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 3hwk_1_C DATA FIRST_RESID 27 DATA SEQUENCE DIKKGLAGVV VDTTAISKVV PQTNSLTYRG YPVQDLAARC SFEQVAFLLW DATA SEQUENCE RGELPTDAEL ALFSQRERAS RRVDRSMLSL LAKLPDNCHP MDVVRTAISY DATA SEQUENCE LGAEDPDEDD AAANRAKAMR MMAVLPTIVA IDMRRRRGLP PIAPHSGLGY DATA SEQUENCE AQNFLHMCFG EVPETAVVSA FEQSMILYAE HGFNASTFAA RVVTSTQSDI DATA SEQUENCE YSAVTGAIGA LKGRLHGGAN EAVMHDMIEI GDPANAREWL RAKLARKEKI DATA SEQUENCE MGFGHRVYRH GDSRVPTMKR ALERVGTVRD GQRWLDIYQV LAAEMASATG DATA SEQUENCE ILPNLDFPTG PAYYLMGFDI ASFTPIFVMS RITGWTAHIM EQATANALIR DATA SEQUENCE PLSAYCGHEQ RVLP 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 27 D HA 0.000 nan 4.640 nan 0.000 0.175 27 D C 0.000 176.306 176.300 0.010 0.000 2.045 27 D CA 0.000 54.006 54.000 0.009 0.000 0.868 27 D CB 0.000 40.806 40.800 0.009 0.000 0.688 28 I N 2.456 123.031 120.570 0.009 0.000 2.312 28 I HA 0.232 4.405 4.170 0.004 0.000 0.291 28 I C 0.764 176.885 176.117 0.007 0.000 1.031 28 I CA -0.588 60.718 61.300 0.010 0.000 1.293 28 I CB 1.063 39.068 38.000 0.009 0.000 1.403 28 I HN -0.120 nan 8.210 nan 0.000 0.484 29 K N 6.453 126.858 120.400 0.008 0.000 2.997 29 K HA 0.188 4.510 4.320 0.004 0.000 0.249 29 K C 0.016 176.617 176.600 0.002 0.000 1.284 29 K CA -0.489 55.800 56.287 0.003 0.000 1.245 29 K CB -0.205 32.296 32.500 0.002 0.000 1.670 29 K HN 0.384 nan 8.250 nan 0.000 0.385 30 K N 0.468 120.870 120.400 0.003 0.000 2.473 30 K HA -0.093 4.229 4.320 0.004 0.000 0.277 30 K C 1.024 177.622 176.600 -0.003 0.000 1.052 30 K CA 1.203 57.492 56.287 0.003 0.000 1.114 30 K CB 0.128 32.629 32.500 0.002 0.000 0.869 30 K HN 0.799 nan 8.250 nan 0.000 0.481 31 G N 3.221 112.020 108.800 -0.002 0.000 2.189 31 G HA2 -0.323 3.639 3.960 0.004 0.000 0.267 31 G HA3 -0.323 3.639 3.960 0.004 0.000 0.267 31 G C 0.551 175.428 174.900 -0.038 0.000 0.975 31 G CA 0.267 45.359 45.100 -0.013 0.000 0.644 31 G HN 0.734 nan 8.290 nan 0.000 0.537 32 L N -2.354 118.849 121.223 -0.034 0.000 4.179 32 L HA -0.230 4.112 4.340 0.004 0.000 0.418 32 L C 1.551 178.383 176.870 -0.064 0.000 1.168 32 L CA 0.386 55.191 54.840 -0.059 0.000 0.972 32 L CB -2.026 39.960 42.059 -0.121 0.000 2.005 32 L HN 1.552 nan 8.230 nan 0.000 0.935 33 A N 0.597 123.391 122.820 -0.043 0.000 2.566 33 A HA 0.388 4.710 4.320 0.004 0.000 0.245 33 A C 1.623 179.186 177.584 -0.035 0.000 1.056 33 A CA 0.874 52.889 52.037 -0.037 0.000 0.757 33 A CB -0.015 18.971 19.000 -0.022 0.000 0.979 33 A HN 1.439 nan 8.150 nan 0.000 0.508 34 G N 1.501 110.276 108.800 -0.041 0.000 2.341 34 G HA2 -0.108 3.854 3.960 0.004 0.000 0.292 34 G HA3 -0.108 3.854 3.960 0.004 0.000 0.292 34 G C 0.038 174.916 174.900 -0.037 0.000 1.021 34 G CA 0.409 45.485 45.100 -0.039 0.000 0.905 34 G HN 1.408 nan 8.290 nan 0.000 0.508 35 V N 0.167 120.053 119.914 -0.046 0.000 2.398 35 V HA 0.481 4.604 4.120 0.004 0.000 0.286 35 V C 0.643 176.709 176.094 -0.046 0.000 1.026 35 V CA -0.873 61.405 62.300 -0.037 0.000 0.868 35 V CB 1.982 33.786 31.823 -0.031 0.000 0.982 35 V HN 0.241 nan 8.190 nan 0.000 0.443 36 V N 6.236 126.131 119.914 -0.032 0.000 2.385 36 V HA 0.158 4.281 4.120 0.004 0.000 0.269 36 V C 0.915 177.017 176.094 0.012 0.000 1.043 36 V CA 0.124 62.404 62.300 -0.034 0.000 0.906 36 V CB 1.231 33.031 31.823 -0.039 0.000 0.995 36 V HN 0.826 nan 8.190 nan 0.000 0.467 37 V N -0.016 119.934 119.914 0.059 0.000 3.565 37 V HA 0.459 4.581 4.120 0.004 0.000 0.260 37 V C 0.375 176.594 176.094 0.208 0.000 1.231 37 V CA 0.672 63.057 62.300 0.141 0.000 1.100 37 V CB 0.445 32.375 31.823 0.179 0.000 0.807 37 V HN 0.790 nan 8.190 nan 0.000 0.454 38 D N -0.379 120.156 120.400 0.224 0.000 2.764 38 D HA 0.338 4.981 4.640 0.004 0.000 0.293 38 D C -0.903 175.479 176.300 0.137 0.000 1.287 38 D CA 0.506 54.651 54.000 0.240 0.000 0.768 38 D CB 1.934 42.980 40.800 0.409 0.000 1.288 38 D HN 0.389 nan 8.370 nan 0.000 0.426 39 T N -1.711 112.921 114.554 0.130 0.000 2.929 39 T HA 0.733 5.086 4.350 0.004 0.000 0.284 39 T C -0.178 174.596 174.700 0.123 0.000 1.014 39 T CA -0.384 61.752 62.100 0.061 0.000 1.051 39 T CB 1.786 70.678 68.868 0.039 0.000 1.028 39 T HN 0.267 nan 8.240 nan 0.000 0.485 40 T N -0.279 114.305 114.554 0.051 0.000 2.900 40 T HA 0.638 4.991 4.350 0.004 0.000 0.303 40 T C 0.380 175.097 174.700 0.028 0.000 1.142 40 T CA -0.114 62.043 62.100 0.095 0.000 1.007 40 T CB 1.290 70.288 68.868 0.216 0.000 1.156 40 T HN 0.962 nan 8.240 nan 0.000 0.490 41 A N 2.937 125.769 122.820 0.020 0.000 2.390 41 A HA 0.394 4.716 4.320 0.004 0.000 0.232 41 A C 1.693 179.277 177.584 -0.001 0.000 1.233 41 A CA -0.027 52.012 52.037 0.003 0.000 0.907 41 A CB -0.382 18.619 19.000 0.002 0.000 0.967 41 A HN 0.788 nan 8.150 nan 0.000 0.512 42 I N 0.231 120.792 120.570 -0.016 0.000 2.333 42 I HA -0.039 4.133 4.170 0.004 0.000 0.246 42 I C 1.203 177.353 176.117 0.056 0.000 1.106 42 I CA 1.379 62.660 61.300 -0.031 0.000 1.411 42 I CB 0.112 37.998 38.000 -0.191 0.000 1.082 42 I HN 0.422 nan 8.210 nan 0.000 0.420 43 S N -0.343 115.412 115.700 0.092 0.000 2.588 43 S HA 0.596 5.068 4.470 0.004 0.000 0.269 43 S C -0.866 173.774 174.600 0.067 0.000 1.157 43 S CA -0.909 57.378 58.200 0.146 0.000 0.824 43 S CB 2.693 66.047 63.200 0.257 0.000 1.126 43 S HN 0.112 nan 8.310 nan 0.000 0.464 44 K N 0.998 121.428 120.400 0.051 0.000 2.557 44 K HA 0.483 4.805 4.320 0.004 0.000 0.261 44 K C -1.873 174.718 176.600 -0.014 0.000 0.932 44 K CA -0.751 55.527 56.287 -0.015 0.000 0.829 44 K CB 2.267 34.753 32.500 -0.023 0.000 1.358 44 K HN 0.606 nan 8.250 nan 0.000 0.430 45 V N 4.079 123.957 119.914 -0.061 0.000 2.370 45 V HA 0.089 4.211 4.120 0.004 0.000 0.257 45 V C 0.000 176.091 176.094 -0.005 0.000 1.064 45 V CA -0.584 61.701 62.300 -0.024 0.000 0.975 45 V CB 0.856 32.620 31.823 -0.098 0.000 1.067 45 V HN 0.440 nan 8.190 nan 0.000 0.485 46 V N 9.841 129.764 119.914 0.015 0.000 2.409 46 V HA 0.077 4.199 4.120 0.004 0.000 0.270 46 V C -0.565 175.544 176.094 0.025 0.000 1.019 46 V CA -0.707 61.598 62.300 0.009 0.000 1.066 46 V CB 0.759 32.585 31.823 0.004 0.000 1.021 46 V HN 0.742 nan 8.190 nan 0.000 0.476 47 P HA -0.153 nan 4.420 nan 0.000 0.218 47 P C 1.634 178.949 177.300 0.025 0.000 1.149 47 P CA 1.674 64.796 63.100 0.036 0.000 0.817 47 P CB 0.337 32.053 31.700 0.027 0.000 0.785 48 Q N 0.386 120.191 119.800 0.009 0.000 2.061 48 Q HA -0.151 4.191 4.340 0.004 0.000 0.204 48 Q C 2.109 178.109 176.000 0.001 0.000 0.984 48 Q CA 2.770 58.572 55.803 -0.000 0.000 0.846 48 Q CB -2.211 26.524 28.738 -0.005 0.000 0.902 48 Q HN 0.331 nan 8.270 nan 0.000 0.421 49 T N -0.601 113.958 114.554 0.008 0.000 3.037 49 T HA 0.168 4.520 4.350 0.004 0.000 0.251 49 T C 0.674 175.387 174.700 0.022 0.000 1.079 49 T CA 0.263 62.368 62.100 0.008 0.000 1.067 49 T CB 0.114 68.985 68.868 0.005 0.000 0.948 49 T HN 0.746 nan 8.240 nan 0.000 0.496 50 N N 1.242 119.970 118.700 0.046 0.000 2.754 50 N HA -0.165 4.578 4.740 0.004 0.000 0.248 50 N C -1.098 174.462 175.510 0.084 0.000 1.093 50 N CA 0.390 53.492 53.050 0.087 0.000 0.699 50 N CB -1.525 37.010 38.487 0.080 0.000 1.016 50 N HN 0.222 nan 8.380 nan 0.000 0.552 51 S N 0.214 115.953 115.700 0.065 0.000 2.451 51 S HA 0.538 5.011 4.470 0.004 0.000 0.301 51 S C -0.370 174.271 174.600 0.069 0.000 1.116 51 S CA -0.747 57.481 58.200 0.047 0.000 1.093 51 S CB 1.368 64.575 63.200 0.012 0.000 1.017 51 S HN 0.378 nan 8.310 nan 0.000 0.482 52 L N 5.146 126.420 121.223 0.086 0.000 2.360 52 L HA 0.477 4.819 4.340 0.004 0.000 0.276 52 L C 0.207 177.064 176.870 -0.021 0.000 1.121 52 L CA 0.475 55.365 54.840 0.083 0.000 0.845 52 L CB 0.423 42.588 42.059 0.176 0.000 1.143 52 L HN 0.713 nan 8.230 nan 0.000 0.452 53 T N 1.807 116.368 114.554 0.011 0.000 2.856 53 T HA 0.530 4.882 4.350 0.004 0.000 0.283 53 T C -0.801 173.989 174.700 0.150 0.000 1.008 53 T CA -0.573 61.528 62.100 0.002 0.000 0.997 53 T CB 0.970 69.847 68.868 0.015 0.000 0.992 53 T HN 0.288 nan 8.240 nan 0.000 0.454 54 Y N 2.177 122.526 120.300 0.082 0.000 2.342 54 Y HA 0.498 5.050 4.550 0.004 0.000 0.338 54 Y C 1.019 176.964 175.900 0.074 0.000 0.965 54 Y CA -1.679 56.466 58.100 0.075 0.000 1.159 54 Y CB 0.803 39.306 38.460 0.073 0.000 1.157 54 Y HN 0.664 nan 8.280 nan 0.000 0.486 55 R N 1.845 122.451 120.500 0.177 0.000 3.405 55 R HA -0.249 4.093 4.340 0.004 0.000 0.258 55 R C 1.148 177.403 176.300 -0.076 0.000 1.030 55 R CA 0.943 57.082 56.100 0.065 0.000 0.691 55 R CB -2.084 28.279 30.300 0.104 0.000 1.093 55 R HN 1.230 nan 8.270 nan 0.000 0.448 56 G N -1.636 107.115 108.800 -0.081 0.000 2.358 56 G HA2 -0.381 3.581 3.960 0.004 0.000 0.224 56 G HA3 -0.381 3.581 3.960 0.004 0.000 0.224 56 G C -0.031 174.735 174.900 -0.222 0.000 1.073 56 G CA 0.241 45.211 45.100 -0.215 0.000 0.635 56 G HN 0.320 nan 8.290 nan 0.000 0.509 57 Y N 2.880 123.188 120.300 0.013 0.000 2.377 57 Y HA 0.499 5.051 4.550 0.004 0.000 0.330 57 Y C -1.834 174.029 175.900 -0.061 0.000 1.108 57 Y CA -2.016 56.073 58.100 -0.018 0.000 1.308 57 Y CB 0.607 39.059 38.460 -0.013 0.000 1.216 57 Y HN 0.061 nan 8.280 nan 0.000 0.518 58 P HA -0.009 nan 4.420 nan 0.000 0.275 58 P C 0.816 178.052 177.300 -0.106 0.000 1.227 58 P CA -0.145 62.940 63.100 -0.026 0.000 0.781 58 P CB 0.978 32.671 31.700 -0.011 0.000 0.906 59 V N 1.299 121.075 119.914 -0.229 0.000 2.515 59 V HA -0.288 3.834 4.120 0.004 0.000 0.250 59 V C 1.648 177.632 176.094 -0.182 0.000 1.058 59 V CA 1.618 63.709 62.300 -0.348 0.000 1.064 59 V CB -1.736 29.789 31.823 -0.496 0.000 0.675 59 V HN 0.329 nan 8.190 nan 0.000 0.461 60 Q N 1.076 120.803 119.800 -0.122 0.000 2.124 60 Q HA -0.142 4.200 4.340 0.004 0.000 0.202 60 Q C 1.886 177.843 176.000 -0.072 0.000 0.977 60 Q CA 2.106 57.856 55.803 -0.088 0.000 0.850 60 Q CB -0.569 28.128 28.738 -0.068 0.000 0.901 60 Q HN 0.677 nan 8.270 nan 0.000 0.429 61 D N 0.257 120.620 120.400 -0.062 0.000 2.097 61 D HA -0.086 4.556 4.640 0.004 0.000 0.197 61 D C 1.838 178.098 176.300 -0.067 0.000 0.984 61 D CA 0.835 54.805 54.000 -0.049 0.000 0.826 61 D CB -0.246 40.541 40.800 -0.022 0.000 0.973 61 D HN 0.162 nan 8.370 nan 0.000 0.460 62 L N 0.757 121.931 121.223 -0.080 0.000 2.012 62 L HA -0.196 4.146 4.340 0.004 0.000 0.210 62 L C 2.477 179.311 176.870 -0.060 0.000 1.073 62 L CA 1.399 56.190 54.840 -0.083 0.000 0.748 62 L CB -0.563 41.453 42.059 -0.072 0.000 0.891 62 L HN 0.000 nan 8.230 nan 0.000 0.431 63 A N -0.257 122.525 122.820 -0.063 0.000 1.972 63 A HA -0.135 4.187 4.320 0.004 0.000 0.219 63 A C 2.475 180.033 177.584 -0.043 0.000 1.169 63 A CA 1.752 53.760 52.037 -0.049 0.000 0.635 63 A CB -0.583 18.375 19.000 -0.070 0.000 0.810 63 A HN 0.437 nan 8.150 nan 0.000 0.446 64 A N -1.258 121.533 122.820 -0.048 0.000 1.898 64 A HA 0.016 4.338 4.320 0.004 0.000 0.214 64 A C 2.261 179.823 177.584 -0.036 0.000 1.183 64 A CA 1.120 53.133 52.037 -0.040 0.000 0.622 64 A CB -0.194 18.781 19.000 -0.041 0.000 0.824 64 A HN 0.348 nan 8.150 nan 0.000 0.444 65 R N -1.655 118.817 120.500 -0.047 0.000 2.279 65 R HA 0.193 4.535 4.340 0.004 0.000 0.195 65 R C -0.216 176.054 176.300 -0.051 0.000 0.905 65 R CA 0.269 56.338 56.100 -0.051 0.000 1.044 65 R CB -0.088 30.172 30.300 -0.067 0.000 1.056 65 R HN 0.509 nan 8.270 nan 0.000 0.535 66 C N 0.952 120.221 119.300 -0.052 0.000 2.401 66 C HA 0.495 4.957 4.460 0.004 0.000 0.356 66 C C 0.997 175.982 174.990 -0.008 0.000 1.192 66 C CA -0.865 58.122 59.018 -0.053 0.000 2.028 66 C CB 1.711 29.400 27.740 -0.084 0.000 2.344 66 C HN 0.406 nan 8.230 nan 0.000 0.525 67 S N 0.420 116.120 115.700 -0.001 0.000 2.672 67 S HA 0.418 4.890 4.470 0.004 0.000 0.276 67 S C 0.515 175.157 174.600 0.069 0.000 1.207 67 S CA -0.306 57.931 58.200 0.061 0.000 1.002 67 S CB 0.317 63.563 63.200 0.076 0.000 0.998 67 S HN 0.651 nan 8.310 nan 0.000 0.542 68 F N 1.543 121.459 119.950 -0.055 0.000 2.171 68 F HA -0.001 4.529 4.527 0.004 0.000 0.300 68 F C 2.044 177.756 175.800 -0.147 0.000 1.090 68 F CA 1.775 59.680 58.000 -0.159 0.000 1.293 68 F CB -0.725 38.090 39.000 -0.308 0.000 1.013 68 F HN 0.755 nan 8.300 nan 0.000 0.486 69 E N 0.011 120.184 120.200 -0.045 0.000 2.085 69 E HA -0.263 4.090 4.350 0.004 0.000 0.194 69 E C 2.217 178.699 176.600 -0.197 0.000 0.994 69 E CA 1.776 58.187 56.400 0.018 0.000 0.801 69 E CB -0.364 29.479 29.700 0.240 0.000 0.743 69 E HN 0.544 nan 8.360 nan 0.000 0.453 70 Q N -0.198 119.491 119.800 -0.185 0.000 2.084 70 Q HA -0.123 4.219 4.340 0.004 0.000 0.202 70 Q C 2.228 178.076 176.000 -0.254 0.000 0.978 70 Q CA 1.354 57.009 55.803 -0.247 0.000 0.844 70 Q CB 0.045 28.672 28.738 -0.185 0.000 0.898 70 Q HN 0.178 nan 8.270 nan 0.000 0.426 71 V N 0.582 120.339 119.914 -0.261 0.000 2.453 71 V HA -0.221 3.901 4.120 0.004 0.000 0.247 71 V C 2.178 178.007 176.094 -0.443 0.000 1.048 71 V CA 1.561 63.717 62.300 -0.241 0.000 1.049 71 V CB -0.828 30.927 31.823 -0.113 0.000 0.672 71 V HN 0.375 nan 8.190 nan 0.000 0.457 72 A N -0.201 122.179 122.820 -0.733 0.000 1.883 72 A HA -0.264 4.059 4.320 0.004 0.000 0.217 72 A C 2.145 179.282 177.584 -0.744 0.000 1.186 72 A CA 2.136 53.580 52.037 -0.988 0.000 0.624 72 A CB -0.792 17.591 19.000 -1.029 0.000 0.822 72 A HN 0.532 nan 8.150 nan 0.000 0.444 73 F N 0.160 119.647 119.950 -0.772 0.000 2.069 73 F HA -0.216 4.313 4.527 0.004 0.000 0.298 73 F C 1.985 177.601 175.800 -0.306 0.000 1.113 73 F CA 1.911 59.516 58.000 -0.658 0.000 1.214 73 F CB -0.221 38.205 39.000 -0.956 0.000 0.978 73 F HN 0.247 nan 8.300 nan 0.000 0.474 74 L N 0.847 122.103 121.223 0.056 0.000 1.971 74 L HA -0.258 4.084 4.340 0.004 0.000 0.215 74 L C 2.155 179.014 176.870 -0.019 0.000 1.072 74 L CA 2.003 56.891 54.840 0.080 0.000 0.758 74 L CB -1.117 40.974 42.059 0.053 0.000 0.889 74 L HN 0.289 nan 8.230 nan 0.000 0.433 75 L N -1.856 119.259 121.223 -0.180 0.000 2.079 75 L HA -0.257 4.086 4.340 0.004 0.000 0.210 75 L C 2.417 179.238 176.870 -0.082 0.000 1.081 75 L CA 1.301 56.010 54.840 -0.219 0.000 0.752 75 L CB -0.606 41.182 42.059 -0.452 0.000 0.896 75 L HN 0.481 nan 8.230 nan 0.000 0.433 76 W N -0.227 120.991 121.300 -0.135 0.000 2.481 76 W HA 0.011 4.673 4.660 0.004 0.000 0.293 76 W C 2.678 179.085 176.519 -0.186 0.000 1.201 76 W CA 0.296 57.551 57.345 -0.150 0.000 1.328 76 W CB -0.486 28.887 29.460 -0.144 0.000 1.112 76 W HN 0.078 nan 8.180 nan 0.000 0.546 77 R N -0.740 119.726 120.500 -0.056 0.000 2.140 77 R HA 0.156 4.498 4.340 0.004 0.000 0.213 77 R C 1.839 178.135 176.300 -0.007 0.000 1.059 77 R CA 1.253 57.270 56.100 -0.138 0.000 1.000 77 R CB -0.591 29.432 30.300 -0.462 0.000 0.910 77 R HN 0.274 nan 8.270 nan 0.000 0.455 78 G N 0.546 109.373 108.800 0.044 0.000 2.213 78 G HA2 -0.173 3.789 3.960 0.004 0.000 0.226 78 G HA3 -0.173 3.789 3.960 0.004 0.000 0.226 78 G C -0.054 174.921 174.900 0.125 0.000 0.992 78 G CA -0.121 45.021 45.100 0.069 0.000 0.632 78 G HN 0.254 nan 8.290 nan 0.000 0.511 79 E N -0.482 119.830 120.200 0.186 0.000 2.393 79 E HA 0.626 4.978 4.350 0.004 0.000 0.273 79 E C 0.041 176.811 176.600 0.283 0.000 0.918 79 E CA -0.861 55.685 56.400 0.243 0.000 0.773 79 E CB 1.594 31.415 29.700 0.201 0.000 1.275 79 E HN 0.224 nan 8.360 nan 0.000 0.451 80 L N 2.873 124.193 121.223 0.163 0.000 2.461 80 L HA 0.199 4.542 4.340 0.004 0.000 0.272 80 L C -1.848 174.884 176.870 -0.230 0.000 1.197 80 L CA -1.376 53.433 54.840 -0.052 0.000 0.836 80 L CB 0.124 42.068 42.059 -0.193 0.000 1.105 80 L HN 0.154 nan 8.230 nan 0.000 0.477 81 P HA 0.094 nan 4.420 nan 0.000 0.275 81 P C -0.428 176.579 177.300 -0.489 0.000 1.227 81 P CA -0.492 61.940 63.100 -1.112 0.000 0.781 81 P CB 0.746 31.445 31.700 -1.668 0.000 0.906 82 T N -0.795 113.567 114.554 -0.319 0.000 2.802 82 T HA 0.029 4.381 4.350 0.004 0.000 0.305 82 T C 0.956 175.546 174.700 -0.184 0.000 1.053 82 T CA -0.080 61.912 62.100 -0.179 0.000 1.058 82 T CB 0.086 68.900 68.868 -0.090 0.000 0.988 82 T HN 0.231 nan 8.240 nan 0.000 0.539 83 D N 1.042 121.373 120.400 -0.116 0.000 2.149 83 D HA -0.072 4.571 4.640 0.004 0.000 0.198 83 D C 2.306 178.570 176.300 -0.059 0.000 0.990 83 D CA 1.752 55.700 54.000 -0.087 0.000 0.839 83 D CB -0.776 39.991 40.800 -0.055 0.000 0.948 83 D HN 0.751 nan 8.370 nan 0.000 0.460 84 A N 0.907 123.702 122.820 -0.042 0.000 1.873 84 A HA -0.187 4.135 4.320 0.004 0.000 0.215 84 A C 2.094 179.683 177.584 0.007 0.000 1.186 84 A CA 1.440 53.474 52.037 -0.006 0.000 0.616 84 A CB -0.548 18.456 19.000 0.007 0.000 0.823 84 A HN 0.183 nan 8.150 nan 0.000 0.442 85 E N -0.672 119.512 120.200 -0.027 0.000 2.058 85 E HA -0.231 4.122 4.350 0.004 0.000 0.194 85 E C 1.943 178.545 176.600 0.003 0.000 0.997 85 E CA 1.377 57.780 56.400 0.006 0.000 0.801 85 E CB -0.311 29.330 29.700 -0.099 0.000 0.746 85 E HN 0.502 nan 8.360 nan 0.000 0.450 86 L N 0.861 121.994 121.223 -0.150 0.000 2.083 86 L HA -0.132 4.210 4.340 0.004 0.000 0.209 86 L C 2.164 179.092 176.870 0.095 0.000 1.083 86 L CA 1.990 56.780 54.840 -0.083 0.000 0.752 86 L CB -0.528 41.433 42.059 -0.164 0.000 0.899 86 L HN 0.044 nan 8.230 nan 0.000 0.433 87 A N -0.596 122.262 122.820 0.063 0.000 1.933 87 A HA -0.124 4.199 4.320 0.004 0.000 0.218 87 A C 2.209 179.869 177.584 0.126 0.000 1.175 87 A CA 1.918 54.006 52.037 0.086 0.000 0.628 87 A CB -0.771 18.260 19.000 0.052 0.000 0.814 87 A HN 0.521 nan 8.150 nan 0.000 0.444 88 L N -2.392 118.920 121.223 0.148 0.000 2.095 88 L HA -0.050 4.292 4.340 0.004 0.000 0.204 88 L C 2.454 179.458 176.870 0.222 0.000 1.080 88 L CA 1.287 56.224 54.840 0.162 0.000 0.759 88 L CB -0.616 41.535 42.059 0.154 0.000 0.914 88 L HN 0.469 nan 8.230 nan 0.000 0.439 89 F N 0.594 120.633 119.950 0.148 0.000 2.095 89 F HA -0.292 4.238 4.527 0.004 0.000 0.298 89 F C 2.868 178.765 175.800 0.161 0.000 1.104 89 F CA 1.812 59.931 58.000 0.198 0.000 1.232 89 F CB -0.190 38.999 39.000 0.316 0.000 0.987 89 F HN 0.009 nan 8.300 nan 0.000 0.475 90 S N -0.483 115.415 115.700 0.329 0.000 2.382 90 S HA -0.198 4.274 4.470 0.004 0.000 0.228 90 S C 2.032 176.695 174.600 0.105 0.000 1.027 90 S CA 1.227 59.556 58.200 0.215 0.000 0.991 90 S CB -0.385 62.946 63.200 0.220 0.000 0.823 90 S HN 0.496 nan 8.310 nan 0.000 0.469 91 Q N 0.932 120.788 119.800 0.094 0.000 2.079 91 Q HA 0.034 4.376 4.340 0.004 0.000 0.200 91 Q C 2.421 178.439 176.000 0.030 0.000 0.974 91 Q CA 1.124 56.965 55.803 0.064 0.000 0.840 91 Q CB -0.398 28.379 28.738 0.065 0.000 0.898 91 Q HN 0.603 nan 8.270 nan 0.000 0.430 92 R N 0.488 120.986 120.500 -0.003 0.000 2.081 92 R HA -0.122 4.220 4.340 0.004 0.000 0.235 92 R C 2.185 178.441 176.300 -0.073 0.000 1.131 92 R CA 1.001 57.072 56.100 -0.048 0.000 0.960 92 R CB -0.160 30.089 30.300 -0.085 0.000 0.856 92 R HN 0.280 nan 8.270 nan 0.000 0.436 93 E N 1.487 121.613 120.200 -0.124 0.000 2.051 93 E HA -0.191 4.161 4.350 0.004 0.000 0.192 93 E C 1.936 178.565 176.600 0.049 0.000 0.991 93 E CA 1.348 57.718 56.400 -0.050 0.000 0.799 93 E CB 0.049 29.727 29.700 -0.037 0.000 0.748 93 E HN 0.264 nan 8.360 nan 0.000 0.449 94 R N -0.120 120.417 120.500 0.063 0.000 2.120 94 R HA -0.064 4.279 4.340 0.004 0.000 0.234 94 R C 2.177 178.515 176.300 0.063 0.000 1.123 94 R CA 1.159 57.307 56.100 0.081 0.000 0.975 94 R CB -0.239 30.114 30.300 0.088 0.000 0.866 94 R HN 0.103 nan 8.270 nan 0.000 0.446 95 A N -0.025 122.822 122.820 0.044 0.000 2.238 95 A HA 0.061 4.383 4.320 0.004 0.000 0.208 95 A C 1.166 178.771 177.584 0.036 0.000 1.177 95 A CA 0.488 52.547 52.037 0.037 0.000 0.804 95 A CB 0.300 19.317 19.000 0.029 0.000 0.823 95 A HN 0.134 nan 8.150 nan 0.000 0.482 96 S N -0.968 114.757 115.700 0.041 0.000 2.650 96 S HA 0.159 4.631 4.470 0.004 0.000 0.240 96 S C 1.284 175.925 174.600 0.068 0.000 1.007 96 S CA -0.418 57.810 58.200 0.047 0.000 0.984 96 S CB 0.177 63.398 63.200 0.035 0.000 0.910 96 S HN 0.606 nan 8.310 nan 0.000 0.509 97 R N 1.268 121.810 120.500 0.071 0.000 2.275 97 R HA 0.192 4.534 4.340 0.004 0.000 0.199 97 R C 0.370 176.710 176.300 0.067 0.000 0.989 97 R CA 0.365 56.512 56.100 0.079 0.000 1.016 97 R CB 0.192 30.539 30.300 0.079 0.000 0.918 97 R HN 0.240 nan 8.270 nan 0.000 0.473 98 R N 1.062 121.595 120.500 0.055 0.000 2.441 98 R HA 0.202 4.544 4.340 0.004 0.000 0.284 98 R C -0.171 176.156 176.300 0.046 0.000 1.070 98 R CA -0.396 55.730 56.100 0.044 0.000 1.047 98 R CB 1.322 31.642 30.300 0.034 0.000 1.016 98 R HN -0.092 nan 8.270 nan 0.000 0.477 99 V N -1.060 118.876 119.914 0.037 0.000 2.547 99 V HA 0.398 4.520 4.120 0.004 0.000 0.299 99 V C -0.177 175.931 176.094 0.023 0.000 1.040 99 V CA -1.152 61.168 62.300 0.033 0.000 0.913 99 V CB 1.794 33.631 31.823 0.023 0.000 0.992 99 V HN 0.521 nan 8.190 nan 0.000 0.449 100 D N 1.947 122.362 120.400 0.026 0.000 2.398 100 D HA 0.360 5.002 4.640 0.004 0.000 0.247 100 D C 1.308 177.611 176.300 0.005 0.000 1.227 100 D CA -0.440 53.572 54.000 0.020 0.000 0.980 100 D CB 0.789 41.609 40.800 0.033 0.000 1.106 100 D HN 0.542 nan 8.370 nan 0.000 0.493 101 R N -0.028 120.474 120.500 0.003 0.000 2.096 101 R HA -0.090 4.253 4.340 0.004 0.000 0.235 101 R C 2.107 178.397 176.300 -0.017 0.000 1.127 101 R CA 0.846 56.942 56.100 -0.007 0.000 0.968 101 R CB -0.191 30.108 30.300 -0.003 0.000 0.861 101 R HN 0.254 nan 8.270 nan 0.000 0.440 102 S N 0.955 116.654 115.700 -0.002 0.000 2.370 102 S HA -0.197 4.275 4.470 0.004 0.000 0.226 102 S C 1.765 176.300 174.600 -0.109 0.000 1.033 102 S CA 1.597 59.791 58.200 -0.011 0.000 1.011 102 S CB -0.135 63.109 63.200 0.072 0.000 0.852 102 S HN 0.209 nan 8.310 nan 0.000 0.457 103 M N 1.509 121.050 119.600 -0.099 0.000 2.132 103 M HA 0.073 4.555 4.480 0.004 0.000 0.263 103 M C 1.669 177.888 176.300 -0.134 0.000 1.065 103 M CA 1.464 56.659 55.300 -0.175 0.000 1.122 103 M CB -0.663 31.895 32.600 -0.070 0.000 1.365 103 M HN 0.234 nan 8.290 nan 0.000 0.411 104 L N -0.863 120.316 121.223 -0.074 0.000 2.081 104 L HA -0.236 4.106 4.340 0.004 0.000 0.212 104 L C 2.651 179.479 176.870 -0.069 0.000 1.080 104 L CA 1.675 56.480 54.840 -0.059 0.000 0.754 104 L CB -1.111 40.926 42.059 -0.036 0.000 0.893 104 L HN 0.495 nan 8.230 nan 0.000 0.433 105 S N 0.211 115.865 115.700 -0.077 0.000 2.355 105 S HA -0.196 4.277 4.470 0.004 0.000 0.222 105 S C 1.974 176.515 174.600 -0.098 0.000 1.031 105 S CA 1.369 59.526 58.200 -0.071 0.000 0.993 105 S CB -0.269 62.898 63.200 -0.055 0.000 0.859 105 S HN 0.316 nan 8.310 nan 0.000 0.453 106 L N 1.608 122.727 121.223 -0.172 0.000 2.042 106 L HA 0.008 4.350 4.340 0.004 0.000 0.210 106 L C 2.133 178.923 176.870 -0.132 0.000 1.076 106 L CA 1.813 56.528 54.840 -0.210 0.000 0.749 106 L CB -0.618 41.172 42.059 -0.448 0.000 0.893 106 L HN 0.420 nan 8.230 nan 0.000 0.432 107 L N -0.700 120.453 121.223 -0.116 0.000 2.093 107 L HA -0.102 4.240 4.340 0.004 0.000 0.208 107 L C 2.647 179.489 176.870 -0.047 0.000 1.085 107 L CA 0.999 55.798 54.840 -0.069 0.000 0.755 107 L CB -0.887 41.139 42.059 -0.055 0.000 0.904 107 L HN 0.381 nan 8.230 nan 0.000 0.435 108 A N -0.154 122.637 122.820 -0.049 0.000 1.968 108 A HA -0.154 4.168 4.320 0.004 0.000 0.217 108 A C 2.278 179.845 177.584 -0.029 0.000 1.169 108 A CA 1.279 53.295 52.037 -0.035 0.000 0.638 108 A CB -0.201 18.779 19.000 -0.033 0.000 0.812 108 A HN 0.277 nan 8.150 nan 0.000 0.446 109 K N -0.759 119.620 120.400 -0.035 0.000 2.305 109 K HA 0.218 4.540 4.320 0.004 0.000 0.199 109 K C 0.001 176.590 176.600 -0.018 0.000 1.047 109 K CA -0.184 56.089 56.287 -0.025 0.000 0.976 109 K CB -0.162 32.321 32.500 -0.029 0.000 0.765 109 K HN 0.403 nan 8.250 nan 0.000 0.474 110 L N 2.412 123.623 121.223 -0.021 0.000 2.483 110 L HA 0.045 4.387 4.340 0.004 0.000 0.276 110 L C -2.093 174.776 176.870 -0.001 0.000 1.213 110 L CA -1.815 53.020 54.840 -0.008 0.000 0.843 110 L CB -0.039 42.016 42.059 -0.006 0.000 1.107 110 L HN -0.095 nan 8.230 nan 0.000 0.487 111 P HA 0.010 nan 4.420 nan 0.000 0.265 111 P C -0.209 177.096 177.300 0.008 0.000 1.193 111 P CA -0.092 63.013 63.100 0.009 0.000 0.765 111 P CB 0.499 32.208 31.700 0.015 0.000 0.823 112 D N 1.639 122.041 120.400 0.004 0.000 2.191 112 D HA -0.211 4.431 4.640 0.004 0.000 0.195 112 D C 0.803 177.105 176.300 0.004 0.000 1.003 112 D CA 1.762 55.763 54.000 0.002 0.000 0.867 112 D CB -0.297 40.504 40.800 0.002 0.000 0.926 112 D HN 0.525 nan 8.370 nan 0.000 0.450 113 N N -0.687 118.018 118.700 0.009 0.000 2.299 113 N HA 0.072 4.814 4.740 0.004 0.000 0.246 113 N C -0.416 175.107 175.510 0.021 0.000 1.254 113 N CA -0.405 52.650 53.050 0.009 0.000 0.879 113 N CB -0.931 37.561 38.487 0.009 0.000 1.214 113 N HN 0.259 nan 8.380 nan 0.000 0.510 114 C N -0.354 118.965 119.300 0.031 0.000 2.700 114 C HA 0.295 4.757 4.460 0.004 0.000 0.397 114 C C 1.099 176.135 174.990 0.076 0.000 1.301 114 C CA -1.138 57.916 59.018 0.061 0.000 2.219 114 C CB -0.248 27.529 27.740 0.062 0.000 2.699 114 C HN 0.488 nan 8.230 nan 0.000 0.669 115 H N 3.044 122.132 119.070 0.029 0.000 3.094 115 H HA 0.092 4.650 4.556 0.004 0.000 0.320 115 H C -1.539 173.811 175.328 0.037 0.000 1.000 115 H CA -0.603 55.467 56.048 0.036 0.000 1.413 115 H CB 0.843 30.629 29.762 0.039 0.000 1.405 115 H HN 0.510 nan 8.280 nan 0.000 0.586 116 P HA -0.144 nan 4.420 nan 0.000 0.221 116 P C 1.733 179.164 177.300 0.219 0.000 1.145 116 P CA 0.934 64.098 63.100 0.106 0.000 0.795 116 P CB 0.217 31.930 31.700 0.021 0.000 0.775 117 M N -0.874 118.996 119.600 0.449 0.000 2.296 117 M HA -0.107 4.375 4.480 0.004 0.000 0.265 117 M C 1.009 177.386 176.300 0.128 0.000 1.064 117 M CA 1.484 56.921 55.300 0.228 0.000 1.109 117 M CB -1.302 31.361 32.600 0.105 0.000 1.396 117 M HN -0.031 nan 8.290 nan 0.000 0.430 118 D N 0.076 120.561 120.400 0.142 0.000 2.178 118 D HA -0.086 4.556 4.640 0.004 0.000 0.202 118 D C 2.197 178.541 176.300 0.074 0.000 0.974 118 D CA 0.924 54.974 54.000 0.083 0.000 0.841 118 D CB -0.139 40.714 40.800 0.088 0.000 0.953 118 D HN 0.169 nan 8.370 nan 0.000 0.478 119 V N 0.436 120.400 119.914 0.084 0.000 2.453 119 V HA -0.154 3.969 4.120 0.004 0.000 0.247 119 V C 2.555 178.689 176.094 0.066 0.000 1.048 119 V CA 0.838 63.174 62.300 0.060 0.000 1.049 119 V CB -0.235 31.618 31.823 0.051 0.000 0.672 119 V HN 0.061 nan 8.190 nan 0.000 0.457 120 V N 0.084 120.048 119.914 0.084 0.000 2.358 120 V HA -0.220 3.902 4.120 0.004 0.000 0.246 120 V C 2.531 178.681 176.094 0.094 0.000 1.047 120 V CA 2.216 64.573 62.300 0.094 0.000 1.035 120 V CB -0.792 31.096 31.823 0.107 0.000 0.658 120 V HN 0.475 nan 8.190 nan 0.000 0.452 121 R N 0.101 120.647 120.500 0.077 0.000 2.073 121 R HA -0.172 4.170 4.340 0.004 0.000 0.234 121 R C 2.339 178.679 176.300 0.068 0.000 1.134 121 R CA 2.210 58.346 56.100 0.060 0.000 0.952 121 R CB -0.447 29.873 30.300 0.033 0.000 0.850 121 R HN 0.547 nan 8.270 nan 0.000 0.433 122 T N 0.439 115.032 114.554 0.066 0.000 2.812 122 T HA -0.030 4.323 4.350 0.004 0.000 0.264 122 T C 1.820 176.582 174.700 0.104 0.000 1.042 122 T CA 1.178 63.323 62.100 0.074 0.000 1.140 122 T CB -0.217 68.684 68.868 0.055 0.000 0.870 122 T HN 0.430 nan 8.240 nan 0.000 0.445 123 A N 1.525 124.398 122.820 0.088 0.000 1.930 123 A HA -0.004 4.318 4.320 0.004 0.000 0.217 123 A C 2.223 179.903 177.584 0.159 0.000 1.175 123 A CA 0.965 53.060 52.037 0.098 0.000 0.627 123 A CB -0.587 18.450 19.000 0.061 0.000 0.815 123 A HN 0.362 nan 8.150 nan 0.000 0.443 124 I N -0.337 120.328 120.570 0.159 0.000 2.252 124 I HA -0.146 4.026 4.170 0.004 0.000 0.245 124 I C 2.720 178.954 176.117 0.194 0.000 1.102 124 I CA 1.761 63.190 61.300 0.215 0.000 1.385 124 I CB -1.364 36.763 38.000 0.211 0.000 1.064 124 I HN 0.388 nan 8.210 nan 0.000 0.414 125 S N 0.093 115.873 115.700 0.134 0.000 2.370 125 S HA -0.277 4.195 4.470 0.004 0.000 0.226 125 S C 2.233 176.842 174.600 0.015 0.000 1.033 125 S CA 1.502 59.743 58.200 0.069 0.000 1.011 125 S CB -0.505 62.730 63.200 0.058 0.000 0.852 125 S HN 0.451 nan 8.310 nan 0.000 0.457 126 Y N 1.489 121.766 120.300 -0.038 0.000 2.181 126 Y HA -0.040 4.513 4.550 0.004 0.000 0.288 126 Y C 2.059 177.890 175.900 -0.115 0.000 1.146 126 Y CA 1.724 59.788 58.100 -0.060 0.000 1.164 126 Y CB -0.310 38.135 38.460 -0.025 0.000 0.982 126 Y HN 0.236 nan 8.280 nan 0.000 0.515 127 L N -0.781 120.496 121.223 0.089 0.000 2.042 127 L HA -0.227 4.115 4.340 0.004 0.000 0.210 127 L C 2.657 179.202 176.870 -0.542 0.000 1.076 127 L CA 1.389 56.190 54.840 -0.066 0.000 0.749 127 L CB -1.113 41.014 42.059 0.112 0.000 0.893 127 L HN 0.423 nan 8.230 nan 0.000 0.432 128 G N -0.747 107.541 108.800 -0.854 0.000 2.418 128 G HA2 -0.271 3.692 3.960 0.004 0.000 0.217 128 G HA3 -0.271 3.692 3.960 0.004 0.000 0.217 128 G C 1.735 176.260 174.900 -0.624 0.000 1.158 128 G CA 0.754 45.042 45.100 -1.353 0.000 0.771 128 G HN 0.487 nan 8.290 nan 0.000 0.545 129 A N 0.456 123.022 122.820 -0.424 0.000 1.978 129 A HA -0.011 4.311 4.320 0.004 0.000 0.220 129 A C 2.140 179.531 177.584 -0.322 0.000 1.170 129 A CA 1.756 53.586 52.037 -0.345 0.000 0.636 129 A CB -0.207 18.557 19.000 -0.394 0.000 0.810 129 A HN 0.292 nan 8.150 nan 0.000 0.448 130 E N 0.208 120.209 120.200 -0.331 0.000 2.481 130 E HA -0.032 4.320 4.350 0.004 0.000 0.195 130 E C -0.413 176.095 176.600 -0.154 0.000 1.047 130 E CA 0.142 56.417 56.400 -0.208 0.000 0.867 130 E CB -0.030 29.598 29.700 -0.121 0.000 0.858 130 E HN 0.497 nan 8.360 nan 0.000 0.513 131 D N 1.127 121.401 120.400 -0.210 0.000 2.396 131 D HA 0.073 4.715 4.640 0.004 0.000 0.225 131 D C -1.645 174.610 176.300 -0.075 0.000 1.121 131 D CA -2.283 51.646 54.000 -0.118 0.000 0.853 131 D CB 1.535 42.260 40.800 -0.127 0.000 1.043 131 D HN -0.140 nan 8.370 nan 0.000 0.500 132 P HA -0.058 nan 4.420 nan 0.000 0.225 132 P C 0.238 177.531 177.300 -0.012 0.000 1.148 132 P CA 0.671 63.752 63.100 -0.032 0.000 0.779 132 P CB 0.514 32.200 31.700 -0.023 0.000 0.780 133 D N -0.362 120.044 120.400 0.011 0.000 2.328 133 D HA -0.037 4.605 4.640 0.004 0.000 0.221 133 D C 1.727 178.061 176.300 0.058 0.000 1.072 133 D CA 0.106 54.122 54.000 0.027 0.000 0.850 133 D CB -0.107 40.710 40.800 0.028 0.000 0.922 133 D HN 0.352 nan 8.370 nan 0.000 0.516 134 E N 1.202 121.440 120.200 0.063 0.000 2.086 134 E HA -0.210 4.143 4.350 0.004 0.000 0.205 134 E C 0.453 177.107 176.600 0.091 0.000 1.027 134 E CA 1.237 57.710 56.400 0.122 0.000 0.830 134 E CB 0.236 29.939 29.700 0.004 0.000 0.751 134 E HN 0.171 nan 8.360 nan 0.000 0.456 135 D N 0.356 120.776 120.400 0.033 0.000 2.340 135 D HA -0.020 4.622 4.640 0.004 0.000 0.217 135 D C -0.320 175.982 176.300 0.004 0.000 1.081 135 D CA 0.151 54.159 54.000 0.014 0.000 0.842 135 D CB 0.060 40.858 40.800 -0.002 0.000 0.934 135 D HN 0.070 nan 8.370 nan 0.000 0.511 136 D N 0.714 121.118 120.400 0.006 0.000 2.411 136 D HA 0.257 4.899 4.640 0.004 0.000 0.225 136 D C 1.158 177.450 176.300 -0.014 0.000 1.156 136 D CA -0.420 53.577 54.000 -0.006 0.000 0.874 136 D CB 1.151 41.948 40.800 -0.006 0.000 1.034 136 D HN -0.071 nan 8.370 nan 0.000 0.502 137 A N 3.817 126.625 122.820 -0.020 0.000 1.978 137 A HA -0.084 4.238 4.320 0.004 0.000 0.220 137 A C 2.057 179.617 177.584 -0.040 0.000 1.170 137 A CA 1.663 53.682 52.037 -0.030 0.000 0.636 137 A CB -0.409 18.574 19.000 -0.028 0.000 0.810 137 A HN 0.615 nan 8.150 nan 0.000 0.448 138 A N -0.673 122.127 122.820 -0.033 0.000 2.121 138 A HA 0.310 4.633 4.320 0.004 0.000 0.218 138 A C 2.048 179.603 177.584 -0.048 0.000 1.154 138 A CA 1.443 53.457 52.037 -0.038 0.000 0.679 138 A CB -0.538 18.445 19.000 -0.027 0.000 0.795 138 A HN 1.037 nan 8.150 nan 0.000 0.458 139 A N -0.499 122.294 122.820 -0.046 0.000 2.307 139 A HA 0.111 4.433 4.320 0.004 0.000 0.218 139 A C 1.474 179.003 177.584 -0.091 0.000 1.228 139 A CA 0.402 52.406 52.037 -0.055 0.000 0.857 139 A CB -0.446 18.537 19.000 -0.029 0.000 0.897 139 A HN 0.432 nan 8.150 nan 0.000 0.495 140 N N 1.106 119.742 118.700 -0.107 0.000 2.091 140 N HA -0.192 4.550 4.740 0.004 0.000 0.193 140 N C 1.739 177.099 175.510 -0.250 0.000 1.021 140 N CA 1.444 54.399 53.050 -0.157 0.000 0.862 140 N CB -0.297 38.108 38.487 -0.136 0.000 1.018 140 N HN 0.572 nan 8.380 nan 0.000 0.429 141 R N 0.247 120.590 120.500 -0.260 0.000 2.092 141 R HA 0.031 4.374 4.340 0.004 0.000 0.231 141 R C 2.152 178.221 176.300 -0.386 0.000 1.119 141 R CA 1.215 57.080 56.100 -0.392 0.000 0.970 141 R CB -0.257 29.873 30.300 -0.285 0.000 0.864 141 R HN 0.202 nan 8.270 nan 0.000 0.440 142 A N 1.467 124.149 122.820 -0.230 0.000 1.898 142 A HA -0.162 4.160 4.320 0.004 0.000 0.216 142 A C 1.888 179.374 177.584 -0.165 0.000 1.181 142 A CA 1.271 53.208 52.037 -0.167 0.000 0.620 142 A CB -0.180 18.765 19.000 -0.090 0.000 0.819 142 A HN 0.185 nan 8.150 nan 0.000 0.442 143 K N -0.230 120.069 120.400 -0.168 0.000 2.057 143 K HA -0.003 4.319 4.320 0.004 0.000 0.206 143 K C 2.312 178.767 176.600 -0.242 0.000 1.050 143 K CA 1.014 57.200 56.287 -0.168 0.000 0.935 143 K CB -0.322 32.054 32.500 -0.205 0.000 0.715 143 K HN 0.418 nan 8.250 nan 0.000 0.439 144 A N 1.448 124.065 122.820 -0.338 0.000 1.908 144 A HA -0.230 4.093 4.320 0.004 0.000 0.218 144 A C 2.160 179.574 177.584 -0.284 0.000 1.181 144 A CA 1.850 53.668 52.037 -0.365 0.000 0.627 144 A CB -0.455 18.127 19.000 -0.698 0.000 0.818 144 A HN 0.321 nan 8.150 nan 0.000 0.445 145 M N -0.193 119.156 119.600 -0.418 0.000 2.132 145 M HA -0.081 4.401 4.480 0.004 0.000 0.263 145 M C 2.030 178.347 176.300 0.027 0.000 1.065 145 M CA 1.698 56.916 55.300 -0.135 0.000 1.122 145 M CB -0.390 32.083 32.600 -0.212 0.000 1.365 145 M HN 0.354 nan 8.290 nan 0.000 0.411 146 R N -0.478 120.016 120.500 -0.009 0.000 2.083 146 R HA -0.125 4.217 4.340 0.004 0.000 0.237 146 R C 2.277 178.645 176.300 0.113 0.000 1.137 146 R CA 2.153 58.289 56.100 0.059 0.000 0.951 146 R CB -0.587 29.756 30.300 0.070 0.000 0.851 146 R HN 0.483 nan 8.270 nan 0.000 0.434 147 M N -0.040 119.616 119.600 0.094 0.000 2.086 147 M HA -0.205 4.277 4.480 0.004 0.000 0.261 147 M C 2.552 178.976 176.300 0.207 0.000 1.067 147 M CA 1.503 56.887 55.300 0.140 0.000 1.116 147 M CB -0.303 32.340 32.600 0.072 0.000 1.348 147 M HN 0.199 nan 8.290 nan 0.000 0.407 148 M N 0.525 120.288 119.600 0.271 0.000 2.082 148 M HA -0.195 4.287 4.480 0.004 0.000 0.258 148 M C 2.172 178.687 176.300 0.358 0.000 1.069 148 M CA 2.324 57.843 55.300 0.364 0.000 1.102 148 M CB -0.650 32.262 32.600 0.521 0.000 1.336 148 M HN 0.298 nan 8.290 nan 0.000 0.404 149 A N -1.180 121.806 122.820 0.276 0.000 1.969 149 A HA -0.080 4.242 4.320 0.004 0.000 0.218 149 A C 2.132 179.825 177.584 0.183 0.000 1.169 149 A CA 1.677 53.857 52.037 0.239 0.000 0.635 149 A CB -0.827 18.265 19.000 0.154 0.000 0.810 149 A HN 0.421 nan 8.150 nan 0.000 0.445 150 V N -0.659 119.353 119.914 0.164 0.000 2.992 150 V HA 0.031 4.154 4.120 0.004 0.000 0.250 150 V C 2.210 178.379 176.094 0.125 0.000 1.090 150 V CA 0.875 63.253 62.300 0.130 0.000 1.101 150 V CB -0.271 31.627 31.823 0.126 0.000 0.743 150 V HN 0.548 nan 8.190 nan 0.000 0.468 151 L N 0.763 122.073 121.223 0.145 0.000 2.043 151 L HA -0.140 4.202 4.340 0.004 0.000 0.212 151 L C -0.217 176.698 176.870 0.074 0.000 1.075 151 L CA 2.232 57.143 54.840 0.118 0.000 0.752 151 L CB -1.509 40.629 42.059 0.132 0.000 0.891 151 L HN 0.364 nan 8.230 nan 0.000 0.432 152 P HA -0.076 nan 4.420 nan 0.000 0.221 152 P C 1.470 178.877 177.300 0.180 0.000 1.150 152 P CA 1.098 64.215 63.100 0.028 0.000 0.800 152 P CB -0.028 31.602 31.700 -0.116 0.000 0.787 153 T N -0.170 114.450 114.554 0.109 0.000 2.674 153 T HA -0.121 4.232 4.350 0.004 0.000 0.265 153 T C 1.752 176.491 174.700 0.066 0.000 1.039 153 T CA 1.232 63.381 62.100 0.081 0.000 1.150 153 T CB -0.945 67.962 68.868 0.065 0.000 0.864 153 T HN 0.058 nan 8.240 nan 0.000 0.427 154 I N 0.818 121.429 120.570 0.069 0.000 2.163 154 I HA -0.163 4.009 4.170 0.004 0.000 0.243 154 I C 2.525 178.678 176.117 0.060 0.000 1.085 154 I CA 0.960 62.293 61.300 0.055 0.000 1.347 154 I CB -0.536 37.502 38.000 0.063 0.000 1.044 154 I HN 0.064 nan 8.210 nan 0.000 0.408 155 V N 0.958 120.927 119.914 0.093 0.000 2.332 155 V HA -0.324 3.798 4.120 0.004 0.000 0.248 155 V C 2.648 178.804 176.094 0.103 0.000 1.055 155 V CA 2.089 64.454 62.300 0.108 0.000 1.038 155 V CB -1.036 30.855 31.823 0.112 0.000 0.651 155 V HN 0.520 nan 8.190 nan 0.000 0.450 156 A N -0.232 122.659 122.820 0.117 0.000 1.872 156 A HA -0.127 4.196 4.320 0.004 0.000 0.214 156 A C 2.171 179.697 177.584 -0.097 0.000 1.187 156 A CA 1.662 53.647 52.037 -0.086 0.000 0.614 156 A CB -0.512 18.366 19.000 -0.203 0.000 0.826 156 A HN 0.473 nan 8.150 nan 0.000 0.442 157 I N -0.075 120.467 120.570 -0.047 0.000 2.151 157 I HA -0.300 3.872 4.170 0.004 0.000 0.243 157 I C 2.310 178.404 176.117 -0.039 0.000 1.080 157 I CA 2.030 63.302 61.300 -0.046 0.000 1.339 157 I CB -0.317 37.667 38.000 -0.026 0.000 1.039 157 I HN 0.371 nan 8.210 nan 0.000 0.409 158 D N 0.431 120.820 120.400 -0.018 0.000 2.123 158 D HA -0.211 4.431 4.640 0.004 0.000 0.200 158 D C 2.260 178.550 176.300 -0.017 0.000 0.976 158 D CA 1.151 55.145 54.000 -0.010 0.000 0.831 158 D CB -0.040 40.767 40.800 0.011 0.000 0.974 158 D HN 0.180 nan 8.370 nan 0.000 0.469 159 M N -0.205 119.381 119.600 -0.024 0.000 2.080 159 M HA -0.186 4.296 4.480 0.004 0.000 0.260 159 M C 2.167 178.438 176.300 -0.048 0.000 1.068 159 M CA 1.543 56.824 55.300 -0.031 0.000 1.109 159 M CB 0.026 32.596 32.600 -0.050 0.000 1.342 159 M HN -0.066 nan 8.290 nan 0.000 0.405 160 R N -0.860 119.592 120.500 -0.081 0.000 2.092 160 R HA -0.136 4.206 4.340 0.004 0.000 0.231 160 R C 2.339 178.611 176.300 -0.047 0.000 1.119 160 R CA 1.461 57.515 56.100 -0.078 0.000 0.970 160 R CB -0.407 29.828 30.300 -0.109 0.000 0.864 160 R HN 0.433 nan 8.270 nan 0.000 0.440 161 R N 1.082 121.558 120.500 -0.040 0.000 2.091 161 R HA -0.144 4.198 4.340 0.004 0.000 0.238 161 R C 1.945 178.234 176.300 -0.019 0.000 1.136 161 R CA 1.646 57.730 56.100 -0.028 0.000 0.959 161 R CB 0.006 30.292 30.300 -0.024 0.000 0.856 161 R HN 0.092 nan 8.270 nan 0.000 0.437 162 R N -0.512 119.978 120.500 -0.016 0.000 2.189 162 R HA 0.019 4.361 4.340 0.004 0.000 0.218 162 R C 1.837 178.134 176.300 -0.006 0.000 1.074 162 R CA 0.940 57.035 56.100 -0.009 0.000 0.991 162 R CB 0.077 30.373 30.300 -0.007 0.000 0.883 162 R HN 0.169 nan 8.270 nan 0.000 0.457 163 R N -0.393 120.102 120.500 -0.009 0.000 2.317 163 R HA 0.118 4.460 4.340 0.004 0.000 0.208 163 R C 0.598 176.892 176.300 -0.009 0.000 0.914 163 R CA 0.514 56.611 56.100 -0.005 0.000 1.060 163 R CB 0.710 31.010 30.300 -0.001 0.000 1.015 163 R HN 0.311 nan 8.270 nan 0.000 0.498 164 G N 1.255 110.047 108.800 -0.013 0.000 2.160 164 G HA2 -0.273 3.689 3.960 0.004 0.000 0.251 164 G HA3 -0.273 3.689 3.960 0.004 0.000 0.251 164 G C -0.075 174.813 174.900 -0.020 0.000 1.008 164 G CA -0.012 45.079 45.100 -0.014 0.000 0.724 164 G HN 0.174 nan 8.290 nan 0.000 0.514 165 L N 1.015 122.222 121.223 -0.027 0.000 2.331 165 L HA 0.623 4.965 4.340 0.004 0.000 0.275 165 L C -1.562 175.282 176.870 -0.043 0.000 1.022 165 L CA -2.506 52.313 54.840 -0.035 0.000 0.812 165 L CB 1.934 43.968 42.059 -0.042 0.000 1.257 165 L HN -0.054 nan 8.230 nan 0.000 0.435 166 P HA 0.305 nan 4.420 nan 0.000 0.276 166 P C -2.715 174.549 177.300 -0.059 0.000 1.252 166 P CA -1.823 61.251 63.100 -0.044 0.000 0.802 166 P CB -0.067 31.611 31.700 -0.037 0.000 1.035 167 P HA 0.191 nan 4.420 nan 0.000 0.267 167 P C -0.303 176.956 177.300 -0.069 0.000 1.200 167 P CA 0.531 63.594 63.100 -0.062 0.000 0.772 167 P CB 0.212 31.886 31.700 -0.043 0.000 0.855 168 I N 1.650 122.165 120.570 -0.092 0.000 2.339 168 I HA 0.374 4.546 4.170 0.004 0.000 0.290 168 I C 0.630 176.726 176.117 -0.035 0.000 0.994 168 I CA -0.969 60.277 61.300 -0.090 0.000 1.191 168 I CB 1.437 39.322 38.000 -0.191 0.000 1.343 168 I HN 0.336 nan 8.210 nan 0.000 0.458 169 A N 8.352 131.173 122.820 0.003 0.000 2.531 169 A HA 0.351 4.673 4.320 0.004 0.000 0.236 169 A C -2.295 175.336 177.584 0.077 0.000 1.062 169 A CA -0.785 51.268 52.037 0.026 0.000 0.760 169 A CB -0.623 18.384 19.000 0.010 0.000 0.995 169 A HN 0.426 nan 8.150 nan 0.000 0.501 170 P HA 0.083 nan 4.420 nan 0.000 0.268 170 P C -0.522 176.853 177.300 0.125 0.000 1.208 170 P CA 0.426 63.590 63.100 0.107 0.000 0.777 170 P CB 0.312 32.058 31.700 0.078 0.000 0.875 171 H N 1.316 120.408 119.070 0.036 0.000 2.587 171 H HA 0.205 4.763 4.556 0.004 0.000 0.325 171 H C 0.732 176.057 175.328 -0.006 0.000 1.012 171 H CA -0.342 55.699 56.048 -0.012 0.000 1.213 171 H CB 1.092 30.778 29.762 -0.127 0.000 1.431 171 H HN 0.302 nan 8.280 nan 0.000 0.492 172 S N 1.692 117.558 115.700 0.276 0.000 2.555 172 S HA -0.023 4.449 4.470 0.004 0.000 0.230 172 S C 1.683 176.401 174.600 0.197 0.000 0.978 172 S CA 0.507 58.819 58.200 0.187 0.000 0.934 172 S CB 0.068 63.329 63.200 0.100 0.000 0.766 172 S HN 0.614 nan 8.310 nan 0.000 0.533 173 G N 0.657 109.646 108.800 0.314 0.000 3.284 173 G HA2 0.475 4.437 3.960 0.004 0.000 0.236 173 G HA3 0.475 4.437 3.960 0.004 0.000 0.236 173 G C 0.022 174.830 174.900 -0.152 0.000 1.158 173 G CA -0.413 44.715 45.100 0.047 0.000 0.774 173 G HN 0.447 nan 8.290 nan 0.000 0.545 174 L N 0.722 121.865 121.223 -0.134 0.000 2.346 174 L HA 0.611 4.953 4.340 0.004 0.000 0.274 174 L C 0.990 177.878 176.870 0.030 0.000 1.007 174 L CA -1.165 53.608 54.840 -0.113 0.000 0.818 174 L CB 1.967 43.913 42.059 -0.187 0.000 1.284 174 L HN 0.105 nan 8.230 nan 0.000 0.424 175 G N -0.161 108.682 108.800 0.071 0.000 2.651 175 G HA2 -0.008 3.954 3.960 0.004 0.000 0.260 175 G HA3 -0.008 3.954 3.960 0.004 0.000 0.260 175 G C 0.295 175.332 174.900 0.228 0.000 1.216 175 G CA 0.006 45.202 45.100 0.161 0.000 0.913 175 G HN 0.690 nan 8.290 nan 0.000 0.535 176 Y N 0.968 121.388 120.300 0.199 0.000 2.069 176 Y HA -0.259 4.293 4.550 0.004 0.000 0.278 176 Y C 2.825 178.897 175.900 0.286 0.000 1.175 176 Y CA 2.996 61.248 58.100 0.254 0.000 1.134 176 Y CB -0.369 38.294 38.460 0.339 0.000 0.965 176 Y HN 0.421 nan 8.280 nan 0.000 0.498 177 A N -0.181 122.959 122.820 0.535 0.000 1.873 177 A HA -0.206 4.116 4.320 0.004 0.000 0.215 177 A C 2.118 179.884 177.584 0.303 0.000 1.186 177 A CA 1.722 54.080 52.037 0.536 0.000 0.616 177 A CB -0.785 18.538 19.000 0.540 0.000 0.823 177 A HN 0.675 nan 8.150 nan 0.000 0.442 178 Q N -0.735 119.189 119.800 0.207 0.000 2.096 178 Q HA -0.237 4.105 4.340 0.004 0.000 0.204 178 Q C 2.104 178.155 176.000 0.085 0.000 0.982 178 Q CA 1.739 57.610 55.803 0.112 0.000 0.850 178 Q CB -0.276 28.495 28.738 0.055 0.000 0.901 178 Q HN 0.787 nan 8.270 nan 0.000 0.422 179 N N 0.220 118.968 118.700 0.080 0.000 2.142 179 N HA -0.181 4.561 4.740 0.004 0.000 0.186 179 N C 1.395 176.945 175.510 0.066 0.000 1.023 179 N CA 1.001 54.096 53.050 0.075 0.000 0.852 179 N CB -0.230 38.293 38.487 0.061 0.000 0.998 179 N HN 0.246 nan 8.380 nan 0.000 0.424 180 F N 0.586 120.453 119.950 -0.140 0.000 2.134 180 F HA -0.027 4.502 4.527 0.004 0.000 0.299 180 F C 1.718 177.383 175.800 -0.225 0.000 1.097 180 F CA 1.045 58.910 58.000 -0.225 0.000 1.264 180 F CB -0.026 38.789 39.000 -0.308 0.000 1.001 180 F HN 0.053 nan 8.300 nan 0.000 0.479 181 L N -0.527 120.541 121.223 -0.257 0.000 2.056 181 L HA -0.243 4.100 4.340 0.004 0.000 0.207 181 L C 2.673 179.436 176.870 -0.179 0.000 1.078 181 L CA 1.516 56.203 54.840 -0.255 0.000 0.749 181 L CB -1.188 40.862 42.059 -0.015 0.000 0.901 181 L HN 0.292 nan 8.230 nan 0.000 0.433 182 H N 0.397 119.379 119.070 -0.146 0.000 2.353 182 H HA -0.163 4.396 4.556 0.004 0.000 0.300 182 H C 2.269 177.495 175.328 -0.169 0.000 1.090 182 H CA 1.767 57.759 56.048 -0.094 0.000 1.327 182 H CB 0.118 29.859 29.762 -0.034 0.000 1.383 182 H HN 0.287 nan 8.280 nan 0.000 0.508 183 M N -0.457 119.004 119.600 -0.231 0.000 2.213 183 M HA -0.178 4.304 4.480 0.004 0.000 0.263 183 M C 2.741 178.747 176.300 -0.491 0.000 1.062 183 M CA 1.061 56.178 55.300 -0.305 0.000 1.105 183 M CB -0.042 32.450 32.600 -0.180 0.000 1.385 183 M HN 0.338 nan 8.290 nan 0.000 0.417 184 C N -0.832 117.997 119.300 -0.786 0.000 2.475 184 C HA -0.041 4.422 4.460 0.004 0.000 0.279 184 C C 2.082 176.479 174.990 -0.988 0.000 1.322 184 C CA 0.562 58.927 59.018 -1.089 0.000 1.734 184 C CB -0.740 25.927 27.740 -1.788 0.000 2.005 184 C HN 0.484 nan 8.230 nan 0.000 0.495 185 F N -0.785 118.996 119.950 -0.281 0.000 2.778 185 F HA 0.366 4.895 4.527 0.004 0.000 0.314 185 F C 1.957 177.620 175.800 -0.229 0.000 1.073 185 F CA 0.702 58.565 58.000 -0.228 0.000 1.218 185 F CB -0.800 38.072 39.000 -0.214 0.000 1.037 185 F HN 0.195 nan 8.300 nan 0.000 0.594 186 G N 0.606 109.270 108.800 -0.226 0.000 2.176 186 G HA2 -0.253 3.710 3.960 0.004 0.000 0.253 186 G HA3 -0.253 3.710 3.960 0.004 0.000 0.253 186 G C 0.113 174.934 174.900 -0.133 0.000 0.979 186 G CA 0.263 45.177 45.100 -0.310 0.000 0.641 186 G HN 0.387 nan 8.290 nan 0.000 0.530 187 E N -0.556 119.652 120.200 0.012 0.000 2.354 187 E HA 0.437 4.789 4.350 0.004 0.000 0.283 187 E C -0.406 176.288 176.600 0.156 0.000 0.938 187 E CA -0.778 55.704 56.400 0.136 0.000 0.777 187 E CB 2.161 31.892 29.700 0.052 0.000 1.222 187 E HN 0.170 nan 8.360 nan 0.000 0.423 188 V N 5.720 125.729 119.914 0.159 0.000 2.470 188 V HA 0.179 4.301 4.120 0.004 0.000 0.276 188 V C -1.511 174.606 176.094 0.037 0.000 1.040 188 V CA -0.791 61.563 62.300 0.090 0.000 1.008 188 V CB 0.164 32.011 31.823 0.041 0.000 0.990 188 V HN 0.601 nan 8.190 nan 0.000 0.477 189 P HA 0.188 nan 4.420 nan 0.000 0.286 189 P C -0.112 177.175 177.300 -0.020 0.000 1.293 189 P CA -0.679 62.399 63.100 -0.036 0.000 0.770 189 P CB 0.504 32.151 31.700 -0.087 0.000 1.206 190 E N -0.794 119.384 120.200 -0.036 0.000 2.436 190 E HA -0.017 4.335 4.350 0.004 0.000 0.262 190 E C 0.458 177.056 176.600 -0.004 0.000 1.063 190 E CA 0.090 56.477 56.400 -0.022 0.000 0.944 190 E CB -0.502 29.179 29.700 -0.032 0.000 0.950 190 E HN 0.290 nan 8.360 nan 0.000 0.444 191 T N 2.106 116.662 114.554 0.003 0.000 2.737 191 T HA -0.220 4.133 4.350 0.004 0.000 0.269 191 T C 1.819 176.531 174.700 0.021 0.000 1.040 191 T CA 1.891 64.001 62.100 0.017 0.000 1.142 191 T CB -0.334 68.541 68.868 0.012 0.000 0.861 191 T HN 0.658 nan 8.240 nan 0.000 0.456 192 A N 0.928 123.752 122.820 0.006 0.000 1.908 192 A HA -0.090 4.232 4.320 0.004 0.000 0.218 192 A C 2.599 180.194 177.584 0.019 0.000 1.181 192 A CA 1.659 53.699 52.037 0.005 0.000 0.627 192 A CB -1.001 17.993 19.000 -0.011 0.000 0.818 192 A HN 0.389 nan 8.150 nan 0.000 0.445 193 V N -0.512 119.409 119.914 0.012 0.000 2.283 193 V HA -0.208 3.915 4.120 0.004 0.000 0.243 193 V C 2.561 178.717 176.094 0.103 0.000 1.039 193 V CA 1.835 64.150 62.300 0.025 0.000 1.016 193 V CB -0.952 30.846 31.823 -0.042 0.000 0.650 193 V HN 0.361 nan 8.190 nan 0.000 0.449 194 V N -0.031 119.941 119.914 0.096 0.000 2.324 194 V HA -0.306 3.816 4.120 0.004 0.000 0.250 194 V C 2.667 178.879 176.094 0.197 0.000 1.060 194 V CA 2.577 64.973 62.300 0.161 0.000 1.042 194 V CB -0.852 31.040 31.823 0.115 0.000 0.650 194 V HN 0.607 nan 8.190 nan 0.000 0.450 195 S N -0.593 115.181 115.700 0.123 0.000 2.371 195 S HA -0.064 4.409 4.470 0.004 0.000 0.224 195 S C 2.120 176.773 174.600 0.088 0.000 1.029 195 S CA 1.273 59.529 58.200 0.095 0.000 0.978 195 S CB -0.249 62.980 63.200 0.050 0.000 0.833 195 S HN 0.605 nan 8.310 nan 0.000 0.466 196 A N 0.639 123.513 122.820 0.091 0.000 1.902 196 A HA 0.008 4.330 4.320 0.004 0.000 0.217 196 A C 1.954 179.622 177.584 0.139 0.000 1.181 196 A CA 1.536 53.617 52.037 0.073 0.000 0.623 196 A CB -1.052 17.981 19.000 0.056 0.000 0.818 196 A HN 0.668 nan 8.150 nan 0.000 0.443 197 F N 0.753 120.768 119.950 0.109 0.000 2.102 197 F HA -0.147 4.382 4.527 0.004 0.000 0.298 197 F C 2.175 178.037 175.800 0.105 0.000 1.105 197 F CA 2.155 60.262 58.000 0.178 0.000 1.239 197 F CB -0.317 38.836 39.000 0.254 0.000 0.991 197 F HN 0.409 nan 8.300 nan 0.000 0.474 198 E N -0.227 120.029 120.200 0.093 0.000 2.077 198 E HA -0.262 4.090 4.350 0.004 0.000 0.193 198 E C 2.175 178.711 176.600 -0.106 0.000 0.989 198 E CA 1.631 58.016 56.400 -0.024 0.000 0.800 198 E CB -0.194 29.583 29.700 0.129 0.000 0.746 198 E HN 0.605 nan 8.360 nan 0.000 0.452 199 Q N -0.169 119.591 119.800 -0.066 0.000 2.084 199 Q HA -0.151 4.191 4.340 0.004 0.000 0.202 199 Q C 2.404 178.303 176.000 -0.169 0.000 0.978 199 Q CA 1.372 57.123 55.803 -0.087 0.000 0.844 199 Q CB -0.208 28.485 28.738 -0.074 0.000 0.898 199 Q HN 0.178 nan 8.270 nan 0.000 0.426 200 S N 0.109 115.670 115.700 -0.232 0.000 2.365 200 S HA -0.159 4.313 4.470 0.004 0.000 0.225 200 S C 1.917 176.288 174.600 -0.381 0.000 1.039 200 S CA 1.071 59.060 58.200 -0.352 0.000 1.033 200 S CB -0.008 63.043 63.200 -0.248 0.000 0.887 200 S HN 0.254 nan 8.310 nan 0.000 0.447 201 M N 0.569 119.873 119.600 -0.493 0.000 2.159 201 M HA -0.034 4.449 4.480 0.004 0.000 0.263 201 M C 2.087 178.298 176.300 -0.148 0.000 1.063 201 M CA 1.319 56.262 55.300 -0.594 0.000 1.110 201 M CB -1.304 30.547 32.600 -1.249 0.000 1.374 201 M HN 0.378 nan 8.290 nan 0.000 0.411 202 I N -0.045 120.536 120.570 0.017 0.000 2.252 202 I HA -0.287 3.885 4.170 0.004 0.000 0.245 202 I C 2.273 178.513 176.117 0.205 0.000 1.102 202 I CA 0.953 62.381 61.300 0.214 0.000 1.385 202 I CB -0.336 37.743 38.000 0.133 0.000 1.064 202 I HN 0.195 nan 8.210 nan 0.000 0.414 203 L N -0.906 120.324 121.223 0.011 0.000 2.201 203 L HA -0.211 4.132 4.340 0.004 0.000 0.212 203 L C 2.140 179.057 176.870 0.078 0.000 1.105 203 L CA 1.059 55.881 54.840 -0.029 0.000 0.775 203 L CB -0.464 41.460 42.059 -0.225 0.000 0.913 203 L HN 0.259 nan 8.230 nan 0.000 0.440 204 Y N -0.441 119.842 120.300 -0.029 0.000 2.523 204 Y HA 0.136 4.688 4.550 0.003 0.000 0.279 204 Y C 2.371 178.332 175.900 0.102 0.000 1.139 204 Y CA -0.210 57.844 58.100 -0.076 0.000 1.296 204 Y CB -0.651 37.644 38.460 -0.274 0.000 1.045 204 Y HN 0.065 nan 8.280 nan 0.000 0.538 205 A N 0.049 123.050 122.820 0.302 0.000 1.917 205 A HA -0.147 4.175 4.320 0.004 0.000 0.219 205 A C 0.725 178.299 177.584 -0.016 0.000 1.182 205 A CA 2.053 54.168 52.037 0.129 0.000 0.633 205 A CB -0.258 18.773 19.000 0.053 0.000 0.819 205 A HN 0.305 nan 8.150 nan 0.000 0.448 206 E N -2.659 117.569 120.200 0.046 0.000 2.352 206 E HA 0.458 4.811 4.350 0.004 0.000 0.280 206 E C -0.988 175.860 176.600 0.413 0.000 0.930 206 E CA -0.590 55.836 56.400 0.043 0.000 0.765 206 E CB 0.718 30.155 29.700 -0.437 0.000 1.219 206 E HN 0.261 nan 8.360 nan 0.000 0.434 207 H N 3.211 122.445 119.070 0.273 0.000 3.345 207 H HA 0.322 4.880 4.556 0.004 0.000 0.215 207 H C 0.351 175.834 175.328 0.259 0.000 1.368 207 H CA 0.364 56.592 56.048 0.300 0.000 1.211 207 H CB 0.289 30.257 29.762 0.343 0.000 2.467 207 H HN 0.924 nan 8.280 nan 0.000 0.530 208 G N 0.978 109.918 108.800 0.234 0.000 2.564 208 G HA2 -0.355 3.607 3.960 0.004 0.000 0.273 208 G HA3 -0.355 3.607 3.960 0.004 0.000 0.273 208 G C -0.202 174.896 174.900 0.330 0.000 1.242 208 G CA 0.196 45.442 45.100 0.244 0.000 0.951 208 G HN 0.237 nan 8.290 nan 0.000 0.564 209 F N 3.142 123.070 119.950 -0.036 0.000 2.752 209 F HA 0.289 4.818 4.527 0.004 0.000 0.332 209 F C 1.347 177.136 175.800 -0.018 0.000 1.188 209 F CA -0.893 57.081 58.000 -0.043 0.000 1.296 209 F CB -1.299 37.664 39.000 -0.061 0.000 1.526 209 F HN 0.598 nan 8.300 nan 0.000 0.576 210 N N -0.323 118.505 118.700 0.213 0.000 2.326 210 N HA 0.257 5.000 4.740 0.004 0.000 0.239 210 N C 1.321 176.869 175.510 0.063 0.000 1.301 210 N CA 0.232 53.358 53.050 0.126 0.000 0.909 210 N CB 0.642 39.276 38.487 0.246 0.000 1.156 210 N HN 0.110 nan 8.380 nan 0.000 0.462 211 A N 0.104 122.838 122.820 -0.143 0.000 1.940 211 A HA -0.214 4.108 4.320 0.004 0.000 0.219 211 A C 2.232 179.869 177.584 0.088 0.000 1.176 211 A CA 2.035 54.045 52.037 -0.044 0.000 0.631 211 A CB -1.454 17.446 19.000 -0.166 0.000 0.814 211 A HN 0.837 nan 8.150 nan 0.000 0.446 212 S N -1.483 114.363 115.700 0.243 0.000 2.377 212 S HA -0.111 4.362 4.470 0.004 0.000 0.223 212 S C 1.880 176.461 174.600 -0.031 0.000 1.030 212 S CA 1.726 60.046 58.200 0.200 0.000 0.970 212 S CB -1.058 62.431 63.200 0.481 0.000 0.830 212 S HN 0.428 nan 8.310 nan 0.000 0.473 213 T N 1.690 116.373 114.554 0.214 0.000 2.746 213 T HA 0.015 4.367 4.350 0.004 0.000 0.267 213 T C 1.285 175.927 174.700 -0.098 0.000 1.039 213 T CA 1.466 63.606 62.100 0.068 0.000 1.142 213 T CB -0.563 68.331 68.868 0.044 0.000 0.866 213 T HN 0.436 nan 8.240 nan 0.000 0.444 214 F N 2.185 122.015 119.950 -0.199 0.000 2.146 214 F HA 0.065 4.594 4.527 0.004 0.000 0.298 214 F C 2.442 178.123 175.800 -0.198 0.000 1.096 214 F CA 0.671 58.526 58.000 -0.243 0.000 1.275 214 F CB -0.905 38.002 39.000 -0.155 0.000 1.008 214 F HN 0.139 nan 8.300 nan 0.000 0.480 215 A N 0.534 123.222 122.820 -0.219 0.000 1.892 215 A HA -0.196 4.126 4.320 0.004 0.000 0.218 215 A C 2.459 179.834 177.584 -0.347 0.000 1.188 215 A CA 2.326 54.185 52.037 -0.297 0.000 0.631 215 A CB -1.664 17.215 19.000 -0.201 0.000 0.822 215 A HN 0.500 nan 8.150 nan 0.000 0.447 216 A N -0.478 122.127 122.820 -0.359 0.000 1.978 216 A HA -0.186 4.136 4.320 0.004 0.000 0.220 216 A C 2.244 179.669 177.584 -0.266 0.000 1.170 216 A CA 1.633 53.469 52.037 -0.335 0.000 0.636 216 A CB -0.429 18.340 19.000 -0.386 0.000 0.810 216 A HN 0.611 nan 8.150 nan 0.000 0.448 217 R N -0.944 119.369 120.500 -0.312 0.000 2.127 217 R HA 0.032 4.374 4.340 0.004 0.000 0.217 217 R C 1.970 178.065 176.300 -0.341 0.000 1.074 217 R CA 1.056 56.983 56.100 -0.289 0.000 0.991 217 R CB -0.440 29.679 30.300 -0.302 0.000 0.895 217 R HN 0.377 nan 8.270 nan 0.000 0.450 218 V N 0.866 120.478 119.914 -0.503 0.000 2.295 218 V HA -0.230 3.892 4.120 0.004 0.000 0.246 218 V C 2.388 178.329 176.094 -0.255 0.000 1.049 218 V CA 1.669 63.712 62.300 -0.429 0.000 1.024 218 V CB -0.381 31.138 31.823 -0.507 0.000 0.648 218 V HN 0.089 nan 8.190 nan 0.000 0.447 219 V N 0.005 119.779 119.914 -0.234 0.000 2.287 219 V HA -0.312 3.810 4.120 0.004 0.000 0.248 219 V C 2.582 178.598 176.094 -0.130 0.000 1.053 219 V CA 2.748 64.951 62.300 -0.163 0.000 1.027 219 V CB -1.151 30.577 31.823 -0.158 0.000 0.646 219 V HN 0.623 nan 8.190 nan 0.000 0.447 220 T N 0.294 114.767 114.554 -0.136 0.000 2.803 220 T HA -0.180 4.172 4.350 0.004 0.000 0.269 220 T C 2.039 176.688 174.700 -0.085 0.000 1.052 220 T CA 1.735 63.777 62.100 -0.098 0.000 1.136 220 T CB -0.386 68.428 68.868 -0.089 0.000 0.864 220 T HN 0.736 nan 8.240 nan 0.000 0.467 221 S N 1.813 117.450 115.700 -0.106 0.000 2.469 221 S HA -0.129 4.344 4.470 0.004 0.000 0.238 221 S C 2.041 176.603 174.600 -0.064 0.000 0.998 221 S CA 1.494 59.645 58.200 -0.082 0.000 0.957 221 S CB -0.876 62.264 63.200 -0.101 0.000 0.764 221 S HN 0.679 nan 8.310 nan 0.000 0.514 222 T N -1.960 112.553 114.554 -0.069 0.000 3.129 222 T HA 0.253 4.606 4.350 0.004 0.000 0.251 222 T C 0.651 175.325 174.700 -0.042 0.000 1.117 222 T CA 0.354 62.423 62.100 -0.053 0.000 1.034 222 T CB -0.622 68.213 68.868 -0.056 0.000 0.968 222 T HN 0.535 nan 8.240 nan 0.000 0.526 223 Q N -0.117 119.657 119.800 -0.043 0.000 2.465 223 Q HA -0.159 4.183 4.340 0.004 0.000 0.248 223 Q C 0.240 176.220 176.000 -0.033 0.000 0.819 223 Q CA 0.563 56.346 55.803 -0.035 0.000 1.219 223 Q CB -2.213 26.509 28.738 -0.027 0.000 1.472 223 Q HN 0.608 nan 8.270 nan 0.000 0.630 224 S N 0.885 116.561 115.700 -0.040 0.000 2.608 224 S HA 0.124 4.597 4.470 0.004 0.000 0.261 224 S C 0.158 174.741 174.600 -0.028 0.000 1.314 224 S CA -0.175 58.005 58.200 -0.034 0.000 0.992 224 S CB 0.587 63.761 63.200 -0.044 0.000 0.935 224 S HN 0.337 nan 8.310 nan 0.000 0.564 225 D N 1.152 121.548 120.400 -0.008 0.000 2.354 225 D HA 0.059 4.702 4.640 0.004 0.000 0.247 225 D C 1.456 177.757 176.300 0.001 0.000 1.138 225 D CA -0.567 53.442 54.000 0.015 0.000 0.958 225 D CB 0.669 41.510 40.800 0.067 0.000 1.144 225 D HN 0.552 nan 8.370 nan 0.000 0.458 226 I N 0.290 120.845 120.570 -0.025 0.000 2.454 226 I HA -0.303 3.869 4.170 0.004 0.000 0.254 226 I C 1.457 177.499 176.117 -0.125 0.000 1.156 226 I CA 0.981 62.218 61.300 -0.104 0.000 1.433 226 I CB -0.045 37.849 38.000 -0.177 0.000 1.082 226 I HN 0.369 nan 8.210 nan 0.000 0.432 227 Y N 0.285 120.568 120.300 -0.028 0.000 2.263 227 Y HA -0.184 4.368 4.550 0.004 0.000 0.292 227 Y C 2.851 178.726 175.900 -0.043 0.000 1.130 227 Y CA 1.555 59.644 58.100 -0.020 0.000 1.179 227 Y CB -0.544 37.908 38.460 -0.014 0.000 0.998 227 Y HN 0.111 nan 8.280 nan 0.000 0.532 228 S N -0.190 115.571 115.700 0.101 0.000 2.382 228 S HA -0.221 4.252 4.470 0.004 0.000 0.228 228 S C 2.295 176.860 174.600 -0.059 0.000 1.027 228 S CA 1.032 59.239 58.200 0.011 0.000 0.991 228 S CB -0.576 62.618 63.200 -0.010 0.000 0.823 228 S HN 0.519 nan 8.310 nan 0.000 0.469 229 A N 1.002 123.772 122.820 -0.083 0.000 1.897 229 A HA 0.008 4.330 4.320 0.004 0.000 0.215 229 A C 2.323 179.765 177.584 -0.237 0.000 1.181 229 A CA 1.245 53.187 52.037 -0.159 0.000 0.620 229 A CB -0.781 18.133 19.000 -0.144 0.000 0.821 229 A HN 0.336 nan 8.150 nan 0.000 0.443 230 V N -0.016 119.795 119.914 -0.173 0.000 2.307 230 V HA -0.226 3.896 4.120 0.004 0.000 0.245 230 V C 2.746 178.703 176.094 -0.229 0.000 1.045 230 V CA 2.459 64.633 62.300 -0.210 0.000 1.024 230 V CB -1.355 30.459 31.823 -0.014 0.000 0.651 230 V HN 0.609 nan 8.190 nan 0.000 0.449 231 T N 0.527 115.024 114.554 -0.094 0.000 2.699 231 T HA -0.185 4.167 4.350 0.004 0.000 0.268 231 T C 1.913 176.527 174.700 -0.142 0.000 1.036 231 T CA 1.696 63.754 62.100 -0.070 0.000 1.147 231 T CB -0.753 68.110 68.868 -0.008 0.000 0.862 231 T HN 0.627 nan 8.240 nan 0.000 0.446 232 G N 0.966 109.657 108.800 -0.181 0.000 2.422 232 G HA2 -0.021 3.941 3.960 0.004 0.000 0.218 232 G HA3 -0.021 3.941 3.960 0.004 0.000 0.218 232 G C 1.818 176.538 174.900 -0.301 0.000 1.146 232 G CA 0.887 45.865 45.100 -0.203 0.000 0.769 232 G HN 0.603 nan 8.290 nan 0.000 0.547 233 A N 0.754 123.261 122.820 -0.522 0.000 1.898 233 A HA 0.093 4.415 4.320 0.004 0.000 0.216 233 A C 2.384 179.564 177.584 -0.674 0.000 1.181 233 A CA 1.189 52.696 52.037 -0.883 0.000 0.620 233 A CB -0.358 17.488 19.000 -1.923 0.000 0.819 233 A HN 0.351 nan 8.150 nan 0.000 0.442 234 I N -0.049 120.227 120.570 -0.489 0.000 2.208 234 I HA -0.245 3.928 4.170 0.004 0.000 0.245 234 I C 2.685 178.759 176.117 -0.071 0.000 1.097 234 I CA 1.167 62.419 61.300 -0.080 0.000 1.363 234 I CB -0.571 37.441 38.000 0.020 0.000 1.051 234 I HN 0.402 nan 8.210 nan 0.000 0.413 235 G N 0.401 109.136 108.800 -0.109 0.000 2.446 235 G HA2 -0.282 3.680 3.960 0.004 0.000 0.217 235 G HA3 -0.282 3.680 3.960 0.004 0.000 0.217 235 G C 1.832 176.697 174.900 -0.057 0.000 1.168 235 G CA 0.930 45.984 45.100 -0.077 0.000 0.771 235 G HN 0.511 nan 8.290 nan 0.000 0.551 236 A N 0.187 122.971 122.820 -0.060 0.000 1.897 236 A HA 0.148 4.470 4.320 0.004 0.000 0.215 236 A C 2.356 180.000 177.584 0.100 0.000 1.181 236 A CA 1.500 53.556 52.037 0.031 0.000 0.620 236 A CB -0.475 18.553 19.000 0.045 0.000 0.821 236 A HN 0.372 nan 8.150 nan 0.000 0.443 237 L N 0.232 121.466 121.223 0.018 0.000 2.127 237 L HA -0.184 4.158 4.340 0.004 0.000 0.211 237 L C 2.354 179.148 176.870 -0.127 0.000 1.089 237 L CA 2.438 57.160 54.840 -0.197 0.000 0.757 237 L CB -0.416 41.519 42.059 -0.208 0.000 0.899 237 L HN 0.508 nan 8.230 nan 0.000 0.434 238 K N -0.311 120.051 120.400 -0.063 0.000 2.152 238 K HA -0.078 4.244 4.320 0.004 0.000 0.206 238 K C 0.958 177.536 176.600 -0.038 0.000 1.048 238 K CA 0.780 57.019 56.287 -0.080 0.000 0.933 238 K CB -0.531 31.873 32.500 -0.159 0.000 0.721 238 K HN 0.429 nan 8.250 nan 0.000 0.447 239 G N 1.256 110.061 108.800 0.008 0.000 2.414 239 G HA2 -0.113 3.850 3.960 0.004 0.000 0.236 239 G HA3 -0.113 3.850 3.960 0.004 0.000 0.236 239 G C 0.476 175.436 174.900 0.100 0.000 1.293 239 G CA -0.244 44.888 45.100 0.052 0.000 0.869 239 G HN 0.536 nan 8.290 nan 0.000 0.556 240 R N 1.673 122.234 120.500 0.101 0.000 2.237 240 R HA 0.036 4.378 4.340 0.004 0.000 0.219 240 R C 1.279 177.665 176.300 0.143 0.000 1.080 240 R CA 0.665 56.843 56.100 0.131 0.000 0.995 240 R CB -0.207 30.169 30.300 0.126 0.000 0.875 240 R HN 0.489 nan 8.270 nan 0.000 0.462 241 L N 0.151 121.453 121.223 0.132 0.000 2.599 241 L HA 0.103 4.445 4.340 0.004 0.000 0.230 241 L C 1.278 178.259 176.870 0.184 0.000 1.141 241 L CA 0.216 55.133 54.840 0.127 0.000 0.877 241 L CB -0.417 41.692 42.059 0.084 0.000 1.009 241 L HN 0.324 nan 8.230 nan 0.000 0.447 242 H N -0.681 118.438 119.070 0.083 0.000 5.287 242 H HA 0.244 4.802 4.556 0.004 0.000 0.087 242 H C 1.646 177.061 175.328 0.145 0.000 1.311 242 H CA 0.574 56.678 56.048 0.093 0.000 0.349 242 H CB -0.265 29.535 29.762 0.062 0.000 1.660 242 H HN -0.167 nan 8.280 nan 0.000 0.106 243 G N -0.378 108.374 108.800 -0.080 0.000 2.598 243 G HA2 -0.019 3.943 3.960 0.004 0.000 0.215 243 G HA3 -0.019 3.943 3.960 0.004 0.000 0.215 243 G C 1.511 176.528 174.900 0.194 0.000 1.131 243 G CA 0.649 45.730 45.100 -0.032 0.000 0.785 243 G HN 0.594 nan 8.290 nan 0.000 0.539 244 G N 1.149 110.053 108.800 0.174 0.000 2.448 244 G HA2 0.054 4.016 3.960 0.004 0.000 0.219 244 G HA3 0.054 4.016 3.960 0.004 0.000 0.219 244 G C 1.981 177.026 174.900 0.241 0.000 1.127 244 G CA 1.280 46.507 45.100 0.211 0.000 0.766 244 G HN 0.534 nan 8.290 nan 0.000 0.552 245 A N 2.330 125.293 122.820 0.237 0.000 1.958 245 A HA -0.267 4.055 4.320 0.004 0.000 0.221 245 A C 2.251 179.980 177.584 0.243 0.000 1.178 245 A CA 2.424 54.599 52.037 0.230 0.000 0.642 245 A CB -0.672 18.457 19.000 0.215 0.000 0.816 245 A HN 0.572 nan 8.150 nan 0.000 0.453 246 N N 0.427 119.291 118.700 0.272 0.000 2.036 246 N HA -0.223 4.520 4.740 0.004 0.000 0.195 246 N C 1.447 177.215 175.510 0.429 0.000 1.037 246 N CA 1.914 55.150 53.050 0.310 0.000 0.855 246 N CB -0.873 37.787 38.487 0.288 0.000 1.033 246 N HN 0.675 nan 8.380 nan 0.000 0.423 247 E N 0.546 120.973 120.200 0.379 0.000 2.048 247 E HA -0.220 4.132 4.350 0.004 0.000 0.202 247 E C 2.015 178.617 176.600 0.003 0.000 1.021 247 E CA 1.758 58.199 56.400 0.067 0.000 0.825 247 E CB -0.390 29.356 29.700 0.077 0.000 0.756 247 E HN 0.542 nan 8.360 nan 0.000 0.454 248 A N 0.877 123.804 122.820 0.178 0.000 1.940 248 A HA -0.154 4.168 4.320 0.004 0.000 0.219 248 A C 2.509 180.217 177.584 0.206 0.000 1.176 248 A CA 1.325 53.507 52.037 0.242 0.000 0.631 248 A CB -0.690 18.461 19.000 0.252 0.000 0.814 248 A HN 0.144 nan 8.150 nan 0.000 0.446 249 V N -0.800 119.231 119.914 0.195 0.000 2.324 249 V HA -0.308 3.814 4.120 0.004 0.000 0.250 249 V C 2.558 178.693 176.094 0.068 0.000 1.060 249 V CA 2.496 64.912 62.300 0.193 0.000 1.042 249 V CB -0.585 31.360 31.823 0.203 0.000 0.650 249 V HN 0.673 nan 8.190 nan 0.000 0.450 250 M N -1.375 118.215 119.600 -0.017 0.000 2.288 250 M HA -0.017 4.465 4.480 0.004 0.000 0.266 250 M C 2.015 178.175 176.300 -0.233 0.000 1.072 250 M CA 1.540 56.720 55.300 -0.199 0.000 1.132 250 M CB -0.662 31.846 32.600 -0.153 0.000 1.386 250 M HN 0.364 nan 8.290 nan 0.000 0.432 251 H N 0.528 119.557 119.070 -0.068 0.000 2.293 251 H HA -0.120 4.439 4.556 0.004 0.000 0.300 251 H C 1.585 176.893 175.328 -0.034 0.000 1.082 251 H CA 1.984 58.006 56.048 -0.043 0.000 1.308 251 H CB -0.723 29.050 29.762 0.019 0.000 1.375 251 H HN 0.360 nan 8.280 nan 0.000 0.495 252 D N 0.351 120.837 120.400 0.144 0.000 2.158 252 D HA -0.153 4.489 4.640 0.004 0.000 0.197 252 D C 2.321 178.471 176.300 -0.249 0.000 0.995 252 D CA 0.765 54.766 54.000 0.001 0.000 0.846 252 D CB -0.298 40.576 40.800 0.124 0.000 0.941 252 D HN 0.344 nan 8.370 nan 0.000 0.456 253 M N -0.168 119.346 119.600 -0.143 0.000 2.175 253 M HA -0.063 4.420 4.480 0.004 0.000 0.264 253 M C 2.293 178.601 176.300 0.014 0.000 1.063 253 M CA 0.843 56.082 55.300 -0.102 0.000 1.119 253 M CB -0.126 32.413 32.600 -0.101 0.000 1.377 253 M HN -0.005 nan 8.290 nan 0.000 0.415 254 I N 0.006 120.545 120.570 -0.051 0.000 2.286 254 I HA -0.285 3.888 4.170 0.004 0.000 0.248 254 I C 2.362 178.513 176.117 0.057 0.000 1.115 254 I CA 1.238 62.573 61.300 0.059 0.000 1.392 254 I CB -0.337 37.658 38.000 -0.009 0.000 1.065 254 I HN 0.352 nan 8.210 nan 0.000 0.418 255 E N 1.216 121.414 120.200 -0.003 0.000 2.049 255 E HA -0.278 4.075 4.350 0.004 0.000 0.198 255 E C 2.145 178.698 176.600 -0.078 0.000 1.007 255 E CA 1.873 58.267 56.400 -0.010 0.000 0.809 255 E CB -0.030 29.685 29.700 0.024 0.000 0.749 255 E HN 0.298 nan 8.360 nan 0.000 0.450 256 I N -0.095 120.328 120.570 -0.246 0.000 2.091 256 I HA -0.244 3.928 4.170 0.004 0.000 0.239 256 I C 2.270 178.358 176.117 -0.048 0.000 1.061 256 I CA 1.983 63.164 61.300 -0.198 0.000 1.317 256 I CB -0.751 37.092 38.000 -0.263 0.000 1.031 256 I HN 0.523 nan 8.210 nan 0.000 0.401 257 G N -1.126 107.676 108.800 0.002 0.000 2.451 257 G HA2 -0.330 3.632 3.960 0.004 0.000 0.253 257 G HA3 -0.330 3.632 3.960 0.004 0.000 0.253 257 G C 0.458 175.298 174.900 -0.100 0.000 1.033 257 G CA 0.660 45.748 45.100 -0.018 0.000 0.633 257 G HN 0.467 nan 8.290 nan 0.000 0.537 258 D N -0.520 119.839 120.400 -0.068 0.000 2.970 258 D HA 0.416 5.059 4.640 0.004 0.000 0.230 258 D C -1.769 174.508 176.300 -0.037 0.000 1.276 258 D CA -1.355 52.604 54.000 -0.069 0.000 0.910 258 D CB 1.905 42.680 40.800 -0.041 0.000 1.590 258 D HN -0.061 nan 8.370 nan 0.000 0.551 259 P HA -0.160 nan 4.420 nan 0.000 0.217 259 P C 1.113 178.425 177.300 0.019 0.000 1.151 259 P CA 1.372 64.472 63.100 -0.000 0.000 0.849 259 P CB 0.212 31.910 31.700 -0.005 0.000 0.787 260 A N -0.393 122.433 122.820 0.011 0.000 1.978 260 A HA -0.222 4.100 4.320 0.004 0.000 0.220 260 A C 1.685 179.295 177.584 0.043 0.000 1.170 260 A CA 2.034 54.085 52.037 0.023 0.000 0.636 260 A CB -1.618 17.390 19.000 0.013 0.000 0.810 260 A HN 0.324 nan 8.150 nan 0.000 0.448 261 N N -0.426 118.303 118.700 0.049 0.000 2.322 261 N HA 0.367 5.110 4.740 0.004 0.000 0.194 261 N C 1.355 176.944 175.510 0.132 0.000 1.126 261 N CA 0.461 53.562 53.050 0.085 0.000 0.845 261 N CB 0.178 38.714 38.487 0.082 0.000 0.976 261 N HN 0.450 nan 8.380 nan 0.000 0.475 262 A N 1.644 124.527 122.820 0.104 0.000 1.855 262 A HA -0.127 4.195 4.320 0.004 0.000 0.215 262 A C 2.591 180.291 177.584 0.193 0.000 1.191 262 A CA 1.909 54.028 52.037 0.137 0.000 0.613 262 A CB -0.991 18.067 19.000 0.095 0.000 0.829 262 A HN 0.365 nan 8.150 nan 0.000 0.442 263 R N -1.218 119.359 120.500 0.128 0.000 2.097 263 R HA -0.159 4.184 4.340 0.004 0.000 0.236 263 R C 2.381 178.749 176.300 0.115 0.000 1.135 263 R CA 3.269 59.431 56.100 0.103 0.000 0.934 263 R CB -1.990 28.348 30.300 0.063 0.000 0.846 263 R HN 0.866 nan 8.270 nan 0.000 0.431 264 E N -0.589 119.680 120.200 0.115 0.000 2.085 264 E HA -0.235 4.118 4.350 0.004 0.000 0.194 264 E C 1.869 178.547 176.600 0.129 0.000 0.994 264 E CA 1.572 58.032 56.400 0.099 0.000 0.801 264 E CB -1.152 28.603 29.700 0.092 0.000 0.743 264 E HN 0.886 nan 8.360 nan 0.000 0.453 265 W N 0.059 121.371 121.300 0.019 0.000 2.325 265 W HA -0.128 4.533 4.660 0.002 0.000 0.299 265 W C 2.003 178.531 176.519 0.014 0.000 1.215 265 W CA 2.032 59.392 57.345 0.026 0.000 1.244 265 W CB -0.234 29.253 29.460 0.045 0.000 1.140 265 W HN 0.327 nan 8.180 nan 0.000 0.523 266 L N 1.745 123.033 121.223 0.108 0.000 2.313 266 L HA 0.092 4.434 4.340 0.004 0.000 0.214 266 L C 2.734 179.497 176.870 -0.179 0.000 1.119 266 L CA 2.326 57.105 54.840 -0.101 0.000 0.809 266 L CB -1.513 40.596 42.059 0.083 0.000 0.933 266 L HN 0.052 nan 8.230 nan 0.000 0.449 267 R N 0.133 120.568 120.500 -0.109 0.000 2.082 267 R HA -0.057 4.285 4.340 0.004 0.000 0.234 267 R C 2.294 178.504 176.300 -0.150 0.000 1.136 267 R CA 1.834 57.874 56.100 -0.101 0.000 0.935 267 R CB -1.976 28.291 30.300 -0.054 0.000 0.842 267 R HN 0.578 nan 8.270 nan 0.000 0.430 268 A N 0.295 123.003 122.820 -0.188 0.000 2.076 268 A HA -0.122 4.200 4.320 0.004 0.000 0.220 268 A C 2.280 179.719 177.584 -0.241 0.000 1.160 268 A CA 1.946 53.867 52.037 -0.194 0.000 0.653 268 A CB -0.309 18.577 19.000 -0.191 0.000 0.801 268 A HN 0.596 nan 8.150 nan 0.000 0.455 269 K N -0.869 119.322 120.400 -0.348 0.000 2.211 269 K HA 0.238 4.560 4.320 0.004 0.000 0.201 269 K C 1.662 178.135 176.600 -0.213 0.000 1.052 269 K CA 0.377 56.457 56.287 -0.345 0.000 0.973 269 K CB -0.115 32.033 32.500 -0.586 0.000 0.766 269 K HN 0.445 nan 8.250 nan 0.000 0.466 270 L N 0.173 121.283 121.223 -0.188 0.000 2.131 270 L HA -0.005 4.337 4.340 0.004 0.000 0.206 270 L C 2.442 179.253 176.870 -0.097 0.000 1.087 270 L CA 0.981 55.744 54.840 -0.128 0.000 0.767 270 L CB -0.458 41.530 42.059 -0.119 0.000 0.917 270 L HN 0.170 nan 8.230 nan 0.000 0.441 271 A N 0.849 123.609 122.820 -0.099 0.000 1.927 271 A HA -0.313 4.010 4.320 0.004 0.000 0.220 271 A C 2.603 180.146 177.584 -0.068 0.000 1.185 271 A CA 2.562 54.554 52.037 -0.076 0.000 0.639 271 A CB -0.923 18.032 19.000 -0.075 0.000 0.820 271 A HN 0.420 nan 8.150 nan 0.000 0.451 272 R N -1.514 118.937 120.500 -0.082 0.000 2.339 272 R HA 0.336 4.678 4.340 0.004 0.000 0.199 272 R C 1.541 177.810 176.300 -0.052 0.000 1.018 272 R CA 2.188 58.249 56.100 -0.065 0.000 1.036 272 R CB -2.161 28.094 30.300 -0.075 0.000 0.899 272 R HN 1.804 nan 8.270 nan 0.000 0.473 273 K N -0.860 119.506 120.400 -0.056 0.000 3.311 273 K HA -0.065 4.257 4.320 0.004 0.000 0.270 273 K C 0.097 176.677 176.600 -0.033 0.000 0.927 273 K CA 1.817 58.079 56.287 -0.043 0.000 0.706 273 K CB -2.821 29.660 32.500 -0.032 0.000 1.418 273 K HN 1.774 nan 8.250 nan 0.000 0.459 274 E N -0.229 119.947 120.200 -0.040 0.000 2.214 274 E HA 0.753 5.105 4.350 0.004 0.000 0.274 274 E C 0.423 177.018 176.600 -0.009 0.000 0.977 274 E CA -0.102 56.286 56.400 -0.020 0.000 0.827 274 E CB 0.759 30.445 29.700 -0.023 0.000 1.130 274 E HN 1.745 nan 8.360 nan 0.000 0.394 275 K N 1.430 121.842 120.400 0.019 0.000 2.447 275 K HA 0.466 4.788 4.320 0.004 0.000 0.281 275 K C -0.121 176.519 176.600 0.066 0.000 1.031 275 K CA -0.151 56.160 56.287 0.040 0.000 1.019 275 K CB -0.179 32.355 32.500 0.056 0.000 0.918 275 K HN 0.506 nan 8.250 nan 0.000 0.476 276 I N 2.557 123.170 120.570 0.071 0.000 2.440 276 I HA 0.271 4.444 4.170 0.004 0.000 0.294 276 I C 0.627 176.881 176.117 0.228 0.000 0.995 276 I CA -0.605 60.771 61.300 0.126 0.000 1.306 276 I CB 1.752 39.777 38.000 0.041 0.000 1.407 276 I HN 0.620 nan 8.210 nan 0.000 0.501 277 M N 4.618 124.396 119.600 0.297 0.000 2.146 277 M HA 0.330 4.812 4.480 0.004 0.000 0.357 277 M C 0.839 177.336 176.300 0.329 0.000 1.261 277 M CA -0.168 55.307 55.300 0.292 0.000 1.106 277 M CB 0.243 33.008 32.600 0.276 0.000 1.612 277 M HN 0.859 nan 8.290 nan 0.000 0.470 278 G N 3.458 112.391 108.800 0.222 0.000 2.203 278 G HA2 -0.218 3.744 3.960 0.004 0.000 0.231 278 G HA3 -0.218 3.744 3.960 0.004 0.000 0.231 278 G C -0.771 173.953 174.900 -0.294 0.000 1.058 278 G CA -0.528 44.611 45.100 0.065 0.000 0.781 278 G HN 0.581 nan 8.290 nan 0.000 0.496 279 F N -0.238 119.722 119.950 0.017 0.000 2.574 279 F HA 0.611 5.140 4.527 0.004 0.000 0.313 279 F C 0.908 176.732 175.800 0.039 0.000 1.130 279 F CA 0.293 58.277 58.000 -0.027 0.000 0.936 279 F CB 1.954 40.898 39.000 -0.093 0.000 1.219 279 F HN 1.030 nan 8.300 nan 0.000 0.445 280 G N 2.215 111.154 108.800 0.232 0.000 2.749 280 G HA2 -0.089 3.873 3.960 0.004 0.000 0.242 280 G HA3 -0.089 3.873 3.960 0.004 0.000 0.242 280 G C -1.346 173.721 174.900 0.277 0.000 1.364 280 G CA -0.391 44.848 45.100 0.231 0.000 0.888 280 G HN 0.984 nan 8.290 nan 0.000 0.566 281 H N -1.129 118.030 119.070 0.147 0.000 3.037 281 H HA 0.374 4.932 4.556 0.004 0.000 0.336 281 H C 1.219 176.599 175.328 0.086 0.000 1.323 281 H CA -0.064 56.076 56.048 0.154 0.000 1.159 281 H CB 1.761 31.674 29.762 0.253 0.000 1.882 281 H HN 0.591 nan 8.280 nan 0.000 0.535 282 R N 1.484 122.065 120.500 0.135 0.000 2.115 282 R HA -0.023 4.319 4.340 0.004 0.000 0.230 282 R C 0.670 177.058 176.300 0.147 0.000 1.111 282 R CA 2.019 58.188 56.100 0.115 0.000 0.976 282 R CB -0.366 29.964 30.300 0.049 0.000 0.870 282 R HN 0.312 nan 8.270 nan 0.000 0.445 283 V N -1.025 119.053 119.914 0.273 0.000 2.695 283 V HA 0.106 4.228 4.120 0.004 0.000 0.230 283 V C 0.173 176.221 176.094 -0.076 0.000 1.110 283 V CA 0.202 62.485 62.300 -0.028 0.000 1.159 283 V CB -0.484 31.179 31.823 -0.267 0.000 0.875 283 V HN 0.053 nan 8.190 nan 0.000 0.502 284 Y N 1.191 121.467 120.300 -0.041 0.000 2.721 284 Y HA 0.315 4.867 4.550 0.004 0.000 0.329 284 Y C 1.376 177.261 175.900 -0.025 0.000 1.211 284 Y CA 0.859 58.926 58.100 -0.056 0.000 1.512 284 Y CB -0.008 38.394 38.460 -0.098 0.000 1.249 284 Y HN 0.228 nan 8.280 nan 0.000 0.549 285 R N 1.440 121.933 120.500 -0.012 0.000 2.287 285 R HA 0.090 4.432 4.340 0.004 0.000 0.197 285 R C 0.738 176.895 176.300 -0.238 0.000 0.900 285 R CA 0.757 56.735 56.100 -0.204 0.000 1.052 285 R CB -0.442 29.599 30.300 -0.431 0.000 1.117 285 R HN 0.788 nan 8.270 nan 0.000 0.568 286 H N -0.283 118.856 119.070 0.114 0.000 2.505 286 H HA 0.440 4.998 4.556 0.004 0.000 0.286 286 H C 0.426 175.778 175.328 0.040 0.000 1.072 286 H CA 0.283 56.374 56.048 0.070 0.000 1.141 286 H CB 0.541 30.338 29.762 0.059 0.000 1.550 286 H HN 0.690 nan 8.280 nan 0.000 0.547 287 G N 0.832 109.688 108.800 0.093 0.000 2.428 287 G HA2 -0.160 3.802 3.960 0.004 0.000 0.681 287 G HA3 -0.160 3.802 3.960 0.004 0.000 0.681 287 G C -1.643 173.094 174.900 -0.272 0.000 1.340 287 G CA -0.924 44.160 45.100 -0.027 0.000 0.915 287 G HN 0.158 nan 8.290 nan 0.000 0.645 288 D N 0.337 120.491 120.400 -0.411 0.000 2.280 288 D HA 0.490 5.132 4.640 0.004 0.000 0.243 288 D C 1.851 177.787 176.300 -0.607 0.000 1.129 288 D CA 0.268 53.724 54.000 -0.906 0.000 0.848 288 D CB 1.457 41.978 40.800 -0.464 0.000 1.107 288 D HN 0.466 nan 8.370 nan 0.000 0.471 289 S N 4.123 119.411 115.700 -0.686 0.000 2.402 289 S HA -0.160 4.312 4.470 0.004 0.000 0.229 289 S C 1.605 176.101 174.600 -0.175 0.000 1.021 289 S CA 0.619 58.665 58.200 -0.256 0.000 0.974 289 S CB -0.061 63.086 63.200 -0.089 0.000 0.800 289 S HN 0.549 nan 8.310 nan 0.000 0.484 290 R N 0.797 121.184 120.500 -0.187 0.000 2.235 290 R HA 0.152 4.494 4.340 0.004 0.000 0.213 290 R C 2.000 178.211 176.300 -0.148 0.000 1.059 290 R CA 0.683 56.699 56.100 -0.140 0.000 0.997 290 R CB -0.651 29.579 30.300 -0.117 0.000 0.884 290 R HN 0.277 nan 8.270 nan 0.000 0.462 291 V N 1.896 121.721 119.914 -0.149 0.000 2.255 291 V HA -0.170 3.953 4.120 0.004 0.000 0.247 291 V C -0.825 175.225 176.094 -0.073 0.000 1.051 291 V CA 1.901 64.142 62.300 -0.100 0.000 1.018 291 V CB -0.968 30.816 31.823 -0.064 0.000 0.641 291 V HN 0.213 nan 8.190 nan 0.000 0.445 292 P HA -0.105 nan 4.420 nan 0.000 0.216 292 P C 1.756 179.014 177.300 -0.070 0.000 1.150 292 P CA 1.604 64.677 63.100 -0.046 0.000 0.837 292 P CB -0.224 31.453 31.700 -0.039 0.000 0.786 293 T N -0.763 113.739 114.554 -0.086 0.000 2.652 293 T HA -0.189 4.164 4.350 0.004 0.000 0.267 293 T C 1.751 176.379 174.700 -0.120 0.000 1.039 293 T CA 1.609 63.652 62.100 -0.096 0.000 1.153 293 T CB -0.709 68.097 68.868 -0.103 0.000 0.863 293 T HN 0.038 nan 8.240 nan 0.000 0.428 294 M N 1.587 121.097 119.600 -0.150 0.000 2.254 294 M HA 0.091 4.573 4.480 0.004 0.000 0.265 294 M C 2.389 178.570 176.300 -0.198 0.000 1.066 294 M CA 1.466 56.651 55.300 -0.192 0.000 1.123 294 M CB -0.661 31.788 32.600 -0.251 0.000 1.388 294 M HN 0.229 nan 8.290 nan 0.000 0.425 295 K N 0.249 120.543 120.400 -0.176 0.000 2.097 295 K HA -0.110 4.212 4.320 0.004 0.000 0.206 295 K C 2.068 178.537 176.600 -0.218 0.000 1.049 295 K CA 1.975 58.114 56.287 -0.248 0.000 0.933 295 K CB -0.974 31.440 32.500 -0.143 0.000 0.717 295 K HN 0.608 nan 8.250 nan 0.000 0.442 296 R N -0.483 119.933 120.500 -0.140 0.000 2.073 296 R HA 0.073 4.415 4.340 0.004 0.000 0.229 296 R C 2.838 179.074 176.300 -0.107 0.000 1.120 296 R CA 1.035 57.070 56.100 -0.109 0.000 0.967 296 R CB -0.431 29.824 30.300 -0.075 0.000 0.862 296 R HN 0.478 nan 8.270 nan 0.000 0.436 297 A N 1.667 124.420 122.820 -0.112 0.000 1.908 297 A HA -0.186 4.137 4.320 0.004 0.000 0.218 297 A C 2.112 179.635 177.584 -0.102 0.000 1.181 297 A CA 1.224 53.206 52.037 -0.093 0.000 0.627 297 A CB -0.540 18.403 19.000 -0.094 0.000 0.818 297 A HN 0.253 nan 8.150 nan 0.000 0.445 298 L N 0.275 121.403 121.223 -0.158 0.000 2.012 298 L HA -0.205 4.137 4.340 0.004 0.000 0.210 298 L C 2.112 178.900 176.870 -0.137 0.000 1.073 298 L CA 2.696 57.432 54.840 -0.175 0.000 0.748 298 L CB -0.919 40.961 42.059 -0.299 0.000 0.891 298 L HN 0.551 nan 8.230 nan 0.000 0.431 299 E N -0.672 119.437 120.200 -0.152 0.000 2.077 299 E HA -0.227 4.125 4.350 0.004 0.000 0.193 299 E C 2.247 178.806 176.600 -0.067 0.000 0.989 299 E CA 1.400 57.735 56.400 -0.108 0.000 0.800 299 E CB -0.170 29.466 29.700 -0.107 0.000 0.746 299 E HN 0.518 nan 8.360 nan 0.000 0.452 300 R N 0.380 120.843 120.500 -0.062 0.000 2.081 300 R HA -0.107 4.235 4.340 0.004 0.000 0.235 300 R C 2.442 178.721 176.300 -0.034 0.000 1.131 300 R CA 1.193 57.267 56.100 -0.042 0.000 0.960 300 R CB -0.396 29.882 30.300 -0.036 0.000 0.856 300 R HN 0.067 nan 8.270 nan 0.000 0.436 301 V N 0.401 120.293 119.914 -0.036 0.000 2.358 301 V HA -0.140 3.982 4.120 0.004 0.000 0.246 301 V C 2.453 178.537 176.094 -0.016 0.000 1.047 301 V CA 2.065 64.349 62.300 -0.027 0.000 1.035 301 V CB -0.970 30.840 31.823 -0.022 0.000 0.658 301 V HN 0.541 nan 8.190 nan 0.000 0.452 302 G N 0.201 108.994 108.800 -0.011 0.000 2.469 302 G HA2 -0.349 3.614 3.960 0.004 0.000 0.220 302 G HA3 -0.349 3.614 3.960 0.004 0.000 0.220 302 G C 1.763 176.664 174.900 0.003 0.000 1.136 302 G CA 1.871 46.980 45.100 0.016 0.000 0.759 302 G HN 0.580 nan 8.290 nan 0.000 0.562 303 T N -2.270 112.275 114.554 -0.015 0.000 3.067 303 T HA 0.148 4.500 4.350 0.004 0.000 0.261 303 T C 2.017 176.705 174.700 -0.020 0.000 1.110 303 T CA 1.111 63.201 62.100 -0.018 0.000 1.113 303 T CB 0.245 69.099 68.868 -0.022 0.000 0.917 303 T HN 0.008 nan 8.240 nan 0.000 0.499 304 V N 0.705 120.606 119.914 -0.022 0.000 3.471 304 V HA 0.355 4.477 4.120 0.004 0.000 0.258 304 V C 1.677 177.750 176.094 -0.035 0.000 1.192 304 V CA 0.430 62.712 62.300 -0.030 0.000 1.116 304 V CB -0.176 31.627 31.823 -0.034 0.000 0.792 304 V HN 0.307 nan 8.190 nan 0.000 0.459 305 R N 0.250 120.737 120.500 -0.022 0.000 2.700 305 R HA 0.222 4.564 4.340 0.004 0.000 0.399 305 R C 0.104 176.416 176.300 0.020 0.000 1.115 305 R CA -0.022 56.067 56.100 -0.019 0.000 1.058 305 R CB -0.235 30.047 30.300 -0.031 0.000 1.389 305 R HN 0.351 nan 8.270 nan 0.000 0.582 306 D N 0.383 120.788 120.400 0.008 0.000 2.708 306 D HA -0.151 4.492 4.640 0.004 0.000 0.236 306 D C 0.531 176.848 176.300 0.028 0.000 1.146 306 D CA 1.273 55.277 54.000 0.007 0.000 0.662 306 D CB -1.042 39.759 40.800 0.001 0.000 1.059 306 D HN 0.525 nan 8.370 nan 0.000 0.428 307 G N 0.038 108.869 108.800 0.053 0.000 3.707 307 G HA2 0.112 4.074 3.960 0.004 0.000 0.286 307 G HA3 0.112 4.074 3.960 0.004 0.000 0.286 307 G C 1.020 175.927 174.900 0.011 0.000 1.112 307 G CA 0.327 45.499 45.100 0.121 0.000 0.861 307 G HN 0.224 nan 8.290 nan 0.000 0.534 308 Q N 1.113 120.877 119.800 -0.060 0.000 2.061 308 Q HA -0.091 4.251 4.340 0.004 0.000 0.204 308 Q C 2.460 178.377 176.000 -0.138 0.000 0.984 308 Q CA 1.491 57.249 55.803 -0.075 0.000 0.846 308 Q CB -0.314 28.381 28.738 -0.071 0.000 0.902 308 Q HN 0.488 nan 8.270 nan 0.000 0.421 309 R N -0.975 119.348 120.500 -0.295 0.000 2.134 309 R HA -0.217 4.125 4.340 0.004 0.000 0.248 309 R C 1.979 178.037 176.300 -0.403 0.000 1.143 309 R CA 2.224 58.042 56.100 -0.471 0.000 0.957 309 R CB -0.586 29.212 30.300 -0.837 0.000 0.867 309 R HN 0.465 nan 8.270 nan 0.000 0.441 310 W N 0.269 121.557 121.300 -0.020 0.000 2.436 310 W HA 0.006 4.668 4.660 0.003 0.000 0.284 310 W C 2.048 178.556 176.519 -0.018 0.000 1.225 310 W CA -0.086 57.237 57.345 -0.036 0.000 1.271 310 W CB -0.253 29.174 29.460 -0.054 0.000 1.114 310 W HN 0.065 nan 8.180 nan 0.000 0.559 311 L N 0.254 121.558 121.223 0.136 0.000 2.027 311 L HA -0.207 4.135 4.340 0.004 0.000 0.206 311 L C 2.064 179.010 176.870 0.126 0.000 1.074 311 L CA 1.250 56.139 54.840 0.081 0.000 0.745 311 L CB -0.864 41.202 42.059 0.011 0.000 0.898 311 L HN -0.081 nan 8.230 nan 0.000 0.433 312 D N 0.458 120.894 120.400 0.060 0.000 2.123 312 D HA -0.174 4.468 4.640 0.004 0.000 0.196 312 D C 2.193 178.550 176.300 0.095 0.000 0.992 312 D CA 1.403 55.435 54.000 0.054 0.000 0.833 312 D CB -0.162 40.631 40.800 -0.012 0.000 0.954 312 D HN 0.329 nan 8.370 nan 0.000 0.455 313 I N -0.324 120.308 120.570 0.103 0.000 2.546 313 I HA -0.233 3.940 4.170 0.004 0.000 0.255 313 I C 2.151 178.401 176.117 0.222 0.000 1.163 313 I CA 0.526 61.907 61.300 0.136 0.000 1.457 313 I CB -0.162 37.918 38.000 0.134 0.000 1.092 313 I HN -0.022 nan 8.210 nan 0.000 0.434 314 Y N 1.484 121.845 120.300 0.101 0.000 2.133 314 Y HA -0.324 4.228 4.550 0.004 0.000 0.287 314 Y C 2.779 178.815 175.900 0.227 0.000 1.134 314 Y CA 2.047 60.222 58.100 0.125 0.000 1.133 314 Y CB -0.219 38.222 38.460 -0.032 0.000 0.987 314 Y HN 0.113 nan 8.280 nan 0.000 0.502 315 Q N -0.622 119.377 119.800 0.331 0.000 2.084 315 Q HA -0.161 4.181 4.340 0.004 0.000 0.202 315 Q C 2.067 178.152 176.000 0.142 0.000 0.978 315 Q CA 2.169 58.108 55.803 0.228 0.000 0.844 315 Q CB -0.148 28.697 28.738 0.179 0.000 0.898 315 Q HN 0.436 nan 8.270 nan 0.000 0.426 316 V N 0.627 120.618 119.914 0.129 0.000 2.323 316 V HA -0.202 3.920 4.120 0.004 0.000 0.244 316 V C 2.105 178.259 176.094 0.100 0.000 1.041 316 V CA 1.241 63.599 62.300 0.097 0.000 1.025 316 V CB -0.417 31.455 31.823 0.081 0.000 0.656 316 V HN 0.395 nan 8.190 nan 0.000 0.451 317 L N 0.518 121.824 121.223 0.139 0.000 2.465 317 L HA 0.140 4.482 4.340 0.004 0.000 0.224 317 L C 2.220 179.148 176.870 0.097 0.000 1.145 317 L CA 1.558 56.486 54.840 0.147 0.000 0.834 317 L CB -0.755 41.453 42.059 0.248 0.000 0.944 317 L HN 0.205 nan 8.230 nan 0.000 0.451 318 A N -0.299 122.575 122.820 0.090 0.000 1.841 318 A HA -0.066 4.256 4.320 0.004 0.000 0.214 318 A C 2.485 180.086 177.584 0.029 0.000 1.195 318 A CA 1.589 53.656 52.037 0.051 0.000 0.611 318 A CB -1.159 17.866 19.000 0.041 0.000 0.835 318 A HN 0.486 nan 8.150 nan 0.000 0.443 319 A N -0.685 122.154 122.820 0.031 0.000 1.873 319 A HA -0.072 4.250 4.320 0.004 0.000 0.218 319 A C 2.219 179.791 177.584 -0.020 0.000 1.193 319 A CA 3.105 55.151 52.037 0.014 0.000 0.629 319 A CB -1.413 17.602 19.000 0.024 0.000 0.826 319 A HN 0.871 nan 8.150 nan 0.000 0.447 320 E N -0.966 119.220 120.200 -0.024 0.000 2.130 320 E HA -0.235 4.117 4.350 0.004 0.000 0.196 320 E C 1.914 178.444 176.600 -0.115 0.000 0.998 320 E CA 1.860 58.232 56.400 -0.047 0.000 0.806 320 E CB -0.676 29.014 29.700 -0.016 0.000 0.738 320 E HN 0.603 nan 8.360 nan 0.000 0.459 321 M N -0.630 118.841 119.600 -0.214 0.000 2.349 321 M HA 0.160 4.642 4.480 0.004 0.000 0.266 321 M C 2.716 178.888 176.300 -0.214 0.000 1.076 321 M CA 1.088 56.176 55.300 -0.353 0.000 1.126 321 M CB -0.409 31.662 32.600 -0.882 0.000 1.392 321 M HN 0.515 nan 8.290 nan 0.000 0.440 322 A N 0.408 123.159 122.820 -0.116 0.000 1.835 322 A HA -0.158 4.164 4.320 0.004 0.000 0.215 322 A C 2.276 179.834 177.584 -0.044 0.000 1.199 322 A CA 2.333 54.342 52.037 -0.047 0.000 0.615 322 A CB -1.037 17.959 19.000 -0.008 0.000 0.838 322 A HN 0.478 nan 8.150 nan 0.000 0.444 323 S N 0.297 115.973 115.700 -0.040 0.000 2.389 323 S HA -0.233 4.239 4.470 0.004 0.000 0.231 323 S C 2.182 176.756 174.600 -0.043 0.000 1.052 323 S CA 1.734 59.915 58.200 -0.032 0.000 1.053 323 S CB -0.642 62.542 63.200 -0.028 0.000 0.886 323 S HN 0.870 nan 8.310 nan 0.000 0.456 324 A N 0.936 123.716 122.820 -0.068 0.000 1.872 324 A HA -0.013 4.309 4.320 0.004 0.000 0.214 324 A C 2.327 179.872 177.584 -0.066 0.000 1.187 324 A CA 1.927 53.920 52.037 -0.074 0.000 0.614 324 A CB -0.607 18.330 19.000 -0.106 0.000 0.826 324 A HN 0.639 nan 8.150 nan 0.000 0.442 325 T N -6.642 107.868 114.554 -0.073 0.000 2.993 325 T HA 0.430 4.782 4.350 0.004 0.000 0.260 325 T C 1.320 176.004 174.700 -0.027 0.000 0.939 325 T CA 1.063 63.132 62.100 -0.052 0.000 0.886 325 T CB 0.267 69.097 68.868 -0.064 0.000 1.209 325 T HN 1.796 nan 8.240 nan 0.000 0.518 326 G N 1.939 110.724 108.800 -0.026 0.000 2.153 326 G HA2 -0.220 3.743 3.960 0.004 0.000 0.252 326 G HA3 -0.220 3.743 3.960 0.004 0.000 0.252 326 G C -0.018 174.896 174.900 0.023 0.000 0.994 326 G CA 0.285 45.387 45.100 0.004 0.000 0.698 326 G HN 0.694 nan 8.290 nan 0.000 0.521 327 I N 0.608 121.186 120.570 0.014 0.000 2.342 327 I HA 0.429 4.601 4.170 0.004 0.000 0.291 327 I C 0.905 177.107 176.117 0.143 0.000 1.010 327 I CA -0.756 60.584 61.300 0.066 0.000 1.308 327 I CB 1.033 39.065 38.000 0.054 0.000 1.400 327 I HN -0.003 nan 8.210 nan 0.000 0.488 328 L N 8.269 129.597 121.223 0.176 0.000 2.416 328 L HA 0.441 4.783 4.340 0.004 0.000 0.262 328 L C -2.179 174.807 176.870 0.194 0.000 1.093 328 L CA -1.630 53.322 54.840 0.187 0.000 0.801 328 L CB 0.500 42.615 42.059 0.093 0.000 1.191 328 L HN 0.336 nan 8.230 nan 0.000 0.459 329 P HA 0.074 nan 4.420 nan 0.000 0.268 329 P C -1.410 175.756 177.300 -0.223 0.000 1.204 329 P CA -0.260 62.538 63.100 -0.502 0.000 0.768 329 P CB 0.330 31.811 31.700 -0.365 0.000 0.842 330 N N 3.103 121.663 118.700 -0.233 0.000 2.604 330 N HA 0.128 4.870 4.740 0.004 0.000 0.297 330 N C 0.645 176.136 175.510 -0.033 0.000 1.266 330 N CA -0.641 52.380 53.050 -0.048 0.000 0.961 330 N CB -0.270 38.276 38.487 0.098 0.000 1.166 330 N HN 0.102 nan 8.380 nan 0.000 0.601 331 L N 0.052 121.264 121.223 -0.018 0.000 2.131 331 L HA -0.049 4.293 4.340 0.004 0.000 0.210 331 L C 1.119 177.928 176.870 -0.101 0.000 1.092 331 L CA 1.861 56.645 54.840 -0.093 0.000 0.759 331 L CB -1.003 40.977 42.059 -0.132 0.000 0.903 331 L HN 0.523 nan 8.230 nan 0.000 0.435 332 D N -1.202 119.198 120.400 0.000 0.000 2.264 332 D HA -0.208 4.434 4.640 0.004 0.000 0.208 332 D C 1.923 178.252 176.300 0.048 0.000 0.966 332 D CA 0.938 54.956 54.000 0.030 0.000 0.864 332 D CB -0.064 40.810 40.800 0.123 0.000 0.933 332 D HN 0.389 nan 8.370 nan 0.000 0.499 333 F N 1.907 121.781 119.950 -0.128 0.000 2.128 333 F HA -0.038 4.491 4.527 0.003 0.000 0.295 333 F C -0.896 174.934 175.800 0.050 0.000 1.100 333 F CA 0.594 58.528 58.000 -0.109 0.000 1.260 333 F CB -0.871 37.923 39.000 -0.344 0.000 1.009 333 F HN -0.025 nan 8.300 nan 0.000 0.476 334 P HA 0.024 nan 4.420 nan 0.000 0.239 334 P C 1.379 178.493 177.300 -0.310 0.000 1.188 334 P CA 1.190 64.173 63.100 -0.195 0.000 0.794 334 P CB -0.077 31.508 31.700 -0.192 0.000 0.937 335 T N -0.165 114.176 114.554 -0.355 0.000 2.777 335 T HA -0.059 4.293 4.350 0.004 0.000 0.266 335 T C 2.082 176.420 174.700 -0.602 0.000 1.040 335 T CA 1.827 63.567 62.100 -0.600 0.000 1.141 335 T CB -1.126 67.293 68.868 -0.750 0.000 0.868 335 T HN 0.137 nan 8.240 nan 0.000 0.444 336 G N 2.960 111.556 108.800 -0.342 0.000 2.672 336 G HA2 -0.230 3.732 3.960 0.004 0.000 0.218 336 G HA3 -0.230 3.732 3.960 0.004 0.000 0.218 336 G C -0.482 174.351 174.900 -0.113 0.000 1.238 336 G CA 1.107 46.128 45.100 -0.132 0.000 0.791 336 G HN 0.417 nan 8.290 nan 0.000 0.606 337 P HA 0.006 nan 4.420 nan 0.000 0.220 337 P C 1.913 179.156 177.300 -0.094 0.000 1.148 337 P CA 1.829 64.799 63.100 -0.217 0.000 0.803 337 P CB -0.157 31.405 31.700 -0.231 0.000 0.782 338 A N -0.569 122.164 122.820 -0.145 0.000 1.873 338 A HA -0.205 4.117 4.320 0.004 0.000 0.215 338 A C 2.249 179.890 177.584 0.095 0.000 1.186 338 A CA 1.228 53.223 52.037 -0.070 0.000 0.616 338 A CB -1.812 17.095 19.000 -0.155 0.000 0.823 338 A HN 0.027 nan 8.150 nan 0.000 0.442 339 Y N -1.637 118.577 120.300 -0.143 0.000 2.145 339 Y HA -0.221 4.331 4.550 0.004 0.000 0.286 339 Y C 2.325 178.271 175.900 0.077 0.000 1.145 339 Y CA 0.788 58.839 58.100 -0.082 0.000 1.148 339 Y CB -1.455 36.550 38.460 -0.757 0.000 0.981 339 Y HN 0.522 nan 8.280 nan 0.000 0.507 340 Y N 0.246 120.671 120.300 0.209 0.000 2.097 340 Y HA -0.271 4.281 4.550 0.004 0.000 0.282 340 Y C 2.327 178.229 175.900 0.003 0.000 1.152 340 Y CA 1.785 59.999 58.100 0.191 0.000 1.136 340 Y CB -0.682 37.764 38.460 -0.023 0.000 0.975 340 Y HN 0.013 nan 8.280 nan 0.000 0.498 341 L N -0.658 120.615 121.223 0.084 0.000 2.141 341 L HA -0.259 4.083 4.340 0.004 0.000 0.209 341 L C 2.393 179.173 176.870 -0.150 0.000 1.094 341 L CA 1.336 56.173 54.840 -0.006 0.000 0.763 341 L CB -0.453 41.648 42.059 0.070 0.000 0.908 341 L HN 0.322 nan 8.230 nan 0.000 0.437 342 M N -1.005 118.486 119.600 -0.181 0.000 2.358 342 M HA -0.051 4.432 4.480 0.004 0.000 0.264 342 M C 1.495 177.401 176.300 -0.657 0.000 1.064 342 M CA 1.428 56.489 55.300 -0.399 0.000 1.093 342 M CB -0.198 32.130 32.600 -0.452 0.000 1.401 342 M HN 0.449 nan 8.290 nan 0.000 0.440 343 G N -0.662 107.833 108.800 -0.509 0.000 2.168 343 G HA2 -0.183 3.779 3.960 0.004 0.000 0.197 343 G HA3 -0.183 3.779 3.960 0.004 0.000 0.197 343 G C -0.168 174.700 174.900 -0.054 0.000 0.997 343 G CA -0.805 44.024 45.100 -0.452 0.000 0.658 343 G HN 0.248 nan 8.290 nan 0.000 0.513 344 F N 2.227 122.309 119.950 0.219 0.000 2.471 344 F HA 0.398 4.927 4.527 0.003 0.000 0.353 344 F C 1.000 176.950 175.800 0.250 0.000 1.113 344 F CA -1.465 56.697 58.000 0.270 0.000 1.262 344 F CB 0.550 39.719 39.000 0.282 0.000 1.146 344 F HN 0.061 nan 8.300 nan 0.000 0.578 345 D N 2.603 123.211 120.400 0.346 0.000 2.414 345 D HA 0.024 4.667 4.640 0.004 0.000 0.242 345 D C 1.429 177.738 176.300 0.015 0.000 1.129 345 D CA 0.036 54.120 54.000 0.140 0.000 0.885 345 D CB 0.836 41.678 40.800 0.071 0.000 1.198 345 D HN 0.500 nan 8.370 nan 0.000 0.437 346 I N 2.836 123.234 120.570 -0.286 0.000 2.226 346 I HA -0.281 3.891 4.170 0.004 0.000 0.245 346 I C 2.416 178.093 176.117 -0.734 0.000 1.100 346 I CA 1.145 61.820 61.300 -1.042 0.000 1.374 346 I CB -0.189 37.353 38.000 -0.763 0.000 1.057 346 I HN 0.462 nan 8.210 nan 0.000 0.413 347 A N -0.441 122.210 122.820 -0.282 0.000 2.178 347 A HA -0.124 4.198 4.320 0.004 0.000 0.218 347 A C 2.285 179.834 177.584 -0.057 0.000 1.157 347 A CA 1.546 53.485 52.037 -0.163 0.000 0.689 347 A CB -0.449 18.463 19.000 -0.145 0.000 0.787 347 A HN 0.375 nan 8.150 nan 0.000 0.465 348 S N -0.662 115.055 115.700 0.027 0.000 2.593 348 S HA 0.124 4.596 4.470 0.004 0.000 0.217 348 S C 1.140 175.924 174.600 0.306 0.000 0.966 348 S CA -0.129 58.157 58.200 0.143 0.000 0.914 348 S CB -0.375 62.901 63.200 0.127 0.000 0.776 348 S HN 0.531 nan 8.310 nan 0.000 0.523 349 F N 2.670 122.698 119.950 0.129 0.000 2.075 349 F HA -0.092 4.437 4.527 0.004 0.000 0.297 349 F C 2.717 178.656 175.800 0.232 0.000 1.113 349 F CA 0.932 59.076 58.000 0.239 0.000 1.218 349 F CB -1.756 37.429 39.000 0.309 0.000 0.984 349 F HN 0.160 nan 8.300 nan 0.000 0.472 350 T N 0.525 115.322 114.554 0.406 0.000 2.833 350 T HA -0.093 4.259 4.350 0.004 0.000 0.269 350 T C -0.598 174.222 174.700 0.199 0.000 1.054 350 T CA 1.141 63.422 62.100 0.302 0.000 1.135 350 T CB -1.305 67.710 68.868 0.244 0.000 0.869 350 T HN 0.116 nan 8.240 nan 0.000 0.466 351 P HA 0.053 nan 4.420 nan 0.000 0.217 351 P C 1.386 178.710 177.300 0.039 0.000 1.150 351 P CA 0.803 63.964 63.100 0.101 0.000 0.832 351 P CB -0.175 31.582 31.700 0.094 0.000 0.787 352 I N -2.189 118.394 120.570 0.023 0.000 2.315 352 I HA -0.227 3.945 4.170 0.004 0.000 0.248 352 I C 2.216 178.354 176.117 0.036 0.000 1.117 352 I CA 0.974 62.214 61.300 -0.099 0.000 1.404 352 I CB -0.594 37.229 38.000 -0.295 0.000 1.071 352 I HN -0.120 nan 8.210 nan 0.000 0.419 353 F N 1.569 121.464 119.950 -0.093 0.000 2.091 353 F HA -0.237 4.293 4.527 0.004 0.000 0.299 353 F C 2.411 178.015 175.800 -0.326 0.000 1.103 353 F CA 1.538 59.338 58.000 -0.334 0.000 1.228 353 F CB -0.840 37.888 39.000 -0.454 0.000 0.984 353 F HN -0.154 nan 8.300 nan 0.000 0.477 354 V N 0.608 120.492 119.914 -0.051 0.000 2.287 354 V HA -0.396 3.726 4.120 0.004 0.000 0.248 354 V C 2.589 178.621 176.094 -0.104 0.000 1.053 354 V CA 2.348 64.557 62.300 -0.152 0.000 1.027 354 V CB -0.766 31.078 31.823 0.035 0.000 0.646 354 V HN 0.323 nan 8.190 nan 0.000 0.447 355 M N -0.149 119.424 119.600 -0.045 0.000 2.144 355 M HA -0.220 4.262 4.480 0.004 0.000 0.260 355 M C 2.423 178.725 176.300 0.004 0.000 1.067 355 M CA 2.315 57.608 55.300 -0.012 0.000 1.095 355 M CB -0.474 32.048 32.600 -0.131 0.000 1.365 355 M HN 0.453 nan 8.290 nan 0.000 0.406 356 S N -0.200 115.459 115.700 -0.068 0.000 2.356 356 S HA -0.075 4.397 4.470 0.004 0.000 0.219 356 S C 1.911 176.524 174.600 0.022 0.000 1.036 356 S CA 0.879 59.061 58.200 -0.030 0.000 0.965 356 S CB -0.067 63.119 63.200 -0.022 0.000 0.864 356 S HN 0.318 nan 8.310 nan 0.000 0.471 357 R N 0.937 121.330 120.500 -0.178 0.000 2.280 357 R HA 0.197 4.539 4.340 0.004 0.000 0.207 357 R C 1.741 177.639 176.300 -0.670 0.000 1.043 357 R CA 0.660 56.463 56.100 -0.496 0.000 1.006 357 R CB -1.146 28.636 30.300 -0.864 0.000 0.885 357 R HN 0.513 nan 8.270 nan 0.000 0.467 358 I N 0.630 120.994 120.570 -0.343 0.000 2.335 358 I HA -0.270 3.902 4.170 0.004 0.000 0.251 358 I C 1.731 177.966 176.117 0.197 0.000 1.129 358 I CA 2.090 63.417 61.300 0.044 0.000 1.402 358 I CB -0.507 37.610 38.000 0.194 0.000 1.069 358 I HN 0.451 nan 8.210 nan 0.000 0.424 359 T N -2.272 112.316 114.554 0.057 0.000 2.701 359 T HA -0.046 4.306 4.350 0.004 0.000 0.263 359 T C 2.118 176.835 174.700 0.029 0.000 1.040 359 T CA 1.002 63.053 62.100 -0.081 0.000 1.147 359 T CB -1.656 66.902 68.868 -0.517 0.000 0.865 359 T HN 0.364 nan 8.240 nan 0.000 0.426 360 G N 0.428 109.210 108.800 -0.030 0.000 2.459 360 G HA2 -0.160 3.802 3.960 0.004 0.000 0.217 360 G HA3 -0.160 3.802 3.960 0.004 0.000 0.217 360 G C 1.406 176.546 174.900 0.400 0.000 1.183 360 G CA 0.791 45.964 45.100 0.121 0.000 0.776 360 G HN 0.478 nan 8.290 nan 0.000 0.552 361 W N 1.733 123.152 121.300 0.199 0.000 2.302 361 W HA -0.177 4.485 4.660 0.003 0.000 0.320 361 W C 3.105 179.734 176.519 0.183 0.000 1.241 361 W CA 2.554 59.994 57.345 0.159 0.000 1.264 361 W CB -1.539 27.971 29.460 0.083 0.000 1.154 361 W HN 0.397 nan 8.180 nan 0.000 0.483 362 T N -2.191 112.642 114.554 0.464 0.000 2.951 362 T HA 0.110 4.462 4.350 0.004 0.000 0.268 362 T C 1.951 176.820 174.700 0.283 0.000 1.073 362 T CA 1.525 63.815 62.100 0.317 0.000 1.134 362 T CB -0.687 68.352 68.868 0.286 0.000 0.884 362 T HN 0.038 nan 8.240 nan 0.000 0.479 363 A N 1.725 124.771 122.820 0.378 0.000 1.902 363 A HA -0.163 4.159 4.320 0.004 0.000 0.217 363 A C 2.360 179.995 177.584 0.085 0.000 1.181 363 A CA 1.487 53.664 52.037 0.233 0.000 0.623 363 A CB -1.033 18.044 19.000 0.128 0.000 0.818 363 A HN 0.673 nan 8.150 nan 0.000 0.443 364 H N -0.721 118.448 119.070 0.166 0.000 2.389 364 H HA -0.010 4.548 4.556 0.004 0.000 0.299 364 H C 2.158 177.517 175.328 0.052 0.000 1.081 364 H CA 1.662 57.781 56.048 0.118 0.000 1.345 364 H CB -0.145 29.693 29.762 0.127 0.000 1.393 364 H HN 0.479 nan 8.280 nan 0.000 0.520 365 I N 0.626 121.294 120.570 0.163 0.000 2.226 365 I HA -0.301 3.871 4.170 0.004 0.000 0.245 365 I C 2.635 178.764 176.117 0.021 0.000 1.100 365 I CA 1.178 62.509 61.300 0.051 0.000 1.374 365 I CB -0.179 37.833 38.000 0.019 0.000 1.057 365 I HN 0.177 nan 8.210 nan 0.000 0.413 366 M N -0.461 119.152 119.600 0.022 0.000 2.175 366 M HA -0.214 4.269 4.480 0.004 0.000 0.264 366 M C 2.262 178.563 176.300 0.002 0.000 1.063 366 M CA 1.626 56.920 55.300 -0.010 0.000 1.119 366 M CB -0.447 32.134 32.600 -0.033 0.000 1.377 366 M HN 0.232 nan 8.290 nan 0.000 0.415 367 E N 0.260 120.472 120.200 0.020 0.000 2.072 367 E HA -0.253 4.100 4.350 0.004 0.000 0.190 367 E C 2.019 178.643 176.600 0.040 0.000 0.982 367 E CA 1.130 57.546 56.400 0.027 0.000 0.803 367 E CB 0.108 29.822 29.700 0.024 0.000 0.755 367 E HN 0.303 nan 8.360 nan 0.000 0.453 368 Q N 0.543 120.369 119.800 0.045 0.000 2.096 368 Q HA -0.165 4.178 4.340 0.004 0.000 0.204 368 Q C 1.781 177.785 176.000 0.005 0.000 0.982 368 Q CA 2.156 57.974 55.803 0.024 0.000 0.850 368 Q CB -0.383 28.349 28.738 -0.009 0.000 0.901 368 Q HN 0.303 nan 8.270 nan 0.000 0.422 369 A N -0.792 122.025 122.820 -0.005 0.000 1.968 369 A HA -0.105 4.217 4.320 0.004 0.000 0.217 369 A C 2.165 179.744 177.584 -0.009 0.000 1.169 369 A CA 1.796 53.824 52.037 -0.015 0.000 0.638 369 A CB -0.835 18.150 19.000 -0.025 0.000 0.812 369 A HN 0.606 nan 8.150 nan 0.000 0.446 370 T N -3.579 110.973 114.554 -0.003 0.000 3.067 370 T HA 0.465 4.817 4.350 0.004 0.000 0.261 370 T C 0.661 175.365 174.700 0.007 0.000 1.110 370 T CA 0.768 62.867 62.100 -0.001 0.000 1.113 370 T CB 0.042 68.908 68.868 -0.004 0.000 0.917 370 T HN 0.790 nan 8.240 nan 0.000 0.499 371 A N 1.268 124.097 122.820 0.016 0.000 3.082 371 A HA 0.648 4.971 4.320 0.004 0.000 0.328 371 A C -0.473 177.127 177.584 0.026 0.000 1.089 371 A CA -0.809 51.243 52.037 0.024 0.000 0.802 371 A CB -0.073 18.948 19.000 0.036 0.000 1.138 371 A HN 0.321 nan 8.150 nan 0.000 0.474 372 N N 0.866 119.575 118.700 0.014 0.000 2.487 372 N HA 0.787 5.529 4.740 0.004 0.000 0.292 372 N C -0.477 175.040 175.510 0.010 0.000 1.108 372 N CA 0.344 53.399 53.050 0.008 0.000 0.956 372 N CB 1.466 39.950 38.487 -0.006 0.000 1.176 372 N HN 0.721 nan 8.380 nan 0.000 0.484 373 A N 2.206 125.031 122.820 0.009 0.000 2.517 373 A HA 0.427 4.749 4.320 0.004 0.000 0.297 373 A C -1.283 176.298 177.584 -0.004 0.000 1.050 373 A CA -0.729 51.313 52.037 0.008 0.000 0.694 373 A CB 0.736 19.748 19.000 0.022 0.000 1.277 373 A HN 0.725 nan 8.150 nan 0.000 0.400 374 L N 2.462 123.678 121.223 -0.011 0.000 2.640 374 L HA 0.128 4.470 4.340 0.004 0.000 0.280 374 L C -0.275 176.585 176.870 -0.016 0.000 1.229 374 L CA 0.906 55.733 54.840 -0.022 0.000 0.919 374 L CB -0.233 41.815 42.059 -0.018 0.000 1.168 374 L HN 0.488 nan 8.230 nan 0.000 0.496 375 I N 6.815 127.361 120.570 -0.040 0.000 2.291 375 I HA 0.324 4.497 4.170 0.004 0.000 0.292 375 I C 0.260 176.365 176.117 -0.021 0.000 1.064 375 I CA -0.146 61.138 61.300 -0.027 0.000 1.269 375 I CB 0.045 37.992 38.000 -0.088 0.000 1.418 375 I HN 0.511 nan 8.210 nan 0.000 0.485 376 R N 8.226 128.732 120.500 0.010 0.000 2.985 376 R HA 0.385 4.727 4.340 0.004 0.000 0.259 376 R C -2.576 173.739 176.300 0.025 0.000 1.815 376 R CA -1.211 54.894 56.100 0.008 0.000 1.278 376 R CB 1.003 31.302 30.300 -0.001 0.000 1.403 376 R HN 0.434 nan 8.270 nan 0.000 0.534 377 P HA 0.408 nan 4.420 nan 0.000 0.282 377 P C -0.197 177.123 177.300 0.033 0.000 1.287 377 P CA -0.606 62.521 63.100 0.044 0.000 0.792 377 P CB 1.337 33.073 31.700 0.060 0.000 1.163 378 L N -0.291 120.953 121.223 0.034 0.000 2.331 378 L HA 0.493 4.836 4.340 0.004 0.000 0.268 378 L C 0.671 177.563 176.870 0.037 0.000 1.015 378 L CA -0.660 54.199 54.840 0.031 0.000 0.807 378 L CB 1.640 43.716 42.059 0.027 0.000 1.293 378 L HN 0.583 nan 8.230 nan 0.000 0.451 379 S N -0.131 115.595 115.700 0.042 0.000 2.599 379 S HA 0.864 5.337 4.470 0.004 0.000 0.294 379 S C -0.687 173.954 174.600 0.068 0.000 1.094 379 S CA -0.798 57.435 58.200 0.055 0.000 0.931 379 S CB 2.027 65.267 63.200 0.066 0.000 1.093 379 S HN 0.704 nan 8.310 nan 0.000 0.488 380 A N 0.990 123.854 122.820 0.072 0.000 2.306 380 A HA 0.711 5.033 4.320 0.004 0.000 0.330 380 A C -1.349 176.318 177.584 0.139 0.000 1.146 380 A CA -0.630 51.461 52.037 0.089 0.000 0.827 380 A CB 0.531 19.563 19.000 0.053 0.000 1.178 380 A HN 0.924 nan 8.150 nan 0.000 0.490 381 Y N 1.142 121.446 120.300 0.006 0.000 2.341 381 Y HA 0.422 4.974 4.550 0.004 0.000 0.337 381 Y C 0.690 176.591 175.900 0.002 0.000 1.014 381 Y CA -0.808 57.297 58.100 0.007 0.000 1.111 381 Y CB 1.744 40.210 38.460 0.010 0.000 1.194 381 Y HN 0.867 nan 8.280 nan 0.000 0.462 382 C N 3.014 121.946 119.300 -0.613 0.000 3.365 382 C HA 0.757 5.219 4.460 0.004 0.000 0.266 382 C C 0.878 175.472 174.990 -0.659 0.000 1.631 382 C CA 0.057 58.785 59.018 -0.484 0.000 1.789 382 C CB -0.969 26.628 27.740 -0.239 0.000 3.088 382 C HN 0.964 nan 8.230 nan 0.000 0.547 383 G N -0.123 107.868 108.800 -1.348 0.000 2.574 383 G HA2 0.403 4.365 3.960 0.004 0.000 0.248 383 G HA3 0.403 4.365 3.960 0.004 0.000 0.248 383 G C -0.598 174.115 174.900 -0.312 0.000 1.422 383 G CA -0.401 44.268 45.100 -0.719 0.000 1.051 383 G HN 0.618 nan 8.290 nan 0.000 0.560 384 H N 1.160 120.244 119.070 0.024 0.000 2.848 384 H HA 0.060 4.618 4.556 0.004 0.000 0.341 384 H C 0.598 176.071 175.328 0.242 0.000 1.060 384 H CA 0.451 56.563 56.048 0.106 0.000 1.444 384 H CB 0.711 30.531 29.762 0.096 0.000 1.446 384 H HN 0.590 nan 8.280 nan 0.000 0.583 385 E N 2.575 122.931 120.200 0.260 0.000 2.425 385 E HA -0.013 4.339 4.350 0.004 0.000 0.258 385 E C 0.021 176.721 176.600 0.167 0.000 1.151 385 E CA -0.616 55.912 56.400 0.213 0.000 0.958 385 E CB 0.736 30.512 29.700 0.126 0.000 0.968 385 E HN 0.539 nan 8.360 nan 0.000 0.451 386 Q N 1.229 121.087 119.800 0.096 0.000 2.286 386 Q HA -0.042 4.300 4.340 0.004 0.000 0.290 386 Q C -0.599 175.431 176.000 0.050 0.000 1.049 386 Q CA 0.336 56.171 55.803 0.052 0.000 0.923 386 Q CB 0.412 29.161 28.738 0.017 0.000 1.183 386 Q HN 0.544 nan 8.270 nan 0.000 0.383 387 R N 1.019 121.540 120.500 0.035 0.000 2.808 387 R HA 0.637 4.979 4.340 0.004 0.000 0.272 387 R C -0.847 175.457 176.300 0.006 0.000 0.995 387 R CA -0.979 55.135 56.100 0.025 0.000 0.917 387 R CB 0.865 31.182 30.300 0.027 0.000 1.217 387 R HN 0.364 nan 8.270 nan 0.000 0.471 388 V N -0.087 119.829 119.914 0.004 0.000 2.785 388 V HA 0.391 4.513 4.120 0.004 0.000 0.300 388 V C 0.104 176.193 176.094 -0.008 0.000 1.062 388 V CA -1.142 61.157 62.300 -0.002 0.000 1.029 388 V CB 1.065 32.888 31.823 -0.000 0.000 1.024 388 V HN 0.634 nan 8.190 nan 0.000 0.477 389 L N 5.604 126.821 121.223 -0.011 0.000 2.462 389 L HA 0.448 4.791 4.340 0.004 0.000 0.272 389 L C -1.405 175.459 176.870 -0.010 0.000 1.166 389 L CA -0.423 54.409 54.840 -0.014 0.000 0.880 389 L CB -0.364 41.687 42.059 -0.013 0.000 1.142 389 L HN 0.783 nan 8.230 nan 0.000 0.473 390 P HA 0.000 nan 4.420 nan 0.000 0.216 390 P CA 0.000 63.095 63.100 -0.008 0.000 0.800 390 P CB 0.000 31.694 31.700 -0.010 0.000 0.726