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 1t0l_1_D DATA FIRST_RESID 1 DATA SEQUENCE MSKKISGGSV VEMQGDEMTR IIWELIKEKL IFPYVELDLH SYDLGIENRD DATA SEQUENCE ATNDQVTKDA AEAIKKHNVG VKCATITPDE KRVEEFKLKQ MWKSPNGTIR DATA SEQUENCE NILGGTVFRE AIICKNIPRL VSGWVKPIII GRHAYGDQYR ATDFVVPGPG DATA SEQUENCE KVEITYTPSD GTQKVTYLVH NFEEGGGVAM GMYNQDKSIE DFAHSSFQMA DATA SEQUENCE LSKGWPLYLS TKNTILKKYD GRFKDIFQEI YDKQYKSQFE AQKIWYEHRL DATA SEQUENCE IDDMVAQAMK SEGGFIWACK NYDGDVQSDS VAQGYGSLGM MTSVLVCPDG DATA SEQUENCE KTVEAEAAHG TVTRHYRMYQ KGQETSTNPI ASIFAWTRGL AHRAKLDNNK DATA SEQUENCE ELAFFANALE EVSIETIEAG FMTKDLAACI KGLPNVQRSD YLNTFEFMDK DATA SEQUENCE LGENLKIKLA QAKL 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.298 176.300 -0.004 0.000 1.140 1 M CA 0.000 55.296 55.300 -0.007 0.000 0.988 1 M CB 0.000 32.596 32.600 -0.006 0.000 1.302 2 S N 1.589 117.284 115.700 -0.007 0.000 2.606 2 S HA 0.653 5.123 4.470 0.000 0.000 0.290 2 S C -1.717 172.876 174.600 -0.011 0.000 1.103 2 S CA -1.189 57.010 58.200 -0.001 0.000 0.870 2 S CB 1.968 65.172 63.200 0.007 0.000 1.077 2 S HN 0.795 nan 8.310 nan 0.000 0.448 3 K N 1.572 121.968 120.400 -0.006 0.000 2.267 3 K HA 0.688 5.009 4.320 0.000 0.000 0.246 3 K C -0.905 175.689 176.600 -0.011 0.000 0.954 3 K CA -1.056 55.221 56.287 -0.016 0.000 0.824 3 K CB 1.798 34.288 32.500 -0.017 0.000 1.167 3 K HN 0.591 nan 8.250 nan 0.000 0.431 4 K N 1.591 121.973 120.400 -0.029 0.000 2.106 4 K HA 0.404 4.724 4.320 0.000 0.000 0.246 4 K C -0.246 176.331 176.600 -0.038 0.000 0.987 4 K CA -0.825 55.441 56.287 -0.036 0.000 0.904 4 K CB 1.008 33.469 32.500 -0.066 0.000 1.071 4 K HN 0.474 nan 8.250 nan 0.000 0.453 5 I N 0.987 121.523 120.570 -0.056 0.000 2.396 5 I HA 0.066 4.237 4.170 0.000 0.000 0.292 5 I C 0.093 176.178 176.117 -0.054 0.000 0.999 5 I CA -0.341 60.927 61.300 -0.052 0.000 1.310 5 I CB 1.688 39.646 38.000 -0.069 0.000 1.404 5 I HN 0.428 nan 8.210 nan 0.000 0.496 6 S N 4.089 119.770 115.700 -0.031 0.000 2.455 6 S HA 0.159 4.629 4.470 0.000 0.000 0.278 6 S C 1.084 175.679 174.600 -0.009 0.000 1.216 6 S CA -0.345 57.842 58.200 -0.022 0.000 1.055 6 S CB 1.129 64.322 63.200 -0.012 0.000 0.939 6 S HN 0.910 nan 8.310 nan 0.000 0.494 7 G N 2.157 110.955 108.800 -0.004 0.000 2.459 7 G HA2 0.489 4.449 3.960 0.000 0.000 0.213 7 G HA3 0.489 4.449 3.960 0.000 0.000 0.213 7 G C 0.745 175.671 174.900 0.045 0.000 1.155 7 G CA 0.316 45.432 45.100 0.026 0.000 0.811 7 G HN 1.199 nan 8.290 nan 0.000 0.534 8 G N -0.777 108.048 108.800 0.041 0.000 2.526 8 G HA2 0.018 3.978 3.960 0.000 0.000 0.250 8 G HA3 0.018 3.978 3.960 0.000 0.000 0.250 8 G C -0.301 174.643 174.900 0.072 0.000 1.289 8 G CA -0.185 44.946 45.100 0.052 0.000 0.947 8 G HN 0.799 nan 8.290 nan 0.000 0.517 9 S N -0.492 115.258 115.700 0.083 0.000 2.474 9 S HA 0.589 5.059 4.470 0.000 0.000 0.276 9 S C 0.129 174.765 174.600 0.061 0.000 1.227 9 S CA -0.233 58.012 58.200 0.074 0.000 1.050 9 S CB 1.383 64.629 63.200 0.076 0.000 0.939 9 S HN 1.249 nan 8.310 nan 0.000 0.490 10 V N 3.799 123.760 119.914 0.077 0.000 2.760 10 V HA 0.363 4.483 4.120 0.000 0.000 0.309 10 V C -0.456 175.696 176.094 0.097 0.000 1.077 10 V CA -0.840 61.510 62.300 0.082 0.000 0.910 10 V CB 2.180 34.069 31.823 0.111 0.000 1.008 10 V HN 0.624 nan 8.190 nan 0.000 0.424 11 V N 3.787 123.747 119.914 0.077 0.000 2.383 11 V HA 0.391 4.511 4.120 0.000 0.000 0.275 11 V C 0.172 176.342 176.094 0.125 0.000 1.036 11 V CA -0.256 62.131 62.300 0.145 0.000 0.889 11 V CB 1.341 33.233 31.823 0.114 0.000 0.985 11 V HN 0.950 nan 8.190 nan 0.000 0.459 12 E N 5.518 125.846 120.200 0.212 0.000 2.179 12 E HA 0.621 4.971 4.350 0.000 0.000 0.275 12 E C -1.233 175.507 176.600 0.233 0.000 0.945 12 E CA -0.810 55.717 56.400 0.211 0.000 0.792 12 E CB 1.564 31.468 29.700 0.341 0.000 1.125 12 E HN 0.645 nan 8.360 nan 0.000 0.397 13 M N 3.741 123.411 119.600 0.117 0.000 2.053 13 M HA 0.227 4.707 4.480 0.000 0.000 0.297 13 M C -0.763 175.391 176.300 -0.243 0.000 0.921 13 M CA -0.464 54.830 55.300 -0.010 0.000 0.918 13 M CB 2.025 34.575 32.600 -0.082 0.000 1.499 13 M HN 0.403 nan 8.290 nan 0.000 0.422 14 Q N 0.879 120.583 119.800 -0.161 0.000 2.394 14 Q HA 0.579 4.919 4.340 0.000 0.000 0.248 14 Q C 0.567 176.358 176.000 -0.348 0.000 0.992 14 Q CA -0.112 55.497 55.803 -0.323 0.000 0.888 14 Q CB 1.186 29.888 28.738 -0.060 0.000 1.257 14 Q HN 0.861 nan 8.270 nan 0.000 0.462 15 G N 0.597 109.158 108.800 -0.397 0.000 3.234 15 G HA2 0.338 4.298 3.960 0.000 0.000 0.159 15 G HA3 0.338 4.298 3.960 0.000 0.000 0.159 15 G C -0.990 173.795 174.900 -0.191 0.000 1.175 15 G CA -0.416 44.510 45.100 -0.289 0.000 0.900 15 G HN 0.557 nan 8.290 nan 0.000 0.621 16 D N -0.409 119.885 120.400 -0.178 0.000 2.450 16 D HA 0.386 5.026 4.640 0.000 0.000 0.238 16 D C 0.191 176.365 176.300 -0.210 0.000 1.020 16 D CA -0.252 53.643 54.000 -0.174 0.000 1.010 16 D CB 2.152 42.844 40.800 -0.178 0.000 1.342 16 D HN 0.581 nan 8.370 nan 0.000 0.530 17 E N -0.431 119.550 120.200 -0.365 0.000 3.574 17 E HA -0.357 3.993 4.350 0.000 0.000 0.379 17 E C 1.168 177.553 176.600 -0.358 0.000 1.582 17 E CA 1.207 57.146 56.400 -0.768 0.000 1.849 17 E CB -0.638 28.588 29.700 -0.788 0.000 1.717 17 E HN 0.350 nan 8.360 nan 0.000 0.433 18 M N 0.959 120.466 119.600 -0.155 0.000 2.144 18 M HA -0.155 4.326 4.480 0.000 0.000 0.260 18 M C 2.297 178.602 176.300 0.009 0.000 1.067 18 M CA 2.828 58.148 55.300 0.033 0.000 1.095 18 M CB -0.496 32.163 32.600 0.099 0.000 1.365 18 M HN 0.595 nan 8.290 nan 0.000 0.406 19 T N -2.293 112.269 114.554 0.014 0.000 2.915 19 T HA -0.135 4.216 4.350 0.000 0.000 0.269 19 T C 1.891 176.653 174.700 0.104 0.000 1.071 19 T CA 1.332 63.485 62.100 0.088 0.000 1.132 19 T CB -0.562 68.363 68.868 0.094 0.000 0.878 19 T HN 0.513 nan 8.240 nan 0.000 0.479 20 R N 0.788 121.300 120.500 0.020 0.000 2.075 20 R HA -0.042 4.298 4.340 0.000 0.000 0.232 20 R C 2.137 178.518 176.300 0.135 0.000 1.126 20 R CA 1.104 57.238 56.100 0.056 0.000 0.963 20 R CB -0.337 29.957 30.300 -0.010 0.000 0.858 20 R HN 0.280 nan 8.270 nan 0.000 0.435 21 I N 1.334 121.949 120.570 0.074 0.000 2.142 21 I HA -0.283 3.887 4.170 0.000 0.000 0.240 21 I C 2.447 178.598 176.117 0.057 0.000 1.078 21 I CA 1.433 62.766 61.300 0.056 0.000 1.343 21 I CB -1.045 36.919 38.000 -0.060 0.000 1.046 21 I HN 0.262 nan 8.210 nan 0.000 0.405 22 I N -0.521 120.077 120.570 0.046 0.000 2.286 22 I HA -0.338 3.833 4.170 0.000 0.000 0.248 22 I C 2.645 178.845 176.117 0.138 0.000 1.115 22 I CA 1.356 62.687 61.300 0.051 0.000 1.392 22 I CB -0.426 37.626 38.000 0.086 0.000 1.065 22 I HN 0.432 nan 8.210 nan 0.000 0.418 23 W N 2.248 123.565 121.300 0.027 0.000 2.335 23 W HA -0.230 4.431 4.660 0.000 0.000 0.311 23 W C 2.336 178.848 176.519 -0.012 0.000 1.213 23 W CA 1.586 58.974 57.345 0.072 0.000 1.274 23 W CB -0.051 29.483 29.460 0.123 0.000 1.148 23 W HN 0.164 nan 8.180 nan 0.000 0.498 24 E N 0.489 120.793 120.200 0.173 0.000 2.106 24 E HA -0.169 4.181 4.350 0.000 0.000 0.192 24 E C 2.271 178.802 176.600 -0.115 0.000 0.984 24 E CA 1.109 57.520 56.400 0.019 0.000 0.806 24 E CB -0.833 28.929 29.700 0.103 0.000 0.750 24 E HN 0.430 nan 8.360 nan 0.000 0.458 25 L N 0.431 121.611 121.223 -0.071 0.000 2.083 25 L HA -0.136 4.204 4.340 0.000 0.000 0.209 25 L C 2.476 179.220 176.870 -0.211 0.000 1.083 25 L CA 0.767 55.550 54.840 -0.095 0.000 0.752 25 L CB -0.362 41.665 42.059 -0.053 0.000 0.899 25 L HN 0.100 nan 8.230 nan 0.000 0.433 26 I N -0.202 120.186 120.570 -0.302 0.000 2.202 26 I HA -0.291 3.879 4.170 0.000 0.000 0.242 26 I C 2.530 178.222 176.117 -0.708 0.000 1.091 26 I CA 1.415 62.432 61.300 -0.472 0.000 1.368 26 I CB -0.280 37.367 38.000 -0.589 0.000 1.058 26 I HN 0.220 nan 8.210 nan 0.000 0.410 27 K N 0.408 120.254 120.400 -0.924 0.000 2.026 27 K HA -0.227 4.093 4.320 0.000 0.000 0.208 27 K C 2.090 178.067 176.600 -1.039 0.000 1.048 27 K CA 1.513 57.012 56.287 -1.313 0.000 0.929 27 K CB -0.176 31.444 32.500 -1.466 0.000 0.713 27 K HN 0.130 nan 8.250 nan 0.000 0.439 28 E N 1.209 121.056 120.200 -0.588 0.000 2.072 28 E HA -0.130 4.220 4.350 0.000 0.000 0.191 28 E C 1.339 177.831 176.600 -0.179 0.000 0.985 28 E CA 1.507 57.742 56.400 -0.275 0.000 0.801 28 E CB 0.265 29.887 29.700 -0.129 0.000 0.750 28 E HN 0.192 nan 8.360 nan 0.000 0.452 29 K N -1.035 119.256 120.400 -0.183 0.000 2.335 29 K HA 0.203 4.523 4.320 0.000 0.000 0.195 29 K C 1.680 178.264 176.600 -0.026 0.000 1.058 29 K CA 0.336 56.568 56.287 -0.091 0.000 0.988 29 K CB 0.578 33.036 32.500 -0.068 0.000 0.880 29 K HN 0.103 nan 8.250 nan 0.000 0.513 30 L N 0.148 121.311 121.223 -0.099 0.000 2.609 30 L HA 0.162 4.503 4.340 0.000 0.000 0.230 30 L C 1.581 178.541 176.870 0.149 0.000 1.064 30 L CA 0.014 54.867 54.840 0.021 0.000 0.873 30 L CB 0.098 42.085 42.059 -0.120 0.000 1.139 30 L HN 0.036 nan 8.230 nan 0.000 0.490 31 I N -0.583 119.919 120.570 -0.115 0.000 3.098 31 I HA -0.009 4.161 4.170 0.000 0.000 0.241 31 I C 2.412 178.565 176.117 0.059 0.000 1.081 31 I CA 1.022 62.285 61.300 -0.061 0.000 1.487 31 I CB -1.222 36.507 38.000 -0.451 0.000 1.366 31 I HN 0.064 nan 8.210 nan 0.000 0.463 32 F N 1.817 121.653 119.950 -0.191 0.000 2.115 32 F HA -0.210 4.317 4.527 0.000 0.000 0.300 32 F C -0.115 175.546 175.800 -0.233 0.000 1.092 32 F CA 1.138 59.029 58.000 -0.181 0.000 1.245 32 F CB -1.915 36.987 39.000 -0.162 0.000 0.995 32 F HN 0.157 nan 8.300 nan 0.000 0.481 33 P HA -0.182 nan 4.420 nan 0.000 0.219 33 P C 0.313 177.210 177.300 -0.672 0.000 1.146 33 P CA 1.740 64.530 63.100 -0.516 0.000 0.808 33 P CB -0.191 31.004 31.700 -0.843 0.000 0.779 34 Y N -3.300 116.960 120.300 -0.067 0.000 2.426 34 Y HA 0.262 4.812 4.550 0.000 0.000 0.249 34 Y C 0.605 176.340 175.900 -0.274 0.000 1.103 34 Y CA -0.308 57.703 58.100 -0.148 0.000 1.256 34 Y CB 0.458 38.845 38.460 -0.122 0.000 1.208 34 Y HN -0.355 nan 8.280 nan 0.000 0.519 35 V N 0.874 120.699 119.914 -0.147 0.000 2.588 35 V HA 0.339 4.460 4.120 0.000 0.000 0.304 35 V C -0.863 175.179 176.094 -0.087 0.000 1.042 35 V CA -1.101 61.091 62.300 -0.180 0.000 0.877 35 V CB 2.171 33.817 31.823 -0.295 0.000 0.996 35 V HN -0.024 nan 8.190 nan 0.000 0.425 36 E N 4.197 124.345 120.200 -0.087 0.000 2.115 36 E HA 0.652 5.002 4.350 0.000 0.000 0.282 36 E C -1.320 175.248 176.600 -0.054 0.000 0.987 36 E CA -0.019 56.328 56.400 -0.088 0.000 0.797 36 E CB 0.844 30.497 29.700 -0.078 0.000 1.086 36 E HN 0.605 nan 8.360 nan 0.000 0.397 37 L N 3.108 124.296 121.223 -0.059 0.000 2.354 37 L HA 0.422 4.762 4.340 0.000 0.000 0.264 37 L C -0.535 176.318 176.870 -0.029 0.000 1.008 37 L CA -1.149 53.689 54.840 -0.003 0.000 0.819 37 L CB 1.928 44.039 42.059 0.086 0.000 1.339 37 L HN 0.470 nan 8.230 nan 0.000 0.420 38 D N 2.594 122.998 120.400 0.007 0.000 2.564 38 D HA 0.161 4.801 4.640 0.000 0.000 0.226 38 D C -0.841 175.462 176.300 0.004 0.000 1.149 38 D CA -0.264 53.723 54.000 -0.021 0.000 0.994 38 D CB 0.388 41.215 40.800 0.046 0.000 1.029 38 D HN 0.091 nan 8.370 nan 0.000 0.517 39 L N 4.132 125.329 121.223 -0.044 0.000 2.281 39 L HA 0.281 4.621 4.340 0.000 0.000 0.285 39 L C -0.859 175.953 176.870 -0.096 0.000 1.074 39 L CA -0.325 54.538 54.840 0.038 0.000 0.817 39 L CB 0.375 42.498 42.059 0.106 0.000 1.168 39 L HN 0.417 nan 8.230 nan 0.000 0.434 40 H N 2.427 121.483 119.070 -0.023 0.000 2.690 40 H HA 0.358 4.914 4.556 0.001 0.000 0.280 40 H C -0.032 175.307 175.328 0.017 0.000 1.138 40 H CA -0.290 55.736 56.048 -0.036 0.000 1.241 40 H CB 0.774 30.533 29.762 -0.005 0.000 1.394 40 H HN 0.480 nan 8.280 nan 0.000 0.489 41 S N 2.754 118.436 115.700 -0.031 0.000 2.537 41 S HA 0.363 4.834 4.470 0.000 0.000 0.275 41 S C -0.705 173.723 174.600 -0.287 0.000 1.272 41 S CA -0.560 57.640 58.200 0.001 0.000 1.050 41 S CB 0.497 63.730 63.200 0.056 0.000 0.961 41 S HN 0.450 nan 8.310 nan 0.000 0.496 42 Y N 0.745 121.088 120.300 0.072 0.000 2.329 42 Y HA 0.268 4.819 4.550 0.001 0.000 0.328 42 Y C -0.243 175.655 175.900 -0.003 0.000 0.992 42 Y CA -1.112 57.004 58.100 0.026 0.000 1.151 42 Y CB 1.218 39.684 38.460 0.010 0.000 1.150 42 Y HN 0.518 nan 8.280 nan 0.000 0.450 43 D N 4.313 124.759 120.400 0.077 0.000 2.365 43 D HA 0.178 4.819 4.640 0.000 0.000 0.237 43 D C 0.077 176.369 176.300 -0.013 0.000 1.190 43 D CA 0.193 54.206 54.000 0.022 0.000 0.867 43 D CB 0.775 41.580 40.800 0.007 0.000 1.050 43 D HN 0.648 nan 8.370 nan 0.000 0.491 44 L N 3.224 124.414 121.223 -0.055 0.000 2.728 44 L HA 0.301 4.641 4.340 0.000 0.000 0.235 44 L C 1.401 178.190 176.870 -0.134 0.000 1.197 44 L CA -0.552 54.228 54.840 -0.099 0.000 0.992 44 L CB -0.020 41.970 42.059 -0.116 0.000 1.263 44 L HN 0.341 nan 8.230 nan 0.000 0.484 45 G N -0.006 108.723 108.800 -0.118 0.000 2.554 45 G HA2 0.077 4.037 3.960 0.000 0.000 0.238 45 G HA3 0.077 4.037 3.960 0.000 0.000 0.238 45 G C 0.893 175.692 174.900 -0.168 0.000 1.259 45 G CA -0.394 44.625 45.100 -0.134 0.000 0.843 45 G HN 0.121 nan 8.290 nan 0.000 0.582 46 I N 0.643 121.072 120.570 -0.235 0.000 2.335 46 I HA -0.148 4.023 4.170 0.000 0.000 0.251 46 I C 2.350 178.326 176.117 -0.235 0.000 1.129 46 I CA 1.677 62.797 61.300 -0.301 0.000 1.402 46 I CB -0.091 37.562 38.000 -0.578 0.000 1.069 46 I HN 0.668 nan 8.210 nan 0.000 0.424 47 E N -0.101 119.998 120.200 -0.170 0.000 2.072 47 E HA -0.195 4.155 4.350 0.000 0.000 0.190 47 E C 2.001 178.566 176.600 -0.058 0.000 0.982 47 E CA 1.309 57.675 56.400 -0.057 0.000 0.803 47 E CB -0.374 29.338 29.700 0.021 0.000 0.755 47 E HN 0.501 nan 8.360 nan 0.000 0.453 48 N N 0.277 118.930 118.700 -0.079 0.000 2.331 48 N HA -0.050 4.690 4.740 0.000 0.000 0.180 48 N C 1.462 176.884 175.510 -0.146 0.000 1.019 48 N CA 0.734 53.737 53.050 -0.079 0.000 0.881 48 N CB 0.200 38.654 38.487 -0.056 0.000 0.972 48 N HN -0.018 nan 8.380 nan 0.000 0.435 49 R N -0.350 120.020 120.500 -0.217 0.000 2.073 49 R HA -0.067 4.273 4.340 0.000 0.000 0.229 49 R C 1.383 177.341 176.300 -0.572 0.000 1.120 49 R CA 1.440 57.313 56.100 -0.377 0.000 0.967 49 R CB -0.257 29.801 30.300 -0.403 0.000 0.862 49 R HN 0.317 nan 8.270 nan 0.000 0.436 50 D N 0.322 120.497 120.400 -0.375 0.000 2.117 50 D HA -0.107 4.533 4.640 0.000 0.000 0.197 50 D C 1.767 178.025 176.300 -0.070 0.000 0.987 50 D CA 1.420 55.331 54.000 -0.147 0.000 0.829 50 D CB 0.045 40.955 40.800 0.183 0.000 0.961 50 D HN 0.218 nan 8.370 nan 0.000 0.460 51 A N -0.451 122.330 122.820 -0.064 0.000 1.902 51 A HA -0.133 4.188 4.320 0.000 0.000 0.217 51 A C 2.237 179.788 177.584 -0.054 0.000 1.181 51 A CA 2.370 54.393 52.037 -0.023 0.000 0.623 51 A CB -1.093 17.897 19.000 -0.015 0.000 0.818 51 A HN 0.438 nan 8.150 nan 0.000 0.443 52 T N -3.710 110.768 114.554 -0.127 0.000 3.188 52 T HA 0.130 4.481 4.350 0.000 0.000 0.250 52 T C 0.366 174.953 174.700 -0.187 0.000 1.077 52 T CA 0.280 62.307 62.100 -0.120 0.000 0.967 52 T CB -0.459 68.344 68.868 -0.108 0.000 1.006 52 T HN 0.461 nan 8.240 nan 0.000 0.552 53 N N 2.095 120.619 118.700 -0.294 0.000 2.735 53 N HA -0.204 4.536 4.740 0.000 0.000 0.248 53 N C 0.104 175.222 175.510 -0.653 0.000 1.083 53 N CA 1.259 54.057 53.050 -0.420 0.000 0.703 53 N CB -1.601 36.886 38.487 -0.001 0.000 1.005 53 N HN 0.693 nan 8.380 nan 0.000 0.550 54 D N -1.472 118.435 120.400 -0.822 0.000 3.079 54 D HA -0.237 4.404 4.640 0.000 0.000 0.214 54 D C 1.131 177.277 176.300 -0.257 0.000 1.145 54 D CA 1.865 55.523 54.000 -0.570 0.000 0.958 54 D CB -0.631 39.841 40.800 -0.546 0.000 1.117 54 D HN 0.588 nan 8.370 nan 0.000 0.416 55 Q N 0.095 119.782 119.800 -0.189 0.000 2.167 55 Q HA 0.005 4.345 4.340 0.000 0.000 0.202 55 Q C 2.089 178.051 176.000 -0.064 0.000 0.970 55 Q CA 1.903 57.653 55.803 -0.089 0.000 0.855 55 Q CB -0.383 28.324 28.738 -0.052 0.000 0.911 55 Q HN 0.429 nan 8.270 nan 0.000 0.438 56 V N -0.065 119.809 119.914 -0.067 0.000 2.469 56 V HA -0.277 3.844 4.120 0.000 0.000 0.251 56 V C 1.688 177.761 176.094 -0.035 0.000 1.064 56 V CA 2.520 64.825 62.300 0.008 0.000 1.066 56 V CB -0.616 31.214 31.823 0.012 0.000 0.667 56 V HN 0.560 nan 8.190 nan 0.000 0.461 57 T N -0.333 114.163 114.554 -0.096 0.000 2.777 57 T HA -0.176 4.175 4.350 0.000 0.000 0.266 57 T C 1.871 176.499 174.700 -0.120 0.000 1.040 57 T CA 1.804 63.837 62.100 -0.112 0.000 1.141 57 T CB -0.199 68.602 68.868 -0.112 0.000 0.868 57 T HN 0.512 nan 8.240 nan 0.000 0.444 58 K N 0.692 121.036 120.400 -0.094 0.000 2.155 58 K HA -0.067 4.253 4.320 0.000 0.000 0.203 58 K C 1.998 178.531 176.600 -0.113 0.000 1.052 58 K CA 1.123 57.361 56.287 -0.081 0.000 0.948 58 K CB -0.043 32.429 32.500 -0.045 0.000 0.728 58 K HN 0.243 nan 8.250 nan 0.000 0.448 59 D N 0.805 121.137 120.400 -0.113 0.000 2.144 59 D HA -0.124 4.517 4.640 0.000 0.000 0.200 59 D C 1.807 177.839 176.300 -0.446 0.000 0.978 59 D CA 1.123 55.045 54.000 -0.131 0.000 0.833 59 D CB -0.078 40.758 40.800 0.061 0.000 0.961 59 D HN 0.182 nan 8.370 nan 0.000 0.470 60 A N 1.256 123.684 122.820 -0.653 0.000 1.873 60 A HA -0.023 4.297 4.320 0.000 0.000 0.215 60 A C 2.355 179.674 177.584 -0.441 0.000 1.186 60 A CA 2.131 53.606 52.037 -0.936 0.000 0.616 60 A CB -0.750 17.900 19.000 -0.583 0.000 0.823 60 A HN 0.225 nan 8.150 nan 0.000 0.442 61 A N -0.440 122.223 122.820 -0.261 0.000 1.883 61 A HA -0.203 4.117 4.320 0.000 0.000 0.217 61 A C 1.958 179.463 177.584 -0.131 0.000 1.186 61 A CA 2.221 54.166 52.037 -0.154 0.000 0.624 61 A CB -0.549 18.391 19.000 -0.101 0.000 0.822 61 A HN 0.476 nan 8.150 nan 0.000 0.444 62 E N -0.253 119.867 120.200 -0.134 0.000 2.153 62 E HA -0.019 4.332 4.350 0.000 0.000 0.194 62 E C 2.093 178.633 176.600 -0.100 0.000 0.988 62 E CA 1.221 57.564 56.400 -0.095 0.000 0.811 62 E CB -0.406 29.252 29.700 -0.070 0.000 0.746 62 E HN 0.538 nan 8.360 nan 0.000 0.466 63 A N 0.195 122.934 122.820 -0.135 0.000 1.969 63 A HA -0.123 4.198 4.320 0.000 0.000 0.218 63 A C 2.188 179.773 177.584 0.002 0.000 1.169 63 A CA 1.098 53.114 52.037 -0.035 0.000 0.635 63 A CB -0.539 18.442 19.000 -0.032 0.000 0.810 63 A HN 0.283 nan 8.150 nan 0.000 0.445 64 I N -0.633 119.906 120.570 -0.052 0.000 2.315 64 I HA -0.242 3.928 4.170 0.000 0.000 0.248 64 I C 2.370 178.470 176.117 -0.029 0.000 1.117 64 I CA 1.298 62.587 61.300 -0.018 0.000 1.404 64 I CB -0.283 37.690 38.000 -0.044 0.000 1.071 64 I HN 0.294 nan 8.210 nan 0.000 0.419 65 K N 0.894 121.259 120.400 -0.058 0.000 2.057 65 K HA -0.226 4.094 4.320 0.000 0.000 0.207 65 K C 2.194 178.739 176.600 -0.092 0.000 1.049 65 K CA 1.345 57.597 56.287 -0.059 0.000 0.931 65 K CB -0.112 32.352 32.500 -0.059 0.000 0.714 65 K HN 0.225 nan 8.250 nan 0.000 0.440 66 K N 0.204 120.503 120.400 -0.168 0.000 2.031 66 K HA -0.113 4.208 4.320 0.000 0.000 0.205 66 K C 1.712 178.078 176.600 -0.390 0.000 1.049 66 K CA 1.153 57.251 56.287 -0.314 0.000 0.939 66 K CB 0.130 32.344 32.500 -0.477 0.000 0.717 66 K HN 0.253 nan 8.250 nan 0.000 0.438 67 H N 0.101 119.125 119.070 -0.076 0.000 2.563 67 H HA 0.142 4.699 4.556 0.001 0.000 0.264 67 H C 0.331 175.648 175.328 -0.018 0.000 0.957 67 H CA 0.471 56.476 56.048 -0.071 0.000 1.173 67 H CB 0.518 30.196 29.762 -0.141 0.000 1.420 67 H HN 0.349 nan 8.280 nan 0.000 0.551 68 N N -0.128 118.614 118.700 0.069 0.000 2.936 68 N HA -0.177 4.563 4.740 0.000 0.000 0.236 68 N C -0.018 175.568 175.510 0.126 0.000 0.930 68 N CA 1.017 54.118 53.050 0.085 0.000 0.966 68 N CB -1.077 37.463 38.487 0.089 0.000 1.090 68 N HN 0.281 nan 8.380 nan 0.000 0.592 69 V N -0.558 119.426 119.914 0.117 0.000 2.777 69 V HA 0.830 4.950 4.120 0.000 0.000 0.306 69 V C -0.385 175.743 176.094 0.056 0.000 1.112 69 V CA 0.204 62.569 62.300 0.108 0.000 0.917 69 V CB 1.633 33.542 31.823 0.144 0.000 1.018 69 V HN 0.287 nan 8.190 nan 0.000 0.426 70 G N 4.280 113.089 108.800 0.015 0.000 2.620 70 G HA2 0.725 4.685 3.960 0.000 0.000 0.301 70 G HA3 0.725 4.685 3.960 0.000 0.000 0.301 70 G C -1.194 173.666 174.900 -0.066 0.000 1.347 70 G CA -0.167 44.921 45.100 -0.019 0.000 0.971 70 G HN 1.689 nan 8.290 nan 0.000 0.488 71 V N -1.234 118.613 119.914 -0.111 0.000 2.525 71 V HA 0.829 4.950 4.120 0.000 0.000 0.299 71 V C -0.607 175.471 176.094 -0.027 0.000 1.034 71 V CA -1.191 61.015 62.300 -0.157 0.000 0.863 71 V CB 1.413 32.899 31.823 -0.562 0.000 0.999 71 V HN 0.843 nan 8.190 nan 0.000 0.423 72 K N 3.685 124.058 120.400 -0.045 0.000 2.316 72 K HA 0.700 5.020 4.320 0.000 0.000 0.251 72 K C -0.888 175.425 176.600 -0.478 0.000 0.934 72 K CA -0.482 55.660 56.287 -0.243 0.000 0.802 72 K CB 2.082 34.470 32.500 -0.187 0.000 1.171 72 K HN 1.004 nan 8.250 nan 0.000 0.426 73 C N 3.294 122.015 119.300 -0.966 0.000 2.405 73 C HA 0.679 5.140 4.460 0.000 0.000 0.365 73 C C 0.614 175.346 174.990 -0.430 0.000 1.233 73 C CA -0.449 58.005 59.018 -0.940 0.000 2.230 73 C CB -0.131 26.746 27.740 -1.438 0.000 2.443 73 C HN 0.913 nan 8.230 nan 0.000 0.556 74 A N 4.376 127.044 122.820 -0.254 0.000 2.561 74 A HA 0.500 4.820 4.320 0.000 0.000 0.234 74 A C 0.594 178.076 177.584 -0.170 0.000 1.055 74 A CA 0.871 52.807 52.037 -0.169 0.000 0.756 74 A CB -0.083 18.874 19.000 -0.072 0.000 0.986 74 A HN 1.267 nan 8.150 nan 0.000 0.505 75 T N -0.374 114.098 114.554 -0.138 0.000 2.901 75 T HA 0.678 5.028 4.350 0.000 0.000 0.293 75 T C -0.250 174.395 174.700 -0.092 0.000 1.084 75 T CA -0.665 61.355 62.100 -0.133 0.000 1.008 75 T CB 0.883 69.667 68.868 -0.140 0.000 1.170 75 T HN 0.436 nan 8.240 nan 0.000 0.509 76 I N 1.598 122.108 120.570 -0.101 0.000 2.428 76 I HA 0.310 4.480 4.170 0.000 0.000 0.289 76 I C 0.175 176.269 176.117 -0.039 0.000 1.019 76 I CA -0.431 60.829 61.300 -0.067 0.000 1.351 76 I CB 1.400 39.339 38.000 -0.101 0.000 1.412 76 I HN 0.687 nan 8.210 nan 0.000 0.513 77 T N 7.124 121.678 114.554 -0.001 0.000 2.821 77 T HA 0.330 4.680 4.350 0.000 0.000 0.307 77 T C -2.333 172.393 174.700 0.042 0.000 1.034 77 T CA -1.227 60.889 62.100 0.027 0.000 0.953 77 T CB 0.959 69.845 68.868 0.030 0.000 0.968 77 T HN 0.293 nan 8.240 nan 0.000 0.462 78 P HA 0.206 nan 4.420 nan 0.000 0.267 78 P C -0.501 176.822 177.300 0.039 0.000 1.205 78 P CA -0.242 62.897 63.100 0.066 0.000 0.765 78 P CB 0.560 32.312 31.700 0.087 0.000 0.828 79 D N 0.932 121.357 120.400 0.042 0.000 2.687 79 D HA 0.168 4.808 4.640 0.000 0.000 0.264 79 D C 0.718 177.031 176.300 0.023 0.000 1.091 79 D CA -0.628 53.384 54.000 0.020 0.000 1.123 79 D CB 0.448 41.261 40.800 0.022 0.000 1.407 79 D HN 0.057 nan 8.370 nan 0.000 0.591 80 E N 0.026 120.231 120.200 0.009 0.000 2.086 80 E HA -0.224 4.126 4.350 0.000 0.000 0.200 80 E C 1.761 178.379 176.600 0.029 0.000 1.012 80 E CA 1.833 58.238 56.400 0.009 0.000 0.812 80 E CB -0.146 29.554 29.700 0.000 0.000 0.743 80 E HN 0.535 nan 8.360 nan 0.000 0.453 81 K N 0.215 120.638 120.400 0.037 0.000 2.103 81 K HA -0.151 4.169 4.320 0.000 0.000 0.207 81 K C 1.946 178.595 176.600 0.081 0.000 1.048 81 K CA 0.970 57.285 56.287 0.047 0.000 0.930 81 K CB 0.164 32.690 32.500 0.044 0.000 0.716 81 K HN -0.062 nan 8.250 nan 0.000 0.444 82 R N 0.238 120.810 120.500 0.120 0.000 2.090 82 R HA -0.039 4.301 4.340 0.000 0.000 0.228 82 R C 2.272 178.726 176.300 0.257 0.000 1.110 82 R CA 0.737 56.977 56.100 0.232 0.000 0.973 82 R CB -0.747 29.685 30.300 0.220 0.000 0.869 82 R HN 0.108 nan 8.270 nan 0.000 0.440 83 V N 1.412 121.408 119.914 0.137 0.000 2.343 83 V HA -0.228 3.892 4.120 0.000 0.000 0.247 83 V C 2.433 178.590 176.094 0.105 0.000 1.051 83 V CA 2.017 64.378 62.300 0.103 0.000 1.036 83 V CB -0.429 31.404 31.823 0.016 0.000 0.654 83 V HN 0.403 nan 8.190 nan 0.000 0.451 84 E N -0.190 120.053 120.200 0.071 0.000 2.152 84 E HA -0.240 4.110 4.350 0.000 0.000 0.192 84 E C 2.230 178.843 176.600 0.022 0.000 0.983 84 E CA 1.164 57.589 56.400 0.041 0.000 0.818 84 E CB -0.032 29.681 29.700 0.021 0.000 0.758 84 E HN 0.715 nan 8.360 nan 0.000 0.467 85 E N -0.621 119.588 120.200 0.016 0.000 2.047 85 E HA -0.150 4.201 4.350 0.000 0.000 0.191 85 E C 0.956 177.386 176.600 -0.284 0.000 0.987 85 E CA 1.036 57.338 56.400 -0.163 0.000 0.799 85 E CB 0.017 29.570 29.700 -0.244 0.000 0.752 85 E HN 0.313 nan 8.360 nan 0.000 0.449 86 F N 0.277 120.264 119.950 0.062 0.000 2.678 86 F HA 0.260 4.788 4.527 0.001 0.000 0.305 86 F C 0.044 175.885 175.800 0.069 0.000 1.090 86 F CA -0.305 57.738 58.000 0.071 0.000 1.272 86 F CB 0.740 39.791 39.000 0.085 0.000 1.060 86 F HN -0.240 nan 8.300 nan 0.000 0.576 87 K N 1.502 122.014 120.400 0.188 0.000 3.257 87 K HA -0.177 4.144 4.320 0.000 0.000 0.270 87 K C -0.459 176.233 176.600 0.153 0.000 0.984 87 K CA 0.340 56.705 56.287 0.130 0.000 0.739 87 K CB -2.052 30.507 32.500 0.099 0.000 1.351 87 K HN 0.389 nan 8.250 nan 0.000 0.463 88 L N 0.436 121.758 121.223 0.164 0.000 2.436 88 L HA 0.117 4.457 4.340 0.000 0.000 0.265 88 L C 1.989 178.895 176.870 0.060 0.000 1.168 88 L CA -0.255 54.683 54.840 0.165 0.000 0.815 88 L CB 0.393 42.545 42.059 0.155 0.000 1.109 88 L HN 0.148 nan 8.230 nan 0.000 0.462 89 K N 0.521 120.975 120.400 0.090 0.000 2.103 89 K HA -0.006 4.315 4.320 0.000 0.000 0.204 89 K C 0.067 176.508 176.600 -0.265 0.000 1.052 89 K CA 1.030 57.312 56.287 -0.008 0.000 0.945 89 K CB 0.114 32.703 32.500 0.148 0.000 0.722 89 K HN 0.558 nan 8.250 nan 0.000 0.443 90 Q N -0.768 118.631 119.800 -0.669 0.000 2.615 90 Q HA 0.344 4.684 4.340 0.000 0.000 0.298 90 Q C -1.079 174.375 176.000 -0.910 0.000 1.023 90 Q CA -0.650 54.632 55.803 -0.868 0.000 0.768 90 Q CB 1.833 29.829 28.738 -1.238 0.000 1.500 90 Q HN -0.025 nan 8.270 nan 0.000 0.441 91 M N 1.964 121.231 119.600 -0.555 0.000 3.213 91 M HA 0.202 4.683 4.480 0.000 0.000 0.275 91 M C -1.345 174.801 176.300 -0.257 0.000 1.424 91 M CA -0.108 55.007 55.300 -0.308 0.000 1.561 91 M CB 0.062 32.569 32.600 -0.156 0.000 1.109 91 M HN 0.434 nan 8.290 nan 0.000 0.552 92 W N 3.248 124.544 121.300 -0.008 0.000 2.274 92 W HA -0.013 4.647 4.660 0.000 0.000 0.345 92 W C 0.581 177.090 176.519 -0.016 0.000 1.265 92 W CA -0.313 57.023 57.345 -0.015 0.000 1.293 92 W CB 0.190 29.633 29.460 -0.028 0.000 1.175 92 W HN 0.351 nan 8.180 nan 0.000 0.577 93 K N 1.501 122.057 120.400 0.260 0.000 2.126 93 K HA 0.187 4.507 4.320 0.000 0.000 0.257 93 K C 0.390 177.055 176.600 0.108 0.000 1.007 93 K CA -0.739 55.629 56.287 0.135 0.000 0.928 93 K CB 0.972 33.537 32.500 0.108 0.000 1.013 93 K HN 0.396 nan 8.250 nan 0.000 0.473 94 S N 2.500 118.242 115.700 0.070 0.000 2.575 94 S HA 0.021 4.491 4.470 0.000 0.000 0.295 94 S C -1.316 173.297 174.600 0.022 0.000 1.267 94 S CA -1.211 57.017 58.200 0.046 0.000 1.074 94 S CB 0.353 63.589 63.200 0.060 0.000 0.829 94 S HN 0.399 nan 8.310 nan 0.000 0.497 95 P HA -0.064 nan 4.420 nan 0.000 0.223 95 P C 0.780 178.052 177.300 -0.047 0.000 1.151 95 P CA 0.804 63.880 63.100 -0.040 0.000 0.787 95 P CB 0.044 31.700 31.700 -0.074 0.000 0.788 96 N N 0.445 119.117 118.700 -0.045 0.000 2.142 96 N HA -0.081 4.659 4.740 0.000 0.000 0.186 96 N C 2.178 177.661 175.510 -0.046 0.000 1.023 96 N CA 1.606 54.620 53.050 -0.061 0.000 0.852 96 N CB -1.044 37.400 38.487 -0.072 0.000 0.998 96 N HN 0.199 nan 8.380 nan 0.000 0.424 97 G N 0.541 109.337 108.800 -0.006 0.000 2.418 97 G HA2 -0.211 3.750 3.960 0.000 0.000 0.217 97 G HA3 -0.211 3.750 3.960 0.000 0.000 0.217 97 G C 1.612 176.514 174.900 0.003 0.000 1.158 97 G CA 1.302 46.410 45.100 0.014 0.000 0.771 97 G HN 0.248 nan 8.290 nan 0.000 0.545 98 T N 1.369 115.925 114.554 0.004 0.000 2.708 98 T HA -0.060 4.290 4.350 0.000 0.000 0.266 98 T C 2.399 177.093 174.700 -0.010 0.000 1.037 98 T CA 1.088 63.190 62.100 0.003 0.000 1.146 98 T CB -0.173 68.692 68.868 -0.005 0.000 0.865 98 T HN 0.243 nan 8.240 nan 0.000 0.435 99 I N 0.649 121.199 120.570 -0.033 0.000 2.179 99 I HA -0.191 3.979 4.170 0.000 0.000 0.242 99 I C 2.805 178.906 176.117 -0.026 0.000 1.088 99 I CA 1.426 62.699 61.300 -0.045 0.000 1.357 99 I CB -0.328 37.631 38.000 -0.069 0.000 1.051 99 I HN 0.121 nan 8.210 nan 0.000 0.409 100 R N 0.525 121.007 120.500 -0.030 0.000 2.096 100 R HA -0.173 4.167 4.340 0.000 0.000 0.235 100 R C 2.220 178.550 176.300 0.050 0.000 1.127 100 R CA 1.508 57.596 56.100 -0.020 0.000 0.968 100 R CB -0.575 29.684 30.300 -0.068 0.000 0.861 100 R HN 0.450 nan 8.270 nan 0.000 0.440 101 N N 1.199 119.938 118.700 0.064 0.000 2.223 101 N HA -0.139 4.601 4.740 0.000 0.000 0.185 101 N C 1.619 177.238 175.510 0.182 0.000 1.016 101 N CA 1.178 54.327 53.050 0.165 0.000 0.863 101 N CB 0.131 38.664 38.487 0.077 0.000 0.983 101 N HN 0.234 nan 8.380 nan 0.000 0.429 102 I N 0.074 120.695 120.570 0.085 0.000 2.400 102 I HA -0.176 3.995 4.170 0.000 0.000 0.248 102 I C 1.701 177.837 176.117 0.033 0.000 1.109 102 I CA 0.408 61.741 61.300 0.055 0.000 1.425 102 I CB 0.062 38.070 38.000 0.014 0.000 1.094 102 I HN 0.080 nan 8.210 nan 0.000 0.425 103 L N 0.276 121.510 121.223 0.019 0.000 2.127 103 L HA 0.262 4.602 4.340 0.000 0.000 0.203 103 L C 1.228 178.101 176.870 0.005 0.000 1.080 103 L CA 1.176 56.017 54.840 0.002 0.000 0.768 103 L CB -1.314 40.736 42.059 -0.014 0.000 0.924 103 L HN 0.356 nan 8.230 nan 0.000 0.444 104 G N -1.567 107.249 108.800 0.026 0.000 2.860 104 G HA2 0.315 4.276 3.960 0.000 0.000 0.553 104 G HA3 0.315 4.276 3.960 0.000 0.000 0.553 104 G C 0.261 175.169 174.900 0.013 0.000 1.439 104 G CA -0.266 44.843 45.100 0.015 0.000 0.879 104 G HN 1.061 nan 8.290 nan 0.000 0.545 105 G N -2.042 106.780 108.800 0.036 0.000 2.306 105 G HA2 0.567 4.527 3.960 0.000 0.000 0.262 105 G HA3 0.567 4.527 3.960 0.000 0.000 0.262 105 G C -0.384 174.543 174.900 0.045 0.000 1.263 105 G CA 0.470 45.601 45.100 0.051 0.000 1.088 105 G HN 2.161 nan 8.290 nan 0.000 0.489 106 T N -0.029 114.519 114.554 -0.010 0.000 2.861 106 T HA 0.590 4.940 4.350 0.000 0.000 0.287 106 T C -0.346 174.181 174.700 -0.290 0.000 1.003 106 T CA -0.334 61.665 62.100 -0.168 0.000 0.977 106 T CB 1.996 70.721 68.868 -0.238 0.000 0.996 106 T HN 1.030 nan 8.240 nan 0.000 0.448 107 V N 3.969 123.684 119.914 -0.331 0.000 2.333 107 V HA 0.405 4.526 4.120 0.000 0.000 0.274 107 V C -0.723 175.186 176.094 -0.309 0.000 1.028 107 V CA -0.692 61.463 62.300 -0.242 0.000 0.851 107 V CB -0.190 31.519 31.823 -0.190 0.000 1.000 107 V HN 0.750 nan 8.190 nan 0.000 0.456 108 F N 5.333 125.273 119.950 -0.017 0.000 2.404 108 F HA 0.555 5.082 4.527 0.000 0.000 0.358 108 F C 0.934 176.715 175.800 -0.031 0.000 1.120 108 F CA -0.376 57.617 58.000 -0.011 0.000 1.144 108 F CB 0.806 39.804 39.000 -0.003 0.000 1.133 108 F HN 0.324 nan 8.300 nan 0.000 0.495 109 R N 3.089 123.655 120.500 0.110 0.000 2.562 109 R HA 0.571 4.911 4.340 0.000 0.000 0.298 109 R C -0.890 175.430 176.300 0.032 0.000 0.961 109 R CA -0.797 55.324 56.100 0.035 0.000 0.881 109 R CB 2.620 32.899 30.300 -0.035 0.000 1.159 109 R HN 0.682 nan 8.270 nan 0.000 0.450 110 E N 1.170 121.369 120.200 -0.002 0.000 2.372 110 E HA 0.491 4.841 4.350 0.000 0.000 0.279 110 E C -1.364 175.167 176.600 -0.115 0.000 0.946 110 E CA -0.657 55.711 56.400 -0.053 0.000 0.769 110 E CB 2.387 32.070 29.700 -0.027 0.000 1.230 110 E HN 0.690 nan 8.360 nan 0.000 0.442 111 A N 3.371 126.051 122.820 -0.233 0.000 2.366 111 A HA 0.458 4.778 4.320 0.000 0.000 0.249 111 A C -0.167 177.266 177.584 -0.251 0.000 1.084 111 A CA -0.188 51.684 52.037 -0.275 0.000 0.794 111 A CB 0.226 18.898 19.000 -0.546 0.000 1.034 111 A HN 0.549 nan 8.150 nan 0.000 0.491 112 I N 2.797 123.232 120.570 -0.224 0.000 2.328 112 I HA 0.212 4.383 4.170 0.000 0.000 0.287 112 I C -0.644 175.380 176.117 -0.155 0.000 1.012 112 I CA -0.351 60.804 61.300 -0.241 0.000 1.195 112 I CB 0.875 38.607 38.000 -0.445 0.000 1.350 112 I HN 0.371 nan 8.210 nan 0.000 0.464 113 I N 5.519 126.026 120.570 -0.105 0.000 2.385 113 I HA 0.311 4.481 4.170 0.000 0.000 0.294 113 I C -0.101 176.021 176.117 0.007 0.000 0.988 113 I CA -0.444 60.833 61.300 -0.037 0.000 1.265 113 I CB 1.434 39.417 38.000 -0.028 0.000 1.388 113 I HN 0.536 nan 8.210 nan 0.000 0.480 114 C N 5.500 124.818 119.300 0.031 0.000 2.408 114 C HA 0.300 4.760 4.460 0.000 0.000 0.321 114 C C 1.705 176.726 174.990 0.052 0.000 1.245 114 C CA -0.849 58.196 59.018 0.045 0.000 1.523 114 C CB 1.798 29.567 27.740 0.049 0.000 2.178 114 C HN 0.804 nan 8.230 nan 0.000 0.488 115 K N 1.835 122.266 120.400 0.051 0.000 2.209 115 K HA -0.137 4.183 4.320 0.000 0.000 0.204 115 K C 1.395 178.021 176.600 0.044 0.000 1.048 115 K CA 1.433 57.750 56.287 0.049 0.000 0.940 115 K CB 0.027 32.554 32.500 0.045 0.000 0.729 115 K HN 0.751 nan 8.250 nan 0.000 0.451 116 N N 0.662 119.387 118.700 0.042 0.000 2.322 116 N HA -0.033 4.707 4.740 0.000 0.000 0.194 116 N C -0.189 175.338 175.510 0.028 0.000 1.126 116 N CA 0.239 53.309 53.050 0.032 0.000 0.845 116 N CB 0.339 38.844 38.487 0.030 0.000 0.976 116 N HN -0.003 nan 8.380 nan 0.000 0.475 117 I N 2.282 122.874 120.570 0.036 0.000 2.328 117 I HA 0.399 4.569 4.170 0.000 0.000 0.287 117 I C -2.278 173.860 176.117 0.036 0.000 1.012 117 I CA -2.464 58.855 61.300 0.031 0.000 1.195 117 I CB 0.831 38.853 38.000 0.036 0.000 1.350 117 I HN -0.236 nan 8.210 nan 0.000 0.464 118 P HA 0.306 nan 4.420 nan 0.000 0.271 118 P C -0.171 177.130 177.300 0.002 0.000 1.218 118 P CA -0.285 62.818 63.100 0.006 0.000 0.780 118 P CB 0.736 32.430 31.700 -0.011 0.000 0.901 119 R N 1.322 121.812 120.500 -0.016 0.000 2.553 119 R HA 0.394 4.734 4.340 0.000 0.000 0.263 119 R C 1.163 177.389 176.300 -0.123 0.000 1.066 119 R CA -0.767 55.300 56.100 -0.055 0.000 1.135 119 R CB 0.481 30.722 30.300 -0.098 0.000 1.148 119 R HN 0.418 nan 8.270 nan 0.000 0.558 120 L N 0.528 121.646 121.223 -0.176 0.000 2.307 120 L HA 0.122 4.462 4.340 0.000 0.000 0.211 120 L C 0.192 176.875 176.870 -0.311 0.000 1.099 120 L CA 0.419 55.141 54.840 -0.195 0.000 0.816 120 L CB 0.443 42.404 42.059 -0.163 0.000 0.952 120 L HN 0.242 nan 8.230 nan 0.000 0.455 121 V N 0.366 119.970 119.914 -0.516 0.000 2.350 121 V HA 0.065 4.186 4.120 0.000 0.000 0.276 121 V C 1.286 177.031 176.094 -0.582 0.000 1.028 121 V CA 0.124 61.968 62.300 -0.759 0.000 0.860 121 V CB 1.384 32.202 31.823 -1.675 0.000 0.990 121 V HN 0.317 nan 8.190 nan 0.000 0.453 122 S N 4.039 119.513 115.700 -0.376 0.000 2.383 122 S HA -0.115 4.356 4.470 0.000 0.000 0.229 122 S C 1.828 176.329 174.600 -0.165 0.000 1.030 122 S CA 1.359 59.425 58.200 -0.222 0.000 1.002 122 S CB -0.379 62.731 63.200 -0.150 0.000 0.829 122 S HN 0.889 nan 8.310 nan 0.000 0.467 123 G N -0.423 108.269 108.800 -0.181 0.000 2.880 123 G HA2 0.085 4.046 3.960 0.000 0.000 0.209 123 G HA3 0.085 4.046 3.960 0.000 0.000 0.209 123 G C -0.068 174.932 174.900 0.167 0.000 1.157 123 G CA -0.511 44.585 45.100 -0.006 0.000 0.779 123 G HN 0.497 nan 8.290 nan 0.000 0.539 124 W N 2.530 123.769 121.300 -0.103 0.000 1.839 124 W HA 0.332 4.992 4.660 0.001 0.000 0.489 124 W C 1.177 177.706 176.519 0.016 0.000 0.789 124 W CA -1.308 55.976 57.345 -0.101 0.000 1.900 124 W CB -0.878 28.354 29.460 -0.381 0.000 1.773 124 W HN 0.042 nan 8.180 nan 0.000 0.251 125 V N -0.691 119.351 119.914 0.213 0.000 3.406 125 V HA 0.137 4.257 4.120 0.000 0.000 0.263 125 V C 0.734 176.902 176.094 0.123 0.000 1.172 125 V CA 0.622 63.013 62.300 0.151 0.000 1.140 125 V CB -0.443 31.435 31.823 0.091 0.000 0.784 125 V HN 0.071 nan 8.190 nan 0.000 0.467 126 K N 0.654 121.104 120.400 0.083 0.000 2.340 126 K HA 0.593 4.913 4.320 0.000 0.000 0.244 126 K C -2.918 173.643 176.600 -0.065 0.000 0.973 126 K CA -2.269 53.991 56.287 -0.046 0.000 0.828 126 K CB 1.979 34.347 32.500 -0.220 0.000 1.226 126 K HN -0.003 nan 8.250 nan 0.000 0.437 127 P HA 0.149 nan 4.420 nan 0.000 0.271 127 P C -0.814 176.287 177.300 -0.331 0.000 1.218 127 P CA 0.011 63.013 63.100 -0.164 0.000 0.780 127 P CB 0.508 32.227 31.700 0.033 0.000 0.901 128 I N 3.570 123.962 120.570 -0.298 0.000 2.389 128 I HA 0.360 4.530 4.170 0.000 0.000 0.288 128 I C -0.040 175.972 176.117 -0.176 0.000 0.999 128 I CA -0.521 60.493 61.300 -0.476 0.000 1.129 128 I CB 0.996 38.663 38.000 -0.555 0.000 1.288 128 I HN 0.115 nan 8.210 nan 0.000 0.444 129 I N 7.317 127.859 120.570 -0.047 0.000 2.362 129 I HA 0.409 4.580 4.170 0.000 0.000 0.289 129 I C -0.236 176.004 176.117 0.205 0.000 0.994 129 I CA -0.500 60.870 61.300 0.116 0.000 1.158 129 I CB 1.628 39.744 38.000 0.194 0.000 1.315 129 I HN 0.379 nan 8.210 nan 0.000 0.451 130 I N 5.143 125.801 120.570 0.146 0.000 2.336 130 I HA 0.346 4.516 4.170 0.000 0.000 0.292 130 I C 0.673 176.836 176.117 0.077 0.000 0.991 130 I CA -0.267 61.079 61.300 0.075 0.000 1.227 130 I CB 1.621 39.533 38.000 -0.147 0.000 1.366 130 I HN 0.639 nan 8.210 nan 0.000 0.466 131 G N 6.264 115.102 108.800 0.063 0.000 2.655 131 G HA2 0.325 4.286 3.960 0.000 0.000 0.334 131 G HA3 0.325 4.286 3.960 0.000 0.000 0.334 131 G C -0.298 174.552 174.900 -0.083 0.000 1.099 131 G CA -0.559 44.441 45.100 -0.168 0.000 1.075 131 G HN 0.613 nan 8.290 nan 0.000 0.463 132 R N 2.366 122.721 120.500 -0.242 0.000 2.216 132 R HA 0.151 4.492 4.340 0.000 0.000 0.332 132 R C -0.243 175.867 176.300 -0.315 0.000 1.056 132 R CA -0.653 55.297 56.100 -0.249 0.000 0.901 132 R CB 0.175 30.306 30.300 -0.281 0.000 1.039 132 R HN 0.695 nan 8.270 nan 0.000 0.456 133 H N 3.368 122.033 119.070 -0.674 0.000 3.145 133 H HA -0.006 4.550 4.556 0.000 0.000 0.288 133 H C 0.391 175.454 175.328 -0.441 0.000 0.969 133 H CA 0.303 55.802 56.048 -0.915 0.000 1.444 133 H CB 1.015 30.045 29.762 -1.219 0.000 1.500 133 H HN 0.814 nan 8.280 nan 0.000 0.552 134 A N 5.534 128.198 122.820 -0.259 0.000 2.278 134 A HA 0.003 4.323 4.320 0.000 0.000 0.212 134 A C -0.264 177.179 177.584 -0.235 0.000 1.213 134 A CA 0.033 51.916 52.037 -0.257 0.000 0.840 134 A CB -0.160 18.751 19.000 -0.148 0.000 0.866 134 A HN 0.693 nan 8.150 nan 0.000 0.489 135 Y N -0.982 118.948 120.300 -0.615 0.000 2.499 135 Y HA 0.486 5.036 4.550 0.000 0.000 0.347 135 Y C 0.858 176.487 175.900 -0.452 0.000 0.987 135 Y CA -0.007 57.817 58.100 -0.459 0.000 1.044 135 Y CB 1.198 39.465 38.460 -0.321 0.000 1.245 135 Y HN 0.670 nan 8.280 nan 0.000 0.461 136 G N 3.756 112.000 108.800 -0.927 0.000 2.575 136 G HA2 -0.229 3.732 3.960 0.000 0.000 0.267 136 G HA3 -0.229 3.732 3.960 0.000 0.000 0.267 136 G C -0.183 174.544 174.900 -0.288 0.000 1.264 136 G CA 0.202 44.844 45.100 -0.762 0.000 0.935 136 G HN 1.062 nan 8.290 nan 0.000 0.568 137 D N -2.219 118.054 120.400 -0.211 0.000 3.393 137 D HA -0.212 4.429 4.640 0.000 0.000 0.178 137 D C 1.748 177.994 176.300 -0.090 0.000 1.201 137 D CA 2.003 55.990 54.000 -0.023 0.000 1.086 137 D CB -1.185 39.663 40.800 0.081 0.000 0.568 137 D HN 0.808 nan 8.370 nan 0.000 0.637 138 Q N -0.924 118.804 119.800 -0.120 0.000 2.364 138 Q HA -0.078 4.263 4.340 0.000 0.000 0.209 138 Q C 1.480 177.206 176.000 -0.456 0.000 0.977 138 Q CA 1.201 56.806 55.803 -0.331 0.000 0.885 138 Q CB -0.204 28.233 28.738 -0.503 0.000 0.941 138 Q HN 0.509 nan 8.270 nan 0.000 0.464 139 Y N -1.163 119.065 120.300 -0.120 0.000 2.461 139 Y HA 0.221 4.771 4.550 0.000 0.000 0.277 139 Y C 1.091 176.912 175.900 -0.131 0.000 1.182 139 Y CA 0.129 58.161 58.100 -0.114 0.000 1.276 139 Y CB 0.710 39.095 38.460 -0.125 0.000 1.087 139 Y HN -0.151 nan 8.280 nan 0.000 0.519 140 R N 0.382 120.841 120.500 -0.068 0.000 2.579 140 R HA 0.478 4.818 4.340 0.000 0.000 0.386 140 R C -0.583 175.732 176.300 0.026 0.000 1.065 140 R CA -0.101 55.971 56.100 -0.047 0.000 1.143 140 R CB -0.200 29.996 30.300 -0.174 0.000 1.357 140 R HN 0.141 nan 8.270 nan 0.000 0.644 141 A N -0.534 122.281 122.820 -0.008 0.000 2.247 141 A HA 0.697 5.018 4.320 0.000 0.000 0.313 141 A C -0.384 177.233 177.584 0.055 0.000 1.109 141 A CA -0.288 51.765 52.037 0.027 0.000 0.890 141 A CB 1.070 20.038 19.000 -0.053 0.000 1.239 141 A HN 0.092 nan 8.150 nan 0.000 0.506 142 T N 0.839 115.439 114.554 0.077 0.000 2.985 142 T HA 0.490 4.840 4.350 0.000 0.000 0.315 142 T C -1.756 173.019 174.700 0.125 0.000 1.001 142 T CA -0.685 61.483 62.100 0.114 0.000 1.016 142 T CB -0.020 68.939 68.868 0.151 0.000 0.993 142 T HN 0.773 nan 8.240 nan 0.000 0.454 143 D N 4.070 124.520 120.400 0.084 0.000 2.457 143 D HA 0.682 5.322 4.640 0.000 0.000 0.240 143 D C -0.485 175.864 176.300 0.082 0.000 1.041 143 D CA -0.573 53.410 54.000 -0.029 0.000 0.861 143 D CB 1.737 42.469 40.800 -0.112 0.000 1.394 143 D HN 0.491 nan 8.370 nan 0.000 0.473 144 F N -1.750 118.183 119.950 -0.027 0.000 2.711 144 F HA 0.598 5.125 4.527 0.000 0.000 0.313 144 F C -1.552 174.220 175.800 -0.046 0.000 1.141 144 F CA -1.364 56.615 58.000 -0.036 0.000 0.941 144 F CB 0.944 39.924 39.000 -0.033 0.000 1.349 144 F HN 0.133 nan 8.300 nan 0.000 0.464 145 V N 2.024 122.026 119.914 0.146 0.000 2.509 145 V HA 0.460 4.580 4.120 0.000 0.000 0.284 145 V C -0.369 175.791 176.094 0.109 0.000 1.047 145 V CA -0.807 61.514 62.300 0.035 0.000 0.952 145 V CB 1.528 33.359 31.823 0.015 0.000 0.988 145 V HN 0.666 nan 8.190 nan 0.000 0.469 146 V N 7.952 127.834 119.914 -0.054 0.000 2.304 146 V HA 0.225 4.345 4.120 0.000 0.000 0.269 146 V C -0.917 175.072 176.094 -0.174 0.000 1.036 146 V CA -0.999 61.203 62.300 -0.162 0.000 0.840 146 V CB 1.259 32.728 31.823 -0.590 0.000 1.036 146 V HN 0.841 nan 8.190 nan 0.000 0.466 147 P HA 0.019 nan 4.420 nan 0.000 0.222 147 P C 0.671 177.929 177.300 -0.071 0.000 1.147 147 P CA 1.275 64.335 63.100 -0.066 0.000 0.790 147 P CB 0.734 32.410 31.700 -0.041 0.000 0.780 148 G N -1.282 107.455 108.800 -0.105 0.000 2.428 148 G HA2 0.366 4.326 3.960 0.000 0.000 0.304 148 G HA3 0.366 4.326 3.960 0.000 0.000 0.304 148 G C -3.364 171.504 174.900 -0.053 0.000 1.303 148 G CA -0.913 44.152 45.100 -0.059 0.000 0.825 148 G HN -0.257 nan 8.290 nan 0.000 0.484 149 P HA 0.431 nan 4.420 nan 0.000 0.264 149 P C 0.500 177.834 177.300 0.056 0.000 1.179 149 P CA 1.703 64.848 63.100 0.076 0.000 0.763 149 P CB 0.896 32.632 31.700 0.060 0.000 0.806 150 G N 0.786 109.655 108.800 0.115 0.000 2.361 150 G HA2 0.144 4.104 3.960 0.000 0.000 0.305 150 G HA3 0.144 4.104 3.960 0.000 0.000 0.305 150 G C -1.760 173.250 174.900 0.182 0.000 1.367 150 G CA -0.907 44.251 45.100 0.097 0.000 0.951 150 G HN 0.394 nan 8.290 nan 0.000 0.615 151 K N -0.660 119.822 120.400 0.137 0.000 2.123 151 K HA 0.699 5.020 4.320 0.000 0.000 0.259 151 K C -0.669 176.052 176.600 0.202 0.000 0.960 151 K CA -0.777 55.611 56.287 0.167 0.000 0.872 151 K CB 2.446 35.002 32.500 0.093 0.000 1.079 151 K HN 0.297 nan 8.250 nan 0.000 0.440 152 V N 2.937 123.016 119.914 0.275 0.000 2.444 152 V HA 0.285 4.405 4.120 0.000 0.000 0.294 152 V C -0.698 175.530 176.094 0.224 0.000 1.022 152 V CA -0.660 61.815 62.300 0.290 0.000 0.850 152 V CB 1.526 33.612 31.823 0.438 0.000 0.992 152 V HN 0.779 nan 8.190 nan 0.000 0.426 153 E N 3.853 124.162 120.200 0.180 0.000 2.343 153 E HA 0.637 4.987 4.350 0.000 0.000 0.270 153 E C -1.143 175.551 176.600 0.156 0.000 0.895 153 E CA -0.777 55.717 56.400 0.155 0.000 0.767 153 E CB 3.435 33.200 29.700 0.107 0.000 1.248 153 E HN 0.594 nan 8.360 nan 0.000 0.440 154 I N 1.570 122.242 120.570 0.169 0.000 2.509 154 I HA 0.462 4.632 4.170 0.000 0.000 0.293 154 I C -1.066 175.125 176.117 0.124 0.000 1.020 154 I CA -0.209 61.194 61.300 0.171 0.000 1.088 154 I CB 1.494 39.626 38.000 0.220 0.000 1.267 154 I HN 0.690 nan 8.210 nan 0.000 0.430 155 T N 3.210 117.820 114.554 0.093 0.000 2.906 155 T HA 0.442 4.792 4.350 0.000 0.000 0.295 155 T C -1.305 173.464 174.700 0.116 0.000 1.061 155 T CA -0.590 61.532 62.100 0.036 0.000 1.000 155 T CB 1.670 70.532 68.868 -0.009 0.000 1.103 155 T HN 0.466 nan 8.240 nan 0.000 0.486 156 Y N 1.304 121.571 120.300 -0.054 0.000 2.326 156 Y HA 0.567 5.118 4.550 0.000 0.000 0.331 156 Y C -0.797 175.085 175.900 -0.030 0.000 0.962 156 Y CA -0.870 57.219 58.100 -0.017 0.000 1.167 156 Y CB 1.579 40.045 38.460 0.010 0.000 1.148 156 Y HN 0.853 nan 8.280 nan 0.000 0.463 157 T N 9.214 123.462 114.554 -0.511 0.000 2.874 157 T HA 0.356 4.706 4.350 0.000 0.000 0.321 157 T C -2.595 171.690 174.700 -0.691 0.000 1.075 157 T CA -1.274 60.527 62.100 -0.498 0.000 0.966 157 T CB 0.648 69.380 68.868 -0.225 0.000 1.001 157 T HN 0.452 nan 8.240 nan 0.000 0.476 158 P HA 0.203 nan 4.420 nan 0.000 0.269 158 P C 0.605 177.779 177.300 -0.211 0.000 1.209 158 P CA -0.102 62.704 63.100 -0.491 0.000 0.776 158 P CB 0.641 32.175 31.700 -0.277 0.000 0.876 159 S N 1.078 116.719 115.700 -0.097 0.000 2.414 159 S HA -0.123 4.347 4.470 0.000 0.000 0.227 159 S C 1.193 175.770 174.600 -0.038 0.000 1.022 159 S CA 1.377 59.546 58.200 -0.052 0.000 0.958 159 S CB -0.654 62.539 63.200 -0.012 0.000 0.797 159 S HN 0.710 nan 8.310 nan 0.000 0.493 160 D N 0.578 120.963 120.400 -0.025 0.000 2.392 160 D HA 0.147 4.788 4.640 0.000 0.000 0.228 160 D C 1.329 177.613 176.300 -0.026 0.000 1.003 160 D CA 0.888 54.880 54.000 -0.014 0.000 0.917 160 D CB -0.664 40.139 40.800 0.004 0.000 0.890 160 D HN 0.393 nan 8.370 nan 0.000 0.532 161 G N -0.320 108.451 108.800 -0.048 0.000 2.217 161 G HA2 -0.312 3.648 3.960 0.000 0.000 0.246 161 G HA3 -0.312 3.648 3.960 0.000 0.000 0.246 161 G C 0.674 175.544 174.900 -0.050 0.000 0.990 161 G CA 0.516 45.586 45.100 -0.050 0.000 0.627 161 G HN 0.818 nan 8.290 nan 0.000 0.522 162 T N -1.123 113.406 114.554 -0.042 0.000 2.663 162 T HA 0.339 4.689 4.350 0.000 0.000 0.325 162 T C 0.582 175.253 174.700 -0.048 0.000 1.059 162 T CA 0.750 62.833 62.100 -0.028 0.000 1.039 162 T CB 0.644 69.512 68.868 -0.001 0.000 0.996 162 T HN 0.723 nan 8.240 nan 0.000 0.539 163 Q N 0.727 120.511 119.800 -0.026 0.000 2.304 163 Q HA -0.019 4.321 4.340 0.000 0.000 0.315 163 Q C 0.098 176.063 176.000 -0.057 0.000 1.075 163 Q CA 0.229 56.013 55.803 -0.032 0.000 0.988 163 Q CB 0.345 29.080 28.738 -0.006 0.000 1.146 163 Q HN 0.641 nan 8.270 nan 0.000 0.383 164 K N 3.016 123.367 120.400 -0.082 0.000 2.249 164 K HA 0.266 4.586 4.320 0.000 0.000 0.280 164 K C -1.265 175.280 176.600 -0.092 0.000 1.033 164 K CA -0.535 55.682 56.287 -0.117 0.000 0.946 164 K CB 0.828 33.260 32.500 -0.114 0.000 1.005 164 K HN 0.425 nan 8.250 nan 0.000 0.469 165 V N 3.419 123.275 119.914 -0.096 0.000 2.435 165 V HA 0.311 4.432 4.120 0.000 0.000 0.290 165 V C -0.268 175.608 176.094 -0.363 0.000 1.030 165 V CA -0.735 61.440 62.300 -0.209 0.000 0.881 165 V CB 1.603 33.310 31.823 -0.193 0.000 0.983 165 V HN 0.862 nan 8.190 nan 0.000 0.445 166 T N 4.423 118.724 114.554 -0.423 0.000 2.841 166 T HA 0.699 5.049 4.350 0.000 0.000 0.283 166 T C -1.167 173.320 174.700 -0.355 0.000 1.000 166 T CA -0.308 61.599 62.100 -0.321 0.000 0.977 166 T CB 0.980 69.780 68.868 -0.112 0.000 0.979 166 T HN 0.523 nan 8.240 nan 0.000 0.446 167 Y N 1.424 121.769 120.300 0.075 0.000 2.442 167 Y HA 0.547 5.097 4.550 0.000 0.000 0.344 167 Y C -0.372 175.571 175.900 0.072 0.000 0.976 167 Y CA -1.448 56.694 58.100 0.070 0.000 1.040 167 Y CB 1.604 40.110 38.460 0.076 0.000 1.228 167 Y HN 0.422 nan 8.280 nan 0.000 0.451 168 L N 3.575 124.935 121.223 0.229 0.000 2.361 168 L HA 0.268 4.608 4.340 0.000 0.000 0.278 168 L C -0.004 176.957 176.870 0.153 0.000 1.113 168 L CA 0.299 55.231 54.840 0.154 0.000 0.849 168 L CB 0.970 43.090 42.059 0.102 0.000 1.155 168 L HN 0.728 nan 8.230 nan 0.000 0.452 169 V N 3.961 123.975 119.914 0.166 0.000 2.446 169 V HA 0.084 4.204 4.120 0.000 0.000 0.244 169 V C 0.161 176.360 176.094 0.174 0.000 1.039 169 V CA 1.066 63.460 62.300 0.157 0.000 1.045 169 V CB -0.806 31.126 31.823 0.181 0.000 0.681 169 V HN 0.975 nan 8.190 nan 0.000 0.459 170 H N -0.844 118.244 119.070 0.029 0.000 3.057 170 H HA 0.268 4.824 4.556 0.000 0.000 0.308 170 H C -1.005 174.294 175.328 -0.048 0.000 1.276 170 H CA -0.769 55.216 56.048 -0.104 0.000 1.325 170 H CB 0.813 30.384 29.762 -0.319 0.000 1.963 170 H HN 0.150 nan 8.280 nan 0.000 0.524 171 N N 4.361 122.645 118.700 -0.692 0.000 2.476 171 N HA 0.225 4.966 4.740 0.000 0.000 0.257 171 N C -1.147 174.004 175.510 -0.598 0.000 0.970 171 N CA -0.437 52.389 53.050 -0.374 0.000 0.938 171 N CB 0.584 38.944 38.487 -0.211 0.000 1.144 171 N HN 0.174 nan 8.380 nan 0.000 0.500 172 F N 2.504 122.316 119.950 -0.230 0.000 2.438 172 F HA 0.222 4.750 4.527 0.000 0.000 0.360 172 F C 1.527 177.294 175.800 -0.055 0.000 1.118 172 F CA -0.399 57.552 58.000 -0.081 0.000 1.164 172 F CB 1.091 40.127 39.000 0.060 0.000 1.131 172 F HN 0.536 nan 8.300 nan 0.000 0.527 173 E N 1.407 121.647 120.200 0.066 0.000 2.318 173 E HA 0.035 4.386 4.350 0.000 0.000 0.193 173 E C -0.069 176.575 176.600 0.073 0.000 0.998 173 E CA 0.561 56.989 56.400 0.047 0.000 0.859 173 E CB 0.405 30.106 29.700 0.002 0.000 0.812 173 E HN 0.603 nan 8.360 nan 0.000 0.492 174 E N -0.411 119.854 120.200 0.108 0.000 2.291 174 E HA 0.408 4.758 4.350 0.000 0.000 0.276 174 E C -0.428 176.251 176.600 0.132 0.000 0.896 174 E CA -0.285 56.171 56.400 0.094 0.000 0.774 174 E CB 2.022 31.760 29.700 0.064 0.000 1.227 174 E HN 0.197 nan 8.360 nan 0.000 0.413 175 G N 1.544 110.404 108.800 0.100 0.000 2.750 175 G HA2 -0.026 3.934 3.960 0.000 0.000 0.228 175 G HA3 -0.026 3.934 3.960 0.000 0.000 0.228 175 G C 0.146 175.116 174.900 0.117 0.000 1.367 175 G CA -0.432 44.725 45.100 0.095 0.000 0.871 175 G HN 0.816 nan 8.290 nan 0.000 0.560 176 G N -2.619 106.222 108.800 0.068 0.000 3.243 176 G HA2 1.119 5.079 3.960 0.000 0.000 0.248 176 G HA3 1.119 5.079 3.960 0.000 0.000 0.248 176 G C 0.411 175.332 174.900 0.036 0.000 1.267 176 G CA 0.840 45.901 45.100 -0.066 0.000 0.906 176 G HN 2.371 nan 8.290 nan 0.000 0.592 177 G N -2.062 106.676 108.800 -0.103 0.000 2.586 177 G HA2 0.593 4.553 3.960 0.000 0.000 0.105 177 G HA3 0.593 4.553 3.960 0.000 0.000 0.105 177 G C -1.077 173.787 174.900 -0.061 0.000 1.129 177 G CA 0.922 46.043 45.100 0.034 0.000 1.127 177 G HN 1.897 nan 8.290 nan 0.000 0.532 178 V N -2.569 117.332 119.914 -0.021 0.000 3.130 178 V HA 1.041 5.161 4.120 0.000 0.000 0.310 178 V C -0.188 175.797 176.094 -0.183 0.000 1.158 178 V CA -0.235 61.974 62.300 -0.151 0.000 1.029 178 V CB 1.111 32.849 31.823 -0.142 0.000 1.057 178 V HN 2.574 nan 8.190 nan 0.000 0.436 179 A N 3.191 125.719 122.820 -0.487 0.000 2.608 179 A HA 0.994 5.314 4.320 0.000 0.000 0.292 179 A C -0.915 176.247 177.584 -0.703 0.000 1.066 179 A CA -0.128 51.614 52.037 -0.491 0.000 0.676 179 A CB 2.087 20.863 19.000 -0.373 0.000 1.277 179 A HN 2.417 nan 8.150 nan 0.000 0.413 180 M N 0.207 119.609 119.600 -0.330 0.000 2.732 180 M HA 0.795 5.276 4.480 0.000 0.000 0.272 180 M C -0.501 175.790 176.300 -0.015 0.000 1.203 180 M CA -0.191 55.004 55.300 -0.176 0.000 0.841 180 M CB 1.731 34.230 32.600 -0.167 0.000 1.685 180 M HN 1.600 nan 8.290 nan 0.000 0.492 181 G N 2.074 110.914 108.800 0.067 0.000 2.571 181 G HA2 0.833 4.793 3.960 0.000 0.000 0.304 181 G HA3 0.833 4.793 3.960 0.000 0.000 0.304 181 G C -1.201 173.773 174.900 0.123 0.000 1.314 181 G CA -0.993 44.174 45.100 0.113 0.000 0.975 181 G HN 1.099 nan 8.290 nan 0.000 0.485 182 M N 0.531 120.223 119.600 0.154 0.000 2.755 182 M HA 0.877 5.357 4.480 0.000 0.000 0.273 182 M C -1.260 175.276 176.300 0.393 0.000 1.278 182 M CA -1.159 54.258 55.300 0.195 0.000 0.819 182 M CB 2.481 35.096 32.600 0.025 0.000 1.694 182 M HN 0.861 nan 8.290 nan 0.000 0.460 183 Y N -2.220 118.239 120.300 0.265 0.000 2.853 183 Y HA 0.798 5.348 4.550 0.000 0.000 0.326 183 Y C -2.021 174.019 175.900 0.233 0.000 1.384 183 Y CA -0.917 57.357 58.100 0.291 0.000 1.077 183 Y CB 1.425 39.985 38.460 0.166 0.000 1.395 183 Y HN 0.912 nan 8.280 nan 0.000 0.451 184 N N -0.098 118.597 118.700 -0.008 0.000 3.046 184 N HA 0.278 5.018 4.740 0.000 0.000 0.243 184 N C -2.157 173.527 175.510 0.290 0.000 1.452 184 N CA -0.620 52.457 53.050 0.045 0.000 0.882 184 N CB 2.857 41.416 38.487 0.120 0.000 1.425 184 N HN 0.831 nan 8.380 nan 0.000 0.517 185 Q N 0.399 120.384 119.800 0.309 0.000 2.345 185 Q HA 0.330 4.671 4.340 0.000 0.000 0.268 185 Q C -0.163 175.854 176.000 0.028 0.000 1.054 185 Q CA -0.804 55.104 55.803 0.176 0.000 0.835 185 Q CB 1.859 30.705 28.738 0.180 0.000 1.339 185 Q HN 0.465 nan 8.270 nan 0.000 0.447 186 D N 1.408 121.804 120.400 -0.008 0.000 2.104 186 D HA -0.191 4.449 4.640 0.000 0.000 0.194 186 D C 1.537 177.819 176.300 -0.030 0.000 0.994 186 D CA 1.521 55.494 54.000 -0.045 0.000 0.830 186 D CB 0.230 41.015 40.800 -0.026 0.000 0.959 186 D HN 0.339 nan 8.370 nan 0.000 0.452 187 K N 0.892 121.283 120.400 -0.014 0.000 2.032 187 K HA -0.113 4.207 4.320 0.000 0.000 0.209 187 K C 2.076 178.666 176.600 -0.016 0.000 1.048 187 K CA 1.571 57.850 56.287 -0.013 0.000 0.927 187 K CB -0.802 31.685 32.500 -0.022 0.000 0.712 187 K HN -0.020 nan 8.250 nan 0.000 0.441 188 S N -0.387 115.286 115.700 -0.045 0.000 2.382 188 S HA -0.039 4.431 4.470 0.000 0.000 0.228 188 S C 1.905 176.557 174.600 0.087 0.000 1.027 188 S CA 1.294 59.486 58.200 -0.013 0.000 0.991 188 S CB -0.312 62.797 63.200 -0.153 0.000 0.823 188 S HN 0.389 nan 8.310 nan 0.000 0.469 189 I N 0.952 121.529 120.570 0.012 0.000 2.394 189 I HA -0.117 4.053 4.170 0.000 0.000 0.251 189 I C 2.534 178.637 176.117 -0.023 0.000 1.136 189 I CA 1.177 62.434 61.300 -0.071 0.000 1.425 189 I CB -0.335 37.481 38.000 -0.306 0.000 1.079 189 I HN 0.372 nan 8.210 nan 0.000 0.425 190 E N 0.837 121.023 120.200 -0.023 0.000 2.047 190 E HA -0.217 4.134 4.350 0.000 0.000 0.191 190 E C 1.702 178.352 176.600 0.084 0.000 0.987 190 E CA 1.290 57.686 56.400 -0.007 0.000 0.799 190 E CB 0.022 29.756 29.700 0.057 0.000 0.752 190 E HN 0.420 nan 8.360 nan 0.000 0.449 191 D N 0.210 120.678 120.400 0.114 0.000 2.144 191 D HA -0.160 4.480 4.640 0.000 0.000 0.199 191 D C 1.678 178.066 176.300 0.145 0.000 0.984 191 D CA 0.663 54.753 54.000 0.149 0.000 0.834 191 D CB -0.259 40.600 40.800 0.098 0.000 0.955 191 D HN 0.105 nan 8.370 nan 0.000 0.465 192 F N 2.000 121.890 119.950 -0.100 0.000 2.134 192 F HA -0.120 4.408 4.527 0.000 0.000 0.299 192 F C 2.154 177.804 175.800 -0.249 0.000 1.097 192 F CA 1.223 59.133 58.000 -0.150 0.000 1.264 192 F CB -0.596 38.198 39.000 -0.343 0.000 1.001 192 F HN -0.069 nan 8.300 nan 0.000 0.479 193 A N -0.438 121.949 122.820 -0.721 0.000 1.873 193 A HA -0.199 4.122 4.320 0.000 0.000 0.215 193 A C 2.021 179.109 177.584 -0.826 0.000 1.186 193 A CA 1.831 52.926 52.037 -1.570 0.000 0.616 193 A CB -1.418 16.633 19.000 -1.583 0.000 0.823 193 A HN 0.593 nan 8.150 nan 0.000 0.442 194 H N 0.399 119.325 119.070 -0.239 0.000 2.352 194 H HA -0.127 4.430 4.556 0.000 0.000 0.299 194 H C 2.715 178.010 175.328 -0.056 0.000 1.097 194 H CA 2.220 58.267 56.048 -0.001 0.000 1.311 194 H CB 0.023 29.847 29.762 0.103 0.000 1.377 194 H HN 0.678 nan 8.280 nan 0.000 0.504 195 S N -0.631 115.126 115.700 0.096 0.000 2.402 195 S HA -0.141 4.330 4.470 0.000 0.000 0.229 195 S C 2.205 176.907 174.600 0.170 0.000 1.021 195 S CA 1.210 59.518 58.200 0.180 0.000 0.974 195 S CB -0.191 63.181 63.200 0.288 0.000 0.800 195 S HN 0.238 nan 8.310 nan 0.000 0.484 196 S N 1.469 117.124 115.700 -0.076 0.000 2.355 196 S HA 0.123 4.593 4.470 0.000 0.000 0.222 196 S C 1.426 175.921 174.600 -0.175 0.000 1.031 196 S CA 1.180 59.302 58.200 -0.129 0.000 0.993 196 S CB -0.580 62.359 63.200 -0.436 0.000 0.859 196 S HN 0.553 nan 8.310 nan 0.000 0.453 197 F N 2.086 121.894 119.950 -0.238 0.000 2.171 197 F HA -0.066 4.462 4.527 0.000 0.000 0.300 197 F C 2.613 178.300 175.800 -0.188 0.000 1.090 197 F CA 0.835 58.674 58.000 -0.269 0.000 1.293 197 F CB -0.863 37.538 39.000 -0.999 0.000 1.013 197 F HN 0.217 nan 8.300 nan 0.000 0.486 198 Q N -1.005 118.773 119.800 -0.037 0.000 2.119 198 Q HA -0.221 4.120 4.340 0.000 0.000 0.201 198 Q C 2.203 178.169 176.000 -0.056 0.000 0.972 198 Q CA 1.568 57.372 55.803 0.002 0.000 0.847 198 Q CB -0.340 28.430 28.738 0.054 0.000 0.903 198 Q HN 0.330 nan 8.270 nan 0.000 0.433 199 M N 0.638 120.191 119.600 -0.078 0.000 2.132 199 M HA -0.059 4.421 4.480 0.000 0.000 0.263 199 M C 1.931 178.126 176.300 -0.175 0.000 1.065 199 M CA 1.741 56.918 55.300 -0.205 0.000 1.122 199 M CB -0.421 32.001 32.600 -0.297 0.000 1.365 199 M HN 0.138 nan 8.290 nan 0.000 0.411 200 A N -0.110 122.667 122.820 -0.073 0.000 1.933 200 A HA -0.093 4.227 4.320 0.000 0.000 0.218 200 A C 2.190 179.603 177.584 -0.285 0.000 1.175 200 A CA 1.689 53.659 52.037 -0.111 0.000 0.628 200 A CB -1.062 17.955 19.000 0.029 0.000 0.814 200 A HN 0.576 nan 8.150 nan 0.000 0.444 201 L N 0.334 121.396 121.223 -0.269 0.000 2.156 201 L HA -0.138 4.202 4.340 0.000 0.000 0.208 201 L C 2.922 179.661 176.870 -0.219 0.000 1.095 201 L CA 1.432 56.108 54.840 -0.273 0.000 0.770 201 L CB -0.326 41.656 42.059 -0.128 0.000 0.914 201 L HN 0.605 nan 8.230 nan 0.000 0.439 202 S N -1.151 114.422 115.700 -0.211 0.000 2.428 202 S HA -0.062 4.408 4.470 0.000 0.000 0.230 202 S C 1.877 176.287 174.600 -0.318 0.000 1.014 202 S CA 0.417 58.486 58.200 -0.219 0.000 0.957 202 S CB -0.028 63.050 63.200 -0.203 0.000 0.784 202 S HN 0.266 nan 8.310 nan 0.000 0.499 203 K N 0.766 120.901 120.400 -0.443 0.000 2.308 203 K HA 0.259 4.579 4.320 0.000 0.000 0.197 203 K C 1.358 177.515 176.600 -0.739 0.000 1.049 203 K CA 0.744 56.580 56.287 -0.752 0.000 0.991 203 K CB -0.434 31.397 32.500 -1.115 0.000 0.836 203 K HN 0.574 nan 8.250 nan 0.000 0.500 204 G N 1.621 110.158 108.800 -0.439 0.000 2.182 204 G HA2 -0.165 3.795 3.960 0.000 0.000 0.248 204 G HA3 -0.165 3.795 3.960 0.000 0.000 0.248 204 G C -0.665 174.230 174.900 -0.009 0.000 1.042 204 G CA -0.050 44.910 45.100 -0.234 0.000 0.775 204 G HN 0.033 nan 8.290 nan 0.000 0.501 205 W N -1.126 120.049 121.300 -0.208 0.000 2.799 205 W HA 0.605 5.265 4.660 0.000 0.000 0.349 205 W C -2.259 174.076 176.519 -0.306 0.000 1.100 205 W CA -3.175 54.046 57.345 -0.207 0.000 1.174 205 W CB 0.360 29.758 29.460 -0.102 0.000 1.427 205 W HN -0.022 nan 8.180 nan 0.000 0.547 206 P HA 0.137 nan 4.420 nan 0.000 0.272 206 P C -0.766 176.382 177.300 -0.254 0.000 1.230 206 P CA -0.153 62.580 63.100 -0.612 0.000 0.788 206 P CB 0.657 31.531 31.700 -1.377 0.000 0.949 207 L N 2.834 123.914 121.223 -0.238 0.000 2.365 207 L HA 0.568 4.909 4.340 0.000 0.000 0.273 207 L C -1.654 175.059 176.870 -0.263 0.000 1.000 207 L CA -0.614 54.226 54.840 -0.000 0.000 0.819 207 L CB 0.972 43.220 42.059 0.315 0.000 1.284 207 L HN 0.241 nan 8.230 nan 0.000 0.418 208 Y N 4.667 125.083 120.300 0.194 0.000 2.462 208 Y HA 0.687 5.238 4.550 0.000 0.000 0.346 208 Y C -0.845 175.133 175.900 0.131 0.000 0.976 208 Y CA -0.795 57.322 58.100 0.029 0.000 1.044 208 Y CB 2.104 40.425 38.460 -0.231 0.000 1.230 208 Y HN 0.579 nan 8.280 nan 0.000 0.455 209 L N 3.134 124.470 121.223 0.188 0.000 2.365 209 L HA 0.850 5.191 4.340 0.000 0.000 0.273 209 L C -0.614 176.201 176.870 -0.091 0.000 1.000 209 L CA -0.406 54.467 54.840 0.055 0.000 0.819 209 L CB 1.798 43.771 42.059 -0.144 0.000 1.284 209 L HN 0.608 nan 8.230 nan 0.000 0.418 210 S N 2.133 117.846 115.700 0.022 0.000 2.503 210 S HA 0.977 5.448 4.470 0.000 0.000 0.301 210 S C -0.285 174.296 174.600 -0.032 0.000 1.087 210 S CA 0.065 58.227 58.200 -0.065 0.000 1.042 210 S CB 1.636 64.944 63.200 0.180 0.000 1.043 210 S HN 1.024 nan 8.310 nan 0.000 0.489 211 T N -1.137 113.393 114.554 -0.040 0.000 2.731 211 T HA 0.660 5.011 4.350 0.000 0.000 0.300 211 T C -1.048 173.706 174.700 0.090 0.000 1.283 211 T CA -0.813 61.331 62.100 0.073 0.000 1.005 211 T CB 1.552 70.550 68.868 0.217 0.000 1.420 211 T HN 0.531 nan 8.240 nan 0.000 0.503 212 K N 1.202 121.655 120.400 0.088 0.000 3.202 212 K HA 0.305 4.626 4.320 0.000 0.000 0.206 212 K C 1.329 177.981 176.600 0.086 0.000 1.142 212 K CA -0.354 55.975 56.287 0.071 0.000 0.979 212 K CB -0.529 31.989 32.500 0.030 0.000 0.863 212 K HN 0.593 nan 8.250 nan 0.000 0.479 213 N N -0.428 118.352 118.700 0.132 0.000 2.443 213 N HA -0.177 4.563 4.740 0.000 0.000 0.184 213 N C 0.822 176.374 175.510 0.070 0.000 1.037 213 N CA 1.797 54.913 53.050 0.109 0.000 0.896 213 N CB -0.175 38.366 38.487 0.090 0.000 0.959 213 N HN 0.355 nan 8.380 nan 0.000 0.442 214 T N -1.825 112.766 114.554 0.062 0.000 2.951 214 T HA 0.084 4.434 4.350 0.000 0.000 0.268 214 T C 1.867 176.583 174.700 0.027 0.000 1.073 214 T CA 0.384 62.507 62.100 0.039 0.000 1.134 214 T CB 0.060 68.949 68.868 0.034 0.000 0.884 214 T HN 0.037 nan 8.240 nan 0.000 0.479 215 I N 0.607 121.193 120.570 0.026 0.000 2.685 215 I HA 0.325 4.496 4.170 0.000 0.000 0.251 215 I C 1.207 177.332 176.117 0.012 0.000 1.102 215 I CA 0.363 61.669 61.300 0.009 0.000 1.442 215 I CB -0.654 37.343 38.000 -0.005 0.000 1.194 215 I HN 0.249 nan 8.210 nan 0.000 0.448 216 L N 2.061 123.302 121.223 0.029 0.000 2.512 216 L HA 0.202 4.542 4.340 0.000 0.000 0.247 216 L C 1.411 178.343 176.870 0.102 0.000 1.204 216 L CA -0.147 54.726 54.840 0.055 0.000 1.153 216 L CB 0.044 42.131 42.059 0.046 0.000 1.415 216 L HN 0.134 nan 8.230 nan 0.000 0.406 217 K N 0.141 120.583 120.400 0.071 0.000 2.113 217 K HA -0.170 4.150 4.320 0.000 0.000 0.208 217 K C 1.598 178.254 176.600 0.094 0.000 1.047 217 K CA 1.224 57.553 56.287 0.069 0.000 0.928 217 K CB 0.116 32.639 32.500 0.039 0.000 0.716 217 K HN 0.348 nan 8.250 nan 0.000 0.446 218 K N -0.150 120.316 120.400 0.110 0.000 2.099 218 K HA -0.041 4.279 4.320 0.000 0.000 0.203 218 K C 2.093 178.802 176.600 0.182 0.000 1.047 218 K CA 0.983 57.340 56.287 0.117 0.000 0.963 218 K CB -0.587 31.966 32.500 0.089 0.000 0.759 218 K HN 0.130 nan 8.250 nan 0.000 0.451 219 Y N 2.865 123.231 120.300 0.110 0.000 2.070 219 Y HA -0.222 4.328 4.550 0.000 0.000 0.279 219 Y C 1.727 177.800 175.900 0.289 0.000 1.134 219 Y CA 1.973 60.181 58.100 0.179 0.000 1.113 219 Y CB -0.139 38.402 38.460 0.135 0.000 0.981 219 Y HN 0.077 nan 8.280 nan 0.000 0.487 220 D N -0.948 119.735 120.400 0.471 0.000 2.224 220 D HA -0.045 4.595 4.640 0.000 0.000 0.205 220 D C 2.298 178.790 176.300 0.321 0.000 0.965 220 D CA 1.142 55.371 54.000 0.382 0.000 0.852 220 D CB -0.769 40.160 40.800 0.215 0.000 0.947 220 D HN 0.510 nan 8.370 nan 0.000 0.494 221 G N 0.651 109.583 108.800 0.221 0.000 2.442 221 G HA2 -0.333 3.627 3.960 0.000 0.000 0.219 221 G HA3 -0.333 3.627 3.960 0.000 0.000 0.219 221 G C 1.791 176.785 174.900 0.155 0.000 1.141 221 G CA 0.736 45.921 45.100 0.141 0.000 0.763 221 G HN 0.194 nan 8.290 nan 0.000 0.554 222 R N -0.440 120.163 120.500 0.171 0.000 2.096 222 R HA 0.019 4.360 4.340 0.000 0.000 0.235 222 R C 2.217 178.593 176.300 0.126 0.000 1.127 222 R CA 1.165 57.322 56.100 0.095 0.000 0.968 222 R CB -0.556 29.742 30.300 -0.004 0.000 0.861 222 R HN 0.373 nan 8.270 nan 0.000 0.440 223 F N 0.688 120.717 119.950 0.132 0.000 2.102 223 F HA -0.112 4.415 4.527 0.001 0.000 0.298 223 F C 2.351 178.276 175.800 0.208 0.000 1.105 223 F CA 1.794 59.915 58.000 0.202 0.000 1.239 223 F CB -0.416 38.692 39.000 0.180 0.000 0.991 223 F HN 0.030 nan 8.300 nan 0.000 0.474 224 K N 0.282 120.877 120.400 0.325 0.000 2.063 224 K HA -0.199 4.122 4.320 0.000 0.000 0.208 224 K C 1.661 178.383 176.600 0.203 0.000 1.048 224 K CA 1.991 58.389 56.287 0.185 0.000 0.928 224 K CB -0.214 32.243 32.500 -0.073 0.000 0.713 224 K HN 0.132 nan 8.250 nan 0.000 0.442 225 D N 0.659 121.154 120.400 0.157 0.000 2.117 225 D HA -0.124 4.516 4.640 0.000 0.000 0.198 225 D C 1.979 178.372 176.300 0.155 0.000 0.982 225 D CA 1.049 55.127 54.000 0.130 0.000 0.828 225 D CB -0.090 40.759 40.800 0.082 0.000 0.967 225 D HN 0.309 nan 8.370 nan 0.000 0.464 226 I N 0.065 120.735 120.570 0.166 0.000 2.315 226 I HA -0.244 3.926 4.170 0.000 0.000 0.248 226 I C 2.114 178.328 176.117 0.161 0.000 1.117 226 I CA 0.652 62.024 61.300 0.121 0.000 1.404 226 I CB -0.139 37.898 38.000 0.061 0.000 1.071 226 I HN -0.130 nan 8.210 nan 0.000 0.419 227 F N 1.026 121.021 119.950 0.075 0.000 2.075 227 F HA -0.275 4.252 4.527 0.000 0.000 0.297 227 F C 2.775 178.695 175.800 0.200 0.000 1.113 227 F CA 1.820 59.877 58.000 0.095 0.000 1.218 227 F CB -0.734 38.292 39.000 0.043 0.000 0.984 227 F HN 0.029 nan 8.300 nan 0.000 0.472 228 Q N 0.609 120.666 119.800 0.429 0.000 2.096 228 Q HA -0.239 4.101 4.340 0.000 0.000 0.204 228 Q C 2.120 178.257 176.000 0.228 0.000 0.982 228 Q CA 2.093 58.119 55.803 0.371 0.000 0.850 228 Q CB -0.440 28.468 28.738 0.282 0.000 0.901 228 Q HN 0.520 nan 8.270 nan 0.000 0.422 229 E N -0.612 119.675 120.200 0.145 0.000 2.031 229 E HA -0.175 4.176 4.350 0.000 0.000 0.193 229 E C 1.899 178.498 176.600 -0.002 0.000 0.994 229 E CA 1.442 57.878 56.400 0.061 0.000 0.800 229 E CB -0.196 29.531 29.700 0.046 0.000 0.752 229 E HN 0.485 nan 8.360 nan 0.000 0.447 230 I N 0.253 120.810 120.570 -0.022 0.000 2.394 230 I HA -0.238 3.933 4.170 0.000 0.000 0.251 230 I C 2.230 178.214 176.117 -0.223 0.000 1.136 230 I CA 0.688 61.918 61.300 -0.117 0.000 1.425 230 I CB -0.253 37.642 38.000 -0.175 0.000 1.079 230 I HN 0.257 nan 8.210 nan 0.000 0.425 231 Y N 2.104 122.145 120.300 -0.431 0.000 2.109 231 Y HA -0.279 4.272 4.550 0.000 0.000 0.285 231 Y C 2.248 177.948 175.900 -0.333 0.000 1.131 231 Y CA 1.659 59.351 58.100 -0.680 0.000 1.121 231 Y CB -0.440 37.710 38.460 -0.518 0.000 0.987 231 Y HN 0.156 nan 8.280 nan 0.000 0.495 232 D N 0.164 120.444 120.400 -0.200 0.000 2.149 232 D HA -0.177 4.464 4.640 0.000 0.000 0.198 232 D C 1.837 177.991 176.300 -0.243 0.000 0.990 232 D CA 1.779 55.640 54.000 -0.231 0.000 0.839 232 D CB -0.149 40.620 40.800 -0.051 0.000 0.948 232 D HN 0.460 nan 8.370 nan 0.000 0.460 233 K N -0.291 119.986 120.400 -0.205 0.000 2.361 233 K HA 0.086 4.406 4.320 0.000 0.000 0.196 233 K C 1.637 178.082 176.600 -0.260 0.000 1.039 233 K CA 0.483 56.657 56.287 -0.188 0.000 1.001 233 K CB 0.408 32.833 32.500 -0.125 0.000 0.795 233 K HN 0.133 nan 8.250 nan 0.000 0.495 234 Q N -1.867 117.701 119.800 -0.387 0.000 2.171 234 Q HA 0.134 4.474 4.340 0.000 0.000 0.250 234 Q C 0.353 175.868 176.000 -0.808 0.000 0.791 234 Q CA 0.126 55.580 55.803 -0.582 0.000 0.950 234 Q CB 0.745 29.069 28.738 -0.691 0.000 1.151 234 Q HN 0.229 nan 8.270 nan 0.000 0.480 235 Y N -0.202 119.848 120.300 -0.417 0.000 2.441 235 Y HA 0.229 4.779 4.550 0.001 0.000 0.266 235 Y C 1.910 177.551 175.900 -0.431 0.000 1.093 235 Y CA -0.305 57.585 58.100 -0.350 0.000 1.246 235 Y CB 0.506 38.694 38.460 -0.453 0.000 1.262 235 Y HN -0.140 nan 8.280 nan 0.000 0.518 236 K N 1.179 121.086 120.400 -0.822 0.000 2.077 236 K HA -0.257 4.063 4.320 0.000 0.000 0.213 236 K C 2.126 178.612 176.600 -0.190 0.000 1.051 236 K CA 2.403 58.159 56.287 -0.884 0.000 0.929 236 K CB -0.158 31.822 32.500 -0.867 0.000 0.715 236 K HN 0.392 nan 8.250 nan 0.000 0.451 237 S N 0.332 115.951 115.700 -0.135 0.000 2.382 237 S HA -0.196 4.275 4.470 0.000 0.000 0.228 237 S C 1.940 176.584 174.600 0.074 0.000 1.027 237 S CA 1.153 59.341 58.200 -0.020 0.000 0.991 237 S CB -0.387 62.783 63.200 -0.050 0.000 0.823 237 S HN 0.444 nan 8.310 nan 0.000 0.469 238 Q N -0.145 119.725 119.800 0.117 0.000 2.119 238 Q HA -0.002 4.338 4.340 0.000 0.000 0.201 238 Q C 1.794 177.938 176.000 0.240 0.000 0.972 238 Q CA 1.280 57.187 55.803 0.174 0.000 0.847 238 Q CB -0.376 28.497 28.738 0.226 0.000 0.903 238 Q HN 0.552 nan 8.270 nan 0.000 0.433 239 F N 1.627 121.645 119.950 0.113 0.000 2.113 239 F HA -0.143 4.385 4.527 0.001 0.000 0.297 239 F C 2.109 178.005 175.800 0.160 0.000 1.103 239 F CA 1.294 59.400 58.000 0.177 0.000 1.248 239 F CB -0.223 38.971 39.000 0.324 0.000 0.999 239 F HN 0.076 nan 8.300 nan 0.000 0.475 240 E N -0.165 120.231 120.200 0.327 0.000 2.110 240 E HA -0.211 4.140 4.350 0.000 0.000 0.193 240 E C 2.377 179.069 176.600 0.152 0.000 0.988 240 E CA 0.998 57.534 56.400 0.227 0.000 0.804 240 E CB -0.389 29.407 29.700 0.162 0.000 0.745 240 E HN 0.376 nan 8.360 nan 0.000 0.458 241 A N 1.353 124.243 122.820 0.118 0.000 1.902 241 A HA -0.224 4.096 4.320 0.000 0.000 0.217 241 A C 1.922 179.545 177.584 0.066 0.000 1.181 241 A CA 1.330 53.412 52.037 0.076 0.000 0.623 241 A CB -0.299 18.735 19.000 0.055 0.000 0.818 241 A HN 0.176 nan 8.150 nan 0.000 0.443 242 Q N -1.068 118.765 119.800 0.056 0.000 2.280 242 Q HA 0.116 4.457 4.340 0.000 0.000 0.202 242 Q C -0.505 175.537 176.000 0.070 0.000 0.903 242 Q CA 0.040 55.859 55.803 0.027 0.000 0.948 242 Q CB 0.137 28.846 28.738 -0.048 0.000 1.058 242 Q HN 0.616 nan 8.270 nan 0.000 0.493 243 K N 0.333 120.811 120.400 0.130 0.000 3.088 243 K HA -0.210 4.110 4.320 0.000 0.000 0.273 243 K C 0.163 176.938 176.600 0.290 0.000 1.111 243 K CA 0.719 57.128 56.287 0.202 0.000 0.803 243 K CB -2.072 30.530 32.500 0.171 0.000 1.226 243 K HN 0.444 nan 8.250 nan 0.000 0.485 244 I N -2.998 117.711 120.570 0.230 0.000 3.474 244 I HA 0.813 4.983 4.170 0.000 0.000 0.294 244 I C 0.208 176.641 176.117 0.527 0.000 1.185 244 I CA -0.955 60.430 61.300 0.142 0.000 1.003 244 I CB 0.941 38.825 38.000 -0.193 0.000 1.327 244 I HN 0.134 nan 8.210 nan 0.000 0.541 245 W N 0.160 121.716 121.300 0.427 0.000 3.005 245 W HA 0.652 5.312 4.660 0.000 0.000 0.343 245 W C -2.351 174.361 176.519 0.322 0.000 1.243 245 W CA -1.198 56.417 57.345 0.450 0.000 1.186 245 W CB 0.375 29.947 29.460 0.187 0.000 1.453 245 W HN 0.634 nan 8.180 nan 0.000 0.575 246 Y N 1.432 121.789 120.300 0.094 0.000 2.391 246 Y HA 0.694 5.244 4.550 0.000 0.000 0.341 246 Y C -0.919 174.916 175.900 -0.109 0.000 0.965 246 Y CA -1.287 56.648 58.100 -0.275 0.000 1.067 246 Y CB 1.836 39.734 38.460 -0.936 0.000 1.199 246 Y HN 0.644 nan 8.280 nan 0.000 0.450 247 E N 4.250 123.888 120.200 -0.938 0.000 2.366 247 E HA 0.159 4.509 4.350 0.000 0.000 0.278 247 E C -1.786 174.462 176.600 -0.588 0.000 0.923 247 E CA -1.074 54.932 56.400 -0.656 0.000 0.761 247 E CB 2.058 31.725 29.700 -0.055 0.000 1.231 247 E HN 0.650 nan 8.360 nan 0.000 0.443 248 H N 2.986 121.787 119.070 -0.449 0.000 2.473 248 H HA 0.489 5.045 4.556 0.001 0.000 0.327 248 H C -0.898 174.377 175.328 -0.088 0.000 1.105 248 H CA -0.129 55.805 56.048 -0.191 0.000 1.280 248 H CB 0.956 30.665 29.762 -0.089 0.000 1.450 248 H HN 0.503 nan 8.280 nan 0.000 0.492 249 R N 3.706 123.822 120.500 -0.640 0.000 2.771 249 R HA 0.373 4.713 4.340 0.000 0.000 0.274 249 R C -0.446 175.589 176.300 -0.441 0.000 0.987 249 R CA -1.030 54.846 56.100 -0.373 0.000 0.908 249 R CB 2.336 32.464 30.300 -0.286 0.000 1.213 249 R HN 0.469 nan 8.270 nan 0.000 0.468 250 L N 2.506 123.632 121.223 -0.161 0.000 2.426 250 L HA 0.067 4.407 4.340 0.000 0.000 0.271 250 L C 1.749 178.571 176.870 -0.080 0.000 1.169 250 L CA 0.001 54.801 54.840 -0.066 0.000 0.836 250 L CB 0.454 42.515 42.059 0.003 0.000 1.112 250 L HN 0.677 nan 8.230 nan 0.000 0.465 251 I N 1.777 122.333 120.570 -0.024 0.000 2.300 251 I HA -0.307 3.863 4.170 0.000 0.000 0.252 251 I C 1.599 177.726 176.117 0.018 0.000 1.119 251 I CA 1.830 63.149 61.300 0.031 0.000 1.384 251 I CB -0.268 37.776 38.000 0.073 0.000 1.062 251 I HN 0.719 nan 8.210 nan 0.000 0.426 252 D N 0.140 120.539 120.400 -0.001 0.000 2.088 252 D HA -0.245 4.396 4.640 0.000 0.000 0.191 252 D C 1.931 178.205 176.300 -0.043 0.000 0.992 252 D CA 1.753 55.748 54.000 -0.009 0.000 0.831 252 D CB -0.533 40.260 40.800 -0.011 0.000 0.973 252 D HN 0.468 nan 8.370 nan 0.000 0.447 253 D N -0.559 119.797 120.400 -0.073 0.000 2.123 253 D HA -0.190 4.451 4.640 0.000 0.000 0.196 253 D C 1.879 178.064 176.300 -0.191 0.000 0.992 253 D CA 0.913 54.842 54.000 -0.118 0.000 0.833 253 D CB -0.153 40.574 40.800 -0.122 0.000 0.954 253 D HN -0.004 nan 8.370 nan 0.000 0.455 254 M N 0.267 119.731 119.600 -0.226 0.000 2.065 254 M HA -0.128 4.353 4.480 0.000 0.000 0.259 254 M C 2.259 178.327 176.300 -0.387 0.000 1.069 254 M CA 1.842 56.906 55.300 -0.393 0.000 1.110 254 M CB -0.754 31.633 32.600 -0.355 0.000 1.328 254 M HN 0.123 nan 8.290 nan 0.000 0.405 255 V N -1.437 118.397 119.914 -0.134 0.000 2.490 255 V HA -0.070 4.050 4.120 0.000 0.000 0.250 255 V C 2.255 178.331 176.094 -0.030 0.000 1.061 255 V CA 1.662 63.960 62.300 -0.004 0.000 1.064 255 V CB -2.277 29.633 31.823 0.146 0.000 0.670 255 V HN 0.482 nan 8.190 nan 0.000 0.461 256 A N -0.483 122.296 122.820 -0.068 0.000 1.897 256 A HA -0.094 4.226 4.320 0.000 0.000 0.215 256 A C 2.256 179.787 177.584 -0.089 0.000 1.181 256 A CA 1.422 53.427 52.037 -0.053 0.000 0.620 256 A CB -0.539 18.426 19.000 -0.058 0.000 0.821 256 A HN 0.540 nan 8.150 nan 0.000 0.443 257 Q N -0.232 119.455 119.800 -0.188 0.000 2.096 257 Q HA -0.165 4.176 4.340 0.000 0.000 0.204 257 Q C 2.434 178.306 176.000 -0.213 0.000 0.982 257 Q CA 1.677 57.331 55.803 -0.248 0.000 0.850 257 Q CB -0.727 27.756 28.738 -0.426 0.000 0.901 257 Q HN 0.647 nan 8.270 nan 0.000 0.422 258 A N 0.833 123.501 122.820 -0.253 0.000 1.902 258 A HA -0.217 4.104 4.320 0.000 0.000 0.217 258 A C 2.149 179.890 177.584 0.261 0.000 1.181 258 A CA 1.887 53.882 52.037 -0.070 0.000 0.623 258 A CB -0.522 18.376 19.000 -0.170 0.000 0.818 258 A HN 0.354 nan 8.150 nan 0.000 0.443 259 M N 0.795 120.542 119.600 0.246 0.000 2.149 259 M HA -0.169 4.312 4.480 0.000 0.000 0.261 259 M C 1.781 178.217 176.300 0.227 0.000 1.064 259 M CA 2.445 57.931 55.300 0.310 0.000 1.102 259 M CB -0.361 32.313 32.600 0.124 0.000 1.369 259 M HN 0.520 nan 8.290 nan 0.000 0.408 260 K N -0.672 119.809 120.400 0.134 0.000 2.374 260 K HA 0.201 4.521 4.320 0.000 0.000 0.196 260 K C 0.548 177.221 176.600 0.122 0.000 1.023 260 K CA 0.383 56.717 56.287 0.078 0.000 1.103 260 K CB -0.262 32.244 32.500 0.011 0.000 0.848 260 K HN 0.374 nan 8.250 nan 0.000 0.528 261 S N 1.502 117.322 115.700 0.199 0.000 2.640 261 S HA 0.004 4.475 4.470 0.000 0.000 0.262 261 S C 0.713 175.479 174.600 0.277 0.000 1.232 261 S CA -0.317 57.991 58.200 0.181 0.000 0.988 261 S CB 0.865 64.162 63.200 0.162 0.000 1.034 261 S HN 0.472 nan 8.310 nan 0.000 0.569 262 E N -0.730 119.588 120.200 0.197 0.000 2.548 262 E HA 0.482 4.832 4.350 0.000 0.000 0.206 262 E C 0.903 177.558 176.600 0.092 0.000 1.005 262 E CA -0.378 56.130 56.400 0.180 0.000 0.951 262 E CB -0.558 29.203 29.700 0.101 0.000 1.035 262 E HN 1.147 nan 8.360 nan 0.000 0.470 263 G N 0.613 109.431 108.800 0.030 0.000 2.693 263 G HA2 0.013 3.974 3.960 0.000 0.000 0.226 263 G HA3 0.013 3.974 3.960 0.000 0.000 0.226 263 G C 0.623 175.351 174.900 -0.286 0.000 1.354 263 G CA -0.198 44.750 45.100 -0.253 0.000 0.873 263 G HN 1.209 nan 8.290 nan 0.000 0.562 264 G N -2.251 106.123 108.800 -0.709 0.000 2.325 264 G HA2 0.439 4.400 3.960 0.000 0.000 0.248 264 G HA3 0.439 4.400 3.960 0.000 0.000 0.248 264 G C 0.079 174.515 174.900 -0.774 0.000 1.108 264 G CA 0.953 45.358 45.100 -1.159 0.000 0.881 264 G HN 2.449 nan 8.290 nan 0.000 0.494 265 F N -1.984 117.727 119.950 -0.399 0.000 2.741 265 F HA 0.801 5.329 4.527 0.001 0.000 0.311 265 F C -0.787 175.173 175.800 0.267 0.000 1.149 265 F CA -2.481 55.540 58.000 0.035 0.000 0.930 265 F CB 0.777 39.838 39.000 0.102 0.000 1.312 265 F HN 0.017 nan 8.300 nan 0.000 0.450 266 I N 2.081 122.978 120.570 0.546 0.000 2.353 266 I HA 0.160 4.330 4.170 0.000 0.000 0.293 266 I C -1.197 175.314 176.117 0.657 0.000 0.992 266 I CA -0.449 61.135 61.300 0.473 0.000 1.268 266 I CB 1.275 39.478 38.000 0.338 0.000 1.387 266 I HN 0.800 nan 8.210 nan 0.000 0.478 267 W N 7.273 128.796 121.300 0.371 0.000 2.391 267 W HA 0.659 5.319 4.660 0.000 0.000 0.312 267 W C -0.610 176.046 176.519 0.229 0.000 1.003 267 W CA -1.824 55.732 57.345 0.351 0.000 1.375 267 W CB 1.241 30.915 29.460 0.356 0.000 1.253 267 W HN 0.571 nan 8.180 nan 0.000 0.416 268 A N 4.967 128.104 122.820 0.529 0.000 2.404 268 A HA 0.540 4.860 4.320 0.000 0.000 0.273 268 A C -0.489 177.286 177.584 0.319 0.000 1.144 268 A CA 0.131 52.357 52.037 0.315 0.000 0.806 268 A CB -0.108 18.916 19.000 0.039 0.000 1.080 268 A HN 0.562 nan 8.150 nan 0.000 0.509 269 C N 2.927 122.365 119.300 0.230 0.000 2.507 269 C HA 0.469 4.929 4.460 0.000 0.000 0.319 269 C C 0.659 175.683 174.990 0.058 0.000 1.208 269 C CA -0.893 58.136 59.018 0.019 0.000 1.619 269 C CB 1.443 28.968 27.740 -0.358 0.000 2.230 269 C HN 0.949 nan 8.230 nan 0.000 0.492 270 K N 1.709 122.106 120.400 -0.004 0.000 2.276 270 K HA 0.025 4.346 4.320 0.000 0.000 0.259 270 K C 1.261 177.795 176.600 -0.110 0.000 1.001 270 K CA -0.160 56.077 56.287 -0.083 0.000 0.927 270 K CB 0.413 32.806 32.500 -0.179 0.000 0.969 270 K HN 0.601 nan 8.250 nan 0.000 0.490 271 N N 1.196 119.822 118.700 -0.124 0.000 2.058 271 N HA -0.286 4.455 4.740 0.000 0.000 0.200 271 N C 1.685 177.124 175.510 -0.119 0.000 1.033 271 N CA 1.928 54.853 53.050 -0.208 0.000 0.880 271 N CB -0.384 37.989 38.487 -0.190 0.000 1.069 271 N HN 0.570 nan 8.380 nan 0.000 0.461 272 Y N 1.875 122.200 120.300 0.041 0.000 2.114 272 Y HA -0.176 4.374 4.550 0.000 0.000 0.284 272 Y C 2.112 178.001 175.900 -0.018 0.000 1.143 272 Y CA 1.973 60.154 58.100 0.136 0.000 1.135 272 Y CB -0.581 37.939 38.460 0.101 0.000 0.980 272 Y HN 0.143 nan 8.280 nan 0.000 0.499 273 D N -0.581 119.760 120.400 -0.098 0.000 2.117 273 D HA -0.161 4.479 4.640 0.000 0.000 0.197 273 D C 2.330 178.422 176.300 -0.346 0.000 0.987 273 D CA 1.547 55.418 54.000 -0.214 0.000 0.829 273 D CB -0.819 39.929 40.800 -0.087 0.000 0.961 273 D HN 0.544 nan 8.370 nan 0.000 0.460 274 G N 0.750 109.355 108.800 -0.325 0.000 2.422 274 G HA2 -0.280 3.680 3.960 0.000 0.000 0.218 274 G HA3 -0.280 3.680 3.960 0.000 0.000 0.218 274 G C 1.438 176.136 174.900 -0.336 0.000 1.146 274 G CA 0.933 45.810 45.100 -0.370 0.000 0.769 274 G HN 0.180 nan 8.290 nan 0.000 0.547 275 D N 0.343 120.544 120.400 -0.332 0.000 2.078 275 D HA -0.111 4.529 4.640 0.000 0.000 0.193 275 D C 2.687 178.822 176.300 -0.275 0.000 0.990 275 D CA 1.207 55.032 54.000 -0.292 0.000 0.827 275 D CB -0.412 40.241 40.800 -0.246 0.000 0.975 275 D HN 0.153 nan 8.370 nan 0.000 0.451 276 V N 0.797 120.484 119.914 -0.379 0.000 2.307 276 V HA -0.179 3.942 4.120 0.000 0.000 0.245 276 V C 2.522 178.496 176.094 -0.201 0.000 1.045 276 V CA 1.492 63.608 62.300 -0.308 0.000 1.024 276 V CB -0.568 30.998 31.823 -0.428 0.000 0.651 276 V HN 0.257 nan 8.190 nan 0.000 0.449 277 Q N 0.565 120.218 119.800 -0.246 0.000 2.224 277 Q HA -0.107 4.233 4.340 0.000 0.000 0.203 277 Q C 2.508 178.411 176.000 -0.161 0.000 0.970 277 Q CA 1.709 57.391 55.803 -0.202 0.000 0.865 277 Q CB -0.666 27.815 28.738 -0.428 0.000 0.922 277 Q HN 0.824 nan 8.270 nan 0.000 0.445 278 S N 0.522 116.104 115.700 -0.196 0.000 2.423 278 S HA -0.121 4.350 4.470 0.000 0.000 0.231 278 S C 1.269 175.847 174.600 -0.035 0.000 1.014 278 S CA 1.166 59.294 58.200 -0.119 0.000 0.965 278 S CB -0.039 63.076 63.200 -0.141 0.000 0.785 278 S HN 0.141 nan 8.310 nan 0.000 0.495 279 D N 1.418 121.794 120.400 -0.040 0.000 2.137 279 D HA 0.040 4.680 4.640 0.000 0.000 0.202 279 D C 2.139 178.467 176.300 0.047 0.000 0.970 279 D CA 1.174 55.176 54.000 0.003 0.000 0.837 279 D CB -0.481 40.309 40.800 -0.017 0.000 0.981 279 D HN 0.421 nan 8.370 nan 0.000 0.475 280 S N -0.538 115.193 115.700 0.051 0.000 2.368 280 S HA -0.109 4.362 4.470 0.000 0.000 0.225 280 S C 2.047 176.772 174.600 0.208 0.000 1.030 280 S CA 0.869 59.135 58.200 0.109 0.000 0.999 280 S CB -0.258 63.011 63.200 0.115 0.000 0.844 280 S HN 0.033 nan 8.310 nan 0.000 0.459 281 V N 2.024 122.072 119.914 0.222 0.000 2.358 281 V HA -0.103 4.018 4.120 0.000 0.000 0.246 281 V C 2.817 179.146 176.094 0.392 0.000 1.047 281 V CA 1.690 64.188 62.300 0.330 0.000 1.035 281 V CB -1.269 30.655 31.823 0.169 0.000 0.658 281 V HN 0.602 nan 8.190 nan 0.000 0.452 282 A N -0.488 122.470 122.820 0.230 0.000 1.902 282 A HA -0.291 4.030 4.320 0.000 0.000 0.217 282 A C 2.169 179.876 177.584 0.205 0.000 1.181 282 A CA 2.131 54.288 52.037 0.200 0.000 0.623 282 A CB -0.535 18.524 19.000 0.100 0.000 0.818 282 A HN 0.522 nan 8.150 nan 0.000 0.443 283 Q N -0.058 119.833 119.800 0.152 0.000 2.167 283 Q HA -0.002 4.338 4.340 0.000 0.000 0.202 283 Q C 1.881 177.941 176.000 0.101 0.000 0.970 283 Q CA 1.844 57.706 55.803 0.099 0.000 0.855 283 Q CB -0.908 27.865 28.738 0.059 0.000 0.911 283 Q HN 0.513 nan 8.270 nan 0.000 0.438 284 G N -1.056 107.843 108.800 0.165 0.000 2.418 284 G HA2 -0.265 3.696 3.960 0.000 0.000 0.217 284 G HA3 -0.265 3.696 3.960 0.000 0.000 0.217 284 G C 0.900 175.799 174.900 -0.001 0.000 1.158 284 G CA 0.836 45.951 45.100 0.025 0.000 0.771 284 G HN 0.463 nan 8.290 nan 0.000 0.545 285 Y N 0.341 120.781 120.300 0.234 0.000 2.516 285 Y HA 0.257 4.807 4.550 0.000 0.000 0.291 285 Y C 2.309 178.249 175.900 0.067 0.000 1.131 285 Y CA 0.828 59.034 58.100 0.175 0.000 1.281 285 Y CB 0.565 39.133 38.460 0.180 0.000 1.013 285 Y HN 0.357 nan 8.280 nan 0.000 0.554 286 G N -1.932 106.973 108.800 0.175 0.000 4.205 286 G HA2 -0.025 3.936 3.960 0.000 0.000 0.200 286 G HA3 -0.025 3.936 3.960 0.000 0.000 0.200 286 G C -0.203 174.726 174.900 0.047 0.000 1.190 286 G CA 0.116 45.266 45.100 0.083 0.000 0.861 286 G HN 0.182 nan 8.290 nan 0.000 0.326 287 S N -0.825 114.908 115.700 0.056 0.000 2.537 287 S HA 0.531 5.001 4.470 0.000 0.000 0.271 287 S C 0.756 175.374 174.600 0.030 0.000 1.148 287 S CA -0.330 57.882 58.200 0.020 0.000 0.868 287 S CB 1.048 64.238 63.200 -0.017 0.000 1.115 287 S HN 0.482 nan 8.310 nan 0.000 0.461 288 L N 3.026 124.259 121.223 0.016 0.000 2.353 288 L HA 0.069 4.409 4.340 0.000 0.000 0.220 288 L C 2.391 179.308 176.870 0.078 0.000 1.133 288 L CA 1.482 56.348 54.840 0.043 0.000 0.798 288 L CB -0.596 41.474 42.059 0.019 0.000 0.922 288 L HN 0.890 nan 8.230 nan 0.000 0.445 289 G N -0.890 107.911 108.800 0.002 0.000 2.744 289 G HA2 -0.048 3.912 3.960 0.000 0.000 0.211 289 G HA3 -0.048 3.912 3.960 0.000 0.000 0.211 289 G C 0.946 175.865 174.900 0.031 0.000 1.143 289 G CA 0.004 45.117 45.100 0.022 0.000 0.788 289 G HN 0.101 nan 8.290 nan 0.000 0.534 290 M N 0.841 120.439 119.600 -0.003 0.000 2.741 290 M HA 0.557 5.037 4.480 0.000 0.000 0.283 290 M C -0.536 175.714 176.300 -0.084 0.000 1.176 290 M CA -0.057 55.200 55.300 -0.072 0.000 1.139 290 M CB 0.317 32.879 32.600 -0.063 0.000 1.234 290 M HN 0.181 nan 8.290 nan 0.000 0.497 291 M N 1.559 121.105 119.600 -0.089 0.000 2.426 291 M HA 0.454 4.934 4.480 0.000 0.000 0.289 291 M C -1.101 175.159 176.300 -0.066 0.000 1.168 291 M CA -0.198 55.055 55.300 -0.078 0.000 0.933 291 M CB 2.420 35.008 32.600 -0.019 0.000 1.750 291 M HN 0.476 nan 8.290 nan 0.000 0.494 292 T N 0.234 114.760 114.554 -0.047 0.000 2.929 292 T HA 0.750 5.100 4.350 0.000 0.000 0.284 292 T C -0.475 174.236 174.700 0.020 0.000 1.014 292 T CA -0.749 61.364 62.100 0.022 0.000 1.051 292 T CB 1.656 70.573 68.868 0.082 0.000 1.028 292 T HN 0.621 nan 8.240 nan 0.000 0.485 293 S N 0.990 116.707 115.700 0.029 0.000 2.706 293 S HA 0.550 5.020 4.470 0.000 0.000 0.270 293 S C -1.476 173.134 174.600 0.017 0.000 1.163 293 S CA -0.668 57.536 58.200 0.007 0.000 1.042 293 S CB 0.520 63.695 63.200 -0.041 0.000 1.079 293 S HN 0.748 nan 8.310 nan 0.000 0.474 294 V N 5.355 125.295 119.914 0.043 0.000 2.525 294 V HA 0.525 4.646 4.120 0.000 0.000 0.299 294 V C -0.447 175.670 176.094 0.038 0.000 1.034 294 V CA -0.837 61.483 62.300 0.034 0.000 0.863 294 V CB 1.604 33.454 31.823 0.045 0.000 0.999 294 V HN 0.816 nan 8.190 nan 0.000 0.423 295 L N 6.803 128.019 121.223 -0.011 0.000 2.315 295 L HA 0.544 4.885 4.340 0.000 0.000 0.283 295 L C -0.340 176.528 176.870 -0.004 0.000 1.089 295 L CA 0.483 55.310 54.840 -0.021 0.000 0.833 295 L CB 1.169 43.199 42.059 -0.049 0.000 1.170 295 L HN 0.464 nan 8.230 nan 0.000 0.442 296 V N 5.614 125.558 119.914 0.050 0.000 2.328 296 V HA 0.286 4.406 4.120 0.000 0.000 0.278 296 V C 0.138 176.262 176.094 0.050 0.000 1.021 296 V CA -0.634 61.700 62.300 0.056 0.000 0.838 296 V CB 0.850 32.781 31.823 0.181 0.000 0.999 296 V HN 0.915 nan 8.190 nan 0.000 0.447 297 C N 6.735 126.044 119.300 0.015 0.000 2.604 297 C HA 0.243 4.703 4.460 0.000 0.000 0.396 297 C C -0.365 174.647 174.990 0.036 0.000 1.282 297 C CA -0.800 58.230 59.018 0.020 0.000 2.292 297 C CB 0.647 28.390 27.740 0.005 0.000 2.633 297 C HN 0.688 nan 8.230 nan 0.000 0.620 298 P HA -0.134 nan 4.420 nan 0.000 0.220 298 P C 0.866 178.178 177.300 0.020 0.000 1.144 298 P CA 1.411 64.531 63.100 0.032 0.000 0.800 298 P CB -0.078 31.632 31.700 0.018 0.000 0.772 299 D N -1.575 118.835 120.400 0.017 0.000 2.363 299 D HA 0.022 4.663 4.640 0.000 0.000 0.220 299 D C 1.387 177.704 176.300 0.028 0.000 0.994 299 D CA 0.758 54.767 54.000 0.015 0.000 0.890 299 D CB -1.296 39.512 40.800 0.013 0.000 0.906 299 D HN 0.151 nan 8.370 nan 0.000 0.530 300 G N 1.059 109.882 108.800 0.039 0.000 2.258 300 G HA2 -0.386 3.574 3.960 0.000 0.000 0.274 300 G HA3 -0.386 3.574 3.960 0.000 0.000 0.274 300 G C 0.708 175.659 174.900 0.086 0.000 1.021 300 G CA 0.883 46.015 45.100 0.054 0.000 0.798 300 G HN 0.591 nan 8.290 nan 0.000 0.507 301 K N -1.715 118.743 120.400 0.096 0.000 2.598 301 K HA 0.134 4.454 4.320 0.000 0.000 0.214 301 K C 0.360 177.094 176.600 0.223 0.000 1.575 301 K CA 0.619 57.002 56.287 0.160 0.000 1.042 301 K CB 0.688 33.239 32.500 0.085 0.000 1.338 301 K HN 0.253 nan 8.250 nan 0.000 0.590 302 T N 1.210 115.823 114.554 0.099 0.000 2.867 302 T HA 0.538 4.888 4.350 0.000 0.000 0.282 302 T C -1.021 173.655 174.700 -0.041 0.000 1.000 302 T CA -0.434 61.701 62.100 0.059 0.000 1.042 302 T CB 2.122 71.005 68.868 0.025 0.000 0.973 302 T HN -0.096 nan 8.240 nan 0.000 0.465 303 V N 2.106 121.980 119.914 -0.066 0.000 3.048 303 V HA 0.509 4.629 4.120 0.000 0.000 0.303 303 V C -0.889 175.167 176.094 -0.064 0.000 1.214 303 V CA -0.889 61.325 62.300 -0.144 0.000 0.984 303 V CB 2.363 33.930 31.823 -0.425 0.000 1.054 303 V HN 0.911 nan 8.190 nan 0.000 0.430 304 E N 2.673 122.837 120.200 -0.059 0.000 2.279 304 E HA 0.689 5.039 4.350 0.000 0.000 0.252 304 E C -0.698 175.876 176.600 -0.043 0.000 0.894 304 E CA -0.491 55.881 56.400 -0.047 0.000 0.785 304 E CB 1.811 31.480 29.700 -0.052 0.000 1.237 304 E HN 0.910 nan 8.360 nan 0.000 0.418 305 A N 4.336 127.134 122.820 -0.036 0.000 2.340 305 A HA 0.529 4.850 4.320 0.000 0.000 0.268 305 A C -0.033 177.539 177.584 -0.019 0.000 1.100 305 A CA -0.174 51.854 52.037 -0.016 0.000 0.803 305 A CB 0.612 19.611 19.000 -0.001 0.000 1.043 305 A HN 0.831 nan 8.150 nan 0.000 0.488 306 E N -0.056 120.140 120.200 -0.007 0.000 2.435 306 E HA 0.696 5.047 4.350 0.000 0.000 0.272 306 E C -1.037 175.549 176.600 -0.023 0.000 1.031 306 E CA -0.882 55.502 56.400 -0.026 0.000 0.872 306 E CB 1.410 31.063 29.700 -0.079 0.000 1.588 306 E HN 0.948 nan 8.360 nan 0.000 0.460 307 A N 0.212 122.974 122.820 -0.097 0.000 2.304 307 A HA 0.694 5.014 4.320 0.000 0.000 0.314 307 A C 0.509 177.913 177.584 -0.300 0.000 1.187 307 A CA -0.016 51.887 52.037 -0.223 0.000 0.810 307 A CB 1.148 19.943 19.000 -0.341 0.000 1.183 307 A HN 0.766 nan 8.150 nan 0.000 0.487 308 A N 2.266 124.945 122.820 -0.234 0.000 1.902 308 A HA 0.061 4.381 4.320 0.000 0.000 0.217 308 A C 1.231 178.730 177.584 -0.142 0.000 1.181 308 A CA 1.889 53.830 52.037 -0.159 0.000 0.623 308 A CB -1.176 17.771 19.000 -0.089 0.000 0.818 308 A HN 1.185 nan 8.150 nan 0.000 0.443 309 H N -1.596 117.455 119.070 -0.031 0.000 2.503 309 H HA 0.513 5.069 4.556 0.000 0.000 0.375 309 H C 0.954 176.256 175.328 -0.043 0.000 1.801 309 H CA -0.526 55.499 56.048 -0.038 0.000 1.450 309 H CB -0.414 29.326 29.762 -0.036 0.000 1.601 309 H HN 0.221 nan 8.280 nan 0.000 0.581 310 G N -1.767 107.180 108.800 0.245 0.000 2.574 310 G HA2 0.268 4.229 3.960 0.000 0.000 0.248 310 G HA3 0.268 4.229 3.960 0.000 0.000 0.248 310 G C 0.750 175.752 174.900 0.171 0.000 1.422 310 G CA -0.210 44.967 45.100 0.130 0.000 1.051 310 G HN 0.957 nan 8.290 nan 0.000 0.560 311 T N -2.741 111.840 114.554 0.045 0.000 3.148 311 T HA 0.127 4.478 4.350 0.000 0.000 0.253 311 T C 0.770 175.456 174.700 -0.022 0.000 1.134 311 T CA 0.602 62.704 62.100 0.004 0.000 1.051 311 T CB -0.325 68.510 68.868 -0.055 0.000 0.959 311 T HN 1.385 nan 8.240 nan 0.000 0.525 312 V N 1.356 121.239 119.914 -0.052 0.000 6.078 312 V HA -0.263 3.858 4.120 0.000 0.000 0.301 312 V C 1.557 177.636 176.094 -0.024 0.000 0.571 312 V CA 0.806 63.018 62.300 -0.147 0.000 0.625 312 V CB -3.502 28.142 31.823 -0.299 0.000 0.271 312 V HN 0.658 nan 8.190 nan 0.000 0.788 313 T N -0.060 114.516 114.554 0.037 0.000 2.759 313 T HA -0.213 4.137 4.350 0.000 0.000 0.269 313 T C 1.913 176.731 174.700 0.197 0.000 1.042 313 T CA 2.176 64.362 62.100 0.144 0.000 1.140 313 T CB -0.164 68.776 68.868 0.119 0.000 0.864 313 T HN 0.743 nan 8.240 nan 0.000 0.455 314 R N 0.257 120.836 120.500 0.132 0.000 2.091 314 R HA -0.096 4.244 4.340 0.000 0.000 0.238 314 R C 2.346 178.823 176.300 0.296 0.000 1.136 314 R CA 1.552 57.761 56.100 0.183 0.000 0.959 314 R CB -0.437 29.961 30.300 0.164 0.000 0.856 314 R HN 0.663 nan 8.270 nan 0.000 0.437 315 H N -1.644 117.492 119.070 0.110 0.000 2.403 315 H HA -0.120 4.437 4.556 0.001 0.000 0.298 315 H C 1.835 177.284 175.328 0.202 0.000 1.059 315 H CA 0.899 57.019 56.048 0.120 0.000 1.363 315 H CB -0.038 29.772 29.762 0.080 0.000 1.410 315 H HN 0.175 nan 8.280 nan 0.000 0.528 316 Y N 2.346 122.782 120.300 0.226 0.000 2.165 316 Y HA -0.241 4.309 4.550 0.001 0.000 0.286 316 Y C 2.307 178.357 175.900 0.249 0.000 1.155 316 Y CA 1.193 59.427 58.100 0.223 0.000 1.164 316 Y CB -0.079 38.479 38.460 0.163 0.000 0.978 316 Y HN -0.032 nan 8.280 nan 0.000 0.513 317 R N -0.217 120.398 120.500 0.192 0.000 2.096 317 R HA -0.172 4.169 4.340 0.000 0.000 0.235 317 R C 2.278 178.595 176.300 0.028 0.000 1.127 317 R CA 1.847 57.987 56.100 0.066 0.000 0.968 317 R CB -0.862 29.500 30.300 0.104 0.000 0.861 317 R HN 0.486 nan 8.270 nan 0.000 0.440 318 M N -0.903 118.749 119.600 0.087 0.000 2.175 318 M HA -0.165 4.315 4.480 0.000 0.000 0.264 318 M C 2.093 178.430 176.300 0.061 0.000 1.063 318 M CA 1.364 56.702 55.300 0.062 0.000 1.119 318 M CB -0.471 32.171 32.600 0.069 0.000 1.377 318 M HN 0.024 nan 8.290 nan 0.000 0.415 319 Y N 1.682 121.966 120.300 -0.027 0.000 2.181 319 Y HA -0.252 4.299 4.550 0.001 0.000 0.288 319 Y C 2.160 177.994 175.900 -0.111 0.000 1.146 319 Y CA 1.814 59.894 58.100 -0.033 0.000 1.164 319 Y CB -0.368 38.090 38.460 -0.004 0.000 0.982 319 Y HN 0.261 nan 8.280 nan 0.000 0.515 320 Q N -0.146 119.482 119.800 -0.287 0.000 2.369 320 Q HA -0.102 4.238 4.340 0.000 0.000 0.206 320 Q C 1.438 177.307 176.000 -0.220 0.000 0.963 320 Q CA 1.107 56.710 55.803 -0.333 0.000 0.894 320 Q CB -0.026 28.544 28.738 -0.280 0.000 0.965 320 Q HN 0.435 nan 8.270 nan 0.000 0.475 321 K N -0.467 119.842 120.400 -0.152 0.000 2.387 321 K HA 0.121 4.441 4.320 0.000 0.000 0.198 321 K C 0.525 177.063 176.600 -0.105 0.000 1.022 321 K CA 0.348 56.575 56.287 -0.100 0.000 1.128 321 K CB 0.707 33.175 32.500 -0.053 0.000 0.853 321 K HN 0.270 nan 8.250 nan 0.000 0.523 322 G N 2.124 110.824 108.800 -0.166 0.000 2.198 322 G HA2 -0.305 3.655 3.960 0.000 0.000 0.260 322 G HA3 -0.305 3.655 3.960 0.000 0.000 0.260 322 G C -0.329 174.532 174.900 -0.065 0.000 1.025 322 G CA 0.184 45.197 45.100 -0.145 0.000 0.769 322 G HN 0.371 nan 8.290 nan 0.000 0.507 323 Q N -0.327 119.456 119.800 -0.029 0.000 2.230 323 Q HA 0.452 4.792 4.340 0.000 0.000 0.253 323 Q C 0.350 176.395 176.000 0.076 0.000 0.919 323 Q CA -0.650 55.164 55.803 0.018 0.000 0.908 323 Q CB 1.591 30.340 28.738 0.017 0.000 1.245 323 Q HN 0.534 nan 8.270 nan 0.000 0.437 324 E N 1.506 121.756 120.200 0.084 0.000 2.414 324 E HA 0.023 4.373 4.350 0.000 0.000 0.263 324 E C -0.812 175.873 176.600 0.142 0.000 1.000 324 E CA 0.146 56.628 56.400 0.137 0.000 0.914 324 E CB 0.644 30.416 29.700 0.120 0.000 0.948 324 E HN 0.604 nan 8.360 nan 0.000 0.444 325 T N 0.586 115.260 114.554 0.201 0.000 2.916 325 T HA 0.466 4.816 4.350 0.000 0.000 0.292 325 T C -0.429 174.340 174.700 0.115 0.000 1.055 325 T CA -0.964 61.206 62.100 0.116 0.000 1.009 325 T CB 1.779 70.743 68.868 0.161 0.000 1.118 325 T HN 0.196 nan 8.240 nan 0.000 0.497 326 S N 1.159 116.855 115.700 -0.006 0.000 2.389 326 S HA 0.514 4.984 4.470 0.000 0.000 0.201 326 S C -0.822 173.762 174.600 -0.027 0.000 1.422 326 S CA -0.529 57.674 58.200 0.005 0.000 1.216 326 S CB 0.076 63.246 63.200 -0.050 0.000 1.130 326 S HN 0.856 nan 8.310 nan 0.000 0.465 327 T N 3.930 118.510 114.554 0.043 0.000 2.794 327 T HA 0.355 4.706 4.350 0.000 0.000 0.280 327 T C -0.029 174.667 174.700 -0.006 0.000 0.987 327 T CA -0.653 61.503 62.100 0.095 0.000 0.993 327 T CB 0.888 69.842 68.868 0.143 0.000 0.939 327 T HN 0.510 nan 8.240 nan 0.000 0.449 328 N N 4.162 122.832 118.700 -0.050 0.000 2.452 328 N HA 0.120 4.861 4.740 0.000 0.000 0.266 328 N C -1.564 173.968 175.510 0.036 0.000 1.175 328 N CA -1.638 51.372 53.050 -0.066 0.000 0.945 328 N CB 1.231 39.663 38.487 -0.093 0.000 1.063 328 N HN 0.339 nan 8.380 nan 0.000 0.472 329 P HA 0.120 nan 4.420 nan 0.000 0.275 329 P C 1.348 178.794 177.300 0.243 0.000 1.310 329 P CA -0.106 63.117 63.100 0.203 0.000 0.904 329 P CB 0.704 32.532 31.700 0.213 0.000 1.381 330 I N 1.322 122.028 120.570 0.227 0.000 2.208 330 I HA -0.213 3.957 4.170 0.000 0.000 0.245 330 I C 2.490 178.714 176.117 0.178 0.000 1.097 330 I CA 1.561 62.985 61.300 0.206 0.000 1.363 330 I CB -1.860 36.177 38.000 0.061 0.000 1.051 330 I HN -0.044 nan 8.210 nan 0.000 0.413 331 A N 0.359 123.268 122.820 0.148 0.000 1.908 331 A HA -0.183 4.137 4.320 0.000 0.000 0.218 331 A C 2.580 180.306 177.584 0.237 0.000 1.181 331 A CA 2.196 54.322 52.037 0.148 0.000 0.627 331 A CB -0.788 18.328 19.000 0.193 0.000 0.818 331 A HN 0.444 nan 8.150 nan 0.000 0.445 332 S N -0.316 115.566 115.700 0.303 0.000 2.402 332 S HA -0.050 4.421 4.470 0.000 0.000 0.229 332 S C 1.749 176.585 174.600 0.393 0.000 1.021 332 S CA 1.305 59.736 58.200 0.384 0.000 0.974 332 S CB -0.427 63.029 63.200 0.427 0.000 0.800 332 S HN 0.549 nan 8.310 nan 0.000 0.484 333 I N 0.153 120.925 120.570 0.336 0.000 2.315 333 I HA -0.118 4.053 4.170 0.000 0.000 0.248 333 I C 1.570 177.892 176.117 0.341 0.000 1.117 333 I CA 1.119 62.593 61.300 0.289 0.000 1.404 333 I CB -0.265 37.881 38.000 0.244 0.000 1.071 333 I HN 0.204 nan 8.210 nan 0.000 0.419 334 F N 0.992 121.016 119.950 0.123 0.000 2.502 334 F HA -0.014 4.513 4.527 0.000 0.000 0.298 334 F C 2.440 178.301 175.800 0.101 0.000 1.111 334 F CA 0.674 58.727 58.000 0.089 0.000 1.445 334 F CB -0.798 38.236 39.000 0.056 0.000 1.081 334 F HN -0.015 nan 8.300 nan 0.000 0.558 335 A N -0.814 122.181 122.820 0.292 0.000 1.898 335 A HA -0.177 4.143 4.320 0.000 0.000 0.216 335 A C 1.987 179.616 177.584 0.074 0.000 1.181 335 A CA 1.358 53.494 52.037 0.165 0.000 0.620 335 A CB -1.216 17.907 19.000 0.204 0.000 0.819 335 A HN 0.465 nan 8.150 nan 0.000 0.442 336 W N 0.665 121.986 121.300 0.034 0.000 2.379 336 W HA -0.127 4.534 4.660 0.001 0.000 0.307 336 W C 2.983 179.499 176.519 -0.005 0.000 1.200 336 W CA 2.388 59.725 57.345 -0.013 0.000 1.297 336 W CB -0.918 28.475 29.460 -0.112 0.000 1.140 336 W HN 0.478 nan 8.180 nan 0.000 0.507 337 T N -1.198 113.444 114.554 0.147 0.000 2.720 337 T HA -0.185 4.165 4.350 0.000 0.000 0.268 337 T C 1.925 176.624 174.700 -0.002 0.000 1.037 337 T CA 1.116 63.199 62.100 -0.027 0.000 1.144 337 T CB -0.364 68.303 68.868 -0.335 0.000 0.864 337 T HN -0.082 nan 8.240 nan 0.000 0.444 338 R N 1.340 121.853 120.500 0.023 0.000 2.092 338 R HA 0.115 4.455 4.340 0.000 0.000 0.231 338 R C 2.892 179.235 176.300 0.072 0.000 1.119 338 R CA 1.464 57.591 56.100 0.046 0.000 0.970 338 R CB -1.509 28.834 30.300 0.072 0.000 0.864 338 R HN 0.628 nan 8.270 nan 0.000 0.440 339 G N 0.739 109.579 108.800 0.067 0.000 2.394 339 G HA2 -0.161 3.800 3.960 0.000 0.000 0.214 339 G HA3 -0.161 3.800 3.960 0.000 0.000 0.214 339 G C 1.609 176.585 174.900 0.126 0.000 1.176 339 G CA 0.111 45.257 45.100 0.077 0.000 0.786 339 G HN 0.186 nan 8.290 nan 0.000 0.533 340 L N 0.780 122.088 121.223 0.142 0.000 2.131 340 L HA -0.068 4.272 4.340 0.000 0.000 0.210 340 L C 3.347 180.298 176.870 0.135 0.000 1.092 340 L CA 0.888 55.831 54.840 0.171 0.000 0.759 340 L CB -0.324 41.892 42.059 0.261 0.000 0.903 340 L HN 0.323 nan 8.230 nan 0.000 0.435 341 A N -0.622 122.263 122.820 0.109 0.000 1.930 341 A HA -0.269 4.052 4.320 0.000 0.000 0.217 341 A C 2.109 179.749 177.584 0.093 0.000 1.175 341 A CA 1.706 53.790 52.037 0.078 0.000 0.627 341 A CB -0.696 18.328 19.000 0.040 0.000 0.815 341 A HN 0.478 nan 8.150 nan 0.000 0.443 342 H N -0.538 118.550 119.070 0.030 0.000 2.428 342 H HA -0.032 4.525 4.556 0.000 0.000 0.296 342 H C 2.148 177.497 175.328 0.035 0.000 1.062 342 H CA 1.757 57.821 56.048 0.025 0.000 1.350 342 H CB -0.035 29.741 29.762 0.023 0.000 1.403 342 H HN 0.386 nan 8.280 nan 0.000 0.533 343 R N 0.600 121.108 120.500 0.014 0.000 2.073 343 R HA -0.013 4.328 4.340 0.000 0.000 0.234 343 R C 2.385 178.658 176.300 -0.045 0.000 1.134 343 R CA 1.667 57.754 56.100 -0.022 0.000 0.952 343 R CB -1.000 29.337 30.300 0.061 0.000 0.850 343 R HN 0.349 nan 8.270 nan 0.000 0.433 344 A N 0.962 123.784 122.820 0.004 0.000 1.908 344 A HA -0.225 4.096 4.320 0.000 0.000 0.218 344 A C 2.154 179.722 177.584 -0.027 0.000 1.181 344 A CA 1.892 53.936 52.037 0.012 0.000 0.627 344 A CB -0.669 18.363 19.000 0.053 0.000 0.818 344 A HN 0.467 nan 8.150 nan 0.000 0.445 345 K N -0.260 120.102 120.400 -0.063 0.000 2.026 345 K HA -0.085 4.236 4.320 0.000 0.000 0.208 345 K C 1.856 178.387 176.600 -0.116 0.000 1.048 345 K CA 1.504 57.743 56.287 -0.081 0.000 0.929 345 K CB -0.329 32.118 32.500 -0.088 0.000 0.713 345 K HN 0.486 nan 8.250 nan 0.000 0.439 346 L N 0.722 121.824 121.223 -0.203 0.000 2.191 346 L HA -0.160 4.180 4.340 0.000 0.000 0.212 346 L C 0.952 177.776 176.870 -0.076 0.000 1.103 346 L CA 1.000 55.742 54.840 -0.164 0.000 0.769 346 L CB -0.145 41.784 42.059 -0.218 0.000 0.908 346 L HN 0.209 nan 8.230 nan 0.000 0.438 347 D N -1.170 119.198 120.400 -0.054 0.000 2.440 347 D HA 0.038 4.678 4.640 0.000 0.000 0.216 347 D C 0.029 176.321 176.300 -0.012 0.000 1.150 347 D CA -0.037 53.950 54.000 -0.022 0.000 0.832 347 D CB 0.092 40.887 40.800 -0.007 0.000 0.992 347 D HN 0.087 nan 8.370 nan 0.000 0.502 348 N N 1.886 120.576 118.700 -0.016 0.000 2.716 348 N HA -0.202 4.539 4.740 0.000 0.000 0.250 348 N C -0.295 175.219 175.510 0.007 0.000 1.033 348 N CA 0.390 53.438 53.050 -0.004 0.000 0.727 348 N CB -1.434 37.050 38.487 -0.004 0.000 0.950 348 N HN 0.264 nan 8.380 nan 0.000 0.541 349 N N 1.151 119.859 118.700 0.014 0.000 2.663 349 N HA 0.065 4.805 4.740 0.000 0.000 0.250 349 N C 1.172 176.712 175.510 0.049 0.000 1.129 349 N CA -0.039 53.028 53.050 0.028 0.000 0.995 349 N CB 0.511 39.017 38.487 0.032 0.000 1.324 349 N HN 0.343 nan 8.380 nan 0.000 0.512 350 K N 2.365 122.792 120.400 0.044 0.000 2.044 350 K HA -0.224 4.097 4.320 0.000 0.000 0.210 350 K C 0.704 177.370 176.600 0.110 0.000 1.049 350 K CA 1.721 58.047 56.287 0.065 0.000 0.927 350 K CB 0.314 32.836 32.500 0.037 0.000 0.713 350 K HN 0.307 nan 8.250 nan 0.000 0.443 351 E N 0.859 121.107 120.200 0.080 0.000 2.038 351 E HA -0.198 4.153 4.350 0.000 0.000 0.195 351 E C 1.834 178.554 176.600 0.200 0.000 1.000 351 E CA 1.133 57.599 56.400 0.109 0.000 0.803 351 E CB -0.353 29.374 29.700 0.045 0.000 0.750 351 E HN 0.243 nan 8.360 nan 0.000 0.448 352 L N 0.499 121.808 121.223 0.145 0.000 2.042 352 L HA -0.116 4.224 4.340 0.000 0.000 0.210 352 L C 2.061 179.066 176.870 0.226 0.000 1.076 352 L CA 2.139 57.086 54.840 0.179 0.000 0.749 352 L CB -0.898 41.227 42.059 0.110 0.000 0.893 352 L HN 0.134 nan 8.230 nan 0.000 0.432 353 A N -1.174 121.741 122.820 0.160 0.000 1.933 353 A HA -0.275 4.045 4.320 0.000 0.000 0.218 353 A C 2.289 179.943 177.584 0.117 0.000 1.175 353 A CA 1.872 53.977 52.037 0.115 0.000 0.628 353 A CB -1.163 17.886 19.000 0.082 0.000 0.814 353 A HN 0.559 nan 8.150 nan 0.000 0.444 354 F N -0.697 119.284 119.950 0.050 0.000 2.146 354 F HA -0.120 4.407 4.527 0.000 0.000 0.298 354 F C 1.897 177.711 175.800 0.023 0.000 1.096 354 F CA 1.883 59.899 58.000 0.026 0.000 1.275 354 F CB -0.354 38.666 39.000 0.033 0.000 1.008 354 F HN 0.301 nan 8.300 nan 0.000 0.480 355 F N 0.983 121.017 119.950 0.140 0.000 2.102 355 F HA -0.127 4.401 4.527 0.000 0.000 0.298 355 F C 2.288 178.024 175.800 -0.108 0.000 1.105 355 F CA 1.637 59.652 58.000 0.025 0.000 1.239 355 F CB -1.036 38.003 39.000 0.066 0.000 0.991 355 F HN -0.002 nan 8.300 nan 0.000 0.474 356 A N 0.527 123.288 122.820 -0.098 0.000 1.883 356 A HA -0.286 4.034 4.320 0.000 0.000 0.217 356 A C 2.308 179.667 177.584 -0.375 0.000 1.186 356 A CA 1.942 53.842 52.037 -0.229 0.000 0.624 356 A CB -1.349 17.635 19.000 -0.026 0.000 0.822 356 A HN 0.628 nan 8.150 nan 0.000 0.444 357 N N 0.303 118.808 118.700 -0.326 0.000 2.188 357 N HA -0.116 4.624 4.740 0.000 0.000 0.184 357 N C 1.935 177.181 175.510 -0.440 0.000 1.018 357 N CA 1.420 54.260 53.050 -0.351 0.000 0.858 357 N CB -0.243 38.061 38.487 -0.305 0.000 0.989 357 N HN 0.361 nan 8.380 nan 0.000 0.426 358 A N 1.494 123.973 122.820 -0.568 0.000 1.883 358 A HA -0.144 4.177 4.320 0.000 0.000 0.217 358 A C 2.179 179.485 177.584 -0.464 0.000 1.186 358 A CA 1.072 52.787 52.037 -0.537 0.000 0.624 358 A CB -0.815 17.855 19.000 -0.549 0.000 0.822 358 A HN 0.374 nan 8.150 nan 0.000 0.444 359 L N 0.028 120.888 121.223 -0.605 0.000 2.093 359 L HA -0.107 4.233 4.340 0.000 0.000 0.208 359 L C 2.083 178.712 176.870 -0.401 0.000 1.085 359 L CA 2.250 56.769 54.840 -0.534 0.000 0.755 359 L CB -0.756 40.887 42.059 -0.692 0.000 0.904 359 L HN 0.526 nan 8.230 nan 0.000 0.435 360 E N -0.332 119.587 120.200 -0.469 0.000 2.072 360 E HA -0.243 4.107 4.350 0.000 0.000 0.191 360 E C 1.929 178.450 176.600 -0.132 0.000 0.985 360 E CA 1.464 57.585 56.400 -0.465 0.000 0.801 360 E CB -0.057 29.295 29.700 -0.580 0.000 0.750 360 E HN 0.757 nan 8.360 nan 0.000 0.452 361 E N 0.430 120.535 120.200 -0.159 0.000 2.208 361 E HA -0.106 4.244 4.350 0.000 0.000 0.193 361 E C 2.100 178.666 176.600 -0.057 0.000 0.988 361 E CA 0.801 57.155 56.400 -0.077 0.000 0.828 361 E CB -0.097 29.538 29.700 -0.109 0.000 0.763 361 E HN 0.038 nan 8.360 nan 0.000 0.478 362 V N 1.569 121.416 119.914 -0.111 0.000 2.427 362 V HA -0.239 3.881 4.120 0.000 0.000 0.248 362 V C 2.336 178.408 176.094 -0.036 0.000 1.051 362 V CA 1.981 64.224 62.300 -0.096 0.000 1.048 362 V CB -0.312 31.415 31.823 -0.161 0.000 0.666 362 V HN 0.291 nan 8.190 nan 0.000 0.456 363 S N 0.013 115.718 115.700 0.009 0.000 2.356 363 S HA -0.117 4.354 4.470 0.000 0.000 0.223 363 S C 1.877 176.578 174.600 0.169 0.000 1.032 363 S CA 1.689 59.962 58.200 0.122 0.000 1.005 363 S CB -0.294 63.089 63.200 0.305 0.000 0.867 363 S HN 0.506 nan 8.310 nan 0.000 0.449 364 I N 1.362 122.027 120.570 0.158 0.000 2.252 364 I HA -0.160 4.010 4.170 0.000 0.000 0.245 364 I C 2.537 178.719 176.117 0.108 0.000 1.102 364 I CA 1.176 62.556 61.300 0.134 0.000 1.385 364 I CB -0.378 37.693 38.000 0.119 0.000 1.064 364 I HN 0.304 nan 8.210 nan 0.000 0.414 365 E N 0.354 120.599 120.200 0.075 0.000 2.085 365 E HA -0.193 4.157 4.350 0.000 0.000 0.194 365 E C 2.120 178.785 176.600 0.108 0.000 0.994 365 E CA 1.923 58.364 56.400 0.067 0.000 0.801 365 E CB -0.082 29.634 29.700 0.025 0.000 0.743 365 E HN 0.448 nan 8.360 nan 0.000 0.453 366 T N 1.156 115.774 114.554 0.107 0.000 2.674 366 T HA -0.149 4.201 4.350 0.000 0.000 0.265 366 T C 1.958 176.850 174.700 0.320 0.000 1.039 366 T CA 1.082 63.280 62.100 0.163 0.000 1.150 366 T CB -0.209 68.693 68.868 0.057 0.000 0.864 366 T HN 0.120 nan 8.240 nan 0.000 0.427 367 I N 0.992 121.737 120.570 0.292 0.000 2.226 367 I HA -0.141 4.029 4.170 0.000 0.000 0.245 367 I C 2.563 178.786 176.117 0.177 0.000 1.100 367 I CA 1.373 62.833 61.300 0.266 0.000 1.374 367 I CB -0.446 37.676 38.000 0.204 0.000 1.057 367 I HN 0.326 nan 8.210 nan 0.000 0.413 368 E N 0.972 121.258 120.200 0.144 0.000 2.268 368 E HA -0.138 4.212 4.350 0.000 0.000 0.195 368 E C 2.100 178.765 176.600 0.108 0.000 0.995 368 E CA 0.982 57.444 56.400 0.102 0.000 0.836 368 E CB -0.101 29.649 29.700 0.084 0.000 0.763 368 E HN 0.505 nan 8.360 nan 0.000 0.491 369 A N 0.291 123.215 122.820 0.174 0.000 2.206 369 A HA 0.212 4.532 4.320 0.000 0.000 0.211 369 A C 1.763 179.410 177.584 0.106 0.000 1.158 369 A CA 0.949 53.110 52.037 0.206 0.000 0.761 369 A CB -0.045 19.160 19.000 0.342 0.000 0.801 369 A HN 0.346 nan 8.150 nan 0.000 0.473 370 G N -2.422 106.406 108.800 0.047 0.000 2.192 370 G HA2 -0.156 3.805 3.960 0.000 0.000 0.193 370 G HA3 -0.156 3.805 3.960 0.000 0.000 0.193 370 G C -0.156 174.546 174.900 -0.329 0.000 0.999 370 G CA -0.159 44.825 45.100 -0.193 0.000 0.659 370 G HN 0.341 nan 8.290 nan 0.000 0.503 371 F N 1.948 121.981 119.950 0.138 0.000 2.361 371 F HA 0.810 5.337 4.527 0.000 0.000 0.364 371 F C 0.732 176.714 175.800 0.303 0.000 1.117 371 F CA -0.611 57.514 58.000 0.208 0.000 1.071 371 F CB 1.174 40.299 39.000 0.210 0.000 1.188 371 F HN 0.279 nan 8.300 nan 0.000 0.464 372 M N 0.304 120.065 119.600 0.270 0.000 2.683 372 M HA 0.673 5.153 4.480 0.000 0.000 0.274 372 M C -0.770 175.423 176.300 -0.178 0.000 1.272 372 M CA -0.945 54.326 55.300 -0.048 0.000 0.833 372 M CB 2.198 34.780 32.600 -0.031 0.000 1.708 372 M HN 0.359 nan 8.290 nan 0.000 0.463 373 T N -1.840 112.434 114.554 -0.467 0.000 2.816 373 T HA 0.294 4.644 4.350 0.000 0.000 0.282 373 T C 0.769 175.338 174.700 -0.219 0.000 0.993 373 T CA -0.578 61.349 62.100 -0.289 0.000 0.994 373 T CB 1.665 70.308 68.868 -0.375 0.000 1.025 373 T HN 0.930 nan 8.240 nan 0.000 0.529 374 K N 0.718 120.888 120.400 -0.383 0.000 2.113 374 K HA -0.232 4.088 4.320 0.000 0.000 0.208 374 K C 1.856 178.254 176.600 -0.338 0.000 1.047 374 K CA 2.151 58.037 56.287 -0.668 0.000 0.928 374 K CB -0.389 31.503 32.500 -1.013 0.000 0.716 374 K HN 0.818 nan 8.250 nan 0.000 0.446 375 D N 0.858 121.122 120.400 -0.227 0.000 2.123 375 D HA -0.237 4.403 4.640 0.000 0.000 0.196 375 D C 2.009 178.243 176.300 -0.109 0.000 0.992 375 D CA 1.298 55.215 54.000 -0.138 0.000 0.833 375 D CB -0.596 40.145 40.800 -0.097 0.000 0.954 375 D HN 0.338 nan 8.370 nan 0.000 0.455 376 L N 0.375 121.529 121.223 -0.114 0.000 2.156 376 L HA 0.020 4.361 4.340 0.000 0.000 0.208 376 L C 2.864 179.702 176.870 -0.052 0.000 1.095 376 L CA 0.878 55.675 54.840 -0.072 0.000 0.770 376 L CB -0.482 41.532 42.059 -0.075 0.000 0.914 376 L HN 0.061 nan 8.230 nan 0.000 0.439 377 A N 0.382 123.165 122.820 -0.063 0.000 1.930 377 A HA -0.091 4.230 4.320 0.000 0.000 0.217 377 A C 2.500 180.066 177.584 -0.030 0.000 1.175 377 A CA 1.509 53.534 52.037 -0.020 0.000 0.627 377 A CB -0.498 18.524 19.000 0.036 0.000 0.815 377 A HN 0.370 nan 8.150 nan 0.000 0.443 378 A N -1.305 121.475 122.820 -0.065 0.000 2.067 378 A HA -0.069 4.251 4.320 0.000 0.000 0.219 378 A C 2.137 179.698 177.584 -0.038 0.000 1.158 378 A CA 1.428 53.432 52.037 -0.054 0.000 0.661 378 A CB -1.018 17.938 19.000 -0.075 0.000 0.801 378 A HN 0.590 nan 8.150 nan 0.000 0.452 379 C N -0.877 118.402 119.300 -0.035 0.000 2.466 379 C HA 0.037 4.497 4.460 0.000 0.000 0.278 379 C C 2.510 177.488 174.990 -0.018 0.000 1.288 379 C CA 0.713 59.716 59.018 -0.025 0.000 1.722 379 C CB -1.125 26.605 27.740 -0.016 0.000 2.017 379 C HN 0.639 nan 8.230 nan 0.000 0.488 380 I N 0.313 120.875 120.570 -0.014 0.000 2.162 380 I HA -0.076 4.094 4.170 0.000 0.000 0.238 380 I C 1.231 177.342 176.117 -0.010 0.000 1.076 380 I CA 1.279 62.574 61.300 -0.009 0.000 1.353 380 I CB -0.365 37.632 38.000 -0.004 0.000 1.063 380 I HN 0.277 nan 8.210 nan 0.000 0.408 381 K N 1.300 121.695 120.400 -0.007 0.000 2.148 381 K HA 0.380 4.701 4.320 0.000 0.000 0.239 381 K C 0.031 176.623 176.600 -0.012 0.000 1.018 381 K CA -0.395 55.889 56.287 -0.005 0.000 0.923 381 K CB 0.325 32.828 32.500 0.005 0.000 1.117 381 K HN 0.095 nan 8.250 nan 0.000 0.477 382 G N 0.462 109.255 108.800 -0.011 0.000 2.507 382 G HA2 0.122 4.082 3.960 0.000 0.000 0.271 382 G HA3 0.122 4.082 3.960 0.000 0.000 0.271 382 G C 0.898 175.788 174.900 -0.017 0.000 1.189 382 G CA -0.601 44.489 45.100 -0.017 0.000 0.859 382 G HN 0.464 nan 8.290 nan 0.000 0.542 383 L N 1.668 122.877 121.223 -0.023 0.000 2.042 383 L HA -0.023 4.318 4.340 0.000 0.000 0.210 383 L C -0.248 176.613 176.870 -0.015 0.000 1.076 383 L CA 2.071 56.894 54.840 -0.028 0.000 0.749 383 L CB -1.459 40.581 42.059 -0.032 0.000 0.893 383 L HN 0.300 nan 8.230 nan 0.000 0.432 384 P HA -0.069 nan 4.420 nan 0.000 0.225 384 P C 0.503 177.804 177.300 0.002 0.000 1.148 384 P CA 1.314 64.411 63.100 -0.005 0.000 0.779 384 P CB -0.009 31.687 31.700 -0.007 0.000 0.780 385 N N -2.001 116.700 118.700 0.003 0.000 2.205 385 N HA 0.056 4.796 4.740 0.000 0.000 0.201 385 N C -0.395 175.128 175.510 0.023 0.000 1.128 385 N CA -0.042 53.013 53.050 0.009 0.000 0.867 385 N CB 0.129 38.618 38.487 0.004 0.000 0.996 385 N HN -0.098 nan 8.380 nan 0.000 0.503 386 V N 1.908 121.839 119.914 0.030 0.000 2.585 386 V HA 0.022 4.142 4.120 0.000 0.000 0.296 386 V C 0.289 176.446 176.094 0.106 0.000 1.035 386 V CA 0.165 62.505 62.300 0.067 0.000 1.084 386 V CB 0.689 32.542 31.823 0.050 0.000 0.953 386 V HN 0.264 nan 8.190 nan 0.000 0.483 387 Q N 3.072 122.942 119.800 0.118 0.000 2.306 387 Q HA 0.406 4.746 4.340 0.000 0.000 0.265 387 Q C 0.749 176.789 176.000 0.067 0.000 1.022 387 Q CA -1.012 54.840 55.803 0.083 0.000 0.853 387 Q CB 1.979 30.733 28.738 0.025 0.000 1.327 387 Q HN 0.510 nan 8.270 nan 0.000 0.449 388 R N 1.118 121.600 120.500 -0.030 0.000 2.139 388 R HA -0.160 4.180 4.340 0.000 0.000 0.243 388 R C 1.757 177.784 176.300 -0.454 0.000 1.145 388 R CA 2.378 58.287 56.100 -0.319 0.000 0.976 388 R CB -0.436 29.756 30.300 -0.180 0.000 0.866 388 R HN 0.694 nan 8.270 nan 0.000 0.449 389 S N -0.935 114.640 115.700 -0.209 0.000 2.607 389 S HA 0.009 4.479 4.470 0.000 0.000 0.224 389 S C 0.773 175.294 174.600 -0.133 0.000 0.969 389 S CA 0.587 58.690 58.200 -0.163 0.000 0.927 389 S CB 0.059 63.207 63.200 -0.086 0.000 0.772 389 S HN 0.251 nan 8.310 nan 0.000 0.533 390 D N 0.697 121.040 120.400 -0.096 0.000 2.355 390 D HA 0.186 4.826 4.640 0.000 0.000 0.218 390 D C 0.299 176.670 176.300 0.118 0.000 1.004 390 D CA 0.514 54.533 54.000 0.031 0.000 0.880 390 D CB 0.117 40.995 40.800 0.130 0.000 0.911 390 D HN 0.776 nan 8.370 nan 0.000 0.528 391 Y N -2.117 118.178 120.300 -0.008 0.000 2.705 391 Y HA 0.549 5.100 4.550 0.001 0.000 0.332 391 Y C -1.524 174.409 175.900 0.056 0.000 1.221 391 Y CA -1.446 56.658 58.100 0.006 0.000 1.059 391 Y CB 0.788 39.234 38.460 -0.022 0.000 1.298 391 Y HN -0.368 nan 8.280 nan 0.000 0.459 392 L N 2.676 124.069 121.223 0.283 0.000 2.334 392 L HA 0.468 4.808 4.340 0.000 0.000 0.273 392 L C -0.176 176.893 176.870 0.330 0.000 1.013 392 L CA -1.085 53.903 54.840 0.246 0.000 0.816 392 L CB 1.976 44.240 42.059 0.342 0.000 1.278 392 L HN 0.924 nan 8.230 nan 0.000 0.431 393 N N -0.372 118.492 118.700 0.274 0.000 2.381 393 N HA 0.093 4.834 4.740 0.000 0.000 0.254 393 N C 0.405 176.077 175.510 0.271 0.000 1.264 393 N CA -0.538 52.689 53.050 0.294 0.000 0.942 393 N CB 0.942 39.599 38.487 0.284 0.000 1.190 393 N HN 0.495 nan 8.380 nan 0.000 0.495 394 T N 0.472 115.142 114.554 0.194 0.000 2.649 394 T HA -0.200 4.150 4.350 0.000 0.000 0.268 394 T C 1.234 175.917 174.700 -0.029 0.000 1.036 394 T CA 1.804 63.916 62.100 0.020 0.000 1.157 394 T CB -0.493 68.243 68.868 -0.221 0.000 0.861 394 T HN 0.485 nan 8.240 nan 0.000 0.445 395 F N 1.160 121.202 119.950 0.153 0.000 2.293 395 F HA 0.130 4.657 4.527 0.001 0.000 0.297 395 F C 2.444 178.316 175.800 0.120 0.000 1.089 395 F CA 0.430 58.503 58.000 0.122 0.000 1.377 395 F CB -0.483 38.578 39.000 0.102 0.000 1.051 395 F HN 0.217 nan 8.300 nan 0.000 0.511 396 E N -0.224 120.169 120.200 0.321 0.000 2.072 396 E HA -0.203 4.147 4.350 0.000 0.000 0.191 396 E C 1.967 178.702 176.600 0.226 0.000 0.985 396 E CA 1.167 57.707 56.400 0.234 0.000 0.801 396 E CB -0.392 29.441 29.700 0.221 0.000 0.750 396 E HN 0.348 nan 8.360 nan 0.000 0.452 397 F N 1.414 121.432 119.950 0.113 0.000 2.102 397 F HA -0.206 4.321 4.527 0.000 0.000 0.298 397 F C 2.183 178.012 175.800 0.047 0.000 1.105 397 F CA 1.272 59.326 58.000 0.089 0.000 1.239 397 F CB -0.087 38.967 39.000 0.089 0.000 0.991 397 F HN -0.052 nan 8.300 nan 0.000 0.474 398 M N 0.129 119.740 119.600 0.018 0.000 2.149 398 M HA -0.236 4.245 4.480 0.000 0.000 0.261 398 M C 1.898 178.128 176.300 -0.116 0.000 1.064 398 M CA 1.535 56.775 55.300 -0.099 0.000 1.102 398 M CB -1.387 31.199 32.600 -0.024 0.000 1.369 398 M HN 0.148 nan 8.290 nan 0.000 0.408 399 D N 0.044 120.425 120.400 -0.032 0.000 2.097 399 D HA -0.164 4.477 4.640 0.000 0.000 0.195 399 D C 1.975 178.216 176.300 -0.099 0.000 0.989 399 D CA 1.253 55.235 54.000 -0.030 0.000 0.827 399 D CB -0.100 40.718 40.800 0.029 0.000 0.966 399 D HN 0.168 nan 8.370 nan 0.000 0.456 400 K N 1.010 121.324 120.400 -0.144 0.000 2.009 400 K HA -0.081 4.239 4.320 0.000 0.000 0.210 400 K C 2.292 178.723 176.600 -0.281 0.000 1.049 400 K CA 0.870 57.020 56.287 -0.230 0.000 0.929 400 K CB -0.677 31.671 32.500 -0.253 0.000 0.714 400 K HN 0.102 nan 8.250 nan 0.000 0.440 401 L N -0.380 120.615 121.223 -0.380 0.000 2.013 401 L HA -0.169 4.171 4.340 0.000 0.000 0.212 401 L C 2.451 179.201 176.870 -0.200 0.000 1.073 401 L CA 1.682 56.319 54.840 -0.339 0.000 0.753 401 L CB -1.123 40.687 42.059 -0.415 0.000 0.890 401 L HN 0.506 nan 8.230 nan 0.000 0.432 402 G N -0.502 108.208 108.800 -0.150 0.000 2.476 402 G HA2 -0.346 3.614 3.960 0.000 0.000 0.218 402 G HA3 -0.346 3.614 3.960 0.000 0.000 0.218 402 G C 1.453 176.325 174.900 -0.045 0.000 1.164 402 G CA 1.037 46.098 45.100 -0.065 0.000 0.768 402 G HN 0.485 nan 8.290 nan 0.000 0.560 403 E N 0.503 120.658 120.200 -0.075 0.000 2.077 403 E HA -0.147 4.203 4.350 0.000 0.000 0.193 403 E C 2.272 178.822 176.600 -0.083 0.000 0.989 403 E CA 1.224 57.585 56.400 -0.067 0.000 0.800 403 E CB -0.295 29.350 29.700 -0.091 0.000 0.746 403 E HN 0.619 nan 8.360 nan 0.000 0.452 404 N N -0.047 118.576 118.700 -0.129 0.000 2.244 404 N HA -0.137 4.603 4.740 0.000 0.000 0.183 404 N C 1.870 177.308 175.510 -0.120 0.000 1.016 404 N CA 0.539 53.511 53.050 -0.129 0.000 0.866 404 N CB -0.026 38.365 38.487 -0.160 0.000 0.980 404 N HN 0.125 nan 8.380 nan 0.000 0.430 405 L N 2.052 123.197 121.223 -0.131 0.000 2.056 405 L HA -0.092 4.248 4.340 0.000 0.000 0.207 405 L C 1.928 178.696 176.870 -0.170 0.000 1.078 405 L CA 1.759 56.494 54.840 -0.175 0.000 0.749 405 L CB -0.490 41.462 42.059 -0.178 0.000 0.901 405 L HN -0.068 nan 8.230 nan 0.000 0.433 406 K N -0.551 119.812 120.400 -0.061 0.000 2.286 406 K HA -0.173 4.147 4.320 0.000 0.000 0.203 406 K C 1.810 178.397 176.600 -0.022 0.000 1.045 406 K CA 1.234 57.532 56.287 0.019 0.000 0.935 406 K CB -0.166 32.393 32.500 0.099 0.000 0.737 406 K HN 0.432 nan 8.250 nan 0.000 0.460 407 I N 0.399 120.938 120.570 -0.052 0.000 2.070 407 I HA -0.306 3.864 4.170 0.000 0.000 0.224 407 I C 2.091 178.186 176.117 -0.037 0.000 1.049 407 I CA 0.997 62.272 61.300 -0.043 0.000 1.334 407 I CB -0.412 37.553 38.000 -0.058 0.000 1.095 407 I HN 0.011 nan 8.210 nan 0.000 0.391 408 K N 0.975 121.342 120.400 -0.056 0.000 2.044 408 K HA -0.247 4.073 4.320 0.000 0.000 0.224 408 K C 1.864 178.480 176.600 0.026 0.000 1.056 408 K CA 1.919 58.191 56.287 -0.026 0.000 0.962 408 K CB -1.045 31.404 32.500 -0.085 0.000 0.730 408 K HN 0.253 nan 8.250 nan 0.000 0.453 409 L N -0.635 120.579 121.223 -0.015 0.000 2.011 409 L HA -0.345 3.996 4.340 0.000 0.000 0.225 409 L C 2.399 179.295 176.870 0.043 0.000 1.084 409 L CA 1.910 56.763 54.840 0.021 0.000 0.791 409 L CB -0.835 41.149 42.059 -0.124 0.000 0.898 409 L HN 0.351 nan 8.230 nan 0.000 0.440 410 A N -1.974 120.864 122.820 0.030 0.000 1.969 410 A HA -0.213 4.107 4.320 0.000 0.000 0.218 410 A C 2.095 179.693 177.584 0.023 0.000 1.169 410 A CA 2.137 54.194 52.037 0.032 0.000 0.635 410 A CB -0.035 18.985 19.000 0.032 0.000 0.810 410 A HN 0.700 nan 8.150 nan 0.000 0.445 411 Q N -4.313 115.504 119.800 0.028 0.000 7.459 411 Q HA 0.098 4.438 4.340 0.000 0.000 0.348 411 Q C -0.187 175.829 176.000 0.027 0.000 0.940 411 Q CA 1.503 57.325 55.803 0.031 0.000 0.553 411 Q CB -1.113 27.635 28.738 0.017 0.000 0.367 411 Q HN 1.692 nan 8.270 nan 0.000 0.858 412 A N 0.462 123.290 122.820 0.014 0.000 2.590 412 A HA 0.664 4.984 4.320 0.000 0.000 0.286 412 A C -1.184 176.397 177.584 -0.006 0.000 1.022 412 A CA 0.273 52.310 52.037 0.001 0.000 0.558 412 A CB -0.188 18.814 19.000 0.003 0.000 1.544 412 A HN 0.065 nan 8.150 nan 0.000 0.697 413 K N -1.393 118.999 120.400 -0.012 0.000 3.366 413 K HA 0.327 4.647 4.320 0.000 0.000 0.098 413 K C -0.886 175.697 176.600 -0.027 0.000 0.972 413 K CA 0.498 56.776 56.287 -0.015 0.000 0.920 413 K CB -0.235 32.257 32.500 -0.014 0.000 0.843 413 K HN 1.869 nan 8.250 nan 0.000 0.345 414 L N 0.000 121.209 121.223 -0.023 0.000 2.949 414 L HA 0.000 4.340 4.340 0.000 0.000 0.249 414 L CA 0.000 54.825 54.840 -0.026 0.000 0.813 414 L CB 0.000 42.032 42.059 -0.045 0.000 0.961 414 L HN 0.000 nan 8.230 nan 0.000 0.502