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 1q9m_1_D DATA FIRST_RESID 79 DATA SEQUENCE IPRFGVKTEQ EDVLAKELED VNKWGLHVFR IAELSGNRPL TVIMHTIFQE DATA SEQUENCE RDLLKTFKIP VDTLITYLMT LEDHYHADVA YHNNIHAADV VQSTHVLLST DATA SEQUENCE PALEAVFTDL EILAAIFASA IHDVDHPGVS NQFLINTNSE LALMYNDSSV DATA SEQUENCE LENHHLAVGF KLLQEENCDI FQNLTKKQRQ SLRKMVIDIV LATDMSKHMN DATA SEQUENCE LLADLKTMVE TKKVTSSGVL LLDNYSDRIQ VLQNMVHCAD LSNPTKPLQL DATA SEQUENCE YRQWTDRIME EFFRQGDRER ERGMEISPMC DKHNASVEKS QVGFIDYIVH DATA SEQUENCE PLWETWADLV HPDAQDILDT LEDNREWYQS TIPQ VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 79 I HA 0.000 nan 4.170 nan 0.000 0.288 79 I C 0.000 176.074 176.117 -0.072 0.000 1.063 79 I CA 0.000 61.269 61.300 -0.051 0.000 1.566 79 I CB 0.000 37.981 38.000 -0.032 0.000 1.214 80 P HA 0.173 nan 4.420 nan 0.000 0.272 80 P C 0.843 178.048 177.300 -0.158 0.000 1.254 80 P CA -0.257 62.779 63.100 -0.108 0.000 0.795 80 P CB 1.115 32.765 31.700 -0.084 0.000 1.022 81 R N -0.507 119.847 120.500 -0.244 0.000 2.081 81 R HA -0.078 4.308 4.340 0.075 0.000 0.235 81 R C 0.794 176.815 176.300 -0.464 0.000 1.131 81 R CA 1.326 57.163 56.100 -0.439 0.000 0.960 81 R CB -0.248 29.604 30.300 -0.748 0.000 0.856 81 R HN 0.399 nan 8.270 nan 0.000 0.436 82 F N -0.777 119.174 119.950 0.001 0.000 2.772 82 F HA 0.389 4.960 4.527 0.074 0.000 0.302 82 F C 1.241 176.968 175.800 -0.121 0.000 1.136 82 F CA 0.185 58.204 58.000 0.031 0.000 1.322 82 F CB 1.133 40.152 39.000 0.032 0.000 0.967 82 F HN 0.318 nan 8.300 nan 0.000 0.513 83 G N 0.071 108.719 108.800 -0.254 0.000 2.317 83 G HA2 -0.225 3.780 3.960 0.075 0.000 0.227 83 G HA3 -0.225 3.780 3.960 0.075 0.000 0.227 83 G C 0.088 174.890 174.900 -0.162 0.000 1.042 83 G CA 0.054 44.919 45.100 -0.393 0.000 0.623 83 G HN 0.622 nan 8.290 nan 0.000 0.509 84 V N -2.412 117.470 119.914 -0.053 0.000 3.102 84 V HA 0.867 5.032 4.120 0.075 0.000 0.312 84 V C -0.114 175.980 176.094 -0.000 0.000 1.135 84 V CA -1.333 60.951 62.300 -0.027 0.000 1.022 84 V CB 1.717 33.534 31.823 -0.010 0.000 1.056 84 V HN 0.336 nan 8.190 nan 0.000 0.436 85 K N 1.095 121.491 120.400 -0.006 0.000 2.218 85 K HA 0.677 5.042 4.320 0.075 0.000 0.276 85 K C -0.410 176.203 176.600 0.020 0.000 1.022 85 K CA -0.004 56.284 56.287 0.001 0.000 0.946 85 K CB 1.391 33.886 32.500 -0.009 0.000 1.000 85 K HN 0.979 nan 8.250 nan 0.000 0.468 86 T N 0.658 115.231 114.554 0.032 0.000 3.709 86 T HA 0.026 4.421 4.350 0.075 0.000 0.378 86 T C -0.200 174.525 174.700 0.042 0.000 1.352 86 T CA -0.756 61.368 62.100 0.040 0.000 1.144 86 T CB 0.767 69.671 68.868 0.061 0.000 1.289 86 T HN 0.750 nan 8.240 nan 0.000 0.476 87 E N 3.100 123.317 120.200 0.028 0.000 2.502 87 E HA 0.064 4.459 4.350 0.075 0.000 0.194 87 E C 0.723 177.343 176.600 0.033 0.000 1.062 87 E CA 0.004 56.419 56.400 0.026 0.000 0.867 87 E CB 0.272 29.981 29.700 0.015 0.000 0.888 87 E HN 0.452 nan 8.360 nan 0.000 0.510 88 Q N 0.785 120.611 119.800 0.042 0.000 2.220 88 Q HA 0.076 4.461 4.340 0.075 0.000 0.205 88 Q C 1.054 177.098 176.000 0.074 0.000 0.865 88 Q CA -0.001 55.828 55.803 0.043 0.000 0.960 88 Q CB 0.652 29.407 28.738 0.028 0.000 1.097 88 Q HN 0.455 nan 8.270 nan 0.000 0.493 89 E N 1.091 121.355 120.200 0.107 0.000 2.169 89 E HA -0.244 4.152 4.350 0.075 0.000 0.202 89 E C 0.786 177.523 176.600 0.229 0.000 1.016 89 E CA 1.487 58.011 56.400 0.206 0.000 0.817 89 E CB 0.387 30.179 29.700 0.153 0.000 0.736 89 E HN 0.350 nan 8.360 nan 0.000 0.462 90 D N -0.461 120.018 120.400 0.131 0.000 2.097 90 D HA -0.133 4.552 4.640 0.075 0.000 0.197 90 D C 2.054 178.402 176.300 0.080 0.000 0.984 90 D CA 1.119 55.185 54.000 0.110 0.000 0.826 90 D CB -0.170 40.670 40.800 0.067 0.000 0.973 90 D HN 0.138 nan 8.370 nan 0.000 0.460 91 V N 1.593 121.538 119.914 0.052 0.000 2.515 91 V HA -0.159 4.006 4.120 0.075 0.000 0.250 91 V C 2.522 178.611 176.094 -0.009 0.000 1.058 91 V CA 0.829 63.143 62.300 0.023 0.000 1.064 91 V CB -0.330 31.503 31.823 0.016 0.000 0.675 91 V HN 0.188 nan 8.190 nan 0.000 0.461 92 L N 0.018 121.233 121.223 -0.015 0.000 2.072 92 L HA -0.075 4.310 4.340 0.075 0.000 0.205 92 L C 2.626 179.310 176.870 -0.311 0.000 1.079 92 L CA 1.504 56.260 54.840 -0.140 0.000 0.752 92 L CB -0.487 41.503 42.059 -0.115 0.000 0.906 92 L HN 0.354 nan 8.230 nan 0.000 0.436 93 A N 0.325 123.051 122.820 -0.155 0.000 1.908 93 A HA -0.302 4.063 4.320 0.075 0.000 0.218 93 A C 2.208 179.748 177.584 -0.074 0.000 1.181 93 A CA 2.181 54.163 52.037 -0.091 0.000 0.627 93 A CB -0.492 18.720 19.000 0.353 0.000 0.818 93 A HN 0.375 nan 8.150 nan 0.000 0.445 94 K N -0.004 120.380 120.400 -0.027 0.000 2.097 94 K HA -0.127 4.238 4.320 0.075 0.000 0.206 94 K C 1.762 178.326 176.600 -0.060 0.000 1.049 94 K CA 1.755 58.030 56.287 -0.021 0.000 0.933 94 K CB -0.193 32.309 32.500 0.003 0.000 0.717 94 K HN 0.394 nan 8.250 nan 0.000 0.442 95 E N 0.456 120.605 120.200 -0.086 0.000 2.106 95 E HA -0.098 4.298 4.350 0.075 0.000 0.192 95 E C 1.810 178.323 176.600 -0.145 0.000 0.984 95 E CA 0.944 57.286 56.400 -0.098 0.000 0.806 95 E CB -0.142 29.513 29.700 -0.075 0.000 0.750 95 E HN 0.362 nan 8.360 nan 0.000 0.458 96 L N 0.915 122.014 121.223 -0.207 0.000 2.622 96 L HA -0.047 4.339 4.340 0.075 0.000 0.233 96 L C 1.948 178.753 176.870 -0.108 0.000 1.156 96 L CA 0.321 55.037 54.840 -0.206 0.000 0.866 96 L CB -0.140 41.690 42.059 -0.381 0.000 0.980 96 L HN 0.064 nan 8.230 nan 0.000 0.448 97 E N -0.035 120.118 120.200 -0.078 0.000 2.216 97 E HA -0.144 4.251 4.350 0.075 0.000 0.192 97 E C 0.712 177.295 176.600 -0.028 0.000 0.988 97 E CA 0.625 57.008 56.400 -0.029 0.000 0.834 97 E CB 0.236 29.926 29.700 -0.018 0.000 0.772 97 E HN 0.451 nan 8.360 nan 0.000 0.479 98 D N 0.436 120.797 120.400 -0.064 0.000 2.319 98 D HA -0.050 4.635 4.640 0.075 0.000 0.230 98 D C 1.552 177.835 176.300 -0.028 0.000 1.094 98 D CA 0.068 54.031 54.000 -0.061 0.000 0.856 98 D CB 0.550 41.266 40.800 -0.140 0.000 0.915 98 D HN 0.005 nan 8.370 nan 0.000 0.517 99 V N 1.387 121.294 119.914 -0.011 0.000 2.453 99 V HA -0.251 3.914 4.120 0.075 0.000 0.252 99 V C 1.191 177.369 176.094 0.141 0.000 1.068 99 V CA 1.686 64.002 62.300 0.026 0.000 1.070 99 V CB -0.165 31.662 31.823 0.006 0.000 0.664 99 V HN 0.188 nan 8.190 nan 0.000 0.461 100 N N -0.074 118.711 118.700 0.141 0.000 2.336 100 N HA 0.104 4.889 4.740 0.075 0.000 0.189 100 N C 0.188 175.768 175.510 0.117 0.000 1.113 100 N CA 0.260 53.407 53.050 0.162 0.000 0.858 100 N CB 0.218 38.775 38.487 0.118 0.000 0.970 100 N HN 0.587 nan 8.380 nan 0.000 0.471 101 K N -0.137 120.322 120.400 0.098 0.000 2.156 101 K HA 0.183 4.548 4.320 0.075 0.000 0.254 101 K C -0.391 176.307 176.600 0.164 0.000 0.950 101 K CA -0.693 55.662 56.287 0.113 0.000 0.849 101 K CB 1.892 34.423 32.500 0.052 0.000 1.100 101 K HN 0.059 nan 8.250 nan 0.000 0.434 102 W N 1.439 122.725 121.300 -0.023 0.000 2.253 102 W HA 0.082 4.788 4.660 0.077 0.000 0.322 102 W C 0.544 177.046 176.519 -0.029 0.000 1.342 102 W CA 1.367 58.694 57.345 -0.030 0.000 1.218 102 W CB 0.776 30.208 29.460 -0.047 0.000 1.205 102 W HN 0.976 nan 8.180 nan 0.000 0.551 103 G N 4.088 112.755 108.800 -0.222 0.000 2.131 103 G HA2 -0.297 3.709 3.960 0.075 0.000 0.201 103 G HA3 -0.297 3.709 3.960 0.075 0.000 0.201 103 G C -0.520 174.334 174.900 -0.078 0.000 1.000 103 G CA -0.185 44.852 45.100 -0.104 0.000 0.680 103 G HN 0.605 nan 8.290 nan 0.000 0.514 104 L N 0.971 122.117 121.223 -0.128 0.000 2.506 104 L HA 0.397 4.782 4.340 0.075 0.000 0.281 104 L C 0.947 177.787 176.870 -0.051 0.000 1.228 104 L CA 0.150 54.902 54.840 -0.146 0.000 0.850 104 L CB 0.067 42.053 42.059 -0.122 0.000 1.110 104 L HN 0.340 nan 8.230 nan 0.000 0.496 105 H N 4.276 123.306 119.070 -0.068 0.000 2.970 105 H HA 0.055 4.656 4.556 0.075 0.000 0.226 105 H C 1.205 176.473 175.328 -0.100 0.000 1.909 105 H CA -0.141 55.873 56.048 -0.057 0.000 1.388 105 H CB 0.479 30.219 29.762 -0.036 0.000 1.773 105 H HN 0.654 nan 8.280 nan 0.000 0.559 106 V N 1.804 121.673 119.914 -0.074 0.000 2.392 106 V HA -0.296 3.869 4.120 0.075 0.000 0.249 106 V C 1.495 177.433 176.094 -0.260 0.000 1.059 106 V CA 1.799 63.973 62.300 -0.210 0.000 1.051 106 V CB -0.460 31.190 31.823 -0.289 0.000 0.658 106 V HN 0.531 nan 8.190 nan 0.000 0.455 107 F N 0.608 120.493 119.950 -0.109 0.000 2.134 107 F HA -0.066 4.505 4.527 0.074 0.000 0.299 107 F C 2.544 178.274 175.800 -0.116 0.000 1.097 107 F CA 1.979 59.880 58.000 -0.166 0.000 1.264 107 F CB -0.825 38.021 39.000 -0.256 0.000 1.001 107 F HN 0.152 nan 8.300 nan 0.000 0.479 108 R N 1.144 121.696 120.500 0.087 0.000 2.081 108 R HA -0.105 4.280 4.340 0.075 0.000 0.235 108 R C 2.001 178.303 176.300 0.003 0.000 1.131 108 R CA 1.588 57.707 56.100 0.031 0.000 0.960 108 R CB -1.007 29.315 30.300 0.036 0.000 0.856 108 R HN 0.341 nan 8.270 nan 0.000 0.436 109 I N 0.445 121.005 120.570 -0.016 0.000 2.286 109 I HA -0.213 4.002 4.170 0.075 0.000 0.248 109 I C 2.243 178.329 176.117 -0.052 0.000 1.115 109 I CA 1.182 62.450 61.300 -0.054 0.000 1.392 109 I CB -0.466 37.482 38.000 -0.087 0.000 1.065 109 I HN 0.339 nan 8.210 nan 0.000 0.418 110 A N 0.933 123.724 122.820 -0.048 0.000 1.877 110 A HA -0.225 4.140 4.320 0.075 0.000 0.216 110 A C 2.179 179.750 177.584 -0.021 0.000 1.186 110 A CA 1.731 53.744 52.037 -0.040 0.000 0.620 110 A CB -0.554 18.425 19.000 -0.034 0.000 0.822 110 A HN 0.482 nan 8.150 nan 0.000 0.443 111 E N -0.019 120.175 120.200 -0.010 0.000 2.072 111 E HA -0.127 4.268 4.350 0.075 0.000 0.191 111 E C 1.895 178.487 176.600 -0.013 0.000 0.985 111 E CA 1.169 57.563 56.400 -0.011 0.000 0.801 111 E CB -0.349 29.344 29.700 -0.012 0.000 0.750 111 E HN 0.618 nan 8.360 nan 0.000 0.452 112 L N 1.222 122.435 121.223 -0.016 0.000 2.201 112 L HA -0.093 4.293 4.340 0.075 0.000 0.212 112 L C 2.436 179.301 176.870 -0.008 0.000 1.105 112 L CA 1.103 55.935 54.840 -0.013 0.000 0.775 112 L CB -0.288 41.757 42.059 -0.023 0.000 0.913 112 L HN 0.162 nan 8.230 nan 0.000 0.440 113 S N -0.818 114.872 115.700 -0.017 0.000 2.593 113 S HA 0.187 4.702 4.470 0.075 0.000 0.217 113 S C 1.367 175.963 174.600 -0.006 0.000 0.966 113 S CA 0.244 58.440 58.200 -0.007 0.000 0.914 113 S CB 0.300 63.487 63.200 -0.022 0.000 0.776 113 S HN 0.483 nan 8.310 nan 0.000 0.523 114 G N 2.032 110.827 108.800 -0.008 0.000 2.248 114 G HA2 -0.306 3.700 3.960 0.075 0.000 0.263 114 G HA3 -0.306 3.700 3.960 0.075 0.000 0.263 114 G C 0.181 175.073 174.900 -0.013 0.000 1.082 114 G CA 0.035 45.129 45.100 -0.009 0.000 0.863 114 G HN 1.026 nan 8.290 nan 0.000 0.495 115 N N -1.274 117.416 118.700 -0.017 0.000 2.780 115 N HA -0.188 4.597 4.740 0.075 0.000 0.248 115 N C 0.763 176.256 175.510 -0.028 0.000 1.102 115 N CA 1.664 54.702 53.050 -0.020 0.000 0.697 115 N CB -0.629 37.851 38.487 -0.012 0.000 1.028 115 N HN 0.762 nan 8.380 nan 0.000 0.554 116 R N -0.353 120.127 120.500 -0.033 0.000 2.776 116 R HA 0.201 4.586 4.340 0.075 0.000 0.391 116 R C -1.714 174.556 176.300 -0.051 0.000 1.116 116 R CA -0.742 55.334 56.100 -0.039 0.000 1.056 116 R CB 0.765 31.048 30.300 -0.028 0.000 1.369 116 R HN 0.346 nan 8.270 nan 0.000 0.590 117 P HA -0.180 nan 4.420 nan 0.000 0.216 117 P C 1.370 178.614 177.300 -0.093 0.000 1.150 117 P CA 0.796 63.844 63.100 -0.087 0.000 0.837 117 P CB 0.372 32.006 31.700 -0.109 0.000 0.786 118 L N 0.046 121.202 121.223 -0.113 0.000 2.027 118 L HA -0.062 4.323 4.340 0.075 0.000 0.206 118 L C 2.358 179.189 176.870 -0.066 0.000 1.074 118 L CA 2.254 57.023 54.840 -0.119 0.000 0.745 118 L CB -1.724 40.229 42.059 -0.176 0.000 0.898 118 L HN -0.087 nan 8.230 nan 0.000 0.433 119 T N -1.116 113.406 114.554 -0.054 0.000 2.708 119 T HA -0.152 4.243 4.350 0.075 0.000 0.266 119 T C 1.955 176.663 174.700 0.014 0.000 1.037 119 T CA 1.690 63.772 62.100 -0.031 0.000 1.146 119 T CB -0.331 68.513 68.868 -0.041 0.000 0.865 119 T HN 0.185 nan 8.240 nan 0.000 0.435 120 V N 1.265 121.185 119.914 0.010 0.000 2.307 120 V HA -0.106 4.059 4.120 0.075 0.000 0.245 120 V C 2.392 178.525 176.094 0.064 0.000 1.045 120 V CA 1.453 63.785 62.300 0.055 0.000 1.024 120 V CB -0.557 31.270 31.823 0.007 0.000 0.651 120 V HN 0.466 nan 8.190 nan 0.000 0.449 121 I N -0.848 119.721 120.570 -0.002 0.000 2.226 121 I HA -0.257 3.958 4.170 0.075 0.000 0.245 121 I C 2.560 178.690 176.117 0.022 0.000 1.100 121 I CA 1.380 62.669 61.300 -0.018 0.000 1.374 121 I CB -0.303 37.660 38.000 -0.063 0.000 1.057 121 I HN 0.267 nan 8.210 nan 0.000 0.413 122 M N -0.414 119.213 119.600 0.044 0.000 2.132 122 M HA -0.231 4.294 4.480 0.075 0.000 0.263 122 M C 2.441 178.827 176.300 0.144 0.000 1.065 122 M CA 1.833 57.194 55.300 0.102 0.000 1.122 122 M CB -1.377 31.236 32.600 0.022 0.000 1.365 122 M HN 0.300 nan 8.290 nan 0.000 0.411 123 H N 0.370 119.450 119.070 0.016 0.000 2.319 123 H HA -0.102 4.499 4.556 0.075 0.000 0.299 123 H C 1.780 177.184 175.328 0.126 0.000 1.092 123 H CA 2.614 58.691 56.048 0.048 0.000 1.302 123 H CB -0.094 29.694 29.762 0.043 0.000 1.373 123 H HN 0.254 nan 8.280 nan 0.000 0.497 124 T N 0.689 115.302 114.554 0.098 0.000 2.708 124 T HA -0.129 4.266 4.350 0.075 0.000 0.266 124 T C 2.223 176.911 174.700 -0.020 0.000 1.037 124 T CA 1.665 63.788 62.100 0.040 0.000 1.146 124 T CB -0.276 68.623 68.868 0.052 0.000 0.865 124 T HN 0.298 nan 8.240 nan 0.000 0.435 125 I N -0.049 120.503 120.570 -0.030 0.000 2.226 125 I HA -0.128 4.087 4.170 0.075 0.000 0.245 125 I C 2.054 178.181 176.117 0.017 0.000 1.100 125 I CA 1.325 62.545 61.300 -0.135 0.000 1.374 125 I CB -0.371 37.493 38.000 -0.227 0.000 1.057 125 I HN 0.143 nan 8.210 nan 0.000 0.413 126 F N 0.980 120.884 119.950 -0.077 0.000 2.171 126 F HA -0.218 4.356 4.527 0.077 0.000 0.300 126 F C 2.731 178.497 175.800 -0.057 0.000 1.090 126 F CA 1.307 59.292 58.000 -0.026 0.000 1.293 126 F CB -0.520 38.478 39.000 -0.003 0.000 1.013 126 F HN 0.094 nan 8.300 nan 0.000 0.486 127 Q N 0.110 119.927 119.800 0.028 0.000 2.079 127 Q HA -0.169 4.216 4.340 0.075 0.000 0.200 127 Q C 2.230 178.231 176.000 0.002 0.000 0.974 127 Q CA 1.289 57.070 55.803 -0.037 0.000 0.840 127 Q CB -0.516 28.141 28.738 -0.135 0.000 0.898 127 Q HN 0.508 nan 8.270 nan 0.000 0.430 128 E N 0.386 120.591 120.200 0.008 0.000 2.106 128 E HA -0.121 4.275 4.350 0.075 0.000 0.192 128 E C 1.855 178.482 176.600 0.044 0.000 0.984 128 E CA 0.596 57.017 56.400 0.035 0.000 0.806 128 E CB 0.077 29.808 29.700 0.053 0.000 0.750 128 E HN 0.222 nan 8.360 nan 0.000 0.458 129 R N 0.379 120.896 120.500 0.028 0.000 2.299 129 R HA -0.046 4.339 4.340 0.075 0.000 0.197 129 R C 0.131 176.428 176.300 -0.005 0.000 0.971 129 R CA 0.440 56.553 56.100 0.022 0.000 1.030 129 R CB 0.159 30.458 30.300 -0.001 0.000 0.932 129 R HN 0.057 nan 8.270 nan 0.000 0.477 130 D N -0.351 120.049 120.400 -0.000 0.000 2.981 130 D HA -0.172 4.514 4.640 0.075 0.000 0.223 130 D C 0.495 176.794 176.300 -0.003 0.000 1.151 130 D CA 0.407 54.407 54.000 0.001 0.000 0.827 130 D CB -1.124 39.670 40.800 -0.011 0.000 1.101 130 D HN 0.218 nan 8.370 nan 0.000 0.426 131 L N -0.618 120.607 121.223 0.003 0.000 2.201 131 L HA -0.124 4.261 4.340 0.075 0.000 0.212 131 L C 2.329 179.335 176.870 0.227 0.000 1.105 131 L CA 0.679 55.558 54.840 0.066 0.000 0.775 131 L CB -0.274 41.654 42.059 -0.218 0.000 0.913 131 L HN 0.204 nan 8.230 nan 0.000 0.440 132 L N -0.067 121.293 121.223 0.229 0.000 2.056 132 L HA -0.206 4.179 4.340 0.075 0.000 0.207 132 L C 2.602 179.549 176.870 0.128 0.000 1.078 132 L CA 1.651 56.624 54.840 0.222 0.000 0.749 132 L CB -0.642 41.522 42.059 0.174 0.000 0.901 132 L HN 0.176 nan 8.230 nan 0.000 0.433 133 K N -0.660 119.776 120.400 0.061 0.000 2.031 133 K HA -0.137 4.228 4.320 0.075 0.000 0.205 133 K C 2.031 178.600 176.600 -0.051 0.000 1.049 133 K CA 1.723 58.016 56.287 0.011 0.000 0.939 133 K CB -0.129 32.367 32.500 -0.006 0.000 0.717 133 K HN 0.208 nan 8.250 nan 0.000 0.438 134 T N 0.320 114.790 114.554 -0.141 0.000 2.759 134 T HA -0.115 4.280 4.350 0.075 0.000 0.269 134 T C 0.797 175.185 174.700 -0.521 0.000 1.042 134 T CA 1.302 63.169 62.100 -0.389 0.000 1.140 134 T CB -0.153 68.349 68.868 -0.610 0.000 0.864 134 T HN 0.169 nan 8.240 nan 0.000 0.455 135 F N 0.842 120.830 119.950 0.062 0.000 2.668 135 F HA 0.416 4.990 4.527 0.077 0.000 0.301 135 F C 0.687 176.535 175.800 0.081 0.000 1.106 135 F CA -0.962 57.086 58.000 0.081 0.000 1.289 135 F CB -0.299 38.775 39.000 0.123 0.000 1.006 135 F HN -0.086 nan 8.300 nan 0.000 0.535 136 K N 0.992 121.490 120.400 0.163 0.000 3.156 136 K HA -0.216 4.150 4.320 0.075 0.000 0.266 136 K C -0.352 176.327 176.600 0.132 0.000 0.966 136 K CA 0.378 56.737 56.287 0.121 0.000 0.719 136 K CB -1.775 30.783 32.500 0.098 0.000 1.333 136 K HN 0.364 nan 8.250 nan 0.000 0.468 137 I N 2.359 123.025 120.570 0.159 0.000 2.301 137 I HA 0.143 4.358 4.170 0.075 0.000 0.292 137 I C -1.581 174.588 176.117 0.087 0.000 1.046 137 I CA -2.233 59.141 61.300 0.123 0.000 1.282 137 I CB 0.460 38.560 38.000 0.167 0.000 1.409 137 I HN -0.082 nan 8.210 nan 0.000 0.484 138 P HA 0.030 nan 4.420 nan 0.000 0.267 138 P C 1.159 178.488 177.300 0.050 0.000 1.205 138 P CA -0.117 63.012 63.100 0.048 0.000 0.765 138 P CB 1.282 33.002 31.700 0.033 0.000 0.828 139 V N 3.604 123.556 119.914 0.063 0.000 2.250 139 V HA -0.308 3.857 4.120 0.075 0.000 0.250 139 V C 2.307 178.431 176.094 0.050 0.000 1.060 139 V CA 2.622 64.970 62.300 0.080 0.000 1.030 139 V CB -1.190 30.686 31.823 0.089 0.000 0.643 139 V HN 0.657 nan 8.190 nan 0.000 0.445 140 D N -0.761 119.657 120.400 0.030 0.000 2.178 140 D HA -0.177 4.509 4.640 0.075 0.000 0.202 140 D C 1.859 178.168 176.300 0.015 0.000 0.974 140 D CA 1.824 55.832 54.000 0.014 0.000 0.841 140 D CB -0.442 40.364 40.800 0.011 0.000 0.953 140 D HN 0.480 nan 8.370 nan 0.000 0.478 141 T N 1.264 115.827 114.554 0.016 0.000 2.777 141 T HA -0.095 4.300 4.350 0.075 0.000 0.266 141 T C 1.945 176.652 174.700 0.012 0.000 1.040 141 T CA 0.746 62.852 62.100 0.010 0.000 1.141 141 T CB -0.280 68.582 68.868 -0.009 0.000 0.868 141 T HN 0.070 nan 8.240 nan 0.000 0.444 142 L N 1.298 122.517 121.223 -0.006 0.000 1.994 142 L HA 0.049 4.435 4.340 0.075 0.000 0.208 142 L C 2.168 179.041 176.870 0.005 0.000 1.071 142 L CA 1.598 56.416 54.840 -0.036 0.000 0.745 142 L CB -0.724 41.292 42.059 -0.071 0.000 0.892 142 L HN 0.242 nan 8.230 nan 0.000 0.431 143 I N -0.835 119.738 120.570 0.005 0.000 2.226 143 I HA -0.310 3.905 4.170 0.075 0.000 0.245 143 I C 2.235 178.345 176.117 -0.012 0.000 1.100 143 I CA 1.716 63.003 61.300 -0.021 0.000 1.374 143 I CB -0.743 37.222 38.000 -0.058 0.000 1.057 143 I HN 0.320 nan 8.210 nan 0.000 0.413 144 T N -0.076 114.484 114.554 0.011 0.000 2.746 144 T HA -0.253 4.142 4.350 0.075 0.000 0.267 144 T C 1.764 176.479 174.700 0.025 0.000 1.039 144 T CA 1.601 63.711 62.100 0.017 0.000 1.142 144 T CB -0.441 68.446 68.868 0.033 0.000 0.866 144 T HN 0.353 nan 8.240 nan 0.000 0.444 145 Y N 1.836 122.109 120.300 -0.044 0.000 2.114 145 Y HA -0.057 4.540 4.550 0.078 0.000 0.284 145 Y C 2.040 177.926 175.900 -0.023 0.000 1.143 145 Y CA 1.095 59.171 58.100 -0.039 0.000 1.135 145 Y CB -0.605 37.805 38.460 -0.082 0.000 0.980 145 Y HN 0.106 nan 8.280 nan 0.000 0.499 146 L N -0.486 120.675 121.223 -0.102 0.000 2.042 146 L HA -0.314 4.071 4.340 0.075 0.000 0.210 146 L C 2.541 179.318 176.870 -0.155 0.000 1.076 146 L CA 1.858 56.608 54.840 -0.151 0.000 0.749 146 L CB -0.603 41.420 42.059 -0.059 0.000 0.893 146 L HN 0.358 nan 8.230 nan 0.000 0.432 147 M N -1.162 118.375 119.600 -0.104 0.000 2.175 147 M HA -0.152 4.373 4.480 0.075 0.000 0.264 147 M C 2.291 178.552 176.300 -0.066 0.000 1.063 147 M CA 1.758 57.017 55.300 -0.069 0.000 1.119 147 M CB -0.598 31.975 32.600 -0.044 0.000 1.377 147 M HN 0.224 nan 8.290 nan 0.000 0.415 148 T N 1.309 115.801 114.554 -0.103 0.000 2.737 148 T HA -0.132 4.263 4.350 0.075 0.000 0.265 148 T C 1.716 176.400 174.700 -0.026 0.000 1.038 148 T CA 1.223 63.296 62.100 -0.045 0.000 1.144 148 T CB -0.347 68.470 68.868 -0.085 0.000 0.866 148 T HN 0.238 nan 8.240 nan 0.000 0.434 149 L N 1.480 122.516 121.223 -0.312 0.000 2.012 149 L HA -0.065 4.320 4.340 0.075 0.000 0.210 149 L C 2.441 179.348 176.870 0.062 0.000 1.073 149 L CA 2.052 56.744 54.840 -0.247 0.000 0.748 149 L CB -0.688 41.080 42.059 -0.484 0.000 0.891 149 L HN 0.288 nan 8.230 nan 0.000 0.431 150 E N -0.924 119.295 120.200 0.032 0.000 2.110 150 E HA -0.255 4.140 4.350 0.075 0.000 0.193 150 E C 1.639 178.322 176.600 0.138 0.000 0.988 150 E CA 1.374 57.840 56.400 0.109 0.000 0.804 150 E CB -0.079 29.616 29.700 -0.008 0.000 0.745 150 E HN 0.548 nan 8.360 nan 0.000 0.458 151 D N -0.436 120.005 120.400 0.068 0.000 2.263 151 D HA -0.132 4.554 4.640 0.075 0.000 0.208 151 D C 0.922 177.163 176.300 -0.099 0.000 0.971 151 D CA 0.998 54.987 54.000 -0.018 0.000 0.867 151 D CB -0.152 40.607 40.800 -0.068 0.000 0.929 151 D HN 0.390 nan 8.370 nan 0.000 0.492 152 H N -1.820 117.272 119.070 0.037 0.000 2.526 152 H HA 0.147 4.724 4.556 0.035 0.000 0.274 152 H C -0.368 174.993 175.328 0.055 0.000 0.999 152 H CA -0.043 56.017 56.048 0.020 0.000 1.157 152 H CB -0.111 29.617 29.762 -0.056 0.000 1.407 152 H HN 0.100 nan 8.280 nan 0.000 0.568 153 Y N 0.616 121.011 120.300 0.158 0.000 2.310 153 Y HA 0.161 4.765 4.550 0.090 0.000 0.326 153 Y C 0.537 176.594 175.900 0.262 0.000 1.151 153 Y CA -0.569 57.632 58.100 0.169 0.000 1.195 153 Y CB 0.625 39.115 38.460 0.052 0.000 1.210 153 Y HN 0.252 nan 8.280 nan 0.000 0.483 154 H N 2.023 121.196 119.070 0.172 0.000 2.690 154 H HA 0.259 4.865 4.556 0.084 0.000 0.314 154 H C 0.395 175.786 175.328 0.106 0.000 1.069 154 H CA -0.106 56.010 56.048 0.112 0.000 1.436 154 H CB 1.405 31.233 29.762 0.109 0.000 1.462 154 H HN 0.952 nan 8.280 nan 0.000 0.511 155 A N 3.300 126.224 122.820 0.173 0.000 2.067 155 A HA -0.172 4.193 4.320 0.075 0.000 0.219 155 A C 1.833 179.478 177.584 0.102 0.000 1.158 155 A CA 1.367 53.469 52.037 0.107 0.000 0.661 155 A CB -0.131 18.901 19.000 0.055 0.000 0.801 155 A HN 0.875 nan 8.150 nan 0.000 0.452 156 D N -0.521 119.952 120.400 0.122 0.000 2.355 156 D HA 0.028 4.713 4.640 0.075 0.000 0.218 156 D C 0.110 176.484 176.300 0.123 0.000 1.004 156 D CA 0.219 54.282 54.000 0.104 0.000 0.880 156 D CB -0.257 40.598 40.800 0.092 0.000 0.911 156 D HN 0.160 nan 8.370 nan 0.000 0.528 157 V N 1.631 121.640 119.914 0.159 0.000 2.406 157 V HA 0.328 4.493 4.120 0.075 0.000 0.272 157 V C 1.564 177.731 176.094 0.123 0.000 1.043 157 V CA -0.150 62.240 62.300 0.150 0.000 0.915 157 V CB 0.990 32.914 31.823 0.168 0.000 0.988 157 V HN 0.195 nan 8.190 nan 0.000 0.466 158 A N 4.111 126.999 122.820 0.113 0.000 1.933 158 A HA -0.160 4.205 4.320 0.075 0.000 0.218 158 A C 1.781 179.438 177.584 0.120 0.000 1.175 158 A CA 1.785 53.881 52.037 0.098 0.000 0.628 158 A CB -0.308 18.742 19.000 0.084 0.000 0.814 158 A HN 0.910 nan 8.150 nan 0.000 0.444 159 Y N -1.017 119.277 120.300 -0.008 0.000 2.447 159 Y HA 0.202 4.796 4.550 0.074 0.000 0.286 159 Y C 0.755 176.521 175.900 -0.224 0.000 1.153 159 Y CA 0.517 58.550 58.100 -0.111 0.000 1.241 159 Y CB 0.172 38.447 38.460 -0.308 0.000 1.284 159 Y HN 0.362 nan 8.280 nan 0.000 0.520 160 H N 2.012 121.065 119.070 -0.028 0.000 3.220 160 H HA 0.187 4.788 4.556 0.075 0.000 0.225 160 H C -0.741 174.609 175.328 0.037 0.000 1.869 160 H CA -0.079 55.885 56.048 -0.140 0.000 1.428 160 H CB -0.966 28.468 29.762 -0.547 0.000 1.792 160 H HN 0.404 nan 8.280 nan 0.000 0.595 161 N N -0.806 117.954 118.700 0.100 0.000 3.002 161 N HA 0.045 4.831 4.740 0.075 0.000 0.331 161 N C 1.044 176.475 175.510 -0.131 0.000 1.384 161 N CA -0.955 52.187 53.050 0.154 0.000 0.780 161 N CB 0.349 38.895 38.487 0.099 0.000 1.492 161 N HN 0.119 nan 8.380 nan 0.000 0.608 162 N N 0.182 118.749 118.700 -0.221 0.000 2.272 162 N HA -0.149 4.636 4.740 0.075 0.000 0.185 162 N C 1.162 176.470 175.510 -0.337 0.000 1.014 162 N CA 1.241 53.990 53.050 -0.501 0.000 0.870 162 N CB -0.498 37.849 38.487 -0.234 0.000 0.975 162 N HN 0.663 nan 8.380 nan 0.000 0.433 163 I N 0.435 120.911 120.570 -0.157 0.000 2.252 163 I HA -0.228 3.987 4.170 0.075 0.000 0.245 163 I C 2.614 178.712 176.117 -0.032 0.000 1.102 163 I CA 1.401 62.648 61.300 -0.089 0.000 1.385 163 I CB -0.523 37.462 38.000 -0.026 0.000 1.064 163 I HN 0.201 nan 8.210 nan 0.000 0.414 164 H N 1.587 120.549 119.070 -0.180 0.000 2.357 164 H HA -0.078 4.521 4.556 0.073 0.000 0.301 164 H C 2.131 177.275 175.328 -0.305 0.000 1.082 164 H CA 1.690 57.499 56.048 -0.399 0.000 1.342 164 H CB -0.026 29.363 29.762 -0.622 0.000 1.389 164 H HN 0.252 nan 8.280 nan 0.000 0.511 165 A N 0.962 123.489 122.820 -0.488 0.000 1.902 165 A HA -0.028 4.338 4.320 0.075 0.000 0.217 165 A C 2.647 180.023 177.584 -0.348 0.000 1.181 165 A CA 1.733 53.478 52.037 -0.486 0.000 0.623 165 A CB -1.353 17.164 19.000 -0.805 0.000 0.818 165 A HN 0.631 nan 8.150 nan 0.000 0.443 166 A N -0.047 122.585 122.820 -0.313 0.000 1.902 166 A HA -0.194 4.171 4.320 0.075 0.000 0.217 166 A C 1.856 179.316 177.584 -0.207 0.000 1.181 166 A CA 2.189 54.096 52.037 -0.216 0.000 0.623 166 A CB -0.686 18.202 19.000 -0.187 0.000 0.818 166 A HN 0.545 nan 8.150 nan 0.000 0.443 167 D N -0.521 119.734 120.400 -0.242 0.000 2.097 167 D HA -0.119 4.566 4.640 0.075 0.000 0.195 167 D C 1.790 177.908 176.300 -0.304 0.000 0.989 167 D CA 1.580 55.425 54.000 -0.259 0.000 0.827 167 D CB -0.127 40.507 40.800 -0.276 0.000 0.966 167 D HN 0.131 nan 8.370 nan 0.000 0.456 168 V N -0.200 119.490 119.914 -0.374 0.000 2.343 168 V HA -0.193 3.973 4.120 0.075 0.000 0.247 168 V C 2.621 178.592 176.094 -0.206 0.000 1.051 168 V CA 1.167 63.264 62.300 -0.339 0.000 1.036 168 V CB -0.318 31.215 31.823 -0.482 0.000 0.654 168 V HN 0.149 nan 8.190 nan 0.000 0.451 169 V N -0.275 119.542 119.914 -0.162 0.000 2.255 169 V HA -0.313 3.853 4.120 0.075 0.000 0.247 169 V C 2.550 178.635 176.094 -0.015 0.000 1.051 169 V CA 2.385 64.647 62.300 -0.064 0.000 1.018 169 V CB -0.646 31.152 31.823 -0.041 0.000 0.641 169 V HN 0.561 nan 8.190 nan 0.000 0.445 170 Q N -0.142 119.626 119.800 -0.053 0.000 2.096 170 Q HA -0.192 4.193 4.340 0.075 0.000 0.204 170 Q C 2.398 178.422 176.000 0.040 0.000 0.982 170 Q CA 2.334 58.136 55.803 -0.000 0.000 0.850 170 Q CB -0.224 28.471 28.738 -0.071 0.000 0.901 170 Q HN 0.667 nan 8.270 nan 0.000 0.422 171 S N -0.042 115.608 115.700 -0.083 0.000 2.368 171 S HA -0.106 4.409 4.470 0.075 0.000 0.225 171 S C 1.989 176.694 174.600 0.175 0.000 1.030 171 S CA 1.627 59.797 58.200 -0.049 0.000 0.999 171 S CB -0.427 62.627 63.200 -0.244 0.000 0.844 171 S HN 0.459 nan 8.310 nan 0.000 0.459 172 T N 0.680 115.273 114.554 0.065 0.000 2.788 172 T HA -0.158 4.237 4.350 0.075 0.000 0.268 172 T C 1.715 176.486 174.700 0.118 0.000 1.044 172 T CA 1.767 63.900 62.100 0.054 0.000 1.139 172 T CB -0.430 68.431 68.868 -0.011 0.000 0.867 172 T HN 0.594 nan 8.240 nan 0.000 0.454 173 H N 0.784 119.886 119.070 0.054 0.000 2.353 173 H HA -0.018 4.583 4.556 0.076 0.000 0.300 173 H C 1.987 177.381 175.328 0.110 0.000 1.090 173 H CA 1.462 57.550 56.048 0.067 0.000 1.327 173 H CB -0.548 29.245 29.762 0.052 0.000 1.383 173 H HN 0.143 nan 8.280 nan 0.000 0.508 174 V N 0.613 120.565 119.914 0.062 0.000 2.270 174 V HA -0.223 3.942 4.120 0.075 0.000 0.245 174 V C 2.729 178.876 176.094 0.087 0.000 1.043 174 V CA 1.778 64.120 62.300 0.068 0.000 1.014 174 V CB -0.654 31.392 31.823 0.370 0.000 0.645 174 V HN 0.411 nan 8.190 nan 0.000 0.447 175 L N -0.675 120.653 121.223 0.176 0.000 2.079 175 L HA -0.224 4.162 4.340 0.075 0.000 0.210 175 L C 2.366 179.338 176.870 0.170 0.000 1.081 175 L CA 1.476 56.412 54.840 0.160 0.000 0.752 175 L CB -0.548 41.560 42.059 0.082 0.000 0.896 175 L HN 0.315 nan 8.230 nan 0.000 0.433 176 L N -1.038 120.246 121.223 0.102 0.000 2.275 176 L HA -0.135 4.250 4.340 0.075 0.000 0.215 176 L C 2.205 179.130 176.870 0.092 0.000 1.119 176 L CA 0.733 55.644 54.840 0.118 0.000 0.790 176 L CB -0.182 41.918 42.059 0.069 0.000 0.919 176 L HN 0.171 nan 8.230 nan 0.000 0.443 177 S N -2.043 113.662 115.700 0.008 0.000 2.575 177 S HA -0.014 4.501 4.470 0.075 0.000 0.215 177 S C 0.949 175.558 174.600 0.016 0.000 0.966 177 S CA -0.023 58.167 58.200 -0.017 0.000 0.911 177 S CB -0.088 63.045 63.200 -0.111 0.000 0.780 177 S HN 0.316 nan 8.310 nan 0.000 0.514 178 T N 3.575 118.162 114.554 0.055 0.000 2.933 178 T HA 0.051 4.446 4.350 0.075 0.000 0.306 178 T C -1.624 173.085 174.700 0.015 0.000 1.045 178 T CA -1.186 60.940 62.100 0.043 0.000 1.143 178 T CB 0.620 69.545 68.868 0.096 0.000 1.003 178 T HN 0.015 nan 8.240 nan 0.000 0.540 179 P HA -0.142 nan 4.420 nan 0.000 0.216 179 P C 1.227 178.505 177.300 -0.037 0.000 1.157 179 P CA 1.506 64.591 63.100 -0.026 0.000 0.880 179 P CB -0.032 31.646 31.700 -0.038 0.000 0.791 180 A N -1.500 121.289 122.820 -0.052 0.000 2.186 180 A HA -0.112 4.253 4.320 0.075 0.000 0.219 180 A C 1.805 179.341 177.584 -0.080 0.000 1.159 180 A CA 1.271 53.262 52.037 -0.077 0.000 0.680 180 A CB -1.324 17.609 19.000 -0.111 0.000 0.787 180 A HN 0.206 nan 8.150 nan 0.000 0.467 181 L N -0.820 120.379 121.223 -0.040 0.000 2.959 181 L HA 0.190 4.575 4.340 0.075 0.000 0.259 181 L C 0.581 177.430 176.870 -0.035 0.000 1.185 181 L CA -0.315 54.502 54.840 -0.038 0.000 0.998 181 L CB 0.215 42.327 42.059 0.088 0.000 1.337 181 L HN 0.385 nan 8.230 nan 0.000 0.555 182 E N 1.336 121.517 120.200 -0.032 0.000 2.465 182 E HA 0.106 4.502 4.350 0.075 0.000 0.260 182 E C 1.175 177.748 176.600 -0.044 0.000 0.980 182 E CA 0.789 57.176 56.400 -0.021 0.000 0.927 182 E CB 0.565 30.253 29.700 -0.021 0.000 0.934 182 E HN 0.312 nan 8.360 nan 0.000 0.459 183 A N 2.806 125.612 122.820 -0.022 0.000 3.132 183 A HA -0.249 4.116 4.320 0.075 0.000 0.266 183 A C 1.212 178.746 177.584 -0.083 0.000 1.216 183 A CA 1.225 53.243 52.037 -0.032 0.000 0.985 183 A CB -2.099 16.881 19.000 -0.034 0.000 1.102 183 A HN 0.485 nan 8.150 nan 0.000 0.833 184 V N -1.670 118.143 119.914 -0.169 0.000 2.323 184 V HA 0.023 4.188 4.120 0.075 0.000 0.244 184 V C 1.305 177.144 176.094 -0.425 0.000 1.041 184 V CA 1.947 64.021 62.300 -0.376 0.000 1.025 184 V CB -0.500 30.936 31.823 -0.645 0.000 0.656 184 V HN 0.526 nan 8.190 nan 0.000 0.451 185 F N 0.903 120.863 119.950 0.016 0.000 2.399 185 F HA 0.462 5.036 4.527 0.077 0.000 0.334 185 F C 1.040 176.862 175.800 0.036 0.000 1.097 185 F CA -1.021 56.996 58.000 0.027 0.000 1.076 185 F CB 0.697 39.718 39.000 0.035 0.000 1.162 185 F HN 0.007 nan 8.300 nan 0.000 0.495 186 T N -1.974 112.734 114.554 0.257 0.000 2.754 186 T HA 0.103 4.498 4.350 0.075 0.000 0.286 186 T C 0.857 175.670 174.700 0.188 0.000 0.997 186 T CA -0.686 61.518 62.100 0.172 0.000 0.982 186 T CB 0.735 69.694 68.868 0.153 0.000 1.027 186 T HN 0.513 nan 8.240 nan 0.000 0.529 187 D N -0.185 120.318 120.400 0.172 0.000 2.144 187 D HA -0.074 4.611 4.640 0.075 0.000 0.199 187 D C 1.952 178.469 176.300 0.361 0.000 0.984 187 D CA 0.726 54.861 54.000 0.224 0.000 0.834 187 D CB -0.220 40.651 40.800 0.118 0.000 0.955 187 D HN 0.378 nan 8.370 nan 0.000 0.465 188 L N 1.529 122.975 121.223 0.372 0.000 2.017 188 L HA -0.168 4.217 4.340 0.075 0.000 0.208 188 L C 1.974 178.877 176.870 0.055 0.000 1.073 188 L CA 1.762 56.714 54.840 0.188 0.000 0.745 188 L CB -0.410 41.737 42.059 0.146 0.000 0.894 188 L HN -0.049 nan 8.230 nan 0.000 0.432 189 E N -0.634 119.625 120.200 0.099 0.000 2.106 189 E HA -0.204 4.192 4.350 0.075 0.000 0.192 189 E C 2.268 178.852 176.600 -0.027 0.000 0.984 189 E CA 1.458 57.881 56.400 0.038 0.000 0.806 189 E CB -0.180 29.584 29.700 0.105 0.000 0.750 189 E HN 0.552 nan 8.360 nan 0.000 0.458 190 I N 0.716 121.309 120.570 0.039 0.000 2.252 190 I HA -0.235 3.981 4.170 0.075 0.000 0.245 190 I C 2.407 178.529 176.117 0.009 0.000 1.102 190 I CA 0.508 61.820 61.300 0.020 0.000 1.385 190 I CB -0.115 37.933 38.000 0.080 0.000 1.064 190 I HN 0.146 nan 8.210 nan 0.000 0.414 191 L N 1.230 122.461 121.223 0.013 0.000 2.046 191 L HA -0.141 4.244 4.340 0.075 0.000 0.208 191 L C 2.531 179.438 176.870 0.062 0.000 1.077 191 L CA 2.098 56.928 54.840 -0.018 0.000 0.747 191 L CB -0.754 41.212 42.059 -0.155 0.000 0.896 191 L HN 0.176 nan 8.230 nan 0.000 0.432 192 A N -0.349 122.476 122.820 0.008 0.000 1.877 192 A HA -0.094 4.271 4.320 0.075 0.000 0.216 192 A C 2.477 180.120 177.584 0.100 0.000 1.186 192 A CA 1.892 53.965 52.037 0.061 0.000 0.620 192 A CB -1.276 17.731 19.000 0.012 0.000 0.822 192 A HN 0.579 nan 8.150 nan 0.000 0.443 193 A N -0.074 122.754 122.820 0.014 0.000 1.908 193 A HA -0.111 4.255 4.320 0.075 0.000 0.218 193 A C 2.137 179.746 177.584 0.042 0.000 1.181 193 A CA 1.657 53.684 52.037 -0.017 0.000 0.627 193 A CB -0.614 18.322 19.000 -0.107 0.000 0.818 193 A HN 0.522 nan 8.150 nan 0.000 0.445 194 I N -2.254 118.371 120.570 0.093 0.000 2.286 194 I HA -0.158 4.057 4.170 0.075 0.000 0.245 194 I C 2.370 178.628 176.117 0.236 0.000 1.104 194 I CA 1.348 62.736 61.300 0.148 0.000 1.397 194 I CB -0.395 37.697 38.000 0.154 0.000 1.072 194 I HN 0.417 nan 8.210 nan 0.000 0.417 195 F N 2.161 122.209 119.950 0.164 0.000 2.134 195 F HA -0.182 4.390 4.527 0.075 0.000 0.299 195 F C 2.510 178.375 175.800 0.108 0.000 1.097 195 F CA 1.349 59.466 58.000 0.195 0.000 1.264 195 F CB -0.360 38.790 39.000 0.250 0.000 1.001 195 F HN -0.014 nan 8.300 nan 0.000 0.479 196 A N -0.527 122.355 122.820 0.104 0.000 1.908 196 A HA -0.188 4.177 4.320 0.075 0.000 0.218 196 A C 2.372 179.935 177.584 -0.035 0.000 1.181 196 A CA 2.121 54.150 52.037 -0.012 0.000 0.627 196 A CB -1.302 17.736 19.000 0.062 0.000 0.818 196 A HN 0.436 nan 8.150 nan 0.000 0.445 197 S N -0.276 115.411 115.700 -0.022 0.000 2.382 197 S HA -0.026 4.490 4.470 0.075 0.000 0.228 197 S C 2.270 176.891 174.600 0.036 0.000 1.027 197 S CA 1.138 59.307 58.200 -0.051 0.000 0.991 197 S CB -0.419 62.735 63.200 -0.078 0.000 0.823 197 S HN 0.802 nan 8.310 nan 0.000 0.469 198 A N 1.771 124.576 122.820 -0.024 0.000 1.898 198 A HA -0.002 4.363 4.320 0.075 0.000 0.216 198 A C 2.085 179.653 177.584 -0.026 0.000 1.181 198 A CA 1.416 53.429 52.037 -0.040 0.000 0.620 198 A CB -0.651 18.332 19.000 -0.028 0.000 0.819 198 A HN 0.679 nan 8.150 nan 0.000 0.442 199 I N -3.134 117.318 120.570 -0.197 0.000 3.728 199 I HA 0.013 4.228 4.170 0.075 0.000 0.307 199 I C 2.019 178.058 176.117 -0.131 0.000 1.276 199 I CA 0.889 62.064 61.300 -0.209 0.000 1.285 199 I CB -0.625 37.076 38.000 -0.500 0.000 1.038 199 I HN 0.508 nan 8.210 nan 0.000 0.445 200 H N 1.208 120.207 119.070 -0.119 0.000 2.496 200 H HA -0.200 4.404 4.556 0.081 0.000 0.296 200 H C 0.134 175.312 175.328 -0.250 0.000 1.107 200 H CA 1.867 57.862 56.048 -0.088 0.000 1.263 200 H CB -0.249 29.489 29.762 -0.040 0.000 1.369 200 H HN 0.437 nan 8.280 nan 0.000 0.541 201 D N 0.848 120.710 120.400 -0.897 0.000 2.582 201 D HA 0.128 4.813 4.640 0.075 0.000 0.246 201 D C -0.168 175.641 176.300 -0.818 0.000 1.334 201 D CA -0.286 53.072 54.000 -1.071 0.000 0.805 201 D CB 0.781 41.301 40.800 -0.467 0.000 1.087 201 D HN 0.114 nan 8.370 nan 0.000 0.499 202 V N 1.433 120.836 119.914 -0.851 0.000 2.673 202 V HA -0.021 4.145 4.120 0.075 0.000 0.303 202 V C 0.721 176.553 176.094 -0.436 0.000 1.046 202 V CA 0.838 62.463 62.300 -1.125 0.000 1.126 202 V CB 0.810 32.214 31.823 -0.698 0.000 0.934 202 V HN 0.360 nan 8.190 nan 0.000 0.487 203 D N 2.956 123.137 120.400 -0.365 0.000 2.945 203 D HA -0.219 4.466 4.640 0.075 0.000 0.225 203 D C 0.139 176.395 176.300 -0.074 0.000 1.158 203 D CA 1.234 55.234 54.000 -0.000 0.000 0.805 203 D CB -1.471 39.410 40.800 0.135 0.000 1.098 203 D HN 0.866 nan 8.370 nan 0.000 0.426 204 H N 0.093 119.005 119.070 -0.264 0.000 2.929 204 H HA 0.143 4.744 4.556 0.074 0.000 0.317 204 H C -1.414 173.691 175.328 -0.371 0.000 1.031 204 H CA -0.428 55.548 56.048 -0.121 0.000 1.466 204 H CB 1.309 31.033 29.762 -0.063 0.000 1.482 204 H HN 0.132 nan 8.280 nan 0.000 0.561 205 P HA 0.035 nan 4.420 nan 0.000 0.236 205 P C 0.656 178.027 177.300 0.119 0.000 1.177 205 P CA 1.347 64.445 63.100 -0.004 0.000 0.773 205 P CB 0.572 32.270 31.700 -0.003 0.000 0.878 206 G N -0.417 108.602 108.800 0.366 0.000 2.141 206 G HA2 -0.147 3.859 3.960 0.075 0.000 0.231 206 G HA3 -0.147 3.859 3.960 0.075 0.000 0.231 206 G C 0.015 174.981 174.900 0.110 0.000 0.984 206 G CA 0.029 45.283 45.100 0.257 0.000 0.660 206 G HN 0.588 nan 8.290 nan 0.000 0.525 207 V N -1.981 117.950 119.914 0.028 0.000 3.078 207 V HA 0.952 5.117 4.120 0.075 0.000 0.311 207 V C 0.578 176.625 176.094 -0.078 0.000 1.138 207 V CA -0.126 62.071 62.300 -0.173 0.000 1.007 207 V CB 1.483 32.977 31.823 -0.548 0.000 1.045 207 V HN 1.366 nan 8.190 nan 0.000 0.432 208 S N 1.593 117.248 115.700 -0.075 0.000 2.608 208 S HA 0.246 4.761 4.470 0.075 0.000 0.261 208 S C 0.796 175.402 174.600 0.010 0.000 1.314 208 S CA -0.046 58.136 58.200 -0.030 0.000 0.992 208 S CB 0.300 63.469 63.200 -0.053 0.000 0.935 208 S HN 0.821 nan 8.310 nan 0.000 0.564 209 N N 0.778 119.474 118.700 -0.007 0.000 2.120 209 N HA -0.166 4.619 4.740 0.075 0.000 0.188 209 N C 1.850 177.379 175.510 0.032 0.000 1.024 209 N CA 1.497 54.545 53.050 -0.003 0.000 0.852 209 N CB -0.647 37.834 38.487 -0.009 0.000 1.003 209 N HN 0.840 nan 8.380 nan 0.000 0.424 210 Q N -0.259 119.563 119.800 0.037 0.000 2.096 210 Q HA -0.183 4.203 4.340 0.075 0.000 0.204 210 Q C 1.963 178.000 176.000 0.062 0.000 0.982 210 Q CA 1.301 57.126 55.803 0.037 0.000 0.850 210 Q CB -0.231 28.524 28.738 0.028 0.000 0.901 210 Q HN 0.334 nan 8.270 nan 0.000 0.422 211 F N 0.747 120.667 119.950 -0.050 0.000 2.134 211 F HA -0.161 4.407 4.527 0.070 0.000 0.299 211 F C 1.759 177.537 175.800 -0.037 0.000 1.097 211 F CA 1.297 59.272 58.000 -0.042 0.000 1.264 211 F CB -0.081 38.892 39.000 -0.045 0.000 1.001 211 F HN 0.055 nan 8.300 nan 0.000 0.479 212 L N -0.201 121.140 121.223 0.198 0.000 2.141 212 L HA -0.209 4.176 4.340 0.075 0.000 0.209 212 L C 2.328 179.188 176.870 -0.016 0.000 1.094 212 L CA 1.078 55.970 54.840 0.087 0.000 0.763 212 L CB -0.627 41.467 42.059 0.058 0.000 0.908 212 L HN 0.215 nan 8.230 nan 0.000 0.437 213 I N -0.281 120.277 120.570 -0.020 0.000 2.333 213 I HA -0.186 4.029 4.170 0.075 0.000 0.246 213 I C 1.845 177.918 176.117 -0.073 0.000 1.106 213 I CA 0.828 62.106 61.300 -0.035 0.000 1.411 213 I CB -0.336 37.654 38.000 -0.017 0.000 1.082 213 I HN 0.284 nan 8.210 nan 0.000 0.420 214 N N 0.564 119.197 118.700 -0.112 0.000 2.520 214 N HA -0.090 4.695 4.740 0.075 0.000 0.185 214 N C 1.413 176.807 175.510 -0.194 0.000 1.068 214 N CA 1.494 54.457 53.050 -0.146 0.000 0.911 214 N CB -0.268 38.122 38.487 -0.162 0.000 0.961 214 N HN 0.457 nan 8.380 nan 0.000 0.446 215 T N -2.888 111.528 114.554 -0.230 0.000 3.129 215 T HA 0.162 4.557 4.350 0.075 0.000 0.267 215 T C 0.189 174.817 174.700 -0.119 0.000 1.018 215 T CA -0.540 61.430 62.100 -0.216 0.000 0.903 215 T CB -0.024 68.651 68.868 -0.321 0.000 1.067 215 T HN -0.067 nan 8.240 nan 0.000 0.549 216 N N 2.304 120.949 118.700 -0.092 0.000 2.716 216 N HA -0.162 4.623 4.740 0.075 0.000 0.250 216 N C 0.141 175.621 175.510 -0.050 0.000 1.033 216 N CA 1.158 54.172 53.050 -0.060 0.000 0.727 216 N CB -1.825 36.630 38.487 -0.053 0.000 0.950 216 N HN 0.938 nan 8.380 nan 0.000 0.541 217 S N -0.929 114.743 115.700 -0.047 0.000 2.568 217 S HA 0.027 4.542 4.470 0.075 0.000 0.282 217 S C 1.380 175.956 174.600 -0.040 0.000 1.338 217 S CA 0.097 58.278 58.200 -0.031 0.000 1.045 217 S CB 1.809 65.002 63.200 -0.011 0.000 0.873 217 S HN 0.412 nan 8.310 nan 0.000 0.516 218 E N 1.179 121.353 120.200 -0.043 0.000 2.171 218 E HA -0.208 4.187 4.350 0.075 0.000 0.197 218 E C 1.618 178.167 176.600 -0.084 0.000 0.997 218 E CA 1.143 57.508 56.400 -0.059 0.000 0.810 218 E CB -0.165 29.502 29.700 -0.055 0.000 0.738 218 E HN 0.698 nan 8.360 nan 0.000 0.467 219 L N 0.863 122.036 121.223 -0.083 0.000 2.017 219 L HA -0.107 4.278 4.340 0.075 0.000 0.208 219 L C 2.386 179.248 176.870 -0.014 0.000 1.073 219 L CA 2.173 56.962 54.840 -0.085 0.000 0.745 219 L CB -0.965 41.023 42.059 -0.118 0.000 0.894 219 L HN 0.232 nan 8.230 nan 0.000 0.432 220 A N -1.302 121.513 122.820 -0.008 0.000 1.933 220 A HA -0.154 4.211 4.320 0.075 0.000 0.218 220 A C 2.079 179.662 177.584 -0.002 0.000 1.175 220 A CA 1.592 53.639 52.037 0.017 0.000 0.628 220 A CB -0.643 18.356 19.000 -0.003 0.000 0.814 220 A HN 0.376 nan 8.150 nan 0.000 0.444 221 L N -1.663 119.536 121.223 -0.041 0.000 2.056 221 L HA -0.074 4.311 4.340 0.075 0.000 0.207 221 L C 2.521 179.334 176.870 -0.095 0.000 1.078 221 L CA 2.135 56.942 54.840 -0.055 0.000 0.749 221 L CB -0.894 41.130 42.059 -0.059 0.000 0.901 221 L HN 0.480 nan 8.230 nan 0.000 0.433 222 M N -1.640 117.855 119.600 -0.175 0.000 2.175 222 M HA -0.180 4.345 4.480 0.075 0.000 0.264 222 M C 1.050 177.105 176.300 -0.409 0.000 1.063 222 M CA 1.720 56.816 55.300 -0.340 0.000 1.119 222 M CB -0.281 32.006 32.600 -0.522 0.000 1.377 222 M HN 0.182 nan 8.290 nan 0.000 0.415 223 Y N 0.770 121.057 120.300 -0.022 0.000 2.625 223 Y HA 0.345 4.935 4.550 0.066 0.000 0.285 223 Y C 0.319 176.211 175.900 -0.013 0.000 1.168 223 Y CA -0.912 57.180 58.100 -0.013 0.000 1.250 223 Y CB -0.972 37.477 38.460 -0.017 0.000 1.130 223 Y HN 0.293 nan 8.280 nan 0.000 0.526 224 N N 1.420 120.166 118.700 0.077 0.000 2.708 224 N HA -0.262 4.523 4.740 0.075 0.000 0.251 224 N C -0.556 174.986 175.510 0.054 0.000 1.017 224 N CA 1.446 54.525 53.050 0.049 0.000 0.742 224 N CB -0.905 37.609 38.487 0.045 0.000 0.943 224 N HN 0.522 nan 8.380 nan 0.000 0.539 225 D N -2.526 117.909 120.400 0.058 0.000 3.039 225 D HA -0.166 4.520 4.640 0.075 0.000 0.222 225 D C -0.709 175.615 176.300 0.039 0.000 1.179 225 D CA 1.435 55.459 54.000 0.040 0.000 0.880 225 D CB -1.510 39.301 40.800 0.019 0.000 1.115 225 D HN 0.473 nan 8.370 nan 0.000 0.416 226 S N -0.217 115.516 115.700 0.055 0.000 2.498 226 S HA 0.414 4.929 4.470 0.075 0.000 0.324 226 S C 0.373 174.973 174.600 -0.000 0.000 1.071 226 S CA -0.475 57.744 58.200 0.032 0.000 1.113 226 S CB 1.975 65.198 63.200 0.039 0.000 0.976 226 S HN 0.169 nan 8.310 nan 0.000 0.462 227 S N 1.423 117.113 115.700 -0.016 0.000 3.550 227 S HA -0.136 4.380 4.470 0.075 0.000 0.372 227 S C 1.364 175.888 174.600 -0.128 0.000 0.966 227 S CA 0.373 58.541 58.200 -0.053 0.000 1.229 227 S CB -1.645 61.524 63.200 -0.051 0.000 0.917 227 S HN 0.633 nan 8.310 nan 0.000 0.496 228 V N 0.794 120.658 119.914 -0.083 0.000 2.219 228 V HA -0.278 3.887 4.120 0.075 0.000 0.248 228 V C 2.293 178.263 176.094 -0.207 0.000 1.053 228 V CA 2.568 64.820 62.300 -0.080 0.000 1.009 228 V CB -0.558 31.262 31.823 -0.005 0.000 0.636 228 V HN 0.693 nan 8.190 nan 0.000 0.445 229 L N -0.435 120.645 121.223 -0.240 0.000 2.012 229 L HA -0.230 4.155 4.340 0.075 0.000 0.210 229 L C 2.654 179.064 176.870 -0.767 0.000 1.073 229 L CA 1.779 56.329 54.840 -0.482 0.000 0.748 229 L CB -0.718 41.102 42.059 -0.399 0.000 0.891 229 L HN 0.330 nan 8.230 nan 0.000 0.431 230 E N -0.036 119.954 120.200 -0.350 0.000 2.077 230 E HA -0.180 4.215 4.350 0.075 0.000 0.193 230 E C 2.018 178.498 176.600 -0.200 0.000 0.989 230 E CA 0.981 57.302 56.400 -0.132 0.000 0.800 230 E CB -0.313 29.400 29.700 0.021 0.000 0.746 230 E HN 0.347 nan 8.360 nan 0.000 0.452 231 N N -0.046 118.439 118.700 -0.359 0.000 2.120 231 N HA -0.187 4.599 4.740 0.075 0.000 0.188 231 N C 1.813 177.061 175.510 -0.436 0.000 1.024 231 N CA 1.293 54.025 53.050 -0.530 0.000 0.852 231 N CB -0.262 37.506 38.487 -1.198 0.000 1.003 231 N HN 0.263 nan 8.380 nan 0.000 0.424 232 H N 0.834 119.588 119.070 -0.528 0.000 2.357 232 H HA -0.043 4.540 4.556 0.044 0.000 0.301 232 H C 1.786 177.058 175.328 -0.093 0.000 1.082 232 H CA 1.695 57.633 56.048 -0.183 0.000 1.342 232 H CB -0.178 29.497 29.762 -0.145 0.000 1.389 232 H HN 0.290 nan 8.280 nan 0.000 0.511 233 H N -0.060 118.914 119.070 -0.161 0.000 2.352 233 H HA -0.114 4.484 4.556 0.069 0.000 0.299 233 H C 2.606 177.836 175.328 -0.164 0.000 1.097 233 H CA 1.485 57.402 56.048 -0.219 0.000 1.311 233 H CB -0.547 29.136 29.762 -0.132 0.000 1.377 233 H HN 0.353 nan 8.280 nan 0.000 0.504 234 L N 0.052 121.312 121.223 0.061 0.000 2.027 234 L HA -0.119 4.267 4.340 0.075 0.000 0.206 234 L C 2.869 179.889 176.870 0.250 0.000 1.074 234 L CA 1.005 55.928 54.840 0.137 0.000 0.745 234 L CB -0.479 41.716 42.059 0.227 0.000 0.898 234 L HN 0.222 nan 8.230 nan 0.000 0.433 235 A N -0.497 122.435 122.820 0.188 0.000 1.883 235 A HA -0.168 4.197 4.320 0.075 0.000 0.217 235 A C 2.319 179.995 177.584 0.153 0.000 1.186 235 A CA 1.969 54.147 52.037 0.235 0.000 0.624 235 A CB -0.884 18.280 19.000 0.275 0.000 0.822 235 A HN 0.195 nan 8.150 nan 0.000 0.444 236 V N -0.092 119.804 119.914 -0.030 0.000 2.270 236 V HA -0.167 3.998 4.120 0.075 0.000 0.245 236 V C 2.870 178.942 176.094 -0.037 0.000 1.043 236 V CA 1.964 64.204 62.300 -0.100 0.000 1.014 236 V CB -1.569 30.080 31.823 -0.291 0.000 0.645 236 V HN 0.615 nan 8.190 nan 0.000 0.447 237 G N -0.605 108.157 108.800 -0.063 0.000 2.469 237 G HA2 -0.282 3.723 3.960 0.075 0.000 0.219 237 G HA3 -0.282 3.723 3.960 0.075 0.000 0.219 237 G C 1.457 176.440 174.900 0.137 0.000 1.150 237 G CA 1.149 46.216 45.100 -0.055 0.000 0.763 237 G HN 0.457 nan 8.290 nan 0.000 0.561 238 F N 0.823 120.925 119.950 0.253 0.000 2.206 238 F HA 0.154 4.724 4.527 0.072 0.000 0.298 238 F C 2.489 178.394 175.800 0.174 0.000 1.090 238 F CA 1.268 59.422 58.000 0.257 0.000 1.323 238 F CB -0.194 38.919 39.000 0.189 0.000 1.028 238 F HN 0.045 nan 8.300 nan 0.000 0.492 239 K N 1.092 121.670 120.400 0.297 0.000 2.057 239 K HA -0.113 4.252 4.320 0.075 0.000 0.207 239 K C 1.809 178.494 176.600 0.142 0.000 1.049 239 K CA 1.422 57.815 56.287 0.178 0.000 0.931 239 K CB -0.722 31.845 32.500 0.111 0.000 0.714 239 K HN 0.263 nan 8.250 nan 0.000 0.440 240 L N 0.546 121.849 121.223 0.134 0.000 2.353 240 L HA -0.122 4.263 4.340 0.075 0.000 0.220 240 L C 1.966 179.006 176.870 0.284 0.000 1.133 240 L CA 0.595 55.512 54.840 0.128 0.000 0.798 240 L CB -0.401 41.669 42.059 0.019 0.000 0.922 240 L HN 0.170 nan 8.230 nan 0.000 0.445 241 L N -0.734 120.667 121.223 0.297 0.000 2.353 241 L HA -0.209 4.177 4.340 0.075 0.000 0.220 241 L C 2.247 179.185 176.870 0.113 0.000 1.133 241 L CA 1.005 55.935 54.840 0.150 0.000 0.798 241 L CB -0.343 41.765 42.059 0.082 0.000 0.922 241 L HN 0.366 nan 8.230 nan 0.000 0.445 242 Q N -0.608 119.264 119.800 0.119 0.000 2.425 242 Q HA 0.038 4.423 4.340 0.075 0.000 0.204 242 Q C 0.304 176.348 176.000 0.073 0.000 0.933 242 Q CA 0.032 55.886 55.803 0.084 0.000 0.939 242 Q CB 0.338 29.123 28.738 0.079 0.000 1.044 242 Q HN 0.505 nan 8.270 nan 0.000 0.513 243 E N 1.246 121.497 120.200 0.085 0.000 2.410 243 E HA -0.014 4.381 4.350 0.075 0.000 0.255 243 E C -0.219 176.419 176.600 0.064 0.000 1.194 243 E CA -0.261 56.181 56.400 0.070 0.000 0.955 243 E CB 0.450 30.192 29.700 0.070 0.000 0.988 243 E HN -0.024 nan 8.360 nan 0.000 0.461 244 E N 1.687 121.918 120.200 0.051 0.000 2.585 244 E HA -0.183 4.213 4.350 0.075 0.000 0.252 244 E C -0.070 176.556 176.600 0.044 0.000 0.981 244 E CA 0.720 57.145 56.400 0.042 0.000 0.943 244 E CB -0.400 29.320 29.700 0.034 0.000 0.923 244 E HN 0.618 nan 8.360 nan 0.000 0.486 245 N N 3.057 121.779 118.700 0.037 0.000 2.721 245 N HA -0.275 4.511 4.740 0.075 0.000 0.249 245 N C -0.506 175.031 175.510 0.045 0.000 1.072 245 N CA 0.495 53.564 53.050 0.032 0.000 0.710 245 N CB -1.102 37.401 38.487 0.026 0.000 0.993 245 N HN 0.503 nan 8.380 nan 0.000 0.547 246 C N -0.622 118.715 119.300 0.062 0.000 3.183 246 C HA 0.147 4.652 4.460 0.075 0.000 0.285 246 C C 0.716 175.700 174.990 -0.010 0.000 1.313 246 C CA -0.371 58.717 59.018 0.117 0.000 1.711 246 C CB -0.418 27.463 27.740 0.236 0.000 2.135 246 C HN 0.442 nan 8.230 nan 0.000 0.651 247 D N 2.237 122.607 120.400 -0.051 0.000 2.545 247 D HA 0.098 4.783 4.640 0.075 0.000 0.227 247 D C 1.419 177.578 176.300 -0.235 0.000 1.150 247 D CA -0.156 53.764 54.000 -0.133 0.000 1.046 247 D CB -0.247 40.532 40.800 -0.035 0.000 1.098 247 D HN 0.609 nan 8.370 nan 0.000 0.502 248 I N -1.562 118.707 120.570 -0.502 0.000 2.850 248 I HA -0.104 4.111 4.170 0.075 0.000 0.266 248 I C 0.404 176.222 176.117 -0.498 0.000 1.257 248 I CA 0.779 61.751 61.300 -0.547 0.000 1.465 248 I CB -0.373 37.162 38.000 -0.774 0.000 1.091 248 I HN 0.006 nan 8.210 nan 0.000 0.467 249 F N 2.064 121.915 119.950 -0.164 0.000 2.641 249 F HA 0.176 4.747 4.527 0.074 0.000 0.302 249 F C 2.334 178.095 175.800 -0.065 0.000 1.098 249 F CA -0.539 57.377 58.000 -0.139 0.000 1.318 249 F CB -0.678 38.199 39.000 -0.206 0.000 1.035 249 F HN 0.229 nan 8.300 nan 0.000 0.551 250 Q N -0.027 119.818 119.800 0.074 0.000 2.197 250 Q HA -0.209 4.176 4.340 0.075 0.000 0.207 250 Q C 0.706 176.752 176.000 0.075 0.000 0.984 250 Q CA 1.816 57.656 55.803 0.062 0.000 0.869 250 Q CB -0.422 28.335 28.738 0.031 0.000 0.906 250 Q HN 0.238 nan 8.270 nan 0.000 0.426 251 N N 0.009 118.769 118.700 0.100 0.000 2.270 251 N HA 0.161 4.946 4.740 0.075 0.000 0.198 251 N C -0.697 174.890 175.510 0.128 0.000 1.117 251 N CA 0.022 53.135 53.050 0.104 0.000 0.845 251 N CB 0.371 38.922 38.487 0.107 0.000 0.980 251 N HN 0.143 nan 8.380 nan 0.000 0.486 252 L N 1.250 122.552 121.223 0.131 0.000 2.371 252 L HA 0.155 4.540 4.340 0.075 0.000 0.272 252 L C 1.335 178.242 176.870 0.062 0.000 1.124 252 L CA -0.129 54.778 54.840 0.112 0.000 0.816 252 L CB 0.807 42.888 42.059 0.037 0.000 1.129 252 L HN 0.088 nan 8.230 nan 0.000 0.448 253 T N -0.669 113.920 114.554 0.058 0.000 2.748 253 T HA 0.089 4.485 4.350 0.075 0.000 0.304 253 T C 1.165 175.868 174.700 0.005 0.000 1.041 253 T CA -0.357 61.762 62.100 0.032 0.000 1.033 253 T CB 0.627 69.515 68.868 0.033 0.000 0.995 253 T HN 0.534 nan 8.240 nan 0.000 0.536 254 K N 0.861 121.260 120.400 -0.002 0.000 2.063 254 K HA -0.122 4.243 4.320 0.075 0.000 0.208 254 K C 2.147 178.728 176.600 -0.032 0.000 1.048 254 K CA 1.740 58.016 56.287 -0.019 0.000 0.928 254 K CB -0.539 31.952 32.500 -0.016 0.000 0.713 254 K HN 0.618 nan 8.250 nan 0.000 0.442 255 K N 0.771 121.159 120.400 -0.020 0.000 2.097 255 K HA -0.096 4.269 4.320 0.075 0.000 0.206 255 K C 2.038 178.618 176.600 -0.034 0.000 1.049 255 K CA 1.722 57.994 56.287 -0.025 0.000 0.933 255 K CB -0.137 32.358 32.500 -0.009 0.000 0.717 255 K HN 0.388 nan 8.250 nan 0.000 0.442 256 Q N -0.415 119.370 119.800 -0.025 0.000 2.079 256 Q HA -0.063 4.322 4.340 0.075 0.000 0.200 256 Q C 2.219 178.142 176.000 -0.128 0.000 0.974 256 Q CA 1.395 57.170 55.803 -0.046 0.000 0.840 256 Q CB -0.083 28.654 28.738 -0.002 0.000 0.898 256 Q HN 0.243 nan 8.270 nan 0.000 0.430 257 R N 0.468 120.890 120.500 -0.130 0.000 2.081 257 R HA -0.150 4.235 4.340 0.075 0.000 0.235 257 R C 2.282 178.482 176.300 -0.166 0.000 1.131 257 R CA 1.352 57.340 56.100 -0.187 0.000 0.960 257 R CB -0.085 30.143 30.300 -0.120 0.000 0.856 257 R HN 0.362 nan 8.270 nan 0.000 0.436 258 Q N -0.407 119.322 119.800 -0.117 0.000 2.079 258 Q HA -0.112 4.273 4.340 0.075 0.000 0.200 258 Q C 2.228 178.166 176.000 -0.103 0.000 0.974 258 Q CA 1.448 57.185 55.803 -0.110 0.000 0.840 258 Q CB -0.053 28.632 28.738 -0.088 0.000 0.898 258 Q HN 0.192 nan 8.270 nan 0.000 0.430 259 S N 0.851 116.497 115.700 -0.089 0.000 2.348 259 S HA -0.152 4.364 4.470 0.075 0.000 0.221 259 S C 1.922 176.495 174.600 -0.045 0.000 1.033 259 S CA 0.996 59.160 58.200 -0.060 0.000 1.010 259 S CB -0.256 62.928 63.200 -0.028 0.000 0.891 259 S HN 0.328 nan 8.310 nan 0.000 0.442 260 L N 2.102 123.256 121.223 -0.115 0.000 2.012 260 L HA -0.078 4.307 4.340 0.075 0.000 0.210 260 L C 2.527 179.364 176.870 -0.055 0.000 1.073 260 L CA 2.301 57.046 54.840 -0.159 0.000 0.748 260 L CB -0.686 41.121 42.059 -0.420 0.000 0.891 260 L HN 0.312 nan 8.230 nan 0.000 0.431 261 R N -0.285 120.170 120.500 -0.075 0.000 2.083 261 R HA -0.253 4.132 4.340 0.075 0.000 0.237 261 R C 2.511 178.847 176.300 0.060 0.000 1.137 261 R CA 2.148 58.254 56.100 0.009 0.000 0.951 261 R CB -0.335 29.842 30.300 -0.206 0.000 0.851 261 R HN 0.430 nan 8.270 nan 0.000 0.434 262 K N 0.094 120.496 120.400 0.004 0.000 2.057 262 K HA -0.154 4.211 4.320 0.075 0.000 0.207 262 K C 2.151 178.839 176.600 0.147 0.000 1.049 262 K CA 1.886 58.195 56.287 0.037 0.000 0.931 262 K CB -0.052 32.420 32.500 -0.046 0.000 0.714 262 K HN 0.220 nan 8.250 nan 0.000 0.440 263 M N 0.232 119.936 119.600 0.174 0.000 2.117 263 M HA -0.156 4.369 4.480 0.075 0.000 0.262 263 M C 2.126 178.523 176.300 0.162 0.000 1.065 263 M CA 1.197 56.619 55.300 0.204 0.000 1.114 263 M CB -0.044 32.653 32.600 0.162 0.000 1.361 263 M HN 0.010 nan 8.290 nan 0.000 0.408 264 V N 0.656 120.690 119.914 0.200 0.000 2.358 264 V HA -0.252 3.913 4.120 0.075 0.000 0.246 264 V C 2.182 178.424 176.094 0.247 0.000 1.047 264 V CA 1.646 64.096 62.300 0.250 0.000 1.035 264 V CB -0.515 31.553 31.823 0.407 0.000 0.658 264 V HN 0.423 nan 8.190 nan 0.000 0.452 265 I N 0.071 120.808 120.570 0.279 0.000 2.226 265 I HA -0.228 3.987 4.170 0.075 0.000 0.245 265 I C 2.280 178.484 176.117 0.145 0.000 1.100 265 I CA 1.562 62.997 61.300 0.224 0.000 1.374 265 I CB -0.464 37.636 38.000 0.168 0.000 1.057 265 I HN 0.316 nan 8.210 nan 0.000 0.413 266 D N 0.916 121.399 120.400 0.138 0.000 2.117 266 D HA -0.128 4.557 4.640 0.075 0.000 0.197 266 D C 2.247 178.591 176.300 0.073 0.000 0.987 266 D CA 1.354 55.420 54.000 0.110 0.000 0.829 266 D CB -0.133 40.757 40.800 0.150 0.000 0.961 266 D HN 0.333 nan 8.370 nan 0.000 0.460 267 I N 0.308 120.922 120.570 0.073 0.000 2.163 267 I HA -0.212 4.003 4.170 0.075 0.000 0.240 267 I C 2.418 178.567 176.117 0.053 0.000 1.081 267 I CA 0.616 61.939 61.300 0.039 0.000 1.353 267 I CB -0.184 37.832 38.000 0.028 0.000 1.054 267 I HN -0.121 nan 8.210 nan 0.000 0.407 268 V N 1.109 121.076 119.914 0.088 0.000 2.343 268 V HA -0.254 3.911 4.120 0.075 0.000 0.247 268 V C 2.369 178.528 176.094 0.108 0.000 1.051 268 V CA 1.572 63.941 62.300 0.115 0.000 1.036 268 V CB -0.561 31.342 31.823 0.134 0.000 0.654 268 V HN 0.377 nan 8.190 nan 0.000 0.451 269 L N 0.315 121.587 121.223 0.081 0.000 2.191 269 L HA -0.124 4.261 4.340 0.075 0.000 0.212 269 L C 2.509 179.400 176.870 0.036 0.000 1.103 269 L CA 1.291 56.163 54.840 0.054 0.000 0.769 269 L CB -0.661 41.422 42.059 0.040 0.000 0.908 269 L HN 0.374 nan 8.230 nan 0.000 0.438 270 A N -0.294 122.537 122.820 0.020 0.000 2.209 270 A HA -0.100 4.265 4.320 0.075 0.000 0.212 270 A C 2.231 179.775 177.584 -0.067 0.000 1.158 270 A CA 1.411 53.424 52.037 -0.040 0.000 0.742 270 A CB -0.673 18.291 19.000 -0.060 0.000 0.790 270 A HN 0.504 nan 8.150 nan 0.000 0.472 271 T N -2.562 112.019 114.554 0.045 0.000 3.088 271 T HA -0.001 4.395 4.350 0.075 0.000 0.259 271 T C 0.573 175.374 174.700 0.168 0.000 1.122 271 T CA 0.385 62.568 62.100 0.138 0.000 1.095 271 T CB -0.362 68.652 68.868 0.243 0.000 0.930 271 T HN 0.314 nan 8.240 nan 0.000 0.508 272 D N 1.365 121.832 120.400 0.112 0.000 2.401 272 D HA 0.039 4.725 4.640 0.075 0.000 0.254 272 D C 1.211 177.579 176.300 0.113 0.000 1.192 272 D CA -0.291 53.776 54.000 0.111 0.000 0.885 272 D CB 0.713 41.552 40.800 0.064 0.000 1.147 272 D HN -0.032 nan 8.370 nan 0.000 0.478 273 M N 2.647 122.342 119.600 0.159 0.000 2.346 273 M HA -0.166 4.359 4.480 0.075 0.000 0.263 273 M C 1.973 178.376 176.300 0.171 0.000 1.064 273 M CA 0.866 56.281 55.300 0.191 0.000 1.083 273 M CB -1.135 31.571 32.600 0.178 0.000 1.399 273 M HN 0.525 nan 8.290 nan 0.000 0.435 274 S N -0.457 115.312 115.700 0.116 0.000 2.500 274 S HA -0.094 4.421 4.470 0.075 0.000 0.239 274 S C 1.585 176.238 174.600 0.088 0.000 0.989 274 S CA 0.777 59.035 58.200 0.097 0.000 0.951 274 S CB -0.305 62.934 63.200 0.065 0.000 0.759 274 S HN 0.513 nan 8.310 nan 0.000 0.523 275 K N -0.326 120.119 120.400 0.075 0.000 2.358 275 K HA 0.157 4.522 4.320 0.075 0.000 0.197 275 K C 1.486 178.100 176.600 0.023 0.000 1.025 275 K CA 0.248 56.553 56.287 0.030 0.000 1.104 275 K CB -0.053 32.441 32.500 -0.011 0.000 0.855 275 K HN 0.505 nan 8.250 nan 0.000 0.531 276 H N 1.802 120.876 119.070 0.007 0.000 2.289 276 H HA -0.137 4.464 4.556 0.075 0.000 0.296 276 H C 1.902 177.276 175.328 0.076 0.000 1.091 276 H CA 2.046 58.129 56.048 0.058 0.000 1.274 276 H CB 0.168 30.046 29.762 0.193 0.000 1.364 276 H HN -0.042 nan 8.280 nan 0.000 0.490 277 M N 0.514 120.066 119.600 -0.081 0.000 2.159 277 M HA -0.168 4.357 4.480 0.075 0.000 0.263 277 M C 1.871 178.107 176.300 -0.108 0.000 1.063 277 M CA 1.243 56.466 55.300 -0.128 0.000 1.110 277 M CB -0.907 31.712 32.600 0.031 0.000 1.374 277 M HN 0.472 nan 8.290 nan 0.000 0.411 278 N N 0.461 119.126 118.700 -0.059 0.000 2.142 278 N HA -0.074 4.711 4.740 0.075 0.000 0.186 278 N C 2.020 177.491 175.510 -0.066 0.000 1.023 278 N CA 1.044 54.067 53.050 -0.044 0.000 0.852 278 N CB -0.248 38.226 38.487 -0.021 0.000 0.998 278 N HN 0.356 nan 8.380 nan 0.000 0.424 279 L N 0.790 121.955 121.223 -0.096 0.000 1.970 279 L HA -0.199 4.186 4.340 0.075 0.000 0.212 279 L C 2.475 179.297 176.870 -0.079 0.000 1.071 279 L CA 1.050 55.834 54.840 -0.093 0.000 0.751 279 L CB -0.457 41.514 42.059 -0.146 0.000 0.889 279 L HN 0.147 nan 8.230 nan 0.000 0.432 280 L N 0.212 121.346 121.223 -0.148 0.000 1.970 280 L HA -0.209 4.177 4.340 0.075 0.000 0.212 280 L C 2.649 179.481 176.870 -0.064 0.000 1.071 280 L CA 2.269 57.039 54.840 -0.116 0.000 0.751 280 L CB -0.984 40.932 42.059 -0.237 0.000 0.889 280 L HN 0.205 nan 8.230 nan 0.000 0.432 281 A N -0.888 121.891 122.820 -0.068 0.000 1.958 281 A HA -0.299 4.066 4.320 0.075 0.000 0.221 281 A C 2.000 179.569 177.584 -0.024 0.000 1.178 281 A CA 2.253 54.269 52.037 -0.034 0.000 0.642 281 A CB -1.064 17.919 19.000 -0.027 0.000 0.816 281 A HN 0.606 nan 8.150 nan 0.000 0.453 282 D N -0.964 119.420 120.400 -0.027 0.000 2.117 282 D HA -0.076 4.610 4.640 0.075 0.000 0.198 282 D C 1.792 178.084 176.300 -0.013 0.000 0.982 282 D CA 0.969 54.959 54.000 -0.017 0.000 0.828 282 D CB -0.277 40.513 40.800 -0.016 0.000 0.967 282 D HN 0.329 nan 8.370 nan 0.000 0.464 283 L N 1.097 122.315 121.223 -0.009 0.000 2.046 283 L HA -0.135 4.250 4.340 0.075 0.000 0.208 283 L C 1.811 178.672 176.870 -0.016 0.000 1.077 283 L CA 1.779 56.620 54.840 0.001 0.000 0.747 283 L CB -0.244 41.833 42.059 0.030 0.000 0.896 283 L HN -0.118 nan 8.230 nan 0.000 0.432 284 K N -1.353 119.038 120.400 -0.015 0.000 2.103 284 K HA -0.153 4.212 4.320 0.075 0.000 0.207 284 K C 1.902 178.488 176.600 -0.023 0.000 1.048 284 K CA 1.867 58.142 56.287 -0.019 0.000 0.930 284 K CB -0.401 32.092 32.500 -0.012 0.000 0.716 284 K HN 0.408 nan 8.250 nan 0.000 0.444 285 T N 1.800 116.342 114.554 -0.020 0.000 2.708 285 T HA -0.179 4.216 4.350 0.075 0.000 0.266 285 T C 1.724 176.408 174.700 -0.026 0.000 1.037 285 T CA 1.456 63.544 62.100 -0.020 0.000 1.146 285 T CB -0.124 68.735 68.868 -0.015 0.000 0.865 285 T HN 0.290 nan 8.240 nan 0.000 0.435 286 M N 1.004 120.587 119.600 -0.028 0.000 2.159 286 M HA -0.102 4.423 4.480 0.075 0.000 0.263 286 M C 2.066 178.335 176.300 -0.053 0.000 1.063 286 M CA 1.436 56.714 55.300 -0.037 0.000 1.110 286 M CB -0.279 32.299 32.600 -0.037 0.000 1.374 286 M HN 0.084 nan 8.290 nan 0.000 0.411 287 V N 0.989 120.869 119.914 -0.057 0.000 2.343 287 V HA -0.267 3.899 4.120 0.075 0.000 0.247 287 V C 2.032 178.090 176.094 -0.059 0.000 1.051 287 V CA 2.184 64.441 62.300 -0.071 0.000 1.036 287 V CB -0.886 30.895 31.823 -0.070 0.000 0.654 287 V HN 0.540 nan 8.190 nan 0.000 0.451 288 E N 0.429 120.602 120.200 -0.045 0.000 2.097 288 E HA -0.206 4.189 4.350 0.075 0.000 0.196 288 E C 1.674 178.251 176.600 -0.039 0.000 1.000 288 E CA 1.903 58.280 56.400 -0.039 0.000 0.804 288 E CB -0.191 29.491 29.700 -0.029 0.000 0.740 288 E HN 0.765 nan 8.360 nan 0.000 0.454 289 T N -0.925 113.606 114.554 -0.039 0.000 3.248 289 T HA 0.170 4.565 4.350 0.075 0.000 0.271 289 T C 0.182 174.855 174.700 -0.044 0.000 1.005 289 T CA -0.534 61.544 62.100 -0.037 0.000 0.902 289 T CB 0.147 68.998 68.868 -0.029 0.000 1.102 289 T HN -0.048 nan 8.240 nan 0.000 0.548 290 K N 2.057 122.424 120.400 -0.055 0.000 2.527 290 K HA 0.063 4.429 4.320 0.075 0.000 0.278 290 K C -0.615 175.948 176.600 -0.062 0.000 0.981 290 K CA 0.345 56.592 56.287 -0.067 0.000 1.009 290 K CB 0.391 32.842 32.500 -0.083 0.000 0.895 290 K HN 0.285 nan 8.250 nan 0.000 0.493 291 K N 2.913 123.274 120.400 -0.065 0.000 2.378 291 K HA 0.334 4.699 4.320 0.075 0.000 0.252 291 K C -1.056 175.503 176.600 -0.068 0.000 0.931 291 K CA -1.045 55.206 56.287 -0.059 0.000 0.794 291 K CB 2.183 34.652 32.500 -0.051 0.000 1.181 291 K HN 0.483 nan 8.250 nan 0.000 0.425 292 V N -1.294 118.583 119.914 -0.061 0.000 2.715 292 V HA 0.586 4.751 4.120 0.075 0.000 0.310 292 V C 0.339 176.400 176.094 -0.056 0.000 1.054 292 V CA -0.769 61.492 62.300 -0.064 0.000 0.928 292 V CB 1.378 33.165 31.823 -0.058 0.000 1.007 292 V HN 0.945 nan 8.190 nan 0.000 0.437 293 T N -0.114 114.404 114.554 -0.059 0.000 2.793 293 T HA 0.216 4.611 4.350 0.075 0.000 0.299 293 T C 1.371 176.046 174.700 -0.042 0.000 1.038 293 T CA 0.606 62.676 62.100 -0.051 0.000 0.948 293 T CB 0.810 69.644 68.868 -0.056 0.000 1.231 293 T HN 0.958 nan 8.240 nan 0.000 0.538 294 S N -0.328 115.350 115.700 -0.037 0.000 2.419 294 S HA 0.002 4.517 4.470 0.075 0.000 0.233 294 S C 1.027 175.608 174.600 -0.032 0.000 1.016 294 S CA 0.668 58.850 58.200 -0.031 0.000 0.974 294 S CB -0.865 62.319 63.200 -0.027 0.000 0.786 294 S HN 0.713 nan 8.310 nan 0.000 0.492 295 S N -0.370 115.308 115.700 -0.037 0.000 2.707 295 S HA 0.521 5.036 4.470 0.075 0.000 0.276 295 S C 0.950 175.525 174.600 -0.042 0.000 1.179 295 S CA -0.318 57.860 58.200 -0.037 0.000 0.992 295 S CB 1.154 64.329 63.200 -0.041 0.000 1.030 295 S HN 0.407 nan 8.310 nan 0.000 0.554 296 G N 0.496 109.271 108.800 -0.042 0.000 3.374 296 G HA2 0.362 4.367 3.960 0.075 0.000 0.252 296 G HA3 0.362 4.367 3.960 0.075 0.000 0.252 296 G C 0.187 175.052 174.900 -0.058 0.000 1.326 296 G CA -0.166 44.907 45.100 -0.045 0.000 1.133 296 G HN 0.590 nan 8.290 nan 0.000 0.528 297 V N -2.482 117.392 119.914 -0.067 0.000 2.769 297 V HA 0.623 4.788 4.120 0.075 0.000 0.312 297 V C 0.441 176.473 176.094 -0.104 0.000 1.058 297 V CA -1.614 60.633 62.300 -0.088 0.000 0.952 297 V CB 1.942 33.709 31.823 -0.094 0.000 1.019 297 V HN 0.062 nan 8.190 nan 0.000 0.445 298 L N 2.708 123.853 121.223 -0.130 0.000 2.485 298 L HA 0.292 4.677 4.340 0.075 0.000 0.275 298 L C -0.161 176.621 176.870 -0.146 0.000 1.207 298 L CA -0.044 54.712 54.840 -0.141 0.000 0.855 298 L CB 0.838 42.796 42.059 -0.169 0.000 1.114 298 L HN 0.781 nan 8.230 nan 0.000 0.485 299 L N 5.936 127.088 121.223 -0.119 0.000 2.296 299 L HA 0.488 4.873 4.340 0.075 0.000 0.286 299 L C -1.179 175.630 176.870 -0.102 0.000 1.023 299 L CA -0.564 54.213 54.840 -0.106 0.000 0.812 299 L CB 0.978 42.992 42.059 -0.076 0.000 1.223 299 L HN 0.551 nan 8.230 nan 0.000 0.421 300 L N 5.205 126.361 121.223 -0.110 0.000 2.446 300 L HA 0.331 4.716 4.340 0.075 0.000 0.268 300 L C -0.191 176.648 176.870 -0.052 0.000 0.975 300 L CA -0.671 54.120 54.840 -0.082 0.000 0.848 300 L CB 1.709 43.701 42.059 -0.110 0.000 1.225 300 L HN 0.592 nan 8.230 nan 0.000 0.410 301 D N 1.506 121.891 120.400 -0.026 0.000 2.121 301 D HA -0.051 4.634 4.640 0.075 0.000 0.209 301 D C 0.598 176.910 176.300 0.021 0.000 0.981 301 D CA 1.358 55.354 54.000 -0.006 0.000 0.875 301 D CB 0.131 40.930 40.800 -0.003 0.000 1.016 301 D HN 0.681 nan 8.370 nan 0.000 0.452 302 N N -1.035 117.685 118.700 0.034 0.000 2.445 302 N HA 0.006 4.791 4.740 0.075 0.000 0.264 302 N C 0.700 176.271 175.510 0.103 0.000 1.227 302 N CA -0.618 52.477 53.050 0.074 0.000 0.963 302 N CB 0.615 39.143 38.487 0.068 0.000 1.188 302 N HN -0.004 nan 8.380 nan 0.000 0.491 303 Y N 0.611 120.932 120.300 0.034 0.000 2.165 303 Y HA -0.269 4.326 4.550 0.074 0.000 0.286 303 Y C 2.613 178.543 175.900 0.049 0.000 1.155 303 Y CA 2.070 60.198 58.100 0.047 0.000 1.164 303 Y CB -0.614 37.867 38.460 0.034 0.000 0.978 303 Y HN 0.735 nan 8.280 nan 0.000 0.513 304 S N -0.188 115.577 115.700 0.108 0.000 2.365 304 S HA -0.240 4.275 4.470 0.075 0.000 0.225 304 S C 1.778 176.350 174.600 -0.048 0.000 1.039 304 S CA 2.069 60.287 58.200 0.030 0.000 1.033 304 S CB -0.539 62.706 63.200 0.076 0.000 0.887 304 S HN 0.654 nan 8.310 nan 0.000 0.447 305 D N 0.293 120.678 120.400 -0.024 0.000 2.162 305 D HA 0.023 4.708 4.640 0.075 0.000 0.203 305 D C 2.331 178.622 176.300 -0.015 0.000 0.967 305 D CA 0.643 54.631 54.000 -0.020 0.000 0.840 305 D CB -0.210 40.582 40.800 -0.013 0.000 0.972 305 D HN 0.449 nan 8.370 nan 0.000 0.482 306 R N 0.330 120.812 120.500 -0.030 0.000 2.070 306 R HA -0.084 4.302 4.340 0.075 0.000 0.232 306 R C 2.302 178.581 176.300 -0.034 0.000 1.138 306 R CA 0.678 56.815 56.100 0.062 0.000 0.936 306 R CB -0.396 29.943 30.300 0.064 0.000 0.839 306 R HN 0.083 nan 8.270 nan 0.000 0.429 307 I N 1.446 121.810 120.570 -0.343 0.000 2.454 307 I HA -0.247 3.968 4.170 0.075 0.000 0.254 307 I C 2.339 178.361 176.117 -0.157 0.000 1.156 307 I CA 1.443 62.517 61.300 -0.376 0.000 1.433 307 I CB -0.275 37.277 38.000 -0.746 0.000 1.082 307 I HN 0.189 nan 8.210 nan 0.000 0.432 308 Q N -0.491 119.250 119.800 -0.098 0.000 2.079 308 Q HA -0.151 4.235 4.340 0.075 0.000 0.200 308 Q C 2.205 178.227 176.000 0.037 0.000 0.974 308 Q CA 1.922 57.710 55.803 -0.025 0.000 0.840 308 Q CB 0.057 28.787 28.738 -0.013 0.000 0.898 308 Q HN 0.423 nan 8.270 nan 0.000 0.430 309 V N 0.939 120.905 119.914 0.087 0.000 2.358 309 V HA -0.261 3.904 4.120 0.075 0.000 0.246 309 V C 2.276 178.476 176.094 0.177 0.000 1.047 309 V CA 1.376 63.798 62.300 0.204 0.000 1.035 309 V CB -0.462 31.545 31.823 0.306 0.000 0.658 309 V HN 0.402 nan 8.190 nan 0.000 0.452 310 L N -0.524 120.704 121.223 0.009 0.000 2.083 310 L HA -0.244 4.141 4.340 0.075 0.000 0.209 310 L C 2.692 179.519 176.870 -0.072 0.000 1.083 310 L CA 1.654 56.415 54.840 -0.132 0.000 0.752 310 L CB -0.595 41.313 42.059 -0.251 0.000 0.899 310 L HN 0.401 nan 8.230 nan 0.000 0.433 311 Q N -0.334 119.442 119.800 -0.039 0.000 2.050 311 Q HA -0.167 4.218 4.340 0.075 0.000 0.202 311 Q C 2.027 178.022 176.000 -0.007 0.000 0.980 311 Q CA 1.342 57.128 55.803 -0.029 0.000 0.840 311 Q CB -0.123 28.597 28.738 -0.030 0.000 0.898 311 Q HN 0.517 nan 8.270 nan 0.000 0.424 312 N N 0.416 119.137 118.700 0.036 0.000 2.244 312 N HA -0.122 4.664 4.740 0.075 0.000 0.183 312 N C 1.750 177.147 175.510 -0.189 0.000 1.016 312 N CA 0.891 53.975 53.050 0.056 0.000 0.866 312 N CB -0.093 38.507 38.487 0.188 0.000 0.980 312 N HN 0.289 nan 8.380 nan 0.000 0.430 313 M N 0.897 120.359 119.600 -0.231 0.000 2.067 313 M HA -0.133 4.393 4.480 0.075 0.000 0.260 313 M C 1.830 177.883 176.300 -0.412 0.000 1.069 313 M CA 1.481 56.419 55.300 -0.604 0.000 1.117 313 M CB -0.022 32.440 32.600 -0.230 0.000 1.334 313 M HN -0.152 nan 8.290 nan 0.000 0.407 314 V N -0.051 119.737 119.914 -0.210 0.000 2.515 314 V HA -0.268 3.898 4.120 0.075 0.000 0.250 314 V C 2.381 178.399 176.094 -0.127 0.000 1.058 314 V CA 2.196 64.397 62.300 -0.165 0.000 1.064 314 V CB -1.291 30.459 31.823 -0.123 0.000 0.675 314 V HN 0.612 nan 8.190 nan 0.000 0.461 315 H N -0.353 118.599 119.070 -0.198 0.000 2.353 315 H HA -0.172 4.429 4.556 0.074 0.000 0.300 315 H C 2.242 177.462 175.328 -0.180 0.000 1.090 315 H CA 2.144 58.112 56.048 -0.133 0.000 1.327 315 H CB -0.601 29.113 29.762 -0.081 0.000 1.383 315 H HN 0.412 nan 8.280 nan 0.000 0.508 316 C N 0.347 119.390 119.300 -0.428 0.000 2.446 316 C HA 0.024 4.529 4.460 0.075 0.000 0.277 316 C C 3.114 178.043 174.990 -0.102 0.000 1.275 316 C CA 0.956 59.588 59.018 -0.644 0.000 1.727 316 C CB -1.318 25.554 27.740 -1.446 0.000 2.010 316 C HN 0.774 nan 8.230 nan 0.000 0.486 317 A N 0.486 123.241 122.820 -0.109 0.000 1.877 317 A HA -0.256 4.109 4.320 0.075 0.000 0.216 317 A C 1.848 179.402 177.584 -0.050 0.000 1.186 317 A CA 2.383 54.427 52.037 0.013 0.000 0.620 317 A CB -0.800 18.148 19.000 -0.086 0.000 0.822 317 A HN 0.569 nan 8.150 nan 0.000 0.443 318 D N -0.476 119.866 120.400 -0.097 0.000 2.178 318 D HA -0.071 4.615 4.640 0.075 0.000 0.201 318 D C 1.061 177.416 176.300 0.092 0.000 0.980 318 D CA 0.878 54.873 54.000 -0.008 0.000 0.842 318 D CB -0.117 40.693 40.800 0.017 0.000 0.948 318 D HN 0.394 nan 8.370 nan 0.000 0.472 319 L N 0.324 121.571 121.223 0.040 0.000 3.034 319 L HA 0.229 4.614 4.340 0.075 0.000 0.245 319 L C 1.226 178.213 176.870 0.194 0.000 1.295 319 L CA -0.073 54.822 54.840 0.092 0.000 1.068 319 L CB 0.287 42.324 42.059 -0.036 0.000 1.426 319 L HN 0.023 nan 8.230 nan 0.000 0.531 320 S N -3.205 112.579 115.700 0.141 0.000 2.535 320 S HA 0.000 4.515 4.470 0.075 0.000 0.214 320 S C 1.204 175.707 174.600 -0.162 0.000 0.980 320 S CA -0.178 58.080 58.200 0.095 0.000 0.907 320 S CB -0.226 63.097 63.200 0.206 0.000 0.790 320 S HN 0.503 nan 8.310 nan 0.000 0.510 321 N N 3.064 121.655 118.700 -0.183 0.000 2.037 321 N HA -0.106 4.679 4.740 0.075 0.000 0.196 321 N C -1.312 173.978 175.510 -0.366 0.000 1.034 321 N CA 1.760 54.698 53.050 -0.186 0.000 0.861 321 N CB -1.012 37.464 38.487 -0.018 0.000 1.039 321 N HN 0.426 nan 8.380 nan 0.000 0.427 322 P HA -0.071 nan 4.420 nan 0.000 0.230 322 P C 0.917 177.827 177.300 -0.650 0.000 1.158 322 P CA 1.193 63.541 63.100 -1.253 0.000 0.769 322 P CB -0.055 31.223 31.700 -0.703 0.000 0.807 323 T N -5.226 109.069 114.554 -0.431 0.000 3.122 323 T HA 0.173 4.568 4.350 0.075 0.000 0.250 323 T C 0.754 175.437 174.700 -0.028 0.000 1.067 323 T CA -0.159 61.765 62.100 -0.293 0.000 0.966 323 T CB -0.239 68.288 68.868 -0.568 0.000 1.002 323 T HN -0.176 nan 8.240 nan 0.000 0.542 324 K N 1.945 122.298 120.400 -0.078 0.000 2.106 324 K HA 0.502 4.867 4.320 0.075 0.000 0.246 324 K C -2.930 173.709 176.600 0.065 0.000 0.987 324 K CA -2.974 53.306 56.287 -0.012 0.000 0.904 324 K CB 0.415 32.887 32.500 -0.046 0.000 1.071 324 K HN -0.026 nan 8.250 nan 0.000 0.453 325 P HA -0.078 nan 4.420 nan 0.000 0.262 325 P C 0.962 178.306 177.300 0.074 0.000 1.182 325 P CA -0.008 63.131 63.100 0.066 0.000 0.761 325 P CB 0.352 32.090 31.700 0.064 0.000 0.795 326 L N 4.403 125.640 121.223 0.023 0.000 2.054 326 L HA -0.300 4.085 4.340 0.075 0.000 0.220 326 L C 2.312 179.103 176.870 -0.133 0.000 1.081 326 L CA 2.045 56.845 54.840 -0.067 0.000 0.780 326 L CB -1.155 40.713 42.059 -0.319 0.000 0.893 326 L HN 0.500 nan 8.230 nan 0.000 0.438 327 Q N -0.901 118.813 119.800 -0.142 0.000 2.112 327 Q HA -0.248 4.137 4.340 0.075 0.000 0.206 327 Q C 2.228 178.173 176.000 -0.091 0.000 0.987 327 Q CA 2.426 58.136 55.803 -0.156 0.000 0.858 327 Q CB -0.215 28.445 28.738 -0.130 0.000 0.905 327 Q HN 0.670 nan 8.270 nan 0.000 0.420 328 L N -0.546 120.699 121.223 0.037 0.000 2.095 328 L HA -0.133 4.252 4.340 0.075 0.000 0.204 328 L C 2.554 179.586 176.870 0.270 0.000 1.080 328 L CA 0.824 55.750 54.840 0.144 0.000 0.759 328 L CB -0.703 41.497 42.059 0.235 0.000 0.914 328 L HN 0.286 nan 8.230 nan 0.000 0.439 329 Y N 1.758 122.164 120.300 0.177 0.000 2.081 329 Y HA -0.275 4.320 4.550 0.074 0.000 0.280 329 Y C 2.708 178.746 175.900 0.231 0.000 1.163 329 Y CA 1.524 59.793 58.100 0.281 0.000 1.135 329 Y CB -0.482 38.089 38.460 0.185 0.000 0.970 329 Y HN 0.055 nan 8.280 nan 0.000 0.498 330 R N -0.079 120.401 120.500 -0.034 0.000 2.120 330 R HA -0.188 4.198 4.340 0.075 0.000 0.234 330 R C 2.227 178.469 176.300 -0.096 0.000 1.123 330 R CA 1.632 57.639 56.100 -0.155 0.000 0.975 330 R CB -0.369 29.739 30.300 -0.319 0.000 0.866 330 R HN 0.576 nan 8.270 nan 0.000 0.446 331 Q N -0.623 119.066 119.800 -0.186 0.000 2.079 331 Q HA -0.174 4.211 4.340 0.075 0.000 0.200 331 Q C 1.863 177.733 176.000 -0.217 0.000 0.974 331 Q CA 1.482 57.041 55.803 -0.406 0.000 0.840 331 Q CB -0.133 28.048 28.738 -0.929 0.000 0.898 331 Q HN 0.476 nan 8.270 nan 0.000 0.430 332 W N 0.478 121.881 121.300 0.172 0.000 2.363 332 W HA -0.147 4.556 4.660 0.072 0.000 0.296 332 W C 2.436 179.049 176.519 0.157 0.000 1.212 332 W CA 0.995 58.513 57.345 0.288 0.000 1.260 332 W CB -0.185 29.509 29.460 0.390 0.000 1.131 332 W HN 0.082 nan 8.180 nan 0.000 0.530 333 T N 0.070 114.794 114.554 0.285 0.000 2.708 333 T HA -0.199 4.196 4.350 0.075 0.000 0.266 333 T C 1.116 175.795 174.700 -0.035 0.000 1.037 333 T CA 1.782 63.917 62.100 0.059 0.000 1.146 333 T CB -0.500 68.366 68.868 -0.004 0.000 0.865 333 T HN 0.039 nan 8.240 nan 0.000 0.435 334 D N 0.868 121.257 120.400 -0.019 0.000 2.149 334 D HA -0.054 4.632 4.640 0.075 0.000 0.198 334 D C 2.384 178.652 176.300 -0.053 0.000 0.990 334 D CA 0.990 54.958 54.000 -0.053 0.000 0.839 334 D CB -0.207 40.549 40.800 -0.072 0.000 0.948 334 D HN 0.340 nan 8.370 nan 0.000 0.460 335 R N -0.092 120.418 120.500 0.017 0.000 2.066 335 R HA -0.062 4.323 4.340 0.075 0.000 0.232 335 R C 2.329 178.663 176.300 0.057 0.000 1.131 335 R CA 0.529 56.682 56.100 0.088 0.000 0.955 335 R CB -0.332 30.102 30.300 0.223 0.000 0.851 335 R HN 0.120 nan 8.270 nan 0.000 0.432 336 I N 0.552 121.097 120.570 -0.042 0.000 2.286 336 I HA -0.224 3.991 4.170 0.075 0.000 0.248 336 I C 1.792 177.548 176.117 -0.600 0.000 1.115 336 I CA 1.516 62.529 61.300 -0.477 0.000 1.392 336 I CB 0.010 37.435 38.000 -0.958 0.000 1.065 336 I HN 0.123 nan 8.210 nan 0.000 0.418 337 M N -0.378 118.907 119.600 -0.524 0.000 2.200 337 M HA -0.156 4.370 4.480 0.075 0.000 0.265 337 M C 2.213 178.158 176.300 -0.592 0.000 1.066 337 M CA 1.375 56.247 55.300 -0.714 0.000 1.127 337 M CB -1.409 30.824 32.600 -0.612 0.000 1.379 337 M HN 0.371 nan 8.290 nan 0.000 0.420 338 E N 0.305 120.369 120.200 -0.227 0.000 2.110 338 E HA -0.229 4.166 4.350 0.075 0.000 0.193 338 E C 1.922 178.544 176.600 0.037 0.000 0.988 338 E CA 1.229 57.615 56.400 -0.023 0.000 0.804 338 E CB 0.105 29.817 29.700 0.021 0.000 0.745 338 E HN 0.587 nan 8.360 nan 0.000 0.458 339 E N -0.833 119.389 120.200 0.037 0.000 2.112 339 E HA -0.141 4.255 4.350 0.075 0.000 0.190 339 E C 1.670 178.404 176.600 0.222 0.000 0.979 339 E CA 0.533 57.020 56.400 0.145 0.000 0.814 339 E CB -0.011 29.812 29.700 0.204 0.000 0.762 339 E HN 0.210 nan 8.360 nan 0.000 0.460 340 F N 0.142 119.992 119.950 -0.167 0.000 2.113 340 F HA -0.108 4.463 4.527 0.074 0.000 0.297 340 F C 1.951 177.740 175.800 -0.018 0.000 1.103 340 F CA 0.790 58.694 58.000 -0.160 0.000 1.248 340 F CB -0.719 38.097 39.000 -0.307 0.000 0.999 340 F HN 0.103 nan 8.300 nan 0.000 0.475 341 F N -0.118 119.922 119.950 0.150 0.000 2.216 341 F HA -0.137 4.435 4.527 0.075 0.000 0.300 341 F C 2.520 178.328 175.800 0.013 0.000 1.085 341 F CA 0.799 58.825 58.000 0.043 0.000 1.326 341 F CB -1.095 37.909 39.000 0.006 0.000 1.027 341 F HN -0.108 nan 8.300 nan 0.000 0.497 342 R N 0.540 121.162 120.500 0.203 0.000 2.073 342 R HA -0.200 4.186 4.340 0.075 0.000 0.234 342 R C 2.227 178.549 176.300 0.037 0.000 1.134 342 R CA 1.640 57.801 56.100 0.101 0.000 0.952 342 R CB -0.802 29.544 30.300 0.078 0.000 0.850 342 R HN 0.387 nan 8.270 nan 0.000 0.433 343 Q N -0.805 118.990 119.800 -0.009 0.000 2.124 343 Q HA -0.118 4.267 4.340 0.075 0.000 0.202 343 Q C 1.891 177.890 176.000 -0.003 0.000 0.977 343 Q CA 1.820 57.550 55.803 -0.121 0.000 0.850 343 Q CB -0.325 28.286 28.738 -0.211 0.000 0.901 343 Q HN 0.448 nan 8.270 nan 0.000 0.429 344 G N 0.794 109.633 108.800 0.064 0.000 2.459 344 G HA2 -0.294 3.711 3.960 0.075 0.000 0.217 344 G HA3 -0.294 3.711 3.960 0.075 0.000 0.217 344 G C 0.952 175.900 174.900 0.081 0.000 1.183 344 G CA 1.148 46.305 45.100 0.094 0.000 0.776 344 G HN 0.396 nan 8.290 nan 0.000 0.552 345 D N 0.342 120.783 120.400 0.068 0.000 2.117 345 D HA -0.052 4.633 4.640 0.075 0.000 0.197 345 D C 2.664 179.012 176.300 0.079 0.000 0.987 345 D CA 0.563 54.598 54.000 0.059 0.000 0.829 345 D CB -0.233 40.595 40.800 0.046 0.000 0.961 345 D HN 0.252 nan 8.370 nan 0.000 0.460 346 R N 0.673 121.223 120.500 0.084 0.000 2.092 346 R HA -0.059 4.326 4.340 0.075 0.000 0.231 346 R C 2.117 178.539 176.300 0.203 0.000 1.119 346 R CA 0.780 56.958 56.100 0.130 0.000 0.970 346 R CB -0.186 30.172 30.300 0.097 0.000 0.864 346 R HN 0.380 nan 8.270 nan 0.000 0.440 347 E N 0.470 120.803 120.200 0.221 0.000 2.150 347 E HA -0.200 4.195 4.350 0.075 0.000 0.193 347 E C 2.046 178.717 176.600 0.117 0.000 0.985 347 E CA 1.148 57.678 56.400 0.216 0.000 0.814 347 E CB -0.035 29.785 29.700 0.200 0.000 0.752 347 E HN 0.372 nan 8.360 nan 0.000 0.466 348 R N 1.011 121.571 120.500 0.100 0.000 2.161 348 R HA -0.002 4.383 4.340 0.075 0.000 0.213 348 R C 1.608 177.947 176.300 0.065 0.000 1.055 348 R CA 0.921 57.066 56.100 0.075 0.000 0.996 348 R CB -0.078 30.270 30.300 0.080 0.000 0.901 348 R HN 0.076 nan 8.270 nan 0.000 0.456 349 E N 1.031 121.275 120.200 0.073 0.000 2.106 349 E HA -0.119 4.277 4.350 0.075 0.000 0.192 349 E C 1.667 178.297 176.600 0.050 0.000 0.984 349 E CA 1.120 57.556 56.400 0.061 0.000 0.806 349 E CB 0.048 29.789 29.700 0.068 0.000 0.750 349 E HN 0.389 nan 8.360 nan 0.000 0.458 350 R N -0.333 120.201 120.500 0.057 0.000 2.310 350 R HA 0.105 4.490 4.340 0.075 0.000 0.202 350 R C 0.776 177.084 176.300 0.013 0.000 0.933 350 R CA 0.470 56.589 56.100 0.031 0.000 1.054 350 R CB 0.516 30.830 30.300 0.024 0.000 0.985 350 R HN 0.179 nan 8.270 nan 0.000 0.489 351 G N 1.488 110.302 108.800 0.023 0.000 2.256 351 G HA2 -0.292 3.713 3.960 0.075 0.000 0.272 351 G HA3 -0.292 3.713 3.960 0.075 0.000 0.272 351 G C -0.067 174.836 174.900 0.005 0.000 1.076 351 G CA 0.061 45.169 45.100 0.013 0.000 0.882 351 G HN 0.170 nan 8.290 nan 0.000 0.497 352 M N -0.554 119.055 119.600 0.014 0.000 2.598 352 M HA 0.451 4.976 4.480 0.075 0.000 0.317 352 M C 0.468 176.782 176.300 0.023 0.000 1.201 352 M CA -0.738 54.564 55.300 0.004 0.000 0.971 352 M CB 1.626 34.222 32.600 -0.006 0.000 1.657 352 M HN 0.227 nan 8.290 nan 0.000 0.470 353 E N 1.918 122.127 120.200 0.016 0.000 2.290 353 E HA 0.228 4.623 4.350 0.075 0.000 0.277 353 E C -0.918 175.706 176.600 0.039 0.000 1.035 353 E CA -0.315 56.099 56.400 0.024 0.000 0.873 353 E CB 0.614 30.323 29.700 0.014 0.000 1.029 353 E HN 0.452 nan 8.360 nan 0.000 0.419 354 I N 3.310 123.909 120.570 0.049 0.000 2.775 354 I HA -0.095 4.120 4.170 0.075 0.000 0.290 354 I C 0.697 176.840 176.117 0.044 0.000 1.203 354 I CA 0.286 61.621 61.300 0.059 0.000 1.433 354 I CB 0.664 38.704 38.000 0.067 0.000 1.354 354 I HN 0.461 nan 8.210 nan 0.000 0.579 355 S N 6.584 122.305 115.700 0.034 0.000 2.603 355 S HA 0.222 4.737 4.470 0.075 0.000 0.268 355 S C -2.173 172.429 174.600 0.003 0.000 1.317 355 S CA -0.916 57.283 58.200 -0.001 0.000 1.012 355 S CB 0.534 63.702 63.200 -0.054 0.000 0.926 355 S HN 0.420 nan 8.310 nan 0.000 0.539 356 P HA 0.144 nan 4.420 nan 0.000 0.263 356 P C 0.044 177.378 177.300 0.057 0.000 1.195 356 P CA 0.494 63.610 63.100 0.026 0.000 0.762 356 P CB -0.025 31.684 31.700 0.015 0.000 0.799 357 M N 0.102 119.769 119.600 0.113 0.000 2.939 357 M HA -0.226 4.300 4.480 0.075 0.000 0.202 357 M C -0.085 176.384 176.300 0.282 0.000 0.592 357 M CA 0.471 55.886 55.300 0.192 0.000 0.749 357 M CB -2.615 30.105 32.600 0.200 0.000 2.692 357 M HN 0.346 nan 8.290 nan 0.000 0.382 358 C N -0.264 119.169 119.300 0.222 0.000 3.336 358 C HA 0.201 4.707 4.460 0.075 0.000 0.291 358 C C 0.895 176.082 174.990 0.328 0.000 1.363 358 C CA -0.311 58.870 59.018 0.272 0.000 1.737 358 C CB -0.105 27.672 27.740 0.062 0.000 2.274 358 C HN 0.466 nan 8.230 nan 0.000 0.663 359 D N 1.932 122.475 120.400 0.239 0.000 2.456 359 D HA 0.081 4.766 4.640 0.075 0.000 0.219 359 D C 1.198 177.392 176.300 -0.176 0.000 1.126 359 D CA 0.018 54.050 54.000 0.053 0.000 0.890 359 D CB 0.728 41.570 40.800 0.069 0.000 1.025 359 D HN 0.510 nan 8.370 nan 0.000 0.511 360 K N 2.914 122.903 120.400 -0.686 0.000 2.442 360 K HA -0.153 4.212 4.320 0.075 0.000 0.198 360 K C 0.751 176.941 176.600 -0.683 0.000 1.044 360 K CA 0.967 56.455 56.287 -1.332 0.000 0.948 360 K CB 0.003 31.614 32.500 -1.481 0.000 0.762 360 K HN 0.412 nan 8.250 nan 0.000 0.472 361 H N 0.711 119.639 119.070 -0.236 0.000 2.525 361 H HA 0.140 4.741 4.556 0.076 0.000 0.275 361 H C 0.228 175.512 175.328 -0.074 0.000 0.984 361 H CA 0.457 56.427 56.048 -0.129 0.000 1.264 361 H CB 0.293 30.005 29.762 -0.083 0.000 1.432 361 H HN 0.251 nan 8.280 nan 0.000 0.549 362 N N 0.883 119.606 118.700 0.039 0.000 2.757 362 N HA 0.329 5.115 4.740 0.075 0.000 0.296 362 N C -0.803 174.745 175.510 0.062 0.000 1.874 362 N CA -0.009 53.072 53.050 0.051 0.000 0.885 362 N CB 1.415 39.939 38.487 0.062 0.000 1.242 362 N HN 0.102 nan 8.380 nan 0.000 0.488 363 A N 0.085 122.938 122.820 0.055 0.000 2.317 363 A HA 0.661 5.027 4.320 0.075 0.000 0.327 363 A C 0.180 177.830 177.584 0.111 0.000 1.178 363 A CA -0.423 51.698 52.037 0.140 0.000 0.817 363 A CB 0.776 19.923 19.000 0.244 0.000 1.189 363 A HN 0.134 nan 8.150 nan 0.000 0.489 364 S N 2.185 117.949 115.700 0.107 0.000 2.204 364 S HA 0.188 4.704 4.470 0.075 0.000 0.178 364 S C 1.165 175.797 174.600 0.053 0.000 1.493 364 S CA -0.438 57.804 58.200 0.070 0.000 1.266 364 S CB 0.496 63.727 63.200 0.052 0.000 1.232 364 S HN 0.536 nan 8.310 nan 0.000 0.406 365 V N 1.617 121.570 119.914 0.066 0.000 2.277 365 V HA -0.303 3.862 4.120 0.075 0.000 0.253 365 V C 2.297 178.360 176.094 -0.052 0.000 1.067 365 V CA 2.162 64.464 62.300 0.003 0.000 1.047 365 V CB -0.563 31.287 31.823 0.044 0.000 0.649 365 V HN 0.521 nan 8.190 nan 0.000 0.447 366 E N 0.062 120.278 120.200 0.025 0.000 2.031 366 E HA -0.189 4.206 4.350 0.075 0.000 0.193 366 E C 2.234 178.844 176.600 0.017 0.000 0.994 366 E CA 1.303 57.735 56.400 0.053 0.000 0.800 366 E CB -0.336 29.435 29.700 0.119 0.000 0.752 366 E HN 0.563 nan 8.360 nan 0.000 0.447 367 K N 0.332 120.752 120.400 0.033 0.000 2.063 367 K HA -0.101 4.265 4.320 0.075 0.000 0.208 367 K C 2.364 178.991 176.600 0.045 0.000 1.048 367 K CA 1.481 57.796 56.287 0.047 0.000 0.928 367 K CB -0.190 32.336 32.500 0.044 0.000 0.713 367 K HN -0.032 nan 8.250 nan 0.000 0.442 368 S N 0.979 116.686 115.700 0.013 0.000 2.370 368 S HA -0.161 4.354 4.470 0.075 0.000 0.226 368 S C 1.910 176.527 174.600 0.029 0.000 1.033 368 S CA 1.128 59.332 58.200 0.006 0.000 1.011 368 S CB -0.161 63.012 63.200 -0.044 0.000 0.852 368 S HN 0.267 nan 8.310 nan 0.000 0.457 369 Q N 0.645 120.405 119.800 -0.067 0.000 2.079 369 Q HA -0.009 4.376 4.340 0.075 0.000 0.200 369 Q C 2.463 178.550 176.000 0.144 0.000 0.974 369 Q CA 0.958 56.745 55.803 -0.027 0.000 0.840 369 Q CB -0.809 27.605 28.738 -0.540 0.000 0.898 369 Q HN 0.446 nan 8.270 nan 0.000 0.430 370 V N 0.283 120.265 119.914 0.112 0.000 2.343 370 V HA -0.185 3.980 4.120 0.075 0.000 0.247 370 V C 2.301 178.520 176.094 0.209 0.000 1.051 370 V CA 1.934 64.337 62.300 0.170 0.000 1.036 370 V CB -1.172 30.738 31.823 0.146 0.000 0.654 370 V HN 0.426 nan 8.190 nan 0.000 0.451 371 G N -0.851 108.086 108.800 0.227 0.000 2.402 371 G HA2 -0.284 3.721 3.960 0.075 0.000 0.216 371 G HA3 -0.284 3.721 3.960 0.075 0.000 0.216 371 G C 1.529 176.680 174.900 0.419 0.000 1.162 371 G CA 0.840 46.137 45.100 0.329 0.000 0.777 371 G HN 0.450 nan 8.290 nan 0.000 0.539 372 F N 1.630 121.663 119.950 0.138 0.000 2.126 372 F HA 0.009 4.582 4.527 0.076 0.000 0.299 372 F C 2.399 178.284 175.800 0.142 0.000 1.096 372 F CA 0.800 58.866 58.000 0.111 0.000 1.255 372 F CB -0.353 38.668 39.000 0.035 0.000 0.997 372 F HN 0.114 nan 8.300 nan 0.000 0.479 373 I N 0.002 120.613 120.570 0.070 0.000 2.252 373 I HA -0.275 3.940 4.170 0.075 0.000 0.245 373 I C 2.032 178.173 176.117 0.041 0.000 1.102 373 I CA 1.496 62.776 61.300 -0.033 0.000 1.385 373 I CB -0.551 37.496 38.000 0.078 0.000 1.064 373 I HN 0.055 nan 8.210 nan 0.000 0.414 374 D N 0.152 120.599 120.400 0.079 0.000 2.144 374 D HA -0.169 4.516 4.640 0.075 0.000 0.200 374 D C 1.877 178.051 176.300 -0.211 0.000 0.978 374 D CA 1.675 55.624 54.000 -0.084 0.000 0.833 374 D CB -0.155 40.554 40.800 -0.151 0.000 0.961 374 D HN 0.391 nan 8.370 nan 0.000 0.470 375 Y N -0.380 119.972 120.300 0.087 0.000 2.497 375 Y HA 0.264 4.859 4.550 0.075 0.000 0.265 375 Y C 2.056 178.031 175.900 0.125 0.000 1.111 375 Y CA 0.130 58.296 58.100 0.110 0.000 1.288 375 Y CB 0.522 39.054 38.460 0.120 0.000 1.082 375 Y HN -0.072 nan 8.280 nan 0.000 0.536 376 I N -2.764 117.905 120.570 0.166 0.000 3.669 376 I HA -0.054 4.162 4.170 0.075 0.000 0.255 376 I C 1.746 177.840 176.117 -0.038 0.000 1.144 376 I CA 0.230 61.563 61.300 0.056 0.000 1.447 376 I CB -0.340 37.635 38.000 -0.040 0.000 1.622 376 I HN -0.260 nan 8.210 nan 0.000 0.435 377 V N 1.569 121.323 119.914 -0.266 0.000 2.233 377 V HA -0.324 3.842 4.120 0.075 0.000 0.247 377 V C 2.508 178.663 176.094 0.102 0.000 1.050 377 V CA 2.369 64.572 62.300 -0.161 0.000 1.010 377 V CB -1.070 30.511 31.823 -0.404 0.000 0.637 377 V HN 0.483 nan 8.190 nan 0.000 0.444 378 H N 0.905 119.979 119.070 0.007 0.000 2.321 378 H HA -0.100 4.501 4.556 0.075 0.000 0.300 378 H C 0.099 175.484 175.328 0.095 0.000 1.087 378 H CA 2.323 58.412 56.048 0.067 0.000 1.319 378 H CB -1.074 28.697 29.762 0.015 0.000 1.379 378 H HN 0.319 nan 8.280 nan 0.000 0.501 379 P HA -0.154 nan 4.420 nan 0.000 0.215 379 P C 1.929 179.292 177.300 0.104 0.000 1.153 379 P CA 0.986 64.185 63.100 0.166 0.000 0.853 379 P CB -0.163 31.628 31.700 0.153 0.000 0.788 380 L N -1.875 119.410 121.223 0.103 0.000 2.027 380 L HA -0.030 4.355 4.340 0.075 0.000 0.206 380 L C 2.009 178.832 176.870 -0.078 0.000 1.074 380 L CA 1.748 56.596 54.840 0.014 0.000 0.745 380 L CB -1.413 40.635 42.059 -0.019 0.000 0.898 380 L HN -0.060 nan 8.230 nan 0.000 0.433 381 W N 0.351 121.622 121.300 -0.048 0.000 2.467 381 W HA -0.077 4.627 4.660 0.074 0.000 0.275 381 W C 2.621 179.111 176.519 -0.049 0.000 1.239 381 W CA 1.315 58.633 57.345 -0.045 0.000 1.266 381 W CB -0.077 29.298 29.460 -0.141 0.000 1.112 381 W HN 0.304 nan 8.180 nan 0.000 0.576 382 E N -0.302 119.919 120.200 0.035 0.000 2.051 382 E HA -0.190 4.205 4.350 0.075 0.000 0.192 382 E C 1.829 178.455 176.600 0.044 0.000 0.991 382 E CA 1.996 58.385 56.400 -0.018 0.000 0.799 382 E CB -0.086 29.596 29.700 -0.029 0.000 0.748 382 E HN 0.105 nan 8.360 nan 0.000 0.449 383 T N 0.667 115.249 114.554 0.047 0.000 2.777 383 T HA -0.162 4.233 4.350 0.075 0.000 0.266 383 T C 1.273 175.987 174.700 0.023 0.000 1.040 383 T CA 0.993 63.108 62.100 0.026 0.000 1.141 383 T CB -0.434 68.449 68.868 0.026 0.000 0.868 383 T HN 0.428 nan 8.240 nan 0.000 0.444 384 W N 2.166 123.391 121.300 -0.126 0.000 2.363 384 W HA -0.073 4.634 4.660 0.077 0.000 0.296 384 W C 2.449 178.934 176.519 -0.057 0.000 1.212 384 W CA 1.148 58.400 57.345 -0.155 0.000 1.260 384 W CB -0.459 28.779 29.460 -0.370 0.000 1.131 384 W HN 0.305 nan 8.180 nan 0.000 0.530 385 A N 0.693 123.587 122.820 0.122 0.000 1.902 385 A HA -0.243 4.122 4.320 0.075 0.000 0.217 385 A C 1.728 179.306 177.584 -0.010 0.000 1.181 385 A CA 2.081 54.165 52.037 0.078 0.000 0.623 385 A CB -1.048 18.030 19.000 0.130 0.000 0.818 385 A HN 0.214 nan 8.150 nan 0.000 0.443 386 D N -0.475 119.909 120.400 -0.027 0.000 2.117 386 D HA -0.125 4.560 4.640 0.075 0.000 0.197 386 D C 1.864 178.093 176.300 -0.118 0.000 0.987 386 D CA 1.306 55.275 54.000 -0.052 0.000 0.829 386 D CB -0.377 40.383 40.800 -0.066 0.000 0.961 386 D HN 0.352 nan 8.370 nan 0.000 0.460 387 L N 0.861 121.945 121.223 -0.231 0.000 2.079 387 L HA -0.141 4.244 4.340 0.075 0.000 0.210 387 L C 1.833 178.491 176.870 -0.354 0.000 1.081 387 L CA 1.415 56.054 54.840 -0.336 0.000 0.752 387 L CB -0.114 41.622 42.059 -0.537 0.000 0.896 387 L HN 0.044 nan 8.230 nan 0.000 0.433 388 V N -3.561 116.115 119.914 -0.397 0.000 3.214 388 V HA 0.201 4.366 4.120 0.075 0.000 0.330 388 V C 0.995 177.016 176.094 -0.121 0.000 1.403 388 V CA -0.674 61.456 62.300 -0.283 0.000 1.143 388 V CB -1.475 30.137 31.823 -0.352 0.000 1.098 388 V HN 0.398 nan 8.190 nan 0.000 0.463 389 H N 4.212 123.189 119.070 -0.154 0.000 3.173 389 H HA 0.048 4.649 4.556 0.075 0.000 0.311 389 H C -1.780 173.501 175.328 -0.079 0.000 0.972 389 H CA 0.520 56.511 56.048 -0.095 0.000 1.384 389 H CB 1.655 31.369 29.762 -0.081 0.000 1.349 389 H HN 0.379 nan 8.280 nan 0.000 0.582 390 P HA 0.110 nan 4.420 nan 0.000 0.276 390 P C 0.097 177.241 177.300 -0.258 0.000 1.585 390 P CA -0.259 62.456 63.100 -0.642 0.000 1.162 390 P CB 0.434 31.638 31.700 -0.828 0.000 1.556 391 D N 2.000 122.300 120.400 -0.166 0.000 2.149 391 D HA -0.161 4.525 4.640 0.075 0.000 0.194 391 D C 1.615 177.867 176.300 -0.080 0.000 1.001 391 D CA 1.756 55.696 54.000 -0.100 0.000 0.849 391 D CB -0.528 40.234 40.800 -0.062 0.000 0.939 391 D HN 0.245 nan 8.370 nan 0.000 0.449 392 A N 0.084 122.880 122.820 -0.040 0.000 2.462 392 A HA 0.120 4.485 4.320 0.075 0.000 0.261 392 A C 1.676 179.232 177.584 -0.047 0.000 1.323 392 A CA -0.107 51.915 52.037 -0.024 0.000 0.913 392 A CB 0.082 19.190 19.000 0.180 0.000 1.028 392 A HN -0.030 nan 8.150 nan 0.000 0.511 393 Q N 0.979 120.740 119.800 -0.065 0.000 2.096 393 Q HA -0.186 4.200 4.340 0.075 0.000 0.204 393 Q C 1.091 177.055 176.000 -0.060 0.000 0.982 393 Q CA 2.374 58.148 55.803 -0.048 0.000 0.850 393 Q CB -0.170 28.529 28.738 -0.064 0.000 0.901 393 Q HN 0.625 nan 8.270 nan 0.000 0.422 394 D N -0.549 119.799 120.400 -0.087 0.000 2.224 394 D HA -0.076 4.609 4.640 0.075 0.000 0.205 394 D C 1.841 178.065 176.300 -0.128 0.000 0.965 394 D CA 0.908 54.858 54.000 -0.083 0.000 0.852 394 D CB 0.061 40.817 40.800 -0.073 0.000 0.947 394 D HN 0.383 nan 8.370 nan 0.000 0.494 395 I N 0.487 120.918 120.570 -0.231 0.000 2.252 395 I HA -0.234 3.981 4.170 0.075 0.000 0.245 395 I C 2.367 178.320 176.117 -0.272 0.000 1.102 395 I CA 0.464 61.539 61.300 -0.376 0.000 1.385 395 I CB -0.054 37.532 38.000 -0.690 0.000 1.064 395 I HN -0.014 nan 8.210 nan 0.000 0.414 396 L N 0.834 121.957 121.223 -0.166 0.000 2.056 396 L HA -0.221 4.164 4.340 0.075 0.000 0.207 396 L C 1.936 178.781 176.870 -0.042 0.000 1.078 396 L CA 1.968 56.748 54.840 -0.100 0.000 0.749 396 L CB -0.727 41.314 42.059 -0.030 0.000 0.901 396 L HN 0.169 nan 8.230 nan 0.000 0.433 397 D N -1.289 119.095 120.400 -0.027 0.000 2.117 397 D HA -0.158 4.527 4.640 0.075 0.000 0.197 397 D C 2.050 178.358 176.300 0.013 0.000 0.987 397 D CA 1.787 55.792 54.000 0.009 0.000 0.829 397 D CB -0.221 40.582 40.800 0.005 0.000 0.961 397 D HN 0.341 nan 8.370 nan 0.000 0.460 398 T N 1.173 115.717 114.554 -0.016 0.000 2.821 398 T HA -0.112 4.283 4.350 0.075 0.000 0.267 398 T C 1.898 176.601 174.700 0.006 0.000 1.046 398 T CA 0.349 62.451 62.100 0.004 0.000 1.139 398 T CB -0.254 68.616 68.868 0.003 0.000 0.871 398 T HN 0.035 nan 8.240 nan 0.000 0.454 399 L N 1.653 122.847 121.223 -0.048 0.000 2.042 399 L HA -0.086 4.299 4.340 0.075 0.000 0.210 399 L C 2.189 179.106 176.870 0.078 0.000 1.076 399 L CA 1.831 56.644 54.840 -0.046 0.000 0.749 399 L CB -0.612 41.378 42.059 -0.115 0.000 0.893 399 L HN 0.266 nan 8.230 nan 0.000 0.432 400 E N -0.854 119.409 120.200 0.105 0.000 2.107 400 E HA -0.182 4.213 4.350 0.075 0.000 0.191 400 E C 1.749 178.426 176.600 0.129 0.000 0.982 400 E CA 1.068 57.547 56.400 0.131 0.000 0.809 400 E CB -0.134 29.641 29.700 0.124 0.000 0.756 400 E HN 0.541 nan 8.360 nan 0.000 0.459 401 D N 0.741 121.210 120.400 0.115 0.000 2.097 401 D HA -0.113 4.572 4.640 0.075 0.000 0.197 401 D C 1.651 178.073 176.300 0.202 0.000 0.984 401 D CA 0.796 54.875 54.000 0.131 0.000 0.826 401 D CB -0.290 40.569 40.800 0.099 0.000 0.973 401 D HN 0.069 nan 8.370 nan 0.000 0.460 402 N N 0.689 119.523 118.700 0.223 0.000 2.166 402 N HA -0.131 4.655 4.740 0.075 0.000 0.186 402 N C 1.767 177.569 175.510 0.487 0.000 1.019 402 N CA 0.411 53.683 53.050 0.371 0.000 0.856 402 N CB -0.200 38.542 38.487 0.425 0.000 0.993 402 N HN 0.118 nan 8.380 nan 0.000 0.426 403 R N 1.538 122.253 120.500 0.358 0.000 2.081 403 R HA -0.081 4.304 4.340 0.075 0.000 0.235 403 R C 1.135 177.605 176.300 0.283 0.000 1.131 403 R CA 1.162 57.461 56.100 0.332 0.000 0.960 403 R CB -0.013 30.410 30.300 0.206 0.000 0.856 403 R HN 0.195 nan 8.270 nan 0.000 0.436 404 E N -0.744 119.590 120.200 0.223 0.000 2.107 404 E HA -0.186 4.209 4.350 0.075 0.000 0.191 404 E C 1.611 178.303 176.600 0.153 0.000 0.982 404 E CA 0.792 57.285 56.400 0.156 0.000 0.809 404 E CB -0.632 29.140 29.700 0.120 0.000 0.756 404 E HN 0.404 nan 8.360 nan 0.000 0.459 405 W N 0.983 122.319 121.300 0.060 0.000 2.333 405 W HA -0.277 4.428 4.660 0.075 0.000 0.316 405 W C 2.012 178.507 176.519 -0.039 0.000 1.215 405 W CA 1.724 59.055 57.345 -0.024 0.000 1.278 405 W CB -0.681 28.720 29.460 -0.097 0.000 1.154 405 W HN 0.047 nan 8.180 nan 0.000 0.486 406 Y N 0.678 121.104 120.300 0.210 0.000 2.224 406 Y HA -0.298 4.297 4.550 0.075 0.000 0.289 406 Y C 2.678 178.498 175.900 -0.132 0.000 1.146 406 Y CA 2.294 60.392 58.100 -0.002 0.000 1.182 406 Y CB -1.277 37.310 38.460 0.211 0.000 0.983 406 Y HN 0.113 nan 8.280 nan 0.000 0.524 407 Q N 0.441 120.305 119.800 0.107 0.000 2.061 407 Q HA -0.176 4.209 4.340 0.075 0.000 0.204 407 Q C 2.249 178.208 176.000 -0.068 0.000 0.984 407 Q CA 2.342 58.168 55.803 0.038 0.000 0.846 407 Q CB -0.559 28.214 28.738 0.057 0.000 0.902 407 Q HN 0.382 nan 8.270 nan 0.000 0.421 408 S N -2.047 113.559 115.700 -0.158 0.000 2.603 408 S HA -0.006 4.509 4.470 0.075 0.000 0.229 408 S C 1.165 175.579 174.600 -0.309 0.000 0.972 408 S CA 0.851 58.928 58.200 -0.205 0.000 0.935 408 S CB -0.144 62.928 63.200 -0.214 0.000 0.769 408 S HN 0.374 nan 8.310 nan 0.000 0.536 409 T N 1.718 116.038 114.554 -0.390 0.000 3.040 409 T HA 0.391 4.786 4.350 0.075 0.000 0.250 409 T C 0.463 175.058 174.700 -0.175 0.000 1.058 409 T CA -0.298 61.552 62.100 -0.416 0.000 0.988 409 T CB -0.185 68.250 68.868 -0.722 0.000 0.993 409 T HN 0.418 nan 8.240 nan 0.000 0.519 410 I N 4.869 125.377 120.570 -0.102 0.000 2.505 410 I HA 0.139 4.354 4.170 0.075 0.000 0.287 410 I C -1.851 174.244 176.117 -0.037 0.000 1.104 410 I CA -1.965 59.314 61.300 -0.035 0.000 1.387 410 I CB 0.367 38.363 38.000 -0.006 0.000 1.404 410 I HN -0.043 nan 8.210 nan 0.000 0.528 411 P HA 0.100 nan 4.420 nan 0.000 0.268 411 P C -0.956 176.338 177.300 -0.010 0.000 1.204 411 P CA -0.080 63.009 63.100 -0.018 0.000 0.768 411 P CB 0.971 32.666 31.700 -0.007 0.000 0.842 412 Q N 0.000 119.793 119.800 -0.012 0.000 2.315 412 Q HA 0.000 4.385 4.340 0.075 0.000 0.214 412 Q CA 0.000 55.799 55.803 -0.006 0.000 1.022 412 Q CB 0.000 28.733 28.738 -0.009 0.000 1.108 412 Q HN 0.000 nan 8.270 nan 0.000 0.481