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 2vvx_1_A DATA FIRST_RESID 40 DATA SEQUENCE IKPDYLEYDD LLDRDEMFTI LEEYFMYRGL LGLRIKYGRL FNEIKKFDND DATA SEQUENCE AEEQFGTIEE LKQKLRLNSE EGADNFIDYI KVQKQDIVKL TVYDCISMIG DATA SEQUENCE LCACVVDVWR NEKLFSRWKY CLRAIKLFIN DHMLDKIKSI LQNRLVYVEM DATA SEQUENCE SKH 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 40 I HA 0.000 nan 4.170 nan 0.000 0.288 40 I C 0.000 176.108 176.117 -0.015 0.000 1.063 40 I CA 0.000 61.300 61.300 -0.000 0.000 1.566 40 I CB 0.000 37.996 38.000 -0.006 0.000 1.214 41 K N 6.303 126.690 120.400 -0.022 0.000 2.120 41 K HA 0.775 5.100 4.320 0.009 0.000 0.245 41 K C -2.468 174.031 176.600 -0.169 0.000 1.024 41 K CA -0.967 55.283 56.287 -0.062 0.000 0.906 41 K CB -0.346 32.147 32.500 -0.012 0.000 1.051 41 K HN 0.498 nan 8.250 nan 0.000 0.491 42 P HA 0.184 nan 4.420 nan 0.000 0.276 42 P C -1.052 175.827 177.300 -0.701 0.000 1.252 42 P CA -0.420 62.408 63.100 -0.453 0.000 0.802 42 P CB 0.649 32.032 31.700 -0.529 0.000 1.035 43 D N 0.237 120.360 120.400 -0.462 0.000 2.264 43 D HA 0.052 4.697 4.640 0.009 0.000 0.250 43 D C -0.157 175.858 176.300 -0.475 0.000 1.113 43 D CA -0.264 53.517 54.000 -0.365 0.000 0.871 43 D CB 0.622 41.348 40.800 -0.125 0.000 1.167 43 D HN 0.234 nan 8.370 nan 0.000 0.447 44 Y N 2.734 122.953 120.300 -0.135 0.000 2.482 44 Y HA 0.007 4.562 4.550 0.009 0.000 0.270 44 Y C 1.731 177.134 175.900 -0.829 0.000 1.152 44 Y CA -0.312 57.596 58.100 -0.321 0.000 1.292 44 Y CB 0.053 38.430 38.460 -0.138 0.000 1.070 44 Y HN 0.384 nan 8.280 nan 0.000 0.528 45 L N 0.994 121.854 121.223 -0.605 0.000 2.021 45 L HA -0.238 4.107 4.340 0.009 0.000 0.215 45 L C 1.199 177.736 176.870 -0.555 0.000 1.074 45 L CA 2.135 56.477 54.840 -0.829 0.000 0.760 45 L CB -0.275 41.263 42.059 -0.868 0.000 0.889 45 L HN 0.230 nan 8.230 nan 0.000 0.433 46 E N -2.525 117.486 120.200 -0.316 0.000 2.624 46 E HA 0.039 4.395 4.350 0.009 0.000 0.210 46 E C -0.730 175.827 176.600 -0.072 0.000 0.997 46 E CA -0.335 55.965 56.400 -0.167 0.000 0.999 46 E CB 0.208 29.823 29.700 -0.142 0.000 1.040 46 E HN 0.317 nan 8.360 nan 0.000 0.469 47 Y N 1.765 121.943 120.300 -0.204 0.000 2.465 47 Y HA -0.021 4.534 4.550 0.008 0.000 0.331 47 Y C 0.861 176.741 175.900 -0.034 0.000 1.102 47 Y CA 0.281 58.331 58.100 -0.084 0.000 1.358 47 Y CB 0.600 39.076 38.460 0.028 0.000 1.213 47 Y HN -0.040 nan 8.280 nan 0.000 0.525 48 D N 3.036 123.247 120.400 -0.316 0.000 2.379 48 D HA 0.021 4.666 4.640 0.009 0.000 0.208 48 D C -0.336 175.839 176.300 -0.209 0.000 1.065 48 D CA 0.650 54.535 54.000 -0.193 0.000 0.848 48 D CB 0.412 41.110 40.800 -0.170 0.000 0.949 48 D HN 0.587 nan 8.370 nan 0.000 0.509 49 D N 0.206 120.343 120.400 -0.439 0.000 2.592 49 D HA 0.409 5.055 4.640 0.009 0.000 0.259 49 D C -0.585 175.820 176.300 0.175 0.000 1.144 49 D CA -0.606 53.277 54.000 -0.195 0.000 1.080 49 D CB 2.210 42.829 40.800 -0.301 0.000 1.225 49 D HN -0.199 nan 8.370 nan 0.000 0.619 50 L N 1.357 122.699 121.223 0.199 0.000 2.628 50 L HA 0.314 4.659 4.340 0.009 0.000 0.258 50 L C -1.600 175.376 176.870 0.175 0.000 1.027 50 L CA -0.200 54.787 54.840 0.245 0.000 0.910 50 L CB 0.333 42.478 42.059 0.144 0.000 1.157 50 L HN 0.311 nan 8.230 nan 0.000 0.452 51 L N 2.428 123.781 121.223 0.217 0.000 2.431 51 L HA 0.488 4.833 4.340 0.009 0.000 0.260 51 L C 1.000 177.939 176.870 0.114 0.000 1.098 51 L CA -0.857 54.072 54.840 0.148 0.000 0.800 51 L CB 0.519 42.678 42.059 0.166 0.000 1.210 51 L HN 0.390 nan 8.230 nan 0.000 0.465 52 D N 0.389 120.840 120.400 0.086 0.000 2.149 52 D HA -0.165 4.480 4.640 0.009 0.000 0.198 52 D C 2.002 178.347 176.300 0.075 0.000 0.990 52 D CA 1.536 55.578 54.000 0.070 0.000 0.839 52 D CB -0.011 40.822 40.800 0.056 0.000 0.948 52 D HN 0.484 nan 8.370 nan 0.000 0.460 53 R N 0.753 121.305 120.500 0.087 0.000 2.237 53 R HA 0.019 4.364 4.340 0.009 0.000 0.219 53 R C 0.122 176.483 176.300 0.103 0.000 1.080 53 R CA 0.582 56.735 56.100 0.087 0.000 0.995 53 R CB -0.236 30.116 30.300 0.086 0.000 0.875 53 R HN 0.024 nan 8.270 nan 0.000 0.462 54 D N 2.659 123.131 120.400 0.119 0.000 2.343 54 D HA 0.044 4.690 4.640 0.009 0.000 0.255 54 D C -0.274 176.062 176.300 0.060 0.000 1.187 54 D CA 0.248 54.319 54.000 0.118 0.000 0.875 54 D CB 0.892 41.762 40.800 0.117 0.000 1.136 54 D HN 0.108 nan 8.370 nan 0.000 0.469 55 E N 2.101 122.343 120.200 0.070 0.000 2.290 55 E HA -0.008 4.347 4.350 0.009 0.000 0.277 55 E C 0.923 177.538 176.600 0.024 0.000 1.035 55 E CA -0.276 56.167 56.400 0.071 0.000 0.873 55 E CB 1.454 31.227 29.700 0.121 0.000 1.029 55 E HN 0.380 nan 8.360 nan 0.000 0.419 56 M N 3.924 123.558 119.600 0.057 0.000 2.117 56 M HA -0.150 4.335 4.480 0.009 0.000 0.262 56 M C 1.497 177.861 176.300 0.106 0.000 1.065 56 M CA 1.409 56.738 55.300 0.049 0.000 1.114 56 M CB -0.319 32.330 32.600 0.082 0.000 1.361 56 M HN 0.567 nan 8.290 nan 0.000 0.408 57 F N -0.008 119.966 119.950 0.039 0.000 2.146 57 F HA -0.146 4.387 4.527 0.010 0.000 0.298 57 F C 2.049 177.908 175.800 0.099 0.000 1.096 57 F CA 1.982 60.031 58.000 0.082 0.000 1.275 57 F CB -0.844 38.207 39.000 0.084 0.000 1.008 57 F HN 0.138 nan 8.300 nan 0.000 0.480 58 T N 1.279 115.901 114.554 0.114 0.000 2.746 58 T HA -0.181 4.174 4.350 0.009 0.000 0.267 58 T C 2.201 176.902 174.700 0.001 0.000 1.039 58 T CA 1.821 63.967 62.100 0.077 0.000 1.142 58 T CB -0.466 68.512 68.868 0.183 0.000 0.866 58 T HN 0.246 nan 8.240 nan 0.000 0.444 59 I N 0.781 121.239 120.570 -0.187 0.000 2.163 59 I HA -0.186 3.989 4.170 0.009 0.000 0.243 59 I C 2.275 178.362 176.117 -0.049 0.000 1.085 59 I CA 1.351 62.478 61.300 -0.289 0.000 1.347 59 I CB -0.418 37.333 38.000 -0.415 0.000 1.044 59 I HN 0.224 nan 8.210 nan 0.000 0.408 60 L N 0.109 121.277 121.223 -0.092 0.000 2.056 60 L HA -0.200 4.145 4.340 0.009 0.000 0.207 60 L C 2.526 179.447 176.870 0.085 0.000 1.078 60 L CA 1.373 56.194 54.840 -0.033 0.000 0.749 60 L CB -0.667 41.408 42.059 0.027 0.000 0.901 60 L HN 0.265 nan 8.230 nan 0.000 0.433 61 E N 0.261 120.409 120.200 -0.087 0.000 2.033 61 E HA -0.273 4.083 4.350 0.009 0.000 0.199 61 E C 2.091 178.798 176.600 0.179 0.000 1.011 61 E CA 1.690 58.124 56.400 0.057 0.000 0.815 61 E CB -0.132 29.561 29.700 -0.011 0.000 0.755 61 E HN 0.515 nan 8.360 nan 0.000 0.451 62 E N -0.132 120.171 120.200 0.171 0.000 2.110 62 E HA -0.216 4.139 4.350 0.009 0.000 0.193 62 E C 1.968 178.714 176.600 0.243 0.000 0.988 62 E CA 0.901 57.430 56.400 0.214 0.000 0.804 62 E CB -0.215 29.782 29.700 0.494 0.000 0.745 62 E HN 0.323 nan 8.360 nan 0.000 0.458 63 Y N 0.432 120.679 120.300 -0.088 0.000 2.145 63 Y HA -0.244 4.311 4.550 0.010 0.000 0.286 63 Y C 1.806 177.412 175.900 -0.490 0.000 1.145 63 Y CA 1.550 59.207 58.100 -0.738 0.000 1.148 63 Y CB -0.277 37.506 38.460 -1.130 0.000 0.981 63 Y HN -0.078 nan 8.280 nan 0.000 0.507 64 F N -0.675 119.212 119.950 -0.105 0.000 2.367 64 F HA -0.129 4.402 4.527 0.007 0.000 0.298 64 F C 2.557 178.254 175.800 -0.171 0.000 1.094 64 F CA 1.352 59.319 58.000 -0.056 0.000 1.409 64 F CB -0.598 38.549 39.000 0.245 0.000 1.064 64 F HN 0.135 nan 8.300 nan 0.000 0.528 65 M N -1.219 118.197 119.600 -0.306 0.000 2.077 65 M HA -0.262 4.224 4.480 0.009 0.000 0.261 65 M C 1.996 177.897 176.300 -0.665 0.000 1.070 65 M CA 2.047 56.695 55.300 -1.086 0.000 1.125 65 M CB -0.396 31.525 32.600 -1.132 0.000 1.339 65 M HN 0.103 nan 8.290 nan 0.000 0.409 66 Y N 0.002 120.125 120.300 -0.295 0.000 2.163 66 Y HA -0.142 4.413 4.550 0.008 0.000 0.288 66 Y C 2.704 178.481 175.900 -0.206 0.000 1.136 66 Y CA 1.957 59.954 58.100 -0.171 0.000 1.147 66 Y CB -0.777 37.717 38.460 0.057 0.000 0.987 66 Y HN 0.305 nan 8.280 nan 0.000 0.509 67 R N -0.040 120.340 120.500 -0.200 0.000 2.092 67 R HA -0.084 4.261 4.340 0.009 0.000 0.231 67 R C 2.387 178.628 176.300 -0.099 0.000 1.119 67 R CA 1.417 57.363 56.100 -0.256 0.000 0.970 67 R CB -0.751 29.171 30.300 -0.630 0.000 0.864 67 R HN 0.378 nan 8.270 nan 0.000 0.440 68 G N 0.127 108.889 108.800 -0.064 0.000 2.471 68 G HA2 -0.105 3.861 3.960 0.009 0.000 0.219 68 G HA3 -0.105 3.861 3.960 0.009 0.000 0.219 68 G C 1.246 176.206 174.900 0.100 0.000 1.125 68 G CA 0.465 45.621 45.100 0.094 0.000 0.775 68 G HN 0.264 nan 8.290 nan 0.000 0.548 69 L N -1.157 120.030 121.223 -0.059 0.000 2.445 69 L HA 0.353 4.698 4.340 0.009 0.000 0.207 69 L C 2.434 179.278 176.870 -0.042 0.000 1.053 69 L CA 0.150 54.941 54.840 -0.080 0.000 0.841 69 L CB -0.060 41.838 42.059 -0.268 0.000 1.074 69 L HN 0.081 nan 8.230 nan 0.000 0.479 70 L N -0.646 120.575 121.223 -0.002 0.000 2.408 70 L HA 0.338 4.684 4.340 0.009 0.000 0.215 70 L C 1.226 178.126 176.870 0.050 0.000 1.081 70 L CA 0.539 55.397 54.840 0.030 0.000 0.840 70 L CB -0.266 41.837 42.059 0.072 0.000 1.002 70 L HN 0.400 nan 8.230 nan 0.000 0.468 71 G N 0.411 109.236 108.800 0.042 0.000 2.632 71 G HA2 -0.274 3.691 3.960 0.009 0.000 0.224 71 G HA3 -0.274 3.691 3.960 0.009 0.000 0.224 71 G C 0.105 175.038 174.900 0.054 0.000 1.341 71 G CA -0.107 45.016 45.100 0.039 0.000 0.880 71 G HN 0.083 nan 8.290 nan 0.000 0.566 72 L N -0.147 121.120 121.223 0.074 0.000 2.556 72 L HA 0.171 4.516 4.340 0.009 0.000 0.226 72 L C 2.614 179.619 176.870 0.224 0.000 1.089 72 L CA 0.363 55.294 54.840 0.151 0.000 0.864 72 L CB 0.046 42.160 42.059 0.091 0.000 1.067 72 L HN 0.321 nan 8.230 nan 0.000 0.477 73 R N 0.826 121.396 120.500 0.116 0.000 3.385 73 R HA 0.225 4.570 4.340 0.009 0.000 0.236 73 R C 0.045 176.364 176.300 0.031 0.000 1.663 73 R CA 0.278 56.419 56.100 0.069 0.000 1.444 73 R CB -1.493 28.832 30.300 0.042 0.000 1.218 73 R HN 0.077 nan 8.270 nan 0.000 0.575 74 I N -0.028 120.574 120.570 0.054 0.000 2.785 74 I HA 0.389 4.565 4.170 0.009 0.000 0.302 74 I C 0.498 176.513 176.117 -0.169 0.000 1.069 74 I CA -1.967 59.326 61.300 -0.012 0.000 1.045 74 I CB 1.500 39.531 38.000 0.051 0.000 1.236 74 I HN 0.110 nan 8.210 nan 0.000 0.429 75 K N 5.294 125.569 120.400 -0.208 0.000 2.402 75 K HA 0.300 4.625 4.320 0.009 0.000 0.285 75 K C -0.872 175.576 176.600 -0.254 0.000 1.054 75 K CA 0.213 56.306 56.287 -0.324 0.000 1.001 75 K CB -0.845 31.532 32.500 -0.205 0.000 0.946 75 K HN 0.532 nan 8.250 nan 0.000 0.473 76 Y N 0.024 120.308 120.300 -0.026 0.000 2.587 76 Y HA 0.748 5.303 4.550 0.009 0.000 0.337 76 Y C 0.864 176.741 175.900 -0.038 0.000 1.065 76 Y CA -1.474 56.615 58.100 -0.019 0.000 1.126 76 Y CB 1.143 39.690 38.460 0.145 0.000 1.279 76 Y HN 0.575 nan 8.280 nan 0.000 0.489 77 G N 0.460 109.328 108.800 0.113 0.000 2.557 77 G HA2 0.269 4.234 3.960 0.009 0.000 0.292 77 G HA3 0.269 4.234 3.960 0.009 0.000 0.292 77 G C 0.323 175.309 174.900 0.144 0.000 1.237 77 G CA -1.097 44.034 45.100 0.052 0.000 0.978 77 G HN 0.784 nan 8.290 nan 0.000 0.498 78 R N -0.937 119.606 120.500 0.072 0.000 2.127 78 R HA -0.114 4.231 4.340 0.009 0.000 0.238 78 R C 2.419 178.779 176.300 0.100 0.000 1.134 78 R CA 0.921 57.068 56.100 0.078 0.000 0.975 78 R CB -0.391 29.922 30.300 0.022 0.000 0.865 78 R HN 0.402 nan 8.270 nan 0.000 0.447 79 L N 0.159 121.456 121.223 0.123 0.000 1.976 79 L HA -0.141 4.204 4.340 0.009 0.000 0.209 79 L C 1.920 178.910 176.870 0.201 0.000 1.071 79 L CA 1.820 56.757 54.840 0.161 0.000 0.746 79 L CB -0.723 41.491 42.059 0.258 0.000 0.890 79 L HN -0.035 nan 8.230 nan 0.000 0.432 80 F N 0.429 120.383 119.950 0.007 0.000 2.161 80 F HA -0.210 4.322 4.527 0.008 0.000 0.300 80 F C 2.571 178.270 175.800 -0.168 0.000 1.089 80 F CA 1.462 59.434 58.000 -0.047 0.000 1.282 80 F CB -1.477 37.590 39.000 0.111 0.000 1.010 80 F HN 0.374 nan 8.300 nan 0.000 0.485 81 N N 0.263 119.042 118.700 0.132 0.000 2.223 81 N HA -0.178 4.568 4.740 0.009 0.000 0.185 81 N C 1.728 177.201 175.510 -0.062 0.000 1.016 81 N CA 1.262 54.327 53.050 0.024 0.000 0.863 81 N CB -0.092 38.528 38.487 0.222 0.000 0.983 81 N HN 0.091 nan 8.380 nan 0.000 0.429 82 E N 0.381 120.535 120.200 -0.077 0.000 2.046 82 E HA -0.042 4.314 4.350 0.009 0.000 0.190 82 E C 2.115 178.452 176.600 -0.437 0.000 0.982 82 E CA 0.646 56.964 56.400 -0.137 0.000 0.800 82 E CB -0.297 29.360 29.700 -0.072 0.000 0.756 82 E HN 0.507 nan 8.360 nan 0.000 0.449 83 I N 1.035 121.178 120.570 -0.711 0.000 2.361 83 I HA -0.254 3.921 4.170 0.009 0.000 0.251 83 I C 2.545 178.098 176.117 -0.941 0.000 1.133 83 I CA 0.980 61.438 61.300 -1.404 0.000 1.413 83 I CB -0.256 36.864 38.000 -1.467 0.000 1.073 83 I HN 0.051 nan 8.210 nan 0.000 0.424 84 K N 1.647 121.764 120.400 -0.472 0.000 2.152 84 K HA -0.195 4.131 4.320 0.009 0.000 0.206 84 K C 1.925 178.472 176.600 -0.088 0.000 1.048 84 K CA 1.384 57.554 56.287 -0.194 0.000 0.933 84 K CB 0.061 32.427 32.500 -0.223 0.000 0.721 84 K HN 0.273 nan 8.250 nan 0.000 0.447 85 K N -0.302 120.051 120.400 -0.077 0.000 2.362 85 K HA -0.074 4.251 4.320 0.009 0.000 0.200 85 K C 1.535 178.289 176.600 0.258 0.000 1.046 85 K CA 0.555 56.893 56.287 0.085 0.000 0.952 85 K CB -0.033 32.531 32.500 0.106 0.000 0.753 85 K HN 0.075 nan 8.250 nan 0.000 0.466 86 F N 2.180 122.130 119.950 -0.000 0.000 2.373 86 F HA -0.170 4.362 4.527 0.008 0.000 0.300 86 F C 1.440 177.275 175.800 0.059 0.000 1.080 86 F CA 0.797 58.816 58.000 0.031 0.000 1.417 86 F CB -0.760 38.245 39.000 0.009 0.000 1.070 86 F HN 0.061 nan 8.300 nan 0.000 0.546 87 D N 0.080 120.619 120.400 0.231 0.000 2.117 87 D HA -0.177 4.468 4.640 0.009 0.000 0.197 87 D C 1.791 178.167 176.300 0.126 0.000 0.987 87 D CA 1.344 55.438 54.000 0.157 0.000 0.829 87 D CB -0.677 40.183 40.800 0.100 0.000 0.961 87 D HN 0.345 nan 8.370 nan 0.000 0.460 88 N N 0.612 119.379 118.700 0.112 0.000 2.104 88 N HA -0.146 4.600 4.740 0.009 0.000 0.190 88 N C 1.179 176.728 175.510 0.064 0.000 1.024 88 N CA 1.286 54.382 53.050 0.077 0.000 0.853 88 N CB -0.076 38.451 38.487 0.067 0.000 1.008 88 N HN 0.138 nan 8.380 nan 0.000 0.424 89 D N 0.673 121.120 120.400 0.078 0.000 2.092 89 D HA -0.109 4.536 4.640 0.009 0.000 0.193 89 D C 2.030 178.354 176.300 0.041 0.000 0.994 89 D CA 1.440 55.463 54.000 0.038 0.000 0.828 89 D CB -0.468 40.350 40.800 0.030 0.000 0.963 89 D HN 0.315 nan 8.370 nan 0.000 0.450 90 A N 0.566 123.463 122.820 0.127 0.000 1.908 90 A HA -0.266 4.059 4.320 0.009 0.000 0.218 90 A C 2.110 179.801 177.584 0.178 0.000 1.181 90 A CA 1.946 54.123 52.037 0.232 0.000 0.627 90 A CB -0.697 18.473 19.000 0.284 0.000 0.818 90 A HN 0.287 nan 8.150 nan 0.000 0.445 91 E N -0.663 119.604 120.200 0.112 0.000 2.077 91 E HA -0.198 4.157 4.350 0.009 0.000 0.193 91 E C 2.234 178.855 176.600 0.035 0.000 0.989 91 E CA 1.522 57.970 56.400 0.079 0.000 0.800 91 E CB -0.172 29.561 29.700 0.056 0.000 0.746 91 E HN 0.682 nan 8.360 nan 0.000 0.452 92 E N 0.723 120.923 120.200 0.000 0.000 2.153 92 E HA -0.261 4.094 4.350 0.009 0.000 0.194 92 E C 1.638 178.180 176.600 -0.095 0.000 0.988 92 E CA 1.612 57.988 56.400 -0.039 0.000 0.811 92 E CB -0.559 29.113 29.700 -0.046 0.000 0.746 92 E HN 0.474 nan 8.360 nan 0.000 0.466 93 Q N -2.404 117.285 119.800 -0.184 0.000 2.304 93 Q HA 0.151 4.496 4.340 0.009 0.000 0.204 93 Q C 1.186 176.910 176.000 -0.461 0.000 0.936 93 Q CA 0.755 56.302 55.803 -0.426 0.000 0.878 93 Q CB 0.267 28.558 28.738 -0.746 0.000 0.983 93 Q HN 0.548 nan 8.270 nan 0.000 0.516 94 F N -0.243 119.753 119.950 0.076 0.000 2.678 94 F HA 0.457 4.988 4.527 0.007 0.000 0.305 94 F C 0.858 176.717 175.800 0.099 0.000 1.090 94 F CA 0.462 58.535 58.000 0.122 0.000 1.272 94 F CB 1.121 40.224 39.000 0.171 0.000 1.060 94 F HN 0.198 nan 8.300 nan 0.000 0.576 95 G N 0.535 109.439 108.800 0.173 0.000 2.655 95 G HA2 -0.054 3.911 3.960 0.009 0.000 0.680 95 G HA3 -0.054 3.911 3.960 0.009 0.000 0.680 95 G C -0.136 174.815 174.900 0.086 0.000 1.302 95 G CA -0.760 44.404 45.100 0.108 0.000 0.872 95 G HN 0.361 nan 8.290 nan 0.000 0.540 96 T N -1.576 113.005 114.554 0.046 0.000 2.898 96 T HA 0.455 4.810 4.350 0.009 0.000 0.301 96 T C 1.714 176.416 174.700 0.003 0.000 1.049 96 T CA 0.423 62.538 62.100 0.025 0.000 1.095 96 T CB 1.428 70.302 68.868 0.011 0.000 0.976 96 T HN 1.493 nan 8.240 nan 0.000 0.539 97 I N 1.209 121.772 120.570 -0.012 0.000 2.361 97 I HA -0.038 4.137 4.170 0.009 0.000 0.251 97 I C 2.085 178.164 176.117 -0.064 0.000 1.133 97 I CA 1.432 62.700 61.300 -0.053 0.000 1.413 97 I CB -0.660 37.300 38.000 -0.066 0.000 1.073 97 I HN 0.775 nan 8.210 nan 0.000 0.424 98 E N 0.271 120.447 120.200 -0.041 0.000 2.110 98 E HA -0.258 4.097 4.350 0.009 0.000 0.193 98 E C 2.087 178.663 176.600 -0.040 0.000 0.988 98 E CA 1.466 57.842 56.400 -0.039 0.000 0.804 98 E CB -0.337 29.349 29.700 -0.023 0.000 0.745 98 E HN 0.654 nan 8.360 nan 0.000 0.458 99 E N 0.533 120.713 120.200 -0.032 0.000 2.028 99 E HA -0.152 4.203 4.350 0.009 0.000 0.190 99 E C 1.992 178.555 176.600 -0.061 0.000 0.984 99 E CA 0.723 57.105 56.400 -0.031 0.000 0.800 99 E CB -0.119 29.574 29.700 -0.010 0.000 0.758 99 E HN 0.206 nan 8.360 nan 0.000 0.448 100 L N 1.121 122.290 121.223 -0.090 0.000 2.081 100 L HA -0.221 4.124 4.340 0.009 0.000 0.212 100 L C 2.861 179.644 176.870 -0.146 0.000 1.080 100 L CA 1.606 56.346 54.840 -0.166 0.000 0.754 100 L CB -0.470 41.471 42.059 -0.198 0.000 0.893 100 L HN 0.167 nan 8.230 nan 0.000 0.433 101 K N -0.125 120.205 120.400 -0.118 0.000 2.063 101 K HA -0.274 4.052 4.320 0.009 0.000 0.208 101 K C 2.374 178.935 176.600 -0.065 0.000 1.048 101 K CA 1.995 58.221 56.287 -0.103 0.000 0.928 101 K CB -0.039 32.405 32.500 -0.094 0.000 0.713 101 K HN 0.385 nan 8.250 nan 0.000 0.442 102 Q N 1.036 120.804 119.800 -0.054 0.000 2.049 102 Q HA -0.095 4.250 4.340 0.009 0.000 0.198 102 Q C 2.012 177.992 176.000 -0.033 0.000 0.971 102 Q CA 1.678 57.460 55.803 -0.034 0.000 0.833 102 Q CB -0.402 28.321 28.738 -0.025 0.000 0.896 102 Q HN 0.138 nan 8.270 nan 0.000 0.434 103 K N 0.352 120.723 120.400 -0.047 0.000 2.057 103 K HA 0.119 4.444 4.320 0.009 0.000 0.207 103 K C 1.831 178.405 176.600 -0.045 0.000 1.049 103 K CA 1.100 57.361 56.287 -0.042 0.000 0.931 103 K CB -0.142 32.326 32.500 -0.054 0.000 0.714 103 K HN 0.512 nan 8.250 nan 0.000 0.440 104 L N 0.214 121.391 121.223 -0.077 0.000 2.592 104 L HA 0.181 4.526 4.340 0.009 0.000 0.227 104 L C -0.295 176.576 176.870 0.003 0.000 1.127 104 L CA -0.099 54.716 54.840 -0.042 0.000 0.884 104 L CB -0.184 41.831 42.059 -0.073 0.000 1.065 104 L HN 0.187 nan 8.230 nan 0.000 0.457 105 R N 0.199 120.694 120.500 -0.009 0.000 3.188 105 R HA -0.196 4.150 4.340 0.009 0.000 0.247 105 R C 0.998 177.322 176.300 0.039 0.000 0.918 105 R CA -0.022 56.082 56.100 0.008 0.000 0.629 105 R CB -2.053 28.253 30.300 0.010 0.000 1.087 105 R HN 0.375 nan 8.270 nan 0.000 0.462 106 L N -0.181 121.066 121.223 0.041 0.000 2.083 106 L HA -0.197 4.148 4.340 0.009 0.000 0.209 106 L C 1.742 178.775 176.870 0.271 0.000 1.083 106 L CA 1.509 56.437 54.840 0.146 0.000 0.752 106 L CB -0.232 41.800 42.059 -0.045 0.000 0.899 106 L HN 0.386 nan 8.230 nan 0.000 0.433 107 N N -0.529 118.251 118.700 0.133 0.000 2.398 107 N HA -0.015 4.730 4.740 0.009 0.000 0.188 107 N C 0.794 176.322 175.510 0.030 0.000 1.122 107 N CA 0.282 53.397 53.050 0.108 0.000 0.866 107 N CB 0.044 38.566 38.487 0.058 0.000 0.970 107 N HN 0.306 nan 8.380 nan 0.000 0.462 108 S N -0.376 115.337 115.700 0.022 0.000 2.634 108 S HA 0.129 4.605 4.470 0.009 0.000 0.261 108 S C 1.240 175.816 174.600 -0.039 0.000 1.271 108 S CA -0.558 57.637 58.200 -0.009 0.000 0.985 108 S CB 1.578 64.777 63.200 -0.002 0.000 0.968 108 S HN 0.166 nan 8.310 nan 0.000 0.568 109 E N 0.248 120.420 120.200 -0.046 0.000 2.160 109 E HA -0.176 4.180 4.350 0.009 0.000 0.195 109 E C 0.933 177.484 176.600 -0.082 0.000 0.991 109 E CA 1.407 57.766 56.400 -0.068 0.000 0.810 109 E CB -0.097 29.575 29.700 -0.047 0.000 0.742 109 E HN 0.775 nan 8.360 nan 0.000 0.466 110 E N -0.984 119.185 120.200 -0.051 0.000 2.465 110 E HA 0.085 4.440 4.350 0.009 0.000 0.191 110 E C 1.333 177.912 176.600 -0.036 0.000 1.053 110 E CA 0.374 56.748 56.400 -0.043 0.000 0.869 110 E CB 0.370 30.062 29.700 -0.013 0.000 0.977 110 E HN 0.324 nan 8.360 nan 0.000 0.483 111 G N 1.362 110.140 108.800 -0.037 0.000 2.476 111 G HA2 -0.330 3.635 3.960 0.009 0.000 0.218 111 G HA3 -0.330 3.635 3.960 0.009 0.000 0.218 111 G C 1.621 176.572 174.900 0.086 0.000 1.164 111 G CA 0.943 46.077 45.100 0.056 0.000 0.768 111 G HN 0.429 nan 8.290 nan 0.000 0.560 112 A N 0.806 123.499 122.820 -0.212 0.000 1.897 112 A HA 0.003 4.328 4.320 0.009 0.000 0.215 112 A C 2.104 179.603 177.584 -0.143 0.000 1.181 112 A CA 1.963 53.740 52.037 -0.433 0.000 0.620 112 A CB -0.372 17.672 19.000 -1.594 0.000 0.821 112 A HN 0.269 nan 8.150 nan 0.000 0.443 113 D N 0.390 120.714 120.400 -0.125 0.000 2.149 113 D HA -0.138 4.508 4.640 0.009 0.000 0.198 113 D C 1.548 177.897 176.300 0.082 0.000 0.990 113 D CA 1.187 55.203 54.000 0.027 0.000 0.839 113 D CB -0.357 40.450 40.800 0.013 0.000 0.948 113 D HN 0.356 nan 8.370 nan 0.000 0.460 114 N N 0.300 119.055 118.700 0.091 0.000 2.120 114 N HA -0.143 4.602 4.740 0.009 0.000 0.188 114 N C 1.678 177.298 175.510 0.184 0.000 1.024 114 N CA 0.359 53.479 53.050 0.118 0.000 0.852 114 N CB -0.648 37.897 38.487 0.097 0.000 1.003 114 N HN 0.190 nan 8.380 nan 0.000 0.424 115 F N 1.975 121.982 119.950 0.095 0.000 2.126 115 F HA -0.111 4.421 4.527 0.009 0.000 0.299 115 F C 1.978 177.871 175.800 0.154 0.000 1.096 115 F CA 0.994 59.068 58.000 0.123 0.000 1.255 115 F CB -0.151 38.961 39.000 0.187 0.000 0.997 115 F HN -0.104 nan 8.300 nan 0.000 0.479 116 I N 0.468 121.078 120.570 0.067 0.000 2.179 116 I HA -0.273 3.902 4.170 0.009 0.000 0.242 116 I C 2.172 178.255 176.117 -0.057 0.000 1.088 116 I CA 1.838 63.120 61.300 -0.029 0.000 1.357 116 I CB -1.523 36.558 38.000 0.134 0.000 1.051 116 I HN 0.177 nan 8.210 nan 0.000 0.409 117 D N -0.078 120.333 120.400 0.017 0.000 2.144 117 D HA -0.268 4.377 4.640 0.009 0.000 0.199 117 D C 2.241 178.541 176.300 -0.000 0.000 0.984 117 D CA 1.099 55.109 54.000 0.017 0.000 0.834 117 D CB -0.131 40.698 40.800 0.047 0.000 0.955 117 D HN 0.321 nan 8.370 nan 0.000 0.465 118 Y N 0.468 120.695 120.300 -0.122 0.000 2.145 118 Y HA -0.141 4.415 4.550 0.009 0.000 0.286 118 Y C 1.943 177.716 175.900 -0.213 0.000 1.145 118 Y CA 1.191 59.206 58.100 -0.141 0.000 1.148 118 Y CB -0.180 38.197 38.460 -0.138 0.000 0.981 118 Y HN -0.012 nan 8.280 nan 0.000 0.507 119 I N 0.784 121.160 120.570 -0.324 0.000 2.163 119 I HA -0.310 3.865 4.170 0.009 0.000 0.243 119 I C 2.216 178.248 176.117 -0.141 0.000 1.085 119 I CA 1.603 62.676 61.300 -0.378 0.000 1.347 119 I CB -1.265 36.443 38.000 -0.486 0.000 1.044 119 I HN 0.273 nan 8.210 nan 0.000 0.408 120 K N 0.164 120.503 120.400 -0.101 0.000 2.063 120 K HA -0.150 4.175 4.320 0.009 0.000 0.208 120 K C 2.150 178.713 176.600 -0.061 0.000 1.048 120 K CA 1.180 57.442 56.287 -0.042 0.000 0.928 120 K CB -0.228 32.252 32.500 -0.032 0.000 0.713 120 K HN 0.140 nan 8.250 nan 0.000 0.442 121 V N 1.457 121.300 119.914 -0.117 0.000 2.295 121 V HA -0.257 3.868 4.120 0.009 0.000 0.246 121 V C 2.365 178.376 176.094 -0.140 0.000 1.049 121 V CA 1.628 63.849 62.300 -0.131 0.000 1.024 121 V CB -0.396 31.328 31.823 -0.165 0.000 0.648 121 V HN 0.328 nan 8.190 nan 0.000 0.447 122 Q N 0.058 119.724 119.800 -0.223 0.000 2.061 122 Q HA -0.250 4.096 4.340 0.009 0.000 0.204 122 Q C 2.232 178.309 176.000 0.128 0.000 0.984 122 Q CA 2.000 57.770 55.803 -0.055 0.000 0.846 122 Q CB -0.530 28.145 28.738 -0.106 0.000 0.902 122 Q HN 0.642 nan 8.270 nan 0.000 0.421 123 K N 0.457 120.947 120.400 0.151 0.000 2.057 123 K HA -0.166 4.159 4.320 0.009 0.000 0.207 123 K C 2.130 178.686 176.600 -0.073 0.000 1.049 123 K CA 1.220 57.479 56.287 -0.047 0.000 0.931 123 K CB 0.064 32.469 32.500 -0.158 0.000 0.714 123 K HN 0.184 nan 8.250 nan 0.000 0.440 124 Q N 0.213 119.986 119.800 -0.044 0.000 2.030 124 Q HA -0.184 4.161 4.340 0.009 0.000 0.204 124 Q C 1.525 177.507 176.000 -0.029 0.000 0.986 124 Q CA 1.898 57.676 55.803 -0.042 0.000 0.843 124 Q CB -0.009 28.707 28.738 -0.035 0.000 0.904 124 Q HN 0.357 nan 8.270 nan 0.000 0.420 125 D N -0.080 120.311 120.400 -0.015 0.000 2.269 125 D HA 0.019 4.665 4.640 0.009 0.000 0.208 125 D C 0.185 176.490 176.300 0.009 0.000 0.963 125 D CA 0.549 54.547 54.000 -0.003 0.000 0.864 125 D CB 0.125 40.924 40.800 -0.001 0.000 0.936 125 D HN 0.206 nan 8.370 nan 0.000 0.505 126 I N 1.154 121.735 120.570 0.018 0.000 2.396 126 I HA -0.044 4.132 4.170 0.009 0.000 0.289 126 I C 1.595 177.708 176.117 -0.008 0.000 1.056 126 I CA -0.542 60.771 61.300 0.023 0.000 1.365 126 I CB 1.748 39.785 38.000 0.061 0.000 1.407 126 I HN -0.243 nan 8.210 nan 0.000 0.509 127 V N 5.230 125.141 119.914 -0.004 0.000 2.216 127 V HA -0.167 3.959 4.120 0.009 0.000 0.243 127 V C 1.079 177.161 176.094 -0.020 0.000 1.044 127 V CA 1.458 63.751 62.300 -0.012 0.000 0.995 127 V CB -0.450 31.369 31.823 -0.007 0.000 0.633 127 V HN 0.665 nan 8.190 nan 0.000 0.446 128 K N 0.594 120.986 120.400 -0.013 0.000 2.483 128 K HA 0.369 4.694 4.320 0.009 0.000 0.256 128 K C -1.278 175.315 176.600 -0.012 0.000 0.961 128 K CA -0.822 55.455 56.287 -0.018 0.000 0.873 128 K CB 1.453 33.946 32.500 -0.011 0.000 1.107 128 K HN 0.134 nan 8.250 nan 0.000 0.432 129 L N 3.918 125.120 121.223 -0.035 0.000 2.499 129 L HA 0.080 4.425 4.340 0.009 0.000 0.273 129 L C 0.240 177.111 176.870 0.001 0.000 1.195 129 L CA 0.937 55.756 54.840 -0.034 0.000 0.882 129 L CB 0.752 42.739 42.059 -0.120 0.000 1.133 129 L HN 0.732 nan 8.230 nan 0.000 0.483 130 T N 0.852 115.427 114.554 0.035 0.000 2.950 130 T HA 0.279 4.634 4.350 0.009 0.000 0.288 130 T C 0.947 175.647 174.700 0.000 0.000 1.035 130 T CA -0.225 61.895 62.100 0.033 0.000 1.028 130 T CB 1.351 70.273 68.868 0.089 0.000 1.109 130 T HN 0.350 nan 8.240 nan 0.000 0.514 131 V N 0.879 120.726 119.914 -0.113 0.000 2.594 131 V HA -0.094 4.032 4.120 0.009 0.000 0.253 131 V C 1.671 177.607 176.094 -0.263 0.000 1.069 131 V CA 1.556 63.721 62.300 -0.224 0.000 1.082 131 V CB -1.245 30.347 31.823 -0.385 0.000 0.680 131 V HN 0.901 nan 8.190 nan 0.000 0.469 132 Y N 0.364 120.648 120.300 -0.027 0.000 2.373 132 Y HA -0.050 4.507 4.550 0.012 0.000 0.293 132 Y C 2.425 178.314 175.900 -0.019 0.000 1.129 132 Y CA 1.257 59.320 58.100 -0.062 0.000 1.226 132 Y CB -0.459 37.964 38.460 -0.062 0.000 1.000 132 Y HN 0.358 nan 8.280 nan 0.000 0.549 133 D N -0.848 119.660 120.400 0.179 0.000 2.097 133 D HA -0.174 4.471 4.640 0.009 0.000 0.195 133 D C 2.214 178.732 176.300 0.363 0.000 0.989 133 D CA 1.485 55.638 54.000 0.255 0.000 0.827 133 D CB -0.563 40.409 40.800 0.287 0.000 0.966 133 D HN 0.306 nan 8.370 nan 0.000 0.456 134 C N 0.728 120.216 119.300 0.312 0.000 2.425 134 C HA -0.043 4.423 4.460 0.009 0.000 0.277 134 C C 2.899 177.962 174.990 0.121 0.000 1.280 134 C CA -0.100 59.116 59.018 0.330 0.000 1.744 134 C CB -0.937 26.935 27.740 0.221 0.000 1.989 134 C HN 0.327 nan 8.230 nan 0.000 0.491 135 I N 0.919 121.453 120.570 -0.060 0.000 2.179 135 I HA -0.211 3.964 4.170 0.009 0.000 0.242 135 I C 2.566 178.592 176.117 -0.153 0.000 1.088 135 I CA 1.588 62.666 61.300 -0.370 0.000 1.357 135 I CB -0.513 37.092 38.000 -0.658 0.000 1.051 135 I HN 0.271 nan 8.210 nan 0.000 0.409 136 S N 0.543 116.256 115.700 0.021 0.000 2.370 136 S HA -0.239 4.236 4.470 0.009 0.000 0.226 136 S C 2.010 176.810 174.600 0.334 0.000 1.033 136 S CA 1.515 59.818 58.200 0.171 0.000 1.011 136 S CB -0.354 62.915 63.200 0.114 0.000 0.852 136 S HN 0.415 nan 8.310 nan 0.000 0.457 137 M N 1.241 120.997 119.600 0.260 0.000 2.117 137 M HA -0.082 4.403 4.480 0.009 0.000 0.262 137 M C 1.873 178.211 176.300 0.065 0.000 1.065 137 M CA 1.611 56.884 55.300 -0.045 0.000 1.114 137 M CB -0.749 31.464 32.600 -0.644 0.000 1.361 137 M HN 0.302 nan 8.290 nan 0.000 0.408 138 I N -0.090 120.597 120.570 0.196 0.000 2.179 138 I HA -0.215 3.960 4.170 0.009 0.000 0.242 138 I C 2.557 178.932 176.117 0.431 0.000 1.088 138 I CA 1.370 62.904 61.300 0.390 0.000 1.357 138 I CB -1.139 37.147 38.000 0.476 0.000 1.051 138 I HN 0.397 nan 8.210 nan 0.000 0.409 139 G N 1.038 110.064 108.800 0.376 0.000 2.469 139 G HA2 -0.286 3.680 3.960 0.009 0.000 0.220 139 G HA3 -0.286 3.680 3.960 0.009 0.000 0.220 139 G C 1.665 176.719 174.900 0.256 0.000 1.136 139 G CA 0.841 46.137 45.100 0.327 0.000 0.759 139 G HN 0.282 nan 8.290 nan 0.000 0.562 140 L N 0.597 121.963 121.223 0.239 0.000 2.027 140 L HA -0.031 4.314 4.340 0.009 0.000 0.206 140 L C 2.844 179.787 176.870 0.123 0.000 1.074 140 L CA 1.749 56.690 54.840 0.168 0.000 0.745 140 L CB -0.854 41.255 42.059 0.083 0.000 0.898 140 L HN 0.252 nan 8.230 nan 0.000 0.433 141 C N -0.104 119.316 119.300 0.200 0.000 2.401 141 C HA -0.195 4.270 4.460 0.009 0.000 0.276 141 C C 3.023 178.124 174.990 0.184 0.000 1.233 141 C CA 0.755 59.847 59.018 0.124 0.000 1.753 141 C CB -1.789 25.995 27.740 0.074 0.000 2.029 141 C HN 0.745 nan 8.230 nan 0.000 0.478 142 A N -0.733 122.347 122.820 0.433 0.000 1.883 142 A HA -0.242 4.083 4.320 0.009 0.000 0.217 142 A C 2.164 179.794 177.584 0.075 0.000 1.186 142 A CA 2.289 54.523 52.037 0.328 0.000 0.624 142 A CB -1.185 17.982 19.000 0.277 0.000 0.822 142 A HN 0.682 nan 8.150 nan 0.000 0.444 143 C N -1.360 117.959 119.300 0.032 0.000 2.425 143 C HA -0.039 4.426 4.460 0.009 0.000 0.277 143 C C 2.741 177.611 174.990 -0.200 0.000 1.280 143 C CA 0.972 59.958 59.018 -0.055 0.000 1.744 143 C CB -1.255 26.473 27.740 -0.021 0.000 1.989 143 C HN 0.456 nan 8.230 nan 0.000 0.491 144 V N -0.073 119.640 119.914 -0.335 0.000 2.358 144 V HA -0.153 3.973 4.120 0.009 0.000 0.246 144 V C 2.443 178.040 176.094 -0.828 0.000 1.047 144 V CA 1.848 63.702 62.300 -0.743 0.000 1.035 144 V CB -0.627 30.491 31.823 -1.174 0.000 0.658 144 V HN 0.467 nan 8.190 nan 0.000 0.452 145 V N 0.273 119.929 119.914 -0.429 0.000 2.594 145 V HA -0.252 3.873 4.120 0.009 0.000 0.253 145 V C 2.177 178.249 176.094 -0.037 0.000 1.069 145 V CA 2.243 64.490 62.300 -0.088 0.000 1.082 145 V CB -0.483 31.460 31.823 0.200 0.000 0.680 145 V HN 0.610 nan 8.190 nan 0.000 0.469 146 D N -0.445 119.895 120.400 -0.101 0.000 2.117 146 D HA -0.131 4.514 4.640 0.009 0.000 0.197 146 D C 2.156 178.409 176.300 -0.078 0.000 0.987 146 D CA 1.511 55.477 54.000 -0.057 0.000 0.829 146 D CB -0.343 40.420 40.800 -0.061 0.000 0.961 146 D HN 0.384 nan 8.370 nan 0.000 0.460 147 V N 0.479 120.272 119.914 -0.202 0.000 2.295 147 V HA -0.224 3.901 4.120 0.009 0.000 0.246 147 V C 2.294 178.347 176.094 -0.068 0.000 1.049 147 V CA 1.282 63.463 62.300 -0.198 0.000 1.024 147 V CB -0.507 31.102 31.823 -0.356 0.000 0.648 147 V HN 0.266 nan 8.190 nan 0.000 0.447 148 W N 0.411 121.651 121.300 -0.100 0.000 2.358 148 W HA -0.085 4.580 4.660 0.008 0.000 0.303 148 W C 2.695 179.127 176.519 -0.145 0.000 1.208 148 W CA 1.418 58.692 57.345 -0.118 0.000 1.274 148 W CB -1.048 28.356 29.460 -0.094 0.000 1.138 148 W HN 0.202 nan 8.180 nan 0.000 0.515 149 R N 0.718 121.316 120.500 0.162 0.000 2.083 149 R HA -0.187 4.158 4.340 0.009 0.000 0.237 149 R C 1.773 178.068 176.300 -0.009 0.000 1.137 149 R CA 1.910 58.077 56.100 0.112 0.000 0.951 149 R CB -0.499 29.929 30.300 0.214 0.000 0.851 149 R HN 0.054 nan 8.270 nan 0.000 0.434 150 N N 0.602 119.310 118.700 0.015 0.000 2.289 150 N HA -0.174 4.571 4.740 0.009 0.000 0.184 150 N C 1.402 176.882 175.510 -0.049 0.000 1.016 150 N CA 1.127 54.177 53.050 -0.001 0.000 0.872 150 N CB -0.160 38.328 38.487 0.001 0.000 0.973 150 N HN 0.309 nan 8.380 nan 0.000 0.433 151 E N 0.909 121.066 120.200 -0.072 0.000 2.478 151 E HA 0.039 4.394 4.350 0.009 0.000 0.194 151 E C -0.211 176.256 176.600 -0.221 0.000 1.045 151 E CA 0.202 56.548 56.400 -0.090 0.000 0.868 151 E CB 0.049 29.738 29.700 -0.018 0.000 0.885 151 E HN 0.134 nan 8.360 nan 0.000 0.505 152 K N -0.483 119.637 120.400 -0.466 0.000 3.339 152 K HA -0.173 4.152 4.320 0.009 0.000 0.299 152 K C -0.628 175.460 176.600 -0.854 0.000 1.270 152 K CA 0.594 56.254 56.287 -1.044 0.000 0.875 152 K CB -2.172 30.043 32.500 -0.475 0.000 1.298 152 K HN 0.179 nan 8.250 nan 0.000 0.485 153 L N 1.608 122.530 121.223 -0.502 0.000 2.423 153 L HA 0.170 4.515 4.340 0.009 0.000 0.249 153 L C 1.029 177.798 176.870 -0.168 0.000 1.276 153 L CA -0.379 54.285 54.840 -0.292 0.000 1.199 153 L CB -0.418 41.484 42.059 -0.262 0.000 1.407 153 L HN 0.051 nan 8.230 nan 0.000 0.410 154 F N -0.075 119.925 119.950 0.083 0.000 2.325 154 F HA -0.152 4.380 4.527 0.008 0.000 0.299 154 F C 2.649 178.623 175.800 0.290 0.000 1.090 154 F CA 1.069 59.169 58.000 0.167 0.000 1.392 154 F CB -0.373 38.701 39.000 0.123 0.000 1.053 154 F HN 0.489 nan 8.300 nan 0.000 0.521 155 S N -0.321 115.567 115.700 0.312 0.000 2.561 155 S HA -0.028 4.447 4.470 0.009 0.000 0.225 155 S C 1.790 176.388 174.600 -0.004 0.000 0.977 155 S CA 0.140 58.457 58.200 0.195 0.000 0.926 155 S CB -0.460 62.790 63.200 0.083 0.000 0.769 155 S HN 0.366 nan 8.310 nan 0.000 0.533 156 R N 0.675 121.160 120.500 -0.025 0.000 2.276 156 R HA 0.063 4.409 4.340 0.009 0.000 0.203 156 R C 1.992 178.304 176.300 0.020 0.000 1.017 156 R CA 0.883 56.828 56.100 -0.258 0.000 1.010 156 R CB -0.261 29.393 30.300 -1.077 0.000 0.900 156 R HN 0.828 nan 8.270 nan 0.000 0.469 157 W N 1.996 123.396 121.300 0.167 0.000 2.364 157 W HA -0.150 4.515 4.660 0.008 0.000 0.281 157 W C 0.596 177.200 176.519 0.142 0.000 1.219 157 W CA 0.522 57.999 57.345 0.220 0.000 1.220 157 W CB -0.523 29.052 29.460 0.191 0.000 1.127 157 W HN -0.130 nan 8.180 nan 0.000 0.556 158 K N 0.938 120.792 120.400 -0.909 0.000 2.103 158 K HA -0.224 4.101 4.320 0.009 0.000 0.207 158 K C 1.729 178.094 176.600 -0.393 0.000 1.048 158 K CA 1.690 57.431 56.287 -0.909 0.000 0.930 158 K CB -1.223 30.754 32.500 -0.871 0.000 0.716 158 K HN 0.340 nan 8.250 nan 0.000 0.444 159 Y N 0.667 120.840 120.300 -0.211 0.000 2.352 159 Y HA -0.222 4.333 4.550 0.009 0.000 0.292 159 Y C 2.694 178.659 175.900 0.107 0.000 1.136 159 Y CA 0.651 58.740 58.100 -0.018 0.000 1.227 159 Y CB -0.510 37.965 38.460 0.025 0.000 0.991 159 Y HN 0.064 nan 8.280 nan 0.000 0.545 160 C N -0.179 119.218 119.300 0.162 0.000 2.429 160 C HA -0.183 4.282 4.460 0.009 0.000 0.277 160 C C 2.652 177.542 174.990 -0.165 0.000 1.262 160 C CA 0.849 59.806 59.018 -0.103 0.000 1.733 160 C CB -1.347 25.998 27.740 -0.658 0.000 2.010 160 C HN 0.518 nan 8.230 nan 0.000 0.483 161 L N 0.375 121.529 121.223 -0.115 0.000 2.056 161 L HA -0.129 4.216 4.340 0.009 0.000 0.207 161 L C 2.856 179.795 176.870 0.115 0.000 1.078 161 L CA 1.424 56.279 54.840 0.025 0.000 0.749 161 L CB -0.837 41.236 42.059 0.024 0.000 0.901 161 L HN 0.336 nan 8.230 nan 0.000 0.433 162 R N 0.520 121.032 120.500 0.020 0.000 2.091 162 R HA -0.186 4.159 4.340 0.009 0.000 0.238 162 R C 2.343 178.690 176.300 0.079 0.000 1.136 162 R CA 1.516 57.628 56.100 0.019 0.000 0.959 162 R CB -0.195 30.055 30.300 -0.082 0.000 0.856 162 R HN 0.356 nan 8.270 nan 0.000 0.437 163 A N 1.238 124.126 122.820 0.113 0.000 1.873 163 A HA -0.122 4.203 4.320 0.009 0.000 0.215 163 A C 2.049 179.707 177.584 0.123 0.000 1.186 163 A CA 1.124 53.215 52.037 0.090 0.000 0.616 163 A CB -0.405 18.652 19.000 0.095 0.000 0.823 163 A HN 0.254 nan 8.150 nan 0.000 0.442 164 I N 0.219 120.878 120.570 0.150 0.000 2.151 164 I HA -0.268 3.907 4.170 0.009 0.000 0.243 164 I C 2.251 178.521 176.117 0.255 0.000 1.080 164 I CA 1.823 63.268 61.300 0.242 0.000 1.339 164 I CB -1.309 36.886 38.000 0.325 0.000 1.039 164 I HN 0.369 nan 8.210 nan 0.000 0.409 165 K N 0.306 120.835 120.400 0.215 0.000 2.103 165 K HA -0.130 4.195 4.320 0.009 0.000 0.207 165 K C 2.186 178.827 176.600 0.067 0.000 1.048 165 K CA 1.083 57.425 56.287 0.092 0.000 0.930 165 K CB -0.137 32.381 32.500 0.030 0.000 0.716 165 K HN 0.292 nan 8.250 nan 0.000 0.444 166 L N -0.921 120.359 121.223 0.094 0.000 2.131 166 L HA -0.100 4.245 4.340 0.009 0.000 0.206 166 L C 2.112 179.041 176.870 0.099 0.000 1.087 166 L CA 0.843 55.727 54.840 0.072 0.000 0.767 166 L CB -0.142 41.959 42.059 0.070 0.000 0.917 166 L HN 0.107 nan 8.230 nan 0.000 0.441 167 F N -0.124 119.828 119.950 0.004 0.000 2.374 167 F HA 0.219 4.752 4.527 0.010 0.000 0.291 167 F C 1.008 176.826 175.800 0.030 0.000 1.084 167 F CA 0.264 58.268 58.000 0.007 0.000 1.413 167 F CB 0.645 39.648 39.000 0.006 0.000 1.099 167 F HN -0.246 nan 8.300 nan 0.000 0.534 168 I N 2.128 122.836 120.570 0.230 0.000 2.390 168 I HA 0.179 4.354 4.170 0.009 0.000 0.283 168 I C -0.811 175.360 176.117 0.089 0.000 1.016 168 I CA -1.027 60.374 61.300 0.169 0.000 1.151 168 I CB 0.701 38.852 38.000 0.252 0.000 1.293 168 I HN 0.089 nan 8.210 nan 0.000 0.458 169 N N 3.949 122.674 118.700 0.042 0.000 2.381 169 N HA 0.087 4.832 4.740 0.009 0.000 0.254 169 N C 0.440 175.980 175.510 0.049 0.000 1.264 169 N CA -0.349 52.718 53.050 0.028 0.000 0.942 169 N CB 0.656 39.152 38.487 0.016 0.000 1.190 169 N HN 0.341 nan 8.380 nan 0.000 0.495 170 D N -1.145 119.277 120.400 0.035 0.000 2.149 170 D HA -0.210 4.435 4.640 0.009 0.000 0.198 170 D C 1.455 177.795 176.300 0.066 0.000 0.990 170 D CA 1.455 55.480 54.000 0.041 0.000 0.839 170 D CB -0.437 40.378 40.800 0.025 0.000 0.948 170 D HN 0.785 nan 8.370 nan 0.000 0.460 171 H N -0.148 118.918 119.070 -0.006 0.000 2.353 171 H HA -0.057 4.499 4.556 0.001 0.000 0.300 171 H C 1.944 177.269 175.328 -0.005 0.000 1.090 171 H CA 1.473 57.517 56.048 -0.008 0.000 1.327 171 H CB 0.047 29.798 29.762 -0.018 0.000 1.383 171 H HN -0.048 nan 8.280 nan 0.000 0.508 172 M N -0.276 119.328 119.600 0.007 0.000 2.200 172 M HA -0.073 4.413 4.480 0.009 0.000 0.265 172 M C 2.387 178.666 176.300 -0.036 0.000 1.066 172 M CA 0.929 56.202 55.300 -0.044 0.000 1.127 172 M CB -0.722 31.896 32.600 0.031 0.000 1.379 172 M HN 0.361 nan 8.290 nan 0.000 0.420 173 L N -0.144 121.091 121.223 0.020 0.000 2.046 173 L HA -0.259 4.087 4.340 0.009 0.000 0.208 173 L C 2.133 179.007 176.870 0.007 0.000 1.077 173 L CA 1.096 55.967 54.840 0.052 0.000 0.747 173 L CB -0.699 41.420 42.059 0.100 0.000 0.896 173 L HN 0.260 nan 8.230 nan 0.000 0.432 174 D N 0.295 120.672 120.400 -0.039 0.000 2.104 174 D HA -0.186 4.459 4.640 0.009 0.000 0.194 174 D C 2.197 178.441 176.300 -0.093 0.000 0.994 174 D CA 1.324 55.287 54.000 -0.062 0.000 0.830 174 D CB -0.015 40.731 40.800 -0.091 0.000 0.959 174 D HN 0.284 nan 8.370 nan 0.000 0.452 175 K N 0.136 120.436 120.400 -0.166 0.000 2.097 175 K HA -0.042 4.283 4.320 0.009 0.000 0.206 175 K C 2.308 178.842 176.600 -0.110 0.000 1.049 175 K CA 0.545 56.733 56.287 -0.166 0.000 0.933 175 K CB 0.052 32.411 32.500 -0.234 0.000 0.717 175 K HN 0.186 nan 8.250 nan 0.000 0.442 176 I N 1.197 121.723 120.570 -0.073 0.000 2.202 176 I HA -0.273 3.902 4.170 0.009 0.000 0.242 176 I C 2.552 178.691 176.117 0.036 0.000 1.091 176 I CA 1.130 62.421 61.300 -0.015 0.000 1.368 176 I CB -0.191 37.836 38.000 0.046 0.000 1.058 176 I HN 0.143 nan 8.210 nan 0.000 0.410 177 K N 0.831 121.248 120.400 0.027 0.000 2.063 177 K HA -0.187 4.138 4.320 0.009 0.000 0.208 177 K C 2.272 178.890 176.600 0.031 0.000 1.048 177 K CA 1.833 58.141 56.287 0.035 0.000 0.928 177 K CB -0.011 32.506 32.500 0.028 0.000 0.713 177 K HN 0.127 nan 8.250 nan 0.000 0.442 178 S N 0.848 116.552 115.700 0.007 0.000 2.382 178 S HA -0.095 4.380 4.470 0.009 0.000 0.228 178 S C 1.851 176.464 174.600 0.022 0.000 1.027 178 S CA 1.227 59.431 58.200 0.008 0.000 0.991 178 S CB -0.171 63.019 63.200 -0.017 0.000 0.823 178 S HN 0.277 nan 8.310 nan 0.000 0.469 179 I N 1.085 121.665 120.570 0.017 0.000 2.202 179 I HA -0.163 4.012 4.170 0.009 0.000 0.242 179 I C 2.010 178.182 176.117 0.091 0.000 1.091 179 I CA 1.022 62.347 61.300 0.043 0.000 1.368 179 I CB -0.283 37.722 38.000 0.009 0.000 1.058 179 I HN 0.231 nan 8.210 nan 0.000 0.410 180 L N 0.005 121.293 121.223 0.108 0.000 2.079 180 L HA -0.271 4.074 4.340 0.009 0.000 0.210 180 L C 2.615 179.536 176.870 0.086 0.000 1.081 180 L CA 1.471 56.378 54.840 0.112 0.000 0.752 180 L CB -0.543 41.572 42.059 0.093 0.000 0.896 180 L HN 0.331 nan 8.230 nan 0.000 0.433 181 Q N -0.448 119.395 119.800 0.073 0.000 2.084 181 Q HA -0.182 4.164 4.340 0.009 0.000 0.202 181 Q C 2.035 178.078 176.000 0.072 0.000 0.978 181 Q CA 1.417 57.261 55.803 0.067 0.000 0.844 181 Q CB -0.062 28.711 28.738 0.057 0.000 0.898 181 Q HN 0.504 nan 8.270 nan 0.000 0.426 182 N N 0.555 119.299 118.700 0.073 0.000 2.106 182 N HA -0.116 4.630 4.740 0.009 0.000 0.188 182 N C 1.594 177.173 175.510 0.114 0.000 1.029 182 N CA 1.126 54.225 53.050 0.082 0.000 0.848 182 N CB -0.182 38.346 38.487 0.069 0.000 1.007 182 N HN 0.181 nan 8.380 nan 0.000 0.423 183 R N 0.446 121.018 120.500 0.121 0.000 2.096 183 R HA 0.028 4.374 4.340 0.009 0.000 0.235 183 R C 2.183 178.574 176.300 0.151 0.000 1.127 183 R CA 0.721 56.913 56.100 0.153 0.000 0.968 183 R CB -0.330 30.061 30.300 0.152 0.000 0.861 183 R HN 0.219 nan 8.270 nan 0.000 0.440 184 L N -0.015 121.271 121.223 0.105 0.000 2.156 184 L HA -0.127 4.218 4.340 0.009 0.000 0.208 184 L C 2.286 179.193 176.870 0.061 0.000 1.095 184 L CA 0.693 55.576 54.840 0.072 0.000 0.770 184 L CB -0.249 41.843 42.059 0.055 0.000 0.914 184 L HN 0.017 nan 8.230 nan 0.000 0.439 185 V N -0.956 119.006 119.914 0.081 0.000 2.343 185 V HA -0.328 3.797 4.120 0.009 0.000 0.247 185 V C 2.205 178.355 176.094 0.093 0.000 1.051 185 V CA 1.818 64.162 62.300 0.073 0.000 1.036 185 V CB -0.608 31.263 31.823 0.081 0.000 0.654 185 V HN 0.423 nan 8.190 nan 0.000 0.451 186 Y N 0.520 120.836 120.300 0.025 0.000 2.242 186 Y HA -0.156 4.399 4.550 0.008 0.000 0.291 186 Y C 2.339 178.252 175.900 0.022 0.000 1.137 186 Y CA 1.424 59.538 58.100 0.024 0.000 1.181 186 Y CB -0.306 38.172 38.460 0.030 0.000 0.989 186 Y HN 0.045 nan 8.280 nan 0.000 0.527 187 V N 0.601 120.473 119.914 -0.070 0.000 2.469 187 V HA -0.285 3.840 4.120 0.009 0.000 0.251 187 V C 2.317 178.317 176.094 -0.157 0.000 1.064 187 V CA 2.173 64.394 62.300 -0.132 0.000 1.066 187 V CB -0.665 31.151 31.823 -0.012 0.000 0.667 187 V HN 0.369 nan 8.190 nan 0.000 0.461 188 E N 0.281 120.419 120.200 -0.103 0.000 2.031 188 E HA -0.216 4.140 4.350 0.009 0.000 0.193 188 E C 2.194 178.720 176.600 -0.123 0.000 0.994 188 E CA 1.821 58.169 56.400 -0.086 0.000 0.800 188 E CB -0.338 29.336 29.700 -0.043 0.000 0.752 188 E HN 0.512 nan 8.360 nan 0.000 0.447 189 M N 0.005 119.512 119.600 -0.156 0.000 2.080 189 M HA -0.196 4.289 4.480 0.009 0.000 0.260 189 M C 2.733 178.891 176.300 -0.235 0.000 1.068 189 M CA 2.044 57.246 55.300 -0.163 0.000 1.109 189 M CB -0.891 31.635 32.600 -0.124 0.000 1.342 189 M HN 0.290 nan 8.290 nan 0.000 0.405 190 S N 0.832 116.272 115.700 -0.434 0.000 2.374 190 S HA -0.210 4.265 4.470 0.009 0.000 0.227 190 S C 2.234 176.728 174.600 -0.176 0.000 1.037 190 S CA 2.787 60.773 58.200 -0.357 0.000 1.024 190 S CB -0.875 62.054 63.200 -0.453 0.000 0.861 190 S HN 0.475 nan 8.310 nan 0.000 0.456 191 K N 0.534 120.844 120.400 -0.150 0.000 1.985 191 K HA 0.055 4.381 4.320 0.009 0.000 0.210 191 K C 1.540 178.097 176.600 -0.070 0.000 1.047 191 K CA 2.041 58.274 56.287 -0.090 0.000 0.932 191 K CB -2.143 30.311 32.500 -0.077 0.000 0.716 191 K HN 1.130 nan 8.250 nan 0.000 0.439 192 H N 0.000 119.028 119.070 -0.070 0.000 2.539 192 H HA 0.000 4.561 4.556 0.009 0.000 0.296 192 H CA 0.000 56.018 56.048 -0.049 0.000 1.023 192 H CB 0.000 29.737 29.762 -0.042 0.000 1.292 192 H HN 0.000 nan 8.280 nan 0.000 0.496