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 2hak_1_C DATA FIRST_RESID 46 DATA SEQUENCE EQPHIGNYRL QKTIGKGNFA KVKLARHVLT GREVAVKIID KTQLNPTSLQ DATA SEQUENCE KLFREVRIMK ILNHPNIVKL FEVIETEKTL YLVMEYASGG EVFDYLVAHG DATA SEQUENCE RMKEKEARAK FRQIVSAVQY CHQKYIVHRD LKAENLLLDG DMNIKIADFG DATA SEQUENCE FSNEFTVGXX XXXXXXXPPY AAPELFQGKK YDGPEVDVWS LGVILYTLVS DATA SEQUENCE GSLPFDGQNL KELRERVLRG KYRIPFYMST DCENLLKKLL VLNPIKRGSL DATA SEQUENCE EQIMKDRWMN VGHEEEELKP YTEPDPDFND TKRIDIMVTM GFARDEINDA DATA SEQUENCE LINQKYDEVM ATYILLGRK 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 46 E HA 0.000 nan 4.350 nan 0.000 0.291 46 E C 0.000 176.648 176.600 0.081 0.000 1.382 46 E CA 0.000 56.436 56.400 0.060 0.000 0.976 46 E CB 0.000 29.725 29.700 0.041 0.000 0.812 47 Q N 1.294 121.148 119.800 0.090 0.000 2.173 47 Q HA 0.639 4.979 4.340 -0.000 0.000 0.186 47 Q C -2.109 173.983 176.000 0.153 0.000 1.018 47 Q CA -1.234 54.618 55.803 0.082 0.000 1.064 47 Q CB 0.269 29.027 28.738 0.034 0.000 1.130 47 Q HN 0.484 nan 8.270 nan 0.000 0.553 48 P HA 0.177 nan 4.420 nan 0.000 0.274 48 P C -1.109 176.307 177.300 0.193 0.000 1.256 48 P CA -0.078 63.120 63.100 0.163 0.000 0.795 48 P CB 0.605 32.364 31.700 0.099 0.000 1.038 49 H N -0.737 118.344 119.070 0.018 0.000 2.768 49 H HA 0.547 5.103 4.556 -0.000 0.000 0.371 49 H C -0.674 174.645 175.328 -0.014 0.000 1.151 49 H CA -0.578 55.480 56.048 0.016 0.000 1.165 49 H CB 1.507 31.271 29.762 0.005 0.000 1.722 49 H HN 0.239 nan 8.280 nan 0.000 0.543 50 I N 2.443 123.048 120.570 0.059 0.000 2.418 50 I HA 0.382 4.552 4.170 -0.000 0.000 0.287 50 I C 1.006 177.152 176.117 0.048 0.000 1.008 50 I CA 0.500 61.750 61.300 -0.083 0.000 1.104 50 I CB 0.592 38.282 38.000 -0.516 0.000 1.264 50 I HN 0.876 nan 8.210 nan 0.000 0.438 51 G N 7.742 116.566 108.800 0.039 0.000 2.684 51 G HA2 -0.397 3.563 3.960 -0.000 0.000 0.332 51 G HA3 -0.397 3.563 3.960 -0.000 0.000 0.332 51 G C 0.631 175.595 174.900 0.107 0.000 1.306 51 G CA 0.975 46.134 45.100 0.099 0.000 1.002 51 G HN 0.754 nan 8.290 nan 0.000 0.545 52 N N 0.386 119.122 118.700 0.060 0.000 2.421 52 N HA 0.300 5.040 4.740 -0.000 0.000 0.201 52 N C -0.725 174.532 175.510 -0.421 0.000 1.198 52 N CA 0.004 52.941 53.050 -0.189 0.000 0.838 52 N CB 0.058 38.382 38.487 -0.271 0.000 1.011 52 N HN 0.397 nan 8.380 nan 0.000 0.463 53 Y N 0.043 120.370 120.300 0.046 0.000 2.376 53 Y HA 0.353 4.903 4.550 -0.000 0.000 0.340 53 Y C 0.133 175.910 175.900 -0.205 0.000 0.965 53 Y CA -1.121 56.968 58.100 -0.018 0.000 1.078 53 Y CB 1.028 39.500 38.460 0.020 0.000 1.193 53 Y HN -0.183 nan 8.280 nan 0.000 0.452 54 R N 3.678 124.052 120.500 -0.210 0.000 2.265 54 R HA 0.491 4.831 4.340 -0.000 0.000 0.314 54 R C -1.106 175.087 176.300 -0.179 0.000 1.053 54 R CA -0.381 55.398 56.100 -0.535 0.000 0.931 54 R CB 0.467 30.505 30.300 -0.436 0.000 1.024 54 R HN 0.759 nan 8.270 nan 0.000 0.457 55 L N 4.149 125.286 121.223 -0.143 0.000 2.399 55 L HA 0.294 4.634 4.340 -0.000 0.000 0.266 55 L C 0.366 177.211 176.870 -0.041 0.000 1.114 55 L CA -0.234 54.577 54.840 -0.047 0.000 0.804 55 L CB 1.381 43.435 42.059 -0.008 0.000 1.146 55 L HN 0.688 nan 8.230 nan 0.000 0.451 56 Q N 0.697 120.480 119.800 -0.028 0.000 3.232 56 Q HA 0.379 4.719 4.340 -0.000 0.000 0.348 56 Q C -1.065 174.926 176.000 -0.016 0.000 0.877 56 Q CA -1.228 54.561 55.803 -0.023 0.000 0.835 56 Q CB 0.783 29.501 28.738 -0.033 0.000 1.450 56 Q HN 0.269 nan 8.270 nan 0.000 0.471 57 K N 1.814 122.206 120.400 -0.013 0.000 2.441 57 K HA -0.115 4.205 4.320 -0.000 0.000 0.256 57 K C -0.655 175.941 176.600 -0.008 0.000 1.051 57 K CA 0.604 56.887 56.287 -0.006 0.000 1.154 57 K CB -0.169 32.326 32.500 -0.008 0.000 0.768 57 K HN 0.400 nan 8.250 nan 0.000 0.482 58 T N 3.913 118.472 114.554 0.008 0.000 2.934 58 T HA 0.017 4.367 4.350 -0.000 0.000 0.306 58 T C 1.554 176.263 174.700 0.015 0.000 1.042 58 T CA 0.064 62.173 62.100 0.014 0.000 1.145 58 T CB 0.196 69.077 68.868 0.022 0.000 0.982 58 T HN 0.584 nan 8.240 nan 0.000 0.544 59 I N 0.127 120.708 120.570 0.018 0.000 4.139 59 I HA 0.550 4.720 4.170 -0.000 0.000 0.335 59 I C 0.733 176.877 176.117 0.046 0.000 1.327 59 I CA -0.299 61.022 61.300 0.036 0.000 1.112 59 I CB 0.345 38.373 38.000 0.048 0.000 1.058 59 I HN 0.652 nan 8.210 nan 0.000 0.396 60 G N 2.069 110.892 108.800 0.038 0.000 2.489 60 G HA2 0.464 4.424 3.960 -0.000 0.000 0.291 60 G HA3 0.464 4.424 3.960 -0.000 0.000 0.291 60 G C -1.865 173.053 174.900 0.031 0.000 1.487 60 G CA -0.846 44.275 45.100 0.035 0.000 0.795 60 G HN 0.326 nan 8.290 nan 0.000 0.513 61 K N -0.617 119.797 120.400 0.023 0.000 2.443 61 K HA 0.891 5.211 4.320 -0.000 0.000 0.251 61 K C 0.063 176.667 176.600 0.006 0.000 0.972 61 K CA -0.813 55.486 56.287 0.021 0.000 0.833 61 K CB 2.580 35.091 32.500 0.018 0.000 1.317 61 K HN 1.019 nan 8.250 nan 0.000 0.441 62 G N 0.235 109.037 108.800 0.002 0.000 3.251 62 G HA2 0.190 4.150 3.960 -0.000 0.000 0.248 62 G HA3 0.190 4.150 3.960 -0.000 0.000 0.248 62 G C -0.354 174.495 174.900 -0.085 0.000 1.320 62 G CA -0.942 44.132 45.100 -0.042 0.000 0.982 62 G HN 0.725 nan 8.290 nan 0.000 0.575 63 N N -1.119 117.452 118.700 -0.216 0.000 2.166 63 N HA -0.053 4.686 4.740 -0.000 0.000 0.186 63 N C 0.892 176.263 175.510 -0.232 0.000 1.019 63 N CA 1.274 54.080 53.050 -0.406 0.000 0.856 63 N CB -0.044 37.918 38.487 -0.874 0.000 0.993 63 N HN 0.244 nan 8.380 nan 0.000 0.426 64 F N -0.467 119.464 119.950 -0.031 0.000 2.688 64 F HA 0.549 5.076 4.527 -0.000 0.000 0.310 64 F C 0.181 176.023 175.800 0.070 0.000 1.098 64 F CA -0.718 57.286 58.000 0.007 0.000 1.228 64 F CB 0.385 39.356 39.000 -0.048 0.000 1.042 64 F HN -0.165 nan 8.300 nan 0.000 0.557 65 A N 0.710 123.653 122.820 0.204 0.000 2.604 65 A HA 0.711 5.031 4.320 -0.000 0.000 0.295 65 A C -0.983 176.649 177.584 0.079 0.000 1.067 65 A CA -0.795 51.327 52.037 0.142 0.000 0.683 65 A CB 1.903 21.013 19.000 0.184 0.000 1.281 65 A HN 0.125 nan 8.150 nan 0.000 0.407 66 K N -0.097 120.335 120.400 0.054 0.000 2.512 66 K HA 0.848 5.168 4.320 -0.000 0.000 0.263 66 K C -1.765 174.858 176.600 0.040 0.000 0.966 66 K CA -0.866 55.447 56.287 0.044 0.000 0.851 66 K CB 2.331 34.855 32.500 0.039 0.000 1.395 66 K HN 0.447 nan 8.250 nan 0.000 0.440 67 V N 1.794 121.730 119.914 0.038 0.000 2.483 67 V HA 0.366 4.486 4.120 -0.000 0.000 0.297 67 V C -1.043 175.064 176.094 0.021 0.000 1.027 67 V CA -0.763 61.556 62.300 0.033 0.000 0.855 67 V CB 1.711 33.559 31.823 0.042 0.000 0.995 67 V HN 0.682 nan 8.190 nan 0.000 0.424 68 K N 3.935 124.342 120.400 0.012 0.000 2.244 68 K HA 0.555 4.875 4.320 -0.000 0.000 0.260 68 K C -0.728 175.834 176.600 -0.063 0.000 0.951 68 K CA -0.949 55.332 56.287 -0.011 0.000 0.826 68 K CB 2.357 34.864 32.500 0.012 0.000 1.108 68 K HN 0.440 nan 8.250 nan 0.000 0.433 69 L N 2.480 123.630 121.223 -0.121 0.000 2.506 69 L HA 0.189 4.529 4.340 -0.000 0.000 0.281 69 L C -0.527 176.276 176.870 -0.112 0.000 1.228 69 L CA 1.087 55.791 54.840 -0.225 0.000 0.850 69 L CB 0.465 42.362 42.059 -0.271 0.000 1.110 69 L HN 0.862 nan 8.230 nan 0.000 0.496 70 A N 4.549 127.321 122.820 -0.081 0.000 2.608 70 A HA 0.755 5.075 4.320 -0.000 0.000 0.292 70 A C -1.207 176.428 177.584 0.085 0.000 1.066 70 A CA -0.820 51.224 52.037 0.012 0.000 0.676 70 A CB 1.130 20.158 19.000 0.047 0.000 1.277 70 A HN 0.647 nan 8.150 nan 0.000 0.413 71 R N 0.778 121.341 120.500 0.105 0.000 2.494 71 R HA 0.447 4.786 4.340 -0.000 0.000 0.305 71 R C -0.665 175.730 176.300 0.157 0.000 0.959 71 R CA -0.425 55.744 56.100 0.114 0.000 0.864 71 R CB 0.871 31.190 30.300 0.031 0.000 1.159 71 R HN 0.904 nan 8.270 nan 0.000 0.446 72 H N 5.141 124.231 119.070 0.034 0.000 2.742 72 H HA 0.077 4.633 4.556 -0.000 0.000 0.302 72 H C 1.039 176.265 175.328 -0.169 0.000 1.069 72 H CA -0.031 55.894 56.048 -0.204 0.000 1.446 72 H CB 1.415 31.079 29.762 -0.163 0.000 1.462 72 H HN 0.610 nan 8.280 nan 0.000 0.499 73 V N 4.564 124.177 119.914 -0.502 0.000 2.548 73 V HA -0.178 3.942 4.120 -0.000 0.000 0.249 73 V C 2.070 177.970 176.094 -0.323 0.000 1.055 73 V CA 1.061 63.184 62.300 -0.295 0.000 1.065 73 V CB -0.571 31.166 31.823 -0.144 0.000 0.681 73 V HN 0.704 nan 8.190 nan 0.000 0.462 74 L N 1.545 122.428 121.223 -0.568 0.000 2.093 74 L HA -0.056 4.284 4.340 -0.000 0.000 0.208 74 L C 2.721 179.498 176.870 -0.155 0.000 1.085 74 L CA 2.193 56.834 54.840 -0.333 0.000 0.755 74 L CB -1.237 40.645 42.059 -0.295 0.000 0.904 74 L HN 0.685 nan 8.230 nan 0.000 0.435 75 T N -5.237 109.261 114.554 -0.092 0.000 2.959 75 T HA 0.314 4.664 4.350 -0.000 0.000 0.254 75 T C 1.434 176.160 174.700 0.043 0.000 1.003 75 T CA 0.566 62.710 62.100 0.072 0.000 0.950 75 T CB 1.068 70.059 68.868 0.204 0.000 1.090 75 T HN 0.406 nan 8.240 nan 0.000 0.503 76 G N 1.705 110.520 108.800 0.025 0.000 2.179 76 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.260 76 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.260 76 G C 0.150 175.083 174.900 0.056 0.000 0.977 76 G CA -0.072 45.044 45.100 0.027 0.000 0.641 76 G HN 0.686 nan 8.290 nan 0.000 0.533 77 R N 1.168 121.717 120.500 0.081 0.000 2.489 77 R HA 0.467 4.807 4.340 -0.000 0.000 0.287 77 R C 0.343 176.707 176.300 0.106 0.000 1.053 77 R CA -0.129 56.006 56.100 0.058 0.000 1.036 77 R CB 0.417 30.695 30.300 -0.036 0.000 0.966 77 R HN 0.181 nan 8.270 nan 0.000 0.432 78 E N 2.097 122.367 120.200 0.116 0.000 2.344 78 E HA 0.161 4.511 4.350 -0.000 0.000 0.270 78 E C -0.450 176.273 176.600 0.204 0.000 1.021 78 E CA -0.094 56.390 56.400 0.140 0.000 0.887 78 E CB 0.848 30.654 29.700 0.175 0.000 0.997 78 E HN 0.374 nan 8.360 nan 0.000 0.429 79 V N -0.688 119.328 119.914 0.171 0.000 3.160 79 V HA 0.923 5.043 4.120 -0.000 0.000 0.310 79 V C -0.720 175.416 176.094 0.070 0.000 1.181 79 V CA -1.168 61.285 62.300 0.256 0.000 1.047 79 V CB 2.006 34.034 31.823 0.342 0.000 1.068 79 V HN 0.581 nan 8.190 nan 0.000 0.441 80 A N 1.586 124.466 122.820 0.101 0.000 2.288 80 A HA 0.839 5.159 4.320 -0.000 0.000 0.320 80 A C -0.623 176.957 177.584 -0.006 0.000 1.217 80 A CA -0.631 51.411 52.037 0.009 0.000 0.840 80 A CB 1.256 20.314 19.000 0.096 0.000 1.179 80 A HN 1.440 nan 8.150 nan 0.000 0.504 81 V N 3.684 123.581 119.914 -0.028 0.000 2.357 81 V HA 0.303 4.423 4.120 -0.000 0.000 0.284 81 V C 0.221 176.328 176.094 0.021 0.000 1.018 81 V CA -0.734 61.549 62.300 -0.029 0.000 0.841 81 V CB 1.392 33.180 31.823 -0.059 0.000 0.991 81 V HN 0.851 nan 8.190 nan 0.000 0.437 82 K N 5.423 125.834 120.400 0.019 0.000 2.285 82 K HA 0.514 4.834 4.320 -0.000 0.000 0.286 82 K C -0.827 175.776 176.600 0.005 0.000 1.072 82 K CA -0.332 55.965 56.287 0.017 0.000 0.913 82 K CB 0.766 33.266 32.500 0.001 0.000 1.067 82 K HN 0.609 nan 8.250 nan 0.000 0.479 83 I N 6.330 126.897 120.570 -0.006 0.000 2.321 83 I HA 0.313 4.483 4.170 -0.000 0.000 0.291 83 I C -0.088 175.949 176.117 -0.133 0.000 0.998 83 I CA -0.596 60.635 61.300 -0.116 0.000 1.227 83 I CB 0.989 38.965 38.000 -0.040 0.000 1.368 83 I HN 0.372 nan 8.210 nan 0.000 0.466 84 I N 5.155 125.590 120.570 -0.226 0.000 2.466 84 I HA 0.178 4.348 4.170 -0.000 0.000 0.289 84 I C -0.478 175.532 176.117 -0.179 0.000 1.026 84 I CA -0.620 60.598 61.300 -0.137 0.000 1.078 84 I CB 2.019 39.922 38.000 -0.161 0.000 1.249 84 I HN 0.497 nan 8.210 nan 0.000 0.429 85 D N 6.857 127.202 120.400 -0.091 0.000 2.338 85 D HA 0.132 4.772 4.640 -0.000 0.000 0.255 85 D C 0.586 176.823 176.300 -0.104 0.000 1.237 85 D CA 0.233 54.180 54.000 -0.087 0.000 0.883 85 D CB 0.983 41.767 40.800 -0.026 0.000 1.087 85 D HN 0.387 nan 8.370 nan 0.000 0.485 86 K N 1.748 122.084 120.400 -0.105 0.000 2.015 86 K HA -0.083 4.236 4.320 -0.000 0.000 0.215 86 K C 1.912 178.450 176.600 -0.103 0.000 1.027 86 K CA 1.293 57.516 56.287 -0.106 0.000 0.960 86 K CB -0.804 31.663 32.500 -0.054 0.000 0.798 86 K HN 0.726 nan 8.250 nan 0.000 0.447 87 T N 0.178 114.694 114.554 -0.064 0.000 5.613 87 T HA -0.375 3.975 4.350 -0.000 0.000 0.231 87 T C 1.643 176.295 174.700 -0.081 0.000 1.470 87 T CA 2.307 64.374 62.100 -0.055 0.000 1.430 87 T CB -1.223 67.624 68.868 -0.035 0.000 1.546 87 T HN 0.187 nan 8.240 nan 0.000 0.702 88 Q N 2.210 121.941 119.800 -0.115 0.000 2.452 88 Q HA 0.503 4.843 4.340 -0.000 0.000 0.214 88 Q C -0.216 175.626 176.000 -0.264 0.000 0.966 88 Q CA 0.434 56.143 55.803 -0.156 0.000 0.964 88 Q CB -0.570 28.082 28.738 -0.144 0.000 0.992 88 Q HN 0.760 nan 8.270 nan 0.000 0.517 89 L N 1.367 122.456 121.223 -0.224 0.000 2.409 89 L HA 0.376 4.715 4.340 -0.000 0.000 0.272 89 L C -0.142 176.643 176.870 -0.141 0.000 0.980 89 L CA -1.180 53.502 54.840 -0.262 0.000 0.826 89 L CB 1.484 43.384 42.059 -0.265 0.000 1.268 89 L HN 0.102 nan 8.230 nan 0.000 0.407 90 N N 2.979 121.608 118.700 -0.118 0.000 2.326 90 N HA 0.133 4.873 4.740 -0.000 0.000 0.239 90 N C -2.168 173.314 175.510 -0.047 0.000 1.301 90 N CA -1.510 51.501 53.050 -0.065 0.000 0.909 90 N CB -0.057 38.401 38.487 -0.049 0.000 1.156 90 N HN 0.229 nan 8.380 nan 0.000 0.462 91 P HA -0.169 nan 4.420 nan 0.000 0.218 91 P C 1.294 178.590 177.300 -0.007 0.000 1.146 91 P CA 2.123 65.221 63.100 -0.004 0.000 0.820 91 P CB -0.054 31.647 31.700 0.001 0.000 0.778 92 T N -5.636 108.906 114.554 -0.020 0.000 2.937 92 T HA 0.020 4.370 4.350 -0.000 0.000 0.260 92 T C 1.998 176.686 174.700 -0.020 0.000 1.051 92 T CA 1.016 63.105 62.100 -0.018 0.000 1.141 92 T CB -1.151 67.703 68.868 -0.023 0.000 0.879 92 T HN -0.105 nan 8.240 nan 0.000 0.459 93 S N 1.517 117.199 115.700 -0.031 0.000 2.387 93 S HA -0.043 4.427 4.470 -0.000 0.000 0.230 93 S C 1.829 176.427 174.600 -0.003 0.000 1.035 93 S CA 1.189 59.387 58.200 -0.003 0.000 1.014 93 S CB -0.624 62.533 63.200 -0.071 0.000 0.836 93 S HN 0.297 nan 8.310 nan 0.000 0.466 94 L N 1.545 122.724 121.223 -0.073 0.000 1.994 94 L HA -0.139 4.201 4.340 -0.000 0.000 0.208 94 L C 3.130 179.891 176.870 -0.182 0.000 1.071 94 L CA 2.362 57.084 54.840 -0.196 0.000 0.745 94 L CB -1.417 40.645 42.059 0.003 0.000 0.892 94 L HN 0.436 nan 8.230 nan 0.000 0.431 95 Q N -0.296 119.517 119.800 0.021 0.000 2.133 95 Q HA -0.326 4.014 4.340 -0.000 0.000 0.208 95 Q C 2.348 178.332 176.000 -0.027 0.000 0.991 95 Q CA 2.429 58.265 55.803 0.055 0.000 0.867 95 Q CB -0.925 27.835 28.738 0.038 0.000 0.911 95 Q HN 0.531 nan 8.270 nan 0.000 0.417 96 K N -0.604 119.769 120.400 -0.046 0.000 1.985 96 K HA -0.081 4.239 4.320 -0.000 0.000 0.210 96 K C 2.223 178.724 176.600 -0.166 0.000 1.047 96 K CA 1.371 57.629 56.287 -0.048 0.000 0.932 96 K CB -0.350 32.198 32.500 0.079 0.000 0.716 96 K HN 0.415 nan 8.250 nan 0.000 0.439 97 L N 0.584 121.626 121.223 -0.303 0.000 2.081 97 L HA -0.175 4.165 4.340 -0.000 0.000 0.212 97 L C 1.725 178.231 176.870 -0.607 0.000 1.080 97 L CA 1.801 56.170 54.840 -0.786 0.000 0.754 97 L CB -0.411 40.903 42.059 -1.242 0.000 0.893 97 L HN 0.071 nan 8.230 nan 0.000 0.433 98 F N -1.003 118.813 119.950 -0.223 0.000 2.789 98 F HA 0.149 4.676 4.527 -0.000 0.000 0.300 98 F C 2.530 178.221 175.800 -0.183 0.000 1.132 98 F CA 0.482 58.369 58.000 -0.188 0.000 1.404 98 F CB -0.518 38.402 39.000 -0.133 0.000 1.114 98 F HN 0.058 nan 8.300 nan 0.000 0.584 99 R N 0.364 120.817 120.500 -0.078 0.000 2.112 99 R HA 0.005 4.345 4.340 -0.000 0.000 0.216 99 R C 2.009 178.168 176.300 -0.235 0.000 1.080 99 R CA 0.712 56.749 56.100 -0.105 0.000 0.996 99 R CB -0.012 30.230 30.300 -0.098 0.000 0.902 99 R HN 0.182 nan 8.270 nan 0.000 0.449 100 E N -0.246 119.719 120.200 -0.392 0.000 2.097 100 E HA -0.212 4.138 4.350 -0.000 0.000 0.196 100 E C 1.819 178.249 176.600 -0.283 0.000 1.000 100 E CA 1.703 57.737 56.400 -0.611 0.000 0.804 100 E CB 0.053 29.328 29.700 -0.709 0.000 0.740 100 E HN 0.142 nan 8.360 nan 0.000 0.454 101 V N 1.067 120.864 119.914 -0.196 0.000 2.379 101 V HA -0.235 3.885 4.120 -0.000 0.000 0.245 101 V C 2.440 178.453 176.094 -0.135 0.000 1.044 101 V CA 1.860 64.080 62.300 -0.135 0.000 1.036 101 V CB -0.516 31.265 31.823 -0.070 0.000 0.664 101 V HN 0.230 nan 8.190 nan 0.000 0.453 102 R N 0.353 120.791 120.500 -0.103 0.000 2.083 102 R HA -0.173 4.167 4.340 -0.000 0.000 0.237 102 R C 2.256 178.497 176.300 -0.098 0.000 1.137 102 R CA 2.126 58.176 56.100 -0.084 0.000 0.951 102 R CB -0.382 29.887 30.300 -0.050 0.000 0.851 102 R HN 0.463 nan 8.270 nan 0.000 0.434 103 I N 0.671 121.157 120.570 -0.141 0.000 2.142 103 I HA -0.321 3.849 4.170 -0.000 0.000 0.240 103 I C 2.628 178.659 176.117 -0.143 0.000 1.078 103 I CA 1.534 62.714 61.300 -0.201 0.000 1.343 103 I CB -0.291 37.478 38.000 -0.386 0.000 1.046 103 I HN 0.291 nan 8.210 nan 0.000 0.405 104 M N 0.394 119.946 119.600 -0.080 0.000 2.144 104 M HA -0.265 4.215 4.480 -0.000 0.000 0.260 104 M C 2.171 178.407 176.300 -0.106 0.000 1.067 104 M CA 1.846 57.105 55.300 -0.068 0.000 1.095 104 M CB -0.515 32.046 32.600 -0.064 0.000 1.365 104 M HN 0.137 nan 8.290 nan 0.000 0.406 105 K N 0.402 120.690 120.400 -0.187 0.000 2.281 105 K HA -0.134 4.186 4.320 -0.000 0.000 0.203 105 K C 1.631 178.285 176.600 0.090 0.000 1.046 105 K CA 1.086 57.253 56.287 -0.201 0.000 0.938 105 K CB -0.307 32.045 32.500 -0.246 0.000 0.737 105 K HN 0.591 nan 8.250 nan 0.000 0.458 106 I N -2.270 118.344 120.570 0.074 0.000 4.018 106 I HA 0.118 4.288 4.170 -0.000 0.000 0.337 106 I C -0.121 176.125 176.117 0.215 0.000 1.327 106 I CA -0.173 61.218 61.300 0.150 0.000 1.100 106 I CB 0.181 38.247 38.000 0.111 0.000 1.025 106 I HN -0.133 nan 8.210 nan 0.000 0.396 107 L N 3.674 125.012 121.223 0.191 0.000 2.342 107 L HA 0.299 4.639 4.340 -0.000 0.000 0.285 107 L C -0.161 176.891 176.870 0.304 0.000 1.095 107 L CA 0.062 55.091 54.840 0.314 0.000 0.843 107 L CB -0.128 42.054 42.059 0.206 0.000 1.201 107 L HN 0.169 nan 8.230 nan 0.000 0.445 108 N N 3.332 122.263 118.700 0.383 0.000 2.936 108 N HA 0.163 4.903 4.740 -0.000 0.000 0.243 108 N C -1.262 174.266 175.510 0.029 0.000 1.149 108 N CA -0.149 53.036 53.050 0.225 0.000 0.914 108 N CB 0.229 38.867 38.487 0.252 0.000 1.179 108 N HN 0.481 nan 8.380 nan 0.000 0.502 109 H N 2.797 121.731 119.070 -0.226 0.000 2.865 109 H HA 0.349 4.904 4.556 -0.000 0.000 0.362 109 H C -2.133 172.965 175.328 -0.383 0.000 1.114 109 H CA -1.429 54.239 56.048 -0.634 0.000 1.208 109 H CB 2.639 31.886 29.762 -0.859 0.000 1.727 109 H HN 0.203 nan 8.280 nan 0.000 0.534 110 P HA -0.033 nan 4.420 nan 0.000 0.230 110 P C -0.198 177.081 177.300 -0.035 0.000 1.158 110 P CA 0.839 63.820 63.100 -0.199 0.000 0.769 110 P CB 0.453 32.012 31.700 -0.235 0.000 0.807 111 N N -0.735 118.065 118.700 0.168 0.000 2.282 111 N HA 0.255 4.995 4.740 -0.000 0.000 0.240 111 N C -0.072 175.441 175.510 0.005 0.000 1.182 111 N CA -0.147 52.952 53.050 0.081 0.000 0.874 111 N CB 0.306 38.829 38.487 0.060 0.000 1.126 111 N HN 0.138 nan 8.380 nan 0.000 0.516 112 I N 0.774 121.358 120.570 0.023 0.000 2.474 112 I HA 0.242 4.412 4.170 -0.000 0.000 0.294 112 I C 0.187 176.290 176.117 -0.024 0.000 1.005 112 I CA -1.445 59.840 61.300 -0.025 0.000 1.113 112 I CB 1.877 39.879 38.000 0.003 0.000 1.289 112 I HN -0.136 nan 8.210 nan 0.000 0.436 113 V N 5.241 125.122 119.914 -0.054 0.000 2.763 113 V HA 0.206 4.325 4.120 -0.000 0.000 0.306 113 V C 0.016 176.043 176.094 -0.113 0.000 1.059 113 V CA 0.087 62.337 62.300 -0.083 0.000 1.138 113 V CB 0.796 32.564 31.823 -0.091 0.000 0.940 113 V HN 0.675 nan 8.190 nan 0.000 0.489 114 K N 3.967 124.248 120.400 -0.199 0.000 2.138 114 K HA 0.479 4.799 4.320 -0.000 0.000 0.263 114 K C -0.735 175.589 176.600 -0.461 0.000 0.965 114 K CA -0.829 55.325 56.287 -0.221 0.000 0.868 114 K CB 1.653 34.061 32.500 -0.153 0.000 1.083 114 K HN 0.822 nan 8.250 nan 0.000 0.443 115 L N 3.007 124.094 121.223 -0.227 0.000 2.350 115 L HA 0.249 4.589 4.340 -0.000 0.000 0.275 115 L C 0.056 176.914 176.870 -0.019 0.000 1.099 115 L CA 0.459 55.176 54.840 -0.205 0.000 0.808 115 L CB 0.443 42.424 42.059 -0.130 0.000 1.149 115 L HN 0.583 nan 8.230 nan 0.000 0.442 116 F N 1.100 121.165 119.950 0.192 0.000 2.537 116 F HA 0.392 4.919 4.527 -0.000 0.000 0.277 116 F C 0.650 176.608 175.800 0.264 0.000 1.013 116 F CA -0.073 58.044 58.000 0.195 0.000 1.332 116 F CB -0.069 38.991 39.000 0.100 0.000 1.108 116 F HN 0.556 nan 8.300 nan 0.000 0.679 117 E N -0.397 120.047 120.200 0.406 0.000 2.390 117 E HA 0.586 4.936 4.350 -0.000 0.000 0.277 117 E C -1.916 174.810 176.600 0.211 0.000 0.939 117 E CA -0.537 56.067 56.400 0.340 0.000 0.769 117 E CB 2.677 32.566 29.700 0.314 0.000 1.251 117 E HN -0.208 nan 8.360 nan 0.000 0.450 118 V N 4.446 124.484 119.914 0.207 0.000 2.483 118 V HA 0.453 4.573 4.120 -0.000 0.000 0.297 118 V C -0.534 175.653 176.094 0.154 0.000 1.027 118 V CA -0.510 61.868 62.300 0.130 0.000 0.855 118 V CB 1.369 33.229 31.823 0.061 0.000 0.995 118 V HN 0.576 nan 8.190 nan 0.000 0.424 119 I N 4.408 125.082 120.570 0.173 0.000 2.389 119 I HA 0.514 4.684 4.170 -0.000 0.000 0.288 119 I C -0.189 176.079 176.117 0.253 0.000 0.999 119 I CA -0.241 61.173 61.300 0.190 0.000 1.129 119 I CB 1.760 39.850 38.000 0.149 0.000 1.288 119 I HN 0.687 nan 8.210 nan 0.000 0.444 120 E N 5.846 126.157 120.200 0.184 0.000 2.325 120 E HA 0.311 4.661 4.350 -0.000 0.000 0.248 120 E C -0.401 176.280 176.600 0.134 0.000 0.912 120 E CA -0.591 55.904 56.400 0.158 0.000 0.782 120 E CB 1.151 30.913 29.700 0.103 0.000 1.264 120 E HN 0.685 nan 8.360 nan 0.000 0.417 121 T N 0.741 115.393 114.554 0.164 0.000 2.770 121 T HA 0.094 4.444 4.350 -0.000 0.000 0.281 121 T C 1.109 175.858 174.700 0.081 0.000 0.981 121 T CA 0.114 62.287 62.100 0.122 0.000 0.955 121 T CB 1.234 70.194 68.868 0.152 0.000 1.060 121 T HN 0.604 nan 8.240 nan 0.000 0.531 122 E N -0.329 119.907 120.200 0.060 0.000 2.427 122 E HA -0.003 4.346 4.350 -0.000 0.000 0.196 122 E C 1.843 178.465 176.600 0.036 0.000 1.028 122 E CA 0.946 57.371 56.400 0.042 0.000 0.864 122 E CB -0.028 29.690 29.700 0.030 0.000 0.813 122 E HN 0.755 nan 8.360 nan 0.000 0.514 123 K N -0.649 119.773 120.400 0.036 0.000 2.287 123 K HA 0.160 4.480 4.320 -0.000 0.000 0.199 123 K C -0.348 176.239 176.600 -0.021 0.000 1.061 123 K CA 0.748 57.043 56.287 0.013 0.000 0.976 123 K CB 0.706 33.220 32.500 0.023 0.000 0.898 123 K HN 0.032 nan 8.250 nan 0.000 0.492 124 T N 0.855 115.393 114.554 -0.027 0.000 2.876 124 T HA 0.415 4.765 4.350 -0.000 0.000 0.289 124 T C -1.705 172.900 174.700 -0.158 0.000 1.014 124 T CA -0.691 61.306 62.100 -0.172 0.000 0.986 124 T CB 1.939 70.628 68.868 -0.299 0.000 1.021 124 T HN 0.039 nan 8.240 nan 0.000 0.458 125 L N 3.463 124.534 121.223 -0.252 0.000 2.313 125 L HA 0.618 4.958 4.340 -0.000 0.000 0.283 125 L C -1.769 174.938 176.870 -0.272 0.000 1.013 125 L CA -0.509 54.249 54.840 -0.136 0.000 0.816 125 L CB 0.483 42.486 42.059 -0.094 0.000 1.236 125 L HN 0.603 nan 8.230 nan 0.000 0.419 126 Y N 5.398 125.694 120.300 -0.006 0.000 2.335 126 Y HA 0.561 5.111 4.550 -0.000 0.000 0.338 126 Y C -0.493 175.382 175.900 -0.041 0.000 0.977 126 Y CA -0.780 57.304 58.100 -0.026 0.000 1.114 126 Y CB 1.510 39.959 38.460 -0.018 0.000 1.182 126 Y HN 0.343 nan 8.280 nan 0.000 0.463 127 L N 4.865 126.130 121.223 0.070 0.000 2.294 127 L HA 0.516 4.856 4.340 -0.000 0.000 0.283 127 L C -0.872 175.988 176.870 -0.015 0.000 1.015 127 L CA -0.948 53.895 54.840 0.005 0.000 0.831 127 L CB 1.117 43.151 42.059 -0.042 0.000 1.217 127 L HN 0.375 nan 8.230 nan 0.000 0.420 128 V N 5.502 125.403 119.914 -0.021 0.000 2.383 128 V HA 0.482 4.602 4.120 -0.000 0.000 0.275 128 V C 0.353 176.438 176.094 -0.015 0.000 1.036 128 V CA -0.318 61.946 62.300 -0.060 0.000 0.889 128 V CB 1.360 33.069 31.823 -0.190 0.000 0.985 128 V HN 0.806 nan 8.190 nan 0.000 0.459 129 M N 2.479 122.044 119.600 -0.058 0.000 2.716 129 M HA 0.700 5.180 4.480 -0.000 0.000 0.278 129 M C -0.488 175.645 176.300 -0.279 0.000 1.281 129 M CA -0.823 54.279 55.300 -0.329 0.000 0.814 129 M CB 2.219 34.684 32.600 -0.225 0.000 1.719 129 M HN 0.545 nan 8.290 nan 0.000 0.457 130 E N 0.823 120.689 120.200 -0.556 0.000 2.390 130 E HA 0.168 4.518 4.350 -0.000 0.000 0.261 130 E C -2.056 174.645 176.600 0.168 0.000 1.076 130 E CA -0.331 56.018 56.400 -0.085 0.000 0.905 130 E CB 0.826 30.434 29.700 -0.153 0.000 0.984 130 E HN 0.560 nan 8.360 nan 0.000 0.427 131 Y N 1.971 122.347 120.300 0.126 0.000 2.409 131 Y HA 0.576 5.126 4.550 -0.000 0.000 0.343 131 Y C -1.479 174.460 175.900 0.066 0.000 0.973 131 Y CA -1.126 57.025 58.100 0.084 0.000 1.064 131 Y CB 1.724 40.252 38.460 0.114 0.000 1.207 131 Y HN 0.492 nan 8.280 nan 0.000 0.452 132 A N 3.600 126.154 122.820 -0.443 0.000 2.340 132 A HA 0.484 4.804 4.320 -0.000 0.000 0.297 132 A C 0.155 177.377 177.584 -0.603 0.000 1.195 132 A CA -0.074 51.690 52.037 -0.456 0.000 0.769 132 A CB 0.355 19.249 19.000 -0.176 0.000 1.163 132 A HN 0.975 nan 8.150 nan 0.000 0.472 133 S N 1.570 116.835 115.700 -0.725 0.000 2.528 133 S HA 0.067 4.537 4.470 -0.000 0.000 0.219 133 S C 1.383 175.907 174.600 -0.126 0.000 0.985 133 S CA 0.839 58.754 58.200 -0.476 0.000 0.914 133 S CB 0.119 63.127 63.200 -0.320 0.000 0.776 133 S HN 1.088 nan 8.310 nan 0.000 0.526 134 G N 0.911 109.640 108.800 -0.120 0.000 2.985 134 G HA2 0.486 4.446 3.960 -0.000 0.000 0.209 134 G HA3 0.486 4.446 3.960 -0.000 0.000 0.209 134 G C 0.867 175.790 174.900 0.038 0.000 1.165 134 G CA 0.003 45.090 45.100 -0.021 0.000 0.776 134 G HN 1.066 nan 8.290 nan 0.000 0.541 135 G N -0.070 108.749 108.800 0.031 0.000 2.741 135 G HA2 -0.203 3.756 3.960 -0.000 0.000 0.222 135 G HA3 -0.203 3.756 3.960 -0.000 0.000 0.222 135 G C -0.303 174.639 174.900 0.070 0.000 1.364 135 G CA -0.472 44.671 45.100 0.071 0.000 0.866 135 G HN 0.444 nan 8.290 nan 0.000 0.555 136 E N -0.789 119.472 120.200 0.101 0.000 2.366 136 E HA 0.349 4.699 4.350 -0.000 0.000 0.266 136 E C 1.586 178.276 176.600 0.149 0.000 1.051 136 E CA -0.212 56.257 56.400 0.115 0.000 0.884 136 E CB 1.603 31.394 29.700 0.152 0.000 1.006 136 E HN 0.378 nan 8.360 nan 0.000 0.417 137 V N 3.016 123.016 119.914 0.143 0.000 2.295 137 V HA -0.286 3.834 4.120 -0.000 0.000 0.246 137 V C 1.817 178.064 176.094 0.254 0.000 1.049 137 V CA 1.950 64.350 62.300 0.167 0.000 1.024 137 V CB -0.583 31.326 31.823 0.142 0.000 0.648 137 V HN 0.736 nan 8.190 nan 0.000 0.447 138 F N 1.848 121.892 119.950 0.157 0.000 2.065 138 F HA -0.275 4.252 4.527 -0.000 0.000 0.298 138 F C 2.264 178.152 175.800 0.147 0.000 1.112 138 F CA 2.382 60.480 58.000 0.165 0.000 1.212 138 F CB -0.536 38.511 39.000 0.078 0.000 0.975 138 F HN 0.242 nan 8.300 nan 0.000 0.476 139 D N -0.789 119.589 120.400 -0.038 0.000 2.144 139 D HA -0.249 4.391 4.640 -0.000 0.000 0.199 139 D C 2.022 178.299 176.300 -0.038 0.000 0.984 139 D CA 1.684 55.597 54.000 -0.145 0.000 0.834 139 D CB -0.887 39.941 40.800 0.047 0.000 0.955 139 D HN 0.502 nan 8.370 nan 0.000 0.465 140 Y N 1.643 121.931 120.300 -0.020 0.000 2.181 140 Y HA -0.181 4.369 4.550 -0.000 0.000 0.288 140 Y C 2.223 178.166 175.900 0.071 0.000 1.146 140 Y CA 1.270 59.412 58.100 0.069 0.000 1.164 140 Y CB -0.314 38.178 38.460 0.055 0.000 0.982 140 Y HN -0.113 nan 8.280 nan 0.000 0.515 141 L N -1.346 119.999 121.223 0.204 0.000 2.017 141 L HA -0.225 4.115 4.340 -0.000 0.000 0.208 141 L C 2.413 179.209 176.870 -0.122 0.000 1.073 141 L CA 1.176 56.051 54.840 0.059 0.000 0.745 141 L CB -1.097 41.011 42.059 0.081 0.000 0.894 141 L HN 0.048 nan 8.230 nan 0.000 0.432 142 V N 0.398 120.144 119.914 -0.280 0.000 2.324 142 V HA -0.362 3.758 4.120 -0.000 0.000 0.250 142 V C 2.709 178.666 176.094 -0.227 0.000 1.060 142 V CA 2.098 64.221 62.300 -0.295 0.000 1.042 142 V CB -0.866 30.695 31.823 -0.435 0.000 0.650 142 V HN 0.529 nan 8.190 nan 0.000 0.450 143 A N -1.564 121.103 122.820 -0.255 0.000 2.016 143 A HA -0.118 4.202 4.320 -0.000 0.000 0.217 143 A C 1.752 179.014 177.584 -0.538 0.000 1.162 143 A CA 1.530 53.340 52.037 -0.379 0.000 0.662 143 A CB -0.414 18.333 19.000 -0.421 0.000 0.812 143 A HN 0.741 nan 8.150 nan 0.000 0.450 144 H N -2.022 116.826 119.070 -0.370 0.000 2.923 144 H HA 0.430 4.986 4.556 -0.000 0.000 0.268 144 H C 1.143 176.352 175.328 -0.198 0.000 1.148 144 H CA 0.168 56.012 56.048 -0.339 0.000 1.146 144 H CB 0.563 29.966 29.762 -0.598 0.000 1.607 144 H HN 0.687 nan 8.280 nan 0.000 0.566 145 G N 1.929 110.697 108.800 -0.053 0.000 2.752 145 G HA2 -0.323 3.637 3.960 -0.000 0.000 0.234 145 G HA3 -0.323 3.637 3.960 -0.000 0.000 0.234 145 G C -0.068 174.834 174.900 0.003 0.000 1.367 145 G CA -0.362 44.719 45.100 -0.032 0.000 0.879 145 G HN 0.562 nan 8.290 nan 0.000 0.563 146 R N -0.352 120.130 120.500 -0.030 0.000 2.640 146 R HA 0.278 4.618 4.340 -0.000 0.000 0.270 146 R C 0.593 176.889 176.300 -0.006 0.000 1.024 146 R CA 0.229 56.311 56.100 -0.030 0.000 1.085 146 R CB 0.042 30.284 30.300 -0.098 0.000 0.963 146 R HN 0.527 nan 8.270 nan 0.000 0.426 147 M N 2.381 121.999 119.600 0.030 0.000 2.250 147 M HA 0.206 4.686 4.480 -0.000 0.000 0.344 147 M C 0.283 176.587 176.300 0.006 0.000 1.150 147 M CA -0.100 55.223 55.300 0.037 0.000 1.147 147 M CB 0.950 33.589 32.600 0.066 0.000 1.498 147 M HN 0.439 nan 8.290 nan 0.000 0.461 148 K N 1.684 122.085 120.400 0.002 0.000 2.485 148 K HA -0.050 4.270 4.320 -0.000 0.000 0.277 148 K C 0.778 177.415 176.600 0.062 0.000 0.990 148 K CA 0.127 56.421 56.287 0.012 0.000 0.994 148 K CB 0.514 33.015 32.500 0.001 0.000 0.906 148 K HN 0.617 nan 8.250 nan 0.000 0.488 149 E N 2.029 122.293 120.200 0.106 0.000 2.130 149 E HA -0.287 4.063 4.350 -0.000 0.000 0.196 149 E C 1.700 178.365 176.600 0.107 0.000 0.998 149 E CA 1.224 57.756 56.400 0.219 0.000 0.806 149 E CB 0.079 29.968 29.700 0.315 0.000 0.738 149 E HN 0.391 nan 8.360 nan 0.000 0.459 150 K N 1.307 121.720 120.400 0.021 0.000 2.097 150 K HA -0.210 4.109 4.320 -0.000 0.000 0.206 150 K C 1.902 178.494 176.600 -0.015 0.000 1.049 150 K CA 1.325 57.589 56.287 -0.039 0.000 0.933 150 K CB -0.034 32.448 32.500 -0.030 0.000 0.717 150 K HN 0.155 nan 8.250 nan 0.000 0.442 151 E N -0.391 119.819 120.200 0.017 0.000 2.046 151 E HA -0.094 4.256 4.350 -0.000 0.000 0.190 151 E C 1.846 178.477 176.600 0.052 0.000 0.982 151 E CA 0.780 57.193 56.400 0.021 0.000 0.800 151 E CB -0.042 29.667 29.700 0.016 0.000 0.756 151 E HN 0.339 nan 8.360 nan 0.000 0.449 152 A N 1.930 124.810 122.820 0.100 0.000 1.908 152 A HA -0.256 4.064 4.320 -0.000 0.000 0.218 152 A C 2.170 179.911 177.584 0.261 0.000 1.181 152 A CA 1.913 54.054 52.037 0.174 0.000 0.627 152 A CB -0.684 18.447 19.000 0.218 0.000 0.818 152 A HN 0.294 nan 8.150 nan 0.000 0.445 153 R N -0.289 120.291 120.500 0.133 0.000 2.120 153 R HA -0.039 4.301 4.340 -0.000 0.000 0.234 153 R C 2.092 178.406 176.300 0.023 0.000 1.123 153 R CA 1.587 57.634 56.100 -0.087 0.000 0.975 153 R CB -0.441 29.470 30.300 -0.648 0.000 0.866 153 R HN 0.383 nan 8.270 nan 0.000 0.446 154 A N 0.918 123.757 122.820 0.031 0.000 1.897 154 A HA -0.068 4.252 4.320 -0.000 0.000 0.215 154 A C 1.982 179.595 177.584 0.048 0.000 1.181 154 A CA 1.358 53.413 52.037 0.030 0.000 0.620 154 A CB -0.230 18.785 19.000 0.025 0.000 0.821 154 A HN 0.261 nan 8.150 nan 0.000 0.443 155 K N -1.223 119.223 120.400 0.078 0.000 2.097 155 K HA -0.002 4.318 4.320 -0.000 0.000 0.205 155 K C 1.524 178.220 176.600 0.159 0.000 1.050 155 K CA 1.226 57.563 56.287 0.083 0.000 0.938 155 K CB -0.414 32.126 32.500 0.067 0.000 0.718 155 K HN 0.455 nan 8.250 nan 0.000 0.442 156 F N 1.218 121.205 119.950 0.061 0.000 2.234 156 F HA -0.022 4.505 4.527 -0.000 0.000 0.296 156 F C 1.782 177.614 175.800 0.053 0.000 1.089 156 F CA 1.112 59.165 58.000 0.088 0.000 1.343 156 F CB 0.030 39.165 39.000 0.225 0.000 1.040 156 F HN -0.125 nan 8.300 nan 0.000 0.498 157 R N -0.004 120.540 120.500 0.072 0.000 2.083 157 R HA -0.210 4.130 4.340 -0.000 0.000 0.237 157 R C 2.211 178.469 176.300 -0.069 0.000 1.137 157 R CA 2.059 58.124 56.100 -0.058 0.000 0.951 157 R CB -0.587 29.648 30.300 -0.109 0.000 0.851 157 R HN 0.424 nan 8.270 nan 0.000 0.434 158 Q N 0.366 120.148 119.800 -0.030 0.000 2.020 158 Q HA -0.167 4.173 4.340 -0.000 0.000 0.202 158 Q C 2.256 178.220 176.000 -0.060 0.000 0.982 158 Q CA 1.562 57.357 55.803 -0.013 0.000 0.838 158 Q CB -0.244 28.491 28.738 -0.004 0.000 0.899 158 Q HN 0.361 nan 8.270 nan 0.000 0.423 159 I N 0.246 120.759 120.570 -0.095 0.000 2.118 159 I HA -0.300 3.870 4.170 -0.000 0.000 0.241 159 I C 2.269 178.248 176.117 -0.230 0.000 1.070 159 I CA 1.102 62.309 61.300 -0.156 0.000 1.327 159 I CB -0.360 37.566 38.000 -0.122 0.000 1.034 159 I HN 0.048 nan 8.210 nan 0.000 0.405 160 V N -0.167 119.543 119.914 -0.340 0.000 2.490 160 V HA -0.277 3.842 4.120 -0.000 0.000 0.250 160 V C 2.564 178.590 176.094 -0.115 0.000 1.061 160 V CA 2.116 64.240 62.300 -0.292 0.000 1.064 160 V CB -0.562 31.031 31.823 -0.384 0.000 0.670 160 V HN 0.504 nan 8.190 nan 0.000 0.461 161 S N 0.103 115.764 115.700 -0.064 0.000 2.383 161 S HA -0.120 4.350 4.470 -0.000 0.000 0.227 161 S C 2.050 176.636 174.600 -0.024 0.000 1.026 161 S CA 1.521 59.761 58.200 0.067 0.000 0.981 161 S CB -0.190 63.105 63.200 0.159 0.000 0.818 161 S HN 0.598 nan 8.310 nan 0.000 0.472 162 A N 0.486 123.158 122.820 -0.246 0.000 1.970 162 A HA 0.171 4.491 4.320 -0.000 0.000 0.216 162 A C 2.278 179.762 177.584 -0.166 0.000 1.170 162 A CA 1.174 52.892 52.037 -0.532 0.000 0.645 162 A CB -0.704 17.990 19.000 -0.510 0.000 0.816 162 A HN 0.434 nan 8.150 nan 0.000 0.447 163 V N -0.017 119.833 119.914 -0.107 0.000 2.358 163 V HA -0.228 3.892 4.120 -0.000 0.000 0.246 163 V C 2.765 178.990 176.094 0.218 0.000 1.047 163 V CA 2.063 64.368 62.300 0.009 0.000 1.035 163 V CB -0.557 31.202 31.823 -0.106 0.000 0.658 163 V HN 0.632 nan 8.190 nan 0.000 0.452 164 Q N -0.414 119.487 119.800 0.168 0.000 2.061 164 Q HA -0.264 4.076 4.340 -0.000 0.000 0.204 164 Q C 2.224 178.362 176.000 0.231 0.000 0.984 164 Q CA 2.357 58.294 55.803 0.223 0.000 0.846 164 Q CB -0.450 28.379 28.738 0.152 0.000 0.902 164 Q HN 0.764 nan 8.270 nan 0.000 0.421 165 Y N 0.271 120.611 120.300 0.068 0.000 2.224 165 Y HA -0.208 4.342 4.550 -0.000 0.000 0.289 165 Y C 2.457 178.399 175.900 0.070 0.000 1.146 165 Y CA 1.433 59.596 58.100 0.105 0.000 1.182 165 Y CB -0.635 37.880 38.460 0.092 0.000 0.983 165 Y HN 0.200 nan 8.280 nan 0.000 0.524 166 C N 0.368 119.637 119.300 -0.053 0.000 2.413 166 C HA -0.239 4.221 4.460 -0.000 0.000 0.276 166 C C 2.372 177.045 174.990 -0.528 0.000 1.248 166 C CA 1.876 60.756 59.018 -0.230 0.000 1.742 166 C CB -1.633 26.054 27.740 -0.088 0.000 2.017 166 C HN 0.669 nan 8.230 nan 0.000 0.481 167 H N -0.289 118.641 119.070 -0.233 0.000 2.546 167 H HA -0.057 4.499 4.556 -0.000 0.000 0.277 167 H C 2.242 177.449 175.328 -0.202 0.000 1.004 167 H CA 0.757 56.645 56.048 -0.266 0.000 1.231 167 H CB -0.133 29.556 29.762 -0.122 0.000 1.382 167 H HN 0.614 nan 8.280 nan 0.000 0.580 168 Q N -0.026 119.714 119.800 -0.101 0.000 2.311 168 Q HA -0.041 4.299 4.340 -0.000 0.000 0.203 168 Q C 1.344 177.273 176.000 -0.118 0.000 0.954 168 Q CA 0.722 56.482 55.803 -0.072 0.000 0.885 168 Q CB 0.443 29.160 28.738 -0.036 0.000 0.963 168 Q HN 0.343 nan 8.270 nan 0.000 0.471 169 K N -0.407 119.867 120.400 -0.209 0.000 2.287 169 K HA 0.092 4.411 4.320 -0.000 0.000 0.199 169 K C 0.329 176.984 176.600 0.092 0.000 1.061 169 K CA 0.608 56.850 56.287 -0.076 0.000 0.976 169 K CB 0.635 33.075 32.500 -0.101 0.000 0.898 169 K HN 0.147 nan 8.250 nan 0.000 0.492 170 Y N -1.371 118.848 120.300 -0.135 0.000 2.625 170 Y HA 0.500 5.050 4.550 -0.000 0.000 0.338 170 Y C -0.516 175.301 175.900 -0.139 0.000 1.123 170 Y CA -1.930 56.109 58.100 -0.101 0.000 1.046 170 Y CB 0.555 38.971 38.460 -0.073 0.000 1.299 170 Y HN -0.316 nan 8.280 nan 0.000 0.464 171 I N 3.527 124.002 120.570 -0.159 0.000 2.436 171 I HA 0.150 4.320 4.170 -0.000 0.000 0.289 171 I C -0.038 175.743 176.117 -0.559 0.000 1.083 171 I CA -0.417 60.678 61.300 -0.342 0.000 1.372 171 I CB 0.440 38.255 38.000 -0.308 0.000 1.408 171 I HN 0.461 nan 8.210 nan 0.000 0.516 172 V N 7.695 127.240 119.914 -0.615 0.000 2.530 172 V HA 0.128 4.248 4.120 -0.000 0.000 0.282 172 V C 1.134 176.977 176.094 -0.418 0.000 1.048 172 V CA -0.260 61.663 62.300 -0.629 0.000 0.997 172 V CB 0.798 32.062 31.823 -0.932 0.000 0.987 172 V HN 0.650 nan 8.190 nan 0.000 0.477 173 H N 3.862 122.831 119.070 -0.168 0.000 2.986 173 H HA 0.389 4.945 4.556 -0.000 0.000 0.267 173 H C 0.582 175.793 175.328 -0.196 0.000 1.072 173 H CA 0.031 56.056 56.048 -0.038 0.000 1.202 173 H CB 1.016 30.780 29.762 0.002 0.000 1.535 173 H HN 0.477 nan 8.280 nan 0.000 0.522 174 R N 1.667 121.886 120.500 -0.468 0.000 2.698 174 R HA 0.126 4.466 4.340 -0.000 0.000 0.275 174 R C -0.938 174.956 176.300 -0.676 0.000 1.001 174 R CA -0.822 55.040 56.100 -0.397 0.000 0.896 174 R CB 2.109 32.351 30.300 -0.097 0.000 1.218 174 R HN 0.134 nan 8.270 nan 0.000 0.462 175 D N 2.104 122.298 120.400 -0.343 0.000 2.368 175 D HA -0.001 4.639 4.640 -0.000 0.000 0.240 175 D C 0.047 176.452 176.300 0.176 0.000 1.169 175 D CA -0.460 53.511 54.000 -0.047 0.000 0.906 175 D CB 0.680 41.622 40.800 0.238 0.000 1.187 175 D HN 0.154 nan 8.370 nan 0.000 0.435 176 L N 0.616 122.060 121.223 0.368 0.000 2.543 176 L HA 0.116 4.455 4.340 -0.000 0.000 0.285 176 L C 0.257 177.216 176.870 0.148 0.000 1.236 176 L CA 0.972 55.912 54.840 0.167 0.000 0.871 176 L CB -0.195 41.818 42.059 -0.077 0.000 1.121 176 L HN 0.450 nan 8.230 nan 0.000 0.501 177 K N 2.832 123.268 120.400 0.060 0.000 2.502 177 K HA 0.538 4.858 4.320 -0.000 0.000 0.257 177 K C 0.570 177.074 176.600 -0.159 0.000 0.938 177 K CA -0.216 56.044 56.287 -0.044 0.000 0.819 177 K CB 1.806 34.283 32.500 -0.038 0.000 1.333 177 K HN 0.609 nan 8.250 nan 0.000 0.434 178 A N 1.754 124.303 122.820 -0.452 0.000 1.927 178 A HA -0.221 4.099 4.320 -0.000 0.000 0.220 178 A C 1.581 179.062 177.584 -0.172 0.000 1.185 178 A CA 2.119 53.830 52.037 -0.543 0.000 0.639 178 A CB -0.487 18.088 19.000 -0.709 0.000 0.820 178 A HN 0.852 nan 8.150 nan 0.000 0.451 179 E N 0.158 120.278 120.200 -0.134 0.000 2.502 179 E HA -0.088 4.262 4.350 -0.000 0.000 0.194 179 E C 0.821 177.404 176.600 -0.029 0.000 1.062 179 E CA 0.949 57.320 56.400 -0.049 0.000 0.867 179 E CB -0.657 29.019 29.700 -0.041 0.000 0.888 179 E HN 0.807 nan 8.360 nan 0.000 0.510 180 N N 0.646 119.322 118.700 -0.040 0.000 2.446 180 N HA 0.081 4.821 4.740 -0.000 0.000 0.179 180 N C 0.140 175.625 175.510 -0.041 0.000 1.054 180 N CA 0.165 53.190 53.050 -0.042 0.000 0.905 180 N CB 0.175 38.628 38.487 -0.056 0.000 0.973 180 N HN 0.115 nan 8.380 nan 0.000 0.448 181 L N 2.354 123.572 121.223 -0.009 0.000 2.282 181 L HA 0.364 4.704 4.340 -0.000 0.000 0.287 181 L C -0.681 176.199 176.870 0.016 0.000 1.075 181 L CA -0.246 54.600 54.840 0.011 0.000 0.839 181 L CB 0.226 42.333 42.059 0.081 0.000 1.219 181 L HN 0.022 nan 8.230 nan 0.000 0.434 182 L N 3.970 125.184 121.223 -0.014 0.000 2.334 182 L HA 0.596 4.936 4.340 -0.000 0.000 0.272 182 L C -0.268 176.574 176.870 -0.046 0.000 1.020 182 L CA -0.720 54.108 54.840 -0.019 0.000 0.812 182 L CB 2.060 44.102 42.059 -0.028 0.000 1.264 182 L HN 0.426 nan 8.230 nan 0.000 0.439 183 L N 1.407 122.592 121.223 -0.063 0.000 2.309 183 L HA 0.362 4.702 4.340 -0.000 0.000 0.282 183 L C -0.241 176.563 176.870 -0.110 0.000 1.036 183 L CA -0.770 54.006 54.840 -0.106 0.000 0.806 183 L CB 1.536 43.495 42.059 -0.168 0.000 1.220 183 L HN 0.646 nan 8.230 nan 0.000 0.429 184 D N 1.597 121.929 120.400 -0.114 0.000 2.478 184 D HA 0.127 4.767 4.640 -0.000 0.000 0.274 184 D C 1.270 177.496 176.300 -0.123 0.000 1.234 184 D CA -0.190 53.726 54.000 -0.140 0.000 1.069 184 D CB 0.476 41.210 40.800 -0.110 0.000 1.113 184 D HN 0.492 nan 8.370 nan 0.000 0.571 185 G N -1.110 107.617 108.800 -0.122 0.000 2.450 185 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.220 185 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.220 185 G C 0.620 175.492 174.900 -0.046 0.000 1.130 185 G CA 0.683 45.740 45.100 -0.070 0.000 0.760 185 G HN 0.566 nan 8.290 nan 0.000 0.557 186 D N -0.503 119.868 120.400 -0.048 0.000 2.395 186 D HA 0.212 4.852 4.640 -0.000 0.000 0.226 186 D C 1.295 177.556 176.300 -0.064 0.000 1.146 186 D CA -0.148 53.827 54.000 -0.043 0.000 0.830 186 D CB 0.576 41.358 40.800 -0.030 0.000 0.958 186 D HN 0.134 nan 8.370 nan 0.000 0.501 187 M N 0.264 119.809 119.600 -0.092 0.000 2.976 187 M HA -0.200 4.280 4.480 -0.000 0.000 0.206 187 M C -1.204 175.019 176.300 -0.128 0.000 0.591 187 M CA 0.175 55.390 55.300 -0.142 0.000 0.777 187 M CB -1.521 30.995 32.600 -0.141 0.000 2.782 187 M HN -0.088 nan 8.290 nan 0.000 0.331 188 N N 1.172 119.818 118.700 -0.089 0.000 2.529 188 N HA 0.310 5.050 4.740 -0.000 0.000 0.278 188 N C 0.060 175.526 175.510 -0.073 0.000 1.146 188 N CA -0.335 52.673 53.050 -0.069 0.000 0.980 188 N CB 0.683 39.142 38.487 -0.047 0.000 1.124 188 N HN 0.274 nan 8.380 nan 0.000 0.458 189 I N 2.087 122.623 120.570 -0.058 0.000 2.775 189 I HA -0.076 4.094 4.170 -0.000 0.000 0.290 189 I C 0.649 176.738 176.117 -0.047 0.000 1.203 189 I CA 0.854 62.123 61.300 -0.051 0.000 1.433 189 I CB -0.284 37.695 38.000 -0.036 0.000 1.354 189 I HN 0.205 nan 8.210 nan 0.000 0.579 190 K N 7.053 127.421 120.400 -0.052 0.000 2.507 190 K HA 0.507 4.827 4.320 -0.000 0.000 0.251 190 K C -0.876 175.688 176.600 -0.060 0.000 0.943 190 K CA -0.720 55.537 56.287 -0.051 0.000 0.794 190 K CB 2.758 35.229 32.500 -0.050 0.000 1.188 190 K HN 0.294 nan 8.250 nan 0.000 0.428 191 I N 1.838 122.363 120.570 -0.075 0.000 2.385 191 I HA 0.463 4.633 4.170 -0.000 0.000 0.294 191 I C 0.199 176.266 176.117 -0.084 0.000 0.988 191 I CA -0.616 60.629 61.300 -0.091 0.000 1.265 191 I CB 1.412 39.337 38.000 -0.125 0.000 1.388 191 I HN 0.630 nan 8.210 nan 0.000 0.480 192 A N 4.200 126.967 122.820 -0.089 0.000 2.414 192 A HA 0.619 4.939 4.320 -0.000 0.000 0.306 192 A C -0.099 177.371 177.584 -0.190 0.000 1.054 192 A CA -0.377 51.587 52.037 -0.122 0.000 0.724 192 A CB 1.006 19.959 19.000 -0.078 0.000 1.267 192 A HN 0.824 nan 8.150 nan 0.000 0.418 193 D N -0.495 119.647 120.400 -0.429 0.000 3.012 193 D HA -0.172 4.468 4.640 -0.000 0.000 0.222 193 D C -0.281 175.657 176.300 -0.603 0.000 1.167 193 D CA 1.240 54.759 54.000 -0.801 0.000 0.854 193 D CB -1.379 39.286 40.800 -0.226 0.000 1.107 193 D HN 0.546 nan 8.370 nan 0.000 0.421 194 F N 1.286 120.912 119.950 -0.539 0.000 2.533 194 F HA 0.390 4.917 4.527 -0.000 0.000 0.378 194 F C 1.581 177.315 175.800 -0.110 0.000 1.070 194 F CA 0.781 58.634 58.000 -0.245 0.000 1.172 194 F CB 0.142 39.044 39.000 -0.162 0.000 1.085 194 F HN 0.227 nan 8.300 nan 0.000 0.552 195 G N 4.987 113.753 108.800 -0.055 0.000 2.175 195 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.244 195 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.244 195 G C 0.287 175.365 174.900 0.297 0.000 0.982 195 G CA -0.133 44.914 45.100 -0.089 0.000 0.641 195 G HN 0.612 nan 8.290 nan 0.000 0.527 196 F N 2.207 122.164 119.950 0.011 0.000 2.382 196 F HA 0.471 4.998 4.527 -0.000 0.000 0.331 196 F C 1.638 177.451 175.800 0.022 0.000 1.121 196 F CA -0.397 57.620 58.000 0.027 0.000 1.183 196 F CB 1.059 40.079 39.000 0.033 0.000 1.207 196 F HN 0.273 nan 8.300 nan 0.000 0.555 197 S N 0.641 116.432 115.700 0.152 0.000 2.608 197 S HA 0.004 4.474 4.470 -0.000 0.000 0.261 197 S C 0.593 175.235 174.600 0.070 0.000 1.314 197 S CA -0.567 57.674 58.200 0.068 0.000 0.992 197 S CB 0.804 64.003 63.200 -0.001 0.000 0.935 197 S HN 0.687 nan 8.310 nan 0.000 0.564 198 N N -0.273 118.429 118.700 0.003 0.000 2.461 198 N HA -0.068 4.672 4.740 -0.000 0.000 0.188 198 N C 1.113 176.570 175.510 -0.090 0.000 1.134 198 N CA 0.811 53.850 53.050 -0.018 0.000 0.878 198 N CB -0.553 37.910 38.487 -0.040 0.000 0.972 198 N HN 0.867 nan 8.380 nan 0.000 0.456 199 E N -0.104 119.993 120.200 -0.172 0.000 2.187 199 E HA -0.183 4.167 4.350 -0.000 0.000 0.199 199 E C 0.061 176.349 176.600 -0.520 0.000 1.004 199 E CA 1.284 57.435 56.400 -0.415 0.000 0.813 199 E CB -0.163 29.127 29.700 -0.683 0.000 0.736 199 E HN 0.556 nan 8.360 nan 0.000 0.468 200 F N -0.330 119.653 119.950 0.054 0.000 2.688 200 F HA 0.153 4.680 4.527 -0.000 0.000 0.310 200 F C 0.752 176.578 175.800 0.044 0.000 1.098 200 F CA -0.354 57.678 58.000 0.054 0.000 1.228 200 F CB 0.713 39.716 39.000 0.006 0.000 1.042 200 F HN -0.059 nan 8.300 nan 0.000 0.557 201 T N -1.584 113.057 114.554 0.144 0.000 2.793 201 T HA 0.633 4.983 4.350 -0.000 0.000 0.299 201 T C -0.274 174.460 174.700 0.057 0.000 1.038 201 T CA -0.574 61.586 62.100 0.101 0.000 0.948 201 T CB 1.888 70.792 68.868 0.061 0.000 1.231 201 T HN -0.163 nan 8.240 nan 0.000 0.538 202 V N -0.459 119.479 119.914 0.041 0.000 3.048 202 V HA 0.737 4.857 4.120 -0.000 0.000 0.303 202 V C 0.280 176.385 176.094 0.020 0.000 1.214 202 V CA 0.474 62.793 62.300 0.031 0.000 0.984 202 V CB 1.510 33.362 31.823 0.049 0.000 1.054 202 V HN 1.682 nan 8.190 nan 0.000 0.430 214 P HA 0.009 nan 4.420 nan 0.000 0.239 214 P C 0.843 178.458 177.300 0.526 0.000 1.184 214 P CA 0.683 64.025 63.100 0.404 0.000 0.760 214 P CB 0.016 31.897 31.700 0.303 0.000 0.884 215 Y N -0.188 120.227 120.300 0.191 0.000 2.516 215 Y HA 0.103 4.653 4.550 -0.000 0.000 0.291 215 Y C 1.495 177.580 175.900 0.308 0.000 1.131 215 Y CA -0.519 57.711 58.100 0.217 0.000 1.281 215 Y CB -0.030 38.492 38.460 0.104 0.000 1.013 215 Y HN -0.107 nan 8.280 nan 0.000 0.554 216 A N 0.875 123.934 122.820 0.398 0.000 2.371 216 A HA 0.576 4.896 4.320 -0.000 0.000 0.257 216 A C 0.214 177.896 177.584 0.163 0.000 1.089 216 A CA -0.178 51.952 52.037 0.154 0.000 0.794 216 A CB 0.020 18.860 19.000 -0.266 0.000 1.029 216 A HN 0.274 nan 8.150 nan 0.000 0.488 217 A N 2.929 125.732 122.820 -0.028 0.000 2.386 217 A HA 0.547 4.867 4.320 -0.000 0.000 0.248 217 A C -1.393 175.961 177.584 -0.383 0.000 1.082 217 A CA -1.157 50.627 52.037 -0.422 0.000 0.789 217 A CB -0.274 18.610 19.000 -0.195 0.000 1.025 217 A HN 0.583 nan 8.150 nan 0.000 0.490 218 P HA -0.221 nan 4.420 nan 0.000 0.216 218 P C 1.262 178.464 177.300 -0.163 0.000 1.150 218 P CA 1.802 64.682 63.100 -0.367 0.000 0.843 218 P CB 0.069 31.404 31.700 -0.608 0.000 0.787 219 E N -0.432 119.640 120.200 -0.214 0.000 2.150 219 E HA -0.125 4.225 4.350 -0.000 0.000 0.193 219 E C 1.706 178.248 176.600 -0.097 0.000 0.985 219 E CA 1.065 57.389 56.400 -0.126 0.000 0.814 219 E CB -1.194 28.436 29.700 -0.116 0.000 0.752 219 E HN 0.156 nan 8.360 nan 0.000 0.466 220 L N 0.271 121.417 121.223 -0.129 0.000 2.141 220 L HA -0.039 4.301 4.340 -0.000 0.000 0.209 220 L C 2.294 179.045 176.870 -0.199 0.000 1.094 220 L CA 1.292 56.037 54.840 -0.159 0.000 0.763 220 L CB -1.056 40.898 42.059 -0.176 0.000 0.908 220 L HN 0.030 nan 8.230 nan 0.000 0.437 221 F N -0.428 119.450 119.950 -0.121 0.000 2.293 221 F HA -0.134 4.393 4.527 -0.000 0.000 0.300 221 F C 2.245 177.993 175.800 -0.085 0.000 1.086 221 F CA 0.862 58.802 58.000 -0.101 0.000 1.375 221 F CB -0.376 38.545 39.000 -0.131 0.000 1.045 221 F HN 0.174 nan 8.300 nan 0.000 0.516 222 Q N -0.327 119.509 119.800 0.060 0.000 2.373 222 Q HA 0.165 4.505 4.340 -0.000 0.000 0.206 222 Q C 1.653 177.645 176.000 -0.012 0.000 0.942 222 Q CA 0.482 56.292 55.803 0.011 0.000 0.953 222 Q CB -0.039 28.687 28.738 -0.020 0.000 1.022 222 Q HN 0.512 nan 8.270 nan 0.000 0.502 223 G N 1.155 109.940 108.800 -0.025 0.000 2.184 223 G HA2 -0.262 3.697 3.960 -0.000 0.000 0.264 223 G HA3 -0.262 3.697 3.960 -0.000 0.000 0.264 223 G C -0.044 174.839 174.900 -0.028 0.000 0.975 223 G CA -0.080 45.003 45.100 -0.029 0.000 0.642 223 G HN 0.168 nan 8.290 nan 0.000 0.536 224 K N 1.824 122.205 120.400 -0.033 0.000 2.447 224 K HA 0.201 4.521 4.320 -0.000 0.000 0.281 224 K C 1.095 177.688 176.600 -0.012 0.000 1.031 224 K CA -0.030 56.241 56.287 -0.027 0.000 1.019 224 K CB 0.880 33.356 32.500 -0.040 0.000 0.918 224 K HN 0.648 nan 8.250 nan 0.000 0.476 225 K N 2.631 123.035 120.400 0.007 0.000 2.380 225 K HA -0.048 4.272 4.320 -0.000 0.000 0.267 225 K C -0.053 176.593 176.600 0.078 0.000 0.990 225 K CA -0.260 56.056 56.287 0.048 0.000 0.946 225 K CB 0.121 32.651 32.500 0.050 0.000 0.937 225 K HN 0.476 nan 8.250 nan 0.000 0.491 226 Y N 2.516 122.825 120.300 0.014 0.000 2.810 226 Y HA -0.138 4.412 4.550 -0.000 0.000 0.332 226 Y C 0.725 176.642 175.900 0.030 0.000 1.243 226 Y CA 0.975 59.092 58.100 0.030 0.000 1.537 226 Y CB 0.390 38.884 38.460 0.056 0.000 1.265 226 Y HN 0.823 nan 8.280 nan 0.000 0.572 227 D N 3.854 123.955 120.400 -0.499 0.000 2.563 227 D HA 0.388 5.028 4.640 -0.000 0.000 0.237 227 D C 0.568 176.571 176.300 -0.495 0.000 1.282 227 D CA 0.559 54.355 54.000 -0.341 0.000 0.816 227 D CB 0.071 40.761 40.800 -0.184 0.000 1.066 227 D HN 0.885 nan 8.370 nan 0.000 0.501 228 G N 1.801 109.960 108.800 -1.069 0.000 2.331 228 G HA2 -0.122 3.838 3.960 -0.000 0.000 0.479 228 G HA3 -0.122 3.838 3.960 -0.000 0.000 0.479 228 G C -2.379 172.264 174.900 -0.428 0.000 1.262 228 G CA -0.241 44.528 45.100 -0.552 0.000 1.029 228 G HN -0.123 nan 8.290 nan 0.000 0.487 229 P HA -0.040 nan 4.420 nan 0.000 0.218 229 P C 1.361 178.606 177.300 -0.090 0.000 1.148 229 P CA 1.890 64.840 63.100 -0.250 0.000 0.822 229 P CB -0.043 31.396 31.700 -0.434 0.000 0.784 230 E N -0.254 119.876 120.200 -0.117 0.000 2.114 230 E HA -0.150 4.200 4.350 -0.000 0.000 0.199 230 E C 2.069 178.680 176.600 0.018 0.000 1.008 230 E CA 1.290 57.666 56.400 -0.041 0.000 0.810 230 E CB -0.764 28.902 29.700 -0.057 0.000 0.739 230 E HN 0.039 nan 8.360 nan 0.000 0.456 231 V N 1.746 121.634 119.914 -0.044 0.000 2.392 231 V HA -0.261 3.859 4.120 -0.000 0.000 0.249 231 V C 1.569 177.808 176.094 0.240 0.000 1.059 231 V CA 1.996 64.335 62.300 0.066 0.000 1.051 231 V CB -0.415 31.393 31.823 -0.023 0.000 0.658 231 V HN 0.242 nan 8.190 nan 0.000 0.455 232 D N -0.196 120.365 120.400 0.269 0.000 2.149 232 D HA -0.099 4.541 4.640 -0.000 0.000 0.201 232 D C 2.199 178.619 176.300 0.200 0.000 0.972 232 D CA 1.020 55.204 54.000 0.306 0.000 0.835 232 D CB -0.344 40.674 40.800 0.364 0.000 0.966 232 D HN 0.301 nan 8.370 nan 0.000 0.476 233 V N 1.187 121.196 119.914 0.158 0.000 2.324 233 V HA -0.235 3.885 4.120 -0.000 0.000 0.250 233 V C 2.177 178.366 176.094 0.159 0.000 1.060 233 V CA 1.548 63.926 62.300 0.129 0.000 1.042 233 V CB -0.495 31.387 31.823 0.098 0.000 0.650 233 V HN 0.419 nan 8.190 nan 0.000 0.450 234 W N 0.949 122.274 121.300 0.042 0.000 2.355 234 W HA -0.195 4.465 4.660 -0.000 0.000 0.309 234 W C 2.539 179.070 176.519 0.020 0.000 1.206 234 W CA 2.005 59.368 57.345 0.031 0.000 1.284 234 W CB -0.545 28.938 29.460 0.037 0.000 1.145 234 W HN 0.340 nan 8.180 nan 0.000 0.502 235 S N 1.463 117.338 115.700 0.291 0.000 2.365 235 S HA -0.229 4.241 4.470 -0.000 0.000 0.225 235 S C 1.771 176.323 174.600 -0.079 0.000 1.039 235 S CA 1.590 59.862 58.200 0.120 0.000 1.033 235 S CB -0.862 62.459 63.200 0.201 0.000 0.887 235 S HN 0.104 nan 8.310 nan 0.000 0.447 236 L N 1.407 122.643 121.223 0.021 0.000 2.189 236 L HA -0.101 4.239 4.340 -0.000 0.000 0.214 236 L C 2.398 179.287 176.870 0.031 0.000 1.097 236 L CA 1.725 56.623 54.840 0.096 0.000 0.764 236 L CB -1.843 40.297 42.059 0.136 0.000 0.900 236 L HN 0.443 nan 8.230 nan 0.000 0.436 237 G N -2.059 106.631 108.800 -0.183 0.000 2.492 237 G HA2 -0.025 3.935 3.960 -0.000 0.000 0.214 237 G HA3 -0.025 3.935 3.960 -0.000 0.000 0.214 237 G C 1.624 176.271 174.900 -0.422 0.000 1.147 237 G CA 0.628 45.525 45.100 -0.338 0.000 0.809 237 G HN 0.263 nan 8.290 nan 0.000 0.533 238 V N 1.240 120.878 119.914 -0.461 0.000 2.358 238 V HA -0.108 4.012 4.120 -0.000 0.000 0.246 238 V C 2.710 178.581 176.094 -0.372 0.000 1.047 238 V CA 1.230 63.278 62.300 -0.420 0.000 1.035 238 V CB -0.403 31.193 31.823 -0.378 0.000 0.658 238 V HN 0.344 nan 8.190 nan 0.000 0.452 239 I N -0.451 119.888 120.570 -0.386 0.000 2.208 239 I HA -0.265 3.905 4.170 -0.000 0.000 0.245 239 I C 2.387 178.424 176.117 -0.134 0.000 1.097 239 I CA 1.594 62.767 61.300 -0.213 0.000 1.363 239 I CB -0.215 37.768 38.000 -0.028 0.000 1.051 239 I HN 0.276 nan 8.210 nan 0.000 0.413 240 L N -0.591 120.473 121.223 -0.266 0.000 2.109 240 L HA -0.254 4.086 4.340 -0.000 0.000 0.207 240 L C 2.610 179.263 176.870 -0.361 0.000 1.086 240 L CA 1.593 56.105 54.840 -0.547 0.000 0.760 240 L CB -0.340 41.152 42.059 -0.945 0.000 0.910 240 L HN 0.269 nan 8.230 nan 0.000 0.437 241 Y N 0.780 120.842 120.300 -0.397 0.000 2.242 241 Y HA -0.263 4.287 4.550 -0.000 0.000 0.291 241 Y C 2.804 178.582 175.900 -0.202 0.000 1.137 241 Y CA 2.212 60.108 58.100 -0.339 0.000 1.181 241 Y CB -0.229 37.984 38.460 -0.412 0.000 0.989 241 Y HN 0.355 nan 8.280 nan 0.000 0.527 242 T N -1.929 112.646 114.554 0.034 0.000 2.812 242 T HA -0.160 4.190 4.350 -0.000 0.000 0.264 242 T C 1.952 176.649 174.700 -0.006 0.000 1.042 242 T CA 1.428 63.572 62.100 0.073 0.000 1.140 242 T CB -0.872 68.099 68.868 0.171 0.000 0.870 242 T HN 0.371 nan 8.240 nan 0.000 0.445 243 L N 1.419 122.622 121.223 -0.033 0.000 2.083 243 L HA 0.011 4.350 4.340 -0.000 0.000 0.209 243 L C 2.893 179.735 176.870 -0.047 0.000 1.083 243 L CA 1.402 56.238 54.840 -0.007 0.000 0.752 243 L CB -0.418 41.636 42.059 -0.008 0.000 0.899 243 L HN 0.391 nan 8.230 nan 0.000 0.433 244 V N -3.775 116.053 119.914 -0.145 0.000 3.590 244 V HA 0.067 4.186 4.120 -0.000 0.000 0.265 244 V C 1.776 177.825 176.094 -0.074 0.000 1.239 244 V CA 1.191 63.423 62.300 -0.112 0.000 1.117 244 V CB 0.568 32.302 31.823 -0.147 0.000 0.818 244 V HN 0.458 nan 8.190 nan 0.000 0.451 245 S N -1.453 114.155 115.700 -0.153 0.000 2.604 245 S HA 0.450 4.920 4.470 -0.000 0.000 0.235 245 S C 1.772 176.355 174.600 -0.028 0.000 1.043 245 S CA 1.023 59.171 58.200 -0.087 0.000 0.997 245 S CB 0.833 63.794 63.200 -0.398 0.000 0.956 245 S HN 1.735 nan 8.310 nan 0.000 0.535 246 G N 1.401 110.189 108.800 -0.021 0.000 2.284 246 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.247 246 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.247 246 G C 0.234 175.163 174.900 0.048 0.000 1.012 246 G CA 0.378 45.483 45.100 0.009 0.000 0.618 246 G HN 1.568 nan 8.290 nan 0.000 0.521 247 S N -0.057 115.694 115.700 0.085 0.000 2.638 247 S HA 0.824 5.294 4.470 -0.000 0.000 0.302 247 S C -0.077 174.673 174.600 0.250 0.000 1.096 247 S CA -1.052 57.241 58.200 0.155 0.000 0.953 247 S CB 2.303 65.586 63.200 0.138 0.000 1.107 247 S HN 0.592 nan 8.310 nan 0.000 0.503 248 L N 1.973 123.329 121.223 0.221 0.000 2.439 248 L HA 0.299 4.639 4.340 -0.000 0.000 0.269 248 L C -1.124 175.707 176.870 -0.064 0.000 1.179 248 L CA -1.754 53.181 54.840 0.159 0.000 0.828 248 L CB 0.583 42.760 42.059 0.197 0.000 1.106 248 L HN 0.587 nan 8.230 nan 0.000 0.467 249 P HA -0.032 nan 4.420 nan 0.000 0.231 249 P C -0.364 176.268 177.300 -1.114 0.000 1.168 249 P CA 0.939 63.230 63.100 -1.349 0.000 0.779 249 P CB 0.241 30.591 31.700 -2.251 0.000 0.844 250 F N -0.095 119.788 119.950 -0.113 0.000 2.536 250 F HA 0.542 5.069 4.527 -0.000 0.000 0.322 250 F C 0.243 176.059 175.800 0.027 0.000 1.144 250 F CA -0.954 57.034 58.000 -0.021 0.000 0.924 250 F CB 1.573 40.578 39.000 0.007 0.000 1.181 250 F HN -0.281 nan 8.300 nan 0.000 0.438 251 D N 0.514 121.015 120.400 0.168 0.000 2.636 251 D HA 0.826 5.466 4.640 -0.000 0.000 0.275 251 D C -0.710 175.650 176.300 0.101 0.000 1.130 251 D CA -0.439 53.644 54.000 0.139 0.000 1.031 251 D CB 2.704 43.580 40.800 0.125 0.000 1.451 251 D HN 0.788 nan 8.370 nan 0.000 0.505 252 G N -0.203 108.648 108.800 0.085 0.000 2.519 252 G HA2 0.260 4.220 3.960 -0.000 0.000 0.292 252 G HA3 0.260 4.220 3.960 -0.000 0.000 0.292 252 G C -0.172 174.764 174.900 0.060 0.000 1.507 252 G CA -0.307 44.830 45.100 0.061 0.000 0.806 252 G HN 0.343 nan 8.290 nan 0.000 0.523 253 Q N -0.337 119.492 119.800 0.049 0.000 2.020 253 Q HA -0.039 4.301 4.340 -0.000 0.000 0.202 253 Q C 1.300 177.326 176.000 0.043 0.000 0.982 253 Q CA 2.091 57.921 55.803 0.046 0.000 0.838 253 Q CB -0.055 28.705 28.738 0.037 0.000 0.899 253 Q HN 0.758 nan 8.270 nan 0.000 0.423 254 N N -1.414 117.308 118.700 0.036 0.000 2.459 254 N HA 0.162 4.902 4.740 -0.000 0.000 0.288 254 N C 0.244 175.778 175.510 0.039 0.000 1.186 254 N CA -0.574 52.497 53.050 0.035 0.000 0.917 254 N CB 0.750 39.252 38.487 0.025 0.000 1.219 254 N HN 0.013 nan 8.380 nan 0.000 0.525 255 L N 0.415 121.667 121.223 0.049 0.000 2.042 255 L HA -0.088 4.252 4.340 -0.000 0.000 0.210 255 L C 2.479 179.367 176.870 0.029 0.000 1.076 255 L CA 2.733 57.613 54.840 0.066 0.000 0.749 255 L CB -1.194 40.918 42.059 0.089 0.000 0.893 255 L HN 0.800 nan 8.230 nan 0.000 0.432 256 K N -0.465 119.945 120.400 0.016 0.000 2.103 256 K HA -0.219 4.101 4.320 -0.000 0.000 0.207 256 K C 2.104 178.685 176.600 -0.033 0.000 1.048 256 K CA 1.839 58.122 56.287 -0.007 0.000 0.930 256 K CB -0.999 31.500 32.500 -0.002 0.000 0.716 256 K HN 0.702 nan 8.250 nan 0.000 0.444 257 E N -0.193 119.997 120.200 -0.017 0.000 2.072 257 E HA -0.047 4.303 4.350 -0.000 0.000 0.191 257 E C 2.121 178.692 176.600 -0.048 0.000 0.985 257 E CA 0.803 57.192 56.400 -0.019 0.000 0.801 257 E CB -0.061 29.643 29.700 0.007 0.000 0.750 257 E HN 0.501 nan 8.360 nan 0.000 0.452 258 L N 0.768 121.959 121.223 -0.054 0.000 2.012 258 L HA -0.242 4.098 4.340 -0.000 0.000 0.210 258 L C 2.858 179.522 176.870 -0.344 0.000 1.073 258 L CA 1.469 56.237 54.840 -0.121 0.000 0.748 258 L CB -0.295 41.728 42.059 -0.060 0.000 0.891 258 L HN 0.123 nan 8.230 nan 0.000 0.431 259 R N 0.041 120.319 120.500 -0.370 0.000 2.083 259 R HA -0.209 4.131 4.340 -0.000 0.000 0.237 259 R C 2.167 178.237 176.300 -0.383 0.000 1.137 259 R CA 1.963 57.739 56.100 -0.540 0.000 0.951 259 R CB -0.142 30.035 30.300 -0.205 0.000 0.851 259 R HN 0.597 nan 8.270 nan 0.000 0.434 260 E N -0.655 119.418 120.200 -0.212 0.000 2.208 260 E HA -0.190 4.160 4.350 -0.000 0.000 0.193 260 E C 1.979 178.495 176.600 -0.141 0.000 0.988 260 E CA 0.656 56.967 56.400 -0.148 0.000 0.828 260 E CB -0.098 29.554 29.700 -0.080 0.000 0.763 260 E HN 0.199 nan 8.360 nan 0.000 0.478 261 R N 1.110 121.528 120.500 -0.137 0.000 2.062 261 R HA -0.013 4.327 4.340 -0.000 0.000 0.226 261 R C 2.433 178.600 176.300 -0.222 0.000 1.125 261 R CA 0.996 57.066 56.100 -0.051 0.000 0.966 261 R CB -0.475 29.869 30.300 0.072 0.000 0.861 261 R HN 0.016 nan 8.270 nan 0.000 0.433 262 V N 1.262 120.881 119.914 -0.493 0.000 2.252 262 V HA -0.301 3.819 4.120 -0.000 0.000 0.249 262 V C 2.156 177.888 176.094 -0.604 0.000 1.056 262 V CA 2.037 63.809 62.300 -0.879 0.000 1.022 262 V CB -0.514 30.810 31.823 -0.832 0.000 0.641 262 V HN 0.311 nan 8.190 nan 0.000 0.445 263 L N -0.874 120.095 121.223 -0.423 0.000 2.275 263 L HA -0.106 4.234 4.340 -0.000 0.000 0.215 263 L C 2.691 179.467 176.870 -0.157 0.000 1.119 263 L CA 1.143 55.818 54.840 -0.274 0.000 0.790 263 L CB -0.627 41.308 42.059 -0.207 0.000 0.919 263 L HN 0.205 nan 8.230 nan 0.000 0.443 264 R N 0.578 121.007 120.500 -0.118 0.000 2.093 264 R HA -0.050 4.290 4.340 -0.000 0.000 0.224 264 R C 1.590 177.917 176.300 0.043 0.000 1.101 264 R CA 1.036 57.121 56.100 -0.025 0.000 0.979 264 R CB -0.202 30.098 30.300 0.001 0.000 0.877 264 R HN 0.451 nan 8.270 nan 0.000 0.441 265 G N 1.409 110.241 108.800 0.055 0.000 2.189 265 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.267 265 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.267 265 G C -0.136 175.059 174.900 0.491 0.000 0.975 265 G CA 0.526 45.784 45.100 0.264 0.000 0.644 265 G HN 0.305 nan 8.290 nan 0.000 0.537 266 K N 0.206 120.815 120.400 0.347 0.000 2.368 266 K HA 0.486 4.806 4.320 -0.000 0.000 0.282 266 K C -0.077 176.694 176.600 0.285 0.000 1.035 266 K CA 0.190 56.608 56.287 0.217 0.000 0.973 266 K CB 0.388 32.932 32.500 0.073 0.000 0.957 266 K HN 0.633 nan 8.250 nan 0.000 0.474 267 Y N -0.937 119.354 120.300 -0.015 0.000 2.571 267 Y HA 0.385 4.935 4.550 -0.000 0.000 0.341 267 Y C -0.631 175.186 175.900 -0.137 0.000 1.076 267 Y CA -1.515 56.435 58.100 -0.250 0.000 1.029 267 Y CB 0.913 38.918 38.460 -0.759 0.000 1.308 267 Y HN 0.375 nan 8.280 nan 0.000 0.461 268 R N 2.915 123.391 120.500 -0.040 0.000 2.389 268 R HA 0.333 4.673 4.340 -0.000 0.000 0.295 268 R C -1.244 175.094 176.300 0.063 0.000 1.075 268 R CA -0.390 55.703 56.100 -0.012 0.000 1.005 268 R CB 0.499 30.820 30.300 0.035 0.000 0.987 268 R HN 0.756 nan 8.270 nan 0.000 0.452 269 I N 7.306 127.842 120.570 -0.056 0.000 2.297 269 I HA 0.283 4.453 4.170 -0.000 0.000 0.291 269 I C -1.912 174.088 176.117 -0.194 0.000 1.033 269 I CA -3.292 57.956 61.300 -0.087 0.000 1.253 269 I CB 0.694 38.622 38.000 -0.120 0.000 1.396 269 I HN 0.509 nan 8.210 nan 0.000 0.476 270 P HA 0.048 nan 4.420 nan 0.000 0.268 270 P C 1.006 177.890 177.300 -0.694 0.000 1.205 270 P CA -0.200 62.512 63.100 -0.646 0.000 0.771 270 P CB 0.273 31.220 31.700 -1.255 0.000 0.858 271 F N 1.638 121.377 119.950 -0.352 0.000 2.236 271 F HA -0.227 4.300 4.527 -0.000 0.000 0.302 271 F C 1.622 177.309 175.800 -0.190 0.000 1.073 271 F CA 0.863 58.749 58.000 -0.190 0.000 1.336 271 F CB -1.759 37.208 39.000 -0.055 0.000 1.040 271 F HN 0.349 nan 8.300 nan 0.000 0.507 272 Y N 0.094 119.845 120.300 -0.914 0.000 2.544 272 Y HA 0.246 4.795 4.550 -0.000 0.000 0.286 272 Y C 1.364 177.134 175.900 -0.218 0.000 1.141 272 Y CA -0.991 56.831 58.100 -0.464 0.000 1.299 272 Y CB -1.202 36.907 38.460 -0.585 0.000 1.030 272 Y HN 0.216 nan 8.280 nan 0.000 0.543 273 M N 2.927 122.264 119.600 -0.439 0.000 2.246 273 M HA 0.165 4.645 4.480 -0.000 0.000 0.350 273 M C 0.499 176.734 176.300 -0.108 0.000 1.406 273 M CA -0.098 55.059 55.300 -0.238 0.000 1.089 273 M CB 0.491 32.857 32.600 -0.389 0.000 1.782 273 M HN 0.420 nan 8.290 nan 0.000 0.457 274 S N 2.831 118.527 115.700 -0.006 0.000 2.572 274 S HA -0.010 4.460 4.470 -0.000 0.000 0.267 274 S C 1.243 175.843 174.600 -0.001 0.000 1.361 274 S CA -0.029 58.196 58.200 0.041 0.000 1.009 274 S CB 0.581 63.870 63.200 0.149 0.000 0.888 274 S HN 0.891 nan 8.310 nan 0.000 0.553 275 T N -1.290 113.281 114.554 0.027 0.000 2.867 275 T HA -0.120 4.230 4.350 -0.000 0.000 0.268 275 T C 1.087 175.802 174.700 0.026 0.000 1.057 275 T CA 1.398 63.505 62.100 0.012 0.000 1.136 275 T CB -0.777 68.102 68.868 0.019 0.000 0.874 275 T HN 0.578 nan 8.240 nan 0.000 0.466 276 D N 0.591 121.049 120.400 0.097 0.000 2.133 276 D HA -0.094 4.546 4.640 -0.000 0.000 0.195 276 D C 2.264 178.576 176.300 0.019 0.000 0.997 276 D CA 1.254 55.351 54.000 0.162 0.000 0.840 276 D CB -0.927 40.081 40.800 0.348 0.000 0.947 276 D HN 0.533 nan 8.370 nan 0.000 0.452 277 C N 0.889 120.078 119.300 -0.186 0.000 2.446 277 C HA -0.023 4.437 4.460 -0.000 0.000 0.279 277 C C 2.492 177.224 174.990 -0.431 0.000 1.366 277 C CA 0.795 59.361 59.018 -0.754 0.000 1.763 277 C CB -0.868 26.434 27.740 -0.729 0.000 1.929 277 C HN 0.328 nan 8.230 nan 0.000 0.509 278 E N 0.595 120.668 120.200 -0.211 0.000 2.051 278 E HA -0.141 4.209 4.350 -0.000 0.000 0.189 278 E C 1.785 178.340 176.600 -0.075 0.000 0.979 278 E CA 1.390 57.716 56.400 -0.124 0.000 0.803 278 E CB -0.330 29.322 29.700 -0.080 0.000 0.761 278 E HN 0.776 nan 8.360 nan 0.000 0.451 279 N N 0.806 119.475 118.700 -0.051 0.000 2.223 279 N HA -0.136 4.604 4.740 -0.000 0.000 0.185 279 N C 2.010 177.504 175.510 -0.026 0.000 1.016 279 N CA 0.717 53.758 53.050 -0.015 0.000 0.863 279 N CB -0.041 38.456 38.487 0.017 0.000 0.983 279 N HN 0.169 nan 8.380 nan 0.000 0.429 280 L N 0.900 122.073 121.223 -0.083 0.000 2.056 280 L HA -0.090 4.250 4.340 -0.000 0.000 0.207 280 L C 1.908 178.714 176.870 -0.106 0.000 1.078 280 L CA 1.085 55.879 54.840 -0.076 0.000 0.749 280 L CB -0.130 41.821 42.059 -0.180 0.000 0.901 280 L HN 0.254 nan 8.230 nan 0.000 0.433 281 L N -0.272 120.849 121.223 -0.170 0.000 2.191 281 L HA -0.239 4.101 4.340 -0.000 0.000 0.212 281 L C 2.401 179.245 176.870 -0.044 0.000 1.103 281 L CA 1.121 55.870 54.840 -0.152 0.000 0.769 281 L CB -0.356 41.624 42.059 -0.132 0.000 0.908 281 L HN 0.234 nan 8.230 nan 0.000 0.438 282 K N 0.152 120.560 120.400 0.013 0.000 2.442 282 K HA -0.120 4.200 4.320 -0.000 0.000 0.198 282 K C 1.345 177.968 176.600 0.039 0.000 1.042 282 K CA 0.823 57.142 56.287 0.054 0.000 0.958 282 K CB 0.096 32.623 32.500 0.046 0.000 0.766 282 K HN 0.357 nan 8.250 nan 0.000 0.474 283 K N -0.197 120.214 120.400 0.020 0.000 2.358 283 K HA 0.177 4.497 4.320 -0.000 0.000 0.200 283 K C 1.288 177.907 176.600 0.032 0.000 1.030 283 K CA -0.023 56.285 56.287 0.036 0.000 1.097 283 K CB 0.622 33.148 32.500 0.043 0.000 0.862 283 K HN -0.006 nan 8.250 nan 0.000 0.534 284 L N -0.056 121.157 121.223 -0.015 0.000 2.453 284 L HA 0.176 4.516 4.340 -0.000 0.000 0.190 284 L C 0.921 177.705 176.870 -0.143 0.000 1.093 284 L CA 0.009 54.816 54.840 -0.056 0.000 0.834 284 L CB 0.054 42.046 42.059 -0.112 0.000 1.090 284 L HN 0.024 nan 8.230 nan 0.000 0.489 285 L N 2.923 123.960 121.223 -0.310 0.000 2.697 285 L HA 0.102 4.442 4.340 -0.000 0.000 0.239 285 L C -0.196 176.683 176.870 0.016 0.000 1.430 285 L CA -0.237 54.263 54.840 -0.567 0.000 1.193 285 L CB -0.319 41.272 42.059 -0.779 0.000 1.516 285 L HN 0.070 nan 8.230 nan 0.000 0.439 286 V N 0.141 120.216 119.914 0.267 0.000 2.513 286 V HA 0.274 4.394 4.120 -0.000 0.000 0.299 286 V C 0.976 177.331 176.094 0.436 0.000 1.035 286 V CA -0.522 61.980 62.300 0.335 0.000 0.889 286 V CB 2.093 34.023 31.823 0.178 0.000 0.988 286 V HN 0.449 nan 8.190 nan 0.000 0.440 287 L N 3.195 124.595 121.223 0.296 0.000 2.056 287 L HA 0.039 4.379 4.340 -0.000 0.000 0.207 287 L C 1.477 178.360 176.870 0.022 0.000 1.078 287 L CA 1.066 55.958 54.840 0.086 0.000 0.749 287 L CB -0.335 41.739 42.059 0.025 0.000 0.901 287 L HN 0.810 nan 8.230 nan 0.000 0.433 288 N N 0.513 119.245 118.700 0.053 0.000 2.411 288 N HA 0.061 4.801 4.740 -0.000 0.000 0.259 288 N C -1.882 173.650 175.510 0.036 0.000 1.103 288 N CA -1.826 51.238 53.050 0.023 0.000 0.954 288 N CB 1.436 39.937 38.487 0.023 0.000 1.085 288 N HN -0.162 nan 8.380 nan 0.000 0.485 289 P HA -0.130 nan 4.420 nan 0.000 0.217 289 P C 1.304 178.613 177.300 0.014 0.000 1.148 289 P CA 1.164 64.273 63.100 0.015 0.000 0.828 289 P CB 0.006 31.691 31.700 -0.026 0.000 0.783 290 I N -3.747 116.826 120.570 0.005 0.000 3.251 290 I HA 0.018 4.188 4.170 -0.000 0.000 0.277 290 I C 1.173 177.300 176.117 0.017 0.000 1.268 290 I CA 1.029 62.331 61.300 0.004 0.000 1.449 290 I CB -0.473 37.523 38.000 -0.005 0.000 1.083 290 I HN -0.181 nan 8.210 nan 0.000 0.464 291 K N 1.925 122.344 120.400 0.031 0.000 2.404 291 K HA 0.207 4.527 4.320 -0.000 0.000 0.194 291 K C 0.361 176.993 176.600 0.055 0.000 1.023 291 K CA -0.093 56.218 56.287 0.040 0.000 1.094 291 K CB -0.039 32.488 32.500 0.045 0.000 0.841 291 K HN 0.443 nan 8.250 nan 0.000 0.523 292 R N 1.323 121.862 120.500 0.065 0.000 2.694 292 R HA 0.106 4.446 4.340 -0.000 0.000 0.268 292 R C 0.845 177.176 176.300 0.052 0.000 1.061 292 R CA 0.006 56.152 56.100 0.077 0.000 1.133 292 R CB 0.054 30.417 30.300 0.106 0.000 1.020 292 R HN 0.025 nan 8.270 nan 0.000 0.475 293 G N 0.765 109.596 108.800 0.051 0.000 2.630 293 G HA2 0.041 4.001 3.960 -0.000 0.000 0.236 293 G HA3 0.041 4.001 3.960 -0.000 0.000 0.236 293 G C 0.070 174.990 174.900 0.032 0.000 1.248 293 G CA -0.471 44.654 45.100 0.042 0.000 0.844 293 G HN 0.619 nan 8.290 nan 0.000 0.588 294 S N 0.536 116.250 115.700 0.022 0.000 2.632 294 S HA 0.272 4.742 4.470 -0.000 0.000 0.271 294 S C 1.609 176.219 174.600 0.017 0.000 1.260 294 S CA -0.871 57.334 58.200 0.008 0.000 1.010 294 S CB 1.345 64.546 63.200 0.001 0.000 0.965 294 S HN 0.449 nan 8.310 nan 0.000 0.534 295 L N 0.296 121.524 121.223 0.008 0.000 2.089 295 L HA -0.207 4.133 4.340 -0.000 0.000 0.213 295 L C 2.364 179.247 176.870 0.023 0.000 1.079 295 L CA 1.679 56.527 54.840 0.015 0.000 0.758 295 L CB -0.803 41.269 42.059 0.022 0.000 0.891 295 L HN 0.672 nan 8.230 nan 0.000 0.433 296 E N -0.457 119.757 120.200 0.024 0.000 2.170 296 E HA -0.130 4.219 4.350 -0.000 0.000 0.191 296 E C 2.162 178.783 176.600 0.034 0.000 0.981 296 E CA 0.548 56.967 56.400 0.032 0.000 0.830 296 E CB -0.122 29.596 29.700 0.030 0.000 0.775 296 E HN 0.440 nan 8.360 nan 0.000 0.470 297 Q N 0.163 119.983 119.800 0.033 0.000 2.002 297 Q HA -0.175 4.165 4.340 -0.000 0.000 0.204 297 Q C 1.910 177.944 176.000 0.056 0.000 0.988 297 Q CA 1.322 57.150 55.803 0.041 0.000 0.843 297 Q CB -0.222 28.539 28.738 0.038 0.000 0.908 297 Q HN 0.209 nan 8.270 nan 0.000 0.420 298 I N 0.677 121.283 120.570 0.060 0.000 2.113 298 I HA -0.348 3.822 4.170 -0.000 0.000 0.242 298 I C 2.251 178.419 176.117 0.084 0.000 1.057 298 I CA 1.768 63.120 61.300 0.086 0.000 1.314 298 I CB -1.127 36.914 38.000 0.069 0.000 1.022 298 I HN 0.399 nan 8.210 nan 0.000 0.408 299 M N -0.162 119.468 119.600 0.050 0.000 2.260 299 M HA -0.210 4.270 4.480 -0.000 0.000 0.261 299 M C 1.263 177.595 176.300 0.052 0.000 1.066 299 M CA 1.498 56.823 55.300 0.042 0.000 1.082 299 M CB -0.338 32.280 32.600 0.030 0.000 1.388 299 M HN 0.113 nan 8.290 nan 0.000 0.419 300 K N 0.259 120.694 120.400 0.059 0.000 2.397 300 K HA 0.144 4.464 4.320 -0.000 0.000 0.202 300 K C -0.362 176.285 176.600 0.078 0.000 1.022 300 K CA 0.043 56.365 56.287 0.058 0.000 1.141 300 K CB -0.613 31.915 32.500 0.047 0.000 0.857 300 K HN 0.370 nan 8.250 nan 0.000 0.514 301 D N 0.746 121.211 120.400 0.107 0.000 2.419 301 D HA -0.057 4.583 4.640 -0.000 0.000 0.236 301 D C 1.383 177.772 176.300 0.148 0.000 1.165 301 D CA 0.002 54.085 54.000 0.137 0.000 0.882 301 D CB 1.001 41.912 40.800 0.184 0.000 1.201 301 D HN -0.094 nan 8.370 nan 0.000 0.443 302 R N 2.193 122.784 120.500 0.151 0.000 2.070 302 R HA -0.117 4.223 4.340 -0.000 0.000 0.233 302 R C 1.887 178.294 176.300 0.179 0.000 1.137 302 R CA 1.853 58.036 56.100 0.138 0.000 0.945 302 R CB -0.608 29.768 30.300 0.128 0.000 0.845 302 R HN 0.809 nan 8.270 nan 0.000 0.430 303 W N 0.444 121.768 121.300 0.039 0.000 2.338 303 W HA -0.230 4.430 4.660 -0.000 0.000 0.304 303 W C 1.994 178.548 176.519 0.058 0.000 1.212 303 W CA 1.859 59.227 57.345 0.038 0.000 1.264 303 W CB -0.292 29.178 29.460 0.017 0.000 1.142 303 W HN 0.173 nan 8.180 nan 0.000 0.512 304 M N 1.014 120.835 119.600 0.369 0.000 2.337 304 M HA -0.215 4.265 4.480 -0.000 0.000 0.261 304 M C 0.868 177.112 176.300 -0.093 0.000 1.067 304 M CA 1.870 57.284 55.300 0.191 0.000 1.074 304 M CB -0.454 32.298 32.600 0.254 0.000 1.395 304 M HN -0.037 nan 8.290 nan 0.000 0.431 305 N N -0.920 117.753 118.700 -0.046 0.000 2.171 305 N HA 0.145 4.885 4.740 -0.000 0.000 0.212 305 N C -0.603 174.924 175.510 0.028 0.000 1.184 305 N CA 0.012 53.057 53.050 -0.009 0.000 0.888 305 N CB 0.704 39.210 38.487 0.031 0.000 1.038 305 N HN 0.115 nan 8.380 nan 0.000 0.517 306 V N 1.186 121.059 119.914 -0.069 0.000 2.681 306 V HA 0.025 4.145 4.120 -0.000 0.000 0.306 306 V C 1.582 177.662 176.094 -0.023 0.000 1.077 306 V CA 1.424 63.679 62.300 -0.075 0.000 1.224 306 V CB 0.121 31.834 31.823 -0.184 0.000 0.879 306 V HN 0.638 nan 8.190 nan 0.000 0.494 307 G N 4.291 113.059 108.800 -0.055 0.000 2.184 307 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.264 307 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.264 307 G C 0.109 174.843 174.900 -0.277 0.000 0.975 307 G CA 0.594 45.596 45.100 -0.163 0.000 0.642 307 G HN 1.012 nan 8.290 nan 0.000 0.536 308 H N -0.680 118.352 119.070 -0.064 0.000 2.779 308 H HA 0.452 5.008 4.556 -0.000 0.000 0.230 308 H C 1.155 176.466 175.328 -0.028 0.000 1.365 308 H CA -0.128 55.894 56.048 -0.044 0.000 1.086 308 H CB 0.625 30.359 29.762 -0.046 0.000 2.038 308 H HN 0.307 nan 8.280 nan 0.000 0.558 309 E N 0.590 120.816 120.200 0.044 0.000 2.274 309 E HA -0.087 4.263 4.350 -0.000 0.000 0.194 309 E C 0.263 176.882 176.600 0.031 0.000 0.996 309 E CA 0.909 57.329 56.400 0.033 0.000 0.840 309 E CB 0.259 29.966 29.700 0.013 0.000 0.772 309 E HN 0.495 nan 8.360 nan 0.000 0.491 310 E N 0.197 120.413 120.200 0.027 0.000 3.385 310 E HA 0.140 4.490 4.350 -0.000 0.000 0.206 310 E C -0.940 175.682 176.600 0.037 0.000 0.997 310 E CA -0.134 56.282 56.400 0.028 0.000 1.278 310 E CB 0.073 29.781 29.700 0.014 0.000 1.165 310 E HN 0.235 nan 8.360 nan 0.000 0.452 311 E N 0.172 120.414 120.200 0.071 0.000 3.898 311 E HA 0.217 4.567 4.350 -0.000 0.000 0.219 311 E C -0.646 176.012 176.600 0.098 0.000 1.207 311 E CA -0.431 56.022 56.400 0.087 0.000 1.240 311 E CB 0.686 30.458 29.700 0.119 0.000 1.239 311 E HN 0.061 nan 8.360 nan 0.000 0.422 312 E N 2.042 122.276 120.200 0.058 0.000 2.223 312 E HA 0.099 4.449 4.350 -0.000 0.000 0.282 312 E C -0.329 176.280 176.600 0.015 0.000 1.046 312 E CA -0.837 55.586 56.400 0.038 0.000 0.857 312 E CB 0.876 30.598 29.700 0.036 0.000 1.055 312 E HN 0.341 nan 8.360 nan 0.000 0.409 313 L N 5.852 127.065 121.223 -0.017 0.000 2.640 313 L HA -0.096 4.244 4.340 -0.000 0.000 0.280 313 L C -0.160 176.721 176.870 0.018 0.000 1.229 313 L CA 1.195 56.026 54.840 -0.016 0.000 0.919 313 L CB -0.054 41.980 42.059 -0.040 0.000 1.168 313 L HN 0.470 nan 8.230 nan 0.000 0.496 314 K N 4.487 124.908 120.400 0.034 0.000 2.482 314 K HA 0.692 5.012 4.320 -0.000 0.000 0.257 314 K C -2.852 173.797 176.600 0.083 0.000 0.969 314 K CA -2.077 54.239 56.287 0.048 0.000 0.842 314 K CB 1.063 33.584 32.500 0.035 0.000 1.359 314 K HN 0.213 nan 8.250 nan 0.000 0.441 315 P HA -0.109 nan 4.420 nan 0.000 0.262 315 P C -1.141 176.273 177.300 0.191 0.000 1.182 315 P CA 0.129 63.321 63.100 0.154 0.000 0.761 315 P CB -0.009 31.769 31.700 0.130 0.000 0.795 316 Y N 3.523 123.907 120.300 0.139 0.000 2.610 316 Y HA 0.190 4.740 4.550 -0.000 0.000 0.332 316 Y C 0.561 176.522 175.900 0.102 0.000 1.201 316 Y CA 0.419 58.566 58.100 0.079 0.000 1.465 316 Y CB 0.310 38.792 38.460 0.038 0.000 1.283 316 Y HN 0.369 nan 8.280 nan 0.000 0.563 317 T N 3.121 117.319 114.554 -0.593 0.000 2.823 317 T HA 0.405 4.755 4.350 -0.000 0.000 0.279 317 T C -0.733 173.507 174.700 -0.768 0.000 0.998 317 T CA -1.108 60.750 62.100 -0.404 0.000 0.994 317 T CB 1.199 69.933 68.868 -0.223 0.000 0.960 317 T HN 0.709 nan 8.240 nan 0.000 0.448 318 E N 3.926 123.957 120.200 -0.281 0.000 2.366 318 E HA 0.227 4.577 4.350 -0.000 0.000 0.266 318 E C -1.781 174.724 176.600 -0.157 0.000 1.015 318 E CA -1.464 54.864 56.400 -0.119 0.000 0.906 318 E CB 0.371 30.154 29.700 0.137 0.000 0.979 318 E HN 0.555 nan 8.360 nan 0.000 0.443 319 P HA -0.016 nan 4.420 nan 0.000 0.269 319 P C -0.453 176.808 177.300 -0.065 0.000 1.215 319 P CA -0.264 62.775 63.100 -0.101 0.000 0.780 319 P CB 0.620 32.286 31.700 -0.056 0.000 0.898 320 D N 2.601 122.955 120.400 -0.078 0.000 2.571 320 D HA 0.031 4.670 4.640 -0.000 0.000 0.231 320 D C -1.557 174.660 176.300 -0.139 0.000 1.133 320 D CA -0.137 53.804 54.000 -0.099 0.000 0.862 320 D CB -0.313 40.431 40.800 -0.093 0.000 1.179 320 D HN 0.326 nan 8.370 nan 0.000 0.474 321 P HA 0.103 nan 4.420 nan 0.000 0.271 321 P C -0.547 176.479 177.300 -0.456 0.000 1.216 321 P CA -0.275 62.566 63.100 -0.432 0.000 0.776 321 P CB 0.694 31.860 31.700 -0.889 0.000 0.881 322 D N 2.176 122.443 120.400 -0.222 0.000 2.514 322 D HA 0.188 4.828 4.640 -0.000 0.000 0.267 322 D C 0.221 176.641 176.300 0.201 0.000 1.165 322 D CA -0.591 53.390 54.000 -0.032 0.000 0.958 322 D CB -0.719 40.120 40.800 0.066 0.000 0.992 322 D HN 0.227 nan 8.370 nan 0.000 0.506 323 F N 0.580 120.540 119.950 0.018 0.000 2.780 323 F HA 0.132 4.659 4.527 -0.000 0.000 0.299 323 F C 1.056 176.814 175.800 -0.069 0.000 1.146 323 F CA -0.254 57.665 58.000 -0.135 0.000 1.428 323 F CB 0.357 39.246 39.000 -0.186 0.000 1.115 323 F HN 0.119 nan 8.300 nan 0.000 0.583 324 N N 0.747 119.579 118.700 0.220 0.000 2.598 324 N HA 0.012 4.752 4.740 -0.000 0.000 0.309 324 N C -0.977 174.645 175.510 0.187 0.000 1.645 324 N CA -0.003 53.148 53.050 0.168 0.000 0.936 324 N CB 0.118 38.663 38.487 0.097 0.000 1.323 324 N HN 0.051 nan 8.380 nan 0.000 0.497 325 D N 1.309 121.883 120.400 0.291 0.000 2.344 325 D HA 0.016 4.656 4.640 -0.000 0.000 0.253 325 D C 1.533 177.905 176.300 0.120 0.000 1.255 325 D CA -0.016 54.079 54.000 0.158 0.000 0.894 325 D CB 0.888 41.742 40.800 0.089 0.000 1.067 325 D HN 0.279 nan 8.370 nan 0.000 0.492 326 T N 1.617 116.218 114.554 0.079 0.000 2.833 326 T HA -0.202 4.148 4.350 -0.000 0.000 0.269 326 T C 1.629 176.356 174.700 0.045 0.000 1.054 326 T CA 0.961 63.101 62.100 0.066 0.000 1.135 326 T CB -0.115 68.782 68.868 0.048 0.000 0.869 326 T HN 0.370 nan 8.240 nan 0.000 0.466 327 K N 1.183 121.595 120.400 0.021 0.000 2.001 327 K HA -0.112 4.207 4.320 -0.000 0.000 0.214 327 K C 2.773 179.367 176.600 -0.011 0.000 1.050 327 K CA 1.708 57.994 56.287 -0.001 0.000 0.934 327 K CB -0.275 32.213 32.500 -0.020 0.000 0.718 327 K HN 0.338 nan 8.250 nan 0.000 0.443 328 R N 0.587 121.055 120.500 -0.054 0.000 2.120 328 R HA -0.056 4.284 4.340 -0.000 0.000 0.234 328 R C 2.390 178.709 176.300 0.031 0.000 1.123 328 R CA 1.162 57.201 56.100 -0.102 0.000 0.975 328 R CB -0.345 29.716 30.300 -0.397 0.000 0.866 328 R HN 0.253 nan 8.270 nan 0.000 0.446 329 I N 0.745 121.382 120.570 0.111 0.000 2.315 329 I HA -0.232 3.938 4.170 -0.000 0.000 0.248 329 I C 1.449 177.624 176.117 0.096 0.000 1.117 329 I CA 1.155 62.539 61.300 0.140 0.000 1.404 329 I CB -0.211 37.874 38.000 0.141 0.000 1.071 329 I HN 0.072 nan 8.210 nan 0.000 0.419 330 D N 0.936 121.377 120.400 0.068 0.000 2.117 330 D HA -0.098 4.542 4.640 -0.000 0.000 0.198 330 D C 2.247 178.582 176.300 0.058 0.000 0.982 330 D CA 1.224 55.257 54.000 0.055 0.000 0.828 330 D CB -0.107 40.715 40.800 0.037 0.000 0.967 330 D HN 0.294 nan 8.370 nan 0.000 0.464 331 I N 0.361 120.961 120.570 0.050 0.000 2.226 331 I HA -0.242 3.928 4.170 -0.000 0.000 0.245 331 I C 2.373 178.551 176.117 0.102 0.000 1.100 331 I CA 0.883 62.215 61.300 0.052 0.000 1.374 331 I CB -0.115 37.901 38.000 0.027 0.000 1.057 331 I HN -0.022 nan 8.210 nan 0.000 0.413 332 M N -0.570 119.111 119.600 0.135 0.000 2.254 332 M HA -0.141 4.338 4.480 -0.000 0.000 0.265 332 M C 2.327 178.812 176.300 0.309 0.000 1.066 332 M CA 1.254 56.719 55.300 0.275 0.000 1.123 332 M CB -0.233 32.482 32.600 0.192 0.000 1.388 332 M HN 0.093 nan 8.290 nan 0.000 0.425 333 V N 0.209 120.230 119.914 0.178 0.000 2.307 333 V HA -0.218 3.902 4.120 -0.000 0.000 0.245 333 V C 2.311 178.454 176.094 0.080 0.000 1.045 333 V CA 2.247 64.626 62.300 0.131 0.000 1.024 333 V CB -1.030 30.846 31.823 0.089 0.000 0.651 333 V HN 0.493 nan 8.190 nan 0.000 0.449 334 T N 0.189 114.783 114.554 0.067 0.000 2.721 334 T HA -0.292 4.058 4.350 -0.000 0.000 0.268 334 T C 1.705 176.416 174.700 0.019 0.000 1.038 334 T CA 1.935 64.056 62.100 0.035 0.000 1.145 334 T CB -0.384 68.502 68.868 0.030 0.000 0.858 334 T HN 0.361 nan 8.240 nan 0.000 0.459 335 M N 0.380 120.014 119.600 0.057 0.000 2.630 335 M HA 0.178 4.658 4.480 -0.000 0.000 0.254 335 M C 1.781 177.985 176.300 -0.160 0.000 1.092 335 M CA 0.820 56.115 55.300 -0.007 0.000 1.087 335 M CB 0.028 32.699 32.600 0.118 0.000 1.453 335 M HN 0.515 nan 8.290 nan 0.000 0.509 336 G N 0.025 108.758 108.800 -0.113 0.000 2.148 336 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.203 336 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.203 336 G C -0.121 174.628 174.900 -0.252 0.000 0.993 336 G CA -0.715 44.267 45.100 -0.195 0.000 0.661 336 G HN 0.347 nan 8.290 nan 0.000 0.518 337 F N 1.152 121.105 119.950 0.004 0.000 2.370 337 F HA 0.715 5.242 4.527 -0.000 0.000 0.324 337 F C 0.930 176.733 175.800 0.005 0.000 1.116 337 F CA -0.064 57.940 58.000 0.006 0.000 1.123 337 F CB 1.258 40.267 39.000 0.015 0.000 1.238 337 F HN 0.259 nan 8.300 nan 0.000 0.536 338 A N 1.833 124.776 122.820 0.204 0.000 2.310 338 A HA 0.425 4.745 4.320 -0.000 0.000 0.299 338 A C 1.175 178.818 177.584 0.098 0.000 1.147 338 A CA -0.617 51.486 52.037 0.110 0.000 0.818 338 A CB 0.622 19.666 19.000 0.074 0.000 1.096 338 A HN 0.956 nan 8.150 nan 0.000 0.495 339 R N 0.357 120.897 120.500 0.066 0.000 2.159 339 R HA -0.139 4.201 4.340 -0.000 0.000 0.237 339 R C 0.617 176.927 176.300 0.017 0.000 1.131 339 R CA 1.860 57.987 56.100 0.044 0.000 0.982 339 R CB 0.067 30.389 30.300 0.037 0.000 0.868 339 R HN 0.808 nan 8.270 nan 0.000 0.453 340 D N -0.004 120.408 120.400 0.020 0.000 2.149 340 D HA -0.123 4.517 4.640 -0.000 0.000 0.206 340 D C 1.752 178.046 176.300 -0.009 0.000 0.967 340 D CA 1.267 55.269 54.000 0.002 0.000 0.848 340 D CB -0.075 40.729 40.800 0.007 0.000 0.998 340 D HN 0.411 nan 8.370 nan 0.000 0.474 341 E N 0.864 121.076 120.200 0.019 0.000 2.130 341 E HA -0.176 4.174 4.350 -0.000 0.000 0.196 341 E C 2.264 178.836 176.600 -0.046 0.000 0.998 341 E CA 0.855 57.264 56.400 0.014 0.000 0.806 341 E CB -0.495 29.250 29.700 0.076 0.000 0.738 341 E HN 0.277 nan 8.360 nan 0.000 0.459 342 I N 1.831 122.367 120.570 -0.058 0.000 2.142 342 I HA -0.290 3.880 4.170 -0.000 0.000 0.240 342 I C 2.752 178.730 176.117 -0.231 0.000 1.078 342 I CA 1.413 62.617 61.300 -0.159 0.000 1.343 342 I CB -0.462 37.468 38.000 -0.117 0.000 1.046 342 I HN 0.266 nan 8.210 nan 0.000 0.405 343 N N 0.695 119.295 118.700 -0.166 0.000 2.142 343 N HA -0.210 4.530 4.740 -0.000 0.000 0.186 343 N C 1.473 176.861 175.510 -0.203 0.000 1.023 343 N CA 1.757 54.693 53.050 -0.190 0.000 0.852 343 N CB -0.056 38.379 38.487 -0.087 0.000 0.998 343 N HN 0.277 nan 8.380 nan 0.000 0.424 344 D N 0.251 120.570 120.400 -0.135 0.000 2.133 344 D HA -0.136 4.504 4.640 -0.000 0.000 0.192 344 D C 1.831 178.028 176.300 -0.171 0.000 1.001 344 D CA 1.844 55.773 54.000 -0.118 0.000 0.844 344 D CB -0.131 40.627 40.800 -0.070 0.000 0.944 344 D HN 0.404 nan 8.370 nan 0.000 0.447 345 A N -0.449 122.250 122.820 -0.203 0.000 2.015 345 A HA -0.052 4.268 4.320 -0.000 0.000 0.219 345 A C 2.103 179.479 177.584 -0.347 0.000 1.163 345 A CA 0.810 52.715 52.037 -0.219 0.000 0.646 345 A CB -0.410 18.468 19.000 -0.204 0.000 0.806 345 A HN 0.221 nan 8.150 nan 0.000 0.448 346 L N -0.395 120.513 121.223 -0.525 0.000 2.102 346 L HA -0.026 4.314 4.340 -0.000 0.000 0.202 346 L C 2.527 178.890 176.870 -0.844 0.000 1.076 346 L CA 1.222 55.515 54.840 -0.911 0.000 0.761 346 L CB -0.498 40.690 42.059 -1.450 0.000 0.921 346 L HN 0.580 nan 8.230 nan 0.000 0.444 347 I N -2.831 117.423 120.570 -0.526 0.000 2.394 347 I HA -0.146 4.024 4.170 -0.000 0.000 0.251 347 I C 1.467 177.536 176.117 -0.080 0.000 1.136 347 I CA 1.374 62.586 61.300 -0.146 0.000 1.425 347 I CB -0.461 37.538 38.000 -0.001 0.000 1.079 347 I HN 0.222 nan 8.210 nan 0.000 0.425 348 N N 1.338 119.960 118.700 -0.129 0.000 2.314 348 N HA -0.013 4.727 4.740 -0.000 0.000 0.200 348 N C -0.240 175.235 175.510 -0.059 0.000 1.135 348 N CA 0.149 53.161 53.050 -0.063 0.000 0.835 348 N CB 0.084 38.539 38.487 -0.053 0.000 0.989 348 N HN 0.389 nan 8.380 nan 0.000 0.478 349 Q N 0.168 119.889 119.800 -0.131 0.000 2.431 349 Q HA -0.211 4.129 4.340 -0.000 0.000 0.344 349 Q C 0.512 176.471 176.000 -0.068 0.000 1.384 349 Q CA 0.660 56.380 55.803 -0.139 0.000 0.984 349 Q CB -1.301 27.461 28.738 0.040 0.000 1.204 349 Q HN 0.464 nan 8.270 nan 0.000 0.392 350 K N -0.886 119.442 120.400 -0.121 0.000 2.296 350 K HA -0.063 4.257 4.320 -0.000 0.000 0.200 350 K C 0.041 176.713 176.600 0.120 0.000 1.048 350 K CA 0.533 56.824 56.287 0.005 0.000 0.966 350 K CB 0.150 32.633 32.500 -0.028 0.000 0.754 350 K HN 0.372 nan 8.250 nan 0.000 0.466 351 Y N 0.890 121.190 120.300 0.000 0.000 4.177 351 Y HA -0.283 4.267 4.550 -0.000 0.000 0.227 351 Y C 0.062 175.995 175.900 0.055 0.000 1.154 351 Y CA 0.434 58.556 58.100 0.037 0.000 1.887 351 Y CB -2.366 36.120 38.460 0.042 0.000 1.594 351 Y HN 0.385 nan 8.280 nan 0.000 0.668 352 D N -1.059 119.403 120.400 0.102 0.000 2.539 352 D HA 0.199 4.839 4.640 -0.000 0.000 0.280 352 D C 1.250 177.617 176.300 0.112 0.000 1.208 352 D CA 0.103 54.167 54.000 0.108 0.000 1.088 352 D CB 0.220 41.060 40.800 0.066 0.000 1.149 352 D HN 0.288 nan 8.370 nan 0.000 0.596 353 E N -0.716 119.565 120.200 0.135 0.000 2.171 353 E HA -0.134 4.216 4.350 -0.000 0.000 0.197 353 E C 1.985 178.626 176.600 0.069 0.000 0.997 353 E CA 1.275 57.778 56.400 0.171 0.000 0.810 353 E CB -0.303 29.527 29.700 0.216 0.000 0.738 353 E HN 0.301 nan 8.360 nan 0.000 0.467 354 V N 1.524 121.412 119.914 -0.043 0.000 2.379 354 V HA -0.189 3.931 4.120 -0.000 0.000 0.243 354 V C 2.507 178.427 176.094 -0.291 0.000 1.035 354 V CA 1.621 63.710 62.300 -0.353 0.000 1.035 354 V CB -0.518 31.138 31.823 -0.279 0.000 0.673 354 V HN 0.201 nan 8.190 nan 0.000 0.457 355 M N 0.937 120.422 119.600 -0.190 0.000 2.149 355 M HA -0.162 4.318 4.480 -0.000 0.000 0.261 355 M C 2.037 178.280 176.300 -0.095 0.000 1.064 355 M CA 2.269 57.452 55.300 -0.195 0.000 1.102 355 M CB -0.272 32.170 32.600 -0.263 0.000 1.369 355 M HN 0.326 nan 8.290 nan 0.000 0.408 356 A N -0.711 122.081 122.820 -0.046 0.000 2.014 356 A HA -0.089 4.231 4.320 -0.000 0.000 0.218 356 A C 2.020 179.530 177.584 -0.123 0.000 1.163 356 A CA 1.941 53.970 52.037 -0.013 0.000 0.652 356 A CB -1.002 18.055 19.000 0.096 0.000 0.808 356 A HN 0.582 nan 8.150 nan 0.000 0.449 357 T N -1.832 112.658 114.554 -0.106 0.000 2.812 357 T HA -0.104 4.246 4.350 -0.000 0.000 0.264 357 T C 1.750 176.399 174.700 -0.085 0.000 1.042 357 T CA 1.411 63.465 62.100 -0.077 0.000 1.140 357 T CB -0.394 68.422 68.868 -0.087 0.000 0.870 357 T HN 0.558 nan 8.240 nan 0.000 0.445 358 Y N 1.369 121.539 120.300 -0.217 0.000 2.207 358 Y HA -0.107 4.443 4.550 -0.000 0.000 0.287 358 Y C 1.926 177.760 175.900 -0.110 0.000 1.156 358 Y CA 1.111 59.119 58.100 -0.154 0.000 1.182 358 Y CB -0.323 38.037 38.460 -0.166 0.000 0.979 358 Y HN 0.174 nan 8.280 nan 0.000 0.521 359 I N -0.736 119.861 120.570 0.045 0.000 2.286 359 I HA -0.284 3.886 4.170 -0.000 0.000 0.245 359 I C 2.064 178.076 176.117 -0.174 0.000 1.104 359 I CA 0.979 62.280 61.300 0.001 0.000 1.397 359 I CB -0.329 37.727 38.000 0.094 0.000 1.072 359 I HN 0.168 nan 8.210 nan 0.000 0.417 360 L N 0.122 121.175 121.223 -0.283 0.000 2.191 360 L HA -0.189 4.151 4.340 -0.000 0.000 0.212 360 L C 2.396 179.136 176.870 -0.217 0.000 1.103 360 L CA 1.058 55.672 54.840 -0.376 0.000 0.769 360 L CB -0.446 41.315 42.059 -0.497 0.000 0.908 360 L HN 0.262 nan 8.230 nan 0.000 0.438 361 L N -0.436 120.676 121.223 -0.184 0.000 2.265 361 L HA -0.131 4.209 4.340 -0.000 0.000 0.215 361 L C 2.208 178.978 176.870 -0.166 0.000 1.117 361 L CA 1.120 55.865 54.840 -0.159 0.000 0.782 361 L CB -0.562 41.385 42.059 -0.187 0.000 0.914 361 L HN 0.326 nan 8.230 nan 0.000 0.441 362 G N -0.732 107.957 108.800 -0.185 0.000 3.088 362 G HA2 0.079 4.039 3.960 -0.000 0.000 0.217 362 G HA3 0.079 4.039 3.960 -0.000 0.000 0.217 362 G C 0.583 175.435 174.900 -0.080 0.000 1.159 362 G CA -0.391 44.623 45.100 -0.143 0.000 0.760 362 G HN 0.170 nan 8.290 nan 0.000 0.550 363 R N 0.690 121.138 120.500 -0.086 0.000 2.668 363 R HA 0.482 4.821 4.340 -0.000 0.000 0.279 363 R C -0.186 176.093 176.300 -0.036 0.000 0.976 363 R CA -0.918 55.156 56.100 -0.043 0.000 0.978 363 R CB 1.348 31.627 30.300 -0.034 0.000 1.133 363 R HN -0.123 nan 8.270 nan 0.000 0.484 364 K N 0.000 120.394 120.400 -0.010 0.000 2.780 364 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 364 K CA 0.000 56.286 56.287 -0.001 0.000 0.838 364 K CB 0.000 32.505 32.500 0.008 0.000 1.064 364 K HN 0.000 nan 8.250 nan 0.000 0.543