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 1uth_1_B DATA FIRST_RESID 76 DATA SEQUENCE ALNTLETALT TRDSFDPFAS TRTFNLAMTD IGEMYFMPPL MEALAQRAPH DATA SEQUENCE IQISTLRPGA GNLKEDMESG AVDLALGLLP ELQTGFFQRR LFRHRYVCMF DATA SEQUENCE RKDHPSAKSP MSLKQFSELE HVGVVALNTG HGEVDGLLER AGIKRRMRLV DATA SEQUENCE VPHFIAIGPI LHSTDLIATV PQRFAVRCEV PFGLTTSPHP AKLPDIAINL DATA SEQUENCE FWHAKYNRDP GNMWLRQLFV ELFSEA 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 76 A HA 0.000 nan 4.320 nan 0.000 0.244 76 A C 0.000 177.579 177.584 -0.009 0.000 1.274 76 A CA 0.000 52.026 52.037 -0.018 0.000 0.836 76 A CB 0.000 18.989 19.000 -0.018 0.000 0.831 77 L N 0.591 121.811 121.223 -0.005 0.000 2.554 77 L HA 0.435 4.775 4.340 -0.000 0.000 0.226 77 L C 1.820 178.689 176.870 -0.000 0.000 1.137 77 L CA 2.305 57.144 54.840 -0.002 0.000 0.863 77 L CB -2.608 39.450 42.059 -0.002 0.000 0.985 77 L HN 1.034 nan 8.230 nan 0.000 0.451 78 N N -0.893 117.808 118.700 0.001 0.000 2.336 78 N HA 0.228 4.967 4.740 -0.000 0.000 0.189 78 N C 1.800 177.310 175.510 0.001 0.000 1.113 78 N CA 1.372 54.423 53.050 0.002 0.000 0.858 78 N CB -0.541 nan 38.487 nan 0.000 0.970 78 N HN 0.731 nan 8.380 nan 0.000 0.471 79 T N -1.381 113.175 114.554 0.004 0.000 3.035 79 T HA 0.455 4.805 4.350 -0.000 0.000 0.259 79 T C 2.422 177.127 174.700 0.008 0.000 1.078 79 T CA 1.614 63.720 62.100 0.010 0.000 1.132 79 T CB -0.467 68.412 68.868 0.018 0.000 0.900 79 T HN 0.624 nan 8.240 nan 0.000 0.480 80 L N 0.710 121.936 121.223 0.004 0.000 2.313 80 L HA 0.568 4.908 4.340 -0.000 0.000 0.214 80 L C 2.577 179.447 176.870 -0.000 0.000 1.119 80 L CA 2.102 56.944 54.840 0.003 0.000 0.809 80 L CB -1.766 40.294 42.059 0.003 0.000 0.933 80 L HN 0.700 nan 8.230 nan 0.000 0.449 81 E N -0.502 119.695 120.200 -0.004 0.000 2.102 81 E HA 0.069 4.419 4.350 -0.000 0.000 0.190 81 E C 2.114 178.705 176.600 -0.015 0.000 0.971 81 E CA 1.429 57.825 56.400 -0.008 0.000 0.821 81 E CB -1.223 28.472 29.700 -0.008 0.000 0.777 81 E HN 0.803 nan 8.360 nan 0.000 0.460 82 T N -0.987 113.555 114.554 -0.021 0.000 3.129 82 T HA 0.592 4.942 4.350 -0.000 0.000 0.251 82 T C 1.908 176.590 174.700 -0.030 0.000 1.117 82 T CA 1.400 63.476 62.100 -0.041 0.000 1.034 82 T CB -0.144 68.684 68.868 -0.068 0.000 0.968 82 T HN 0.503 nan 8.240 nan 0.000 0.526 83 A N 0.092 122.905 122.820 -0.011 0.000 2.035 83 A HA 0.577 4.897 4.320 -0.000 0.000 0.208 83 A C 2.503 180.087 177.584 -0.001 0.000 1.206 83 A CA 0.977 53.012 52.037 -0.002 0.000 0.773 83 A CB -0.580 18.425 19.000 0.009 0.000 0.878 83 A HN 0.796 nan 8.150 nan 0.000 0.469 84 L N -0.260 120.962 121.223 -0.002 0.000 2.376 84 L HA 0.179 4.519 4.340 -0.000 0.000 0.219 84 L C 1.425 178.295 176.870 -0.001 0.000 1.133 84 L CA 1.688 56.529 54.840 -0.000 0.000 0.816 84 L CB -1.985 40.074 42.059 0.000 0.000 0.933 84 L HN 0.324 nan 8.230 nan 0.000 0.449 85 T N 0.258 114.808 114.554 -0.005 0.000 2.918 85 T HA 0.334 4.684 4.350 -0.000 0.000 0.302 85 T C 0.631 175.332 174.700 0.001 0.000 1.045 85 T CA 0.433 62.530 62.100 -0.005 0.000 1.114 85 T CB 0.776 69.636 68.868 -0.012 0.000 0.965 85 T HN 0.559 nan 8.240 nan 0.000 0.540 86 T N 1.721 116.278 114.554 0.005 0.000 2.930 86 T HA 0.458 4.808 4.350 -0.000 0.000 0.306 86 T C 0.418 175.127 174.700 0.015 0.000 1.045 86 T CA -0.639 61.467 62.100 0.010 0.000 1.134 86 T CB 0.077 68.951 68.868 0.010 0.000 0.961 86 T HN 0.754 nan 8.240 nan 0.000 0.545 87 R N 3.621 124.134 120.500 0.021 0.000 2.297 87 R HA 0.390 4.730 4.340 -0.000 0.000 0.308 87 R C -0.077 176.250 176.300 0.044 0.000 1.029 87 R CA -0.671 55.449 56.100 0.033 0.000 0.929 87 R CB -0.297 30.024 30.300 0.035 0.000 1.046 87 R HN 0.907 nan 8.270 nan 0.000 0.461 88 D N 1.397 121.832 120.400 0.058 0.000 2.487 88 D HA 0.126 4.766 4.640 -0.000 0.000 0.243 88 D C 0.083 176.438 176.300 0.092 0.000 1.154 88 D CA 0.970 55.011 54.000 0.068 0.000 0.876 88 D CB 0.802 41.650 40.800 0.080 0.000 1.161 88 D HN 0.613 nan 8.370 nan 0.000 0.478 89 S N 1.733 117.477 115.700 0.073 0.000 2.576 89 S HA 0.244 4.714 4.470 -0.000 0.000 0.272 89 S C -0.300 174.391 174.600 0.152 0.000 1.352 89 S CA -0.264 57.984 58.200 0.079 0.000 1.021 89 S CB 0.405 63.619 63.200 0.022 0.000 0.887 89 S HN 0.398 nan 8.310 nan 0.000 0.542 90 F N 1.904 121.833 119.950 -0.036 0.000 2.617 90 F HA 0.350 4.877 4.527 -0.000 0.000 0.325 90 F C -1.204 174.510 175.800 -0.144 0.000 1.179 90 F CA -0.892 57.065 58.000 -0.070 0.000 0.965 90 F CB 1.373 40.350 39.000 -0.038 0.000 1.232 90 F HN 0.478 nan 8.300 nan 0.000 0.461 91 D N 8.475 128.402 120.400 -0.788 0.000 2.440 91 D HA 0.396 5.036 4.640 -0.000 0.000 0.239 91 D C -2.012 173.678 176.300 -1.017 0.000 1.084 91 D CA -2.547 51.044 54.000 -0.681 0.000 0.843 91 D CB 2.406 42.983 40.800 -0.373 0.000 1.097 91 D HN 0.219 nan 8.370 nan 0.000 0.531 92 P HA -0.093 nan 4.420 nan 0.000 0.219 92 P C 1.384 178.545 177.300 -0.231 0.000 1.150 92 P CA 0.507 63.106 63.100 -0.835 0.000 0.814 92 P CB 0.114 31.378 31.700 -0.726 0.000 0.787 93 F N 0.518 120.286 119.950 -0.302 0.000 2.293 93 F HA 0.078 4.605 4.527 0.000 0.000 0.300 93 F C 2.431 178.188 175.800 -0.072 0.000 1.086 93 F CA 0.447 58.351 58.000 -0.160 0.000 1.375 93 F CB -1.566 37.374 39.000 -0.101 0.000 1.045 93 F HN -0.000 nan 8.300 nan 0.000 0.516 94 A N -1.514 121.326 122.820 0.033 0.000 2.259 94 A HA 0.123 4.443 4.320 -0.000 0.000 0.213 94 A C 1.297 178.860 177.584 -0.035 0.000 1.209 94 A CA 0.127 52.181 52.037 0.029 0.000 0.910 94 A CB -0.469 18.506 19.000 -0.042 0.000 0.946 94 A HN 0.084 nan 8.150 nan 0.000 0.497 95 S N 1.018 116.609 115.700 -0.182 0.000 2.552 95 S HA 0.226 4.696 4.470 -0.000 0.000 0.289 95 S C 1.202 175.818 174.600 0.026 0.000 1.304 95 S CA 0.771 58.884 58.200 -0.145 0.000 1.063 95 S CB 0.362 63.393 63.200 -0.281 0.000 0.848 95 S HN 0.647 nan 8.310 nan 0.000 0.499 96 T N 2.081 116.653 114.554 0.031 0.000 3.182 96 T HA 0.284 4.634 4.350 -0.000 0.000 0.277 96 T C 0.439 175.161 174.700 0.036 0.000 1.013 96 T CA -0.525 61.609 62.100 0.057 0.000 0.900 96 T CB -0.082 68.796 68.868 0.017 0.000 1.098 96 T HN 0.630 nan 8.240 nan 0.000 0.543 97 R N 1.523 122.037 120.500 0.022 0.000 2.698 97 R HA 0.230 4.570 4.340 -0.000 0.000 0.266 97 R C -0.772 175.456 176.300 -0.119 0.000 1.026 97 R CA 0.352 56.388 56.100 -0.106 0.000 1.102 97 R CB 0.127 30.284 30.300 -0.240 0.000 0.978 97 R HN 0.110 nan 8.270 nan 0.000 0.436 98 T N 5.127 119.578 114.554 -0.172 0.000 2.749 98 T HA 0.324 4.674 4.350 -0.000 0.000 0.287 98 T C -0.848 173.735 174.700 -0.195 0.000 0.970 98 T CA -0.128 61.926 62.100 -0.077 0.000 0.980 98 T CB 0.238 69.095 68.868 -0.020 0.000 0.924 98 T HN 0.310 nan 8.240 nan 0.000 0.456 99 F N 3.187 123.186 119.950 0.082 0.000 2.427 99 F HA 0.387 4.914 4.527 -0.000 0.000 0.346 99 F C 0.967 176.805 175.800 0.062 0.000 1.120 99 F CA -0.986 57.054 58.000 0.067 0.000 1.033 99 F CB 1.161 40.221 39.000 0.102 0.000 1.126 99 F HN 0.387 nan 8.300 nan 0.000 0.462 100 N N 5.534 124.349 118.700 0.193 0.000 2.419 100 N HA 0.508 5.248 4.740 -0.000 0.000 0.277 100 N C -1.202 174.380 175.510 0.120 0.000 1.006 100 N CA -0.371 52.755 53.050 0.127 0.000 0.923 100 N CB 2.037 40.565 38.487 0.067 0.000 1.140 100 N HN 0.480 nan 8.380 nan 0.000 0.488 101 L N 1.358 122.648 121.223 0.112 0.000 2.381 101 L HA 0.606 4.946 4.340 -0.000 0.000 0.274 101 L C 0.068 176.980 176.870 0.069 0.000 0.988 101 L CA -1.053 53.836 54.840 0.082 0.000 0.824 101 L CB 1.857 43.980 42.059 0.106 0.000 1.263 101 L HN 0.389 nan 8.230 nan 0.000 0.410 102 A N 5.973 128.820 122.820 0.046 0.000 2.301 102 A HA 0.919 5.239 4.320 -0.000 0.000 0.298 102 A C -0.236 177.385 177.584 0.062 0.000 1.185 102 A CA -0.314 51.752 52.037 0.047 0.000 0.830 102 A CB 0.794 19.809 19.000 0.025 0.000 1.112 102 A HN 0.823 nan 8.150 nan 0.000 0.508 103 M N 1.009 120.664 119.600 0.093 0.000 2.643 103 M HA 0.554 5.034 4.480 -0.000 0.000 0.276 103 M C -0.245 176.135 176.300 0.133 0.000 1.200 103 M CA -0.604 54.784 55.300 0.145 0.000 0.863 103 M CB 1.428 34.165 32.600 0.228 0.000 1.711 103 M HN 0.620 nan 8.290 nan 0.000 0.492 104 T N -2.486 112.162 114.554 0.156 0.000 2.770 104 T HA 0.228 4.578 4.350 -0.000 0.000 0.281 104 T C 0.831 175.595 174.700 0.106 0.000 0.981 104 T CA 0.351 62.524 62.100 0.121 0.000 0.955 104 T CB 0.520 69.479 68.868 0.152 0.000 1.060 104 T HN 0.830 nan 8.240 nan 0.000 0.531 105 D N 0.262 120.703 120.400 0.069 0.000 2.144 105 D HA -0.161 4.479 4.640 -0.000 0.000 0.199 105 D C 1.937 178.285 176.300 0.080 0.000 0.984 105 D CA 1.022 55.065 54.000 0.072 0.000 0.834 105 D CB -0.381 40.447 40.800 0.048 0.000 0.955 105 D HN 0.515 nan 8.370 nan 0.000 0.465 106 I N 1.160 121.731 120.570 0.001 0.000 2.315 106 I HA -0.082 4.088 4.170 -0.000 0.000 0.248 106 I C 2.647 178.788 176.117 0.040 0.000 1.117 106 I CA 1.238 62.486 61.300 -0.087 0.000 1.404 106 I CB -1.196 36.554 38.000 -0.417 0.000 1.071 106 I HN 0.168 nan 8.210 nan 0.000 0.419 107 G N 0.574 109.444 108.800 0.116 0.000 2.446 107 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.217 107 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.217 107 G C 1.610 176.662 174.900 0.254 0.000 1.168 107 G CA 0.798 46.030 45.100 0.219 0.000 0.771 107 G HN 0.405 nan 8.290 nan 0.000 0.551 108 E N -0.167 120.158 120.200 0.209 0.000 2.051 108 E HA -0.158 4.192 4.350 -0.000 0.000 0.192 108 E C 2.470 179.150 176.600 0.134 0.000 0.991 108 E CA 1.378 57.889 56.400 0.186 0.000 0.799 108 E CB -0.208 29.577 29.700 0.141 0.000 0.748 108 E HN 0.576 nan 8.360 nan 0.000 0.449 109 M N -0.609 119.057 119.600 0.112 0.000 2.296 109 M HA -0.145 4.335 4.480 -0.000 0.000 0.265 109 M C 1.878 178.203 176.300 0.041 0.000 1.064 109 M CA 1.332 56.683 55.300 0.085 0.000 1.109 109 M CB -0.133 32.539 32.600 0.120 0.000 1.396 109 M HN 0.158 nan 8.290 nan 0.000 0.430 110 Y N 0.305 120.533 120.300 -0.121 0.000 2.230 110 Y HA 0.089 4.639 4.550 -0.000 0.000 0.294 110 Y C 1.375 177.111 175.900 -0.273 0.000 1.120 110 Y CA 1.459 59.396 58.100 -0.271 0.000 1.129 110 Y CB -0.465 37.710 38.460 -0.475 0.000 1.040 110 Y HN 0.222 nan 8.280 nan 0.000 0.519 111 F N -1.005 118.770 119.950 -0.293 0.000 2.234 111 F HA -0.192 4.335 4.527 -0.000 0.000 0.296 111 F C 2.181 177.890 175.800 -0.151 0.000 1.089 111 F CA 0.460 58.183 58.000 -0.462 0.000 1.343 111 F CB -0.178 38.702 39.000 -0.200 0.000 1.040 111 F HN 0.071 nan 8.300 nan 0.000 0.498 112 M N -0.096 119.581 119.600 0.128 0.000 2.156 112 M HA -0.009 4.471 4.480 -0.000 0.000 0.264 112 M C -0.668 175.667 176.300 0.058 0.000 1.067 112 M CA 1.199 56.567 55.300 0.114 0.000 1.131 112 M CB -2.411 30.260 32.600 0.118 0.000 1.368 112 M HN -0.081 nan 8.290 nan 0.000 0.416 113 P HA -0.111 nan 4.420 nan 0.000 0.213 113 P C -1.270 176.028 177.300 -0.004 0.000 1.170 113 P CA 1.781 64.880 63.100 -0.002 0.000 0.898 113 P CB -1.574 30.110 31.700 -0.028 0.000 0.787 114 P HA -0.104 nan 4.420 nan 0.000 0.221 114 P C 1.710 178.997 177.300 -0.022 0.000 1.150 114 P CA 0.954 64.046 63.100 -0.014 0.000 0.800 114 P CB -0.336 31.367 31.700 0.005 0.000 0.787 115 L N -1.094 120.163 121.223 0.057 0.000 2.046 115 L HA -0.087 4.253 4.340 -0.000 0.000 0.208 115 L C 2.312 179.159 176.870 -0.038 0.000 1.077 115 L CA 2.026 56.841 54.840 -0.042 0.000 0.747 115 L CB -1.089 40.940 42.059 -0.050 0.000 0.896 115 L HN -0.179 nan 8.230 nan 0.000 0.432 116 M N -0.911 118.692 119.600 0.005 0.000 2.236 116 M HA -0.128 4.352 4.480 -0.000 0.000 0.266 116 M C 2.188 178.489 176.300 0.000 0.000 1.070 116 M CA 1.261 56.571 55.300 0.018 0.000 1.137 116 M CB -1.216 31.404 32.600 0.033 0.000 1.378 116 M HN 0.397 nan 8.290 nan 0.000 0.426 117 E N 0.327 120.518 120.200 -0.015 0.000 2.114 117 E HA -0.215 4.135 4.350 -0.000 0.000 0.199 117 E C 1.881 178.460 176.600 -0.035 0.000 1.008 117 E CA 1.724 58.107 56.400 -0.028 0.000 0.810 117 E CB 0.138 29.814 29.700 -0.039 0.000 0.739 117 E HN 0.456 nan 8.360 nan 0.000 0.456 118 A N 0.604 123.391 122.820 -0.055 0.000 1.897 118 A HA -0.066 4.254 4.320 -0.000 0.000 0.215 118 A C 2.168 179.751 177.584 -0.002 0.000 1.181 118 A CA 0.708 52.709 52.037 -0.060 0.000 0.620 118 A CB -0.465 18.453 19.000 -0.136 0.000 0.821 118 A HN 0.276 nan 8.150 nan 0.000 0.443 119 L N -0.634 120.600 121.223 0.018 0.000 2.191 119 L HA -0.180 4.160 4.340 -0.000 0.000 0.212 119 L C 3.016 179.920 176.870 0.057 0.000 1.103 119 L CA 0.825 55.721 54.840 0.093 0.000 0.769 119 L CB -0.506 41.619 42.059 0.109 0.000 0.908 119 L HN 0.461 nan 8.230 nan 0.000 0.438 120 A N -0.508 122.320 122.820 0.014 0.000 1.933 120 A HA -0.196 4.124 4.320 -0.000 0.000 0.218 120 A C 2.137 179.698 177.584 -0.039 0.000 1.175 120 A CA 1.258 53.285 52.037 -0.018 0.000 0.628 120 A CB -0.219 18.769 19.000 -0.020 0.000 0.814 120 A HN 0.398 nan 8.150 nan 0.000 0.444 121 Q N -1.020 118.769 119.800 -0.019 0.000 2.425 121 Q HA 0.107 4.447 4.340 -0.000 0.000 0.204 121 Q C 1.537 177.543 176.000 0.010 0.000 0.933 121 Q CA 0.645 56.431 55.803 -0.027 0.000 0.939 121 Q CB 0.193 28.921 28.738 -0.017 0.000 1.044 121 Q HN 0.734 nan 8.270 nan 0.000 0.513 122 R N -0.919 119.631 120.500 0.084 0.000 2.470 122 R HA 0.379 4.719 4.340 -0.000 0.000 0.210 122 R C 0.146 176.601 176.300 0.257 0.000 0.873 122 R CA 0.655 56.895 56.100 0.234 0.000 1.015 122 R CB 1.094 31.602 30.300 0.346 0.000 1.348 122 R HN -0.052 nan 8.270 nan 0.000 0.650 123 A N 1.512 124.422 122.820 0.150 0.000 3.307 123 A HA 0.329 4.649 4.320 -0.000 0.000 0.289 123 A C -2.384 175.182 177.584 -0.029 0.000 1.138 123 A CA -0.932 51.143 52.037 0.063 0.000 0.860 123 A CB 0.686 19.743 19.000 0.095 0.000 1.318 123 A HN -0.095 nan 8.150 nan 0.000 0.551 124 P HA -0.049 nan 4.420 nan 0.000 0.230 124 P C 0.564 177.637 177.300 -0.379 0.000 1.158 124 P CA 1.410 64.299 63.100 -0.352 0.000 0.769 124 P CB -0.123 31.262 31.700 -0.525 0.000 0.807 125 H N -1.571 117.519 119.070 0.034 0.000 2.755 125 H HA 0.227 4.783 4.556 -0.000 0.000 0.273 125 H C 1.200 176.565 175.328 0.061 0.000 1.055 125 H CA -0.653 55.413 56.048 0.031 0.000 1.191 125 H CB 0.011 29.774 29.762 0.002 0.000 1.536 125 H HN 0.159 nan 8.280 nan 0.000 0.529 126 I N -0.239 120.434 120.570 0.172 0.000 2.882 126 I HA 0.180 4.350 4.170 -0.000 0.000 0.286 126 I C -0.399 175.839 176.117 0.200 0.000 1.139 126 I CA -0.516 60.917 61.300 0.223 0.000 1.379 126 I CB 0.901 39.128 38.000 0.378 0.000 1.410 126 I HN 0.017 nan 8.210 nan 0.000 0.594 127 Q N 3.951 123.871 119.800 0.200 0.000 2.345 127 Q HA 0.641 4.981 4.340 -0.000 0.000 0.268 127 Q C -1.174 174.961 176.000 0.224 0.000 1.054 127 Q CA -0.933 54.971 55.803 0.168 0.000 0.835 127 Q CB 2.902 31.707 28.738 0.111 0.000 1.339 127 Q HN 0.504 nan 8.270 nan 0.000 0.447 128 I N 1.610 122.296 120.570 0.193 0.000 2.509 128 I HA 0.421 4.591 4.170 -0.000 0.000 0.293 128 I C -0.317 175.891 176.117 0.152 0.000 1.020 128 I CA -0.523 60.903 61.300 0.210 0.000 1.088 128 I CB 1.691 39.809 38.000 0.198 0.000 1.267 128 I HN 0.700 nan 8.210 nan 0.000 0.430 129 S N 2.879 118.666 115.700 0.146 0.000 2.541 129 S HA 0.845 5.315 4.470 -0.000 0.000 0.280 129 S C -0.341 174.328 174.600 0.114 0.000 1.112 129 S CA -0.626 57.642 58.200 0.113 0.000 0.925 129 S CB 2.243 65.495 63.200 0.086 0.000 1.067 129 S HN 0.699 nan 8.310 nan 0.000 0.479 130 T N 0.131 114.746 114.554 0.102 0.000 2.949 130 T HA 0.867 5.217 4.350 -0.000 0.000 0.287 130 T C -0.694 174.052 174.700 0.077 0.000 1.034 130 T CA -0.857 61.303 62.100 0.100 0.000 1.018 130 T CB 1.104 70.041 68.868 0.115 0.000 1.135 130 T HN 1.375 nan 8.240 nan 0.000 0.532 131 L N -2.030 119.236 121.223 0.071 0.000 2.710 131 L HA 0.660 5.000 4.340 -0.000 0.000 0.260 131 L C -1.011 175.888 176.870 0.049 0.000 0.993 131 L CA -1.300 53.572 54.840 0.053 0.000 0.877 131 L CB 0.948 43.033 42.059 0.044 0.000 1.461 131 L HN 0.657 nan 8.230 nan 0.000 0.413 132 R N 1.871 122.393 120.500 0.036 0.000 2.490 132 R HA 0.376 4.716 4.340 -0.000 0.000 0.280 132 R C -1.629 174.686 176.300 0.025 0.000 1.077 132 R CA -1.583 54.535 56.100 0.030 0.000 1.065 132 R CB 0.832 31.138 30.300 0.010 0.000 1.003 132 R HN 0.514 nan 8.270 nan 0.000 0.470 133 P HA -0.089 nan 4.420 nan 0.000 0.217 133 P C 1.108 178.408 177.300 0.001 0.000 1.150 133 P CA 1.085 64.185 63.100 0.000 0.000 0.832 133 P CB 0.053 31.745 31.700 -0.013 0.000 0.787 134 G N -0.492 108.317 108.800 0.015 0.000 2.653 134 G HA2 -0.001 3.959 3.960 -0.000 0.000 0.212 134 G HA3 -0.001 3.959 3.960 -0.000 0.000 0.212 134 G C 1.081 175.994 174.900 0.021 0.000 1.138 134 G CA 0.650 45.763 45.100 0.022 0.000 0.782 134 G HN 0.445 nan 8.290 nan 0.000 0.535 135 A N 0.151 122.981 122.820 0.017 0.000 3.707 135 A HA 0.640 4.960 4.320 -0.000 0.000 0.150 135 A C 1.174 178.765 177.584 0.012 0.000 1.404 135 A CA 0.692 52.739 52.037 0.018 0.000 0.977 135 A CB -0.466 18.545 19.000 0.019 0.000 1.174 135 A HN 0.865 nan 8.150 nan 0.000 0.547 136 G N -2.560 106.247 108.800 0.011 0.000 2.702 136 G HA2 0.561 4.521 3.960 -0.000 0.000 0.295 136 G HA3 0.561 4.521 3.960 -0.000 0.000 0.295 136 G C -0.033 174.873 174.900 0.009 0.000 1.446 136 G CA 0.818 45.924 45.100 0.010 0.000 0.983 136 G HN 2.015 nan 8.290 nan 0.000 0.520 137 N N 0.501 119.203 118.700 0.004 0.000 2.681 137 N HA -0.168 4.572 4.740 -0.000 0.000 0.259 137 N C 1.310 176.827 175.510 0.012 0.000 1.066 137 N CA 0.953 54.008 53.050 0.008 0.000 0.717 137 N CB -1.674 36.823 38.487 0.017 0.000 0.885 137 N HN 1.275 nan 8.380 nan 0.000 0.547 138 L N -0.399 120.820 121.223 -0.007 0.000 2.012 138 L HA -0.049 4.291 4.340 -0.000 0.000 0.210 138 L C 2.363 179.248 176.870 0.023 0.000 1.073 138 L CA 2.932 57.766 54.840 -0.010 0.000 0.748 138 L CB -0.520 41.502 42.059 -0.062 0.000 0.891 138 L HN 0.701 nan 8.230 nan 0.000 0.431 139 K N -0.504 119.904 120.400 0.013 0.000 2.001 139 K HA -0.294 4.025 4.320 -0.000 0.000 0.214 139 K C 2.137 178.856 176.600 0.198 0.000 1.050 139 K CA 2.205 58.576 56.287 0.140 0.000 0.934 139 K CB -0.287 32.276 32.500 0.105 0.000 0.718 139 K HN 0.503 nan 8.250 nan 0.000 0.443 140 E N 0.604 120.867 120.200 0.105 0.000 2.038 140 E HA -0.238 4.112 4.350 -0.000 0.000 0.195 140 E C 1.514 178.150 176.600 0.061 0.000 1.000 140 E CA 1.847 58.291 56.400 0.074 0.000 0.803 140 E CB 0.058 29.785 29.700 0.046 0.000 0.750 140 E HN 0.232 nan 8.360 nan 0.000 0.448 141 D N -0.204 120.230 120.400 0.057 0.000 2.218 141 D HA -0.145 4.495 4.640 -0.000 0.000 0.204 141 D C 1.935 178.268 176.300 0.054 0.000 0.976 141 D CA 0.941 54.967 54.000 0.044 0.000 0.853 141 D CB -0.097 40.724 40.800 0.035 0.000 0.939 141 D HN 0.353 nan 8.370 nan 0.000 0.481 142 M N 0.213 119.882 119.600 0.115 0.000 2.254 142 M HA -0.125 4.355 4.480 -0.000 0.000 0.265 142 M C 2.266 178.602 176.300 0.059 0.000 1.066 142 M CA 0.867 56.271 55.300 0.173 0.000 1.123 142 M CB -0.016 32.833 32.600 0.415 0.000 1.388 142 M HN -0.094 nan 8.290 nan 0.000 0.425 143 E N 0.605 120.775 120.200 -0.049 0.000 2.072 143 E HA -0.146 4.204 4.350 -0.000 0.000 0.191 143 E C 1.978 178.504 176.600 -0.123 0.000 0.985 143 E CA 1.657 57.844 56.400 -0.354 0.000 0.801 143 E CB -0.330 29.240 29.700 -0.218 0.000 0.750 143 E HN 0.724 nan 8.360 nan 0.000 0.452 144 S N -1.367 114.322 115.700 -0.018 0.000 2.515 144 S HA 0.187 4.657 4.470 -0.000 0.000 0.231 144 S C 1.913 176.561 174.600 0.080 0.000 0.987 144 S CA 1.181 59.401 58.200 0.034 0.000 0.936 144 S CB -0.018 63.194 63.200 0.021 0.000 0.766 144 S HN 1.217 nan 8.310 nan 0.000 0.528 145 G N 0.362 109.174 108.800 0.020 0.000 2.175 145 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.244 145 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.244 145 G C 0.973 175.797 174.900 -0.127 0.000 0.982 145 G CA 0.223 45.221 45.100 -0.171 0.000 0.641 145 G HN 1.204 nan 8.290 nan 0.000 0.527 146 A N -0.856 121.937 122.820 -0.046 0.000 1.969 146 A HA 0.486 4.806 4.320 -0.000 0.000 0.218 146 A C 1.222 178.795 177.584 -0.019 0.000 1.169 146 A CA 1.939 53.961 52.037 -0.024 0.000 0.635 146 A CB 0.141 19.142 19.000 0.001 0.000 0.810 146 A HN 1.152 nan 8.150 nan 0.000 0.445 147 V N 0.704 120.609 119.914 -0.015 0.000 2.487 147 V HA 0.211 4.331 4.120 -0.000 0.000 0.298 147 V C -0.148 175.942 176.094 -0.006 0.000 1.028 147 V CA -0.616 61.691 62.300 0.012 0.000 0.860 147 V CB 1.723 33.571 31.823 0.042 0.000 0.991 147 V HN 0.434 nan 8.190 nan 0.000 0.427 148 D N 3.513 123.922 120.400 0.015 0.000 2.216 148 D HA 0.195 4.835 4.640 -0.000 0.000 0.208 148 D C 0.160 176.511 176.300 0.086 0.000 0.960 148 D CA 1.127 55.134 54.000 0.012 0.000 0.861 148 D CB 0.930 41.808 40.800 0.130 0.000 0.985 148 D HN 0.288 nan 8.370 nan 0.000 0.493 149 L N -0.431 120.839 121.223 0.079 0.000 2.518 149 L HA 0.608 4.948 4.340 -0.000 0.000 0.257 149 L C -1.331 175.559 176.870 0.034 0.000 0.980 149 L CA -0.945 53.932 54.840 0.062 0.000 0.837 149 L CB 2.553 44.548 42.059 -0.107 0.000 1.410 149 L HN -0.200 nan 8.230 nan 0.000 0.410 150 A N 2.213 125.078 122.820 0.074 0.000 2.449 150 A HA 0.941 5.261 4.320 -0.000 0.000 0.302 150 A C -1.568 176.071 177.584 0.092 0.000 1.048 150 A CA -0.384 51.688 52.037 0.059 0.000 0.708 150 A CB 1.731 20.751 19.000 0.034 0.000 1.274 150 A HN 0.512 nan 8.150 nan 0.000 0.410 151 L N 1.371 122.621 121.223 0.044 0.000 2.381 151 L HA 0.871 5.211 4.340 -0.000 0.000 0.268 151 L C 0.717 177.694 176.870 0.179 0.000 0.997 151 L CA 0.774 55.651 54.840 0.062 0.000 0.818 151 L CB 2.278 44.270 42.059 -0.111 0.000 1.310 151 L HN 1.561 nan 8.230 nan 0.000 0.416 152 G N 1.709 110.632 108.800 0.204 0.000 2.250 152 G HA2 0.063 4.023 3.960 -0.000 0.000 0.252 152 G HA3 0.063 4.023 3.960 -0.000 0.000 0.252 152 G C -2.118 172.903 174.900 0.202 0.000 1.325 152 G CA -0.753 44.456 45.100 0.183 0.000 1.091 152 G HN 0.554 nan 8.290 nan 0.000 0.476 153 L N 0.706 122.010 121.223 0.135 0.000 2.277 153 L HA 0.838 5.178 4.340 -0.000 0.000 0.284 153 L C -0.622 176.265 176.870 0.029 0.000 1.028 153 L CA -0.468 54.438 54.840 0.110 0.000 0.835 153 L CB 0.679 42.763 42.059 0.041 0.000 1.215 153 L HN 0.478 nan 8.230 nan 0.000 0.425 154 L N 8.168 129.362 121.223 -0.049 0.000 2.488 154 L HA 0.406 4.746 4.340 -0.000 0.000 0.250 154 L C -1.430 175.252 176.870 -0.313 0.000 1.280 154 L CA -1.048 53.618 54.840 -0.291 0.000 0.929 154 L CB 1.282 42.986 42.059 -0.591 0.000 1.200 154 L HN 0.450 nan 8.230 nan 0.000 0.495 155 P HA -0.210 nan 4.420 nan 0.000 0.217 155 P C 0.990 178.202 177.300 -0.146 0.000 1.148 155 P CA 1.324 64.364 63.100 -0.101 0.000 0.828 155 P CB 0.499 32.165 31.700 -0.057 0.000 0.783 156 E N -0.601 119.486 120.200 -0.189 0.000 2.347 156 E HA -0.008 4.342 4.350 -0.000 0.000 0.196 156 E C 0.581 177.026 176.600 -0.260 0.000 1.008 156 E CA 0.098 56.392 56.400 -0.176 0.000 0.852 156 E CB -0.204 29.406 29.700 -0.149 0.000 0.783 156 E HN 0.330 nan 8.360 nan 0.000 0.505 157 L N 1.920 122.868 121.223 -0.459 0.000 2.334 157 L HA 0.074 4.414 4.340 -0.000 0.000 0.286 157 L C 1.038 177.736 176.870 -0.287 0.000 1.108 157 L CA -0.139 54.267 54.840 -0.723 0.000 0.875 157 L CB 0.532 41.819 42.059 -1.285 0.000 1.246 157 L HN 0.035 nan 8.230 nan 0.000 0.439 158 Q N 0.748 120.536 119.800 -0.020 0.000 2.474 158 Q HA 0.188 4.528 4.340 -0.000 0.000 0.191 158 Q C 0.178 176.280 176.000 0.170 0.000 0.700 158 Q CA 0.505 56.357 55.803 0.081 0.000 0.849 158 Q CB 0.777 29.526 28.738 0.019 0.000 1.232 158 Q HN 0.465 nan 8.270 nan 0.000 0.563 159 T N 0.914 115.570 114.554 0.170 0.000 2.729 159 T HA 0.460 4.810 4.350 -0.000 0.000 0.296 159 T C 0.627 175.343 174.700 0.026 0.000 0.928 159 T CA 0.634 62.774 62.100 0.068 0.000 1.045 159 T CB 0.817 69.704 68.868 0.032 0.000 0.902 159 T HN 0.611 nan 8.240 nan 0.000 0.500 160 G N 2.694 111.388 108.800 -0.176 0.000 2.159 160 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.227 160 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.227 160 G C -0.169 174.198 174.900 -0.887 0.000 0.986 160 G CA -0.607 44.191 45.100 -0.502 0.000 0.651 160 G HN 0.607 nan 8.290 nan 0.000 0.523 161 F N -0.112 119.698 119.950 -0.233 0.000 2.507 161 F HA 0.761 5.288 4.527 -0.000 0.000 0.325 161 F C 0.286 175.919 175.800 -0.278 0.000 1.116 161 F CA -1.320 56.590 58.000 -0.150 0.000 0.930 161 F CB 1.296 40.297 39.000 0.002 0.000 1.146 161 F HN -0.054 nan 8.300 nan 0.000 0.447 162 F N 1.672 121.342 119.950 -0.468 0.000 2.370 162 F HA 0.535 5.062 4.527 -0.000 0.000 0.324 162 F C 0.124 175.458 175.800 -0.777 0.000 1.116 162 F CA -0.468 57.054 58.000 -0.796 0.000 1.123 162 F CB 1.243 39.291 39.000 -1.587 0.000 1.238 162 F HN 0.453 nan 8.300 nan 0.000 0.536 163 Q N 1.377 120.888 119.800 -0.482 0.000 2.482 163 Q HA 0.689 5.029 4.340 -0.000 0.000 0.286 163 Q C -1.601 174.216 176.000 -0.306 0.000 1.007 163 Q CA -1.325 54.159 55.803 -0.532 0.000 0.801 163 Q CB 2.936 31.296 28.738 -0.630 0.000 1.455 163 Q HN 0.749 nan 8.270 nan 0.000 0.398 164 R N 1.252 121.600 120.500 -0.253 0.000 2.515 164 R HA 0.402 4.742 4.340 -0.000 0.000 0.278 164 R C -1.508 174.715 176.300 -0.128 0.000 1.107 164 R CA -0.619 55.446 56.100 -0.057 0.000 0.945 164 R CB 2.026 32.433 30.300 0.178 0.000 1.219 164 R HN 0.726 nan 8.270 nan 0.000 0.434 165 R N 4.220 124.664 120.500 -0.094 0.000 2.298 165 R HA 0.165 4.505 4.340 -0.000 0.000 0.310 165 R C 0.074 176.353 176.300 -0.034 0.000 1.068 165 R CA -0.292 55.747 56.100 -0.102 0.000 0.957 165 R CB 1.042 31.297 30.300 -0.076 0.000 1.003 165 R HN 0.565 nan 8.270 nan 0.000 0.454 166 L N 5.260 126.443 121.223 -0.067 0.000 2.189 166 L HA 0.277 4.617 4.340 -0.000 0.000 0.199 166 L C 0.407 177.400 176.870 0.205 0.000 1.074 166 L CA 1.444 56.339 54.840 0.092 0.000 0.783 166 L CB -0.518 41.620 42.059 0.132 0.000 0.955 166 L HN 0.664 nan 8.230 nan 0.000 0.460 167 F N -3.227 116.746 119.950 0.037 0.000 2.926 167 F HA 0.562 5.089 4.527 -0.000 0.000 0.321 167 F C -0.677 175.080 175.800 -0.071 0.000 1.168 167 F CA -1.685 56.304 58.000 -0.019 0.000 0.890 167 F CB 0.862 39.838 39.000 -0.040 0.000 1.357 167 F HN -0.400 nan 8.300 nan 0.000 0.468 168 R N 0.656 121.279 120.500 0.205 0.000 2.494 168 R HA 0.328 4.668 4.340 -0.000 0.000 0.305 168 R C -1.326 175.068 176.300 0.156 0.000 0.959 168 R CA -1.058 55.101 56.100 0.099 0.000 0.864 168 R CB 1.205 31.552 30.300 0.078 0.000 1.159 168 R HN 0.590 nan 8.270 nan 0.000 0.446 169 H N 2.986 122.124 119.070 0.114 0.000 2.819 169 H HA 0.081 4.637 4.556 -0.000 0.000 0.303 169 H C 0.040 175.327 175.328 -0.069 0.000 1.058 169 H CA 0.380 56.425 56.048 -0.005 0.000 1.471 169 H CB 0.757 30.465 29.762 -0.091 0.000 1.480 169 H HN 0.191 nan 8.280 nan 0.000 0.517 170 R N 4.506 125.046 120.500 0.068 0.000 2.294 170 R HA 0.164 4.504 4.340 -0.000 0.000 0.319 170 R C -0.943 175.349 176.300 -0.013 0.000 0.984 170 R CA -0.644 55.489 56.100 0.055 0.000 0.861 170 R CB 0.513 30.848 30.300 0.058 0.000 1.104 170 R HN 0.448 nan 8.270 nan 0.000 0.451 171 Y N 2.272 122.621 120.300 0.082 0.000 2.301 171 Y HA 0.361 4.911 4.550 -0.000 0.000 0.328 171 Y C 0.391 176.386 175.900 0.157 0.000 1.242 171 Y CA 0.086 58.245 58.100 0.099 0.000 1.323 171 Y CB 1.564 40.051 38.460 0.045 0.000 1.266 171 Y HN 0.228 nan 8.280 nan 0.000 0.527 172 V N 1.568 121.717 119.914 0.390 0.000 3.147 172 V HA 0.344 4.464 4.120 -0.000 0.000 0.306 172 V C -1.306 174.958 176.094 0.283 0.000 1.209 172 V CA -1.200 61.264 62.300 0.273 0.000 1.023 172 V CB 2.355 34.258 31.823 0.133 0.000 1.059 172 V HN 0.911 nan 8.190 nan 0.000 0.435 173 C N 5.919 125.288 119.300 0.115 0.000 2.330 173 C HA 0.819 5.279 4.460 -0.000 0.000 0.344 173 C C -0.094 174.953 174.990 0.095 0.000 1.273 173 C CA -0.362 58.716 59.018 0.100 0.000 1.879 173 C CB 0.182 27.931 27.740 0.015 0.000 2.376 173 C HN 0.911 nan 8.230 nan 0.000 0.534 174 M N 6.493 126.167 119.600 0.124 0.000 2.530 174 M HA 0.843 5.323 4.480 -0.000 0.000 0.307 174 M C -1.292 175.062 176.300 0.091 0.000 1.161 174 M CA -0.333 54.947 55.300 -0.033 0.000 0.903 174 M CB 1.574 34.204 32.600 0.049 0.000 1.711 174 M HN 0.795 nan 8.290 nan 0.000 0.451 175 F N 0.338 120.307 119.950 0.031 0.000 2.817 175 F HA 0.571 5.098 4.527 -0.000 0.000 0.317 175 F C -1.316 174.538 175.800 0.090 0.000 1.168 175 F CA -1.438 56.586 58.000 0.040 0.000 0.911 175 F CB 0.686 39.646 39.000 -0.067 0.000 1.337 175 F HN 0.677 nan 8.300 nan 0.000 0.464 176 R N 0.862 121.609 120.500 0.411 0.000 2.594 176 R HA 0.378 4.718 4.340 -0.000 0.000 0.272 176 R C 0.572 177.062 176.300 0.316 0.000 1.074 176 R CA -0.429 55.849 56.100 0.296 0.000 1.105 176 R CB 1.220 31.698 30.300 0.298 0.000 1.008 176 R HN 0.662 nan 8.270 nan 0.000 0.472 177 K N 1.108 121.615 120.400 0.178 0.000 2.077 177 K HA -0.139 4.181 4.320 -0.000 0.000 0.213 177 K C 0.422 177.145 176.600 0.205 0.000 1.051 177 K CA 2.236 58.611 56.287 0.147 0.000 0.929 177 K CB -0.469 32.082 32.500 0.084 0.000 0.715 177 K HN 0.742 nan 8.250 nan 0.000 0.451 178 D N -0.634 119.881 120.400 0.192 0.000 2.738 178 D HA 0.052 4.692 4.640 -0.000 0.000 0.246 178 D C -0.208 176.187 176.300 0.158 0.000 1.270 178 D CA -0.135 53.956 54.000 0.152 0.000 0.833 178 D CB -0.493 40.367 40.800 0.099 0.000 1.040 178 D HN 0.365 nan 8.370 nan 0.000 0.487 179 H N 2.361 121.516 119.070 0.141 0.000 2.964 179 H HA 0.005 4.561 4.556 -0.000 0.000 0.328 179 H C -1.241 174.090 175.328 0.005 0.000 1.030 179 H CA -0.664 55.425 56.048 0.067 0.000 1.445 179 H CB 1.535 31.317 29.762 0.035 0.000 1.449 179 H HN -0.018 nan 8.280 nan 0.000 0.581 180 P HA -0.104 nan 4.420 nan 0.000 0.222 180 P C 0.799 178.136 177.300 0.062 0.000 1.147 180 P CA 1.299 64.379 63.100 -0.034 0.000 0.790 180 P CB 0.440 32.071 31.700 -0.116 0.000 0.780 181 S N -2.888 112.933 115.700 0.201 0.000 2.679 181 S HA 0.453 4.923 4.470 -0.000 0.000 0.258 181 S C 0.923 175.498 174.600 -0.041 0.000 1.068 181 S CA -0.159 58.092 58.200 0.085 0.000 1.115 181 S CB -0.245 62.989 63.200 0.056 0.000 1.078 181 S HN 0.172 nan 8.310 nan 0.000 0.603 182 A N 1.790 124.495 122.820 -0.192 0.000 2.401 182 A HA 0.677 4.997 4.320 -0.000 0.000 0.259 182 A C -0.084 177.263 177.584 -0.394 0.000 1.103 182 A CA -0.136 51.482 52.037 -0.699 0.000 0.789 182 A CB 0.304 18.182 19.000 -1.870 0.000 1.035 182 A HN 0.450 nan 8.150 nan 0.000 0.491 183 K N 0.625 120.882 120.400 -0.240 0.000 2.328 183 K HA 0.620 4.940 4.320 -0.000 0.000 0.246 183 K C -0.667 176.008 176.600 0.126 0.000 0.955 183 K CA -0.406 55.881 56.287 -0.001 0.000 0.817 183 K CB 2.136 34.635 32.500 -0.002 0.000 1.208 183 K HN 0.577 nan 8.250 nan 0.000 0.432 184 S N 2.311 118.114 115.700 0.172 0.000 2.659 184 S HA 0.494 4.963 4.470 -0.000 0.000 0.312 184 S C -2.441 172.210 174.600 0.086 0.000 1.114 184 S CA -1.294 56.999 58.200 0.155 0.000 1.063 184 S CB 0.524 63.822 63.200 0.163 0.000 0.996 184 S HN 0.460 nan 8.310 nan 0.000 0.478 185 P HA 0.303 nan 4.420 nan 0.000 0.278 185 P C -0.855 176.479 177.300 0.057 0.000 1.238 185 P CA -0.632 62.506 63.100 0.063 0.000 0.794 185 P CB 0.698 32.425 31.700 0.044 0.000 0.955 186 M N 2.070 121.705 119.600 0.058 0.000 2.209 186 M HA 0.247 4.727 4.480 -0.000 0.000 0.355 186 M C 0.297 176.618 176.300 0.034 0.000 1.171 186 M CA -0.416 54.908 55.300 0.040 0.000 1.069 186 M CB 1.162 33.793 32.600 0.053 0.000 1.622 186 M HN 0.562 nan 8.290 nan 0.000 0.459 187 S N 4.237 119.958 115.700 0.036 0.000 2.603 187 S HA 0.173 4.643 4.470 -0.000 0.000 0.268 187 S C 0.919 175.560 174.600 0.069 0.000 1.317 187 S CA -0.814 57.410 58.200 0.041 0.000 1.012 187 S CB 1.006 64.227 63.200 0.035 0.000 0.926 187 S HN 0.974 nan 8.310 nan 0.000 0.539 188 L N 0.887 122.146 121.223 0.061 0.000 2.191 188 L HA -0.092 4.248 4.340 -0.000 0.000 0.212 188 L C 2.718 179.680 176.870 0.153 0.000 1.103 188 L CA 1.356 56.253 54.840 0.094 0.000 0.769 188 L CB -0.325 41.767 42.059 0.056 0.000 0.908 188 L HN 0.902 nan 8.230 nan 0.000 0.438 189 K N -0.246 120.214 120.400 0.100 0.000 2.001 189 K HA -0.266 4.054 4.320 -0.000 0.000 0.208 189 K C 2.063 178.719 176.600 0.093 0.000 1.048 189 K CA 1.788 58.126 56.287 0.085 0.000 0.932 189 K CB -0.108 32.422 32.500 0.050 0.000 0.715 189 K HN 0.347 nan 8.250 nan 0.000 0.437 190 Q N -0.224 119.622 119.800 0.077 0.000 2.135 190 Q HA -0.204 4.136 4.340 -0.000 0.000 0.204 190 Q C 1.961 178.007 176.000 0.076 0.000 0.981 190 Q CA 1.588 57.418 55.803 0.045 0.000 0.856 190 Q CB -0.252 28.487 28.738 0.002 0.000 0.902 190 Q HN 0.336 nan 8.270 nan 0.000 0.425 191 F N 0.380 120.326 119.950 -0.006 0.000 2.161 191 F HA -0.198 4.329 4.527 -0.000 0.000 0.300 191 F C 2.159 178.064 175.800 0.176 0.000 1.089 191 F CA 1.788 59.816 58.000 0.047 0.000 1.282 191 F CB -0.224 38.812 39.000 0.060 0.000 1.010 191 F HN 0.023 nan 8.300 nan 0.000 0.485 192 S N -0.636 115.194 115.700 0.217 0.000 2.470 192 S HA -0.073 4.397 4.470 -0.000 0.000 0.225 192 S C 1.755 176.374 174.600 0.032 0.000 1.006 192 S CA 0.694 58.952 58.200 0.097 0.000 0.934 192 S CB -0.190 63.082 63.200 0.120 0.000 0.778 192 S HN 0.478 nan 8.310 nan 0.000 0.517 193 E N 0.171 120.391 120.200 0.034 0.000 2.112 193 E HA 0.014 4.364 4.350 -0.000 0.000 0.190 193 E C -0.067 176.533 176.600 0.001 0.000 0.979 193 E CA 0.345 56.751 56.400 0.011 0.000 0.814 193 E CB 0.103 29.808 29.700 0.008 0.000 0.762 193 E HN 0.191 nan 8.360 nan 0.000 0.460 194 L N 1.604 122.816 121.223 -0.019 0.000 2.476 194 L HA 0.092 4.432 4.340 -0.000 0.000 0.255 194 L C 0.396 177.290 176.870 0.040 0.000 1.218 194 L CA 0.591 55.404 54.840 -0.045 0.000 0.819 194 L CB 0.321 42.271 42.059 -0.182 0.000 1.119 194 L HN -0.010 nan 8.230 nan 0.000 0.485 195 E N 0.469 120.688 120.200 0.032 0.000 2.242 195 E HA 0.369 4.719 4.350 -0.000 0.000 0.275 195 E C -0.952 175.697 176.600 0.081 0.000 1.002 195 E CA -0.504 55.957 56.400 0.100 0.000 0.841 195 E CB 1.241 30.966 29.700 0.041 0.000 1.109 195 E HN 0.491 nan 8.360 nan 0.000 0.394 196 H N -0.116 118.893 119.070 -0.101 0.000 2.747 196 H HA 0.398 4.954 4.556 -0.000 0.000 0.371 196 H C -0.767 174.531 175.328 -0.051 0.000 1.161 196 H CA -1.161 54.829 56.048 -0.097 0.000 1.167 196 H CB 1.961 31.632 29.762 -0.151 0.000 1.732 196 H HN 0.191 nan 8.280 nan 0.000 0.544 197 V N 0.866 120.832 119.914 0.087 0.000 2.472 197 V HA 0.578 4.698 4.120 -0.000 0.000 0.290 197 V C 0.627 176.748 176.094 0.045 0.000 1.037 197 V CA -0.784 61.542 62.300 0.042 0.000 0.908 197 V CB 1.422 33.255 31.823 0.017 0.000 0.985 197 V HN 0.900 nan 8.190 nan 0.000 0.454 198 G N 1.370 110.167 108.800 -0.005 0.000 2.453 198 G HA2 0.639 4.599 3.960 -0.000 0.000 0.323 198 G HA3 0.639 4.599 3.960 -0.000 0.000 0.323 198 G C -1.109 173.715 174.900 -0.127 0.000 1.198 198 G CA -0.719 44.362 45.100 -0.031 0.000 0.959 198 G HN 1.124 nan 8.290 nan 0.000 0.482 199 V N 2.542 122.337 119.914 -0.198 0.000 2.448 199 V HA 0.431 4.551 4.120 -0.000 0.000 0.295 199 V C 0.615 176.556 176.094 -0.256 0.000 1.025 199 V CA -0.416 61.668 62.300 -0.360 0.000 0.859 199 V CB 1.514 32.843 31.823 -0.822 0.000 0.988 199 V HN 0.541 nan 8.190 nan 0.000 0.431 200 V N 5.403 125.183 119.914 -0.222 0.000 2.270 200 V HA 0.048 4.168 4.120 -0.000 0.000 0.245 200 V C 2.024 178.072 176.094 -0.076 0.000 1.043 200 V CA 1.673 63.893 62.300 -0.134 0.000 1.014 200 V CB -1.129 30.609 31.823 -0.141 0.000 0.645 200 V HN 2.083 nan 8.190 nan 0.000 0.447 201 A N -0.178 122.592 122.820 -0.082 0.000 2.687 201 A HA -0.214 4.106 4.320 -0.000 0.000 0.299 201 A C 0.173 177.828 177.584 0.120 0.000 1.497 201 A CA 0.445 52.540 52.037 0.097 0.000 0.751 201 A CB -1.961 17.157 19.000 0.197 0.000 1.048 201 A HN 0.545 nan 8.150 nan 0.000 0.464 202 L N 0.817 122.082 121.223 0.071 0.000 2.678 202 L HA 0.033 4.373 4.340 -0.000 0.000 0.285 202 L C 1.013 177.935 176.870 0.087 0.000 1.233 202 L CA 1.887 56.764 54.840 0.061 0.000 0.920 202 L CB -0.410 41.675 42.059 0.043 0.000 1.176 202 L HN 0.705 nan 8.230 nan 0.000 0.495 203 N N 1.182 119.918 118.700 0.059 0.000 2.754 203 N HA -0.184 4.556 4.740 -0.000 0.000 0.248 203 N C -0.169 175.381 175.510 0.067 0.000 1.093 203 N CA 1.166 54.244 53.050 0.048 0.000 0.699 203 N CB -1.529 36.980 38.487 0.037 0.000 1.016 203 N HN 0.933 nan 8.380 nan 0.000 0.552 204 T N -6.257 108.354 114.554 0.096 0.000 2.887 204 T HA 0.664 5.014 4.350 -0.000 0.000 0.292 204 T C 1.535 176.274 174.700 0.065 0.000 1.087 204 T CA -0.196 61.975 62.100 0.119 0.000 1.009 204 T CB 1.781 70.809 68.868 0.267 0.000 1.203 204 T HN -0.040 nan 8.240 nan 0.000 0.518 205 G N -0.300 108.488 108.800 -0.020 0.000 2.475 205 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.220 205 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.220 205 G C 1.284 176.126 174.900 -0.097 0.000 1.125 205 G CA 0.775 45.800 45.100 -0.124 0.000 0.755 205 G HN 0.938 nan 8.290 nan 0.000 0.565 206 H N 0.271 119.445 119.070 0.173 0.000 2.502 206 H HA 0.038 4.594 4.556 -0.000 0.000 0.283 206 H C 2.793 178.193 175.328 0.121 0.000 1.015 206 H CA 0.639 56.826 56.048 0.232 0.000 1.298 206 H CB -0.299 29.675 29.762 0.354 0.000 1.411 206 H HN 0.396 nan 8.280 nan 0.000 0.556 207 G N 1.095 110.006 108.800 0.184 0.000 2.501 207 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.220 207 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.220 207 G C 1.541 176.457 174.900 0.028 0.000 1.114 207 G CA 0.520 45.671 45.100 0.086 0.000 0.757 207 G HN 0.310 nan 8.290 nan 0.000 0.559 208 E N -0.635 119.570 120.200 0.008 0.000 2.442 208 E HA 0.137 4.487 4.350 -0.000 0.000 0.195 208 E C 2.503 179.062 176.600 -0.069 0.000 1.030 208 E CA -0.188 56.192 56.400 -0.032 0.000 0.869 208 E CB 0.168 29.843 29.700 -0.042 0.000 0.857 208 E HN 0.187 nan 8.360 nan 0.000 0.505 209 V N 0.949 120.811 119.914 -0.088 0.000 2.407 209 V HA -0.275 3.845 4.120 -0.000 0.000 0.248 209 V C 1.895 177.941 176.094 -0.081 0.000 1.055 209 V CA 2.124 64.330 62.300 -0.157 0.000 1.049 209 V CB -0.383 31.316 31.823 -0.206 0.000 0.662 209 V HN 0.339 nan 8.190 nan 0.000 0.455 210 D N 0.407 120.783 120.400 -0.040 0.000 2.087 210 D HA -0.130 4.510 4.640 -0.000 0.000 0.192 210 D C 2.209 178.491 176.300 -0.031 0.000 0.993 210 D CA 1.750 55.734 54.000 -0.026 0.000 0.828 210 D CB -0.592 40.192 40.800 -0.027 0.000 0.968 210 D HN 0.339 nan 8.370 nan 0.000 0.448 211 G N 0.280 109.059 108.800 -0.035 0.000 2.442 211 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.219 211 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.219 211 G C 1.838 176.713 174.900 -0.040 0.000 1.141 211 G CA 0.835 45.915 45.100 -0.034 0.000 0.763 211 G HN 0.359 nan 8.290 nan 0.000 0.554 212 L N -0.331 120.858 121.223 -0.058 0.000 2.042 212 L HA -0.054 4.286 4.340 -0.000 0.000 0.210 212 L C 2.907 179.744 176.870 -0.056 0.000 1.076 212 L CA 0.751 55.549 54.840 -0.069 0.000 0.749 212 L CB -0.370 41.622 42.059 -0.113 0.000 0.893 212 L HN 0.196 nan 8.230 nan 0.000 0.432 213 L N -0.902 120.295 121.223 -0.042 0.000 2.072 213 L HA -0.157 4.182 4.340 -0.000 0.000 0.205 213 L C 2.626 179.498 176.870 0.003 0.000 1.079 213 L CA 0.962 55.799 54.840 -0.004 0.000 0.752 213 L CB -0.457 41.634 42.059 0.054 0.000 0.906 213 L HN 0.272 nan 8.230 nan 0.000 0.436 214 E N 0.538 120.733 120.200 -0.008 0.000 2.070 214 E HA -0.262 4.088 4.350 -0.000 0.000 0.197 214 E C 2.339 178.932 176.600 -0.012 0.000 1.004 214 E CA 1.413 57.806 56.400 -0.012 0.000 0.805 214 E CB 0.082 29.770 29.700 -0.020 0.000 0.744 214 E HN 0.358 nan 8.360 nan 0.000 0.451 215 R N -0.481 120.009 120.500 -0.018 0.000 2.148 215 R HA -0.031 4.309 4.340 -0.000 0.000 0.227 215 R C 2.007 178.298 176.300 -0.015 0.000 1.103 215 R CA 0.779 56.869 56.100 -0.017 0.000 0.983 215 R CB -0.055 30.232 30.300 -0.022 0.000 0.874 215 R HN 0.084 nan 8.270 nan 0.000 0.451 216 A N 0.306 123.117 122.820 -0.015 0.000 2.238 216 A HA 0.168 4.488 4.320 -0.000 0.000 0.208 216 A C 1.325 178.909 177.584 0.001 0.000 1.177 216 A CA 0.670 52.701 52.037 -0.010 0.000 0.804 216 A CB -0.255 18.735 19.000 -0.017 0.000 0.823 216 A HN 0.422 nan 8.150 nan 0.000 0.482 217 G N -0.454 108.347 108.800 0.002 0.000 2.225 217 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.267 217 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.267 217 G C 0.062 174.975 174.900 0.021 0.000 1.024 217 G CA 0.493 45.597 45.100 0.007 0.000 0.784 217 G HN 0.543 nan 8.290 nan 0.000 0.507 218 I N 1.016 121.607 120.570 0.036 0.000 2.322 218 I HA 0.483 4.653 4.170 -0.000 0.000 0.292 218 I C 1.025 177.177 176.117 0.058 0.000 1.060 218 I CA 0.066 61.412 61.300 0.077 0.000 1.309 218 I CB 0.739 38.813 38.000 0.123 0.000 1.415 218 I HN 0.281 nan 8.210 nan 0.000 0.492 219 K N 6.963 127.384 120.400 0.036 0.000 2.298 219 K HA 0.514 4.834 4.320 -0.000 0.000 0.280 219 K C -0.107 176.441 176.600 -0.087 0.000 1.032 219 K CA -0.323 55.952 56.287 -0.019 0.000 0.958 219 K CB 0.518 33.008 32.500 -0.017 0.000 0.978 219 K HN 0.683 nan 8.250 nan 0.000 0.472 220 R N 1.490 121.886 120.500 -0.173 0.000 2.538 220 R HA 0.265 4.605 4.340 -0.000 0.000 0.292 220 R C -0.756 175.376 176.300 -0.281 0.000 1.008 220 R CA -0.885 54.974 56.100 -0.402 0.000 0.896 220 R CB 1.852 31.801 30.300 -0.585 0.000 1.187 220 R HN 0.755 nan 8.270 nan 0.000 0.440 221 R N 3.176 123.530 120.500 -0.243 0.000 2.309 221 R HA 0.177 4.517 4.340 -0.000 0.000 0.331 221 R C -0.059 176.175 176.300 -0.111 0.000 1.116 221 R CA -0.046 55.980 56.100 -0.122 0.000 0.970 221 R CB 0.402 30.669 30.300 -0.055 0.000 1.024 221 R HN 0.188 nan 8.270 nan 0.000 0.472 222 M N 3.735 123.277 119.600 -0.097 0.000 2.974 222 M HA 0.095 4.574 4.480 -0.000 0.000 0.301 222 M C 1.235 177.517 176.300 -0.030 0.000 1.409 222 M CA -0.091 55.171 55.300 -0.063 0.000 1.515 222 M CB 0.420 32.979 32.600 -0.069 0.000 1.163 222 M HN 0.396 nan 8.290 nan 0.000 0.520 223 R N 2.261 122.757 120.500 -0.007 0.000 2.081 223 R HA 0.117 4.457 4.340 -0.000 0.000 0.235 223 R C 0.053 176.347 176.300 -0.011 0.000 1.131 223 R CA 1.398 57.494 56.100 -0.006 0.000 0.960 223 R CB 0.310 30.614 30.300 0.007 0.000 0.856 223 R HN 0.621 nan 8.270 nan 0.000 0.436 224 L N 0.187 121.406 121.223 -0.008 0.000 2.422 224 L HA 0.506 4.846 4.340 -0.000 0.000 0.264 224 L C -1.540 175.311 176.870 -0.032 0.000 0.984 224 L CA -1.091 53.737 54.840 -0.020 0.000 0.819 224 L CB 2.403 44.453 42.059 -0.015 0.000 1.330 224 L HN -0.171 nan 8.230 nan 0.000 0.410 225 V N 4.398 124.284 119.914 -0.048 0.000 2.588 225 V HA 0.548 4.668 4.120 -0.000 0.000 0.304 225 V C -0.337 175.703 176.094 -0.090 0.000 1.042 225 V CA -0.568 61.690 62.300 -0.070 0.000 0.877 225 V CB 2.216 33.998 31.823 -0.069 0.000 0.996 225 V HN 0.543 nan 8.190 nan 0.000 0.425 226 V N 3.346 123.184 119.914 -0.127 0.000 3.001 226 V HA 0.683 4.803 4.120 -0.000 0.000 0.314 226 V C -2.045 173.908 176.094 -0.235 0.000 1.099 226 V CA -1.812 60.397 62.300 -0.152 0.000 0.989 226 V CB 2.133 33.879 31.823 -0.128 0.000 1.040 226 V HN 0.591 nan 8.190 nan 0.000 0.434 227 P HA 0.118 nan 4.420 nan 0.000 0.227 227 P C -0.001 176.880 177.300 -0.698 0.000 1.161 227 P CA 1.172 63.964 63.100 -0.513 0.000 0.788 227 P CB 0.173 31.505 31.700 -0.613 0.000 0.822 228 H N -2.916 116.039 119.070 -0.192 0.000 2.966 228 H HA 0.276 4.832 4.556 -0.000 0.000 0.330 228 H C 0.160 175.322 175.328 -0.277 0.000 1.292 228 H CA -0.828 55.108 56.048 -0.187 0.000 1.127 228 H CB 0.086 29.838 29.762 -0.017 0.000 1.863 228 H HN -0.233 nan 8.280 nan 0.000 0.543 229 F N 0.135 120.111 119.950 0.043 0.000 2.743 229 F HA 0.102 4.629 4.527 -0.000 0.000 0.297 229 F C 2.436 178.274 175.800 0.063 0.000 1.131 229 F CA 0.181 58.124 58.000 -0.095 0.000 1.426 229 F CB 0.060 38.844 39.000 -0.360 0.000 1.116 229 F HN 0.423 nan 8.300 nan 0.000 0.583 230 I N 0.475 121.189 120.570 0.240 0.000 2.113 230 I HA -0.379 3.791 4.170 -0.000 0.000 0.242 230 I C 2.345 178.550 176.117 0.147 0.000 1.064 230 I CA 1.864 63.288 61.300 0.206 0.000 1.320 230 I CB -0.101 37.992 38.000 0.154 0.000 1.028 230 I HN 0.079 nan 8.210 nan 0.000 0.406 231 A N 0.410 123.281 122.820 0.086 0.000 2.235 231 A HA 0.011 4.331 4.320 -0.000 0.000 0.208 231 A C 1.995 179.576 177.584 -0.004 0.000 1.172 231 A CA 0.388 52.441 52.037 0.028 0.000 0.786 231 A CB -0.607 18.403 19.000 0.017 0.000 0.804 231 A HN 0.493 nan 8.150 nan 0.000 0.479 232 I N 0.258 120.870 120.570 0.070 0.000 2.127 232 I HA -0.213 3.957 4.170 -0.000 0.000 0.241 232 I C 2.668 178.773 176.117 -0.020 0.000 1.075 232 I CA 1.626 62.979 61.300 0.088 0.000 1.334 232 I CB -1.843 36.301 38.000 0.239 0.000 1.040 232 I HN 0.351 nan 8.210 nan 0.000 0.405 233 G N 2.306 110.990 108.800 -0.193 0.000 2.514 233 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.217 233 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.217 233 G C -0.530 173.931 174.900 -0.732 0.000 1.198 233 G CA 0.916 45.594 45.100 -0.703 0.000 0.780 233 G HN 0.308 nan 8.290 nan 0.000 0.565 234 P HA -0.044 nan 4.420 nan 0.000 0.218 234 P C 1.868 179.158 177.300 -0.017 0.000 1.148 234 P CA 0.824 63.815 63.100 -0.182 0.000 0.822 234 P CB -0.074 31.587 31.700 -0.064 0.000 0.784 235 I N -1.257 119.288 120.570 -0.042 0.000 2.202 235 I HA -0.193 3.977 4.170 -0.000 0.000 0.242 235 I C 2.350 178.491 176.117 0.041 0.000 1.091 235 I CA 1.210 62.514 61.300 0.006 0.000 1.368 235 I CB -0.661 37.342 38.000 0.004 0.000 1.058 235 I HN -0.155 nan 8.210 nan 0.000 0.410 236 L N -0.102 121.155 121.223 0.056 0.000 2.131 236 L HA -0.255 4.085 4.340 -0.000 0.000 0.210 236 L C 2.723 179.698 176.870 0.176 0.000 1.092 236 L CA 1.176 56.086 54.840 0.117 0.000 0.759 236 L CB -0.979 41.155 42.059 0.126 0.000 0.903 236 L HN 0.375 nan 8.230 nan 0.000 0.435 237 H N 0.328 119.431 119.070 0.055 0.000 2.387 237 H HA -0.136 4.420 4.556 -0.000 0.000 0.299 237 H C 2.110 177.487 175.328 0.081 0.000 1.090 237 H CA 1.479 57.588 56.048 0.101 0.000 1.332 237 H CB 0.132 29.992 29.762 0.163 0.000 1.386 237 H HN 0.305 nan 8.280 nan 0.000 0.516 238 S N -0.576 115.097 115.700 -0.045 0.000 2.664 238 S HA 0.259 4.729 4.470 -0.000 0.000 0.245 238 S C 0.180 174.747 174.600 -0.057 0.000 1.019 238 S CA 0.092 58.199 58.200 -0.155 0.000 0.996 238 S CB -0.254 62.839 63.200 -0.179 0.000 0.878 238 S HN 0.585 nan 8.310 nan 0.000 0.493 239 T N -2.333 112.220 114.554 -0.002 0.000 2.696 239 T HA 0.535 4.885 4.350 -0.000 0.000 0.291 239 T C -0.937 173.778 174.700 0.024 0.000 1.095 239 T CA -0.535 61.566 62.100 0.001 0.000 1.026 239 T CB 1.062 69.939 68.868 0.015 0.000 1.390 239 T HN -0.123 nan 8.240 nan 0.000 0.513 240 D N 0.152 120.553 120.400 0.001 0.000 2.368 240 D HA 0.300 4.940 4.640 -0.000 0.000 0.218 240 D C 0.141 176.565 176.300 0.206 0.000 1.112 240 D CA -0.161 53.840 54.000 0.002 0.000 0.834 240 D CB -0.013 40.669 40.800 -0.197 0.000 0.953 240 D HN 0.186 nan 8.370 nan 0.000 0.505 241 L N 1.301 122.595 121.223 0.119 0.000 2.473 241 L HA 0.272 4.612 4.340 -0.000 0.000 0.268 241 L C 0.659 177.566 176.870 0.061 0.000 1.215 241 L CA -0.300 54.581 54.840 0.069 0.000 0.823 241 L CB 0.295 42.383 42.059 0.047 0.000 1.099 241 L HN 0.061 nan 8.230 nan 0.000 0.483 242 I N -0.724 119.797 120.570 -0.082 0.000 2.846 242 I HA 0.924 5.094 4.170 -0.000 0.000 0.307 242 I C -0.598 175.470 176.117 -0.081 0.000 1.053 242 I CA -0.796 60.444 61.300 -0.100 0.000 1.050 242 I CB 2.176 39.998 38.000 -0.296 0.000 1.239 242 I HN 0.553 nan 8.210 nan 0.000 0.439 243 A N 2.744 125.600 122.820 0.059 0.000 2.454 243 A HA 0.800 5.120 4.320 -0.000 0.000 0.302 243 A C -0.639 177.095 177.584 0.249 0.000 1.079 243 A CA -0.613 51.508 52.037 0.140 0.000 0.731 243 A CB 1.861 20.953 19.000 0.154 0.000 1.299 243 A HN 0.731 nan 8.150 nan 0.000 0.413 244 T N 1.109 115.865 114.554 0.335 0.000 2.758 244 T HA 0.597 4.947 4.350 -0.000 0.000 0.285 244 T C -0.993 173.968 174.700 0.435 0.000 0.981 244 T CA -0.199 62.178 62.100 0.462 0.000 0.965 244 T CB 0.823 70.035 68.868 0.573 0.000 0.927 244 T HN 0.677 nan 8.240 nan 0.000 0.448 245 V N 6.200 126.388 119.914 0.457 0.000 2.969 245 V HA 0.422 4.542 4.120 -0.000 0.000 0.304 245 V C -2.508 173.655 176.094 0.115 0.000 1.192 245 V CA -2.352 60.133 62.300 0.308 0.000 0.962 245 V CB 2.857 34.845 31.823 0.275 0.000 1.045 245 V HN 0.607 nan 8.190 nan 0.000 0.428 246 P HA 0.032 nan 4.420 nan 0.000 0.265 246 P C 0.303 177.508 177.300 -0.159 0.000 1.193 246 P CA 0.286 63.071 63.100 -0.525 0.000 0.765 246 P CB 0.502 31.642 31.700 -0.933 0.000 0.823 247 Q N 3.860 123.606 119.800 -0.091 0.000 2.226 247 Q HA -0.186 4.154 4.340 -0.000 0.000 0.204 247 Q C 1.402 177.376 176.000 -0.043 0.000 0.975 247 Q CA 1.734 57.522 55.803 -0.024 0.000 0.866 247 Q CB -0.055 28.674 28.738 -0.016 0.000 0.915 247 Q HN 0.376 nan 8.270 nan 0.000 0.440 248 R N -0.986 119.476 120.500 -0.062 0.000 2.193 248 R HA -0.032 4.308 4.340 -0.000 0.000 0.213 248 R C 1.994 178.271 176.300 -0.037 0.000 1.055 248 R CA 0.878 56.888 56.100 -0.150 0.000 0.995 248 R CB -0.209 29.795 30.300 -0.493 0.000 0.893 248 R HN 0.213 nan 8.270 nan 0.000 0.459 249 F N 1.052 120.888 119.950 -0.192 0.000 2.163 249 F HA -0.035 4.492 4.527 -0.000 0.000 0.297 249 F C 2.144 177.896 175.800 -0.080 0.000 1.094 249 F CA 1.172 59.066 58.000 -0.177 0.000 1.290 249 F CB -0.284 38.519 39.000 -0.329 0.000 1.017 249 F HN -0.032 nan 8.300 nan 0.000 0.483 250 A N -0.397 122.424 122.820 0.002 0.000 1.978 250 A HA -0.179 4.141 4.320 -0.000 0.000 0.220 250 A C 2.348 179.861 177.584 -0.119 0.000 1.170 250 A CA 1.856 53.860 52.037 -0.055 0.000 0.636 250 A CB -1.459 17.546 19.000 0.009 0.000 0.810 250 A HN 0.348 nan 8.150 nan 0.000 0.448 251 V N -0.063 119.793 119.914 -0.097 0.000 2.591 251 V HA -0.107 4.013 4.120 -0.000 0.000 0.249 251 V C 2.261 178.299 176.094 -0.093 0.000 1.053 251 V CA 1.434 63.690 62.300 -0.075 0.000 1.068 251 V CB -0.630 31.171 31.823 -0.037 0.000 0.689 251 V HN 0.510 nan 8.190 nan 0.000 0.462 252 R N -1.157 119.261 120.500 -0.136 0.000 2.316 252 R HA 0.009 4.349 4.340 -0.000 0.000 0.202 252 R C 1.691 177.892 176.300 -0.165 0.000 1.029 252 R CA 1.143 57.155 56.100 -0.148 0.000 1.018 252 R CB -0.601 29.605 30.300 -0.156 0.000 0.888 252 R HN 0.521 nan 8.270 nan 0.000 0.471 253 C N -1.078 118.107 119.300 -0.192 0.000 3.123 253 C HA 0.185 4.645 4.460 -0.000 0.000 0.399 253 C C 2.182 177.182 174.990 0.017 0.000 1.320 253 C CA -0.453 58.539 59.018 -0.044 0.000 1.949 253 C CB 0.387 28.018 27.740 -0.181 0.000 2.692 253 C HN 0.436 nan 8.230 nan 0.000 0.623 254 E N 1.187 121.355 120.200 -0.053 0.000 2.049 254 E HA -0.207 4.143 4.350 -0.000 0.000 0.198 254 E C 2.057 178.626 176.600 -0.052 0.000 1.007 254 E CA 1.629 57.999 56.400 -0.049 0.000 0.809 254 E CB -0.108 29.551 29.700 -0.068 0.000 0.749 254 E HN 0.453 nan 8.360 nan 0.000 0.450 255 V N 0.839 120.706 119.914 -0.078 0.000 2.302 255 V HA -0.133 3.987 4.120 -0.000 0.000 0.243 255 V C -0.819 175.175 176.094 -0.166 0.000 1.036 255 V CA 1.482 63.720 62.300 -0.102 0.000 1.020 255 V CB -1.342 30.425 31.823 -0.093 0.000 0.657 255 V HN 0.175 nan 8.190 nan 0.000 0.453 256 P HA -0.158 nan 4.420 nan 0.000 0.216 256 P C 1.109 178.019 177.300 -0.650 0.000 1.150 256 P CA 1.799 64.612 63.100 -0.480 0.000 0.843 256 P CB -0.074 31.254 31.700 -0.620 0.000 0.787 257 F N -2.764 117.087 119.950 -0.165 0.000 2.661 257 F HA 0.401 4.928 4.527 -0.000 0.000 0.306 257 F C 1.238 176.848 175.800 -0.317 0.000 1.094 257 F CA -0.079 57.777 58.000 -0.241 0.000 1.254 257 F CB 0.011 38.941 39.000 -0.116 0.000 1.040 257 F HN -0.145 nan 8.300 nan 0.000 0.562 258 G N 2.229 110.960 108.800 -0.114 0.000 2.367 258 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.295 258 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.295 258 G C -0.810 174.090 174.900 -0.000 0.000 1.019 258 G CA -0.182 44.869 45.100 -0.081 0.000 1.224 258 G HN 0.130 nan 8.290 nan 0.000 0.510 259 L N 0.401 121.620 121.223 -0.006 0.000 2.341 259 L HA 0.897 5.237 4.340 -0.000 0.000 0.267 259 L C 0.820 177.620 176.870 -0.117 0.000 1.009 259 L CA -0.393 54.432 54.840 -0.026 0.000 0.819 259 L CB 2.144 44.202 42.059 -0.001 0.000 1.323 259 L HN 0.530 nan 8.230 nan 0.000 0.425 260 T N -2.413 111.975 114.554 -0.275 0.000 2.926 260 T HA 0.887 5.237 4.350 -0.000 0.000 0.289 260 T C -0.197 174.159 174.700 -0.574 0.000 1.054 260 T CA -0.662 61.216 62.100 -0.370 0.000 1.015 260 T CB 1.824 70.496 68.868 -0.327 0.000 1.167 260 T HN 0.657 nan 8.240 nan 0.000 0.526 261 T N -1.850 112.477 114.554 -0.378 0.000 2.924 261 T HA 0.758 5.108 4.350 -0.000 0.000 0.291 261 T C -0.335 174.260 174.700 -0.175 0.000 1.045 261 T CA -0.831 61.098 62.100 -0.285 0.000 1.015 261 T CB 1.661 70.461 68.868 -0.114 0.000 1.103 261 T HN 0.936 nan 8.240 nan 0.000 0.496 262 S N 1.178 116.850 115.700 -0.046 0.000 2.542 262 S HA 0.698 5.168 4.470 -0.000 0.000 0.293 262 S C -3.058 171.572 174.600 0.050 0.000 1.089 262 S CA -1.563 56.671 58.200 0.056 0.000 0.961 262 S CB 1.030 64.338 63.200 0.179 0.000 1.062 262 S HN 0.563 nan 8.310 nan 0.000 0.483 263 P HA 0.081 nan 4.420 nan 0.000 0.264 263 P C -0.761 176.582 177.300 0.072 0.000 1.183 263 P CA 0.168 63.308 63.100 0.068 0.000 0.763 263 P CB 0.083 31.815 31.700 0.054 0.000 0.807 264 H N 6.108 125.193 119.070 0.025 0.000 2.848 264 H HA 0.048 4.604 4.556 -0.000 0.000 0.317 264 H C -1.098 174.172 175.328 -0.097 0.000 1.046 264 H CA -1.451 54.576 56.048 -0.035 0.000 1.470 264 H CB 0.627 30.377 29.762 -0.019 0.000 1.483 264 H HN 0.338 nan 8.280 nan 0.000 0.548 265 P HA -0.022 nan 4.420 nan 0.000 0.221 265 P C 0.293 177.593 177.300 0.000 0.000 1.150 265 P CA 0.455 63.548 63.100 -0.012 0.000 0.800 265 P CB 0.344 31.987 31.700 -0.095 0.000 0.787 266 A N 0.746 123.581 122.820 0.024 0.000 2.249 266 A HA 0.270 4.590 4.320 -0.000 0.000 0.281 266 A C 0.412 177.928 177.584 -0.113 0.000 1.127 266 A CA -0.372 51.598 52.037 -0.112 0.000 0.833 266 A CB 0.186 19.040 19.000 -0.243 0.000 1.140 266 A HN -0.069 nan 8.150 nan 0.000 0.502 267 K N 0.712 121.045 120.400 -0.111 0.000 2.535 267 K HA 0.345 4.665 4.320 -0.000 0.000 0.242 267 K C -1.216 175.314 176.600 -0.116 0.000 1.210 267 K CA 0.152 56.390 56.287 -0.083 0.000 1.178 267 K CB -0.190 32.280 32.500 -0.051 0.000 1.778 267 K HN 0.462 nan 8.250 nan 0.000 0.372 268 L N 3.563 124.687 121.223 -0.166 0.000 2.292 268 L HA 0.341 4.681 4.340 -0.000 0.000 0.284 268 L C -1.621 175.216 176.870 -0.055 0.000 1.065 268 L CA -1.938 52.791 54.840 -0.185 0.000 0.806 268 L CB 0.512 42.356 42.059 -0.358 0.000 1.175 268 L HN 0.275 nan 8.230 nan 0.000 0.431 269 P HA 0.199 nan 4.420 nan 0.000 0.277 269 P C -1.134 176.234 177.300 0.113 0.000 1.240 269 P CA -0.619 62.495 63.100 0.024 0.000 0.798 269 P CB 0.937 32.636 31.700 -0.001 0.000 0.979 270 D N 0.698 121.165 120.400 0.113 0.000 2.360 270 D HA 0.247 4.887 4.640 -0.000 0.000 0.242 270 D C 0.168 176.546 176.300 0.129 0.000 1.184 270 D CA 0.311 54.399 54.000 0.147 0.000 0.930 270 D CB 0.483 41.342 40.800 0.098 0.000 1.161 270 D HN 0.181 nan 8.370 nan 0.000 0.447 271 I N 0.831 121.484 120.570 0.138 0.000 2.418 271 I HA 0.321 4.491 4.170 -0.000 0.000 0.287 271 I C -0.014 176.125 176.117 0.037 0.000 1.008 271 I CA -0.865 60.481 61.300 0.077 0.000 1.104 271 I CB 1.134 39.158 38.000 0.040 0.000 1.264 271 I HN 0.264 nan 8.210 nan 0.000 0.438 272 A N 7.848 130.663 122.820 -0.009 0.000 2.409 272 A HA 0.572 4.892 4.320 -0.000 0.000 0.262 272 A C -0.233 177.273 177.584 -0.130 0.000 1.113 272 A CA -0.225 51.768 52.037 -0.073 0.000 0.790 272 A CB 0.226 19.195 19.000 -0.050 0.000 1.046 272 A HN 0.503 nan 8.150 nan 0.000 0.496 273 I N 3.678 124.053 120.570 -0.324 0.000 2.339 273 I HA 0.264 4.434 4.170 -0.000 0.000 0.290 273 I C -0.290 175.632 176.117 -0.325 0.000 0.994 273 I CA -0.454 60.624 61.300 -0.370 0.000 1.191 273 I CB 0.928 38.447 38.000 -0.801 0.000 1.343 273 I HN 0.612 nan 8.210 nan 0.000 0.458 274 N N 5.343 123.942 118.700 -0.168 0.000 2.404 274 N HA 0.468 5.208 4.740 -0.000 0.000 0.297 274 N C -0.863 174.492 175.510 -0.259 0.000 1.163 274 N CA -0.680 52.197 53.050 -0.287 0.000 0.864 274 N CB 2.940 41.108 38.487 -0.533 0.000 1.247 274 N HN 0.326 nan 8.380 nan 0.000 0.510 275 L N 1.477 122.523 121.223 -0.296 0.000 2.282 275 L HA 0.572 4.912 4.340 -0.000 0.000 0.288 275 L C -1.485 175.282 176.870 -0.172 0.000 1.033 275 L CA -0.180 54.562 54.840 -0.162 0.000 0.807 275 L CB 0.096 42.109 42.059 -0.075 0.000 1.209 275 L HN 0.358 nan 8.230 nan 0.000 0.423 276 F N 4.178 124.214 119.950 0.145 0.000 2.546 276 F HA 0.705 5.232 4.527 -0.000 0.000 0.320 276 F C -0.773 175.288 175.800 0.436 0.000 1.076 276 F CA -0.168 57.946 58.000 0.189 0.000 0.928 276 F CB 1.541 40.568 39.000 0.046 0.000 1.189 276 F HN 0.639 nan 8.300 nan 0.000 0.465 277 W N 1.799 123.343 121.300 0.407 0.000 3.213 277 W HA 0.476 5.136 4.660 -0.000 0.000 0.318 277 W C -1.453 175.349 176.519 0.472 0.000 1.248 277 W CA -0.981 56.582 57.345 0.363 0.000 1.187 277 W CB 0.476 30.042 29.460 0.177 0.000 1.403 277 W HN 0.531 nan 8.180 nan 0.000 0.556 278 H N 1.579 120.947 119.070 0.496 0.000 2.679 278 H HA 0.299 4.855 4.556 -0.000 0.000 0.369 278 H C 1.026 176.520 175.328 0.276 0.000 1.178 278 H CA 1.220 57.365 56.048 0.162 0.000 1.419 278 H CB 2.159 32.004 29.762 0.139 0.000 1.458 278 H HN 0.805 nan 8.280 nan 0.000 0.605 279 A N 3.379 125.998 122.820 -0.335 0.000 1.969 279 A HA -0.145 4.175 4.320 -0.000 0.000 0.218 279 A C 2.437 180.109 177.584 0.147 0.000 1.169 279 A CA 1.316 53.403 52.037 0.083 0.000 0.635 279 A CB -0.350 18.617 19.000 -0.054 0.000 0.810 279 A HN 0.601 nan 8.150 nan 0.000 0.445 280 K N -1.536 119.018 120.400 0.257 0.000 2.360 280 K HA -0.129 4.191 4.320 -0.000 0.000 0.201 280 K C 0.630 176.950 176.600 -0.466 0.000 1.046 280 K CA 1.528 57.765 56.287 -0.083 0.000 0.940 280 K CB -0.710 31.693 32.500 -0.161 0.000 0.748 280 K HN 0.826 nan 8.250 nan 0.000 0.465 281 Y N -0.760 119.675 120.300 0.224 0.000 2.641 281 Y HA 0.344 4.894 4.550 0.000 0.000 0.248 281 Y C 1.696 177.658 175.900 0.104 0.000 1.170 281 Y CA -0.346 57.845 58.100 0.152 0.000 1.201 281 Y CB -0.056 38.505 38.460 0.169 0.000 1.232 281 Y HN 0.182 nan 8.280 nan 0.000 0.537 282 N N 1.097 119.914 118.700 0.195 0.000 2.205 282 N HA -0.166 4.574 4.740 -0.000 0.000 0.186 282 N C 1.194 176.678 175.510 -0.044 0.000 1.015 282 N CA 1.076 54.156 53.050 0.050 0.000 0.862 282 N CB 0.217 38.597 38.487 -0.178 0.000 0.986 282 N HN 0.255 nan 8.380 nan 0.000 0.429 283 R N 0.603 121.098 120.500 -0.008 0.000 2.472 283 R HA 0.086 4.426 4.340 -0.000 0.000 0.279 283 R C -0.648 175.659 176.300 0.012 0.000 0.953 283 R CA -0.259 55.834 56.100 -0.013 0.000 1.088 283 R CB -0.331 29.967 30.300 -0.005 0.000 1.197 283 R HN 0.254 nan 8.270 nan 0.000 0.536 284 D N 1.895 122.323 120.400 0.048 0.000 2.382 284 D HA 0.060 4.700 4.640 -0.000 0.000 0.259 284 D C -1.508 174.819 176.300 0.045 0.000 1.224 284 D CA -1.547 52.506 54.000 0.089 0.000 0.894 284 D CB 1.456 42.389 40.800 0.223 0.000 1.127 284 D HN -0.126 nan 8.370 nan 0.000 0.487 285 P HA -0.042 nan 4.420 nan 0.000 0.219 285 P C 1.260 178.525 177.300 -0.059 0.000 1.146 285 P CA 0.841 63.967 63.100 0.043 0.000 0.808 285 P CB 0.206 31.976 31.700 0.117 0.000 0.779 286 G N -0.179 108.531 108.800 -0.150 0.000 2.394 286 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.214 286 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.214 286 G C 1.686 176.476 174.900 -0.183 0.000 1.176 286 G CA 0.458 45.215 45.100 -0.571 0.000 0.786 286 G HN 0.250 nan 8.290 nan 0.000 0.533 287 N N 0.570 119.274 118.700 0.007 0.000 2.104 287 N HA -0.091 4.649 4.740 -0.000 0.000 0.190 287 N C 2.345 177.736 175.510 -0.198 0.000 1.024 287 N CA 1.333 54.365 53.050 -0.028 0.000 0.853 287 N CB -0.248 38.256 38.487 0.027 0.000 1.008 287 N HN 0.321 nan 8.380 nan 0.000 0.424 288 M N -1.392 118.100 119.600 -0.179 0.000 2.159 288 M HA -0.138 4.342 4.480 -0.000 0.000 0.263 288 M C 2.053 178.247 176.300 -0.175 0.000 1.063 288 M CA 1.369 56.531 55.300 -0.229 0.000 1.110 288 M CB -0.471 32.046 32.600 -0.139 0.000 1.374 288 M HN 0.262 nan 8.290 nan 0.000 0.411 289 W N 1.083 122.212 121.300 -0.286 0.000 2.358 289 W HA -0.166 4.494 4.660 -0.000 0.000 0.303 289 W C 1.913 178.279 176.519 -0.256 0.000 1.208 289 W CA 1.330 58.532 57.345 -0.238 0.000 1.274 289 W CB -0.106 29.205 29.460 -0.249 0.000 1.138 289 W HN 0.073 nan 8.180 nan 0.000 0.515 290 L N 0.655 121.716 121.223 -0.270 0.000 2.072 290 L HA -0.152 4.188 4.340 -0.000 0.000 0.205 290 L C 2.648 179.363 176.870 -0.259 0.000 1.079 290 L CA 1.544 56.139 54.840 -0.408 0.000 0.752 290 L CB -0.610 41.165 42.059 -0.474 0.000 0.906 290 L HN -0.005 nan 8.230 nan 0.000 0.436 291 R N -0.442 119.892 120.500 -0.276 0.000 2.096 291 R HA -0.225 4.115 4.340 -0.000 0.000 0.240 291 R C 2.148 178.319 176.300 -0.216 0.000 1.139 291 R CA 1.736 57.674 56.100 -0.270 0.000 0.952 291 R CB -0.382 29.606 30.300 -0.520 0.000 0.854 291 R HN 0.573 nan 8.270 nan 0.000 0.436 292 Q N 0.327 119.945 119.800 -0.303 0.000 2.170 292 Q HA -0.156 4.184 4.340 -0.000 0.000 0.203 292 Q C 2.181 177.999 176.000 -0.304 0.000 0.976 292 Q CA 0.951 56.591 55.803 -0.271 0.000 0.858 292 Q CB -0.170 28.404 28.738 -0.274 0.000 0.907 292 Q HN 0.207 nan 8.270 nan 0.000 0.433 293 L N -0.076 120.871 121.223 -0.460 0.000 2.056 293 L HA -0.091 4.249 4.340 -0.000 0.000 0.207 293 L C 1.920 178.568 176.870 -0.370 0.000 1.078 293 L CA 1.520 56.055 54.840 -0.507 0.000 0.749 293 L CB -0.557 41.038 42.059 -0.772 0.000 0.901 293 L HN 0.013 nan 8.230 nan 0.000 0.433 294 F N -1.033 118.761 119.950 -0.259 0.000 2.091 294 F HA -0.268 4.259 4.527 -0.000 0.000 0.299 294 F C 2.412 178.205 175.800 -0.012 0.000 1.103 294 F CA 2.071 60.052 58.000 -0.032 0.000 1.228 294 F CB -0.755 38.228 39.000 -0.028 0.000 0.984 294 F HN -0.099 nan 8.300 nan 0.000 0.477 295 V N -0.216 119.756 119.914 0.097 0.000 2.295 295 V HA -0.302 3.818 4.120 -0.000 0.000 0.246 295 V C 2.314 178.396 176.094 -0.021 0.000 1.049 295 V CA 2.184 64.523 62.300 0.065 0.000 1.024 295 V CB -0.658 31.170 31.823 0.009 0.000 0.648 295 V HN 0.370 nan 8.190 nan 0.000 0.447 296 E N 0.040 120.165 120.200 -0.125 0.000 2.070 296 E HA -0.245 4.105 4.350 -0.000 0.000 0.197 296 E C 2.155 178.613 176.600 -0.236 0.000 1.004 296 E CA 1.722 58.020 56.400 -0.170 0.000 0.805 296 E CB -0.107 29.464 29.700 -0.215 0.000 0.744 296 E HN 0.578 nan 8.360 nan 0.000 0.451 297 L N -1.063 119.898 121.223 -0.436 0.000 2.209 297 L HA 0.005 4.345 4.340 -0.000 0.000 0.207 297 L C 1.673 178.166 176.870 -0.628 0.000 1.094 297 L CA 0.581 54.983 54.840 -0.731 0.000 0.790 297 L CB 0.006 41.255 42.059 -1.351 0.000 0.932 297 L HN 0.157 nan 8.230 nan 0.000 0.447 298 F N -2.312 117.713 119.950 0.126 0.000 2.752 298 F HA 0.183 4.709 4.527 -0.000 0.000 0.310 298 F C 1.461 177.449 175.800 0.312 0.000 1.097 298 F CA -0.401 57.773 58.000 0.289 0.000 1.238 298 F CB 0.352 39.721 39.000 0.616 0.000 1.061 298 F HN -0.246 nan 8.300 nan 0.000 0.591 299 S N 0.887 116.798 115.700 0.352 0.000 2.525 299 S HA 0.018 4.488 4.470 -0.000 0.000 0.285 299 S C 1.139 175.860 174.600 0.201 0.000 1.283 299 S CA 0.088 58.456 58.200 0.281 0.000 1.072 299 S CB 0.847 64.144 63.200 0.163 0.000 0.867 299 S HN 0.242 nan 8.310 nan 0.000 0.492 300 E N 2.907 123.239 120.200 0.220 0.000 2.276 300 E HA 0.249 4.599 4.350 -0.000 0.000 0.193 300 E C 1.104 177.763 176.600 0.097 0.000 0.983 300 E CA 0.507 56.988 56.400 0.134 0.000 0.861 300 E CB 0.033 29.816 29.700 0.139 0.000 0.817 300 E HN 0.848 nan 8.360 nan 0.000 0.485 301 A N 0.000 122.884 122.820 0.106 0.000 2.254 301 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 301 A CA 0.000 52.080 52.037 0.071 0.000 0.836 301 A CB 0.000 19.040 19.000 0.066 0.000 0.831 301 A HN 0.000 nan 8.150 nan 0.000 0.486