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 3n5q_1_B DATA FIRST_RESID 69 DATA SEQUENCE KFPRVKNWEL GSITYDTLCA QSQQDGPCTP RRCLGSLVLP RKXXXXXXXX DATA SEQUENCE XXXAEQLLSQ ARDFINQYYS SIKRSGSQAH EERLQEVEAE VASTGTYHLR DATA SEQUENCE ESELVFGAKQ AWRNAPRCVG RIQWGKLQVF DARDCSSAQE MFTYICNHIK DATA SEQUENCE YATNRGNLRS AITVFPQRAP GRGDFRIWNS QLVRYAGYRQ QDGSVRGDPA DATA SEQUENCE NVEITELCIQ HGWTPGNGRF DVLPLLLQAP DEAPELFVLP PELVLEVPLE DATA SEQUENCE HPTLEWFAAL GLRWYALPAV SNMLLEIGGL EFSAAPFSGW YMSTEIGTRN DATA SEQUENCE LCDPHRYNIL EDVAVCMDLD TRTTSSLWKD KAAVEINLAV LHSFQLAKVT DATA SEQUENCE IVDHHAATVS FMKHLDNEQK ARGGCPADWA WIVPPISGSL TPVFHQEMVN DATA SEQUENCE YILSPAFRYQ PDPW VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 69 K HA 0.000 nan 4.320 nan 0.000 0.191 69 K C 0.000 176.373 176.600 -0.378 0.000 0.988 69 K CA 0.000 56.105 56.287 -0.304 0.000 0.838 69 K CB 0.000 32.248 32.500 -0.420 0.000 1.064 70 F N 4.525 124.484 119.950 0.015 0.000 2.361 70 F HA 0.415 4.943 4.527 0.002 0.000 0.364 70 F C -1.987 173.895 175.800 0.135 0.000 1.120 70 F CA -2.354 55.675 58.000 0.047 0.000 1.102 70 F CB 0.676 39.696 39.000 0.034 0.000 1.183 70 F HN -0.028 nan 8.300 nan 0.000 0.476 71 P HA 0.115 nan 4.420 nan 0.000 0.271 71 P C -0.601 176.793 177.300 0.157 0.000 1.216 71 P CA -0.556 62.658 63.100 0.191 0.000 0.776 71 P CB 1.057 32.830 31.700 0.122 0.000 0.881 72 R N 2.769 123.291 120.500 0.037 0.000 2.230 72 R HA 0.332 4.673 4.340 0.002 0.000 0.337 72 R C -1.054 175.129 176.300 -0.196 0.000 1.063 72 R CA -0.497 55.426 56.100 -0.295 0.000 0.935 72 R CB 0.144 30.315 30.300 -0.214 0.000 1.121 72 R HN 0.231 nan 8.270 nan 0.000 0.486 73 V N 5.086 124.873 119.914 -0.211 0.000 2.406 73 V HA 0.275 4.396 4.120 0.002 0.000 0.272 73 V C 0.259 176.279 176.094 -0.124 0.000 1.043 73 V CA -0.438 61.812 62.300 -0.084 0.000 0.915 73 V CB 1.049 32.859 31.823 -0.021 0.000 0.988 73 V HN 0.647 nan 8.190 nan 0.000 0.466 74 K N 4.117 124.474 120.400 -0.073 0.000 2.203 74 K HA 0.386 4.707 4.320 0.002 0.000 0.251 74 K C -0.594 175.949 176.600 -0.096 0.000 0.944 74 K CA -0.749 55.420 56.287 -0.196 0.000 0.829 74 K CB 1.434 33.676 32.500 -0.429 0.000 1.125 74 K HN 0.728 nan 8.250 nan 0.000 0.430 75 N N 3.414 122.031 118.700 -0.138 0.000 2.419 75 N HA 0.116 4.857 4.740 0.002 0.000 0.277 75 N C -0.370 175.092 175.510 -0.081 0.000 1.006 75 N CA -0.310 52.754 53.050 0.023 0.000 0.923 75 N CB 0.604 39.123 38.487 0.053 0.000 1.140 75 N HN 0.653 nan 8.380 nan 0.000 0.488 76 W N 1.865 123.243 121.300 0.130 0.000 3.077 76 W HA 0.221 4.882 4.660 0.002 0.000 0.266 76 W C 2.025 178.586 176.519 0.069 0.000 1.300 76 W CA -0.230 57.181 57.345 0.111 0.000 1.586 76 W CB 0.367 29.921 29.460 0.158 0.000 1.103 76 W HN 0.673 nan 8.180 nan 0.000 0.652 77 E N 0.410 120.732 120.200 0.203 0.000 2.122 77 E HA -0.085 4.266 4.350 0.002 0.000 0.190 77 E C 1.555 178.169 176.600 0.024 0.000 0.977 77 E CA 1.020 57.440 56.400 0.034 0.000 0.820 77 E CB -0.070 29.604 29.700 -0.043 0.000 0.770 77 E HN 0.266 nan 8.360 nan 0.000 0.462 78 L N -1.235 120.000 121.223 0.020 0.000 2.701 78 L HA 0.367 4.708 4.340 0.002 0.000 0.238 78 L C 1.477 178.320 176.870 -0.046 0.000 1.106 78 L CA 0.358 55.193 54.840 -0.009 0.000 0.898 78 L CB 0.883 42.941 42.059 -0.001 0.000 1.188 78 L HN 0.347 nan 8.230 nan 0.000 0.508 79 G N 0.682 109.424 108.800 -0.096 0.000 2.184 79 G HA2 -0.332 3.629 3.960 0.002 0.000 0.264 79 G HA3 -0.332 3.629 3.960 0.002 0.000 0.264 79 G C 0.450 175.244 174.900 -0.178 0.000 0.975 79 G CA 0.500 45.496 45.100 -0.174 0.000 0.642 79 G HN 0.473 nan 8.290 nan 0.000 0.536 80 S N -0.513 115.108 115.700 -0.131 0.000 2.585 80 S HA 0.726 5.197 4.470 0.002 0.000 0.273 80 S C 0.029 174.537 174.600 -0.153 0.000 1.339 80 S CA -0.280 57.854 58.200 -0.111 0.000 1.028 80 S CB 1.927 65.088 63.200 -0.064 0.000 0.906 80 S HN 0.667 nan 8.310 nan 0.000 0.528 81 I N 1.650 122.136 120.570 -0.140 0.000 2.582 81 I HA 0.496 4.667 4.170 0.002 0.000 0.292 81 I C 0.056 176.063 176.117 -0.183 0.000 1.066 81 I CA -0.400 60.781 61.300 -0.199 0.000 1.053 81 I CB 2.693 40.559 38.000 -0.224 0.000 1.241 81 I HN 0.999 nan 8.210 nan 0.000 0.421 82 T N 1.048 115.453 114.554 -0.248 0.000 2.887 82 T HA 0.651 5.002 4.350 0.002 0.000 0.292 82 T C -1.179 173.288 174.700 -0.389 0.000 1.087 82 T CA -0.771 61.215 62.100 -0.191 0.000 1.009 82 T CB 1.533 70.357 68.868 -0.074 0.000 1.203 82 T HN 0.262 nan 8.240 nan 0.000 0.518 83 Y N 0.104 120.393 120.300 -0.018 0.000 2.393 83 Y HA 0.492 5.043 4.550 0.002 0.000 0.341 83 Y C 0.102 175.995 175.900 -0.012 0.000 0.988 83 Y CA -0.915 57.182 58.100 -0.004 0.000 1.078 83 Y CB 1.711 40.156 38.460 -0.025 0.000 1.203 83 Y HN 0.697 nan 8.280 nan 0.000 0.453 84 D N 1.656 122.150 120.400 0.155 0.000 2.359 84 D HA 0.075 4.716 4.640 0.002 0.000 0.230 84 D C 0.719 177.085 176.300 0.109 0.000 1.118 84 D CA 0.091 54.156 54.000 0.109 0.000 0.844 84 D CB 1.420 42.298 40.800 0.130 0.000 1.059 84 D HN 0.792 nan 8.370 nan 0.000 0.493 85 T N 1.275 115.819 114.554 -0.016 0.000 3.022 85 T HA -0.045 4.306 4.350 0.002 0.000 0.250 85 T C 1.772 176.476 174.700 0.006 0.000 1.060 85 T CA -0.153 61.879 62.100 -0.112 0.000 1.013 85 T CB 0.039 68.653 68.868 -0.424 0.000 0.982 85 T HN 0.248 nan 8.240 nan 0.000 0.508 86 L N 2.193 123.411 121.223 -0.009 0.000 2.201 86 L HA 0.128 4.469 4.340 0.002 0.000 0.212 86 L C 2.576 179.352 176.870 -0.156 0.000 1.105 86 L CA 1.251 56.086 54.840 -0.008 0.000 0.775 86 L CB -0.824 41.288 42.059 0.089 0.000 0.913 86 L HN 0.690 nan 8.230 nan 0.000 0.440 87 C N -1.930 117.104 119.300 -0.443 0.000 2.437 87 C HA 0.197 4.658 4.460 0.002 0.000 0.283 87 C C 2.699 177.460 174.990 -0.382 0.000 1.424 87 C CA 0.056 58.472 59.018 -1.002 0.000 1.782 87 C CB -2.123 24.899 27.740 -1.197 0.000 1.833 87 C HN 0.544 nan 8.230 nan 0.000 0.532 88 A N 0.699 123.444 122.820 -0.124 0.000 2.119 88 A HA -0.033 4.288 4.320 0.002 0.000 0.217 88 A C 2.209 179.783 177.584 -0.016 0.000 1.153 88 A CA 1.039 53.057 52.037 -0.032 0.000 0.692 88 A CB -0.371 18.697 19.000 0.113 0.000 0.799 88 A HN 0.734 nan 8.150 nan 0.000 0.458 89 Q N 0.286 120.078 119.800 -0.013 0.000 2.444 89 Q HA 0.087 4.428 4.340 0.002 0.000 0.206 89 Q C 0.501 176.522 176.000 0.035 0.000 0.948 89 Q CA 0.277 56.094 55.803 0.024 0.000 0.946 89 Q CB -0.588 28.177 28.738 0.044 0.000 1.027 89 Q HN 0.443 nan 8.270 nan 0.000 0.513 90 S N 1.251 116.960 115.700 0.014 0.000 2.505 90 S HA 0.097 4.568 4.470 0.002 0.000 0.276 90 S C 0.865 175.486 174.600 0.035 0.000 1.274 90 S CA -0.262 57.971 58.200 0.055 0.000 1.053 90 S CB 0.615 63.864 63.200 0.082 0.000 0.919 90 S HN 0.125 nan 8.310 nan 0.000 0.490 91 Q N 2.558 122.385 119.800 0.045 0.000 2.378 91 Q HA 0.228 4.569 4.340 0.002 0.000 0.229 91 Q C 0.341 176.359 176.000 0.030 0.000 0.882 91 Q CA 0.270 56.093 55.803 0.033 0.000 0.936 91 Q CB 0.149 28.909 28.738 0.037 0.000 1.092 91 Q HN 0.655 nan 8.270 nan 0.000 0.535 92 Q N 0.905 120.728 119.800 0.038 0.000 2.249 92 Q HA 0.214 4.555 4.340 0.002 0.000 0.226 92 Q C -0.687 175.335 176.000 0.036 0.000 0.983 92 Q CA 0.028 55.850 55.803 0.032 0.000 0.930 92 Q CB 1.024 29.781 28.738 0.032 0.000 1.193 92 Q HN 0.057 nan 8.270 nan 0.000 0.508 93 D N -0.619 119.799 120.400 0.030 0.000 2.228 93 D HA 0.566 5.207 4.640 0.002 0.000 0.247 93 D C -0.341 175.979 176.300 0.034 0.000 0.995 93 D CA -0.226 53.792 54.000 0.030 0.000 0.903 93 D CB 1.748 42.560 40.800 0.021 0.000 1.205 93 D HN 0.625 nan 8.370 nan 0.000 0.459 94 G N 0.061 108.884 108.800 0.038 0.000 2.820 94 G HA2 0.464 4.425 3.960 0.002 0.000 0.291 94 G HA3 0.464 4.425 3.960 0.002 0.000 0.291 94 G C -1.673 173.246 174.900 0.032 0.000 1.323 94 G CA -0.771 44.352 45.100 0.039 0.000 1.055 94 G HN 0.279 nan 8.290 nan 0.000 0.520 95 P HA 0.105 nan 4.420 nan 0.000 0.224 95 P C 0.544 177.859 177.300 0.024 0.000 1.157 95 P CA 0.101 63.217 63.100 0.026 0.000 0.799 95 P CB 0.085 31.802 31.700 0.029 0.000 0.809 96 C N 1.383 120.700 119.300 0.028 0.000 2.676 96 C HA 0.425 4.886 4.460 0.002 0.000 0.416 96 C C 1.291 176.292 174.990 0.018 0.000 1.299 96 C CA 0.124 59.157 59.018 0.024 0.000 2.048 96 C CB -0.122 27.636 27.740 0.029 0.000 2.713 96 C HN 0.409 nan 8.230 nan 0.000 0.624 97 T N -0.325 114.236 114.554 0.012 0.000 2.887 97 T HA 0.524 4.875 4.350 0.002 0.000 0.292 97 T C -1.826 172.877 174.700 0.006 0.000 1.087 97 T CA -1.208 60.896 62.100 0.008 0.000 1.009 97 T CB 1.721 70.592 68.868 0.005 0.000 1.203 97 T HN 0.413 nan 8.240 nan 0.000 0.518 98 P HA -0.084 nan 4.420 nan 0.000 0.220 98 P C 1.399 178.699 177.300 0.000 0.000 1.148 98 P CA 0.744 63.844 63.100 0.001 0.000 0.803 98 P CB 0.088 31.786 31.700 -0.002 0.000 0.782 99 R N 0.954 121.454 120.500 0.000 0.000 2.075 99 R HA -0.082 4.259 4.340 0.002 0.000 0.232 99 R C 0.875 177.175 176.300 -0.000 0.000 1.126 99 R CA 0.970 57.069 56.100 -0.001 0.000 0.963 99 R CB 0.019 30.319 30.300 -0.001 0.000 0.858 99 R HN 0.114 nan 8.270 nan 0.000 0.435 100 R N 0.252 120.753 120.500 0.002 0.000 2.584 100 R HA 0.200 4.541 4.340 0.002 0.000 0.276 100 R C -1.730 174.573 176.300 0.005 0.000 1.046 100 R CA -0.708 55.393 56.100 0.002 0.000 0.906 100 R CB 0.442 30.743 30.300 0.002 0.000 1.215 100 R HN 0.121 nan 8.270 nan 0.000 0.449 101 C N 4.108 123.410 119.300 0.004 0.000 2.394 101 C HA 0.461 4.922 4.460 0.002 0.000 0.362 101 C C 0.530 175.529 174.990 0.014 0.000 1.268 101 C CA -0.540 58.483 59.018 0.009 0.000 1.828 101 C CB -0.668 27.073 27.740 0.002 0.000 2.442 101 C HN 0.717 nan 8.230 nan 0.000 0.549 102 L N 6.043 127.280 121.223 0.023 0.000 2.910 102 L HA 0.324 4.665 4.340 0.002 0.000 0.252 102 L C 2.224 179.121 176.870 0.046 0.000 1.195 102 L CA 0.837 55.695 54.840 0.030 0.000 1.003 102 L CB -0.485 41.591 42.059 0.027 0.000 1.328 102 L HN 1.036 nan 8.230 nan 0.000 0.540 103 G N -0.325 108.504 108.800 0.049 0.000 2.532 103 G HA2 -0.331 3.630 3.960 0.002 0.000 0.222 103 G HA3 -0.331 3.630 3.960 0.002 0.000 0.222 103 G C 1.599 176.560 174.900 0.103 0.000 1.102 103 G CA 1.287 46.428 45.100 0.069 0.000 0.742 103 G HN 0.524 nan 8.290 nan 0.000 0.577 104 S N -0.402 115.357 115.700 0.098 0.000 2.528 104 S HA 0.271 4.742 4.470 0.002 0.000 0.219 104 S C 1.057 175.742 174.600 0.141 0.000 0.985 104 S CA -0.499 57.781 58.200 0.134 0.000 0.914 104 S CB -0.172 63.087 63.200 0.099 0.000 0.776 104 S HN 0.198 nan 8.310 nan 0.000 0.526 105 L N 2.436 123.720 121.223 0.101 0.000 2.499 105 L HA 0.105 4.446 4.340 0.002 0.000 0.273 105 L C 1.570 178.518 176.870 0.130 0.000 1.195 105 L CA -0.535 54.359 54.840 0.091 0.000 0.882 105 L CB 0.520 42.611 42.059 0.054 0.000 1.133 105 L HN 0.059 nan 8.230 nan 0.000 0.483 106 V N 4.178 124.182 119.914 0.150 0.000 2.295 106 V HA -0.186 3.935 4.120 0.002 0.000 0.246 106 V C 0.581 176.718 176.094 0.072 0.000 1.049 106 V CA 1.558 63.983 62.300 0.208 0.000 1.024 106 V CB -0.598 31.342 31.823 0.194 0.000 0.648 106 V HN 0.682 nan 8.190 nan 0.000 0.447 107 L N -2.395 118.824 121.223 -0.007 0.000 2.327 107 L HA 0.798 5.139 4.340 0.002 0.000 0.258 107 L C -2.975 173.892 176.870 -0.004 0.000 1.024 107 L CA -1.966 52.840 54.840 -0.056 0.000 0.825 107 L CB 0.670 42.574 42.059 -0.258 0.000 1.386 107 L HN -0.159 nan 8.230 nan 0.000 0.417 108 P HA 0.403 nan 4.420 nan 0.000 0.300 108 P C -0.204 177.102 177.300 0.010 0.000 1.375 108 P CA -0.808 62.309 63.100 0.027 0.000 0.864 108 P CB 1.596 33.326 31.700 0.050 0.000 0.958 109 R N 2.662 123.162 120.500 0.000 0.000 2.293 109 R HA -0.059 4.282 4.340 0.002 0.000 0.219 109 R C 0.580 176.876 176.300 -0.007 0.000 1.091 109 R CA 0.406 56.500 56.100 -0.009 0.000 1.004 109 R CB -0.415 29.878 30.300 -0.011 0.000 0.865 109 R HN 0.230 nan 8.270 nan 0.000 0.469 123 E N -0.224 119.979 120.200 0.005 0.000 2.357 123 E HA 0.103 4.454 4.350 0.002 0.000 0.202 123 E C 1.830 178.434 176.600 0.007 0.000 0.855 123 E CA 0.636 57.038 56.400 0.003 0.000 1.048 123 E CB 0.187 29.889 29.700 0.003 0.000 1.037 123 E HN 0.627 nan 8.360 nan 0.000 0.499 124 Q N 0.636 120.442 119.800 0.010 0.000 2.079 124 Q HA -0.110 4.231 4.340 0.002 0.000 0.200 124 Q C 2.300 178.313 176.000 0.022 0.000 0.974 124 Q CA 1.017 56.829 55.803 0.015 0.000 0.840 124 Q CB 0.002 28.748 28.738 0.013 0.000 0.898 124 Q HN 0.074 nan 8.270 nan 0.000 0.430 125 L N 0.526 121.764 121.223 0.025 0.000 2.017 125 L HA -0.182 4.159 4.340 0.002 0.000 0.208 125 L C 2.059 178.943 176.870 0.023 0.000 1.073 125 L CA 1.500 56.367 54.840 0.044 0.000 0.745 125 L CB -0.618 41.477 42.059 0.059 0.000 0.894 125 L HN 0.221 nan 8.230 nan 0.000 0.432 126 L N -0.657 120.564 121.223 -0.004 0.000 2.043 126 L HA -0.252 4.089 4.340 0.002 0.000 0.212 126 L C 2.664 179.523 176.870 -0.018 0.000 1.075 126 L CA 2.122 56.940 54.840 -0.037 0.000 0.752 126 L CB -0.451 41.590 42.059 -0.029 0.000 0.891 126 L HN 0.639 nan 8.230 nan 0.000 0.432 127 S N -2.282 113.423 115.700 0.008 0.000 2.446 127 S HA -0.116 4.355 4.470 0.002 0.000 0.225 127 S C 1.798 176.430 174.600 0.053 0.000 1.016 127 S CA 0.429 58.644 58.200 0.024 0.000 0.943 127 S CB -0.328 62.886 63.200 0.022 0.000 0.786 127 S HN 0.572 nan 8.310 nan 0.000 0.508 128 Q N 1.161 120.998 119.800 0.061 0.000 2.172 128 Q HA 0.185 4.526 4.340 0.002 0.000 0.200 128 Q C 2.468 178.561 176.000 0.155 0.000 0.964 128 Q CA 1.166 57.027 55.803 0.096 0.000 0.855 128 Q CB -0.434 28.349 28.738 0.075 0.000 0.918 128 Q HN 0.746 nan 8.270 nan 0.000 0.444 129 A N 1.578 124.468 122.820 0.116 0.000 1.832 129 A HA -0.167 4.154 4.320 0.002 0.000 0.214 129 A C 1.991 179.666 177.584 0.152 0.000 1.204 129 A CA 1.103 53.221 52.037 0.135 0.000 0.606 129 A CB -0.460 18.436 19.000 -0.173 0.000 0.849 129 A HN 0.170 nan 8.150 nan 0.000 0.445 130 R N 0.003 120.535 120.500 0.053 0.000 2.159 130 R HA -0.234 4.107 4.340 0.002 0.000 0.249 130 R C 2.045 178.423 176.300 0.130 0.000 1.136 130 R CA 1.921 58.063 56.100 0.071 0.000 0.951 130 R CB -0.656 29.662 30.300 0.031 0.000 0.876 130 R HN 0.809 nan 8.270 nan 0.000 0.440 131 D N 0.191 120.673 120.400 0.135 0.000 2.224 131 D HA -0.171 4.470 4.640 0.002 0.000 0.205 131 D C 1.769 178.184 176.300 0.190 0.000 0.965 131 D CA 0.848 54.933 54.000 0.140 0.000 0.852 131 D CB -0.070 40.799 40.800 0.116 0.000 0.947 131 D HN 0.238 nan 8.370 nan 0.000 0.494 132 F N 1.517 121.542 119.950 0.125 0.000 2.098 132 F HA -0.043 4.485 4.527 0.002 0.000 0.294 132 F C 2.262 178.184 175.800 0.204 0.000 1.107 132 F CA 0.768 58.872 58.000 0.172 0.000 1.234 132 F CB -0.375 38.730 39.000 0.175 0.000 1.002 132 F HN -0.205 nan 8.300 nan 0.000 0.472 133 I N 1.411 122.001 120.570 0.033 0.000 2.185 133 I HA -0.366 3.805 4.170 0.002 0.000 0.246 133 I C 1.971 178.096 176.117 0.013 0.000 1.088 133 I CA 1.480 62.775 61.300 -0.010 0.000 1.347 133 I CB -1.440 36.696 38.000 0.225 0.000 1.041 133 I HN 0.300 nan 8.210 nan 0.000 0.415 134 N N 0.845 119.595 118.700 0.084 0.000 2.104 134 N HA -0.218 4.523 4.740 0.002 0.000 0.190 134 N C 1.830 177.280 175.510 -0.100 0.000 1.024 134 N CA 1.243 54.327 53.050 0.055 0.000 0.853 134 N CB -0.335 38.227 38.487 0.126 0.000 1.008 134 N HN 0.519 nan 8.380 nan 0.000 0.424 135 Q N -0.727 119.010 119.800 -0.106 0.000 2.050 135 Q HA -0.182 4.159 4.340 0.002 0.000 0.202 135 Q C 1.839 177.625 176.000 -0.357 0.000 0.980 135 Q CA 1.382 57.127 55.803 -0.097 0.000 0.840 135 Q CB -0.306 28.491 28.738 0.098 0.000 0.898 135 Q HN 0.481 nan 8.270 nan 0.000 0.424 136 Y N 0.052 119.886 120.300 -0.777 0.000 2.097 136 Y HA -0.324 4.227 4.550 0.002 0.000 0.282 136 Y C 1.807 177.188 175.900 -0.864 0.000 1.152 136 Y CA 1.782 59.139 58.100 -1.238 0.000 1.136 136 Y CB -0.464 37.332 38.460 -1.106 0.000 0.975 136 Y HN 0.094 nan 8.280 nan 0.000 0.498 137 Y N -1.036 118.918 120.300 -0.576 0.000 2.242 137 Y HA -0.195 4.356 4.550 0.002 0.000 0.291 137 Y C 3.025 178.613 175.900 -0.519 0.000 1.137 137 Y CA 1.628 59.363 58.100 -0.608 0.000 1.181 137 Y CB -0.598 37.407 38.460 -0.758 0.000 0.989 137 Y HN 0.125 nan 8.280 nan 0.000 0.527 138 S N -0.709 114.807 115.700 -0.308 0.000 2.399 138 S HA -0.199 4.272 4.470 0.002 0.000 0.231 138 S C 2.261 176.718 174.600 -0.239 0.000 1.022 138 S CA 1.389 59.465 58.200 -0.206 0.000 0.983 138 S CB -0.536 62.587 63.200 -0.127 0.000 0.803 138 S HN 0.582 nan 8.310 nan 0.000 0.480 139 S N 1.179 116.647 115.700 -0.386 0.000 2.481 139 S HA 0.002 4.473 4.470 0.002 0.000 0.231 139 S C 1.383 175.756 174.600 -0.379 0.000 0.996 139 S CA 0.805 58.796 58.200 -0.348 0.000 0.942 139 S CB -0.585 62.336 63.200 -0.466 0.000 0.768 139 S HN 0.710 nan 8.310 nan 0.000 0.520 140 I N -3.898 116.368 120.570 -0.506 0.000 3.974 140 I HA 0.534 4.705 4.170 0.002 0.000 0.334 140 I C 0.305 176.285 176.117 -0.229 0.000 1.437 140 I CA -0.517 60.543 61.300 -0.401 0.000 1.113 140 I CB 0.470 38.117 38.000 -0.590 0.000 1.063 140 I HN -0.121 nan 8.210 nan 0.000 0.400 141 K N 0.515 120.805 120.400 -0.183 0.000 3.548 141 K HA -0.143 4.178 4.320 0.002 0.000 0.296 141 K C 0.565 177.129 176.600 -0.059 0.000 1.324 141 K CA 0.829 57.056 56.287 -0.100 0.000 0.976 141 K CB -1.669 30.788 32.500 -0.073 0.000 1.294 141 K HN 0.445 nan 8.250 nan 0.000 0.464 142 R N 0.930 121.404 120.500 -0.042 0.000 2.555 142 R HA 0.127 4.468 4.340 0.002 0.000 0.272 142 R C 0.205 176.527 176.300 0.038 0.000 1.089 142 R CA -0.052 56.070 56.100 0.036 0.000 1.126 142 R CB 0.217 30.595 30.300 0.130 0.000 1.250 142 R HN 0.103 nan 8.270 nan 0.000 0.551 143 S N 0.258 115.954 115.700 -0.007 0.000 2.519 143 S HA 0.300 4.771 4.470 0.002 0.000 0.320 143 S C 1.179 175.873 174.600 0.157 0.000 1.179 143 S CA 0.875 59.089 58.200 0.024 0.000 1.173 143 S CB -0.197 62.987 63.200 -0.026 0.000 1.224 143 S HN 0.728 nan 8.310 nan 0.000 0.542 144 G N 2.944 111.941 108.800 0.329 0.000 2.428 144 G HA2 -0.236 3.725 3.960 0.002 0.000 0.199 144 G HA3 -0.236 3.725 3.960 0.002 0.000 0.199 144 G C 0.332 175.235 174.900 0.004 0.000 1.005 144 G CA -0.015 45.143 45.100 0.097 0.000 0.671 144 G HN 1.356 nan 8.290 nan 0.000 0.485 145 S N 0.859 116.570 115.700 0.018 0.000 2.564 145 S HA 0.196 4.667 4.470 0.002 0.000 0.263 145 S C 1.454 176.015 174.600 -0.065 0.000 1.378 145 S CA 1.095 59.283 58.200 -0.019 0.000 0.996 145 S CB 0.658 63.858 63.200 -0.001 0.000 0.881 145 S HN 0.436 nan 8.310 nan 0.000 0.555 146 Q N 1.293 121.064 119.800 -0.049 0.000 1.991 146 Q HA -0.298 4.043 4.340 0.002 0.000 0.213 146 Q C 2.692 178.641 176.000 -0.084 0.000 1.022 146 Q CA 2.369 58.140 55.803 -0.054 0.000 0.877 146 Q CB -1.266 27.459 28.738 -0.021 0.000 0.970 146 Q HN 0.993 nan 8.270 nan 0.000 0.414 147 A N 0.161 122.941 122.820 -0.067 0.000 1.940 147 A HA -0.245 4.076 4.320 0.002 0.000 0.219 147 A C 1.905 179.272 177.584 -0.361 0.000 1.176 147 A CA 1.937 53.932 52.037 -0.070 0.000 0.631 147 A CB -0.935 18.143 19.000 0.130 0.000 0.814 147 A HN 0.611 nan 8.150 nan 0.000 0.446 148 H N -1.115 117.467 119.070 -0.813 0.000 2.276 148 H HA -0.113 4.444 4.556 0.002 0.000 0.301 148 H C 2.082 177.137 175.328 -0.455 0.000 1.073 148 H CA 1.174 56.558 56.048 -1.106 0.000 1.311 148 H CB 0.008 29.277 29.762 -0.821 0.000 1.379 148 H HN 0.361 nan 8.280 nan 0.000 0.494 149 E N 0.574 120.555 120.200 -0.365 0.000 2.136 149 E HA -0.234 4.117 4.350 0.002 0.000 0.202 149 E C 2.032 178.524 176.600 -0.180 0.000 1.019 149 E CA 1.495 57.718 56.400 -0.296 0.000 0.819 149 E CB -0.187 29.395 29.700 -0.196 0.000 0.739 149 E HN 0.670 nan 8.360 nan 0.000 0.458 150 E N -0.345 119.777 120.200 -0.130 0.000 2.318 150 E HA -0.095 4.256 4.350 0.002 0.000 0.193 150 E C 2.027 178.613 176.600 -0.023 0.000 0.998 150 E CA 0.164 56.527 56.400 -0.062 0.000 0.859 150 E CB 0.172 29.850 29.700 -0.037 0.000 0.812 150 E HN -0.095 nan 8.360 nan 0.000 0.492 151 R N 0.638 121.129 120.500 -0.016 0.000 2.075 151 R HA 0.010 4.351 4.340 0.002 0.000 0.226 151 R C 2.103 178.434 176.300 0.053 0.000 1.114 151 R CA 1.078 57.223 56.100 0.074 0.000 0.972 151 R CB -0.605 29.818 30.300 0.206 0.000 0.869 151 R HN 0.208 nan 8.270 nan 0.000 0.437 152 L N 0.335 121.559 121.223 0.002 0.000 2.079 152 L HA -0.207 4.134 4.340 0.002 0.000 0.210 152 L C 2.438 179.282 176.870 -0.044 0.000 1.081 152 L CA 1.708 56.531 54.840 -0.028 0.000 0.752 152 L CB -0.334 41.668 42.059 -0.095 0.000 0.896 152 L HN 0.354 nan 8.230 nan 0.000 0.433 153 Q N -0.813 118.961 119.800 -0.043 0.000 2.245 153 Q HA -0.167 4.174 4.340 0.002 0.000 0.201 153 Q C 2.019 178.013 176.000 -0.010 0.000 0.955 153 Q CA 0.721 56.505 55.803 -0.033 0.000 0.870 153 Q CB 0.120 28.836 28.738 -0.036 0.000 0.945 153 Q HN 0.494 nan 8.270 nan 0.000 0.461 154 E N -0.152 120.054 120.200 0.010 0.000 2.038 154 E HA -0.197 4.154 4.350 0.002 0.000 0.195 154 E C 2.000 178.621 176.600 0.034 0.000 1.000 154 E CA 1.660 58.084 56.400 0.040 0.000 0.803 154 E CB 0.110 29.854 29.700 0.073 0.000 0.750 154 E HN 0.152 nan 8.360 nan 0.000 0.448 155 V N 1.647 121.555 119.914 -0.010 0.000 2.261 155 V HA -0.264 3.857 4.120 0.002 0.000 0.246 155 V C 2.107 178.137 176.094 -0.107 0.000 1.047 155 V CA 1.951 64.176 62.300 -0.126 0.000 1.015 155 V CB -0.699 30.935 31.823 -0.314 0.000 0.642 155 V HN 0.245 nan 8.190 nan 0.000 0.446 156 E N 1.004 121.158 120.200 -0.076 0.000 2.085 156 E HA -0.249 4.102 4.350 0.002 0.000 0.194 156 E C 2.335 178.922 176.600 -0.021 0.000 0.994 156 E CA 1.611 57.980 56.400 -0.053 0.000 0.801 156 E CB -0.390 29.285 29.700 -0.042 0.000 0.743 156 E HN 0.622 nan 8.360 nan 0.000 0.453 157 A N 1.274 124.092 122.820 -0.004 0.000 1.968 157 A HA -0.191 4.130 4.320 0.002 0.000 0.217 157 A C 2.024 179.630 177.584 0.038 0.000 1.169 157 A CA 1.365 53.411 52.037 0.016 0.000 0.638 157 A CB -0.278 18.734 19.000 0.020 0.000 0.812 157 A HN 0.217 nan 8.150 nan 0.000 0.446 158 E N -0.298 119.936 120.200 0.056 0.000 2.122 158 E HA -0.061 4.290 4.350 0.002 0.000 0.190 158 E C 1.713 178.374 176.600 0.102 0.000 0.977 158 E CA 1.004 57.467 56.400 0.106 0.000 0.820 158 E CB 0.062 29.874 29.700 0.186 0.000 0.770 158 E HN 0.357 nan 8.360 nan 0.000 0.462 159 V N 0.997 120.950 119.914 0.066 0.000 2.548 159 V HA -0.143 3.978 4.120 0.002 0.000 0.249 159 V C 2.328 178.443 176.094 0.035 0.000 1.055 159 V CA 1.468 63.800 62.300 0.054 0.000 1.065 159 V CB -0.515 31.315 31.823 0.011 0.000 0.681 159 V HN 0.328 nan 8.190 nan 0.000 0.462 160 A N -0.335 122.500 122.820 0.024 0.000 2.015 160 A HA -0.109 4.212 4.320 0.002 0.000 0.219 160 A C 2.372 179.971 177.584 0.025 0.000 1.163 160 A CA 2.065 54.112 52.037 0.018 0.000 0.646 160 A CB -0.257 18.749 19.000 0.010 0.000 0.806 160 A HN 0.520 nan 8.150 nan 0.000 0.448 161 S N -1.919 113.803 115.700 0.036 0.000 2.539 161 S HA 0.014 4.485 4.470 0.002 0.000 0.226 161 S C 1.712 176.337 174.600 0.043 0.000 1.054 161 S CA 0.908 59.130 58.200 0.036 0.000 0.910 161 S CB 0.300 63.523 63.200 0.039 0.000 0.818 161 S HN 0.825 nan 8.310 nan 0.000 0.490 162 T N -1.789 112.798 114.554 0.055 0.000 3.040 162 T HA 0.436 4.787 4.350 0.002 0.000 0.266 162 T C 1.551 176.280 174.700 0.049 0.000 1.005 162 T CA 0.908 63.044 62.100 0.060 0.000 0.906 162 T CB 0.391 69.312 68.868 0.088 0.000 1.082 162 T HN 0.466 nan 8.240 nan 0.000 0.531 163 G N 0.473 109.300 108.800 0.044 0.000 2.228 163 G HA2 -0.258 3.703 3.960 0.002 0.000 0.270 163 G HA3 -0.258 3.703 3.960 0.002 0.000 0.270 163 G C 0.249 175.174 174.900 0.042 0.000 0.976 163 G CA 0.796 45.917 45.100 0.035 0.000 0.636 163 G HN 0.995 nan 8.290 nan 0.000 0.542 164 T N -1.395 113.193 114.554 0.056 0.000 2.787 164 T HA 0.685 5.036 4.350 0.002 0.000 0.297 164 T C -1.072 173.705 174.700 0.128 0.000 1.221 164 T CA 0.265 62.398 62.100 0.055 0.000 1.006 164 T CB 1.589 70.412 68.868 -0.075 0.000 1.328 164 T HN 1.350 nan 8.240 nan 0.000 0.509 165 Y N -0.525 119.674 120.300 -0.167 0.000 2.728 165 Y HA 0.855 5.406 4.550 0.002 0.000 0.330 165 Y C -1.354 174.344 175.900 -0.337 0.000 1.234 165 Y CA -1.163 56.873 58.100 -0.106 0.000 1.070 165 Y CB 0.686 39.145 38.460 -0.002 0.000 1.300 165 Y HN 0.767 nan 8.280 nan 0.000 0.467 166 H N 0.004 118.986 119.070 -0.147 0.000 2.797 166 H HA 0.716 5.273 4.556 0.002 0.000 0.372 166 H C -1.110 174.161 175.328 -0.095 0.000 1.168 166 H CA -0.879 55.033 56.048 -0.228 0.000 1.163 166 H CB 1.989 31.712 29.762 -0.066 0.000 1.778 166 H HN 0.698 nan 8.280 nan 0.000 0.551 167 L N 1.852 123.102 121.223 0.045 0.000 2.334 167 L HA 0.509 4.850 4.340 0.002 0.000 0.275 167 L C 0.132 177.052 176.870 0.085 0.000 1.036 167 L CA -1.147 53.748 54.840 0.091 0.000 0.807 167 L CB 0.902 42.998 42.059 0.063 0.000 1.231 167 L HN 0.390 nan 8.230 nan 0.000 0.438 168 R N 1.327 121.863 120.500 0.060 0.000 2.459 168 R HA 0.075 4.416 4.340 0.002 0.000 0.281 168 R C 0.822 177.109 176.300 -0.021 0.000 1.050 168 R CA -0.334 55.775 56.100 0.016 0.000 1.055 168 R CB 0.871 31.170 30.300 -0.002 0.000 1.045 168 R HN 0.706 nan 8.270 nan 0.000 0.495 169 E N 1.583 121.774 120.200 -0.016 0.000 2.085 169 E HA -0.221 4.130 4.350 0.002 0.000 0.194 169 E C 1.178 177.764 176.600 -0.023 0.000 0.994 169 E CA 1.995 58.380 56.400 -0.026 0.000 0.801 169 E CB 0.180 29.870 29.700 -0.017 0.000 0.743 169 E HN 0.656 nan 8.360 nan 0.000 0.453 170 S N 0.749 116.439 115.700 -0.016 0.000 2.365 170 S HA -0.265 4.206 4.470 0.002 0.000 0.225 170 S C 1.858 176.456 174.600 -0.005 0.000 1.039 170 S CA 1.519 59.734 58.200 0.025 0.000 1.033 170 S CB -0.612 62.621 63.200 0.056 0.000 0.887 170 S HN 0.396 nan 8.310 nan 0.000 0.447 171 E N 1.312 121.358 120.200 -0.255 0.000 2.058 171 E HA -0.154 4.197 4.350 0.002 0.000 0.194 171 E C 2.151 178.834 176.600 0.137 0.000 0.997 171 E CA 1.360 57.575 56.400 -0.309 0.000 0.801 171 E CB -0.452 29.080 29.700 -0.280 0.000 0.746 171 E HN 0.503 nan 8.360 nan 0.000 0.450 172 L N 1.020 122.265 121.223 0.037 0.000 1.989 172 L HA -0.201 4.140 4.340 0.002 0.000 0.211 172 L C 2.347 179.215 176.870 -0.004 0.000 1.071 172 L CA 1.416 56.234 54.840 -0.037 0.000 0.749 172 L CB -0.346 41.630 42.059 -0.139 0.000 0.890 172 L HN -0.059 nan 8.230 nan 0.000 0.431 173 V N -0.200 119.731 119.914 0.029 0.000 2.282 173 V HA -0.354 3.767 4.120 0.002 0.000 0.249 173 V C 2.325 178.516 176.094 0.162 0.000 1.057 173 V CA 2.358 64.691 62.300 0.054 0.000 1.032 173 V CB -1.061 30.796 31.823 0.055 0.000 0.645 173 V HN 0.615 nan 8.190 nan 0.000 0.447 174 F N 1.925 121.952 119.950 0.128 0.000 2.069 174 F HA -0.079 4.449 4.527 0.002 0.000 0.298 174 F C 2.212 178.142 175.800 0.216 0.000 1.113 174 F CA 1.819 59.947 58.000 0.213 0.000 1.214 174 F CB -1.031 38.178 39.000 0.349 0.000 0.978 174 F HN 0.126 nan 8.300 nan 0.000 0.474 175 G N -0.107 108.798 108.800 0.174 0.000 2.459 175 G HA2 -0.289 3.672 3.960 0.002 0.000 0.217 175 G HA3 -0.289 3.672 3.960 0.002 0.000 0.217 175 G C 1.863 176.653 174.900 -0.182 0.000 1.183 175 G CA 1.274 46.362 45.100 -0.020 0.000 0.776 175 G HN 0.688 nan 8.290 nan 0.000 0.552 176 A N 0.951 123.687 122.820 -0.140 0.000 1.884 176 A HA -0.154 4.167 4.320 0.002 0.000 0.219 176 A C 2.307 179.895 177.584 0.007 0.000 1.197 176 A CA 2.336 54.301 52.037 -0.121 0.000 0.637 176 A CB -0.560 18.390 19.000 -0.084 0.000 0.827 176 A HN 0.401 nan 8.150 nan 0.000 0.450 177 K N -1.384 119.053 120.400 0.063 0.000 2.103 177 K HA -0.224 4.097 4.320 0.002 0.000 0.207 177 K C 2.402 179.084 176.600 0.137 0.000 1.048 177 K CA 1.779 58.196 56.287 0.216 0.000 0.930 177 K CB -0.138 32.507 32.500 0.243 0.000 0.716 177 K HN 0.474 nan 8.250 nan 0.000 0.444 178 Q N 0.193 119.892 119.800 -0.168 0.000 2.123 178 Q HA -0.017 4.324 4.340 0.002 0.000 0.199 178 Q C 1.860 177.740 176.000 -0.200 0.000 0.966 178 Q CA 1.628 57.240 55.803 -0.318 0.000 0.845 178 Q CB -0.151 28.258 28.738 -0.549 0.000 0.907 178 Q HN 0.339 nan 8.270 nan 0.000 0.439 179 A N -0.628 122.084 122.820 -0.179 0.000 1.933 179 A HA -0.181 4.140 4.320 0.002 0.000 0.218 179 A C 1.797 179.457 177.584 0.127 0.000 1.175 179 A CA 1.387 53.291 52.037 -0.221 0.000 0.628 179 A CB -1.127 17.464 19.000 -0.681 0.000 0.814 179 A HN 0.668 nan 8.150 nan 0.000 0.444 180 W N 0.990 122.352 121.300 0.104 0.000 2.332 180 W HA -0.187 4.474 4.660 0.002 0.000 0.321 180 W C 2.335 178.844 176.519 -0.017 0.000 1.219 180 W CA 1.726 59.141 57.345 0.115 0.000 1.277 180 W CB -0.933 28.571 29.460 0.074 0.000 1.161 180 W HN 0.364 nan 8.180 nan 0.000 0.476 181 R N 0.245 120.662 120.500 -0.138 0.000 2.178 181 R HA -0.246 4.095 4.340 0.002 0.000 0.257 181 R C 1.691 177.825 176.300 -0.276 0.000 1.163 181 R CA 2.090 57.894 56.100 -0.493 0.000 0.981 181 R CB -0.699 29.022 30.300 -0.965 0.000 0.878 181 R HN 0.271 nan 8.270 nan 0.000 0.454 182 N N 0.034 118.641 118.700 -0.156 0.000 2.412 182 N HA 0.000 4.741 4.740 0.002 0.000 0.184 182 N C -0.129 175.351 175.510 -0.049 0.000 1.101 182 N CA 0.636 53.621 53.050 -0.108 0.000 0.881 182 N CB 0.329 38.755 38.487 -0.101 0.000 0.969 182 N HN 0.154 nan 8.380 nan 0.000 0.459 183 A N 2.631 125.475 122.820 0.039 0.000 2.535 183 A HA 0.175 4.496 4.320 0.002 0.000 0.290 183 A C -1.256 176.320 177.584 -0.012 0.000 1.270 183 A CA -0.863 51.199 52.037 0.041 0.000 0.937 183 A CB 0.143 19.216 19.000 0.122 0.000 1.096 183 A HN 0.001 nan 8.150 nan 0.000 0.534 184 P HA -0.120 nan 4.420 nan 0.000 0.221 184 P C 0.948 178.209 177.300 -0.065 0.000 1.145 184 P CA 1.145 64.196 63.100 -0.082 0.000 0.795 184 P CB 0.150 31.765 31.700 -0.141 0.000 0.775 185 R N -2.086 118.342 120.500 -0.120 0.000 2.388 185 R HA 0.188 4.529 4.340 0.002 0.000 0.247 185 R C -0.006 176.301 176.300 0.013 0.000 0.931 185 R CA -0.172 55.871 56.100 -0.095 0.000 1.082 185 R CB -0.365 29.692 30.300 -0.406 0.000 1.135 185 R HN 0.154 nan 8.270 nan 0.000 0.525 186 C N 0.526 119.824 119.300 -0.003 0.000 2.251 186 C HA 0.238 4.699 4.460 0.002 0.000 0.323 186 C C 1.910 176.841 174.990 -0.098 0.000 1.241 186 C CA -0.676 58.360 59.018 0.031 0.000 1.601 186 C CB 0.493 28.338 27.740 0.176 0.000 2.251 186 C HN 0.304 nan 8.230 nan 0.000 0.488 187 V N 5.790 125.576 119.914 -0.213 0.000 2.970 187 V HA 0.106 4.227 4.120 0.002 0.000 0.260 187 V C 1.969 178.009 176.094 -0.090 0.000 1.100 187 V CA 2.461 64.490 62.300 -0.453 0.000 1.122 187 V CB -0.165 31.450 31.823 -0.348 0.000 0.721 187 V HN 1.074 nan 8.190 nan 0.000 0.483 188 G N -0.882 107.946 108.800 0.046 0.000 3.233 188 G HA2 -0.017 3.944 3.960 0.002 0.000 0.227 188 G HA3 -0.017 3.944 3.960 0.002 0.000 0.227 188 G C 1.306 176.264 174.900 0.097 0.000 1.175 188 G CA -0.307 44.859 45.100 0.110 0.000 0.781 188 G HN 0.445 nan 8.290 nan 0.000 0.542 189 R N -0.238 120.240 120.500 -0.035 0.000 2.357 189 R HA 0.017 4.358 4.340 0.002 0.000 0.202 189 R C 1.952 177.816 176.300 -0.725 0.000 1.047 189 R CA 0.036 55.820 56.100 -0.526 0.000 1.034 189 R CB -0.188 29.845 30.300 -0.445 0.000 0.875 189 R HN 0.383 nan 8.270 nan 0.000 0.473 190 I N 1.138 121.481 120.570 -0.378 0.000 2.530 190 I HA -0.251 3.920 4.170 0.002 0.000 0.257 190 I C 1.501 177.507 176.117 -0.185 0.000 1.179 190 I CA 1.665 62.858 61.300 -0.180 0.000 1.440 190 I CB 0.047 38.073 38.000 0.043 0.000 1.087 190 I HN 0.091 nan 8.210 nan 0.000 0.440 191 Q N -0.282 119.347 119.800 -0.285 0.000 2.319 191 Q HA -0.022 4.319 4.340 0.002 0.000 0.202 191 Q C 1.672 177.315 176.000 -0.595 0.000 0.896 191 Q CA 0.265 55.924 55.803 -0.240 0.000 0.942 191 Q CB -0.295 28.498 28.738 0.093 0.000 1.083 191 Q HN 0.816 nan 8.270 nan 0.000 0.510 192 W N -0.193 120.485 121.300 -1.037 0.000 2.331 192 W HA -0.094 4.567 4.660 0.002 0.000 0.291 192 W C 1.198 177.484 176.519 -0.389 0.000 1.214 192 W CA 1.092 57.684 57.345 -1.255 0.000 1.228 192 W CB -1.311 27.552 29.460 -0.995 0.000 1.135 192 W HN 0.065 nan 8.180 nan 0.000 0.537 193 G N 1.220 109.382 108.800 -1.064 0.000 2.471 193 G HA2 -0.205 3.756 3.960 0.002 0.000 0.219 193 G HA3 -0.205 3.756 3.960 0.002 0.000 0.219 193 G C 0.821 175.560 174.900 -0.267 0.000 1.125 193 G CA 0.194 44.818 45.100 -0.795 0.000 0.775 193 G HN 0.206 nan 8.290 nan 0.000 0.548 194 K N 0.043 120.377 120.400 -0.110 0.000 2.360 194 K HA 0.519 4.840 4.320 0.002 0.000 0.235 194 K C -1.545 175.170 176.600 0.192 0.000 1.077 194 K CA -0.490 55.825 56.287 0.047 0.000 1.035 194 K CB 0.519 33.069 32.500 0.083 0.000 1.623 194 K HN 0.111 nan 8.250 nan 0.000 0.462 195 L N 2.337 123.646 121.223 0.144 0.000 2.476 195 L HA 0.357 4.698 4.340 0.002 0.000 0.269 195 L C -1.327 175.537 176.870 -0.009 0.000 0.965 195 L CA -0.493 54.433 54.840 0.143 0.000 0.845 195 L CB 1.882 44.098 42.059 0.262 0.000 1.259 195 L HN 0.324 nan 8.230 nan 0.000 0.403 196 Q N 3.064 122.802 119.800 -0.103 0.000 2.288 196 Q HA 0.579 4.920 4.340 0.002 0.000 0.258 196 Q C -1.554 174.109 176.000 -0.561 0.000 0.957 196 Q CA -0.028 55.546 55.803 -0.382 0.000 0.919 196 Q CB 1.320 29.703 28.738 -0.592 0.000 1.185 196 Q HN 0.558 nan 8.270 nan 0.000 0.408 197 V N 6.105 125.685 119.914 -0.555 0.000 2.350 197 V HA 0.402 4.523 4.120 0.002 0.000 0.285 197 V C -0.956 174.846 176.094 -0.487 0.000 1.014 197 V CA -0.630 61.418 62.300 -0.420 0.000 0.831 197 V CB 0.569 32.273 31.823 -0.198 0.000 1.000 197 V HN 0.651 nan 8.190 nan 0.000 0.433 198 F N 2.527 122.390 119.950 -0.144 0.000 2.391 198 F HA 0.380 4.908 4.527 0.002 0.000 0.359 198 F C 0.587 176.247 175.800 -0.233 0.000 1.122 198 F CA -1.085 56.817 58.000 -0.163 0.000 1.120 198 F CB 0.917 39.840 39.000 -0.128 0.000 1.142 198 F HN 0.427 nan 8.300 nan 0.000 0.483 199 D N 3.142 123.526 120.400 -0.025 0.000 2.374 199 D HA 0.342 4.983 4.640 0.002 0.000 0.240 199 D C 0.341 176.490 176.300 -0.252 0.000 1.229 199 D CA 0.115 54.028 54.000 -0.144 0.000 0.895 199 D CB 0.982 41.733 40.800 -0.082 0.000 1.046 199 D HN 0.607 nan 8.370 nan 0.000 0.498 200 A N 4.493 126.996 122.820 -0.528 0.000 2.545 200 A HA 0.142 4.463 4.320 0.002 0.000 0.277 200 A C 1.769 179.000 177.584 -0.588 0.000 1.301 200 A CA -0.327 51.133 52.037 -0.962 0.000 0.935 200 A CB -0.012 17.880 19.000 -1.848 0.000 1.093 200 A HN 0.532 nan 8.150 nan 0.000 0.519 201 R N 0.933 121.246 120.500 -0.311 0.000 2.328 201 R HA -0.082 4.259 4.340 0.002 0.000 0.207 201 R C 0.269 176.500 176.300 -0.116 0.000 1.056 201 R CA 1.194 57.195 56.100 -0.165 0.000 1.016 201 R CB 0.078 30.348 30.300 -0.049 0.000 0.872 201 R HN 0.682 nan 8.270 nan 0.000 0.471 202 D N -0.485 119.858 120.400 -0.094 0.000 3.071 202 D HA -0.015 4.626 4.640 0.002 0.000 0.259 202 D C -0.690 175.647 176.300 0.062 0.000 1.331 202 D CA -0.303 53.696 54.000 -0.002 0.000 0.861 202 D CB -0.409 40.412 40.800 0.036 0.000 1.059 202 D HN -0.033 nan 8.370 nan 0.000 0.486 203 C N 0.887 120.185 119.300 -0.002 0.000 2.341 203 C HA 0.556 5.017 4.460 0.002 0.000 0.338 203 C C 1.542 176.636 174.990 0.173 0.000 1.257 203 C CA 0.040 59.134 59.018 0.126 0.000 1.883 203 C CB 0.859 28.654 27.740 0.092 0.000 2.334 203 C HN 0.566 nan 8.230 nan 0.000 0.524 204 S N 1.771 117.639 115.700 0.279 0.000 2.679 204 S HA 0.241 4.712 4.470 0.002 0.000 0.258 204 S C 0.102 174.893 174.600 0.317 0.000 1.068 204 S CA 0.254 58.652 58.200 0.330 0.000 1.115 204 S CB -0.121 63.203 63.200 0.207 0.000 1.078 204 S HN 1.066 nan 8.310 nan 0.000 0.603 205 S N 0.074 115.944 115.700 0.283 0.000 2.570 205 S HA 0.847 5.318 4.470 0.002 0.000 0.286 205 S C 0.845 175.559 174.600 0.190 0.000 1.099 205 S CA -0.305 58.017 58.200 0.204 0.000 0.913 205 S CB 1.408 64.700 63.200 0.152 0.000 1.085 205 S HN 0.514 nan 8.310 nan 0.000 0.480 206 A N 1.047 123.948 122.820 0.135 0.000 2.019 206 A HA -0.060 4.261 4.320 0.002 0.000 0.219 206 A C 2.141 179.659 177.584 -0.110 0.000 1.164 206 A CA 1.256 53.325 52.037 0.055 0.000 0.644 206 A CB -0.825 18.262 19.000 0.146 0.000 0.805 206 A HN 0.742 nan 8.150 nan 0.000 0.449 207 Q N 0.244 120.101 119.800 0.095 0.000 1.975 207 Q HA -0.219 4.122 4.340 0.002 0.000 0.205 207 Q C 1.875 177.869 176.000 -0.009 0.000 0.990 207 Q CA 2.283 58.131 55.803 0.076 0.000 0.845 207 Q CB -0.516 28.337 28.738 0.191 0.000 0.913 207 Q HN 0.813 nan 8.270 nan 0.000 0.420 208 E N -0.412 119.834 120.200 0.077 0.000 2.160 208 E HA -0.167 4.184 4.350 0.002 0.000 0.195 208 E C 2.144 178.871 176.600 0.211 0.000 0.991 208 E CA 1.059 57.521 56.400 0.102 0.000 0.810 208 E CB -0.111 29.710 29.700 0.202 0.000 0.742 208 E HN 0.346 nan 8.360 nan 0.000 0.466 209 M N -0.230 119.487 119.600 0.196 0.000 2.080 209 M HA -0.188 4.293 4.480 0.002 0.000 0.260 209 M C 2.202 178.553 176.300 0.086 0.000 1.068 209 M CA 1.402 56.799 55.300 0.161 0.000 1.109 209 M CB -0.376 32.082 32.600 -0.236 0.000 1.342 209 M HN 0.154 nan 8.290 nan 0.000 0.405 210 F N 1.304 121.043 119.950 -0.352 0.000 2.216 210 F HA -0.178 4.350 4.527 0.002 0.000 0.300 210 F C 2.218 177.905 175.800 -0.188 0.000 1.085 210 F CA 1.774 59.522 58.000 -0.421 0.000 1.326 210 F CB -0.638 37.788 39.000 -0.957 0.000 1.027 210 F HN 0.067 nan 8.300 nan 0.000 0.497 211 T N -0.433 113.949 114.554 -0.288 0.000 2.737 211 T HA -0.212 4.139 4.350 0.002 0.000 0.265 211 T C 1.668 176.173 174.700 -0.326 0.000 1.038 211 T CA 1.864 63.740 62.100 -0.374 0.000 1.144 211 T CB -0.785 67.889 68.868 -0.324 0.000 0.866 211 T HN 0.278 nan 8.240 nan 0.000 0.434 212 Y N 1.237 121.483 120.300 -0.090 0.000 2.097 212 Y HA -0.043 4.508 4.550 0.002 0.000 0.282 212 Y C 2.332 178.194 175.900 -0.064 0.000 1.152 212 Y CA 0.641 58.702 58.100 -0.066 0.000 1.136 212 Y CB -0.726 37.775 38.460 0.068 0.000 0.975 212 Y HN 0.158 nan 8.280 nan 0.000 0.498 213 I N -1.499 119.165 120.570 0.157 0.000 2.208 213 I HA -0.367 3.804 4.170 0.002 0.000 0.245 213 I C 2.362 178.440 176.117 -0.064 0.000 1.097 213 I CA 1.091 62.426 61.300 0.059 0.000 1.363 213 I CB -0.544 37.481 38.000 0.041 0.000 1.051 213 I HN 0.317 nan 8.210 nan 0.000 0.413 214 C N 0.324 119.455 119.300 -0.281 0.000 2.429 214 C HA -0.167 4.294 4.460 0.002 0.000 0.277 214 C C 2.662 177.553 174.990 -0.165 0.000 1.262 214 C CA 1.531 60.363 59.018 -0.310 0.000 1.733 214 C CB -1.428 25.970 27.740 -0.570 0.000 2.010 214 C HN 0.561 nan 8.230 nan 0.000 0.483 215 N N -0.361 118.229 118.700 -0.183 0.000 2.188 215 N HA -0.170 4.571 4.740 0.002 0.000 0.184 215 N C 1.613 177.037 175.510 -0.144 0.000 1.018 215 N CA 1.669 54.612 53.050 -0.178 0.000 0.858 215 N CB -0.357 37.970 38.487 -0.266 0.000 0.989 215 N HN 0.738 nan 8.380 nan 0.000 0.426 216 H N -0.226 118.708 119.070 -0.226 0.000 2.319 216 H HA -0.038 4.519 4.556 0.002 0.000 0.299 216 H C 1.937 177.321 175.328 0.094 0.000 1.092 216 H CA 2.099 58.089 56.048 -0.097 0.000 1.302 216 H CB -0.180 29.585 29.762 0.005 0.000 1.373 216 H HN 0.231 nan 8.280 nan 0.000 0.497 217 I N 0.619 121.329 120.570 0.232 0.000 2.127 217 I HA -0.290 3.881 4.170 0.002 0.000 0.241 217 I C 2.700 178.867 176.117 0.083 0.000 1.075 217 I CA 1.677 63.072 61.300 0.159 0.000 1.334 217 I CB -0.365 37.695 38.000 0.101 0.000 1.040 217 I HN 0.315 nan 8.210 nan 0.000 0.405 218 K N 0.116 120.544 120.400 0.045 0.000 2.152 218 K HA -0.269 4.052 4.320 0.002 0.000 0.206 218 K C 2.296 178.929 176.600 0.056 0.000 1.048 218 K CA 1.804 58.108 56.287 0.029 0.000 0.933 218 K CB -0.213 32.285 32.500 -0.004 0.000 0.721 218 K HN 0.318 nan 8.250 nan 0.000 0.447 219 Y N 0.358 120.645 120.300 -0.022 0.000 2.153 219 Y HA -0.136 4.415 4.550 0.002 0.000 0.289 219 Y C 2.060 177.977 175.900 0.029 0.000 1.127 219 Y CA 1.726 59.844 58.100 0.031 0.000 1.131 219 Y CB -0.310 38.228 38.460 0.131 0.000 0.995 219 Y HN 0.099 nan 8.280 nan 0.000 0.505 220 A N -0.653 122.301 122.820 0.222 0.000 1.972 220 A HA -0.141 4.180 4.320 0.002 0.000 0.219 220 A C 2.115 179.736 177.584 0.061 0.000 1.169 220 A CA 2.162 54.290 52.037 0.151 0.000 0.635 220 A CB -1.189 17.849 19.000 0.064 0.000 0.810 220 A HN 0.545 nan 8.150 nan 0.000 0.446 221 T N -0.778 113.803 114.554 0.045 0.000 2.770 221 T HA -0.040 4.311 4.350 0.002 0.000 0.258 221 T C 0.944 175.638 174.700 -0.010 0.000 1.039 221 T CA 0.793 62.919 62.100 0.042 0.000 1.143 221 T CB -0.446 68.452 68.868 0.049 0.000 0.866 221 T HN 0.726 nan 8.240 nan 0.000 0.428 222 N N 0.582 119.248 118.700 -0.057 0.000 2.738 222 N HA -0.251 4.490 4.740 0.002 0.000 0.249 222 N C -0.579 174.894 175.510 -0.061 0.000 1.047 222 N CA -0.020 52.972 53.050 -0.096 0.000 0.707 222 N CB -0.424 37.969 38.487 -0.156 0.000 0.937 222 N HN 0.226 nan 8.380 nan 0.000 0.545 223 R N -1.758 118.719 120.500 -0.039 0.000 3.847 223 R HA -0.251 4.090 4.340 0.002 0.000 0.304 223 R C 1.312 177.592 176.300 -0.033 0.000 1.203 223 R CA 1.789 57.870 56.100 -0.032 0.000 0.835 223 R CB -1.887 28.391 30.300 -0.036 0.000 1.253 223 R HN 0.901 nan 8.270 nan 0.000 0.516 224 G N -1.189 107.598 108.800 -0.023 0.000 2.253 224 G HA2 -0.329 3.632 3.960 0.002 0.000 0.209 224 G HA3 -0.329 3.632 3.960 0.002 0.000 0.209 224 G C -0.036 174.850 174.900 -0.024 0.000 0.997 224 G CA -0.033 45.058 45.100 -0.016 0.000 0.640 224 G HN 0.500 nan 8.290 nan 0.000 0.496 225 N N 1.172 119.843 118.700 -0.049 0.000 2.555 225 N HA 0.452 5.193 4.740 0.002 0.000 0.244 225 N C 0.215 175.687 175.510 -0.063 0.000 1.114 225 N CA -0.570 52.434 53.050 -0.076 0.000 0.963 225 N CB 0.051 38.486 38.487 -0.087 0.000 1.276 225 N HN 0.174 nan 8.380 nan 0.000 0.510 226 L N 2.798 124.000 121.223 -0.034 0.000 2.467 226 L HA 0.263 4.604 4.340 0.002 0.000 0.270 226 L C 0.503 177.453 176.870 0.134 0.000 1.205 226 L CA 0.611 55.502 54.840 0.085 0.000 0.828 226 L CB 0.640 42.838 42.059 0.232 0.000 1.101 226 L HN 0.448 nan 8.230 nan 0.000 0.479 227 R N 0.726 121.357 120.500 0.218 0.000 2.533 227 R HA 0.377 4.718 4.340 0.002 0.000 0.288 227 R C -1.012 175.475 176.300 0.313 0.000 1.039 227 R CA -0.635 55.629 56.100 0.274 0.000 0.909 227 R CB 1.736 32.098 30.300 0.103 0.000 1.195 227 R HN 0.606 nan 8.270 nan 0.000 0.438 228 S N 1.554 117.444 115.700 0.316 0.000 2.549 228 S HA 0.420 4.891 4.470 0.002 0.000 0.286 228 S C -0.094 174.556 174.600 0.083 0.000 1.314 228 S CA -0.286 57.980 58.200 0.109 0.000 1.062 228 S CB 1.158 64.365 63.200 0.011 0.000 0.865 228 S HN 0.686 nan 8.310 nan 0.000 0.498 229 A N 2.687 125.518 122.820 0.019 0.000 2.587 229 A HA 0.846 5.167 4.320 0.002 0.000 0.293 229 A C -1.077 176.617 177.584 0.183 0.000 1.087 229 A CA -0.694 51.330 52.037 -0.022 0.000 0.692 229 A CB 1.259 20.156 19.000 -0.171 0.000 1.291 229 A HN 0.803 nan 8.150 nan 0.000 0.407 230 I N 0.308 120.974 120.570 0.160 0.000 2.769 230 I HA 0.665 4.836 4.170 0.002 0.000 0.298 230 I C -1.046 175.206 176.117 0.225 0.000 1.128 230 I CA -0.161 61.297 61.300 0.263 0.000 1.031 230 I CB 2.510 40.600 38.000 0.150 0.000 1.235 230 I HN 0.635 nan 8.210 nan 0.000 0.423 231 T N 5.674 120.321 114.554 0.155 0.000 2.848 231 T HA 0.497 4.848 4.350 0.002 0.000 0.285 231 T C -1.107 173.413 174.700 -0.301 0.000 0.995 231 T CA -0.370 61.709 62.100 -0.035 0.000 0.970 231 T CB 1.872 70.688 68.868 -0.088 0.000 0.976 231 T HN 0.241 nan 8.240 nan 0.000 0.441 232 V N 4.710 124.331 119.914 -0.488 0.000 2.325 232 V HA 0.458 4.579 4.120 0.002 0.000 0.280 232 V C -0.583 175.202 176.094 -0.515 0.000 1.016 232 V CA -0.888 61.173 62.300 -0.398 0.000 0.818 232 V CB -0.069 31.511 31.823 -0.406 0.000 1.019 232 V HN 0.763 nan 8.190 nan 0.000 0.434 233 F N 4.724 124.587 119.950 -0.146 0.000 2.399 233 F HA 0.450 4.978 4.527 0.002 0.000 0.313 233 F C -1.647 174.054 175.800 -0.166 0.000 1.202 233 F CA -2.334 55.513 58.000 -0.255 0.000 1.192 233 F CB -0.002 38.851 39.000 -0.244 0.000 1.256 233 F HN 0.264 nan 8.300 nan 0.000 0.558 234 P HA -0.047 nan 4.420 nan 0.000 0.264 234 P C -1.105 176.194 177.300 -0.003 0.000 1.179 234 P CA -0.046 62.953 63.100 -0.170 0.000 0.763 234 P CB 0.201 31.600 31.700 -0.501 0.000 0.806 235 Q N 2.908 122.650 119.800 -0.096 0.000 2.432 235 Q HA 0.134 4.475 4.340 0.002 0.000 0.264 235 Q C -0.029 175.868 176.000 -0.170 0.000 1.035 235 Q CA -0.360 55.170 55.803 -0.455 0.000 0.908 235 Q CB 0.402 28.662 28.738 -0.796 0.000 1.280 235 Q HN 0.306 nan 8.270 nan 0.000 0.455 236 R N 0.338 120.724 120.500 -0.191 0.000 2.784 236 R HA 0.429 4.770 4.340 0.002 0.000 0.266 236 R C -0.619 175.633 176.300 -0.081 0.000 1.044 236 R CA 0.404 56.464 56.100 -0.067 0.000 1.151 236 R CB 0.317 30.570 30.300 -0.078 0.000 1.037 236 R HN 0.767 nan 8.270 nan 0.000 0.478 237 A N 2.176 124.983 122.820 -0.021 0.000 2.549 237 A HA 0.454 4.775 4.320 0.002 0.000 0.297 237 A C -2.167 175.413 177.584 -0.008 0.000 1.061 237 A CA -1.284 50.742 52.037 -0.018 0.000 0.690 237 A CB 1.813 20.827 19.000 0.024 0.000 1.287 237 A HN 0.488 nan 8.150 nan 0.000 0.402 238 P HA 0.054 nan 4.420 nan 0.000 0.224 238 P C 1.308 178.609 177.300 0.001 0.000 1.157 238 P CA 1.507 64.602 63.100 -0.008 0.000 0.799 238 P CB 0.155 31.850 31.700 -0.008 0.000 0.809 239 G N -0.097 108.708 108.800 0.008 0.000 2.848 239 G HA2 0.011 3.972 3.960 0.002 0.000 0.208 239 G HA3 0.011 3.972 3.960 0.002 0.000 0.208 239 G C 0.559 175.465 174.900 0.009 0.000 1.152 239 G CA -0.054 45.052 45.100 0.011 0.000 0.789 239 G HN 0.449 nan 8.290 nan 0.000 0.531 240 R N -2.465 118.040 120.500 0.008 0.000 2.716 240 R HA 0.580 4.921 4.340 0.002 0.000 0.271 240 R C 0.014 176.313 176.300 -0.002 0.000 1.028 240 R CA -0.447 55.654 56.100 0.002 0.000 0.883 240 R CB 0.133 30.435 30.300 0.003 0.000 1.250 240 R HN 0.011 nan 8.270 nan 0.000 0.465 241 G N 0.304 109.095 108.800 -0.015 0.000 2.569 241 G HA2 0.241 4.202 3.960 0.002 0.000 0.249 241 G HA3 0.241 4.202 3.960 0.002 0.000 0.249 241 G C -0.797 174.088 174.900 -0.025 0.000 1.216 241 G CA -0.588 44.504 45.100 -0.014 0.000 0.845 241 G HN 0.624 nan 8.290 nan 0.000 0.568 242 D N -0.199 120.209 120.400 0.013 0.000 2.313 242 D HA 0.153 4.794 4.640 0.002 0.000 0.247 242 D C -0.289 176.034 176.300 0.038 0.000 1.094 242 D CA 0.192 54.231 54.000 0.066 0.000 0.925 242 D CB 1.229 42.085 40.800 0.093 0.000 1.188 242 D HN 0.111 nan 8.370 nan 0.000 0.430 243 F N 1.701 121.689 119.950 0.062 0.000 2.506 243 F HA 0.116 4.644 4.527 0.002 0.000 0.371 243 F C 1.289 177.130 175.800 0.068 0.000 1.078 243 F CA 0.232 58.264 58.000 0.053 0.000 1.195 243 F CB 0.401 39.435 39.000 0.057 0.000 1.099 243 F HN -0.125 nan 8.300 nan 0.000 0.548 244 R N 3.903 124.541 120.500 0.231 0.000 2.795 244 R HA 0.581 4.922 4.340 0.002 0.000 0.275 244 R C -1.045 175.388 176.300 0.222 0.000 0.981 244 R CA -1.099 55.139 56.100 0.230 0.000 0.917 244 R CB 2.345 32.799 30.300 0.257 0.000 1.202 244 R HN 0.548 nan 8.270 nan 0.000 0.469 245 I N 1.073 121.753 120.570 0.182 0.000 2.336 245 I HA 0.158 4.329 4.170 0.002 0.000 0.292 245 I C 0.544 176.865 176.117 0.340 0.000 0.991 245 I CA -0.370 61.041 61.300 0.184 0.000 1.227 245 I CB 1.108 39.145 38.000 0.062 0.000 1.366 245 I HN 0.517 nan 8.210 nan 0.000 0.466 246 W N 3.148 124.475 121.300 0.044 0.000 2.418 246 W HA -0.018 4.643 4.660 0.002 0.000 0.292 246 W C 0.970 177.550 176.519 0.103 0.000 1.213 246 W CA 0.028 57.446 57.345 0.120 0.000 1.283 246 W CB -0.815 28.672 29.460 0.045 0.000 1.119 246 W HN 0.395 nan 8.180 nan 0.000 0.542 247 N N 0.246 119.081 118.700 0.224 0.000 2.407 247 N HA -0.034 4.707 4.740 0.002 0.000 0.250 247 N C 1.367 176.934 175.510 0.095 0.000 1.236 247 N CA 0.901 54.015 53.050 0.107 0.000 0.879 247 N CB 0.882 39.381 38.487 0.020 0.000 1.088 247 N HN -0.095 nan 8.380 nan 0.000 0.450 248 S N 1.416 117.168 115.700 0.087 0.000 2.387 248 S HA -0.092 4.379 4.470 0.002 0.000 0.226 248 S C 0.450 175.056 174.600 0.010 0.000 1.026 248 S CA 0.832 59.075 58.200 0.072 0.000 0.972 248 S CB 0.060 63.321 63.200 0.103 0.000 0.814 248 S HN 0.637 nan 8.310 nan 0.000 0.477 249 Q N -0.674 119.119 119.800 -0.012 0.000 2.433 249 Q HA 0.569 4.910 4.340 0.002 0.000 0.279 249 Q C 0.495 176.429 176.000 -0.109 0.000 1.105 249 Q CA -0.527 55.233 55.803 -0.072 0.000 0.815 249 Q CB 1.918 30.632 28.738 -0.040 0.000 1.403 249 Q HN 0.140 nan 8.270 nan 0.000 0.435 250 L N 0.078 121.218 121.223 -0.138 0.000 2.093 250 L HA 0.016 4.357 4.340 0.002 0.000 0.208 250 L C 0.313 177.054 176.870 -0.215 0.000 1.085 250 L CA 0.698 55.458 54.840 -0.132 0.000 0.755 250 L CB 0.012 42.012 42.059 -0.098 0.000 0.904 250 L HN 0.274 nan 8.230 nan 0.000 0.435 251 V N 0.871 120.565 119.914 -0.367 0.000 2.417 251 V HA 0.484 4.605 4.120 0.002 0.000 0.291 251 V C -0.249 175.360 176.094 -0.808 0.000 1.024 251 V CA -0.670 61.223 62.300 -0.678 0.000 0.861 251 V CB 1.528 32.731 31.823 -1.033 0.000 0.985 251 V HN 0.192 nan 8.190 nan 0.000 0.436 252 R N 3.022 123.171 120.500 -0.586 0.000 2.584 252 R HA 0.437 4.778 4.340 0.002 0.000 0.276 252 R C -1.805 174.310 176.300 -0.308 0.000 1.046 252 R CA -0.761 55.131 56.100 -0.347 0.000 0.906 252 R CB 2.187 32.402 30.300 -0.143 0.000 1.215 252 R HN 0.605 nan 8.270 nan 0.000 0.449 253 Y N 0.799 121.118 120.300 0.032 0.000 2.319 253 Y HA 0.342 4.893 4.550 0.002 0.000 0.328 253 Y C 1.149 177.005 175.900 -0.074 0.000 1.133 253 Y CA -0.461 57.656 58.100 0.029 0.000 1.265 253 Y CB 0.734 39.283 38.460 0.149 0.000 1.218 253 Y HN 0.658 nan 8.280 nan 0.000 0.508 254 A N 2.106 124.927 122.820 0.002 0.000 2.483 254 A HA 0.509 4.830 4.320 0.002 0.000 0.238 254 A C 0.707 178.034 177.584 -0.428 0.000 1.070 254 A CA 0.298 52.165 52.037 -0.283 0.000 0.770 254 A CB -0.241 18.491 19.000 -0.446 0.000 1.008 254 A HN 0.959 nan 8.150 nan 0.000 0.497 255 G N 0.800 109.355 108.800 -0.409 0.000 2.605 255 G HA2 0.541 4.502 3.960 0.002 0.000 0.304 255 G HA3 0.541 4.502 3.960 0.002 0.000 0.304 255 G C -1.132 173.619 174.900 -0.248 0.000 1.333 255 G CA -0.258 44.654 45.100 -0.315 0.000 0.973 255 G HN 0.488 nan 8.290 nan 0.000 0.507 256 Y N 1.333 121.649 120.300 0.026 0.000 2.326 256 Y HA 0.494 5.045 4.550 0.002 0.000 0.337 256 Y C 0.999 176.907 175.900 0.014 0.000 1.023 256 Y CA -0.945 57.177 58.100 0.037 0.000 1.143 256 Y CB 1.381 39.866 38.460 0.041 0.000 1.183 256 Y HN 0.430 nan 8.280 nan 0.000 0.485 257 R N 2.268 122.872 120.500 0.173 0.000 2.531 257 R HA 0.412 4.753 4.340 0.002 0.000 0.273 257 R C -0.790 175.559 176.300 0.081 0.000 1.070 257 R CA -0.370 55.787 56.100 0.095 0.000 1.112 257 R CB 0.711 31.053 30.300 0.069 0.000 1.049 257 R HN 0.754 nan 8.270 nan 0.000 0.508 258 Q N 1.316 121.147 119.800 0.052 0.000 2.416 258 Q HA 0.085 4.426 4.340 0.002 0.000 0.281 258 Q C 0.137 176.150 176.000 0.022 0.000 1.067 258 Q CA -0.818 55.006 55.803 0.034 0.000 0.809 258 Q CB 2.324 31.082 28.738 0.033 0.000 1.418 258 Q HN 0.546 nan 8.270 nan 0.000 0.411 259 Q N 0.529 120.337 119.800 0.013 0.000 2.197 259 Q HA -0.235 4.106 4.340 0.002 0.000 0.211 259 Q C 0.531 176.537 176.000 0.010 0.000 0.993 259 Q CA 2.022 57.830 55.803 0.009 0.000 0.883 259 Q CB -0.186 28.554 28.738 0.003 0.000 0.916 259 Q HN 0.556 nan 8.270 nan 0.000 0.418 260 D N -0.248 120.158 120.400 0.011 0.000 2.403 260 D HA -0.016 4.625 4.640 0.002 0.000 0.227 260 D C 0.973 177.280 176.300 0.013 0.000 0.995 260 D CA 1.069 55.075 54.000 0.010 0.000 0.928 260 D CB -0.323 40.483 40.800 0.010 0.000 0.887 260 D HN 0.529 nan 8.370 nan 0.000 0.529 261 G N 0.900 109.709 108.800 0.015 0.000 2.168 261 G HA2 -0.299 3.662 3.960 0.002 0.000 0.257 261 G HA3 -0.299 3.662 3.960 0.002 0.000 0.257 261 G C 0.447 175.359 174.900 0.019 0.000 0.997 261 G CA 0.676 45.786 45.100 0.017 0.000 0.708 261 G HN 0.502 nan 8.290 nan 0.000 0.520 262 S N -1.555 114.157 115.700 0.020 0.000 2.693 262 S HA 0.718 5.189 4.470 0.002 0.000 0.276 262 S C 0.106 174.720 174.600 0.022 0.000 1.192 262 S CA 0.057 58.268 58.200 0.019 0.000 0.994 262 S CB 1.695 64.906 63.200 0.019 0.000 1.012 262 S HN 0.917 nan 8.310 nan 0.000 0.550 263 V N 3.671 123.592 119.914 0.012 0.000 2.439 263 V HA 0.374 4.495 4.120 0.002 0.000 0.277 263 V C -0.271 175.815 176.094 -0.013 0.000 1.008 263 V CA -0.820 61.481 62.300 0.003 0.000 0.846 263 V CB 1.055 32.861 31.823 -0.028 0.000 1.031 263 V HN 0.887 nan 8.190 nan 0.000 0.441 264 R N 3.988 124.511 120.500 0.038 0.000 2.442 264 R HA 0.648 4.989 4.340 0.002 0.000 0.291 264 R C 0.662 176.959 176.300 -0.004 0.000 1.069 264 R CA 1.478 57.607 56.100 0.049 0.000 1.022 264 R CB 0.499 30.872 30.300 0.122 0.000 0.976 264 R HN 1.319 nan 8.270 nan 0.000 0.443 265 G N 2.777 111.505 108.800 -0.120 0.000 2.587 265 G HA2 -0.222 3.739 3.960 0.002 0.000 0.212 265 G HA3 -0.222 3.739 3.960 0.002 0.000 0.212 265 G C -1.391 173.186 174.900 -0.538 0.000 1.327 265 G CA -0.120 44.816 45.100 -0.273 0.000 0.898 265 G HN 0.771 nan 8.290 nan 0.000 0.551 266 D N 1.056 121.176 120.400 -0.466 0.000 2.347 266 D HA 0.518 5.159 4.640 0.002 0.000 0.235 266 D C -0.946 175.203 176.300 -0.253 0.000 1.149 266 D CA -1.951 51.738 54.000 -0.518 0.000 0.850 266 D CB 1.386 42.137 40.800 -0.082 0.000 1.061 266 D HN -0.009 nan 8.370 nan 0.000 0.487 267 P HA -0.086 nan 4.420 nan 0.000 0.219 267 P C 0.831 178.122 177.300 -0.014 0.000 1.146 267 P CA 0.936 63.980 63.100 -0.093 0.000 0.808 267 P CB 0.280 31.941 31.700 -0.065 0.000 0.779 268 A N -0.689 122.138 122.820 0.012 0.000 2.066 268 A HA -0.087 4.234 4.320 0.002 0.000 0.218 268 A C 1.567 179.190 177.584 0.066 0.000 1.157 268 A CA 1.208 53.290 52.037 0.076 0.000 0.670 268 A CB -0.771 18.301 19.000 0.119 0.000 0.804 268 A HN 0.139 nan 8.150 nan 0.000 0.453 269 N N -0.252 118.464 118.700 0.027 0.000 2.321 269 N HA 0.172 4.913 4.740 0.002 0.000 0.242 269 N C 0.958 176.454 175.510 -0.023 0.000 1.141 269 N CA 0.096 53.152 53.050 0.010 0.000 0.864 269 N CB 0.856 39.341 38.487 -0.003 0.000 1.100 269 N HN 0.197 nan 8.380 nan 0.000 0.510 270 V N 0.735 120.646 119.914 -0.006 0.000 2.283 270 V HA -0.159 3.962 4.120 0.002 0.000 0.243 270 V C 2.380 178.483 176.094 0.015 0.000 1.039 270 V CA 1.520 63.819 62.300 -0.001 0.000 1.016 270 V CB -0.172 31.659 31.823 0.014 0.000 0.650 270 V HN 0.347 nan 8.190 nan 0.000 0.449 271 E N -0.409 119.810 120.200 0.032 0.000 2.058 271 E HA -0.275 4.076 4.350 0.002 0.000 0.194 271 E C 2.162 178.732 176.600 -0.050 0.000 0.997 271 E CA 1.854 58.268 56.400 0.024 0.000 0.801 271 E CB -0.165 29.593 29.700 0.096 0.000 0.746 271 E HN 0.475 nan 8.360 nan 0.000 0.450 272 I N 0.843 121.386 120.570 -0.046 0.000 2.286 272 I HA -0.218 3.953 4.170 0.002 0.000 0.248 272 I C 2.058 178.129 176.117 -0.077 0.000 1.115 272 I CA 1.553 62.795 61.300 -0.097 0.000 1.392 272 I CB -0.410 37.566 38.000 -0.041 0.000 1.065 272 I HN 0.040 nan 8.210 nan 0.000 0.418 273 T N 0.105 114.633 114.554 -0.043 0.000 2.708 273 T HA -0.192 4.159 4.350 0.002 0.000 0.266 273 T C 1.765 176.527 174.700 0.104 0.000 1.037 273 T CA 1.796 63.904 62.100 0.013 0.000 1.146 273 T CB -0.325 68.555 68.868 0.021 0.000 0.865 273 T HN 0.436 nan 8.240 nan 0.000 0.435 274 E N 0.658 120.900 120.200 0.071 0.000 2.118 274 E HA -0.071 4.280 4.350 0.002 0.000 0.195 274 E C 2.136 178.761 176.600 0.043 0.000 0.992 274 E CA 0.766 57.209 56.400 0.072 0.000 0.804 274 E CB -0.328 29.395 29.700 0.040 0.000 0.741 274 E HN 0.413 nan 8.360 nan 0.000 0.458 275 L N 0.127 121.342 121.223 -0.014 0.000 1.976 275 L HA -0.272 4.069 4.340 0.002 0.000 0.209 275 L C 2.611 179.552 176.870 0.118 0.000 1.071 275 L CA 1.122 55.971 54.840 0.015 0.000 0.746 275 L CB -0.591 41.415 42.059 -0.089 0.000 0.890 275 L HN 0.339 nan 8.230 nan 0.000 0.432 276 C N 0.161 119.499 119.300 0.064 0.000 2.375 276 C HA -0.241 4.220 4.460 0.002 0.000 0.274 276 C C 2.695 177.826 174.990 0.234 0.000 1.190 276 C CA 0.817 59.888 59.018 0.088 0.000 1.775 276 C CB -0.974 26.724 27.740 -0.071 0.000 2.067 276 C HN 0.428 nan 8.230 nan 0.000 0.463 277 I N 0.383 121.115 120.570 0.270 0.000 2.099 277 I HA -0.316 3.855 4.170 0.002 0.000 0.239 277 I C 2.829 179.005 176.117 0.099 0.000 1.066 277 I CA 2.104 63.538 61.300 0.223 0.000 1.324 277 I CB -0.784 37.330 38.000 0.189 0.000 1.037 277 I HN 0.466 nan 8.210 nan 0.000 0.401 278 Q N 0.551 120.377 119.800 0.044 0.000 2.133 278 Q HA -0.304 4.037 4.340 0.002 0.000 0.208 278 Q C 1.777 177.696 176.000 -0.135 0.000 0.991 278 Q CA 2.145 57.910 55.803 -0.063 0.000 0.867 278 Q CB -0.227 28.447 28.738 -0.106 0.000 0.911 278 Q HN 0.626 nan 8.270 nan 0.000 0.417 279 H N -2.081 116.978 119.070 -0.017 0.000 2.547 279 H HA 0.157 4.714 4.556 0.002 0.000 0.266 279 H C 0.905 176.211 175.328 -0.038 0.000 0.988 279 H CA 0.702 56.716 56.048 -0.058 0.000 1.147 279 H CB 0.696 30.381 29.762 -0.129 0.000 1.365 279 H HN 0.572 nan 8.280 nan 0.000 0.589 280 G N -0.625 108.230 108.800 0.092 0.000 2.336 280 G HA2 -0.236 3.725 3.960 0.002 0.000 0.194 280 G HA3 -0.236 3.725 3.960 0.002 0.000 0.194 280 G C -0.068 174.894 174.900 0.104 0.000 0.999 280 G CA -0.271 44.865 45.100 0.060 0.000 0.669 280 G HN 0.324 nan 8.290 nan 0.000 0.482 281 W N 3.437 124.717 121.300 -0.033 0.000 2.210 281 W HA 0.592 5.253 4.660 0.002 0.000 0.330 281 W C 0.349 176.860 176.519 -0.014 0.000 1.334 281 W CA 0.805 58.133 57.345 -0.027 0.000 1.227 281 W CB 0.631 30.084 29.460 -0.012 0.000 1.178 281 W HN 0.052 nan 8.180 nan 0.000 0.560 282 T N 9.222 123.439 114.554 -0.560 0.000 2.761 282 T HA 0.213 4.564 4.350 0.002 0.000 0.296 282 T C -2.215 171.529 174.700 -1.593 0.000 0.934 282 T CA -0.809 60.849 62.100 -0.737 0.000 1.091 282 T CB 0.576 69.178 68.868 -0.443 0.000 0.896 282 T HN 0.202 nan 8.240 nan 0.000 0.515 283 P HA 0.411 nan 4.420 nan 0.000 0.286 283 P C 0.309 177.216 177.300 -0.655 0.000 1.261 283 P CA -0.428 61.928 63.100 -1.239 0.000 0.821 283 P CB 0.896 32.259 31.700 -0.562 0.000 1.013 284 G N 1.376 109.971 108.800 -0.341 0.000 2.509 284 G HA2 0.334 4.295 3.960 0.002 0.000 0.269 284 G HA3 0.334 4.295 3.960 0.002 0.000 0.269 284 G C -0.124 174.568 174.900 -0.348 0.000 1.416 284 G CA -0.604 44.397 45.100 -0.166 0.000 1.052 284 G HN 0.700 nan 8.290 nan 0.000 0.542 285 N N -0.441 118.174 118.700 -0.142 0.000 2.622 285 N HA 0.205 4.946 4.740 0.002 0.000 0.293 285 N C 0.079 175.644 175.510 0.091 0.000 1.788 285 N CA -0.226 52.737 53.050 -0.146 0.000 0.860 285 N CB 0.682 39.038 38.487 -0.219 0.000 1.388 285 N HN 0.665 nan 8.380 nan 0.000 0.496 286 G N 0.170 109.107 108.800 0.228 0.000 2.521 286 G HA2 0.369 4.330 3.960 0.002 0.000 0.323 286 G HA3 0.369 4.330 3.960 0.002 0.000 0.323 286 G C 0.394 175.395 174.900 0.168 0.000 1.211 286 G CA -0.711 44.501 45.100 0.187 0.000 0.979 286 G HN 0.190 nan 8.290 nan 0.000 0.490 287 R N -1.274 119.259 120.500 0.055 0.000 2.297 287 R HA 0.178 4.519 4.340 0.002 0.000 0.197 287 R C -0.305 175.570 176.300 -0.708 0.000 0.943 287 R CA 0.517 56.483 56.100 -0.224 0.000 1.038 287 R CB 0.045 30.220 30.300 -0.209 0.000 0.957 287 R HN 0.368 nan 8.270 nan 0.000 0.484 288 F N -0.043 119.883 119.950 -0.040 0.000 2.505 288 F HA 0.202 4.730 4.527 0.002 0.000 0.383 288 F C -0.910 174.895 175.800 0.009 0.000 1.509 288 F CA -1.149 56.607 58.000 -0.406 0.000 1.101 288 F CB 0.699 39.255 39.000 -0.739 0.000 1.367 288 F HN -0.272 nan 8.300 nan 0.000 0.523 289 D N 1.762 122.338 120.400 0.294 0.000 2.365 289 D HA 0.205 4.846 4.640 0.002 0.000 0.237 289 D C 0.219 176.751 176.300 0.386 0.000 1.190 289 D CA 0.242 54.465 54.000 0.372 0.000 0.867 289 D CB 1.873 42.950 40.800 0.461 0.000 1.050 289 D HN -0.075 nan 8.370 nan 0.000 0.491 290 V N 4.081 124.208 119.914 0.356 0.000 2.540 290 V HA -0.050 4.071 4.120 0.002 0.000 0.297 290 V C 1.050 177.166 176.094 0.037 0.000 1.024 290 V CA -0.070 62.332 62.300 0.170 0.000 1.105 290 V CB 0.220 32.104 31.823 0.102 0.000 0.938 290 V HN 0.361 nan 8.190 nan 0.000 0.482 291 L N 8.482 129.625 121.223 -0.134 0.000 2.417 291 L HA 0.333 4.674 4.340 0.002 0.000 0.268 291 L C -1.527 175.116 176.870 -0.378 0.000 1.158 291 L CA -1.408 53.202 54.840 -0.384 0.000 0.819 291 L CB 1.048 42.892 42.059 -0.359 0.000 1.112 291 L HN 0.501 nan 8.230 nan 0.000 0.458 292 P HA 0.164 nan 4.420 nan 0.000 0.275 292 P C -1.073 176.071 177.300 -0.260 0.000 1.266 292 P CA -0.366 62.498 63.100 -0.392 0.000 0.793 292 P CB 0.793 32.144 31.700 -0.581 0.000 1.074 293 L N 0.270 121.418 121.223 -0.125 0.000 2.317 293 L HA 0.412 4.753 4.340 0.002 0.000 0.281 293 L C 0.205 177.038 176.870 -0.063 0.000 1.024 293 L CA -0.839 53.968 54.840 -0.055 0.000 0.810 293 L CB 1.059 43.147 42.059 0.050 0.000 1.240 293 L HN 0.195 nan 8.230 nan 0.000 0.427 294 L N 4.851 126.018 121.223 -0.094 0.000 2.283 294 L HA 0.456 4.797 4.340 0.002 0.000 0.281 294 L C -0.614 176.126 176.870 -0.217 0.000 1.033 294 L CA -0.037 54.661 54.840 -0.237 0.000 0.848 294 L CB 0.892 42.724 42.059 -0.379 0.000 1.226 294 L HN 0.420 nan 8.230 nan 0.000 0.429 295 L N 3.594 124.741 121.223 -0.127 0.000 2.322 295 L HA 0.543 4.884 4.340 0.002 0.000 0.279 295 L C -0.228 176.557 176.870 -0.142 0.000 1.036 295 L CA -0.415 54.375 54.840 -0.083 0.000 0.807 295 L CB 1.701 43.731 42.059 -0.047 0.000 1.226 295 L HN 0.533 nan 8.230 nan 0.000 0.433 296 Q N 2.186 121.942 119.800 -0.073 0.000 2.320 296 Q HA 0.636 4.977 4.340 0.002 0.000 0.268 296 Q C -1.124 174.838 176.000 -0.064 0.000 1.023 296 Q CA -0.551 55.215 55.803 -0.062 0.000 0.744 296 Q CB 2.068 30.849 28.738 0.070 0.000 1.246 296 Q HN 0.784 nan 8.270 nan 0.000 0.462 297 A N 4.836 127.569 122.820 -0.146 0.000 2.286 297 A HA 0.654 4.975 4.320 0.002 0.000 0.286 297 A C -2.403 174.926 177.584 -0.425 0.000 1.097 297 A CA -1.532 50.258 52.037 -0.412 0.000 0.821 297 A CB 0.095 18.957 19.000 -0.231 0.000 1.076 297 A HN 0.596 nan 8.150 nan 0.000 0.490 298 P HA 0.016 nan 4.420 nan 0.000 0.261 298 P C -0.381 176.814 177.300 -0.175 0.000 1.173 298 P CA 0.925 63.811 63.100 -0.357 0.000 0.760 298 P CB 0.179 31.664 31.700 -0.358 0.000 0.783 299 D N -0.584 119.765 120.400 -0.085 0.000 3.028 299 D HA -0.177 4.464 4.640 0.002 0.000 0.211 299 D C 0.114 176.398 176.300 -0.026 0.000 1.136 299 D CA 1.365 55.345 54.000 -0.033 0.000 0.987 299 D CB -0.603 40.180 40.800 -0.029 0.000 1.128 299 D HN 0.470 nan 8.370 nan 0.000 0.406 300 E N -0.011 120.158 120.200 -0.051 0.000 2.283 300 E HA 0.585 4.936 4.350 0.002 0.000 0.271 300 E C 0.463 177.044 176.600 -0.032 0.000 1.031 300 E CA -0.370 56.005 56.400 -0.043 0.000 0.868 300 E CB 1.088 30.750 29.700 -0.063 0.000 1.094 300 E HN 0.219 nan 8.360 nan 0.000 0.401 301 A N 3.598 126.400 122.820 -0.030 0.000 2.520 301 A HA 0.254 4.575 4.320 0.002 0.000 0.235 301 A C -2.041 175.437 177.584 -0.177 0.000 1.065 301 A CA -0.789 51.218 52.037 -0.049 0.000 0.764 301 A CB -0.618 18.374 19.000 -0.012 0.000 1.002 301 A HN 0.285 nan 8.150 nan 0.000 0.502 302 P HA 0.208 nan 4.420 nan 0.000 0.269 302 P C -0.431 176.569 177.300 -0.500 0.000 1.217 302 P CA 0.225 62.919 63.100 -0.677 0.000 0.783 302 P CB 0.463 31.271 31.700 -1.488 0.000 0.898 303 E N 0.376 120.347 120.200 -0.383 0.000 2.293 303 E HA 0.424 4.775 4.350 0.002 0.000 0.270 303 E C -1.230 175.158 176.600 -0.354 0.000 0.879 303 E CA -0.974 55.231 56.400 -0.325 0.000 0.756 303 E CB 1.550 31.128 29.700 -0.202 0.000 1.208 303 E HN 0.156 nan 8.360 nan 0.000 0.428 304 L N 3.168 124.099 121.223 -0.487 0.000 2.260 304 L HA 0.420 4.761 4.340 0.002 0.000 0.289 304 L C -1.450 175.013 176.870 -0.680 0.000 1.057 304 L CA 0.063 54.659 54.840 -0.407 0.000 0.811 304 L CB -0.198 41.705 42.059 -0.261 0.000 1.184 304 L HN 0.432 nan 8.230 nan 0.000 0.429 305 F N 3.808 123.537 119.950 -0.368 0.000 2.507 305 F HA 0.505 5.033 4.527 0.002 0.000 0.325 305 F C 0.113 175.657 175.800 -0.428 0.000 1.116 305 F CA -0.987 56.646 58.000 -0.613 0.000 0.930 305 F CB 1.758 40.059 39.000 -1.165 0.000 1.146 305 F HN 0.013 nan 8.300 nan 0.000 0.447 306 V N 4.507 124.325 119.914 -0.160 0.000 2.546 306 V HA 0.251 4.372 4.120 0.002 0.000 0.284 306 V C 0.181 176.390 176.094 0.192 0.000 1.050 306 V CA -0.752 61.560 62.300 0.020 0.000 0.981 306 V CB 1.532 33.404 31.823 0.081 0.000 0.990 306 V HN 0.533 nan 8.190 nan 0.000 0.474 307 L N 6.769 128.114 121.223 0.203 0.000 2.319 307 L HA 0.320 4.661 4.340 0.002 0.000 0.280 307 L C -2.140 174.837 176.870 0.178 0.000 1.099 307 L CA -1.605 53.382 54.840 0.244 0.000 0.828 307 L CB 0.990 43.131 42.059 0.137 0.000 1.150 307 L HN 0.457 nan 8.230 nan 0.000 0.442 308 P HA 0.091 nan 4.420 nan 0.000 0.265 308 P C -2.029 175.325 177.300 0.090 0.000 1.222 308 P CA -1.074 62.101 63.100 0.125 0.000 0.767 308 P CB 0.353 32.115 31.700 0.103 0.000 0.801 309 P HA -0.273 nan 4.420 nan 0.000 0.218 309 P C 1.482 178.818 177.300 0.060 0.000 1.152 309 P CA 1.547 64.694 63.100 0.079 0.000 0.857 309 P CB -0.143 31.604 31.700 0.078 0.000 0.787 310 E N 0.047 120.277 120.200 0.050 0.000 2.153 310 E HA -0.157 4.194 4.350 0.002 0.000 0.194 310 E C 1.966 178.583 176.600 0.030 0.000 0.988 310 E CA 1.132 57.553 56.400 0.035 0.000 0.811 310 E CB -1.306 28.411 29.700 0.028 0.000 0.746 310 E HN 0.287 nan 8.360 nan 0.000 0.466 311 L N 1.138 122.379 121.223 0.031 0.000 2.083 311 L HA -0.027 4.314 4.340 0.002 0.000 0.209 311 L C 1.113 177.999 176.870 0.028 0.000 1.083 311 L CA 0.593 55.446 54.840 0.021 0.000 0.752 311 L CB -0.232 41.835 42.059 0.012 0.000 0.899 311 L HN -0.054 nan 8.230 nan 0.000 0.433 312 V N 2.091 122.024 119.914 0.033 0.000 2.427 312 V HA 0.052 4.173 4.120 0.002 0.000 0.268 312 V C 0.110 176.233 176.094 0.049 0.000 1.046 312 V CA -0.305 62.015 62.300 0.033 0.000 0.970 312 V CB 1.155 32.990 31.823 0.020 0.000 1.001 312 V HN 0.057 nan 8.190 nan 0.000 0.476 313 L N 6.691 127.950 121.223 0.061 0.000 2.265 313 L HA 0.475 4.816 4.340 0.002 0.000 0.288 313 L C 0.196 177.111 176.870 0.076 0.000 1.058 313 L CA 0.635 55.505 54.840 0.051 0.000 0.809 313 L CB 0.689 42.773 42.059 0.041 0.000 1.179 313 L HN 0.686 nan 8.230 nan 0.000 0.429 314 E N 3.129 123.354 120.200 0.042 0.000 2.264 314 E HA 0.657 5.008 4.350 0.002 0.000 0.260 314 E C -1.424 175.129 176.600 -0.078 0.000 0.961 314 E CA -1.047 55.378 56.400 0.042 0.000 0.834 314 E CB 2.462 32.208 29.700 0.078 0.000 1.230 314 E HN 0.328 nan 8.360 nan 0.000 0.412 315 V N 2.887 122.729 119.914 -0.121 0.000 2.488 315 V HA 0.270 4.391 4.120 0.002 0.000 0.293 315 V C -2.401 173.629 176.094 -0.106 0.000 1.027 315 V CA -1.718 60.442 62.300 -0.234 0.000 0.862 315 V CB 1.540 32.954 31.823 -0.682 0.000 1.008 315 V HN 0.537 nan 8.190 nan 0.000 0.428 316 P HA 0.270 nan 4.420 nan 0.000 0.275 316 P C -0.809 176.505 177.300 0.022 0.000 1.228 316 P CA -0.170 62.904 63.100 -0.043 0.000 0.786 316 P CB 1.110 32.792 31.700 -0.029 0.000 0.927 317 L N 2.790 124.065 121.223 0.088 0.000 2.260 317 L HA 0.344 4.685 4.340 0.002 0.000 0.289 317 L C 1.233 178.262 176.870 0.265 0.000 1.057 317 L CA -0.324 54.633 54.840 0.196 0.000 0.811 317 L CB 0.334 42.571 42.059 0.296 0.000 1.184 317 L HN 0.493 nan 8.230 nan 0.000 0.429 318 E N 2.280 122.598 120.200 0.196 0.000 2.396 318 E HA 0.507 4.858 4.350 0.002 0.000 0.251 318 E C -0.967 175.652 176.600 0.032 0.000 0.949 318 E CA -0.922 55.596 56.400 0.197 0.000 0.834 318 E CB 2.092 31.890 29.700 0.164 0.000 1.309 318 E HN 0.441 nan 8.360 nan 0.000 0.405 319 H N 0.293 119.233 119.070 -0.216 0.000 2.759 319 H HA 0.191 4.748 4.556 0.002 0.000 0.354 319 H C -2.058 172.946 175.328 -0.540 0.000 1.074 319 H CA -2.142 53.607 56.048 -0.498 0.000 1.226 319 H CB 2.135 31.491 29.762 -0.678 0.000 1.648 319 H HN 0.375 nan 8.280 nan 0.000 0.529 320 P HA -0.179 nan 4.420 nan 0.000 0.213 320 P C 1.268 178.388 177.300 -0.300 0.000 1.170 320 P CA 2.390 65.023 63.100 -0.777 0.000 0.902 320 P CB 0.009 31.261 31.700 -0.746 0.000 0.789 321 T N -2.164 112.311 114.554 -0.132 0.000 2.937 321 T HA 0.071 4.422 4.350 0.002 0.000 0.260 321 T C 1.072 175.737 174.700 -0.058 0.000 1.051 321 T CA 0.316 62.397 62.100 -0.032 0.000 1.141 321 T CB -0.983 67.892 68.868 0.012 0.000 0.879 321 T HN -0.023 nan 8.240 nan 0.000 0.459 322 L N 2.887 124.056 121.223 -0.090 0.000 2.255 322 L HA 0.506 4.847 4.340 0.002 0.000 0.289 322 L C 1.428 177.991 176.870 -0.511 0.000 1.046 322 L CA -0.806 53.728 54.840 -0.511 0.000 0.816 322 L CB 1.123 42.518 42.059 -1.108 0.000 1.197 322 L HN 0.167 nan 8.230 nan 0.000 0.427 323 E N 3.984 123.983 120.200 -0.335 0.000 2.208 323 E HA -0.184 4.167 4.350 0.002 0.000 0.193 323 E C 1.557 178.119 176.600 -0.063 0.000 0.988 323 E CA 0.986 57.305 56.400 -0.135 0.000 0.828 323 E CB -0.077 29.612 29.700 -0.017 0.000 0.763 323 E HN 0.761 nan 8.360 nan 0.000 0.478 324 W N -0.433 120.916 121.300 0.081 0.000 2.699 324 W HA 0.082 4.743 4.660 0.002 0.000 0.249 324 W C 1.034 177.594 176.519 0.070 0.000 1.280 324 W CA -0.253 57.125 57.345 0.055 0.000 1.345 324 W CB -0.820 28.651 29.460 0.019 0.000 1.128 324 W HN -0.009 nan 8.180 nan 0.000 0.642 325 F N 2.937 122.754 119.950 -0.221 0.000 2.134 325 F HA -0.057 4.471 4.527 0.002 0.000 0.299 325 F C 2.682 178.520 175.800 0.063 0.000 1.097 325 F CA 2.834 60.783 58.000 -0.085 0.000 1.264 325 F CB -0.609 38.189 39.000 -0.337 0.000 1.001 325 F HN -0.096 nan 8.300 nan 0.000 0.479 326 A N -0.004 122.967 122.820 0.251 0.000 2.019 326 A HA -0.027 4.294 4.320 0.002 0.000 0.219 326 A C 2.258 179.895 177.584 0.088 0.000 1.164 326 A CA 1.368 53.510 52.037 0.176 0.000 0.644 326 A CB -1.399 17.684 19.000 0.138 0.000 0.805 326 A HN 0.419 nan 8.150 nan 0.000 0.449 327 A N -0.439 122.440 122.820 0.098 0.000 2.172 327 A HA 0.126 4.447 4.320 0.002 0.000 0.216 327 A C 1.803 179.411 177.584 0.041 0.000 1.154 327 A CA 0.893 52.977 52.037 0.078 0.000 0.701 327 A CB -0.562 18.504 19.000 0.109 0.000 0.789 327 A HN 0.479 nan 8.150 nan 0.000 0.465 328 L N -0.875 120.342 121.223 -0.009 0.000 2.551 328 L HA 0.039 4.380 4.340 0.002 0.000 0.228 328 L C 1.840 178.696 176.870 -0.023 0.000 1.153 328 L CA 0.510 55.310 54.840 -0.066 0.000 0.851 328 L CB -0.540 41.367 42.059 -0.253 0.000 0.959 328 L HN 0.540 nan 8.230 nan 0.000 0.451 329 G N 0.306 109.106 108.800 -0.001 0.000 2.269 329 G HA2 -0.291 3.670 3.960 0.002 0.000 0.277 329 G HA3 -0.291 3.670 3.960 0.002 0.000 0.277 329 G C 0.225 175.100 174.900 -0.043 0.000 1.008 329 G CA -0.040 45.065 45.100 0.008 0.000 0.774 329 G HN 0.121 nan 8.290 nan 0.000 0.511 330 L N 0.058 121.242 121.223 -0.065 0.000 2.461 330 L HA 0.625 4.966 4.340 0.002 0.000 0.272 330 L C 1.086 177.783 176.870 -0.289 0.000 1.197 330 L CA 0.294 55.043 54.840 -0.151 0.000 0.836 330 L CB 0.679 42.724 42.059 -0.022 0.000 1.105 330 L HN 0.703 nan 8.230 nan 0.000 0.477 331 R N 2.182 122.288 120.500 -0.657 0.000 2.690 331 R HA 0.522 4.863 4.340 0.002 0.000 0.269 331 R C -1.956 174.191 176.300 -0.255 0.000 1.037 331 R CA -0.939 54.892 56.100 -0.449 0.000 0.877 331 R CB 1.466 31.467 30.300 -0.498 0.000 1.255 331 R HN 0.585 nan 8.270 nan 0.000 0.467 332 W N 2.448 123.674 121.300 -0.125 0.000 3.213 332 W HA 0.359 5.020 4.660 0.002 0.000 0.318 332 W C -1.388 175.211 176.519 0.133 0.000 1.248 332 W CA -0.936 56.438 57.345 0.048 0.000 1.187 332 W CB 2.065 31.482 29.460 -0.072 0.000 1.403 332 W HN 0.700 nan 8.180 nan 0.000 0.556 333 Y N 0.968 121.231 120.300 -0.062 0.000 2.354 333 Y HA 0.624 5.175 4.550 0.002 0.000 0.322 333 Y C 0.744 176.880 175.900 0.394 0.000 1.253 333 Y CA -0.293 57.841 58.100 0.057 0.000 1.272 333 Y CB 0.325 38.680 38.460 -0.176 0.000 1.255 333 Y HN 0.351 nan 8.280 nan 0.000 0.500 334 A N 1.882 125.007 122.820 0.508 0.000 2.016 334 A HA 0.106 4.427 4.320 0.002 0.000 0.217 334 A C 0.331 178.291 177.584 0.626 0.000 1.162 334 A CA 0.506 52.853 52.037 0.516 0.000 0.662 334 A CB -0.275 18.870 19.000 0.242 0.000 0.812 334 A HN 0.656 nan 8.150 nan 0.000 0.450 335 L N 1.504 123.073 121.223 0.577 0.000 2.318 335 L HA 0.468 4.809 4.340 0.002 0.000 0.277 335 L C -2.730 174.315 176.870 0.291 0.000 1.008 335 L CA -2.327 52.720 54.840 0.345 0.000 0.846 335 L CB 1.873 44.055 42.059 0.206 0.000 1.220 335 L HN -0.093 nan 8.230 nan 0.000 0.423 336 P HA 0.374 nan 4.420 nan 0.000 0.288 336 P C -1.374 175.841 177.300 -0.141 0.000 1.363 336 P CA -0.238 62.738 63.100 -0.206 0.000 0.837 336 P CB 1.224 32.442 31.700 -0.803 0.000 0.981 337 A N 4.313 127.065 122.820 -0.114 0.000 2.410 337 A HA 0.475 4.796 4.320 0.002 0.000 0.289 337 A C -0.426 176.957 177.584 -0.334 0.000 1.200 337 A CA -0.664 51.254 52.037 -0.199 0.000 0.751 337 A CB 1.015 19.973 19.000 -0.071 0.000 1.161 337 A HN 0.284 nan 8.150 nan 0.000 0.459 338 V N 2.850 122.355 119.914 -0.681 0.000 2.530 338 V HA 0.378 4.499 4.120 0.002 0.000 0.282 338 V C 1.111 176.839 176.094 -0.610 0.000 1.048 338 V CA 0.882 62.751 62.300 -0.718 0.000 0.997 338 V CB 1.263 32.438 31.823 -1.080 0.000 0.987 338 V HN 1.125 nan 8.190 nan 0.000 0.477 339 S N 1.496 117.039 115.700 -0.260 0.000 2.787 339 S HA 0.016 4.487 4.470 0.002 0.000 0.255 339 S C 0.946 175.554 174.600 0.013 0.000 1.051 339 S CA 0.083 58.220 58.200 -0.106 0.000 1.124 339 S CB -0.279 62.877 63.200 -0.072 0.000 1.104 339 S HN 0.877 nan 8.310 nan 0.000 0.623 340 N N 0.542 119.259 118.700 0.027 0.000 2.280 340 N HA 0.218 4.959 4.740 0.002 0.000 0.192 340 N C 0.342 175.930 175.510 0.130 0.000 1.109 340 N CA -0.302 52.801 53.050 0.089 0.000 0.855 340 N CB 0.096 38.642 38.487 0.098 0.000 0.974 340 N HN 0.317 nan 8.380 nan 0.000 0.482 341 M N 1.452 121.149 119.600 0.162 0.000 2.471 341 M HA 0.356 4.837 4.480 0.002 0.000 0.309 341 M C -0.561 175.894 176.300 0.258 0.000 1.186 341 M CA -0.854 54.577 55.300 0.220 0.000 1.008 341 M CB 2.446 35.204 32.600 0.263 0.000 1.551 341 M HN 0.094 nan 8.290 nan 0.000 0.477 342 L N 2.533 123.883 121.223 0.212 0.000 2.325 342 L HA 0.597 4.938 4.340 0.002 0.000 0.278 342 L C -1.496 175.470 176.870 0.160 0.000 1.023 342 L CA -0.981 53.969 54.840 0.183 0.000 0.811 342 L CB 1.349 43.472 42.059 0.105 0.000 1.249 342 L HN 0.628 nan 8.230 nan 0.000 0.431 343 L N 4.853 126.156 121.223 0.134 0.000 2.262 343 L HA 0.424 4.765 4.340 0.002 0.000 0.288 343 L C -0.291 176.574 176.870 -0.008 0.000 1.035 343 L CA 0.184 54.971 54.840 -0.088 0.000 0.820 343 L CB 1.041 42.991 42.059 -0.181 0.000 1.204 343 L HN 0.689 nan 8.230 nan 0.000 0.424 344 E N 6.504 126.625 120.200 -0.131 0.000 2.227 344 E HA 0.394 4.745 4.350 0.002 0.000 0.282 344 E C -1.437 175.075 176.600 -0.146 0.000 1.015 344 E CA -0.341 56.007 56.400 -0.085 0.000 0.823 344 E CB 1.015 30.661 29.700 -0.089 0.000 1.081 344 E HN 0.739 nan 8.360 nan 0.000 0.396 345 I N 2.261 122.760 120.570 -0.118 0.000 2.607 345 I HA 0.230 4.401 4.170 0.002 0.000 0.290 345 I C 0.752 176.630 176.117 -0.397 0.000 1.129 345 I CA -0.715 60.383 61.300 -0.337 0.000 1.042 345 I CB 2.109 39.878 38.000 -0.385 0.000 1.242 345 I HN 0.802 nan 8.210 nan 0.000 0.421 346 G N 4.019 112.485 108.800 -0.556 0.000 2.361 346 G HA2 -0.184 3.777 3.960 0.002 0.000 0.294 346 G HA3 -0.184 3.777 3.960 0.002 0.000 0.294 346 G C 1.057 175.980 174.900 0.040 0.000 1.004 346 G CA 0.950 45.946 45.100 -0.173 0.000 0.870 346 G HN 1.655 nan 8.290 nan 0.000 0.510 347 G N -2.275 106.511 108.800 -0.023 0.000 2.166 347 G HA2 -0.240 3.721 3.960 0.002 0.000 0.260 347 G HA3 -0.240 3.721 3.960 0.002 0.000 0.260 347 G C 0.386 175.253 174.900 -0.056 0.000 0.986 347 G CA 0.810 45.905 45.100 -0.007 0.000 0.683 347 G HN 1.339 nan 8.290 nan 0.000 0.527 348 L N -0.083 121.062 121.223 -0.131 0.000 2.343 348 L HA 0.633 4.974 4.340 0.002 0.000 0.275 348 L C 0.430 177.104 176.870 -0.326 0.000 1.056 348 L CA -0.756 53.907 54.840 -0.294 0.000 0.804 348 L CB 1.295 43.064 42.059 -0.483 0.000 1.203 348 L HN 0.127 nan 8.230 nan 0.000 0.440 349 E N 1.981 121.932 120.200 -0.415 0.000 2.151 349 E HA 0.375 4.726 4.350 0.002 0.000 0.275 349 E C -1.464 174.876 176.600 -0.432 0.000 0.936 349 E CA -0.383 55.848 56.400 -0.281 0.000 0.777 349 E CB 1.510 31.120 29.700 -0.151 0.000 1.108 349 E HN 0.270 nan 8.360 nan 0.000 0.401 350 F N 2.126 122.039 119.950 -0.062 0.000 2.308 350 F HA 0.088 4.616 4.527 0.002 0.000 0.370 350 F C 1.504 177.331 175.800 0.044 0.000 1.100 350 F CA -0.355 57.631 58.000 -0.023 0.000 1.108 350 F CB 1.193 40.157 39.000 -0.060 0.000 1.293 350 F HN 0.462 nan 8.300 nan 0.000 0.478 351 S N 1.866 117.671 115.700 0.174 0.000 2.414 351 S HA 0.185 4.656 4.470 0.002 0.000 0.227 351 S C 0.902 175.633 174.600 0.218 0.000 1.022 351 S CA 0.369 58.671 58.200 0.169 0.000 0.958 351 S CB 0.055 63.336 63.200 0.135 0.000 0.797 351 S HN 0.469 nan 8.310 nan 0.000 0.493 352 A N 0.634 123.619 122.820 0.274 0.000 2.273 352 A HA 0.842 5.163 4.320 0.002 0.000 0.315 352 A C -0.087 177.741 177.584 0.407 0.000 1.256 352 A CA -0.252 51.964 52.037 0.298 0.000 0.851 352 A CB 0.899 20.027 19.000 0.215 0.000 1.172 352 A HN 1.097 nan 8.150 nan 0.000 0.508 353 A N 4.523 127.548 122.820 0.342 0.000 3.399 353 A HA 0.602 4.923 4.320 0.002 0.000 0.262 353 A C -2.975 174.793 177.584 0.306 0.000 1.145 353 A CA -0.878 51.330 52.037 0.285 0.000 0.916 353 A CB 0.309 19.457 19.000 0.245 0.000 1.360 353 A HN 0.547 nan 8.150 nan 0.000 0.628 354 P HA 0.563 nan 4.420 nan 0.000 0.272 354 P C -0.684 176.646 177.300 0.049 0.000 1.230 354 P CA 0.247 63.336 63.100 -0.018 0.000 0.788 354 P CB 0.383 32.001 31.700 -0.137 0.000 0.949 355 F N -2.142 117.763 119.950 -0.075 0.000 2.654 355 F HA 0.696 5.224 4.527 0.002 0.000 0.308 355 F C -1.000 174.752 175.800 -0.080 0.000 1.108 355 F CA -1.038 56.932 58.000 -0.051 0.000 0.957 355 F CB 1.318 40.213 39.000 -0.176 0.000 1.309 355 F HN 0.449 nan 8.300 nan 0.000 0.446 356 S N 0.569 116.337 115.700 0.112 0.000 2.556 356 S HA 0.960 5.431 4.470 0.002 0.000 0.271 356 S C -0.867 173.689 174.600 -0.074 0.000 1.135 356 S CA -0.050 58.150 58.200 0.000 0.000 0.858 356 S CB 1.625 64.914 63.200 0.148 0.000 1.114 356 S HN 1.680 nan 8.310 nan 0.000 0.468 357 G N 0.238 108.959 108.800 -0.133 0.000 3.418 357 G HA2 0.701 4.662 3.960 0.002 0.000 0.179 357 G HA3 0.701 4.662 3.960 0.002 0.000 0.179 357 G C -1.428 173.508 174.900 0.060 0.000 1.212 357 G CA -0.213 44.767 45.100 -0.201 0.000 0.935 357 G HN 1.173 nan 8.290 nan 0.000 0.716 358 W N -1.385 119.914 121.300 -0.001 0.000 3.031 358 W HA 0.816 5.477 4.660 0.002 0.000 0.337 358 W C -1.696 174.829 176.519 0.010 0.000 1.187 358 W CA -2.049 55.321 57.345 0.041 0.000 1.166 358 W CB 0.585 30.111 29.460 0.110 0.000 1.437 358 W HN 0.365 nan 8.180 nan 0.000 0.551 359 Y N 2.912 123.415 120.300 0.340 0.000 2.346 359 Y HA 0.253 4.804 4.550 0.002 0.000 0.330 359 Y C 0.871 176.849 175.900 0.129 0.000 1.178 359 Y CA -0.616 57.572 58.100 0.146 0.000 1.331 359 Y CB 1.198 39.678 38.460 0.033 0.000 1.253 359 Y HN 0.439 nan 8.280 nan 0.000 0.529 360 M N 2.910 122.670 119.600 0.267 0.000 2.157 360 M HA 0.196 4.677 4.480 0.002 0.000 0.354 360 M C 1.033 177.356 176.300 0.039 0.000 1.170 360 M CA -0.258 55.131 55.300 0.149 0.000 1.060 360 M CB 1.143 33.803 32.600 0.101 0.000 1.615 360 M HN 0.844 nan 8.290 nan 0.000 0.460 361 S N 1.752 117.429 115.700 -0.038 0.000 2.402 361 S HA -0.187 4.284 4.470 0.002 0.000 0.233 361 S C 1.494 175.966 174.600 -0.213 0.000 1.030 361 S CA 2.143 60.234 58.200 -0.182 0.000 1.003 361 S CB -1.272 61.850 63.200 -0.130 0.000 0.813 361 S HN 0.930 nan 8.310 nan 0.000 0.477 362 T N 0.047 114.503 114.554 -0.163 0.000 2.881 362 T HA -0.035 4.316 4.350 0.002 0.000 0.270 362 T C 1.555 176.113 174.700 -0.238 0.000 1.068 362 T CA 1.259 63.217 62.100 -0.236 0.000 1.131 362 T CB -0.643 68.048 68.868 -0.295 0.000 0.871 362 T HN 0.621 nan 8.240 nan 0.000 0.479 363 E N 0.846 120.931 120.200 -0.192 0.000 2.153 363 E HA -0.025 4.326 4.350 0.002 0.000 0.194 363 E C 2.010 178.364 176.600 -0.409 0.000 0.988 363 E CA 1.256 57.547 56.400 -0.182 0.000 0.811 363 E CB -0.303 29.428 29.700 0.051 0.000 0.746 363 E HN 0.599 nan 8.360 nan 0.000 0.466 364 I N -0.064 120.154 120.570 -0.586 0.000 2.385 364 I HA -0.045 4.126 4.170 0.002 0.000 0.244 364 I C 2.465 178.269 176.117 -0.522 0.000 1.089 364 I CA 0.952 61.745 61.300 -0.844 0.000 1.410 364 I CB -0.256 37.137 38.000 -1.012 0.000 1.117 364 I HN 0.096 nan 8.210 nan 0.000 0.429 365 G N -0.352 108.238 108.800 -0.351 0.000 2.572 365 G HA2 -0.072 3.889 3.960 0.002 0.000 0.216 365 G HA3 -0.072 3.889 3.960 0.002 0.000 0.216 365 G C 1.461 176.263 174.900 -0.165 0.000 1.133 365 G CA 1.047 46.023 45.100 -0.207 0.000 0.791 365 G HN 0.280 nan 8.290 nan 0.000 0.538 366 T N -0.400 114.031 114.554 -0.205 0.000 3.205 366 T HA 0.142 4.493 4.350 0.002 0.000 0.238 366 T C 2.413 177.016 174.700 -0.163 0.000 0.974 366 T CA -0.052 61.947 62.100 -0.167 0.000 1.246 366 T CB 0.178 68.929 68.868 -0.195 0.000 1.007 366 T HN -0.041 nan 8.240 nan 0.000 0.414 367 R N 1.958 122.341 120.500 -0.194 0.000 2.056 367 R HA 0.158 4.500 4.340 0.002 0.000 0.227 367 R C 2.204 178.399 176.300 -0.174 0.000 1.149 367 R CA 1.033 57.028 56.100 -0.174 0.000 0.937 367 R CB -1.103 29.098 30.300 -0.164 0.000 0.835 367 R HN 0.313 nan 8.270 nan 0.000 0.430 368 N N 1.112 119.667 118.700 -0.241 0.000 2.104 368 N HA -0.134 4.607 4.740 0.002 0.000 0.190 368 N C 1.943 177.407 175.510 -0.077 0.000 1.024 368 N CA 1.201 54.115 53.050 -0.228 0.000 0.853 368 N CB -0.221 37.834 38.487 -0.721 0.000 1.008 368 N HN 0.190 nan 8.380 nan 0.000 0.424 369 L N -0.728 120.407 121.223 -0.148 0.000 2.477 369 L HA 0.093 4.434 4.340 0.002 0.000 0.220 369 L C 1.091 177.986 176.870 0.041 0.000 1.106 369 L CA 0.259 55.092 54.840 -0.012 0.000 0.851 369 L CB 0.379 42.405 42.059 -0.055 0.000 0.994 369 L HN 0.140 nan 8.230 nan 0.000 0.462 370 C N -1.544 117.745 119.300 -0.018 0.000 3.491 370 C HA 0.217 4.678 4.460 0.002 0.000 0.298 370 C C 0.400 175.370 174.990 -0.032 0.000 1.424 370 C CA -0.899 58.118 59.018 -0.002 0.000 1.772 370 C CB -0.365 27.366 27.740 -0.015 0.000 2.447 370 C HN 0.241 nan 8.230 nan 0.000 0.670 371 D N 3.439 123.783 120.400 -0.093 0.000 2.425 371 D HA 0.104 4.745 4.640 0.002 0.000 0.247 371 D C -1.155 175.070 176.300 -0.125 0.000 1.147 371 D CA -1.449 52.444 54.000 -0.178 0.000 0.879 371 D CB 0.893 41.435 40.800 -0.431 0.000 1.179 371 D HN 0.161 nan 8.370 nan 0.000 0.456 372 P HA -0.179 nan 4.420 nan 0.000 0.218 372 P C 0.809 178.158 177.300 0.082 0.000 1.148 372 P CA 1.342 64.485 63.100 0.072 0.000 0.822 372 P CB -0.057 31.718 31.700 0.125 0.000 0.784 373 H N -2.350 116.730 119.070 0.017 0.000 2.524 373 H HA 0.315 4.872 4.556 0.002 0.000 0.280 373 H C 0.974 176.307 175.328 0.007 0.000 1.018 373 H CA -0.151 55.903 56.048 0.011 0.000 1.165 373 H CB -0.022 29.745 29.762 0.009 0.000 1.411 373 H HN -0.017 nan 8.280 nan 0.000 0.569 374 R N -0.148 120.227 120.500 -0.210 0.000 3.006 374 R HA 0.176 4.517 4.340 0.002 0.000 0.150 374 R C 1.223 177.484 176.300 -0.064 0.000 1.285 374 R CA -0.733 55.287 56.100 -0.133 0.000 0.813 374 R CB -0.829 29.409 30.300 -0.103 0.000 1.582 374 R HN 0.116 nan 8.270 nan 0.000 0.441 375 Y N 1.615 121.924 120.300 0.015 0.000 2.293 375 Y HA -0.100 4.451 4.550 0.002 0.000 0.291 375 Y C 0.654 176.574 175.900 0.032 0.000 1.137 375 Y CA 1.513 59.638 58.100 0.042 0.000 1.202 375 Y CB -0.032 38.495 38.460 0.112 0.000 0.990 375 Y HN 0.545 nan 8.280 nan 0.000 0.537 376 N N 0.919 119.717 118.700 0.164 0.000 2.586 376 N HA -0.219 4.522 4.740 0.002 0.000 0.282 376 N C 0.050 175.635 175.510 0.125 0.000 1.171 376 N CA 0.356 53.471 53.050 0.107 0.000 0.733 376 N CB -0.888 37.642 38.487 0.072 0.000 0.910 376 N HN 0.580 nan 8.380 nan 0.000 0.548 377 I N -1.749 118.899 120.570 0.130 0.000 4.018 377 I HA 0.058 4.229 4.170 0.002 0.000 0.337 377 I C 1.792 177.988 176.117 0.131 0.000 1.327 377 I CA -0.690 60.681 61.300 0.119 0.000 1.100 377 I CB 0.032 38.099 38.000 0.110 0.000 1.025 377 I HN 0.196 nan 8.210 nan 0.000 0.396 378 L N 1.698 123.014 121.223 0.154 0.000 1.990 378 L HA -0.225 4.116 4.340 0.002 0.000 0.213 378 L C 2.549 179.607 176.870 0.314 0.000 1.072 378 L CA 1.992 56.967 54.840 0.225 0.000 0.755 378 L CB -0.987 41.191 42.059 0.198 0.000 0.889 378 L HN 0.428 nan 8.230 nan 0.000 0.432 379 E N -0.885 119.478 120.200 0.271 0.000 2.023 379 E HA -0.241 4.110 4.350 0.002 0.000 0.196 379 E C 1.828 178.422 176.600 -0.010 0.000 1.003 379 E CA 1.438 57.899 56.400 0.102 0.000 0.809 379 E CB -0.002 29.711 29.700 0.021 0.000 0.755 379 E HN 0.493 nan 8.360 nan 0.000 0.449 380 D N 0.078 120.480 120.400 0.004 0.000 2.205 380 D HA -0.218 4.423 4.640 0.002 0.000 0.190 380 D C 2.110 178.374 176.300 -0.060 0.000 1.002 380 D CA 1.757 55.732 54.000 -0.041 0.000 0.848 380 D CB -0.692 40.098 40.800 -0.016 0.000 0.975 380 D HN 0.077 nan 8.370 nan 0.000 0.449 381 V N 1.889 121.816 119.914 0.023 0.000 2.222 381 V HA -0.343 3.778 4.120 0.002 0.000 0.252 381 V C 2.647 178.776 176.094 0.058 0.000 1.060 381 V CA 2.583 64.940 62.300 0.095 0.000 1.027 381 V CB -1.164 30.793 31.823 0.224 0.000 0.644 381 V HN 0.287 nan 8.190 nan 0.000 0.448 382 A N -0.581 122.303 122.820 0.106 0.000 1.948 382 A HA -0.199 4.122 4.320 0.002 0.000 0.220 382 A C 2.335 179.868 177.584 -0.086 0.000 1.177 382 A CA 2.368 54.458 52.037 0.089 0.000 0.636 382 A CB -0.765 18.363 19.000 0.212 0.000 0.815 382 A HN 0.403 nan 8.150 nan 0.000 0.449 383 V N -1.050 118.761 119.914 -0.172 0.000 2.548 383 V HA -0.257 3.864 4.120 0.002 0.000 0.249 383 V C 2.506 178.421 176.094 -0.299 0.000 1.055 383 V CA 1.726 63.887 62.300 -0.231 0.000 1.065 383 V CB -0.953 30.736 31.823 -0.222 0.000 0.681 383 V HN 0.735 nan 8.190 nan 0.000 0.462 384 C N -0.270 118.772 119.300 -0.430 0.000 2.435 384 C HA -0.110 4.351 4.460 0.002 0.000 0.279 384 C C 2.659 177.219 174.990 -0.717 0.000 1.321 384 C CA 0.766 59.269 59.018 -0.859 0.000 1.752 384 C CB -1.006 25.769 27.740 -1.608 0.000 1.959 384 C HN 0.506 nan 8.230 nan 0.000 0.500 385 M N 0.241 119.670 119.600 -0.284 0.000 2.619 385 M HA -0.001 4.480 4.480 0.002 0.000 0.251 385 M C 0.702 176.988 176.300 -0.022 0.000 1.106 385 M CA 1.105 56.423 55.300 0.030 0.000 1.086 385 M CB -0.456 32.245 32.600 0.168 0.000 1.465 385 M HN 0.299 nan 8.290 nan 0.000 0.506 386 D N 1.094 121.423 120.400 -0.117 0.000 2.800 386 D HA -0.146 4.495 4.640 0.002 0.000 0.232 386 D C -0.649 175.616 176.300 -0.059 0.000 1.137 386 D CA 0.439 54.379 54.000 -0.101 0.000 0.718 386 D CB -1.073 39.678 40.800 -0.081 0.000 1.084 386 D HN 0.286 nan 8.370 nan 0.000 0.432 387 L N -0.373 120.819 121.223 -0.052 0.000 2.490 387 L HA 0.344 4.685 4.340 0.002 0.000 0.245 387 L C 1.071 177.886 176.870 -0.090 0.000 1.185 387 L CA -0.521 54.312 54.840 -0.012 0.000 0.813 387 L CB 0.287 42.396 42.059 0.083 0.000 1.233 387 L HN -0.017 nan 8.230 nan 0.000 0.489 388 D N -0.482 119.893 120.400 -0.042 0.000 2.522 388 D HA 0.082 4.723 4.640 0.002 0.000 0.218 388 D C 0.840 177.005 176.300 -0.225 0.000 1.149 388 D CA -0.139 53.812 54.000 -0.080 0.000 0.981 388 D CB 0.706 41.516 40.800 0.016 0.000 1.041 388 D HN 0.419 nan 8.370 nan 0.000 0.518 389 T N 2.150 116.383 114.554 -0.535 0.000 2.849 389 T HA -0.151 4.200 4.350 0.002 0.000 0.270 389 T C 1.826 176.308 174.700 -0.364 0.000 1.066 389 T CA 0.880 62.374 62.100 -1.009 0.000 1.130 389 T CB 0.042 68.370 68.868 -0.900 0.000 0.864 389 T HN 0.418 nan 8.240 nan 0.000 0.481 390 R N 0.708 121.114 120.500 -0.157 0.000 2.200 390 R HA -0.004 4.337 4.340 0.002 0.000 0.234 390 R C 1.149 177.491 176.300 0.070 0.000 1.127 390 R CA 0.925 57.005 56.100 -0.033 0.000 0.989 390 R CB -0.116 30.167 30.300 -0.030 0.000 0.869 390 R HN 0.292 nan 8.270 nan 0.000 0.459 391 T N -2.506 112.142 114.554 0.158 0.000 2.853 391 T HA 0.118 4.469 4.350 0.002 0.000 0.311 391 T C 1.010 175.898 174.700 0.313 0.000 1.307 391 T CA -0.386 61.831 62.100 0.195 0.000 1.019 391 T CB 1.841 70.775 68.868 0.111 0.000 1.264 391 T HN 0.132 nan 8.240 nan 0.000 0.497 392 T N 0.287 114.956 114.554 0.192 0.000 2.857 392 T HA -0.032 4.319 4.350 0.002 0.000 0.266 392 T C 2.004 176.722 174.700 0.029 0.000 1.048 392 T CA 1.544 63.686 62.100 0.070 0.000 1.139 392 T CB -0.785 68.084 68.868 0.001 0.000 0.874 392 T HN 0.721 nan 8.240 nan 0.000 0.455 393 S N 2.229 117.963 115.700 0.057 0.000 2.595 393 S HA -0.041 4.430 4.470 0.002 0.000 0.235 393 S C 2.046 176.682 174.600 0.061 0.000 0.974 393 S CA 0.717 58.942 58.200 0.040 0.000 0.942 393 S CB -0.773 62.450 63.200 0.037 0.000 0.766 393 S HN 0.752 nan 8.310 nan 0.000 0.536 394 S N 1.415 117.186 115.700 0.118 0.000 2.558 394 S HA 0.240 4.711 4.470 0.002 0.000 0.217 394 S C 0.889 175.566 174.600 0.128 0.000 0.975 394 S CA -0.111 58.174 58.200 0.141 0.000 0.912 394 S CB -0.870 62.452 63.200 0.203 0.000 0.776 394 S HN 0.541 nan 8.310 nan 0.000 0.526 395 L N 1.084 122.336 121.223 0.049 0.000 3.717 395 L HA -0.174 4.167 4.340 0.002 0.000 0.414 395 L C 1.561 178.424 176.870 -0.012 0.000 1.228 395 L CA 0.691 55.503 54.840 -0.048 0.000 0.918 395 L CB -2.298 39.752 42.059 -0.016 0.000 1.865 395 L HN 0.749 nan 8.230 nan 0.000 0.922 396 W N -0.211 121.099 121.300 0.016 0.000 2.381 396 W HA -0.112 4.548 4.660 0.001 0.000 0.301 396 W C 1.737 178.270 176.519 0.023 0.000 1.205 396 W CA 1.213 58.570 57.345 0.020 0.000 1.285 396 W CB -0.705 28.763 29.460 0.014 0.000 1.133 396 W HN 0.226 nan 8.180 nan 0.000 0.521 397 K N 1.111 120.983 120.400 -0.880 0.000 2.074 397 K HA -0.203 4.118 4.320 0.002 0.000 0.209 397 K C 1.487 177.946 176.600 -0.236 0.000 1.048 397 K CA 2.619 58.489 56.287 -0.695 0.000 0.926 397 K CB -0.278 31.674 32.500 -0.913 0.000 0.713 397 K HN 0.161 nan 8.250 nan 0.000 0.444 398 D N 0.344 120.627 120.400 -0.194 0.000 2.091 398 D HA -0.092 4.549 4.640 0.002 0.000 0.199 398 D C 1.637 177.930 176.300 -0.011 0.000 0.980 398 D CA 0.896 54.843 54.000 -0.089 0.000 0.831 398 D CB -0.163 40.590 40.800 -0.077 0.000 0.987 398 D HN 0.032 nan 8.370 nan 0.000 0.460 399 K N 0.450 120.866 120.400 0.026 0.000 2.077 399 K HA -0.206 4.115 4.320 0.002 0.000 0.213 399 K C 2.150 178.814 176.600 0.107 0.000 1.051 399 K CA 1.616 57.951 56.287 0.079 0.000 0.929 399 K CB -0.274 32.296 32.500 0.116 0.000 0.715 399 K HN 0.159 nan 8.250 nan 0.000 0.451 400 A N 0.923 123.829 122.820 0.144 0.000 1.929 400 A HA -0.015 4.306 4.320 0.002 0.000 0.216 400 A C 2.314 179.978 177.584 0.135 0.000 1.176 400 A CA 1.511 53.656 52.037 0.180 0.000 0.628 400 A CB -0.556 18.599 19.000 0.257 0.000 0.816 400 A HN 0.357 nan 8.150 nan 0.000 0.444 401 A N -0.306 122.558 122.820 0.074 0.000 1.917 401 A HA -0.101 4.220 4.320 0.002 0.000 0.219 401 A C 2.239 179.841 177.584 0.030 0.000 1.182 401 A CA 2.090 54.145 52.037 0.030 0.000 0.633 401 A CB -0.987 17.998 19.000 -0.025 0.000 0.819 401 A HN 0.401 nan 8.150 nan 0.000 0.448 402 V N -0.109 119.829 119.914 0.041 0.000 2.307 402 V HA -0.193 3.928 4.120 0.002 0.000 0.245 402 V C 2.600 178.733 176.094 0.066 0.000 1.045 402 V CA 2.106 64.434 62.300 0.046 0.000 1.024 402 V CB -0.783 31.072 31.823 0.055 0.000 0.651 402 V HN 0.482 nan 8.190 nan 0.000 0.449 403 E N 0.354 120.612 120.200 0.096 0.000 2.070 403 E HA -0.216 4.135 4.350 0.002 0.000 0.197 403 E C 2.076 178.720 176.600 0.074 0.000 1.004 403 E CA 1.667 58.144 56.400 0.128 0.000 0.805 403 E CB -0.527 29.204 29.700 0.051 0.000 0.744 403 E HN 0.604 nan 8.360 nan 0.000 0.451 404 I N 0.711 121.338 120.570 0.095 0.000 2.208 404 I HA -0.314 3.857 4.170 0.002 0.000 0.245 404 I C 1.875 177.991 176.117 -0.002 0.000 1.097 404 I CA 1.336 62.694 61.300 0.098 0.000 1.363 404 I CB -0.490 37.612 38.000 0.169 0.000 1.051 404 I HN 0.097 nan 8.210 nan 0.000 0.413 405 N N 0.848 119.539 118.700 -0.016 0.000 2.084 405 N HA -0.178 4.563 4.740 0.002 0.000 0.190 405 N C 1.801 177.283 175.510 -0.048 0.000 1.030 405 N CA 0.888 53.907 53.050 -0.051 0.000 0.849 405 N CB -0.179 38.283 38.487 -0.041 0.000 1.012 405 N HN 0.152 nan 8.380 nan 0.000 0.423 406 L N 0.743 121.945 121.223 -0.035 0.000 2.079 406 L HA -0.115 4.226 4.340 0.002 0.000 0.210 406 L C 2.011 178.774 176.870 -0.178 0.000 1.081 406 L CA 1.409 56.194 54.840 -0.092 0.000 0.752 406 L CB -0.558 41.440 42.059 -0.102 0.000 0.896 406 L HN 0.166 nan 8.230 nan 0.000 0.433 407 A N -1.475 121.226 122.820 -0.197 0.000 1.933 407 A HA -0.136 4.185 4.320 0.002 0.000 0.218 407 A C 2.264 179.791 177.584 -0.095 0.000 1.175 407 A CA 1.843 53.699 52.037 -0.302 0.000 0.628 407 A CB -0.974 17.607 19.000 -0.699 0.000 0.814 407 A HN 0.282 nan 8.150 nan 0.000 0.444 408 V N 0.042 119.920 119.914 -0.061 0.000 2.261 408 V HA -0.263 3.858 4.120 0.002 0.000 0.246 408 V C 2.586 178.687 176.094 0.012 0.000 1.047 408 V CA 2.024 64.312 62.300 -0.020 0.000 1.015 408 V CB -0.787 30.933 31.823 -0.172 0.000 0.642 408 V HN 0.582 nan 8.190 nan 0.000 0.446 409 L N -0.531 120.668 121.223 -0.040 0.000 1.990 409 L HA -0.294 4.047 4.340 0.002 0.000 0.213 409 L C 2.593 179.508 176.870 0.075 0.000 1.072 409 L CA 2.455 57.295 54.840 -0.000 0.000 0.755 409 L CB -0.905 41.150 42.059 -0.007 0.000 0.889 409 L HN 0.487 nan 8.230 nan 0.000 0.432 410 H N -0.214 118.823 119.070 -0.056 0.000 2.289 410 H HA -0.188 4.369 4.556 0.002 0.000 0.296 410 H C 2.359 177.687 175.328 0.000 0.000 1.091 410 H CA 2.155 58.163 56.048 -0.066 0.000 1.274 410 H CB -0.069 29.590 29.762 -0.173 0.000 1.364 410 H HN 0.220 nan 8.280 nan 0.000 0.490 411 S N -0.406 115.327 115.700 0.055 0.000 2.370 411 S HA -0.156 4.315 4.470 0.002 0.000 0.226 411 S C 1.926 176.543 174.600 0.028 0.000 1.033 411 S CA 1.453 59.672 58.200 0.031 0.000 1.011 411 S CB -0.453 62.844 63.200 0.162 0.000 0.852 411 S HN 0.335 nan 8.310 nan 0.000 0.457 412 F N 1.600 121.509 119.950 -0.068 0.000 2.187 412 F HA 0.040 4.569 4.527 0.002 0.000 0.295 412 F C 2.641 178.400 175.800 -0.069 0.000 1.091 412 F CA 0.686 58.663 58.000 -0.038 0.000 1.308 412 F CB -0.652 38.350 39.000 0.002 0.000 1.030 412 F HN 0.144 nan 8.300 nan 0.000 0.487 413 Q N -0.411 119.445 119.800 0.093 0.000 2.170 413 Q HA -0.189 4.152 4.340 0.002 0.000 0.203 413 Q C 2.132 178.074 176.000 -0.097 0.000 0.976 413 Q CA 1.432 57.227 55.803 -0.014 0.000 0.858 413 Q CB -0.353 28.368 28.738 -0.028 0.000 0.907 413 Q HN 0.372 nan 8.270 nan 0.000 0.433 414 L N -0.225 120.887 121.223 -0.185 0.000 2.131 414 L HA 0.093 4.434 4.340 0.002 0.000 0.206 414 L C 1.790 178.572 176.870 -0.147 0.000 1.087 414 L CA 1.969 56.674 54.840 -0.225 0.000 0.767 414 L CB -0.666 41.153 42.059 -0.399 0.000 0.917 414 L HN 0.036 nan 8.230 nan 0.000 0.441 415 A N -0.871 121.863 122.820 -0.142 0.000 2.238 415 A HA 0.093 4.414 4.320 0.002 0.000 0.208 415 A C 0.544 178.062 177.584 -0.110 0.000 1.177 415 A CA -0.030 51.925 52.037 -0.137 0.000 0.804 415 A CB -0.506 18.377 19.000 -0.196 0.000 0.823 415 A HN 0.422 nan 8.150 nan 0.000 0.482 416 K N -0.781 119.568 120.400 -0.085 0.000 3.619 416 K HA -0.121 4.200 4.320 0.002 0.000 0.275 416 K C -0.953 175.616 176.600 -0.050 0.000 0.993 416 K CA 0.771 57.022 56.287 -0.061 0.000 0.787 416 K CB -2.394 30.069 32.500 -0.060 0.000 1.431 416 K HN 0.300 nan 8.250 nan 0.000 0.451 417 V N 0.959 120.863 119.914 -0.016 0.000 2.623 417 V HA 0.169 4.290 4.120 0.002 0.000 0.304 417 V C 0.525 176.704 176.094 0.143 0.000 1.054 417 V CA -0.918 61.403 62.300 0.035 0.000 0.882 417 V CB 2.189 33.988 31.823 -0.040 0.000 1.002 417 V HN 0.412 nan 8.190 nan 0.000 0.424 418 T N 5.874 120.458 114.554 0.049 0.000 2.849 418 T HA 0.333 4.684 4.350 0.002 0.000 0.289 418 T C -0.283 174.486 174.700 0.116 0.000 1.010 418 T CA 1.022 63.075 62.100 -0.078 0.000 1.161 418 T CB -0.005 68.663 68.868 -0.333 0.000 0.989 418 T HN 0.565 nan 8.240 nan 0.000 0.523 419 I N 2.828 123.424 120.570 0.043 0.000 2.842 419 I HA 0.623 4.794 4.170 0.002 0.000 0.297 419 I C -1.503 174.671 176.117 0.096 0.000 1.380 419 I CA -0.880 60.489 61.300 0.116 0.000 1.018 419 I CB 2.033 40.031 38.000 -0.004 0.000 1.311 419 I HN 0.462 nan 8.210 nan 0.000 0.439 420 V N 5.771 125.797 119.914 0.186 0.000 2.638 420 V HA 0.565 4.686 4.120 0.002 0.000 0.306 420 V C -1.249 174.919 176.094 0.122 0.000 1.052 420 V CA -0.259 62.146 62.300 0.175 0.000 0.885 420 V CB 2.097 34.108 31.823 0.313 0.000 0.999 420 V HN 0.885 nan 8.190 nan 0.000 0.424 421 D N 3.918 124.371 120.400 0.088 0.000 2.387 421 D HA 0.253 4.894 4.640 0.002 0.000 0.251 421 D C 1.219 177.563 176.300 0.073 0.000 1.141 421 D CA 0.004 54.062 54.000 0.096 0.000 0.987 421 D CB 0.475 41.305 40.800 0.049 0.000 1.116 421 D HN 0.703 nan 8.370 nan 0.000 0.491 422 H N -0.571 118.451 119.070 -0.081 0.000 2.456 422 H HA -0.126 4.431 4.556 0.002 0.000 0.296 422 H C 1.077 176.308 175.328 -0.163 0.000 1.079 422 H CA 1.333 57.289 56.048 -0.154 0.000 1.322 422 H CB -0.662 28.947 29.762 -0.255 0.000 1.388 422 H HN 0.492 nan 8.280 nan 0.000 0.538 423 H N 1.320 120.175 119.070 -0.358 0.000 2.276 423 H HA 0.099 4.656 4.556 0.002 0.000 0.301 423 H C 2.573 177.872 175.328 -0.049 0.000 1.073 423 H CA 1.420 57.349 56.048 -0.197 0.000 1.311 423 H CB -0.491 29.116 29.762 -0.257 0.000 1.379 423 H HN 0.472 nan 8.280 nan 0.000 0.494 424 A N 1.569 124.444 122.820 0.092 0.000 1.884 424 A HA -0.228 4.093 4.320 0.002 0.000 0.219 424 A C 2.718 180.371 177.584 0.116 0.000 1.197 424 A CA 2.509 54.603 52.037 0.094 0.000 0.637 424 A CB -1.081 17.971 19.000 0.087 0.000 0.827 424 A HN 0.476 nan 8.150 nan 0.000 0.450 425 A N -0.485 122.404 122.820 0.116 0.000 1.835 425 A HA -0.126 4.195 4.320 0.002 0.000 0.215 425 A C 2.497 180.177 177.584 0.159 0.000 1.199 425 A CA 3.028 55.150 52.037 0.141 0.000 0.615 425 A CB -1.672 17.399 19.000 0.118 0.000 0.838 425 A HN 0.937 nan 8.150 nan 0.000 0.444 426 T N -2.200 112.429 114.554 0.125 0.000 2.803 426 T HA -0.134 4.217 4.350 0.002 0.000 0.269 426 T C 1.657 176.487 174.700 0.216 0.000 1.052 426 T CA 1.600 63.800 62.100 0.167 0.000 1.136 426 T CB -0.863 68.065 68.868 0.101 0.000 0.864 426 T HN 0.067 nan 8.240 nan 0.000 0.467 427 V N 2.644 122.658 119.914 0.166 0.000 2.343 427 V HA -0.163 3.958 4.120 0.002 0.000 0.247 427 V C 3.180 179.367 176.094 0.155 0.000 1.051 427 V CA 2.105 64.494 62.300 0.148 0.000 1.036 427 V CB -0.900 30.992 31.823 0.115 0.000 0.654 427 V HN 0.819 nan 8.190 nan 0.000 0.451 428 S N -0.656 115.148 115.700 0.174 0.000 2.428 428 S HA -0.134 4.337 4.470 0.002 0.000 0.230 428 S C 1.905 176.634 174.600 0.214 0.000 1.014 428 S CA 1.024 59.325 58.200 0.168 0.000 0.957 428 S CB -0.630 62.670 63.200 0.167 0.000 0.784 428 S HN 0.481 nan 8.310 nan 0.000 0.499 429 F N 2.294 122.308 119.950 0.108 0.000 2.234 429 F HA 0.166 4.694 4.527 0.002 0.000 0.299 429 F C 2.236 178.121 175.800 0.142 0.000 1.087 429 F CA 1.020 59.099 58.000 0.132 0.000 1.340 429 F CB -0.310 38.747 39.000 0.095 0.000 1.031 429 F HN 0.100 nan 8.300 nan 0.000 0.500 430 M N -0.171 119.496 119.600 0.112 0.000 2.229 430 M HA -0.145 4.336 4.480 0.002 0.000 0.264 430 M C 2.109 178.387 176.300 -0.038 0.000 1.063 430 M CA 1.272 56.584 55.300 0.018 0.000 1.114 430 M CB -0.954 31.706 32.600 0.099 0.000 1.387 430 M HN 0.064 nan 8.290 nan 0.000 0.420 431 K N -0.303 120.106 120.400 0.015 0.000 2.103 431 K HA -0.162 4.159 4.320 0.002 0.000 0.204 431 K C 1.905 178.498 176.600 -0.012 0.000 1.052 431 K CA 1.508 57.804 56.287 0.014 0.000 0.945 431 K CB -0.510 32.023 32.500 0.055 0.000 0.722 431 K HN 0.287 nan 8.250 nan 0.000 0.443 432 H N 0.338 119.323 119.070 -0.143 0.000 2.321 432 H HA -0.011 4.546 4.556 0.002 0.000 0.300 432 H C 1.664 176.829 175.328 -0.271 0.000 1.087 432 H CA 2.169 58.104 56.048 -0.188 0.000 1.319 432 H CB -0.219 29.406 29.762 -0.229 0.000 1.379 432 H HN 0.141 nan 8.280 nan 0.000 0.501 433 L N -0.203 120.718 121.223 -0.503 0.000 2.043 433 L HA -0.208 4.133 4.340 0.002 0.000 0.212 433 L C 2.318 179.025 176.870 -0.271 0.000 1.075 433 L CA 1.992 56.568 54.840 -0.440 0.000 0.752 433 L CB -0.555 41.309 42.059 -0.326 0.000 0.891 433 L HN 0.393 nan 8.230 nan 0.000 0.432 434 D N -0.147 120.144 120.400 -0.181 0.000 2.117 434 D HA -0.181 4.460 4.640 0.002 0.000 0.197 434 D C 1.901 178.136 176.300 -0.108 0.000 0.987 434 D CA 1.189 55.124 54.000 -0.109 0.000 0.829 434 D CB 0.090 40.854 40.800 -0.061 0.000 0.961 434 D HN 0.142 nan 8.370 nan 0.000 0.460 435 N N 0.491 119.122 118.700 -0.115 0.000 2.084 435 N HA -0.126 4.615 4.740 0.002 0.000 0.190 435 N C 1.543 176.988 175.510 -0.108 0.000 1.030 435 N CA 0.931 53.939 53.050 -0.070 0.000 0.849 435 N CB -0.302 38.188 38.487 0.005 0.000 1.012 435 N HN 0.313 nan 8.380 nan 0.000 0.423 436 E N 0.440 120.491 120.200 -0.249 0.000 2.338 436 E HA -0.152 4.199 4.350 0.002 0.000 0.197 436 E C 1.736 178.244 176.600 -0.154 0.000 1.007 436 E CA 0.445 56.697 56.400 -0.248 0.000 0.849 436 E CB -0.025 29.401 29.700 -0.457 0.000 0.774 436 E HN 0.367 nan 8.360 nan 0.000 0.506 437 Q N 1.503 121.221 119.800 -0.137 0.000 2.079 437 Q HA -0.094 4.247 4.340 0.002 0.000 0.200 437 Q C 1.670 177.634 176.000 -0.059 0.000 0.974 437 Q CA 1.608 57.360 55.803 -0.085 0.000 0.840 437 Q CB 0.081 28.774 28.738 -0.074 0.000 0.898 437 Q HN 0.103 nan 8.270 nan 0.000 0.430 438 K N -0.857 119.511 120.400 -0.054 0.000 2.167 438 K HA 0.096 4.417 4.320 0.002 0.000 0.203 438 K C 1.824 178.406 176.600 -0.030 0.000 1.052 438 K CA 0.956 57.222 56.287 -0.036 0.000 0.956 438 K CB -0.015 32.469 32.500 -0.026 0.000 0.735 438 K HN 0.217 nan 8.250 nan 0.000 0.451 439 A N 0.600 123.402 122.820 -0.030 0.000 2.072 439 A HA 0.058 4.379 4.320 0.002 0.000 0.216 439 A C 1.652 179.224 177.584 -0.019 0.000 1.156 439 A CA 0.764 52.795 52.037 -0.010 0.000 0.701 439 A CB 0.181 19.194 19.000 0.021 0.000 0.816 439 A HN 0.108 nan 8.150 nan 0.000 0.458 440 R N -3.386 117.091 120.500 -0.038 0.000 2.599 440 R HA 0.172 4.513 4.340 0.002 0.000 0.248 440 R C 0.890 177.170 176.300 -0.033 0.000 0.970 440 R CA 0.650 56.729 56.100 -0.035 0.000 1.188 440 R CB 0.556 30.825 30.300 -0.052 0.000 1.736 440 R HN 0.766 nan 8.270 nan 0.000 0.504 441 G N 0.961 109.736 108.800 -0.041 0.000 2.136 441 G HA2 -0.174 3.787 3.960 0.002 0.000 0.242 441 G HA3 -0.174 3.787 3.960 0.002 0.000 0.242 441 G C 0.219 175.111 174.900 -0.014 0.000 0.989 441 G CA 0.263 45.339 45.100 -0.040 0.000 0.682 441 G HN 0.747 nan 8.290 nan 0.000 0.522 442 G N -2.320 106.475 108.800 -0.007 0.000 2.327 442 G HA2 0.583 4.544 3.960 0.002 0.000 0.291 442 G HA3 0.583 4.544 3.960 0.002 0.000 0.291 442 G C -0.805 174.105 174.900 0.016 0.000 1.290 442 G CA 0.664 45.789 45.100 0.042 0.000 0.857 442 G HN 2.089 nan 8.290 nan 0.000 0.520 443 C N 1.600 120.946 119.300 0.077 0.000 3.122 443 C HA 0.601 5.062 4.460 0.002 0.000 0.415 443 C C -2.734 172.212 174.990 -0.073 0.000 1.033 443 C CA -0.796 58.200 59.018 -0.036 0.000 1.262 443 C CB 0.917 28.562 27.740 -0.158 0.000 1.641 443 C HN 0.764 nan 8.230 nan 0.000 0.540 444 P HA 0.478 nan 4.420 nan 0.000 0.271 444 P C -0.622 176.564 177.300 -0.190 0.000 1.216 444 P CA 0.452 63.169 63.100 -0.640 0.000 0.776 444 P CB 1.361 32.449 31.700 -1.021 0.000 0.881 445 A N 1.936 124.706 122.820 -0.083 0.000 2.540 445 A HA 0.394 4.715 4.320 0.002 0.000 0.297 445 A C -1.370 176.268 177.584 0.091 0.000 1.056 445 A CA -0.548 51.540 52.037 0.084 0.000 0.700 445 A CB 1.231 20.388 19.000 0.262 0.000 1.280 445 A HN 0.454 nan 8.150 nan 0.000 0.398 446 D N 1.867 122.316 120.400 0.083 0.000 2.443 446 D HA 0.188 4.829 4.640 0.002 0.000 0.221 446 D C 0.792 177.232 176.300 0.233 0.000 1.097 446 D CA -0.465 53.612 54.000 0.128 0.000 0.865 446 D CB 0.441 41.253 40.800 0.019 0.000 1.034 446 D HN 0.593 nan 8.370 nan 0.000 0.511 447 W N 4.190 125.541 121.300 0.086 0.000 2.321 447 W HA -0.241 4.420 4.660 0.002 0.000 0.306 447 W C 1.790 178.359 176.519 0.084 0.000 1.217 447 W CA 2.031 59.417 57.345 0.069 0.000 1.257 447 W CB 0.136 29.610 29.460 0.023 0.000 1.145 447 W HN 0.548 nan 8.180 nan 0.000 0.509 448 A N -1.759 121.364 122.820 0.505 0.000 2.168 448 A HA -0.088 4.233 4.320 0.002 0.000 0.215 448 A C 1.201 178.892 177.584 0.179 0.000 1.152 448 A CA 1.129 53.397 52.037 0.384 0.000 0.716 448 A CB -0.997 18.250 19.000 0.411 0.000 0.794 448 A HN 0.520 nan 8.150 nan 0.000 0.465 449 W N -1.223 120.057 121.300 -0.034 0.000 2.907 449 W HA 0.260 4.921 4.660 0.002 0.000 0.271 449 W C 1.692 178.104 176.519 -0.177 0.000 1.253 449 W CA -0.267 57.033 57.345 -0.076 0.000 1.501 449 W CB 0.135 29.577 29.460 -0.029 0.000 1.047 449 W HN 0.115 nan 8.180 nan 0.000 0.610 450 I N -0.049 120.491 120.570 -0.050 0.000 2.235 450 I HA -0.069 4.102 4.170 0.002 0.000 0.241 450 I C 0.711 176.635 176.117 -0.322 0.000 1.085 450 I CA 0.785 61.932 61.300 -0.256 0.000 1.378 450 I CB -1.454 36.346 38.000 -0.333 0.000 1.076 450 I HN -0.452 nan 8.210 nan 0.000 0.415 451 V N 4.996 124.608 119.914 -0.503 0.000 2.475 451 V HA -0.003 4.118 4.120 0.002 0.000 0.292 451 V C -1.699 174.224 176.094 -0.286 0.000 1.003 451 V CA -0.756 61.254 62.300 -0.483 0.000 1.120 451 V CB -0.683 30.601 31.823 -0.899 0.000 0.937 451 V HN 0.221 nan 8.190 nan 0.000 0.476 452 P HA 0.188 nan 4.420 nan 0.000 0.272 452 P C -2.055 175.131 177.300 -0.191 0.000 1.240 452 P CA -1.521 61.467 63.100 -0.187 0.000 0.791 452 P CB 0.142 31.742 31.700 -0.166 0.000 0.978 453 P HA 0.105 nan 4.420 nan 0.000 0.245 453 P C 0.237 177.434 177.300 -0.172 0.000 1.212 453 P CA 0.689 63.680 63.100 -0.182 0.000 0.774 453 P CB 0.006 31.591 31.700 -0.193 0.000 0.999 454 I N -5.930 114.504 120.570 -0.226 0.000 2.730 454 I HA 0.505 4.676 4.170 0.002 0.000 0.298 454 I C -0.095 175.931 176.117 -0.152 0.000 1.089 454 I CA -1.139 60.049 61.300 -0.187 0.000 1.041 454 I CB 1.928 39.802 38.000 -0.211 0.000 1.235 454 I HN -0.381 nan 8.210 nan 0.000 0.423 455 S N 2.283 117.941 115.700 -0.070 0.000 3.682 455 S HA -0.181 4.290 4.470 0.002 0.000 0.354 455 S C 1.367 175.944 174.600 -0.038 0.000 1.034 455 S CA 0.697 58.886 58.200 -0.019 0.000 1.084 455 S CB -1.716 61.538 63.200 0.090 0.000 0.903 455 S HN 1.307 nan 8.310 nan 0.000 0.470 456 G N 2.423 111.187 108.800 -0.060 0.000 2.586 456 G HA2 -0.328 3.633 3.960 0.002 0.000 0.218 456 G HA3 -0.328 3.633 3.960 0.002 0.000 0.218 456 G C 1.539 176.324 174.900 -0.192 0.000 1.216 456 G CA 1.619 46.712 45.100 -0.013 0.000 0.786 456 G HN 1.272 nan 8.290 nan 0.000 0.583 457 S N -0.169 115.123 115.700 -0.678 0.000 2.469 457 S HA 0.032 4.503 4.470 0.002 0.000 0.238 457 S C 1.859 176.338 174.600 -0.202 0.000 0.998 457 S CA 0.887 58.445 58.200 -1.069 0.000 0.957 457 S CB -0.157 62.420 63.200 -1.038 0.000 0.764 457 S HN 0.055 nan 8.310 nan 0.000 0.514 458 L N 2.551 123.741 121.223 -0.055 0.000 2.645 458 L HA 0.344 4.685 4.340 0.002 0.000 0.234 458 L C 0.839 177.828 176.870 0.198 0.000 1.165 458 L CA 0.375 55.284 54.840 0.115 0.000 0.944 458 L CB -0.559 41.597 42.059 0.161 0.000 1.149 458 L HN 0.552 nan 8.230 nan 0.000 0.446 459 T N -5.301 109.352 114.554 0.166 0.000 2.893 459 T HA 0.438 4.789 4.350 0.002 0.000 0.293 459 T C -2.108 172.752 174.700 0.267 0.000 1.027 459 T CA -1.764 60.446 62.100 0.183 0.000 0.988 459 T CB 2.397 71.315 68.868 0.083 0.000 1.043 459 T HN -0.227 nan 8.240 nan 0.000 0.461 460 P HA -0.064 nan 4.420 nan 0.000 0.222 460 P C 1.777 179.278 177.300 0.335 0.000 1.147 460 P CA 0.789 64.075 63.100 0.311 0.000 0.790 460 P CB -0.322 31.508 31.700 0.216 0.000 0.780 461 V N -3.324 116.739 119.914 0.249 0.000 2.427 461 V HA -0.210 3.911 4.120 0.002 0.000 0.248 461 V C 2.389 178.595 176.094 0.188 0.000 1.051 461 V CA 1.271 63.686 62.300 0.192 0.000 1.048 461 V CB -2.300 29.557 31.823 0.057 0.000 0.666 461 V HN -0.096 nan 8.190 nan 0.000 0.456 462 F N 1.917 121.862 119.950 -0.009 0.000 2.115 462 F HA -0.263 4.265 4.527 0.001 0.000 0.300 462 F C 2.467 178.410 175.800 0.239 0.000 1.092 462 F CA 2.523 60.539 58.000 0.026 0.000 1.245 462 F CB -0.379 38.505 39.000 -0.195 0.000 0.995 462 F HN 0.283 nan 8.300 nan 0.000 0.481 463 H N -1.258 118.148 119.070 0.560 0.000 2.539 463 H HA 0.117 4.674 4.556 0.002 0.000 0.269 463 H C 0.336 175.922 175.328 0.430 0.000 0.980 463 H CA 0.298 56.636 56.048 0.484 0.000 1.152 463 H CB -0.104 29.923 29.762 0.441 0.000 1.407 463 H HN 0.273 nan 8.280 nan 0.000 0.564 464 Q N 1.875 121.964 119.800 0.481 0.000 2.314 464 Q HA 0.153 4.494 4.340 0.002 0.000 0.259 464 Q C -0.527 175.715 176.000 0.403 0.000 0.951 464 Q CA -0.427 55.608 55.803 0.387 0.000 0.909 464 Q CB 0.923 29.843 28.738 0.304 0.000 1.236 464 Q HN 0.212 nan 8.270 nan 0.000 0.444 465 E N 3.273 123.664 120.200 0.319 0.000 2.398 465 E HA 0.228 4.579 4.350 0.002 0.000 0.263 465 E C -0.616 176.129 176.600 0.241 0.000 1.046 465 E CA 0.374 56.918 56.400 0.241 0.000 0.908 465 E CB 0.738 30.558 29.700 0.199 0.000 0.963 465 E HN 0.589 nan 8.360 nan 0.000 0.431 466 M N 1.669 121.413 119.600 0.240 0.000 2.324 466 M HA 0.261 4.742 4.480 0.002 0.000 0.288 466 M C -1.270 175.145 176.300 0.191 0.000 1.097 466 M CA -0.829 54.615 55.300 0.239 0.000 0.928 466 M CB 2.297 35.096 32.600 0.330 0.000 1.648 466 M HN 0.142 nan 8.290 nan 0.000 0.460 467 V N 2.128 122.158 119.914 0.193 0.000 2.439 467 V HA 0.460 4.581 4.120 0.002 0.000 0.282 467 V C -0.294 175.901 176.094 0.170 0.000 1.039 467 V CA -0.664 61.783 62.300 0.244 0.000 0.913 467 V CB 1.333 33.391 31.823 0.392 0.000 0.983 467 V HN 0.779 nan 8.190 nan 0.000 0.460 468 N N 3.450 122.250 118.700 0.167 0.000 2.372 468 N HA 0.652 5.393 4.740 0.002 0.000 0.291 468 N C -1.177 174.409 175.510 0.127 0.000 1.024 468 N CA -0.413 52.646 53.050 0.015 0.000 0.873 468 N CB 1.501 40.011 38.487 0.038 0.000 1.206 468 N HN 0.701 nan 8.380 nan 0.000 0.486 469 Y N 0.087 120.405 120.300 0.030 0.000 2.713 469 Y HA 0.534 5.085 4.550 0.002 0.000 0.335 469 Y C -1.157 174.748 175.900 0.008 0.000 1.222 469 Y CA -1.200 56.912 58.100 0.020 0.000 1.061 469 Y CB 0.825 39.300 38.460 0.026 0.000 1.314 469 Y HN 0.198 nan 8.280 nan 0.000 0.453 470 I N 3.640 124.320 120.570 0.185 0.000 2.330 470 I HA 0.357 4.528 4.170 0.002 0.000 0.286 470 I C -0.734 175.448 176.117 0.108 0.000 1.025 470 I CA -0.408 60.939 61.300 0.079 0.000 1.197 470 I CB 0.775 38.803 38.000 0.047 0.000 1.358 470 I HN 0.411 nan 8.210 nan 0.000 0.467 471 L N 4.414 125.678 121.223 0.069 0.000 2.360 471 L HA 0.513 4.854 4.340 0.002 0.000 0.271 471 L C 0.295 177.174 176.870 0.014 0.000 1.057 471 L CA -0.363 54.520 54.840 0.071 0.000 0.803 471 L CB 1.976 44.075 42.059 0.067 0.000 1.207 471 L HN 0.525 nan 8.230 nan 0.000 0.445 472 S N 1.903 117.619 115.700 0.026 0.000 2.536 472 S HA 0.617 5.088 4.470 0.002 0.000 0.298 472 S C -2.536 172.085 174.600 0.035 0.000 1.083 472 S CA -1.520 56.684 58.200 0.007 0.000 0.995 472 S CB 1.774 64.993 63.200 0.031 0.000 1.058 472 S HN 0.277 nan 8.310 nan 0.000 0.488 473 P HA 0.264 nan 4.420 nan 0.000 0.268 473 P C -1.206 175.976 177.300 -0.195 0.000 1.189 473 P CA 0.091 63.111 63.100 -0.133 0.000 0.771 473 P CB 0.218 31.807 31.700 -0.186 0.000 0.822 474 A N 1.778 124.434 122.820 -0.272 0.000 2.574 474 A HA 0.636 4.957 4.320 0.002 0.000 0.297 474 A C -1.217 176.137 177.584 -0.384 0.000 1.062 474 A CA -0.621 51.263 52.037 -0.256 0.000 0.686 474 A CB 0.742 19.670 19.000 -0.120 0.000 1.285 474 A HN 0.264 nan 8.150 nan 0.000 0.403 475 F N 1.235 121.088 119.950 -0.161 0.000 2.396 475 F HA 0.616 5.144 4.527 0.002 0.000 0.343 475 F C 1.178 176.863 175.800 -0.192 0.000 1.104 475 F CA 0.379 58.274 58.000 -0.174 0.000 1.161 475 F CB 1.161 40.017 39.000 -0.241 0.000 1.146 475 F HN 0.568 nan 8.300 nan 0.000 0.522 476 R N 0.944 121.450 120.500 0.010 0.000 2.902 476 R HA 0.490 4.831 4.340 0.002 0.000 0.258 476 R C -1.357 174.878 176.300 -0.109 0.000 1.071 476 R CA -1.122 54.939 56.100 -0.065 0.000 1.024 476 R CB 1.454 31.756 30.300 0.004 0.000 1.184 476 R HN 0.453 nan 8.270 nan 0.000 0.492 477 Y N 0.848 121.174 120.300 0.044 0.000 2.307 477 Y HA 0.203 4.754 4.550 0.002 0.000 0.324 477 Y C 0.255 176.161 175.900 0.011 0.000 1.238 477 Y CA -0.150 57.968 58.100 0.030 0.000 1.280 477 Y CB 1.219 39.682 38.460 0.005 0.000 1.248 477 Y HN 0.412 nan 8.280 nan 0.000 0.508 478 Q N 1.015 120.921 119.800 0.176 0.000 2.501 478 Q HA 0.656 4.997 4.340 0.002 0.000 0.288 478 Q C -2.924 173.066 176.000 -0.017 0.000 1.051 478 Q CA -2.492 53.347 55.803 0.061 0.000 0.788 478 Q CB 1.140 29.905 28.738 0.044 0.000 1.469 478 Q HN 0.290 nan 8.270 nan 0.000 0.416 479 P HA 0.068 nan 4.420 nan 0.000 0.269 479 P C -0.991 176.131 177.300 -0.296 0.000 1.217 479 P CA -0.097 62.895 63.100 -0.181 0.000 0.783 479 P CB 0.319 31.916 31.700 -0.170 0.000 0.898 480 D N 2.393 122.486 120.400 -0.512 0.000 2.348 480 D HA 0.042 4.683 4.640 0.002 0.000 0.253 480 D C -1.145 174.573 176.300 -0.971 0.000 1.161 480 D CA -1.302 52.142 54.000 -0.926 0.000 0.876 480 D CB 0.403 40.260 40.800 -1.572 0.000 1.160 480 D HN 0.222 nan 8.370 nan 0.000 0.459 481 P HA -0.127 nan 4.420 nan 0.000 0.217 481 P C 0.579 177.651 177.300 -0.380 0.000 1.148 481 P CA 1.013 63.827 63.100 -0.477 0.000 0.828 481 P CB 0.031 31.428 31.700 -0.505 0.000 0.783 482 W N 0.000 120.910 121.300 -0.649 0.000 2.388 482 W HA 0.000 4.661 4.660 0.002 0.000 0.303 482 W CA 0.000 57.143 57.345 -0.336 0.000 1.226 482 W CB 0.000 29.232 29.460 -0.379 0.000 1.126 482 W HN 0.000 nan 8.180 nan 0.000 0.535