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 2ae7_1_C DATA FIRST_RESID 127 DATA SEQUENCE LPAcPEESPL LVGPMLIEFN MPVDLELVAK QNPNVKMGGR YAPRDcVSPH DATA SEQUENCE KVAIIIPFRN RQEHLKYWLY YLHPVLQRQQ LDYGIYVINQ AGDTIFNRAK DATA SEQUENCE LLNVGFQEAL KDYDYTcFVF SDVDLIPMND HNAYRcFSQP RHISVAMDKF DATA SEQUENCE GFSLPYVQYF GGVSALSKQQ FLTINGFPNN YWGWGGEDDD IFNRLVFRGM DATA SEQUENCE SISRPNAVVG TTRHIRHSRD KKNEPNPQRF DRIAHTKETM LSDGLNSLTY DATA SEQUENCE QVLDVQRYPL YTQITVDIGT PS 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 127 L HA 0.000 nan 4.340 nan 0.000 0.249 127 L C 0.000 176.863 176.870 -0.012 0.000 1.165 127 L CA 0.000 54.831 54.840 -0.014 0.000 0.813 127 L CB 0.000 42.048 42.059 -0.018 0.000 0.961 128 P HA 0.434 nan 4.420 nan 0.000 0.276 128 P C -0.682 176.613 177.300 -0.009 0.000 1.252 128 P CA -0.496 62.599 63.100 -0.008 0.000 0.802 128 P CB 1.055 32.752 31.700 -0.004 0.000 1.035 129 A N 0.707 123.520 122.820 -0.011 0.000 2.386 129 A HA 0.264 4.584 4.320 0.000 0.000 0.248 129 A C 0.538 178.119 177.584 -0.005 0.000 1.082 129 A CA -0.462 51.566 52.037 -0.015 0.000 0.789 129 A CB -0.365 18.622 19.000 -0.022 0.000 1.025 129 A HN 0.692 nan 8.150 nan 0.000 0.490 130 c N 2.828 121.428 118.600 -0.001 0.000 2.657 130 c HA 0.419 4.989 4.570 0.000 0.000 0.404 130 c C -1.476 172.623 174.090 0.015 0.000 1.291 130 c CA -0.571 55.768 56.329 0.017 0.000 2.218 130 c CB -0.296 42.237 42.510 0.039 0.000 2.687 130 c HN 0.765 nan 8.230 nan 0.000 0.634 131 P HA 0.020 nan 4.420 nan 0.000 0.268 131 P C 0.579 177.894 177.300 0.026 0.000 1.208 131 P CA 0.296 63.407 63.100 0.019 0.000 0.777 131 P CB 0.457 32.169 31.700 0.021 0.000 0.875 132 E N 0.694 120.906 120.200 0.020 0.000 2.086 132 E HA -0.212 4.138 4.350 0.000 0.000 0.200 132 E C 0.444 177.077 176.600 0.055 0.000 1.012 132 E CA 1.262 57.680 56.400 0.030 0.000 0.812 132 E CB 0.257 29.971 29.700 0.023 0.000 0.743 132 E HN 0.491 nan 8.360 nan 0.000 0.453 133 E N 0.324 120.546 120.200 0.037 0.000 2.212 133 E HA 0.151 4.501 4.350 0.000 0.000 0.268 133 E C -1.422 175.192 176.600 0.024 0.000 0.902 133 E CA -0.355 56.062 56.400 0.029 0.000 0.779 133 E CB 1.897 31.595 29.700 -0.003 0.000 1.172 133 E HN -0.001 nan 8.360 nan 0.000 0.409 134 S N 3.453 119.169 115.700 0.027 0.000 2.549 134 S HA 0.133 4.603 4.470 0.000 0.000 0.283 134 S C -1.527 173.080 174.600 0.012 0.000 1.320 134 S CA -1.020 57.199 58.200 0.032 0.000 1.058 134 S CB 0.670 63.897 63.200 0.045 0.000 0.882 134 S HN 0.419 nan 8.310 nan 0.000 0.498 135 P HA 0.138 nan 4.420 nan 0.000 0.255 135 P C 0.616 177.931 177.300 0.025 0.000 1.248 135 P CA 0.288 63.398 63.100 0.017 0.000 0.807 135 P CB 0.055 31.767 31.700 0.019 0.000 1.150 136 L N -1.057 120.184 121.223 0.030 0.000 2.607 136 L HA 0.190 4.530 4.340 0.000 0.000 0.228 136 L C 1.188 178.080 176.870 0.037 0.000 1.123 136 L CA -0.202 54.656 54.840 0.031 0.000 0.890 136 L CB -0.402 41.676 42.059 0.032 0.000 1.103 136 L HN -0.127 nan 8.230 nan 0.000 0.468 137 L N 0.847 122.102 121.223 0.054 0.000 2.485 137 L HA 0.017 4.357 4.340 0.000 0.000 0.275 137 L C 1.313 178.257 176.870 0.124 0.000 1.207 137 L CA -0.079 54.825 54.840 0.107 0.000 0.855 137 L CB 0.897 43.053 42.059 0.161 0.000 1.114 137 L HN 0.021 nan 8.230 nan 0.000 0.485 138 V N -1.007 118.956 119.914 0.082 0.000 3.556 138 V HA 0.504 4.624 4.120 0.000 0.000 0.287 138 V C 0.921 176.981 176.094 -0.057 0.000 1.422 138 V CA 0.451 62.765 62.300 0.023 0.000 1.038 138 V CB -0.235 31.580 31.823 -0.013 0.000 0.850 138 V HN 1.129 nan 8.190 nan 0.000 0.437 139 G N 1.312 110.024 108.800 -0.146 0.000 2.514 139 G HA2 -0.220 3.740 3.960 0.000 0.000 0.265 139 G HA3 -0.220 3.740 3.960 0.000 0.000 0.265 139 G C -2.486 172.262 174.900 -0.254 0.000 1.150 139 G CA -0.093 44.728 45.100 -0.465 0.000 0.959 139 G HN 0.597 nan 8.290 nan 0.000 0.556 140 P HA 0.393 nan 4.420 nan 0.000 0.262 140 P C 0.055 177.284 177.300 -0.118 0.000 1.182 140 P CA 0.849 63.860 63.100 -0.148 0.000 0.761 140 P CB 0.343 31.967 31.700 -0.127 0.000 0.795 141 M N 2.027 121.557 119.600 -0.116 0.000 2.658 141 M HA 0.412 4.892 4.480 0.000 0.000 0.295 141 M C -0.503 175.727 176.300 -0.117 0.000 1.248 141 M CA -0.971 54.267 55.300 -0.104 0.000 0.843 141 M CB 1.756 34.291 32.600 -0.107 0.000 1.749 141 M HN 0.036 nan 8.290 nan 0.000 0.464 142 L N 3.010 124.178 121.223 -0.093 0.000 2.265 142 L HA 0.463 4.803 4.340 0.000 0.000 0.288 142 L C -0.918 175.857 176.870 -0.159 0.000 1.058 142 L CA -0.593 54.184 54.840 -0.106 0.000 0.809 142 L CB 0.531 42.556 42.059 -0.056 0.000 1.179 142 L HN 0.427 nan 8.230 nan 0.000 0.429 143 I N 3.480 123.866 120.570 -0.307 0.000 2.362 143 I HA 0.434 4.604 4.170 0.000 0.000 0.289 143 I C -0.049 175.688 176.117 -0.634 0.000 0.994 143 I CA -0.362 60.565 61.300 -0.623 0.000 1.158 143 I CB 1.594 39.126 38.000 -0.781 0.000 1.315 143 I HN 0.640 nan 8.210 nan 0.000 0.451 144 E N 5.669 125.557 120.200 -0.520 0.000 2.292 144 E HA 0.412 4.762 4.350 0.000 0.000 0.272 144 E C -1.154 175.165 176.600 -0.468 0.000 0.881 144 E CA -0.410 55.708 56.400 -0.471 0.000 0.754 144 E CB 2.676 32.299 29.700 -0.128 0.000 1.201 144 E HN 0.389 nan 8.360 nan 0.000 0.425 145 F N 2.327 122.156 119.950 -0.201 0.000 2.928 145 F HA 0.204 4.731 4.527 0.000 0.000 0.337 145 F C 1.130 176.811 175.800 -0.200 0.000 1.259 145 F CA -0.469 57.214 58.000 -0.529 0.000 1.267 145 F CB 0.431 39.045 39.000 -0.642 0.000 0.986 145 F HN 0.262 nan 8.300 nan 0.000 0.507 146 N N 1.069 119.828 118.700 0.098 0.000 2.299 146 N HA 0.101 4.841 4.740 0.000 0.000 0.246 146 N C -0.295 175.302 175.510 0.145 0.000 1.254 146 N CA -0.085 53.043 53.050 0.130 0.000 0.879 146 N CB 0.638 39.164 38.487 0.065 0.000 1.214 146 N HN 0.224 nan 8.380 nan 0.000 0.510 147 M N -0.365 119.362 119.600 0.211 0.000 2.619 147 M HA 0.668 5.148 4.480 0.000 0.000 0.297 147 M C -3.203 173.173 176.300 0.126 0.000 1.229 147 M CA -1.681 53.696 55.300 0.128 0.000 0.860 147 M CB 1.254 33.889 32.600 0.059 0.000 1.741 147 M HN -0.274 nan 8.290 nan 0.000 0.462 148 P HA 0.376 nan 4.420 nan 0.000 0.275 148 P C -1.022 176.190 177.300 -0.147 0.000 1.227 148 P CA -0.271 62.796 63.100 -0.055 0.000 0.781 148 P CB 1.108 32.782 31.700 -0.043 0.000 0.906 149 V N 3.154 122.925 119.914 -0.238 0.000 2.417 149 V HA 0.217 4.337 4.120 0.000 0.000 0.291 149 V C 0.015 175.998 176.094 -0.185 0.000 1.024 149 V CA -0.250 61.875 62.300 -0.292 0.000 0.861 149 V CB 1.477 33.056 31.823 -0.407 0.000 0.985 149 V HN 0.575 nan 8.190 nan 0.000 0.436 150 D N 4.254 124.573 120.400 -0.135 0.000 2.460 150 D HA 0.324 4.964 4.640 0.000 0.000 0.232 150 D C 0.985 177.260 176.300 -0.042 0.000 1.079 150 D CA -0.349 53.605 54.000 -0.076 0.000 0.864 150 D CB 1.357 42.123 40.800 -0.056 0.000 1.048 150 D HN 0.400 nan 8.370 nan 0.000 0.523 151 L N 2.542 123.747 121.223 -0.029 0.000 2.263 151 L HA -0.149 4.191 4.340 0.000 0.000 0.216 151 L C 1.905 178.788 176.870 0.021 0.000 1.111 151 L CA 1.021 55.870 54.840 0.015 0.000 0.773 151 L CB -0.113 41.961 42.059 0.026 0.000 0.906 151 L HN 0.495 nan 8.230 nan 0.000 0.439 152 E N -0.272 119.930 120.200 0.004 0.000 2.150 152 E HA -0.193 4.157 4.350 0.000 0.000 0.193 152 E C 2.123 178.728 176.600 0.008 0.000 0.985 152 E CA 0.753 57.157 56.400 0.007 0.000 0.814 152 E CB 0.076 29.776 29.700 0.000 0.000 0.752 152 E HN 0.305 nan 8.360 nan 0.000 0.466 153 L N 0.029 121.256 121.223 0.006 0.000 2.095 153 L HA -0.113 4.227 4.340 0.000 0.000 0.204 153 L C 2.241 179.131 176.870 0.034 0.000 1.080 153 L CA 0.980 55.828 54.840 0.012 0.000 0.759 153 L CB -0.380 41.680 42.059 0.002 0.000 0.914 153 L HN -0.026 nan 8.230 nan 0.000 0.439 154 V N -0.257 119.690 119.914 0.054 0.000 2.392 154 V HA -0.309 3.811 4.120 0.000 0.000 0.249 154 V C 2.669 178.786 176.094 0.039 0.000 1.059 154 V CA 1.598 63.954 62.300 0.094 0.000 1.051 154 V CB -1.228 30.684 31.823 0.149 0.000 0.658 154 V HN 0.493 nan 8.190 nan 0.000 0.455 155 A N -0.429 122.404 122.820 0.022 0.000 1.930 155 A HA -0.185 4.135 4.320 0.000 0.000 0.217 155 A C 2.304 179.879 177.584 -0.016 0.000 1.175 155 A CA 1.607 53.638 52.037 -0.010 0.000 0.627 155 A CB -0.369 18.630 19.000 -0.001 0.000 0.815 155 A HN 0.515 nan 8.150 nan 0.000 0.443 156 K N -0.365 120.033 120.400 -0.002 0.000 2.211 156 K HA -0.109 4.211 4.320 0.000 0.000 0.203 156 K C 1.991 178.588 176.600 -0.005 0.000 1.050 156 K CA 1.285 57.570 56.287 -0.003 0.000 0.945 156 K CB -0.116 32.385 32.500 0.002 0.000 0.732 156 K HN 0.635 nan 8.250 nan 0.000 0.451 157 Q N 0.078 119.879 119.800 0.001 0.000 2.389 157 Q HA 0.020 4.360 4.340 0.000 0.000 0.204 157 Q C 0.279 176.261 176.000 -0.030 0.000 0.944 157 Q CA 0.530 56.331 55.803 -0.004 0.000 0.908 157 Q CB 0.264 29.013 28.738 0.018 0.000 1.002 157 Q HN 0.229 nan 8.270 nan 0.000 0.493 158 N N 0.738 119.411 118.700 -0.045 0.000 2.757 158 N HA 0.146 4.886 4.740 0.000 0.000 0.296 158 N C -2.309 173.159 175.510 -0.071 0.000 1.874 158 N CA -0.976 52.026 53.050 -0.081 0.000 0.885 158 N CB 1.291 39.696 38.487 -0.137 0.000 1.242 158 N HN 0.034 nan 8.380 nan 0.000 0.488 159 P HA -0.086 nan 4.420 nan 0.000 0.218 159 P C 0.937 178.234 177.300 -0.005 0.000 1.146 159 P CA 1.185 64.273 63.100 -0.020 0.000 0.813 159 P CB 0.387 32.082 31.700 -0.008 0.000 0.778 160 N N -0.988 117.724 118.700 0.019 0.000 2.494 160 N HA -0.008 4.732 4.740 0.000 0.000 0.182 160 N C 0.112 175.699 175.510 0.129 0.000 1.076 160 N CA 0.337 53.448 53.050 0.102 0.000 0.908 160 N CB -0.223 38.404 38.487 0.233 0.000 0.967 160 N HN 0.068 nan 8.380 nan 0.000 0.449 161 V N 2.413 122.332 119.914 0.007 0.000 2.479 161 V HA 0.019 4.139 4.120 0.000 0.000 0.281 161 V C 0.519 176.578 176.094 -0.059 0.000 1.031 161 V CA -0.118 62.149 62.300 -0.055 0.000 1.038 161 V CB 0.311 31.971 31.823 -0.270 0.000 0.981 161 V HN 0.032 nan 8.190 nan 0.000 0.478 162 K N 3.749 124.113 120.400 -0.059 0.000 2.090 162 K HA 0.454 4.774 4.320 0.000 0.000 0.250 162 K C 0.034 176.590 176.600 -0.072 0.000 1.004 162 K CA -0.735 55.511 56.287 -0.069 0.000 0.919 162 K CB 0.468 32.915 32.500 -0.088 0.000 1.045 162 K HN 0.585 nan 8.250 nan 0.000 0.471 163 M N 1.363 120.924 119.600 -0.065 0.000 2.240 163 M HA 0.039 4.519 4.480 0.000 0.000 0.346 163 M C 0.914 177.166 176.300 -0.081 0.000 1.236 163 M CA 1.958 57.219 55.300 -0.066 0.000 0.986 163 M CB -0.404 32.157 32.600 -0.065 0.000 1.786 163 M HN 0.818 nan 8.290 nan 0.000 0.457 164 G N 2.462 111.209 108.800 -0.088 0.000 2.157 164 G HA2 -0.088 3.872 3.960 0.000 0.000 0.248 164 G HA3 -0.088 3.872 3.960 0.000 0.000 0.248 164 G C 0.904 175.749 174.900 -0.091 0.000 0.979 164 G CA 0.339 45.370 45.100 -0.115 0.000 0.650 164 G HN 2.111 nan 8.290 nan 0.000 0.529 165 G N -0.945 107.844 108.800 -0.018 0.000 2.298 165 G HA2 -0.131 3.829 3.960 0.000 0.000 0.287 165 G HA3 -0.131 3.829 3.960 0.000 0.000 0.287 165 G C 0.124 175.016 174.900 -0.015 0.000 1.075 165 G CA 0.815 45.966 45.100 0.085 0.000 0.960 165 G HN 0.851 nan 8.290 nan 0.000 0.502 166 R N -0.875 119.556 120.500 -0.115 0.000 2.589 166 R HA 0.746 5.086 4.340 0.000 0.000 0.293 166 R C -0.868 175.287 176.300 -0.243 0.000 0.963 166 R CA -0.884 55.089 56.100 -0.211 0.000 0.905 166 R CB 1.875 32.061 30.300 -0.190 0.000 1.144 166 R HN 0.487 nan 8.270 nan 0.000 0.459 167 Y N -0.219 119.737 120.300 -0.573 0.000 2.519 167 Y HA 0.591 5.141 4.550 0.000 0.000 0.336 167 Y C -1.858 173.868 175.900 -0.290 0.000 1.089 167 Y CA -0.643 57.185 58.100 -0.453 0.000 1.025 167 Y CB 2.084 40.222 38.460 -0.535 0.000 1.318 167 Y HN 0.767 nan 8.280 nan 0.000 0.452 168 A N 6.118 128.207 122.820 -1.218 0.000 2.547 168 A HA 0.748 5.068 4.320 0.000 0.000 0.297 168 A C -3.187 173.756 177.584 -1.068 0.000 1.056 168 A CA -1.741 49.797 52.037 -0.831 0.000 0.688 168 A CB 1.677 20.445 19.000 -0.386 0.000 1.282 168 A HN 0.416 nan 8.150 nan 0.000 0.400 169 P HA 0.216 nan 4.420 nan 0.000 0.271 169 P C 0.190 177.389 177.300 -0.168 0.000 1.216 169 P CA -0.085 62.876 63.100 -0.232 0.000 0.776 169 P CB 0.810 32.524 31.700 0.023 0.000 0.881 170 R N 1.449 121.894 120.500 -0.093 0.000 2.119 170 R HA -0.019 4.321 4.340 0.000 0.000 0.222 170 R C 0.999 177.280 176.300 -0.032 0.000 1.088 170 R CA 1.143 57.205 56.100 -0.063 0.000 0.984 170 R CB -0.100 30.183 30.300 -0.028 0.000 0.884 170 R HN 0.519 nan 8.270 nan 0.000 0.447 171 D N -0.220 120.175 120.400 -0.008 0.000 2.354 171 D HA 0.031 4.671 4.640 0.000 0.000 0.209 171 D C 0.711 177.011 176.300 -0.000 0.000 1.015 171 D CA 0.510 54.510 54.000 0.001 0.000 0.867 171 D CB 0.364 41.174 40.800 0.016 0.000 0.933 171 D HN 0.289 nan 8.370 nan 0.000 0.520 172 c N -1.948 116.650 118.600 -0.004 0.000 3.312 172 c HA 0.616 5.186 4.570 0.000 0.000 0.332 172 c C -0.568 173.517 174.090 -0.009 0.000 1.340 172 c CA -1.110 55.217 56.329 -0.002 0.000 1.265 172 c CB 1.192 43.709 42.510 0.012 0.000 1.563 172 c HN -0.126 nan 8.230 nan 0.000 0.471 173 V N 2.480 122.388 119.914 -0.011 0.000 2.383 173 V HA 0.562 4.682 4.120 0.000 0.000 0.275 173 V C 0.702 176.790 176.094 -0.010 0.000 1.036 173 V CA 0.392 62.683 62.300 -0.014 0.000 0.889 173 V CB 1.304 33.115 31.823 -0.020 0.000 0.985 173 V HN 1.055 nan 8.190 nan 0.000 0.459 174 S N 6.557 122.261 115.700 0.007 0.000 2.565 174 S HA 0.417 4.887 4.470 0.000 0.000 0.274 174 S C -1.073 173.491 174.600 -0.060 0.000 1.309 174 S CA -1.128 57.079 58.200 0.013 0.000 1.043 174 S CB 1.313 64.576 63.200 0.106 0.000 0.939 174 S HN 0.718 nan 8.310 nan 0.000 0.504 175 P HA 0.151 nan 4.420 nan 0.000 0.255 175 P C -0.647 176.444 177.300 -0.348 0.000 1.248 175 P CA 0.148 63.068 63.100 -0.300 0.000 0.807 175 P CB 0.008 31.468 31.700 -0.400 0.000 1.150 176 H N 1.168 120.263 119.070 0.043 0.000 2.581 176 H HA 0.357 4.913 4.556 0.000 0.000 0.308 176 H C 0.022 175.422 175.328 0.120 0.000 1.040 176 H CA -0.360 55.723 56.048 0.058 0.000 1.231 176 H CB 1.133 30.926 29.762 0.053 0.000 1.396 176 H HN 0.018 nan 8.280 nan 0.000 0.467 177 K N 3.366 123.894 120.400 0.212 0.000 2.414 177 K HA 0.358 4.678 4.320 0.000 0.000 0.251 177 K C -0.704 176.074 176.600 0.296 0.000 1.037 177 K CA -0.475 55.983 56.287 0.284 0.000 0.980 177 K CB 1.384 33.979 32.500 0.159 0.000 1.280 177 K HN 0.220 nan 8.250 nan 0.000 0.451 178 V N 2.026 122.137 119.914 0.328 0.000 2.417 178 V HA 0.478 4.598 4.120 0.000 0.000 0.291 178 V C -0.121 175.891 176.094 -0.137 0.000 1.024 178 V CA -1.062 61.284 62.300 0.078 0.000 0.861 178 V CB 1.500 33.395 31.823 0.119 0.000 0.985 178 V HN 0.735 nan 8.190 nan 0.000 0.436 179 A N 6.446 128.875 122.820 -0.652 0.000 2.249 179 A HA 0.750 5.070 4.320 0.000 0.000 0.314 179 A C -0.422 177.008 177.584 -0.257 0.000 1.290 179 A CA -0.471 51.114 52.037 -0.752 0.000 0.893 179 A CB 0.153 18.427 19.000 -1.210 0.000 1.165 179 A HN 0.634 nan 8.150 nan 0.000 0.530 180 I N 3.898 124.476 120.570 0.014 0.000 2.325 180 I HA 0.283 4.453 4.170 0.000 0.000 0.291 180 I C -0.148 176.014 176.117 0.075 0.000 1.019 180 I CA -0.160 61.185 61.300 0.076 0.000 1.302 180 I CB 0.457 38.604 38.000 0.244 0.000 1.401 180 I HN 0.466 nan 8.210 nan 0.000 0.485 181 I N 7.435 128.005 120.570 -0.001 0.000 2.389 181 I HA 0.421 4.591 4.170 0.000 0.000 0.288 181 I C -0.175 175.991 176.117 0.081 0.000 0.999 181 I CA -0.429 60.909 61.300 0.063 0.000 1.129 181 I CB 1.712 39.758 38.000 0.076 0.000 1.288 181 I HN 0.330 nan 8.210 nan 0.000 0.444 182 I N 8.393 128.970 120.570 0.012 0.000 2.355 182 I HA 0.334 4.504 4.170 0.000 0.000 0.288 182 I C -2.237 173.954 176.117 0.123 0.000 0.999 182 I CA -2.071 59.218 61.300 -0.018 0.000 1.163 182 I CB 1.702 39.530 38.000 -0.288 0.000 1.316 182 I HN 0.263 nan 8.210 nan 0.000 0.454 183 P HA 0.157 nan 4.420 nan 0.000 0.271 183 P C -1.104 176.459 177.300 0.438 0.000 1.220 183 P CA 0.198 63.469 63.100 0.285 0.000 0.768 183 P CB 0.882 32.754 31.700 0.287 0.000 0.848 184 F N 3.214 123.333 119.950 0.280 0.000 2.631 184 F HA 0.649 5.176 4.527 0.000 0.000 0.308 184 F C -0.968 175.014 175.800 0.303 0.000 1.097 184 F CA -0.871 57.264 58.000 0.224 0.000 0.952 184 F CB 2.320 41.368 39.000 0.080 0.000 1.307 184 F HN 0.316 nan 8.300 nan 0.000 0.450 185 R N 4.376 124.556 120.500 -0.532 0.000 3.262 185 R HA 0.198 4.538 4.340 0.000 0.000 0.270 185 R C -1.179 174.700 176.300 -0.701 0.000 1.147 185 R CA -0.427 55.448 56.100 -0.375 0.000 1.189 185 R CB 0.660 31.027 30.300 0.112 0.000 1.271 185 R HN 0.845 nan 8.270 nan 0.000 0.447 186 N N 2.277 120.609 118.700 -0.613 0.000 2.714 186 N HA -0.178 4.562 4.740 0.000 0.000 0.253 186 N C -1.044 174.129 175.510 -0.561 0.000 1.024 186 N CA 0.847 53.642 53.050 -0.426 0.000 0.726 186 N CB -0.012 38.331 38.487 -0.241 0.000 0.908 186 N HN 0.609 nan 8.380 nan 0.000 0.542 187 R N 0.352 120.366 120.500 -0.810 0.000 2.688 187 R HA 0.146 4.486 4.340 0.000 0.000 0.396 187 R C 0.964 177.223 176.300 -0.070 0.000 1.081 187 R CA -0.322 55.460 56.100 -0.529 0.000 1.093 187 R CB 0.358 30.337 30.300 -0.535 0.000 1.338 187 R HN 0.385 nan 8.270 nan 0.000 0.613 188 Q N 1.253 121.082 119.800 0.049 0.000 2.124 188 Q HA -0.119 4.222 4.340 0.000 0.000 0.202 188 Q C 1.683 177.699 176.000 0.026 0.000 0.977 188 Q CA 1.856 57.756 55.803 0.162 0.000 0.850 188 Q CB 0.212 29.017 28.738 0.112 0.000 0.901 188 Q HN 0.436 nan 8.270 nan 0.000 0.429 189 E N -1.308 118.862 120.200 -0.050 0.000 2.072 189 E HA -0.218 4.132 4.350 0.000 0.000 0.191 189 E C 1.739 178.374 176.600 0.059 0.000 0.985 189 E CA 1.049 57.412 56.400 -0.061 0.000 0.801 189 E CB -0.116 29.556 29.700 -0.045 0.000 0.750 189 E HN 0.674 nan 8.360 nan 0.000 0.452 190 H N -0.331 118.756 119.070 0.028 0.000 2.353 190 H HA -0.134 4.422 4.556 0.000 0.000 0.300 190 H C 2.297 177.713 175.328 0.147 0.000 1.090 190 H CA 0.881 56.990 56.048 0.101 0.000 1.327 190 H CB 0.105 29.866 29.762 -0.001 0.000 1.383 190 H HN 0.159 nan 8.280 nan 0.000 0.508 191 L N 1.787 123.149 121.223 0.232 0.000 2.127 191 L HA -0.170 4.170 4.340 0.000 0.000 0.211 191 L C 1.861 178.789 176.870 0.097 0.000 1.089 191 L CA 1.637 56.547 54.840 0.117 0.000 0.757 191 L CB -0.260 41.768 42.059 -0.052 0.000 0.899 191 L HN 0.037 nan 8.230 nan 0.000 0.434 192 K N -1.592 118.814 120.400 0.011 0.000 2.097 192 K HA -0.188 4.132 4.320 0.000 0.000 0.206 192 K C 2.043 178.671 176.600 0.047 0.000 1.049 192 K CA 2.030 58.284 56.287 -0.055 0.000 0.933 192 K CB -0.382 31.988 32.500 -0.217 0.000 0.717 192 K HN 0.398 nan 8.250 nan 0.000 0.442 193 Y N -1.141 119.277 120.300 0.197 0.000 2.220 193 Y HA -0.231 4.319 4.550 0.000 0.000 0.291 193 Y C 2.344 178.480 175.900 0.394 0.000 1.129 193 Y CA 0.621 58.903 58.100 0.302 0.000 1.161 193 Y CB -0.184 38.460 38.460 0.307 0.000 0.997 193 Y HN 0.210 nan 8.280 nan 0.000 0.522 194 W N 0.902 122.383 121.300 0.301 0.000 2.335 194 W HA -0.256 4.404 4.660 0.000 0.000 0.311 194 W C 1.783 178.366 176.519 0.106 0.000 1.213 194 W CA 1.833 59.290 57.345 0.187 0.000 1.274 194 W CB -0.383 29.124 29.460 0.078 0.000 1.148 194 W HN -0.022 nan 8.180 nan 0.000 0.498 195 L N -0.863 120.650 121.223 0.483 0.000 2.056 195 L HA -0.252 4.088 4.340 0.000 0.000 0.207 195 L C 2.425 179.410 176.870 0.193 0.000 1.078 195 L CA 1.560 56.602 54.840 0.336 0.000 0.749 195 L CB -1.325 40.923 42.059 0.315 0.000 0.901 195 L HN 0.084 nan 8.230 nan 0.000 0.433 196 Y N -0.191 120.128 120.300 0.032 0.000 2.128 196 Y HA -0.326 4.224 4.550 0.000 0.000 0.284 196 Y C 2.286 178.046 175.900 -0.233 0.000 1.154 196 Y CA 1.628 59.652 58.100 -0.126 0.000 1.149 196 Y CB -0.499 37.813 38.460 -0.246 0.000 0.976 196 Y HN 0.072 nan 8.280 nan 0.000 0.505 197 Y N -1.701 118.523 120.300 -0.127 0.000 2.269 197 Y HA -0.124 4.427 4.550 0.000 0.000 0.294 197 Y C 2.330 177.965 175.900 -0.441 0.000 1.120 197 Y CA 0.339 58.248 58.100 -0.320 0.000 1.159 197 Y CB -0.155 38.211 38.460 -0.156 0.000 1.024 197 Y HN 0.056 nan 8.280 nan 0.000 0.532 198 L N -0.470 120.460 121.223 -0.488 0.000 2.109 198 L HA -0.212 4.128 4.340 0.000 0.000 0.207 198 L C 2.226 178.768 176.870 -0.547 0.000 1.086 198 L CA 1.784 56.150 54.840 -0.791 0.000 0.760 198 L CB -1.332 39.730 42.059 -1.661 0.000 0.910 198 L HN 0.397 nan 8.230 nan 0.000 0.437 199 H N -0.109 118.786 119.070 -0.292 0.000 2.352 199 H HA -0.096 4.460 4.556 0.000 0.000 0.299 199 H C -0.312 174.893 175.328 -0.205 0.000 1.097 199 H CA 1.583 57.544 56.048 -0.147 0.000 1.311 199 H CB -1.330 28.422 29.762 -0.016 0.000 1.377 199 H HN 0.258 nan 8.280 nan 0.000 0.504 200 P HA -0.108 nan 4.420 nan 0.000 0.216 200 P C 2.027 179.218 177.300 -0.181 0.000 1.153 200 P CA 0.799 63.806 63.100 -0.154 0.000 0.848 200 P CB 0.099 31.687 31.700 -0.187 0.000 0.787 201 V N -0.387 119.385 119.914 -0.237 0.000 2.295 201 V HA -0.232 3.888 4.120 0.000 0.000 0.246 201 V C 2.405 178.328 176.094 -0.284 0.000 1.049 201 V CA 1.722 63.865 62.300 -0.262 0.000 1.024 201 V CB -1.278 30.331 31.823 -0.357 0.000 0.648 201 V HN 0.067 nan 8.190 nan 0.000 0.447 202 L N -0.643 120.339 121.223 -0.401 0.000 2.083 202 L HA -0.231 4.109 4.340 0.000 0.000 0.209 202 L C 2.633 179.373 176.870 -0.217 0.000 1.083 202 L CA 1.553 56.100 54.840 -0.488 0.000 0.752 202 L CB -0.610 40.794 42.059 -1.091 0.000 0.899 202 L HN 0.386 nan 8.230 nan 0.000 0.433 203 Q N -0.359 119.336 119.800 -0.175 0.000 2.123 203 Q HA -0.131 4.210 4.340 0.000 0.000 0.199 203 Q C 2.326 178.294 176.000 -0.054 0.000 0.966 203 Q CA 1.052 56.718 55.803 -0.229 0.000 0.845 203 Q CB -0.026 28.400 28.738 -0.520 0.000 0.907 203 Q HN 0.422 nan 8.270 nan 0.000 0.439 204 R N 0.551 121.009 120.500 -0.071 0.000 2.189 204 R HA -0.088 4.252 4.340 0.000 0.000 0.223 204 R C 1.643 177.955 176.300 0.020 0.000 1.092 204 R CA 0.840 56.930 56.100 -0.017 0.000 0.989 204 R CB 0.033 30.311 30.300 -0.036 0.000 0.876 204 R HN 0.381 nan 8.270 nan 0.000 0.457 205 Q N 0.572 120.376 119.800 0.006 0.000 2.415 205 Q HA -0.012 4.328 4.340 0.000 0.000 0.206 205 Q C -0.314 175.754 176.000 0.113 0.000 0.946 205 Q CA 0.030 55.854 55.803 0.035 0.000 0.951 205 Q CB 0.383 29.114 28.738 -0.012 0.000 1.026 205 Q HN 0.260 nan 8.270 nan 0.000 0.510 206 Q N 0.427 120.329 119.800 0.170 0.000 2.435 206 Q HA -0.200 4.140 4.340 0.000 0.000 0.312 206 Q C -0.901 175.279 176.000 0.300 0.000 1.333 206 Q CA 0.358 56.316 55.803 0.257 0.000 0.883 206 Q CB -1.816 27.028 28.738 0.177 0.000 1.170 206 Q HN 0.421 nan 8.270 nan 0.000 0.443 207 L N -0.172 121.279 121.223 0.380 0.000 2.375 207 L HA 0.451 4.791 4.340 0.000 0.000 0.268 207 L C 0.497 177.666 176.870 0.498 0.000 1.058 207 L CA -0.834 54.250 54.840 0.408 0.000 0.803 207 L CB 0.793 43.054 42.059 0.336 0.000 1.212 207 L HN -0.017 nan 8.230 nan 0.000 0.451 208 D N 1.456 122.075 120.400 0.365 0.000 2.467 208 D HA 0.273 4.913 4.640 0.000 0.000 0.220 208 D C -1.112 175.412 176.300 0.372 0.000 1.103 208 D CA -0.138 54.000 54.000 0.231 0.000 0.886 208 D CB 0.204 41.108 40.800 0.175 0.000 1.025 208 D HN 0.334 nan 8.370 nan 0.000 0.514 209 Y N 0.653 121.101 120.300 0.246 0.000 2.633 209 Y HA 0.868 5.418 4.550 0.000 0.000 0.339 209 Y C -0.331 175.722 175.900 0.256 0.000 1.045 209 Y CA -1.401 56.865 58.100 0.276 0.000 1.098 209 Y CB 1.401 39.992 38.460 0.217 0.000 1.296 209 Y HN 0.216 nan 8.280 nan 0.000 0.494 210 G N 1.721 110.739 108.800 0.362 0.000 2.719 210 G HA2 0.588 4.548 3.960 0.000 0.000 0.298 210 G HA3 0.588 4.548 3.960 0.000 0.000 0.298 210 G C -2.003 172.943 174.900 0.076 0.000 1.411 210 G CA -0.908 44.271 45.100 0.131 0.000 0.991 210 G HN 0.535 nan 8.290 nan 0.000 0.509 211 I N 1.399 121.936 120.570 -0.055 0.000 2.336 211 I HA 0.392 4.562 4.170 0.000 0.000 0.292 211 I C -1.036 174.883 176.117 -0.331 0.000 0.991 211 I CA -1.220 60.072 61.300 -0.013 0.000 1.227 211 I CB 0.896 39.002 38.000 0.178 0.000 1.366 211 I HN 0.394 nan 8.210 nan 0.000 0.466 212 Y N 4.730 125.048 120.300 0.030 0.000 2.326 212 Y HA 0.404 4.954 4.550 0.000 0.000 0.329 212 Y C -0.008 175.877 175.900 -0.025 0.000 0.973 212 Y CA -0.862 57.254 58.100 0.027 0.000 1.162 212 Y CB 1.974 40.437 38.460 0.005 0.000 1.147 212 Y HN 0.184 nan 8.280 nan 0.000 0.456 213 V N 5.684 125.663 119.914 0.109 0.000 2.348 213 V HA 0.247 4.367 4.120 0.000 0.000 0.270 213 V C -0.075 176.057 176.094 0.064 0.000 1.037 213 V CA -0.590 61.689 62.300 -0.034 0.000 0.872 213 V CB 0.572 32.250 31.823 -0.241 0.000 1.002 213 V HN 0.510 nan 8.190 nan 0.000 0.464 214 I N 4.552 125.188 120.570 0.111 0.000 2.269 214 I HA 0.228 4.398 4.170 0.000 0.000 0.293 214 I C 0.408 176.650 176.117 0.209 0.000 1.106 214 I CA -0.152 61.224 61.300 0.127 0.000 1.248 214 I CB 0.030 38.081 38.000 0.085 0.000 1.444 214 I HN 0.551 nan 8.210 nan 0.000 0.497 215 N N 5.425 124.260 118.700 0.225 0.000 2.411 215 N HA 0.033 4.774 4.740 0.000 0.000 0.259 215 N C -0.033 175.626 175.510 0.249 0.000 1.103 215 N CA -0.114 53.153 53.050 0.362 0.000 0.954 215 N CB 0.762 39.459 38.487 0.349 0.000 1.085 215 N HN 0.496 nan 8.380 nan 0.000 0.485 216 Q N 3.052 123.006 119.800 0.258 0.000 2.286 216 Q HA 0.318 4.658 4.340 0.000 0.000 0.265 216 Q C -0.524 175.583 176.000 0.177 0.000 1.080 216 Q CA -0.671 55.231 55.803 0.166 0.000 0.906 216 Q CB 0.385 29.202 28.738 0.131 0.000 1.227 216 Q HN 0.720 nan 8.270 nan 0.000 0.409 217 A N 3.822 126.730 122.820 0.146 0.000 2.445 217 A HA 0.582 4.902 4.320 0.000 0.000 0.242 217 A C 0.728 178.389 177.584 0.129 0.000 1.075 217 A CA 0.638 52.755 52.037 0.135 0.000 0.777 217 A CB -0.118 18.953 19.000 0.119 0.000 1.013 217 A HN 1.197 nan 8.150 nan 0.000 0.493 218 G N 0.918 109.787 108.800 0.114 0.000 2.660 218 G HA2 -0.074 3.886 3.960 0.000 0.000 0.215 218 G HA3 -0.074 3.886 3.960 0.000 0.000 0.215 218 G C -0.416 174.549 174.900 0.108 0.000 1.345 218 G CA 0.105 45.267 45.100 0.103 0.000 0.877 218 G HN 0.869 nan 8.290 nan 0.000 0.549 219 D N 0.011 120.469 120.400 0.097 0.000 2.740 219 D HA 0.285 4.925 4.640 0.000 0.000 0.301 219 D C 0.622 176.983 176.300 0.102 0.000 1.408 219 D CA 0.253 54.310 54.000 0.095 0.000 0.808 219 D CB 0.826 41.666 40.800 0.066 0.000 1.128 219 D HN 0.394 nan 8.370 nan 0.000 0.465 220 T N 0.843 115.470 114.554 0.122 0.000 2.816 220 T HA 0.283 4.633 4.350 0.000 0.000 0.282 220 T C 0.689 175.502 174.700 0.190 0.000 0.993 220 T CA -0.440 61.732 62.100 0.119 0.000 0.994 220 T CB 1.360 70.289 68.868 0.101 0.000 1.025 220 T HN 0.111 nan 8.240 nan 0.000 0.529 221 I N 2.326 123.011 120.570 0.192 0.000 2.845 221 I HA 0.041 4.211 4.170 0.000 0.000 0.296 221 I C -0.051 176.321 176.117 0.426 0.000 1.216 221 I CA -0.205 61.269 61.300 0.290 0.000 1.438 221 I CB 0.143 38.307 38.000 0.273 0.000 1.342 221 I HN 0.471 nan 8.210 nan 0.000 0.577 222 F N 8.167 128.249 119.950 0.221 0.000 2.506 222 F HA 0.140 4.667 4.527 0.000 0.000 0.351 222 F C 0.525 176.419 175.800 0.156 0.000 1.136 222 F CA 0.190 58.294 58.000 0.173 0.000 1.298 222 F CB 0.277 39.346 39.000 0.116 0.000 1.145 222 F HN 0.509 nan 8.300 nan 0.000 0.593 223 N N 4.996 123.364 118.700 -0.553 0.000 2.727 223 N HA 0.130 4.870 4.740 0.000 0.000 0.252 223 N C 0.865 176.002 175.510 -0.622 0.000 1.283 223 N CA -0.310 52.423 53.050 -0.528 0.000 0.782 223 N CB 0.323 38.345 38.487 -0.776 0.000 1.199 223 N HN 0.855 nan 8.380 nan 0.000 0.520 224 R N 1.905 122.169 120.500 -0.392 0.000 2.115 224 R HA -0.207 4.133 4.340 0.000 0.000 0.239 224 R C 1.586 177.790 176.300 -0.160 0.000 1.133 224 R CA 2.463 58.462 56.100 -0.169 0.000 0.935 224 R CB -0.175 30.190 30.300 0.108 0.000 0.853 224 R HN 0.434 nan 8.270 nan 0.000 0.433 225 A N 0.685 123.399 122.820 -0.177 0.000 1.940 225 A HA -0.215 4.105 4.320 0.000 0.000 0.219 225 A C 2.128 179.677 177.584 -0.059 0.000 1.176 225 A CA 1.803 53.768 52.037 -0.121 0.000 0.631 225 A CB -0.503 18.380 19.000 -0.194 0.000 0.814 225 A HN 0.471 nan 8.150 nan 0.000 0.446 226 K N -0.441 119.849 120.400 -0.184 0.000 2.155 226 K HA 0.044 4.364 4.320 0.000 0.000 0.203 226 K C 1.783 178.303 176.600 -0.133 0.000 1.052 226 K CA 0.864 57.054 56.287 -0.161 0.000 0.948 226 K CB -0.250 32.086 32.500 -0.273 0.000 0.728 226 K HN 0.487 nan 8.250 nan 0.000 0.448 227 L N 0.934 122.055 121.223 -0.170 0.000 2.083 227 L HA -0.179 4.161 4.340 0.000 0.000 0.209 227 L C 2.218 179.080 176.870 -0.013 0.000 1.083 227 L CA 0.903 55.671 54.840 -0.120 0.000 0.752 227 L CB -0.366 41.608 42.059 -0.141 0.000 0.899 227 L HN 0.208 nan 8.230 nan 0.000 0.433 228 L N -0.544 120.716 121.223 0.063 0.000 2.046 228 L HA -0.198 4.142 4.340 0.000 0.000 0.208 228 L C 2.346 179.300 176.870 0.140 0.000 1.077 228 L CA 0.985 55.950 54.840 0.208 0.000 0.747 228 L CB -0.706 41.519 42.059 0.276 0.000 0.896 228 L HN 0.344 nan 8.230 nan 0.000 0.432 229 N N 0.008 118.742 118.700 0.057 0.000 2.120 229 N HA -0.142 4.598 4.740 0.000 0.000 0.188 229 N C 1.900 177.412 175.510 0.003 0.000 1.024 229 N CA 1.116 54.192 53.050 0.044 0.000 0.852 229 N CB -0.411 38.098 38.487 0.037 0.000 1.003 229 N HN 0.071 nan 8.380 nan 0.000 0.424 230 V N 0.702 120.531 119.914 -0.143 0.000 2.343 230 V HA -0.173 3.948 4.120 0.000 0.000 0.247 230 V C 2.390 178.365 176.094 -0.198 0.000 1.051 230 V CA 2.008 64.073 62.300 -0.392 0.000 1.036 230 V CB -1.225 30.252 31.823 -0.576 0.000 0.654 230 V HN 0.354 nan 8.190 nan 0.000 0.451 231 G N -0.747 108.011 108.800 -0.070 0.000 2.446 231 G HA2 -0.345 3.615 3.960 0.000 0.000 0.217 231 G HA3 -0.345 3.615 3.960 0.000 0.000 0.217 231 G C 1.547 176.393 174.900 -0.089 0.000 1.168 231 G CA 1.139 46.211 45.100 -0.047 0.000 0.771 231 G HN 0.488 nan 8.290 nan 0.000 0.551 232 F N 1.339 121.145 119.950 -0.240 0.000 2.065 232 F HA -0.156 4.371 4.527 0.000 0.000 0.298 232 F C 2.986 178.608 175.800 -0.297 0.000 1.112 232 F CA 2.332 60.025 58.000 -0.512 0.000 1.212 232 F CB -0.272 38.137 39.000 -0.985 0.000 0.975 232 F HN 0.132 nan 8.300 nan 0.000 0.476 233 Q N 0.069 119.823 119.800 -0.077 0.000 2.030 233 Q HA -0.202 4.138 4.340 0.000 0.000 0.204 233 Q C 2.151 178.098 176.000 -0.089 0.000 0.986 233 Q CA 1.811 57.581 55.803 -0.055 0.000 0.843 233 Q CB -0.481 28.360 28.738 0.172 0.000 0.904 233 Q HN 0.495 nan 8.270 nan 0.000 0.420 234 E N 0.371 120.524 120.200 -0.078 0.000 2.150 234 E HA -0.105 4.245 4.350 0.000 0.000 0.193 234 E C 1.835 178.337 176.600 -0.164 0.000 0.985 234 E CA 0.960 57.319 56.400 -0.067 0.000 0.814 234 E CB -0.174 29.494 29.700 -0.054 0.000 0.752 234 E HN 0.319 nan 8.360 nan 0.000 0.466 235 A N 1.045 123.658 122.820 -0.345 0.000 1.930 235 A HA -0.080 4.240 4.320 0.000 0.000 0.217 235 A C 2.309 179.907 177.584 0.023 0.000 1.175 235 A CA 0.742 52.495 52.037 -0.473 0.000 0.627 235 A CB -0.622 17.931 19.000 -0.745 0.000 0.815 235 A HN 0.185 nan 8.150 nan 0.000 0.443 236 L N -0.784 120.414 121.223 -0.041 0.000 2.353 236 L HA -0.157 4.183 4.340 0.000 0.000 0.220 236 L C 2.225 179.100 176.870 0.008 0.000 1.133 236 L CA 1.164 56.001 54.840 -0.004 0.000 0.798 236 L CB -0.240 41.702 42.059 -0.196 0.000 0.922 236 L HN 0.366 nan 8.230 nan 0.000 0.445 237 K N -0.696 119.712 120.400 0.013 0.000 2.366 237 K HA -0.080 4.240 4.320 0.000 0.000 0.198 237 K C 1.197 177.838 176.600 0.068 0.000 1.044 237 K CA 0.601 56.907 56.287 0.033 0.000 0.973 237 K CB 0.118 32.641 32.500 0.038 0.000 0.767 237 K HN 0.210 nan 8.250 nan 0.000 0.475 238 D N -0.858 119.617 120.400 0.125 0.000 2.201 238 D HA -0.011 4.629 4.640 0.000 0.000 0.209 238 D C -0.234 176.161 176.300 0.159 0.000 0.961 238 D CA 1.035 55.139 54.000 0.175 0.000 0.861 238 D CB 0.334 41.337 40.800 0.338 0.000 0.997 238 D HN -0.010 nan 8.370 nan 0.000 0.486 239 Y N -0.073 120.151 120.300 -0.127 0.000 2.656 239 Y HA 0.206 4.756 4.550 0.000 0.000 0.334 239 Y C -1.392 174.290 175.900 -0.364 0.000 1.179 239 Y CA -1.200 56.685 58.100 -0.359 0.000 1.050 239 Y CB 1.362 39.388 38.460 -0.724 0.000 1.308 239 Y HN -0.357 nan 8.280 nan 0.000 0.456 240 D N 3.092 123.003 120.400 -0.816 0.000 2.767 240 D HA 0.105 4.745 4.640 0.000 0.000 0.231 240 D C -0.905 175.082 176.300 -0.521 0.000 1.105 240 D CA 0.667 54.328 54.000 -0.564 0.000 1.024 240 D CB -1.108 39.394 40.800 -0.496 0.000 1.123 240 D HN 0.305 nan 8.370 nan 0.000 0.470 241 Y N 0.027 120.194 120.300 -0.222 0.000 2.497 241 Y HA 0.061 4.611 4.550 0.000 0.000 0.334 241 Y C 2.137 177.917 175.900 -0.201 0.000 1.199 241 Y CA -0.024 57.942 58.100 -0.222 0.000 1.425 241 Y CB 0.792 39.020 38.460 -0.386 0.000 1.291 241 Y HN 0.045 nan 8.280 nan 0.000 0.562 242 T N -2.223 112.330 114.554 -0.001 0.000 3.084 242 T HA 0.233 4.583 4.350 0.000 0.000 0.270 242 T C -0.280 174.481 174.700 0.102 0.000 1.008 242 T CA -0.324 61.832 62.100 0.093 0.000 0.900 242 T CB -0.342 68.570 68.868 0.073 0.000 1.084 242 T HN 0.569 nan 8.240 nan 0.000 0.538 243 c N 1.134 119.627 118.600 -0.178 0.000 2.782 243 c HA 0.806 5.376 4.570 0.000 0.000 0.328 243 c C -2.125 171.626 174.090 -0.564 0.000 1.145 243 c CA -1.227 55.043 56.329 -0.097 0.000 1.358 243 c CB 0.174 42.702 42.510 0.029 0.000 1.841 243 c HN 0.479 nan 8.230 nan 0.000 0.477 244 F N 4.613 124.538 119.950 -0.041 0.000 2.507 244 F HA 0.583 5.110 4.527 0.000 0.000 0.328 244 F C 0.066 175.604 175.800 -0.437 0.000 1.136 244 F CA -0.771 57.031 58.000 -0.329 0.000 0.930 244 F CB 1.927 40.642 39.000 -0.475 0.000 1.166 244 F HN 0.318 nan 8.300 nan 0.000 0.436 245 V N 4.275 124.002 119.914 -0.312 0.000 2.370 245 V HA 0.342 4.462 4.120 0.000 0.000 0.279 245 V C -0.630 175.278 176.094 -0.309 0.000 1.029 245 V CA -0.748 61.440 62.300 -0.187 0.000 0.870 245 V CB 1.099 32.913 31.823 -0.015 0.000 0.984 245 V HN 0.488 nan 8.190 nan 0.000 0.451 246 F N 3.488 123.526 119.950 0.146 0.000 2.361 246 F HA 0.571 5.098 4.527 0.000 0.000 0.364 246 F C 0.539 176.390 175.800 0.086 0.000 1.117 246 F CA -0.102 57.985 58.000 0.145 0.000 1.071 246 F CB 1.754 40.882 39.000 0.214 0.000 1.188 246 F HN 0.435 nan 8.300 nan 0.000 0.464 247 S N 2.731 118.574 115.700 0.238 0.000 2.557 247 S HA 0.395 4.865 4.470 0.000 0.000 0.291 247 S C -0.854 173.846 174.600 0.166 0.000 1.116 247 S CA -0.995 57.340 58.200 0.224 0.000 0.992 247 S CB 0.793 64.226 63.200 0.388 0.000 1.028 247 S HN 0.463 nan 8.310 nan 0.000 0.484 248 D N 2.550 123.058 120.400 0.180 0.000 2.400 248 D HA 0.025 4.665 4.640 0.000 0.000 0.238 248 D C 1.281 177.654 176.300 0.121 0.000 1.157 248 D CA -0.090 54.002 54.000 0.155 0.000 0.889 248 D CB 1.244 42.155 40.800 0.186 0.000 1.199 248 D HN 0.322 nan 8.370 nan 0.000 0.436 249 V N 1.226 121.178 119.914 0.063 0.000 3.141 249 V HA -0.158 3.962 4.120 0.000 0.000 0.265 249 V C 0.615 176.800 176.094 0.152 0.000 1.126 249 V CA 1.435 63.740 62.300 0.008 0.000 1.141 249 V CB -0.346 31.532 31.823 0.092 0.000 0.743 249 V HN 0.501 nan 8.190 nan 0.000 0.492 250 D N -0.928 119.519 120.400 0.078 0.000 2.501 250 D HA 0.165 4.805 4.640 0.000 0.000 0.226 250 D C 0.057 176.286 176.300 -0.118 0.000 1.198 250 D CA -0.088 53.815 54.000 -0.162 0.000 0.830 250 D CB -0.262 40.268 40.800 -0.451 0.000 1.014 250 D HN 0.390 nan 8.370 nan 0.000 0.496 251 L N 1.043 122.360 121.223 0.156 0.000 2.305 251 L HA 0.440 4.780 4.340 0.000 0.000 0.284 251 L C -0.745 176.235 176.870 0.183 0.000 1.013 251 L CA -0.900 54.041 54.840 0.168 0.000 0.819 251 L CB 1.801 43.992 42.059 0.220 0.000 1.227 251 L HN -0.066 nan 8.230 nan 0.000 0.417 252 I N 5.318 125.950 120.570 0.105 0.000 2.389 252 I HA 0.386 4.556 4.170 0.000 0.000 0.288 252 I C -2.202 173.904 176.117 -0.019 0.000 0.999 252 I CA -2.534 58.773 61.300 0.012 0.000 1.129 252 I CB 1.699 39.724 38.000 0.041 0.000 1.288 252 I HN 0.284 nan 8.210 nan 0.000 0.444 253 P HA 0.293 nan 4.420 nan 0.000 0.275 253 P C 0.086 177.326 177.300 -0.099 0.000 1.227 253 P CA -0.368 62.725 63.100 -0.012 0.000 0.781 253 P CB 1.386 33.117 31.700 0.051 0.000 0.906 254 M N 0.822 120.379 119.600 -0.072 0.000 2.441 254 M HA 0.096 4.576 4.480 0.000 0.000 0.244 254 M C 0.625 176.862 176.300 -0.105 0.000 1.122 254 M CA 0.506 55.739 55.300 -0.112 0.000 1.041 254 M CB 0.048 32.599 32.600 -0.082 0.000 1.438 254 M HN 0.331 nan 8.290 nan 0.000 0.484 255 N N 1.152 119.806 118.700 -0.076 0.000 2.461 255 N HA 0.059 4.799 4.740 0.000 0.000 0.284 255 N C -0.716 174.767 175.510 -0.044 0.000 1.049 255 N CA -0.084 52.910 53.050 -0.092 0.000 0.889 255 N CB 1.266 39.699 38.487 -0.090 0.000 1.365 255 N HN 0.069 nan 8.380 nan 0.000 0.499 256 D N 1.538 121.908 120.400 -0.050 0.000 2.390 256 D HA -0.100 4.540 4.640 0.000 0.000 0.235 256 D C 0.516 176.916 176.300 0.168 0.000 1.040 256 D CA 0.901 54.910 54.000 0.014 0.000 0.923 256 D CB -0.435 40.356 40.800 -0.016 0.000 0.886 256 D HN 0.641 nan 8.370 nan 0.000 0.532 257 H N -1.070 118.005 119.070 0.008 0.000 2.553 257 H HA 0.081 4.638 4.556 0.000 0.000 0.265 257 H C 0.243 175.610 175.328 0.064 0.000 0.964 257 H CA -0.378 55.690 56.048 0.033 0.000 1.156 257 H CB 0.343 30.121 29.762 0.027 0.000 1.411 257 H HN -0.013 nan 8.280 nan 0.000 0.558 258 N N 1.912 120.725 118.700 0.189 0.000 2.482 258 N HA 0.088 4.828 4.740 0.000 0.000 0.242 258 N C -0.692 174.967 175.510 0.248 0.000 1.100 258 N CA -0.172 52.981 53.050 0.172 0.000 0.946 258 N CB 0.279 38.859 38.487 0.155 0.000 1.227 258 N HN 0.182 nan 8.380 nan 0.000 0.508 259 A N 3.781 126.747 122.820 0.242 0.000 2.491 259 A HA 0.071 4.391 4.320 0.000 0.000 0.261 259 A C -0.423 177.342 177.584 0.300 0.000 1.101 259 A CA 0.043 52.235 52.037 0.258 0.000 0.772 259 A CB -0.258 18.904 19.000 0.271 0.000 1.043 259 A HN 0.654 nan 8.150 nan 0.000 0.501 260 Y N 2.881 123.184 120.300 0.005 0.000 2.903 260 Y HA 0.339 4.889 4.550 0.000 0.000 0.387 260 Y C 0.821 176.709 175.900 -0.020 0.000 1.189 260 Y CA -0.176 57.925 58.100 0.001 0.000 1.856 260 Y CB -0.392 38.033 38.460 -0.059 0.000 1.917 260 Y HN 0.863 nan 8.280 nan 0.000 0.448 261 R N -2.097 118.448 120.500 0.076 0.000 2.870 261 R HA 0.714 5.054 4.340 0.000 0.000 0.262 261 R C -1.424 174.907 176.300 0.052 0.000 1.112 261 R CA -0.810 55.266 56.100 -0.040 0.000 0.976 261 R CB -0.066 30.001 30.300 -0.387 0.000 1.261 261 R HN 0.037 nan 8.270 nan 0.000 0.453 262 c N 0.339 118.948 118.600 0.016 0.000 2.382 262 c HA 0.744 5.314 4.570 0.000 0.000 0.363 262 c C -0.394 173.639 174.090 -0.096 0.000 1.213 262 c CA -0.167 56.246 56.329 0.139 0.000 2.363 262 c CB -0.360 42.260 42.510 0.184 0.000 2.397 262 c HN 0.534 nan 8.230 nan 0.000 0.573 263 F N -0.001 120.023 119.950 0.123 0.000 2.661 263 F HA 0.377 4.904 4.527 0.000 0.000 0.347 263 F C 1.599 177.465 175.800 0.110 0.000 1.086 263 F CA -0.583 57.484 58.000 0.111 0.000 1.016 263 F CB 0.737 39.793 39.000 0.094 0.000 1.368 263 F HN 0.580 nan 8.300 nan 0.000 0.505 264 S N -0.923 114.942 115.700 0.276 0.000 2.469 264 S HA -0.014 4.456 4.470 0.000 0.000 0.238 264 S C 0.310 175.010 174.600 0.166 0.000 0.998 264 S CA 0.768 59.075 58.200 0.178 0.000 0.957 264 S CB -0.287 62.997 63.200 0.141 0.000 0.764 264 S HN 0.530 nan 8.310 nan 0.000 0.514 265 Q N 0.811 120.731 119.800 0.201 0.000 2.451 265 Q HA 0.547 4.887 4.340 0.000 0.000 0.281 265 Q C -3.115 172.996 176.000 0.184 0.000 1.099 265 Q CA -2.510 53.377 55.803 0.141 0.000 0.806 265 Q CB 1.472 30.264 28.738 0.090 0.000 1.419 265 Q HN 0.058 nan 8.270 nan 0.000 0.427 266 P HA 0.039 nan 4.420 nan 0.000 0.265 266 P C -0.577 176.882 177.300 0.266 0.000 1.187 266 P CA 0.138 63.371 63.100 0.221 0.000 0.766 266 P CB 0.487 32.234 31.700 0.077 0.000 0.820 267 R N 2.173 122.889 120.500 0.360 0.000 2.387 267 R HA 0.288 4.628 4.340 0.000 0.000 0.314 267 R C -0.780 175.714 176.300 0.322 0.000 0.958 267 R CA -0.436 55.813 56.100 0.248 0.000 0.846 267 R CB 0.247 30.647 30.300 0.167 0.000 1.147 267 R HN 0.544 nan 8.270 nan 0.000 0.447 268 H N 5.813 124.984 119.070 0.168 0.000 2.594 268 H HA 0.246 4.802 4.556 0.000 0.000 0.304 268 H C 0.366 175.654 175.328 -0.066 0.000 1.068 268 H CA -0.326 55.742 56.048 0.033 0.000 1.308 268 H CB 0.945 30.801 29.762 0.157 0.000 1.409 268 H HN 0.671 nan 8.280 nan 0.000 0.460 269 I N 2.896 123.286 120.570 -0.300 0.000 2.556 269 I HA -0.126 4.044 4.170 0.000 0.000 0.251 269 I C 1.293 177.212 176.117 -0.330 0.000 1.105 269 I CA 0.374 61.487 61.300 -0.312 0.000 1.436 269 I CB 0.047 37.822 38.000 -0.374 0.000 1.139 269 I HN 0.487 nan 8.210 nan 0.000 0.438 270 S N 2.026 117.505 115.700 -0.368 0.000 4.183 270 S HA 0.132 4.602 4.470 0.000 0.000 0.195 270 S C 1.163 175.610 174.600 -0.255 0.000 1.421 270 S CA -0.380 57.709 58.200 -0.184 0.000 0.920 270 S CB -0.444 62.751 63.200 -0.008 0.000 1.525 270 S HN 0.299 nan 8.310 nan 0.000 0.447 271 V N -1.437 118.316 119.914 -0.268 0.000 2.591 271 V HA 0.420 4.540 4.120 0.000 0.000 0.249 271 V C 1.049 177.172 176.094 0.048 0.000 1.053 271 V CA 0.786 63.007 62.300 -0.132 0.000 1.068 271 V CB -0.922 30.841 31.823 -0.100 0.000 0.689 271 V HN 0.830 nan 8.190 nan 0.000 0.462 272 A N 0.907 123.758 122.820 0.053 0.000 2.842 272 A HA 0.767 5.087 4.320 0.000 0.000 0.339 272 A C -0.202 177.421 177.584 0.064 0.000 1.177 272 A CA -0.476 51.623 52.037 0.103 0.000 0.797 272 A CB -0.030 19.056 19.000 0.142 0.000 1.094 272 A HN 0.443 nan 8.150 nan 0.000 0.474 273 M N 1.610 121.218 119.600 0.013 0.000 2.216 273 M HA 0.168 4.648 4.480 0.000 0.000 0.356 273 M C 1.038 177.073 176.300 -0.443 0.000 1.205 273 M CA -0.537 54.672 55.300 -0.152 0.000 1.122 273 M CB 1.093 33.581 32.600 -0.186 0.000 1.571 273 M HN 0.746 nan 8.290 nan 0.000 0.464 274 D N 2.833 122.839 120.400 -0.656 0.000 2.123 274 D HA -0.264 4.376 4.640 0.000 0.000 0.196 274 D C 1.438 177.337 176.300 -0.670 0.000 0.992 274 D CA 1.776 55.069 54.000 -1.177 0.000 0.833 274 D CB -0.484 39.873 40.800 -0.738 0.000 0.954 274 D HN 0.724 nan 8.370 nan 0.000 0.455 275 K N 0.113 120.201 120.400 -0.520 0.000 2.360 275 K HA -0.123 4.197 4.320 0.000 0.000 0.201 275 K C 1.019 177.368 176.600 -0.420 0.000 1.046 275 K CA 0.845 56.818 56.287 -0.523 0.000 0.940 275 K CB -0.545 31.488 32.500 -0.780 0.000 0.748 275 K HN 0.289 nan 8.250 nan 0.000 0.465 276 F N 0.863 120.649 119.950 -0.273 0.000 2.684 276 F HA 0.288 4.815 4.527 0.000 0.000 0.298 276 F C 0.757 176.456 175.800 -0.169 0.000 1.120 276 F CA -0.330 57.545 58.000 -0.207 0.000 1.332 276 F CB 1.174 40.044 39.000 -0.215 0.000 0.986 276 F HN 0.266 nan 8.300 nan 0.000 0.524 277 G N 0.373 109.127 108.800 -0.077 0.000 2.272 277 G HA2 -0.355 3.605 3.960 0.000 0.000 0.280 277 G HA3 -0.355 3.605 3.960 0.000 0.000 0.280 277 G C 0.213 175.197 174.900 0.139 0.000 1.067 277 G CA -0.111 44.995 45.100 0.010 0.000 0.902 277 G HN 0.477 nan 8.290 nan 0.000 0.500 278 F N -1.816 118.162 119.950 0.046 0.000 3.090 278 F HA -0.162 4.365 4.527 0.000 0.000 0.282 278 F C 0.990 176.816 175.800 0.043 0.000 0.923 278 F CA 1.570 59.591 58.000 0.035 0.000 0.977 278 F CB -1.816 37.190 39.000 0.010 0.000 0.954 278 F HN 0.871 nan 8.300 nan 0.000 0.695 279 S N -0.792 114.998 115.700 0.151 0.000 2.625 279 S HA 0.758 5.228 4.470 0.000 0.000 0.271 279 S C -0.630 174.014 174.600 0.072 0.000 1.161 279 S CA -1.015 57.250 58.200 0.109 0.000 0.820 279 S CB 1.083 64.335 63.200 0.086 0.000 1.137 279 S HN 0.229 nan 8.310 nan 0.000 0.470 280 L N 3.343 124.586 121.223 0.033 0.000 2.416 280 L HA 0.324 4.664 4.340 0.000 0.000 0.272 280 L C -1.042 175.702 176.870 -0.210 0.000 1.161 280 L CA -1.415 53.403 54.840 -0.038 0.000 0.845 280 L CB 0.802 42.870 42.059 0.016 0.000 1.119 280 L HN 0.644 nan 8.230 nan 0.000 0.464 281 P HA -0.117 nan 4.420 nan 0.000 0.221 281 P C -0.841 176.389 177.300 -0.117 0.000 1.150 281 P CA 1.267 64.025 63.100 -0.570 0.000 0.800 281 P CB 0.101 31.047 31.700 -1.258 0.000 0.787 282 Y N -6.967 113.188 120.300 -0.243 0.000 2.573 282 Y HA 0.336 4.886 4.550 0.000 0.000 0.328 282 Y C 0.769 176.621 175.900 -0.080 0.000 1.170 282 Y CA -1.116 56.900 58.100 -0.141 0.000 1.078 282 Y CB 0.105 38.474 38.460 -0.152 0.000 1.341 282 Y HN -0.365 nan 8.280 nan 0.000 0.459 283 V N 1.761 121.689 119.914 0.024 0.000 2.453 283 V HA -0.278 3.843 4.120 0.000 0.000 0.252 283 V C 1.273 177.283 176.094 -0.139 0.000 1.068 283 V CA 2.768 65.049 62.300 -0.032 0.000 1.070 283 V CB -0.274 31.550 31.823 0.002 0.000 0.664 283 V HN 0.957 nan 8.190 nan 0.000 0.461 284 Q N -1.560 118.101 119.800 -0.232 0.000 2.280 284 Q HA 0.080 4.421 4.340 0.000 0.000 0.201 284 Q C 0.020 175.571 176.000 -0.747 0.000 0.890 284 Q CA -0.379 54.996 55.803 -0.713 0.000 0.947 284 Q CB 0.273 28.391 28.738 -1.033 0.000 1.081 284 Q HN 0.755 nan 8.270 nan 0.000 0.502 285 Y N 0.153 119.905 120.300 -0.912 0.000 2.632 285 Y HA -0.077 4.473 4.550 0.000 0.000 0.329 285 Y C -0.054 175.450 175.900 -0.661 0.000 1.174 285 Y CA 0.045 57.517 58.100 -1.046 0.000 1.469 285 Y CB 0.229 37.925 38.460 -1.274 0.000 1.242 285 Y HN 0.057 nan 8.280 nan 0.000 0.540 286 F N 5.162 124.350 119.950 -1.269 0.000 2.775 286 F HA 0.483 5.010 4.527 0.000 0.000 0.313 286 F C 0.689 175.892 175.800 -0.995 0.000 1.121 286 F CA -0.425 56.879 58.000 -1.161 0.000 1.206 286 F CB -0.093 38.608 39.000 -0.498 0.000 1.052 286 F HN 0.610 nan 8.300 nan 0.000 0.524 287 G N -0.356 107.545 108.800 -1.498 0.000 2.543 287 G HA2 0.453 4.413 3.960 0.000 0.000 0.290 287 G HA3 0.453 4.413 3.960 0.000 0.000 0.290 287 G C 0.802 175.532 174.900 -0.284 0.000 1.310 287 G CA 0.138 44.796 45.100 -0.735 0.000 1.025 287 G HN 0.819 nan 8.290 nan 0.000 0.502 288 G N -1.887 106.909 108.800 -0.006 0.000 4.163 288 G HA2 -0.168 3.792 3.960 0.000 0.000 0.300 288 G HA3 -0.168 3.792 3.960 0.000 0.000 0.300 288 G C 0.005 174.939 174.900 0.056 0.000 1.488 288 G CA 0.654 45.828 45.100 0.123 0.000 1.052 288 G HN 1.696 nan 8.290 nan 0.000 0.687 289 V N 1.556 121.468 119.914 -0.002 0.000 2.638 289 V HA 0.782 4.902 4.120 0.000 0.000 0.306 289 V C 0.127 176.130 176.094 -0.152 0.000 1.052 289 V CA 0.320 62.592 62.300 -0.047 0.000 0.885 289 V CB 1.592 33.376 31.823 -0.064 0.000 0.999 289 V HN 1.813 nan 8.190 nan 0.000 0.424 290 S N 2.710 118.338 115.700 -0.119 0.000 2.596 290 S HA 0.971 5.441 4.470 0.000 0.000 0.270 290 S C -0.890 173.771 174.600 0.103 0.000 1.155 290 S CA -0.313 57.810 58.200 -0.128 0.000 0.827 290 S CB 2.245 65.092 63.200 -0.589 0.000 1.130 290 S HN 1.726 nan 8.310 nan 0.000 0.467 291 A N 0.678 123.625 122.820 0.211 0.000 2.422 291 A HA 0.839 5.159 4.320 0.000 0.000 0.302 291 A C -1.753 176.090 177.584 0.431 0.000 1.041 291 A CA -0.589 51.615 52.037 0.278 0.000 0.708 291 A CB 1.137 20.249 19.000 0.187 0.000 1.257 291 A HN 0.771 nan 8.150 nan 0.000 0.414 292 L N 1.637 123.157 121.223 0.495 0.000 2.410 292 L HA 0.542 4.882 4.340 0.000 0.000 0.270 292 L C 0.785 177.939 176.870 0.473 0.000 0.983 292 L CA -0.027 55.123 54.840 0.517 0.000 0.822 292 L CB 2.127 44.590 42.059 0.673 0.000 1.285 292 L HN 0.874 nan 8.230 nan 0.000 0.409 293 S N 1.657 117.586 115.700 0.381 0.000 2.589 293 S HA 0.167 4.637 4.470 0.000 0.000 0.265 293 S C 1.158 176.031 174.600 0.455 0.000 1.342 293 S CA -0.220 58.195 58.200 0.359 0.000 1.005 293 S CB 0.736 64.090 63.200 0.257 0.000 0.909 293 S HN 0.707 nan 8.310 nan 0.000 0.555 294 K N 0.156 120.861 120.400 0.507 0.000 2.063 294 K HA -0.183 4.137 4.320 0.000 0.000 0.208 294 K C 2.141 178.967 176.600 0.375 0.000 1.048 294 K CA 1.496 58.125 56.287 0.571 0.000 0.928 294 K CB -0.214 32.606 32.500 0.534 0.000 0.713 294 K HN 0.582 nan 8.250 nan 0.000 0.442 295 Q N 0.655 120.616 119.800 0.269 0.000 2.084 295 Q HA -0.177 4.163 4.340 0.000 0.000 0.202 295 Q C 2.074 178.166 176.000 0.152 0.000 0.978 295 Q CA 1.578 57.491 55.803 0.183 0.000 0.844 295 Q CB -0.104 28.716 28.738 0.137 0.000 0.898 295 Q HN 0.491 nan 8.270 nan 0.000 0.426 296 Q N -0.767 119.143 119.800 0.185 0.000 2.084 296 Q HA -0.141 4.199 4.340 0.000 0.000 0.202 296 Q C 1.841 177.906 176.000 0.108 0.000 0.978 296 Q CA 1.279 57.169 55.803 0.145 0.000 0.844 296 Q CB -0.225 28.630 28.738 0.196 0.000 0.898 296 Q HN 0.266 nan 8.270 nan 0.000 0.426 297 F N 0.899 120.839 119.950 -0.018 0.000 2.102 297 F HA -0.177 4.350 4.527 0.000 0.000 0.298 297 F C 1.733 177.348 175.800 -0.309 0.000 1.105 297 F CA 1.219 59.073 58.000 -0.243 0.000 1.239 297 F CB -0.016 38.682 39.000 -0.502 0.000 0.991 297 F HN -0.028 nan 8.300 nan 0.000 0.474 298 L N -0.805 120.397 121.223 -0.033 0.000 2.046 298 L HA -0.227 4.113 4.340 0.000 0.000 0.208 298 L C 2.320 179.127 176.870 -0.105 0.000 1.077 298 L CA 1.733 56.535 54.840 -0.063 0.000 0.747 298 L CB -1.241 40.873 42.059 0.092 0.000 0.896 298 L HN 0.092 nan 8.230 nan 0.000 0.432 299 T N 0.778 115.298 114.554 -0.057 0.000 2.803 299 T HA -0.150 4.200 4.350 0.000 0.000 0.269 299 T C 1.552 176.193 174.700 -0.099 0.000 1.052 299 T CA 1.522 63.590 62.100 -0.053 0.000 1.136 299 T CB -0.256 68.601 68.868 -0.017 0.000 0.864 299 T HN 0.481 nan 8.240 nan 0.000 0.467 300 I N -1.128 119.338 120.570 -0.173 0.000 3.861 300 I HA 0.404 4.574 4.170 0.000 0.000 0.329 300 I C 0.501 176.473 176.117 -0.243 0.000 1.321 300 I CA -0.241 60.949 61.300 -0.182 0.000 1.126 300 I CB -0.422 37.468 38.000 -0.184 0.000 1.018 300 I HN 0.017 nan 8.210 nan 0.000 0.407 301 N N 2.272 120.803 118.700 -0.282 0.000 2.754 301 N HA -0.147 4.593 4.740 0.000 0.000 0.248 301 N C 0.559 175.792 175.510 -0.461 0.000 1.093 301 N CA 1.009 53.891 53.050 -0.280 0.000 0.699 301 N CB -1.241 37.156 38.487 -0.149 0.000 1.016 301 N HN 1.031 nan 8.380 nan 0.000 0.552 302 G N -1.565 106.665 108.800 -0.950 0.000 2.601 302 G HA2 -0.263 3.697 3.960 0.000 0.000 0.261 302 G HA3 -0.263 3.697 3.960 0.000 0.000 0.261 302 G C -0.176 174.303 174.900 -0.701 0.000 1.289 302 G CA 0.101 44.245 45.100 -1.594 0.000 0.920 302 G HN 0.409 nan 8.290 nan 0.000 0.571 303 F N 2.331 121.950 119.950 -0.552 0.000 2.408 303 F HA 0.603 5.130 4.527 0.000 0.000 0.325 303 F C -1.165 174.507 175.800 -0.214 0.000 1.082 303 F CA -2.370 55.425 58.000 -0.342 0.000 1.032 303 F CB 0.737 39.558 39.000 -0.298 0.000 1.259 303 F HN 0.347 nan 8.300 nan 0.000 0.503 304 P HA 0.109 nan 4.420 nan 0.000 0.275 304 P C -0.353 176.977 177.300 0.050 0.000 1.228 304 P CA -0.094 63.051 63.100 0.075 0.000 0.786 304 P CB 1.113 32.934 31.700 0.202 0.000 0.927 305 N N 1.590 120.307 118.700 0.028 0.000 2.254 305 N HA -0.025 4.715 4.740 0.000 0.000 0.190 305 N C 0.442 175.849 175.510 -0.171 0.000 1.107 305 N CA 0.425 53.435 53.050 -0.066 0.000 0.869 305 N CB -0.159 38.325 38.487 -0.004 0.000 0.983 305 N HN 0.526 nan 8.380 nan 0.000 0.487 306 N N -0.384 118.285 118.700 -0.051 0.000 2.320 306 N HA 0.001 4.741 4.740 0.000 0.000 0.237 306 N C -0.991 174.395 175.510 -0.206 0.000 1.129 306 N CA -0.289 52.727 53.050 -0.057 0.000 0.854 306 N CB -0.705 37.833 38.487 0.084 0.000 1.083 306 N HN 0.038 nan 8.380 nan 0.000 0.504 307 Y N 0.633 120.730 120.300 -0.338 0.000 2.700 307 Y HA 0.345 4.895 4.550 0.000 0.000 0.333 307 Y C -0.578 175.140 175.900 -0.305 0.000 1.036 307 Y CA -1.068 56.909 58.100 -0.205 0.000 1.287 307 Y CB 0.060 38.405 38.460 -0.192 0.000 1.132 307 Y HN 0.065 nan 8.280 nan 0.000 0.510 308 W N 2.449 123.790 121.300 0.069 0.000 2.390 308 W HA 0.587 5.247 4.660 0.000 0.000 0.312 308 W C 0.572 177.163 176.519 0.120 0.000 1.123 308 W CA -0.219 57.174 57.345 0.080 0.000 1.202 308 W CB 1.220 30.709 29.460 0.047 0.000 1.251 308 W HN 0.821 nan 8.180 nan 0.000 0.511 309 G N 1.966 110.979 108.800 0.356 0.000 2.781 309 G HA2 -0.277 3.683 3.960 0.000 0.000 0.683 309 G HA3 -0.277 3.683 3.960 0.000 0.000 0.683 309 G C -0.961 174.132 174.900 0.322 0.000 1.390 309 G CA -1.111 44.194 45.100 0.342 0.000 0.850 309 G HN 0.772 nan 8.290 nan 0.000 0.557 310 W N 1.126 122.523 121.300 0.163 0.000 2.231 310 W HA 0.461 5.121 4.660 0.000 0.000 0.341 310 W C 0.927 177.501 176.519 0.092 0.000 1.298 310 W CA 2.379 59.801 57.345 0.129 0.000 1.266 310 W CB 0.351 29.875 29.460 0.108 0.000 1.172 310 W HN 2.368 nan 8.180 nan 0.000 0.568 311 G N 3.117 111.387 108.800 -0.884 0.000 2.697 311 G HA2 0.383 4.343 3.960 0.000 0.000 0.686 311 G HA3 0.383 4.343 3.960 0.000 0.000 0.686 311 G C 0.531 175.173 174.900 -0.429 0.000 1.179 311 G CA -0.010 44.535 45.100 -0.924 0.000 0.765 311 G HN 2.030 nan 8.290 nan 0.000 0.649 312 G N 0.632 109.168 108.800 -0.439 0.000 2.343 312 G HA2 -0.267 3.693 3.960 0.000 0.000 0.264 312 G HA3 -0.267 3.693 3.960 0.000 0.000 0.264 312 G C 1.421 176.034 174.900 -0.479 0.000 0.989 312 G CA 1.744 46.677 45.100 -0.278 0.000 0.627 312 G HN 2.241 nan 8.290 nan 0.000 0.549 313 E N 1.806 121.608 120.200 -0.664 0.000 2.204 313 E HA -0.132 4.218 4.350 0.000 0.000 0.194 313 E C 1.756 177.950 176.600 -0.676 0.000 0.989 313 E CA 1.865 57.642 56.400 -1.038 0.000 0.824 313 E CB -0.555 28.704 29.700 -0.734 0.000 0.756 313 E HN 0.589 nan 8.360 nan 0.000 0.477 314 D N 1.240 121.357 120.400 -0.472 0.000 2.183 314 D HA -0.161 4.479 4.640 0.000 0.000 0.203 314 D C 1.222 177.396 176.300 -0.210 0.000 0.969 314 D CA 0.803 54.590 54.000 -0.355 0.000 0.842 314 D CB -0.459 40.145 40.800 -0.326 0.000 0.957 314 D HN 0.113 nan 8.370 nan 0.000 0.484 315 D N 0.870 121.162 120.400 -0.181 0.000 2.183 315 D HA -0.144 4.496 4.640 0.000 0.000 0.203 315 D C 1.682 177.946 176.300 -0.061 0.000 0.969 315 D CA 0.732 54.700 54.000 -0.053 0.000 0.842 315 D CB -0.187 40.601 40.800 -0.020 0.000 0.957 315 D HN 0.345 nan 8.370 nan 0.000 0.484 316 D N 0.980 121.255 120.400 -0.207 0.000 2.097 316 D HA -0.125 4.515 4.640 0.000 0.000 0.195 316 D C 2.300 178.487 176.300 -0.189 0.000 0.989 316 D CA 0.590 54.481 54.000 -0.181 0.000 0.827 316 D CB 0.061 40.635 40.800 -0.377 0.000 0.966 316 D HN 0.168 nan 8.370 nan 0.000 0.456 317 I N 0.319 120.723 120.570 -0.276 0.000 2.208 317 I HA -0.255 3.915 4.170 0.000 0.000 0.245 317 I C 2.424 178.384 176.117 -0.262 0.000 1.097 317 I CA 0.738 61.874 61.300 -0.273 0.000 1.363 317 I CB -0.409 37.333 38.000 -0.431 0.000 1.051 317 I HN 0.036 nan 8.210 nan 0.000 0.413 318 F N 2.372 122.112 119.950 -0.349 0.000 2.095 318 F HA -0.269 4.258 4.527 0.000 0.000 0.298 318 F C 2.373 177.918 175.800 -0.426 0.000 1.104 318 F CA 1.811 59.539 58.000 -0.454 0.000 1.232 318 F CB -0.466 38.332 39.000 -0.336 0.000 0.987 318 F HN 0.077 nan 8.300 nan 0.000 0.475 319 N N 0.784 119.270 118.700 -0.356 0.000 2.104 319 N HA -0.181 4.559 4.740 0.000 0.000 0.190 319 N C 1.953 177.053 175.510 -0.684 0.000 1.024 319 N CA 1.546 54.199 53.050 -0.662 0.000 0.853 319 N CB -0.486 37.779 38.487 -0.370 0.000 1.008 319 N HN 0.421 nan 8.380 nan 0.000 0.424 320 R N 0.653 120.962 120.500 -0.319 0.000 2.080 320 R HA -0.026 4.314 4.340 0.000 0.000 0.236 320 R C 2.403 178.564 176.300 -0.232 0.000 1.137 320 R CA 0.894 56.904 56.100 -0.149 0.000 0.943 320 R CB -0.603 29.628 30.300 -0.115 0.000 0.846 320 R HN 0.216 nan 8.270 nan 0.000 0.431 321 L N 0.279 121.273 121.223 -0.381 0.000 2.012 321 L HA -0.198 4.142 4.340 0.000 0.000 0.210 321 L C 2.519 179.141 176.870 -0.414 0.000 1.073 321 L CA 1.135 55.743 54.840 -0.387 0.000 0.748 321 L CB -0.553 41.189 42.059 -0.529 0.000 0.891 321 L HN 0.033 nan 8.230 nan 0.000 0.431 322 V N -0.560 118.954 119.914 -0.667 0.000 2.343 322 V HA -0.302 3.818 4.120 0.000 0.000 0.247 322 V C 2.164 178.099 176.094 -0.264 0.000 1.051 322 V CA 1.902 63.853 62.300 -0.582 0.000 1.036 322 V CB -0.574 30.727 31.823 -0.869 0.000 0.654 322 V HN 0.318 nan 8.190 nan 0.000 0.451 323 F N -0.388 119.431 119.950 -0.218 0.000 2.546 323 F HA -0.064 4.463 4.527 0.000 0.000 0.298 323 F C 2.007 177.736 175.800 -0.117 0.000 1.120 323 F CA 0.211 58.129 58.000 -0.137 0.000 1.456 323 F CB 0.077 39.010 39.000 -0.113 0.000 1.088 323 F HN 0.106 nan 8.300 nan 0.000 0.572 324 R N 0.285 120.799 120.500 0.024 0.000 2.427 324 R HA 0.240 4.580 4.340 0.000 0.000 0.262 324 R C 1.279 177.562 176.300 -0.028 0.000 0.943 324 R CA 0.403 56.497 56.100 -0.009 0.000 1.081 324 R CB -0.360 29.916 30.300 -0.041 0.000 1.166 324 R HN 0.260 nan 8.270 nan 0.000 0.534 325 G N 1.077 109.856 108.800 -0.036 0.000 2.143 325 G HA2 -0.303 3.657 3.960 0.000 0.000 0.249 325 G HA3 -0.303 3.657 3.960 0.000 0.000 0.249 325 G C 0.156 175.020 174.900 -0.060 0.000 0.981 325 G CA 0.383 45.460 45.100 -0.038 0.000 0.665 325 G HN 0.255 nan 8.290 nan 0.000 0.528 326 M N 0.223 119.759 119.600 -0.107 0.000 2.573 326 M HA 0.668 5.148 4.480 0.000 0.000 0.309 326 M C 0.333 176.537 176.300 -0.160 0.000 1.202 326 M CA -0.462 54.772 55.300 -0.110 0.000 0.975 326 M CB 1.994 34.527 32.600 -0.111 0.000 1.600 326 M HN 0.078 nan 8.290 nan 0.000 0.479 327 S N 0.837 116.470 115.700 -0.111 0.000 2.599 327 S HA 0.619 5.089 4.470 0.000 0.000 0.294 327 S C -0.867 173.687 174.600 -0.075 0.000 1.094 327 S CA -0.784 57.356 58.200 -0.100 0.000 0.931 327 S CB 1.459 64.638 63.200 -0.034 0.000 1.093 327 S HN 0.397 nan 8.310 nan 0.000 0.488 328 I N 2.361 122.908 120.570 -0.038 0.000 2.371 328 I HA 0.300 4.470 4.170 0.000 0.000 0.290 328 I C 0.699 176.853 176.117 0.061 0.000 1.028 328 I CA -0.057 61.256 61.300 0.021 0.000 1.345 328 I CB 0.787 38.840 38.000 0.089 0.000 1.407 328 I HN 0.499 nan 8.210 nan 0.000 0.501 329 S N 7.942 123.679 115.700 0.063 0.000 2.508 329 S HA 0.665 5.135 4.470 0.000 0.000 0.284 329 S C -0.248 174.328 174.600 -0.041 0.000 1.192 329 S CA -0.562 57.629 58.200 -0.015 0.000 1.070 329 S CB 0.917 64.073 63.200 -0.073 0.000 1.004 329 S HN 0.624 nan 8.310 nan 0.000 0.493 330 R N 2.847 123.299 120.500 -0.079 0.000 2.668 330 R HA 0.501 4.841 4.340 0.000 0.000 0.272 330 R C -2.615 173.615 176.300 -0.117 0.000 1.019 330 R CA -1.654 54.397 56.100 -0.082 0.000 0.894 330 R CB 1.788 32.100 30.300 0.019 0.000 1.228 330 R HN 0.526 nan 8.270 nan 0.000 0.460 331 P HA 0.066 nan 4.420 nan 0.000 0.279 331 P C -0.942 176.342 177.300 -0.027 0.000 1.282 331 P CA -0.569 62.487 63.100 -0.074 0.000 0.788 331 P CB 0.492 32.161 31.700 -0.053 0.000 1.139 332 N N -0.996 117.704 118.700 0.000 0.000 2.381 332 N HA 0.064 4.805 4.740 0.000 0.000 0.254 332 N C 1.080 176.599 175.510 0.016 0.000 1.264 332 N CA -0.274 52.783 53.050 0.012 0.000 0.942 332 N CB 0.665 39.164 38.487 0.019 0.000 1.190 332 N HN 0.383 nan 8.380 nan 0.000 0.495 333 A N 1.068 123.903 122.820 0.024 0.000 1.940 333 A HA -0.121 4.199 4.320 0.000 0.000 0.219 333 A C 2.266 179.872 177.584 0.038 0.000 1.176 333 A CA 1.589 53.649 52.037 0.038 0.000 0.631 333 A CB -0.888 18.140 19.000 0.047 0.000 0.814 333 A HN 0.521 nan 8.150 nan 0.000 0.446 334 V N -0.617 119.309 119.914 0.020 0.000 2.270 334 V HA -0.211 3.909 4.120 0.000 0.000 0.245 334 V C 2.552 178.648 176.094 0.003 0.000 1.043 334 V CA 1.962 64.264 62.300 0.004 0.000 1.014 334 V CB -0.774 31.041 31.823 -0.013 0.000 0.645 334 V HN 0.367 nan 8.190 nan 0.000 0.447 335 V N 0.886 120.807 119.914 0.012 0.000 2.490 335 V HA -0.127 3.993 4.120 0.000 0.000 0.250 335 V C 2.270 178.379 176.094 0.025 0.000 1.061 335 V CA 1.964 64.276 62.300 0.020 0.000 1.064 335 V CB -1.074 30.785 31.823 0.060 0.000 0.670 335 V HN 0.627 nan 8.190 nan 0.000 0.461 336 G N -0.578 108.234 108.800 0.020 0.000 3.262 336 G HA2 0.010 3.970 3.960 0.000 0.000 0.228 336 G HA3 0.010 3.970 3.960 0.000 0.000 0.228 336 G C 0.570 175.488 174.900 0.031 0.000 1.197 336 G CA 0.022 45.128 45.100 0.010 0.000 0.819 336 G HN 0.420 nan 8.290 nan 0.000 0.531 337 T N 1.725 116.310 114.554 0.052 0.000 2.853 337 T HA 0.382 4.732 4.350 0.000 0.000 0.298 337 T C 0.073 174.815 174.700 0.070 0.000 0.978 337 T CA 0.677 62.836 62.100 0.099 0.000 1.152 337 T CB 0.876 69.807 68.868 0.106 0.000 0.914 337 T HN 0.058 nan 8.240 nan 0.000 0.539 338 T N 4.831 119.427 114.554 0.070 0.000 2.893 338 T HA 0.442 4.793 4.350 0.000 0.000 0.293 338 T C -0.194 174.521 174.700 0.024 0.000 1.027 338 T CA -0.894 61.232 62.100 0.043 0.000 0.988 338 T CB 1.500 70.397 68.868 0.049 0.000 1.043 338 T HN 0.359 nan 8.240 nan 0.000 0.461 339 R N 2.088 122.613 120.500 0.042 0.000 2.294 339 R HA 0.292 4.633 4.340 0.000 0.000 0.319 339 R C -0.514 175.870 176.300 0.141 0.000 0.984 339 R CA -0.711 55.439 56.100 0.083 0.000 0.861 339 R CB 0.874 31.221 30.300 0.078 0.000 1.104 339 R HN 0.637 nan 8.270 nan 0.000 0.451 340 H N 5.187 124.242 119.070 -0.024 0.000 2.541 340 H HA 0.211 4.768 4.556 0.000 0.000 0.316 340 H C -0.161 175.079 175.328 -0.145 0.000 1.043 340 H CA -0.626 55.361 56.048 -0.101 0.000 1.232 340 H CB 0.666 30.317 29.762 -0.185 0.000 1.406 340 H HN 0.550 nan 8.280 nan 0.000 0.469 341 I N 7.116 127.236 120.570 -0.750 0.000 2.680 341 I HA -0.075 4.095 4.170 0.000 0.000 0.286 341 I C 1.048 176.863 176.117 -0.504 0.000 1.144 341 I CA 0.137 60.948 61.300 -0.814 0.000 1.370 341 I CB -0.102 37.148 38.000 -1.250 0.000 1.420 341 I HN 0.435 nan 8.210 nan 0.000 0.540 342 R N 6.065 126.481 120.500 -0.140 0.000 2.585 342 R HA 0.214 4.554 4.340 0.000 0.000 0.275 342 R C -0.636 175.676 176.300 0.020 0.000 1.018 342 R CA -0.111 55.972 56.100 -0.029 0.000 1.072 342 R CB 0.130 30.432 30.300 0.002 0.000 0.953 342 R HN 0.777 nan 8.270 nan 0.000 0.419 343 H N -0.948 118.173 119.070 0.086 0.000 3.042 343 H HA 0.374 4.930 4.556 0.000 0.000 0.346 343 H C -1.262 174.102 175.328 0.060 0.000 1.294 343 H CA -0.750 55.356 56.048 0.096 0.000 1.141 343 H CB 0.755 30.631 29.762 0.189 0.000 1.872 343 H HN 0.768 nan 8.280 nan 0.000 0.541 344 S N 0.755 116.575 115.700 0.200 0.000 2.669 344 S HA 0.434 4.904 4.470 0.000 0.000 0.270 344 S C 0.154 174.858 174.600 0.172 0.000 1.225 344 S CA -1.209 57.056 58.200 0.109 0.000 0.991 344 S CB 0.801 64.032 63.200 0.052 0.000 0.987 344 S HN 0.710 nan 8.310 nan 0.000 0.552 345 R N 1.071 121.610 120.500 0.065 0.000 2.640 345 R HA 0.126 4.466 4.340 0.000 0.000 0.270 345 R C -0.399 175.908 176.300 0.011 0.000 1.024 345 R CA 0.236 56.358 56.100 0.037 0.000 1.085 345 R CB -0.009 30.279 30.300 -0.019 0.000 0.963 345 R HN 0.665 nan 8.270 nan 0.000 0.426 346 D N 2.555 122.944 120.400 -0.019 0.000 2.210 346 D HA 0.115 4.755 4.640 0.000 0.000 0.249 346 D C -0.055 176.223 176.300 -0.036 0.000 1.062 346 D CA -0.329 53.626 54.000 -0.074 0.000 0.891 346 D CB 1.313 42.011 40.800 -0.170 0.000 1.186 346 D HN 0.044 nan 8.370 nan 0.000 0.432 347 K N 1.418 121.799 120.400 -0.031 0.000 2.202 347 K HA 0.132 4.452 4.320 0.000 0.000 0.264 347 K C 0.407 177.020 176.600 0.022 0.000 1.010 347 K CA -0.499 55.789 56.287 0.001 0.000 0.940 347 K CB 0.595 33.096 32.500 0.001 0.000 0.983 347 K HN 0.302 nan 8.250 nan 0.000 0.475 348 K N 0.253 120.688 120.400 0.058 0.000 3.379 348 K HA -0.186 4.134 4.320 0.000 0.000 0.300 348 K C -0.435 176.265 176.600 0.166 0.000 1.302 348 K CA 0.982 57.333 56.287 0.106 0.000 0.877 348 K CB -1.738 30.827 32.500 0.108 0.000 1.343 348 K HN 0.739 nan 8.250 nan 0.000 0.488 349 N N 0.448 119.237 118.700 0.147 0.000 2.598 349 N HA 0.061 4.801 4.740 0.000 0.000 0.295 349 N C -1.147 174.500 175.510 0.227 0.000 1.729 349 N CA -0.314 52.869 53.050 0.222 0.000 0.877 349 N CB 0.577 39.160 38.487 0.160 0.000 1.405 349 N HN 0.072 nan 8.380 nan 0.000 0.491 350 E N 0.709 121.019 120.200 0.184 0.000 2.398 350 E HA 0.151 4.501 4.350 0.000 0.000 0.263 350 E C -2.256 174.486 176.600 0.237 0.000 1.046 350 E CA -1.445 55.049 56.400 0.158 0.000 0.908 350 E CB 0.172 29.941 29.700 0.116 0.000 0.963 350 E HN 0.284 nan 8.360 nan 0.000 0.431 351 P HA -0.084 nan 4.420 nan 0.000 0.260 351 P C -0.138 177.317 177.300 0.258 0.000 1.185 351 P CA 0.239 63.547 63.100 0.346 0.000 0.763 351 P CB 0.195 32.037 31.700 0.237 0.000 0.776 352 N N 6.027 124.876 118.700 0.250 0.000 2.406 352 N HA 0.045 4.786 4.740 0.000 0.000 0.265 352 N C -1.574 174.003 175.510 0.112 0.000 1.203 352 N CA -1.961 51.187 53.050 0.162 0.000 0.945 352 N CB 0.085 38.657 38.487 0.142 0.000 1.165 352 N HN 0.186 nan 8.380 nan 0.000 0.485 353 P HA -0.177 nan 4.420 nan 0.000 0.217 353 P C 0.437 177.836 177.300 0.164 0.000 1.148 353 P CA 1.386 64.584 63.100 0.164 0.000 0.828 353 P CB 0.111 31.890 31.700 0.132 0.000 0.783 354 Q N -0.385 119.469 119.800 0.090 0.000 2.246 354 Q HA 0.094 4.435 4.340 0.000 0.000 0.202 354 Q C 1.757 177.761 176.000 0.006 0.000 0.883 354 Q CA -0.284 55.560 55.803 0.069 0.000 0.952 354 Q CB -0.323 28.431 28.738 0.026 0.000 1.078 354 Q HN 0.301 nan 8.270 nan 0.000 0.493 355 R N 0.369 120.826 120.500 -0.072 0.000 2.073 355 R HA -0.119 4.221 4.340 0.000 0.000 0.234 355 R C 1.239 177.476 176.300 -0.105 0.000 1.134 355 R CA 1.580 57.603 56.100 -0.128 0.000 0.952 355 R CB -0.936 29.221 30.300 -0.237 0.000 0.850 355 R HN 0.183 nan 8.270 nan 0.000 0.433 356 F N 2.232 122.252 119.950 0.116 0.000 2.095 356 F HA -0.179 4.348 4.527 0.000 0.000 0.298 356 F C 2.381 178.246 175.800 0.108 0.000 1.104 356 F CA 1.522 59.581 58.000 0.098 0.000 1.232 356 F CB -0.457 38.586 39.000 0.072 0.000 0.987 356 F HN 0.045 nan 8.300 nan 0.000 0.475 357 D N 0.030 120.597 120.400 0.279 0.000 2.144 357 D HA -0.128 4.512 4.640 0.000 0.000 0.199 357 D C 2.343 178.796 176.300 0.256 0.000 0.984 357 D CA 1.042 55.186 54.000 0.240 0.000 0.834 357 D CB -0.177 40.727 40.800 0.173 0.000 0.955 357 D HN 0.310 nan 8.370 nan 0.000 0.465 358 R N 0.654 121.237 120.500 0.139 0.000 2.081 358 R HA -0.081 4.259 4.340 0.000 0.000 0.235 358 R C 2.648 179.105 176.300 0.262 0.000 1.131 358 R CA 0.972 57.136 56.100 0.106 0.000 0.960 358 R CB -0.413 29.749 30.300 -0.231 0.000 0.856 358 R HN 0.352 nan 8.270 nan 0.000 0.436 359 I N -2.139 118.595 120.570 0.273 0.000 2.756 359 I HA -0.006 4.164 4.170 0.000 0.000 0.262 359 I C 2.038 178.269 176.117 0.190 0.000 1.225 359 I CA 1.258 62.698 61.300 0.233 0.000 1.472 359 I CB -0.311 37.782 38.000 0.156 0.000 1.094 359 I HN -0.037 nan 8.210 nan 0.000 0.454 360 A N 0.874 123.800 122.820 0.177 0.000 2.066 360 A HA -0.088 4.232 4.320 0.000 0.000 0.218 360 A C 1.455 178.974 177.584 -0.108 0.000 1.157 360 A CA 1.172 53.227 52.037 0.030 0.000 0.670 360 A CB -0.873 18.105 19.000 -0.037 0.000 0.804 360 A HN 0.670 nan 8.150 nan 0.000 0.453 361 H N -1.745 117.395 119.070 0.118 0.000 2.592 361 H HA 0.188 4.744 4.556 0.000 0.000 0.279 361 H C 1.630 177.024 175.328 0.110 0.000 1.089 361 H CA 0.533 56.634 56.048 0.088 0.000 1.150 361 H CB 0.049 29.841 29.762 0.051 0.000 1.575 361 H HN 0.279 nan 8.280 nan 0.000 0.547 362 T N 0.552 115.267 114.554 0.268 0.000 2.649 362 T HA -0.298 4.052 4.350 0.000 0.000 0.268 362 T C 2.007 176.845 174.700 0.231 0.000 1.036 362 T CA 1.869 64.127 62.100 0.264 0.000 1.157 362 T CB 0.013 69.048 68.868 0.278 0.000 0.861 362 T HN 0.426 nan 8.240 nan 0.000 0.445 363 K N 0.529 121.048 120.400 0.198 0.000 2.113 363 K HA -0.221 4.099 4.320 0.000 0.000 0.208 363 K C 2.042 178.580 176.600 -0.103 0.000 1.047 363 K CA 1.789 57.963 56.287 -0.188 0.000 0.928 363 K CB 0.012 31.992 32.500 -0.866 0.000 0.716 363 K HN 0.428 nan 8.250 nan 0.000 0.446 364 E N -0.884 119.304 120.200 -0.021 0.000 2.075 364 E HA -0.073 4.277 4.350 0.000 0.000 0.190 364 E C 1.900 178.513 176.600 0.022 0.000 0.969 364 E CA 1.507 57.904 56.400 -0.004 0.000 0.815 364 E CB -0.111 29.607 29.700 0.030 0.000 0.776 364 E HN 0.440 nan 8.360 nan 0.000 0.457 365 T N -0.091 114.499 114.554 0.060 0.000 3.007 365 T HA -0.127 4.223 4.350 0.000 0.000 0.270 365 T C 1.931 176.659 174.700 0.046 0.000 1.107 365 T CA 1.120 63.251 62.100 0.052 0.000 1.118 365 T CB -0.354 68.557 68.868 0.072 0.000 0.889 365 T HN 0.262 nan 8.240 nan 0.000 0.506 366 M N 0.161 119.790 119.600 0.048 0.000 2.349 366 M HA 0.245 4.725 4.480 0.000 0.000 0.266 366 M C 2.019 178.316 176.300 -0.005 0.000 1.076 366 M CA 1.163 56.479 55.300 0.026 0.000 1.126 366 M CB -0.811 31.811 32.600 0.037 0.000 1.392 366 M HN 0.120 nan 8.290 nan 0.000 0.440 367 L N 1.247 122.466 121.223 -0.007 0.000 2.079 367 L HA -0.137 4.203 4.340 0.000 0.000 0.210 367 L C 2.492 179.354 176.870 -0.014 0.000 1.081 367 L CA 1.692 56.521 54.840 -0.018 0.000 0.752 367 L CB -0.519 41.528 42.059 -0.021 0.000 0.896 367 L HN 0.648 nan 8.230 nan 0.000 0.433 368 S N -3.801 111.896 115.700 -0.005 0.000 2.603 368 S HA 0.108 4.578 4.470 0.000 0.000 0.232 368 S C 0.251 174.854 174.600 0.006 0.000 1.016 368 S CA -0.599 57.600 58.200 -0.001 0.000 0.976 368 S CB 0.303 63.504 63.200 0.002 0.000 0.921 368 S HN 0.240 nan 8.310 nan 0.000 0.516 369 D N 0.130 120.535 120.400 0.007 0.000 2.549 369 D HA 0.610 5.250 4.640 0.000 0.000 0.251 369 D C 0.159 176.459 176.300 0.001 0.000 1.153 369 D CA 0.246 54.256 54.000 0.017 0.000 0.861 369 D CB 1.481 42.303 40.800 0.036 0.000 1.207 369 D HN 0.401 nan 8.370 nan 0.000 0.543 370 G N 2.504 111.300 108.800 -0.007 0.000 2.534 370 G HA2 -0.103 3.857 3.960 0.000 0.000 0.142 370 G HA3 -0.103 3.857 3.960 0.000 0.000 0.142 370 G C 0.283 175.162 174.900 -0.034 0.000 1.178 370 G CA -0.056 45.017 45.100 -0.044 0.000 1.037 370 G HN 0.417 nan 8.290 nan 0.000 0.474 371 L N 1.943 123.113 121.223 -0.087 0.000 2.042 371 L HA -0.016 4.324 4.340 0.000 0.000 0.210 371 L C 2.492 179.378 176.870 0.026 0.000 1.076 371 L CA 3.120 57.949 54.840 -0.019 0.000 0.749 371 L CB -0.998 41.022 42.059 -0.066 0.000 0.893 371 L HN 0.724 nan 8.230 nan 0.000 0.432 372 N N -1.492 117.208 118.700 -0.001 0.000 2.571 372 N HA -0.093 4.647 4.740 0.000 0.000 0.189 372 N C 1.039 176.562 175.510 0.022 0.000 1.154 372 N CA 1.012 54.070 53.050 0.014 0.000 0.907 372 N CB -0.495 37.992 38.487 -0.001 0.000 0.977 372 N HN 0.503 nan 8.380 nan 0.000 0.449 373 S N -1.761 113.956 115.700 0.030 0.000 2.847 373 S HA 0.219 4.689 4.470 0.000 0.000 0.254 373 S C 0.052 174.689 174.600 0.062 0.000 1.039 373 S CA -0.802 57.421 58.200 0.038 0.000 1.113 373 S CB -0.407 62.814 63.200 0.034 0.000 1.092 373 S HN 0.151 nan 8.310 nan 0.000 0.620 374 L N 4.332 125.603 121.223 0.080 0.000 2.513 374 L HA 0.532 4.872 4.340 0.000 0.000 0.272 374 L C -0.096 176.858 176.870 0.140 0.000 1.187 374 L CA 1.166 56.088 54.840 0.138 0.000 0.895 374 L CB 0.392 42.565 42.059 0.190 0.000 1.147 374 L HN 0.470 nan 8.230 nan 0.000 0.483 375 T N 2.947 117.600 114.554 0.165 0.000 2.886 375 T HA 0.770 5.120 4.350 0.000 0.000 0.292 375 T C -0.835 173.984 174.700 0.197 0.000 1.012 375 T CA -0.406 61.742 62.100 0.080 0.000 0.982 375 T CB 1.468 70.371 68.868 0.058 0.000 1.018 375 T HN 0.798 nan 8.240 nan 0.000 0.451 376 Y N -0.527 119.806 120.300 0.055 0.000 2.774 376 Y HA 0.747 5.297 4.550 0.000 0.000 0.346 376 Y C -1.820 174.111 175.900 0.051 0.000 1.222 376 Y CA -1.260 56.875 58.100 0.058 0.000 1.088 376 Y CB 1.169 39.661 38.460 0.053 0.000 1.354 376 Y HN 0.765 nan 8.280 nan 0.000 0.455 377 Q N 1.580 121.533 119.800 0.256 0.000 2.275 377 Q HA 0.613 4.953 4.340 0.000 0.000 0.266 377 Q C -1.962 174.182 176.000 0.241 0.000 1.002 377 Q CA -0.761 55.132 55.803 0.150 0.000 0.761 377 Q CB 2.173 30.956 28.738 0.074 0.000 1.255 377 Q HN 0.788 nan 8.270 nan 0.000 0.446 378 V N 6.517 126.583 119.914 0.254 0.000 2.572 378 V HA 0.078 4.198 4.120 0.000 0.000 0.291 378 V C 0.988 177.156 176.094 0.123 0.000 1.039 378 V CA 0.454 62.875 62.300 0.202 0.000 1.055 378 V CB 0.587 32.526 31.823 0.194 0.000 0.969 378 V HN 0.883 nan 8.190 nan 0.000 0.482 379 L N 2.485 123.772 121.223 0.106 0.000 2.500 379 L HA 0.433 4.773 4.340 0.000 0.000 0.219 379 L C 0.352 177.259 176.870 0.062 0.000 1.057 379 L CA 0.388 55.275 54.840 0.079 0.000 0.854 379 L CB 0.315 42.422 42.059 0.081 0.000 1.078 379 L HN 0.728 nan 8.230 nan 0.000 0.480 380 D N -0.890 119.549 120.400 0.064 0.000 2.803 380 D HA 0.387 5.027 4.640 0.000 0.000 0.218 380 D C -1.439 174.880 176.300 0.032 0.000 1.245 380 D CA -0.240 53.783 54.000 0.039 0.000 0.821 380 D CB 2.477 43.298 40.800 0.034 0.000 1.626 380 D HN -0.278 nan 8.370 nan 0.000 0.487 381 V N 3.747 123.662 119.914 0.001 0.000 2.380 381 V HA 0.391 4.511 4.120 0.000 0.000 0.286 381 V C -0.512 175.522 176.094 -0.099 0.000 1.015 381 V CA -0.690 61.603 62.300 -0.012 0.000 0.834 381 V CB 1.352 33.188 31.823 0.021 0.000 1.009 381 V HN 0.518 nan 8.190 nan 0.000 0.428 382 Q N 4.583 124.269 119.800 -0.190 0.000 2.290 382 Q HA 0.529 4.869 4.340 0.000 0.000 0.259 382 Q C -0.578 175.129 176.000 -0.488 0.000 0.941 382 Q CA -0.827 54.717 55.803 -0.432 0.000 0.912 382 Q CB 2.162 30.446 28.738 -0.757 0.000 1.244 382 Q HN 0.459 nan 8.270 nan 0.000 0.441 383 R N 3.071 123.317 120.500 -0.424 0.000 2.825 383 R HA 0.244 4.584 4.340 0.000 0.000 0.261 383 R C -0.697 175.389 176.300 -0.357 0.000 1.341 383 R CA -0.218 55.694 56.100 -0.313 0.000 1.353 383 R CB -0.506 29.686 30.300 -0.180 0.000 1.191 383 R HN 0.574 nan 8.270 nan 0.000 0.590 384 Y N 1.703 121.789 120.300 -0.357 0.000 2.298 384 Y HA 0.100 4.650 4.550 0.000 0.000 0.329 384 Y C -0.885 174.870 175.900 -0.241 0.000 1.293 384 Y CA -2.005 55.871 58.100 -0.373 0.000 1.388 384 Y CB 0.359 38.380 38.460 -0.732 0.000 1.309 384 Y HN 0.265 nan 8.280 nan 0.000 0.544 385 P HA -0.191 nan 4.420 nan 0.000 0.216 385 P C 0.838 178.159 177.300 0.036 0.000 1.153 385 P CA 1.768 64.879 63.100 0.018 0.000 0.858 385 P CB 0.195 31.912 31.700 0.028 0.000 0.789 386 L N -3.604 117.707 121.223 0.146 0.000 2.607 386 L HA 0.201 4.541 4.340 0.000 0.000 0.228 386 L C 0.180 177.395 176.870 0.574 0.000 1.123 386 L CA -0.329 54.702 54.840 0.319 0.000 0.890 386 L CB -0.188 42.122 42.059 0.419 0.000 1.103 386 L HN 0.109 nan 8.230 nan 0.000 0.468 387 Y N -4.705 115.686 120.300 0.151 0.000 2.732 387 Y HA 0.401 4.951 4.550 0.000 0.000 0.342 387 Y C -0.983 174.934 175.900 0.029 0.000 1.203 387 Y CA -1.304 56.839 58.100 0.072 0.000 1.092 387 Y CB 0.641 39.135 38.460 0.057 0.000 1.345 387 Y HN -0.352 nan 8.280 nan 0.000 0.458 388 T N 2.873 117.403 114.554 -0.039 0.000 2.758 388 T HA 0.305 4.655 4.350 0.000 0.000 0.285 388 T C -1.046 173.700 174.700 0.078 0.000 0.981 388 T CA -0.552 61.484 62.100 -0.106 0.000 0.965 388 T CB 1.188 69.958 68.868 -0.164 0.000 0.927 388 T HN 0.639 nan 8.240 nan 0.000 0.448 389 Q N 3.807 123.633 119.800 0.042 0.000 2.325 389 Q HA 0.515 4.855 4.340 0.000 0.000 0.262 389 Q C -1.082 174.972 176.000 0.090 0.000 0.968 389 Q CA -0.592 55.297 55.803 0.143 0.000 0.877 389 Q CB 0.647 29.533 28.738 0.246 0.000 1.253 389 Q HN 0.646 nan 8.270 nan 0.000 0.448 390 I N 3.929 124.571 120.570 0.121 0.000 2.330 390 I HA 0.218 4.388 4.170 0.000 0.000 0.286 390 I C -0.353 175.827 176.117 0.105 0.000 1.025 390 I CA -0.503 60.859 61.300 0.104 0.000 1.197 390 I CB 1.660 39.723 38.000 0.106 0.000 1.358 390 I HN 0.522 nan 8.210 nan 0.000 0.467 391 T N 6.053 120.669 114.554 0.104 0.000 2.749 391 T HA 0.355 4.705 4.350 0.000 0.000 0.295 391 T C -0.287 174.480 174.700 0.111 0.000 0.936 391 T CA -0.202 61.971 62.100 0.122 0.000 1.060 391 T CB 1.462 70.402 68.868 0.121 0.000 0.904 391 T HN 0.322 nan 8.240 nan 0.000 0.500 392 V N 3.117 123.097 119.914 0.111 0.000 2.876 392 V HA 0.522 4.642 4.120 0.000 0.000 0.312 392 V C -1.386 174.784 176.094 0.127 0.000 1.085 392 V CA -1.031 61.340 62.300 0.118 0.000 0.945 392 V CB 2.367 34.231 31.823 0.069 0.000 1.017 392 V HN 0.799 nan 8.190 nan 0.000 0.428 393 D N 4.617 125.111 120.400 0.156 0.000 2.396 393 D HA 0.300 4.940 4.640 0.000 0.000 0.225 393 D C 0.794 177.206 176.300 0.186 0.000 1.121 393 D CA -0.225 53.865 54.000 0.150 0.000 0.853 393 D CB 1.083 41.961 40.800 0.130 0.000 1.043 393 D HN 0.629 nan 8.370 nan 0.000 0.500 394 I N 1.042 121.715 120.570 0.173 0.000 3.956 394 I HA 0.460 4.630 4.170 0.000 0.000 0.333 394 I C 1.051 177.338 176.117 0.283 0.000 1.302 394 I CA -0.241 61.178 61.300 0.199 0.000 1.122 394 I CB -0.051 38.003 38.000 0.090 0.000 1.013 394 I HN 0.442 nan 8.210 nan 0.000 0.405 395 G N 1.976 110.922 108.800 0.244 0.000 2.568 395 G HA2 -0.148 3.812 3.960 0.000 0.000 0.222 395 G HA3 -0.148 3.812 3.960 0.000 0.000 0.222 395 G C -0.118 174.900 174.900 0.197 0.000 1.321 395 G CA -0.064 45.166 45.100 0.218 0.000 0.893 395 G HN 0.775 nan 8.290 nan 0.000 0.569 396 T N -1.272 113.255 114.554 -0.044 0.000 2.883 396 T HA 0.802 5.153 4.350 0.000 0.000 0.296 396 T C -2.909 171.226 174.700 -0.943 0.000 1.117 396 T CA -0.546 61.262 62.100 -0.485 0.000 1.006 396 T CB 2.496 71.204 68.868 -0.266 0.000 1.191 396 T HN 0.886 nan 8.240 nan 0.000 0.508 397 P HA 0.198 nan 4.420 nan 0.000 0.269 397 P C 0.489 177.496 177.300 -0.488 0.000 1.209 397 P CA -0.213 62.126 63.100 -1.270 0.000 0.776 397 P CB 0.545 31.475 31.700 -1.282 0.000 0.876 398 S N 0.000 115.546 115.700 -0.257 0.000 2.498 398 S HA 0.000 4.470 4.470 0.000 0.000 0.327 398 S CA 0.000 58.125 58.200 -0.125 0.000 1.107 398 S CB 0.000 63.173 63.200 -0.044 0.000 0.593 398 S HN 0.000 nan 8.310 nan 0.000 0.517