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 3bxh_1_B DATA FIRST_RESID 86 DATA SEQUENCE SNAKDVLGLT LLEKTLKERL NLKDAIIVSG DSDQSPWVKK EMGRAAVACM DATA SEQUENCE KKRFSGKNIV AVTGGTTIEA VAEMMTPDSK NRELLFVPAR GGLGEDVKNQ DATA SEQUENCE ANTICAHMAE KASGTYRLLF VPGQLSQGAY SSIIEEPSVK EVLNTIKSAS DATA SEQUENCE MLVHGIGEAK TMAQRRNTPL EDLKKIDDND AVTEAFGYYF NADGEVVHKV DATA SEQUENCE HSVGMQLDDI DAIPDIIAVA GGSSKAEAIE AYFKKPRNTV LVTDEGAAKK DATA SEQUENCE LLR 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 86 S HA 0.000 nan 4.470 nan 0.000 0.327 86 S C 0.000 174.598 174.600 -0.003 0.000 1.055 86 S CA 0.000 58.198 58.200 -0.004 0.000 1.107 86 S CB 0.000 63.198 63.200 -0.004 0.000 0.593 87 N N 2.956 121.655 118.700 -0.002 0.000 2.120 87 N HA -0.015 4.725 4.740 -0.000 0.000 0.188 87 N C 2.097 177.607 175.510 0.001 0.000 1.024 87 N CA 1.874 54.923 53.050 -0.001 0.000 0.852 87 N CB -0.590 37.896 38.487 -0.001 0.000 1.003 87 N HN 0.788 nan 8.380 nan 0.000 0.424 88 A N 1.222 124.043 122.820 0.002 0.000 1.865 88 A HA -0.175 4.145 4.320 -0.000 0.000 0.217 88 A C 2.103 179.691 177.584 0.006 0.000 1.191 88 A CA 1.531 53.571 52.037 0.005 0.000 0.623 88 A CB -0.442 18.562 19.000 0.007 0.000 0.826 88 A HN 0.251 nan 8.150 nan 0.000 0.444 89 K N -0.689 119.713 120.400 0.004 0.000 2.057 89 K HA -0.155 4.164 4.320 -0.000 0.000 0.207 89 K C 1.660 178.260 176.600 0.001 0.000 1.049 89 K CA 1.457 57.745 56.287 0.002 0.000 0.931 89 K CB -0.300 32.199 32.500 -0.002 0.000 0.714 89 K HN 0.409 nan 8.250 nan 0.000 0.440 90 D N 0.389 120.788 120.400 -0.001 0.000 2.087 90 D HA -0.160 4.480 4.640 -0.000 0.000 0.192 90 D C 1.970 178.271 176.300 0.001 0.000 0.993 90 D CA 1.659 55.658 54.000 -0.001 0.000 0.828 90 D CB -0.394 40.405 40.800 -0.002 0.000 0.968 90 D HN 0.122 nan 8.370 nan 0.000 0.448 91 V N -0.739 119.177 119.914 0.002 0.000 2.490 91 V HA -0.135 3.985 4.120 -0.000 0.000 0.250 91 V C 2.234 178.332 176.094 0.006 0.000 1.061 91 V CA 1.237 63.539 62.300 0.004 0.000 1.064 91 V CB -0.933 30.892 31.823 0.004 0.000 0.670 91 V HN 0.129 nan 8.190 nan 0.000 0.461 92 L N 1.134 122.362 121.223 0.008 0.000 2.554 92 L HA 0.392 4.732 4.340 -0.000 0.000 0.226 92 L C 2.049 178.924 176.870 0.007 0.000 1.137 92 L CA 0.850 55.697 54.840 0.011 0.000 0.863 92 L CB -0.589 41.479 42.059 0.016 0.000 0.985 92 L HN 0.641 nan 8.230 nan 0.000 0.451 93 G N -0.194 108.608 108.800 0.003 0.000 2.159 93 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.256 93 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.256 93 G C 0.859 175.758 174.900 -0.002 0.000 0.977 93 G CA 0.445 45.545 45.100 0.000 0.000 0.652 93 G HN 0.316 nan 8.290 nan 0.000 0.531 94 L N 0.063 121.285 121.223 -0.002 0.000 2.156 94 L HA -0.024 4.316 4.340 -0.000 0.000 0.208 94 L C 3.034 179.898 176.870 -0.010 0.000 1.095 94 L CA 1.851 56.688 54.840 -0.005 0.000 0.770 94 L CB -0.788 41.269 42.059 -0.002 0.000 0.914 94 L HN 0.309 nan 8.230 nan 0.000 0.439 95 T N 0.524 115.073 114.554 -0.009 0.000 2.684 95 T HA -0.224 4.126 4.350 -0.000 0.000 0.267 95 T C 1.832 176.524 174.700 -0.014 0.000 1.036 95 T CA 1.593 63.686 62.100 -0.012 0.000 1.148 95 T CB -0.277 68.586 68.868 -0.009 0.000 0.863 95 T HN 0.124 nan 8.240 nan 0.000 0.436 96 L N 0.766 121.982 121.223 -0.011 0.000 2.056 96 L HA 0.106 4.446 4.340 -0.000 0.000 0.207 96 L C 2.170 179.031 176.870 -0.015 0.000 1.078 96 L CA 1.410 56.243 54.840 -0.012 0.000 0.749 96 L CB -0.927 41.127 42.059 -0.009 0.000 0.901 96 L HN 0.152 nan 8.230 nan 0.000 0.433 97 L N -0.238 120.976 121.223 -0.014 0.000 2.046 97 L HA -0.214 4.126 4.340 -0.000 0.000 0.208 97 L C 2.426 179.281 176.870 -0.025 0.000 1.077 97 L CA 1.793 56.623 54.840 -0.017 0.000 0.747 97 L CB -0.601 41.449 42.059 -0.014 0.000 0.896 97 L HN 0.399 nan 8.230 nan 0.000 0.432 98 E N -0.698 119.486 120.200 -0.026 0.000 2.051 98 E HA -0.293 4.057 4.350 -0.000 0.000 0.192 98 E C 2.155 178.731 176.600 -0.040 0.000 0.991 98 E CA 1.456 57.834 56.400 -0.036 0.000 0.799 98 E CB -0.209 29.471 29.700 -0.034 0.000 0.748 98 E HN 0.433 nan 8.360 nan 0.000 0.449 99 K N 0.532 120.914 120.400 -0.031 0.000 2.057 99 K HA -0.150 4.170 4.320 -0.000 0.000 0.207 99 K C 2.076 178.657 176.600 -0.033 0.000 1.049 99 K CA 1.752 58.021 56.287 -0.031 0.000 0.931 99 K CB -0.041 32.445 32.500 -0.023 0.000 0.714 99 K HN 0.030 nan 8.250 nan 0.000 0.440 100 T N 1.876 116.413 114.554 -0.028 0.000 2.746 100 T HA -0.150 4.199 4.350 -0.000 0.000 0.267 100 T C 1.722 176.401 174.700 -0.034 0.000 1.039 100 T CA 1.224 63.308 62.100 -0.026 0.000 1.142 100 T CB -0.187 68.669 68.868 -0.019 0.000 0.866 100 T HN 0.146 nan 8.240 nan 0.000 0.444 101 L N 1.438 122.637 121.223 -0.041 0.000 2.027 101 L HA 0.041 4.381 4.340 -0.000 0.000 0.206 101 L C 2.416 179.237 176.870 -0.081 0.000 1.074 101 L CA 1.820 56.627 54.840 -0.055 0.000 0.745 101 L CB -0.537 41.486 42.059 -0.060 0.000 0.898 101 L HN 0.108 nan 8.230 nan 0.000 0.433 102 K N -0.440 119.909 120.400 -0.084 0.000 2.032 102 K HA -0.252 4.068 4.320 -0.000 0.000 0.209 102 K C 1.953 178.506 176.600 -0.079 0.000 1.048 102 K CA 2.122 58.350 56.287 -0.098 0.000 0.927 102 K CB -0.177 32.276 32.500 -0.079 0.000 0.712 102 K HN 0.464 nan 8.250 nan 0.000 0.441 103 E N -0.222 119.946 120.200 -0.054 0.000 2.106 103 E HA -0.205 4.145 4.350 -0.000 0.000 0.192 103 E C 2.113 178.692 176.600 -0.036 0.000 0.984 103 E CA 0.993 57.369 56.400 -0.040 0.000 0.806 103 E CB -0.016 29.666 29.700 -0.029 0.000 0.750 103 E HN 0.173 nan 8.360 nan 0.000 0.458 104 R N 0.935 121.413 120.500 -0.036 0.000 2.081 104 R HA -0.067 4.273 4.340 -0.000 0.000 0.235 104 R C 1.652 177.938 176.300 -0.024 0.000 1.131 104 R CA 1.349 57.435 56.100 -0.024 0.000 0.960 104 R CB -0.162 30.127 30.300 -0.019 0.000 0.856 104 R HN 0.159 nan 8.270 nan 0.000 0.436 105 L N 0.061 121.253 121.223 -0.053 0.000 2.640 105 L HA 0.204 4.544 4.340 -0.000 0.000 0.230 105 L C 0.188 177.017 176.870 -0.068 0.000 1.123 105 L CA -0.056 54.751 54.840 -0.055 0.000 0.900 105 L CB -0.248 41.727 42.059 -0.139 0.000 1.146 105 L HN 0.305 nan 8.230 nan 0.000 0.484 106 N N 1.516 120.176 118.700 -0.067 0.000 2.705 106 N HA -0.208 4.532 4.740 -0.000 0.000 0.255 106 N C -0.583 174.876 175.510 -0.084 0.000 1.008 106 N CA 0.493 53.509 53.050 -0.057 0.000 0.742 106 N CB -1.182 37.290 38.487 -0.026 0.000 0.906 106 N HN 0.281 nan 8.380 nan 0.000 0.541 107 L N 0.192 121.328 121.223 -0.145 0.000 2.421 107 L HA 0.238 4.578 4.340 -0.000 0.000 0.263 107 L C 1.896 178.705 176.870 -0.102 0.000 1.122 107 L CA -0.575 54.152 54.840 -0.189 0.000 0.804 107 L CB 0.645 42.527 42.059 -0.296 0.000 1.150 107 L HN 0.216 nan 8.230 nan 0.000 0.457 108 K N -0.139 120.217 120.400 -0.073 0.000 2.057 108 K HA -0.060 4.260 4.320 -0.000 0.000 0.206 108 K C -0.209 176.359 176.600 -0.053 0.000 1.050 108 K CA 1.285 57.547 56.287 -0.042 0.000 0.935 108 K CB 0.316 32.808 32.500 -0.014 0.000 0.715 108 K HN 0.579 nan 8.250 nan 0.000 0.439 109 D N -2.338 118.017 120.400 -0.075 0.000 2.653 109 D HA 0.329 4.969 4.640 -0.000 0.000 0.258 109 D C -1.935 174.304 176.300 -0.102 0.000 1.252 109 D CA -0.383 53.572 54.000 -0.075 0.000 0.777 109 D CB 2.026 42.795 40.800 -0.052 0.000 1.339 109 D HN 0.128 nan 8.370 nan 0.000 0.422 110 A N 1.158 123.923 122.820 -0.091 0.000 2.356 110 A HA 0.739 5.059 4.320 -0.000 0.000 0.310 110 A C -1.161 176.385 177.584 -0.064 0.000 1.075 110 A CA -0.434 51.545 52.037 -0.097 0.000 0.746 110 A CB 0.695 19.633 19.000 -0.103 0.000 1.221 110 A HN 0.327 nan 8.150 nan 0.000 0.443 111 I N 2.643 123.179 120.570 -0.057 0.000 2.418 111 I HA 0.463 4.633 4.170 -0.000 0.000 0.287 111 I C -0.563 175.533 176.117 -0.035 0.000 1.008 111 I CA 0.045 61.321 61.300 -0.040 0.000 1.104 111 I CB 1.627 39.606 38.000 -0.036 0.000 1.264 111 I HN 0.528 nan 8.210 nan 0.000 0.438 112 I N 6.828 127.382 120.570 -0.027 0.000 2.436 112 I HA 0.498 4.668 4.170 -0.000 0.000 0.289 112 I C -0.265 175.844 176.117 -0.013 0.000 1.010 112 I CA -1.081 60.206 61.300 -0.023 0.000 1.098 112 I CB 1.913 39.899 38.000 -0.023 0.000 1.266 112 I HN 0.314 nan 8.210 nan 0.000 0.434 113 V N 2.063 121.970 119.914 -0.011 0.000 2.837 113 V HA 0.555 4.675 4.120 -0.000 0.000 0.310 113 V C 0.396 176.489 176.094 -0.000 0.000 1.059 113 V CA -0.453 61.848 62.300 0.002 0.000 1.004 113 V CB 1.559 33.387 31.823 0.008 0.000 1.045 113 V HN 0.716 nan 8.190 nan 0.000 0.465 114 S N 2.088 117.802 115.700 0.024 0.000 2.568 114 S HA 0.599 5.069 4.470 -0.000 0.000 0.282 114 S C 0.584 175.176 174.600 -0.013 0.000 1.338 114 S CA 0.683 58.898 58.200 0.025 0.000 1.045 114 S CB 0.347 63.590 63.200 0.072 0.000 0.873 114 S HN 2.228 nan 8.310 nan 0.000 0.516 115 G N 1.656 110.435 108.800 -0.034 0.000 2.685 115 G HA2 -0.042 3.917 3.960 -0.000 0.000 0.387 115 G HA3 -0.042 3.917 3.960 -0.000 0.000 0.387 115 G C -1.395 173.427 174.900 -0.130 0.000 1.324 115 G CA -0.409 44.630 45.100 -0.102 0.000 0.878 115 G HN 0.727 nan 8.290 nan 0.000 0.527 116 D N -0.514 119.779 120.400 -0.179 0.000 2.462 116 D HA 0.564 5.204 4.640 -0.000 0.000 0.245 116 D C 1.659 177.839 176.300 -0.201 0.000 1.122 116 D CA 0.371 54.283 54.000 -0.148 0.000 0.864 116 D CB 1.205 41.944 40.800 -0.102 0.000 1.098 116 D HN 0.787 nan 8.370 nan 0.000 0.541 117 S N 2.445 118.040 115.700 -0.175 0.000 2.442 117 S HA -0.171 4.299 4.470 -0.000 0.000 0.236 117 S C 1.082 175.603 174.600 -0.131 0.000 1.007 117 S CA 0.721 58.815 58.200 -0.176 0.000 0.965 117 S CB 0.065 63.192 63.200 -0.123 0.000 0.773 117 S HN 0.393 nan 8.310 nan 0.000 0.504 118 D N 1.052 121.392 120.400 -0.100 0.000 2.269 118 D HA 0.024 4.663 4.640 -0.000 0.000 0.208 118 D C 2.068 178.320 176.300 -0.079 0.000 0.963 118 D CA 0.792 54.748 54.000 -0.072 0.000 0.864 118 D CB -0.054 40.716 40.800 -0.050 0.000 0.936 118 D HN 0.439 nan 8.370 nan 0.000 0.505 119 Q N -0.489 119.243 119.800 -0.113 0.000 2.442 119 Q HA 0.195 4.535 4.340 -0.000 0.000 0.228 119 Q C 0.168 176.075 176.000 -0.155 0.000 0.902 119 Q CA 0.447 56.185 55.803 -0.108 0.000 0.933 119 Q CB 0.777 29.456 28.738 -0.097 0.000 1.071 119 Q HN -0.013 nan 8.270 nan 0.000 0.562 120 S N 2.179 117.703 115.700 -0.294 0.000 2.640 120 S HA 0.320 4.790 4.470 -0.000 0.000 0.320 120 S C -2.107 172.215 174.600 -0.464 0.000 1.097 120 S CA -1.056 56.838 58.200 -0.510 0.000 1.092 120 S CB 2.100 64.613 63.200 -1.144 0.000 0.988 120 S HN -0.059 nan 8.310 nan 0.000 0.470 121 P HA -0.074 nan 4.420 nan 0.000 0.218 121 P C 1.257 178.547 177.300 -0.018 0.000 1.149 121 P CA 0.741 63.809 63.100 -0.054 0.000 0.817 121 P CB -0.036 31.700 31.700 0.060 0.000 0.785 122 W N -0.902 120.396 121.300 -0.004 0.000 2.525 122 W HA -0.015 4.644 4.660 -0.000 0.000 0.259 122 W C 1.208 177.724 176.519 -0.005 0.000 1.253 122 W CA 0.286 57.628 57.345 -0.005 0.000 1.262 122 W CB -1.750 27.706 29.460 -0.005 0.000 1.122 122 W HN -0.304 nan 8.180 nan 0.000 0.607 123 V N 2.052 121.652 119.914 -0.524 0.000 2.427 123 V HA -0.303 3.817 4.120 -0.000 0.000 0.248 123 V C 2.744 178.760 176.094 -0.130 0.000 1.051 123 V CA 2.380 64.462 62.300 -0.363 0.000 1.048 123 V CB -1.007 30.537 31.823 -0.466 0.000 0.666 123 V HN 0.327 nan 8.190 nan 0.000 0.456 124 K N 0.286 120.623 120.400 -0.105 0.000 2.097 124 K HA -0.209 4.111 4.320 -0.000 0.000 0.206 124 K C 2.182 178.779 176.600 -0.005 0.000 1.049 124 K CA 1.467 57.726 56.287 -0.046 0.000 0.933 124 K CB -0.069 32.408 32.500 -0.038 0.000 0.717 124 K HN 0.416 nan 8.250 nan 0.000 0.442 125 K N 0.236 120.653 120.400 0.028 0.000 2.097 125 K HA -0.102 4.218 4.320 -0.000 0.000 0.205 125 K C 1.972 178.605 176.600 0.056 0.000 1.050 125 K CA 1.188 57.507 56.287 0.052 0.000 0.938 125 K CB 0.066 32.621 32.500 0.092 0.000 0.718 125 K HN 0.130 nan 8.250 nan 0.000 0.442 126 E N 0.668 120.914 120.200 0.076 0.000 2.150 126 E HA -0.125 4.224 4.350 -0.000 0.000 0.193 126 E C 1.958 178.575 176.600 0.029 0.000 0.985 126 E CA 1.088 57.531 56.400 0.071 0.000 0.814 126 E CB -0.069 29.699 29.700 0.113 0.000 0.752 126 E HN 0.375 nan 8.360 nan 0.000 0.466 127 M N -0.095 119.509 119.600 0.007 0.000 2.117 127 M HA -0.101 4.378 4.480 -0.000 0.000 0.262 127 M C 2.329 178.629 176.300 -0.001 0.000 1.065 127 M CA 1.668 56.965 55.300 -0.006 0.000 1.114 127 M CB -0.597 31.992 32.600 -0.018 0.000 1.361 127 M HN 0.132 nan 8.290 nan 0.000 0.408 128 G N 0.021 108.824 108.800 0.005 0.000 2.446 128 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.217 128 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.217 128 G C 1.606 176.511 174.900 0.009 0.000 1.168 128 G CA 0.874 45.979 45.100 0.008 0.000 0.771 128 G HN 0.377 nan 8.290 nan 0.000 0.551 129 R N 0.520 121.029 120.500 0.015 0.000 2.081 129 R HA -0.021 4.319 4.340 -0.000 0.000 0.235 129 R C 2.898 179.199 176.300 0.003 0.000 1.131 129 R CA 1.484 57.592 56.100 0.013 0.000 0.960 129 R CB -0.395 29.919 30.300 0.023 0.000 0.856 129 R HN 0.311 nan 8.270 nan 0.000 0.436 130 A N 0.609 123.430 122.820 0.001 0.000 1.902 130 A HA -0.093 4.227 4.320 -0.000 0.000 0.217 130 A C 2.322 179.894 177.584 -0.021 0.000 1.181 130 A CA 1.637 53.668 52.037 -0.010 0.000 0.623 130 A CB -0.654 18.341 19.000 -0.008 0.000 0.818 130 A HN 0.528 nan 8.150 nan 0.000 0.443 131 A N -0.541 122.269 122.820 -0.017 0.000 1.902 131 A HA -0.006 4.314 4.320 -0.000 0.000 0.217 131 A C 2.227 179.792 177.584 -0.032 0.000 1.181 131 A CA 1.762 53.786 52.037 -0.022 0.000 0.623 131 A CB -0.957 18.038 19.000 -0.010 0.000 0.818 131 A HN 0.381 nan 8.150 nan 0.000 0.443 132 V N -0.069 119.835 119.914 -0.017 0.000 2.287 132 V HA -0.286 3.834 4.120 -0.000 0.000 0.248 132 V C 3.074 179.126 176.094 -0.070 0.000 1.053 132 V CA 2.025 64.313 62.300 -0.020 0.000 1.027 132 V CB -1.264 30.565 31.823 0.011 0.000 0.646 132 V HN 0.631 nan 8.190 nan 0.000 0.447 133 A N -1.067 121.721 122.820 -0.054 0.000 1.908 133 A HA -0.287 4.033 4.320 -0.000 0.000 0.218 133 A C 2.379 179.899 177.584 -0.107 0.000 1.181 133 A CA 2.326 54.323 52.037 -0.067 0.000 0.627 133 A CB -1.204 17.773 19.000 -0.039 0.000 0.818 133 A HN 0.595 nan 8.150 nan 0.000 0.445 134 C N -1.033 118.209 119.300 -0.097 0.000 2.413 134 C HA -0.161 4.299 4.460 -0.000 0.000 0.276 134 C C 2.904 177.779 174.990 -0.192 0.000 1.236 134 C CA 1.497 60.449 59.018 -0.110 0.000 1.735 134 C CB -1.322 26.374 27.740 -0.075 0.000 2.031 134 C HN 0.661 nan 8.230 nan 0.000 0.474 135 M N 0.284 119.733 119.600 -0.251 0.000 2.080 135 M HA -0.193 4.287 4.480 -0.000 0.000 0.260 135 M C 2.260 177.958 176.300 -1.004 0.000 1.068 135 M CA 1.837 56.839 55.300 -0.496 0.000 1.109 135 M CB -0.491 31.887 32.600 -0.370 0.000 1.342 135 M HN 0.348 nan 8.290 nan 0.000 0.405 136 K N 0.115 120.069 120.400 -0.744 0.000 2.147 136 K HA -0.173 4.147 4.320 -0.000 0.000 0.205 136 K C 2.011 178.426 176.600 -0.309 0.000 1.049 136 K CA 1.111 57.038 56.287 -0.599 0.000 0.936 136 K CB -0.207 32.177 32.500 -0.194 0.000 0.722 136 K HN 0.256 nan 8.250 nan 0.000 0.446 137 K N 1.205 121.470 120.400 -0.224 0.000 2.147 137 K HA -0.129 4.191 4.320 -0.000 0.000 0.205 137 K C 1.710 178.251 176.600 -0.098 0.000 1.049 137 K CA 1.258 57.475 56.287 -0.116 0.000 0.936 137 K CB 0.166 32.612 32.500 -0.090 0.000 0.722 137 K HN 0.031 nan 8.250 nan 0.000 0.446 138 R N -0.761 119.642 120.500 -0.162 0.000 2.290 138 R HA 0.116 4.456 4.340 -0.000 0.000 0.197 138 R C -0.087 176.243 176.300 0.050 0.000 0.913 138 R CA -0.414 55.646 56.100 -0.067 0.000 1.040 138 R CB 0.202 30.462 30.300 -0.065 0.000 0.992 138 R HN -0.024 nan 8.270 nan 0.000 0.500 139 F N 1.411 121.362 119.950 0.001 0.000 2.595 139 F HA -0.028 4.499 4.527 -0.000 0.000 0.359 139 F C 1.528 177.321 175.800 -0.011 0.000 1.147 139 F CA -0.620 57.374 58.000 -0.010 0.000 1.341 139 F CB 0.334 39.331 39.000 -0.005 0.000 1.104 139 F HN -0.011 nan 8.300 nan 0.000 0.603 140 S N 0.722 116.530 115.700 0.179 0.000 2.721 140 S HA 0.623 5.093 4.470 -0.000 0.000 0.296 140 S C 1.310 175.931 174.600 0.035 0.000 1.093 140 S CA -0.267 57.982 58.200 0.081 0.000 0.959 140 S CB 0.771 63.997 63.200 0.044 0.000 1.301 140 S HN 0.656 nan 8.310 nan 0.000 0.550 141 G N -0.096 108.709 108.800 0.009 0.000 2.432 141 G HA2 0.075 4.035 3.960 -0.000 0.000 0.219 141 G HA3 0.075 4.035 3.960 -0.000 0.000 0.219 141 G C 0.248 175.118 174.900 -0.050 0.000 1.135 141 G CA 0.500 45.592 45.100 -0.013 0.000 0.767 141 G HN 0.549 nan 8.290 nan 0.000 0.550 142 K N 0.603 120.966 120.400 -0.062 0.000 2.443 142 K HA 0.343 4.663 4.320 -0.000 0.000 0.252 142 K C -1.414 175.113 176.600 -0.122 0.000 0.933 142 K CA -0.616 55.613 56.287 -0.096 0.000 0.792 142 K CB 1.793 34.252 32.500 -0.069 0.000 1.185 142 K HN 0.034 nan 8.250 nan 0.000 0.425 143 N N 3.407 121.986 118.700 -0.201 0.000 2.310 143 N HA 0.426 5.166 4.740 -0.000 0.000 0.292 143 N C -1.050 174.299 175.510 -0.268 0.000 1.049 143 N CA -0.549 52.355 53.050 -0.242 0.000 0.849 143 N CB 2.258 40.487 38.487 -0.430 0.000 1.532 143 N HN 0.381 nan 8.380 nan 0.000 0.479 144 I N 1.938 122.394 120.570 -0.190 0.000 2.382 144 I HA 0.270 4.440 4.170 -0.000 0.000 0.285 144 I C -0.445 175.575 176.117 -0.162 0.000 1.007 144 I CA -0.830 60.360 61.300 -0.183 0.000 1.142 144 I CB 1.661 39.598 38.000 -0.105 0.000 1.289 144 I HN 0.066 nan 8.210 nan 0.000 0.453 145 V N 6.084 125.850 119.914 -0.247 0.000 2.328 145 V HA 0.538 4.658 4.120 -0.000 0.000 0.278 145 V C 0.511 176.614 176.094 0.015 0.000 1.021 145 V CA -0.558 61.666 62.300 -0.127 0.000 0.838 145 V CB 1.322 32.993 31.823 -0.253 0.000 0.999 145 V HN 0.788 nan 8.190 nan 0.000 0.447 146 A N 5.421 128.266 122.820 0.041 0.000 2.301 146 A HA 0.837 5.157 4.320 -0.000 0.000 0.298 146 A C -0.203 177.442 177.584 0.102 0.000 1.185 146 A CA -0.403 51.668 52.037 0.057 0.000 0.830 146 A CB 1.110 20.113 19.000 0.005 0.000 1.112 146 A HN 1.340 nan 8.150 nan 0.000 0.508 147 V N 0.527 120.510 119.914 0.115 0.000 2.823 147 V HA 0.900 5.020 4.120 -0.000 0.000 0.312 147 V C 0.073 176.224 176.094 0.096 0.000 1.072 147 V CA -0.033 62.342 62.300 0.125 0.000 0.937 147 V CB 1.232 33.142 31.823 0.146 0.000 1.013 147 V HN 1.189 nan 8.190 nan 0.000 0.430 148 T N 1.175 115.799 114.554 0.116 0.000 2.897 148 T HA 0.811 5.161 4.350 -0.000 0.000 0.278 148 T C 0.654 175.398 174.700 0.073 0.000 0.981 148 T CA 0.071 62.236 62.100 0.109 0.000 0.973 148 T CB 1.316 70.287 68.868 0.171 0.000 1.092 148 T HN 1.470 nan 8.240 nan 0.000 0.543 149 G N -1.275 107.559 108.800 0.056 0.000 2.531 149 G HA2 0.623 4.583 3.960 -0.000 0.000 0.253 149 G HA3 0.623 4.583 3.960 -0.000 0.000 0.253 149 G C 0.499 175.423 174.900 0.040 0.000 1.439 149 G CA -0.431 44.690 45.100 0.036 0.000 1.056 149 G HN 1.843 nan 8.290 nan 0.000 0.555 150 G N -2.950 105.868 108.800 0.030 0.000 2.662 150 G HA2 0.205 4.165 3.960 -0.000 0.000 0.686 150 G HA3 0.205 4.165 3.960 -0.000 0.000 0.686 150 G C 0.820 175.735 174.900 0.025 0.000 1.271 150 G CA 0.641 45.757 45.100 0.025 0.000 0.816 150 G HN 1.660 nan 8.290 nan 0.000 0.608 151 T N -2.865 111.701 114.554 0.019 0.000 2.951 151 T HA -0.004 4.346 4.350 -0.000 0.000 0.268 151 T C 2.275 176.983 174.700 0.014 0.000 1.073 151 T CA 2.578 64.689 62.100 0.018 0.000 1.134 151 T CB -0.308 68.568 68.868 0.012 0.000 0.884 151 T HN 0.837 nan 8.240 nan 0.000 0.479 152 T N 2.556 117.115 114.554 0.009 0.000 2.812 152 T HA 0.125 4.475 4.350 -0.000 0.000 0.264 152 T C 1.809 176.515 174.700 0.011 0.000 1.042 152 T CA 0.772 62.874 62.100 0.003 0.000 1.140 152 T CB -0.195 68.669 68.868 -0.006 0.000 0.870 152 T HN 0.264 nan 8.240 nan 0.000 0.445 153 I N 1.623 122.205 120.570 0.021 0.000 2.546 153 I HA -0.013 4.156 4.170 -0.000 0.000 0.255 153 I C 2.499 178.633 176.117 0.030 0.000 1.163 153 I CA 1.023 62.341 61.300 0.030 0.000 1.457 153 I CB -1.252 36.776 38.000 0.047 0.000 1.092 153 I HN 0.235 nan 8.210 nan 0.000 0.434 154 E N 2.010 122.230 120.200 0.033 0.000 2.110 154 E HA -0.172 4.178 4.350 -0.000 0.000 0.193 154 E C 2.224 178.837 176.600 0.021 0.000 0.988 154 E CA 1.773 58.199 56.400 0.044 0.000 0.804 154 E CB -0.151 29.583 29.700 0.056 0.000 0.745 154 E HN 0.381 nan 8.360 nan 0.000 0.458 155 A N 0.040 122.868 122.820 0.013 0.000 1.933 155 A HA -0.113 4.207 4.320 -0.000 0.000 0.218 155 A C 2.482 180.070 177.584 0.006 0.000 1.175 155 A CA 1.540 53.581 52.037 0.007 0.000 0.628 155 A CB -0.697 18.307 19.000 0.007 0.000 0.814 155 A HN 0.195 nan 8.150 nan 0.000 0.444 156 V N 0.003 119.923 119.914 0.010 0.000 2.287 156 V HA -0.287 3.833 4.120 -0.000 0.000 0.248 156 V C 3.064 179.162 176.094 0.006 0.000 1.053 156 V CA 2.028 64.336 62.300 0.014 0.000 1.027 156 V CB -1.411 30.427 31.823 0.026 0.000 0.646 156 V HN 0.612 nan 8.190 nan 0.000 0.447 157 A N -0.011 122.808 122.820 -0.003 0.000 1.908 157 A HA -0.292 4.028 4.320 -0.000 0.000 0.218 157 A C 2.205 179.766 177.584 -0.039 0.000 1.181 157 A CA 2.222 54.241 52.037 -0.031 0.000 0.627 157 A CB -0.576 18.421 19.000 -0.006 0.000 0.818 157 A HN 0.562 nan 8.150 nan 0.000 0.445 158 E N -0.709 119.470 120.200 -0.034 0.000 2.153 158 E HA -0.118 4.232 4.350 -0.000 0.000 0.194 158 E C 1.691 178.274 176.600 -0.027 0.000 0.988 158 E CA 1.302 57.673 56.400 -0.048 0.000 0.811 158 E CB -0.177 29.498 29.700 -0.041 0.000 0.746 158 E HN 0.462 nan 8.360 nan 0.000 0.466 159 M N -0.231 119.363 119.600 -0.010 0.000 2.561 159 M HA 0.185 4.665 4.480 -0.000 0.000 0.238 159 M C 0.553 176.858 176.300 0.008 0.000 1.131 159 M CA -0.015 55.286 55.300 0.002 0.000 1.046 159 M CB -0.749 31.857 32.600 0.010 0.000 1.532 159 M HN 0.184 nan 8.290 nan 0.000 0.497 160 M N 1.986 121.588 119.600 0.003 0.000 2.248 160 M HA 0.199 4.679 4.480 -0.000 0.000 0.337 160 M C 0.215 176.531 176.300 0.026 0.000 1.121 160 M CA 0.497 55.810 55.300 0.023 0.000 1.155 160 M CB 0.498 33.097 32.600 -0.000 0.000 1.514 160 M HN 0.317 nan 8.290 nan 0.000 0.452 161 T N 2.367 116.955 114.554 0.056 0.000 2.883 161 T HA 0.790 5.140 4.350 -0.000 0.000 0.296 161 T C -2.878 171.875 174.700 0.088 0.000 1.117 161 T CA -1.840 60.293 62.100 0.054 0.000 1.006 161 T CB 1.202 70.097 68.868 0.045 0.000 1.191 161 T HN 0.463 nan 8.240 nan 0.000 0.508 162 P HA 0.213 nan 4.420 nan 0.000 0.268 162 P C -0.731 176.636 177.300 0.112 0.000 1.208 162 P CA -0.019 63.137 63.100 0.093 0.000 0.777 162 P CB 0.218 31.957 31.700 0.065 0.000 0.875 163 D N 0.343 120.820 120.400 0.129 0.000 2.325 163 D HA 0.056 4.696 4.640 -0.000 0.000 0.251 163 D C 1.024 177.380 176.300 0.094 0.000 1.196 163 D CA 0.158 54.245 54.000 0.144 0.000 0.866 163 D CB 0.456 41.349 40.800 0.156 0.000 1.101 163 D HN 0.181 nan 8.370 nan 0.000 0.476 164 S N 3.463 119.213 115.700 0.083 0.000 2.442 164 S HA -0.162 4.308 4.470 -0.000 0.000 0.236 164 S C 1.437 176.069 174.600 0.053 0.000 1.007 164 S CA 0.716 58.951 58.200 0.058 0.000 0.965 164 S CB -0.106 63.123 63.200 0.048 0.000 0.773 164 S HN 0.483 nan 8.310 nan 0.000 0.504 165 K N 0.978 121.417 120.400 0.065 0.000 2.459 165 K HA 0.136 4.456 4.320 -0.000 0.000 0.193 165 K C 0.264 176.890 176.600 0.043 0.000 1.030 165 K CA 0.219 56.539 56.287 0.055 0.000 1.026 165 K CB -0.230 32.310 32.500 0.067 0.000 0.809 165 K HN 0.328 nan 8.250 nan 0.000 0.504 166 N N 2.018 120.746 118.700 0.046 0.000 2.725 166 N HA -0.184 4.556 4.740 -0.000 0.000 0.251 166 N C -1.121 174.393 175.510 0.007 0.000 1.031 166 N CA 0.573 53.640 53.050 0.028 0.000 0.720 166 N CB -0.786 37.715 38.487 0.023 0.000 0.930 166 N HN 0.213 nan 8.380 nan 0.000 0.543 167 R N 0.241 120.741 120.500 -0.001 0.000 2.649 167 R HA 0.237 4.577 4.340 -0.000 0.000 0.270 167 R C 0.433 176.671 176.300 -0.103 0.000 1.105 167 R CA -0.505 55.568 56.100 -0.045 0.000 1.193 167 R CB 0.590 30.868 30.300 -0.037 0.000 1.120 167 R HN 0.359 nan 8.270 nan 0.000 0.561 168 E N 1.775 121.900 120.200 -0.126 0.000 2.194 168 E HA 0.169 4.519 4.350 -0.000 0.000 0.284 168 E C -1.166 175.289 176.600 -0.241 0.000 1.035 168 E CA -0.249 56.070 56.400 -0.135 0.000 0.836 168 E CB 0.511 30.151 29.700 -0.100 0.000 1.070 168 E HN 0.298 nan 8.360 nan 0.000 0.401 169 L N 5.939 127.022 121.223 -0.233 0.000 2.372 169 L HA 0.419 4.759 4.340 -0.000 0.000 0.274 169 L C -1.116 175.581 176.870 -0.288 0.000 0.988 169 L CA -0.978 53.623 54.840 -0.399 0.000 0.833 169 L CB 1.392 43.245 42.059 -0.344 0.000 1.236 169 L HN 0.495 nan 8.230 nan 0.000 0.410 170 L N 3.723 124.707 121.223 -0.398 0.000 2.356 170 L HA 0.645 4.985 4.340 -0.000 0.000 0.277 170 L C -1.303 175.357 176.870 -0.350 0.000 0.996 170 L CA 0.042 54.758 54.840 -0.207 0.000 0.822 170 L CB 1.284 43.268 42.059 -0.124 0.000 1.256 170 L HN 0.203 nan 8.230 nan 0.000 0.413 171 F N 5.034 125.010 119.950 0.044 0.000 2.443 171 F HA 0.748 5.274 4.527 -0.000 0.000 0.335 171 F C 0.209 176.050 175.800 0.067 0.000 1.104 171 F CA -0.632 57.402 58.000 0.057 0.000 1.013 171 F CB 1.965 41.008 39.000 0.072 0.000 1.136 171 F HN 0.415 nan 8.300 nan 0.000 0.470 172 V N 0.468 120.495 119.914 0.189 0.000 3.078 172 V HA 0.719 4.839 4.120 -0.000 0.000 0.311 172 V C -2.886 173.258 176.094 0.083 0.000 1.138 172 V CA -2.897 59.468 62.300 0.108 0.000 1.007 172 V CB 2.000 33.847 31.823 0.040 0.000 1.045 172 V HN 0.461 nan 8.190 nan 0.000 0.432 173 P HA 0.290 nan 4.420 nan 0.000 0.275 173 P C 0.564 177.871 177.300 0.012 0.000 1.227 173 P CA 0.263 63.371 63.100 0.014 0.000 0.781 173 P CB 1.681 33.360 31.700 -0.035 0.000 0.906 174 A N 4.568 127.400 122.820 0.021 0.000 1.902 174 A HA -0.104 4.216 4.320 -0.000 0.000 0.217 174 A C 1.260 178.848 177.584 0.007 0.000 1.181 174 A CA 1.275 53.313 52.037 0.002 0.000 0.623 174 A CB -0.318 18.676 19.000 -0.009 0.000 0.818 174 A HN 0.589 nan 8.150 nan 0.000 0.443 175 R N -3.945 116.569 120.500 0.022 0.000 3.176 175 R HA 0.452 4.792 4.340 -0.000 0.000 0.247 175 R C 1.036 177.341 176.300 0.007 0.000 1.382 175 R CA -0.229 55.885 56.100 0.023 0.000 1.040 175 R CB 0.107 30.438 30.300 0.053 0.000 1.426 175 R HN 0.106 nan 8.270 nan 0.000 0.485 176 G N -0.644 108.165 108.800 0.015 0.000 2.920 176 G HA2 0.298 4.258 3.960 -0.000 0.000 0.208 176 G HA3 0.298 4.258 3.960 -0.000 0.000 0.208 176 G C 0.794 175.706 174.900 0.020 0.000 1.159 176 G CA 0.679 45.788 45.100 0.016 0.000 0.784 176 G HN 0.809 nan 8.290 nan 0.000 0.535 177 G N -0.112 108.700 108.800 0.020 0.000 2.307 177 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.210 177 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.210 177 G C 0.828 175.748 174.900 0.034 0.000 1.005 177 G CA -0.046 45.068 45.100 0.024 0.000 0.634 177 G HN 1.032 nan 8.290 nan 0.000 0.496 178 L N -1.076 120.171 121.223 0.039 0.000 4.291 178 L HA -0.156 4.184 4.340 -0.000 0.000 0.413 178 L C 1.811 178.712 176.870 0.050 0.000 1.162 178 L CA 1.154 56.017 54.840 0.039 0.000 0.961 178 L CB -1.617 40.458 42.059 0.027 0.000 2.095 178 L HN 2.250 nan 8.230 nan 0.000 0.838 179 G N -1.343 107.488 108.800 0.052 0.000 2.159 179 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.256 179 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.256 179 G C 0.240 175.167 174.900 0.046 0.000 0.977 179 G CA 0.476 45.607 45.100 0.052 0.000 0.652 179 G HN 0.456 nan 8.290 nan 0.000 0.531 180 E N 1.242 121.467 120.200 0.042 0.000 2.390 180 E HA 0.238 4.587 4.350 -0.000 0.000 0.261 180 E C 0.198 176.818 176.600 0.035 0.000 1.076 180 E CA -0.333 56.089 56.400 0.036 0.000 0.905 180 E CB 0.577 30.296 29.700 0.031 0.000 0.984 180 E HN 0.339 nan 8.360 nan 0.000 0.427 181 D N 1.166 121.585 120.400 0.032 0.000 2.382 181 D HA -0.078 4.562 4.640 -0.000 0.000 0.240 181 D C 1.239 177.556 176.300 0.030 0.000 1.146 181 D CA -0.070 53.948 54.000 0.031 0.000 0.897 181 D CB 1.273 42.090 40.800 0.028 0.000 1.197 181 D HN 0.145 nan 8.370 nan 0.000 0.432 182 V N 2.674 122.607 119.914 0.032 0.000 2.380 182 V HA -0.292 3.828 4.120 -0.000 0.000 0.251 182 V C 2.238 178.343 176.094 0.018 0.000 1.063 182 V CA 2.189 64.506 62.300 0.030 0.000 1.055 182 V CB -0.259 31.586 31.823 0.037 0.000 0.657 182 V HN 0.584 nan 8.190 nan 0.000 0.455 183 K N -0.333 120.082 120.400 0.026 0.000 2.103 183 K HA -0.196 4.124 4.320 -0.000 0.000 0.207 183 K C 1.523 178.139 176.600 0.027 0.000 1.048 183 K CA 1.913 58.219 56.287 0.033 0.000 0.930 183 K CB -0.151 32.373 32.500 0.041 0.000 0.716 183 K HN 0.521 nan 8.250 nan 0.000 0.444 184 N N 0.848 119.562 118.700 0.023 0.000 2.280 184 N HA -0.001 4.739 4.740 -0.000 0.000 0.192 184 N C -0.308 175.210 175.510 0.014 0.000 1.109 184 N CA 0.201 53.264 53.050 0.022 0.000 0.855 184 N CB 0.505 39.006 38.487 0.025 0.000 0.974 184 N HN 0.294 nan 8.380 nan 0.000 0.482 185 Q N 0.026 119.829 119.800 0.005 0.000 2.392 185 Q HA 0.249 4.589 4.340 -0.000 0.000 0.262 185 Q C 1.041 177.029 176.000 -0.021 0.000 1.003 185 Q CA -0.201 55.601 55.803 -0.001 0.000 0.888 185 Q CB 0.956 29.694 28.738 0.001 0.000 1.260 185 Q HN 0.159 nan 8.270 nan 0.000 0.435 186 A N 3.441 126.254 122.820 -0.011 0.000 1.917 186 A HA -0.283 4.037 4.320 -0.000 0.000 0.219 186 A C 1.541 179.090 177.584 -0.059 0.000 1.182 186 A CA 1.902 53.929 52.037 -0.016 0.000 0.633 186 A CB -0.383 18.619 19.000 0.004 0.000 0.819 186 A HN 0.765 nan 8.150 nan 0.000 0.448 187 N N -0.385 118.264 118.700 -0.085 0.000 2.149 187 N HA -0.113 4.627 4.740 -0.000 0.000 0.188 187 N C 1.747 177.153 175.510 -0.173 0.000 1.019 187 N CA 1.950 54.921 53.050 -0.131 0.000 0.857 187 N CB -0.753 37.642 38.487 -0.153 0.000 0.997 187 N HN 0.549 nan 8.380 nan 0.000 0.426 188 T N 1.335 115.784 114.554 -0.176 0.000 2.701 188 T HA -0.012 4.338 4.350 -0.000 0.000 0.263 188 T C 2.009 176.445 174.700 -0.440 0.000 1.040 188 T CA 0.580 62.484 62.100 -0.328 0.000 1.147 188 T CB -0.179 68.556 68.868 -0.221 0.000 0.865 188 T HN 0.038 nan 8.240 nan 0.000 0.426 189 I N 1.135 121.586 120.570 -0.199 0.000 2.208 189 I HA -0.178 3.992 4.170 -0.000 0.000 0.245 189 I C 2.794 178.829 176.117 -0.136 0.000 1.097 189 I CA 0.749 61.992 61.300 -0.096 0.000 1.363 189 I CB -0.814 37.176 38.000 -0.016 0.000 1.051 189 I HN 0.390 nan 8.210 nan 0.000 0.413 190 C N 0.407 119.621 119.300 -0.143 0.000 2.413 190 C HA -0.199 4.261 4.460 -0.000 0.000 0.278 190 C C 3.180 177.987 174.990 -0.305 0.000 1.224 190 C CA 1.190 60.132 59.018 -0.127 0.000 1.732 190 C CB -1.395 26.322 27.740 -0.039 0.000 2.050 190 C HN 0.576 nan 8.230 nan 0.000 0.463 191 A N -0.731 121.798 122.820 -0.484 0.000 1.883 191 A HA -0.230 4.090 4.320 -0.000 0.000 0.217 191 A C 1.873 179.176 177.584 -0.468 0.000 1.186 191 A CA 2.161 53.691 52.037 -0.845 0.000 0.624 191 A CB -1.340 17.186 19.000 -0.790 0.000 0.822 191 A HN 0.893 nan 8.150 nan 0.000 0.444 192 H N -1.860 117.024 119.070 -0.310 0.000 2.321 192 H HA -0.102 4.454 4.556 -0.000 0.000 0.300 192 H C 2.228 177.400 175.328 -0.260 0.000 1.087 192 H CA 1.524 57.438 56.048 -0.223 0.000 1.319 192 H CB -0.130 29.544 29.762 -0.147 0.000 1.379 192 H HN 0.511 nan 8.280 nan 0.000 0.501 193 M N 0.473 119.952 119.600 -0.202 0.000 2.086 193 M HA -0.153 4.327 4.480 -0.000 0.000 0.261 193 M C 2.570 178.473 176.300 -0.662 0.000 1.067 193 M CA 1.518 56.578 55.300 -0.399 0.000 1.116 193 M CB -0.023 32.292 32.600 -0.476 0.000 1.348 193 M HN 0.340 nan 8.290 nan 0.000 0.407 194 A N 0.287 122.673 122.820 -0.724 0.000 1.908 194 A HA -0.230 4.090 4.320 -0.000 0.000 0.218 194 A C 1.794 179.305 177.584 -0.121 0.000 1.181 194 A CA 2.160 53.930 52.037 -0.444 0.000 0.627 194 A CB -0.867 18.143 19.000 0.017 0.000 0.818 194 A HN 0.690 nan 8.150 nan 0.000 0.445 195 E N -0.281 119.854 120.200 -0.108 0.000 2.051 195 E HA -0.162 4.188 4.350 -0.000 0.000 0.192 195 E C 2.020 178.606 176.600 -0.024 0.000 0.991 195 E CA 1.173 57.563 56.400 -0.016 0.000 0.799 195 E CB -0.111 29.581 29.700 -0.014 0.000 0.748 195 E HN 0.382 nan 8.360 nan 0.000 0.449 196 K N 0.335 120.695 120.400 -0.068 0.000 2.147 196 K HA -0.067 4.253 4.320 -0.000 0.000 0.205 196 K C 1.936 178.529 176.600 -0.012 0.000 1.049 196 K CA 1.081 57.341 56.287 -0.045 0.000 0.936 196 K CB -0.076 32.385 32.500 -0.064 0.000 0.722 196 K HN 0.081 nan 8.250 nan 0.000 0.446 197 A N 0.535 123.340 122.820 -0.025 0.000 2.208 197 A HA 0.011 4.330 4.320 -0.000 0.000 0.209 197 A C 1.003 178.654 177.584 0.112 0.000 1.161 197 A CA 0.763 52.849 52.037 0.082 0.000 0.782 197 A CB -0.043 19.057 19.000 0.167 0.000 0.816 197 A HN 0.221 nan 8.150 nan 0.000 0.477 198 S N -1.972 113.775 115.700 0.079 0.000 3.641 198 S HA -0.121 4.349 4.470 -0.000 0.000 0.346 198 S C 0.765 175.439 174.600 0.123 0.000 1.074 198 S CA 0.911 59.164 58.200 0.088 0.000 1.026 198 S CB -1.583 61.658 63.200 0.068 0.000 0.908 198 S HN 1.554 nan 8.310 nan 0.000 0.479 199 G N 0.118 109.032 108.800 0.191 0.000 2.828 199 G HA2 0.776 4.736 3.960 -0.000 0.000 0.244 199 G HA3 0.776 4.736 3.960 -0.000 0.000 0.244 199 G C -0.091 174.957 174.900 0.247 0.000 1.365 199 G CA 0.222 45.473 45.100 0.252 0.000 1.041 199 G HN 1.089 nan 8.290 nan 0.000 0.560 200 T N -2.775 111.933 114.554 0.256 0.000 2.926 200 T HA 0.719 5.069 4.350 -0.000 0.000 0.289 200 T C -0.936 173.966 174.700 0.337 0.000 1.054 200 T CA -0.635 61.584 62.100 0.199 0.000 1.015 200 T CB 1.795 70.686 68.868 0.039 0.000 1.167 200 T HN 1.142 nan 8.240 nan 0.000 0.526 201 Y N -1.731 118.640 120.300 0.117 0.000 2.597 201 Y HA 0.814 5.364 4.550 -0.000 0.000 0.340 201 Y C -1.053 174.883 175.900 0.060 0.000 1.097 201 Y CA -1.518 56.653 58.100 0.119 0.000 1.037 201 Y CB 1.635 40.160 38.460 0.109 0.000 1.305 201 Y HN 0.729 nan 8.280 nan 0.000 0.463 202 R N 2.927 123.509 120.500 0.135 0.000 2.514 202 R HA 0.562 4.902 4.340 -0.000 0.000 0.296 202 R C -1.436 174.904 176.300 0.066 0.000 1.012 202 R CA -0.767 55.353 56.100 0.033 0.000 0.897 202 R CB 2.298 32.592 30.300 -0.009 0.000 1.184 202 R HN 0.768 nan 8.270 nan 0.000 0.440 203 L N 2.895 124.134 121.223 0.026 0.000 2.416 203 L HA 0.556 4.896 4.340 -0.000 0.000 0.262 203 L C 0.017 176.648 176.870 -0.398 0.000 1.093 203 L CA -0.885 53.826 54.840 -0.215 0.000 0.801 203 L CB 0.869 42.704 42.059 -0.374 0.000 1.191 203 L HN 0.362 nan 8.230 nan 0.000 0.459 204 L N 1.803 122.699 121.223 -0.545 0.000 2.343 204 L HA 0.431 4.771 4.340 -0.000 0.000 0.278 204 L C -1.474 175.105 176.870 -0.485 0.000 0.996 204 L CA -0.355 54.273 54.840 -0.354 0.000 0.831 204 L CB 1.326 43.285 42.059 -0.166 0.000 1.232 204 L HN 0.430 nan 8.230 nan 0.000 0.413 205 F N 4.962 124.930 119.950 0.029 0.000 2.310 205 F HA 0.370 4.897 4.527 -0.000 0.000 0.365 205 F C -0.067 175.749 175.800 0.027 0.000 1.080 205 F CA -0.643 57.374 58.000 0.029 0.000 1.187 205 F CB 1.233 40.248 39.000 0.025 0.000 1.465 205 F HN -0.017 nan 8.300 nan 0.000 0.496 206 V N 3.563 123.567 119.914 0.151 0.000 2.385 206 V HA 0.347 4.467 4.120 -0.000 0.000 0.277 206 V C -2.211 173.966 176.094 0.139 0.000 1.012 206 V CA -1.809 60.569 62.300 0.130 0.000 0.832 206 V CB 1.332 33.215 31.823 0.099 0.000 1.028 206 V HN 0.352 nan 8.190 nan 0.000 0.436 207 P HA 0.183 nan 4.420 nan 0.000 0.268 207 P C 1.216 178.593 177.300 0.128 0.000 1.205 207 P CA 0.085 63.258 63.100 0.121 0.000 0.771 207 P CB 0.956 32.718 31.700 0.103 0.000 0.858 208 G N 1.704 110.568 108.800 0.107 0.000 2.598 208 G HA2 -0.173 3.786 3.960 -0.000 0.000 0.215 208 G HA3 -0.173 3.786 3.960 -0.000 0.000 0.215 208 G C 0.666 175.616 174.900 0.083 0.000 1.131 208 G CA 0.341 45.506 45.100 0.108 0.000 0.785 208 G HN 0.583 nan 8.290 nan 0.000 0.539 209 Q N -0.046 119.793 119.800 0.065 0.000 2.211 209 Q HA 0.364 4.704 4.340 -0.000 0.000 0.301 209 Q C -0.259 175.761 176.000 0.033 0.000 0.884 209 Q CA -0.385 55.436 55.803 0.030 0.000 1.115 209 Q CB 0.760 29.511 28.738 0.021 0.000 1.217 209 Q HN 0.307 nan 8.270 nan 0.000 0.451 210 L N 1.466 122.729 121.223 0.067 0.000 2.439 210 L HA 0.141 4.481 4.340 -0.000 0.000 0.269 210 L C 0.969 177.867 176.870 0.046 0.000 1.179 210 L CA -0.219 54.672 54.840 0.085 0.000 0.828 210 L CB 0.678 42.840 42.059 0.172 0.000 1.106 210 L HN 0.261 nan 8.230 nan 0.000 0.467 211 S N 1.523 117.249 115.700 0.043 0.000 2.580 211 S HA 0.023 4.493 4.470 -0.000 0.000 0.266 211 S C 0.770 175.399 174.600 0.048 0.000 1.354 211 S CA -0.431 57.782 58.200 0.021 0.000 1.008 211 S CB 0.885 64.099 63.200 0.023 0.000 0.898 211 S HN 0.703 nan 8.310 nan 0.000 0.555 212 Q N 1.401 121.210 119.800 0.014 0.000 2.077 212 Q HA -0.116 4.224 4.340 -0.000 0.000 0.206 212 Q C 2.349 178.416 176.000 0.112 0.000 0.989 212 Q CA 1.797 57.626 55.803 0.043 0.000 0.853 212 Q CB -0.968 27.776 28.738 0.009 0.000 0.907 212 Q HN 0.983 nan 8.270 nan 0.000 0.418 213 G N 0.352 109.196 108.800 0.073 0.000 2.402 213 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.216 213 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.216 213 G C 1.476 176.423 174.900 0.078 0.000 1.162 213 G CA 0.822 45.962 45.100 0.067 0.000 0.777 213 G HN 0.432 nan 8.290 nan 0.000 0.539 214 A N -0.094 122.776 122.820 0.083 0.000 1.933 214 A HA -0.017 4.303 4.320 -0.000 0.000 0.218 214 A C 2.184 179.828 177.584 0.101 0.000 1.175 214 A CA 1.678 53.761 52.037 0.076 0.000 0.628 214 A CB -0.653 18.389 19.000 0.070 0.000 0.814 214 A HN 0.493 nan 8.150 nan 0.000 0.444 215 Y N 1.157 121.475 120.300 0.029 0.000 2.145 215 Y HA -0.199 4.350 4.550 -0.000 0.000 0.286 215 Y C 2.720 178.645 175.900 0.042 0.000 1.145 215 Y CA 1.912 60.040 58.100 0.047 0.000 1.148 215 Y CB -0.444 38.054 38.460 0.063 0.000 0.981 215 Y HN 0.291 nan 8.280 nan 0.000 0.507 216 S N -0.188 115.594 115.700 0.137 0.000 2.374 216 S HA -0.258 4.212 4.470 -0.000 0.000 0.227 216 S C 2.190 176.758 174.600 -0.052 0.000 1.037 216 S CA 1.739 59.963 58.200 0.040 0.000 1.024 216 S CB -0.717 62.538 63.200 0.093 0.000 0.861 216 S HN 0.748 nan 8.310 nan 0.000 0.456 217 S N 1.420 117.102 115.700 -0.029 0.000 2.377 217 S HA 0.100 4.570 4.470 -0.000 0.000 0.223 217 S C 1.806 176.366 174.600 -0.068 0.000 1.030 217 S CA 0.602 58.781 58.200 -0.035 0.000 0.970 217 S CB -0.653 62.542 63.200 -0.009 0.000 0.830 217 S HN 0.469 nan 8.310 nan 0.000 0.473 218 I N 2.677 123.192 120.570 -0.092 0.000 2.286 218 I HA -0.108 4.062 4.170 -0.000 0.000 0.248 218 I C 2.424 178.453 176.117 -0.148 0.000 1.115 218 I CA 1.350 62.593 61.300 -0.095 0.000 1.392 218 I CB -0.528 37.436 38.000 -0.060 0.000 1.065 218 I HN 0.418 nan 8.210 nan 0.000 0.418 219 I N -1.784 118.621 120.570 -0.276 0.000 3.001 219 I HA -0.055 4.115 4.170 -0.000 0.000 0.268 219 I C 1.689 177.725 176.117 -0.135 0.000 1.267 219 I CA 1.134 62.278 61.300 -0.260 0.000 1.472 219 I CB -0.326 37.414 38.000 -0.433 0.000 1.089 219 I HN 0.084 nan 8.210 nan 0.000 0.468 220 E N 1.328 121.467 120.200 -0.102 0.000 2.474 220 E HA 0.104 4.454 4.350 -0.000 0.000 0.194 220 E C 0.180 176.757 176.600 -0.040 0.000 1.041 220 E CA 0.147 56.513 56.400 -0.057 0.000 0.874 220 E CB 0.011 29.686 29.700 -0.041 0.000 0.914 220 E HN 0.555 nan 8.360 nan 0.000 0.498 221 E N 1.741 121.916 120.200 -0.042 0.000 2.366 221 E HA -0.003 4.346 4.350 -0.000 0.000 0.266 221 E C -1.651 174.939 176.600 -0.016 0.000 1.015 221 E CA -1.685 54.701 56.400 -0.023 0.000 0.906 221 E CB 0.853 30.544 29.700 -0.016 0.000 0.979 221 E HN -0.069 nan 8.360 nan 0.000 0.443 222 P HA -0.232 nan 4.420 nan 0.000 0.216 222 P C 1.441 178.739 177.300 -0.002 0.000 1.154 222 P CA 1.809 64.905 63.100 -0.008 0.000 0.865 222 P CB 0.157 31.853 31.700 -0.006 0.000 0.789 223 S N -1.504 114.200 115.700 0.007 0.000 2.382 223 S HA -0.108 4.362 4.470 -0.000 0.000 0.228 223 S C 1.989 176.602 174.600 0.022 0.000 1.027 223 S CA 1.383 59.595 58.200 0.020 0.000 0.991 223 S CB -1.651 61.572 63.200 0.040 0.000 0.823 223 S HN -0.025 nan 8.310 nan 0.000 0.469 224 V N 2.117 122.040 119.914 0.015 0.000 2.379 224 V HA -0.080 4.040 4.120 -0.000 0.000 0.245 224 V C 2.692 178.779 176.094 -0.013 0.000 1.044 224 V CA 1.802 64.104 62.300 0.004 0.000 1.036 224 V CB -0.676 31.139 31.823 -0.013 0.000 0.664 224 V HN 0.452 nan 8.190 nan 0.000 0.453 225 K N -0.024 120.366 120.400 -0.018 0.000 2.063 225 K HA -0.272 4.048 4.320 -0.000 0.000 0.208 225 K C 2.226 178.818 176.600 -0.014 0.000 1.048 225 K CA 2.008 58.283 56.287 -0.019 0.000 0.928 225 K CB -0.185 32.303 32.500 -0.019 0.000 0.713 225 K HN 0.565 nan 8.250 nan 0.000 0.442 226 E N 0.605 120.799 120.200 -0.010 0.000 2.058 226 E HA -0.190 4.160 4.350 -0.000 0.000 0.194 226 E C 1.847 178.440 176.600 -0.013 0.000 0.997 226 E CA 1.415 57.809 56.400 -0.011 0.000 0.801 226 E CB 0.157 29.852 29.700 -0.008 0.000 0.746 226 E HN 0.046 nan 8.360 nan 0.000 0.450 227 V N 1.272 121.179 119.914 -0.011 0.000 2.358 227 V HA -0.249 3.870 4.120 -0.000 0.000 0.246 227 V C 2.489 178.573 176.094 -0.018 0.000 1.047 227 V CA 1.470 63.760 62.300 -0.016 0.000 1.035 227 V CB -0.523 31.287 31.823 -0.021 0.000 0.658 227 V HN 0.329 nan 8.190 nan 0.000 0.452 228 L N 0.438 121.650 121.223 -0.017 0.000 2.042 228 L HA -0.239 4.101 4.340 -0.000 0.000 0.210 228 L C 2.440 179.301 176.870 -0.015 0.000 1.076 228 L CA 2.287 57.118 54.840 -0.015 0.000 0.749 228 L CB -0.815 41.236 42.059 -0.014 0.000 0.893 228 L HN 0.448 nan 8.230 nan 0.000 0.432 229 N N -0.664 118.028 118.700 -0.015 0.000 2.166 229 N HA -0.167 4.573 4.740 -0.000 0.000 0.186 229 N C 1.658 177.156 175.510 -0.019 0.000 1.019 229 N CA 1.795 54.836 53.050 -0.015 0.000 0.856 229 N CB 0.056 38.534 38.487 -0.015 0.000 0.993 229 N HN 0.158 nan 8.380 nan 0.000 0.426 230 T N 0.503 115.045 114.554 -0.020 0.000 2.708 230 T HA -0.082 4.268 4.350 -0.000 0.000 0.266 230 T C 1.872 176.556 174.700 -0.026 0.000 1.037 230 T CA 1.335 63.420 62.100 -0.025 0.000 1.146 230 T CB -0.330 68.524 68.868 -0.024 0.000 0.865 230 T HN 0.231 nan 8.240 nan 0.000 0.435 231 I N 0.879 121.436 120.570 -0.022 0.000 2.264 231 I HA -0.203 3.966 4.170 -0.000 0.000 0.248 231 I C 2.533 178.634 176.117 -0.026 0.000 1.111 231 I CA 1.326 62.612 61.300 -0.023 0.000 1.382 231 I CB -0.368 37.620 38.000 -0.019 0.000 1.060 231 I HN 0.186 nan 8.210 nan 0.000 0.418 232 K N 0.159 120.546 120.400 -0.022 0.000 2.211 232 K HA -0.097 4.223 4.320 -0.000 0.000 0.204 232 K C 1.511 178.097 176.600 -0.024 0.000 1.047 232 K CA 1.183 57.457 56.287 -0.021 0.000 0.935 232 K CB -0.120 32.371 32.500 -0.015 0.000 0.728 232 K HN 0.186 nan 8.250 nan 0.000 0.452 233 S N 0.465 116.149 115.700 -0.026 0.000 2.583 233 S HA 0.219 4.689 4.470 -0.000 0.000 0.239 233 S C -0.139 174.441 174.600 -0.034 0.000 0.966 233 S CA -0.483 57.701 58.200 -0.028 0.000 0.973 233 S CB 0.561 63.744 63.200 -0.028 0.000 0.794 233 S HN 0.292 nan 8.310 nan 0.000 0.463 234 A N 1.824 124.623 122.820 -0.035 0.000 2.546 234 A HA 0.260 4.580 4.320 -0.000 0.000 0.243 234 A C 1.317 178.884 177.584 -0.028 0.000 1.063 234 A CA 0.165 52.180 52.037 -0.037 0.000 0.757 234 A CB 0.145 19.124 19.000 -0.034 0.000 0.991 234 A HN 0.498 nan 8.150 nan 0.000 0.503 235 S N 2.016 117.699 115.700 -0.028 0.000 2.503 235 S HA 0.311 4.781 4.470 -0.000 0.000 0.217 235 S C 0.448 175.058 174.600 0.018 0.000 0.999 235 S CA 0.508 58.703 58.200 -0.009 0.000 0.914 235 S CB -0.109 63.082 63.200 -0.015 0.000 0.782 235 S HN 0.822 nan 8.310 nan 0.000 0.520 236 M N 1.043 120.656 119.600 0.020 0.000 2.421 236 M HA 0.617 5.097 4.480 -0.000 0.000 0.287 236 M C -2.553 173.777 176.300 0.049 0.000 1.183 236 M CA -1.049 54.285 55.300 0.056 0.000 0.916 236 M CB 2.266 34.935 32.600 0.114 0.000 1.701 236 M HN 0.226 nan 8.290 nan 0.000 0.470 237 L N 5.061 126.323 121.223 0.065 0.000 2.381 237 L HA 0.765 5.105 4.340 -0.000 0.000 0.274 237 L C -1.892 175.057 176.870 0.132 0.000 0.988 237 L CA -0.427 54.458 54.840 0.075 0.000 0.824 237 L CB 2.134 44.207 42.059 0.023 0.000 1.263 237 L HN 0.510 nan 8.230 nan 0.000 0.410 238 V N 5.320 125.320 119.914 0.143 0.000 2.350 238 V HA 0.560 4.680 4.120 -0.000 0.000 0.285 238 V C -0.764 175.431 176.094 0.169 0.000 1.014 238 V CA -0.437 61.941 62.300 0.129 0.000 0.831 238 V CB 1.000 32.898 31.823 0.125 0.000 1.000 238 V HN 1.016 nan 8.190 nan 0.000 0.433 239 H N 2.052 121.171 119.070 0.083 0.000 2.928 239 H HA 0.883 5.439 4.556 -0.000 0.000 0.371 239 H C -0.018 175.346 175.328 0.059 0.000 1.186 239 H CA -0.370 55.738 56.048 0.100 0.000 1.134 239 H CB 1.898 31.777 29.762 0.196 0.000 1.824 239 H HN 0.668 nan 8.280 nan 0.000 0.554 240 G N 0.613 109.499 108.800 0.145 0.000 2.522 240 G HA2 0.566 4.525 3.960 -0.000 0.000 0.304 240 G HA3 0.566 4.525 3.960 -0.000 0.000 0.304 240 G C -0.873 174.047 174.900 0.034 0.000 1.210 240 G CA -1.019 44.096 45.100 0.026 0.000 0.960 240 G HN 0.669 nan 8.290 nan 0.000 0.497 241 I N -0.203 120.330 120.570 -0.063 0.000 2.619 241 I HA 0.557 4.727 4.170 -0.000 0.000 0.292 241 I C 0.332 176.402 176.117 -0.079 0.000 1.100 241 I CA -0.708 60.510 61.300 -0.136 0.000 1.043 241 I CB 2.560 40.434 38.000 -0.211 0.000 1.239 241 I HN 0.672 nan 8.210 nan 0.000 0.420 242 G N 3.488 112.239 108.800 -0.080 0.000 2.533 242 G HA2 0.611 4.570 3.960 -0.000 0.000 0.304 242 G HA3 0.611 4.570 3.960 -0.000 0.000 0.304 242 G C -1.171 173.726 174.900 -0.005 0.000 1.263 242 G CA -0.550 44.528 45.100 -0.035 0.000 0.964 242 G HN 0.596 nan 8.290 nan 0.000 0.479 243 E N 0.377 120.590 120.200 0.022 0.000 2.373 243 E HA 0.363 4.712 4.350 -0.000 0.000 0.267 243 E C 1.212 177.865 176.600 0.088 0.000 1.032 243 E CA 0.036 56.467 56.400 0.051 0.000 0.889 243 E CB 1.730 31.456 29.700 0.044 0.000 0.984 243 E HN 0.466 nan 8.360 nan 0.000 0.425 244 A N 4.213 127.115 122.820 0.137 0.000 1.883 244 A HA -0.254 4.066 4.320 -0.000 0.000 0.217 244 A C 1.791 179.499 177.584 0.207 0.000 1.186 244 A CA 1.585 53.777 52.037 0.259 0.000 0.624 244 A CB -0.275 18.886 19.000 0.268 0.000 0.822 244 A HN 0.581 nan 8.150 nan 0.000 0.444 245 K N -1.013 119.447 120.400 0.101 0.000 2.057 245 K HA -0.088 4.232 4.320 -0.000 0.000 0.206 245 K C 2.124 178.759 176.600 0.058 0.000 1.050 245 K CA 1.674 57.992 56.287 0.052 0.000 0.935 245 K CB -0.507 32.008 32.500 0.025 0.000 0.715 245 K HN 0.467 nan 8.250 nan 0.000 0.439 246 T N 1.519 116.109 114.554 0.060 0.000 2.720 246 T HA -0.119 4.230 4.350 -0.000 0.000 0.268 246 T C 1.848 176.587 174.700 0.064 0.000 1.037 246 T CA 1.214 63.342 62.100 0.048 0.000 1.144 246 T CB -0.040 68.850 68.868 0.036 0.000 0.864 246 T HN 0.082 nan 8.240 nan 0.000 0.444 247 M N 1.066 120.725 119.600 0.098 0.000 2.132 247 M HA 0.128 4.608 4.480 -0.000 0.000 0.263 247 M C 2.835 179.236 176.300 0.169 0.000 1.065 247 M CA 1.151 56.521 55.300 0.117 0.000 1.122 247 M CB -1.599 31.054 32.600 0.088 0.000 1.365 247 M HN 0.303 nan 8.290 nan 0.000 0.411 248 A N -0.048 122.895 122.820 0.205 0.000 1.940 248 A HA -0.211 4.109 4.320 -0.000 0.000 0.219 248 A C 2.145 179.757 177.584 0.047 0.000 1.176 248 A CA 1.621 53.720 52.037 0.102 0.000 0.631 248 A CB -0.673 18.297 19.000 -0.050 0.000 0.814 248 A HN 0.625 nan 8.150 nan 0.000 0.446 249 Q N -1.333 118.490 119.800 0.039 0.000 2.083 249 Q HA -0.103 4.237 4.340 -0.000 0.000 0.198 249 Q C 2.384 178.402 176.000 0.029 0.000 0.969 249 Q CA 1.281 57.097 55.803 0.022 0.000 0.838 249 Q CB -0.140 28.608 28.738 0.016 0.000 0.900 249 Q HN 0.688 nan 8.270 nan 0.000 0.436 250 R N 0.774 121.298 120.500 0.040 0.000 2.092 250 R HA -0.048 4.292 4.340 -0.000 0.000 0.231 250 R C 0.434 176.757 176.300 0.038 0.000 1.119 250 R CA 0.693 56.814 56.100 0.035 0.000 0.970 250 R CB 0.264 30.585 30.300 0.035 0.000 0.864 250 R HN 0.051 nan 8.270 nan 0.000 0.440 251 R N 0.228 120.760 120.500 0.052 0.000 2.583 251 R HA 0.065 4.405 4.340 -0.000 0.000 0.268 251 R C -0.056 176.270 176.300 0.042 0.000 1.101 251 R CA -0.479 55.653 56.100 0.053 0.000 1.180 251 R CB 0.270 30.617 30.300 0.078 0.000 1.128 251 R HN -0.010 nan 8.270 nan 0.000 0.568 252 N N 0.463 119.187 118.700 0.039 0.000 2.895 252 N HA -0.000 4.740 4.740 -0.000 0.000 0.277 252 N C -1.268 174.258 175.510 0.026 0.000 1.185 252 N CA 0.105 53.172 53.050 0.028 0.000 1.106 252 N CB 0.235 38.738 38.487 0.027 0.000 1.422 252 N HN 0.386 nan 8.380 nan 0.000 0.521 253 T N 3.577 118.142 114.554 0.018 0.000 2.728 253 T HA 0.283 4.633 4.350 -0.000 0.000 0.296 253 T C -2.298 172.388 174.700 -0.022 0.000 0.940 253 T CA -1.154 60.947 62.100 0.002 0.000 1.013 253 T CB 1.002 69.857 68.868 -0.021 0.000 0.912 253 T HN 0.325 nan 8.240 nan 0.000 0.484 254 P HA 0.041 nan 4.420 nan 0.000 0.266 254 P C 1.044 178.312 177.300 -0.054 0.000 1.195 254 P CA -0.509 62.573 63.100 -0.029 0.000 0.768 254 P CB 0.478 32.166 31.700 -0.020 0.000 0.838 255 L N 3.660 124.854 121.223 -0.049 0.000 2.051 255 L HA -0.259 4.081 4.340 -0.000 0.000 0.214 255 L C 1.725 178.549 176.870 -0.076 0.000 1.076 255 L CA 2.117 56.922 54.840 -0.059 0.000 0.758 255 L CB -1.085 40.948 42.059 -0.044 0.000 0.890 255 L HN 0.299 nan 8.230 nan 0.000 0.433 256 E N -0.081 120.080 120.200 -0.065 0.000 2.118 256 E HA -0.198 4.152 4.350 -0.000 0.000 0.195 256 E C 1.918 178.451 176.600 -0.111 0.000 0.992 256 E CA 1.562 57.921 56.400 -0.068 0.000 0.804 256 E CB -0.358 29.316 29.700 -0.043 0.000 0.741 256 E HN 0.607 nan 8.360 nan 0.000 0.458 257 D N -0.365 119.952 120.400 -0.139 0.000 2.213 257 D HA -0.008 4.632 4.640 -0.000 0.000 0.205 257 D C 2.018 178.070 176.300 -0.413 0.000 0.961 257 D CA 0.357 54.181 54.000 -0.293 0.000 0.853 257 D CB -0.052 40.636 40.800 -0.186 0.000 0.967 257 D HN 0.175 nan 8.370 nan 0.000 0.496 258 L N 0.931 121.997 121.223 -0.262 0.000 2.042 258 L HA -0.196 4.144 4.340 -0.000 0.000 0.210 258 L C 2.396 179.136 176.870 -0.217 0.000 1.076 258 L CA 1.297 55.996 54.840 -0.236 0.000 0.749 258 L CB -0.352 41.621 42.059 -0.143 0.000 0.893 258 L HN -0.044 nan 8.230 nan 0.000 0.432 259 K N 0.235 120.533 120.400 -0.170 0.000 2.063 259 K HA -0.197 4.123 4.320 -0.000 0.000 0.208 259 K C 2.154 178.662 176.600 -0.154 0.000 1.048 259 K CA 1.452 57.660 56.287 -0.132 0.000 0.928 259 K CB -0.106 32.337 32.500 -0.095 0.000 0.713 259 K HN 0.288 nan 8.250 nan 0.000 0.442 260 K N 0.727 121.001 120.400 -0.208 0.000 2.025 260 K HA -0.081 4.239 4.320 -0.000 0.000 0.207 260 K C 2.130 178.583 176.600 -0.246 0.000 1.049 260 K CA 1.242 57.407 56.287 -0.204 0.000 0.933 260 K CB -0.173 32.196 32.500 -0.219 0.000 0.714 260 K HN 0.082 nan 8.250 nan 0.000 0.438 261 I N 1.407 121.732 120.570 -0.408 0.000 2.208 261 I HA -0.313 3.857 4.170 -0.000 0.000 0.245 261 I C 2.315 178.317 176.117 -0.192 0.000 1.097 261 I CA 1.337 62.410 61.300 -0.377 0.000 1.363 261 I CB -0.237 37.404 38.000 -0.598 0.000 1.051 261 I HN 0.250 nan 8.210 nan 0.000 0.413 262 D N 0.570 120.872 120.400 -0.163 0.000 2.103 262 D HA -0.166 4.474 4.640 -0.000 0.000 0.199 262 D C 1.597 177.858 176.300 -0.066 0.000 0.978 262 D CA 1.222 55.165 54.000 -0.095 0.000 0.829 262 D CB 0.034 40.782 40.800 -0.087 0.000 0.981 262 D HN 0.260 nan 8.370 nan 0.000 0.464 263 D N 0.468 120.825 120.400 -0.072 0.000 2.178 263 D HA -0.086 4.554 4.640 -0.000 0.000 0.201 263 D C 1.177 177.459 176.300 -0.030 0.000 0.980 263 D CA 0.700 54.672 54.000 -0.046 0.000 0.842 263 D CB -0.246 40.526 40.800 -0.047 0.000 0.948 263 D HN 0.209 nan 8.370 nan 0.000 0.472 264 N N 1.214 119.895 118.700 -0.033 0.000 2.276 264 N HA -0.040 4.700 4.740 -0.000 0.000 0.212 264 N C -0.655 174.860 175.510 0.009 0.000 1.127 264 N CA 0.110 53.157 53.050 -0.006 0.000 0.834 264 N CB 0.612 39.101 38.487 0.003 0.000 1.014 264 N HN 0.024 nan 8.380 nan 0.000 0.491 265 D N 0.534 120.934 120.400 -0.000 0.000 2.686 265 D HA -0.179 4.461 4.640 -0.000 0.000 0.235 265 D C 0.107 176.433 176.300 0.044 0.000 1.160 265 D CA 0.517 54.527 54.000 0.017 0.000 0.645 265 D CB -1.404 39.410 40.800 0.022 0.000 1.039 265 D HN 0.337 nan 8.370 nan 0.000 0.423 266 A N 0.143 122.989 122.820 0.043 0.000 2.511 266 A HA 0.398 4.718 4.320 -0.000 0.000 0.242 266 A C 1.544 179.197 177.584 0.115 0.000 1.069 266 A CA 0.339 52.439 52.037 0.105 0.000 0.763 266 A CB 0.806 19.877 19.000 0.118 0.000 1.001 266 A HN 0.682 nan 8.150 nan 0.000 0.498 267 V N -0.316 119.687 119.914 0.148 0.000 3.562 267 V HA 0.382 4.502 4.120 -0.000 0.000 0.270 267 V C 0.554 176.733 176.094 0.141 0.000 1.418 267 V CA 1.169 63.542 62.300 0.123 0.000 1.033 267 V CB -0.228 31.649 31.823 0.091 0.000 0.820 267 V HN 0.960 nan 8.190 nan 0.000 0.441 268 T N 0.241 114.914 114.554 0.198 0.000 2.864 268 T HA 0.584 4.934 4.350 -0.000 0.000 0.299 268 T C -1.889 172.932 174.700 0.203 0.000 1.166 268 T CA -0.296 61.907 62.100 0.171 0.000 1.007 268 T CB 2.240 71.194 68.868 0.142 0.000 1.219 268 T HN 0.501 nan 8.240 nan 0.000 0.506 269 E N 0.735 120.959 120.200 0.040 0.000 2.343 269 E HA 0.665 5.015 4.350 -0.000 0.000 0.278 269 E C -1.928 174.544 176.600 -0.213 0.000 0.910 269 E CA -0.725 55.562 56.400 -0.189 0.000 0.757 269 E CB 1.976 31.380 29.700 -0.494 0.000 1.218 269 E HN 0.917 nan 8.360 nan 0.000 0.435 270 A N 2.951 125.588 122.820 -0.304 0.000 2.517 270 A HA 0.519 4.839 4.320 -0.000 0.000 0.297 270 A C -0.627 176.433 177.584 -0.874 0.000 1.050 270 A CA -0.419 51.267 52.037 -0.585 0.000 0.694 270 A CB -0.038 18.369 19.000 -0.988 0.000 1.277 270 A HN 0.988 nan 8.150 nan 0.000 0.400 271 F N 0.402 120.339 119.950 -0.021 0.000 2.925 271 F HA -0.111 4.416 4.527 -0.000 0.000 0.239 271 F C 1.201 177.041 175.800 0.067 0.000 1.009 271 F CA 0.712 58.726 58.000 0.023 0.000 0.847 271 F CB -1.687 37.318 39.000 0.008 0.000 0.719 271 F HN 2.344 nan 8.300 nan 0.000 0.826 272 G N -1.559 107.188 108.800 -0.087 0.000 2.157 272 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.248 272 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.248 272 G C -0.266 174.368 174.900 -0.444 0.000 0.979 272 G CA 0.027 45.004 45.100 -0.206 0.000 0.650 272 G HN 0.887 nan 8.290 nan 0.000 0.529 273 Y N -0.537 119.494 120.300 -0.448 0.000 2.364 273 Y HA 0.655 5.205 4.550 -0.000 0.000 0.340 273 Y C 0.156 175.562 175.900 -0.823 0.000 0.975 273 Y CA -1.192 56.544 58.100 -0.607 0.000 1.089 273 Y CB 1.296 39.291 38.460 -0.775 0.000 1.192 273 Y HN 0.142 nan 8.280 nan 0.000 0.454 274 Y N 3.203 123.264 120.300 -0.398 0.000 2.330 274 Y HA 0.495 5.045 4.550 -0.000 0.000 0.336 274 Y C -0.766 174.904 175.900 -0.383 0.000 1.036 274 Y CA -0.801 57.154 58.100 -0.242 0.000 1.125 274 Y CB 0.800 39.238 38.460 -0.038 0.000 1.194 274 Y HN 0.409 nan 8.280 nan 0.000 0.469 275 F N 1.945 121.994 119.950 0.166 0.000 2.538 275 F HA 0.414 4.941 4.527 -0.000 0.000 0.325 275 F C 0.165 176.021 175.800 0.094 0.000 1.066 275 F CA -1.285 56.779 58.000 0.108 0.000 0.946 275 F CB 1.146 40.180 39.000 0.056 0.000 1.199 275 F HN 0.519 nan 8.300 nan 0.000 0.473 276 N N 0.884 119.740 118.700 0.260 0.000 2.431 276 N HA 0.374 5.114 4.740 -0.000 0.000 0.289 276 N C 0.646 176.235 175.510 0.132 0.000 1.277 276 N CA -0.155 52.990 53.050 0.158 0.000 0.972 276 N CB -0.009 38.543 38.487 0.108 0.000 1.143 276 N HN 0.640 nan 8.380 nan 0.000 0.578 277 A N -1.259 121.613 122.820 0.086 0.000 2.121 277 A HA -0.088 4.232 4.320 -0.000 0.000 0.218 277 A C 0.823 178.434 177.584 0.045 0.000 1.154 277 A CA 1.200 53.274 52.037 0.062 0.000 0.679 277 A CB -0.545 18.484 19.000 0.048 0.000 0.795 277 A HN 0.677 nan 8.150 nan 0.000 0.458 278 D N -1.119 119.309 120.400 0.047 0.000 2.340 278 D HA 0.265 4.905 4.640 -0.000 0.000 0.217 278 D C 1.299 177.604 176.300 0.008 0.000 1.081 278 D CA 0.904 54.920 54.000 0.026 0.000 0.842 278 D CB 0.117 40.934 40.800 0.029 0.000 0.934 278 D HN 0.528 nan 8.370 nan 0.000 0.511 279 G N 1.241 110.051 108.800 0.016 0.000 2.148 279 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.254 279 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.254 279 G C 0.165 175.130 174.900 0.108 0.000 0.981 279 G CA -0.094 44.968 45.100 -0.063 0.000 0.670 279 G HN 0.216 nan 8.290 nan 0.000 0.528 280 E N 0.061 120.368 120.200 0.179 0.000 2.331 280 E HA 0.409 4.759 4.350 -0.000 0.000 0.272 280 E C 0.744 177.516 176.600 0.287 0.000 1.036 280 E CA -0.587 55.936 56.400 0.205 0.000 0.864 280 E CB 1.900 31.666 29.700 0.111 0.000 1.035 280 E HN 0.130 nan 8.360 nan 0.000 0.408 281 V N 3.373 123.415 119.914 0.212 0.000 2.529 281 V HA -0.042 4.078 4.120 -0.000 0.000 0.292 281 V C 1.367 177.481 176.094 0.034 0.000 1.028 281 V CA 0.254 62.558 62.300 0.006 0.000 1.074 281 V CB 0.706 32.537 31.823 0.013 0.000 0.958 281 V HN 0.631 nan 8.190 nan 0.000 0.481 282 V N 1.390 121.316 119.914 0.020 0.000 3.612 282 V HA 0.438 4.558 4.120 -0.000 0.000 0.268 282 V C 0.270 176.425 176.094 0.101 0.000 1.365 282 V CA 0.391 62.728 62.300 0.062 0.000 1.044 282 V CB -0.222 31.644 31.823 0.072 0.000 0.820 282 V HN 0.898 nan 8.190 nan 0.000 0.444 283 H N 0.872 119.927 119.070 -0.025 0.000 3.086 283 H HA 0.669 5.225 4.556 -0.000 0.000 0.353 283 H C -1.325 173.989 175.328 -0.024 0.000 1.134 283 H CA -0.622 55.407 56.048 -0.031 0.000 1.248 283 H CB 1.894 31.598 29.762 -0.097 0.000 1.878 283 H HN 0.301 nan 8.280 nan 0.000 0.527 284 K N 3.777 123.762 120.400 -0.692 0.000 2.292 284 K HA 0.495 4.815 4.320 -0.000 0.000 0.257 284 K C -0.956 175.272 176.600 -0.620 0.000 0.940 284 K CA -1.123 54.791 56.287 -0.622 0.000 0.811 284 K CB 2.850 35.044 32.500 -0.510 0.000 1.120 284 K HN 0.181 nan 8.250 nan 0.000 0.428 285 V N 2.731 122.418 119.914 -0.379 0.000 2.555 285 V HA -0.017 4.103 4.120 -0.000 0.000 0.286 285 V C 0.188 176.179 176.094 -0.172 0.000 1.044 285 V CA -0.329 61.876 62.300 -0.159 0.000 1.026 285 V CB 0.178 31.978 31.823 -0.038 0.000 0.981 285 V HN 0.711 nan 8.190 nan 0.000 0.480 286 H N 3.848 122.821 119.070 -0.162 0.000 3.082 286 H HA 0.384 4.939 4.556 -0.000 0.000 0.275 286 H C 0.287 175.562 175.328 -0.088 0.000 1.032 286 H CA 1.063 57.025 56.048 -0.143 0.000 1.477 286 H CB 0.457 30.136 29.762 -0.139 0.000 1.520 286 H HN 0.758 nan 8.280 nan 0.000 0.521 287 S N 3.228 118.731 115.700 -0.330 0.000 3.144 287 S HA 0.692 5.162 4.470 -0.000 0.000 0.325 287 S C -1.012 173.501 174.600 -0.145 0.000 1.161 287 S CA -0.045 58.072 58.200 -0.139 0.000 0.920 287 S CB 0.454 63.619 63.200 -0.059 0.000 1.340 287 S HN 0.601 nan 8.310 nan 0.000 0.681 288 V N -1.427 118.477 119.914 -0.017 0.000 3.158 288 V HA 1.027 5.147 4.120 -0.000 0.000 0.311 288 V C 0.717 176.818 176.094 0.011 0.000 1.181 288 V CA 0.127 62.441 62.300 0.022 0.000 1.054 288 V CB 0.319 32.185 31.823 0.072 0.000 1.085 288 V HN 1.957 nan 8.190 nan 0.000 0.446 289 G N 0.381 109.188 108.800 0.013 0.000 2.499 289 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.232 289 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.232 289 G C -0.105 174.803 174.900 0.013 0.000 1.251 289 G CA 0.065 45.169 45.100 0.007 0.000 0.917 289 G HN 1.508 nan 8.290 nan 0.000 0.580 290 M N 1.491 121.094 119.600 0.005 0.000 2.260 290 M HA 0.236 4.716 4.480 -0.000 0.000 0.348 290 M C 0.387 176.724 176.300 0.062 0.000 1.342 290 M CA 0.400 55.694 55.300 -0.009 0.000 1.040 290 M CB 0.181 32.733 32.600 -0.081 0.000 1.810 290 M HN 0.572 nan 8.290 nan 0.000 0.453 291 Q N 3.265 123.108 119.800 0.071 0.000 2.241 291 Q HA 0.182 4.522 4.340 -0.000 0.000 0.262 291 Q C 0.521 176.568 176.000 0.078 0.000 1.014 291 Q CA -0.591 55.323 55.803 0.185 0.000 0.885 291 Q CB 1.520 30.343 28.738 0.141 0.000 1.311 291 Q HN 0.849 nan 8.270 nan 0.000 0.461 292 L N 1.624 122.850 121.223 0.006 0.000 2.043 292 L HA -0.228 4.112 4.340 -0.000 0.000 0.212 292 L C 1.260 178.085 176.870 -0.074 0.000 1.075 292 L CA 2.153 56.882 54.840 -0.185 0.000 0.752 292 L CB -0.376 41.331 42.059 -0.586 0.000 0.891 292 L HN 0.591 nan 8.230 nan 0.000 0.432 293 D N -0.385 119.997 120.400 -0.031 0.000 2.263 293 D HA -0.160 4.480 4.640 -0.000 0.000 0.208 293 D C 1.629 177.915 176.300 -0.024 0.000 0.971 293 D CA 1.152 55.142 54.000 -0.016 0.000 0.867 293 D CB -0.179 40.624 40.800 0.006 0.000 0.929 293 D HN 0.482 nan 8.370 nan 0.000 0.492 294 D N 0.596 120.977 120.400 -0.033 0.000 2.269 294 D HA -0.072 4.568 4.640 -0.000 0.000 0.208 294 D C 2.296 178.554 176.300 -0.069 0.000 0.963 294 D CA 0.169 54.142 54.000 -0.044 0.000 0.864 294 D CB -0.087 40.686 40.800 -0.046 0.000 0.936 294 D HN 0.449 nan 8.370 nan 0.000 0.505 295 I N -0.919 119.591 120.570 -0.100 0.000 2.614 295 I HA -0.172 3.998 4.170 -0.000 0.000 0.258 295 I C 1.092 177.183 176.117 -0.043 0.000 1.189 295 I CA 1.237 62.474 61.300 -0.105 0.000 1.462 295 I CB -0.160 37.748 38.000 -0.152 0.000 1.092 295 I HN -0.322 nan 8.210 nan 0.000 0.442 296 D N 2.320 122.702 120.400 -0.029 0.000 2.218 296 D HA -0.089 4.551 4.640 -0.000 0.000 0.204 296 D C 2.139 178.433 176.300 -0.010 0.000 0.976 296 D CA 1.593 55.586 54.000 -0.012 0.000 0.853 296 D CB 0.036 40.830 40.800 -0.010 0.000 0.939 296 D HN 0.606 nan 8.370 nan 0.000 0.481 297 A N -0.071 122.739 122.820 -0.017 0.000 2.275 297 A HA 0.175 4.495 4.320 -0.000 0.000 0.212 297 A C 0.933 178.510 177.584 -0.013 0.000 1.201 297 A CA -0.195 51.834 52.037 -0.014 0.000 0.843 297 A CB -0.029 18.961 19.000 -0.016 0.000 0.873 297 A HN 0.110 nan 8.150 nan 0.000 0.492 298 I N 0.779 121.340 120.570 -0.015 0.000 2.297 298 I HA 0.195 4.364 4.170 -0.000 0.000 0.291 298 I C -1.710 174.411 176.117 0.007 0.000 1.033 298 I CA -1.904 59.391 61.300 -0.009 0.000 1.253 298 I CB 1.738 39.726 38.000 -0.021 0.000 1.396 298 I HN 0.024 nan 8.210 nan 0.000 0.476 299 P HA -0.077 nan 4.420 nan 0.000 0.217 299 P C -0.223 177.093 177.300 0.026 0.000 1.150 299 P CA 1.330 64.440 63.100 0.017 0.000 0.832 299 P CB 0.241 31.950 31.700 0.015 0.000 0.787 300 D N 0.016 120.436 120.400 0.034 0.000 2.440 300 D HA 0.358 4.998 4.640 -0.000 0.000 0.239 300 D C -0.198 176.136 176.300 0.058 0.000 1.084 300 D CA -0.207 53.818 54.000 0.041 0.000 0.843 300 D CB 1.508 42.332 40.800 0.040 0.000 1.097 300 D HN 0.053 nan 8.370 nan 0.000 0.531 301 I N 2.798 123.413 120.570 0.075 0.000 2.436 301 I HA 0.410 4.580 4.170 -0.000 0.000 0.289 301 I C -0.192 175.994 176.117 0.115 0.000 1.010 301 I CA -0.691 60.682 61.300 0.122 0.000 1.098 301 I CB 2.009 40.113 38.000 0.174 0.000 1.266 301 I HN 0.112 nan 8.210 nan 0.000 0.434 302 I N 5.735 126.360 120.570 0.092 0.000 2.411 302 I HA 0.528 4.697 4.170 -0.000 0.000 0.284 302 I C 0.077 176.139 176.117 -0.092 0.000 1.012 302 I CA -0.444 60.868 61.300 0.021 0.000 1.119 302 I CB 1.746 39.750 38.000 0.007 0.000 1.261 302 I HN 0.600 nan 8.210 nan 0.000 0.448 303 A N 6.534 129.261 122.820 -0.154 0.000 2.309 303 A HA 0.793 5.113 4.320 -0.000 0.000 0.298 303 A C -0.459 177.028 177.584 -0.161 0.000 1.165 303 A CA -0.410 51.380 52.037 -0.412 0.000 0.821 303 A CB 0.868 19.750 19.000 -0.196 0.000 1.102 303 A HN 0.468 nan 8.150 nan 0.000 0.500 304 V N 1.312 121.128 119.914 -0.163 0.000 2.409 304 V HA 0.750 4.870 4.120 -0.000 0.000 0.290 304 V C 0.049 176.112 176.094 -0.052 0.000 1.017 304 V CA 0.107 62.366 62.300 -0.068 0.000 0.841 304 V CB 0.694 32.491 31.823 -0.044 0.000 1.003 304 V HN 1.478 nan 8.190 nan 0.000 0.426 305 A N 3.361 126.166 122.820 -0.024 0.000 2.555 305 A HA 0.977 5.297 4.320 -0.000 0.000 0.297 305 A C -0.271 177.312 177.584 -0.002 0.000 1.060 305 A CA 0.148 52.177 52.037 -0.014 0.000 0.710 305 A CB 1.824 20.816 19.000 -0.013 0.000 1.282 305 A HN 1.360 nan 8.150 nan 0.000 0.399 306 G N -0.444 108.348 108.800 -0.013 0.000 2.749 306 G HA2 0.968 4.928 3.960 -0.000 0.000 0.300 306 G HA3 0.968 4.928 3.960 -0.000 0.000 0.300 306 G C 0.149 175.035 174.900 -0.024 0.000 1.352 306 G CA -0.081 45.009 45.100 -0.017 0.000 0.789 306 G HN 2.636 nan 8.290 nan 0.000 0.509 307 G N -1.447 107.332 108.800 -0.034 0.000 2.907 307 G HA2 0.263 4.223 3.960 -0.000 0.000 0.686 307 G HA3 0.263 4.223 3.960 -0.000 0.000 0.686 307 G C 0.871 175.757 174.900 -0.023 0.000 1.115 307 G CA 0.590 45.666 45.100 -0.039 0.000 0.760 307 G HN 1.882 nan 8.290 nan 0.000 0.620 308 S N 0.675 116.360 115.700 -0.026 0.000 2.392 308 S HA -0.230 4.239 4.470 -0.000 0.000 0.232 308 S C 2.854 177.451 174.600 -0.004 0.000 1.041 308 S CA 2.922 61.114 58.200 -0.014 0.000 1.026 308 S CB -0.353 62.837 63.200 -0.018 0.000 0.845 308 S HN 2.273 nan 8.310 nan 0.000 0.465 309 S N 0.265 115.961 115.700 -0.007 0.000 2.442 309 S HA 0.012 4.482 4.470 -0.000 0.000 0.236 309 S C 1.566 176.171 174.600 0.009 0.000 1.007 309 S CA 0.837 59.038 58.200 0.001 0.000 0.965 309 S CB -0.400 62.799 63.200 -0.002 0.000 0.773 309 S HN 0.617 nan 8.310 nan 0.000 0.504 310 K N 0.773 121.178 120.400 0.009 0.000 2.404 310 K HA 0.397 4.716 4.320 -0.000 0.000 0.194 310 K C 2.166 178.785 176.600 0.032 0.000 1.023 310 K CA 0.406 56.704 56.287 0.018 0.000 1.094 310 K CB -0.123 32.384 32.500 0.012 0.000 0.841 310 K HN 0.445 nan 8.250 nan 0.000 0.523 311 A N 2.598 125.434 122.820 0.028 0.000 1.873 311 A HA -0.242 4.078 4.320 -0.000 0.000 0.218 311 A C 1.978 179.592 177.584 0.050 0.000 1.193 311 A CA 1.785 53.844 52.037 0.037 0.000 0.629 311 A CB -0.266 18.749 19.000 0.025 0.000 0.826 311 A HN 0.345 nan 8.150 nan 0.000 0.447 312 E N 0.129 120.354 120.200 0.043 0.000 2.208 312 E HA -0.022 4.328 4.350 -0.000 0.000 0.193 312 E C 2.113 178.749 176.600 0.060 0.000 0.988 312 E CA 1.020 57.449 56.400 0.049 0.000 0.828 312 E CB -0.645 29.080 29.700 0.041 0.000 0.763 312 E HN 0.572 nan 8.360 nan 0.000 0.478 313 A N 1.856 124.710 122.820 0.057 0.000 1.898 313 A HA -0.082 4.238 4.320 -0.000 0.000 0.216 313 A C 2.326 179.950 177.584 0.066 0.000 1.181 313 A CA 0.976 53.048 52.037 0.058 0.000 0.620 313 A CB -0.605 18.419 19.000 0.040 0.000 0.819 313 A HN 0.162 nan 8.150 nan 0.000 0.442 314 I N -0.775 119.850 120.570 0.091 0.000 2.202 314 I HA -0.228 3.942 4.170 -0.000 0.000 0.242 314 I C 2.536 178.804 176.117 0.251 0.000 1.091 314 I CA 1.646 63.053 61.300 0.178 0.000 1.368 314 I CB -0.277 37.847 38.000 0.207 0.000 1.058 314 I HN 0.514 nan 8.210 nan 0.000 0.410 315 E N 1.246 121.547 120.200 0.169 0.000 2.058 315 E HA -0.289 4.060 4.350 -0.000 0.000 0.194 315 E C 2.259 178.921 176.600 0.104 0.000 0.997 315 E CA 1.578 58.066 56.400 0.146 0.000 0.801 315 E CB -0.065 29.687 29.700 0.086 0.000 0.746 315 E HN 0.489 nan 8.360 nan 0.000 0.450 316 A N 0.243 123.102 122.820 0.065 0.000 1.877 316 A HA -0.217 4.103 4.320 -0.000 0.000 0.216 316 A C 2.085 179.619 177.584 -0.084 0.000 1.186 316 A CA 1.586 53.635 52.037 0.020 0.000 0.620 316 A CB -1.046 17.986 19.000 0.053 0.000 0.822 316 A HN 0.599 nan 8.150 nan 0.000 0.443 317 Y N -0.550 119.590 120.300 -0.268 0.000 2.165 317 Y HA -0.190 4.360 4.550 -0.000 0.000 0.286 317 Y C 1.320 176.872 175.900 -0.580 0.000 1.155 317 Y CA 1.720 59.456 58.100 -0.606 0.000 1.164 317 Y CB -0.342 37.665 38.460 -0.756 0.000 0.978 317 Y HN 0.260 nan 8.280 nan 0.000 0.513 318 F N 0.269 120.116 119.950 -0.172 0.000 2.731 318 F HA 0.134 4.661 4.527 -0.000 0.000 0.304 318 F C 1.749 177.448 175.800 -0.168 0.000 1.133 318 F CA -0.058 57.828 58.000 -0.190 0.000 1.380 318 F CB -0.202 38.780 39.000 -0.030 0.000 1.079 318 F HN -0.107 nan 8.300 nan 0.000 0.550 319 K N 0.341 120.702 120.400 -0.066 0.000 2.211 319 K HA -0.050 4.270 4.320 -0.000 0.000 0.203 319 K C 0.817 177.370 176.600 -0.078 0.000 1.050 319 K CA 0.821 57.078 56.287 -0.050 0.000 0.945 319 K CB 0.051 32.518 32.500 -0.054 0.000 0.732 319 K HN 0.133 nan 8.250 nan 0.000 0.451 320 K N 1.033 121.333 120.400 -0.167 0.000 2.123 320 K HA 0.288 4.608 4.320 -0.000 0.000 0.248 320 K C -2.482 174.054 176.600 -0.108 0.000 0.969 320 K CA -2.339 53.856 56.287 -0.152 0.000 0.882 320 K CB 0.686 33.047 32.500 -0.233 0.000 1.080 320 K HN -0.113 nan 8.250 nan 0.000 0.441 321 P HA 0.174 nan 4.420 nan 0.000 0.271 321 P C -0.055 177.226 177.300 -0.032 0.000 1.226 321 P CA -0.044 63.042 63.100 -0.025 0.000 0.765 321 P CB 0.624 32.314 31.700 -0.017 0.000 0.835 322 R N 1.876 122.397 120.500 0.035 0.000 2.531 322 R HA 0.074 4.414 4.340 -0.000 0.000 0.316 322 R C 0.312 176.687 176.300 0.125 0.000 0.955 322 R CA -0.458 55.685 56.100 0.073 0.000 1.120 322 R CB -0.825 29.558 30.300 0.137 0.000 1.361 322 R HN 0.421 nan 8.270 nan 0.000 0.534 323 N N 1.627 120.381 118.700 0.091 0.000 2.705 323 N HA -0.157 4.583 4.740 -0.000 0.000 0.255 323 N C -1.470 174.102 175.510 0.103 0.000 1.008 323 N CA 1.000 54.092 53.050 0.071 0.000 0.742 323 N CB -0.660 37.854 38.487 0.046 0.000 0.906 323 N HN 0.101 nan 8.380 nan 0.000 0.541 324 T N -0.144 114.492 114.554 0.138 0.000 2.893 324 T HA 0.530 4.880 4.350 -0.000 0.000 0.291 324 T C -0.296 174.443 174.700 0.066 0.000 1.028 324 T CA -0.562 61.651 62.100 0.188 0.000 0.995 324 T CB 1.917 71.062 68.868 0.462 0.000 1.051 324 T HN -0.006 nan 8.240 nan 0.000 0.470 325 V N 3.711 123.654 119.914 0.048 0.000 2.432 325 V HA 0.406 4.526 4.120 -0.000 0.000 0.275 325 V C -0.229 175.851 176.094 -0.023 0.000 1.043 325 V CA -0.677 61.611 62.300 -0.020 0.000 0.925 325 V CB 1.114 32.927 31.823 -0.017 0.000 0.985 325 V HN 0.634 nan 8.190 nan 0.000 0.466 326 L N 7.212 128.373 121.223 -0.103 0.000 2.282 326 L HA 0.584 4.923 4.340 -0.000 0.000 0.288 326 L C -0.306 176.529 176.870 -0.058 0.000 1.033 326 L CA 0.249 55.043 54.840 -0.076 0.000 0.807 326 L CB 1.559 43.494 42.059 -0.207 0.000 1.209 326 L HN 0.422 nan 8.230 nan 0.000 0.423 327 V N 5.343 125.237 119.914 -0.033 0.000 2.394 327 V HA 0.693 4.813 4.120 -0.000 0.000 0.282 327 V C 0.299 176.380 176.094 -0.022 0.000 1.031 327 V CA -0.108 62.173 62.300 -0.031 0.000 0.881 327 V CB 1.105 32.911 31.823 -0.029 0.000 0.982 327 V HN 0.968 nan 8.190 nan 0.000 0.451 328 T N 2.775 117.315 114.554 -0.023 0.000 2.647 328 T HA 0.544 4.894 4.350 -0.000 0.000 0.295 328 T C -1.968 172.717 174.700 -0.025 0.000 1.126 328 T CA -0.440 61.650 62.100 -0.017 0.000 1.040 328 T CB 1.937 70.802 68.868 -0.005 0.000 1.472 328 T HN 0.842 nan 8.240 nan 0.000 0.500 329 D N -0.530 119.853 120.400 -0.028 0.000 2.533 329 D HA 0.428 5.068 4.640 -0.000 0.000 0.247 329 D C 0.759 177.040 176.300 -0.031 0.000 1.056 329 D CA -0.636 53.342 54.000 -0.037 0.000 1.054 329 D CB 0.501 41.265 40.800 -0.060 0.000 1.400 329 D HN 0.617 nan 8.370 nan 0.000 0.533 330 E N -0.112 120.069 120.200 -0.033 0.000 2.118 330 E HA -0.110 4.240 4.350 -0.000 0.000 0.195 330 E C 1.940 178.523 176.600 -0.028 0.000 0.992 330 E CA 1.298 57.682 56.400 -0.026 0.000 0.804 330 E CB -0.357 29.330 29.700 -0.022 0.000 0.741 330 E HN 0.655 nan 8.360 nan 0.000 0.458 331 G N 1.474 110.249 108.800 -0.041 0.000 2.553 331 G HA2 -0.345 3.615 3.960 -0.000 0.000 0.218 331 G HA3 -0.345 3.615 3.960 -0.000 0.000 0.218 331 G C 1.686 176.572 174.900 -0.022 0.000 1.195 331 G CA 1.305 46.382 45.100 -0.038 0.000 0.779 331 G HN 0.385 nan 8.290 nan 0.000 0.577 332 A N 0.899 123.708 122.820 -0.019 0.000 1.873 332 A HA 0.340 4.660 4.320 -0.000 0.000 0.215 332 A C 2.846 180.431 177.584 0.002 0.000 1.186 332 A CA 2.363 54.399 52.037 -0.002 0.000 0.616 332 A CB -0.866 18.137 19.000 0.006 0.000 0.823 332 A HN 0.883 nan 8.150 nan 0.000 0.442 333 A N -0.067 122.750 122.820 -0.005 0.000 1.877 333 A HA -0.157 4.163 4.320 -0.000 0.000 0.216 333 A C 2.128 179.709 177.584 -0.005 0.000 1.186 333 A CA 1.806 53.839 52.037 -0.006 0.000 0.620 333 A CB -0.470 18.520 19.000 -0.015 0.000 0.822 333 A HN 0.521 nan 8.150 nan 0.000 0.443 334 K N -0.492 119.904 120.400 -0.007 0.000 2.057 334 K HA -0.186 4.134 4.320 -0.000 0.000 0.207 334 K C 2.199 178.798 176.600 -0.002 0.000 1.049 334 K CA 1.678 57.961 56.287 -0.006 0.000 0.931 334 K CB -0.140 32.355 32.500 -0.007 0.000 0.714 334 K HN 0.377 nan 8.250 nan 0.000 0.440 335 K N 1.818 122.218 120.400 -0.001 0.000 2.057 335 K HA -0.113 4.207 4.320 -0.000 0.000 0.207 335 K C 1.947 178.552 176.600 0.009 0.000 1.049 335 K CA 1.015 57.303 56.287 0.003 0.000 0.931 335 K CB -0.403 32.098 32.500 0.002 0.000 0.714 335 K HN 0.088 nan 8.250 nan 0.000 0.440 336 L N 0.237 121.468 121.223 0.012 0.000 2.012 336 L HA -0.118 4.222 4.340 -0.000 0.000 0.210 336 L C 1.972 178.850 176.870 0.013 0.000 1.073 336 L CA 1.428 56.280 54.840 0.019 0.000 0.748 336 L CB -0.123 41.953 42.059 0.027 0.000 0.891 336 L HN 0.246 nan 8.230 nan 0.000 0.431 337 L N -0.897 120.330 121.223 0.006 0.000 2.395 337 L HA -0.036 4.304 4.340 -0.000 0.000 0.218 337 L C 1.762 178.633 176.870 0.003 0.000 1.130 337 L CA -0.026 54.816 54.840 0.002 0.000 0.826 337 L CB -0.364 41.693 42.059 -0.003 0.000 0.941 337 L HN 0.222 nan 8.230 nan 0.000 0.451 338 R N 0.000 120.502 120.500 0.003 0.000 2.786 338 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 338 R CA 0.000 56.102 56.100 0.003 0.000 0.921 338 R CB 0.000 30.302 30.300 0.003 0.000 0.687 338 R HN 0.000 nan 8.270 nan 0.000 0.535