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 1oyn_1_A DATA FIRST_RESID 79 DATA SEQUENCE IPRFGVKTEQ EDVLAKELED VNKWGLHVFR IAELSGNRPL TVIMHTIFQE DATA SEQUENCE RDLLKTFKIP VDTLITYLMT LEDHYHADVA YHNNIHAADV VQSTHVLLST DATA SEQUENCE PALEAVFTDL EILAAIFASA IHDVDHPGVS NQFLINTNSE LALMYNDSSV DATA SEQUENCE LENHHLAVGF KLLQEENCDI FQNLTKKQRQ SLRKMVIDIV LATDMSKHMN DATA SEQUENCE LLADLKTMVE TKKVTSSGVL LLDNYSDRIQ VLQNMVHCAD LSNPTKPLQL DATA SEQUENCE YRQWTDRIME EFFRQGDRER ERGMEISPMC DKHNASVEKS QVGFIDYIVH DATA SEQUENCE PLWETWADLV HPDAQDILDT LEDNREWYQS TIPQ 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 79 I HA 0.000 nan 4.170 nan 0.000 0.288 79 I C 0.000 176.088 176.117 -0.049 0.000 1.063 79 I CA 0.000 61.272 61.300 -0.047 0.000 1.566 79 I CB 0.000 37.976 38.000 -0.039 0.000 1.214 80 P HA 0.330 nan 4.420 nan 0.000 0.286 80 P C -1.074 176.178 177.300 -0.081 0.000 1.293 80 P CA 0.018 63.094 63.100 -0.041 0.000 0.770 80 P CB 0.365 32.055 31.700 -0.018 0.000 1.206 81 R N -1.185 119.271 120.500 -0.075 0.000 2.810 81 R HA 0.483 4.819 4.340 -0.007 0.000 0.280 81 R C -1.288 174.978 176.300 -0.057 0.000 1.517 81 R CA -0.686 55.296 56.100 -0.197 0.000 1.063 81 R CB -0.450 29.735 30.300 -0.191 0.000 1.275 81 R HN 0.167 nan 8.270 nan 0.000 0.464 82 F N 1.888 121.839 119.950 0.001 0.000 2.900 82 F HA -0.165 4.358 4.527 -0.006 0.000 0.297 82 F C 1.396 177.198 175.800 0.004 0.000 0.822 82 F CA 1.256 59.258 58.000 0.002 0.000 1.393 82 F CB -1.734 37.267 39.000 0.002 0.000 1.485 82 F HN 1.065 nan 8.300 nan 0.000 0.495 83 G N -1.539 107.351 108.800 0.149 0.000 2.302 83 G HA2 -0.239 3.717 3.960 -0.007 0.000 0.263 83 G HA3 -0.239 3.717 3.960 -0.007 0.000 0.263 83 G C 0.087 175.035 174.900 0.081 0.000 0.995 83 G CA 0.247 45.404 45.100 0.096 0.000 0.622 83 G HN 1.136 nan 8.290 nan 0.000 0.538 84 V N 0.911 120.888 119.914 0.105 0.000 2.427 84 V HA 0.500 4.616 4.120 -0.007 0.000 0.286 84 V C 0.784 176.913 176.094 0.059 0.000 1.034 84 V CA -1.235 61.113 62.300 0.080 0.000 0.893 84 V CB 1.535 33.416 31.823 0.096 0.000 0.982 84 V HN 0.360 nan 8.190 nan 0.000 0.452 85 K N 2.150 122.573 120.400 0.040 0.000 2.440 85 K HA 0.222 4.538 4.320 -0.007 0.000 0.270 85 K C 0.461 177.073 176.600 0.020 0.000 0.980 85 K CA 0.032 56.333 56.287 0.024 0.000 0.953 85 K CB 0.225 32.738 32.500 0.022 0.000 0.925 85 K HN 0.769 nan 8.250 nan 0.000 0.497 86 T N 1.783 116.341 114.554 0.005 0.000 2.824 86 T HA 0.031 4.377 4.350 -0.007 0.000 0.277 86 T C 1.251 175.954 174.700 0.004 0.000 0.975 86 T CA -0.711 61.389 62.100 0.000 0.000 0.966 86 T CB 0.835 69.694 68.868 -0.015 0.000 1.054 86 T HN 0.534 nan 8.240 nan 0.000 0.533 87 E N 0.596 120.798 120.200 0.003 0.000 2.026 87 E HA -0.253 4.093 4.350 -0.007 0.000 0.206 87 E C 2.295 178.896 176.600 0.002 0.000 1.028 87 E CA 1.486 57.888 56.400 0.004 0.000 0.845 87 E CB -0.123 29.578 29.700 0.001 0.000 0.772 87 E HN 0.563 nan 8.360 nan 0.000 0.462 88 Q N 0.566 120.365 119.800 -0.003 0.000 2.096 88 Q HA -0.231 4.105 4.340 -0.007 0.000 0.204 88 Q C 2.191 178.191 176.000 -0.001 0.000 0.982 88 Q CA 1.628 57.429 55.803 -0.003 0.000 0.850 88 Q CB -0.152 28.581 28.738 -0.009 0.000 0.901 88 Q HN 0.363 nan 8.270 nan 0.000 0.422 89 E N 0.692 120.891 120.200 -0.002 0.000 2.070 89 E HA -0.243 4.103 4.350 -0.007 0.000 0.197 89 E C 1.686 178.291 176.600 0.008 0.000 1.004 89 E CA 1.402 57.802 56.400 0.001 0.000 0.805 89 E CB -0.144 29.556 29.700 -0.000 0.000 0.744 89 E HN 0.325 nan 8.360 nan 0.000 0.451 90 D N 0.385 120.791 120.400 0.010 0.000 2.104 90 D HA -0.156 4.480 4.640 -0.007 0.000 0.194 90 D C 1.935 178.244 176.300 0.014 0.000 0.994 90 D CA 1.139 55.147 54.000 0.014 0.000 0.830 90 D CB 0.070 40.879 40.800 0.015 0.000 0.959 90 D HN -0.026 nan 8.370 nan 0.000 0.452 91 V N 0.425 120.346 119.914 0.012 0.000 2.343 91 V HA -0.201 3.915 4.120 -0.007 0.000 0.247 91 V C 2.518 178.622 176.094 0.017 0.000 1.051 91 V CA 1.553 63.862 62.300 0.015 0.000 1.036 91 V CB -0.655 31.175 31.823 0.012 0.000 0.654 91 V HN 0.298 nan 8.190 nan 0.000 0.451 92 L N 1.087 122.317 121.223 0.013 0.000 2.046 92 L HA -0.087 4.249 4.340 -0.007 0.000 0.208 92 L C 2.445 179.323 176.870 0.014 0.000 1.077 92 L CA 2.373 57.220 54.840 0.012 0.000 0.747 92 L CB -0.942 41.120 42.059 0.005 0.000 0.896 92 L HN 0.207 nan 8.230 nan 0.000 0.432 93 A N -0.562 122.267 122.820 0.016 0.000 1.933 93 A HA -0.232 4.084 4.320 -0.007 0.000 0.218 93 A C 2.307 179.900 177.584 0.016 0.000 1.175 93 A CA 2.012 54.060 52.037 0.019 0.000 0.628 93 A CB -0.516 18.497 19.000 0.021 0.000 0.814 93 A HN 0.560 nan 8.150 nan 0.000 0.444 94 K N -0.621 119.789 120.400 0.017 0.000 2.155 94 K HA -0.053 4.263 4.320 -0.007 0.000 0.203 94 K C 1.759 178.366 176.600 0.012 0.000 1.052 94 K CA 1.030 57.326 56.287 0.016 0.000 0.948 94 K CB -0.023 32.489 32.500 0.020 0.000 0.728 94 K HN 0.375 nan 8.250 nan 0.000 0.448 95 E N 1.047 121.257 120.200 0.016 0.000 2.107 95 E HA -0.074 4.272 4.350 -0.007 0.000 0.191 95 E C 1.921 178.511 176.600 -0.016 0.000 0.982 95 E CA 0.730 57.135 56.400 0.010 0.000 0.809 95 E CB -0.008 29.714 29.700 0.037 0.000 0.756 95 E HN 0.296 nan 8.360 nan 0.000 0.459 96 L N 0.919 122.139 121.223 -0.005 0.000 2.456 96 L HA -0.115 4.221 4.340 -0.007 0.000 0.224 96 L C 1.901 178.768 176.870 -0.004 0.000 1.148 96 L CA 0.618 55.453 54.840 -0.007 0.000 0.825 96 L CB -0.217 41.844 42.059 0.003 0.000 0.937 96 L HN 0.063 nan 8.230 nan 0.000 0.450 97 E N -0.144 120.054 120.200 -0.003 0.000 2.409 97 E HA -0.155 4.191 4.350 -0.007 0.000 0.198 97 E C 0.528 177.128 176.600 -0.001 0.000 1.024 97 E CA 0.555 56.956 56.400 0.003 0.000 0.861 97 E CB 0.139 29.842 29.700 0.005 0.000 0.788 97 E HN 0.448 nan 8.360 nan 0.000 0.521 98 D N -0.016 120.371 120.400 -0.023 0.000 2.388 98 D HA -0.023 4.613 4.640 -0.007 0.000 0.221 98 D C 1.431 177.729 176.300 -0.003 0.000 1.133 98 D CA 0.034 54.016 54.000 -0.030 0.000 0.831 98 D CB 0.687 41.427 40.800 -0.101 0.000 0.962 98 D HN -0.007 nan 8.370 nan 0.000 0.502 99 V N 1.217 121.142 119.914 0.018 0.000 2.469 99 V HA -0.215 3.901 4.120 -0.007 0.000 0.251 99 V C 1.225 177.411 176.094 0.153 0.000 1.064 99 V CA 1.601 63.930 62.300 0.048 0.000 1.066 99 V CB -0.185 31.649 31.823 0.018 0.000 0.667 99 V HN 0.180 nan 8.190 nan 0.000 0.461 100 N N 0.221 119.011 118.700 0.150 0.000 2.383 100 N HA 0.082 4.818 4.740 -0.007 0.000 0.192 100 N C 0.160 175.738 175.510 0.113 0.000 1.141 100 N CA 0.319 53.468 53.050 0.164 0.000 0.851 100 N CB 0.163 38.724 38.487 0.123 0.000 0.976 100 N HN 0.588 nan 8.380 nan 0.000 0.465 101 K N -0.190 120.270 120.400 0.100 0.000 2.207 101 K HA 0.184 4.500 4.320 -0.007 0.000 0.255 101 K C -0.547 176.145 176.600 0.153 0.000 0.941 101 K CA -0.708 55.646 56.287 0.112 0.000 0.825 101 K CB 1.923 34.456 32.500 0.056 0.000 1.119 101 K HN 0.050 nan 8.250 nan 0.000 0.430 102 W N 2.298 123.586 121.300 -0.020 0.000 2.446 102 W HA 0.126 4.782 4.660 -0.007 0.000 0.316 102 W C 0.313 176.816 176.519 -0.027 0.000 1.376 102 W CA 1.236 58.565 57.345 -0.027 0.000 1.300 102 W CB 0.568 30.002 29.460 -0.042 0.000 1.351 102 W HN 0.978 nan 8.180 nan 0.000 0.530 103 G N 4.553 113.244 108.800 -0.182 0.000 2.141 103 G HA2 -0.264 3.692 3.960 -0.007 0.000 0.164 103 G HA3 -0.264 3.692 3.960 -0.007 0.000 0.164 103 G C -0.581 174.274 174.900 -0.075 0.000 1.009 103 G CA -0.295 44.750 45.100 -0.091 0.000 0.677 103 G HN 0.593 nan 8.290 nan 0.000 0.508 104 L N 1.146 122.297 121.223 -0.120 0.000 2.506 104 L HA 0.402 4.738 4.340 -0.007 0.000 0.281 104 L C 0.925 177.760 176.870 -0.059 0.000 1.228 104 L CA 0.138 54.892 54.840 -0.144 0.000 0.850 104 L CB 0.008 42.001 42.059 -0.109 0.000 1.110 104 L HN 0.344 nan 8.230 nan 0.000 0.496 105 H N 4.179 123.232 119.070 -0.029 0.000 3.195 105 H HA 0.055 4.607 4.556 -0.007 0.000 0.241 105 H C 1.220 176.513 175.328 -0.059 0.000 1.823 105 H CA -0.095 55.943 56.048 -0.016 0.000 1.466 105 H CB 0.385 30.146 29.762 -0.000 0.000 1.819 105 H HN 0.627 nan 8.280 nan 0.000 0.575 106 V N 1.836 121.725 119.914 -0.041 0.000 2.469 106 V HA -0.288 3.828 4.120 -0.007 0.000 0.251 106 V C 1.427 177.370 176.094 -0.252 0.000 1.064 106 V CA 1.772 63.960 62.300 -0.187 0.000 1.066 106 V CB -0.493 31.165 31.823 -0.275 0.000 0.667 106 V HN 0.554 nan 8.190 nan 0.000 0.461 107 F N 0.406 120.312 119.950 -0.074 0.000 2.186 107 F HA -0.010 4.513 4.527 -0.007 0.000 0.299 107 F C 2.581 178.329 175.800 -0.086 0.000 1.090 107 F CA 1.540 59.460 58.000 -0.134 0.000 1.307 107 F CB -0.574 38.288 39.000 -0.229 0.000 1.019 107 F HN 0.054 nan 8.300 nan 0.000 0.489 108 R N 0.201 120.768 120.500 0.112 0.000 2.081 108 R HA -0.118 4.218 4.340 -0.007 0.000 0.235 108 R C 2.268 178.589 176.300 0.035 0.000 1.131 108 R CA 1.509 57.644 56.100 0.059 0.000 0.960 108 R CB -0.710 29.632 30.300 0.070 0.000 0.856 108 R HN 0.312 nan 8.270 nan 0.000 0.436 109 I N 0.688 121.272 120.570 0.023 0.000 2.226 109 I HA -0.278 3.888 4.170 -0.007 0.000 0.245 109 I C 2.615 178.719 176.117 -0.021 0.000 1.100 109 I CA 1.243 62.539 61.300 -0.006 0.000 1.374 109 I CB -0.418 37.565 38.000 -0.028 0.000 1.057 109 I HN 0.185 nan 8.210 nan 0.000 0.413 110 A N 0.294 123.095 122.820 -0.032 0.000 1.908 110 A HA -0.247 4.069 4.320 -0.007 0.000 0.218 110 A C 2.221 179.798 177.584 -0.011 0.000 1.181 110 A CA 1.822 53.841 52.037 -0.030 0.000 0.627 110 A CB -0.548 18.439 19.000 -0.023 0.000 0.818 110 A HN 0.449 nan 8.150 nan 0.000 0.445 111 E N -0.343 119.860 120.200 0.004 0.000 2.028 111 E HA -0.094 4.252 4.350 -0.007 0.000 0.191 111 E C 1.939 178.534 176.600 -0.008 0.000 0.988 111 E CA 1.094 57.493 56.400 -0.001 0.000 0.799 111 E CB -0.252 29.448 29.700 0.000 0.000 0.755 111 E HN 0.616 nan 8.360 nan 0.000 0.447 112 L N 0.939 122.159 121.223 -0.004 0.000 2.191 112 L HA -0.115 4.221 4.340 -0.007 0.000 0.212 112 L C 2.319 179.182 176.870 -0.012 0.000 1.103 112 L CA 1.013 55.850 54.840 -0.006 0.000 0.769 112 L CB -0.302 41.758 42.059 0.002 0.000 0.908 112 L HN 0.152 nan 8.230 nan 0.000 0.438 113 S N -0.782 114.908 115.700 -0.017 0.000 2.605 113 S HA 0.201 4.668 4.470 -0.007 0.000 0.217 113 S C 1.358 175.942 174.600 -0.027 0.000 0.958 113 S CA 0.199 58.385 58.200 -0.024 0.000 0.919 113 S CB 0.266 63.448 63.200 -0.030 0.000 0.780 113 S HN 0.491 nan 8.310 nan 0.000 0.507 114 G N 2.016 110.802 108.800 -0.023 0.000 2.246 114 G HA2 -0.344 3.612 3.960 -0.007 0.000 0.273 114 G HA3 -0.344 3.612 3.960 -0.007 0.000 0.273 114 G C 0.222 175.107 174.900 -0.025 0.000 1.055 114 G CA 0.125 45.211 45.100 -0.024 0.000 0.851 114 G HN 1.156 nan 8.290 nan 0.000 0.500 115 N N -1.344 117.341 118.700 -0.024 0.000 2.783 115 N HA -0.183 4.553 4.740 -0.007 0.000 0.247 115 N C 0.583 176.071 175.510 -0.036 0.000 1.089 115 N CA 1.627 54.662 53.050 -0.025 0.000 0.690 115 N CB -0.733 37.745 38.487 -0.016 0.000 0.991 115 N HN 0.774 nan 8.380 nan 0.000 0.552 116 R N -0.304 120.169 120.500 -0.045 0.000 2.772 116 R HA 0.199 4.535 4.340 -0.007 0.000 0.358 116 R C -1.820 174.440 176.300 -0.068 0.000 1.143 116 R CA -0.779 55.287 56.100 -0.057 0.000 1.153 116 R CB 0.924 31.192 30.300 -0.053 0.000 1.329 116 R HN 0.306 nan 8.270 nan 0.000 0.615 117 P HA -0.174 nan 4.420 nan 0.000 0.217 117 P C 1.365 178.600 177.300 -0.109 0.000 1.150 117 P CA 0.765 63.808 63.100 -0.094 0.000 0.832 117 P CB 0.401 32.032 31.700 -0.116 0.000 0.787 118 L N 0.058 121.198 121.223 -0.139 0.000 2.027 118 L HA -0.071 4.265 4.340 -0.007 0.000 0.206 118 L C 2.332 179.139 176.870 -0.106 0.000 1.074 118 L CA 2.266 57.014 54.840 -0.154 0.000 0.745 118 L CB -1.703 40.223 42.059 -0.222 0.000 0.898 118 L HN -0.084 nan 8.230 nan 0.000 0.433 119 T N -0.648 113.851 114.554 -0.092 0.000 2.708 119 T HA -0.159 4.187 4.350 -0.007 0.000 0.266 119 T C 1.940 176.618 174.700 -0.036 0.000 1.037 119 T CA 1.976 64.032 62.100 -0.074 0.000 1.146 119 T CB -0.538 68.282 68.868 -0.080 0.000 0.865 119 T HN 0.400 nan 8.240 nan 0.000 0.435 120 V N 0.099 119.993 119.914 -0.033 0.000 2.358 120 V HA -0.042 4.074 4.120 -0.007 0.000 0.246 120 V C 2.256 178.364 176.094 0.024 0.000 1.047 120 V CA 1.344 63.648 62.300 0.008 0.000 1.035 120 V CB -1.022 30.795 31.823 -0.010 0.000 0.658 120 V HN 0.441 nan 8.190 nan 0.000 0.452 121 I N -0.720 119.837 120.570 -0.022 0.000 2.252 121 I HA -0.147 4.019 4.170 -0.007 0.000 0.245 121 I C 2.882 178.986 176.117 -0.022 0.000 1.102 121 I CA 1.692 62.971 61.300 -0.036 0.000 1.385 121 I CB -0.310 37.648 38.000 -0.069 0.000 1.064 121 I HN 0.238 nan 8.210 nan 0.000 0.414 122 M N -0.187 119.401 119.600 -0.020 0.000 2.080 122 M HA -0.277 4.199 4.480 -0.007 0.000 0.260 122 M C 2.483 178.794 176.300 0.018 0.000 1.068 122 M CA 1.974 57.269 55.300 -0.008 0.000 1.109 122 M CB -1.432 31.109 32.600 -0.099 0.000 1.342 122 M HN 0.310 nan 8.290 nan 0.000 0.405 123 H N -0.023 118.999 119.070 -0.080 0.000 2.353 123 H HA -0.082 4.470 4.556 -0.007 0.000 0.300 123 H C 1.771 177.124 175.328 0.041 0.000 1.090 123 H CA 2.430 58.456 56.048 -0.037 0.000 1.327 123 H CB -0.057 29.677 29.762 -0.047 0.000 1.383 123 H HN 0.269 nan 8.280 nan 0.000 0.508 124 T N 0.383 114.921 114.554 -0.026 0.000 2.746 124 T HA -0.109 4.237 4.350 -0.007 0.000 0.267 124 T C 2.182 176.829 174.700 -0.089 0.000 1.039 124 T CA 1.613 63.667 62.100 -0.077 0.000 1.142 124 T CB -0.239 68.611 68.868 -0.030 0.000 0.866 124 T HN 0.287 nan 8.240 nan 0.000 0.444 125 I N -0.054 120.473 120.570 -0.071 0.000 2.252 125 I HA -0.100 4.066 4.170 -0.007 0.000 0.245 125 I C 1.987 178.133 176.117 0.049 0.000 1.102 125 I CA 1.108 62.328 61.300 -0.132 0.000 1.385 125 I CB -0.285 37.590 38.000 -0.208 0.000 1.064 125 I HN 0.133 nan 8.210 nan 0.000 0.414 126 F N 1.210 121.102 119.950 -0.097 0.000 2.126 126 F HA -0.244 4.279 4.527 -0.007 0.000 0.299 126 F C 2.705 178.471 175.800 -0.057 0.000 1.096 126 F CA 1.451 59.431 58.000 -0.033 0.000 1.255 126 F CB -0.660 38.340 39.000 -0.001 0.000 0.997 126 F HN 0.128 nan 8.300 nan 0.000 0.479 127 Q N -0.437 119.378 119.800 0.025 0.000 2.079 127 Q HA -0.233 4.103 4.340 -0.007 0.000 0.200 127 Q C 2.132 178.122 176.000 -0.017 0.000 0.974 127 Q CA 1.613 57.389 55.803 -0.044 0.000 0.840 127 Q CB -0.473 28.169 28.738 -0.160 0.000 0.898 127 Q HN 0.418 nan 8.270 nan 0.000 0.430 128 E N 1.294 121.483 120.200 -0.019 0.000 2.118 128 E HA -0.158 4.188 4.350 -0.007 0.000 0.195 128 E C 1.382 178.004 176.600 0.035 0.000 0.992 128 E CA 1.140 57.548 56.400 0.013 0.000 0.804 128 E CB 0.118 29.829 29.700 0.019 0.000 0.741 128 E HN 0.144 nan 8.360 nan 0.000 0.458 129 R N 0.018 120.532 120.500 0.024 0.000 2.334 129 R HA 0.061 4.397 4.340 -0.007 0.000 0.220 129 R C -0.050 176.247 176.300 -0.004 0.000 0.917 129 R CA 0.590 56.705 56.100 0.025 0.000 1.073 129 R CB 0.145 30.457 30.300 0.020 0.000 1.056 129 R HN 0.126 nan 8.270 nan 0.000 0.506 130 D N 0.305 120.704 120.400 -0.003 0.000 2.751 130 D HA -0.187 4.449 4.640 -0.007 0.000 0.233 130 D C 0.391 176.686 176.300 -0.009 0.000 1.149 130 D CA 0.451 54.449 54.000 -0.003 0.000 0.682 130 D CB -0.901 39.892 40.800 -0.012 0.000 1.068 130 D HN 0.279 nan 8.370 nan 0.000 0.429 131 L N -0.744 120.470 121.223 -0.016 0.000 2.291 131 L HA -0.060 4.276 4.340 -0.007 0.000 0.214 131 L C 2.305 179.279 176.870 0.174 0.000 1.120 131 L CA 0.432 55.285 54.840 0.021 0.000 0.799 131 L CB -0.184 41.666 42.059 -0.348 0.000 0.925 131 L HN 0.229 nan 8.230 nan 0.000 0.446 132 L N -0.471 120.858 121.223 0.177 0.000 2.056 132 L HA -0.168 4.168 4.340 -0.007 0.000 0.207 132 L C 2.517 179.462 176.870 0.125 0.000 1.078 132 L CA 1.560 56.523 54.840 0.206 0.000 0.749 132 L CB -0.452 41.716 42.059 0.182 0.000 0.901 132 L HN 0.090 nan 8.230 nan 0.000 0.433 133 K N -0.902 119.532 120.400 0.057 0.000 2.076 133 K HA -0.056 4.260 4.320 -0.007 0.000 0.204 133 K C 2.117 178.686 176.600 -0.052 0.000 1.051 133 K CA 1.562 57.856 56.287 0.011 0.000 0.949 133 K CB -0.280 32.217 32.500 -0.006 0.000 0.726 133 K HN 0.225 nan 8.250 nan 0.000 0.443 134 T N 0.751 115.225 114.554 -0.133 0.000 2.720 134 T HA -0.131 4.215 4.350 -0.007 0.000 0.268 134 T C 1.022 175.398 174.700 -0.540 0.000 1.037 134 T CA 1.374 63.245 62.100 -0.381 0.000 1.144 134 T CB -0.146 68.388 68.868 -0.557 0.000 0.864 134 T HN 0.086 nan 8.240 nan 0.000 0.444 135 F N 0.683 120.653 119.950 0.033 0.000 2.647 135 F HA 0.369 4.893 4.527 -0.005 0.000 0.300 135 F C 0.445 176.286 175.800 0.068 0.000 1.106 135 F CA -0.715 57.318 58.000 0.055 0.000 1.313 135 F CB 0.131 39.181 39.000 0.085 0.000 1.007 135 F HN -0.209 nan 8.300 nan 0.000 0.536 136 K N 0.952 121.440 120.400 0.147 0.000 3.156 136 K HA -0.214 4.102 4.320 -0.007 0.000 0.266 136 K C -0.353 176.328 176.600 0.135 0.000 0.966 136 K CA 0.549 56.904 56.287 0.114 0.000 0.719 136 K CB -2.246 30.305 32.500 0.086 0.000 1.333 136 K HN 0.429 nan 8.250 nan 0.000 0.468 137 I N 2.585 123.255 120.570 0.166 0.000 2.337 137 I HA 0.112 4.278 4.170 -0.007 0.000 0.291 137 I C -1.482 174.697 176.117 0.103 0.000 1.046 137 I CA -2.067 59.317 61.300 0.139 0.000 1.324 137 I CB 0.748 38.863 38.000 0.191 0.000 1.409 137 I HN -0.092 nan 8.210 nan 0.000 0.494 138 P HA -0.021 nan 4.420 nan 0.000 0.271 138 P C 0.829 178.168 177.300 0.065 0.000 1.216 138 P CA -0.020 63.116 63.100 0.060 0.000 0.776 138 P CB 1.580 33.304 31.700 0.041 0.000 0.881 139 V N 3.121 123.081 119.914 0.076 0.000 2.332 139 V HA -0.244 3.872 4.120 -0.007 0.000 0.248 139 V C 1.966 178.089 176.094 0.049 0.000 1.055 139 V CA 2.690 65.044 62.300 0.092 0.000 1.038 139 V CB -0.946 30.943 31.823 0.110 0.000 0.651 139 V HN 0.658 nan 8.190 nan 0.000 0.450 140 D N -1.614 118.803 120.400 0.029 0.000 2.178 140 D HA -0.188 4.448 4.640 -0.007 0.000 0.201 140 D C 1.942 178.247 176.300 0.010 0.000 0.980 140 D CA 1.862 55.867 54.000 0.008 0.000 0.842 140 D CB -0.769 40.037 40.800 0.009 0.000 0.948 140 D HN 0.485 nan 8.370 nan 0.000 0.472 141 T N 1.120 115.684 114.554 0.017 0.000 2.777 141 T HA -0.095 4.251 4.350 -0.007 0.000 0.266 141 T C 1.940 176.649 174.700 0.016 0.000 1.040 141 T CA 0.836 62.944 62.100 0.013 0.000 1.141 141 T CB -0.318 68.550 68.868 -0.001 0.000 0.868 141 T HN 0.075 nan 8.240 nan 0.000 0.444 142 L N 1.061 122.288 121.223 0.008 0.000 2.046 142 L HA -0.011 4.325 4.340 -0.007 0.000 0.208 142 L C 2.014 178.884 176.870 0.001 0.000 1.077 142 L CA 1.538 56.371 54.840 -0.011 0.000 0.747 142 L CB -0.608 41.446 42.059 -0.009 0.000 0.896 142 L HN 0.128 nan 8.230 nan 0.000 0.432 143 I N -0.539 120.021 120.570 -0.017 0.000 2.252 143 I HA -0.225 3.941 4.170 -0.007 0.000 0.245 143 I C 2.370 178.466 176.117 -0.035 0.000 1.102 143 I CA 1.598 62.862 61.300 -0.060 0.000 1.385 143 I CB -1.843 36.093 38.000 -0.105 0.000 1.064 143 I HN 0.290 nan 8.210 nan 0.000 0.414 144 T N 0.388 114.939 114.554 -0.006 0.000 2.746 144 T HA -0.248 4.098 4.350 -0.007 0.000 0.267 144 T C 1.882 176.593 174.700 0.018 0.000 1.039 144 T CA 1.622 63.725 62.100 0.004 0.000 1.142 144 T CB -0.577 68.303 68.868 0.020 0.000 0.866 144 T HN 0.330 nan 8.240 nan 0.000 0.444 145 Y N 1.731 121.995 120.300 -0.059 0.000 2.163 145 Y HA -0.012 4.533 4.550 -0.008 0.000 0.288 145 Y C 2.015 177.886 175.900 -0.048 0.000 1.136 145 Y CA 0.973 59.039 58.100 -0.056 0.000 1.147 145 Y CB -0.539 37.867 38.460 -0.091 0.000 0.987 145 Y HN 0.102 nan 8.280 nan 0.000 0.509 146 L N -0.444 120.733 121.223 -0.076 0.000 2.042 146 L HA -0.307 4.029 4.340 -0.007 0.000 0.210 146 L C 2.545 179.310 176.870 -0.175 0.000 1.076 146 L CA 1.862 56.610 54.840 -0.154 0.000 0.749 146 L CB -0.562 41.448 42.059 -0.081 0.000 0.893 146 L HN 0.352 nan 8.230 nan 0.000 0.432 147 M N -1.167 118.360 119.600 -0.122 0.000 2.132 147 M HA -0.162 4.314 4.480 -0.007 0.000 0.263 147 M C 2.300 178.553 176.300 -0.078 0.000 1.065 147 M CA 1.830 57.079 55.300 -0.086 0.000 1.122 147 M CB -0.657 31.906 32.600 -0.061 0.000 1.365 147 M HN 0.236 nan 8.290 nan 0.000 0.411 148 T N 1.367 115.853 114.554 -0.113 0.000 2.708 148 T HA -0.144 4.202 4.350 -0.007 0.000 0.266 148 T C 1.718 176.381 174.700 -0.061 0.000 1.037 148 T CA 1.252 63.314 62.100 -0.063 0.000 1.146 148 T CB -0.356 68.447 68.868 -0.109 0.000 0.865 148 T HN 0.232 nan 8.240 nan 0.000 0.435 149 L N 1.383 122.397 121.223 -0.348 0.000 1.994 149 L HA -0.037 4.299 4.340 -0.007 0.000 0.208 149 L C 2.459 179.354 176.870 0.043 0.000 1.071 149 L CA 2.011 56.675 54.840 -0.294 0.000 0.745 149 L CB -0.694 41.051 42.059 -0.524 0.000 0.892 149 L HN 0.265 nan 8.230 nan 0.000 0.431 150 E N -0.876 119.330 120.200 0.010 0.000 2.110 150 E HA -0.259 4.087 4.350 -0.007 0.000 0.193 150 E C 1.625 178.308 176.600 0.138 0.000 0.988 150 E CA 1.414 57.866 56.400 0.086 0.000 0.804 150 E CB -0.062 29.618 29.700 -0.034 0.000 0.745 150 E HN 0.541 nan 8.360 nan 0.000 0.458 151 D N -0.548 119.899 120.400 0.078 0.000 2.263 151 D HA -0.126 4.510 4.640 -0.007 0.000 0.208 151 D C 0.918 177.194 176.300 -0.039 0.000 0.971 151 D CA 0.960 54.970 54.000 0.017 0.000 0.867 151 D CB -0.133 40.655 40.800 -0.021 0.000 0.929 151 D HN 0.366 nan 8.370 nan 0.000 0.492 152 H N -1.801 117.296 119.070 0.045 0.000 2.526 152 H HA 0.150 4.703 4.556 -0.006 0.000 0.274 152 H C -0.367 174.998 175.328 0.062 0.000 0.999 152 H CA -0.042 56.025 56.048 0.032 0.000 1.157 152 H CB -0.109 29.622 29.762 -0.052 0.000 1.407 152 H HN 0.099 nan 8.280 nan 0.000 0.568 153 Y N 0.530 120.920 120.300 0.149 0.000 2.310 153 Y HA 0.154 4.701 4.550 -0.005 0.000 0.326 153 Y C 0.518 176.573 175.900 0.258 0.000 1.151 153 Y CA -0.522 57.672 58.100 0.156 0.000 1.195 153 Y CB 0.627 39.118 38.460 0.052 0.000 1.210 153 Y HN 0.242 nan 8.280 nan 0.000 0.483 154 H N 2.345 121.522 119.070 0.179 0.000 2.800 154 H HA 0.243 4.795 4.556 -0.008 0.000 0.291 154 H C 0.486 175.881 175.328 0.112 0.000 1.076 154 H CA -0.101 56.017 56.048 0.117 0.000 1.452 154 H CB 1.284 31.114 29.762 0.113 0.000 1.461 154 H HN 0.965 nan 8.280 nan 0.000 0.488 155 A N 3.513 126.437 122.820 0.173 0.000 2.019 155 A HA -0.184 4.132 4.320 -0.007 0.000 0.219 155 A C 1.754 179.399 177.584 0.101 0.000 1.164 155 A CA 1.441 53.542 52.037 0.108 0.000 0.644 155 A CB -0.134 18.898 19.000 0.054 0.000 0.805 155 A HN 0.847 nan 8.150 nan 0.000 0.449 156 D N -0.552 119.917 120.400 0.114 0.000 2.336 156 D HA 0.079 4.715 4.640 -0.007 0.000 0.229 156 D C -0.081 176.294 176.300 0.125 0.000 1.061 156 D CA 0.121 54.179 54.000 0.097 0.000 0.875 156 D CB -0.178 40.666 40.800 0.074 0.000 0.904 156 D HN 0.147 nan 8.370 nan 0.000 0.525 157 V N 1.315 121.325 119.914 0.159 0.000 2.370 157 V HA 0.392 4.508 4.120 -0.007 0.000 0.283 157 V C 1.398 177.564 176.094 0.120 0.000 1.023 157 V CA -0.410 61.982 62.300 0.152 0.000 0.857 157 V CB 1.254 33.188 31.823 0.185 0.000 0.985 157 V HN 0.165 nan 8.190 nan 0.000 0.443 158 A N 4.049 126.929 122.820 0.100 0.000 1.933 158 A HA -0.169 4.147 4.320 -0.007 0.000 0.218 158 A C 1.742 179.397 177.584 0.118 0.000 1.175 158 A CA 1.980 54.069 52.037 0.086 0.000 0.628 158 A CB -0.297 18.741 19.000 0.062 0.000 0.814 158 A HN 0.917 nan 8.150 nan 0.000 0.444 159 Y N -1.152 119.119 120.300 -0.048 0.000 2.439 159 Y HA 0.208 4.754 4.550 -0.007 0.000 0.281 159 Y C 0.833 176.605 175.900 -0.214 0.000 1.145 159 Y CA 0.440 58.459 58.100 -0.134 0.000 1.252 159 Y CB 0.142 38.362 38.460 -0.400 0.000 1.271 159 Y HN 0.348 nan 8.280 nan 0.000 0.516 160 H N 2.268 121.363 119.070 0.042 0.000 3.563 160 H HA 0.140 4.692 4.556 -0.005 0.000 0.219 160 H C -0.766 174.602 175.328 0.068 0.000 1.771 160 H CA 0.023 56.014 56.048 -0.095 0.000 1.458 160 H CB -0.999 28.458 29.762 -0.509 0.000 1.796 160 H HN 0.398 nan 8.280 nan 0.000 0.652 161 N N -0.669 118.129 118.700 0.162 0.000 3.201 161 N HA 0.031 4.767 4.740 -0.007 0.000 0.344 161 N C 0.975 176.446 175.510 -0.066 0.000 1.465 161 N CA -0.957 52.218 53.050 0.207 0.000 0.731 161 N CB 0.272 38.838 38.487 0.132 0.000 1.677 161 N HN 0.139 nan 8.380 nan 0.000 0.631 162 N N 0.164 118.752 118.700 -0.187 0.000 2.289 162 N HA -0.123 4.613 4.740 -0.007 0.000 0.184 162 N C 1.158 176.469 175.510 -0.331 0.000 1.016 162 N CA 1.208 53.955 53.050 -0.506 0.000 0.872 162 N CB -0.486 37.847 38.487 -0.256 0.000 0.973 162 N HN 0.680 nan 8.380 nan 0.000 0.433 163 I N 0.353 120.836 120.570 -0.145 0.000 2.286 163 I HA -0.215 3.951 4.170 -0.007 0.000 0.245 163 I C 2.638 178.716 176.117 -0.064 0.000 1.104 163 I CA 1.298 62.540 61.300 -0.098 0.000 1.397 163 I CB -0.570 37.407 38.000 -0.039 0.000 1.072 163 I HN 0.162 nan 8.210 nan 0.000 0.417 164 H N 1.752 120.712 119.070 -0.183 0.000 2.290 164 H HA -0.150 4.402 4.556 -0.007 0.000 0.298 164 H C 2.189 177.329 175.328 -0.313 0.000 1.087 164 H CA 1.854 57.647 56.048 -0.425 0.000 1.291 164 H CB -0.198 29.226 29.762 -0.564 0.000 1.369 164 H HN 0.257 nan 8.280 nan 0.000 0.492 165 A N 1.176 123.714 122.820 -0.469 0.000 1.873 165 A HA -0.187 4.129 4.320 -0.007 0.000 0.218 165 A C 2.715 180.083 177.584 -0.361 0.000 1.193 165 A CA 2.500 54.251 52.037 -0.476 0.000 0.629 165 A CB -1.616 16.878 19.000 -0.844 0.000 0.826 165 A HN 0.684 nan 8.150 nan 0.000 0.447 166 A N -0.359 122.263 122.820 -0.331 0.000 1.908 166 A HA -0.226 4.090 4.320 -0.007 0.000 0.218 166 A C 1.858 179.306 177.584 -0.227 0.000 1.181 166 A CA 2.330 54.225 52.037 -0.235 0.000 0.627 166 A CB -0.763 18.117 19.000 -0.201 0.000 0.818 166 A HN 0.584 nan 8.150 nan 0.000 0.445 167 D N -0.550 119.687 120.400 -0.271 0.000 2.097 167 D HA -0.118 4.519 4.640 -0.007 0.000 0.195 167 D C 1.753 177.853 176.300 -0.333 0.000 0.989 167 D CA 1.592 55.418 54.000 -0.290 0.000 0.827 167 D CB -0.125 40.474 40.800 -0.335 0.000 0.966 167 D HN 0.140 nan 8.370 nan 0.000 0.456 168 V N -0.224 119.446 119.914 -0.407 0.000 2.515 168 V HA -0.161 3.955 4.120 -0.007 0.000 0.250 168 V C 2.530 178.482 176.094 -0.237 0.000 1.058 168 V CA 0.970 63.047 62.300 -0.371 0.000 1.064 168 V CB -0.140 31.372 31.823 -0.519 0.000 0.675 168 V HN 0.149 nan 8.190 nan 0.000 0.461 169 V N -0.326 119.475 119.914 -0.189 0.000 2.270 169 V HA -0.257 3.859 4.120 -0.007 0.000 0.245 169 V C 2.514 178.589 176.094 -0.031 0.000 1.043 169 V CA 2.199 64.446 62.300 -0.088 0.000 1.014 169 V CB -0.567 31.212 31.823 -0.073 0.000 0.645 169 V HN 0.531 nan 8.190 nan 0.000 0.447 170 Q N -0.174 119.587 119.800 -0.066 0.000 2.119 170 Q HA -0.163 4.173 4.340 -0.007 0.000 0.201 170 Q C 2.350 178.365 176.000 0.025 0.000 0.972 170 Q CA 2.066 57.867 55.803 -0.003 0.000 0.847 170 Q CB -0.108 28.590 28.738 -0.067 0.000 0.903 170 Q HN 0.640 nan 8.270 nan 0.000 0.433 171 S N -0.116 115.521 115.700 -0.105 0.000 2.368 171 S HA -0.083 4.383 4.470 -0.007 0.000 0.224 171 S C 1.968 176.628 174.600 0.100 0.000 1.029 171 S CA 1.520 59.652 58.200 -0.113 0.000 0.988 171 S CB -0.330 62.678 63.200 -0.320 0.000 0.838 171 S HN 0.451 nan 8.310 nan 0.000 0.462 172 T N 0.766 115.332 114.554 0.019 0.000 2.746 172 T HA -0.165 4.181 4.350 -0.007 0.000 0.267 172 T C 1.725 176.480 174.700 0.091 0.000 1.039 172 T CA 1.826 63.938 62.100 0.020 0.000 1.142 172 T CB -0.466 68.380 68.868 -0.035 0.000 0.866 172 T HN 0.585 nan 8.240 nan 0.000 0.444 173 H N 0.869 119.958 119.070 0.032 0.000 2.352 173 H HA -0.040 4.512 4.556 -0.007 0.000 0.299 173 H C 1.967 177.355 175.328 0.099 0.000 1.097 173 H CA 1.544 57.624 56.048 0.055 0.000 1.311 173 H CB -0.577 29.211 29.762 0.044 0.000 1.377 173 H HN 0.156 nan 8.280 nan 0.000 0.504 174 V N 0.595 120.523 119.914 0.025 0.000 2.358 174 V HA -0.204 3.912 4.120 -0.007 0.000 0.246 174 V C 2.706 178.854 176.094 0.091 0.000 1.047 174 V CA 1.660 63.986 62.300 0.044 0.000 1.035 174 V CB -0.571 31.451 31.823 0.332 0.000 0.658 174 V HN 0.417 nan 8.190 nan 0.000 0.452 175 L N -0.716 120.611 121.223 0.173 0.000 2.191 175 L HA -0.158 4.178 4.340 -0.007 0.000 0.212 175 L C 2.305 179.273 176.870 0.162 0.000 1.103 175 L CA 1.298 56.238 54.840 0.166 0.000 0.769 175 L CB -0.441 41.669 42.059 0.085 0.000 0.908 175 L HN 0.323 nan 8.230 nan 0.000 0.438 176 L N -1.163 120.110 121.223 0.083 0.000 2.291 176 L HA -0.107 4.229 4.340 -0.007 0.000 0.214 176 L C 2.091 179.014 176.870 0.089 0.000 1.120 176 L CA 0.660 55.558 54.840 0.097 0.000 0.799 176 L CB -0.168 41.919 42.059 0.046 0.000 0.925 176 L HN 0.133 nan 8.230 nan 0.000 0.446 177 S N -1.541 114.165 115.700 0.011 0.000 2.605 177 S HA -0.016 4.450 4.470 -0.007 0.000 0.217 177 S C 0.896 175.515 174.600 0.032 0.000 0.958 177 S CA -0.026 58.174 58.200 -0.001 0.000 0.919 177 S CB -0.212 62.937 63.200 -0.084 0.000 0.780 177 S HN 0.384 nan 8.310 nan 0.000 0.507 178 T N 3.182 117.780 114.554 0.073 0.000 2.934 178 T HA 0.080 4.426 4.350 -0.007 0.000 0.306 178 T C -1.798 172.924 174.700 0.037 0.000 1.042 178 T CA -1.279 60.859 62.100 0.063 0.000 1.145 178 T CB 0.664 69.600 68.868 0.114 0.000 0.982 178 T HN -0.017 nan 8.240 nan 0.000 0.544 179 P HA -0.028 nan 4.420 nan 0.000 0.217 179 P C 1.116 178.408 177.300 -0.013 0.000 1.148 179 P CA 1.118 64.217 63.100 -0.002 0.000 0.828 179 P CB -0.032 31.662 31.700 -0.010 0.000 0.783 180 A N -1.471 121.335 122.820 -0.023 0.000 2.216 180 A HA -0.037 4.279 4.320 -0.007 0.000 0.214 180 A C 1.706 179.256 177.584 -0.056 0.000 1.160 180 A CA 1.049 53.054 52.037 -0.053 0.000 0.725 180 A CB -1.112 17.835 19.000 -0.088 0.000 0.784 180 A HN 0.200 nan 8.150 nan 0.000 0.472 181 L N -0.915 120.302 121.223 -0.009 0.000 3.016 181 L HA 0.184 4.520 4.340 -0.007 0.000 0.267 181 L C 0.015 176.893 176.870 0.012 0.000 1.182 181 L CA -0.315 54.528 54.840 0.005 0.000 0.997 181 L CB 0.224 42.373 42.059 0.150 0.000 1.354 181 L HN 0.278 nan 8.230 nan 0.000 0.569 182 E N 1.186 121.389 120.200 0.006 0.000 2.502 182 E HA 0.048 4.394 4.350 -0.007 0.000 0.261 182 E C 1.179 177.771 176.600 -0.014 0.000 0.974 182 E CA 0.666 57.072 56.400 0.010 0.000 0.936 182 E CB 0.544 30.245 29.700 0.001 0.000 0.926 182 E HN 0.313 nan 8.360 nan 0.000 0.459 183 A N 2.335 125.158 122.820 0.006 0.000 2.910 183 A HA -0.258 4.058 4.320 -0.007 0.000 0.267 183 A C 1.277 178.828 177.584 -0.055 0.000 1.310 183 A CA 1.214 53.246 52.037 -0.009 0.000 0.934 183 A CB -2.001 16.988 19.000 -0.018 0.000 1.057 183 A HN 0.422 nan 8.150 nan 0.000 0.742 184 V N -1.915 117.932 119.914 -0.112 0.000 2.379 184 V HA 0.098 4.214 4.120 -0.007 0.000 0.243 184 V C 1.262 177.137 176.094 -0.365 0.000 1.035 184 V CA 1.780 63.893 62.300 -0.311 0.000 1.035 184 V CB -0.398 31.098 31.823 -0.545 0.000 0.673 184 V HN 0.511 nan 8.190 nan 0.000 0.457 185 F N 0.780 120.746 119.950 0.026 0.000 2.399 185 F HA 0.473 4.996 4.527 -0.006 0.000 0.328 185 F C 1.026 176.852 175.800 0.044 0.000 1.084 185 F CA -0.835 57.188 58.000 0.039 0.000 1.053 185 F CB 0.775 39.804 39.000 0.049 0.000 1.209 185 F HN -0.004 nan 8.300 nan 0.000 0.502 186 T N -2.401 112.316 114.554 0.271 0.000 2.816 186 T HA 0.140 4.486 4.350 -0.007 0.000 0.282 186 T C 0.732 175.547 174.700 0.191 0.000 0.993 186 T CA -0.737 61.469 62.100 0.177 0.000 0.994 186 T CB 0.792 69.752 68.868 0.154 0.000 1.025 186 T HN 0.512 nan 8.240 nan 0.000 0.529 187 D N -0.187 120.315 120.400 0.170 0.000 2.219 187 D HA -0.058 4.578 4.640 -0.007 0.000 0.205 187 D C 1.866 178.381 176.300 0.358 0.000 0.970 187 D CA 0.605 54.740 54.000 0.226 0.000 0.851 187 D CB -0.107 40.774 40.800 0.135 0.000 0.943 187 D HN 0.351 nan 8.370 nan 0.000 0.488 188 L N 1.341 122.775 121.223 0.352 0.000 2.056 188 L HA -0.109 4.227 4.340 -0.007 0.000 0.207 188 L C 1.979 178.878 176.870 0.049 0.000 1.078 188 L CA 1.632 56.586 54.840 0.191 0.000 0.749 188 L CB -0.257 41.898 42.059 0.160 0.000 0.901 188 L HN -0.100 nan 8.230 nan 0.000 0.433 189 E N -0.578 119.684 120.200 0.104 0.000 2.106 189 E HA -0.195 4.151 4.350 -0.007 0.000 0.192 189 E C 2.284 178.863 176.600 -0.035 0.000 0.984 189 E CA 1.385 57.817 56.400 0.053 0.000 0.806 189 E CB -0.144 29.651 29.700 0.158 0.000 0.750 189 E HN 0.521 nan 8.360 nan 0.000 0.458 190 I N 0.775 121.357 120.570 0.019 0.000 2.226 190 I HA -0.248 3.918 4.170 -0.007 0.000 0.245 190 I C 2.403 178.512 176.117 -0.013 0.000 1.100 190 I CA 0.512 61.809 61.300 -0.005 0.000 1.374 190 I CB -0.093 37.947 38.000 0.066 0.000 1.057 190 I HN 0.155 nan 8.210 nan 0.000 0.413 191 L N 1.197 122.404 121.223 -0.028 0.000 2.017 191 L HA -0.165 4.171 4.340 -0.007 0.000 0.208 191 L C 2.558 179.431 176.870 0.005 0.000 1.073 191 L CA 2.212 56.994 54.840 -0.097 0.000 0.745 191 L CB -0.816 41.038 42.059 -0.343 0.000 0.894 191 L HN 0.183 nan 8.230 nan 0.000 0.432 192 A N -0.456 122.349 122.820 -0.026 0.000 1.902 192 A HA -0.116 4.200 4.320 -0.007 0.000 0.217 192 A C 2.461 180.097 177.584 0.087 0.000 1.181 192 A CA 1.948 54.013 52.037 0.048 0.000 0.623 192 A CB -1.239 17.771 19.000 0.016 0.000 0.818 192 A HN 0.599 nan 8.150 nan 0.000 0.443 193 A N -0.126 122.697 122.820 0.005 0.000 1.902 193 A HA -0.090 4.226 4.320 -0.007 0.000 0.217 193 A C 2.146 179.749 177.584 0.032 0.000 1.181 193 A CA 1.592 53.614 52.037 -0.026 0.000 0.623 193 A CB -0.584 18.346 19.000 -0.117 0.000 0.818 193 A HN 0.508 nan 8.150 nan 0.000 0.443 194 I N -2.195 118.426 120.570 0.086 0.000 2.202 194 I HA -0.184 3.982 4.170 -0.007 0.000 0.242 194 I C 2.357 178.609 176.117 0.225 0.000 1.091 194 I CA 1.437 62.827 61.300 0.150 0.000 1.368 194 I CB -0.365 37.748 38.000 0.188 0.000 1.058 194 I HN 0.412 nan 8.210 nan 0.000 0.410 195 F N 1.961 122.002 119.950 0.151 0.000 2.102 195 F HA -0.235 4.287 4.527 -0.009 0.000 0.298 195 F C 2.501 178.355 175.800 0.090 0.000 1.105 195 F CA 1.422 59.526 58.000 0.174 0.000 1.239 195 F CB -0.441 38.689 39.000 0.217 0.000 0.991 195 F HN 0.005 nan 8.300 nan 0.000 0.474 196 A N -0.573 122.307 122.820 0.100 0.000 1.908 196 A HA -0.200 4.117 4.320 -0.007 0.000 0.218 196 A C 2.371 179.927 177.584 -0.047 0.000 1.181 196 A CA 2.168 54.197 52.037 -0.013 0.000 0.627 196 A CB -1.296 17.740 19.000 0.060 0.000 0.818 196 A HN 0.444 nan 8.150 nan 0.000 0.445 197 S N -0.138 115.537 115.700 -0.041 0.000 2.368 197 S HA -0.053 4.413 4.470 -0.007 0.000 0.225 197 S C 2.302 176.911 174.600 0.014 0.000 1.030 197 S CA 1.203 59.357 58.200 -0.077 0.000 0.999 197 S CB -0.498 62.639 63.200 -0.104 0.000 0.844 197 S HN 0.822 nan 8.310 nan 0.000 0.459 198 A N 1.727 124.515 122.820 -0.054 0.000 1.933 198 A HA -0.043 4.273 4.320 -0.007 0.000 0.218 198 A C 2.083 179.640 177.584 -0.046 0.000 1.175 198 A CA 1.550 53.541 52.037 -0.076 0.000 0.628 198 A CB -0.696 18.254 19.000 -0.084 0.000 0.814 198 A HN 0.697 nan 8.150 nan 0.000 0.444 199 I N -3.524 116.933 120.570 -0.189 0.000 3.860 199 I HA 0.063 4.229 4.170 -0.007 0.000 0.319 199 I C 1.954 178.001 176.117 -0.118 0.000 1.279 199 I CA 0.730 61.917 61.300 -0.189 0.000 1.220 199 I CB -0.541 37.177 38.000 -0.471 0.000 1.027 199 I HN 0.477 nan 8.210 nan 0.000 0.428 200 H N 1.093 120.088 119.070 -0.124 0.000 2.492 200 H HA -0.178 4.374 4.556 -0.007 0.000 0.296 200 H C 0.142 175.288 175.328 -0.303 0.000 1.095 200 H CA 1.811 57.791 56.048 -0.113 0.000 1.281 200 H CB -0.245 29.480 29.762 -0.062 0.000 1.374 200 H HN 0.434 nan 8.280 nan 0.000 0.545 201 D N 0.951 120.810 120.400 -0.901 0.000 2.582 201 D HA 0.119 4.755 4.640 -0.007 0.000 0.246 201 D C -0.110 175.652 176.300 -0.897 0.000 1.334 201 D CA -0.277 52.998 54.000 -1.210 0.000 0.805 201 D CB 0.867 41.363 40.800 -0.506 0.000 1.087 201 D HN 0.124 nan 8.370 nan 0.000 0.499 202 V N 1.462 120.876 119.914 -0.833 0.000 2.788 202 V HA -0.038 4.078 4.120 -0.007 0.000 0.307 202 V C 0.689 176.542 176.094 -0.401 0.000 1.069 202 V CA 0.842 62.471 62.300 -1.119 0.000 1.173 202 V CB 0.773 32.169 31.823 -0.711 0.000 0.925 202 V HN 0.384 nan 8.190 nan 0.000 0.492 203 D N 2.916 123.074 120.400 -0.404 0.000 2.870 203 D HA -0.222 4.414 4.640 -0.007 0.000 0.228 203 D C 0.084 176.285 176.300 -0.165 0.000 1.147 203 D CA 1.254 55.201 54.000 -0.088 0.000 0.757 203 D CB -1.446 39.415 40.800 0.102 0.000 1.091 203 D HN 0.887 nan 8.370 nan 0.000 0.429 204 H N 0.032 118.926 119.070 -0.293 0.000 2.848 204 H HA 0.170 4.723 4.556 -0.005 0.000 0.317 204 H C -1.549 173.536 175.328 -0.406 0.000 1.046 204 H CA -0.585 55.385 56.048 -0.130 0.000 1.470 204 H CB 1.313 31.046 29.762 -0.049 0.000 1.483 204 H HN 0.131 nan 8.280 nan 0.000 0.548 205 P HA 0.083 nan 4.420 nan 0.000 0.249 205 P C 0.634 178.046 177.300 0.186 0.000 1.229 205 P CA 1.105 64.229 63.100 0.040 0.000 0.788 205 P CB 0.512 32.232 31.700 0.034 0.000 1.072 206 G N -0.210 108.859 108.800 0.448 0.000 2.141 206 G HA2 -0.170 3.786 3.960 -0.007 0.000 0.242 206 G HA3 -0.170 3.786 3.960 -0.007 0.000 0.242 206 G C 0.038 175.031 174.900 0.154 0.000 0.982 206 G CA 0.109 45.371 45.100 0.271 0.000 0.662 206 G HN 0.561 nan 8.290 nan 0.000 0.527 207 V N -1.963 118.019 119.914 0.114 0.000 3.040 207 V HA 0.951 5.067 4.120 -0.007 0.000 0.312 207 V C 0.599 176.711 176.094 0.029 0.000 1.115 207 V CA -0.083 62.156 62.300 -0.102 0.000 0.998 207 V CB 1.478 32.987 31.823 -0.524 0.000 1.042 207 V HN 1.410 nan 8.190 nan 0.000 0.433 208 S N 1.684 117.392 115.700 0.014 0.000 2.617 208 S HA 0.253 4.719 4.470 -0.007 0.000 0.259 208 S C 0.801 175.432 174.600 0.051 0.000 1.301 208 S CA 0.039 58.263 58.200 0.040 0.000 0.984 208 S CB 0.319 63.519 63.200 -0.001 0.000 0.954 208 S HN 0.820 nan 8.310 nan 0.000 0.572 209 N N 0.581 119.295 118.700 0.024 0.000 2.120 209 N HA -0.130 4.606 4.740 -0.007 0.000 0.188 209 N C 1.745 177.282 175.510 0.044 0.000 1.024 209 N CA 1.412 54.471 53.050 0.015 0.000 0.852 209 N CB -0.789 37.700 38.487 0.005 0.000 1.003 209 N HN 0.718 nan 8.380 nan 0.000 0.424 210 Q N 0.163 119.993 119.800 0.050 0.000 2.124 210 Q HA -0.043 4.293 4.340 -0.007 0.000 0.202 210 Q C 1.772 177.809 176.000 0.062 0.000 0.977 210 Q CA 1.092 56.920 55.803 0.042 0.000 0.850 210 Q CB -0.515 28.241 28.738 0.030 0.000 0.901 210 Q HN 0.394 nan 8.270 nan 0.000 0.429 211 F N -0.406 119.522 119.950 -0.037 0.000 2.186 211 F HA -0.074 4.448 4.527 -0.008 0.000 0.299 211 F C 1.461 177.245 175.800 -0.027 0.000 1.090 211 F CA 1.090 59.072 58.000 -0.029 0.000 1.307 211 F CB -0.039 38.945 39.000 -0.027 0.000 1.019 211 F HN 0.076 nan 8.300 nan 0.000 0.489 212 L N -0.216 121.127 121.223 0.201 0.000 2.141 212 L HA -0.192 4.144 4.340 -0.007 0.000 0.209 212 L C 2.345 179.203 176.870 -0.021 0.000 1.094 212 L CA 1.058 55.952 54.840 0.090 0.000 0.763 212 L CB -0.573 41.525 42.059 0.064 0.000 0.908 212 L HN 0.196 nan 8.230 nan 0.000 0.437 213 I N -0.186 120.370 120.570 -0.023 0.000 2.233 213 I HA -0.207 3.959 4.170 -0.007 0.000 0.243 213 I C 1.900 177.969 176.117 -0.079 0.000 1.093 213 I CA 0.922 62.200 61.300 -0.038 0.000 1.380 213 I CB -0.322 37.668 38.000 -0.018 0.000 1.067 213 I HN 0.293 nan 8.210 nan 0.000 0.413 214 N N 0.411 119.039 118.700 -0.120 0.000 2.459 214 N HA -0.099 4.637 4.740 -0.007 0.000 0.181 214 N C 1.641 177.025 175.510 -0.210 0.000 1.046 214 N CA 1.627 54.584 53.050 -0.154 0.000 0.904 214 N CB -0.386 38.002 38.487 -0.166 0.000 0.964 214 N HN 0.454 nan 8.380 nan 0.000 0.444 215 T N -2.939 111.451 114.554 -0.273 0.000 3.086 215 T HA 0.135 4.481 4.350 -0.007 0.000 0.250 215 T C 0.404 175.023 174.700 -0.136 0.000 1.074 215 T CA -0.355 61.589 62.100 -0.259 0.000 0.988 215 T CB 0.074 68.715 68.868 -0.379 0.000 0.988 215 T HN 0.003 nan 8.240 nan 0.000 0.530 216 N N 2.282 120.919 118.700 -0.104 0.000 2.740 216 N HA -0.148 4.588 4.740 -0.007 0.000 0.248 216 N C -0.056 175.424 175.510 -0.050 0.000 1.062 216 N CA 0.949 53.960 53.050 -0.065 0.000 0.704 216 N CB -1.547 36.907 38.487 -0.057 0.000 0.968 216 N HN 0.890 nan 8.380 nan 0.000 0.547 217 S N -0.373 115.300 115.700 -0.045 0.000 2.573 217 S HA 0.060 4.526 4.470 -0.007 0.000 0.277 217 S C 1.529 176.110 174.600 -0.032 0.000 1.346 217 S CA 0.252 58.436 58.200 -0.026 0.000 1.034 217 S CB 1.253 64.449 63.200 -0.006 0.000 0.879 217 S HN 0.435 nan 8.310 nan 0.000 0.528 218 E N 1.791 121.970 120.200 -0.034 0.000 2.204 218 E HA -0.123 4.223 4.350 -0.007 0.000 0.194 218 E C 1.727 178.290 176.600 -0.061 0.000 0.989 218 E CA 0.701 57.073 56.400 -0.047 0.000 0.824 218 E CB -0.465 29.209 29.700 -0.044 0.000 0.756 218 E HN 0.677 nan 8.360 nan 0.000 0.477 219 L N 0.859 122.044 121.223 -0.062 0.000 2.012 219 L HA -0.197 4.139 4.340 -0.007 0.000 0.210 219 L C 2.768 179.654 176.870 0.028 0.000 1.073 219 L CA 1.311 56.120 54.840 -0.052 0.000 0.748 219 L CB -0.531 41.454 42.059 -0.124 0.000 0.891 219 L HN 0.342 nan 8.230 nan 0.000 0.431 220 A N -0.251 122.573 122.820 0.006 0.000 1.902 220 A HA -0.239 4.077 4.320 -0.007 0.000 0.217 220 A C 2.154 179.745 177.584 0.011 0.000 1.181 220 A CA 1.755 53.806 52.037 0.024 0.000 0.623 220 A CB -0.649 18.350 19.000 -0.002 0.000 0.818 220 A HN 0.365 nan 8.150 nan 0.000 0.443 221 L N -1.121 120.088 121.223 -0.025 0.000 2.027 221 L HA -0.121 4.215 4.340 -0.007 0.000 0.206 221 L C 2.401 179.225 176.870 -0.077 0.000 1.074 221 L CA 2.758 57.573 54.840 -0.042 0.000 0.745 221 L CB -0.565 41.465 42.059 -0.049 0.000 0.898 221 L HN 0.413 nan 8.230 nan 0.000 0.433 222 M N -0.854 118.661 119.600 -0.142 0.000 2.144 222 M HA -0.244 4.232 4.480 -0.007 0.000 0.260 222 M C 1.150 177.196 176.300 -0.423 0.000 1.067 222 M CA 1.856 56.969 55.300 -0.312 0.000 1.095 222 M CB -0.579 31.757 32.600 -0.440 0.000 1.365 222 M HN 0.350 nan 8.290 nan 0.000 0.406 223 Y N 0.703 120.992 120.300 -0.018 0.000 2.625 223 Y HA 0.336 4.888 4.550 0.003 0.000 0.285 223 Y C 0.343 176.238 175.900 -0.009 0.000 1.168 223 Y CA -0.714 57.381 58.100 -0.009 0.000 1.250 223 Y CB -0.785 37.668 38.460 -0.011 0.000 1.130 223 Y HN 0.317 nan 8.280 nan 0.000 0.526 224 N N 1.436 120.177 118.700 0.069 0.000 2.714 224 N HA -0.252 4.484 4.740 -0.007 0.000 0.252 224 N C -0.615 174.928 175.510 0.055 0.000 1.014 224 N CA 1.387 54.465 53.050 0.046 0.000 0.735 224 N CB -0.957 37.554 38.487 0.039 0.000 0.924 224 N HN 0.506 nan 8.380 nan 0.000 0.540 225 D N -2.232 118.203 120.400 0.059 0.000 2.997 225 D HA -0.172 4.464 4.640 -0.007 0.000 0.226 225 D C -0.643 175.682 176.300 0.043 0.000 1.189 225 D CA 1.460 55.486 54.000 0.042 0.000 0.834 225 D CB -1.347 39.465 40.800 0.020 0.000 1.105 225 D HN 0.471 nan 8.370 nan 0.000 0.415 226 S N -0.446 115.291 115.700 0.062 0.000 2.456 226 S HA 0.401 4.867 4.470 -0.007 0.000 0.316 226 S C 0.468 175.081 174.600 0.021 0.000 1.089 226 S CA -0.530 57.696 58.200 0.043 0.000 1.101 226 S CB 2.085 65.315 63.200 0.051 0.000 0.995 226 S HN 0.149 nan 8.310 nan 0.000 0.468 227 S N 1.525 117.225 115.700 0.000 0.000 3.491 227 S HA -0.145 4.321 4.470 -0.007 0.000 0.371 227 S C 1.460 175.994 174.600 -0.109 0.000 0.980 227 S CA 0.387 58.567 58.200 -0.033 0.000 1.204 227 S CB -1.555 61.629 63.200 -0.027 0.000 0.915 227 S HN 0.633 nan 8.310 nan 0.000 0.482 228 V N 0.628 120.494 119.914 -0.080 0.000 2.220 228 V HA -0.299 3.817 4.120 -0.007 0.000 0.250 228 V C 2.248 178.184 176.094 -0.262 0.000 1.056 228 V CA 2.643 64.877 62.300 -0.111 0.000 1.016 228 V CB -0.546 31.260 31.823 -0.029 0.000 0.639 228 V HN 0.692 nan 8.190 nan 0.000 0.446 229 L N -0.613 120.455 121.223 -0.258 0.000 2.046 229 L HA -0.181 4.155 4.340 -0.007 0.000 0.208 229 L C 2.638 179.134 176.870 -0.622 0.000 1.077 229 L CA 1.505 56.056 54.840 -0.482 0.000 0.747 229 L CB -0.638 41.170 42.059 -0.418 0.000 0.896 229 L HN 0.330 nan 8.230 nan 0.000 0.432 230 E N -0.002 120.065 120.200 -0.222 0.000 2.077 230 E HA -0.179 4.167 4.350 -0.007 0.000 0.193 230 E C 1.991 178.501 176.600 -0.150 0.000 0.989 230 E CA 0.906 57.292 56.400 -0.024 0.000 0.800 230 E CB -0.267 29.463 29.700 0.050 0.000 0.746 230 E HN 0.342 nan 8.360 nan 0.000 0.452 231 N N -0.092 118.405 118.700 -0.338 0.000 2.120 231 N HA -0.177 4.559 4.740 -0.007 0.000 0.188 231 N C 1.815 177.027 175.510 -0.497 0.000 1.024 231 N CA 1.268 54.008 53.050 -0.516 0.000 0.852 231 N CB -0.298 37.524 38.487 -1.107 0.000 1.003 231 N HN 0.260 nan 8.380 nan 0.000 0.424 232 H N 0.918 119.586 119.070 -0.670 0.000 2.353 232 H HA -0.057 4.493 4.556 -0.010 0.000 0.300 232 H C 1.845 177.060 175.328 -0.189 0.000 1.090 232 H CA 1.768 57.621 56.048 -0.326 0.000 1.327 232 H CB -0.193 29.393 29.762 -0.293 0.000 1.383 232 H HN 0.304 nan 8.280 nan 0.000 0.508 233 H N -0.020 118.937 119.070 -0.189 0.000 2.319 233 H HA -0.136 4.417 4.556 -0.005 0.000 0.297 233 H C 2.671 177.886 175.328 -0.188 0.000 1.097 233 H CA 1.530 57.435 56.048 -0.237 0.000 1.285 233 H CB -0.629 29.037 29.762 -0.159 0.000 1.368 233 H HN 0.347 nan 8.280 nan 0.000 0.495 234 L N 0.133 121.378 121.223 0.037 0.000 1.994 234 L HA -0.175 4.161 4.340 -0.007 0.000 0.208 234 L C 2.918 179.916 176.870 0.212 0.000 1.071 234 L CA 1.149 56.059 54.840 0.117 0.000 0.745 234 L CB -0.570 41.622 42.059 0.221 0.000 0.892 234 L HN 0.234 nan 8.230 nan 0.000 0.431 235 A N -0.587 122.332 122.820 0.165 0.000 1.917 235 A HA -0.191 4.125 4.320 -0.007 0.000 0.219 235 A C 2.289 179.944 177.584 0.118 0.000 1.182 235 A CA 2.144 54.307 52.037 0.210 0.000 0.633 235 A CB -0.922 18.223 19.000 0.242 0.000 0.819 235 A HN 0.244 nan 8.150 nan 0.000 0.448 236 V N -0.260 119.609 119.914 -0.075 0.000 2.307 236 V HA -0.140 3.976 4.120 -0.007 0.000 0.245 236 V C 2.850 178.901 176.094 -0.072 0.000 1.045 236 V CA 1.870 64.087 62.300 -0.139 0.000 1.024 236 V CB -1.516 30.112 31.823 -0.325 0.000 0.651 236 V HN 0.614 nan 8.190 nan 0.000 0.449 237 G N -0.526 108.216 108.800 -0.098 0.000 2.469 237 G HA2 -0.263 3.693 3.960 -0.007 0.000 0.219 237 G HA3 -0.263 3.693 3.960 -0.007 0.000 0.219 237 G C 1.448 176.393 174.900 0.074 0.000 1.150 237 G CA 1.039 46.074 45.100 -0.108 0.000 0.763 237 G HN 0.461 nan 8.290 nan 0.000 0.561 238 F N 0.813 120.906 119.950 0.238 0.000 2.234 238 F HA 0.163 4.687 4.527 -0.004 0.000 0.296 238 F C 2.474 178.378 175.800 0.174 0.000 1.089 238 F CA 1.220 59.374 58.000 0.257 0.000 1.343 238 F CB -0.212 38.904 39.000 0.192 0.000 1.040 238 F HN 0.038 nan 8.300 nan 0.000 0.498 239 K N 1.094 121.666 120.400 0.287 0.000 2.103 239 K HA -0.120 4.196 4.320 -0.007 0.000 0.207 239 K C 1.794 178.470 176.600 0.127 0.000 1.048 239 K CA 1.378 57.766 56.287 0.167 0.000 0.930 239 K CB -0.661 31.899 32.500 0.100 0.000 0.716 239 K HN 0.276 nan 8.250 nan 0.000 0.444 240 L N 0.312 121.607 121.223 0.119 0.000 2.275 240 L HA -0.106 4.230 4.340 -0.007 0.000 0.215 240 L C 1.976 179.004 176.870 0.264 0.000 1.119 240 L CA 0.624 55.523 54.840 0.099 0.000 0.790 240 L CB -0.369 41.666 42.059 -0.040 0.000 0.919 240 L HN 0.174 nan 8.230 nan 0.000 0.443 241 L N -0.600 120.807 121.223 0.305 0.000 2.353 241 L HA -0.212 4.124 4.340 -0.007 0.000 0.220 241 L C 2.218 179.154 176.870 0.111 0.000 1.133 241 L CA 1.016 55.950 54.840 0.157 0.000 0.798 241 L CB -0.340 41.759 42.059 0.067 0.000 0.922 241 L HN 0.376 nan 8.230 nan 0.000 0.445 242 Q N -0.590 119.280 119.800 0.116 0.000 2.403 242 Q HA 0.049 4.385 4.340 -0.007 0.000 0.203 242 Q C 0.240 176.280 176.000 0.067 0.000 0.932 242 Q CA 0.022 55.874 55.803 0.081 0.000 0.945 242 Q CB 0.322 29.107 28.738 0.077 0.000 1.045 242 Q HN 0.534 nan 8.270 nan 0.000 0.511 243 E N 1.300 121.544 120.200 0.074 0.000 2.391 243 E HA 0.016 4.362 4.350 -0.007 0.000 0.255 243 E C -0.248 176.384 176.600 0.054 0.000 1.187 243 E CA -0.390 56.045 56.400 0.058 0.000 0.941 243 E CB 0.480 30.212 29.700 0.054 0.000 1.010 243 E HN -0.043 nan 8.360 nan 0.000 0.458 244 E N 1.848 122.074 120.200 0.043 0.000 2.694 244 E HA -0.209 4.137 4.350 -0.007 0.000 0.250 244 E C -0.146 176.476 176.600 0.037 0.000 0.963 244 E CA 0.722 57.144 56.400 0.035 0.000 0.949 244 E CB -0.514 29.203 29.700 0.028 0.000 0.911 244 E HN 0.620 nan 8.360 nan 0.000 0.500 245 N N 3.279 121.998 118.700 0.032 0.000 2.725 245 N HA -0.274 4.462 4.740 -0.007 0.000 0.251 245 N C -0.571 174.963 175.510 0.040 0.000 1.031 245 N CA 0.483 53.551 53.050 0.029 0.000 0.720 245 N CB -1.117 37.383 38.487 0.023 0.000 0.930 245 N HN 0.508 nan 8.380 nan 0.000 0.543 246 C N -0.529 118.803 119.300 0.054 0.000 3.336 246 C HA 0.152 4.608 4.460 -0.007 0.000 0.291 246 C C 0.574 175.563 174.990 -0.003 0.000 1.363 246 C CA -0.352 58.728 59.018 0.103 0.000 1.737 246 C CB -0.351 27.509 27.740 0.199 0.000 2.274 246 C HN 0.490 nan 8.230 nan 0.000 0.663 247 D N 2.167 122.540 120.400 -0.045 0.000 2.470 247 D HA 0.124 4.760 4.640 -0.007 0.000 0.226 247 D C 1.318 177.484 176.300 -0.223 0.000 1.196 247 D CA -0.145 53.778 54.000 -0.129 0.000 0.979 247 D CB -0.079 40.702 40.800 -0.032 0.000 1.059 247 D HN 0.604 nan 8.370 nan 0.000 0.515 248 I N -0.980 119.291 120.570 -0.497 0.000 2.916 248 I HA -0.041 4.125 4.170 -0.007 0.000 0.267 248 I C 0.404 176.263 176.117 -0.431 0.000 1.263 248 I CA 0.625 61.617 61.300 -0.514 0.000 1.471 248 I CB -0.325 37.229 38.000 -0.744 0.000 1.089 248 I HN 0.024 nan 8.210 nan 0.000 0.468 249 F N 2.205 122.069 119.950 -0.142 0.000 2.647 249 F HA 0.203 4.724 4.527 -0.009 0.000 0.300 249 F C 2.236 178.005 175.800 -0.051 0.000 1.106 249 F CA -0.756 57.173 58.000 -0.118 0.000 1.313 249 F CB -0.719 38.168 39.000 -0.189 0.000 1.007 249 F HN 0.219 nan 8.300 nan 0.000 0.536 250 Q N -0.258 119.592 119.800 0.083 0.000 2.234 250 Q HA -0.181 4.155 4.340 -0.007 0.000 0.206 250 Q C 0.706 176.753 176.000 0.079 0.000 0.980 250 Q CA 1.631 57.475 55.803 0.067 0.000 0.869 250 Q CB -0.338 28.421 28.738 0.035 0.000 0.912 250 Q HN 0.236 nan 8.270 nan 0.000 0.436 251 N N 0.005 118.767 118.700 0.104 0.000 2.280 251 N HA 0.159 4.895 4.740 -0.007 0.000 0.192 251 N C -0.649 174.933 175.510 0.119 0.000 1.109 251 N CA 0.031 53.142 53.050 0.102 0.000 0.855 251 N CB 0.381 38.930 38.487 0.102 0.000 0.974 251 N HN 0.132 nan 8.380 nan 0.000 0.482 252 L N 1.049 122.352 121.223 0.133 0.000 2.395 252 L HA 0.177 4.513 4.340 -0.007 0.000 0.269 252 L C 1.417 178.324 176.870 0.062 0.000 1.133 252 L CA -0.181 54.729 54.840 0.118 0.000 0.812 252 L CB 0.631 42.730 42.059 0.066 0.000 1.125 252 L HN 0.062 nan 8.230 nan 0.000 0.452 253 T N -1.316 113.269 114.554 0.051 0.000 2.766 253 T HA 0.118 4.464 4.350 -0.007 0.000 0.295 253 T C 1.221 175.923 174.700 0.003 0.000 1.024 253 T CA -0.582 61.534 62.100 0.026 0.000 1.018 253 T CB 0.625 69.507 68.868 0.023 0.000 1.002 253 T HN 0.421 nan 8.240 nan 0.000 0.532 254 K N 0.673 121.070 120.400 -0.006 0.000 2.103 254 K HA -0.089 4.227 4.320 -0.007 0.000 0.207 254 K C 2.195 178.774 176.600 -0.036 0.000 1.048 254 K CA 1.531 57.804 56.287 -0.022 0.000 0.930 254 K CB -0.440 32.048 32.500 -0.020 0.000 0.716 254 K HN 0.666 nan 8.250 nan 0.000 0.444 255 K N 0.442 120.827 120.400 -0.025 0.000 2.009 255 K HA -0.172 4.144 4.320 -0.007 0.000 0.210 255 K C 2.323 178.900 176.600 -0.039 0.000 1.049 255 K CA 1.616 57.885 56.287 -0.031 0.000 0.929 255 K CB -0.043 32.447 32.500 -0.016 0.000 0.714 255 K HN 0.245 nan 8.250 nan 0.000 0.440 256 Q N 0.004 119.790 119.800 -0.024 0.000 2.084 256 Q HA -0.144 4.192 4.340 -0.007 0.000 0.202 256 Q C 2.157 178.086 176.000 -0.118 0.000 0.978 256 Q CA 1.368 57.151 55.803 -0.034 0.000 0.844 256 Q CB -0.034 28.720 28.738 0.026 0.000 0.898 256 Q HN 0.236 nan 8.270 nan 0.000 0.426 257 R N 0.372 120.799 120.500 -0.121 0.000 2.081 257 R HA -0.129 4.207 4.340 -0.007 0.000 0.235 257 R C 2.270 178.470 176.300 -0.167 0.000 1.131 257 R CA 1.251 57.241 56.100 -0.183 0.000 0.960 257 R CB -0.095 30.134 30.300 -0.119 0.000 0.856 257 R HN 0.365 nan 8.270 nan 0.000 0.436 258 Q N -0.313 119.415 119.800 -0.119 0.000 2.167 258 Q HA -0.098 4.238 4.340 -0.007 0.000 0.202 258 Q C 2.176 178.107 176.000 -0.114 0.000 0.970 258 Q CA 1.389 57.123 55.803 -0.115 0.000 0.855 258 Q CB -0.010 28.673 28.738 -0.092 0.000 0.911 258 Q HN 0.191 nan 8.270 nan 0.000 0.438 259 S N 0.738 116.374 115.700 -0.106 0.000 2.357 259 S HA -0.116 4.350 4.470 -0.007 0.000 0.221 259 S C 1.885 176.439 174.600 -0.076 0.000 1.031 259 S CA 0.622 58.767 58.200 -0.092 0.000 0.982 259 S CB -0.140 63.022 63.200 -0.065 0.000 0.853 259 S HN 0.296 nan 8.310 nan 0.000 0.458 260 L N 2.372 123.514 121.223 -0.135 0.000 1.989 260 L HA -0.004 4.332 4.340 -0.007 0.000 0.211 260 L C 2.481 179.300 176.870 -0.085 0.000 1.071 260 L CA 2.220 56.951 54.840 -0.182 0.000 0.749 260 L CB -0.903 40.894 42.059 -0.437 0.000 0.890 260 L HN 0.317 nan 8.230 nan 0.000 0.431 261 R N -0.389 120.045 120.500 -0.110 0.000 2.091 261 R HA -0.243 4.093 4.340 -0.007 0.000 0.238 261 R C 2.498 178.809 176.300 0.019 0.000 1.136 261 R CA 2.060 58.129 56.100 -0.051 0.000 0.959 261 R CB -0.291 29.859 30.300 -0.251 0.000 0.856 261 R HN 0.437 nan 8.270 nan 0.000 0.437 262 K N 0.098 120.489 120.400 -0.015 0.000 2.026 262 K HA -0.150 4.166 4.320 -0.007 0.000 0.208 262 K C 2.163 178.843 176.600 0.133 0.000 1.048 262 K CA 1.888 58.193 56.287 0.031 0.000 0.929 262 K CB -0.051 32.431 32.500 -0.030 0.000 0.713 262 K HN 0.197 nan 8.250 nan 0.000 0.439 263 M N 0.237 119.930 119.600 0.154 0.000 2.086 263 M HA -0.175 4.301 4.480 -0.007 0.000 0.261 263 M C 2.179 178.579 176.300 0.166 0.000 1.067 263 M CA 1.355 56.774 55.300 0.199 0.000 1.116 263 M CB -0.197 32.505 32.600 0.170 0.000 1.348 263 M HN 0.011 nan 8.290 nan 0.000 0.407 264 V N 0.844 120.878 119.914 0.200 0.000 2.332 264 V HA -0.278 3.839 4.120 -0.007 0.000 0.248 264 V C 2.229 178.482 176.094 0.265 0.000 1.055 264 V CA 1.797 64.258 62.300 0.269 0.000 1.038 264 V CB -0.572 31.529 31.823 0.464 0.000 0.651 264 V HN 0.428 nan 8.190 nan 0.000 0.450 265 I N -0.001 120.743 120.570 0.289 0.000 2.179 265 I HA -0.245 3.921 4.170 -0.007 0.000 0.242 265 I C 2.314 178.522 176.117 0.152 0.000 1.088 265 I CA 1.696 63.136 61.300 0.233 0.000 1.357 265 I CB -0.519 37.581 38.000 0.167 0.000 1.051 265 I HN 0.319 nan 8.210 nan 0.000 0.409 266 D N 0.881 121.364 120.400 0.138 0.000 2.149 266 D HA -0.140 4.496 4.640 -0.007 0.000 0.198 266 D C 2.219 178.562 176.300 0.072 0.000 0.990 266 D CA 1.342 55.404 54.000 0.104 0.000 0.839 266 D CB -0.122 40.753 40.800 0.124 0.000 0.948 266 D HN 0.351 nan 8.370 nan 0.000 0.460 267 I N 0.121 120.739 120.570 0.078 0.000 2.193 267 I HA -0.203 3.963 4.170 -0.007 0.000 0.240 267 I C 2.410 178.562 176.117 0.060 0.000 1.084 267 I CA 0.545 61.873 61.300 0.047 0.000 1.365 267 I CB -0.174 37.848 38.000 0.038 0.000 1.064 267 I HN -0.121 nan 8.210 nan 0.000 0.410 268 V N 1.185 121.155 119.914 0.093 0.000 2.295 268 V HA -0.268 3.848 4.120 -0.007 0.000 0.246 268 V C 2.381 178.541 176.094 0.110 0.000 1.049 268 V CA 1.657 64.025 62.300 0.115 0.000 1.024 268 V CB -0.562 31.339 31.823 0.129 0.000 0.648 268 V HN 0.375 nan 8.190 nan 0.000 0.447 269 L N 0.217 121.494 121.223 0.089 0.000 2.265 269 L HA -0.132 4.204 4.340 -0.007 0.000 0.215 269 L C 2.463 179.360 176.870 0.046 0.000 1.117 269 L CA 1.244 56.122 54.840 0.063 0.000 0.782 269 L CB -0.623 41.467 42.059 0.052 0.000 0.914 269 L HN 0.380 nan 8.230 nan 0.000 0.441 270 A N -0.445 122.395 122.820 0.033 0.000 2.206 270 A HA -0.082 4.234 4.320 -0.007 0.000 0.211 270 A C 2.182 179.746 177.584 -0.033 0.000 1.158 270 A CA 1.287 53.313 52.037 -0.018 0.000 0.761 270 A CB -0.612 18.366 19.000 -0.037 0.000 0.801 270 A HN 0.481 nan 8.150 nan 0.000 0.473 271 T N -2.498 112.096 114.554 0.067 0.000 3.148 271 T HA 0.013 4.359 4.350 -0.007 0.000 0.253 271 T C 0.468 175.277 174.700 0.182 0.000 1.134 271 T CA 0.297 62.495 62.100 0.164 0.000 1.051 271 T CB -0.336 68.678 68.868 0.243 0.000 0.959 271 T HN 0.297 nan 8.240 nan 0.000 0.525 272 D N 1.455 121.923 120.400 0.114 0.000 2.382 272 D HA 0.056 4.692 4.640 -0.007 0.000 0.259 272 D C 1.252 177.622 176.300 0.117 0.000 1.224 272 D CA -0.308 53.759 54.000 0.113 0.000 0.894 272 D CB 0.797 41.638 40.800 0.068 0.000 1.127 272 D HN -0.049 nan 8.370 nan 0.000 0.487 273 M N 2.665 122.366 119.600 0.168 0.000 2.195 273 M HA -0.202 4.275 4.480 -0.007 0.000 0.260 273 M C 2.131 178.532 176.300 0.169 0.000 1.066 273 M CA 1.084 56.505 55.300 0.203 0.000 1.089 273 M CB -1.471 31.245 32.600 0.194 0.000 1.377 273 M HN 0.545 nan 8.290 nan 0.000 0.411 274 S N -0.376 115.393 115.700 0.116 0.000 2.465 274 S HA -0.118 4.348 4.470 -0.007 0.000 0.241 274 S C 1.569 176.215 174.600 0.076 0.000 1.000 274 S CA 0.861 59.116 58.200 0.091 0.000 0.964 274 S CB -0.234 63.004 63.200 0.063 0.000 0.763 274 S HN 0.356 nan 8.310 nan 0.000 0.512 275 K N 0.261 120.698 120.400 0.060 0.000 2.367 275 K HA 0.158 4.474 4.320 -0.007 0.000 0.194 275 K C 1.509 178.101 176.600 -0.013 0.000 1.027 275 K CA 0.592 56.885 56.287 0.009 0.000 1.075 275 K CB -0.549 31.935 32.500 -0.026 0.000 0.845 275 K HN 0.643 nan 8.250 nan 0.000 0.529 276 H N 2.002 121.047 119.070 -0.041 0.000 2.265 276 H HA -0.135 4.417 4.556 -0.007 0.000 0.293 276 H C 1.873 177.217 175.328 0.026 0.000 1.089 276 H CA 2.239 58.280 56.048 -0.011 0.000 1.244 276 H CB 0.114 29.972 29.762 0.160 0.000 1.355 276 H HN -0.107 nan 8.280 nan 0.000 0.485 277 M N 0.557 120.078 119.600 -0.131 0.000 2.082 277 M HA -0.211 4.265 4.480 -0.007 0.000 0.258 277 M C 2.044 178.259 176.300 -0.143 0.000 1.071 277 M CA 1.571 56.774 55.300 -0.163 0.000 1.103 277 M CB -1.164 31.434 32.600 -0.002 0.000 1.307 277 M HN 0.455 nan 8.290 nan 0.000 0.409 278 N N 0.378 119.029 118.700 -0.080 0.000 2.166 278 N HA -0.132 4.604 4.740 -0.007 0.000 0.186 278 N C 1.803 177.263 175.510 -0.083 0.000 1.019 278 N CA 0.961 53.974 53.050 -0.061 0.000 0.856 278 N CB -0.478 37.989 38.487 -0.034 0.000 0.993 278 N HN 0.205 nan 8.380 nan 0.000 0.426 279 L N 1.138 122.291 121.223 -0.117 0.000 2.017 279 L HA -0.083 4.253 4.340 -0.007 0.000 0.208 279 L C 2.119 178.924 176.870 -0.109 0.000 1.073 279 L CA 1.178 55.947 54.840 -0.118 0.000 0.745 279 L CB -0.784 41.166 42.059 -0.182 0.000 0.894 279 L HN 0.090 nan 8.230 nan 0.000 0.432 280 L N -0.470 120.642 121.223 -0.185 0.000 2.093 280 L HA -0.041 4.295 4.340 -0.007 0.000 0.208 280 L C 2.458 179.283 176.870 -0.076 0.000 1.085 280 L CA 1.960 56.715 54.840 -0.142 0.000 0.755 280 L CB -1.125 40.765 42.059 -0.282 0.000 0.904 280 L HN 0.258 nan 8.230 nan 0.000 0.435 281 A N -0.602 122.170 122.820 -0.079 0.000 1.902 281 A HA -0.217 4.099 4.320 -0.007 0.000 0.217 281 A C 1.965 179.532 177.584 -0.028 0.000 1.181 281 A CA 1.938 53.951 52.037 -0.041 0.000 0.623 281 A CB -0.817 18.162 19.000 -0.035 0.000 0.818 281 A HN 0.536 nan 8.150 nan 0.000 0.443 282 D N -0.564 119.817 120.400 -0.032 0.000 2.178 282 D HA -0.091 4.545 4.640 -0.007 0.000 0.202 282 D C 1.789 178.079 176.300 -0.016 0.000 0.974 282 D CA 0.981 54.968 54.000 -0.022 0.000 0.841 282 D CB -0.341 40.445 40.800 -0.024 0.000 0.953 282 D HN 0.361 nan 8.370 nan 0.000 0.478 283 L N 1.261 122.478 121.223 -0.011 0.000 2.056 283 L HA -0.114 4.222 4.340 -0.007 0.000 0.207 283 L C 1.886 178.751 176.870 -0.008 0.000 1.078 283 L CA 1.744 56.587 54.840 0.004 0.000 0.749 283 L CB -0.280 41.801 42.059 0.038 0.000 0.901 283 L HN -0.178 nan 8.230 nan 0.000 0.433 284 K N -1.252 119.144 120.400 -0.006 0.000 2.026 284 K HA -0.135 4.181 4.320 -0.007 0.000 0.208 284 K C 1.916 178.507 176.600 -0.014 0.000 1.048 284 K CA 1.881 58.164 56.287 -0.006 0.000 0.929 284 K CB -0.455 32.047 32.500 0.002 0.000 0.713 284 K HN 0.361 nan 8.250 nan 0.000 0.439 285 T N 1.701 116.246 114.554 -0.015 0.000 2.720 285 T HA -0.202 4.144 4.350 -0.007 0.000 0.268 285 T C 1.739 176.425 174.700 -0.023 0.000 1.037 285 T CA 1.530 63.621 62.100 -0.016 0.000 1.144 285 T CB -0.114 68.745 68.868 -0.015 0.000 0.864 285 T HN 0.263 nan 8.240 nan 0.000 0.444 286 M N 0.653 120.237 119.600 -0.026 0.000 2.132 286 M HA -0.071 4.405 4.480 -0.007 0.000 0.263 286 M C 2.131 178.402 176.300 -0.048 0.000 1.065 286 M CA 1.393 56.671 55.300 -0.036 0.000 1.122 286 M CB -0.177 32.401 32.600 -0.037 0.000 1.365 286 M HN 0.060 nan 8.290 nan 0.000 0.411 287 V N 0.869 120.753 119.914 -0.050 0.000 2.594 287 V HA -0.248 3.868 4.120 -0.007 0.000 0.253 287 V C 1.941 178.006 176.094 -0.049 0.000 1.069 287 V CA 1.924 64.187 62.300 -0.061 0.000 1.082 287 V CB -0.876 30.913 31.823 -0.056 0.000 0.680 287 V HN 0.541 nan 8.190 nan 0.000 0.469 288 E N 0.546 120.725 120.200 -0.036 0.000 2.051 288 E HA -0.177 4.169 4.350 -0.007 0.000 0.192 288 E C 2.073 178.653 176.600 -0.034 0.000 0.991 288 E CA 1.836 58.218 56.400 -0.030 0.000 0.799 288 E CB -0.265 29.422 29.700 -0.021 0.000 0.748 288 E HN 0.756 nan 8.360 nan 0.000 0.449 289 T N -0.521 114.012 114.554 -0.034 0.000 3.188 289 T HA 0.074 4.420 4.350 -0.007 0.000 0.250 289 T C 0.575 175.248 174.700 -0.044 0.000 1.077 289 T CA -0.365 61.714 62.100 -0.035 0.000 0.967 289 T CB -0.090 68.760 68.868 -0.029 0.000 1.006 289 T HN -0.057 nan 8.240 nan 0.000 0.552 290 K N 1.976 122.344 120.400 -0.054 0.000 2.548 290 K HA -0.091 4.225 4.320 -0.007 0.000 0.277 290 K C -0.293 176.270 176.600 -0.062 0.000 1.001 290 K CA 0.596 56.843 56.287 -0.067 0.000 1.102 290 K CB 0.249 32.703 32.500 -0.077 0.000 0.848 290 K HN 0.391 nan 8.250 nan 0.000 0.487 291 K N 4.267 124.627 120.400 -0.066 0.000 2.471 291 K HA 0.286 4.602 4.320 -0.007 0.000 0.252 291 K C -1.111 175.449 176.600 -0.067 0.000 0.938 291 K CA -0.917 55.334 56.287 -0.060 0.000 0.796 291 K CB 1.547 34.015 32.500 -0.052 0.000 1.161 291 K HN 0.465 nan 8.250 nan 0.000 0.425 292 V N 0.168 120.045 119.914 -0.061 0.000 2.815 292 V HA 0.518 4.634 4.120 -0.007 0.000 0.314 292 V C 0.371 176.434 176.094 -0.052 0.000 1.064 292 V CA -0.634 61.629 62.300 -0.062 0.000 0.952 292 V CB 1.444 33.231 31.823 -0.059 0.000 1.020 292 V HN 0.856 nan 8.190 nan 0.000 0.439 293 T N -1.367 113.155 114.554 -0.053 0.000 3.418 293 T HA 0.173 4.519 4.350 -0.007 0.000 0.239 293 T C 0.857 175.535 174.700 -0.037 0.000 0.905 293 T CA 0.491 62.564 62.100 -0.044 0.000 0.929 293 T CB -0.689 68.151 68.868 -0.046 0.000 1.121 293 T HN 1.845 nan 8.240 nan 0.000 0.608 294 S N 0.599 116.277 115.700 -0.037 0.000 3.477 294 S HA -0.243 4.223 4.470 -0.007 0.000 0.357 294 S C 1.159 175.742 174.600 -0.029 0.000 1.083 294 S CA 1.177 59.358 58.200 -0.031 0.000 1.042 294 S CB -1.706 61.478 63.200 -0.027 0.000 0.911 294 S HN 1.259 nan 8.310 nan 0.000 0.490 295 S N -2.158 113.523 115.700 -0.032 0.000 2.744 295 S HA 0.547 5.013 4.470 -0.007 0.000 0.265 295 S C 1.595 176.176 174.600 -0.031 0.000 1.065 295 S CA 0.753 58.936 58.200 -0.029 0.000 1.191 295 S CB 0.650 63.832 63.200 -0.030 0.000 1.150 295 S HN 1.986 nan 8.310 nan 0.000 0.646 296 G N 1.298 110.075 108.800 -0.038 0.000 2.313 296 G HA2 -0.243 3.713 3.960 -0.007 0.000 0.215 296 G HA3 -0.243 3.713 3.960 -0.007 0.000 0.215 296 G C 0.050 174.915 174.900 -0.058 0.000 1.023 296 G CA -0.224 44.851 45.100 -0.042 0.000 0.626 296 G HN 0.961 nan 8.290 nan 0.000 0.503 297 V N 3.228 123.108 119.914 -0.058 0.000 2.452 297 V HA 0.333 4.449 4.120 -0.007 0.000 0.286 297 V C 1.250 177.289 176.094 -0.092 0.000 0.995 297 V CA 0.322 62.578 62.300 -0.073 0.000 1.116 297 V CB 0.683 32.466 31.823 -0.066 0.000 0.954 297 V HN 0.608 nan 8.190 nan 0.000 0.473 298 L N 6.087 127.240 121.223 -0.116 0.000 2.483 298 L HA 0.234 4.570 4.340 -0.007 0.000 0.275 298 L C -0.218 176.569 176.870 -0.137 0.000 1.220 298 L CA 0.367 55.128 54.840 -0.131 0.000 0.833 298 L CB 0.607 42.569 42.059 -0.161 0.000 1.102 298 L HN 0.609 nan 8.230 nan 0.000 0.490 299 L N 5.515 126.667 121.223 -0.118 0.000 2.294 299 L HA 0.489 4.825 4.340 -0.007 0.000 0.283 299 L C -1.268 175.538 176.870 -0.108 0.000 1.015 299 L CA 0.038 54.813 54.840 -0.108 0.000 0.831 299 L CB 0.731 42.743 42.059 -0.078 0.000 1.217 299 L HN 0.491 nan 8.230 nan 0.000 0.420 300 L N 5.279 126.425 121.223 -0.129 0.000 2.353 300 L HA 0.412 4.748 4.340 -0.007 0.000 0.270 300 L C 0.078 176.907 176.870 -0.069 0.000 1.003 300 L CA -0.655 54.122 54.840 -0.105 0.000 0.862 300 L CB 1.160 43.131 42.059 -0.147 0.000 1.221 300 L HN 0.530 nan 8.230 nan 0.000 0.430 301 D N 1.772 122.149 120.400 -0.039 0.000 2.083 301 D HA -0.080 4.556 4.640 -0.007 0.000 0.225 301 D C 0.749 177.058 176.300 0.016 0.000 0.974 301 D CA 1.184 55.175 54.000 -0.015 0.000 0.906 301 D CB -0.092 40.701 40.800 -0.011 0.000 1.028 301 D HN 0.647 nan 8.370 nan 0.000 0.446 302 N N -0.663 118.054 118.700 0.028 0.000 2.260 302 N HA -0.120 4.616 4.740 -0.007 0.000 0.230 302 N C 0.746 176.321 175.510 0.109 0.000 1.323 302 N CA -0.317 52.775 53.050 0.070 0.000 0.897 302 N CB 0.232 38.756 38.487 0.061 0.000 1.146 302 N HN 0.092 nan 8.380 nan 0.000 0.460 303 Y N -0.363 119.952 120.300 0.025 0.000 2.220 303 Y HA -0.119 4.427 4.550 -0.007 0.000 0.291 303 Y C 2.646 178.572 175.900 0.044 0.000 1.129 303 Y CA 1.698 59.821 58.100 0.040 0.000 1.161 303 Y CB -0.740 37.739 38.460 0.031 0.000 0.997 303 Y HN 0.703 nan 8.280 nan 0.000 0.522 304 S N -0.117 115.595 115.700 0.020 0.000 2.374 304 S HA -0.219 4.247 4.470 -0.007 0.000 0.227 304 S C 1.678 176.217 174.600 -0.101 0.000 1.037 304 S CA 2.077 60.241 58.200 -0.059 0.000 1.024 304 S CB -0.463 62.751 63.200 0.023 0.000 0.861 304 S HN 0.626 nan 8.310 nan 0.000 0.456 305 D N 0.253 120.618 120.400 -0.058 0.000 2.213 305 D HA 0.052 4.688 4.640 -0.007 0.000 0.205 305 D C 2.300 178.580 176.300 -0.032 0.000 0.961 305 D CA 0.603 54.577 54.000 -0.043 0.000 0.853 305 D CB -0.218 40.564 40.800 -0.029 0.000 0.967 305 D HN 0.438 nan 8.370 nan 0.000 0.496 306 R N 0.227 120.703 120.500 -0.039 0.000 2.066 306 R HA -0.047 4.289 4.340 -0.007 0.000 0.232 306 R C 2.226 178.547 176.300 0.034 0.000 1.131 306 R CA 0.598 56.742 56.100 0.073 0.000 0.955 306 R CB -0.259 30.107 30.300 0.110 0.000 0.851 306 R HN 0.083 nan 8.270 nan 0.000 0.432 307 I N 1.339 121.743 120.570 -0.277 0.000 2.394 307 I HA -0.228 3.938 4.170 -0.007 0.000 0.251 307 I C 2.409 178.444 176.117 -0.136 0.000 1.136 307 I CA 1.413 62.528 61.300 -0.310 0.000 1.425 307 I CB -0.276 37.297 38.000 -0.711 0.000 1.079 307 I HN 0.162 nan 8.210 nan 0.000 0.425 308 Q N -0.311 119.423 119.800 -0.110 0.000 2.061 308 Q HA -0.187 4.149 4.340 -0.007 0.000 0.204 308 Q C 2.225 178.247 176.000 0.038 0.000 0.984 308 Q CA 2.315 58.095 55.803 -0.037 0.000 0.846 308 Q CB -0.050 28.668 28.738 -0.033 0.000 0.902 308 Q HN 0.406 nan 8.270 nan 0.000 0.421 309 V N 0.911 120.881 119.914 0.093 0.000 2.407 309 V HA -0.269 3.847 4.120 -0.007 0.000 0.248 309 V C 2.268 178.495 176.094 0.221 0.000 1.055 309 V CA 1.466 63.895 62.300 0.216 0.000 1.049 309 V CB -0.428 31.569 31.823 0.290 0.000 0.662 309 V HN 0.400 nan 8.190 nan 0.000 0.455 310 L N -0.700 120.570 121.223 0.079 0.000 2.056 310 L HA -0.211 4.125 4.340 -0.007 0.000 0.207 310 L C 2.684 179.526 176.870 -0.047 0.000 1.078 310 L CA 1.544 56.340 54.840 -0.072 0.000 0.749 310 L CB -0.574 41.378 42.059 -0.178 0.000 0.901 310 L HN 0.372 nan 8.230 nan 0.000 0.433 311 Q N -0.281 119.505 119.800 -0.022 0.000 2.050 311 Q HA -0.189 4.147 4.340 -0.007 0.000 0.202 311 Q C 2.009 178.005 176.000 -0.007 0.000 0.980 311 Q CA 1.374 57.164 55.803 -0.022 0.000 0.840 311 Q CB -0.185 28.536 28.738 -0.027 0.000 0.898 311 Q HN 0.491 nan 8.270 nan 0.000 0.424 312 N N 0.454 119.173 118.700 0.032 0.000 2.244 312 N HA -0.126 4.610 4.740 -0.007 0.000 0.183 312 N C 1.714 177.125 175.510 -0.166 0.000 1.016 312 N CA 0.910 53.988 53.050 0.047 0.000 0.866 312 N CB -0.096 38.495 38.487 0.175 0.000 0.980 312 N HN 0.287 nan 8.380 nan 0.000 0.430 313 M N 0.671 120.150 119.600 -0.202 0.000 2.086 313 M HA -0.127 4.349 4.480 -0.007 0.000 0.261 313 M C 1.754 177.810 176.300 -0.406 0.000 1.067 313 M CA 1.398 56.367 55.300 -0.551 0.000 1.116 313 M CB 0.060 32.527 32.600 -0.221 0.000 1.348 313 M HN -0.143 nan 8.290 nan 0.000 0.407 314 V N -0.354 119.430 119.914 -0.216 0.000 2.548 314 V HA -0.247 3.869 4.120 -0.007 0.000 0.249 314 V C 2.285 178.286 176.094 -0.154 0.000 1.055 314 V CA 2.064 64.253 62.300 -0.185 0.000 1.065 314 V CB -1.231 30.510 31.823 -0.137 0.000 0.681 314 V HN 0.597 nan 8.190 nan 0.000 0.462 315 H N -0.652 118.293 119.070 -0.209 0.000 2.423 315 H HA -0.141 4.411 4.556 -0.006 0.000 0.297 315 H C 2.195 177.400 175.328 -0.206 0.000 1.075 315 H CA 2.016 57.977 56.048 -0.145 0.000 1.342 315 H CB -0.433 29.281 29.762 -0.080 0.000 1.395 315 H HN 0.399 nan 8.280 nan 0.000 0.530 316 C N 0.093 119.121 119.300 -0.454 0.000 2.466 316 C HA 0.099 4.555 4.460 -0.007 0.000 0.278 316 C C 3.081 177.951 174.990 -0.200 0.000 1.288 316 C CA 0.902 59.488 59.018 -0.720 0.000 1.722 316 C CB -1.208 25.641 27.740 -1.485 0.000 2.017 316 C HN 0.779 nan 8.230 nan 0.000 0.488 317 A N 0.370 123.084 122.820 -0.177 0.000 1.902 317 A HA -0.241 4.075 4.320 -0.007 0.000 0.217 317 A C 1.836 179.356 177.584 -0.107 0.000 1.181 317 A CA 2.345 54.351 52.037 -0.052 0.000 0.623 317 A CB -0.709 18.205 19.000 -0.144 0.000 0.818 317 A HN 0.571 nan 8.150 nan 0.000 0.443 318 D N -0.446 119.863 120.400 -0.151 0.000 2.178 318 D HA -0.052 4.584 4.640 -0.007 0.000 0.202 318 D C 1.017 177.348 176.300 0.052 0.000 0.974 318 D CA 0.842 54.808 54.000 -0.057 0.000 0.841 318 D CB -0.099 40.682 40.800 -0.032 0.000 0.953 318 D HN 0.385 nan 8.370 nan 0.000 0.478 319 L N 0.440 121.657 121.223 -0.011 0.000 3.073 319 L HA 0.238 4.574 4.340 -0.007 0.000 0.242 319 L C 1.138 178.144 176.870 0.227 0.000 1.317 319 L CA -0.092 54.788 54.840 0.067 0.000 1.081 319 L CB 0.322 42.317 42.059 -0.108 0.000 1.456 319 L HN 0.015 nan 8.230 nan 0.000 0.525 320 S N -3.323 112.473 115.700 0.160 0.000 2.524 320 S HA 0.011 4.477 4.470 -0.007 0.000 0.215 320 S C 1.189 175.708 174.600 -0.135 0.000 0.986 320 S CA -0.201 58.084 58.200 0.142 0.000 0.911 320 S CB -0.175 63.123 63.200 0.163 0.000 0.805 320 S HN 0.502 nan 8.310 nan 0.000 0.501 321 N N 3.088 121.696 118.700 -0.153 0.000 2.060 321 N HA -0.078 4.658 4.740 -0.007 0.000 0.195 321 N C -1.344 173.932 175.510 -0.390 0.000 1.028 321 N CA 1.643 54.599 53.050 -0.156 0.000 0.861 321 N CB -0.957 37.539 38.487 0.015 0.000 1.029 321 N HN 0.411 nan 8.380 nan 0.000 0.428 322 P HA -0.080 nan 4.420 nan 0.000 0.231 322 P C 0.901 177.799 177.300 -0.671 0.000 1.158 322 P CA 1.189 63.549 63.100 -1.234 0.000 0.763 322 P CB -0.046 31.263 31.700 -0.652 0.000 0.805 323 T N -5.575 108.715 114.554 -0.441 0.000 3.069 323 T HA 0.163 4.509 4.350 -0.007 0.000 0.252 323 T C 0.816 175.514 174.700 -0.003 0.000 1.053 323 T CA -0.150 61.773 62.100 -0.295 0.000 0.964 323 T CB -0.164 68.379 68.868 -0.542 0.000 1.005 323 T HN -0.170 nan 8.240 nan 0.000 0.532 324 K N 2.220 122.596 120.400 -0.041 0.000 2.090 324 K HA 0.461 4.777 4.320 -0.007 0.000 0.250 324 K C -2.787 173.869 176.600 0.093 0.000 1.004 324 K CA -2.781 53.523 56.287 0.028 0.000 0.919 324 K CB 0.329 32.821 32.500 -0.014 0.000 1.045 324 K HN 0.046 nan 8.250 nan 0.000 0.471 325 P HA -0.102 nan 4.420 nan 0.000 0.264 325 P C 0.957 178.311 177.300 0.089 0.000 1.179 325 P CA -0.007 63.139 63.100 0.078 0.000 0.763 325 P CB 0.373 32.115 31.700 0.070 0.000 0.806 326 L N 4.238 125.474 121.223 0.021 0.000 2.051 326 L HA -0.297 4.039 4.340 -0.007 0.000 0.214 326 L C 2.115 178.920 176.870 -0.110 0.000 1.076 326 L CA 1.998 56.796 54.840 -0.070 0.000 0.758 326 L CB -1.078 40.758 42.059 -0.373 0.000 0.890 326 L HN 0.423 nan 8.230 nan 0.000 0.433 327 Q N -0.990 118.746 119.800 -0.106 0.000 2.112 327 Q HA -0.240 4.096 4.340 -0.007 0.000 0.206 327 Q C 2.295 178.258 176.000 -0.062 0.000 0.987 327 Q CA 1.972 57.707 55.803 -0.113 0.000 0.858 327 Q CB -0.399 28.286 28.738 -0.088 0.000 0.905 327 Q HN 0.546 nan 8.270 nan 0.000 0.420 328 L N -0.737 120.519 121.223 0.054 0.000 2.068 328 L HA -0.143 4.193 4.340 -0.007 0.000 0.204 328 L C 2.493 179.514 176.870 0.252 0.000 1.076 328 L CA 0.782 55.706 54.840 0.140 0.000 0.753 328 L CB -0.542 41.659 42.059 0.237 0.000 0.910 328 L HN 0.244 nan 8.230 nan 0.000 0.439 329 Y N 1.529 121.938 120.300 0.181 0.000 2.114 329 Y HA -0.282 4.264 4.550 -0.007 0.000 0.282 329 Y C 2.751 178.781 175.900 0.215 0.000 1.165 329 Y CA 1.519 59.786 58.100 0.277 0.000 1.148 329 Y CB -0.474 38.100 38.460 0.190 0.000 0.972 329 Y HN 0.049 nan 8.280 nan 0.000 0.504 330 R N 0.149 120.655 120.500 0.011 0.000 2.127 330 R HA -0.194 4.142 4.340 -0.007 0.000 0.238 330 R C 2.184 178.429 176.300 -0.092 0.000 1.134 330 R CA 1.737 57.766 56.100 -0.117 0.000 0.975 330 R CB -0.364 29.801 30.300 -0.225 0.000 0.865 330 R HN 0.611 nan 8.270 nan 0.000 0.447 331 Q N -1.115 118.573 119.800 -0.188 0.000 2.119 331 Q HA -0.168 4.168 4.340 -0.007 0.000 0.201 331 Q C 1.919 177.774 176.000 -0.243 0.000 0.972 331 Q CA 1.438 56.988 55.803 -0.422 0.000 0.847 331 Q CB -0.135 28.037 28.738 -0.943 0.000 0.903 331 Q HN 0.453 nan 8.270 nan 0.000 0.433 332 W N 0.541 121.932 121.300 0.151 0.000 2.381 332 W HA -0.137 4.519 4.660 -0.006 0.000 0.301 332 W C 2.426 179.034 176.519 0.148 0.000 1.205 332 W CA 1.058 58.562 57.345 0.264 0.000 1.285 332 W CB -0.214 29.470 29.460 0.373 0.000 1.133 332 W HN 0.073 nan 8.180 nan 0.000 0.521 333 T N 0.054 114.781 114.554 0.289 0.000 2.708 333 T HA -0.204 4.142 4.350 -0.007 0.000 0.266 333 T C 1.069 175.750 174.700 -0.033 0.000 1.037 333 T CA 1.758 63.896 62.100 0.064 0.000 1.146 333 T CB -0.543 68.328 68.868 0.005 0.000 0.865 333 T HN 0.058 nan 8.240 nan 0.000 0.435 334 D N 0.956 121.344 120.400 -0.020 0.000 2.144 334 D HA -0.049 4.588 4.640 -0.007 0.000 0.199 334 D C 2.374 178.638 176.300 -0.061 0.000 0.984 334 D CA 0.964 54.931 54.000 -0.055 0.000 0.834 334 D CB -0.223 40.530 40.800 -0.079 0.000 0.955 334 D HN 0.335 nan 8.370 nan 0.000 0.465 335 R N -0.120 120.380 120.500 0.002 0.000 2.066 335 R HA -0.060 4.276 4.340 -0.007 0.000 0.232 335 R C 2.304 178.606 176.300 0.003 0.000 1.131 335 R CA 0.498 56.636 56.100 0.063 0.000 0.955 335 R CB -0.304 30.121 30.300 0.208 0.000 0.851 335 R HN 0.111 nan 8.270 nan 0.000 0.432 336 I N 0.554 121.060 120.570 -0.107 0.000 2.315 336 I HA -0.234 3.932 4.170 -0.007 0.000 0.248 336 I C 1.793 177.502 176.117 -0.680 0.000 1.117 336 I CA 1.544 62.493 61.300 -0.585 0.000 1.404 336 I CB -0.034 37.352 38.000 -1.023 0.000 1.071 336 I HN 0.120 nan 8.210 nan 0.000 0.419 337 M N -0.263 119.002 119.600 -0.559 0.000 2.117 337 M HA -0.200 4.276 4.480 -0.007 0.000 0.262 337 M C 2.240 178.164 176.300 -0.627 0.000 1.065 337 M CA 1.510 56.374 55.300 -0.727 0.000 1.114 337 M CB -1.538 30.702 32.600 -0.600 0.000 1.361 337 M HN 0.367 nan 8.290 nan 0.000 0.408 338 E N 0.305 120.357 120.200 -0.247 0.000 2.058 338 E HA -0.258 4.088 4.350 -0.007 0.000 0.194 338 E C 1.980 178.586 176.600 0.009 0.000 0.997 338 E CA 1.644 58.030 56.400 -0.024 0.000 0.801 338 E CB 0.009 29.717 29.700 0.013 0.000 0.746 338 E HN 0.583 nan 8.360 nan 0.000 0.450 339 E N -0.768 119.419 120.200 -0.021 0.000 2.072 339 E HA -0.181 4.165 4.350 -0.007 0.000 0.191 339 E C 1.867 178.570 176.600 0.171 0.000 0.985 339 E CA 0.953 57.398 56.400 0.074 0.000 0.801 339 E CB -0.098 29.649 29.700 0.078 0.000 0.750 339 E HN 0.221 nan 8.360 nan 0.000 0.452 340 F N 0.054 119.883 119.950 -0.201 0.000 2.134 340 F HA -0.134 4.389 4.527 -0.007 0.000 0.299 340 F C 2.011 177.777 175.800 -0.056 0.000 1.097 340 F CA 0.809 58.694 58.000 -0.191 0.000 1.264 340 F CB -0.743 38.059 39.000 -0.331 0.000 1.001 340 F HN 0.116 nan 8.300 nan 0.000 0.479 341 F N 0.358 120.393 119.950 0.142 0.000 2.186 341 F HA -0.125 4.398 4.527 -0.007 0.000 0.299 341 F C 2.401 178.208 175.800 0.013 0.000 1.090 341 F CA 0.866 58.891 58.000 0.041 0.000 1.307 341 F CB -1.290 37.712 39.000 0.003 0.000 1.019 341 F HN -0.085 nan 8.300 nan 0.000 0.489 342 R N -0.089 120.532 120.500 0.202 0.000 2.081 342 R HA -0.204 4.132 4.340 -0.007 0.000 0.235 342 R C 2.199 178.525 176.300 0.042 0.000 1.131 342 R CA 1.536 57.697 56.100 0.102 0.000 0.960 342 R CB -0.638 29.706 30.300 0.073 0.000 0.856 342 R HN 0.354 nan 8.270 nan 0.000 0.436 343 Q N 0.058 119.860 119.800 0.003 0.000 2.084 343 Q HA -0.135 4.201 4.340 -0.007 0.000 0.202 343 Q C 2.077 178.079 176.000 0.005 0.000 0.978 343 Q CA 1.784 57.520 55.803 -0.113 0.000 0.844 343 Q CB -0.226 28.401 28.738 -0.184 0.000 0.898 343 Q HN 0.460 nan 8.270 nan 0.000 0.426 344 G N 0.619 109.458 108.800 0.065 0.000 2.440 344 G HA2 -0.282 3.674 3.960 -0.007 0.000 0.218 344 G HA3 -0.282 3.674 3.960 -0.007 0.000 0.218 344 G C 0.937 175.891 174.900 0.091 0.000 1.154 344 G CA 1.081 46.237 45.100 0.094 0.000 0.767 344 G HN 0.380 nan 8.290 nan 0.000 0.552 345 D N 0.437 120.885 120.400 0.080 0.000 2.104 345 D HA -0.063 4.573 4.640 -0.007 0.000 0.194 345 D C 2.690 179.043 176.300 0.087 0.000 0.994 345 D CA 0.651 54.692 54.000 0.069 0.000 0.830 345 D CB -0.243 40.591 40.800 0.056 0.000 0.959 345 D HN 0.241 nan 8.370 nan 0.000 0.452 346 R N 0.618 121.175 120.500 0.095 0.000 2.096 346 R HA -0.081 4.255 4.340 -0.007 0.000 0.235 346 R C 2.167 178.597 176.300 0.216 0.000 1.127 346 R CA 0.882 57.070 56.100 0.147 0.000 0.968 346 R CB -0.188 30.195 30.300 0.138 0.000 0.861 346 R HN 0.402 nan 8.270 nan 0.000 0.440 347 E N 0.231 120.574 120.200 0.237 0.000 2.072 347 E HA -0.180 4.166 4.350 -0.007 0.000 0.191 347 E C 2.106 178.776 176.600 0.117 0.000 0.985 347 E CA 0.764 57.292 56.400 0.214 0.000 0.801 347 E CB -0.084 29.737 29.700 0.201 0.000 0.750 347 E HN 0.212 nan 8.360 nan 0.000 0.452 348 R N 1.286 121.847 120.500 0.102 0.000 2.092 348 R HA -0.143 4.194 4.340 -0.007 0.000 0.231 348 R C 1.907 178.248 176.300 0.068 0.000 1.119 348 R CA 1.300 57.447 56.100 0.078 0.000 0.970 348 R CB 0.117 30.467 30.300 0.083 0.000 0.864 348 R HN 0.155 nan 8.270 nan 0.000 0.440 349 E N 0.154 120.400 120.200 0.076 0.000 2.031 349 E HA -0.198 4.148 4.350 -0.007 0.000 0.193 349 E C 1.845 178.477 176.600 0.053 0.000 0.994 349 E CA 1.329 57.767 56.400 0.063 0.000 0.800 349 E CB -0.035 29.708 29.700 0.071 0.000 0.752 349 E HN 0.306 nan 8.360 nan 0.000 0.447 350 R N -0.196 120.342 120.500 0.062 0.000 2.346 350 R HA 0.023 4.359 4.340 -0.007 0.000 0.199 350 R C 1.176 177.487 176.300 0.019 0.000 1.015 350 R CA 0.499 56.621 56.100 0.037 0.000 1.058 350 R CB -0.067 30.253 30.300 0.032 0.000 0.921 350 R HN 0.314 nan 8.270 nan 0.000 0.475 351 G N 0.833 109.650 108.800 0.028 0.000 2.166 351 G HA2 -0.340 3.616 3.960 -0.007 0.000 0.260 351 G HA3 -0.340 3.616 3.960 -0.007 0.000 0.260 351 G C 0.195 175.102 174.900 0.012 0.000 0.986 351 G CA 0.356 45.468 45.100 0.019 0.000 0.683 351 G HN 0.234 nan 8.290 nan 0.000 0.527 352 M N 0.375 119.984 119.600 0.016 0.000 2.247 352 M HA 0.348 4.824 4.480 -0.007 0.000 0.326 352 M C 0.761 177.076 176.300 0.025 0.000 1.134 352 M CA -0.190 55.113 55.300 0.005 0.000 1.136 352 M CB 0.567 33.160 32.600 -0.010 0.000 1.454 352 M HN 0.169 nan 8.290 nan 0.000 0.467 353 E N 1.617 121.827 120.200 0.017 0.000 2.392 353 E HA 0.174 4.521 4.350 -0.007 0.000 0.264 353 E C -0.825 175.799 176.600 0.040 0.000 1.024 353 E CA -0.070 56.345 56.400 0.025 0.000 0.903 353 E CB 0.661 30.370 29.700 0.016 0.000 0.963 353 E HN 0.457 nan 8.360 nan 0.000 0.432 354 I N 2.536 123.134 120.570 0.046 0.000 2.452 354 I HA -0.010 4.156 4.170 -0.007 0.000 0.287 354 I C 0.531 176.670 176.117 0.036 0.000 1.079 354 I CA -0.085 61.248 61.300 0.055 0.000 1.387 354 I CB 0.725 38.764 38.000 0.064 0.000 1.404 354 I HN 0.356 nan 8.210 nan 0.000 0.522 355 S N 7.545 123.257 115.700 0.021 0.000 2.573 355 S HA 0.117 4.583 4.470 -0.007 0.000 0.277 355 S C -2.141 172.442 174.600 -0.029 0.000 1.346 355 S CA -0.792 57.395 58.200 -0.022 0.000 1.034 355 S CB 0.116 63.270 63.200 -0.076 0.000 0.879 355 S HN 0.422 nan 8.310 nan 0.000 0.528 356 P HA 0.030 nan 4.420 nan 0.000 0.260 356 P C 0.216 177.520 177.300 0.008 0.000 1.172 356 P CA 0.699 63.800 63.100 0.002 0.000 0.760 356 P CB -0.040 31.661 31.700 0.003 0.000 0.773 357 M N 0.045 119.695 119.600 0.083 0.000 2.856 357 M HA -0.259 4.217 4.480 -0.007 0.000 0.189 357 M C 0.088 176.511 176.300 0.205 0.000 0.612 357 M CA 0.479 55.874 55.300 0.159 0.000 0.673 357 M CB -2.515 30.197 32.600 0.186 0.000 2.440 357 M HN 0.366 nan 8.290 nan 0.000 0.437 358 C N -0.302 119.084 119.300 0.143 0.000 3.038 358 C HA 0.166 4.623 4.460 -0.007 0.000 0.279 358 C C 0.986 176.161 174.990 0.308 0.000 1.276 358 C CA -0.243 58.885 59.018 0.183 0.000 1.697 358 C CB -0.159 27.579 27.740 -0.004 0.000 2.032 358 C HN 0.487 nan 8.230 nan 0.000 0.636 359 D N 1.831 122.373 120.400 0.238 0.000 2.347 359 D HA 0.072 4.708 4.640 -0.007 0.000 0.235 359 D C 1.097 177.357 176.300 -0.067 0.000 1.149 359 D CA 0.027 54.084 54.000 0.095 0.000 0.850 359 D CB 0.834 41.683 40.800 0.080 0.000 1.061 359 D HN 0.501 nan 8.370 nan 0.000 0.487 360 K N 3.259 123.347 120.400 -0.520 0.000 2.442 360 K HA -0.111 4.205 4.320 -0.007 0.000 0.198 360 K C 0.701 176.880 176.600 -0.701 0.000 1.042 360 K CA 0.890 56.442 56.287 -1.225 0.000 0.958 360 K CB 0.070 31.716 32.500 -1.423 0.000 0.766 360 K HN 0.413 nan 8.250 nan 0.000 0.474 361 H N 0.638 119.584 119.070 -0.207 0.000 2.563 361 H HA 0.181 4.733 4.556 -0.007 0.000 0.264 361 H C 0.022 175.315 175.328 -0.059 0.000 0.957 361 H CA 0.251 56.230 56.048 -0.116 0.000 1.173 361 H CB 0.434 30.152 29.762 -0.074 0.000 1.420 361 H HN 0.251 nan 8.280 nan 0.000 0.551 362 N N 0.742 119.472 118.700 0.050 0.000 2.687 362 N HA 0.331 5.067 4.740 -0.007 0.000 0.275 362 N C -0.872 174.688 175.510 0.085 0.000 1.789 362 N CA -0.008 53.083 53.050 0.067 0.000 0.806 362 N CB 1.577 40.109 38.487 0.075 0.000 1.256 362 N HN 0.087 nan 8.380 nan 0.000 0.500 363 A N 0.002 122.875 122.820 0.088 0.000 2.340 363 A HA 0.742 5.058 4.320 -0.007 0.000 0.331 363 A C 0.043 177.710 177.584 0.139 0.000 1.140 363 A CA -0.476 51.664 52.037 0.173 0.000 0.801 363 A CB 0.970 20.172 19.000 0.338 0.000 1.234 363 A HN 0.100 nan 8.150 nan 0.000 0.469 364 S N 1.780 117.563 115.700 0.137 0.000 2.062 364 S HA 0.216 4.682 4.470 -0.007 0.000 0.163 364 S C 1.141 175.804 174.600 0.105 0.000 1.612 364 S CA -0.477 57.787 58.200 0.106 0.000 1.251 364 S CB 0.544 63.797 63.200 0.088 0.000 1.174 364 S HN 0.534 nan 8.310 nan 0.000 0.428 365 V N 1.864 121.851 119.914 0.123 0.000 2.250 365 V HA -0.285 3.831 4.120 -0.007 0.000 0.250 365 V C 2.262 178.403 176.094 0.078 0.000 1.060 365 V CA 2.119 64.474 62.300 0.092 0.000 1.030 365 V CB -0.537 31.363 31.823 0.128 0.000 0.643 365 V HN 0.534 nan 8.190 nan 0.000 0.445 366 E N 0.071 120.361 120.200 0.149 0.000 2.077 366 E HA -0.178 4.168 4.350 -0.007 0.000 0.193 366 E C 2.196 178.863 176.600 0.112 0.000 0.989 366 E CA 1.201 57.735 56.400 0.223 0.000 0.800 366 E CB -0.318 29.500 29.700 0.197 0.000 0.746 366 E HN 0.590 nan 8.360 nan 0.000 0.452 367 K N 0.335 120.788 120.400 0.088 0.000 2.002 367 K HA -0.056 4.260 4.320 -0.007 0.000 0.209 367 K C 2.401 179.049 176.600 0.080 0.000 1.048 367 K CA 1.422 57.758 56.287 0.081 0.000 0.930 367 K CB -0.256 32.293 32.500 0.081 0.000 0.714 367 K HN -0.040 nan 8.250 nan 0.000 0.438 368 S N 1.196 116.936 115.700 0.067 0.000 2.374 368 S HA -0.174 4.293 4.470 -0.007 0.000 0.227 368 S C 1.964 176.603 174.600 0.065 0.000 1.037 368 S CA 1.224 59.464 58.200 0.068 0.000 1.024 368 S CB -0.194 63.024 63.200 0.031 0.000 0.861 368 S HN 0.262 nan 8.310 nan 0.000 0.456 369 Q N 0.615 120.391 119.800 -0.041 0.000 2.084 369 Q HA -0.044 4.292 4.340 -0.007 0.000 0.202 369 Q C 2.457 178.495 176.000 0.064 0.000 0.978 369 Q CA 1.009 56.770 55.803 -0.069 0.000 0.844 369 Q CB -0.849 27.513 28.738 -0.627 0.000 0.898 369 Q HN 0.464 nan 8.270 nan 0.000 0.426 370 V N 0.265 120.206 119.914 0.046 0.000 2.295 370 V HA -0.213 3.903 4.120 -0.007 0.000 0.246 370 V C 2.343 178.474 176.094 0.062 0.000 1.049 370 V CA 2.000 64.344 62.300 0.072 0.000 1.024 370 V CB -1.338 30.527 31.823 0.070 0.000 0.648 370 V HN 0.432 nan 8.190 nan 0.000 0.447 371 G N -0.738 108.140 108.800 0.130 0.000 2.421 371 G HA2 -0.318 3.638 3.960 -0.007 0.000 0.216 371 G HA3 -0.318 3.638 3.960 -0.007 0.000 0.216 371 G C 1.548 176.624 174.900 0.294 0.000 1.171 371 G CA 1.008 46.245 45.100 0.229 0.000 0.775 371 G HN 0.448 nan 8.290 nan 0.000 0.543 372 F N 1.628 121.639 119.950 0.101 0.000 2.126 372 F HA -0.051 4.471 4.527 -0.007 0.000 0.299 372 F C 2.405 178.249 175.800 0.072 0.000 1.096 372 F CA 1.010 59.059 58.000 0.083 0.000 1.255 372 F CB -0.250 38.766 39.000 0.026 0.000 0.997 372 F HN 0.134 nan 8.300 nan 0.000 0.479 373 I N -0.235 120.324 120.570 -0.018 0.000 2.233 373 I HA -0.238 3.928 4.170 -0.007 0.000 0.243 373 I C 2.054 178.133 176.117 -0.063 0.000 1.093 373 I CA 1.298 62.529 61.300 -0.114 0.000 1.380 373 I CB -0.624 37.380 38.000 0.007 0.000 1.067 373 I HN 0.015 nan 8.210 nan 0.000 0.413 374 D N 0.475 120.791 120.400 -0.140 0.000 2.117 374 D HA -0.190 4.446 4.640 -0.007 0.000 0.197 374 D C 2.005 178.141 176.300 -0.272 0.000 0.987 374 D CA 1.818 55.635 54.000 -0.306 0.000 0.829 374 D CB -0.252 40.189 40.800 -0.598 0.000 0.961 374 D HN 0.448 nan 8.370 nan 0.000 0.460 375 Y N -0.419 119.926 120.300 0.074 0.000 2.503 375 Y HA 0.216 4.762 4.550 -0.007 0.000 0.278 375 Y C 2.164 178.130 175.900 0.110 0.000 1.111 375 Y CA 0.035 58.193 58.100 0.097 0.000 1.270 375 Y CB 0.519 39.043 38.460 0.107 0.000 1.063 375 Y HN -0.103 nan 8.280 nan 0.000 0.548 376 I N -2.357 118.303 120.570 0.151 0.000 3.674 376 I HA -0.068 4.098 4.170 -0.007 0.000 0.248 376 I C 1.805 177.878 176.117 -0.074 0.000 1.134 376 I CA 0.188 61.502 61.300 0.023 0.000 1.519 376 I CB -0.314 37.618 38.000 -0.114 0.000 1.598 376 I HN -0.234 nan 8.210 nan 0.000 0.442 377 V N 1.311 121.037 119.914 -0.314 0.000 2.295 377 V HA -0.307 3.809 4.120 -0.007 0.000 0.246 377 V C 2.502 178.644 176.094 0.081 0.000 1.049 377 V CA 2.222 64.396 62.300 -0.210 0.000 1.024 377 V CB -1.018 30.500 31.823 -0.508 0.000 0.648 377 V HN 0.491 nan 8.190 nan 0.000 0.447 378 H N 0.734 119.798 119.070 -0.010 0.000 2.389 378 H HA -0.059 4.493 4.556 -0.007 0.000 0.299 378 H C -0.118 175.278 175.328 0.113 0.000 1.081 378 H CA 1.764 57.850 56.048 0.064 0.000 1.345 378 H CB -0.785 28.982 29.762 0.007 0.000 1.393 378 H HN 0.339 nan 8.280 nan 0.000 0.520 379 P HA -0.118 nan 4.420 nan 0.000 0.217 379 P C 1.875 179.268 177.300 0.155 0.000 1.151 379 P CA 0.647 63.878 63.100 0.218 0.000 0.828 379 P CB -0.039 31.794 31.700 0.221 0.000 0.788 380 L N -1.551 119.764 121.223 0.154 0.000 2.005 380 L HA -0.034 4.302 4.340 -0.007 0.000 0.207 380 L C 1.965 178.830 176.870 -0.009 0.000 1.072 380 L CA 1.823 56.709 54.840 0.078 0.000 0.744 380 L CB -1.459 40.621 42.059 0.035 0.000 0.895 380 L HN -0.057 nan 8.230 nan 0.000 0.433 381 W N 0.364 121.644 121.300 -0.033 0.000 2.425 381 W HA -0.118 4.538 4.660 -0.006 0.000 0.277 381 W C 2.647 179.143 176.519 -0.038 0.000 1.231 381 W CA 1.420 58.738 57.345 -0.045 0.000 1.248 381 W CB -0.103 29.265 29.460 -0.153 0.000 1.117 381 W HN 0.331 nan 8.180 nan 0.000 0.568 382 E N -0.372 119.872 120.200 0.074 0.000 2.106 382 E HA -0.175 4.171 4.350 -0.007 0.000 0.192 382 E C 1.793 178.450 176.600 0.093 0.000 0.984 382 E CA 1.812 58.230 56.400 0.030 0.000 0.806 382 E CB -0.101 29.607 29.700 0.013 0.000 0.750 382 E HN 0.092 nan 8.360 nan 0.000 0.458 383 T N 0.670 115.282 114.554 0.098 0.000 2.821 383 T HA -0.157 4.189 4.350 -0.007 0.000 0.267 383 T C 1.220 175.967 174.700 0.078 0.000 1.046 383 T CA 1.017 63.162 62.100 0.075 0.000 1.139 383 T CB -0.364 68.545 68.868 0.069 0.000 0.871 383 T HN 0.430 nan 8.240 nan 0.000 0.454 384 W N 2.024 123.280 121.300 -0.074 0.000 2.418 384 W HA 0.009 4.665 4.660 -0.007 0.000 0.292 384 W C 2.420 178.924 176.519 -0.025 0.000 1.213 384 W CA 0.955 58.238 57.345 -0.102 0.000 1.283 384 W CB -0.440 28.857 29.460 -0.272 0.000 1.119 384 W HN 0.295 nan 8.180 nan 0.000 0.542 385 A N 0.787 123.718 122.820 0.185 0.000 1.908 385 A HA -0.262 4.054 4.320 -0.007 0.000 0.218 385 A C 1.597 179.194 177.584 0.022 0.000 1.181 385 A CA 2.320 54.416 52.037 0.099 0.000 0.627 385 A CB -1.074 17.992 19.000 0.110 0.000 0.818 385 A HN 0.255 nan 8.150 nan 0.000 0.445 386 D N -0.791 119.627 120.400 0.029 0.000 2.117 386 D HA -0.107 4.529 4.640 -0.007 0.000 0.197 386 D C 1.805 178.059 176.300 -0.076 0.000 0.987 386 D CA 1.083 55.096 54.000 0.021 0.000 0.829 386 D CB -0.239 40.563 40.800 0.003 0.000 0.961 386 D HN 0.314 nan 8.370 nan 0.000 0.460 387 L N 0.436 121.534 121.223 -0.209 0.000 2.012 387 L HA -0.114 4.222 4.340 -0.007 0.000 0.210 387 L C 1.759 178.425 176.870 -0.340 0.000 1.073 387 L CA 1.465 56.106 54.840 -0.330 0.000 0.748 387 L CB -0.288 41.431 42.059 -0.566 0.000 0.891 387 L HN 0.137 nan 8.230 nan 0.000 0.431 388 V N -3.257 116.412 119.914 -0.408 0.000 3.271 388 V HA 0.201 4.317 4.120 -0.007 0.000 0.327 388 V C 0.979 177.008 176.094 -0.109 0.000 1.389 388 V CA -0.670 61.464 62.300 -0.277 0.000 1.156 388 V CB -1.436 30.185 31.823 -0.337 0.000 1.103 388 V HN 0.383 nan 8.190 nan 0.000 0.453 389 H N 4.106 123.089 119.070 -0.146 0.000 3.115 389 H HA 0.123 4.675 4.556 -0.007 0.000 0.324 389 H C -1.510 173.776 175.328 -0.070 0.000 1.007 389 H CA -0.151 55.846 56.048 -0.085 0.000 1.385 389 H CB 1.820 31.540 29.762 -0.070 0.000 1.351 389 H HN 0.326 nan 8.280 nan 0.000 0.592 390 P HA 0.043 nan 4.420 nan 0.000 0.262 390 P C 0.373 177.487 177.300 -0.310 0.000 1.304 390 P CA -0.009 62.746 63.100 -0.575 0.000 0.859 390 P CB 0.428 31.936 31.700 -0.320 0.000 1.310 391 D N 1.970 122.275 120.400 -0.159 0.000 2.191 391 D HA -0.180 4.456 4.640 -0.007 0.000 0.195 391 D C 1.641 177.880 176.300 -0.102 0.000 1.003 391 D CA 1.947 55.886 54.000 -0.101 0.000 0.867 391 D CB -0.455 40.311 40.800 -0.055 0.000 0.926 391 D HN 0.240 nan 8.370 nan 0.000 0.450 392 A N -0.251 122.513 122.820 -0.094 0.000 2.507 392 A HA 0.153 4.469 4.320 -0.007 0.000 0.270 392 A C 1.625 179.136 177.584 -0.122 0.000 1.318 392 A CA -0.152 51.846 52.037 -0.064 0.000 0.924 392 A CB 0.150 19.242 19.000 0.155 0.000 1.061 392 A HN -0.028 nan 8.150 nan 0.000 0.516 393 Q N 1.154 120.850 119.800 -0.173 0.000 2.061 393 Q HA -0.195 4.141 4.340 -0.007 0.000 0.204 393 Q C 1.231 177.156 176.000 -0.126 0.000 0.984 393 Q CA 2.434 58.143 55.803 -0.156 0.000 0.846 393 Q CB -0.233 28.397 28.738 -0.181 0.000 0.902 393 Q HN 0.654 nan 8.270 nan 0.000 0.421 394 D N -0.320 119.998 120.400 -0.136 0.000 2.104 394 D HA -0.167 4.469 4.640 -0.007 0.000 0.194 394 D C 1.985 178.183 176.300 -0.171 0.000 0.994 394 D CA 1.557 55.481 54.000 -0.125 0.000 0.830 394 D CB -0.147 40.582 40.800 -0.117 0.000 0.959 394 D HN 0.369 nan 8.370 nan 0.000 0.452 395 I N 0.616 121.015 120.570 -0.285 0.000 2.208 395 I HA -0.259 3.907 4.170 -0.007 0.000 0.245 395 I C 2.460 178.382 176.117 -0.324 0.000 1.097 395 I CA 0.523 61.565 61.300 -0.430 0.000 1.363 395 I CB -0.123 37.432 38.000 -0.743 0.000 1.051 395 I HN 0.007 nan 8.210 nan 0.000 0.413 396 L N 0.769 121.863 121.223 -0.215 0.000 2.056 396 L HA -0.210 4.126 4.340 -0.007 0.000 0.207 396 L C 1.954 178.777 176.870 -0.079 0.000 1.078 396 L CA 1.952 56.704 54.840 -0.147 0.000 0.749 396 L CB -0.805 41.210 42.059 -0.074 0.000 0.901 396 L HN 0.170 nan 8.230 nan 0.000 0.433 397 D N -1.101 119.262 120.400 -0.062 0.000 2.123 397 D HA -0.175 4.461 4.640 -0.007 0.000 0.196 397 D C 2.035 178.330 176.300 -0.007 0.000 0.992 397 D CA 1.884 55.875 54.000 -0.016 0.000 0.833 397 D CB -0.281 40.507 40.800 -0.020 0.000 0.954 397 D HN 0.346 nan 8.370 nan 0.000 0.455 398 T N 1.230 115.760 114.554 -0.040 0.000 2.788 398 T HA -0.126 4.220 4.350 -0.007 0.000 0.268 398 T C 1.907 176.604 174.700 -0.005 0.000 1.044 398 T CA 0.476 62.567 62.100 -0.014 0.000 1.139 398 T CB -0.290 68.566 68.868 -0.020 0.000 0.867 398 T HN 0.037 nan 8.240 nan 0.000 0.454 399 L N 1.559 122.740 121.223 -0.070 0.000 2.017 399 L HA -0.068 4.268 4.340 -0.007 0.000 0.208 399 L C 2.241 179.157 176.870 0.076 0.000 1.073 399 L CA 1.866 56.668 54.840 -0.063 0.000 0.745 399 L CB -0.698 41.261 42.059 -0.166 0.000 0.894 399 L HN 0.241 nan 8.230 nan 0.000 0.432 400 E N -0.578 119.686 120.200 0.106 0.000 2.110 400 E HA -0.222 4.124 4.350 -0.007 0.000 0.193 400 E C 1.775 178.456 176.600 0.135 0.000 0.988 400 E CA 1.383 57.869 56.400 0.143 0.000 0.804 400 E CB -0.153 29.630 29.700 0.138 0.000 0.745 400 E HN 0.571 nan 8.360 nan 0.000 0.458 401 D N 0.399 120.871 120.400 0.120 0.000 2.117 401 D HA -0.113 4.523 4.640 -0.007 0.000 0.197 401 D C 1.557 177.991 176.300 0.222 0.000 0.987 401 D CA 0.771 54.855 54.000 0.140 0.000 0.829 401 D CB -0.204 40.656 40.800 0.100 0.000 0.961 401 D HN 0.060 nan 8.370 nan 0.000 0.460 402 N N 0.344 119.189 118.700 0.243 0.000 2.309 402 N HA -0.107 4.629 4.740 -0.007 0.000 0.182 402 N C 1.712 177.547 175.510 0.542 0.000 1.018 402 N CA 0.338 53.632 53.050 0.407 0.000 0.876 402 N CB -0.028 38.745 38.487 0.478 0.000 0.972 402 N HN 0.106 nan 8.380 nan 0.000 0.434 403 R N 1.695 122.415 120.500 0.367 0.000 2.062 403 R HA -0.093 4.243 4.340 -0.007 0.000 0.231 403 R C 1.783 178.249 176.300 0.277 0.000 1.136 403 R CA 1.296 57.583 56.100 0.312 0.000 0.948 403 R CB -0.380 30.026 30.300 0.177 0.000 0.845 403 R HN 0.117 nan 8.270 nan 0.000 0.430 404 E N -0.169 120.159 120.200 0.214 0.000 2.058 404 E HA -0.209 4.137 4.350 -0.007 0.000 0.194 404 E C 1.790 178.489 176.600 0.165 0.000 0.997 404 E CA 1.832 58.323 56.400 0.151 0.000 0.801 404 E CB -0.729 29.045 29.700 0.122 0.000 0.746 404 E HN 0.404 nan 8.360 nan 0.000 0.450 405 W N -0.115 121.228 121.300 0.072 0.000 2.317 405 W HA -0.294 4.362 4.660 -0.007 0.000 0.318 405 W C 1.900 178.407 176.519 -0.021 0.000 1.227 405 W CA 2.364 59.710 57.345 0.002 0.000 1.269 405 W CB -0.820 28.618 29.460 -0.037 0.000 1.155 405 W HN 0.178 nan 8.180 nan 0.000 0.484 406 Y N 0.619 121.069 120.300 0.251 0.000 2.224 406 Y HA -0.310 4.236 4.550 -0.006 0.000 0.289 406 Y C 2.720 178.552 175.900 -0.113 0.000 1.146 406 Y CA 2.372 60.491 58.100 0.032 0.000 1.182 406 Y CB -1.174 37.424 38.460 0.230 0.000 0.983 406 Y HN 0.124 nan 8.280 nan 0.000 0.524 407 Q N 0.454 120.322 119.800 0.113 0.000 2.030 407 Q HA -0.198 4.138 4.340 -0.007 0.000 0.204 407 Q C 2.323 178.283 176.000 -0.067 0.000 0.986 407 Q CA 2.613 58.437 55.803 0.035 0.000 0.843 407 Q CB -0.572 28.192 28.738 0.043 0.000 0.904 407 Q HN 0.400 nan 8.270 nan 0.000 0.420 408 S N -1.803 113.812 115.700 -0.141 0.000 2.547 408 S HA -0.070 4.396 4.470 -0.007 0.000 0.235 408 S C 1.515 175.938 174.600 -0.295 0.000 0.980 408 S CA 1.142 59.226 58.200 -0.193 0.000 0.941 408 S CB -0.350 62.730 63.200 -0.201 0.000 0.763 408 S HN 0.437 nan 8.310 nan 0.000 0.532 409 T N 1.876 116.194 114.554 -0.394 0.000 3.051 409 T HA 0.340 4.686 4.350 -0.007 0.000 0.255 409 T C 0.660 175.240 174.700 -0.200 0.000 1.085 409 T CA -0.143 61.693 62.100 -0.439 0.000 1.109 409 T CB -0.323 68.098 68.868 -0.745 0.000 0.921 409 T HN 0.429 nan 8.240 nan 0.000 0.488 410 I N 4.794 125.299 120.570 -0.108 0.000 2.752 410 I HA 0.041 4.207 4.170 -0.007 0.000 0.286 410 I C -1.860 174.232 176.117 -0.041 0.000 1.180 410 I CA -1.309 59.970 61.300 -0.035 0.000 1.404 410 I CB 0.048 38.047 38.000 -0.001 0.000 1.389 410 I HN 0.012 nan 8.210 nan 0.000 0.549 411 P HA 0.112 nan 4.420 nan 0.000 0.276 411 P C -0.870 176.424 177.300 -0.010 0.000 1.253 411 P CA -0.137 62.949 63.100 -0.023 0.000 0.766 411 P CB 0.785 32.477 31.700 -0.013 0.000 0.845 412 Q N 0.000 119.792 119.800 -0.014 0.000 2.315 412 Q HA 0.000 4.336 4.340 -0.007 0.000 0.214 412 Q CA 0.000 55.800 55.803 -0.006 0.000 1.022 412 Q CB 0.000 28.733 28.738 -0.008 0.000 1.108 412 Q HN 0.000 nan 8.270 nan 0.000 0.481