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 2qu3_1_A DATA FIRST_RESID 61 DATA SEQUENCE FVEMVDNLRG KSGQGYYVEM TVGSPPQTLN ILVDTGSSNF AVGAAPHPFL DATA SEQUENCE HRYYQRQLSS TYRDLRKGVY VPYTQGKWEG ELGTDLVSIP HGPNVTVRAN DATA SEQUENCE IAAITESDKF FINGSNWEGI LGLAYAEIAR PDDSLEPFFD SLVKQTHVPN DATA SEQUENCE LFSLQLcGAX XXXXXSEVLA SVGGSMIIGG IDHSLYTGSL WYTPIRREWY DATA SEQUENCE YEVIIVRVEI NGQDLKMDcK EYNYDKSIVD SGTTNLRLPK KVFEAAVKSI DATA SEQUENCE KAASSTEKFP DGFWLGEQLV cWQXGTTPWN IFPVISLYLM GEVTNQSFRI DATA SEQUENCE TILPQQYLRP XXXXXXXXXX cYKFAISQSS TGTVMGAVIM EGFYVVFDRA DATA SEQUENCE RKRIGFAVSA cHVHDEFRTA AVEGPFVTLD MEDcG 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 61 F HA 0.000 nan 4.527 nan 0.000 0.279 61 F C 0.000 175.841 175.800 0.069 0.000 0.967 61 F CA 0.000 58.050 58.000 0.083 0.000 1.383 61 F CB 0.000 39.061 39.000 0.102 0.000 1.145 62 V N -0.439 119.592 119.914 0.195 0.000 2.380 62 V HA -0.218 3.887 4.120 -0.025 0.000 0.251 62 V C 1.972 178.139 176.094 0.121 0.000 1.063 62 V CA 2.370 64.747 62.300 0.128 0.000 1.055 62 V CB -0.724 31.144 31.823 0.074 0.000 0.657 62 V HN 0.315 nan 8.190 nan 0.000 0.455 63 E N 0.187 120.464 120.200 0.128 0.000 2.265 63 E HA -0.098 4.237 4.350 -0.025 0.000 0.196 63 E C 2.017 178.722 176.600 0.174 0.000 0.996 63 E CA 1.484 57.968 56.400 0.141 0.000 0.832 63 E CB -0.253 29.519 29.700 0.121 0.000 0.756 63 E HN 0.651 nan 8.360 nan 0.000 0.491 64 M N 0.488 120.197 119.600 0.182 0.000 2.502 64 M HA 0.049 4.514 4.480 -0.025 0.000 0.243 64 M C 0.478 176.844 176.300 0.110 0.000 1.130 64 M CA -0.035 55.366 55.300 0.168 0.000 1.055 64 M CB 0.791 33.512 32.600 0.202 0.000 1.457 64 M HN -0.233 nan 8.290 nan 0.000 0.488 65 V N 2.116 122.086 119.914 0.093 0.000 2.673 65 V HA -0.102 4.003 4.120 -0.025 0.000 0.303 65 V C 0.686 176.788 176.094 0.012 0.000 1.046 65 V CA 0.781 63.109 62.300 0.046 0.000 1.126 65 V CB 0.552 32.398 31.823 0.038 0.000 0.934 65 V HN 0.557 nan 8.190 nan 0.000 0.487 66 D N 2.833 123.231 120.400 -0.004 0.000 3.012 66 D HA -0.196 4.430 4.640 -0.025 0.000 0.222 66 D C 1.055 177.322 176.300 -0.054 0.000 1.167 66 D CA 1.143 55.127 54.000 -0.028 0.000 0.854 66 D CB -0.767 40.011 40.800 -0.037 0.000 1.107 66 D HN 0.892 nan 8.370 nan 0.000 0.421 67 N N -0.200 118.483 118.700 -0.028 0.000 2.515 67 N HA 0.023 4.748 4.740 -0.025 0.000 0.191 67 N C -0.002 175.490 175.510 -0.030 0.000 1.182 67 N CA 0.226 53.258 53.050 -0.031 0.000 0.879 67 N CB 0.064 38.590 38.487 0.065 0.000 0.984 67 N HN 0.251 nan 8.380 nan 0.000 0.453 68 L N 0.435 121.631 121.223 -0.045 0.000 2.342 68 L HA 0.591 4.916 4.340 -0.025 0.000 0.271 68 L C 0.063 176.862 176.870 -0.119 0.000 1.008 68 L CA -0.458 54.344 54.840 -0.063 0.000 0.818 68 L CB 1.725 43.777 42.059 -0.012 0.000 1.296 68 L HN 0.027 nan 8.230 nan 0.000 0.427 69 R N 0.574 120.860 120.500 -0.356 0.000 2.734 69 R HA 0.885 5.210 4.340 -0.025 0.000 0.271 69 R C -0.784 175.013 176.300 -0.839 0.000 1.021 69 R CA -0.734 55.058 56.100 -0.514 0.000 0.893 69 R CB 2.042 32.018 30.300 -0.539 0.000 1.244 69 R HN 0.789 nan 8.270 nan 0.000 0.464 70 G N 0.553 109.069 108.800 -0.474 0.000 2.342 70 G HA2 0.309 4.254 3.960 -0.025 0.000 0.297 70 G HA3 0.309 4.254 3.960 -0.025 0.000 0.297 70 G C -1.740 173.100 174.900 -0.100 0.000 1.313 70 G CA -0.655 44.321 45.100 -0.208 0.000 0.830 70 G HN 0.148 nan 8.290 nan 0.000 0.506 71 K N 0.942 121.329 120.400 -0.021 0.000 2.292 71 K HA 0.515 4.820 4.320 -0.025 0.000 0.257 71 K C 0.150 176.707 176.600 -0.071 0.000 0.940 71 K CA -0.516 55.755 56.287 -0.028 0.000 0.811 71 K CB 1.838 34.350 32.500 0.020 0.000 1.120 71 K HN 0.735 nan 8.250 nan 0.000 0.428 72 S N 0.423 116.081 115.700 -0.071 0.000 2.702 72 S HA 0.071 4.526 4.470 -0.025 0.000 0.314 72 S C 1.263 175.852 174.600 -0.018 0.000 1.244 72 S CA 0.483 58.651 58.200 -0.054 0.000 1.058 72 S CB -0.062 63.136 63.200 -0.004 0.000 0.783 72 S HN 0.952 nan 8.310 nan 0.000 0.503 73 G N 2.668 111.460 108.800 -0.013 0.000 2.179 73 G HA2 -0.285 3.661 3.960 -0.025 0.000 0.260 73 G HA3 -0.285 3.661 3.960 -0.025 0.000 0.260 73 G C 0.339 175.266 174.900 0.045 0.000 0.977 73 G CA 0.466 45.580 45.100 0.023 0.000 0.641 73 G HN 0.729 nan 8.290 nan 0.000 0.533 74 Q N -0.161 119.669 119.800 0.050 0.000 2.159 74 Q HA 0.469 4.794 4.340 -0.025 0.000 0.217 74 Q C 1.067 177.225 176.000 0.263 0.000 0.818 74 Q CA 0.210 56.107 55.803 0.157 0.000 1.008 74 Q CB 1.333 30.151 28.738 0.133 0.000 1.148 74 Q HN 1.663 nan 8.270 nan 0.000 0.491 75 G N 0.820 109.667 108.800 0.078 0.000 2.758 75 G HA2 -0.266 3.679 3.960 -0.025 0.000 0.686 75 G HA3 -0.266 3.679 3.960 -0.025 0.000 0.686 75 G C -1.183 173.689 174.900 -0.046 0.000 1.389 75 G CA -0.908 44.210 45.100 0.030 0.000 0.845 75 G HN 0.180 nan 8.290 nan 0.000 0.572 76 Y N 0.041 120.325 120.300 -0.027 0.000 2.361 76 Y HA 0.659 5.184 4.550 -0.042 0.000 0.332 76 Y C 0.792 176.654 175.900 -0.064 0.000 1.101 76 Y CA 0.043 58.095 58.100 -0.080 0.000 1.137 76 Y CB 1.639 40.039 38.460 -0.101 0.000 1.207 76 Y HN 0.778 nan 8.280 nan 0.000 0.463 77 Y N 0.034 120.392 120.300 0.097 0.000 2.545 77 Y HA 0.803 5.355 4.550 0.004 0.000 0.348 77 Y C -1.601 174.330 175.900 0.051 0.000 1.002 77 Y CA -1.644 56.471 58.100 0.025 0.000 1.039 77 Y CB 1.030 39.535 38.460 0.076 0.000 1.271 77 Y HN 0.435 nan 8.280 nan 0.000 0.467 78 V N 1.834 121.868 119.914 0.201 0.000 2.715 78 V HA 0.418 4.523 4.120 -0.025 0.000 0.310 78 V C -0.659 175.557 176.094 0.203 0.000 1.054 78 V CA -0.801 61.579 62.300 0.133 0.000 0.928 78 V CB 1.794 33.638 31.823 0.035 0.000 1.007 78 V HN 0.996 nan 8.190 nan 0.000 0.437 79 E N 4.990 125.309 120.200 0.199 0.000 2.338 79 E HA 0.477 4.813 4.350 -0.025 0.000 0.272 79 E C -0.795 175.869 176.600 0.107 0.000 1.029 79 E CA -0.194 56.317 56.400 0.184 0.000 0.872 79 E CB 0.856 30.686 29.700 0.216 0.000 1.015 79 E HN 0.698 nan 8.360 nan 0.000 0.417 80 M N 1.784 121.431 119.600 0.078 0.000 2.618 80 M HA 0.342 4.807 4.480 -0.025 0.000 0.281 80 M C -0.829 175.497 176.300 0.044 0.000 1.267 80 M CA -0.932 54.385 55.300 0.029 0.000 0.845 80 M CB 2.521 35.115 32.600 -0.010 0.000 1.732 80 M HN 0.542 nan 8.290 nan 0.000 0.461 81 T N -0.792 113.779 114.554 0.029 0.000 2.876 81 T HA 0.842 5.177 4.350 -0.025 0.000 0.289 81 T C -0.960 173.761 174.700 0.035 0.000 1.014 81 T CA -0.762 61.359 62.100 0.034 0.000 0.986 81 T CB 1.693 70.579 68.868 0.030 0.000 1.021 81 T HN 0.425 nan 8.240 nan 0.000 0.458 82 V N 1.619 121.542 119.914 0.015 0.000 2.789 82 V HA 0.893 4.998 4.120 -0.025 0.000 0.311 82 V C 0.847 176.977 176.094 0.059 0.000 1.073 82 V CA 0.372 62.656 62.300 -0.025 0.000 0.921 82 V CB 1.067 32.703 31.823 -0.311 0.000 1.009 82 V HN 1.679 nan 8.190 nan 0.000 0.426 83 G N 3.859 112.736 108.800 0.127 0.000 2.760 83 G HA2 -0.015 3.930 3.960 -0.025 0.000 0.246 83 G HA3 -0.015 3.930 3.960 -0.025 0.000 0.246 83 G C -0.437 174.544 174.900 0.134 0.000 1.359 83 G CA -0.229 44.994 45.100 0.205 0.000 0.861 83 G HN 1.118 nan 8.290 nan 0.000 0.541 84 S N 1.810 117.587 115.700 0.128 0.000 2.733 84 S HA 0.673 5.129 4.470 -0.025 0.000 0.294 84 S C -2.484 172.160 174.600 0.074 0.000 1.149 84 S CA -0.622 57.630 58.200 0.086 0.000 1.034 84 S CB 2.544 65.790 63.200 0.077 0.000 1.015 84 S HN 0.681 nan 8.310 nan 0.000 0.486 85 P HA 0.259 nan 4.420 nan 0.000 0.271 85 P C -2.728 174.607 177.300 0.058 0.000 1.244 85 P CA -1.269 61.859 63.100 0.047 0.000 0.793 85 P CB -0.472 31.248 31.700 0.033 0.000 0.984 86 P HA 0.075 nan 4.420 nan 0.000 0.266 86 P C -0.800 176.529 177.300 0.049 0.000 1.215 86 P CA 0.519 63.648 63.100 0.048 0.000 0.763 86 P CB 0.090 31.810 31.700 0.033 0.000 0.806 87 Q N 1.921 121.758 119.800 0.062 0.000 2.368 87 Q HA 0.252 4.578 4.340 -0.025 0.000 0.256 87 Q C -0.193 175.835 176.000 0.046 0.000 0.980 87 Q CA -0.390 55.448 55.803 0.059 0.000 0.887 87 Q CB 0.765 29.566 28.738 0.106 0.000 1.221 87 Q HN 0.356 nan 8.270 nan 0.000 0.458 88 T N 4.076 118.654 114.554 0.040 0.000 2.870 88 T HA 0.394 4.730 4.350 -0.025 0.000 0.300 88 T C -0.094 174.634 174.700 0.047 0.000 0.989 88 T CA 0.092 62.219 62.100 0.045 0.000 1.139 88 T CB 0.186 69.082 68.868 0.047 0.000 0.920 88 T HN 0.347 nan 8.240 nan 0.000 0.537 89 L N 3.219 124.476 121.223 0.057 0.000 2.465 89 L HA 0.480 4.805 4.340 -0.025 0.000 0.257 89 L C -0.525 176.392 176.870 0.077 0.000 0.988 89 L CA -1.268 53.606 54.840 0.058 0.000 0.827 89 L CB 2.156 44.248 42.059 0.055 0.000 1.397 89 L HN 0.414 nan 8.230 nan 0.000 0.410 90 N N 2.604 121.335 118.700 0.052 0.000 2.426 90 N HA 0.531 5.256 4.740 -0.025 0.000 0.275 90 N C -1.068 174.515 175.510 0.122 0.000 1.019 90 N CA -0.343 52.741 53.050 0.057 0.000 0.941 90 N CB 1.828 40.152 38.487 -0.271 0.000 1.123 90 N HN 0.311 nan 8.380 nan 0.000 0.486 91 I N 2.556 123.228 120.570 0.170 0.000 2.436 91 I HA 0.234 4.389 4.170 -0.025 0.000 0.289 91 I C 0.130 176.255 176.117 0.012 0.000 1.010 91 I CA -0.959 60.408 61.300 0.111 0.000 1.098 91 I CB 1.469 39.538 38.000 0.115 0.000 1.266 91 I HN 0.268 nan 8.210 nan 0.000 0.434 92 L N 7.659 128.724 121.223 -0.262 0.000 2.513 92 L HA 0.103 4.428 4.340 -0.025 0.000 0.272 92 L C -0.137 176.567 176.870 -0.277 0.000 1.187 92 L CA 0.462 55.003 54.840 -0.498 0.000 0.895 92 L CB 0.597 41.934 42.059 -1.205 0.000 1.147 92 L HN 0.339 nan 8.230 nan 0.000 0.483 93 V N 5.392 125.197 119.914 -0.181 0.000 2.372 93 V HA 0.211 4.316 4.120 -0.025 0.000 0.261 93 V C -0.274 175.708 176.094 -0.186 0.000 1.055 93 V CA -0.287 61.903 62.300 -0.184 0.000 0.930 93 V CB 0.749 32.474 31.823 -0.163 0.000 1.031 93 V HN 0.777 nan 8.190 nan 0.000 0.479 94 D N 3.344 123.631 120.400 -0.189 0.000 2.462 94 D HA 0.242 4.867 4.640 -0.025 0.000 0.245 94 D C 1.109 177.356 176.300 -0.088 0.000 1.122 94 D CA -0.264 53.656 54.000 -0.132 0.000 0.864 94 D CB 1.795 42.516 40.800 -0.132 0.000 1.098 94 D HN 0.561 nan 8.370 nan 0.000 0.541 95 T N -0.082 114.434 114.554 -0.064 0.000 3.148 95 T HA 0.159 4.494 4.350 -0.025 0.000 0.253 95 T C 1.483 176.315 174.700 0.220 0.000 1.134 95 T CA 0.220 62.351 62.100 0.052 0.000 1.051 95 T CB 0.217 69.032 68.868 -0.089 0.000 0.959 95 T HN 0.301 nan 8.240 nan 0.000 0.525 96 G N 0.888 109.767 108.800 0.131 0.000 3.126 96 G HA2 0.431 4.376 3.960 -0.025 0.000 0.224 96 G HA3 0.431 4.376 3.960 -0.025 0.000 0.224 96 G C 0.304 175.302 174.900 0.164 0.000 1.142 96 G CA 0.105 45.321 45.100 0.193 0.000 0.759 96 G HN 0.747 nan 8.290 nan 0.000 0.550 97 S N -1.916 113.822 115.700 0.064 0.000 2.671 97 S HA 0.636 5.091 4.470 -0.025 0.000 0.277 97 S C -0.056 174.544 174.600 0.001 0.000 1.165 97 S CA -0.351 57.864 58.200 0.025 0.000 0.822 97 S CB 1.851 65.088 63.200 0.062 0.000 1.150 97 S HN -0.079 nan 8.310 nan 0.000 0.479 98 S N 0.246 115.958 115.700 0.019 0.000 2.819 98 S HA 0.379 4.834 4.470 -0.025 0.000 0.249 98 S C -0.464 174.202 174.600 0.111 0.000 1.030 98 S CA -0.440 57.784 58.200 0.040 0.000 1.052 98 S CB -0.378 62.828 63.200 0.011 0.000 1.017 98 S HN 0.676 nan 8.310 nan 0.000 0.576 99 N N 1.123 119.908 118.700 0.142 0.000 2.417 99 N HA 0.481 5.207 4.740 -0.025 0.000 0.300 99 N C -1.346 174.291 175.510 0.212 0.000 1.102 99 N CA -0.500 52.668 53.050 0.196 0.000 0.886 99 N CB 0.752 39.390 38.487 0.251 0.000 1.203 99 N HN 0.115 nan 8.380 nan 0.000 0.496 100 F N 2.184 122.166 119.950 0.053 0.000 2.313 100 F HA 0.674 5.184 4.527 -0.028 0.000 0.369 100 F C -0.671 175.114 175.800 -0.026 0.000 1.109 100 F CA -1.525 56.469 58.000 -0.010 0.000 1.132 100 F CB -0.377 38.639 39.000 0.027 0.000 1.291 100 F HN 0.450 nan 8.300 nan 0.000 0.496 101 A N 6.170 128.816 122.820 -0.290 0.000 2.343 101 A HA 0.787 5.092 4.320 -0.025 0.000 0.316 101 A C -1.330 176.015 177.584 -0.398 0.000 1.104 101 A CA -0.385 51.379 52.037 -0.455 0.000 0.768 101 A CB 1.259 19.772 19.000 -0.812 0.000 1.213 101 A HN 1.072 nan 8.150 nan 0.000 0.456 102 V N 0.270 119.995 119.914 -0.314 0.000 2.789 102 V HA 0.904 5.009 4.120 -0.025 0.000 0.311 102 V C 0.389 176.559 176.094 0.126 0.000 1.073 102 V CA -0.224 62.024 62.300 -0.087 0.000 0.921 102 V CB 1.155 32.835 31.823 -0.239 0.000 1.009 102 V HN 1.526 nan 8.190 nan 0.000 0.426 103 G N 2.153 111.131 108.800 0.296 0.000 2.353 103 G HA2 0.509 4.454 3.960 -0.025 0.000 0.239 103 G HA3 0.509 4.454 3.960 -0.025 0.000 0.239 103 G C 0.511 175.537 174.900 0.210 0.000 1.295 103 G CA 0.163 45.420 45.100 0.261 0.000 0.884 103 G HN 2.070 nan 8.290 nan 0.000 0.537 104 A N 1.046 123.956 122.820 0.149 0.000 2.592 104 A HA 0.776 5.081 4.320 -0.025 0.000 0.290 104 A C 0.511 178.092 177.584 -0.004 0.000 0.998 104 A CA 0.737 52.882 52.037 0.181 0.000 0.983 104 A CB 0.067 19.135 19.000 0.114 0.000 1.240 104 A HN 2.017 nan 8.150 nan 0.000 0.535 105 A N -0.051 122.541 122.820 -0.379 0.000 2.604 105 A HA 0.753 5.058 4.320 -0.025 0.000 0.295 105 A C -3.340 173.630 177.584 -1.024 0.000 1.067 105 A CA -1.287 50.341 52.037 -0.681 0.000 0.683 105 A CB 0.551 19.404 19.000 -0.244 0.000 1.281 105 A HN 0.022 nan 8.150 nan 0.000 0.407 106 P HA 0.234 nan 4.420 nan 0.000 0.267 106 P C -0.736 176.405 177.300 -0.265 0.000 1.201 106 P CA 0.666 63.416 63.100 -0.584 0.000 0.775 106 P CB 0.196 31.724 31.700 -0.286 0.000 0.854 107 H N 2.723 121.626 119.070 -0.278 0.000 3.112 107 H HA 0.136 4.677 4.556 -0.024 0.000 0.347 107 H C -2.169 173.056 175.328 -0.172 0.000 1.188 107 H CA -1.614 54.299 56.048 -0.224 0.000 1.240 107 H CB 2.052 31.660 29.762 -0.256 0.000 1.920 107 H HN 0.204 nan 8.280 nan 0.000 0.535 108 P HA -0.137 nan 4.420 nan 0.000 0.218 108 P C 0.941 178.453 177.300 0.353 0.000 1.146 108 P CA 1.201 64.232 63.100 -0.114 0.000 0.813 108 P CB 0.093 31.606 31.700 -0.312 0.000 0.778 109 F N -0.964 119.170 119.950 0.307 0.000 2.749 109 F HA 0.257 4.770 4.527 -0.023 0.000 0.300 109 F C 1.439 177.195 175.800 -0.072 0.000 1.103 109 F CA -0.898 57.162 58.000 0.100 0.000 1.342 109 F CB -0.777 38.277 39.000 0.089 0.000 1.098 109 F HN -0.194 nan 8.300 nan 0.000 0.586 110 L N 0.631 121.899 121.223 0.075 0.000 2.275 110 L HA 0.222 4.547 4.340 -0.025 0.000 0.288 110 L C 1.567 178.461 176.870 0.040 0.000 1.046 110 L CA -0.283 54.508 54.840 -0.083 0.000 0.805 110 L CB 1.199 43.119 42.059 -0.233 0.000 1.193 110 L HN 0.090 nan 8.230 nan 0.000 0.426 111 H N 5.147 124.201 119.070 -0.027 0.000 2.592 111 H HA 0.190 4.735 4.556 -0.019 0.000 0.265 111 H C -0.153 175.185 175.328 0.018 0.000 0.955 111 H CA 0.084 56.132 56.048 0.001 0.000 1.175 111 H CB 0.619 30.366 29.762 -0.024 0.000 1.433 111 H HN 0.700 nan 8.280 nan 0.000 0.537 112 R N -0.584 119.977 120.500 0.101 0.000 2.690 112 R HA 0.355 4.680 4.340 -0.025 0.000 0.269 112 R C -1.918 174.455 176.300 0.121 0.000 1.037 112 R CA -0.982 55.148 56.100 0.050 0.000 0.877 112 R CB 1.099 31.434 30.300 0.059 0.000 1.255 112 R HN 0.042 nan 8.270 nan 0.000 0.467 113 Y N -1.590 118.695 120.300 -0.025 0.000 2.670 113 Y HA 0.513 5.047 4.550 -0.026 0.000 0.334 113 Y C -1.610 174.335 175.900 0.075 0.000 1.185 113 Y CA -1.732 56.364 58.100 -0.006 0.000 1.053 113 Y CB 0.744 39.173 38.460 -0.051 0.000 1.298 113 Y HN 0.604 nan 8.280 nan 0.000 0.459 114 Y N 2.861 123.225 120.300 0.106 0.000 2.465 114 Y HA 0.331 4.867 4.550 -0.024 0.000 0.331 114 Y C -0.609 175.306 175.900 0.025 0.000 1.102 114 Y CA -0.782 57.327 58.100 0.015 0.000 1.358 114 Y CB 0.827 39.296 38.460 0.014 0.000 1.213 114 Y HN 0.668 nan 8.280 nan 0.000 0.525 115 Q N 7.408 127.088 119.800 -0.200 0.000 2.462 115 Q HA 0.283 4.608 4.340 -0.025 0.000 0.247 115 Q C 0.865 176.548 176.000 -0.528 0.000 1.044 115 Q CA -0.516 55.090 55.803 -0.328 0.000 0.803 115 Q CB 1.222 29.816 28.738 -0.240 0.000 1.190 115 Q HN 0.823 nan 8.270 nan 0.000 0.507 116 R N 0.941 120.921 120.500 -0.868 0.000 2.103 116 R HA -0.248 4.077 4.340 -0.025 0.000 0.242 116 R C 1.550 177.580 176.300 -0.451 0.000 1.142 116 R CA 1.833 57.363 56.100 -0.951 0.000 0.960 116 R CB 0.070 29.543 30.300 -1.378 0.000 0.858 116 R HN 0.531 nan 8.270 nan 0.000 0.439 117 Q N 0.351 119.970 119.800 -0.302 0.000 2.234 117 Q HA -0.131 4.194 4.340 -0.025 0.000 0.206 117 Q C 1.395 177.348 176.000 -0.079 0.000 0.980 117 Q CA 1.167 56.886 55.803 -0.140 0.000 0.869 117 Q CB -0.201 28.477 28.738 -0.101 0.000 0.912 117 Q HN 0.232 nan 8.270 nan 0.000 0.436 118 L N -0.396 120.771 121.223 -0.094 0.000 2.591 118 L HA 0.150 4.475 4.340 -0.025 0.000 0.228 118 L C 0.442 177.321 176.870 0.015 0.000 1.133 118 L CA 0.345 55.163 54.840 -0.037 0.000 0.880 118 L CB 0.107 42.138 42.059 -0.046 0.000 1.033 118 L HN -0.012 nan 8.230 nan 0.000 0.450 119 S N -1.157 114.564 115.700 0.034 0.000 2.422 119 S HA 0.216 4.671 4.470 -0.025 0.000 0.308 119 S C 1.331 176.014 174.600 0.139 0.000 1.097 119 S CA -0.123 58.152 58.200 0.125 0.000 1.099 119 S CB 0.842 64.188 63.200 0.242 0.000 0.976 119 S HN 0.341 nan 8.310 nan 0.000 0.471 120 S N 2.991 118.758 115.700 0.110 0.000 2.481 120 S HA -0.069 4.386 4.470 -0.025 0.000 0.231 120 S C 1.325 175.991 174.600 0.110 0.000 0.996 120 S CA 0.993 59.250 58.200 0.095 0.000 0.942 120 S CB -0.599 62.640 63.200 0.066 0.000 0.768 120 S HN 0.836 nan 8.310 nan 0.000 0.520 121 T N -2.299 112.338 114.554 0.138 0.000 3.105 121 T HA 0.256 4.591 4.350 -0.025 0.000 0.253 121 T C 0.130 174.924 174.700 0.156 0.000 1.047 121 T CA -0.645 61.528 62.100 0.122 0.000 0.944 121 T CB -0.652 68.278 68.868 0.104 0.000 1.016 121 T HN 0.407 nan 8.240 nan 0.000 0.544 122 Y N 3.063 123.424 120.300 0.102 0.000 2.497 122 Y HA 0.438 4.973 4.550 -0.025 0.000 0.334 122 Y C 0.133 176.084 175.900 0.086 0.000 1.199 122 Y CA -0.947 57.227 58.100 0.123 0.000 1.425 122 Y CB 0.456 38.978 38.460 0.103 0.000 1.291 122 Y HN 0.056 nan 8.280 nan 0.000 0.562 123 R N 4.718 124.710 120.500 -0.847 0.000 2.502 123 R HA 0.159 4.485 4.340 -0.025 0.000 0.298 123 R C -1.518 174.257 176.300 -0.875 0.000 1.018 123 R CA -1.029 54.698 56.100 -0.621 0.000 0.899 123 R CB 1.218 31.366 30.300 -0.254 0.000 1.181 123 R HN 0.669 nan 8.270 nan 0.000 0.444 124 D N 2.301 122.333 120.400 -0.613 0.000 2.372 124 D HA 0.058 4.684 4.640 -0.025 0.000 0.243 124 D C 0.627 176.863 176.300 -0.105 0.000 1.121 124 D CA 0.026 53.881 54.000 -0.241 0.000 0.898 124 D CB 1.159 41.991 40.800 0.053 0.000 1.202 124 D HN 0.468 nan 8.370 nan 0.000 0.428 125 L N 2.440 123.655 121.223 -0.012 0.000 2.640 125 L HA 0.207 4.532 4.340 -0.025 0.000 0.230 125 L C 0.196 177.085 176.870 0.032 0.000 1.123 125 L CA -0.257 54.589 54.840 0.011 0.000 0.900 125 L CB 0.005 42.088 42.059 0.040 0.000 1.146 125 L HN 0.397 nan 8.230 nan 0.000 0.484 126 R N 1.574 122.103 120.500 0.047 0.000 2.837 126 R HA -0.208 4.117 4.340 -0.025 0.000 0.264 126 R C -0.370 175.957 176.300 0.046 0.000 0.906 126 R CA 0.727 56.855 56.100 0.048 0.000 0.711 126 R CB -1.293 29.026 30.300 0.032 0.000 1.701 126 R HN 0.313 nan 8.270 nan 0.000 0.514 127 K N -0.028 120.407 120.400 0.059 0.000 2.663 127 K HA 0.401 4.706 4.320 -0.025 0.000 0.267 127 K C -0.497 176.144 176.600 0.069 0.000 1.004 127 K CA 0.045 56.365 56.287 0.055 0.000 0.947 127 K CB 1.107 33.640 32.500 0.054 0.000 1.372 127 K HN 0.329 nan 8.250 nan 0.000 0.411 128 G N 1.300 110.133 108.800 0.054 0.000 2.521 128 G HA2 0.729 4.675 3.960 -0.025 0.000 0.323 128 G HA3 0.729 4.675 3.960 -0.025 0.000 0.323 128 G C -1.107 173.824 174.900 0.053 0.000 1.211 128 G CA -0.659 44.477 45.100 0.060 0.000 0.979 128 G HN 0.356 nan 8.290 nan 0.000 0.490 129 V N -0.174 119.768 119.914 0.047 0.000 2.808 129 V HA 0.459 4.564 4.120 -0.025 0.000 0.308 129 V C -1.632 174.411 176.094 -0.086 0.000 1.099 129 V CA -0.854 61.433 62.300 -0.022 0.000 0.920 129 V CB 1.634 33.447 31.823 -0.017 0.000 1.014 129 V HN 0.751 nan 8.190 nan 0.000 0.425 130 Y N 3.811 123.929 120.300 -0.302 0.000 2.361 130 Y HA 0.783 5.318 4.550 -0.024 0.000 0.337 130 Y C -0.908 174.703 175.900 -0.482 0.000 0.965 130 Y CA -1.298 56.589 58.100 -0.355 0.000 1.091 130 Y CB 2.237 40.580 38.460 -0.196 0.000 1.182 130 Y HN 0.396 nan 8.280 nan 0.000 0.450 131 V N 9.059 128.289 119.914 -1.140 0.000 2.380 131 V HA 0.411 4.516 4.120 -0.025 0.000 0.272 131 V C -2.570 173.058 176.094 -0.776 0.000 1.011 131 V CA -1.400 60.295 62.300 -1.008 0.000 0.826 131 V CB 1.064 32.062 31.823 -1.375 0.000 1.040 131 V HN 0.638 nan 8.190 nan 0.000 0.441 132 P HA 0.659 nan 4.420 nan 0.000 0.290 132 P C -1.679 175.536 177.300 -0.141 0.000 1.283 132 P CA -0.451 62.328 63.100 -0.534 0.000 0.869 132 P CB 2.050 33.430 31.700 -0.533 0.000 1.100 133 Y N -3.429 116.808 120.300 -0.105 0.000 2.705 133 Y HA 0.416 4.952 4.550 -0.024 0.000 0.332 133 Y C 1.502 177.404 175.900 0.002 0.000 1.221 133 Y CA -0.946 57.138 58.100 -0.028 0.000 1.059 133 Y CB -0.523 37.951 38.460 0.023 0.000 1.298 133 Y HN 0.119 nan 8.280 nan 0.000 0.459 134 T N -0.434 114.221 114.554 0.167 0.000 2.653 134 T HA -0.211 4.125 4.350 -0.025 0.000 0.268 134 T C 1.454 176.171 174.700 0.027 0.000 1.035 134 T CA 2.286 64.432 62.100 0.076 0.000 1.154 134 T CB -0.217 68.709 68.868 0.096 0.000 0.862 134 T HN 0.645 nan 8.240 nan 0.000 0.441 135 Q N 0.119 119.990 119.800 0.117 0.000 2.311 135 Q HA 0.186 4.511 4.340 -0.025 0.000 0.203 135 Q C 1.380 177.338 176.000 -0.071 0.000 0.954 135 Q CA 0.984 56.834 55.803 0.079 0.000 0.885 135 Q CB 0.345 29.221 28.738 0.230 0.000 0.963 135 Q HN 0.651 nan 8.270 nan 0.000 0.471 136 G N -0.072 108.465 108.800 -0.439 0.000 2.593 136 G HA2 0.213 4.158 3.960 -0.025 0.000 0.103 136 G HA3 0.213 4.158 3.960 -0.025 0.000 0.103 136 G C -1.420 172.933 174.900 -0.913 0.000 1.103 136 G CA -0.063 44.773 45.100 -0.441 0.000 1.109 136 G HN 0.058 nan 8.290 nan 0.000 0.516 137 K N -0.810 119.258 120.400 -0.553 0.000 2.772 137 K HA 0.351 4.656 4.320 -0.025 0.000 0.292 137 K C -1.978 174.685 176.600 0.105 0.000 1.049 137 K CA -0.601 55.460 56.287 -0.378 0.000 0.846 137 K CB 1.003 33.285 32.500 -0.363 0.000 1.514 137 K HN 1.274 nan 8.250 nan 0.000 0.373 138 W N 1.165 122.410 121.300 -0.091 0.000 3.031 138 W HA 0.735 5.383 4.660 -0.020 0.000 0.337 138 W C -1.559 174.900 176.519 -0.101 0.000 1.187 138 W CA -0.655 56.571 57.345 -0.198 0.000 1.166 138 W CB 1.310 30.377 29.460 -0.655 0.000 1.437 138 W HN 0.778 nan 8.180 nan 0.000 0.551 139 E N 1.098 121.450 120.200 0.254 0.000 2.304 139 E HA 0.568 4.903 4.350 -0.025 0.000 0.277 139 E C -0.977 175.793 176.600 0.284 0.000 0.898 139 E CA -0.417 56.081 56.400 0.164 0.000 0.764 139 E CB 2.283 32.106 29.700 0.205 0.000 1.216 139 E HN 0.819 nan 8.360 nan 0.000 0.419 140 G N 2.470 111.419 108.800 0.249 0.000 2.788 140 G HA2 0.457 4.402 3.960 -0.025 0.000 0.293 140 G HA3 0.457 4.402 3.960 -0.025 0.000 0.293 140 G C -1.341 173.670 174.900 0.186 0.000 1.392 140 G CA -0.677 44.585 45.100 0.270 0.000 0.810 140 G HN 0.459 nan 8.290 nan 0.000 0.508 141 E N 0.124 120.432 120.200 0.180 0.000 2.187 141 E HA 0.401 4.737 4.350 -0.025 0.000 0.268 141 E C -0.556 176.162 176.600 0.196 0.000 0.896 141 E CA -0.591 55.904 56.400 0.158 0.000 0.766 141 E CB 2.669 32.450 29.700 0.134 0.000 1.142 141 E HN 0.229 nan 8.360 nan 0.000 0.408 142 L N 2.207 123.533 121.223 0.173 0.000 2.397 142 L HA 0.499 4.824 4.340 -0.025 0.000 0.271 142 L C 0.675 177.661 176.870 0.192 0.000 1.148 142 L CA 0.125 55.072 54.840 0.178 0.000 0.825 142 L CB 0.703 42.842 42.059 0.133 0.000 1.117 142 L HN 0.705 nan 8.230 nan 0.000 0.456 143 G N 1.261 110.190 108.800 0.215 0.000 2.645 143 G HA2 0.577 4.522 3.960 -0.025 0.000 0.292 143 G HA3 0.577 4.522 3.960 -0.025 0.000 0.292 143 G C -1.552 173.434 174.900 0.143 0.000 1.415 143 G CA -0.289 44.912 45.100 0.167 0.000 0.785 143 G HN 0.377 nan 8.290 nan 0.000 0.483 144 T N 0.180 114.743 114.554 0.015 0.000 2.900 144 T HA 0.718 5.053 4.350 -0.025 0.000 0.295 144 T C -1.611 173.154 174.700 0.108 0.000 1.044 144 T CA -0.346 61.797 62.100 0.073 0.000 0.995 144 T CB 2.236 71.109 68.868 0.007 0.000 1.072 144 T HN 0.612 nan 8.240 nan 0.000 0.473 145 D N 0.702 121.209 120.400 0.178 0.000 2.710 145 D HA 0.295 4.920 4.640 -0.025 0.000 0.276 145 D C -1.061 175.334 176.300 0.157 0.000 1.267 145 D CA -0.538 53.586 54.000 0.207 0.000 0.772 145 D CB 1.391 42.406 40.800 0.358 0.000 1.299 145 D HN 0.358 nan 8.370 nan 0.000 0.421 146 L N 0.964 122.268 121.223 0.134 0.000 2.380 146 L HA 0.482 4.807 4.340 -0.025 0.000 0.273 146 L C -0.112 176.823 176.870 0.107 0.000 1.138 146 L CA -0.472 54.427 54.840 0.098 0.000 0.832 146 L CB 1.007 43.111 42.059 0.076 0.000 1.124 146 L HN 0.085 nan 8.230 nan 0.000 0.454 147 V N 2.206 122.183 119.914 0.105 0.000 2.709 147 V HA 0.540 4.646 4.120 -0.025 0.000 0.308 147 V C -0.338 175.809 176.094 0.088 0.000 1.062 147 V CA -0.402 61.962 62.300 0.107 0.000 0.901 147 V CB 2.178 34.091 31.823 0.149 0.000 1.003 147 V HN 0.872 nan 8.190 nan 0.000 0.425 148 S N 3.850 119.576 115.700 0.044 0.000 2.627 148 S HA 0.750 5.205 4.470 -0.025 0.000 0.283 148 S C -0.878 173.723 174.600 0.002 0.000 1.127 148 S CA -0.609 57.611 58.200 0.034 0.000 0.863 148 S CB 2.100 65.311 63.200 0.019 0.000 1.121 148 S HN 0.555 nan 8.310 nan 0.000 0.479 149 I N 2.387 122.963 120.570 0.009 0.000 2.495 149 I HA 0.273 4.428 4.170 -0.025 0.000 0.277 149 I C -2.119 173.993 176.117 -0.009 0.000 1.045 149 I CA -2.142 59.160 61.300 0.003 0.000 1.135 149 I CB 1.937 39.948 38.000 0.017 0.000 1.241 149 I HN 0.384 nan 8.210 nan 0.000 0.469 150 P HA -0.194 nan 4.420 nan 0.000 0.218 150 P C 0.456 177.558 177.300 -0.330 0.000 1.154 150 P CA 1.585 64.565 63.100 -0.201 0.000 0.872 150 P CB 0.040 31.595 31.700 -0.242 0.000 0.790 151 H N -1.082 118.014 119.070 0.044 0.000 2.452 151 H HA 0.542 5.097 4.556 -0.000 0.000 0.240 151 H C 0.920 176.285 175.328 0.062 0.000 1.498 151 H CA 0.063 56.141 56.048 0.051 0.000 1.142 151 H CB -0.054 29.736 29.762 0.047 0.000 1.599 151 H HN 0.131 nan 8.280 nan 0.000 0.527 152 G N 1.038 109.903 108.800 0.109 0.000 2.846 152 G HA2 0.245 4.190 3.960 -0.025 0.000 0.299 152 G HA3 0.245 4.190 3.960 -0.025 0.000 0.299 152 G C -2.705 172.256 174.900 0.102 0.000 1.242 152 G CA -1.034 44.138 45.100 0.121 0.000 0.800 152 G HN -0.026 nan 8.290 nan 0.000 0.538 153 P HA 0.097 nan 4.420 nan 0.000 0.267 153 P C -0.686 176.639 177.300 0.042 0.000 1.200 153 P CA 0.002 63.151 63.100 0.082 0.000 0.772 153 P CB 0.824 32.570 31.700 0.077 0.000 0.855 154 N N 2.289 121.006 118.700 0.028 0.000 3.178 154 N HA 0.238 4.963 4.740 -0.025 0.000 0.300 154 N C -0.435 175.078 175.510 0.005 0.000 1.242 154 N CA -0.310 52.746 53.050 0.010 0.000 1.192 154 N CB -0.778 37.713 38.487 0.006 0.000 1.463 154 N HN 0.242 nan 8.380 nan 0.000 0.539 155 V N -1.750 118.165 119.914 0.001 0.000 3.159 155 V HA 0.737 4.842 4.120 -0.025 0.000 0.308 155 V C -0.295 175.791 176.094 -0.012 0.000 1.190 155 V CA -0.787 61.505 62.300 -0.015 0.000 1.037 155 V CB 1.850 33.651 31.823 -0.037 0.000 1.060 155 V HN 0.110 nan 8.190 nan 0.000 0.437 156 T N 1.456 115.997 114.554 -0.022 0.000 2.881 156 T HA 0.750 5.085 4.350 -0.025 0.000 0.290 156 T C -0.879 173.801 174.700 -0.033 0.000 1.000 156 T CA -0.392 61.703 62.100 -0.008 0.000 0.978 156 T CB 1.621 70.490 68.868 0.003 0.000 0.997 156 T HN 0.823 nan 8.240 nan 0.000 0.443 157 V N 2.747 122.644 119.914 -0.028 0.000 2.823 157 V HA 0.564 4.669 4.120 -0.025 0.000 0.312 157 V C 0.005 176.087 176.094 -0.020 0.000 1.072 157 V CA -1.179 61.075 62.300 -0.076 0.000 0.937 157 V CB 2.191 33.889 31.823 -0.209 0.000 1.013 157 V HN 0.749 nan 8.190 nan 0.000 0.430 158 R N 2.580 123.062 120.500 -0.030 0.000 2.216 158 R HA 0.698 5.024 4.340 -0.025 0.000 0.332 158 R C -0.385 175.924 176.300 0.015 0.000 1.056 158 R CA 0.094 56.203 56.100 0.015 0.000 0.901 158 R CB 0.690 30.993 30.300 0.004 0.000 1.039 158 R HN 0.922 nan 8.270 nan 0.000 0.456 159 A N 4.130 127.006 122.820 0.094 0.000 2.430 159 A HA 0.450 4.755 4.320 -0.025 0.000 0.300 159 A C -0.991 176.723 177.584 0.217 0.000 1.124 159 A CA -1.079 51.039 52.037 0.135 0.000 0.766 159 A CB 1.260 20.399 19.000 0.232 0.000 1.328 159 A HN 0.774 nan 8.150 nan 0.000 0.424 160 N N 0.175 119.007 118.700 0.221 0.000 2.508 160 N HA 0.409 5.134 4.740 -0.025 0.000 0.264 160 N C -0.913 174.806 175.510 0.348 0.000 1.216 160 N CA 0.593 53.783 53.050 0.233 0.000 0.943 160 N CB 0.705 39.307 38.487 0.191 0.000 1.113 160 N HN 0.513 nan 8.380 nan 0.000 0.447 161 I N 0.719 121.454 120.570 0.274 0.000 2.512 161 I HA 0.280 4.435 4.170 -0.025 0.000 0.287 161 I C -0.444 175.772 176.117 0.165 0.000 1.069 161 I CA -0.944 60.469 61.300 0.188 0.000 1.056 161 I CB 1.939 40.038 38.000 0.165 0.000 1.229 161 I HN 0.376 nan 8.210 nan 0.000 0.429 162 A N 5.158 128.026 122.820 0.080 0.000 2.316 162 A HA 0.743 5.048 4.320 -0.025 0.000 0.311 162 A C 0.331 177.973 177.584 0.097 0.000 1.339 162 A CA -0.413 51.720 52.037 0.160 0.000 0.960 162 A CB 0.362 19.512 19.000 0.249 0.000 1.152 162 A HN 0.797 nan 8.150 nan 0.000 0.547 163 A N 4.162 127.095 122.820 0.188 0.000 2.437 163 A HA 0.506 4.811 4.320 -0.025 0.000 0.303 163 A C 0.183 177.862 177.584 0.159 0.000 1.324 163 A CA -0.325 51.821 52.037 0.182 0.000 0.983 163 A CB -0.603 18.500 19.000 0.171 0.000 1.142 163 A HN 0.773 nan 8.150 nan 0.000 0.541 164 I N 3.617 124.261 120.570 0.125 0.000 2.578 164 I HA -0.009 4.147 4.170 -0.025 0.000 0.286 164 I C 1.611 177.818 176.117 0.151 0.000 1.126 164 I CA 0.370 61.764 61.300 0.158 0.000 1.380 164 I CB 0.535 38.597 38.000 0.102 0.000 1.408 164 I HN 0.822 nan 8.210 nan 0.000 0.532 165 T N 1.375 116.014 114.554 0.141 0.000 3.040 165 T HA 0.232 4.568 4.350 -0.025 0.000 0.252 165 T C 0.525 175.279 174.700 0.089 0.000 1.064 165 T CA 0.086 62.233 62.100 0.078 0.000 1.110 165 T CB 0.233 69.135 68.868 0.057 0.000 0.921 165 T HN 0.539 nan 8.240 nan 0.000 0.480 166 E N 0.445 120.729 120.200 0.140 0.000 2.366 166 E HA 0.632 4.967 4.350 -0.025 0.000 0.278 166 E C -1.331 175.387 176.600 0.196 0.000 0.923 166 E CA -0.670 55.818 56.400 0.146 0.000 0.761 166 E CB 2.530 32.286 29.700 0.094 0.000 1.231 166 E HN 0.400 nan 8.360 nan 0.000 0.443 167 S N 1.271 117.102 115.700 0.219 0.000 2.615 167 S HA 0.658 5.113 4.470 -0.025 0.000 0.268 167 S C -2.092 172.640 174.600 0.221 0.000 1.146 167 S CA -1.111 57.221 58.200 0.220 0.000 0.818 167 S CB 1.818 65.138 63.200 0.201 0.000 1.111 167 S HN 0.520 nan 8.310 nan 0.000 0.465 168 D N -0.180 120.338 120.400 0.198 0.000 2.977 168 D HA 0.307 4.932 4.640 -0.025 0.000 0.220 168 D C -0.755 175.670 176.300 0.208 0.000 1.267 168 D CA -0.626 53.477 54.000 0.171 0.000 0.884 168 D CB 1.064 41.916 40.800 0.087 0.000 1.667 168 D HN 0.673 nan 8.370 nan 0.000 0.536 169 K N 1.450 121.993 120.400 0.238 0.000 3.071 169 K HA -0.224 4.081 4.320 -0.025 0.000 0.265 169 K C -0.201 176.622 176.600 0.372 0.000 1.060 169 K CA 0.683 57.139 56.287 0.283 0.000 0.767 169 K CB -1.902 30.748 32.500 0.250 0.000 1.241 169 K HN 0.539 nan 8.250 nan 0.000 0.486 170 F N 0.117 120.133 119.950 0.110 0.000 2.387 170 F HA 0.243 4.758 4.527 -0.021 0.000 0.278 170 F C 0.875 176.593 175.800 -0.136 0.000 1.010 170 F CA 0.088 58.062 58.000 -0.043 0.000 1.236 170 F CB 0.148 38.944 39.000 -0.340 0.000 1.137 170 F HN -0.036 nan 8.300 nan 0.000 0.604 171 F N 1.702 121.610 119.950 -0.070 0.000 2.444 171 F HA 0.304 4.815 4.527 -0.027 0.000 0.331 171 F C 0.011 175.751 175.800 -0.101 0.000 1.167 171 F CA -0.170 57.625 58.000 -0.342 0.000 1.262 171 F CB 0.228 38.992 39.000 -0.394 0.000 1.196 171 F HN -0.259 nan 8.300 nan 0.000 0.583 172 I N 1.759 122.213 120.570 -0.194 0.000 2.406 172 I HA 0.164 4.320 4.170 -0.025 0.000 0.290 172 I C -0.361 175.552 176.117 -0.341 0.000 0.999 172 I CA -0.928 60.274 61.300 -0.163 0.000 1.124 172 I CB 1.543 39.427 38.000 -0.194 0.000 1.289 172 I HN 0.493 nan 8.210 nan 0.000 0.441 173 N N 4.297 122.603 118.700 -0.657 0.000 2.411 173 N HA 0.144 4.869 4.740 -0.025 0.000 0.265 173 N C 1.035 176.295 175.510 -0.416 0.000 1.266 173 N CA 1.768 54.308 53.050 -0.851 0.000 0.889 173 N CB 0.586 38.380 38.487 -1.155 0.000 1.069 173 N HN 0.867 nan 8.380 nan 0.000 0.476 174 G N 1.719 110.334 108.800 -0.308 0.000 2.184 174 G HA2 -0.354 3.591 3.960 -0.025 0.000 0.264 174 G HA3 -0.354 3.591 3.960 -0.025 0.000 0.264 174 G C 1.081 175.869 174.900 -0.185 0.000 0.975 174 G CA 0.976 45.954 45.100 -0.204 0.000 0.642 174 G HN 0.896 nan 8.290 nan 0.000 0.536 175 S N 0.139 115.671 115.700 -0.280 0.000 2.447 175 S HA -0.028 4.428 4.470 -0.025 0.000 0.233 175 S C 1.371 175.848 174.600 -0.205 0.000 1.006 175 S CA 1.379 59.434 58.200 -0.241 0.000 0.957 175 S CB -0.230 62.649 63.200 -0.534 0.000 0.773 175 S HN 1.691 nan 8.310 nan 0.000 0.507 176 N N 0.588 119.094 118.700 -0.323 0.000 2.800 176 N HA -0.120 4.605 4.740 -0.025 0.000 0.250 176 N C -0.480 174.723 175.510 -0.512 0.000 1.078 176 N CA 1.427 54.277 53.050 -0.334 0.000 0.804 176 N CB -1.865 36.502 38.487 -0.200 0.000 1.135 176 N HN 0.888 nan 8.380 nan 0.000 0.565 177 W N -0.958 120.106 121.300 -0.393 0.000 2.689 177 W HA 0.690 5.327 4.660 -0.038 0.000 0.340 177 W C 0.151 176.590 176.519 -0.134 0.000 1.060 177 W CA -0.704 56.423 57.345 -0.364 0.000 1.218 177 W CB 0.608 29.918 29.460 -0.250 0.000 1.410 177 W HN -0.093 nan 8.180 nan 0.000 0.528 178 E N 1.341 121.691 120.200 0.249 0.000 2.538 178 E HA 0.367 4.702 4.350 -0.025 0.000 0.207 178 E C 0.572 177.415 176.600 0.406 0.000 1.002 178 E CA 0.092 56.595 56.400 0.172 0.000 0.952 178 E CB 1.287 31.014 29.700 0.044 0.000 1.031 178 E HN 0.660 nan 8.360 nan 0.000 0.476 179 G N -0.104 109.023 108.800 0.544 0.000 2.495 179 G HA2 0.516 4.461 3.960 -0.025 0.000 0.294 179 G HA3 0.516 4.461 3.960 -0.025 0.000 0.294 179 G C -1.792 173.189 174.900 0.134 0.000 1.397 179 G CA -0.758 44.560 45.100 0.364 0.000 0.790 179 G HN 0.063 nan 8.290 nan 0.000 0.486 180 I N -0.293 120.280 120.570 0.006 0.000 2.608 180 I HA 0.675 4.830 4.170 -0.025 0.000 0.295 180 I C -1.353 174.784 176.117 0.034 0.000 1.049 180 I CA -1.283 59.950 61.300 -0.111 0.000 1.063 180 I CB 2.083 40.008 38.000 -0.125 0.000 1.248 180 I HN 0.453 nan 8.210 nan 0.000 0.424 181 L N 7.864 129.079 121.223 -0.013 0.000 2.335 181 L HA 0.597 4.922 4.340 -0.025 0.000 0.268 181 L C -0.043 176.794 176.870 -0.055 0.000 1.037 181 L CA -0.111 54.734 54.840 0.008 0.000 0.895 181 L CB 0.766 42.722 42.059 -0.172 0.000 1.266 181 L HN 0.606 nan 8.230 nan 0.000 0.439 182 G N 4.885 113.701 108.800 0.026 0.000 2.396 182 G HA2 0.331 4.276 3.960 -0.025 0.000 0.292 182 G HA3 0.331 4.276 3.960 -0.025 0.000 0.292 182 G C 0.521 175.421 174.900 0.001 0.000 1.106 182 G CA -0.370 44.737 45.100 0.011 0.000 1.055 182 G HN 0.731 nan 8.290 nan 0.000 0.424 183 L N 2.006 123.190 121.223 -0.064 0.000 2.592 183 L HA 0.220 4.545 4.340 -0.025 0.000 0.227 183 L C 1.985 178.859 176.870 0.006 0.000 1.127 183 L CA -0.158 54.624 54.840 -0.097 0.000 0.884 183 L CB -0.186 41.628 42.059 -0.410 0.000 1.065 183 L HN 0.571 nan 8.230 nan 0.000 0.457 184 A N -0.768 122.033 122.820 -0.031 0.000 2.262 184 A HA 0.320 4.626 4.320 -0.025 0.000 0.273 184 A C -0.522 176.845 177.584 -0.360 0.000 1.202 184 A CA -0.107 51.765 52.037 -0.274 0.000 0.811 184 A CB -0.001 18.890 19.000 -0.182 0.000 1.159 184 A HN 0.107 nan 8.150 nan 0.000 0.505 185 Y N -1.639 118.553 120.300 -0.181 0.000 2.326 185 Y HA 0.410 4.947 4.550 -0.023 0.000 0.324 185 Y C 1.691 177.578 175.900 -0.021 0.000 1.291 185 Y CA 0.238 58.299 58.100 -0.064 0.000 1.348 185 Y CB 0.737 39.161 38.460 -0.059 0.000 1.294 185 Y HN 0.677 nan 8.280 nan 0.000 0.525 186 A N 0.456 123.398 122.820 0.204 0.000 1.986 186 A HA -0.254 4.051 4.320 -0.025 0.000 0.220 186 A C 2.012 179.657 177.584 0.101 0.000 1.171 186 A CA 2.033 54.147 52.037 0.128 0.000 0.640 186 A CB -0.766 18.305 19.000 0.119 0.000 0.811 186 A HN 0.958 nan 8.150 nan 0.000 0.451 187 E N -0.050 120.221 120.200 0.118 0.000 2.171 187 E HA -0.201 4.134 4.350 -0.025 0.000 0.197 187 E C 1.488 178.140 176.600 0.087 0.000 0.997 187 E CA 1.585 58.043 56.400 0.097 0.000 0.810 187 E CB -0.235 29.538 29.700 0.120 0.000 0.738 187 E HN 0.862 nan 8.360 nan 0.000 0.467 188 I N -2.538 118.059 120.570 0.045 0.000 3.904 188 I HA 0.378 4.533 4.170 -0.025 0.000 0.333 188 I C 0.463 176.578 176.117 -0.003 0.000 1.361 188 I CA -0.597 60.688 61.300 -0.025 0.000 1.116 188 I CB 0.421 38.248 38.000 -0.288 0.000 1.028 188 I HN -0.135 nan 8.210 nan 0.000 0.398 189 A N 1.919 124.763 122.820 0.039 0.000 2.407 189 A HA 0.588 4.893 4.320 -0.025 0.000 0.248 189 A C 0.089 177.715 177.584 0.070 0.000 1.082 189 A CA -0.321 51.758 52.037 0.069 0.000 0.785 189 A CB 0.394 19.447 19.000 0.088 0.000 1.020 189 A HN 0.335 nan 8.150 nan 0.000 0.489 190 R N 1.982 122.536 120.500 0.091 0.000 2.474 190 R HA 0.395 4.720 4.340 -0.025 0.000 0.295 190 R C -2.247 174.099 176.300 0.076 0.000 0.980 190 R CA -2.530 53.602 56.100 0.054 0.000 0.934 190 R CB 0.766 31.071 30.300 0.007 0.000 1.101 190 R HN 0.496 nan 8.270 nan 0.000 0.469 191 P HA -0.017 nan 4.420 nan 0.000 0.231 191 P C -0.370 176.947 177.300 0.028 0.000 1.168 191 P CA 0.885 63.995 63.100 0.017 0.000 0.779 191 P CB 0.512 32.221 31.700 0.016 0.000 0.844 192 D N -1.101 119.324 120.400 0.042 0.000 2.768 192 D HA 0.003 4.628 4.640 -0.025 0.000 0.327 192 D C -0.607 175.724 176.300 0.051 0.000 1.302 192 D CA -0.404 53.621 54.000 0.042 0.000 0.897 192 D CB 0.255 41.075 40.800 0.034 0.000 1.420 192 D HN -0.224 nan 8.370 nan 0.000 0.494 193 D N -0.946 119.483 120.400 0.048 0.000 2.378 193 D HA -0.108 4.517 4.640 -0.025 0.000 0.227 193 D C 1.539 177.871 176.300 0.054 0.000 1.012 193 D CA 0.885 54.918 54.000 0.055 0.000 0.905 193 D CB -0.136 40.694 40.800 0.049 0.000 0.895 193 D HN 0.270 nan 8.370 nan 0.000 0.532 194 S N -0.571 115.158 115.700 0.048 0.000 2.489 194 S HA -0.018 4.437 4.470 -0.025 0.000 0.228 194 S C 0.852 175.485 174.600 0.055 0.000 0.995 194 S CA -0.508 57.719 58.200 0.045 0.000 0.934 194 S CB -0.450 62.772 63.200 0.037 0.000 0.771 194 S HN 0.242 nan 8.310 nan 0.000 0.522 195 L N 3.469 124.732 121.223 0.067 0.000 2.385 195 L HA 0.349 4.674 4.340 -0.025 0.000 0.285 195 L C 0.233 177.158 176.870 0.091 0.000 1.125 195 L CA -0.243 54.647 54.840 0.084 0.000 0.890 195 L CB -0.118 42.001 42.059 0.101 0.000 1.251 195 L HN 0.294 nan 8.230 nan 0.000 0.445 196 E N 6.304 126.551 120.200 0.078 0.000 2.558 196 E HA 0.039 4.374 4.350 -0.025 0.000 0.255 196 E C -2.134 174.524 176.600 0.096 0.000 0.968 196 E CA -1.262 55.182 56.400 0.074 0.000 0.939 196 E CB 0.545 30.271 29.700 0.045 0.000 0.921 196 E HN 0.430 nan 8.360 nan 0.000 0.477 197 P HA -0.039 nan 4.420 nan 0.000 0.272 197 P C -0.080 177.295 177.300 0.126 0.000 1.230 197 P CA -0.142 63.041 63.100 0.138 0.000 0.788 197 P CB 0.369 32.141 31.700 0.120 0.000 0.949 198 F N 1.873 121.836 119.950 0.022 0.000 2.065 198 F HA -0.251 4.263 4.527 -0.022 0.000 0.298 198 F C 1.973 177.731 175.800 -0.069 0.000 1.112 198 F CA 1.535 59.490 58.000 -0.076 0.000 1.212 198 F CB -0.650 38.211 39.000 -0.233 0.000 0.975 198 F HN 0.201 nan 8.300 nan 0.000 0.476 199 F N 1.392 121.276 119.950 -0.110 0.000 2.216 199 F HA -0.221 4.290 4.527 -0.027 0.000 0.300 199 F C 2.321 178.010 175.800 -0.185 0.000 1.085 199 F CA 2.029 59.918 58.000 -0.185 0.000 1.326 199 F CB -0.588 38.398 39.000 -0.024 0.000 1.027 199 F HN 0.077 nan 8.300 nan 0.000 0.497 200 D N -0.855 119.549 120.400 0.007 0.000 2.097 200 D HA -0.148 4.477 4.640 -0.025 0.000 0.197 200 D C 2.342 178.547 176.300 -0.158 0.000 0.984 200 D CA 1.664 55.658 54.000 -0.009 0.000 0.826 200 D CB -0.144 40.692 40.800 0.060 0.000 0.973 200 D HN 0.249 nan 8.370 nan 0.000 0.460 201 S N 1.176 116.734 115.700 -0.237 0.000 2.382 201 S HA -0.111 4.345 4.470 -0.025 0.000 0.228 201 S C 2.067 176.430 174.600 -0.396 0.000 1.027 201 S CA 0.329 58.365 58.200 -0.274 0.000 0.991 201 S CB -0.272 62.762 63.200 -0.276 0.000 0.823 201 S HN 0.266 nan 8.310 nan 0.000 0.469 202 L N 1.480 122.313 121.223 -0.651 0.000 1.989 202 L HA -0.129 4.196 4.340 -0.025 0.000 0.211 202 L C 2.225 178.816 176.870 -0.465 0.000 1.071 202 L CA 1.561 55.991 54.840 -0.683 0.000 0.749 202 L CB -0.457 40.995 42.059 -1.013 0.000 0.890 202 L HN 0.209 nan 8.230 nan 0.000 0.431 203 V N -0.172 119.470 119.914 -0.452 0.000 2.358 203 V HA -0.277 3.829 4.120 -0.025 0.000 0.246 203 V C 2.583 178.585 176.094 -0.155 0.000 1.047 203 V CA 1.612 63.763 62.300 -0.250 0.000 1.035 203 V CB -0.575 31.171 31.823 -0.127 0.000 0.658 203 V HN 0.404 nan 8.190 nan 0.000 0.452 204 K N -0.151 120.160 120.400 -0.147 0.000 2.057 204 K HA -0.171 4.134 4.320 -0.025 0.000 0.206 204 K C 2.167 178.691 176.600 -0.127 0.000 1.050 204 K CA 1.558 57.783 56.287 -0.103 0.000 0.935 204 K CB -0.122 32.330 32.500 -0.079 0.000 0.715 204 K HN 0.558 nan 8.250 nan 0.000 0.439 205 Q N -0.103 119.597 119.800 -0.168 0.000 2.389 205 Q HA -0.031 4.294 4.340 -0.025 0.000 0.204 205 Q C 0.893 176.771 176.000 -0.204 0.000 0.944 205 Q CA 0.724 56.427 55.803 -0.167 0.000 0.908 205 Q CB 0.524 29.164 28.738 -0.163 0.000 1.002 205 Q HN 0.316 nan 8.270 nan 0.000 0.493 206 T N -4.235 110.187 114.554 -0.220 0.000 2.773 206 T HA 0.258 4.593 4.350 -0.025 0.000 0.278 206 T C 0.144 174.713 174.700 -0.219 0.000 1.011 206 T CA -0.737 61.215 62.100 -0.247 0.000 1.014 206 T CB 0.957 69.719 68.868 -0.177 0.000 1.293 206 T HN 0.079 nan 8.240 nan 0.000 0.554 207 H N -0.611 118.432 119.070 -0.044 0.000 2.539 207 H HA 0.335 4.876 4.556 -0.025 0.000 0.269 207 H C 0.965 176.289 175.328 -0.007 0.000 0.980 207 H CA 0.065 56.100 56.048 -0.021 0.000 1.152 207 H CB 0.201 29.957 29.762 -0.010 0.000 1.407 207 H HN 0.532 nan 8.280 nan 0.000 0.564 208 V N 1.518 121.471 119.914 0.065 0.000 2.557 208 V HA 0.091 4.196 4.120 -0.025 0.000 0.301 208 V C -2.180 173.960 176.094 0.077 0.000 1.026 208 V CA -1.888 60.449 62.300 0.062 0.000 1.137 208 V CB 0.500 32.315 31.823 -0.013 0.000 0.917 208 V HN 0.021 nan 8.190 nan 0.000 0.484 209 P HA 0.056 nan 4.420 nan 0.000 0.269 209 P C -0.224 177.212 177.300 0.227 0.000 1.209 209 P CA -0.115 63.080 63.100 0.159 0.000 0.776 209 P CB 0.372 32.172 31.700 0.167 0.000 0.876 210 N N 2.579 121.415 118.700 0.227 0.000 2.814 210 N HA 0.167 4.892 4.740 -0.025 0.000 0.304 210 N C -0.515 175.199 175.510 0.341 0.000 1.211 210 N CA 0.302 53.565 53.050 0.354 0.000 1.158 210 N CB -1.308 37.331 38.487 0.253 0.000 1.458 210 N HN 0.428 nan 8.380 nan 0.000 0.519 211 L N 1.667 123.145 121.223 0.425 0.000 2.789 211 L HA 0.548 4.873 4.340 -0.025 0.000 0.258 211 L C -1.936 175.088 176.870 0.257 0.000 0.966 211 L CA -0.921 54.021 54.840 0.171 0.000 0.916 211 L CB 0.927 43.036 42.059 0.084 0.000 1.475 211 L HN 0.158 nan 8.230 nan 0.000 0.418 212 F N 0.610 120.511 119.950 -0.082 0.000 2.654 212 F HA 0.862 5.373 4.527 -0.026 0.000 0.308 212 F C -1.353 174.365 175.800 -0.138 0.000 1.108 212 F CA -0.665 57.271 58.000 -0.105 0.000 0.957 212 F CB 1.698 40.559 39.000 -0.232 0.000 1.309 212 F HN 0.294 nan 8.300 nan 0.000 0.446 213 S N 2.170 117.913 115.700 0.072 0.000 2.536 213 S HA 0.825 5.280 4.470 -0.025 0.000 0.298 213 S C -1.685 172.961 174.600 0.076 0.000 1.083 213 S CA -0.579 57.549 58.200 -0.119 0.000 0.995 213 S CB 1.835 64.908 63.200 -0.212 0.000 1.058 213 S HN 0.603 nan 8.310 nan 0.000 0.488 214 L N 2.564 123.791 121.223 0.005 0.000 2.404 214 L HA 0.465 4.790 4.340 -0.025 0.000 0.272 214 L C -0.453 176.491 176.870 0.123 0.000 0.980 214 L CA -0.023 54.861 54.840 0.073 0.000 0.836 214 L CB 1.650 43.753 42.059 0.073 0.000 1.238 214 L HN 0.704 nan 8.230 nan 0.000 0.408 215 Q N 4.188 124.077 119.800 0.148 0.000 2.456 215 Q HA 0.426 4.751 4.340 -0.025 0.000 0.252 215 Q C -1.520 174.453 176.000 -0.045 0.000 1.042 215 Q CA -0.822 55.071 55.803 0.150 0.000 0.766 215 Q CB 1.022 29.836 28.738 0.127 0.000 1.196 215 Q HN 0.397 nan 8.270 nan 0.000 0.504 216 L N 3.727 124.881 121.223 -0.115 0.000 2.260 216 L HA 0.240 4.565 4.340 -0.025 0.000 0.289 216 L C 0.436 177.270 176.870 -0.060 0.000 1.057 216 L CA 0.019 54.667 54.840 -0.318 0.000 0.811 216 L CB 0.990 42.767 42.059 -0.469 0.000 1.184 216 L HN 0.805 nan 8.230 nan 0.000 0.429 217 c N 1.790 120.404 118.600 0.024 0.000 2.780 217 c HA 0.504 5.060 4.570 -0.025 0.000 0.267 217 c C 1.556 175.720 174.090 0.123 0.000 1.266 217 c CA 0.250 56.626 56.329 0.078 0.000 1.709 217 c CB -1.068 41.475 42.510 0.054 0.000 1.975 217 c HN 1.101 nan 8.230 nan 0.000 0.582 218 G N 1.077 110.028 108.800 0.250 0.000 2.539 218 G HA2 0.145 4.090 3.960 -0.025 0.000 0.256 218 G HA3 0.145 4.090 3.960 -0.025 0.000 0.256 218 G C -0.188 174.769 174.900 0.095 0.000 1.233 218 G CA 0.090 45.300 45.100 0.183 0.000 0.936 218 G HN 1.045 nan 8.290 nan 0.000 0.571 227 E N 1.571 121.761 120.200 -0.016 0.000 2.434 227 E HA -0.327 4.008 4.350 -0.025 0.000 0.245 227 E C 0.875 177.463 176.600 -0.019 0.000 1.097 227 E CA 2.474 58.863 56.400 -0.018 0.000 1.123 227 E CB -0.448 29.243 29.700 -0.016 0.000 0.977 227 E HN 1.155 nan 8.360 nan 0.000 0.480 228 V N 0.947 120.851 119.914 -0.017 0.000 2.607 228 V HA 0.358 4.463 4.120 -0.025 0.000 0.289 228 V C 0.462 176.548 176.094 -0.014 0.000 1.053 228 V CA -0.151 62.138 62.300 -0.018 0.000 0.996 228 V CB 0.812 32.626 31.823 -0.015 0.000 0.995 228 V HN 0.201 nan 8.190 nan 0.000 0.476 229 L N 3.729 124.942 121.223 -0.015 0.000 2.483 229 L HA 0.435 4.760 4.340 -0.025 0.000 0.276 229 L C 1.170 178.036 176.870 -0.008 0.000 1.213 229 L CA 0.272 55.106 54.840 -0.010 0.000 0.843 229 L CB 0.773 42.825 42.059 -0.012 0.000 1.107 229 L HN 0.927 nan 8.230 nan 0.000 0.487 230 A N 2.751 125.569 122.820 -0.002 0.000 2.462 230 A HA 0.252 4.557 4.320 -0.025 0.000 0.243 230 A C 0.278 177.852 177.584 -0.017 0.000 1.076 230 A CA -0.194 51.842 52.037 -0.002 0.000 0.773 230 A CB 0.151 19.159 19.000 0.013 0.000 1.010 230 A HN 0.665 nan 8.150 nan 0.000 0.493 231 S N 0.087 115.777 115.700 -0.016 0.000 2.523 231 S HA 0.450 4.905 4.470 -0.025 0.000 0.275 231 S C 0.244 174.818 174.600 -0.043 0.000 1.281 231 S CA -0.201 57.981 58.200 -0.030 0.000 1.050 231 S CB 0.631 63.821 63.200 -0.017 0.000 0.937 231 S HN 1.191 nan 8.310 nan 0.000 0.492 232 V N 1.023 120.880 119.914 -0.095 0.000 2.919 232 V HA 1.079 5.185 4.120 -0.025 0.000 0.316 232 V C 0.303 176.392 176.094 -0.008 0.000 1.077 232 V CA -0.709 61.550 62.300 -0.068 0.000 0.977 232 V CB 1.510 33.208 31.823 -0.208 0.000 1.039 232 V HN 0.846 nan 8.190 nan 0.000 0.441 233 G N -0.536 108.347 108.800 0.138 0.000 2.680 233 G HA2 0.935 4.880 3.960 -0.025 0.000 0.290 233 G HA3 0.935 4.880 3.960 -0.025 0.000 0.290 233 G C -0.465 174.556 174.900 0.201 0.000 1.355 233 G CA -0.401 44.776 45.100 0.127 0.000 0.903 233 G HN 1.671 nan 8.290 nan 0.000 0.474 234 G N -1.300 107.547 108.800 0.077 0.000 2.441 234 G HA2 0.579 4.525 3.960 -0.025 0.000 0.294 234 G HA3 0.579 4.525 3.960 -0.025 0.000 0.294 234 G C -1.363 173.518 174.900 -0.032 0.000 1.393 234 G CA -0.225 44.861 45.100 -0.025 0.000 0.796 234 G HN 1.102 nan 8.290 nan 0.000 0.494 235 S N -0.285 115.394 115.700 -0.035 0.000 2.538 235 S HA 0.659 5.115 4.470 -0.025 0.000 0.288 235 S C -0.500 174.112 174.600 0.019 0.000 1.108 235 S CA -0.524 57.677 58.200 0.002 0.000 0.971 235 S CB 1.725 64.937 63.200 0.021 0.000 1.041 235 S HN 0.752 nan 8.310 nan 0.000 0.483 236 M N 4.441 124.055 119.600 0.024 0.000 2.043 236 M HA 0.513 4.979 4.480 -0.025 0.000 0.322 236 M C -1.747 174.600 176.300 0.079 0.000 0.962 236 M CA -0.471 54.848 55.300 0.032 0.000 0.927 236 M CB 0.077 32.657 32.600 -0.032 0.000 1.466 236 M HN 0.590 nan 8.290 nan 0.000 0.412 237 I N 6.555 127.186 120.570 0.101 0.000 2.291 237 I HA 0.286 4.441 4.170 -0.025 0.000 0.290 237 I C -0.434 175.749 176.117 0.110 0.000 1.050 237 I CA -0.447 60.891 61.300 0.064 0.000 1.245 237 I CB 0.656 38.616 38.000 -0.067 0.000 1.405 237 I HN 0.690 nan 8.210 nan 0.000 0.478 238 I N 5.451 126.137 120.570 0.193 0.000 2.365 238 I HA 0.300 4.456 4.170 -0.025 0.000 0.291 238 I C 1.234 177.545 176.117 0.324 0.000 1.004 238 I CA 0.145 61.631 61.300 0.310 0.000 1.311 238 I CB 1.287 39.465 38.000 0.296 0.000 1.401 238 I HN 0.875 nan 8.210 nan 0.000 0.491 239 G N 3.869 112.892 108.800 0.371 0.000 2.143 239 G HA2 -0.067 3.879 3.960 -0.025 0.000 0.249 239 G HA3 -0.067 3.879 3.960 -0.025 0.000 0.249 239 G C 0.221 175.303 174.900 0.303 0.000 0.981 239 G CA -0.099 45.203 45.100 0.336 0.000 0.665 239 G HN 1.255 nan 8.290 nan 0.000 0.528 240 G N -1.374 107.470 108.800 0.074 0.000 2.430 240 G HA2 0.584 4.529 3.960 -0.025 0.000 0.300 240 G HA3 0.584 4.529 3.960 -0.025 0.000 0.300 240 G C -1.472 173.214 174.900 -0.357 0.000 1.330 240 G CA -0.451 44.586 45.100 -0.105 0.000 0.813 240 G HN 0.782 nan 8.290 nan 0.000 0.487 241 I N 1.120 121.547 120.570 -0.239 0.000 2.418 241 I HA 0.297 4.452 4.170 -0.025 0.000 0.287 241 I C -1.283 174.855 176.117 0.034 0.000 1.008 241 I CA -0.641 60.629 61.300 -0.050 0.000 1.104 241 I CB 2.107 40.132 38.000 0.041 0.000 1.264 241 I HN 0.348 nan 8.210 nan 0.000 0.438 242 D N 5.698 126.125 120.400 0.045 0.000 2.396 242 D HA 0.157 4.782 4.640 -0.025 0.000 0.225 242 D C 1.139 177.489 176.300 0.083 0.000 1.121 242 D CA -0.052 54.017 54.000 0.116 0.000 0.853 242 D CB 0.670 41.477 40.800 0.011 0.000 1.043 242 D HN 0.486 nan 8.370 nan 0.000 0.500 243 H N 1.653 120.768 119.070 0.075 0.000 2.489 243 H HA -0.110 4.431 4.556 -0.025 0.000 0.293 243 H C 1.760 176.878 175.328 -0.351 0.000 1.066 243 H CA 1.336 57.279 56.048 -0.174 0.000 1.305 243 H CB 0.407 30.090 29.762 -0.132 0.000 1.386 243 H HN 0.412 nan 8.280 nan 0.000 0.551 244 S N 0.518 116.172 115.700 -0.076 0.000 2.515 244 S HA -0.055 4.400 4.470 -0.025 0.000 0.231 244 S C 1.879 176.374 174.600 -0.176 0.000 0.987 244 S CA 0.308 58.440 58.200 -0.115 0.000 0.936 244 S CB -0.200 62.974 63.200 -0.042 0.000 0.766 244 S HN 0.078 nan 8.310 nan 0.000 0.528 245 L N 0.811 121.874 121.223 -0.267 0.000 2.492 245 L HA 0.336 4.661 4.340 -0.025 0.000 0.223 245 L C 0.403 177.107 176.870 -0.277 0.000 1.132 245 L CA 0.354 54.965 54.840 -0.381 0.000 0.850 245 L CB -1.036 40.544 42.059 -0.799 0.000 0.966 245 L HN 0.692 nan 8.230 nan 0.000 0.454 246 Y N -4.701 115.419 120.300 -0.300 0.000 2.644 246 Y HA 0.718 5.251 4.550 -0.028 0.000 0.338 246 Y C -0.370 175.515 175.900 -0.025 0.000 1.119 246 Y CA -1.513 56.522 58.100 -0.108 0.000 1.060 246 Y CB 1.027 39.492 38.460 0.009 0.000 1.294 246 Y HN -0.340 nan 8.280 nan 0.000 0.472 247 T N 1.274 115.923 114.554 0.158 0.000 2.893 247 T HA 0.652 4.987 4.350 -0.025 0.000 0.293 247 T C -0.018 174.798 174.700 0.194 0.000 1.027 247 T CA 0.454 62.591 62.100 0.062 0.000 0.988 247 T CB 0.927 69.826 68.868 0.052 0.000 1.043 247 T HN 1.774 nan 8.240 nan 0.000 0.461 248 G N 2.656 111.538 108.800 0.137 0.000 2.584 248 G HA2 -0.141 3.804 3.960 -0.025 0.000 0.229 248 G HA3 -0.141 3.804 3.960 -0.025 0.000 0.229 248 G C -0.346 174.705 174.900 0.253 0.000 1.320 248 G CA -0.271 44.935 45.100 0.177 0.000 0.891 248 G HN 0.925 nan 8.290 nan 0.000 0.573 249 S N -0.505 115.333 115.700 0.229 0.000 2.578 249 S HA 0.661 5.116 4.470 -0.025 0.000 0.283 249 S C 0.355 174.971 174.600 0.025 0.000 1.195 249 S CA -0.548 57.732 58.200 0.134 0.000 1.050 249 S CB 1.465 64.697 63.200 0.053 0.000 1.012 249 S HN 0.637 nan 8.310 nan 0.000 0.511 250 L N 2.498 123.587 121.223 -0.224 0.000 2.265 250 L HA 0.349 4.674 4.340 -0.025 0.000 0.288 250 L C -1.184 175.246 176.870 -0.734 0.000 1.058 250 L CA -0.287 54.253 54.840 -0.500 0.000 0.809 250 L CB 0.446 42.122 42.059 -0.639 0.000 1.179 250 L HN 0.660 nan 8.230 nan 0.000 0.429 251 W N 3.235 124.103 121.300 -0.720 0.000 2.478 251 W HA 0.430 5.074 4.660 -0.027 0.000 0.318 251 W C -0.623 175.267 176.519 -1.049 0.000 1.062 251 W CA -0.208 56.560 57.345 -0.962 0.000 1.210 251 W CB 1.017 29.537 29.460 -1.566 0.000 1.325 251 W HN 0.225 nan 8.180 nan 0.000 0.496 252 Y N 1.445 121.534 120.300 -0.351 0.000 2.387 252 Y HA 0.519 5.055 4.550 -0.024 0.000 0.336 252 Y C 0.556 176.632 175.900 0.294 0.000 1.067 252 Y CA -0.905 57.161 58.100 -0.058 0.000 1.114 252 Y CB 2.026 40.423 38.460 -0.106 0.000 1.208 252 Y HN 0.157 nan 8.280 nan 0.000 0.458 253 T N 5.360 120.236 114.554 0.537 0.000 2.856 253 T HA 0.467 4.802 4.350 -0.025 0.000 0.283 253 T C -2.824 172.038 174.700 0.271 0.000 1.008 253 T CA -2.567 59.810 62.100 0.462 0.000 0.997 253 T CB 0.990 70.092 68.868 0.389 0.000 0.992 253 T HN 0.330 nan 8.240 nan 0.000 0.454 254 P HA 0.273 nan 4.420 nan 0.000 0.271 254 P C -0.475 176.912 177.300 0.145 0.000 1.218 254 P CA -0.289 62.899 63.100 0.146 0.000 0.780 254 P CB 0.665 32.434 31.700 0.116 0.000 0.901 255 I N 3.583 124.236 120.570 0.139 0.000 2.308 255 I HA 0.136 4.291 4.170 -0.025 0.000 0.293 255 I C 2.188 178.386 176.117 0.134 0.000 1.078 255 I CA -0.172 61.231 61.300 0.173 0.000 1.292 255 I CB 0.389 38.514 38.000 0.208 0.000 1.423 255 I HN 0.448 nan 8.210 nan 0.000 0.493 256 R N 5.646 126.238 120.500 0.155 0.000 2.091 256 R HA -0.053 4.272 4.340 -0.025 0.000 0.238 256 R C 0.817 177.179 176.300 0.104 0.000 1.136 256 R CA 1.464 57.642 56.100 0.130 0.000 0.959 256 R CB 0.262 30.657 30.300 0.159 0.000 0.856 256 R HN 0.577 nan 8.270 nan 0.000 0.437 257 R N -0.225 120.374 120.500 0.166 0.000 2.604 257 R HA 0.114 4.439 4.340 -0.025 0.000 0.270 257 R C -1.502 174.880 176.300 0.137 0.000 1.052 257 R CA -0.504 55.647 56.100 0.086 0.000 0.902 257 R CB 1.652 31.943 30.300 -0.015 0.000 1.233 257 R HN 0.084 nan 8.270 nan 0.000 0.455 258 E N 4.736 124.845 120.200 -0.151 0.000 1.892 258 E HA 0.068 4.403 4.350 -0.025 0.000 0.271 258 E C -0.246 176.230 176.600 -0.207 0.000 1.146 258 E CA -0.040 55.989 56.400 -0.617 0.000 1.096 258 E CB 0.252 29.322 29.700 -1.050 0.000 1.155 258 E HN 0.475 nan 8.360 nan 0.000 0.458 259 W N 0.979 122.198 121.300 -0.135 0.000 4.559 259 W HA 0.190 4.836 4.660 -0.022 0.000 0.172 259 W C -0.185 176.321 176.519 -0.023 0.000 3.305 259 W CA -0.223 57.099 57.345 -0.038 0.000 1.529 259 W CB -0.467 28.960 29.460 -0.055 0.000 1.951 259 W HN -0.018 nan 8.180 nan 0.000 0.514 260 Y N 0.414 120.440 120.300 -0.456 0.000 2.408 260 Y HA 0.342 4.876 4.550 -0.026 0.000 0.324 260 Y C -0.238 175.548 175.900 -0.190 0.000 1.302 260 Y CA -0.614 57.225 58.100 -0.435 0.000 1.384 260 Y CB 0.272 38.285 38.460 -0.745 0.000 1.367 260 Y HN -0.168 nan 8.280 nan 0.000 0.525 261 Y N 1.105 121.569 120.300 0.274 0.000 2.568 261 Y HA 0.097 4.633 4.550 -0.023 0.000 0.338 261 Y C 0.425 176.442 175.900 0.195 0.000 1.245 261 Y CA -0.276 58.006 58.100 0.304 0.000 1.667 261 Y CB -0.254 38.406 38.460 0.333 0.000 1.568 261 Y HN 0.412 nan 8.280 nan 0.000 0.471 262 E N 2.850 123.214 120.200 0.274 0.000 2.313 262 E HA 0.458 4.793 4.350 -0.025 0.000 0.276 262 E C -0.744 175.988 176.600 0.219 0.000 1.031 262 E CA -0.502 56.036 56.400 0.231 0.000 0.857 262 E CB 0.838 30.763 29.700 0.375 0.000 1.040 262 E HN 0.415 nan 8.360 nan 0.000 0.408 263 V N 1.407 121.419 119.914 0.164 0.000 3.156 263 V HA 0.640 4.745 4.120 -0.025 0.000 0.311 263 V C -0.498 175.657 176.094 0.102 0.000 1.208 263 V CA -1.045 61.336 62.300 0.135 0.000 1.063 263 V CB 1.608 33.503 31.823 0.120 0.000 1.098 263 V HN 0.632 nan 8.190 nan 0.000 0.452 264 I N 1.322 121.936 120.570 0.074 0.000 2.447 264 I HA 0.491 4.647 4.170 -0.025 0.000 0.287 264 I C -0.867 175.256 176.117 0.011 0.000 1.023 264 I CA -0.414 60.922 61.300 0.060 0.000 1.083 264 I CB 1.894 39.937 38.000 0.072 0.000 1.245 264 I HN 0.498 nan 8.210 nan 0.000 0.434 265 I N 6.782 127.364 120.570 0.021 0.000 2.325 265 I HA 0.114 4.269 4.170 -0.025 0.000 0.291 265 I C 1.215 177.373 176.117 0.069 0.000 1.019 265 I CA -0.324 60.957 61.300 -0.032 0.000 1.302 265 I CB 1.568 39.535 38.000 -0.056 0.000 1.401 265 I HN 0.485 nan 8.210 nan 0.000 0.485 266 V N 3.390 123.316 119.914 0.020 0.000 3.471 266 V HA 0.300 4.405 4.120 -0.025 0.000 0.258 266 V C 0.466 176.624 176.094 0.106 0.000 1.192 266 V CA 0.393 62.741 62.300 0.080 0.000 1.116 266 V CB -0.658 31.179 31.823 0.023 0.000 0.792 266 V HN 0.975 nan 8.190 nan 0.000 0.459 267 R N -0.399 120.052 120.500 -0.081 0.000 2.825 267 R HA 0.710 5.036 4.340 -0.025 0.000 0.274 267 R C -1.707 174.337 176.300 -0.428 0.000 1.026 267 R CA -0.077 55.877 56.100 -0.244 0.000 0.867 267 R CB 1.819 31.958 30.300 -0.268 0.000 1.268 267 R HN 0.605 nan 8.270 nan 0.000 0.491 268 V N -0.323 119.266 119.914 -0.541 0.000 2.888 268 V HA 0.764 4.869 4.120 -0.025 0.000 0.309 268 V C -1.529 174.463 176.094 -0.170 0.000 1.114 268 V CA -0.311 61.785 62.300 -0.341 0.000 0.940 268 V CB 2.209 33.721 31.823 -0.518 0.000 1.021 268 V HN 1.007 nan 8.190 nan 0.000 0.426 269 E N 6.097 126.258 120.200 -0.065 0.000 2.343 269 E HA 0.641 4.976 4.350 -0.025 0.000 0.270 269 E C -1.544 175.043 176.600 -0.022 0.000 0.895 269 E CA -1.129 55.251 56.400 -0.034 0.000 0.767 269 E CB 2.703 32.402 29.700 -0.003 0.000 1.248 269 E HN 0.537 nan 8.360 nan 0.000 0.440 270 I N 2.263 122.828 120.570 -0.008 0.000 2.339 270 I HA 0.197 4.352 4.170 -0.025 0.000 0.290 270 I C -0.029 176.112 176.117 0.041 0.000 0.994 270 I CA -1.111 60.199 61.300 0.017 0.000 1.191 270 I CB 0.268 38.273 38.000 0.009 0.000 1.343 270 I HN 0.630 nan 8.210 nan 0.000 0.458 271 N N 5.235 123.976 118.700 0.069 0.000 2.686 271 N HA -0.210 4.515 4.740 -0.025 0.000 0.261 271 N C 1.274 176.813 175.510 0.047 0.000 1.001 271 N CA 1.285 54.380 53.050 0.074 0.000 0.764 271 N CB -0.699 37.843 38.487 0.092 0.000 0.898 271 N HN 1.104 nan 8.380 nan 0.000 0.544 272 G N -1.250 107.570 108.800 0.033 0.000 2.257 272 G HA2 -0.358 3.587 3.960 -0.025 0.000 0.267 272 G HA3 -0.358 3.587 3.960 -0.025 0.000 0.267 272 G C -0.109 174.796 174.900 0.009 0.000 0.984 272 G CA 0.686 45.799 45.100 0.023 0.000 0.626 272 G HN 0.505 nan 8.290 nan 0.000 0.540 273 Q N 1.181 120.986 119.800 0.008 0.000 2.296 273 Q HA 0.404 4.730 4.340 -0.025 0.000 0.257 273 Q C -0.233 175.756 176.000 -0.019 0.000 0.942 273 Q CA -0.499 55.301 55.803 -0.005 0.000 0.939 273 Q CB 1.447 30.186 28.738 0.002 0.000 1.198 273 Q HN 0.452 nan 8.270 nan 0.000 0.429 274 D N 2.259 122.639 120.400 -0.035 0.000 2.455 274 D HA -0.033 4.593 4.640 -0.025 0.000 0.241 274 D C 0.755 177.049 176.300 -0.011 0.000 1.138 274 D CA 0.131 54.104 54.000 -0.046 0.000 0.877 274 D CB 0.857 41.618 40.800 -0.066 0.000 1.187 274 D HN 0.500 nan 8.370 nan 0.000 0.451 275 L N 3.046 124.281 121.223 0.019 0.000 2.465 275 L HA -0.025 4.300 4.340 -0.025 0.000 0.224 275 L C 1.167 178.074 176.870 0.062 0.000 1.145 275 L CA 0.285 55.159 54.840 0.057 0.000 0.834 275 L CB -0.384 41.749 42.059 0.124 0.000 0.944 275 L HN 0.606 nan 8.230 nan 0.000 0.451 276 K N 0.052 120.485 120.400 0.056 0.000 3.035 276 K HA -0.208 4.097 4.320 -0.025 0.000 0.262 276 K C -0.067 176.526 176.600 -0.011 0.000 1.024 276 K CA 0.664 56.961 56.287 0.016 0.000 0.748 276 K CB -1.474 31.020 32.500 -0.011 0.000 1.247 276 K HN 0.342 nan 8.250 nan 0.000 0.482 277 M N 0.482 120.076 119.600 -0.011 0.000 2.444 277 M HA 0.150 4.615 4.480 -0.025 0.000 0.319 277 M C 0.493 176.612 176.300 -0.301 0.000 1.183 277 M CA -0.750 54.440 55.300 -0.184 0.000 1.032 277 M CB 0.848 33.270 32.600 -0.296 0.000 1.569 277 M HN 0.017 nan 8.290 nan 0.000 0.468 278 D N 0.628 120.862 120.400 -0.277 0.000 2.455 278 D HA -0.042 4.583 4.640 -0.025 0.000 0.241 278 D C 0.839 176.914 176.300 -0.375 0.000 1.138 278 D CA 0.120 53.977 54.000 -0.239 0.000 0.877 278 D CB 1.169 41.860 40.800 -0.181 0.000 1.187 278 D HN 0.717 nan 8.370 nan 0.000 0.451 279 c N 4.566 123.024 118.600 -0.238 0.000 2.385 279 c HA -0.204 4.351 4.570 -0.025 0.000 0.275 279 c C 2.370 176.358 174.090 -0.169 0.000 1.199 279 c CA 1.045 57.271 56.329 -0.172 0.000 1.782 279 c CB -0.671 41.825 42.510 -0.024 0.000 2.068 279 c HN 0.708 nan 8.230 nan 0.000 0.471 280 K N -0.036 120.290 120.400 -0.123 0.000 2.211 280 K HA -0.141 4.165 4.320 -0.025 0.000 0.204 280 K C 1.836 178.408 176.600 -0.046 0.000 1.047 280 K CA 1.228 57.488 56.287 -0.045 0.000 0.935 280 K CB -0.229 32.255 32.500 -0.028 0.000 0.728 280 K HN 0.605 nan 8.250 nan 0.000 0.452 281 E N 0.185 120.259 120.200 -0.211 0.000 2.204 281 E HA -0.157 4.179 4.350 -0.025 0.000 0.194 281 E C 1.764 178.348 176.600 -0.026 0.000 0.989 281 E CA 1.113 57.410 56.400 -0.171 0.000 0.824 281 E CB -0.142 29.378 29.700 -0.301 0.000 0.756 281 E HN 0.427 nan 8.360 nan 0.000 0.477 282 Y N 1.017 121.342 120.300 0.042 0.000 2.421 282 Y HA -0.024 4.511 4.550 -0.024 0.000 0.292 282 Y C 1.382 177.313 175.900 0.052 0.000 1.136 282 Y CA 0.597 58.717 58.100 0.033 0.000 1.255 282 Y CB -0.111 38.349 38.460 -0.000 0.000 0.991 282 Y HN 0.061 nan 8.280 nan 0.000 0.552 283 N N -1.259 117.559 118.700 0.197 0.000 2.351 283 N HA -0.047 4.678 4.740 -0.025 0.000 0.254 283 N C -0.667 174.943 175.510 0.167 0.000 1.241 283 N CA -0.221 52.920 53.050 0.152 0.000 0.883 283 N CB 0.007 38.572 38.487 0.130 0.000 1.202 283 N HN 0.114 nan 8.380 nan 0.000 0.512 284 Y N 3.247 123.569 120.300 0.037 0.000 2.828 284 Y HA -0.072 4.464 4.550 -0.025 0.000 0.359 284 Y C 1.074 176.995 175.900 0.035 0.000 1.258 284 Y CA 0.647 58.762 58.100 0.024 0.000 1.652 284 Y CB -0.347 38.119 38.460 0.011 0.000 1.232 284 Y HN 0.263 nan 8.280 nan 0.000 0.513 285 D N 1.978 122.269 120.400 -0.182 0.000 3.188 285 D HA -0.199 4.427 4.640 -0.025 0.000 0.235 285 D C -0.869 175.431 176.300 -0.001 0.000 0.891 285 D CA 1.935 55.807 54.000 -0.212 0.000 2.051 285 D CB -1.166 39.445 40.800 -0.314 0.000 1.262 285 D HN 0.731 nan 8.370 nan 0.000 0.592 286 K N -1.105 119.299 120.400 0.006 0.000 2.870 286 K HA 0.645 4.950 4.320 -0.025 0.000 0.290 286 K C -1.737 174.869 176.600 0.010 0.000 1.070 286 K CA -0.730 55.591 56.287 0.057 0.000 0.843 286 K CB 1.001 33.550 32.500 0.081 0.000 1.475 286 K HN 0.052 nan 8.250 nan 0.000 0.359 287 S N 0.893 116.612 115.700 0.031 0.000 2.532 287 S HA 0.716 5.172 4.470 -0.025 0.000 0.299 287 S C -0.655 173.949 174.600 0.005 0.000 1.105 287 S CA -0.834 57.374 58.200 0.013 0.000 1.018 287 S CB 0.666 63.893 63.200 0.044 0.000 1.021 287 S HN 0.583 nan 8.310 nan 0.000 0.483 288 I N -0.799 119.757 120.570 -0.023 0.000 3.042 288 I HA 0.793 4.948 4.170 -0.025 0.000 0.310 288 I C -1.315 174.855 176.117 0.088 0.000 1.117 288 I CA -1.286 60.027 61.300 0.022 0.000 1.003 288 I CB 1.887 39.829 38.000 -0.097 0.000 1.228 288 I HN 0.267 nan 8.210 nan 0.000 0.443 289 V N 2.673 122.699 119.914 0.187 0.000 2.333 289 V HA 0.402 4.507 4.120 -0.025 0.000 0.274 289 V C -0.952 175.299 176.094 0.262 0.000 1.028 289 V CA 0.079 62.505 62.300 0.210 0.000 0.851 289 V CB 0.743 32.666 31.823 0.166 0.000 1.000 289 V HN 0.753 nan 8.190 nan 0.000 0.456 290 D N 2.999 123.507 120.400 0.179 0.000 2.473 290 D HA 0.245 4.870 4.640 -0.025 0.000 0.253 290 D C 1.079 177.442 176.300 0.105 0.000 1.233 290 D CA -0.076 54.011 54.000 0.144 0.000 0.908 290 D CB 2.014 42.867 40.800 0.088 0.000 1.170 290 D HN 0.447 nan 8.370 nan 0.000 0.558 291 S N 1.503 117.250 115.700 0.080 0.000 2.474 291 S HA -0.010 4.446 4.470 -0.025 0.000 0.235 291 S C 1.868 176.494 174.600 0.043 0.000 0.997 291 S CA 0.637 58.866 58.200 0.048 0.000 0.949 291 S CB -0.040 63.139 63.200 -0.034 0.000 0.766 291 S HN 0.428 nan 8.310 nan 0.000 0.517 292 G N 0.459 109.267 108.800 0.012 0.000 2.848 292 G HA2 0.269 4.214 3.960 -0.025 0.000 0.208 292 G HA3 0.269 4.214 3.960 -0.025 0.000 0.208 292 G C 0.118 175.018 174.900 -0.001 0.000 1.152 292 G CA 0.174 45.259 45.100 -0.025 0.000 0.789 292 G HN 0.492 nan 8.290 nan 0.000 0.531 293 T N -0.365 114.209 114.554 0.032 0.000 2.841 293 T HA 0.388 4.723 4.350 -0.025 0.000 0.283 293 T C 1.135 175.870 174.700 0.057 0.000 1.000 293 T CA -0.421 61.698 62.100 0.032 0.000 0.977 293 T CB 2.079 70.959 68.868 0.019 0.000 0.979 293 T HN -0.052 nan 8.240 nan 0.000 0.446 294 T N 2.702 117.287 114.554 0.051 0.000 2.770 294 T HA 0.021 4.356 4.350 -0.025 0.000 0.258 294 T C 0.974 175.705 174.700 0.053 0.000 1.039 294 T CA 0.961 63.099 62.100 0.063 0.000 1.143 294 T CB -0.180 68.719 68.868 0.051 0.000 0.866 294 T HN 0.523 nan 8.240 nan 0.000 0.428 295 N N 1.050 119.764 118.700 0.023 0.000 2.347 295 N HA 0.374 5.099 4.740 -0.025 0.000 0.253 295 N C -0.934 174.576 175.510 -0.000 0.000 1.274 295 N CA -0.718 52.330 53.050 -0.004 0.000 0.941 295 N CB 0.519 38.983 38.487 -0.038 0.000 1.200 295 N HN 0.070 nan 8.380 nan 0.000 0.514 296 L N 1.223 122.432 121.223 -0.023 0.000 2.255 296 L HA 0.309 4.634 4.340 -0.025 0.000 0.289 296 L C -0.570 176.288 176.870 -0.020 0.000 1.046 296 L CA -0.166 54.666 54.840 -0.014 0.000 0.816 296 L CB 0.160 42.202 42.059 -0.027 0.000 1.197 296 L HN 0.372 nan 8.230 nan 0.000 0.427 297 R N 6.001 126.496 120.500 -0.010 0.000 2.346 297 R HA 0.692 5.017 4.340 -0.025 0.000 0.311 297 R C -1.204 175.110 176.300 0.024 0.000 0.983 297 R CA -0.698 55.396 56.100 -0.011 0.000 0.880 297 R CB 1.365 31.643 30.300 -0.036 0.000 1.100 297 R HN 0.625 nan 8.270 nan 0.000 0.453 298 L N 3.855 125.123 121.223 0.075 0.000 2.354 298 L HA 0.515 4.840 4.340 -0.025 0.000 0.269 298 L C -2.324 174.627 176.870 0.135 0.000 1.005 298 L CA -2.792 52.125 54.840 0.128 0.000 0.819 298 L CB 2.160 44.343 42.059 0.207 0.000 1.311 298 L HN 0.270 nan 8.230 nan 0.000 0.423 299 P HA -0.023 nan 4.420 nan 0.000 0.266 299 P C 0.301 177.712 177.300 0.185 0.000 1.193 299 P CA -0.056 63.137 63.100 0.156 0.000 0.770 299 P CB 0.696 32.524 31.700 0.213 0.000 0.836 300 K N 3.190 123.683 120.400 0.155 0.000 2.030 300 K HA -0.340 3.966 4.320 -0.025 0.000 0.222 300 K C 1.465 178.191 176.600 0.211 0.000 1.056 300 K CA 2.538 58.930 56.287 0.174 0.000 0.957 300 K CB -0.284 32.288 32.500 0.120 0.000 0.727 300 K HN 0.221 nan 8.250 nan 0.000 0.452 301 K N 0.293 120.775 120.400 0.136 0.000 2.044 301 K HA -0.150 4.155 4.320 -0.025 0.000 0.210 301 K C 2.042 178.700 176.600 0.098 0.000 1.049 301 K CA 1.887 58.223 56.287 0.082 0.000 0.927 301 K CB -0.888 31.620 32.500 0.012 0.000 0.713 301 K HN 0.101 nan 8.250 nan 0.000 0.443 302 V N 0.707 120.705 119.914 0.140 0.000 2.379 302 V HA -0.159 3.946 4.120 -0.025 0.000 0.245 302 V C 2.025 178.205 176.094 0.144 0.000 1.044 302 V CA 1.551 63.948 62.300 0.162 0.000 1.036 302 V CB -0.595 31.368 31.823 0.234 0.000 0.664 302 V HN 0.226 nan 8.190 nan 0.000 0.453 303 F N 1.459 121.443 119.950 0.056 0.000 2.095 303 F HA -0.217 4.295 4.527 -0.026 0.000 0.298 303 F C 2.411 178.236 175.800 0.041 0.000 1.104 303 F CA 2.260 60.289 58.000 0.049 0.000 1.232 303 F CB -0.167 38.865 39.000 0.053 0.000 0.987 303 F HN 0.172 nan 8.300 nan 0.000 0.475 304 E N 0.280 120.504 120.200 0.040 0.000 2.085 304 E HA -0.224 4.111 4.350 -0.025 0.000 0.194 304 E C 2.341 178.844 176.600 -0.161 0.000 0.994 304 E CA 1.107 57.455 56.400 -0.086 0.000 0.801 304 E CB -0.448 29.285 29.700 0.056 0.000 0.743 304 E HN 0.535 nan 8.360 nan 0.000 0.453 305 A N 1.193 123.964 122.820 -0.081 0.000 1.969 305 A HA -0.079 4.227 4.320 -0.025 0.000 0.218 305 A C 2.321 179.835 177.584 -0.117 0.000 1.169 305 A CA 1.575 53.568 52.037 -0.073 0.000 0.635 305 A CB -0.483 18.511 19.000 -0.011 0.000 0.810 305 A HN 0.295 nan 8.150 nan 0.000 0.445 306 A N -0.025 122.703 122.820 -0.153 0.000 1.897 306 A HA 0.054 4.360 4.320 -0.025 0.000 0.215 306 A C 2.315 179.754 177.584 -0.242 0.000 1.181 306 A CA 1.938 53.874 52.037 -0.167 0.000 0.620 306 A CB -1.171 17.741 19.000 -0.148 0.000 0.821 306 A HN 1.062 nan 8.150 nan 0.000 0.443 307 V N -1.300 118.365 119.914 -0.415 0.000 2.358 307 V HA -0.230 3.875 4.120 -0.025 0.000 0.246 307 V C 2.233 178.033 176.094 -0.491 0.000 1.047 307 V CA 2.395 64.390 62.300 -0.509 0.000 1.035 307 V CB -1.053 30.360 31.823 -0.684 0.000 0.658 307 V HN 0.548 nan 8.190 nan 0.000 0.452 308 K N 0.650 120.839 120.400 -0.352 0.000 2.020 308 K HA -0.254 4.051 4.320 -0.025 0.000 0.212 308 K C 2.538 179.013 176.600 -0.209 0.000 1.050 308 K CA 2.121 58.248 56.287 -0.266 0.000 0.929 308 K CB -0.495 31.903 32.500 -0.170 0.000 0.714 308 K HN 0.539 nan 8.250 nan 0.000 0.443 309 S N 0.390 115.997 115.700 -0.155 0.000 2.382 309 S HA -0.101 4.355 4.470 -0.025 0.000 0.228 309 S C 1.920 176.485 174.600 -0.058 0.000 1.027 309 S CA 1.222 59.370 58.200 -0.086 0.000 0.991 309 S CB -0.228 62.937 63.200 -0.058 0.000 0.823 309 S HN 0.353 nan 8.310 nan 0.000 0.469 310 I N 0.775 121.288 120.570 -0.095 0.000 2.286 310 I HA -0.116 4.040 4.170 -0.025 0.000 0.245 310 I C 2.550 178.675 176.117 0.013 0.000 1.104 310 I CA 0.995 62.312 61.300 0.028 0.000 1.397 310 I CB -0.288 37.755 38.000 0.071 0.000 1.072 310 I HN 0.230 nan 8.210 nan 0.000 0.417 311 K N 1.118 121.324 120.400 -0.322 0.000 2.063 311 K HA -0.186 4.119 4.320 -0.025 0.000 0.208 311 K C 2.290 178.884 176.600 -0.010 0.000 1.048 311 K CA 1.616 57.733 56.287 -0.282 0.000 0.928 311 K CB -0.286 31.896 32.500 -0.531 0.000 0.713 311 K HN 0.318 nan 8.250 nan 0.000 0.442 312 A N 1.619 124.412 122.820 -0.045 0.000 1.865 312 A HA -0.170 4.135 4.320 -0.025 0.000 0.217 312 A C 2.417 180.030 177.584 0.049 0.000 1.191 312 A CA 2.027 54.064 52.037 0.000 0.000 0.623 312 A CB -0.898 18.091 19.000 -0.018 0.000 0.826 312 A HN 0.348 nan 8.150 nan 0.000 0.444 313 A N 0.252 123.118 122.820 0.077 0.000 1.892 313 A HA -0.176 4.129 4.320 -0.025 0.000 0.218 313 A C 2.542 180.190 177.584 0.106 0.000 1.188 313 A CA 2.902 55.003 52.037 0.107 0.000 0.631 313 A CB -1.103 17.997 19.000 0.166 0.000 0.822 313 A HN 0.942 nan 8.150 nan 0.000 0.447 314 S N -0.266 115.545 115.700 0.185 0.000 2.345 314 S HA -0.178 4.277 4.470 -0.025 0.000 0.219 314 S C 1.941 176.614 174.600 0.121 0.000 1.031 314 S CA 1.743 60.026 58.200 0.138 0.000 0.984 314 S CB -1.046 62.431 63.200 0.461 0.000 0.874 314 S HN 1.593 nan 8.310 nan 0.000 0.451 315 S N 2.243 118.040 115.700 0.161 0.000 2.909 315 S HA -0.446 4.010 4.470 -0.025 0.000 0.378 315 S C 1.866 176.488 174.600 0.036 0.000 1.526 315 S CA 3.508 61.763 58.200 0.092 0.000 1.041 315 S CB -2.689 60.539 63.200 0.047 0.000 1.174 315 S HN 1.128 nan 8.310 nan 0.000 0.456 316 T N 1.110 115.668 114.554 0.007 0.000 2.946 316 T HA 0.002 4.337 4.350 -0.025 0.000 0.271 316 T C 0.526 175.187 174.700 -0.065 0.000 1.104 316 T CA 1.319 63.403 62.100 -0.027 0.000 1.114 316 T CB -0.574 68.276 68.868 -0.031 0.000 0.867 316 T HN 0.836 nan 8.240 nan 0.000 0.513 317 E N 0.502 120.651 120.200 -0.085 0.000 2.263 317 E HA 0.488 4.823 4.350 -0.025 0.000 0.264 317 E C -0.841 175.564 176.600 -0.326 0.000 0.923 317 E CA -1.113 55.118 56.400 -0.283 0.000 0.802 317 E CB 1.808 31.199 29.700 -0.515 0.000 1.228 317 E HN 0.081 nan 8.360 nan 0.000 0.417 318 K N 1.648 121.785 120.400 -0.439 0.000 2.221 318 K HA 0.534 4.840 4.320 -0.025 0.000 0.243 318 K C -1.497 174.779 176.600 -0.541 0.000 0.968 318 K CA -0.442 55.717 56.287 -0.214 0.000 0.846 318 K CB 0.898 33.353 32.500 -0.076 0.000 1.141 318 K HN 0.437 nan 8.250 nan 0.000 0.434 319 F N 1.393 121.431 119.950 0.146 0.000 2.626 319 F HA 0.378 4.891 4.527 -0.023 0.000 0.311 319 F C -1.898 173.965 175.800 0.104 0.000 1.088 319 F CA -1.811 56.175 58.000 -0.023 0.000 0.949 319 F CB 2.033 40.863 39.000 -0.284 0.000 1.322 319 F HN 0.410 nan 8.300 nan 0.000 0.461 320 P HA 0.083 nan 4.420 nan 0.000 0.271 320 P C -0.381 177.111 177.300 0.319 0.000 1.216 320 P CA -0.108 63.117 63.100 0.208 0.000 0.771 320 P CB 0.955 32.730 31.700 0.125 0.000 0.864 321 D N 1.223 121.836 120.400 0.356 0.000 2.352 321 D HA -0.006 4.619 4.640 -0.025 0.000 0.232 321 D C 1.793 178.273 176.300 0.300 0.000 1.055 321 D CA 0.250 54.533 54.000 0.471 0.000 0.891 321 D CB -0.764 40.274 40.800 0.396 0.000 0.897 321 D HN 0.451 nan 8.370 nan 0.000 0.529 322 G N -0.392 108.541 108.800 0.221 0.000 2.511 322 G HA2 -0.158 3.787 3.960 -0.025 0.000 0.217 322 G HA3 -0.158 3.787 3.960 -0.025 0.000 0.217 322 G C 1.062 176.060 174.900 0.165 0.000 1.133 322 G CA 0.219 45.419 45.100 0.167 0.000 0.792 322 G HN 0.323 nan 8.290 nan 0.000 0.539 323 F N 0.485 120.421 119.950 -0.023 0.000 2.098 323 F HA 0.085 4.596 4.527 -0.027 0.000 0.294 323 F C 2.159 177.851 175.800 -0.180 0.000 1.107 323 F CA 0.735 58.623 58.000 -0.187 0.000 1.234 323 F CB -0.477 38.259 39.000 -0.440 0.000 1.002 323 F HN 0.189 nan 8.300 nan 0.000 0.472 324 W N 0.748 121.867 121.300 -0.302 0.000 2.424 324 W HA -0.068 4.578 4.660 -0.023 0.000 0.264 324 W C 1.414 177.942 176.519 0.015 0.000 1.229 324 W CA 0.410 57.460 57.345 -0.492 0.000 1.208 324 W CB -0.462 28.851 29.460 -0.245 0.000 1.127 324 W HN 0.024 nan 8.180 nan 0.000 0.588 325 L N 0.321 121.699 121.223 0.257 0.000 2.685 325 L HA 0.341 4.667 4.340 -0.025 0.000 0.233 325 L C 2.035 179.014 176.870 0.182 0.000 1.173 325 L CA 0.519 55.517 54.840 0.265 0.000 0.961 325 L CB -0.660 41.515 42.059 0.192 0.000 1.217 325 L HN 0.214 nan 8.230 nan 0.000 0.478 326 G N -0.337 108.565 108.800 0.171 0.000 2.382 326 G HA2 -0.376 3.569 3.960 -0.025 0.000 0.259 326 G HA3 -0.376 3.569 3.960 -0.025 0.000 0.259 326 G C 1.174 176.127 174.900 0.088 0.000 1.009 326 G CA 0.782 45.951 45.100 0.114 0.000 0.625 326 G HN 0.420 nan 8.290 nan 0.000 0.541 327 E N 0.765 121.019 120.200 0.090 0.000 2.208 327 E HA -0.045 4.290 4.350 -0.025 0.000 0.193 327 E C 1.622 178.276 176.600 0.089 0.000 0.988 327 E CA 1.311 57.760 56.400 0.080 0.000 0.828 327 E CB 0.051 29.792 29.700 0.070 0.000 0.763 327 E HN 0.856 nan 8.360 nan 0.000 0.478 328 Q N 0.664 120.532 119.800 0.113 0.000 2.297 328 Q HA 0.398 4.723 4.340 -0.025 0.000 0.268 328 Q C -0.424 175.682 176.000 0.176 0.000 1.045 328 Q CA -0.898 54.977 55.803 0.119 0.000 0.861 328 Q CB 1.336 30.135 28.738 0.101 0.000 1.344 328 Q HN -0.023 nan 8.270 nan 0.000 0.452 329 L N 0.364 121.655 121.223 0.113 0.000 2.421 329 L HA 0.810 5.135 4.340 -0.025 0.000 0.263 329 L C -0.411 176.457 176.870 -0.003 0.000 1.122 329 L CA -0.744 54.154 54.840 0.096 0.000 0.804 329 L CB 1.495 43.576 42.059 0.035 0.000 1.150 329 L HN 0.558 nan 8.230 nan 0.000 0.457 330 V N -0.294 119.597 119.914 -0.038 0.000 2.888 330 V HA 0.837 4.942 4.120 -0.025 0.000 0.309 330 V C -0.777 175.190 176.094 -0.212 0.000 1.114 330 V CA -0.459 61.698 62.300 -0.239 0.000 0.940 330 V CB 1.343 32.840 31.823 -0.543 0.000 1.021 330 V HN 1.206 nan 8.190 nan 0.000 0.426 331 c N 4.263 122.630 118.600 -0.389 0.000 2.802 331 c HA 0.856 5.411 4.570 -0.025 0.000 0.307 331 c C -0.410 173.454 174.090 -0.377 0.000 1.222 331 c CA -0.628 55.556 56.329 -0.241 0.000 1.580 331 c CB 1.107 43.520 42.510 -0.162 0.000 2.119 331 c HN 1.053 nan 8.230 nan 0.000 0.479 332 W N -0.405 120.860 121.300 -0.057 0.000 3.179 332 W HA 0.511 5.155 4.660 -0.026 0.000 0.372 332 W C -0.547 175.940 176.519 -0.053 0.000 1.137 332 W CA -0.556 56.766 57.345 -0.039 0.000 1.100 332 W CB 1.044 30.489 29.460 -0.026 0.000 1.503 332 W HN 0.557 nan 8.180 nan 0.000 0.601 336 T N -1.519 113.015 114.554 -0.032 0.000 3.065 336 T HA 0.147 4.482 4.350 -0.025 0.000 0.252 336 T C 1.160 175.634 174.700 -0.377 0.000 1.099 336 T CA 0.696 62.739 62.100 -0.095 0.000 1.063 336 T CB -0.034 68.851 68.868 0.028 0.000 0.948 336 T HN 0.069 nan 8.240 nan 0.000 0.506 337 T N 5.572 119.753 114.554 -0.621 0.000 2.819 337 T HA 0.091 4.426 4.350 -0.025 0.000 0.282 337 T C -2.117 171.888 174.700 -1.158 0.000 1.013 337 T CA -0.356 60.883 62.100 -1.435 0.000 1.159 337 T CB 0.414 68.339 68.868 -1.572 0.000 1.007 337 T HN 0.303 nan 8.240 nan 0.000 0.514 338 P HA 0.146 nan 4.420 nan 0.000 0.219 338 P C 0.245 177.371 177.300 -0.291 0.000 1.832 338 P CA -0.443 62.369 63.100 -0.479 0.000 1.014 338 P CB -0.205 31.323 31.700 -0.286 0.000 1.939 339 W N 1.426 122.645 121.300 -0.134 0.000 2.317 339 W HA -0.215 4.429 4.660 -0.026 0.000 0.318 339 W C 1.991 178.543 176.519 0.055 0.000 1.227 339 W CA 0.751 58.105 57.345 0.015 0.000 1.269 339 W CB -1.341 28.075 29.460 -0.074 0.000 1.155 339 W HN 0.179 nan 8.180 nan 0.000 0.484 340 N N 0.509 119.333 118.700 0.206 0.000 2.417 340 N HA -0.180 4.546 4.740 -0.025 0.000 0.187 340 N C 1.374 176.910 175.510 0.043 0.000 1.027 340 N CA 1.502 54.614 53.050 0.103 0.000 0.891 340 N CB -0.649 37.833 38.487 -0.007 0.000 0.956 340 N HN 0.318 nan 8.380 nan 0.000 0.442 341 I N -0.395 120.132 120.570 -0.071 0.000 2.761 341 I HA -0.071 4.084 4.170 -0.025 0.000 0.261 341 I C -0.025 175.961 176.117 -0.218 0.000 1.198 341 I CA 0.333 61.502 61.300 -0.218 0.000 1.482 341 I CB -0.009 37.741 38.000 -0.417 0.000 1.100 341 I HN -0.133 nan 8.210 nan 0.000 0.445 342 F N 2.607 122.691 119.950 0.222 0.000 2.394 342 F HA 0.356 4.869 4.527 -0.023 0.000 0.340 342 F C -1.899 174.073 175.800 0.288 0.000 1.105 342 F CA -3.080 55.106 58.000 0.309 0.000 1.124 342 F CB 0.061 39.272 39.000 0.352 0.000 1.145 342 F HN -0.204 nan 8.300 nan 0.000 0.505 343 P HA 0.221 nan 4.420 nan 0.000 0.276 343 P C -0.743 176.795 177.300 0.397 0.000 1.252 343 P CA -0.286 63.021 63.100 0.344 0.000 0.802 343 P CB 1.660 33.514 31.700 0.257 0.000 1.035 344 V N -0.423 119.648 119.914 0.261 0.000 2.904 344 V HA 0.505 4.610 4.120 -0.025 0.000 0.305 344 V C 0.104 176.311 176.094 0.188 0.000 1.067 344 V CA -0.632 61.809 62.300 0.235 0.000 1.044 344 V CB 0.466 32.368 31.823 0.131 0.000 1.050 344 V HN 0.305 nan 8.190 nan 0.000 0.475 345 I N 2.523 123.194 120.570 0.168 0.000 2.418 345 I HA 0.435 4.590 4.170 -0.025 0.000 0.287 345 I C -0.052 176.055 176.117 -0.017 0.000 1.008 345 I CA -0.110 61.223 61.300 0.056 0.000 1.104 345 I CB 1.953 39.968 38.000 0.026 0.000 1.264 345 I HN 0.683 nan 8.210 nan 0.000 0.438 346 S N 6.646 122.298 115.700 -0.080 0.000 2.456 346 S HA 0.571 5.026 4.470 -0.025 0.000 0.316 346 S C -0.661 173.798 174.600 -0.235 0.000 1.089 346 S CA -0.470 57.609 58.200 -0.201 0.000 1.101 346 S CB 1.159 64.215 63.200 -0.240 0.000 0.995 346 S HN 0.236 nan 8.310 nan 0.000 0.468 347 L N 4.173 125.183 121.223 -0.354 0.000 2.298 347 L HA 0.473 4.798 4.340 -0.025 0.000 0.284 347 L C -1.184 175.391 176.870 -0.491 0.000 1.013 347 L CA -0.452 54.175 54.840 -0.356 0.000 0.824 347 L CB 0.380 42.220 42.059 -0.365 0.000 1.221 347 L HN 0.573 nan 8.230 nan 0.000 0.418 348 Y N 4.576 124.596 120.300 -0.467 0.000 2.327 348 Y HA 0.498 5.034 4.550 -0.023 0.000 0.336 348 Y C 0.072 175.674 175.900 -0.496 0.000 1.035 348 Y CA -0.297 57.508 58.100 -0.492 0.000 1.165 348 Y CB 0.881 39.115 38.460 -0.378 0.000 1.181 348 Y HN 0.358 nan 8.280 nan 0.000 0.494 349 L N 4.346 125.191 121.223 -0.630 0.000 2.325 349 L HA 0.454 4.779 4.340 -0.025 0.000 0.278 349 L C 0.198 176.858 176.870 -0.351 0.000 1.023 349 L CA -0.988 53.517 54.840 -0.559 0.000 0.811 349 L CB 1.509 43.055 42.059 -0.855 0.000 1.249 349 L HN 0.618 nan 8.230 nan 0.000 0.431 350 M N 1.744 121.283 119.600 -0.101 0.000 2.260 350 M HA 0.139 4.604 4.480 -0.025 0.000 0.348 350 M C 0.557 176.952 176.300 0.160 0.000 1.342 350 M CA 0.338 55.662 55.300 0.040 0.000 1.040 350 M CB 0.583 33.225 32.600 0.070 0.000 1.810 350 M HN 0.728 nan 8.290 nan 0.000 0.453 351 G N 3.490 112.437 108.800 0.246 0.000 2.563 351 G HA2 0.179 4.124 3.960 -0.025 0.000 0.283 351 G HA3 0.179 4.124 3.960 -0.025 0.000 0.283 351 G C 0.072 175.142 174.900 0.282 0.000 1.309 351 G CA -0.426 44.918 45.100 0.408 0.000 1.022 351 G HN 0.907 nan 8.290 nan 0.000 0.501 352 E N -1.693 118.666 120.200 0.266 0.000 2.358 352 E HA 0.012 4.347 4.350 -0.025 0.000 0.195 352 E C 0.239 176.912 176.600 0.121 0.000 1.010 352 E CA 0.266 56.762 56.400 0.160 0.000 0.856 352 E CB 0.288 30.053 29.700 0.108 0.000 0.795 352 E HN 0.073 nan 8.360 nan 0.000 0.504 353 V N 1.740 121.739 119.914 0.142 0.000 2.398 353 V HA 0.012 4.118 4.120 -0.025 0.000 0.286 353 V C 1.124 177.282 176.094 0.106 0.000 1.026 353 V CA -0.367 61.997 62.300 0.106 0.000 0.868 353 V CB 1.466 33.351 31.823 0.102 0.000 0.982 353 V HN 0.207 nan 8.190 nan 0.000 0.443 354 T N 3.548 118.149 114.554 0.079 0.000 2.261 354 T HA -0.403 3.932 4.350 -0.025 0.000 0.203 354 T C 1.227 175.972 174.700 0.075 0.000 1.596 354 T CA 2.816 64.958 62.100 0.069 0.000 1.039 354 T CB -0.552 68.346 68.868 0.051 0.000 0.818 354 T HN 0.792 nan 8.240 nan 0.000 0.433 355 N N 1.561 120.304 118.700 0.070 0.000 2.449 355 N HA 0.128 4.854 4.740 -0.025 0.000 0.191 355 N C 0.482 176.048 175.510 0.093 0.000 1.161 355 N CA -0.141 52.950 53.050 0.069 0.000 0.863 355 N CB 0.158 38.677 38.487 0.054 0.000 0.980 355 N HN 0.497 nan 8.380 nan 0.000 0.458 356 Q N 1.082 120.956 119.800 0.123 0.000 2.256 356 Q HA 0.352 4.677 4.340 -0.025 0.000 0.257 356 Q C -0.741 175.385 176.000 0.211 0.000 0.936 356 Q CA -0.553 55.352 55.803 0.169 0.000 0.903 356 Q CB 1.134 29.990 28.738 0.197 0.000 1.263 356 Q HN 0.188 nan 8.270 nan 0.000 0.440 357 S N 2.345 118.187 115.700 0.237 0.000 2.720 357 S HA 0.859 5.314 4.470 -0.025 0.000 0.287 357 S C -1.149 173.642 174.600 0.318 0.000 1.168 357 S CA -0.793 57.551 58.200 0.240 0.000 0.832 357 S CB 1.102 64.392 63.200 0.149 0.000 1.166 357 S HN 0.592 nan 8.310 nan 0.000 0.493 358 F N -1.127 118.852 119.950 0.049 0.000 2.645 358 F HA 0.849 5.361 4.527 -0.026 0.000 0.310 358 F C -0.722 174.882 175.800 -0.327 0.000 1.102 358 F CA -1.244 56.665 58.000 -0.153 0.000 0.952 358 F CB 1.360 40.101 39.000 -0.431 0.000 1.326 358 F HN 0.953 nan 8.300 nan 0.000 0.456 359 R N 2.248 122.474 120.500 -0.457 0.000 2.732 359 R HA 0.782 5.108 4.340 -0.025 0.000 0.278 359 R C -1.805 174.161 176.300 -0.557 0.000 0.976 359 R CA -0.845 54.694 56.100 -0.936 0.000 0.963 359 R CB 2.019 31.302 30.300 -1.696 0.000 1.150 359 R HN 0.674 nan 8.270 nan 0.000 0.478 360 I N 2.367 122.548 120.570 -0.647 0.000 2.389 360 I HA 0.270 4.425 4.170 -0.025 0.000 0.288 360 I C -0.578 175.347 176.117 -0.321 0.000 0.999 360 I CA -0.500 60.456 61.300 -0.574 0.000 1.129 360 I CB 1.885 39.317 38.000 -0.947 0.000 1.288 360 I HN 0.746 nan 8.210 nan 0.000 0.444 361 T N 7.546 122.076 114.554 -0.041 0.000 2.792 361 T HA 0.651 4.986 4.350 -0.025 0.000 0.280 361 T C 0.071 174.877 174.700 0.177 0.000 0.990 361 T CA -0.417 61.694 62.100 0.018 0.000 0.960 361 T CB 1.511 70.356 68.868 -0.038 0.000 0.939 361 T HN 0.487 nan 8.240 nan 0.000 0.439 362 I N 0.979 121.636 120.570 0.144 0.000 2.648 362 I HA 0.706 4.862 4.170 -0.025 0.000 0.304 362 I C -0.779 175.405 176.117 0.111 0.000 1.009 362 I CA -1.353 60.023 61.300 0.127 0.000 1.114 362 I CB 1.256 39.368 38.000 0.187 0.000 1.293 362 I HN 0.406 nan 8.210 nan 0.000 0.449 363 L N 3.182 124.409 121.223 0.006 0.000 2.400 363 L HA 0.490 4.816 4.340 -0.025 0.000 0.264 363 L C -1.743 174.949 176.870 -0.296 0.000 1.061 363 L CA -1.699 53.105 54.840 -0.061 0.000 0.799 363 L CB 0.825 42.810 42.059 -0.123 0.000 1.240 363 L HN 0.368 nan 8.230 nan 0.000 0.461 364 P HA -0.127 nan 4.420 nan 0.000 0.220 364 P C 1.018 177.947 177.300 -0.618 0.000 1.148 364 P CA 0.887 63.403 63.100 -0.974 0.000 0.803 364 P CB 0.213 31.821 31.700 -0.153 0.000 0.782 365 Q N -0.666 118.737 119.800 -0.662 0.000 2.297 365 Q HA -0.180 4.145 4.340 -0.025 0.000 0.208 365 Q C 2.032 177.820 176.000 -0.354 0.000 0.981 365 Q CA 1.506 56.822 55.803 -0.811 0.000 0.876 365 Q CB -0.542 27.662 28.738 -0.889 0.000 0.921 365 Q HN 0.448 nan 8.270 nan 0.000 0.446 366 Q N -1.686 117.953 119.800 -0.269 0.000 2.324 366 Q HA -0.025 4.300 4.340 -0.025 0.000 0.207 366 Q C 0.990 176.996 176.000 0.010 0.000 0.928 366 Q CA 0.728 56.477 55.803 -0.090 0.000 0.890 366 Q CB 0.238 28.955 28.738 -0.035 0.000 1.001 366 Q HN 0.655 nan 8.270 nan 0.000 0.517 367 Y N -1.663 118.633 120.300 -0.008 0.000 2.466 367 Y HA 0.384 4.920 4.550 -0.024 0.000 0.272 367 Y C -0.052 175.829 175.900 -0.032 0.000 1.169 367 Y CA -0.486 57.588 58.100 -0.043 0.000 1.285 367 Y CB 0.308 38.731 38.460 -0.062 0.000 1.078 367 Y HN -0.109 nan 8.280 nan 0.000 0.523 368 L N 4.162 125.400 121.223 0.026 0.000 2.324 368 L HA 0.427 4.752 4.340 -0.025 0.000 0.274 368 L C -0.408 176.564 176.870 0.171 0.000 1.012 368 L CA -1.491 53.407 54.840 0.097 0.000 0.859 368 L CB 0.986 42.985 42.059 -0.099 0.000 1.224 368 L HN 0.328 nan 8.230 nan 0.000 0.429 369 R N 4.746 125.381 120.500 0.225 0.000 2.312 369 R HA 0.645 4.970 4.340 -0.025 0.000 0.311 369 R C -2.536 173.976 176.300 0.354 0.000 1.004 369 R CA -1.635 54.618 56.100 0.255 0.000 0.902 369 R CB 0.692 31.082 30.300 0.151 0.000 1.073 369 R HN 0.277 nan 8.270 nan 0.000 0.457 382 Y N 0.419 120.795 120.300 0.126 0.000 2.545 382 Y HA 0.709 5.242 4.550 -0.028 0.000 0.348 382 Y C 0.084 176.091 175.900 0.179 0.000 1.002 382 Y CA -0.930 57.263 58.100 0.155 0.000 1.039 382 Y CB 1.305 39.876 38.460 0.186 0.000 1.271 382 Y HN 0.399 nan 8.280 nan 0.000 0.467 383 K N 1.525 122.136 120.400 0.352 0.000 2.345 383 K HA 0.323 4.628 4.320 -0.025 0.000 0.255 383 K C -1.416 175.339 176.600 0.259 0.000 0.934 383 K CA -0.959 55.497 56.287 0.282 0.000 0.801 383 K CB 1.903 34.504 32.500 0.168 0.000 1.137 383 K HN 0.533 nan 8.250 nan 0.000 0.424 384 F N 2.442 122.338 119.950 -0.088 0.000 2.538 384 F HA 0.023 4.536 4.527 -0.024 0.000 0.382 384 F C 0.646 176.422 175.800 -0.040 0.000 1.069 384 F CA -0.272 57.581 58.000 -0.246 0.000 1.138 384 F CB 0.309 38.824 39.000 -0.809 0.000 1.068 384 F HN 0.641 nan 8.300 nan 0.000 0.556 385 A N 7.860 130.535 122.820 -0.242 0.000 2.532 385 A HA 0.366 4.671 4.320 -0.025 0.000 0.273 385 A C 0.205 177.586 177.584 -0.338 0.000 1.342 385 A CA -0.207 51.713 52.037 -0.194 0.000 0.929 385 A CB -1.056 17.928 19.000 -0.026 0.000 1.051 385 A HN 0.608 nan 8.150 nan 0.000 0.521 386 I N 1.390 121.509 120.570 -0.750 0.000 2.418 386 I HA 0.340 4.495 4.170 -0.025 0.000 0.287 386 I C -0.007 176.036 176.117 -0.123 0.000 1.008 386 I CA -0.338 60.665 61.300 -0.495 0.000 1.104 386 I CB 2.064 39.630 38.000 -0.722 0.000 1.264 386 I HN 0.297 nan 8.210 nan 0.000 0.438 387 S N 4.542 120.229 115.700 -0.022 0.000 2.667 387 S HA 0.487 4.942 4.470 -0.025 0.000 0.292 387 S C -0.796 173.561 174.600 -0.405 0.000 1.126 387 S CA -0.889 57.213 58.200 -0.163 0.000 0.881 387 S CB 2.110 65.226 63.200 -0.140 0.000 1.132 387 S HN 0.635 nan 8.310 nan 0.000 0.492 388 Q N 0.397 119.679 119.800 -0.864 0.000 2.340 388 Q HA 0.510 4.835 4.340 -0.025 0.000 0.249 388 Q C -0.644 175.202 176.000 -0.257 0.000 0.957 388 Q CA -0.192 55.214 55.803 -0.662 0.000 0.882 388 Q CB 1.016 29.310 28.738 -0.740 0.000 1.235 388 Q HN 0.753 nan 8.270 nan 0.000 0.439 389 S N 0.964 116.588 115.700 -0.126 0.000 2.568 389 S HA 0.395 4.850 4.470 -0.025 0.000 0.293 389 S C -0.439 174.140 174.600 -0.036 0.000 1.089 389 S CA -0.529 57.630 58.200 -0.069 0.000 0.945 389 S CB 1.936 65.110 63.200 -0.044 0.000 1.077 389 S HN 0.580 nan 8.310 nan 0.000 0.485 390 S N 1.099 116.776 115.700 -0.038 0.000 2.629 390 S HA 0.204 4.659 4.470 -0.025 0.000 0.236 390 S C 0.586 175.151 174.600 -0.058 0.000 1.010 390 S CA 0.349 58.534 58.200 -0.026 0.000 0.981 390 S CB 0.038 63.229 63.200 -0.014 0.000 0.919 390 S HN 0.878 nan 8.310 nan 0.000 0.514 391 T N -1.158 113.353 114.554 -0.073 0.000 3.296 391 T HA 0.606 4.941 4.350 -0.025 0.000 0.285 391 T C 0.737 175.359 174.700 -0.131 0.000 1.014 391 T CA 0.091 62.127 62.100 -0.108 0.000 0.920 391 T CB 0.332 69.134 68.868 -0.110 0.000 1.143 391 T HN 0.624 nan 8.240 nan 0.000 0.522 392 G N 1.139 109.881 108.800 -0.095 0.000 2.685 392 G HA2 -0.049 3.896 3.960 -0.025 0.000 0.387 392 G HA3 -0.049 3.896 3.960 -0.025 0.000 0.387 392 G C -0.451 174.429 174.900 -0.034 0.000 1.324 392 G CA -0.684 44.378 45.100 -0.063 0.000 0.878 392 G HN 0.475 nan 8.290 nan 0.000 0.527 393 T N 0.092 114.645 114.554 -0.003 0.000 2.884 393 T HA 0.481 4.816 4.350 -0.025 0.000 0.298 393 T C 0.361 175.044 174.700 -0.029 0.000 0.998 393 T CA 0.157 62.260 62.100 0.006 0.000 1.124 393 T CB 1.312 70.199 68.868 0.032 0.000 0.931 393 T HN 1.120 nan 8.240 nan 0.000 0.531 394 V N 5.328 125.228 119.914 -0.024 0.000 2.349 394 V HA 0.294 4.399 4.120 -0.025 0.000 0.284 394 V C 0.073 176.171 176.094 0.005 0.000 1.014 394 V CA -0.641 61.643 62.300 -0.025 0.000 0.826 394 V CB 1.285 33.084 31.823 -0.040 0.000 1.009 394 V HN 0.908 nan 8.190 nan 0.000 0.431 395 M N 4.645 124.261 119.600 0.027 0.000 2.725 395 M HA 0.336 4.801 4.480 -0.025 0.000 0.322 395 M C 1.025 177.376 176.300 0.085 0.000 1.393 395 M CA 0.136 55.466 55.300 0.049 0.000 1.452 395 M CB 0.358 32.993 32.600 0.059 0.000 1.242 395 M HN 0.781 nan 8.290 nan 0.000 0.487 396 G N 0.862 109.704 108.800 0.071 0.000 2.509 396 G HA2 0.470 4.416 3.960 -0.025 0.000 0.269 396 G HA3 0.470 4.416 3.960 -0.025 0.000 0.269 396 G C 0.933 175.903 174.900 0.117 0.000 1.416 396 G CA 0.081 45.233 45.100 0.087 0.000 1.052 396 G HN 0.671 nan 8.290 nan 0.000 0.542 397 A N -1.001 121.897 122.820 0.130 0.000 1.903 397 A HA -0.117 4.189 4.320 -0.025 0.000 0.219 397 A C 2.623 180.299 177.584 0.152 0.000 1.191 397 A CA 3.429 55.567 52.037 0.168 0.000 0.638 397 A CB -1.208 17.935 19.000 0.238 0.000 0.823 397 A HN 1.387 nan 8.150 nan 0.000 0.451 398 V N -2.478 117.509 119.914 0.122 0.000 2.688 398 V HA -0.188 3.917 4.120 -0.025 0.000 0.256 398 V C 1.979 178.154 176.094 0.136 0.000 1.084 398 V CA 1.830 64.197 62.300 0.112 0.000 1.103 398 V CB -0.834 31.042 31.823 0.088 0.000 0.688 398 V HN 0.443 nan 8.190 nan 0.000 0.480 399 I N -0.405 120.259 120.570 0.156 0.000 2.556 399 I HA 0.058 4.213 4.170 -0.025 0.000 0.251 399 I C 2.580 178.916 176.117 0.365 0.000 1.105 399 I CA 1.499 62.930 61.300 0.218 0.000 1.436 399 I CB -0.754 37.325 38.000 0.133 0.000 1.139 399 I HN 0.302 nan 8.210 nan 0.000 0.438 400 M N 0.341 120.115 119.600 0.290 0.000 2.213 400 M HA -0.129 4.336 4.480 -0.025 0.000 0.263 400 M C 0.465 176.912 176.300 0.245 0.000 1.062 400 M CA 1.065 56.554 55.300 0.316 0.000 1.105 400 M CB -0.425 32.286 32.600 0.187 0.000 1.385 400 M HN 0.120 nan 8.290 nan 0.000 0.417 401 E N 0.309 120.597 120.200 0.147 0.000 2.415 401 E HA 0.159 4.494 4.350 -0.025 0.000 0.263 401 E C 0.915 177.476 176.600 -0.066 0.000 0.995 401 E CA 0.477 56.916 56.400 0.065 0.000 0.915 401 E CB 0.340 30.093 29.700 0.089 0.000 0.951 401 E HN 0.500 nan 8.360 nan 0.000 0.449 402 G N 2.716 111.454 108.800 -0.104 0.000 2.194 402 G HA2 -0.273 3.673 3.960 -0.025 0.000 0.236 402 G HA3 -0.273 3.673 3.960 -0.025 0.000 0.236 402 G C -0.167 174.330 174.900 -0.671 0.000 0.987 402 G CA -0.322 44.562 45.100 -0.360 0.000 0.635 402 G HN 0.446 nan 8.290 nan 0.000 0.520 403 F N -1.059 118.927 119.950 0.059 0.000 2.603 403 F HA 0.676 5.190 4.527 -0.022 0.000 0.317 403 F C -0.278 175.601 175.800 0.131 0.000 1.066 403 F CA -1.599 56.457 58.000 0.093 0.000 0.941 403 F CB 1.498 40.602 39.000 0.174 0.000 1.291 403 F HN -0.004 nan 8.300 nan 0.000 0.472 404 Y N 2.468 122.858 120.300 0.150 0.000 2.335 404 Y HA 0.651 5.185 4.550 -0.026 0.000 0.339 404 Y C -1.046 174.740 175.900 -0.190 0.000 0.987 404 Y CA -1.562 56.522 58.100 -0.027 0.000 1.140 404 Y CB 0.905 39.332 38.460 -0.055 0.000 1.173 404 Y HN 0.278 nan 8.280 nan 0.000 0.486 405 V N 7.419 127.065 119.914 -0.447 0.000 2.384 405 V HA 0.374 4.479 4.120 -0.025 0.000 0.287 405 V C -0.536 175.025 176.094 -0.888 0.000 1.020 405 V CA -0.996 60.828 62.300 -0.793 0.000 0.850 405 V CB 1.216 32.665 31.823 -0.624 0.000 0.987 405 V HN 0.552 nan 8.190 nan 0.000 0.436 406 V N 5.551 124.844 119.914 -1.037 0.000 2.370 406 V HA 0.417 4.522 4.120 -0.025 0.000 0.279 406 V C -0.447 175.145 176.094 -0.837 0.000 1.029 406 V CA -0.306 61.512 62.300 -0.803 0.000 0.870 406 V CB 1.140 32.578 31.823 -0.641 0.000 0.984 406 V HN 0.696 nan 8.190 nan 0.000 0.451 407 F N 2.775 122.177 119.950 -0.914 0.000 2.425 407 F HA 0.299 4.811 4.527 -0.026 0.000 0.354 407 F C 0.787 176.192 175.800 -0.658 0.000 1.162 407 F CA -0.865 56.532 58.000 -1.005 0.000 1.250 407 F CB 0.374 38.201 39.000 -1.954 0.000 1.579 407 F HN 0.432 nan 8.300 nan 0.000 0.589 408 D N 2.712 122.969 120.400 -0.239 0.000 2.508 408 D HA 0.081 4.706 4.640 -0.025 0.000 0.224 408 D C 1.434 177.742 176.300 0.012 0.000 1.171 408 D CA 0.169 54.111 54.000 -0.095 0.000 1.006 408 D CB 0.270 41.025 40.800 -0.076 0.000 1.073 408 D HN 0.445 nan 8.370 nan 0.000 0.513 409 R N 1.614 122.160 120.500 0.075 0.000 2.092 409 R HA -0.083 4.242 4.340 -0.025 0.000 0.231 409 R C 2.113 178.521 176.300 0.178 0.000 1.119 409 R CA 1.350 57.592 56.100 0.236 0.000 0.970 409 R CB -0.016 30.467 30.300 0.304 0.000 0.864 409 R HN 0.346 nan 8.270 nan 0.000 0.440 410 A N 1.118 124.013 122.820 0.125 0.000 1.972 410 A HA -0.136 4.169 4.320 -0.025 0.000 0.219 410 A C 1.679 179.288 177.584 0.042 0.000 1.169 410 A CA 1.236 53.327 52.037 0.090 0.000 0.635 410 A CB -0.146 18.900 19.000 0.077 0.000 0.810 410 A HN 0.211 nan 8.150 nan 0.000 0.446 411 R N -1.098 119.405 120.500 0.005 0.000 2.546 411 R HA 0.190 4.516 4.340 -0.025 0.000 0.320 411 R C -0.505 175.784 176.300 -0.018 0.000 1.021 411 R CA -0.205 55.872 56.100 -0.038 0.000 1.088 411 R CB 0.189 30.414 30.300 -0.124 0.000 1.278 411 R HN 0.358 nan 8.270 nan 0.000 0.557 412 K N 1.838 122.262 120.400 0.039 0.000 3.278 412 K HA -0.248 4.057 4.320 -0.025 0.000 0.270 412 K C -0.592 176.048 176.600 0.067 0.000 0.955 412 K CA 1.065 57.394 56.287 0.070 0.000 0.723 412 K CB -1.155 31.367 32.500 0.037 0.000 1.382 412 K HN 0.502 nan 8.250 nan 0.000 0.461 413 R N -0.908 119.626 120.500 0.057 0.000 2.734 413 R HA 0.694 5.020 4.340 -0.025 0.000 0.271 413 R C -0.984 175.338 176.300 0.037 0.000 1.021 413 R CA -1.146 54.998 56.100 0.073 0.000 0.893 413 R CB 1.334 31.653 30.300 0.032 0.000 1.244 413 R HN 0.058 nan 8.270 nan 0.000 0.464 414 I N 1.012 121.599 120.570 0.029 0.000 2.447 414 I HA 0.438 4.593 4.170 -0.025 0.000 0.287 414 I C -0.099 175.834 176.117 -0.308 0.000 1.023 414 I CA -0.865 60.251 61.300 -0.308 0.000 1.083 414 I CB 2.310 40.025 38.000 -0.475 0.000 1.245 414 I HN 0.881 nan 8.210 nan 0.000 0.434 415 G N 5.259 113.648 108.800 -0.685 0.000 2.389 415 G HA2 0.729 4.674 3.960 -0.025 0.000 0.328 415 G HA3 0.729 4.674 3.960 -0.025 0.000 0.328 415 G C -1.331 172.959 174.900 -1.017 0.000 1.133 415 G CA -0.239 44.176 45.100 -1.141 0.000 0.891 415 G HN 0.344 nan 8.290 nan 0.000 0.485 416 F N 0.322 119.904 119.950 -0.614 0.000 2.540 416 F HA 0.721 5.233 4.527 -0.026 0.000 0.317 416 F C 0.388 175.995 175.800 -0.322 0.000 1.104 416 F CA -0.475 57.287 58.000 -0.396 0.000 0.913 416 F CB 2.821 41.657 39.000 -0.273 0.000 1.170 416 F HN 0.719 nan 8.300 nan 0.000 0.450 417 A N 1.628 124.462 122.820 0.022 0.000 2.572 417 A HA 0.739 5.044 4.320 -0.025 0.000 0.295 417 A C -1.424 176.356 177.584 0.327 0.000 1.072 417 A CA -0.817 51.276 52.037 0.094 0.000 0.691 417 A CB 1.137 20.025 19.000 -0.187 0.000 1.291 417 A HN 0.458 nan 8.150 nan 0.000 0.404 418 V N 1.588 121.688 119.914 0.311 0.000 2.673 418 V HA 0.250 4.356 4.120 -0.025 0.000 0.303 418 V C 1.210 177.426 176.094 0.204 0.000 1.046 418 V CA 0.459 62.887 62.300 0.214 0.000 1.126 418 V CB 1.276 33.159 31.823 0.099 0.000 0.934 418 V HN 0.941 nan 8.190 nan 0.000 0.487 419 S N 3.783 119.546 115.700 0.106 0.000 2.565 419 S HA 0.428 4.883 4.470 -0.025 0.000 0.276 419 S C 1.325 176.014 174.600 0.150 0.000 1.326 419 S CA -0.108 58.177 58.200 0.142 0.000 1.045 419 S CB 1.397 64.656 63.200 0.099 0.000 0.918 419 S HN 0.973 nan 8.310 nan 0.000 0.505 420 A N 3.608 126.473 122.820 0.074 0.000 1.978 420 A HA -0.008 4.297 4.320 -0.025 0.000 0.220 420 A C 1.489 179.106 177.584 0.056 0.000 1.170 420 A CA 1.448 53.509 52.037 0.040 0.000 0.636 420 A CB -1.550 17.432 19.000 -0.031 0.000 0.810 420 A HN 1.076 nan 8.150 nan 0.000 0.448 421 c N -3.262 115.373 118.600 0.058 0.000 2.576 421 c HA 0.765 5.320 4.570 -0.025 0.000 0.394 421 c C 0.121 174.282 174.090 0.119 0.000 1.876 421 c CA -0.058 56.291 56.329 0.033 0.000 1.858 421 c CB 0.598 43.117 42.510 0.015 0.000 1.943 421 c HN 1.590 nan 8.230 nan 0.000 0.479 422 H N -3.237 115.806 119.070 -0.045 0.000 6.284 422 H HA 0.075 4.616 4.556 -0.026 0.000 0.886 422 H C -1.647 173.637 175.328 -0.074 0.000 1.977 422 H CA 0.023 56.023 56.048 -0.080 0.000 1.402 422 H CB -1.584 28.100 29.762 -0.130 0.000 4.694 422 H HN 0.887 nan 8.280 nan 0.000 0.691 423 V N 4.830 124.638 119.914 -0.178 0.000 2.637 423 V HA 0.489 4.594 4.120 -0.025 0.000 0.296 423 V C 0.709 176.634 176.094 -0.283 0.000 1.046 423 V CA 1.134 63.241 62.300 -0.322 0.000 1.066 423 V CB 0.253 31.912 31.823 -0.274 0.000 0.968 423 V HN 1.228 nan 8.190 nan 0.000 0.483 424 H N 0.903 119.749 119.070 -0.373 0.000 3.123 424 H HA 0.557 5.098 4.556 -0.024 0.000 0.346 424 H C -0.920 174.272 175.328 -0.227 0.000 1.138 424 H CA -1.151 54.738 56.048 -0.265 0.000 1.273 424 H CB 0.799 30.476 29.762 -0.142 0.000 1.926 424 H HN 0.589 nan 8.280 nan 0.000 0.524 425 D N 1.058 121.418 120.400 -0.066 0.000 2.425 425 D HA 0.076 4.702 4.640 -0.025 0.000 0.274 425 D C 0.513 176.921 176.300 0.179 0.000 1.242 425 D CA -0.549 53.441 54.000 -0.016 0.000 1.060 425 D CB 0.552 41.344 40.800 -0.014 0.000 1.112 425 D HN 0.624 nan 8.370 nan 0.000 0.561 426 E N -1.531 118.775 120.200 0.177 0.000 2.437 426 E HA 0.108 4.443 4.350 -0.025 0.000 0.189 426 E C 0.098 176.886 176.600 0.313 0.000 1.054 426 E CA -0.126 56.406 56.400 0.220 0.000 0.874 426 E CB -0.092 29.722 29.700 0.190 0.000 1.011 426 E HN 0.390 nan 8.360 nan 0.000 0.474 427 F N -0.433 119.543 119.950 0.044 0.000 2.778 427 F HA 0.263 4.774 4.527 -0.026 0.000 0.314 427 F C 0.547 176.364 175.800 0.029 0.000 1.073 427 F CA 0.198 58.218 58.000 0.035 0.000 1.218 427 F CB 0.757 39.781 39.000 0.040 0.000 1.037 427 F HN -0.218 nan 8.300 nan 0.000 0.594 428 R N -1.319 119.281 120.500 0.166 0.000 2.855 428 R HA 0.703 5.029 4.340 -0.025 0.000 0.266 428 R C -0.966 175.363 176.300 0.050 0.000 1.034 428 R CA -0.712 55.438 56.100 0.083 0.000 0.944 428 R CB 1.799 32.163 30.300 0.106 0.000 1.219 428 R HN -0.031 nan 8.270 nan 0.000 0.474 429 T N -2.413 112.147 114.554 0.010 0.000 2.932 429 T HA 0.666 5.002 4.350 -0.025 0.000 0.318 429 T C -0.575 174.106 174.700 -0.032 0.000 1.265 429 T CA -0.945 61.154 62.100 -0.001 0.000 1.036 429 T CB 1.608 70.385 68.868 -0.152 0.000 1.209 429 T HN 0.714 nan 8.240 nan 0.000 0.484 430 A N 1.514 124.261 122.820 -0.123 0.000 2.520 430 A HA 0.713 5.018 4.320 -0.025 0.000 0.235 430 A C 0.661 178.127 177.584 -0.197 0.000 1.065 430 A CA 0.087 51.931 52.037 -0.322 0.000 0.764 430 A CB -0.564 17.894 19.000 -0.904 0.000 1.002 430 A HN 1.932 nan 8.150 nan 0.000 0.502 431 A N 0.942 123.784 122.820 0.036 0.000 2.556 431 A HA 0.676 4.981 4.320 -0.025 0.000 0.294 431 A C -1.176 176.527 177.584 0.199 0.000 1.091 431 A CA -0.440 51.654 52.037 0.095 0.000 0.704 431 A CB 1.586 20.598 19.000 0.021 0.000 1.300 431 A HN 1.369 nan 8.150 nan 0.000 0.406 432 V N 1.779 121.773 119.914 0.133 0.000 2.447 432 V HA 0.498 4.603 4.120 -0.025 0.000 0.292 432 V C -0.641 175.437 176.094 -0.027 0.000 1.021 432 V CA -0.245 62.088 62.300 0.056 0.000 0.850 432 V CB 1.120 33.030 31.823 0.145 0.000 1.005 432 V HN 0.952 nan 8.190 nan 0.000 0.426 433 E N 2.581 122.696 120.200 -0.141 0.000 2.317 433 E HA 0.865 5.201 4.350 -0.025 0.000 0.270 433 E C -0.094 176.279 176.600 -0.379 0.000 0.885 433 E CA -0.762 55.525 56.400 -0.188 0.000 0.760 433 E CB 2.934 32.664 29.700 0.050 0.000 1.227 433 E HN 0.851 nan 8.360 nan 0.000 0.434 434 G N 1.586 109.921 108.800 -0.775 0.000 2.451 434 G HA2 0.442 4.387 3.960 -0.025 0.000 0.292 434 G HA3 0.442 4.387 3.960 -0.025 0.000 0.292 434 G C -3.000 171.423 174.900 -0.795 0.000 1.427 434 G CA -0.793 43.635 45.100 -1.120 0.000 0.792 434 G HN 0.353 nan 8.290 nan 0.000 0.498 435 P HA 0.781 nan 4.420 nan 0.000 0.284 435 P C -1.518 175.444 177.300 -0.563 0.000 1.287 435 P CA -0.593 62.275 63.100 -0.386 0.000 0.824 435 P CB 1.475 33.195 31.700 0.034 0.000 1.180 436 F N -0.917 119.029 119.950 -0.005 0.000 2.569 436 F HA 0.344 4.856 4.527 -0.025 0.000 0.312 436 F C 0.167 175.992 175.800 0.042 0.000 1.109 436 F CA -0.924 57.102 58.000 0.043 0.000 0.919 436 F CB 2.149 41.237 39.000 0.147 0.000 1.211 436 F HN 0.069 nan 8.300 nan 0.000 0.446 437 V N 1.842 121.849 119.914 0.156 0.000 2.612 437 V HA 0.901 5.006 4.120 -0.025 0.000 0.301 437 V C -0.605 175.535 176.094 0.077 0.000 1.046 437 V CA -0.087 62.275 62.300 0.104 0.000 0.946 437 V CB 1.757 33.618 31.823 0.064 0.000 1.003 437 V HN 0.878 nan 8.190 nan 0.000 0.459 438 T N 3.326 117.916 114.554 0.060 0.000 2.965 438 T HA 0.640 4.975 4.350 -0.025 0.000 0.306 438 T C 0.769 175.485 174.700 0.026 0.000 0.991 438 T CA 0.166 62.282 62.100 0.027 0.000 1.001 438 T CB 0.772 69.654 68.868 0.024 0.000 0.984 438 T HN 1.773 nan 8.240 nan 0.000 0.446 439 L N 3.908 125.139 121.223 0.013 0.000 2.046 439 L HA -0.040 4.285 4.340 -0.025 0.000 0.245 439 L C 2.113 178.994 176.870 0.018 0.000 1.090 439 L CA 2.767 57.616 54.840 0.014 0.000 0.852 439 L CB -2.008 40.054 42.059 0.004 0.000 0.923 439 L HN 0.916 nan 8.230 nan 0.000 0.431 440 D N -2.414 117.993 120.400 0.011 0.000 2.083 440 D HA 0.067 4.692 4.640 -0.025 0.000 0.225 440 D C 1.758 178.072 176.300 0.023 0.000 0.974 440 D CA 2.085 56.094 54.000 0.015 0.000 0.906 440 D CB -0.014 40.790 40.800 0.008 0.000 1.028 440 D HN 0.751 nan 8.370 nan 0.000 0.446 441 M N -0.905 118.708 119.600 0.022 0.000 2.900 441 M HA -0.383 4.082 4.480 -0.025 0.000 0.179 441 M C 1.182 177.506 176.300 0.040 0.000 0.648 441 M CA 1.762 57.082 55.300 0.034 0.000 0.684 441 M CB -0.965 31.658 32.600 0.038 0.000 2.470 441 M HN 0.171 nan 8.290 nan 0.000 0.275 442 E N 1.044 121.266 120.200 0.036 0.000 2.106 442 E HA -0.057 4.278 4.350 -0.025 0.000 0.192 442 E C 0.768 177.388 176.600 0.033 0.000 0.984 442 E CA 2.018 58.440 56.400 0.037 0.000 0.806 442 E CB -0.113 29.605 29.700 0.030 0.000 0.750 442 E HN 0.666 nan 8.360 nan 0.000 0.458 443 D N -0.499 119.917 120.400 0.026 0.000 2.706 443 D HA 0.062 4.688 4.640 -0.025 0.000 0.236 443 D C -0.029 176.285 176.300 0.023 0.000 1.231 443 D CA -0.006 54.007 54.000 0.022 0.000 0.828 443 D CB 0.061 40.868 40.800 0.012 0.000 1.015 443 D HN 0.288 nan 8.370 nan 0.000 0.484 444 c N -0.150 118.472 118.600 0.036 0.000 2.735 444 c HA 0.206 4.761 4.570 -0.025 0.000 0.271 444 c C 1.719 175.846 174.090 0.061 0.000 1.281 444 c CA -0.486 55.870 56.329 0.044 0.000 1.719 444 c CB -0.357 42.191 42.510 0.063 0.000 2.024 444 c HN 0.318 nan 8.230 nan 0.000 0.566 445 G N 0.000 108.837 108.800 0.062 0.000 5.446 445 G HA2 0.000 3.945 3.960 -0.025 0.000 0.244 445 G HA3 0.000 3.945 3.960 -0.025 0.000 0.244 445 G CA 0.000 45.145 45.100 0.075 0.000 0.502 445 G HN 0.000 nan 8.290 nan 0.000 0.925