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 1tw5_1_A DATA FIRST_RESID 131 DATA SEQUENCE LTAcPEESPL LVGPMLIEFN IPVDLKLVEQ QNPKVKLGGR YTPMDcISPH DATA SEQUENCE KVAIIIPFRN RQEHLKYWLY YLHPILQRQQ LDYGIYVINQ AGESMFNRAK DATA SEQUENCE LLNVGFKEAL KDYDYNcFVF SDVDLIPMND HNTYRcFSQP RHISVAMDKF DATA SEQUENCE GFSLPYVQYF GGVSALSKQQ FLSINGFPNN YWGWGGEDDD IYNRLAFRGM DATA SEQUENCE SVSRPNAVIG KTRHIRHSRD KKNEPNPQRF DRIAHTKETM LSDGLNSLTY DATA SEQUENCE MVLEVQRYPL YTKITVDIGT 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 131 L HA 0.000 nan 4.340 nan 0.000 0.249 131 L C 0.000 176.860 176.870 -0.016 0.000 1.165 131 L CA 0.000 54.830 54.840 -0.017 0.000 0.813 131 L CB 0.000 42.046 42.059 -0.022 0.000 0.961 132 T N 1.394 115.940 114.554 -0.013 0.000 2.902 132 T HA 0.748 5.097 4.350 -0.002 0.000 0.280 132 T C 0.246 174.937 174.700 -0.015 0.000 0.992 132 T CA 0.175 62.268 62.100 -0.012 0.000 1.015 132 T CB 1.361 70.225 68.868 -0.008 0.000 1.044 132 T HN 0.656 nan 8.240 nan 0.000 0.520 133 A N 1.990 124.799 122.820 -0.018 0.000 2.440 133 A HA 0.424 4.743 4.320 -0.002 0.000 0.251 133 A C 0.893 178.469 177.584 -0.014 0.000 1.089 133 A CA -0.577 51.446 52.037 -0.024 0.000 0.779 133 A CB -0.679 18.302 19.000 -0.032 0.000 1.022 133 A HN 1.057 nan 8.150 nan 0.000 0.492 134 c N 3.877 122.470 118.600 -0.012 0.000 2.665 134 c HA 0.297 4.866 4.570 -0.002 0.000 0.416 134 c C -1.204 172.893 174.090 0.013 0.000 1.305 134 c CA -0.593 55.741 56.329 0.009 0.000 1.903 134 c CB -0.877 41.648 42.510 0.025 0.000 2.704 134 c HN 0.781 nan 8.230 nan 0.000 0.629 135 P HA 0.073 nan 4.420 nan 0.000 0.270 135 P C 0.534 177.856 177.300 0.036 0.000 1.223 135 P CA 0.144 63.258 63.100 0.023 0.000 0.785 135 P CB 0.580 32.294 31.700 0.022 0.000 0.923 136 E N -0.111 120.111 120.200 0.037 0.000 2.097 136 E HA -0.197 4.152 4.350 -0.002 0.000 0.196 136 E C 0.678 177.310 176.600 0.054 0.000 1.000 136 E CA 1.238 57.668 56.400 0.050 0.000 0.804 136 E CB 0.243 29.970 29.700 0.045 0.000 0.740 136 E HN 0.559 nan 8.360 nan 0.000 0.454 137 E N 0.088 120.313 120.200 0.042 0.000 2.199 137 E HA 0.197 4.545 4.350 -0.002 0.000 0.269 137 E C -1.276 175.330 176.600 0.009 0.000 0.899 137 E CA -0.474 55.943 56.400 0.029 0.000 0.772 137 E CB 1.728 31.453 29.700 0.041 0.000 1.155 137 E HN -0.101 nan 8.360 nan 0.000 0.408 138 S N 4.184 119.873 115.700 -0.018 0.000 2.528 138 S HA 0.205 4.674 4.470 -0.002 0.000 0.277 138 S C -1.530 173.049 174.600 -0.036 0.000 1.297 138 S CA -1.271 56.917 58.200 -0.020 0.000 1.052 138 S CB 0.868 64.049 63.200 -0.030 0.000 0.917 138 S HN 0.547 nan 8.310 nan 0.000 0.492 139 P HA 0.114 nan 4.420 nan 0.000 0.249 139 P C 0.641 177.932 177.300 -0.016 0.000 1.229 139 P CA 0.304 63.399 63.100 -0.009 0.000 0.788 139 P CB 0.047 31.750 31.700 0.005 0.000 1.072 140 L N -1.598 119.608 121.223 -0.028 0.000 2.585 140 L HA 0.138 4.477 4.340 -0.002 0.000 0.226 140 L C 0.774 177.611 176.870 -0.055 0.000 1.113 140 L CA -0.435 54.386 54.840 -0.031 0.000 0.876 140 L CB -0.355 41.691 42.059 -0.022 0.000 1.072 140 L HN -0.071 nan 8.230 nan 0.000 0.468 141 L N 0.811 121.978 121.223 -0.094 0.000 2.525 141 L HA -0.059 4.280 4.340 -0.002 0.000 0.278 141 L C 1.197 178.034 176.870 -0.055 0.000 1.218 141 L CA 0.723 55.477 54.840 -0.144 0.000 0.878 141 L CB 1.122 42.960 42.059 -0.367 0.000 1.127 141 L HN -0.028 nan 8.230 nan 0.000 0.492 142 V N 0.277 120.176 119.914 -0.026 0.000 3.570 142 V HA 0.697 4.816 4.120 -0.002 0.000 0.257 142 V C 1.024 177.163 176.094 0.075 0.000 1.272 142 V CA 0.623 62.935 62.300 0.020 0.000 1.079 142 V CB -0.235 31.584 31.823 -0.007 0.000 0.829 142 V HN 1.107 nan 8.190 nan 0.000 0.454 143 G N 1.352 110.231 108.800 0.130 0.000 2.481 143 G HA2 -0.147 3.812 3.960 -0.002 0.000 0.230 143 G HA3 -0.147 3.812 3.960 -0.002 0.000 0.230 143 G C -2.665 172.264 174.900 0.048 0.000 1.210 143 G CA -0.220 44.982 45.100 0.170 0.000 0.936 143 G HN 0.613 nan 8.290 nan 0.000 0.583 144 P HA 0.345 nan 4.420 nan 0.000 0.265 144 P C -0.286 176.990 177.300 -0.039 0.000 1.193 144 P CA 0.763 63.840 63.100 -0.039 0.000 0.765 144 P CB 0.383 32.051 31.700 -0.053 0.000 0.823 145 M N 2.198 121.762 119.600 -0.061 0.000 2.644 145 M HA 0.412 4.891 4.480 -0.002 0.000 0.304 145 M C -0.115 176.134 176.300 -0.085 0.000 1.215 145 M CA -1.122 54.140 55.300 -0.064 0.000 0.871 145 M CB 2.403 34.957 32.600 -0.076 0.000 1.740 145 M HN 0.158 nan 8.290 nan 0.000 0.464 146 L N 3.467 124.650 121.223 -0.065 0.000 2.260 146 L HA 0.447 4.786 4.340 -0.002 0.000 0.289 146 L C -1.346 175.438 176.870 -0.143 0.000 1.057 146 L CA -0.438 54.355 54.840 -0.078 0.000 0.811 146 L CB 0.328 42.371 42.059 -0.027 0.000 1.184 146 L HN 0.568 nan 8.230 nan 0.000 0.429 147 I N 4.933 125.330 120.570 -0.290 0.000 2.355 147 I HA 0.437 4.606 4.170 -0.002 0.000 0.288 147 I C -0.204 175.538 176.117 -0.625 0.000 0.999 147 I CA -0.392 60.537 61.300 -0.618 0.000 1.163 147 I CB 1.544 39.113 38.000 -0.718 0.000 1.316 147 I HN 0.626 nan 8.210 nan 0.000 0.454 148 E N 4.774 124.624 120.200 -0.584 0.000 2.393 148 E HA 0.517 4.866 4.350 -0.002 0.000 0.273 148 E C -1.096 175.108 176.600 -0.660 0.000 0.918 148 E CA -0.483 55.580 56.400 -0.562 0.000 0.773 148 E CB 2.491 32.094 29.700 -0.160 0.000 1.275 148 E HN 0.399 nan 8.360 nan 0.000 0.451 149 F N 1.079 120.969 119.950 -0.099 0.000 2.814 149 F HA 0.167 4.693 4.527 -0.002 0.000 0.326 149 F C 1.357 177.159 175.800 0.004 0.000 1.159 149 F CA -0.432 57.390 58.000 -0.297 0.000 1.234 149 F CB 0.326 38.945 39.000 -0.635 0.000 1.016 149 F HN 0.357 nan 8.300 nan 0.000 0.510 150 N N 0.611 119.423 118.700 0.186 0.000 2.409 150 N HA 0.014 4.753 4.740 -0.002 0.000 0.174 150 N C 0.585 176.214 175.510 0.199 0.000 1.037 150 N CA 0.251 53.403 53.050 0.170 0.000 0.898 150 N CB 0.243 38.785 38.487 0.092 0.000 1.010 150 N HN 0.142 nan 8.380 nan 0.000 0.445 151 I N 3.245 123.942 120.570 0.213 0.000 2.872 151 I HA 0.055 4.223 4.170 -0.002 0.000 0.291 151 I C -1.846 174.343 176.117 0.120 0.000 1.216 151 I CA -1.446 59.939 61.300 0.142 0.000 1.424 151 I CB -0.045 38.014 38.000 0.098 0.000 1.351 151 I HN 0.131 nan 8.210 nan 0.000 0.592 152 P HA 0.322 nan 4.420 nan 0.000 0.286 152 P C -1.114 176.029 177.300 -0.262 0.000 1.261 152 P CA -0.394 62.639 63.100 -0.111 0.000 0.821 152 P CB 2.045 33.704 31.700 -0.068 0.000 1.013 153 V N 1.719 121.424 119.914 -0.348 0.000 2.735 153 V HA 0.514 4.633 4.120 -0.002 0.000 0.310 153 V C -1.360 174.596 176.094 -0.229 0.000 1.061 153 V CA -0.605 61.459 62.300 -0.394 0.000 0.913 153 V CB 1.802 33.283 31.823 -0.569 0.000 1.005 153 V HN 0.550 nan 8.190 nan 0.000 0.428 154 D N 4.606 124.902 120.400 -0.173 0.000 2.593 154 D HA 0.347 4.986 4.640 -0.002 0.000 0.251 154 D C 0.821 177.097 176.300 -0.039 0.000 1.140 154 D CA -0.368 53.580 54.000 -0.086 0.000 0.855 154 D CB 2.062 42.823 40.800 -0.064 0.000 1.267 154 D HN 0.553 nan 8.370 nan 0.000 0.532 155 L N 3.045 124.264 121.223 -0.006 0.000 2.275 155 L HA -0.100 4.238 4.340 -0.002 0.000 0.215 155 L C 2.109 179.004 176.870 0.041 0.000 1.119 155 L CA 0.753 55.618 54.840 0.042 0.000 0.790 155 L CB -0.051 42.049 42.059 0.069 0.000 0.919 155 L HN 0.253 nan 8.230 nan 0.000 0.443 156 K N 0.099 120.511 120.400 0.021 0.000 2.025 156 K HA -0.138 4.181 4.320 -0.002 0.000 0.207 156 K C 1.919 178.528 176.600 0.015 0.000 1.049 156 K CA 1.172 57.469 56.287 0.018 0.000 0.933 156 K CB -0.143 32.363 32.500 0.010 0.000 0.714 156 K HN 0.009 nan 8.250 nan 0.000 0.438 157 L N 0.011 121.240 121.223 0.011 0.000 2.012 157 L HA -0.189 4.150 4.340 -0.002 0.000 0.210 157 L C 2.138 179.030 176.870 0.037 0.000 1.073 157 L CA 1.363 56.213 54.840 0.016 0.000 0.748 157 L CB -0.829 41.234 42.059 0.006 0.000 0.891 157 L HN -0.022 nan 8.230 nan 0.000 0.431 158 V N -0.430 119.520 119.914 0.059 0.000 2.287 158 V HA -0.336 3.783 4.120 -0.002 0.000 0.248 158 V C 2.550 178.664 176.094 0.034 0.000 1.053 158 V CA 2.015 64.367 62.300 0.086 0.000 1.027 158 V CB -0.638 31.268 31.823 0.138 0.000 0.646 158 V HN 0.575 nan 8.190 nan 0.000 0.447 159 E N -0.141 120.075 120.200 0.026 0.000 2.085 159 E HA -0.327 4.022 4.350 -0.002 0.000 0.194 159 E C 2.330 178.924 176.600 -0.011 0.000 0.994 159 E CA 1.891 58.289 56.400 -0.003 0.000 0.801 159 E CB -0.154 29.552 29.700 0.011 0.000 0.743 159 E HN 0.692 nan 8.360 nan 0.000 0.453 160 Q N -0.100 119.701 119.800 0.002 0.000 2.079 160 Q HA -0.210 4.129 4.340 -0.002 0.000 0.200 160 Q C 2.172 178.171 176.000 -0.003 0.000 0.974 160 Q CA 1.583 57.386 55.803 -0.000 0.000 0.840 160 Q CB 0.074 28.815 28.738 0.004 0.000 0.898 160 Q HN 0.417 nan 8.270 nan 0.000 0.430 161 Q N -0.204 119.597 119.800 0.002 0.000 2.230 161 Q HA -0.022 4.317 4.340 -0.002 0.000 0.202 161 Q C 0.120 176.107 176.000 -0.022 0.000 0.963 161 Q CA 0.552 56.352 55.803 -0.004 0.000 0.866 161 Q CB 0.289 29.031 28.738 0.006 0.000 0.931 161 Q HN 0.279 nan 8.270 nan 0.000 0.452 162 N N 1.053 119.733 118.700 -0.033 0.000 3.114 162 N HA 0.115 4.854 4.740 -0.002 0.000 0.289 162 N C -2.074 173.406 175.510 -0.050 0.000 1.519 162 N CA -0.926 52.090 53.050 -0.058 0.000 1.026 162 N CB 1.098 39.522 38.487 -0.104 0.000 1.306 162 N HN 0.159 nan 8.380 nan 0.000 0.495 163 P HA -0.126 nan 4.420 nan 0.000 0.220 163 P C 0.984 178.290 177.300 0.011 0.000 1.148 163 P CA 0.965 64.060 63.100 -0.008 0.000 0.803 163 P CB 0.537 32.236 31.700 -0.001 0.000 0.782 164 K N -0.129 120.303 120.400 0.053 0.000 2.439 164 K HA 0.062 4.381 4.320 -0.002 0.000 0.197 164 K C 0.638 177.331 176.600 0.154 0.000 1.041 164 K CA 0.210 56.577 56.287 0.134 0.000 0.970 164 K CB -0.391 32.301 32.500 0.320 0.000 0.773 164 K HN 0.146 nan 8.250 nan 0.000 0.479 165 V N 3.198 123.144 119.914 0.053 0.000 2.427 165 V HA 0.038 4.157 4.120 -0.002 0.000 0.268 165 V C 0.584 176.649 176.094 -0.048 0.000 1.046 165 V CA -0.077 62.211 62.300 -0.020 0.000 0.970 165 V CB 0.471 32.160 31.823 -0.223 0.000 1.001 165 V HN 0.106 nan 8.190 nan 0.000 0.476 166 K N 3.624 123.993 120.400 -0.052 0.000 2.109 166 K HA 0.513 4.832 4.320 -0.002 0.000 0.243 166 K C -0.015 176.548 176.600 -0.063 0.000 1.006 166 K CA -0.938 55.312 56.287 -0.062 0.000 0.917 166 K CB 1.056 33.508 32.500 -0.080 0.000 1.081 166 K HN 0.448 nan 8.250 nan 0.000 0.468 167 L N 1.482 122.669 121.223 -0.061 0.000 2.667 167 L HA -0.203 4.136 4.340 -0.002 0.000 0.296 167 L C 0.979 177.807 176.870 -0.069 0.000 1.252 167 L CA 1.549 56.350 54.840 -0.064 0.000 0.891 167 L CB -0.269 41.749 42.059 -0.068 0.000 1.141 167 L HN 1.085 nan 8.230 nan 0.000 0.501 168 G N 2.657 111.414 108.800 -0.072 0.000 2.148 168 G HA2 -0.212 3.747 3.960 -0.002 0.000 0.254 168 G HA3 -0.212 3.747 3.960 -0.002 0.000 0.254 168 G C 0.839 175.715 174.900 -0.039 0.000 0.981 168 G CA 0.311 45.361 45.100 -0.084 0.000 0.670 168 G HN 1.778 nan 8.290 nan 0.000 0.528 169 G N -1.258 107.558 108.800 0.026 0.000 2.272 169 G HA2 -0.225 3.734 3.960 -0.002 0.000 0.280 169 G HA3 -0.225 3.734 3.960 -0.002 0.000 0.280 169 G C 0.292 175.233 174.900 0.069 0.000 1.067 169 G CA 0.864 46.051 45.100 0.145 0.000 0.902 169 G HN 0.819 nan 8.290 nan 0.000 0.500 170 R N -0.959 119.501 120.500 -0.067 0.000 2.540 170 R HA 0.698 5.037 4.340 -0.002 0.000 0.287 170 R C -0.818 175.348 176.300 -0.224 0.000 0.980 170 R CA -0.754 55.240 56.100 -0.177 0.000 0.966 170 R CB 1.632 31.826 30.300 -0.176 0.000 1.106 170 R HN 0.453 nan 8.270 nan 0.000 0.480 171 Y N -0.271 119.684 120.300 -0.576 0.000 2.442 171 Y HA 0.312 4.861 4.550 -0.002 0.000 0.330 171 Y C -1.397 174.300 175.900 -0.339 0.000 1.100 171 Y CA -0.283 57.528 58.100 -0.482 0.000 1.034 171 Y CB 2.215 40.307 38.460 -0.612 0.000 1.285 171 Y HN 0.497 nan 8.280 nan 0.000 0.440 172 T N 7.696 121.655 114.554 -0.993 0.000 2.886 172 T HA 0.413 4.762 4.350 -0.002 0.000 0.292 172 T C -2.948 171.256 174.700 -0.826 0.000 1.012 172 T CA -1.515 60.195 62.100 -0.649 0.000 0.982 172 T CB 1.935 70.593 68.868 -0.350 0.000 1.018 172 T HN 0.356 nan 8.240 nan 0.000 0.451 173 P HA 0.222 nan 4.420 nan 0.000 0.268 173 P C 0.411 177.611 177.300 -0.168 0.000 1.204 173 P CA -0.072 62.919 63.100 -0.183 0.000 0.768 173 P CB 0.520 32.229 31.700 0.014 0.000 0.842 174 M N 2.518 122.047 119.600 -0.118 0.000 2.492 174 M HA -0.018 4.461 4.480 -0.002 0.000 0.255 174 M C 0.499 176.775 176.300 -0.039 0.000 1.139 174 M CA 0.929 56.178 55.300 -0.085 0.000 1.096 174 M CB 0.332 32.889 32.600 -0.071 0.000 1.360 174 M HN 0.269 nan 8.290 nan 0.000 0.480 175 D N -0.667 119.724 120.400 -0.015 0.000 2.433 175 D HA 0.103 4.742 4.640 -0.002 0.000 0.211 175 D C 0.080 176.379 176.300 -0.002 0.000 1.114 175 D CA -0.072 53.926 54.000 -0.003 0.000 0.837 175 D CB -0.175 40.632 40.800 0.011 0.000 0.984 175 D HN 0.413 nan 8.370 nan 0.000 0.505 176 c N -1.013 117.583 118.600 -0.006 0.000 3.312 176 c HA 0.677 5.246 4.570 -0.002 0.000 0.332 176 c C -1.284 172.797 174.090 -0.015 0.000 1.340 176 c CA -1.181 55.145 56.329 -0.005 0.000 1.265 176 c CB 0.945 43.460 42.510 0.008 0.000 1.563 176 c HN 0.021 nan 8.230 nan 0.000 0.471 177 I N 2.899 123.457 120.570 -0.021 0.000 2.321 177 I HA 0.469 4.638 4.170 -0.002 0.000 0.291 177 I C 0.628 176.720 176.117 -0.041 0.000 0.998 177 I CA 0.468 61.750 61.300 -0.031 0.000 1.227 177 I CB 1.236 39.214 38.000 -0.037 0.000 1.368 177 I HN 0.911 nan 8.210 nan 0.000 0.466 178 S N 8.464 124.141 115.700 -0.038 0.000 2.480 178 S HA 0.500 4.969 4.470 -0.002 0.000 0.286 178 S C -1.163 173.340 174.600 -0.162 0.000 1.180 178 S CA -1.170 56.986 58.200 -0.074 0.000 1.075 178 S CB 1.197 64.412 63.200 0.025 0.000 0.996 178 S HN 0.518 nan 8.310 nan 0.000 0.487 179 P HA 0.048 nan 4.420 nan 0.000 0.236 179 P C -0.500 176.580 177.300 -0.367 0.000 1.177 179 P CA 0.440 63.311 63.100 -0.382 0.000 0.773 179 P CB -0.062 31.376 31.700 -0.437 0.000 0.878 180 H N 1.392 120.486 119.070 0.041 0.000 2.741 180 H HA 0.309 4.864 4.556 -0.002 0.000 0.282 180 H C 0.150 175.552 175.328 0.122 0.000 1.122 180 H CA -0.388 55.696 56.048 0.061 0.000 1.293 180 H CB 0.465 30.257 29.762 0.050 0.000 1.415 180 H HN 0.098 nan 8.280 nan 0.000 0.472 181 K N 3.399 123.920 120.400 0.202 0.000 2.206 181 K HA 0.287 4.605 4.320 -0.002 0.000 0.268 181 K C -0.355 176.449 176.600 0.340 0.000 1.111 181 K CA -0.403 56.053 56.287 0.281 0.000 0.955 181 K CB 0.933 33.540 32.500 0.178 0.000 1.406 181 K HN 0.222 nan 8.250 nan 0.000 0.427 182 V N 2.018 122.145 119.914 0.355 0.000 2.439 182 V HA 0.408 4.527 4.120 -0.002 0.000 0.282 182 V C 0.158 176.254 176.094 0.003 0.000 1.039 182 V CA -0.968 61.423 62.300 0.151 0.000 0.913 182 V CB 1.346 33.265 31.823 0.160 0.000 0.983 182 V HN 0.700 nan 8.190 nan 0.000 0.460 183 A N 6.319 128.803 122.820 -0.560 0.000 2.258 183 A HA 0.801 5.120 4.320 -0.002 0.000 0.316 183 A C -0.513 176.897 177.584 -0.290 0.000 1.279 183 A CA -0.475 51.081 52.037 -0.803 0.000 0.876 183 A CB 0.260 18.350 19.000 -1.517 0.000 1.170 183 A HN 0.804 nan 8.150 nan 0.000 0.520 184 I N 4.310 124.881 120.570 0.002 0.000 2.312 184 I HA 0.256 4.424 4.170 -0.002 0.000 0.290 184 I C -0.557 175.598 176.117 0.064 0.000 1.008 184 I CA -0.381 60.954 61.300 0.057 0.000 1.226 184 I CB 0.974 39.107 38.000 0.221 0.000 1.371 184 I HN 0.412 nan 8.210 nan 0.000 0.468 185 I N 7.656 128.211 120.570 -0.024 0.000 2.336 185 I HA 0.428 4.597 4.170 -0.002 0.000 0.292 185 I C -0.007 176.149 176.117 0.065 0.000 0.991 185 I CA -0.465 60.867 61.300 0.053 0.000 1.227 185 I CB 1.330 39.378 38.000 0.080 0.000 1.366 185 I HN 0.439 nan 8.210 nan 0.000 0.466 186 I N 8.061 128.643 120.570 0.020 0.000 2.410 186 I HA 0.302 4.470 4.170 -0.002 0.000 0.286 186 I C -2.272 173.920 176.117 0.125 0.000 1.009 186 I CA -1.894 59.397 61.300 -0.016 0.000 1.111 186 I CB 2.436 40.275 38.000 -0.268 0.000 1.262 186 I HN 0.266 nan 8.210 nan 0.000 0.443 187 P HA 0.213 nan 4.420 nan 0.000 0.275 187 P C -1.148 176.404 177.300 0.420 0.000 1.227 187 P CA 0.083 63.354 63.100 0.285 0.000 0.781 187 P CB 1.125 33.008 31.700 0.307 0.000 0.906 188 F N 2.511 122.625 119.950 0.273 0.000 2.654 188 F HA 0.640 5.166 4.527 -0.002 0.000 0.308 188 F C -1.071 174.914 175.800 0.308 0.000 1.108 188 F CA -0.824 57.310 58.000 0.224 0.000 0.957 188 F CB 2.231 41.274 39.000 0.073 0.000 1.309 188 F HN 0.352 nan 8.300 nan 0.000 0.446 189 R N 4.245 124.444 120.500 -0.501 0.000 4.264 189 R HA 0.196 4.535 4.340 -0.002 0.000 0.269 189 R C -1.354 174.554 176.300 -0.653 0.000 1.051 189 R CA -0.253 55.658 56.100 -0.316 0.000 1.332 189 R CB 0.330 30.737 30.300 0.178 0.000 1.251 189 R HN 0.956 nan 8.270 nan 0.000 0.538 190 N N 2.958 121.326 118.700 -0.553 0.000 2.725 190 N HA -0.200 4.539 4.740 -0.002 0.000 0.251 190 N C -0.531 174.659 175.510 -0.533 0.000 1.031 190 N CA 0.526 53.344 53.050 -0.386 0.000 0.720 190 N CB -0.175 38.180 38.487 -0.219 0.000 0.930 190 N HN 0.516 nan 8.380 nan 0.000 0.543 191 R N 0.558 120.555 120.500 -0.839 0.000 2.734 191 R HA 0.103 4.442 4.340 -0.002 0.000 0.395 191 R C 1.050 177.294 176.300 -0.093 0.000 1.096 191 R CA -0.209 55.554 56.100 -0.563 0.000 1.071 191 R CB 0.602 30.554 30.300 -0.580 0.000 1.348 191 R HN 0.321 nan 8.270 nan 0.000 0.600 192 Q N 1.159 120.991 119.800 0.053 0.000 2.061 192 Q HA -0.140 4.199 4.340 -0.002 0.000 0.204 192 Q C 1.345 177.392 176.000 0.078 0.000 0.984 192 Q CA 1.846 57.761 55.803 0.185 0.000 0.846 192 Q CB 0.332 29.147 28.738 0.130 0.000 0.902 192 Q HN 0.147 nan 8.270 nan 0.000 0.421 193 E N -0.618 119.581 120.200 -0.001 0.000 2.110 193 E HA -0.188 4.161 4.350 -0.002 0.000 0.193 193 E C 1.998 178.739 176.600 0.235 0.000 0.988 193 E CA 1.180 57.604 56.400 0.041 0.000 0.804 193 E CB -0.359 29.358 29.700 0.028 0.000 0.745 193 E HN 0.540 nan 8.360 nan 0.000 0.458 194 H N 0.696 119.843 119.070 0.127 0.000 2.353 194 H HA -0.020 4.535 4.556 -0.002 0.000 0.300 194 H C 2.252 177.730 175.328 0.250 0.000 1.090 194 H CA 0.626 56.778 56.048 0.173 0.000 1.327 194 H CB -0.607 29.165 29.762 0.017 0.000 1.383 194 H HN 0.090 nan 8.280 nan 0.000 0.508 195 L N 0.574 121.981 121.223 0.305 0.000 2.042 195 L HA -0.237 4.102 4.340 -0.002 0.000 0.210 195 L C 2.146 179.137 176.870 0.200 0.000 1.076 195 L CA 1.530 56.482 54.840 0.187 0.000 0.749 195 L CB -0.170 41.894 42.059 0.007 0.000 0.893 195 L HN 0.229 nan 8.230 nan 0.000 0.432 196 K N -0.906 119.569 120.400 0.126 0.000 2.020 196 K HA -0.248 4.071 4.320 -0.002 0.000 0.212 196 K C 1.939 178.641 176.600 0.170 0.000 1.050 196 K CA 2.150 58.473 56.287 0.061 0.000 0.929 196 K CB -0.429 32.017 32.500 -0.090 0.000 0.714 196 K HN 0.293 nan 8.250 nan 0.000 0.443 197 Y N -1.091 119.370 120.300 0.268 0.000 2.224 197 Y HA -0.269 4.279 4.550 -0.002 0.000 0.289 197 Y C 2.334 178.523 175.900 0.482 0.000 1.146 197 Y CA 1.110 59.451 58.100 0.402 0.000 1.182 197 Y CB -0.246 38.513 38.460 0.498 0.000 0.983 197 Y HN 0.270 nan 8.280 nan 0.000 0.524 198 W N 0.678 122.207 121.300 0.381 0.000 2.333 198 W HA -0.244 4.415 4.660 -0.002 0.000 0.316 198 W C 1.879 178.486 176.519 0.147 0.000 1.215 198 W CA 1.892 59.382 57.345 0.241 0.000 1.278 198 W CB -0.475 29.061 29.460 0.127 0.000 1.154 198 W HN -0.042 nan 8.180 nan 0.000 0.486 199 L N -0.728 120.808 121.223 0.522 0.000 2.012 199 L HA -0.283 4.056 4.340 -0.002 0.000 0.210 199 L C 2.461 179.465 176.870 0.223 0.000 1.073 199 L CA 1.828 56.889 54.840 0.368 0.000 0.748 199 L CB -1.509 40.768 42.059 0.363 0.000 0.891 199 L HN 0.104 nan 8.230 nan 0.000 0.431 200 Y N -0.265 120.076 120.300 0.068 0.000 2.151 200 Y HA -0.339 4.210 4.550 -0.002 0.000 0.284 200 Y C 2.268 178.042 175.900 -0.211 0.000 1.166 200 Y CA 1.680 59.720 58.100 -0.100 0.000 1.163 200 Y CB -0.475 37.857 38.460 -0.213 0.000 0.974 200 Y HN 0.082 nan 8.280 nan 0.000 0.511 201 Y N -1.811 118.393 120.300 -0.160 0.000 2.301 201 Y HA -0.088 4.461 4.550 -0.002 0.000 0.295 201 Y C 2.282 177.907 175.900 -0.459 0.000 1.119 201 Y CA 0.254 58.132 58.100 -0.371 0.000 1.162 201 Y CB -0.060 38.276 38.460 -0.207 0.000 1.046 201 Y HN 0.055 nan 8.280 nan 0.000 0.538 202 L N -0.542 120.393 121.223 -0.481 0.000 2.109 202 L HA -0.198 4.140 4.340 -0.002 0.000 0.207 202 L C 2.219 178.745 176.870 -0.573 0.000 1.086 202 L CA 1.722 56.088 54.840 -0.790 0.000 0.760 202 L CB -1.292 39.780 42.059 -1.645 0.000 0.910 202 L HN 0.386 nan 8.230 nan 0.000 0.437 203 H N 0.176 119.054 119.070 -0.319 0.000 2.290 203 H HA -0.106 4.449 4.556 -0.002 0.000 0.298 203 H C -0.305 174.889 175.328 -0.223 0.000 1.087 203 H CA 1.782 57.726 56.048 -0.172 0.000 1.291 203 H CB -1.447 28.299 29.762 -0.026 0.000 1.369 203 H HN 0.240 nan 8.280 nan 0.000 0.492 204 P HA -0.099 nan 4.420 nan 0.000 0.217 204 P C 1.846 179.028 177.300 -0.196 0.000 1.150 204 P CA 1.083 64.090 63.100 -0.155 0.000 0.832 204 P CB -0.082 31.509 31.700 -0.181 0.000 0.787 205 I N -1.324 119.092 120.570 -0.256 0.000 2.142 205 I HA -0.229 3.940 4.170 -0.002 0.000 0.240 205 I C 2.252 178.185 176.117 -0.307 0.000 1.078 205 I CA 1.381 62.511 61.300 -0.283 0.000 1.343 205 I CB -0.650 37.130 38.000 -0.365 0.000 1.046 205 I HN -0.115 nan 8.210 nan 0.000 0.405 206 L N -0.069 120.902 121.223 -0.419 0.000 2.042 206 L HA -0.273 4.066 4.340 -0.002 0.000 0.210 206 L C 2.635 179.368 176.870 -0.228 0.000 1.076 206 L CA 1.511 56.070 54.840 -0.469 0.000 0.749 206 L CB -0.716 40.747 42.059 -0.993 0.000 0.893 206 L HN 0.307 nan 8.230 nan 0.000 0.432 207 Q N -0.272 119.394 119.800 -0.223 0.000 2.061 207 Q HA -0.211 4.127 4.340 -0.002 0.000 0.204 207 Q C 2.404 178.337 176.000 -0.111 0.000 0.984 207 Q CA 1.542 57.154 55.803 -0.318 0.000 0.846 207 Q CB -0.078 28.358 28.738 -0.504 0.000 0.902 207 Q HN 0.385 nan 8.270 nan 0.000 0.421 208 R N 0.286 120.715 120.500 -0.119 0.000 2.193 208 R HA -0.122 4.217 4.340 -0.002 0.000 0.229 208 R C 1.691 177.963 176.300 -0.047 0.000 1.110 208 R CA 0.961 57.017 56.100 -0.073 0.000 0.988 208 R CB 0.006 30.247 30.300 -0.099 0.000 0.871 208 R HN 0.421 nan 8.270 nan 0.000 0.458 209 Q N 0.487 120.256 119.800 -0.053 0.000 2.415 209 Q HA -0.019 4.320 4.340 -0.002 0.000 0.206 209 Q C -0.340 175.705 176.000 0.076 0.000 0.946 209 Q CA 0.040 55.834 55.803 -0.015 0.000 0.951 209 Q CB 0.354 29.068 28.738 -0.040 0.000 1.026 209 Q HN 0.262 nan 8.270 nan 0.000 0.510 210 Q N 0.472 120.344 119.800 0.120 0.000 2.439 210 Q HA -0.194 4.145 4.340 -0.002 0.000 0.325 210 Q C -0.993 175.165 176.000 0.263 0.000 1.372 210 Q CA 0.388 56.314 55.803 0.204 0.000 0.909 210 Q CB -1.780 27.038 28.738 0.135 0.000 1.167 210 Q HN 0.422 nan 8.270 nan 0.000 0.418 211 L N -0.047 121.386 121.223 0.351 0.000 2.331 211 L HA 0.456 4.795 4.340 -0.002 0.000 0.275 211 L C 0.390 177.565 176.870 0.508 0.000 1.022 211 L CA -0.914 54.167 54.840 0.403 0.000 0.812 211 L CB 1.117 43.385 42.059 0.349 0.000 1.257 211 L HN -0.014 nan 8.230 nan 0.000 0.435 212 D N 2.070 122.682 120.400 0.353 0.000 2.479 212 D HA 0.250 4.889 4.640 -0.002 0.000 0.218 212 D C -0.941 175.542 176.300 0.305 0.000 1.131 212 D CA -0.100 54.027 54.000 0.212 0.000 0.916 212 D CB 0.087 40.972 40.800 0.141 0.000 1.022 212 D HN 0.315 nan 8.370 nan 0.000 0.515 213 Y N 0.706 121.151 120.300 0.243 0.000 2.662 213 Y HA 0.888 5.436 4.550 -0.002 0.000 0.335 213 Y C -0.183 175.881 175.900 0.273 0.000 1.066 213 Y CA -1.394 56.872 58.100 0.277 0.000 1.116 213 Y CB 1.224 39.820 38.460 0.228 0.000 1.308 213 Y HN 0.184 nan 8.280 nan 0.000 0.502 214 G N 1.209 110.294 108.800 0.476 0.000 2.706 214 G HA2 0.595 4.554 3.960 -0.002 0.000 0.297 214 G HA3 0.595 4.554 3.960 -0.002 0.000 0.297 214 G C -2.106 172.946 174.900 0.254 0.000 1.403 214 G CA -0.960 44.316 45.100 0.293 0.000 0.954 214 G HN 0.543 nan 8.290 nan 0.000 0.500 215 I N 1.151 121.745 120.570 0.038 0.000 2.354 215 I HA 0.403 4.572 4.170 -0.002 0.000 0.292 215 I C -1.160 174.760 176.117 -0.328 0.000 0.989 215 I CA -1.376 59.940 61.300 0.026 0.000 1.188 215 I CB 0.959 39.074 38.000 0.191 0.000 1.342 215 I HN 0.371 nan 8.210 nan 0.000 0.457 216 Y N 4.733 125.048 120.300 0.025 0.000 2.331 216 Y HA 0.449 4.998 4.550 -0.002 0.000 0.334 216 Y C 0.064 175.948 175.900 -0.028 0.000 0.960 216 Y CA -0.915 57.201 58.100 0.027 0.000 1.130 216 Y CB 2.055 40.516 38.460 0.003 0.000 1.164 216 Y HN 0.199 nan 8.280 nan 0.000 0.458 217 V N 5.822 125.785 119.914 0.082 0.000 2.318 217 V HA 0.280 4.399 4.120 -0.002 0.000 0.271 217 V C -0.281 175.847 176.094 0.056 0.000 1.030 217 V CA -0.638 61.633 62.300 -0.049 0.000 0.844 217 V CB 0.626 32.281 31.823 -0.281 0.000 1.015 217 V HN 0.502 nan 8.190 nan 0.000 0.460 218 I N 4.466 125.106 120.570 0.116 0.000 2.269 218 I HA 0.255 4.424 4.170 -0.002 0.000 0.293 218 I C 0.380 176.624 176.117 0.211 0.000 1.106 218 I CA -0.274 61.108 61.300 0.137 0.000 1.248 218 I CB 0.140 38.198 38.000 0.098 0.000 1.444 218 I HN 0.531 nan 8.210 nan 0.000 0.497 219 N N 5.449 124.282 118.700 0.221 0.000 2.430 219 N HA 0.049 4.787 4.740 -0.002 0.000 0.265 219 N C -0.147 175.512 175.510 0.248 0.000 1.100 219 N CA -0.107 53.152 53.050 0.349 0.000 0.961 219 N CB 0.828 39.508 38.487 0.322 0.000 1.075 219 N HN 0.531 nan 8.380 nan 0.000 0.478 220 Q N 3.014 122.966 119.800 0.254 0.000 2.307 220 Q HA 0.437 4.776 4.340 -0.002 0.000 0.259 220 Q C -0.613 175.500 176.000 0.188 0.000 0.998 220 Q CA -0.780 55.122 55.803 0.166 0.000 0.923 220 Q CB 0.572 29.369 28.738 0.097 0.000 1.196 220 Q HN 0.728 nan 8.270 nan 0.000 0.416 221 A N 3.549 126.465 122.820 0.160 0.000 2.332 221 A HA 0.709 5.028 4.320 -0.002 0.000 0.258 221 A C 0.646 178.312 177.584 0.137 0.000 1.087 221 A CA 0.515 52.640 52.037 0.147 0.000 0.802 221 A CB 0.032 19.111 19.000 0.131 0.000 1.042 221 A HN 1.214 nan 8.150 nan 0.000 0.489 222 G N 0.173 109.043 108.800 0.118 0.000 2.693 222 G HA2 -0.090 3.869 3.960 -0.002 0.000 0.226 222 G HA3 -0.090 3.869 3.960 -0.002 0.000 0.226 222 G C -0.190 174.778 174.900 0.112 0.000 1.354 222 G CA 0.190 45.352 45.100 0.104 0.000 0.873 222 G HN 1.010 nan 8.290 nan 0.000 0.562 223 E N -0.306 119.952 120.200 0.098 0.000 3.029 223 E HA 0.293 4.642 4.350 -0.002 0.000 0.196 223 E C 0.356 177.017 176.600 0.102 0.000 0.973 223 E CA 0.183 56.643 56.400 0.100 0.000 1.242 223 E CB 0.768 30.510 29.700 0.071 0.000 1.056 223 E HN 0.439 nan 8.360 nan 0.000 0.469 224 S N 1.026 116.791 115.700 0.109 0.000 2.661 224 S HA 0.294 4.763 4.470 -0.002 0.000 0.265 224 S C 0.461 175.168 174.600 0.178 0.000 1.225 224 S CA -0.715 57.537 58.200 0.085 0.000 0.986 224 S CB 0.618 63.828 63.200 0.015 0.000 1.008 224 S HN 0.152 nan 8.310 nan 0.000 0.565 225 M N 1.749 121.452 119.600 0.172 0.000 2.226 225 M HA 0.072 4.551 4.480 -0.002 0.000 0.352 225 M C -0.464 176.144 176.300 0.512 0.000 1.226 225 M CA -0.078 55.417 55.300 0.325 0.000 0.943 225 M CB -0.681 32.110 32.600 0.318 0.000 1.805 225 M HN 0.502 nan 8.290 nan 0.000 0.465 226 F N 3.893 124.016 119.950 0.289 0.000 2.506 226 F HA 0.199 4.724 4.527 -0.002 0.000 0.351 226 F C 0.485 176.398 175.800 0.188 0.000 1.136 226 F CA 0.249 58.383 58.000 0.223 0.000 1.298 226 F CB 0.304 39.392 39.000 0.147 0.000 1.145 226 F HN 0.662 nan 8.300 nan 0.000 0.593 227 N N 4.413 122.760 118.700 -0.588 0.000 2.690 227 N HA 0.194 4.933 4.740 -0.002 0.000 0.255 227 N C 0.872 176.026 175.510 -0.593 0.000 1.195 227 N CA -0.504 52.205 53.050 -0.568 0.000 0.790 227 N CB 0.467 38.366 38.487 -0.981 0.000 1.216 227 N HN 0.734 nan 8.380 nan 0.000 0.528 228 R N 2.153 122.483 120.500 -0.283 0.000 2.115 228 R HA -0.215 4.124 4.340 -0.002 0.000 0.239 228 R C 1.786 178.022 176.300 -0.108 0.000 1.133 228 R CA 2.440 58.500 56.100 -0.068 0.000 0.935 228 R CB -0.204 30.177 30.300 0.134 0.000 0.853 228 R HN 0.580 nan 8.270 nan 0.000 0.433 229 A N 0.803 123.535 122.820 -0.146 0.000 1.902 229 A HA -0.215 4.104 4.320 -0.002 0.000 0.217 229 A C 2.117 179.677 177.584 -0.041 0.000 1.181 229 A CA 1.781 53.763 52.037 -0.092 0.000 0.623 229 A CB -0.526 18.369 19.000 -0.175 0.000 0.818 229 A HN 0.456 nan 8.150 nan 0.000 0.443 230 K N -0.958 119.340 120.400 -0.171 0.000 2.097 230 K HA -0.102 4.216 4.320 -0.002 0.000 0.206 230 K C 1.737 178.259 176.600 -0.129 0.000 1.049 230 K CA 1.085 57.277 56.287 -0.158 0.000 0.933 230 K CB -0.217 32.114 32.500 -0.282 0.000 0.717 230 K HN 0.278 nan 8.250 nan 0.000 0.442 231 L N 1.392 122.518 121.223 -0.162 0.000 2.046 231 L HA -0.151 4.188 4.340 -0.002 0.000 0.208 231 L C 2.046 178.921 176.870 0.008 0.000 1.077 231 L CA 1.518 56.294 54.840 -0.107 0.000 0.747 231 L CB -0.700 41.280 42.059 -0.131 0.000 0.896 231 L HN 0.261 nan 8.230 nan 0.000 0.432 232 L N -1.126 120.154 121.223 0.094 0.000 2.056 232 L HA -0.191 4.148 4.340 -0.002 0.000 0.207 232 L C 2.278 179.255 176.870 0.180 0.000 1.078 232 L CA 0.838 55.828 54.840 0.250 0.000 0.749 232 L CB -0.660 41.605 42.059 0.343 0.000 0.901 232 L HN 0.318 nan 8.230 nan 0.000 0.433 233 N N 0.103 118.858 118.700 0.091 0.000 2.120 233 N HA -0.148 4.591 4.740 -0.002 0.000 0.188 233 N C 1.932 177.460 175.510 0.031 0.000 1.024 233 N CA 1.201 54.297 53.050 0.077 0.000 0.852 233 N CB -0.458 38.062 38.487 0.055 0.000 1.003 233 N HN 0.085 nan 8.380 nan 0.000 0.424 234 V N 0.966 120.809 119.914 -0.117 0.000 2.287 234 V HA -0.198 3.921 4.120 -0.002 0.000 0.248 234 V C 2.441 178.441 176.094 -0.157 0.000 1.053 234 V CA 2.093 64.186 62.300 -0.346 0.000 1.027 234 V CB -1.284 30.202 31.823 -0.561 0.000 0.646 234 V HN 0.366 nan 8.190 nan 0.000 0.447 235 G N -1.015 107.759 108.800 -0.043 0.000 2.442 235 G HA2 -0.336 3.623 3.960 -0.002 0.000 0.219 235 G HA3 -0.336 3.623 3.960 -0.002 0.000 0.219 235 G C 1.538 176.380 174.900 -0.096 0.000 1.141 235 G CA 1.084 46.169 45.100 -0.025 0.000 0.763 235 G HN 0.525 nan 8.290 nan 0.000 0.554 236 F N 1.173 120.973 119.950 -0.249 0.000 2.075 236 F HA 0.077 4.603 4.527 -0.001 0.000 0.297 236 F C 2.649 178.265 175.800 -0.307 0.000 1.113 236 F CA 1.909 59.587 58.000 -0.536 0.000 1.218 236 F CB -0.087 38.316 39.000 -0.995 0.000 0.984 236 F HN 0.003 nan 8.300 nan 0.000 0.472 237 K N -0.068 120.288 120.400 -0.073 0.000 2.057 237 K HA -0.146 4.173 4.320 -0.002 0.000 0.206 237 K C 2.011 178.571 176.600 -0.067 0.000 1.050 237 K CA 1.449 57.708 56.287 -0.047 0.000 0.935 237 K CB -0.164 32.455 32.500 0.199 0.000 0.715 237 K HN 0.264 nan 8.250 nan 0.000 0.439 238 E N 0.360 120.526 120.200 -0.056 0.000 2.106 238 E HA -0.128 4.221 4.350 -0.002 0.000 0.192 238 E C 1.933 178.458 176.600 -0.125 0.000 0.984 238 E CA 0.924 57.310 56.400 -0.024 0.000 0.806 238 E CB -0.152 29.557 29.700 0.015 0.000 0.750 238 E HN 0.274 nan 8.360 nan 0.000 0.458 239 A N 1.304 123.909 122.820 -0.357 0.000 1.933 239 A HA -0.122 4.197 4.320 -0.002 0.000 0.218 239 A C 2.346 179.925 177.584 -0.008 0.000 1.175 239 A CA 0.962 52.658 52.037 -0.568 0.000 0.628 239 A CB -0.709 17.774 19.000 -0.861 0.000 0.814 239 A HN 0.189 nan 8.150 nan 0.000 0.444 240 L N -0.823 120.373 121.223 -0.045 0.000 2.265 240 L HA -0.178 4.160 4.340 -0.002 0.000 0.215 240 L C 2.313 179.205 176.870 0.037 0.000 1.117 240 L CA 1.308 56.158 54.840 0.017 0.000 0.782 240 L CB -0.335 41.626 42.059 -0.164 0.000 0.914 240 L HN 0.387 nan 8.230 nan 0.000 0.441 241 K N -0.400 120.022 120.400 0.036 0.000 2.283 241 K HA -0.138 4.181 4.320 -0.002 0.000 0.202 241 K C 1.205 177.862 176.600 0.095 0.000 1.048 241 K CA 1.001 57.324 56.287 0.060 0.000 0.948 241 K CB 0.027 32.568 32.500 0.069 0.000 0.742 241 K HN 0.242 nan 8.250 nan 0.000 0.458 242 D N -1.389 119.105 120.400 0.158 0.000 2.259 242 D HA 0.031 4.670 4.640 -0.002 0.000 0.216 242 D C -0.369 176.044 176.300 0.187 0.000 0.961 242 D CA 0.894 55.016 54.000 0.202 0.000 0.878 242 D CB 0.354 41.371 40.800 0.361 0.000 1.009 242 D HN -0.011 nan 8.370 nan 0.000 0.490 243 Y N 0.043 120.275 120.300 -0.114 0.000 2.656 243 Y HA 0.152 4.701 4.550 -0.002 0.000 0.334 243 Y C -1.402 174.283 175.900 -0.357 0.000 1.179 243 Y CA -1.376 56.516 58.100 -0.347 0.000 1.050 243 Y CB 1.277 39.307 38.460 -0.717 0.000 1.308 243 Y HN -0.197 nan 8.280 nan 0.000 0.456 244 D N 2.015 122.051 120.400 -0.607 0.000 2.713 244 D HA 0.082 4.721 4.640 -0.002 0.000 0.229 244 D C -0.685 175.425 176.300 -0.317 0.000 1.136 244 D CA 0.018 53.789 54.000 -0.380 0.000 1.010 244 D CB -1.075 39.510 40.800 -0.360 0.000 1.084 244 D HN 0.327 nan 8.370 nan 0.000 0.495 245 Y N 1.426 121.681 120.300 -0.075 0.000 2.578 245 Y HA -0.026 4.523 4.550 -0.002 0.000 0.339 245 Y C 1.780 177.572 175.900 -0.179 0.000 1.231 245 Y CA -0.035 57.970 58.100 -0.159 0.000 1.461 245 Y CB 0.525 38.721 38.460 -0.440 0.000 1.323 245 Y HN 0.257 nan 8.280 nan 0.000 0.590 246 N N -0.275 118.428 118.700 0.004 0.000 2.159 246 N HA 0.126 4.865 4.740 -0.002 0.000 0.217 246 N C -0.872 174.691 175.510 0.088 0.000 1.223 246 N CA -0.159 52.940 53.050 0.082 0.000 0.896 246 N CB 0.481 39.014 38.487 0.076 0.000 1.064 246 N HN 0.395 nan 8.380 nan 0.000 0.518 247 c N 0.291 118.801 118.600 -0.151 0.000 2.783 247 c HA 0.761 5.330 4.570 -0.002 0.000 0.312 247 c C -1.984 171.794 174.090 -0.521 0.000 1.182 247 c CA -0.999 55.279 56.329 -0.086 0.000 1.432 247 c CB -0.088 42.444 42.510 0.036 0.000 1.933 247 c HN 0.245 nan 8.230 nan 0.000 0.473 248 F N 4.362 124.296 119.950 -0.028 0.000 2.518 248 F HA 0.585 5.111 4.527 -0.002 0.000 0.323 248 F C 0.019 175.549 175.800 -0.450 0.000 1.129 248 F CA -0.724 57.076 58.000 -0.334 0.000 0.920 248 F CB 1.965 40.685 39.000 -0.467 0.000 1.160 248 F HN 0.333 nan 8.300 nan 0.000 0.440 249 V N 4.164 123.875 119.914 -0.338 0.000 2.398 249 V HA 0.376 4.495 4.120 -0.002 0.000 0.286 249 V C -0.674 175.205 176.094 -0.357 0.000 1.026 249 V CA -0.807 61.369 62.300 -0.206 0.000 0.868 249 V CB 1.213 33.025 31.823 -0.017 0.000 0.982 249 V HN 0.480 nan 8.190 nan 0.000 0.443 250 F N 3.034 123.079 119.950 0.158 0.000 2.388 250 F HA 0.589 5.116 4.527 -0.001 0.000 0.358 250 F C 0.503 176.366 175.800 0.105 0.000 1.122 250 F CA -0.184 57.914 58.000 0.163 0.000 1.056 250 F CB 1.858 41.007 39.000 0.249 0.000 1.155 250 F HN 0.421 nan 8.300 nan 0.000 0.461 251 S N 2.743 118.588 115.700 0.241 0.000 2.594 251 S HA 0.365 4.833 4.470 -0.002 0.000 0.296 251 S C -0.849 173.852 174.600 0.168 0.000 1.124 251 S CA -0.939 57.397 58.200 0.228 0.000 1.011 251 S CB 0.573 63.999 63.200 0.377 0.000 1.016 251 S HN 0.482 nan 8.310 nan 0.000 0.485 252 D N 2.678 123.193 120.400 0.192 0.000 2.419 252 D HA -0.010 4.629 4.640 -0.002 0.000 0.236 252 D C 1.402 177.784 176.300 0.136 0.000 1.165 252 D CA -0.014 54.090 54.000 0.173 0.000 0.882 252 D CB 1.072 42.000 40.800 0.214 0.000 1.201 252 D HN 0.308 nan 8.370 nan 0.000 0.443 253 V N 1.418 121.376 119.914 0.075 0.000 2.759 253 V HA -0.206 3.913 4.120 -0.002 0.000 0.256 253 V C 0.916 177.118 176.094 0.179 0.000 1.080 253 V CA 1.923 64.235 62.300 0.019 0.000 1.101 253 V CB -0.293 31.586 31.823 0.093 0.000 0.698 253 V HN 0.539 nan 8.190 nan 0.000 0.477 254 D N -1.175 119.301 120.400 0.127 0.000 2.388 254 D HA 0.132 4.771 4.640 -0.002 0.000 0.221 254 D C 0.016 176.348 176.300 0.054 0.000 1.133 254 D CA -0.152 53.813 54.000 -0.059 0.000 0.831 254 D CB -0.032 40.546 40.800 -0.370 0.000 0.962 254 D HN 0.260 nan 8.370 nan 0.000 0.502 255 L N 1.364 122.755 121.223 0.281 0.000 2.313 255 L HA 0.452 4.791 4.340 -0.002 0.000 0.283 255 L C -0.616 176.418 176.870 0.273 0.000 1.013 255 L CA -0.811 54.196 54.840 0.279 0.000 0.816 255 L CB 1.585 43.822 42.059 0.296 0.000 1.236 255 L HN 0.035 nan 8.230 nan 0.000 0.419 256 I N 5.464 126.133 120.570 0.165 0.000 2.447 256 I HA 0.374 4.543 4.170 -0.002 0.000 0.287 256 I C -2.215 173.890 176.117 -0.021 0.000 1.023 256 I CA -2.432 58.875 61.300 0.011 0.000 1.083 256 I CB 1.905 39.877 38.000 -0.045 0.000 1.245 256 I HN 0.273 nan 8.210 nan 0.000 0.434 257 P HA 0.245 nan 4.420 nan 0.000 0.271 257 P C 0.132 177.370 177.300 -0.104 0.000 1.216 257 P CA -0.255 62.832 63.100 -0.021 0.000 0.776 257 P CB 1.166 32.881 31.700 0.026 0.000 0.881 258 M N 0.936 120.490 119.600 -0.078 0.000 2.495 258 M HA 0.100 4.579 4.480 -0.002 0.000 0.237 258 M C 0.646 176.894 176.300 -0.086 0.000 1.131 258 M CA 0.502 55.738 55.300 -0.107 0.000 1.032 258 M CB -0.020 32.523 32.600 -0.094 0.000 1.513 258 M HN 0.344 nan 8.290 nan 0.000 0.488 259 N N 0.696 119.363 118.700 -0.056 0.000 2.519 259 N HA 0.044 4.783 4.740 -0.002 0.000 0.291 259 N C -0.874 174.649 175.510 0.022 0.000 1.107 259 N CA -0.123 52.921 53.050 -0.010 0.000 0.904 259 N CB 1.280 39.759 38.487 -0.013 0.000 1.500 259 N HN 0.047 nan 8.380 nan 0.000 0.510 260 D N 1.521 121.928 120.400 0.011 0.000 2.392 260 D HA -0.082 4.557 4.640 -0.002 0.000 0.228 260 D C 0.640 176.924 176.300 -0.025 0.000 1.003 260 D CA 0.994 54.968 54.000 -0.043 0.000 0.917 260 D CB -0.137 40.599 40.800 -0.106 0.000 0.890 260 D HN 0.554 nan 8.370 nan 0.000 0.532 261 H N -0.576 118.487 119.070 -0.011 0.000 2.548 261 H HA 0.122 4.677 4.556 -0.002 0.000 0.268 261 H C 0.414 175.768 175.328 0.043 0.000 0.975 261 H CA 0.380 56.437 56.048 0.015 0.000 1.195 261 H CB -0.119 29.645 29.762 0.005 0.000 1.397 261 H HN 0.009 nan 8.280 nan 0.000 0.572 262 N N 1.660 120.448 118.700 0.147 0.000 2.819 262 N HA -0.042 4.697 4.740 -0.002 0.000 0.284 262 N C -0.820 174.814 175.510 0.207 0.000 1.196 262 N CA 0.058 53.187 53.050 0.132 0.000 1.114 262 N CB -0.275 38.275 38.487 0.105 0.000 1.437 262 N HN 0.090 nan 8.380 nan 0.000 0.518 263 T N 3.417 118.094 114.554 0.205 0.000 2.867 263 T HA -0.046 4.302 4.350 -0.002 0.000 0.297 263 T C 0.340 175.215 174.700 0.290 0.000 0.989 263 T CA 0.302 62.536 62.100 0.223 0.000 1.159 263 T CB 0.071 69.038 68.868 0.165 0.000 0.928 263 T HN 0.218 nan 8.240 nan 0.000 0.538 264 Y N 5.096 125.397 120.300 0.001 0.000 2.724 264 Y HA 0.225 4.774 4.550 -0.001 0.000 0.354 264 Y C 1.278 177.181 175.900 0.004 0.000 1.270 264 Y CA -0.731 57.373 58.100 0.005 0.000 1.902 264 Y CB -0.710 37.716 38.460 -0.056 0.000 1.981 264 Y HN 0.569 nan 8.280 nan 0.000 0.428 265 R N -1.647 118.917 120.500 0.106 0.000 2.962 265 R HA 0.802 5.141 4.340 -0.002 0.000 0.256 265 R C -1.305 175.057 176.300 0.103 0.000 1.199 265 R CA -0.798 55.284 56.100 -0.030 0.000 1.012 265 R CB 0.502 30.539 30.300 -0.439 0.000 1.289 265 R HN 0.137 nan 8.270 nan 0.000 0.462 266 c N 0.096 118.691 118.600 -0.009 0.000 2.358 266 c HA 0.753 5.322 4.570 -0.002 0.000 0.354 266 c C -0.681 173.394 174.090 -0.024 0.000 1.183 266 c CA -0.275 56.163 56.329 0.182 0.000 2.150 266 c CB 0.267 42.886 42.510 0.182 0.000 2.361 266 c HN 0.551 nan 8.230 nan 0.000 0.535 267 F N -0.256 119.740 119.950 0.077 0.000 2.764 267 F HA 0.368 4.894 4.527 -0.002 0.000 0.347 267 F C 1.559 177.412 175.800 0.087 0.000 1.151 267 F CA -0.705 57.339 58.000 0.072 0.000 1.021 267 F CB 0.477 39.512 39.000 0.059 0.000 1.438 267 F HN 0.556 nan 8.300 nan 0.000 0.516 268 S N -1.051 114.812 115.700 0.272 0.000 2.469 268 S HA -0.018 4.451 4.470 -0.002 0.000 0.238 268 S C 0.239 174.935 174.600 0.160 0.000 0.998 268 S CA 0.748 59.052 58.200 0.174 0.000 0.957 268 S CB -0.334 62.948 63.200 0.136 0.000 0.764 268 S HN 0.505 nan 8.310 nan 0.000 0.514 269 Q N 0.823 120.738 119.800 0.191 0.000 2.397 269 Q HA 0.521 4.859 4.340 -0.002 0.000 0.275 269 Q C -3.132 172.971 176.000 0.172 0.000 1.090 269 Q CA -2.586 53.299 55.803 0.135 0.000 0.809 269 Q CB 1.561 30.349 28.738 0.083 0.000 1.362 269 Q HN 0.027 nan 8.270 nan 0.000 0.431 270 P HA -0.055 nan 4.420 nan 0.000 0.263 270 P C -0.462 176.991 177.300 0.255 0.000 1.168 270 P CA 0.351 63.593 63.100 0.237 0.000 0.759 270 P CB 0.469 32.261 31.700 0.154 0.000 0.782 271 R N 2.504 123.178 120.500 0.291 0.000 2.387 271 R HA 0.290 4.629 4.340 -0.002 0.000 0.314 271 R C -0.723 175.675 176.300 0.164 0.000 0.958 271 R CA -0.431 55.750 56.100 0.136 0.000 0.846 271 R CB 0.317 30.628 30.300 0.017 0.000 1.147 271 R HN 0.538 nan 8.270 nan 0.000 0.447 272 H N 5.307 124.386 119.070 0.016 0.000 2.594 272 H HA 0.230 4.786 4.556 -0.001 0.000 0.304 272 H C 0.306 175.523 175.328 -0.184 0.000 1.068 272 H CA -0.292 55.666 56.048 -0.149 0.000 1.308 272 H CB 1.035 30.777 29.762 -0.033 0.000 1.409 272 H HN 0.682 nan 8.280 nan 0.000 0.460 273 I N 2.949 123.221 120.570 -0.497 0.000 2.628 273 I HA -0.134 4.035 4.170 -0.002 0.000 0.255 273 I C 1.191 177.035 176.117 -0.454 0.000 1.119 273 I CA 0.456 61.487 61.300 -0.448 0.000 1.448 273 I CB 0.204 37.925 38.000 -0.465 0.000 1.133 273 I HN 0.490 nan 8.210 nan 0.000 0.438 274 S N 1.539 116.906 115.700 -0.555 0.000 4.087 274 S HA 0.164 4.633 4.470 -0.002 0.000 0.213 274 S C 1.172 175.607 174.600 -0.276 0.000 1.415 274 S CA -0.364 57.679 58.200 -0.262 0.000 0.893 274 S CB -0.148 63.023 63.200 -0.047 0.000 1.529 274 S HN 0.267 nan 8.310 nan 0.000 0.457 275 V N -0.980 118.793 119.914 -0.235 0.000 2.719 275 V HA 0.396 4.515 4.120 -0.002 0.000 0.252 275 V C 1.027 177.180 176.094 0.099 0.000 1.065 275 V CA 0.899 63.169 62.300 -0.049 0.000 1.086 275 V CB -0.859 30.938 31.823 -0.044 0.000 0.700 275 V HN 0.857 nan 8.190 nan 0.000 0.467 276 A N 0.832 123.709 122.820 0.095 0.000 2.978 276 A HA 0.753 5.072 4.320 -0.002 0.000 0.341 276 A C -0.137 177.651 177.584 0.339 0.000 1.105 276 A CA -0.520 51.636 52.037 0.199 0.000 0.819 276 A CB -0.091 18.952 19.000 0.071 0.000 1.080 276 A HN 0.447 nan 8.150 nan 0.000 0.476 277 M N 1.512 121.315 119.600 0.338 0.000 2.217 277 M HA 0.135 4.613 4.480 -0.002 0.000 0.354 277 M C 1.080 177.507 176.300 0.212 0.000 1.225 277 M CA -0.375 55.093 55.300 0.281 0.000 1.137 277 M CB 0.819 33.554 32.600 0.225 0.000 1.576 277 M HN 0.705 nan 8.290 nan 0.000 0.461 278 D N 2.164 122.650 120.400 0.143 0.000 2.182 278 D HA -0.233 4.406 4.640 -0.002 0.000 0.201 278 D C 1.506 177.681 176.300 -0.208 0.000 0.986 278 D CA 1.423 55.320 54.000 -0.172 0.000 0.847 278 D CB -0.404 40.330 40.800 -0.111 0.000 0.942 278 D HN 0.656 nan 8.370 nan 0.000 0.467 279 K N -0.162 120.111 120.400 -0.211 0.000 2.360 279 K HA -0.129 4.190 4.320 -0.002 0.000 0.201 279 K C 0.445 176.710 176.600 -0.559 0.000 1.046 279 K CA 0.761 56.794 56.287 -0.423 0.000 0.940 279 K CB -0.267 31.840 32.500 -0.654 0.000 0.748 279 K HN 0.290 nan 8.250 nan 0.000 0.465 280 F N -0.116 119.770 119.950 -0.106 0.000 2.764 280 F HA 0.268 4.794 4.527 -0.001 0.000 0.310 280 F C 0.850 176.587 175.800 -0.106 0.000 1.124 280 F CA -0.175 57.761 58.000 -0.106 0.000 1.252 280 F CB 1.362 40.294 39.000 -0.113 0.000 1.010 280 F HN 0.144 nan 8.300 nan 0.000 0.518 281 G N 0.463 109.215 108.800 -0.079 0.000 2.305 281 G HA2 -0.360 3.599 3.960 -0.002 0.000 0.287 281 G HA3 -0.360 3.599 3.960 -0.002 0.000 0.287 281 G C 0.465 175.298 174.900 -0.112 0.000 1.036 281 G CA 0.511 45.477 45.100 -0.223 0.000 0.887 281 G HN 0.631 nan 8.290 nan 0.000 0.505 282 F N -2.415 117.577 119.950 0.069 0.000 2.914 282 F HA -0.265 4.260 4.527 -0.002 0.000 0.304 282 F C 1.140 176.973 175.800 0.054 0.000 0.712 282 F CA 0.603 58.637 58.000 0.056 0.000 1.211 282 F CB -1.623 37.393 39.000 0.027 0.000 1.515 282 F HN 0.437 nan 8.300 nan 0.000 0.350 283 S N 0.453 116.282 115.700 0.215 0.000 2.621 283 S HA 0.717 5.186 4.470 -0.002 0.000 0.302 283 S C -0.097 174.527 174.600 0.041 0.000 1.093 283 S CA -0.690 57.576 58.200 0.110 0.000 1.017 283 S CB 2.012 65.248 63.200 0.059 0.000 1.077 283 S HN 0.189 nan 8.310 nan 0.000 0.517 284 L N 4.049 125.262 121.223 -0.017 0.000 2.367 284 L HA 0.261 4.600 4.340 -0.002 0.000 0.275 284 L C -1.034 175.649 176.870 -0.311 0.000 1.129 284 L CA -1.528 53.236 54.840 -0.126 0.000 0.839 284 L CB 0.793 42.825 42.059 -0.045 0.000 1.133 284 L HN 0.555 nan 8.230 nan 0.000 0.453 285 P HA -0.154 nan 4.420 nan 0.000 0.221 285 P C -0.787 176.411 177.300 -0.169 0.000 1.145 285 P CA 1.410 64.106 63.100 -0.673 0.000 0.795 285 P CB 0.012 30.888 31.700 -1.374 0.000 0.775 286 Y N -6.903 113.222 120.300 -0.292 0.000 2.522 286 Y HA 0.311 4.861 4.550 -0.001 0.000 0.326 286 Y C 0.828 176.654 175.900 -0.123 0.000 1.198 286 Y CA -1.122 56.874 58.100 -0.173 0.000 1.112 286 Y CB 0.020 38.379 38.460 -0.168 0.000 1.342 286 Y HN -0.302 nan 8.280 nan 0.000 0.460 287 V N 1.883 121.815 119.914 0.030 0.000 2.313 287 V HA -0.349 3.770 4.120 -0.002 0.000 0.253 287 V C 1.203 177.211 176.094 -0.142 0.000 1.070 287 V CA 3.001 65.278 62.300 -0.038 0.000 1.057 287 V CB -0.287 31.531 31.823 -0.008 0.000 0.653 287 V HN 0.974 nan 8.190 nan 0.000 0.450 288 Q N -0.923 118.761 119.800 -0.194 0.000 2.320 288 Q HA 0.160 4.499 4.340 -0.002 0.000 0.201 288 Q C 0.273 175.866 176.000 -0.679 0.000 0.910 288 Q CA -0.172 55.210 55.803 -0.701 0.000 0.946 288 Q CB -0.328 27.869 28.738 -0.903 0.000 1.062 288 Q HN 0.810 nan 8.270 nan 0.000 0.503 289 Y N 0.450 120.233 120.300 -0.861 0.000 2.721 289 Y HA -0.015 4.533 4.550 -0.003 0.000 0.329 289 Y C -0.155 175.353 175.900 -0.652 0.000 1.211 289 Y CA -0.341 57.142 58.100 -1.028 0.000 1.512 289 Y CB 0.093 37.878 38.460 -1.125 0.000 1.249 289 Y HN 0.164 nan 8.280 nan 0.000 0.549 290 F N 5.323 124.584 119.950 -1.149 0.000 2.815 290 F HA 0.493 5.019 4.527 -0.001 0.000 0.335 290 F C 0.530 175.800 175.800 -0.885 0.000 1.179 290 F CA -0.423 56.924 58.000 -1.089 0.000 1.204 290 F CB -0.012 38.715 39.000 -0.456 0.000 1.050 290 F HN 0.599 nan 8.300 nan 0.000 0.510 291 G N -0.531 107.452 108.800 -1.361 0.000 2.531 291 G HA2 0.506 4.465 3.960 -0.002 0.000 0.313 291 G HA3 0.506 4.465 3.960 -0.002 0.000 0.313 291 G C 0.612 175.345 174.900 -0.279 0.000 1.238 291 G CA 0.050 44.791 45.100 -0.599 0.000 0.994 291 G HN 0.828 nan 8.290 nan 0.000 0.493 292 G N -1.819 106.982 108.800 0.002 0.000 3.675 292 G HA2 -0.126 3.833 3.960 -0.002 0.000 0.275 292 G HA3 -0.126 3.833 3.960 -0.002 0.000 0.275 292 G C -0.166 174.764 174.900 0.049 0.000 1.648 292 G CA 0.445 45.612 45.100 0.111 0.000 1.093 292 G HN 1.664 nan 8.290 nan 0.000 0.617 293 V N 1.877 121.769 119.914 -0.038 0.000 2.531 293 V HA 0.772 4.891 4.120 -0.002 0.000 0.301 293 V C 0.260 176.226 176.094 -0.214 0.000 1.034 293 V CA 0.352 62.608 62.300 -0.073 0.000 0.865 293 V CB 1.380 33.158 31.823 -0.075 0.000 0.995 293 V HN 1.724 nan 8.190 nan 0.000 0.424 294 S N 2.871 118.490 115.700 -0.134 0.000 2.671 294 S HA 0.996 5.465 4.470 -0.002 0.000 0.277 294 S C -0.779 173.875 174.600 0.091 0.000 1.165 294 S CA -0.394 57.710 58.200 -0.161 0.000 0.822 294 S CB 2.385 65.272 63.200 -0.521 0.000 1.150 294 S HN 1.700 nan 8.310 nan 0.000 0.479 295 A N 0.447 123.384 122.820 0.195 0.000 2.459 295 A HA 0.769 5.088 4.320 -0.002 0.000 0.296 295 A C -1.881 175.960 177.584 0.429 0.000 1.039 295 A CA -0.526 51.683 52.037 0.287 0.000 0.698 295 A CB 1.023 20.119 19.000 0.159 0.000 1.261 295 A HN 0.707 nan 8.150 nan 0.000 0.405 296 L N 1.766 123.313 121.223 0.540 0.000 2.410 296 L HA 0.596 4.935 4.340 -0.002 0.000 0.270 296 L C 0.854 178.026 176.870 0.503 0.000 0.983 296 L CA -0.107 55.055 54.840 0.537 0.000 0.822 296 L CB 2.111 44.565 42.059 0.659 0.000 1.285 296 L HN 0.872 nan 8.230 nan 0.000 0.409 297 S N 1.507 117.446 115.700 0.399 0.000 2.589 297 S HA 0.162 4.630 4.470 -0.002 0.000 0.265 297 S C 1.155 176.045 174.600 0.483 0.000 1.342 297 S CA -0.162 58.263 58.200 0.375 0.000 1.005 297 S CB 0.695 64.055 63.200 0.266 0.000 0.909 297 S HN 0.716 nan 8.310 nan 0.000 0.555 298 K N 0.215 120.928 120.400 0.522 0.000 2.063 298 K HA -0.178 4.141 4.320 -0.002 0.000 0.208 298 K C 1.997 178.833 176.600 0.394 0.000 1.048 298 K CA 1.526 58.168 56.287 0.591 0.000 0.928 298 K CB -0.201 32.624 32.500 0.542 0.000 0.713 298 K HN 0.592 nan 8.250 nan 0.000 0.442 299 Q N 0.590 120.560 119.800 0.282 0.000 2.083 299 Q HA -0.140 4.199 4.340 -0.002 0.000 0.198 299 Q C 2.087 178.185 176.000 0.164 0.000 0.969 299 Q CA 1.475 57.395 55.803 0.196 0.000 0.838 299 Q CB -0.174 28.652 28.738 0.146 0.000 0.900 299 Q HN 0.507 nan 8.270 nan 0.000 0.436 300 Q N -0.389 119.526 119.800 0.191 0.000 2.084 300 Q HA -0.138 4.201 4.340 -0.002 0.000 0.202 300 Q C 1.858 177.926 176.000 0.115 0.000 0.978 300 Q CA 1.283 57.175 55.803 0.148 0.000 0.844 300 Q CB -0.279 28.575 28.738 0.192 0.000 0.898 300 Q HN 0.269 nan 8.270 nan 0.000 0.426 301 F N 1.110 121.066 119.950 0.009 0.000 2.102 301 F HA -0.190 4.336 4.527 -0.001 0.000 0.298 301 F C 1.782 177.413 175.800 -0.281 0.000 1.105 301 F CA 1.274 59.153 58.000 -0.201 0.000 1.239 301 F CB -0.063 38.711 39.000 -0.376 0.000 0.991 301 F HN -0.035 nan 8.300 nan 0.000 0.474 302 L N -0.065 121.157 121.223 -0.002 0.000 2.083 302 L HA -0.232 4.107 4.340 -0.002 0.000 0.209 302 L C 2.757 179.564 176.870 -0.105 0.000 1.083 302 L CA 1.483 56.285 54.840 -0.063 0.000 0.752 302 L CB -1.023 41.089 42.059 0.090 0.000 0.899 302 L HN 0.356 nan 8.230 nan 0.000 0.433 303 S N 0.913 116.578 115.700 -0.057 0.000 2.400 303 S HA -0.176 4.293 4.470 -0.002 0.000 0.232 303 S C 1.696 176.237 174.600 -0.099 0.000 1.025 303 S CA 1.265 59.434 58.200 -0.052 0.000 0.993 303 S CB -0.652 62.540 63.200 -0.014 0.000 0.808 303 S HN 0.618 nan 8.310 nan 0.000 0.478 304 I N -1.958 118.508 120.570 -0.174 0.000 3.875 304 I HA 0.403 4.571 4.170 -0.002 0.000 0.329 304 I C 0.539 176.516 176.117 -0.234 0.000 1.295 304 I CA 0.112 61.306 61.300 -0.178 0.000 1.129 304 I CB -0.727 37.166 38.000 -0.179 0.000 1.008 304 I HN 0.243 nan 8.210 nan 0.000 0.413 305 N N 2.201 120.732 118.700 -0.282 0.000 2.780 305 N HA -0.139 4.600 4.740 -0.002 0.000 0.248 305 N C 0.567 175.797 175.510 -0.467 0.000 1.102 305 N CA 0.949 53.833 53.050 -0.276 0.000 0.697 305 N CB -1.238 37.158 38.487 -0.152 0.000 1.028 305 N HN 0.996 nan 8.380 nan 0.000 0.554 306 G N -1.379 106.850 108.800 -0.952 0.000 2.575 306 G HA2 -0.273 3.686 3.960 -0.002 0.000 0.267 306 G HA3 -0.273 3.686 3.960 -0.002 0.000 0.267 306 G C -0.153 174.283 174.900 -0.774 0.000 1.264 306 G CA 0.241 44.324 45.100 -1.696 0.000 0.935 306 G HN 0.399 nan 8.290 nan 0.000 0.568 307 F N 2.403 122.003 119.950 -0.584 0.000 2.457 307 F HA 0.649 5.175 4.527 -0.002 0.000 0.330 307 F C -1.356 174.313 175.800 -0.220 0.000 1.069 307 F CA -2.329 55.458 58.000 -0.355 0.000 1.009 307 F CB 0.972 39.791 39.000 -0.302 0.000 1.276 307 F HN 0.346 nan 8.300 nan 0.000 0.492 308 P HA 0.163 nan 4.420 nan 0.000 0.274 308 P C -0.443 176.876 177.300 0.032 0.000 1.231 308 P CA -0.141 62.993 63.100 0.057 0.000 0.790 308 P CB 1.212 33.006 31.700 0.156 0.000 0.951 309 N N 1.239 119.952 118.700 0.022 0.000 2.220 309 N HA 0.024 4.763 4.740 -0.002 0.000 0.195 309 N C 0.309 175.745 175.510 -0.123 0.000 1.123 309 N CA 0.207 53.220 53.050 -0.062 0.000 0.874 309 N CB -0.004 38.484 38.487 0.002 0.000 0.995 309 N HN 0.379 nan 8.380 nan 0.000 0.498 310 N N 0.366 119.063 118.700 -0.004 0.000 2.276 310 N HA 0.034 4.773 4.740 -0.002 0.000 0.212 310 N C -0.891 174.535 175.510 -0.140 0.000 1.127 310 N CA 0.067 53.106 53.050 -0.018 0.000 0.834 310 N CB -0.020 38.473 38.487 0.010 0.000 1.014 310 N HN 0.198 nan 8.380 nan 0.000 0.491 311 Y N -0.211 119.924 120.300 -0.275 0.000 2.491 311 Y HA 0.284 4.832 4.550 -0.003 0.000 0.334 311 Y C -0.461 175.249 175.900 -0.317 0.000 0.969 311 Y CA -0.985 56.997 58.100 -0.197 0.000 1.241 311 Y CB 0.238 38.588 38.460 -0.184 0.000 1.105 311 Y HN -0.041 nan 8.280 nan 0.000 0.503 312 W N 2.527 123.883 121.300 0.093 0.000 2.478 312 W HA 0.626 5.284 4.660 -0.003 0.000 0.318 312 W C 0.449 177.046 176.519 0.130 0.000 1.062 312 W CA -0.272 57.130 57.345 0.095 0.000 1.210 312 W CB 1.605 31.101 29.460 0.060 0.000 1.325 312 W HN 0.846 nan 8.180 nan 0.000 0.496 313 G N 1.821 110.852 108.800 0.386 0.000 2.710 313 G HA2 -0.252 3.707 3.960 -0.002 0.000 0.668 313 G HA3 -0.252 3.707 3.960 -0.002 0.000 0.668 313 G C -1.417 173.683 174.900 0.335 0.000 1.320 313 G CA -1.126 44.186 45.100 0.354 0.000 0.860 313 G HN 0.736 nan 8.290 nan 0.000 0.538 314 W N 1.116 122.509 121.300 0.155 0.000 2.218 314 W HA 0.544 5.202 4.660 -0.003 0.000 0.326 314 W C 0.800 177.366 176.519 0.078 0.000 1.276 314 W CA 1.724 59.141 57.345 0.121 0.000 1.210 314 W CB 0.824 30.345 29.460 0.101 0.000 1.143 314 W HN 2.393 nan 8.180 nan 0.000 0.563 315 G N 2.864 111.040 108.800 -1.039 0.000 2.719 315 G HA2 0.384 4.343 3.960 -0.002 0.000 0.686 315 G HA3 0.384 4.343 3.960 -0.002 0.000 0.686 315 G C 0.481 175.057 174.900 -0.539 0.000 1.201 315 G CA 0.032 44.404 45.100 -1.212 0.000 0.768 315 G HN 2.111 nan 8.290 nan 0.000 0.629 316 G N 0.861 109.356 108.800 -0.509 0.000 2.417 316 G HA2 -0.219 3.740 3.960 -0.002 0.000 0.233 316 G HA3 -0.219 3.740 3.960 -0.002 0.000 0.233 316 G C 1.531 176.091 174.900 -0.566 0.000 1.103 316 G CA 1.500 46.394 45.100 -0.342 0.000 0.647 316 G HN 2.291 nan 8.290 nan 0.000 0.512 317 E N 2.213 121.973 120.200 -0.734 0.000 2.097 317 E HA -0.232 4.117 4.350 -0.002 0.000 0.196 317 E C 1.842 178.048 176.600 -0.656 0.000 1.000 317 E CA 2.413 58.224 56.400 -0.983 0.000 0.804 317 E CB -0.781 28.549 29.700 -0.618 0.000 0.740 317 E HN 0.610 nan 8.360 nan 0.000 0.454 318 D N 1.071 121.198 120.400 -0.455 0.000 2.178 318 D HA -0.178 4.461 4.640 -0.002 0.000 0.202 318 D C 1.346 177.522 176.300 -0.207 0.000 0.974 318 D CA 1.190 54.997 54.000 -0.322 0.000 0.841 318 D CB -0.541 40.113 40.800 -0.243 0.000 0.953 318 D HN 0.219 nan 8.370 nan 0.000 0.478 319 D N 0.566 120.846 120.400 -0.199 0.000 2.183 319 D HA -0.121 4.518 4.640 -0.002 0.000 0.203 319 D C 1.539 177.766 176.300 -0.121 0.000 0.969 319 D CA 0.948 54.891 54.000 -0.095 0.000 0.842 319 D CB -0.247 40.514 40.800 -0.064 0.000 0.957 319 D HN 0.344 nan 8.370 nan 0.000 0.484 320 D N 0.849 121.101 120.400 -0.246 0.000 2.084 320 D HA -0.123 4.516 4.640 -0.002 0.000 0.194 320 D C 2.223 178.400 176.300 -0.205 0.000 0.990 320 D CA 0.877 54.754 54.000 -0.205 0.000 0.826 320 D CB -0.022 40.551 40.800 -0.379 0.000 0.971 320 D HN 0.072 nan 8.370 nan 0.000 0.453 321 I N -0.324 120.067 120.570 -0.297 0.000 2.163 321 I HA -0.281 3.887 4.170 -0.002 0.000 0.243 321 I C 2.085 178.010 176.117 -0.320 0.000 1.085 321 I CA 1.178 62.291 61.300 -0.311 0.000 1.347 321 I CB -0.487 37.223 38.000 -0.484 0.000 1.044 321 I HN 0.218 nan 8.210 nan 0.000 0.408 322 Y N 2.269 122.310 120.300 -0.432 0.000 2.224 322 Y HA -0.280 4.268 4.550 -0.003 0.000 0.289 322 Y C 2.370 178.004 175.900 -0.442 0.000 1.146 322 Y CA 1.761 59.529 58.100 -0.553 0.000 1.182 322 Y CB -0.254 37.948 38.460 -0.430 0.000 0.983 322 Y HN 0.204 nan 8.280 nan 0.000 0.524 323 N N 0.334 118.885 118.700 -0.248 0.000 2.188 323 N HA -0.130 4.609 4.740 -0.002 0.000 0.184 323 N C 1.821 176.985 175.510 -0.576 0.000 1.018 323 N CA 1.394 54.159 53.050 -0.475 0.000 0.858 323 N CB -0.357 37.924 38.487 -0.342 0.000 0.989 323 N HN 0.439 nan 8.380 nan 0.000 0.426 324 R N 0.641 120.973 120.500 -0.280 0.000 2.083 324 R HA -0.020 4.319 4.340 -0.002 0.000 0.237 324 R C 2.249 178.430 176.300 -0.198 0.000 1.137 324 R CA 0.824 56.855 56.100 -0.116 0.000 0.951 324 R CB -0.562 29.682 30.300 -0.094 0.000 0.851 324 R HN 0.222 nan 8.270 nan 0.000 0.434 325 L N 0.350 121.358 121.223 -0.358 0.000 1.971 325 L HA -0.244 4.095 4.340 -0.002 0.000 0.215 325 L C 2.787 179.448 176.870 -0.349 0.000 1.072 325 L CA 1.616 56.233 54.840 -0.373 0.000 0.758 325 L CB -0.852 40.860 42.059 -0.579 0.000 0.889 325 L HN 0.261 nan 8.230 nan 0.000 0.433 326 A N -0.216 122.287 122.820 -0.527 0.000 1.917 326 A HA -0.234 4.085 4.320 -0.002 0.000 0.219 326 A C 2.157 179.629 177.584 -0.186 0.000 1.182 326 A CA 1.690 53.474 52.037 -0.421 0.000 0.633 326 A CB -1.051 17.609 19.000 -0.568 0.000 0.819 326 A HN 0.410 nan 8.150 nan 0.000 0.448 327 F N -0.942 118.913 119.950 -0.158 0.000 2.365 327 F HA -0.086 4.438 4.527 -0.004 0.000 0.300 327 F C 1.957 177.701 175.800 -0.093 0.000 1.090 327 F CA 0.302 58.239 58.000 -0.105 0.000 1.408 327 F CB 0.168 39.114 39.000 -0.090 0.000 1.060 327 F HN 0.065 nan 8.300 nan 0.000 0.534 328 R N 0.432 120.969 120.500 0.062 0.000 2.515 328 R HA 0.201 4.540 4.340 -0.002 0.000 0.294 328 R C 1.180 177.473 176.300 -0.013 0.000 1.021 328 R CA 0.454 56.561 56.100 0.012 0.000 1.081 328 R CB -0.286 30.002 30.300 -0.019 0.000 1.263 328 R HN 0.295 nan 8.270 nan 0.000 0.557 329 G N 1.245 110.035 108.800 -0.016 0.000 2.155 329 G HA2 -0.318 3.640 3.960 -0.002 0.000 0.257 329 G HA3 -0.318 3.640 3.960 -0.002 0.000 0.257 329 G C 0.250 175.116 174.900 -0.056 0.000 0.983 329 G CA 0.574 45.656 45.100 -0.030 0.000 0.676 329 G HN 0.267 nan 8.290 nan 0.000 0.528 330 M N 0.265 119.807 119.600 -0.097 0.000 2.471 330 M HA 0.605 5.084 4.480 -0.002 0.000 0.309 330 M C 0.575 176.780 176.300 -0.159 0.000 1.186 330 M CA -0.415 54.823 55.300 -0.103 0.000 1.008 330 M CB 1.735 34.278 32.600 -0.096 0.000 1.551 330 M HN 0.122 nan 8.290 nan 0.000 0.477 331 S N -0.021 115.612 115.700 -0.112 0.000 2.798 331 S HA 0.727 5.195 4.470 -0.002 0.000 0.312 331 S C -0.923 173.618 174.600 -0.099 0.000 1.122 331 S CA -0.913 57.220 58.200 -0.111 0.000 0.949 331 S CB 1.902 65.077 63.200 -0.042 0.000 1.235 331 S HN 0.469 nan 8.310 nan 0.000 0.552 332 V N 1.583 121.469 119.914 -0.047 0.000 2.448 332 V HA 0.587 4.706 4.120 -0.002 0.000 0.295 332 V C -0.030 176.095 176.094 0.053 0.000 1.025 332 V CA -0.569 61.746 62.300 0.026 0.000 0.859 332 V CB 1.592 33.468 31.823 0.089 0.000 0.988 332 V HN 0.837 nan 8.190 nan 0.000 0.431 333 S N 5.913 121.641 115.700 0.047 0.000 2.541 333 S HA 0.749 5.217 4.470 -0.002 0.000 0.283 333 S C -0.429 174.123 174.600 -0.080 0.000 1.196 333 S CA -0.639 57.539 58.200 -0.037 0.000 1.062 333 S CB 0.661 63.798 63.200 -0.105 0.000 1.009 333 S HN 0.741 nan 8.310 nan 0.000 0.502 334 R N 2.790 123.227 120.500 -0.104 0.000 2.698 334 R HA 0.505 4.843 4.340 -0.002 0.000 0.275 334 R C -2.696 173.523 176.300 -0.136 0.000 1.001 334 R CA -1.776 54.260 56.100 -0.106 0.000 0.896 334 R CB 1.847 32.148 30.300 0.001 0.000 1.218 334 R HN 0.536 nan 8.270 nan 0.000 0.462 335 P HA 0.046 nan 4.420 nan 0.000 0.276 335 P C -0.843 176.418 177.300 -0.065 0.000 1.261 335 P CA -0.509 62.528 63.100 -0.104 0.000 0.800 335 P CB 0.581 32.224 31.700 -0.095 0.000 1.066 336 N N -0.449 118.222 118.700 -0.049 0.000 2.288 336 N HA 0.049 4.787 4.740 -0.002 0.000 0.237 336 N C 0.978 176.455 175.510 -0.054 0.000 1.311 336 N CA -0.439 52.586 53.050 -0.043 0.000 0.909 336 N CB 0.408 38.871 38.487 -0.040 0.000 1.167 336 N HN 0.361 nan 8.380 nan 0.000 0.476 337 A N 0.278 123.070 122.820 -0.048 0.000 2.121 337 A HA -0.011 4.308 4.320 -0.002 0.000 0.218 337 A C 2.058 179.565 177.584 -0.129 0.000 1.154 337 A CA 0.807 52.808 52.037 -0.059 0.000 0.679 337 A CB -0.495 18.491 19.000 -0.024 0.000 0.795 337 A HN 0.498 nan 8.150 nan 0.000 0.458 338 V N 0.580 120.418 119.914 -0.126 0.000 2.331 338 V HA -0.158 3.960 4.120 -0.002 0.000 0.242 338 V C 2.417 178.409 176.094 -0.170 0.000 1.034 338 V CA 1.581 63.775 62.300 -0.176 0.000 1.027 338 V CB -0.699 31.041 31.823 -0.138 0.000 0.667 338 V HN 0.757 nan 8.190 nan 0.000 0.457 339 I N -0.153 120.346 120.570 -0.118 0.000 2.676 339 I HA 0.071 4.240 4.170 -0.002 0.000 0.259 339 I C 1.971 178.046 176.117 -0.070 0.000 1.194 339 I CA 1.667 62.916 61.300 -0.084 0.000 1.473 339 I CB -0.795 37.178 38.000 -0.044 0.000 1.096 339 I HN 0.239 nan 8.210 nan 0.000 0.443 340 G N 1.648 110.397 108.800 -0.086 0.000 3.124 340 G HA2 0.071 4.030 3.960 -0.002 0.000 0.212 340 G HA3 0.071 4.030 3.960 -0.002 0.000 0.212 340 G C 0.466 175.318 174.900 -0.080 0.000 1.181 340 G CA -0.409 44.645 45.100 -0.077 0.000 0.803 340 G HN 0.328 nan 8.290 nan 0.000 0.529 341 K N 1.068 121.379 120.400 -0.149 0.000 2.448 341 K HA 0.354 4.673 4.320 -0.002 0.000 0.278 341 K C 0.181 176.761 176.600 -0.032 0.000 1.009 341 K CA 0.404 56.578 56.287 -0.189 0.000 0.995 341 K CB 0.720 32.940 32.500 -0.467 0.000 0.917 341 K HN 0.229 nan 8.250 nan 0.000 0.481 342 T N 1.033 115.642 114.554 0.092 0.000 2.894 342 T HA 0.378 4.727 4.350 -0.002 0.000 0.309 342 T C -0.907 173.896 174.700 0.172 0.000 1.208 342 T CA -1.137 61.026 62.100 0.106 0.000 1.016 342 T CB 1.328 70.260 68.868 0.107 0.000 1.192 342 T HN 0.472 nan 8.240 nan 0.000 0.491 343 R N 1.993 122.578 120.500 0.141 0.000 2.532 343 R HA 0.389 4.728 4.340 -0.002 0.000 0.295 343 R C -0.468 175.970 176.300 0.230 0.000 0.968 343 R CA -0.869 55.341 56.100 0.185 0.000 0.916 343 R CB 1.219 31.610 30.300 0.153 0.000 1.124 343 R HN 0.756 nan 8.270 nan 0.000 0.463 344 H N 3.801 122.908 119.070 0.062 0.000 2.466 344 H HA 0.288 4.843 4.556 -0.001 0.000 0.338 344 H C -0.420 174.811 175.328 -0.163 0.000 1.091 344 H CA -0.726 55.298 56.048 -0.040 0.000 1.207 344 H CB 1.113 30.826 29.762 -0.083 0.000 1.466 344 H HN 0.493 nan 8.280 nan 0.000 0.493 345 I N 5.914 125.977 120.570 -0.845 0.000 2.494 345 I HA 0.048 4.217 4.170 -0.002 0.000 0.289 345 I C 0.788 176.448 176.117 -0.762 0.000 1.106 345 I CA 0.049 60.723 61.300 -1.044 0.000 1.369 345 I CB 0.112 37.267 38.000 -1.407 0.000 1.410 345 I HN 0.405 nan 8.210 nan 0.000 0.523 346 R N 5.650 125.902 120.500 -0.413 0.000 2.502 346 R HA 0.086 4.425 4.340 -0.002 0.000 0.292 346 R C -0.415 175.782 176.300 -0.173 0.000 0.998 346 R CA 0.358 56.300 56.100 -0.264 0.000 1.056 346 R CB 0.011 30.233 30.300 -0.130 0.000 0.939 346 R HN 0.658 nan 8.270 nan 0.000 0.411 347 H N -1.388 117.613 119.070 -0.114 0.000 2.990 347 H HA 0.477 5.032 4.556 -0.002 0.000 0.343 347 H C -0.973 174.341 175.328 -0.024 0.000 1.270 347 H CA -1.098 54.932 56.048 -0.030 0.000 1.118 347 H CB 0.840 30.646 29.762 0.072 0.000 1.861 347 H HN 0.469 nan 8.280 nan 0.000 0.544 348 S N 0.203 115.989 115.700 0.143 0.000 2.730 348 S HA 0.596 5.065 4.470 -0.002 0.000 0.284 348 S C -0.167 174.527 174.600 0.158 0.000 1.153 348 S CA -1.249 56.987 58.200 0.060 0.000 0.995 348 S CB 0.999 64.210 63.200 0.018 0.000 1.058 348 S HN 0.645 nan 8.310 nan 0.000 0.552 349 R N 1.320 121.841 120.500 0.035 0.000 2.734 349 R HA 0.303 4.642 4.340 -0.002 0.000 0.266 349 R C -0.453 175.845 176.300 -0.003 0.000 1.044 349 R CA 0.285 56.390 56.100 0.008 0.000 1.128 349 R CB -0.279 29.991 30.300 -0.050 0.000 1.010 349 R HN 0.616 nan 8.270 nan 0.000 0.461 350 D N 1.479 121.859 120.400 -0.033 0.000 2.192 350 D HA 0.122 4.761 4.640 -0.002 0.000 0.246 350 D C -0.076 176.206 176.300 -0.030 0.000 1.042 350 D CA -0.629 53.330 54.000 -0.069 0.000 0.847 350 D CB 1.723 42.428 40.800 -0.157 0.000 1.186 350 D HN 0.098 nan 8.370 nan 0.000 0.461 351 K N 1.502 121.891 120.400 -0.019 0.000 2.380 351 K HA -0.043 4.276 4.320 -0.002 0.000 0.267 351 K C 0.491 177.114 176.600 0.039 0.000 0.990 351 K CA 0.160 56.454 56.287 0.011 0.000 0.946 351 K CB 0.483 32.989 32.500 0.009 0.000 0.937 351 K HN 0.370 nan 8.250 nan 0.000 0.491 352 K N 0.765 121.208 120.400 0.072 0.000 3.446 352 K HA -0.221 4.098 4.320 -0.002 0.000 0.312 352 K C -0.278 176.435 176.600 0.188 0.000 1.329 352 K CA 1.076 57.437 56.287 0.123 0.000 0.935 352 K CB -1.573 31.003 32.500 0.128 0.000 1.281 352 K HN 0.709 nan 8.250 nan 0.000 0.457 353 N N 1.065 119.858 118.700 0.155 0.000 2.588 353 N HA 0.099 4.838 4.740 -0.002 0.000 0.298 353 N C -0.907 174.726 175.510 0.205 0.000 1.718 353 N CA -0.169 53.014 53.050 0.221 0.000 0.888 353 N CB 0.645 39.218 38.487 0.145 0.000 1.389 353 N HN 0.067 nan 8.380 nan 0.000 0.491 354 E N 0.329 120.632 120.200 0.172 0.000 2.392 354 E HA 0.286 4.634 4.350 -0.002 0.000 0.259 354 E C -2.265 174.472 176.600 0.229 0.000 1.108 354 E CA -1.486 54.997 56.400 0.138 0.000 0.916 354 E CB 0.162 29.925 29.700 0.105 0.000 0.989 354 E HN 0.242 nan 8.360 nan 0.000 0.432 355 P HA -0.032 nan 4.420 nan 0.000 0.265 355 P C -0.752 176.703 177.300 0.258 0.000 1.193 355 P CA 0.052 63.365 63.100 0.355 0.000 0.765 355 P CB 0.377 32.255 31.700 0.296 0.000 0.823 356 N N 4.848 123.691 118.700 0.239 0.000 2.415 356 N HA 0.100 4.839 4.740 -0.002 0.000 0.246 356 N C -1.406 174.154 175.510 0.083 0.000 1.078 356 N CA -2.371 50.769 53.050 0.149 0.000 0.942 356 N CB 0.243 38.809 38.487 0.132 0.000 1.140 356 N HN 0.210 nan 8.380 nan 0.000 0.501 357 P HA -0.197 nan 4.420 nan 0.000 0.218 357 P C 0.314 177.701 177.300 0.146 0.000 1.148 357 P CA 1.373 64.568 63.100 0.159 0.000 0.822 357 P CB 0.181 31.970 31.700 0.148 0.000 0.784 358 Q N 0.389 120.236 119.800 0.078 0.000 2.373 358 Q HA 0.019 4.358 4.340 -0.002 0.000 0.206 358 Q C 2.039 178.034 176.000 -0.009 0.000 0.942 358 Q CA -0.109 55.729 55.803 0.058 0.000 0.953 358 Q CB -0.588 28.164 28.738 0.024 0.000 1.022 358 Q HN 0.346 nan 8.270 nan 0.000 0.502 359 R N 0.245 120.686 120.500 -0.099 0.000 2.092 359 R HA -0.100 4.239 4.340 -0.002 0.000 0.231 359 R C 1.201 177.407 176.300 -0.156 0.000 1.119 359 R CA 1.412 57.412 56.100 -0.166 0.000 0.970 359 R CB -0.688 29.428 30.300 -0.307 0.000 0.864 359 R HN 0.207 nan 8.270 nan 0.000 0.440 360 F N 1.812 121.810 119.950 0.081 0.000 2.146 360 F HA -0.105 4.422 4.527 -0.000 0.000 0.298 360 F C 2.388 178.217 175.800 0.048 0.000 1.096 360 F CA 1.310 59.340 58.000 0.051 0.000 1.275 360 F CB -0.317 38.705 39.000 0.036 0.000 1.008 360 F HN 0.071 nan 8.300 nan 0.000 0.480 361 D N 0.032 120.573 120.400 0.234 0.000 2.183 361 D HA -0.095 4.544 4.640 -0.002 0.000 0.203 361 D C 2.240 178.674 176.300 0.223 0.000 0.969 361 D CA 0.787 54.913 54.000 0.210 0.000 0.842 361 D CB 0.075 40.993 40.800 0.197 0.000 0.957 361 D HN 0.301 nan 8.370 nan 0.000 0.484 362 R N 0.413 120.983 120.500 0.116 0.000 2.075 362 R HA -0.018 4.321 4.340 -0.002 0.000 0.226 362 R C 2.636 179.057 176.300 0.202 0.000 1.114 362 R CA 0.765 56.916 56.100 0.086 0.000 0.972 362 R CB -0.274 29.853 30.300 -0.290 0.000 0.869 362 R HN 0.324 nan 8.270 nan 0.000 0.437 363 I N -2.116 118.574 120.570 0.201 0.000 2.756 363 I HA 0.024 4.193 4.170 -0.002 0.000 0.262 363 I C 1.890 178.045 176.117 0.063 0.000 1.225 363 I CA 1.258 62.648 61.300 0.149 0.000 1.472 363 I CB -0.178 37.873 38.000 0.084 0.000 1.094 363 I HN -0.071 nan 8.210 nan 0.000 0.454 364 A N 0.280 123.087 122.820 -0.023 0.000 2.218 364 A HA 0.055 4.374 4.320 -0.002 0.000 0.209 364 A C 1.227 178.584 177.584 -0.379 0.000 1.168 364 A CA 0.544 52.460 52.037 -0.201 0.000 0.804 364 A CB -0.875 17.942 19.000 -0.305 0.000 0.834 364 A HN 0.686 nan 8.150 nan 0.000 0.482 365 H N -1.887 117.251 119.070 0.113 0.000 2.662 365 H HA 0.147 4.701 4.556 -0.003 0.000 0.268 365 H C 1.416 176.810 175.328 0.110 0.000 1.152 365 H CA 0.454 56.556 56.048 0.090 0.000 1.072 365 H CB 0.451 30.243 29.762 0.049 0.000 1.660 365 H HN 0.293 nan 8.280 nan 0.000 0.584 366 T N 0.253 114.956 114.554 0.248 0.000 2.737 366 T HA -0.213 4.136 4.350 -0.002 0.000 0.269 366 T C 2.016 176.854 174.700 0.229 0.000 1.040 366 T CA 1.272 63.534 62.100 0.270 0.000 1.142 366 T CB 0.116 69.164 68.868 0.300 0.000 0.861 366 T HN 0.379 nan 8.240 nan 0.000 0.456 367 K N 0.640 121.133 120.400 0.156 0.000 2.063 367 K HA -0.176 4.143 4.320 -0.002 0.000 0.208 367 K C 2.026 178.510 176.600 -0.194 0.000 1.048 367 K CA 1.559 57.597 56.287 -0.414 0.000 0.928 367 K CB -0.020 32.046 32.500 -0.723 0.000 0.713 367 K HN 0.281 nan 8.250 nan 0.000 0.442 368 E N -0.939 119.233 120.200 -0.046 0.000 2.299 368 E HA -0.064 4.285 4.350 -0.002 0.000 0.193 368 E C 1.560 178.157 176.600 -0.005 0.000 0.998 368 E CA 1.340 57.725 56.400 -0.026 0.000 0.851 368 E CB 0.274 29.983 29.700 0.014 0.000 0.795 368 E HN 0.476 nan 8.360 nan 0.000 0.492 369 T N -2.084 112.490 114.554 0.032 0.000 3.001 369 T HA 0.075 4.424 4.350 -0.002 0.000 0.251 369 T C 1.781 176.499 174.700 0.030 0.000 1.040 369 T CA 0.140 62.261 62.100 0.034 0.000 0.985 369 T CB -0.178 68.727 68.868 0.062 0.000 1.011 369 T HN 0.211 nan 8.240 nan 0.000 0.509 370 M N 0.550 120.168 119.600 0.030 0.000 2.374 370 M HA 0.244 4.722 4.480 -0.002 0.000 0.264 370 M C 1.813 178.103 176.300 -0.016 0.000 1.067 370 M CA 1.243 56.553 55.300 0.017 0.000 1.103 370 M CB -0.857 31.766 32.600 0.038 0.000 1.402 370 M HN 0.109 nan 8.290 nan 0.000 0.444 371 L N 0.071 121.279 121.223 -0.025 0.000 2.109 371 L HA -0.058 4.280 4.340 -0.002 0.000 0.207 371 L C 2.194 179.051 176.870 -0.022 0.000 1.086 371 L CA 0.997 55.818 54.840 -0.031 0.000 0.760 371 L CB -0.411 41.627 42.059 -0.036 0.000 0.910 371 L HN 0.389 nan 8.230 nan 0.000 0.437 372 S N -2.072 113.621 115.700 -0.012 0.000 2.503 372 S HA 0.002 4.471 4.470 -0.002 0.000 0.215 372 S C 0.300 174.904 174.600 0.006 0.000 1.003 372 S CA -0.130 58.068 58.200 -0.003 0.000 0.910 372 S CB 0.127 63.327 63.200 -0.001 0.000 0.790 372 S HN 0.274 nan 8.310 nan 0.000 0.514 373 D N 0.737 121.142 120.400 0.010 0.000 2.392 373 D HA 0.588 5.227 4.640 -0.002 0.000 0.228 373 D C 0.281 176.584 176.300 0.005 0.000 1.074 373 D CA 0.137 54.150 54.000 0.022 0.000 0.838 373 D CB 0.615 41.441 40.800 0.043 0.000 1.067 373 D HN 0.255 nan 8.370 nan 0.000 0.511 374 G N 2.243 111.042 108.800 -0.002 0.000 2.513 374 G HA2 -0.091 3.868 3.960 -0.002 0.000 0.182 374 G HA3 -0.091 3.868 3.960 -0.002 0.000 0.182 374 G C 0.165 175.048 174.900 -0.028 0.000 1.190 374 G CA -0.334 44.743 45.100 -0.039 0.000 0.987 374 G HN 0.376 nan 8.290 nan 0.000 0.479 375 L N 1.935 123.110 121.223 -0.080 0.000 2.127 375 L HA -0.000 4.338 4.340 -0.002 0.000 0.211 375 L C 2.579 179.468 176.870 0.031 0.000 1.089 375 L CA 2.659 57.489 54.840 -0.016 0.000 0.757 375 L CB -0.637 41.380 42.059 -0.069 0.000 0.899 375 L HN 0.705 nan 8.230 nan 0.000 0.434 376 N N -2.209 116.495 118.700 0.006 0.000 2.461 376 N HA -0.058 4.681 4.740 -0.002 0.000 0.188 376 N C 1.039 176.568 175.510 0.031 0.000 1.134 376 N CA 0.984 54.047 53.050 0.022 0.000 0.878 376 N CB -0.305 38.185 38.487 0.006 0.000 0.972 376 N HN 0.394 nan 8.380 nan 0.000 0.456 377 S N -1.094 114.629 115.700 0.037 0.000 2.701 377 S HA 0.238 4.706 4.470 -0.002 0.000 0.242 377 S C 0.187 174.831 174.600 0.074 0.000 1.025 377 S CA -0.778 57.451 58.200 0.047 0.000 1.016 377 S CB -0.221 63.003 63.200 0.040 0.000 0.977 377 S HN 0.159 nan 8.310 nan 0.000 0.546 378 L N 4.322 125.601 121.223 0.094 0.000 2.477 378 L HA 0.469 4.808 4.340 -0.002 0.000 0.272 378 L C -0.235 176.743 176.870 0.180 0.000 1.157 378 L CA 1.033 55.965 54.840 0.154 0.000 0.889 378 L CB 0.092 42.268 42.059 0.195 0.000 1.158 378 L HN 0.424 nan 8.230 nan 0.000 0.473 379 T N 2.944 117.618 114.554 0.201 0.000 2.921 379 T HA 0.733 5.081 4.350 -0.002 0.000 0.297 379 T C -0.749 174.093 174.700 0.237 0.000 1.013 379 T CA -0.522 61.655 62.100 0.128 0.000 0.990 379 T CB 1.292 70.202 68.868 0.070 0.000 1.023 379 T HN 0.685 nan 8.240 nan 0.000 0.447 380 Y N 0.452 120.793 120.300 0.069 0.000 2.764 380 Y HA 0.857 5.406 4.550 -0.002 0.000 0.331 380 Y C -1.631 174.310 175.900 0.067 0.000 1.280 380 Y CA -1.857 56.288 58.100 0.075 0.000 1.065 380 Y CB 1.601 40.105 38.460 0.073 0.000 1.319 380 Y HN 0.762 nan 8.280 nan 0.000 0.453 381 M N 2.270 122.012 119.600 0.237 0.000 2.165 381 M HA 0.565 5.044 4.480 -0.002 0.000 0.283 381 M C -2.117 174.324 176.300 0.235 0.000 0.978 381 M CA -0.874 54.499 55.300 0.123 0.000 0.948 381 M CB 1.683 34.331 32.600 0.081 0.000 1.599 381 M HN 0.595 nan 8.290 nan 0.000 0.450 382 V N 6.862 126.915 119.914 0.233 0.000 2.521 382 V HA 0.087 4.205 4.120 -0.002 0.000 0.286 382 V C 1.111 177.288 176.094 0.137 0.000 1.034 382 V CA 0.347 62.779 62.300 0.219 0.000 1.045 382 V CB 0.539 32.488 31.823 0.209 0.000 0.974 382 V HN 0.930 nan 8.190 nan 0.000 0.480 383 L N 3.522 124.822 121.223 0.128 0.000 2.408 383 L HA 0.386 4.725 4.340 -0.002 0.000 0.215 383 L C 0.860 177.780 176.870 0.084 0.000 1.081 383 L CA 0.554 55.452 54.840 0.098 0.000 0.840 383 L CB 0.252 42.371 42.059 0.099 0.000 1.002 383 L HN 0.776 nan 8.230 nan 0.000 0.468 384 E N -0.581 119.675 120.200 0.092 0.000 2.401 384 E HA 0.326 4.675 4.350 -0.002 0.000 0.283 384 E C -1.854 174.792 176.600 0.077 0.000 1.053 384 E CA -0.459 55.984 56.400 0.073 0.000 0.842 384 E CB 2.317 32.056 29.700 0.064 0.000 1.222 384 E HN -0.254 nan 8.360 nan 0.000 0.429 385 V N 3.379 123.324 119.914 0.052 0.000 2.443 385 V HA 0.374 4.493 4.120 -0.002 0.000 0.293 385 V C -0.826 175.259 176.094 -0.014 0.000 1.021 385 V CA -0.594 61.734 62.300 0.048 0.000 0.848 385 V CB 1.494 33.354 31.823 0.062 0.000 0.998 385 V HN 0.602 nan 8.190 nan 0.000 0.424 386 Q N 4.523 124.294 119.800 -0.048 0.000 2.331 386 Q HA 0.568 4.907 4.340 -0.002 0.000 0.267 386 Q C -0.777 175.047 176.000 -0.292 0.000 1.006 386 Q CA -0.870 54.807 55.803 -0.211 0.000 0.818 386 Q CB 2.508 31.062 28.738 -0.306 0.000 1.276 386 Q HN 0.503 nan 8.270 nan 0.000 0.450 387 R N 2.503 122.807 120.500 -0.326 0.000 2.221 387 R HA 0.333 4.672 4.340 -0.002 0.000 0.327 387 R C -0.967 175.069 176.300 -0.440 0.000 1.033 387 R CA -0.184 55.745 56.100 -0.284 0.000 0.887 387 R CB 0.254 30.449 30.300 -0.174 0.000 1.057 387 R HN 0.578 nan 8.270 nan 0.000 0.455 388 Y N 3.028 123.102 120.300 -0.376 0.000 2.496 388 Y HA 0.257 4.806 4.550 -0.002 0.000 0.331 388 Y C -1.054 174.689 175.900 -0.261 0.000 1.140 388 Y CA -2.173 55.688 58.100 -0.398 0.000 1.166 388 Y CB 1.222 39.207 38.460 -0.792 0.000 1.249 388 Y HN 0.369 nan 8.280 nan 0.000 0.479 389 P HA -0.181 nan 4.420 nan 0.000 0.215 389 P C 0.969 178.287 177.300 0.031 0.000 1.157 389 P CA 1.823 64.925 63.100 0.003 0.000 0.874 389 P CB 0.388 32.095 31.700 0.012 0.000 0.790 390 L N -2.548 118.753 121.223 0.129 0.000 2.509 390 L HA 0.105 4.444 4.340 -0.002 0.000 0.222 390 L C 0.751 177.943 176.870 0.537 0.000 1.123 390 L CA 0.067 55.083 54.840 0.292 0.000 0.856 390 L CB -0.490 41.804 42.059 0.391 0.000 0.985 390 L HN 0.105 nan 8.230 nan 0.000 0.456 391 Y N -4.669 115.718 120.300 0.144 0.000 2.620 391 Y HA 0.415 4.964 4.550 -0.002 0.000 0.331 391 Y C -0.767 175.155 175.900 0.038 0.000 1.173 391 Y CA -1.330 56.805 58.100 0.058 0.000 1.076 391 Y CB 0.560 39.025 38.460 0.008 0.000 1.336 391 Y HN -0.361 nan 8.280 nan 0.000 0.459 392 T N 3.278 117.816 114.554 -0.027 0.000 2.771 392 T HA 0.300 4.649 4.350 -0.002 0.000 0.291 392 T C -0.787 173.986 174.700 0.123 0.000 0.954 392 T CA -0.639 61.422 62.100 -0.065 0.000 1.045 392 T CB 0.606 69.366 68.868 -0.179 0.000 0.917 392 T HN 0.588 nan 8.240 nan 0.000 0.484 393 K N 4.426 124.919 120.400 0.155 0.000 2.339 393 K HA 0.490 4.809 4.320 -0.002 0.000 0.264 393 K C -0.988 175.706 176.600 0.156 0.000 0.986 393 K CA -0.592 55.828 56.287 0.222 0.000 0.866 393 K CB 0.540 33.250 32.500 0.349 0.000 1.103 393 K HN 0.552 nan 8.250 nan 0.000 0.441 394 I N 4.145 124.807 120.570 0.155 0.000 2.328 394 I HA 0.140 4.309 4.170 -0.002 0.000 0.287 394 I C -0.287 175.913 176.117 0.139 0.000 1.012 394 I CA -0.625 60.762 61.300 0.145 0.000 1.195 394 I CB 1.881 39.975 38.000 0.157 0.000 1.350 394 I HN 0.535 nan 8.210 nan 0.000 0.464 395 T N 6.542 121.179 114.554 0.138 0.000 2.749 395 T HA 0.466 4.815 4.350 -0.002 0.000 0.295 395 T C -0.046 174.740 174.700 0.143 0.000 0.936 395 T CA -0.450 61.738 62.100 0.147 0.000 1.060 395 T CB 1.031 69.985 68.868 0.144 0.000 0.904 395 T HN 0.424 nan 8.240 nan 0.000 0.500 396 V N 0.419 120.419 119.914 0.143 0.000 2.876 396 V HA 0.694 4.813 4.120 -0.002 0.000 0.312 396 V C -1.009 175.179 176.094 0.157 0.000 1.085 396 V CA -1.226 61.169 62.300 0.158 0.000 0.945 396 V CB 2.364 34.268 31.823 0.136 0.000 1.017 396 V HN 0.649 nan 8.190 nan 0.000 0.428 397 D N 2.922 123.430 120.400 0.179 0.000 2.412 397 D HA 0.405 5.044 4.640 -0.002 0.000 0.224 397 D C 0.571 176.995 176.300 0.208 0.000 1.093 397 D CA -0.508 53.592 54.000 0.167 0.000 0.850 397 D CB 1.306 42.189 40.800 0.137 0.000 1.046 397 D HN 0.771 nan 8.370 nan 0.000 0.507 398 I N 1.178 121.873 120.570 0.209 0.000 3.891 398 I HA 0.508 4.677 4.170 -0.002 0.000 0.331 398 I C 0.967 177.291 176.117 0.345 0.000 1.406 398 I CA -0.391 61.058 61.300 0.247 0.000 1.139 398 I CB -0.062 38.027 38.000 0.148 0.000 1.056 398 I HN 0.422 nan 8.210 nan 0.000 0.399 399 G N 1.862 110.822 108.800 0.267 0.000 2.741 399 G HA2 -0.143 3.816 3.960 -0.002 0.000 0.222 399 G HA3 -0.143 3.816 3.960 -0.002 0.000 0.222 399 G C -0.174 174.795 174.900 0.116 0.000 1.364 399 G CA -0.177 45.049 45.100 0.210 0.000 0.866 399 G HN 0.758 nan 8.290 nan 0.000 0.555 400 T N -1.134 113.323 114.554 -0.163 0.000 2.916 400 T HA 0.845 5.193 4.350 -0.002 0.000 0.292 400 T C -2.468 171.642 174.700 -0.983 0.000 1.064 400 T CA -0.632 61.096 62.100 -0.619 0.000 1.011 400 T CB 2.748 71.421 68.868 -0.326 0.000 1.152 400 T HN 0.817 nan 8.240 nan 0.000 0.510 401 P HA 0.659 nan 4.420 nan 0.000 0.277 401 P C -0.610 176.403 177.300 -0.478 0.000 1.271 401 P CA -0.347 61.989 63.100 -1.274 0.000 0.795 401 P CB 0.941 31.823 31.700 -1.363 0.000 1.101 402 S N 0.000 115.553 115.700 -0.245 0.000 2.498 402 S HA 0.000 4.469 4.470 -0.002 0.000 0.327 402 S CA 0.000 58.125 58.200 -0.124 0.000 1.107 402 S CB 0.000 63.138 63.200 -0.104 0.000 0.593 402 S HN 0.000 nan 8.310 nan 0.000 0.517