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 3d5n_1_B DATA FIRST_RESID 3 DATA SEQUENCE IGVIILAAGX XXXXXXDKLL AKIDNTPIIX RTIRIYGDLE KIIIVGKYVN DATA SEQUENCE EXLPLLXDQI VIYNPFWNEG ISTSLKLGLR FFKDYDAVLV ALGDXPFVTK DATA SEQUENCE EDVNKIINTF KPNcKAVIPT HKGERGNPVL ISKSLFNEIE KLRGDVGARV DATA SEQUENCE ILNKIKIEEL cFIECSEGVL IDID 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 3 I HA 0.000 nan 4.170 nan 0.000 0.288 3 I C 0.000 176.117 176.117 -0.000 0.000 1.063 3 I CA 0.000 61.304 61.300 0.006 0.000 1.566 3 I CB 0.000 37.964 38.000 -0.061 0.000 1.214 4 G N 3.961 112.556 108.800 -0.342 0.000 2.416 4 G HA2 0.709 4.668 3.960 -0.000 0.000 0.329 4 G HA3 0.709 4.668 3.960 -0.000 0.000 0.329 4 G C -0.754 173.568 174.900 -0.963 0.000 1.173 4 G CA -0.862 43.607 45.100 -1.051 0.000 0.929 4 G HN 0.347 nan 8.290 nan 0.000 0.475 5 V N 2.818 122.410 119.914 -0.536 0.000 2.427 5 V HA 0.411 4.531 4.120 -0.000 0.000 0.286 5 V C 0.011 175.982 176.094 -0.204 0.000 1.034 5 V CA -0.554 61.542 62.300 -0.339 0.000 0.893 5 V CB 1.396 33.062 31.823 -0.263 0.000 0.982 5 V HN 0.585 nan 8.190 nan 0.000 0.452 6 I N 5.772 126.231 120.570 -0.185 0.000 2.354 6 I HA 0.439 4.609 4.170 -0.000 0.000 0.286 6 I C -0.442 175.587 176.117 -0.147 0.000 1.007 6 I CA -0.261 60.999 61.300 -0.068 0.000 1.167 6 I CB 1.404 39.394 38.000 -0.016 0.000 1.320 6 I HN 0.442 nan 8.210 nan 0.000 0.458 7 I N 7.365 127.843 120.570 -0.153 0.000 2.297 7 I HA 0.269 4.439 4.170 -0.000 0.000 0.291 7 I C -0.160 175.902 176.117 -0.092 0.000 1.033 7 I CA -0.453 60.744 61.300 -0.171 0.000 1.253 7 I CB 0.721 38.607 38.000 -0.190 0.000 1.396 7 I HN 0.336 nan 8.210 nan 0.000 0.476 8 L N 6.727 127.910 121.223 -0.066 0.000 2.281 8 L HA 0.521 4.861 4.340 -0.000 0.000 0.285 8 L C 0.625 177.482 176.870 -0.023 0.000 1.074 8 L CA -0.131 54.691 54.840 -0.029 0.000 0.817 8 L CB 0.980 43.034 42.059 -0.008 0.000 1.168 8 L HN 0.743 nan 8.230 nan 0.000 0.434 9 A N 2.468 125.279 122.820 -0.015 0.000 3.165 9 A HA 0.625 4.945 4.320 -0.000 0.000 0.212 9 A C 0.586 178.170 177.584 0.000 0.000 0.935 9 A CA 0.313 52.341 52.037 -0.015 0.000 1.100 9 A CB 0.486 19.466 19.000 -0.033 0.000 1.260 9 A HN 0.774 nan 8.150 nan 0.000 0.532 10 A N -0.267 122.569 122.820 0.027 0.000 2.013 10 A HA 0.586 4.906 4.320 -0.000 0.000 0.204 10 A C 1.543 179.175 177.584 0.081 0.000 1.262 10 A CA 0.962 53.024 52.037 0.042 0.000 0.800 10 A CB -0.687 18.368 19.000 0.091 0.000 0.909 10 A HN 1.353 nan 8.150 nan 0.000 0.472 20 K N 0.472 120.711 120.400 -0.268 0.000 2.589 20 K HA 0.425 4.745 4.320 -0.000 0.000 0.195 20 K C 2.059 178.574 176.600 -0.141 0.000 1.040 20 K CA 1.279 57.474 56.287 -0.154 0.000 0.950 20 K CB -1.157 31.287 32.500 -0.094 0.000 0.781 20 K HN 0.622 nan 8.250 nan 0.000 0.486 21 L N -0.205 120.909 121.223 -0.181 0.000 2.418 21 L HA 0.047 4.387 4.340 -0.000 0.000 0.218 21 L C 1.698 178.493 176.870 -0.125 0.000 1.125 21 L CA 0.096 54.852 54.840 -0.138 0.000 0.835 21 L CB 0.068 42.045 42.059 -0.136 0.000 0.953 21 L HN 0.242 nan 8.230 nan 0.000 0.454 22 L N -0.319 120.817 121.223 -0.145 0.000 2.341 22 L HA 0.147 4.487 4.340 -0.000 0.000 0.214 22 L C 1.627 178.446 176.870 -0.085 0.000 1.115 22 L CA 0.387 55.161 54.840 -0.110 0.000 0.820 22 L CB -1.447 40.541 42.059 -0.118 0.000 0.944 22 L HN 0.087 nan 8.230 nan 0.000 0.452 23 A N 1.109 123.877 122.820 -0.087 0.000 2.577 23 A HA 0.035 4.355 4.320 -0.000 0.000 0.233 23 A C 0.506 178.059 177.584 -0.052 0.000 1.076 23 A CA 0.437 52.437 52.037 -0.062 0.000 0.767 23 A CB -0.011 18.956 19.000 -0.056 0.000 1.017 23 A HN 0.311 nan 8.150 nan 0.000 0.511 24 K N 1.385 121.763 120.400 -0.036 0.000 2.450 24 K HA 0.393 4.713 4.320 -0.000 0.000 0.257 24 K C -1.297 175.292 176.600 -0.017 0.000 0.953 24 K CA -0.553 55.715 56.287 -0.031 0.000 0.844 24 K CB 1.576 34.060 32.500 -0.025 0.000 1.103 24 K HN 0.440 nan 8.250 nan 0.000 0.429 25 I N 3.561 124.118 120.570 -0.023 0.000 2.256 25 I HA 0.059 4.229 4.170 -0.000 0.000 0.294 25 I C -0.259 175.860 176.117 0.004 0.000 1.127 25 I CA 0.314 61.615 61.300 0.002 0.000 1.247 25 I CB -0.362 37.633 38.000 -0.009 0.000 1.460 25 I HN 0.796 nan 8.210 nan 0.000 0.511 26 D N 4.051 124.457 120.400 0.010 0.000 3.108 26 D HA -0.199 4.441 4.640 -0.000 0.000 0.214 26 D C 0.291 176.590 176.300 -0.002 0.000 1.098 26 D CA 0.719 54.723 54.000 0.007 0.000 0.901 26 D CB -1.253 39.554 40.800 0.011 0.000 1.091 26 D HN 0.839 nan 8.370 nan 0.000 0.435 27 N N -1.481 117.216 118.700 -0.006 0.000 2.818 27 N HA -0.180 4.560 4.740 -0.000 0.000 0.250 27 N C -1.025 174.476 175.510 -0.016 0.000 1.108 27 N CA 0.990 54.033 53.050 -0.011 0.000 0.745 27 N CB -1.172 37.311 38.487 -0.008 0.000 1.104 27 N HN 0.469 nan 8.380 nan 0.000 0.557 28 T N -2.971 111.570 114.554 -0.022 0.000 2.928 28 T HA 0.523 4.873 4.350 -0.000 0.000 0.296 28 T C -3.181 171.496 174.700 -0.039 0.000 1.000 28 T CA -1.845 60.238 62.100 -0.028 0.000 0.989 28 T CB 2.833 71.686 68.868 -0.026 0.000 1.005 28 T HN -0.286 nan 8.240 nan 0.000 0.442 29 P HA 0.116 nan 4.420 nan 0.000 0.264 29 P C 1.613 178.874 177.300 -0.066 0.000 1.183 29 P CA -0.492 62.575 63.100 -0.055 0.000 0.763 29 P CB 0.325 31.994 31.700 -0.053 0.000 0.807 30 I N 2.358 122.879 120.570 -0.082 0.000 2.208 30 I HA -0.164 4.006 4.170 -0.000 0.000 0.245 30 I C 1.299 177.359 176.117 -0.095 0.000 1.097 30 I CA 1.019 62.253 61.300 -0.110 0.000 1.363 30 I CB -0.590 37.327 38.000 -0.138 0.000 1.051 30 I HN 0.158 nan 8.210 nan 0.000 0.413 34 T N 2.240 116.770 114.554 -0.039 0.000 2.708 34 T HA -0.000 4.350 4.350 -0.000 0.000 0.266 34 T C 1.852 176.656 174.700 0.174 0.000 1.037 34 T CA 1.405 63.532 62.100 0.044 0.000 1.146 34 T CB -0.091 68.795 68.868 0.029 0.000 0.865 34 T HN 0.109 nan 8.240 nan 0.000 0.435 35 I N 1.398 122.028 120.570 0.101 0.000 2.286 35 I HA -0.197 3.973 4.170 -0.000 0.000 0.248 35 I C 3.281 179.484 176.117 0.143 0.000 1.115 35 I CA 1.334 62.708 61.300 0.123 0.000 1.392 35 I CB -0.525 37.495 38.000 0.034 0.000 1.065 35 I HN 0.198 nan 8.210 nan 0.000 0.418 36 R N 1.757 122.297 120.500 0.067 0.000 2.081 36 R HA -0.123 4.217 4.340 -0.000 0.000 0.235 36 R C 2.016 178.321 176.300 0.008 0.000 1.131 36 R CA 1.768 57.887 56.100 0.031 0.000 0.960 36 R CB -1.774 28.525 30.300 -0.002 0.000 0.856 36 R HN 0.728 nan 8.270 nan 0.000 0.436 37 I N -3.040 117.508 120.570 -0.037 0.000 3.241 37 I HA -0.003 4.167 4.170 -0.000 0.000 0.280 37 I C 0.892 176.779 176.117 -0.384 0.000 1.320 37 I CA 1.123 62.301 61.300 -0.203 0.000 1.413 37 I CB -0.229 37.606 38.000 -0.276 0.000 1.060 37 I HN 0.279 nan 8.210 nan 0.000 0.500 38 Y N 1.956 122.244 120.300 -0.019 0.000 2.507 38 Y HA 0.449 4.999 4.550 -0.000 0.000 0.254 38 Y C 2.079 177.974 175.900 -0.008 0.000 1.171 38 Y CA 0.213 58.303 58.100 -0.015 0.000 1.238 38 Y CB -0.023 38.425 38.460 -0.020 0.000 1.148 38 Y HN 0.323 nan 8.280 nan 0.000 0.525 39 G N 1.327 110.174 108.800 0.078 0.000 2.700 39 G HA2 -0.467 3.493 3.960 -0.000 0.000 0.350 39 G HA3 -0.467 3.493 3.960 -0.000 0.000 0.350 39 G C 0.540 175.481 174.900 0.068 0.000 1.250 39 G CA 1.537 46.669 45.100 0.053 0.000 0.978 39 G HN 0.395 nan 8.290 nan 0.000 0.551 40 D N 0.811 121.245 120.400 0.057 0.000 2.342 40 D HA 0.355 4.995 4.640 -0.000 0.000 0.221 40 D C 0.907 177.250 176.300 0.071 0.000 1.101 40 D CA -0.385 53.649 54.000 0.058 0.000 0.837 40 D CB 0.132 40.959 40.800 0.044 0.000 0.938 40 D HN 0.142 nan 8.370 nan 0.000 0.508 41 L N 1.248 122.523 121.223 0.087 0.000 2.467 41 L HA 0.118 4.458 4.340 -0.000 0.000 0.270 41 L C 0.954 177.879 176.870 0.092 0.000 1.205 41 L CA 0.296 55.189 54.840 0.088 0.000 0.828 41 L CB 0.172 42.290 42.059 0.098 0.000 1.101 41 L HN 0.092 nan 8.230 nan 0.000 0.479 42 E N 2.396 122.665 120.200 0.116 0.000 2.238 42 E HA 0.017 4.367 4.350 -0.000 0.000 0.264 42 E C -0.516 176.171 176.600 0.144 0.000 1.136 42 E CA 0.190 56.690 56.400 0.166 0.000 0.929 42 E CB 0.431 30.314 29.700 0.305 0.000 1.010 42 E HN 0.351 nan 8.360 nan 0.000 0.440 43 K N 2.353 122.814 120.400 0.102 0.000 2.185 43 K HA 0.638 4.957 4.320 -0.000 0.000 0.240 43 K C -0.658 175.979 176.600 0.061 0.000 0.983 43 K CA -0.897 55.419 56.287 0.047 0.000 0.873 43 K CB 1.388 33.882 32.500 -0.010 0.000 1.118 43 K HN 0.205 nan 8.250 nan 0.000 0.441 44 I N 1.716 122.297 120.570 0.018 0.000 2.649 44 I HA 0.253 4.423 4.170 -0.000 0.000 0.289 44 I C -1.758 174.309 176.117 -0.083 0.000 1.222 44 I CA -0.446 60.819 61.300 -0.058 0.000 1.046 44 I CB 1.811 39.771 38.000 -0.067 0.000 1.272 44 I HN 0.447 nan 8.210 nan 0.000 0.425 45 I N 7.460 127.967 120.570 -0.105 0.000 2.339 45 I HA 0.417 4.587 4.170 -0.000 0.000 0.290 45 I C -0.533 175.530 176.117 -0.090 0.000 0.994 45 I CA -0.362 60.885 61.300 -0.089 0.000 1.191 45 I CB 1.080 39.037 38.000 -0.072 0.000 1.343 45 I HN 0.178 nan 8.210 nan 0.000 0.458 46 I N 7.685 128.214 120.570 -0.068 0.000 2.315 46 I HA 0.409 4.579 4.170 -0.000 0.000 0.291 46 I C 0.091 176.194 176.117 -0.025 0.000 1.006 46 I CA -0.533 60.736 61.300 -0.051 0.000 1.265 46 I CB 1.080 39.061 38.000 -0.031 0.000 1.387 46 I HN 0.277 nan 8.210 nan 0.000 0.475 47 V N 3.111 123.020 119.914 -0.007 0.000 2.960 47 V HA 1.063 5.183 4.120 -0.000 0.000 0.315 47 V C 0.085 176.188 176.094 0.015 0.000 1.087 47 V CA -0.329 61.979 62.300 0.013 0.000 0.982 47 V CB 1.524 33.368 31.823 0.034 0.000 1.039 47 V HN 0.793 nan 8.190 nan 0.000 0.437 48 G N 0.667 109.430 108.800 -0.061 0.000 2.890 48 G HA2 0.206 4.166 3.960 -0.000 0.000 0.199 48 G HA3 0.206 4.166 3.960 -0.000 0.000 0.199 48 G C 0.704 175.280 174.900 -0.540 0.000 1.729 48 G CA 0.306 45.245 45.100 -0.268 0.000 0.767 48 G HN 0.890 nan 8.290 nan 0.000 0.804 49 K N -0.561 118.962 120.400 -1.463 0.000 2.113 49 K HA -0.115 4.205 4.320 -0.000 0.000 0.208 49 K C 0.928 177.057 176.600 -0.785 0.000 1.047 49 K CA 1.473 56.918 56.287 -1.403 0.000 0.928 49 K CB -0.310 30.998 32.500 -1.987 0.000 0.716 49 K HN 0.434 nan 8.250 nan 0.000 0.446 50 Y N 0.778 120.869 120.300 -0.349 0.000 2.811 50 Y HA 0.081 4.631 4.550 -0.000 0.000 0.330 50 Y C 1.308 177.123 175.900 -0.141 0.000 1.081 50 Y CA -0.760 57.219 58.100 -0.201 0.000 1.408 50 Y CB 0.205 38.563 38.460 -0.169 0.000 1.235 50 Y HN -0.119 nan 8.280 nan 0.000 0.529 51 V N -1.518 118.374 119.914 -0.036 0.000 2.255 51 V HA -0.355 3.765 4.120 -0.000 0.000 0.247 51 V C 1.622 177.678 176.094 -0.063 0.000 1.051 51 V CA 2.447 64.722 62.300 -0.041 0.000 1.018 51 V CB -0.767 30.983 31.823 -0.122 0.000 0.641 51 V HN 0.500 nan 8.190 nan 0.000 0.445 52 N N 0.221 118.865 118.700 -0.093 0.000 2.272 52 N HA -0.106 4.634 4.740 -0.000 0.000 0.185 52 N C 0.852 176.340 175.510 -0.038 0.000 1.014 52 N CA 1.051 54.054 53.050 -0.078 0.000 0.870 52 N CB -0.078 38.355 38.487 -0.090 0.000 0.975 52 N HN 0.717 nan 8.380 nan 0.000 0.433 56 P HA -0.103 nan 4.420 nan 0.000 0.217 56 P C 1.387 178.670 177.300 -0.028 0.000 1.148 56 P CA 1.202 64.285 63.100 -0.029 0.000 0.828 56 P CB 0.186 31.870 31.700 -0.027 0.000 0.783 57 L N -2.603 118.602 121.223 -0.030 0.000 2.492 57 L HA 0.070 4.410 4.340 -0.000 0.000 0.223 57 L C 1.158 178.011 176.870 -0.029 0.000 1.132 57 L CA 0.999 55.821 54.840 -0.029 0.000 0.850 57 L CB -0.949 41.089 42.059 -0.034 0.000 0.966 57 L HN -0.058 nan 8.230 nan 0.000 0.454 61 Q N 0.413 120.197 119.800 -0.027 0.000 2.445 61 Q HA 0.553 4.893 4.340 -0.000 0.000 0.281 61 Q C 0.036 176.004 176.000 -0.052 0.000 1.101 61 Q CA -0.698 55.084 55.803 -0.034 0.000 0.833 61 Q CB 2.350 31.065 28.738 -0.038 0.000 1.416 61 Q HN 0.192 nan 8.270 nan 0.000 0.451 62 I N 1.387 121.914 120.570 -0.071 0.000 2.337 62 I HA 0.203 4.372 4.170 -0.000 0.000 0.291 62 I C -0.404 175.629 176.117 -0.139 0.000 1.046 62 I CA -0.514 60.718 61.300 -0.113 0.000 1.324 62 I CB 0.807 38.717 38.000 -0.150 0.000 1.409 62 I HN 0.060 nan 8.210 nan 0.000 0.494 63 V N 8.029 127.865 119.914 -0.130 0.000 2.513 63 V HA 0.466 4.586 4.120 -0.000 0.000 0.299 63 V C -0.008 175.999 176.094 -0.144 0.000 1.035 63 V CA -0.553 61.676 62.300 -0.117 0.000 0.889 63 V CB 2.083 33.867 31.823 -0.065 0.000 0.988 63 V HN 0.465 nan 8.190 nan 0.000 0.440 64 I N 4.626 125.105 120.570 -0.152 0.000 2.382 64 I HA 0.332 4.502 4.170 -0.000 0.000 0.286 64 I C -1.034 175.074 176.117 -0.014 0.000 1.002 64 I CA -0.722 60.490 61.300 -0.147 0.000 1.135 64 I CB 1.446 39.269 38.000 -0.295 0.000 1.288 64 I HN 0.648 nan 8.210 nan 0.000 0.448 65 Y N 7.627 127.882 120.300 -0.075 0.000 2.336 65 Y HA 0.223 4.773 4.550 -0.000 0.000 0.335 65 Y C 0.007 175.898 175.900 -0.015 0.000 1.046 65 Y CA -0.560 57.512 58.100 -0.046 0.000 1.198 65 Y CB 0.706 39.135 38.460 -0.051 0.000 1.182 65 Y HN 0.568 nan 8.280 nan 0.000 0.502 66 N N 8.622 126.952 118.700 -0.616 0.000 2.485 66 N HA 0.249 4.989 4.740 -0.000 0.000 0.243 66 N C -2.043 172.967 175.510 -0.833 0.000 0.987 66 N CA -2.068 50.691 53.050 -0.486 0.000 0.940 66 N CB 1.210 39.627 38.487 -0.116 0.000 1.122 66 N HN 0.467 nan 8.380 nan 0.000 0.509 67 P HA -0.051 nan 4.420 nan 0.000 0.233 67 P C -0.037 176.821 177.300 -0.737 0.000 1.167 67 P CA 0.708 63.318 63.100 -0.817 0.000 0.770 67 P CB -0.005 31.230 31.700 -0.775 0.000 0.837 68 F N -0.532 119.307 119.950 -0.184 0.000 2.639 68 F HA 0.189 4.715 4.527 -0.000 0.000 0.300 68 F C 2.099 177.752 175.800 -0.245 0.000 1.109 68 F CA -1.339 56.527 58.000 -0.222 0.000 1.335 68 F CB -1.152 37.766 39.000 -0.137 0.000 1.014 68 F HN 0.000 nan 8.300 nan 0.000 0.537 69 W N 1.806 123.065 121.300 -0.069 0.000 2.321 69 W HA -0.271 4.389 4.660 -0.000 0.000 0.285 69 W C 1.025 177.549 176.519 0.009 0.000 1.213 69 W CA 1.676 58.998 57.345 -0.038 0.000 1.205 69 W CB -1.526 27.886 29.460 -0.080 0.000 1.134 69 W HN 0.400 nan 8.180 nan 0.000 0.549 70 N N 0.704 118.790 118.700 -1.024 0.000 2.515 70 N HA -0.107 4.632 4.740 -0.000 0.000 0.185 70 N C 1.212 176.522 175.510 -0.332 0.000 1.109 70 N CA 0.860 53.382 53.050 -0.881 0.000 0.903 70 N CB -0.374 37.399 38.487 -1.191 0.000 0.969 70 N HN 0.070 nan 8.380 nan 0.000 0.450 71 E N 0.405 120.495 120.200 -0.185 0.000 2.299 71 E HA 0.194 4.544 4.350 -0.000 0.000 0.193 71 E C 0.378 176.952 176.600 -0.043 0.000 0.998 71 E CA 0.649 56.997 56.400 -0.086 0.000 0.851 71 E CB 0.388 30.059 29.700 -0.047 0.000 0.795 71 E HN 0.507 nan 8.360 nan 0.000 0.492 72 G N -0.475 108.320 108.800 -0.008 0.000 2.379 72 G HA2 -0.149 3.811 3.960 -0.000 0.000 0.609 72 G HA3 -0.149 3.811 3.960 -0.000 0.000 0.609 72 G C 0.202 175.131 174.900 0.049 0.000 1.484 72 G CA -0.422 44.692 45.100 0.024 0.000 0.921 72 G HN 0.130 nan 8.290 nan 0.000 0.658 73 I N 1.110 121.717 120.570 0.061 0.000 2.479 73 I HA -0.243 3.927 4.170 -0.000 0.000 0.258 73 I C 2.743 178.887 176.117 0.045 0.000 1.165 73 I CA 2.653 63.990 61.300 0.063 0.000 1.422 73 I CB 0.066 38.100 38.000 0.057 0.000 1.087 73 I HN 0.844 nan 8.210 nan 0.000 0.441 74 S N -0.129 115.590 115.700 0.030 0.000 2.383 74 S HA -0.263 4.207 4.470 -0.000 0.000 0.229 74 S C 2.122 176.733 174.600 0.018 0.000 1.030 74 S CA 1.853 60.064 58.200 0.018 0.000 1.002 74 S CB -1.310 61.892 63.200 0.003 0.000 0.829 74 S HN 0.690 nan 8.310 nan 0.000 0.467 75 T N -0.403 114.166 114.554 0.024 0.000 2.746 75 T HA -0.044 4.306 4.350 -0.000 0.000 0.267 75 T C 2.026 176.768 174.700 0.069 0.000 1.039 75 T CA 1.686 63.810 62.100 0.040 0.000 1.142 75 T CB -1.080 67.835 68.868 0.078 0.000 0.866 75 T HN 0.409 nan 8.240 nan 0.000 0.444 76 S N 1.364 117.107 115.700 0.072 0.000 2.383 76 S HA 0.105 4.575 4.470 -0.000 0.000 0.227 76 S C 1.825 176.451 174.600 0.044 0.000 1.026 76 S CA 0.912 59.150 58.200 0.063 0.000 0.981 76 S CB -0.507 62.731 63.200 0.064 0.000 0.818 76 S HN 0.377 nan 8.310 nan 0.000 0.472 77 L N 1.783 123.027 121.223 0.036 0.000 2.072 77 L HA 0.081 4.421 4.340 -0.000 0.000 0.205 77 L C 2.070 178.950 176.870 0.016 0.000 1.079 77 L CA 1.756 56.610 54.840 0.023 0.000 0.752 77 L CB -0.422 41.650 42.059 0.022 0.000 0.906 77 L HN 0.068 nan 8.230 nan 0.000 0.436 78 K N -1.044 119.365 120.400 0.015 0.000 2.063 78 K HA -0.210 4.110 4.320 -0.000 0.000 0.208 78 K C 2.035 178.642 176.600 0.012 0.000 1.048 78 K CA 1.686 57.973 56.287 -0.000 0.000 0.928 78 K CB -0.356 32.139 32.500 -0.008 0.000 0.713 78 K HN 0.197 nan 8.250 nan 0.000 0.442 79 L N 0.436 121.691 121.223 0.054 0.000 1.994 79 L HA -0.087 4.253 4.340 -0.000 0.000 0.208 79 L C 2.170 179.151 176.870 0.185 0.000 1.071 79 L CA 2.179 57.088 54.840 0.116 0.000 0.745 79 L CB -1.180 40.957 42.059 0.129 0.000 0.892 79 L HN 0.253 nan 8.230 nan 0.000 0.431 80 G N -0.782 108.091 108.800 0.122 0.000 2.470 80 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.220 80 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.220 80 G C 1.591 176.585 174.900 0.157 0.000 1.121 80 G CA 0.631 45.813 45.100 0.136 0.000 0.766 80 G HN 0.370 nan 8.290 nan 0.000 0.553 81 L N 0.556 121.804 121.223 0.041 0.000 2.093 81 L HA 0.015 4.355 4.340 -0.000 0.000 0.208 81 L C 2.887 179.660 176.870 -0.162 0.000 1.085 81 L CA 1.174 55.947 54.840 -0.112 0.000 0.755 81 L CB -0.420 41.542 42.059 -0.162 0.000 0.904 81 L HN 0.256 nan 8.230 nan 0.000 0.435 82 R N -0.864 119.565 120.500 -0.119 0.000 2.152 82 R HA -0.173 4.167 4.340 -0.000 0.000 0.232 82 R C 1.970 178.020 176.300 -0.416 0.000 1.117 82 R CA 1.073 57.021 56.100 -0.253 0.000 0.981 82 R CB -0.677 29.445 30.300 -0.298 0.000 0.870 82 R HN 0.319 nan 8.270 nan 0.000 0.451 83 F N -0.616 119.165 119.950 -0.281 0.000 2.748 83 F HA 0.033 4.560 4.527 -0.000 0.000 0.299 83 F C 0.839 176.200 175.800 -0.731 0.000 1.154 83 F CA 0.668 58.375 58.000 -0.488 0.000 1.446 83 F CB 0.166 38.789 39.000 -0.627 0.000 1.112 83 F HN -0.126 nan 8.300 nan 0.000 0.584 84 F N -1.182 118.632 119.950 -0.225 0.000 2.817 84 F HA 0.261 4.788 4.527 -0.000 0.000 0.319 84 F C 1.657 177.388 175.800 -0.115 0.000 1.136 84 F CA -0.303 57.474 58.000 -0.372 0.000 1.177 84 F CB -0.971 37.690 39.000 -0.565 0.000 1.088 84 F HN -0.218 nan 8.300 nan 0.000 0.520 85 K N 0.468 120.865 120.400 -0.005 0.000 2.163 85 K HA -0.243 4.077 4.320 -0.000 0.000 0.210 85 K C 1.189 177.952 176.600 0.272 0.000 1.048 85 K CA 2.353 58.656 56.287 0.028 0.000 0.928 85 K CB -1.859 30.631 32.500 -0.018 0.000 0.716 85 K HN 0.552 nan 8.250 nan 0.000 0.459 86 D N -1.325 119.276 120.400 0.336 0.000 2.525 86 D HA 0.464 5.104 4.640 -0.000 0.000 0.229 86 D C -0.017 176.524 176.300 0.402 0.000 1.202 86 D CA -0.619 53.577 54.000 0.328 0.000 0.828 86 D CB -0.218 40.699 40.800 0.196 0.000 1.008 86 D HN 0.500 nan 8.370 nan 0.000 0.493 87 Y N 0.371 120.858 120.300 0.312 0.000 2.392 87 Y HA 0.321 4.871 4.550 -0.000 0.000 0.323 87 Y C 1.357 177.387 175.900 0.217 0.000 1.291 87 Y CA -1.191 57.060 58.100 0.252 0.000 1.345 87 Y CB 1.418 40.025 38.460 0.244 0.000 1.320 87 Y HN -0.034 nan 8.280 nan 0.000 0.518 88 D N 0.419 120.943 120.400 0.207 0.000 2.149 88 D HA 0.179 4.819 4.640 -0.000 0.000 0.201 88 D C -0.072 176.223 176.300 -0.009 0.000 0.972 88 D CA 1.243 55.308 54.000 0.108 0.000 0.835 88 D CB 0.225 41.097 40.800 0.120 0.000 0.966 88 D HN 0.424 nan 8.370 nan 0.000 0.476 89 A N -0.150 122.656 122.820 -0.023 0.000 2.594 89 A HA 0.486 4.806 4.320 -0.000 0.000 0.296 89 A C -1.073 176.485 177.584 -0.043 0.000 1.056 89 A CA -0.774 51.208 52.037 -0.092 0.000 0.693 89 A CB 1.194 19.868 19.000 -0.544 0.000 1.278 89 A HN -0.024 nan 8.150 nan 0.000 0.408 90 V N -0.454 119.475 119.914 0.025 0.000 2.581 90 V HA 0.850 4.970 4.120 -0.000 0.000 0.303 90 V C -0.478 175.523 176.094 -0.154 0.000 1.041 90 V CA -0.829 61.353 62.300 -0.197 0.000 0.907 90 V CB 1.443 33.152 31.823 -0.190 0.000 0.994 90 V HN 1.316 nan 8.190 nan 0.000 0.442 91 L N 5.513 126.610 121.223 -0.210 0.000 2.287 91 L HA 0.513 4.853 4.340 -0.000 0.000 0.280 91 L C -0.081 176.714 176.870 -0.123 0.000 1.055 91 L CA -0.090 54.675 54.840 -0.124 0.000 0.863 91 L CB 0.913 42.919 42.059 -0.088 0.000 1.245 91 L HN 0.638 nan 8.230 nan 0.000 0.432 92 V N 5.797 125.668 119.914 -0.071 0.000 2.390 92 V HA 0.440 4.560 4.120 -0.000 0.000 0.260 92 V C 0.934 176.997 176.094 -0.052 0.000 1.043 92 V CA 0.220 62.484 62.300 -0.060 0.000 1.047 92 V CB -0.380 31.432 31.823 -0.018 0.000 1.066 92 V HN 0.884 nan 8.190 nan 0.000 0.481 93 A N 6.580 129.332 122.820 -0.114 0.000 2.320 93 A HA 0.886 5.206 4.320 -0.000 0.000 0.334 93 A C -0.549 176.998 177.584 -0.061 0.000 1.147 93 A CA -0.724 51.259 52.037 -0.090 0.000 0.820 93 A CB 0.946 19.751 19.000 -0.326 0.000 1.218 93 A HN 0.740 nan 8.150 nan 0.000 0.482 94 L N 1.771 122.993 121.223 -0.001 0.000 2.317 94 L HA 0.434 4.774 4.340 -0.000 0.000 0.281 94 L C 1.605 178.471 176.870 -0.006 0.000 1.024 94 L CA -0.570 54.269 54.840 -0.002 0.000 0.810 94 L CB 1.623 43.695 42.059 0.021 0.000 1.240 94 L HN 0.959 nan 8.230 nan 0.000 0.427 95 G N 1.641 110.427 108.800 -0.024 0.000 2.440 95 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.218 95 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.218 95 G C 0.475 175.350 174.900 -0.041 0.000 1.154 95 G CA 0.468 45.548 45.100 -0.034 0.000 0.767 95 G HN 0.803 nan 8.290 nan 0.000 0.552 99 F N 1.108 121.047 119.950 -0.018 0.000 2.797 99 F HA 0.166 4.693 4.527 -0.000 0.000 0.302 99 F C 1.415 177.181 175.800 -0.057 0.000 1.130 99 F CA -0.319 57.659 58.000 -0.038 0.000 1.387 99 F CB -0.394 38.584 39.000 -0.036 0.000 1.107 99 F HN -0.254 nan 8.300 nan 0.000 0.577 100 V N 0.311 120.255 119.914 0.050 0.000 3.432 100 V HA 0.070 4.190 4.120 -0.000 0.000 0.304 100 V C 0.643 176.698 176.094 -0.065 0.000 1.107 100 V CA 0.089 62.380 62.300 -0.015 0.000 1.153 100 V CB 0.698 32.484 31.823 -0.061 0.000 1.072 100 V HN 0.169 nan 8.190 nan 0.000 0.485 101 T N 1.282 115.783 114.554 -0.088 0.000 2.916 101 T HA 0.348 4.698 4.350 -0.000 0.000 0.292 101 T C 0.555 175.176 174.700 -0.131 0.000 1.055 101 T CA -0.783 61.262 62.100 -0.091 0.000 1.009 101 T CB 1.900 70.741 68.868 -0.045 0.000 1.118 101 T HN 0.535 nan 8.240 nan 0.000 0.497 102 K N 0.937 121.266 120.400 -0.118 0.000 2.152 102 K HA -0.105 4.214 4.320 -0.000 0.000 0.206 102 K C 2.062 178.618 176.600 -0.072 0.000 1.048 102 K CA 1.202 57.421 56.287 -0.113 0.000 0.933 102 K CB 0.050 32.504 32.500 -0.076 0.000 0.721 102 K HN 0.673 nan 8.250 nan 0.000 0.447 103 E N 0.678 120.850 120.200 -0.048 0.000 2.047 103 E HA -0.203 4.146 4.350 -0.000 0.000 0.191 103 E C 1.161 177.749 176.600 -0.021 0.000 0.987 103 E CA 1.278 57.664 56.400 -0.024 0.000 0.799 103 E CB 0.069 29.762 29.700 -0.013 0.000 0.752 103 E HN 0.206 nan 8.360 nan 0.000 0.449 104 D N 0.090 120.472 120.400 -0.030 0.000 2.104 104 D HA -0.162 4.478 4.640 -0.000 0.000 0.194 104 D C 2.035 178.323 176.300 -0.021 0.000 0.994 104 D CA 1.187 55.176 54.000 -0.018 0.000 0.830 104 D CB -0.226 40.558 40.800 -0.027 0.000 0.959 104 D HN 0.110 nan 8.370 nan 0.000 0.452 105 V N 1.481 121.359 119.914 -0.060 0.000 2.427 105 V HA -0.181 3.939 4.120 -0.000 0.000 0.248 105 V C 2.059 178.147 176.094 -0.011 0.000 1.051 105 V CA 1.318 63.588 62.300 -0.049 0.000 1.048 105 V CB -0.413 31.326 31.823 -0.140 0.000 0.666 105 V HN 0.202 nan 8.190 nan 0.000 0.456 106 N N 0.232 118.923 118.700 -0.015 0.000 2.244 106 N HA -0.122 4.618 4.740 -0.000 0.000 0.183 106 N C 1.831 177.354 175.510 0.020 0.000 1.016 106 N CA 1.120 54.173 53.050 0.006 0.000 0.866 106 N CB -0.114 38.374 38.487 0.002 0.000 0.980 106 N HN 0.552 nan 8.380 nan 0.000 0.430 107 K N 1.013 121.425 120.400 0.020 0.000 1.984 107 K HA 0.022 4.342 4.320 -0.000 0.000 0.209 107 K C 2.146 178.771 176.600 0.042 0.000 1.046 107 K CA 0.812 57.118 56.287 0.032 0.000 0.934 107 K CB -0.177 32.343 32.500 0.034 0.000 0.717 107 K HN 0.093 nan 8.250 nan 0.000 0.438 108 I N 1.482 122.075 120.570 0.037 0.000 2.236 108 I HA -0.311 3.859 4.170 -0.000 0.000 0.249 108 I C 2.349 178.497 176.117 0.052 0.000 1.102 108 I CA 1.311 62.635 61.300 0.041 0.000 1.365 108 I CB -0.601 37.419 38.000 0.034 0.000 1.051 108 I HN 0.246 nan 8.210 nan 0.000 0.420 109 I N -1.488 119.109 120.570 0.046 0.000 2.400 109 I HA -0.071 4.099 4.170 -0.000 0.000 0.248 109 I C 1.988 178.170 176.117 0.108 0.000 1.109 109 I CA 1.404 62.738 61.300 0.056 0.000 1.425 109 I CB -0.894 37.123 38.000 0.029 0.000 1.094 109 I HN 0.024 nan 8.210 nan 0.000 0.425 110 N N 1.007 119.754 118.700 0.079 0.000 2.443 110 N HA -0.117 4.623 4.740 -0.000 0.000 0.184 110 N C 1.631 177.193 175.510 0.087 0.000 1.037 110 N CA 1.701 54.798 53.050 0.078 0.000 0.896 110 N CB -0.480 38.038 38.487 0.051 0.000 0.959 110 N HN 0.522 nan 8.380 nan 0.000 0.442 111 T N 0.284 114.896 114.554 0.096 0.000 2.985 111 T HA -0.019 4.331 4.350 -0.000 0.000 0.266 111 T C 0.532 175.303 174.700 0.118 0.000 1.076 111 T CA -0.260 61.891 62.100 0.086 0.000 1.135 111 T CB -0.245 68.667 68.868 0.074 0.000 0.890 111 T HN 0.108 nan 8.240 nan 0.000 0.480 112 F N 3.600 123.545 119.950 -0.008 0.000 2.580 112 F HA 0.194 4.721 4.527 -0.000 0.000 0.398 112 F C 0.388 176.180 175.800 -0.013 0.000 1.023 112 F CA -0.128 57.864 58.000 -0.014 0.000 1.188 112 F CB -0.130 38.864 39.000 -0.010 0.000 1.005 112 F HN -0.069 nan 8.300 nan 0.000 0.546 113 K N 6.477 126.541 120.400 -0.560 0.000 2.536 113 K HA 0.282 4.602 4.320 -0.000 0.000 0.269 113 K C -2.177 174.071 176.600 -0.586 0.000 0.965 113 K CA -1.629 54.362 56.287 -0.494 0.000 0.860 113 K CB 1.983 34.355 32.500 -0.212 0.000 1.423 113 K HN 0.114 nan 8.250 nan 0.000 0.438 114 P HA -0.207 nan 4.420 nan 0.000 0.219 114 P C 0.959 178.139 177.300 -0.199 0.000 1.146 114 P CA 1.696 64.614 63.100 -0.303 0.000 0.808 114 P CB 0.037 31.622 31.700 -0.192 0.000 0.779 115 N N -0.820 117.780 118.700 -0.166 0.000 2.120 115 N HA -0.120 4.620 4.740 -0.000 0.000 0.188 115 N C 0.862 176.322 175.510 -0.083 0.000 1.024 115 N CA 1.171 54.163 53.050 -0.098 0.000 0.852 115 N CB -1.327 37.117 38.487 -0.072 0.000 1.003 115 N HN 0.169 nan 8.380 nan 0.000 0.424 116 c N 0.517 119.053 118.600 -0.108 0.000 2.347 116 c HA 0.423 4.992 4.570 -0.000 0.000 0.353 116 c C 1.328 175.406 174.090 -0.019 0.000 1.273 116 c CA -0.800 55.497 56.329 -0.053 0.000 1.861 116 c CB 0.483 42.980 42.510 -0.022 0.000 2.420 116 c HN 0.545 nan 8.230 nan 0.000 0.542 117 K N 1.240 121.640 120.400 0.000 0.000 2.374 117 K HA 0.385 4.705 4.320 -0.000 0.000 0.196 117 K C 0.368 176.991 176.600 0.039 0.000 1.023 117 K CA 0.259 56.558 56.287 0.021 0.000 1.103 117 K CB 0.377 32.873 32.500 -0.008 0.000 0.848 117 K HN 0.829 nan 8.250 nan 0.000 0.528 118 A N 0.457 123.292 122.820 0.026 0.000 2.582 118 A HA 0.425 4.744 4.320 -0.000 0.000 0.297 118 A C -1.487 176.066 177.584 -0.050 0.000 1.059 118 A CA -0.656 51.379 52.037 -0.003 0.000 0.705 118 A CB 1.469 20.445 19.000 -0.040 0.000 1.279 118 A HN -0.088 nan 8.150 nan 0.000 0.404 119 V N 3.318 123.208 119.914 -0.040 0.000 2.350 119 V HA 0.426 4.546 4.120 -0.000 0.000 0.285 119 V C -0.386 175.637 176.094 -0.118 0.000 1.014 119 V CA -0.150 62.105 62.300 -0.076 0.000 0.831 119 V CB 1.194 33.029 31.823 0.021 0.000 1.000 119 V HN 0.694 nan 8.190 nan 0.000 0.433 120 I N 8.197 128.617 120.570 -0.250 0.000 2.321 120 I HA 0.375 4.545 4.170 -0.000 0.000 0.291 120 I C -2.099 173.983 176.117 -0.059 0.000 0.998 120 I CA -1.994 59.195 61.300 -0.185 0.000 1.227 120 I CB 2.294 40.102 38.000 -0.320 0.000 1.368 120 I HN 0.396 nan 8.210 nan 0.000 0.466 121 P HA 0.118 nan 4.420 nan 0.000 0.275 121 P C -0.500 176.880 177.300 0.133 0.000 1.228 121 P CA -0.075 63.070 63.100 0.075 0.000 0.786 121 P CB 1.604 33.343 31.700 0.066 0.000 0.927 122 T N 0.992 115.646 114.554 0.168 0.000 2.903 122 T HA 0.432 4.782 4.350 -0.000 0.000 0.299 122 T C -1.799 173.023 174.700 0.203 0.000 1.093 122 T CA -0.339 61.879 62.100 0.196 0.000 1.002 122 T CB 0.730 69.744 68.868 0.243 0.000 1.127 122 T HN 0.567 nan 8.240 nan 0.000 0.488 123 H N 2.688 121.799 119.070 0.067 0.000 3.108 123 H HA 0.401 4.957 4.556 -0.000 0.000 0.329 123 H C -0.516 174.830 175.328 0.031 0.000 0.978 123 H CA -0.452 55.622 56.048 0.044 0.000 1.413 123 H CB 0.450 30.235 29.762 0.038 0.000 1.670 123 H HN 0.708 nan 8.280 nan 0.000 0.512 124 K N 4.215 124.358 120.400 -0.428 0.000 3.451 124 K HA -0.240 4.080 4.320 -0.000 0.000 0.273 124 K C 0.852 177.368 176.600 -0.141 0.000 0.944 124 K CA 1.044 57.136 56.287 -0.325 0.000 0.734 124 K CB -1.532 30.692 32.500 -0.460 0.000 1.437 124 K HN 1.215 nan 8.250 nan 0.000 0.454 125 G N -0.193 108.559 108.800 -0.081 0.000 2.225 125 G HA2 -0.316 3.643 3.960 -0.000 0.000 0.254 125 G HA3 -0.316 3.643 3.960 -0.000 0.000 0.254 125 G C -0.148 174.746 174.900 -0.009 0.000 0.988 125 G CA 0.698 45.770 45.100 -0.048 0.000 0.625 125 G HN 0.515 nan 8.290 nan 0.000 0.527 126 E N 0.737 120.953 120.200 0.027 0.000 2.195 126 E HA 0.568 4.918 4.350 -0.000 0.000 0.271 126 E C 0.368 177.036 176.600 0.114 0.000 0.923 126 E CA -1.130 55.310 56.400 0.067 0.000 0.790 126 E CB 1.246 30.991 29.700 0.076 0.000 1.155 126 E HN 0.410 nan 8.360 nan 0.000 0.402 127 R N 1.339 121.917 120.500 0.130 0.000 2.457 127 R HA 0.673 5.013 4.340 -0.000 0.000 0.284 127 R C -0.172 176.204 176.300 0.128 0.000 1.024 127 R CA -0.492 55.710 56.100 0.169 0.000 1.025 127 R CB 1.183 31.612 30.300 0.215 0.000 1.063 127 R HN 0.626 nan 8.270 nan 0.000 0.493 128 G N 0.857 109.728 108.800 0.118 0.000 3.195 128 G HA2 0.377 4.337 3.960 -0.000 0.000 0.217 128 G HA3 0.377 4.337 3.960 -0.000 0.000 0.217 128 G C -1.074 173.871 174.900 0.074 0.000 1.166 128 G CA -0.754 44.402 45.100 0.093 0.000 0.812 128 G HN 0.602 nan 8.290 nan 0.000 0.617 129 N N 0.655 119.398 118.700 0.071 0.000 2.357 129 N HA 0.469 5.209 4.740 -0.000 0.000 0.284 129 N C -3.049 172.508 175.510 0.078 0.000 1.236 129 N CA -0.952 52.138 53.050 0.067 0.000 0.774 129 N CB 3.067 41.593 38.487 0.064 0.000 1.534 129 N HN 0.247 nan 8.380 nan 0.000 0.478 130 P HA 0.158 nan 4.420 nan 0.000 0.280 130 P C -0.348 176.979 177.300 0.046 0.000 1.244 130 P CA -0.204 62.944 63.100 0.079 0.000 0.784 130 P CB 1.150 32.929 31.700 0.132 0.000 0.913 131 V N 4.938 124.867 119.914 0.025 0.000 2.583 131 V HA 0.094 4.214 4.120 -0.000 0.000 0.287 131 V C 0.780 176.870 176.094 -0.006 0.000 1.051 131 V CA -0.442 61.861 62.300 0.004 0.000 1.010 131 V CB 1.230 33.054 31.823 0.002 0.000 0.988 131 V HN 0.487 nan 8.190 nan 0.000 0.478 132 L N 7.401 128.613 121.223 -0.019 0.000 2.287 132 L HA 0.526 4.866 4.340 -0.000 0.000 0.280 132 L C -0.434 176.418 176.870 -0.030 0.000 1.055 132 L CA 0.032 54.848 54.840 -0.041 0.000 0.863 132 L CB 0.590 42.619 42.059 -0.051 0.000 1.245 132 L HN 0.536 nan 8.230 nan 0.000 0.432 133 I N 3.778 124.344 120.570 -0.007 0.000 2.396 133 I HA 0.210 4.380 4.170 -0.000 0.000 0.292 133 I C 0.810 176.930 176.117 0.006 0.000 0.999 133 I CA -0.055 61.265 61.300 0.033 0.000 1.310 133 I CB 1.783 39.846 38.000 0.105 0.000 1.404 133 I HN 0.647 nan 8.210 nan 0.000 0.496 134 S N 4.134 119.803 115.700 -0.051 0.000 2.690 134 S HA 0.500 4.970 4.470 -0.000 0.000 0.291 134 S C 1.233 175.444 174.600 -0.649 0.000 1.138 134 S CA -0.241 57.857 58.200 -0.169 0.000 1.013 134 S CB 1.702 64.996 63.200 0.156 0.000 1.053 134 S HN 0.694 nan 8.310 nan 0.000 0.539 135 K N 1.431 121.294 120.400 -0.894 0.000 2.097 135 K HA -0.226 4.094 4.320 -0.000 0.000 0.214 135 K C 2.426 178.535 176.600 -0.818 0.000 1.052 135 K CA 2.855 58.310 56.287 -1.387 0.000 0.932 135 K CB -2.257 29.974 32.500 -0.449 0.000 0.716 135 K HN 1.143 nan 8.250 nan 0.000 0.455 136 S N 0.578 116.056 115.700 -0.371 0.000 2.392 136 S HA -0.119 4.351 4.470 -0.000 0.000 0.232 136 S C 1.737 176.261 174.600 -0.127 0.000 1.041 136 S CA 1.594 59.688 58.200 -0.177 0.000 1.026 136 S CB -0.176 62.966 63.200 -0.096 0.000 0.845 136 S HN 0.366 nan 8.310 nan 0.000 0.465 137 L N 0.152 121.285 121.223 -0.149 0.000 2.592 137 L HA 0.314 4.654 4.340 -0.000 0.000 0.227 137 L C 1.556 178.528 176.870 0.170 0.000 1.127 137 L CA 0.346 55.191 54.840 0.008 0.000 0.884 137 L CB -1.482 40.599 42.059 0.037 0.000 1.065 137 L HN 0.203 nan 8.230 nan 0.000 0.457 138 F N 1.437 121.406 119.950 0.033 0.000 2.069 138 F HA -0.200 4.327 4.527 -0.000 0.000 0.298 138 F C 2.784 178.598 175.800 0.023 0.000 1.113 138 F CA 1.154 59.173 58.000 0.032 0.000 1.214 138 F CB -1.690 37.337 39.000 0.044 0.000 0.978 138 F HN 0.374 nan 8.300 nan 0.000 0.474 139 N N -0.006 118.828 118.700 0.223 0.000 2.381 139 N HA -0.189 4.551 4.740 -0.000 0.000 0.182 139 N C 1.711 177.274 175.510 0.087 0.000 1.025 139 N CA 1.331 54.453 53.050 0.120 0.000 0.888 139 N CB -0.739 37.799 38.487 0.085 0.000 0.965 139 N HN 0.403 nan 8.380 nan 0.000 0.438 140 E N 1.103 121.360 120.200 0.095 0.000 2.028 140 E HA -0.095 4.255 4.350 -0.000 0.000 0.191 140 E C 1.974 178.612 176.600 0.064 0.000 0.988 140 E CA 1.530 57.970 56.400 0.067 0.000 0.799 140 E CB -0.164 29.574 29.700 0.062 0.000 0.755 140 E HN 0.696 nan 8.360 nan 0.000 0.447 141 I N -0.962 119.661 120.570 0.088 0.000 3.111 141 I HA -0.001 4.169 4.170 -0.000 0.000 0.272 141 I C 1.186 177.328 176.117 0.041 0.000 1.268 141 I CA 1.289 62.627 61.300 0.064 0.000 1.467 141 I CB -0.769 37.277 38.000 0.077 0.000 1.087 141 I HN 0.103 nan 8.210 nan 0.000 0.467 142 E N 1.840 122.068 120.200 0.047 0.000 2.347 142 E HA -0.103 4.247 4.350 -0.000 0.000 0.196 142 E C 2.176 178.780 176.600 0.006 0.000 1.008 142 E CA 1.366 57.777 56.400 0.018 0.000 0.852 142 E CB 0.088 29.803 29.700 0.025 0.000 0.783 142 E HN 0.742 nan 8.360 nan 0.000 0.505 143 K N 1.078 121.487 120.400 0.016 0.000 2.379 143 K HA 0.144 4.464 4.320 -0.000 0.000 0.194 143 K C 0.976 177.576 176.600 -0.000 0.000 1.031 143 K CA 0.182 56.472 56.287 0.005 0.000 1.037 143 K CB -0.634 31.873 32.500 0.012 0.000 0.824 143 K HN 0.228 nan 8.250 nan 0.000 0.516 144 L N -1.037 120.189 121.223 0.005 0.000 2.453 144 L HA 0.742 5.082 4.340 -0.000 0.000 0.261 144 L C 0.089 176.951 176.870 -0.012 0.000 1.179 144 L CA -0.594 54.247 54.840 0.002 0.000 0.813 144 L CB 1.206 43.273 42.059 0.013 0.000 1.110 144 L HN 0.407 nan 8.230 nan 0.000 0.466 145 R N 1.679 122.170 120.500 -0.015 0.000 2.906 145 R HA 0.784 5.124 4.340 -0.000 0.000 0.258 145 R C 0.482 176.769 176.300 -0.023 0.000 1.156 145 R CA 0.068 56.150 56.100 -0.029 0.000 0.996 145 R CB -0.439 29.837 30.300 -0.040 0.000 1.259 145 R HN 1.842 nan 8.270 nan 0.000 0.462 146 G N -0.076 108.704 108.800 -0.034 0.000 2.564 146 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.273 146 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.273 146 G C -0.015 174.878 174.900 -0.012 0.000 1.242 146 G CA 1.024 46.109 45.100 -0.026 0.000 0.951 146 G HN 1.339 nan 8.290 nan 0.000 0.564 147 D N -0.230 120.169 120.400 -0.002 0.000 2.895 147 D HA 0.495 5.135 4.640 -0.000 0.000 0.258 147 D C 1.768 178.078 176.300 0.017 0.000 1.311 147 D CA 0.547 54.555 54.000 0.012 0.000 0.843 147 D CB 0.302 41.112 40.800 0.017 0.000 1.055 147 D HN 0.322 nan 8.370 nan 0.000 0.486 148 V N 0.384 120.305 119.914 0.013 0.000 2.239 148 V HA 0.291 4.410 4.120 -0.000 0.000 0.236 148 V C 1.475 177.583 176.094 0.023 0.000 1.040 148 V CA 1.377 63.687 62.300 0.016 0.000 0.996 148 V CB -1.033 30.797 31.823 0.012 0.000 0.640 148 V HN 0.610 nan 8.190 nan 0.000 0.456 149 G N -1.755 107.059 108.800 0.024 0.000 2.619 149 G HA2 0.202 4.162 3.960 -0.000 0.000 0.686 149 G HA3 0.202 4.162 3.960 -0.000 0.000 0.686 149 G C 0.313 175.231 174.900 0.030 0.000 1.256 149 G CA -0.230 44.887 45.100 0.029 0.000 0.826 149 G HN 0.977 nan 8.290 nan 0.000 0.619 150 A N 0.141 122.981 122.820 0.034 0.000 2.125 150 A HA 0.030 4.350 4.320 -0.000 0.000 0.219 150 A C 2.379 179.984 177.584 0.036 0.000 1.156 150 A CA 2.040 54.100 52.037 0.037 0.000 0.671 150 A CB -0.382 18.642 19.000 0.040 0.000 0.794 150 A HN 0.844 nan 8.150 nan 0.000 0.459 151 R N -0.546 119.975 120.500 0.035 0.000 2.136 151 R HA -0.195 4.144 4.340 -0.000 0.000 0.242 151 R C 1.896 178.218 176.300 0.037 0.000 1.131 151 R CA 1.894 58.017 56.100 0.038 0.000 0.937 151 R CB -1.072 29.251 30.300 0.038 0.000 0.863 151 R HN 0.367 nan 8.270 nan 0.000 0.435 152 V N 1.618 121.552 119.914 0.033 0.000 2.469 152 V HA -0.233 3.887 4.120 -0.000 0.000 0.251 152 V C 2.381 178.494 176.094 0.031 0.000 1.064 152 V CA 1.464 63.782 62.300 0.030 0.000 1.066 152 V CB -0.536 31.302 31.823 0.025 0.000 0.667 152 V HN 0.275 nan 8.190 nan 0.000 0.461 153 I N -0.368 120.222 120.570 0.033 0.000 2.179 153 I HA -0.220 3.950 4.170 -0.000 0.000 0.242 153 I C 2.385 178.522 176.117 0.033 0.000 1.088 153 I CA 1.794 63.115 61.300 0.035 0.000 1.357 153 I CB -1.070 36.956 38.000 0.042 0.000 1.051 153 I HN 0.286 nan 8.210 nan 0.000 0.409 154 L N 0.238 121.481 121.223 0.034 0.000 1.994 154 L HA -0.243 4.096 4.340 -0.000 0.000 0.208 154 L C 2.257 179.152 176.870 0.042 0.000 1.071 154 L CA 1.621 56.480 54.840 0.032 0.000 0.745 154 L CB -0.892 41.185 42.059 0.030 0.000 0.892 154 L HN 0.243 nan 8.230 nan 0.000 0.431 155 N N 0.383 119.111 118.700 0.046 0.000 2.182 155 N HA -0.186 4.554 4.740 -0.000 0.000 0.192 155 N C 0.873 176.409 175.510 0.044 0.000 1.007 155 N CA 1.854 54.934 53.050 0.050 0.000 0.873 155 N CB -0.175 38.337 38.487 0.043 0.000 0.998 155 N HN 0.272 nan 8.380 nan 0.000 0.436 156 K N 0.534 120.955 120.400 0.036 0.000 2.360 156 K HA 0.541 4.861 4.320 -0.000 0.000 0.235 156 K C -0.828 175.790 176.600 0.029 0.000 1.077 156 K CA -0.150 56.155 56.287 0.031 0.000 1.035 156 K CB -0.427 32.088 32.500 0.025 0.000 1.623 156 K HN 0.199 nan 8.250 nan 0.000 0.462 157 I N 0.444 121.034 120.570 0.033 0.000 2.753 157 I HA 0.194 4.364 4.170 -0.000 0.000 0.291 157 I C -0.540 175.599 176.117 0.035 0.000 1.425 157 I CA -1.191 60.126 61.300 0.028 0.000 1.039 157 I CB 2.646 40.661 38.000 0.025 0.000 1.349 157 I HN 0.300 nan 8.210 nan 0.000 0.430 158 K N 4.190 124.607 120.400 0.029 0.000 2.437 158 K HA -0.022 4.298 4.320 -0.000 0.000 0.277 158 K C 1.347 177.977 176.600 0.050 0.000 1.073 158 K CA 0.059 56.366 56.287 0.033 0.000 1.105 158 K CB 0.412 32.926 32.500 0.023 0.000 0.881 158 K HN 0.560 nan 8.250 nan 0.000 0.475 159 I N 1.744 122.355 120.570 0.068 0.000 2.479 159 I HA -0.322 3.848 4.170 -0.000 0.000 0.258 159 I C 1.733 177.919 176.117 0.114 0.000 1.165 159 I CA 1.638 63.005 61.300 0.112 0.000 1.422 159 I CB -0.475 37.590 38.000 0.109 0.000 1.087 159 I HN 0.701 nan 8.210 nan 0.000 0.441 160 E N 1.372 121.615 120.200 0.071 0.000 2.478 160 E HA -0.178 4.172 4.350 -0.000 0.000 0.198 160 E C 1.391 178.018 176.600 0.046 0.000 1.046 160 E CA 1.026 57.461 56.400 0.059 0.000 0.870 160 E CB -0.413 29.308 29.700 0.035 0.000 0.818 160 E HN 0.778 nan 8.360 nan 0.000 0.527 161 E N 0.259 120.481 120.200 0.037 0.000 2.472 161 E HA 0.099 4.449 4.350 -0.000 0.000 0.196 161 E C -0.295 176.306 176.600 0.002 0.000 1.033 161 E CA -0.292 56.116 56.400 0.012 0.000 0.886 161 E CB 0.415 30.117 29.700 0.004 0.000 0.944 161 E HN 0.137 nan 8.360 nan 0.000 0.492 162 L N 0.831 122.067 121.223 0.023 0.000 2.334 162 L HA 0.208 4.548 4.340 -0.000 0.000 0.277 162 L C -0.361 176.460 176.870 -0.081 0.000 1.075 162 L CA -0.304 54.497 54.840 -0.065 0.000 0.804 162 L CB 1.323 43.365 42.059 -0.028 0.000 1.174 162 L HN 0.047 nan 8.230 nan 0.000 0.438 163 c N 2.502 120.924 118.600 -0.297 0.000 2.563 163 c HA 0.673 5.243 4.570 -0.000 0.000 0.314 163 c C -0.588 173.228 174.090 -0.456 0.000 1.199 163 c CA -1.096 55.136 56.329 -0.162 0.000 1.564 163 c CB 0.958 43.442 42.510 -0.043 0.000 2.173 163 c HN 0.501 nan 8.230 nan 0.000 0.485 164 F N 3.552 123.522 119.950 0.034 0.000 2.507 164 F HA 0.732 5.259 4.527 -0.000 0.000 0.325 164 F C 0.043 175.865 175.800 0.037 0.000 1.116 164 F CA -0.841 57.181 58.000 0.037 0.000 0.930 164 F CB 1.095 40.113 39.000 0.030 0.000 1.146 164 F HN 0.205 nan 8.300 nan 0.000 0.447 165 I N 1.764 122.436 120.570 0.170 0.000 2.465 165 I HA 0.327 4.497 4.170 -0.000 0.000 0.291 165 I C -0.246 175.947 176.117 0.127 0.000 1.014 165 I CA -1.087 60.287 61.300 0.124 0.000 1.093 165 I CB 1.469 39.518 38.000 0.081 0.000 1.267 165 I HN 0.513 nan 8.210 nan 0.000 0.431 166 E N 4.055 124.322 120.200 0.111 0.000 2.257 166 E HA 0.291 4.641 4.350 -0.000 0.000 0.278 166 E C -0.816 175.858 176.600 0.123 0.000 1.049 166 E CA 0.113 56.585 56.400 0.119 0.000 0.876 166 E CB 1.303 31.055 29.700 0.086 0.000 1.035 166 E HN 0.584 nan 8.360 nan 0.000 0.419 167 C N 1.632 121.026 119.300 0.156 0.000 2.973 167 C HA 0.432 4.892 4.460 -0.000 0.000 0.329 167 C C 0.918 175.969 174.990 0.101 0.000 1.327 167 C CA -0.858 58.221 59.018 0.103 0.000 1.632 167 C CB 1.351 29.129 27.740 0.064 0.000 2.098 167 C HN 0.864 nan 8.230 nan 0.000 0.469 168 S N 0.292 115.983 115.700 -0.014 0.000 2.589 168 S HA -0.053 4.417 4.470 -0.000 0.000 0.256 168 S C 0.878 175.180 174.600 -0.497 0.000 1.383 168 S CA 0.616 58.722 58.200 -0.156 0.000 0.983 168 S CB 0.136 63.278 63.200 -0.097 0.000 0.908 168 S HN 0.902 nan 8.310 nan 0.000 0.572 169 E N 1.020 120.777 120.200 -0.738 0.000 2.268 169 E HA -0.038 4.312 4.350 -0.000 0.000 0.195 169 E C 2.015 178.443 176.600 -0.286 0.000 0.995 169 E CA 0.775 56.695 56.400 -0.800 0.000 0.836 169 E CB -1.099 28.327 29.700 -0.457 0.000 0.763 169 E HN 0.882 nan 8.360 nan 0.000 0.491 170 G N 1.180 109.882 108.800 -0.163 0.000 2.599 170 G HA2 -0.356 3.604 3.960 -0.000 0.000 0.219 170 G HA3 -0.356 3.604 3.960 -0.000 0.000 0.219 170 G C 1.567 176.487 174.900 0.034 0.000 1.193 170 G CA 1.452 46.557 45.100 0.008 0.000 0.778 170 G HN 0.280 nan 8.290 nan 0.000 0.589 171 V N 0.667 120.579 119.914 -0.002 0.000 2.736 171 V HA -0.162 3.958 4.120 -0.000 0.000 0.262 171 V C 2.503 178.631 176.094 0.056 0.000 1.114 171 V CA 1.621 63.943 62.300 0.036 0.000 1.133 171 V CB -0.364 31.483 31.823 0.040 0.000 0.703 171 V HN 0.398 nan 8.190 nan 0.000 0.495 172 L N -0.859 120.386 121.223 0.037 0.000 2.638 172 L HA 0.389 4.729 4.340 -0.000 0.000 0.232 172 L C 0.637 177.545 176.870 0.063 0.000 1.099 172 L CA 0.095 54.972 54.840 0.061 0.000 0.883 172 L CB 0.372 42.477 42.059 0.076 0.000 1.136 172 L HN 0.355 nan 8.230 nan 0.000 0.492 173 I N -2.159 118.456 120.570 0.075 0.000 2.530 173 I HA 0.603 4.773 4.170 -0.000 0.000 0.297 173 I C -1.415 174.833 176.117 0.220 0.000 1.011 173 I CA -0.708 60.656 61.300 0.107 0.000 1.107 173 I CB 1.960 39.974 38.000 0.023 0.000 1.285 173 I HN -0.135 nan 8.210 nan 0.000 0.436 174 D N 5.146 125.659 120.400 0.189 0.000 2.581 174 D HA 0.378 5.018 4.640 -0.000 0.000 0.232 174 D C -0.589 175.818 176.300 0.178 0.000 1.143 174 D CA -0.712 53.395 54.000 0.178 0.000 0.881 174 D CB 2.015 42.871 40.800 0.094 0.000 1.500 174 D HN 0.659 nan 8.370 nan 0.000 0.458 175 I N 0.990 121.642 120.570 0.136 0.000 2.268 175 I HA 0.312 4.482 4.170 -0.000 0.000 0.298 175 I C 0.683 176.833 176.117 0.055 0.000 1.185 175 I CA 0.325 61.692 61.300 0.111 0.000 1.548 175 I CB -0.975 37.056 38.000 0.053 0.000 1.492 175 I HN 0.536 nan 8.210 nan 0.000 0.711 176 D N 0.000 120.436 120.400 0.060 0.000 6.856 176 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 176 D CA 0.000 54.023 54.000 0.039 0.000 0.868 176 D CB 0.000 40.825 40.800 0.042 0.000 0.688 176 D HN 0.000 nan 8.370 nan 0.000 0.683