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 2tsc_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKQYLELMQK VLDEGTQKND RTGTGTLSIF GHQMRFNLQD GFPLVTTKRC DATA SEQUENCE HLRSIIHELL WFLQGDTNIA YLHENNVTIW DEWADENGDL GPVYGKQWRA DATA SEQUENCE WPTPDGRHID QITTVLNQLK NDPDSRRIIV SAWNVGELDK MALAPCHAFF DATA SEQUENCE QFYVADGKLS CQLYQRSCDV FLGLPFNIAS YALLVHMMAQ QCDLEVGDFV DATA SEQUENCE WTGGDTHLYS NHMDQTHLQL SREPRPLPKL IIKRAPESIF DYRFEDFEIE DATA SEQUENCE GYDPHPGIKA PVAI VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.405 176.300 0.175 0.000 1.140 1 M CA 0.000 55.408 55.300 0.180 0.000 0.988 1 M CB 0.000 32.722 32.600 0.204 0.000 1.302 2 K N 1.163 121.640 120.400 0.129 0.000 2.015 2 K HA -0.257 4.063 4.320 0.001 0.000 0.220 2 K C 1.436 178.081 176.600 0.074 0.000 1.055 2 K CA 2.966 59.303 56.287 0.082 0.000 0.951 2 K CB 0.032 32.566 32.500 0.057 0.000 0.725 2 K HN 0.665 nan 8.250 nan 0.000 0.449 3 Q N -0.769 119.082 119.800 0.085 0.000 2.077 3 Q HA -0.218 4.123 4.340 0.001 0.000 0.206 3 Q C 2.006 178.072 176.000 0.109 0.000 0.989 3 Q CA 2.356 58.189 55.803 0.049 0.000 0.853 3 Q CB -0.443 28.251 28.738 -0.073 0.000 0.907 3 Q HN 0.568 nan 8.270 nan 0.000 0.418 4 Y N 0.430 120.758 120.300 0.047 0.000 2.200 4 Y HA -0.188 4.362 4.550 0.001 0.000 0.290 4 Y C 1.652 177.522 175.900 -0.049 0.000 1.137 4 Y CA 1.168 59.254 58.100 -0.023 0.000 1.163 4 Y CB 0.024 38.476 38.460 -0.013 0.000 0.988 4 Y HN 0.030 nan 8.280 nan 0.000 0.518 5 L N 0.247 121.379 121.223 -0.152 0.000 2.046 5 L HA -0.210 4.131 4.340 0.001 0.000 0.208 5 L C 2.194 178.973 176.870 -0.153 0.000 1.077 5 L CA 1.810 56.527 54.840 -0.204 0.000 0.747 5 L CB -0.550 41.471 42.059 -0.063 0.000 0.896 5 L HN 0.320 nan 8.230 nan 0.000 0.432 6 E N -0.042 120.110 120.200 -0.080 0.000 2.208 6 E HA -0.180 4.171 4.350 0.001 0.000 0.193 6 E C 2.234 178.782 176.600 -0.088 0.000 0.988 6 E CA 0.540 56.908 56.400 -0.053 0.000 0.828 6 E CB -0.009 29.689 29.700 -0.004 0.000 0.763 6 E HN 0.387 nan 8.360 nan 0.000 0.478 7 L N 0.557 121.689 121.223 -0.151 0.000 2.027 7 L HA -0.140 4.201 4.340 0.001 0.000 0.206 7 L C 2.276 178.988 176.870 -0.265 0.000 1.074 7 L CA 1.442 56.111 54.840 -0.285 0.000 0.745 7 L CB -0.211 41.623 42.059 -0.375 0.000 0.898 7 L HN 0.298 nan 8.230 nan 0.000 0.433 8 M N -0.482 118.934 119.600 -0.307 0.000 2.080 8 M HA -0.292 4.189 4.480 0.001 0.000 0.260 8 M C 2.204 178.406 176.300 -0.164 0.000 1.068 8 M CA 1.991 57.126 55.300 -0.276 0.000 1.109 8 M CB -0.108 32.240 32.600 -0.420 0.000 1.342 8 M HN 0.271 nan 8.290 nan 0.000 0.405 9 Q N 0.569 120.293 119.800 -0.127 0.000 2.124 9 Q HA -0.200 4.141 4.340 0.001 0.000 0.202 9 Q C 1.786 177.762 176.000 -0.042 0.000 0.977 9 Q CA 1.836 57.603 55.803 -0.061 0.000 0.850 9 Q CB -0.197 28.518 28.738 -0.038 0.000 0.901 9 Q HN 0.400 nan 8.270 nan 0.000 0.429 10 K N -0.786 119.579 120.400 -0.058 0.000 2.025 10 K HA -0.116 4.205 4.320 0.001 0.000 0.207 10 K C 1.951 178.534 176.600 -0.028 0.000 1.049 10 K CA 1.386 57.654 56.287 -0.033 0.000 0.933 10 K CB -0.384 32.089 32.500 -0.046 0.000 0.714 10 K HN 0.229 nan 8.250 nan 0.000 0.438 11 V N 1.295 121.177 119.914 -0.054 0.000 2.343 11 V HA -0.222 3.899 4.120 0.001 0.000 0.247 11 V C 1.966 178.056 176.094 -0.007 0.000 1.051 11 V CA 1.647 63.931 62.300 -0.026 0.000 1.036 11 V CB -0.281 31.527 31.823 -0.026 0.000 0.654 11 V HN 0.336 nan 8.190 nan 0.000 0.451 12 L N 0.098 121.314 121.223 -0.011 0.000 2.046 12 L HA -0.111 4.230 4.340 0.001 0.000 0.208 12 L C 2.519 179.408 176.870 0.031 0.000 1.077 12 L CA 2.051 56.903 54.840 0.020 0.000 0.747 12 L CB -0.792 41.286 42.059 0.032 0.000 0.896 12 L HN 0.344 nan 8.230 nan 0.000 0.432 13 D N -0.243 120.170 120.400 0.022 0.000 2.137 13 D HA -0.115 4.526 4.640 0.001 0.000 0.202 13 D C 1.738 178.052 176.300 0.023 0.000 0.970 13 D CA 1.139 55.153 54.000 0.023 0.000 0.837 13 D CB 0.108 40.919 40.800 0.019 0.000 0.981 13 D HN 0.386 nan 8.370 nan 0.000 0.475 14 E N 0.096 120.310 120.200 0.023 0.000 2.526 14 E HA 0.232 4.583 4.350 0.001 0.000 0.208 14 E C 0.954 177.575 176.600 0.034 0.000 0.997 14 E CA -0.303 56.115 56.400 0.030 0.000 0.961 14 E CB 1.064 30.786 29.700 0.038 0.000 1.030 14 E HN 0.029 nan 8.360 nan 0.000 0.483 15 G N 1.029 109.847 108.800 0.030 0.000 2.614 15 G HA2 0.147 4.108 3.960 0.001 0.000 0.239 15 G HA3 0.147 4.108 3.960 0.001 0.000 0.239 15 G C -0.251 174.666 174.900 0.028 0.000 1.240 15 G CA 0.084 45.203 45.100 0.032 0.000 0.842 15 G HN 0.010 nan 8.290 nan 0.000 0.584 16 T N -0.227 114.342 114.554 0.025 0.000 2.876 16 T HA 0.406 4.757 4.350 0.001 0.000 0.289 16 T C -0.206 174.496 174.700 0.004 0.000 1.014 16 T CA -0.587 61.522 62.100 0.014 0.000 0.986 16 T CB 1.300 70.176 68.868 0.013 0.000 1.021 16 T HN 0.504 nan 8.240 nan 0.000 0.458 17 Q N 3.209 123.009 119.800 0.001 0.000 2.286 17 Q HA 0.325 4.666 4.340 0.001 0.000 0.267 17 Q C -0.269 175.721 176.000 -0.016 0.000 1.028 17 Q CA 0.261 56.060 55.803 -0.007 0.000 0.901 17 Q CB 0.717 29.453 28.738 -0.002 0.000 1.183 17 Q HN 0.422 nan 8.270 nan 0.000 0.392 18 K N 2.019 122.401 120.400 -0.030 0.000 2.395 18 K HA 0.395 4.716 4.320 0.001 0.000 0.247 18 K C -0.672 175.903 176.600 -0.042 0.000 0.973 18 K CA -0.948 55.315 56.287 -0.039 0.000 0.828 18 K CB 1.706 34.172 32.500 -0.057 0.000 1.272 18 K HN 0.504 nan 8.250 nan 0.000 0.439 19 N N 1.995 120.677 118.700 -0.031 0.000 2.508 19 N HA 0.149 4.890 4.740 0.001 0.000 0.285 19 N C -1.195 174.299 175.510 -0.026 0.000 1.144 19 N CA 0.056 53.096 53.050 -0.016 0.000 0.978 19 N CB 1.191 39.675 38.487 -0.005 0.000 1.180 19 N HN 0.632 nan 8.380 nan 0.000 0.484 20 D N -0.797 119.604 120.400 0.000 0.000 2.566 20 D HA 0.182 4.823 4.640 0.001 0.000 0.254 20 D C 0.745 177.076 176.300 0.053 0.000 1.090 20 D CA -0.513 53.490 54.000 0.005 0.000 1.034 20 D CB 1.403 42.180 40.800 -0.039 0.000 1.434 20 D HN 0.537 nan 8.370 nan 0.000 0.509 21 R N -0.759 119.782 120.500 0.069 0.000 2.105 21 R HA -0.151 4.190 4.340 0.001 0.000 0.239 21 R C 1.792 178.154 176.300 0.103 0.000 1.135 21 R CA 2.222 58.373 56.100 0.085 0.000 0.967 21 R CB -1.503 28.856 30.300 0.097 0.000 0.861 21 R HN 0.554 nan 8.270 nan 0.000 0.442 22 T N -2.850 111.788 114.554 0.140 0.000 3.025 22 T HA 0.051 4.401 4.350 0.001 0.000 0.270 22 T C 1.635 176.391 174.700 0.093 0.000 1.126 22 T CA 0.941 63.119 62.100 0.130 0.000 1.105 22 T CB -0.331 68.618 68.868 0.136 0.000 0.884 22 T HN 0.652 nan 8.240 nan 0.000 0.522 23 G N 0.005 108.860 108.800 0.091 0.000 2.179 23 G HA2 -0.321 3.640 3.960 0.001 0.000 0.260 23 G HA3 -0.321 3.640 3.960 0.001 0.000 0.260 23 G C 0.954 175.897 174.900 0.072 0.000 0.977 23 G CA 0.730 45.869 45.100 0.065 0.000 0.641 23 G HN 0.593 nan 8.290 nan 0.000 0.533 24 T N 0.098 114.722 114.554 0.117 0.000 2.851 24 T HA 0.420 4.771 4.350 0.001 0.000 0.262 24 T C 1.634 176.407 174.700 0.122 0.000 1.043 24 T CA 1.733 63.911 62.100 0.131 0.000 1.140 24 T CB -0.125 68.846 68.868 0.171 0.000 0.872 24 T HN 2.226 nan 8.240 nan 0.000 0.446 25 G N 1.514 110.379 108.800 0.108 0.000 2.907 25 G HA2 0.167 4.127 3.960 0.001 0.000 0.686 25 G HA3 0.167 4.127 3.960 0.001 0.000 0.686 25 G C -0.239 174.649 174.900 -0.020 0.000 1.115 25 G CA -0.542 44.575 45.100 0.027 0.000 0.760 25 G HN 0.747 nan 8.290 nan 0.000 0.620 26 T N -0.540 113.949 114.554 -0.109 0.000 2.864 26 T HA 0.816 5.167 4.350 0.001 0.000 0.289 26 T C -0.210 174.446 174.700 -0.073 0.000 1.082 26 T CA -1.006 60.992 62.100 -0.170 0.000 1.009 26 T CB 2.300 70.948 68.868 -0.367 0.000 1.234 26 T HN 1.225 nan 8.240 nan 0.000 0.526 27 L N 2.153 123.349 121.223 -0.044 0.000 2.305 27 L HA 0.687 5.028 4.340 0.001 0.000 0.284 27 L C -0.302 176.578 176.870 0.017 0.000 1.013 27 L CA -0.428 54.409 54.840 -0.005 0.000 0.819 27 L CB 1.495 43.560 42.059 0.009 0.000 1.227 27 L HN 1.080 nan 8.230 nan 0.000 0.417 28 S N 5.660 121.378 115.700 0.030 0.000 2.588 28 S HA 0.763 5.233 4.470 0.001 0.000 0.275 28 S C -0.781 173.872 174.600 0.088 0.000 1.130 28 S CA -0.736 57.511 58.200 0.078 0.000 0.855 28 S CB 2.150 65.392 63.200 0.071 0.000 1.116 28 S HN 0.569 nan 8.310 nan 0.000 0.472 29 I N -0.623 120.021 120.570 0.123 0.000 3.108 29 I HA 0.802 4.973 4.170 0.001 0.000 0.312 29 I C -1.546 174.715 176.117 0.241 0.000 1.095 29 I CA -1.342 60.044 61.300 0.144 0.000 1.000 29 I CB 2.051 40.113 38.000 0.104 0.000 1.229 29 I HN 0.699 nan 8.210 nan 0.000 0.454 30 F N 2.138 122.120 119.950 0.053 0.000 2.553 30 F HA 0.707 5.235 4.527 0.001 0.000 0.335 30 F C 0.176 176.004 175.800 0.046 0.000 1.148 30 F CA 0.054 58.082 58.000 0.046 0.000 0.963 30 F CB 1.410 40.429 39.000 0.032 0.000 1.217 30 F HN 1.003 nan 8.300 nan 0.000 0.441 31 G N 5.216 113.795 108.800 -0.367 0.000 3.409 31 G HA2 -0.004 3.957 3.960 0.001 0.000 0.686 31 G HA3 -0.004 3.957 3.960 0.001 0.000 0.686 31 G C -1.812 173.045 174.900 -0.072 0.000 1.017 31 G CA -0.375 44.497 45.100 -0.379 0.000 0.854 31 G HN 1.130 nan 8.290 nan 0.000 0.508 32 H N 1.625 120.590 119.070 -0.174 0.000 3.037 32 H HA 0.749 5.306 4.556 0.001 0.000 0.355 32 H C -1.118 174.179 175.328 -0.052 0.000 1.263 32 H CA -0.470 55.562 56.048 -0.027 0.000 1.129 32 H CB 2.508 32.363 29.762 0.155 0.000 1.861 32 H HN 0.791 nan 8.280 nan 0.000 0.546 33 Q N 3.924 123.353 119.800 -0.620 0.000 2.284 33 Q HA 0.474 4.815 4.340 0.001 0.000 0.269 33 Q C -1.503 174.312 176.000 -0.309 0.000 1.026 33 Q CA -0.794 54.830 55.803 -0.300 0.000 0.831 33 Q CB 2.190 30.771 28.738 -0.260 0.000 1.322 33 Q HN 0.651 nan 8.270 nan 0.000 0.419 34 M N 1.602 121.181 119.600 -0.035 0.000 2.619 34 M HA 0.697 5.178 4.480 0.001 0.000 0.297 34 M C -1.325 174.807 176.300 -0.280 0.000 1.229 34 M CA -1.068 54.142 55.300 -0.150 0.000 0.860 34 M CB 2.726 35.250 32.600 -0.127 0.000 1.741 34 M HN 0.626 nan 8.290 nan 0.000 0.462 35 R N 1.391 121.613 120.500 -0.463 0.000 2.686 35 R HA 0.759 5.100 4.340 0.001 0.000 0.283 35 R C -2.370 173.618 176.300 -0.520 0.000 0.978 35 R CA -0.409 55.477 56.100 -0.357 0.000 0.897 35 R CB 1.918 32.102 30.300 -0.194 0.000 1.192 35 R HN 0.771 nan 8.270 nan 0.000 0.457 36 F N 2.054 122.029 119.950 0.041 0.000 2.499 36 F HA 0.329 4.857 4.527 0.001 0.000 0.333 36 F C 0.104 175.949 175.800 0.074 0.000 1.138 36 F CA -0.753 57.288 58.000 0.069 0.000 0.945 36 F CB 1.904 40.968 39.000 0.107 0.000 1.181 36 F HN 0.534 nan 8.300 nan 0.000 0.435 37 N N 4.049 122.863 118.700 0.189 0.000 2.411 37 N HA 0.220 4.961 4.740 0.001 0.000 0.259 37 N C 0.693 176.300 175.510 0.163 0.000 1.103 37 N CA -0.321 52.817 53.050 0.145 0.000 0.954 37 N CB 0.750 39.293 38.487 0.092 0.000 1.085 37 N HN 0.734 nan 8.380 nan 0.000 0.485 38 L N 2.608 123.924 121.223 0.155 0.000 2.622 38 L HA -0.079 4.261 4.340 0.001 0.000 0.233 38 L C 2.072 179.035 176.870 0.154 0.000 1.156 38 L CA 0.548 55.479 54.840 0.152 0.000 0.866 38 L CB -0.320 41.809 42.059 0.116 0.000 0.980 38 L HN 0.712 nan 8.230 nan 0.000 0.448 39 Q N -0.183 119.689 119.800 0.120 0.000 2.331 39 Q HA -0.110 4.231 4.340 0.001 0.000 0.203 39 Q C 1.314 177.377 176.000 0.106 0.000 0.944 39 Q CA 0.701 56.568 55.803 0.107 0.000 0.892 39 Q CB 0.310 29.096 28.738 0.081 0.000 0.983 39 Q HN 0.499 nan 8.270 nan 0.000 0.482 40 D N -0.469 119.996 120.400 0.108 0.000 2.277 40 D HA 0.053 4.694 4.640 0.001 0.000 0.208 40 D C 0.795 177.158 176.300 0.105 0.000 0.962 40 D CA 1.080 55.138 54.000 0.097 0.000 0.865 40 D CB 0.603 41.459 40.800 0.092 0.000 0.939 40 D HN 0.285 nan 8.370 nan 0.000 0.510 41 G N -0.101 108.776 108.800 0.128 0.000 2.350 41 G HA2 0.125 4.086 3.960 0.001 0.000 0.304 41 G HA3 0.125 4.086 3.960 0.001 0.000 0.304 41 G C -1.760 173.231 174.900 0.152 0.000 1.421 41 G CA -1.122 44.057 45.100 0.132 0.000 0.934 41 G HN 0.039 nan 8.290 nan 0.000 0.632 42 F N 3.077 123.018 119.950 -0.016 0.000 2.438 42 F HA 0.551 5.079 4.527 0.001 0.000 0.356 42 F C -1.277 174.451 175.800 -0.120 0.000 1.099 42 F CA -1.923 56.028 58.000 -0.082 0.000 1.185 42 F CB 1.638 40.527 39.000 -0.186 0.000 1.115 42 F HN 0.187 nan 8.300 nan 0.000 0.526 43 P HA 0.034 nan 4.420 nan 0.000 0.235 43 P C -0.955 175.952 177.300 -0.654 0.000 1.765 43 P CA 0.046 62.775 63.100 -0.619 0.000 1.034 43 P CB 0.140 31.400 31.700 -0.733 0.000 1.984 44 L N 4.097 125.087 121.223 -0.388 0.000 2.287 44 L HA 0.289 4.630 4.340 0.001 0.000 0.287 44 L C 0.177 176.948 176.870 -0.165 0.000 1.022 44 L CA -1.029 53.619 54.840 -0.320 0.000 0.814 44 L CB 1.532 43.420 42.059 -0.285 0.000 1.217 44 L HN 0.027 nan 8.230 nan 0.000 0.420 45 V N 2.792 122.596 119.914 -0.184 0.000 2.720 45 V HA 0.161 4.282 4.120 0.001 0.000 0.307 45 V C 1.079 177.275 176.094 0.171 0.000 1.071 45 V CA 0.907 63.172 62.300 -0.058 0.000 1.199 45 V CB 0.428 32.136 31.823 -0.191 0.000 0.900 45 V HN 1.063 nan 8.190 nan 0.000 0.494 46 T N -0.143 114.511 114.554 0.166 0.000 3.014 46 T HA -0.003 4.348 4.350 0.001 0.000 0.250 46 T C 1.380 176.177 174.700 0.161 0.000 1.060 46 T CA 0.674 62.872 62.100 0.164 0.000 1.040 46 T CB -0.436 68.516 68.868 0.139 0.000 0.971 46 T HN 1.112 nan 8.240 nan 0.000 0.497 47 T N 0.379 115.019 114.554 0.145 0.000 3.118 47 T HA 0.221 4.572 4.350 0.001 0.000 0.260 47 T C 0.433 175.169 174.700 0.061 0.000 1.139 47 T CA -0.167 61.986 62.100 0.088 0.000 1.085 47 T CB -0.533 68.345 68.868 0.016 0.000 0.934 47 T HN 0.760 nan 8.240 nan 0.000 0.518 48 K N 0.263 120.706 120.400 0.071 0.000 2.532 48 K HA 0.552 4.873 4.320 0.001 0.000 0.265 48 K C -1.075 175.551 176.600 0.043 0.000 0.948 48 K CA -1.329 54.991 56.287 0.056 0.000 0.842 48 K CB 1.805 34.327 32.500 0.037 0.000 1.392 48 K HN 0.029 nan 8.250 nan 0.000 0.436 49 R N 1.486 122.003 120.500 0.029 0.000 2.347 49 R HA 0.271 4.612 4.340 0.001 0.000 0.304 49 R C -1.032 175.293 176.300 0.040 0.000 1.072 49 R CA -0.224 55.873 56.100 -0.005 0.000 0.980 49 R CB 0.295 30.566 30.300 -0.049 0.000 0.986 49 R HN 0.733 nan 8.270 nan 0.000 0.448 50 C N 3.121 122.477 119.300 0.093 0.000 2.401 50 C HA 0.454 4.915 4.460 0.001 0.000 0.356 50 C C -0.450 174.424 174.990 -0.194 0.000 1.192 50 C CA -0.700 58.319 59.018 0.001 0.000 2.028 50 C CB 1.209 28.911 27.740 -0.063 0.000 2.344 50 C HN 0.768 nan 8.230 nan 0.000 0.525 51 H N 2.469 121.536 119.070 -0.005 0.000 2.638 51 H HA 0.212 4.769 4.556 0.002 0.000 0.303 51 H C 0.501 175.760 175.328 -0.114 0.000 1.034 51 H CA -0.374 55.665 56.048 -0.014 0.000 1.225 51 H CB 1.191 30.969 29.762 0.027 0.000 1.394 51 H HN 0.491 nan 8.280 nan 0.000 0.477 52 L N 2.401 123.577 121.223 -0.079 0.000 2.093 52 L HA -0.134 4.207 4.340 0.001 0.000 0.208 52 L C 2.600 179.455 176.870 -0.026 0.000 1.085 52 L CA 1.181 55.933 54.840 -0.147 0.000 0.755 52 L CB -0.646 41.297 42.059 -0.193 0.000 0.904 52 L HN 0.575 nan 8.230 nan 0.000 0.435 53 R N 0.562 121.134 120.500 0.121 0.000 2.159 53 R HA -0.270 4.071 4.340 0.001 0.000 0.249 53 R C 2.494 178.855 176.300 0.101 0.000 1.136 53 R CA 2.724 58.916 56.100 0.153 0.000 0.951 53 R CB -0.117 30.249 30.300 0.109 0.000 0.876 53 R HN 0.513 nan 8.270 nan 0.000 0.440 54 S N -0.406 115.341 115.700 0.079 0.000 2.414 54 S HA -0.040 4.431 4.470 0.001 0.000 0.227 54 S C 2.094 176.739 174.600 0.075 0.000 1.022 54 S CA 0.974 59.261 58.200 0.145 0.000 0.958 54 S CB -0.317 63.046 63.200 0.272 0.000 0.797 54 S HN 0.404 nan 8.310 nan 0.000 0.493 55 I N 1.435 121.831 120.570 -0.290 0.000 2.202 55 I HA -0.122 4.049 4.170 0.001 0.000 0.242 55 I C 2.360 178.349 176.117 -0.214 0.000 1.091 55 I CA 1.324 62.331 61.300 -0.488 0.000 1.368 55 I CB -0.431 37.160 38.000 -0.681 0.000 1.058 55 I HN 0.271 nan 8.210 nan 0.000 0.410 56 I N -0.112 120.336 120.570 -0.204 0.000 2.163 56 I HA -0.291 3.880 4.170 0.001 0.000 0.240 56 I C 2.681 178.723 176.117 -0.124 0.000 1.081 56 I CA 1.290 62.455 61.300 -0.225 0.000 1.353 56 I CB -0.740 37.103 38.000 -0.262 0.000 1.054 56 I HN 0.253 nan 8.210 nan 0.000 0.407 57 H N 0.535 119.664 119.070 0.099 0.000 2.352 57 H HA -0.197 4.360 4.556 0.002 0.000 0.299 57 H C 2.120 177.545 175.328 0.163 0.000 1.097 57 H CA 1.677 57.820 56.048 0.157 0.000 1.311 57 H CB -0.275 29.476 29.762 -0.018 0.000 1.377 57 H HN 0.442 nan 8.280 nan 0.000 0.504 58 E N 0.689 120.977 120.200 0.147 0.000 2.110 58 E HA -0.129 4.221 4.350 0.001 0.000 0.193 58 E C 2.358 178.788 176.600 -0.284 0.000 0.988 58 E CA 0.281 56.686 56.400 0.008 0.000 0.804 58 E CB -0.012 29.736 29.700 0.079 0.000 0.745 58 E HN 0.308 nan 8.360 nan 0.000 0.458 59 L N 0.528 121.635 121.223 -0.194 0.000 2.093 59 L HA -0.178 4.163 4.340 0.001 0.000 0.208 59 L C 2.313 179.222 176.870 0.064 0.000 1.085 59 L CA 0.673 55.436 54.840 -0.130 0.000 0.755 59 L CB -0.148 41.873 42.059 -0.062 0.000 0.904 59 L HN 0.262 nan 8.230 nan 0.000 0.435 60 L N -1.114 120.196 121.223 0.145 0.000 2.046 60 L HA -0.228 4.113 4.340 0.001 0.000 0.208 60 L C 2.114 179.085 176.870 0.169 0.000 1.077 60 L CA 1.824 56.795 54.840 0.218 0.000 0.747 60 L CB -1.170 41.069 42.059 0.301 0.000 0.896 60 L HN 0.424 nan 8.230 nan 0.000 0.432 61 W N -0.188 121.057 121.300 -0.090 0.000 2.355 61 W HA -0.233 4.427 4.660 -0.000 0.000 0.309 61 W C 2.438 178.949 176.519 -0.014 0.000 1.206 61 W CA 1.602 58.843 57.345 -0.173 0.000 1.284 61 W CB -0.620 28.811 29.460 -0.047 0.000 1.145 61 W HN 0.117 nan 8.180 nan 0.000 0.502 62 F N 0.035 119.950 119.950 -0.059 0.000 2.146 62 F HA -0.223 4.305 4.527 0.001 0.000 0.298 62 F C 2.332 178.114 175.800 -0.029 0.000 1.096 62 F CA 0.870 58.658 58.000 -0.354 0.000 1.275 62 F CB -0.847 37.781 39.000 -0.620 0.000 1.008 62 F HN -0.205 nan 8.300 nan 0.000 0.480 63 L N -0.222 121.242 121.223 0.403 0.000 2.187 63 L HA -0.228 4.113 4.340 0.001 0.000 0.213 63 L C 2.300 179.388 176.870 0.363 0.000 1.100 63 L CA 0.802 55.949 54.840 0.511 0.000 0.765 63 L CB -0.547 41.810 42.059 0.496 0.000 0.904 63 L HN 0.170 nan 8.230 nan 0.000 0.437 64 Q N -0.155 119.740 119.800 0.158 0.000 2.369 64 Q HA -0.010 4.331 4.340 0.001 0.000 0.206 64 Q C 1.762 177.726 176.000 -0.062 0.000 0.963 64 Q CA 0.939 56.752 55.803 0.017 0.000 0.894 64 Q CB -0.167 28.517 28.738 -0.089 0.000 0.965 64 Q HN 0.570 nan 8.270 nan 0.000 0.475 65 G N 0.992 109.753 108.800 -0.066 0.000 2.159 65 G HA2 -0.262 3.698 3.960 0.001 0.000 0.256 65 G HA3 -0.262 3.698 3.960 0.001 0.000 0.256 65 G C -0.091 174.672 174.900 -0.228 0.000 0.977 65 G CA 0.337 45.372 45.100 -0.109 0.000 0.652 65 G HN 0.381 nan 8.290 nan 0.000 0.531 66 D N 0.444 120.635 120.400 -0.348 0.000 2.345 66 D HA 0.544 5.185 4.640 0.001 0.000 0.247 66 D C 1.529 177.353 176.300 -0.793 0.000 1.108 66 D CA 0.964 54.699 54.000 -0.441 0.000 0.894 66 D CB 0.955 41.548 40.800 -0.346 0.000 1.203 66 D HN 0.461 nan 8.370 nan 0.000 0.430 67 T N -0.110 114.197 114.554 -0.412 0.000 3.328 67 T HA 0.154 4.504 4.350 0.001 0.000 0.305 67 T C 0.093 174.832 174.700 0.066 0.000 0.939 67 T CA -0.718 61.178 62.100 -0.338 0.000 0.950 67 T CB -0.300 68.397 68.868 -0.285 0.000 1.182 67 T HN 0.275 nan 8.240 nan 0.000 0.545 68 N N 1.877 120.716 118.700 0.232 0.000 2.399 68 N HA 0.341 5.082 4.740 0.001 0.000 0.295 68 N C 1.071 176.823 175.510 0.403 0.000 1.048 68 N CA -0.600 52.597 53.050 0.245 0.000 0.886 68 N CB 1.888 40.458 38.487 0.139 0.000 1.185 68 N HN 0.465 nan 8.380 nan 0.000 0.487 69 I N 0.782 121.451 120.570 0.165 0.000 3.564 69 I HA 0.116 4.287 4.170 0.001 0.000 0.294 69 I C 1.506 177.477 176.117 -0.244 0.000 1.289 69 I CA 0.190 61.425 61.300 -0.108 0.000 1.325 69 I CB -0.110 37.730 38.000 -0.266 0.000 1.039 69 I HN 0.353 nan 8.210 nan 0.000 0.474 70 A N 1.960 124.756 122.820 -0.039 0.000 1.883 70 A HA -0.289 4.032 4.320 0.001 0.000 0.217 70 A C 2.286 179.890 177.584 0.034 0.000 1.186 70 A CA 1.987 54.029 52.037 0.008 0.000 0.624 70 A CB -1.231 17.818 19.000 0.082 0.000 0.822 70 A HN 0.677 nan 8.150 nan 0.000 0.444 71 Y N 0.729 121.031 120.300 0.002 0.000 2.102 71 Y HA -0.262 4.288 4.550 0.001 0.000 0.280 71 Y C 1.966 177.781 175.900 -0.141 0.000 1.178 71 Y CA 2.015 60.116 58.100 0.000 0.000 1.146 71 Y CB -0.424 38.129 38.460 0.154 0.000 0.968 71 Y HN 0.232 nan 8.280 nan 0.000 0.504 72 L N -0.883 120.150 121.223 -0.316 0.000 2.012 72 L HA -0.302 4.038 4.340 0.001 0.000 0.210 72 L C 2.550 179.253 176.870 -0.278 0.000 1.073 72 L CA 1.722 56.282 54.840 -0.468 0.000 0.748 72 L CB -0.896 40.808 42.059 -0.590 0.000 0.891 72 L HN 0.335 nan 8.230 nan 0.000 0.431 73 H N 0.353 119.285 119.070 -0.230 0.000 2.321 73 H HA -0.136 4.420 4.556 0.001 0.000 0.300 73 H C 2.162 177.356 175.328 -0.223 0.000 1.087 73 H CA 1.166 57.105 56.048 -0.182 0.000 1.319 73 H CB -0.301 29.403 29.762 -0.096 0.000 1.379 73 H HN 0.391 nan 8.280 nan 0.000 0.501 74 E N 0.179 120.320 120.200 -0.099 0.000 2.233 74 E HA -0.212 4.138 4.350 0.001 0.000 0.199 74 E C 0.818 177.248 176.600 -0.284 0.000 1.004 74 E CA 1.431 57.733 56.400 -0.163 0.000 0.819 74 E CB -0.263 29.349 29.700 -0.145 0.000 0.738 74 E HN 0.593 nan 8.360 nan 0.000 0.478 75 N N -0.002 118.433 118.700 -0.441 0.000 2.214 75 N HA 0.090 4.831 4.740 0.001 0.000 0.214 75 N C -0.458 174.802 175.510 -0.418 0.000 1.132 75 N CA -0.145 52.547 53.050 -0.596 0.000 0.856 75 N CB 0.616 38.375 38.487 -1.213 0.000 1.020 75 N HN 0.034 nan 8.380 nan 0.000 0.509 76 N N 0.034 118.581 118.700 -0.255 0.000 2.741 76 N HA -0.147 4.594 4.740 0.001 0.000 0.250 76 N C -1.171 174.263 175.510 -0.126 0.000 1.115 76 N CA 0.482 53.429 53.050 -0.172 0.000 0.724 76 N CB -0.950 37.437 38.487 -0.167 0.000 1.090 76 N HN -0.001 nan 8.380 nan 0.000 0.558 77 V N 1.469 121.315 119.914 -0.114 0.000 2.350 77 V HA 0.285 4.406 4.120 0.001 0.000 0.276 77 V C 1.305 177.427 176.094 0.045 0.000 1.028 77 V CA 0.240 62.508 62.300 -0.052 0.000 0.860 77 V CB 1.479 33.255 31.823 -0.080 0.000 0.990 77 V HN 0.352 nan 8.190 nan 0.000 0.453 78 T N 1.146 115.732 114.554 0.054 0.000 3.215 78 T HA 0.181 4.532 4.350 0.001 0.000 0.271 78 T C 1.341 176.090 174.700 0.081 0.000 1.012 78 T CA 0.086 62.258 62.100 0.120 0.000 0.899 78 T CB -0.321 68.588 68.868 0.068 0.000 1.089 78 T HN 0.602 nan 8.240 nan 0.000 0.552 79 I N -3.147 117.434 120.570 0.018 0.000 2.567 79 I HA 0.132 4.303 4.170 0.001 0.000 0.257 79 I C 1.505 177.589 176.117 -0.056 0.000 1.184 79 I CA 0.851 62.082 61.300 -0.115 0.000 1.451 79 I CB -0.394 37.402 38.000 -0.339 0.000 1.089 79 I HN 0.257 nan 8.210 nan 0.000 0.441 80 W N 1.387 122.796 121.300 0.181 0.000 3.177 80 W HA 0.143 4.803 4.660 0.001 0.000 0.309 80 W C 1.693 178.425 176.519 0.356 0.000 1.224 80 W CA -0.485 57.079 57.345 0.364 0.000 1.718 80 W CB 0.166 29.703 29.460 0.128 0.000 1.078 80 W HN 0.049 nan 8.180 nan 0.000 0.618 81 D N 1.050 121.660 120.400 0.349 0.000 2.158 81 D HA -0.221 4.420 4.640 0.001 0.000 0.197 81 D C 1.528 177.848 176.300 0.034 0.000 0.995 81 D CA 1.546 55.660 54.000 0.191 0.000 0.846 81 D CB -0.313 40.572 40.800 0.143 0.000 0.941 81 D HN 0.129 nan 8.370 nan 0.000 0.456 82 E N -0.824 119.219 120.200 -0.262 0.000 2.331 82 E HA -0.136 4.215 4.350 0.001 0.000 0.199 82 E C 1.365 177.500 176.600 -0.774 0.000 1.008 82 E CA 0.631 56.569 56.400 -0.771 0.000 0.843 82 E CB -0.187 28.605 29.700 -1.514 0.000 0.761 82 E HN 0.578 nan 8.360 nan 0.000 0.507 83 W N -0.732 120.678 121.300 0.184 0.000 2.871 83 W HA 0.510 5.171 4.660 0.001 0.000 0.340 83 W C 0.464 177.086 176.519 0.172 0.000 1.058 83 W CA -0.331 57.138 57.345 0.207 0.000 1.633 83 W CB 0.004 29.669 29.460 0.341 0.000 1.067 83 W HN -0.098 nan 8.180 nan 0.000 0.554 84 A N 2.240 125.248 122.820 0.314 0.000 2.332 84 A HA 0.279 4.600 4.320 0.001 0.000 0.258 84 A C 0.311 177.972 177.584 0.127 0.000 1.087 84 A CA 0.027 52.188 52.037 0.207 0.000 0.802 84 A CB 0.243 19.350 19.000 0.178 0.000 1.042 84 A HN 0.152 nan 8.150 nan 0.000 0.489 85 D N 0.242 120.702 120.400 0.099 0.000 2.447 85 D HA 0.215 4.856 4.640 0.001 0.000 0.265 85 D C 0.531 176.865 176.300 0.057 0.000 1.250 85 D CA -0.158 53.883 54.000 0.067 0.000 1.046 85 D CB 0.039 40.871 40.800 0.054 0.000 1.095 85 D HN 0.444 nan 8.370 nan 0.000 0.555 86 E N -0.630 119.596 120.200 0.043 0.000 2.209 86 E HA -0.159 4.192 4.350 0.001 0.000 0.196 86 E C 1.135 177.760 176.600 0.041 0.000 0.993 86 E CA 1.413 57.835 56.400 0.037 0.000 0.819 86 E CB -0.607 29.109 29.700 0.027 0.000 0.745 86 E HN 0.552 nan 8.360 nan 0.000 0.477 87 N N -0.892 117.833 118.700 0.042 0.000 2.373 87 N HA 0.143 4.884 4.740 0.001 0.000 0.181 87 N C 0.731 176.272 175.510 0.051 0.000 1.082 87 N CA 0.339 53.414 53.050 0.042 0.000 0.885 87 N CB 0.787 39.294 38.487 0.034 0.000 0.977 87 N HN 0.282 nan 8.380 nan 0.000 0.462 88 G N 0.744 109.579 108.800 0.059 0.000 2.159 88 G HA2 -0.195 3.766 3.960 0.001 0.000 0.227 88 G HA3 -0.195 3.766 3.960 0.001 0.000 0.227 88 G C -0.723 174.225 174.900 0.080 0.000 0.986 88 G CA -0.378 44.759 45.100 0.063 0.000 0.651 88 G HN 0.218 nan 8.290 nan 0.000 0.523 89 D N -0.323 120.120 120.400 0.072 0.000 2.264 89 D HA 0.534 5.174 4.640 0.001 0.000 0.249 89 D C 1.408 177.754 176.300 0.077 0.000 1.070 89 D CA -0.259 53.779 54.000 0.063 0.000 0.912 89 D CB 1.601 42.421 40.800 0.033 0.000 1.193 89 D HN 0.117 nan 8.370 nan 0.000 0.427 90 L N 0.701 121.955 121.223 0.051 0.000 2.701 90 L HA 0.243 4.584 4.340 0.001 0.000 0.238 90 L C 1.199 178.049 176.870 -0.033 0.000 1.106 90 L CA 0.217 55.077 54.840 0.034 0.000 0.898 90 L CB 0.224 42.281 42.059 -0.004 0.000 1.188 90 L HN 0.682 nan 8.230 nan 0.000 0.508 91 G N 0.918 109.686 108.800 -0.053 0.000 2.627 91 G HA2 -0.167 3.794 3.960 0.001 0.000 0.214 91 G HA3 -0.167 3.794 3.960 0.001 0.000 0.214 91 G C -2.651 172.161 174.900 -0.146 0.000 1.331 91 G CA -0.706 44.342 45.100 -0.087 0.000 0.891 91 G HN -0.067 nan 8.290 nan 0.000 0.539 92 P HA 0.361 nan 4.420 nan 0.000 0.218 92 P C 1.009 178.143 177.300 -0.277 0.000 1.793 92 P CA 0.302 63.278 63.100 -0.206 0.000 0.941 92 P CB -0.170 31.416 31.700 -0.190 0.000 1.919 93 V N -2.131 117.581 119.914 -0.337 0.000 3.851 93 V HA 0.024 4.145 4.120 0.001 0.000 0.268 93 V C 1.431 177.218 176.094 -0.511 0.000 0.933 93 V CA -0.081 61.911 62.300 -0.513 0.000 0.934 93 V CB -0.963 30.524 31.823 -0.561 0.000 1.231 93 V HN 0.082 nan 8.190 nan 0.000 0.412 94 Y N 1.330 121.327 120.300 -0.505 0.000 1.967 94 Y HA -0.212 4.338 4.550 0.001 0.000 0.255 94 Y C 2.821 178.178 175.900 -0.906 0.000 1.197 94 Y CA 2.700 60.296 58.100 -0.840 0.000 1.088 94 Y CB -1.786 35.768 38.460 -1.511 0.000 0.917 94 Y HN 0.737 nan 8.280 nan 0.000 0.497 95 G N -0.641 107.775 108.800 -0.640 0.000 2.469 95 G HA2 -0.377 3.584 3.960 0.001 0.000 0.219 95 G HA3 -0.377 3.584 3.960 0.001 0.000 0.219 95 G C 1.629 176.420 174.900 -0.181 0.000 1.150 95 G CA 1.500 46.352 45.100 -0.413 0.000 0.763 95 G HN 0.396 nan 8.290 nan 0.000 0.561 96 K N -0.168 120.119 120.400 -0.190 0.000 2.002 96 K HA -0.083 4.238 4.320 0.001 0.000 0.209 96 K C 2.674 179.303 176.600 0.049 0.000 1.048 96 K CA 1.403 57.639 56.287 -0.085 0.000 0.930 96 K CB -0.189 32.233 32.500 -0.131 0.000 0.714 96 K HN 0.158 nan 8.250 nan 0.000 0.438 97 Q N -0.380 119.465 119.800 0.074 0.000 2.084 97 Q HA -0.162 4.179 4.340 0.001 0.000 0.202 97 Q C 2.007 178.305 176.000 0.498 0.000 0.978 97 Q CA 1.406 57.379 55.803 0.283 0.000 0.844 97 Q CB -0.505 28.406 28.738 0.288 0.000 0.898 97 Q HN 0.440 nan 8.270 nan 0.000 0.426 98 W N 1.327 122.723 121.300 0.159 0.000 2.335 98 W HA -0.134 4.527 4.660 0.002 0.000 0.311 98 W C 2.137 178.754 176.519 0.163 0.000 1.213 98 W CA 0.966 58.420 57.345 0.182 0.000 1.274 98 W CB -0.367 29.216 29.460 0.205 0.000 1.148 98 W HN 0.154 nan 8.180 nan 0.000 0.498 99 R N -1.281 119.436 120.500 0.363 0.000 2.254 99 R HA 0.351 4.692 4.340 0.001 0.000 0.193 99 R C 0.388 176.784 176.300 0.160 0.000 0.929 99 R CA 0.925 57.150 56.100 0.209 0.000 1.038 99 R CB -0.250 30.120 30.300 0.117 0.000 1.009 99 R HN 0.023 nan 8.270 nan 0.000 0.512 100 A N 0.587 123.524 122.820 0.196 0.000 3.422 100 A HA 0.131 4.452 4.320 0.001 0.000 0.271 100 A C -1.214 176.564 177.584 0.324 0.000 1.104 100 A CA -0.679 51.498 52.037 0.234 0.000 0.899 100 A CB -0.108 18.951 19.000 0.099 0.000 1.309 100 A HN 0.312 nan 8.150 nan 0.000 0.580 101 W N 3.753 125.122 121.300 0.116 0.000 2.368 101 W HA 0.339 5.000 4.660 0.003 0.000 0.316 101 W C -2.950 173.571 176.519 0.004 0.000 1.375 101 W CA -1.851 55.531 57.345 0.061 0.000 1.261 101 W CB 0.919 30.405 29.460 0.042 0.000 1.298 101 W HN 0.318 nan 8.180 nan 0.000 0.539 102 P HA 0.057 nan 4.420 nan 0.000 0.282 102 P C 0.063 177.289 177.300 -0.123 0.000 1.262 102 P CA 0.280 63.209 63.100 -0.285 0.000 0.773 102 P CB 0.945 32.497 31.700 -0.247 0.000 0.879 103 T N 1.040 115.549 114.554 -0.074 0.000 2.881 103 T HA 0.395 4.746 4.350 0.001 0.000 0.278 103 T C -1.568 173.118 174.700 -0.024 0.000 0.982 103 T CA -1.781 60.351 62.100 0.053 0.000 0.989 103 T CB 0.015 68.916 68.868 0.055 0.000 1.058 103 T HN 0.120 nan 8.240 nan 0.000 0.529 104 P HA 0.020 nan 4.420 nan 0.000 0.219 104 P C 0.543 177.835 177.300 -0.014 0.000 1.150 104 P CA 1.034 64.131 63.100 -0.004 0.000 0.814 104 P CB -0.290 31.420 31.700 0.017 0.000 0.787 105 D N -1.825 118.569 120.400 -0.010 0.000 2.434 105 D HA 0.297 4.938 4.640 0.001 0.000 0.232 105 D C 1.068 177.359 176.300 -0.016 0.000 1.166 105 D CA -0.062 53.933 54.000 -0.008 0.000 0.830 105 D CB -0.925 39.875 40.800 0.001 0.000 0.960 105 D HN 0.137 nan 8.370 nan 0.000 0.497 106 G N 0.155 108.932 108.800 -0.039 0.000 2.143 106 G HA2 -0.339 3.622 3.960 0.001 0.000 0.248 106 G HA3 -0.339 3.622 3.960 0.001 0.000 0.248 106 G C 0.262 175.131 174.900 -0.051 0.000 0.991 106 G CA -0.080 44.995 45.100 -0.041 0.000 0.689 106 G HN 0.462 nan 8.290 nan 0.000 0.522 107 R N -0.501 119.941 120.500 -0.098 0.000 2.700 107 R HA 0.751 5.092 4.340 0.001 0.000 0.253 107 R C -0.220 175.889 176.300 -0.319 0.000 1.091 107 R CA -0.731 55.332 56.100 -0.063 0.000 1.104 107 R CB 0.850 31.151 30.300 0.002 0.000 1.202 107 R HN 0.409 nan 8.270 nan 0.000 0.532 108 H N 0.512 119.625 119.070 0.071 0.000 2.667 108 H HA 0.318 4.875 4.556 0.001 0.000 0.353 108 H C -0.899 174.494 175.328 0.108 0.000 1.072 108 H CA -0.781 55.327 56.048 0.099 0.000 1.214 108 H CB 1.829 31.629 29.762 0.063 0.000 1.600 108 H HN 0.147 nan 8.280 nan 0.000 0.527 109 I N 2.579 123.290 120.570 0.234 0.000 2.354 109 I HA 0.005 4.176 4.170 0.001 0.000 0.292 109 I C 0.471 176.683 176.117 0.158 0.000 0.989 109 I CA -0.683 60.703 61.300 0.143 0.000 1.188 109 I CB 1.032 39.058 38.000 0.043 0.000 1.342 109 I HN 0.469 nan 8.210 nan 0.000 0.457 110 D N 5.714 126.183 120.400 0.115 0.000 2.422 110 D HA 0.123 4.764 4.640 0.001 0.000 0.227 110 D C 0.890 177.247 176.300 0.096 0.000 1.190 110 D CA 0.110 54.181 54.000 0.119 0.000 0.905 110 D CB 0.777 41.630 40.800 0.090 0.000 1.034 110 D HN 0.508 nan 8.370 nan 0.000 0.507 111 Q N 2.785 122.643 119.800 0.096 0.000 2.167 111 Q HA -0.109 4.231 4.340 0.001 0.000 0.202 111 Q C 1.661 177.668 176.000 0.011 0.000 0.970 111 Q CA 0.745 56.551 55.803 0.004 0.000 0.855 111 Q CB 0.450 29.149 28.738 -0.065 0.000 0.911 111 Q HN 0.603 nan 8.270 nan 0.000 0.438 112 I N 0.428 121.073 120.570 0.126 0.000 2.133 112 I HA -0.212 3.959 4.170 0.001 0.000 0.238 112 I C 2.622 178.831 176.117 0.153 0.000 1.074 112 I CA 1.824 63.224 61.300 0.167 0.000 1.342 112 I CB -1.658 36.571 38.000 0.381 0.000 1.053 112 I HN 0.257 nan 8.210 nan 0.000 0.404 113 T N -0.642 114.061 114.554 0.249 0.000 3.007 113 T HA -0.109 4.242 4.350 0.001 0.000 0.270 113 T C 1.772 176.511 174.700 0.064 0.000 1.107 113 T CA 1.856 64.063 62.100 0.178 0.000 1.118 113 T CB -0.312 68.704 68.868 0.246 0.000 0.889 113 T HN 0.255 nan 8.240 nan 0.000 0.506 114 T N 1.024 115.599 114.554 0.035 0.000 2.857 114 T HA 0.026 4.376 4.350 0.001 0.000 0.266 114 T C 1.934 176.611 174.700 -0.039 0.000 1.048 114 T CA 1.115 63.209 62.100 -0.009 0.000 1.139 114 T CB -0.410 68.438 68.868 -0.033 0.000 0.874 114 T HN 0.240 nan 8.240 nan 0.000 0.455 115 V N 1.504 121.383 119.914 -0.058 0.000 2.427 115 V HA -0.063 4.058 4.120 0.001 0.000 0.248 115 V C 2.415 178.432 176.094 -0.129 0.000 1.051 115 V CA 1.263 63.503 62.300 -0.100 0.000 1.048 115 V CB -0.475 31.280 31.823 -0.114 0.000 0.666 115 V HN 0.459 nan 8.190 nan 0.000 0.456 116 L N -0.184 120.973 121.223 -0.110 0.000 2.046 116 L HA -0.214 4.126 4.340 0.001 0.000 0.208 116 L C 2.199 179.031 176.870 -0.063 0.000 1.077 116 L CA 2.135 56.915 54.840 -0.101 0.000 0.747 116 L CB -0.799 41.211 42.059 -0.082 0.000 0.896 116 L HN 0.483 nan 8.230 nan 0.000 0.432 117 N N -0.713 117.966 118.700 -0.036 0.000 2.188 117 N HA -0.198 4.543 4.740 0.001 0.000 0.184 117 N C 1.819 177.309 175.510 -0.034 0.000 1.018 117 N CA 0.816 53.851 53.050 -0.025 0.000 0.858 117 N CB -0.003 38.478 38.487 -0.011 0.000 0.989 117 N HN 0.401 nan 8.380 nan 0.000 0.426 118 Q N 0.736 120.511 119.800 -0.042 0.000 2.084 118 Q HA -0.080 4.261 4.340 0.001 0.000 0.202 118 Q C 2.088 178.060 176.000 -0.046 0.000 0.978 118 Q CA 0.929 56.708 55.803 -0.040 0.000 0.844 118 Q CB -0.096 28.620 28.738 -0.038 0.000 0.898 118 Q HN 0.417 nan 8.270 nan 0.000 0.426 119 L N 0.649 121.832 121.223 -0.067 0.000 2.046 119 L HA -0.218 4.122 4.340 0.001 0.000 0.208 119 L C 2.476 179.313 176.870 -0.055 0.000 1.077 119 L CA 1.258 56.054 54.840 -0.073 0.000 0.747 119 L CB -0.326 41.661 42.059 -0.121 0.000 0.896 119 L HN 0.166 nan 8.230 nan 0.000 0.432 120 K N 0.280 120.650 120.400 -0.050 0.000 2.031 120 K HA -0.091 4.230 4.320 0.001 0.000 0.205 120 K C 1.594 178.175 176.600 -0.030 0.000 1.049 120 K CA 1.545 57.810 56.287 -0.037 0.000 0.939 120 K CB -0.008 32.473 32.500 -0.032 0.000 0.717 120 K HN 0.167 nan 8.250 nan 0.000 0.438 121 N N -0.151 118.532 118.700 -0.029 0.000 2.322 121 N HA 0.019 4.760 4.740 0.001 0.000 0.181 121 N C -0.660 174.834 175.510 -0.026 0.000 1.088 121 N CA 0.582 53.618 53.050 -0.024 0.000 0.885 121 N CB 0.652 39.128 38.487 -0.019 0.000 1.013 121 N HN 0.289 nan 8.380 nan 0.000 0.472 122 D N -0.221 120.161 120.400 -0.030 0.000 3.118 122 D HA 0.123 4.764 4.640 0.001 0.000 0.259 122 D C -2.161 174.117 176.300 -0.036 0.000 1.292 122 D CA -1.154 52.827 54.000 -0.030 0.000 0.784 122 D CB 0.935 41.720 40.800 -0.025 0.000 1.413 122 D HN -0.070 nan 8.370 nan 0.000 0.583 123 P HA -0.071 nan 4.420 nan 0.000 0.225 123 P C 0.424 177.678 177.300 -0.077 0.000 1.148 123 P CA 0.694 63.761 63.100 -0.055 0.000 0.779 123 P CB 0.575 32.241 31.700 -0.057 0.000 0.780 124 D N -0.120 120.237 120.400 -0.072 0.000 2.323 124 D HA -0.007 4.634 4.640 0.001 0.000 0.209 124 D C 0.876 177.150 176.300 -0.043 0.000 0.973 124 D CA 0.410 54.363 54.000 -0.079 0.000 0.874 124 D CB -0.085 40.677 40.800 -0.064 0.000 0.930 124 D HN 0.261 nan 8.370 nan 0.000 0.521 125 S N 0.380 116.065 115.700 -0.024 0.000 2.569 125 S HA 0.120 4.591 4.470 0.001 0.000 0.274 125 S C 1.008 175.618 174.600 0.016 0.000 1.353 125 S CA -0.267 57.929 58.200 -0.006 0.000 1.023 125 S CB 1.081 64.277 63.200 -0.007 0.000 0.876 125 S HN 0.131 nan 8.310 nan 0.000 0.540 126 R N 0.274 120.790 120.500 0.027 0.000 2.388 126 R HA 0.174 4.515 4.340 0.001 0.000 0.247 126 R C 0.529 176.853 176.300 0.041 0.000 0.931 126 R CA 0.031 56.164 56.100 0.054 0.000 1.082 126 R CB 0.057 30.387 30.300 0.050 0.000 1.135 126 R HN 0.574 nan 8.270 nan 0.000 0.525 127 R N 0.473 120.985 120.500 0.019 0.000 2.629 127 R HA 0.270 4.611 4.340 0.001 0.000 0.386 127 R C -0.208 176.074 176.300 -0.030 0.000 1.071 127 R CA -0.165 55.929 56.100 -0.009 0.000 1.104 127 R CB 0.505 30.793 30.300 -0.021 0.000 1.370 127 R HN 0.061 nan 8.270 nan 0.000 0.574 128 I N 2.202 122.775 120.570 0.006 0.000 2.268 128 I HA 0.172 4.342 4.170 0.001 0.000 0.298 128 I C -0.152 175.963 176.117 -0.002 0.000 1.185 128 I CA 0.367 61.688 61.300 0.036 0.000 1.548 128 I CB -0.147 37.921 38.000 0.114 0.000 1.492 128 I HN 0.063 nan 8.210 nan 0.000 0.711 129 I N 3.907 124.381 120.570 -0.160 0.000 2.689 129 I HA 0.486 4.657 4.170 0.001 0.000 0.299 129 I C -0.627 175.169 176.117 -0.534 0.000 1.059 129 I CA -0.921 60.136 61.300 -0.405 0.000 1.055 129 I CB 2.742 40.471 38.000 -0.452 0.000 1.243 129 I HN -0.080 nan 8.210 nan 0.000 0.425 130 V N 3.777 123.181 119.914 -0.850 0.000 2.531 130 V HA 0.438 4.559 4.120 0.001 0.000 0.301 130 V C -0.462 175.118 176.094 -0.857 0.000 1.034 130 V CA -0.478 61.281 62.300 -0.900 0.000 0.865 130 V CB 1.881 32.868 31.823 -1.393 0.000 0.995 130 V HN 0.731 nan 8.190 nan 0.000 0.424 131 S N 3.111 118.571 115.700 -0.401 0.000 2.502 131 S HA 0.732 5.203 4.470 0.001 0.000 0.304 131 S C 0.636 175.486 174.600 0.416 0.000 1.097 131 S CA 0.237 58.464 58.200 0.044 0.000 1.045 131 S CB 1.897 65.162 63.200 0.109 0.000 1.019 131 S HN 0.993 nan 8.310 nan 0.000 0.481 132 A N 4.412 127.581 122.820 0.581 0.000 2.303 132 A HA 0.230 4.551 4.320 0.001 0.000 0.217 132 A C 0.763 178.614 177.584 0.444 0.000 1.205 132 A CA -0.396 51.972 52.037 0.552 0.000 0.875 132 A CB -0.090 19.244 19.000 0.556 0.000 0.910 132 A HN 0.881 nan 8.150 nan 0.000 0.501 133 W N 2.434 123.973 121.300 0.398 0.000 1.371 133 W HA 0.146 4.808 4.660 0.003 0.000 0.482 133 W C -0.239 176.456 176.519 0.294 0.000 0.640 133 W CA -0.366 57.155 57.345 0.293 0.000 2.164 133 W CB -0.763 28.858 29.460 0.268 0.000 1.613 133 W HN 0.406 nan 8.180 nan 0.000 0.212 134 N N 1.737 120.350 118.700 -0.144 0.000 2.448 134 N HA 0.042 4.783 4.740 0.001 0.000 0.250 134 N C 1.104 176.340 175.510 -0.456 0.000 1.136 134 N CA -0.321 52.436 53.050 -0.488 0.000 0.953 134 N CB 0.937 38.834 38.487 -0.983 0.000 1.251 134 N HN -0.033 nan 8.380 nan 0.000 0.502 135 V N 3.390 123.151 119.914 -0.256 0.000 2.324 135 V HA -0.217 3.903 4.120 0.001 0.000 0.250 135 V C 2.275 178.253 176.094 -0.193 0.000 1.060 135 V CA 2.309 64.497 62.300 -0.186 0.000 1.042 135 V CB -0.704 31.153 31.823 0.056 0.000 0.650 135 V HN 0.866 nan 8.190 nan 0.000 0.450 136 G N -1.260 107.426 108.800 -0.189 0.000 2.509 136 G HA2 -0.154 3.807 3.960 0.001 0.000 0.218 136 G HA3 -0.154 3.807 3.960 0.001 0.000 0.218 136 G C 1.261 176.034 174.900 -0.212 0.000 1.124 136 G CA 0.594 45.590 45.100 -0.173 0.000 0.776 136 G HN 0.603 nan 8.290 nan 0.000 0.547 137 E N -0.823 119.202 120.200 -0.291 0.000 2.601 137 E HA 0.174 4.524 4.350 0.001 0.000 0.219 137 E C 1.627 178.061 176.600 -0.276 0.000 0.964 137 E CA -0.492 55.745 56.400 -0.271 0.000 1.050 137 E CB 0.393 29.899 29.700 -0.324 0.000 1.068 137 E HN 0.194 nan 8.360 nan 0.000 0.496 138 L N 2.789 123.820 121.223 -0.319 0.000 2.081 138 L HA -0.222 4.119 4.340 0.001 0.000 0.212 138 L C 2.081 178.823 176.870 -0.214 0.000 1.080 138 L CA 2.058 56.691 54.840 -0.345 0.000 0.754 138 L CB -0.349 41.435 42.059 -0.458 0.000 0.893 138 L HN 0.242 nan 8.230 nan 0.000 0.433 139 D N -0.879 119.428 120.400 -0.154 0.000 2.263 139 D HA -0.236 4.405 4.640 0.001 0.000 0.208 139 D C 1.269 177.519 176.300 -0.084 0.000 0.971 139 D CA 1.144 55.087 54.000 -0.095 0.000 0.867 139 D CB -0.198 40.558 40.800 -0.075 0.000 0.929 139 D HN 0.459 nan 8.370 nan 0.000 0.492 140 K N -0.347 119.987 120.400 -0.110 0.000 2.374 140 K HA 0.222 4.543 4.320 0.001 0.000 0.196 140 K C 0.720 177.262 176.600 -0.096 0.000 1.023 140 K CA -0.155 56.076 56.287 -0.092 0.000 1.103 140 K CB 0.386 32.827 32.500 -0.098 0.000 0.848 140 K HN 0.178 nan 8.250 nan 0.000 0.528 141 M N 0.841 120.368 119.600 -0.121 0.000 2.180 141 M HA 0.216 4.697 4.480 0.001 0.000 0.358 141 M C 1.179 177.452 176.300 -0.046 0.000 1.233 141 M CA -0.320 54.904 55.300 -0.127 0.000 1.114 141 M CB 1.543 34.019 32.600 -0.207 0.000 1.594 141 M HN 0.064 nan 8.290 nan 0.000 0.467 142 A N 3.508 126.328 122.820 -0.001 0.000 1.940 142 A HA 0.023 4.344 4.320 0.001 0.000 0.219 142 A C 0.546 178.213 177.584 0.140 0.000 1.176 142 A CA 1.433 53.536 52.037 0.110 0.000 0.631 142 A CB 0.050 19.154 19.000 0.173 0.000 0.814 142 A HN 0.646 nan 8.150 nan 0.000 0.446 143 L N -2.094 119.170 121.223 0.068 0.000 2.464 143 L HA 0.672 5.012 4.340 0.001 0.000 0.266 143 L C -0.055 176.812 176.870 -0.005 0.000 0.965 143 L CA -0.258 54.623 54.840 0.070 0.000 0.833 143 L CB 1.532 43.627 42.059 0.059 0.000 1.296 143 L HN 0.236 nan 8.230 nan 0.000 0.405 144 A N 5.370 128.204 122.820 0.022 0.000 2.498 144 A HA 0.549 4.870 4.320 0.001 0.000 0.239 144 A C -2.290 175.332 177.584 0.063 0.000 1.068 144 A CA -0.836 51.185 52.037 -0.026 0.000 0.766 144 A CB -0.845 18.195 19.000 0.066 0.000 1.003 144 A HN 0.578 nan 8.150 nan 0.000 0.497 145 P HA 0.036 nan 4.420 nan 0.000 0.260 145 P C 0.330 177.869 177.300 0.399 0.000 1.172 145 P CA -0.055 63.065 63.100 0.033 0.000 0.760 145 P CB 0.210 31.923 31.700 0.022 0.000 0.773 146 C N 1.874 121.460 119.300 0.476 0.000 2.544 146 C HA -0.026 4.435 4.460 0.001 0.000 0.280 146 C C 1.207 176.479 174.990 0.470 0.000 1.295 146 C CA 0.457 59.743 59.018 0.447 0.000 1.702 146 C CB -1.748 26.264 27.740 0.454 0.000 2.090 146 C HN 0.683 nan 8.230 nan 0.000 0.493 147 H N -0.272 119.123 119.070 0.542 0.000 3.008 147 H HA 0.606 5.163 4.556 0.002 0.000 0.268 147 H C 0.696 176.412 175.328 0.647 0.000 1.323 147 H CA 0.192 56.523 56.048 0.472 0.000 1.401 147 H CB 0.354 30.384 29.762 0.445 0.000 1.556 147 H HN 0.238 nan 8.280 nan 0.000 0.502 148 A N 3.684 126.860 122.820 0.593 0.000 1.930 148 A HA 0.110 4.431 4.320 0.001 0.000 0.215 148 A C 0.148 178.167 177.584 0.726 0.000 1.176 148 A CA 0.617 53.043 52.037 0.648 0.000 0.632 148 A CB 0.052 19.365 19.000 0.522 0.000 0.819 148 A HN 0.627 nan 8.150 nan 0.000 0.445 149 F N -0.724 119.499 119.950 0.454 0.000 2.650 149 F HA 0.530 5.057 4.527 0.001 0.000 0.310 149 F C -1.729 174.279 175.800 0.346 0.000 1.112 149 F CA -2.094 56.091 58.000 0.308 0.000 0.986 149 F CB 1.268 40.366 39.000 0.163 0.000 1.285 149 F HN 0.208 nan 8.300 nan 0.000 0.440 150 F N 2.834 122.642 119.950 -0.236 0.000 2.631 150 F HA 0.710 5.237 4.527 0.001 0.000 0.308 150 F C -1.557 174.026 175.800 -0.361 0.000 1.097 150 F CA -0.836 57.044 58.000 -0.200 0.000 0.952 150 F CB 1.904 40.832 39.000 -0.119 0.000 1.307 150 F HN 0.656 nan 8.300 nan 0.000 0.450 151 Q N 2.215 121.922 119.800 -0.156 0.000 2.347 151 Q HA 0.549 4.890 4.340 0.001 0.000 0.271 151 Q C -2.134 173.728 176.000 -0.230 0.000 1.064 151 Q CA -0.699 54.997 55.803 -0.180 0.000 0.800 151 Q CB 2.229 30.939 28.738 -0.046 0.000 1.304 151 Q HN 0.720 nan 8.270 nan 0.000 0.438 152 F N 2.264 122.286 119.950 0.120 0.000 2.399 152 F HA 0.522 5.049 4.527 0.001 0.000 0.328 152 F C -0.524 175.391 175.800 0.191 0.000 1.084 152 F CA -0.325 57.767 58.000 0.154 0.000 1.053 152 F CB 1.097 40.159 39.000 0.104 0.000 1.209 152 F HN 0.504 nan 8.300 nan 0.000 0.502 153 Y N 0.895 121.328 120.300 0.222 0.000 2.513 153 Y HA 0.679 5.230 4.550 0.001 0.000 0.340 153 Y C -1.906 174.065 175.900 0.118 0.000 1.055 153 Y CA -1.034 57.140 58.100 0.123 0.000 1.020 153 Y CB 1.689 40.192 38.460 0.071 0.000 1.301 153 Y HN 0.325 nan 8.280 nan 0.000 0.453 154 V N 5.864 125.618 119.914 -0.266 0.000 2.531 154 V HA 0.770 4.891 4.120 0.001 0.000 0.301 154 V C -0.094 175.781 176.094 -0.366 0.000 1.034 154 V CA 0.310 62.505 62.300 -0.175 0.000 0.865 154 V CB 0.859 32.611 31.823 -0.118 0.000 0.995 154 V HN 1.014 nan 8.190 nan 0.000 0.424 155 A N 2.710 125.445 122.820 -0.143 0.000 1.949 155 A HA 0.349 4.670 4.320 0.001 0.000 0.200 155 A C 0.612 178.182 177.584 -0.024 0.000 1.832 155 A CA 0.131 52.108 52.037 -0.100 0.000 1.004 155 A CB 0.449 19.518 19.000 0.115 0.000 1.102 155 A HN 0.631 nan 8.150 nan 0.000 0.595 156 D N 0.204 120.616 120.400 0.020 0.000 3.068 156 D HA 0.402 5.043 4.640 0.001 0.000 0.327 156 D C 0.699 177.007 176.300 0.014 0.000 1.361 156 D CA 0.642 54.652 54.000 0.017 0.000 0.877 156 D CB 0.296 41.117 40.800 0.034 0.000 1.088 156 D HN 0.733 nan 8.370 nan 0.000 0.489 157 G N 1.493 110.293 108.800 0.000 0.000 2.155 157 G HA2 -0.322 3.639 3.960 0.001 0.000 0.257 157 G HA3 -0.322 3.639 3.960 0.001 0.000 0.257 157 G C 0.325 175.235 174.900 0.016 0.000 0.983 157 G CA 0.198 45.300 45.100 0.003 0.000 0.676 157 G HN 0.322 nan 8.290 nan 0.000 0.528 158 K N -0.608 119.810 120.400 0.030 0.000 2.270 158 K HA 0.682 5.003 4.320 0.001 0.000 0.255 158 K C -0.542 176.104 176.600 0.077 0.000 0.936 158 K CA -1.036 55.282 56.287 0.052 0.000 0.809 158 K CB 2.137 34.679 32.500 0.070 0.000 1.131 158 K HN 0.088 nan 8.250 nan 0.000 0.427 159 L N 1.974 123.249 121.223 0.086 0.000 2.275 159 L HA 0.391 4.732 4.340 0.001 0.000 0.288 159 L C -0.783 176.212 176.870 0.207 0.000 1.046 159 L CA 0.499 55.425 54.840 0.144 0.000 0.805 159 L CB 1.285 43.415 42.059 0.118 0.000 1.193 159 L HN 0.556 nan 8.230 nan 0.000 0.426 160 S N 3.058 118.925 115.700 0.278 0.000 2.726 160 S HA 0.752 5.223 4.470 0.001 0.000 0.308 160 S C -1.364 173.397 174.600 0.268 0.000 1.115 160 S CA -0.605 57.751 58.200 0.258 0.000 0.965 160 S CB 1.739 65.073 63.200 0.223 0.000 1.145 160 S HN 0.830 nan 8.310 nan 0.000 0.532 161 C N 1.585 120.992 119.300 0.179 0.000 2.931 161 C HA 0.591 5.052 4.460 0.001 0.000 0.370 161 C C -1.455 173.538 174.990 0.005 0.000 1.071 161 C CA -0.354 58.680 59.018 0.026 0.000 1.266 161 C CB 0.795 28.556 27.740 0.034 0.000 1.691 161 C HN 0.967 nan 8.230 nan 0.000 0.511 162 Q N 3.927 123.674 119.800 -0.089 0.000 2.322 162 Q HA 0.704 5.045 4.340 0.001 0.000 0.265 162 Q C -1.278 174.664 176.000 -0.097 0.000 0.985 162 Q CA -0.599 55.106 55.803 -0.163 0.000 0.849 162 Q CB 1.647 30.315 28.738 -0.118 0.000 1.274 162 Q HN 0.815 nan 8.270 nan 0.000 0.449 163 L N 4.052 125.160 121.223 -0.191 0.000 2.331 163 L HA 0.515 4.855 4.340 0.001 0.000 0.275 163 L C -1.879 174.902 176.870 -0.147 0.000 1.022 163 L CA -0.521 54.256 54.840 -0.104 0.000 0.812 163 L CB 1.390 43.308 42.059 -0.235 0.000 1.257 163 L HN 0.703 nan 8.230 nan 0.000 0.435 164 Y N 3.413 123.662 120.300 -0.085 0.000 2.356 164 Y HA 0.453 5.003 4.550 0.001 0.000 0.334 164 Y C -0.599 175.241 175.900 -0.101 0.000 0.958 164 Y CA -0.362 57.636 58.100 -0.170 0.000 1.196 164 Y CB 1.094 39.497 38.460 -0.094 0.000 1.137 164 Y HN 0.757 nan 8.280 nan 0.000 0.485 165 Q N 5.807 125.190 119.800 -0.695 0.000 2.368 165 Q HA 0.265 4.606 4.340 0.001 0.000 0.256 165 Q C 0.710 176.426 176.000 -0.473 0.000 0.980 165 Q CA -0.696 54.920 55.803 -0.311 0.000 0.887 165 Q CB 0.894 29.596 28.738 -0.060 0.000 1.221 165 Q HN 0.924 nan 8.270 nan 0.000 0.458 166 R N 1.401 121.835 120.500 -0.110 0.000 2.148 166 R HA 0.123 4.464 4.340 0.001 0.000 0.223 166 R C 0.147 176.507 176.300 0.100 0.000 1.088 166 R CA 0.732 56.835 56.100 0.006 0.000 0.985 166 R CB 0.302 30.677 30.300 0.125 0.000 0.880 166 R HN 0.277 nan 8.270 nan 0.000 0.451 167 S N -0.860 114.948 115.700 0.180 0.000 2.672 167 S HA 0.483 4.954 4.470 0.001 0.000 0.291 167 S C -1.761 173.006 174.600 0.280 0.000 1.145 167 S CA -0.817 57.557 58.200 0.290 0.000 1.013 167 S CB 1.474 64.881 63.200 0.345 0.000 1.017 167 S HN 0.363 nan 8.310 nan 0.000 0.487 168 C N 5.020 124.423 119.300 0.172 0.000 2.356 168 C HA 0.502 4.962 4.460 0.001 0.000 0.324 168 C C -0.549 174.181 174.990 -0.432 0.000 1.167 168 C CA -0.802 58.224 59.018 0.013 0.000 1.420 168 C CB 0.032 27.925 27.740 0.254 0.000 2.036 168 C HN 0.925 nan 8.230 nan 0.000 0.435 169 D N 4.400 124.739 120.400 -0.103 0.000 2.359 169 D HA 0.090 4.731 4.640 0.001 0.000 0.250 169 D C 1.117 177.464 176.300 0.079 0.000 1.264 169 D CA 0.169 54.190 54.000 0.035 0.000 0.911 169 D CB 1.250 42.299 40.800 0.414 0.000 1.056 169 D HN 0.439 nan 8.370 nan 0.000 0.499 170 V N 4.763 124.695 119.914 0.029 0.000 2.332 170 V HA -0.223 3.897 4.120 0.001 0.000 0.248 170 V C 1.984 178.225 176.094 0.245 0.000 1.055 170 V CA 1.458 63.817 62.300 0.098 0.000 1.038 170 V CB -0.736 31.099 31.823 0.019 0.000 0.651 170 V HN 0.563 nan 8.190 nan 0.000 0.450 171 F N -0.476 119.595 119.950 0.203 0.000 2.074 171 F HA -0.108 4.419 4.527 0.001 0.000 0.293 171 F C 2.020 177.903 175.800 0.137 0.000 1.116 171 F CA 1.789 59.905 58.000 0.195 0.000 1.212 171 F CB -0.123 38.970 39.000 0.156 0.000 0.998 171 F HN 0.025 nan 8.300 nan 0.000 0.471 172 L N -0.091 121.294 121.223 0.271 0.000 2.084 172 L HA 0.189 4.530 4.340 0.001 0.000 0.202 172 L C 2.562 179.460 176.870 0.046 0.000 1.074 172 L CA 1.919 56.831 54.840 0.119 0.000 0.757 172 L CB -1.443 40.749 42.059 0.222 0.000 0.918 172 L HN 0.234 nan 8.230 nan 0.000 0.444 173 G N -0.888 107.964 108.800 0.085 0.000 2.404 173 G HA2 -0.232 3.729 3.960 0.001 0.000 0.214 173 G HA3 -0.232 3.729 3.960 0.001 0.000 0.214 173 G C 1.573 176.507 174.900 0.057 0.000 1.189 173 G CA 0.765 45.900 45.100 0.058 0.000 0.789 173 G HN 0.283 nan 8.290 nan 0.000 0.533 174 L N 1.892 123.120 121.223 0.009 0.000 2.021 174 L HA -0.056 4.285 4.340 0.001 0.000 0.215 174 L C 0.146 176.873 176.870 -0.239 0.000 1.074 174 L CA 2.230 57.001 54.840 -0.114 0.000 0.760 174 L CB -1.123 40.841 42.059 -0.158 0.000 0.889 174 L HN 0.127 nan 8.230 nan 0.000 0.433 175 P HA -0.199 nan 4.420 nan 0.000 0.216 175 P C 1.601 178.756 177.300 -0.241 0.000 1.150 175 P CA 1.504 64.333 63.100 -0.452 0.000 0.837 175 P CB -0.143 31.300 31.700 -0.428 0.000 0.786 176 F N 0.165 119.977 119.950 -0.230 0.000 2.098 176 F HA -0.111 4.418 4.527 0.002 0.000 0.294 176 F C 1.936 177.659 175.800 -0.127 0.000 1.107 176 F CA 1.637 59.547 58.000 -0.151 0.000 1.234 176 F CB -0.943 38.000 39.000 -0.094 0.000 1.002 176 F HN -0.144 nan 8.300 nan 0.000 0.472 177 N N 0.217 119.028 118.700 0.185 0.000 2.069 177 N HA -0.230 4.511 4.740 0.001 0.000 0.191 177 N C 1.890 177.446 175.510 0.077 0.000 1.031 177 N CA 1.576 54.726 53.050 0.166 0.000 0.852 177 N CB -0.347 38.272 38.487 0.220 0.000 1.018 177 N HN 0.389 nan 8.380 nan 0.000 0.423 178 I N 0.513 121.025 120.570 -0.097 0.000 2.252 178 I HA -0.144 4.027 4.170 0.001 0.000 0.245 178 I C 2.083 177.916 176.117 -0.473 0.000 1.102 178 I CA 1.202 62.341 61.300 -0.267 0.000 1.385 178 I CB -0.261 37.513 38.000 -0.378 0.000 1.064 178 I HN 0.056 nan 8.210 nan 0.000 0.414 179 A N -0.155 122.394 122.820 -0.451 0.000 1.940 179 A HA -0.250 4.071 4.320 0.001 0.000 0.219 179 A C 2.520 179.912 177.584 -0.321 0.000 1.176 179 A CA 2.252 54.001 52.037 -0.481 0.000 0.631 179 A CB -1.353 17.425 19.000 -0.370 0.000 0.814 179 A HN 0.594 nan 8.150 nan 0.000 0.446 180 S N -1.771 113.768 115.700 -0.268 0.000 2.345 180 S HA -0.156 4.315 4.470 0.001 0.000 0.220 180 S C 1.921 176.307 174.600 -0.356 0.000 1.031 180 S CA 1.503 59.555 58.200 -0.247 0.000 0.996 180 S CB -0.547 62.566 63.200 -0.145 0.000 0.882 180 S HN 0.604 nan 8.310 nan 0.000 0.445 181 Y N 1.653 121.706 120.300 -0.412 0.000 2.274 181 Y HA 0.016 4.567 4.550 0.001 0.000 0.290 181 Y C 2.684 178.227 175.900 -0.595 0.000 1.145 181 Y CA 0.921 58.673 58.100 -0.580 0.000 1.203 181 Y CB -0.569 37.362 38.460 -0.881 0.000 0.984 181 Y HN 0.393 nan 8.280 nan 0.000 0.533 182 A N -0.503 121.996 122.820 -0.535 0.000 1.930 182 A HA -0.156 4.165 4.320 0.001 0.000 0.217 182 A C 2.111 179.771 177.584 0.127 0.000 1.175 182 A CA 1.403 53.255 52.037 -0.310 0.000 0.627 182 A CB -0.887 17.748 19.000 -0.608 0.000 0.815 182 A HN 0.400 nan 8.150 nan 0.000 0.443 183 L N -0.872 120.412 121.223 0.101 0.000 2.027 183 L HA -0.075 4.265 4.340 0.001 0.000 0.206 183 L C 2.286 179.155 176.870 -0.002 0.000 1.074 183 L CA 1.786 56.660 54.840 0.057 0.000 0.745 183 L CB -0.658 41.300 42.059 -0.169 0.000 0.898 183 L HN 0.386 nan 8.230 nan 0.000 0.433 184 L N -1.228 119.958 121.223 -0.062 0.000 1.970 184 L HA -0.213 4.128 4.340 0.001 0.000 0.212 184 L C 2.436 179.350 176.870 0.073 0.000 1.071 184 L CA 1.950 56.780 54.840 -0.017 0.000 0.751 184 L CB -0.705 41.313 42.059 -0.067 0.000 0.889 184 L HN 0.101 nan 8.230 nan 0.000 0.432 185 V N -0.562 119.419 119.914 0.113 0.000 2.324 185 V HA -0.397 3.724 4.120 0.001 0.000 0.250 185 V C 2.424 178.539 176.094 0.036 0.000 1.060 185 V CA 2.340 64.729 62.300 0.149 0.000 1.042 185 V CB -1.048 30.858 31.823 0.139 0.000 0.650 185 V HN 0.603 nan 8.190 nan 0.000 0.450 186 H N -1.145 117.961 119.070 0.060 0.000 2.387 186 H HA -0.098 4.459 4.556 0.001 0.000 0.299 186 H C 2.282 177.611 175.328 0.001 0.000 1.090 186 H CA 1.970 58.047 56.048 0.047 0.000 1.332 186 H CB -0.187 29.608 29.762 0.055 0.000 1.386 186 H HN 0.336 nan 8.280 nan 0.000 0.516 187 M N -0.872 118.758 119.600 0.050 0.000 2.077 187 M HA -0.169 4.312 4.480 0.001 0.000 0.261 187 M C 2.045 178.335 176.300 -0.016 0.000 1.070 187 M CA 1.339 56.578 55.300 -0.101 0.000 1.125 187 M CB -0.040 32.406 32.600 -0.257 0.000 1.339 187 M HN 0.271 nan 8.290 nan 0.000 0.409 188 M N -0.007 119.574 119.600 -0.030 0.000 2.086 188 M HA -0.135 4.346 4.480 0.001 0.000 0.261 188 M C 2.548 178.820 176.300 -0.047 0.000 1.067 188 M CA 1.828 57.081 55.300 -0.080 0.000 1.116 188 M CB -1.107 31.391 32.600 -0.171 0.000 1.348 188 M HN 0.368 nan 8.290 nan 0.000 0.407 189 A N -0.163 122.647 122.820 -0.018 0.000 1.908 189 A HA -0.252 4.069 4.320 0.001 0.000 0.218 189 A C 2.097 179.690 177.584 0.016 0.000 1.181 189 A CA 2.040 54.074 52.037 -0.005 0.000 0.627 189 A CB -0.945 18.044 19.000 -0.017 0.000 0.818 189 A HN 0.632 nan 8.150 nan 0.000 0.445 190 Q N -1.336 118.492 119.800 0.046 0.000 2.119 190 Q HA -0.200 4.141 4.340 0.001 0.000 0.201 190 Q C 2.102 178.136 176.000 0.057 0.000 0.972 190 Q CA 1.353 57.199 55.803 0.071 0.000 0.847 190 Q CB -0.084 28.729 28.738 0.125 0.000 0.903 190 Q HN 0.632 nan 8.270 nan 0.000 0.433 191 Q N -0.704 119.125 119.800 0.048 0.000 2.172 191 Q HA -0.075 4.265 4.340 0.001 0.000 0.200 191 Q C 1.800 177.794 176.000 -0.010 0.000 0.964 191 Q CA 0.928 56.743 55.803 0.020 0.000 0.855 191 Q CB -0.039 28.699 28.738 0.000 0.000 0.918 191 Q HN 0.433 nan 8.270 nan 0.000 0.444 192 C N 1.160 120.449 119.300 -0.019 0.000 2.673 192 C HA 0.085 4.546 4.460 0.001 0.000 0.274 192 C C 0.068 175.049 174.990 -0.015 0.000 1.276 192 C CA -0.569 58.433 59.018 -0.027 0.000 1.701 192 C CB -0.738 26.974 27.740 -0.046 0.000 1.836 192 C HN 0.482 nan 8.230 nan 0.000 0.596 193 D N 0.817 121.214 120.400 -0.004 0.000 2.772 193 D HA -0.151 4.490 4.640 0.001 0.000 0.233 193 D C -0.277 176.024 176.300 0.001 0.000 1.143 193 D CA 0.827 54.827 54.000 0.001 0.000 0.700 193 D CB -1.202 39.596 40.800 -0.004 0.000 1.076 193 D HN 0.469 nan 8.370 nan 0.000 0.430 194 L N -0.268 120.957 121.223 0.002 0.000 2.313 194 L HA 0.439 4.780 4.340 0.001 0.000 0.268 194 L C 0.993 177.870 176.870 0.011 0.000 1.010 194 L CA -1.017 53.825 54.840 0.005 0.000 0.814 194 L CB 1.385 43.444 42.059 0.001 0.000 1.304 194 L HN -0.231 nan 8.230 nan 0.000 0.441 195 E N 0.837 121.046 120.200 0.015 0.000 2.283 195 E HA 0.345 4.696 4.350 0.001 0.000 0.267 195 E C -0.759 175.845 176.600 0.006 0.000 1.045 195 E CA -0.569 55.842 56.400 0.018 0.000 0.884 195 E CB 2.400 32.116 29.700 0.026 0.000 1.106 195 E HN 0.367 nan 8.360 nan 0.000 0.408 196 V N -0.847 119.053 119.914 -0.024 0.000 2.649 196 V HA 0.647 4.768 4.120 0.001 0.000 0.292 196 V C 0.587 176.688 176.094 0.013 0.000 1.055 196 V CA -0.006 62.254 62.300 -0.067 0.000 1.023 196 V CB 1.041 32.695 31.823 -0.281 0.000 0.992 196 V HN 0.722 nan 8.190 nan 0.000 0.480 197 G N 2.788 111.622 108.800 0.056 0.000 3.441 197 G HA2 0.382 4.343 3.960 0.001 0.000 0.195 197 G HA3 0.382 4.343 3.960 0.001 0.000 0.195 197 G C -0.630 174.339 174.900 0.115 0.000 1.633 197 G CA -0.306 44.851 45.100 0.094 0.000 0.895 197 G HN 0.710 nan 8.290 nan 0.000 0.654 198 D N -0.611 119.873 120.400 0.138 0.000 2.228 198 D HA 0.442 5.083 4.640 0.001 0.000 0.247 198 D C -1.499 174.944 176.300 0.237 0.000 0.995 198 D CA -0.267 53.828 54.000 0.159 0.000 0.903 198 D CB 2.492 43.345 40.800 0.088 0.000 1.205 198 D HN 0.104 nan 8.370 nan 0.000 0.459 199 F N 1.671 121.703 119.950 0.136 0.000 2.402 199 F HA 0.363 4.891 4.527 0.001 0.000 0.355 199 F C -0.858 175.068 175.800 0.209 0.000 1.123 199 F CA -0.676 57.418 58.000 0.157 0.000 1.021 199 F CB 0.910 40.006 39.000 0.159 0.000 1.160 199 F HN -0.047 nan 8.300 nan 0.000 0.451 200 V N 6.456 126.067 119.914 -0.505 0.000 2.370 200 V HA 0.124 4.245 4.120 0.001 0.000 0.279 200 V C -0.879 174.808 176.094 -0.678 0.000 1.029 200 V CA -0.677 61.356 62.300 -0.444 0.000 0.870 200 V CB 0.979 32.650 31.823 -0.254 0.000 0.984 200 V HN 0.808 nan 8.190 nan 0.000 0.451 201 W N 4.607 125.560 121.300 -0.578 0.000 2.433 201 W HA 0.660 5.320 4.660 0.001 0.000 0.315 201 W C -0.170 176.210 176.519 -0.232 0.000 1.087 201 W CA -0.087 57.010 57.345 -0.414 0.000 1.205 201 W CB 1.610 31.016 29.460 -0.089 0.000 1.288 201 W HN 0.546 nan 8.180 nan 0.000 0.504 202 T N 4.924 118.930 114.554 -0.914 0.000 2.848 202 T HA 0.610 4.961 4.350 0.001 0.000 0.285 202 T C -0.150 173.591 174.700 -1.598 0.000 0.995 202 T CA -0.546 61.028 62.100 -0.878 0.000 0.970 202 T CB 1.391 69.993 68.868 -0.443 0.000 0.976 202 T HN 0.613 nan 8.240 nan 0.000 0.441 203 G N 0.821 108.767 108.800 -1.423 0.000 2.420 203 G HA2 0.622 4.583 3.960 0.001 0.000 0.331 203 G HA3 0.622 4.583 3.960 0.001 0.000 0.331 203 G C 0.491 174.951 174.900 -0.734 0.000 1.168 203 G CA -0.560 43.834 45.100 -1.176 0.000 0.936 203 G HN 0.810 nan 8.290 nan 0.000 0.479 204 G N -0.233 108.205 108.800 -0.602 0.000 2.908 204 G HA2 0.156 4.117 3.960 0.001 0.000 0.188 204 G HA3 0.156 4.117 3.960 0.001 0.000 0.188 204 G C -0.105 174.823 174.900 0.046 0.000 1.903 204 G CA 0.002 44.909 45.100 -0.321 0.000 0.883 204 G HN 0.550 nan 8.290 nan 0.000 0.515 205 D N 1.337 121.906 120.400 0.282 0.000 2.374 205 D HA 0.276 4.917 4.640 0.001 0.000 0.240 205 D C -0.531 175.972 176.300 0.338 0.000 1.229 205 D CA 0.189 54.410 54.000 0.368 0.000 0.895 205 D CB 0.217 41.203 40.800 0.311 0.000 1.046 205 D HN -0.028 nan 8.370 nan 0.000 0.498 206 T N 5.681 120.390 114.554 0.259 0.000 2.801 206 T HA 0.257 4.608 4.350 0.001 0.000 0.306 206 T C -0.023 174.747 174.700 0.117 0.000 1.020 206 T CA -0.704 61.493 62.100 0.163 0.000 0.948 206 T CB 0.479 69.474 68.868 0.212 0.000 0.962 206 T HN 0.406 nan 8.240 nan 0.000 0.465 207 H N 1.776 120.873 119.070 0.044 0.000 2.907 207 H HA 0.728 5.284 4.556 0.001 0.000 0.361 207 H C -1.597 173.708 175.328 -0.039 0.000 1.194 207 H CA -1.601 54.419 56.048 -0.048 0.000 1.152 207 H CB 1.134 30.781 29.762 -0.191 0.000 1.867 207 H HN 0.216 nan 8.280 nan 0.000 0.561 208 L N 1.694 122.953 121.223 0.060 0.000 2.381 208 L HA 0.304 4.644 4.340 0.001 0.000 0.274 208 L C -0.754 176.102 176.870 -0.022 0.000 0.988 208 L CA -0.818 54.067 54.840 0.076 0.000 0.824 208 L CB 0.884 42.981 42.059 0.063 0.000 1.263 208 L HN 0.608 nan 8.230 nan 0.000 0.410 209 Y N 1.217 121.497 120.300 -0.033 0.000 2.357 209 Y HA 0.035 4.586 4.550 0.002 0.000 0.340 209 Y C 1.877 177.669 175.900 -0.180 0.000 1.260 209 Y CA 0.627 58.611 58.100 -0.193 0.000 1.425 209 Y CB 1.051 39.211 38.460 -0.500 0.000 1.326 209 Y HN 0.692 nan 8.280 nan 0.000 0.580 210 S N 0.862 116.595 115.700 0.055 0.000 2.368 210 S HA -0.195 4.276 4.470 0.001 0.000 0.225 210 S C 1.303 175.916 174.600 0.022 0.000 1.030 210 S CA 1.561 59.781 58.200 0.033 0.000 0.999 210 S CB -0.417 62.812 63.200 0.048 0.000 0.844 210 S HN 0.777 nan 8.310 nan 0.000 0.459 211 N N 0.624 119.323 118.700 -0.002 0.000 2.416 211 N HA -0.014 4.727 4.740 0.001 0.000 0.215 211 N C 0.160 175.758 175.510 0.147 0.000 1.208 211 N CA 0.377 53.449 53.050 0.037 0.000 0.834 211 N CB -0.797 37.707 38.487 0.028 0.000 1.072 211 N HN 0.599 nan 8.380 nan 0.000 0.472 212 H N -1.442 117.602 119.070 -0.043 0.000 3.398 212 H HA 0.270 4.827 4.556 0.001 0.000 0.260 212 H C 1.159 176.354 175.328 -0.221 0.000 1.189 212 H CA -0.524 55.404 56.048 -0.200 0.000 1.145 212 H CB 0.554 30.185 29.762 -0.218 0.000 1.599 212 H HN 0.013 nan 8.280 nan 0.000 0.615 213 M N 0.926 120.530 119.600 0.006 0.000 2.149 213 M HA -0.150 4.330 4.480 0.001 0.000 0.261 213 M C 1.081 177.382 176.300 0.002 0.000 1.064 213 M CA 1.346 56.636 55.300 -0.017 0.000 1.102 213 M CB -0.463 32.182 32.600 0.075 0.000 1.369 213 M HN 0.290 nan 8.290 nan 0.000 0.408 214 D N 0.213 120.621 120.400 0.015 0.000 2.117 214 D HA -0.143 4.498 4.640 0.001 0.000 0.198 214 D C 2.139 178.421 176.300 -0.030 0.000 0.982 214 D CA 1.185 55.206 54.000 0.035 0.000 0.828 214 D CB -0.234 40.578 40.800 0.021 0.000 0.967 214 D HN 0.388 nan 8.370 nan 0.000 0.464 215 Q N -0.077 119.621 119.800 -0.171 0.000 2.119 215 Q HA -0.049 4.292 4.340 0.001 0.000 0.201 215 Q C 2.198 178.127 176.000 -0.119 0.000 0.972 215 Q CA 1.380 57.032 55.803 -0.251 0.000 0.847 215 Q CB -0.539 27.761 28.738 -0.729 0.000 0.903 215 Q HN 0.194 nan 8.270 nan 0.000 0.433 216 T N 0.280 114.711 114.554 -0.205 0.000 2.684 216 T HA -0.162 4.189 4.350 0.001 0.000 0.267 216 T C 1.435 176.036 174.700 -0.165 0.000 1.036 216 T CA 1.552 63.588 62.100 -0.107 0.000 1.148 216 T CB -0.348 68.390 68.868 -0.217 0.000 0.863 216 T HN 0.388 nan 8.240 nan 0.000 0.436 217 H N 0.340 119.417 119.070 0.012 0.000 2.423 217 H HA 0.098 4.654 4.556 0.001 0.000 0.297 217 H C 2.339 177.671 175.328 0.007 0.000 1.075 217 H CA 0.859 56.910 56.048 0.005 0.000 1.342 217 H CB -0.524 29.237 29.762 -0.003 0.000 1.395 217 H HN 0.186 nan 8.280 nan 0.000 0.530 218 L N 1.186 122.470 121.223 0.103 0.000 1.994 218 L HA -0.191 4.149 4.340 0.001 0.000 0.208 218 L C 2.718 179.615 176.870 0.045 0.000 1.071 218 L CA 1.698 56.578 54.840 0.065 0.000 0.745 218 L CB -0.545 41.548 42.059 0.057 0.000 0.892 218 L HN 0.143 nan 8.230 nan 0.000 0.431 219 Q N -1.200 118.644 119.800 0.073 0.000 2.050 219 Q HA -0.241 4.100 4.340 0.001 0.000 0.202 219 Q C 2.206 178.200 176.000 -0.010 0.000 0.980 219 Q CA 1.814 57.648 55.803 0.053 0.000 0.840 219 Q CB -0.227 28.602 28.738 0.150 0.000 0.898 219 Q HN 0.427 nan 8.270 nan 0.000 0.424 220 L N 0.792 122.015 121.223 -0.000 0.000 2.187 220 L HA -0.135 4.205 4.340 0.001 0.000 0.213 220 L C 2.205 179.073 176.870 -0.004 0.000 1.100 220 L CA 2.066 56.899 54.840 -0.012 0.000 0.765 220 L CB -0.758 41.300 42.059 -0.002 0.000 0.904 220 L HN 0.327 nan 8.230 nan 0.000 0.437 221 S N -1.449 114.252 115.700 0.002 0.000 2.660 221 S HA 0.077 4.548 4.470 0.001 0.000 0.223 221 S C 0.792 175.364 174.600 -0.048 0.000 0.963 221 S CA -0.314 57.883 58.200 -0.005 0.000 0.932 221 S CB -0.280 62.929 63.200 0.014 0.000 0.775 221 S HN 0.357 nan 8.310 nan 0.000 0.531 222 R N 0.685 121.123 120.500 -0.103 0.000 2.732 222 R HA 0.531 4.872 4.340 0.001 0.000 0.278 222 R C -0.674 175.566 176.300 -0.100 0.000 0.976 222 R CA -0.730 55.239 56.100 -0.218 0.000 0.963 222 R CB 0.891 30.811 30.300 -0.634 0.000 1.150 222 R HN 0.179 nan 8.270 nan 0.000 0.478 223 E N 2.666 122.855 120.200 -0.019 0.000 2.156 223 E HA 0.261 4.611 4.350 0.001 0.000 0.279 223 E C -2.290 174.418 176.600 0.180 0.000 0.965 223 E CA -2.007 54.447 56.400 0.091 0.000 0.789 223 E CB 1.741 31.509 29.700 0.114 0.000 1.098 223 E HN 0.264 nan 8.360 nan 0.000 0.397 224 P HA 0.109 nan 4.420 nan 0.000 0.268 224 P C -0.357 177.020 177.300 0.127 0.000 1.205 224 P CA 0.016 63.199 63.100 0.139 0.000 0.771 224 P CB 0.677 32.442 31.700 0.108 0.000 0.858 225 R N 3.137 123.707 120.500 0.116 0.000 2.596 225 R HA 0.477 4.818 4.340 0.001 0.000 0.267 225 R C -2.042 174.299 176.300 0.068 0.000 1.026 225 R CA -1.809 54.325 56.100 0.057 0.000 1.087 225 R CB -0.509 29.791 30.300 0.001 0.000 1.132 225 R HN 0.358 nan 8.270 nan 0.000 0.531 226 P HA -0.084 nan 4.420 nan 0.000 0.266 226 P C -0.904 176.447 177.300 0.085 0.000 1.193 226 P CA -0.165 62.972 63.100 0.061 0.000 0.770 226 P CB 0.411 32.138 31.700 0.044 0.000 0.836 227 L N 5.877 127.154 121.223 0.089 0.000 2.426 227 L HA 0.269 4.609 4.340 0.001 0.000 0.271 227 L C -1.863 175.073 176.870 0.111 0.000 1.169 227 L CA -1.526 53.376 54.840 0.103 0.000 0.836 227 L CB -0.578 41.534 42.059 0.088 0.000 1.112 227 L HN 0.352 nan 8.230 nan 0.000 0.465 228 P HA 0.159 nan 4.420 nan 0.000 0.273 228 P C -1.345 176.000 177.300 0.075 0.000 1.250 228 P CA -0.349 62.813 63.100 0.104 0.000 0.793 228 P CB 0.460 32.193 31.700 0.054 0.000 1.011 229 K N 0.744 121.152 120.400 0.013 0.000 2.324 229 K HA 0.458 4.779 4.320 0.001 0.000 0.253 229 K C -0.542 175.972 176.600 -0.143 0.000 0.932 229 K CA -0.797 55.479 56.287 -0.019 0.000 0.799 229 K CB 1.699 34.191 32.500 -0.013 0.000 1.154 229 K HN 0.469 nan 8.250 nan 0.000 0.425 230 L N 4.509 125.605 121.223 -0.212 0.000 2.275 230 L HA 0.438 4.779 4.340 0.001 0.000 0.288 230 L C -0.919 175.800 176.870 -0.252 0.000 1.046 230 L CA -0.613 53.980 54.840 -0.412 0.000 0.805 230 L CB 0.547 42.138 42.059 -0.780 0.000 1.193 230 L HN 0.457 nan 8.230 nan 0.000 0.426 231 I N 6.393 126.838 120.570 -0.208 0.000 2.498 231 I HA 0.392 4.563 4.170 0.001 0.000 0.290 231 I C -0.060 175.986 176.117 -0.118 0.000 1.032 231 I CA -0.504 60.720 61.300 -0.126 0.000 1.073 231 I CB 2.053 39.996 38.000 -0.096 0.000 1.251 231 I HN 0.495 nan 8.210 nan 0.000 0.426 232 I N 5.768 126.280 120.570 -0.097 0.000 2.339 232 I HA 0.271 4.442 4.170 0.001 0.000 0.290 232 I C 0.731 176.776 176.117 -0.120 0.000 0.994 232 I CA -0.578 60.637 61.300 -0.140 0.000 1.191 232 I CB 1.425 39.371 38.000 -0.089 0.000 1.343 232 I HN 0.505 nan 8.210 nan 0.000 0.458 233 K N 4.981 125.288 120.400 -0.155 0.000 2.417 233 K HA 0.246 4.567 4.320 0.001 0.000 0.196 233 K C 0.292 176.826 176.600 -0.111 0.000 1.023 233 K CA 0.129 56.346 56.287 -0.117 0.000 1.122 233 K CB 0.340 32.770 32.500 -0.118 0.000 0.850 233 K HN 0.439 nan 8.250 nan 0.000 0.521 234 R N -0.453 119.973 120.500 -0.123 0.000 2.709 234 R HA 0.437 4.778 4.340 0.001 0.000 0.270 234 R C -1.882 174.348 176.300 -0.117 0.000 1.038 234 R CA -0.557 55.470 56.100 -0.121 0.000 0.872 234 R CB 1.465 31.674 30.300 -0.151 0.000 1.259 234 R HN 0.024 nan 8.270 nan 0.000 0.473 235 A N 3.958 126.705 122.820 -0.121 0.000 2.654 235 A HA 0.454 4.775 4.320 0.001 0.000 0.345 235 A C -2.263 175.197 177.584 -0.208 0.000 1.368 235 A CA -1.364 50.600 52.037 -0.123 0.000 0.895 235 A CB 0.320 19.287 19.000 -0.056 0.000 1.143 235 A HN 0.378 nan 8.150 nan 0.000 0.490 236 P HA 0.138 nan 4.420 nan 0.000 0.272 236 P C 0.551 177.708 177.300 -0.238 0.000 1.240 236 P CA -0.213 62.662 63.100 -0.376 0.000 0.791 236 P CB 0.817 32.127 31.700 -0.649 0.000 0.978 237 E N -0.519 119.590 120.200 -0.151 0.000 2.401 237 E HA -0.041 4.310 4.350 0.001 0.000 0.199 237 E C 0.663 177.221 176.600 -0.069 0.000 1.023 237 E CA 0.943 57.293 56.400 -0.083 0.000 0.859 237 E CB -0.004 29.670 29.700 -0.044 0.000 0.780 237 E HN 0.583 nan 8.360 nan 0.000 0.523 238 S N -1.397 114.242 115.700 -0.102 0.000 2.567 238 S HA 0.249 4.720 4.470 0.001 0.000 0.270 238 S C 0.407 174.931 174.600 -0.127 0.000 1.152 238 S CA -0.794 57.359 58.200 -0.078 0.000 0.835 238 S CB 0.678 63.902 63.200 0.040 0.000 1.115 238 S HN -0.000 nan 8.310 nan 0.000 0.459 239 I N 0.679 121.132 120.570 -0.195 0.000 2.567 239 I HA -0.008 4.163 4.170 0.001 0.000 0.257 239 I C 0.740 176.796 176.117 -0.102 0.000 1.184 239 I CA 1.372 62.619 61.300 -0.089 0.000 1.451 239 I CB -0.168 37.660 38.000 -0.287 0.000 1.089 239 I HN 0.696 nan 8.210 nan 0.000 0.441 240 F N 0.013 120.068 119.950 0.175 0.000 2.811 240 F HA 0.018 4.546 4.527 0.002 0.000 0.301 240 F C 1.725 177.593 175.800 0.112 0.000 1.151 240 F CA 0.302 58.391 58.000 0.149 0.000 1.412 240 F CB -0.427 38.634 39.000 0.101 0.000 1.113 240 F HN 0.120 nan 8.300 nan 0.000 0.579 241 D N -1.478 119.005 120.400 0.137 0.000 2.369 241 D HA -0.023 4.618 4.640 0.001 0.000 0.211 241 D C 0.143 176.406 176.300 -0.061 0.000 1.077 241 D CA 0.156 54.169 54.000 0.022 0.000 0.842 241 D CB 0.086 40.849 40.800 -0.061 0.000 0.947 241 D HN 0.178 nan 8.370 nan 0.000 0.509 242 Y N 1.555 121.890 120.300 0.058 0.000 2.578 242 Y HA 0.035 4.585 4.550 0.001 0.000 0.339 242 Y C 1.328 177.283 175.900 0.093 0.000 1.231 242 Y CA 0.505 58.620 58.100 0.026 0.000 1.461 242 Y CB 0.632 39.152 38.460 0.100 0.000 1.323 242 Y HN -0.393 nan 8.280 nan 0.000 0.590 243 R N 2.129 122.742 120.500 0.189 0.000 2.740 243 R HA 0.169 4.510 4.340 0.001 0.000 0.282 243 R C 0.668 177.136 176.300 0.279 0.000 0.969 243 R CA -0.811 55.417 56.100 0.214 0.000 0.918 243 R CB 1.028 31.391 30.300 0.105 0.000 1.175 243 R HN 0.795 nan 8.270 nan 0.000 0.464 244 F N 2.856 122.935 119.950 0.215 0.000 2.115 244 F HA -0.249 4.279 4.527 0.002 0.000 0.300 244 F C 1.988 177.899 175.800 0.186 0.000 1.092 244 F CA 1.897 59.999 58.000 0.170 0.000 1.245 244 F CB 0.316 39.360 39.000 0.073 0.000 0.995 244 F HN 0.556 nan 8.300 nan 0.000 0.481 245 E N -0.503 119.656 120.200 -0.067 0.000 2.516 245 E HA -0.138 4.213 4.350 0.001 0.000 0.199 245 E C 0.727 177.204 176.600 -0.205 0.000 1.069 245 E CA 0.710 57.001 56.400 -0.182 0.000 0.876 245 E CB -0.781 28.922 29.700 0.004 0.000 0.843 245 E HN 0.499 nan 8.360 nan 0.000 0.530 246 D N 0.095 120.332 120.400 -0.272 0.000 2.349 246 D HA 0.084 4.725 4.640 0.001 0.000 0.224 246 D C -0.521 175.451 176.300 -0.547 0.000 1.029 246 D CA 0.257 54.008 54.000 -0.415 0.000 0.879 246 D CB -0.005 40.486 40.800 -0.516 0.000 0.906 246 D HN 0.139 nan 8.370 nan 0.000 0.528 247 F N 0.453 120.241 119.950 -0.270 0.000 2.482 247 F HA 0.405 4.932 4.527 0.001 0.000 0.331 247 F C 0.425 176.012 175.800 -0.355 0.000 1.115 247 F CA -1.139 56.663 58.000 -0.330 0.000 0.955 247 F CB 1.865 40.622 39.000 -0.404 0.000 1.136 247 F HN -0.380 nan 8.300 nan 0.000 0.452 248 E N 2.496 122.621 120.200 -0.125 0.000 2.272 248 E HA 0.638 4.989 4.350 0.001 0.000 0.269 248 E C -1.876 174.605 176.600 -0.200 0.000 0.877 248 E CA -0.582 55.724 56.400 -0.157 0.000 0.755 248 E CB 1.577 31.205 29.700 -0.121 0.000 1.192 248 E HN 0.488 nan 8.360 nan 0.000 0.422 249 I N 3.886 124.334 120.570 -0.203 0.000 2.339 249 I HA 0.297 4.468 4.170 0.001 0.000 0.290 249 I C -0.610 175.444 176.117 -0.106 0.000 0.994 249 I CA -0.376 60.790 61.300 -0.222 0.000 1.191 249 I CB 1.408 39.224 38.000 -0.306 0.000 1.343 249 I HN 0.458 nan 8.210 nan 0.000 0.458 250 E N 4.551 124.701 120.200 -0.084 0.000 2.183 250 E HA 0.570 4.921 4.350 0.001 0.000 0.271 250 E C 0.477 177.084 176.600 0.013 0.000 0.919 250 E CA -0.358 56.025 56.400 -0.029 0.000 0.781 250 E CB 1.820 31.499 29.700 -0.034 0.000 1.140 250 E HN 0.759 nan 8.360 nan 0.000 0.402 251 G N 2.519 111.340 108.800 0.034 0.000 2.182 251 G HA2 -0.304 3.657 3.960 0.001 0.000 0.248 251 G HA3 -0.304 3.657 3.960 0.001 0.000 0.248 251 G C -0.574 174.394 174.900 0.114 0.000 1.042 251 G CA 0.207 45.337 45.100 0.051 0.000 0.775 251 G HN 0.412 nan 8.290 nan 0.000 0.501 252 Y N 1.041 121.316 120.300 -0.042 0.000 2.353 252 Y HA 0.571 5.121 4.550 0.001 0.000 0.340 252 Y C -0.347 175.524 175.900 -0.049 0.000 0.972 252 Y CA -1.859 56.214 58.100 -0.045 0.000 1.157 252 Y CB 1.721 40.144 38.460 -0.061 0.000 1.157 252 Y HN 0.157 nan 8.280 nan 0.000 0.495 253 D N 9.009 129.242 120.400 -0.279 0.000 2.405 253 D HA 0.332 4.973 4.640 0.001 0.000 0.264 253 D C -3.104 172.951 176.300 -0.407 0.000 1.240 253 D CA -1.858 51.954 54.000 -0.313 0.000 0.893 253 D CB 1.240 41.941 40.800 -0.166 0.000 1.198 253 D HN 0.233 nan 8.370 nan 0.000 0.514 254 P HA 0.234 nan 4.420 nan 0.000 0.281 254 P C -0.069 177.095 177.300 -0.227 0.000 1.264 254 P CA -0.408 62.431 63.100 -0.434 0.000 0.824 254 P CB 1.259 32.583 31.700 -0.627 0.000 1.092 255 H N 0.086 119.078 119.070 -0.130 0.000 2.639 255 H HA 0.186 4.743 4.556 0.001 0.000 0.373 255 H C -1.783 173.511 175.328 -0.057 0.000 1.372 255 H CA -0.926 55.083 56.048 -0.064 0.000 1.448 255 H CB -0.416 29.334 29.762 -0.020 0.000 1.544 255 H HN 0.295 nan 8.280 nan 0.000 0.615 256 P HA 0.008 nan 4.420 nan 0.000 0.269 256 P C 0.114 177.463 177.300 0.082 0.000 1.209 256 P CA -0.112 63.032 63.100 0.074 0.000 0.776 256 P CB 0.300 32.043 31.700 0.072 0.000 0.876 257 G N 2.367 111.212 108.800 0.075 0.000 2.491 257 G HA2 0.371 4.332 3.960 0.001 0.000 0.238 257 G HA3 0.371 4.332 3.960 0.001 0.000 0.238 257 G C -0.534 174.432 174.900 0.110 0.000 1.277 257 G CA -0.375 44.783 45.100 0.096 0.000 0.851 257 G HN 0.430 nan 8.290 nan 0.000 0.573 258 I N 1.655 122.313 120.570 0.147 0.000 2.436 258 I HA 0.274 4.444 4.170 0.001 0.000 0.289 258 I C -0.231 176.002 176.117 0.193 0.000 1.010 258 I CA -1.034 60.374 61.300 0.180 0.000 1.098 258 I CB 2.160 40.327 38.000 0.279 0.000 1.266 258 I HN 0.156 nan 8.210 nan 0.000 0.434 259 K N 4.560 125.027 120.400 0.112 0.000 2.174 259 K HA 0.820 5.141 4.320 0.001 0.000 0.275 259 K C -0.615 176.002 176.600 0.028 0.000 1.015 259 K CA -0.385 55.953 56.287 0.085 0.000 0.933 259 K CB 2.008 34.539 32.500 0.050 0.000 1.025 259 K HN 0.758 nan 8.250 nan 0.000 0.463 260 A N 3.616 126.446 122.820 0.016 0.000 2.549 260 A HA 0.585 4.906 4.320 0.001 0.000 0.297 260 A C -2.638 174.947 177.584 0.003 0.000 1.061 260 A CA -1.240 50.733 52.037 -0.107 0.000 0.690 260 A CB 1.282 20.010 19.000 -0.454 0.000 1.287 260 A HN 0.507 nan 8.150 nan 0.000 0.402 261 P HA 0.468 nan 4.420 nan 0.000 0.284 261 P C -0.332 177.059 177.300 0.152 0.000 1.253 261 P CA -0.154 63.000 63.100 0.089 0.000 0.800 261 P CB 1.170 32.910 31.700 0.066 0.000 0.961 262 V N 0.818 120.782 119.914 0.084 0.000 2.686 262 V HA 0.560 4.680 4.120 0.001 0.000 0.295 262 V C 0.689 176.772 176.094 -0.018 0.000 1.057 262 V CA -0.957 61.393 62.300 0.082 0.000 1.012 262 V CB 0.550 32.452 31.823 0.132 0.000 1.006 262 V HN 0.753 nan 8.190 nan 0.000 0.477 263 A N 5.442 128.168 122.820 -0.157 0.000 2.274 263 A HA 0.675 4.996 4.320 0.001 0.000 0.309 263 A C 0.418 178.029 177.584 0.046 0.000 1.226 263 A CA -0.679 51.230 52.037 -0.212 0.000 0.853 263 A CB 0.213 18.820 19.000 -0.655 0.000 1.146 263 A HN 1.241 nan 8.150 nan 0.000 0.518 264 I N 0.000 120.614 120.570 0.073 0.000 2.984 264 I HA 0.000 4.171 4.170 0.001 0.000 0.288 264 I CA 0.000 61.370 61.300 0.116 0.000 1.566 264 I CB 0.000 38.025 38.000 0.042 0.000 1.214 264 I HN 0.000 nan 8.210 nan 0.000 0.494