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 3m9d_1_A DATA FIRST_RESID 52 DATA SEQUENCE SARDIHQLEA RIDSLAARNS KLMETLKEAR QQLLALREEV DRLGQPPSGY DATA SEQUENCE GVLLATHDDD TVDVFTSGRK MRLTCSPNID AASLKKGQTV RLNEALTVVE DATA SEQUENCE AGTFEAVGEI STLREILADG HRALVVGHAD EERVVWLADP LIAEDLPDGL DATA SEQUENCE PEALNDDTRP RKLRPGDSLL VDTKAGYAFE RIPLVP 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 52 S HA 0.000 nan 4.470 nan 0.000 0.327 52 S C 0.000 174.593 174.600 -0.012 0.000 1.055 52 S CA 0.000 58.198 58.200 -0.003 0.000 1.107 52 S CB 0.000 63.195 63.200 -0.008 0.000 0.593 53 A N 2.193 125.011 122.820 -0.004 0.000 1.898 53 A HA 0.097 4.417 4.320 -0.000 0.000 0.214 53 A C 1.951 179.540 177.584 0.008 0.000 1.183 53 A CA 1.201 53.220 52.037 -0.029 0.000 0.622 53 A CB -0.521 18.480 19.000 0.001 0.000 0.824 53 A HN 0.314 nan 8.150 nan 0.000 0.444 54 R N 0.495 121.047 120.500 0.088 0.000 2.159 54 R HA -0.264 4.076 4.340 -0.000 0.000 0.252 54 R C 1.406 177.755 176.300 0.081 0.000 1.144 54 R CA 2.557 58.730 56.100 0.122 0.000 0.961 54 R CB -0.911 29.432 30.300 0.071 0.000 0.877 54 R HN 0.509 nan 8.270 nan 0.000 0.444 55 D N -0.055 120.362 120.400 0.029 0.000 2.106 55 D HA -0.182 4.458 4.640 -0.000 0.000 0.191 55 D C 1.995 178.295 176.300 0.000 0.000 0.997 55 D CA 1.864 55.872 54.000 0.012 0.000 0.834 55 D CB -0.284 40.515 40.800 -0.002 0.000 0.956 55 D HN 0.282 nan 8.370 nan 0.000 0.448 56 I N 0.304 120.846 120.570 -0.046 0.000 2.142 56 I HA -0.256 3.914 4.170 -0.000 0.000 0.240 56 I C 2.318 178.411 176.117 -0.039 0.000 1.078 56 I CA 1.181 62.436 61.300 -0.074 0.000 1.343 56 I CB -0.443 37.469 38.000 -0.146 0.000 1.046 56 I HN 0.134 nan 8.210 nan 0.000 0.405 57 H N 0.450 119.520 119.070 -0.000 0.000 2.292 57 H HA -0.309 4.247 4.556 -0.000 0.000 0.292 57 H C 2.239 177.567 175.328 -0.000 0.000 1.100 57 H CA 2.203 58.251 56.048 -0.000 0.000 1.238 57 H CB -0.583 29.179 29.762 -0.000 0.000 1.355 57 H HN 0.462 nan 8.280 nan 0.000 0.484 58 Q N 0.140 120.024 119.800 0.139 0.000 2.152 58 Q HA -0.146 4.194 4.340 -0.000 0.000 0.206 58 Q C 2.462 178.491 176.000 0.050 0.000 0.985 58 Q CA 1.434 57.281 55.803 0.073 0.000 0.863 58 Q CB 0.011 28.779 28.738 0.050 0.000 0.904 58 Q HN 0.405 nan 8.270 nan 0.000 0.422 59 L N -0.317 120.930 121.223 0.040 0.000 2.034 59 L HA -0.114 4.226 4.340 -0.000 0.000 0.203 59 L C 2.296 179.185 176.870 0.030 0.000 1.074 59 L CA 1.159 56.014 54.840 0.025 0.000 0.748 59 L CB -0.490 41.576 42.059 0.011 0.000 0.905 59 L HN 0.178 nan 8.230 nan 0.000 0.439 60 E N 0.153 120.375 120.200 0.037 0.000 2.208 60 E HA -0.299 4.051 4.350 -0.000 0.000 0.202 60 E C 2.071 178.701 176.600 0.049 0.000 1.014 60 E CA 1.380 57.806 56.400 0.044 0.000 0.819 60 E CB -0.097 29.641 29.700 0.063 0.000 0.735 60 E HN 0.522 nan 8.360 nan 0.000 0.469 61 A N 0.242 123.097 122.820 0.058 0.000 2.030 61 A HA -0.012 4.308 4.320 -0.000 0.000 0.215 61 A C 1.950 179.548 177.584 0.024 0.000 1.164 61 A CA 0.394 52.455 52.037 0.040 0.000 0.697 61 A CB 0.007 19.029 19.000 0.037 0.000 0.827 61 A HN 0.025 nan 8.150 nan 0.000 0.457 62 R N -0.379 120.135 120.500 0.023 0.000 2.062 62 R HA 0.029 4.369 4.340 -0.000 0.000 0.229 62 R C 1.906 178.214 176.300 0.013 0.000 1.128 62 R CA 1.279 57.388 56.100 0.015 0.000 0.960 62 R CB -0.380 29.928 30.300 0.014 0.000 0.855 62 R HN 0.542 nan 8.270 nan 0.000 0.432 63 I N 1.260 121.839 120.570 0.014 0.000 2.052 63 I HA -0.348 3.822 4.170 -0.000 0.000 0.235 63 I C 1.632 177.756 176.117 0.011 0.000 1.046 63 I CA 1.568 62.875 61.300 0.012 0.000 1.308 63 I CB -0.410 37.597 38.000 0.012 0.000 1.031 63 I HN 0.134 nan 8.210 nan 0.000 0.395 64 D N -0.079 120.330 120.400 0.015 0.000 2.357 64 D HA -0.160 4.480 4.640 -0.000 0.000 0.216 64 D C 2.012 178.318 176.300 0.010 0.000 0.973 64 D CA 1.098 55.106 54.000 0.013 0.000 0.912 64 D CB -0.078 40.733 40.800 0.017 0.000 0.900 64 D HN 0.146 nan 8.370 nan 0.000 0.501 65 S N -1.306 114.400 115.700 0.009 0.000 2.539 65 S HA 0.212 4.682 4.470 -0.000 0.000 0.221 65 S C 1.551 176.154 174.600 0.005 0.000 0.987 65 S CA -0.308 57.896 58.200 0.007 0.000 0.929 65 S CB 0.375 63.579 63.200 0.006 0.000 0.832 65 S HN 0.089 nan 8.310 nan 0.000 0.492 66 L N 0.472 121.698 121.223 0.006 0.000 2.408 66 L HA 0.380 4.720 4.340 -0.000 0.000 0.215 66 L C 2.570 179.442 176.870 0.004 0.000 1.081 66 L CA 0.798 55.641 54.840 0.005 0.000 0.840 66 L CB -0.332 41.730 42.059 0.005 0.000 1.002 66 L HN 0.304 nan 8.230 nan 0.000 0.468 67 A N 0.421 123.244 122.820 0.005 0.000 1.883 67 A HA -0.171 4.149 4.320 -0.000 0.000 0.217 67 A C 2.378 179.964 177.584 0.004 0.000 1.186 67 A CA 1.967 54.006 52.037 0.004 0.000 0.624 67 A CB -0.630 18.374 19.000 0.005 0.000 0.822 67 A HN 0.355 nan 8.150 nan 0.000 0.444 68 A N -1.362 121.460 122.820 0.004 0.000 2.123 68 A HA 0.081 4.401 4.320 -0.000 0.000 0.214 68 A C 2.137 179.722 177.584 0.002 0.000 1.152 68 A CA 1.004 53.043 52.037 0.003 0.000 0.728 68 A CB -0.353 18.649 19.000 0.003 0.000 0.814 68 A HN 0.501 nan 8.150 nan 0.000 0.464 69 R N -0.046 120.455 120.500 0.003 0.000 2.090 69 R HA -0.138 4.202 4.340 -0.000 0.000 0.228 69 R C 2.044 178.345 176.300 0.002 0.000 1.110 69 R CA 1.419 57.521 56.100 0.002 0.000 0.973 69 R CB -0.309 29.992 30.300 0.002 0.000 0.869 69 R HN 0.644 nan 8.270 nan 0.000 0.440 70 N N -0.075 118.626 118.700 0.002 0.000 2.005 70 N HA -0.240 4.500 4.740 -0.000 0.000 0.199 70 N C 1.718 177.229 175.510 0.002 0.000 1.054 70 N CA 2.393 55.444 53.050 0.002 0.000 0.864 70 N CB -0.385 38.103 38.487 0.002 0.000 1.063 70 N HN 0.033 nan 8.380 nan 0.000 0.428 71 S N -0.272 115.429 115.700 0.002 0.000 2.387 71 S HA -0.215 4.255 4.470 -0.000 0.000 0.230 71 S C 1.844 176.444 174.600 0.001 0.000 1.035 71 S CA 1.611 59.812 58.200 0.002 0.000 1.014 71 S CB -0.429 62.772 63.200 0.002 0.000 0.836 71 S HN 0.415 nan 8.310 nan 0.000 0.466 72 K N 0.174 120.575 120.400 0.001 0.000 2.057 72 K HA -0.028 4.292 4.320 -0.000 0.000 0.207 72 K C 2.096 178.697 176.600 0.001 0.000 1.049 72 K CA 1.534 57.822 56.287 0.001 0.000 0.931 72 K CB -0.242 32.259 32.500 0.001 0.000 0.714 72 K HN 0.409 nan 8.250 nan 0.000 0.440 73 L N 0.387 121.610 121.223 0.001 0.000 2.093 73 L HA -0.178 4.162 4.340 -0.000 0.000 0.208 73 L C 2.571 179.441 176.870 0.001 0.000 1.085 73 L CA 0.418 55.258 54.840 0.001 0.000 0.755 73 L CB -0.383 41.676 42.059 0.001 0.000 0.904 73 L HN 0.268 nan 8.230 nan 0.000 0.435 74 M N 0.057 119.657 119.600 0.001 0.000 2.800 74 M HA -0.344 4.136 4.480 -0.000 0.000 0.271 74 M C 2.275 178.576 176.300 0.001 0.000 1.059 74 M CA 2.010 57.311 55.300 0.001 0.000 1.071 74 M CB -1.170 31.431 32.600 0.001 0.000 1.227 74 M HN 0.284 nan 8.290 nan 0.000 0.505 75 E N -0.374 119.826 120.200 0.001 0.000 2.070 75 E HA -0.209 4.141 4.350 -0.000 0.000 0.197 75 E C 1.571 178.171 176.600 0.000 0.000 1.004 75 E CA 2.290 58.691 56.400 0.001 0.000 0.805 75 E CB -0.042 29.659 29.700 0.001 0.000 0.744 75 E HN 0.700 nan 8.360 nan 0.000 0.451 76 T N -0.433 114.121 114.554 0.000 0.000 3.098 76 T HA -0.068 4.282 4.350 -0.000 0.000 0.266 76 T C 1.687 176.387 174.700 0.000 0.000 1.145 76 T CA 0.416 62.516 62.100 0.000 0.000 1.092 76 T CB 0.194 69.062 68.868 0.000 0.000 0.908 76 T HN 0.115 nan 8.240 nan 0.000 0.526 77 L N 0.134 121.358 121.223 0.000 0.000 2.357 77 L HA 0.369 4.709 4.340 -0.000 0.000 0.211 77 L C 2.206 179.076 176.870 0.000 0.000 1.075 77 L CA 1.132 55.972 54.840 0.000 0.000 0.830 77 L CB -0.578 41.482 42.059 0.000 0.000 0.996 77 L HN 0.217 nan 8.230 nan 0.000 0.467 78 K N 0.503 120.904 120.400 0.000 0.000 1.991 78 K HA -0.264 4.056 4.320 -0.000 0.000 0.212 78 K C 1.779 178.379 176.600 0.000 0.000 1.049 78 K CA 1.769 58.056 56.287 0.000 0.000 0.932 78 K CB -0.272 32.228 32.500 0.000 0.000 0.717 78 K HN 0.261 nan 8.250 nan 0.000 0.441 79 E N -0.155 120.045 120.200 0.000 0.000 2.393 79 E HA -0.186 4.164 4.350 -0.000 0.000 0.201 79 E C 1.010 177.610 176.600 0.000 0.000 1.025 79 E CA 0.970 57.370 56.400 0.000 0.000 0.856 79 E CB 0.001 29.701 29.700 0.000 0.000 0.771 79 E HN 0.458 nan 8.360 nan 0.000 0.526 80 A N -0.016 122.804 122.820 0.000 0.000 2.308 80 A HA 0.130 4.450 4.320 -0.000 0.000 0.217 80 A C 1.832 179.416 177.584 0.000 0.000 1.216 80 A CA -0.199 51.839 52.037 0.000 0.000 0.864 80 A CB 0.132 19.132 19.000 0.000 0.000 0.902 80 A HN 0.061 nan 8.150 nan 0.000 0.499 81 R N -0.269 120.231 120.500 0.000 0.000 2.090 81 R HA -0.058 4.282 4.340 -0.000 0.000 0.219 81 R C 2.352 178.652 176.300 0.000 0.000 1.100 81 R CA 1.089 57.189 56.100 0.000 0.000 0.991 81 R CB -0.220 30.080 30.300 0.000 0.000 0.893 81 R HN 0.781 nan 8.270 nan 0.000 0.443 82 Q N 0.880 120.681 119.800 0.000 0.000 2.368 82 Q HA -0.203 4.137 4.340 -0.000 0.000 0.210 82 Q C 1.277 177.277 176.000 0.000 0.000 0.982 82 Q CA 1.519 57.322 55.803 0.000 0.000 0.884 82 Q CB 0.111 28.849 28.738 0.000 0.000 0.933 82 Q HN 0.439 nan 8.270 nan 0.000 0.460 83 Q N -0.424 119.376 119.800 0.000 0.000 2.349 83 Q HA 0.138 4.478 4.340 -0.000 0.000 0.209 83 Q C 1.708 177.708 176.000 0.000 0.000 0.920 83 Q CA 0.118 55.921 55.803 0.000 0.000 0.901 83 Q CB 0.412 29.150 28.738 0.000 0.000 1.021 83 Q HN 0.304 nan 8.270 nan 0.000 0.519 84 L N 1.097 122.321 121.223 0.000 0.000 2.611 84 L HA 0.083 4.423 4.340 -0.000 0.000 0.229 84 L C 1.116 177.986 176.870 0.000 0.000 1.137 84 L CA 0.492 55.332 54.840 0.000 0.000 0.901 84 L CB 0.049 42.108 42.059 0.000 0.000 1.098 84 L HN 0.285 nan 8.230 nan 0.000 0.456 85 L N -0.821 120.402 121.223 0.000 0.000 2.453 85 L HA 0.174 4.514 4.340 -0.000 0.000 0.190 85 L C 2.484 179.354 176.870 0.000 0.000 1.093 85 L CA 1.205 56.045 54.840 0.000 0.000 0.834 85 L CB -0.899 41.160 42.059 0.000 0.000 1.090 85 L HN 0.175 nan 8.230 nan 0.000 0.489 86 A N -0.015 122.806 122.820 0.000 0.000 2.024 86 A HA -0.194 4.126 4.320 -0.000 0.000 0.220 86 A C 2.050 179.635 177.584 0.000 0.000 1.164 86 A CA 1.229 53.267 52.037 0.000 0.000 0.643 86 A CB -0.555 18.445 19.000 0.000 0.000 0.806 86 A HN 0.380 nan 8.150 nan 0.000 0.451 87 L N -0.620 120.603 121.223 0.000 0.000 2.179 87 L HA -0.030 4.310 4.340 -0.000 0.000 0.208 87 L C 2.352 179.222 176.870 0.000 0.000 1.096 87 L CA 1.933 56.773 54.840 0.000 0.000 0.779 87 L CB -0.799 41.260 42.059 0.000 0.000 0.922 87 L HN 0.576 nan 8.230 nan 0.000 0.443 88 R N 0.638 121.138 120.500 0.000 0.000 2.061 88 R HA -0.204 4.136 4.340 -0.000 0.000 0.230 88 R C 2.198 178.498 176.300 0.000 0.000 1.140 88 R CA 1.802 57.902 56.100 0.000 0.000 0.940 88 R CB -0.316 29.984 30.300 0.000 0.000 0.839 88 R HN 0.546 nan 8.270 nan 0.000 0.429 89 E N 0.412 120.613 120.200 0.001 0.000 2.331 89 E HA -0.216 4.134 4.350 -0.000 0.000 0.199 89 E C 0.917 177.517 176.600 0.001 0.000 1.008 89 E CA 1.344 57.744 56.400 0.001 0.000 0.843 89 E CB -0.073 29.628 29.700 0.001 0.000 0.761 89 E HN 0.544 nan 8.360 nan 0.000 0.507 90 E N 0.194 120.395 120.200 0.001 0.000 2.502 90 E HA -0.007 4.343 4.350 -0.000 0.000 0.194 90 E C 1.300 177.900 176.600 0.001 0.000 1.062 90 E CA 0.226 56.626 56.400 0.001 0.000 0.867 90 E CB 0.736 30.436 29.700 0.001 0.000 0.888 90 E HN 0.189 nan 8.360 nan 0.000 0.510 91 V N 0.523 120.437 119.914 0.001 0.000 3.635 91 V HA -0.047 4.073 4.120 -0.000 0.000 0.266 91 V C 1.323 177.418 176.094 0.001 0.000 1.316 91 V CA 0.524 62.824 62.300 0.001 0.000 1.060 91 V CB 0.440 32.264 31.823 0.001 0.000 0.820 91 V HN 0.103 nan 8.190 nan 0.000 0.447 92 D N 0.474 120.874 120.400 0.001 0.000 2.234 92 D HA -0.088 4.552 4.640 -0.000 0.000 0.205 92 D C 2.183 178.485 176.300 0.002 0.000 0.962 92 D CA 0.768 54.768 54.000 0.001 0.000 0.855 92 D CB 0.162 40.963 40.800 0.001 0.000 0.951 92 D HN 0.294 nan 8.370 nan 0.000 0.500 93 R N 0.547 121.048 120.500 0.002 0.000 2.119 93 R HA 0.052 4.392 4.340 -0.000 0.000 0.222 93 R C 1.856 178.158 176.300 0.004 0.000 1.088 93 R CA 0.343 56.445 56.100 0.003 0.000 0.984 93 R CB -0.017 30.285 30.300 0.003 0.000 0.884 93 R HN 0.125 nan 8.270 nan 0.000 0.447 94 L N 0.008 121.233 121.223 0.003 0.000 2.675 94 L HA 0.118 4.458 4.340 -0.000 0.000 0.239 94 L C 1.651 178.523 176.870 0.003 0.000 1.151 94 L CA 0.371 55.212 54.840 0.003 0.000 0.905 94 L CB 0.227 42.287 42.059 0.002 0.000 1.057 94 L HN 0.377 nan 8.230 nan 0.000 0.435 95 G N -0.341 108.460 108.800 0.003 0.000 2.727 95 G HA2 -0.025 3.935 3.960 -0.000 0.000 0.203 95 G HA3 -0.025 3.935 3.960 -0.000 0.000 0.203 95 G C 0.586 175.488 174.900 0.004 0.000 1.117 95 G CA -0.229 44.872 45.100 0.003 0.000 0.817 95 G HN 0.470 nan 8.290 nan 0.000 0.553 96 Q N 2.122 121.925 119.800 0.004 0.000 2.274 96 Q HA 0.330 4.670 4.340 -0.000 0.000 0.280 96 Q C -2.293 173.711 176.000 0.007 0.000 1.047 96 Q CA -1.402 54.404 55.803 0.005 0.000 0.907 96 Q CB 0.303 29.044 28.738 0.005 0.000 1.171 96 Q HN 0.095 nan 8.270 nan 0.000 0.381 97 P HA 0.116 nan 4.420 nan 0.000 0.271 97 P C -2.378 174.931 177.300 0.015 0.000 1.238 97 P CA -0.722 62.384 63.100 0.010 0.000 0.794 97 P CB -0.429 31.276 31.700 0.010 0.000 0.959 98 P HA 0.326 nan 4.420 nan 0.000 0.286 98 P C -0.972 176.352 177.300 0.039 0.000 1.292 98 P CA -0.619 62.496 63.100 0.025 0.000 0.842 98 P CB 0.773 32.484 31.700 0.018 0.000 1.207 99 S N -0.725 115.010 115.700 0.059 0.000 2.489 99 S HA 0.681 5.151 4.470 -0.000 0.000 0.291 99 S C 0.245 174.931 174.600 0.145 0.000 1.151 99 S CA -0.600 57.657 58.200 0.096 0.000 1.082 99 S CB 1.235 64.512 63.200 0.127 0.000 1.019 99 S HN 0.670 nan 8.310 nan 0.000 0.492 100 G N 1.078 109.964 108.800 0.142 0.000 2.371 100 G HA2 0.567 4.527 3.960 -0.000 0.000 0.326 100 G HA3 0.567 4.527 3.960 -0.000 0.000 0.326 100 G C -1.437 173.626 174.900 0.271 0.000 1.127 100 G CA -0.553 44.654 45.100 0.178 0.000 0.885 100 G HN 0.678 nan 8.290 nan 0.000 0.477 101 Y N 0.652 120.965 120.300 0.021 0.000 2.335 101 Y HA 0.549 5.099 4.550 -0.000 0.000 0.338 101 Y C 0.952 176.882 175.900 0.049 0.000 0.977 101 Y CA -0.538 57.578 58.100 0.027 0.000 1.114 101 Y CB 2.385 40.861 38.460 0.026 0.000 1.182 101 Y HN 0.750 nan 8.280 nan 0.000 0.463 102 G N 1.595 110.471 108.800 0.126 0.000 3.013 102 G HA2 0.658 4.618 3.960 -0.000 0.000 0.278 102 G HA3 0.658 4.618 3.960 -0.000 0.000 0.278 102 G C -1.701 173.283 174.900 0.139 0.000 1.353 102 G CA -0.743 44.442 45.100 0.141 0.000 1.043 102 G HN 0.381 nan 8.290 nan 0.000 0.523 103 V N 0.334 120.361 119.914 0.187 0.000 2.588 103 V HA 0.411 4.531 4.120 -0.000 0.000 0.304 103 V C -0.481 175.679 176.094 0.110 0.000 1.042 103 V CA -0.718 61.675 62.300 0.155 0.000 0.877 103 V CB 1.554 33.502 31.823 0.209 0.000 0.996 103 V HN 0.712 nan 8.190 nan 0.000 0.425 104 L N 4.424 125.633 121.223 -0.024 0.000 2.380 104 L HA 0.405 4.745 4.340 -0.000 0.000 0.273 104 L C 0.205 177.002 176.870 -0.121 0.000 1.138 104 L CA 0.695 55.490 54.840 -0.076 0.000 0.832 104 L CB 0.864 42.834 42.059 -0.148 0.000 1.124 104 L HN 0.565 nan 8.230 nan 0.000 0.454 105 L N 4.539 125.755 121.223 -0.012 0.000 2.428 105 L HA 0.613 4.953 4.340 -0.000 0.000 0.190 105 L C 0.640 177.416 176.870 -0.157 0.000 1.255 105 L CA 1.263 56.117 54.840 0.024 0.000 0.848 105 L CB -0.742 41.348 42.059 0.052 0.000 1.088 105 L HN 0.791 nan 8.230 nan 0.000 0.500 106 A N -1.614 121.126 122.820 -0.133 0.000 2.387 106 A HA 0.687 5.007 4.320 -0.000 0.000 0.303 106 A C -0.801 176.762 177.584 -0.035 0.000 1.145 106 A CA -0.350 51.611 52.037 -0.126 0.000 0.801 106 A CB 0.642 19.564 19.000 -0.129 0.000 1.342 106 A HN 0.246 nan 8.150 nan 0.000 0.440 107 T N 0.383 114.910 114.554 -0.045 0.000 2.845 107 T HA 0.501 4.851 4.350 -0.000 0.000 0.288 107 T C -0.085 174.603 174.700 -0.019 0.000 0.980 107 T CA -0.200 61.892 62.100 -0.013 0.000 1.071 107 T CB 0.525 69.375 68.868 -0.030 0.000 0.941 107 T HN 0.563 nan 8.240 nan 0.000 0.487 108 H N 1.216 120.283 119.070 -0.005 0.000 2.570 108 H HA 0.185 4.741 4.556 -0.000 0.000 0.342 108 H C 0.642 175.971 175.328 0.003 0.000 1.245 108 H CA -0.399 55.653 56.048 0.005 0.000 1.318 108 H CB 1.732 31.500 29.762 0.010 0.000 1.694 108 H HN 0.816 nan 8.280 nan 0.000 0.592 109 D N -0.257 120.208 120.400 0.108 0.000 2.123 109 D HA -0.123 4.517 4.640 -0.000 0.000 0.200 109 D C 0.092 176.428 176.300 0.060 0.000 0.976 109 D CA 0.734 54.769 54.000 0.058 0.000 0.831 109 D CB 0.065 40.892 40.800 0.046 0.000 0.974 109 D HN 0.424 nan 8.370 nan 0.000 0.469 110 D N 0.483 120.930 120.400 0.078 0.000 2.058 110 D HA 0.009 4.649 4.640 -0.000 0.000 0.258 110 D C 0.185 176.507 176.300 0.036 0.000 1.192 110 D CA 0.204 54.232 54.000 0.046 0.000 0.967 110 D CB -0.043 40.779 40.800 0.037 0.000 1.217 110 D HN -0.082 nan 8.370 nan 0.000 0.515 111 D N -0.680 119.733 120.400 0.022 0.000 2.881 111 D HA 0.139 4.779 4.640 -0.000 0.000 0.240 111 D C -0.477 175.831 176.300 0.014 0.000 1.249 111 D CA 0.018 54.026 54.000 0.014 0.000 0.839 111 D CB -0.631 40.172 40.800 0.005 0.000 1.042 111 D HN 0.237 nan 8.370 nan 0.000 0.475 112 T N -2.086 112.487 114.554 0.031 0.000 2.829 112 T HA 0.685 5.035 4.350 -0.000 0.000 0.280 112 T C -0.071 174.662 174.700 0.055 0.000 0.999 112 T CA -0.842 61.273 62.100 0.024 0.000 0.983 112 T CB 1.912 70.778 68.868 -0.005 0.000 0.968 112 T HN -0.109 nan 8.240 nan 0.000 0.446 113 V N -0.736 119.197 119.914 0.031 0.000 2.971 113 V HA 0.649 4.769 4.120 -0.000 0.000 0.309 113 V C -1.382 174.734 176.094 0.037 0.000 1.130 113 V CA -1.196 61.130 62.300 0.044 0.000 0.964 113 V CB 2.043 33.876 31.823 0.018 0.000 1.029 113 V HN 0.804 nan 8.190 nan 0.000 0.427 114 D N 2.658 123.093 120.400 0.059 0.000 2.313 114 D HA 0.617 5.257 4.640 -0.000 0.000 0.239 114 D C -0.003 176.335 176.300 0.064 0.000 1.142 114 D CA 0.245 54.284 54.000 0.065 0.000 0.847 114 D CB 1.572 42.429 40.800 0.095 0.000 1.082 114 D HN 0.953 nan 8.370 nan 0.000 0.480 115 V N -0.463 119.498 119.914 0.078 0.000 3.078 115 V HA 0.639 4.759 4.120 -0.000 0.000 0.311 115 V C -0.886 175.315 176.094 0.179 0.000 1.138 115 V CA -1.135 61.237 62.300 0.121 0.000 1.007 115 V CB 1.873 33.739 31.823 0.073 0.000 1.045 115 V HN 0.232 nan 8.190 nan 0.000 0.432 116 F N 1.041 121.028 119.950 0.061 0.000 2.422 116 F HA 0.826 5.353 4.527 -0.000 0.000 0.333 116 F C 0.598 176.437 175.800 0.064 0.000 1.095 116 F CA 0.761 58.806 58.000 0.075 0.000 1.038 116 F CB 2.156 41.221 39.000 0.107 0.000 1.156 116 F HN 1.060 nan 8.300 nan 0.000 0.483 117 T N 0.710 115.326 114.554 0.103 0.000 2.611 117 T HA 0.233 4.583 4.350 -0.000 0.000 0.269 117 T C -0.890 173.848 174.700 0.062 0.000 1.032 117 T CA -0.507 61.666 62.100 0.121 0.000 1.178 117 T CB 0.453 69.365 68.868 0.073 0.000 1.651 117 T HN 0.369 nan 8.240 nan 0.000 0.456 118 S N 1.500 117.226 115.700 0.043 0.000 3.631 118 S HA 0.241 4.711 4.470 -0.000 0.000 0.431 118 S C 1.556 176.139 174.600 -0.029 0.000 1.132 118 S CA 1.072 59.286 58.200 0.023 0.000 1.188 118 S CB -0.892 62.314 63.200 0.009 0.000 0.805 118 S HN 1.396 nan 8.310 nan 0.000 0.526 119 G N 4.353 113.155 108.800 0.003 0.000 4.293 119 G HA2 -0.426 3.534 3.960 -0.000 0.000 0.222 119 G HA3 -0.426 3.534 3.960 -0.000 0.000 0.222 119 G C 0.524 175.227 174.900 -0.328 0.000 1.452 119 G CA 1.061 46.130 45.100 -0.051 0.000 1.312 119 G HN 0.839 nan 8.290 nan 0.000 0.709 120 R N 0.759 121.028 120.500 -0.385 0.000 2.596 120 R HA 0.745 5.085 4.340 -0.000 0.000 0.216 120 R C 0.070 175.912 176.300 -0.763 0.000 1.348 120 R CA -0.130 55.668 56.100 -0.504 0.000 1.009 120 R CB 0.495 30.657 30.300 -0.229 0.000 1.947 120 R HN 0.389 nan 8.270 nan 0.000 0.526 121 K N 0.773 120.934 120.400 -0.399 0.000 2.579 121 K HA 0.365 4.685 4.320 -0.000 0.000 0.250 121 K C -1.436 175.109 176.600 -0.092 0.000 0.952 121 K CA -0.433 55.717 56.287 -0.229 0.000 0.857 121 K CB 1.129 33.579 32.500 -0.082 0.000 1.123 121 K HN 0.647 nan 8.250 nan 0.000 0.433 122 M N 2.109 121.678 119.600 -0.052 0.000 2.501 122 M HA 0.532 5.012 4.480 -0.000 0.000 0.293 122 M C -0.637 175.661 176.300 -0.005 0.000 1.192 122 M CA -1.012 54.271 55.300 -0.028 0.000 0.886 122 M CB 2.396 34.973 32.600 -0.039 0.000 1.710 122 M HN 0.242 nan 8.290 nan 0.000 0.457 123 R N 2.607 123.099 120.500 -0.013 0.000 2.349 123 R HA 0.865 5.205 4.340 -0.000 0.000 0.299 123 R C -1.064 175.225 176.300 -0.018 0.000 1.027 123 R CA -0.511 55.579 56.100 -0.016 0.000 0.958 123 R CB 1.173 31.446 30.300 -0.045 0.000 1.047 123 R HN 0.846 nan 8.270 nan 0.000 0.468 124 L N -1.462 119.753 121.223 -0.012 0.000 2.720 124 L HA 0.618 4.958 4.340 -0.000 0.000 0.261 124 L C -0.404 176.460 176.870 -0.010 0.000 1.046 124 L CA -1.180 53.653 54.840 -0.012 0.000 0.886 124 L CB 1.948 44.002 42.059 -0.009 0.000 1.493 124 L HN 0.566 nan 8.230 nan 0.000 0.407 125 T N -1.860 112.688 114.554 -0.010 0.000 2.828 125 T HA 0.482 4.832 4.350 -0.000 0.000 0.290 125 T C -0.016 174.678 174.700 -0.010 0.000 1.019 125 T CA -0.418 61.676 62.100 -0.009 0.000 1.031 125 T CB 1.196 70.059 68.868 -0.008 0.000 1.001 125 T HN 0.651 nan 8.240 nan 0.000 0.531 126 C N 1.650 120.944 119.300 -0.010 0.000 2.376 126 C HA 0.687 5.147 4.460 -0.000 0.000 0.335 126 C C 1.075 176.057 174.990 -0.014 0.000 1.229 126 C CA -0.564 58.445 59.018 -0.015 0.000 1.867 126 C CB 1.145 28.876 27.740 -0.015 0.000 2.319 126 C HN 1.059 nan 8.230 nan 0.000 0.515 127 S N 3.341 119.030 115.700 -0.018 0.000 2.562 127 S HA 0.155 4.625 4.470 -0.000 0.000 0.281 127 S C -1.085 173.506 174.600 -0.015 0.000 1.333 127 S CA -0.671 57.520 58.200 -0.016 0.000 1.052 127 S CB 0.632 63.822 63.200 -0.018 0.000 0.884 127 S HN 0.622 nan 8.310 nan 0.000 0.506 128 P HA -0.282 nan 4.420 nan 0.000 0.214 128 P C 1.261 178.553 177.300 -0.014 0.000 1.099 128 P CA 1.837 64.930 63.100 -0.011 0.000 0.976 128 P CB -0.411 31.283 31.700 -0.009 0.000 0.774 129 N N 0.419 119.110 118.700 -0.016 0.000 2.586 129 N HA -0.136 4.604 4.740 -0.000 0.000 0.191 129 N C 0.482 175.978 175.510 -0.023 0.000 1.085 129 N CA 0.948 53.987 53.050 -0.018 0.000 0.921 129 N CB -1.030 37.447 38.487 -0.018 0.000 0.954 129 N HN 0.246 nan 8.380 nan 0.000 0.448 130 I N -1.694 118.861 120.570 -0.025 0.000 2.947 130 I HA 0.394 4.564 4.170 -0.000 0.000 0.314 130 I C -0.791 175.310 176.117 -0.026 0.000 1.028 130 I CA -1.619 59.663 61.300 -0.030 0.000 1.077 130 I CB 0.581 38.557 38.000 -0.039 0.000 1.274 130 I HN -0.246 nan 8.210 nan 0.000 0.485 131 D N 2.339 122.722 120.400 -0.030 0.000 2.325 131 D HA 0.473 5.113 4.640 -0.000 0.000 0.251 131 D C 0.997 177.284 176.300 -0.022 0.000 1.196 131 D CA -0.069 53.915 54.000 -0.026 0.000 0.866 131 D CB 1.381 42.163 40.800 -0.030 0.000 1.101 131 D HN 0.823 nan 8.370 nan 0.000 0.476 132 A N 3.506 126.316 122.820 -0.015 0.000 1.891 132 A HA -0.233 4.087 4.320 -0.000 0.000 0.221 132 A C 1.876 179.452 177.584 -0.012 0.000 1.394 132 A CA 2.531 54.562 52.037 -0.010 0.000 0.730 132 A CB -0.923 18.073 19.000 -0.006 0.000 0.845 132 A HN 0.689 nan 8.150 nan 0.000 0.471 133 A N -1.501 121.311 122.820 -0.012 0.000 2.469 133 A HA 0.446 4.766 4.320 -0.000 0.000 0.245 133 A C 1.203 178.777 177.584 -0.018 0.000 1.221 133 A CA 0.974 53.003 52.037 -0.013 0.000 0.946 133 A CB -0.110 18.886 19.000 -0.008 0.000 1.049 133 A HN 1.101 nan 8.150 nan 0.000 0.529 134 S N 1.119 116.807 115.700 -0.021 0.000 2.704 134 S HA 0.532 5.002 4.470 -0.000 0.000 0.241 134 S C -0.077 174.501 174.600 -0.036 0.000 1.264 134 S CA -0.541 57.645 58.200 -0.023 0.000 1.236 134 S CB -1.268 61.920 63.200 -0.020 0.000 0.928 134 S HN 0.622 nan 8.310 nan 0.000 0.492 135 L N -1.807 119.391 121.223 -0.043 0.000 2.409 135 L HA 0.814 5.154 4.340 -0.000 0.000 0.272 135 L C -0.974 175.858 176.870 -0.063 0.000 0.980 135 L CA -1.236 53.566 54.840 -0.064 0.000 0.826 135 L CB 1.372 43.387 42.059 -0.074 0.000 1.268 135 L HN -0.232 nan 8.230 nan 0.000 0.407 136 K N 2.151 122.513 120.400 -0.063 0.000 2.144 136 K HA 0.315 4.635 4.320 -0.000 0.000 0.270 136 K C -0.291 176.260 176.600 -0.082 0.000 1.005 136 K CA -0.450 55.817 56.287 -0.033 0.000 0.932 136 K CB 0.811 33.337 32.500 0.042 0.000 1.021 136 K HN 0.432 nan 8.250 nan 0.000 0.462 137 K N 1.860 122.207 120.400 -0.088 0.000 2.253 137 K HA 0.059 4.379 4.320 -0.000 0.000 0.273 137 K C -0.014 176.335 176.600 -0.419 0.000 1.118 137 K CA 0.690 56.868 56.287 -0.181 0.000 1.100 137 K CB -0.750 31.712 32.500 -0.062 0.000 0.932 137 K HN 0.851 nan 8.250 nan 0.000 0.433 138 G N 3.101 111.558 108.800 -0.572 0.000 2.788 138 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.249 138 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.249 138 G C -0.504 174.134 174.900 -0.435 0.000 1.008 138 G CA -0.298 44.284 45.100 -0.863 0.000 1.220 138 G HN 0.651 nan 8.290 nan 0.000 0.506 139 Q N -0.318 119.315 119.800 -0.279 0.000 2.544 139 Q HA 0.809 5.149 4.340 -0.000 0.000 0.291 139 Q C 0.076 175.966 176.000 -0.184 0.000 1.068 139 Q CA -0.960 54.688 55.803 -0.259 0.000 0.785 139 Q CB 1.023 29.480 28.738 -0.467 0.000 1.481 139 Q HN 0.311 nan 8.270 nan 0.000 0.430 140 T N 0.887 115.352 114.554 -0.149 0.000 2.940 140 T HA 0.374 4.724 4.350 -0.000 0.000 0.309 140 T C 0.236 174.824 174.700 -0.186 0.000 1.056 140 T CA -0.306 61.752 62.100 -0.071 0.000 1.137 140 T CB 0.631 69.493 68.868 -0.010 0.000 0.976 140 T HN 0.603 nan 8.240 nan 0.000 0.547 141 V N 1.116 120.922 119.914 -0.180 0.000 3.165 141 V HA 0.838 4.958 4.120 -0.000 0.000 0.309 141 V C -1.050 174.864 176.094 -0.300 0.000 1.267 141 V CA -1.462 60.700 62.300 -0.230 0.000 1.067 141 V CB 2.410 34.144 31.823 -0.148 0.000 1.082 141 V HN 0.866 nan 8.190 nan 0.000 0.451 142 R N 0.260 120.602 120.500 -0.264 0.000 2.807 142 R HA 0.895 5.235 4.340 -0.000 0.000 0.276 142 R C -1.813 174.423 176.300 -0.107 0.000 0.979 142 R CA -0.671 55.268 56.100 -0.267 0.000 0.928 142 R CB 2.053 32.156 30.300 -0.327 0.000 1.191 142 R HN 0.831 nan 8.270 nan 0.000 0.471 143 L N 1.659 122.858 121.223 -0.039 0.000 2.359 143 L HA 0.517 4.857 4.340 -0.000 0.000 0.256 143 L C -0.173 176.706 176.870 0.015 0.000 1.026 143 L CA -0.801 54.037 54.840 -0.005 0.000 0.828 143 L CB 1.989 44.059 42.059 0.019 0.000 1.406 143 L HN 0.781 nan 8.230 nan 0.000 0.413 144 N N -0.694 118.012 118.700 0.010 0.000 2.818 144 N HA 0.232 4.972 4.740 -0.000 0.000 0.312 144 N C 0.568 176.089 175.510 0.018 0.000 1.368 144 N CA -0.414 52.644 53.050 0.014 0.000 0.817 144 N CB -0.079 38.411 38.487 0.005 0.000 1.116 144 N HN 0.647 nan 8.380 nan 0.000 0.519 145 E N -0.204 120.004 120.200 0.013 0.000 1.987 145 E HA 0.077 4.427 4.350 -0.000 0.000 0.198 145 E C 0.740 177.345 176.600 0.008 0.000 0.968 145 E CA 0.758 57.165 56.400 0.011 0.000 0.867 145 E CB -0.579 29.126 29.700 0.008 0.000 0.819 145 E HN 0.617 nan 8.360 nan 0.000 0.516 146 A N 0.672 123.494 122.820 0.004 0.000 2.358 146 A HA 0.127 4.447 4.320 -0.000 0.000 0.232 146 A C 0.010 177.595 177.584 0.000 0.000 1.498 146 A CA 0.267 52.305 52.037 0.002 0.000 1.400 146 A CB -1.575 17.425 19.000 -0.001 0.000 0.852 146 A HN 0.513 nan 8.150 nan 0.000 0.605 147 L N -0.832 120.393 121.223 0.003 0.000 3.755 147 L HA -0.195 4.145 4.340 -0.000 0.000 0.587 147 L C -0.058 176.810 176.870 -0.002 0.000 1.235 147 L CA 0.641 55.482 54.840 0.003 0.000 0.876 147 L CB -2.274 39.785 42.059 0.001 0.000 1.431 147 L HN 0.455 nan 8.230 nan 0.000 0.840 148 T N -0.618 113.933 114.554 -0.004 0.000 2.906 148 T HA 0.710 5.060 4.350 -0.000 0.000 0.295 148 T C 0.209 174.900 174.700 -0.015 0.000 1.061 148 T CA -0.672 61.422 62.100 -0.009 0.000 1.000 148 T CB 2.519 71.382 68.868 -0.009 0.000 1.103 148 T HN 0.085 nan 8.240 nan 0.000 0.486 149 V N 2.045 121.946 119.914 -0.022 0.000 2.904 149 V HA 0.514 4.634 4.120 -0.000 0.000 0.305 149 V C 1.083 177.154 176.094 -0.039 0.000 1.067 149 V CA -0.357 61.922 62.300 -0.035 0.000 1.044 149 V CB 1.183 32.983 31.823 -0.039 0.000 1.050 149 V HN 0.910 nan 8.190 nan 0.000 0.475 150 V N -1.015 118.866 119.914 -0.055 0.000 3.157 150 V HA 0.460 4.580 4.120 -0.000 0.000 0.253 150 V C 0.098 176.151 176.094 -0.068 0.000 1.637 150 V CA 0.195 62.463 62.300 -0.052 0.000 1.058 150 V CB 0.098 31.896 31.823 -0.042 0.000 0.917 150 V HN 0.819 nan 8.190 nan 0.000 0.417 151 E N 0.436 120.577 120.200 -0.098 0.000 2.383 151 E HA 0.782 5.132 4.350 -0.000 0.000 0.275 151 E C -0.902 175.612 176.600 -0.144 0.000 0.918 151 E CA -0.153 56.179 56.400 -0.114 0.000 0.764 151 E CB 2.363 31.988 29.700 -0.125 0.000 1.252 151 E HN 0.581 nan 8.360 nan 0.000 0.449 152 A N 2.105 124.842 122.820 -0.137 0.000 2.292 152 A HA 0.751 5.071 4.320 -0.000 0.000 0.319 152 A C 0.133 177.601 177.584 -0.193 0.000 1.206 152 A CA 0.227 52.166 52.037 -0.164 0.000 0.835 152 A CB 1.178 20.095 19.000 -0.138 0.000 1.164 152 A HN 0.655 nan 8.150 nan 0.000 0.505 153 G N 0.457 109.108 108.800 -0.248 0.000 3.175 153 G HA2 0.624 4.584 3.960 -0.000 0.000 0.153 153 G HA3 0.624 4.584 3.960 -0.000 0.000 0.153 153 G C 0.209 174.893 174.900 -0.359 0.000 1.216 153 G CA 0.554 45.501 45.100 -0.254 0.000 0.943 153 G HN 0.765 nan 8.290 nan 0.000 0.611 154 T N -1.140 113.184 114.554 -0.383 0.000 2.101 154 T HA 0.490 4.840 4.350 -0.000 0.000 0.186 154 T C -1.083 173.123 174.700 -0.822 0.000 0.743 154 T CA -0.180 61.522 62.100 -0.664 0.000 1.232 154 T CB 0.584 69.291 68.868 -0.268 0.000 2.686 154 T HN 0.128 nan 8.240 nan 0.000 0.449 155 F N 1.787 121.759 119.950 0.037 0.000 2.710 155 F HA 0.424 4.951 4.527 -0.000 0.000 0.345 155 F C 0.111 176.066 175.800 0.259 0.000 1.362 155 F CA -1.513 56.553 58.000 0.110 0.000 1.175 155 F CB 0.195 39.203 39.000 0.014 0.000 1.561 155 F HN 0.515 nan 8.300 nan 0.000 0.593 156 E N 2.142 122.578 120.200 0.394 0.000 3.490 156 E HA 0.033 4.383 4.350 -0.000 0.000 0.232 156 E C 0.057 176.802 176.600 0.242 0.000 0.943 156 E CA 0.209 56.765 56.400 0.259 0.000 0.933 156 E CB 0.292 30.111 29.700 0.199 0.000 0.890 156 E HN 0.563 nan 8.360 nan 0.000 0.576 157 A N 5.014 127.937 122.820 0.173 0.000 3.079 157 A HA 0.443 4.763 4.320 -0.000 0.000 0.315 157 A C -1.006 176.608 177.584 0.050 0.000 1.334 157 A CA -0.401 51.718 52.037 0.137 0.000 1.048 157 A CB 0.085 19.176 19.000 0.151 0.000 1.156 157 A HN 0.458 nan 8.150 nan 0.000 0.523 158 V N -1.209 118.699 119.914 -0.009 0.000 2.719 158 V HA 0.885 5.005 4.120 -0.000 0.000 0.289 158 V C 0.001 176.051 176.094 -0.073 0.000 1.167 158 V CA 0.017 62.300 62.300 -0.028 0.000 0.929 158 V CB 0.609 32.425 31.823 -0.013 0.000 1.050 158 V HN 1.659 nan 8.190 nan 0.000 0.448 159 G N 2.808 111.569 108.800 -0.067 0.000 2.404 159 G HA2 0.355 4.315 3.960 -0.000 0.000 0.253 159 G HA3 0.355 4.315 3.960 -0.000 0.000 0.253 159 G C -1.284 173.579 174.900 -0.062 0.000 1.253 159 G CA -0.243 44.808 45.100 -0.083 0.000 0.917 159 G HN 0.924 nan 8.290 nan 0.000 0.480 160 E N -0.237 119.927 120.200 -0.060 0.000 2.383 160 E HA 0.413 4.763 4.350 -0.000 0.000 0.264 160 E C -0.487 176.106 176.600 -0.011 0.000 1.050 160 E CA -0.441 55.941 56.400 -0.031 0.000 0.896 160 E CB 0.537 30.235 29.700 -0.004 0.000 0.982 160 E HN 0.220 nan 8.360 nan 0.000 0.424 161 I N 2.783 123.356 120.570 0.004 0.000 2.404 161 I HA 0.246 4.416 4.170 -0.000 0.000 0.293 161 I C -0.245 175.894 176.117 0.037 0.000 0.992 161 I CA -0.354 60.956 61.300 0.018 0.000 1.149 161 I CB 1.295 39.302 38.000 0.012 0.000 1.315 161 I HN 0.406 nan 8.210 nan 0.000 0.446 162 S N 3.381 119.103 115.700 0.037 0.000 2.667 162 S HA 0.768 5.238 4.470 -0.000 0.000 0.292 162 S C -0.307 174.312 174.600 0.032 0.000 1.126 162 S CA -0.803 57.421 58.200 0.041 0.000 0.881 162 S CB 2.131 65.356 63.200 0.041 0.000 1.132 162 S HN 0.618 nan 8.310 nan 0.000 0.492 163 T N 0.451 115.021 114.554 0.027 0.000 2.925 163 T HA 0.654 5.004 4.350 -0.000 0.000 0.285 163 T C -0.795 173.916 174.700 0.018 0.000 1.021 163 T CA -0.710 61.402 62.100 0.021 0.000 1.042 163 T CB 0.999 69.877 68.868 0.016 0.000 1.037 163 T HN 0.372 nan 8.240 nan 0.000 0.481 164 L N 2.020 123.252 121.223 0.016 0.000 2.265 164 L HA 0.629 4.969 4.340 -0.000 0.000 0.289 164 L C 0.948 177.823 176.870 0.008 0.000 1.033 164 L CA -0.647 54.202 54.840 0.015 0.000 0.814 164 L CB 1.192 43.262 42.059 0.017 0.000 1.203 164 L HN 0.683 nan 8.230 nan 0.000 0.423 165 R N 3.293 123.796 120.500 0.005 0.000 2.046 165 R HA 0.240 4.580 4.340 -0.000 0.000 0.223 165 R C -0.278 176.021 176.300 -0.001 0.000 1.179 165 R CA 1.540 57.641 56.100 0.001 0.000 0.952 165 R CB 0.160 30.458 30.300 -0.003 0.000 0.843 165 R HN 0.805 nan 8.270 nan 0.000 0.439 166 E N -0.446 119.752 120.200 -0.003 0.000 2.390 166 E HA 0.305 4.655 4.350 -0.000 0.000 0.277 166 E C -0.859 175.739 176.600 -0.004 0.000 0.939 166 E CA -0.939 55.458 56.400 -0.005 0.000 0.769 166 E CB 1.464 31.159 29.700 -0.008 0.000 1.251 166 E HN 0.039 nan 8.360 nan 0.000 0.450 167 I N 0.697 121.264 120.570 -0.005 0.000 3.269 167 I HA 0.186 4.356 4.170 -0.000 0.000 0.287 167 I C 0.426 176.537 176.117 -0.011 0.000 1.152 167 I CA -0.593 60.704 61.300 -0.005 0.000 1.263 167 I CB -0.022 37.973 38.000 -0.008 0.000 1.439 167 I HN 0.449 nan 8.210 nan 0.000 0.637 168 L N 1.359 122.575 121.223 -0.012 0.000 2.352 168 L HA 0.454 4.794 4.340 -0.000 0.000 0.269 168 L C 1.453 178.312 176.870 -0.018 0.000 1.034 168 L CA -0.548 54.281 54.840 -0.020 0.000 0.806 168 L CB 1.649 43.690 42.059 -0.030 0.000 1.244 168 L HN 0.923 nan 8.230 nan 0.000 0.447 169 A N 1.997 124.805 122.820 -0.020 0.000 1.861 169 A HA -0.304 4.016 4.320 -0.000 0.000 0.248 169 A C 0.965 178.542 177.584 -0.011 0.000 2.075 169 A CA 2.522 54.550 52.037 -0.017 0.000 0.818 169 A CB -1.063 17.925 19.000 -0.019 0.000 0.844 169 A HN 0.883 nan 8.150 nan 0.000 0.498 170 D N -1.060 119.340 120.400 -0.001 0.000 3.168 170 D HA 0.352 4.992 4.640 -0.000 0.000 0.255 170 D C 0.923 177.220 176.300 -0.004 0.000 1.314 170 D CA 0.480 54.490 54.000 0.017 0.000 0.900 170 D CB -0.939 39.897 40.800 0.060 0.000 1.072 170 D HN 0.984 nan 8.370 nan 0.000 0.487 171 G N 1.293 110.065 108.800 -0.047 0.000 2.453 171 G HA2 -0.323 3.637 3.960 -0.000 0.000 0.313 171 G HA3 -0.323 3.637 3.960 -0.000 0.000 0.313 171 G C 0.667 175.447 174.900 -0.200 0.000 0.948 171 G CA 0.658 45.692 45.100 -0.110 0.000 0.846 171 G HN 0.591 nan 8.290 nan 0.000 0.512 172 H N -1.172 117.927 119.070 0.050 0.000 3.241 172 H HA 0.198 4.754 4.556 -0.000 0.000 0.260 172 H C 1.417 176.816 175.328 0.117 0.000 1.084 172 H CA 0.511 56.627 56.048 0.113 0.000 1.203 172 H CB 0.899 30.751 29.762 0.150 0.000 1.524 172 H HN 0.514 nan 8.280 nan 0.000 0.521 173 R N -0.003 120.573 120.500 0.127 0.000 2.771 173 R HA 0.754 5.094 4.340 -0.000 0.000 0.274 173 R C -1.141 175.167 176.300 0.013 0.000 0.987 173 R CA -0.845 55.274 56.100 0.032 0.000 0.908 173 R CB 2.815 33.041 30.300 -0.124 0.000 1.213 173 R HN 0.044 nan 8.270 nan 0.000 0.468 174 A N 1.618 124.442 122.820 0.006 0.000 2.539 174 A HA 0.589 4.909 4.320 -0.000 0.000 0.296 174 A C -1.636 175.943 177.584 -0.008 0.000 1.073 174 A CA -0.684 51.356 52.037 0.005 0.000 0.700 174 A CB 1.619 20.636 19.000 0.029 0.000 1.296 174 A HN 0.507 nan 8.150 nan 0.000 0.405 175 L N 2.024 123.241 121.223 -0.009 0.000 2.260 175 L HA 0.560 4.900 4.340 -0.000 0.000 0.289 175 L C -0.225 176.645 176.870 0.001 0.000 1.057 175 L CA 0.086 54.919 54.840 -0.011 0.000 0.811 175 L CB 1.188 43.239 42.059 -0.014 0.000 1.184 175 L HN 0.633 nan 8.230 nan 0.000 0.429 176 V N 3.143 123.060 119.914 0.005 0.000 2.715 176 V HA 0.756 4.876 4.120 -0.000 0.000 0.310 176 V C -0.218 175.879 176.094 0.005 0.000 1.054 176 V CA -1.042 61.265 62.300 0.011 0.000 0.928 176 V CB 1.632 33.469 31.823 0.023 0.000 1.007 176 V HN 0.482 nan 8.190 nan 0.000 0.437 177 V N 0.804 120.721 119.914 0.005 0.000 2.472 177 V HA 0.947 5.067 4.120 -0.000 0.000 0.290 177 V C 0.752 176.852 176.094 0.008 0.000 1.037 177 V CA 0.579 62.877 62.300 -0.002 0.000 0.908 177 V CB 0.590 32.409 31.823 -0.006 0.000 0.985 177 V HN 1.187 nan 8.190 nan 0.000 0.454 178 G N 2.878 111.676 108.800 -0.004 0.000 3.152 178 G HA2 0.235 4.195 3.960 -0.000 0.000 0.157 178 G HA3 0.235 4.195 3.960 -0.000 0.000 0.157 178 G C 0.640 175.573 174.900 0.055 0.000 1.786 178 G CA 0.634 45.752 45.100 0.030 0.000 1.055 178 G HN 1.155 nan 8.290 nan 0.000 0.528 179 H N -1.486 117.585 119.070 0.001 0.000 2.393 179 H HA 0.610 5.166 4.556 -0.000 0.000 0.301 179 H C 1.220 176.548 175.328 0.001 0.000 1.019 179 H CA 0.357 56.405 56.048 0.001 0.000 1.311 179 H CB -0.232 29.530 29.762 0.000 0.000 1.475 179 H HN 0.513 nan 8.280 nan 0.000 0.572 180 A N 1.770 124.189 122.820 -0.668 0.000 2.354 180 A HA 0.144 4.464 4.320 -0.000 0.000 0.281 180 A C -0.788 176.652 177.584 -0.239 0.000 1.174 180 A CA -0.489 51.337 52.037 -0.353 0.000 0.828 180 A CB -0.397 18.364 19.000 -0.399 0.000 1.099 180 A HN 0.494 nan 8.150 nan 0.000 0.516 181 D N 2.468 122.798 120.400 -0.117 0.000 2.950 181 D HA 0.092 4.732 4.640 -0.000 0.000 0.265 181 D C 0.348 176.597 176.300 -0.086 0.000 1.405 181 D CA 1.489 55.443 54.000 -0.077 0.000 0.998 181 D CB -0.124 40.649 40.800 -0.046 0.000 1.154 181 D HN 0.710 nan 8.370 nan 0.000 0.586 182 E N 0.647 120.796 120.200 -0.085 0.000 2.290 182 E HA 0.396 4.746 4.350 -0.000 0.000 0.274 182 E C -0.973 175.603 176.600 -0.040 0.000 0.889 182 E CA -1.024 55.337 56.400 -0.065 0.000 0.760 182 E CB 1.659 31.310 29.700 -0.081 0.000 1.206 182 E HN 0.100 nan 8.360 nan 0.000 0.419 183 E N 2.934 123.116 120.200 -0.029 0.000 2.167 183 E HA 0.330 4.680 4.350 -0.000 0.000 0.284 183 E C -0.577 176.012 176.600 -0.018 0.000 1.016 183 E CA -0.410 55.977 56.400 -0.021 0.000 0.817 183 E CB 1.425 31.113 29.700 -0.020 0.000 1.080 183 E HN 0.292 nan 8.360 nan 0.000 0.397 184 R N 1.552 122.044 120.500 -0.012 0.000 2.854 184 R HA 0.576 4.916 4.340 -0.000 0.000 0.271 184 R C -1.237 175.056 176.300 -0.012 0.000 0.994 184 R CA -0.908 55.188 56.100 -0.008 0.000 0.945 184 R CB 2.205 32.508 30.300 0.005 0.000 1.194 184 R HN 0.234 nan 8.270 nan 0.000 0.476 185 V N 3.238 123.139 119.914 -0.022 0.000 2.407 185 V HA 0.403 4.523 4.120 -0.000 0.000 0.291 185 V C -0.739 175.331 176.094 -0.041 0.000 1.018 185 V CA -0.500 61.773 62.300 -0.046 0.000 0.842 185 V CB 1.862 33.635 31.823 -0.083 0.000 0.996 185 V HN 0.456 nan 8.190 nan 0.000 0.426 186 V N 3.339 123.246 119.914 -0.012 0.000 2.864 186 V HA 0.659 4.779 4.120 -0.000 0.000 0.314 186 V C -0.729 175.407 176.094 0.070 0.000 1.073 186 V CA -1.057 61.275 62.300 0.053 0.000 0.956 186 V CB 1.830 33.709 31.823 0.094 0.000 1.023 186 V HN 0.845 nan 8.190 nan 0.000 0.435 187 W N 1.839 122.984 121.300 -0.259 0.000 2.298 187 W HA 0.828 5.488 4.660 0.000 0.000 0.358 187 W C -0.844 175.680 176.519 0.009 0.000 1.241 187 W CA -1.708 55.514 57.345 -0.205 0.000 1.385 187 W CB -0.267 28.982 29.460 -0.351 0.000 1.225 187 W HN 0.282 nan 8.180 nan 0.000 0.654 188 L N 2.032 123.503 121.223 0.413 0.000 2.329 188 L HA 0.705 5.045 4.340 -0.000 0.000 0.279 188 L C 0.493 177.557 176.870 0.324 0.000 1.014 188 L CA -1.016 54.021 54.840 0.329 0.000 0.814 188 L CB 0.908 43.077 42.059 0.182 0.000 1.257 188 L HN 0.586 nan 8.230 nan 0.000 0.424 189 A N 1.192 124.086 122.820 0.123 0.000 2.304 189 A HA 0.302 4.622 4.320 -0.000 0.000 0.271 189 A C 0.793 178.282 177.584 -0.158 0.000 1.091 189 A CA -0.386 51.554 52.037 -0.161 0.000 0.812 189 A CB 0.195 18.874 19.000 -0.536 0.000 1.056 189 A HN 0.847 nan 8.150 nan 0.000 0.489 190 D N 1.073 121.392 120.400 -0.135 0.000 2.321 190 D HA -0.151 4.489 4.640 -0.000 0.000 0.194 190 D C -1.142 175.084 176.300 -0.123 0.000 1.013 190 D CA 2.161 56.117 54.000 -0.074 0.000 0.863 190 D CB -1.699 39.087 40.800 -0.023 0.000 1.011 190 D HN 0.401 nan 8.370 nan 0.000 0.457 191 P HA -0.029 nan 4.420 nan 0.000 0.292 191 P C 0.266 177.478 177.300 -0.147 0.000 1.493 191 P CA 0.705 63.692 63.100 -0.187 0.000 0.786 191 P CB -0.638 30.883 31.700 -0.299 0.000 1.716 192 L N -1.914 119.251 121.223 -0.098 0.000 2.953 192 L HA 0.214 4.554 4.340 -0.000 0.000 0.258 192 L C 1.391 178.241 176.870 -0.035 0.000 1.100 192 L CA 0.147 54.954 54.840 -0.056 0.000 0.971 192 L CB 0.038 42.074 42.059 -0.038 0.000 1.474 192 L HN -0.047 nan 8.230 nan 0.000 0.540 193 I N -2.198 118.353 120.570 -0.031 0.000 4.081 193 I HA 0.480 4.650 4.170 -0.000 0.000 0.333 193 I C 0.971 177.072 176.117 -0.027 0.000 1.413 193 I CA -0.570 60.710 61.300 -0.033 0.000 1.110 193 I CB 0.104 38.075 38.000 -0.049 0.000 1.082 193 I HN -0.060 nan 8.210 nan 0.000 0.402 194 A N 1.769 124.576 122.820 -0.022 0.000 2.566 194 A HA 0.092 4.412 4.320 -0.000 0.000 0.245 194 A C 1.439 179.014 177.584 -0.014 0.000 1.056 194 A CA 0.087 52.116 52.037 -0.013 0.000 0.757 194 A CB 0.156 19.149 19.000 -0.012 0.000 0.979 194 A HN 0.429 nan 8.150 nan 0.000 0.508 195 E N 1.890 122.084 120.200 -0.011 0.000 2.070 195 E HA -0.194 4.156 4.350 -0.000 0.000 0.197 195 E C 0.654 177.248 176.600 -0.010 0.000 1.004 195 E CA 1.608 58.001 56.400 -0.011 0.000 0.805 195 E CB -0.290 29.406 29.700 -0.008 0.000 0.744 195 E HN 0.933 nan 8.360 nan 0.000 0.451 196 D N 0.897 121.293 120.400 -0.007 0.000 2.892 196 D HA -0.077 4.563 4.640 -0.000 0.000 0.229 196 D C 0.055 176.351 176.300 -0.007 0.000 1.124 196 D CA 0.326 54.323 54.000 -0.006 0.000 1.060 196 D CB -0.650 40.149 40.800 -0.003 0.000 1.182 196 D HN 0.087 nan 8.370 nan 0.000 0.439 197 L N 0.744 121.962 121.223 -0.009 0.000 2.349 197 L HA 0.342 4.682 4.340 -0.000 0.000 0.278 197 L C -2.299 174.566 176.870 -0.009 0.000 0.996 197 L CA -2.118 52.716 54.840 -0.010 0.000 0.825 197 L CB 2.254 44.305 42.059 -0.014 0.000 1.243 197 L HN -0.197 nan 8.230 nan 0.000 0.412 198 P HA 0.054 nan 4.420 nan 0.000 0.269 198 P C -0.474 176.822 177.300 -0.006 0.000 1.209 198 P CA -0.057 63.040 63.100 -0.005 0.000 0.776 198 P CB 0.797 32.495 31.700 -0.004 0.000 0.876 199 D N 0.709 121.106 120.400 -0.005 0.000 2.340 199 D HA 0.143 4.783 4.640 -0.000 0.000 0.220 199 D C 1.455 177.753 176.300 -0.004 0.000 1.039 199 D CA 0.859 54.856 54.000 -0.005 0.000 0.866 199 D CB -0.333 40.464 40.800 -0.005 0.000 0.913 199 D HN 0.598 nan 8.370 nan 0.000 0.523 200 G N 0.294 109.092 108.800 -0.003 0.000 2.166 200 G HA2 -0.358 3.602 3.960 -0.000 0.000 0.260 200 G HA3 -0.358 3.602 3.960 -0.000 0.000 0.260 200 G C 0.645 175.544 174.900 -0.001 0.000 0.986 200 G CA 0.485 45.584 45.100 -0.002 0.000 0.683 200 G HN 0.395 nan 8.290 nan 0.000 0.527 201 L N -2.333 118.889 121.223 -0.002 0.000 7.382 201 L HA -0.206 4.134 4.340 -0.000 0.000 0.055 201 L C -0.755 176.114 176.870 -0.001 0.000 1.434 201 L CA 1.722 56.561 54.840 -0.001 0.000 1.563 201 L CB -1.512 40.546 42.059 -0.001 0.000 2.813 201 L HN 0.403 nan 8.230 nan 0.000 1.135 202 P HA 0.243 nan 4.420 nan 0.000 0.328 202 P C -0.634 176.665 177.300 -0.000 0.000 1.305 202 P CA -0.230 62.869 63.100 -0.001 0.000 0.745 202 P CB 0.466 32.165 31.700 -0.001 0.000 1.462 203 E N -1.771 118.429 120.200 0.000 0.000 2.714 203 E HA 0.265 4.615 4.350 -0.000 0.000 0.219 203 E C 1.147 177.748 176.600 0.001 0.000 0.979 203 E CA -0.167 56.233 56.400 0.001 0.000 1.092 203 E CB 0.275 29.976 29.700 0.001 0.000 1.049 203 E HN 0.359 nan 8.360 nan 0.000 0.487 204 A N 0.637 123.457 122.820 0.001 0.000 1.969 204 A HA -0.010 4.310 4.320 -0.000 0.000 0.218 204 A C 0.981 178.565 177.584 0.001 0.000 1.169 204 A CA 0.590 52.628 52.037 0.001 0.000 0.635 204 A CB 0.188 19.188 19.000 0.000 0.000 0.810 204 A HN 0.145 nan 8.150 nan 0.000 0.445 205 L N 1.218 122.441 121.223 0.001 0.000 2.265 205 L HA 0.394 4.734 4.340 -0.000 0.000 0.289 205 L C -1.006 175.865 176.870 0.001 0.000 1.033 205 L CA -0.103 54.737 54.840 0.001 0.000 0.814 205 L CB 0.869 42.928 42.059 0.001 0.000 1.203 205 L HN 0.241 nan 8.230 nan 0.000 0.423 206 N N 2.946 121.647 118.700 0.002 0.000 2.319 206 N HA 0.492 5.232 4.740 -0.000 0.000 0.305 206 N C -1.193 174.319 175.510 0.002 0.000 1.103 206 N CA -0.187 52.864 53.050 0.002 0.000 0.815 206 N CB 1.746 40.235 38.487 0.002 0.000 1.288 206 N HN 0.437 nan 8.380 nan 0.000 0.493 207 D N 1.439 121.841 120.400 0.003 0.000 3.518 207 D HA -0.010 4.630 4.640 -0.000 0.000 0.118 207 D C -1.219 175.083 176.300 0.003 0.000 0.805 207 D CA -0.229 53.773 54.000 0.003 0.000 2.062 207 D CB -0.441 40.361 40.800 0.003 0.000 0.478 207 D HN 0.408 nan 8.370 nan 0.000 0.921 208 D N -0.070 120.332 120.400 0.004 0.000 2.363 208 D HA 0.025 4.665 4.640 -0.000 0.000 0.214 208 D C 2.068 178.371 176.300 0.004 0.000 1.093 208 D CA 0.862 54.864 54.000 0.004 0.000 0.837 208 D CB 0.262 41.064 40.800 0.003 0.000 0.948 208 D HN 0.518 nan 8.370 nan 0.000 0.507 209 T N -0.860 113.697 114.554 0.005 0.000 2.931 209 T HA -0.263 4.087 4.350 -0.000 0.000 0.267 209 T C 0.829 175.533 174.700 0.007 0.000 1.133 209 T CA 0.714 62.818 62.100 0.007 0.000 1.115 209 T CB -0.473 68.399 68.868 0.007 0.000 0.808 209 T HN 0.295 nan 8.240 nan 0.000 0.561 210 R N 0.547 121.050 120.500 0.005 0.000 2.637 210 R HA 0.656 4.996 4.340 -0.000 0.000 0.291 210 R C -2.960 173.342 176.300 0.002 0.000 0.963 210 R CA -2.700 53.403 56.100 0.004 0.000 0.901 210 R CB 0.330 30.633 30.300 0.004 0.000 1.160 210 R HN -0.004 nan 8.270 nan 0.000 0.457 211 P HA -0.139 nan 4.420 nan 0.000 0.274 211 P C -0.575 176.722 177.300 -0.005 0.000 1.224 211 P CA 0.246 63.344 63.100 -0.004 0.000 0.803 211 P CB 0.403 32.100 31.700 -0.005 0.000 0.876 212 R N -1.915 118.580 120.500 -0.009 0.000 3.400 212 R HA 0.397 4.737 4.340 -0.000 0.000 0.267 212 R C -1.376 174.917 176.300 -0.012 0.000 0.924 212 R CA -1.050 55.045 56.100 -0.009 0.000 0.787 212 R CB 0.428 30.725 30.300 -0.005 0.000 1.658 212 R HN 0.136 nan 8.270 nan 0.000 0.443 213 K N 1.122 121.516 120.400 -0.010 0.000 2.130 213 K HA 0.430 4.750 4.320 -0.000 0.000 0.268 213 K C -0.446 176.149 176.600 -0.009 0.000 0.983 213 K CA -0.752 55.528 56.287 -0.012 0.000 0.893 213 K CB 1.198 33.690 32.500 -0.012 0.000 1.066 213 K HN 0.442 nan 8.250 nan 0.000 0.450 214 L N 3.775 124.993 121.223 -0.008 0.000 2.404 214 L HA 0.350 4.690 4.340 -0.000 0.000 0.277 214 L C 0.208 177.077 176.870 -0.002 0.000 1.184 214 L CA -0.524 54.314 54.840 -0.003 0.000 1.013 214 L CB -0.473 41.586 42.059 0.000 0.000 1.318 214 L HN 0.386 nan 8.230 nan 0.000 0.435 215 R N 2.866 123.365 120.500 -0.002 0.000 2.638 215 R HA 0.091 4.431 4.340 -0.000 0.000 0.268 215 R C -2.138 174.163 176.300 0.001 0.000 1.006 215 R CA -1.027 55.072 56.100 -0.001 0.000 1.088 215 R CB 0.190 30.489 30.300 -0.001 0.000 0.950 215 R HN 0.324 nan 8.270 nan 0.000 0.419 216 P HA 0.134 nan 4.420 nan 0.000 0.275 216 P C -0.156 177.145 177.300 0.002 0.000 1.276 216 P CA 0.207 63.308 63.100 0.001 0.000 0.782 216 P CB 0.972 32.671 31.700 -0.001 0.000 0.851 217 G N 1.719 110.521 108.800 0.005 0.000 2.223 217 G HA2 -0.092 3.868 3.960 -0.000 0.000 0.200 217 G HA3 -0.092 3.868 3.960 -0.000 0.000 0.200 217 G C -0.616 174.288 174.900 0.007 0.000 1.061 217 G CA -0.608 44.495 45.100 0.005 0.000 0.790 217 G HN 0.393 nan 8.290 nan 0.000 0.498 218 D N 0.386 120.791 120.400 0.009 0.000 2.326 218 D HA 0.714 5.354 4.640 -0.000 0.000 0.248 218 D C 0.097 176.406 176.300 0.015 0.000 1.001 218 D CA -0.170 53.836 54.000 0.011 0.000 0.961 218 D CB 1.508 42.314 40.800 0.010 0.000 1.183 218 D HN 0.015 nan 8.370 nan 0.000 0.502 219 S N 0.464 116.173 115.700 0.016 0.000 2.422 219 S HA 0.582 5.052 4.470 -0.000 0.000 0.308 219 S C -0.136 174.478 174.600 0.023 0.000 1.097 219 S CA -0.756 57.456 58.200 0.020 0.000 1.099 219 S CB 0.034 63.245 63.200 0.017 0.000 0.976 219 S HN 0.314 nan 8.310 nan 0.000 0.471 220 L N 1.284 122.525 121.223 0.030 0.000 2.309 220 L HA 0.844 5.184 4.340 -0.000 0.000 0.261 220 L C -1.066 175.833 176.870 0.048 0.000 1.021 220 L CA -1.365 53.499 54.840 0.040 0.000 0.823 220 L CB 1.503 43.590 42.059 0.046 0.000 1.366 220 L HN 0.523 nan 8.230 nan 0.000 0.423 221 L N 2.597 123.859 121.223 0.064 0.000 2.333 221 L HA 0.839 5.179 4.340 -0.000 0.000 0.280 221 L C -0.972 175.927 176.870 0.049 0.000 1.004 221 L CA -0.588 54.280 54.840 0.047 0.000 0.820 221 L CB 1.747 43.835 42.059 0.047 0.000 1.247 221 L HN 0.671 nan 8.230 nan 0.000 0.416 222 V N 3.052 122.959 119.914 -0.011 0.000 2.876 222 V HA 0.568 4.688 4.120 -0.000 0.000 0.312 222 V C -1.443 174.576 176.094 -0.126 0.000 1.085 222 V CA -0.468 61.820 62.300 -0.020 0.000 0.945 222 V CB 2.189 34.033 31.823 0.036 0.000 1.017 222 V HN 0.818 nan 8.190 nan 0.000 0.428 223 D N 3.791 124.079 120.400 -0.187 0.000 2.540 223 D HA 0.256 4.896 4.640 -0.000 0.000 0.251 223 D C 1.572 177.802 176.300 -0.116 0.000 1.159 223 D CA 0.633 54.504 54.000 -0.214 0.000 0.974 223 D CB 1.215 41.787 40.800 -0.379 0.000 0.996 223 D HN 0.946 nan 8.370 nan 0.000 0.512 224 T N 0.132 114.655 114.554 -0.051 0.000 2.693 224 T HA -0.316 4.034 4.350 -0.000 0.000 0.263 224 T C 1.751 176.444 174.700 -0.012 0.000 1.046 224 T CA 1.023 63.119 62.100 -0.007 0.000 1.160 224 T CB 0.007 68.890 68.868 0.024 0.000 0.853 224 T HN 0.211 nan 8.240 nan 0.000 0.462 225 K N 1.670 122.053 120.400 -0.029 0.000 2.057 225 K HA 0.120 4.440 4.320 -0.000 0.000 0.207 225 K C 2.833 179.337 176.600 -0.159 0.000 1.049 225 K CA 1.426 57.729 56.287 0.027 0.000 0.931 225 K CB -0.878 31.689 32.500 0.111 0.000 0.714 225 K HN 0.570 nan 8.250 nan 0.000 0.440 226 A N -0.004 122.503 122.820 -0.522 0.000 1.832 226 A HA 0.083 4.403 4.320 -0.000 0.000 0.214 226 A C 1.580 179.004 177.584 -0.267 0.000 1.200 226 A CA 2.213 53.645 52.037 -1.008 0.000 0.610 226 A CB -0.521 18.090 19.000 -0.648 0.000 0.842 226 A HN 0.418 nan 8.150 nan 0.000 0.444 227 G N -3.848 104.919 108.800 -0.055 0.000 2.148 227 G HA2 -0.029 3.931 3.960 -0.000 0.000 0.120 227 G HA3 -0.029 3.931 3.960 -0.000 0.000 0.120 227 G C -0.428 174.510 174.900 0.062 0.000 1.034 227 G CA -0.044 45.093 45.100 0.060 0.000 0.710 227 G HN 0.426 nan 8.290 nan 0.000 0.495 228 Y N 0.496 120.910 120.300 0.190 0.000 2.442 228 Y HA 0.678 5.228 4.550 -0.000 0.000 0.344 228 Y C 0.307 176.437 175.900 0.384 0.000 0.976 228 Y CA -0.419 57.857 58.100 0.295 0.000 1.040 228 Y CB 2.332 40.995 38.460 0.339 0.000 1.228 228 Y HN 0.474 nan 8.280 nan 0.000 0.451 229 A N 4.270 127.385 122.820 0.492 0.000 2.279 229 A HA 0.383 4.703 4.320 -0.000 0.000 0.306 229 A C -0.088 177.715 177.584 0.366 0.000 1.300 229 A CA -0.248 52.007 52.037 0.363 0.000 0.925 229 A CB -0.361 18.759 19.000 0.199 0.000 1.152 229 A HN 0.960 nan 8.150 nan 0.000 0.544 230 F N 1.032 120.987 119.950 0.008 0.000 2.569 230 F HA 0.143 4.670 4.527 -0.000 0.000 0.295 230 F C 1.331 177.039 175.800 -0.154 0.000 1.115 230 F CA 1.024 58.982 58.000 -0.069 0.000 1.450 230 F CB 0.471 39.479 39.000 0.013 0.000 1.107 230 F HN 0.830 nan 8.300 nan 0.000 0.563 231 E N -1.548 118.694 120.200 0.071 0.000 2.271 231 E HA 0.199 4.549 4.350 -0.000 0.000 0.262 231 E C -1.112 175.497 176.600 0.015 0.000 1.352 231 E CA -1.008 55.385 56.400 -0.011 0.000 0.906 231 E CB 0.953 30.646 29.700 -0.011 0.000 1.492 231 E HN -0.100 nan 8.360 nan 0.000 0.429 232 R N 0.067 120.567 120.500 0.000 0.000 2.541 232 R HA 0.692 5.032 4.340 -0.000 0.000 0.254 232 R C -0.477 175.833 176.300 0.016 0.000 1.130 232 R CA -0.470 55.635 56.100 0.008 0.000 1.152 232 R CB 0.666 30.965 30.300 -0.001 0.000 1.222 232 R HN 0.489 nan 8.270 nan 0.000 0.579 233 I N 1.206 121.785 120.570 0.015 0.000 2.763 233 I HA 0.196 4.366 4.170 -0.000 0.000 0.292 233 I C -2.523 173.601 176.117 0.012 0.000 1.610 233 I CA -1.574 59.736 61.300 0.016 0.000 1.002 233 I CB 1.890 39.901 38.000 0.018 0.000 1.416 233 I HN 0.661 nan 8.210 nan 0.000 0.479 234 P HA 0.359 nan 4.420 nan 0.000 0.278 234 P C -1.040 176.266 177.300 0.009 0.000 1.266 234 P CA -0.604 62.502 63.100 0.009 0.000 0.807 234 P CB 1.780 33.486 31.700 0.008 0.000 1.094 235 L N 1.923 123.151 121.223 0.008 0.000 2.384 235 L HA 0.258 4.598 4.340 -0.000 0.000 0.261 235 L C -0.566 176.308 176.870 0.006 0.000 1.024 235 L CA -0.749 54.096 54.840 0.007 0.000 0.899 235 L CB 0.805 42.868 42.059 0.008 0.000 1.243 235 L HN 0.028 nan 8.230 nan 0.000 0.449 236 V N 4.929 124.847 119.914 0.006 0.000 3.376 236 V HA 0.240 4.360 4.120 -0.000 0.000 0.303 236 V C -1.084 175.012 176.094 0.005 0.000 1.100 236 V CA -0.999 61.304 62.300 0.005 0.000 1.126 236 V CB -0.874 30.953 31.823 0.005 0.000 1.085 236 V HN 0.749 nan 8.190 nan 0.000 0.480 237 P HA 0.000 nan 4.420 nan 0.000 0.216 237 P CA 0.000 63.102 63.100 0.004 0.000 0.800 237 P CB 0.000 31.702 31.700 0.003 0.000 0.726