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 3da9_1_B DATA FIRST_RESID 37 DATA SEQUENCE IVEGSDAEIG MSPWQVMLFR KSPQELLcGA SLISDRWVLT AAHcLLYPPW DATA SEQUENCE DKNFTENDLL VRIGKHSRTR YERNIEKISM LEKIYIHPRY NWRENLDRDI DATA SEQUENCE ALMKLKKPVA FSDYIHPVCL PDRETAASLL QAGYKGRVTG WGNLKETXGQ DATA SEQUENCE PSVLQVVNLP IVERPVcKDS TRIRITDNMF cAGYKPDEGK RGDAcEGDSG DATA SEQUENCE GPFVMKSPFN NRWYQMGIVS WGEGcDRDGK YGFYTHVFRL KKWIQKVIDQ DATA SEQUENCE FG 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 37 I HA 0.000 nan 4.170 nan 0.000 0.288 37 I C 0.000 176.148 176.117 0.052 0.000 1.063 37 I CA 0.000 61.332 61.300 0.053 0.000 1.566 37 I CB 0.000 38.014 38.000 0.024 0.000 1.214 38 V N 5.775 125.726 119.914 0.062 0.000 2.439 38 V HA 0.442 4.528 4.120 -0.055 0.000 0.282 38 V C 0.821 176.950 176.094 0.058 0.000 1.039 38 V CA -0.269 62.064 62.300 0.056 0.000 0.913 38 V CB 1.274 33.132 31.823 0.057 0.000 0.983 38 V HN 0.865 nan 8.190 nan 0.000 0.460 39 E N 1.631 121.858 120.200 0.045 0.000 2.637 39 E HA -0.177 4.140 4.350 -0.055 0.000 0.265 39 E C 0.572 177.200 176.600 0.047 0.000 1.073 39 E CA 0.975 57.401 56.400 0.043 0.000 0.778 39 E CB -1.192 28.536 29.700 0.048 0.000 1.362 39 E HN 0.993 nan 8.360 nan 0.000 0.413 40 G N -0.641 108.182 108.800 0.038 0.000 2.641 40 G HA2 0.662 4.589 3.960 -0.055 0.000 0.239 40 G HA3 0.662 4.589 3.960 -0.055 0.000 0.239 40 G C -0.223 174.686 174.900 0.015 0.000 1.402 40 G CA 0.190 45.308 45.100 0.030 0.000 1.046 40 G HN 0.106 nan 8.290 nan 0.000 0.565 41 S N -0.910 114.791 115.700 0.002 0.000 2.618 41 S HA 0.439 4.876 4.470 -0.055 0.000 0.277 41 S C -1.680 172.911 174.600 -0.015 0.000 1.138 41 S CA -0.684 57.515 58.200 -0.001 0.000 0.844 41 S CB 1.878 65.080 63.200 0.004 0.000 1.127 41 S HN 0.482 nan 8.310 nan 0.000 0.474 42 D N 2.171 122.567 120.400 -0.006 0.000 2.458 42 D HA 0.414 5.021 4.640 -0.055 0.000 0.243 42 D C 0.325 176.633 176.300 0.013 0.000 1.146 42 D CA 0.312 54.310 54.000 -0.003 0.000 0.877 42 D CB 0.485 41.303 40.800 0.031 0.000 1.176 42 D HN 0.675 nan 8.370 nan 0.000 0.461 43 A N 3.082 125.908 122.820 0.010 0.000 2.445 43 A HA 0.118 4.405 4.320 -0.055 0.000 0.242 43 A C 0.544 178.191 177.584 0.105 0.000 1.075 43 A CA -0.229 51.823 52.037 0.024 0.000 0.777 43 A CB 0.190 19.178 19.000 -0.019 0.000 1.013 43 A HN 0.554 nan 8.150 nan 0.000 0.493 44 E N 0.753 120.951 120.200 -0.004 0.000 2.374 44 E HA 0.211 4.528 4.350 -0.055 0.000 0.260 44 E C -0.162 176.357 176.600 -0.134 0.000 1.101 44 E CA -0.603 55.764 56.400 -0.054 0.000 0.907 44 E CB 0.492 30.152 29.700 -0.066 0.000 1.014 44 E HN 0.468 nan 8.360 nan 0.000 0.427 45 I N 1.961 122.397 120.570 -0.223 0.000 2.752 45 I HA -0.046 4.091 4.170 -0.055 0.000 0.289 45 I C 1.523 177.567 176.117 -0.121 0.000 1.197 45 I CA 1.015 62.167 61.300 -0.247 0.000 1.432 45 I CB -0.588 37.306 38.000 -0.176 0.000 1.359 45 I HN 0.919 nan 8.210 nan 0.000 0.571 46 G N 5.502 114.257 108.800 -0.075 0.000 2.168 46 G HA2 -0.348 3.579 3.960 -0.055 0.000 0.257 46 G HA3 -0.348 3.579 3.960 -0.055 0.000 0.257 46 G C 0.975 175.701 174.900 -0.290 0.000 0.997 46 G CA 0.695 45.705 45.100 -0.150 0.000 0.708 46 G HN 0.658 nan 8.290 nan 0.000 0.520 47 M N -0.176 119.254 119.600 -0.282 0.000 2.349 47 M HA 0.226 4.673 4.480 -0.055 0.000 0.266 47 M C 1.447 177.380 176.300 -0.612 0.000 1.076 47 M CA 1.829 56.915 55.300 -0.356 0.000 1.126 47 M CB 0.321 32.777 32.600 -0.239 0.000 1.392 47 M HN 0.340 nan 8.290 nan 0.000 0.440 48 S N 0.748 116.058 115.700 -0.651 0.000 2.128 48 S HA 0.342 4.779 4.470 -0.055 0.000 0.157 48 S C -2.005 171.957 174.600 -1.064 0.000 1.650 48 S CA -1.370 56.217 58.200 -1.022 0.000 1.269 48 S CB 0.523 63.378 63.200 -0.575 0.000 1.227 48 S HN 0.220 nan 8.310 nan 0.000 0.405 49 P HA 0.045 nan 4.420 nan 0.000 0.230 49 P C 0.704 177.814 177.300 -0.316 0.000 1.158 49 P CA 0.365 63.132 63.100 -0.555 0.000 0.769 49 P CB -0.314 31.140 31.700 -0.409 0.000 0.807 50 W N -0.787 120.498 121.300 -0.026 0.000 3.256 50 W HA 0.377 5.009 4.660 -0.047 0.000 0.269 50 W C 0.639 177.182 176.519 0.039 0.000 1.310 50 W CA -0.625 56.718 57.345 -0.003 0.000 1.673 50 W CB -1.482 27.968 29.460 -0.015 0.000 1.115 50 W HN -0.144 nan 8.180 nan 0.000 0.686 51 Q N 2.055 121.872 119.800 0.028 0.000 2.311 51 Q HA 0.311 4.618 4.340 -0.055 0.000 0.272 51 Q C -0.764 175.379 176.000 0.239 0.000 1.012 51 Q CA 0.248 56.123 55.803 0.120 0.000 0.891 51 Q CB 0.960 29.655 28.738 -0.071 0.000 1.201 51 Q HN 0.108 nan 8.270 nan 0.000 0.391 52 V N 5.414 125.508 119.914 0.300 0.000 2.735 52 V HA 0.430 4.517 4.120 -0.055 0.000 0.310 52 V C -0.447 175.881 176.094 0.390 0.000 1.061 52 V CA -0.863 61.616 62.300 0.298 0.000 0.913 52 V CB 1.925 33.882 31.823 0.223 0.000 1.005 52 V HN 0.930 nan 8.190 nan 0.000 0.428 53 M N 5.087 124.845 119.600 0.263 0.000 2.180 53 M HA 0.554 5.000 4.480 -0.055 0.000 0.350 53 M C -1.392 174.971 176.300 0.106 0.000 1.125 53 M CA -0.537 54.847 55.300 0.142 0.000 1.031 53 M CB 0.942 33.365 32.600 -0.295 0.000 1.623 53 M HN 0.534 nan 8.290 nan 0.000 0.451 54 L N 5.774 127.070 121.223 0.121 0.000 2.281 54 L HA 0.396 4.703 4.340 -0.055 0.000 0.285 54 L C -1.045 175.873 176.870 0.079 0.000 1.074 54 L CA -0.268 54.616 54.840 0.074 0.000 0.817 54 L CB 0.441 42.519 42.059 0.031 0.000 1.168 54 L HN 0.641 nan 8.230 nan 0.000 0.434 55 F N 4.192 124.074 119.950 -0.113 0.000 2.467 55 F HA 0.434 4.938 4.527 -0.038 0.000 0.336 55 F C 0.237 175.944 175.800 -0.154 0.000 1.123 55 F CA -0.764 57.160 58.000 -0.126 0.000 0.964 55 F CB 1.307 40.241 39.000 -0.110 0.000 1.136 55 F HN 0.375 nan 8.300 nan 0.000 0.447 56 R N 5.538 125.649 120.500 -0.649 0.000 2.298 56 R HA 0.201 4.508 4.340 -0.055 0.000 0.310 56 R C 0.956 176.876 176.300 -0.633 0.000 1.068 56 R CA -0.143 55.625 56.100 -0.553 0.000 0.957 56 R CB 0.929 30.964 30.300 -0.442 0.000 1.003 56 R HN 0.854 nan 8.270 nan 0.000 0.454 57 K N 1.020 121.249 120.400 -0.285 0.000 2.026 57 K HA -0.079 4.208 4.320 -0.055 0.000 0.208 57 K C 0.221 176.739 176.600 -0.136 0.000 1.048 57 K CA 1.613 57.818 56.287 -0.136 0.000 0.929 57 K CB 0.039 32.517 32.500 -0.035 0.000 0.713 57 K HN 0.672 nan 8.250 nan 0.000 0.439 58 S N 0.985 116.615 115.700 -0.117 0.000 2.689 58 S HA 0.325 4.762 4.470 -0.055 0.000 0.274 58 S C -2.862 171.704 174.600 -0.055 0.000 1.176 58 S CA -1.608 56.546 58.200 -0.078 0.000 1.014 58 S CB 1.758 64.937 63.200 -0.035 0.000 1.071 58 S HN -0.078 nan 8.310 nan 0.000 0.478 59 P HA 0.134 nan 4.420 nan 0.000 0.269 59 P C -0.724 176.458 177.300 -0.198 0.000 1.209 59 P CA -0.179 62.866 63.100 -0.092 0.000 0.776 59 P CB 0.393 32.055 31.700 -0.065 0.000 0.876 60 Q N 1.940 121.621 119.800 -0.197 0.000 2.276 60 Q HA 0.081 4.387 4.340 -0.055 0.000 0.267 60 Q C 0.420 176.189 176.000 -0.386 0.000 1.135 60 Q CA 0.643 56.219 55.803 -0.377 0.000 0.910 60 Q CB 0.156 28.886 28.738 -0.013 0.000 1.271 60 Q HN 0.529 nan 8.270 nan 0.000 0.417 61 E N 1.659 121.452 120.200 -0.678 0.000 2.423 61 E HA 0.325 4.642 4.350 -0.055 0.000 0.280 61 E C -1.406 175.003 176.600 -0.320 0.000 1.030 61 E CA -1.060 55.143 56.400 -0.328 0.000 0.812 61 E CB 0.757 30.354 29.700 -0.172 0.000 1.313 61 E HN 0.267 nan 8.360 nan 0.000 0.456 62 L N 2.218 123.407 121.223 -0.057 0.000 2.462 62 L HA 0.161 4.468 4.340 -0.055 0.000 0.272 62 L C -0.220 176.641 176.870 -0.015 0.000 1.166 62 L CA 0.280 55.134 54.840 0.023 0.000 0.880 62 L CB 0.309 42.411 42.059 0.072 0.000 1.142 62 L HN 0.820 nan 8.230 nan 0.000 0.473 63 L N 3.731 124.939 121.223 -0.025 0.000 2.286 63 L HA 0.226 4.533 4.340 -0.055 0.000 0.203 63 L C 0.341 177.248 176.870 0.062 0.000 1.068 63 L CA 0.241 55.064 54.840 -0.028 0.000 0.811 63 L CB 0.309 42.260 42.059 -0.179 0.000 0.989 63 L HN 0.663 nan 8.230 nan 0.000 0.467 64 c N -2.064 116.588 118.600 0.086 0.000 3.231 64 c HA 0.526 5.063 4.570 -0.055 0.000 0.343 64 c C 0.271 174.471 174.090 0.185 0.000 1.349 64 c CA -1.075 55.328 56.329 0.123 0.000 1.209 64 c CB 0.919 43.467 42.510 0.064 0.000 1.475 64 c HN 0.442 nan 8.230 nan 0.000 0.460 65 G N 0.216 109.140 108.800 0.208 0.000 2.535 65 G HA2 0.900 4.827 3.960 -0.055 0.000 0.303 65 G HA3 0.900 4.827 3.960 -0.055 0.000 0.303 65 G C -0.532 174.486 174.900 0.198 0.000 1.237 65 G CA 0.454 45.708 45.100 0.257 0.000 0.986 65 G HN 1.781 nan 8.290 nan 0.000 0.494 66 A N -1.046 121.906 122.820 0.220 0.000 2.483 66 A HA 0.829 5.116 4.320 -0.055 0.000 0.294 66 A C -0.443 177.279 177.584 0.229 0.000 1.077 66 A CA 0.181 52.338 52.037 0.201 0.000 0.633 66 A CB 0.890 20.000 19.000 0.182 0.000 1.318 66 A HN 2.134 nan 8.150 nan 0.000 0.455 67 S N -0.766 115.071 115.700 0.228 0.000 2.564 67 S HA 0.700 5.137 4.470 -0.055 0.000 0.274 67 S C -1.328 173.415 174.600 0.239 0.000 1.124 67 S CA -0.584 57.769 58.200 0.255 0.000 0.869 67 S CB 1.453 64.796 63.200 0.237 0.000 1.105 67 S HN 1.843 nan 8.310 nan 0.000 0.472 68 L N 2.873 124.250 121.223 0.258 0.000 2.265 68 L HA 0.563 4.870 4.340 -0.055 0.000 0.288 68 L C 0.506 177.483 176.870 0.178 0.000 1.058 68 L CA -0.431 54.541 54.840 0.220 0.000 0.809 68 L CB 0.532 42.709 42.059 0.198 0.000 1.179 68 L HN 0.866 nan 8.230 nan 0.000 0.429 69 I N 1.094 121.777 120.570 0.188 0.000 4.070 69 I HA 0.404 4.541 4.170 -0.055 0.000 0.328 69 I C 0.404 176.612 176.117 0.151 0.000 1.298 69 I CA 0.302 61.684 61.300 0.137 0.000 1.173 69 I CB 0.079 38.158 38.000 0.131 0.000 1.051 69 I HN 0.601 nan 8.210 nan 0.000 0.409 70 S N 0.546 116.388 115.700 0.238 0.000 2.694 70 S HA 0.181 4.618 4.470 -0.055 0.000 0.273 70 S C -0.155 174.687 174.600 0.403 0.000 1.180 70 S CA 0.027 58.411 58.200 0.306 0.000 0.864 70 S CB 0.794 64.186 63.200 0.319 0.000 1.198 70 S HN 0.259 nan 8.310 nan 0.000 0.499 71 D N -0.156 120.486 120.400 0.403 0.000 2.363 71 D HA 0.065 4.672 4.640 -0.055 0.000 0.220 71 D C 1.100 177.488 176.300 0.148 0.000 0.994 71 D CA 0.485 54.649 54.000 0.274 0.000 0.890 71 D CB -0.179 40.572 40.800 -0.083 0.000 0.906 71 D HN 0.524 nan 8.370 nan 0.000 0.530 72 R N -1.855 118.731 120.500 0.143 0.000 2.541 72 R HA 0.208 4.514 4.340 -0.055 0.000 0.332 72 R C -0.776 175.382 176.300 -0.236 0.000 0.951 72 R CA -0.370 55.691 56.100 -0.065 0.000 1.136 72 R CB 0.672 30.874 30.300 -0.164 0.000 1.449 72 R HN 0.042 nan 8.270 nan 0.000 0.531 73 W N 0.342 121.711 121.300 0.115 0.000 2.785 73 W HA 0.504 5.131 4.660 -0.055 0.000 0.333 73 W C -0.659 175.935 176.519 0.125 0.000 1.062 73 W CA -0.669 56.743 57.345 0.112 0.000 1.233 73 W CB 1.828 31.339 29.460 0.085 0.000 1.413 73 W HN -0.366 nan 8.180 nan 0.000 0.489 74 V N 4.508 124.653 119.914 0.385 0.000 2.656 74 V HA 0.473 4.560 4.120 -0.055 0.000 0.307 74 V C -1.009 175.273 176.094 0.313 0.000 1.051 74 V CA -1.063 61.411 62.300 0.291 0.000 0.893 74 V CB 1.768 33.716 31.823 0.208 0.000 0.999 74 V HN 0.348 nan 8.190 nan 0.000 0.426 75 L N 3.965 125.347 121.223 0.266 0.000 2.317 75 L HA 0.905 5.211 4.340 -0.055 0.000 0.281 75 L C -0.070 176.932 176.870 0.219 0.000 1.024 75 L CA 0.863 55.858 54.840 0.258 0.000 0.810 75 L CB 1.941 44.141 42.059 0.234 0.000 1.240 75 L HN 0.862 nan 8.230 nan 0.000 0.427 76 T N 2.597 117.272 114.554 0.203 0.000 2.645 76 T HA 0.794 5.111 4.350 -0.055 0.000 0.300 76 T C -1.388 173.368 174.700 0.093 0.000 1.210 76 T CA -0.045 62.139 62.100 0.141 0.000 1.034 76 T CB 1.103 70.038 68.868 0.112 0.000 1.537 76 T HN 0.871 nan 8.240 nan 0.000 0.492 77 A N 0.709 123.531 122.820 0.003 0.000 2.331 77 A HA 0.697 4.983 4.320 -0.055 0.000 0.283 77 A C 1.555 179.031 177.584 -0.179 0.000 1.142 77 A CA 0.311 52.299 52.037 -0.082 0.000 0.812 77 A CB 0.158 19.053 19.000 -0.175 0.000 1.074 77 A HN 1.225 nan 8.150 nan 0.000 0.497 78 A N 1.496 124.156 122.820 -0.265 0.000 1.948 78 A HA -0.216 4.070 4.320 -0.055 0.000 0.220 78 A C 1.814 179.177 177.584 -0.367 0.000 1.177 78 A CA 1.966 53.707 52.037 -0.493 0.000 0.636 78 A CB -1.053 17.221 19.000 -1.210 0.000 0.815 78 A HN 1.118 nan 8.150 nan 0.000 0.449 79 H N -1.953 116.989 119.070 -0.213 0.000 2.546 79 H HA -0.046 4.477 4.556 -0.055 0.000 0.277 79 H C 1.778 177.153 175.328 0.078 0.000 1.004 79 H CA 1.240 57.301 56.048 0.023 0.000 1.231 79 H CB -0.728 29.003 29.762 -0.053 0.000 1.382 79 H HN 0.431 nan 8.280 nan 0.000 0.580 80 c N 0.775 119.198 118.600 -0.297 0.000 2.432 80 c HA 0.047 4.584 4.570 -0.055 0.000 0.280 80 c C 2.768 176.973 174.090 0.191 0.000 1.353 80 c CA 0.465 56.758 56.329 -0.060 0.000 1.766 80 c CB -0.743 41.697 42.510 -0.117 0.000 1.924 80 c HN 0.539 nan 8.230 nan 0.000 0.509 81 L N -1.644 119.675 121.223 0.160 0.000 2.577 81 L HA 0.332 4.639 4.340 -0.055 0.000 0.225 81 L C 0.050 177.037 176.870 0.195 0.000 1.053 81 L CA 0.373 55.370 54.840 0.262 0.000 0.866 81 L CB 0.127 42.277 42.059 0.152 0.000 1.132 81 L HN 0.147 nan 8.230 nan 0.000 0.486 82 L N -0.420 120.892 121.223 0.149 0.000 2.441 82 L HA 0.441 4.747 4.340 -0.055 0.000 0.270 82 L C -1.829 175.174 176.870 0.221 0.000 0.973 82 L CA -0.397 54.504 54.840 0.101 0.000 0.842 82 L CB 1.520 43.645 42.059 0.110 0.000 1.239 82 L HN -0.016 nan 8.230 nan 0.000 0.406 83 Y N 7.267 127.494 120.300 -0.122 0.000 2.489 83 Y HA 0.423 4.941 4.550 -0.055 0.000 0.339 83 Y C -2.402 173.315 175.900 -0.304 0.000 1.135 83 Y CA -1.687 56.303 58.100 -0.184 0.000 1.321 83 Y CB 1.229 39.632 38.460 -0.095 0.000 1.098 83 Y HN 0.504 nan 8.280 nan 0.000 0.590 84 P HA -0.116 nan 4.420 nan 0.000 0.216 84 P C -1.449 175.565 177.300 -0.477 0.000 1.150 84 P CA 1.675 64.364 63.100 -0.685 0.000 0.843 84 P CB -0.383 30.678 31.700 -1.064 0.000 0.787 85 P HA -0.128 nan 4.420 nan 0.000 0.218 85 P C 0.480 177.807 177.300 0.044 0.000 1.146 85 P CA 1.245 64.122 63.100 -0.371 0.000 0.813 85 P CB -0.384 30.925 31.700 -0.651 0.000 0.778 86 W N -0.818 120.413 121.300 -0.114 0.000 3.123 86 W HA 0.213 4.840 4.660 -0.056 0.000 0.383 86 W C -0.020 176.476 176.519 -0.039 0.000 1.102 86 W CA -0.606 56.760 57.345 0.036 0.000 1.865 86 W CB -1.065 28.530 29.460 0.224 0.000 1.111 86 W HN 0.036 nan 8.180 nan 0.000 0.621 87 D N 0.790 121.230 120.400 0.068 0.000 2.723 87 D HA -0.215 4.391 4.640 -0.055 0.000 0.236 87 D C 0.307 176.550 176.300 -0.096 0.000 1.138 87 D CA 0.982 54.955 54.000 -0.045 0.000 0.676 87 D CB -0.935 39.846 40.800 -0.031 0.000 1.069 87 D HN 0.279 nan 8.370 nan 0.000 0.430 88 K N 1.179 121.531 120.400 -0.081 0.000 2.240 88 K HA 0.315 4.602 4.320 -0.055 0.000 0.271 88 K C -0.403 176.025 176.600 -0.286 0.000 1.018 88 K CA -0.507 55.647 56.287 -0.222 0.000 0.874 88 K CB 0.859 33.385 32.500 0.043 0.000 1.098 88 K HN -0.083 nan 8.250 nan 0.000 0.458 89 N N 5.263 123.690 118.700 -0.456 0.000 2.824 89 N HA 0.159 4.866 4.740 -0.055 0.000 0.224 89 N C -1.798 173.556 175.510 -0.260 0.000 1.418 89 N CA -0.440 52.447 53.050 -0.272 0.000 0.743 89 N CB -0.016 38.350 38.487 -0.201 0.000 1.395 89 N HN 0.305 nan 8.380 nan 0.000 0.548 90 F N 0.758 120.712 119.950 0.006 0.000 2.429 90 F HA 0.330 4.826 4.527 -0.051 0.000 0.348 90 F C 1.787 177.581 175.800 -0.010 0.000 1.109 90 F CA -0.033 57.967 58.000 -0.000 0.000 1.232 90 F CB 0.831 39.836 39.000 0.008 0.000 1.157 90 F HN 0.140 nan 8.300 nan 0.000 0.564 91 T N -1.048 113.618 114.554 0.187 0.000 2.936 91 T HA 0.324 4.641 4.350 -0.055 0.000 0.282 91 T C 0.930 175.674 174.700 0.073 0.000 1.003 91 T CA -0.748 61.405 62.100 0.088 0.000 1.005 91 T CB 1.307 70.199 68.868 0.040 0.000 1.097 91 T HN 0.479 nan 8.240 nan 0.000 0.532 92 E N 0.841 121.052 120.200 0.018 0.000 2.108 92 E HA -0.209 4.108 4.350 -0.055 0.000 0.203 92 E C 1.819 178.420 176.600 0.002 0.000 1.022 92 E CA 2.049 58.446 56.400 -0.006 0.000 0.823 92 E CB -0.549 29.127 29.700 -0.039 0.000 0.744 92 E HN 0.739 nan 8.360 nan 0.000 0.456 93 N N 0.206 118.911 118.700 0.009 0.000 2.512 93 N HA -0.096 4.611 4.740 -0.055 0.000 0.183 93 N C 0.524 176.044 175.510 0.017 0.000 1.073 93 N CA 0.408 53.463 53.050 0.008 0.000 0.911 93 N CB 0.133 38.624 38.487 0.007 0.000 0.964 93 N HN 0.139 nan 8.380 nan 0.000 0.447 94 D N 0.475 120.898 120.400 0.039 0.000 2.317 94 D HA 0.062 4.669 4.640 -0.055 0.000 0.211 94 D C 0.263 176.529 176.300 -0.057 0.000 0.966 94 D CA 0.750 54.777 54.000 0.045 0.000 0.876 94 D CB 0.428 41.353 40.800 0.208 0.000 0.927 94 D HN 0.234 nan 8.370 nan 0.000 0.519 95 L N -0.061 121.124 121.223 -0.063 0.000 2.333 95 L HA 0.518 4.825 4.340 -0.055 0.000 0.263 95 L C -0.474 176.388 176.870 -0.013 0.000 1.014 95 L CA -0.853 53.927 54.840 -0.099 0.000 0.820 95 L CB 2.350 44.326 42.059 -0.138 0.000 1.352 95 L HN -0.327 nan 8.230 nan 0.000 0.421 96 L N 1.587 122.834 121.223 0.040 0.000 2.354 96 L HA 0.754 5.061 4.340 -0.055 0.000 0.264 96 L C -0.579 176.335 176.870 0.074 0.000 1.008 96 L CA -1.208 53.675 54.840 0.072 0.000 0.819 96 L CB 2.450 44.584 42.059 0.126 0.000 1.339 96 L HN 0.433 nan 8.230 nan 0.000 0.420 97 V N -0.316 119.629 119.914 0.052 0.000 2.483 97 V HA 0.639 4.726 4.120 -0.055 0.000 0.295 97 V C -0.540 175.573 176.094 0.032 0.000 1.035 97 V CA -0.636 61.698 62.300 0.057 0.000 0.896 97 V CB 1.488 33.353 31.823 0.069 0.000 0.986 97 V HN 0.755 nan 8.190 nan 0.000 0.447 98 R N 5.346 125.852 120.500 0.010 0.000 2.393 98 R HA 0.758 5.065 4.340 -0.055 0.000 0.315 98 R C -1.071 175.239 176.300 0.016 0.000 0.952 98 R CA -0.519 55.557 56.100 -0.040 0.000 0.842 98 R CB 1.983 32.178 30.300 -0.175 0.000 1.163 98 R HN 0.785 nan 8.270 nan 0.000 0.450 99 I N 0.713 121.309 120.570 0.042 0.000 2.569 99 I HA 0.457 4.594 4.170 -0.055 0.000 0.296 99 I C 0.906 177.071 176.117 0.080 0.000 1.028 99 I CA -0.640 60.718 61.300 0.097 0.000 1.082 99 I CB 2.156 40.227 38.000 0.118 0.000 1.264 99 I HN 0.900 nan 8.210 nan 0.000 0.429 100 G N 3.496 112.363 108.800 0.112 0.000 2.131 100 G HA2 -0.205 3.721 3.960 -0.055 0.000 0.223 100 G HA3 -0.205 3.721 3.960 -0.055 0.000 0.223 100 G C 0.064 175.008 174.900 0.073 0.000 0.990 100 G CA -0.413 44.751 45.100 0.107 0.000 0.671 100 G HN 0.584 nan 8.290 nan 0.000 0.521 101 K N -1.180 119.301 120.400 0.136 0.000 2.126 101 K HA 0.593 4.880 4.320 -0.055 0.000 0.257 101 K C 0.769 177.586 176.600 0.362 0.000 1.007 101 K CA -0.270 56.107 56.287 0.150 0.000 0.928 101 K CB 1.110 33.619 32.500 0.014 0.000 1.013 101 K HN 0.333 nan 8.250 nan 0.000 0.473 102 H N -0.461 118.711 119.070 0.171 0.000 1.920 102 H HA 0.122 4.633 4.556 -0.075 0.000 0.186 102 H C 0.033 175.544 175.328 0.305 0.000 0.924 102 H CA 0.204 56.379 56.048 0.211 0.000 1.039 102 H CB 0.251 30.035 29.762 0.036 0.000 1.126 102 H HN 0.470 nan 8.280 nan 0.000 0.379 103 S N 1.067 116.820 115.700 0.088 0.000 2.549 103 S HA 0.031 4.467 4.470 -0.055 0.000 0.286 103 S C 1.523 176.072 174.600 -0.085 0.000 1.314 103 S CA 0.011 58.207 58.200 -0.007 0.000 1.062 103 S CB 0.558 63.741 63.200 -0.028 0.000 0.865 103 S HN 0.535 nan 8.310 nan 0.000 0.498 104 R N 2.173 122.624 120.500 -0.083 0.000 2.070 104 R HA -0.093 4.214 4.340 -0.055 0.000 0.233 104 R C 2.039 178.163 176.300 -0.293 0.000 1.137 104 R CA 2.265 58.163 56.100 -0.335 0.000 0.945 104 R CB -0.730 29.549 30.300 -0.035 0.000 0.845 104 R HN 0.857 nan 8.270 nan 0.000 0.430 105 T N -2.072 112.401 114.554 -0.136 0.000 3.023 105 T HA 0.093 4.410 4.350 -0.055 0.000 0.249 105 T C 1.012 175.662 174.700 -0.084 0.000 1.050 105 T CA -0.349 61.698 62.100 -0.089 0.000 1.088 105 T CB -0.091 68.760 68.868 -0.027 0.000 0.946 105 T HN 0.190 nan 8.240 nan 0.000 0.480 106 R N 0.657 121.108 120.500 -0.083 0.000 2.643 106 R HA 0.118 4.425 4.340 -0.055 0.000 0.270 106 R C -0.832 175.424 176.300 -0.073 0.000 1.061 106 R CA -0.600 55.465 56.100 -0.058 0.000 1.107 106 R CB 0.030 30.295 30.300 -0.058 0.000 0.999 106 R HN 0.379 nan 8.270 nan 0.000 0.460 107 Y N 3.477 123.699 120.300 -0.131 0.000 2.539 107 Y HA 0.105 4.628 4.550 -0.044 0.000 0.352 107 Y C -0.691 175.141 175.900 -0.115 0.000 1.004 107 Y CA -0.149 57.863 58.100 -0.146 0.000 1.278 107 Y CB 0.668 39.050 38.460 -0.130 0.000 1.136 107 Y HN 0.647 nan 8.280 nan 0.000 0.528 108 E N 6.711 126.494 120.200 -0.694 0.000 1.892 108 E HA 0.074 4.391 4.350 -0.055 0.000 0.271 108 E C -0.126 176.060 176.600 -0.689 0.000 1.146 108 E CA -0.340 55.741 56.400 -0.532 0.000 1.096 108 E CB 0.113 29.606 29.700 -0.344 0.000 1.155 108 E HN 0.549 nan 8.360 nan 0.000 0.458 109 R N 2.132 122.248 120.500 -0.639 0.000 2.585 109 R HA -0.097 4.210 4.340 -0.055 0.000 0.275 109 R C 0.057 176.217 176.300 -0.234 0.000 1.018 109 R CA 0.432 56.288 56.100 -0.406 0.000 1.072 109 R CB 0.140 30.390 30.300 -0.083 0.000 0.953 109 R HN 0.415 nan 8.270 nan 0.000 0.419 110 N N 1.983 120.593 118.700 -0.149 0.000 2.863 110 N HA -0.239 4.468 4.740 -0.055 0.000 0.245 110 N C -0.045 175.398 175.510 -0.111 0.000 1.001 110 N CA 1.890 54.889 53.050 -0.085 0.000 0.901 110 N CB -1.068 37.386 38.487 -0.056 0.000 1.124 110 N HN 0.644 nan 8.380 nan 0.000 0.582 111 I N -0.349 120.100 120.570 -0.202 0.000 3.746 111 I HA 0.027 4.164 4.170 -0.055 0.000 0.262 111 I C 0.901 176.922 176.117 -0.160 0.000 1.153 111 I CA -0.205 60.946 61.300 -0.248 0.000 1.395 111 I CB 0.123 37.850 38.000 -0.455 0.000 1.589 111 I HN 0.126 nan 8.210 nan 0.000 0.441 112 E N 3.228 123.296 120.200 -0.220 0.000 2.373 112 E HA 0.237 4.553 4.350 -0.055 0.000 0.263 112 E C -0.798 175.758 176.600 -0.072 0.000 1.073 112 E CA -0.395 55.921 56.400 -0.140 0.000 0.894 112 E CB 0.842 30.421 29.700 -0.201 0.000 1.008 112 E HN -0.067 nan 8.360 nan 0.000 0.420 113 K N 2.589 122.986 120.400 -0.005 0.000 2.324 113 K HA 0.458 4.745 4.320 -0.055 0.000 0.253 113 K C -0.607 176.011 176.600 0.030 0.000 0.932 113 K CA -0.680 55.625 56.287 0.031 0.000 0.799 113 K CB 1.703 34.237 32.500 0.057 0.000 1.154 113 K HN 0.569 nan 8.250 nan 0.000 0.425 114 I N 1.702 122.297 120.570 0.041 0.000 2.354 114 I HA 0.254 4.391 4.170 -0.055 0.000 0.292 114 I C -0.044 176.088 176.117 0.025 0.000 0.989 114 I CA -0.426 60.889 61.300 0.025 0.000 1.188 114 I CB 1.683 39.696 38.000 0.022 0.000 1.342 114 I HN 0.330 nan 8.210 nan 0.000 0.457 115 S N 6.579 122.293 115.700 0.024 0.000 2.566 115 S HA 0.655 5.092 4.470 -0.055 0.000 0.298 115 S C -0.387 174.220 174.600 0.011 0.000 1.083 115 S CA -0.808 57.403 58.200 0.018 0.000 0.978 115 S CB 2.144 65.358 63.200 0.024 0.000 1.073 115 S HN 0.459 nan 8.310 nan 0.000 0.491 116 M N 2.064 121.663 119.600 -0.002 0.000 2.409 116 M HA 0.460 4.907 4.480 -0.055 0.000 0.329 116 M C -0.953 175.333 176.300 -0.024 0.000 1.180 116 M CA -0.531 54.764 55.300 -0.008 0.000 1.053 116 M CB 0.808 33.401 32.600 -0.012 0.000 1.586 116 M HN 0.374 nan 8.290 nan 0.000 0.461 117 L N 1.645 122.852 121.223 -0.026 0.000 2.290 117 L HA 0.193 4.500 4.340 -0.055 0.000 0.284 117 L C 1.147 177.978 176.870 -0.065 0.000 1.078 117 L CA -0.028 54.785 54.840 -0.046 0.000 0.815 117 L CB 0.915 42.955 42.059 -0.033 0.000 1.162 117 L HN 0.850 nan 8.230 nan 0.000 0.435 118 E N 2.807 122.950 120.200 -0.096 0.000 2.033 118 E HA -0.064 4.253 4.350 -0.055 0.000 0.189 118 E C 0.141 176.663 176.600 -0.129 0.000 0.979 118 E CA 0.899 57.237 56.400 -0.103 0.000 0.802 118 E CB 0.562 30.190 29.700 -0.120 0.000 0.763 118 E HN 0.439 nan 8.360 nan 0.000 0.449 119 K N -0.172 120.126 120.400 -0.171 0.000 2.546 119 K HA 0.410 4.697 4.320 -0.055 0.000 0.264 119 K C -1.750 174.658 176.600 -0.319 0.000 0.937 119 K CA -0.384 55.726 56.287 -0.295 0.000 0.833 119 K CB 1.474 33.717 32.500 -0.428 0.000 1.378 119 K HN 0.021 nan 8.250 nan 0.000 0.432 120 I N 3.798 124.147 120.570 -0.367 0.000 2.437 120 I HA 0.395 4.532 4.170 -0.055 0.000 0.298 120 I C -0.945 174.935 176.117 -0.394 0.000 0.984 120 I CA -0.863 60.320 61.300 -0.195 0.000 1.214 120 I CB 1.107 39.078 38.000 -0.049 0.000 1.365 120 I HN 0.546 nan 8.210 nan 0.000 0.469 121 Y N 6.043 126.482 120.300 0.232 0.000 2.327 121 Y HA 0.528 5.044 4.550 -0.056 0.000 0.325 121 Y C -0.256 175.909 175.900 0.441 0.000 0.999 121 Y CA -0.556 57.739 58.100 0.326 0.000 1.195 121 Y CB 1.292 39.972 38.460 0.368 0.000 1.132 121 Y HN 0.301 nan 8.280 nan 0.000 0.455 122 I N 3.198 124.031 120.570 0.437 0.000 2.392 122 I HA 0.184 4.321 4.170 -0.055 0.000 0.295 122 I C 0.361 176.597 176.117 0.199 0.000 0.985 122 I CA -0.932 60.529 61.300 0.269 0.000 1.221 122 I CB 0.849 38.956 38.000 0.179 0.000 1.366 122 I HN 0.603 nan 8.210 nan 0.000 0.467 123 H N 8.316 127.187 119.070 -0.331 0.000 3.094 123 H HA 0.014 4.536 4.556 -0.056 0.000 0.320 123 H C -1.639 173.605 175.328 -0.140 0.000 1.000 123 H CA -0.856 54.757 56.048 -0.725 0.000 1.413 123 H CB 1.256 30.509 29.762 -0.849 0.000 1.405 123 H HN 0.367 nan 8.280 nan 0.000 0.586 124 P HA -0.060 nan 4.420 nan 0.000 0.226 124 P C 0.419 177.844 177.300 0.210 0.000 1.153 124 P CA 1.050 64.232 63.100 0.137 0.000 0.777 124 P CB 0.300 32.057 31.700 0.096 0.000 0.794 125 R N -1.338 119.388 120.500 0.377 0.000 2.552 125 R HA 0.134 4.441 4.340 -0.055 0.000 0.314 125 R C 0.164 176.517 176.300 0.088 0.000 1.041 125 R CA -0.721 55.492 56.100 0.187 0.000 1.076 125 R CB -0.414 29.971 30.300 0.142 0.000 1.290 125 R HN 0.114 nan 8.270 nan 0.000 0.563 126 Y N 2.363 122.685 120.300 0.037 0.000 2.729 126 Y HA -0.058 4.460 4.550 -0.054 0.000 0.331 126 Y C 0.009 175.913 175.900 0.006 0.000 1.208 126 Y CA -0.484 57.620 58.100 0.005 0.000 1.521 126 Y CB 0.115 38.639 38.460 0.108 0.000 1.233 126 Y HN -0.068 nan 8.280 nan 0.000 0.539 127 N N 8.487 126.987 118.700 -0.333 0.000 2.949 127 N HA 0.038 4.745 4.740 -0.055 0.000 0.243 127 N C 0.530 175.661 175.510 -0.632 0.000 1.113 127 N CA -0.489 52.252 53.050 -0.514 0.000 0.980 127 N CB -0.191 38.108 38.487 -0.313 0.000 1.256 127 N HN 0.908 nan 8.380 nan 0.000 0.508 128 W N 2.925 123.720 121.300 -0.842 0.000 2.770 128 W HA 0.108 4.735 4.660 -0.055 0.000 0.256 128 W C 0.712 177.032 176.519 -0.332 0.000 1.291 128 W CA -0.279 56.722 57.345 -0.572 0.000 1.396 128 W CB -0.263 28.866 29.460 -0.552 0.000 1.114 128 W HN 0.287 nan 8.180 nan 0.000 0.637 129 R N 0.760 120.763 120.500 -0.829 0.000 2.115 129 R HA -0.056 4.251 4.340 -0.055 0.000 0.226 129 R C 2.112 178.198 176.300 -0.357 0.000 1.100 129 R CA 1.703 57.404 56.100 -0.664 0.000 0.980 129 R CB -0.085 29.694 30.300 -0.868 0.000 0.875 129 R HN 0.297 nan 8.270 nan 0.000 0.445 130 E N 0.048 120.039 120.200 -0.349 0.000 2.538 130 E HA -0.036 4.281 4.350 -0.055 0.000 0.188 130 E C 0.247 176.669 176.600 -0.296 0.000 1.014 130 E CA 0.478 56.708 56.400 -0.282 0.000 1.140 130 E CB 0.472 30.011 29.700 -0.269 0.000 1.262 130 E HN 0.276 nan 8.360 nan 0.000 0.488 131 N N 0.191 118.702 118.700 -0.314 0.000 2.167 131 N HA 0.096 4.803 4.740 -0.055 0.000 0.234 131 N C 0.058 175.331 175.510 -0.395 0.000 1.312 131 N CA -0.020 52.776 53.050 -0.424 0.000 0.861 131 N CB 0.256 38.529 38.487 -0.355 0.000 1.217 131 N HN 0.297 nan 8.380 nan 0.000 0.504 132 L N -0.273 120.819 121.223 -0.218 0.000 4.040 132 L HA -0.231 4.076 4.340 -0.055 0.000 0.410 132 L C -0.536 176.390 176.870 0.092 0.000 1.187 132 L CA 0.687 55.533 54.840 0.010 0.000 0.956 132 L CB -1.728 40.333 42.059 0.005 0.000 2.022 132 L HN 0.229 nan 8.230 nan 0.000 0.897 133 D N 1.466 121.859 120.400 -0.011 0.000 2.472 133 D HA 0.134 4.740 4.640 -0.055 0.000 0.237 133 D C 0.912 177.234 176.300 0.037 0.000 1.141 133 D CA 0.455 54.459 54.000 0.006 0.000 0.875 133 D CB 0.425 41.184 40.800 -0.068 0.000 1.192 133 D HN 0.201 nan 8.370 nan 0.000 0.450 134 R N 1.552 122.038 120.500 -0.023 0.000 3.333 134 R HA -0.216 4.091 4.340 -0.055 0.000 0.256 134 R C -0.690 175.607 176.300 -0.006 0.000 1.010 134 R CA 0.448 56.452 56.100 -0.161 0.000 0.680 134 R CB -1.632 28.338 30.300 -0.550 0.000 1.102 134 R HN 0.414 nan 8.270 nan 0.000 0.440 135 D N 1.380 121.842 120.400 0.103 0.000 2.551 135 D HA 0.317 4.924 4.640 -0.055 0.000 0.223 135 D C -0.224 176.066 176.300 -0.018 0.000 1.144 135 D CA 0.153 54.204 54.000 0.085 0.000 1.025 135 D CB 0.080 41.021 40.800 0.236 0.000 1.085 135 D HN 0.394 nan 8.370 nan 0.000 0.506 136 I N 1.017 121.514 120.570 -0.121 0.000 2.752 136 I HA 0.657 4.793 4.170 -0.055 0.000 0.295 136 I C -1.747 174.351 176.117 -0.032 0.000 1.219 136 I CA -0.620 60.665 61.300 -0.024 0.000 1.030 136 I CB 1.780 39.810 38.000 0.049 0.000 1.259 136 I HN 0.251 nan 8.210 nan 0.000 0.423 137 A N 7.145 130.072 122.820 0.178 0.000 2.574 137 A HA 0.791 5.078 4.320 -0.055 0.000 0.297 137 A C -2.020 175.847 177.584 0.471 0.000 1.062 137 A CA -0.484 51.752 52.037 0.333 0.000 0.686 137 A CB 1.583 20.683 19.000 0.167 0.000 1.285 137 A HN 0.615 nan 8.150 nan 0.000 0.403 138 L N 1.304 122.901 121.223 0.624 0.000 2.330 138 L HA 0.728 5.035 4.340 -0.055 0.000 0.271 138 L C -0.303 176.907 176.870 0.567 0.000 1.013 138 L CA -0.389 54.790 54.840 0.564 0.000 0.816 138 L CB 1.993 44.352 42.059 0.501 0.000 1.287 138 L HN 0.763 nan 8.230 nan 0.000 0.435 139 M N 2.784 122.674 119.600 0.484 0.000 2.204 139 M HA 0.355 4.802 4.480 -0.055 0.000 0.293 139 M C -0.835 175.524 176.300 0.097 0.000 0.994 139 M CA -0.437 55.023 55.300 0.266 0.000 0.925 139 M CB 2.269 34.964 32.600 0.158 0.000 1.577 139 M HN 0.351 nan 8.290 nan 0.000 0.439 140 K N 3.903 124.193 120.400 -0.184 0.000 2.234 140 K HA 0.577 4.864 4.320 -0.055 0.000 0.282 140 K C -1.151 175.243 176.600 -0.345 0.000 1.039 140 K CA -0.397 55.474 56.287 -0.693 0.000 0.928 140 K CB 0.871 32.828 32.500 -0.905 0.000 1.039 140 K HN 0.686 nan 8.250 nan 0.000 0.470 141 L N 4.534 125.564 121.223 -0.321 0.000 2.399 141 L HA 0.204 4.510 4.340 -0.055 0.000 0.266 141 L C 1.469 178.251 176.870 -0.148 0.000 1.114 141 L CA -0.440 54.304 54.840 -0.160 0.000 0.804 141 L CB 0.974 42.978 42.059 -0.092 0.000 1.146 141 L HN 0.708 nan 8.230 nan 0.000 0.451 142 K N 1.003 121.349 120.400 -0.090 0.000 2.057 142 K HA -0.062 4.225 4.320 -0.055 0.000 0.207 142 K C 0.016 176.579 176.600 -0.061 0.000 1.049 142 K CA 1.456 57.701 56.287 -0.070 0.000 0.931 142 K CB 0.094 32.566 32.500 -0.046 0.000 0.714 142 K HN 0.484 nan 8.250 nan 0.000 0.440 143 K N 0.278 120.647 120.400 -0.051 0.000 2.435 143 K HA 0.315 4.602 4.320 -0.055 0.000 0.251 143 K C -2.792 173.784 176.600 -0.039 0.000 0.954 143 K CA -2.294 53.969 56.287 -0.040 0.000 0.820 143 K CB 1.920 34.405 32.500 -0.025 0.000 1.292 143 K HN -0.224 nan 8.250 nan 0.000 0.436 144 P HA -0.007 nan 4.420 nan 0.000 0.269 144 P C -0.681 176.602 177.300 -0.028 0.000 1.209 144 P CA -0.473 62.603 63.100 -0.040 0.000 0.776 144 P CB 0.636 32.294 31.700 -0.069 0.000 0.876 145 V N 2.297 122.217 119.914 0.009 0.000 2.567 145 V HA 0.542 4.628 4.120 -0.055 0.000 0.289 145 V C -0.017 176.068 176.094 -0.014 0.000 1.049 145 V CA -0.664 61.666 62.300 0.051 0.000 0.969 145 V CB 0.799 32.709 31.823 0.145 0.000 0.995 145 V HN 0.724 nan 8.190 nan 0.000 0.471 146 A N 6.716 129.539 122.820 0.005 0.000 2.366 146 A HA 0.642 4.929 4.320 -0.055 0.000 0.272 146 A C -0.426 177.248 177.584 0.149 0.000 1.135 146 A CA -0.356 51.655 52.037 -0.043 0.000 0.804 146 A CB -0.046 18.949 19.000 -0.008 0.000 1.064 146 A HN 0.672 nan 8.150 nan 0.000 0.499 147 F N 1.675 121.654 119.950 0.047 0.000 2.410 147 F HA 0.511 5.003 4.527 -0.058 0.000 0.334 147 F C 1.282 177.126 175.800 0.073 0.000 1.134 147 F CA -0.170 57.871 58.000 0.069 0.000 1.227 147 F CB 0.861 39.904 39.000 0.070 0.000 1.194 147 F HN 0.741 nan 8.300 nan 0.000 0.571 148 S N -0.290 115.578 115.700 0.280 0.000 2.790 148 S HA 0.357 4.794 4.470 -0.055 0.000 0.292 148 S C 0.137 174.725 174.600 -0.021 0.000 1.197 148 S CA -0.745 57.530 58.200 0.126 0.000 0.851 148 S CB 1.265 64.559 63.200 0.156 0.000 1.217 148 S HN 0.342 nan 8.310 nan 0.000 0.526 149 D N 0.043 120.287 120.400 -0.261 0.000 2.265 149 D HA 0.010 4.617 4.640 -0.055 0.000 0.208 149 D C 0.776 176.679 176.300 -0.661 0.000 0.977 149 D CA 1.645 55.299 54.000 -0.576 0.000 0.871 149 D CB -0.299 39.930 40.800 -0.952 0.000 0.925 149 D HN 0.636 nan 8.370 nan 0.000 0.485 150 Y N -0.917 119.363 120.300 -0.033 0.000 2.444 150 Y HA 0.371 4.908 4.550 -0.022 0.000 0.249 150 Y C 0.626 176.497 175.900 -0.048 0.000 1.134 150 Y CA -0.244 57.817 58.100 -0.065 0.000 1.261 150 Y CB 0.966 39.396 38.460 -0.050 0.000 1.143 150 Y HN -0.211 nan 8.280 nan 0.000 0.523 151 I N 0.387 121.020 120.570 0.104 0.000 2.497 151 I HA 0.351 4.488 4.170 -0.055 0.000 0.284 151 I C -1.341 174.813 176.117 0.061 0.000 1.060 151 I CA -0.523 60.845 61.300 0.113 0.000 1.071 151 I CB 1.673 39.792 38.000 0.199 0.000 1.216 151 I HN 0.056 nan 8.210 nan 0.000 0.442 152 H N 7.039 125.998 119.070 -0.184 0.000 3.140 152 H HA 0.379 4.901 4.556 -0.057 0.000 0.336 152 H C -2.970 172.257 175.328 -0.167 0.000 1.142 152 H CA -0.837 54.978 56.048 -0.389 0.000 1.308 152 H CB 3.039 32.690 29.762 -0.186 0.000 1.970 152 H HN 0.204 nan 8.280 nan 0.000 0.521 153 P HA 0.140 nan 4.420 nan 0.000 0.277 153 P C -0.614 176.729 177.300 0.073 0.000 1.240 153 P CA -0.369 62.644 63.100 -0.145 0.000 0.798 153 P CB 1.837 33.380 31.700 -0.262 0.000 0.979 154 V N 2.572 122.448 119.914 -0.063 0.000 2.863 154 V HA 0.231 4.318 4.120 -0.055 0.000 0.307 154 V C -0.038 175.870 176.094 -0.310 0.000 1.061 154 V CA -0.409 61.567 62.300 -0.540 0.000 1.024 154 V CB 1.152 32.321 31.823 -1.091 0.000 1.049 154 V HN 0.692 nan 8.190 nan 0.000 0.471 155 C N 5.338 124.401 119.300 -0.394 0.000 2.534 155 C HA 0.481 4.908 4.460 -0.055 0.000 0.385 155 C C 0.187 175.130 174.990 -0.078 0.000 1.264 155 C CA -0.834 58.006 59.018 -0.297 0.000 2.342 155 C CB -0.081 27.229 27.740 -0.716 0.000 2.564 155 C HN 0.709 nan 8.230 nan 0.000 0.603 156 L N 4.413 125.689 121.223 0.088 0.000 2.322 156 L HA 0.427 4.733 4.340 -0.055 0.000 0.279 156 L C -1.928 175.161 176.870 0.365 0.000 1.036 156 L CA -1.422 53.545 54.840 0.212 0.000 0.807 156 L CB 1.244 43.392 42.059 0.149 0.000 1.226 156 L HN 0.443 nan 8.230 nan 0.000 0.433 157 P HA 0.119 nan 4.420 nan 0.000 0.275 157 P C -1.460 175.931 177.300 0.152 0.000 1.228 157 P CA -0.398 62.789 63.100 0.146 0.000 0.786 157 P CB 0.954 32.685 31.700 0.051 0.000 0.927 158 D N 0.755 121.126 120.400 -0.048 0.000 2.478 158 D HA 0.209 4.816 4.640 -0.055 0.000 0.263 158 D C 1.359 177.321 176.300 -0.563 0.000 1.153 158 D CA -0.833 53.127 54.000 -0.067 0.000 1.038 158 D CB 0.618 41.401 40.800 -0.029 0.000 1.120 158 D HN 0.230 nan 8.370 nan 0.000 0.564 159 R N -0.632 119.501 120.500 -0.613 0.000 2.091 159 R HA -0.200 4.107 4.340 -0.055 0.000 0.238 159 R C 1.393 177.316 176.300 -0.627 0.000 1.136 159 R CA 1.672 57.186 56.100 -0.976 0.000 0.959 159 R CB -0.050 30.069 30.300 -0.302 0.000 0.856 159 R HN 0.448 nan 8.270 nan 0.000 0.437 160 E N -0.529 119.426 120.200 -0.407 0.000 2.072 160 E HA -0.101 4.216 4.350 -0.055 0.000 0.191 160 E C 1.968 178.329 176.600 -0.399 0.000 0.985 160 E CA 1.924 58.115 56.400 -0.347 0.000 0.801 160 E CB -0.450 29.074 29.700 -0.292 0.000 0.750 160 E HN 0.341 nan 8.360 nan 0.000 0.452 161 T N 0.896 115.185 114.554 -0.442 0.000 2.652 161 T HA -0.215 4.102 4.350 -0.055 0.000 0.267 161 T C 1.991 176.451 174.700 -0.400 0.000 1.039 161 T CA 1.673 63.480 62.100 -0.488 0.000 1.153 161 T CB -0.558 67.901 68.868 -0.682 0.000 0.863 161 T HN 0.297 nan 8.240 nan 0.000 0.428 162 A N 1.658 124.212 122.820 -0.443 0.000 1.883 162 A HA 0.095 4.381 4.320 -0.055 0.000 0.217 162 A C 2.701 180.118 177.584 -0.278 0.000 1.186 162 A CA 2.059 53.890 52.037 -0.344 0.000 0.624 162 A CB -1.267 17.466 19.000 -0.445 0.000 0.822 162 A HN 0.538 nan 8.150 nan 0.000 0.444 163 A N 0.186 122.824 122.820 -0.303 0.000 1.902 163 A HA -0.101 4.186 4.320 -0.055 0.000 0.217 163 A C 2.517 179.973 177.584 -0.214 0.000 1.181 163 A CA 2.481 54.383 52.037 -0.226 0.000 0.623 163 A CB -0.948 17.923 19.000 -0.214 0.000 0.818 163 A HN 0.989 nan 8.150 nan 0.000 0.443 164 S N -0.541 115.032 115.700 -0.213 0.000 2.406 164 S HA 0.059 4.496 4.470 -0.055 0.000 0.228 164 S C 1.707 176.259 174.600 -0.081 0.000 1.020 164 S CA 1.318 59.445 58.200 -0.121 0.000 0.965 164 S CB -0.393 62.736 63.200 -0.119 0.000 0.798 164 S HN 0.428 nan 8.310 nan 0.000 0.488 165 L N -0.036 121.120 121.223 -0.112 0.000 2.470 165 L HA 0.395 4.702 4.340 -0.055 0.000 0.219 165 L C 0.701 177.450 176.870 -0.202 0.000 1.071 165 L CA 0.194 55.019 54.840 -0.025 0.000 0.850 165 L CB -0.104 41.960 42.059 0.009 0.000 1.040 165 L HN 0.214 nan 8.230 nan 0.000 0.475 166 L N 2.120 123.166 121.223 -0.294 0.000 2.391 166 L HA 0.144 4.451 4.340 -0.055 0.000 0.249 166 L C -0.344 176.293 176.870 -0.387 0.000 1.308 166 L CA 0.272 54.884 54.840 -0.380 0.000 1.209 166 L CB -0.253 41.566 42.059 -0.400 0.000 1.401 166 L HN 0.289 nan 8.230 nan 0.000 0.416 167 Q N 1.220 120.728 119.800 -0.486 0.000 2.375 167 Q HA 0.553 4.860 4.340 -0.055 0.000 0.271 167 Q C -0.266 175.550 176.000 -0.308 0.000 1.074 167 Q CA -0.850 54.645 55.803 -0.512 0.000 0.808 167 Q CB 2.821 30.964 28.738 -0.991 0.000 1.327 167 Q HN 0.511 nan 8.270 nan 0.000 0.441 168 A N 0.852 123.560 122.820 -0.186 0.000 2.567 168 A HA 0.377 4.664 4.320 -0.055 0.000 0.240 168 A C 1.228 178.819 177.584 0.012 0.000 1.053 168 A CA 1.327 53.312 52.037 -0.086 0.000 0.755 168 A CB -0.637 18.319 19.000 -0.074 0.000 0.978 168 A HN 1.075 nan 8.150 nan 0.000 0.507 169 G N 0.890 109.719 108.800 0.049 0.000 2.299 169 G HA2 -0.245 3.682 3.960 -0.055 0.000 0.237 169 G HA3 -0.245 3.682 3.960 -0.055 0.000 0.237 169 G C 0.151 175.166 174.900 0.192 0.000 1.027 169 G CA 0.373 45.541 45.100 0.112 0.000 0.619 169 G HN 0.822 nan 8.290 nan 0.000 0.513 170 Y N 2.195 122.468 120.300 -0.046 0.000 2.511 170 Y HA 0.495 5.011 4.550 -0.055 0.000 0.332 170 Y C 1.220 177.108 175.900 -0.020 0.000 1.177 170 Y CA -0.171 57.904 58.100 -0.041 0.000 1.422 170 Y CB 0.591 39.017 38.460 -0.056 0.000 1.271 170 Y HN 0.145 nan 8.280 nan 0.000 0.550 171 K N 1.948 122.385 120.400 0.061 0.000 2.130 171 K HA 0.637 4.924 4.320 -0.055 0.000 0.268 171 K C 0.333 176.920 176.600 -0.021 0.000 0.983 171 K CA -0.516 55.786 56.287 0.024 0.000 0.893 171 K CB 1.411 33.900 32.500 -0.019 0.000 1.066 171 K HN 0.857 nan 8.250 nan 0.000 0.450 172 G N 1.106 109.810 108.800 -0.159 0.000 3.013 172 G HA2 0.530 4.457 3.960 -0.055 0.000 0.278 172 G HA3 0.530 4.457 3.960 -0.055 0.000 0.278 172 G C -1.361 173.155 174.900 -0.640 0.000 1.353 172 G CA -0.626 44.086 45.100 -0.647 0.000 1.043 172 G HN 0.516 nan 8.290 nan 0.000 0.523 173 R N -0.685 119.425 120.500 -0.650 0.000 2.561 173 R HA 0.622 4.929 4.340 -0.055 0.000 0.297 173 R C -1.669 174.458 176.300 -0.289 0.000 0.969 173 R CA -0.417 55.504 56.100 -0.300 0.000 0.879 173 R CB 2.107 32.367 30.300 -0.067 0.000 1.178 173 R HN 0.330 nan 8.270 nan 0.000 0.445 174 V N 3.051 122.895 119.914 -0.117 0.000 2.604 174 V HA 0.552 4.638 4.120 -0.055 0.000 0.305 174 V C -0.340 175.758 176.094 0.008 0.000 1.043 174 V CA -0.645 61.673 62.300 0.030 0.000 0.888 174 V CB 2.039 33.979 31.823 0.195 0.000 0.995 174 V HN 0.999 nan 8.190 nan 0.000 0.429 175 T N 0.433 114.987 114.554 -0.000 0.000 2.900 175 T HA 0.959 5.276 4.350 -0.055 0.000 0.295 175 T C -0.199 174.415 174.700 -0.144 0.000 1.044 175 T CA -0.305 61.728 62.100 -0.111 0.000 0.995 175 T CB 2.130 70.892 68.868 -0.176 0.000 1.072 175 T HN 1.420 nan 8.240 nan 0.000 0.473 176 G N -0.103 108.528 108.800 -0.282 0.000 2.349 176 G HA2 0.418 4.345 3.960 -0.055 0.000 0.294 176 G HA3 0.418 4.345 3.960 -0.055 0.000 0.294 176 G C -1.397 173.306 174.900 -0.328 0.000 1.380 176 G CA -0.862 44.064 45.100 -0.290 0.000 0.811 176 G HN 0.665 nan 8.290 nan 0.000 0.519 177 W N 1.214 122.536 121.300 0.037 0.000 2.926 177 W HA 0.409 5.037 4.660 -0.054 0.000 0.419 177 W C 0.970 177.511 176.519 0.036 0.000 0.993 177 W CA -0.223 57.134 57.345 0.020 0.000 2.025 177 W CB 0.872 30.342 29.460 0.017 0.000 1.152 177 W HN 0.793 nan 8.180 nan 0.000 0.659 178 G N 1.345 110.266 108.800 0.202 0.000 2.621 178 G HA2 0.041 3.968 3.960 -0.055 0.000 0.271 178 G HA3 0.041 3.968 3.960 -0.055 0.000 0.271 178 G C 0.247 175.217 174.900 0.117 0.000 1.236 178 G CA -0.510 44.684 45.100 0.157 0.000 0.958 178 G HN -0.095 nan 8.290 nan 0.000 0.512 179 N N -0.625 118.134 118.700 0.098 0.000 2.353 179 N HA -0.024 4.683 4.740 -0.055 0.000 0.248 179 N C 1.385 176.934 175.510 0.065 0.000 1.240 179 N CA -0.041 53.054 53.050 0.075 0.000 0.862 179 N CB 0.933 39.459 38.487 0.064 0.000 1.086 179 N HN 0.337 nan 8.380 nan 0.000 0.453 180 L N 0.489 121.745 121.223 0.054 0.000 2.492 180 L HA 0.080 4.387 4.340 -0.055 0.000 0.223 180 L C 0.543 177.438 176.870 0.042 0.000 1.132 180 L CA 0.963 55.830 54.840 0.045 0.000 0.850 180 L CB -0.080 42.002 42.059 0.038 0.000 0.966 180 L HN 0.374 nan 8.230 nan 0.000 0.454 181 K N -1.019 119.406 120.400 0.042 0.000 2.532 181 K HA 0.131 4.418 4.320 -0.055 0.000 0.265 181 K C 0.259 176.884 176.600 0.041 0.000 0.948 181 K CA -0.510 55.800 56.287 0.038 0.000 0.842 181 K CB 2.594 35.112 32.500 0.031 0.000 1.392 181 K HN -0.231 nan 8.250 nan 0.000 0.436 182 E N 0.554 120.778 120.200 0.040 0.000 2.058 182 E HA -0.130 4.187 4.350 -0.055 0.000 0.194 182 E C 0.176 176.796 176.600 0.034 0.000 0.997 182 E CA 1.796 58.221 56.400 0.041 0.000 0.801 182 E CB 0.349 30.073 29.700 0.041 0.000 0.746 182 E HN 0.675 nan 8.360 nan 0.000 0.450 186 Q N 1.778 121.603 119.800 0.043 0.000 2.274 186 Q HA 0.504 4.811 4.340 -0.055 0.000 0.260 186 Q C -2.650 173.385 176.000 0.059 0.000 0.974 186 Q CA -1.792 54.047 55.803 0.059 0.000 0.876 186 Q CB 2.519 31.291 28.738 0.056 0.000 1.297 186 Q HN 0.304 nan 8.270 nan 0.000 0.446 187 P HA 0.109 nan 4.420 nan 0.000 0.281 187 P C 0.213 177.557 177.300 0.073 0.000 1.249 187 P CA -0.257 62.884 63.100 0.067 0.000 0.810 187 P CB 0.978 32.720 31.700 0.070 0.000 1.008 188 S N 0.691 116.416 115.700 0.041 0.000 2.414 188 S HA 0.078 4.515 4.470 -0.055 0.000 0.227 188 S C 1.139 175.751 174.600 0.020 0.000 1.022 188 S CA 0.651 58.868 58.200 0.028 0.000 0.958 188 S CB -0.815 62.393 63.200 0.013 0.000 0.797 188 S HN 0.541 nan 8.310 nan 0.000 0.493 189 V N -1.625 118.279 119.914 -0.017 0.000 3.141 189 V HA 0.716 4.803 4.120 -0.055 0.000 0.312 189 V C -0.280 175.738 176.094 -0.127 0.000 1.157 189 V CA -1.702 60.508 62.300 -0.151 0.000 1.041 189 V CB 1.191 32.724 31.823 -0.484 0.000 1.071 189 V HN 0.230 nan 8.190 nan 0.000 0.441 190 L N 2.572 123.631 121.223 -0.274 0.000 2.593 190 L HA 0.232 4.539 4.340 -0.055 0.000 0.287 190 L C 0.225 176.882 176.870 -0.354 0.000 1.243 190 L CA 1.271 55.757 54.840 -0.590 0.000 0.890 190 L CB -0.093 41.598 42.059 -0.614 0.000 1.134 190 L HN 0.844 nan 8.230 nan 0.000 0.502 191 Q N 3.663 123.258 119.800 -0.340 0.000 2.257 191 Q HA 0.597 4.904 4.340 -0.055 0.000 0.262 191 Q C -1.114 174.789 176.000 -0.162 0.000 0.997 191 Q CA -0.566 55.133 55.803 -0.173 0.000 0.873 191 Q CB 2.331 31.012 28.738 -0.095 0.000 1.312 191 Q HN 0.570 nan 8.270 nan 0.000 0.450 192 V N 1.160 121.019 119.914 -0.092 0.000 2.876 192 V HA 0.772 4.859 4.120 -0.055 0.000 0.312 192 V C -1.483 174.600 176.094 -0.018 0.000 1.085 192 V CA -0.666 61.592 62.300 -0.070 0.000 0.945 192 V CB 2.316 34.090 31.823 -0.082 0.000 1.017 192 V HN 0.528 nan 8.190 nan 0.000 0.428 193 V N 5.860 125.774 119.914 -0.001 0.000 2.969 193 V HA 0.638 4.725 4.120 -0.055 0.000 0.304 193 V C -1.318 174.794 176.094 0.029 0.000 1.192 193 V CA -0.702 61.622 62.300 0.040 0.000 0.962 193 V CB 2.689 34.558 31.823 0.077 0.000 1.045 193 V HN 0.985 nan 8.190 nan 0.000 0.428 194 N N 5.918 124.651 118.700 0.056 0.000 2.421 194 N HA 0.727 5.434 4.740 -0.055 0.000 0.285 194 N C -1.185 174.353 175.510 0.047 0.000 1.027 194 N CA -0.163 52.902 53.050 0.026 0.000 0.918 194 N CB 1.819 40.337 38.487 0.051 0.000 1.152 194 N HN 0.595 nan 8.380 nan 0.000 0.485 195 L N 2.564 123.764 121.223 -0.039 0.000 2.431 195 L HA 0.532 4.839 4.340 -0.055 0.000 0.266 195 L C -2.460 174.353 176.870 -0.095 0.000 0.978 195 L CA -1.918 52.843 54.840 -0.133 0.000 0.822 195 L CB 3.089 45.169 42.059 0.035 0.000 1.310 195 L HN 0.258 nan 8.230 nan 0.000 0.409 196 P HA 0.264 nan 4.420 nan 0.000 0.279 196 P C -0.407 176.880 177.300 -0.022 0.000 1.239 196 P CA -0.251 62.787 63.100 -0.102 0.000 0.789 196 P CB 1.083 32.682 31.700 -0.169 0.000 0.933 197 I N 2.095 122.688 120.570 0.038 0.000 2.692 197 I HA 0.045 4.182 4.170 -0.055 0.000 0.284 197 I C 0.610 176.671 176.117 -0.093 0.000 1.159 197 I CA -0.024 61.256 61.300 -0.034 0.000 1.423 197 I CB 0.468 38.402 38.000 -0.110 0.000 1.380 197 I HN 0.051 nan 8.210 nan 0.000 0.580 198 V N 5.581 125.401 119.914 -0.157 0.000 2.547 198 V HA 0.177 4.264 4.120 -0.055 0.000 0.299 198 V C -0.061 175.917 176.094 -0.193 0.000 1.040 198 V CA -0.875 61.279 62.300 -0.244 0.000 0.913 198 V CB 1.669 33.170 31.823 -0.535 0.000 0.992 198 V HN 0.645 nan 8.190 nan 0.000 0.449 199 E N 2.872 122.979 120.200 -0.155 0.000 2.502 199 E HA 0.025 4.342 4.350 -0.055 0.000 0.261 199 E C 1.128 177.671 176.600 -0.094 0.000 0.974 199 E CA 0.285 56.625 56.400 -0.101 0.000 0.936 199 E CB 0.262 29.920 29.700 -0.070 0.000 0.926 199 E HN 0.399 nan 8.360 nan 0.000 0.459 200 R N 3.489 123.963 120.500 -0.044 0.000 2.096 200 R HA -0.123 4.184 4.340 -0.055 0.000 0.235 200 R C -0.809 175.501 176.300 0.016 0.000 1.127 200 R CA 1.345 57.444 56.100 -0.002 0.000 0.968 200 R CB -1.136 29.182 30.300 0.031 0.000 0.861 200 R HN 0.481 nan 8.270 nan 0.000 0.440 201 P HA -0.098 nan 4.420 nan 0.000 0.217 201 P C 1.398 178.714 177.300 0.026 0.000 1.150 201 P CA 0.979 64.094 63.100 0.024 0.000 0.832 201 P CB 0.055 31.765 31.700 0.016 0.000 0.787 202 V N -0.552 119.352 119.914 -0.017 0.000 2.295 202 V HA -0.279 3.808 4.120 -0.055 0.000 0.246 202 V C 2.535 178.608 176.094 -0.034 0.000 1.049 202 V CA 1.969 64.249 62.300 -0.034 0.000 1.024 202 V CB -1.561 30.192 31.823 -0.116 0.000 0.648 202 V HN 0.204 nan 8.190 nan 0.000 0.447 203 c N -0.028 118.509 118.600 -0.105 0.000 2.393 203 c HA -0.197 4.339 4.570 -0.055 0.000 0.276 203 c C 2.773 177.028 174.090 0.275 0.000 1.215 203 c CA 1.101 57.441 56.329 0.018 0.000 1.743 203 c CB -1.067 41.426 42.510 -0.027 0.000 2.044 203 c HN 0.525 nan 8.230 nan 0.000 0.464 204 K N 0.436 120.955 120.400 0.198 0.000 2.097 204 K HA -0.145 4.142 4.320 -0.055 0.000 0.206 204 K C 1.285 177.986 176.600 0.170 0.000 1.049 204 K CA 1.485 57.887 56.287 0.192 0.000 0.933 204 K CB -0.341 32.235 32.500 0.126 0.000 0.717 204 K HN 0.477 nan 8.250 nan 0.000 0.442 205 D N -0.020 120.468 120.400 0.147 0.000 2.363 205 D HA -0.059 4.547 4.640 -0.055 0.000 0.220 205 D C 1.634 178.037 176.300 0.171 0.000 0.994 205 D CA 0.705 54.785 54.000 0.133 0.000 0.890 205 D CB 0.164 41.028 40.800 0.105 0.000 0.906 205 D HN 0.169 nan 8.370 nan 0.000 0.530 206 S N -1.736 114.111 115.700 0.245 0.000 2.548 206 S HA 0.075 4.512 4.470 -0.055 0.000 0.215 206 S C 0.905 175.659 174.600 0.256 0.000 0.976 206 S CA -0.136 58.237 58.200 0.288 0.000 0.908 206 S CB 0.545 64.034 63.200 0.482 0.000 0.781 206 S HN 0.039 nan 8.310 nan 0.000 0.519 207 T N 0.154 114.851 114.554 0.239 0.000 2.900 207 T HA 0.499 4.816 4.350 -0.055 0.000 0.303 207 T C -0.049 174.722 174.700 0.118 0.000 1.142 207 T CA -0.806 61.420 62.100 0.209 0.000 1.007 207 T CB 1.679 70.726 68.868 0.298 0.000 1.156 207 T HN 0.151 nan 8.240 nan 0.000 0.490 208 R N 1.557 122.096 120.500 0.065 0.000 2.280 208 R HA 0.291 4.597 4.340 -0.055 0.000 0.195 208 R C 0.624 176.894 176.300 -0.051 0.000 0.935 208 R CA -0.090 56.016 56.100 0.010 0.000 1.033 208 R CB 0.176 30.475 30.300 -0.002 0.000 0.964 208 R HN 0.461 nan 8.270 nan 0.000 0.489 209 I N 2.070 122.579 120.570 -0.103 0.000 2.634 209 I HA -0.002 4.135 4.170 -0.055 0.000 0.284 209 I C 0.833 176.857 176.117 -0.155 0.000 1.124 209 I CA -0.040 61.103 61.300 -0.261 0.000 1.417 209 I CB 0.419 38.005 38.000 -0.691 0.000 1.396 209 I HN 0.042 nan 8.210 nan 0.000 0.571 210 R N 5.902 126.302 120.500 -0.167 0.000 2.343 210 R HA 0.211 4.518 4.340 -0.055 0.000 0.326 210 R C -0.595 175.670 176.300 -0.057 0.000 1.055 210 R CA -0.556 55.491 56.100 -0.089 0.000 0.961 210 R CB 0.284 30.526 30.300 -0.096 0.000 0.978 210 R HN 0.342 nan 8.270 nan 0.000 0.443 211 I N 4.073 124.666 120.570 0.038 0.000 2.519 211 I HA 0.135 4.272 4.170 -0.055 0.000 0.287 211 I C 1.070 177.247 176.117 0.100 0.000 1.047 211 I CA 0.016 61.395 61.300 0.132 0.000 1.381 211 I CB 1.104 39.242 38.000 0.229 0.000 1.417 211 I HN 0.742 nan 8.210 nan 0.000 0.540 212 T N 0.099 114.727 114.554 0.124 0.000 2.910 212 T HA 0.385 4.702 4.350 -0.055 0.000 0.287 212 T C 0.492 175.258 174.700 0.111 0.000 1.050 212 T CA -0.631 61.517 62.100 0.081 0.000 1.011 212 T CB 1.669 70.561 68.868 0.040 0.000 1.195 212 T HN 0.401 nan 8.240 nan 0.000 0.540 213 D N 0.397 120.836 120.400 0.064 0.000 2.350 213 D HA 0.006 4.613 4.640 -0.055 0.000 0.216 213 D C 1.014 177.342 176.300 0.047 0.000 0.968 213 D CA 0.605 54.636 54.000 0.052 0.000 0.894 213 D CB -0.126 40.672 40.800 -0.002 0.000 0.909 213 D HN 0.450 nan 8.370 nan 0.000 0.520 214 N N -0.117 118.624 118.700 0.068 0.000 2.370 214 N HA 0.087 4.794 4.740 -0.055 0.000 0.198 214 N C 0.047 175.697 175.510 0.232 0.000 1.156 214 N CA 0.223 53.331 53.050 0.097 0.000 0.839 214 N CB 0.471 38.975 38.487 0.027 0.000 0.989 214 N HN 0.273 nan 8.380 nan 0.000 0.468 215 M N 0.131 119.901 119.600 0.282 0.000 2.550 215 M HA 0.448 4.895 4.480 -0.055 0.000 0.292 215 M C -1.231 175.285 176.300 0.360 0.000 1.221 215 M CA -1.021 54.452 55.300 0.288 0.000 0.873 215 M CB 2.577 35.381 32.600 0.339 0.000 1.727 215 M HN -0.045 nan 8.290 nan 0.000 0.459 216 F N 0.129 120.158 119.950 0.132 0.000 2.629 216 F HA 0.913 5.407 4.527 -0.056 0.000 0.316 216 F C -0.914 174.764 175.800 -0.204 0.000 1.081 216 F CA -1.406 56.577 58.000 -0.029 0.000 0.954 216 F CB 0.864 39.783 39.000 -0.134 0.000 1.337 216 F HN 0.804 nan 8.300 nan 0.000 0.474 217 c N 1.808 120.273 118.600 -0.225 0.000 2.562 217 c HA 1.030 5.567 4.570 -0.055 0.000 0.332 217 c C -0.459 173.491 174.090 -0.233 0.000 1.201 217 c CA 0.047 56.005 56.329 -0.618 0.000 1.803 217 c CB 0.712 42.364 42.510 -1.430 0.000 2.328 217 c HN 1.524 nan 8.230 nan 0.000 0.500 218 A N 1.482 124.223 122.820 -0.132 0.000 2.572 218 A HA 1.051 5.338 4.320 -0.055 0.000 0.295 218 A C -0.150 177.516 177.584 0.136 0.000 1.072 218 A CA 0.254 52.295 52.037 0.006 0.000 0.691 218 A CB 1.261 20.285 19.000 0.041 0.000 1.291 218 A HN 3.016 nan 8.150 nan 0.000 0.404 219 G N -0.827 108.031 108.800 0.096 0.000 2.333 219 G HA2 0.423 4.350 3.960 -0.055 0.000 0.330 219 G HA3 0.423 4.350 3.960 -0.055 0.000 0.330 219 G C -1.445 173.523 174.900 0.112 0.000 1.465 219 G CA -0.928 44.255 45.100 0.139 0.000 0.996 219 G HN 0.873 nan 8.290 nan 0.000 0.655 220 Y N 1.081 121.507 120.300 0.209 0.000 2.301 220 Y HA 0.502 5.019 4.550 -0.056 0.000 0.325 220 Y C 1.452 177.472 175.900 0.200 0.000 1.203 220 Y CA -0.183 58.023 58.100 0.177 0.000 1.255 220 Y CB 1.133 39.652 38.460 0.098 0.000 1.232 220 Y HN 0.378 nan 8.280 nan 0.000 0.501 221 K N 3.243 123.872 120.400 0.383 0.000 2.107 221 K HA 0.153 4.440 4.320 -0.055 0.000 0.251 221 K C -1.884 174.810 176.600 0.157 0.000 1.012 221 K CA -1.500 54.952 56.287 0.274 0.000 0.920 221 K CB 0.287 32.941 32.500 0.257 0.000 1.033 221 K HN 0.325 nan 8.250 nan 0.000 0.478 222 P HA -0.234 nan 4.420 nan 0.000 0.216 222 P C 0.727 178.059 177.300 0.055 0.000 1.153 222 P CA 1.498 64.630 63.100 0.054 0.000 0.858 222 P CB 0.056 31.780 31.700 0.041 0.000 0.789 223 D N -0.152 120.289 120.400 0.069 0.000 2.312 223 D HA -0.162 4.445 4.640 -0.055 0.000 0.211 223 D C 1.351 177.681 176.300 0.050 0.000 0.964 223 D CA 0.990 55.022 54.000 0.054 0.000 0.877 223 D CB -0.754 40.080 40.800 0.056 0.000 0.924 223 D HN 0.249 nan 8.370 nan 0.000 0.515 224 E N -0.255 119.989 120.200 0.073 0.000 2.358 224 E HA 0.132 4.449 4.350 -0.055 0.000 0.195 224 E C 1.632 178.208 176.600 -0.040 0.000 1.010 224 E CA 0.507 56.943 56.400 0.060 0.000 0.856 224 E CB -0.014 29.797 29.700 0.185 0.000 0.795 224 E HN 0.498 nan 8.360 nan 0.000 0.504 225 G N 1.716 110.490 108.800 -0.042 0.000 2.609 225 G HA2 -0.363 3.564 3.960 -0.055 0.000 0.235 225 G HA3 -0.363 3.564 3.960 -0.055 0.000 0.235 225 G C 0.397 175.200 174.900 -0.161 0.000 1.177 225 G CA 0.634 45.685 45.100 -0.081 0.000 0.707 225 G HN 0.217 nan 8.290 nan 0.000 0.513 226 K N 1.174 121.364 120.400 -0.349 0.000 2.258 226 K HA 0.590 4.877 4.320 -0.055 0.000 0.264 226 K C 0.820 177.180 176.600 -0.399 0.000 1.007 226 K CA -0.042 55.910 56.287 -0.559 0.000 0.941 226 K CB 0.692 32.494 32.500 -1.164 0.000 0.966 226 K HN 0.442 nan 8.250 nan 0.000 0.480 227 R N -0.317 120.086 120.500 -0.161 0.000 3.018 227 R HA 0.696 5.003 4.340 -0.055 0.000 0.243 227 R C -0.523 175.908 176.300 0.218 0.000 1.315 227 R CA -1.136 55.010 56.100 0.077 0.000 1.039 227 R CB 1.855 32.176 30.300 0.034 0.000 1.315 227 R HN 0.814 nan 8.270 nan 0.000 0.492 228 G N 0.722 109.634 108.800 0.186 0.000 2.379 228 G HA2 0.224 4.151 3.960 -0.055 0.000 0.609 228 G HA3 0.224 4.151 3.960 -0.055 0.000 0.609 228 G C -2.014 172.982 174.900 0.159 0.000 1.484 228 G CA -0.676 44.526 45.100 0.170 0.000 0.921 228 G HN 0.557 nan 8.290 nan 0.000 0.658 229 D N -0.620 119.858 120.400 0.130 0.000 2.694 229 D HA 0.730 5.337 4.640 -0.055 0.000 0.260 229 D C 0.298 176.672 176.300 0.124 0.000 1.250 229 D CA 0.629 54.707 54.000 0.130 0.000 0.763 229 D CB 1.710 42.564 40.800 0.091 0.000 1.311 229 D HN 1.227 nan 8.370 nan 0.000 0.420 230 A N 0.326 123.228 122.820 0.136 0.000 2.332 230 A HA 0.647 4.934 4.320 -0.055 0.000 0.258 230 A C 0.073 177.711 177.584 0.091 0.000 1.087 230 A CA -0.176 51.932 52.037 0.119 0.000 0.802 230 A CB 0.577 19.653 19.000 0.127 0.000 1.042 230 A HN 0.631 nan 8.150 nan 0.000 0.489 231 c N -0.484 118.174 118.600 0.097 0.000 3.335 231 c HA 0.533 5.070 4.570 -0.055 0.000 0.356 231 c C 0.073 174.232 174.090 0.116 0.000 1.570 231 c CA -0.545 55.842 56.329 0.096 0.000 1.271 231 c CB 1.066 43.626 42.510 0.082 0.000 1.873 231 c HN 1.018 nan 8.230 nan 0.000 0.439 232 E N 0.240 120.509 120.200 0.114 0.000 2.694 232 E HA 0.304 4.621 4.350 -0.055 0.000 0.250 232 E C 1.024 177.706 176.600 0.136 0.000 0.963 232 E CA 1.554 58.032 56.400 0.130 0.000 0.949 232 E CB -0.143 29.613 29.700 0.093 0.000 0.911 232 E HN 1.331 nan 8.360 nan 0.000 0.500 233 G N 4.547 113.446 108.800 0.166 0.000 2.213 233 G HA2 -0.221 3.706 3.960 -0.055 0.000 0.226 233 G HA3 -0.221 3.706 3.960 -0.055 0.000 0.226 233 G C 0.595 175.609 174.900 0.189 0.000 0.992 233 G CA 0.217 45.419 45.100 0.171 0.000 0.632 233 G HN 0.653 nan 8.290 nan 0.000 0.511 234 D N 1.074 121.577 120.400 0.172 0.000 2.348 234 D HA 0.196 4.802 4.640 -0.055 0.000 0.211 234 D C 1.415 177.815 176.300 0.167 0.000 0.998 234 D CA 0.710 54.807 54.000 0.160 0.000 0.873 234 D CB 0.086 40.967 40.800 0.134 0.000 0.925 234 D HN 0.359 nan 8.370 nan 0.000 0.524 235 S N -0.474 115.336 115.700 0.183 0.000 2.573 235 S HA 0.263 4.700 4.470 -0.055 0.000 0.297 235 S C 1.580 176.239 174.600 0.098 0.000 1.280 235 S CA 0.889 59.197 58.200 0.179 0.000 1.061 235 S CB 0.806 64.170 63.200 0.274 0.000 0.812 235 S HN 0.481 nan 8.310 nan 0.000 0.500 236 G N 2.085 110.932 108.800 0.078 0.000 2.225 236 G HA2 -0.193 3.734 3.960 -0.055 0.000 0.254 236 G HA3 -0.193 3.734 3.960 -0.055 0.000 0.254 236 G C 0.415 175.404 174.900 0.148 0.000 0.988 236 G CA -0.031 45.112 45.100 0.072 0.000 0.625 236 G HN 1.139 nan 8.290 nan 0.000 0.527 237 G N 0.790 109.694 108.800 0.174 0.000 2.606 237 G HA2 0.594 4.521 3.960 -0.055 0.000 0.252 237 G HA3 0.594 4.521 3.960 -0.055 0.000 0.252 237 G C -1.961 173.080 174.900 0.235 0.000 1.206 237 G CA -0.286 44.930 45.100 0.193 0.000 0.861 237 G HN 0.335 nan 8.290 nan 0.000 0.561 238 P HA 0.261 nan 4.420 nan 0.000 0.284 238 P C -1.311 176.161 177.300 0.286 0.000 1.253 238 P CA -0.495 62.759 63.100 0.256 0.000 0.800 238 P CB 1.360 33.193 31.700 0.221 0.000 0.961 239 F N 4.729 124.767 119.950 0.146 0.000 2.361 239 F HA 0.381 4.876 4.527 -0.055 0.000 0.364 239 F C -0.317 175.547 175.800 0.106 0.000 1.120 239 F CA -0.547 57.488 58.000 0.059 0.000 1.102 239 F CB 0.765 39.687 39.000 -0.130 0.000 1.183 239 F HN 0.163 nan 8.300 nan 0.000 0.476 240 V N 4.471 124.321 119.914 -0.106 0.000 2.815 240 V HA 0.713 4.800 4.120 -0.055 0.000 0.314 240 V C -0.669 175.475 176.094 0.083 0.000 1.064 240 V CA -0.947 61.407 62.300 0.090 0.000 0.952 240 V CB 2.015 33.947 31.823 0.182 0.000 1.020 240 V HN 0.846 nan 8.190 nan 0.000 0.439 241 M N 2.616 122.346 119.600 0.217 0.000 2.501 241 M HA 0.540 4.987 4.480 -0.055 0.000 0.293 241 M C -0.879 175.397 176.300 -0.040 0.000 1.192 241 M CA -0.576 54.782 55.300 0.097 0.000 0.886 241 M CB 2.774 35.412 32.600 0.063 0.000 1.710 241 M HN 0.773 nan 8.290 nan 0.000 0.457 242 K N 1.654 121.764 120.400 -0.484 0.000 2.264 242 K HA 0.350 4.637 4.320 -0.055 0.000 0.277 242 K C -0.347 176.036 176.600 -0.362 0.000 1.067 242 K CA -0.146 55.625 56.287 -0.860 0.000 0.900 242 K CB 1.212 32.759 32.500 -1.588 0.000 1.124 242 K HN 0.701 nan 8.250 nan 0.000 0.469 243 S N 5.202 120.839 115.700 -0.104 0.000 2.525 243 S HA 0.095 4.532 4.470 -0.055 0.000 0.285 243 S C -1.389 173.146 174.600 -0.109 0.000 1.283 243 S CA -1.187 57.029 58.200 0.027 0.000 1.072 243 S CB 0.641 63.986 63.200 0.242 0.000 0.867 243 S HN 0.602 nan 8.310 nan 0.000 0.492 244 P HA 0.086 nan 4.420 nan 0.000 0.241 244 P C 0.608 177.653 177.300 -0.426 0.000 1.191 244 P CA 0.513 63.380 63.100 -0.390 0.000 0.771 244 P CB -0.035 31.346 31.700 -0.532 0.000 0.929 245 F N 1.931 121.845 119.950 -0.060 0.000 2.220 245 F HA 0.022 4.516 4.527 -0.056 0.000 0.290 245 F C 1.910 177.695 175.800 -0.024 0.000 1.080 245 F CA 1.220 59.195 58.000 -0.041 0.000 1.318 245 F CB -0.872 38.101 39.000 -0.045 0.000 1.063 245 F HN 0.033 nan 8.300 nan 0.000 0.498 246 N N -1.057 117.752 118.700 0.181 0.000 2.159 246 N HA 0.033 4.740 4.740 -0.055 0.000 0.217 246 N C -0.540 174.997 175.510 0.045 0.000 1.223 246 N CA 0.082 53.199 53.050 0.112 0.000 0.896 246 N CB -1.067 37.507 38.487 0.146 0.000 1.064 246 N HN 0.164 nan 8.380 nan 0.000 0.518 247 N N -0.314 118.379 118.700 -0.012 0.000 2.714 247 N HA -0.219 4.488 4.740 -0.055 0.000 0.250 247 N C -1.029 174.410 175.510 -0.118 0.000 1.117 247 N CA 0.682 53.673 53.050 -0.098 0.000 0.719 247 N CB -0.913 37.531 38.487 -0.071 0.000 1.081 247 N HN 0.452 nan 8.380 nan 0.000 0.557 248 R N -0.595 119.854 120.500 -0.086 0.000 2.604 248 R HA 0.413 4.719 4.340 -0.055 0.000 0.287 248 R C -0.646 175.493 176.300 -0.268 0.000 0.970 248 R CA -0.647 55.367 56.100 -0.142 0.000 0.946 248 R CB 0.850 31.030 30.300 -0.200 0.000 1.127 248 R HN 0.111 nan 8.270 nan 0.000 0.473 249 W N 1.785 122.943 121.300 -0.236 0.000 2.316 249 W HA 0.257 4.888 4.660 -0.049 0.000 0.311 249 W C -0.431 175.759 176.519 -0.548 0.000 1.217 249 W CA 0.070 57.249 57.345 -0.276 0.000 1.199 249 W CB 0.445 29.717 29.460 -0.313 0.000 1.202 249 W HN 0.401 nan 8.180 nan 0.000 0.528 250 Y N 1.339 121.639 120.300 0.001 0.000 2.393 250 Y HA 0.219 4.736 4.550 -0.054 0.000 0.341 250 Y C 0.255 176.144 175.900 -0.018 0.000 0.988 250 Y CA -1.288 56.789 58.100 -0.039 0.000 1.078 250 Y CB 1.667 40.121 38.460 -0.010 0.000 1.203 250 Y HN 0.304 nan 8.280 nan 0.000 0.453 251 Q N 3.349 123.209 119.800 0.100 0.000 2.361 251 Q HA 0.191 4.498 4.340 -0.055 0.000 0.250 251 Q C 0.010 176.152 176.000 0.238 0.000 1.023 251 Q CA -0.330 55.551 55.803 0.130 0.000 0.915 251 Q CB 0.576 29.353 28.738 0.065 0.000 1.238 251 Q HN 0.762 nan 8.270 nan 0.000 0.451 252 M N 1.891 121.675 119.600 0.306 0.000 2.486 252 M HA 0.286 4.733 4.480 -0.055 0.000 0.264 252 M C 0.689 177.220 176.300 0.384 0.000 1.125 252 M CA 0.499 55.963 55.300 0.273 0.000 1.144 252 M CB 0.282 32.996 32.600 0.191 0.000 1.353 252 M HN 0.559 nan 8.290 nan 0.000 0.466 253 G N 0.370 109.458 108.800 0.481 0.000 2.660 253 G HA2 0.722 4.649 3.960 -0.055 0.000 0.294 253 G HA3 0.722 4.649 3.960 -0.055 0.000 0.294 253 G C -1.477 173.639 174.900 0.360 0.000 1.369 253 G CA -0.562 44.785 45.100 0.411 0.000 0.912 253 G HN 0.120 nan 8.290 nan 0.000 0.479 254 I N 0.705 121.452 120.570 0.296 0.000 2.465 254 I HA 0.264 4.401 4.170 -0.055 0.000 0.291 254 I C 0.105 176.384 176.117 0.270 0.000 1.014 254 I CA -1.100 60.368 61.300 0.281 0.000 1.093 254 I CB 2.345 40.468 38.000 0.205 0.000 1.267 254 I HN 0.136 nan 8.210 nan 0.000 0.431 255 V N 5.130 125.213 119.914 0.282 0.000 2.475 255 V HA -0.049 4.038 4.120 -0.055 0.000 0.292 255 V C 0.863 176.988 176.094 0.052 0.000 1.003 255 V CA 0.790 63.134 62.300 0.073 0.000 1.120 255 V CB 0.610 32.524 31.823 0.152 0.000 0.937 255 V HN 0.984 nan 8.190 nan 0.000 0.476 256 S N 5.225 120.870 115.700 -0.091 0.000 3.142 256 S HA 0.336 4.773 4.470 -0.055 0.000 0.223 256 S C -0.008 174.699 174.600 0.178 0.000 0.939 256 S CA -0.056 58.235 58.200 0.151 0.000 0.826 256 S CB 0.528 63.829 63.200 0.167 0.000 0.823 256 S HN 0.869 nan 8.310 nan 0.000 0.612 257 W N 0.016 121.243 121.300 -0.121 0.000 3.025 257 W HA 0.671 5.298 4.660 -0.056 0.000 0.343 257 W C -0.463 176.046 176.519 -0.017 0.000 1.246 257 W CA -0.615 56.658 57.345 -0.119 0.000 1.178 257 W CB 0.391 29.738 29.460 -0.188 0.000 1.463 257 W HN 0.481 nan 8.180 nan 0.000 0.578 258 G N 0.050 109.038 108.800 0.313 0.000 2.606 258 G HA2 0.453 4.380 3.960 -0.055 0.000 0.300 258 G HA3 0.453 4.380 3.960 -0.055 0.000 0.300 258 G C -2.134 172.954 174.900 0.314 0.000 1.360 258 G CA -0.814 44.417 45.100 0.218 0.000 0.783 258 G HN 0.592 nan 8.290 nan 0.000 0.484 259 E N 0.050 120.387 120.200 0.228 0.000 2.325 259 E HA 0.494 4.811 4.350 -0.055 0.000 0.248 259 E C 0.539 177.212 176.600 0.122 0.000 0.912 259 E CA 0.323 56.836 56.400 0.188 0.000 0.782 259 E CB 0.669 30.490 29.700 0.201 0.000 1.264 259 E HN 1.728 nan 8.360 nan 0.000 0.417 260 G N 2.202 111.068 108.800 0.109 0.000 2.598 260 G HA2 -0.264 3.663 3.960 -0.055 0.000 0.244 260 G HA3 -0.264 3.663 3.960 -0.055 0.000 0.244 260 G C -0.607 174.339 174.900 0.077 0.000 1.302 260 G CA -0.217 44.932 45.100 0.081 0.000 0.903 260 G HN 0.676 nan 8.290 nan 0.000 0.575 261 c N -0.852 117.784 118.600 0.059 0.000 2.516 261 c HA 0.654 5.191 4.570 -0.055 0.000 0.338 261 c C 0.337 174.453 174.090 0.043 0.000 1.132 261 c CA 0.769 57.131 56.329 0.056 0.000 1.310 261 c CB 1.010 43.556 42.510 0.062 0.000 1.898 261 c HN 1.463 nan 8.230 nan 0.000 0.452 262 D N 1.514 121.936 120.400 0.038 0.000 2.837 262 D HA -0.174 4.433 4.640 -0.055 0.000 0.230 262 D C 0.205 176.510 176.300 0.009 0.000 1.152 262 D CA 0.922 54.940 54.000 0.031 0.000 0.736 262 D CB -0.435 40.393 40.800 0.046 0.000 1.084 262 D HN 0.688 nan 8.370 nan 0.000 0.429 263 R N 0.730 121.226 120.500 -0.006 0.000 2.390 263 R HA 0.244 4.551 4.340 -0.055 0.000 0.291 263 R C -0.080 176.185 176.300 -0.058 0.000 1.070 263 R CA -0.674 55.417 56.100 -0.016 0.000 1.014 263 R CB 0.519 30.819 30.300 -0.001 0.000 1.007 263 R HN 0.158 nan 8.270 nan 0.000 0.466 264 D N 0.983 121.358 120.400 -0.041 0.000 2.493 264 D HA 0.068 4.675 4.640 -0.055 0.000 0.240 264 D C 1.370 177.618 176.300 -0.087 0.000 1.142 264 D CA 1.570 55.535 54.000 -0.057 0.000 0.872 264 D CB 0.771 41.560 40.800 -0.018 0.000 1.173 264 D HN 0.778 nan 8.370 nan 0.000 0.467 265 G N 1.580 110.286 108.800 -0.156 0.000 2.205 265 G HA2 -0.255 3.672 3.960 -0.055 0.000 0.261 265 G HA3 -0.255 3.672 3.960 -0.055 0.000 0.261 265 G C 0.400 175.153 174.900 -0.245 0.000 0.980 265 G CA 0.248 45.263 45.100 -0.142 0.000 0.632 265 G HN 0.427 nan 8.290 nan 0.000 0.533 266 K N -0.491 119.701 120.400 -0.346 0.000 2.185 266 K HA 0.797 5.084 4.320 -0.055 0.000 0.240 266 K C -0.697 175.533 176.600 -0.617 0.000 0.983 266 K CA -0.656 55.472 56.287 -0.265 0.000 0.873 266 K CB 1.404 33.880 32.500 -0.041 0.000 1.118 266 K HN 0.241 nan 8.250 nan 0.000 0.441 267 Y N -1.567 118.756 120.300 0.039 0.000 2.605 267 Y HA 0.464 4.980 4.550 -0.056 0.000 0.343 267 Y C 0.739 176.529 175.900 -0.183 0.000 1.036 267 Y CA -1.156 56.878 58.100 -0.110 0.000 1.065 267 Y CB 2.069 40.364 38.460 -0.274 0.000 1.288 267 Y HN 0.678 nan 8.280 nan 0.000 0.481 268 G N 0.788 109.543 108.800 -0.074 0.000 2.377 268 G HA2 0.525 4.452 3.960 -0.055 0.000 0.299 268 G HA3 0.525 4.452 3.960 -0.055 0.000 0.299 268 G C -1.614 172.886 174.900 -0.667 0.000 1.150 268 G CA -0.205 44.741 45.100 -0.256 0.000 0.847 268 G HN 0.310 nan 8.290 nan 0.000 0.501 269 F N 0.193 119.545 119.950 -0.997 0.000 2.480 269 F HA 0.574 5.068 4.527 -0.056 0.000 0.329 269 F C -0.506 174.553 175.800 -1.234 0.000 1.091 269 F CA -0.464 56.856 58.000 -1.133 0.000 0.972 269 F CB 2.189 40.065 39.000 -1.872 0.000 1.150 269 F HN 0.326 nan 8.300 nan 0.000 0.467 270 Y N -0.048 119.862 120.300 -0.649 0.000 2.462 270 Y HA 0.387 4.903 4.550 -0.057 0.000 0.346 270 Y C 0.151 175.777 175.900 -0.456 0.000 0.976 270 Y CA -1.355 56.345 58.100 -0.666 0.000 1.044 270 Y CB 1.763 39.442 38.460 -1.302 0.000 1.230 270 Y HN 0.416 nan 8.280 nan 0.000 0.455 271 T N 2.894 117.439 114.554 -0.015 0.000 2.853 271 T HA -0.059 4.258 4.350 -0.055 0.000 0.298 271 T C -0.195 174.633 174.700 0.213 0.000 0.978 271 T CA 0.058 62.230 62.100 0.119 0.000 1.152 271 T CB -0.226 68.734 68.868 0.152 0.000 0.914 271 T HN 0.452 nan 8.240 nan 0.000 0.539 272 H N 4.467 123.664 119.070 0.211 0.000 3.067 272 H HA 0.173 4.696 4.556 -0.055 0.000 0.265 272 H C 0.967 176.452 175.328 0.262 0.000 1.234 272 H CA -0.505 55.754 56.048 0.352 0.000 1.452 272 H CB 0.072 30.022 29.762 0.314 0.000 1.527 272 H HN 0.387 nan 8.280 nan 0.000 0.486 273 V N 6.074 126.248 119.914 0.434 0.000 2.343 273 V HA -0.276 3.811 4.120 -0.055 0.000 0.247 273 V C 2.203 178.510 176.094 0.356 0.000 1.051 273 V CA 1.840 64.350 62.300 0.349 0.000 1.036 273 V CB -0.870 31.133 31.823 0.301 0.000 0.654 273 V HN 0.624 nan 8.190 nan 0.000 0.451 274 F N 1.294 121.461 119.950 0.362 0.000 2.171 274 F HA -0.136 4.358 4.527 -0.056 0.000 0.300 274 F C 2.526 178.440 175.800 0.189 0.000 1.090 274 F CA 1.522 59.676 58.000 0.257 0.000 1.293 274 F CB -0.321 38.812 39.000 0.223 0.000 1.013 274 F HN -0.042 nan 8.300 nan 0.000 0.486 275 R N 0.431 120.891 120.500 -0.067 0.000 2.193 275 R HA -0.064 4.243 4.340 -0.055 0.000 0.229 275 R C 1.686 177.871 176.300 -0.191 0.000 1.110 275 R CA 1.169 57.084 56.100 -0.308 0.000 0.988 275 R CB -0.671 29.439 30.300 -0.317 0.000 0.871 275 R HN 0.396 nan 8.270 nan 0.000 0.458 276 L N -0.226 120.978 121.223 -0.031 0.000 2.728 276 L HA 0.175 4.482 4.340 -0.055 0.000 0.238 276 L C 2.019 178.983 176.870 0.158 0.000 1.143 276 L CA -0.085 54.821 54.840 0.110 0.000 0.937 276 L CB 0.100 42.272 42.059 0.188 0.000 1.225 276 L HN -0.056 nan 8.230 nan 0.000 0.507 277 K N 0.975 121.363 120.400 -0.020 0.000 2.147 277 K HA -0.145 4.142 4.320 -0.055 0.000 0.205 277 K C 1.839 178.434 176.600 -0.007 0.000 1.049 277 K CA 1.112 57.402 56.287 0.004 0.000 0.936 277 K CB 0.227 32.709 32.500 -0.031 0.000 0.722 277 K HN 0.251 nan 8.250 nan 0.000 0.446 278 K N -0.458 119.925 120.400 -0.029 0.000 2.063 278 K HA -0.211 4.076 4.320 -0.055 0.000 0.208 278 K C 1.830 178.449 176.600 0.032 0.000 1.048 278 K CA 1.787 58.069 56.287 -0.008 0.000 0.928 278 K CB -0.296 32.200 32.500 -0.007 0.000 0.713 278 K HN 0.301 nan 8.250 nan 0.000 0.442 279 W N 1.938 123.212 121.300 -0.043 0.000 2.355 279 W HA -0.156 4.470 4.660 -0.057 0.000 0.309 279 W C 1.592 178.060 176.519 -0.085 0.000 1.206 279 W CA 1.302 58.610 57.345 -0.061 0.000 1.284 279 W CB -0.310 29.135 29.460 -0.025 0.000 1.145 279 W HN -0.073 nan 8.180 nan 0.000 0.502 280 I N 0.494 121.004 120.570 -0.100 0.000 2.151 280 I HA -0.380 3.757 4.170 -0.055 0.000 0.243 280 I C 2.537 178.356 176.117 -0.496 0.000 1.080 280 I CA 1.968 63.032 61.300 -0.392 0.000 1.339 280 I CB -0.838 37.123 38.000 -0.065 0.000 1.039 280 I HN 0.078 nan 8.210 nan 0.000 0.409 281 Q N 1.234 120.854 119.800 -0.300 0.000 2.079 281 Q HA -0.221 4.086 4.340 -0.055 0.000 0.200 281 Q C 2.098 177.891 176.000 -0.346 0.000 0.974 281 Q CA 1.722 57.356 55.803 -0.281 0.000 0.840 281 Q CB -0.237 28.407 28.738 -0.156 0.000 0.898 281 Q HN 0.327 nan 8.270 nan 0.000 0.430 282 K N -0.846 119.346 120.400 -0.347 0.000 2.032 282 K HA -0.137 4.150 4.320 -0.055 0.000 0.209 282 K C 1.816 178.122 176.600 -0.491 0.000 1.048 282 K CA 1.626 57.703 56.287 -0.351 0.000 0.927 282 K CB -0.120 32.219 32.500 -0.268 0.000 0.712 282 K HN 0.141 nan 8.250 nan 0.000 0.441 283 V N 1.493 120.991 119.914 -0.692 0.000 2.295 283 V HA -0.251 3.836 4.120 -0.055 0.000 0.246 283 V C 2.316 178.010 176.094 -0.666 0.000 1.049 283 V CA 1.815 63.687 62.300 -0.715 0.000 1.024 283 V CB -0.318 30.877 31.823 -1.047 0.000 0.648 283 V HN 0.327 nan 8.190 nan 0.000 0.447 284 I N -0.033 120.057 120.570 -0.800 0.000 2.315 284 I HA -0.195 3.942 4.170 -0.055 0.000 0.248 284 I C 2.235 178.128 176.117 -0.373 0.000 1.117 284 I CA 1.384 62.208 61.300 -0.794 0.000 1.404 284 I CB -0.425 37.038 38.000 -0.895 0.000 1.071 284 I HN 0.300 nan 8.210 nan 0.000 0.419 285 D N 0.303 120.494 120.400 -0.347 0.000 2.117 285 D HA -0.241 4.366 4.640 -0.055 0.000 0.197 285 D C 2.069 178.215 176.300 -0.257 0.000 0.987 285 D CA 1.190 55.046 54.000 -0.241 0.000 0.829 285 D CB -0.202 40.467 40.800 -0.219 0.000 0.961 285 D HN 0.392 nan 8.370 nan 0.000 0.460 286 Q N -1.139 118.408 119.800 -0.422 0.000 2.083 286 Q HA -0.086 4.221 4.340 -0.055 0.000 0.198 286 Q C 1.016 176.689 176.000 -0.545 0.000 0.969 286 Q CA 1.072 56.498 55.803 -0.629 0.000 0.838 286 Q CB 0.090 28.172 28.738 -1.093 0.000 0.900 286 Q HN 0.211 nan 8.270 nan 0.000 0.436 287 F N -0.978 118.956 119.950 -0.026 0.000 2.706 287 F HA 0.366 4.860 4.527 -0.055 0.000 0.308 287 F C 1.046 177.008 175.800 0.270 0.000 1.095 287 F CA 0.055 58.131 58.000 0.127 0.000 1.244 287 F CB 0.271 39.359 39.000 0.147 0.000 1.063 287 F HN -0.002 nan 8.300 nan 0.000 0.582 288 G N 0.000 109.026 108.800 0.377 0.000 5.446 288 G HA2 0.000 3.927 3.960 -0.055 0.000 0.244 288 G HA3 0.000 3.927 3.960 -0.055 0.000 0.244 288 G CA 0.000 45.337 45.100 0.395 0.000 0.502 288 G HN 0.000 nan 8.290 nan 0.000 0.925