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 2fm0_1_D 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 0.000 176.080 176.117 -0.061 0.000 1.063 79 I CA 0.000 61.273 61.300 -0.046 0.000 1.566 79 I CB 0.000 37.980 38.000 -0.034 0.000 1.214 80 P HA 0.203 nan 4.420 nan 0.000 0.272 80 P C 0.727 177.944 177.300 -0.137 0.000 1.223 80 P CA -0.209 62.837 63.100 -0.089 0.000 0.784 80 P CB 1.084 32.749 31.700 -0.059 0.000 0.923 81 R N 0.484 120.834 120.500 -0.249 0.000 2.139 81 R HA -0.120 4.270 4.340 0.083 0.000 0.243 81 R C 0.432 176.421 176.300 -0.518 0.000 1.145 81 R CA 1.413 57.229 56.100 -0.474 0.000 0.976 81 R CB -0.212 29.604 30.300 -0.807 0.000 0.866 81 R HN 0.432 nan 8.270 nan 0.000 0.449 82 F N -1.052 118.940 119.950 0.069 0.000 2.735 82 F HA 0.390 4.966 4.527 0.082 0.000 0.304 82 F C 1.223 177.015 175.800 -0.015 0.000 1.119 82 F CA 0.006 58.077 58.000 0.118 0.000 1.280 82 F CB 1.067 40.108 39.000 0.068 0.000 0.994 82 F HN 0.205 nan 8.300 nan 0.000 0.520 83 G N 0.364 109.102 108.800 -0.102 0.000 2.184 83 G HA2 -0.246 3.764 3.960 0.083 0.000 0.264 83 G HA3 -0.246 3.764 3.960 0.083 0.000 0.264 83 G C -0.118 174.726 174.900 -0.094 0.000 0.975 83 G CA 0.385 45.322 45.100 -0.273 0.000 0.642 83 G HN 0.258 nan 8.290 nan 0.000 0.536 84 V N 0.314 120.232 119.914 0.006 0.000 2.808 84 V HA 0.428 4.598 4.120 0.083 0.000 0.308 84 V C 0.179 176.299 176.094 0.044 0.000 1.099 84 V CA -1.337 60.974 62.300 0.020 0.000 0.920 84 V CB 1.992 33.836 31.823 0.034 0.000 1.014 84 V HN 0.309 nan 8.190 nan 0.000 0.425 85 K N 1.821 122.232 120.400 0.019 0.000 2.401 85 K HA 0.545 4.915 4.320 0.083 0.000 0.278 85 K C -0.176 176.448 176.600 0.041 0.000 1.018 85 K CA 0.163 56.463 56.287 0.022 0.000 0.981 85 K CB 1.018 33.521 32.500 0.006 0.000 0.933 85 K HN 0.741 nan 8.250 nan 0.000 0.477 86 T N 1.010 115.596 114.554 0.053 0.000 3.933 86 T HA 0.035 4.435 4.350 0.083 0.000 0.379 86 T C 0.425 175.161 174.700 0.060 0.000 1.232 86 T CA -0.743 61.393 62.100 0.059 0.000 1.122 86 T CB 0.660 69.581 68.868 0.087 0.000 1.239 86 T HN 0.739 nan 8.240 nan 0.000 0.475 87 E N 2.927 123.151 120.200 0.039 0.000 2.208 87 E HA -0.058 4.342 4.350 0.083 0.000 0.193 87 E C 0.864 177.490 176.600 0.043 0.000 0.988 87 E CA 0.411 56.831 56.400 0.034 0.000 0.828 87 E CB 0.115 29.828 29.700 0.021 0.000 0.763 87 E HN 0.512 nan 8.360 nan 0.000 0.478 88 Q N 1.098 120.924 119.800 0.044 0.000 2.291 88 Q HA 0.007 4.397 4.340 0.083 0.000 0.211 88 Q C 1.146 177.189 176.000 0.072 0.000 0.925 88 Q CA 0.230 56.059 55.803 0.042 0.000 0.949 88 Q CB 0.325 29.078 28.738 0.024 0.000 1.015 88 Q HN 0.503 nan 8.270 nan 0.000 0.477 89 E N 0.886 121.153 120.200 0.111 0.000 2.171 89 E HA -0.217 4.183 4.350 0.083 0.000 0.197 89 E C 0.688 177.423 176.600 0.225 0.000 0.997 89 E CA 1.137 57.667 56.400 0.218 0.000 0.810 89 E CB 0.415 30.232 29.700 0.193 0.000 0.738 89 E HN 0.371 nan 8.360 nan 0.000 0.467 90 D N -0.177 120.299 120.400 0.128 0.000 2.078 90 D HA -0.153 4.536 4.640 0.083 0.000 0.193 90 D C 2.102 178.448 176.300 0.077 0.000 0.990 90 D CA 1.399 55.461 54.000 0.104 0.000 0.827 90 D CB -0.272 40.566 40.800 0.064 0.000 0.975 90 D HN 0.148 nan 8.370 nan 0.000 0.451 91 V N 1.620 121.562 119.914 0.047 0.000 2.343 91 V HA -0.215 3.955 4.120 0.083 0.000 0.247 91 V C 2.521 178.607 176.094 -0.013 0.000 1.051 91 V CA 1.055 63.366 62.300 0.019 0.000 1.036 91 V CB -0.546 31.283 31.823 0.011 0.000 0.654 91 V HN 0.104 nan 8.190 nan 0.000 0.451 92 L N 1.256 122.462 121.223 -0.028 0.000 2.046 92 L HA -0.075 4.315 4.340 0.083 0.000 0.208 92 L C 2.458 179.141 176.870 -0.311 0.000 1.077 92 L CA 2.370 57.117 54.840 -0.155 0.000 0.747 92 L CB -1.138 40.831 42.059 -0.149 0.000 0.896 92 L HN 0.208 nan 8.230 nan 0.000 0.432 93 A N -0.428 122.304 122.820 -0.148 0.000 1.908 93 A HA -0.246 4.124 4.320 0.083 0.000 0.218 93 A C 2.313 179.878 177.584 -0.031 0.000 1.181 93 A CA 2.072 54.093 52.037 -0.026 0.000 0.627 93 A CB -0.534 18.718 19.000 0.419 0.000 0.818 93 A HN 0.552 nan 8.150 nan 0.000 0.445 94 K N -0.502 119.897 120.400 -0.001 0.000 2.026 94 K HA -0.142 4.228 4.320 0.083 0.000 0.208 94 K C 1.972 178.555 176.600 -0.029 0.000 1.048 94 K CA 1.387 57.676 56.287 0.003 0.000 0.929 94 K CB -0.178 32.333 32.500 0.019 0.000 0.713 94 K HN 0.384 nan 8.250 nan 0.000 0.439 95 E N 1.101 121.270 120.200 -0.052 0.000 2.077 95 E HA -0.151 4.249 4.350 0.083 0.000 0.193 95 E C 2.021 178.557 176.600 -0.107 0.000 0.989 95 E CA 1.008 57.374 56.400 -0.056 0.000 0.800 95 E CB -0.211 29.463 29.700 -0.043 0.000 0.746 95 E HN 0.321 nan 8.360 nan 0.000 0.452 96 L N 0.931 122.056 121.223 -0.163 0.000 2.456 96 L HA -0.119 4.271 4.340 0.083 0.000 0.224 96 L C 2.100 178.926 176.870 -0.074 0.000 1.148 96 L CA 0.598 55.341 54.840 -0.162 0.000 0.825 96 L CB -0.266 41.614 42.059 -0.298 0.000 0.937 96 L HN 0.088 nan 8.230 nan 0.000 0.450 97 E N -0.009 120.163 120.200 -0.047 0.000 2.268 97 E HA -0.179 4.220 4.350 0.083 0.000 0.195 97 E C 0.730 177.321 176.600 -0.015 0.000 0.995 97 E CA 0.744 57.139 56.400 -0.009 0.000 0.836 97 E CB 0.084 29.786 29.700 0.002 0.000 0.763 97 E HN 0.480 nan 8.360 nan 0.000 0.491 98 D N 0.334 120.704 120.400 -0.050 0.000 2.319 98 D HA -0.040 4.649 4.640 0.083 0.000 0.230 98 D C 1.507 177.791 176.300 -0.026 0.000 1.094 98 D CA 0.066 54.032 54.000 -0.057 0.000 0.856 98 D CB 0.540 41.254 40.800 -0.143 0.000 0.915 98 D HN -0.003 nan 8.370 nan 0.000 0.517 99 V N 1.304 121.214 119.914 -0.006 0.000 2.568 99 V HA -0.225 3.945 4.120 0.083 0.000 0.253 99 V C 1.173 177.359 176.094 0.153 0.000 1.072 99 V CA 1.570 63.887 62.300 0.028 0.000 1.084 99 V CB -0.169 31.649 31.823 -0.007 0.000 0.676 99 V HN 0.178 nan 8.190 nan 0.000 0.469 100 N N 0.072 118.863 118.700 0.152 0.000 2.322 100 N HA 0.102 4.892 4.740 0.083 0.000 0.194 100 N C 0.150 175.732 175.510 0.120 0.000 1.126 100 N CA 0.261 53.416 53.050 0.174 0.000 0.845 100 N CB 0.200 38.765 38.487 0.129 0.000 0.976 100 N HN 0.575 nan 8.380 nan 0.000 0.475 101 K N -0.189 120.271 120.400 0.099 0.000 2.164 101 K HA 0.191 4.561 4.320 0.083 0.000 0.258 101 K C -0.509 176.183 176.600 0.155 0.000 0.951 101 K CA -0.709 55.643 56.287 0.109 0.000 0.844 101 K CB 1.879 34.406 32.500 0.044 0.000 1.099 101 K HN 0.059 nan 8.250 nan 0.000 0.435 102 W N 2.181 123.467 121.300 -0.024 0.000 2.368 102 W HA 0.129 4.840 4.660 0.084 0.000 0.316 102 W C 0.382 176.880 176.519 -0.036 0.000 1.375 102 W CA 1.223 58.550 57.345 -0.031 0.000 1.261 102 W CB 0.705 30.140 29.460 -0.042 0.000 1.298 102 W HN 0.978 nan 8.180 nan 0.000 0.539 103 G N 4.352 113.024 108.800 -0.212 0.000 2.143 103 G HA2 -0.276 3.734 3.960 0.083 0.000 0.175 103 G HA3 -0.276 3.734 3.960 0.083 0.000 0.175 103 G C -0.484 174.344 174.900 -0.121 0.000 1.004 103 G CA -0.257 44.771 45.100 -0.121 0.000 0.671 103 G HN 0.600 nan 8.290 nan 0.000 0.512 104 L N 1.224 122.352 121.223 -0.158 0.000 2.529 104 L HA 0.355 4.745 4.340 0.083 0.000 0.287 104 L C 0.948 177.755 176.870 -0.105 0.000 1.241 104 L CA 0.331 55.060 54.840 -0.185 0.000 0.857 104 L CB 0.006 41.982 42.059 -0.138 0.000 1.113 104 L HN 0.345 nan 8.230 nan 0.000 0.504 105 H N 4.163 123.195 119.070 -0.064 0.000 2.970 105 H HA 0.053 4.659 4.556 0.083 0.000 0.226 105 H C 1.282 176.553 175.328 -0.096 0.000 1.909 105 H CA -0.019 55.997 56.048 -0.053 0.000 1.388 105 H CB 0.347 30.087 29.762 -0.037 0.000 1.773 105 H HN 0.642 nan 8.280 nan 0.000 0.559 106 V N 1.274 121.144 119.914 -0.073 0.000 2.392 106 V HA -0.310 3.860 4.120 0.083 0.000 0.249 106 V C 1.473 177.399 176.094 -0.279 0.000 1.059 106 V CA 1.838 64.006 62.300 -0.219 0.000 1.051 106 V CB -0.473 31.164 31.823 -0.310 0.000 0.658 106 V HN 0.530 nan 8.190 nan 0.000 0.455 107 F N 0.366 120.250 119.950 -0.111 0.000 2.186 107 F HA -0.012 4.564 4.527 0.082 0.000 0.299 107 F C 2.526 178.257 175.800 -0.115 0.000 1.090 107 F CA 1.822 59.725 58.000 -0.161 0.000 1.307 107 F CB -0.727 38.127 39.000 -0.244 0.000 1.019 107 F HN 0.133 nan 8.300 nan 0.000 0.489 108 R N 1.093 121.642 120.500 0.081 0.000 2.081 108 R HA -0.092 4.298 4.340 0.083 0.000 0.235 108 R C 2.008 178.303 176.300 -0.007 0.000 1.131 108 R CA 1.512 57.624 56.100 0.020 0.000 0.960 108 R CB -1.031 29.274 30.300 0.009 0.000 0.856 108 R HN 0.328 nan 8.270 nan 0.000 0.436 109 I N 0.324 120.879 120.570 -0.025 0.000 2.286 109 I HA -0.237 3.983 4.170 0.083 0.000 0.248 109 I C 2.203 178.281 176.117 -0.066 0.000 1.115 109 I CA 1.276 62.535 61.300 -0.067 0.000 1.392 109 I CB -0.368 37.573 38.000 -0.098 0.000 1.065 109 I HN 0.299 nan 8.210 nan 0.000 0.418 110 A N 0.587 123.371 122.820 -0.061 0.000 1.902 110 A HA -0.217 4.153 4.320 0.083 0.000 0.217 110 A C 2.194 179.763 177.584 -0.026 0.000 1.181 110 A CA 1.669 53.676 52.037 -0.050 0.000 0.623 110 A CB -0.493 18.483 19.000 -0.041 0.000 0.818 110 A HN 0.474 nan 8.150 nan 0.000 0.443 111 E N -0.012 120.180 120.200 -0.014 0.000 2.046 111 E HA -0.094 4.305 4.350 0.083 0.000 0.190 111 E C 1.919 178.508 176.600 -0.018 0.000 0.982 111 E CA 1.089 57.480 56.400 -0.014 0.000 0.800 111 E CB -0.347 29.344 29.700 -0.014 0.000 0.756 111 E HN 0.612 nan 8.360 nan 0.000 0.449 112 L N 1.354 122.562 121.223 -0.024 0.000 2.191 112 L HA -0.106 4.284 4.340 0.083 0.000 0.212 112 L C 2.434 179.293 176.870 -0.018 0.000 1.103 112 L CA 1.136 55.962 54.840 -0.023 0.000 0.769 112 L CB -0.382 41.656 42.059 -0.035 0.000 0.908 112 L HN 0.158 nan 8.230 nan 0.000 0.438 113 S N -0.786 114.897 115.700 -0.028 0.000 2.575 113 S HA 0.210 4.730 4.470 0.083 0.000 0.215 113 S C 1.316 175.911 174.600 -0.008 0.000 0.966 113 S CA 0.202 58.392 58.200 -0.016 0.000 0.911 113 S CB 0.300 63.479 63.200 -0.035 0.000 0.780 113 S HN 0.485 nan 8.310 nan 0.000 0.514 114 G N 2.131 110.925 108.800 -0.010 0.000 2.289 114 G HA2 -0.315 3.695 3.960 0.083 0.000 0.280 114 G HA3 -0.315 3.695 3.960 0.083 0.000 0.280 114 G C 0.158 175.051 174.900 -0.013 0.000 1.089 114 G CA 0.034 45.129 45.100 -0.009 0.000 0.939 114 G HN 1.022 nan 8.290 nan 0.000 0.499 115 N N -1.228 117.462 118.700 -0.017 0.000 2.740 115 N HA -0.197 4.592 4.740 0.083 0.000 0.248 115 N C 0.824 176.317 175.510 -0.028 0.000 1.062 115 N CA 1.654 54.692 53.050 -0.020 0.000 0.704 115 N CB -0.495 37.986 38.487 -0.011 0.000 0.968 115 N HN 0.767 nan 8.380 nan 0.000 0.547 116 R N -0.414 120.066 120.500 -0.034 0.000 2.776 116 R HA 0.195 4.585 4.340 0.083 0.000 0.391 116 R C -1.714 174.553 176.300 -0.055 0.000 1.116 116 R CA -0.739 55.338 56.100 -0.039 0.000 1.056 116 R CB 0.777 31.062 30.300 -0.024 0.000 1.369 116 R HN 0.354 nan 8.270 nan 0.000 0.590 117 P HA -0.180 nan 4.420 nan 0.000 0.216 117 P C 1.407 178.645 177.300 -0.103 0.000 1.150 117 P CA 0.777 63.818 63.100 -0.098 0.000 0.837 117 P CB 0.355 31.981 31.700 -0.124 0.000 0.786 118 L N 0.060 121.210 121.223 -0.120 0.000 2.017 118 L HA -0.083 4.307 4.340 0.083 0.000 0.208 118 L C 2.323 179.150 176.870 -0.072 0.000 1.073 118 L CA 2.290 57.055 54.840 -0.125 0.000 0.745 118 L CB -1.755 40.200 42.059 -0.173 0.000 0.894 118 L HN -0.076 nan 8.230 nan 0.000 0.432 119 T N -0.538 113.982 114.554 -0.058 0.000 2.674 119 T HA -0.174 4.226 4.350 0.083 0.000 0.265 119 T C 1.949 176.656 174.700 0.012 0.000 1.039 119 T CA 2.182 64.262 62.100 -0.034 0.000 1.150 119 T CB -0.633 68.210 68.868 -0.041 0.000 0.864 119 T HN 0.398 nan 8.240 nan 0.000 0.427 120 V N 0.273 120.195 119.914 0.013 0.000 2.358 120 V HA -0.062 4.107 4.120 0.083 0.000 0.246 120 V C 2.284 178.411 176.094 0.056 0.000 1.047 120 V CA 1.393 63.733 62.300 0.067 0.000 1.035 120 V CB -1.065 30.764 31.823 0.010 0.000 0.658 120 V HN 0.463 nan 8.190 nan 0.000 0.452 121 I N -0.715 119.847 120.570 -0.014 0.000 2.252 121 I HA -0.161 4.059 4.170 0.083 0.000 0.245 121 I C 2.884 179.004 176.117 0.005 0.000 1.102 121 I CA 1.760 63.039 61.300 -0.034 0.000 1.385 121 I CB -0.289 37.665 38.000 -0.076 0.000 1.064 121 I HN 0.267 nan 8.210 nan 0.000 0.414 122 M N -0.291 119.324 119.600 0.026 0.000 2.117 122 M HA -0.241 4.289 4.480 0.083 0.000 0.262 122 M C 2.464 178.830 176.300 0.110 0.000 1.065 122 M CA 1.872 57.214 55.300 0.071 0.000 1.114 122 M CB -1.388 31.203 32.600 -0.014 0.000 1.361 122 M HN 0.287 nan 8.290 nan 0.000 0.408 123 H N 0.316 119.375 119.070 -0.019 0.000 2.319 123 H HA -0.100 4.506 4.556 0.083 0.000 0.299 123 H C 1.772 177.169 175.328 0.115 0.000 1.092 123 H CA 2.601 58.662 56.048 0.021 0.000 1.302 123 H CB -0.265 29.514 29.762 0.029 0.000 1.373 123 H HN 0.258 nan 8.280 nan 0.000 0.497 124 T N 0.668 115.239 114.554 0.028 0.000 2.684 124 T HA -0.139 4.261 4.350 0.083 0.000 0.267 124 T C 2.259 176.931 174.700 -0.047 0.000 1.036 124 T CA 1.722 63.805 62.100 -0.028 0.000 1.148 124 T CB -0.323 68.552 68.868 0.011 0.000 0.863 124 T HN 0.297 nan 8.240 nan 0.000 0.436 125 I N -0.089 120.461 120.570 -0.033 0.000 2.226 125 I HA -0.124 4.096 4.170 0.083 0.000 0.245 125 I C 2.013 178.168 176.117 0.064 0.000 1.100 125 I CA 1.228 62.462 61.300 -0.111 0.000 1.374 125 I CB -0.323 37.563 38.000 -0.190 0.000 1.057 125 I HN 0.143 nan 8.210 nan 0.000 0.413 126 F N 0.922 120.836 119.950 -0.059 0.000 2.134 126 F HA -0.210 4.368 4.527 0.085 0.000 0.299 126 F C 2.724 178.503 175.800 -0.034 0.000 1.097 126 F CA 1.266 59.267 58.000 0.001 0.000 1.264 126 F CB -0.638 38.389 39.000 0.045 0.000 1.001 126 F HN 0.078 nan 8.300 nan 0.000 0.479 127 Q N -0.006 119.825 119.800 0.052 0.000 2.050 127 Q HA -0.220 4.170 4.340 0.083 0.000 0.202 127 Q C 2.202 178.204 176.000 0.003 0.000 0.980 127 Q CA 1.526 57.311 55.803 -0.029 0.000 0.840 127 Q CB -0.628 28.013 28.738 -0.162 0.000 0.898 127 Q HN 0.365 nan 8.270 nan 0.000 0.424 128 E N 0.942 121.144 120.200 0.003 0.000 2.085 128 E HA -0.137 4.263 4.350 0.083 0.000 0.194 128 E C 1.489 178.117 176.600 0.047 0.000 0.994 128 E CA 1.195 57.613 56.400 0.029 0.000 0.801 128 E CB 0.055 29.773 29.700 0.031 0.000 0.743 128 E HN 0.172 nan 8.360 nan 0.000 0.453 129 R N -0.083 120.439 120.500 0.037 0.000 2.317 129 R HA 0.039 4.429 4.340 0.083 0.000 0.208 129 R C 0.028 176.331 176.300 0.005 0.000 0.914 129 R CA 0.611 56.729 56.100 0.031 0.000 1.060 129 R CB 0.193 30.502 30.300 0.015 0.000 1.015 129 R HN 0.083 nan 8.270 nan 0.000 0.498 130 D N 0.139 120.546 120.400 0.013 0.000 2.837 130 D HA -0.185 4.505 4.640 0.083 0.000 0.230 130 D C 0.444 176.748 176.300 0.007 0.000 1.152 130 D CA 0.471 54.477 54.000 0.011 0.000 0.736 130 D CB -1.007 39.790 40.800 -0.006 0.000 1.084 130 D HN 0.262 nan 8.370 nan 0.000 0.429 131 L N -0.741 120.494 121.223 0.020 0.000 2.217 131 L HA -0.089 4.301 4.340 0.083 0.000 0.211 131 L C 2.361 179.365 176.870 0.223 0.000 1.107 131 L CA 0.482 55.366 54.840 0.074 0.000 0.783 131 L CB -0.208 41.729 42.059 -0.204 0.000 0.919 131 L HN 0.194 nan 8.230 nan 0.000 0.442 132 L N -0.321 121.040 121.223 0.230 0.000 2.027 132 L HA -0.196 4.193 4.340 0.083 0.000 0.206 132 L C 2.558 179.509 176.870 0.135 0.000 1.074 132 L CA 1.692 56.670 54.840 0.230 0.000 0.745 132 L CB -0.535 41.643 42.059 0.197 0.000 0.898 132 L HN 0.104 nan 8.230 nan 0.000 0.433 133 K N -0.994 119.447 120.400 0.068 0.000 2.031 133 K HA -0.077 4.292 4.320 0.083 0.000 0.205 133 K C 2.106 178.679 176.600 -0.045 0.000 1.049 133 K CA 1.681 57.978 56.287 0.017 0.000 0.939 133 K CB -0.442 32.057 32.500 -0.001 0.000 0.717 133 K HN 0.254 nan 8.250 nan 0.000 0.438 134 T N 0.829 115.304 114.554 -0.131 0.000 2.720 134 T HA -0.122 4.278 4.350 0.083 0.000 0.268 134 T C 1.022 175.412 174.700 -0.516 0.000 1.037 134 T CA 1.347 63.221 62.100 -0.376 0.000 1.144 134 T CB -0.136 68.385 68.868 -0.578 0.000 0.864 134 T HN 0.081 nan 8.240 nan 0.000 0.444 135 F N 0.771 120.755 119.950 0.055 0.000 2.647 135 F HA 0.411 4.989 4.527 0.085 0.000 0.300 135 F C 0.692 176.537 175.800 0.074 0.000 1.106 135 F CA -0.887 57.157 58.000 0.074 0.000 1.313 135 F CB -0.271 38.795 39.000 0.110 0.000 1.007 135 F HN -0.092 nan 8.300 nan 0.000 0.536 136 K N 1.186 121.677 120.400 0.152 0.000 3.278 136 K HA -0.211 4.159 4.320 0.083 0.000 0.270 136 K C -0.439 176.238 176.600 0.128 0.000 0.955 136 K CA 0.360 56.715 56.287 0.113 0.000 0.723 136 K CB -1.726 30.827 32.500 0.088 0.000 1.382 136 K HN 0.352 nan 8.250 nan 0.000 0.461 137 I N 2.231 122.893 120.570 0.153 0.000 2.312 137 I HA 0.167 4.387 4.170 0.083 0.000 0.291 137 I C -1.578 174.592 176.117 0.088 0.000 1.031 137 I CA -2.332 59.040 61.300 0.120 0.000 1.293 137 I CB 0.606 38.706 38.000 0.168 0.000 1.403 137 I HN -0.053 nan 8.210 nan 0.000 0.484 138 P HA -0.041 nan 4.420 nan 0.000 0.268 138 P C 0.860 178.187 177.300 0.046 0.000 1.204 138 P CA 0.056 63.184 63.100 0.045 0.000 0.768 138 P CB 1.606 33.323 31.700 0.028 0.000 0.842 139 V N 2.943 122.891 119.914 0.056 0.000 2.392 139 V HA -0.243 3.927 4.120 0.083 0.000 0.249 139 V C 1.921 178.024 176.094 0.015 0.000 1.059 139 V CA 2.736 65.073 62.300 0.062 0.000 1.051 139 V CB -0.919 30.951 31.823 0.079 0.000 0.658 139 V HN 0.633 nan 8.190 nan 0.000 0.455 140 D N -1.571 118.832 120.400 0.005 0.000 2.144 140 D HA -0.158 4.532 4.640 0.083 0.000 0.200 140 D C 1.970 178.266 176.300 -0.006 0.000 0.978 140 D CA 1.820 55.813 54.000 -0.010 0.000 0.833 140 D CB -0.940 39.857 40.800 -0.005 0.000 0.961 140 D HN 0.463 nan 8.370 nan 0.000 0.470 141 T N 1.074 115.629 114.554 0.002 0.000 2.708 141 T HA -0.103 4.296 4.350 0.083 0.000 0.266 141 T C 1.897 176.599 174.700 0.004 0.000 1.037 141 T CA 1.064 63.166 62.100 0.003 0.000 1.146 141 T CB -0.422 68.440 68.868 -0.011 0.000 0.865 141 T HN 0.087 nan 8.240 nan 0.000 0.435 142 L N 1.215 122.429 121.223 -0.015 0.000 1.989 142 L HA -0.026 4.364 4.340 0.083 0.000 0.211 142 L C 2.178 179.034 176.870 -0.022 0.000 1.071 142 L CA 1.658 56.473 54.840 -0.043 0.000 0.749 142 L CB -0.704 41.324 42.059 -0.051 0.000 0.890 142 L HN 0.273 nan 8.230 nan 0.000 0.431 143 I N -1.095 119.447 120.570 -0.047 0.000 2.226 143 I HA -0.295 3.925 4.170 0.083 0.000 0.245 143 I C 2.208 178.301 176.117 -0.041 0.000 1.100 143 I CA 1.643 62.895 61.300 -0.078 0.000 1.374 143 I CB -0.703 37.218 38.000 -0.131 0.000 1.057 143 I HN 0.310 nan 8.210 nan 0.000 0.413 144 T N -0.103 114.444 114.554 -0.012 0.000 2.708 144 T HA -0.248 4.152 4.350 0.083 0.000 0.266 144 T C 1.786 176.491 174.700 0.008 0.000 1.037 144 T CA 1.532 63.632 62.100 0.000 0.000 1.146 144 T CB -0.456 68.422 68.868 0.018 0.000 0.865 144 T HN 0.356 nan 8.240 nan 0.000 0.435 145 Y N 1.802 122.071 120.300 -0.052 0.000 2.145 145 Y HA -0.072 4.530 4.550 0.087 0.000 0.286 145 Y C 2.012 177.895 175.900 -0.027 0.000 1.145 145 Y CA 1.090 59.164 58.100 -0.042 0.000 1.148 145 Y CB -0.549 37.865 38.460 -0.076 0.000 0.981 145 Y HN 0.114 nan 8.280 nan 0.000 0.507 146 L N -0.573 120.601 121.223 -0.082 0.000 2.042 146 L HA -0.301 4.089 4.340 0.083 0.000 0.210 146 L C 2.555 179.336 176.870 -0.149 0.000 1.076 146 L CA 1.876 56.638 54.840 -0.129 0.000 0.749 146 L CB -0.565 41.458 42.059 -0.059 0.000 0.893 146 L HN 0.339 nan 8.230 nan 0.000 0.432 147 M N -1.103 118.434 119.600 -0.105 0.000 2.159 147 M HA -0.171 4.359 4.480 0.083 0.000 0.263 147 M C 2.280 178.540 176.300 -0.067 0.000 1.063 147 M CA 1.826 57.084 55.300 -0.070 0.000 1.110 147 M CB -0.575 31.997 32.600 -0.048 0.000 1.374 147 M HN 0.237 nan 8.290 nan 0.000 0.411 148 T N 1.210 115.695 114.554 -0.114 0.000 2.708 148 T HA -0.144 4.256 4.350 0.083 0.000 0.266 148 T C 1.688 176.353 174.700 -0.058 0.000 1.037 148 T CA 1.296 63.354 62.100 -0.069 0.000 1.146 148 T CB -0.362 68.428 68.868 -0.131 0.000 0.865 148 T HN 0.249 nan 8.240 nan 0.000 0.435 149 L N 1.480 122.506 121.223 -0.327 0.000 1.989 149 L HA -0.065 4.325 4.340 0.083 0.000 0.211 149 L C 2.450 179.366 176.870 0.077 0.000 1.071 149 L CA 2.087 56.781 54.840 -0.243 0.000 0.749 149 L CB -0.752 41.049 42.059 -0.430 0.000 0.890 149 L HN 0.293 nan 8.230 nan 0.000 0.431 150 E N -0.852 119.380 120.200 0.052 0.000 2.118 150 E HA -0.268 4.132 4.350 0.083 0.000 0.195 150 E C 1.690 178.387 176.600 0.162 0.000 0.992 150 E CA 1.519 57.997 56.400 0.130 0.000 0.804 150 E CB -0.106 29.596 29.700 0.003 0.000 0.741 150 E HN 0.549 nan 8.360 nan 0.000 0.458 151 D N -0.551 119.903 120.400 0.090 0.000 2.263 151 D HA -0.132 4.558 4.640 0.083 0.000 0.208 151 D C 0.966 177.243 176.300 -0.038 0.000 0.971 151 D CA 0.999 55.013 54.000 0.023 0.000 0.867 151 D CB -0.150 40.641 40.800 -0.015 0.000 0.929 151 D HN 0.377 nan 8.370 nan 0.000 0.492 152 H N -1.863 117.232 119.070 0.043 0.000 2.526 152 H HA 0.153 4.737 4.556 0.047 0.000 0.274 152 H C -0.372 174.991 175.328 0.058 0.000 0.999 152 H CA -0.038 56.027 56.048 0.029 0.000 1.157 152 H CB -0.092 29.639 29.762 -0.050 0.000 1.407 152 H HN 0.106 nan 8.280 nan 0.000 0.568 153 Y N 0.571 120.971 120.300 0.166 0.000 2.310 153 Y HA 0.151 4.760 4.550 0.098 0.000 0.326 153 Y C 0.540 176.595 175.900 0.259 0.000 1.151 153 Y CA -0.513 57.689 58.100 0.170 0.000 1.195 153 Y CB 0.622 39.118 38.460 0.060 0.000 1.210 153 Y HN 0.245 nan 8.280 nan 0.000 0.483 154 H N 2.206 121.384 119.070 0.180 0.000 2.742 154 H HA 0.230 4.833 4.556 0.078 0.000 0.302 154 H C 0.398 175.789 175.328 0.106 0.000 1.069 154 H CA -0.070 56.047 56.048 0.115 0.000 1.446 154 H CB 1.370 31.199 29.762 0.111 0.000 1.462 154 H HN 0.953 nan 8.280 nan 0.000 0.499 155 A N 3.393 126.308 122.820 0.159 0.000 2.067 155 A HA -0.167 4.203 4.320 0.083 0.000 0.219 155 A C 1.834 179.473 177.584 0.093 0.000 1.158 155 A CA 1.325 53.421 52.037 0.099 0.000 0.661 155 A CB -0.100 18.928 19.000 0.046 0.000 0.801 155 A HN 0.861 nan 8.150 nan 0.000 0.452 156 D N -0.535 119.931 120.400 0.109 0.000 2.348 156 D HA 0.026 4.716 4.640 0.083 0.000 0.211 156 D C 0.168 176.538 176.300 0.117 0.000 0.998 156 D CA 0.220 54.276 54.000 0.093 0.000 0.873 156 D CB -0.295 40.551 40.800 0.078 0.000 0.925 156 D HN 0.158 nan 8.370 nan 0.000 0.524 157 V N 1.663 121.672 119.914 0.159 0.000 2.432 157 V HA 0.318 4.488 4.120 0.083 0.000 0.271 157 V C 1.617 177.777 176.094 0.111 0.000 1.046 157 V CA -0.114 62.274 62.300 0.147 0.000 0.945 157 V CB 0.957 32.887 31.823 0.179 0.000 0.992 157 V HN 0.198 nan 8.190 nan 0.000 0.471 158 A N 4.245 127.121 122.820 0.092 0.000 1.902 158 A HA -0.185 4.185 4.320 0.083 0.000 0.217 158 A C 1.813 179.458 177.584 0.101 0.000 1.181 158 A CA 2.001 54.084 52.037 0.077 0.000 0.623 158 A CB -0.359 18.674 19.000 0.055 0.000 0.818 158 A HN 0.924 nan 8.150 nan 0.000 0.443 159 Y N -1.178 119.084 120.300 -0.063 0.000 2.447 159 Y HA 0.210 4.809 4.550 0.081 0.000 0.286 159 Y C 0.819 176.551 175.900 -0.280 0.000 1.153 159 Y CA 0.489 58.491 58.100 -0.163 0.000 1.241 159 Y CB 0.176 38.394 38.460 -0.403 0.000 1.284 159 Y HN 0.359 nan 8.280 nan 0.000 0.520 160 H N 2.128 121.159 119.070 -0.064 0.000 3.220 160 H HA 0.173 4.779 4.556 0.083 0.000 0.225 160 H C -0.734 174.600 175.328 0.010 0.000 1.869 160 H CA -0.040 55.886 56.048 -0.203 0.000 1.428 160 H CB -0.918 28.477 29.762 -0.612 0.000 1.792 160 H HN 0.419 nan 8.280 nan 0.000 0.595 161 N N -0.809 117.942 118.700 0.085 0.000 3.201 161 N HA 0.039 4.828 4.740 0.083 0.000 0.344 161 N C 1.006 176.444 175.510 -0.120 0.000 1.465 161 N CA -0.945 52.199 53.050 0.156 0.000 0.731 161 N CB 0.310 38.858 38.487 0.102 0.000 1.677 161 N HN 0.121 nan 8.380 nan 0.000 0.631 162 N N 0.097 118.678 118.700 -0.199 0.000 2.364 162 N HA -0.125 4.664 4.740 0.083 0.000 0.183 162 N C 1.111 176.415 175.510 -0.343 0.000 1.022 162 N CA 1.166 53.923 53.050 -0.489 0.000 0.883 162 N CB -0.437 37.921 38.487 -0.214 0.000 0.965 162 N HN 0.665 nan 8.380 nan 0.000 0.438 163 I N 0.377 120.847 120.570 -0.168 0.000 2.286 163 I HA -0.197 4.023 4.170 0.083 0.000 0.245 163 I C 2.607 178.679 176.117 -0.075 0.000 1.104 163 I CA 1.216 62.447 61.300 -0.117 0.000 1.397 163 I CB -0.542 37.420 38.000 -0.063 0.000 1.072 163 I HN 0.172 nan 8.210 nan 0.000 0.417 164 H N 1.744 120.690 119.070 -0.206 0.000 2.353 164 H HA -0.119 4.486 4.556 0.081 0.000 0.300 164 H C 2.147 177.267 175.328 -0.347 0.000 1.090 164 H CA 1.775 57.546 56.048 -0.461 0.000 1.327 164 H CB -0.046 29.306 29.762 -0.683 0.000 1.383 164 H HN 0.260 nan 8.280 nan 0.000 0.508 165 A N 1.033 123.558 122.820 -0.492 0.000 1.877 165 A HA -0.075 4.295 4.320 0.083 0.000 0.216 165 A C 2.674 180.036 177.584 -0.371 0.000 1.186 165 A CA 1.959 53.693 52.037 -0.506 0.000 0.620 165 A CB -1.458 16.997 19.000 -0.909 0.000 0.822 165 A HN 0.650 nan 8.150 nan 0.000 0.443 166 A N -0.158 122.463 122.820 -0.331 0.000 1.902 166 A HA -0.194 4.176 4.320 0.083 0.000 0.217 166 A C 1.847 179.294 177.584 -0.228 0.000 1.181 166 A CA 2.208 54.106 52.037 -0.233 0.000 0.623 166 A CB -0.697 18.182 19.000 -0.201 0.000 0.818 166 A HN 0.562 nan 8.150 nan 0.000 0.443 167 D N -0.515 119.723 120.400 -0.271 0.000 2.117 167 D HA -0.115 4.575 4.640 0.083 0.000 0.197 167 D C 1.755 177.853 176.300 -0.337 0.000 0.987 167 D CA 1.551 55.380 54.000 -0.284 0.000 0.829 167 D CB -0.098 40.528 40.800 -0.290 0.000 0.961 167 D HN 0.144 nan 8.370 nan 0.000 0.460 168 V N -0.231 119.431 119.914 -0.421 0.000 2.427 168 V HA -0.176 3.994 4.120 0.083 0.000 0.248 168 V C 2.620 178.574 176.094 -0.234 0.000 1.051 168 V CA 1.089 63.159 62.300 -0.384 0.000 1.048 168 V CB -0.278 31.219 31.823 -0.543 0.000 0.666 168 V HN 0.146 nan 8.190 nan 0.000 0.456 169 V N -0.185 119.619 119.914 -0.183 0.000 2.255 169 V HA -0.310 3.860 4.120 0.083 0.000 0.247 169 V C 2.556 178.638 176.094 -0.020 0.000 1.051 169 V CA 2.393 64.648 62.300 -0.076 0.000 1.018 169 V CB -0.616 31.176 31.823 -0.051 0.000 0.641 169 V HN 0.564 nan 8.190 nan 0.000 0.445 170 Q N -0.234 119.531 119.800 -0.058 0.000 2.084 170 Q HA -0.175 4.215 4.340 0.083 0.000 0.202 170 Q C 2.389 178.415 176.000 0.044 0.000 0.978 170 Q CA 2.199 58.003 55.803 0.002 0.000 0.844 170 Q CB -0.170 28.525 28.738 -0.072 0.000 0.898 170 Q HN 0.662 nan 8.270 nan 0.000 0.426 171 S N -0.004 115.648 115.700 -0.080 0.000 2.368 171 S HA -0.100 4.420 4.470 0.083 0.000 0.225 171 S C 1.980 176.684 174.600 0.173 0.000 1.030 171 S CA 1.619 59.794 58.200 -0.041 0.000 0.999 171 S CB -0.386 62.669 63.200 -0.241 0.000 0.844 171 S HN 0.458 nan 8.310 nan 0.000 0.459 172 T N 0.716 115.305 114.554 0.058 0.000 2.788 172 T HA -0.150 4.250 4.350 0.083 0.000 0.268 172 T C 1.712 176.477 174.700 0.108 0.000 1.044 172 T CA 1.737 63.863 62.100 0.043 0.000 1.139 172 T CB -0.450 68.404 68.868 -0.024 0.000 0.867 172 T HN 0.582 nan 8.240 nan 0.000 0.454 173 H N 1.001 120.100 119.070 0.048 0.000 2.352 173 H HA -0.053 4.553 4.556 0.083 0.000 0.299 173 H C 1.965 177.358 175.328 0.107 0.000 1.097 173 H CA 1.624 57.710 56.048 0.064 0.000 1.311 173 H CB -0.600 29.194 29.762 0.052 0.000 1.377 173 H HN 0.156 nan 8.280 nan 0.000 0.504 174 V N 0.575 120.512 119.914 0.040 0.000 2.307 174 V HA -0.213 3.957 4.120 0.083 0.000 0.245 174 V C 2.782 178.924 176.094 0.081 0.000 1.045 174 V CA 1.723 64.053 62.300 0.051 0.000 1.024 174 V CB -0.664 31.368 31.823 0.348 0.000 0.651 174 V HN 0.396 nan 8.190 nan 0.000 0.449 175 L N -0.665 120.657 121.223 0.165 0.000 2.079 175 L HA -0.210 4.180 4.340 0.083 0.000 0.210 175 L C 2.404 179.371 176.870 0.162 0.000 1.081 175 L CA 1.496 56.431 54.840 0.158 0.000 0.752 175 L CB -0.527 41.581 42.059 0.082 0.000 0.896 175 L HN 0.308 nan 8.230 nan 0.000 0.433 176 L N -0.968 120.311 121.223 0.092 0.000 2.191 176 L HA -0.158 4.232 4.340 0.083 0.000 0.212 176 L C 2.119 179.040 176.870 0.085 0.000 1.103 176 L CA 0.818 55.721 54.840 0.103 0.000 0.769 176 L CB -0.189 41.902 42.059 0.054 0.000 0.908 176 L HN 0.178 nan 8.230 nan 0.000 0.438 177 S N -1.789 113.911 115.700 0.001 0.000 2.605 177 S HA -0.005 4.515 4.470 0.083 0.000 0.217 177 S C 0.852 175.460 174.600 0.014 0.000 0.958 177 S CA -0.036 58.152 58.200 -0.020 0.000 0.919 177 S CB -0.117 63.014 63.200 -0.115 0.000 0.780 177 S HN 0.303 nan 8.310 nan 0.000 0.507 178 T N 3.315 117.901 114.554 0.054 0.000 2.940 178 T HA 0.095 4.495 4.350 0.083 0.000 0.309 178 T C -1.633 173.077 174.700 0.015 0.000 1.056 178 T CA -1.422 60.703 62.100 0.042 0.000 1.137 178 T CB 0.690 69.612 68.868 0.090 0.000 0.976 178 T HN 0.001 nan 8.240 nan 0.000 0.547 179 P HA -0.130 nan 4.420 nan 0.000 0.216 179 P C 1.238 178.517 177.300 -0.035 0.000 1.157 179 P CA 1.456 64.541 63.100 -0.025 0.000 0.880 179 P CB -0.023 31.654 31.700 -0.038 0.000 0.791 180 A N -1.312 121.478 122.820 -0.050 0.000 2.131 180 A HA -0.121 4.249 4.320 0.083 0.000 0.220 180 A C 1.807 179.347 177.584 -0.074 0.000 1.158 180 A CA 1.321 53.313 52.037 -0.074 0.000 0.665 180 A CB -1.320 17.614 19.000 -0.111 0.000 0.795 180 A HN 0.204 nan 8.150 nan 0.000 0.460 181 L N -0.759 120.444 121.223 -0.032 0.000 2.857 181 L HA 0.190 4.580 4.340 0.083 0.000 0.249 181 L C 0.611 177.467 176.870 -0.024 0.000 1.172 181 L CA -0.337 54.487 54.840 -0.027 0.000 0.980 181 L CB 0.066 42.195 42.059 0.117 0.000 1.299 181 L HN 0.398 nan 8.230 nan 0.000 0.535 182 E N 1.588 121.775 120.200 -0.023 0.000 2.480 182 E HA 0.088 4.488 4.350 0.083 0.000 0.258 182 E C 1.163 177.741 176.600 -0.037 0.000 0.984 182 E CA 0.783 57.175 56.400 -0.014 0.000 0.930 182 E CB 0.545 30.235 29.700 -0.017 0.000 0.936 182 E HN 0.316 nan 8.360 nan 0.000 0.466 183 A N 2.841 125.651 122.820 -0.016 0.000 3.132 183 A HA -0.244 4.126 4.320 0.083 0.000 0.266 183 A C 1.177 178.714 177.584 -0.079 0.000 1.216 183 A CA 1.183 53.203 52.037 -0.027 0.000 0.985 183 A CB -2.066 16.916 19.000 -0.030 0.000 1.102 183 A HN 0.488 nan 8.150 nan 0.000 0.833 184 V N -1.602 118.218 119.914 -0.156 0.000 2.323 184 V HA 0.047 4.217 4.120 0.083 0.000 0.244 184 V C 1.319 177.155 176.094 -0.430 0.000 1.041 184 V CA 1.942 64.024 62.300 -0.364 0.000 1.025 184 V CB -0.440 31.020 31.823 -0.605 0.000 0.656 184 V HN 0.521 nan 8.190 nan 0.000 0.451 185 F N 0.764 120.726 119.950 0.020 0.000 2.379 185 F HA 0.455 5.033 4.527 0.085 0.000 0.332 185 F C 1.030 176.855 175.800 0.040 0.000 1.096 185 F CA -0.898 57.121 58.000 0.032 0.000 1.105 185 F CB 0.644 39.667 39.000 0.039 0.000 1.189 185 F HN 0.008 nan 8.300 nan 0.000 0.515 186 T N -2.235 112.477 114.554 0.262 0.000 2.816 186 T HA 0.128 4.528 4.350 0.083 0.000 0.282 186 T C 0.792 175.609 174.700 0.194 0.000 0.993 186 T CA -0.728 61.478 62.100 0.177 0.000 0.994 186 T CB 0.774 69.737 68.868 0.158 0.000 1.025 186 T HN 0.504 nan 8.240 nan 0.000 0.529 187 D N -0.152 120.357 120.400 0.181 0.000 2.178 187 D HA -0.071 4.619 4.640 0.083 0.000 0.201 187 D C 1.866 178.397 176.300 0.384 0.000 0.980 187 D CA 0.691 54.838 54.000 0.245 0.000 0.842 187 D CB -0.168 40.718 40.800 0.143 0.000 0.948 187 D HN 0.370 nan 8.370 nan 0.000 0.472 188 L N 1.306 122.744 121.223 0.358 0.000 2.093 188 L HA -0.107 4.283 4.340 0.083 0.000 0.208 188 L C 1.938 178.840 176.870 0.053 0.000 1.085 188 L CA 1.629 56.569 54.840 0.167 0.000 0.755 188 L CB -0.290 41.851 42.059 0.136 0.000 0.904 188 L HN -0.075 nan 8.230 nan 0.000 0.435 189 E N -0.632 119.632 120.200 0.107 0.000 2.106 189 E HA -0.183 4.217 4.350 0.083 0.000 0.192 189 E C 2.257 178.846 176.600 -0.018 0.000 0.984 189 E CA 1.355 57.786 56.400 0.053 0.000 0.806 189 E CB -0.126 29.659 29.700 0.143 0.000 0.750 189 E HN 0.523 nan 8.360 nan 0.000 0.458 190 I N 0.796 121.393 120.570 0.044 0.000 2.179 190 I HA -0.252 3.968 4.170 0.083 0.000 0.242 190 I C 2.440 178.559 176.117 0.005 0.000 1.088 190 I CA 0.579 61.892 61.300 0.022 0.000 1.357 190 I CB -0.159 37.891 38.000 0.083 0.000 1.051 190 I HN 0.138 nan 8.210 nan 0.000 0.409 191 L N 1.232 122.456 121.223 0.001 0.000 2.042 191 L HA -0.205 4.185 4.340 0.083 0.000 0.210 191 L C 2.506 179.396 176.870 0.034 0.000 1.076 191 L CA 2.185 56.994 54.840 -0.052 0.000 0.749 191 L CB -0.749 41.171 42.059 -0.231 0.000 0.893 191 L HN 0.208 nan 8.230 nan 0.000 0.432 192 A N -0.555 122.261 122.820 -0.007 0.000 1.873 192 A HA -0.065 4.304 4.320 0.083 0.000 0.215 192 A C 2.461 180.095 177.584 0.084 0.000 1.186 192 A CA 1.805 53.869 52.037 0.045 0.000 0.616 192 A CB -1.208 17.795 19.000 0.005 0.000 0.823 192 A HN 0.580 nan 8.150 nan 0.000 0.442 193 A N -0.129 122.694 122.820 0.005 0.000 1.902 193 A HA -0.066 4.304 4.320 0.083 0.000 0.217 193 A C 2.136 179.738 177.584 0.031 0.000 1.181 193 A CA 1.545 53.566 52.037 -0.026 0.000 0.623 193 A CB -0.583 18.347 19.000 -0.116 0.000 0.818 193 A HN 0.502 nan 8.150 nan 0.000 0.443 194 I N -2.111 118.509 120.570 0.082 0.000 2.202 194 I HA -0.184 4.036 4.170 0.083 0.000 0.242 194 I C 2.361 178.614 176.117 0.226 0.000 1.091 194 I CA 1.460 62.846 61.300 0.142 0.000 1.368 194 I CB -0.365 37.732 38.000 0.161 0.000 1.058 194 I HN 0.423 nan 8.210 nan 0.000 0.410 195 F N 1.983 122.025 119.950 0.154 0.000 2.134 195 F HA -0.206 4.370 4.527 0.083 0.000 0.299 195 F C 2.493 178.353 175.800 0.101 0.000 1.097 195 F CA 1.338 59.451 58.000 0.189 0.000 1.264 195 F CB -0.420 38.719 39.000 0.232 0.000 1.001 195 F HN -0.002 nan 8.300 nan 0.000 0.479 196 A N -0.412 122.460 122.820 0.087 0.000 1.883 196 A HA -0.213 4.157 4.320 0.083 0.000 0.217 196 A C 2.385 179.937 177.584 -0.054 0.000 1.186 196 A CA 2.248 54.270 52.037 -0.026 0.000 0.624 196 A CB -1.366 17.661 19.000 0.045 0.000 0.822 196 A HN 0.446 nan 8.150 nan 0.000 0.444 197 S N -0.237 115.440 115.700 -0.039 0.000 2.370 197 S HA -0.069 4.451 4.470 0.083 0.000 0.226 197 S C 2.291 176.901 174.600 0.016 0.000 1.033 197 S CA 1.260 59.415 58.200 -0.076 0.000 1.011 197 S CB -0.495 62.647 63.200 -0.097 0.000 0.852 197 S HN 0.825 nan 8.310 nan 0.000 0.457 198 A N 1.671 124.473 122.820 -0.031 0.000 1.933 198 A HA -0.021 4.349 4.320 0.083 0.000 0.218 198 A C 2.074 179.653 177.584 -0.008 0.000 1.175 198 A CA 1.470 53.486 52.037 -0.036 0.000 0.628 198 A CB -0.683 18.303 19.000 -0.024 0.000 0.814 198 A HN 0.694 nan 8.150 nan 0.000 0.444 199 I N -3.279 117.188 120.570 -0.172 0.000 3.860 199 I HA 0.041 4.261 4.170 0.083 0.000 0.319 199 I C 1.992 178.049 176.117 -0.101 0.000 1.279 199 I CA 0.782 61.976 61.300 -0.177 0.000 1.220 199 I CB -0.583 37.135 38.000 -0.471 0.000 1.027 199 I HN 0.486 nan 8.210 nan 0.000 0.428 200 H N 1.262 120.269 119.070 -0.105 0.000 2.466 200 H HA -0.193 4.416 4.556 0.089 0.000 0.297 200 H C 0.162 175.332 175.328 -0.263 0.000 1.113 200 H CA 1.914 57.909 56.048 -0.088 0.000 1.273 200 H CB -0.289 29.447 29.762 -0.044 0.000 1.371 200 H HN 0.427 nan 8.280 nan 0.000 0.528 201 D N 0.956 120.811 120.400 -0.907 0.000 2.563 201 D HA 0.128 4.818 4.640 0.083 0.000 0.237 201 D C -0.127 175.715 176.300 -0.764 0.000 1.282 201 D CA -0.294 53.041 54.000 -1.110 0.000 0.816 201 D CB 0.790 41.311 40.800 -0.464 0.000 1.066 201 D HN 0.123 nan 8.370 nan 0.000 0.501 202 V N 1.512 120.957 119.914 -0.782 0.000 2.694 202 V HA -0.032 4.138 4.120 0.083 0.000 0.306 202 V C 0.725 176.586 176.094 -0.389 0.000 1.054 202 V CA 0.847 62.478 62.300 -1.115 0.000 1.161 202 V CB 0.745 32.155 31.823 -0.689 0.000 0.916 202 V HN 0.368 nan 8.190 nan 0.000 0.490 203 D N 3.096 123.275 120.400 -0.369 0.000 2.981 203 D HA -0.219 4.470 4.640 0.083 0.000 0.223 203 D C 0.124 176.346 176.300 -0.130 0.000 1.151 203 D CA 1.256 55.225 54.000 -0.051 0.000 0.827 203 D CB -1.523 39.357 40.800 0.134 0.000 1.101 203 D HN 0.886 nan 8.370 nan 0.000 0.426 204 H N 0.119 119.038 119.070 -0.252 0.000 2.929 204 H HA 0.164 4.770 4.556 0.082 0.000 0.317 204 H C -1.519 173.578 175.328 -0.385 0.000 1.031 204 H CA -0.387 55.596 56.048 -0.109 0.000 1.466 204 H CB 1.306 31.046 29.762 -0.038 0.000 1.482 204 H HN 0.133 nan 8.280 nan 0.000 0.561 205 P HA 0.088 nan 4.420 nan 0.000 0.249 205 P C 0.653 178.037 177.300 0.141 0.000 1.229 205 P CA 1.133 64.229 63.100 -0.006 0.000 0.788 205 P CB 0.598 32.301 31.700 0.005 0.000 1.072 206 G N -0.204 108.818 108.800 0.370 0.000 2.157 206 G HA2 -0.173 3.837 3.960 0.083 0.000 0.248 206 G HA3 -0.173 3.837 3.960 0.083 0.000 0.248 206 G C 0.042 175.026 174.900 0.139 0.000 0.979 206 G CA 0.103 45.354 45.100 0.251 0.000 0.650 206 G HN 0.545 nan 8.290 nan 0.000 0.529 207 V N -1.552 118.402 119.914 0.066 0.000 2.962 207 V HA 0.939 5.109 4.120 0.083 0.000 0.313 207 V C 0.623 176.714 176.094 -0.004 0.000 1.099 207 V CA -0.162 62.072 62.300 -0.110 0.000 0.971 207 V CB 1.478 32.999 31.823 -0.503 0.000 1.028 207 V HN 1.431 nan 8.190 nan 0.000 0.430 208 S N 1.927 117.638 115.700 0.019 0.000 2.608 208 S HA 0.197 4.717 4.470 0.083 0.000 0.261 208 S C 0.826 175.458 174.600 0.053 0.000 1.314 208 S CA 0.091 58.317 58.200 0.043 0.000 0.992 208 S CB 0.321 63.536 63.200 0.026 0.000 0.935 208 S HN 0.815 nan 8.310 nan 0.000 0.564 209 N N 0.653 119.366 118.700 0.021 0.000 2.166 209 N HA -0.132 4.658 4.740 0.083 0.000 0.186 209 N C 1.723 177.259 175.510 0.042 0.000 1.019 209 N CA 1.367 54.424 53.050 0.012 0.000 0.856 209 N CB -0.675 37.812 38.487 0.001 0.000 0.993 209 N HN 0.742 nan 8.380 nan 0.000 0.426 210 Q N -0.009 119.823 119.800 0.053 0.000 2.119 210 Q HA -0.005 4.385 4.340 0.083 0.000 0.201 210 Q C 1.782 177.823 176.000 0.068 0.000 0.972 210 Q CA 1.037 56.867 55.803 0.045 0.000 0.847 210 Q CB -0.516 28.241 28.738 0.033 0.000 0.903 210 Q HN 0.364 nan 8.270 nan 0.000 0.433 211 F N -0.175 119.757 119.950 -0.030 0.000 2.134 211 F HA -0.130 4.444 4.527 0.078 0.000 0.299 211 F C 1.507 177.293 175.800 -0.023 0.000 1.097 211 F CA 1.270 59.256 58.000 -0.022 0.000 1.264 211 F CB -0.053 38.938 39.000 -0.015 0.000 1.001 211 F HN 0.083 nan 8.300 nan 0.000 0.479 212 L N -0.327 121.018 121.223 0.203 0.000 2.141 212 L HA -0.205 4.185 4.340 0.083 0.000 0.209 212 L C 2.359 179.225 176.870 -0.007 0.000 1.094 212 L CA 1.044 55.940 54.840 0.093 0.000 0.763 212 L CB -0.614 41.481 42.059 0.059 0.000 0.908 212 L HN 0.206 nan 8.230 nan 0.000 0.437 213 I N -0.097 120.465 120.570 -0.013 0.000 2.233 213 I HA -0.211 4.009 4.170 0.083 0.000 0.243 213 I C 1.973 178.050 176.117 -0.068 0.000 1.093 213 I CA 0.951 62.233 61.300 -0.030 0.000 1.380 213 I CB -0.317 37.675 38.000 -0.013 0.000 1.067 213 I HN 0.301 nan 8.210 nan 0.000 0.413 214 N N 0.476 119.113 118.700 -0.106 0.000 2.381 214 N HA -0.119 4.670 4.740 0.083 0.000 0.182 214 N C 1.645 177.048 175.510 -0.179 0.000 1.025 214 N CA 1.712 54.678 53.050 -0.139 0.000 0.888 214 N CB -0.514 37.877 38.487 -0.160 0.000 0.965 214 N HN 0.453 nan 8.380 nan 0.000 0.438 215 T N -2.637 111.781 114.554 -0.227 0.000 3.107 215 T HA 0.109 4.509 4.350 0.083 0.000 0.249 215 T C 0.265 174.900 174.700 -0.108 0.000 1.096 215 T CA -0.386 61.590 62.100 -0.205 0.000 1.012 215 T CB -0.086 68.618 68.868 -0.273 0.000 0.977 215 T HN -0.048 nan 8.240 nan 0.000 0.527 216 N N 2.286 120.936 118.700 -0.084 0.000 2.725 216 N HA -0.150 4.640 4.740 0.083 0.000 0.251 216 N C 0.056 175.541 175.510 -0.042 0.000 1.031 216 N CA 1.000 54.018 53.050 -0.053 0.000 0.720 216 N CB -1.822 36.637 38.487 -0.047 0.000 0.930 216 N HN 0.926 nan 8.380 nan 0.000 0.543 217 S N -1.371 114.307 115.700 -0.037 0.000 2.584 217 S HA 0.101 4.620 4.470 0.083 0.000 0.270 217 S C 1.358 175.941 174.600 -0.029 0.000 1.346 217 S CA -0.106 58.080 58.200 -0.023 0.000 1.018 217 S CB 1.880 65.076 63.200 -0.006 0.000 0.899 217 S HN 0.392 nan 8.310 nan 0.000 0.542 218 E N 0.949 121.129 120.200 -0.032 0.000 2.110 218 E HA -0.137 4.263 4.350 0.083 0.000 0.193 218 E C 1.709 178.271 176.600 -0.062 0.000 0.988 218 E CA 0.956 57.328 56.400 -0.045 0.000 0.804 218 E CB -0.191 29.485 29.700 -0.040 0.000 0.745 218 E HN 0.770 nan 8.360 nan 0.000 0.458 219 L N 0.281 121.467 121.223 -0.060 0.000 1.989 219 L HA -0.202 4.188 4.340 0.083 0.000 0.211 219 L C 2.640 179.527 176.870 0.028 0.000 1.071 219 L CA 1.350 56.163 54.840 -0.044 0.000 0.749 219 L CB -0.525 41.475 42.059 -0.098 0.000 0.890 219 L HN 0.258 nan 8.230 nan 0.000 0.431 220 A N -0.459 122.369 122.820 0.014 0.000 1.972 220 A HA -0.215 4.155 4.320 0.083 0.000 0.219 220 A C 2.247 179.837 177.584 0.010 0.000 1.169 220 A CA 1.391 53.447 52.037 0.033 0.000 0.635 220 A CB -0.617 18.388 19.000 0.008 0.000 0.810 220 A HN 0.465 nan 8.150 nan 0.000 0.446 221 L N -1.613 119.593 121.223 -0.028 0.000 2.027 221 L HA -0.160 4.230 4.340 0.083 0.000 0.206 221 L C 2.579 179.397 176.870 -0.087 0.000 1.074 221 L CA 2.211 57.023 54.840 -0.047 0.000 0.745 221 L CB -0.212 41.816 42.059 -0.052 0.000 0.898 221 L HN 0.465 nan 8.230 nan 0.000 0.433 222 M N -0.754 118.750 119.600 -0.160 0.000 2.159 222 M HA -0.228 4.302 4.480 0.083 0.000 0.263 222 M C 1.040 177.088 176.300 -0.419 0.000 1.063 222 M CA 1.878 56.979 55.300 -0.332 0.000 1.110 222 M CB -0.284 32.012 32.600 -0.506 0.000 1.374 222 M HN 0.241 nan 8.290 nan 0.000 0.411 223 Y N 0.658 120.950 120.300 -0.014 0.000 2.625 223 Y HA 0.325 4.919 4.550 0.073 0.000 0.285 223 Y C 0.343 176.238 175.900 -0.008 0.000 1.168 223 Y CA -0.765 57.331 58.100 -0.007 0.000 1.250 223 Y CB -0.852 37.602 38.460 -0.009 0.000 1.130 223 Y HN 0.287 nan 8.280 nan 0.000 0.526 224 N N 1.574 120.315 118.700 0.069 0.000 2.707 224 N HA -0.259 4.531 4.740 0.083 0.000 0.253 224 N C -0.491 175.052 175.510 0.056 0.000 0.998 224 N CA 1.424 54.502 53.050 0.047 0.000 0.751 224 N CB -0.909 37.603 38.487 0.041 0.000 0.920 224 N HN 0.534 nan 8.380 nan 0.000 0.539 225 D N -2.735 117.701 120.400 0.059 0.000 3.068 225 D HA -0.173 4.517 4.640 0.083 0.000 0.219 225 D C -0.585 175.740 176.300 0.043 0.000 1.175 225 D CA 1.540 55.566 54.000 0.043 0.000 0.942 225 D CB -1.415 39.398 40.800 0.021 0.000 1.127 225 D HN 0.497 nan 8.370 nan 0.000 0.404 226 S N -0.311 115.426 115.700 0.061 0.000 2.437 226 S HA 0.406 4.926 4.470 0.083 0.000 0.305 226 S C 0.500 175.110 174.600 0.017 0.000 1.109 226 S CA -0.482 57.743 58.200 0.041 0.000 1.099 226 S CB 2.035 65.264 63.200 0.049 0.000 1.004 226 S HN 0.162 nan 8.310 nan 0.000 0.475 227 S N 1.423 117.121 115.700 -0.004 0.000 3.410 227 S HA -0.139 4.381 4.470 0.083 0.000 0.369 227 S C 1.394 175.925 174.600 -0.115 0.000 0.961 227 S CA 0.367 58.543 58.200 -0.040 0.000 1.248 227 S CB -1.620 61.557 63.200 -0.038 0.000 0.914 227 S HN 0.630 nan 8.310 nan 0.000 0.497 228 V N 0.726 120.593 119.914 -0.078 0.000 2.231 228 V HA -0.272 3.898 4.120 0.083 0.000 0.248 228 V C 2.278 178.223 176.094 -0.248 0.000 1.054 228 V CA 2.514 64.754 62.300 -0.099 0.000 1.015 228 V CB -0.515 31.302 31.823 -0.010 0.000 0.638 228 V HN 0.687 nan 8.190 nan 0.000 0.444 229 L N -0.564 120.508 121.223 -0.252 0.000 2.017 229 L HA -0.200 4.190 4.340 0.083 0.000 0.208 229 L C 2.673 179.144 176.870 -0.664 0.000 1.073 229 L CA 1.634 56.188 54.840 -0.476 0.000 0.745 229 L CB -0.624 41.187 42.059 -0.414 0.000 0.894 229 L HN 0.344 nan 8.230 nan 0.000 0.432 230 E N 0.038 120.081 120.200 -0.261 0.000 2.085 230 E HA -0.197 4.202 4.350 0.083 0.000 0.194 230 E C 1.984 178.482 176.600 -0.170 0.000 0.994 230 E CA 1.033 57.403 56.400 -0.050 0.000 0.801 230 E CB -0.252 29.471 29.700 0.039 0.000 0.743 230 E HN 0.353 nan 8.360 nan 0.000 0.453 231 N N -0.191 118.299 118.700 -0.350 0.000 2.120 231 N HA -0.172 4.618 4.740 0.083 0.000 0.188 231 N C 1.797 177.015 175.510 -0.488 0.000 1.024 231 N CA 1.196 53.934 53.050 -0.520 0.000 0.852 231 N CB -0.233 37.586 38.487 -1.113 0.000 1.003 231 N HN 0.265 nan 8.380 nan 0.000 0.424 232 H N 0.822 119.516 119.070 -0.626 0.000 2.357 232 H HA -0.039 4.549 4.556 0.052 0.000 0.301 232 H C 1.829 177.048 175.328 -0.181 0.000 1.082 232 H CA 1.690 57.557 56.048 -0.302 0.000 1.342 232 H CB -0.108 29.495 29.762 -0.264 0.000 1.389 232 H HN 0.289 nan 8.280 nan 0.000 0.511 233 H N 0.046 119.012 119.070 -0.173 0.000 2.319 233 H HA -0.129 4.474 4.556 0.079 0.000 0.299 233 H C 2.629 177.843 175.328 -0.190 0.000 1.092 233 H CA 1.524 57.437 56.048 -0.226 0.000 1.302 233 H CB -0.601 29.075 29.762 -0.143 0.000 1.373 233 H HN 0.349 nan 8.280 nan 0.000 0.497 234 L N 0.206 121.443 121.223 0.024 0.000 1.989 234 L HA -0.181 4.209 4.340 0.083 0.000 0.211 234 L C 2.939 179.910 176.870 0.169 0.000 1.071 234 L CA 1.166 56.053 54.840 0.078 0.000 0.749 234 L CB -0.594 41.579 42.059 0.191 0.000 0.890 234 L HN 0.233 nan 8.230 nan 0.000 0.431 235 A N -0.503 122.401 122.820 0.141 0.000 1.908 235 A HA -0.185 4.184 4.320 0.083 0.000 0.218 235 A C 2.311 179.955 177.584 0.101 0.000 1.181 235 A CA 2.116 54.270 52.037 0.195 0.000 0.627 235 A CB -0.932 18.197 19.000 0.215 0.000 0.818 235 A HN 0.229 nan 8.150 nan 0.000 0.445 236 V N -0.181 119.674 119.914 -0.099 0.000 2.307 236 V HA -0.157 4.013 4.120 0.083 0.000 0.245 236 V C 2.849 178.903 176.094 -0.067 0.000 1.045 236 V CA 1.899 64.110 62.300 -0.148 0.000 1.024 236 V CB -1.532 30.096 31.823 -0.325 0.000 0.651 236 V HN 0.620 nan 8.190 nan 0.000 0.449 237 G N -0.565 108.182 108.800 -0.090 0.000 2.469 237 G HA2 -0.266 3.744 3.960 0.083 0.000 0.219 237 G HA3 -0.266 3.744 3.960 0.083 0.000 0.219 237 G C 1.447 176.416 174.900 0.114 0.000 1.150 237 G CA 1.047 46.101 45.100 -0.076 0.000 0.763 237 G HN 0.460 nan 8.290 nan 0.000 0.561 238 F N 0.791 120.884 119.950 0.238 0.000 2.234 238 F HA 0.164 4.739 4.527 0.080 0.000 0.296 238 F C 2.481 178.387 175.800 0.177 0.000 1.089 238 F CA 1.236 59.387 58.000 0.252 0.000 1.343 238 F CB -0.222 38.886 39.000 0.180 0.000 1.040 238 F HN 0.034 nan 8.300 nan 0.000 0.498 239 K N 1.076 121.649 120.400 0.289 0.000 2.097 239 K HA -0.109 4.261 4.320 0.083 0.000 0.206 239 K C 1.779 178.462 176.600 0.137 0.000 1.049 239 K CA 1.352 57.742 56.287 0.172 0.000 0.933 239 K CB -0.686 31.874 32.500 0.101 0.000 0.717 239 K HN 0.268 nan 8.250 nan 0.000 0.442 240 L N 0.421 121.720 121.223 0.127 0.000 2.353 240 L HA -0.108 4.282 4.340 0.083 0.000 0.220 240 L C 1.907 178.943 176.870 0.276 0.000 1.133 240 L CA 0.551 55.452 54.840 0.103 0.000 0.798 240 L CB -0.367 41.671 42.059 -0.036 0.000 0.922 240 L HN 0.160 nan 8.230 nan 0.000 0.445 241 L N -0.732 120.690 121.223 0.331 0.000 2.362 241 L HA -0.191 4.199 4.340 0.083 0.000 0.219 241 L C 2.254 179.209 176.870 0.141 0.000 1.134 241 L CA 0.953 55.922 54.840 0.216 0.000 0.807 241 L CB -0.326 41.817 42.059 0.140 0.000 0.927 241 L HN 0.360 nan 8.230 nan 0.000 0.447 242 Q N -0.520 119.359 119.800 0.133 0.000 2.425 242 Q HA 0.032 4.422 4.340 0.083 0.000 0.204 242 Q C 0.299 176.344 176.000 0.075 0.000 0.933 242 Q CA 0.083 55.940 55.803 0.091 0.000 0.939 242 Q CB 0.303 29.091 28.738 0.083 0.000 1.044 242 Q HN 0.527 nan 8.270 nan 0.000 0.513 243 E N 1.252 121.502 120.200 0.083 0.000 2.391 243 E HA 0.002 4.402 4.350 0.083 0.000 0.255 243 E C -0.243 176.393 176.600 0.060 0.000 1.187 243 E CA -0.354 56.084 56.400 0.064 0.000 0.941 243 E CB 0.446 30.180 29.700 0.057 0.000 1.010 243 E HN -0.042 nan 8.360 nan 0.000 0.458 244 E N 1.732 121.960 120.200 0.047 0.000 2.585 244 E HA -0.192 4.208 4.350 0.083 0.000 0.252 244 E C -0.174 176.450 176.600 0.040 0.000 0.981 244 E CA 0.729 57.152 56.400 0.039 0.000 0.943 244 E CB -0.499 29.220 29.700 0.031 0.000 0.923 244 E HN 0.615 nan 8.360 nan 0.000 0.486 245 N N 3.202 121.923 118.700 0.035 0.000 2.727 245 N HA -0.273 4.517 4.740 0.083 0.000 0.249 245 N C -0.537 175.000 175.510 0.044 0.000 1.048 245 N CA 0.468 53.536 53.050 0.030 0.000 0.714 245 N CB -1.108 37.393 38.487 0.022 0.000 0.959 245 N HN 0.502 nan 8.380 nan 0.000 0.544 246 C N -0.550 118.788 119.300 0.063 0.000 3.336 246 C HA 0.151 4.661 4.460 0.083 0.000 0.291 246 C C 0.609 175.617 174.990 0.030 0.000 1.363 246 C CA -0.339 58.754 59.018 0.124 0.000 1.737 246 C CB -0.358 27.512 27.740 0.217 0.000 2.274 246 C HN 0.468 nan 8.230 nan 0.000 0.663 247 D N 2.132 122.517 120.400 -0.026 0.000 2.470 247 D HA 0.119 4.809 4.640 0.083 0.000 0.226 247 D C 1.351 177.520 176.300 -0.219 0.000 1.196 247 D CA -0.125 53.810 54.000 -0.108 0.000 0.979 247 D CB -0.110 40.677 40.800 -0.021 0.000 1.059 247 D HN 0.600 nan 8.370 nan 0.000 0.515 248 I N -1.142 119.131 120.570 -0.495 0.000 2.916 248 I HA -0.055 4.165 4.170 0.083 0.000 0.267 248 I C 0.438 176.223 176.117 -0.553 0.000 1.263 248 I CA 0.688 61.648 61.300 -0.566 0.000 1.471 248 I CB -0.320 37.205 38.000 -0.791 0.000 1.089 248 I HN 0.015 nan 8.210 nan 0.000 0.468 249 F N 2.117 121.979 119.950 -0.147 0.000 2.639 249 F HA 0.190 4.766 4.527 0.081 0.000 0.300 249 F C 2.299 178.066 175.800 -0.055 0.000 1.109 249 F CA -0.565 57.360 58.000 -0.125 0.000 1.335 249 F CB -0.655 38.228 39.000 -0.195 0.000 1.014 249 F HN 0.209 nan 8.300 nan 0.000 0.537 250 Q N -0.086 119.752 119.800 0.064 0.000 2.234 250 Q HA -0.189 4.201 4.340 0.083 0.000 0.206 250 Q C 0.694 176.738 176.000 0.072 0.000 0.980 250 Q CA 1.695 57.533 55.803 0.059 0.000 0.869 250 Q CB -0.368 28.386 28.738 0.027 0.000 0.912 250 Q HN 0.263 nan 8.270 nan 0.000 0.436 251 N N -0.018 118.739 118.700 0.095 0.000 2.230 251 N HA 0.167 4.957 4.740 0.083 0.000 0.202 251 N C -0.645 174.941 175.510 0.126 0.000 1.119 251 N CA -0.007 53.102 53.050 0.100 0.000 0.851 251 N CB 0.432 38.979 38.487 0.099 0.000 0.990 251 N HN 0.136 nan 8.380 nan 0.000 0.497 252 L N 1.085 122.391 121.223 0.138 0.000 2.418 252 L HA 0.170 4.560 4.340 0.083 0.000 0.265 252 L C 1.384 178.298 176.870 0.073 0.000 1.143 252 L CA -0.101 54.817 54.840 0.130 0.000 0.809 252 L CB 0.721 42.830 42.059 0.083 0.000 1.124 252 L HN 0.078 nan 8.230 nan 0.000 0.456 253 T N -1.181 113.411 114.554 0.064 0.000 2.766 253 T HA 0.138 4.538 4.350 0.083 0.000 0.295 253 T C 1.083 175.789 174.700 0.010 0.000 1.024 253 T CA -0.445 61.677 62.100 0.035 0.000 1.018 253 T CB 0.676 69.564 68.868 0.034 0.000 1.002 253 T HN 0.503 nan 8.240 nan 0.000 0.532 254 K N 0.585 120.985 120.400 0.000 0.000 2.097 254 K HA -0.060 4.310 4.320 0.083 0.000 0.206 254 K C 2.101 178.682 176.600 -0.031 0.000 1.049 254 K CA 1.504 57.780 56.287 -0.018 0.000 0.933 254 K CB -0.477 32.014 32.500 -0.016 0.000 0.717 254 K HN 0.554 nan 8.250 nan 0.000 0.442 255 K N 0.731 121.120 120.400 -0.019 0.000 2.097 255 K HA -0.034 4.336 4.320 0.083 0.000 0.205 255 K C 2.015 178.596 176.600 -0.032 0.000 1.050 255 K CA 1.512 57.784 56.287 -0.025 0.000 0.938 255 K CB -0.055 32.438 32.500 -0.011 0.000 0.718 255 K HN 0.350 nan 8.250 nan 0.000 0.442 256 Q N -0.432 119.357 119.800 -0.019 0.000 2.046 256 Q HA -0.068 4.322 4.340 0.083 0.000 0.200 256 Q C 2.164 178.096 176.000 -0.114 0.000 0.975 256 Q CA 1.395 57.179 55.803 -0.033 0.000 0.836 256 Q CB -0.073 28.677 28.738 0.020 0.000 0.896 256 Q HN 0.220 nan 8.270 nan 0.000 0.428 257 R N 0.458 120.887 120.500 -0.117 0.000 2.081 257 R HA -0.157 4.233 4.340 0.083 0.000 0.235 257 R C 2.317 178.515 176.300 -0.171 0.000 1.131 257 R CA 1.394 57.386 56.100 -0.181 0.000 0.960 257 R CB -0.150 30.081 30.300 -0.116 0.000 0.856 257 R HN 0.362 nan 8.270 nan 0.000 0.436 258 Q N -0.248 119.481 119.800 -0.119 0.000 2.084 258 Q HA -0.137 4.253 4.340 0.083 0.000 0.202 258 Q C 2.266 178.201 176.000 -0.108 0.000 0.978 258 Q CA 1.628 57.363 55.803 -0.114 0.000 0.844 258 Q CB -0.111 28.574 28.738 -0.089 0.000 0.898 258 Q HN 0.212 nan 8.270 nan 0.000 0.426 259 S N 0.696 116.341 115.700 -0.092 0.000 2.355 259 S HA -0.145 4.375 4.470 0.083 0.000 0.222 259 S C 1.914 176.481 174.600 -0.056 0.000 1.031 259 S CA 0.877 59.038 58.200 -0.066 0.000 0.993 259 S CB -0.200 62.979 63.200 -0.034 0.000 0.859 259 S HN 0.306 nan 8.310 nan 0.000 0.453 260 L N 2.248 123.397 121.223 -0.124 0.000 1.989 260 L HA -0.015 4.375 4.340 0.083 0.000 0.211 260 L C 2.503 179.321 176.870 -0.088 0.000 1.071 260 L CA 2.281 57.015 54.840 -0.176 0.000 0.749 260 L CB -0.869 40.936 42.059 -0.424 0.000 0.890 260 L HN 0.327 nan 8.230 nan 0.000 0.431 261 R N -0.338 120.093 120.500 -0.116 0.000 2.083 261 R HA -0.249 4.141 4.340 0.083 0.000 0.237 261 R C 2.503 178.823 176.300 0.033 0.000 1.137 261 R CA 2.116 58.187 56.100 -0.048 0.000 0.951 261 R CB -0.317 29.827 30.300 -0.261 0.000 0.851 261 R HN 0.435 nan 8.270 nan 0.000 0.434 262 K N 0.052 120.447 120.400 -0.008 0.000 2.057 262 K HA -0.142 4.228 4.320 0.083 0.000 0.207 262 K C 2.152 178.833 176.600 0.134 0.000 1.049 262 K CA 1.818 58.127 56.287 0.036 0.000 0.931 262 K CB -0.035 32.449 32.500 -0.027 0.000 0.714 262 K HN 0.215 nan 8.250 nan 0.000 0.440 263 M N 0.189 119.881 119.600 0.153 0.000 2.117 263 M HA -0.162 4.368 4.480 0.083 0.000 0.262 263 M C 2.157 178.545 176.300 0.147 0.000 1.065 263 M CA 1.228 56.638 55.300 0.183 0.000 1.114 263 M CB -0.124 32.565 32.600 0.148 0.000 1.361 263 M HN 0.000 nan 8.290 nan 0.000 0.408 264 V N 0.870 120.892 119.914 0.180 0.000 2.287 264 V HA -0.278 3.892 4.120 0.083 0.000 0.248 264 V C 2.213 178.444 176.094 0.229 0.000 1.053 264 V CA 1.827 64.267 62.300 0.233 0.000 1.027 264 V CB -0.533 31.528 31.823 0.397 0.000 0.646 264 V HN 0.416 nan 8.190 nan 0.000 0.447 265 I N -0.018 120.712 120.570 0.267 0.000 2.179 265 I HA -0.246 3.974 4.170 0.083 0.000 0.242 265 I C 2.312 178.513 176.117 0.140 0.000 1.088 265 I CA 1.696 63.127 61.300 0.219 0.000 1.357 265 I CB -0.514 37.590 38.000 0.174 0.000 1.051 265 I HN 0.314 nan 8.210 nan 0.000 0.409 266 D N 0.875 121.354 120.400 0.131 0.000 2.123 266 D HA -0.156 4.534 4.640 0.083 0.000 0.196 266 D C 2.224 178.563 176.300 0.065 0.000 0.992 266 D CA 1.421 55.481 54.000 0.101 0.000 0.833 266 D CB -0.179 40.699 40.800 0.129 0.000 0.954 266 D HN 0.349 nan 8.370 nan 0.000 0.455 267 I N 0.175 120.784 120.570 0.065 0.000 2.202 267 I HA -0.204 4.016 4.170 0.083 0.000 0.242 267 I C 2.394 178.540 176.117 0.048 0.000 1.091 267 I CA 0.560 61.880 61.300 0.033 0.000 1.368 267 I CB -0.117 37.894 38.000 0.019 0.000 1.058 267 I HN -0.117 nan 8.210 nan 0.000 0.410 268 V N 1.095 121.057 119.914 0.080 0.000 2.358 268 V HA -0.242 3.928 4.120 0.083 0.000 0.246 268 V C 2.343 178.498 176.094 0.101 0.000 1.047 268 V CA 1.512 63.875 62.300 0.105 0.000 1.035 268 V CB -0.520 31.373 31.823 0.117 0.000 0.658 268 V HN 0.376 nan 8.190 nan 0.000 0.452 269 L N 0.310 121.580 121.223 0.078 0.000 2.265 269 L HA -0.107 4.283 4.340 0.083 0.000 0.215 269 L C 2.474 179.367 176.870 0.038 0.000 1.117 269 L CA 1.253 56.126 54.840 0.055 0.000 0.782 269 L CB -0.662 41.425 42.059 0.046 0.000 0.914 269 L HN 0.374 nan 8.230 nan 0.000 0.441 270 A N -0.279 122.555 122.820 0.023 0.000 2.206 270 A HA -0.080 4.290 4.320 0.083 0.000 0.211 270 A C 2.182 179.736 177.584 -0.049 0.000 1.158 270 A CA 1.302 53.320 52.037 -0.031 0.000 0.761 270 A CB -0.642 18.328 19.000 -0.050 0.000 0.801 270 A HN 0.489 nan 8.150 nan 0.000 0.473 271 T N -2.629 111.958 114.554 0.055 0.000 3.113 271 T HA 0.015 4.415 4.350 0.083 0.000 0.256 271 T C 0.498 175.298 174.700 0.166 0.000 1.131 271 T CA 0.309 62.498 62.100 0.148 0.000 1.074 271 T CB -0.316 68.694 68.868 0.237 0.000 0.944 271 T HN 0.300 nan 8.240 nan 0.000 0.516 272 D N 1.398 121.860 120.400 0.102 0.000 2.371 272 D HA 0.057 4.747 4.640 0.083 0.000 0.256 272 D C 1.177 177.537 176.300 0.100 0.000 1.193 272 D CA -0.349 53.712 54.000 0.102 0.000 0.881 272 D CB 0.844 41.680 40.800 0.061 0.000 1.143 272 D HN -0.034 nan 8.370 nan 0.000 0.473 273 M N 2.620 122.306 119.600 0.144 0.000 2.446 273 M HA -0.149 4.381 4.480 0.083 0.000 0.263 273 M C 1.975 178.363 176.300 0.146 0.000 1.066 273 M CA 0.695 56.099 55.300 0.173 0.000 1.087 273 M CB -1.211 31.488 32.600 0.164 0.000 1.406 273 M HN 0.496 nan 8.290 nan 0.000 0.459 274 S N -0.207 115.551 115.700 0.097 0.000 2.474 274 S HA -0.073 4.447 4.470 0.083 0.000 0.235 274 S C 1.569 176.209 174.600 0.068 0.000 0.997 274 S CA 0.677 58.924 58.200 0.078 0.000 0.949 274 S CB -0.198 63.033 63.200 0.053 0.000 0.766 274 S HN 0.521 nan 8.310 nan 0.000 0.517 275 K N -0.338 120.092 120.400 0.051 0.000 2.358 275 K HA 0.144 4.514 4.320 0.083 0.000 0.197 275 K C 1.434 178.024 176.600 -0.016 0.000 1.025 275 K CA 0.282 56.573 56.287 0.006 0.000 1.104 275 K CB -0.075 32.408 32.500 -0.029 0.000 0.855 275 K HN 0.509 nan 8.250 nan 0.000 0.531 276 H N 1.987 121.030 119.070 -0.045 0.000 2.289 276 H HA -0.107 4.499 4.556 0.083 0.000 0.296 276 H C 1.981 177.330 175.328 0.036 0.000 1.091 276 H CA 1.980 58.023 56.048 -0.009 0.000 1.274 276 H CB 0.163 30.019 29.762 0.156 0.000 1.364 276 H HN -0.064 nan 8.280 nan 0.000 0.490 277 M N 0.433 119.987 119.600 -0.078 0.000 2.080 277 M HA -0.174 4.356 4.480 0.083 0.000 0.260 277 M C 1.913 178.144 176.300 -0.115 0.000 1.068 277 M CA 1.285 56.511 55.300 -0.123 0.000 1.109 277 M CB -0.976 31.640 32.600 0.026 0.000 1.342 277 M HN 0.413 nan 8.290 nan 0.000 0.405 278 N N 0.480 119.140 118.700 -0.066 0.000 2.188 278 N HA -0.041 4.749 4.740 0.083 0.000 0.184 278 N C 1.962 177.427 175.510 -0.075 0.000 1.018 278 N CA 0.977 53.995 53.050 -0.052 0.000 0.858 278 N CB -0.315 38.156 38.487 -0.027 0.000 0.989 278 N HN 0.363 nan 8.380 nan 0.000 0.426 279 L N 0.312 121.469 121.223 -0.111 0.000 2.017 279 L HA -0.156 4.234 4.340 0.083 0.000 0.208 279 L C 2.288 179.100 176.870 -0.097 0.000 1.073 279 L CA 0.748 55.525 54.840 -0.106 0.000 0.745 279 L CB -0.388 41.577 42.059 -0.157 0.000 0.894 279 L HN 0.138 nan 8.230 nan 0.000 0.432 280 L N 0.078 121.197 121.223 -0.173 0.000 2.046 280 L HA -0.158 4.232 4.340 0.083 0.000 0.208 280 L C 2.621 179.446 176.870 -0.076 0.000 1.077 280 L CA 2.039 56.795 54.840 -0.140 0.000 0.747 280 L CB -0.780 41.118 42.059 -0.268 0.000 0.896 280 L HN 0.159 nan 8.230 nan 0.000 0.432 281 A N -0.668 122.107 122.820 -0.076 0.000 1.883 281 A HA -0.253 4.117 4.320 0.083 0.000 0.217 281 A C 2.033 179.599 177.584 -0.030 0.000 1.186 281 A CA 2.083 54.096 52.037 -0.040 0.000 0.624 281 A CB -0.936 18.045 19.000 -0.032 0.000 0.822 281 A HN 0.569 nan 8.150 nan 0.000 0.444 282 D N -0.617 119.764 120.400 -0.032 0.000 2.144 282 D HA -0.103 4.587 4.640 0.083 0.000 0.200 282 D C 1.840 178.129 176.300 -0.018 0.000 0.978 282 D CA 1.142 55.129 54.000 -0.022 0.000 0.833 282 D CB -0.345 40.442 40.800 -0.021 0.000 0.961 282 D HN 0.347 nan 8.370 nan 0.000 0.470 283 L N 1.512 122.726 121.223 -0.014 0.000 2.017 283 L HA -0.161 4.229 4.340 0.083 0.000 0.208 283 L C 1.976 178.835 176.870 -0.019 0.000 1.073 283 L CA 1.780 56.619 54.840 -0.002 0.000 0.745 283 L CB -0.303 41.773 42.059 0.028 0.000 0.894 283 L HN -0.158 nan 8.230 nan 0.000 0.432 284 K N -1.342 119.046 120.400 -0.019 0.000 2.063 284 K HA -0.148 4.222 4.320 0.083 0.000 0.208 284 K C 1.900 178.484 176.600 -0.026 0.000 1.048 284 K CA 1.906 58.180 56.287 -0.022 0.000 0.928 284 K CB -0.473 32.018 32.500 -0.015 0.000 0.713 284 K HN 0.388 nan 8.250 nan 0.000 0.442 285 T N 1.749 116.289 114.554 -0.023 0.000 2.720 285 T HA -0.180 4.220 4.350 0.083 0.000 0.268 285 T C 1.731 176.414 174.700 -0.029 0.000 1.037 285 T CA 1.419 63.505 62.100 -0.023 0.000 1.144 285 T CB -0.111 68.747 68.868 -0.018 0.000 0.864 285 T HN 0.273 nan 8.240 nan 0.000 0.444 286 M N 0.813 120.394 119.600 -0.033 0.000 2.117 286 M HA -0.095 4.435 4.480 0.083 0.000 0.262 286 M C 2.144 178.410 176.300 -0.057 0.000 1.065 286 M CA 1.454 56.729 55.300 -0.042 0.000 1.114 286 M CB -0.265 32.309 32.600 -0.043 0.000 1.361 286 M HN 0.067 nan 8.290 nan 0.000 0.408 287 V N 0.904 120.781 119.914 -0.062 0.000 2.343 287 V HA -0.282 3.888 4.120 0.083 0.000 0.247 287 V C 1.956 178.013 176.094 -0.061 0.000 1.051 287 V CA 2.227 64.482 62.300 -0.074 0.000 1.036 287 V CB -0.855 30.924 31.823 -0.072 0.000 0.654 287 V HN 0.547 nan 8.190 nan 0.000 0.451 288 E N 0.158 120.330 120.200 -0.047 0.000 2.204 288 E HA -0.152 4.248 4.350 0.083 0.000 0.195 288 E C 1.720 178.297 176.600 -0.039 0.000 0.990 288 E CA 1.634 58.010 56.400 -0.040 0.000 0.821 288 E CB -0.098 29.584 29.700 -0.030 0.000 0.750 288 E HN 0.786 nan 8.360 nan 0.000 0.477 289 T N -1.675 112.855 114.554 -0.040 0.000 3.228 289 T HA 0.167 4.567 4.350 0.083 0.000 0.278 289 T C 0.205 174.878 174.700 -0.045 0.000 1.014 289 T CA -0.610 61.467 62.100 -0.038 0.000 0.904 289 T CB 0.080 68.930 68.868 -0.030 0.000 1.110 289 T HN -0.113 nan 8.240 nan 0.000 0.541 290 K N 2.191 122.557 120.400 -0.055 0.000 2.511 290 K HA 0.051 4.421 4.320 0.083 0.000 0.280 290 K C -0.517 176.047 176.600 -0.060 0.000 1.008 290 K CA 0.465 56.712 56.287 -0.066 0.000 1.050 290 K CB 0.337 32.790 32.500 -0.080 0.000 0.889 290 K HN 0.356 nan 8.250 nan 0.000 0.484 291 K N 2.871 123.233 120.400 -0.063 0.000 2.375 291 K HA 0.414 4.784 4.320 0.083 0.000 0.249 291 K C -1.060 175.500 176.600 -0.066 0.000 0.942 291 K CA -1.103 55.150 56.287 -0.057 0.000 0.806 291 K CB 2.178 34.648 32.500 -0.050 0.000 1.227 291 K HN 0.456 nan 8.250 nan 0.000 0.430 292 V N -1.807 118.072 119.914 -0.059 0.000 2.823 292 V HA 0.556 4.726 4.120 0.083 0.000 0.312 292 V C 0.236 176.297 176.094 -0.055 0.000 1.072 292 V CA -0.817 61.446 62.300 -0.063 0.000 0.937 292 V CB 1.396 33.184 31.823 -0.057 0.000 1.013 292 V HN 0.968 nan 8.190 nan 0.000 0.430 293 T N 0.045 114.564 114.554 -0.059 0.000 2.753 293 T HA 0.201 4.601 4.350 0.083 0.000 0.309 293 T C 1.413 176.087 174.700 -0.042 0.000 1.043 293 T CA 0.727 62.796 62.100 -0.051 0.000 0.964 293 T CB 0.819 69.653 68.868 -0.057 0.000 1.206 293 T HN 1.127 nan 8.240 nan 0.000 0.528 294 S N -0.197 115.481 115.700 -0.037 0.000 2.383 294 S HA -0.032 4.488 4.470 0.083 0.000 0.229 294 S C 1.192 175.773 174.600 -0.031 0.000 1.030 294 S CA 0.939 59.121 58.200 -0.030 0.000 1.002 294 S CB -0.935 62.249 63.200 -0.027 0.000 0.829 294 S HN 0.728 nan 8.310 nan 0.000 0.467 295 S N -0.155 115.524 115.700 -0.036 0.000 2.626 295 S HA 0.441 4.961 4.470 0.083 0.000 0.257 295 S C 1.042 175.618 174.600 -0.040 0.000 1.288 295 S CA -0.139 58.039 58.200 -0.037 0.000 0.980 295 S CB 0.674 63.849 63.200 -0.041 0.000 0.975 295 S HN 0.504 nan 8.310 nan 0.000 0.577 296 G N 0.314 109.090 108.800 -0.040 0.000 3.496 296 G HA2 0.384 4.393 3.960 0.083 0.000 0.273 296 G HA3 0.384 4.393 3.960 0.083 0.000 0.273 296 G C 0.143 175.011 174.900 -0.055 0.000 1.279 296 G CA -0.201 44.874 45.100 -0.042 0.000 1.041 296 G HN 0.574 nan 8.290 nan 0.000 0.539 297 V N -2.453 117.422 119.914 -0.064 0.000 2.850 297 V HA 0.710 4.880 4.120 0.083 0.000 0.315 297 V C 0.192 176.227 176.094 -0.100 0.000 1.064 297 V CA -1.769 60.481 62.300 -0.084 0.000 0.979 297 V CB 1.852 33.621 31.823 -0.091 0.000 1.039 297 V HN 0.007 nan 8.190 nan 0.000 0.452 298 L N 3.012 124.161 121.223 -0.123 0.000 2.525 298 L HA 0.301 4.691 4.340 0.083 0.000 0.278 298 L C -0.175 176.611 176.870 -0.140 0.000 1.218 298 L CA 0.372 55.132 54.840 -0.134 0.000 0.878 298 L CB 0.552 42.516 42.059 -0.158 0.000 1.127 298 L HN 0.827 nan 8.230 nan 0.000 0.492 299 L N 6.763 127.919 121.223 -0.112 0.000 2.257 299 L HA 0.476 4.866 4.340 0.083 0.000 0.290 299 L C -1.103 175.709 176.870 -0.098 0.000 1.044 299 L CA 0.142 54.921 54.840 -0.101 0.000 0.810 299 L CB 0.535 42.550 42.059 -0.073 0.000 1.193 299 L HN 0.520 nan 8.230 nan 0.000 0.425 300 L N 5.732 126.888 121.223 -0.111 0.000 2.377 300 L HA 0.376 4.766 4.340 0.083 0.000 0.270 300 L C 0.268 177.105 176.870 -0.054 0.000 0.991 300 L CA -0.517 54.272 54.840 -0.085 0.000 0.851 300 L CB 1.464 43.453 42.059 -0.117 0.000 1.218 300 L HN 0.548 nan 8.230 nan 0.000 0.420 301 D N 1.504 121.886 120.400 -0.030 0.000 2.110 301 D HA -0.046 4.644 4.640 0.083 0.000 0.202 301 D C 0.497 176.807 176.300 0.016 0.000 0.975 301 D CA 1.326 55.320 54.000 -0.010 0.000 0.839 301 D CB 0.324 41.119 40.800 -0.008 0.000 0.996 301 D HN 0.664 nan 8.370 nan 0.000 0.464 302 N N -1.653 117.064 118.700 0.028 0.000 2.432 302 N HA 0.078 4.868 4.740 0.083 0.000 0.292 302 N C 0.483 176.050 175.510 0.094 0.000 1.193 302 N CA -0.760 52.331 53.050 0.067 0.000 0.878 302 N CB 0.593 39.117 38.487 0.062 0.000 1.252 302 N HN -0.153 nan 8.380 nan 0.000 0.520 303 Y N 0.634 120.953 120.300 0.032 0.000 2.165 303 Y HA -0.245 4.355 4.550 0.082 0.000 0.286 303 Y C 2.500 178.428 175.900 0.048 0.000 1.155 303 Y CA 2.183 60.309 58.100 0.044 0.000 1.164 303 Y CB -0.537 37.943 38.460 0.033 0.000 0.978 303 Y HN 0.701 nan 8.280 nan 0.000 0.513 304 S N -0.220 115.520 115.700 0.066 0.000 2.365 304 S HA -0.231 4.288 4.470 0.083 0.000 0.225 304 S C 1.781 176.337 174.600 -0.073 0.000 1.039 304 S CA 2.020 60.215 58.200 -0.008 0.000 1.033 304 S CB -0.522 62.712 63.200 0.057 0.000 0.887 304 S HN 0.647 nan 8.310 nan 0.000 0.447 305 D N 0.366 120.743 120.400 -0.038 0.000 2.162 305 D HA 0.015 4.704 4.640 0.083 0.000 0.203 305 D C 2.328 178.615 176.300 -0.021 0.000 0.967 305 D CA 0.707 54.691 54.000 -0.027 0.000 0.840 305 D CB -0.227 40.564 40.800 -0.016 0.000 0.972 305 D HN 0.448 nan 8.370 nan 0.000 0.482 306 R N 0.300 120.781 120.500 -0.033 0.000 2.070 306 R HA -0.081 4.309 4.340 0.083 0.000 0.233 306 R C 2.308 178.599 176.300 -0.014 0.000 1.137 306 R CA 0.665 56.805 56.100 0.066 0.000 0.945 306 R CB -0.362 29.987 30.300 0.082 0.000 0.845 306 R HN 0.094 nan 8.270 nan 0.000 0.430 307 I N 1.372 121.754 120.570 -0.314 0.000 2.361 307 I HA -0.242 3.978 4.170 0.083 0.000 0.251 307 I C 2.383 178.408 176.117 -0.153 0.000 1.133 307 I CA 1.445 62.534 61.300 -0.351 0.000 1.413 307 I CB -0.237 37.332 38.000 -0.718 0.000 1.073 307 I HN 0.169 nan 8.210 nan 0.000 0.424 308 Q N -0.496 119.243 119.800 -0.101 0.000 2.079 308 Q HA -0.158 4.231 4.340 0.083 0.000 0.200 308 Q C 2.214 178.233 176.000 0.033 0.000 0.974 308 Q CA 1.951 57.736 55.803 -0.032 0.000 0.840 308 Q CB 0.027 28.753 28.738 -0.021 0.000 0.898 308 Q HN 0.416 nan 8.270 nan 0.000 0.430 309 V N 0.822 120.786 119.914 0.084 0.000 2.358 309 V HA -0.266 3.904 4.120 0.083 0.000 0.246 309 V C 2.238 178.436 176.094 0.173 0.000 1.047 309 V CA 1.466 63.890 62.300 0.207 0.000 1.035 309 V CB -0.445 31.557 31.823 0.297 0.000 0.658 309 V HN 0.404 nan 8.190 nan 0.000 0.452 310 L N -0.636 120.591 121.223 0.008 0.000 2.046 310 L HA -0.234 4.156 4.340 0.083 0.000 0.208 310 L C 2.672 179.490 176.870 -0.087 0.000 1.077 310 L CA 1.610 56.368 54.840 -0.137 0.000 0.747 310 L CB -0.616 41.295 42.059 -0.247 0.000 0.896 310 L HN 0.377 nan 8.230 nan 0.000 0.432 311 Q N -0.261 119.508 119.800 -0.051 0.000 2.050 311 Q HA -0.179 4.211 4.340 0.083 0.000 0.202 311 Q C 2.034 178.018 176.000 -0.028 0.000 0.980 311 Q CA 1.381 57.159 55.803 -0.041 0.000 0.840 311 Q CB -0.145 28.570 28.738 -0.039 0.000 0.898 311 Q HN 0.484 nan 8.270 nan 0.000 0.424 312 N N 0.355 119.059 118.700 0.007 0.000 2.309 312 N HA -0.123 4.667 4.740 0.083 0.000 0.182 312 N C 1.669 177.029 175.510 -0.249 0.000 1.018 312 N CA 0.868 53.926 53.050 0.013 0.000 0.876 312 N CB -0.082 38.495 38.487 0.149 0.000 0.972 312 N HN 0.296 nan 8.380 nan 0.000 0.434 313 M N 0.587 120.002 119.600 -0.309 0.000 2.077 313 M HA -0.118 4.412 4.480 0.083 0.000 0.261 313 M C 1.753 177.786 176.300 -0.446 0.000 1.070 313 M CA 1.373 56.269 55.300 -0.673 0.000 1.125 313 M CB 0.035 32.451 32.600 -0.307 0.000 1.339 313 M HN -0.155 nan 8.290 nan 0.000 0.409 314 V N -0.110 119.660 119.914 -0.240 0.000 2.515 314 V HA -0.264 3.906 4.120 0.083 0.000 0.250 314 V C 2.352 178.356 176.094 -0.150 0.000 1.058 314 V CA 2.179 64.366 62.300 -0.188 0.000 1.064 314 V CB -1.267 30.472 31.823 -0.139 0.000 0.675 314 V HN 0.609 nan 8.190 nan 0.000 0.461 315 H N -0.515 118.430 119.070 -0.209 0.000 2.353 315 H HA -0.167 4.439 4.556 0.082 0.000 0.300 315 H C 2.241 177.458 175.328 -0.184 0.000 1.090 315 H CA 2.146 58.112 56.048 -0.137 0.000 1.327 315 H CB -0.575 29.140 29.762 -0.079 0.000 1.383 315 H HN 0.395 nan 8.280 nan 0.000 0.508 316 C N 0.280 119.321 119.300 -0.430 0.000 2.429 316 C HA 0.024 4.534 4.460 0.083 0.000 0.277 316 C C 3.101 177.994 174.990 -0.161 0.000 1.262 316 C CA 0.999 59.623 59.018 -0.656 0.000 1.733 316 C CB -1.315 25.581 27.740 -1.407 0.000 2.010 316 C HN 0.782 nan 8.230 nan 0.000 0.483 317 A N 0.231 122.959 122.820 -0.153 0.000 1.902 317 A HA -0.227 4.143 4.320 0.083 0.000 0.217 317 A C 1.859 179.392 177.584 -0.084 0.000 1.181 317 A CA 2.270 54.298 52.037 -0.015 0.000 0.623 317 A CB -0.707 18.228 19.000 -0.108 0.000 0.818 317 A HN 0.564 nan 8.150 nan 0.000 0.443 318 D N -0.334 119.986 120.400 -0.133 0.000 2.178 318 D HA -0.064 4.626 4.640 0.083 0.000 0.201 318 D C 1.045 177.379 176.300 0.056 0.000 0.980 318 D CA 0.875 54.844 54.000 -0.052 0.000 0.842 318 D CB -0.109 40.685 40.800 -0.011 0.000 0.948 318 D HN 0.393 nan 8.370 nan 0.000 0.472 319 L N 0.409 121.636 121.223 0.007 0.000 3.034 319 L HA 0.234 4.624 4.340 0.083 0.000 0.245 319 L C 1.201 178.191 176.870 0.199 0.000 1.295 319 L CA -0.069 54.818 54.840 0.077 0.000 1.068 319 L CB 0.309 42.328 42.059 -0.067 0.000 1.426 319 L HN 0.002 nan 8.230 nan 0.000 0.531 320 S N -3.237 112.553 115.700 0.150 0.000 2.535 320 S HA 0.001 4.521 4.470 0.083 0.000 0.214 320 S C 1.199 175.717 174.600 -0.137 0.000 0.980 320 S CA -0.171 58.111 58.200 0.135 0.000 0.907 320 S CB -0.217 63.121 63.200 0.230 0.000 0.790 320 S HN 0.503 nan 8.310 nan 0.000 0.510 321 N N 3.066 121.670 118.700 -0.160 0.000 2.037 321 N HA -0.095 4.695 4.740 0.083 0.000 0.196 321 N C -1.315 173.977 175.510 -0.363 0.000 1.034 321 N CA 1.720 54.670 53.050 -0.167 0.000 0.861 321 N CB -0.945 37.534 38.487 -0.013 0.000 1.039 321 N HN 0.423 nan 8.380 nan 0.000 0.427 322 P HA -0.069 nan 4.420 nan 0.000 0.230 322 P C 0.930 177.867 177.300 -0.604 0.000 1.158 322 P CA 1.176 63.552 63.100 -1.207 0.000 0.769 322 P CB -0.030 31.268 31.700 -0.671 0.000 0.807 323 T N -5.226 109.085 114.554 -0.404 0.000 3.086 323 T HA 0.162 4.562 4.350 0.083 0.000 0.250 323 T C 0.802 175.505 174.700 0.005 0.000 1.074 323 T CA -0.115 61.824 62.100 -0.268 0.000 0.988 323 T CB -0.231 68.305 68.868 -0.554 0.000 0.988 323 T HN -0.167 nan 8.240 nan 0.000 0.530 324 K N 2.023 122.389 120.400 -0.057 0.000 2.090 324 K HA 0.469 4.839 4.320 0.083 0.000 0.249 324 K C -2.845 173.800 176.600 0.075 0.000 0.995 324 K CA -2.798 53.482 56.287 -0.011 0.000 0.914 324 K CB 0.466 32.932 32.500 -0.056 0.000 1.057 324 K HN 0.002 nan 8.250 nan 0.000 0.462 325 P HA -0.099 nan 4.420 nan 0.000 0.261 325 P C 0.947 178.295 177.300 0.080 0.000 1.173 325 P CA 0.047 63.190 63.100 0.071 0.000 0.760 325 P CB 0.358 32.096 31.700 0.063 0.000 0.783 326 L N 4.175 125.415 121.223 0.028 0.000 2.064 326 L HA -0.280 4.110 4.340 0.083 0.000 0.216 326 L C 2.260 179.053 176.870 -0.127 0.000 1.077 326 L CA 1.974 56.778 54.840 -0.061 0.000 0.766 326 L CB -1.089 40.788 42.059 -0.304 0.000 0.890 326 L HN 0.486 nan 8.230 nan 0.000 0.435 327 Q N -0.897 118.829 119.800 -0.123 0.000 2.135 327 Q HA -0.231 4.158 4.340 0.083 0.000 0.204 327 Q C 2.208 178.157 176.000 -0.084 0.000 0.981 327 Q CA 2.184 57.904 55.803 -0.139 0.000 0.856 327 Q CB -0.135 28.540 28.738 -0.106 0.000 0.902 327 Q HN 0.653 nan 8.270 nan 0.000 0.425 328 L N -0.576 120.668 121.223 0.035 0.000 2.102 328 L HA -0.127 4.263 4.340 0.083 0.000 0.202 328 L C 2.520 179.524 176.870 0.224 0.000 1.076 328 L CA 0.779 55.689 54.840 0.116 0.000 0.761 328 L CB -0.710 41.473 42.059 0.206 0.000 0.921 328 L HN 0.264 nan 8.230 nan 0.000 0.444 329 Y N 1.762 122.159 120.300 0.162 0.000 2.081 329 Y HA -0.288 4.311 4.550 0.082 0.000 0.280 329 Y C 2.681 178.719 175.900 0.230 0.000 1.163 329 Y CA 1.563 59.829 58.100 0.277 0.000 1.135 329 Y CB -0.492 38.090 38.460 0.202 0.000 0.970 329 Y HN 0.065 nan 8.280 nan 0.000 0.498 330 R N -0.104 120.405 120.500 0.015 0.000 2.152 330 R HA -0.182 4.208 4.340 0.083 0.000 0.232 330 R C 2.209 178.467 176.300 -0.071 0.000 1.117 330 R CA 1.580 57.618 56.100 -0.104 0.000 0.981 330 R CB -0.313 29.820 30.300 -0.277 0.000 0.870 330 R HN 0.578 nan 8.270 nan 0.000 0.451 331 Q N -0.857 118.842 119.800 -0.169 0.000 2.123 331 Q HA -0.148 4.242 4.340 0.083 0.000 0.199 331 Q C 1.725 177.604 176.000 -0.200 0.000 0.966 331 Q CA 1.266 56.838 55.803 -0.386 0.000 0.845 331 Q CB -0.044 28.157 28.738 -0.895 0.000 0.907 331 Q HN 0.458 nan 8.270 nan 0.000 0.439 332 W N 0.506 121.912 121.300 0.177 0.000 2.379 332 W HA -0.140 4.568 4.660 0.080 0.000 0.307 332 W C 2.434 179.041 176.519 0.147 0.000 1.200 332 W CA 1.041 58.555 57.345 0.282 0.000 1.297 332 W CB -0.253 29.437 29.460 0.383 0.000 1.140 332 W HN 0.057 nan 8.180 nan 0.000 0.507 333 T N 0.209 114.951 114.554 0.313 0.000 2.684 333 T HA -0.224 4.176 4.350 0.083 0.000 0.267 333 T C 1.014 175.690 174.700 -0.039 0.000 1.036 333 T CA 1.878 64.018 62.100 0.065 0.000 1.148 333 T CB -0.568 68.309 68.868 0.015 0.000 0.863 333 T HN 0.032 nan 8.240 nan 0.000 0.436 334 D N 0.693 121.090 120.400 -0.006 0.000 2.149 334 D HA -0.039 4.651 4.640 0.083 0.000 0.198 334 D C 2.398 178.662 176.300 -0.060 0.000 0.990 334 D CA 0.951 54.925 54.000 -0.043 0.000 0.839 334 D CB -0.199 40.564 40.800 -0.062 0.000 0.948 334 D HN 0.343 nan 8.370 nan 0.000 0.460 335 R N -0.208 120.292 120.500 0.001 0.000 2.062 335 R HA -0.020 4.370 4.340 0.083 0.000 0.229 335 R C 2.281 178.562 176.300 -0.031 0.000 1.128 335 R CA 0.483 56.614 56.100 0.052 0.000 0.960 335 R CB -0.323 30.103 30.300 0.210 0.000 0.855 335 R HN 0.126 nan 8.270 nan 0.000 0.432 336 I N 0.625 121.099 120.570 -0.160 0.000 2.394 336 I HA -0.216 4.003 4.170 0.083 0.000 0.251 336 I C 1.826 177.444 176.117 -0.831 0.000 1.136 336 I CA 1.423 62.320 61.300 -0.673 0.000 1.425 336 I CB 0.034 37.347 38.000 -1.145 0.000 1.079 336 I HN 0.122 nan 8.210 nan 0.000 0.425 337 M N -0.341 118.887 119.600 -0.621 0.000 2.132 337 M HA -0.173 4.357 4.480 0.083 0.000 0.263 337 M C 2.231 178.135 176.300 -0.660 0.000 1.065 337 M CA 1.452 56.296 55.300 -0.760 0.000 1.122 337 M CB -1.396 30.877 32.600 -0.545 0.000 1.365 337 M HN 0.361 nan 8.290 nan 0.000 0.411 338 E N 0.264 120.304 120.200 -0.267 0.000 2.110 338 E HA -0.240 4.160 4.350 0.083 0.000 0.193 338 E C 1.933 178.525 176.600 -0.014 0.000 0.988 338 E CA 1.371 57.746 56.400 -0.041 0.000 0.804 338 E CB 0.083 29.786 29.700 0.006 0.000 0.745 338 E HN 0.565 nan 8.360 nan 0.000 0.458 339 E N -0.733 119.425 120.200 -0.069 0.000 2.072 339 E HA -0.161 4.239 4.350 0.083 0.000 0.190 339 E C 1.808 178.491 176.600 0.139 0.000 0.982 339 E CA 0.769 57.190 56.400 0.035 0.000 0.803 339 E CB -0.054 29.668 29.700 0.037 0.000 0.755 339 E HN 0.218 nan 8.360 nan 0.000 0.453 340 F N 0.185 120.013 119.950 -0.204 0.000 2.134 340 F HA -0.167 4.408 4.527 0.080 0.000 0.299 340 F C 2.040 177.807 175.800 -0.054 0.000 1.097 340 F CA 0.891 58.769 58.000 -0.203 0.000 1.264 340 F CB -0.888 37.886 39.000 -0.376 0.000 1.001 340 F HN 0.118 nan 8.300 nan 0.000 0.479 341 F N 0.279 120.320 119.950 0.152 0.000 2.186 341 F HA -0.118 4.458 4.527 0.083 0.000 0.299 341 F C 2.423 178.233 175.800 0.017 0.000 1.090 341 F CA 0.810 58.836 58.000 0.044 0.000 1.307 341 F CB -1.308 37.695 39.000 0.004 0.000 1.019 341 F HN -0.072 nan 8.300 nan 0.000 0.489 342 R N -0.063 120.561 120.500 0.207 0.000 2.081 342 R HA -0.204 4.186 4.340 0.083 0.000 0.235 342 R C 2.196 178.528 176.300 0.053 0.000 1.131 342 R CA 1.510 57.674 56.100 0.108 0.000 0.960 342 R CB -0.591 29.755 30.300 0.078 0.000 0.856 342 R HN 0.367 nan 8.270 nan 0.000 0.436 343 Q N 0.091 119.908 119.800 0.028 0.000 2.084 343 Q HA -0.122 4.268 4.340 0.083 0.000 0.202 343 Q C 2.042 178.058 176.000 0.026 0.000 0.978 343 Q CA 1.748 57.505 55.803 -0.077 0.000 0.844 343 Q CB -0.210 28.458 28.738 -0.116 0.000 0.898 343 Q HN 0.423 nan 8.270 nan 0.000 0.426 344 G N 0.622 109.472 108.800 0.084 0.000 2.440 344 G HA2 -0.275 3.735 3.960 0.083 0.000 0.218 344 G HA3 -0.275 3.735 3.960 0.083 0.000 0.218 344 G C 0.932 175.886 174.900 0.091 0.000 1.154 344 G CA 1.096 46.257 45.100 0.101 0.000 0.767 344 G HN 0.394 nan 8.290 nan 0.000 0.552 345 D N 0.342 120.789 120.400 0.079 0.000 2.178 345 D HA -0.026 4.664 4.640 0.083 0.000 0.202 345 D C 2.698 179.052 176.300 0.090 0.000 0.974 345 D CA 0.536 54.577 54.000 0.069 0.000 0.841 345 D CB -0.181 40.651 40.800 0.054 0.000 0.953 345 D HN 0.293 nan 8.370 nan 0.000 0.478 346 R N 0.613 121.174 120.500 0.102 0.000 2.090 346 R HA -0.021 4.369 4.340 0.083 0.000 0.228 346 R C 2.174 178.611 176.300 0.228 0.000 1.110 346 R CA 0.802 56.994 56.100 0.155 0.000 0.973 346 R CB -0.076 30.304 30.300 0.134 0.000 0.869 346 R HN 0.297 nan 8.270 nan 0.000 0.440 347 E N 0.418 120.770 120.200 0.253 0.000 2.077 347 E HA -0.204 4.196 4.350 0.083 0.000 0.193 347 E C 2.084 178.757 176.600 0.121 0.000 0.989 347 E CA 0.875 57.410 56.400 0.225 0.000 0.800 347 E CB -0.083 29.741 29.700 0.205 0.000 0.746 347 E HN 0.213 nan 8.360 nan 0.000 0.452 348 R N 1.291 121.854 120.500 0.105 0.000 2.073 348 R HA -0.191 4.199 4.340 0.083 0.000 0.234 348 R C 1.972 178.314 176.300 0.069 0.000 1.134 348 R CA 1.665 57.813 56.100 0.080 0.000 0.952 348 R CB 0.004 30.355 30.300 0.085 0.000 0.850 348 R HN 0.187 nan 8.270 nan 0.000 0.433 349 E N -0.066 120.181 120.200 0.078 0.000 2.085 349 E HA -0.210 4.190 4.350 0.083 0.000 0.194 349 E C 1.870 178.502 176.600 0.053 0.000 0.994 349 E CA 1.283 57.722 56.400 0.065 0.000 0.801 349 E CB -0.032 29.712 29.700 0.074 0.000 0.743 349 E HN 0.354 nan 8.360 nan 0.000 0.453 350 R N -0.244 120.292 120.500 0.060 0.000 2.320 350 R HA 0.092 4.482 4.340 0.083 0.000 0.211 350 R C 0.829 177.136 176.300 0.013 0.000 0.931 350 R CA 0.420 56.538 56.100 0.031 0.000 1.071 350 R CB 0.362 30.674 30.300 0.020 0.000 1.025 350 R HN 0.191 nan 8.270 nan 0.000 0.495 351 G N 1.715 110.530 108.800 0.024 0.000 2.295 351 G HA2 -0.306 3.704 3.960 0.083 0.000 0.287 351 G HA3 -0.306 3.704 3.960 0.083 0.000 0.287 351 G C -0.014 174.889 174.900 0.005 0.000 1.055 351 G CA 0.259 45.367 45.100 0.014 0.000 0.922 351 G HN 0.199 nan 8.290 nan 0.000 0.503 352 M N -0.453 119.154 119.600 0.012 0.000 2.528 352 M HA 0.412 4.942 4.480 0.083 0.000 0.318 352 M C 0.611 176.921 176.300 0.017 0.000 1.195 352 M CA -0.741 54.558 55.300 -0.001 0.000 1.000 352 M CB 1.393 33.984 32.600 -0.015 0.000 1.615 352 M HN 0.299 nan 8.290 nan 0.000 0.469 353 E N 1.985 122.190 120.200 0.008 0.000 2.376 353 E HA 0.138 4.538 4.350 0.083 0.000 0.266 353 E C -1.119 175.498 176.600 0.029 0.000 1.009 353 E CA -0.180 56.229 56.400 0.015 0.000 0.902 353 E CB 0.586 30.289 29.700 0.004 0.000 0.972 353 E HN 0.483 nan 8.360 nan 0.000 0.439 354 I N 3.751 124.342 120.570 0.035 0.000 2.556 354 I HA -0.015 4.205 4.170 0.083 0.000 0.284 354 I C 0.645 176.773 176.117 0.019 0.000 1.114 354 I CA -0.165 61.161 61.300 0.043 0.000 1.418 354 I CB 1.131 39.161 38.000 0.050 0.000 1.394 354 I HN 0.488 nan 8.210 nan 0.000 0.552 355 S N 7.179 122.883 115.700 0.006 0.000 2.584 355 S HA 0.139 4.658 4.470 0.083 0.000 0.270 355 S C -2.145 172.406 174.600 -0.082 0.000 1.346 355 S CA -0.791 57.379 58.200 -0.050 0.000 1.018 355 S CB 0.253 63.397 63.200 -0.093 0.000 0.899 355 S HN 0.414 nan 8.310 nan 0.000 0.542 356 P HA 0.090 nan 4.420 nan 0.000 0.262 356 P C 0.251 177.465 177.300 -0.142 0.000 1.182 356 P CA 0.568 63.612 63.100 -0.093 0.000 0.761 356 P CB 0.051 31.696 31.700 -0.092 0.000 0.795 357 M N -0.204 119.380 119.600 -0.026 0.000 2.908 357 M HA -0.254 4.276 4.480 0.083 0.000 0.191 357 M C 0.098 176.472 176.300 0.124 0.000 0.619 357 M CA 0.608 55.945 55.300 0.062 0.000 0.709 357 M CB -2.610 30.033 32.600 0.072 0.000 2.554 357 M HN 0.348 nan 8.290 nan 0.000 0.356 358 C N 0.047 119.390 119.300 0.071 0.000 2.906 358 C HA 0.186 4.696 4.460 0.083 0.000 0.274 358 C C 0.942 176.108 174.990 0.294 0.000 1.257 358 C CA -0.299 58.825 59.018 0.177 0.000 1.695 358 C CB -0.434 27.305 27.740 -0.002 0.000 1.958 358 C HN 0.425 nan 8.230 nan 0.000 0.619 359 D N 1.735 122.264 120.400 0.215 0.000 2.428 359 D HA 0.086 4.776 4.640 0.083 0.000 0.221 359 D C 1.228 177.442 176.300 -0.142 0.000 1.123 359 D CA -0.026 54.006 54.000 0.054 0.000 0.869 359 D CB 0.709 41.542 40.800 0.055 0.000 1.032 359 D HN 0.498 nan 8.370 nan 0.000 0.506 360 K N 2.800 122.854 120.400 -0.577 0.000 2.360 360 K HA -0.152 4.218 4.320 0.083 0.000 0.201 360 K C 0.687 176.898 176.600 -0.648 0.000 1.046 360 K CA 1.003 56.587 56.287 -1.172 0.000 0.945 360 K CB -0.005 31.731 32.500 -1.274 0.000 0.750 360 K HN 0.405 nan 8.250 nan 0.000 0.464 361 H N 0.556 119.501 119.070 -0.208 0.000 2.551 361 H HA 0.177 4.783 4.556 0.084 0.000 0.266 361 H C 0.022 175.308 175.328 -0.070 0.000 0.964 361 H CA 0.284 56.261 56.048 -0.119 0.000 1.180 361 H CB 0.361 30.078 29.762 -0.076 0.000 1.408 361 H HN 0.250 nan 8.280 nan 0.000 0.563 362 N N 0.678 119.396 118.700 0.030 0.000 2.711 362 N HA 0.373 5.163 4.740 0.083 0.000 0.263 362 N C -0.963 174.583 175.510 0.059 0.000 1.667 362 N CA 0.013 53.091 53.050 0.046 0.000 0.785 362 N CB 1.657 40.178 38.487 0.056 0.000 1.231 362 N HN 0.108 nan 8.380 nan 0.000 0.503 363 A N -0.066 122.790 122.820 0.061 0.000 2.384 363 A HA 0.829 5.199 4.320 0.083 0.000 0.312 363 A C -0.222 177.435 177.584 0.121 0.000 1.113 363 A CA -0.541 51.583 52.037 0.146 0.000 0.779 363 A CB 1.186 20.366 19.000 0.300 0.000 1.307 363 A HN 0.092 nan 8.150 nan 0.000 0.436 364 S N 1.018 116.795 115.700 0.128 0.000 2.204 364 S HA 0.226 4.746 4.470 0.083 0.000 0.147 364 S C 0.958 175.615 174.600 0.095 0.000 1.711 364 S CA -0.421 57.836 58.200 0.096 0.000 1.274 364 S CB 0.615 63.858 63.200 0.072 0.000 1.257 364 S HN 0.560 nan 8.310 nan 0.000 0.404 365 V N 1.812 121.796 119.914 0.116 0.000 2.250 365 V HA -0.297 3.873 4.120 0.083 0.000 0.250 365 V C 2.288 178.395 176.094 0.022 0.000 1.060 365 V CA 2.173 64.516 62.300 0.070 0.000 1.030 365 V CB -0.593 31.295 31.823 0.108 0.000 0.643 365 V HN 0.559 nan 8.190 nan 0.000 0.445 366 E N 0.122 120.379 120.200 0.095 0.000 2.031 366 E HA -0.224 4.176 4.350 0.083 0.000 0.193 366 E C 2.255 178.904 176.600 0.081 0.000 0.994 366 E CA 1.521 58.008 56.400 0.145 0.000 0.800 366 E CB -0.375 29.430 29.700 0.176 0.000 0.752 366 E HN 0.588 nan 8.360 nan 0.000 0.447 367 K N 0.385 120.831 120.400 0.077 0.000 2.152 367 K HA -0.111 4.259 4.320 0.083 0.000 0.206 367 K C 2.033 178.682 176.600 0.081 0.000 1.048 367 K CA 1.448 57.783 56.287 0.080 0.000 0.933 367 K CB -0.033 32.508 32.500 0.070 0.000 0.721 367 K HN -0.009 nan 8.250 nan 0.000 0.447 368 S N 0.695 116.428 115.700 0.055 0.000 2.402 368 S HA -0.076 4.444 4.470 0.083 0.000 0.229 368 S C 1.762 176.406 174.600 0.073 0.000 1.021 368 S CA 0.751 58.985 58.200 0.056 0.000 0.974 368 S CB -0.060 63.156 63.200 0.027 0.000 0.800 368 S HN 0.343 nan 8.310 nan 0.000 0.484 369 Q N 0.768 120.554 119.800 -0.024 0.000 2.119 369 Q HA 0.019 4.409 4.340 0.083 0.000 0.201 369 Q C 2.410 178.506 176.000 0.160 0.000 0.972 369 Q CA 0.910 56.699 55.803 -0.023 0.000 0.847 369 Q CB -0.752 27.615 28.738 -0.619 0.000 0.903 369 Q HN 0.421 nan 8.270 nan 0.000 0.433 370 V N 0.272 120.272 119.914 0.143 0.000 2.295 370 V HA -0.195 3.975 4.120 0.083 0.000 0.246 370 V C 2.300 178.526 176.094 0.219 0.000 1.049 370 V CA 1.989 64.403 62.300 0.190 0.000 1.024 370 V CB -1.207 30.714 31.823 0.164 0.000 0.648 370 V HN 0.424 nan 8.190 nan 0.000 0.447 371 G N -0.889 108.059 108.800 0.246 0.000 2.402 371 G HA2 -0.289 3.720 3.960 0.083 0.000 0.216 371 G HA3 -0.289 3.720 3.960 0.083 0.000 0.216 371 G C 1.532 176.682 174.900 0.417 0.000 1.162 371 G CA 0.856 46.169 45.100 0.355 0.000 0.777 371 G HN 0.443 nan 8.290 nan 0.000 0.539 372 F N 1.649 121.694 119.950 0.157 0.000 2.095 372 F HA -0.038 4.540 4.527 0.084 0.000 0.298 372 F C 2.409 178.303 175.800 0.156 0.000 1.104 372 F CA 0.933 59.011 58.000 0.130 0.000 1.232 372 F CB -0.382 38.659 39.000 0.069 0.000 0.987 372 F HN 0.124 nan 8.300 nan 0.000 0.475 373 I N -0.010 120.607 120.570 0.080 0.000 2.202 373 I HA -0.284 3.935 4.170 0.083 0.000 0.242 373 I C 2.093 178.240 176.117 0.050 0.000 1.091 373 I CA 1.556 62.845 61.300 -0.018 0.000 1.368 373 I CB -0.600 37.458 38.000 0.098 0.000 1.058 373 I HN 0.028 nan 8.210 nan 0.000 0.410 374 D N 0.176 120.622 120.400 0.076 0.000 2.117 374 D HA -0.191 4.499 4.640 0.083 0.000 0.197 374 D C 1.885 178.077 176.300 -0.179 0.000 0.987 374 D CA 1.766 55.719 54.000 -0.077 0.000 0.829 374 D CB -0.204 40.504 40.800 -0.154 0.000 0.961 374 D HN 0.407 nan 8.370 nan 0.000 0.460 375 Y N -0.671 119.681 120.300 0.086 0.000 2.497 375 Y HA 0.289 4.889 4.550 0.083 0.000 0.265 375 Y C 2.022 177.989 175.900 0.112 0.000 1.111 375 Y CA 0.090 58.253 58.100 0.105 0.000 1.288 375 Y CB 0.542 39.070 38.460 0.113 0.000 1.082 375 Y HN -0.069 nan 8.280 nan 0.000 0.536 376 I N -2.695 117.968 120.570 0.155 0.000 3.669 376 I HA -0.046 4.173 4.170 0.083 0.000 0.255 376 I C 1.700 177.782 176.117 -0.059 0.000 1.144 376 I CA 0.240 61.557 61.300 0.029 0.000 1.447 376 I CB -0.258 37.697 38.000 -0.076 0.000 1.622 376 I HN -0.253 nan 8.210 nan 0.000 0.435 377 V N 1.352 121.104 119.914 -0.270 0.000 2.270 377 V HA -0.283 3.887 4.120 0.083 0.000 0.245 377 V C 2.490 178.649 176.094 0.108 0.000 1.043 377 V CA 2.173 64.382 62.300 -0.151 0.000 1.014 377 V CB -1.002 30.589 31.823 -0.386 0.000 0.645 377 V HN 0.478 nan 8.190 nan 0.000 0.447 378 H N 0.866 119.947 119.070 0.017 0.000 2.321 378 H HA -0.088 4.517 4.556 0.083 0.000 0.300 378 H C 0.032 175.425 175.328 0.108 0.000 1.087 378 H CA 2.159 58.254 56.048 0.078 0.000 1.319 378 H CB -0.964 28.813 29.762 0.026 0.000 1.379 378 H HN 0.314 nan 8.280 nan 0.000 0.501 379 P HA -0.155 nan 4.420 nan 0.000 0.215 379 P C 1.929 179.290 177.300 0.100 0.000 1.153 379 P CA 0.953 64.148 63.100 0.159 0.000 0.853 379 P CB -0.149 31.648 31.700 0.163 0.000 0.788 380 L N -1.742 119.549 121.223 0.114 0.000 2.005 380 L HA -0.054 4.335 4.340 0.083 0.000 0.207 380 L C 2.046 178.892 176.870 -0.041 0.000 1.072 380 L CA 1.799 56.664 54.840 0.042 0.000 0.744 380 L CB -1.480 40.595 42.059 0.026 0.000 0.895 380 L HN -0.047 nan 8.230 nan 0.000 0.433 381 W N 0.333 121.609 121.300 -0.041 0.000 2.425 381 W HA -0.102 4.607 4.660 0.082 0.000 0.277 381 W C 2.648 179.134 176.519 -0.055 0.000 1.231 381 W CA 1.394 58.717 57.345 -0.037 0.000 1.248 381 W CB -0.088 29.300 29.460 -0.121 0.000 1.117 381 W HN 0.327 nan 8.180 nan 0.000 0.568 382 E N -0.377 119.832 120.200 0.015 0.000 2.106 382 E HA -0.180 4.220 4.350 0.083 0.000 0.192 382 E C 1.796 178.417 176.600 0.034 0.000 0.984 382 E CA 1.879 58.254 56.400 -0.042 0.000 0.806 382 E CB -0.073 29.566 29.700 -0.101 0.000 0.750 382 E HN 0.102 nan 8.360 nan 0.000 0.458 383 T N 0.707 115.286 114.554 0.041 0.000 2.737 383 T HA -0.163 4.236 4.350 0.083 0.000 0.265 383 T C 1.275 175.989 174.700 0.022 0.000 1.038 383 T CA 1.027 63.142 62.100 0.025 0.000 1.144 383 T CB -0.483 68.401 68.868 0.027 0.000 0.866 383 T HN 0.428 nan 8.240 nan 0.000 0.434 384 W N 2.215 123.440 121.300 -0.126 0.000 2.358 384 W HA -0.126 4.585 4.660 0.085 0.000 0.303 384 W C 2.504 178.986 176.519 -0.061 0.000 1.208 384 W CA 1.276 58.525 57.345 -0.160 0.000 1.274 384 W CB -0.504 28.726 29.460 -0.384 0.000 1.138 384 W HN 0.304 nan 8.180 nan 0.000 0.515 385 A N 0.628 123.519 122.820 0.119 0.000 1.978 385 A HA -0.254 4.116 4.320 0.083 0.000 0.220 385 A C 1.671 179.247 177.584 -0.014 0.000 1.170 385 A CA 2.172 54.253 52.037 0.072 0.000 0.636 385 A CB -0.985 18.096 19.000 0.134 0.000 0.810 385 A HN 0.248 nan 8.150 nan 0.000 0.448 386 D N -0.696 119.682 120.400 -0.037 0.000 2.149 386 D HA -0.084 4.606 4.640 0.083 0.000 0.201 386 D C 1.837 178.066 176.300 -0.120 0.000 0.972 386 D CA 1.026 54.994 54.000 -0.053 0.000 0.835 386 D CB -0.280 40.482 40.800 -0.063 0.000 0.966 386 D HN 0.370 nan 8.370 nan 0.000 0.476 387 L N 0.823 121.901 121.223 -0.243 0.000 2.046 387 L HA -0.117 4.272 4.340 0.083 0.000 0.208 387 L C 1.804 178.469 176.870 -0.342 0.000 1.077 387 L CA 1.329 55.967 54.840 -0.337 0.000 0.747 387 L CB -0.106 41.623 42.059 -0.550 0.000 0.896 387 L HN 0.025 nan 8.230 nan 0.000 0.432 388 V N -3.157 116.515 119.914 -0.404 0.000 3.177 388 V HA 0.187 4.357 4.120 0.083 0.000 0.342 388 V C 0.974 176.989 176.094 -0.132 0.000 1.379 388 V CA -0.673 61.454 62.300 -0.288 0.000 1.191 388 V CB -1.515 30.092 31.823 -0.360 0.000 1.167 388 V HN 0.395 nan 8.190 nan 0.000 0.471 389 H N 4.167 123.141 119.070 -0.159 0.000 3.140 389 H HA 0.082 4.688 4.556 0.083 0.000 0.316 389 H C -1.786 173.494 175.328 -0.080 0.000 0.986 389 H CA 0.291 56.280 56.048 -0.098 0.000 1.397 389 H CB 1.749 31.461 29.762 -0.083 0.000 1.377 389 H HN 0.375 nan 8.280 nan 0.000 0.585 390 P HA 0.108 nan 4.420 nan 0.000 0.266 390 P C 0.097 177.228 177.300 -0.282 0.000 1.561 390 P CA -0.263 62.409 63.100 -0.713 0.000 1.089 390 P CB 0.404 31.598 31.700 -0.842 0.000 1.534 391 D N 1.852 122.142 120.400 -0.182 0.000 2.158 391 D HA -0.151 4.539 4.640 0.083 0.000 0.197 391 D C 1.586 177.834 176.300 -0.087 0.000 0.995 391 D CA 1.638 55.572 54.000 -0.110 0.000 0.846 391 D CB -0.404 40.353 40.800 -0.072 0.000 0.941 391 D HN 0.258 nan 8.370 nan 0.000 0.456 392 A N -0.014 122.774 122.820 -0.052 0.000 2.507 392 A HA 0.126 4.496 4.320 0.083 0.000 0.270 392 A C 1.681 179.235 177.584 -0.050 0.000 1.318 392 A CA -0.150 51.869 52.037 -0.030 0.000 0.924 392 A CB 0.191 19.288 19.000 0.162 0.000 1.061 392 A HN -0.066 nan 8.150 nan 0.000 0.516 393 Q N 1.056 120.817 119.800 -0.066 0.000 2.096 393 Q HA -0.190 4.200 4.340 0.083 0.000 0.204 393 Q C 1.098 177.065 176.000 -0.055 0.000 0.982 393 Q CA 2.369 58.146 55.803 -0.043 0.000 0.850 393 Q CB -0.173 28.533 28.738 -0.055 0.000 0.901 393 Q HN 0.630 nan 8.270 nan 0.000 0.422 394 D N -0.495 119.856 120.400 -0.081 0.000 2.178 394 D HA -0.128 4.562 4.640 0.083 0.000 0.201 394 D C 1.875 178.107 176.300 -0.115 0.000 0.980 394 D CA 1.083 55.037 54.000 -0.077 0.000 0.842 394 D CB -0.074 40.683 40.800 -0.071 0.000 0.948 394 D HN 0.379 nan 8.370 nan 0.000 0.472 395 I N 0.366 120.806 120.570 -0.218 0.000 2.252 395 I HA -0.227 3.993 4.170 0.083 0.000 0.245 395 I C 2.347 178.315 176.117 -0.249 0.000 1.102 395 I CA 0.435 61.525 61.300 -0.349 0.000 1.385 395 I CB -0.067 37.533 38.000 -0.668 0.000 1.064 395 I HN -0.016 nan 8.210 nan 0.000 0.414 396 L N 0.758 121.893 121.223 -0.146 0.000 2.093 396 L HA -0.210 4.180 4.340 0.083 0.000 0.208 396 L C 1.901 178.762 176.870 -0.016 0.000 1.085 396 L CA 1.942 56.738 54.840 -0.072 0.000 0.755 396 L CB -0.718 41.338 42.059 -0.005 0.000 0.904 396 L HN 0.171 nan 8.230 nan 0.000 0.435 397 D N -1.328 119.065 120.400 -0.012 0.000 2.117 397 D HA -0.141 4.549 4.640 0.083 0.000 0.198 397 D C 2.043 178.358 176.300 0.026 0.000 0.982 397 D CA 1.743 55.756 54.000 0.021 0.000 0.828 397 D CB -0.193 40.615 40.800 0.013 0.000 0.967 397 D HN 0.330 nan 8.370 nan 0.000 0.464 398 T N 1.482 116.035 114.554 -0.001 0.000 2.746 398 T HA -0.134 4.266 4.350 0.083 0.000 0.267 398 T C 1.924 176.641 174.700 0.029 0.000 1.039 398 T CA 0.471 62.583 62.100 0.020 0.000 1.142 398 T CB -0.344 68.535 68.868 0.018 0.000 0.866 398 T HN 0.027 nan 8.240 nan 0.000 0.444 399 L N 1.663 122.869 121.223 -0.028 0.000 2.013 399 L HA -0.135 4.255 4.340 0.083 0.000 0.212 399 L C 2.243 179.173 176.870 0.101 0.000 1.073 399 L CA 1.865 56.693 54.840 -0.020 0.000 0.753 399 L CB -0.735 41.273 42.059 -0.085 0.000 0.890 399 L HN 0.297 nan 8.230 nan 0.000 0.432 400 E N -0.840 119.432 120.200 0.119 0.000 2.106 400 E HA -0.205 4.195 4.350 0.083 0.000 0.192 400 E C 1.803 178.485 176.600 0.137 0.000 0.984 400 E CA 1.189 57.672 56.400 0.137 0.000 0.806 400 E CB -0.192 29.583 29.700 0.126 0.000 0.750 400 E HN 0.569 nan 8.360 nan 0.000 0.458 401 D N 0.650 121.125 120.400 0.125 0.000 2.117 401 D HA -0.111 4.579 4.640 0.083 0.000 0.197 401 D C 1.625 178.052 176.300 0.211 0.000 0.987 401 D CA 0.773 54.857 54.000 0.140 0.000 0.829 401 D CB -0.268 40.595 40.800 0.106 0.000 0.961 401 D HN 0.085 nan 8.370 nan 0.000 0.460 402 N N 0.682 119.527 118.700 0.241 0.000 2.188 402 N HA -0.118 4.672 4.740 0.083 0.000 0.184 402 N C 1.760 177.570 175.510 0.501 0.000 1.018 402 N CA 0.355 53.641 53.050 0.393 0.000 0.858 402 N CB -0.203 38.574 38.487 0.483 0.000 0.989 402 N HN 0.119 nan 8.380 nan 0.000 0.426 403 R N 1.564 122.286 120.500 0.370 0.000 2.091 403 R HA -0.087 4.303 4.340 0.083 0.000 0.238 403 R C 1.200 177.674 176.300 0.290 0.000 1.136 403 R CA 1.205 57.505 56.100 0.333 0.000 0.959 403 R CB -0.059 30.363 30.300 0.204 0.000 0.856 403 R HN 0.206 nan 8.270 nan 0.000 0.437 404 E N -0.711 119.627 120.200 0.230 0.000 2.072 404 E HA -0.200 4.200 4.350 0.083 0.000 0.191 404 E C 1.645 178.344 176.600 0.164 0.000 0.985 404 E CA 0.888 57.387 56.400 0.164 0.000 0.801 404 E CB -0.579 29.199 29.700 0.129 0.000 0.750 404 E HN 0.415 nan 8.360 nan 0.000 0.452 405 W N 0.839 122.175 121.300 0.060 0.000 2.333 405 W HA -0.268 4.442 4.660 0.083 0.000 0.316 405 W C 2.033 178.515 176.519 -0.062 0.000 1.215 405 W CA 1.698 59.023 57.345 -0.032 0.000 1.278 405 W CB -0.628 28.770 29.460 -0.104 0.000 1.154 405 W HN 0.061 nan 8.180 nan 0.000 0.486 406 Y N 0.453 120.889 120.300 0.226 0.000 2.224 406 Y HA -0.286 4.314 4.550 0.083 0.000 0.289 406 Y C 2.664 178.510 175.900 -0.090 0.000 1.146 406 Y CA 2.246 60.368 58.100 0.036 0.000 1.182 406 Y CB -1.235 37.344 38.460 0.199 0.000 0.983 406 Y HN 0.069 nan 8.280 nan 0.000 0.524 407 Q N 0.510 120.389 119.800 0.131 0.000 2.096 407 Q HA -0.179 4.211 4.340 0.083 0.000 0.204 407 Q C 2.286 178.254 176.000 -0.053 0.000 0.982 407 Q CA 2.347 58.183 55.803 0.055 0.000 0.850 407 Q CB -0.572 28.207 28.738 0.069 0.000 0.901 407 Q HN 0.413 nan 8.270 nan 0.000 0.422 408 S N -1.531 114.083 115.700 -0.145 0.000 2.507 408 S HA -0.074 4.446 4.470 0.083 0.000 0.235 408 S C 1.451 175.870 174.600 -0.302 0.000 0.988 408 S CA 1.056 59.130 58.200 -0.210 0.000 0.944 408 S CB -0.562 62.493 63.200 -0.241 0.000 0.762 408 S HN 0.527 nan 8.310 nan 0.000 0.526 409 T N -0.808 113.513 114.554 -0.389 0.000 3.134 409 T HA 0.451 4.851 4.350 0.083 0.000 0.260 409 T C 0.333 174.933 174.700 -0.167 0.000 1.027 409 T CA -0.552 61.320 62.100 -0.380 0.000 0.913 409 T CB -0.576 67.883 68.868 -0.682 0.000 1.046 409 T HN 0.373 nan 8.240 nan 0.000 0.553 410 I N 4.518 125.032 120.570 -0.093 0.000 2.436 410 I HA 0.224 4.444 4.170 0.083 0.000 0.289 410 I C -1.785 174.313 176.117 -0.031 0.000 1.083 410 I CA -2.233 59.052 61.300 -0.025 0.000 1.372 410 I CB 0.648 38.652 38.000 0.005 0.000 1.408 410 I HN 0.064 nan 8.210 nan 0.000 0.516 411 P HA 0.050 nan 4.420 nan 0.000 0.267 411 P C -0.690 176.605 177.300 -0.008 0.000 1.209 411 P CA -0.034 63.056 63.100 -0.017 0.000 0.763 411 P CB 0.623 32.320 31.700 -0.005 0.000 0.816 412 Q N 0.000 119.792 119.800 -0.013 0.000 2.315 412 Q HA 0.000 4.390 4.340 0.083 0.000 0.214 412 Q CA 0.000 55.799 55.803 -0.006 0.000 1.022 412 Q CB 0.000 28.732 28.738 -0.010 0.000 1.108 412 Q HN 0.000 nan 8.270 nan 0.000 0.481