0.038 0.000 2.713 469 Y HA 0.547 5.098 4.550 0.002 0.000 0.335 469 Y C -1.302 174.605 175.900 0.012 0.000 1.222 469 Y CA -1.230 56.885 58.100 0.026 0.000 1.061 469 Y CB 0.746 39.225 38.460 0.032 0.000 1.314 469 Y HN 0.207 nan 8.280 nan 0.000 0.453 470 I N 3.336 124.007 120.570 0.168 0.000 2.328 470 I HA 0.400 4.571 4.170 0.002 0.000 0.287 470 I C -0.774 175.406 176.117 0.106 0.000 1.012 470 I CA -0.433 60.902 61.300 0.058 0.000 1.195 470 I CB 0.950 38.973 38.000 0.039 0.000 1.350 470 I HN 0.402 nan 8.210 nan 0.000 0.464 471 L N 4.776 126.029 121.223 0.051 0.000 2.344 471 L HA 0.526 4.867 4.340 0.002 0.000 0.272 471 L C 0.271 177.142 176.870 0.003 0.000 1.035 471 L CA -0.437 54.439 54.840 0.060 0.000 0.807 471 L CB 1.812 43.905 42.059 0.057 0.000 1.237 471 L HN 0.507 nan 8.230 nan 0.000 0.442 472 S N 1.427 117.139 115.700 0.020 0.000 2.501 472 S HA 0.577 5.048 4.470 0.002 0.000 0.301 472 S C -2.487 172.128 174.600 0.024 0.000 1.096 472 S CA -1.475 56.723 58.200 -0.005 0.000 1.063 472 S CB 1.582 64.794 63.200 0.020 0.000 1.042 472 S HN 0.245 nan 8.310 nan 0.000 0.494 473 P HA 0.294 nan 4.420 nan 0.000 0.265 473 P C -1.419 175.755 177.300 -0.209 0.000 1.187 473 P CA 0.098 63.111 63.100 -0.145 0.000 0.766 473 P CB 0.478 32.060 31.700 -0.197 0.000 0.820 474 A N 2.483 125.139 122.820 -0.274 0.000 2.539 474 A HA 0.679 5.000 4.320 0.002 0.000 0.296 474 A C -1.285 176.043 177.584 -0.427 0.000 1.073 474 A CA -0.517 51.354 52.037 -0.276 0.000 0.700 474 A CB 0.789 19.708 19.000 -0.135 0.000 1.296 474 A HN 0.292 nan 8.150 nan 0.000 0.405 475 F N 1.336 121.197 119.950 -0.148 0.000 2.396 475 F HA 0.607 5.135 4.527 0.002 0.000 0.343 475 F C 1.176 176.862 175.800 -0.190 0.000 1.104 475 F CA 0.401 58.309 58.000 -0.153 0.000 1.161 475 F CB 1.236 40.113 39.000 -0.205 0.000 1.146 475 F HN 0.525 nan 8.300 nan 0.000 0.522 476 R N 1.481 121.989 120.500 0.014 0.000 2.888 476 R HA 0.458 4.799 4.340 0.002 0.000 0.266 476 R C -1.438 174.792 176.300 -0.116 0.000 1.020 476 R CA -1.255 54.782 56.100 -0.106 0.000 0.963 476 R CB 1.557 31.841 30.300 -0.027 0.000 1.197 476 R HN 0.392 nan 8.270 nan 0.000 0.481 477 Y N 1.250 121.576 120.300 0.042 0.000 2.314 477 Y HA 0.131 4.682 4.550 0.002 0.000 0.334 477 Y C 0.652 176.555 175.900 0.005 0.000 1.266 477 Y CA -0.030 58.084 58.100 0.022 0.000 1.391 477 Y CB 0.724 39.182 38.460 -0.003 0.000 1.306 477 Y HN 0.434 nan 8.280 nan 0.000 0.558 478 Q N 0.932 120.832 119.800 0.167 0.000 2.462 478 Q HA 0.649 4.991 4.340 0.002 0.000 0.285 478 Q C -3.055 172.926 176.000 -0.031 0.000 1.035 478 Q CA -2.395 53.438 55.803 0.050 0.000 0.799 478 Q CB 1.689 30.450 28.738 0.037 0.000 1.452 478 Q HN 0.290 nan 8.270 nan 0.000 0.404 479 P HA 0.150 nan 4.420 nan 0.000 0.272 479 P C -0.917 176.186 177.300 -0.329 0.000 1.223 479 P CA -0.184 62.796 63.100 -0.200 0.000 0.784 479 P CB 0.379 31.965 31.700 -0.189 0.000 0.923 480 D N 2.857 122.929 120.400 -0.547 0.000 2.455 480 D HA 0.013 4.654 4.640 0.002 0.000 0.241 480 D C -1.405 174.296 176.300 -0.999 0.000 1.138 480 D CA -0.703 52.691 54.000 -1.010 0.000 0.877 480 D CB 0.183 39.915 40.800 -1.779 0.000 1.187 480 D HN 0.237 nan 8.370 nan 0.000 0.451 481 P HA 0.015 nan 4.420 nan 0.000 0.237 481 P C -0.051 176.978 177.300 -0.451 0.000 1.178 481 P CA 0.428 63.201 63.100 -0.546 0.000 0.766 481 P CB 0.047 31.489 31.700 -0.429 0.000 0.876 482 W N 0.000 120.932 121.300 -0.613 0.000 2.388 482 W HA 0.000 4.661 4.660 0.002 0.000 0.303 482 W CA 0.000 57.124 57.345 -0.368 0.000 1.226 482 W CB 0.000 29.193 29.460 -0.445 0.000 1.126 482 W HN 0.000 nan 8.180 nan 0.000 0.535