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 2ozb_1_B DATA FIRST_RESID 85 DATA SEQUENCE EAAPEYRVIV DANNLTVEIE NELNIIHKFI RDKYSKRFPE LESLVPNALD DATA SEQUENCE YIRTVKELGN SLDKCKNNEN LQQILTNATI MVVSVTASTT QGQQLSEEEL DATA SEQUENCE ERLEEACDMA LELNASKHRI YEYVESRMSF IAPNLSIIIG ASTAAKIMGV DATA SEQUENCE AGGLTNLSKM PACNIMLLGA QXXXXXXXXX XSVLPHTGYI YHSDIVQSLP DATA SEQUENCE PDLRRKAARL VAAKCTLAAR VDSFHESTEG KVGYELKDEI ERKFDKWQE 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 85 E HA 0.000 nan 4.350 nan 0.000 0.291 85 E C 0.000 176.626 176.600 0.043 0.000 1.382 85 E CA 0.000 56.435 56.400 0.058 0.000 0.976 85 E CB 0.000 29.726 29.700 0.043 0.000 0.812 86 A N 1.388 124.226 122.820 0.029 0.000 1.557 86 A HA 0.019 4.339 4.320 0.001 0.000 0.226 86 A C 0.772 178.363 177.584 0.011 0.000 1.168 86 A CA 1.594 53.641 52.037 0.017 0.000 0.798 86 A CB -1.751 17.258 19.000 0.015 0.000 1.143 86 A HN 1.952 nan 8.150 nan 0.000 0.237 87 A N 2.021 124.840 122.820 -0.001 0.000 2.136 87 A HA 0.058 4.378 4.320 0.001 0.000 0.274 87 A C -0.853 176.722 177.584 -0.016 0.000 1.388 87 A CA 0.632 52.657 52.037 -0.020 0.000 0.741 87 A CB -1.453 17.537 19.000 -0.015 0.000 1.173 87 A HN 1.657 nan 8.150 nan 0.000 0.329 88 P HA 0.226 nan 4.420 nan 0.000 0.278 88 P C 0.864 178.139 177.300 -0.041 0.000 1.238 88 P CA -0.269 62.844 63.100 0.020 0.000 0.794 88 P CB 0.932 32.703 31.700 0.118 0.000 0.955 89 E N 1.682 121.910 120.200 0.046 0.000 2.070 89 E HA -0.255 4.095 4.350 0.001 0.000 0.197 89 E C 1.763 178.359 176.600 -0.006 0.000 1.004 89 E CA 1.410 57.832 56.400 0.038 0.000 0.805 89 E CB -0.502 29.254 29.700 0.094 0.000 0.744 89 E HN 0.618 nan 8.360 nan 0.000 0.451 90 Y N 0.258 120.580 120.300 0.036 0.000 2.241 90 Y HA -0.231 4.320 4.550 0.001 0.000 0.286 90 Y C 2.119 178.032 175.900 0.022 0.000 1.166 90 Y CA 1.476 59.589 58.100 0.022 0.000 1.203 90 Y CB -0.595 37.875 38.460 0.017 0.000 0.977 90 Y HN -0.084 nan 8.280 nan 0.000 0.529 91 R N 1.319 121.310 120.500 -0.848 0.000 2.092 91 R HA -0.073 4.267 4.340 0.001 0.000 0.231 91 R C 2.020 178.205 176.300 -0.192 0.000 1.119 91 R CA 1.615 57.373 56.100 -0.569 0.000 0.970 91 R CB -1.062 28.891 30.300 -0.579 0.000 0.864 91 R HN 0.424 nan 8.270 nan 0.000 0.440 92 V N 0.705 120.548 119.914 -0.119 0.000 2.358 92 V HA -0.210 3.911 4.120 0.001 0.000 0.246 92 V C 2.124 178.253 176.094 0.058 0.000 1.047 92 V CA 1.492 63.790 62.300 -0.003 0.000 1.035 92 V CB -0.415 31.434 31.823 0.044 0.000 0.658 92 V HN 0.216 nan 8.190 nan 0.000 0.452 93 I N -0.327 120.263 120.570 0.034 0.000 2.315 93 I HA -0.127 4.044 4.170 0.001 0.000 0.248 93 I C 2.467 178.613 176.117 0.049 0.000 1.117 93 I CA 1.255 62.572 61.300 0.029 0.000 1.404 93 I CB -1.298 36.678 38.000 -0.040 0.000 1.071 93 I HN 0.152 nan 8.210 nan 0.000 0.419 94 V N 1.190 121.130 119.914 0.044 0.000 2.343 94 V HA -0.252 3.868 4.120 0.001 0.000 0.247 94 V C 2.125 178.243 176.094 0.040 0.000 1.051 94 V CA 1.880 64.212 62.300 0.052 0.000 1.036 94 V CB -0.575 31.293 31.823 0.075 0.000 0.654 94 V HN 0.345 nan 8.190 nan 0.000 0.451 95 D N -0.020 120.397 120.400 0.029 0.000 2.224 95 D HA -0.015 4.626 4.640 0.001 0.000 0.205 95 D C 2.172 178.505 176.300 0.055 0.000 0.965 95 D CA 1.315 55.334 54.000 0.032 0.000 0.852 95 D CB -0.014 40.794 40.800 0.014 0.000 0.947 95 D HN 0.447 nan 8.370 nan 0.000 0.494 96 A N 1.206 124.081 122.820 0.091 0.000 1.898 96 A HA -0.202 4.118 4.320 0.001 0.000 0.216 96 A C 2.033 179.691 177.584 0.123 0.000 1.181 96 A CA 1.601 53.716 52.037 0.131 0.000 0.620 96 A CB -0.671 18.480 19.000 0.250 0.000 0.819 96 A HN 0.195 nan 8.150 nan 0.000 0.442 97 N N 0.228 118.996 118.700 0.113 0.000 2.244 97 N HA -0.140 4.600 4.740 0.001 0.000 0.183 97 N C 1.624 177.173 175.510 0.066 0.000 1.016 97 N CA 1.512 54.633 53.050 0.117 0.000 0.866 97 N CB -0.331 38.216 38.487 0.101 0.000 0.980 97 N HN 0.476 nan 8.380 nan 0.000 0.430 98 N N 0.090 118.816 118.700 0.044 0.000 2.244 98 N HA -0.059 4.681 4.740 0.001 0.000 0.183 98 N C 1.576 177.101 175.510 0.025 0.000 1.016 98 N CA 0.490 53.554 53.050 0.024 0.000 0.866 98 N CB -0.026 38.474 38.487 0.023 0.000 0.980 98 N HN 0.326 nan 8.380 nan 0.000 0.430 99 L N 0.762 122.006 121.223 0.036 0.000 2.012 99 L HA -0.219 4.121 4.340 0.001 0.000 0.210 99 L C 2.682 179.566 176.870 0.023 0.000 1.073 99 L CA 1.853 56.710 54.840 0.029 0.000 0.748 99 L CB -0.961 41.120 42.059 0.037 0.000 0.891 99 L HN 0.331 nan 8.230 nan 0.000 0.431 100 T N -3.043 111.531 114.554 0.034 0.000 2.803 100 T HA -0.143 4.207 4.350 0.001 0.000 0.269 100 T C 1.727 176.419 174.700 -0.014 0.000 1.052 100 T CA 1.448 63.555 62.100 0.012 0.000 1.136 100 T CB -0.680 68.194 68.868 0.010 0.000 0.864 100 T HN 0.123 nan 8.240 nan 0.000 0.467 101 V N 1.863 121.771 119.914 -0.009 0.000 2.307 101 V HA -0.101 4.020 4.120 0.001 0.000 0.245 101 V C 3.032 179.123 176.094 -0.006 0.000 1.045 101 V CA 1.856 64.148 62.300 -0.013 0.000 1.024 101 V CB -0.663 31.156 31.823 -0.008 0.000 0.651 101 V HN 0.431 nan 8.190 nan 0.000 0.449 102 E N 0.204 120.404 120.200 0.001 0.000 2.085 102 E HA -0.194 4.156 4.350 0.001 0.000 0.194 102 E C 2.168 178.765 176.600 -0.005 0.000 0.994 102 E CA 1.479 57.879 56.400 0.000 0.000 0.801 102 E CB -0.378 29.324 29.700 0.003 0.000 0.743 102 E HN 0.590 nan 8.360 nan 0.000 0.453 103 I N 1.199 121.764 120.570 -0.008 0.000 2.226 103 I HA -0.238 3.932 4.170 0.001 0.000 0.245 103 I C 2.429 178.534 176.117 -0.020 0.000 1.100 103 I CA 1.027 62.318 61.300 -0.016 0.000 1.374 103 I CB -0.231 37.757 38.000 -0.020 0.000 1.057 103 I HN 0.001 nan 8.210 nan 0.000 0.413 104 E N 1.017 121.203 120.200 -0.023 0.000 2.085 104 E HA -0.200 4.150 4.350 0.001 0.000 0.194 104 E C 1.899 178.495 176.600 -0.006 0.000 0.994 104 E CA 1.199 57.586 56.400 -0.021 0.000 0.801 104 E CB -0.432 29.252 29.700 -0.028 0.000 0.743 104 E HN 0.490 nan 8.360 nan 0.000 0.453 105 N N 0.925 119.623 118.700 -0.003 0.000 2.104 105 N HA -0.189 4.551 4.740 0.001 0.000 0.190 105 N C 1.839 177.355 175.510 0.010 0.000 1.024 105 N CA 1.279 54.332 53.050 0.005 0.000 0.853 105 N CB -0.373 38.117 38.487 0.004 0.000 1.008 105 N HN 0.212 nan 8.380 nan 0.000 0.424 106 E N 0.641 120.843 120.200 0.003 0.000 2.106 106 E HA -0.061 4.290 4.350 0.001 0.000 0.192 106 E C 1.748 178.358 176.600 0.018 0.000 0.984 106 E CA 0.449 56.851 56.400 0.003 0.000 0.806 106 E CB -0.344 29.351 29.700 -0.007 0.000 0.750 106 E HN 0.072 nan 8.360 nan 0.000 0.458 107 L N 1.421 122.652 121.223 0.014 0.000 2.083 107 L HA -0.151 4.189 4.340 0.001 0.000 0.209 107 L C 1.505 178.415 176.870 0.067 0.000 1.083 107 L CA 2.291 57.147 54.840 0.026 0.000 0.752 107 L CB -1.043 41.014 42.059 -0.003 0.000 0.899 107 L HN 0.437 nan 8.230 nan 0.000 0.433 108 N N -1.644 117.094 118.700 0.063 0.000 2.373 108 N HA -0.042 4.699 4.740 0.001 0.000 0.181 108 N C 1.593 177.174 175.510 0.118 0.000 1.082 108 N CA 0.624 53.743 53.050 0.115 0.000 0.885 108 N CB -0.569 37.975 38.487 0.095 0.000 0.977 108 N HN 0.357 nan 8.380 nan 0.000 0.462 109 I N 0.382 120.998 120.570 0.078 0.000 2.315 109 I HA -0.124 4.046 4.170 0.001 0.000 0.248 109 I C 1.886 178.070 176.117 0.112 0.000 1.117 109 I CA 0.918 62.261 61.300 0.072 0.000 1.404 109 I CB -0.117 37.904 38.000 0.034 0.000 1.071 109 I HN 0.123 nan 8.210 nan 0.000 0.419 110 I N -0.121 120.518 120.570 0.115 0.000 2.286 110 I HA -0.318 3.852 4.170 0.001 0.000 0.245 110 I C 2.681 178.940 176.117 0.237 0.000 1.104 110 I CA 1.263 62.662 61.300 0.165 0.000 1.397 110 I CB -0.622 37.445 38.000 0.112 0.000 1.072 110 I HN 0.354 nan 8.210 nan 0.000 0.417 111 H N 2.099 121.234 119.070 0.108 0.000 2.319 111 H HA -0.210 4.347 4.556 0.001 0.000 0.299 111 H C 2.101 177.478 175.328 0.081 0.000 1.092 111 H CA 1.803 57.907 56.048 0.094 0.000 1.302 111 H CB 0.163 29.950 29.762 0.042 0.000 1.373 111 H HN 0.250 nan 8.280 nan 0.000 0.497 112 K N -0.304 120.044 120.400 -0.087 0.000 2.097 112 K HA -0.152 4.168 4.320 0.001 0.000 0.206 112 K C 2.202 178.778 176.600 -0.041 0.000 1.049 112 K CA 1.365 57.563 56.287 -0.148 0.000 0.933 112 K CB -0.235 32.251 32.500 -0.022 0.000 0.717 112 K HN 0.217 nan 8.250 nan 0.000 0.442 113 F N 1.528 121.447 119.950 -0.051 0.000 2.113 113 F HA -0.149 4.378 4.527 0.001 0.000 0.297 113 F C 1.901 177.712 175.800 0.018 0.000 1.103 113 F CA 1.254 59.248 58.000 -0.010 0.000 1.248 113 F CB -0.037 38.969 39.000 0.011 0.000 0.999 113 F HN -0.121 nan 8.300 nan 0.000 0.475 114 I N 0.804 121.395 120.570 0.036 0.000 2.226 114 I HA -0.307 3.864 4.170 0.001 0.000 0.245 114 I C 2.624 178.777 176.117 0.061 0.000 1.100 114 I CA 1.751 63.067 61.300 0.027 0.000 1.374 114 I CB -0.527 37.592 38.000 0.197 0.000 1.057 114 I HN 0.174 nan 8.210 nan 0.000 0.413 115 R N 0.946 121.445 120.500 -0.003 0.000 2.096 115 R HA -0.221 4.120 4.340 0.001 0.000 0.235 115 R C 2.009 178.277 176.300 -0.053 0.000 1.127 115 R CA 2.016 58.093 56.100 -0.038 0.000 0.968 115 R CB -0.693 29.316 30.300 -0.485 0.000 0.861 115 R HN 0.366 nan 8.270 nan 0.000 0.440 116 D N 0.363 120.674 120.400 -0.147 0.000 2.097 116 D HA -0.167 4.474 4.640 0.001 0.000 0.195 116 D C 1.247 177.454 176.300 -0.156 0.000 0.989 116 D CA 1.274 55.185 54.000 -0.149 0.000 0.827 116 D CB 0.156 40.860 40.800 -0.160 0.000 0.966 116 D HN 0.147 nan 8.370 nan 0.000 0.456 117 K N -0.446 119.793 120.400 -0.269 0.000 2.103 117 K HA -0.075 4.245 4.320 0.001 0.000 0.204 117 K C 1.961 178.549 176.600 -0.020 0.000 1.052 117 K CA 0.511 56.666 56.287 -0.219 0.000 0.945 117 K CB -0.715 31.527 32.500 -0.429 0.000 0.722 117 K HN 0.284 nan 8.250 nan 0.000 0.443 118 Y N 0.788 121.042 120.300 -0.076 0.000 2.421 118 Y HA -0.216 4.334 4.550 0.001 0.000 0.292 118 Y C 2.176 178.105 175.900 0.049 0.000 1.136 118 Y CA 1.069 59.173 58.100 0.008 0.000 1.255 118 Y CB 0.045 38.529 38.460 0.039 0.000 0.991 118 Y HN 0.179 nan 8.280 nan 0.000 0.552 119 S N 0.035 115.740 115.700 0.008 0.000 2.440 119 S HA -0.278 4.193 4.470 0.001 0.000 0.238 119 S C 2.001 176.552 174.600 -0.081 0.000 1.010 119 S CA 1.486 59.661 58.200 -0.040 0.000 0.972 119 S CB -0.491 62.694 63.200 -0.024 0.000 0.774 119 S HN 0.537 nan 8.310 nan 0.000 0.501 120 K N 0.571 120.915 120.400 -0.093 0.000 2.147 120 K HA -0.036 4.284 4.320 0.001 0.000 0.205 120 K C 2.575 179.101 176.600 -0.124 0.000 1.049 120 K CA 0.806 57.042 56.287 -0.085 0.000 0.936 120 K CB -0.096 32.367 32.500 -0.063 0.000 0.722 120 K HN 0.245 nan 8.250 nan 0.000 0.446 121 R N -0.688 119.666 120.500 -0.242 0.000 2.128 121 R HA 0.016 4.357 4.340 0.001 0.000 0.211 121 R C -0.219 175.942 176.300 -0.231 0.000 1.067 121 R CA 0.632 56.556 56.100 -0.293 0.000 1.010 121 R CB 0.373 30.409 30.300 -0.439 0.000 0.922 121 R HN 0.124 nan 8.270 nan 0.000 0.457 122 F N 2.057 121.711 119.950 -0.494 0.000 3.065 122 F HA 0.362 4.889 4.527 0.001 0.000 0.383 122 F C -2.204 173.504 175.800 -0.153 0.000 1.259 122 F CA -3.209 54.617 58.000 -0.291 0.000 1.217 122 F CB 1.313 40.126 39.000 -0.312 0.000 2.042 122 F HN -0.159 nan 8.300 nan 0.000 0.641 123 P HA -0.136 nan 4.420 nan 0.000 0.220 123 P C 0.801 178.124 177.300 0.039 0.000 1.148 123 P CA 1.358 64.493 63.100 0.059 0.000 0.803 123 P CB 0.512 32.237 31.700 0.041 0.000 0.782 124 E N -0.316 119.946 120.200 0.103 0.000 2.216 124 E HA -0.029 4.321 4.350 0.001 0.000 0.192 124 E C 2.040 178.536 176.600 -0.174 0.000 0.988 124 E CA 0.182 56.595 56.400 0.022 0.000 0.834 124 E CB -0.960 28.848 29.700 0.181 0.000 0.772 124 E HN 0.114 nan 8.360 nan 0.000 0.479 125 L N 1.372 122.264 121.223 -0.552 0.000 2.129 125 L HA -0.238 4.102 4.340 0.001 0.000 0.212 125 L C 2.305 179.136 176.870 -0.065 0.000 1.087 125 L CA 1.813 56.280 54.840 -0.622 0.000 0.757 125 L CB -0.355 41.135 42.059 -0.949 0.000 0.896 125 L HN 0.318 nan 8.230 nan 0.000 0.434 126 E N -0.005 120.201 120.200 0.009 0.000 2.077 126 E HA -0.236 4.115 4.350 0.001 0.000 0.193 126 E C 1.992 178.541 176.600 -0.085 0.000 0.989 126 E CA 1.928 58.264 56.400 -0.108 0.000 0.800 126 E CB 0.060 29.634 29.700 -0.210 0.000 0.746 126 E HN 0.649 nan 8.360 nan 0.000 0.452 127 S N 0.169 115.834 115.700 -0.058 0.000 2.461 127 S HA -0.007 4.463 4.470 0.001 0.000 0.228 127 S C 2.130 176.721 174.600 -0.015 0.000 1.005 127 S CA 0.403 58.582 58.200 -0.035 0.000 0.942 127 S CB -0.258 62.928 63.200 -0.024 0.000 0.776 127 S HN 0.265 nan 8.310 nan 0.000 0.514 128 L N 0.890 122.103 121.223 -0.016 0.000 2.209 128 L HA 0.212 4.553 4.340 0.001 0.000 0.207 128 L C 0.148 177.031 176.870 0.022 0.000 1.094 128 L CA 0.392 55.233 54.840 0.003 0.000 0.790 128 L CB -0.043 42.014 42.059 -0.002 0.000 0.932 128 L HN 0.192 nan 8.230 nan 0.000 0.447 129 V N 1.322 121.264 119.914 0.048 0.000 2.250 129 V HA 0.177 4.298 4.120 0.001 0.000 0.268 129 V C -1.378 174.757 176.094 0.068 0.000 1.043 129 V CA -0.900 61.452 62.300 0.088 0.000 0.814 129 V CB 0.856 32.775 31.823 0.159 0.000 1.072 129 V HN 0.015 nan 8.190 nan 0.000 0.451 130 P HA -0.125 nan 4.420 nan 0.000 0.216 130 P C 0.666 177.947 177.300 -0.032 0.000 1.153 130 P CA 0.829 63.921 63.100 -0.013 0.000 0.848 130 P CB 0.168 31.861 31.700 -0.011 0.000 0.787 131 N N 0.327 119.016 118.700 -0.020 0.000 2.411 131 N HA 0.001 4.741 4.740 0.001 0.000 0.261 131 N C 1.242 176.699 175.510 -0.089 0.000 1.248 131 N CA 0.487 53.505 53.050 -0.053 0.000 0.885 131 N CB 1.107 39.582 38.487 -0.019 0.000 1.062 131 N HN -0.084 nan 8.380 nan 0.000 0.471 132 A N 5.519 128.184 122.820 -0.258 0.000 1.908 132 A HA -0.137 4.183 4.320 0.001 0.000 0.218 132 A C 2.323 179.841 177.584 -0.110 0.000 1.181 132 A CA 0.977 52.733 52.037 -0.467 0.000 0.627 132 A CB -0.402 18.181 19.000 -0.695 0.000 0.818 132 A HN 0.788 nan 8.150 nan 0.000 0.445 133 L N -0.659 120.527 121.223 -0.063 0.000 2.056 133 L HA -0.157 4.183 4.340 0.001 0.000 0.207 133 L C 2.027 178.909 176.870 0.021 0.000 1.078 133 L CA 1.519 56.355 54.840 -0.006 0.000 0.749 133 L CB -0.617 41.439 42.059 -0.004 0.000 0.901 133 L HN 0.366 nan 8.230 nan 0.000 0.433 134 D N -0.889 119.528 120.400 0.028 0.000 2.117 134 D HA -0.249 4.391 4.640 0.001 0.000 0.197 134 D C 1.819 178.150 176.300 0.052 0.000 0.987 134 D CA 1.252 55.272 54.000 0.035 0.000 0.829 134 D CB -0.234 40.589 40.800 0.037 0.000 0.961 134 D HN 0.297 nan 8.370 nan 0.000 0.460 135 Y N 1.379 121.662 120.300 -0.028 0.000 2.114 135 Y HA -0.165 4.385 4.550 0.001 0.000 0.284 135 Y C 2.275 178.156 175.900 -0.031 0.000 1.143 135 Y CA 1.328 59.421 58.100 -0.011 0.000 1.135 135 Y CB -0.420 38.075 38.460 0.059 0.000 0.980 135 Y HN -0.122 nan 8.280 nan 0.000 0.499 136 I N 0.079 120.692 120.570 0.071 0.000 2.208 136 I HA -0.354 3.816 4.170 0.001 0.000 0.245 136 I C 2.493 178.535 176.117 -0.125 0.000 1.097 136 I CA 1.624 62.907 61.300 -0.027 0.000 1.363 136 I CB -0.403 37.646 38.000 0.081 0.000 1.051 136 I HN 0.198 nan 8.210 nan 0.000 0.413 137 R N -0.110 120.344 120.500 -0.077 0.000 2.096 137 R HA -0.115 4.225 4.340 0.001 0.000 0.235 137 R C 2.296 178.522 176.300 -0.123 0.000 1.127 137 R CA 1.865 57.919 56.100 -0.076 0.000 0.968 137 R CB -0.568 29.711 30.300 -0.036 0.000 0.861 137 R HN 0.355 nan 8.270 nan 0.000 0.440 138 T N 0.702 115.154 114.554 -0.170 0.000 2.777 138 T HA -0.111 4.239 4.350 0.001 0.000 0.266 138 T C 1.992 176.511 174.700 -0.302 0.000 1.040 138 T CA 1.473 63.458 62.100 -0.191 0.000 1.141 138 T CB -0.215 68.549 68.868 -0.174 0.000 0.868 138 T HN 0.247 nan 8.240 nan 0.000 0.444 139 V N 1.104 120.688 119.914 -0.549 0.000 2.427 139 V HA -0.033 4.088 4.120 0.001 0.000 0.248 139 V C 2.292 178.118 176.094 -0.446 0.000 1.051 139 V CA 1.904 63.720 62.300 -0.806 0.000 1.048 139 V CB -0.635 30.333 31.823 -1.425 0.000 0.666 139 V HN 0.363 nan 8.190 nan 0.000 0.456 140 K N -0.016 120.212 120.400 -0.287 0.000 2.063 140 K HA -0.280 4.041 4.320 0.001 0.000 0.208 140 K C 2.254 178.790 176.600 -0.106 0.000 1.048 140 K CA 2.157 58.352 56.287 -0.153 0.000 0.928 140 K CB -0.204 32.235 32.500 -0.102 0.000 0.713 140 K HN 0.619 nan 8.250 nan 0.000 0.442 141 E N 0.535 120.673 120.200 -0.103 0.000 2.072 141 E HA -0.134 4.216 4.350 0.001 0.000 0.190 141 E C 1.803 178.383 176.600 -0.032 0.000 0.982 141 E CA 1.079 57.447 56.400 -0.054 0.000 0.803 141 E CB -0.140 29.536 29.700 -0.040 0.000 0.755 141 E HN 0.199 nan 8.360 nan 0.000 0.453 142 L N -0.444 120.757 121.223 -0.036 0.000 2.068 142 L HA 0.221 4.562 4.340 0.001 0.000 0.204 142 L C 1.850 178.754 176.870 0.056 0.000 1.076 142 L CA 1.540 56.400 54.840 0.034 0.000 0.753 142 L CB -1.254 40.874 42.059 0.114 0.000 0.910 142 L HN 0.388 nan 8.230 nan 0.000 0.439 143 G N -0.320 108.502 108.800 0.036 0.000 2.611 143 G HA2 -0.459 3.501 3.960 0.001 0.000 0.301 143 G HA3 -0.459 3.501 3.960 0.001 0.000 0.301 143 G C 1.127 176.146 174.900 0.198 0.000 1.233 143 G CA 0.643 45.798 45.100 0.093 0.000 0.993 143 G HN 0.290 nan 8.290 nan 0.000 0.553 144 N N 1.355 120.124 118.700 0.116 0.000 2.300 144 N HA 0.037 4.777 4.740 0.001 0.000 0.179 144 N C 1.554 177.093 175.510 0.048 0.000 1.016 144 N CA 1.399 54.498 53.050 0.082 0.000 0.876 144 N CB -0.267 38.246 38.487 0.044 0.000 0.979 144 N HN 0.824 nan 8.380 nan 0.000 0.432 145 S N 1.146 116.872 115.700 0.043 0.000 2.485 145 S HA 0.253 4.723 4.470 0.001 0.000 0.312 145 S C 1.274 175.883 174.600 0.016 0.000 1.102 145 S CA -0.442 57.767 58.200 0.016 0.000 1.066 145 S CB 0.186 63.394 63.200 0.013 0.000 1.102 145 S HN 0.148 nan 8.310 nan 0.000 0.519 146 L N 1.534 122.744 121.223 -0.021 0.000 2.610 146 L HA 0.037 4.378 4.340 0.001 0.000 0.232 146 L C 0.859 177.703 176.870 -0.042 0.000 1.149 146 L CA 0.350 55.160 54.840 -0.050 0.000 0.872 146 L CB -0.513 41.428 42.059 -0.196 0.000 0.992 146 L HN 0.598 nan 8.230 nan 0.000 0.447 147 D N -1.183 119.199 120.400 -0.029 0.000 2.358 147 D HA -0.043 4.598 4.640 0.001 0.000 0.224 147 D C 1.135 177.434 176.300 -0.002 0.000 1.123 147 D CA 0.042 54.031 54.000 -0.019 0.000 0.833 147 D CB -0.033 40.753 40.800 -0.023 0.000 0.946 147 D HN 0.091 nan 8.370 nan 0.000 0.505 148 K N -0.254 120.151 120.400 0.008 0.000 2.505 148 K HA 0.102 4.422 4.320 0.001 0.000 0.192 148 K C 0.736 177.350 176.600 0.022 0.000 1.025 148 K CA -0.149 56.147 56.287 0.015 0.000 1.086 148 K CB 0.052 32.564 32.500 0.019 0.000 0.840 148 K HN 0.196 nan 8.250 nan 0.000 0.514 149 C N 1.604 120.919 119.300 0.025 0.000 2.492 149 C HA 0.022 4.482 4.460 0.001 0.000 0.279 149 C C 0.661 175.667 174.990 0.028 0.000 1.335 149 C CA 0.186 59.226 59.018 0.037 0.000 1.734 149 C CB -0.211 27.557 27.740 0.046 0.000 2.027 149 C HN 0.312 nan 8.230 nan 0.000 0.496 150 K N 2.002 122.412 120.400 0.018 0.000 2.322 150 K HA 0.145 4.466 4.320 0.001 0.000 0.283 150 K C -0.157 176.451 176.600 0.013 0.000 1.042 150 K CA 0.187 56.483 56.287 0.015 0.000 0.958 150 K CB -0.252 32.253 32.500 0.009 0.000 0.984 150 K HN 0.467 nan 8.250 nan 0.000 0.473 151 N N 1.139 119.847 118.700 0.013 0.000 2.727 151 N HA -0.229 4.511 4.740 0.001 0.000 0.249 151 N C -0.838 174.678 175.510 0.011 0.000 1.048 151 N CA 0.388 53.445 53.050 0.011 0.000 0.714 151 N CB -0.713 37.779 38.487 0.009 0.000 0.959 151 N HN 0.600 nan 8.380 nan 0.000 0.544 152 N N 0.805 119.513 118.700 0.013 0.000 2.485 152 N HA 0.149 4.889 4.740 0.001 0.000 0.243 152 N C 0.676 176.192 175.510 0.011 0.000 0.987 152 N CA -0.169 52.888 53.050 0.012 0.000 0.940 152 N CB 1.164 39.659 38.487 0.014 0.000 1.122 152 N HN 0.273 nan 8.380 nan 0.000 0.509 153 E N 2.690 122.895 120.200 0.008 0.000 2.118 153 E HA -0.135 4.215 4.350 0.001 0.000 0.195 153 E C 0.786 177.390 176.600 0.007 0.000 0.992 153 E CA 1.240 57.644 56.400 0.008 0.000 0.804 153 E CB 0.268 29.972 29.700 0.006 0.000 0.741 153 E HN 0.547 nan 8.360 nan 0.000 0.458 154 N N 0.239 118.943 118.700 0.005 0.000 2.244 154 N HA -0.134 4.607 4.740 0.001 0.000 0.183 154 N C 1.800 177.312 175.510 0.003 0.000 1.016 154 N CA 0.596 53.648 53.050 0.003 0.000 0.866 154 N CB -0.162 38.325 38.487 0.000 0.000 0.980 154 N HN 0.247 nan 8.380 nan 0.000 0.430 155 L N 1.234 122.461 121.223 0.007 0.000 2.093 155 L HA -0.128 4.212 4.340 0.001 0.000 0.208 155 L C 1.735 178.612 176.870 0.012 0.000 1.085 155 L CA 1.155 56.001 54.840 0.010 0.000 0.755 155 L CB -0.176 41.894 42.059 0.018 0.000 0.904 155 L HN 0.186 nan 8.230 nan 0.000 0.435 156 Q N -0.833 118.974 119.800 0.012 0.000 2.500 156 Q HA -0.176 4.165 4.340 0.001 0.000 0.213 156 Q C 1.481 177.487 176.000 0.011 0.000 0.974 156 Q CA 0.720 56.531 55.803 0.013 0.000 0.918 156 Q CB 0.160 28.905 28.738 0.012 0.000 0.980 156 Q HN 0.495 nan 8.270 nan 0.000 0.505 157 Q N -0.769 119.036 119.800 0.009 0.000 2.319 157 Q HA 0.144 4.484 4.340 0.001 0.000 0.202 157 Q C 1.262 177.267 176.000 0.008 0.000 0.896 157 Q CA 0.540 56.348 55.803 0.008 0.000 0.942 157 Q CB 0.787 29.529 28.738 0.007 0.000 1.083 157 Q HN 0.473 nan 8.270 nan 0.000 0.510 158 I N -1.022 119.553 120.570 0.008 0.000 3.673 158 I HA 0.085 4.255 4.170 0.001 0.000 0.281 158 I C 0.416 176.541 176.117 0.012 0.000 1.182 158 I CA 0.293 61.597 61.300 0.007 0.000 1.391 158 I CB 0.622 38.621 38.000 -0.002 0.000 1.383 158 I HN -0.057 nan 8.210 nan 0.000 0.456 159 L N 0.487 121.719 121.223 0.015 0.000 2.342 159 L HA 0.409 4.749 4.340 0.001 0.000 0.271 159 L C -0.108 176.775 176.870 0.020 0.000 1.008 159 L CA -0.667 54.185 54.840 0.020 0.000 0.818 159 L CB 1.793 43.867 42.059 0.026 0.000 1.296 159 L HN -0.071 nan 8.230 nan 0.000 0.427 160 T N 1.104 115.670 114.554 0.021 0.000 2.934 160 T HA -0.086 4.265 4.350 0.001 0.000 0.306 160 T C 1.329 176.042 174.700 0.022 0.000 1.042 160 T CA 0.305 62.417 62.100 0.020 0.000 1.145 160 T CB 0.201 69.081 68.868 0.019 0.000 0.982 160 T HN 0.637 nan 8.240 nan 0.000 0.544 161 N N 2.241 120.953 118.700 0.020 0.000 2.137 161 N HA -0.214 4.526 4.740 0.001 0.000 0.190 161 N C 2.035 177.559 175.510 0.024 0.000 1.017 161 N CA 1.264 54.326 53.050 0.021 0.000 0.859 161 N CB -0.065 38.432 38.487 0.017 0.000 1.002 161 N HN 0.715 nan 8.380 nan 0.000 0.428 162 A N -0.024 122.809 122.820 0.022 0.000 1.902 162 A HA -0.143 4.178 4.320 0.001 0.000 0.217 162 A C 2.296 179.898 177.584 0.030 0.000 1.181 162 A CA 2.187 54.238 52.037 0.024 0.000 0.623 162 A CB -1.151 17.861 19.000 0.020 0.000 0.818 162 A HN 0.507 nan 8.150 nan 0.000 0.443 163 T N -1.160 113.413 114.554 0.031 0.000 2.985 163 T HA -0.018 4.333 4.350 0.001 0.000 0.266 163 T C 1.776 176.505 174.700 0.048 0.000 1.076 163 T CA 1.098 63.221 62.100 0.038 0.000 1.135 163 T CB -0.594 68.294 68.868 0.034 0.000 0.890 163 T HN 0.358 nan 8.240 nan 0.000 0.480 164 I N 1.985 122.582 120.570 0.044 0.000 2.091 164 I HA -0.282 3.889 4.170 0.001 0.000 0.239 164 I C 2.806 178.958 176.117 0.059 0.000 1.061 164 I CA 2.497 63.829 61.300 0.052 0.000 1.317 164 I CB -0.491 37.533 38.000 0.040 0.000 1.031 164 I HN 0.460 nan 8.210 nan 0.000 0.401 165 M N -0.664 118.963 119.600 0.046 0.000 2.213 165 M HA -0.104 4.377 4.480 0.001 0.000 0.263 165 M C 2.244 178.575 176.300 0.053 0.000 1.062 165 M CA 1.573 56.900 55.300 0.044 0.000 1.105 165 M CB -0.853 31.766 32.600 0.032 0.000 1.385 165 M HN 0.063 nan 8.290 nan 0.000 0.417 166 V N 1.372 121.319 119.914 0.056 0.000 2.427 166 V HA -0.170 3.951 4.120 0.001 0.000 0.248 166 V C 2.610 178.763 176.094 0.099 0.000 1.051 166 V CA 1.853 64.191 62.300 0.064 0.000 1.048 166 V CB 0.029 31.883 31.823 0.052 0.000 0.666 166 V HN 0.588 nan 8.190 nan 0.000 0.456 167 V N -1.549 118.439 119.914 0.123 0.000 2.548 167 V HA -0.103 4.017 4.120 0.001 0.000 0.249 167 V C 2.310 178.534 176.094 0.216 0.000 1.055 167 V CA 2.177 64.609 62.300 0.220 0.000 1.065 167 V CB -0.570 31.392 31.823 0.232 0.000 0.681 167 V HN 0.559 nan 8.190 nan 0.000 0.462 168 S N 0.859 116.634 115.700 0.124 0.000 2.368 168 S HA -0.137 4.334 4.470 0.001 0.000 0.225 168 S C 1.985 176.611 174.600 0.044 0.000 1.030 168 S CA 1.642 59.883 58.200 0.070 0.000 0.999 168 S CB -0.553 62.675 63.200 0.047 0.000 0.844 168 S HN 0.505 nan 8.310 nan 0.000 0.459 169 V N 2.238 122.185 119.914 0.055 0.000 2.261 169 V HA -0.186 3.935 4.120 0.001 0.000 0.246 169 V C 2.609 178.729 176.094 0.043 0.000 1.047 169 V CA 2.234 64.557 62.300 0.039 0.000 1.015 169 V CB -1.387 30.461 31.823 0.041 0.000 0.642 169 V HN 0.528 nan 8.190 nan 0.000 0.446 170 T N 0.338 114.947 114.554 0.092 0.000 2.849 170 T HA -0.149 4.201 4.350 0.001 0.000 0.270 170 T C 1.973 176.706 174.700 0.056 0.000 1.066 170 T CA 1.325 63.501 62.100 0.126 0.000 1.130 170 T CB -0.405 68.604 68.868 0.236 0.000 0.864 170 T HN 0.567 nan 8.240 nan 0.000 0.481 171 A N 2.026 124.824 122.820 -0.037 0.000 1.902 171 A HA -0.125 4.196 4.320 0.001 0.000 0.217 171 A C 2.598 180.034 177.584 -0.247 0.000 1.181 171 A CA 2.092 53.928 52.037 -0.335 0.000 0.623 171 A CB -0.799 18.035 19.000 -0.278 0.000 0.818 171 A HN 0.620 nan 8.150 nan 0.000 0.443 172 S N -1.011 114.617 115.700 -0.120 0.000 2.357 172 S HA -0.057 4.413 4.470 0.001 0.000 0.221 172 S C 1.402 175.959 174.600 -0.072 0.000 1.031 172 S CA 1.263 59.409 58.200 -0.090 0.000 0.982 172 S CB -1.169 61.999 63.200 -0.053 0.000 0.853 172 S HN 0.639 nan 8.310 nan 0.000 0.458 173 T N 1.350 115.876 114.554 -0.046 0.000 3.185 173 T HA 0.366 4.717 4.350 0.001 0.000 0.287 173 T C 0.578 175.262 174.700 -0.027 0.000 1.051 173 T CA 0.337 62.421 62.100 -0.026 0.000 1.051 173 T CB -0.053 68.813 68.868 -0.003 0.000 1.034 173 T HN 0.379 nan 8.240 nan 0.000 0.685 174 T N 2.733 117.256 114.554 -0.052 0.000 3.114 174 T HA 0.171 4.521 4.350 0.001 0.000 0.240 174 T C 1.082 175.765 174.700 -0.029 0.000 0.983 174 T CA 0.838 62.893 62.100 -0.075 0.000 1.151 174 T CB -0.083 68.681 68.868 -0.173 0.000 0.974 174 T HN 0.678 nan 8.240 nan 0.000 0.442 175 Q N -0.683 119.097 119.800 -0.033 0.000 4.622 175 Q HA -0.122 4.218 4.340 0.001 0.000 0.248 175 Q C 1.004 176.984 176.000 -0.033 0.000 2.516 175 Q CA 1.468 57.259 55.803 -0.020 0.000 0.332 175 Q CB -2.255 26.484 28.738 0.003 0.000 0.201 175 Q HN 0.658 nan 8.270 nan 0.000 0.575 176 G N 3.023 111.802 108.800 -0.034 0.000 2.760 176 G HA2 0.198 4.158 3.960 0.001 0.000 0.236 176 G HA3 0.198 4.158 3.960 0.001 0.000 0.236 176 G C 0.324 175.181 174.900 -0.071 0.000 1.243 176 G CA 0.902 45.970 45.100 -0.054 0.000 0.850 176 G HN 0.442 nan 8.290 nan 0.000 0.595 177 Q N -0.508 119.251 119.800 -0.069 0.000 2.587 177 Q HA 0.313 4.653 4.340 0.001 0.000 0.293 177 Q C -0.568 175.397 176.000 -0.059 0.000 1.083 177 Q CA -0.877 54.890 55.803 -0.060 0.000 0.792 177 Q CB 0.977 29.690 28.738 -0.042 0.000 1.484 177 Q HN 0.626 nan 8.270 nan 0.000 0.446 178 Q N 0.509 120.283 119.800 -0.043 0.000 2.432 178 Q HA 0.274 4.615 4.340 0.001 0.000 0.264 178 Q C -0.341 175.649 176.000 -0.016 0.000 1.035 178 Q CA 0.310 56.096 55.803 -0.028 0.000 0.908 178 Q CB 0.450 29.177 28.738 -0.019 0.000 1.280 178 Q HN 0.435 nan 8.270 nan 0.000 0.455 179 L N 0.556 121.779 121.223 0.001 0.000 2.352 179 L HA 0.350 4.690 4.340 0.001 0.000 0.269 179 L C 0.432 177.312 176.870 0.017 0.000 1.034 179 L CA -0.827 54.020 54.840 0.012 0.000 0.806 179 L CB 1.512 43.592 42.059 0.034 0.000 1.244 179 L HN 0.672 nan 8.230 nan 0.000 0.447 180 S N -0.593 115.118 115.700 0.018 0.000 2.600 180 S HA 0.102 4.573 4.470 0.001 0.000 0.265 180 S C 0.750 175.366 174.600 0.026 0.000 1.325 180 S CA -0.569 57.643 58.200 0.019 0.000 1.002 180 S CB 0.816 64.027 63.200 0.018 0.000 0.921 180 S HN 0.700 nan 8.310 nan 0.000 0.554 181 E N 1.142 121.356 120.200 0.023 0.000 2.160 181 E HA -0.232 4.118 4.350 0.001 0.000 0.195 181 E C 2.007 178.626 176.600 0.031 0.000 0.991 181 E CA 1.698 58.113 56.400 0.025 0.000 0.810 181 E CB -0.193 29.519 29.700 0.020 0.000 0.742 181 E HN 0.941 nan 8.360 nan 0.000 0.466 182 E N 0.854 121.072 120.200 0.031 0.000 2.158 182 E HA -0.138 4.212 4.350 0.001 0.000 0.191 182 E C 1.644 178.274 176.600 0.050 0.000 0.982 182 E CA 0.674 57.097 56.400 0.037 0.000 0.823 182 E CB -0.113 29.607 29.700 0.033 0.000 0.766 182 E HN 0.254 nan 8.360 nan 0.000 0.468 183 E N 0.958 121.187 120.200 0.048 0.000 2.150 183 E HA -0.092 4.258 4.350 0.001 0.000 0.193 183 E C 2.075 178.717 176.600 0.069 0.000 0.985 183 E CA 0.685 57.119 56.400 0.057 0.000 0.814 183 E CB -0.004 29.721 29.700 0.042 0.000 0.752 183 E HN 0.277 nan 8.360 nan 0.000 0.466 184 L N 0.863 122.123 121.223 0.062 0.000 2.027 184 L HA -0.181 4.160 4.340 0.001 0.000 0.206 184 L C 2.267 179.173 176.870 0.059 0.000 1.074 184 L CA 1.199 56.078 54.840 0.065 0.000 0.745 184 L CB -0.243 41.847 42.059 0.053 0.000 0.898 184 L HN 0.109 nan 8.230 nan 0.000 0.433 185 E N -0.343 119.889 120.200 0.053 0.000 2.070 185 E HA -0.289 4.062 4.350 0.001 0.000 0.197 185 E C 2.309 178.950 176.600 0.069 0.000 1.004 185 E CA 1.098 57.528 56.400 0.050 0.000 0.805 185 E CB -0.176 29.548 29.700 0.041 0.000 0.744 185 E HN 0.308 nan 8.360 nan 0.000 0.451 186 R N 0.521 121.077 120.500 0.093 0.000 2.096 186 R HA -0.174 4.166 4.340 0.001 0.000 0.240 186 R C 2.451 178.863 176.300 0.187 0.000 1.139 186 R CA 1.315 57.505 56.100 0.150 0.000 0.952 186 R CB -0.353 30.061 30.300 0.190 0.000 0.854 186 R HN 0.210 nan 8.270 nan 0.000 0.436 187 L N -0.172 121.137 121.223 0.142 0.000 2.072 187 L HA -0.132 4.208 4.340 0.001 0.000 0.205 187 L C 2.544 179.458 176.870 0.073 0.000 1.079 187 L CA 1.246 56.157 54.840 0.118 0.000 0.752 187 L CB -0.407 41.693 42.059 0.069 0.000 0.906 187 L HN 0.275 nan 8.230 nan 0.000 0.436 188 E N 0.354 120.583 120.200 0.048 0.000 2.077 188 E HA -0.250 4.101 4.350 0.001 0.000 0.193 188 E C 1.996 178.615 176.600 0.031 0.000 0.989 188 E CA 1.381 57.795 56.400 0.023 0.000 0.800 188 E CB 0.107 29.818 29.700 0.018 0.000 0.746 188 E HN 0.460 nan 8.360 nan 0.000 0.452 189 E N -0.015 120.212 120.200 0.046 0.000 2.072 189 E HA -0.186 4.165 4.350 0.001 0.000 0.191 189 E C 2.089 178.714 176.600 0.043 0.000 0.985 189 E CA 0.807 57.229 56.400 0.037 0.000 0.801 189 E CB -0.134 29.586 29.700 0.033 0.000 0.750 189 E HN 0.362 nan 8.360 nan 0.000 0.452 190 A N 1.054 123.923 122.820 0.082 0.000 1.902 190 A HA -0.191 4.129 4.320 0.001 0.000 0.217 190 A C 2.490 180.122 177.584 0.080 0.000 1.181 190 A CA 1.270 53.368 52.037 0.102 0.000 0.623 190 A CB -0.873 18.268 19.000 0.236 0.000 0.818 190 A HN 0.349 nan 8.150 nan 0.000 0.443 191 C N -0.211 119.126 119.300 0.062 0.000 2.429 191 C HA -0.094 4.366 4.460 0.001 0.000 0.277 191 C C 2.329 177.328 174.990 0.016 0.000 1.262 191 C CA 0.994 60.029 59.018 0.028 0.000 1.733 191 C CB -1.173 26.558 27.740 -0.015 0.000 2.010 191 C HN 0.599 nan 8.230 nan 0.000 0.483 192 D N 0.354 120.761 120.400 0.012 0.000 2.144 192 D HA -0.129 4.511 4.640 0.001 0.000 0.200 192 D C 1.953 178.255 176.300 0.004 0.000 0.978 192 D CA 1.170 55.173 54.000 0.005 0.000 0.833 192 D CB -0.463 40.339 40.800 0.003 0.000 0.961 192 D HN 0.437 nan 8.370 nan 0.000 0.470 193 M N 1.141 120.746 119.600 0.009 0.000 2.132 193 M HA -0.017 4.463 4.480 0.001 0.000 0.263 193 M C 1.966 178.267 176.300 0.002 0.000 1.065 193 M CA 1.378 56.679 55.300 0.002 0.000 1.122 193 M CB -0.293 32.307 32.600 -0.001 0.000 1.365 193 M HN -0.040 nan 8.290 nan 0.000 0.411 194 A N 0.197 123.026 122.820 0.016 0.000 1.883 194 A HA -0.135 4.185 4.320 0.001 0.000 0.217 194 A C 1.970 179.551 177.584 -0.006 0.000 1.186 194 A CA 1.677 53.724 52.037 0.016 0.000 0.624 194 A CB -1.092 17.937 19.000 0.048 0.000 0.822 194 A HN 0.512 nan 8.150 nan 0.000 0.444 195 L N -0.405 120.815 121.223 -0.005 0.000 2.083 195 L HA -0.136 4.204 4.340 0.001 0.000 0.209 195 L C 2.380 179.235 176.870 -0.025 0.000 1.083 195 L CA 2.212 57.043 54.840 -0.015 0.000 0.752 195 L CB -1.258 40.797 42.059 -0.008 0.000 0.899 195 L HN 0.478 nan 8.230 nan 0.000 0.433 196 E N -0.476 119.713 120.200 -0.019 0.000 2.072 196 E HA -0.138 4.213 4.350 0.001 0.000 0.191 196 E C 2.329 178.909 176.600 -0.035 0.000 0.985 196 E CA 0.934 57.322 56.400 -0.021 0.000 0.801 196 E CB -0.179 29.512 29.700 -0.014 0.000 0.750 196 E HN 0.376 nan 8.360 nan 0.000 0.452 197 L N 0.396 121.597 121.223 -0.037 0.000 2.093 197 L HA -0.159 4.181 4.340 0.001 0.000 0.208 197 L C 2.268 179.084 176.870 -0.090 0.000 1.085 197 L CA 1.326 56.137 54.840 -0.048 0.000 0.755 197 L CB -0.442 41.596 42.059 -0.035 0.000 0.904 197 L HN 0.214 nan 8.230 nan 0.000 0.435 198 N N 0.275 118.907 118.700 -0.113 0.000 2.120 198 N HA -0.175 4.566 4.740 0.001 0.000 0.188 198 N C 1.781 177.094 175.510 -0.328 0.000 1.024 198 N CA 1.530 54.448 53.050 -0.220 0.000 0.852 198 N CB -0.042 38.346 38.487 -0.166 0.000 1.003 198 N HN 0.274 nan 8.380 nan 0.000 0.424 199 A N -0.621 122.102 122.820 -0.162 0.000 1.969 199 A HA -0.051 4.270 4.320 0.001 0.000 0.218 199 A C 2.313 179.866 177.584 -0.050 0.000 1.169 199 A CA 1.731 53.716 52.037 -0.087 0.000 0.635 199 A CB -0.708 18.288 19.000 -0.008 0.000 0.810 199 A HN 0.363 nan 8.150 nan 0.000 0.445 200 S N -0.413 115.255 115.700 -0.054 0.000 2.368 200 S HA -0.129 4.342 4.470 0.001 0.000 0.224 200 S C 2.008 176.609 174.600 0.003 0.000 1.029 200 S CA 1.297 59.488 58.200 -0.015 0.000 0.988 200 S CB -0.233 62.956 63.200 -0.018 0.000 0.838 200 S HN 0.614 nan 8.310 nan 0.000 0.462 201 K N 0.805 121.175 120.400 -0.051 0.000 2.044 201 K HA -0.207 4.113 4.320 0.001 0.000 0.210 201 K C 1.872 178.537 176.600 0.109 0.000 1.049 201 K CA 1.740 58.016 56.287 -0.020 0.000 0.927 201 K CB -0.317 32.108 32.500 -0.124 0.000 0.713 201 K HN 0.581 nan 8.250 nan 0.000 0.443 202 H N -1.118 117.995 119.070 0.071 0.000 2.353 202 H HA -0.053 4.503 4.556 0.001 0.000 0.300 202 H C 2.378 177.779 175.328 0.121 0.000 1.090 202 H CA 0.504 56.614 56.048 0.104 0.000 1.327 202 H CB 0.177 29.983 29.762 0.072 0.000 1.383 202 H HN 0.015 nan 8.280 nan 0.000 0.508 203 R N 1.254 121.875 120.500 0.201 0.000 2.070 203 R HA -0.096 4.244 4.340 0.001 0.000 0.233 203 R C 2.307 178.701 176.300 0.158 0.000 1.137 203 R CA 1.182 57.366 56.100 0.140 0.000 0.945 203 R CB -0.684 29.663 30.300 0.078 0.000 0.845 203 R HN 0.355 nan 8.270 nan 0.000 0.430 204 I N -0.654 120.010 120.570 0.157 0.000 2.163 204 I HA -0.336 3.835 4.170 0.001 0.000 0.243 204 I C 2.245 178.531 176.117 0.282 0.000 1.085 204 I CA 1.430 62.845 61.300 0.192 0.000 1.347 204 I CB -0.447 37.643 38.000 0.149 0.000 1.044 204 I HN 0.183 nan 8.210 nan 0.000 0.408 205 Y N 1.433 121.807 120.300 0.124 0.000 2.207 205 Y HA -0.307 4.243 4.550 0.000 0.000 0.287 205 Y C 2.605 178.563 175.900 0.097 0.000 1.156 205 Y CA 1.532 59.694 58.100 0.104 0.000 1.182 205 Y CB 0.038 38.558 38.460 0.100 0.000 0.979 205 Y HN 0.181 nan 8.280 nan 0.000 0.521 206 E N -0.795 119.478 120.200 0.121 0.000 2.097 206 E HA -0.331 4.019 4.350 0.001 0.000 0.196 206 E C 1.862 178.477 176.600 0.025 0.000 1.000 206 E CA 1.683 58.102 56.400 0.030 0.000 0.804 206 E CB -0.447 29.305 29.700 0.086 0.000 0.740 206 E HN 0.673 nan 8.360 nan 0.000 0.454 207 Y N 0.737 121.020 120.300 -0.028 0.000 2.145 207 Y HA -0.268 4.283 4.550 0.001 0.000 0.286 207 Y C 2.199 178.064 175.900 -0.058 0.000 1.145 207 Y CA 1.236 59.319 58.100 -0.028 0.000 1.148 207 Y CB -0.027 38.433 38.460 0.000 0.000 0.981 207 Y HN -0.159 nan 8.280 nan 0.000 0.507 208 V N 0.786 120.620 119.914 -0.133 0.000 2.358 208 V HA -0.270 3.850 4.120 0.001 0.000 0.246 208 V C 2.079 177.974 176.094 -0.332 0.000 1.047 208 V CA 2.260 64.413 62.300 -0.245 0.000 1.035 208 V CB -0.553 31.238 31.823 -0.052 0.000 0.658 208 V HN 0.454 nan 8.190 nan 0.000 0.452 209 E N -0.200 119.736 120.200 -0.439 0.000 2.072 209 E HA -0.190 4.160 4.350 0.001 0.000 0.191 209 E C 2.431 178.908 176.600 -0.206 0.000 0.985 209 E CA 1.436 57.609 56.400 -0.378 0.000 0.801 209 E CB -0.231 29.210 29.700 -0.431 0.000 0.750 209 E HN 0.528 nan 8.360 nan 0.000 0.452 210 S N 0.391 115.986 115.700 -0.175 0.000 2.356 210 S HA -0.136 4.334 4.470 0.001 0.000 0.223 210 S C 1.954 176.487 174.600 -0.112 0.000 1.032 210 S CA 1.014 59.151 58.200 -0.106 0.000 1.005 210 S CB 0.066 63.228 63.200 -0.062 0.000 0.867 210 S HN 0.085 nan 8.310 nan 0.000 0.449 211 R N 0.352 120.716 120.500 -0.228 0.000 2.127 211 R HA 0.225 4.566 4.340 0.001 0.000 0.217 211 R C 2.227 178.500 176.300 -0.046 0.000 1.074 211 R CA 0.596 56.590 56.100 -0.176 0.000 0.991 211 R CB -0.860 29.203 30.300 -0.395 0.000 0.895 211 R HN 0.446 nan 8.270 nan 0.000 0.450 212 M N 0.794 120.337 119.600 -0.096 0.000 2.213 212 M HA -0.069 4.412 4.480 0.001 0.000 0.263 212 M C 2.000 178.287 176.300 -0.022 0.000 1.062 212 M CA 1.546 56.816 55.300 -0.050 0.000 1.105 212 M CB -0.961 31.591 32.600 -0.081 0.000 1.385 212 M HN 0.087 nan 8.290 nan 0.000 0.417 213 S N -0.806 114.886 115.700 -0.013 0.000 2.562 213 S HA -0.051 4.420 4.470 0.001 0.000 0.221 213 S C 1.572 176.216 174.600 0.073 0.000 0.975 213 S CA 0.026 58.229 58.200 0.005 0.000 0.918 213 S CB -0.422 62.779 63.200 0.002 0.000 0.772 213 S HN 0.449 nan 8.310 nan 0.000 0.531 214 F N 0.920 120.846 119.950 -0.039 0.000 2.500 214 F HA 0.441 4.969 4.527 0.001 0.000 0.285 214 F C 1.607 177.419 175.800 0.020 0.000 1.088 214 F CA 0.173 58.168 58.000 -0.009 0.000 1.432 214 F CB 0.120 39.110 39.000 -0.017 0.000 1.131 214 F HN 0.145 nan 8.300 nan 0.000 0.582 215 I N 0.343 120.964 120.570 0.085 0.000 2.286 215 I HA -0.037 4.134 4.170 0.001 0.000 0.245 215 I C 0.844 176.922 176.117 -0.066 0.000 1.104 215 I CA 1.168 62.489 61.300 0.034 0.000 1.397 215 I CB -0.208 37.854 38.000 0.103 0.000 1.072 215 I HN 0.174 nan 8.210 nan 0.000 0.417 216 A N 0.163 122.941 122.820 -0.071 0.000 3.422 216 A HA 0.350 4.671 4.320 0.001 0.000 0.271 216 A C -1.987 175.541 177.584 -0.095 0.000 1.104 216 A CA -0.715 51.262 52.037 -0.100 0.000 0.899 216 A CB -0.229 18.716 19.000 -0.091 0.000 1.309 216 A HN -0.042 nan 8.150 nan 0.000 0.580 217 P HA -0.168 nan 4.420 nan 0.000 0.216 217 P C 1.007 178.225 177.300 -0.138 0.000 1.153 217 P CA 1.183 64.224 63.100 -0.098 0.000 0.848 217 P CB 0.170 31.823 31.700 -0.079 0.000 0.787 218 N N -0.011 118.610 118.700 -0.132 0.000 2.142 218 N HA -0.071 4.670 4.740 0.001 0.000 0.186 218 N C 2.018 177.445 175.510 -0.140 0.000 1.023 218 N CA 0.703 53.662 53.050 -0.151 0.000 0.852 218 N CB -0.682 37.738 38.487 -0.111 0.000 0.998 218 N HN 0.159 nan 8.380 nan 0.000 0.424 219 L N 1.223 122.382 121.223 -0.107 0.000 2.017 219 L HA -0.141 4.200 4.340 0.001 0.000 0.208 219 L C 2.117 178.938 176.870 -0.081 0.000 1.073 219 L CA 1.160 55.951 54.840 -0.082 0.000 0.745 219 L CB -0.270 41.748 42.059 -0.069 0.000 0.894 219 L HN 0.103 nan 8.230 nan 0.000 0.432 220 S N 0.021 115.667 115.700 -0.090 0.000 2.382 220 S HA -0.145 4.325 4.470 0.001 0.000 0.228 220 S C 1.819 176.361 174.600 -0.096 0.000 1.027 220 S CA 1.125 59.280 58.200 -0.076 0.000 0.991 220 S CB -0.251 62.904 63.200 -0.076 0.000 0.823 220 S HN 0.348 nan 8.310 nan 0.000 0.469 221 I N 1.060 121.526 120.570 -0.172 0.000 2.361 221 I HA -0.177 3.993 4.170 0.001 0.000 0.251 221 I C 1.836 177.859 176.117 -0.157 0.000 1.133 221 I CA 1.145 62.297 61.300 -0.247 0.000 1.413 221 I CB -0.267 37.401 38.000 -0.554 0.000 1.073 221 I HN 0.272 nan 8.210 nan 0.000 0.424 222 I N 0.381 120.879 120.570 -0.120 0.000 2.296 222 I HA -0.146 4.025 4.170 0.001 0.000 0.242 222 I C 1.882 177.984 176.117 -0.024 0.000 1.087 222 I CA 1.210 62.465 61.300 -0.076 0.000 1.393 222 I CB -0.040 37.917 38.000 -0.071 0.000 1.093 222 I HN 0.113 nan 8.210 nan 0.000 0.421 223 I N -1.049 119.517 120.570 -0.007 0.000 3.976 223 I HA 0.520 4.691 4.170 0.001 0.000 0.337 223 I C 0.746 176.891 176.117 0.046 0.000 1.359 223 I CA -0.307 61.012 61.300 0.031 0.000 1.098 223 I CB -0.384 37.642 38.000 0.044 0.000 1.027 223 I HN 0.195 nan 8.210 nan 0.000 0.394 224 G N 1.435 110.257 108.800 0.036 0.000 2.733 224 G HA2 -0.099 3.862 3.960 0.001 0.000 0.686 224 G HA3 -0.099 3.862 3.960 0.001 0.000 0.686 224 G C 0.541 175.482 174.900 0.070 0.000 1.373 224 G CA -0.289 44.856 45.100 0.075 0.000 0.838 224 G HN 0.456 nan 8.290 nan 0.000 0.588 225 A N 0.582 123.446 122.820 0.074 0.000 1.902 225 A HA 0.164 4.485 4.320 0.001 0.000 0.217 225 A C 2.864 180.515 177.584 0.111 0.000 1.181 225 A CA 2.900 54.949 52.037 0.020 0.000 0.623 225 A CB -0.813 18.099 19.000 -0.147 0.000 0.818 225 A HN 2.238 nan 8.150 nan 0.000 0.443 226 S N -0.646 115.222 115.700 0.280 0.000 2.351 226 S HA -0.175 4.295 4.470 0.001 0.000 0.220 226 S C 2.078 176.705 174.600 0.046 0.000 1.035 226 S CA 2.439 60.764 58.200 0.209 0.000 1.031 226 S CB -0.797 62.494 63.200 0.153 0.000 0.928 226 S HN 0.594 nan 8.310 nan 0.000 0.433 227 T N 2.189 116.768 114.554 0.041 0.000 2.788 227 T HA 0.012 4.363 4.350 0.001 0.000 0.268 227 T C 2.082 176.778 174.700 -0.007 0.000 1.044 227 T CA 1.344 63.444 62.100 0.001 0.000 1.139 227 T CB -0.803 68.100 68.868 0.059 0.000 0.867 227 T HN 0.561 nan 8.240 nan 0.000 0.454 228 A N 1.415 124.243 122.820 0.013 0.000 1.933 228 A HA 0.161 4.481 4.320 0.001 0.000 0.218 228 A C 2.628 180.210 177.584 -0.005 0.000 1.175 228 A CA 1.778 53.816 52.037 0.002 0.000 0.628 228 A CB -1.004 17.992 19.000 -0.008 0.000 0.814 228 A HN 0.522 nan 8.150 nan 0.000 0.444 229 A N -0.332 122.487 122.820 -0.002 0.000 1.929 229 A HA -0.074 4.246 4.320 0.001 0.000 0.216 229 A C 2.090 179.659 177.584 -0.024 0.000 1.176 229 A CA 1.557 53.601 52.037 0.012 0.000 0.628 229 A CB -0.340 18.677 19.000 0.028 0.000 0.816 229 A HN 0.529 nan 8.150 nan 0.000 0.444 230 K N 0.096 120.419 120.400 -0.128 0.000 2.026 230 K HA -0.120 4.200 4.320 0.001 0.000 0.208 230 K C 1.962 178.478 176.600 -0.140 0.000 1.048 230 K CA 1.744 57.838 56.287 -0.321 0.000 0.929 230 K CB -0.518 31.472 32.500 -0.849 0.000 0.713 230 K HN 0.783 nan 8.250 nan 0.000 0.439 231 I N -1.592 118.972 120.570 -0.011 0.000 2.439 231 I HA -0.155 4.015 4.170 0.001 0.000 0.251 231 I C 2.366 178.528 176.117 0.076 0.000 1.139 231 I CA 1.175 62.560 61.300 0.141 0.000 1.438 231 I CB -0.291 37.803 38.000 0.157 0.000 1.085 231 I HN 0.094 nan 8.210 nan 0.000 0.427 232 M N 1.946 121.562 119.600 0.026 0.000 2.159 232 M HA -0.037 4.444 4.480 0.001 0.000 0.263 232 M C 2.159 178.486 176.300 0.045 0.000 1.063 232 M CA 2.078 57.364 55.300 -0.022 0.000 1.110 232 M CB -0.402 32.172 32.600 -0.043 0.000 1.374 232 M HN 0.413 nan 8.290 nan 0.000 0.411 233 G N -0.555 108.322 108.800 0.129 0.000 2.433 233 G HA2 -0.244 3.717 3.960 0.001 0.000 0.216 233 G HA3 -0.244 3.717 3.960 0.001 0.000 0.216 233 G C 1.331 176.328 174.900 0.162 0.000 1.186 233 G CA 1.009 46.224 45.100 0.192 0.000 0.779 233 G HN 0.432 nan 8.290 nan 0.000 0.543 234 V N 0.938 120.946 119.914 0.156 0.000 2.626 234 V HA 0.194 4.314 4.120 0.001 0.000 0.252 234 V C 2.841 178.995 176.094 0.100 0.000 1.067 234 V CA 2.225 64.617 62.300 0.153 0.000 1.081 234 V CB -0.378 31.579 31.823 0.222 0.000 0.686 234 V HN 0.406 nan 8.190 nan 0.000 0.468 235 A N -0.281 122.583 122.820 0.072 0.000 2.119 235 A HA 0.372 4.692 4.320 0.001 0.000 0.216 235 A C 1.990 179.576 177.584 0.004 0.000 1.152 235 A CA 1.070 53.121 52.037 0.023 0.000 0.708 235 A CB -0.770 18.224 19.000 -0.011 0.000 0.805 235 A HN 1.758 nan 8.150 nan 0.000 0.460 236 G N -2.067 106.753 108.800 0.034 0.000 2.182 236 G HA2 0.335 4.295 3.960 0.001 0.000 0.248 236 G HA3 0.335 4.295 3.960 0.001 0.000 0.248 236 G C 1.099 175.914 174.900 -0.141 0.000 1.042 236 G CA 0.508 45.649 45.100 0.068 0.000 0.775 236 G HN 2.412 nan 8.290 nan 0.000 0.501 237 G N -2.205 106.308 108.800 -0.479 0.000 2.462 237 G HA2 0.225 4.186 3.960 0.001 0.000 0.685 237 G HA3 0.225 4.186 3.960 0.001 0.000 0.685 237 G C 0.380 174.993 174.900 -0.479 0.000 1.295 237 G CA -0.077 44.442 45.100 -0.968 0.000 0.941 237 G HN 1.377 nan 8.290 nan 0.000 0.554 238 L N 0.317 121.280 121.223 -0.433 0.000 2.072 238 L HA 0.134 4.475 4.340 0.001 0.000 0.205 238 L C 3.091 179.821 176.870 -0.233 0.000 1.079 238 L CA 3.421 58.094 54.840 -0.279 0.000 0.752 238 L CB -1.027 40.875 42.059 -0.262 0.000 0.906 238 L HN 0.833 nan 8.230 nan 0.000 0.436 239 T N -0.275 114.145 114.554 -0.223 0.000 2.708 239 T HA -0.146 4.204 4.350 0.001 0.000 0.266 239 T C 1.742 176.356 174.700 -0.143 0.000 1.037 239 T CA 1.503 63.485 62.100 -0.197 0.000 1.146 239 T CB -0.339 68.432 68.868 -0.162 0.000 0.865 239 T HN 0.307 nan 8.240 nan 0.000 0.435 240 N N 1.193 119.819 118.700 -0.124 0.000 2.120 240 N HA -0.040 4.701 4.740 0.001 0.000 0.188 240 N C 1.809 177.275 175.510 -0.075 0.000 1.024 240 N CA 0.747 53.747 53.050 -0.083 0.000 0.852 240 N CB -0.652 37.795 38.487 -0.067 0.000 1.003 240 N HN 0.227 nan 8.380 nan 0.000 0.424 241 L N 1.317 122.482 121.223 -0.097 0.000 1.994 241 L HA -0.143 4.198 4.340 0.001 0.000 0.208 241 L C 2.327 179.160 176.870 -0.062 0.000 1.071 241 L CA 1.890 56.687 54.840 -0.073 0.000 0.745 241 L CB -1.119 40.885 42.059 -0.092 0.000 0.892 241 L HN 0.240 nan 8.230 nan 0.000 0.431 242 S N -0.137 115.510 115.700 -0.089 0.000 2.465 242 S HA -0.226 4.245 4.470 0.001 0.000 0.241 242 S C 1.553 176.131 174.600 -0.037 0.000 1.000 242 S CA 1.235 59.392 58.200 -0.071 0.000 0.964 242 S CB -0.741 62.388 63.200 -0.118 0.000 0.763 242 S HN 0.752 nan 8.310 nan 0.000 0.512 243 K N 0.025 120.402 120.400 -0.039 0.000 2.493 243 K HA 0.376 4.696 4.320 0.001 0.000 0.207 243 K C 0.044 176.638 176.600 -0.010 0.000 1.033 243 K CA -0.310 55.968 56.287 -0.016 0.000 1.161 243 K CB 0.029 32.518 32.500 -0.018 0.000 0.873 243 K HN 0.363 nan 8.250 nan 0.000 0.491 244 M N 2.743 122.337 119.600 -0.011 0.000 2.423 244 M HA 0.363 4.843 4.480 0.001 0.000 0.335 244 M C -2.327 173.974 176.300 0.001 0.000 1.177 244 M CA -2.310 52.987 55.300 -0.004 0.000 1.038 244 M CB 1.377 33.975 32.600 -0.003 0.000 1.641 244 M HN -0.046 nan 8.290 nan 0.000 0.455 245 P HA 0.172 nan 4.420 nan 0.000 0.274 245 P C -0.132 177.173 177.300 0.008 0.000 1.231 245 P CA -0.128 62.975 63.100 0.005 0.000 0.790 245 P CB 0.683 32.385 31.700 0.003 0.000 0.951 246 A N 2.344 125.171 122.820 0.012 0.000 1.958 246 A HA -0.268 4.052 4.320 0.001 0.000 0.221 246 A C 2.230 179.825 177.584 0.019 0.000 1.178 246 A CA 2.339 54.388 52.037 0.018 0.000 0.642 246 A CB -1.882 17.131 19.000 0.022 0.000 0.816 246 A HN 0.786 nan 8.150 nan 0.000 0.453 247 C N -1.306 118.001 119.300 0.011 0.000 2.437 247 C HA 0.040 4.500 4.460 0.001 0.000 0.283 247 C C 2.008 176.999 174.990 0.002 0.000 1.424 247 C CA 0.875 59.896 59.018 0.004 0.000 1.782 247 C CB -1.461 26.274 27.740 -0.008 0.000 1.833 247 C HN 0.548 nan 8.230 nan 0.000 0.532 248 N N 1.249 119.953 118.700 0.006 0.000 2.432 248 N HA 0.225 4.966 4.740 0.001 0.000 0.174 248 N C 1.597 177.118 175.510 0.018 0.000 1.037 248 N CA 0.784 53.838 53.050 0.007 0.000 0.892 248 N CB -0.359 38.131 38.487 0.005 0.000 1.049 248 N HN 0.514 nan 8.380 nan 0.000 0.442 249 I N 1.174 121.758 120.570 0.024 0.000 2.264 249 I HA -0.256 3.914 4.170 0.001 0.000 0.248 249 I C 2.382 178.531 176.117 0.054 0.000 1.111 249 I CA 0.998 62.321 61.300 0.039 0.000 1.382 249 I CB -0.175 37.845 38.000 0.034 0.000 1.060 249 I HN 0.128 nan 8.210 nan 0.000 0.418 250 M N 0.366 119.995 119.600 0.047 0.000 2.195 250 M HA -0.221 4.259 4.480 0.001 0.000 0.260 250 M C 1.715 178.044 176.300 0.048 0.000 1.066 250 M CA 1.859 57.194 55.300 0.058 0.000 1.089 250 M CB 0.058 32.687 32.600 0.049 0.000 1.377 250 M HN 0.223 nan 8.290 nan 0.000 0.411 251 L N 0.069 121.307 121.223 0.025 0.000 2.667 251 L HA 0.236 4.576 4.340 0.001 0.000 0.232 251 L C 0.034 176.892 176.870 -0.021 0.000 1.138 251 L CA -0.573 54.270 54.840 0.004 0.000 0.921 251 L CB -0.114 41.948 42.059 0.004 0.000 1.180 251 L HN 0.194 nan 8.230 nan 0.000 0.487 252 L N 1.087 122.311 121.223 0.003 0.000 2.513 252 L HA 0.103 4.444 4.340 0.001 0.000 0.272 252 L C 1.398 178.154 176.870 -0.190 0.000 1.187 252 L CA 0.800 55.638 54.840 -0.004 0.000 0.895 252 L CB 0.219 42.342 42.059 0.106 0.000 1.147 252 L HN 0.417 nan 8.230 nan 0.000 0.483 253 G N 2.256 110.862 108.800 -0.323 0.000 2.179 253 G HA2 -0.255 3.705 3.960 0.001 0.000 0.260 253 G HA3 -0.255 3.705 3.960 0.001 0.000 0.260 253 G C 0.438 175.032 174.900 -0.510 0.000 0.977 253 G CA -0.018 44.580 45.100 -0.837 0.000 0.641 253 G HN 0.972 nan 8.290 nan 0.000 0.533 254 A N 0.278 122.949 122.820 -0.248 0.000 2.483 254 A HA 0.553 4.874 4.320 0.001 0.000 0.238 254 A C 0.962 178.485 177.584 -0.102 0.000 1.070 254 A CA 0.439 52.396 52.037 -0.133 0.000 0.770 254 A CB 0.295 19.255 19.000 -0.067 0.000 1.008 254 A HN 0.550 nan 8.150 nan 0.000 0.497 267 V N 1.413 121.311 119.914 -0.027 0.000 4.563 267 V HA 0.451 4.571 4.120 0.001 0.000 0.252 267 V C 0.673 176.740 176.094 -0.045 0.000 0.957 267 V CA -0.325 61.965 62.300 -0.018 0.000 0.781 267 V CB -0.464 31.361 31.823 0.004 0.000 1.086 267 V HN 0.748 nan 8.190 nan 0.000 0.333 268 L N 2.343 123.537 121.223 -0.048 0.000 2.272 268 L HA 0.495 4.835 4.340 0.001 0.000 0.289 268 L C -2.292 174.450 176.870 -0.212 0.000 1.032 268 L CA -1.737 53.030 54.840 -0.122 0.000 0.810 268 L CB 1.297 43.275 42.059 -0.135 0.000 1.205 268 L HN 0.501 nan 8.230 nan 0.000 0.422 269 P HA 0.003 nan 4.420 nan 0.000 0.269 269 P C -0.603 176.404 177.300 -0.487 0.000 1.209 269 P CA 0.104 62.904 63.100 -0.501 0.000 0.776 269 P CB 0.352 31.641 31.700 -0.685 0.000 0.876 270 H N -1.353 117.640 119.070 -0.129 0.000 2.756 270 H HA -0.106 4.451 4.556 0.001 0.000 0.315 270 H C -0.148 175.059 175.328 -0.203 0.000 1.210 270 H CA 1.167 57.135 56.048 -0.133 0.000 1.150 270 H CB -2.804 26.893 29.762 -0.109 0.000 1.463 270 H HN 0.581 nan 8.280 nan 0.000 0.427 271 T N -1.984 112.474 114.554 -0.160 0.000 2.879 271 T HA 0.691 5.042 4.350 0.001 0.000 0.290 271 T C 0.790 175.451 174.700 -0.065 0.000 0.993 271 T CA -0.235 61.705 62.100 -0.267 0.000 0.975 271 T CB 2.909 71.367 68.868 -0.684 0.000 0.981 271 T HN 0.492 nan 8.240 nan 0.000 0.439 272 G N 0.636 109.444 108.800 0.012 0.000 2.795 272 G HA2 0.490 4.451 3.960 0.001 0.000 0.267 272 G HA3 0.490 4.451 3.960 0.001 0.000 0.267 272 G C 0.195 175.189 174.900 0.158 0.000 1.362 272 G CA -1.202 43.903 45.100 0.008 0.000 1.048 272 G HN 0.776 nan 8.290 nan 0.000 0.547 273 Y N -0.686 119.725 120.300 0.185 0.000 2.151 273 Y HA -0.208 4.343 4.550 0.000 0.000 0.284 273 Y C 2.830 178.830 175.900 0.167 0.000 1.166 273 Y CA 1.037 59.247 58.100 0.183 0.000 1.163 273 Y CB -0.189 38.343 38.460 0.119 0.000 0.974 273 Y HN 0.237 nan 8.280 nan 0.000 0.511 274 I N -1.093 119.649 120.570 0.287 0.000 2.163 274 I HA -0.380 3.791 4.170 0.001 0.000 0.243 274 I C 2.296 178.511 176.117 0.163 0.000 1.085 274 I CA 1.642 63.059 61.300 0.196 0.000 1.347 274 I CB -0.442 37.652 38.000 0.156 0.000 1.044 274 I HN 0.248 nan 8.210 nan 0.000 0.408 275 Y N 0.772 121.074 120.300 0.004 0.000 2.207 275 Y HA -0.306 4.244 4.550 0.000 0.000 0.287 275 Y C 2.037 177.833 175.900 -0.173 0.000 1.156 275 Y CA 1.905 59.926 58.100 -0.133 0.000 1.182 275 Y CB -0.251 38.028 38.460 -0.301 0.000 0.979 275 Y HN 0.270 nan 8.280 nan 0.000 0.521 276 H N -0.551 118.621 119.070 0.171 0.000 2.529 276 H HA 0.184 4.741 4.556 0.001 0.000 0.277 276 H C 0.819 176.181 175.328 0.058 0.000 1.004 276 H CA 0.112 56.216 56.048 0.094 0.000 1.167 276 H CB -0.017 29.863 29.762 0.196 0.000 1.445 276 H HN 0.156 nan 8.280 nan 0.000 0.554 277 S N -0.153 115.626 115.700 0.130 0.000 2.585 277 S HA -0.039 4.432 4.470 0.001 0.000 0.273 277 S C 0.904 175.535 174.600 0.051 0.000 1.339 277 S CA -0.664 57.595 58.200 0.098 0.000 1.028 277 S CB 1.169 64.427 63.200 0.097 0.000 0.906 277 S HN 0.151 nan 8.310 nan 0.000 0.528 278 D N 1.059 121.490 120.400 0.052 0.000 2.133 278 D HA -0.161 4.479 4.640 0.001 0.000 0.192 278 D C 1.620 177.944 176.300 0.040 0.000 1.001 278 D CA 1.573 55.596 54.000 0.037 0.000 0.844 278 D CB -0.371 40.453 40.800 0.040 0.000 0.944 278 D HN 0.664 nan 8.370 nan 0.000 0.447 279 I N 0.245 120.857 120.570 0.069 0.000 2.286 279 I HA -0.246 3.924 4.170 0.001 0.000 0.248 279 I C 2.014 178.200 176.117 0.115 0.000 1.115 279 I CA 0.934 62.307 61.300 0.121 0.000 1.392 279 I CB 0.177 38.269 38.000 0.152 0.000 1.065 279 I HN -0.140 nan 8.210 nan 0.000 0.418 280 V N 0.232 120.172 119.914 0.043 0.000 2.379 280 V HA -0.238 3.882 4.120 0.001 0.000 0.245 280 V C 2.277 178.266 176.094 -0.176 0.000 1.044 280 V CA 1.625 63.884 62.300 -0.068 0.000 1.036 280 V CB -0.518 31.232 31.823 -0.122 0.000 0.664 280 V HN 0.422 nan 8.190 nan 0.000 0.453 281 Q N 0.471 120.182 119.800 -0.147 0.000 2.369 281 Q HA -0.102 4.239 4.340 0.001 0.000 0.206 281 Q C 2.271 178.217 176.000 -0.090 0.000 0.963 281 Q CA 1.259 56.973 55.803 -0.148 0.000 0.894 281 Q CB -0.345 28.343 28.738 -0.082 0.000 0.965 281 Q HN 0.781 nan 8.270 nan 0.000 0.475 282 S N -1.286 114.378 115.700 -0.060 0.000 2.507 282 S HA -0.023 4.447 4.470 0.001 0.000 0.235 282 S C 0.522 175.081 174.600 -0.068 0.000 0.988 282 S CA -0.046 58.133 58.200 -0.035 0.000 0.944 282 S CB 0.018 63.226 63.200 0.013 0.000 0.762 282 S HN 0.161 nan 8.310 nan 0.000 0.526 283 L N 1.877 123.022 121.223 -0.131 0.000 2.375 283 L HA 0.583 4.923 4.340 0.001 0.000 0.268 283 L C -2.355 174.456 176.870 -0.099 0.000 1.058 283 L CA -2.330 52.417 54.840 -0.155 0.000 0.803 283 L CB 0.253 42.146 42.059 -0.277 0.000 1.212 283 L HN -0.064 nan 8.230 nan 0.000 0.451 284 P HA 0.023 nan 4.420 nan 0.000 0.264 284 P C -2.023 175.248 177.300 -0.049 0.000 1.183 284 P CA -0.700 62.375 63.100 -0.043 0.000 0.763 284 P CB -0.044 31.640 31.700 -0.026 0.000 0.807 285 P HA -0.275 nan 4.420 nan 0.000 0.219 285 P C 0.958 178.256 177.300 -0.004 0.000 1.158 285 P CA 1.863 64.959 63.100 -0.008 0.000 0.895 285 P CB -0.303 31.404 31.700 0.011 0.000 0.792 286 D N -1.252 119.138 120.400 -0.017 0.000 2.371 286 D HA -0.093 4.547 4.640 0.001 0.000 0.221 286 D C 1.519 177.783 176.300 -0.060 0.000 0.986 286 D CA 0.758 54.740 54.000 -0.029 0.000 0.899 286 D CB -0.618 40.163 40.800 -0.032 0.000 0.902 286 D HN 0.287 nan 8.370 nan 0.000 0.530 287 L N -0.493 120.690 121.223 -0.066 0.000 2.693 287 L HA 0.252 4.593 4.340 0.001 0.000 0.235 287 L C 2.378 179.198 176.870 -0.083 0.000 1.127 287 L CA -0.256 54.522 54.840 -0.103 0.000 0.914 287 L CB 0.270 42.299 42.059 -0.050 0.000 1.193 287 L HN -0.192 nan 8.230 nan 0.000 0.502 288 R N 0.156 120.627 120.500 -0.048 0.000 2.062 288 R HA -0.046 4.294 4.340 0.001 0.000 0.229 288 R C 2.224 178.588 176.300 0.108 0.000 1.128 288 R CA 1.146 57.223 56.100 -0.039 0.000 0.960 288 R CB -0.108 30.106 30.300 -0.143 0.000 0.855 288 R HN 0.278 nan 8.270 nan 0.000 0.432 289 R N 0.710 121.306 120.500 0.160 0.000 2.081 289 R HA -0.129 4.211 4.340 0.001 0.000 0.235 289 R C 2.256 178.601 176.300 0.075 0.000 1.131 289 R CA 1.194 57.384 56.100 0.150 0.000 0.960 289 R CB -0.227 30.111 30.300 0.062 0.000 0.856 289 R HN 0.150 nan 8.270 nan 0.000 0.436 290 K N 0.638 121.027 120.400 -0.018 0.000 2.148 290 K HA -0.068 4.253 4.320 0.001 0.000 0.204 290 K C 2.000 178.671 176.600 0.118 0.000 1.050 290 K CA 1.162 57.401 56.287 -0.080 0.000 0.942 290 K CB 0.017 32.285 32.500 -0.387 0.000 0.724 290 K HN 0.151 nan 8.250 nan 0.000 0.446 291 A N 0.854 123.788 122.820 0.191 0.000 1.929 291 A HA -0.004 4.316 4.320 0.001 0.000 0.216 291 A C 2.240 180.010 177.584 0.310 0.000 1.176 291 A CA 1.465 53.742 52.037 0.401 0.000 0.628 291 A CB -0.508 18.576 19.000 0.140 0.000 0.816 291 A HN 0.410 nan 8.150 nan 0.000 0.444 292 A N -0.332 122.609 122.820 0.201 0.000 1.972 292 A HA -0.123 4.197 4.320 0.001 0.000 0.219 292 A C 2.194 179.877 177.584 0.165 0.000 1.169 292 A CA 1.698 53.846 52.037 0.185 0.000 0.635 292 A CB -0.396 18.740 19.000 0.227 0.000 0.810 292 A HN 0.499 nan 8.150 nan 0.000 0.446 293 R N -1.011 119.584 120.500 0.157 0.000 2.062 293 R HA -0.087 4.254 4.340 0.001 0.000 0.231 293 R C 2.107 178.495 176.300 0.148 0.000 1.136 293 R CA 1.591 57.766 56.100 0.124 0.000 0.948 293 R CB -0.451 29.908 30.300 0.098 0.000 0.845 293 R HN 0.503 nan 8.270 nan 0.000 0.430 294 L N 0.034 121.393 121.223 0.226 0.000 2.017 294 L HA -0.111 4.230 4.340 0.001 0.000 0.208 294 L C 1.882 178.840 176.870 0.147 0.000 1.073 294 L CA 1.635 56.609 54.840 0.224 0.000 0.745 294 L CB -0.343 41.943 42.059 0.378 0.000 0.894 294 L HN -0.007 nan 8.230 nan 0.000 0.432 295 V N 0.116 120.135 119.914 0.175 0.000 2.453 295 V HA -0.202 3.918 4.120 0.001 0.000 0.247 295 V C 2.806 178.951 176.094 0.085 0.000 1.048 295 V CA 1.391 63.761 62.300 0.116 0.000 1.049 295 V CB -1.127 30.788 31.823 0.153 0.000 0.672 295 V HN 0.618 nan 8.190 nan 0.000 0.457 296 A N 0.225 123.104 122.820 0.098 0.000 1.883 296 A HA -0.166 4.155 4.320 0.001 0.000 0.217 296 A C 2.453 180.068 177.584 0.052 0.000 1.186 296 A CA 2.198 54.279 52.037 0.074 0.000 0.624 296 A CB -0.860 18.185 19.000 0.076 0.000 0.822 296 A HN 0.562 nan 8.150 nan 0.000 0.444 297 A N -0.440 122.413 122.820 0.056 0.000 1.908 297 A HA -0.168 4.152 4.320 0.001 0.000 0.218 297 A C 2.044 179.641 177.584 0.023 0.000 1.181 297 A CA 1.954 54.015 52.037 0.040 0.000 0.627 297 A CB -0.328 18.701 19.000 0.048 0.000 0.818 297 A HN 0.361 nan 8.150 nan 0.000 0.445 298 K N -0.598 119.813 120.400 0.018 0.000 2.228 298 K HA 0.003 4.324 4.320 0.001 0.000 0.202 298 K C 1.991 178.584 176.600 -0.011 0.000 1.051 298 K CA 0.988 57.272 56.287 -0.005 0.000 0.960 298 K CB -1.201 31.284 32.500 -0.025 0.000 0.743 298 K HN 0.557 nan 8.250 nan 0.000 0.458 299 C N 1.094 120.395 119.300 0.002 0.000 2.429 299 C HA -0.096 4.364 4.460 0.001 0.000 0.277 299 C C 2.736 177.721 174.990 -0.008 0.000 1.262 299 C CA 1.268 60.284 59.018 -0.004 0.000 1.733 299 C CB -0.843 26.907 27.740 0.017 0.000 2.010 299 C HN 0.511 nan 8.230 nan 0.000 0.483 300 T N 1.839 116.394 114.554 0.003 0.000 2.652 300 T HA -0.173 4.177 4.350 0.001 0.000 0.267 300 T C 1.693 176.390 174.700 -0.005 0.000 1.039 300 T CA 1.495 63.595 62.100 0.000 0.000 1.153 300 T CB -0.414 68.459 68.868 0.009 0.000 0.863 300 T HN 0.472 nan 8.240 nan 0.000 0.428 301 L N 0.879 122.099 121.223 -0.004 0.000 2.012 301 L HA -0.156 4.184 4.340 0.001 0.000 0.210 301 L C 3.137 179.998 176.870 -0.015 0.000 1.073 301 L CA 1.495 56.331 54.840 -0.006 0.000 0.748 301 L CB -0.895 41.158 42.059 -0.010 0.000 0.891 301 L HN 0.270 nan 8.230 nan 0.000 0.431 302 A N 0.069 122.872 122.820 -0.029 0.000 1.933 302 A HA -0.161 4.159 4.320 0.001 0.000 0.218 302 A C 2.560 180.113 177.584 -0.052 0.000 1.175 302 A CA 1.776 53.786 52.037 -0.046 0.000 0.628 302 A CB -0.673 18.290 19.000 -0.062 0.000 0.814 302 A HN 0.423 nan 8.150 nan 0.000 0.444 303 A N -0.043 122.748 122.820 -0.048 0.000 1.877 303 A HA -0.187 4.134 4.320 0.001 0.000 0.216 303 A C 2.240 179.783 177.584 -0.070 0.000 1.186 303 A CA 1.596 53.592 52.037 -0.068 0.000 0.620 303 A CB -0.489 18.476 19.000 -0.058 0.000 0.822 303 A HN 0.567 nan 8.150 nan 0.000 0.443 304 R N -0.714 119.774 120.500 -0.020 0.000 2.081 304 R HA -0.087 4.253 4.340 0.001 0.000 0.235 304 R C 2.010 178.375 176.300 0.108 0.000 1.131 304 R CA 1.448 57.575 56.100 0.045 0.000 0.960 304 R CB -0.616 29.736 30.300 0.086 0.000 0.856 304 R HN 0.396 nan 8.270 nan 0.000 0.436 305 V N 1.556 121.497 119.914 0.045 0.000 2.343 305 V HA -0.231 3.889 4.120 0.001 0.000 0.247 305 V C 1.602 177.689 176.094 -0.013 0.000 1.051 305 V CA 1.881 64.207 62.300 0.043 0.000 1.036 305 V CB -0.410 31.410 31.823 -0.004 0.000 0.654 305 V HN 0.259 nan 8.190 nan 0.000 0.451 306 D N 0.420 120.762 120.400 -0.098 0.000 2.144 306 D HA -0.117 4.523 4.640 0.001 0.000 0.200 306 D C 2.418 178.473 176.300 -0.408 0.000 0.978 306 D CA 1.710 55.584 54.000 -0.211 0.000 0.833 306 D CB -0.249 40.438 40.800 -0.189 0.000 0.961 306 D HN 0.602 nan 8.370 nan 0.000 0.470 307 S N -0.405 115.088 115.700 -0.345 0.000 2.442 307 S HA -0.132 4.338 4.470 0.001 0.000 0.236 307 S C 1.524 175.698 174.600 -0.709 0.000 1.007 307 S CA 0.585 58.462 58.200 -0.538 0.000 0.965 307 S CB -0.499 62.414 63.200 -0.479 0.000 0.773 307 S HN 0.128 nan 8.310 nan 0.000 0.504 308 F N 1.043 120.825 119.950 -0.281 0.000 2.664 308 F HA 0.361 4.889 4.527 0.001 0.000 0.303 308 F C 0.355 176.117 175.800 -0.065 0.000 1.092 308 F CA -0.582 57.340 58.000 -0.131 0.000 1.305 308 F CB -0.575 38.385 39.000 -0.068 0.000 1.054 308 F HN 0.211 nan 8.300 nan 0.000 0.565 309 H N -0.479 118.610 119.070 0.031 0.000 2.770 309 H HA -0.162 4.394 4.556 0.001 0.000 0.309 309 H C 0.048 175.367 175.328 -0.015 0.000 1.206 309 H CA 0.426 56.449 56.048 -0.043 0.000 1.147 309 H CB -1.437 28.279 29.762 -0.076 0.000 1.422 309 H HN 0.208 nan 8.280 nan 0.000 0.420 310 E N -0.068 120.168 120.200 0.061 0.000 2.243 310 E HA 0.394 4.744 4.350 0.001 0.000 0.260 310 E C 0.679 177.282 176.600 0.004 0.000 0.985 310 E CA -0.188 56.234 56.400 0.038 0.000 0.858 310 E CB 1.787 31.509 29.700 0.035 0.000 1.210 310 E HN 0.187 nan 8.360 nan 0.000 0.411 311 S N 0.383 116.085 115.700 0.004 0.000 3.524 311 S HA -0.194 4.277 4.470 0.001 0.000 0.377 311 S C 0.964 175.560 174.600 -0.007 0.000 0.949 311 S CA 0.946 59.146 58.200 0.000 0.000 1.264 311 S CB -1.400 61.797 63.200 -0.006 0.000 0.918 311 S HN 0.661 nan 8.310 nan 0.000 0.517 312 T N -1.503 113.049 114.554 -0.004 0.000 3.085 312 T HA 0.135 4.486 4.350 0.001 0.000 0.263 312 T C 1.067 175.771 174.700 0.008 0.000 1.127 312 T CA 0.815 62.903 62.100 -0.020 0.000 1.103 312 T CB 0.004 68.855 68.868 -0.028 0.000 0.921 312 T HN 0.504 nan 8.240 nan 0.000 0.510 313 E N 0.912 121.132 120.200 0.034 0.000 2.465 313 E HA 0.242 4.593 4.350 0.001 0.000 0.191 313 E C 1.461 178.132 176.600 0.119 0.000 1.053 313 E CA 0.394 56.835 56.400 0.069 0.000 0.869 313 E CB 0.106 29.843 29.700 0.061 0.000 0.977 313 E HN 0.740 nan 8.360 nan 0.000 0.483 314 G N 2.557 111.397 108.800 0.066 0.000 2.143 314 G HA2 -0.396 3.565 3.960 0.001 0.000 0.249 314 G HA3 -0.396 3.565 3.960 0.001 0.000 0.249 314 G C 1.032 176.006 174.900 0.123 0.000 0.981 314 G CA 0.903 46.025 45.100 0.036 0.000 0.665 314 G HN 0.359 nan 8.290 nan 0.000 0.528 315 K N 0.078 120.549 120.400 0.119 0.000 2.034 315 K HA -0.061 4.259 4.320 0.001 0.000 0.214 315 K C 2.513 179.158 176.600 0.074 0.000 1.051 315 K CA 2.347 58.703 56.287 0.116 0.000 0.931 315 K CB -0.322 32.213 32.500 0.058 0.000 0.715 315 K HN 0.341 nan 8.250 nan 0.000 0.446 316 V N 0.706 120.630 119.914 0.017 0.000 2.287 316 V HA -0.208 3.912 4.120 0.001 0.000 0.248 316 V C 2.418 178.486 176.094 -0.044 0.000 1.053 316 V CA 2.207 64.499 62.300 -0.013 0.000 1.027 316 V CB -0.999 30.808 31.823 -0.026 0.000 0.646 316 V HN 0.693 nan 8.190 nan 0.000 0.447 317 G N -1.677 107.060 108.800 -0.104 0.000 2.418 317 G HA2 -0.277 3.684 3.960 0.001 0.000 0.217 317 G HA3 -0.277 3.684 3.960 0.001 0.000 0.217 317 G C 1.482 176.256 174.900 -0.209 0.000 1.158 317 G CA 0.986 45.966 45.100 -0.199 0.000 0.771 317 G HN 0.555 nan 8.290 nan 0.000 0.545 318 Y N 0.775 121.053 120.300 -0.038 0.000 2.293 318 Y HA -0.011 4.539 4.550 0.000 0.000 0.291 318 Y C 2.906 178.775 175.900 -0.051 0.000 1.137 318 Y CA 1.283 59.358 58.100 -0.042 0.000 1.202 318 Y CB 0.083 38.523 38.460 -0.034 0.000 0.990 318 Y HN 0.274 nan 8.280 nan 0.000 0.537 319 E N 0.216 120.468 120.200 0.087 0.000 2.047 319 E HA -0.180 4.170 4.350 0.001 0.000 0.191 319 E C 2.063 178.650 176.600 -0.021 0.000 0.987 319 E CA 1.206 57.620 56.400 0.024 0.000 0.799 319 E CB -0.241 29.466 29.700 0.011 0.000 0.752 319 E HN 0.453 nan 8.360 nan 0.000 0.449 320 L N 1.052 122.251 121.223 -0.041 0.000 2.093 320 L HA -0.164 4.176 4.340 0.001 0.000 0.208 320 L C 2.636 179.446 176.870 -0.101 0.000 1.085 320 L CA 1.019 55.817 54.840 -0.070 0.000 0.755 320 L CB -0.373 41.644 42.059 -0.069 0.000 0.904 320 L HN 0.054 nan 8.230 nan 0.000 0.435 321 K N 0.506 120.854 120.400 -0.087 0.000 2.057 321 K HA -0.262 4.059 4.320 0.001 0.000 0.207 321 K C 1.726 178.255 176.600 -0.117 0.000 1.049 321 K CA 2.160 58.386 56.287 -0.102 0.000 0.931 321 K CB -0.070 32.402 32.500 -0.047 0.000 0.714 321 K HN 0.229 nan 8.250 nan 0.000 0.440 322 D N 0.422 120.783 120.400 -0.065 0.000 2.144 322 D HA -0.176 4.465 4.640 0.001 0.000 0.199 322 D C 1.879 178.101 176.300 -0.130 0.000 0.984 322 D CA 1.191 55.145 54.000 -0.077 0.000 0.834 322 D CB 0.137 40.915 40.800 -0.035 0.000 0.955 322 D HN 0.287 nan 8.370 nan 0.000 0.465 323 E N -0.417 119.705 120.200 -0.130 0.000 2.072 323 E HA -0.143 4.208 4.350 0.001 0.000 0.191 323 E C 2.203 178.651 176.600 -0.254 0.000 0.985 323 E CA 0.709 57.019 56.400 -0.150 0.000 0.801 323 E CB -0.016 29.619 29.700 -0.109 0.000 0.750 323 E HN 0.421 nan 8.360 nan 0.000 0.452 324 I N 1.292 121.665 120.570 -0.327 0.000 2.202 324 I HA -0.245 3.925 4.170 0.001 0.000 0.242 324 I C 2.375 177.988 176.117 -0.839 0.000 1.091 324 I CA 0.912 61.858 61.300 -0.589 0.000 1.368 324 I CB -0.215 37.428 38.000 -0.594 0.000 1.058 324 I HN 0.033 nan 8.210 nan 0.000 0.410 325 E N 1.059 120.917 120.200 -0.569 0.000 2.097 325 E HA -0.239 4.111 4.350 0.001 0.000 0.196 325 E C 2.291 178.721 176.600 -0.283 0.000 1.000 325 E CA 1.374 57.533 56.400 -0.403 0.000 0.804 325 E CB -0.346 29.236 29.700 -0.196 0.000 0.740 325 E HN 0.532 nan 8.360 nan 0.000 0.454 326 R N 0.672 121.021 120.500 -0.253 0.000 2.148 326 R HA -0.012 4.328 4.340 0.001 0.000 0.227 326 R C 2.380 178.528 176.300 -0.253 0.000 1.103 326 R CA 0.825 56.812 56.100 -0.188 0.000 0.983 326 R CB -0.029 30.189 30.300 -0.136 0.000 0.874 326 R HN 0.089 nan 8.270 nan 0.000 0.451 327 K N -0.111 120.047 120.400 -0.404 0.000 2.062 327 K HA -0.041 4.280 4.320 0.001 0.000 0.205 327 K C 1.812 177.871 176.600 -0.902 0.000 1.051 327 K CA 0.963 56.871 56.287 -0.632 0.000 0.941 327 K CB -0.072 32.027 32.500 -0.668 0.000 0.719 327 K HN 0.042 nan 8.250 nan 0.000 0.440 328 F N 2.621 122.072 119.950 -0.831 0.000 2.095 328 F HA -0.213 4.314 4.527 0.000 0.000 0.298 328 F C 2.004 177.656 175.800 -0.247 0.000 1.104 328 F CA 1.121 58.806 58.000 -0.526 0.000 1.232 328 F CB -0.974 37.872 39.000 -0.256 0.000 0.987 328 F HN 0.072 nan 8.300 nan 0.000 0.475 329 D N -0.074 120.323 120.400 -0.004 0.000 2.123 329 D HA -0.159 4.481 4.640 0.001 0.000 0.196 329 D C 2.317 178.626 176.300 0.015 0.000 0.992 329 D CA 0.996 55.002 54.000 0.010 0.000 0.833 329 D CB -0.242 40.549 40.800 -0.015 0.000 0.954 329 D HN 0.128 nan 8.370 nan 0.000 0.455 330 K N -0.174 120.199 120.400 -0.045 0.000 2.217 330 K HA -0.086 4.235 4.320 0.001 0.000 0.202 330 K C 1.838 178.552 176.600 0.191 0.000 1.051 330 K CA 0.380 56.684 56.287 0.029 0.000 0.952 330 K CB -0.035 32.455 32.500 -0.016 0.000 0.736 330 K HN 0.239 nan 8.250 nan 0.000 0.453 331 W N 1.528 122.871 121.300 0.071 0.000 2.518 331 W HA 0.065 4.725 4.660 -0.001 0.000 0.273 331 W C 1.051 177.584 176.519 0.023 0.000 1.247 331 W CA -0.097 57.275 57.345 0.046 0.000 1.288 331 W CB -0.523 28.965 29.460 0.047 0.000 1.107 331 W HN 0.104 nan 8.180 nan 0.000 0.586 332 Q N -0.187 119.752 119.800 0.232 0.000 2.166 332 Q HA 0.403 4.743 4.340 0.001 0.000 0.226 332 Q C -0.577 175.477 176.000 0.090 0.000 0.989 332 Q CA -0.275 55.608 55.803 0.133 0.000 0.966 332 Q CB 1.670 30.468 28.738 0.100 0.000 1.173 332 Q HN -0.244 nan 8.270 nan 0.000 0.509 333 E N 0.000 120.237 120.200 0.062 0.000 2.725 333 E HA 0.000 4.350 4.350 0.001 0.000 0.291 333 E CA 0.000 56.427 56.400 0.045 0.000 0.976 333 E CB 0.000 29.724 29.700 0.041 0.000 0.812 333 E HN 0.000 nan 8.360 nan 0.000 0.440