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 3n6b_1_A DATA FIRST_RESID 67 DATA SEQUENCE GPKFPRVKNW ELGSITYDTL CAQSQQDGPC TPRRCLGSLV LPXXXXXXXX DATA SEQUENCE XXXXPAEQLL SQARDFINQY YSSIKRSGSQ AHEERLQEVE AEVASTGTYH DATA SEQUENCE LRESELVFGA KQAWRNAPRC VGRIQWGKLQ VFDARDCSSA QEMFTYICNH DATA SEQUENCE IKYATNRGNL RSAITVFPQR APGRGDFRIW NSQLVRYAGY RQQDGSVRGD DATA SEQUENCE PANVEITELC IQHGWTPGNG RFDVLPLLLQ APDEAPELFV LPPELVLEVP DATA SEQUENCE LEHPTLEWFA ALGLRWYALP AVSNMLLEIG GLEFSAAPFS GWYMSTEIGT DATA SEQUENCE RNLCDPSRYN ILEDVAVCMD LDTRTTSSLW KDKAAVEINL AVLHSFQLAK DATA SEQUENCE VTIVDHHAAT VSFMKHLDNE QKARGGCPAD WAWIVPPISG SLTPVFHQEM DATA SEQUENCE VNYILSPAFR YQPDPW VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 67 G HA2 0.000 nan 3.960 nan 0.000 0.244 67 G HA3 0.000 3.964 3.960 0.007 0.000 0.244 67 G C 0.000 174.840 174.900 -0.099 0.000 0.946 67 G CA 0.000 45.083 45.100 -0.029 0.000 0.502 68 P HA 0.233 nan 4.420 nan 0.000 0.269 68 P C 0.245 177.484 177.300 -0.102 0.000 1.205 68 P CA -0.046 62.908 63.100 -0.243 0.000 0.780 68 P CB 0.565 31.835 31.700 -0.718 0.000 0.858 69 K N 0.617 120.977 120.400 -0.067 0.000 2.504 69 K HA 0.247 4.571 4.320 0.007 0.000 0.199 69 K C -0.379 175.912 176.600 -0.515 0.000 1.028 69 K CA 0.226 56.348 56.287 -0.276 0.000 1.164 69 K CB -0.507 31.774 32.500 -0.366 0.000 0.877 69 K HN 0.309 nan 8.250 nan 0.000 0.508 70 F N -0.404 119.499 119.950 -0.077 0.000 2.654 70 F HA 0.449 4.981 4.527 0.007 0.000 0.334 70 F C -2.122 173.742 175.800 0.107 0.000 1.078 70 F CA -2.991 55.007 58.000 -0.004 0.000 0.986 70 F CB 0.775 39.773 39.000 -0.004 0.000 1.362 70 F HN -0.245 nan 8.300 nan 0.000 0.498 71 P HA 0.258 nan 4.420 nan 0.000 0.281 71 P C -1.061 176.434 177.300 0.325 0.000 1.252 71 P CA -0.570 62.693 63.100 0.271 0.000 0.778 71 P CB 0.789 32.594 31.700 0.175 0.000 0.895 72 R N 2.768 123.405 120.500 0.227 0.000 2.265 72 R HA 0.388 4.733 4.340 0.007 0.000 0.314 72 R C -1.221 175.038 176.300 -0.068 0.000 1.053 72 R CA -0.426 55.639 56.100 -0.058 0.000 0.931 72 R CB 0.405 30.694 30.300 -0.018 0.000 1.024 72 R HN 0.242 nan 8.270 nan 0.000 0.457 73 V N 5.699 125.513 119.914 -0.167 0.000 2.305 73 V HA 0.255 4.379 4.120 0.007 0.000 0.275 73 V C -0.083 175.972 176.094 -0.066 0.000 1.020 73 V CA -0.742 61.534 62.300 -0.041 0.000 0.811 73 V CB 0.989 32.822 31.823 0.016 0.000 1.031 73 V HN 0.732 nan 8.190 nan 0.000 0.439 74 K N 3.533 123.920 120.400 -0.021 0.000 2.098 74 K HA 0.380 4.704 4.320 0.007 0.000 0.261 74 K C -0.142 176.458 176.600 -0.000 0.000 0.987 74 K CA -0.600 55.613 56.287 -0.124 0.000 0.916 74 K CB 0.967 33.263 32.500 -0.341 0.000 1.039 74 K HN 0.637 nan 8.250 nan 0.000 0.455 75 N N 4.032 122.691 118.700 -0.068 0.000 2.626 75 N HA 0.090 4.834 4.740 0.007 0.000 0.242 75 N C -0.394 175.173 175.510 0.095 0.000 1.005 75 N CA -0.394 52.722 53.050 0.110 0.000 0.905 75 N CB 0.351 38.895 38.487 0.095 0.000 1.128 75 N HN 0.651 nan 8.380 nan 0.000 0.512 76 W N 1.838 123.236 121.300 0.165 0.000 2.632 76 W HA -0.008 4.657 4.660 0.007 0.000 0.248 76 W C 1.978 178.569 176.519 0.120 0.000 1.259 76 W CA 0.240 57.678 57.345 0.155 0.000 1.288 76 W CB 0.234 29.814 29.460 0.199 0.000 1.136 76 W HN 0.648 nan 8.180 nan 0.000 0.640 77 E N -0.097 120.249 120.200 0.243 0.000 2.102 77 E HA -0.046 4.309 4.350 0.007 0.000 0.190 77 E C 1.683 178.303 176.600 0.033 0.000 0.971 77 E CA 0.856 57.294 56.400 0.064 0.000 0.821 77 E CB -0.110 29.569 29.700 -0.035 0.000 0.777 77 E HN 0.216 nan 8.360 nan 0.000 0.460 78 L N -1.176 120.066 121.223 0.032 0.000 2.616 78 L HA 0.426 4.770 4.340 0.007 0.000 0.229 78 L C 1.520 178.366 176.870 -0.040 0.000 1.110 78 L CA 0.354 55.193 54.840 -0.001 0.000 0.884 78 L CB 0.823 42.887 42.059 0.009 0.000 1.115 78 L HN 0.354 nan 8.230 nan 0.000 0.481 79 G N 0.271 109.021 108.800 -0.084 0.000 2.212 79 G HA2 -0.356 3.608 3.960 0.007 0.000 0.266 79 G HA3 -0.356 3.608 3.960 0.007 0.000 0.266 79 G C 0.549 175.349 174.900 -0.167 0.000 0.978 79 G CA 0.491 45.493 45.100 -0.163 0.000 0.632 79 G HN 0.498 nan 8.290 nan 0.000 0.537 80 S N 0.316 115.949 115.700 -0.112 0.000 2.573 80 S HA 0.637 5.111 4.470 0.007 0.000 0.277 80 S C 0.165 174.684 174.600 -0.135 0.000 1.346 80 S CA -0.052 58.089 58.200 -0.097 0.000 1.034 80 S CB 1.470 64.638 63.200 -0.054 0.000 0.879 80 S HN 0.617 nan 8.310 nan 0.000 0.528 81 I N 1.596 122.082 120.570 -0.139 0.000 2.828 81 I HA 0.665 4.840 4.170 0.007 0.000 0.302 81 I C 0.109 176.104 176.117 -0.202 0.000 1.101 81 I CA -0.241 60.936 61.300 -0.205 0.000 1.031 81 I CB 1.758 39.605 38.000 -0.254 0.000 1.231 81 I HN 1.120 nan 8.210 nan 0.000 0.427 82 T N 0.847 115.235 114.554 -0.277 0.000 2.840 82 T HA 0.629 4.983 4.350 0.007 0.000 0.317 82 T C -1.427 173.072 174.700 -0.335 0.000 1.401 82 T CA -0.760 61.213 62.100 -0.212 0.000 1.028 82 T CB 1.515 70.332 68.868 -0.084 0.000 1.317 82 T HN 0.249 nan 8.240 nan 0.000 0.495 83 Y N 0.656 120.948 120.300 -0.014 0.000 2.328 83 Y HA 0.461 5.015 4.550 0.007 0.000 0.337 83 Y C 0.173 176.047 175.900 -0.043 0.000 0.966 83 Y CA -0.836 57.261 58.100 -0.004 0.000 1.136 83 Y CB 1.467 39.919 38.460 -0.013 0.000 1.170 83 Y HN 0.707 nan 8.280 nan 0.000 0.470 84 D N 2.165 122.654 120.400 0.150 0.000 2.316 84 D HA 0.036 4.680 4.640 0.007 0.000 0.245 84 D C 0.734 177.045 176.300 0.018 0.000 1.171 84 D CA 0.258 54.304 54.000 0.078 0.000 0.856 84 D CB 1.296 42.175 40.800 0.131 0.000 1.090 84 D HN 0.739 nan 8.370 nan 0.000 0.476 85 T N 1.614 116.093 114.554 -0.126 0.000 3.040 85 T HA -0.010 4.344 4.350 0.007 0.000 0.266 85 T C 1.586 176.215 174.700 -0.118 0.000 1.005 85 T CA -0.264 61.665 62.100 -0.285 0.000 0.906 85 T CB 0.007 68.413 68.868 -0.769 0.000 1.082 85 T HN 0.223 nan 8.240 nan 0.000 0.531 86 L N 2.352 123.529 121.223 -0.077 0.000 2.056 86 L HA 0.116 4.461 4.340 0.007 0.000 0.207 86 L C 2.726 179.498 176.870 -0.163 0.000 1.078 86 L CA 1.834 56.657 54.840 -0.029 0.000 0.749 86 L CB -1.086 41.042 42.059 0.116 0.000 0.901 86 L HN 0.687 nan 8.230 nan 0.000 0.433 87 C N -0.985 117.978 119.300 -0.562 0.000 2.400 87 C HA -0.089 4.376 4.460 0.007 0.000 0.291 87 C C 2.807 177.613 174.990 -0.306 0.000 1.372 87 C CA 0.236 58.674 59.018 -0.967 0.000 1.800 87 C CB -2.346 24.763 27.740 -1.053 0.000 1.869 87 C HN 0.594 nan 8.230 nan 0.000 0.533 88 A N 0.835 123.604 122.820 -0.085 0.000 2.032 88 A HA -0.205 4.119 4.320 0.007 0.000 0.221 88 A C 2.289 179.878 177.584 0.007 0.000 1.165 88 A CA 1.904 53.958 52.037 0.028 0.000 0.645 88 A CB -0.594 18.509 19.000 0.171 0.000 0.807 88 A HN 0.865 nan 8.150 nan 0.000 0.453 89 Q N -0.492 119.309 119.800 0.002 0.000 2.360 89 Q HA 0.113 4.457 4.340 0.007 0.000 0.202 89 Q C 0.589 176.626 176.000 0.062 0.000 0.915 89 Q CA 0.190 56.017 55.803 0.041 0.000 0.943 89 Q CB 0.067 28.841 28.738 0.060 0.000 1.064 89 Q HN 0.434 nan 8.270 nan 0.000 0.511 90 S N 2.885 118.616 115.700 0.052 0.000 3.106 90 S HA -0.034 4.440 4.470 0.007 0.000 0.304 90 S C 0.811 175.453 174.600 0.071 0.000 1.118 90 S CA -0.148 58.114 58.200 0.105 0.000 1.403 90 S CB -0.091 63.186 63.200 0.128 0.000 1.555 90 S HN 0.207 nan 8.310 nan 0.000 0.584 91 Q N 2.956 122.799 119.800 0.071 0.000 2.292 91 Q HA 0.222 4.566 4.340 0.007 0.000 0.247 91 Q C -0.112 175.920 176.000 0.052 0.000 0.911 91 Q CA 0.146 55.982 55.803 0.055 0.000 0.948 91 Q CB -0.071 28.701 28.738 0.056 0.000 1.093 91 Q HN 0.590 nan 8.270 nan 0.000 0.428 92 Q N 0.670 120.505 119.800 0.058 0.000 2.377 92 Q HA 0.325 4.669 4.340 0.007 0.000 0.279 92 Q C -1.594 174.438 176.000 0.054 0.000 1.049 92 Q CA -0.487 55.347 55.803 0.052 0.000 0.825 92 Q CB 2.427 31.199 28.738 0.057 0.000 1.401 92 Q HN 0.163 nan 8.270 nan 0.000 0.404 93 D N 0.133 120.558 120.400 0.041 0.000 2.163 93 D HA 0.580 5.224 4.640 0.007 0.000 0.248 93 D C 0.028 176.351 176.300 0.038 0.000 1.035 93 D CA 0.116 54.139 54.000 0.038 0.000 0.872 93 D CB 1.566 42.382 40.800 0.027 0.000 1.183 93 D HN 0.599 nan 8.370 nan 0.000 0.445 94 G N 0.898 109.724 108.800 0.043 0.000 2.583 94 G HA2 0.416 4.380 3.960 0.007 0.000 0.280 94 G HA3 0.416 4.380 3.960 0.007 0.000 0.280 94 G C -1.619 173.297 174.900 0.026 0.000 1.376 94 G CA -0.668 44.454 45.100 0.036 0.000 1.043 94 G HN 0.472 nan 8.290 nan 0.000 0.538 95 P HA 0.238 nan 4.420 nan 0.000 0.275 95 P C -0.093 177.217 177.300 0.017 0.000 1.310 95 P CA -0.130 62.979 63.100 0.016 0.000 0.904 95 P CB 0.346 32.053 31.700 0.012 0.000 1.381 96 C N 1.449 120.762 119.300 0.022 0.000 2.536 96 C HA 0.590 5.054 4.460 0.007 0.000 0.396 96 C C 1.075 176.074 174.990 0.016 0.000 1.279 96 C CA 0.136 59.165 59.018 0.019 0.000 2.148 96 C CB 0.562 28.317 27.740 0.025 0.000 2.584 96 C HN 0.392 nan 8.230 nan 0.000 0.579 97 T N -0.197 114.364 114.554 0.011 0.000 2.901 97 T HA 0.456 4.810 4.350 0.007 0.000 0.293 97 T C -2.315 172.388 174.700 0.005 0.000 1.084 97 T CA -1.418 60.687 62.100 0.008 0.000 1.008 97 T CB 1.575 70.446 68.868 0.006 0.000 1.170 97 T HN 0.265 nan 8.240 nan 0.000 0.509 98 P HA 0.038 nan 4.420 nan 0.000 0.221 98 P C 1.449 178.748 177.300 -0.001 0.000 1.145 98 P CA 0.722 63.822 63.100 0.001 0.000 0.795 98 P CB 0.156 31.855 31.700 -0.002 0.000 0.775 99 R N -0.781 119.719 120.500 -0.001 0.000 2.075 99 R HA 0.008 4.352 4.340 0.007 0.000 0.226 99 R C 0.814 177.112 176.300 -0.002 0.000 1.114 99 R CA 0.862 56.961 56.100 -0.002 0.000 0.972 99 R CB 0.154 30.454 30.300 -0.001 0.000 0.869 99 R HN 0.158 nan 8.270 nan 0.000 0.437 100 R N -0.479 120.021 120.500 -0.001 0.000 2.668 100 R HA 0.214 4.558 4.340 0.007 0.000 0.272 100 R C -1.672 174.628 176.300 0.001 0.000 1.019 100 R CA -0.799 55.300 56.100 -0.002 0.000 0.894 100 R CB 0.381 30.680 30.300 -0.001 0.000 1.228 100 R HN 0.037 nan 8.270 nan 0.000 0.460 101 C N 3.275 122.574 119.300 -0.001 0.000 2.329 101 C HA 0.664 5.128 4.460 0.007 0.000 0.329 101 C C -0.465 174.528 174.990 0.005 0.000 1.275 101 C CA -0.606 58.413 59.018 0.002 0.000 1.726 101 C CB -0.157 27.580 27.740 -0.005 0.000 2.291 101 C HN 0.666 nan 8.230 nan 0.000 0.514 102 L N 6.309 127.539 121.223 0.012 0.000 3.168 102 L HA 0.367 4.711 4.340 0.007 0.000 0.277 102 L C 1.653 178.538 176.870 0.026 0.000 1.308 102 L CA 0.491 55.341 54.840 0.016 0.000 0.976 102 L CB 0.158 42.225 42.059 0.014 0.000 1.383 102 L HN 1.033 nan 8.230 nan 0.000 0.572 103 G N -0.533 108.285 108.800 0.030 0.000 2.448 103 G HA2 -0.211 3.754 3.960 0.007 0.000 0.218 103 G HA3 -0.211 3.754 3.960 0.007 0.000 0.218 103 G C 1.530 176.477 174.900 0.078 0.000 1.135 103 G CA 1.088 46.217 45.100 0.048 0.000 0.784 103 G HN 0.513 nan 8.290 nan 0.000 0.543 104 S N 0.023 115.766 115.700 0.071 0.000 2.489 104 S HA 0.207 4.682 4.470 0.007 0.000 0.228 104 S C 1.090 175.758 174.600 0.112 0.000 0.995 104 S CA -0.315 57.946 58.200 0.101 0.000 0.934 104 S CB -0.312 62.927 63.200 0.064 0.000 0.771 104 S HN 0.173 nan 8.310 nan 0.000 0.522 105 L N 2.597 123.863 121.223 0.073 0.000 2.418 105 L HA 0.198 4.542 4.340 0.007 0.000 0.274 105 L C 1.509 178.419 176.870 0.066 0.000 1.135 105 L CA -0.638 54.237 54.840 0.058 0.000 0.870 105 L CB 0.709 42.784 42.059 0.026 0.000 1.154 105 L HN 0.026 nan 8.230 nan 0.000 0.462 106 V N 4.029 123.998 119.914 0.091 0.000 2.255 106 V HA -0.207 3.917 4.120 0.007 0.000 0.247 106 V C 0.620 176.695 176.094 -0.031 0.000 1.051 106 V CA 1.477 63.853 62.300 0.126 0.000 1.018 106 V CB -0.670 31.253 31.823 0.168 0.000 0.641 106 V HN 0.682 nan 8.190 nan 0.000 0.445 107 L N -0.660 120.523 121.223 -0.067 0.000 2.362 107 L HA 0.871 5.215 4.340 0.007 0.000 0.275 107 L C -2.404 174.439 176.870 -0.046 0.000 0.998 107 L CA -1.767 53.016 54.840 -0.094 0.000 0.820 107 L CB 0.295 42.257 42.059 -0.161 0.000 1.270 107 L HN -0.022 nan 8.230 nan 0.000 0.415 122 A N 1.225 124.046 122.820 0.002 0.000 4.963 122 A HA -0.414 3.910 4.320 0.007 0.000 0.470 122 A C 1.864 179.458 177.584 0.017 0.000 1.461 122 A CA 2.644 54.687 52.037 0.009 0.000 1.313 122 A CB -1.096 17.909 19.000 0.007 0.000 1.484 122 A HN 0.323 nan 8.150 nan 0.000 0.547 123 E N -1.191 119.019 120.200 0.017 0.000 2.110 123 E HA -0.161 4.194 4.350 0.007 0.000 0.193 123 E C 2.265 178.881 176.600 0.027 0.000 0.988 123 E CA 1.664 58.076 56.400 0.021 0.000 0.804 123 E CB -0.183 29.526 29.700 0.016 0.000 0.745 123 E HN 0.688 nan 8.360 nan 0.000 0.458 124 Q N 0.190 120.005 119.800 0.025 0.000 2.079 124 Q HA -0.094 4.250 4.340 0.007 0.000 0.200 124 Q C 2.151 178.178 176.000 0.044 0.000 0.974 124 Q CA 0.881 56.702 55.803 0.031 0.000 0.840 124 Q CB -0.161 28.591 28.738 0.024 0.000 0.898 124 Q HN 0.348 nan 8.270 nan 0.000 0.430 125 L N 0.458 121.707 121.223 0.042 0.000 2.263 125 L HA -0.207 4.137 4.340 0.007 0.000 0.216 125 L C 2.013 178.950 176.870 0.111 0.000 1.111 125 L CA 0.620 55.496 54.840 0.061 0.000 0.773 125 L CB -0.221 41.859 42.059 0.035 0.000 0.906 125 L HN 0.385 nan 8.230 nan 0.000 0.439 126 L N -0.564 120.712 121.223 0.087 0.000 1.950 126 L HA -0.196 4.149 4.340 0.007 0.000 0.210 126 L C 2.845 179.764 176.870 0.082 0.000 1.079 126 L CA 2.286 57.177 54.840 0.085 0.000 0.754 126 L CB -1.293 40.798 42.059 0.053 0.000 0.889 126 L HN 0.583 nan 8.230 nan 0.000 0.433 127 S N -0.872 114.866 115.700 0.064 0.000 2.423 127 S HA -0.284 4.190 4.470 0.007 0.000 0.238 127 S C 1.735 176.388 174.600 0.089 0.000 1.028 127 S CA 1.502 59.741 58.200 0.064 0.000 1.000 127 S CB -0.485 62.745 63.200 0.050 0.000 0.797 127 S HN 0.561 nan 8.310 nan 0.000 0.487 128 Q N 0.388 120.250 119.800 0.103 0.000 2.172 128 Q HA 0.109 4.453 4.340 0.007 0.000 0.200 128 Q C 2.575 178.689 176.000 0.189 0.000 0.964 128 Q CA 1.265 57.143 55.803 0.125 0.000 0.855 128 Q CB -0.339 28.459 28.738 0.100 0.000 0.918 128 Q HN 0.821 nan 8.270 nan 0.000 0.444 129 A N 0.927 123.870 122.820 0.206 0.000 1.878 129 A HA -0.080 4.244 4.320 0.007 0.000 0.213 129 A C 1.945 179.623 177.584 0.157 0.000 1.192 129 A CA 0.446 52.630 52.037 0.246 0.000 0.619 129 A CB -0.266 18.844 19.000 0.182 0.000 0.837 129 A HN 0.154 nan 8.150 nan 0.000 0.446 130 R N -0.089 120.464 120.500 0.087 0.000 2.159 130 R HA -0.275 4.069 4.340 0.007 0.000 0.249 130 R C 1.969 178.325 176.300 0.094 0.000 1.136 130 R CA 2.156 58.294 56.100 0.063 0.000 0.951 130 R CB -0.649 29.682 30.300 0.053 0.000 0.876 130 R HN 0.717 nan 8.270 nan 0.000 0.440 131 D N -0.205 120.269 120.400 0.123 0.000 2.106 131 D HA -0.227 4.417 4.640 0.007 0.000 0.194 131 D C 1.686 178.090 176.300 0.174 0.000 0.988 131 D CA 1.501 55.584 54.000 0.139 0.000 0.845 131 D CB -0.297 40.594 40.800 0.152 0.000 0.990 131 D HN 0.135 nan 8.370 nan 0.000 0.448 132 F N 0.753 120.761 119.950 0.096 0.000 2.111 132 F HA -0.228 4.302 4.527 0.006 0.000 0.300 132 F C 1.979 177.835 175.800 0.095 0.000 1.088 132 F CA 1.316 59.389 58.000 0.121 0.000 1.243 132 F CB -0.278 38.810 39.000 0.146 0.000 0.996 132 F HN 0.087 nan 8.300 nan 0.000 0.483 133 I N 0.817 121.341 120.570 -0.077 0.000 2.179 133 I HA -0.322 3.852 4.170 0.007 0.000 0.242 133 I C 2.156 178.167 176.117 -0.177 0.000 1.088 133 I CA 1.303 62.497 61.300 -0.177 0.000 1.357 133 I CB -1.806 36.155 38.000 -0.065 0.000 1.051 133 I HN 0.232 nan 8.210 nan 0.000 0.409 134 N N 1.341 119.996 118.700 -0.075 0.000 2.060 134 N HA -0.249 4.495 4.740 0.007 0.000 0.195 134 N C 1.756 177.214 175.510 -0.086 0.000 1.028 134 N CA 1.502 54.546 53.050 -0.010 0.000 0.861 134 N CB -0.496 38.047 38.487 0.093 0.000 1.029 134 N HN 0.578 nan 8.380 nan 0.000 0.428 135 Q N -0.472 119.255 119.800 -0.122 0.000 2.096 135 Q HA -0.190 4.155 4.340 0.007 0.000 0.204 135 Q C 1.876 177.597 176.000 -0.465 0.000 0.982 135 Q CA 1.224 56.941 55.803 -0.142 0.000 0.850 135 Q CB -0.391 28.363 28.738 0.026 0.000 0.901 135 Q HN 0.482 nan 8.270 nan 0.000 0.422 136 Y N 0.560 120.343 120.300 -0.862 0.000 2.089 136 Y HA -0.267 4.286 4.550 0.005 0.000 0.282 136 Y C 1.700 177.141 175.900 -0.766 0.000 1.139 136 Y CA 1.441 58.831 58.100 -1.183 0.000 1.123 136 Y CB -0.686 37.162 38.460 -1.021 0.000 0.980 136 Y HN 0.033 nan 8.280 nan 0.000 0.493 137 Y N 0.051 119.955 120.300 -0.661 0.000 2.639 137 Y HA -0.151 4.404 4.550 0.008 0.000 0.297 137 Y C 2.488 178.155 175.900 -0.387 0.000 1.151 137 Y CA 1.177 58.925 58.100 -0.586 0.000 1.335 137 Y CB -0.146 37.940 38.460 -0.623 0.000 0.994 137 Y HN 0.138 nan 8.280 nan 0.000 0.548 138 S N -1.105 114.445 115.700 -0.250 0.000 2.388 138 S HA -0.160 4.315 4.470 0.007 0.000 0.223 138 S C 2.253 176.745 174.600 -0.180 0.000 1.034 138 S CA 0.970 59.087 58.200 -0.139 0.000 0.963 138 S CB -0.467 62.695 63.200 -0.064 0.000 0.827 138 S HN 0.605 nan 8.310 nan 0.000 0.481 139 S N 3.168 118.698 115.700 -0.283 0.000 2.383 139 S HA -0.135 4.339 4.470 0.007 0.000 0.229 139 S C 1.902 176.362 174.600 -0.233 0.000 1.030 139 S CA 1.426 59.532 58.200 -0.158 0.000 1.002 139 S CB -0.991 62.172 63.200 -0.062 0.000 0.829 139 S HN 0.719 nan 8.310 nan 0.000 0.467 140 I N -2.600 117.699 120.570 -0.451 0.000 3.251 140 I HA 0.215 4.390 4.170 0.007 0.000 0.277 140 I C 0.274 176.269 176.117 -0.205 0.000 1.268 140 I CA 0.185 61.261 61.300 -0.372 0.000 1.449 140 I CB -0.388 37.256 38.000 -0.593 0.000 1.083 140 I HN -0.053 nan 8.210 nan 0.000 0.464 141 K N 1.430 121.735 120.400 -0.158 0.000 3.020 141 K HA -0.169 4.156 4.320 0.007 0.000 0.266 141 K C -0.261 176.316 176.600 -0.038 0.000 1.067 141 K CA 0.612 56.856 56.287 -0.072 0.000 0.780 141 K CB -1.519 30.952 32.500 -0.048 0.000 1.220 141 K HN 0.471 nan 8.250 nan 0.000 0.483 142 R N 0.838 121.318 120.500 -0.034 0.000 4.048 142 R HA 0.146 4.490 4.340 0.007 0.000 0.290 142 R C 0.203 176.614 176.300 0.184 0.000 1.519 142 R CA -0.122 56.016 56.100 0.064 0.000 1.446 142 R CB 0.437 30.784 30.300 0.077 0.000 1.455 142 R HN 0.174 nan 8.270 nan 0.000 0.706 143 S N -1.152 114.629 115.700 0.136 0.000 2.562 143 S HA 0.449 4.923 4.470 0.007 0.000 0.275 143 S C 1.301 175.973 174.600 0.120 0.000 1.281 143 S CA 0.659 58.992 58.200 0.222 0.000 1.045 143 S CB 0.942 64.216 63.200 0.124 0.000 0.962 143 S HN 0.769 nan 8.310 nan 0.000 0.503 144 G N 2.765 111.579 108.800 0.023 0.000 2.220 144 G HA2 -0.319 3.645 3.960 0.007 0.000 0.269 144 G HA3 -0.319 3.645 3.960 0.007 0.000 0.269 144 G C 0.439 175.235 174.900 -0.173 0.000 0.977 144 G CA 0.742 45.697 45.100 -0.241 0.000 0.634 144 G HN 1.532 nan 8.290 nan 0.000 0.539 145 S N -0.050 115.626 115.700 -0.039 0.000 2.634 145 S HA 0.425 4.899 4.470 0.007 0.000 0.254 145 S C 1.579 176.154 174.600 -0.041 0.000 1.299 145 S CA 0.758 58.950 58.200 -0.015 0.000 0.974 145 S CB 0.900 64.129 63.200 0.048 0.000 1.001 145 S HN 0.866 nan 8.310 nan 0.000 0.584 146 Q N 0.088 119.875 119.800 -0.022 0.000 2.354 146 Q HA 0.135 4.479 4.340 0.007 0.000 0.203 146 Q C 1.939 177.923 176.000 -0.026 0.000 0.933 146 Q CA 1.347 57.131 55.803 -0.032 0.000 0.901 146 Q CB -1.130 27.596 28.738 -0.020 0.000 1.007 146 Q HN 0.787 nan 8.270 nan 0.000 0.495 147 A N 1.153 123.977 122.820 0.006 0.000 1.902 147 A HA -0.218 4.106 4.320 0.007 0.000 0.217 147 A C 2.030 179.515 177.584 -0.165 0.000 1.181 147 A CA 1.540 53.599 52.037 0.036 0.000 0.623 147 A CB -1.123 17.988 19.000 0.185 0.000 0.818 147 A HN 0.665 nan 8.150 nan 0.000 0.443 148 H N -0.027 118.708 119.070 -0.558 0.000 2.254 148 H HA -0.172 4.388 4.556 0.008 0.000 0.294 148 H C 2.028 177.045 175.328 -0.519 0.000 1.071 148 H CA 1.909 57.342 56.048 -1.025 0.000 1.228 148 H CB 0.082 29.466 29.762 -0.629 0.000 1.358 148 H HN 0.453 nan 8.280 nan 0.000 0.495 149 E N 0.469 120.620 120.200 -0.081 0.000 2.204 149 E HA -0.159 4.195 4.350 0.007 0.000 0.195 149 E C 2.070 178.632 176.600 -0.063 0.000 0.990 149 E CA 0.962 57.313 56.400 -0.080 0.000 0.821 149 E CB -0.150 29.482 29.700 -0.112 0.000 0.750 149 E HN 0.706 nan 8.360 nan 0.000 0.477 150 E N 0.628 120.791 120.200 -0.062 0.000 2.072 150 E HA -0.144 4.210 4.350 0.007 0.000 0.190 150 E C 2.136 178.716 176.600 -0.033 0.000 0.982 150 E CA 0.730 57.109 56.400 -0.035 0.000 0.803 150 E CB -0.012 29.679 29.700 -0.014 0.000 0.755 150 E HN -0.061 nan 8.360 nan 0.000 0.453 151 R N 0.879 121.346 120.500 -0.055 0.000 2.236 151 R HA -0.032 4.313 4.340 0.007 0.000 0.208 151 R C 1.825 178.085 176.300 -0.065 0.000 1.036 151 R CA 0.621 56.702 56.100 -0.032 0.000 1.001 151 R CB -0.332 29.992 30.300 0.041 0.000 0.896 151 R HN 0.111 nan 8.270 nan 0.000 0.464 152 L N 0.283 121.462 121.223 -0.074 0.000 2.044 152 L HA 0.011 4.356 4.340 0.007 0.000 0.205 152 L C 1.837 178.678 176.870 -0.049 0.000 1.075 152 L CA 1.633 56.440 54.840 -0.054 0.000 0.747 152 L CB -0.230 41.822 42.059 -0.013 0.000 0.903 152 L HN 0.227 nan 8.230 nan 0.000 0.435 153 Q N -0.935 118.842 119.800 -0.038 0.000 2.515 153 Q HA -0.171 4.173 4.340 0.007 0.000 0.214 153 Q C 1.426 177.415 176.000 -0.019 0.000 0.971 153 Q CA 0.541 56.328 55.803 -0.026 0.000 0.952 153 Q CB 0.136 28.860 28.738 -0.023 0.000 0.999 153 Q HN 0.519 nan 8.270 nan 0.000 0.524 154 E N -0.936 119.249 120.200 -0.026 0.000 2.364 154 E HA -0.025 4.329 4.350 0.007 0.000 0.203 154 E C 1.464 178.052 176.600 -0.019 0.000 0.888 154 E CA 0.159 56.552 56.400 -0.011 0.000 0.989 154 E CB 0.594 30.293 29.700 -0.001 0.000 0.985 154 E HN 0.121 nan 8.360 nan 0.000 0.499 155 V N 2.837 122.705 119.914 -0.078 0.000 2.488 155 V HA -0.195 3.929 4.120 0.007 0.000 0.246 155 V C 2.308 178.365 176.094 -0.062 0.000 1.046 155 V CA 2.042 64.245 62.300 -0.162 0.000 1.053 155 V CB -0.317 31.259 31.823 -0.410 0.000 0.679 155 V HN 0.378 nan 8.190 nan 0.000 0.458 156 E N 1.437 121.613 120.200 -0.040 0.000 2.028 156 E HA -0.198 4.156 4.350 0.007 0.000 0.191 156 E C 2.274 178.886 176.600 0.020 0.000 0.988 156 E CA 1.407 57.807 56.400 0.001 0.000 0.799 156 E CB -0.662 29.035 29.700 -0.004 0.000 0.755 156 E HN 0.413 nan 8.360 nan 0.000 0.447 157 A N 2.087 124.915 122.820 0.014 0.000 1.893 157 A HA -0.394 3.931 4.320 0.007 0.000 0.222 157 A C 2.210 179.820 177.584 0.043 0.000 1.309 157 A CA 2.633 54.684 52.037 0.025 0.000 0.681 157 A CB -1.106 17.907 19.000 0.023 0.000 0.842 157 A HN 0.527 nan 8.150 nan 0.000 0.468 158 E N -1.047 119.190 120.200 0.061 0.000 2.028 158 E HA -0.112 4.242 4.350 0.007 0.000 0.191 158 E C 2.032 178.689 176.600 0.095 0.000 0.988 158 E CA 1.418 57.874 56.400 0.094 0.000 0.799 158 E CB -0.154 29.633 29.700 0.144 0.000 0.755 158 E HN 0.344 nan 8.360 nan 0.000 0.447 159 V N 1.295 121.276 119.914 0.111 0.000 2.261 159 V HA -0.276 3.849 4.120 0.007 0.000 0.246 159 V C 2.470 178.600 176.094 0.060 0.000 1.047 159 V CA 1.825 64.186 62.300 0.101 0.000 1.015 159 V CB -0.941 30.967 31.823 0.141 0.000 0.642 159 V HN 0.466 nan 8.190 nan 0.000 0.446 160 A N 0.671 123.520 122.820 0.050 0.000 1.971 160 A HA -0.311 4.013 4.320 0.007 0.000 0.222 160 A C 2.510 180.113 177.584 0.031 0.000 1.182 160 A CA 2.979 55.037 52.037 0.034 0.000 0.649 160 A CB -0.787 18.229 19.000 0.026 0.000 0.818 160 A HN 0.737 nan 8.150 nan 0.000 0.458 161 S N -2.076 113.646 115.700 0.037 0.000 2.458 161 S HA -0.004 4.471 4.470 0.007 0.000 0.223 161 S C 1.416 176.036 174.600 0.033 0.000 1.019 161 S CA 1.508 59.728 58.200 0.034 0.000 0.937 161 S CB -0.384 62.837 63.200 0.036 0.000 0.788 161 S HN 0.979 nan 8.310 nan 0.000 0.511 162 T N -3.749 110.828 114.554 0.038 0.000 3.209 162 T HA 0.525 4.879 4.350 0.007 0.000 0.295 162 T C 1.328 176.037 174.700 0.015 0.000 0.977 162 T CA 0.624 62.742 62.100 0.029 0.000 0.922 162 T CB -0.005 68.886 68.868 0.038 0.000 1.152 162 T HN 1.168 nan 8.240 nan 0.000 0.527 163 G N 0.492 109.303 108.800 0.019 0.000 2.175 163 G HA2 -0.214 3.751 3.960 0.007 0.000 0.265 163 G HA3 -0.214 3.751 3.960 0.007 0.000 0.265 163 G C 0.171 175.062 174.900 -0.015 0.000 0.979 163 G CA 0.692 45.795 45.100 0.006 0.000 0.663 163 G HN 1.135 nan 8.290 nan 0.000 0.533 164 T N -1.301 113.243 114.554 -0.016 0.000 2.802 164 T HA 0.637 4.991 4.350 0.007 0.000 0.311 164 T C -1.084 173.598 174.700 -0.031 0.000 1.405 164 T CA 0.134 62.176 62.100 -0.097 0.000 1.016 164 T CB 1.523 70.270 68.868 -0.200 0.000 1.352 164 T HN 1.352 nan 8.240 nan 0.000 0.498 165 Y N 0.260 120.465 120.300 -0.159 0.000 2.638 165 Y HA 0.812 5.366 4.550 0.006 0.000 0.339 165 Y C -0.920 174.815 175.900 -0.276 0.000 1.084 165 Y CA -1.155 56.866 58.100 -0.132 0.000 1.068 165 Y CB 1.253 39.705 38.460 -0.014 0.000 1.294 165 Y HN 0.609 nan 8.280 nan 0.000 0.480 166 H N 2.008 121.227 119.070 0.248 0.000 2.524 166 H HA 0.466 5.027 4.556 0.007 0.000 0.353 166 H C -0.859 174.675 175.328 0.343 0.000 1.136 166 H CA -0.833 55.307 56.048 0.154 0.000 1.193 166 H CB 2.373 32.193 29.762 0.097 0.000 1.558 166 H HN 0.592 nan 8.280 nan 0.000 0.515 167 L N 2.860 124.315 121.223 0.386 0.000 2.397 167 L HA 0.273 4.617 4.340 0.007 0.000 0.271 167 L C 0.873 177.858 176.870 0.193 0.000 1.148 167 L CA -0.490 54.545 54.840 0.326 0.000 0.825 167 L CB 0.491 42.712 42.059 0.270 0.000 1.117 167 L HN 0.412 nan 8.230 nan 0.000 0.456 168 R N 1.586 122.148 120.500 0.105 0.000 2.784 168 R HA -0.032 4.312 4.340 0.007 0.000 0.266 168 R C 1.158 177.466 176.300 0.014 0.000 1.044 168 R CA -0.462 55.659 56.100 0.036 0.000 1.151 168 R CB 0.510 30.797 30.300 -0.021 0.000 1.037 168 R HN 0.614 nan 8.270 nan 0.000 0.478 169 E N 1.654 121.860 120.200 0.010 0.000 2.268 169 E HA -0.169 4.185 4.350 0.007 0.000 0.195 169 E C 1.032 177.628 176.600 -0.007 0.000 0.995 169 E CA 1.732 58.133 56.400 0.001 0.000 0.836 169 E CB 0.161 29.860 29.700 -0.002 0.000 0.763 169 E HN 0.698 nan 8.360 nan 0.000 0.491 170 S N 0.354 116.043 115.700 -0.018 0.000 2.428 170 S HA -0.107 4.367 4.470 0.007 0.000 0.230 170 S C 1.593 176.198 174.600 0.008 0.000 1.014 170 S CA 1.008 59.217 58.200 0.015 0.000 0.957 170 S CB -0.213 63.016 63.200 0.048 0.000 0.784 170 S HN 0.364 nan 8.310 nan 0.000 0.499 171 E N 1.032 121.134 120.200 -0.163 0.000 2.340 171 E HA 0.221 4.575 4.350 0.007 0.000 0.194 171 E C 1.829 178.559 176.600 0.218 0.000 0.996 171 E CA 0.200 56.500 56.400 -0.166 0.000 0.869 171 E CB -0.285 29.128 29.700 -0.478 0.000 0.835 171 E HN 0.427 nan 8.360 nan 0.000 0.493 172 L N 1.220 122.494 121.223 0.086 0.000 2.046 172 L HA -0.154 4.190 4.340 0.007 0.000 0.208 172 L C 2.119 179.004 176.870 0.025 0.000 1.077 172 L CA 1.366 56.210 54.840 0.005 0.000 0.747 172 L CB -0.203 41.813 42.059 -0.072 0.000 0.896 172 L HN -0.044 nan 8.230 nan 0.000 0.432 173 V N -0.317 119.632 119.914 0.058 0.000 2.261 173 V HA -0.317 3.807 4.120 0.007 0.000 0.246 173 V C 2.343 178.531 176.094 0.157 0.000 1.047 173 V CA 2.266 64.603 62.300 0.062 0.000 1.015 173 V CB -1.099 30.753 31.823 0.049 0.000 0.642 173 V HN 0.582 nan 8.190 nan 0.000 0.446 174 F N 2.037 122.068 119.950 0.136 0.000 2.091 174 F HA -0.153 4.377 4.527 0.005 0.000 0.299 174 F C 2.190 178.131 175.800 0.235 0.000 1.103 174 F CA 2.000 60.134 58.000 0.223 0.000 1.228 174 F CB -0.794 38.399 39.000 0.322 0.000 0.984 174 F HN 0.137 nan 8.300 nan 0.000 0.477 175 G N -0.361 108.681 108.800 0.403 0.000 2.421 175 G HA2 -0.226 3.738 3.960 0.007 0.000 0.216 175 G HA3 -0.226 3.738 3.960 0.007 0.000 0.216 175 G C 1.833 176.685 174.900 -0.080 0.000 1.171 175 G CA 0.936 46.190 45.100 0.256 0.000 0.775 175 G HN 0.651 nan 8.290 nan 0.000 0.543 176 A N 1.070 123.822 122.820 -0.113 0.000 1.873 176 A HA -0.145 4.180 4.320 0.007 0.000 0.218 176 A C 2.312 179.881 177.584 -0.025 0.000 1.193 176 A CA 2.297 54.256 52.037 -0.130 0.000 0.629 176 A CB -0.508 18.434 19.000 -0.097 0.000 0.826 176 A HN 0.399 nan 8.150 nan 0.000 0.447 177 K N -1.327 119.096 120.400 0.039 0.000 2.057 177 K HA -0.187 4.137 4.320 0.007 0.000 0.207 177 K C 2.354 178.990 176.600 0.060 0.000 1.049 177 K CA 1.602 58.013 56.287 0.207 0.000 0.931 177 K CB -0.152 32.523 32.500 0.292 0.000 0.714 177 K HN 0.454 nan 8.250 nan 0.000 0.440 178 Q N 0.350 120.007 119.800 -0.238 0.000 2.226 178 Q HA -0.079 4.265 4.340 0.007 0.000 0.204 178 Q C 1.780 177.651 176.000 -0.214 0.000 0.975 178 Q CA 1.584 57.178 55.803 -0.348 0.000 0.866 178 Q CB -0.078 28.393 28.738 -0.446 0.000 0.915 178 Q HN 0.368 nan 8.270 nan 0.000 0.440 179 A N -1.079 121.617 122.820 -0.206 0.000 1.898 179 A HA -0.139 4.185 4.320 0.007 0.000 0.214 179 A C 1.738 179.281 177.584 -0.067 0.000 1.183 179 A CA 1.068 52.924 52.037 -0.301 0.000 0.622 179 A CB -1.012 17.546 19.000 -0.737 0.000 0.824 179 A HN 0.650 nan 8.150 nan 0.000 0.444 180 W N 1.235 122.480 121.300 -0.093 0.000 2.354 180 W HA -0.160 4.503 4.660 0.005 0.000 0.315 180 W C 2.366 178.868 176.519 -0.029 0.000 1.206 180 W CA 1.679 59.052 57.345 0.046 0.000 1.290 180 W CB -0.695 28.809 29.460 0.074 0.000 1.152 180 W HN 0.362 nan 8.180 nan 0.000 0.489 181 R N 0.356 120.806 120.500 -0.084 0.000 2.091 181 R HA -0.217 4.127 4.340 0.007 0.000 0.238 181 R C 1.907 178.048 176.300 -0.266 0.000 1.136 181 R CA 1.975 57.819 56.100 -0.427 0.000 0.959 181 R CB -0.707 29.065 30.300 -0.880 0.000 0.856 181 R HN 0.102 nan 8.270 nan 0.000 0.437 182 N N 0.641 119.235 118.700 -0.177 0.000 2.309 182 N HA -0.074 4.670 4.740 0.007 0.000 0.182 182 N C -0.009 175.464 175.510 -0.062 0.000 1.018 182 N CA 1.028 54.005 53.050 -0.121 0.000 0.876 182 N CB -0.224 38.199 38.487 -0.107 0.000 0.972 182 N HN 0.237 nan 8.380 nan 0.000 0.434 183 A N 2.368 125.206 122.820 0.030 0.000 2.500 183 A HA 0.156 4.480 4.320 0.007 0.000 0.285 183 A C -1.244 176.353 177.584 0.022 0.000 1.183 183 A CA -0.919 51.163 52.037 0.074 0.000 0.851 183 A CB 0.184 19.313 19.000 0.214 0.000 1.091 183 A HN 0.066 nan 8.150 nan 0.000 0.521 184 P HA -0.064 nan 4.420 nan 0.000 0.239 184 P C 0.548 177.824 177.300 -0.040 0.000 1.184 184 P CA 0.947 64.010 63.100 -0.063 0.000 0.760 184 P CB 0.137 31.761 31.700 -0.127 0.000 0.884 185 R N -1.659 118.816 120.500 -0.041 0.000 2.577 185 R HA 0.263 4.607 4.340 0.007 0.000 0.344 185 R C -0.297 176.051 176.300 0.079 0.000 1.037 185 R CA -0.167 55.928 56.100 -0.008 0.000 1.102 185 R CB 0.057 30.234 30.300 -0.206 0.000 1.313 185 R HN 0.080 nan 8.270 nan 0.000 0.561 186 C N 0.421 119.757 119.300 0.060 0.000 2.356 186 C HA 0.257 4.722 4.460 0.007 0.000 0.324 186 C C 1.847 176.857 174.990 0.032 0.000 1.167 186 C CA -0.694 58.390 59.018 0.111 0.000 1.420 186 C CB 0.588 28.487 27.740 0.265 0.000 2.036 186 C HN 0.348 nan 8.230 nan 0.000 0.435 187 V N 6.070 125.941 119.914 -0.071 0.000 2.594 187 V HA 0.025 4.149 4.120 0.007 0.000 0.253 187 V C 2.266 178.429 176.094 0.115 0.000 1.069 187 V CA 2.824 65.044 62.300 -0.133 0.000 1.082 187 V CB -0.501 31.219 31.823 -0.171 0.000 0.680 187 V HN 1.114 nan 8.190 nan 0.000 0.469 188 G N -0.087 108.790 108.800 0.129 0.000 2.532 188 G HA2 -0.312 3.652 3.960 0.007 0.000 0.222 188 G HA3 -0.312 3.652 3.960 0.007 0.000 0.222 188 G C 1.539 176.443 174.900 0.006 0.000 1.102 188 G CA 0.819 46.015 45.100 0.161 0.000 0.742 188 G HN 0.539 nan 8.290 nan 0.000 0.577 189 R N -0.617 119.756 120.500 -0.212 0.000 2.355 189 R HA -0.022 4.323 4.340 0.007 0.000 0.219 189 R C 2.209 178.120 176.300 -0.647 0.000 1.107 189 R CA 0.470 56.119 56.100 -0.752 0.000 1.021 189 R CB -0.371 29.398 30.300 -0.884 0.000 0.852 189 R HN 0.433 nan 8.270 nan 0.000 0.475 190 I N 1.323 121.706 120.570 -0.311 0.000 2.315 190 I HA -0.303 3.872 4.170 0.007 0.000 0.251 190 I C 1.580 177.658 176.117 -0.066 0.000 1.125 190 I CA 1.719 63.005 61.300 -0.024 0.000 1.392 190 I CB 0.051 38.094 38.000 0.072 0.000 1.065 190 I HN 0.141 nan 8.210 nan 0.000 0.424 191 Q N 0.165 119.867 119.800 -0.163 0.000 2.365 191 Q HA -0.089 4.255 4.340 0.007 0.000 0.203 191 Q C 1.676 177.438 176.000 -0.398 0.000 0.929 191 Q CA 0.408 56.136 55.803 -0.126 0.000 0.948 191 Q CB -0.434 28.395 28.738 0.153 0.000 1.043 191 Q HN 0.826 nan 8.270 nan 0.000 0.505 192 W N 0.168 120.992 121.300 -0.792 0.000 2.313 192 W HA -0.129 4.537 4.660 0.010 0.000 0.293 192 W C 1.022 177.409 176.519 -0.220 0.000 1.216 192 W CA 1.250 58.006 57.345 -0.982 0.000 1.223 192 W CB -1.107 27.864 29.460 -0.815 0.000 1.138 192 W HN 0.098 nan 8.180 nan 0.000 0.535 193 G N 0.867 108.995 108.800 -1.120 0.000 3.088 193 G HA2 -0.084 3.880 3.960 0.007 0.000 0.212 193 G HA3 -0.084 3.880 3.960 0.007 0.000 0.212 193 G C 1.420 176.092 174.900 -0.381 0.000 1.173 193 G CA -0.018 44.455 45.100 -1.044 0.000 0.779 193 G HN 0.318 nan 8.290 nan 0.000 0.540 194 K N -0.065 120.248 120.400 -0.145 0.000 2.413 194 K HA 0.248 4.572 4.320 0.007 0.000 0.204 194 K C 0.227 176.900 176.600 0.122 0.000 1.041 194 K CA -0.621 55.667 56.287 0.002 0.000 1.082 194 K CB 0.224 32.750 32.500 0.043 0.000 0.871 194 K HN 0.218 nan 8.250 nan 0.000 0.535 195 L N 2.502 123.853 121.223 0.213 0.000 2.490 195 L HA 0.063 4.408 4.340 0.007 0.000 0.274 195 L C -0.498 176.378 176.870 0.011 0.000 1.201 195 L CA 0.637 55.580 54.840 0.172 0.000 0.869 195 L CB 0.836 43.070 42.059 0.292 0.000 1.123 195 L HN 0.093 nan 8.230 nan 0.000 0.484 196 Q N 4.252 123.997 119.800 -0.092 0.000 2.357 196 Q HA 0.557 4.901 4.340 0.007 0.000 0.266 196 Q C -1.817 173.867 176.000 -0.526 0.000 1.021 196 Q CA -0.522 55.119 55.803 -0.269 0.000 0.784 196 Q CB 1.526 30.132 28.738 -0.220 0.000 1.243 196 Q HN 0.560 nan 8.270 nan 0.000 0.465 197 V N 5.519 125.145 119.914 -0.480 0.000 2.427 197 V HA 0.496 4.620 4.120 0.007 0.000 0.286 197 V C -0.765 174.986 176.094 -0.572 0.000 1.034 197 V CA -0.434 61.626 62.300 -0.400 0.000 0.893 197 V CB 0.671 32.370 31.823 -0.206 0.000 0.982 197 V HN 0.721 nan 8.190 nan 0.000 0.452 198 F N 2.626 122.426 119.950 -0.249 0.000 2.375 198 F HA 0.372 4.902 4.527 0.004 0.000 0.361 198 F C 0.333 175.945 175.800 -0.313 0.000 1.117 198 F CA -0.865 56.976 58.000 -0.265 0.000 1.037 198 F CB 1.126 39.952 39.000 -0.291 0.000 1.192 198 F HN 0.464 nan 8.300 nan 0.000 0.452 199 D N 2.930 123.259 120.400 -0.119 0.000 2.390 199 D HA 0.439 5.083 4.640 0.007 0.000 0.249 199 D C -0.150 175.935 176.300 -0.357 0.000 1.144 199 D CA 0.138 54.018 54.000 -0.201 0.000 0.880 199 D CB 1.269 41.998 40.800 -0.119 0.000 1.182 199 D HN 0.629 nan 8.370 nan 0.000 0.451 200 A N 4.537 127.022 122.820 -0.558 0.000 2.992 200 A HA 0.210 4.534 4.320 0.007 0.000 0.263 200 A C 1.107 178.400 177.584 -0.484 0.000 0.928 200 A CA -0.498 50.997 52.037 -0.904 0.000 1.061 200 A CB 0.085 18.012 19.000 -1.789 0.000 1.173 200 A HN 0.612 nan 8.150 nan 0.000 0.482 201 R N 0.548 120.908 120.500 -0.233 0.000 2.299 201 R HA -0.042 4.302 4.340 0.007 0.000 0.197 201 R C 1.115 177.395 176.300 -0.033 0.000 0.971 201 R CA 1.030 57.075 56.100 -0.092 0.000 1.030 201 R CB 0.162 30.466 30.300 0.006 0.000 0.932 201 R HN 0.734 nan 8.270 nan 0.000 0.477 202 D N -0.037 120.360 120.400 -0.004 0.000 2.277 202 D HA -0.097 4.548 4.640 0.007 0.000 0.208 202 D C 0.632 177.023 176.300 0.151 0.000 0.962 202 D CA 0.007 54.055 54.000 0.081 0.000 0.865 202 D CB -0.517 40.350 40.800 0.112 0.000 0.939 202 D HN -0.016 nan 8.370 nan 0.000 0.510 203 C N 1.261 120.676 119.300 0.190 0.000 2.641 203 C HA 0.201 4.665 4.460 0.007 0.000 0.412 203 C C 1.924 177.101 174.990 0.312 0.000 1.312 203 C CA 1.036 60.247 59.018 0.322 0.000 1.838 203 C CB -0.135 27.868 27.740 0.438 0.000 2.682 203 C HN 0.604 nan 8.230 nan 0.000 0.627 204 S N 1.475 117.390 115.700 0.358 0.000 2.699 204 S HA 0.128 4.602 4.470 0.007 0.000 0.277 204 S C 0.496 175.245 174.600 0.249 0.000 1.062 204 S CA 0.500 58.904 58.200 0.340 0.000 1.116 204 S CB -0.602 62.726 63.200 0.213 0.000 0.977 204 S HN 1.013 nan 8.310 nan 0.000 0.498 205 S N 1.630 117.448 115.700 0.196 0.000 2.495 205 S HA 0.866 5.340 4.470 0.007 0.000 0.273 205 S C 1.233 175.908 174.600 0.124 0.000 1.156 205 S CA -0.044 58.230 58.200 0.124 0.000 1.032 205 S CB 0.688 63.949 63.200 0.102 0.000 1.160 205 S HN 0.901 nan 8.310 nan 0.000 0.489 206 A N -0.509 122.359 122.820 0.080 0.000 2.013 206 A HA 0.199 4.524 4.320 0.007 0.000 0.204 206 A C 2.155 179.688 177.584 -0.084 0.000 1.262 206 A CA 0.934 52.987 52.037 0.027 0.000 0.800 206 A CB -1.235 17.816 19.000 0.084 0.000 0.909 206 A HN 0.802 nan 8.150 nan 0.000 0.472 207 Q N 0.889 120.719 119.800 0.049 0.000 2.133 207 Q HA -0.250 4.095 4.340 0.007 0.000 0.208 207 Q C 1.740 177.728 176.000 -0.020 0.000 0.991 207 Q CA 2.507 58.321 55.803 0.017 0.000 0.867 207 Q CB -0.386 28.456 28.738 0.174 0.000 0.911 207 Q HN 0.718 nan 8.270 nan 0.000 0.417 208 E N -0.505 119.715 120.200 0.034 0.000 2.023 208 E HA -0.228 4.126 4.350 0.007 0.000 0.196 208 E C 2.022 178.692 176.600 0.117 0.000 1.003 208 E CA 1.661 58.091 56.400 0.050 0.000 0.809 208 E CB -0.234 29.551 29.700 0.142 0.000 0.755 208 E HN 0.500 nan 8.360 nan 0.000 0.449 209 M N -0.186 119.500 119.600 0.142 0.000 2.116 209 M HA -0.246 4.238 4.480 0.007 0.000 0.255 209 M C 2.257 178.589 176.300 0.052 0.000 1.075 209 M CA 1.638 56.992 55.300 0.090 0.000 1.087 209 M CB -0.435 32.023 32.600 -0.236 0.000 1.340 209 M HN 0.206 nan 8.290 nan 0.000 0.402 210 F N 0.997 120.753 119.950 -0.322 0.000 2.259 210 F HA -0.132 4.401 4.527 0.009 0.000 0.298 210 F C 2.428 178.125 175.800 -0.171 0.000 1.088 210 F CA 1.770 59.533 58.000 -0.395 0.000 1.358 210 F CB -0.476 37.974 39.000 -0.917 0.000 1.040 210 F HN 0.179 nan 8.300 nan 0.000 0.505 211 T N -2.231 112.145 114.554 -0.296 0.000 2.770 211 T HA -0.168 4.186 4.350 0.007 0.000 0.258 211 T C 1.849 176.399 174.700 -0.251 0.000 1.039 211 T CA 1.199 63.086 62.100 -0.356 0.000 1.143 211 T CB -1.290 67.442 68.868 -0.227 0.000 0.866 211 T HN 0.251 nan 8.240 nan 0.000 0.428 212 Y N 1.876 122.113 120.300 -0.105 0.000 2.102 212 Y HA -0.092 4.461 4.550 0.004 0.000 0.280 212 Y C 2.416 178.233 175.900 -0.139 0.000 1.178 212 Y CA 0.560 58.604 58.100 -0.093 0.000 1.146 212 Y CB -0.814 37.665 38.460 0.032 0.000 0.968 212 Y HN 0.219 nan 8.280 nan 0.000 0.504 213 I N -1.643 118.982 120.570 0.092 0.000 2.142 213 I HA -0.398 3.776 4.170 0.007 0.000 0.240 213 I C 2.554 178.580 176.117 -0.152 0.000 1.078 213 I CA 1.309 62.587 61.300 -0.037 0.000 1.343 213 I CB -0.643 37.332 38.000 -0.042 0.000 1.046 213 I HN 0.266 nan 8.210 nan 0.000 0.405 214 C N 1.054 120.155 119.300 -0.332 0.000 2.376 214 C HA -0.231 4.233 4.460 0.007 0.000 0.275 214 C C 2.614 177.507 174.990 -0.162 0.000 1.200 214 C CA 1.579 60.411 59.018 -0.310 0.000 1.756 214 C CB -1.587 25.864 27.740 -0.480 0.000 2.050 214 C HN 0.569 nan 8.230 nan 0.000 0.460 215 N N -0.247 118.351 118.700 -0.169 0.000 2.091 215 N HA -0.195 4.549 4.740 0.007 0.000 0.193 215 N C 1.305 176.706 175.510 -0.180 0.000 1.021 215 N CA 1.960 54.918 53.050 -0.154 0.000 0.862 215 N CB -0.856 37.525 38.487 -0.177 0.000 1.018 215 N HN 0.805 nan 8.380 nan 0.000 0.429 216 H N 0.245 119.111 119.070 -0.341 0.000 2.256 216 H HA -0.001 4.561 4.556 0.009 0.000 0.299 216 H C 2.009 177.278 175.328 -0.100 0.000 1.071 216 H CA 1.958 57.785 56.048 -0.369 0.000 1.280 216 H CB -0.250 29.343 29.762 -0.282 0.000 1.370 216 H HN 0.100 nan 8.280 nan 0.000 0.490 217 I N 0.920 121.629 120.570 0.232 0.000 2.113 217 I HA -0.378 3.796 4.170 0.007 0.000 0.242 217 I C 2.572 178.756 176.117 0.111 0.000 1.064 217 I CA 1.736 63.134 61.300 0.163 0.000 1.320 217 I CB -0.423 37.606 38.000 0.047 0.000 1.028 217 I HN 0.355 nan 8.210 nan 0.000 0.406 218 K N 0.030 120.463 120.400 0.054 0.000 2.015 218 K HA -0.313 4.011 4.320 0.007 0.000 0.220 218 K C 2.254 178.916 176.600 0.102 0.000 1.055 218 K CA 2.685 59.001 56.287 0.049 0.000 0.951 218 K CB -0.798 31.710 32.500 0.015 0.000 0.725 218 K HN 0.400 nan 8.250 nan 0.000 0.449 219 Y N 0.648 120.937 120.300 -0.019 0.000 2.145 219 Y HA -0.264 4.288 4.550 0.003 0.000 0.286 219 Y C 2.179 178.111 175.900 0.055 0.000 1.145 219 Y CA 1.718 59.838 58.100 0.032 0.000 1.148 219 Y CB -0.081 38.432 38.460 0.088 0.000 0.981 219 Y HN 0.129 nan 8.280 nan 0.000 0.507 220 A N -0.930 122.136 122.820 0.410 0.000 2.021 220 A HA -0.023 4.301 4.320 0.007 0.000 0.216 220 A C 2.073 179.787 177.584 0.218 0.000 1.163 220 A CA 1.478 53.733 52.037 0.363 0.000 0.676 220 A CB -0.961 18.172 19.000 0.222 0.000 0.818 220 A HN 0.505 nan 8.150 nan 0.000 0.453 221 T N 0.215 114.868 114.554 0.164 0.000 2.737 221 T HA -0.104 4.251 4.350 0.007 0.000 0.265 221 T C 1.070 175.815 174.700 0.075 0.000 1.038 221 T CA 1.247 63.420 62.100 0.121 0.000 1.144 221 T CB -0.398 68.526 68.868 0.093 0.000 0.866 221 T HN 0.608 nan 8.240 nan 0.000 0.434 222 N N 1.285 120.007 118.700 0.037 0.000 2.705 222 N HA -0.258 4.486 4.740 0.007 0.000 0.255 222 N C -0.278 175.224 175.510 -0.014 0.000 1.008 222 N CA 0.491 53.529 53.050 -0.021 0.000 0.742 222 N CB -1.222 37.224 38.487 -0.068 0.000 0.906 222 N HN 0.476 nan 8.380 nan 0.000 0.541 223 R N -2.037 118.461 120.500 -0.003 0.000 3.641 223 R HA -0.213 4.132 4.340 0.007 0.000 0.286 223 R C 1.248 177.539 176.300 -0.015 0.000 1.153 223 R CA 1.274 57.367 56.100 -0.010 0.000 0.775 223 R CB -2.111 28.177 30.300 -0.021 0.000 1.215 223 R HN 1.109 nan 8.270 nan 0.000 0.474 224 G N 0.036 108.837 108.800 0.001 0.000 2.217 224 G HA2 -0.358 3.606 3.960 0.007 0.000 0.246 224 G HA3 -0.358 3.606 3.960 0.007 0.000 0.246 224 G C -0.034 174.859 174.900 -0.011 0.000 0.990 224 G CA 0.268 45.365 45.100 -0.004 0.000 0.627 224 G HN 0.473 nan 8.290 nan 0.000 0.522 225 N N 1.072 119.758 118.700 -0.024 0.000 3.105 225 N HA 0.519 5.263 4.740 0.007 0.000 0.256 225 N C 0.343 175.836 175.510 -0.028 0.000 1.174 225 N CA -0.448 52.570 53.050 -0.053 0.000 1.030 225 N CB -0.209 38.242 38.487 -0.061 0.000 1.305 225 N HN 0.391 nan 8.380 nan 0.000 0.509 226 L N 2.061 123.286 121.223 0.003 0.000 2.380 226 L HA 0.418 4.762 4.340 0.007 0.000 0.273 226 L C 0.668 177.690 176.870 0.253 0.000 1.138 226 L CA -0.413 54.513 54.840 0.143 0.000 0.832 226 L CB 0.763 42.975 42.059 0.255 0.000 1.124 226 L HN 0.272 nan 8.230 nan 0.000 0.454 227 R N 1.451 122.116 120.500 0.275 0.000 2.494 227 R HA 0.409 4.753 4.340 0.007 0.000 0.305 227 R C -0.639 175.865 176.300 0.339 0.000 0.959 227 R CA -0.676 55.631 56.100 0.345 0.000 0.864 227 R CB 1.728 32.201 30.300 0.288 0.000 1.159 227 R HN 0.593 nan 8.270 nan 0.000 0.446 228 S N 1.383 117.254 115.700 0.285 0.000 2.549 228 S HA 0.460 4.934 4.470 0.007 0.000 0.283 228 S C -0.108 174.508 174.600 0.026 0.000 1.320 228 S CA -0.536 57.705 58.200 0.067 0.000 1.058 228 S CB 1.196 64.352 63.200 -0.074 0.000 0.882 228 S HN 0.737 nan 8.310 nan 0.000 0.498 229 A N 2.422 125.211 122.820 -0.050 0.000 2.604 229 A HA 0.815 5.139 4.320 0.007 0.000 0.295 229 A C -1.153 176.422 177.584 -0.016 0.000 1.067 229 A CA -0.722 51.236 52.037 -0.132 0.000 0.683 229 A CB 1.203 20.054 19.000 -0.249 0.000 1.281 229 A HN 0.836 nan 8.150 nan 0.000 0.407 230 I N 0.157 120.746 120.570 0.032 0.000 2.865 230 I HA 0.714 4.888 4.170 0.007 0.000 0.302 230 I C -0.944 175.309 176.117 0.226 0.000 1.140 230 I CA -0.218 61.206 61.300 0.208 0.000 1.021 230 I CB 2.509 40.573 38.000 0.107 0.000 1.233 230 I HN 0.606 nan 8.210 nan 0.000 0.427 231 T N 5.440 120.125 114.554 0.219 0.000 2.812 231 T HA 0.504 4.858 4.350 0.007 0.000 0.282 231 T C -1.055 173.490 174.700 -0.257 0.000 0.990 231 T CA -0.347 61.734 62.100 -0.031 0.000 0.960 231 T CB 1.572 70.395 68.868 -0.076 0.000 0.948 231 T HN 0.262 nan 8.240 nan 0.000 0.438 232 V N 4.803 124.483 119.914 -0.390 0.000 2.370 232 V HA 0.549 4.674 4.120 0.007 0.000 0.283 232 V C -0.657 175.159 176.094 -0.464 0.000 1.023 232 V CA -0.866 61.230 62.300 -0.341 0.000 0.857 232 V CB 0.419 32.038 31.823 -0.339 0.000 0.985 232 V HN 0.731 nan 8.190 nan 0.000 0.443 233 F N 4.902 124.799 119.950 -0.089 0.000 2.397 233 F HA 0.575 5.107 4.527 0.009 0.000 0.331 233 F C -1.902 173.768 175.800 -0.216 0.000 1.090 233 F CA -2.692 55.163 58.000 -0.241 0.000 1.065 233 F CB 0.909 39.744 39.000 -0.275 0.000 1.184 233 F HN 0.304 nan 8.300 nan 0.000 0.499 234 P HA -0.067 nan 4.420 nan 0.000 0.266 234 P C -0.532 176.686 177.300 -0.136 0.000 1.180 234 P CA -0.008 62.962 63.100 -0.218 0.000 0.765 234 P CB 0.363 31.840 31.700 -0.372 0.000 0.806 235 Q N 3.133 122.798 119.800 -0.224 0.000 2.335 235 Q HA 0.210 4.554 4.340 0.007 0.000 0.180 235 Q C 0.369 176.267 176.000 -0.170 0.000 1.101 235 Q CA -0.379 55.164 55.803 -0.433 0.000 1.165 235 Q CB 0.386 28.595 28.738 -0.883 0.000 1.220 235 Q HN 0.335 nan 8.270 nan 0.000 0.626 236 R N -0.885 119.490 120.500 -0.207 0.000 2.726 236 R HA 0.501 4.846 4.340 0.007 0.000 0.272 236 R C -1.001 175.233 176.300 -0.110 0.000 1.097 236 R CA 0.422 56.462 56.100 -0.100 0.000 1.198 236 R CB 0.564 30.800 30.300 -0.106 0.000 1.114 236 R HN 0.718 nan 8.270 nan 0.000 0.550 237 A N 2.078 124.862 122.820 -0.060 0.000 2.569 237 A HA 0.537 4.861 4.320 0.007 0.000 0.290 237 A C -2.557 175.000 177.584 -0.045 0.000 1.136 237 A CA -1.521 50.481 52.037 -0.058 0.000 0.710 237 A CB 1.381 20.371 19.000 -0.017 0.000 1.303 237 A HN 0.650 nan 8.150 nan 0.000 0.413 238 P HA 0.292 nan 4.420 nan 0.000 0.266 238 P C 0.636 177.928 177.300 -0.014 0.000 1.215 238 P CA 1.355 64.439 63.100 -0.026 0.000 0.763 238 P CB -0.006 31.681 31.700 -0.022 0.000 0.806 239 G N 3.697 112.490 108.800 -0.011 0.000 2.318 239 G HA2 -0.195 3.770 3.960 0.007 0.000 0.218 239 G HA3 -0.195 3.770 3.960 0.007 0.000 0.218 239 G C 0.016 174.915 174.900 -0.001 0.000 0.329 239 G CA -0.003 45.094 45.100 -0.005 0.000 1.034 239 G HN 0.859 nan 8.290 nan 0.000 0.438 240 R N 1.979 122.479 120.500 -0.001 0.000 3.325 240 R HA 0.324 4.668 4.340 0.007 0.000 0.296 240 R C 0.517 176.814 176.300 -0.005 0.000 1.157 240 R CA 0.039 56.140 56.100 0.001 0.000 1.156 240 R CB -0.086 30.223 30.300 0.015 0.000 1.293 240 R HN 1.539 nan 8.270 nan 0.000 0.405 241 G N 3.456 112.243 108.800 -0.023 0.000 2.168 241 G HA2 -0.160 3.804 3.960 0.007 0.000 0.240 241 G HA3 -0.160 3.804 3.960 0.007 0.000 0.240 241 G C -0.013 174.861 174.900 -0.043 0.000 1.080 241 G CA 0.183 45.260 45.100 -0.037 0.000 0.877 241 G HN 0.603 nan 8.290 nan 0.000 0.446 242 D N 0.599 120.998 120.400 -0.001 0.000 2.378 242 D HA 0.229 4.874 4.640 0.007 0.000 0.238 242 D C 0.472 176.784 176.300 0.021 0.000 1.180 242 D CA 0.266 54.302 54.000 0.059 0.000 0.895 242 D CB 0.316 41.154 40.800 0.063 0.000 1.192 242 D HN 0.182 nan 8.370 nan 0.000 0.438 243 F N 1.494 121.458 119.950 0.023 0.000 2.412 243 F HA 0.361 4.893 4.527 0.008 0.000 0.348 243 F C 0.970 176.784 175.800 0.023 0.000 1.102 243 F CA 0.126 58.129 58.000 0.005 0.000 1.196 243 F CB 0.648 39.646 39.000 -0.003 0.000 1.144 243 F HN -0.142 nan 8.300 nan 0.000 0.541 244 R N 3.902 124.502 120.500 0.167 0.000 2.566 244 R HA 0.435 4.780 4.340 0.007 0.000 0.271 244 R C -1.369 175.052 176.300 0.201 0.000 1.071 244 R CA -0.680 55.532 56.100 0.186 0.000 0.915 244 R CB 2.098 32.535 30.300 0.227 0.000 1.228 244 R HN 0.610 nan 8.270 nan 0.000 0.449 245 I N 2.329 122.997 120.570 0.164 0.000 2.304 245 I HA 0.152 4.326 4.170 0.007 0.000 0.291 245 I C 0.663 176.949 176.117 0.281 0.000 1.018 245 I CA -0.483 60.912 61.300 0.158 0.000 1.260 245 I CB 0.882 38.917 38.000 0.058 0.000 1.390 245 I HN 0.511 nan 8.210 nan 0.000 0.475 246 W N 3.769 125.076 121.300 0.012 0.000 2.379 246 W HA -0.087 4.577 4.660 0.007 0.000 0.307 246 W C 1.029 177.598 176.519 0.082 0.000 1.200 246 W CA 0.250 57.643 57.345 0.080 0.000 1.297 246 W CB -0.815 28.701 29.460 0.093 0.000 1.140 246 W HN 0.421 nan 8.180 nan 0.000 0.507 247 N N 0.384 119.226 118.700 0.238 0.000 2.356 247 N HA -0.032 4.712 4.740 0.007 0.000 0.252 247 N C 1.341 176.891 175.510 0.066 0.000 1.241 247 N CA 0.946 54.063 53.050 0.111 0.000 0.861 247 N CB 0.749 39.250 38.487 0.023 0.000 1.075 247 N HN -0.043 nan 8.380 nan 0.000 0.461 248 S N 1.869 117.603 115.700 0.058 0.000 2.357 248 S HA -0.081 4.393 4.470 0.007 0.000 0.221 248 S C 0.500 175.088 174.600 -0.019 0.000 1.031 248 S CA 0.702 58.924 58.200 0.038 0.000 0.982 248 S CB 0.038 63.290 63.200 0.086 0.000 0.853 248 S HN 0.621 nan 8.310 nan 0.000 0.458 249 Q N -0.318 119.463 119.800 -0.031 0.000 2.306 249 Q HA 0.525 4.870 4.340 0.007 0.000 0.269 249 Q C 0.381 176.309 176.000 -0.120 0.000 1.053 249 Q CA -0.540 55.214 55.803 -0.083 0.000 0.879 249 Q CB 1.610 30.334 28.738 -0.023 0.000 1.344 249 Q HN 0.225 nan 8.270 nan 0.000 0.464 250 L N 0.252 121.383 121.223 -0.154 0.000 2.552 250 L HA 0.093 4.437 4.340 0.007 0.000 0.227 250 L C -0.123 176.618 176.870 -0.215 0.000 1.146 250 L CA 0.296 55.040 54.840 -0.160 0.000 0.858 250 L CB 0.376 42.333 42.059 -0.171 0.000 0.969 250 L HN 0.213 nan 8.230 nan 0.000 0.451 251 V N 0.204 119.929 119.914 -0.315 0.000 2.559 251 V HA 0.433 4.557 4.120 0.007 0.000 0.289 251 V C -0.494 175.076 176.094 -0.874 0.000 1.036 251 V CA -0.667 61.266 62.300 -0.612 0.000 0.887 251 V CB 1.789 33.179 31.823 -0.722 0.000 1.022 251 V HN 0.158 nan 8.190 nan 0.000 0.442 252 R N 2.727 122.815 120.500 -0.686 0.000 2.566 252 R HA 0.498 4.842 4.340 0.007 0.000 0.271 252 R C -1.732 174.317 176.300 -0.417 0.000 1.071 252 R CA -0.821 54.955 56.100 -0.540 0.000 0.915 252 R CB 2.685 32.877 30.300 -0.181 0.000 1.228 252 R HN 0.592 nan 8.270 nan 0.000 0.449 253 Y N 0.820 121.007 120.300 -0.187 0.000 2.336 253 Y HA 0.275 4.829 4.550 0.007 0.000 0.331 253 Y C 1.073 176.877 175.900 -0.160 0.000 1.211 253 Y CA -0.184 57.831 58.100 -0.141 0.000 1.346 253 Y CB 0.690 39.115 38.460 -0.059 0.000 1.271 253 Y HN 0.626 nan 8.280 nan 0.000 0.538 254 A N 1.693 124.498 122.820 -0.025 0.000 2.511 254 A HA 0.461 4.785 4.320 0.007 0.000 0.242 254 A C 0.715 178.045 177.584 -0.424 0.000 1.069 254 A CA 0.295 52.191 52.037 -0.234 0.000 0.763 254 A CB -0.433 18.385 19.000 -0.303 0.000 1.001 254 A HN 0.955 nan 8.150 nan 0.000 0.498 255 G N 1.834 110.437 108.800 -0.328 0.000 2.788 255 G HA2 0.521 4.486 3.960 0.007 0.000 0.327 255 G HA3 0.521 4.486 3.960 0.007 0.000 0.327 255 G C -0.909 173.893 174.900 -0.164 0.000 1.249 255 G CA -0.291 44.643 45.100 -0.276 0.000 1.063 255 G HN 0.534 nan 8.290 nan 0.000 0.497 256 Y N 1.117 121.425 120.300 0.013 0.000 2.404 256 Y HA 0.349 4.903 4.550 0.007 0.000 0.344 256 Y C 1.070 176.967 175.900 -0.005 0.000 0.995 256 Y CA -1.319 56.789 58.100 0.014 0.000 1.201 256 Y CB 0.933 39.401 38.460 0.013 0.000 1.151 256 Y HN 0.498 nan 8.280 nan 0.000 0.517 257 R N 4.108 124.692 120.500 0.140 0.000 2.399 257 R HA 0.055 4.399 4.340 0.007 0.000 0.324 257 R C -0.239 176.100 176.300 0.065 0.000 1.030 257 R CA -0.429 55.716 56.100 0.074 0.000 0.984 257 R CB 0.275 30.606 30.300 0.052 0.000 0.961 257 R HN 0.613 nan 8.270 nan 0.000 0.433 258 Q N 2.811 122.641 119.800 0.051 0.000 2.492 258 Q HA -0.042 4.302 4.340 0.007 0.000 0.238 258 Q C 0.134 176.145 176.000 0.018 0.000 1.045 258 Q CA 0.036 55.857 55.803 0.030 0.000 0.934 258 Q CB 0.670 29.424 28.738 0.026 0.000 1.276 258 Q HN 0.584 nan 8.270 nan 0.000 0.521 259 Q N 0.656 120.461 119.800 0.007 0.000 2.246 259 Q HA 0.002 4.346 4.340 0.007 0.000 0.202 259 Q C -0.122 175.880 176.000 0.004 0.000 0.883 259 Q CA 0.206 56.011 55.803 0.004 0.000 0.952 259 Q CB 0.403 29.139 28.738 -0.002 0.000 1.078 259 Q HN 0.533 nan 8.270 nan 0.000 0.493 260 D N -2.323 118.080 120.400 0.006 0.000 2.358 260 D HA 0.145 4.789 4.640 0.007 0.000 0.224 260 D C 0.916 177.221 176.300 0.008 0.000 1.123 260 D CA 0.510 54.513 54.000 0.005 0.000 0.833 260 D CB 0.478 41.281 40.800 0.005 0.000 0.946 260 D HN 0.245 nan 8.370 nan 0.000 0.505 261 G N 1.184 109.990 108.800 0.009 0.000 2.317 261 G HA2 -0.340 3.624 3.960 0.007 0.000 0.227 261 G HA3 -0.340 3.624 3.960 0.007 0.000 0.227 261 G C 0.643 175.550 174.900 0.012 0.000 1.042 261 G CA 0.342 45.449 45.100 0.010 0.000 0.623 261 G HN 0.675 nan 8.290 nan 0.000 0.509 262 S N -0.357 115.351 115.700 0.012 0.000 2.652 262 S HA 0.777 5.251 4.470 0.007 0.000 0.267 262 S C 0.180 174.787 174.600 0.012 0.000 1.201 262 S CA 0.129 58.335 58.200 0.011 0.000 0.996 262 S CB 1.971 65.178 63.200 0.012 0.000 1.054 262 S HN 1.364 nan 8.310 nan 0.000 0.561 263 V N -0.172 119.743 119.914 0.001 0.000 2.914 263 V HA 0.650 4.774 4.120 0.007 0.000 0.314 263 V C -0.275 175.812 176.094 -0.012 0.000 1.084 263 V CA -1.023 61.274 62.300 -0.005 0.000 0.963 263 V CB 1.621 33.418 31.823 -0.043 0.000 1.025 263 V HN 0.948 nan 8.190 nan 0.000 0.432 264 R N 1.002 121.510 120.500 0.013 0.000 2.393 264 R HA 0.665 5.009 4.340 0.007 0.000 0.315 264 R C 0.335 176.572 176.300 -0.105 0.000 0.952 264 R CA 0.762 56.870 56.100 0.013 0.000 0.842 264 R CB 1.333 31.715 30.300 0.138 0.000 1.163 264 R HN 1.415 nan 8.270 nan 0.000 0.450 265 G N 2.756 111.423 108.800 -0.222 0.000 2.482 265 G HA2 -0.246 3.718 3.960 0.007 0.000 0.214 265 G HA3 -0.246 3.718 3.960 0.007 0.000 0.214 265 G C -1.285 173.150 174.900 -0.775 0.000 1.271 265 G CA -0.264 44.587 45.100 -0.415 0.000 0.944 265 G HN 0.599 nan 8.290 nan 0.000 0.568 266 D N 1.593 121.625 120.400 -0.614 0.000 2.339 266 D HA 0.533 5.177 4.640 0.007 0.000 0.241 266 D C -1.129 175.016 176.300 -0.258 0.000 1.183 266 D CA -1.913 51.763 54.000 -0.541 0.000 0.859 266 D CB 1.364 42.160 40.800 -0.006 0.000 1.067 266 D HN 0.014 nan 8.370 nan 0.000 0.484 267 P HA 0.039 nan 4.420 nan 0.000 0.237 267 P C 0.786 178.068 177.300 -0.031 0.000 1.178 267 P CA 0.374 63.409 63.100 -0.108 0.000 0.766 267 P CB 0.327 31.972 31.700 -0.092 0.000 0.876 268 A N 0.321 123.140 122.820 -0.002 0.000 1.969 268 A HA -0.138 4.186 4.320 0.007 0.000 0.218 268 A C 1.585 179.206 177.584 0.062 0.000 1.169 268 A CA 1.444 53.516 52.037 0.058 0.000 0.635 268 A CB -0.858 18.210 19.000 0.113 0.000 0.810 268 A HN 0.149 nan 8.150 nan 0.000 0.445 269 N N -0.281 118.439 118.700 0.033 0.000 2.273 269 N HA 0.174 4.919 4.740 0.007 0.000 0.231 269 N C 1.009 176.530 175.510 0.019 0.000 1.134 269 N CA 0.099 53.170 53.050 0.035 0.000 0.856 269 N CB 0.583 39.078 38.487 0.013 0.000 1.068 269 N HN 0.188 nan 8.380 nan 0.000 0.510 270 V N 0.914 120.839 119.914 0.018 0.000 2.255 270 V HA -0.257 3.868 4.120 0.007 0.000 0.247 270 V C 2.415 178.527 176.094 0.029 0.000 1.051 270 V CA 1.906 64.217 62.300 0.019 0.000 1.018 270 V CB -0.250 31.585 31.823 0.021 0.000 0.641 270 V HN 0.367 nan 8.190 nan 0.000 0.445 271 E N -0.463 119.758 120.200 0.035 0.000 2.110 271 E HA -0.236 4.119 4.350 0.007 0.000 0.193 271 E C 2.017 178.578 176.600 -0.064 0.000 0.988 271 E CA 1.516 57.910 56.400 -0.009 0.000 0.804 271 E CB -0.144 29.590 29.700 0.057 0.000 0.745 271 E HN 0.534 nan 8.360 nan 0.000 0.458 272 I N 0.335 120.908 120.570 0.005 0.000 2.500 272 I HA -0.149 4.025 4.170 0.007 0.000 0.252 272 I C 1.854 177.991 176.117 0.034 0.000 1.142 272 I CA 1.390 62.699 61.300 0.014 0.000 1.451 272 I CB -0.298 37.752 38.000 0.082 0.000 1.093 272 I HN 0.094 nan 8.210 nan 0.000 0.430 273 T N -0.491 114.094 114.554 0.051 0.000 2.777 273 T HA -0.146 4.208 4.350 0.007 0.000 0.266 273 T C 1.780 176.573 174.700 0.156 0.000 1.040 273 T CA 1.549 63.724 62.100 0.125 0.000 1.141 273 T CB -0.361 68.581 68.868 0.123 0.000 0.868 273 T HN 0.387 nan 8.240 nan 0.000 0.444 274 E N 0.961 121.211 120.200 0.084 0.000 2.038 274 E HA -0.028 4.326 4.350 0.007 0.000 0.195 274 E C 1.983 178.616 176.600 0.055 0.000 1.000 274 E CA 0.842 57.279 56.400 0.061 0.000 0.803 274 E CB -0.371 29.334 29.700 0.008 0.000 0.750 274 E HN 0.380 nan 8.360 nan 0.000 0.448 275 L N 0.083 121.308 121.223 0.005 0.000 2.549 275 L HA -0.190 4.154 4.340 0.007 0.000 0.230 275 L C 1.871 178.840 176.870 0.164 0.000 1.162 275 L CA 0.206 55.071 54.840 0.042 0.000 0.834 275 L CB -0.084 41.934 42.059 -0.068 0.000 0.947 275 L HN 0.374 nan 8.230 nan 0.000 0.452 276 C N -1.061 118.336 119.300 0.161 0.000 2.525 276 C HA 0.102 4.567 4.460 0.007 0.000 0.291 276 C C 2.515 177.682 174.990 0.296 0.000 1.351 276 C CA -0.271 58.871 59.018 0.206 0.000 1.771 276 C CB -0.035 27.820 27.740 0.192 0.000 2.177 276 C HN 0.414 nan 8.230 nan 0.000 0.510 277 I N 0.756 121.483 120.570 0.262 0.000 2.202 277 I HA -0.218 3.956 4.170 0.007 0.000 0.242 277 I C 2.391 178.560 176.117 0.087 0.000 1.091 277 I CA 1.381 62.775 61.300 0.155 0.000 1.368 277 I CB -0.510 37.542 38.000 0.088 0.000 1.058 277 I HN 0.308 nan 8.210 nan 0.000 0.410 278 Q N -0.346 119.499 119.800 0.076 0.000 2.528 278 Q HA -0.248 4.096 4.340 0.007 0.000 0.217 278 Q C 0.968 176.921 176.000 -0.078 0.000 0.988 278 Q CA 1.356 57.161 55.803 0.003 0.000 0.900 278 Q CB -0.141 28.605 28.738 0.012 0.000 0.947 278 Q HN 0.589 nan 8.270 nan 0.000 0.502 279 H N -2.961 116.108 119.070 -0.002 0.000 2.923 279 H HA 0.273 4.833 4.556 0.007 0.000 0.268 279 H C 0.749 176.066 175.328 -0.019 0.000 1.148 279 H CA 0.452 56.480 56.048 -0.033 0.000 1.146 279 H CB 1.445 31.168 29.762 -0.066 0.000 1.607 279 H HN 0.235 nan 8.280 nan 0.000 0.566 280 G N 0.107 108.962 108.800 0.093 0.000 2.176 280 G HA2 -0.269 3.695 3.960 0.007 0.000 0.232 280 G HA3 -0.269 3.695 3.960 0.007 0.000 0.232 280 G C 0.005 174.969 174.900 0.106 0.000 0.986 280 G CA -0.037 45.094 45.100 0.051 0.000 0.643 280 G HN 0.329 nan 8.290 nan 0.000 0.522 281 W N 3.562 124.851 121.300 -0.018 0.000 2.210 281 W HA 0.523 5.188 4.660 0.008 0.000 0.330 281 W C 0.914 177.428 176.519 -0.009 0.000 1.334 281 W CA 0.470 57.803 57.345 -0.019 0.000 1.227 281 W CB 0.529 29.986 29.460 -0.005 0.000 1.178 281 W HN 0.446 nan 8.180 nan 0.000 0.560 282 T N 6.934 121.119 114.554 -0.616 0.000 2.728 282 T HA 0.357 4.711 4.350 0.007 0.000 0.296 282 T C -2.211 171.630 174.700 -1.431 0.000 0.940 282 T CA -1.773 59.903 62.100 -0.706 0.000 1.013 282 T CB 0.907 69.541 68.868 -0.390 0.000 0.912 282 T HN 0.309 nan 8.240 nan 0.000 0.484 283 P HA 0.274 nan 4.420 nan 0.000 0.272 283 P C 0.616 177.476 177.300 -0.733 0.000 1.223 283 P CA -0.101 62.183 63.100 -1.360 0.000 0.784 283 P CB 0.638 31.956 31.700 -0.638 0.000 0.923 284 G N 0.958 109.559 108.800 -0.332 0.000 2.543 284 G HA2 0.169 4.134 3.960 0.007 0.000 0.290 284 G HA3 0.169 4.134 3.960 0.007 0.000 0.290 284 G C 0.196 174.953 174.900 -0.238 0.000 1.310 284 G CA -0.622 44.436 45.100 -0.070 0.000 1.025 284 G HN 0.618 nan 8.290 nan 0.000 0.502 285 N N -1.505 117.150 118.700 -0.075 0.000 2.160 285 N HA 0.194 4.938 4.740 0.007 0.000 0.226 285 N C 1.090 176.690 175.510 0.150 0.000 1.256 285 N CA -0.192 52.782 53.050 -0.127 0.000 0.890 285 N CB 0.892 39.280 38.487 -0.164 0.000 1.116 285 N HN 0.567 nan 8.380 nan 0.000 0.517 286 G N 0.138 109.093 108.800 0.258 0.000 2.486 286 G HA2 0.040 4.004 3.960 0.007 0.000 0.272 286 G HA3 0.040 4.004 3.960 0.007 0.000 0.272 286 G C 0.505 175.564 174.900 0.263 0.000 1.426 286 G CA -0.123 45.122 45.100 0.242 0.000 1.058 286 G HN 0.138 nan 8.290 nan 0.000 0.531 287 R N -2.047 118.573 120.500 0.201 0.000 2.335 287 R HA 0.285 4.629 4.340 0.007 0.000 0.210 287 R C 0.133 176.212 176.300 -0.369 0.000 0.892 287 R CA 0.044 56.146 56.100 0.003 0.000 1.048 287 R CB 0.218 30.563 30.300 0.076 0.000 1.067 287 R HN 0.375 nan 8.270 nan 0.000 0.524 288 F N 0.422 120.335 119.950 -0.061 0.000 2.810 288 F HA 0.273 4.804 4.527 0.007 0.000 0.353 288 F C -0.941 174.844 175.800 -0.024 0.000 1.227 288 F CA -1.046 56.716 58.000 -0.397 0.000 1.210 288 F CB 0.735 39.414 39.000 -0.535 0.000 1.039 288 F HN -0.192 nan 8.300 nan 0.000 0.509 289 D N 0.942 121.490 120.400 0.247 0.000 2.351 289 D HA 0.232 4.876 4.640 0.007 0.000 0.251 289 D C 0.055 176.547 176.300 0.320 0.000 1.137 289 D CA 0.013 54.213 54.000 0.333 0.000 0.879 289 D CB 1.569 42.633 40.800 0.440 0.000 1.181 289 D HN -0.138 nan 8.370 nan 0.000 0.448 290 V N 3.631 123.684 119.914 0.232 0.000 2.470 290 V HA 0.026 4.150 4.120 0.007 0.000 0.276 290 V C 0.821 176.812 176.094 -0.172 0.000 1.040 290 V CA -0.582 61.729 62.300 0.018 0.000 1.008 290 V CB 0.135 31.932 31.823 -0.044 0.000 0.990 290 V HN 0.424 nan 8.190 nan 0.000 0.477 291 L N 8.491 129.549 121.223 -0.275 0.000 2.514 291 L HA 0.151 4.495 4.340 0.007 0.000 0.280 291 L C -1.546 175.005 176.870 -0.532 0.000 1.223 291 L CA -1.005 53.549 54.840 -0.477 0.000 0.864 291 L CB 0.397 42.267 42.059 -0.315 0.000 1.118 291 L HN 0.484 nan 8.230 nan 0.000 0.494 292 P HA 0.116 nan 4.420 nan 0.000 0.274 292 P C -0.918 176.183 177.300 -0.330 0.000 1.246 292 P CA -0.632 62.108 63.100 -0.600 0.000 0.795 292 P CB 1.095 32.262 31.700 -0.888 0.000 1.006 293 L N 2.074 123.190 121.223 -0.178 0.000 2.275 293 L HA 0.329 4.673 4.340 0.007 0.000 0.288 293 L C -0.407 176.441 176.870 -0.037 0.000 1.046 293 L CA -0.616 54.186 54.840 -0.064 0.000 0.805 293 L CB 0.467 42.557 42.059 0.051 0.000 1.193 293 L HN 0.217 nan 8.230 nan 0.000 0.426 294 L N 6.088 127.278 121.223 -0.055 0.000 2.287 294 L HA 0.569 4.914 4.340 0.007 0.000 0.287 294 L C -1.010 175.797 176.870 -0.105 0.000 1.022 294 L CA -0.077 54.679 54.840 -0.140 0.000 0.814 294 L CB 1.063 43.018 42.059 -0.172 0.000 1.217 294 L HN 0.441 nan 8.230 nan 0.000 0.420 295 L N 4.738 125.881 121.223 -0.133 0.000 2.441 295 L HA 0.482 4.827 4.340 0.007 0.000 0.270 295 L C -0.538 176.246 176.870 -0.143 0.000 0.973 295 L CA -0.422 54.371 54.840 -0.078 0.000 0.842 295 L CB 2.038 44.091 42.059 -0.011 0.000 1.239 295 L HN 0.570 nan 8.230 nan 0.000 0.406 296 Q N 2.094 121.810 119.800 -0.141 0.000 2.274 296 Q HA 0.781 5.125 4.340 0.007 0.000 0.260 296 Q C -0.870 175.033 176.000 -0.161 0.000 0.974 296 Q CA -0.436 55.282 55.803 -0.142 0.000 0.876 296 Q CB 2.511 31.234 28.738 -0.025 0.000 1.297 296 Q HN 0.770 nan 8.270 nan 0.000 0.446 297 A N 4.138 126.821 122.820 -0.228 0.000 2.282 297 A HA 0.691 5.016 4.320 0.007 0.000 0.324 297 A C -2.472 174.832 177.584 -0.466 0.000 1.119 297 A CA -1.845 49.915 52.037 -0.461 0.000 0.880 297 A CB 0.421 19.247 19.000 -0.289 0.000 1.294 297 A HN 0.593 nan 8.150 nan 0.000 0.493 298 P HA 0.070 nan 4.420 nan 0.000 0.256 298 P C -0.257 176.937 177.300 -0.176 0.000 1.189 298 P CA 1.011 63.893 63.100 -0.363 0.000 0.808 298 P CB 0.116 31.622 31.700 -0.323 0.000 0.793 299 D N 0.984 121.321 120.400 -0.104 0.000 4.137 299 D HA -0.250 4.394 4.640 0.007 0.000 0.214 299 D C 0.416 176.690 176.300 -0.043 0.000 1.236 299 D CA 1.431 55.404 54.000 -0.046 0.000 2.360 299 D CB -1.244 39.536 40.800 -0.032 0.000 1.205 299 D HN 0.458 nan 8.370 nan 0.000 0.406 300 E N 2.449 122.610 120.200 -0.065 0.000 3.102 300 E HA 0.186 4.541 4.350 0.007 0.000 0.235 300 E C -0.211 176.352 176.600 -0.062 0.000 0.995 300 E CA 0.650 57.016 56.400 -0.057 0.000 0.950 300 E CB 0.195 29.858 29.700 -0.062 0.000 0.905 300 E HN 0.369 nan 8.360 nan 0.000 0.553 301 A N 6.601 129.397 122.820 -0.040 0.000 2.488 301 A HA 0.258 4.582 4.320 0.007 0.000 0.249 301 A C -1.931 175.582 177.584 -0.117 0.000 1.083 301 A CA -1.239 50.770 52.037 -0.046 0.000 0.768 301 A CB -0.027 18.978 19.000 0.008 0.000 1.017 301 A HN 0.558 nan 8.150 nan 0.000 0.496 302 P HA 0.087 nan 4.420 nan 0.000 0.267 302 P C -0.224 176.890 177.300 -0.311 0.000 1.209 302 P CA 0.172 63.042 63.100 -0.384 0.000 0.763 302 P CB 0.495 31.668 31.700 -0.879 0.000 0.816 303 E N 1.536 121.641 120.200 -0.157 0.000 2.409 303 E HA 0.168 4.523 4.350 0.007 0.000 0.257 303 E C -0.261 176.166 176.600 -0.288 0.000 1.150 303 E CA -0.435 55.843 56.400 -0.204 0.000 0.942 303 E CB 0.413 30.044 29.700 -0.114 0.000 0.979 303 E HN 0.335 nan 8.360 nan 0.000 0.447 304 L N 2.381 123.277 121.223 -0.545 0.000 2.388 304 L HA 0.348 4.692 4.340 0.007 0.000 0.267 304 L C -1.717 174.802 176.870 -0.586 0.000 0.995 304 L CA -0.183 54.406 54.840 -0.419 0.000 0.864 304 L CB 0.181 42.075 42.059 -0.276 0.000 1.216 304 L HN 0.276 nan 8.230 nan 0.000 0.430 305 F N 3.772 123.509 119.950 -0.354 0.000 2.425 305 F HA 0.715 5.247 4.527 0.008 0.000 0.331 305 F C 0.308 175.848 175.800 -0.434 0.000 1.085 305 F CA -0.828 56.833 58.000 -0.565 0.000 1.028 305 F CB 1.651 39.997 39.000 -1.089 0.000 1.177 305 F HN 0.123 nan 8.300 nan 0.000 0.487 306 V N 2.819 122.598 119.914 -0.226 0.000 2.850 306 V HA 0.482 4.607 4.120 0.007 0.000 0.315 306 V C -0.237 175.916 176.094 0.098 0.000 1.064 306 V CA -1.054 61.198 62.300 -0.080 0.000 0.979 306 V CB 1.899 33.703 31.823 -0.032 0.000 1.039 306 V HN 0.526 nan 8.190 nan 0.000 0.452 307 L N 3.459 124.749 121.223 0.113 0.000 2.287 307 L HA 0.454 4.798 4.340 0.007 0.000 0.287 307 L C -2.235 174.707 176.870 0.121 0.000 1.022 307 L CA -1.764 53.183 54.840 0.179 0.000 0.814 307 L CB 1.700 43.820 42.059 0.101 0.000 1.217 307 L HN 0.444 nan 8.230 nan 0.000 0.420 308 P HA -0.083 nan 4.420 nan 0.000 0.248 308 P C -2.046 175.294 177.300 0.067 0.000 1.127 308 P CA -0.588 62.568 63.100 0.092 0.000 0.801 308 P CB -0.052 31.696 31.700 0.080 0.000 0.732 309 P HA -0.218 nan 4.420 nan 0.000 0.217 309 P C 1.304 178.634 177.300 0.049 0.000 1.148 309 P CA 1.471 64.608 63.100 0.061 0.000 0.834 309 P CB -0.073 31.666 31.700 0.066 0.000 0.783 310 E N -1.057 119.170 120.200 0.043 0.000 2.427 310 E HA -0.068 4.286 4.350 0.007 0.000 0.196 310 E C 1.526 178.143 176.600 0.029 0.000 1.028 310 E CA 0.595 57.015 56.400 0.033 0.000 0.864 310 E CB -0.769 28.948 29.700 0.029 0.000 0.813 310 E HN 0.271 nan 8.360 nan 0.000 0.514 311 L N 0.754 121.996 121.223 0.032 0.000 2.585 311 L HA 0.119 4.464 4.340 0.007 0.000 0.226 311 L C 0.273 177.161 176.870 0.030 0.000 1.113 311 L CA 0.296 55.151 54.840 0.026 0.000 0.876 311 L CB 0.883 42.953 42.059 0.019 0.000 1.072 311 L HN -0.179 nan 8.230 nan 0.000 0.468 312 V N 1.175 121.109 119.914 0.034 0.000 2.235 312 V HA 0.224 4.348 4.120 0.007 0.000 0.266 312 V C -0.005 176.122 176.094 0.055 0.000 1.055 312 V CA -0.798 61.523 62.300 0.036 0.000 0.844 312 V CB 0.952 32.782 31.823 0.012 0.000 1.097 312 V HN 0.058 nan 8.190 nan 0.000 0.453 313 L N 4.106 125.365 121.223 0.060 0.000 2.615 313 L HA 0.150 4.495 4.340 0.007 0.000 0.271 313 L C 0.619 177.532 176.870 0.071 0.000 1.183 313 L CA 1.231 56.100 54.840 0.048 0.000 0.933 313 L CB 0.111 42.188 42.059 0.030 0.000 1.199 313 L HN 0.554 nan 8.230 nan 0.000 0.487 314 E N 3.590 123.822 120.200 0.054 0.000 2.222 314 E HA 0.515 4.869 4.350 0.007 0.000 0.267 314 E C -1.222 175.370 176.600 -0.013 0.000 0.963 314 E CA -0.830 55.617 56.400 0.079 0.000 0.837 314 E CB 2.436 32.195 29.700 0.099 0.000 1.183 314 E HN 0.331 nan 8.360 nan 0.000 0.403 315 V N 3.346 123.250 119.914 -0.016 0.000 2.525 315 V HA 0.291 4.415 4.120 0.007 0.000 0.299 315 V C -2.449 173.652 176.094 0.012 0.000 1.034 315 V CA -1.894 60.339 62.300 -0.112 0.000 0.863 315 V CB 1.765 33.312 31.823 -0.459 0.000 0.999 315 V HN 0.515 nan 8.190 nan 0.000 0.423 316 P HA 0.510 nan 4.420 nan 0.000 0.281 316 P C -1.138 176.208 177.300 0.076 0.000 1.249 316 P CA -0.470 62.636 63.100 0.011 0.000 0.810 316 P CB 0.930 32.627 31.700 -0.005 0.000 1.008 317 L N 1.785 123.089 121.223 0.135 0.000 2.333 317 L HA 0.504 4.848 4.340 0.007 0.000 0.280 317 L C 0.390 177.452 176.870 0.321 0.000 1.004 317 L CA -0.398 54.585 54.840 0.238 0.000 0.820 317 L CB 1.444 43.718 42.059 0.358 0.000 1.247 317 L HN 0.281 nan 8.230 nan 0.000 0.416 318 E N 1.388 121.713 120.200 0.209 0.000 2.256 318 E HA 0.353 4.707 4.350 0.007 0.000 0.267 318 E C -1.220 175.345 176.600 -0.059 0.000 0.892 318 E CA -0.856 55.646 56.400 0.171 0.000 0.775 318 E CB 2.639 32.419 29.700 0.132 0.000 1.207 318 E HN 0.439 nan 8.360 nan 0.000 0.420 319 H N 3.769 122.650 119.070 -0.314 0.000 2.502 319 H HA 0.159 4.720 4.556 0.007 0.000 0.327 319 H C -1.754 173.336 175.328 -0.397 0.000 1.099 319 H CA -2.212 53.545 56.048 -0.485 0.000 1.323 319 H CB 1.546 30.928 29.762 -0.633 0.000 1.450 319 H HN 0.362 nan 8.280 nan 0.000 0.502 320 P HA -0.154 nan 4.420 nan 0.000 0.216 320 P C 1.278 178.380 177.300 -0.330 0.000 1.153 320 P CA 1.886 64.497 63.100 -0.815 0.000 0.848 320 P CB 0.298 31.289 31.700 -1.182 0.000 0.787 321 T N -2.625 111.846 114.554 -0.138 0.000 3.004 321 T HA 0.110 4.464 4.350 0.007 0.000 0.243 321 T C 1.028 175.707 174.700 -0.035 0.000 1.020 321 T CA -0.039 62.045 62.100 -0.026 0.000 1.145 321 T CB -0.854 68.029 68.868 0.024 0.000 0.876 321 T HN -0.102 nan 8.240 nan 0.000 0.449 322 L N 2.436 123.641 121.223 -0.030 0.000 2.360 322 L HA 0.336 4.680 4.340 0.007 0.000 0.276 322 L C 1.460 177.991 176.870 -0.566 0.000 1.121 322 L CA -0.307 54.199 54.840 -0.556 0.000 0.845 322 L CB 0.992 42.338 42.059 -1.188 0.000 1.143 322 L HN 0.358 nan 8.230 nan 0.000 0.452 323 E N 3.903 123.775 120.200 -0.546 0.000 2.140 323 E HA -0.095 4.259 4.350 0.007 0.000 0.191 323 E C 1.505 178.018 176.600 -0.145 0.000 0.973 323 E CA 0.889 57.155 56.400 -0.223 0.000 0.829 323 E CB 0.120 29.789 29.700 -0.053 0.000 0.781 323 E HN 0.796 nan 8.360 nan 0.000 0.466 324 W N 0.001 121.354 121.300 0.089 0.000 3.077 324 W HA 0.095 4.759 4.660 0.007 0.000 0.245 324 W C 1.345 177.926 176.519 0.104 0.000 1.316 324 W CA -0.364 57.025 57.345 0.072 0.000 1.537 324 W CB -0.784 28.696 29.460 0.034 0.000 1.131 324 W HN -0.082 nan 8.180 nan 0.000 0.695 325 F N 3.022 122.897 119.950 -0.125 0.000 2.060 325 F HA -0.040 4.492 4.527 0.007 0.000 0.295 325 F C 2.731 178.591 175.800 0.099 0.000 1.120 325 F CA 2.948 60.967 58.000 0.032 0.000 1.205 325 F CB -0.701 38.209 39.000 -0.151 0.000 0.986 325 F HN -0.098 nan 8.300 nan 0.000 0.470 326 A N 0.207 123.209 122.820 0.304 0.000 2.042 326 A HA -0.231 4.093 4.320 0.007 0.000 0.222 326 A C 2.266 179.915 177.584 0.108 0.000 1.167 326 A CA 1.917 54.072 52.037 0.196 0.000 0.649 326 A CB -1.527 17.556 19.000 0.139 0.000 0.809 326 A HN 0.522 nan 8.150 nan 0.000 0.457 327 A N -0.893 122.001 122.820 0.123 0.000 1.968 327 A HA 0.131 4.455 4.320 0.007 0.000 0.217 327 A C 1.738 179.350 177.584 0.047 0.000 1.169 327 A CA 1.128 53.223 52.037 0.096 0.000 0.638 327 A CB -0.345 18.738 19.000 0.140 0.000 0.812 327 A HN 0.367 nan 8.150 nan 0.000 0.446 328 L N -0.580 120.644 121.223 0.000 0.000 2.351 328 L HA -0.105 4.239 4.340 0.007 0.000 0.220 328 L C 1.946 178.785 176.870 -0.052 0.000 1.127 328 L CA 1.696 56.489 54.840 -0.078 0.000 0.786 328 L CB -1.989 39.906 42.059 -0.274 0.000 0.914 328 L HN 0.735 nan 8.230 nan 0.000 0.443 329 G N -0.756 108.020 108.800 -0.041 0.000 2.153 329 G HA2 -0.290 3.675 3.960 0.007 0.000 0.252 329 G HA3 -0.290 3.675 3.960 0.007 0.000 0.252 329 G C 0.396 175.209 174.900 -0.146 0.000 0.994 329 G CA 0.307 45.380 45.100 -0.045 0.000 0.698 329 G HN 0.354 nan 8.290 nan 0.000 0.521 330 L N 0.098 121.234 121.223 -0.145 0.000 2.395 330 L HA 0.738 5.082 4.340 0.007 0.000 0.269 330 L C 1.028 177.726 176.870 -0.287 0.000 1.133 330 L CA -0.595 54.117 54.840 -0.213 0.000 0.812 330 L CB 1.022 43.058 42.059 -0.038 0.000 1.125 330 L HN 0.539 nan 8.230 nan 0.000 0.452 331 R N 1.978 122.152 120.500 -0.543 0.000 2.752 331 R HA 0.499 4.843 4.340 0.007 0.000 0.271 331 R C -2.118 174.293 176.300 0.185 0.000 1.026 331 R CA -0.885 55.081 56.100 -0.223 0.000 0.901 331 R CB 2.030 32.104 30.300 -0.376 0.000 1.243 331 R HN 0.699 nan 8.270 nan 0.000 0.463 332 W N 1.596 122.967 121.300 0.118 0.000 3.047 332 W HA 0.416 5.080 4.660 0.007 0.000 0.341 332 W C -1.268 175.475 176.519 0.374 0.000 1.225 332 W CA -1.039 56.501 57.345 0.325 0.000 1.150 332 W CB 2.087 31.654 29.460 0.179 0.000 1.470 332 W HN 0.673 nan 8.180 nan 0.000 0.578 333 Y N 0.327 120.607 120.300 -0.033 0.000 2.376 333 Y HA 0.640 5.194 4.550 0.006 0.000 0.325 333 Y C 0.674 176.828 175.900 0.423 0.000 1.199 333 Y CA -0.234 57.898 58.100 0.054 0.000 1.206 333 Y CB 0.700 39.011 38.460 -0.247 0.000 1.229 333 Y HN 0.349 nan 8.280 nan 0.000 0.480 334 A N 2.093 125.147 122.820 0.389 0.000 1.930 334 A HA 0.039 4.363 4.320 0.007 0.000 0.215 334 A C 0.449 178.312 177.584 0.465 0.000 1.176 334 A CA 0.592 52.890 52.037 0.435 0.000 0.632 334 A CB -0.322 18.805 19.000 0.211 0.000 0.819 334 A HN 0.676 nan 8.150 nan 0.000 0.445 335 L N 1.594 123.051 121.223 0.390 0.000 2.265 335 L HA 0.445 4.789 4.340 0.007 0.000 0.289 335 L C -2.605 174.352 176.870 0.146 0.000 1.033 335 L CA -2.223 52.746 54.840 0.214 0.000 0.814 335 L CB 1.687 43.855 42.059 0.182 0.000 1.203 335 L HN -0.031 nan 8.230 nan 0.000 0.423 336 P HA 0.330 nan 4.420 nan 0.000 0.291 336 P C -1.389 175.813 177.300 -0.164 0.000 1.378 336 P CA -0.367 62.573 63.100 -0.265 0.000 0.853 336 P CB 1.309 32.485 31.700 -0.872 0.000 1.002 337 A N 4.580 127.336 122.820 -0.107 0.000 2.664 337 A HA 0.381 4.705 4.320 0.007 0.000 0.338 337 A C -0.001 177.360 177.584 -0.371 0.000 1.280 337 A CA -0.685 51.210 52.037 -0.236 0.000 0.809 337 A CB 0.269 19.165 19.000 -0.173 0.000 1.114 337 A HN 0.310 nan 8.150 nan 0.000 0.479 338 V N 2.497 122.011 119.914 -0.665 0.000 2.599 338 V HA 0.153 4.277 4.120 0.007 0.000 0.300 338 V C 1.276 176.961 176.094 -0.681 0.000 1.034 338 V CA 1.553 63.408 62.300 -0.741 0.000 1.115 338 V CB 1.056 32.196 31.823 -1.139 0.000 0.934 338 V HN 1.057 nan 8.190 nan 0.000 0.485 339 S N 1.816 117.322 115.700 -0.323 0.000 2.679 339 S HA 0.024 4.498 4.470 0.007 0.000 0.258 339 S C 0.910 175.471 174.600 -0.064 0.000 1.068 339 S CA 0.113 58.210 58.200 -0.172 0.000 1.115 339 S CB -0.254 62.873 63.200 -0.122 0.000 1.078 339 S HN 0.897 nan 8.310 nan 0.000 0.603 340 N N 0.636 119.297 118.700 -0.064 0.000 2.235 340 N HA 0.268 5.012 4.740 0.007 0.000 0.209 340 N C 0.387 175.861 175.510 -0.059 0.000 1.122 340 N CA -0.442 52.579 53.050 -0.050 0.000 0.845 340 N CB 0.079 38.529 38.487 -0.063 0.000 1.004 340 N HN 0.242 nan 8.380 nan 0.000 0.499 341 M N 1.046 120.664 119.600 0.031 0.000 2.267 341 M HA 0.295 4.779 4.480 0.007 0.000 0.303 341 M C -0.513 175.893 176.300 0.178 0.000 1.164 341 M CA -0.744 54.627 55.300 0.117 0.000 1.060 341 M CB 1.906 34.656 32.600 0.250 0.000 1.455 341 M HN 0.129 nan 8.290 nan 0.000 0.483 342 L N 2.327 123.678 121.223 0.214 0.000 2.305 342 L HA 0.491 4.835 4.340 0.007 0.000 0.284 342 L C -1.305 175.749 176.870 0.306 0.000 1.013 342 L CA -0.794 54.178 54.840 0.220 0.000 0.819 342 L CB 1.318 43.436 42.059 0.099 0.000 1.227 342 L HN 0.562 nan 8.230 nan 0.000 0.417 343 L N 5.176 126.562 121.223 0.272 0.000 2.276 343 L HA 0.501 4.845 4.340 0.007 0.000 0.286 343 L C -0.561 176.334 176.870 0.040 0.000 1.061 343 L CA 0.402 55.234 54.840 -0.013 0.000 0.807 343 L CB 1.081 43.119 42.059 -0.034 0.000 1.177 343 L HN 0.666 nan 8.230 nan 0.000 0.429 344 E N 6.336 126.471 120.200 -0.108 0.000 2.199 344 E HA 0.467 4.821 4.350 0.007 0.000 0.265 344 E C -1.714 174.815 176.600 -0.118 0.000 0.882 344 E CA -0.511 55.866 56.400 -0.039 0.000 0.759 344 E CB 1.411 31.082 29.700 -0.049 0.000 1.148 344 E HN 0.727 nan 8.360 nan 0.000 0.412 345 I N 2.355 122.868 120.570 -0.096 0.000 2.548 345 I HA 0.272 4.446 4.170 0.007 0.000 0.287 345 I C 0.761 176.711 176.117 -0.278 0.000 1.103 345 I CA -0.418 60.693 61.300 -0.314 0.000 1.049 345 I CB 2.150 39.870 38.000 -0.466 0.000 1.232 345 I HN 0.781 nan 8.210 nan 0.000 0.429 346 G N 3.887 112.556 108.800 -0.219 0.000 2.233 346 G HA2 -0.081 3.883 3.960 0.007 0.000 0.270 346 G HA3 -0.081 3.883 3.960 0.007 0.000 0.270 346 G C 0.996 175.963 174.900 0.111 0.000 1.011 346 G CA 0.820 45.962 45.100 0.069 0.000 0.762 346 G HN 1.645 nan 8.290 nan 0.000 0.511 347 G N -1.318 107.486 108.800 0.007 0.000 2.475 347 G HA2 -0.192 3.772 3.960 0.007 0.000 0.209 347 G HA3 -0.192 3.772 3.960 0.007 0.000 0.209 347 G C 0.636 175.465 174.900 -0.119 0.000 1.127 347 G CA 0.074 45.161 45.100 -0.021 0.000 0.681 347 G HN 1.344 nan 8.290 nan 0.000 0.517 348 L N 1.663 122.756 121.223 -0.217 0.000 2.543 348 L HA 0.343 4.687 4.340 0.007 0.000 0.285 348 L C 0.392 177.098 176.870 -0.272 0.000 1.236 348 L CA 0.697 55.325 54.840 -0.353 0.000 0.871 348 L CB 0.151 41.926 42.059 -0.473 0.000 1.121 348 L HN 0.372 nan 8.230 nan 0.000 0.501 349 E N 2.869 122.846 120.200 -0.371 0.000 2.199 349 E HA 0.373 4.727 4.350 0.007 0.000 0.265 349 E C -1.398 174.991 176.600 -0.351 0.000 0.882 349 E CA -0.467 55.800 56.400 -0.223 0.000 0.759 349 E CB 1.702 31.323 29.700 -0.131 0.000 1.148 349 E HN 0.282 nan 8.360 nan 0.000 0.412 350 F N 2.055 121.981 119.950 -0.039 0.000 2.310 350 F HA 0.095 4.627 4.527 0.008 0.000 0.365 350 F C 1.505 177.341 175.800 0.060 0.000 1.080 350 F CA -0.422 57.578 58.000 0.002 0.000 1.187 350 F CB 0.913 39.905 39.000 -0.013 0.000 1.465 350 F HN 0.427 nan 8.300 nan 0.000 0.496 351 S N 0.908 116.710 115.700 0.170 0.000 2.447 351 S HA 0.154 4.629 4.470 0.007 0.000 0.233 351 S C 0.867 175.573 174.600 0.176 0.000 1.006 351 S CA 0.432 58.717 58.200 0.141 0.000 0.957 351 S CB 0.050 63.318 63.200 0.112 0.000 0.773 351 S HN 0.444 nan 8.310 nan 0.000 0.507 352 A N 0.369 123.337 122.820 0.246 0.000 2.357 352 A HA 0.837 5.162 4.320 0.007 0.000 0.295 352 A C -0.319 177.500 177.584 0.391 0.000 1.121 352 A CA -0.209 51.984 52.037 0.260 0.000 0.742 352 A CB 1.245 20.357 19.000 0.186 0.000 1.181 352 A HN 1.148 nan 8.150 nan 0.000 0.454 353 A N 4.033 127.050 122.820 0.328 0.000 2.730 353 A HA 0.603 4.927 4.320 0.007 0.000 0.280 353 A C -3.227 174.520 177.584 0.273 0.000 1.307 353 A CA -0.667 51.536 52.037 0.277 0.000 0.933 353 A CB 0.452 19.581 19.000 0.215 0.000 1.431 353 A HN 0.523 nan 8.150 nan 0.000 0.601 354 P HA 0.652 nan 4.420 nan 0.000 0.277 354 P C -0.793 176.584 177.300 0.129 0.000 1.240 354 P CA -0.106 63.013 63.100 0.032 0.000 0.798 354 P CB 0.679 32.295 31.700 -0.141 0.000 0.979 355 F N -0.970 118.918 119.950 -0.104 0.000 2.556 355 F HA 0.673 5.203 4.527 0.006 0.000 0.314 355 F C -0.272 175.464 175.800 -0.106 0.000 1.106 355 F CA -1.095 56.847 58.000 -0.097 0.000 0.911 355 F CB 1.639 40.471 39.000 -0.281 0.000 1.190 355 F HN 0.310 nan 8.300 nan 0.000 0.448 356 S N 1.397 117.151 115.700 0.091 0.000 2.568 356 S HA 0.980 5.455 4.470 0.007 0.000 0.302 356 S C -0.410 174.140 174.600 -0.083 0.000 1.082 356 S CA -0.133 58.066 58.200 -0.002 0.000 1.009 356 S CB 1.641 64.942 63.200 0.169 0.000 1.069 356 S HN 1.274 nan 8.310 nan 0.000 0.500 357 G N 0.299 109.012 108.800 -0.145 0.000 3.291 357 G HA2 0.718 4.683 3.960 0.007 0.000 0.173 357 G HA3 0.718 4.683 3.960 0.007 0.000 0.173 357 G C -1.403 173.491 174.900 -0.010 0.000 1.099 357 G CA -0.660 44.303 45.100 -0.228 0.000 0.794 357 G HN 0.983 nan 8.290 nan 0.000 0.651 358 W N -1.576 119.726 121.300 0.003 0.000 2.902 358 W HA 0.818 5.481 4.660 0.005 0.000 0.346 358 W C -1.482 175.031 176.519 -0.010 0.000 1.139 358 W CA -2.069 55.284 57.345 0.013 0.000 1.139 358 W CB 0.478 30.002 29.460 0.107 0.000 1.439 358 W HN 0.393 nan 8.180 nan 0.000 0.558 359 Y N 2.622 123.130 120.300 0.346 0.000 2.357 359 Y HA 0.268 4.823 4.550 0.008 0.000 0.340 359 Y C 0.773 176.744 175.900 0.118 0.000 1.260 359 Y CA -0.800 57.377 58.100 0.127 0.000 1.425 359 Y CB 1.150 39.596 38.460 -0.024 0.000 1.326 359 Y HN 0.486 nan 8.280 nan 0.000 0.580 360 M N 1.836 121.600 119.600 0.274 0.000 2.114 360 M HA 0.293 4.777 4.480 0.007 0.000 0.332 360 M C 0.917 177.215 176.300 -0.005 0.000 1.014 360 M CA -0.227 55.153 55.300 0.134 0.000 0.956 360 M CB 1.392 34.062 32.600 0.116 0.000 1.551 360 M HN 0.733 nan 8.290 nan 0.000 0.427 361 S N 2.027 117.691 115.700 -0.060 0.000 2.457 361 S HA -0.334 4.140 4.470 0.007 0.000 0.269 361 S C 1.537 176.032 174.600 -0.176 0.000 1.139 361 S CA 2.854 60.960 58.200 -0.157 0.000 1.176 361 S CB -1.988 61.174 63.200 -0.063 0.000 1.088 361 S HN 0.973 nan 8.310 nan 0.000 0.443 362 T N 0.142 114.636 114.554 -0.101 0.000 2.674 362 T HA -0.136 4.219 4.350 0.007 0.000 0.265 362 T C 1.626 176.204 174.700 -0.205 0.000 1.039 362 T CA 1.397 63.401 62.100 -0.159 0.000 1.150 362 T CB -1.014 67.735 68.868 -0.197 0.000 0.864 362 T HN 0.650 nan 8.240 nan 0.000 0.427 363 E N 1.153 121.253 120.200 -0.167 0.000 2.340 363 E HA -0.272 4.082 4.350 0.007 0.000 0.246 363 E C 2.111 178.492 176.600 -0.364 0.000 1.077 363 E CA 2.273 58.570 56.400 -0.172 0.000 1.060 363 E CB -0.635 29.053 29.700 -0.020 0.000 0.935 363 E HN 0.574 nan 8.360 nan 0.000 0.495 364 I N 0.129 120.336 120.570 -0.606 0.000 2.162 364 I HA -0.133 4.041 4.170 0.007 0.000 0.238 364 I C 2.407 178.176 176.117 -0.581 0.000 1.076 364 I CA 1.397 62.141 61.300 -0.926 0.000 1.353 364 I CB -0.320 37.045 38.000 -1.057 0.000 1.063 364 I HN 0.156 nan 8.210 nan 0.000 0.408 365 G N -1.280 107.290 108.800 -0.382 0.000 3.026 365 G HA2 0.046 4.010 3.960 0.007 0.000 0.208 365 G HA3 0.046 4.010 3.960 0.007 0.000 0.208 365 G C 1.007 175.819 174.900 -0.147 0.000 1.169 365 G CA 0.720 45.689 45.100 -0.218 0.000 0.788 365 G HN 0.309 nan 8.290 nan 0.000 0.533 366 T N -1.097 113.352 114.554 -0.176 0.000 3.467 366 T HA 0.116 4.470 4.350 0.007 0.000 0.258 366 T C 2.232 176.858 174.700 -0.123 0.000 0.999 366 T CA -0.337 61.684 62.100 -0.132 0.000 1.148 366 T CB 0.319 69.094 68.868 -0.154 0.000 1.186 366 T HN -0.025 nan 8.240 nan 0.000 0.401 367 R N 2.332 122.743 120.500 -0.147 0.000 2.061 367 R HA 0.148 4.492 4.340 0.007 0.000 0.230 367 R C 2.048 178.305 176.300 -0.072 0.000 1.140 367 R CA 1.181 57.216 56.100 -0.108 0.000 0.940 367 R CB -1.106 29.126 30.300 -0.114 0.000 0.839 367 R HN 0.334 nan 8.270 nan 0.000 0.429 368 N N 0.893 119.506 118.700 -0.146 0.000 2.120 368 N HA -0.102 4.642 4.740 0.007 0.000 0.188 368 N C 1.837 177.353 175.510 0.010 0.000 1.024 368 N CA 1.096 54.078 53.050 -0.113 0.000 0.852 368 N CB -0.055 38.091 38.487 -0.568 0.000 1.003 368 N HN 0.206 nan 8.380 nan 0.000 0.424 369 L N -0.762 120.405 121.223 -0.092 0.000 2.585 369 L HA 0.127 4.471 4.340 0.007 0.000 0.226 369 L C 1.176 178.098 176.870 0.086 0.000 1.113 369 L CA 0.039 54.893 54.840 0.023 0.000 0.876 369 L CB 0.455 42.488 42.059 -0.044 0.000 1.072 369 L HN 0.170 nan 8.230 nan 0.000 0.468 370 C N -2.186 117.139 119.300 0.042 0.000 3.276 370 C HA 0.167 4.632 4.460 0.007 0.000 0.512 370 C C 0.794 175.803 174.990 0.031 0.000 1.376 370 C CA -0.694 58.349 59.018 0.042 0.000 2.319 370 C CB 0.466 28.212 27.740 0.009 0.000 3.330 370 C HN 0.274 nan 8.230 nan 0.000 0.596 371 D N 2.970 123.378 120.400 0.014 0.000 2.583 371 D HA -0.002 4.642 4.640 0.007 0.000 0.232 371 D C -1.260 175.059 176.300 0.031 0.000 1.128 371 D CA -0.461 53.543 54.000 0.007 0.000 0.859 371 D CB 0.899 41.701 40.800 0.004 0.000 1.169 371 D HN 0.253 nan 8.370 nan 0.000 0.481 372 P HA -0.160 nan 4.420 nan 0.000 0.217 372 P C 1.153 178.470 177.300 0.027 0.000 1.150 372 P CA 1.119 64.238 63.100 0.032 0.000 0.832 372 P CB 0.012 31.727 31.700 0.025 0.000 0.787 373 S N -1.615 114.097 115.700 0.019 0.000 2.488 373 S HA -0.103 4.371 4.470 0.007 0.000 0.246 373 S C 1.493 176.103 174.600 0.016 0.000 0.992 373 S CA 0.628 58.837 58.200 0.016 0.000 0.963 373 S CB -0.510 62.700 63.200 0.016 0.000 0.754 373 S HN 0.046 nan 8.310 nan 0.000 0.519 374 R N -0.160 120.359 120.500 0.032 0.000 2.647 374 R HA 0.412 4.756 4.340 0.007 0.000 0.124 374 R C 1.316 177.627 176.300 0.019 0.000 1.294 374 R CA -0.427 55.697 56.100 0.040 0.000 1.060 374 R CB -1.067 29.304 30.300 0.118 0.000 1.282 374 R HN 0.279 nan 8.270 nan 0.000 0.430 375 Y N 1.401 121.744 120.300 0.070 0.000 2.274 375 Y HA -0.109 4.445 4.550 0.007 0.000 0.290 375 Y C 0.668 176.603 175.900 0.059 0.000 1.145 375 Y CA 1.630 59.770 58.100 0.068 0.000 1.203 375 Y CB -0.061 38.469 38.460 0.117 0.000 0.984 375 Y HN 0.552 nan 8.280 nan 0.000 0.533 376 N N 0.548 119.368 118.700 0.200 0.000 2.696 376 N HA -0.220 4.524 4.740 0.007 0.000 0.256 376 N C 0.593 176.187 175.510 0.140 0.000 1.031 376 N CA 0.266 53.397 53.050 0.135 0.000 0.730 376 N CB -0.993 37.552 38.487 0.096 0.000 0.894 376 N HN 0.615 nan 8.380 nan 0.000 0.544 377 I N -2.659 117.999 120.570 0.147 0.000 3.228 377 I HA 0.016 4.190 4.170 0.007 0.000 0.279 377 I C 2.027 178.227 176.117 0.139 0.000 1.221 377 I CA -0.063 61.316 61.300 0.132 0.000 1.458 377 I CB -0.076 37.997 38.000 0.122 0.000 1.105 377 I HN 0.204 nan 8.210 nan 0.000 0.445 378 L N 2.072 123.388 121.223 0.155 0.000 2.054 378 L HA -0.323 4.021 4.340 0.007 0.000 0.220 378 L C 2.678 179.716 176.870 0.281 0.000 1.081 378 L CA 2.734 57.697 54.840 0.204 0.000 0.780 378 L CB -0.605 41.554 42.059 0.166 0.000 0.893 378 L HN 0.564 nan 8.230 nan 0.000 0.438 379 E N -0.412 119.938 120.200 0.251 0.000 2.023 379 E HA -0.260 4.094 4.350 0.007 0.000 0.196 379 E C 1.822 178.457 176.600 0.059 0.000 1.003 379 E CA 2.114 58.627 56.400 0.189 0.000 0.809 379 E CB -0.316 29.460 29.700 0.128 0.000 0.755 379 E HN 0.526 nan 8.360 nan 0.000 0.449 380 D N -0.081 120.348 120.400 0.047 0.000 2.117 380 D HA -0.136 4.508 4.640 0.007 0.000 0.197 380 D C 2.149 178.436 176.300 -0.021 0.000 0.987 380 D CA 1.582 55.577 54.000 -0.009 0.000 0.829 380 D CB -0.190 40.609 40.800 -0.002 0.000 0.961 380 D HN 0.196 nan 8.370 nan 0.000 0.460 381 V N 1.761 121.713 119.914 0.064 0.000 2.358 381 V HA -0.207 3.917 4.120 0.007 0.000 0.246 381 V C 2.651 178.797 176.094 0.088 0.000 1.047 381 V CA 1.677 64.047 62.300 0.116 0.000 1.035 381 V CB -0.854 31.119 31.823 0.250 0.000 0.658 381 V HN 0.163 nan 8.190 nan 0.000 0.452 382 A N -0.012 122.882 122.820 0.122 0.000 1.933 382 A HA -0.161 4.163 4.320 0.007 0.000 0.218 382 A C 2.415 179.958 177.584 -0.068 0.000 1.175 382 A CA 2.066 54.160 52.037 0.096 0.000 0.628 382 A CB -0.710 18.400 19.000 0.184 0.000 0.814 382 A HN 0.335 nan 8.150 nan 0.000 0.444 383 V N -0.567 119.265 119.914 -0.137 0.000 2.255 383 V HA -0.366 3.758 4.120 0.007 0.000 0.247 383 V C 2.615 178.558 176.094 -0.251 0.000 1.051 383 V CA 2.230 64.414 62.300 -0.193 0.000 1.018 383 V CB -1.171 30.543 31.823 -0.181 0.000 0.641 383 V HN 0.717 nan 8.190 nan 0.000 0.445 384 C N -0.603 118.482 119.300 -0.358 0.000 2.419 384 C HA -0.080 4.384 4.460 0.007 0.000 0.283 384 C C 2.549 177.158 174.990 -0.635 0.000 1.373 384 C CA 0.733 59.306 59.018 -0.741 0.000 1.781 384 C CB -1.170 25.793 27.740 -1.295 0.000 1.886 384 C HN 0.527 nan 8.230 nan 0.000 0.520 385 M N 0.145 119.618 119.600 -0.212 0.000 2.561 385 M HA 0.024 4.508 4.480 0.007 0.000 0.238 385 M C 0.765 177.063 176.300 -0.003 0.000 1.131 385 M CA 0.822 56.146 55.300 0.041 0.000 1.046 385 M CB -0.212 32.490 32.600 0.169 0.000 1.532 385 M HN 0.257 nan 8.290 nan 0.000 0.497 386 D N 0.546 120.892 120.400 -0.091 0.000 3.090 386 D HA -0.149 4.495 4.640 0.007 0.000 0.215 386 D C -0.522 175.746 176.300 -0.053 0.000 1.140 386 D CA 0.548 54.502 54.000 -0.076 0.000 0.937 386 D CB -1.105 39.671 40.800 -0.039 0.000 1.108 386 D HN 0.289 nan 8.370 nan 0.000 0.420 387 L N 0.388 121.582 121.223 -0.049 0.000 2.453 387 L HA 0.285 4.630 4.340 0.007 0.000 0.261 387 L C 0.798 177.599 176.870 -0.115 0.000 1.179 387 L CA -0.260 54.565 54.840 -0.026 0.000 0.813 387 L CB 0.588 42.679 42.059 0.053 0.000 1.110 387 L HN -0.013 nan 8.230 nan 0.000 0.466 388 D N -0.296 120.056 120.400 -0.080 0.000 2.422 388 D HA 0.061 4.705 4.640 0.007 0.000 0.227 388 D C 0.980 177.104 176.300 -0.294 0.000 1.190 388 D CA -0.191 53.729 54.000 -0.133 0.000 0.905 388 D CB 0.783 41.561 40.800 -0.037 0.000 1.034 388 D HN 0.566 nan 8.370 nan 0.000 0.507 389 T N 0.783 115.002 114.554 -0.558 0.000 3.100 389 T HA 0.018 4.372 4.350 0.007 0.000 0.253 389 T C 1.870 176.313 174.700 -0.429 0.000 1.118 389 T CA 0.006 61.454 62.100 -1.085 0.000 1.058 389 T CB 0.063 68.156 68.868 -1.293 0.000 0.953 389 T HN 0.122 nan 8.240 nan 0.000 0.515 390 R N 1.486 121.863 120.500 -0.205 0.000 2.105 390 R HA 0.073 4.418 4.340 0.007 0.000 0.239 390 R C 1.276 177.601 176.300 0.042 0.000 1.135 390 R CA 1.314 57.375 56.100 -0.065 0.000 0.967 390 R CB -0.554 29.716 30.300 -0.050 0.000 0.861 390 R HN 0.533 nan 8.270 nan 0.000 0.442 391 T N -3.152 111.462 114.554 0.099 0.000 2.906 391 T HA 0.240 4.594 4.350 0.007 0.000 0.295 391 T C 1.038 175.925 174.700 0.311 0.000 1.075 391 T CA -0.216 61.986 62.100 0.170 0.000 1.005 391 T CB 1.665 70.593 68.868 0.099 0.000 1.136 391 T HN 0.247 nan 8.240 nan 0.000 0.498 392 T N -0.282 114.407 114.554 0.224 0.000 3.009 392 T HA -0.001 4.353 4.350 0.007 0.000 0.258 392 T C 2.211 176.963 174.700 0.086 0.000 1.063 392 T CA 1.331 63.518 62.100 0.145 0.000 1.139 392 T CB -0.726 68.165 68.868 0.038 0.000 0.890 392 T HN 0.707 nan 8.240 nan 0.000 0.471 393 S N 2.437 118.187 115.700 0.084 0.000 2.462 393 S HA -0.183 4.291 4.470 0.007 0.000 0.243 393 S C 2.268 176.916 174.600 0.081 0.000 1.003 393 S CA 1.473 59.709 58.200 0.061 0.000 0.970 393 S CB -1.138 62.092 63.200 0.050 0.000 0.762 393 S HN 0.780 nan 8.310 nan 0.000 0.510 394 S N 1.680 117.464 115.700 0.140 0.000 2.423 394 S HA 0.080 4.554 4.470 0.007 0.000 0.231 394 S C 1.179 175.872 174.600 0.155 0.000 1.014 394 S CA 0.846 59.144 58.200 0.164 0.000 0.965 394 S CB -0.876 62.468 63.200 0.240 0.000 0.785 394 S HN 0.761 nan 8.310 nan 0.000 0.495 395 L N 0.412 121.703 121.223 0.113 0.000 3.938 395 L HA -0.133 4.212 4.340 0.007 0.000 0.405 395 L C 1.352 178.229 176.870 0.012 0.000 1.202 395 L CA 0.701 55.542 54.840 0.001 0.000 0.920 395 L CB -2.280 39.788 42.059 0.016 0.000 2.054 395 L HN 0.783 nan 8.230 nan 0.000 0.815 396 W N 0.226 121.536 121.300 0.017 0.000 2.388 396 W HA -0.124 4.540 4.660 0.007 0.000 0.294 396 W C 1.709 178.244 176.519 0.026 0.000 1.212 396 W CA 1.219 58.578 57.345 0.022 0.000 1.271 396 W CB -0.871 28.599 29.460 0.017 0.000 1.126 396 W HN 0.247 nan 8.180 nan 0.000 0.535 397 K N 1.434 121.390 120.400 -0.740 0.000 2.001 397 K HA -0.206 4.119 4.320 0.007 0.000 0.214 397 K C 1.414 177.906 176.600 -0.181 0.000 1.050 397 K CA 2.298 58.250 56.287 -0.557 0.000 0.934 397 K CB -0.981 31.082 32.500 -0.728 0.000 0.718 397 K HN 0.129 nan 8.250 nan 0.000 0.443 398 D N 1.421 121.723 120.400 -0.164 0.000 2.087 398 D HA -0.155 4.490 4.640 0.007 0.000 0.192 398 D C 1.889 178.189 176.300 -0.001 0.000 0.993 398 D CA 1.427 55.383 54.000 -0.074 0.000 0.828 398 D CB -0.419 40.340 40.800 -0.069 0.000 0.968 398 D HN 0.217 nan 8.370 nan 0.000 0.448 399 K N 0.797 121.218 120.400 0.035 0.000 2.015 399 K HA -0.187 4.138 4.320 0.007 0.000 0.216 399 K C 2.292 178.957 176.600 0.107 0.000 1.052 399 K CA 1.726 58.061 56.287 0.080 0.000 0.937 399 K CB -0.460 32.105 32.500 0.109 0.000 0.719 399 K HN 0.152 nan 8.250 nan 0.000 0.446 400 A N 1.470 124.377 122.820 0.145 0.000 1.892 400 A HA -0.212 4.112 4.320 0.007 0.000 0.218 400 A C 2.429 180.099 177.584 0.144 0.000 1.188 400 A CA 2.193 54.340 52.037 0.183 0.000 0.631 400 A CB -1.031 18.115 19.000 0.243 0.000 0.822 400 A HN 0.399 nan 8.150 nan 0.000 0.447 401 A N -0.487 122.382 122.820 0.082 0.000 1.859 401 A HA -0.104 4.221 4.320 0.007 0.000 0.217 401 A C 2.246 179.861 177.584 0.053 0.000 1.198 401 A CA 2.210 54.275 52.037 0.047 0.000 0.629 401 A CB -1.285 17.708 19.000 -0.012 0.000 0.830 401 A HN 0.557 nan 8.150 nan 0.000 0.446 402 V N 0.457 120.403 119.914 0.053 0.000 2.278 402 V HA -0.294 3.830 4.120 0.007 0.000 0.251 402 V C 2.571 178.712 176.094 0.079 0.000 1.062 402 V CA 2.349 64.688 62.300 0.066 0.000 1.038 402 V CB -0.907 30.957 31.823 0.068 0.000 0.646 402 V HN 0.548 nan 8.190 nan 0.000 0.447 403 E N -0.223 120.039 120.200 0.104 0.000 2.110 403 E HA -0.145 4.209 4.350 0.007 0.000 0.193 403 E C 2.101 178.762 176.600 0.102 0.000 0.988 403 E CA 1.272 57.750 56.400 0.131 0.000 0.804 403 E CB -0.335 29.428 29.700 0.106 0.000 0.745 403 E HN 0.619 nan 8.360 nan 0.000 0.458 404 I N 1.484 122.127 120.570 0.122 0.000 2.202 404 I HA -0.242 3.932 4.170 0.007 0.000 0.242 404 I C 2.178 178.300 176.117 0.007 0.000 1.091 404 I CA 0.754 62.134 61.300 0.132 0.000 1.368 404 I CB -0.297 37.832 38.000 0.214 0.000 1.058 404 I HN 0.070 nan 8.210 nan 0.000 0.410 405 N N 0.835 119.539 118.700 0.007 0.000 2.036 405 N HA -0.208 4.537 4.740 0.007 0.000 0.195 405 N C 1.933 177.415 175.510 -0.047 0.000 1.037 405 N CA 1.313 54.349 53.050 -0.023 0.000 0.855 405 N CB -0.337 38.163 38.487 0.022 0.000 1.033 405 N HN 0.171 nan 8.380 nan 0.000 0.423 406 L N 1.900 123.099 121.223 -0.041 0.000 2.013 406 L HA -0.137 4.207 4.340 0.007 0.000 0.212 406 L C 2.379 179.124 176.870 -0.209 0.000 1.073 406 L CA 1.616 56.389 54.840 -0.111 0.000 0.753 406 L CB -1.508 40.479 42.059 -0.121 0.000 0.890 406 L HN 0.098 nan 8.230 nan 0.000 0.432 407 A N -1.158 121.503 122.820 -0.265 0.000 1.892 407 A HA -0.200 4.124 4.320 0.007 0.000 0.218 407 A C 2.362 179.842 177.584 -0.172 0.000 1.188 407 A CA 2.271 54.063 52.037 -0.409 0.000 0.631 407 A CB -1.051 17.331 19.000 -1.031 0.000 0.822 407 A HN 0.316 nan 8.150 nan 0.000 0.447 408 V N -0.049 119.798 119.914 -0.111 0.000 2.255 408 V HA -0.280 3.844 4.120 0.007 0.000 0.247 408 V C 2.582 178.650 176.094 -0.043 0.000 1.051 408 V CA 2.081 64.339 62.300 -0.069 0.000 1.018 408 V CB -0.804 30.911 31.823 -0.180 0.000 0.641 408 V HN 0.579 nan 8.190 nan 0.000 0.445 409 L N -0.711 120.472 121.223 -0.067 0.000 2.079 409 L HA -0.241 4.103 4.340 0.007 0.000 0.210 409 L C 2.577 179.462 176.870 0.024 0.000 1.081 409 L CA 1.985 56.806 54.840 -0.032 0.000 0.752 409 L CB -0.724 41.313 42.059 -0.037 0.000 0.896 409 L HN 0.452 nan 8.230 nan 0.000 0.433 410 H N -0.366 118.652 119.070 -0.087 0.000 2.353 410 H HA -0.119 4.441 4.556 0.008 0.000 0.300 410 H C 2.330 177.652 175.328 -0.010 0.000 1.090 410 H CA 1.832 57.827 56.048 -0.089 0.000 1.327 410 H CB 0.165 29.812 29.762 -0.193 0.000 1.383 410 H HN 0.215 nan 8.280 nan 0.000 0.508 411 S N -0.681 115.047 115.700 0.047 0.000 2.414 411 S HA -0.043 4.431 4.470 0.007 0.000 0.227 411 S C 1.804 176.440 174.600 0.061 0.000 1.022 411 S CA 0.635 58.864 58.200 0.048 0.000 0.958 411 S CB -0.238 63.047 63.200 0.142 0.000 0.797 411 S HN 0.247 nan 8.310 nan 0.000 0.493 412 F N 2.000 121.911 119.950 -0.065 0.000 2.128 412 F HA 0.018 4.549 4.527 0.007 0.000 0.295 412 F C 2.723 178.474 175.800 -0.081 0.000 1.100 412 F CA 0.840 58.818 58.000 -0.036 0.000 1.260 412 F CB -0.886 38.116 39.000 0.003 0.000 1.009 412 F HN 0.108 nan 8.300 nan 0.000 0.476 413 Q N -0.027 119.824 119.800 0.085 0.000 2.082 413 Q HA -0.279 4.066 4.340 0.007 0.000 0.211 413 Q C 2.133 178.053 176.000 -0.133 0.000 1.002 413 Q CA 2.407 58.178 55.803 -0.055 0.000 0.868 413 Q CB -0.523 28.146 28.738 -0.114 0.000 0.931 413 Q HN 0.456 nan 8.270 nan 0.000 0.414 414 L N -1.268 119.815 121.223 -0.233 0.000 2.395 414 L HA 0.176 4.521 4.340 0.007 0.000 0.218 414 L C 1.510 178.298 176.870 -0.136 0.000 1.130 414 L CA 1.625 56.325 54.840 -0.233 0.000 0.826 414 L CB -0.090 41.751 42.059 -0.364 0.000 0.941 414 L HN 0.100 nan 8.230 nan 0.000 0.451 415 A N -1.005 121.741 122.820 -0.124 0.000 2.308 415 A HA 0.180 4.504 4.320 0.007 0.000 0.217 415 A C 0.760 178.284 177.584 -0.101 0.000 1.216 415 A CA -0.191 51.775 52.037 -0.119 0.000 0.864 415 A CB -0.235 18.660 19.000 -0.174 0.000 0.902 415 A HN 0.352 nan 8.150 nan 0.000 0.499 416 K N -0.600 119.749 120.400 -0.084 0.000 3.239 416 K HA -0.116 4.208 4.320 0.007 0.000 0.270 416 K C -0.930 175.634 176.600 -0.060 0.000 1.049 416 K CA 0.737 56.985 56.287 -0.066 0.000 0.769 416 K CB -2.238 30.225 32.500 -0.061 0.000 1.305 416 K HN 0.272 nan 8.250 nan 0.000 0.469 417 V N 1.414 121.304 119.914 -0.039 0.000 2.419 417 V HA 0.097 4.221 4.120 0.007 0.000 0.287 417 V C 0.501 176.674 176.094 0.132 0.000 1.017 417 V CA -0.740 61.556 62.300 -0.007 0.000 0.844 417 V CB 1.945 33.669 31.823 -0.166 0.000 1.011 417 V HN 0.369 nan 8.190 nan 0.000 0.429 418 T N 6.394 120.967 114.554 0.031 0.000 2.777 418 T HA 0.192 4.547 4.350 0.007 0.000 0.273 418 T C -0.210 174.534 174.700 0.073 0.000 1.016 418 T CA 1.326 63.360 62.100 -0.110 0.000 1.156 418 T CB -0.022 68.619 68.868 -0.379 0.000 1.019 418 T HN 0.565 nan 8.240 nan 0.000 0.503 419 I N 2.437 123.000 120.570 -0.012 0.000 3.066 419 I HA 0.662 4.836 4.170 0.007 0.000 0.307 419 I C -1.591 174.567 176.117 0.068 0.000 1.366 419 I CA -1.034 60.324 61.300 0.096 0.000 0.972 419 I CB 2.108 40.137 38.000 0.049 0.000 1.307 419 I HN 0.445 nan 8.210 nan 0.000 0.470 420 V N 5.855 125.861 119.914 0.153 0.000 2.668 420 V HA 0.420 4.544 4.120 0.007 0.000 0.304 420 V C -1.175 174.981 176.094 0.103 0.000 1.071 420 V CA -0.441 61.952 62.300 0.156 0.000 0.894 420 V CB 1.828 33.836 31.823 0.309 0.000 1.008 420 V HN 0.806 nan 8.190 nan 0.000 0.425 421 D N 5.822 126.255 120.400 0.055 0.000 2.357 421 D HA 0.089 4.733 4.640 0.007 0.000 0.242 421 D C 0.969 177.283 176.300 0.024 0.000 1.153 421 D CA 0.074 54.082 54.000 0.013 0.000 0.918 421 D CB 0.881 41.653 40.800 -0.047 0.000 1.181 421 D HN 0.832 nan 8.370 nan 0.000 0.435 422 H N 0.845 119.919 119.070 0.008 0.000 2.423 422 H HA -0.120 4.440 4.556 0.007 0.000 0.297 422 H C 1.380 176.666 175.328 -0.070 0.000 1.075 422 H CA 1.010 57.013 56.048 -0.076 0.000 1.342 422 H CB -0.598 29.055 29.762 -0.182 0.000 1.395 422 H HN 0.559 nan 8.280 nan 0.000 0.530 423 H N 1.291 120.268 119.070 -0.155 0.000 2.326 423 H HA 0.063 4.623 4.556 0.007 0.000 0.301 423 H C 2.457 177.792 175.328 0.012 0.000 1.081 423 H CA 1.298 57.318 56.048 -0.047 0.000 1.334 423 H CB -0.092 29.600 29.762 -0.118 0.000 1.385 423 H HN 0.509 nan 8.280 nan 0.000 0.504 424 A N 1.127 124.027 122.820 0.133 0.000 2.015 424 A HA 0.018 4.342 4.320 0.007 0.000 0.219 424 A C 2.602 180.266 177.584 0.133 0.000 1.163 424 A CA 1.226 53.330 52.037 0.111 0.000 0.646 424 A CB -0.468 18.581 19.000 0.081 0.000 0.806 424 A HN 0.435 nan 8.150 nan 0.000 0.448 425 A N -0.246 122.656 122.820 0.136 0.000 1.898 425 A HA 0.004 4.328 4.320 0.007 0.000 0.214 425 A C 2.413 180.096 177.584 0.165 0.000 1.183 425 A CA 2.125 54.255 52.037 0.155 0.000 0.622 425 A CB -1.148 17.933 19.000 0.134 0.000 0.824 425 A HN 0.610 nan 8.150 nan 0.000 0.444 426 T N -2.002 112.635 114.554 0.139 0.000 2.701 426 T HA -0.114 4.241 4.350 0.007 0.000 0.263 426 T C 1.712 176.536 174.700 0.206 0.000 1.040 426 T CA 1.355 63.556 62.100 0.167 0.000 1.147 426 T CB -1.073 67.858 68.868 0.105 0.000 0.865 426 T HN 0.038 nan 8.240 nan 0.000 0.426 427 V N 2.978 122.992 119.914 0.165 0.000 2.363 427 V HA -0.247 3.877 4.120 0.007 0.000 0.254 427 V C 3.158 179.342 176.094 0.150 0.000 1.074 427 V CA 2.419 64.806 62.300 0.146 0.000 1.069 427 V CB -1.138 30.754 31.823 0.115 0.000 0.659 427 V HN 0.848 nan 8.190 nan 0.000 0.455 428 S N -1.177 114.624 115.700 0.168 0.000 2.446 428 S HA -0.100 4.374 4.470 0.007 0.000 0.225 428 S C 1.864 176.579 174.600 0.192 0.000 1.016 428 S CA 0.940 59.235 58.200 0.159 0.000 0.943 428 S CB -0.567 62.729 63.200 0.160 0.000 0.786 428 S HN 0.495 nan 8.310 nan 0.000 0.508 429 F N 2.959 122.963 119.950 0.090 0.000 2.102 429 F HA -0.020 4.511 4.527 0.007 0.000 0.298 429 F C 2.337 178.220 175.800 0.137 0.000 1.105 429 F CA 1.548 59.607 58.000 0.099 0.000 1.239 429 F CB -0.400 38.638 39.000 0.063 0.000 0.991 429 F HN 0.070 nan 8.300 nan 0.000 0.474 430 M N 0.082 119.783 119.600 0.167 0.000 2.144 430 M HA -0.250 4.235 4.480 0.007 0.000 0.260 430 M C 2.150 178.441 176.300 -0.014 0.000 1.067 430 M CA 1.636 56.975 55.300 0.064 0.000 1.095 430 M CB -1.300 31.382 32.600 0.137 0.000 1.365 430 M HN 0.099 nan 8.290 nan 0.000 0.406 431 K N -0.070 120.341 120.400 0.019 0.000 2.009 431 K HA -0.222 4.103 4.320 0.007 0.000 0.210 431 K C 1.977 178.550 176.600 -0.044 0.000 1.049 431 K CA 2.011 58.300 56.287 0.004 0.000 0.929 431 K CB -0.743 31.781 32.500 0.041 0.000 0.714 431 K HN 0.421 nan 8.250 nan 0.000 0.440 432 H N -0.152 118.816 119.070 -0.170 0.000 2.353 432 H HA -0.060 4.500 4.556 0.007 0.000 0.298 432 H C 1.732 176.879 175.328 -0.301 0.000 1.103 432 H CA 2.216 58.129 56.048 -0.225 0.000 1.293 432 H CB -0.173 29.399 29.762 -0.316 0.000 1.372 432 H HN 0.185 nan 8.280 nan 0.000 0.501 433 L N -0.302 120.660 121.223 -0.434 0.000 2.083 433 L HA -0.147 4.197 4.340 0.007 0.000 0.209 433 L C 2.219 178.948 176.870 -0.236 0.000 1.083 433 L CA 1.727 56.339 54.840 -0.380 0.000 0.752 433 L CB -0.382 41.512 42.059 -0.275 0.000 0.899 433 L HN 0.391 nan 8.230 nan 0.000 0.433 434 D N -0.453 119.850 120.400 -0.163 0.000 2.224 434 D HA -0.144 4.500 4.640 0.007 0.000 0.205 434 D C 1.840 178.073 176.300 -0.112 0.000 0.965 434 D CA 0.857 54.797 54.000 -0.101 0.000 0.852 434 D CB 0.154 40.920 40.800 -0.057 0.000 0.947 434 D HN 0.186 nan 8.370 nan 0.000 0.494 435 N N 0.600 119.209 118.700 -0.151 0.000 2.083 435 N HA -0.105 4.639 4.740 0.007 0.000 0.190 435 N C 1.527 176.932 175.510 -0.175 0.000 1.047 435 N CA 0.790 53.761 53.050 -0.131 0.000 0.845 435 N CB -0.541 37.883 38.487 -0.105 0.000 1.025 435 N HN 0.172 nan 8.380 nan 0.000 0.428 436 E N 0.838 120.841 120.200 -0.329 0.000 2.393 436 E HA -0.196 4.158 4.350 0.007 0.000 0.201 436 E C 1.641 178.136 176.600 -0.175 0.000 1.025 436 E CA 0.692 56.906 56.400 -0.310 0.000 0.856 436 E CB -0.008 29.404 29.700 -0.481 0.000 0.771 436 E HN 0.393 nan 8.360 nan 0.000 0.526 437 Q N 0.505 120.221 119.800 -0.141 0.000 2.212 437 Q HA -0.021 4.324 4.340 0.007 0.000 0.199 437 Q C 1.763 177.721 176.000 -0.071 0.000 0.950 437 Q CA 1.119 56.869 55.803 -0.089 0.000 0.863 437 Q CB 0.169 28.863 28.738 -0.074 0.000 0.944 437 Q HN -0.061 nan 8.270 nan 0.000 0.465 438 K N -0.679 119.680 120.400 -0.070 0.000 2.155 438 K HA 0.111 4.435 4.320 0.007 0.000 0.203 438 K C 1.563 178.138 176.600 -0.043 0.000 1.052 438 K CA 1.124 57.382 56.287 -0.048 0.000 0.948 438 K CB -0.091 32.386 32.500 -0.039 0.000 0.728 438 K HN 0.280 nan 8.250 nan 0.000 0.448 439 A N 0.236 123.025 122.820 -0.051 0.000 1.884 439 A HA 0.060 4.384 4.320 0.007 0.000 0.212 439 A C 1.773 179.332 177.584 -0.041 0.000 1.265 439 A CA 0.782 52.798 52.037 -0.035 0.000 0.626 439 A CB -0.033 18.951 19.000 -0.027 0.000 0.943 439 A HN 0.099 nan 8.150 nan 0.000 0.466 440 R N -1.594 118.868 120.500 -0.063 0.000 2.308 440 R HA 0.240 4.585 4.340 0.007 0.000 0.202 440 R C 0.983 177.254 176.300 -0.049 0.000 0.898 440 R CA 0.654 56.723 56.100 -0.051 0.000 1.046 440 R CB 0.500 30.763 30.300 -0.061 0.000 1.026 440 R HN 0.764 nan 8.270 nan 0.000 0.512 441 G N 0.768 109.532 108.800 -0.059 0.000 2.136 441 G HA2 -0.198 3.766 3.960 0.007 0.000 0.242 441 G HA3 -0.198 3.766 3.960 0.007 0.000 0.242 441 G C 0.187 175.065 174.900 -0.037 0.000 0.989 441 G CA -0.021 45.040 45.100 -0.064 0.000 0.682 441 G HN 0.712 nan 8.290 nan 0.000 0.522 442 G N -2.290 106.502 108.800 -0.013 0.000 2.361 442 G HA2 0.556 4.520 3.960 0.007 0.000 0.299 442 G HA3 0.556 4.520 3.960 0.007 0.000 0.299 442 G C -0.968 173.971 174.900 0.064 0.000 1.544 442 G CA 0.338 45.474 45.100 0.059 0.000 0.860 442 G HN 1.712 nan 8.290 nan 0.000 0.610 443 C N 2.762 122.118 119.300 0.093 0.000 2.516 443 C HA 0.836 5.300 4.460 0.007 0.000 0.338 443 C C -2.435 172.579 174.990 0.040 0.000 1.132 443 C CA -1.497 57.533 59.018 0.020 0.000 1.310 443 C CB 1.474 29.186 27.740 -0.047 0.000 1.898 443 C HN 0.669 nan 8.230 nan 0.000 0.452 444 P HA 0.500 nan 4.420 nan 0.000 0.279 444 P C -0.927 176.312 177.300 -0.101 0.000 1.239 444 P CA 0.203 63.018 63.100 -0.475 0.000 0.789 444 P CB 1.461 32.514 31.700 -1.079 0.000 0.933 445 A N 1.822 124.645 122.820 0.005 0.000 2.517 445 A HA 0.341 4.665 4.320 0.007 0.000 0.297 445 A C -0.948 176.696 177.584 0.099 0.000 1.050 445 A CA -0.561 51.531 52.037 0.091 0.000 0.694 445 A CB 1.110 20.251 19.000 0.234 0.000 1.277 445 A HN 0.444 nan 8.150 nan 0.000 0.400 446 D N 2.081 122.523 120.400 0.069 0.000 2.483 446 D HA 0.093 4.737 4.640 0.007 0.000 0.220 446 D C 0.986 177.408 176.300 0.203 0.000 1.173 446 D CA -0.208 53.877 54.000 0.140 0.000 0.964 446 D CB 0.088 40.935 40.800 0.079 0.000 1.046 446 D HN 0.600 nan 8.370 nan 0.000 0.517 447 W N 3.920 125.243 121.300 0.038 0.000 2.284 447 W HA -0.413 4.251 4.660 0.008 0.000 0.337 447 W C 2.192 178.718 176.519 0.012 0.000 1.322 447 W CA 2.896 60.240 57.345 -0.001 0.000 1.245 447 W CB -0.321 29.119 29.460 -0.033 0.000 1.141 447 W HN 0.514 nan 8.180 nan 0.000 0.465 448 A N -1.566 121.556 122.820 0.504 0.000 2.104 448 A HA -0.257 4.067 4.320 0.007 0.000 0.223 448 A C 1.454 179.088 177.584 0.084 0.000 1.164 448 A CA 2.001 54.229 52.037 0.317 0.000 0.659 448 A CB -1.210 17.980 19.000 0.316 0.000 0.808 448 A HN 0.617 nan 8.150 nan 0.000 0.465 449 W N -1.244 120.018 121.300 -0.063 0.000 2.777 449 W HA 0.226 4.890 4.660 0.007 0.000 0.260 449 W C 1.963 178.359 176.519 -0.205 0.000 1.194 449 W CA -0.038 57.243 57.345 -0.106 0.000 1.447 449 W CB -0.035 29.387 29.460 -0.063 0.000 1.009 449 W HN 0.103 nan 8.180 nan 0.000 0.613 450 I N 0.359 120.880 120.570 -0.082 0.000 2.163 450 I HA -0.126 4.048 4.170 0.007 0.000 0.240 450 I C 0.734 176.614 176.117 -0.395 0.000 1.081 450 I CA 0.986 62.092 61.300 -0.322 0.000 1.353 450 I CB -1.728 35.968 38.000 -0.507 0.000 1.054 450 I HN -0.418 nan 8.210 nan 0.000 0.407 451 V N 4.014 123.582 119.914 -0.577 0.000 2.493 451 V HA 0.027 4.151 4.120 0.007 0.000 0.292 451 V C -1.823 174.049 176.094 -0.369 0.000 1.016 451 V CA -0.934 61.022 62.300 -0.573 0.000 1.097 451 V CB -0.574 30.657 31.823 -0.986 0.000 0.947 451 V HN 0.160 nan 8.190 nan 0.000 0.479 452 P HA 0.049 nan 4.420 nan 0.000 0.269 452 P C -1.806 175.337 177.300 -0.261 0.000 1.205 452 P CA -0.824 62.116 63.100 -0.267 0.000 0.780 452 P CB -0.003 31.516 31.700 -0.302 0.000 0.858 453 P HA 0.094 nan 4.420 nan 0.000 0.249 453 P C 0.028 177.202 177.300 -0.209 0.000 1.229 453 P CA 0.890 63.857 63.100 -0.221 0.000 0.788 453 P CB 0.239 31.808 31.700 -0.219 0.000 1.072 454 I N -5.045 115.356 120.570 -0.283 0.000 3.145 454 I HA 0.369 4.544 4.170 0.007 0.000 0.313 454 I C 0.256 176.211 176.117 -0.270 0.000 1.122 454 I CA -1.394 59.758 61.300 -0.247 0.000 0.987 454 I CB 1.532 39.377 38.000 -0.257 0.000 1.236 454 I HN -0.418 nan 8.210 nan 0.000 0.453 455 S N 1.123 116.735 115.700 -0.146 0.000 3.419 455 S HA -0.230 4.245 4.470 0.007 0.000 0.350 455 S C 1.470 176.010 174.600 -0.100 0.000 1.128 455 S CA 0.810 58.961 58.200 -0.081 0.000 0.999 455 S CB -1.919 61.288 63.200 0.011 0.000 0.923 455 S HN 1.286 nan 8.310 nan 0.000 0.522 456 G N 2.421 111.168 108.800 -0.089 0.000 2.853 456 G HA2 -0.436 3.528 3.960 0.007 0.000 0.234 456 G HA3 -0.436 3.528 3.960 0.007 0.000 0.234 456 G C 1.564 176.430 174.900 -0.056 0.000 1.198 456 G CA 2.402 47.508 45.100 0.010 0.000 0.767 456 G HN 1.385 nan 8.290 nan 0.000 0.657 457 S N -0.001 115.415 115.700 -0.474 0.000 2.406 457 S HA 0.054 4.528 4.470 0.007 0.000 0.228 457 S C 2.245 176.718 174.600 -0.212 0.000 1.020 457 S CA 1.251 58.860 58.200 -0.985 0.000 0.965 457 S CB -0.231 62.236 63.200 -1.223 0.000 0.798 457 S HN 0.092 nan 8.310 nan 0.000 0.488 458 L N 2.806 123.977 121.223 -0.087 0.000 2.351 458 L HA 0.022 4.366 4.340 0.007 0.000 0.220 458 L C 1.311 178.261 176.870 0.133 0.000 1.127 458 L CA 1.175 56.053 54.840 0.063 0.000 0.786 458 L CB -1.875 40.255 42.059 0.119 0.000 0.914 458 L HN 0.626 nan 8.230 nan 0.000 0.443 459 T N -4.847 109.763 114.554 0.095 0.000 2.875 459 T HA 0.325 4.679 4.350 0.007 0.000 0.284 459 T C -1.697 173.146 174.700 0.239 0.000 0.995 459 T CA -1.942 60.239 62.100 0.135 0.000 1.060 459 T CB 1.533 70.432 68.868 0.050 0.000 0.967 459 T HN -0.169 nan 8.240 nan 0.000 0.476 460 P HA -0.125 nan 4.420 nan 0.000 0.218 460 P C 1.898 179.404 177.300 0.342 0.000 1.148 460 P CA 0.805 64.073 63.100 0.280 0.000 0.822 460 P CB -0.306 31.515 31.700 0.202 0.000 0.784 461 V N -3.457 116.609 119.914 0.253 0.000 2.490 461 V HA -0.249 3.875 4.120 0.007 0.000 0.250 461 V C 2.124 178.352 176.094 0.223 0.000 1.061 461 V CA 1.518 63.937 62.300 0.199 0.000 1.064 461 V CB -2.067 29.765 31.823 0.014 0.000 0.670 461 V HN -0.021 nan 8.190 nan 0.000 0.461 462 F N 2.199 122.174 119.950 0.042 0.000 2.126 462 F HA -0.181 4.350 4.527 0.007 0.000 0.299 462 F C 2.382 178.335 175.800 0.255 0.000 1.096 462 F CA 2.126 60.172 58.000 0.077 0.000 1.255 462 F CB -0.557 38.408 39.000 -0.058 0.000 0.997 462 F HN 0.291 nan 8.300 nan 0.000 0.479 463 H N -0.644 118.830 119.070 0.674 0.000 2.566 463 H HA 0.080 4.640 4.556 0.007 0.000 0.280 463 H C 0.200 175.802 175.328 0.458 0.000 1.042 463 H CA 0.224 56.593 56.048 0.535 0.000 1.168 463 H CB -0.280 29.745 29.762 0.440 0.000 1.340 463 H HN 0.240 nan 8.280 nan 0.000 0.597 464 Q N 2.027 122.140 119.800 0.522 0.000 2.425 464 Q HA 0.138 4.483 4.340 0.007 0.000 0.254 464 Q C -0.564 175.699 176.000 0.440 0.000 1.032 464 Q CA -0.464 55.600 55.803 0.435 0.000 0.798 464 Q CB 0.427 29.392 28.738 0.380 0.000 1.210 464 Q HN 0.272 nan 8.270 nan 0.000 0.491 465 E N 3.587 123.988 120.200 0.335 0.000 2.481 465 E HA 0.057 4.411 4.350 0.007 0.000 0.263 465 E C -0.275 176.477 176.600 0.253 0.000 0.992 465 E CA 0.714 57.247 56.400 0.222 0.000 0.938 465 E CB 0.594 30.421 29.700 0.212 0.000 0.933 465 E HN 0.597 nan 8.360 nan 0.000 0.453 466 M N 1.240 120.983 119.600 0.238 0.000 2.631 466 M HA 0.478 4.963 4.480 0.007 0.000 0.288 466 M C -1.079 175.343 176.300 0.203 0.000 1.260 466 M CA -1.091 54.364 55.300 0.258 0.000 0.842 466 M CB 2.347 35.155 32.600 0.347 0.000 1.743 466 M HN 0.138 nan 8.290 nan 0.000 0.461 467 V N 1.204 121.252 119.914 0.224 0.000 2.483 467 V HA 0.375 4.500 4.120 0.007 0.000 0.297 467 V C -0.882 175.367 176.094 0.258 0.000 1.027 467 V CA -0.732 61.723 62.300 0.259 0.000 0.855 467 V CB 1.820 33.837 31.823 0.323 0.000 0.995 467 V HN 0.865 nan 8.190 nan 0.000 0.424 468 N N 3.412 122.238 118.700 0.211 0.000 2.443 468 N HA 0.752 5.497 4.740 0.007 0.000 0.295 468 N C -1.665 173.966 175.510 0.202 0.000 1.076 468 N CA -0.420 52.677 53.050 0.077 0.000 0.919 468 N CB 1.588 40.111 38.487 0.059 0.000 1.176 468 N HN 0.720 nan 8.380 nan 0.000 0.487 469 Y N 0.217 120.542 120.300 0.041 0.000 2.620 469 Y HA 0.419 4.973 4.550 0.007 0.000 0.331 469 Y C -1.610 174.303 175.900 0.022 0.000 1.173 469 Y CA -1.154 56.965 58.100 0.032 0.000 1.076 469 Y CB 0.374 38.858 38.460 0.041 0.000 1.336 469 Y HN 0.208 nan 8.280 nan 0.000 0.459 470 I N 3.723 124.390 120.570 0.163 0.000 2.365 470 I HA 0.515 4.689 4.170 0.007 0.000 0.291 470 I C -0.532 175.660 176.117 0.125 0.000 1.004 470 I CA -0.518 60.827 61.300 0.075 0.000 1.311 470 I CB 1.090 39.120 38.000 0.049 0.000 1.401 470 I HN 0.492 nan 8.210 nan 0.000 0.491 471 L N 4.582 125.843 121.223 0.063 0.000 2.354 471 L HA 0.570 4.914 4.340 0.007 0.000 0.264 471 L C -0.279 176.608 176.870 0.028 0.000 1.008 471 L CA -0.637 54.249 54.840 0.076 0.000 0.819 471 L CB 2.176 44.285 42.059 0.085 0.000 1.339 471 L HN 0.531 nan 8.230 nan 0.000 0.420 472 S N 1.361 117.091 115.700 0.051 0.000 2.482 472 S HA 0.680 5.154 4.470 0.007 0.000 0.303 472 S C -2.605 172.044 174.600 0.083 0.000 1.091 472 S CA -1.396 56.823 58.200 0.032 0.000 1.057 472 S CB 1.774 65.003 63.200 0.049 0.000 1.031 472 S HN 0.241 nan 8.310 nan 0.000 0.485 473 P HA 0.521 nan 4.420 nan 0.000 0.272 473 P C -1.391 175.803 177.300 -0.178 0.000 1.230 473 P CA -0.316 62.718 63.100 -0.109 0.000 0.788 473 P CB 0.706 32.310 31.700 -0.160 0.000 0.949 474 A N 0.859 123.512 122.820 -0.279 0.000 2.604 474 A HA 0.648 4.972 4.320 0.007 0.000 0.295 474 A C -1.541 175.794 177.584 -0.415 0.000 1.067 474 A CA -0.452 51.438 52.037 -0.246 0.000 0.683 474 A CB 0.613 19.557 19.000 -0.094 0.000 1.281 474 A HN 0.272 nan 8.150 nan 0.000 0.407 475 F N 1.077 120.988 119.950 -0.066 0.000 2.394 475 F HA 0.661 5.191 4.527 0.006 0.000 0.340 475 F C 0.981 176.777 175.800 -0.006 0.000 1.105 475 F CA 0.194 58.163 58.000 -0.051 0.000 1.124 475 F CB 1.379 40.319 39.000 -0.100 0.000 1.145 475 F HN 0.651 nan 8.300 nan 0.000 0.505 476 R N 1.916 122.548 120.500 0.220 0.000 2.832 476 R HA 0.366 4.710 4.340 0.007 0.000 0.271 476 R C -1.344 175.060 176.300 0.174 0.000 0.996 476 R CA -0.909 55.277 56.100 0.144 0.000 0.977 476 R CB 1.363 31.710 30.300 0.079 0.000 1.168 476 R HN 0.659 nan 8.270 nan 0.000 0.482 477 Y N 2.237 122.559 120.300 0.037 0.000 2.304 477 Y HA 0.135 4.689 4.550 0.007 0.000 0.327 477 Y C -0.666 175.237 175.900 0.005 0.000 1.209 477 Y CA 0.164 58.276 58.100 0.019 0.000 1.299 477 Y CB 0.845 39.298 38.460 -0.010 0.000 1.249 477 Y HN 0.517 nan 8.280 nan 0.000 0.519 478 Q N 6.111 125.362 119.800 -0.916 0.000 2.397 478 Q HA 0.567 4.912 4.340 0.007 0.000 0.275 478 Q C -2.972 172.455 176.000 -0.955 0.000 1.090 478 Q CA -2.523 52.864 55.803 -0.694 0.000 0.809 478 Q CB 2.133 30.673 28.738 -0.330 0.000 1.362 478 Q HN 0.399 nan 8.270 nan 0.000 0.431 479 P HA -0.145 nan 4.420 nan 0.000 0.268 479 P C -0.786 176.200 177.300 -0.523 0.000 1.171 479 P CA 0.509 63.389 63.100 -0.366 0.000 0.761 479 P CB 0.307 31.844 31.700 -0.271 0.000 0.786 480 D N 3.661 123.690 120.400 -0.619 0.000 2.389 480 D HA 0.050 4.694 4.640 0.007 0.000 0.247 480 D C -0.852 174.824 176.300 -1.039 0.000 1.128 480 D CA -1.419 51.963 54.000 -1.030 0.000 0.884 480 D CB 0.079 39.905 40.800 -1.623 0.000 1.194 480 D HN 0.273 nan 8.370 nan 0.000 0.441 481 P HA -0.097 nan 4.420 nan 0.000 0.217 481 P C 0.586 177.605 177.300 -0.468 0.000 1.150 481 P CA 0.772 63.497 63.100 -0.626 0.000 0.832 481 P CB 0.001 31.237 31.700 -0.773 0.000 0.787 482 W N 0.000 120.934 121.300 -0.610 0.000 2.388 482 W HA 0.000 4.664 4.660 0.007 0.000 0.303 482 W CA 0.000 57.154 57.345 -0.319 0.000 1.226 482 W CB 0.000 29.278 29.460 -0.303 0.000 1.126 482 W HN 0.000 nan 8.180 nan 0.000 0.535