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 2wd9_1_B DATA FIRST_RESID 37 DATA SEQUENCE HQEVPAKFNF ASDVLDHWAD MEKAGKRPPS PALWWVNGKG KELMWNFREL DATA SEQUENCE SENSQQAANV LSGACGLQRG DRVAVVLPRV PEWWLVILGC IRAGLIFMPG DATA SEQUENCE TIQMKSTDIL YRLQMSKAKA IVAGDEVIQE VDTVASECPS LRIKLLVSEK DATA SEQUENCE SCDGWLNFKK LLNEASTTHH CVETGSQEAS AIYFTSGTSG LPKMAEHSYS DATA SEQUENCE SLGLKAKMDA GWTGLQASDI MWTISDTGWI LNILCSLMEP WALGACTFVH DATA SEQUENCE LLPKFDPLVI LKTLSSYPIK SMMGAPIVYR MLLQQDLSSY KFPHLQNCVT DATA SEQUENCE VGESLLPETL ENWRAQTGLD IRESYGQTET GLTCMVSKTM KIKPGYMGTA DATA SEQUENCE ASCYDVQIID DKGNVLPPGT EGDIGIRVKP IRPIGIFSGY VDNPDKTAAN DATA SEQUENCE IRGDFWLLGD RGIKDEDGYF QFMGRADDII NSSGYRIGPS EVENALMEHP DATA SEQUENCE AVVETAVISS PDPVRGEVVK AFVVLASQFL SHDPEQLTKE LQQHVKSVTA DATA SEQUENCE PYKYPRKIEF VLNLPKTVTG KIQRAKLRDK EWK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 37 H HA 0.000 nan 4.556 nan 0.000 0.296 37 H C 0.000 175.307 175.328 -0.035 0.000 0.993 37 H CA 0.000 56.027 56.048 -0.035 0.000 1.023 37 H CB 0.000 29.747 29.762 -0.026 0.000 1.292 38 Q N -0.762 119.021 119.800 -0.028 0.000 2.451 38 Q HA 0.566 4.909 4.340 0.005 0.000 0.281 38 Q C -0.394 175.596 176.000 -0.016 0.000 1.099 38 Q CA -0.148 55.641 55.803 -0.025 0.000 0.806 38 Q CB 2.219 30.941 28.738 -0.027 0.000 1.419 38 Q HN 1.024 nan 8.270 nan 0.000 0.427 39 E N 0.680 120.873 120.200 -0.013 0.000 2.698 39 E HA 0.415 4.768 4.350 0.005 0.000 0.242 39 E C -0.105 176.490 176.600 -0.008 0.000 1.243 39 E CA -0.241 56.154 56.400 -0.008 0.000 1.483 39 E CB 0.051 29.747 29.700 -0.006 0.000 1.495 39 E HN 0.394 nan 8.360 nan 0.000 0.440 40 V N -2.369 117.541 119.914 -0.007 0.000 3.096 40 V HA 0.845 4.968 4.120 0.005 0.000 0.319 40 V C -2.038 174.063 176.094 0.012 0.000 1.082 40 V CA -2.034 60.262 62.300 -0.006 0.000 1.022 40 V CB 1.166 32.984 31.823 -0.009 0.000 1.103 40 V HN 0.328 nan 8.190 nan 0.000 0.455 41 P HA 0.287 nan 4.420 nan 0.000 0.271 41 P C 0.749 178.083 177.300 0.057 0.000 1.233 41 P CA 0.233 63.363 63.100 0.050 0.000 0.789 41 P CB 0.852 32.606 31.700 0.090 0.000 0.951 42 A N 2.055 124.904 122.820 0.048 0.000 1.883 42 A HA -0.120 4.203 4.320 0.005 0.000 0.217 42 A C 0.934 178.555 177.584 0.061 0.000 1.186 42 A CA 1.446 53.508 52.037 0.042 0.000 0.624 42 A CB -0.412 18.603 19.000 0.026 0.000 0.822 42 A HN 0.612 nan 8.150 nan 0.000 0.444 43 K N -2.592 117.856 120.400 0.081 0.000 2.385 43 K HA 0.668 4.991 4.320 0.005 0.000 0.248 43 K C -1.773 174.945 176.600 0.197 0.000 0.955 43 K CA -0.478 55.861 56.287 0.087 0.000 0.816 43 K CB 2.345 34.858 32.500 0.022 0.000 1.250 43 K HN 0.228 nan 8.250 nan 0.000 0.434 44 F N 1.181 121.130 119.950 -0.002 0.000 2.708 44 F HA 0.320 4.850 4.527 0.005 0.000 0.309 44 F C -1.913 173.912 175.800 0.041 0.000 1.120 44 F CA -0.598 57.426 58.000 0.040 0.000 0.978 44 F CB 1.839 40.899 39.000 0.100 0.000 1.283 44 F HN 0.484 nan 8.300 nan 0.000 0.439 45 N N 5.120 123.403 118.700 -0.695 0.000 2.578 45 N HA 0.124 4.867 4.740 0.005 0.000 0.282 45 N C -0.337 174.928 175.510 -0.408 0.000 1.119 45 N CA -0.342 52.541 53.050 -0.279 0.000 0.948 45 N CB 1.265 39.634 38.487 -0.196 0.000 1.546 45 N HN 0.724 nan 8.380 nan 0.000 0.525 46 F N 3.754 123.677 119.950 -0.044 0.000 2.202 46 F HA -0.072 4.458 4.527 0.005 0.000 0.301 46 F C 2.063 177.908 175.800 0.075 0.000 1.082 46 F CA 2.093 60.148 58.000 0.092 0.000 1.313 46 F CB 0.302 39.506 39.000 0.341 0.000 1.024 46 F HN 0.690 nan 8.300 nan 0.000 0.495 47 A N -0.531 122.417 122.820 0.212 0.000 1.872 47 A HA -0.147 4.176 4.320 0.005 0.000 0.214 47 A C 2.337 179.919 177.584 -0.003 0.000 1.187 47 A CA 1.929 54.058 52.037 0.154 0.000 0.614 47 A CB -1.244 17.855 19.000 0.165 0.000 0.826 47 A HN 0.465 nan 8.150 nan 0.000 0.442 48 S N -0.301 115.358 115.700 -0.067 0.000 2.388 48 S HA -0.081 4.392 4.470 0.005 0.000 0.223 48 S C 1.168 175.662 174.600 -0.176 0.000 1.034 48 S CA 1.173 59.315 58.200 -0.097 0.000 0.963 48 S CB -0.376 62.772 63.200 -0.087 0.000 0.827 48 S HN 0.431 nan 8.310 nan 0.000 0.481 49 D N 0.628 120.843 120.400 -0.308 0.000 2.347 49 D HA 0.219 4.862 4.640 0.005 0.000 0.213 49 D C 1.592 177.687 176.300 -0.342 0.000 0.985 49 D CA 0.389 54.176 54.000 -0.355 0.000 0.879 49 D CB 0.588 41.041 40.800 -0.577 0.000 0.919 49 D HN 0.406 nan 8.370 nan 0.000 0.526 50 V N -0.163 119.514 119.914 -0.396 0.000 3.161 50 V HA 0.019 4.142 4.120 0.005 0.000 0.221 50 V C 1.800 177.763 176.094 -0.219 0.000 1.296 50 V CA -0.045 62.008 62.300 -0.411 0.000 1.306 50 V CB -0.034 31.297 31.823 -0.820 0.000 1.171 50 V HN 0.025 nan 8.190 nan 0.000 0.513 51 L N 0.938 122.073 121.223 -0.146 0.000 2.056 51 L HA -0.098 4.245 4.340 0.005 0.000 0.207 51 L C 1.860 178.785 176.870 0.092 0.000 1.078 51 L CA 2.206 57.125 54.840 0.131 0.000 0.749 51 L CB -0.780 41.395 42.059 0.194 0.000 0.901 51 L HN 0.314 nan 8.230 nan 0.000 0.433 52 D N -1.814 118.588 120.400 0.003 0.000 2.264 52 D HA -0.191 4.452 4.640 0.005 0.000 0.208 52 D C 1.933 178.202 176.300 -0.053 0.000 0.966 52 D CA 1.191 55.187 54.000 -0.007 0.000 0.864 52 D CB -0.074 40.715 40.800 -0.018 0.000 0.933 52 D HN 0.599 nan 8.370 nan 0.000 0.499 53 H N -0.887 118.041 119.070 -0.236 0.000 2.321 53 H HA -0.137 4.422 4.556 0.005 0.000 0.300 53 H C 1.806 176.928 175.328 -0.343 0.000 1.087 53 H CA 1.834 57.659 56.048 -0.372 0.000 1.319 53 H CB -0.449 28.948 29.762 -0.609 0.000 1.379 53 H HN 0.187 nan 8.280 nan 0.000 0.501 54 W N 0.417 121.554 121.300 -0.273 0.000 2.402 54 W HA -0.018 4.646 4.660 0.006 0.000 0.286 54 W C 2.842 179.196 176.519 -0.275 0.000 1.221 54 W CA 0.793 57.869 57.345 -0.449 0.000 1.257 54 W CB -0.197 28.791 29.460 -0.786 0.000 1.120 54 W HN 0.345 nan 8.180 nan 0.000 0.551 55 A N 0.389 123.262 122.820 0.089 0.000 1.898 55 A HA -0.200 4.123 4.320 0.005 0.000 0.216 55 A C 1.653 179.239 177.584 0.002 0.000 1.181 55 A CA 1.970 54.062 52.037 0.092 0.000 0.620 55 A CB -0.802 18.252 19.000 0.088 0.000 0.819 55 A HN 0.115 nan 8.150 nan 0.000 0.442 56 D N -0.450 119.908 120.400 -0.069 0.000 2.218 56 D HA -0.120 4.523 4.640 0.005 0.000 0.204 56 D C 1.950 178.183 176.300 -0.113 0.000 0.976 56 D CA 0.915 54.862 54.000 -0.089 0.000 0.853 56 D CB -0.262 40.475 40.800 -0.105 0.000 0.939 56 D HN 0.309 nan 8.370 nan 0.000 0.481 57 M N 0.454 119.947 119.600 -0.180 0.000 2.117 57 M HA -0.113 4.370 4.480 0.005 0.000 0.262 57 M C 1.934 178.212 176.300 -0.037 0.000 1.065 57 M CA 1.242 56.460 55.300 -0.137 0.000 1.114 57 M CB -0.623 31.886 32.600 -0.153 0.000 1.361 57 M HN 0.101 nan 8.290 nan 0.000 0.408 58 E N 0.121 120.321 120.200 -0.001 0.000 2.047 58 E HA -0.158 4.195 4.350 0.005 0.000 0.191 58 E C 2.077 178.686 176.600 0.014 0.000 0.987 58 E CA 0.978 57.395 56.400 0.029 0.000 0.799 58 E CB -0.061 29.681 29.700 0.070 0.000 0.752 58 E HN 0.482 nan 8.360 nan 0.000 0.449 59 K N 0.610 121.014 120.400 0.006 0.000 2.063 59 K HA -0.117 4.206 4.320 0.005 0.000 0.208 59 K C 1.985 178.581 176.600 -0.006 0.000 1.048 59 K CA 1.265 57.553 56.287 0.001 0.000 0.928 59 K CB -0.115 32.383 32.500 -0.003 0.000 0.713 59 K HN 0.036 nan 8.250 nan 0.000 0.442 60 A N 0.077 122.887 122.820 -0.016 0.000 2.238 60 A HA 0.169 4.492 4.320 0.005 0.000 0.208 60 A C 1.510 179.089 177.584 -0.009 0.000 1.177 60 A CA 0.934 52.961 52.037 -0.016 0.000 0.804 60 A CB -0.434 18.548 19.000 -0.029 0.000 0.823 60 A HN 0.469 nan 8.150 nan 0.000 0.482 61 G N -0.143 108.656 108.800 -0.003 0.000 2.245 61 G HA2 -0.370 3.593 3.960 0.005 0.000 0.264 61 G HA3 -0.370 3.593 3.960 0.005 0.000 0.264 61 G C 1.009 175.913 174.900 0.006 0.000 0.985 61 G CA 0.904 46.006 45.100 0.004 0.000 0.625 61 G HN 0.560 nan 8.290 nan 0.000 0.536 62 K N -0.235 120.164 120.400 -0.000 0.000 2.519 62 K HA 0.056 4.379 4.320 0.005 0.000 0.196 62 K C 1.255 177.869 176.600 0.023 0.000 1.041 62 K CA 0.916 57.207 56.287 0.006 0.000 0.954 62 K CB 0.134 32.629 32.500 -0.008 0.000 0.774 62 K HN 0.508 nan 8.250 nan 0.000 0.480 63 R N 0.243 120.759 120.500 0.026 0.000 2.739 63 R HA 0.248 4.591 4.340 0.005 0.000 0.271 63 R C -2.985 173.338 176.300 0.039 0.000 1.010 63 R CA -1.926 54.200 56.100 0.043 0.000 0.897 63 R CB 1.724 32.065 30.300 0.067 0.000 1.236 63 R HN -0.247 nan 8.270 nan 0.000 0.466 64 P HA 0.265 nan 4.420 nan 0.000 0.276 64 P C -2.644 174.689 177.300 0.054 0.000 1.252 64 P CA -1.590 61.533 63.100 0.037 0.000 0.802 64 P CB 0.179 31.897 31.700 0.031 0.000 1.035 65 P HA 0.068 nan 4.420 nan 0.000 0.260 65 P C -0.687 176.659 177.300 0.077 0.000 1.207 65 P CA 0.815 63.954 63.100 0.065 0.000 0.780 65 P CB -0.074 31.644 31.700 0.029 0.000 0.789 66 S N 5.832 121.624 115.700 0.153 0.000 2.501 66 S HA 0.548 5.021 4.470 0.005 0.000 0.301 66 S C -2.548 172.150 174.600 0.162 0.000 1.096 66 S CA -1.724 56.578 58.200 0.171 0.000 1.063 66 S CB 1.029 64.353 63.200 0.207 0.000 1.042 66 S HN 0.225 nan 8.310 nan 0.000 0.494 67 P HA 0.300 nan 4.420 nan 0.000 0.271 67 P C -0.157 177.075 177.300 -0.112 0.000 1.220 67 P CA -0.149 62.939 63.100 -0.020 0.000 0.768 67 P CB 0.799 32.506 31.700 0.011 0.000 0.848 68 A N 3.909 126.484 122.820 -0.408 0.000 1.984 68 A HA 0.247 4.570 4.320 0.005 0.000 0.203 68 A C 0.241 177.862 177.584 0.061 0.000 1.292 68 A CA 0.848 52.433 52.037 -0.753 0.000 0.782 68 A CB -0.162 17.773 19.000 -1.775 0.000 0.924 68 A HN 0.482 nan 8.150 nan 0.000 0.475 69 L N -1.118 120.179 121.223 0.123 0.000 2.409 69 L HA 0.655 4.998 4.340 0.005 0.000 0.272 69 L C -2.072 174.989 176.870 0.318 0.000 0.980 69 L CA -0.575 54.433 54.840 0.279 0.000 0.826 69 L CB 1.882 44.115 42.059 0.291 0.000 1.268 69 L HN 0.331 nan 8.230 nan 0.000 0.407 70 W N 6.726 128.028 121.300 0.002 0.000 2.393 70 W HA 0.394 5.057 4.660 0.006 0.000 0.315 70 W C -1.879 174.420 176.519 -0.367 0.000 1.009 70 W CA -1.716 55.568 57.345 -0.103 0.000 1.313 70 W CB 1.241 30.682 29.460 -0.031 0.000 1.269 70 W HN 0.679 nan 8.180 nan 0.000 0.420 71 W N 8.149 129.426 121.300 -0.038 0.000 2.551 71 W HA 0.610 5.274 4.660 0.007 0.000 0.330 71 W C -1.001 175.319 176.519 -0.333 0.000 1.063 71 W CA -0.647 56.507 57.345 -0.318 0.000 1.222 71 W CB 1.307 30.701 29.460 -0.109 0.000 1.349 71 W HN 0.286 nan 8.180 nan 0.000 0.536 72 V N 4.216 123.187 119.914 -1.572 0.000 2.971 72 V HA 0.518 4.641 4.120 0.005 0.000 0.309 72 V C -0.250 174.686 176.094 -1.929 0.000 1.130 72 V CA -0.680 60.709 62.300 -1.517 0.000 0.964 72 V CB 2.059 33.266 31.823 -1.028 0.000 1.029 72 V HN 0.800 nan 8.190 nan 0.000 0.427 73 N N 1.436 119.289 118.700 -1.411 0.000 2.220 73 N HA 0.291 5.034 4.740 0.005 0.000 0.195 73 N C 1.262 176.466 175.510 -0.510 0.000 1.123 73 N CA 0.875 53.401 53.050 -0.874 0.000 0.874 73 N CB 1.014 39.252 38.487 -0.415 0.000 0.995 73 N HN 2.120 nan 8.380 nan 0.000 0.498 74 G N 0.608 109.090 108.800 -0.531 0.000 2.176 74 G HA2 -0.300 3.663 3.960 0.005 0.000 0.253 74 G HA3 -0.300 3.663 3.960 0.005 0.000 0.253 74 G C 0.459 175.326 174.900 -0.056 0.000 0.979 74 G CA 0.459 45.477 45.100 -0.138 0.000 0.641 74 G HN 0.459 nan 8.290 nan 0.000 0.530 75 K N -0.223 120.122 120.400 -0.092 0.000 2.537 75 K HA 0.460 4.783 4.320 0.005 0.000 0.206 75 K C 1.589 178.171 176.600 -0.030 0.000 1.041 75 K CA 0.344 56.612 56.287 -0.033 0.000 1.090 75 K CB 0.629 33.123 32.500 -0.009 0.000 0.833 75 K HN 1.175 nan 8.250 nan 0.000 0.493 76 G N 1.789 110.560 108.800 -0.048 0.000 2.194 76 G HA2 -0.277 3.686 3.960 0.005 0.000 0.236 76 G HA3 -0.277 3.686 3.960 0.005 0.000 0.236 76 G C -0.040 174.846 174.900 -0.023 0.000 0.987 76 G CA -0.059 45.027 45.100 -0.022 0.000 0.635 76 G HN 0.238 nan 8.290 nan 0.000 0.520 77 K N 1.392 121.760 120.400 -0.055 0.000 2.183 77 K HA 0.652 4.975 4.320 0.005 0.000 0.274 77 K C -0.130 176.418 176.600 -0.087 0.000 1.009 77 K CA -0.312 55.967 56.287 -0.012 0.000 0.888 77 K CB 0.603 33.148 32.500 0.075 0.000 1.078 77 K HN 0.361 nan 8.250 nan 0.000 0.459 78 E N 3.714 123.929 120.200 0.026 0.000 2.331 78 E HA 0.423 4.775 4.350 0.005 0.000 0.275 78 E C -1.184 175.483 176.600 0.112 0.000 0.895 78 E CA -0.846 55.592 56.400 0.064 0.000 0.753 78 E CB 2.001 31.785 29.700 0.141 0.000 1.216 78 E HN 0.338 nan 8.360 nan 0.000 0.434 79 L N 2.376 123.703 121.223 0.173 0.000 2.371 79 L HA 0.663 5.006 4.340 0.005 0.000 0.262 79 L C -0.958 175.802 176.870 -0.183 0.000 1.006 79 L CA -0.893 53.902 54.840 -0.074 0.000 0.818 79 L CB 2.294 44.316 42.059 -0.063 0.000 1.354 79 L HN 0.459 nan 8.230 nan 0.000 0.415 80 M N 2.321 121.616 119.600 -0.509 0.000 2.365 80 M HA 0.364 4.847 4.480 0.005 0.000 0.287 80 M C -2.458 173.546 176.300 -0.494 0.000 1.154 80 M CA -0.257 54.817 55.300 -0.377 0.000 0.941 80 M CB 2.772 35.105 32.600 -0.444 0.000 1.704 80 M HN 0.536 nan 8.290 nan 0.000 0.479 81 W N 4.127 125.351 121.300 -0.127 0.000 2.600 81 W HA 0.291 4.953 4.660 0.005 0.000 0.325 81 W C -0.030 176.361 176.519 -0.213 0.000 1.034 81 W CA -0.551 56.705 57.345 -0.149 0.000 1.226 81 W CB 1.849 31.222 29.460 -0.146 0.000 1.379 81 W HN 0.750 nan 8.180 nan 0.000 0.466 82 N N 0.313 119.022 118.700 0.015 0.000 2.327 82 N HA 0.156 4.898 4.740 0.005 0.000 0.257 82 N C 0.492 175.945 175.510 -0.095 0.000 1.281 82 N CA -0.164 52.861 53.050 -0.042 0.000 0.942 82 N CB 0.244 38.747 38.487 0.026 0.000 1.199 82 N HN 0.194 nan 8.380 nan 0.000 0.532 83 F N -1.437 118.503 119.950 -0.016 0.000 2.234 83 F HA 0.098 4.628 4.527 0.005 0.000 0.299 83 F C 2.627 178.407 175.800 -0.034 0.000 1.087 83 F CA 0.970 58.933 58.000 -0.062 0.000 1.340 83 F CB -0.240 38.750 39.000 -0.017 0.000 1.031 83 F HN 0.513 nan 8.300 nan 0.000 0.500 84 R N 0.859 121.459 120.500 0.167 0.000 2.070 84 R HA -0.176 4.167 4.340 0.005 0.000 0.233 84 R C 2.030 178.372 176.300 0.070 0.000 1.137 84 R CA 2.017 58.176 56.100 0.097 0.000 0.945 84 R CB -0.325 30.021 30.300 0.077 0.000 0.845 84 R HN 0.276 nan 8.270 nan 0.000 0.430 85 E N 0.383 120.638 120.200 0.092 0.000 2.085 85 E HA -0.234 4.119 4.350 0.005 0.000 0.194 85 E C 1.972 178.643 176.600 0.118 0.000 0.994 85 E CA 1.324 57.819 56.400 0.159 0.000 0.801 85 E CB -0.186 29.668 29.700 0.257 0.000 0.743 85 E HN 0.200 nan 8.360 nan 0.000 0.453 86 L N 0.829 122.051 121.223 -0.003 0.000 2.042 86 L HA -0.198 4.144 4.340 0.005 0.000 0.210 86 L C 2.354 179.121 176.870 -0.172 0.000 1.076 86 L CA 1.828 56.522 54.840 -0.243 0.000 0.749 86 L CB -0.763 41.042 42.059 -0.423 0.000 0.893 86 L HN 0.000 nan 8.230 nan 0.000 0.432 87 S N -0.801 114.855 115.700 -0.073 0.000 2.343 87 S HA -0.229 4.244 4.470 0.005 0.000 0.219 87 S C 1.897 176.482 174.600 -0.025 0.000 1.033 87 S CA 1.631 59.813 58.200 -0.030 0.000 1.014 87 S CB -0.304 62.905 63.200 0.015 0.000 0.915 87 S HN 0.619 nan 8.310 nan 0.000 0.435 88 E N 0.536 120.734 120.200 -0.003 0.000 2.058 88 E HA -0.183 4.170 4.350 0.005 0.000 0.194 88 E C 2.104 178.698 176.600 -0.010 0.000 0.997 88 E CA 1.404 57.806 56.400 0.003 0.000 0.801 88 E CB -0.249 29.466 29.700 0.025 0.000 0.746 88 E HN 0.421 nan 8.360 nan 0.000 0.450 89 N N 0.111 118.802 118.700 -0.016 0.000 2.188 89 N HA -0.110 4.633 4.740 0.005 0.000 0.184 89 N C 1.781 177.247 175.510 -0.073 0.000 1.018 89 N CA 1.415 54.446 53.050 -0.031 0.000 0.858 89 N CB -0.032 38.433 38.487 -0.037 0.000 0.989 89 N HN 0.106 nan 8.380 nan 0.000 0.426 90 S N -0.611 115.030 115.700 -0.098 0.000 2.428 90 S HA -0.066 4.407 4.470 0.005 0.000 0.230 90 S C 1.806 176.357 174.600 -0.081 0.000 1.014 90 S CA 0.600 58.750 58.200 -0.084 0.000 0.957 90 S CB -0.277 62.877 63.200 -0.077 0.000 0.784 90 S HN 0.337 nan 8.310 nan 0.000 0.499 91 Q N 1.098 120.860 119.800 -0.063 0.000 2.049 91 Q HA -0.070 4.273 4.340 0.005 0.000 0.198 91 Q C 2.542 178.496 176.000 -0.075 0.000 0.971 91 Q CA 1.439 57.205 55.803 -0.063 0.000 0.833 91 Q CB -0.300 28.441 28.738 0.005 0.000 0.896 91 Q HN 0.665 nan 8.270 nan 0.000 0.434 92 Q N 0.209 119.976 119.800 -0.055 0.000 2.133 92 Q HA -0.258 4.085 4.340 0.005 0.000 0.208 92 Q C 2.114 178.053 176.000 -0.102 0.000 0.991 92 Q CA 1.558 57.319 55.803 -0.069 0.000 0.867 92 Q CB -0.317 28.381 28.738 -0.066 0.000 0.911 92 Q HN 0.398 nan 8.270 nan 0.000 0.417 93 A N 0.955 123.724 122.820 -0.085 0.000 1.883 93 A HA -0.172 4.151 4.320 0.005 0.000 0.217 93 A C 2.300 179.842 177.584 -0.069 0.000 1.186 93 A CA 1.776 53.792 52.037 -0.035 0.000 0.624 93 A CB -0.879 18.152 19.000 0.052 0.000 0.822 93 A HN 0.438 nan 8.150 nan 0.000 0.444 94 A N -0.070 122.643 122.820 -0.178 0.000 1.930 94 A HA -0.172 4.151 4.320 0.005 0.000 0.217 94 A C 1.944 179.401 177.584 -0.211 0.000 1.175 94 A CA 1.644 53.484 52.037 -0.328 0.000 0.627 94 A CB -0.592 17.913 19.000 -0.824 0.000 0.815 94 A HN 0.561 nan 8.150 nan 0.000 0.443 95 N N 0.275 118.910 118.700 -0.110 0.000 2.120 95 N HA -0.121 4.622 4.740 0.005 0.000 0.188 95 N C 1.751 177.253 175.510 -0.013 0.000 1.024 95 N CA 1.607 54.670 53.050 0.022 0.000 0.852 95 N CB -0.514 37.989 38.487 0.026 0.000 1.003 95 N HN 0.260 nan 8.380 nan 0.000 0.424 96 V N 1.780 121.656 119.914 -0.062 0.000 2.332 96 V HA -0.189 3.934 4.120 0.005 0.000 0.248 96 V C 2.374 178.465 176.094 -0.004 0.000 1.055 96 V CA 1.296 63.552 62.300 -0.073 0.000 1.038 96 V CB -0.450 31.253 31.823 -0.199 0.000 0.651 96 V HN 0.213 nan 8.190 nan 0.000 0.450 97 L N 0.358 121.591 121.223 0.017 0.000 2.068 97 L HA -0.074 4.269 4.340 0.005 0.000 0.204 97 L C 2.517 179.411 176.870 0.041 0.000 1.076 97 L CA 1.798 56.664 54.840 0.044 0.000 0.753 97 L CB -0.482 41.601 42.059 0.040 0.000 0.910 97 L HN 0.522 nan 8.230 nan 0.000 0.439 98 S N -1.346 114.381 115.700 0.046 0.000 2.492 98 S HA 0.119 4.592 4.470 0.005 0.000 0.218 98 S C 1.636 176.275 174.600 0.066 0.000 1.016 98 S CA 0.240 58.483 58.200 0.072 0.000 0.916 98 S CB 0.134 63.412 63.200 0.130 0.000 0.791 98 S HN 0.321 nan 8.310 nan 0.000 0.513 99 G N 1.753 110.586 108.800 0.055 0.000 2.670 99 G HA2 0.390 4.353 3.960 0.005 0.000 0.219 99 G HA3 0.390 4.353 3.960 0.005 0.000 0.219 99 G C 1.658 176.571 174.900 0.021 0.000 1.342 99 G CA 0.337 45.461 45.100 0.039 0.000 0.902 99 G HN 0.623 nan 8.290 nan 0.000 0.553 100 A N -0.340 122.485 122.820 0.008 0.000 1.917 100 A HA -0.122 4.201 4.320 0.005 0.000 0.219 100 A C 2.347 179.937 177.584 0.011 0.000 1.182 100 A CA 2.159 54.197 52.037 0.002 0.000 0.633 100 A CB -0.927 18.064 19.000 -0.015 0.000 0.819 100 A HN 0.451 nan 8.150 nan 0.000 0.448 101 C N -1.766 117.545 119.300 0.019 0.000 2.780 101 C HA 0.468 4.931 4.460 0.005 0.000 0.267 101 C C 1.950 176.953 174.990 0.021 0.000 1.266 101 C CA -0.124 58.908 59.018 0.023 0.000 1.709 101 C CB -0.907 26.854 27.740 0.036 0.000 1.975 101 C HN 1.103 nan 8.230 nan 0.000 0.582 102 G N 1.486 110.302 108.800 0.026 0.000 2.225 102 G HA2 -0.273 3.690 3.960 0.005 0.000 0.267 102 G HA3 -0.273 3.690 3.960 0.005 0.000 0.267 102 G C -0.008 174.910 174.900 0.029 0.000 1.024 102 G CA 0.019 45.135 45.100 0.027 0.000 0.784 102 G HN 0.589 nan 8.290 nan 0.000 0.507 103 L N -0.009 121.235 121.223 0.035 0.000 2.456 103 L HA 0.313 4.656 4.340 0.005 0.000 0.272 103 L C 0.789 177.687 176.870 0.047 0.000 1.189 103 L CA -0.198 54.664 54.840 0.037 0.000 0.846 103 L CB 0.627 42.710 42.059 0.041 0.000 1.111 103 L HN 0.169 nan 8.230 nan 0.000 0.475 104 Q N 2.469 122.295 119.800 0.043 0.000 2.248 104 Q HA 0.337 4.680 4.340 0.005 0.000 0.263 104 Q C -0.424 175.610 176.000 0.057 0.000 1.007 104 Q CA -0.934 54.897 55.803 0.047 0.000 0.877 104 Q CB 1.581 30.340 28.738 0.034 0.000 1.315 104 Q HN 0.419 nan 8.270 nan 0.000 0.454 105 R N -0.293 120.245 120.500 0.062 0.000 2.537 105 R HA 0.087 4.430 4.340 0.005 0.000 0.281 105 R C 0.831 177.170 176.300 0.065 0.000 0.988 105 R CA 1.704 57.848 56.100 0.074 0.000 1.077 105 R CB -0.275 30.063 30.300 0.064 0.000 0.932 105 R HN 0.915 nan 8.270 nan 0.000 0.409 106 G N 2.868 111.715 108.800 0.079 0.000 2.241 106 G HA2 -0.251 3.712 3.960 0.005 0.000 0.244 106 G HA3 -0.251 3.712 3.960 0.005 0.000 0.244 106 G C -0.304 174.620 174.900 0.039 0.000 0.998 106 G CA 0.205 45.340 45.100 0.058 0.000 0.621 106 G HN 0.677 nan 8.290 nan 0.000 0.519 107 D N 1.065 121.490 120.400 0.042 0.000 2.414 107 D HA 0.439 5.082 4.640 0.005 0.000 0.242 107 D C 0.989 177.306 176.300 0.028 0.000 1.129 107 D CA 0.219 54.237 54.000 0.030 0.000 0.885 107 D CB 0.442 41.261 40.800 0.032 0.000 1.198 107 D HN 0.405 nan 8.370 nan 0.000 0.437 108 R N 0.993 121.504 120.500 0.017 0.000 2.265 108 R HA 0.457 4.800 4.340 0.005 0.000 0.319 108 R C -0.821 175.493 176.300 0.023 0.000 1.006 108 R CA -0.673 55.434 56.100 0.012 0.000 0.880 108 R CB 1.259 31.563 30.300 0.006 0.000 1.077 108 R HN 0.115 nan 8.270 nan 0.000 0.454 109 V N 3.223 123.154 119.914 0.028 0.000 2.326 109 V HA 0.331 4.454 4.120 0.005 0.000 0.281 109 V C 0.126 176.240 176.094 0.034 0.000 1.015 109 V CA -0.888 61.431 62.300 0.032 0.000 0.823 109 V CB 1.433 33.276 31.823 0.033 0.000 1.009 109 V HN 0.916 nan 8.190 nan 0.000 0.436 110 A N 5.291 128.135 122.820 0.040 0.000 2.488 110 A HA 0.598 4.921 4.320 0.005 0.000 0.249 110 A C -0.251 177.354 177.584 0.035 0.000 1.083 110 A CA -0.037 52.031 52.037 0.052 0.000 0.768 110 A CB 0.377 19.413 19.000 0.060 0.000 1.017 110 A HN 0.719 nan 8.150 nan 0.000 0.496 111 V N 3.712 123.645 119.914 0.032 0.000 2.407 111 V HA 0.423 4.546 4.120 0.005 0.000 0.291 111 V C -0.547 175.603 176.094 0.092 0.000 1.018 111 V CA -0.370 61.934 62.300 0.006 0.000 0.842 111 V CB 1.598 33.344 31.823 -0.129 0.000 0.996 111 V HN 0.624 nan 8.190 nan 0.000 0.426 112 V N 7.001 126.970 119.914 0.092 0.000 2.454 112 V HA 0.507 4.630 4.120 0.005 0.000 0.267 112 V C -0.447 175.701 176.094 0.090 0.000 0.993 112 V CA -0.146 62.216 62.300 0.104 0.000 0.836 112 V CB 1.012 32.886 31.823 0.085 0.000 1.055 112 V HN 0.659 nan 8.190 nan 0.000 0.452 113 L N 5.473 126.778 121.223 0.137 0.000 2.371 113 L HA 0.690 5.033 4.340 0.005 0.000 0.262 113 L C -2.346 174.557 176.870 0.054 0.000 1.006 113 L CA -1.823 53.084 54.840 0.111 0.000 0.818 113 L CB 3.679 45.850 42.059 0.187 0.000 1.354 113 L HN 0.298 nan 8.230 nan 0.000 0.415 114 P HA 0.179 nan 4.420 nan 0.000 0.289 114 P C -0.914 176.433 177.300 0.078 0.000 1.299 114 P CA -0.657 62.467 63.100 0.041 0.000 0.766 114 P CB 0.555 32.298 31.700 0.073 0.000 1.226 115 R N 0.099 120.678 120.500 0.131 0.000 3.206 115 R HA 0.242 4.585 4.340 0.005 0.000 0.209 115 R C 0.072 176.631 176.300 0.432 0.000 1.632 115 R CA -0.093 56.178 56.100 0.285 0.000 1.234 115 R CB -1.016 29.444 30.300 0.268 0.000 1.270 115 R HN 0.300 nan 8.270 nan 0.000 0.665 116 V N -0.811 119.297 119.914 0.323 0.000 3.001 116 V HA 0.450 4.573 4.120 0.005 0.000 0.314 116 V C -2.360 173.758 176.094 0.041 0.000 1.099 116 V CA -2.491 59.801 62.300 -0.013 0.000 0.989 116 V CB 2.423 34.192 31.823 -0.091 0.000 1.040 116 V HN 0.180 nan 8.190 nan 0.000 0.434 117 P HA -0.056 nan 4.420 nan 0.000 0.219 117 P C 1.164 178.521 177.300 0.094 0.000 1.146 117 P CA 1.310 64.360 63.100 -0.083 0.000 0.808 117 P CB 0.245 31.868 31.700 -0.128 0.000 0.779 118 E N -1.903 118.316 120.200 0.031 0.000 2.204 118 E HA -0.191 4.162 4.350 0.005 0.000 0.195 118 E C 1.614 178.218 176.600 0.007 0.000 0.990 118 E CA 0.871 57.265 56.400 -0.011 0.000 0.821 118 E CB -0.835 28.789 29.700 -0.126 0.000 0.750 118 E HN 0.386 nan 8.360 nan 0.000 0.477 119 W N -0.100 121.185 121.300 -0.024 0.000 2.355 119 W HA -0.147 4.517 4.660 0.006 0.000 0.309 119 W C 1.549 177.970 176.519 -0.164 0.000 1.206 119 W CA 1.308 58.563 57.345 -0.150 0.000 1.284 119 W CB -0.201 29.110 29.460 -0.249 0.000 1.145 119 W HN 0.092 nan 8.180 nan 0.000 0.502 120 W N 0.152 121.614 121.300 0.270 0.000 2.388 120 W HA -0.154 4.509 4.660 0.005 0.000 0.294 120 W C 2.041 178.526 176.519 -0.058 0.000 1.212 120 W CA 0.979 58.429 57.345 0.174 0.000 1.271 120 W CB -1.016 28.612 29.460 0.279 0.000 1.126 120 W HN -0.015 nan 8.180 nan 0.000 0.535 121 L N -0.473 120.811 121.223 0.102 0.000 2.017 121 L HA -0.234 4.109 4.340 0.005 0.000 0.208 121 L C 2.317 179.137 176.870 -0.084 0.000 1.073 121 L CA 0.963 55.788 54.840 -0.025 0.000 0.745 121 L CB -1.440 40.602 42.059 -0.028 0.000 0.894 121 L HN -0.242 nan 8.230 nan 0.000 0.432 122 V N -0.020 119.777 119.914 -0.195 0.000 2.343 122 V HA -0.271 3.852 4.120 0.005 0.000 0.247 122 V C 2.450 178.315 176.094 -0.382 0.000 1.051 122 V CA 1.377 63.517 62.300 -0.266 0.000 1.036 122 V CB -0.338 31.237 31.823 -0.413 0.000 0.654 122 V HN 0.270 nan 8.190 nan 0.000 0.451 123 I N -0.375 119.805 120.570 -0.649 0.000 2.179 123 I HA -0.213 3.960 4.170 0.005 0.000 0.242 123 I C 2.393 178.209 176.117 -0.502 0.000 1.088 123 I CA 1.698 62.465 61.300 -0.888 0.000 1.357 123 I CB -1.154 36.015 38.000 -1.385 0.000 1.051 123 I HN 0.268 nan 8.210 nan 0.000 0.409 124 L N 0.474 121.551 121.223 -0.243 0.000 2.079 124 L HA -0.164 4.179 4.340 0.005 0.000 0.210 124 L C 2.624 179.460 176.870 -0.057 0.000 1.081 124 L CA 1.496 56.309 54.840 -0.045 0.000 0.752 124 L CB -1.055 41.043 42.059 0.065 0.000 0.896 124 L HN 0.311 nan 8.230 nan 0.000 0.433 125 G N -0.934 107.805 108.800 -0.101 0.000 2.418 125 G HA2 -0.245 3.718 3.960 0.005 0.000 0.217 125 G HA3 -0.245 3.718 3.960 0.005 0.000 0.217 125 G C 1.619 176.475 174.900 -0.074 0.000 1.158 125 G CA 0.924 45.963 45.100 -0.102 0.000 0.771 125 G HN 0.402 nan 8.290 nan 0.000 0.545 126 C N 0.331 119.594 119.300 -0.062 0.000 2.429 126 C HA 0.065 4.528 4.460 0.005 0.000 0.277 126 C C 2.834 177.916 174.990 0.154 0.000 1.262 126 C CA 0.427 59.471 59.018 0.042 0.000 1.733 126 C CB -0.956 26.822 27.740 0.064 0.000 2.010 126 C HN 0.471 nan 8.230 nan 0.000 0.483 127 I N 0.394 121.056 120.570 0.154 0.000 2.286 127 I HA -0.201 3.972 4.170 0.005 0.000 0.248 127 I C 2.767 179.040 176.117 0.259 0.000 1.115 127 I CA 1.443 62.942 61.300 0.332 0.000 1.392 127 I CB -0.463 37.721 38.000 0.307 0.000 1.065 127 I HN 0.351 nan 8.210 nan 0.000 0.418 128 R N 0.621 121.195 120.500 0.124 0.000 2.073 128 R HA -0.016 4.327 4.340 0.005 0.000 0.229 128 R C 2.114 178.510 176.300 0.161 0.000 1.120 128 R CA 1.367 57.524 56.100 0.096 0.000 0.967 128 R CB -0.271 29.997 30.300 -0.053 0.000 0.862 128 R HN 0.298 nan 8.270 nan 0.000 0.436 129 A N 0.033 122.907 122.820 0.089 0.000 2.251 129 A HA 0.239 4.562 4.320 0.005 0.000 0.209 129 A C 1.164 178.844 177.584 0.160 0.000 1.187 129 A CA 0.570 52.697 52.037 0.150 0.000 0.823 129 A CB -0.017 19.024 19.000 0.069 0.000 0.846 129 A HN 0.433 nan 8.150 nan 0.000 0.486 130 G N -0.522 108.393 108.800 0.192 0.000 2.221 130 G HA2 -0.216 3.747 3.960 0.005 0.000 0.265 130 G HA3 -0.216 3.747 3.960 0.005 0.000 0.265 130 G C -0.066 174.972 174.900 0.229 0.000 1.041 130 G CA 0.480 45.721 45.100 0.235 0.000 0.807 130 G HN 0.485 nan 8.290 nan 0.000 0.502 131 L N -0.143 121.204 121.223 0.207 0.000 2.325 131 L HA 0.572 4.915 4.340 0.005 0.000 0.279 131 L C 0.986 177.944 176.870 0.147 0.000 1.054 131 L CA -1.151 53.776 54.840 0.145 0.000 0.804 131 L CB 1.451 43.574 42.059 0.107 0.000 1.200 131 L HN 0.021 nan 8.230 nan 0.000 0.436 132 I N 3.383 123.991 120.570 0.063 0.000 2.363 132 I HA 0.113 4.286 4.170 0.005 0.000 0.292 132 I C -0.082 176.010 176.117 -0.040 0.000 1.075 132 I CA -0.258 61.012 61.300 -0.050 0.000 1.333 132 I CB 0.053 38.001 38.000 -0.088 0.000 1.415 132 I HN 0.358 nan 8.210 nan 0.000 0.502 133 F N 5.752 125.631 119.950 -0.119 0.000 2.385 133 F HA 0.710 5.240 4.527 0.005 0.000 0.336 133 F C -0.217 175.460 175.800 -0.205 0.000 1.100 133 F CA -1.017 56.883 58.000 -0.167 0.000 1.116 133 F CB 0.647 39.506 39.000 -0.235 0.000 1.166 133 F HN 0.239 nan 8.300 nan 0.000 0.511 134 M N 4.642 124.220 119.600 -0.036 0.000 1.956 134 M HA 0.329 4.812 4.480 0.005 0.000 0.256 134 M C -2.842 173.446 176.300 -0.020 0.000 0.869 134 M CA -1.559 53.681 55.300 -0.099 0.000 0.886 134 M CB 1.337 33.962 32.600 0.042 0.000 1.739 134 M HN 0.333 nan 8.290 nan 0.000 0.381 135 P HA 0.472 nan 4.420 nan 0.000 0.274 135 P C -0.055 177.335 177.300 0.150 0.000 1.231 135 P CA -0.063 63.093 63.100 0.093 0.000 0.790 135 P CB 1.124 32.969 31.700 0.241 0.000 0.951 136 G N -0.403 108.502 108.800 0.175 0.000 2.704 136 G HA2 0.465 4.428 3.960 0.005 0.000 0.293 136 G HA3 0.465 4.428 3.960 0.005 0.000 0.293 136 G C -1.246 173.727 174.900 0.123 0.000 1.421 136 G CA -0.456 44.742 45.100 0.164 0.000 0.870 136 G HN 0.467 nan 8.290 nan 0.000 0.492 137 T N 0.165 114.788 114.554 0.115 0.000 2.919 137 T HA 0.224 4.577 4.350 0.005 0.000 0.302 137 T C 2.067 176.808 174.700 0.068 0.000 1.031 137 T CA 0.085 62.222 62.100 0.062 0.000 1.127 137 T CB 0.202 69.131 68.868 0.101 0.000 0.952 137 T HN 0.727 nan 8.240 nan 0.000 0.540 138 I N 2.414 123.005 120.570 0.035 0.000 2.916 138 I HA -0.038 4.135 4.170 0.005 0.000 0.267 138 I C 2.162 178.303 176.117 0.040 0.000 1.263 138 I CA 0.926 62.248 61.300 0.035 0.000 1.471 138 I CB -0.392 37.620 38.000 0.020 0.000 1.089 138 I HN 0.636 nan 8.210 nan 0.000 0.468 139 Q N 0.802 120.638 119.800 0.061 0.000 2.437 139 Q HA 0.086 4.429 4.340 0.005 0.000 0.210 139 Q C 0.818 176.848 176.000 0.050 0.000 0.972 139 Q CA 0.383 56.223 55.803 0.062 0.000 0.903 139 Q CB 0.005 28.809 28.738 0.110 0.000 0.967 139 Q HN 0.575 nan 8.270 nan 0.000 0.486 140 M N 1.452 121.092 119.600 0.066 0.000 2.251 140 M HA -0.030 4.453 4.480 0.005 0.000 0.343 140 M C 0.221 176.530 176.300 0.015 0.000 1.245 140 M CA 0.715 56.043 55.300 0.046 0.000 1.061 140 M CB 0.412 33.045 32.600 0.056 0.000 1.723 140 M HN -0.138 nan 8.290 nan 0.000 0.449 141 K N 1.029 121.425 120.400 -0.007 0.000 2.240 141 K HA 0.301 4.624 4.320 0.005 0.000 0.237 141 K C 1.210 177.810 176.600 -0.000 0.000 1.027 141 K CA -0.087 56.191 56.287 -0.014 0.000 0.937 141 K CB 0.671 33.146 32.500 -0.042 0.000 1.171 141 K HN 0.745 nan 8.250 nan 0.000 0.479 142 S N -0.442 115.260 115.700 0.003 0.000 2.355 142 S HA -0.140 4.333 4.470 0.005 0.000 0.222 142 S C 1.809 176.420 174.600 0.018 0.000 1.031 142 S CA 1.888 60.099 58.200 0.018 0.000 0.993 142 S CB -0.648 62.564 63.200 0.021 0.000 0.859 142 S HN 0.560 nan 8.310 nan 0.000 0.453 143 T N 2.477 117.035 114.554 0.007 0.000 2.759 143 T HA -0.101 4.252 4.350 0.005 0.000 0.269 143 T C 1.376 176.092 174.700 0.026 0.000 1.042 143 T CA 1.610 63.720 62.100 0.016 0.000 1.140 143 T CB -0.653 68.213 68.868 -0.003 0.000 0.864 143 T HN 0.458 nan 8.240 nan 0.000 0.455 144 D N 0.999 121.399 120.400 0.000 0.000 2.117 144 D HA -0.016 4.627 4.640 0.005 0.000 0.197 144 D C 2.057 178.367 176.300 0.016 0.000 0.987 144 D CA 0.865 54.863 54.000 -0.003 0.000 0.829 144 D CB -0.253 40.537 40.800 -0.015 0.000 0.961 144 D HN 0.394 nan 8.370 nan 0.000 0.460 145 I N 0.424 121.003 120.570 0.016 0.000 2.353 145 I HA -0.196 3.977 4.170 0.005 0.000 0.248 145 I C 2.345 178.470 176.117 0.014 0.000 1.119 145 I CA 0.237 61.543 61.300 0.010 0.000 1.417 145 I CB -0.060 37.960 38.000 0.033 0.000 1.078 145 I HN -0.023 nan 8.210 nan 0.000 0.421 146 L N 0.548 121.794 121.223 0.038 0.000 1.976 146 L HA -0.279 4.064 4.340 0.005 0.000 0.209 146 L C 2.542 179.439 176.870 0.045 0.000 1.071 146 L CA 1.979 56.843 54.840 0.040 0.000 0.746 146 L CB -1.060 41.029 42.059 0.051 0.000 0.890 146 L HN 0.218 nan 8.230 nan 0.000 0.432 147 Y N 0.524 120.798 120.300 -0.044 0.000 2.069 147 Y HA -0.360 4.193 4.550 0.005 0.000 0.278 147 Y C 2.772 178.628 175.900 -0.074 0.000 1.175 147 Y CA 2.472 60.548 58.100 -0.041 0.000 1.134 147 Y CB -0.256 38.174 38.460 -0.050 0.000 0.965 147 Y HN 0.178 nan 8.280 nan 0.000 0.498 148 R N -0.246 120.187 120.500 -0.112 0.000 2.070 148 R HA -0.153 4.190 4.340 0.005 0.000 0.233 148 R C 2.376 178.612 176.300 -0.107 0.000 1.137 148 R CA 1.893 57.751 56.100 -0.403 0.000 0.945 148 R CB -0.621 29.306 30.300 -0.623 0.000 0.845 148 R HN 0.390 nan 8.270 nan 0.000 0.430 149 L N 0.628 121.817 121.223 -0.056 0.000 2.083 149 L HA -0.224 4.119 4.340 0.005 0.000 0.209 149 L C 2.583 179.449 176.870 -0.008 0.000 1.083 149 L CA 1.442 56.279 54.840 -0.004 0.000 0.752 149 L CB -0.407 41.650 42.059 -0.004 0.000 0.899 149 L HN 0.306 nan 8.230 nan 0.000 0.433 150 Q N -1.073 118.703 119.800 -0.041 0.000 2.049 150 Q HA -0.145 4.198 4.340 0.005 0.000 0.198 150 Q C 2.365 178.328 176.000 -0.061 0.000 0.971 150 Q CA 1.074 56.849 55.803 -0.047 0.000 0.833 150 Q CB -0.007 28.700 28.738 -0.053 0.000 0.896 150 Q HN 0.382 nan 8.270 nan 0.000 0.434 151 M N 0.449 119.977 119.600 -0.120 0.000 2.117 151 M HA -0.126 4.357 4.480 0.005 0.000 0.262 151 M C 2.325 178.637 176.300 0.020 0.000 1.065 151 M CA 1.694 56.937 55.300 -0.094 0.000 1.114 151 M CB -1.121 31.369 32.600 -0.183 0.000 1.361 151 M HN 0.166 nan 8.290 nan 0.000 0.408 152 S N -0.822 114.941 115.700 0.105 0.000 2.496 152 S HA 0.020 4.493 4.470 0.005 0.000 0.224 152 S C 0.717 175.341 174.600 0.039 0.000 0.996 152 S CA 0.042 58.302 58.200 0.099 0.000 0.927 152 S CB -0.315 63.007 63.200 0.204 0.000 0.774 152 S HN 0.487 nan 8.310 nan 0.000 0.524 153 K N 1.183 121.598 120.400 0.024 0.000 3.257 153 K HA -0.145 4.178 4.320 0.005 0.000 0.270 153 K C 0.058 176.666 176.600 0.013 0.000 0.984 153 K CA 0.201 56.494 56.287 0.009 0.000 0.739 153 K CB -2.382 30.119 32.500 0.001 0.000 1.351 153 K HN 0.644 nan 8.250 nan 0.000 0.463 154 A N 1.098 123.932 122.820 0.024 0.000 2.546 154 A HA 0.047 4.370 4.320 0.005 0.000 0.243 154 A C 1.092 178.679 177.584 0.006 0.000 1.063 154 A CA 0.325 52.376 52.037 0.023 0.000 0.757 154 A CB 0.336 19.356 19.000 0.033 0.000 0.991 154 A HN 0.411 nan 8.150 nan 0.000 0.503 155 K N 0.799 121.202 120.400 0.005 0.000 2.365 155 K HA 0.326 4.649 4.320 0.005 0.000 0.197 155 K C 0.484 177.077 176.600 -0.011 0.000 1.042 155 K CA 1.197 57.482 56.287 -0.003 0.000 0.987 155 K CB 0.241 32.743 32.500 0.003 0.000 0.779 155 K HN 0.872 nan 8.250 nan 0.000 0.484 156 A N 0.167 122.985 122.820 -0.004 0.000 2.594 156 A HA 0.690 5.013 4.320 0.005 0.000 0.291 156 A C -1.778 175.807 177.584 0.002 0.000 1.105 156 A CA -0.692 51.339 52.037 -0.010 0.000 0.694 156 A CB 1.198 20.203 19.000 0.008 0.000 1.291 156 A HN 0.124 nan 8.150 nan 0.000 0.410 157 I N 0.799 121.371 120.570 0.003 0.000 2.607 157 I HA 0.592 4.765 4.170 0.005 0.000 0.290 157 I C -1.669 174.514 176.117 0.110 0.000 1.129 157 I CA -0.768 60.562 61.300 0.051 0.000 1.042 157 I CB 1.985 40.024 38.000 0.064 0.000 1.242 157 I HN 0.403 nan 8.210 nan 0.000 0.421 158 V N 7.438 127.405 119.914 0.087 0.000 2.347 158 V HA 0.878 5.001 4.120 0.005 0.000 0.280 158 V C 0.230 176.374 176.094 0.083 0.000 1.021 158 V CA -0.171 62.171 62.300 0.070 0.000 0.847 158 V CB 0.754 32.524 31.823 -0.088 0.000 0.990 158 V HN 0.820 nan 8.190 nan 0.000 0.444 159 A N 3.770 126.671 122.820 0.135 0.000 2.532 159 A HA 1.003 5.326 4.320 0.005 0.000 0.290 159 A C -0.013 177.526 177.584 -0.074 0.000 1.143 159 A CA -0.152 51.918 52.037 0.054 0.000 0.728 159 A CB 1.907 20.983 19.000 0.127 0.000 1.317 159 A HN 0.988 nan 8.150 nan 0.000 0.414 160 G N -1.134 107.612 108.800 -0.090 0.000 2.667 160 G HA2 0.473 4.436 3.960 0.005 0.000 0.310 160 G HA3 0.473 4.436 3.960 0.005 0.000 0.310 160 G C -0.246 174.554 174.900 -0.166 0.000 1.259 160 G CA -0.195 44.836 45.100 -0.116 0.000 1.019 160 G HN 0.518 nan 8.290 nan 0.000 0.496 161 D N -0.518 119.799 120.400 -0.137 0.000 2.172 161 D HA -0.173 4.470 4.640 0.005 0.000 0.196 161 D C 1.961 178.200 176.300 -0.101 0.000 0.999 161 D CA 1.578 55.497 54.000 -0.135 0.000 0.856 161 D CB 0.084 40.836 40.800 -0.079 0.000 0.934 161 D HN 0.704 nan 8.370 nan 0.000 0.453 162 E N 0.323 120.487 120.200 -0.060 0.000 2.153 162 E HA -0.150 4.203 4.350 0.005 0.000 0.194 162 E C 1.740 178.319 176.600 -0.035 0.000 0.988 162 E CA 1.255 57.635 56.400 -0.033 0.000 0.811 162 E CB 0.271 29.966 29.700 -0.008 0.000 0.746 162 E HN 0.260 nan 8.360 nan 0.000 0.466 163 V N -1.710 118.176 119.914 -0.047 0.000 3.528 163 V HA 0.105 4.228 4.120 0.005 0.000 0.294 163 V C 2.114 178.191 176.094 -0.030 0.000 1.404 163 V CA 0.348 62.636 62.300 -0.020 0.000 1.065 163 V CB -0.367 31.467 31.823 0.018 0.000 0.904 163 V HN 0.332 nan 8.190 nan 0.000 0.435 164 I N -1.807 118.678 120.570 -0.142 0.000 2.151 164 I HA -0.260 3.913 4.170 0.005 0.000 0.243 164 I C 2.520 178.646 176.117 0.015 0.000 1.080 164 I CA 2.285 63.451 61.300 -0.222 0.000 1.339 164 I CB -2.323 35.390 38.000 -0.477 0.000 1.039 164 I HN 0.525 nan 8.210 nan 0.000 0.409 165 Q N -0.396 119.402 119.800 -0.003 0.000 2.119 165 Q HA -0.205 4.138 4.340 0.005 0.000 0.201 165 Q C 2.338 178.378 176.000 0.067 0.000 0.972 165 Q CA 1.982 57.810 55.803 0.041 0.000 0.847 165 Q CB -0.634 28.112 28.738 0.013 0.000 0.903 165 Q HN 0.856 nan 8.270 nan 0.000 0.433 166 E N -0.240 119.992 120.200 0.053 0.000 2.058 166 E HA -0.104 4.249 4.350 0.005 0.000 0.194 166 E C 1.932 178.585 176.600 0.089 0.000 0.997 166 E CA 1.496 57.930 56.400 0.056 0.000 0.801 166 E CB -0.516 29.208 29.700 0.039 0.000 0.746 166 E HN 0.395 nan 8.360 nan 0.000 0.450 167 V N 1.361 121.362 119.914 0.144 0.000 2.261 167 V HA -0.246 3.877 4.120 0.005 0.000 0.246 167 V C 1.581 177.778 176.094 0.173 0.000 1.047 167 V CA 2.096 64.512 62.300 0.194 0.000 1.015 167 V CB -0.523 31.524 31.823 0.373 0.000 0.642 167 V HN 0.194 nan 8.190 nan 0.000 0.446 168 D N -0.225 120.313 120.400 0.230 0.000 2.218 168 D HA -0.125 4.518 4.640 0.005 0.000 0.204 168 D C 2.231 178.590 176.300 0.100 0.000 0.976 168 D CA 1.485 55.593 54.000 0.181 0.000 0.853 168 D CB -0.318 40.626 40.800 0.239 0.000 0.939 168 D HN 0.400 nan 8.370 nan 0.000 0.481 169 T N -0.332 114.272 114.554 0.084 0.000 2.788 169 T HA -0.098 4.255 4.350 0.005 0.000 0.268 169 T C 1.887 176.613 174.700 0.044 0.000 1.044 169 T CA 1.521 63.654 62.100 0.055 0.000 1.139 169 T CB 0.074 68.969 68.868 0.044 0.000 0.867 169 T HN 0.220 nan 8.240 nan 0.000 0.454 170 V N -1.721 118.220 119.914 0.046 0.000 3.477 170 V HA 0.675 4.798 4.120 0.005 0.000 0.297 170 V C 2.186 178.293 176.094 0.021 0.000 1.433 170 V CA 0.267 62.586 62.300 0.032 0.000 1.052 170 V CB -0.532 31.311 31.823 0.033 0.000 0.895 170 V HN 0.288 nan 8.190 nan 0.000 0.438 171 A N 2.264 125.096 122.820 0.020 0.000 1.940 171 A HA -0.168 4.155 4.320 0.005 0.000 0.219 171 A C 2.501 180.071 177.584 -0.023 0.000 1.176 171 A CA 2.527 54.557 52.037 -0.012 0.000 0.631 171 A CB -0.853 18.122 19.000 -0.041 0.000 0.814 171 A HN 1.074 nan 8.150 nan 0.000 0.446 172 S N -0.028 115.666 115.700 -0.011 0.000 2.423 172 S HA -0.122 4.351 4.470 0.005 0.000 0.231 172 S C 1.254 175.849 174.600 -0.009 0.000 1.014 172 S CA 1.209 59.401 58.200 -0.013 0.000 0.965 172 S CB -0.448 62.750 63.200 -0.004 0.000 0.785 172 S HN 0.680 nan 8.310 nan 0.000 0.495 173 E N 0.072 120.270 120.200 -0.002 0.000 2.494 173 E HA 0.116 4.469 4.350 0.005 0.000 0.193 173 E C -0.557 176.040 176.600 -0.005 0.000 1.074 173 E CA -0.165 56.235 56.400 0.000 0.000 0.867 173 E CB -0.097 29.608 29.700 0.008 0.000 0.924 173 E HN 0.492 nan 8.360 nan 0.000 0.502 174 C N 1.772 121.065 119.300 -0.012 0.000 2.439 174 C HA 0.229 4.692 4.460 0.005 0.000 0.298 174 C C -1.377 173.600 174.990 -0.021 0.000 1.094 174 C CA -1.541 57.468 59.018 -0.016 0.000 1.609 174 C CB -0.021 27.708 27.740 -0.018 0.000 1.723 174 C HN 0.260 nan 8.230 nan 0.000 0.423 175 P HA -0.105 nan 4.420 nan 0.000 0.218 175 P C 1.524 178.813 177.300 -0.019 0.000 1.148 175 P CA 1.409 64.499 63.100 -0.017 0.000 0.822 175 P CB 0.153 31.846 31.700 -0.011 0.000 0.784 176 S N -0.963 114.728 115.700 -0.016 0.000 2.489 176 S HA 0.003 4.476 4.470 0.005 0.000 0.228 176 S C 0.797 175.384 174.600 -0.022 0.000 0.995 176 S CA -0.116 58.075 58.200 -0.015 0.000 0.934 176 S CB -0.682 62.513 63.200 -0.009 0.000 0.771 176 S HN 0.049 nan 8.310 nan 0.000 0.522 177 L N 2.656 123.861 121.223 -0.031 0.000 2.433 177 L HA 0.246 4.589 4.340 0.005 0.000 0.275 177 L C 1.019 177.854 176.870 -0.059 0.000 1.128 177 L CA 0.438 55.249 54.840 -0.047 0.000 0.875 177 L CB 0.362 42.384 42.059 -0.061 0.000 1.171 177 L HN -0.043 nan 8.230 nan 0.000 0.463 178 R N 4.189 124.655 120.500 -0.057 0.000 2.369 178 R HA 0.362 4.705 4.340 0.005 0.000 0.210 178 R C -0.416 175.840 176.300 -0.073 0.000 0.881 178 R CA -0.054 56.012 56.100 -0.056 0.000 1.031 178 R CB 0.633 30.914 30.300 -0.032 0.000 1.184 178 R HN 0.516 nan 8.270 nan 0.000 0.581 179 I N 2.015 122.536 120.570 -0.081 0.000 2.533 179 I HA 0.322 4.495 4.170 0.005 0.000 0.290 179 I C -1.125 174.907 176.117 -0.141 0.000 1.056 179 I CA -0.657 60.594 61.300 -0.082 0.000 1.057 179 I CB 2.035 40.020 38.000 -0.025 0.000 1.240 179 I HN 0.024 nan 8.210 nan 0.000 0.423 180 K N 7.197 127.464 120.400 -0.222 0.000 2.507 180 K HA 0.563 4.886 4.320 0.005 0.000 0.253 180 K C -1.030 175.564 176.600 -0.009 0.000 0.969 180 K CA -0.605 55.447 56.287 -0.392 0.000 0.908 180 K CB 2.379 34.178 32.500 -1.168 0.000 1.127 180 K HN 0.434 nan 8.250 nan 0.000 0.437 181 L N 3.950 125.309 121.223 0.228 0.000 2.282 181 L HA 0.388 4.731 4.340 0.005 0.000 0.288 181 L C -0.727 176.449 176.870 0.509 0.000 1.033 181 L CA -1.081 53.977 54.840 0.363 0.000 0.807 181 L CB 1.029 43.259 42.059 0.286 0.000 1.209 181 L HN 0.360 nan 8.230 nan 0.000 0.423 182 L N 4.975 126.463 121.223 0.442 0.000 2.307 182 L HA 0.518 4.861 4.340 0.005 0.000 0.284 182 L C -0.670 176.269 176.870 0.115 0.000 1.023 182 L CA -0.255 54.682 54.840 0.163 0.000 0.810 182 L CB 1.841 43.889 42.059 -0.019 0.000 1.231 182 L HN 0.219 nan 8.230 nan 0.000 0.423 183 V N 4.763 124.678 119.914 0.001 0.000 2.311 183 V HA 0.775 4.898 4.120 0.005 0.000 0.275 183 V C -0.079 176.006 176.094 -0.015 0.000 1.022 183 V CA -0.073 62.232 62.300 0.009 0.000 0.830 183 V CB 0.664 32.422 31.823 -0.108 0.000 1.012 183 V HN 0.881 nan 8.190 nan 0.000 0.452 184 S N 3.089 118.799 115.700 0.017 0.000 2.586 184 S HA 0.317 4.790 4.470 0.005 0.000 0.277 184 S C 0.311 174.919 174.600 0.013 0.000 1.131 184 S CA -0.563 57.631 58.200 -0.009 0.000 0.848 184 S CB 1.913 65.079 63.200 -0.056 0.000 1.091 184 S HN 0.567 nan 8.310 nan 0.000 0.453 185 E N 1.663 121.869 120.200 0.009 0.000 2.204 185 E HA 0.057 4.410 4.350 0.005 0.000 0.194 185 E C 0.060 176.667 176.600 0.011 0.000 0.989 185 E CA 1.023 57.433 56.400 0.016 0.000 0.824 185 E CB -0.057 29.654 29.700 0.018 0.000 0.756 185 E HN 0.500 nan 8.360 nan 0.000 0.477 186 K N 0.562 120.961 120.400 -0.002 0.000 2.098 186 K HA 0.340 4.663 4.320 0.005 0.000 0.261 186 K C 0.149 176.748 176.600 -0.002 0.000 0.987 186 K CA -0.298 55.987 56.287 -0.005 0.000 0.916 186 K CB 1.566 34.054 32.500 -0.019 0.000 1.039 186 K HN -0.193 nan 8.250 nan 0.000 0.455 187 S N 0.362 116.069 115.700 0.012 0.000 2.672 187 S HA 0.412 4.884 4.470 0.005 0.000 0.276 187 S C -0.823 173.792 174.600 0.025 0.000 1.207 187 S CA -0.681 57.537 58.200 0.030 0.000 1.002 187 S CB 1.038 64.263 63.200 0.041 0.000 0.998 187 S HN 0.640 nan 8.310 nan 0.000 0.542 188 C N 1.461 120.799 119.300 0.062 0.000 3.082 188 C HA 0.383 4.846 4.460 0.005 0.000 0.324 188 C C -1.694 173.402 174.990 0.176 0.000 1.210 188 C CA -0.937 58.127 59.018 0.077 0.000 1.366 188 C CB 1.263 28.989 27.740 -0.023 0.000 1.756 188 C HN 0.830 nan 8.230 nan 0.000 0.485 189 D N 2.341 122.840 120.400 0.164 0.000 2.402 189 D HA 0.470 5.113 4.640 0.005 0.000 0.235 189 D C 0.930 177.347 176.300 0.195 0.000 1.226 189 D CA 1.588 55.678 54.000 0.149 0.000 0.918 189 D CB 0.675 41.534 40.800 0.099 0.000 1.043 189 D HN 1.123 nan 8.370 nan 0.000 0.506 190 G N 1.799 110.707 108.800 0.180 0.000 2.551 190 G HA2 -0.176 3.787 3.960 0.005 0.000 0.186 190 G HA3 -0.176 3.787 3.960 0.005 0.000 0.186 190 G C -0.437 174.438 174.900 -0.042 0.000 1.002 190 G CA -0.822 44.315 45.100 0.062 0.000 0.723 190 G HN 0.317 nan 8.290 nan 0.000 0.481 191 W N 1.346 122.661 121.300 0.025 0.000 2.573 191 W HA 0.785 5.448 4.660 0.006 0.000 0.326 191 W C 0.457 176.999 176.519 0.038 0.000 1.049 191 W CA -0.898 56.467 57.345 0.032 0.000 1.220 191 W CB 1.115 30.596 29.460 0.034 0.000 1.373 191 W HN 0.006 nan 8.180 nan 0.000 0.507 192 L N 3.672 125.043 121.223 0.247 0.000 2.397 192 L HA 0.149 4.492 4.340 0.005 0.000 0.271 192 L C 0.748 177.749 176.870 0.219 0.000 1.148 192 L CA -0.380 54.567 54.840 0.178 0.000 0.825 192 L CB 0.333 42.465 42.059 0.122 0.000 1.117 192 L HN 0.400 nan 8.230 nan 0.000 0.456 193 N N 2.323 121.115 118.700 0.153 0.000 2.439 193 N HA -0.022 4.721 4.740 0.005 0.000 0.243 193 N C 0.506 176.101 175.510 0.141 0.000 1.088 193 N CA 0.037 53.173 53.050 0.145 0.000 0.940 193 N CB 0.554 39.095 38.487 0.089 0.000 1.180 193 N HN 0.541 nan 8.380 nan 0.000 0.505 194 F N 5.054 125.038 119.950 0.057 0.000 2.102 194 F HA -0.086 4.444 4.527 0.005 0.000 0.298 194 F C 1.819 177.633 175.800 0.023 0.000 1.105 194 F CA 1.495 59.518 58.000 0.039 0.000 1.239 194 F CB 0.229 39.252 39.000 0.038 0.000 0.991 194 F HN 0.451 nan 8.300 nan 0.000 0.474 195 K N 0.155 120.664 120.400 0.182 0.000 2.032 195 K HA -0.221 4.102 4.320 0.005 0.000 0.209 195 K C 2.377 178.945 176.600 -0.052 0.000 1.048 195 K CA 1.844 58.171 56.287 0.068 0.000 0.927 195 K CB -0.411 32.161 32.500 0.120 0.000 0.712 195 K HN 0.082 nan 8.250 nan 0.000 0.441 196 K N 1.380 121.766 120.400 -0.023 0.000 2.009 196 K HA -0.091 4.232 4.320 0.005 0.000 0.210 196 K C 2.105 178.655 176.600 -0.083 0.000 1.049 196 K CA 1.242 57.509 56.287 -0.034 0.000 0.929 196 K CB -0.691 31.806 32.500 -0.004 0.000 0.714 196 K HN 0.232 nan 8.250 nan 0.000 0.440 197 L N 0.167 121.314 121.223 -0.126 0.000 2.083 197 L HA -0.101 4.242 4.340 0.005 0.000 0.209 197 L C 2.633 179.366 176.870 -0.228 0.000 1.083 197 L CA 1.279 56.023 54.840 -0.160 0.000 0.752 197 L CB -0.502 41.458 42.059 -0.165 0.000 0.899 197 L HN 0.252 nan 8.230 nan 0.000 0.433 198 L N 0.236 121.238 121.223 -0.369 0.000 2.046 198 L HA -0.210 4.132 4.340 0.005 0.000 0.208 198 L C 2.098 178.871 176.870 -0.161 0.000 1.077 198 L CA 1.811 56.442 54.840 -0.349 0.000 0.747 198 L CB -0.613 41.171 42.059 -0.458 0.000 0.896 198 L HN 0.211 nan 8.230 nan 0.000 0.432 199 N N -0.144 118.488 118.700 -0.112 0.000 2.223 199 N HA -0.171 4.572 4.740 0.005 0.000 0.185 199 N C 1.626 177.106 175.510 -0.051 0.000 1.016 199 N CA 1.460 54.477 53.050 -0.056 0.000 0.863 199 N CB -0.086 38.381 38.487 -0.034 0.000 0.983 199 N HN 0.531 nan 8.380 nan 0.000 0.429 200 E N -0.155 120.007 120.200 -0.063 0.000 2.371 200 E HA 0.161 4.514 4.350 0.005 0.000 0.194 200 E C 0.399 176.970 176.600 -0.049 0.000 1.012 200 E CA 0.006 56.378 56.400 -0.047 0.000 0.860 200 E CB 0.177 29.851 29.700 -0.044 0.000 0.811 200 E HN 0.291 nan 8.360 nan 0.000 0.502 201 A N 1.374 124.153 122.820 -0.069 0.000 2.406 201 A HA 0.187 4.510 4.320 0.005 0.000 0.243 201 A C 0.354 177.914 177.584 -0.040 0.000 1.082 201 A CA -0.187 51.814 52.037 -0.059 0.000 0.786 201 A CB 0.687 19.634 19.000 -0.088 0.000 1.029 201 A HN 0.106 nan 8.150 nan 0.000 0.495 202 S N -0.532 115.151 115.700 -0.028 0.000 2.584 202 S HA 0.293 4.766 4.470 0.005 0.000 0.273 202 S C 1.341 175.927 174.600 -0.023 0.000 1.311 202 S CA 0.181 58.368 58.200 -0.023 0.000 1.034 202 S CB 0.506 63.693 63.200 -0.022 0.000 0.939 202 S HN 1.266 nan 8.310 nan 0.000 0.513 203 T N 1.039 115.580 114.554 -0.021 0.000 3.148 203 T HA 0.163 4.516 4.350 0.005 0.000 0.253 203 T C 0.448 175.133 174.700 -0.024 0.000 1.134 203 T CA 0.034 62.124 62.100 -0.017 0.000 1.051 203 T CB -0.447 68.416 68.868 -0.008 0.000 0.959 203 T HN 0.499 nan 8.240 nan 0.000 0.525 204 T N 2.794 117.320 114.554 -0.047 0.000 2.771 204 T HA 0.389 4.742 4.350 0.005 0.000 0.281 204 T C -1.045 173.580 174.700 -0.125 0.000 0.982 204 T CA -0.587 61.450 62.100 -0.105 0.000 0.978 204 T CB 1.055 69.827 68.868 -0.159 0.000 0.930 204 T HN 0.423 nan 8.240 nan 0.000 0.447 205 H N 2.436 121.355 119.070 -0.251 0.000 2.856 205 H HA 0.260 4.819 4.556 0.005 0.000 0.355 205 H C -1.102 174.075 175.328 -0.253 0.000 1.079 205 H CA -0.568 55.337 56.048 -0.238 0.000 1.240 205 H CB 1.057 30.760 29.762 -0.098 0.000 1.701 205 H HN 0.733 nan 8.280 nan 0.000 0.527 206 H N 3.324 122.102 119.070 -0.487 0.000 2.782 206 H HA 0.126 4.685 4.556 0.005 0.000 0.285 206 H C 0.373 175.537 175.328 -0.273 0.000 1.093 206 H CA -0.137 55.739 56.048 -0.288 0.000 1.410 206 H CB 0.334 29.958 29.762 -0.229 0.000 1.439 206 H HN 0.422 nan 8.280 nan 0.000 0.469 207 C N 4.995 124.345 119.300 0.085 0.000 2.596 207 C HA 0.020 4.482 4.460 0.005 0.000 0.414 207 C C 0.748 175.773 174.990 0.058 0.000 1.396 207 C CA -0.544 58.556 59.018 0.135 0.000 1.698 207 C CB -1.052 26.741 27.740 0.089 0.000 2.572 207 C HN 0.603 nan 8.230 nan 0.000 0.604 208 V N 7.892 127.854 119.914 0.080 0.000 2.599 208 V HA 0.045 4.168 4.120 0.005 0.000 0.300 208 V C 0.851 176.914 176.094 -0.050 0.000 1.034 208 V CA 0.523 62.832 62.300 0.015 0.000 1.115 208 V CB 0.545 32.387 31.823 0.032 0.000 0.934 208 V HN 0.798 nan 8.190 nan 0.000 0.485 209 E N 3.513 123.679 120.200 -0.058 0.000 1.842 209 E HA 0.079 4.432 4.350 0.005 0.000 0.278 209 E C 0.479 177.010 176.600 -0.114 0.000 1.171 209 E CA -0.172 56.180 56.400 -0.080 0.000 1.127 209 E CB -0.180 29.486 29.700 -0.055 0.000 1.100 209 E HN 0.858 nan 8.360 nan 0.000 0.456 210 T N -0.954 113.471 114.554 -0.215 0.000 2.907 210 T HA 0.341 4.694 4.350 0.005 0.000 0.298 210 T C 0.791 175.362 174.700 -0.215 0.000 1.017 210 T CA -0.852 61.035 62.100 -0.354 0.000 1.118 210 T CB 1.685 69.959 68.868 -0.989 0.000 0.948 210 T HN 0.254 nan 8.240 nan 0.000 0.531 211 G N 0.950 109.688 108.800 -0.103 0.000 2.476 211 G HA2 0.377 4.340 3.960 0.005 0.000 0.269 211 G HA3 0.377 4.340 3.960 0.005 0.000 0.269 211 G C 0.893 175.868 174.900 0.126 0.000 1.195 211 G CA -0.801 44.312 45.100 0.022 0.000 0.843 211 G HN 0.720 nan 8.290 nan 0.000 0.545 212 S N 0.220 116.008 115.700 0.147 0.000 2.382 212 S HA -0.113 4.360 4.470 0.005 0.000 0.228 212 S C 2.101 176.807 174.600 0.177 0.000 1.027 212 S CA 1.150 59.465 58.200 0.192 0.000 0.991 212 S CB -0.032 63.237 63.200 0.114 0.000 0.823 212 S HN 0.651 nan 8.310 nan 0.000 0.469 213 Q N 0.395 120.269 119.800 0.124 0.000 2.319 213 Q HA 0.228 4.571 4.340 0.005 0.000 0.202 213 Q C 0.312 176.371 176.000 0.099 0.000 0.896 213 Q CA -0.031 55.818 55.803 0.076 0.000 0.942 213 Q CB 0.228 28.981 28.738 0.026 0.000 1.083 213 Q HN 0.590 nan 8.270 nan 0.000 0.510 214 E N 1.210 121.527 120.200 0.195 0.000 2.360 214 E HA 0.286 4.639 4.350 0.005 0.000 0.269 214 E C -0.615 176.120 176.600 0.225 0.000 1.022 214 E CA -0.290 56.246 56.400 0.226 0.000 0.887 214 E CB 0.750 30.614 29.700 0.274 0.000 0.990 214 E HN 0.163 nan 8.360 nan 0.000 0.426 215 A N 3.576 126.447 122.820 0.085 0.000 2.548 215 A HA -0.008 4.315 4.320 0.005 0.000 0.247 215 A C 0.845 178.321 177.584 -0.180 0.000 1.067 215 A CA 0.721 52.728 52.037 -0.050 0.000 0.757 215 A CB 0.562 19.525 19.000 -0.061 0.000 0.996 215 A HN 0.645 nan 8.150 nan 0.000 0.504 216 S N 1.346 116.766 115.700 -0.466 0.000 2.599 216 S HA 0.543 5.016 4.470 0.005 0.000 0.236 216 S C 0.582 174.766 174.600 -0.692 0.000 1.077 216 S CA 0.924 58.655 58.200 -0.782 0.000 0.906 216 S CB -0.029 62.507 63.200 -1.107 0.000 0.804 216 S HN 1.815 nan 8.310 nan 0.000 0.497 217 A N 0.515 122.942 122.820 -0.655 0.000 2.572 217 A HA 0.759 5.082 4.320 0.005 0.000 0.295 217 A C -1.623 175.722 177.584 -0.398 0.000 1.072 217 A CA -0.620 50.880 52.037 -0.895 0.000 0.691 217 A CB 1.074 19.221 19.000 -1.422 0.000 1.291 217 A HN 0.369 nan 8.150 nan 0.000 0.404 218 I N 1.208 121.550 120.570 -0.379 0.000 2.447 218 I HA 0.358 4.531 4.170 0.005 0.000 0.287 218 I C -1.567 174.432 176.117 -0.197 0.000 1.023 218 I CA -0.304 60.873 61.300 -0.205 0.000 1.083 218 I CB 1.660 39.527 38.000 -0.222 0.000 1.245 218 I HN 0.651 nan 8.210 nan 0.000 0.434 219 Y N 5.492 125.774 120.300 -0.030 0.000 2.328 219 Y HA 0.418 4.971 4.550 0.005 0.000 0.337 219 Y C -0.210 175.736 175.900 0.076 0.000 0.966 219 Y CA -0.456 57.701 58.100 0.094 0.000 1.136 219 Y CB 1.294 39.830 38.460 0.126 0.000 1.170 219 Y HN 0.337 nan 8.280 nan 0.000 0.470 220 F N 2.109 122.220 119.950 0.268 0.000 2.504 220 F HA 0.262 4.792 4.527 0.005 0.000 0.369 220 F C 0.766 176.727 175.800 0.267 0.000 1.082 220 F CA 0.441 58.596 58.000 0.258 0.000 1.216 220 F CB 0.855 40.000 39.000 0.242 0.000 1.108 220 F HN 0.265 nan 8.300 nan 0.000 0.554 221 T N 3.192 117.971 114.554 0.373 0.000 2.881 221 T HA 0.371 4.724 4.350 0.005 0.000 0.290 221 T C -0.404 174.437 174.700 0.235 0.000 1.000 221 T CA -0.677 61.592 62.100 0.281 0.000 0.978 221 T CB 0.708 69.704 68.868 0.213 0.000 0.997 221 T HN 0.490 nan 8.240 nan 0.000 0.443 222 S N 2.568 118.385 115.700 0.195 0.000 2.562 222 S HA 0.533 5.006 4.470 0.005 0.000 0.281 222 S C 0.724 175.380 174.600 0.094 0.000 1.333 222 S CA -0.395 57.892 58.200 0.144 0.000 1.052 222 S CB 0.776 64.062 63.200 0.143 0.000 0.884 222 S HN 0.924 nan 8.310 nan 0.000 0.506 223 G N 0.262 109.097 108.800 0.058 0.000 2.537 223 G HA2 0.414 4.377 3.960 0.005 0.000 0.323 223 G HA3 0.414 4.377 3.960 0.005 0.000 0.323 223 G C 0.768 175.677 174.900 0.015 0.000 1.207 223 G CA -0.461 44.650 45.100 0.018 0.000 0.976 223 G HN 0.605 nan 8.290 nan 0.000 0.487 224 T N -1.112 113.442 114.554 -0.000 0.000 2.849 224 T HA 0.011 4.364 4.350 0.005 0.000 0.270 224 T C 1.209 175.909 174.700 -0.000 0.000 1.066 224 T CA 1.944 64.044 62.100 -0.000 0.000 1.130 224 T CB -0.393 68.466 68.868 -0.015 0.000 0.864 224 T HN 1.011 nan 8.240 nan 0.000 0.481 225 S N -2.005 113.692 115.700 -0.005 0.000 2.705 225 S HA 0.682 5.155 4.470 0.005 0.000 0.280 225 S C 0.355 174.955 174.600 -0.001 0.000 1.174 225 S CA -0.087 58.112 58.200 -0.002 0.000 0.823 225 S CB 1.276 64.474 63.200 -0.004 0.000 1.162 225 S HN 1.019 nan 8.310 nan 0.000 0.487 226 G N -0.014 108.786 108.800 0.001 0.000 2.697 226 G HA2 -0.112 3.851 3.960 0.005 0.000 0.240 226 G HA3 -0.112 3.851 3.960 0.005 0.000 0.240 226 G C -0.790 174.107 174.900 -0.004 0.000 1.346 226 G CA -0.102 45.002 45.100 0.007 0.000 0.887 226 G HN 1.125 nan 8.290 nan 0.000 0.569 227 L N 0.825 122.051 121.223 0.005 0.000 2.358 227 L HA 0.499 4.842 4.340 0.005 0.000 0.268 227 L C -1.784 175.134 176.870 0.080 0.000 1.032 227 L CA -2.006 52.791 54.840 -0.070 0.000 0.805 227 L CB 1.371 43.256 42.059 -0.290 0.000 1.253 227 L HN 0.362 nan 8.230 nan 0.000 0.452 228 P HA 0.030 nan 4.420 nan 0.000 0.264 228 P C -1.157 176.397 177.300 0.422 0.000 1.183 228 P CA 0.242 63.523 63.100 0.301 0.000 0.763 228 P CB 0.342 32.294 31.700 0.420 0.000 0.807 229 K N 2.243 122.797 120.400 0.257 0.000 2.106 229 K HA 0.528 4.851 4.320 0.005 0.000 0.246 229 K C 0.083 176.764 176.600 0.135 0.000 0.987 229 K CA -0.690 55.698 56.287 0.168 0.000 0.904 229 K CB 0.851 33.314 32.500 -0.063 0.000 1.071 229 K HN 0.389 nan 8.250 nan 0.000 0.453 230 M N 2.025 121.635 119.600 0.017 0.000 2.055 230 M HA 0.237 4.720 4.480 0.005 0.000 0.347 230 M C -0.630 175.713 176.300 0.073 0.000 1.123 230 M CA -0.525 54.633 55.300 -0.237 0.000 1.035 230 M CB 1.394 33.751 32.600 -0.405 0.000 1.484 230 M HN 0.647 nan 8.290 nan 0.000 0.428 231 A N 3.616 126.511 122.820 0.125 0.000 2.310 231 A HA 0.277 4.600 4.320 0.005 0.000 0.300 231 A C -0.124 177.522 177.584 0.103 0.000 1.269 231 A CA -0.404 51.751 52.037 0.197 0.000 0.909 231 A CB 0.120 19.177 19.000 0.095 0.000 1.144 231 A HN 0.796 nan 8.150 nan 0.000 0.540 232 E N 2.587 122.775 120.200 -0.019 0.000 2.227 232 E HA 0.292 4.645 4.350 0.005 0.000 0.282 232 E C -0.883 175.600 176.600 -0.195 0.000 1.015 232 E CA -0.418 55.906 56.400 -0.126 0.000 0.823 232 E CB 0.497 30.077 29.700 -0.200 0.000 1.081 232 E HN 0.794 nan 8.360 nan 0.000 0.396 233 H N 1.456 120.474 119.070 -0.088 0.000 2.569 233 H HA 0.245 4.804 4.556 0.005 0.000 0.357 233 H C -0.185 175.050 175.328 -0.154 0.000 1.153 233 H CA -0.552 55.444 56.048 -0.087 0.000 1.193 233 H CB 2.033 31.767 29.762 -0.046 0.000 1.602 233 H HN 0.643 nan 8.280 nan 0.000 0.523 234 S N 1.188 116.911 115.700 0.039 0.000 2.730 234 S HA 0.136 4.609 4.470 0.005 0.000 0.284 234 S C 0.872 175.486 174.600 0.023 0.000 1.153 234 S CA -0.557 57.646 58.200 0.006 0.000 0.995 234 S CB 0.592 63.827 63.200 0.059 0.000 1.058 234 S HN 0.562 nan 8.310 nan 0.000 0.552 235 Y N 0.733 121.127 120.300 0.157 0.000 2.403 235 Y HA -0.067 4.486 4.550 0.005 0.000 0.291 235 Y C 2.999 179.075 175.900 0.293 0.000 1.143 235 Y CA 1.453 59.715 58.100 0.271 0.000 1.257 235 Y CB -0.303 38.341 38.460 0.306 0.000 0.984 235 Y HN 0.836 nan 8.280 nan 0.000 0.550 236 S N -1.738 114.109 115.700 0.245 0.000 2.456 236 S HA -0.092 4.381 4.470 0.005 0.000 0.224 236 S C 2.078 176.672 174.600 -0.011 0.000 1.035 236 S CA 0.428 58.614 58.200 -0.024 0.000 0.940 236 S CB -0.741 62.413 63.200 -0.076 0.000 0.799 236 S HN 0.384 nan 8.310 nan 0.000 0.508 237 S N 1.820 117.562 115.700 0.069 0.000 2.423 237 S HA 0.106 4.579 4.470 0.005 0.000 0.231 237 S C 1.683 176.318 174.600 0.059 0.000 1.014 237 S CA 0.841 59.107 58.200 0.110 0.000 0.965 237 S CB -0.652 62.700 63.200 0.252 0.000 0.785 237 S HN 0.534 nan 8.310 nan 0.000 0.495 238 L N 0.463 121.706 121.223 0.034 0.000 2.276 238 L HA 0.345 4.688 4.340 0.005 0.000 0.194 238 L C 3.013 179.933 176.870 0.084 0.000 1.099 238 L CA 0.742 55.570 54.840 -0.019 0.000 0.800 238 L CB -1.170 40.879 42.059 -0.018 0.000 0.994 238 L HN 0.434 nan 8.230 nan 0.000 0.475 239 G N 0.180 109.126 108.800 0.243 0.000 2.404 239 G HA2 -0.231 3.732 3.960 0.005 0.000 0.215 239 G HA3 -0.231 3.732 3.960 0.005 0.000 0.215 239 G C 1.508 176.628 174.900 0.367 0.000 1.174 239 G CA 0.656 46.094 45.100 0.563 0.000 0.780 239 G HN 0.126 nan 8.290 nan 0.000 0.537 240 L N 0.628 121.726 121.223 -0.209 0.000 2.072 240 L HA 0.202 4.545 4.340 0.005 0.000 0.205 240 L C 2.604 179.398 176.870 -0.125 0.000 1.079 240 L CA 1.992 56.518 54.840 -0.524 0.000 0.752 240 L CB -0.555 40.983 42.059 -0.868 0.000 0.906 240 L HN 0.177 nan 8.230 nan 0.000 0.436 241 K N 0.341 120.700 120.400 -0.069 0.000 2.020 241 K HA -0.142 4.181 4.320 0.005 0.000 0.212 241 K C 2.010 178.629 176.600 0.031 0.000 1.050 241 K CA 2.014 58.281 56.287 -0.034 0.000 0.929 241 K CB -0.800 31.675 32.500 -0.040 0.000 0.714 241 K HN 0.375 nan 8.250 nan 0.000 0.443 242 A N 0.763 123.649 122.820 0.109 0.000 1.933 242 A HA -0.194 4.129 4.320 0.005 0.000 0.218 242 A C 2.176 179.929 177.584 0.280 0.000 1.175 242 A CA 2.004 54.161 52.037 0.201 0.000 0.628 242 A CB -0.604 18.532 19.000 0.226 0.000 0.814 242 A HN 0.460 nan 8.150 nan 0.000 0.444 243 K N -0.953 119.634 120.400 0.312 0.000 2.097 243 K HA -0.081 4.242 4.320 0.005 0.000 0.205 243 K C 2.012 178.721 176.600 0.182 0.000 1.050 243 K CA 1.618 58.080 56.287 0.291 0.000 0.938 243 K CB -0.229 32.447 32.500 0.294 0.000 0.718 243 K HN 0.496 nan 8.250 nan 0.000 0.442 244 M N 0.805 120.471 119.600 0.109 0.000 2.175 244 M HA -0.130 4.353 4.480 0.005 0.000 0.264 244 M C 0.943 177.293 176.300 0.083 0.000 1.063 244 M CA 1.333 56.673 55.300 0.066 0.000 1.119 244 M CB 0.109 32.713 32.600 0.006 0.000 1.377 244 M HN 0.041 nan 8.290 nan 0.000 0.415 245 D N 0.875 121.338 120.400 0.104 0.000 2.349 245 D HA 0.121 4.763 4.640 0.005 0.000 0.224 245 D C 0.396 176.879 176.300 0.304 0.000 1.029 245 D CA 0.237 54.330 54.000 0.154 0.000 0.879 245 D CB -0.179 40.674 40.800 0.088 0.000 0.906 245 D HN 0.202 nan 8.370 nan 0.000 0.528 246 A N 0.249 123.223 122.820 0.257 0.000 2.573 246 A HA 0.356 4.679 4.320 0.005 0.000 0.250 246 A C 1.578 179.290 177.584 0.213 0.000 1.049 246 A CA 1.017 53.210 52.037 0.260 0.000 0.767 246 A CB -0.260 18.893 19.000 0.255 0.000 0.965 246 A HN 0.372 nan 8.150 nan 0.000 0.514 247 G N 1.826 110.722 108.800 0.161 0.000 2.201 247 G HA2 -0.264 3.699 3.960 0.005 0.000 0.212 247 G HA3 -0.264 3.699 3.960 0.005 0.000 0.212 247 G C 0.920 175.867 174.900 0.079 0.000 0.994 247 G CA 0.681 45.835 45.100 0.091 0.000 0.644 247 G HN 1.627 nan 8.290 nan 0.000 0.508 248 W N 1.899 123.229 121.300 0.050 0.000 2.364 248 W HA -0.090 4.573 4.660 0.005 0.000 0.281 248 W C 1.556 178.095 176.519 0.032 0.000 1.219 248 W CA 2.131 59.494 57.345 0.030 0.000 1.220 248 W CB -1.482 27.984 29.460 0.009 0.000 1.127 248 W HN 0.656 nan 8.180 nan 0.000 0.556 249 T N -2.179 111.906 114.554 -0.782 0.000 3.118 249 T HA 0.322 4.675 4.350 0.005 0.000 0.260 249 T C 1.774 176.302 174.700 -0.287 0.000 1.139 249 T CA 1.120 62.740 62.100 -0.801 0.000 1.085 249 T CB -0.463 67.848 68.868 -0.928 0.000 0.934 249 T HN 0.546 nan 8.240 nan 0.000 0.518 250 G N 0.558 109.276 108.800 -0.137 0.000 2.234 250 G HA2 -0.214 3.749 3.960 0.005 0.000 0.235 250 G HA3 -0.214 3.749 3.960 0.005 0.000 0.235 250 G C -0.076 174.807 174.900 -0.028 0.000 0.997 250 G CA -0.037 45.039 45.100 -0.040 0.000 0.623 250 G HN 0.664 nan 8.290 nan 0.000 0.514 251 L N 1.064 122.245 121.223 -0.068 0.000 2.492 251 L HA 0.560 4.903 4.340 0.005 0.000 0.280 251 L C 0.612 177.493 176.870 0.018 0.000 1.240 251 L CA 0.840 55.667 54.840 -0.023 0.000 0.831 251 L CB 0.549 42.582 42.059 -0.043 0.000 1.100 251 L HN 0.487 nan 8.230 nan 0.000 0.505 252 Q N 1.430 121.253 119.800 0.039 0.000 2.553 252 Q HA 0.454 4.797 4.340 0.005 0.000 0.293 252 Q C 0.588 176.613 176.000 0.041 0.000 1.038 252 Q CA -0.286 55.546 55.803 0.049 0.000 0.777 252 Q CB 1.615 30.383 28.738 0.050 0.000 1.487 252 Q HN 0.746 nan 8.270 nan 0.000 0.426 253 A N 0.628 123.463 122.820 0.025 0.000 1.948 253 A HA -0.184 4.139 4.320 0.005 0.000 0.220 253 A C 1.535 179.104 177.584 -0.024 0.000 1.177 253 A CA 2.474 54.485 52.037 -0.043 0.000 0.636 253 A CB -0.488 18.480 19.000 -0.054 0.000 0.815 253 A HN 0.630 nan 8.150 nan 0.000 0.449 254 S N -0.785 114.929 115.700 0.022 0.000 2.561 254 S HA 0.308 4.781 4.470 0.005 0.000 0.245 254 S C -0.569 174.075 174.600 0.074 0.000 1.001 254 S CA -0.607 57.621 58.200 0.047 0.000 1.002 254 S CB -0.129 63.098 63.200 0.044 0.000 0.805 254 S HN 0.349 nan 8.310 nan 0.000 0.458 255 D N 1.254 121.703 120.400 0.081 0.000 2.442 255 D HA 0.542 5.185 4.640 0.005 0.000 0.254 255 D C -0.307 176.065 176.300 0.121 0.000 1.069 255 D CA -0.633 53.422 54.000 0.091 0.000 1.017 255 D CB 1.134 41.977 40.800 0.072 0.000 1.172 255 D HN 0.233 nan 8.370 nan 0.000 0.561 256 I N 0.981 121.619 120.570 0.114 0.000 2.406 256 I HA 0.324 4.497 4.170 0.005 0.000 0.290 256 I C -0.391 175.786 176.117 0.099 0.000 0.999 256 I CA -0.595 60.785 61.300 0.133 0.000 1.124 256 I CB 1.638 39.708 38.000 0.118 0.000 1.289 256 I HN 0.067 nan 8.210 nan 0.000 0.441 257 M N 6.539 126.214 119.600 0.126 0.000 2.336 257 M HA 0.359 4.842 4.480 0.005 0.000 0.342 257 M C -1.712 174.721 176.300 0.222 0.000 1.128 257 M CA -0.388 54.982 55.300 0.117 0.000 1.016 257 M CB 1.947 34.584 32.600 0.060 0.000 1.665 257 M HN 0.612 nan 8.290 nan 0.000 0.445 258 W N 5.640 126.921 121.300 -0.031 0.000 2.394 258 W HA 0.447 5.109 4.660 0.003 0.000 0.312 258 W C -1.144 175.354 176.519 -0.036 0.000 0.981 258 W CA -0.693 56.649 57.345 -0.006 0.000 1.519 258 W CB 0.814 30.229 29.460 -0.073 0.000 1.304 258 W HN 0.547 nan 8.180 nan 0.000 0.412 259 T N 6.758 121.354 114.554 0.069 0.000 2.814 259 T HA 0.353 4.706 4.350 0.005 0.000 0.297 259 T C 0.195 174.741 174.700 -0.256 0.000 0.956 259 T CA 0.116 62.153 62.100 -0.105 0.000 1.123 259 T CB 0.556 69.426 68.868 0.003 0.000 0.902 259 T HN 0.165 nan 8.240 nan 0.000 0.528 260 I N 3.382 123.691 120.570 -0.435 0.000 2.330 260 I HA 0.424 4.597 4.170 0.005 0.000 0.286 260 I C 0.310 176.344 176.117 -0.139 0.000 1.025 260 I CA -0.180 60.849 61.300 -0.452 0.000 1.197 260 I CB 0.927 38.483 38.000 -0.740 0.000 1.358 260 I HN 0.503 nan 8.210 nan 0.000 0.467 261 S N 4.822 120.467 115.700 -0.091 0.000 2.543 261 S HA 0.194 4.667 4.470 0.005 0.000 0.271 261 S C -1.045 173.307 174.600 -0.413 0.000 1.148 261 S CA -0.846 57.300 58.200 -0.090 0.000 0.914 261 S CB 1.657 64.877 63.200 0.034 0.000 1.096 261 S HN 0.611 nan 8.310 nan 0.000 0.471 262 D N 2.569 122.332 120.400 -1.061 0.000 2.533 262 D HA 0.015 4.658 4.640 0.005 0.000 0.236 262 D C 1.711 177.534 176.300 -0.795 0.000 1.137 262 D CA 0.831 54.178 54.000 -1.089 0.000 0.867 262 D CB 1.444 41.121 40.800 -1.870 0.000 1.170 262 D HN 0.755 nan 8.370 nan 0.000 0.474 263 T N 0.623 114.800 114.554 -0.628 0.000 2.929 263 T HA -0.060 4.293 4.350 0.005 0.000 0.271 263 T C 1.745 176.210 174.700 -0.392 0.000 1.085 263 T CA 0.883 62.484 62.100 -0.831 0.000 1.125 263 T CB -0.183 67.989 68.868 -1.160 0.000 0.874 263 T HN 0.398 nan 8.240 nan 0.000 0.494 264 G N -0.184 108.484 108.800 -0.220 0.000 2.848 264 G HA2 0.160 4.123 3.960 0.005 0.000 0.208 264 G HA3 0.160 4.123 3.960 0.005 0.000 0.208 264 G C 0.028 175.117 174.900 0.315 0.000 1.152 264 G CA -0.592 44.566 45.100 0.096 0.000 0.789 264 G HN 0.406 nan 8.290 nan 0.000 0.531 265 W N -0.404 120.916 121.300 0.034 0.000 2.313 265 W HA 0.453 5.115 4.660 0.004 0.000 0.328 265 W C 1.151 177.655 176.519 -0.025 0.000 1.197 265 W CA -2.071 55.249 57.345 -0.042 0.000 1.235 265 W CB 0.675 30.021 29.460 -0.191 0.000 1.158 265 W HN -0.113 nan 8.180 nan 0.000 0.578 266 I N 2.403 122.944 120.570 -0.049 0.000 2.454 266 I HA -0.290 3.883 4.170 0.005 0.000 0.254 266 I C 2.187 178.240 176.117 -0.106 0.000 1.156 266 I CA 0.860 61.930 61.300 -0.384 0.000 1.433 266 I CB -0.041 37.526 38.000 -0.721 0.000 1.082 266 I HN 0.355 nan 8.210 nan 0.000 0.432 267 L N 0.834 122.047 121.223 -0.017 0.000 2.129 267 L HA -0.304 4.039 4.340 0.005 0.000 0.212 267 L C 1.999 178.894 176.870 0.042 0.000 1.087 267 L CA 2.006 56.858 54.840 0.019 0.000 0.757 267 L CB -1.169 40.928 42.059 0.063 0.000 0.896 267 L HN 0.348 nan 8.230 nan 0.000 0.434 268 N N -0.991 117.731 118.700 0.037 0.000 2.188 268 N HA -0.196 4.547 4.740 0.005 0.000 0.184 268 N C 1.869 177.371 175.510 -0.013 0.000 1.018 268 N CA 1.186 54.185 53.050 -0.084 0.000 0.858 268 N CB 0.014 38.269 38.487 -0.388 0.000 0.989 268 N HN 0.390 nan 8.380 nan 0.000 0.426 269 I N 1.034 121.672 120.570 0.113 0.000 2.406 269 I HA -0.078 4.095 4.170 0.005 0.000 0.249 269 I C 1.838 177.964 176.117 0.014 0.000 1.122 269 I CA 0.927 62.307 61.300 0.134 0.000 1.431 269 I CB -0.041 38.127 38.000 0.280 0.000 1.087 269 I HN 0.128 nan 8.210 nan 0.000 0.424 270 L N -1.314 119.913 121.223 0.007 0.000 2.209 270 L HA -0.112 4.231 4.340 0.005 0.000 0.207 270 L C 2.249 179.167 176.870 0.081 0.000 1.094 270 L CA 0.647 55.497 54.840 0.017 0.000 0.790 270 L CB -0.332 41.724 42.059 -0.005 0.000 0.932 270 L HN 0.299 nan 8.230 nan 0.000 0.447 271 C N -2.460 116.883 119.300 0.072 0.000 2.406 271 C HA 0.039 4.502 4.460 0.005 0.000 0.343 271 C C 3.083 178.085 174.990 0.020 0.000 1.397 271 C CA 0.468 59.526 59.018 0.067 0.000 2.069 271 C CB 0.359 28.139 27.740 0.066 0.000 2.374 271 C HN 0.445 nan 8.230 nan 0.000 0.545 272 S N -0.042 115.684 115.700 0.042 0.000 2.428 272 S HA 0.025 4.498 4.470 0.005 0.000 0.230 272 S C 1.509 176.122 174.600 0.022 0.000 1.014 272 S CA 1.157 59.418 58.200 0.102 0.000 0.957 272 S CB -0.104 63.246 63.200 0.250 0.000 0.784 272 S HN 0.581 nan 8.310 nan 0.000 0.499 273 L N -0.785 120.392 121.223 -0.077 0.000 2.590 273 L HA 0.382 4.725 4.340 0.005 0.000 0.181 273 L C 2.224 178.879 176.870 -0.358 0.000 1.134 273 L CA 0.362 54.980 54.840 -0.370 0.000 0.850 273 L CB -0.167 41.799 42.059 -0.154 0.000 1.172 273 L HN 0.261 nan 8.230 nan 0.000 0.498 274 M N -0.217 119.278 119.600 -0.173 0.000 2.193 274 M HA -0.138 4.345 4.480 0.005 0.000 0.265 274 M C 1.984 178.432 176.300 0.246 0.000 1.071 274 M CA 1.488 56.725 55.300 -0.105 0.000 1.140 274 M CB -0.201 32.203 32.600 -0.327 0.000 1.369 274 M HN 0.272 nan 8.290 nan 0.000 0.423 275 E N 1.277 121.570 120.200 0.154 0.000 2.021 275 E HA -0.167 4.186 4.350 0.005 0.000 0.200 275 E C -0.842 175.884 176.600 0.210 0.000 1.015 275 E CA 2.076 58.590 56.400 0.191 0.000 0.824 275 E CB -1.402 28.352 29.700 0.090 0.000 0.762 275 E HN 0.225 nan 8.360 nan 0.000 0.454 276 P HA -0.154 nan 4.420 nan 0.000 0.215 276 P C 0.913 178.488 177.300 0.459 0.000 1.153 276 P CA 1.495 64.719 63.100 0.207 0.000 0.853 276 P CB -0.358 31.403 31.700 0.103 0.000 0.788 277 W N 0.113 121.655 121.300 0.403 0.000 2.584 277 W HA 0.238 4.901 4.660 0.005 0.000 0.264 277 W C 2.556 179.426 176.519 0.586 0.000 1.264 277 W CA 0.214 57.886 57.345 0.544 0.000 1.306 277 W CB -1.838 28.039 29.460 0.696 0.000 1.110 277 W HN 0.007 nan 8.180 nan 0.000 0.606 278 A N 0.159 123.452 122.820 0.788 0.000 1.933 278 A HA -0.120 4.203 4.320 0.005 0.000 0.218 278 A C 2.021 179.969 177.584 0.607 0.000 1.175 278 A CA 1.281 53.700 52.037 0.638 0.000 0.628 278 A CB -0.786 18.535 19.000 0.536 0.000 0.814 278 A HN 0.245 nan 8.150 nan 0.000 0.444 279 L N -1.633 119.828 121.223 0.397 0.000 2.509 279 L HA 0.205 4.548 4.340 0.005 0.000 0.222 279 L C 1.686 178.401 176.870 -0.259 0.000 1.123 279 L CA 0.534 55.505 54.840 0.217 0.000 0.856 279 L CB -0.090 42.054 42.059 0.141 0.000 0.985 279 L HN 0.574 nan 8.230 nan 0.000 0.456 280 G N 0.292 108.693 108.800 -0.666 0.000 2.143 280 G HA2 -0.269 3.694 3.960 0.005 0.000 0.248 280 G HA3 -0.269 3.694 3.960 0.005 0.000 0.248 280 G C 0.364 175.047 174.900 -0.361 0.000 0.991 280 G CA 0.143 44.267 45.100 -1.627 0.000 0.689 280 G HN 0.496 nan 8.290 nan 0.000 0.522 281 A N -1.117 121.747 122.820 0.074 0.000 2.272 281 A HA 0.693 5.016 4.320 0.005 0.000 0.275 281 A C 1.013 178.842 177.584 0.408 0.000 1.096 281 A CA 0.371 52.532 52.037 0.208 0.000 0.822 281 A CB 0.785 19.878 19.000 0.155 0.000 1.088 281 A HN 1.599 nan 8.150 nan 0.000 0.495 282 C N 0.155 119.637 119.300 0.302 0.000 2.401 282 C HA 0.689 5.152 4.460 0.005 0.000 0.365 282 C C 0.825 175.986 174.990 0.285 0.000 1.250 282 C CA 0.121 59.326 59.018 0.313 0.000 2.131 282 C CB 0.142 28.050 27.740 0.281 0.000 2.445 282 C HN 0.873 nan 8.230 nan 0.000 0.550 283 T N 4.593 119.320 114.554 0.289 0.000 2.794 283 T HA 0.518 4.871 4.350 0.005 0.000 0.280 283 T C -0.972 173.819 174.700 0.151 0.000 0.987 283 T CA -0.264 61.924 62.100 0.147 0.000 0.993 283 T CB 0.294 69.121 68.868 -0.068 0.000 0.939 283 T HN 0.546 nan 8.240 nan 0.000 0.449 284 F N 5.505 125.442 119.950 -0.022 0.000 2.408 284 F HA 0.673 5.203 4.527 0.004 0.000 0.344 284 F C -0.759 174.943 175.800 -0.164 0.000 1.112 284 F CA -0.472 57.410 58.000 -0.197 0.000 1.096 284 F CB 1.111 39.861 39.000 -0.418 0.000 1.129 284 F HN 0.296 nan 8.300 nan 0.000 0.486 285 V N 5.836 125.311 119.914 -0.732 0.000 2.531 285 V HA 0.282 4.405 4.120 0.005 0.000 0.301 285 V C -0.924 174.761 176.094 -0.683 0.000 1.034 285 V CA -0.771 61.283 62.300 -0.411 0.000 0.865 285 V CB 1.478 33.096 31.823 -0.341 0.000 0.995 285 V HN 0.672 nan 8.190 nan 0.000 0.424 286 H N 3.844 122.710 119.070 -0.339 0.000 2.466 286 H HA 0.386 4.945 4.556 0.005 0.000 0.338 286 H C 0.434 175.678 175.328 -0.140 0.000 1.091 286 H CA -0.586 55.215 56.048 -0.411 0.000 1.207 286 H CB 2.201 31.818 29.762 -0.242 0.000 1.466 286 H HN 0.607 nan 8.280 nan 0.000 0.493 287 L N 5.413 126.609 121.223 -0.045 0.000 2.043 287 L HA -0.102 4.241 4.340 0.005 0.000 0.212 287 L C 1.250 178.268 176.870 0.247 0.000 1.075 287 L CA 1.318 56.274 54.840 0.192 0.000 0.752 287 L CB -0.466 41.674 42.059 0.135 0.000 0.891 287 L HN 0.863 nan 8.230 nan 0.000 0.432 288 L N -0.087 121.366 121.223 0.383 0.000 3.795 288 L HA -0.219 4.124 4.340 0.005 0.000 0.489 288 L C -1.235 175.696 176.870 0.102 0.000 1.259 288 L CA -0.040 54.854 54.840 0.091 0.000 0.765 288 L CB -1.063 40.955 42.059 -0.068 0.000 1.519 288 L HN 0.335 nan 8.230 nan 0.000 0.842 289 P HA -0.166 nan 4.420 nan 0.000 0.218 289 P C 0.831 178.199 177.300 0.113 0.000 1.148 289 P CA 1.365 64.532 63.100 0.111 0.000 0.822 289 P CB 0.155 31.914 31.700 0.097 0.000 0.784 290 K N -1.944 118.519 120.400 0.106 0.000 2.478 290 K HA 0.160 4.483 4.320 0.005 0.000 0.205 290 K C -0.012 176.709 176.600 0.201 0.000 1.033 290 K CA -0.868 55.494 56.287 0.125 0.000 1.091 290 K CB -0.173 32.377 32.500 0.084 0.000 0.844 290 K HN -0.072 nan 8.250 nan 0.000 0.507 291 F N 2.725 122.673 119.950 -0.003 0.000 2.943 291 F HA -0.269 4.261 4.527 0.004 0.000 0.258 291 F C -0.261 175.528 175.800 -0.017 0.000 0.995 291 F CA 0.320 58.310 58.000 -0.016 0.000 0.896 291 F CB -0.734 38.268 39.000 0.003 0.000 0.821 291 F HN 0.096 nan 8.300 nan 0.000 0.828 292 D N 2.046 122.460 120.400 0.024 0.000 2.313 292 D HA 0.244 4.887 4.640 0.005 0.000 0.239 292 D C -1.366 174.914 176.300 -0.035 0.000 1.142 292 D CA -2.186 51.829 54.000 0.026 0.000 0.847 292 D CB 1.401 42.206 40.800 0.008 0.000 1.082 292 D HN -0.019 nan 8.370 nan 0.000 0.480 293 P HA -0.145 nan 4.420 nan 0.000 0.216 293 P C 1.599 178.888 177.300 -0.018 0.000 1.150 293 P CA 0.322 63.419 63.100 -0.005 0.000 0.837 293 P CB 0.356 32.087 31.700 0.052 0.000 0.786 294 L N -0.440 120.778 121.223 -0.008 0.000 2.141 294 L HA -0.096 4.247 4.340 0.005 0.000 0.209 294 L C 2.218 179.030 176.870 -0.097 0.000 1.094 294 L CA 1.608 56.428 54.840 -0.033 0.000 0.763 294 L CB -1.109 40.953 42.059 0.003 0.000 0.908 294 L HN -0.223 nan 8.230 nan 0.000 0.437 295 V N -0.404 119.457 119.914 -0.089 0.000 2.307 295 V HA -0.279 3.844 4.120 0.005 0.000 0.245 295 V C 2.477 178.490 176.094 -0.135 0.000 1.045 295 V CA 2.034 64.259 62.300 -0.124 0.000 1.024 295 V CB -0.480 31.251 31.823 -0.153 0.000 0.651 295 V HN 0.379 nan 8.190 nan 0.000 0.449 296 I N -0.399 120.104 120.570 -0.112 0.000 2.208 296 I HA -0.274 3.899 4.170 0.005 0.000 0.245 296 I C 2.394 178.541 176.117 0.050 0.000 1.097 296 I CA 1.516 62.824 61.300 0.013 0.000 1.363 296 I CB -0.316 37.606 38.000 -0.130 0.000 1.051 296 I HN 0.311 nan 8.210 nan 0.000 0.413 297 L N 0.831 122.039 121.223 -0.026 0.000 2.044 297 L HA -0.162 4.181 4.340 0.005 0.000 0.205 297 L C 2.388 179.180 176.870 -0.130 0.000 1.075 297 L CA 1.849 56.687 54.840 -0.005 0.000 0.747 297 L CB -0.541 41.517 42.059 -0.001 0.000 0.903 297 L HN 0.028 nan 8.230 nan 0.000 0.435 298 K N -1.238 118.968 120.400 -0.323 0.000 2.063 298 K HA -0.154 4.169 4.320 0.005 0.000 0.208 298 K C 1.893 178.439 176.600 -0.090 0.000 1.048 298 K CA 1.954 58.018 56.287 -0.373 0.000 0.928 298 K CB -0.383 31.935 32.500 -0.305 0.000 0.713 298 K HN 0.380 nan 8.250 nan 0.000 0.442 299 T N 1.749 116.281 114.554 -0.037 0.000 2.746 299 T HA -0.087 4.266 4.350 0.005 0.000 0.267 299 T C 1.797 176.481 174.700 -0.026 0.000 1.039 299 T CA 0.953 63.045 62.100 -0.013 0.000 1.142 299 T CB -0.116 68.594 68.868 -0.263 0.000 0.866 299 T HN 0.114 nan 8.240 nan 0.000 0.444 300 L N 0.524 121.784 121.223 0.062 0.000 2.093 300 L HA -0.070 4.273 4.340 0.005 0.000 0.208 300 L C 2.818 179.903 176.870 0.359 0.000 1.085 300 L CA 0.939 55.867 54.840 0.146 0.000 0.755 300 L CB -0.391 41.709 42.059 0.070 0.000 0.904 300 L HN 0.260 nan 8.230 nan 0.000 0.435 301 S N -1.229 114.666 115.700 0.325 0.000 2.395 301 S HA -0.094 4.379 4.470 0.005 0.000 0.225 301 S C 2.068 176.826 174.600 0.263 0.000 1.027 301 S CA 1.368 59.797 58.200 0.381 0.000 0.965 301 S CB 0.100 63.504 63.200 0.340 0.000 0.812 301 S HN 0.374 nan 8.310 nan 0.000 0.482 302 S N -0.438 115.305 115.700 0.072 0.000 2.458 302 S HA 0.267 4.740 4.470 0.005 0.000 0.223 302 S C -0.251 174.105 174.600 -0.407 0.000 1.019 302 S CA 0.150 58.256 58.200 -0.155 0.000 0.937 302 S CB -0.013 63.037 63.200 -0.250 0.000 0.788 302 S HN 0.532 nan 8.310 nan 0.000 0.511 303 Y N 1.240 121.343 120.300 -0.328 0.000 2.446 303 Y HA 0.391 4.944 4.550 0.004 0.000 0.338 303 Y C -2.380 173.102 175.900 -0.697 0.000 1.055 303 Y CA -2.564 55.215 58.100 -0.535 0.000 1.101 303 Y CB 0.992 38.912 38.460 -0.900 0.000 1.221 303 Y HN -0.116 nan 8.280 nan 0.000 0.460 304 P HA 0.060 nan 4.420 nan 0.000 0.225 304 P C -0.532 176.625 177.300 -0.239 0.000 1.768 304 P CA 0.267 63.096 63.100 -0.452 0.000 0.943 304 P CB -0.528 31.086 31.700 -0.144 0.000 1.936 305 I N 1.197 121.616 120.570 -0.252 0.000 2.533 305 I HA 0.060 4.232 4.170 0.005 0.000 0.284 305 I C 1.588 177.759 176.117 0.091 0.000 1.109 305 I CA 0.317 61.550 61.300 -0.111 0.000 1.412 305 I CB 0.652 38.570 38.000 -0.138 0.000 1.396 305 I HN 0.064 nan 8.210 nan 0.000 0.543 306 K N 3.540 123.984 120.400 0.073 0.000 2.190 306 K HA 0.159 4.482 4.320 0.005 0.000 0.202 306 K C 0.389 177.035 176.600 0.077 0.000 1.045 306 K CA 0.667 57.014 56.287 0.100 0.000 0.976 306 K CB 0.422 32.972 32.500 0.084 0.000 0.849 306 K HN 0.619 nan 8.250 nan 0.000 0.468 307 S N 0.665 116.396 115.700 0.053 0.000 2.501 307 S HA 0.540 5.013 4.470 0.005 0.000 0.301 307 S C -0.675 173.943 174.600 0.030 0.000 1.096 307 S CA -0.885 57.330 58.200 0.025 0.000 1.063 307 S CB 1.488 64.675 63.200 -0.022 0.000 1.042 307 S HN 0.319 nan 8.310 nan 0.000 0.494 308 M N 1.774 121.377 119.600 0.005 0.000 2.464 308 M HA 0.834 5.317 4.480 0.005 0.000 0.308 308 M C -1.063 175.185 176.300 -0.087 0.000 1.127 308 M CA -0.877 54.392 55.300 -0.052 0.000 0.913 308 M CB 1.909 34.449 32.600 -0.100 0.000 1.689 308 M HN 0.575 nan 8.290 nan 0.000 0.445 309 M N 2.572 122.078 119.600 -0.157 0.000 2.464 309 M HA 0.953 5.436 4.480 0.005 0.000 0.308 309 M C -1.136 175.042 176.300 -0.204 0.000 1.127 309 M CA 0.141 55.371 55.300 -0.116 0.000 0.913 309 M CB 2.482 35.033 32.600 -0.081 0.000 1.689 309 M HN 0.994 nan 8.290 nan 0.000 0.445 310 G N 2.220 110.946 108.800 -0.124 0.000 2.579 310 G HA2 0.670 4.633 3.960 0.005 0.000 0.292 310 G HA3 0.670 4.633 3.960 0.005 0.000 0.292 310 G C -1.821 173.055 174.900 -0.040 0.000 1.484 310 G CA -0.399 44.597 45.100 -0.173 0.000 0.813 310 G HN 1.064 nan 8.290 nan 0.000 0.515 311 A N 1.359 124.163 122.820 -0.025 0.000 2.445 311 A HA 0.621 4.944 4.320 0.005 0.000 0.242 311 A C -0.715 176.894 177.584 0.042 0.000 1.075 311 A CA -0.526 51.499 52.037 -0.020 0.000 0.777 311 A CB 0.233 19.204 19.000 -0.049 0.000 1.013 311 A HN 0.393 nan 8.150 nan 0.000 0.493 312 P HA -0.231 nan 4.420 nan 0.000 0.218 312 P C 1.436 178.796 177.300 0.101 0.000 1.152 312 P CA 1.349 64.509 63.100 0.099 0.000 0.857 312 P CB -0.021 31.690 31.700 0.018 0.000 0.787 313 I N -0.774 119.835 120.570 0.065 0.000 2.248 313 I HA -0.224 3.949 4.170 0.005 0.000 0.248 313 I C 1.930 178.094 176.117 0.078 0.000 1.107 313 I CA 1.525 62.870 61.300 0.075 0.000 1.373 313 I CB -0.734 37.310 38.000 0.074 0.000 1.055 313 I HN -0.219 nan 8.210 nan 0.000 0.418 314 V N -0.023 119.911 119.914 0.034 0.000 2.287 314 V HA -0.346 3.777 4.120 0.005 0.000 0.248 314 V C 2.276 178.255 176.094 -0.190 0.000 1.053 314 V CA 2.305 64.544 62.300 -0.102 0.000 1.027 314 V CB -1.178 30.445 31.823 -0.333 0.000 0.646 314 V HN 0.408 nan 8.190 nan 0.000 0.447 315 Y N 0.422 120.613 120.300 -0.181 0.000 2.224 315 Y HA -0.158 4.395 4.550 0.005 0.000 0.289 315 Y C 2.693 178.565 175.900 -0.046 0.000 1.146 315 Y CA 1.465 59.398 58.100 -0.279 0.000 1.182 315 Y CB -0.442 37.715 38.460 -0.505 0.000 0.983 315 Y HN 0.115 nan 8.280 nan 0.000 0.524 316 R N -0.574 120.010 120.500 0.140 0.000 2.092 316 R HA -0.149 4.194 4.340 0.005 0.000 0.231 316 R C 2.178 178.556 176.300 0.130 0.000 1.119 316 R CA 1.625 57.805 56.100 0.133 0.000 0.970 316 R CB -0.325 30.034 30.300 0.098 0.000 0.864 316 R HN 0.388 nan 8.270 nan 0.000 0.440 317 M N 0.336 120.001 119.600 0.109 0.000 2.132 317 M HA -0.125 4.358 4.480 0.005 0.000 0.263 317 M C 2.205 178.580 176.300 0.126 0.000 1.065 317 M CA 1.509 56.875 55.300 0.109 0.000 1.122 317 M CB -0.231 32.434 32.600 0.109 0.000 1.365 317 M HN 0.157 nan 8.290 nan 0.000 0.411 318 L N 0.066 121.373 121.223 0.140 0.000 2.131 318 L HA -0.188 4.154 4.340 0.005 0.000 0.210 318 L C 2.276 179.315 176.870 0.282 0.000 1.092 318 L CA 0.940 55.907 54.840 0.211 0.000 0.759 318 L CB -0.534 41.689 42.059 0.273 0.000 0.903 318 L HN 0.340 nan 8.230 nan 0.000 0.435 319 L N -0.793 120.613 121.223 0.305 0.000 2.201 319 L HA -0.166 4.177 4.340 0.005 0.000 0.212 319 L C 2.550 179.523 176.870 0.173 0.000 1.105 319 L CA 0.561 55.565 54.840 0.274 0.000 0.775 319 L CB -0.339 41.892 42.059 0.287 0.000 0.913 319 L HN 0.315 nan 8.230 nan 0.000 0.440 320 Q N -0.297 119.591 119.800 0.147 0.000 2.369 320 Q HA -0.021 4.322 4.340 0.005 0.000 0.206 320 Q C 0.711 176.774 176.000 0.105 0.000 0.963 320 Q CA 0.758 56.626 55.803 0.109 0.000 0.894 320 Q CB -0.034 28.761 28.738 0.095 0.000 0.965 320 Q HN 0.493 nan 8.270 nan 0.000 0.475 321 Q N 0.364 120.239 119.800 0.126 0.000 2.185 321 Q HA 0.120 4.463 4.340 0.005 0.000 0.225 321 Q C -0.303 175.769 176.000 0.121 0.000 0.983 321 Q CA -0.275 55.603 55.803 0.125 0.000 0.950 321 Q CB 0.408 29.232 28.738 0.144 0.000 1.176 321 Q HN -0.028 nan 8.270 nan 0.000 0.510 322 D N 1.316 121.790 120.400 0.123 0.000 2.453 322 D HA 0.115 4.758 4.640 0.005 0.000 0.223 322 D C 0.768 177.124 176.300 0.093 0.000 1.183 322 D CA 0.017 54.069 54.000 0.087 0.000 0.933 322 D CB 0.094 40.933 40.800 0.066 0.000 1.038 322 D HN 0.392 nan 8.370 nan 0.000 0.513 323 L N 2.153 123.411 121.223 0.058 0.000 2.291 323 L HA -0.120 4.223 4.340 0.005 0.000 0.214 323 L C 2.297 179.114 176.870 -0.089 0.000 1.120 323 L CA 0.678 55.526 54.840 0.013 0.000 0.799 323 L CB -0.439 41.603 42.059 -0.028 0.000 0.925 323 L HN 0.323 nan 8.230 nan 0.000 0.446 324 S N -1.371 114.280 115.700 -0.081 0.000 2.453 324 S HA -0.086 4.387 4.470 0.005 0.000 0.231 324 S C 2.020 176.530 174.600 -0.150 0.000 1.005 324 S CA 0.931 59.060 58.200 -0.119 0.000 0.949 324 S CB -0.114 63.033 63.200 -0.089 0.000 0.774 324 S HN 0.337 nan 8.310 nan 0.000 0.510 325 S N 0.519 116.128 115.700 -0.153 0.000 2.345 325 S HA 0.110 4.583 4.470 0.005 0.000 0.219 325 S C -0.092 174.236 174.600 -0.454 0.000 1.031 325 S CA 0.614 58.623 58.200 -0.318 0.000 0.984 325 S CB -0.415 62.568 63.200 -0.362 0.000 0.874 325 S HN 0.638 nan 8.310 nan 0.000 0.451 326 Y N 1.957 122.211 120.300 -0.076 0.000 2.342 326 Y HA 0.491 5.043 4.550 0.003 0.000 0.338 326 Y C 0.283 176.019 175.900 -0.273 0.000 0.965 326 Y CA -0.727 57.325 58.100 -0.081 0.000 1.159 326 Y CB 0.753 39.235 38.460 0.035 0.000 1.157 326 Y HN -0.162 nan 8.280 nan 0.000 0.486 327 K N 3.928 124.218 120.400 -0.183 0.000 2.156 327 K HA 0.485 4.808 4.320 0.005 0.000 0.254 327 K C -1.015 175.349 176.600 -0.393 0.000 0.950 327 K CA -0.789 55.208 56.287 -0.484 0.000 0.849 327 K CB 1.604 33.921 32.500 -0.305 0.000 1.100 327 K HN 0.620 nan 8.250 nan 0.000 0.434 328 F N -0.116 119.727 119.950 -0.178 0.000 2.566 328 F HA 0.310 4.840 4.527 0.005 0.000 0.347 328 F C -1.803 173.631 175.800 -0.610 0.000 1.515 328 F CA -2.264 55.444 58.000 -0.488 0.000 1.103 328 F CB 0.413 39.258 39.000 -0.259 0.000 1.385 328 F HN 0.285 nan 8.300 nan 0.000 0.560 329 P HA -0.250 nan 4.420 nan 0.000 0.218 329 P C 1.493 178.742 177.300 -0.084 0.000 1.148 329 P CA 2.023 65.036 63.100 -0.145 0.000 0.822 329 P CB -0.237 31.416 31.700 -0.078 0.000 0.784 330 H N -0.974 118.162 119.070 0.111 0.000 2.457 330 H HA -0.029 4.530 4.556 0.004 0.000 0.297 330 H C 0.935 176.325 175.328 0.104 0.000 1.092 330 H CA 0.013 56.116 56.048 0.092 0.000 1.309 330 H CB -1.009 28.796 29.762 0.073 0.000 1.382 330 H HN 0.115 nan 8.280 nan 0.000 0.535 331 L N 2.326 123.588 121.223 0.065 0.000 2.410 331 L HA 0.024 4.367 4.340 0.005 0.000 0.273 331 L C 1.025 177.970 176.870 0.125 0.000 1.144 331 L CA 0.459 55.379 54.840 0.133 0.000 0.863 331 L CB 1.091 43.201 42.059 0.085 0.000 1.140 331 L HN 0.193 nan 8.230 nan 0.000 0.463 332 Q N 2.383 122.253 119.800 0.115 0.000 2.619 332 Q HA 0.275 4.618 4.340 0.005 0.000 0.230 332 Q C -0.352 175.708 176.000 0.100 0.000 0.871 332 Q CA 0.048 55.912 55.803 0.101 0.000 0.934 332 Q CB 0.682 29.469 28.738 0.083 0.000 1.183 332 Q HN 0.660 nan 8.270 nan 0.000 0.631 333 N N 0.535 119.283 118.700 0.080 0.000 2.424 333 N HA 0.264 5.007 4.740 0.005 0.000 0.271 333 N C -1.238 174.313 175.510 0.069 0.000 0.985 333 N CA -0.045 53.040 53.050 0.058 0.000 0.921 333 N CB 1.712 40.204 38.487 0.007 0.000 1.149 333 N HN 0.116 nan 8.380 nan 0.000 0.492 334 C N 2.255 121.607 119.300 0.087 0.000 2.301 334 C HA 0.529 4.992 4.460 0.005 0.000 0.323 334 C C 0.882 175.865 174.990 -0.012 0.000 1.265 334 C CA -0.929 58.141 59.018 0.086 0.000 1.503 334 C CB -0.087 27.726 27.740 0.122 0.000 2.195 334 C HN 0.545 nan 8.230 nan 0.000 0.477 335 V N 1.536 121.455 119.914 0.009 0.000 3.096 335 V HA 0.985 5.108 4.120 0.005 0.000 0.319 335 V C -0.322 175.795 176.094 0.039 0.000 1.103 335 V CA -0.152 62.141 62.300 -0.012 0.000 1.016 335 V CB 1.907 33.709 31.823 -0.035 0.000 1.090 335 V HN 0.764 nan 8.190 nan 0.000 0.449 336 T N 0.169 114.741 114.554 0.031 0.000 2.885 336 T HA 0.689 5.042 4.350 0.005 0.000 0.322 336 T C -1.632 173.087 174.700 0.031 0.000 1.387 336 T CA 0.128 62.253 62.100 0.041 0.000 1.041 336 T CB 1.673 70.502 68.868 -0.066 0.000 1.287 336 T HN 1.491 nan 8.240 nan 0.000 0.491 337 V N 1.644 121.554 119.914 -0.008 0.000 3.253 337 V HA 0.716 4.839 4.120 0.005 0.000 0.300 337 V C 0.755 176.766 176.094 -0.139 0.000 1.398 337 V CA 0.709 62.976 62.300 -0.054 0.000 1.067 337 V CB 1.670 33.471 31.823 -0.036 0.000 1.102 337 V HN 1.719 nan 8.190 nan 0.000 0.455 338 G N 1.784 110.468 108.800 -0.193 0.000 2.159 338 G HA2 -0.172 3.791 3.960 0.005 0.000 0.256 338 G HA3 -0.172 3.791 3.960 0.005 0.000 0.256 338 G C -0.050 174.705 174.900 -0.242 0.000 0.977 338 G CA 0.963 45.892 45.100 -0.284 0.000 0.652 338 G HN 1.255 nan 8.290 nan 0.000 0.531 339 E N -1.107 118.974 120.200 -0.199 0.000 2.398 339 E HA 0.451 4.804 4.350 0.005 0.000 0.280 339 E C -0.907 175.583 176.600 -0.184 0.000 1.122 339 E CA -0.122 56.168 56.400 -0.183 0.000 0.873 339 E CB 0.546 30.183 29.700 -0.107 0.000 1.294 339 E HN 0.340 nan 8.360 nan 0.000 0.435 340 S N 1.988 117.581 115.700 -0.178 0.000 2.474 340 S HA 0.261 4.734 4.470 0.005 0.000 0.276 340 S C -0.408 174.167 174.600 -0.043 0.000 1.227 340 S CA -0.550 57.573 58.200 -0.127 0.000 1.050 340 S CB 0.088 63.274 63.200 -0.024 0.000 0.939 340 S HN 0.391 nan 8.310 nan 0.000 0.490 341 L N 7.626 128.823 121.223 -0.044 0.000 2.385 341 L HA 0.384 4.727 4.340 0.005 0.000 0.281 341 L C -0.490 176.379 176.870 -0.003 0.000 1.106 341 L CA 0.230 55.050 54.840 -0.033 0.000 0.856 341 L CB 0.002 42.026 42.059 -0.058 0.000 1.186 341 L HN 0.626 nan 8.230 nan 0.000 0.453 342 L N 7.892 129.122 121.223 0.012 0.000 2.426 342 L HA 0.200 4.543 4.340 0.005 0.000 0.271 342 L C -1.133 175.755 176.870 0.029 0.000 1.169 342 L CA -1.447 53.412 54.840 0.031 0.000 0.836 342 L CB 0.294 42.380 42.059 0.046 0.000 1.112 342 L HN 0.520 nan 8.230 nan 0.000 0.465 343 P HA -0.141 nan 4.420 nan 0.000 0.219 343 P C 1.356 178.684 177.300 0.048 0.000 1.146 343 P CA 1.448 64.573 63.100 0.042 0.000 0.808 343 P CB 0.221 31.946 31.700 0.043 0.000 0.779 344 E N -0.408 119.821 120.200 0.049 0.000 2.072 344 E HA -0.175 4.178 4.350 0.005 0.000 0.191 344 E C 1.963 178.606 176.600 0.071 0.000 0.985 344 E CA 2.060 58.494 56.400 0.057 0.000 0.801 344 E CB -2.087 27.645 29.700 0.053 0.000 0.750 344 E HN 0.249 nan 8.360 nan 0.000 0.452 345 T N 0.720 115.313 114.554 0.064 0.000 2.674 345 T HA -0.103 4.250 4.350 0.005 0.000 0.265 345 T C 2.044 176.797 174.700 0.089 0.000 1.039 345 T CA 1.384 63.530 62.100 0.076 0.000 1.150 345 T CB -0.463 68.425 68.868 0.033 0.000 0.864 345 T HN 0.305 nan 8.240 nan 0.000 0.427 346 L N 1.632 122.881 121.223 0.044 0.000 1.978 346 L HA -0.153 4.190 4.340 0.005 0.000 0.218 346 L C 2.431 179.375 176.870 0.123 0.000 1.075 346 L CA 2.139 57.011 54.840 0.053 0.000 0.767 346 L CB -0.920 41.157 42.059 0.031 0.000 0.890 346 L HN 0.336 nan 8.230 nan 0.000 0.434 347 E N -0.811 119.446 120.200 0.096 0.000 2.058 347 E HA -0.265 4.088 4.350 0.005 0.000 0.194 347 E C 2.035 178.700 176.600 0.108 0.000 0.997 347 E CA 1.660 58.114 56.400 0.090 0.000 0.801 347 E CB -0.207 29.533 29.700 0.066 0.000 0.746 347 E HN 0.683 nan 8.360 nan 0.000 0.450 348 N N 0.019 118.797 118.700 0.131 0.000 2.106 348 N HA -0.179 4.564 4.740 0.005 0.000 0.188 348 N C 1.723 177.343 175.510 0.184 0.000 1.029 348 N CA 1.024 54.157 53.050 0.139 0.000 0.848 348 N CB -0.390 38.188 38.487 0.152 0.000 1.007 348 N HN 0.415 nan 8.380 nan 0.000 0.423 349 W N 2.636 123.966 121.300 0.049 0.000 2.321 349 W HA -0.199 4.463 4.660 0.004 0.000 0.306 349 W C 2.155 178.712 176.519 0.063 0.000 1.217 349 W CA 1.253 58.639 57.345 0.068 0.000 1.257 349 W CB -0.189 29.287 29.460 0.027 0.000 1.145 349 W HN 0.093 nan 8.180 nan 0.000 0.509 350 R N 0.090 120.696 120.500 0.177 0.000 2.080 350 R HA -0.182 4.160 4.340 0.005 0.000 0.236 350 R C 2.589 178.884 176.300 -0.009 0.000 1.137 350 R CA 2.274 58.416 56.100 0.069 0.000 0.943 350 R CB -0.983 29.369 30.300 0.087 0.000 0.846 350 R HN 0.150 nan 8.270 nan 0.000 0.431 351 A N 0.809 123.635 122.820 0.011 0.000 1.859 351 A HA -0.241 4.082 4.320 0.005 0.000 0.217 351 A C 2.046 179.593 177.584 -0.060 0.000 1.198 351 A CA 1.552 53.582 52.037 -0.012 0.000 0.629 351 A CB -0.511 18.497 19.000 0.013 0.000 0.830 351 A HN 0.316 nan 8.150 nan 0.000 0.446 352 Q N -1.310 118.436 119.800 -0.090 0.000 2.187 352 Q HA -0.079 4.264 4.340 0.005 0.000 0.199 352 Q C 2.020 177.876 176.000 -0.240 0.000 0.957 352 Q CA 1.897 57.615 55.803 -0.142 0.000 0.857 352 Q CB -0.269 28.398 28.738 -0.120 0.000 0.929 352 Q HN 0.878 nan 8.270 nan 0.000 0.453 353 T N -4.639 109.711 114.554 -0.340 0.000 2.975 353 T HA 0.313 4.666 4.350 0.005 0.000 0.257 353 T C 1.313 175.898 174.700 -0.191 0.000 1.003 353 T CA 0.743 62.630 62.100 -0.355 0.000 0.932 353 T CB 0.706 69.183 68.868 -0.653 0.000 1.087 353 T HN 0.349 nan 8.240 nan 0.000 0.512 354 G N 1.502 110.219 108.800 -0.138 0.000 2.166 354 G HA2 -0.208 3.755 3.960 0.005 0.000 0.260 354 G HA3 -0.208 3.755 3.960 0.005 0.000 0.260 354 G C -0.124 174.778 174.900 0.003 0.000 0.986 354 G CA 0.682 45.751 45.100 -0.052 0.000 0.683 354 G HN 0.673 nan 8.290 nan 0.000 0.527 355 L N 0.052 121.286 121.223 0.019 0.000 2.333 355 L HA 0.563 4.906 4.340 0.005 0.000 0.269 355 L C -0.346 176.669 176.870 0.241 0.000 1.010 355 L CA -1.293 53.634 54.840 0.145 0.000 0.818 355 L CB 1.375 43.582 42.059 0.246 0.000 1.306 355 L HN -0.081 nan 8.230 nan 0.000 0.430 356 D N 1.777 122.298 120.400 0.201 0.000 2.264 356 D HA 0.421 5.064 4.640 0.005 0.000 0.249 356 D C -0.258 176.125 176.300 0.137 0.000 1.070 356 D CA -0.019 54.082 54.000 0.168 0.000 0.912 356 D CB 2.093 42.954 40.800 0.103 0.000 1.193 356 D HN 0.219 nan 8.370 nan 0.000 0.427 357 I N 2.085 122.662 120.570 0.012 0.000 2.321 357 I HA 0.227 4.400 4.170 0.005 0.000 0.291 357 I C 0.647 176.701 176.117 -0.105 0.000 0.998 357 I CA -0.542 60.627 61.300 -0.219 0.000 1.227 357 I CB 0.951 38.611 38.000 -0.567 0.000 1.368 357 I HN -0.024 nan 8.210 nan 0.000 0.466 358 R N 5.213 125.676 120.500 -0.062 0.000 2.265 358 R HA 0.323 4.666 4.340 0.005 0.000 0.319 358 R C -0.290 176.029 176.300 0.032 0.000 1.006 358 R CA -0.580 55.535 56.100 0.023 0.000 0.880 358 R CB 1.735 32.082 30.300 0.077 0.000 1.077 358 R HN 0.591 nan 8.270 nan 0.000 0.454 359 E N 1.616 121.850 120.200 0.056 0.000 2.319 359 E HA 0.240 4.593 4.350 0.005 0.000 0.268 359 E C -0.833 175.832 176.600 0.108 0.000 1.050 359 E CA -0.364 56.069 56.400 0.054 0.000 0.878 359 E CB 1.107 30.833 29.700 0.043 0.000 1.066 359 E HN 0.666 nan 8.360 nan 0.000 0.406 360 S N 2.399 118.157 115.700 0.095 0.000 2.618 360 S HA 0.525 4.998 4.470 0.005 0.000 0.277 360 S C -1.446 173.190 174.600 0.060 0.000 1.138 360 S CA -0.871 57.372 58.200 0.072 0.000 0.844 360 S CB 1.338 64.594 63.200 0.094 0.000 1.127 360 S HN 0.573 nan 8.310 nan 0.000 0.474 361 Y N -0.116 120.095 120.300 -0.149 0.000 2.562 361 Y HA 0.787 5.340 4.550 0.005 0.000 0.345 361 Y C -0.162 175.632 175.900 -0.176 0.000 1.045 361 Y CA 0.489 58.487 58.100 -0.170 0.000 1.028 361 Y CB 1.450 39.814 38.460 -0.159 0.000 1.297 361 Y HN 1.448 nan 8.280 nan 0.000 0.463 362 G N 3.182 111.351 108.800 -1.052 0.000 2.336 362 G HA2 0.478 4.441 3.960 0.005 0.000 0.286 362 G HA3 0.478 4.441 3.960 0.005 0.000 0.286 362 G C -2.193 172.318 174.900 -0.648 0.000 1.269 362 G CA -0.418 44.156 45.100 -0.877 0.000 0.873 362 G HN 0.989 nan 8.290 nan 0.000 0.494 363 Q N -2.166 117.394 119.800 -0.400 0.000 2.590 363 Q HA 0.589 4.932 4.340 0.005 0.000 0.295 363 Q C 0.419 176.277 176.000 -0.236 0.000 0.973 363 Q CA -0.057 55.577 55.803 -0.282 0.000 0.768 363 Q CB 0.960 29.581 28.738 -0.195 0.000 1.479 363 Q HN 0.378 nan 8.270 nan 0.000 0.419 364 T N 0.569 114.998 114.554 -0.208 0.000 2.721 364 T HA -0.220 4.133 4.350 0.005 0.000 0.268 364 T C 0.969 175.556 174.700 -0.189 0.000 1.038 364 T CA 2.410 64.394 62.100 -0.193 0.000 1.145 364 T CB -0.164 68.632 68.868 -0.121 0.000 0.858 364 T HN 0.607 nan 8.240 nan 0.000 0.459 365 E N 0.432 120.401 120.200 -0.386 0.000 2.208 365 E HA -0.029 4.324 4.350 0.005 0.000 0.193 365 E C 2.386 178.637 176.600 -0.581 0.000 0.988 365 E CA 1.368 57.225 56.400 -0.905 0.000 0.828 365 E CB -0.052 28.963 29.700 -1.141 0.000 0.763 365 E HN 0.719 nan 8.360 nan 0.000 0.478 366 T N -3.945 110.438 114.554 -0.285 0.000 2.975 366 T HA 0.435 4.788 4.350 0.005 0.000 0.257 366 T C 1.215 175.915 174.700 -0.000 0.000 1.003 366 T CA 0.079 62.080 62.100 -0.165 0.000 0.932 366 T CB 0.300 69.069 68.868 -0.165 0.000 1.087 366 T HN 0.234 nan 8.240 nan 0.000 0.512 367 G N 2.249 110.998 108.800 -0.085 0.000 2.575 367 G HA2 -0.238 3.725 3.960 0.005 0.000 0.267 367 G HA3 -0.238 3.725 3.960 0.005 0.000 0.267 367 G C -0.272 174.516 174.900 -0.186 0.000 1.264 367 G CA -0.235 44.781 45.100 -0.139 0.000 0.935 367 G HN 0.688 nan 8.290 nan 0.000 0.568 368 L N 1.754 122.821 121.223 -0.260 0.000 2.698 368 L HA 0.140 4.483 4.340 0.005 0.000 0.272 368 L C 1.744 178.422 176.870 -0.320 0.000 1.154 368 L CA 1.098 55.699 54.840 -0.399 0.000 0.964 368 L CB 0.171 41.850 42.059 -0.633 0.000 1.272 368 L HN 0.806 nan 8.230 nan 0.000 0.483 369 T N 1.728 116.153 114.554 -0.215 0.000 3.111 369 T HA 0.102 4.455 4.350 0.005 0.000 0.236 369 T C 0.375 175.066 174.700 -0.014 0.000 0.984 369 T CA 0.115 62.219 62.100 0.007 0.000 1.195 369 T CB 0.339 69.195 68.868 -0.020 0.000 0.929 369 T HN 0.546 nan 8.240 nan 0.000 0.431 370 C N 2.700 121.999 119.300 -0.001 0.000 2.779 370 C HA 0.956 5.419 4.460 0.005 0.000 0.314 370 C C -0.373 174.589 174.990 -0.047 0.000 1.231 370 C CA -1.081 57.943 59.018 0.009 0.000 1.652 370 C CB 1.598 29.380 27.740 0.070 0.000 2.198 370 C HN 0.667 nan 8.230 nan 0.000 0.483 371 M N 0.142 119.722 119.600 -0.033 0.000 2.790 371 M HA 0.515 4.998 4.480 0.005 0.000 0.272 371 M C -2.277 174.052 176.300 0.048 0.000 1.168 371 M CA -0.393 54.912 55.300 0.009 0.000 0.829 371 M CB 1.035 33.607 32.600 -0.046 0.000 1.675 371 M HN 0.332 nan 8.290 nan 0.000 0.505 372 V N 3.294 123.274 119.914 0.111 0.000 2.353 372 V HA 0.367 4.490 4.120 0.005 0.000 0.264 372 V C 0.840 177.026 176.094 0.153 0.000 1.049 372 V CA -0.013 62.359 62.300 0.120 0.000 0.896 372 V CB 0.512 32.432 31.823 0.162 0.000 1.025 372 V HN 0.953 nan 8.190 nan 0.000 0.475 373 S N 4.646 120.423 115.700 0.128 0.000 2.617 373 S HA 0.242 4.714 4.470 0.005 0.000 0.259 373 S C 1.215 175.891 174.600 0.127 0.000 1.301 373 S CA -0.303 57.991 58.200 0.157 0.000 0.984 373 S CB 0.926 64.201 63.200 0.124 0.000 0.954 373 S HN 0.668 nan 8.310 nan 0.000 0.572 374 K N 0.228 120.697 120.400 0.114 0.000 2.063 374 K HA -0.125 4.198 4.320 0.005 0.000 0.208 374 K C 1.724 178.374 176.600 0.082 0.000 1.048 374 K CA 1.848 58.187 56.287 0.087 0.000 0.928 374 K CB -0.896 31.645 32.500 0.069 0.000 0.713 374 K HN 0.909 nan 8.250 nan 0.000 0.442 375 T N -1.145 113.457 114.554 0.080 0.000 3.324 375 T HA 0.229 4.582 4.350 0.005 0.000 0.250 375 T C 0.516 175.264 174.700 0.080 0.000 1.059 375 T CA -0.251 61.893 62.100 0.072 0.000 0.951 375 T CB -0.143 68.763 68.868 0.064 0.000 1.030 375 T HN -0.019 nan 8.240 nan 0.000 0.576 376 M N 1.446 121.104 119.600 0.097 0.000 2.363 376 M HA 0.420 4.903 4.480 0.005 0.000 0.343 376 M C 0.131 176.519 176.300 0.146 0.000 1.165 376 M CA -0.856 54.520 55.300 0.127 0.000 1.046 376 M CB 1.954 34.632 32.600 0.130 0.000 1.648 376 M HN -0.047 nan 8.290 nan 0.000 0.452 377 K N 2.308 122.805 120.400 0.162 0.000 2.448 377 K HA 0.264 4.587 4.320 0.005 0.000 0.278 377 K C -0.881 175.798 176.600 0.131 0.000 1.009 377 K CA 0.132 56.482 56.287 0.105 0.000 0.995 377 K CB 0.423 32.947 32.500 0.039 0.000 0.917 377 K HN 0.538 nan 8.250 nan 0.000 0.481 378 I N 4.484 125.102 120.570 0.080 0.000 2.428 378 I HA 0.108 4.281 4.170 0.005 0.000 0.289 378 I C 0.124 176.242 176.117 0.001 0.000 1.019 378 I CA -0.149 61.205 61.300 0.090 0.000 1.351 378 I CB 1.017 39.067 38.000 0.084 0.000 1.412 378 I HN 0.403 nan 8.210 nan 0.000 0.513 379 K N 7.276 127.677 120.400 0.002 0.000 2.507 379 K HA 0.390 4.713 4.320 0.005 0.000 0.253 379 K C -2.538 174.161 176.600 0.166 0.000 0.969 379 K CA -1.778 54.473 56.287 -0.060 0.000 0.908 379 K CB 1.559 33.800 32.500 -0.431 0.000 1.127 379 K HN 0.203 nan 8.250 nan 0.000 0.437 380 P HA -0.089 nan 4.420 nan 0.000 0.262 380 P C 0.800 178.213 177.300 0.188 0.000 1.182 380 P CA 1.045 64.228 63.100 0.138 0.000 0.761 380 P CB 0.562 32.314 31.700 0.088 0.000 0.795 381 G N 1.154 110.014 108.800 0.099 0.000 2.199 381 G HA2 -0.254 3.709 3.960 0.005 0.000 0.254 381 G HA3 -0.254 3.709 3.960 0.005 0.000 0.254 381 G C -0.341 174.474 174.900 -0.141 0.000 0.982 381 G CA -0.307 44.777 45.100 -0.028 0.000 0.632 381 G HN 0.476 nan 8.290 nan 0.000 0.529 382 Y N -0.038 120.308 120.300 0.077 0.000 2.409 382 Y HA 0.615 5.168 4.550 0.005 0.000 0.339 382 Y C 1.369 177.358 175.900 0.148 0.000 1.033 382 Y CA -0.580 57.601 58.100 0.135 0.000 1.094 382 Y CB 1.521 40.092 38.460 0.184 0.000 1.210 382 Y HN 0.141 nan 8.280 nan 0.000 0.456 383 M N 1.137 120.904 119.600 0.277 0.000 2.419 383 M HA 0.568 5.051 4.480 0.005 0.000 0.252 383 M C 0.460 176.874 176.300 0.191 0.000 1.143 383 M CA 0.528 55.928 55.300 0.166 0.000 0.985 383 M CB -0.109 32.511 32.600 0.033 0.000 1.489 383 M HN 0.837 nan 8.290 nan 0.000 0.484 384 G N 1.733 110.700 108.800 0.278 0.000 2.545 384 G HA2 -0.190 3.773 3.960 0.005 0.000 0.216 384 G HA3 -0.190 3.773 3.960 0.005 0.000 0.216 384 G C -0.472 174.449 174.900 0.035 0.000 1.314 384 G CA -0.271 44.870 45.100 0.067 0.000 0.906 384 G HN 0.749 nan 8.290 nan 0.000 0.563 385 T N -1.684 112.819 114.554 -0.084 0.000 2.927 385 T HA 0.902 5.255 4.350 0.005 0.000 0.286 385 T C 0.594 175.358 174.700 0.107 0.000 1.040 385 T CA 0.589 62.699 62.100 0.016 0.000 1.010 385 T CB 1.538 70.284 68.868 -0.204 0.000 1.177 385 T HN 2.362 nan 8.240 nan 0.000 0.546 386 A N 0.548 123.479 122.820 0.186 0.000 2.462 386 A HA 0.619 4.942 4.320 0.005 0.000 0.243 386 A C 0.808 178.401 177.584 0.015 0.000 1.076 386 A CA -0.295 51.828 52.037 0.142 0.000 0.773 386 A CB -0.811 18.323 19.000 0.224 0.000 1.010 386 A HN 1.389 nan 8.150 nan 0.000 0.493 387 A N 2.046 124.818 122.820 -0.080 0.000 2.440 387 A HA 0.435 4.758 4.320 0.005 0.000 0.251 387 A C 1.656 179.114 177.584 -0.209 0.000 1.089 387 A CA 0.410 52.310 52.037 -0.227 0.000 0.779 387 A CB -0.156 18.576 19.000 -0.447 0.000 1.022 387 A HN 2.163 nan 8.150 nan 0.000 0.492 388 S N 1.506 117.113 115.700 -0.155 0.000 2.432 388 S HA -0.291 4.181 4.470 0.005 0.000 0.243 388 S C 1.678 176.234 174.600 -0.073 0.000 1.069 388 S CA 2.226 60.376 58.200 -0.083 0.000 1.047 388 S CB -1.199 61.968 63.200 -0.055 0.000 0.854 388 S HN 0.750 nan 8.310 nan 0.000 0.474 389 C N -0.125 119.079 119.300 -0.159 0.000 2.462 389 C HA 0.176 4.639 4.460 0.005 0.000 0.278 389 C C 0.920 175.988 174.990 0.130 0.000 1.253 389 C CA -0.159 58.832 59.018 -0.044 0.000 1.713 389 C CB -1.235 26.444 27.740 -0.101 0.000 2.049 389 C HN 0.626 nan 8.230 nan 0.000 0.477 390 Y N 1.333 121.626 120.300 -0.012 0.000 2.327 390 Y HA 0.319 4.872 4.550 0.005 0.000 0.336 390 Y C 0.100 176.030 175.900 0.050 0.000 1.035 390 Y CA -1.420 56.685 58.100 0.007 0.000 1.165 390 Y CB -0.184 38.274 38.460 -0.004 0.000 1.181 390 Y HN 0.176 nan 8.280 nan 0.000 0.494 391 D N 3.477 124.006 120.400 0.215 0.000 2.455 391 D HA 0.166 4.809 4.640 0.005 0.000 0.234 391 D C -0.799 175.659 176.300 0.262 0.000 1.224 391 D CA 0.147 54.264 54.000 0.196 0.000 0.999 391 D CB 0.002 40.876 40.800 0.125 0.000 1.072 391 D HN 0.168 nan 8.370 nan 0.000 0.514 392 V N 4.709 124.805 119.914 0.304 0.000 2.432 392 V HA 0.276 4.399 4.120 0.005 0.000 0.275 392 V C 0.468 176.855 176.094 0.489 0.000 1.043 392 V CA -0.444 62.051 62.300 0.325 0.000 0.925 392 V CB 1.274 33.192 31.823 0.158 0.000 0.985 392 V HN 0.431 nan 8.190 nan 0.000 0.466 393 Q N 3.267 123.301 119.800 0.389 0.000 2.552 393 Q HA 0.593 4.936 4.340 0.005 0.000 0.289 393 Q C -1.081 175.032 176.000 0.188 0.000 1.097 393 Q CA -0.848 55.122 55.803 0.279 0.000 0.812 393 Q CB 2.900 31.700 28.738 0.102 0.000 1.460 393 Q HN 0.456 nan 8.270 nan 0.000 0.452 394 I N 2.863 123.496 120.570 0.106 0.000 2.321 394 I HA 0.401 4.574 4.170 0.005 0.000 0.291 394 I C 0.324 176.360 176.117 -0.134 0.000 0.998 394 I CA -0.447 60.863 61.300 0.018 0.000 1.227 394 I CB 0.428 38.454 38.000 0.044 0.000 1.368 394 I HN 0.519 nan 8.210 nan 0.000 0.466 395 I N 3.341 123.781 120.570 -0.217 0.000 2.740 395 I HA 0.613 4.786 4.170 0.005 0.000 0.303 395 I C -0.377 175.639 176.117 -0.169 0.000 1.044 395 I CA -0.826 60.305 61.300 -0.283 0.000 1.064 395 I CB 2.250 39.927 38.000 -0.538 0.000 1.249 395 I HN 0.407 nan 8.210 nan 0.000 0.433 396 D N 2.897 123.219 120.400 -0.130 0.000 2.478 396 D HA 0.051 4.694 4.640 0.005 0.000 0.269 396 D C 0.505 176.761 176.300 -0.074 0.000 1.232 396 D CA -0.214 53.735 54.000 -0.085 0.000 1.059 396 D CB 0.455 41.218 40.800 -0.061 0.000 1.104 396 D HN 0.729 nan 8.370 nan 0.000 0.566 397 D N -2.105 118.262 120.400 -0.056 0.000 2.309 397 D HA -0.127 4.516 4.640 0.005 0.000 0.212 397 D C 1.411 177.691 176.300 -0.033 0.000 0.968 397 D CA 2.053 56.025 54.000 -0.047 0.000 0.882 397 D CB -0.774 40.001 40.800 -0.041 0.000 0.918 397 D HN 0.525 nan 8.370 nan 0.000 0.503 398 K N 0.054 120.438 120.400 -0.026 0.000 2.353 398 K HA 0.556 4.879 4.320 0.005 0.000 0.195 398 K C 1.624 178.228 176.600 0.007 0.000 1.031 398 K CA 0.417 56.699 56.287 -0.007 0.000 1.079 398 K CB -0.433 32.065 32.500 -0.003 0.000 0.857 398 K HN 0.483 nan 8.250 nan 0.000 0.535 399 G N 0.685 109.478 108.800 -0.012 0.000 2.134 399 G HA2 -0.195 3.768 3.960 0.005 0.000 0.209 399 G HA3 -0.195 3.768 3.960 0.005 0.000 0.209 399 G C -0.288 174.627 174.900 0.024 0.000 0.993 399 G CA -0.006 45.101 45.100 0.011 0.000 0.669 399 G HN 0.630 nan 8.290 nan 0.000 0.519 400 N N -0.454 118.236 118.700 -0.017 0.000 2.498 400 N HA 0.530 5.273 4.740 0.005 0.000 0.287 400 N C 0.509 175.972 175.510 -0.078 0.000 1.097 400 N CA -0.678 52.373 53.050 0.002 0.000 0.973 400 N CB 2.028 40.521 38.487 0.009 0.000 1.153 400 N HN 0.074 nan 8.380 nan 0.000 0.472 401 V N 2.372 122.263 119.914 -0.040 0.000 2.763 401 V HA 0.012 4.135 4.120 0.005 0.000 0.306 401 V C 0.532 176.595 176.094 -0.051 0.000 1.059 401 V CA 0.241 62.497 62.300 -0.073 0.000 1.138 401 V CB 0.081 31.922 31.823 0.030 0.000 0.940 401 V HN 0.467 nan 8.190 nan 0.000 0.489 402 L N 5.776 126.961 121.223 -0.063 0.000 2.335 402 L HA 0.598 4.941 4.340 0.005 0.000 0.268 402 L C -1.975 174.877 176.870 -0.031 0.000 1.016 402 L CA -1.722 53.091 54.840 -0.044 0.000 0.805 402 L CB 1.941 43.968 42.059 -0.054 0.000 1.311 402 L HN 0.505 nan 8.230 nan 0.000 0.456 403 P HA 0.357 nan 4.420 nan 0.000 0.281 403 P C -2.793 174.487 177.300 -0.034 0.000 1.281 403 P CA -1.882 61.203 63.100 -0.026 0.000 0.811 403 P CB 0.014 31.702 31.700 -0.020 0.000 1.154 404 P HA 0.143 nan 4.420 nan 0.000 0.276 404 P C 0.657 177.940 177.300 -0.028 0.000 1.230 404 P CA 0.631 63.706 63.100 -0.041 0.000 0.776 404 P CB 0.122 31.796 31.700 -0.042 0.000 0.888 405 G N 1.376 110.163 108.800 -0.022 0.000 2.132 405 G HA2 -0.154 3.809 3.960 0.005 0.000 0.228 405 G HA3 -0.154 3.809 3.960 0.005 0.000 0.228 405 G C -0.070 174.817 174.900 -0.020 0.000 1.000 405 G CA -0.087 45.006 45.100 -0.012 0.000 0.693 405 G HN 0.678 nan 8.290 nan 0.000 0.515 406 T N 0.139 114.677 114.554 -0.027 0.000 2.824 406 T HA 0.539 4.892 4.350 0.005 0.000 0.282 406 T C -0.140 174.535 174.700 -0.040 0.000 0.993 406 T CA -0.447 61.633 62.100 -0.034 0.000 0.967 406 T CB 2.462 71.310 68.868 -0.034 0.000 0.960 406 T HN 0.397 nan 8.240 nan 0.000 0.441 407 E N 1.298 121.468 120.200 -0.050 0.000 2.349 407 E HA 0.596 4.949 4.350 0.005 0.000 0.265 407 E C 0.278 176.838 176.600 -0.067 0.000 1.064 407 E CA -0.211 56.150 56.400 -0.065 0.000 0.886 407 E CB 0.627 30.277 29.700 -0.084 0.000 1.036 407 E HN 0.883 nan 8.360 nan 0.000 0.413 408 G N 2.561 111.316 108.800 -0.075 0.000 2.348 408 G HA2 0.078 4.041 3.960 0.005 0.000 0.296 408 G HA3 0.078 4.041 3.960 0.005 0.000 0.296 408 G C -1.610 173.240 174.900 -0.083 0.000 1.258 408 G CA -0.767 44.286 45.100 -0.079 0.000 0.868 408 G HN 0.532 nan 8.290 nan 0.000 0.488 409 D N 0.486 120.833 120.400 -0.089 0.000 2.210 409 D HA 0.488 5.131 4.640 0.005 0.000 0.249 409 D C 0.359 176.616 176.300 -0.071 0.000 1.062 409 D CA -0.014 53.933 54.000 -0.088 0.000 0.891 409 D CB 1.933 42.673 40.800 -0.101 0.000 1.186 409 D HN 0.355 nan 8.370 nan 0.000 0.432 410 I N 1.075 121.623 120.570 -0.037 0.000 2.474 410 I HA 0.454 4.627 4.170 0.005 0.000 0.287 410 I C 1.071 177.185 176.117 -0.005 0.000 1.048 410 I CA -0.037 61.260 61.300 -0.006 0.000 1.383 410 I CB 1.213 39.209 38.000 -0.005 0.000 1.412 410 I HN 0.285 nan 8.210 nan 0.000 0.531 411 G N 6.158 114.972 108.800 0.023 0.000 2.692 411 G HA2 0.715 4.678 3.960 0.005 0.000 0.291 411 G HA3 0.715 4.678 3.960 0.005 0.000 0.291 411 G C -1.387 173.705 174.900 0.321 0.000 1.423 411 G CA -0.556 44.626 45.100 0.136 0.000 0.843 411 G HN 0.441 nan 8.290 nan 0.000 0.486 412 I N 0.645 121.448 120.570 0.388 0.000 2.436 412 I HA 0.410 4.583 4.170 0.005 0.000 0.289 412 I C 0.554 176.756 176.117 0.141 0.000 1.010 412 I CA -0.829 60.609 61.300 0.231 0.000 1.098 412 I CB 2.126 40.074 38.000 -0.087 0.000 1.266 412 I HN 0.434 nan 8.210 nan 0.000 0.434 413 R N 4.630 125.058 120.500 -0.121 0.000 2.502 413 R HA 0.126 4.468 4.340 0.005 0.000 0.292 413 R C 0.535 176.667 176.300 -0.280 0.000 0.998 413 R CA 0.260 56.012 56.100 -0.580 0.000 1.056 413 R CB 0.590 30.579 30.300 -0.518 0.000 0.939 413 R HN 0.668 nan 8.270 nan 0.000 0.411 414 V N 0.063 119.829 119.914 -0.246 0.000 3.451 414 V HA 0.327 4.450 4.120 0.005 0.000 0.288 414 V C -0.157 175.866 176.094 -0.118 0.000 1.502 414 V CA -0.099 62.117 62.300 -0.139 0.000 1.026 414 V CB 0.081 31.870 31.823 -0.057 0.000 0.840 414 V HN 0.541 nan 8.190 nan 0.000 0.437 415 K N 1.922 122.233 120.400 -0.148 0.000 2.316 415 K HA 0.562 4.885 4.320 0.005 0.000 0.251 415 K C -2.172 174.359 176.600 -0.115 0.000 0.934 415 K CA -1.541 54.683 56.287 -0.104 0.000 0.802 415 K CB 2.684 35.137 32.500 -0.078 0.000 1.171 415 K HN -0.080 nan 8.250 nan 0.000 0.426 416 P HA 0.051 nan 4.420 nan 0.000 0.230 416 P C 0.038 177.307 177.300 -0.052 0.000 1.168 416 P CA 0.621 63.689 63.100 -0.053 0.000 0.793 416 P CB 0.588 32.265 31.700 -0.038 0.000 0.851 417 I N 1.040 121.576 120.570 -0.056 0.000 2.331 417 I HA 0.253 4.426 4.170 0.005 0.000 0.292 417 I C 0.862 176.941 176.117 -0.064 0.000 0.998 417 I CA -0.947 60.324 61.300 -0.049 0.000 1.267 417 I CB 1.311 39.291 38.000 -0.034 0.000 1.386 417 I HN -0.223 nan 8.210 nan 0.000 0.476 418 R N 8.640 129.101 120.500 -0.064 0.000 2.202 418 R HA 0.385 4.728 4.340 0.005 0.000 0.334 418 R C -2.430 173.838 176.300 -0.053 0.000 1.036 418 R CA -1.459 54.592 56.100 -0.082 0.000 0.878 418 R CB 0.903 31.144 30.300 -0.099 0.000 1.067 418 R HN 0.273 nan 8.270 nan 0.000 0.457 419 P HA 0.037 nan 4.420 nan 0.000 0.274 419 P C -0.198 177.146 177.300 0.074 0.000 1.237 419 P CA -0.099 63.031 63.100 0.050 0.000 0.793 419 P CB 0.695 32.492 31.700 0.161 0.000 0.977 420 I N 1.024 121.639 120.570 0.074 0.000 2.668 420 I HA 0.158 4.331 4.170 0.005 0.000 0.285 420 I C 1.676 177.866 176.117 0.121 0.000 1.168 420 I CA 1.455 62.783 61.300 0.047 0.000 1.424 420 I CB -0.611 37.383 38.000 -0.009 0.000 1.377 420 I HN 0.775 nan 8.210 nan 0.000 0.560 421 G N 5.884 114.750 108.800 0.110 0.000 2.380 421 G HA2 -0.160 3.803 3.960 0.005 0.000 0.197 421 G HA3 -0.160 3.803 3.960 0.005 0.000 0.197 421 G C 0.195 175.213 174.900 0.197 0.000 1.001 421 G CA -0.733 44.465 45.100 0.165 0.000 0.668 421 G HN 0.380 nan 8.290 nan 0.000 0.483 422 I N 2.993 123.607 120.570 0.073 0.000 2.575 422 I HA 0.393 4.566 4.170 0.005 0.000 0.285 422 I C 1.396 177.457 176.117 -0.093 0.000 1.085 422 I CA -1.207 60.031 61.300 -0.103 0.000 1.403 422 I CB -0.243 37.601 38.000 -0.260 0.000 1.409 422 I HN 0.327 nan 8.210 nan 0.000 0.557 423 F N 3.489 123.108 119.950 -0.553 0.000 2.435 423 F HA 0.236 4.766 4.527 0.005 0.000 0.316 423 F C 1.212 176.674 175.800 -0.563 0.000 1.220 423 F CA -0.516 57.012 58.000 -0.787 0.000 1.241 423 F CB 0.390 38.714 39.000 -1.126 0.000 1.234 423 F HN 0.402 nan 8.300 nan 0.000 0.569 424 S N 0.474 115.669 115.700 -0.842 0.000 2.496 424 S HA 0.406 4.879 4.470 0.005 0.000 0.224 424 S C 0.511 174.521 174.600 -0.984 0.000 0.996 424 S CA 0.505 58.280 58.200 -0.708 0.000 0.927 424 S CB -0.321 62.631 63.200 -0.414 0.000 0.774 424 S HN 1.279 nan 8.310 nan 0.000 0.524 425 G N 0.250 107.933 108.800 -1.861 0.000 2.357 425 G HA2 0.039 4.002 3.960 0.005 0.000 0.643 425 G HA3 0.039 4.002 3.960 0.005 0.000 0.643 425 G C -1.468 172.955 174.900 -0.795 0.000 1.358 425 G CA -1.226 42.996 45.100 -1.464 0.000 0.986 425 G HN 0.104 nan 8.290 nan 0.000 0.620 426 Y N -0.207 120.022 120.300 -0.119 0.000 2.402 426 Y HA 0.401 4.954 4.550 0.005 0.000 0.333 426 Y C 1.443 177.316 175.900 -0.046 0.000 1.076 426 Y CA -0.313 57.817 58.100 0.051 0.000 1.299 426 Y CB 1.155 39.702 38.460 0.145 0.000 1.197 426 Y HN 0.400 nan 8.280 nan 0.000 0.517 427 V N 5.111 125.072 119.914 0.078 0.000 2.540 427 V HA -0.074 4.049 4.120 0.005 0.000 0.297 427 V C 0.268 176.376 176.094 0.023 0.000 1.024 427 V CA 0.263 62.560 62.300 -0.005 0.000 1.105 427 V CB 0.285 32.072 31.823 -0.058 0.000 0.938 427 V HN 0.962 nan 8.190 nan 0.000 0.482 428 D N 2.928 123.332 120.400 0.006 0.000 3.046 428 D HA -0.185 4.458 4.640 0.005 0.000 0.210 428 D C 0.409 176.729 176.300 0.033 0.000 1.124 428 D CA 1.235 55.242 54.000 0.012 0.000 0.986 428 D CB -1.061 39.743 40.800 0.006 0.000 1.118 428 D HN 0.775 nan 8.370 nan 0.000 0.416 429 N N -0.048 118.691 118.700 0.066 0.000 2.791 429 N HA 0.152 4.895 4.740 0.005 0.000 0.265 429 N C -2.115 173.462 175.510 0.111 0.000 1.580 429 N CA -0.956 52.145 53.050 0.085 0.000 0.809 429 N CB 1.675 40.218 38.487 0.093 0.000 1.178 429 N HN -0.015 nan 8.380 nan 0.000 0.499 430 P HA -0.068 nan 4.420 nan 0.000 0.218 430 P C 0.667 178.020 177.300 0.087 0.000 1.149 430 P CA 1.094 64.232 63.100 0.063 0.000 0.817 430 P CB 0.528 32.244 31.700 0.026 0.000 0.785 431 D N 0.316 120.758 120.400 0.069 0.000 2.103 431 D HA -0.174 4.469 4.640 0.005 0.000 0.190 431 D C 1.774 178.126 176.300 0.088 0.000 0.997 431 D CA 1.292 55.329 54.000 0.062 0.000 0.833 431 D CB -0.658 40.164 40.800 0.038 0.000 0.961 431 D HN 0.190 nan 8.370 nan 0.000 0.447 432 K N 0.002 120.458 120.400 0.094 0.000 2.280 432 K HA -0.051 4.272 4.320 0.005 0.000 0.202 432 K C 2.021 178.799 176.600 0.297 0.000 1.047 432 K CA 0.912 57.256 56.287 0.094 0.000 0.942 432 K CB -0.165 32.303 32.500 -0.054 0.000 0.739 432 K HN 0.175 nan 8.250 nan 0.000 0.457 433 T N 1.164 115.967 114.554 0.414 0.000 2.701 433 T HA -0.112 4.241 4.350 0.005 0.000 0.263 433 T C 2.047 176.962 174.700 0.358 0.000 1.040 433 T CA 1.390 63.803 62.100 0.521 0.000 1.147 433 T CB -0.203 68.840 68.868 0.292 0.000 0.865 433 T HN 0.305 nan 8.240 nan 0.000 0.426 434 A N 1.589 124.530 122.820 0.203 0.000 1.940 434 A HA 0.114 4.437 4.320 0.005 0.000 0.219 434 A C 2.638 180.274 177.584 0.086 0.000 1.176 434 A CA 1.844 53.961 52.037 0.133 0.000 0.631 434 A CB -1.139 17.911 19.000 0.084 0.000 0.814 434 A HN 0.510 nan 8.150 nan 0.000 0.446 435 A N 0.090 122.952 122.820 0.070 0.000 2.032 435 A HA -0.234 4.089 4.320 0.005 0.000 0.221 435 A C 1.758 179.309 177.584 -0.054 0.000 1.165 435 A CA 2.080 54.123 52.037 0.010 0.000 0.645 435 A CB -0.550 18.453 19.000 0.005 0.000 0.807 435 A HN 0.552 nan 8.150 nan 0.000 0.453 436 N N -0.868 117.771 118.700 -0.101 0.000 2.373 436 N HA 0.177 4.920 4.740 0.005 0.000 0.181 436 N C 0.030 175.348 175.510 -0.319 0.000 1.082 436 N CA 0.168 52.993 53.050 -0.376 0.000 0.885 436 N CB -0.072 37.870 38.487 -0.908 0.000 0.977 436 N HN 0.489 nan 8.380 nan 0.000 0.462 437 I N 0.918 121.457 120.570 -0.052 0.000 2.416 437 I HA 0.142 4.315 4.170 0.005 0.000 0.288 437 I C 0.668 176.802 176.117 0.030 0.000 1.051 437 I CA -0.212 61.122 61.300 0.057 0.000 1.375 437 I CB 0.802 38.891 38.000 0.148 0.000 1.407 437 I HN -0.175 nan 8.210 nan 0.000 0.516 438 R N 5.067 125.602 120.500 0.058 0.000 2.409 438 R HA 0.508 4.851 4.340 0.005 0.000 0.313 438 R C 0.580 176.960 176.300 0.135 0.000 0.953 438 R CA 0.311 56.450 56.100 0.065 0.000 0.849 438 R CB 1.175 31.490 30.300 0.025 0.000 1.171 438 R HN 0.898 nan 8.270 nan 0.000 0.458 439 G N 3.926 112.786 108.800 0.100 0.000 2.629 439 G HA2 -0.382 3.581 3.960 0.005 0.000 0.313 439 G HA3 -0.382 3.581 3.960 0.005 0.000 0.313 439 G C 0.158 175.121 174.900 0.105 0.000 1.217 439 G CA 0.703 45.870 45.100 0.112 0.000 0.994 439 G HN 0.681 nan 8.290 nan 0.000 0.549 440 D N 0.851 121.324 120.400 0.121 0.000 2.342 440 D HA 0.433 5.076 4.640 0.005 0.000 0.221 440 D C 0.129 176.280 176.300 -0.248 0.000 1.101 440 D CA 0.274 54.222 54.000 -0.086 0.000 0.837 440 D CB 0.050 40.731 40.800 -0.198 0.000 0.938 440 D HN 0.168 nan 8.370 nan 0.000 0.508 441 F N 0.008 119.989 119.950 0.051 0.000 2.532 441 F HA 0.319 4.849 4.527 0.005 0.000 0.321 441 F C -0.186 175.681 175.800 0.112 0.000 1.089 441 F CA -1.419 56.623 58.000 0.069 0.000 0.926 441 F CB 1.722 40.746 39.000 0.039 0.000 1.168 441 F HN -0.107 nan 8.300 nan 0.000 0.459 442 W N 6.562 127.941 121.300 0.132 0.000 2.332 442 W HA 0.488 5.151 4.660 0.005 0.000 0.306 442 W C -1.496 175.071 176.519 0.080 0.000 1.149 442 W CA -0.819 56.567 57.345 0.069 0.000 1.271 442 W CB 0.689 30.147 29.460 -0.005 0.000 1.243 442 W HN 0.391 nan 8.180 nan 0.000 0.459 443 L N 6.661 127.581 121.223 -0.504 0.000 2.426 443 L HA -0.033 4.310 4.340 0.005 0.000 0.271 443 L C 1.004 177.552 176.870 -0.536 0.000 1.169 443 L CA -0.323 54.273 54.840 -0.406 0.000 0.836 443 L CB 0.825 42.675 42.059 -0.347 0.000 1.112 443 L HN 0.481 nan 8.230 nan 0.000 0.465 444 L N 2.261 123.386 121.223 -0.163 0.000 2.567 444 L HA 0.197 4.540 4.340 0.005 0.000 0.225 444 L C 1.562 178.416 176.870 -0.027 0.000 1.119 444 L CA 1.011 55.837 54.840 -0.024 0.000 0.871 444 L CB -0.062 42.074 42.059 0.128 0.000 1.036 444 L HN 0.985 nan 8.230 nan 0.000 0.459 445 G N -1.066 107.687 108.800 -0.078 0.000 2.179 445 G HA2 -0.251 3.712 3.960 0.005 0.000 0.260 445 G HA3 -0.251 3.712 3.960 0.005 0.000 0.260 445 G C 0.027 174.931 174.900 0.007 0.000 0.977 445 G CA 0.234 45.307 45.100 -0.046 0.000 0.641 445 G HN 0.326 nan 8.290 nan 0.000 0.533 446 D N 0.343 120.778 120.400 0.060 0.000 2.163 446 D HA 0.574 5.217 4.640 0.005 0.000 0.248 446 D C 0.656 176.927 176.300 -0.049 0.000 1.035 446 D CA -0.498 53.559 54.000 0.095 0.000 0.872 446 D CB 0.902 41.909 40.800 0.346 0.000 1.183 446 D HN 0.080 nan 8.370 nan 0.000 0.445 447 R N 0.616 120.996 120.500 -0.200 0.000 2.500 447 R HA 0.799 5.142 4.340 0.005 0.000 0.275 447 R C 0.460 176.606 176.300 -0.257 0.000 1.051 447 R CA -0.674 55.288 56.100 -0.228 0.000 1.088 447 R CB 1.327 31.454 30.300 -0.288 0.000 1.063 447 R HN 0.606 nan 8.270 nan 0.000 0.511 448 G N 0.579 109.290 108.800 -0.148 0.000 2.559 448 G HA2 0.577 4.540 3.960 0.005 0.000 0.291 448 G HA3 0.577 4.540 3.960 0.005 0.000 0.291 448 G C -1.414 173.475 174.900 -0.019 0.000 1.424 448 G CA -0.639 44.417 45.100 -0.074 0.000 0.786 448 G HN 0.374 nan 8.290 nan 0.000 0.485 449 I N 0.302 120.884 120.570 0.021 0.000 2.533 449 I HA 0.413 4.586 4.170 0.005 0.000 0.290 449 I C -0.313 175.829 176.117 0.043 0.000 1.056 449 I CA -0.752 60.559 61.300 0.018 0.000 1.057 449 I CB 2.611 40.605 38.000 -0.010 0.000 1.240 449 I HN 0.346 nan 8.210 nan 0.000 0.423 450 K N 4.905 125.273 120.400 -0.054 0.000 2.183 450 K HA 0.283 4.606 4.320 0.005 0.000 0.274 450 K C -0.846 175.706 176.600 -0.080 0.000 1.009 450 K CA -0.618 55.538 56.287 -0.219 0.000 0.888 450 K CB 1.087 33.336 32.500 -0.419 0.000 1.078 450 K HN 0.619 nan 8.250 nan 0.000 0.459 451 D N 2.172 122.552 120.400 -0.035 0.000 2.478 451 D HA -0.019 4.624 4.640 0.005 0.000 0.263 451 D C 0.653 176.919 176.300 -0.058 0.000 1.153 451 D CA -0.311 53.678 54.000 -0.018 0.000 1.038 451 D CB 0.714 41.493 40.800 -0.034 0.000 1.120 451 D HN 0.678 nan 8.370 nan 0.000 0.564 452 E N -0.582 119.586 120.200 -0.053 0.000 2.209 452 E HA -0.205 4.148 4.350 0.005 0.000 0.196 452 E C 0.310 176.895 176.600 -0.026 0.000 0.993 452 E CA 1.123 57.497 56.400 -0.042 0.000 0.819 452 E CB -0.230 29.446 29.700 -0.041 0.000 0.745 452 E HN 0.358 nan 8.360 nan 0.000 0.477 453 D N -0.323 120.075 120.400 -0.003 0.000 2.349 453 D HA 0.093 4.736 4.640 0.005 0.000 0.214 453 D C 1.136 177.481 176.300 0.076 0.000 1.063 453 D CA 0.770 54.814 54.000 0.073 0.000 0.847 453 D CB 0.935 41.826 40.800 0.151 0.000 0.933 453 D HN 0.411 nan 8.370 nan 0.000 0.513 454 G N 0.556 109.344 108.800 -0.021 0.000 2.176 454 G HA2 -0.302 3.661 3.960 0.005 0.000 0.253 454 G HA3 -0.302 3.661 3.960 0.005 0.000 0.253 454 G C 0.105 174.866 174.900 -0.232 0.000 0.979 454 G CA -0.330 44.676 45.100 -0.157 0.000 0.641 454 G HN 0.350 nan 8.290 nan 0.000 0.530 455 Y N -0.004 120.186 120.300 -0.184 0.000 2.526 455 Y HA 0.492 5.044 4.550 0.005 0.000 0.330 455 Y C 1.025 176.930 175.900 0.008 0.000 1.156 455 Y CA -0.206 57.863 58.100 -0.052 0.000 1.419 455 Y CB 0.280 38.642 38.460 -0.163 0.000 1.250 455 Y HN 0.112 nan 8.280 nan 0.000 0.540 456 F N 1.887 122.025 119.950 0.313 0.000 2.377 456 F HA 0.322 4.852 4.527 0.005 0.000 0.328 456 F C 0.125 176.062 175.800 0.228 0.000 1.094 456 F CA -0.628 57.503 58.000 0.219 0.000 1.093 456 F CB 1.184 40.209 39.000 0.041 0.000 1.214 456 F HN 0.344 nan 8.300 nan 0.000 0.518 457 Q N 3.339 123.248 119.800 0.181 0.000 2.309 457 Q HA 0.313 4.656 4.340 0.005 0.000 0.270 457 Q C -1.460 174.496 176.000 -0.074 0.000 1.023 457 Q CA -0.797 54.890 55.803 -0.193 0.000 0.758 457 Q CB 1.234 29.629 28.738 -0.571 0.000 1.247 457 Q HN 0.626 nan 8.270 nan 0.000 0.455 458 F N 4.695 124.514 119.950 -0.217 0.000 2.471 458 F HA 0.203 4.733 4.527 0.005 0.000 0.353 458 F C 0.135 175.824 175.800 -0.186 0.000 1.113 458 F CA 0.382 58.253 58.000 -0.216 0.000 1.262 458 F CB 0.752 39.613 39.000 -0.232 0.000 1.146 458 F HN 0.657 nan 8.300 nan 0.000 0.578 459 M N 5.246 124.300 119.600 -0.911 0.000 2.687 459 M HA 0.285 4.768 4.480 0.005 0.000 0.413 459 M C 0.052 175.839 176.300 -0.856 0.000 1.216 459 M CA 0.329 55.215 55.300 -0.690 0.000 0.871 459 M CB -0.122 32.242 32.600 -0.394 0.000 1.481 459 M HN 0.812 nan 8.290 nan 0.000 0.521 460 G N 1.658 109.560 108.800 -1.497 0.000 2.697 460 G HA2 -0.099 3.864 3.960 0.005 0.000 0.686 460 G HA3 -0.099 3.864 3.960 0.005 0.000 0.686 460 G C -0.738 173.821 174.900 -0.567 0.000 1.179 460 G CA -1.092 43.471 45.100 -0.896 0.000 0.765 460 G HN 0.243 nan 8.290 nan 0.000 0.649 461 R N 0.736 121.098 120.500 -0.229 0.000 2.570 461 R HA 0.418 4.761 4.340 0.005 0.000 0.277 461 R C 1.678 177.898 176.300 -0.133 0.000 1.039 461 R CA 0.512 56.567 56.100 -0.074 0.000 1.065 461 R CB 0.762 31.069 30.300 0.010 0.000 0.964 461 R HN 1.197 nan 8.270 nan 0.000 0.428 462 A N 2.290 125.049 122.820 -0.100 0.000 2.119 462 A HA -0.106 4.217 4.320 0.005 0.000 0.217 462 A C 0.545 178.083 177.584 -0.076 0.000 1.153 462 A CA 1.355 53.331 52.037 -0.101 0.000 0.692 462 A CB -0.194 18.751 19.000 -0.093 0.000 0.799 462 A HN 0.804 nan 8.150 nan 0.000 0.458 463 D N -2.534 117.834 120.400 -0.054 0.000 2.808 463 D HA 0.264 4.907 4.640 0.005 0.000 0.249 463 D C -0.474 175.815 176.300 -0.019 0.000 1.151 463 D CA -0.425 53.552 54.000 -0.037 0.000 1.089 463 D CB -0.164 40.616 40.800 -0.033 0.000 1.295 463 D HN -0.145 nan 8.370 nan 0.000 0.631 464 D N -0.721 119.677 120.400 -0.004 0.000 2.339 464 D HA 0.206 4.849 4.640 0.005 0.000 0.217 464 D C 0.314 176.634 176.300 0.034 0.000 1.050 464 D CA -0.107 53.902 54.000 0.016 0.000 0.856 464 D CB 0.136 40.945 40.800 0.015 0.000 0.922 464 D HN 0.342 nan 8.370 nan 0.000 0.518 465 I N 1.685 122.273 120.570 0.031 0.000 2.683 465 I HA -0.033 4.140 4.170 0.005 0.000 0.286 465 I C 0.670 176.826 176.117 0.065 0.000 1.175 465 I CA 0.239 61.567 61.300 0.047 0.000 1.429 465 I CB 0.597 38.622 38.000 0.042 0.000 1.371 465 I HN -0.281 nan 8.210 nan 0.000 0.569 466 I N 6.889 127.506 120.570 0.078 0.000 2.498 466 I HA 0.264 4.437 4.170 0.005 0.000 0.301 466 I C -0.054 176.118 176.117 0.093 0.000 0.984 466 I CA -0.557 60.801 61.300 0.096 0.000 1.204 466 I CB 1.126 39.182 38.000 0.094 0.000 1.362 466 I HN 0.514 nan 8.210 nan 0.000 0.471 467 N N 3.424 122.181 118.700 0.095 0.000 2.576 467 N HA 0.237 4.980 4.740 0.005 0.000 0.269 467 N C -1.350 174.203 175.510 0.070 0.000 1.058 467 N CA -0.182 52.903 53.050 0.059 0.000 0.860 467 N CB 1.921 40.418 38.487 0.016 0.000 1.249 467 N HN 0.497 nan 8.380 nan 0.000 0.525 468 S N 0.716 116.473 115.700 0.094 0.000 2.519 468 S HA 0.332 4.805 4.470 0.005 0.000 0.309 468 S C 0.148 174.828 174.600 0.133 0.000 1.100 468 S CA -0.215 58.044 58.200 0.100 0.000 1.059 468 S CB 0.391 63.645 63.200 0.090 0.000 1.008 468 S HN 0.450 nan 8.310 nan 0.000 0.478 469 S N 3.269 119.017 115.700 0.080 0.000 3.486 469 S HA -0.183 4.290 4.470 0.005 0.000 0.371 469 S C 1.227 175.867 174.600 0.066 0.000 1.001 469 S CA 1.415 59.669 58.200 0.090 0.000 1.164 469 S CB -1.685 61.585 63.200 0.116 0.000 0.911 469 S HN 2.091 nan 8.310 nan 0.000 0.472 470 G N -1.523 107.196 108.800 -0.136 0.000 2.241 470 G HA2 -0.319 3.644 3.960 0.005 0.000 0.244 470 G HA3 -0.319 3.644 3.960 0.005 0.000 0.244 470 G C -0.095 174.306 174.900 -0.832 0.000 0.998 470 G CA 0.161 44.921 45.100 -0.566 0.000 0.621 470 G HN 0.652 nan 8.290 nan 0.000 0.519 471 Y N 0.766 120.900 120.300 -0.277 0.000 2.301 471 Y HA 0.633 5.186 4.550 0.004 0.000 0.325 471 Y C 1.026 176.845 175.900 -0.134 0.000 1.203 471 Y CA -0.452 57.515 58.100 -0.222 0.000 1.255 471 Y CB 0.921 39.302 38.460 -0.132 0.000 1.232 471 Y HN 0.195 nan 8.280 nan 0.000 0.501 472 R N 3.942 124.472 120.500 0.050 0.000 2.215 472 R HA 0.568 4.911 4.340 0.005 0.000 0.336 472 R C -1.797 174.628 176.300 0.208 0.000 0.996 472 R CA -0.337 55.810 56.100 0.078 0.000 0.847 472 R CB 0.075 30.376 30.300 0.002 0.000 1.127 472 R HN 0.735 nan 8.270 nan 0.000 0.465 473 I N 3.341 124.028 120.570 0.195 0.000 2.406 473 I HA 0.344 4.517 4.170 0.005 0.000 0.290 473 I C 0.647 176.832 176.117 0.114 0.000 0.999 473 I CA -0.751 60.669 61.300 0.200 0.000 1.124 473 I CB 2.211 40.319 38.000 0.180 0.000 1.289 473 I HN 0.678 nan 8.210 nan 0.000 0.441 474 G N 6.273 115.129 108.800 0.093 0.000 2.370 474 G HA2 0.360 4.323 3.960 0.005 0.000 0.272 474 G HA3 0.360 4.323 3.960 0.005 0.000 0.272 474 G C -1.766 173.154 174.900 0.032 0.000 1.208 474 G CA -1.067 44.065 45.100 0.054 0.000 0.856 474 G HN 0.388 nan 8.290 nan 0.000 0.500 475 P HA -0.133 nan 4.420 nan 0.000 0.214 475 P C 2.000 179.305 177.300 0.009 0.000 1.163 475 P CA 1.209 64.322 63.100 0.023 0.000 0.883 475 P CB 0.159 31.877 31.700 0.030 0.000 0.788 476 S N 0.177 115.879 115.700 0.004 0.000 2.420 476 S HA -0.198 4.275 4.470 0.005 0.000 0.237 476 S C 1.788 176.375 174.600 -0.022 0.000 1.023 476 S CA 1.448 59.645 58.200 -0.005 0.000 0.991 476 S CB -0.830 62.366 63.200 -0.008 0.000 0.792 476 S HN 0.418 nan 8.310 nan 0.000 0.488 477 E N 0.364 120.545 120.200 -0.033 0.000 2.107 477 E HA -0.064 4.289 4.350 0.005 0.000 0.191 477 E C 1.971 178.538 176.600 -0.055 0.000 0.982 477 E CA 1.079 57.443 56.400 -0.061 0.000 0.809 477 E CB -0.085 29.574 29.700 -0.069 0.000 0.756 477 E HN 0.351 nan 8.360 nan 0.000 0.459 478 V N 1.209 121.101 119.914 -0.038 0.000 2.535 478 V HA -0.147 3.976 4.120 0.005 0.000 0.246 478 V C 1.920 178.011 176.094 -0.005 0.000 1.045 478 V CA 1.409 63.689 62.300 -0.033 0.000 1.058 478 V CB -0.405 31.398 31.823 -0.033 0.000 0.689 478 V HN 0.158 nan 8.190 nan 0.000 0.461 479 E N 0.827 121.028 120.200 0.002 0.000 2.077 479 E HA -0.217 4.136 4.350 0.005 0.000 0.193 479 E C 2.108 178.719 176.600 0.018 0.000 0.989 479 E CA 1.452 57.861 56.400 0.015 0.000 0.800 479 E CB -0.242 29.467 29.700 0.016 0.000 0.746 479 E HN 0.535 nan 8.360 nan 0.000 0.452 480 N N 0.846 119.549 118.700 0.006 0.000 2.104 480 N HA -0.169 4.574 4.740 0.005 0.000 0.190 480 N C 1.664 177.195 175.510 0.035 0.000 1.024 480 N CA 1.438 54.494 53.050 0.010 0.000 0.853 480 N CB -0.444 38.036 38.487 -0.012 0.000 1.008 480 N HN 0.171 nan 8.380 nan 0.000 0.424 481 A N 0.924 123.763 122.820 0.031 0.000 1.902 481 A HA -0.039 4.284 4.320 0.005 0.000 0.217 481 A C 2.354 180.073 177.584 0.225 0.000 1.181 481 A CA 0.888 52.969 52.037 0.074 0.000 0.623 481 A CB -0.699 18.298 19.000 -0.005 0.000 0.818 481 A HN 0.230 nan 8.150 nan 0.000 0.443 482 L N -0.977 120.326 121.223 0.134 0.000 2.093 482 L HA -0.153 4.190 4.340 0.005 0.000 0.208 482 L C 2.428 179.330 176.870 0.053 0.000 1.085 482 L CA 0.864 55.760 54.840 0.092 0.000 0.755 482 L CB -0.413 41.665 42.059 0.031 0.000 0.904 482 L HN 0.347 nan 8.230 nan 0.000 0.435 483 M N -0.771 118.862 119.600 0.056 0.000 2.549 483 M HA -0.124 4.359 4.480 0.005 0.000 0.260 483 M C 1.727 178.054 176.300 0.046 0.000 1.076 483 M CA 1.198 56.518 55.300 0.034 0.000 1.090 483 M CB -0.784 31.833 32.600 0.028 0.000 1.418 483 M HN 0.284 nan 8.290 nan 0.000 0.486 484 E N -1.009 119.256 120.200 0.110 0.000 2.371 484 E HA -0.071 4.282 4.350 0.005 0.000 0.194 484 E C 0.614 177.246 176.600 0.053 0.000 1.012 484 E CA 0.150 56.625 56.400 0.125 0.000 0.860 484 E CB 0.170 29.995 29.700 0.208 0.000 0.811 484 E HN 0.398 nan 8.360 nan 0.000 0.502 485 H N 1.264 120.207 119.070 -0.211 0.000 2.552 485 H HA 0.080 4.639 4.556 0.005 0.000 0.311 485 H C -1.717 173.446 175.328 -0.275 0.000 1.071 485 H CA -2.232 53.567 56.048 -0.414 0.000 1.307 485 H CB 1.514 30.776 29.762 -0.833 0.000 1.416 485 H HN -0.106 nan 8.280 nan 0.000 0.464 486 P HA -0.179 nan 4.420 nan 0.000 0.217 486 P C 1.167 178.336 177.300 -0.217 0.000 1.148 486 P CA 1.521 64.503 63.100 -0.197 0.000 0.828 486 P CB 0.092 31.703 31.700 -0.149 0.000 0.783 487 A N -0.231 122.318 122.820 -0.453 0.000 1.972 487 A HA -0.036 4.287 4.320 0.005 0.000 0.219 487 A C 1.320 178.635 177.584 -0.450 0.000 1.169 487 A CA 0.940 52.365 52.037 -1.020 0.000 0.635 487 A CB -1.070 16.840 19.000 -1.817 0.000 0.810 487 A HN 0.127 nan 8.150 nan 0.000 0.446 488 V N 1.532 121.309 119.914 -0.229 0.000 2.389 488 V HA 0.158 4.281 4.120 0.005 0.000 0.264 488 V C 1.604 177.659 176.094 -0.066 0.000 1.049 488 V CA 0.301 62.529 62.300 -0.121 0.000 0.932 488 V CB 0.933 32.711 31.823 -0.076 0.000 1.011 488 V HN 0.420 nan 8.190 nan 0.000 0.475 489 V N 1.753 121.643 119.914 -0.040 0.000 2.407 489 V HA 0.225 4.348 4.120 0.005 0.000 0.245 489 V C 0.650 176.745 176.094 0.001 0.000 1.041 489 V CA 1.139 63.432 62.300 -0.013 0.000 1.040 489 V CB -0.039 31.784 31.823 0.000 0.000 0.671 489 V HN 0.856 nan 8.190 nan 0.000 0.455 490 E N -1.267 118.940 120.200 0.010 0.000 2.375 490 E HA 0.532 4.885 4.350 0.005 0.000 0.280 490 E C -1.386 175.238 176.600 0.039 0.000 0.972 490 E CA -0.110 56.303 56.400 0.021 0.000 0.782 490 E CB 2.384 32.096 29.700 0.021 0.000 1.229 490 E HN 0.344 nan 8.360 nan 0.000 0.439 491 T N 0.862 115.442 114.554 0.042 0.000 2.886 491 T HA 0.732 5.085 4.350 0.005 0.000 0.330 491 T C -2.098 172.641 174.700 0.065 0.000 1.488 491 T CA -0.008 62.131 62.100 0.065 0.000 1.054 491 T CB 1.420 70.318 68.868 0.050 0.000 1.348 491 T HN 0.572 nan 8.240 nan 0.000 0.489 492 A N 2.778 125.663 122.820 0.107 0.000 2.381 492 A HA 0.746 5.069 4.320 0.005 0.000 0.299 492 A C -1.172 176.508 177.584 0.159 0.000 1.049 492 A CA -0.537 51.562 52.037 0.102 0.000 0.715 492 A CB 1.671 20.706 19.000 0.057 0.000 1.222 492 A HN 0.795 nan 8.150 nan 0.000 0.428 493 V N 4.316 124.291 119.914 0.102 0.000 2.370 493 V HA 0.575 4.698 4.120 0.005 0.000 0.283 493 V C 0.110 176.267 176.094 0.104 0.000 1.023 493 V CA -0.111 62.243 62.300 0.090 0.000 0.857 493 V CB 0.800 32.644 31.823 0.034 0.000 0.985 493 V HN 0.860 nan 8.190 nan 0.000 0.443 494 I N 2.138 122.791 120.570 0.139 0.000 3.294 494 I HA 0.861 5.034 4.170 0.005 0.000 0.311 494 I C 0.262 176.468 176.117 0.147 0.000 1.111 494 I CA -0.721 60.674 61.300 0.158 0.000 0.976 494 I CB 2.366 40.505 38.000 0.233 0.000 1.260 494 I HN 0.553 nan 8.210 nan 0.000 0.474 495 S N 1.374 117.208 115.700 0.223 0.000 2.617 495 S HA 0.660 5.133 4.470 0.005 0.000 0.269 495 S C -0.180 174.599 174.600 0.298 0.000 1.292 495 S CA -0.327 58.046 58.200 0.288 0.000 1.010 495 S CB 1.269 64.715 63.200 0.409 0.000 0.944 495 S HN 0.914 nan 8.310 nan 0.000 0.536 496 S N 1.733 117.476 115.700 0.071 0.000 2.543 496 S HA 0.606 5.079 4.470 0.005 0.000 0.271 496 S C -3.228 171.025 174.600 -0.578 0.000 1.148 496 S CA -1.310 56.658 58.200 -0.387 0.000 0.914 496 S CB 1.768 64.798 63.200 -0.283 0.000 1.096 496 S HN 0.702 nan 8.310 nan 0.000 0.471 497 P HA 0.344 nan 4.420 nan 0.000 0.280 497 P C -1.248 175.826 177.300 -0.378 0.000 1.244 497 P CA -0.046 62.580 63.100 -0.791 0.000 0.784 497 P CB 0.741 31.843 31.700 -0.996 0.000 0.913 498 D N 3.379 123.659 120.400 -0.201 0.000 2.248 498 D HA 0.345 4.988 4.640 0.005 0.000 0.246 498 D C -1.575 174.681 176.300 -0.074 0.000 1.027 498 D CA -2.434 51.489 54.000 -0.127 0.000 0.853 498 D CB 1.332 42.080 40.800 -0.087 0.000 1.243 498 D HN 0.063 nan 8.370 nan 0.000 0.462 499 P HA -0.088 nan 4.420 nan 0.000 0.217 499 P C 1.041 178.341 177.300 -0.001 0.000 1.150 499 P CA 0.556 63.642 63.100 -0.024 0.000 0.832 499 P CB 0.313 32.000 31.700 -0.022 0.000 0.787 500 V N -0.583 119.328 119.914 -0.004 0.000 2.426 500 V HA 0.023 4.146 4.120 0.005 0.000 0.242 500 V C 2.412 178.520 176.094 0.022 0.000 1.036 500 V CA 1.313 63.622 62.300 0.015 0.000 1.044 500 V CB -0.811 31.021 31.823 0.014 0.000 0.688 500 V HN -0.029 nan 8.190 nan 0.000 0.462 501 R N -0.421 120.083 120.500 0.008 0.000 2.140 501 R HA 0.307 4.650 4.340 0.005 0.000 0.213 501 R C 1.732 178.048 176.300 0.027 0.000 1.059 501 R CA 0.982 57.091 56.100 0.016 0.000 1.000 501 R CB 0.360 30.659 30.300 -0.002 0.000 0.910 501 R HN 0.610 nan 8.270 nan 0.000 0.455 502 G N 0.990 109.803 108.800 0.022 0.000 3.626 502 G HA2 -0.279 3.684 3.960 0.005 0.000 0.241 502 G HA3 -0.279 3.684 3.960 0.005 0.000 0.241 502 G C -0.252 174.698 174.900 0.082 0.000 1.824 502 G CA 0.001 45.135 45.100 0.057 0.000 1.511 502 G HN 0.335 nan 8.290 nan 0.000 0.600 503 E N 0.047 120.309 120.200 0.103 0.000 2.238 503 E HA 0.625 4.978 4.350 0.005 0.000 0.267 503 E C -0.266 176.369 176.600 0.057 0.000 0.887 503 E CA -0.348 56.138 56.400 0.145 0.000 0.769 503 E CB 2.413 32.265 29.700 0.252 0.000 1.187 503 E HN 1.254 nan 8.360 nan 0.000 0.416 504 V N 0.017 119.942 119.914 0.018 0.000 3.232 504 V HA 0.548 4.671 4.120 0.005 0.000 0.303 504 V C -0.918 175.142 176.094 -0.057 0.000 1.311 504 V CA -1.087 61.185 62.300 -0.046 0.000 1.061 504 V CB 1.523 33.278 31.823 -0.113 0.000 1.085 504 V HN 0.434 nan 8.190 nan 0.000 0.447 505 V N 1.853 121.695 119.914 -0.119 0.000 2.461 505 V HA 0.507 4.630 4.120 0.005 0.000 0.275 505 V C 0.097 176.088 176.094 -0.171 0.000 1.047 505 V CA -0.059 62.171 62.300 -0.117 0.000 0.955 505 V CB 1.113 32.851 31.823 -0.142 0.000 0.988 505 V HN 1.008 nan 8.190 nan 0.000 0.471 506 K N 4.184 124.505 120.400 -0.131 0.000 2.270 506 K HA 0.799 5.121 4.320 0.005 0.000 0.255 506 K C -0.698 175.799 176.600 -0.170 0.000 0.936 506 K CA -0.472 55.693 56.287 -0.203 0.000 0.809 506 K CB 1.780 34.136 32.500 -0.240 0.000 1.131 506 K HN 0.743 nan 8.250 nan 0.000 0.427 507 A N 4.417 127.095 122.820 -0.238 0.000 2.304 507 A HA 0.558 4.881 4.320 0.005 0.000 0.314 507 A C -1.354 176.072 177.584 -0.263 0.000 1.187 507 A CA -0.643 51.301 52.037 -0.155 0.000 0.810 507 A CB 0.145 19.076 19.000 -0.115 0.000 1.183 507 A HN 0.653 nan 8.150 nan 0.000 0.487 508 F N 2.237 122.146 119.950 -0.068 0.000 2.424 508 F HA 0.463 4.993 4.527 0.006 0.000 0.356 508 F C 0.203 175.992 175.800 -0.018 0.000 1.110 508 F CA 0.132 58.100 58.000 -0.053 0.000 1.161 508 F CB 1.685 40.668 39.000 -0.028 0.000 1.115 508 F HN 0.265 nan 8.300 nan 0.000 0.507 509 V N 4.742 124.755 119.914 0.164 0.000 2.531 509 V HA 0.358 4.481 4.120 0.005 0.000 0.301 509 V C -0.622 175.609 176.094 0.229 0.000 1.034 509 V CA -0.959 61.452 62.300 0.184 0.000 0.865 509 V CB 1.870 33.821 31.823 0.213 0.000 0.995 509 V HN 0.393 nan 8.190 nan 0.000 0.424 510 V N 6.407 126.404 119.914 0.137 0.000 2.334 510 V HA 0.384 4.507 4.120 0.005 0.000 0.267 510 V C 0.159 176.278 176.094 0.041 0.000 1.040 510 V CA -0.336 62.021 62.300 0.095 0.000 0.866 510 V CB 0.790 32.650 31.823 0.063 0.000 1.019 510 V HN 0.627 nan 8.190 nan 0.000 0.468 511 L N 3.709 124.938 121.223 0.009 0.000 2.436 511 L HA 0.579 4.922 4.340 0.005 0.000 0.265 511 L C 1.125 177.983 176.870 -0.021 0.000 1.168 511 L CA -0.160 54.635 54.840 -0.076 0.000 0.815 511 L CB 0.650 42.596 42.059 -0.188 0.000 1.109 511 L HN 0.724 nan 8.230 nan 0.000 0.462 512 A N 1.223 124.035 122.820 -0.014 0.000 2.520 512 A HA 0.101 4.424 4.320 0.005 0.000 0.235 512 A C 1.404 179.051 177.584 0.105 0.000 1.065 512 A CA 0.434 52.514 52.037 0.072 0.000 0.764 512 A CB 0.241 19.335 19.000 0.156 0.000 1.002 512 A HN 0.964 nan 8.150 nan 0.000 0.502 513 S N 1.535 117.279 115.700 0.073 0.000 2.372 513 S HA -0.300 4.173 4.470 0.005 0.000 0.227 513 S C 1.446 176.087 174.600 0.068 0.000 1.044 513 S CA 2.084 60.318 58.200 0.055 0.000 1.050 513 S CB -0.638 62.584 63.200 0.035 0.000 0.901 513 S HN 0.754 nan 8.310 nan 0.000 0.447 514 Q N 0.016 119.864 119.800 0.080 0.000 2.515 514 Q HA 0.167 4.509 4.340 0.005 0.000 0.215 514 Q C 1.065 177.030 176.000 -0.058 0.000 0.983 514 Q CA 1.197 57.007 55.803 0.012 0.000 0.905 514 Q CB -0.558 28.172 28.738 -0.013 0.000 0.961 514 Q HN 0.788 nan 8.270 nan 0.000 0.503 515 F N -1.721 118.202 119.950 -0.045 0.000 2.704 515 F HA 0.223 4.752 4.527 0.005 0.000 0.304 515 F C 1.082 176.845 175.800 -0.062 0.000 1.094 515 F CA -0.203 57.733 58.000 -0.106 0.000 1.275 515 F CB 0.417 39.249 39.000 -0.280 0.000 1.073 515 F HN -0.029 nan 8.300 nan 0.000 0.586 516 L N -0.099 121.180 121.223 0.094 0.000 2.549 516 L HA -0.147 4.196 4.340 0.005 0.000 0.230 516 L C 1.182 178.071 176.870 0.032 0.000 1.162 516 L CA 1.132 55.987 54.840 0.024 0.000 0.834 516 L CB -0.413 41.658 42.059 0.020 0.000 0.947 516 L HN 0.148 nan 8.230 nan 0.000 0.452 517 S N -3.729 112.011 115.700 0.067 0.000 2.843 517 S HA 0.219 4.692 4.470 0.005 0.000 0.249 517 S C 0.318 174.942 174.600 0.040 0.000 1.047 517 S CA -0.710 57.512 58.200 0.037 0.000 1.042 517 S CB -0.199 63.000 63.200 -0.003 0.000 0.936 517 S HN 0.259 nan 8.310 nan 0.000 0.531 518 H N 1.803 120.852 119.070 -0.036 0.000 2.603 518 H HA 0.159 4.718 4.556 0.005 0.000 0.370 518 H C -0.256 175.075 175.328 0.005 0.000 1.225 518 H CA -0.107 55.934 56.048 -0.011 0.000 1.410 518 H CB 0.509 30.297 29.762 0.043 0.000 1.495 518 H HN 0.264 nan 8.280 nan 0.000 0.602 519 D N 2.098 122.571 120.400 0.121 0.000 2.389 519 D HA -0.010 4.633 4.640 0.005 0.000 0.263 519 D C -1.754 174.636 176.300 0.150 0.000 1.255 519 D CA -1.464 52.598 54.000 0.103 0.000 0.914 519 D CB 0.896 41.742 40.800 0.077 0.000 1.116 519 D HN 0.273 nan 8.370 nan 0.000 0.502 520 P HA -0.064 nan 4.420 nan 0.000 0.228 520 P C 0.685 178.155 177.300 0.283 0.000 1.151 520 P CA 0.837 64.106 63.100 0.282 0.000 0.770 520 P CB 0.367 32.267 31.700 0.332 0.000 0.786 521 E N -1.069 119.228 120.200 0.161 0.000 2.122 521 E HA -0.110 4.243 4.350 0.005 0.000 0.190 521 E C 2.186 178.851 176.600 0.109 0.000 0.977 521 E CA 0.647 57.113 56.400 0.110 0.000 0.820 521 E CB -0.275 29.467 29.700 0.069 0.000 0.770 521 E HN 0.101 nan 8.360 nan 0.000 0.462 522 Q N 0.142 120.014 119.800 0.119 0.000 2.187 522 Q HA -0.042 4.301 4.340 0.005 0.000 0.199 522 Q C 2.143 178.227 176.000 0.140 0.000 0.957 522 Q CA 0.582 56.455 55.803 0.117 0.000 0.857 522 Q CB -0.236 28.572 28.738 0.116 0.000 0.929 522 Q HN 0.271 nan 8.270 nan 0.000 0.453 523 L N 0.444 121.773 121.223 0.176 0.000 2.093 523 L HA -0.072 4.270 4.340 0.005 0.000 0.208 523 L C 2.173 179.145 176.870 0.170 0.000 1.085 523 L CA 2.187 57.117 54.840 0.151 0.000 0.755 523 L CB -0.965 41.144 42.059 0.083 0.000 0.904 523 L HN 0.321 nan 8.230 nan 0.000 0.435 524 T N -0.894 113.799 114.554 0.230 0.000 2.674 524 T HA -0.213 4.140 4.350 0.005 0.000 0.265 524 T C 2.077 176.808 174.700 0.052 0.000 1.039 524 T CA 1.742 63.912 62.100 0.116 0.000 1.150 524 T CB -0.221 68.667 68.868 0.033 0.000 0.864 524 T HN 0.183 nan 8.240 nan 0.000 0.427 525 K N 0.811 121.245 120.400 0.056 0.000 2.044 525 K HA -0.141 4.182 4.320 0.005 0.000 0.210 525 K C 2.349 178.963 176.600 0.023 0.000 1.049 525 K CA 1.697 58.006 56.287 0.036 0.000 0.927 525 K CB -0.613 31.909 32.500 0.037 0.000 0.713 525 K HN 0.673 nan 8.250 nan 0.000 0.443 526 E N 0.117 120.337 120.200 0.033 0.000 2.058 526 E HA -0.158 4.195 4.350 0.005 0.000 0.194 526 E C 2.046 178.619 176.600 -0.044 0.000 0.997 526 E CA 1.553 57.969 56.400 0.027 0.000 0.801 526 E CB -0.135 29.604 29.700 0.065 0.000 0.746 526 E HN 0.354 nan 8.360 nan 0.000 0.450 527 L N 0.313 121.452 121.223 -0.139 0.000 2.275 527 L HA -0.167 4.176 4.340 0.005 0.000 0.215 527 L C 2.555 179.418 176.870 -0.012 0.000 1.119 527 L CA 0.882 55.593 54.840 -0.216 0.000 0.790 527 L CB -0.256 41.668 42.059 -0.225 0.000 0.919 527 L HN 0.219 nan 8.230 nan 0.000 0.443 528 Q N -0.665 119.147 119.800 0.021 0.000 2.096 528 Q HA -0.218 4.125 4.340 0.005 0.000 0.197 528 Q C 2.197 178.183 176.000 -0.024 0.000 0.964 528 Q CA 1.028 56.872 55.803 0.070 0.000 0.838 528 Q CB -0.015 28.786 28.738 0.106 0.000 0.906 528 Q HN 0.262 nan 8.270 nan 0.000 0.444 529 Q N 0.258 120.039 119.800 -0.032 0.000 2.084 529 Q HA -0.233 4.110 4.340 0.005 0.000 0.202 529 Q C 1.719 177.717 176.000 -0.003 0.000 0.978 529 Q CA 1.998 57.771 55.803 -0.049 0.000 0.844 529 Q CB -0.293 28.438 28.738 -0.012 0.000 0.898 529 Q HN 0.515 nan 8.270 nan 0.000 0.426 530 H N -1.113 117.937 119.070 -0.033 0.000 2.319 530 H HA -0.093 4.465 4.556 0.005 0.000 0.299 530 H C 1.650 176.968 175.328 -0.016 0.000 1.092 530 H CA 2.211 58.261 56.048 0.003 0.000 1.302 530 H CB -0.146 29.632 29.762 0.028 0.000 1.373 530 H HN 0.146 nan 8.280 nan 0.000 0.497 531 V N 0.794 120.686 119.914 -0.037 0.000 2.427 531 V HA -0.195 3.928 4.120 0.005 0.000 0.248 531 V C 2.286 178.297 176.094 -0.138 0.000 1.051 531 V CA 2.061 64.305 62.300 -0.093 0.000 1.048 531 V CB -0.417 31.428 31.823 0.037 0.000 0.666 531 V HN 0.412 nan 8.190 nan 0.000 0.456 532 K N 0.849 121.177 120.400 -0.120 0.000 2.209 532 K HA -0.144 4.178 4.320 0.005 0.000 0.204 532 K C 2.281 178.794 176.600 -0.145 0.000 1.048 532 K CA 1.734 57.929 56.287 -0.152 0.000 0.940 532 K CB -0.216 32.153 32.500 -0.219 0.000 0.729 532 K HN 0.657 nan 8.250 nan 0.000 0.451 533 S N -0.186 115.422 115.700 -0.154 0.000 2.486 533 S HA -0.029 4.444 4.470 0.005 0.000 0.220 533 S C 1.783 176.292 174.600 -0.152 0.000 1.011 533 S CA 0.393 58.515 58.200 -0.131 0.000 0.921 533 S CB 0.162 63.300 63.200 -0.104 0.000 0.785 533 S HN 0.148 nan 8.310 nan 0.000 0.517 534 V N -2.232 117.548 119.914 -0.223 0.000 3.578 534 V HA 0.476 4.599 4.120 0.005 0.000 0.290 534 V C 0.400 176.403 176.094 -0.151 0.000 1.376 534 V CA 0.448 62.628 62.300 -0.200 0.000 1.083 534 V CB -0.218 31.424 31.823 -0.302 0.000 0.911 534 V HN 0.441 nan 8.190 nan 0.000 0.433 535 T N -0.142 114.320 114.554 -0.154 0.000 2.711 535 T HA 0.675 5.028 4.350 0.005 0.000 0.302 535 T C -0.711 173.887 174.700 -0.170 0.000 1.373 535 T CA 0.113 62.126 62.100 -0.146 0.000 1.000 535 T CB 1.495 70.268 68.868 -0.160 0.000 1.483 535 T HN 0.911 nan 8.240 nan 0.000 0.499 536 A N 2.674 125.373 122.820 -0.202 0.000 2.522 536 A HA 0.439 4.762 4.320 0.005 0.000 0.256 536 A C -1.600 175.769 177.584 -0.358 0.000 1.086 536 A CA -0.716 51.192 52.037 -0.214 0.000 0.763 536 A CB -0.328 18.598 19.000 -0.124 0.000 1.024 536 A HN 0.646 nan 8.150 nan 0.000 0.502 537 P HA -0.233 nan 4.420 nan 0.000 0.219 537 P C 0.907 178.147 177.300 -0.101 0.000 1.144 537 P CA 1.852 64.873 63.100 -0.132 0.000 0.806 537 P CB -0.221 31.425 31.700 -0.089 0.000 0.771 538 Y N 0.519 120.709 120.300 -0.184 0.000 2.497 538 Y HA -0.052 4.501 4.550 0.004 0.000 0.292 538 Y C 1.440 177.221 175.900 -0.198 0.000 1.137 538 Y CA 0.582 58.474 58.100 -0.345 0.000 1.285 538 Y CB -1.300 36.549 38.460 -1.019 0.000 0.991 538 Y HN 0.040 nan 8.280 nan 0.000 0.556 539 K N 0.382 120.494 120.400 -0.480 0.000 2.399 539 K HA 0.089 4.412 4.320 0.005 0.000 0.204 539 K C -0.286 176.220 176.600 -0.156 0.000 1.023 539 K CA -0.544 55.576 56.287 -0.278 0.000 1.127 539 K CB -0.714 31.546 32.500 -0.400 0.000 0.856 539 K HN 0.402 nan 8.250 nan 0.000 0.514 540 Y N 2.241 122.425 120.300 -0.194 0.000 2.578 540 Y HA 0.219 4.771 4.550 0.004 0.000 0.339 540 Y C -2.481 173.361 175.900 -0.098 0.000 1.231 540 Y CA -2.459 55.560 58.100 -0.135 0.000 1.461 540 Y CB 0.098 38.486 38.460 -0.121 0.000 1.323 540 Y HN -0.042 nan 8.280 nan 0.000 0.590 541 P HA 0.242 nan 4.420 nan 0.000 0.280 541 P C -0.472 176.578 177.300 -0.417 0.000 1.386 541 P CA -0.184 62.741 63.100 -0.292 0.000 0.899 541 P CB 0.911 32.532 31.700 -0.132 0.000 1.098 542 R N 1.829 121.962 120.500 -0.613 0.000 2.189 542 R HA 0.016 4.359 4.340 0.005 0.000 0.223 542 R C 0.657 176.810 176.300 -0.246 0.000 1.092 542 R CA 0.926 56.721 56.100 -0.507 0.000 0.989 542 R CB 0.056 30.088 30.300 -0.446 0.000 0.876 542 R HN 0.450 nan 8.270 nan 0.000 0.457 543 K N 0.754 121.000 120.400 -0.257 0.000 2.378 543 K HA 0.478 4.801 4.320 0.005 0.000 0.252 543 K C -0.949 175.468 176.600 -0.305 0.000 0.931 543 K CA -0.503 55.631 56.287 -0.255 0.000 0.794 543 K CB 2.413 34.748 32.500 -0.274 0.000 1.181 543 K HN -0.118 nan 8.250 nan 0.000 0.425 544 I N 1.752 122.108 120.570 -0.356 0.000 2.533 544 I HA 0.246 4.419 4.170 0.005 0.000 0.290 544 I C -0.766 174.968 176.117 -0.638 0.000 1.056 544 I CA -0.606 60.399 61.300 -0.491 0.000 1.057 544 I CB 2.237 39.938 38.000 -0.499 0.000 1.240 544 I HN 0.588 nan 8.210 nan 0.000 0.423 545 E N 5.892 125.692 120.200 -0.667 0.000 2.199 545 E HA 0.467 4.820 4.350 0.005 0.000 0.265 545 E C -1.598 174.765 176.600 -0.395 0.000 0.882 545 E CA -0.656 55.415 56.400 -0.549 0.000 0.759 545 E CB 1.269 30.665 29.700 -0.507 0.000 1.148 545 E HN 0.277 nan 8.360 nan 0.000 0.412 546 F N 3.889 123.821 119.950 -0.031 0.000 2.420 546 F HA 0.303 4.833 4.527 0.005 0.000 0.352 546 F C 0.321 176.156 175.800 0.059 0.000 1.108 546 F CA -0.560 57.447 58.000 0.013 0.000 1.162 546 F CB 1.107 40.110 39.000 0.005 0.000 1.118 546 F HN 0.201 nan 8.300 nan 0.000 0.510 547 V N 1.772 121.847 119.914 0.268 0.000 3.102 547 V HA 0.478 4.601 4.120 0.005 0.000 0.312 547 V C 0.234 176.410 176.094 0.136 0.000 1.135 547 V CA -1.005 61.410 62.300 0.191 0.000 1.022 547 V CB 1.995 33.937 31.823 0.198 0.000 1.056 547 V HN 0.755 nan 8.190 nan 0.000 0.436 548 L N 0.040 121.319 121.223 0.094 0.000 2.209 548 L HA 0.268 4.611 4.340 0.005 0.000 0.207 548 L C 0.650 177.548 176.870 0.048 0.000 1.094 548 L CA 1.069 55.947 54.840 0.064 0.000 0.790 548 L CB -0.112 41.976 42.059 0.049 0.000 0.932 548 L HN 0.774 nan 8.230 nan 0.000 0.447 549 N N -1.205 117.520 118.700 0.041 0.000 2.697 549 N HA 0.598 5.341 4.740 0.005 0.000 0.272 549 N C -1.315 174.195 175.510 0.000 0.000 1.381 549 N CA -0.465 52.596 53.050 0.019 0.000 0.797 549 N CB 2.471 40.961 38.487 0.006 0.000 1.523 549 N HN -0.175 nan 8.380 nan 0.000 0.518 550 L N 1.490 122.700 121.223 -0.023 0.000 2.381 550 L HA 0.528 4.871 4.340 0.005 0.000 0.268 550 L C -2.151 174.676 176.870 -0.073 0.000 0.997 550 L CA -1.662 53.137 54.840 -0.068 0.000 0.818 550 L CB 2.510 44.537 42.059 -0.053 0.000 1.310 550 L HN 0.364 nan 8.230 nan 0.000 0.416 551 P HA 0.143 nan 4.420 nan 0.000 0.265 551 P C -1.287 175.974 177.300 -0.065 0.000 1.193 551 P CA -0.051 62.999 63.100 -0.084 0.000 0.765 551 P CB 0.863 32.498 31.700 -0.108 0.000 0.823 552 K N 1.238 121.611 120.400 -0.045 0.000 2.433 552 K HA 0.482 4.805 4.320 0.005 0.000 0.252 552 K C -0.069 176.514 176.600 -0.029 0.000 1.015 552 K CA -0.668 55.598 56.287 -0.034 0.000 0.860 552 K CB 1.847 34.332 32.500 -0.025 0.000 1.359 552 K HN 0.300 nan 8.250 nan 0.000 0.452 553 T N 0.500 115.040 114.554 -0.024 0.000 2.899 553 T HA 0.064 4.416 4.350 0.005 0.000 0.284 553 T C 1.545 176.235 174.700 -0.016 0.000 1.004 553 T CA -0.589 61.499 62.100 -0.021 0.000 1.043 553 T CB 1.138 69.994 68.868 -0.019 0.000 1.013 553 T HN 0.486 nan 8.240 nan 0.000 0.518 554 V N -0.109 119.796 119.914 -0.015 0.000 3.186 554 V HA -0.078 4.045 4.120 0.005 0.000 0.270 554 V C 1.906 177.994 176.094 -0.010 0.000 1.149 554 V CA 1.894 64.187 62.300 -0.012 0.000 1.160 554 V CB -1.671 30.146 31.823 -0.011 0.000 0.758 554 V HN 1.073 nan 8.190 nan 0.000 0.516 555 T N -3.933 110.615 114.554 -0.011 0.000 3.040 555 T HA 0.511 4.864 4.350 0.005 0.000 0.250 555 T C 1.605 176.300 174.700 -0.008 0.000 1.058 555 T CA 1.016 63.111 62.100 -0.009 0.000 0.988 555 T CB 0.568 69.430 68.868 -0.009 0.000 0.993 555 T HN 1.503 nan 8.240 nan 0.000 0.519 556 G N 1.131 109.925 108.800 -0.010 0.000 2.238 556 G HA2 -0.164 3.799 3.960 0.005 0.000 0.217 556 G HA3 -0.164 3.799 3.960 0.005 0.000 0.217 556 G C 0.110 175.003 174.900 -0.011 0.000 0.996 556 G CA -0.245 44.849 45.100 -0.009 0.000 0.632 556 G HN 0.549 nan 8.290 nan 0.000 0.503 557 K N 0.423 120.816 120.400 -0.012 0.000 2.219 557 K HA 0.526 4.849 4.320 0.005 0.000 0.258 557 K C 0.394 176.982 176.600 -0.020 0.000 1.008 557 K CA -0.336 55.943 56.287 -0.014 0.000 0.928 557 K CB 0.860 33.352 32.500 -0.014 0.000 0.983 557 K HN 0.313 nan 8.250 nan 0.000 0.484 558 I N 2.753 123.310 120.570 -0.021 0.000 2.307 558 I HA 0.051 4.224 4.170 0.005 0.000 0.289 558 I C 0.385 176.480 176.117 -0.038 0.000 1.021 558 I CA -0.275 61.006 61.300 -0.031 0.000 1.224 558 I CB 0.944 38.928 38.000 -0.026 0.000 1.376 558 I HN 0.283 nan 8.210 nan 0.000 0.470 559 Q N 6.338 126.108 119.800 -0.049 0.000 2.580 559 Q HA 0.068 4.411 4.340 0.005 0.000 0.232 559 Q C 0.997 176.959 176.000 -0.064 0.000 1.326 559 Q CA 0.113 55.885 55.803 -0.052 0.000 0.887 559 Q CB 0.090 28.796 28.738 -0.054 0.000 1.617 559 Q HN 0.493 nan 8.270 nan 0.000 0.554 560 R N 0.932 121.406 120.500 -0.043 0.000 2.148 560 R HA -0.149 4.194 4.340 0.005 0.000 0.227 560 R C 2.005 178.295 176.300 -0.016 0.000 1.103 560 R CA 1.036 57.119 56.100 -0.028 0.000 0.983 560 R CB -0.112 30.190 30.300 0.003 0.000 0.874 560 R HN 0.562 nan 8.270 nan 0.000 0.451 561 A N 1.632 124.437 122.820 -0.024 0.000 1.865 561 A HA -0.251 4.072 4.320 0.005 0.000 0.217 561 A C 2.045 179.618 177.584 -0.018 0.000 1.191 561 A CA 1.607 53.630 52.037 -0.022 0.000 0.623 561 A CB -0.412 18.568 19.000 -0.034 0.000 0.826 561 A HN 0.215 nan 8.150 nan 0.000 0.444 562 K N -0.492 119.885 120.400 -0.037 0.000 2.032 562 K HA -0.094 4.229 4.320 0.005 0.000 0.209 562 K C 1.953 178.524 176.600 -0.048 0.000 1.048 562 K CA 1.490 57.751 56.287 -0.043 0.000 0.927 562 K CB -0.331 32.132 32.500 -0.063 0.000 0.712 562 K HN 0.486 nan 8.250 nan 0.000 0.441 563 L N 0.281 121.446 121.223 -0.097 0.000 2.079 563 L HA -0.200 4.143 4.340 0.005 0.000 0.210 563 L C 2.782 179.691 176.870 0.066 0.000 1.081 563 L CA 1.303 56.059 54.840 -0.141 0.000 0.752 563 L CB -0.356 41.501 42.059 -0.338 0.000 0.896 563 L HN 0.270 nan 8.230 nan 0.000 0.433 564 R N 0.099 120.662 120.500 0.105 0.000 2.066 564 R HA -0.164 4.179 4.340 0.005 0.000 0.232 564 R C 1.879 178.352 176.300 0.288 0.000 1.131 564 R CA 1.828 58.068 56.100 0.233 0.000 0.955 564 R CB -0.042 30.348 30.300 0.150 0.000 0.851 564 R HN 0.311 nan 8.270 nan 0.000 0.432 565 D N 0.275 120.761 120.400 0.143 0.000 2.117 565 D HA -0.160 4.483 4.640 0.005 0.000 0.198 565 D C 1.603 177.992 176.300 0.148 0.000 0.982 565 D CA 1.074 55.151 54.000 0.129 0.000 0.828 565 D CB -0.179 40.647 40.800 0.044 0.000 0.967 565 D HN 0.213 nan 8.370 nan 0.000 0.464 566 K N 0.364 120.825 120.400 0.103 0.000 2.103 566 K HA -0.208 4.115 4.320 0.005 0.000 0.207 566 K C 1.877 178.542 176.600 0.109 0.000 1.048 566 K CA 1.177 57.515 56.287 0.085 0.000 0.930 566 K CB 0.085 32.618 32.500 0.055 0.000 0.716 566 K HN -0.098 nan 8.250 nan 0.000 0.444 567 E N -0.691 119.601 120.200 0.153 0.000 2.204 567 E HA -0.134 4.219 4.350 0.005 0.000 0.194 567 E C -0.265 176.291 176.600 -0.073 0.000 0.989 567 E CA 0.910 57.346 56.400 0.061 0.000 0.824 567 E CB 0.081 29.842 29.700 0.102 0.000 0.756 567 E HN 0.278 nan 8.360 nan 0.000 0.477 568 W N 1.973 123.285 121.300 0.020 0.000 1.843 568 W HA 0.377 5.040 4.660 0.005 0.000 0.309 568 W C -0.265 176.254 176.519 -0.001 0.000 0.773 568 W CA -0.604 56.745 57.345 0.006 0.000 2.405 568 W CB -0.079 29.380 29.460 -0.001 0.000 2.324 568 W HN -0.190 nan 8.180 nan 0.000 0.517 569 K N 0.000 120.476 120.400 0.126 0.000 2.780 569 K HA 0.000 4.323 4.320 0.005 0.000 0.191 569 K CA 0.000 56.337 56.287 0.083 0.000 0.838 569 K CB 0.000 32.545 32.500 0.074 0.000 1.064 569 K HN 0.000 nan 8.250 nan 0.000 0.543