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_A DATA FIRST_RESID 79 DATA SEQUENCE IPRFGVKTEQ EDVLAKELED VNKWGLHVFR IAELSGNRPL TVIMHTIFQE DATA SEQUENCE RDLLKTFKIP VDTLITYLMT LEDHYHADVA YHNNIHAADV VQSTHVLLST DATA SEQUENCE PALEAVFTDL EILAAIFASA IHDVDHPGVS NQFLINTNSE LALMYNDSSV DATA SEQUENCE LENHHLAVGF KLLQEENCDI FQNLTKKQRQ SLRKMVIDIV LATDMSKHMN DATA SEQUENCE LLADLKTMVE TKKVTSSGVL LLDNYSDRIQ VLQNMVHCAD LSNPTKPLQL DATA SEQUENCE YRQWTDRIME EFFRQGDRER ERGMEISPMC DKHNASVEKS QVGFIDYIVH DATA SEQUENCE PLWETWADLV HPDAQDILDT LEDNREWYQS TIPQ VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 79 I HA 0.000 nan 4.170 nan 0.000 0.288 79 I C 0.000 176.091 176.117 -0.044 0.000 1.063 79 I CA 0.000 61.274 61.300 -0.044 0.000 1.566 79 I CB 0.000 37.977 38.000 -0.037 0.000 1.214 80 P HA 0.344 nan 4.420 nan 0.000 0.333 80 P C -1.044 176.214 177.300 -0.071 0.000 1.343 80 P CA 0.073 63.151 63.100 -0.035 0.000 0.761 80 P CB 0.388 32.078 31.700 -0.016 0.000 1.701 81 R N -3.079 117.381 120.500 -0.066 0.000 2.647 81 R HA 0.383 4.720 4.340 -0.005 0.000 0.260 81 R C -1.033 175.245 176.300 -0.037 0.000 1.154 81 R CA -0.745 55.249 56.100 -0.177 0.000 1.029 81 R CB -0.304 29.891 30.300 -0.175 0.000 1.262 81 R HN 0.172 nan 8.270 nan 0.000 0.437 82 F N 1.895 121.845 119.950 0.001 0.000 3.093 82 F HA -0.231 4.293 4.527 -0.004 0.000 0.283 82 F C 1.489 177.291 175.800 0.003 0.000 0.848 82 F CA 1.983 59.984 58.000 0.002 0.000 1.059 82 F CB -1.685 37.316 39.000 0.002 0.000 1.191 82 F HN 1.250 nan 8.300 nan 0.000 0.514 83 G N -1.700 107.173 108.800 0.121 0.000 2.179 83 G HA2 -0.152 3.805 3.960 -0.005 0.000 0.260 83 G HA3 -0.152 3.805 3.960 -0.005 0.000 0.260 83 G C -0.001 174.943 174.900 0.072 0.000 0.977 83 G CA 0.036 45.185 45.100 0.082 0.000 0.641 83 G HN 0.796 nan 8.290 nan 0.000 0.533 84 V N 0.471 120.438 119.914 0.088 0.000 2.815 84 V HA 0.511 4.628 4.120 -0.005 0.000 0.314 84 V C 0.716 176.840 176.094 0.050 0.000 1.064 84 V CA -1.208 61.133 62.300 0.069 0.000 0.952 84 V CB 1.864 33.737 31.823 0.083 0.000 1.020 84 V HN 0.328 nan 8.190 nan 0.000 0.439 85 K N 1.641 122.064 120.400 0.038 0.000 2.414 85 K HA 0.281 4.598 4.320 -0.005 0.000 0.272 85 K C 0.527 177.143 176.600 0.026 0.000 0.993 85 K CA -0.042 56.260 56.287 0.026 0.000 0.964 85 K CB 0.363 32.878 32.500 0.024 0.000 0.925 85 K HN 0.936 nan 8.250 nan 0.000 0.487 86 T N -1.055 113.508 114.554 0.015 0.000 2.816 86 T HA 0.082 4.429 4.350 -0.005 0.000 0.282 86 T C 1.057 175.765 174.700 0.014 0.000 0.993 86 T CA -0.670 61.438 62.100 0.013 0.000 0.994 86 T CB 0.870 69.738 68.868 0.001 0.000 1.025 86 T HN 0.572 nan 8.240 nan 0.000 0.529 87 E N 0.289 120.497 120.200 0.014 0.000 2.049 87 E HA -0.232 4.115 4.350 -0.005 0.000 0.198 87 E C 2.455 179.061 176.600 0.009 0.000 1.007 87 E CA 1.705 58.112 56.400 0.012 0.000 0.809 87 E CB -0.182 29.524 29.700 0.011 0.000 0.749 87 E HN 0.646 nan 8.360 nan 0.000 0.450 88 Q N 0.574 120.377 119.800 0.005 0.000 2.061 88 Q HA -0.239 4.098 4.340 -0.005 0.000 0.204 88 Q C 2.196 178.199 176.000 0.005 0.000 0.984 88 Q CA 1.586 57.391 55.803 0.003 0.000 0.846 88 Q CB -0.200 28.537 28.738 -0.002 0.000 0.902 88 Q HN 0.379 nan 8.270 nan 0.000 0.421 89 E N 0.635 120.837 120.200 0.004 0.000 2.118 89 E HA -0.223 4.124 4.350 -0.005 0.000 0.195 89 E C 1.614 178.221 176.600 0.013 0.000 0.992 89 E CA 1.374 57.778 56.400 0.006 0.000 0.804 89 E CB -0.057 29.646 29.700 0.005 0.000 0.741 89 E HN 0.319 nan 8.360 nan 0.000 0.458 90 D N -0.196 120.213 120.400 0.014 0.000 2.117 90 D HA -0.124 4.513 4.640 -0.005 0.000 0.198 90 D C 1.834 178.144 176.300 0.017 0.000 0.982 90 D CA 0.786 54.797 54.000 0.017 0.000 0.828 90 D CB 0.196 41.006 40.800 0.018 0.000 0.967 90 D HN -0.046 nan 8.370 nan 0.000 0.464 91 V N 0.493 120.417 119.914 0.016 0.000 2.358 91 V HA -0.172 3.946 4.120 -0.005 0.000 0.246 91 V C 2.428 178.534 176.094 0.020 0.000 1.047 91 V CA 1.310 63.621 62.300 0.018 0.000 1.035 91 V CB -0.531 31.302 31.823 0.015 0.000 0.658 91 V HN 0.298 nan 8.190 nan 0.000 0.452 92 L N 1.041 122.273 121.223 0.016 0.000 2.017 92 L HA -0.082 4.256 4.340 -0.005 0.000 0.208 92 L C 2.472 179.351 176.870 0.016 0.000 1.073 92 L CA 2.393 57.242 54.840 0.014 0.000 0.745 92 L CB -1.011 41.053 42.059 0.008 0.000 0.894 92 L HN 0.214 nan 8.230 nan 0.000 0.432 93 A N -0.577 122.254 122.820 0.018 0.000 1.908 93 A HA -0.265 4.053 4.320 -0.005 0.000 0.218 93 A C 2.349 179.943 177.584 0.017 0.000 1.181 93 A CA 2.128 54.177 52.037 0.020 0.000 0.627 93 A CB -0.566 18.448 19.000 0.023 0.000 0.818 93 A HN 0.525 nan 8.150 nan 0.000 0.445 94 K N -0.602 119.808 120.400 0.018 0.000 2.097 94 K HA -0.123 4.194 4.320 -0.005 0.000 0.206 94 K C 1.991 178.598 176.600 0.012 0.000 1.049 94 K CA 1.311 57.608 56.287 0.017 0.000 0.933 94 K CB -0.083 32.429 32.500 0.021 0.000 0.717 94 K HN 0.382 nan 8.250 nan 0.000 0.442 95 E N 0.897 121.107 120.200 0.017 0.000 2.106 95 E HA -0.127 4.220 4.350 -0.005 0.000 0.192 95 E C 1.906 178.496 176.600 -0.017 0.000 0.984 95 E CA 0.927 57.333 56.400 0.009 0.000 0.806 95 E CB -0.081 29.639 29.700 0.034 0.000 0.750 95 E HN 0.313 nan 8.360 nan 0.000 0.458 96 L N 0.843 122.063 121.223 -0.005 0.000 2.549 96 L HA -0.111 4.226 4.340 -0.005 0.000 0.229 96 L C 1.972 178.840 176.870 -0.004 0.000 1.158 96 L CA 0.536 55.372 54.840 -0.007 0.000 0.842 96 L CB -0.232 41.829 42.059 0.003 0.000 0.952 96 L HN 0.063 nan 8.230 nan 0.000 0.452 97 E N -0.056 120.142 120.200 -0.004 0.000 2.338 97 E HA -0.173 4.175 4.350 -0.005 0.000 0.197 97 E C 0.679 177.279 176.600 -0.001 0.000 1.007 97 E CA 0.671 57.072 56.400 0.003 0.000 0.849 97 E CB 0.132 29.835 29.700 0.004 0.000 0.774 97 E HN 0.438 nan 8.360 nan 0.000 0.506 98 D N -0.117 120.268 120.400 -0.025 0.000 2.342 98 D HA -0.036 4.602 4.640 -0.005 0.000 0.221 98 D C 1.442 177.741 176.300 -0.001 0.000 1.101 98 D CA 0.046 54.025 54.000 -0.034 0.000 0.837 98 D CB 0.581 41.312 40.800 -0.116 0.000 0.938 98 D HN -0.002 nan 8.370 nan 0.000 0.508 99 V N 1.111 121.039 119.914 0.022 0.000 2.688 99 V HA -0.217 3.901 4.120 -0.005 0.000 0.256 99 V C 1.062 177.262 176.094 0.176 0.000 1.084 99 V CA 1.590 63.926 62.300 0.060 0.000 1.103 99 V CB -0.180 31.658 31.823 0.026 0.000 0.688 99 V HN 0.165 nan 8.190 nan 0.000 0.480 100 N N 0.126 118.922 118.700 0.160 0.000 2.322 100 N HA 0.119 4.857 4.740 -0.005 0.000 0.194 100 N C 0.115 175.692 175.510 0.112 0.000 1.126 100 N CA 0.247 53.394 53.050 0.162 0.000 0.845 100 N CB 0.231 38.788 38.487 0.117 0.000 0.976 100 N HN 0.580 nan 8.380 nan 0.000 0.475 101 K N -0.178 120.285 120.400 0.105 0.000 2.164 101 K HA 0.190 4.507 4.320 -0.005 0.000 0.258 101 K C -0.512 176.190 176.600 0.169 0.000 0.951 101 K CA -0.704 55.654 56.287 0.117 0.000 0.844 101 K CB 1.892 34.427 32.500 0.058 0.000 1.099 101 K HN 0.058 nan 8.250 nan 0.000 0.435 102 W N 2.168 123.459 121.300 -0.015 0.000 2.303 102 W HA 0.124 4.781 4.660 -0.005 0.000 0.318 102 W C 0.421 176.930 176.519 -0.016 0.000 1.362 102 W CA 1.280 58.614 57.345 -0.020 0.000 1.234 102 W CB 0.738 30.177 29.460 -0.035 0.000 1.248 102 W HN 0.975 nan 8.180 nan 0.000 0.546 103 G N 4.315 113.010 108.800 -0.174 0.000 2.143 103 G HA2 -0.281 3.677 3.960 -0.005 0.000 0.175 103 G HA3 -0.281 3.677 3.960 -0.005 0.000 0.175 103 G C -0.453 174.413 174.900 -0.057 0.000 1.004 103 G CA -0.240 44.814 45.100 -0.078 0.000 0.671 103 G HN 0.617 nan 8.290 nan 0.000 0.512 104 L N 1.309 122.468 121.223 -0.107 0.000 2.529 104 L HA 0.336 4.673 4.340 -0.005 0.000 0.287 104 L C 0.902 177.747 176.870 -0.041 0.000 1.241 104 L CA 0.329 55.090 54.840 -0.132 0.000 0.857 104 L CB -0.019 41.979 42.059 -0.101 0.000 1.113 104 L HN 0.353 nan 8.230 nan 0.000 0.504 105 H N 4.263 123.317 119.070 -0.026 0.000 2.998 105 H HA 0.063 4.617 4.556 -0.005 0.000 0.241 105 H C 1.200 176.493 175.328 -0.058 0.000 1.852 105 H CA -0.093 55.946 56.048 -0.015 0.000 1.419 105 H CB 0.408 30.170 29.762 0.000 0.000 1.793 105 H HN 0.639 nan 8.280 nan 0.000 0.553 106 V N 1.788 121.677 119.914 -0.042 0.000 2.490 106 V HA -0.276 3.842 4.120 -0.005 0.000 0.250 106 V C 1.394 177.322 176.094 -0.277 0.000 1.061 106 V CA 1.745 63.926 62.300 -0.197 0.000 1.064 106 V CB -0.493 31.160 31.823 -0.283 0.000 0.670 106 V HN 0.539 nan 8.190 nan 0.000 0.461 107 F N 0.553 120.455 119.950 -0.080 0.000 2.163 107 F HA 0.005 4.530 4.527 -0.005 0.000 0.297 107 F C 2.577 178.326 175.800 -0.086 0.000 1.094 107 F CA 1.610 59.529 58.000 -0.136 0.000 1.290 107 F CB -0.600 38.264 39.000 -0.227 0.000 1.017 107 F HN 0.050 nan 8.300 nan 0.000 0.483 108 R N 0.216 120.785 120.500 0.115 0.000 2.096 108 R HA -0.123 4.214 4.340 -0.005 0.000 0.235 108 R C 2.229 178.550 176.300 0.036 0.000 1.127 108 R CA 1.497 57.633 56.100 0.060 0.000 0.968 108 R CB -0.690 29.648 30.300 0.063 0.000 0.861 108 R HN 0.318 nan 8.270 nan 0.000 0.440 109 I N 0.681 121.264 120.570 0.022 0.000 2.286 109 I HA -0.255 3.912 4.170 -0.005 0.000 0.248 109 I C 2.592 178.696 176.117 -0.022 0.000 1.115 109 I CA 1.095 62.392 61.300 -0.006 0.000 1.392 109 I CB -0.371 37.612 38.000 -0.028 0.000 1.065 109 I HN 0.191 nan 8.210 nan 0.000 0.418 110 A N 0.529 123.329 122.820 -0.033 0.000 1.902 110 A HA -0.227 4.090 4.320 -0.005 0.000 0.217 110 A C 2.198 179.775 177.584 -0.011 0.000 1.181 110 A CA 1.703 53.721 52.037 -0.032 0.000 0.623 110 A CB -0.520 18.462 19.000 -0.030 0.000 0.818 110 A HN 0.431 nan 8.150 nan 0.000 0.443 111 E N -0.180 120.023 120.200 0.005 0.000 2.028 111 E HA -0.116 4.232 4.350 -0.005 0.000 0.191 111 E C 1.947 178.544 176.600 -0.005 0.000 0.988 111 E CA 1.162 57.562 56.400 0.000 0.000 0.799 111 E CB -0.303 29.398 29.700 0.002 0.000 0.755 111 E HN 0.599 nan 8.360 nan 0.000 0.447 112 L N 1.077 122.299 121.223 -0.002 0.000 2.191 112 L HA -0.140 4.197 4.340 -0.005 0.000 0.212 112 L C 2.412 179.277 176.870 -0.008 0.000 1.103 112 L CA 1.169 56.007 54.840 -0.003 0.000 0.769 112 L CB -0.363 41.699 42.059 0.005 0.000 0.908 112 L HN 0.174 nan 8.230 nan 0.000 0.438 113 S N -0.832 114.860 115.700 -0.014 0.000 2.593 113 S HA 0.185 4.652 4.470 -0.005 0.000 0.217 113 S C 1.360 175.946 174.600 -0.023 0.000 0.966 113 S CA 0.228 58.416 58.200 -0.020 0.000 0.914 113 S CB 0.290 63.474 63.200 -0.026 0.000 0.776 113 S HN 0.502 nan 8.310 nan 0.000 0.523 114 G N 2.033 110.821 108.800 -0.020 0.000 2.225 114 G HA2 -0.317 3.641 3.960 -0.005 0.000 0.264 114 G HA3 -0.317 3.641 3.960 -0.005 0.000 0.264 114 G C 0.200 175.087 174.900 -0.022 0.000 1.060 114 G CA 0.066 45.154 45.100 -0.020 0.000 0.833 114 G HN 1.063 nan 8.290 nan 0.000 0.498 115 N N -1.276 117.411 118.700 -0.021 0.000 2.780 115 N HA -0.187 4.550 4.740 -0.005 0.000 0.248 115 N C 0.675 176.165 175.510 -0.034 0.000 1.102 115 N CA 1.665 54.701 53.050 -0.023 0.000 0.697 115 N CB -0.688 37.791 38.487 -0.014 0.000 1.028 115 N HN 0.775 nan 8.380 nan 0.000 0.554 116 R N -0.304 120.171 120.500 -0.041 0.000 2.834 116 R HA 0.206 4.543 4.340 -0.005 0.000 0.362 116 R C -1.751 174.512 176.300 -0.062 0.000 1.147 116 R CA -0.836 55.233 56.100 -0.051 0.000 1.125 116 R CB 0.860 31.131 30.300 -0.048 0.000 1.361 116 R HN 0.327 nan 8.270 nan 0.000 0.598 117 P HA -0.174 nan 4.420 nan 0.000 0.216 117 P C 1.381 178.619 177.300 -0.102 0.000 1.153 117 P CA 0.748 63.794 63.100 -0.090 0.000 0.848 117 P CB 0.376 32.007 31.700 -0.115 0.000 0.787 118 L N 0.062 121.208 121.223 -0.128 0.000 2.056 118 L HA -0.076 4.261 4.340 -0.005 0.000 0.207 118 L C 2.320 179.136 176.870 -0.091 0.000 1.078 118 L CA 2.268 57.025 54.840 -0.138 0.000 0.749 118 L CB -1.730 40.212 42.059 -0.195 0.000 0.901 118 L HN -0.084 nan 8.230 nan 0.000 0.433 119 T N -0.646 113.860 114.554 -0.079 0.000 2.708 119 T HA -0.160 4.187 4.350 -0.005 0.000 0.266 119 T C 1.938 176.621 174.700 -0.028 0.000 1.037 119 T CA 2.012 64.073 62.100 -0.065 0.000 1.146 119 T CB -0.529 68.295 68.868 -0.073 0.000 0.865 119 T HN 0.403 nan 8.240 nan 0.000 0.435 120 V N 0.150 120.049 119.914 -0.025 0.000 2.358 120 V HA -0.028 4.089 4.120 -0.005 0.000 0.246 120 V C 2.259 178.370 176.094 0.028 0.000 1.047 120 V CA 1.326 63.635 62.300 0.016 0.000 1.035 120 V CB -1.015 30.806 31.823 -0.002 0.000 0.658 120 V HN 0.458 nan 8.190 nan 0.000 0.452 121 I N -0.677 119.882 120.570 -0.017 0.000 2.252 121 I HA -0.148 4.019 4.170 -0.005 0.000 0.245 121 I C 2.885 178.993 176.117 -0.015 0.000 1.102 121 I CA 1.684 62.965 61.300 -0.032 0.000 1.385 121 I CB -0.317 37.645 38.000 -0.064 0.000 1.064 121 I HN 0.257 nan 8.210 nan 0.000 0.414 122 M N -0.189 119.408 119.600 -0.006 0.000 2.117 122 M HA -0.249 4.228 4.480 -0.005 0.000 0.262 122 M C 2.464 178.788 176.300 0.041 0.000 1.065 122 M CA 1.912 57.224 55.300 0.020 0.000 1.114 122 M CB -1.392 31.171 32.600 -0.061 0.000 1.361 122 M HN 0.293 nan 8.290 nan 0.000 0.408 123 H N 0.184 119.209 119.070 -0.075 0.000 2.321 123 H HA -0.094 4.459 4.556 -0.005 0.000 0.300 123 H C 1.800 177.153 175.328 0.042 0.000 1.087 123 H CA 2.553 58.576 56.048 -0.041 0.000 1.319 123 H CB -0.187 29.546 29.762 -0.049 0.000 1.379 123 H HN 0.252 nan 8.280 nan 0.000 0.501 124 T N 0.656 115.188 114.554 -0.038 0.000 2.684 124 T HA -0.147 4.200 4.350 -0.005 0.000 0.267 124 T C 2.215 176.860 174.700 -0.093 0.000 1.036 124 T CA 1.760 63.806 62.100 -0.090 0.000 1.148 124 T CB -0.316 68.530 68.868 -0.036 0.000 0.863 124 T HN 0.300 nan 8.240 nan 0.000 0.436 125 I N -0.110 120.417 120.570 -0.070 0.000 2.226 125 I HA -0.125 4.042 4.170 -0.005 0.000 0.245 125 I C 2.027 178.178 176.117 0.057 0.000 1.100 125 I CA 1.225 62.450 61.300 -0.125 0.000 1.374 125 I CB -0.341 37.539 38.000 -0.199 0.000 1.057 125 I HN 0.148 nan 8.210 nan 0.000 0.413 126 F N 1.016 120.911 119.950 -0.092 0.000 2.134 126 F HA -0.213 4.311 4.527 -0.005 0.000 0.299 126 F C 2.736 178.500 175.800 -0.059 0.000 1.097 126 F CA 1.305 59.288 58.000 -0.028 0.000 1.264 126 F CB -0.626 38.380 39.000 0.009 0.000 1.001 126 F HN 0.087 nan 8.300 nan 0.000 0.479 127 Q N -0.064 119.749 119.800 0.021 0.000 2.046 127 Q HA -0.228 4.109 4.340 -0.005 0.000 0.200 127 Q C 2.212 178.202 176.000 -0.016 0.000 0.975 127 Q CA 1.612 57.384 55.803 -0.052 0.000 0.836 127 Q CB -0.618 28.009 28.738 -0.184 0.000 0.896 127 Q HN 0.420 nan 8.270 nan 0.000 0.428 128 E N 0.980 121.170 120.200 -0.017 0.000 2.085 128 E HA -0.151 4.196 4.350 -0.005 0.000 0.194 128 E C 1.317 177.939 176.600 0.037 0.000 0.994 128 E CA 1.166 57.575 56.400 0.015 0.000 0.801 128 E CB 0.081 29.795 29.700 0.023 0.000 0.743 128 E HN 0.154 nan 8.360 nan 0.000 0.453 129 R N 0.031 120.548 120.500 0.028 0.000 2.356 129 R HA 0.059 4.397 4.340 -0.005 0.000 0.234 129 R C -0.059 176.242 176.300 0.001 0.000 0.929 129 R CA 0.578 56.694 56.100 0.027 0.000 1.084 129 R CB 0.151 30.462 30.300 0.019 0.000 1.105 129 R HN 0.112 nan 8.270 nan 0.000 0.515 130 D N 0.360 120.763 120.400 0.005 0.000 2.751 130 D HA -0.190 4.447 4.640 -0.005 0.000 0.233 130 D C 0.457 176.757 176.300 0.000 0.000 1.149 130 D CA 0.472 54.474 54.000 0.004 0.000 0.682 130 D CB -0.894 39.900 40.800 -0.010 0.000 1.068 130 D HN 0.287 nan 8.370 nan 0.000 0.429 131 L N -0.807 120.421 121.223 0.008 0.000 2.217 131 L HA -0.096 4.241 4.340 -0.005 0.000 0.211 131 L C 2.308 179.298 176.870 0.200 0.000 1.107 131 L CA 0.460 55.331 54.840 0.051 0.000 0.783 131 L CB -0.229 41.653 42.059 -0.294 0.000 0.919 131 L HN 0.210 nan 8.230 nan 0.000 0.442 132 L N -0.243 121.102 121.223 0.204 0.000 2.027 132 L HA -0.190 4.147 4.340 -0.005 0.000 0.206 132 L C 2.548 179.494 176.870 0.126 0.000 1.074 132 L CA 1.715 56.684 54.840 0.214 0.000 0.745 132 L CB -0.548 41.621 42.059 0.183 0.000 0.898 132 L HN 0.091 nan 8.230 nan 0.000 0.433 133 K N -0.983 119.453 120.400 0.060 0.000 2.031 133 K HA -0.091 4.227 4.320 -0.005 0.000 0.205 133 K C 2.112 178.681 176.600 -0.051 0.000 1.049 133 K CA 1.701 57.995 56.287 0.011 0.000 0.939 133 K CB -0.423 32.073 32.500 -0.007 0.000 0.717 133 K HN 0.248 nan 8.250 nan 0.000 0.438 134 T N 0.805 115.279 114.554 -0.134 0.000 2.699 134 T HA -0.141 4.207 4.350 -0.005 0.000 0.268 134 T C 1.073 175.453 174.700 -0.533 0.000 1.036 134 T CA 1.434 63.303 62.100 -0.385 0.000 1.147 134 T CB -0.167 68.361 68.868 -0.568 0.000 0.862 134 T HN 0.092 nan 8.240 nan 0.000 0.446 135 F N 0.681 120.656 119.950 0.041 0.000 2.647 135 F HA 0.380 4.905 4.527 -0.003 0.000 0.300 135 F C 0.537 176.378 175.800 0.068 0.000 1.106 135 F CA -0.690 57.347 58.000 0.062 0.000 1.313 135 F CB 0.080 39.137 39.000 0.094 0.000 1.007 135 F HN -0.221 nan 8.300 nan 0.000 0.536 136 K N 1.248 121.732 120.400 0.140 0.000 3.311 136 K HA -0.206 4.111 4.320 -0.005 0.000 0.270 136 K C -0.400 176.276 176.600 0.126 0.000 0.927 136 K CA 0.553 56.905 56.287 0.108 0.000 0.706 136 K CB -1.986 30.562 32.500 0.080 0.000 1.418 136 K HN 0.423 nan 8.250 nan 0.000 0.459 137 I N 2.617 123.279 120.570 0.154 0.000 2.301 137 I HA 0.118 4.285 4.170 -0.005 0.000 0.292 137 I C -1.463 174.708 176.117 0.090 0.000 1.046 137 I CA -2.070 59.303 61.300 0.121 0.000 1.282 137 I CB 0.799 38.901 38.000 0.170 0.000 1.409 137 I HN -0.071 nan 8.210 nan 0.000 0.484 138 P HA -0.042 nan 4.420 nan 0.000 0.268 138 P C 0.877 178.208 177.300 0.051 0.000 1.204 138 P CA 0.048 63.178 63.100 0.049 0.000 0.768 138 P CB 1.665 33.385 31.700 0.032 0.000 0.842 139 V N 3.057 123.010 119.914 0.063 0.000 2.332 139 V HA -0.245 3.873 4.120 -0.005 0.000 0.248 139 V C 1.964 178.075 176.094 0.027 0.000 1.055 139 V CA 2.723 65.067 62.300 0.073 0.000 1.038 139 V CB -0.929 30.950 31.823 0.092 0.000 0.651 139 V HN 0.647 nan 8.190 nan 0.000 0.450 140 D N -1.638 118.770 120.400 0.014 0.000 2.178 140 D HA -0.163 4.475 4.640 -0.005 0.000 0.202 140 D C 1.940 178.240 176.300 -0.000 0.000 0.974 140 D CA 1.761 55.759 54.000 -0.003 0.000 0.841 140 D CB -0.808 39.992 40.800 0.000 0.000 0.953 140 D HN 0.480 nan 8.370 nan 0.000 0.478 141 T N 1.004 115.562 114.554 0.007 0.000 2.821 141 T HA -0.077 4.270 4.350 -0.005 0.000 0.267 141 T C 1.893 176.598 174.700 0.009 0.000 1.046 141 T CA 0.760 62.863 62.100 0.005 0.000 1.139 141 T CB -0.273 68.588 68.868 -0.011 0.000 0.871 141 T HN 0.068 nan 8.240 nan 0.000 0.454 142 L N 1.200 122.419 121.223 -0.007 0.000 2.027 142 L HA 0.005 4.343 4.340 -0.005 0.000 0.206 142 L C 2.036 178.898 176.870 -0.014 0.000 1.074 142 L CA 1.567 56.390 54.840 -0.029 0.000 0.745 142 L CB -0.655 41.385 42.059 -0.033 0.000 0.898 142 L HN 0.128 nan 8.230 nan 0.000 0.433 143 I N -0.599 119.949 120.570 -0.037 0.000 2.252 143 I HA -0.231 3.936 4.170 -0.005 0.000 0.245 143 I C 2.366 178.457 176.117 -0.044 0.000 1.102 143 I CA 1.585 62.839 61.300 -0.077 0.000 1.385 143 I CB -1.877 36.050 38.000 -0.121 0.000 1.064 143 I HN 0.290 nan 8.210 nan 0.000 0.414 144 T N 0.410 114.956 114.554 -0.013 0.000 2.708 144 T HA -0.241 4.106 4.350 -0.005 0.000 0.266 144 T C 1.886 176.594 174.700 0.012 0.000 1.037 144 T CA 1.571 63.671 62.100 -0.000 0.000 1.146 144 T CB -0.546 68.332 68.868 0.017 0.000 0.865 144 T HN 0.330 nan 8.240 nan 0.000 0.435 145 Y N 1.700 121.966 120.300 -0.056 0.000 2.181 145 Y HA -0.038 4.508 4.550 -0.006 0.000 0.288 145 Y C 2.009 177.886 175.900 -0.038 0.000 1.146 145 Y CA 1.022 59.093 58.100 -0.048 0.000 1.164 145 Y CB -0.527 37.886 38.460 -0.078 0.000 0.982 145 Y HN 0.110 nan 8.280 nan 0.000 0.515 146 L N -0.459 120.715 121.223 -0.081 0.000 2.012 146 L HA -0.312 4.025 4.340 -0.005 0.000 0.210 146 L C 2.559 179.323 176.870 -0.178 0.000 1.073 146 L CA 1.965 56.714 54.840 -0.151 0.000 0.748 146 L CB -0.588 41.424 42.059 -0.078 0.000 0.891 146 L HN 0.337 nan 8.230 nan 0.000 0.431 147 M N -1.173 118.353 119.600 -0.122 0.000 2.159 147 M HA -0.174 4.303 4.480 -0.005 0.000 0.263 147 M C 2.260 178.514 176.300 -0.076 0.000 1.063 147 M CA 1.794 57.044 55.300 -0.084 0.000 1.110 147 M CB -0.666 31.897 32.600 -0.061 0.000 1.374 147 M HN 0.249 nan 8.290 nan 0.000 0.411 148 T N 1.270 115.751 114.554 -0.121 0.000 2.737 148 T HA -0.128 4.219 4.350 -0.005 0.000 0.265 148 T C 1.711 176.371 174.700 -0.067 0.000 1.038 148 T CA 1.239 63.296 62.100 -0.071 0.000 1.144 148 T CB -0.311 68.482 68.868 -0.124 0.000 0.866 148 T HN 0.267 nan 8.240 nan 0.000 0.434 149 L N 1.402 122.420 121.223 -0.342 0.000 2.017 149 L HA -0.028 4.310 4.340 -0.005 0.000 0.208 149 L C 2.421 179.325 176.870 0.057 0.000 1.073 149 L CA 2.013 56.691 54.840 -0.269 0.000 0.745 149 L CB -0.641 41.129 42.059 -0.482 0.000 0.894 149 L HN 0.261 nan 8.230 nan 0.000 0.432 150 E N -0.801 119.418 120.200 0.031 0.000 2.110 150 E HA -0.258 4.089 4.350 -0.005 0.000 0.193 150 E C 1.675 178.371 176.600 0.160 0.000 0.988 150 E CA 1.422 57.890 56.400 0.114 0.000 0.804 150 E CB -0.075 29.619 29.700 -0.012 0.000 0.745 150 E HN 0.544 nan 8.360 nan 0.000 0.458 151 D N -0.461 119.997 120.400 0.095 0.000 2.218 151 D HA -0.138 4.499 4.640 -0.005 0.000 0.204 151 D C 0.973 177.264 176.300 -0.015 0.000 0.976 151 D CA 1.025 55.047 54.000 0.036 0.000 0.853 151 D CB -0.157 40.645 40.800 0.004 0.000 0.939 151 D HN 0.370 nan 8.370 nan 0.000 0.481 152 H N -1.845 117.252 119.070 0.046 0.000 2.526 152 H HA 0.155 4.709 4.556 -0.004 0.000 0.274 152 H C -0.368 175.004 175.328 0.073 0.000 0.999 152 H CA -0.061 56.010 56.048 0.038 0.000 1.157 152 H CB -0.158 29.582 29.762 -0.036 0.000 1.407 152 H HN 0.112 nan 8.280 nan 0.000 0.568 153 Y N 0.543 120.946 120.300 0.171 0.000 2.310 153 Y HA 0.151 4.700 4.550 -0.002 0.000 0.326 153 Y C 0.544 176.605 175.900 0.268 0.000 1.151 153 Y CA -0.483 57.723 58.100 0.177 0.000 1.195 153 Y CB 0.641 39.141 38.460 0.067 0.000 1.210 153 Y HN 0.246 nan 8.280 nan 0.000 0.483 154 H N 2.353 121.539 119.070 0.193 0.000 2.723 154 H HA 0.246 4.798 4.556 -0.006 0.000 0.294 154 H C 0.428 175.826 175.328 0.118 0.000 1.079 154 H CA -0.107 56.016 56.048 0.125 0.000 1.411 154 H CB 1.315 31.149 29.762 0.120 0.000 1.439 154 H HN 0.954 nan 8.280 nan 0.000 0.474 155 A N 3.463 126.389 122.820 0.176 0.000 2.067 155 A HA -0.179 4.139 4.320 -0.005 0.000 0.219 155 A C 1.821 179.466 177.584 0.102 0.000 1.158 155 A CA 1.384 53.487 52.037 0.110 0.000 0.661 155 A CB -0.118 18.916 19.000 0.057 0.000 0.801 155 A HN 0.842 nan 8.150 nan 0.000 0.452 156 D N -0.532 119.940 120.400 0.119 0.000 2.355 156 D HA 0.032 4.669 4.640 -0.005 0.000 0.218 156 D C 0.186 176.560 176.300 0.123 0.000 1.004 156 D CA 0.195 54.255 54.000 0.100 0.000 0.880 156 D CB -0.345 40.505 40.800 0.083 0.000 0.911 156 D HN 0.163 nan 8.370 nan 0.000 0.528 157 V N 1.594 121.606 119.914 0.165 0.000 2.432 157 V HA 0.333 4.450 4.120 -0.005 0.000 0.271 157 V C 1.632 177.798 176.094 0.121 0.000 1.046 157 V CA -0.156 62.236 62.300 0.154 0.000 0.945 157 V CB 0.957 32.891 31.823 0.185 0.000 0.992 157 V HN 0.185 nan 8.190 nan 0.000 0.471 158 A N 4.303 127.184 122.820 0.102 0.000 1.883 158 A HA -0.204 4.113 4.320 -0.005 0.000 0.217 158 A C 1.831 179.484 177.584 0.115 0.000 1.186 158 A CA 2.180 54.269 52.037 0.087 0.000 0.624 158 A CB -0.408 18.631 19.000 0.064 0.000 0.822 158 A HN 0.933 nan 8.150 nan 0.000 0.444 159 Y N -1.213 119.057 120.300 -0.050 0.000 2.447 159 Y HA 0.205 4.752 4.550 -0.005 0.000 0.286 159 Y C 0.867 176.625 175.900 -0.236 0.000 1.153 159 Y CA 0.504 58.521 58.100 -0.138 0.000 1.241 159 Y CB 0.167 38.400 38.460 -0.378 0.000 1.284 159 Y HN 0.363 nan 8.280 nan 0.000 0.520 160 H N 2.196 121.272 119.070 0.012 0.000 3.220 160 H HA 0.159 4.713 4.556 -0.003 0.000 0.225 160 H C -0.741 174.614 175.328 0.044 0.000 1.869 160 H CA -0.013 55.952 56.048 -0.138 0.000 1.428 160 H CB -0.951 28.478 29.762 -0.554 0.000 1.792 160 H HN 0.418 nan 8.280 nan 0.000 0.595 161 N N -0.772 118.003 118.700 0.125 0.000 3.201 161 N HA 0.040 4.778 4.740 -0.005 0.000 0.344 161 N C 0.975 176.427 175.510 -0.096 0.000 1.465 161 N CA -0.957 52.200 53.050 0.179 0.000 0.731 161 N CB 0.318 38.875 38.487 0.116 0.000 1.677 161 N HN 0.122 nan 8.380 nan 0.000 0.631 162 N N 0.109 118.686 118.700 -0.204 0.000 2.364 162 N HA -0.115 4.623 4.740 -0.005 0.000 0.183 162 N C 1.154 176.457 175.510 -0.344 0.000 1.022 162 N CA 1.116 53.856 53.050 -0.517 0.000 0.883 162 N CB -0.438 37.899 38.487 -0.250 0.000 0.965 162 N HN 0.658 nan 8.380 nan 0.000 0.438 163 I N 0.423 120.897 120.570 -0.160 0.000 2.286 163 I HA -0.205 3.962 4.170 -0.005 0.000 0.245 163 I C 2.618 178.695 176.117 -0.067 0.000 1.104 163 I CA 1.251 62.484 61.300 -0.110 0.000 1.397 163 I CB -0.561 37.406 38.000 -0.055 0.000 1.072 163 I HN 0.161 nan 8.210 nan 0.000 0.417 164 H N 1.750 120.706 119.070 -0.190 0.000 2.321 164 H HA -0.123 4.430 4.556 -0.005 0.000 0.300 164 H C 2.183 177.320 175.328 -0.318 0.000 1.087 164 H CA 1.801 57.596 56.048 -0.422 0.000 1.319 164 H CB -0.099 29.306 29.762 -0.595 0.000 1.379 164 H HN 0.255 nan 8.280 nan 0.000 0.501 165 A N 1.158 123.697 122.820 -0.469 0.000 1.865 165 A HA -0.150 4.167 4.320 -0.005 0.000 0.217 165 A C 2.693 180.063 177.584 -0.356 0.000 1.191 165 A CA 2.289 54.041 52.037 -0.475 0.000 0.623 165 A CB -1.582 16.906 19.000 -0.854 0.000 0.826 165 A HN 0.665 nan 8.150 nan 0.000 0.444 166 A N -0.354 122.270 122.820 -0.326 0.000 1.940 166 A HA -0.207 4.110 4.320 -0.005 0.000 0.219 166 A C 1.833 179.286 177.584 -0.220 0.000 1.176 166 A CA 2.286 54.186 52.037 -0.228 0.000 0.631 166 A CB -0.695 18.187 19.000 -0.197 0.000 0.814 166 A HN 0.600 nan 8.150 nan 0.000 0.446 167 D N -0.616 119.622 120.400 -0.270 0.000 2.117 167 D HA -0.102 4.535 4.640 -0.005 0.000 0.198 167 D C 1.772 177.876 176.300 -0.327 0.000 0.982 167 D CA 1.489 55.319 54.000 -0.283 0.000 0.828 167 D CB -0.077 40.534 40.800 -0.316 0.000 0.967 167 D HN 0.146 nan 8.370 nan 0.000 0.464 168 V N -0.097 119.574 119.914 -0.405 0.000 2.358 168 V HA -0.193 3.924 4.120 -0.005 0.000 0.246 168 V C 2.646 178.611 176.094 -0.215 0.000 1.047 168 V CA 1.199 63.284 62.300 -0.359 0.000 1.035 168 V CB -0.420 31.118 31.823 -0.476 0.000 0.658 168 V HN 0.145 nan 8.190 nan 0.000 0.452 169 V N -0.160 119.652 119.914 -0.169 0.000 2.255 169 V HA -0.327 3.791 4.120 -0.005 0.000 0.247 169 V C 2.570 178.655 176.094 -0.015 0.000 1.051 169 V CA 2.442 64.700 62.300 -0.070 0.000 1.018 169 V CB -0.671 31.120 31.823 -0.053 0.000 0.641 169 V HN 0.566 nan 8.190 nan 0.000 0.445 170 Q N -0.271 119.499 119.800 -0.049 0.000 2.124 170 Q HA -0.181 4.157 4.340 -0.005 0.000 0.202 170 Q C 2.397 178.431 176.000 0.056 0.000 0.977 170 Q CA 2.214 58.028 55.803 0.017 0.000 0.850 170 Q CB -0.178 28.530 28.738 -0.051 0.000 0.901 170 Q HN 0.665 nan 8.270 nan 0.000 0.429 171 S N -0.071 115.587 115.700 -0.071 0.000 2.355 171 S HA -0.103 4.364 4.470 -0.005 0.000 0.222 171 S C 1.989 176.681 174.600 0.152 0.000 1.031 171 S CA 1.621 59.793 58.200 -0.046 0.000 0.993 171 S CB -0.415 62.644 63.200 -0.234 0.000 0.859 171 S HN 0.463 nan 8.310 nan 0.000 0.453 172 T N 0.770 115.353 114.554 0.049 0.000 2.720 172 T HA -0.178 4.169 4.350 -0.005 0.000 0.268 172 T C 1.724 176.488 174.700 0.106 0.000 1.037 172 T CA 1.865 63.987 62.100 0.037 0.000 1.144 172 T CB -0.503 68.349 68.868 -0.025 0.000 0.864 172 T HN 0.587 nan 8.240 nan 0.000 0.444 173 H N 0.964 120.060 119.070 0.044 0.000 2.353 173 H HA -0.063 4.490 4.556 -0.005 0.000 0.298 173 H C 1.970 177.361 175.328 0.105 0.000 1.103 173 H CA 1.715 57.800 56.048 0.063 0.000 1.293 173 H CB -0.643 29.151 29.762 0.053 0.000 1.372 173 H HN 0.169 nan 8.280 nan 0.000 0.501 174 V N 0.595 120.520 119.914 0.018 0.000 2.307 174 V HA -0.213 3.904 4.120 -0.005 0.000 0.245 174 V C 2.795 178.935 176.094 0.077 0.000 1.045 174 V CA 1.731 64.048 62.300 0.028 0.000 1.024 174 V CB -0.651 31.372 31.823 0.333 0.000 0.651 174 V HN 0.397 nan 8.190 nan 0.000 0.449 175 L N -0.663 120.659 121.223 0.165 0.000 2.079 175 L HA -0.195 4.142 4.340 -0.005 0.000 0.210 175 L C 2.406 179.369 176.870 0.155 0.000 1.081 175 L CA 1.444 56.377 54.840 0.156 0.000 0.752 175 L CB -0.547 41.562 42.059 0.083 0.000 0.896 175 L HN 0.306 nan 8.230 nan 0.000 0.433 176 L N -0.912 120.364 121.223 0.089 0.000 2.191 176 L HA -0.175 4.162 4.340 -0.005 0.000 0.212 176 L C 2.110 179.036 176.870 0.093 0.000 1.103 176 L CA 0.880 55.781 54.840 0.101 0.000 0.769 176 L CB -0.264 41.830 42.059 0.059 0.000 0.908 176 L HN 0.174 nan 8.230 nan 0.000 0.438 177 S N -1.672 114.037 115.700 0.014 0.000 2.605 177 S HA -0.007 4.460 4.470 -0.005 0.000 0.217 177 S C 0.831 175.446 174.600 0.024 0.000 0.958 177 S CA -0.023 58.175 58.200 -0.003 0.000 0.919 177 S CB -0.158 62.989 63.200 -0.089 0.000 0.780 177 S HN 0.302 nan 8.310 nan 0.000 0.507 178 T N 3.338 117.931 114.554 0.065 0.000 2.916 178 T HA 0.109 4.456 4.350 -0.005 0.000 0.303 178 T C -1.685 173.031 174.700 0.027 0.000 1.025 178 T CA -1.529 60.602 62.100 0.052 0.000 1.142 178 T CB 0.715 69.644 68.868 0.102 0.000 0.947 178 T HN 0.004 nan 8.240 nan 0.000 0.544 179 P HA -0.135 nan 4.420 nan 0.000 0.216 179 P C 1.127 178.413 177.300 -0.023 0.000 1.154 179 P CA 1.305 64.398 63.100 -0.012 0.000 0.865 179 P CB 0.021 31.708 31.700 -0.021 0.000 0.789 180 A N -1.527 121.271 122.820 -0.036 0.000 2.178 180 A HA -0.072 4.245 4.320 -0.005 0.000 0.218 180 A C 1.771 179.316 177.584 -0.065 0.000 1.157 180 A CA 1.135 53.134 52.037 -0.064 0.000 0.689 180 A CB -1.163 17.775 19.000 -0.104 0.000 0.787 180 A HN 0.203 nan 8.150 nan 0.000 0.465 181 L N -0.866 120.345 121.223 -0.019 0.000 2.906 181 L HA 0.188 4.526 4.340 -0.005 0.000 0.255 181 L C 0.012 176.883 176.870 0.001 0.000 1.166 181 L CA -0.331 54.507 54.840 -0.003 0.000 0.977 181 L CB 0.158 42.303 42.059 0.144 0.000 1.313 181 L HN 0.276 nan 8.230 nan 0.000 0.549 182 E N 1.316 121.513 120.200 -0.006 0.000 2.529 182 E HA 0.079 4.427 4.350 -0.005 0.000 0.259 182 E C 1.137 177.722 176.600 -0.024 0.000 0.966 182 E CA 0.654 57.053 56.400 -0.001 0.000 0.937 182 E CB 0.499 30.195 29.700 -0.008 0.000 0.923 182 E HN 0.316 nan 8.360 nan 0.000 0.468 183 A N 2.470 125.287 122.820 -0.005 0.000 2.816 183 A HA -0.243 4.074 4.320 -0.005 0.000 0.270 183 A C 1.126 178.668 177.584 -0.071 0.000 1.413 183 A CA 1.038 53.063 52.037 -0.020 0.000 0.866 183 A CB -2.009 16.976 19.000 -0.025 0.000 1.032 183 A HN 0.422 nan 8.150 nan 0.000 0.642 184 V N -1.961 117.875 119.914 -0.130 0.000 2.426 184 V HA 0.150 4.268 4.120 -0.005 0.000 0.242 184 V C 1.208 177.057 176.094 -0.410 0.000 1.036 184 V CA 1.675 63.770 62.300 -0.343 0.000 1.044 184 V CB -0.335 31.139 31.823 -0.583 0.000 0.688 184 V HN 0.516 nan 8.190 nan 0.000 0.462 185 F N 0.897 120.859 119.950 0.020 0.000 2.399 185 F HA 0.480 5.004 4.527 -0.004 0.000 0.328 185 F C 1.004 176.827 175.800 0.039 0.000 1.084 185 F CA -0.827 57.192 58.000 0.032 0.000 1.053 185 F CB 0.772 39.796 39.000 0.039 0.000 1.209 185 F HN 0.002 nan 8.300 nan 0.000 0.502 186 T N -2.296 112.413 114.554 0.258 0.000 2.849 186 T HA 0.133 4.480 4.350 -0.005 0.000 0.284 186 T C 0.808 175.623 174.700 0.191 0.000 1.004 186 T CA -0.752 61.452 62.100 0.173 0.000 1.021 186 T CB 0.811 69.771 68.868 0.153 0.000 1.013 186 T HN 0.525 nan 8.240 nan 0.000 0.527 187 D N 0.032 120.537 120.400 0.175 0.000 2.149 187 D HA -0.094 4.543 4.640 -0.005 0.000 0.198 187 D C 1.879 178.414 176.300 0.391 0.000 0.990 187 D CA 0.810 54.955 54.000 0.241 0.000 0.839 187 D CB -0.133 40.747 40.800 0.133 0.000 0.948 187 D HN 0.384 nan 8.370 nan 0.000 0.460 188 L N 1.355 122.810 121.223 0.386 0.000 2.056 188 L HA -0.125 4.212 4.340 -0.005 0.000 0.207 188 L C 2.014 178.916 176.870 0.053 0.000 1.078 188 L CA 1.622 56.576 54.840 0.191 0.000 0.749 188 L CB -0.292 41.866 42.059 0.165 0.000 0.901 188 L HN -0.068 nan 8.230 nan 0.000 0.433 189 E N -0.555 119.710 120.200 0.109 0.000 2.106 189 E HA -0.206 4.141 4.350 -0.005 0.000 0.192 189 E C 2.276 178.866 176.600 -0.017 0.000 0.984 189 E CA 1.462 57.897 56.400 0.058 0.000 0.806 189 E CB -0.172 29.622 29.700 0.157 0.000 0.750 189 E HN 0.535 nan 8.360 nan 0.000 0.458 190 I N 0.795 121.390 120.570 0.041 0.000 2.252 190 I HA -0.242 3.926 4.170 -0.005 0.000 0.245 190 I C 2.441 178.553 176.117 -0.008 0.000 1.102 190 I CA 0.513 61.823 61.300 0.017 0.000 1.385 190 I CB -0.100 37.947 38.000 0.078 0.000 1.064 190 I HN 0.132 nan 8.210 nan 0.000 0.414 191 L N 1.190 122.397 121.223 -0.027 0.000 2.046 191 L HA -0.164 4.173 4.340 -0.005 0.000 0.208 191 L C 2.549 179.421 176.870 0.003 0.000 1.077 191 L CA 2.159 56.938 54.840 -0.103 0.000 0.747 191 L CB -0.751 41.100 42.059 -0.347 0.000 0.896 191 L HN 0.185 nan 8.230 nan 0.000 0.432 192 A N -0.414 122.389 122.820 -0.027 0.000 1.877 192 A HA -0.117 4.200 4.320 -0.005 0.000 0.216 192 A C 2.466 180.094 177.584 0.074 0.000 1.186 192 A CA 1.950 54.010 52.037 0.037 0.000 0.620 192 A CB -1.257 17.746 19.000 0.004 0.000 0.822 192 A HN 0.593 nan 8.150 nan 0.000 0.443 193 A N -0.176 122.642 122.820 -0.003 0.000 1.902 193 A HA -0.081 4.236 4.320 -0.005 0.000 0.217 193 A C 2.145 179.744 177.584 0.025 0.000 1.181 193 A CA 1.597 53.614 52.037 -0.033 0.000 0.623 193 A CB -0.584 18.346 19.000 -0.117 0.000 0.818 193 A HN 0.508 nan 8.150 nan 0.000 0.443 194 I N -2.209 118.407 120.570 0.076 0.000 2.233 194 I HA -0.169 3.998 4.170 -0.005 0.000 0.243 194 I C 2.346 178.594 176.117 0.218 0.000 1.093 194 I CA 1.371 62.753 61.300 0.137 0.000 1.380 194 I CB -0.345 37.751 38.000 0.160 0.000 1.067 194 I HN 0.414 nan 8.210 nan 0.000 0.413 195 F N 1.953 121.988 119.950 0.141 0.000 2.134 195 F HA -0.206 4.317 4.527 -0.007 0.000 0.299 195 F C 2.459 178.313 175.800 0.090 0.000 1.097 195 F CA 1.320 59.426 58.000 0.177 0.000 1.264 195 F CB -0.331 38.800 39.000 0.217 0.000 1.001 195 F HN -0.004 nan 8.300 nan 0.000 0.479 196 A N -0.601 122.271 122.820 0.086 0.000 1.902 196 A HA -0.173 4.144 4.320 -0.005 0.000 0.217 196 A C 2.381 179.934 177.584 -0.052 0.000 1.181 196 A CA 2.032 54.053 52.037 -0.027 0.000 0.623 196 A CB -1.285 17.738 19.000 0.039 0.000 0.818 196 A HN 0.417 nan 8.150 nan 0.000 0.443 197 S N -0.168 115.508 115.700 -0.039 0.000 2.370 197 S HA -0.073 4.395 4.470 -0.005 0.000 0.226 197 S C 2.272 176.892 174.600 0.033 0.000 1.033 197 S CA 1.232 59.392 58.200 -0.067 0.000 1.011 197 S CB -0.450 62.696 63.200 -0.090 0.000 0.852 197 S HN 0.807 nan 8.310 nan 0.000 0.457 198 A N 1.590 124.391 122.820 -0.032 0.000 1.930 198 A HA 0.004 4.321 4.320 -0.005 0.000 0.217 198 A C 2.031 179.604 177.584 -0.019 0.000 1.175 198 A CA 1.392 53.402 52.037 -0.046 0.000 0.627 198 A CB -0.641 18.330 19.000 -0.048 0.000 0.815 198 A HN 0.693 nan 8.150 nan 0.000 0.443 199 I N -3.398 117.073 120.570 -0.165 0.000 3.956 199 I HA 0.083 4.250 4.170 -0.005 0.000 0.333 199 I C 1.900 177.957 176.117 -0.100 0.000 1.302 199 I CA 0.636 61.835 61.300 -0.168 0.000 1.122 199 I CB -0.529 37.204 38.000 -0.444 0.000 1.013 199 I HN 0.467 nan 8.210 nan 0.000 0.405 200 H N 1.040 120.049 119.070 -0.102 0.000 2.492 200 H HA -0.154 4.400 4.556 -0.005 0.000 0.296 200 H C 0.081 175.247 175.328 -0.269 0.000 1.095 200 H CA 1.701 57.696 56.048 -0.087 0.000 1.281 200 H CB -0.219 29.523 29.762 -0.034 0.000 1.374 200 H HN 0.420 nan 8.280 nan 0.000 0.545 201 D N 0.963 120.844 120.400 -0.865 0.000 2.582 201 D HA 0.122 4.759 4.640 -0.005 0.000 0.246 201 D C -0.117 175.669 176.300 -0.856 0.000 1.334 201 D CA -0.293 52.996 54.000 -1.184 0.000 0.805 201 D CB 0.830 41.351 40.800 -0.465 0.000 1.087 201 D HN 0.123 nan 8.370 nan 0.000 0.499 202 V N 1.451 120.883 119.914 -0.804 0.000 2.694 202 V HA -0.029 4.089 4.120 -0.005 0.000 0.306 202 V C 0.731 176.616 176.094 -0.348 0.000 1.054 202 V CA 0.841 62.492 62.300 -1.082 0.000 1.161 202 V CB 0.758 32.178 31.823 -0.672 0.000 0.916 202 V HN 0.377 nan 8.190 nan 0.000 0.490 203 D N 2.937 123.135 120.400 -0.337 0.000 2.945 203 D HA -0.223 4.415 4.640 -0.005 0.000 0.225 203 D C 0.125 176.367 176.300 -0.097 0.000 1.158 203 D CA 1.287 55.282 54.000 -0.009 0.000 0.805 203 D CB -1.465 39.451 40.800 0.193 0.000 1.098 203 D HN 0.893 nan 8.370 nan 0.000 0.426 204 H N 0.044 118.980 119.070 -0.224 0.000 2.929 204 H HA 0.162 4.716 4.556 -0.003 0.000 0.317 204 H C -1.530 173.567 175.328 -0.385 0.000 1.031 204 H CA -0.484 55.512 56.048 -0.086 0.000 1.466 204 H CB 1.302 31.051 29.762 -0.021 0.000 1.482 204 H HN 0.128 nan 8.280 nan 0.000 0.561 205 P HA 0.083 nan 4.420 nan 0.000 0.249 205 P C 0.675 178.073 177.300 0.163 0.000 1.229 205 P CA 1.158 64.262 63.100 0.007 0.000 0.788 205 P CB 0.565 32.273 31.700 0.014 0.000 1.072 206 G N -0.270 108.773 108.800 0.405 0.000 2.176 206 G HA2 -0.181 3.777 3.960 -0.005 0.000 0.253 206 G HA3 -0.181 3.777 3.960 -0.005 0.000 0.253 206 G C 0.064 175.054 174.900 0.151 0.000 0.979 206 G CA 0.124 45.379 45.100 0.258 0.000 0.641 206 G HN 0.537 nan 8.290 nan 0.000 0.530 207 V N -1.379 118.593 119.914 0.097 0.000 2.914 207 V HA 0.941 5.058 4.120 -0.005 0.000 0.314 207 V C 0.636 176.746 176.094 0.027 0.000 1.084 207 V CA -0.187 62.062 62.300 -0.086 0.000 0.963 207 V CB 1.508 33.081 31.823 -0.416 0.000 1.025 207 V HN 1.399 nan 8.190 nan 0.000 0.432 208 S N 1.831 117.545 115.700 0.024 0.000 2.608 208 S HA 0.221 4.688 4.470 -0.005 0.000 0.261 208 S C 0.823 175.458 174.600 0.059 0.000 1.314 208 S CA -0.024 58.203 58.200 0.045 0.000 0.992 208 S CB 0.436 63.643 63.200 0.011 0.000 0.935 208 S HN 0.803 nan 8.310 nan 0.000 0.564 209 N N 0.848 119.562 118.700 0.023 0.000 2.104 209 N HA -0.154 4.583 4.740 -0.005 0.000 0.190 209 N C 1.741 177.275 175.510 0.039 0.000 1.024 209 N CA 1.581 54.639 53.050 0.013 0.000 0.853 209 N CB -0.761 37.727 38.487 0.002 0.000 1.008 209 N HN 0.765 nan 8.380 nan 0.000 0.424 210 Q N 0.156 119.984 119.800 0.045 0.000 2.135 210 Q HA -0.052 4.285 4.340 -0.005 0.000 0.204 210 Q C 1.821 177.856 176.000 0.058 0.000 0.981 210 Q CA 1.144 56.969 55.803 0.037 0.000 0.856 210 Q CB -0.542 28.212 28.738 0.026 0.000 0.902 210 Q HN 0.400 nan 8.270 nan 0.000 0.425 211 F N -0.329 119.599 119.950 -0.037 0.000 2.134 211 F HA -0.116 4.407 4.527 -0.005 0.000 0.299 211 F C 1.497 177.280 175.800 -0.028 0.000 1.097 211 F CA 1.216 59.198 58.000 -0.030 0.000 1.264 211 F CB -0.049 38.936 39.000 -0.025 0.000 1.001 211 F HN 0.084 nan 8.300 nan 0.000 0.479 212 L N -0.253 121.071 121.223 0.169 0.000 2.141 212 L HA -0.206 4.131 4.340 -0.005 0.000 0.209 212 L C 2.378 179.226 176.870 -0.037 0.000 1.094 212 L CA 1.120 55.997 54.840 0.062 0.000 0.763 212 L CB -0.614 41.474 42.059 0.047 0.000 0.908 212 L HN 0.203 nan 8.230 nan 0.000 0.437 213 I N -0.165 120.386 120.570 -0.032 0.000 2.233 213 I HA -0.225 3.942 4.170 -0.005 0.000 0.243 213 I C 2.034 178.099 176.117 -0.086 0.000 1.093 213 I CA 0.955 62.229 61.300 -0.045 0.000 1.380 213 I CB -0.338 37.649 38.000 -0.022 0.000 1.067 213 I HN 0.290 nan 8.210 nan 0.000 0.413 214 N N 0.483 119.108 118.700 -0.124 0.000 2.364 214 N HA -0.129 4.608 4.740 -0.005 0.000 0.183 214 N C 1.649 177.033 175.510 -0.209 0.000 1.022 214 N CA 1.788 54.743 53.050 -0.159 0.000 0.883 214 N CB -0.474 37.907 38.487 -0.177 0.000 0.965 214 N HN 0.464 nan 8.380 nan 0.000 0.438 215 T N -2.862 111.528 114.554 -0.272 0.000 3.107 215 T HA 0.123 4.470 4.350 -0.005 0.000 0.249 215 T C 0.286 174.904 174.700 -0.137 0.000 1.096 215 T CA -0.380 61.569 62.100 -0.252 0.000 1.012 215 T CB -0.024 68.632 68.868 -0.352 0.000 0.977 215 T HN -0.057 nan 8.240 nan 0.000 0.527 216 N N 2.274 120.911 118.700 -0.106 0.000 2.725 216 N HA -0.149 4.588 4.740 -0.005 0.000 0.251 216 N C 0.033 175.508 175.510 -0.059 0.000 1.031 216 N CA 0.967 53.975 53.050 -0.070 0.000 0.720 216 N CB -1.806 36.645 38.487 -0.060 0.000 0.930 216 N HN 0.922 nan 8.380 nan 0.000 0.543 217 S N -1.487 114.178 115.700 -0.058 0.000 2.584 217 S HA 0.127 4.595 4.470 -0.005 0.000 0.270 217 S C 1.354 175.927 174.600 -0.046 0.000 1.346 217 S CA -0.224 57.950 58.200 -0.042 0.000 1.018 217 S CB 1.927 65.111 63.200 -0.027 0.000 0.899 217 S HN 0.371 nan 8.310 nan 0.000 0.542 218 E N 0.719 120.890 120.200 -0.048 0.000 2.077 218 E HA -0.130 4.217 4.350 -0.005 0.000 0.193 218 E C 1.769 178.319 176.600 -0.083 0.000 0.989 218 E CA 1.000 57.364 56.400 -0.061 0.000 0.800 218 E CB -0.216 29.451 29.700 -0.055 0.000 0.746 218 E HN 0.759 nan 8.360 nan 0.000 0.452 219 L N 0.274 121.446 121.223 -0.086 0.000 2.042 219 L HA -0.231 4.106 4.340 -0.005 0.000 0.210 219 L C 2.611 179.473 176.870 -0.014 0.000 1.076 219 L CA 1.305 56.094 54.840 -0.084 0.000 0.749 219 L CB -0.471 41.510 42.059 -0.130 0.000 0.893 219 L HN 0.253 nan 8.230 nan 0.000 0.432 220 A N -0.441 122.371 122.820 -0.014 0.000 1.930 220 A HA -0.219 4.098 4.320 -0.005 0.000 0.217 220 A C 2.138 179.717 177.584 -0.007 0.000 1.175 220 A CA 1.480 53.523 52.037 0.010 0.000 0.627 220 A CB -0.589 18.404 19.000 -0.010 0.000 0.815 220 A HN 0.346 nan 8.150 nan 0.000 0.443 221 L N -0.847 120.350 121.223 -0.043 0.000 2.017 221 L HA -0.157 4.180 4.340 -0.005 0.000 0.208 221 L C 2.356 179.172 176.870 -0.090 0.000 1.073 221 L CA 2.064 56.870 54.840 -0.056 0.000 0.745 221 L CB -0.506 41.516 42.059 -0.061 0.000 0.894 221 L HN 0.288 nan 8.230 nan 0.000 0.432 222 M N -1.292 118.207 119.600 -0.168 0.000 2.108 222 M HA -0.209 4.269 4.480 -0.005 0.000 0.261 222 M C 1.719 177.797 176.300 -0.371 0.000 1.066 222 M CA 1.664 56.767 55.300 -0.328 0.000 1.107 222 M CB -1.130 31.154 32.600 -0.527 0.000 1.356 222 M HN 0.274 nan 8.290 nan 0.000 0.406 223 Y N 0.750 121.043 120.300 -0.012 0.000 2.532 223 Y HA 0.213 4.764 4.550 0.002 0.000 0.283 223 Y C 0.330 176.225 175.900 -0.007 0.000 1.181 223 Y CA -0.983 57.114 58.100 -0.005 0.000 1.256 223 Y CB -0.930 37.526 38.460 -0.007 0.000 1.112 223 Y HN 0.351 nan 8.280 nan 0.000 0.521 224 N N 1.433 120.182 118.700 0.082 0.000 2.714 224 N HA -0.247 4.490 4.740 -0.005 0.000 0.252 224 N C -0.557 174.986 175.510 0.055 0.000 1.014 224 N CA 1.373 54.454 53.050 0.052 0.000 0.735 224 N CB -0.988 37.528 38.487 0.047 0.000 0.924 224 N HN 0.488 nan 8.380 nan 0.000 0.540 225 D N -2.371 118.062 120.400 0.055 0.000 3.018 225 D HA -0.175 4.463 4.640 -0.005 0.000 0.224 225 D C -0.646 175.678 176.300 0.040 0.000 1.185 225 D CA 1.521 55.544 54.000 0.038 0.000 0.858 225 D CB -1.370 39.440 40.800 0.017 0.000 1.112 225 D HN 0.490 nan 8.370 nan 0.000 0.415 226 S N -0.419 115.317 115.700 0.059 0.000 2.474 226 S HA 0.408 4.876 4.470 -0.005 0.000 0.321 226 S C 0.465 175.073 174.600 0.014 0.000 1.080 226 S CA -0.526 57.697 58.200 0.039 0.000 1.106 226 S CB 2.021 65.248 63.200 0.046 0.000 0.984 226 S HN 0.151 nan 8.310 nan 0.000 0.464 227 S N 1.441 117.138 115.700 -0.005 0.000 3.491 227 S HA -0.146 4.322 4.470 -0.005 0.000 0.371 227 S C 1.446 175.981 174.600 -0.109 0.000 0.980 227 S CA 0.418 58.595 58.200 -0.039 0.000 1.204 227 S CB -1.632 61.544 63.200 -0.039 0.000 0.915 227 S HN 0.635 nan 8.310 nan 0.000 0.482 228 V N 0.635 120.511 119.914 -0.064 0.000 2.219 228 V HA -0.289 3.829 4.120 -0.005 0.000 0.248 228 V C 2.273 178.248 176.094 -0.198 0.000 1.053 228 V CA 2.591 64.853 62.300 -0.063 0.000 1.009 228 V CB -0.535 31.294 31.823 0.011 0.000 0.636 228 V HN 0.682 nan 8.190 nan 0.000 0.445 229 L N -0.608 120.482 121.223 -0.222 0.000 2.046 229 L HA -0.201 4.137 4.340 -0.005 0.000 0.208 229 L C 2.658 179.165 176.870 -0.606 0.000 1.077 229 L CA 1.601 56.173 54.840 -0.446 0.000 0.747 229 L CB -0.617 41.198 42.059 -0.407 0.000 0.896 229 L HN 0.339 nan 8.230 nan 0.000 0.432 230 E N -0.003 120.059 120.200 -0.229 0.000 2.085 230 E HA -0.196 4.151 4.350 -0.005 0.000 0.194 230 E C 1.990 178.501 176.600 -0.148 0.000 0.994 230 E CA 1.003 57.384 56.400 -0.032 0.000 0.801 230 E CB -0.236 29.486 29.700 0.036 0.000 0.743 230 E HN 0.347 nan 8.360 nan 0.000 0.453 231 N N -0.267 118.228 118.700 -0.341 0.000 2.188 231 N HA -0.163 4.574 4.740 -0.005 0.000 0.184 231 N C 1.777 176.995 175.510 -0.486 0.000 1.018 231 N CA 1.131 53.858 53.050 -0.538 0.000 0.858 231 N CB -0.205 37.584 38.487 -1.163 0.000 0.989 231 N HN 0.266 nan 8.380 nan 0.000 0.426 232 H N 0.720 119.454 119.070 -0.560 0.000 2.357 232 H HA -0.032 4.520 4.556 -0.008 0.000 0.301 232 H C 1.811 177.061 175.328 -0.131 0.000 1.082 232 H CA 1.691 57.612 56.048 -0.211 0.000 1.342 232 H CB -0.106 29.549 29.762 -0.179 0.000 1.389 232 H HN 0.273 nan 8.280 nan 0.000 0.511 233 H N -0.007 118.970 119.070 -0.155 0.000 2.352 233 H HA -0.127 4.428 4.556 -0.003 0.000 0.299 233 H C 2.604 177.824 175.328 -0.181 0.000 1.097 233 H CA 1.538 57.462 56.048 -0.206 0.000 1.311 233 H CB -0.548 29.139 29.762 -0.125 0.000 1.377 233 H HN 0.352 nan 8.280 nan 0.000 0.504 234 L N 0.083 121.321 121.223 0.026 0.000 1.994 234 L HA -0.147 4.190 4.340 -0.005 0.000 0.208 234 L C 2.920 179.889 176.870 0.165 0.000 1.071 234 L CA 1.060 55.942 54.840 0.071 0.000 0.745 234 L CB -0.574 41.591 42.059 0.177 0.000 0.892 234 L HN 0.221 nan 8.230 nan 0.000 0.431 235 A N -0.435 122.467 122.820 0.137 0.000 1.892 235 A HA -0.205 4.112 4.320 -0.005 0.000 0.218 235 A C 2.302 179.944 177.584 0.098 0.000 1.188 235 A CA 2.258 54.405 52.037 0.183 0.000 0.631 235 A CB -0.979 18.145 19.000 0.206 0.000 0.822 235 A HN 0.235 nan 8.150 nan 0.000 0.447 236 V N -0.281 119.577 119.914 -0.094 0.000 2.307 236 V HA -0.137 3.980 4.120 -0.005 0.000 0.245 236 V C 2.841 178.899 176.094 -0.061 0.000 1.045 236 V CA 1.863 64.080 62.300 -0.139 0.000 1.024 236 V CB -1.496 30.142 31.823 -0.309 0.000 0.651 236 V HN 0.626 nan 8.190 nan 0.000 0.449 237 G N -0.626 108.122 108.800 -0.086 0.000 2.440 237 G HA2 -0.258 3.700 3.960 -0.005 0.000 0.218 237 G HA3 -0.258 3.700 3.960 -0.005 0.000 0.218 237 G C 1.444 176.409 174.900 0.107 0.000 1.154 237 G CA 0.967 46.016 45.100 -0.086 0.000 0.767 237 G HN 0.455 nan 8.290 nan 0.000 0.552 238 F N 0.774 120.859 119.950 0.225 0.000 2.187 238 F HA 0.174 4.700 4.527 -0.002 0.000 0.295 238 F C 2.466 178.370 175.800 0.174 0.000 1.091 238 F CA 1.197 59.346 58.000 0.248 0.000 1.308 238 F CB -0.248 38.859 39.000 0.179 0.000 1.030 238 F HN 0.031 nan 8.300 nan 0.000 0.487 239 K N 1.098 121.674 120.400 0.294 0.000 2.103 239 K HA -0.117 4.200 4.320 -0.005 0.000 0.207 239 K C 1.762 178.442 176.600 0.135 0.000 1.048 239 K CA 1.394 57.784 56.287 0.171 0.000 0.930 239 K CB -0.714 31.846 32.500 0.101 0.000 0.716 239 K HN 0.282 nan 8.250 nan 0.000 0.444 240 L N 0.387 121.687 121.223 0.128 0.000 2.362 240 L HA -0.084 4.254 4.340 -0.005 0.000 0.219 240 L C 1.873 178.903 176.870 0.266 0.000 1.134 240 L CA 0.496 55.397 54.840 0.102 0.000 0.807 240 L CB -0.331 41.707 42.059 -0.034 0.000 0.927 240 L HN 0.166 nan 8.230 nan 0.000 0.447 241 L N -0.700 120.711 121.223 0.313 0.000 2.362 241 L HA -0.185 4.153 4.340 -0.005 0.000 0.219 241 L C 2.151 179.100 176.870 0.131 0.000 1.134 241 L CA 0.893 55.851 54.840 0.196 0.000 0.807 241 L CB -0.300 41.837 42.059 0.131 0.000 0.927 241 L HN 0.368 nan 8.230 nan 0.000 0.447 242 Q N -0.516 119.359 119.800 0.126 0.000 2.403 242 Q HA 0.047 4.384 4.340 -0.005 0.000 0.203 242 Q C 0.225 176.268 176.000 0.071 0.000 0.932 242 Q CA 0.054 55.909 55.803 0.086 0.000 0.945 242 Q CB 0.350 29.135 28.738 0.079 0.000 1.045 242 Q HN 0.523 nan 8.270 nan 0.000 0.511 243 E N 1.183 121.431 120.200 0.079 0.000 2.369 243 E HA 0.029 4.376 4.350 -0.005 0.000 0.255 243 E C -0.297 176.338 176.600 0.058 0.000 1.172 243 E CA -0.421 56.016 56.400 0.062 0.000 0.932 243 E CB 0.504 30.237 29.700 0.056 0.000 1.040 243 E HN -0.045 nan 8.360 nan 0.000 0.454 244 E N 1.777 122.004 120.200 0.045 0.000 2.585 244 E HA -0.201 4.146 4.350 -0.005 0.000 0.252 244 E C -0.160 176.463 176.600 0.038 0.000 0.981 244 E CA 0.743 57.165 56.400 0.037 0.000 0.943 244 E CB -0.476 29.241 29.700 0.029 0.000 0.923 244 E HN 0.619 nan 8.360 nan 0.000 0.486 245 N N 3.199 121.919 118.700 0.033 0.000 2.725 245 N HA -0.274 4.464 4.740 -0.005 0.000 0.251 245 N C -0.546 174.989 175.510 0.042 0.000 1.031 245 N CA 0.474 53.541 53.050 0.029 0.000 0.720 245 N CB -1.108 37.392 38.487 0.021 0.000 0.930 245 N HN 0.506 nan 8.380 nan 0.000 0.543 246 C N -0.603 118.734 119.300 0.060 0.000 3.336 246 C HA 0.149 4.606 4.460 -0.005 0.000 0.291 246 C C 0.636 175.634 174.990 0.013 0.000 1.363 246 C CA -0.366 58.722 59.018 0.118 0.000 1.737 246 C CB -0.343 27.528 27.740 0.219 0.000 2.274 246 C HN 0.477 nan 8.230 nan 0.000 0.663 247 D N 2.273 122.653 120.400 -0.034 0.000 2.498 247 D HA 0.106 4.743 4.640 -0.005 0.000 0.229 247 D C 1.360 177.525 176.300 -0.225 0.000 1.188 247 D CA -0.139 53.792 54.000 -0.115 0.000 1.028 247 D CB -0.149 40.637 40.800 -0.023 0.000 1.087 247 D HN 0.609 nan 8.370 nan 0.000 0.510 248 I N -1.190 119.081 120.570 -0.499 0.000 2.916 248 I HA -0.076 4.092 4.170 -0.005 0.000 0.267 248 I C 0.425 176.227 176.117 -0.526 0.000 1.263 248 I CA 0.709 61.677 61.300 -0.554 0.000 1.471 248 I CB -0.352 37.181 38.000 -0.779 0.000 1.089 248 I HN 0.013 nan 8.210 nan 0.000 0.468 249 F N 2.112 121.980 119.950 -0.137 0.000 2.639 249 F HA 0.191 4.714 4.527 -0.006 0.000 0.300 249 F C 2.284 178.055 175.800 -0.049 0.000 1.109 249 F CA -0.612 57.320 58.000 -0.114 0.000 1.335 249 F CB -0.662 38.229 39.000 -0.181 0.000 1.014 249 F HN 0.213 nan 8.300 nan 0.000 0.537 250 Q N -0.178 119.664 119.800 0.071 0.000 2.234 250 Q HA -0.192 4.146 4.340 -0.005 0.000 0.206 250 Q C 0.715 176.760 176.000 0.074 0.000 0.980 250 Q CA 1.685 57.525 55.803 0.061 0.000 0.869 250 Q CB -0.374 28.381 28.738 0.028 0.000 0.912 250 Q HN 0.238 nan 8.270 nan 0.000 0.436 251 N N -0.035 118.723 118.700 0.096 0.000 2.270 251 N HA 0.167 4.904 4.740 -0.005 0.000 0.198 251 N C -0.650 174.931 175.510 0.119 0.000 1.117 251 N CA 0.023 53.131 53.050 0.097 0.000 0.845 251 N CB 0.384 38.928 38.487 0.095 0.000 0.980 251 N HN 0.130 nan 8.380 nan 0.000 0.486 252 L N 0.889 122.194 121.223 0.136 0.000 2.418 252 L HA 0.197 4.535 4.340 -0.005 0.000 0.265 252 L C 1.344 178.257 176.870 0.071 0.000 1.143 252 L CA -0.210 54.707 54.840 0.128 0.000 0.809 252 L CB 0.683 42.801 42.059 0.098 0.000 1.124 252 L HN 0.059 nan 8.230 nan 0.000 0.456 253 T N -1.452 113.137 114.554 0.059 0.000 2.813 253 T HA 0.149 4.496 4.350 -0.005 0.000 0.297 253 T C 1.091 175.796 174.700 0.008 0.000 1.036 253 T CA -0.521 61.597 62.100 0.031 0.000 1.044 253 T CB 0.745 69.630 68.868 0.028 0.000 0.993 253 T HN 0.505 nan 8.240 nan 0.000 0.535 254 K N 0.978 121.377 120.400 -0.002 0.000 2.103 254 K HA -0.083 4.234 4.320 -0.005 0.000 0.207 254 K C 2.129 178.710 176.600 -0.032 0.000 1.048 254 K CA 1.652 57.926 56.287 -0.020 0.000 0.930 254 K CB -0.387 32.102 32.500 -0.019 0.000 0.716 254 K HN 0.680 nan 8.250 nan 0.000 0.444 255 K N 0.056 120.444 120.400 -0.019 0.000 2.026 255 K HA -0.157 4.161 4.320 -0.005 0.000 0.208 255 K C 2.350 178.933 176.600 -0.028 0.000 1.048 255 K CA 1.873 58.146 56.287 -0.023 0.000 0.929 255 K CB -0.105 32.390 32.500 -0.008 0.000 0.713 255 K HN 0.312 nan 8.250 nan 0.000 0.439 256 Q N 0.164 119.956 119.800 -0.012 0.000 2.084 256 Q HA -0.134 4.203 4.340 -0.005 0.000 0.202 256 Q C 2.152 178.093 176.000 -0.099 0.000 0.978 256 Q CA 1.332 57.124 55.803 -0.019 0.000 0.844 256 Q CB -0.035 28.728 28.738 0.041 0.000 0.898 256 Q HN 0.242 nan 8.270 nan 0.000 0.426 257 R N 0.395 120.830 120.500 -0.108 0.000 2.081 257 R HA -0.131 4.207 4.340 -0.005 0.000 0.235 257 R C 2.271 178.471 176.300 -0.167 0.000 1.131 257 R CA 1.223 57.218 56.100 -0.176 0.000 0.960 257 R CB -0.119 30.109 30.300 -0.121 0.000 0.856 257 R HN 0.366 nan 8.270 nan 0.000 0.436 258 Q N -0.211 119.519 119.800 -0.117 0.000 2.119 258 Q HA -0.106 4.231 4.340 -0.005 0.000 0.201 258 Q C 2.195 178.131 176.000 -0.107 0.000 0.972 258 Q CA 1.459 57.194 55.803 -0.113 0.000 0.847 258 Q CB -0.033 28.651 28.738 -0.090 0.000 0.903 258 Q HN 0.204 nan 8.270 nan 0.000 0.433 259 S N 0.732 116.376 115.700 -0.093 0.000 2.371 259 S HA -0.115 4.352 4.470 -0.005 0.000 0.224 259 S C 1.894 176.462 174.600 -0.052 0.000 1.029 259 S CA 0.594 58.754 58.200 -0.067 0.000 0.978 259 S CB -0.107 63.072 63.200 -0.036 0.000 0.833 259 S HN 0.297 nan 8.310 nan 0.000 0.466 260 L N 2.306 123.457 121.223 -0.120 0.000 2.017 260 L HA 0.038 4.375 4.340 -0.005 0.000 0.208 260 L C 2.491 179.313 176.870 -0.080 0.000 1.073 260 L CA 2.178 56.915 54.840 -0.172 0.000 0.745 260 L CB -0.882 40.927 42.059 -0.417 0.000 0.894 260 L HN 0.324 nan 8.230 nan 0.000 0.432 261 R N -0.339 120.099 120.500 -0.103 0.000 2.083 261 R HA -0.237 4.100 4.340 -0.005 0.000 0.237 261 R C 2.500 178.832 176.300 0.052 0.000 1.137 261 R CA 2.035 58.120 56.100 -0.025 0.000 0.951 261 R CB -0.309 29.839 30.300 -0.254 0.000 0.851 261 R HN 0.419 nan 8.270 nan 0.000 0.434 262 K N 0.076 120.477 120.400 0.001 0.000 2.057 262 K HA -0.144 4.173 4.320 -0.005 0.000 0.207 262 K C 2.139 178.826 176.600 0.145 0.000 1.049 262 K CA 1.841 58.154 56.287 0.043 0.000 0.931 262 K CB -0.033 32.452 32.500 -0.026 0.000 0.714 262 K HN 0.220 nan 8.250 nan 0.000 0.440 263 M N 0.146 119.845 119.600 0.165 0.000 2.132 263 M HA -0.152 4.325 4.480 -0.005 0.000 0.263 263 M C 2.131 178.520 176.300 0.148 0.000 1.065 263 M CA 1.145 56.562 55.300 0.194 0.000 1.122 263 M CB -0.048 32.648 32.600 0.159 0.000 1.365 263 M HN -0.001 nan 8.290 nan 0.000 0.411 264 V N 0.776 120.798 119.914 0.180 0.000 2.343 264 V HA -0.261 3.856 4.120 -0.005 0.000 0.247 264 V C 2.191 178.420 176.094 0.225 0.000 1.051 264 V CA 1.710 64.146 62.300 0.227 0.000 1.036 264 V CB -0.496 31.555 31.823 0.379 0.000 0.654 264 V HN 0.418 nan 8.190 nan 0.000 0.451 265 I N -0.007 120.723 120.570 0.266 0.000 2.179 265 I HA -0.223 3.945 4.170 -0.005 0.000 0.242 265 I C 2.278 178.478 176.117 0.139 0.000 1.088 265 I CA 1.589 63.022 61.300 0.221 0.000 1.357 265 I CB -0.499 37.611 38.000 0.183 0.000 1.051 265 I HN 0.306 nan 8.210 nan 0.000 0.409 266 D N 0.927 121.405 120.400 0.129 0.000 2.149 266 D HA -0.143 4.495 4.640 -0.005 0.000 0.198 266 D C 2.226 178.562 176.300 0.060 0.000 0.990 266 D CA 1.351 55.410 54.000 0.097 0.000 0.839 266 D CB -0.134 40.742 40.800 0.126 0.000 0.948 266 D HN 0.348 nan 8.370 nan 0.000 0.460 267 I N 0.133 120.739 120.570 0.060 0.000 2.193 267 I HA -0.200 3.967 4.170 -0.005 0.000 0.240 267 I C 2.385 178.525 176.117 0.040 0.000 1.084 267 I CA 0.555 61.870 61.300 0.026 0.000 1.365 267 I CB -0.139 37.868 38.000 0.013 0.000 1.064 267 I HN -0.117 nan 8.210 nan 0.000 0.410 268 V N 1.164 121.121 119.914 0.072 0.000 2.343 268 V HA -0.258 3.859 4.120 -0.005 0.000 0.247 268 V C 2.376 178.528 176.094 0.096 0.000 1.051 268 V CA 1.576 63.935 62.300 0.098 0.000 1.036 268 V CB -0.511 31.379 31.823 0.112 0.000 0.654 268 V HN 0.376 nan 8.190 nan 0.000 0.451 269 L N 0.227 121.494 121.223 0.074 0.000 2.191 269 L HA -0.132 4.206 4.340 -0.005 0.000 0.212 269 L C 2.476 179.366 176.870 0.034 0.000 1.103 269 L CA 1.292 56.163 54.840 0.051 0.000 0.769 269 L CB -0.643 41.440 42.059 0.040 0.000 0.908 269 L HN 0.384 nan 8.230 nan 0.000 0.438 270 A N -0.390 122.441 122.820 0.018 0.000 2.206 270 A HA -0.091 4.227 4.320 -0.005 0.000 0.211 270 A C 2.173 179.728 177.584 -0.049 0.000 1.158 270 A CA 1.346 53.361 52.037 -0.035 0.000 0.761 270 A CB -0.635 18.333 19.000 -0.054 0.000 0.801 270 A HN 0.495 nan 8.150 nan 0.000 0.473 271 T N -2.692 111.895 114.554 0.055 0.000 3.100 271 T HA 0.021 4.368 4.350 -0.005 0.000 0.253 271 T C 0.489 175.293 174.700 0.173 0.000 1.118 271 T CA 0.282 62.474 62.100 0.153 0.000 1.058 271 T CB -0.314 68.697 68.868 0.238 0.000 0.953 271 T HN 0.302 nan 8.240 nan 0.000 0.515 272 D N 1.310 121.774 120.400 0.106 0.000 2.417 272 D HA 0.053 4.690 4.640 -0.005 0.000 0.250 272 D C 1.181 177.543 176.300 0.104 0.000 1.166 272 D CA -0.327 53.735 54.000 0.104 0.000 0.881 272 D CB 0.905 41.741 40.800 0.061 0.000 1.164 272 D HN -0.040 nan 8.370 nan 0.000 0.467 273 M N 2.600 122.287 119.600 0.146 0.000 2.358 273 M HA -0.153 4.324 4.480 -0.005 0.000 0.264 273 M C 2.022 178.408 176.300 0.145 0.000 1.064 273 M CA 0.750 56.155 55.300 0.175 0.000 1.093 273 M CB -1.213 31.485 32.600 0.164 0.000 1.401 273 M HN 0.507 nan 8.290 nan 0.000 0.440 274 S N -0.379 115.378 115.700 0.096 0.000 2.469 274 S HA -0.077 4.390 4.470 -0.005 0.000 0.238 274 S C 1.551 176.190 174.600 0.065 0.000 0.998 274 S CA 0.708 58.954 58.200 0.076 0.000 0.957 274 S CB -0.131 63.099 63.200 0.051 0.000 0.764 274 S HN 0.328 nan 8.310 nan 0.000 0.514 275 K N 0.366 120.794 120.400 0.047 0.000 2.367 275 K HA 0.178 4.495 4.320 -0.005 0.000 0.194 275 K C 1.450 178.034 176.600 -0.028 0.000 1.027 275 K CA 0.523 56.809 56.287 -0.002 0.000 1.075 275 K CB -0.554 31.922 32.500 -0.040 0.000 0.845 275 K HN 0.637 nan 8.250 nan 0.000 0.529 276 H N 2.000 121.037 119.070 -0.055 0.000 2.265 276 H HA -0.122 4.431 4.556 -0.005 0.000 0.293 276 H C 1.886 177.229 175.328 0.026 0.000 1.089 276 H CA 2.300 58.334 56.048 -0.024 0.000 1.244 276 H CB 0.143 29.988 29.762 0.139 0.000 1.355 276 H HN -0.101 nan 8.280 nan 0.000 0.485 277 M N 0.442 120.005 119.600 -0.061 0.000 2.065 277 M HA -0.194 4.284 4.480 -0.005 0.000 0.259 277 M C 2.002 178.235 176.300 -0.111 0.000 1.069 277 M CA 1.452 56.696 55.300 -0.093 0.000 1.110 277 M CB -1.070 31.564 32.600 0.056 0.000 1.328 277 M HN 0.437 nan 8.290 nan 0.000 0.405 278 N N 0.482 119.144 118.700 -0.064 0.000 2.244 278 N HA -0.114 4.624 4.740 -0.005 0.000 0.183 278 N C 1.772 177.234 175.510 -0.079 0.000 1.016 278 N CA 0.857 53.875 53.050 -0.052 0.000 0.866 278 N CB -0.393 38.077 38.487 -0.027 0.000 0.980 278 N HN 0.200 nan 8.380 nan 0.000 0.430 279 L N 0.895 122.044 121.223 -0.123 0.000 2.027 279 L HA -0.044 4.293 4.340 -0.005 0.000 0.206 279 L C 2.062 178.858 176.870 -0.123 0.000 1.074 279 L CA 1.126 55.887 54.840 -0.131 0.000 0.745 279 L CB -0.767 41.170 42.059 -0.203 0.000 0.898 279 L HN 0.070 nan 8.230 nan 0.000 0.433 280 L N -0.493 120.608 121.223 -0.203 0.000 2.093 280 L HA -0.034 4.303 4.340 -0.005 0.000 0.208 280 L C 2.471 179.295 176.870 -0.077 0.000 1.085 280 L CA 1.933 56.680 54.840 -0.155 0.000 0.755 280 L CB -1.074 40.826 42.059 -0.266 0.000 0.904 280 L HN 0.258 nan 8.230 nan 0.000 0.435 281 A N -0.619 122.157 122.820 -0.073 0.000 1.865 281 A HA -0.238 4.080 4.320 -0.005 0.000 0.217 281 A C 2.019 179.587 177.584 -0.027 0.000 1.191 281 A CA 2.002 54.018 52.037 -0.036 0.000 0.623 281 A CB -0.904 18.080 19.000 -0.027 0.000 0.826 281 A HN 0.524 nan 8.150 nan 0.000 0.444 282 D N -0.601 119.780 120.400 -0.032 0.000 2.178 282 D HA -0.114 4.524 4.640 -0.005 0.000 0.201 282 D C 1.809 178.098 176.300 -0.019 0.000 0.980 282 D CA 1.176 55.162 54.000 -0.023 0.000 0.842 282 D CB -0.312 40.474 40.800 -0.023 0.000 0.948 282 D HN 0.358 nan 8.370 nan 0.000 0.472 283 L N 1.228 122.441 121.223 -0.017 0.000 2.056 283 L HA -0.114 4.223 4.340 -0.005 0.000 0.207 283 L C 1.943 178.804 176.870 -0.015 0.000 1.078 283 L CA 1.703 56.541 54.840 -0.003 0.000 0.749 283 L CB -0.234 41.839 42.059 0.024 0.000 0.901 283 L HN -0.175 nan 8.230 nan 0.000 0.433 284 K N -1.236 119.156 120.400 -0.015 0.000 2.026 284 K HA -0.140 4.177 4.320 -0.005 0.000 0.208 284 K C 1.927 178.515 176.600 -0.020 0.000 1.048 284 K CA 1.914 58.193 56.287 -0.014 0.000 0.929 284 K CB -0.507 31.989 32.500 -0.006 0.000 0.713 284 K HN 0.349 nan 8.250 nan 0.000 0.439 285 T N 1.795 116.338 114.554 -0.018 0.000 2.699 285 T HA -0.211 4.136 4.350 -0.005 0.000 0.268 285 T C 1.728 176.413 174.700 -0.025 0.000 1.036 285 T CA 1.600 63.689 62.100 -0.019 0.000 1.147 285 T CB -0.141 68.718 68.868 -0.015 0.000 0.862 285 T HN 0.280 nan 8.240 nan 0.000 0.446 286 M N 0.794 120.376 119.600 -0.029 0.000 2.117 286 M HA -0.098 4.379 4.480 -0.005 0.000 0.262 286 M C 2.122 178.390 176.300 -0.053 0.000 1.065 286 M CA 1.498 56.775 55.300 -0.039 0.000 1.114 286 M CB -0.246 32.330 32.600 -0.040 0.000 1.361 286 M HN 0.080 nan 8.290 nan 0.000 0.408 287 V N 0.887 120.767 119.914 -0.057 0.000 2.490 287 V HA -0.257 3.861 4.120 -0.005 0.000 0.250 287 V C 1.975 178.036 176.094 -0.055 0.000 1.061 287 V CA 2.040 64.299 62.300 -0.068 0.000 1.064 287 V CB -0.893 30.891 31.823 -0.065 0.000 0.670 287 V HN 0.549 nan 8.190 nan 0.000 0.461 288 E N 0.487 120.663 120.200 -0.041 0.000 2.047 288 E HA -0.162 4.185 4.350 -0.005 0.000 0.191 288 E C 2.056 178.634 176.600 -0.037 0.000 0.987 288 E CA 1.788 58.167 56.400 -0.035 0.000 0.799 288 E CB -0.232 29.453 29.700 -0.025 0.000 0.752 288 E HN 0.754 nan 8.360 nan 0.000 0.449 289 T N -0.732 113.800 114.554 -0.037 0.000 3.188 289 T HA 0.109 4.456 4.350 -0.005 0.000 0.250 289 T C 0.498 175.172 174.700 -0.044 0.000 1.077 289 T CA -0.399 61.680 62.100 -0.036 0.000 0.967 289 T CB -0.050 68.801 68.868 -0.029 0.000 1.006 289 T HN -0.089 nan 8.240 nan 0.000 0.552 290 K N 2.053 122.421 120.400 -0.054 0.000 2.530 290 K HA -0.009 4.308 4.320 -0.005 0.000 0.280 290 K C -0.436 176.127 176.600 -0.062 0.000 1.004 290 K CA 0.586 56.833 56.287 -0.067 0.000 1.071 290 K CB 0.317 32.769 32.500 -0.080 0.000 0.876 290 K HN 0.358 nan 8.250 nan 0.000 0.487 291 K N 2.609 122.969 120.400 -0.065 0.000 2.328 291 K HA 0.480 4.797 4.320 -0.005 0.000 0.246 291 K C -0.859 175.700 176.600 -0.068 0.000 0.955 291 K CA -1.087 55.164 56.287 -0.060 0.000 0.817 291 K CB 2.182 34.650 32.500 -0.053 0.000 1.208 291 K HN 0.296 nan 8.250 nan 0.000 0.432 292 V N -0.322 119.555 119.914 -0.061 0.000 3.119 292 V HA 0.507 4.624 4.120 -0.005 0.000 0.309 292 V C -0.071 175.990 176.094 -0.055 0.000 1.304 292 V CA -0.736 61.526 62.300 -0.063 0.000 1.057 292 V CB 2.004 33.791 31.823 -0.059 0.000 1.150 292 V HN 1.086 nan 8.190 nan 0.000 0.474 293 T N -3.614 110.908 114.554 -0.052 0.000 2.626 293 T HA 0.300 4.647 4.350 -0.005 0.000 0.279 293 T C 1.017 175.694 174.700 -0.038 0.000 0.983 293 T CA 0.378 62.451 62.100 -0.044 0.000 1.059 293 T CB 1.105 69.944 68.868 -0.048 0.000 1.396 293 T HN 0.581 nan 8.240 nan 0.000 0.519 294 S N -0.253 115.427 115.700 -0.033 0.000 2.465 294 S HA 0.054 4.521 4.470 -0.005 0.000 0.241 294 S C 0.643 175.226 174.600 -0.028 0.000 1.000 294 S CA 0.687 58.870 58.200 -0.028 0.000 0.964 294 S CB -0.861 62.324 63.200 -0.025 0.000 0.763 294 S HN 0.668 nan 8.310 nan 0.000 0.512 295 S N -0.393 115.288 115.700 -0.033 0.000 2.578 295 S HA 0.564 5.031 4.470 -0.005 0.000 0.301 295 S C 0.917 175.494 174.600 -0.038 0.000 1.091 295 S CA -0.414 57.766 58.200 -0.033 0.000 1.032 295 S CB 1.600 64.779 63.200 -0.035 0.000 1.064 295 S HN 0.357 nan 8.310 nan 0.000 0.508 296 G N 0.942 109.721 108.800 -0.035 0.000 2.959 296 G HA2 0.113 4.071 3.960 -0.005 0.000 0.203 296 G HA3 0.113 4.071 3.960 -0.005 0.000 0.203 296 G C 0.239 175.107 174.900 -0.052 0.000 1.176 296 G CA 0.084 45.161 45.100 -0.038 0.000 0.860 296 G HN 0.481 nan 8.290 nan 0.000 0.507 297 V N 0.744 120.623 119.914 -0.058 0.000 2.649 297 V HA 0.247 4.365 4.120 -0.005 0.000 0.292 297 V C 0.596 176.634 176.094 -0.093 0.000 1.055 297 V CA -1.027 61.227 62.300 -0.076 0.000 1.023 297 V CB 1.609 33.387 31.823 -0.075 0.000 0.992 297 V HN 0.246 nan 8.190 nan 0.000 0.480 298 L N 4.669 125.822 121.223 -0.118 0.000 2.473 298 L HA 0.317 4.655 4.340 -0.005 0.000 0.268 298 L C -0.378 176.409 176.870 -0.138 0.000 1.215 298 L CA 0.310 55.071 54.840 -0.132 0.000 0.823 298 L CB 0.689 42.652 42.059 -0.159 0.000 1.099 298 L HN 0.617 nan 8.230 nan 0.000 0.483 299 L N 5.192 126.344 121.223 -0.119 0.000 2.319 299 L HA 0.506 4.844 4.340 -0.005 0.000 0.281 299 L C -1.388 175.418 176.870 -0.106 0.000 1.005 299 L CA -0.016 54.760 54.840 -0.108 0.000 0.828 299 L CB 0.838 42.850 42.059 -0.078 0.000 1.227 299 L HN 0.505 nan 8.230 nan 0.000 0.415 300 L N 5.450 126.599 121.223 -0.124 0.000 2.366 300 L HA 0.391 4.728 4.340 -0.005 0.000 0.266 300 L C 0.231 177.064 176.870 -0.061 0.000 1.010 300 L CA -0.627 54.155 54.840 -0.097 0.000 0.879 300 L CB 1.168 43.148 42.059 -0.133 0.000 1.228 300 L HN 0.541 nan 8.230 nan 0.000 0.439 301 D N 1.507 121.885 120.400 -0.036 0.000 2.084 301 D HA -0.108 4.529 4.640 -0.005 0.000 0.194 301 D C 0.635 176.942 176.300 0.012 0.000 0.990 301 D CA 1.617 55.608 54.000 -0.015 0.000 0.826 301 D CB 0.085 40.879 40.800 -0.011 0.000 0.971 301 D HN 0.660 nan 8.370 nan 0.000 0.453 302 N N -1.937 116.778 118.700 0.025 0.000 2.531 302 N HA 0.115 4.852 4.740 -0.005 0.000 0.290 302 N C 0.445 176.013 175.510 0.097 0.000 1.257 302 N CA -0.814 52.277 53.050 0.067 0.000 0.863 302 N CB 0.498 39.024 38.487 0.065 0.000 1.320 302 N HN -0.157 nan 8.380 nan 0.000 0.538 303 Y N 0.033 120.351 120.300 0.030 0.000 2.181 303 Y HA -0.168 4.380 4.550 -0.004 0.000 0.288 303 Y C 2.504 178.432 175.900 0.046 0.000 1.146 303 Y CA 2.007 60.133 58.100 0.043 0.000 1.164 303 Y CB -0.497 37.982 38.460 0.032 0.000 0.982 303 Y HN 0.672 nan 8.280 nan 0.000 0.515 304 S N -0.242 115.501 115.700 0.071 0.000 2.374 304 S HA -0.208 4.259 4.470 -0.005 0.000 0.227 304 S C 1.652 176.213 174.600 -0.065 0.000 1.037 304 S CA 1.960 60.159 58.200 -0.001 0.000 1.024 304 S CB -0.425 62.809 63.200 0.057 0.000 0.861 304 S HN 0.625 nan 8.310 nan 0.000 0.456 305 D N 0.185 120.564 120.400 -0.036 0.000 2.213 305 D HA 0.061 4.698 4.640 -0.005 0.000 0.205 305 D C 2.256 178.547 176.300 -0.016 0.000 0.961 305 D CA 0.535 54.520 54.000 -0.026 0.000 0.853 305 D CB -0.168 40.622 40.800 -0.016 0.000 0.967 305 D HN 0.421 nan 8.370 nan 0.000 0.496 306 R N 0.254 120.737 120.500 -0.029 0.000 2.062 306 R HA -0.024 4.313 4.340 -0.005 0.000 0.229 306 R C 2.213 178.515 176.300 0.003 0.000 1.128 306 R CA 0.546 56.693 56.100 0.079 0.000 0.960 306 R CB -0.241 30.116 30.300 0.095 0.000 0.855 306 R HN 0.073 nan 8.270 nan 0.000 0.432 307 I N 1.393 121.783 120.570 -0.299 0.000 2.394 307 I HA -0.221 3.946 4.170 -0.005 0.000 0.251 307 I C 2.369 178.393 176.117 -0.155 0.000 1.136 307 I CA 1.409 62.502 61.300 -0.345 0.000 1.425 307 I CB -0.242 37.328 38.000 -0.716 0.000 1.079 307 I HN 0.155 nan 8.210 nan 0.000 0.425 308 Q N -0.350 119.385 119.800 -0.108 0.000 2.050 308 Q HA -0.184 4.153 4.340 -0.005 0.000 0.202 308 Q C 2.217 178.232 176.000 0.024 0.000 0.980 308 Q CA 2.333 58.113 55.803 -0.039 0.000 0.840 308 Q CB -0.036 28.686 28.738 -0.025 0.000 0.898 308 Q HN 0.418 nan 8.270 nan 0.000 0.424 309 V N 0.845 120.807 119.914 0.080 0.000 2.407 309 V HA -0.265 3.853 4.120 -0.005 0.000 0.248 309 V C 2.235 178.424 176.094 0.158 0.000 1.055 309 V CA 1.435 63.855 62.300 0.199 0.000 1.049 309 V CB -0.436 31.570 31.823 0.305 0.000 0.662 309 V HN 0.394 nan 8.190 nan 0.000 0.455 310 L N -0.687 120.534 121.223 -0.003 0.000 2.056 310 L HA -0.209 4.129 4.340 -0.005 0.000 0.207 310 L C 2.680 179.492 176.870 -0.097 0.000 1.078 310 L CA 1.537 56.287 54.840 -0.150 0.000 0.749 310 L CB -0.568 41.341 42.059 -0.249 0.000 0.901 310 L HN 0.362 nan 8.230 nan 0.000 0.433 311 Q N -0.260 119.503 119.800 -0.062 0.000 2.050 311 Q HA -0.186 4.151 4.340 -0.005 0.000 0.202 311 Q C 2.036 178.014 176.000 -0.038 0.000 0.980 311 Q CA 1.412 57.185 55.803 -0.051 0.000 0.840 311 Q CB -0.176 28.532 28.738 -0.049 0.000 0.898 311 Q HN 0.473 nan 8.270 nan 0.000 0.424 312 N N 0.431 119.126 118.700 -0.008 0.000 2.223 312 N HA -0.137 4.600 4.740 -0.005 0.000 0.185 312 N C 1.692 177.066 175.510 -0.226 0.000 1.016 312 N CA 0.944 53.993 53.050 -0.001 0.000 0.863 312 N CB -0.118 38.438 38.487 0.115 0.000 0.983 312 N HN 0.288 nan 8.380 nan 0.000 0.429 313 M N 0.655 120.087 119.600 -0.279 0.000 2.067 313 M HA -0.138 4.340 4.480 -0.005 0.000 0.260 313 M C 1.812 177.856 176.300 -0.426 0.000 1.069 313 M CA 1.421 56.354 55.300 -0.611 0.000 1.117 313 M CB 0.004 32.430 32.600 -0.290 0.000 1.334 313 M HN -0.138 nan 8.290 nan 0.000 0.407 314 V N -0.186 119.587 119.914 -0.234 0.000 2.427 314 V HA -0.276 3.842 4.120 -0.005 0.000 0.248 314 V C 2.348 178.349 176.094 -0.155 0.000 1.051 314 V CA 2.254 64.440 62.300 -0.190 0.000 1.048 314 V CB -1.272 30.463 31.823 -0.146 0.000 0.666 314 V HN 0.609 nan 8.190 nan 0.000 0.456 315 H N -0.498 118.446 119.070 -0.209 0.000 2.353 315 H HA -0.176 4.377 4.556 -0.004 0.000 0.300 315 H C 2.244 177.465 175.328 -0.179 0.000 1.090 315 H CA 2.205 58.171 56.048 -0.137 0.000 1.327 315 H CB -0.583 29.128 29.762 -0.085 0.000 1.383 315 H HN 0.400 nan 8.280 nan 0.000 0.508 316 C N 0.317 119.357 119.300 -0.433 0.000 2.429 316 C HA 0.007 4.465 4.460 -0.005 0.000 0.277 316 C C 3.116 178.001 174.990 -0.175 0.000 1.262 316 C CA 1.020 59.634 59.018 -0.673 0.000 1.733 316 C CB -1.343 25.538 27.740 -1.432 0.000 2.010 316 C HN 0.789 nan 8.230 nan 0.000 0.483 317 A N 0.241 122.962 122.820 -0.164 0.000 1.902 317 A HA -0.245 4.072 4.320 -0.005 0.000 0.217 317 A C 1.847 179.381 177.584 -0.084 0.000 1.181 317 A CA 2.353 54.373 52.037 -0.028 0.000 0.623 317 A CB -0.698 18.231 19.000 -0.118 0.000 0.818 317 A HN 0.580 nan 8.150 nan 0.000 0.443 318 D N -0.522 119.804 120.400 -0.123 0.000 2.178 318 D HA -0.040 4.598 4.640 -0.005 0.000 0.202 318 D C 0.945 177.292 176.300 0.079 0.000 0.974 318 D CA 0.784 54.767 54.000 -0.028 0.000 0.841 318 D CB -0.091 40.712 40.800 0.006 0.000 0.953 318 D HN 0.387 nan 8.370 nan 0.000 0.478 319 L N 0.488 121.724 121.223 0.021 0.000 3.108 319 L HA 0.250 4.587 4.340 -0.005 0.000 0.251 319 L C 1.041 178.034 176.870 0.206 0.000 1.315 319 L CA -0.105 54.791 54.840 0.093 0.000 1.048 319 L CB 0.401 42.429 42.059 -0.051 0.000 1.432 319 L HN 0.002 nan 8.230 nan 0.000 0.543 320 S N -3.411 112.371 115.700 0.136 0.000 2.524 320 S HA 0.022 4.489 4.470 -0.005 0.000 0.215 320 S C 1.165 175.675 174.600 -0.150 0.000 0.986 320 S CA -0.267 57.995 58.200 0.103 0.000 0.911 320 S CB -0.149 63.150 63.200 0.164 0.000 0.805 320 S HN 0.500 nan 8.310 nan 0.000 0.501 321 N N 3.106 121.712 118.700 -0.158 0.000 2.060 321 N HA -0.086 4.651 4.740 -0.005 0.000 0.195 321 N C -1.337 173.976 175.510 -0.327 0.000 1.028 321 N CA 1.678 54.642 53.050 -0.142 0.000 0.861 321 N CB -0.945 37.564 38.487 0.037 0.000 1.029 321 N HN 0.418 nan 8.380 nan 0.000 0.428 322 P HA -0.067 nan 4.420 nan 0.000 0.230 322 P C 0.939 177.845 177.300 -0.658 0.000 1.158 322 P CA 1.169 63.508 63.100 -1.268 0.000 0.769 322 P CB -0.033 31.229 31.700 -0.731 0.000 0.807 323 T N -5.296 109.003 114.554 -0.426 0.000 3.086 323 T HA 0.155 4.502 4.350 -0.005 0.000 0.250 323 T C 0.833 175.530 174.700 -0.004 0.000 1.074 323 T CA -0.101 61.828 62.100 -0.285 0.000 0.988 323 T CB -0.223 68.317 68.868 -0.547 0.000 0.988 323 T HN -0.165 nan 8.240 nan 0.000 0.530 324 K N 2.152 122.518 120.400 -0.058 0.000 2.090 324 K HA 0.463 4.780 4.320 -0.005 0.000 0.250 324 K C -2.798 173.856 176.600 0.091 0.000 1.004 324 K CA -2.789 53.502 56.287 0.008 0.000 0.919 324 K CB 0.322 32.815 32.500 -0.012 0.000 1.045 324 K HN 0.040 nan 8.250 nan 0.000 0.471 325 P HA -0.072 nan 4.420 nan 0.000 0.265 325 P C 0.964 178.320 177.300 0.093 0.000 1.187 325 P CA -0.066 63.083 63.100 0.081 0.000 0.766 325 P CB 0.394 32.136 31.700 0.070 0.000 0.820 326 L N 3.546 124.788 121.223 0.031 0.000 2.064 326 L HA -0.281 4.056 4.340 -0.005 0.000 0.216 326 L C 2.270 179.077 176.870 -0.106 0.000 1.077 326 L CA 1.974 56.780 54.840 -0.057 0.000 0.766 326 L CB -1.100 40.754 42.059 -0.341 0.000 0.890 326 L HN 0.477 nan 8.230 nan 0.000 0.435 327 Q N -0.831 118.904 119.800 -0.109 0.000 2.096 327 Q HA -0.236 4.101 4.340 -0.005 0.000 0.204 327 Q C 2.253 178.209 176.000 -0.073 0.000 0.982 327 Q CA 2.323 58.052 55.803 -0.124 0.000 0.850 327 Q CB -0.164 28.512 28.738 -0.102 0.000 0.901 327 Q HN 0.649 nan 8.270 nan 0.000 0.422 328 L N -0.522 120.728 121.223 0.045 0.000 2.068 328 L HA -0.154 4.184 4.340 -0.005 0.000 0.204 328 L C 2.551 179.567 176.870 0.244 0.000 1.076 328 L CA 0.947 55.862 54.840 0.125 0.000 0.753 328 L CB -0.754 41.444 42.059 0.232 0.000 0.910 328 L HN 0.289 nan 8.230 nan 0.000 0.439 329 Y N 1.535 121.950 120.300 0.192 0.000 2.114 329 Y HA -0.285 4.262 4.550 -0.005 0.000 0.282 329 Y C 2.737 178.779 175.900 0.237 0.000 1.165 329 Y CA 1.514 59.794 58.100 0.300 0.000 1.148 329 Y CB -0.454 38.134 38.460 0.213 0.000 0.972 329 Y HN 0.049 nan 8.280 nan 0.000 0.504 330 R N 0.076 120.586 120.500 0.017 0.000 2.096 330 R HA -0.185 4.152 4.340 -0.005 0.000 0.235 330 R C 2.210 178.454 176.300 -0.094 0.000 1.127 330 R CA 1.686 57.719 56.100 -0.111 0.000 0.968 330 R CB -0.402 29.764 30.300 -0.224 0.000 0.861 330 R HN 0.598 nan 8.270 nan 0.000 0.440 331 Q N -1.008 118.668 119.800 -0.207 0.000 2.119 331 Q HA -0.174 4.164 4.340 -0.005 0.000 0.201 331 Q C 1.895 177.740 176.000 -0.258 0.000 0.972 331 Q CA 1.421 56.959 55.803 -0.442 0.000 0.847 331 Q CB -0.107 28.036 28.738 -0.993 0.000 0.903 331 Q HN 0.469 nan 8.270 nan 0.000 0.433 332 W N 0.349 121.732 121.300 0.139 0.000 2.381 332 W HA -0.128 4.529 4.660 -0.004 0.000 0.301 332 W C 2.426 179.032 176.519 0.145 0.000 1.205 332 W CA 0.968 58.470 57.345 0.262 0.000 1.285 332 W CB -0.207 29.481 29.460 0.380 0.000 1.133 332 W HN 0.055 nan 8.180 nan 0.000 0.521 333 T N 0.119 114.842 114.554 0.282 0.000 2.746 333 T HA -0.202 4.145 4.350 -0.005 0.000 0.267 333 T C 1.063 175.737 174.700 -0.043 0.000 1.039 333 T CA 1.776 63.908 62.100 0.053 0.000 1.142 333 T CB -0.526 68.342 68.868 0.000 0.000 0.866 333 T HN 0.044 nan 8.240 nan 0.000 0.444 334 D N 0.919 121.305 120.400 -0.025 0.000 2.123 334 D HA -0.050 4.587 4.640 -0.005 0.000 0.196 334 D C 2.386 178.647 176.300 -0.067 0.000 0.992 334 D CA 1.006 54.971 54.000 -0.058 0.000 0.833 334 D CB -0.217 40.534 40.800 -0.082 0.000 0.954 334 D HN 0.333 nan 8.370 nan 0.000 0.455 335 R N -0.136 120.362 120.500 -0.004 0.000 2.066 335 R HA -0.054 4.283 4.340 -0.005 0.000 0.232 335 R C 2.319 178.611 176.300 -0.014 0.000 1.131 335 R CA 0.518 56.652 56.100 0.056 0.000 0.955 335 R CB -0.348 30.076 30.300 0.206 0.000 0.851 335 R HN 0.110 nan 8.270 nan 0.000 0.432 336 I N 0.600 121.096 120.570 -0.123 0.000 2.286 336 I HA -0.237 3.931 4.170 -0.005 0.000 0.248 336 I C 1.813 177.472 176.117 -0.764 0.000 1.115 336 I CA 1.525 62.453 61.300 -0.619 0.000 1.392 336 I CB -0.020 37.354 38.000 -1.044 0.000 1.065 336 I HN 0.140 nan 8.210 nan 0.000 0.418 337 M N -0.334 118.908 119.600 -0.597 0.000 2.132 337 M HA -0.192 4.285 4.480 -0.005 0.000 0.263 337 M C 2.241 178.172 176.300 -0.616 0.000 1.065 337 M CA 1.527 56.383 55.300 -0.740 0.000 1.122 337 M CB -1.444 30.818 32.600 -0.562 0.000 1.365 337 M HN 0.373 nan 8.290 nan 0.000 0.411 338 E N 0.394 120.445 120.200 -0.247 0.000 2.058 338 E HA -0.252 4.095 4.350 -0.005 0.000 0.194 338 E C 1.960 178.561 176.600 0.000 0.000 0.997 338 E CA 1.596 57.977 56.400 -0.033 0.000 0.801 338 E CB 0.002 29.708 29.700 0.010 0.000 0.746 338 E HN 0.560 nan 8.360 nan 0.000 0.450 339 E N -0.748 119.434 120.200 -0.031 0.000 2.077 339 E HA -0.192 4.156 4.350 -0.005 0.000 0.193 339 E C 1.869 178.565 176.600 0.161 0.000 0.989 339 E CA 1.094 57.534 56.400 0.066 0.000 0.800 339 E CB -0.103 29.643 29.700 0.076 0.000 0.746 339 E HN 0.236 nan 8.360 nan 0.000 0.452 340 F N 0.154 119.986 119.950 -0.197 0.000 2.069 340 F HA -0.174 4.350 4.527 -0.005 0.000 0.298 340 F C 2.116 177.885 175.800 -0.052 0.000 1.113 340 F CA 0.926 58.809 58.000 -0.195 0.000 1.214 340 F CB -1.002 37.784 39.000 -0.358 0.000 0.978 340 F HN 0.114 nan 8.300 nan 0.000 0.474 341 F N 0.299 120.339 119.950 0.149 0.000 2.216 341 F HA -0.144 4.380 4.527 -0.005 0.000 0.300 341 F C 2.418 178.224 175.800 0.009 0.000 1.085 341 F CA 0.848 58.872 58.000 0.040 0.000 1.326 341 F CB -1.290 37.711 39.000 0.002 0.000 1.027 341 F HN -0.048 nan 8.300 nan 0.000 0.497 342 R N -0.189 120.428 120.500 0.195 0.000 2.075 342 R HA -0.179 4.158 4.340 -0.005 0.000 0.232 342 R C 2.208 178.524 176.300 0.027 0.000 1.126 342 R CA 1.354 57.510 56.100 0.095 0.000 0.963 342 R CB -0.510 29.831 30.300 0.069 0.000 0.858 342 R HN 0.359 nan 8.270 nan 0.000 0.435 343 Q N -0.025 119.770 119.800 -0.008 0.000 2.079 343 Q HA -0.113 4.224 4.340 -0.005 0.000 0.200 343 Q C 2.001 177.983 176.000 -0.031 0.000 0.974 343 Q CA 1.698 57.417 55.803 -0.140 0.000 0.840 343 Q CB -0.165 28.457 28.738 -0.193 0.000 0.898 343 Q HN 0.412 nan 8.270 nan 0.000 0.430 344 G N 0.643 109.472 108.800 0.049 0.000 2.440 344 G HA2 -0.272 3.685 3.960 -0.005 0.000 0.218 344 G HA3 -0.272 3.685 3.960 -0.005 0.000 0.218 344 G C 0.926 175.873 174.900 0.079 0.000 1.154 344 G CA 1.072 46.221 45.100 0.082 0.000 0.767 344 G HN 0.385 nan 8.290 nan 0.000 0.552 345 D N 0.413 120.854 120.400 0.069 0.000 2.144 345 D HA -0.041 4.596 4.640 -0.005 0.000 0.199 345 D C 2.696 179.042 176.300 0.077 0.000 0.984 345 D CA 0.591 54.627 54.000 0.060 0.000 0.834 345 D CB -0.191 40.637 40.800 0.047 0.000 0.955 345 D HN 0.295 nan 8.370 nan 0.000 0.465 346 R N 0.538 121.085 120.500 0.078 0.000 2.090 346 R HA -0.018 4.319 4.340 -0.005 0.000 0.228 346 R C 2.152 178.582 176.300 0.216 0.000 1.110 346 R CA 0.803 56.980 56.100 0.128 0.000 0.973 346 R CB -0.075 30.273 30.300 0.079 0.000 0.869 346 R HN 0.305 nan 8.270 nan 0.000 0.440 347 E N 0.277 120.618 120.200 0.235 0.000 2.106 347 E HA -0.173 4.175 4.350 -0.005 0.000 0.192 347 E C 2.059 178.735 176.600 0.126 0.000 0.984 347 E CA 0.791 57.331 56.400 0.233 0.000 0.806 347 E CB -0.010 29.818 29.700 0.212 0.000 0.750 347 E HN 0.195 nan 8.360 nan 0.000 0.458 348 R N 1.183 121.746 120.500 0.104 0.000 2.075 348 R HA -0.127 4.210 4.340 -0.005 0.000 0.232 348 R C 1.996 178.337 176.300 0.069 0.000 1.126 348 R CA 1.272 57.419 56.100 0.079 0.000 0.963 348 R CB 0.107 30.456 30.300 0.081 0.000 0.858 348 R HN 0.136 nan 8.270 nan 0.000 0.435 349 E N -0.021 120.225 120.200 0.077 0.000 2.097 349 E HA -0.230 4.117 4.350 -0.005 0.000 0.196 349 E C 1.829 178.463 176.600 0.056 0.000 1.000 349 E CA 1.386 57.825 56.400 0.065 0.000 0.804 349 E CB -0.008 29.735 29.700 0.073 0.000 0.740 349 E HN 0.317 nan 8.360 nan 0.000 0.454 350 R N -0.579 119.961 120.500 0.067 0.000 2.313 350 R HA 0.074 4.411 4.340 -0.005 0.000 0.199 350 R C 1.076 177.390 176.300 0.023 0.000 0.958 350 R CA 0.463 56.589 56.100 0.043 0.000 1.047 350 R CB 0.372 30.699 30.300 0.044 0.000 0.955 350 R HN 0.239 nan 8.270 nan 0.000 0.481 351 G N 1.232 110.051 108.800 0.031 0.000 2.160 351 G HA2 -0.316 3.642 3.960 -0.005 0.000 0.251 351 G HA3 -0.316 3.642 3.960 -0.005 0.000 0.251 351 G C 0.094 175.002 174.900 0.014 0.000 1.008 351 G CA 0.230 45.342 45.100 0.020 0.000 0.724 351 G HN 0.193 nan 8.290 nan 0.000 0.514 352 M N -0.150 119.464 119.600 0.023 0.000 2.359 352 M HA 0.398 4.875 4.480 -0.005 0.000 0.322 352 M C 0.680 176.998 176.300 0.029 0.000 1.166 352 M CA -0.568 54.740 55.300 0.013 0.000 1.067 352 M CB 1.009 33.613 32.600 0.007 0.000 1.523 352 M HN 0.248 nan 8.290 nan 0.000 0.467 353 E N 1.882 122.093 120.200 0.018 0.000 2.344 353 E HA 0.159 4.506 4.350 -0.005 0.000 0.270 353 E C -1.107 175.516 176.600 0.038 0.000 1.021 353 E CA -0.244 56.170 56.400 0.023 0.000 0.887 353 E CB 0.566 30.272 29.700 0.011 0.000 0.997 353 E HN 0.469 nan 8.360 nan 0.000 0.429 354 I N 3.795 124.390 120.570 0.042 0.000 2.533 354 I HA -0.023 4.144 4.170 -0.005 0.000 0.284 354 I C 0.693 176.823 176.117 0.023 0.000 1.109 354 I CA -0.102 61.227 61.300 0.048 0.000 1.412 354 I CB 1.013 39.046 38.000 0.056 0.000 1.396 354 I HN 0.461 nan 8.210 nan 0.000 0.543 355 S N 7.311 123.013 115.700 0.004 0.000 2.576 355 S HA 0.129 4.596 4.470 -0.005 0.000 0.272 355 S C -2.130 172.428 174.600 -0.070 0.000 1.352 355 S CA -0.780 57.391 58.200 -0.048 0.000 1.021 355 S CB 0.140 63.279 63.200 -0.102 0.000 0.887 355 S HN 0.428 nan 8.310 nan 0.000 0.542 356 P HA 0.070 nan 4.420 nan 0.000 0.262 356 P C 0.288 177.539 177.300 -0.081 0.000 1.182 356 P CA 0.656 63.721 63.100 -0.059 0.000 0.761 356 P CB 0.019 31.684 31.700 -0.058 0.000 0.795 357 M N -0.118 119.496 119.600 0.024 0.000 2.907 357 M HA -0.253 4.224 4.480 -0.005 0.000 0.186 357 M C 0.164 176.572 176.300 0.179 0.000 0.631 357 M CA 0.699 56.069 55.300 0.117 0.000 0.700 357 M CB -2.640 30.059 32.600 0.164 0.000 2.523 357 M HN 0.339 nan 8.290 nan 0.000 0.323 358 C N 0.458 119.814 119.300 0.094 0.000 2.855 358 C HA 0.200 4.658 4.460 -0.005 0.000 0.279 358 C C 0.895 176.059 174.990 0.290 0.000 1.270 358 C CA -0.269 58.855 59.018 0.176 0.000 1.702 358 C CB -0.662 27.065 27.740 -0.021 0.000 1.949 358 C HN 0.410 nan 8.230 nan 0.000 0.618 359 D N 1.562 122.101 120.400 0.231 0.000 2.443 359 D HA 0.095 4.733 4.640 -0.005 0.000 0.221 359 D C 1.224 177.475 176.300 -0.082 0.000 1.097 359 D CA -0.094 53.956 54.000 0.083 0.000 0.865 359 D CB 0.740 41.585 40.800 0.074 0.000 1.034 359 D HN 0.480 nan 8.370 nan 0.000 0.511 360 K N 2.968 123.048 120.400 -0.533 0.000 2.442 360 K HA -0.128 4.190 4.320 -0.005 0.000 0.198 360 K C 0.570 176.756 176.600 -0.691 0.000 1.044 360 K CA 0.941 56.487 56.287 -1.234 0.000 0.948 360 K CB 0.034 31.663 32.500 -1.451 0.000 0.762 360 K HN 0.405 nan 8.250 nan 0.000 0.472 361 H N 0.592 119.536 119.070 -0.210 0.000 2.562 361 H HA 0.182 4.735 4.556 -0.005 0.000 0.267 361 H C 0.108 175.399 175.328 -0.061 0.000 0.959 361 H CA 0.264 56.241 56.048 -0.118 0.000 1.204 361 H CB 0.460 30.176 29.762 -0.077 0.000 1.430 361 H HN 0.257 nan 8.280 nan 0.000 0.545 362 N N 0.853 119.585 118.700 0.054 0.000 2.703 362 N HA 0.365 5.102 4.740 -0.005 0.000 0.283 362 N C -0.834 174.723 175.510 0.078 0.000 1.851 362 N CA 0.024 53.112 53.050 0.063 0.000 0.826 362 N CB 1.702 40.230 38.487 0.068 0.000 1.239 362 N HN 0.087 nan 8.380 nan 0.000 0.495 363 A N 0.036 122.905 122.820 0.082 0.000 2.356 363 A HA 0.768 5.086 4.320 -0.005 0.000 0.323 363 A C -0.042 177.621 177.584 0.133 0.000 1.119 363 A CA -0.507 51.628 52.037 0.164 0.000 0.790 363 A CB 1.066 20.261 19.000 0.325 0.000 1.273 363 A HN 0.106 nan 8.150 nan 0.000 0.452 364 S N 1.305 117.086 115.700 0.135 0.000 2.112 364 S HA 0.224 4.691 4.470 -0.005 0.000 0.151 364 S C 1.001 175.662 174.600 0.102 0.000 1.723 364 S CA -0.459 57.803 58.200 0.103 0.000 1.263 364 S CB 0.622 63.871 63.200 0.081 0.000 1.194 364 S HN 0.530 nan 8.310 nan 0.000 0.419 365 V N 1.860 121.847 119.914 0.121 0.000 2.250 365 V HA -0.282 3.836 4.120 -0.005 0.000 0.250 365 V C 2.284 178.415 176.094 0.061 0.000 1.060 365 V CA 2.143 64.494 62.300 0.085 0.000 1.030 365 V CB -0.532 31.364 31.823 0.121 0.000 0.643 365 V HN 0.542 nan 8.190 nan 0.000 0.445 366 E N 0.018 120.294 120.200 0.127 0.000 2.051 366 E HA -0.181 4.167 4.350 -0.005 0.000 0.192 366 E C 2.232 178.891 176.600 0.099 0.000 0.991 366 E CA 1.185 57.694 56.400 0.183 0.000 0.799 366 E CB -0.317 29.493 29.700 0.184 0.000 0.748 366 E HN 0.550 nan 8.360 nan 0.000 0.449 367 K N 0.249 120.700 120.400 0.086 0.000 2.097 367 K HA -0.047 4.270 4.320 -0.005 0.000 0.206 367 K C 2.298 178.951 176.600 0.088 0.000 1.049 367 K CA 1.339 57.677 56.287 0.086 0.000 0.933 367 K CB -0.103 32.444 32.500 0.079 0.000 0.717 367 K HN -0.018 nan 8.250 nan 0.000 0.442 368 S N 0.986 116.725 115.700 0.064 0.000 2.383 368 S HA -0.108 4.359 4.470 -0.005 0.000 0.227 368 S C 1.859 176.503 174.600 0.073 0.000 1.026 368 S CA 0.935 59.173 58.200 0.064 0.000 0.981 368 S CB -0.067 63.151 63.200 0.030 0.000 0.818 368 S HN 0.251 nan 8.310 nan 0.000 0.472 369 Q N 0.800 120.583 119.800 -0.028 0.000 2.119 369 Q HA 0.008 4.345 4.340 -0.005 0.000 0.201 369 Q C 2.414 178.479 176.000 0.108 0.000 0.972 369 Q CA 0.883 56.660 55.803 -0.044 0.000 0.847 369 Q CB -0.766 27.593 28.738 -0.631 0.000 0.903 369 Q HN 0.427 nan 8.270 nan 0.000 0.433 370 V N 0.219 120.192 119.914 0.097 0.000 2.295 370 V HA -0.183 3.934 4.120 -0.005 0.000 0.246 370 V C 2.301 178.502 176.094 0.180 0.000 1.049 370 V CA 1.980 64.368 62.300 0.147 0.000 1.024 370 V CB -1.176 30.728 31.823 0.135 0.000 0.648 370 V HN 0.424 nan 8.190 nan 0.000 0.447 371 G N -0.865 108.072 108.800 0.229 0.000 2.408 371 G HA2 -0.292 3.665 3.960 -0.005 0.000 0.217 371 G HA3 -0.292 3.665 3.960 -0.005 0.000 0.217 371 G C 1.533 176.682 174.900 0.415 0.000 1.150 371 G CA 0.863 46.180 45.100 0.362 0.000 0.776 371 G HN 0.445 nan 8.290 nan 0.000 0.542 372 F N 1.718 121.756 119.950 0.147 0.000 2.095 372 F HA -0.044 4.480 4.527 -0.005 0.000 0.298 372 F C 2.405 178.282 175.800 0.127 0.000 1.104 372 F CA 0.974 59.042 58.000 0.113 0.000 1.232 372 F CB -0.391 38.638 39.000 0.049 0.000 0.987 372 F HN 0.130 nan 8.300 nan 0.000 0.475 373 I N -0.021 120.574 120.570 0.041 0.000 2.202 373 I HA -0.269 3.899 4.170 -0.005 0.000 0.242 373 I C 2.098 178.221 176.117 0.010 0.000 1.091 373 I CA 1.472 62.730 61.300 -0.069 0.000 1.368 373 I CB -0.623 37.400 38.000 0.038 0.000 1.058 373 I HN 0.045 nan 8.210 nan 0.000 0.410 374 D N 0.312 120.719 120.400 0.011 0.000 2.117 374 D HA -0.186 4.452 4.640 -0.005 0.000 0.197 374 D C 1.969 178.149 176.300 -0.201 0.000 0.987 374 D CA 1.779 55.691 54.000 -0.148 0.000 0.829 374 D CB -0.235 40.383 40.800 -0.304 0.000 0.961 374 D HN 0.412 nan 8.370 nan 0.000 0.460 375 Y N -0.466 119.883 120.300 0.081 0.000 2.510 375 Y HA 0.236 4.783 4.550 -0.005 0.000 0.273 375 Y C 2.072 178.030 175.900 0.097 0.000 1.119 375 Y CA 0.169 58.327 58.100 0.097 0.000 1.286 375 Y CB 0.518 39.040 38.460 0.102 0.000 1.061 375 Y HN -0.076 nan 8.280 nan 0.000 0.542 376 I N -2.773 117.888 120.570 0.150 0.000 3.664 376 I HA -0.061 4.106 4.170 -0.005 0.000 0.251 376 I C 1.745 177.838 176.117 -0.041 0.000 1.134 376 I CA 0.205 61.517 61.300 0.020 0.000 1.520 376 I CB -0.317 37.637 38.000 -0.078 0.000 1.638 376 I HN -0.271 nan 8.210 nan 0.000 0.431 377 V N 1.517 121.275 119.914 -0.261 0.000 2.255 377 V HA -0.319 3.799 4.120 -0.005 0.000 0.247 377 V C 2.492 178.641 176.094 0.090 0.000 1.051 377 V CA 2.359 64.557 62.300 -0.171 0.000 1.018 377 V CB -1.067 30.471 31.823 -0.476 0.000 0.641 377 V HN 0.493 nan 8.190 nan 0.000 0.445 378 H N 0.951 120.021 119.070 -0.000 0.000 2.353 378 H HA -0.090 4.463 4.556 -0.005 0.000 0.300 378 H C 0.030 175.423 175.328 0.109 0.000 1.090 378 H CA 2.168 58.256 56.048 0.066 0.000 1.327 378 H CB -0.961 28.809 29.762 0.013 0.000 1.383 378 H HN 0.327 nan 8.280 nan 0.000 0.508 379 P HA -0.143 nan 4.420 nan 0.000 0.216 379 P C 1.900 179.260 177.300 0.100 0.000 1.150 379 P CA 0.857 64.051 63.100 0.155 0.000 0.837 379 P CB -0.119 31.689 31.700 0.181 0.000 0.786 380 L N -1.731 119.562 121.223 0.115 0.000 2.005 380 L HA -0.024 4.314 4.340 -0.005 0.000 0.207 380 L C 1.998 178.846 176.870 -0.037 0.000 1.072 380 L CA 1.770 56.638 54.840 0.046 0.000 0.744 380 L CB -1.479 40.601 42.059 0.036 0.000 0.895 380 L HN -0.060 nan 8.230 nan 0.000 0.433 381 W N 0.393 121.664 121.300 -0.048 0.000 2.425 381 W HA -0.098 4.560 4.660 -0.004 0.000 0.277 381 W C 2.632 179.116 176.519 -0.058 0.000 1.231 381 W CA 1.380 58.700 57.345 -0.042 0.000 1.248 381 W CB -0.094 29.291 29.460 -0.124 0.000 1.117 381 W HN 0.334 nan 8.180 nan 0.000 0.568 382 E N -0.333 119.870 120.200 0.005 0.000 2.072 382 E HA -0.186 4.161 4.350 -0.005 0.000 0.191 382 E C 1.849 178.472 176.600 0.039 0.000 0.985 382 E CA 1.996 58.361 56.400 -0.057 0.000 0.801 382 E CB -0.146 29.471 29.700 -0.138 0.000 0.750 382 E HN 0.068 nan 8.360 nan 0.000 0.452 383 T N 0.676 115.258 114.554 0.047 0.000 2.821 383 T HA -0.162 4.185 4.350 -0.005 0.000 0.267 383 T C 1.230 175.954 174.700 0.040 0.000 1.046 383 T CA 1.050 63.173 62.100 0.038 0.000 1.139 383 T CB -0.396 68.493 68.868 0.035 0.000 0.871 383 T HN 0.435 nan 8.240 nan 0.000 0.454 384 W N 2.114 123.346 121.300 -0.113 0.000 2.381 384 W HA -0.034 4.623 4.660 -0.005 0.000 0.301 384 W C 2.440 178.924 176.519 -0.058 0.000 1.205 384 W CA 1.038 58.295 57.345 -0.146 0.000 1.285 384 W CB -0.487 28.763 29.460 -0.349 0.000 1.133 384 W HN 0.299 nan 8.180 nan 0.000 0.521 385 A N 0.776 123.673 122.820 0.128 0.000 1.940 385 A HA -0.273 4.044 4.320 -0.005 0.000 0.219 385 A C 1.611 179.179 177.584 -0.028 0.000 1.176 385 A CA 2.367 54.440 52.037 0.061 0.000 0.631 385 A CB -1.126 17.937 19.000 0.106 0.000 0.814 385 A HN 0.283 nan 8.150 nan 0.000 0.446 386 D N -0.798 119.593 120.400 -0.015 0.000 2.097 386 D HA -0.118 4.519 4.640 -0.005 0.000 0.195 386 D C 1.805 178.045 176.300 -0.100 0.000 0.989 386 D CA 1.147 55.140 54.000 -0.011 0.000 0.827 386 D CB -0.248 40.538 40.800 -0.023 0.000 0.966 386 D HN 0.296 nan 8.370 nan 0.000 0.456 387 L N 0.298 121.383 121.223 -0.231 0.000 2.043 387 L HA -0.120 4.217 4.340 -0.005 0.000 0.212 387 L C 1.687 178.340 176.870 -0.361 0.000 1.075 387 L CA 1.420 56.054 54.840 -0.343 0.000 0.752 387 L CB -0.197 41.526 42.059 -0.561 0.000 0.891 387 L HN 0.146 nan 8.230 nan 0.000 0.432 388 V N -3.363 116.297 119.914 -0.424 0.000 3.121 388 V HA 0.218 4.336 4.120 -0.005 0.000 0.344 388 V C 0.870 176.884 176.094 -0.133 0.000 1.390 388 V CA -0.744 61.377 62.300 -0.299 0.000 1.177 388 V CB -1.290 30.308 31.823 -0.375 0.000 1.163 388 V HN 0.366 nan 8.190 nan 0.000 0.484 389 H N 4.205 123.179 119.070 -0.160 0.000 3.140 389 H HA 0.120 4.673 4.556 -0.005 0.000 0.316 389 H C -1.721 173.560 175.328 -0.079 0.000 0.986 389 H CA 0.136 56.127 56.048 -0.097 0.000 1.397 389 H CB 1.853 31.567 29.762 -0.080 0.000 1.377 389 H HN 0.366 nan 8.280 nan 0.000 0.585 390 P HA 0.078 nan 4.420 nan 0.000 0.269 390 P C 0.353 177.460 177.300 -0.322 0.000 1.478 390 P CA -0.208 62.450 63.100 -0.738 0.000 1.045 390 P CB 0.526 31.812 31.700 -0.689 0.000 1.512 391 D N 2.071 122.362 120.400 -0.182 0.000 2.170 391 D HA -0.184 4.454 4.640 -0.005 0.000 0.193 391 D C 1.517 177.752 176.300 -0.108 0.000 1.004 391 D CA 1.802 55.734 54.000 -0.114 0.000 0.860 391 D CB -0.458 40.302 40.800 -0.068 0.000 0.931 391 D HN 0.257 nan 8.370 nan 0.000 0.448 392 A N 0.266 123.036 122.820 -0.084 0.000 2.411 392 A HA 0.060 4.377 4.320 -0.005 0.000 0.251 392 A C 1.779 179.310 177.584 -0.089 0.000 1.317 392 A CA -0.027 51.984 52.037 -0.043 0.000 0.904 392 A CB 0.120 19.229 19.000 0.181 0.000 0.993 392 A HN -0.039 nan 8.150 nan 0.000 0.504 393 Q N 0.936 120.655 119.800 -0.136 0.000 2.050 393 Q HA -0.175 4.163 4.340 -0.005 0.000 0.202 393 Q C 1.117 177.058 176.000 -0.098 0.000 0.980 393 Q CA 2.331 58.063 55.803 -0.119 0.000 0.840 393 Q CB -0.139 28.512 28.738 -0.146 0.000 0.898 393 Q HN 0.627 nan 8.270 nan 0.000 0.424 394 D N -0.417 119.914 120.400 -0.116 0.000 2.144 394 D HA -0.124 4.514 4.640 -0.005 0.000 0.199 394 D C 1.899 178.114 176.300 -0.142 0.000 0.984 394 D CA 1.040 54.978 54.000 -0.103 0.000 0.834 394 D CB -0.078 40.666 40.800 -0.093 0.000 0.955 394 D HN 0.367 nan 8.370 nan 0.000 0.465 395 I N 0.425 120.845 120.570 -0.250 0.000 2.202 395 I HA -0.236 3.931 4.170 -0.005 0.000 0.242 395 I C 2.362 178.319 176.117 -0.266 0.000 1.091 395 I CA 0.460 61.533 61.300 -0.380 0.000 1.368 395 I CB -0.085 37.504 38.000 -0.686 0.000 1.058 395 I HN -0.008 nan 8.210 nan 0.000 0.410 396 L N 0.854 121.978 121.223 -0.164 0.000 2.046 396 L HA -0.236 4.101 4.340 -0.005 0.000 0.208 396 L C 1.967 178.819 176.870 -0.029 0.000 1.077 396 L CA 2.006 56.795 54.840 -0.084 0.000 0.747 396 L CB -0.818 41.229 42.059 -0.020 0.000 0.896 396 L HN 0.184 nan 8.230 nan 0.000 0.432 397 D N -1.220 119.164 120.400 -0.026 0.000 2.117 397 D HA -0.163 4.474 4.640 -0.005 0.000 0.197 397 D C 2.053 178.361 176.300 0.014 0.000 0.987 397 D CA 1.802 55.806 54.000 0.008 0.000 0.829 397 D CB -0.234 40.565 40.800 -0.001 0.000 0.961 397 D HN 0.356 nan 8.370 nan 0.000 0.460 398 T N 1.305 115.850 114.554 -0.015 0.000 2.746 398 T HA -0.136 4.211 4.350 -0.005 0.000 0.267 398 T C 1.923 176.632 174.700 0.014 0.000 1.039 398 T CA 0.535 62.640 62.100 0.007 0.000 1.142 398 T CB -0.328 68.544 68.868 0.006 0.000 0.866 398 T HN 0.041 nan 8.240 nan 0.000 0.444 399 L N 1.536 122.734 121.223 -0.041 0.000 2.012 399 L HA -0.092 4.245 4.340 -0.005 0.000 0.210 399 L C 2.242 179.161 176.870 0.082 0.000 1.073 399 L CA 1.872 56.689 54.840 -0.038 0.000 0.748 399 L CB -0.661 41.331 42.059 -0.110 0.000 0.891 399 L HN 0.269 nan 8.230 nan 0.000 0.431 400 E N -0.708 119.555 120.200 0.105 0.000 2.106 400 E HA -0.207 4.140 4.350 -0.005 0.000 0.192 400 E C 1.768 178.442 176.600 0.125 0.000 0.984 400 E CA 1.193 57.666 56.400 0.123 0.000 0.806 400 E CB -0.139 29.631 29.700 0.115 0.000 0.750 400 E HN 0.566 nan 8.360 nan 0.000 0.458 401 D N 0.549 121.019 120.400 0.117 0.000 2.097 401 D HA -0.115 4.522 4.640 -0.005 0.000 0.197 401 D C 1.638 178.068 176.300 0.216 0.000 0.984 401 D CA 0.764 54.846 54.000 0.137 0.000 0.826 401 D CB -0.316 40.546 40.800 0.103 0.000 0.973 401 D HN 0.064 nan 8.370 nan 0.000 0.460 402 N N 0.592 119.436 118.700 0.239 0.000 2.166 402 N HA -0.134 4.603 4.740 -0.005 0.000 0.186 402 N C 1.756 177.577 175.510 0.520 0.000 1.019 402 N CA 0.443 53.734 53.050 0.401 0.000 0.856 402 N CB -0.177 38.592 38.487 0.469 0.000 0.993 402 N HN 0.117 nan 8.380 nan 0.000 0.426 403 R N 1.519 122.236 120.500 0.362 0.000 2.081 403 R HA -0.111 4.227 4.340 -0.005 0.000 0.235 403 R C 1.662 178.128 176.300 0.277 0.000 1.131 403 R CA 1.246 57.535 56.100 0.316 0.000 0.960 403 R CB -0.219 30.187 30.300 0.176 0.000 0.856 403 R HN 0.140 nan 8.270 nan 0.000 0.436 404 E N -0.343 119.992 120.200 0.225 0.000 2.072 404 E HA -0.179 4.169 4.350 -0.005 0.000 0.191 404 E C 1.718 178.426 176.600 0.180 0.000 0.985 404 E CA 1.454 57.952 56.400 0.163 0.000 0.801 404 E CB -0.663 29.114 29.700 0.129 0.000 0.750 404 E HN 0.389 nan 8.360 nan 0.000 0.452 405 W N -0.211 121.136 121.300 0.079 0.000 2.335 405 W HA -0.246 4.411 4.660 -0.005 0.000 0.311 405 W C 1.766 178.275 176.519 -0.016 0.000 1.213 405 W CA 2.054 59.402 57.345 0.005 0.000 1.274 405 W CB -0.661 28.772 29.460 -0.044 0.000 1.148 405 W HN 0.139 nan 8.180 nan 0.000 0.498 406 Y N 0.586 121.036 120.300 0.249 0.000 2.224 406 Y HA -0.286 4.261 4.550 -0.004 0.000 0.289 406 Y C 2.710 178.551 175.900 -0.099 0.000 1.146 406 Y CA 2.322 60.444 58.100 0.036 0.000 1.182 406 Y CB -1.162 37.436 38.460 0.230 0.000 0.983 406 Y HN 0.076 nan 8.280 nan 0.000 0.524 407 Q N 0.479 120.359 119.800 0.135 0.000 2.030 407 Q HA -0.200 4.137 4.340 -0.005 0.000 0.204 407 Q C 2.345 178.315 176.000 -0.051 0.000 0.986 407 Q CA 2.594 58.430 55.803 0.054 0.000 0.843 407 Q CB -0.570 28.206 28.738 0.063 0.000 0.904 407 Q HN 0.407 nan 8.270 nan 0.000 0.420 408 S N -1.856 113.770 115.700 -0.123 0.000 2.537 408 S HA -0.077 4.390 4.470 -0.005 0.000 0.240 408 S C 1.485 175.918 174.600 -0.278 0.000 0.981 408 S CA 1.195 59.288 58.200 -0.178 0.000 0.948 408 S CB -0.369 62.718 63.200 -0.189 0.000 0.759 408 S HN 0.421 nan 8.310 nan 0.000 0.531 409 T N 1.733 116.064 114.554 -0.372 0.000 3.065 409 T HA 0.363 4.710 4.350 -0.005 0.000 0.252 409 T C 0.564 175.154 174.700 -0.183 0.000 1.099 409 T CA -0.152 61.700 62.100 -0.413 0.000 1.063 409 T CB -0.266 68.175 68.868 -0.712 0.000 0.948 409 T HN 0.429 nan 8.240 nan 0.000 0.506 410 I N 4.701 125.213 120.570 -0.097 0.000 2.581 410 I HA 0.124 4.291 4.170 -0.005 0.000 0.285 410 I C -1.833 174.262 176.117 -0.036 0.000 1.129 410 I CA -1.769 59.513 61.300 -0.030 0.000 1.397 410 I CB 0.388 38.391 38.000 0.006 0.000 1.399 410 I HN -0.020 nan 8.210 nan 0.000 0.537 411 P HA 0.180 nan 4.420 nan 0.000 0.281 411 P C -1.020 176.275 177.300 -0.008 0.000 1.252 411 P CA -0.292 62.795 63.100 -0.021 0.000 0.778 411 P CB 1.092 32.784 31.700 -0.014 0.000 0.895 412 Q N 0.000 119.794 119.800 -0.010 0.000 2.315 412 Q HA 0.000 4.337 4.340 -0.005 0.000 0.214 412 Q CA 0.000 55.801 55.803 -0.003 0.000 1.022 412 Q CB 0.000 28.736 28.738 -0.004 0.000 1.108 412 Q HN 0.000 nan 8.270 nan 0.000 0.481