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 1asz_1_A DATA FIRST_RESID 68 DATA SEQUENCE EDTAKDNYGK LPLIQSRDSD RTGQKRVKFV DLDEAKDSDK EVLFRARVHN DATA SEQUENCE TRQQGATLAF LTLRQQASLI QGLVKANKEG TISKNMVKWA GSLNLESIVL DATA SEQUENCE VRGIVKKVDE PIKSATVQNL EIHITKIYTI SETPEALPIL LEDASRSEAE DATA SEQUENCE AEAAGLPVVN LDTRLDYRVI DLRTVTNQAI FRIQAGVCEL FREYLATKKF DATA SEQUENCE TEVHTPKLLG APSEGGSSVF EVTYFKGKAY LAQSPQFNKQ QLIVADFERV DATA SEQUENCE YEIGPVFRAE NSNTHRHMTE FTGLDMEMAF EEHYHEVLDT LSELFVFIFS DATA SEQUENCE ELPKRFAHEI ELVRKQYPVE EFKLPKDGKM VRLTYKEGIE MLRAAGKEIG DATA SEQUENCE DFEDLSTENE KFLGKLVRDK YDTDFYILDK FPLEIRPFYT MPDPANPKYS DATA SEQUENCE NSYDFFMRGE EILSGAQRIH DHALLQERMK AHGLSPEDPG LKDYCDGFSY DATA SEQUENCE GCPPHAGGGI GLERVVMFYL DLKNIRRASL FPRDPKRLRP 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 68 E HA 0.000 nan 4.350 nan 0.000 0.291 68 E C 0.000 176.624 176.600 0.040 0.000 1.382 68 E CA 0.000 56.426 56.400 0.044 0.000 0.976 68 E CB 0.000 29.735 29.700 0.058 0.000 0.812 69 D N 0.562 121.002 120.400 0.067 0.000 2.313 69 D HA 0.128 4.768 4.640 -0.001 0.000 0.247 69 D C 0.150 176.470 176.300 0.033 0.000 1.094 69 D CA -0.116 53.918 54.000 0.056 0.000 0.925 69 D CB 1.012 41.862 40.800 0.083 0.000 1.188 69 D HN 0.288 nan 8.370 nan 0.000 0.430 70 T N -1.639 112.927 114.554 0.021 0.000 3.843 70 T HA 0.499 4.848 4.350 -0.001 0.000 0.227 70 T C 0.507 175.212 174.700 0.009 0.000 1.043 70 T CA -0.449 61.654 62.100 0.005 0.000 1.012 70 T CB -0.387 68.482 68.868 0.002 0.000 1.279 70 T HN 0.605 nan 8.240 nan 0.000 0.730 71 A N 1.876 124.706 122.820 0.017 0.000 2.446 71 A HA 0.221 4.540 4.320 -0.001 0.000 0.218 71 A C 1.147 178.741 177.584 0.015 0.000 1.200 71 A CA -0.649 51.403 52.037 0.025 0.000 1.259 71 A CB 0.005 19.035 19.000 0.050 0.000 1.136 71 A HN 0.498 nan 8.150 nan 0.000 0.450 72 K N 0.098 120.448 120.400 -0.083 0.000 2.743 72 K HA 0.058 4.378 4.320 -0.001 0.000 0.219 72 K C -0.896 175.489 176.600 -0.357 0.000 1.003 72 K CA 0.493 56.553 56.287 -0.378 0.000 1.156 72 K CB -0.183 32.080 32.500 -0.394 0.000 0.932 72 K HN 0.140 nan 8.250 nan 0.000 0.490 73 D N 0.561 120.871 120.400 -0.149 0.000 2.462 73 D HA 0.089 4.728 4.640 -0.001 0.000 0.221 73 D C 0.242 176.583 176.300 0.069 0.000 1.173 73 D CA -0.103 53.862 54.000 -0.058 0.000 0.831 73 D CB 0.303 41.078 40.800 -0.041 0.000 1.001 73 D HN 0.306 nan 8.370 nan 0.000 0.499 74 N N -0.193 118.528 118.700 0.035 0.000 2.159 74 N HA 0.048 4.787 4.740 -0.001 0.000 0.217 74 N C -1.004 174.400 175.510 -0.176 0.000 1.223 74 N CA -0.043 53.037 53.050 0.049 0.000 0.896 74 N CB 1.601 40.121 38.487 0.054 0.000 1.064 74 N HN 0.158 nan 8.380 nan 0.000 0.518 75 Y N -1.929 118.169 120.300 -0.336 0.000 2.521 75 Y HA 0.632 5.182 4.550 -0.001 0.000 0.328 75 Y C -0.598 174.974 175.900 -0.547 0.000 1.151 75 Y CA -0.802 56.854 58.100 -0.739 0.000 1.054 75 Y CB 0.860 38.853 38.460 -0.779 0.000 1.338 75 Y HN -0.072 nan 8.280 nan 0.000 0.453 76 G N 2.354 110.892 108.800 -0.436 0.000 2.324 76 G HA2 0.314 4.273 3.960 -0.001 0.000 0.293 76 G HA3 0.314 4.273 3.960 -0.001 0.000 0.293 76 G C -2.268 172.784 174.900 0.253 0.000 1.297 76 G CA -1.015 43.948 45.100 -0.227 0.000 0.853 76 G HN 0.821 nan 8.290 nan 0.000 0.535 77 K N -0.430 120.078 120.400 0.179 0.000 2.098 77 K HA 0.749 5.068 4.320 -0.001 0.000 0.257 77 K C -0.380 176.282 176.600 0.103 0.000 0.999 77 K CA -0.694 55.716 56.287 0.204 0.000 0.924 77 K CB 0.805 33.400 32.500 0.159 0.000 1.028 77 K HN 0.391 nan 8.250 nan 0.000 0.466 78 L N 3.563 124.840 121.223 0.090 0.000 2.330 78 L HA 0.479 4.819 4.340 -0.001 0.000 0.271 78 L C -1.925 174.950 176.870 0.008 0.000 1.013 78 L CA -2.377 52.473 54.840 0.017 0.000 0.816 78 L CB 1.713 43.781 42.059 0.016 0.000 1.287 78 L HN 0.743 nan 8.230 nan 0.000 0.435 79 P HA 0.024 nan 4.420 nan 0.000 0.267 79 P C -0.271 177.026 177.300 -0.005 0.000 1.205 79 P CA -0.380 62.710 63.100 -0.016 0.000 0.765 79 P CB 0.817 32.498 31.700 -0.033 0.000 0.828 80 L N 4.457 125.681 121.223 0.003 0.000 2.841 80 L HA -0.079 4.261 4.340 -0.001 0.000 0.282 80 L C 0.417 177.288 176.870 0.002 0.000 1.130 80 L CA 0.250 55.095 54.840 0.007 0.000 0.996 80 L CB -0.521 41.542 42.059 0.007 0.000 1.364 80 L HN 0.278 nan 8.230 nan 0.000 0.466 81 I N 6.180 126.753 120.570 0.006 0.000 2.792 81 I HA -0.143 4.027 4.170 -0.001 0.000 0.284 81 I C 1.120 177.238 176.117 0.002 0.000 1.166 81 I CA 0.801 62.102 61.300 0.002 0.000 1.375 81 I CB 0.033 38.038 38.000 0.008 0.000 1.421 81 I HN 0.804 nan 8.210 nan 0.000 0.544 82 Q N 3.074 122.873 119.800 -0.002 0.000 2.164 82 Q HA 0.111 4.451 4.340 -0.001 0.000 0.226 82 Q C 0.552 176.550 176.000 -0.004 0.000 0.813 82 Q CA 0.026 55.828 55.803 -0.002 0.000 0.978 82 Q CB 0.683 29.419 28.738 -0.004 0.000 1.149 82 Q HN 0.841 nan 8.270 nan 0.000 0.489 83 S N 0.410 116.107 115.700 -0.004 0.000 3.091 83 S HA -0.181 4.288 4.470 -0.001 0.000 0.275 83 S C -0.003 174.593 174.600 -0.007 0.000 1.306 83 S CA 0.824 59.022 58.200 -0.004 0.000 1.083 83 S CB -1.315 61.883 63.200 -0.002 0.000 1.313 83 S HN 0.672 nan 8.310 nan 0.000 0.673 84 R N 2.169 122.663 120.500 -0.009 0.000 2.501 84 R HA 0.063 4.402 4.340 -0.001 0.000 0.319 84 R C 0.545 176.839 176.300 -0.011 0.000 0.913 84 R CA 0.769 56.862 56.100 -0.011 0.000 1.104 84 R CB -0.177 30.115 30.300 -0.014 0.000 0.901 84 R HN 0.295 nan 8.270 nan 0.000 0.407 85 D N 2.878 123.273 120.400 -0.009 0.000 2.322 85 D HA -0.160 4.479 4.640 -0.001 0.000 0.210 85 D C 0.414 176.707 176.300 -0.010 0.000 0.983 85 D CA 1.470 55.465 54.000 -0.008 0.000 0.902 85 D CB -0.011 40.785 40.800 -0.007 0.000 0.905 85 D HN 0.650 nan 8.370 nan 0.000 0.483 86 S N 0.653 116.344 115.700 -0.013 0.000 2.660 86 S HA -0.029 4.441 4.470 -0.001 0.000 0.223 86 S C 0.781 175.368 174.600 -0.021 0.000 0.963 86 S CA 0.292 58.482 58.200 -0.017 0.000 0.932 86 S CB 0.256 63.444 63.200 -0.020 0.000 0.775 86 S HN 0.199 nan 8.310 nan 0.000 0.531 87 D N 0.834 121.223 120.400 -0.018 0.000 2.514 87 D HA 0.086 4.725 4.640 -0.001 0.000 0.249 87 D C 0.516 176.807 176.300 -0.014 0.000 1.036 87 D CA 0.093 54.081 54.000 -0.020 0.000 0.911 87 D CB 0.006 40.794 40.800 -0.020 0.000 1.145 87 D HN -0.004 nan 8.370 nan 0.000 0.495 88 R N 2.139 122.634 120.500 -0.009 0.000 2.998 88 R HA -0.014 4.326 4.340 -0.001 0.000 0.274 88 R C 0.961 177.259 176.300 -0.004 0.000 1.393 88 R CA 0.307 56.405 56.100 -0.004 0.000 0.983 88 R CB -1.159 29.139 30.300 -0.002 0.000 1.111 88 R HN 0.281 nan 8.270 nan 0.000 0.514 89 T N -2.429 112.122 114.554 -0.004 0.000 3.067 89 T HA 0.038 4.387 4.350 -0.001 0.000 0.257 89 T C 1.438 176.140 174.700 0.003 0.000 1.105 89 T CA 0.539 62.637 62.100 -0.003 0.000 1.104 89 T CB 0.271 69.136 68.868 -0.005 0.000 0.925 89 T HN 0.608 nan 8.240 nan 0.000 0.498 90 G N 1.490 110.293 108.800 0.005 0.000 2.180 90 G HA2 -0.295 3.664 3.960 -0.001 0.000 0.263 90 G HA3 -0.295 3.664 3.960 -0.001 0.000 0.263 90 G C -0.072 174.836 174.900 0.013 0.000 0.989 90 G CA 0.311 45.417 45.100 0.009 0.000 0.692 90 G HN 0.685 nan 8.290 nan 0.000 0.526 91 Q N 0.722 120.530 119.800 0.013 0.000 2.286 91 Q HA 0.254 4.593 4.340 -0.001 0.000 0.267 91 Q C 0.646 176.661 176.000 0.025 0.000 1.028 91 Q CA -0.147 55.667 55.803 0.019 0.000 0.901 91 Q CB 0.665 29.414 28.738 0.017 0.000 1.183 91 Q HN 0.483 nan 8.270 nan 0.000 0.392 92 K N 3.269 123.687 120.400 0.030 0.000 2.363 92 K HA 0.173 4.492 4.320 -0.001 0.000 0.289 92 K C -0.577 176.053 176.600 0.049 0.000 1.063 92 K CA -0.015 56.294 56.287 0.036 0.000 0.967 92 K CB 0.434 32.956 32.500 0.036 0.000 0.987 92 K HN 0.322 nan 8.250 nan 0.000 0.473 93 R N 1.499 122.027 120.500 0.047 0.000 2.340 93 R HA 0.250 4.589 4.340 -0.001 0.000 0.300 93 R C -0.217 176.122 176.300 0.066 0.000 1.069 93 R CA -0.461 55.678 56.100 0.066 0.000 0.984 93 R CB 1.347 31.678 30.300 0.052 0.000 1.003 93 R HN 0.564 nan 8.270 nan 0.000 0.459 94 V N 3.233 123.206 119.914 0.099 0.000 2.612 94 V HA 0.346 4.465 4.120 -0.001 0.000 0.301 94 V C -0.235 175.847 176.094 -0.020 0.000 1.046 94 V CA -0.729 61.608 62.300 0.062 0.000 0.946 94 V CB 1.479 33.359 31.823 0.096 0.000 1.003 94 V HN 0.627 nan 8.190 nan 0.000 0.459 95 K N 3.442 123.815 120.400 -0.044 0.000 2.107 95 K HA 0.258 4.578 4.320 -0.001 0.000 0.251 95 K C 0.483 177.034 176.600 -0.081 0.000 1.012 95 K CA -0.241 55.967 56.287 -0.132 0.000 0.920 95 K CB 0.661 33.136 32.500 -0.042 0.000 1.033 95 K HN 0.631 nan 8.250 nan 0.000 0.478 96 F N 0.376 120.298 119.950 -0.047 0.000 2.149 96 F HA -0.126 4.401 4.527 -0.001 0.000 0.294 96 F C 2.157 177.934 175.800 -0.038 0.000 1.095 96 F CA 0.740 58.687 58.000 -0.090 0.000 1.276 96 F CB -1.093 37.837 39.000 -0.116 0.000 1.023 96 F HN 0.370 nan 8.300 nan 0.000 0.480 97 V N -1.853 118.174 119.914 0.188 0.000 3.284 97 V HA -0.138 3.981 4.120 -0.001 0.000 0.273 97 V C 0.941 177.083 176.094 0.081 0.000 1.178 97 V CA 1.854 64.224 62.300 0.117 0.000 1.177 97 V CB -0.844 31.044 31.823 0.108 0.000 0.793 97 V HN 0.201 nan 8.190 nan 0.000 0.536 98 D N 0.526 120.974 120.400 0.080 0.000 2.597 98 D HA 0.200 4.840 4.640 -0.001 0.000 0.261 98 D C 0.812 177.147 176.300 0.058 0.000 1.023 98 D CA 0.384 54.420 54.000 0.059 0.000 0.927 98 D CB -0.028 40.803 40.800 0.051 0.000 1.168 98 D HN 0.635 nan 8.370 nan 0.000 0.491 99 L N 1.305 122.574 121.223 0.076 0.000 2.513 99 L HA 0.443 4.783 4.340 -0.001 0.000 0.272 99 L C -0.270 176.625 176.870 0.042 0.000 1.187 99 L CA -0.162 54.718 54.840 0.067 0.000 0.895 99 L CB -0.056 42.057 42.059 0.090 0.000 1.147 99 L HN -0.257 nan 8.230 nan 0.000 0.483 100 D N 1.028 121.446 120.400 0.031 0.000 2.732 100 D HA 0.304 4.944 4.640 -0.001 0.000 0.229 100 D C -0.931 175.376 176.300 0.011 0.000 1.152 100 D CA -0.603 53.407 54.000 0.017 0.000 0.854 100 D CB 1.671 42.481 40.800 0.015 0.000 1.590 100 D HN 0.789 nan 8.370 nan 0.000 0.468 101 E N 1.647 121.849 120.200 0.003 0.000 2.436 101 E HA 0.249 4.598 4.350 -0.001 0.000 0.262 101 E C 0.573 177.175 176.600 0.003 0.000 1.063 101 E CA 0.934 57.334 56.400 -0.000 0.000 0.944 101 E CB 0.428 30.124 29.700 -0.006 0.000 0.950 101 E HN 0.644 nan 8.360 nan 0.000 0.444 102 A N 2.961 125.783 122.820 0.003 0.000 1.699 102 A HA -0.377 3.942 4.320 -0.001 0.000 0.227 102 A C 1.353 178.942 177.584 0.009 0.000 0.493 102 A CA 2.015 54.055 52.037 0.005 0.000 1.113 102 A CB -1.569 17.434 19.000 0.004 0.000 1.450 102 A HN 0.736 nan 8.150 nan 0.000 0.714 103 K N -0.396 120.011 120.400 0.012 0.000 2.019 103 K HA 0.169 4.488 4.320 -0.001 0.000 0.209 103 K C -0.113 176.499 176.600 0.020 0.000 1.032 103 K CA 1.018 57.315 56.287 0.016 0.000 0.947 103 K CB -0.177 32.334 32.500 0.018 0.000 0.757 103 K HN 0.516 nan 8.250 nan 0.000 0.444 104 D N 1.349 121.764 120.400 0.024 0.000 2.494 104 D HA 0.198 4.837 4.640 -0.001 0.000 0.217 104 D C -1.389 174.925 176.300 0.023 0.000 1.153 104 D CA 0.189 54.208 54.000 0.031 0.000 0.954 104 D CB 0.689 41.515 40.800 0.043 0.000 1.034 104 D HN -0.019 nan 8.370 nan 0.000 0.518 105 S N 1.705 117.416 115.700 0.018 0.000 2.668 105 S HA 0.251 4.720 4.470 -0.001 0.000 0.277 105 S C -0.348 174.254 174.600 0.004 0.000 1.170 105 S CA -0.817 57.386 58.200 0.005 0.000 0.994 105 S CB 1.562 64.761 63.200 -0.001 0.000 1.051 105 S HN 0.434 nan 8.310 nan 0.000 0.484 106 D N 0.681 121.077 120.400 -0.006 0.000 2.911 106 D HA -0.139 4.500 4.640 -0.001 0.000 0.199 106 D C -0.332 175.979 176.300 0.018 0.000 1.041 106 D CA 1.354 55.349 54.000 -0.007 0.000 1.013 106 D CB -0.801 39.995 40.800 -0.007 0.000 1.093 106 D HN 0.514 nan 8.370 nan 0.000 0.431 107 K N 1.160 121.580 120.400 0.032 0.000 2.379 107 K HA 0.145 4.464 4.320 -0.001 0.000 0.284 107 K C 0.496 177.139 176.600 0.070 0.000 1.044 107 K CA -0.110 56.207 56.287 0.049 0.000 0.974 107 K CB 0.811 33.343 32.500 0.054 0.000 0.962 107 K HN 0.157 nan 8.250 nan 0.000 0.474 108 E N 4.075 124.317 120.200 0.069 0.000 2.104 108 E HA 0.047 4.397 4.350 -0.001 0.000 0.278 108 E C -0.310 176.352 176.600 0.103 0.000 1.127 108 E CA -0.511 55.939 56.400 0.084 0.000 0.897 108 E CB 0.434 30.174 29.700 0.066 0.000 1.043 108 E HN 0.384 nan 8.360 nan 0.000 0.410 109 V N 2.400 122.405 119.914 0.152 0.000 3.211 109 V HA 0.585 4.704 4.120 -0.001 0.000 0.319 109 V C -0.455 175.730 176.094 0.152 0.000 1.096 109 V CA -1.076 61.337 62.300 0.188 0.000 1.029 109 V CB 1.739 33.739 31.823 0.294 0.000 1.137 109 V HN 0.555 nan 8.190 nan 0.000 0.453 110 L N 2.738 124.051 121.223 0.150 0.000 2.409 110 L HA 0.776 5.115 4.340 -0.001 0.000 0.272 110 L C -1.263 175.679 176.870 0.119 0.000 0.980 110 L CA -0.229 54.627 54.840 0.026 0.000 0.826 110 L CB 1.479 43.557 42.059 0.032 0.000 1.268 110 L HN 1.025 nan 8.230 nan 0.000 0.407 111 F N 2.729 122.712 119.950 0.055 0.000 2.711 111 F HA 0.732 5.258 4.527 -0.001 0.000 0.313 111 F C -0.915 174.884 175.800 -0.001 0.000 1.141 111 F CA -1.119 56.871 58.000 -0.016 0.000 0.941 111 F CB 1.390 40.337 39.000 -0.087 0.000 1.349 111 F HN 0.522 nan 8.300 nan 0.000 0.464 112 R N 1.603 122.230 120.500 0.211 0.000 2.832 112 R HA 0.960 5.299 4.340 -0.001 0.000 0.271 112 R C -1.561 174.859 176.300 0.200 0.000 0.996 112 R CA -0.602 55.588 56.100 0.150 0.000 0.977 112 R CB 1.992 32.337 30.300 0.075 0.000 1.168 112 R HN 1.500 nan 8.270 nan 0.000 0.482 113 A N 2.286 125.227 122.820 0.202 0.000 2.522 113 A HA 0.403 4.722 4.320 -0.001 0.000 0.291 113 A C -1.548 176.142 177.584 0.176 0.000 1.039 113 A CA -0.895 51.268 52.037 0.210 0.000 0.643 113 A CB 1.132 20.361 19.000 0.381 0.000 1.310 113 A HN 0.682 nan 8.150 nan 0.000 0.436 114 R N 0.044 120.638 120.500 0.156 0.000 2.457 114 R HA 0.513 4.852 4.340 -0.001 0.000 0.284 114 R C -0.830 175.545 176.300 0.126 0.000 1.024 114 R CA -0.654 55.510 56.100 0.107 0.000 1.025 114 R CB 1.747 32.084 30.300 0.061 0.000 1.063 114 R HN 0.432 nan 8.270 nan 0.000 0.493 115 V N 3.658 123.619 119.914 0.080 0.000 2.338 115 V HA -0.011 4.108 4.120 -0.001 0.000 0.255 115 V C 1.348 177.490 176.094 0.081 0.000 1.082 115 V CA 0.339 62.687 62.300 0.080 0.000 0.951 115 V CB 0.300 32.135 31.823 0.019 0.000 1.102 115 V HN 0.781 nan 8.190 nan 0.000 0.489 116 H N 4.719 123.818 119.070 0.048 0.000 2.276 116 H HA 0.009 4.564 4.556 -0.001 0.000 0.301 116 H C 1.108 176.445 175.328 0.016 0.000 1.073 116 H CA 1.874 57.942 56.048 0.034 0.000 1.311 116 H CB 0.477 30.262 29.762 0.037 0.000 1.379 116 H HN 0.655 nan 8.280 nan 0.000 0.494 117 N N -0.922 117.915 118.700 0.228 0.000 2.446 117 N HA 0.160 4.900 4.740 -0.001 0.000 0.272 117 N C -1.882 173.670 175.510 0.070 0.000 1.127 117 N CA -0.223 52.901 53.050 0.123 0.000 0.896 117 N CB 1.683 40.229 38.487 0.098 0.000 1.658 117 N HN 0.225 nan 8.380 nan 0.000 0.483 118 T N -0.238 114.342 114.554 0.043 0.000 2.908 118 T HA 0.747 5.097 4.350 -0.001 0.000 0.290 118 T C -1.056 173.670 174.700 0.042 0.000 1.034 118 T CA -0.991 61.132 62.100 0.040 0.000 1.010 118 T CB 1.497 70.367 68.868 0.003 0.000 1.068 118 T HN 0.588 nan 8.240 nan 0.000 0.481 119 R N 1.795 122.342 120.500 0.078 0.000 2.518 119 R HA 0.357 4.696 4.340 -0.001 0.000 0.287 119 R C -1.465 174.915 176.300 0.133 0.000 1.135 119 R CA -0.717 55.432 56.100 0.083 0.000 0.967 119 R CB 1.165 31.502 30.300 0.061 0.000 1.212 119 R HN 0.979 nan 8.270 nan 0.000 0.422 120 Q N 2.401 122.246 119.800 0.075 0.000 2.333 120 Q HA 0.324 4.663 4.340 -0.001 0.000 0.267 120 Q C -0.259 175.773 176.000 0.052 0.000 1.012 120 Q CA -1.023 54.813 55.803 0.055 0.000 0.824 120 Q CB 2.330 31.070 28.738 0.005 0.000 1.290 120 Q HN 0.430 nan 8.270 nan 0.000 0.449 121 Q N 1.811 121.644 119.800 0.055 0.000 1.969 121 Q HA 0.195 4.535 4.340 -0.001 0.000 0.198 121 Q C 0.514 176.522 176.000 0.014 0.000 0.978 121 Q CA 1.542 57.373 55.803 0.046 0.000 0.830 121 Q CB -0.124 28.646 28.738 0.053 0.000 0.896 121 Q HN 0.846 nan 8.270 nan 0.000 0.431 122 G N -1.186 107.610 108.800 -0.007 0.000 2.667 122 G HA2 0.487 4.446 3.960 -0.001 0.000 0.294 122 G HA3 0.487 4.446 3.960 -0.001 0.000 0.294 122 G C -1.397 173.486 174.900 -0.028 0.000 1.467 122 G CA -0.426 44.666 45.100 -0.012 0.000 0.852 122 G HN 0.277 nan 8.290 nan 0.000 0.521 123 A N 0.689 123.494 122.820 -0.024 0.000 2.522 123 A HA 0.480 4.799 4.320 -0.001 0.000 0.285 123 A C 1.244 178.804 177.584 -0.040 0.000 1.222 123 A CA 2.164 54.182 52.037 -0.032 0.000 0.931 123 A CB -0.599 18.388 19.000 -0.021 0.000 1.003 123 A HN 2.268 nan 8.150 nan 0.000 0.560 124 T N 0.412 114.930 114.554 -0.059 0.000 3.996 124 T HA -0.055 4.294 4.350 -0.001 0.000 0.345 124 T C -0.579 174.054 174.700 -0.112 0.000 0.875 124 T CA 0.518 62.575 62.100 -0.071 0.000 1.271 124 T CB -1.275 67.560 68.868 -0.055 0.000 0.945 124 T HN 1.272 nan 8.240 nan 0.000 0.544 125 L N 3.007 124.153 121.223 -0.129 0.000 2.345 125 L HA 0.929 5.268 4.340 -0.001 0.000 0.274 125 L C -0.620 176.105 176.870 -0.242 0.000 0.999 125 L CA -0.047 54.656 54.840 -0.228 0.000 0.849 125 L CB 1.096 43.012 42.059 -0.238 0.000 1.220 125 L HN 0.440 nan 8.230 nan 0.000 0.422 126 A N 4.448 127.100 122.820 -0.279 0.000 2.331 126 A HA 0.776 5.095 4.320 -0.001 0.000 0.320 126 A C -1.331 176.098 177.584 -0.258 0.000 1.138 126 A CA -0.347 51.580 52.037 -0.183 0.000 0.790 126 A CB 0.549 19.488 19.000 -0.101 0.000 1.206 126 A HN 0.534 nan 8.150 nan 0.000 0.470 127 F N 1.486 121.420 119.950 -0.028 0.000 2.422 127 F HA 0.657 5.184 4.527 -0.001 0.000 0.333 127 F C 0.103 175.894 175.800 -0.015 0.000 1.095 127 F CA -0.477 57.510 58.000 -0.021 0.000 1.038 127 F CB 1.738 40.724 39.000 -0.023 0.000 1.156 127 F HN 0.346 nan 8.300 nan 0.000 0.483 128 L N 2.313 123.674 121.223 0.229 0.000 2.408 128 L HA 0.482 4.821 4.340 -0.001 0.000 0.268 128 L C -0.739 176.201 176.870 0.117 0.000 0.986 128 L CA -0.694 54.227 54.840 0.135 0.000 0.820 128 L CB 2.403 44.525 42.059 0.105 0.000 1.303 128 L HN 0.466 nan 8.230 nan 0.000 0.411 129 T N 3.924 118.528 114.554 0.083 0.000 2.801 129 T HA 0.431 4.781 4.350 -0.001 0.000 0.306 129 T C -0.315 174.452 174.700 0.111 0.000 1.020 129 T CA -0.407 61.717 62.100 0.039 0.000 0.948 129 T CB 0.659 69.511 68.868 -0.026 0.000 0.962 129 T HN 0.076 nan 8.240 nan 0.000 0.465 130 L N 4.006 125.287 121.223 0.096 0.000 2.255 130 L HA 0.445 4.784 4.340 -0.001 0.000 0.289 130 L C 0.592 177.612 176.870 0.250 0.000 1.046 130 L CA -0.209 54.755 54.840 0.206 0.000 0.816 130 L CB 0.554 42.786 42.059 0.290 0.000 1.197 130 L HN 0.467 nan 8.230 nan 0.000 0.427 131 R N 2.993 123.676 120.500 0.305 0.000 2.404 131 R HA 0.443 4.783 4.340 -0.001 0.000 0.291 131 R C -0.516 175.971 176.300 0.312 0.000 1.025 131 R CA -0.361 55.929 56.100 0.317 0.000 0.991 131 R CB 0.768 31.254 30.300 0.310 0.000 1.053 131 R HN 0.688 nan 8.270 nan 0.000 0.479 132 Q N 3.782 123.762 119.800 0.300 0.000 2.589 132 Q HA 0.091 4.431 4.340 -0.001 0.000 0.245 132 Q C -0.644 175.430 176.000 0.124 0.000 0.931 132 Q CA -0.392 55.507 55.803 0.160 0.000 0.730 132 Q CB 0.858 29.593 28.738 -0.005 0.000 1.315 132 Q HN 0.898 nan 8.270 nan 0.000 0.469 133 Q N 0.687 120.540 119.800 0.089 0.000 2.186 133 Q HA -0.305 4.034 4.340 -0.001 0.000 0.196 133 Q C -0.402 175.651 176.000 0.089 0.000 2.871 133 Q CA 2.512 58.359 55.803 0.074 0.000 0.347 133 Q CB -1.627 27.149 28.738 0.063 0.000 0.612 133 Q HN 0.819 nan 8.270 nan 0.000 0.414 134 A N 0.131 123.015 122.820 0.105 0.000 2.515 134 A HA 0.466 4.785 4.320 -0.001 0.000 0.253 134 A C -0.179 177.478 177.584 0.123 0.000 0.863 134 A CA 0.880 52.978 52.037 0.101 0.000 1.124 134 A CB 0.440 19.478 19.000 0.063 0.000 1.214 134 A HN 0.575 nan 8.150 nan 0.000 0.470 135 S N -0.580 115.215 115.700 0.157 0.000 2.632 135 S HA 0.939 5.408 4.470 -0.001 0.000 0.289 135 S C -1.002 173.693 174.600 0.159 0.000 1.115 135 S CA -0.624 57.670 58.200 0.157 0.000 0.889 135 S CB 1.719 65.031 63.200 0.187 0.000 1.116 135 S HN 0.307 nan 8.310 nan 0.000 0.486 136 L N 1.103 122.356 121.223 0.050 0.000 2.341 136 L HA 0.798 5.138 4.340 -0.001 0.000 0.254 136 L C -0.511 176.217 176.870 -0.237 0.000 1.040 136 L CA -0.658 54.163 54.840 -0.031 0.000 0.837 136 L CB 1.822 43.851 42.059 -0.050 0.000 1.425 136 L HN 0.980 nan 8.230 nan 0.000 0.414 137 I N -0.132 120.240 120.570 -0.330 0.000 3.176 137 I HA 0.453 4.623 4.170 -0.001 0.000 0.311 137 I C -1.910 174.059 176.117 -0.246 0.000 1.373 137 I CA -0.421 60.618 61.300 -0.435 0.000 0.938 137 I CB 2.480 39.893 38.000 -0.979 0.000 1.322 137 I HN 0.875 nan 8.210 nan 0.000 0.499 138 Q N 2.359 122.062 119.800 -0.161 0.000 2.433 138 Q HA 0.868 5.207 4.340 -0.001 0.000 0.279 138 Q C -1.252 174.796 176.000 0.080 0.000 1.105 138 Q CA -0.806 54.990 55.803 -0.012 0.000 0.815 138 Q CB 2.514 31.260 28.738 0.013 0.000 1.403 138 Q HN 0.806 nan 8.270 nan 0.000 0.435 139 G N 0.781 109.683 108.800 0.170 0.000 2.690 139 G HA2 0.588 4.548 3.960 -0.001 0.000 0.293 139 G HA3 0.588 4.548 3.960 -0.001 0.000 0.293 139 G C -1.794 173.187 174.900 0.135 0.000 1.399 139 G CA -1.093 44.117 45.100 0.182 0.000 0.890 139 G HN 0.684 nan 8.290 nan 0.000 0.485 140 L N -0.714 120.505 121.223 -0.007 0.000 2.415 140 L HA 0.611 4.950 4.340 -0.001 0.000 0.268 140 L C -0.231 176.502 176.870 -0.228 0.000 0.984 140 L CA -1.155 53.524 54.840 -0.268 0.000 0.853 140 L CB 1.542 43.265 42.059 -0.560 0.000 1.215 140 L HN 0.184 nan 8.230 nan 0.000 0.419 141 V N 2.751 122.557 119.914 -0.179 0.000 2.157 141 V HA 0.139 4.258 4.120 -0.001 0.000 0.241 141 V C 0.679 176.669 176.094 -0.174 0.000 1.349 141 V CA 0.023 62.248 62.300 -0.125 0.000 1.319 141 V CB -0.426 31.355 31.823 -0.069 0.000 1.421 141 V HN 0.772 nan 8.190 nan 0.000 0.501 142 K N 3.575 123.852 120.400 -0.204 0.000 2.253 142 K HA 0.650 4.970 4.320 -0.001 0.000 0.277 142 K C 0.498 177.021 176.600 -0.127 0.000 1.053 142 K CA -0.386 55.782 56.287 -0.199 0.000 0.892 142 K CB 1.181 33.526 32.500 -0.259 0.000 1.102 142 K HN 0.599 nan 8.250 nan 0.000 0.469 143 A N 3.641 126.402 122.820 -0.099 0.000 2.325 143 A HA 0.247 4.567 4.320 -0.001 0.000 0.260 143 A C -0.059 177.493 177.584 -0.054 0.000 1.133 143 A CA -0.060 51.938 52.037 -0.065 0.000 0.801 143 A CB 0.203 19.170 19.000 -0.054 0.000 1.092 143 A HN 0.943 nan 8.150 nan 0.000 0.504 144 N N -1.605 117.075 118.700 -0.034 0.000 3.545 144 N HA 0.056 4.795 4.740 -0.001 0.000 0.227 144 N C -1.422 174.080 175.510 -0.013 0.000 1.380 144 N CA -0.570 52.465 53.050 -0.024 0.000 0.892 144 N CB 0.815 39.289 38.487 -0.022 0.000 1.441 144 N HN 0.481 nan 8.380 nan 0.000 0.497 145 K N 1.830 122.224 120.400 -0.009 0.000 2.166 145 K HA 0.094 4.414 4.320 -0.001 0.000 0.273 145 K C -0.716 175.884 176.600 -0.001 0.000 1.095 145 K CA 0.772 57.057 56.287 -0.004 0.000 0.985 145 K CB -0.532 31.966 32.500 -0.003 0.000 1.172 145 K HN 0.742 nan 8.250 nan 0.000 0.401 146 E N 1.926 122.126 120.200 0.000 0.000 2.330 146 E HA 0.119 4.468 4.350 -0.001 0.000 0.204 146 E C 0.876 177.479 176.600 0.005 0.000 1.024 146 E CA 0.154 56.556 56.400 0.004 0.000 1.545 146 E CB -0.083 29.620 29.700 0.006 0.000 3.224 146 E HN 0.513 nan 8.360 nan 0.000 1.075 147 G N 0.381 109.184 108.800 0.004 0.000 2.234 147 G HA2 -0.356 3.603 3.960 -0.001 0.000 0.235 147 G HA3 -0.356 3.603 3.960 -0.001 0.000 0.235 147 G C 1.246 176.154 174.900 0.012 0.000 0.997 147 G CA 0.752 45.856 45.100 0.007 0.000 0.623 147 G HN 0.275 nan 8.290 nan 0.000 0.514 148 T N 1.806 116.367 114.554 0.012 0.000 2.571 148 T HA 0.171 4.521 4.350 -0.001 0.000 0.255 148 T C 1.311 176.024 174.700 0.021 0.000 1.100 148 T CA 1.286 63.397 62.100 0.018 0.000 1.199 148 T CB -0.047 68.832 68.868 0.018 0.000 0.870 148 T HN 0.363 nan 8.240 nan 0.000 0.399 149 I N 3.326 123.901 120.570 0.008 0.000 2.379 149 I HA 0.288 4.457 4.170 -0.001 0.000 0.290 149 I C 0.946 177.057 176.117 -0.009 0.000 1.063 149 I CA -0.357 60.942 61.300 -0.003 0.000 1.351 149 I CB -0.270 37.716 38.000 -0.024 0.000 1.410 149 I HN 0.349 nan 8.210 nan 0.000 0.505 150 S N 6.893 122.590 115.700 -0.005 0.000 2.666 150 S HA 0.402 4.871 4.470 -0.001 0.000 0.279 150 S C 0.826 175.403 174.600 -0.038 0.000 1.149 150 S CA -0.628 57.566 58.200 -0.009 0.000 1.020 150 S CB 1.896 65.108 63.200 0.020 0.000 1.127 150 S HN 0.578 nan 8.310 nan 0.000 0.537 151 K N 0.242 120.623 120.400 -0.031 0.000 2.314 151 K HA 0.057 4.376 4.320 -0.001 0.000 0.198 151 K C 1.847 178.413 176.600 -0.056 0.000 1.045 151 K CA 0.461 56.724 56.287 -0.041 0.000 0.988 151 K CB -0.367 32.118 32.500 -0.024 0.000 0.783 151 K HN 0.696 nan 8.250 nan 0.000 0.484 152 N N 1.125 119.790 118.700 -0.059 0.000 2.250 152 N HA -0.084 4.655 4.740 -0.001 0.000 0.181 152 N C 1.990 177.313 175.510 -0.310 0.000 1.017 152 N CA 0.319 53.313 53.050 -0.093 0.000 0.866 152 N CB 0.099 38.584 38.487 -0.004 0.000 0.985 152 N HN 0.061 nan 8.380 nan 0.000 0.429 153 M N 0.798 120.137 119.600 -0.434 0.000 2.149 153 M HA -0.153 4.327 4.480 -0.001 0.000 0.261 153 M C 1.665 177.808 176.300 -0.261 0.000 1.064 153 M CA 1.260 56.122 55.300 -0.730 0.000 1.102 153 M CB 0.101 32.523 32.600 -0.297 0.000 1.369 153 M HN 0.027 nan 8.290 nan 0.000 0.408 154 V N 0.607 120.432 119.914 -0.149 0.000 2.221 154 V HA -0.287 3.832 4.120 -0.001 0.000 0.240 154 V C 2.240 178.301 176.094 -0.055 0.000 1.041 154 V CA 2.261 64.510 62.300 -0.085 0.000 0.991 154 V CB -0.995 30.778 31.823 -0.083 0.000 0.634 154 V HN 0.466 nan 8.190 nan 0.000 0.450 155 K N -0.272 120.100 120.400 -0.046 0.000 2.127 155 K HA -0.299 4.021 4.320 -0.001 0.000 0.212 155 K C 1.782 178.395 176.600 0.020 0.000 1.050 155 K CA 2.534 58.813 56.287 -0.014 0.000 0.929 155 K CB -0.780 31.720 32.500 -0.000 0.000 0.715 155 K HN 0.599 nan 8.250 nan 0.000 0.457 156 W N 0.315 121.492 121.300 -0.205 0.000 2.381 156 W HA -0.106 4.554 4.660 -0.001 0.000 0.323 156 W C 2.147 178.592 176.519 -0.123 0.000 1.194 156 W CA 2.767 60.007 57.345 -0.175 0.000 1.296 156 W CB -1.035 28.221 29.460 -0.339 0.000 1.175 156 W HN 0.120 nan 8.180 nan 0.000 0.465 157 A N 1.035 123.813 122.820 -0.070 0.000 1.927 157 A HA -0.187 4.133 4.320 -0.001 0.000 0.220 157 A C 2.210 179.645 177.584 -0.249 0.000 1.185 157 A CA 2.508 54.354 52.037 -0.319 0.000 0.639 157 A CB -1.856 17.136 19.000 -0.015 0.000 0.820 157 A HN 0.575 nan 8.150 nan 0.000 0.451 158 G N -1.441 107.279 108.800 -0.132 0.000 2.448 158 G HA2 -0.062 3.897 3.960 -0.001 0.000 0.219 158 G HA3 -0.062 3.897 3.960 -0.001 0.000 0.219 158 G C 1.523 176.360 174.900 -0.106 0.000 1.127 158 G CA 1.267 46.313 45.100 -0.090 0.000 0.766 158 G HN 0.534 nan 8.290 nan 0.000 0.552 159 S N -0.196 115.414 115.700 -0.149 0.000 2.556 159 S HA 0.282 4.752 4.470 -0.001 0.000 0.216 159 S C 0.781 175.261 174.600 -0.201 0.000 0.970 159 S CA -0.603 57.517 58.200 -0.134 0.000 0.912 159 S CB 0.126 63.273 63.200 -0.088 0.000 0.790 159 S HN 0.250 nan 8.310 nan 0.000 0.504 160 L N 3.358 124.384 121.223 -0.327 0.000 2.667 160 L HA -0.028 4.311 4.340 -0.001 0.000 0.278 160 L C -0.102 176.652 176.870 -0.193 0.000 1.217 160 L CA -0.178 54.436 54.840 -0.376 0.000 0.935 160 L CB 0.101 41.882 42.059 -0.463 0.000 1.193 160 L HN 0.196 nan 8.230 nan 0.000 0.493 161 N N 4.475 123.087 118.700 -0.147 0.000 2.407 161 N HA 0.082 4.821 4.740 -0.001 0.000 0.250 161 N C -0.258 175.216 175.510 -0.059 0.000 1.236 161 N CA 0.012 53.014 53.050 -0.080 0.000 0.879 161 N CB 0.476 38.932 38.487 -0.052 0.000 1.088 161 N HN 0.429 nan 8.380 nan 0.000 0.450 162 L N 2.412 123.612 121.223 -0.039 0.000 2.490 162 L HA -0.026 4.314 4.340 -0.001 0.000 0.274 162 L C 0.914 177.768 176.870 -0.027 0.000 1.201 162 L CA 0.408 55.233 54.840 -0.026 0.000 0.869 162 L CB 0.246 42.292 42.059 -0.020 0.000 1.123 162 L HN 0.570 nan 8.230 nan 0.000 0.484 163 E N -0.145 120.039 120.200 -0.026 0.000 4.217 163 E HA -0.153 4.196 4.350 -0.001 0.000 0.365 163 E C -0.074 176.525 176.600 -0.001 0.000 0.647 163 E CA 0.709 57.096 56.400 -0.022 0.000 1.399 163 E CB -1.236 28.449 29.700 -0.025 0.000 1.766 163 E HN 0.643 nan 8.360 nan 0.000 0.394 164 S N 0.443 116.142 115.700 -0.002 0.000 2.576 164 S HA 0.398 4.867 4.470 -0.001 0.000 0.276 164 S C 0.972 175.592 174.600 0.033 0.000 1.339 164 S CA -0.229 57.977 58.200 0.010 0.000 1.039 164 S CB 0.815 64.007 63.200 -0.012 0.000 0.902 164 S HN 0.144 nan 8.310 nan 0.000 0.516 165 I N 3.006 123.605 120.570 0.049 0.000 2.353 165 I HA 0.441 4.610 4.170 -0.001 0.000 0.293 165 I C -0.159 176.010 176.117 0.087 0.000 0.992 165 I CA -0.669 60.672 61.300 0.069 0.000 1.268 165 I CB 1.156 39.194 38.000 0.062 0.000 1.387 165 I HN 0.344 nan 8.210 nan 0.000 0.478 166 V N 5.235 125.213 119.914 0.107 0.000 2.841 166 V HA 0.618 4.738 4.120 -0.001 0.000 0.310 166 V C -0.932 175.230 176.094 0.113 0.000 1.090 166 V CA -0.990 61.383 62.300 0.122 0.000 0.930 166 V CB 1.960 33.851 31.823 0.113 0.000 1.014 166 V HN 0.610 nan 8.190 nan 0.000 0.425 167 L N 5.018 126.307 121.223 0.110 0.000 2.265 167 L HA 0.886 5.225 4.340 -0.001 0.000 0.289 167 L C -0.709 176.161 176.870 -0.001 0.000 1.033 167 L CA 0.070 54.943 54.840 0.055 0.000 0.814 167 L CB 1.318 43.431 42.059 0.092 0.000 1.203 167 L HN 0.609 nan 8.230 nan 0.000 0.423 168 V N 5.299 125.056 119.914 -0.262 0.000 2.715 168 V HA 0.658 4.777 4.120 -0.001 0.000 0.310 168 V C -0.292 175.487 176.094 -0.525 0.000 1.054 168 V CA -0.727 61.321 62.300 -0.420 0.000 0.928 168 V CB 1.993 33.457 31.823 -0.597 0.000 1.007 168 V HN 0.906 nan 8.190 nan 0.000 0.437 169 R N 1.722 122.066 120.500 -0.260 0.000 2.575 169 R HA 0.750 5.089 4.340 -0.001 0.000 0.293 169 R C -0.274 175.994 176.300 -0.054 0.000 0.983 169 R CA 0.111 56.134 56.100 -0.129 0.000 0.887 169 R CB 1.898 32.201 30.300 0.005 0.000 1.184 169 R HN 0.979 nan 8.270 nan 0.000 0.445 170 G N 2.848 111.665 108.800 0.028 0.000 2.494 170 G HA2 0.410 4.370 3.960 -0.001 0.000 0.308 170 G HA3 0.410 4.370 3.960 -0.001 0.000 0.308 170 G C -1.852 173.138 174.900 0.149 0.000 1.263 170 G CA -0.639 44.527 45.100 0.109 0.000 0.840 170 G HN 0.378 nan 8.290 nan 0.000 0.479 171 I N 0.171 120.840 120.570 0.165 0.000 2.509 171 I HA 0.434 4.604 4.170 -0.001 0.000 0.293 171 I C 0.073 176.236 176.117 0.077 0.000 1.020 171 I CA -0.881 60.487 61.300 0.113 0.000 1.088 171 I CB 2.160 40.203 38.000 0.071 0.000 1.267 171 I HN 0.191 nan 8.210 nan 0.000 0.430 172 V N 6.594 126.541 119.914 0.054 0.000 2.370 172 V HA 0.227 4.346 4.120 -0.001 0.000 0.257 172 V C 0.369 176.416 176.094 -0.079 0.000 1.064 172 V CA -0.349 61.960 62.300 0.014 0.000 0.975 172 V CB -0.534 31.313 31.823 0.040 0.000 1.067 172 V HN 0.517 nan 8.190 nan 0.000 0.485 173 K N 3.855 124.147 120.400 -0.179 0.000 2.156 173 K HA 0.545 4.865 4.320 -0.001 0.000 0.250 173 K C -0.292 176.233 176.600 -0.125 0.000 0.955 173 K CA -1.042 55.091 56.287 -0.257 0.000 0.855 173 K CB 2.205 34.290 32.500 -0.692 0.000 1.101 173 K HN 0.428 nan 8.250 nan 0.000 0.434 174 K N 0.406 120.755 120.400 -0.083 0.000 2.154 174 K HA 0.305 4.625 4.320 -0.001 0.000 0.264 174 K C 0.153 176.743 176.600 -0.015 0.000 1.008 174 K CA -0.588 55.677 56.287 -0.038 0.000 0.937 174 K CB 0.860 33.345 32.500 -0.024 0.000 1.002 174 K HN 0.213 nan 8.250 nan 0.000 0.469 175 V N 1.284 121.198 119.914 0.001 0.000 3.096 175 V HA 0.104 4.223 4.120 -0.001 0.000 0.319 175 V C 0.063 176.167 176.094 0.018 0.000 1.082 175 V CA -0.219 62.096 62.300 0.025 0.000 1.022 175 V CB 1.860 33.697 31.823 0.022 0.000 1.103 175 V HN 0.837 nan 8.190 nan 0.000 0.455 176 D N 0.477 120.893 120.400 0.026 0.000 2.178 176 D HA 0.068 4.708 4.640 -0.001 0.000 0.217 176 D C 0.260 176.563 176.300 0.004 0.000 0.992 176 D CA 1.179 55.189 54.000 0.017 0.000 0.895 176 D CB 0.121 40.936 40.800 0.025 0.000 1.031 176 D HN 0.804 nan 8.370 nan 0.000 0.453 177 E N 0.941 121.141 120.200 -0.000 0.000 2.232 177 E HA 0.385 4.734 4.350 -0.001 0.000 0.264 177 E C -2.507 174.080 176.600 -0.021 0.000 0.973 177 E CA -2.059 54.334 56.400 -0.012 0.000 0.849 177 E CB 1.183 30.874 29.700 -0.016 0.000 1.198 177 E HN -0.125 nan 8.360 nan 0.000 0.407 178 P HA -0.025 nan 4.420 nan 0.000 0.267 178 P C -0.480 176.790 177.300 -0.051 0.000 1.201 178 P CA 0.364 63.442 63.100 -0.036 0.000 0.775 178 P CB 0.474 32.153 31.700 -0.035 0.000 0.854 179 I N 2.344 122.878 120.570 -0.060 0.000 2.330 179 I HA 0.187 4.357 4.170 -0.001 0.000 0.286 179 I C 1.660 177.726 176.117 -0.086 0.000 1.025 179 I CA -0.634 60.617 61.300 -0.082 0.000 1.197 179 I CB 1.016 38.965 38.000 -0.085 0.000 1.358 179 I HN 0.292 nan 8.210 nan 0.000 0.467 180 K N 2.772 123.118 120.400 -0.090 0.000 2.001 180 K HA -0.126 4.194 4.320 -0.001 0.000 0.214 180 K C 1.008 177.552 176.600 -0.093 0.000 1.050 180 K CA 1.519 57.757 56.287 -0.082 0.000 0.934 180 K CB -0.050 32.402 32.500 -0.080 0.000 0.718 180 K HN 0.715 nan 8.250 nan 0.000 0.443 181 S N 0.504 116.134 115.700 -0.116 0.000 2.701 181 S HA 0.575 5.044 4.470 -0.001 0.000 0.317 181 S C -0.362 174.154 174.600 -0.140 0.000 1.149 181 S CA -0.377 57.740 58.200 -0.138 0.000 1.052 181 S CB 0.680 63.781 63.200 -0.164 0.000 1.257 181 S HN 0.359 nan 8.310 nan 0.000 0.532 182 A N 2.580 125.329 122.820 -0.119 0.000 2.479 182 A HA 0.582 4.902 4.320 -0.001 0.000 0.297 182 A C 0.485 178.023 177.584 -0.078 0.000 0.967 182 A CA -0.291 51.677 52.037 -0.116 0.000 0.606 182 A CB -0.428 18.496 19.000 -0.127 0.000 1.382 182 A HN 0.985 nan 8.150 nan 0.000 0.457 183 T N -2.409 112.101 114.554 -0.073 0.000 3.018 183 T HA 0.326 4.675 4.350 -0.001 0.000 0.246 183 T C 0.345 175.015 174.700 -0.050 0.000 1.026 183 T CA 1.070 63.152 62.100 -0.029 0.000 1.081 183 T CB -0.075 68.806 68.868 0.022 0.000 0.970 183 T HN 1.086 nan 8.240 nan 0.000 0.475 184 V N 3.891 123.747 119.914 -0.096 0.000 2.270 184 V HA 0.291 4.411 4.120 -0.001 0.000 0.263 184 V C 0.115 176.148 176.094 -0.101 0.000 1.066 184 V CA -0.682 61.558 62.300 -0.100 0.000 0.857 184 V CB 0.099 31.832 31.823 -0.151 0.000 1.099 184 V HN 0.597 nan 8.190 nan 0.000 0.476 185 Q N 3.674 123.432 119.800 -0.071 0.000 2.923 185 Q HA 0.369 4.709 4.340 -0.001 0.000 0.363 185 Q C 0.241 176.212 176.000 -0.048 0.000 1.159 185 Q CA -0.383 55.382 55.803 -0.064 0.000 1.073 185 Q CB -0.021 28.682 28.738 -0.058 0.000 1.364 185 Q HN 0.811 nan 8.270 nan 0.000 0.466 186 N N 0.561 119.234 118.700 -0.046 0.000 1.874 186 N HA 0.057 4.796 4.740 -0.001 0.000 0.244 186 N C -0.687 174.806 175.510 -0.029 0.000 1.422 186 N CA -0.166 52.865 53.050 -0.031 0.000 0.727 186 N CB 0.487 38.957 38.487 -0.027 0.000 1.128 186 N HN 0.242 nan 8.380 nan 0.000 0.566 187 L N 2.003 123.200 121.223 -0.043 0.000 2.409 187 L HA 0.512 4.851 4.340 -0.001 0.000 0.272 187 L C -0.912 175.927 176.870 -0.052 0.000 0.980 187 L CA -0.632 54.181 54.840 -0.044 0.000 0.826 187 L CB 2.205 44.235 42.059 -0.049 0.000 1.268 187 L HN 0.143 nan 8.230 nan 0.000 0.407 188 E N 2.540 122.734 120.200 -0.010 0.000 2.336 188 E HA 0.674 5.024 4.350 -0.001 0.000 0.267 188 E C -1.292 175.364 176.600 0.093 0.000 0.906 188 E CA -1.002 55.421 56.400 0.037 0.000 0.781 188 E CB 2.731 32.506 29.700 0.126 0.000 1.261 188 E HN 0.207 nan 8.360 nan 0.000 0.436 189 I N 1.673 122.330 120.570 0.144 0.000 2.331 189 I HA 0.108 4.278 4.170 -0.001 0.000 0.292 189 I C -0.290 176.026 176.117 0.331 0.000 0.998 189 I CA -0.279 61.165 61.300 0.239 0.000 1.267 189 I CB 0.752 38.972 38.000 0.367 0.000 1.386 189 I HN 0.515 nan 8.210 nan 0.000 0.476 190 H N 7.171 126.304 119.070 0.105 0.000 2.908 190 H HA 0.365 4.921 4.556 -0.001 0.000 0.269 190 H C -0.102 175.268 175.328 0.069 0.000 1.303 190 H CA -0.666 55.420 56.048 0.064 0.000 1.341 190 H CB 0.341 30.131 29.762 0.046 0.000 1.519 190 H HN 0.418 nan 8.280 nan 0.000 0.505 191 I N 1.679 122.338 120.570 0.148 0.000 2.752 191 I HA -0.131 4.038 4.170 -0.001 0.000 0.287 191 I C 1.544 177.688 176.117 0.046 0.000 1.188 191 I CA 0.612 61.967 61.300 0.092 0.000 1.427 191 I CB 1.198 39.240 38.000 0.069 0.000 1.365 191 I HN 0.548 nan 8.210 nan 0.000 0.585 192 T N 4.060 118.632 114.554 0.029 0.000 3.125 192 T HA 0.153 4.503 4.350 -0.001 0.000 0.252 192 T C 0.398 175.085 174.700 -0.020 0.000 0.981 192 T CA 0.115 62.226 62.100 0.017 0.000 1.069 192 T CB 0.490 69.382 68.868 0.039 0.000 1.091 192 T HN 0.397 nan 8.240 nan 0.000 0.460 193 K N 1.944 122.312 120.400 -0.054 0.000 2.394 193 K HA 0.558 4.878 4.320 -0.001 0.000 0.260 193 K C -1.223 175.156 176.600 -0.369 0.000 0.967 193 K CA -0.464 55.705 56.287 -0.198 0.000 0.855 193 K CB 1.986 34.535 32.500 0.082 0.000 1.101 193 K HN 0.533 nan 8.250 nan 0.000 0.433 194 I N 3.150 123.353 120.570 -0.612 0.000 2.497 194 I HA 0.373 4.543 4.170 -0.001 0.000 0.284 194 I C -1.734 174.188 176.117 -0.324 0.000 1.060 194 I CA -0.822 60.307 61.300 -0.285 0.000 1.071 194 I CB 0.779 38.824 38.000 0.074 0.000 1.216 194 I HN 0.465 nan 8.210 nan 0.000 0.442 195 Y N 3.758 124.208 120.300 0.250 0.000 2.485 195 Y HA 0.536 5.086 4.550 -0.001 0.000 0.345 195 Y C 0.568 176.632 175.900 0.272 0.000 0.998 195 Y CA -0.967 57.302 58.100 0.281 0.000 1.059 195 Y CB 1.951 40.471 38.460 0.100 0.000 1.234 195 Y HN 0.528 nan 8.280 nan 0.000 0.461 196 T N 0.375 115.212 114.554 0.471 0.000 2.889 196 T HA 0.442 4.791 4.350 -0.001 0.000 0.291 196 T C 0.285 175.111 174.700 0.211 0.000 0.995 196 T CA -0.646 61.627 62.100 0.287 0.000 1.092 196 T CB 0.724 69.757 68.868 0.274 0.000 0.954 196 T HN 0.812 nan 8.240 nan 0.000 0.506 197 I N -0.695 119.961 120.570 0.143 0.000 3.817 197 I HA 0.575 4.744 4.170 -0.001 0.000 0.325 197 I C -0.235 175.929 176.117 0.077 0.000 1.550 197 I CA -0.497 60.864 61.300 0.101 0.000 1.100 197 I CB 0.068 38.118 38.000 0.084 0.000 1.216 197 I HN 0.658 nan 8.210 nan 0.000 0.481 198 S N 0.924 116.672 115.700 0.081 0.000 2.754 198 S HA 0.283 4.752 4.470 -0.001 0.000 0.302 198 S C -1.630 173.006 174.600 0.060 0.000 0.922 198 S CA -0.477 57.760 58.200 0.061 0.000 0.822 198 S CB 1.189 64.418 63.200 0.050 0.000 1.020 198 S HN 0.528 nan 8.310 nan 0.000 0.475 199 E N 1.666 121.896 120.200 0.051 0.000 2.246 199 E HA 0.627 4.976 4.350 -0.001 0.000 0.266 199 E C -0.851 175.766 176.600 0.028 0.000 0.880 199 E CA -0.398 56.026 56.400 0.040 0.000 0.762 199 E CB 1.908 31.642 29.700 0.056 0.000 1.180 199 E HN 0.568 nan 8.360 nan 0.000 0.416 200 T N 3.666 118.229 114.554 0.015 0.000 2.927 200 T HA 0.443 4.792 4.350 -0.001 0.000 0.281 200 T C -1.949 172.756 174.700 0.007 0.000 0.998 200 T CA -1.330 60.777 62.100 0.011 0.000 1.019 200 T CB 0.980 69.850 68.868 0.003 0.000 1.061 200 T HN 0.342 nan 8.240 nan 0.000 0.518 201 P HA 0.273 nan 4.420 nan 0.000 0.338 201 P C 0.321 177.619 177.300 -0.004 0.000 1.428 201 P CA 0.238 63.342 63.100 0.006 0.000 0.867 201 P CB 0.856 32.562 31.700 0.010 0.000 2.125 202 E N -0.724 119.473 120.200 -0.005 0.000 2.538 202 E HA 0.277 4.627 4.350 -0.001 0.000 0.188 202 E C 0.879 177.469 176.600 -0.017 0.000 1.014 202 E CA -0.047 56.345 56.400 -0.013 0.000 1.140 202 E CB -0.476 29.218 29.700 -0.011 0.000 1.262 202 E HN 0.284 nan 8.360 nan 0.000 0.488 203 A N 3.010 125.821 122.820 -0.015 0.000 3.056 203 A HA 0.327 4.647 4.320 -0.001 0.000 0.274 203 A C 0.122 177.688 177.584 -0.030 0.000 1.661 203 A CA -0.294 51.727 52.037 -0.025 0.000 1.363 203 A CB -1.253 17.733 19.000 -0.023 0.000 1.139 203 A HN 0.317 nan 8.150 nan 0.000 0.598 204 L N 0.256 121.460 121.223 -0.032 0.000 2.305 204 L HA 0.604 4.943 4.340 -0.001 0.000 0.281 204 L C -1.858 174.961 176.870 -0.085 0.000 1.085 204 L CA -1.718 53.102 54.840 -0.033 0.000 0.813 204 L CB 0.193 42.246 42.059 -0.010 0.000 1.157 204 L HN 0.255 nan 8.230 nan 0.000 0.436 205 P HA 0.030 nan 4.420 nan 0.000 0.282 205 P C 1.069 178.201 177.300 -0.279 0.000 1.273 205 P CA -0.324 62.581 63.100 -0.324 0.000 0.809 205 P CB 0.610 31.870 31.700 -0.733 0.000 1.246 206 I N -3.812 116.556 120.570 -0.336 0.000 4.653 206 I HA -0.363 3.806 4.170 -0.001 0.000 0.052 206 I C 0.703 176.773 176.117 -0.079 0.000 0.622 206 I CA 1.873 63.079 61.300 -0.158 0.000 0.752 206 I CB -1.796 36.162 38.000 -0.070 0.000 0.697 206 I HN 0.613 nan 8.210 nan 0.000 0.161 207 L N -1.025 120.159 121.223 -0.065 0.000 1.935 207 L HA -0.201 4.139 4.340 -0.001 0.000 0.474 207 L C 0.799 177.657 176.870 -0.020 0.000 1.002 207 L CA 1.058 55.874 54.840 -0.040 0.000 1.232 207 L CB -0.732 41.304 42.059 -0.039 0.000 1.316 207 L HN 0.369 nan 8.230 nan 0.000 0.686 208 L N 3.561 124.769 121.223 -0.026 0.000 1.955 208 L HA -0.176 4.163 4.340 -0.001 0.000 0.213 208 L C 2.048 178.941 176.870 0.038 0.000 1.072 208 L CA 2.209 57.042 54.840 -0.012 0.000 0.755 208 L CB -0.393 41.610 42.059 -0.094 0.000 0.888 208 L HN 0.785 nan 8.230 nan 0.000 0.432 209 E N 0.583 120.826 120.200 0.071 0.000 2.048 209 E HA -0.263 4.086 4.350 -0.001 0.000 0.202 209 E C 1.750 178.365 176.600 0.026 0.000 1.021 209 E CA 1.855 58.296 56.400 0.067 0.000 0.825 209 E CB -0.568 29.166 29.700 0.057 0.000 0.756 209 E HN 0.504 nan 8.360 nan 0.000 0.454 210 D N 0.206 120.613 120.400 0.012 0.000 2.271 210 D HA -0.143 4.497 4.640 -0.001 0.000 0.207 210 D C 1.598 177.899 176.300 0.002 0.000 0.983 210 D CA 1.393 55.392 54.000 -0.000 0.000 0.878 210 D CB -0.166 40.629 40.800 -0.009 0.000 0.920 210 D HN 0.255 nan 8.370 nan 0.000 0.479 211 A N -0.218 122.609 122.820 0.012 0.000 1.997 211 A HA 0.039 4.359 4.320 -0.001 0.000 0.212 211 A C 2.300 179.893 177.584 0.015 0.000 1.178 211 A CA 0.758 52.808 52.037 0.021 0.000 0.698 211 A CB -0.061 18.959 19.000 0.034 0.000 0.842 211 A HN 0.127 nan 8.150 nan 0.000 0.458 212 S N 0.618 116.330 115.700 0.020 0.000 2.336 212 S HA -0.067 4.402 4.470 -0.001 0.000 0.214 212 S C 1.185 175.762 174.600 -0.038 0.000 1.032 212 S CA 0.705 58.913 58.200 0.012 0.000 1.001 212 S CB -0.497 62.734 63.200 0.052 0.000 0.953 212 S HN 0.791 nan 8.310 nan 0.000 0.430 213 R N 3.121 123.603 120.500 -0.031 0.000 2.523 213 R HA 0.070 4.410 4.340 -0.001 0.000 0.281 213 R C -0.034 176.207 176.300 -0.097 0.000 0.969 213 R CA 0.227 56.294 56.100 -0.056 0.000 1.093 213 R CB -0.198 30.080 30.300 -0.037 0.000 0.917 213 R HN 0.326 nan 8.270 nan 0.000 0.408 214 S N 2.113 117.738 115.700 -0.125 0.000 2.584 214 S HA 0.000 4.469 4.470 -0.001 0.000 0.270 214 S C 0.726 175.260 174.600 -0.111 0.000 1.346 214 S CA -0.672 57.425 58.200 -0.171 0.000 1.018 214 S CB 1.224 64.326 63.200 -0.163 0.000 0.899 214 S HN 0.779 nan 8.310 nan 0.000 0.542 215 E N 0.776 120.910 120.200 -0.109 0.000 2.501 215 E HA -0.124 4.225 4.350 -0.001 0.000 0.203 215 E C 1.720 178.294 176.600 -0.043 0.000 1.072 215 E CA 0.879 57.243 56.400 -0.059 0.000 0.885 215 E CB -0.371 29.306 29.700 -0.038 0.000 0.813 215 E HN 0.748 nan 8.360 nan 0.000 0.556 216 A N 1.294 124.085 122.820 -0.049 0.000 1.884 216 A HA -0.083 4.236 4.320 -0.001 0.000 0.212 216 A C 1.915 179.479 177.584 -0.033 0.000 1.265 216 A CA 0.432 52.448 52.037 -0.035 0.000 0.626 216 A CB -0.225 18.754 19.000 -0.035 0.000 0.943 216 A HN 0.097 nan 8.150 nan 0.000 0.466 217 E N 0.529 120.707 120.200 -0.038 0.000 2.209 217 E HA -0.146 4.203 4.350 -0.001 0.000 0.196 217 E C 2.119 178.702 176.600 -0.029 0.000 0.993 217 E CA 0.892 57.272 56.400 -0.033 0.000 0.819 217 E CB -0.333 29.345 29.700 -0.037 0.000 0.745 217 E HN 0.590 nan 8.360 nan 0.000 0.477 218 A N 1.653 124.454 122.820 -0.032 0.000 1.834 218 A HA -0.297 4.022 4.320 -0.001 0.000 0.216 218 A C 2.121 179.693 177.584 -0.020 0.000 1.203 218 A CA 1.782 53.804 52.037 -0.026 0.000 0.621 218 A CB -0.661 18.323 19.000 -0.027 0.000 0.841 218 A HN 0.246 nan 8.150 nan 0.000 0.446 219 E N -0.446 119.742 120.200 -0.019 0.000 2.070 219 E HA -0.170 4.180 4.350 -0.001 0.000 0.197 219 E C 1.932 178.523 176.600 -0.015 0.000 1.004 219 E CA 1.188 57.579 56.400 -0.015 0.000 0.805 219 E CB -0.268 29.424 29.700 -0.014 0.000 0.744 219 E HN 0.553 nan 8.360 nan 0.000 0.451 220 A N -0.332 122.478 122.820 -0.017 0.000 2.248 220 A HA 0.129 4.448 4.320 -0.001 0.000 0.210 220 A C 1.716 179.290 177.584 -0.016 0.000 1.174 220 A CA 1.289 53.316 52.037 -0.016 0.000 0.750 220 A CB -0.097 18.893 19.000 -0.017 0.000 0.780 220 A HN 0.330 nan 8.150 nan 0.000 0.478 221 A N -3.346 119.464 122.820 -0.017 0.000 2.600 221 A HA 0.495 4.814 4.320 -0.001 0.000 0.252 221 A C 1.617 179.193 177.584 -0.015 0.000 1.200 221 A CA 0.898 52.925 52.037 -0.016 0.000 0.981 221 A CB -0.133 18.856 19.000 -0.019 0.000 1.207 221 A HN 1.737 nan 8.150 nan 0.000 0.577 222 G N 0.256 109.048 108.800 -0.013 0.000 2.812 222 G HA2 -0.248 3.711 3.960 -0.001 0.000 0.219 222 G HA3 -0.248 3.711 3.960 -0.001 0.000 0.219 222 G C 0.420 175.313 174.900 -0.012 0.000 1.275 222 G CA -0.049 45.044 45.100 -0.012 0.000 0.769 222 G HN 0.695 nan 8.290 nan 0.000 0.527 223 L N 2.372 123.587 121.223 -0.013 0.000 2.677 223 L HA 0.078 4.417 4.340 -0.001 0.000 0.320 223 L C -1.475 175.387 176.870 -0.013 0.000 1.275 223 L CA -0.116 54.716 54.840 -0.013 0.000 0.854 223 L CB -0.234 41.816 42.059 -0.015 0.000 1.086 223 L HN 0.257 nan 8.230 nan 0.000 0.533 224 P HA 0.406 nan 4.420 nan 0.000 0.280 224 P C -1.191 176.102 177.300 -0.012 0.000 1.272 224 P CA -0.438 62.655 63.100 -0.011 0.000 0.819 224 P CB 1.489 33.183 31.700 -0.010 0.000 1.122 225 V N 0.992 120.901 119.914 -0.008 0.000 2.808 225 V HA 0.247 4.367 4.120 -0.001 0.000 0.308 225 V C -0.889 175.208 176.094 0.004 0.000 1.099 225 V CA -0.919 61.377 62.300 -0.007 0.000 0.920 225 V CB 2.364 34.178 31.823 -0.014 0.000 1.014 225 V HN 0.175 nan 8.190 nan 0.000 0.425 226 V N 6.536 126.457 119.914 0.012 0.000 2.470 226 V HA 0.300 4.420 4.120 -0.001 0.000 0.276 226 V C 0.634 176.754 176.094 0.042 0.000 1.040 226 V CA -0.672 61.642 62.300 0.024 0.000 1.008 226 V CB 0.563 32.405 31.823 0.031 0.000 0.990 226 V HN 0.877 nan 8.190 nan 0.000 0.477 227 N N 2.613 121.339 118.700 0.045 0.000 2.374 227 N HA 0.041 4.780 4.740 -0.001 0.000 0.241 227 N C 0.819 176.371 175.510 0.071 0.000 1.262 227 N CA -0.342 52.740 53.050 0.054 0.000 0.880 227 N CB 0.562 39.079 38.487 0.050 0.000 1.105 227 N HN 0.649 nan 8.380 nan 0.000 0.438 228 L N 1.989 123.255 121.223 0.073 0.000 1.955 228 L HA -0.223 4.117 4.340 -0.001 0.000 0.213 228 L C 2.078 178.996 176.870 0.080 0.000 1.072 228 L CA 1.944 56.832 54.840 0.079 0.000 0.755 228 L CB -0.733 41.369 42.059 0.073 0.000 0.888 228 L HN 0.770 nan 8.230 nan 0.000 0.432 229 D N -1.572 118.871 120.400 0.073 0.000 2.104 229 D HA -0.294 4.346 4.640 -0.001 0.000 0.194 229 D C 1.900 178.258 176.300 0.097 0.000 0.994 229 D CA 2.442 56.486 54.000 0.073 0.000 0.830 229 D CB -0.960 39.878 40.800 0.063 0.000 0.959 229 D HN 0.563 nan 8.370 nan 0.000 0.452 230 T N -1.255 113.368 114.554 0.115 0.000 2.929 230 T HA -0.118 4.232 4.350 -0.001 0.000 0.271 230 T C 2.068 176.912 174.700 0.239 0.000 1.085 230 T CA 0.951 63.163 62.100 0.187 0.000 1.125 230 T CB -0.263 68.696 68.868 0.152 0.000 0.874 230 T HN 0.213 nan 8.240 nan 0.000 0.494 231 R N 0.350 120.944 120.500 0.156 0.000 2.075 231 R HA 0.256 4.595 4.340 -0.001 0.000 0.226 231 R C 2.641 179.025 176.300 0.140 0.000 1.114 231 R CA 1.128 57.319 56.100 0.151 0.000 0.972 231 R CB -0.521 29.844 30.300 0.108 0.000 0.869 231 R HN 0.347 nan 8.270 nan 0.000 0.437 232 L N 1.130 122.413 121.223 0.100 0.000 2.042 232 L HA -0.209 4.131 4.340 -0.001 0.000 0.210 232 L C 1.441 178.330 176.870 0.032 0.000 1.076 232 L CA 1.231 56.111 54.840 0.066 0.000 0.749 232 L CB -0.575 41.519 42.059 0.058 0.000 0.893 232 L HN 0.182 nan 8.230 nan 0.000 0.432 233 D N -0.870 119.532 120.400 0.003 0.000 2.351 233 D HA -0.153 4.486 4.640 -0.001 0.000 0.216 233 D C 0.448 176.367 176.300 -0.636 0.000 0.968 233 D CA 1.301 55.155 54.000 -0.244 0.000 0.899 233 D CB 0.061 40.734 40.800 -0.213 0.000 0.907 233 D HN 0.405 nan 8.370 nan 0.000 0.514 234 Y N -1.361 118.967 120.300 0.048 0.000 2.712 234 Y HA 0.227 4.777 4.550 -0.001 0.000 0.250 234 Y C 1.419 177.347 175.900 0.047 0.000 1.101 234 Y CA -0.680 57.447 58.100 0.044 0.000 1.118 234 Y CB 0.239 38.718 38.460 0.030 0.000 1.203 234 Y HN -0.303 nan 8.280 nan 0.000 0.587 235 R N 0.947 121.510 120.500 0.106 0.000 2.198 235 R HA -0.182 4.157 4.340 -0.001 0.000 0.258 235 R C 1.255 177.582 176.300 0.045 0.000 1.173 235 R CA 2.293 58.432 56.100 0.066 0.000 0.991 235 R CB -0.809 29.522 30.300 0.052 0.000 0.879 235 R HN 0.337 nan 8.270 nan 0.000 0.460 236 V N -0.666 119.309 119.914 0.101 0.000 2.719 236 V HA -0.068 4.052 4.120 -0.001 0.000 0.252 236 V C 2.236 178.368 176.094 0.063 0.000 1.065 236 V CA 1.483 63.834 62.300 0.084 0.000 1.086 236 V CB -0.453 31.442 31.823 0.120 0.000 0.700 236 V HN 0.212 nan 8.190 nan 0.000 0.467 237 I N 0.545 121.169 120.570 0.089 0.000 2.277 237 I HA -0.136 4.033 4.170 -0.001 0.000 0.243 237 I C 2.486 178.630 176.117 0.046 0.000 1.094 237 I CA 1.654 62.993 61.300 0.065 0.000 1.393 237 I CB -0.368 37.679 38.000 0.080 0.000 1.078 237 I HN 0.284 nan 8.210 nan 0.000 0.417 238 D N 1.288 121.727 120.400 0.065 0.000 2.104 238 D HA -0.190 4.449 4.640 -0.001 0.000 0.194 238 D C 1.948 178.276 176.300 0.048 0.000 0.994 238 D CA 1.394 55.430 54.000 0.060 0.000 0.830 238 D CB -0.098 40.747 40.800 0.076 0.000 0.959 238 D HN 0.032 nan 8.370 nan 0.000 0.452 239 L N 0.813 122.046 121.223 0.017 0.000 2.651 239 L HA -0.049 4.291 4.340 -0.001 0.000 0.236 239 L C 2.254 179.137 176.870 0.022 0.000 1.173 239 L CA 0.963 55.801 54.840 -0.003 0.000 0.843 239 L CB -0.524 41.463 42.059 -0.120 0.000 0.964 239 L HN 0.067 nan 8.230 nan 0.000 0.454 240 R N -1.090 119.425 120.500 0.025 0.000 2.173 240 R HA 0.039 4.378 4.340 -0.001 0.000 0.208 240 R C 0.860 177.180 176.300 0.034 0.000 1.035 240 R CA 0.624 56.737 56.100 0.021 0.000 1.004 240 R CB -0.264 30.035 30.300 -0.002 0.000 0.917 240 R HN 0.492 nan 8.270 nan 0.000 0.462 241 T N -1.248 113.335 114.554 0.048 0.000 2.946 241 T HA 0.009 4.358 4.350 -0.001 0.000 0.311 241 T C 1.711 176.459 174.700 0.080 0.000 1.063 241 T CA -0.463 61.677 62.100 0.067 0.000 1.139 241 T CB 1.255 70.168 68.868 0.076 0.000 0.994 241 T HN -0.190 nan 8.240 nan 0.000 0.547 242 V N 3.287 123.252 119.914 0.086 0.000 2.324 242 V HA -0.228 3.891 4.120 -0.001 0.000 0.250 242 V C 2.973 179.101 176.094 0.055 0.000 1.060 242 V CA 2.561 64.904 62.300 0.071 0.000 1.042 242 V CB -1.653 30.213 31.823 0.072 0.000 0.650 242 V HN 1.106 nan 8.190 nan 0.000 0.450 243 T N 0.467 115.063 114.554 0.070 0.000 2.607 243 T HA -0.233 4.117 4.350 -0.001 0.000 0.267 243 T C 1.824 176.561 174.700 0.061 0.000 1.049 243 T CA 1.897 64.046 62.100 0.083 0.000 1.162 243 T CB -0.479 68.479 68.868 0.149 0.000 0.863 243 T HN 0.449 nan 8.240 nan 0.000 0.424 244 N N 0.941 119.699 118.700 0.097 0.000 2.223 244 N HA -0.072 4.668 4.740 -0.001 0.000 0.185 244 N C 2.101 177.731 175.510 0.198 0.000 1.016 244 N CA 0.756 53.893 53.050 0.145 0.000 0.863 244 N CB -0.254 38.369 38.487 0.227 0.000 0.983 244 N HN 0.445 nan 8.380 nan 0.000 0.429 245 Q N 0.783 120.657 119.800 0.124 0.000 2.084 245 Q HA -0.009 4.330 4.340 -0.001 0.000 0.202 245 Q C 2.100 178.133 176.000 0.055 0.000 0.978 245 Q CA 1.159 57.027 55.803 0.109 0.000 0.844 245 Q CB -0.432 28.345 28.738 0.066 0.000 0.898 245 Q HN 0.357 nan 8.270 nan 0.000 0.426 246 A N 1.210 124.026 122.820 -0.006 0.000 1.851 246 A HA -0.184 4.135 4.320 -0.001 0.000 0.216 246 A C 2.156 179.652 177.584 -0.146 0.000 1.195 246 A CA 1.512 53.508 52.037 -0.068 0.000 0.622 246 A CB -0.878 18.082 19.000 -0.067 0.000 0.831 246 A HN 0.315 nan 8.150 nan 0.000 0.444 247 I N -1.667 118.765 120.570 -0.230 0.000 2.623 247 I HA -0.247 3.923 4.170 -0.001 0.000 0.261 247 I C 1.362 177.041 176.117 -0.730 0.000 1.204 247 I CA 1.173 62.168 61.300 -0.508 0.000 1.444 247 I CB -0.249 37.331 38.000 -0.699 0.000 1.094 247 I HN 0.321 nan 8.210 nan 0.000 0.451 248 F N -0.651 119.223 119.950 -0.126 0.000 2.704 248 F HA 0.213 4.739 4.527 -0.001 0.000 0.304 248 F C 2.102 177.802 175.800 -0.167 0.000 1.094 248 F CA -0.005 57.911 58.000 -0.139 0.000 1.275 248 F CB -0.102 38.831 39.000 -0.113 0.000 1.073 248 F HN -0.210 nan 8.300 nan 0.000 0.586 249 R N -0.330 120.120 120.500 -0.084 0.000 2.254 249 R HA 0.197 4.536 4.340 -0.001 0.000 0.195 249 R C 1.761 177.722 176.300 -0.566 0.000 0.957 249 R CA 0.611 56.606 56.100 -0.175 0.000 1.024 249 R CB 0.101 30.359 30.300 -0.071 0.000 0.952 249 R HN 0.309 nan 8.270 nan 0.000 0.484 250 I N 0.200 120.445 120.570 -0.541 0.000 2.429 250 I HA -0.163 4.006 4.170 -0.001 0.000 0.247 250 I C 2.525 178.350 176.117 -0.487 0.000 1.099 250 I CA 0.722 61.594 61.300 -0.713 0.000 1.422 250 I CB -0.101 37.650 38.000 -0.416 0.000 1.112 250 I HN 0.149 nan 8.210 nan 0.000 0.430 251 Q N 1.067 120.676 119.800 -0.319 0.000 2.248 251 Q HA -0.255 4.084 4.340 -0.001 0.000 0.208 251 Q C 2.111 178.018 176.000 -0.156 0.000 0.984 251 Q CA 1.955 57.640 55.803 -0.197 0.000 0.875 251 Q CB 0.046 28.741 28.738 -0.071 0.000 0.910 251 Q HN 0.580 nan 8.270 nan 0.000 0.433 252 A N -0.158 122.560 122.820 -0.170 0.000 1.861 252 A HA 0.027 4.347 4.320 -0.001 0.000 0.212 252 A C 2.268 179.772 177.584 -0.133 0.000 1.199 252 A CA 1.106 53.076 52.037 -0.111 0.000 0.613 252 A CB -1.102 17.858 19.000 -0.067 0.000 0.846 252 A HN 0.528 nan 8.150 nan 0.000 0.446 253 G N -0.173 108.445 108.800 -0.305 0.000 2.503 253 G HA2 -0.214 3.745 3.960 -0.001 0.000 0.221 253 G HA3 -0.214 3.745 3.960 -0.001 0.000 0.221 253 G C 1.483 176.370 174.900 -0.021 0.000 1.131 253 G CA 1.452 46.479 45.100 -0.122 0.000 0.756 253 G HN 0.320 nan 8.290 nan 0.000 0.572 254 V N 0.133 119.958 119.914 -0.149 0.000 2.407 254 V HA -0.207 3.913 4.120 -0.001 0.000 0.248 254 V C 3.025 179.076 176.094 -0.073 0.000 1.055 254 V CA 1.748 63.977 62.300 -0.119 0.000 1.049 254 V CB -0.521 31.195 31.823 -0.179 0.000 0.662 254 V HN 0.530 nan 8.190 nan 0.000 0.455 255 C N -0.490 118.761 119.300 -0.082 0.000 2.453 255 C HA -0.146 4.313 4.460 -0.001 0.000 0.277 255 C C 2.752 177.762 174.990 0.034 0.000 1.262 255 C CA 1.260 60.234 59.018 -0.072 0.000 1.718 255 C CB -0.774 26.923 27.740 -0.071 0.000 2.031 255 C HN 0.695 nan 8.230 nan 0.000 0.480 256 E N 0.630 120.866 120.200 0.060 0.000 2.070 256 E HA -0.224 4.126 4.350 -0.001 0.000 0.197 256 E C 2.028 178.715 176.600 0.145 0.000 1.004 256 E CA 1.358 57.824 56.400 0.110 0.000 0.805 256 E CB -0.169 29.616 29.700 0.141 0.000 0.744 256 E HN 0.596 nan 8.360 nan 0.000 0.451 257 L N -0.133 121.193 121.223 0.171 0.000 1.994 257 L HA -0.157 4.183 4.340 -0.001 0.000 0.208 257 L C 2.546 179.543 176.870 0.212 0.000 1.071 257 L CA 1.359 56.365 54.840 0.277 0.000 0.745 257 L CB -0.709 41.481 42.059 0.219 0.000 0.892 257 L HN 0.246 nan 8.230 nan 0.000 0.431 258 F N 1.085 120.985 119.950 -0.084 0.000 2.111 258 F HA -0.324 4.202 4.527 -0.001 0.000 0.300 258 F C 2.727 178.328 175.800 -0.331 0.000 1.088 258 F CA 1.768 59.627 58.000 -0.235 0.000 1.243 258 F CB -0.144 38.675 39.000 -0.301 0.000 0.996 258 F HN -0.081 nan 8.300 nan 0.000 0.483 259 R N 0.014 120.514 120.500 0.001 0.000 2.057 259 R HA -0.137 4.203 4.340 -0.001 0.000 0.229 259 R C 2.243 178.460 176.300 -0.139 0.000 1.136 259 R CA 1.444 57.441 56.100 -0.171 0.000 0.952 259 R CB -0.797 29.533 30.300 0.049 0.000 0.848 259 R HN 0.370 nan 8.270 nan 0.000 0.430 260 E N -0.114 120.080 120.200 -0.010 0.000 2.108 260 E HA -0.291 4.058 4.350 -0.001 0.000 0.203 260 E C 1.752 178.262 176.600 -0.150 0.000 1.022 260 E CA 1.864 58.267 56.400 0.004 0.000 0.823 260 E CB -0.128 29.670 29.700 0.163 0.000 0.744 260 E HN 0.284 nan 8.360 nan 0.000 0.456 261 Y N 0.383 120.416 120.300 -0.446 0.000 2.153 261 Y HA -0.147 4.402 4.550 -0.001 0.000 0.289 261 Y C 2.015 177.631 175.900 -0.474 0.000 1.119 261 Y CA 0.821 58.529 58.100 -0.652 0.000 1.116 261 Y CB -0.547 37.419 38.460 -0.824 0.000 1.004 261 Y HN -0.001 nan 8.280 nan 0.000 0.501 262 L N 0.854 121.639 121.223 -0.730 0.000 2.270 262 L HA -0.238 4.102 4.340 -0.001 0.000 0.217 262 L C 2.515 179.172 176.870 -0.354 0.000 1.107 262 L CA 1.820 56.130 54.840 -0.884 0.000 0.772 262 L CB -1.870 39.462 42.059 -1.211 0.000 0.902 262 L HN 0.469 nan 8.230 nan 0.000 0.439 263 A N -0.980 121.703 122.820 -0.228 0.000 1.873 263 A HA -0.209 4.110 4.320 -0.001 0.000 0.215 263 A C 2.335 179.876 177.584 -0.072 0.000 1.186 263 A CA 2.121 54.131 52.037 -0.044 0.000 0.616 263 A CB -0.955 18.033 19.000 -0.020 0.000 0.823 263 A HN 0.533 nan 8.150 nan 0.000 0.442 264 T N -2.479 111.963 114.554 -0.187 0.000 2.929 264 T HA -0.074 4.275 4.350 -0.001 0.000 0.271 264 T C 1.289 175.907 174.700 -0.137 0.000 1.085 264 T CA 1.672 63.677 62.100 -0.158 0.000 1.125 264 T CB -0.222 68.534 68.868 -0.187 0.000 0.874 264 T HN 0.249 nan 8.240 nan 0.000 0.494 265 K N 0.926 121.227 120.400 -0.166 0.000 2.469 265 K HA 0.261 4.581 4.320 -0.001 0.000 0.201 265 K C 0.073 176.749 176.600 0.127 0.000 1.028 265 K CA -0.173 56.113 56.287 -0.002 0.000 1.170 265 K CB -0.001 32.539 32.500 0.067 0.000 0.874 265 K HN 0.096 nan 8.250 nan 0.000 0.507 266 K N 0.293 120.745 120.400 0.086 0.000 3.419 266 K HA -0.199 4.120 4.320 -0.001 0.000 0.272 266 K C -0.946 175.680 176.600 0.044 0.000 0.973 266 K CA 0.670 56.989 56.287 0.054 0.000 0.749 266 K CB -1.913 30.577 32.500 -0.016 0.000 1.403 266 K HN 0.108 nan 8.250 nan 0.000 0.456 267 F N 0.280 120.225 119.950 -0.008 0.000 2.422 267 F HA 0.291 4.817 4.527 -0.001 0.000 0.333 267 F C 1.285 177.089 175.800 0.007 0.000 1.095 267 F CA -0.454 57.568 58.000 0.036 0.000 1.038 267 F CB 1.496 40.580 39.000 0.140 0.000 1.156 267 F HN 0.092 nan 8.300 nan 0.000 0.483 268 T N -0.344 114.254 114.554 0.073 0.000 2.794 268 T HA 0.352 4.701 4.350 -0.001 0.000 0.280 268 T C -0.428 174.064 174.700 -0.347 0.000 0.987 268 T CA -0.936 61.125 62.100 -0.065 0.000 0.993 268 T CB 1.468 70.340 68.868 0.007 0.000 0.939 268 T HN 0.655 nan 8.240 nan 0.000 0.449 269 E N 1.652 121.557 120.200 -0.492 0.000 2.392 269 E HA 0.405 4.755 4.350 -0.001 0.000 0.264 269 E C -0.175 176.099 176.600 -0.544 0.000 1.024 269 E CA -0.732 55.187 56.400 -0.802 0.000 0.903 269 E CB 0.679 30.055 29.700 -0.539 0.000 0.963 269 E HN 0.690 nan 8.360 nan 0.000 0.432 270 V N 1.742 121.301 119.914 -0.592 0.000 3.040 270 V HA 0.547 4.666 4.120 -0.001 0.000 0.312 270 V C -1.365 174.429 176.094 -0.500 0.000 1.115 270 V CA -0.865 61.168 62.300 -0.446 0.000 0.998 270 V CB 1.829 33.416 31.823 -0.394 0.000 1.042 270 V HN 0.767 nan 8.190 nan 0.000 0.433 271 H N 1.464 120.452 119.070 -0.136 0.000 2.991 271 H HA 0.649 5.205 4.556 -0.001 0.000 0.304 271 H C 0.155 175.436 175.328 -0.080 0.000 1.040 271 H CA 0.190 56.187 56.048 -0.085 0.000 1.410 271 H CB 1.461 31.186 29.762 -0.061 0.000 1.529 271 H HN 1.106 nan 8.280 nan 0.000 0.509 272 T N 0.847 115.411 114.554 0.015 0.000 2.943 272 T HA 0.450 4.799 4.350 -0.001 0.000 0.284 272 T C -2.390 172.317 174.700 0.012 0.000 1.015 272 T CA -2.301 59.797 62.100 -0.004 0.000 1.042 272 T CB 1.482 70.328 68.868 -0.036 0.000 1.055 272 T HN 0.250 nan 8.240 nan 0.000 0.500 273 P HA 0.181 nan 4.420 nan 0.000 0.266 273 P C -0.084 177.225 177.300 0.016 0.000 1.195 273 P CA -0.360 62.748 63.100 0.014 0.000 0.768 273 P CB 0.761 32.463 31.700 0.004 0.000 0.838 274 K N 1.518 121.941 120.400 0.040 0.000 2.335 274 K HA 0.222 4.542 4.320 -0.001 0.000 0.195 274 K C 0.888 177.524 176.600 0.061 0.000 1.058 274 K CA 0.210 56.547 56.287 0.083 0.000 0.988 274 K CB -0.082 32.532 32.500 0.189 0.000 0.880 274 K HN 0.440 nan 8.250 nan 0.000 0.513 275 L N 2.775 124.004 121.223 0.011 0.000 2.369 275 L HA 0.096 4.436 4.340 -0.001 0.000 0.279 275 L C -0.546 176.280 176.870 -0.073 0.000 1.108 275 L CA -0.520 54.287 54.840 -0.054 0.000 0.852 275 L CB 0.260 42.256 42.059 -0.104 0.000 1.169 275 L HN -0.159 nan 8.230 nan 0.000 0.452 276 L N 2.742 123.945 121.223 -0.033 0.000 2.317 276 L HA 0.424 4.764 4.340 -0.001 0.000 0.281 276 L C 1.289 178.173 176.870 0.023 0.000 1.024 276 L CA 0.270 55.105 54.840 -0.008 0.000 0.810 276 L CB 1.525 43.593 42.059 0.014 0.000 1.240 276 L HN 0.552 nan 8.230 nan 0.000 0.427 277 G N 2.359 111.156 108.800 -0.005 0.000 2.469 277 G HA2 0.095 4.054 3.960 -0.001 0.000 0.219 277 G HA3 0.095 4.054 3.960 -0.001 0.000 0.219 277 G C 0.369 175.345 174.900 0.128 0.000 1.150 277 G CA 1.060 46.172 45.100 0.020 0.000 0.763 277 G HN 0.817 nan 8.290 nan 0.000 0.561 278 A N -0.780 122.091 122.820 0.085 0.000 2.594 278 A HA 0.683 5.003 4.320 -0.001 0.000 0.295 278 A C -2.900 174.487 177.584 -0.328 0.000 1.071 278 A CA -1.207 50.808 52.037 -0.036 0.000 0.685 278 A CB 1.366 20.341 19.000 -0.043 0.000 1.285 278 A HN 0.021 nan 8.150 nan 0.000 0.405 279 P HA 0.077 nan 4.420 nan 0.000 0.267 279 P C 0.401 177.504 177.300 -0.328 0.000 1.209 279 P CA 0.383 63.087 63.100 -0.661 0.000 0.763 279 P CB 0.803 32.020 31.700 -0.804 0.000 0.816 280 S N 2.140 117.682 115.700 -0.263 0.000 2.930 280 S HA 0.034 4.503 4.470 -0.001 0.000 0.257 280 S C 0.979 175.486 174.600 -0.156 0.000 1.208 280 S CA -0.314 57.762 58.200 -0.206 0.000 1.233 280 S CB -0.657 62.298 63.200 -0.409 0.000 0.900 280 S HN 0.667 nan 8.310 nan 0.000 0.472 281 E N 1.424 121.533 120.200 -0.151 0.000 4.052 281 E HA -0.271 4.078 4.350 -0.001 0.000 0.197 281 E C 0.586 177.125 176.600 -0.101 0.000 1.231 281 E CA 2.010 58.347 56.400 -0.105 0.000 2.254 281 E CB -1.832 27.830 29.700 -0.063 0.000 1.844 281 E HN 1.897 nan 8.360 nan 0.000 0.340 282 G N -0.302 108.452 108.800 -0.076 0.000 3.153 282 G HA2 0.089 4.048 3.960 -0.001 0.000 0.686 282 G HA3 0.089 4.048 3.960 -0.001 0.000 0.686 282 G C 0.656 175.545 174.900 -0.019 0.000 0.995 282 G CA 0.813 45.870 45.100 -0.073 0.000 0.783 282 G HN 0.989 nan 8.290 nan 0.000 0.551 283 G N 1.060 109.865 108.800 0.010 0.000 2.414 283 G HA2 0.236 4.195 3.960 -0.001 0.000 0.215 283 G HA3 0.236 4.195 3.960 -0.001 0.000 0.215 283 G C 1.170 176.061 174.900 -0.015 0.000 1.188 283 G CA 1.632 46.742 45.100 0.017 0.000 0.783 283 G HN 1.468 nan 8.290 nan 0.000 0.537 284 S N 0.296 115.975 115.700 -0.036 0.000 2.610 284 S HA 0.499 4.968 4.470 -0.001 0.000 0.273 284 S C 0.239 174.789 174.600 -0.083 0.000 1.274 284 S CA -0.652 57.514 58.200 -0.056 0.000 1.023 284 S CB 1.676 64.839 63.200 -0.061 0.000 0.962 284 S HN 0.270 nan 8.310 nan 0.000 0.523 285 S N 1.440 117.079 115.700 -0.101 0.000 2.572 285 S HA 0.367 4.836 4.470 -0.001 0.000 0.279 285 S C 0.106 174.588 174.600 -0.197 0.000 1.341 285 S CA -0.806 57.320 58.200 -0.124 0.000 1.043 285 S CB 0.359 63.489 63.200 -0.118 0.000 0.887 285 S HN 0.619 nan 8.310 nan 0.000 0.516 286 V N 0.242 120.065 119.914 -0.152 0.000 2.628 286 V HA 0.638 4.758 4.120 -0.001 0.000 0.306 286 V C -0.703 175.363 176.094 -0.047 0.000 1.045 286 V CA -1.190 61.029 62.300 -0.136 0.000 0.905 286 V CB 0.635 32.449 31.823 -0.016 0.000 0.997 286 V HN 0.612 nan 8.190 nan 0.000 0.436 287 F N 1.675 121.673 119.950 0.080 0.000 2.538 287 F HA 0.350 4.877 4.527 -0.001 0.000 0.371 287 F C 0.896 176.697 175.800 0.001 0.000 1.087 287 F CA 0.085 58.098 58.000 0.022 0.000 1.250 287 F CB 0.367 39.333 39.000 -0.056 0.000 1.110 287 F HN 0.756 nan 8.300 nan 0.000 0.570 288 E N 2.685 122.972 120.200 0.146 0.000 2.200 288 E HA 0.486 4.836 4.350 -0.001 0.000 0.283 288 E C -1.376 175.122 176.600 -0.170 0.000 1.015 288 E CA -0.493 55.832 56.400 -0.125 0.000 0.819 288 E CB 0.986 30.645 29.700 -0.068 0.000 1.081 288 E HN 0.414 nan 8.360 nan 0.000 0.397 289 V N 3.580 123.325 119.914 -0.281 0.000 2.581 289 V HA 0.291 4.411 4.120 -0.001 0.000 0.303 289 V C 0.117 176.108 176.094 -0.172 0.000 1.041 289 V CA -0.803 61.381 62.300 -0.194 0.000 0.907 289 V CB 1.827 33.553 31.823 -0.162 0.000 0.994 289 V HN 0.866 nan 8.190 nan 0.000 0.442 290 T N 1.513 115.995 114.554 -0.121 0.000 2.762 290 T HA 0.461 4.811 4.350 -0.001 0.000 0.303 290 T C -0.882 173.776 174.700 -0.071 0.000 0.977 290 T CA -0.335 61.712 62.100 -0.088 0.000 0.961 290 T CB -0.059 68.755 68.868 -0.090 0.000 0.944 290 T HN 0.464 nan 8.240 nan 0.000 0.481 291 Y N 4.119 124.326 120.300 -0.155 0.000 2.326 291 Y HA 0.449 4.998 4.550 -0.001 0.000 0.337 291 Y C -0.010 175.875 175.900 -0.025 0.000 1.023 291 Y CA -1.951 56.065 58.100 -0.141 0.000 1.143 291 Y CB 0.356 38.790 38.460 -0.043 0.000 1.183 291 Y HN 0.724 nan 8.280 nan 0.000 0.485 292 F N 6.291 126.077 119.950 -0.274 0.000 2.175 292 F HA -0.344 4.182 4.527 -0.001 0.000 0.125 292 F C 1.064 176.824 175.800 -0.067 0.000 1.042 292 F CA 1.498 59.385 58.000 -0.189 0.000 0.724 292 F CB -0.711 38.133 39.000 -0.260 0.000 0.611 292 F HN 0.623 nan 8.300 nan 0.000 0.788 293 K N -0.569 119.877 120.400 0.077 0.000 3.035 293 K HA -0.150 4.170 4.320 -0.001 0.000 0.262 293 K C 0.142 176.785 176.600 0.071 0.000 1.024 293 K CA 0.946 57.268 56.287 0.059 0.000 0.748 293 K CB -1.801 30.735 32.500 0.060 0.000 1.247 293 K HN 1.284 nan 8.250 nan 0.000 0.482 294 G N -0.757 108.092 108.800 0.082 0.000 2.554 294 G HA2 0.465 4.424 3.960 -0.001 0.000 0.306 294 G HA3 0.465 4.424 3.960 -0.001 0.000 0.306 294 G C -1.435 173.507 174.900 0.071 0.000 1.320 294 G CA -0.988 44.167 45.100 0.092 0.000 0.800 294 G HN 0.023 nan 8.290 nan 0.000 0.481 295 K N -0.799 119.629 120.400 0.046 0.000 2.583 295 K HA 0.960 5.279 4.320 -0.001 0.000 0.263 295 K C -0.030 176.503 176.600 -0.111 0.000 1.038 295 K CA 0.050 56.283 56.287 -0.090 0.000 1.031 295 K CB 1.430 33.830 32.500 -0.167 0.000 1.399 295 K HN 1.698 nan 8.250 nan 0.000 0.531 296 A N -0.190 122.393 122.820 -0.394 0.000 2.583 296 A HA 0.481 4.800 4.320 -0.001 0.000 0.300 296 A C -2.138 175.091 177.584 -0.591 0.000 0.966 296 A CA -0.849 51.004 52.037 -0.307 0.000 0.673 296 A CB 0.172 18.973 19.000 -0.332 0.000 1.297 296 A HN 0.454 nan 8.150 nan 0.000 0.418 297 Y N -0.031 120.228 120.300 -0.068 0.000 2.512 297 Y HA 0.640 5.190 4.550 -0.001 0.000 0.348 297 Y C 0.164 176.052 175.900 -0.020 0.000 0.990 297 Y CA -0.890 57.192 58.100 -0.030 0.000 1.033 297 Y CB 1.829 40.269 38.460 -0.034 0.000 1.259 297 Y HN 0.648 nan 8.280 nan 0.000 0.461 298 L N 3.005 124.316 121.223 0.148 0.000 2.361 298 L HA 0.417 4.757 4.340 -0.001 0.000 0.278 298 L C 0.444 177.440 176.870 0.210 0.000 1.113 298 L CA -0.716 54.217 54.840 0.155 0.000 0.849 298 L CB 0.558 42.678 42.059 0.101 0.000 1.155 298 L HN 0.835 nan 8.230 nan 0.000 0.452 299 A N 3.691 126.610 122.820 0.163 0.000 2.515 299 A HA 0.031 4.350 4.320 -0.001 0.000 0.263 299 A C 1.158 178.760 177.584 0.030 0.000 1.096 299 A CA -0.200 51.867 52.037 0.051 0.000 0.769 299 A CB 0.048 19.050 19.000 0.003 0.000 1.040 299 A HN 0.903 nan 8.150 nan 0.000 0.505 300 Q N 2.371 122.147 119.800 -0.041 0.000 2.541 300 Q HA 0.080 4.420 4.340 -0.001 0.000 0.215 300 Q C 0.133 176.072 176.000 -0.103 0.000 0.977 300 Q CA 0.950 56.715 55.803 -0.063 0.000 0.934 300 Q CB -0.258 28.434 28.738 -0.076 0.000 0.988 300 Q HN 1.280 nan 8.270 nan 0.000 0.521 301 S N -1.732 113.890 115.700 -0.129 0.000 2.756 301 S HA 0.155 4.625 4.470 -0.001 0.000 0.295 301 S C -2.918 171.613 174.600 -0.115 0.000 0.945 301 S CA -0.911 57.216 58.200 -0.122 0.000 0.838 301 S CB 0.559 63.716 63.200 -0.071 0.000 1.042 301 S HN 0.087 nan 8.310 nan 0.000 0.467 302 P HA 0.058 nan 4.420 nan 0.000 0.269 302 P C 0.935 178.220 177.300 -0.025 0.000 1.461 302 P CA 0.248 63.313 63.100 -0.059 0.000 0.809 302 P CB 0.264 31.933 31.700 -0.051 0.000 1.503 303 Q N 0.843 120.622 119.800 -0.036 0.000 1.857 303 Q HA -0.203 4.136 4.340 -0.001 0.000 0.237 303 Q C 1.583 177.650 176.000 0.111 0.000 1.004 303 Q CA 2.013 57.820 55.803 0.007 0.000 0.881 303 Q CB -1.175 27.544 28.738 -0.032 0.000 0.946 303 Q HN 0.047 nan 8.270 nan 0.000 0.421 304 F N 0.780 120.581 119.950 -0.249 0.000 2.111 304 F HA -0.255 4.272 4.527 -0.001 0.000 0.300 304 F C 2.075 177.852 175.800 -0.038 0.000 1.088 304 F CA 1.649 59.535 58.000 -0.189 0.000 1.243 304 F CB -1.371 37.434 39.000 -0.324 0.000 0.996 304 F HN 0.342 nan 8.300 nan 0.000 0.483 305 N N 0.005 118.788 118.700 0.138 0.000 2.043 305 N HA -0.206 4.534 4.740 -0.001 0.000 0.193 305 N C 1.791 177.313 175.510 0.019 0.000 1.037 305 N CA 1.573 54.656 53.050 0.054 0.000 0.851 305 N CB -0.190 38.302 38.487 0.007 0.000 1.027 305 N HN 0.277 nan 8.380 nan 0.000 0.422 306 K N 0.917 121.326 120.400 0.015 0.000 2.032 306 K HA -0.194 4.125 4.320 -0.001 0.000 0.209 306 K C 2.157 178.752 176.600 -0.008 0.000 1.048 306 K CA 1.307 57.593 56.287 -0.000 0.000 0.927 306 K CB -0.157 32.361 32.500 0.031 0.000 0.712 306 K HN 0.278 nan 8.250 nan 0.000 0.441 307 Q N 0.631 120.440 119.800 0.015 0.000 2.045 307 Q HA -0.272 4.068 4.340 -0.001 0.000 0.206 307 Q C 2.302 178.230 176.000 -0.121 0.000 0.991 307 Q CA 1.700 57.471 55.803 -0.052 0.000 0.851 307 Q CB -0.112 28.706 28.738 0.134 0.000 0.911 307 Q HN 0.228 nan 8.270 nan 0.000 0.418 308 Q N 0.239 119.995 119.800 -0.072 0.000 2.135 308 Q HA -0.154 4.185 4.340 -0.001 0.000 0.204 308 Q C 1.743 177.721 176.000 -0.038 0.000 0.981 308 Q CA 1.170 56.902 55.803 -0.118 0.000 0.856 308 Q CB -0.062 28.633 28.738 -0.070 0.000 0.902 308 Q HN 0.252 nan 8.270 nan 0.000 0.425 309 L N -0.492 120.735 121.223 0.007 0.000 2.456 309 L HA -0.117 4.222 4.340 -0.001 0.000 0.224 309 L C 1.586 178.562 176.870 0.176 0.000 1.148 309 L CA 0.710 55.632 54.840 0.138 0.000 0.825 309 L CB -0.247 41.781 42.059 -0.050 0.000 0.937 309 L HN 0.276 nan 8.230 nan 0.000 0.450 310 I N -1.021 119.548 120.570 -0.002 0.000 2.277 310 I HA -0.122 4.047 4.170 -0.001 0.000 0.243 310 I C 2.506 178.593 176.117 -0.049 0.000 1.094 310 I CA 1.341 62.602 61.300 -0.066 0.000 1.393 310 I CB -0.838 36.987 38.000 -0.291 0.000 1.078 310 I HN 0.187 nan 8.210 nan 0.000 0.417 311 V N 0.746 120.615 119.914 -0.075 0.000 2.913 311 V HA 0.016 4.136 4.120 -0.001 0.000 0.260 311 V C 2.078 178.160 176.094 -0.020 0.000 1.098 311 V CA 1.485 63.757 62.300 -0.047 0.000 1.121 311 V CB -0.728 31.007 31.823 -0.147 0.000 0.714 311 V HN 0.291 nan 8.190 nan 0.000 0.487 312 A N -0.660 122.170 122.820 0.016 0.000 2.278 312 A HA 0.209 4.528 4.320 -0.001 0.000 0.212 312 A C 0.971 178.494 177.584 -0.103 0.000 1.213 312 A CA 0.725 52.778 52.037 0.027 0.000 0.840 312 A CB -0.660 18.452 19.000 0.187 0.000 0.866 312 A HN 0.726 nan 8.150 nan 0.000 0.489 313 D N -3.592 116.761 120.400 -0.079 0.000 3.090 313 D HA -0.193 4.446 4.640 -0.001 0.000 0.215 313 D C 0.314 176.488 176.300 -0.211 0.000 1.140 313 D CA 0.897 54.811 54.000 -0.143 0.000 0.937 313 D CB -2.041 38.648 40.800 -0.184 0.000 1.108 313 D HN 0.471 nan 8.370 nan 0.000 0.420 314 F N 0.091 120.002 119.950 -0.064 0.000 2.234 314 F HA -0.004 4.522 4.527 -0.001 0.000 0.299 314 F C 2.162 177.903 175.800 -0.099 0.000 1.087 314 F CA 1.630 59.586 58.000 -0.073 0.000 1.340 314 F CB 0.065 39.023 39.000 -0.070 0.000 1.031 314 F HN -0.003 nan 8.300 nan 0.000 0.500 315 E N -0.590 119.633 120.200 0.040 0.000 4.231 315 E HA -0.306 4.044 4.350 -0.001 0.000 0.174 315 E C 0.108 176.630 176.600 -0.130 0.000 1.158 315 E CA 1.612 57.983 56.400 -0.049 0.000 2.501 315 E CB -0.636 29.017 29.700 -0.080 0.000 1.722 315 E HN 0.299 nan 8.360 nan 0.000 0.491 316 R N -0.290 120.084 120.500 -0.210 0.000 2.500 316 R HA 0.692 5.031 4.340 -0.001 0.000 0.299 316 R C -1.522 174.635 176.300 -0.238 0.000 1.038 316 R CA -0.271 55.488 56.100 -0.568 0.000 0.903 316 R CB 2.294 31.890 30.300 -1.173 0.000 1.177 316 R HN -0.010 nan 8.270 nan 0.000 0.455 317 V N 4.251 124.199 119.914 0.057 0.000 2.760 317 V HA 0.556 4.675 4.120 -0.001 0.000 0.309 317 V C -1.480 174.814 176.094 0.334 0.000 1.077 317 V CA -0.806 61.585 62.300 0.153 0.000 0.910 317 V CB 1.932 33.745 31.823 -0.017 0.000 1.008 317 V HN 0.703 nan 8.190 nan 0.000 0.424 318 Y N 1.694 122.103 120.300 0.182 0.000 2.553 318 Y HA 0.868 5.417 4.550 -0.001 0.000 0.347 318 Y C -0.741 175.189 175.900 0.051 0.000 1.019 318 Y CA -1.314 56.866 58.100 0.134 0.000 1.032 318 Y CB 1.926 40.447 38.460 0.102 0.000 1.284 318 Y HN 0.607 nan 8.280 nan 0.000 0.466 319 E N 3.707 124.084 120.200 0.296 0.000 2.317 319 E HA 0.394 4.743 4.350 -0.001 0.000 0.270 319 E C -1.759 174.881 176.600 0.067 0.000 0.899 319 E CA -0.527 55.920 56.400 0.079 0.000 0.814 319 E CB 1.250 30.910 29.700 -0.066 0.000 1.296 319 E HN 0.837 nan 8.360 nan 0.000 0.404 320 I N 3.639 124.243 120.570 0.056 0.000 2.379 320 I HA 0.533 4.702 4.170 -0.001 0.000 0.290 320 I C 0.609 176.689 176.117 -0.062 0.000 1.063 320 I CA 0.117 61.374 61.300 -0.071 0.000 1.351 320 I CB 1.130 39.090 38.000 -0.067 0.000 1.410 320 I HN 0.585 nan 8.210 nan 0.000 0.505 321 G N 6.905 115.641 108.800 -0.108 0.000 2.411 321 G HA2 0.328 4.287 3.960 -0.001 0.000 0.295 321 G HA3 0.328 4.287 3.960 -0.001 0.000 0.295 321 G C -3.180 171.587 174.900 -0.222 0.000 1.542 321 G CA -0.869 44.165 45.100 -0.110 0.000 0.814 321 G HN 0.317 nan 8.290 nan 0.000 0.557 322 P HA 0.185 nan 4.420 nan 0.000 0.267 322 P C -0.421 176.415 177.300 -0.774 0.000 1.175 322 P CA 0.223 63.008 63.100 -0.526 0.000 0.763 322 P CB 0.920 32.337 31.700 -0.472 0.000 0.795 323 V N 3.157 122.389 119.914 -1.136 0.000 2.612 323 V HA 0.370 4.489 4.120 -0.001 0.000 0.301 323 V C -0.331 175.099 176.094 -1.105 0.000 1.059 323 V CA -0.376 61.253 62.300 -1.117 0.000 0.886 323 V CB 1.350 32.373 31.823 -1.332 0.000 1.007 323 V HN 0.311 nan 8.190 nan 0.000 0.426 324 F N 3.673 123.525 119.950 -0.164 0.000 2.480 324 F HA 0.818 5.345 4.527 -0.001 0.000 0.329 324 F C 0.499 176.339 175.800 0.067 0.000 1.091 324 F CA -0.846 57.206 58.000 0.086 0.000 0.972 324 F CB 1.806 40.990 39.000 0.307 0.000 1.150 324 F HN 0.186 nan 8.300 nan 0.000 0.467 325 R N 1.681 122.326 120.500 0.242 0.000 2.518 325 R HA 0.444 4.784 4.340 -0.001 0.000 0.296 325 R C -0.751 175.424 176.300 -0.208 0.000 1.080 325 R CA -0.753 55.341 56.100 -0.010 0.000 0.922 325 R CB 1.741 32.083 30.300 0.070 0.000 1.184 325 R HN 0.754 nan 8.270 nan 0.000 0.445 326 A N 2.617 125.009 122.820 -0.713 0.000 3.019 326 A HA 0.133 4.452 4.320 -0.001 0.000 0.262 326 A C 0.244 177.636 177.584 -0.320 0.000 1.509 326 A CA 0.008 51.463 52.037 -0.969 0.000 1.159 326 A CB -0.243 17.779 19.000 -1.630 0.000 1.042 326 A HN 0.587 nan 8.150 nan 0.000 0.641 327 E N 0.113 120.233 120.200 -0.133 0.000 2.179 327 E HA 0.231 4.581 4.350 -0.001 0.000 0.275 327 E C -0.087 176.535 176.600 0.036 0.000 0.945 327 E CA -0.580 55.797 56.400 -0.038 0.000 0.792 327 E CB 0.653 30.342 29.700 -0.019 0.000 1.125 327 E HN 0.278 nan 8.360 nan 0.000 0.397 328 N N 2.109 120.837 118.700 0.047 0.000 3.027 328 N HA 0.019 4.758 4.740 -0.001 0.000 0.309 328 N C -1.360 174.205 175.510 0.091 0.000 1.222 328 N CA 0.186 53.280 53.050 0.074 0.000 1.187 328 N CB -0.188 38.335 38.487 0.059 0.000 1.458 328 N HN 0.182 nan 8.380 nan 0.000 0.535 329 S N 1.531 117.307 115.700 0.126 0.000 2.422 329 S HA 0.330 4.799 4.470 -0.001 0.000 0.308 329 S C -0.246 174.427 174.600 0.121 0.000 1.097 329 S CA -0.865 57.432 58.200 0.162 0.000 1.099 329 S CB 0.580 63.996 63.200 0.360 0.000 0.976 329 S HN 0.337 nan 8.310 nan 0.000 0.471 330 N N 3.246 121.987 118.700 0.069 0.000 2.706 330 N HA 0.295 5.034 4.740 -0.001 0.000 0.240 330 N C 0.138 175.664 175.510 0.027 0.000 1.039 330 N CA -0.088 52.997 53.050 0.057 0.000 0.888 330 N CB 1.660 40.181 38.487 0.057 0.000 1.128 330 N HN 0.765 nan 8.380 nan 0.000 0.512 331 T N -1.734 112.822 114.554 0.005 0.000 2.544 331 T HA 0.278 4.627 4.350 -0.001 0.000 0.244 331 T C 0.785 175.534 174.700 0.082 0.000 0.829 331 T CA -0.173 61.926 62.100 -0.001 0.000 1.210 331 T CB 0.777 69.499 68.868 -0.244 0.000 1.487 331 T HN 0.545 nan 8.240 nan 0.000 0.488 332 H N -1.223 117.823 119.070 -0.039 0.000 3.046 332 H HA 0.550 5.105 4.556 -0.001 0.000 0.262 332 H C 1.876 177.205 175.328 0.001 0.000 1.044 332 H CA -0.590 55.456 56.048 -0.003 0.000 1.209 332 H CB 0.349 30.122 29.762 0.017 0.000 1.507 332 H HN 0.369 nan 8.280 nan 0.000 0.507 333 R N 0.295 120.541 120.500 -0.425 0.000 2.119 333 R HA 0.190 4.530 4.340 -0.001 0.000 0.202 333 R C -0.010 176.293 176.300 0.006 0.000 1.114 333 R CA -0.008 55.947 56.100 -0.242 0.000 1.089 333 R CB -0.016 30.164 30.300 -0.199 0.000 1.000 333 R HN 0.393 nan 8.270 nan 0.000 0.487 334 H N 1.146 120.121 119.070 -0.159 0.000 2.955 334 H HA 0.150 4.705 4.556 -0.001 0.000 0.290 334 H C 0.101 175.418 175.328 -0.019 0.000 1.047 334 H CA -0.186 55.807 56.048 -0.092 0.000 1.484 334 H CB 0.602 30.337 29.762 -0.045 0.000 1.501 334 H HN -0.014 nan 8.280 nan 0.000 0.521 335 M N 1.080 120.749 119.600 0.115 0.000 2.792 335 M HA 0.114 4.593 4.480 -0.001 0.000 0.294 335 M C 1.302 177.734 176.300 0.221 0.000 1.215 335 M CA -0.472 54.921 55.300 0.155 0.000 0.883 335 M CB 1.877 34.570 32.600 0.156 0.000 1.620 335 M HN 0.483 nan 8.290 nan 0.000 0.511 336 T N -0.641 114.062 114.554 0.249 0.000 3.023 336 T HA 0.129 4.479 4.350 -0.001 0.000 0.253 336 T C -0.323 174.598 174.700 0.369 0.000 1.038 336 T CA 0.307 62.599 62.100 0.321 0.000 0.962 336 T CB 0.166 69.245 68.868 0.352 0.000 1.018 336 T HN 0.647 nan 8.240 nan 0.000 0.521 337 E N 0.860 121.231 120.200 0.284 0.000 2.378 337 E HA 0.421 4.771 4.350 -0.001 0.000 0.282 337 E C -1.233 175.422 176.600 0.091 0.000 0.910 337 E CA -0.871 55.603 56.400 0.123 0.000 0.816 337 E CB 0.596 30.440 29.700 0.240 0.000 1.359 337 E HN 0.321 nan 8.360 nan 0.000 0.397 338 F N 0.612 120.499 119.950 -0.105 0.000 2.618 338 F HA 0.684 5.210 4.527 -0.001 0.000 0.332 338 F C -0.171 175.538 175.800 -0.152 0.000 1.061 338 F CA -1.141 56.801 58.000 -0.097 0.000 0.974 338 F CB 1.367 40.317 39.000 -0.083 0.000 1.310 338 F HN 0.091 nan 8.300 nan 0.000 0.491 339 T N 0.327 114.892 114.554 0.018 0.000 2.744 339 T HA 0.686 5.035 4.350 -0.001 0.000 0.291 339 T C -0.019 174.685 174.700 0.007 0.000 0.957 339 T CA -0.124 61.908 62.100 -0.114 0.000 1.002 339 T CB 0.144 68.973 68.868 -0.065 0.000 0.919 339 T HN 1.151 nan 8.240 nan 0.000 0.468 340 G N 3.258 111.984 108.800 -0.123 0.000 2.491 340 G HA2 0.668 4.628 3.960 -0.001 0.000 0.327 340 G HA3 0.668 4.628 3.960 -0.001 0.000 0.327 340 G C -0.985 173.832 174.900 -0.138 0.000 1.189 340 G CA -1.014 44.084 45.100 -0.003 0.000 0.956 340 G HN 0.840 nan 8.290 nan 0.000 0.491 341 L N 1.266 122.380 121.223 -0.182 0.000 2.372 341 L HA 0.381 4.721 4.340 -0.001 0.000 0.273 341 L C -1.198 175.610 176.870 -0.103 0.000 0.989 341 L CA -0.706 53.889 54.840 -0.408 0.000 0.841 341 L CB 1.823 43.333 42.059 -0.916 0.000 1.225 341 L HN 0.423 nan 8.230 nan 0.000 0.414 342 D N 3.836 124.278 120.400 0.069 0.000 2.350 342 D HA 0.818 5.457 4.640 -0.001 0.000 0.238 342 D C -0.520 175.972 176.300 0.319 0.000 0.989 342 D CA -0.349 53.752 54.000 0.168 0.000 0.921 342 D CB 2.256 43.108 40.800 0.086 0.000 1.297 342 D HN 0.366 nan 8.370 nan 0.000 0.490 343 M N -0.887 118.866 119.600 0.254 0.000 2.520 343 M HA 0.776 5.256 4.480 -0.001 0.000 0.280 343 M C -1.475 174.981 176.300 0.259 0.000 1.232 343 M CA -0.849 54.624 55.300 0.289 0.000 0.892 343 M CB 2.397 35.099 32.600 0.170 0.000 1.728 343 M HN 0.048 nan 8.290 nan 0.000 0.475 344 E N 1.490 121.871 120.200 0.301 0.000 2.331 344 E HA 0.836 5.185 4.350 -0.001 0.000 0.275 344 E C -2.034 174.728 176.600 0.271 0.000 0.895 344 E CA -0.491 56.062 56.400 0.253 0.000 0.753 344 E CB 2.394 32.194 29.700 0.168 0.000 1.216 344 E HN 0.921 nan 8.360 nan 0.000 0.434 345 M N 2.781 122.541 119.600 0.268 0.000 2.371 345 M HA 0.745 5.225 4.480 -0.001 0.000 0.287 345 M C -1.735 174.686 176.300 0.202 0.000 1.149 345 M CA -0.695 54.721 55.300 0.193 0.000 0.929 345 M CB 1.846 34.613 32.600 0.278 0.000 1.683 345 M HN 0.663 nan 8.290 nan 0.000 0.470 346 A N 4.120 126.991 122.820 0.085 0.000 2.290 346 A HA 0.739 5.059 4.320 -0.001 0.000 0.310 346 A C -1.060 176.539 177.584 0.025 0.000 1.202 346 A CA -0.479 51.556 52.037 -0.003 0.000 0.837 346 A CB 0.053 19.040 19.000 -0.023 0.000 1.139 346 A HN 0.746 nan 8.150 nan 0.000 0.509 347 F N 0.222 120.230 119.950 0.097 0.000 2.594 347 F HA 0.746 5.272 4.527 -0.001 0.000 0.335 347 F C 0.695 176.543 175.800 0.079 0.000 1.058 347 F CA -1.144 56.907 58.000 0.084 0.000 0.981 347 F CB 0.915 39.977 39.000 0.103 0.000 1.289 347 F HN 0.455 nan 8.300 nan 0.000 0.490 348 E N 0.330 120.763 120.200 0.389 0.000 2.166 348 E HA -0.017 4.332 4.350 -0.001 0.000 0.192 348 E C 0.800 177.604 176.600 0.339 0.000 0.967 348 E CA 1.447 58.000 56.400 0.254 0.000 0.840 348 E CB -0.008 29.789 29.700 0.160 0.000 0.795 348 E HN 0.936 nan 8.360 nan 0.000 0.470 349 E N -0.670 119.788 120.200 0.430 0.000 2.717 349 E HA 0.102 4.452 4.350 -0.001 0.000 0.204 349 E C 0.294 177.040 176.600 0.244 0.000 0.911 349 E CA -0.129 56.465 56.400 0.323 0.000 1.370 349 E CB 0.267 30.076 29.700 0.183 0.000 1.315 349 E HN 0.041 nan 8.360 nan 0.000 0.643 350 H N 0.190 119.179 119.070 -0.135 0.000 2.529 350 H HA 0.182 4.737 4.556 -0.001 0.000 0.348 350 H C 0.001 174.776 175.328 -0.922 0.000 1.079 350 H CA -0.982 54.814 56.048 -0.420 0.000 1.198 350 H CB 1.029 30.601 29.762 -0.318 0.000 1.521 350 H HN 0.222 nan 8.280 nan 0.000 0.514 351 Y N 2.115 121.668 120.300 -1.244 0.000 2.465 351 Y HA -0.198 4.352 4.550 -0.001 0.000 0.289 351 Y C 0.997 176.723 175.900 -0.291 0.000 1.150 351 Y CA 1.490 59.008 58.100 -0.970 0.000 1.293 351 Y CB -0.646 37.579 38.460 -0.393 0.000 0.977 351 Y HN 0.710 nan 8.280 nan 0.000 0.556 352 H N 0.300 118.945 119.070 -0.707 0.000 2.559 352 H HA -0.024 4.531 4.556 -0.001 0.000 0.273 352 H C 1.270 176.498 175.328 -0.167 0.000 1.000 352 H CA 0.638 56.440 56.048 -0.410 0.000 1.195 352 H CB 0.252 29.837 29.762 -0.296 0.000 1.368 352 H HN 0.642 nan 8.280 nan 0.000 0.592 353 E N 0.285 120.459 120.200 -0.044 0.000 2.152 353 E HA -0.097 4.253 4.350 -0.001 0.000 0.192 353 E C 2.109 178.771 176.600 0.104 0.000 0.983 353 E CA 0.653 57.081 56.400 0.045 0.000 0.818 353 E CB 0.340 30.090 29.700 0.082 0.000 0.758 353 E HN 0.182 nan 8.360 nan 0.000 0.467 354 V N 1.326 121.308 119.914 0.113 0.000 2.256 354 V HA -0.210 3.910 4.120 -0.001 0.000 0.240 354 V C 2.309 178.497 176.094 0.156 0.000 1.036 354 V CA 1.252 63.679 62.300 0.211 0.000 1.008 354 V CB -0.449 31.566 31.823 0.320 0.000 0.648 354 V HN 0.258 nan 8.190 nan 0.000 0.453 355 L N 0.148 121.399 121.223 0.047 0.000 2.089 355 L HA -0.302 4.038 4.340 -0.001 0.000 0.213 355 L C 2.306 179.205 176.870 0.048 0.000 1.079 355 L CA 2.092 56.885 54.840 -0.078 0.000 0.758 355 L CB -0.485 41.312 42.059 -0.437 0.000 0.891 355 L HN 0.411 nan 8.230 nan 0.000 0.433 356 D N -1.075 119.343 120.400 0.029 0.000 2.097 356 D HA -0.167 4.473 4.640 -0.001 0.000 0.195 356 D C 2.123 178.521 176.300 0.164 0.000 0.989 356 D CA 1.880 55.928 54.000 0.080 0.000 0.827 356 D CB -0.330 40.509 40.800 0.065 0.000 0.966 356 D HN 0.349 nan 8.370 nan 0.000 0.456 357 T N 1.282 115.947 114.554 0.185 0.000 2.759 357 T HA -0.095 4.254 4.350 -0.001 0.000 0.269 357 T C 2.172 177.038 174.700 0.278 0.000 1.042 357 T CA 0.544 62.787 62.100 0.238 0.000 1.140 357 T CB -0.251 68.752 68.868 0.224 0.000 0.864 357 T HN 0.139 nan 8.240 nan 0.000 0.455 358 L N 0.762 122.153 121.223 0.280 0.000 2.083 358 L HA -0.103 4.236 4.340 -0.001 0.000 0.209 358 L C 2.823 180.036 176.870 0.573 0.000 1.083 358 L CA 1.014 56.071 54.840 0.361 0.000 0.752 358 L CB -0.554 41.717 42.059 0.353 0.000 0.899 358 L HN 0.268 nan 8.230 nan 0.000 0.433 359 S N -0.611 115.387 115.700 0.497 0.000 2.368 359 S HA -0.217 4.253 4.470 -0.001 0.000 0.224 359 S C 1.843 176.630 174.600 0.312 0.000 1.029 359 S CA 1.137 59.594 58.200 0.429 0.000 0.988 359 S CB -0.177 63.146 63.200 0.205 0.000 0.838 359 S HN 0.396 nan 8.310 nan 0.000 0.462 360 E N 1.005 121.324 120.200 0.198 0.000 2.110 360 E HA -0.116 4.234 4.350 -0.001 0.000 0.193 360 E C 1.977 178.419 176.600 -0.263 0.000 0.988 360 E CA 0.572 57.007 56.400 0.057 0.000 0.804 360 E CB -0.139 29.660 29.700 0.165 0.000 0.745 360 E HN 0.381 nan 8.360 nan 0.000 0.458 361 L N -0.092 120.980 121.223 -0.252 0.000 1.944 361 L HA -0.246 4.094 4.340 -0.001 0.000 0.218 361 L C 2.240 178.895 176.870 -0.358 0.000 1.075 361 L CA 1.667 56.180 54.840 -0.546 0.000 0.767 361 L CB -0.400 41.525 42.059 -0.224 0.000 0.890 361 L HN 0.209 nan 8.230 nan 0.000 0.434 362 F N -0.714 119.163 119.950 -0.121 0.000 2.192 362 F HA -0.239 4.288 4.527 -0.001 0.000 0.301 362 F C 2.374 178.018 175.800 -0.259 0.000 1.079 362 F CA 1.280 59.063 58.000 -0.362 0.000 1.303 362 F CB -0.792 37.966 39.000 -0.404 0.000 1.024 362 F HN -0.098 nan 8.300 nan 0.000 0.494 363 V N -0.793 119.244 119.914 0.205 0.000 2.490 363 V HA -0.300 3.819 4.120 -0.001 0.000 0.250 363 V C 2.098 178.273 176.094 0.136 0.000 1.061 363 V CA 1.615 64.063 62.300 0.247 0.000 1.064 363 V CB -0.759 31.200 31.823 0.227 0.000 0.670 363 V HN 0.332 nan 8.190 nan 0.000 0.461 364 F N 0.269 120.108 119.950 -0.184 0.000 2.163 364 F HA -0.078 4.448 4.527 -0.001 0.000 0.297 364 F C 2.003 177.720 175.800 -0.138 0.000 1.094 364 F CA 1.423 59.300 58.000 -0.207 0.000 1.290 364 F CB -0.116 38.621 39.000 -0.439 0.000 1.017 364 F HN 0.047 nan 8.300 nan 0.000 0.483 365 I N -0.669 119.820 120.570 -0.136 0.000 2.090 365 I HA -0.327 3.843 4.170 -0.001 0.000 0.236 365 I C 2.190 178.236 176.117 -0.118 0.000 1.064 365 I CA 1.285 62.447 61.300 -0.230 0.000 1.324 365 I CB -0.707 37.070 38.000 -0.371 0.000 1.044 365 I HN -0.005 nan 8.210 nan 0.000 0.399 366 F N 1.149 121.112 119.950 0.022 0.000 2.287 366 F HA -0.214 4.313 4.527 -0.001 0.000 0.301 366 F C 2.662 178.537 175.800 0.127 0.000 1.069 366 F CA 1.399 59.475 58.000 0.126 0.000 1.372 366 F CB -1.192 37.987 39.000 0.299 0.000 1.056 366 F HN 0.222 nan 8.300 nan 0.000 0.523 367 S N -2.421 113.403 115.700 0.207 0.000 2.539 367 S HA 0.141 4.610 4.470 -0.001 0.000 0.221 367 S C 1.443 176.014 174.600 -0.049 0.000 0.987 367 S CA -0.175 58.087 58.200 0.103 0.000 0.929 367 S CB 0.270 63.525 63.200 0.091 0.000 0.832 367 S HN 0.180 nan 8.310 nan 0.000 0.492 368 E N 1.343 121.449 120.200 -0.156 0.000 2.330 368 E HA 0.323 4.672 4.350 -0.001 0.000 0.200 368 E C 1.817 178.339 176.600 -0.130 0.000 0.922 368 E CA 0.111 56.351 56.400 -0.266 0.000 0.935 368 E CB -0.258 29.091 29.700 -0.585 0.000 0.917 368 E HN 0.404 nan 8.360 nan 0.000 0.491 369 L N 1.306 122.509 121.223 -0.034 0.000 1.990 369 L HA -0.187 4.153 4.340 -0.001 0.000 0.213 369 L C -0.589 176.350 176.870 0.114 0.000 1.072 369 L CA 1.904 56.797 54.840 0.087 0.000 0.755 369 L CB -1.455 40.564 42.059 -0.066 0.000 0.889 369 L HN 0.104 nan 8.230 nan 0.000 0.432 370 P HA -0.128 nan 4.420 nan 0.000 0.221 370 P C 1.230 178.552 177.300 0.035 0.000 1.150 370 P CA 1.183 64.356 63.100 0.121 0.000 0.800 370 P CB 0.043 31.829 31.700 0.144 0.000 0.787 371 K N -0.445 119.939 120.400 -0.026 0.000 2.103 371 K HA -0.030 4.289 4.320 -0.001 0.000 0.204 371 K C 2.084 178.592 176.600 -0.152 0.000 1.052 371 K CA 1.167 57.409 56.287 -0.076 0.000 0.945 371 K CB -0.051 32.392 32.500 -0.096 0.000 0.722 371 K HN 0.138 nan 8.250 nan 0.000 0.443 372 R N -0.692 119.634 120.500 -0.289 0.000 2.103 372 R HA 0.098 4.437 4.340 -0.001 0.000 0.212 372 R C 0.705 176.605 176.300 -0.668 0.000 1.107 372 R CA 0.502 56.240 56.100 -0.603 0.000 1.025 372 R CB 0.204 29.871 30.300 -1.055 0.000 0.929 372 R HN 0.032 nan 8.270 nan 0.000 0.456 373 F N 0.717 120.673 119.950 0.010 0.000 2.983 373 F HA 0.429 4.956 4.527 -0.001 0.000 0.307 373 F C 1.339 177.173 175.800 0.057 0.000 1.218 373 F CA -0.700 57.313 58.000 0.023 0.000 1.323 373 F CB 0.155 39.146 39.000 -0.014 0.000 0.989 373 F HN 0.020 nan 8.300 nan 0.000 0.509 374 A N -0.003 122.909 122.820 0.154 0.000 1.851 374 A HA -0.279 4.040 4.320 -0.001 0.000 0.216 374 A C 2.269 179.975 177.584 0.203 0.000 1.195 374 A CA 2.207 54.335 52.037 0.152 0.000 0.622 374 A CB -0.918 18.139 19.000 0.096 0.000 0.831 374 A HN 0.498 nan 8.150 nan 0.000 0.444 375 H N 1.137 120.258 119.070 0.084 0.000 2.352 375 H HA -0.125 4.431 4.556 -0.001 0.000 0.299 375 H C 1.874 177.260 175.328 0.097 0.000 1.097 375 H CA 1.964 58.060 56.048 0.080 0.000 1.311 375 H CB -0.093 29.711 29.762 0.070 0.000 1.377 375 H HN 0.634 nan 8.280 nan 0.000 0.504 376 E N -0.008 120.222 120.200 0.050 0.000 2.427 376 E HA -0.059 4.291 4.350 -0.001 0.000 0.196 376 E C 2.151 178.776 176.600 0.043 0.000 1.028 376 E CA 0.389 56.764 56.400 -0.042 0.000 0.864 376 E CB 0.195 29.882 29.700 -0.022 0.000 0.813 376 E HN 0.513 nan 8.360 nan 0.000 0.514 377 I N 1.677 122.320 120.570 0.121 0.000 2.406 377 I HA -0.142 4.028 4.170 -0.001 0.000 0.249 377 I C 2.596 178.780 176.117 0.111 0.000 1.122 377 I CA 0.779 62.158 61.300 0.132 0.000 1.431 377 I CB -0.734 37.379 38.000 0.188 0.000 1.087 377 I HN 0.188 nan 8.210 nan 0.000 0.424 378 E N 2.087 122.363 120.200 0.127 0.000 2.013 378 E HA -0.245 4.105 4.350 -0.001 0.000 0.202 378 E C 2.432 179.093 176.600 0.102 0.000 1.018 378 E CA 1.540 58.015 56.400 0.125 0.000 0.834 378 E CB -0.241 29.568 29.700 0.182 0.000 0.770 378 E HN 0.344 nan 8.360 nan 0.000 0.459 379 L N 0.570 121.845 121.223 0.088 0.000 2.123 379 L HA -0.286 4.053 4.340 -0.001 0.000 0.217 379 L C 2.586 179.494 176.870 0.064 0.000 1.081 379 L CA 1.455 56.324 54.840 0.048 0.000 0.772 379 L CB -0.363 41.669 42.059 -0.044 0.000 0.890 379 L HN 0.208 nan 8.230 nan 0.000 0.437 380 V N -1.378 118.581 119.914 0.075 0.000 2.535 380 V HA -0.142 3.977 4.120 -0.001 0.000 0.246 380 V C 2.418 178.611 176.094 0.165 0.000 1.045 380 V CA 1.123 63.501 62.300 0.130 0.000 1.058 380 V CB -0.536 31.334 31.823 0.077 0.000 0.689 380 V HN 0.353 nan 8.190 nan 0.000 0.461 381 R N 0.430 120.998 120.500 0.113 0.000 2.127 381 R HA -0.202 4.137 4.340 -0.001 0.000 0.238 381 R C 2.338 178.686 176.300 0.080 0.000 1.134 381 R CA 1.532 57.692 56.100 0.099 0.000 0.975 381 R CB -0.257 30.088 30.300 0.074 0.000 0.865 381 R HN 0.438 nan 8.270 nan 0.000 0.447 382 K N 0.253 120.692 120.400 0.066 0.000 2.362 382 K HA -0.151 4.168 4.320 -0.001 0.000 0.200 382 K C 1.877 178.470 176.600 -0.012 0.000 1.046 382 K CA 1.140 57.446 56.287 0.031 0.000 0.952 382 K CB 0.224 32.746 32.500 0.038 0.000 0.753 382 K HN 0.137 nan 8.250 nan 0.000 0.466 383 Q N -1.080 118.708 119.800 -0.021 0.000 2.431 383 Q HA 0.062 4.402 4.340 -0.001 0.000 0.244 383 Q C -0.727 175.020 176.000 -0.422 0.000 0.880 383 Q CA 0.157 55.821 55.803 -0.232 0.000 0.954 383 Q CB 0.795 29.358 28.738 -0.291 0.000 1.105 383 Q HN 0.191 nan 8.270 nan 0.000 0.558 384 Y N 1.316 121.619 120.300 0.004 0.000 2.402 384 Y HA 0.412 4.961 4.550 -0.001 0.000 0.325 384 Y C -2.389 173.515 175.900 0.007 0.000 1.009 384 Y CA -2.780 55.323 58.100 0.005 0.000 1.278 384 Y CB 1.432 39.892 38.460 0.001 0.000 1.105 384 Y HN 0.075 nan 8.280 nan 0.000 0.476 385 P HA 0.452 nan 4.420 nan 0.000 0.290 385 P C -0.785 176.558 177.300 0.072 0.000 1.276 385 P CA -0.403 62.740 63.100 0.072 0.000 0.808 385 P CB 1.939 33.660 31.700 0.035 0.000 0.966 386 V N -0.663 119.287 119.914 0.059 0.000 3.226 386 V HA 0.519 4.638 4.120 -0.001 0.000 0.304 386 V C -0.494 175.616 176.094 0.027 0.000 1.336 386 V CA -1.191 61.136 62.300 0.045 0.000 1.066 386 V CB 1.490 33.345 31.823 0.052 0.000 1.087 386 V HN 0.349 nan 8.190 nan 0.000 0.451 387 E N 0.745 120.955 120.200 0.015 0.000 2.354 387 E HA 0.243 4.592 4.350 -0.001 0.000 0.269 387 E C -0.226 176.369 176.600 -0.008 0.000 1.036 387 E CA -0.230 56.170 56.400 -0.000 0.000 0.876 387 E CB 1.233 30.925 29.700 -0.014 0.000 1.009 387 E HN 0.802 nan 8.360 nan 0.000 0.416 388 E N 2.657 122.852 120.200 -0.010 0.000 2.442 388 E HA -0.092 4.257 4.350 -0.001 0.000 0.262 388 E C -0.713 175.872 176.600 -0.024 0.000 1.004 388 E CA -0.292 56.103 56.400 -0.008 0.000 0.928 388 E CB 0.414 30.119 29.700 0.009 0.000 0.937 388 E HN 0.265 nan 8.360 nan 0.000 0.446 389 F N 3.908 123.716 119.950 -0.236 0.000 2.608 389 F HA 0.029 4.555 4.527 -0.001 0.000 0.380 389 F C 0.277 175.978 175.800 -0.166 0.000 1.083 389 F CA 0.553 58.380 58.000 -0.289 0.000 1.266 389 F CB 0.442 39.123 39.000 -0.531 0.000 1.076 389 F HN 0.320 nan 8.300 nan 0.000 0.574 390 K N 7.165 127.175 120.400 -0.650 0.000 2.253 390 K HA 0.432 4.752 4.320 -0.001 0.000 0.277 390 K C -1.087 175.245 176.600 -0.446 0.000 1.053 390 K CA -0.392 55.642 56.287 -0.423 0.000 0.892 390 K CB 0.770 33.081 32.500 -0.314 0.000 1.102 390 K HN 0.567 nan 8.250 nan 0.000 0.469 391 L N 6.088 127.195 121.223 -0.193 0.000 2.333 391 L HA 0.401 4.740 4.340 -0.001 0.000 0.280 391 L C -1.964 174.891 176.870 -0.026 0.000 1.004 391 L CA -2.387 52.415 54.840 -0.064 0.000 0.820 391 L CB 1.724 43.832 42.059 0.083 0.000 1.247 391 L HN 0.486 nan 8.230 nan 0.000 0.416 392 P HA -0.076 nan 4.420 nan 0.000 0.263 392 P C 0.021 177.329 177.300 0.014 0.000 1.168 392 P CA -0.079 63.018 63.100 -0.005 0.000 0.759 392 P CB 0.896 32.600 31.700 0.006 0.000 0.782 393 K N 2.785 123.189 120.400 0.006 0.000 2.103 393 K HA -0.169 4.151 4.320 -0.001 0.000 0.207 393 K C 1.410 178.025 176.600 0.024 0.000 1.048 393 K CA 2.230 58.526 56.287 0.015 0.000 0.930 393 K CB -0.700 31.802 32.500 0.004 0.000 0.716 393 K HN 0.623 nan 8.250 nan 0.000 0.444 394 D N -1.170 119.243 120.400 0.022 0.000 2.182 394 D HA -0.121 4.518 4.640 -0.001 0.000 0.201 394 D C 1.341 177.663 176.300 0.037 0.000 0.986 394 D CA 1.584 55.599 54.000 0.025 0.000 0.847 394 D CB -0.272 40.541 40.800 0.021 0.000 0.942 394 D HN 0.317 nan 8.370 nan 0.000 0.467 395 G N -1.099 107.729 108.800 0.046 0.000 2.218 395 G HA2 -0.226 3.733 3.960 -0.001 0.000 0.216 395 G HA3 -0.226 3.733 3.960 -0.001 0.000 0.216 395 G C 0.076 175.013 174.900 0.061 0.000 0.994 395 G CA -0.051 45.089 45.100 0.066 0.000 0.637 395 G HN 0.262 nan 8.290 nan 0.000 0.505 396 K N 1.991 122.413 120.400 0.036 0.000 2.284 396 K HA 0.424 4.744 4.320 -0.001 0.000 0.287 396 K C 1.038 177.631 176.600 -0.011 0.000 1.081 396 K CA -0.338 55.959 56.287 0.016 0.000 0.910 396 K CB 0.613 33.117 32.500 0.006 0.000 1.088 396 K HN 0.223 nan 8.250 nan 0.000 0.478 397 M N 1.944 121.530 119.600 -0.023 0.000 2.250 397 M HA 0.065 4.544 4.480 -0.001 0.000 0.325 397 M C 0.353 176.540 176.300 -0.188 0.000 1.084 397 M CA -0.343 54.893 55.300 -0.108 0.000 1.161 397 M CB 0.133 32.652 32.600 -0.135 0.000 1.481 397 M HN 0.083 nan 8.290 nan 0.000 0.449 398 V N 3.358 123.104 119.914 -0.279 0.000 2.385 398 V HA 0.309 4.429 4.120 -0.001 0.000 0.269 398 V C 0.460 176.373 176.094 -0.301 0.000 1.043 398 V CA -0.468 61.638 62.300 -0.323 0.000 0.906 398 V CB 0.763 32.321 31.823 -0.443 0.000 0.995 398 V HN 0.736 nan 8.190 nan 0.000 0.467 399 R N 6.056 126.409 120.500 -0.246 0.000 2.312 399 R HA 0.565 4.904 4.340 -0.001 0.000 0.310 399 R C -0.922 175.301 176.300 -0.128 0.000 1.064 399 R CA -0.479 55.512 56.100 -0.182 0.000 0.983 399 R CB 0.542 30.748 30.300 -0.156 0.000 1.139 399 R HN 0.689 nan 8.270 nan 0.000 0.536 400 L N 1.695 122.871 121.223 -0.079 0.000 2.569 400 L HA 0.563 4.902 4.340 -0.001 0.000 0.247 400 L C 0.694 177.570 176.870 0.010 0.000 1.135 400 L CA -0.932 53.872 54.840 -0.060 0.000 0.812 400 L CB 1.484 43.504 42.059 -0.065 0.000 1.431 400 L HN 0.622 nan 8.230 nan 0.000 0.499 401 T N -4.317 110.249 114.554 0.020 0.000 2.924 401 T HA 0.251 4.600 4.350 -0.001 0.000 0.291 401 T C 0.598 175.335 174.700 0.061 0.000 1.045 401 T CA -0.547 61.602 62.100 0.082 0.000 1.015 401 T CB 1.095 70.022 68.868 0.099 0.000 1.103 401 T HN 0.465 nan 8.240 nan 0.000 0.496 402 Y N 1.484 121.744 120.300 -0.067 0.000 2.193 402 Y HA -0.096 4.453 4.550 -0.001 0.000 0.285 402 Y C 2.426 178.303 175.900 -0.038 0.000 1.166 402 Y CA 2.111 60.111 58.100 -0.166 0.000 1.181 402 Y CB -0.119 38.164 38.460 -0.295 0.000 0.976 402 Y HN 0.689 nan 8.280 nan 0.000 0.520 403 K N 0.790 121.298 120.400 0.180 0.000 2.057 403 K HA -0.139 4.180 4.320 -0.001 0.000 0.206 403 K C 1.811 178.390 176.600 -0.035 0.000 1.050 403 K CA 1.982 58.325 56.287 0.093 0.000 0.935 403 K CB -0.299 32.272 32.500 0.119 0.000 0.715 403 K HN 0.468 nan 8.250 nan 0.000 0.439 404 E N -1.047 119.134 120.200 -0.032 0.000 2.110 404 E HA -0.113 4.237 4.350 -0.001 0.000 0.193 404 E C 1.930 178.460 176.600 -0.117 0.000 0.988 404 E CA 1.093 57.458 56.400 -0.059 0.000 0.804 404 E CB -0.209 29.469 29.700 -0.038 0.000 0.745 404 E HN 0.515 nan 8.360 nan 0.000 0.458 405 G N 1.356 110.051 108.800 -0.175 0.000 2.408 405 G HA2 -0.205 3.754 3.960 -0.001 0.000 0.217 405 G HA3 -0.205 3.754 3.960 -0.001 0.000 0.217 405 G C 1.591 176.309 174.900 -0.304 0.000 1.150 405 G CA 0.283 45.228 45.100 -0.258 0.000 0.776 405 G HN 0.121 nan 8.290 nan 0.000 0.542 406 I N 0.373 120.742 120.570 -0.336 0.000 2.394 406 I HA -0.099 4.070 4.170 -0.001 0.000 0.251 406 I C 2.652 178.662 176.117 -0.178 0.000 1.136 406 I CA 0.785 61.919 61.300 -0.277 0.000 1.425 406 I CB -0.196 37.656 38.000 -0.246 0.000 1.079 406 I HN 0.305 nan 8.210 nan 0.000 0.425 407 E N 0.932 121.043 120.200 -0.148 0.000 2.007 407 E HA -0.277 4.072 4.350 -0.001 0.000 0.203 407 E C 2.251 178.774 176.600 -0.127 0.000 1.020 407 E CA 1.730 58.063 56.400 -0.111 0.000 0.845 407 E CB -0.207 29.440 29.700 -0.087 0.000 0.779 407 E HN 0.354 nan 8.360 nan 0.000 0.466 408 M N 0.627 120.136 119.600 -0.151 0.000 2.124 408 M HA -0.300 4.179 4.480 -0.001 0.000 0.253 408 M C 2.401 178.572 176.300 -0.216 0.000 1.077 408 M CA 1.661 56.848 55.300 -0.188 0.000 1.085 408 M CB -0.667 31.798 32.600 -0.225 0.000 1.320 408 M HN 0.170 nan 8.290 nan 0.000 0.404 409 L N -0.717 120.375 121.223 -0.219 0.000 1.955 409 L HA -0.240 4.100 4.340 -0.001 0.000 0.213 409 L C 2.810 179.628 176.870 -0.087 0.000 1.072 409 L CA 1.534 56.268 54.840 -0.176 0.000 0.755 409 L CB -0.857 41.122 42.059 -0.134 0.000 0.888 409 L HN 0.339 nan 8.230 nan 0.000 0.432 410 R N 0.095 120.547 120.500 -0.079 0.000 2.112 410 R HA -0.235 4.105 4.340 -0.001 0.000 0.242 410 R C 2.301 178.576 176.300 -0.042 0.000 1.137 410 R CA 1.690 57.761 56.100 -0.049 0.000 0.944 410 R CB -0.861 29.404 30.300 -0.057 0.000 0.857 410 R HN 0.435 nan 8.270 nan 0.000 0.435 411 A N 1.273 124.056 122.820 -0.062 0.000 1.917 411 A HA -0.148 4.171 4.320 -0.001 0.000 0.219 411 A C 2.111 179.673 177.584 -0.037 0.000 1.182 411 A CA 1.970 53.974 52.037 -0.055 0.000 0.633 411 A CB -0.458 18.498 19.000 -0.074 0.000 0.819 411 A HN 0.436 nan 8.150 nan 0.000 0.448 412 A N -2.179 120.620 122.820 -0.035 0.000 2.327 412 A HA 0.453 4.773 4.320 -0.001 0.000 0.228 412 A C 1.664 179.291 177.584 0.072 0.000 1.275 412 A CA 1.015 53.066 52.037 0.023 0.000 0.875 412 A CB -1.007 18.018 19.000 0.041 0.000 0.925 412 A HN 1.910 nan 8.150 nan 0.000 0.493 413 G N -0.664 108.158 108.800 0.037 0.000 2.254 413 G HA2 -0.217 3.743 3.960 -0.001 0.000 0.225 413 G HA3 -0.217 3.743 3.960 -0.001 0.000 0.225 413 G C 0.300 175.229 174.900 0.048 0.000 1.003 413 G CA 0.042 45.166 45.100 0.040 0.000 0.622 413 G HN 0.361 nan 8.290 nan 0.000 0.507 414 K N 1.416 121.863 120.400 0.079 0.000 2.489 414 K HA 0.224 4.544 4.320 -0.001 0.000 0.278 414 K C 0.338 176.955 176.600 0.027 0.000 1.000 414 K CA 0.142 56.474 56.287 0.076 0.000 1.012 414 K CB 0.935 33.499 32.500 0.107 0.000 0.903 414 K HN 0.614 nan 8.250 nan 0.000 0.485 415 E N 3.946 124.161 120.200 0.025 0.000 2.561 415 E HA 0.171 4.521 4.350 -0.001 0.000 0.225 415 E C -0.666 175.940 176.600 0.011 0.000 1.035 415 E CA -0.232 56.175 56.400 0.011 0.000 0.904 415 E CB 0.189 29.897 29.700 0.013 0.000 1.291 415 E HN 0.480 nan 8.360 nan 0.000 0.444 416 I N 1.669 122.238 120.570 -0.002 0.000 2.676 416 I HA 0.565 4.735 4.170 -0.001 0.000 0.309 416 I C 0.455 176.565 176.117 -0.012 0.000 0.990 416 I CA -0.540 60.761 61.300 0.001 0.000 1.168 416 I CB 1.290 39.281 38.000 -0.015 0.000 1.343 416 I HN 0.428 nan 8.210 nan 0.000 0.482 417 G N 3.302 112.105 108.800 0.006 0.000 2.562 417 G HA2 0.104 4.063 3.960 -0.001 0.000 0.275 417 G HA3 0.104 4.063 3.960 -0.001 0.000 0.275 417 G C 0.307 175.167 174.900 -0.066 0.000 1.196 417 G CA -0.255 44.837 45.100 -0.014 0.000 0.908 417 G HN 0.768 nan 8.290 nan 0.000 0.524 418 D N -0.252 120.034 120.400 -0.189 0.000 2.117 418 D HA -0.070 4.569 4.640 -0.001 0.000 0.198 418 D C 0.862 176.842 176.300 -0.533 0.000 0.982 418 D CA 1.376 55.102 54.000 -0.457 0.000 0.828 418 D CB 0.095 40.398 40.800 -0.828 0.000 0.967 418 D HN 0.297 nan 8.370 nan 0.000 0.464 419 F N 0.601 120.593 119.950 0.071 0.000 2.850 419 F HA 0.273 4.799 4.527 -0.001 0.000 0.329 419 F C 0.644 176.465 175.800 0.034 0.000 1.182 419 F CA -0.626 57.368 58.000 -0.009 0.000 1.270 419 F CB 0.162 39.119 39.000 -0.073 0.000 0.979 419 F HN -0.290 nan 8.300 nan 0.000 0.506 420 E N 1.022 121.336 120.200 0.189 0.000 2.319 420 E HA 0.096 4.446 4.350 -0.001 0.000 0.268 420 E C -0.674 176.073 176.600 0.244 0.000 1.050 420 E CA -0.518 55.985 56.400 0.171 0.000 0.878 420 E CB 0.948 30.721 29.700 0.121 0.000 1.066 420 E HN 0.018 nan 8.360 nan 0.000 0.406 421 D N 2.295 122.818 120.400 0.205 0.000 2.329 421 D HA 0.199 4.838 4.640 -0.001 0.000 0.246 421 D C -0.568 175.892 176.300 0.267 0.000 1.111 421 D CA -0.268 53.888 54.000 0.261 0.000 0.941 421 D CB 0.774 41.678 40.800 0.174 0.000 1.169 421 D HN 0.337 nan 8.370 nan 0.000 0.441 422 L N 2.167 123.588 121.223 0.330 0.000 2.319 422 L HA 0.192 4.532 4.340 -0.001 0.000 0.280 422 L C 0.808 177.798 176.870 0.200 0.000 1.099 422 L CA -0.587 54.402 54.840 0.249 0.000 0.828 422 L CB 0.963 43.196 42.059 0.289 0.000 1.150 422 L HN 0.384 nan 8.230 nan 0.000 0.442 423 S N 0.771 116.563 115.700 0.153 0.000 2.585 423 S HA 0.096 4.565 4.470 -0.001 0.000 0.273 423 S C 1.218 175.904 174.600 0.144 0.000 1.339 423 S CA -0.565 57.713 58.200 0.131 0.000 1.028 423 S CB 1.217 64.478 63.200 0.103 0.000 0.906 423 S HN 0.668 nan 8.310 nan 0.000 0.528 424 T N 0.966 115.601 114.554 0.135 0.000 2.685 424 T HA -0.212 4.138 4.350 -0.001 0.000 0.268 424 T C 1.598 176.383 174.700 0.141 0.000 1.034 424 T CA 1.854 64.043 62.100 0.149 0.000 1.149 424 T CB -0.567 68.382 68.868 0.135 0.000 0.860 424 T HN 0.828 nan 8.240 nan 0.000 0.449 425 E N 1.243 121.510 120.200 0.112 0.000 2.023 425 E HA -0.212 4.137 4.350 -0.001 0.000 0.196 425 E C 2.067 178.749 176.600 0.137 0.000 1.003 425 E CA 1.580 58.038 56.400 0.097 0.000 0.809 425 E CB -0.260 29.478 29.700 0.064 0.000 0.755 425 E HN 0.590 nan 8.360 nan 0.000 0.449 426 N N 0.191 118.977 118.700 0.143 0.000 2.223 426 N HA -0.173 4.566 4.740 -0.001 0.000 0.185 426 N C 1.869 177.464 175.510 0.142 0.000 1.016 426 N CA 1.015 54.163 53.050 0.164 0.000 0.863 426 N CB -0.055 38.503 38.487 0.118 0.000 0.983 426 N HN 0.260 nan 8.380 nan 0.000 0.429 427 E N 1.322 121.616 120.200 0.156 0.000 2.085 427 E HA -0.234 4.115 4.350 -0.001 0.000 0.194 427 E C 1.384 178.070 176.600 0.144 0.000 0.994 427 E CA 1.225 57.730 56.400 0.174 0.000 0.801 427 E CB 0.179 30.042 29.700 0.272 0.000 0.743 427 E HN 0.332 nan 8.360 nan 0.000 0.453 428 K N -0.311 120.187 120.400 0.164 0.000 2.062 428 K HA -0.114 4.205 4.320 -0.001 0.000 0.205 428 K C 2.098 178.801 176.600 0.170 0.000 1.051 428 K CA 0.986 57.362 56.287 0.149 0.000 0.941 428 K CB -0.292 32.290 32.500 0.136 0.000 0.719 428 K HN 0.114 nan 8.250 nan 0.000 0.440 429 F N 2.433 122.377 119.950 -0.010 0.000 2.051 429 F HA -0.181 4.345 4.527 -0.001 0.000 0.296 429 F C 1.992 177.745 175.800 -0.078 0.000 1.122 429 F CA 0.929 58.906 58.000 -0.040 0.000 1.201 429 F CB -0.841 38.139 39.000 -0.034 0.000 0.978 429 F HN -0.084 nan 8.300 nan 0.000 0.472 430 L N 1.010 122.116 121.223 -0.196 0.000 2.129 430 L HA -0.090 4.249 4.340 -0.001 0.000 0.212 430 L C 2.342 179.009 176.870 -0.339 0.000 1.087 430 L CA 2.276 56.901 54.840 -0.359 0.000 0.757 430 L CB -1.707 40.192 42.059 -0.267 0.000 0.896 430 L HN 0.225 nan 8.230 nan 0.000 0.434 431 G N -0.842 107.843 108.800 -0.192 0.000 2.418 431 G HA2 -0.316 3.643 3.960 -0.001 0.000 0.217 431 G HA3 -0.316 3.643 3.960 -0.001 0.000 0.217 431 G C 1.707 176.507 174.900 -0.168 0.000 1.158 431 G CA 0.826 45.815 45.100 -0.184 0.000 0.771 431 G HN 0.472 nan 8.290 nan 0.000 0.545 432 K N 0.016 120.380 120.400 -0.059 0.000 1.991 432 K HA -0.021 4.299 4.320 -0.001 0.000 0.212 432 K C 2.600 179.132 176.600 -0.113 0.000 1.049 432 K CA 1.189 57.474 56.287 -0.003 0.000 0.932 432 K CB -0.361 32.270 32.500 0.219 0.000 0.717 432 K HN 0.319 nan 8.250 nan 0.000 0.441 433 L N 0.785 121.863 121.223 -0.241 0.000 2.021 433 L HA -0.213 4.126 4.340 -0.001 0.000 0.215 433 L C 2.517 179.238 176.870 -0.247 0.000 1.074 433 L CA 1.511 56.173 54.840 -0.296 0.000 0.760 433 L CB -0.846 40.936 42.059 -0.462 0.000 0.889 433 L HN 0.238 nan 8.230 nan 0.000 0.433 434 V N -0.769 118.958 119.914 -0.311 0.000 3.141 434 V HA -0.177 3.942 4.120 -0.001 0.000 0.265 434 V C 2.526 178.517 176.094 -0.171 0.000 1.126 434 V CA 1.464 63.614 62.300 -0.249 0.000 1.141 434 V CB -0.572 30.883 31.823 -0.613 0.000 0.743 434 V HN 0.453 nan 8.190 nan 0.000 0.492 435 R N -0.261 120.126 120.500 -0.188 0.000 2.073 435 R HA -0.082 4.258 4.340 -0.001 0.000 0.229 435 R C 1.990 178.214 176.300 -0.126 0.000 1.120 435 R CA 1.831 57.846 56.100 -0.143 0.000 0.967 435 R CB -0.305 29.923 30.300 -0.120 0.000 0.862 435 R HN 0.586 nan 8.270 nan 0.000 0.436 436 D N 0.743 121.063 120.400 -0.133 0.000 2.088 436 D HA -0.186 4.453 4.640 -0.001 0.000 0.196 436 D C 1.685 177.867 176.300 -0.195 0.000 0.983 436 D CA 1.273 55.190 54.000 -0.137 0.000 0.846 436 D CB -0.326 40.401 40.800 -0.123 0.000 0.992 436 D HN 0.002 nan 8.370 nan 0.000 0.448 437 K N 0.172 120.407 120.400 -0.274 0.000 2.015 437 K HA -0.193 4.126 4.320 -0.001 0.000 0.216 437 K C 1.961 178.181 176.600 -0.632 0.000 1.052 437 K CA 1.530 57.513 56.287 -0.507 0.000 0.937 437 K CB -0.671 31.412 32.500 -0.695 0.000 0.719 437 K HN 0.278 nan 8.250 nan 0.000 0.446 438 Y N -0.309 119.892 120.300 -0.165 0.000 2.457 438 Y HA 0.193 4.743 4.550 -0.001 0.000 0.263 438 Y C 0.152 175.971 175.900 -0.135 0.000 1.164 438 Y CA 0.163 58.175 58.100 -0.145 0.000 1.274 438 Y CB 0.219 38.583 38.460 -0.160 0.000 1.097 438 Y HN 0.190 nan 8.280 nan 0.000 0.523 439 D N 0.623 120.990 120.400 -0.056 0.000 2.800 439 D HA -0.192 4.448 4.640 -0.001 0.000 0.232 439 D C -0.387 175.859 176.300 -0.089 0.000 1.137 439 D CA 1.338 55.292 54.000 -0.076 0.000 0.718 439 D CB -0.996 39.764 40.800 -0.066 0.000 1.084 439 D HN 0.302 nan 8.370 nan 0.000 0.432 440 T N -1.122 113.369 114.554 -0.106 0.000 2.909 440 T HA 0.340 4.690 4.350 -0.001 0.000 0.299 440 T C 0.228 174.796 174.700 -0.219 0.000 1.073 440 T CA -0.593 61.410 62.100 -0.162 0.000 0.999 440 T CB 1.505 70.307 68.868 -0.109 0.000 1.098 440 T HN -0.140 nan 8.240 nan 0.000 0.477 441 D N 1.237 121.404 120.400 -0.389 0.000 2.346 441 D HA 0.160 4.799 4.640 -0.001 0.000 0.206 441 D C -0.223 176.021 176.300 -0.093 0.000 1.001 441 D CA 0.460 54.194 54.000 -0.443 0.000 0.871 441 D CB 0.328 40.485 40.800 -1.071 0.000 0.943 441 D HN 0.338 nan 8.370 nan 0.000 0.518 442 F N 2.062 121.902 119.950 -0.184 0.000 2.507 442 F HA 0.417 4.944 4.527 -0.001 0.000 0.325 442 F C -1.375 174.528 175.800 0.171 0.000 1.116 442 F CA -1.350 56.718 58.000 0.113 0.000 0.930 442 F CB 0.819 39.943 39.000 0.208 0.000 1.146 442 F HN -0.174 nan 8.300 nan 0.000 0.447 443 Y N 5.260 125.291 120.300 -0.449 0.000 2.558 443 Y HA 0.684 5.233 4.550 -0.001 0.000 0.333 443 Y C -1.884 173.763 175.900 -0.421 0.000 1.125 443 Y CA -2.452 55.265 58.100 -0.638 0.000 1.039 443 Y CB 0.548 38.779 38.460 -0.381 0.000 1.331 443 Y HN 0.496 nan 8.280 nan 0.000 0.456 444 I N 3.976 124.148 120.570 -0.663 0.000 2.396 444 I HA 0.338 4.507 4.170 -0.001 0.000 0.292 444 I C -0.894 175.106 176.117 -0.194 0.000 0.999 444 I CA -0.832 60.200 61.300 -0.445 0.000 1.310 444 I CB 1.617 39.363 38.000 -0.424 0.000 1.404 444 I HN 0.602 nan 8.210 nan 0.000 0.496 445 L N 6.619 127.900 121.223 0.096 0.000 2.387 445 L HA 0.412 4.752 4.340 -0.001 0.000 0.259 445 L C -0.378 176.720 176.870 0.381 0.000 1.050 445 L CA -0.106 54.846 54.840 0.186 0.000 0.922 445 L CB 0.376 42.608 42.059 0.287 0.000 1.280 445 L HN 0.459 nan 8.230 nan 0.000 0.449 446 D N 2.727 123.290 120.400 0.272 0.000 2.329 446 D HA 0.203 4.843 4.640 -0.001 0.000 0.246 446 D C -0.089 176.412 176.300 0.334 0.000 1.111 446 D CA 0.024 54.244 54.000 0.366 0.000 0.941 446 D CB 1.070 42.017 40.800 0.245 0.000 1.169 446 D HN 0.269 nan 8.370 nan 0.000 0.441 447 K N 0.820 121.474 120.400 0.423 0.000 3.898 447 K HA -0.190 4.130 4.320 -0.001 0.000 0.282 447 K C -0.873 175.876 176.600 0.248 0.000 1.014 447 K CA 0.274 56.791 56.287 0.384 0.000 0.848 447 K CB -1.703 31.037 32.500 0.399 0.000 1.469 447 K HN 0.261 nan 8.250 nan 0.000 0.446 448 F N 1.229 121.236 119.950 0.096 0.000 2.418 448 F HA 0.269 4.796 4.527 -0.001 0.000 0.341 448 F C -1.310 174.282 175.800 -0.347 0.000 1.120 448 F CA -1.971 55.885 58.000 -0.240 0.000 1.232 448 F CB 0.583 39.449 39.000 -0.223 0.000 1.175 448 F HN 0.083 nan 8.300 nan 0.000 0.569 449 P HA -0.015 nan 4.420 nan 0.000 0.265 449 P C -0.626 176.552 177.300 -0.203 0.000 1.193 449 P CA 0.011 62.833 63.100 -0.463 0.000 0.765 449 P CB 0.507 32.044 31.700 -0.273 0.000 0.823 450 L N 3.626 124.745 121.223 -0.173 0.000 2.453 450 L HA 0.159 4.498 4.340 -0.001 0.000 0.261 450 L C 0.989 177.789 176.870 -0.117 0.000 1.179 450 L CA 0.621 55.404 54.840 -0.094 0.000 0.813 450 L CB -0.124 41.900 42.059 -0.059 0.000 1.110 450 L HN 0.484 nan 8.230 nan 0.000 0.466 451 E N 1.905 122.062 120.200 -0.073 0.000 4.273 451 E HA -0.227 4.122 4.350 -0.001 0.000 0.390 451 E C 0.309 176.870 176.600 -0.066 0.000 0.590 451 E CA 1.426 57.766 56.400 -0.100 0.000 1.435 451 E CB -1.841 27.773 29.700 -0.143 0.000 1.844 451 E HN 0.769 nan 8.360 nan 0.000 0.369 452 I N -2.601 117.940 120.570 -0.049 0.000 3.966 452 I HA 0.366 4.536 4.170 -0.001 0.000 0.324 452 I C 0.164 176.241 176.117 -0.066 0.000 1.517 452 I CA -0.472 60.810 61.300 -0.031 0.000 1.117 452 I CB 0.458 38.454 38.000 -0.006 0.000 1.190 452 I HN -0.219 nan 8.210 nan 0.000 0.466 453 R N 1.511 121.969 120.500 -0.069 0.000 2.854 453 R HA 0.650 4.990 4.340 -0.001 0.000 0.271 453 R C -2.778 173.437 176.300 -0.140 0.000 0.994 453 R CA -2.294 53.715 56.100 -0.151 0.000 0.945 453 R CB 0.546 30.742 30.300 -0.172 0.000 1.194 453 R HN -0.105 nan 8.270 nan 0.000 0.476 454 P HA 0.022 nan 4.420 nan 0.000 0.269 454 P C 0.725 177.573 177.300 -0.755 0.000 1.217 454 P CA -0.116 62.622 63.100 -0.603 0.000 0.783 454 P CB 0.204 31.189 31.700 -1.192 0.000 0.898 455 F N 0.928 120.376 119.950 -0.837 0.000 2.373 455 F HA -0.167 4.359 4.527 -0.001 0.000 0.300 455 F C 1.246 176.878 175.800 -0.281 0.000 1.080 455 F CA 0.697 58.226 58.000 -0.784 0.000 1.417 455 F CB -1.515 37.093 39.000 -0.654 0.000 1.070 455 F HN 0.321 nan 8.300 nan 0.000 0.546 456 Y N 0.062 119.716 120.300 -1.076 0.000 2.470 456 Y HA 0.457 5.007 4.550 -0.001 0.000 0.284 456 Y C -0.133 175.572 175.900 -0.324 0.000 1.188 456 Y CA -1.279 56.425 58.100 -0.660 0.000 1.269 456 Y CB -1.677 36.351 38.460 -0.720 0.000 1.094 456 Y HN -0.095 nan 8.280 nan 0.000 0.518 457 T N 2.815 117.139 114.554 -0.384 0.000 2.728 457 T HA 0.267 4.616 4.350 -0.001 0.000 0.296 457 T C -0.188 174.438 174.700 -0.124 0.000 0.940 457 T CA -0.509 61.455 62.100 -0.228 0.000 1.013 457 T CB 0.813 69.519 68.868 -0.270 0.000 0.912 457 T HN 0.329 nan 8.240 nan 0.000 0.484 458 M N 6.117 125.652 119.600 -0.108 0.000 2.268 458 M HA 0.247 4.726 4.480 -0.001 0.000 0.349 458 M C -2.485 173.788 176.300 -0.046 0.000 1.485 458 M CA -1.610 53.645 55.300 -0.076 0.000 1.094 458 M CB 0.223 32.765 32.600 -0.097 0.000 1.843 458 M HN 0.226 nan 8.290 nan 0.000 0.460 459 P HA 0.128 nan 4.420 nan 0.000 0.274 459 P C -1.510 175.821 177.300 0.052 0.000 1.237 459 P CA -0.345 62.772 63.100 0.027 0.000 0.793 459 P CB 0.406 32.123 31.700 0.029 0.000 0.977 460 D N 2.002 122.460 120.400 0.098 0.000 2.383 460 D HA 0.040 4.680 4.640 -0.001 0.000 0.252 460 D C -1.160 175.193 176.300 0.089 0.000 1.166 460 D CA -1.605 52.467 54.000 0.121 0.000 0.879 460 D CB 0.446 41.349 40.800 0.173 0.000 1.164 460 D HN 0.178 nan 8.370 nan 0.000 0.462 461 P HA -0.223 nan 4.420 nan 0.000 0.214 461 P C 0.953 178.285 177.300 0.053 0.000 1.163 461 P CA 1.322 64.461 63.100 0.065 0.000 0.883 461 P CB -0.055 31.688 31.700 0.071 0.000 0.788 462 A N 0.832 123.683 122.820 0.052 0.000 1.844 462 A HA -0.167 4.153 4.320 -0.001 0.000 0.214 462 A C 1.494 179.094 177.584 0.027 0.000 1.217 462 A CA 1.555 53.610 52.037 0.031 0.000 0.644 462 A CB -1.547 17.465 19.000 0.019 0.000 0.850 462 A HN 0.248 nan 8.150 nan 0.000 0.456 463 N N 0.512 119.224 118.700 0.020 0.000 2.426 463 N HA 0.253 4.992 4.740 -0.001 0.000 0.257 463 N C -2.432 173.131 175.510 0.089 0.000 1.002 463 N CA -1.942 51.126 53.050 0.030 0.000 0.942 463 N CB 1.714 40.180 38.487 -0.036 0.000 1.112 463 N HN 0.136 nan 8.380 nan 0.000 0.499 464 P HA 0.064 nan 4.420 nan 0.000 0.255 464 P C 0.401 177.742 177.300 0.067 0.000 1.301 464 P CA 0.469 63.611 63.100 0.071 0.000 0.817 464 P CB 0.306 32.028 31.700 0.037 0.000 1.259 465 K N -1.053 119.429 120.400 0.138 0.000 2.374 465 K HA 0.100 4.420 4.320 -0.001 0.000 0.196 465 K C -0.195 176.481 176.600 0.127 0.000 1.023 465 K CA 0.064 56.369 56.287 0.030 0.000 1.103 465 K CB 0.145 32.594 32.500 -0.085 0.000 0.848 465 K HN -0.031 nan 8.250 nan 0.000 0.528 466 Y N -0.520 119.787 120.300 0.012 0.000 2.562 466 Y HA 0.367 4.917 4.550 -0.001 0.000 0.343 466 Y C 0.076 176.005 175.900 0.049 0.000 1.025 466 Y CA -1.573 56.567 58.100 0.068 0.000 1.082 466 Y CB 1.990 40.527 38.460 0.128 0.000 1.264 466 Y HN -0.112 nan 8.280 nan 0.000 0.478 467 S N -0.668 115.136 115.700 0.173 0.000 2.600 467 S HA 0.416 4.886 4.470 -0.001 0.000 0.300 467 S C -0.359 174.308 174.600 0.111 0.000 1.087 467 S CA -1.224 57.031 58.200 0.092 0.000 0.965 467 S CB 1.374 64.583 63.200 0.015 0.000 1.089 467 S HN 0.665 nan 8.310 nan 0.000 0.496 468 N N 1.219 119.908 118.700 -0.018 0.000 2.441 468 N HA 0.079 4.818 4.740 -0.001 0.000 0.225 468 N C 0.174 175.573 175.510 -0.186 0.000 1.208 468 N CA -0.258 52.665 53.050 -0.211 0.000 0.847 468 N CB 0.096 38.182 38.487 -0.667 0.000 1.121 468 N HN 0.645 nan 8.380 nan 0.000 0.479 469 S N 0.446 116.186 115.700 0.068 0.000 2.686 469 S HA 0.527 4.996 4.470 -0.001 0.000 0.270 469 S C -0.446 174.416 174.600 0.436 0.000 1.194 469 S CA -0.498 57.734 58.200 0.053 0.000 0.990 469 S CB 0.573 63.742 63.200 -0.052 0.000 1.029 469 S HN 0.369 nan 8.310 nan 0.000 0.560 470 Y N -3.291 117.142 120.300 0.222 0.000 2.721 470 Y HA 0.648 5.198 4.550 -0.001 0.000 0.357 470 Y C -2.131 173.939 175.900 0.282 0.000 1.183 470 Y CA -1.276 57.075 58.100 0.419 0.000 1.231 470 Y CB 0.109 38.803 38.460 0.390 0.000 1.390 470 Y HN 0.512 nan 8.280 nan 0.000 0.488 471 D N 1.179 121.937 120.400 0.597 0.000 2.490 471 D HA 0.637 5.277 4.640 -0.001 0.000 0.232 471 D C -1.366 175.294 176.300 0.600 0.000 1.053 471 D CA -0.298 53.895 54.000 0.321 0.000 0.914 471 D CB 1.860 42.679 40.800 0.031 0.000 1.431 471 D HN 0.317 nan 8.370 nan 0.000 0.483 472 F N 0.366 120.267 119.950 -0.082 0.000 2.507 472 F HA 0.609 5.135 4.527 -0.001 0.000 0.327 472 F C -0.386 175.264 175.800 -0.249 0.000 1.068 472 F CA -1.041 56.988 58.000 0.049 0.000 0.965 472 F CB 0.930 39.995 39.000 0.108 0.000 1.192 472 F HN 0.114 nan 8.300 nan 0.000 0.476 473 F N 2.056 122.106 119.950 0.166 0.000 2.569 473 F HA 0.614 5.140 4.527 -0.001 0.000 0.312 473 F C -0.432 175.535 175.800 0.278 0.000 1.109 473 F CA -0.713 57.367 58.000 0.132 0.000 0.919 473 F CB 2.049 41.077 39.000 0.047 0.000 1.211 473 F HN 0.145 nan 8.300 nan 0.000 0.446 474 M N 2.607 122.369 119.600 0.270 0.000 2.395 474 M HA 0.450 4.930 4.480 -0.001 0.000 0.307 474 M C -0.035 176.294 176.300 0.049 0.000 1.091 474 M CA -0.771 54.703 55.300 0.290 0.000 0.919 474 M CB 2.312 35.109 32.600 0.328 0.000 1.662 474 M HN 0.599 nan 8.290 nan 0.000 0.440 475 R N 1.528 122.148 120.500 0.200 0.000 3.301 475 R HA -0.238 4.102 4.340 -0.001 0.000 0.249 475 R C 0.692 177.007 176.300 0.026 0.000 0.964 475 R CA 0.715 56.879 56.100 0.106 0.000 0.653 475 R CB -2.252 28.154 30.300 0.177 0.000 1.043 475 R HN 1.254 nan 8.270 nan 0.000 0.454 476 G N -0.913 107.949 108.800 0.104 0.000 2.184 476 G HA2 -0.333 3.626 3.960 -0.001 0.000 0.264 476 G HA3 -0.333 3.626 3.960 -0.001 0.000 0.264 476 G C -0.027 174.996 174.900 0.204 0.000 0.975 476 G CA 0.878 46.063 45.100 0.141 0.000 0.642 476 G HN 0.545 nan 8.290 nan 0.000 0.536 477 E N 0.057 120.268 120.200 0.019 0.000 2.299 477 E HA 0.427 4.777 4.350 -0.001 0.000 0.265 477 E C -0.318 176.209 176.600 -0.123 0.000 0.911 477 E CA -0.931 55.438 56.400 -0.053 0.000 0.789 477 E CB 1.713 31.165 29.700 -0.413 0.000 1.246 477 E HN 0.326 nan 8.360 nan 0.000 0.427 478 E N 2.182 122.290 120.200 -0.154 0.000 2.415 478 E HA -0.005 4.345 4.350 -0.001 0.000 0.260 478 E C 0.338 176.851 176.600 -0.146 0.000 1.016 478 E CA 0.176 56.330 56.400 -0.410 0.000 0.924 478 E CB 0.261 29.766 29.700 -0.325 0.000 0.961 478 E HN 0.560 nan 8.360 nan 0.000 0.459 479 I N 2.564 123.062 120.570 -0.120 0.000 4.240 479 I HA 0.376 4.546 4.170 -0.001 0.000 0.331 479 I C -0.410 175.731 176.117 0.040 0.000 1.381 479 I CA -0.383 60.954 61.300 0.062 0.000 1.136 479 I CB 0.553 38.658 38.000 0.175 0.000 1.137 479 I HN 0.371 nan 8.210 nan 0.000 0.411 480 L N -0.268 120.925 121.223 -0.050 0.000 2.582 480 L HA 0.693 5.032 4.340 -0.001 0.000 0.257 480 L C -1.582 175.181 176.870 -0.177 0.000 0.974 480 L CA -0.368 54.419 54.840 -0.089 0.000 0.851 480 L CB 2.345 44.308 42.059 -0.160 0.000 1.424 480 L HN -0.012 nan 8.230 nan 0.000 0.412 481 S N 1.102 116.676 115.700 -0.210 0.000 2.677 481 S HA 0.873 5.342 4.470 -0.001 0.000 0.283 481 S C -0.585 173.802 174.600 -0.355 0.000 1.159 481 S CA 0.124 58.150 58.200 -0.289 0.000 1.001 481 S CB 1.575 64.626 63.200 -0.249 0.000 1.032 481 S HN 1.023 nan 8.310 nan 0.000 0.487 482 G N 1.853 110.239 108.800 -0.690 0.000 2.949 482 G HA2 0.979 4.938 3.960 -0.001 0.000 0.285 482 G HA3 0.979 4.938 3.960 -0.001 0.000 0.285 482 G C -0.788 173.486 174.900 -1.044 0.000 1.395 482 G CA -0.121 44.477 45.100 -0.838 0.000 0.901 482 G HN 1.322 nan 8.290 nan 0.000 0.519 483 A N -1.318 121.192 122.820 -0.518 0.000 2.375 483 A HA 0.700 5.020 4.320 -0.001 0.000 0.299 483 A C -1.693 175.914 177.584 0.038 0.000 1.044 483 A CA -0.339 51.591 52.037 -0.178 0.000 0.585 483 A CB 0.820 19.711 19.000 -0.180 0.000 1.438 483 A HN 0.908 nan 8.150 nan 0.000 0.574 484 Q N 0.940 120.679 119.800 -0.101 0.000 2.309 484 Q HA 0.473 4.812 4.340 -0.001 0.000 0.270 484 Q C -0.800 175.109 176.000 -0.151 0.000 1.023 484 Q CA -0.814 54.935 55.803 -0.091 0.000 0.758 484 Q CB 0.999 29.652 28.738 -0.141 0.000 1.247 484 Q HN 0.745 nan 8.270 nan 0.000 0.455 485 R N 3.260 123.622 120.500 -0.229 0.000 2.577 485 R HA 0.368 4.707 4.340 -0.001 0.000 0.269 485 R C 0.225 176.348 176.300 -0.296 0.000 1.084 485 R CA -0.434 55.556 56.100 -0.183 0.000 1.163 485 R CB 0.315 30.569 30.300 -0.075 0.000 1.100 485 R HN 0.650 nan 8.270 nan 0.000 0.547 486 I N 3.505 123.971 120.570 -0.174 0.000 2.260 486 I HA 0.026 4.196 4.170 -0.001 0.000 0.297 486 I C 1.734 177.659 176.117 -0.320 0.000 1.143 486 I CA -0.092 61.106 61.300 -0.171 0.000 1.271 486 I CB -0.056 37.887 38.000 -0.095 0.000 1.461 486 I HN 0.717 nan 8.210 nan 0.000 0.530 487 H N 1.774 120.571 119.070 -0.455 0.000 2.546 487 H HA 0.029 4.585 4.556 -0.001 0.000 0.277 487 H C 0.184 175.179 175.328 -0.555 0.000 1.004 487 H CA -0.380 55.287 56.048 -0.635 0.000 1.231 487 H CB 0.018 29.653 29.762 -0.212 0.000 1.382 487 H HN 0.457 nan 8.280 nan 0.000 0.580 488 D N 1.053 121.344 120.400 -0.182 0.000 2.352 488 D HA -0.057 4.582 4.640 -0.001 0.000 0.245 488 D C 1.310 177.525 176.300 -0.141 0.000 1.224 488 D CA -0.162 53.724 54.000 -0.190 0.000 0.879 488 D CB 0.337 41.078 40.800 -0.098 0.000 1.057 488 D HN 0.340 nan 8.370 nan 0.000 0.491 489 H N 3.708 122.673 119.070 -0.174 0.000 2.394 489 H HA -0.274 4.282 4.556 -0.001 0.000 0.297 489 H C 1.502 176.807 175.328 -0.038 0.000 1.113 489 H CA 1.697 57.706 56.048 -0.064 0.000 1.277 489 H CB 0.455 30.230 29.762 0.021 0.000 1.370 489 H HN 0.550 nan 8.280 nan 0.000 0.506 490 A N 1.153 123.954 122.820 -0.032 0.000 1.841 490 A HA -0.134 4.185 4.320 -0.001 0.000 0.214 490 A C 2.460 179.999 177.584 -0.076 0.000 1.195 490 A CA 1.292 53.288 52.037 -0.068 0.000 0.611 490 A CB -0.944 18.049 19.000 -0.012 0.000 0.835 490 A HN 0.415 nan 8.150 nan 0.000 0.443 491 L N -0.602 120.591 121.223 -0.050 0.000 2.079 491 L HA -0.143 4.197 4.340 -0.001 0.000 0.210 491 L C 2.203 179.057 176.870 -0.026 0.000 1.081 491 L CA 2.025 56.849 54.840 -0.028 0.000 0.752 491 L CB -0.795 41.257 42.059 -0.011 0.000 0.896 491 L HN 0.353 nan 8.230 nan 0.000 0.433 492 L N -0.285 120.903 121.223 -0.058 0.000 1.990 492 L HA -0.283 4.056 4.340 -0.001 0.000 0.213 492 L C 2.556 179.439 176.870 0.022 0.000 1.072 492 L CA 2.074 56.906 54.840 -0.015 0.000 0.755 492 L CB -0.776 41.238 42.059 -0.075 0.000 0.889 492 L HN 0.444 nan 8.230 nan 0.000 0.432 493 Q N -1.005 118.745 119.800 -0.083 0.000 2.167 493 Q HA -0.249 4.090 4.340 -0.001 0.000 0.202 493 Q C 2.152 178.137 176.000 -0.026 0.000 0.970 493 Q CA 1.664 57.419 55.803 -0.081 0.000 0.855 493 Q CB -0.120 28.508 28.738 -0.183 0.000 0.911 493 Q HN 0.652 nan 8.270 nan 0.000 0.438 494 E N 0.520 120.709 120.200 -0.018 0.000 2.051 494 E HA -0.198 4.151 4.350 -0.001 0.000 0.192 494 E C 1.907 178.534 176.600 0.045 0.000 0.991 494 E CA 0.857 57.261 56.400 0.006 0.000 0.799 494 E CB 0.211 29.913 29.700 0.003 0.000 0.748 494 E HN 0.153 nan 8.360 nan 0.000 0.449 495 R N -0.106 120.439 120.500 0.074 0.000 2.096 495 R HA -0.099 4.240 4.340 -0.001 0.000 0.235 495 R C 2.409 178.829 176.300 0.199 0.000 1.127 495 R CA 1.283 57.469 56.100 0.144 0.000 0.968 495 R CB -0.450 29.934 30.300 0.140 0.000 0.861 495 R HN 0.402 nan 8.270 nan 0.000 0.440 496 M N 0.789 120.468 119.600 0.131 0.000 2.065 496 M HA -0.174 4.305 4.480 -0.001 0.000 0.259 496 M C 2.017 178.346 176.300 0.048 0.000 1.069 496 M CA 1.668 56.985 55.300 0.029 0.000 1.110 496 M CB -0.235 32.317 32.600 -0.079 0.000 1.328 496 M HN -0.097 nan 8.290 nan 0.000 0.405 497 K N 0.379 120.799 120.400 0.034 0.000 2.103 497 K HA -0.099 4.221 4.320 -0.001 0.000 0.207 497 K C 1.992 178.622 176.600 0.051 0.000 1.048 497 K CA 1.601 57.904 56.287 0.026 0.000 0.930 497 K CB -0.946 31.560 32.500 0.011 0.000 0.716 497 K HN 0.371 nan 8.250 nan 0.000 0.444 498 A N 1.585 124.456 122.820 0.085 0.000 1.865 498 A HA -0.188 4.132 4.320 -0.001 0.000 0.217 498 A C 1.808 179.428 177.584 0.059 0.000 1.191 498 A CA 1.373 53.453 52.037 0.072 0.000 0.623 498 A CB -0.855 18.212 19.000 0.110 0.000 0.826 498 A HN 0.406 nan 8.150 nan 0.000 0.444 499 H N -0.942 118.139 119.070 0.019 0.000 2.553 499 H HA 0.160 4.715 4.556 -0.001 0.000 0.269 499 H C 1.699 177.023 175.328 -0.008 0.000 1.011 499 H CA 0.412 56.471 56.048 0.017 0.000 1.150 499 H CB -0.193 29.603 29.762 0.057 0.000 1.339 499 H HN 0.709 nan 8.280 nan 0.000 0.604 500 G N 0.770 109.616 108.800 0.077 0.000 2.196 500 G HA2 -0.313 3.646 3.960 -0.001 0.000 0.268 500 G HA3 -0.313 3.646 3.960 -0.001 0.000 0.268 500 G C 0.533 175.439 174.900 0.011 0.000 0.975 500 G CA 0.563 45.680 45.100 0.030 0.000 0.648 500 G HN 0.169 nan 8.290 nan 0.000 0.538 501 L N 0.732 121.956 121.223 0.001 0.000 2.615 501 L HA 0.733 5.072 4.340 -0.001 0.000 0.155 501 L C 1.443 178.278 176.870 -0.059 0.000 1.194 501 L CA 1.343 56.148 54.840 -0.060 0.000 1.826 501 L CB -0.183 41.777 42.059 -0.165 0.000 2.324 501 L HN 1.144 nan 8.230 nan 0.000 0.520 502 S N -2.983 112.665 115.700 -0.088 0.000 2.714 502 S HA 0.230 4.699 4.470 -0.001 0.000 0.297 502 S C -2.546 172.021 174.600 -0.056 0.000 0.993 502 S CA -0.702 57.463 58.200 -0.057 0.000 0.844 502 S CB 0.798 63.979 63.200 -0.032 0.000 1.043 502 S HN 0.337 nan 8.310 nan 0.000 0.457 503 P HA -0.024 nan 4.420 nan 0.000 0.234 503 P C 1.047 178.355 177.300 0.012 0.000 1.167 503 P CA 0.835 63.933 63.100 -0.004 0.000 0.763 503 P CB 0.165 31.866 31.700 0.002 0.000 0.835 504 E N 0.688 120.888 120.200 0.000 0.000 2.110 504 E HA -0.135 4.214 4.350 -0.001 0.000 0.193 504 E C 0.918 177.522 176.600 0.006 0.000 0.988 504 E CA 0.265 56.669 56.400 0.007 0.000 0.804 504 E CB -0.299 29.402 29.700 0.001 0.000 0.745 504 E HN 0.201 nan 8.360 nan 0.000 0.458 505 D N -0.089 120.307 120.400 -0.006 0.000 2.506 505 D HA -0.071 4.568 4.640 -0.001 0.000 0.234 505 D C -1.652 174.652 176.300 0.006 0.000 1.143 505 D CA -1.085 52.909 54.000 -0.011 0.000 0.871 505 D CB 1.189 41.970 40.800 -0.031 0.000 1.190 505 D HN 0.001 nan 8.370 nan 0.000 0.459 506 P HA -0.096 nan 4.420 nan 0.000 0.214 506 P C 1.276 178.591 177.300 0.024 0.000 1.163 506 P CA 1.528 64.636 63.100 0.014 0.000 0.883 506 P CB -0.004 31.699 31.700 0.004 0.000 0.788 507 G N -0.535 108.264 108.800 -0.000 0.000 2.442 507 G HA2 -0.214 3.746 3.960 -0.001 0.000 0.219 507 G HA3 -0.214 3.746 3.960 -0.001 0.000 0.219 507 G C 1.454 176.424 174.900 0.117 0.000 1.141 507 G CA 0.626 45.734 45.100 0.014 0.000 0.763 507 G HN 0.218 nan 8.290 nan 0.000 0.554 508 L N -0.098 121.197 121.223 0.120 0.000 2.127 508 L HA 0.050 4.390 4.340 -0.001 0.000 0.203 508 L C 2.740 179.728 176.870 0.196 0.000 1.080 508 L CA 0.932 55.899 54.840 0.212 0.000 0.768 508 L CB -0.445 41.670 42.059 0.093 0.000 0.924 508 L HN 0.168 nan 8.230 nan 0.000 0.444 509 K N 1.180 121.645 120.400 0.108 0.000 2.030 509 K HA -0.308 4.012 4.320 -0.001 0.000 0.222 509 K C 1.515 178.155 176.600 0.067 0.000 1.056 509 K CA 2.750 59.085 56.287 0.081 0.000 0.957 509 K CB -0.302 32.232 32.500 0.056 0.000 0.727 509 K HN 0.230 nan 8.250 nan 0.000 0.452 510 D N -0.765 119.678 120.400 0.072 0.000 2.149 510 D HA -0.177 4.463 4.640 -0.001 0.000 0.198 510 D C 1.705 178.000 176.300 -0.008 0.000 0.990 510 D CA 1.296 55.314 54.000 0.031 0.000 0.839 510 D CB -0.354 40.480 40.800 0.056 0.000 0.948 510 D HN 0.372 nan 8.370 nan 0.000 0.460 511 Y N 0.848 121.114 120.300 -0.058 0.000 2.145 511 Y HA -0.254 4.295 4.550 -0.001 0.000 0.286 511 Y C 2.307 178.046 175.900 -0.268 0.000 1.145 511 Y CA 1.132 59.132 58.100 -0.167 0.000 1.148 511 Y CB -0.917 37.486 38.460 -0.095 0.000 0.981 511 Y HN 0.166 nan 8.280 nan 0.000 0.507 512 C N 1.607 120.811 119.300 -0.161 0.000 2.581 512 C HA -0.204 4.255 4.460 -0.001 0.000 0.287 512 C C 2.592 177.572 174.990 -0.018 0.000 1.241 512 C CA 2.092 61.076 59.018 -0.056 0.000 1.747 512 C CB -1.574 26.233 27.740 0.112 0.000 2.090 512 C HN 0.803 nan 8.230 nan 0.000 0.460 513 D N 0.325 120.692 120.400 -0.056 0.000 2.351 513 D HA 0.048 4.688 4.640 -0.001 0.000 0.216 513 D C 1.968 177.829 176.300 -0.732 0.000 0.968 513 D CA 1.196 55.018 54.000 -0.296 0.000 0.899 513 D CB -0.882 39.834 40.800 -0.140 0.000 0.907 513 D HN 0.605 nan 8.370 nan 0.000 0.514 514 G N -0.671 107.685 108.800 -0.741 0.000 2.498 514 G HA2 -0.212 3.747 3.960 -0.001 0.000 0.219 514 G HA3 -0.212 3.747 3.960 -0.001 0.000 0.219 514 G C 0.972 175.312 174.900 -0.934 0.000 1.119 514 G CA 0.200 44.702 45.100 -0.998 0.000 0.766 514 G HN 0.206 nan 8.290 nan 0.000 0.552 515 F N 1.906 121.558 119.950 -0.497 0.000 2.259 515 F HA 0.021 4.547 4.527 -0.001 0.000 0.298 515 F C 2.859 178.468 175.800 -0.319 0.000 1.088 515 F CA 0.903 58.714 58.000 -0.315 0.000 1.358 515 F CB -0.443 38.477 39.000 -0.133 0.000 1.040 515 F HN 0.068 nan 8.300 nan 0.000 0.505 516 S N -0.709 114.779 115.700 -0.353 0.000 2.420 516 S HA -0.224 4.246 4.470 -0.001 0.000 0.237 516 S C 1.298 175.994 174.600 0.160 0.000 1.023 516 S CA 0.992 59.090 58.200 -0.170 0.000 0.991 516 S CB -0.711 62.391 63.200 -0.163 0.000 0.792 516 S HN 0.350 nan 8.310 nan 0.000 0.488 517 Y N 1.684 121.929 120.300 -0.091 0.000 2.519 517 Y HA 0.395 4.945 4.550 -0.001 0.000 0.311 517 Y C 1.528 177.407 175.900 -0.036 0.000 1.207 517 Y CA -1.122 56.938 58.100 -0.067 0.000 1.289 517 Y CB -1.485 36.928 38.460 -0.078 0.000 1.059 517 Y HN 0.247 nan 8.280 nan 0.000 0.507 518 G N 0.312 109.181 108.800 0.115 0.000 3.445 518 G HA2 -0.168 3.792 3.960 -0.001 0.000 0.634 518 G HA3 -0.168 3.792 3.960 -0.001 0.000 0.634 518 G C -0.726 174.225 174.900 0.084 0.000 0.909 518 G CA -0.578 44.565 45.100 0.072 0.000 0.740 518 G HN 0.511 nan 8.290 nan 0.000 0.441 519 C N 5.347 124.712 119.300 0.108 0.000 2.634 519 C HA 0.954 5.413 4.460 -0.001 0.000 0.313 519 C C -1.958 173.109 174.990 0.129 0.000 1.198 519 C CA -1.283 57.829 59.018 0.156 0.000 1.605 519 C CB 1.338 29.301 27.740 0.373 0.000 2.196 519 C HN 0.842 nan 8.230 nan 0.000 0.486 520 P HA 0.493 nan 4.420 nan 0.000 0.283 520 P C -2.850 174.607 177.300 0.262 0.000 1.278 520 P CA -1.398 61.786 63.100 0.140 0.000 0.834 520 P CB 0.565 32.287 31.700 0.036 0.000 1.150 521 P HA 0.098 nan 4.420 nan 0.000 0.276 521 P C -0.984 175.802 177.300 -0.858 0.000 1.235 521 P CA 0.552 63.282 63.100 -0.617 0.000 0.772 521 P CB 0.420 31.673 31.700 -0.744 0.000 0.871 522 H N 1.328 120.063 119.070 -0.558 0.000 2.980 522 H HA 0.842 5.398 4.556 -0.001 0.000 0.367 522 H C -1.762 173.631 175.328 0.109 0.000 1.206 522 H CA -1.272 54.657 56.048 -0.199 0.000 1.126 522 H CB 1.719 31.446 29.762 -0.059 0.000 1.838 522 H HN 0.566 nan 8.280 nan 0.000 0.552 523 A N 0.309 123.305 122.820 0.293 0.000 2.602 523 A HA 0.886 5.206 4.320 -0.001 0.000 0.290 523 A C -0.416 177.366 177.584 0.330 0.000 1.114 523 A CA -0.252 51.970 52.037 0.308 0.000 0.683 523 A CB 1.878 21.145 19.000 0.445 0.000 1.281 523 A HN 1.393 nan 8.150 nan 0.000 0.416 524 G N -1.633 107.345 108.800 0.296 0.000 2.348 524 G HA2 0.801 4.760 3.960 -0.001 0.000 0.296 524 G HA3 0.801 4.760 3.960 -0.001 0.000 0.296 524 G C -0.361 174.642 174.900 0.171 0.000 1.258 524 G CA 0.372 45.629 45.100 0.262 0.000 0.868 524 G HN 2.324 nan 8.290 nan 0.000 0.488 525 G N -2.104 106.760 108.800 0.106 0.000 2.466 525 G HA2 0.708 4.668 3.960 -0.001 0.000 0.291 525 G HA3 0.708 4.668 3.960 -0.001 0.000 0.291 525 G C -0.704 174.207 174.900 0.019 0.000 1.460 525 G CA 0.501 45.598 45.100 -0.005 0.000 0.791 525 G HN 1.695 nan 8.290 nan 0.000 0.505 526 G N -0.537 108.252 108.800 -0.018 0.000 2.530 526 G HA2 0.638 4.598 3.960 -0.001 0.000 0.316 526 G HA3 0.638 4.598 3.960 -0.001 0.000 0.316 526 G C -0.484 174.421 174.900 0.007 0.000 1.298 526 G CA -0.645 44.465 45.100 0.017 0.000 0.948 526 G HN 0.653 nan 8.290 nan 0.000 0.486 527 I N 1.145 121.733 120.570 0.029 0.000 2.498 527 I HA 0.485 4.655 4.170 -0.001 0.000 0.301 527 I C 0.898 177.029 176.117 0.024 0.000 0.984 527 I CA -0.862 60.466 61.300 0.046 0.000 1.204 527 I CB 2.139 40.170 38.000 0.051 0.000 1.362 527 I HN 0.502 nan 8.210 nan 0.000 0.471 528 G N 4.484 113.291 108.800 0.011 0.000 2.329 528 G HA2 0.341 4.301 3.960 -0.001 0.000 0.309 528 G HA3 0.341 4.301 3.960 -0.001 0.000 0.309 528 G C 0.644 175.535 174.900 -0.014 0.000 1.110 528 G CA -0.480 44.611 45.100 -0.015 0.000 0.923 528 G HN 0.733 nan 8.290 nan 0.000 0.430 529 L N 1.888 123.110 121.223 -0.001 0.000 2.042 529 L HA -0.119 4.220 4.340 -0.001 0.000 0.210 529 L C 2.609 179.445 176.870 -0.057 0.000 1.076 529 L CA 1.613 56.419 54.840 -0.056 0.000 0.749 529 L CB 0.062 42.082 42.059 -0.065 0.000 0.893 529 L HN 0.530 nan 8.230 nan 0.000 0.432 530 E N -0.235 119.939 120.200 -0.043 0.000 2.072 530 E HA -0.183 4.166 4.350 -0.001 0.000 0.191 530 E C 2.214 178.707 176.600 -0.178 0.000 0.985 530 E CA 1.101 57.447 56.400 -0.090 0.000 0.801 530 E CB -0.118 29.547 29.700 -0.058 0.000 0.750 530 E HN 0.374 nan 8.360 nan 0.000 0.452 531 R N 0.194 120.585 120.500 -0.182 0.000 2.081 531 R HA -0.097 4.242 4.340 -0.001 0.000 0.235 531 R C 2.320 178.578 176.300 -0.070 0.000 1.131 531 R CA 1.274 57.225 56.100 -0.248 0.000 0.960 531 R CB -0.647 29.669 30.300 0.026 0.000 0.856 531 R HN 0.092 nan 8.270 nan 0.000 0.436 532 V N 0.558 120.503 119.914 0.053 0.000 2.233 532 V HA -0.242 3.877 4.120 -0.001 0.000 0.247 532 V C 2.299 178.427 176.094 0.055 0.000 1.050 532 V CA 1.911 64.291 62.300 0.134 0.000 1.010 532 V CB -0.532 31.355 31.823 0.107 0.000 0.637 532 V HN 0.194 nan 8.190 nan 0.000 0.444 533 V N -0.488 119.388 119.914 -0.063 0.000 2.490 533 V HA -0.316 3.804 4.120 -0.001 0.000 0.250 533 V C 2.229 178.254 176.094 -0.115 0.000 1.061 533 V CA 2.575 64.813 62.300 -0.103 0.000 1.064 533 V CB -0.154 31.559 31.823 -0.184 0.000 0.670 533 V HN 0.590 nan 8.190 nan 0.000 0.461 534 M N -0.538 118.925 119.600 -0.228 0.000 2.139 534 M HA -0.185 4.294 4.480 -0.001 0.000 0.260 534 M C 2.099 178.288 176.300 -0.184 0.000 1.078 534 M CA 2.688 57.786 55.300 -0.336 0.000 1.106 534 M CB -0.464 31.746 32.600 -0.650 0.000 1.275 534 M HN 0.332 nan 8.290 nan 0.000 0.425 535 F N -0.327 119.654 119.950 0.053 0.000 2.154 535 F HA -0.247 4.279 4.527 -0.001 0.000 0.301 535 F C 2.361 178.197 175.800 0.061 0.000 1.087 535 F CA 1.575 59.630 58.000 0.091 0.000 1.274 535 F CB -1.730 37.356 39.000 0.143 0.000 1.009 535 F HN 0.326 nan 8.300 nan 0.000 0.485 536 Y N 0.816 121.148 120.300 0.054 0.000 2.081 536 Y HA -0.205 4.345 4.550 -0.001 0.000 0.280 536 Y C 1.893 177.764 175.900 -0.048 0.000 1.163 536 Y CA 1.788 59.784 58.100 -0.174 0.000 1.135 536 Y CB -0.442 37.897 38.460 -0.201 0.000 0.970 536 Y HN -0.013 nan 8.280 nan 0.000 0.498 537 L N -0.091 121.172 121.223 0.068 0.000 2.611 537 L HA 0.078 4.418 4.340 -0.001 0.000 0.229 537 L C 0.582 177.440 176.870 -0.020 0.000 1.137 537 L CA 0.681 55.521 54.840 0.000 0.000 0.901 537 L CB -0.306 41.750 42.059 -0.004 0.000 1.098 537 L HN 0.161 nan 8.230 nan 0.000 0.456 538 D N -0.219 120.197 120.400 0.025 0.000 3.039 538 D HA -0.202 4.437 4.640 -0.001 0.000 0.222 538 D C 1.125 177.417 176.300 -0.013 0.000 1.179 538 D CA 0.414 54.449 54.000 0.059 0.000 0.880 538 D CB -0.436 40.411 40.800 0.077 0.000 1.115 538 D HN 0.046 nan 8.370 nan 0.000 0.416 539 L N -0.469 120.673 121.223 -0.135 0.000 2.563 539 L HA -0.165 4.175 4.340 -0.001 0.000 0.230 539 L C 2.088 178.879 176.870 -0.132 0.000 1.162 539 L CA 2.012 56.691 54.840 -0.269 0.000 0.812 539 L CB -1.003 40.838 42.059 -0.364 0.000 0.935 539 L HN 0.297 nan 8.230 nan 0.000 0.451 540 K N -1.718 118.668 120.400 -0.024 0.000 3.580 540 K HA -0.247 4.073 4.320 -0.001 0.000 0.288 540 K C 0.499 177.134 176.600 0.058 0.000 1.160 540 K CA 1.647 57.961 56.287 0.045 0.000 1.053 540 K CB -0.898 31.628 32.500 0.042 0.000 1.362 540 K HN 0.421 nan 8.250 nan 0.000 0.436 541 N N -0.413 118.280 118.700 -0.012 0.000 2.336 541 N HA 0.244 4.983 4.740 -0.001 0.000 0.290 541 N C 0.323 175.794 175.510 -0.065 0.000 1.058 541 N CA -0.230 52.829 53.050 0.015 0.000 0.865 541 N CB 1.311 39.816 38.487 0.031 0.000 1.581 541 N HN 0.055 nan 8.380 nan 0.000 0.480 542 I N 3.209 123.736 120.570 -0.072 0.000 2.163 542 I HA -0.260 3.910 4.170 -0.001 0.000 0.243 542 I C 2.078 178.157 176.117 -0.062 0.000 1.085 542 I CA 1.281 62.509 61.300 -0.120 0.000 1.347 542 I CB 0.184 38.112 38.000 -0.119 0.000 1.044 542 I HN 0.582 nan 8.210 nan 0.000 0.408 543 R N 0.129 120.622 120.500 -0.012 0.000 2.134 543 R HA -0.280 4.059 4.340 -0.001 0.000 0.248 543 R C 2.429 178.738 176.300 0.014 0.000 1.143 543 R CA 2.119 58.230 56.100 0.019 0.000 0.957 543 R CB -0.474 29.848 30.300 0.036 0.000 0.867 543 R HN 0.351 nan 8.270 nan 0.000 0.441 544 R N -0.499 119.988 120.500 -0.023 0.000 2.211 544 R HA -0.123 4.217 4.340 -0.001 0.000 0.240 544 R C 0.934 177.186 176.300 -0.079 0.000 1.144 544 R CA 1.380 57.450 56.100 -0.051 0.000 0.992 544 R CB 0.011 30.228 30.300 -0.139 0.000 0.869 544 R HN 0.218 nan 8.270 nan 0.000 0.462 545 A N -0.512 122.253 122.820 -0.092 0.000 2.630 545 A HA 0.182 4.501 4.320 -0.001 0.000 0.290 545 A C -0.198 177.441 177.584 0.090 0.000 1.267 545 A CA -0.212 51.741 52.037 -0.140 0.000 0.950 545 A CB 0.662 19.529 19.000 -0.222 0.000 1.144 545 A HN 0.076 nan 8.150 nan 0.000 0.527 546 S N -0.128 115.684 115.700 0.188 0.000 2.756 546 S HA 0.408 4.877 4.470 -0.001 0.000 0.303 546 S C 0.678 175.300 174.600 0.037 0.000 1.135 546 S CA -0.553 57.732 58.200 0.141 0.000 1.066 546 S CB 0.387 63.633 63.200 0.076 0.000 1.008 546 S HN 0.238 nan 8.310 nan 0.000 0.482 547 L N 4.308 125.437 121.223 -0.157 0.000 2.085 547 L HA 0.050 4.390 4.340 -0.001 0.000 0.218 547 L C -0.073 176.278 176.870 -0.865 0.000 1.080 547 L CA 2.123 56.562 54.840 -0.668 0.000 0.776 547 L CB -0.423 41.283 42.059 -0.588 0.000 0.891 547 L HN 0.798 nan 8.230 nan 0.000 0.437 548 F N -0.597 119.320 119.950 -0.055 0.000 3.065 548 F HA 0.315 4.842 4.527 -0.001 0.000 0.383 548 F C -1.907 173.894 175.800 0.003 0.000 1.259 548 F CA -2.187 55.794 58.000 -0.032 0.000 1.217 548 F CB -0.052 38.920 39.000 -0.046 0.000 2.042 548 F HN -0.103 nan 8.300 nan 0.000 0.641 549 P HA 0.060 nan 4.420 nan 0.000 0.272 549 P C -0.395 176.977 177.300 0.121 0.000 1.225 549 P CA 0.111 63.278 63.100 0.112 0.000 0.800 549 P CB 0.963 32.712 31.700 0.083 0.000 0.894 550 R N 0.856 121.426 120.500 0.115 0.000 2.536 550 R HA 0.400 4.740 4.340 -0.001 0.000 0.269 550 R C -0.887 175.488 176.300 0.125 0.000 1.113 550 R CA -0.488 55.677 56.100 0.109 0.000 0.948 550 R CB 1.772 32.140 30.300 0.114 0.000 1.237 550 R HN 0.762 nan 8.270 nan 0.000 0.441 551 D N 0.379 120.847 120.400 0.113 0.000 2.639 551 D HA 0.354 4.994 4.640 -0.001 0.000 0.271 551 D C -2.313 174.058 176.300 0.117 0.000 1.254 551 D CA -1.308 52.770 54.000 0.129 0.000 0.810 551 D CB 1.851 42.718 40.800 0.111 0.000 1.351 551 D HN 0.024 nan 8.370 nan 0.000 0.427 552 P HA -0.152 nan 4.420 nan 0.000 0.224 552 P C 0.362 177.710 177.300 0.080 0.000 1.138 552 P CA 1.319 64.487 63.100 0.114 0.000 0.780 552 P CB 0.180 31.945 31.700 0.109 0.000 0.755 553 K N -2.331 118.111 120.400 0.070 0.000 2.380 553 K HA 0.159 4.478 4.320 -0.001 0.000 0.200 553 K C 0.889 177.514 176.600 0.041 0.000 1.201 553 K CA 0.036 56.354 56.287 0.051 0.000 0.916 553 K CB 0.206 32.735 32.500 0.049 0.000 1.187 553 K HN -0.110 nan 8.250 nan 0.000 0.498 554 R N 1.047 121.576 120.500 0.048 0.000 2.308 554 R HA 0.199 4.538 4.340 -0.001 0.000 0.305 554 R C 0.030 176.349 176.300 0.030 0.000 1.053 554 R CA 0.086 56.210 56.100 0.039 0.000 0.957 554 R CB 0.511 30.842 30.300 0.052 0.000 1.022 554 R HN 0.055 nan 8.270 nan 0.000 0.461 555 L N 2.925 124.152 121.223 0.008 0.000 3.284 555 L HA 0.350 4.689 4.340 -0.001 0.000 0.294 555 L C -0.784 176.069 176.870 -0.029 0.000 1.183 555 L CA 0.644 55.475 54.840 -0.015 0.000 1.056 555 L CB -0.037 42.002 42.059 -0.034 0.000 1.513 555 L HN 0.686 nan 8.230 nan 0.000 0.601 556 R N 1.240 121.726 120.500 -0.023 0.000 2.740 556 R HA 0.572 4.911 4.340 -0.001 0.000 0.273 556 R C -3.022 173.266 176.300 -0.021 0.000 0.998 556 R CA -1.361 54.713 56.100 -0.043 0.000 0.900 556 R CB 1.641 31.906 30.300 -0.059 0.000 1.223 556 R HN -0.142 nan 8.270 nan 0.000 0.466 557 P HA 0.000 nan 4.420 nan 0.000 0.216 557 P CA 0.000 63.060 63.100 -0.066 0.000 0.800 557 P CB 0.000 31.689 31.700 -0.018 0.000 0.726