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 3guu_1_B DATA FIRST_RESID 11 DATA SEQUENCE AALPNPYDDP FYTTPSNIGT FAKGQVIQSR KVPTDIGNAN NAASFQLQYR DATA SEQUENCE TTNTQNEAVA DVATVWIPAK PASPPKIFSY QVYEDATALD cAPSYSYLTG DATA SEQUENCE LDQPNKVTAV LDTPIIIGWA LQQGYYVVSS DHEGFKAAFI AGYEEGMAIL DATA SEQUENCE DGIRALKNYQ NLPSDSKVAL EGYSGGAHAT VWATSLAESY APELNIVGAS DATA SEQUENCE HGGTPVSAKD TFTFLNGGPF AGFALAGVSG LSLAHPDMES FIEARLNAKG DATA SEQUENCE QRTLKQIRGR GFcLPQVVLT YPFLNVFSLV NDTNLLNEAP IASILKQETV DATA SEQUENCE VQAEASYTVS VPKFPRFIWH AIPDEIVPYQ PAATYVKEQc AKGANINFSP DATA SEQUENCE YPIAEHLTAE IFGLVPSLWF IKQAFDGTTP KVIcGTPIPA IAGITTPSAD DATA SEQUENCE QVLGSDLANQ LRSLDGKQSA FGKPFGPITP P 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 11 A HA 0.000 nan 4.320 nan 0.000 0.244 11 A C 0.000 177.620 177.584 0.059 0.000 1.274 11 A CA 0.000 52.047 52.037 0.017 0.000 0.836 11 A CB 0.000 18.942 19.000 -0.097 0.000 0.831 12 A N -0.810 122.038 122.820 0.046 0.000 2.067 12 A HA 0.427 4.747 4.320 0.000 0.000 0.219 12 A C 0.771 178.392 177.584 0.061 0.000 1.158 12 A CA 1.518 53.581 52.037 0.043 0.000 0.661 12 A CB -0.508 18.509 19.000 0.028 0.000 0.801 12 A HN 0.761 nan 8.150 nan 0.000 0.452 13 L N -0.739 120.554 121.223 0.117 0.000 2.309 13 L HA 0.395 4.735 4.340 0.000 0.000 0.261 13 L C -2.286 174.678 176.870 0.157 0.000 1.021 13 L CA -2.617 52.293 54.840 0.117 0.000 0.823 13 L CB 2.017 44.149 42.059 0.121 0.000 1.366 13 L HN -0.030 nan 8.230 nan 0.000 0.423 14 P HA -0.051 nan 4.420 nan 0.000 0.270 14 P C -0.743 176.522 177.300 -0.058 0.000 1.227 14 P CA -0.250 62.875 63.100 0.041 0.000 0.788 14 P CB 0.351 32.059 31.700 0.014 0.000 0.926 15 N N 1.808 120.428 118.700 -0.133 0.000 2.357 15 N HA -0.066 4.674 4.740 0.000 0.000 0.257 15 N C -1.398 173.826 175.510 -0.477 0.000 1.250 15 N CA -0.757 52.029 53.050 -0.441 0.000 0.862 15 N CB 0.258 38.656 38.487 -0.150 0.000 1.066 15 N HN 0.162 nan 8.380 nan 0.000 0.468 16 P HA -0.145 nan 4.420 nan 0.000 0.217 16 P C 0.599 177.554 177.300 -0.574 0.000 1.148 16 P CA 1.430 63.970 63.100 -0.934 0.000 0.834 16 P CB -0.041 30.701 31.700 -1.598 0.000 0.783 17 Y N -0.366 119.710 120.300 -0.374 0.000 2.403 17 Y HA -0.135 4.415 4.550 0.000 0.000 0.291 17 Y C 1.593 177.402 175.900 -0.152 0.000 1.143 17 Y CA 1.268 59.235 58.100 -0.222 0.000 1.257 17 Y CB -0.791 37.569 38.460 -0.166 0.000 0.984 17 Y HN 0.017 nan 8.280 nan 0.000 0.550 18 D N -0.735 119.664 120.400 -0.001 0.000 2.342 18 D HA 0.011 4.651 4.640 0.000 0.000 0.221 18 D C -0.314 175.989 176.300 0.006 0.000 1.101 18 D CA 0.456 54.459 54.000 0.004 0.000 0.837 18 D CB 0.146 40.945 40.800 -0.002 0.000 0.938 18 D HN 0.206 nan 8.370 nan 0.000 0.508 19 D N 0.462 120.867 120.400 0.008 0.000 2.549 19 D HA 0.141 4.781 4.640 0.000 0.000 0.251 19 D C -1.823 174.545 176.300 0.113 0.000 1.153 19 D CA -2.033 52.018 54.000 0.085 0.000 0.861 19 D CB 2.596 43.489 40.800 0.154 0.000 1.207 19 D HN -0.183 nan 8.370 nan 0.000 0.543 20 P HA -0.095 nan 4.420 nan 0.000 0.228 20 P C 1.466 178.801 177.300 0.058 0.000 1.151 20 P CA 0.263 63.392 63.100 0.047 0.000 0.770 20 P CB 0.089 31.818 31.700 0.049 0.000 0.786 21 F N -0.007 119.916 119.950 -0.045 0.000 2.269 21 F HA -0.099 4.428 4.527 0.000 0.000 0.301 21 F C 1.043 176.677 175.800 -0.277 0.000 1.082 21 F CA 1.051 58.969 58.000 -0.136 0.000 1.360 21 F CB -0.438 38.466 39.000 -0.160 0.000 1.041 21 F HN -0.175 nan 8.300 nan 0.000 0.512 22 Y N 0.667 120.870 120.300 -0.162 0.000 2.928 22 Y HA 0.258 4.808 4.550 0.000 0.000 0.390 22 Y C 0.322 175.541 175.900 -1.134 0.000 1.101 22 Y CA -0.271 57.395 58.100 -0.722 0.000 1.777 22 Y CB -0.424 37.667 38.460 -0.615 0.000 1.720 22 Y HN -0.123 nan 8.280 nan 0.000 0.484 23 T N -3.666 110.535 114.554 -0.589 0.000 2.916 23 T HA 0.423 4.773 4.350 0.000 0.000 0.305 23 T C -0.338 174.380 174.700 0.030 0.000 1.119 23 T CA -0.923 60.996 62.100 -0.302 0.000 1.008 23 T CB 1.769 70.549 68.868 -0.146 0.000 1.129 23 T HN -0.053 nan 8.240 nan 0.000 0.480 24 T N 4.733 119.367 114.554 0.132 0.000 2.771 24 T HA 0.555 4.905 4.350 0.000 0.000 0.291 24 T C -2.098 172.623 174.700 0.036 0.000 0.954 24 T CA -0.698 61.473 62.100 0.117 0.000 1.045 24 T CB 0.726 69.668 68.868 0.122 0.000 0.917 24 T HN 0.625 nan 8.240 nan 0.000 0.484 25 P HA 0.293 nan 4.420 nan 0.000 0.274 25 P C 0.630 177.963 177.300 0.054 0.000 1.231 25 P CA -0.406 62.711 63.100 0.028 0.000 0.790 25 P CB 0.912 32.633 31.700 0.035 0.000 0.951 26 S N 0.853 116.584 115.700 0.052 0.000 2.399 26 S HA -0.132 4.338 4.470 0.000 0.000 0.231 26 S C 1.305 175.943 174.600 0.064 0.000 1.022 26 S CA 1.419 59.648 58.200 0.049 0.000 0.983 26 S CB -0.664 62.557 63.200 0.035 0.000 0.803 26 S HN 0.698 nan 8.310 nan 0.000 0.480 27 N N 1.193 119.952 118.700 0.098 0.000 2.295 27 N HA 0.075 4.815 4.740 0.000 0.000 0.221 27 N C 0.963 176.603 175.510 0.215 0.000 1.129 27 N CA -0.149 52.965 53.050 0.107 0.000 0.836 27 N CB -0.511 38.021 38.487 0.076 0.000 1.040 27 N HN 0.239 nan 8.380 nan 0.000 0.494 28 I N 1.245 121.947 120.570 0.220 0.000 2.236 28 I HA -0.147 4.023 4.170 0.000 0.000 0.249 28 I C 1.989 178.271 176.117 0.274 0.000 1.102 28 I CA 1.249 62.709 61.300 0.268 0.000 1.365 28 I CB -0.793 37.259 38.000 0.086 0.000 1.051 28 I HN 0.306 nan 8.210 nan 0.000 0.420 29 G N -1.206 107.675 108.800 0.135 0.000 2.501 29 G HA2 -0.271 3.689 3.960 0.000 0.000 0.220 29 G HA3 -0.271 3.689 3.960 0.000 0.000 0.220 29 G C 1.492 176.415 174.900 0.037 0.000 1.114 29 G CA 1.236 46.382 45.100 0.076 0.000 0.757 29 G HN 0.546 nan 8.290 nan 0.000 0.559 30 T N -2.170 112.370 114.554 -0.024 0.000 3.100 30 T HA 0.308 4.659 4.350 0.000 0.000 0.253 30 T C 0.486 174.995 174.700 -0.319 0.000 1.118 30 T CA -0.421 61.558 62.100 -0.202 0.000 1.058 30 T CB -0.261 68.404 68.868 -0.339 0.000 0.953 30 T HN 0.027 nan 8.240 nan 0.000 0.515 31 F N 2.011 121.959 119.950 -0.004 0.000 2.385 31 F HA 0.685 5.212 4.527 0.000 0.000 0.336 31 F C 0.933 176.736 175.800 0.005 0.000 1.100 31 F CA -1.372 56.629 58.000 0.001 0.000 1.116 31 F CB 0.748 39.749 39.000 0.001 0.000 1.166 31 F HN 0.105 nan 8.300 nan 0.000 0.511 32 A N 2.884 125.812 122.820 0.179 0.000 2.366 32 A HA 0.324 4.644 4.320 0.000 0.000 0.249 32 A C -0.010 177.649 177.584 0.126 0.000 1.084 32 A CA -0.765 51.336 52.037 0.105 0.000 0.794 32 A CB 0.162 19.200 19.000 0.062 0.000 1.034 32 A HN 0.793 nan 8.150 nan 0.000 0.491 33 K N 0.324 120.771 120.400 0.079 0.000 2.472 33 K HA 0.335 4.655 4.320 0.000 0.000 0.280 33 K C 1.144 177.806 176.600 0.104 0.000 1.028 33 K CA 1.180 57.523 56.287 0.094 0.000 1.045 33 K CB 0.124 32.638 32.500 0.022 0.000 0.902 33 K HN 1.381 nan 8.250 nan 0.000 0.478 34 G N 1.957 110.862 108.800 0.175 0.000 2.179 34 G HA2 -0.341 3.619 3.960 0.000 0.000 0.260 34 G HA3 -0.341 3.619 3.960 0.000 0.000 0.260 34 G C 0.093 175.062 174.900 0.115 0.000 0.977 34 G CA 0.052 45.237 45.100 0.142 0.000 0.641 34 G HN 0.622 nan 8.290 nan 0.000 0.533 35 Q N 0.555 120.441 119.800 0.143 0.000 2.313 35 Q HA 0.484 4.824 4.340 0.000 0.000 0.266 35 Q C 0.449 176.514 176.000 0.109 0.000 0.989 35 Q CA -0.420 55.475 55.803 0.152 0.000 0.890 35 Q CB 0.943 29.834 28.738 0.255 0.000 1.200 35 Q HN 0.212 nan 8.270 nan 0.000 0.396 36 V N 6.579 126.549 119.914 0.093 0.000 2.555 36 V HA -0.014 4.106 4.120 0.000 0.000 0.286 36 V C 1.102 177.170 176.094 -0.042 0.000 1.044 36 V CA 0.464 62.787 62.300 0.040 0.000 1.026 36 V CB 0.805 32.675 31.823 0.079 0.000 0.981 36 V HN 0.831 nan 8.190 nan 0.000 0.480 37 I N 2.566 122.998 120.570 -0.230 0.000 2.628 37 I HA 0.138 4.308 4.170 0.000 0.000 0.255 37 I C 0.961 176.995 176.117 -0.138 0.000 1.119 37 I CA 0.774 61.833 61.300 -0.401 0.000 1.448 37 I CB 0.210 37.783 38.000 -0.712 0.000 1.133 37 I HN 0.595 nan 8.210 nan 0.000 0.438 38 Q N 0.093 119.819 119.800 -0.123 0.000 2.426 38 Q HA 0.392 4.732 4.340 0.000 0.000 0.278 38 Q C -1.447 174.605 176.000 0.088 0.000 1.007 38 Q CA -0.448 55.347 55.803 -0.014 0.000 0.850 38 Q CB 2.945 31.608 28.738 -0.125 0.000 1.427 38 Q HN 0.266 nan 8.270 nan 0.000 0.391 39 S N 1.335 117.151 115.700 0.193 0.000 2.595 39 S HA 0.907 5.377 4.470 0.000 0.000 0.281 39 S C -1.191 173.543 174.600 0.223 0.000 1.117 39 S CA -0.921 57.391 58.200 0.187 0.000 0.873 39 S CB 2.217 65.410 63.200 -0.011 0.000 1.108 39 S HN 0.712 nan 8.310 nan 0.000 0.477 40 R N 0.578 121.162 120.500 0.140 0.000 2.626 40 R HA 0.524 4.864 4.340 0.000 0.000 0.274 40 R C -1.331 175.048 176.300 0.131 0.000 1.031 40 R CA -0.981 55.161 56.100 0.069 0.000 0.898 40 R CB 1.483 31.680 30.300 -0.171 0.000 1.222 40 R HN 0.687 nan 8.270 nan 0.000 0.455 41 K N 2.148 122.644 120.400 0.161 0.000 2.382 41 K HA 0.232 4.552 4.320 0.000 0.000 0.275 41 K C -0.350 176.129 176.600 -0.203 0.000 1.009 41 K CA -0.315 55.894 56.287 -0.130 0.000 0.970 41 K CB 0.943 33.366 32.500 -0.127 0.000 0.934 41 K HN 0.544 nan 8.250 nan 0.000 0.479 42 V N 1.425 121.159 119.914 -0.301 0.000 2.925 42 V HA 0.617 4.737 4.120 0.000 0.000 0.311 42 V C -2.818 173.168 176.094 -0.179 0.000 1.104 42 V CA -2.423 59.759 62.300 -0.196 0.000 0.954 42 V CB 1.632 33.361 31.823 -0.158 0.000 1.022 42 V HN 0.726 nan 8.190 nan 0.000 0.427 43 P HA 0.451 nan 4.420 nan 0.000 0.293 43 P C -0.399 176.905 177.300 0.007 0.000 1.300 43 P CA 0.243 63.314 63.100 -0.049 0.000 0.792 43 P CB 1.139 32.823 31.700 -0.026 0.000 0.925 44 T N -1.247 113.340 114.554 0.056 0.000 2.908 44 T HA 0.317 4.667 4.350 0.000 0.000 0.290 44 T C 0.728 175.528 174.700 0.166 0.000 1.034 44 T CA -0.697 61.502 62.100 0.166 0.000 1.010 44 T CB 1.396 70.455 68.868 0.318 0.000 1.068 44 T HN 0.158 nan 8.240 nan 0.000 0.481 45 D N 0.882 121.382 120.400 0.166 0.000 2.117 45 D HA -0.074 4.566 4.640 0.000 0.000 0.197 45 D C 1.912 178.272 176.300 0.100 0.000 0.987 45 D CA 1.168 55.235 54.000 0.112 0.000 0.829 45 D CB 0.100 40.960 40.800 0.100 0.000 0.961 45 D HN 0.561 nan 8.370 nan 0.000 0.460 46 I N 1.368 122.018 120.570 0.133 0.000 2.202 46 I HA -0.150 4.021 4.170 0.000 0.000 0.242 46 I C 2.724 178.855 176.117 0.024 0.000 1.091 46 I CA 1.262 62.554 61.300 -0.013 0.000 1.368 46 I CB -0.484 37.359 38.000 -0.261 0.000 1.058 46 I HN -0.007 nan 8.210 nan 0.000 0.410 47 G N 0.790 109.752 108.800 0.271 0.000 2.446 47 G HA2 -0.275 3.685 3.960 0.000 0.000 0.217 47 G HA3 -0.275 3.685 3.960 0.000 0.000 0.217 47 G C 1.437 176.401 174.900 0.106 0.000 1.168 47 G CA 0.932 46.199 45.100 0.278 0.000 0.771 47 G HN 0.283 nan 8.290 nan 0.000 0.551 48 N N 1.250 119.997 118.700 0.077 0.000 2.084 48 N HA -0.061 4.679 4.740 0.000 0.000 0.190 48 N C 2.393 177.912 175.510 0.016 0.000 1.030 48 N CA 1.399 54.470 53.050 0.035 0.000 0.849 48 N CB -0.606 37.900 38.487 0.032 0.000 1.012 48 N HN 0.300 nan 8.380 nan 0.000 0.423 49 A N 0.095 122.920 122.820 0.009 0.000 2.121 49 A HA -0.005 4.315 4.320 0.000 0.000 0.218 49 A C 1.427 178.991 177.584 -0.033 0.000 1.154 49 A CA 1.098 53.127 52.037 -0.014 0.000 0.679 49 A CB -0.082 18.906 19.000 -0.021 0.000 0.795 49 A HN 0.285 nan 8.150 nan 0.000 0.458 50 N N -1.284 117.394 118.700 -0.037 0.000 2.160 50 N HA -0.002 4.738 4.740 0.000 0.000 0.226 50 N C -0.140 175.345 175.510 -0.041 0.000 1.256 50 N CA 0.351 53.364 53.050 -0.061 0.000 0.890 50 N CB 0.443 38.865 38.487 -0.108 0.000 1.116 50 N HN 0.421 nan 8.380 nan 0.000 0.517 51 N N 1.036 119.728 118.700 -0.013 0.000 2.754 51 N HA -0.194 4.546 4.740 0.000 0.000 0.248 51 N C -1.080 174.437 175.510 0.011 0.000 1.093 51 N CA 0.716 53.763 53.050 -0.005 0.000 0.699 51 N CB -1.056 37.418 38.487 -0.022 0.000 1.016 51 N HN 0.374 nan 8.380 nan 0.000 0.552 52 A N -0.264 122.586 122.820 0.050 0.000 2.318 52 A HA 0.846 5.166 4.320 0.000 0.000 0.317 52 A C 0.429 178.090 177.584 0.129 0.000 1.159 52 A CA -0.053 52.049 52.037 0.107 0.000 0.799 52 A CB 1.194 20.293 19.000 0.165 0.000 1.194 52 A HN 0.780 nan 8.150 nan 0.000 0.479 53 A N 2.364 125.240 122.820 0.093 0.000 2.488 53 A HA 0.537 4.857 4.320 0.000 0.000 0.249 53 A C 0.729 178.220 177.584 -0.155 0.000 1.083 53 A CA 0.551 52.560 52.037 -0.047 0.000 0.768 53 A CB -0.328 18.719 19.000 0.078 0.000 1.017 53 A HN 1.822 nan 8.150 nan 0.000 0.496 54 S N 1.267 116.671 115.700 -0.492 0.000 2.513 54 S HA 0.889 5.359 4.470 0.000 0.000 0.299 54 S C -0.767 173.318 174.600 -0.859 0.000 1.087 54 S CA -0.591 57.236 58.200 -0.622 0.000 1.012 54 S CB 1.023 63.812 63.200 -0.685 0.000 1.044 54 S HN 0.481 nan 8.310 nan 0.000 0.485 55 F N -0.074 119.683 119.950 -0.321 0.000 2.626 55 F HA 0.507 5.034 4.527 0.000 0.000 0.311 55 F C 0.037 175.661 175.800 -0.293 0.000 1.088 55 F CA -0.880 56.971 58.000 -0.249 0.000 0.949 55 F CB 2.164 41.030 39.000 -0.224 0.000 1.322 55 F HN 0.504 nan 8.300 nan 0.000 0.461 56 Q N 2.256 122.037 119.800 -0.032 0.000 2.282 56 Q HA 0.669 5.009 4.340 0.000 0.000 0.260 56 Q C -1.354 174.722 176.000 0.128 0.000 0.964 56 Q CA -0.711 55.093 55.803 0.002 0.000 0.880 56 Q CB 2.579 31.272 28.738 -0.075 0.000 1.286 56 Q HN 0.497 nan 8.270 nan 0.000 0.445 57 L N 2.245 123.546 121.223 0.129 0.000 2.333 57 L HA 0.399 4.739 4.340 0.000 0.000 0.280 57 L C -0.361 176.620 176.870 0.184 0.000 1.004 57 L CA -0.603 54.285 54.840 0.080 0.000 0.820 57 L CB 1.812 43.816 42.059 -0.092 0.000 1.247 57 L HN 0.514 nan 8.230 nan 0.000 0.416 58 Q N 4.172 123.948 119.800 -0.039 0.000 2.296 58 Q HA 0.380 4.720 4.340 0.000 0.000 0.257 58 Q C -1.719 174.187 176.000 -0.157 0.000 0.942 58 Q CA -0.508 55.103 55.803 -0.320 0.000 0.939 58 Q CB 1.117 29.301 28.738 -0.924 0.000 1.198 58 Q HN 0.562 nan 8.270 nan 0.000 0.429 59 Y N 1.039 121.171 120.300 -0.280 0.000 2.581 59 Y HA 0.580 5.130 4.550 0.000 0.000 0.345 59 Y C -1.148 174.605 175.900 -0.245 0.000 1.036 59 Y CA -1.526 56.428 58.100 -0.243 0.000 1.042 59 Y CB 0.895 39.274 38.460 -0.136 0.000 1.289 59 Y HN 0.406 nan 8.280 nan 0.000 0.471 60 R N 2.251 122.665 120.500 -0.144 0.000 2.298 60 R HA 0.478 4.818 4.340 0.000 0.000 0.310 60 R C -0.884 175.404 176.300 -0.021 0.000 1.068 60 R CA 0.559 56.573 56.100 -0.144 0.000 0.957 60 R CB 1.154 31.451 30.300 -0.004 0.000 1.003 60 R HN 1.109 nan 8.270 nan 0.000 0.454 61 T N 1.002 115.481 114.554 -0.125 0.000 2.573 61 T HA 0.567 4.917 4.350 0.000 0.000 0.259 61 T C -1.091 173.612 174.700 0.005 0.000 0.886 61 T CA -0.224 61.879 62.100 0.004 0.000 1.110 61 T CB 1.256 70.113 68.868 -0.020 0.000 1.421 61 T HN 0.553 nan 8.240 nan 0.000 0.523 62 T N 2.652 117.214 114.554 0.014 0.000 2.971 62 T HA 0.514 4.864 4.350 0.000 0.000 0.304 62 T C -0.692 173.964 174.700 -0.074 0.000 1.038 62 T CA -0.941 61.161 62.100 0.004 0.000 1.007 62 T CB 1.251 70.186 68.868 0.112 0.000 1.055 62 T HN 0.797 nan 8.240 nan 0.000 0.451 63 N N 0.636 119.287 118.700 -0.082 0.000 2.476 63 N HA 0.265 5.005 4.740 0.000 0.000 0.287 63 N C 1.125 176.561 175.510 -0.123 0.000 1.262 63 N CA -0.524 52.460 53.050 -0.109 0.000 0.980 63 N CB -0.410 38.014 38.487 -0.105 0.000 1.163 63 N HN 0.316 nan 8.380 nan 0.000 0.592 64 T N -0.495 113.963 114.554 -0.161 0.000 2.803 64 T HA -0.126 4.225 4.350 0.000 0.000 0.269 64 T C 0.902 175.473 174.700 -0.215 0.000 1.052 64 T CA 1.513 63.481 62.100 -0.221 0.000 1.136 64 T CB -0.244 68.413 68.868 -0.351 0.000 0.864 64 T HN 0.471 nan 8.240 nan 0.000 0.467 65 Q N 0.691 120.393 119.800 -0.163 0.000 2.365 65 Q HA 0.247 4.587 4.340 0.000 0.000 0.203 65 Q C 0.369 176.320 176.000 -0.083 0.000 0.929 65 Q CA -0.046 55.684 55.803 -0.120 0.000 0.948 65 Q CB -0.519 28.162 28.738 -0.094 0.000 1.043 65 Q HN 0.591 nan 8.270 nan 0.000 0.505 66 N N 0.100 118.753 118.700 -0.078 0.000 2.741 66 N HA -0.196 4.544 4.740 0.000 0.000 0.250 66 N C -1.147 174.354 175.510 -0.014 0.000 1.115 66 N CA 0.436 53.466 53.050 -0.033 0.000 0.724 66 N CB -0.773 37.703 38.487 -0.019 0.000 1.090 66 N HN 0.376 nan 8.380 nan 0.000 0.558 67 E N 0.456 120.639 120.200 -0.028 0.000 2.301 67 E HA 0.531 4.881 4.350 0.000 0.000 0.275 67 E C 0.164 176.757 176.600 -0.012 0.000 1.030 67 E CA -0.467 55.923 56.400 -0.017 0.000 0.852 67 E CB 0.947 30.631 29.700 -0.026 0.000 1.060 67 E HN 0.319 nan 8.360 nan 0.000 0.401 68 A N 2.430 125.252 122.820 0.003 0.000 2.451 68 A HA 0.372 4.692 4.320 0.000 0.000 0.266 68 A C 0.068 177.635 177.584 -0.029 0.000 1.119 68 A CA -0.382 51.657 52.037 0.004 0.000 0.786 68 A CB -0.219 18.803 19.000 0.037 0.000 1.061 68 A HN 0.409 nan 8.150 nan 0.000 0.503 69 V N -0.633 119.231 119.914 -0.083 0.000 3.130 69 V HA 0.956 5.076 4.120 0.000 0.000 0.310 69 V C 0.185 176.122 176.094 -0.261 0.000 1.158 69 V CA -0.545 61.671 62.300 -0.140 0.000 1.029 69 V CB 1.207 32.926 31.823 -0.173 0.000 1.057 69 V HN 1.565 nan 8.190 nan 0.000 0.436 70 A N 0.970 123.593 122.820 -0.328 0.000 2.264 70 A HA 0.866 5.186 4.320 0.000 0.000 0.304 70 A C -0.533 176.383 177.584 -1.114 0.000 1.100 70 A CA -0.080 51.631 52.037 -0.543 0.000 0.839 70 A CB 1.078 19.905 19.000 -0.288 0.000 1.121 70 A HN 1.127 nan 8.150 nan 0.000 0.496 71 D N -1.419 118.276 120.400 -1.175 0.000 2.626 71 D HA 0.574 5.214 4.640 0.000 0.000 0.278 71 D C -1.597 174.281 176.300 -0.702 0.000 1.211 71 D CA -0.143 53.120 54.000 -1.229 0.000 0.903 71 D CB 2.057 42.255 40.800 -1.004 0.000 1.408 71 D HN 0.299 nan 8.370 nan 0.000 0.454 72 V N 0.567 120.371 119.914 -0.183 0.000 2.555 72 V HA 0.900 5.020 4.120 0.000 0.000 0.302 72 V C -0.111 176.196 176.094 0.354 0.000 1.038 72 V CA -0.534 61.844 62.300 0.131 0.000 0.887 72 V CB 1.178 33.041 31.823 0.066 0.000 0.991 72 V HN 0.737 nan 8.190 nan 0.000 0.434 73 A N 2.920 125.969 122.820 0.381 0.000 2.423 73 A HA 0.907 5.227 4.320 0.000 0.000 0.304 73 A C -0.357 177.299 177.584 0.120 0.000 1.104 73 A CA -0.606 51.581 52.037 0.250 0.000 0.757 73 A CB 1.965 21.018 19.000 0.088 0.000 1.313 73 A HN 0.665 nan 8.150 nan 0.000 0.423 74 T N 1.175 115.765 114.554 0.061 0.000 2.797 74 T HA 0.591 4.941 4.350 0.000 0.000 0.279 74 T C -0.239 174.272 174.700 -0.314 0.000 0.991 74 T CA -0.273 61.705 62.100 -0.203 0.000 0.979 74 T CB 0.991 69.674 68.868 -0.308 0.000 0.943 74 T HN 1.462 nan 8.240 nan 0.000 0.444 75 V N 0.270 119.962 119.914 -0.370 0.000 2.769 75 V HA 0.773 4.893 4.120 0.000 0.000 0.312 75 V C -1.376 174.584 176.094 -0.224 0.000 1.061 75 V CA -1.076 61.155 62.300 -0.116 0.000 0.931 75 V CB 2.143 34.008 31.823 0.071 0.000 1.010 75 V HN 0.872 nan 8.190 nan 0.000 0.433 76 W N 3.413 124.820 121.300 0.178 0.000 2.702 76 W HA 0.646 5.307 4.660 0.001 0.000 0.331 76 W C -1.188 175.450 176.519 0.199 0.000 1.049 76 W CA -0.783 56.651 57.345 0.148 0.000 1.230 76 W CB 2.314 31.804 29.460 0.050 0.000 1.408 76 W HN 0.456 nan 8.180 nan 0.000 0.492 77 I N 4.854 125.661 120.570 0.394 0.000 2.328 77 I HA 0.211 4.381 4.170 0.000 0.000 0.287 77 I C -1.917 174.252 176.117 0.086 0.000 1.012 77 I CA -2.966 58.497 61.300 0.272 0.000 1.195 77 I CB 0.658 38.882 38.000 0.373 0.000 1.350 77 I HN -0.075 nan 8.210 nan 0.000 0.464 78 P HA 0.094 nan 4.420 nan 0.000 0.268 78 P C 0.607 177.836 177.300 -0.119 0.000 1.205 78 P CA -0.108 62.897 63.100 -0.159 0.000 0.771 78 P CB 1.235 32.747 31.700 -0.312 0.000 0.858 79 A N 4.478 127.251 122.820 -0.079 0.000 1.933 79 A HA -0.124 4.196 4.320 0.000 0.000 0.218 79 A C 0.946 178.482 177.584 -0.080 0.000 1.175 79 A CA 1.387 53.392 52.037 -0.054 0.000 0.628 79 A CB -0.460 18.515 19.000 -0.041 0.000 0.814 79 A HN 0.526 nan 8.150 nan 0.000 0.444 80 K N 0.756 121.083 120.400 -0.121 0.000 2.530 80 K HA 0.361 4.681 4.320 0.000 0.000 0.230 80 K C -3.030 173.466 176.600 -0.174 0.000 1.002 80 K CA -1.830 54.383 56.287 -0.123 0.000 1.014 80 K CB 1.413 33.849 32.500 -0.106 0.000 1.286 80 K HN 0.112 nan 8.250 nan 0.000 0.480 81 P HA 0.051 nan 4.420 nan 0.000 0.276 81 P C -0.404 176.816 177.300 -0.134 0.000 1.230 81 P CA -0.283 62.675 63.100 -0.236 0.000 0.776 81 P CB 0.841 32.412 31.700 -0.215 0.000 0.888 82 A N 2.759 125.497 122.820 -0.138 0.000 2.448 82 A HA 0.424 4.744 4.320 0.000 0.000 0.239 82 A C 0.469 178.043 177.584 -0.016 0.000 1.080 82 A CA 0.306 52.297 52.037 -0.078 0.000 0.779 82 A CB -0.231 18.735 19.000 -0.056 0.000 1.026 82 A HN 0.520 nan 8.150 nan 0.000 0.499 83 S N 1.560 117.252 115.700 -0.014 0.000 2.547 83 S HA 0.720 5.190 4.470 0.000 0.000 0.281 83 S C -2.708 171.893 174.600 0.001 0.000 1.118 83 S CA -1.166 57.037 58.200 0.006 0.000 0.947 83 S CB 1.215 64.418 63.200 0.004 0.000 1.053 83 S HN 0.689 nan 8.310 nan 0.000 0.482 84 P HA 0.422 nan 4.420 nan 0.000 0.274 84 P C -2.873 174.441 177.300 0.023 0.000 1.256 84 P CA -1.438 61.672 63.100 0.016 0.000 0.795 84 P CB -0.993 30.715 31.700 0.013 0.000 1.038 85 P HA 0.129 nan 4.420 nan 0.000 0.265 85 P C -0.566 176.752 177.300 0.031 0.000 1.193 85 P CA 0.542 63.706 63.100 0.106 0.000 0.765 85 P CB 0.288 32.023 31.700 0.058 0.000 0.823 86 K N 2.888 123.292 120.400 0.007 0.000 2.397 86 K HA 0.571 4.891 4.320 0.000 0.000 0.253 86 K C -0.607 175.955 176.600 -0.062 0.000 0.932 86 K CA -0.549 55.562 56.287 -0.292 0.000 0.795 86 K CB 1.770 33.618 32.500 -1.087 0.000 1.159 86 K HN 0.347 nan 8.250 nan 0.000 0.424 87 I N 3.225 123.850 120.570 0.092 0.000 2.355 87 I HA 0.280 4.450 4.170 0.000 0.000 0.288 87 I C -0.941 175.451 176.117 0.458 0.000 0.999 87 I CA -0.772 60.688 61.300 0.268 0.000 1.163 87 I CB 0.806 38.921 38.000 0.191 0.000 1.316 87 I HN 0.484 nan 8.210 nan 0.000 0.454 88 F N 6.556 126.707 119.950 0.334 0.000 2.385 88 F HA 0.440 4.967 4.527 -0.000 0.000 0.360 88 F C 0.287 176.302 175.800 0.357 0.000 1.122 88 F CA -0.236 58.009 58.000 0.408 0.000 1.090 88 F CB 1.255 40.541 39.000 0.477 0.000 1.150 88 F HN 0.336 nan 8.300 nan 0.000 0.472 89 S N 6.845 122.467 115.700 -0.130 0.000 2.422 89 S HA 0.323 4.793 4.470 0.000 0.000 0.308 89 S C -1.344 173.116 174.600 -0.233 0.000 1.097 89 S CA -0.342 57.822 58.200 -0.061 0.000 1.099 89 S CB -0.008 63.196 63.200 0.007 0.000 0.976 89 S HN 0.603 nan 8.310 nan 0.000 0.471 90 Y N 4.550 124.770 120.300 -0.134 0.000 2.331 90 Y HA 0.570 5.120 4.550 -0.000 0.000 0.338 90 Y C -0.567 175.433 175.900 0.167 0.000 0.992 90 Y CA -0.636 57.450 58.100 -0.024 0.000 1.121 90 Y CB 1.110 39.704 38.460 0.223 0.000 1.184 90 Y HN 0.525 nan 8.280 nan 0.000 0.469 91 Q N 4.448 123.913 119.800 -0.559 0.000 2.347 91 Q HA 0.464 4.804 4.340 0.000 0.000 0.262 91 Q C -0.965 174.719 176.000 -0.527 0.000 0.980 91 Q CA -0.550 55.028 55.803 -0.375 0.000 0.867 91 Q CB 1.768 30.320 28.738 -0.309 0.000 1.242 91 Q HN 0.596 nan 8.270 nan 0.000 0.453 92 V N 3.652 123.498 119.914 -0.114 0.000 2.649 92 V HA 0.082 4.203 4.120 0.000 0.000 0.292 92 V C -0.296 175.876 176.094 0.130 0.000 1.055 92 V CA -0.487 61.775 62.300 -0.064 0.000 1.023 92 V CB 0.210 32.054 31.823 0.035 0.000 0.992 92 V HN 0.727 nan 8.190 nan 0.000 0.480 93 Y N 1.194 121.630 120.300 0.226 0.000 2.603 93 Y HA 0.299 4.849 4.550 0.000 0.000 0.341 93 Y C 1.314 177.312 175.900 0.163 0.000 1.272 93 Y CA -0.360 57.883 58.100 0.237 0.000 1.891 93 Y CB -0.805 37.821 38.460 0.277 0.000 1.910 93 Y HN 0.795 nan 8.280 nan 0.000 0.432 94 E N 1.683 122.001 120.200 0.197 0.000 2.058 94 E HA -0.280 4.070 4.350 0.000 0.000 0.194 94 E C 0.013 176.604 176.600 -0.016 0.000 0.997 94 E CA 1.458 57.892 56.400 0.057 0.000 0.801 94 E CB -0.118 29.581 29.700 -0.001 0.000 0.746 94 E HN 0.781 nan 8.360 nan 0.000 0.450 95 D N -0.120 120.180 120.400 -0.166 0.000 2.689 95 D HA -0.194 4.447 4.640 0.000 0.000 0.237 95 D C -1.068 174.915 176.300 -0.528 0.000 1.148 95 D CA 1.134 54.699 54.000 -0.726 0.000 0.656 95 D CB -1.257 39.394 40.800 -0.249 0.000 1.050 95 D HN 0.390 nan 8.370 nan 0.000 0.426 96 A N -0.952 121.618 122.820 -0.416 0.000 2.612 96 A HA 0.789 5.109 4.320 0.000 0.000 0.293 96 A C 0.415 178.016 177.584 0.028 0.000 1.075 96 A CA -0.128 51.846 52.037 -0.104 0.000 0.680 96 A CB 1.459 20.457 19.000 -0.003 0.000 1.279 96 A HN 0.340 nan 8.150 nan 0.000 0.411 97 T N -1.665 112.956 114.554 0.112 0.000 3.374 97 T HA 0.654 5.005 4.350 0.000 0.000 0.267 97 T C 0.001 174.783 174.700 0.136 0.000 0.996 97 T CA 0.494 62.677 62.100 0.139 0.000 0.977 97 T CB -0.202 68.754 68.868 0.147 0.000 1.149 97 T HN 1.911 nan 8.240 nan 0.000 0.517 98 A N 0.967 123.869 122.820 0.137 0.000 2.401 98 A HA 0.774 5.094 4.320 0.000 0.000 0.310 98 A C 0.807 178.435 177.584 0.073 0.000 1.075 98 A CA -0.848 51.297 52.037 0.179 0.000 0.746 98 A CB 1.296 20.443 19.000 0.245 0.000 1.277 98 A HN 0.345 nan 8.150 nan 0.000 0.425 99 L N 1.138 122.323 121.223 -0.063 0.000 2.012 99 L HA -0.126 4.214 4.340 0.000 0.000 0.210 99 L C 1.826 178.479 176.870 -0.363 0.000 1.073 99 L CA 2.947 57.545 54.840 -0.404 0.000 0.748 99 L CB -0.412 41.036 42.059 -1.017 0.000 0.891 99 L HN 0.845 nan 8.230 nan 0.000 0.431 100 D N -1.947 118.298 120.400 -0.257 0.000 2.371 100 D HA -0.123 4.517 4.640 0.000 0.000 0.234 100 D C 1.622 177.966 176.300 0.073 0.000 1.049 100 D CA 0.670 54.579 54.000 -0.151 0.000 0.907 100 D CB -1.189 39.594 40.800 -0.029 0.000 0.891 100 D HN 0.399 nan 8.370 nan 0.000 0.531 101 c N 0.457 119.079 118.600 0.036 0.000 2.626 101 c HA 0.516 5.086 4.570 0.000 0.000 0.266 101 c C 1.466 175.572 174.090 0.027 0.000 1.317 101 c CA -0.532 55.826 56.329 0.048 0.000 1.716 101 c CB -1.471 41.061 42.510 0.036 0.000 1.819 101 c HN 0.457 nan 8.230 nan 0.000 0.578 102 A N 2.478 125.314 122.820 0.027 0.000 2.565 102 A HA 0.206 4.526 4.320 0.000 0.000 0.237 102 A C -0.793 176.832 177.584 0.068 0.000 1.053 102 A CA -0.256 51.813 52.037 0.054 0.000 0.755 102 A CB -0.019 19.044 19.000 0.104 0.000 0.980 102 A HN 0.301 nan 8.150 nan 0.000 0.506 103 P HA -0.241 nan 4.420 nan 0.000 0.215 103 P C 1.856 179.196 177.300 0.067 0.000 1.157 103 P CA 2.287 65.345 63.100 -0.071 0.000 0.874 103 P CB -0.069 31.679 31.700 0.080 0.000 0.790 104 S N -1.624 114.274 115.700 0.331 0.000 2.365 104 S HA -0.282 4.188 4.470 0.000 0.000 0.225 104 S C 2.079 176.920 174.600 0.401 0.000 1.039 104 S CA 1.374 59.840 58.200 0.444 0.000 1.033 104 S CB -1.969 61.487 63.200 0.427 0.000 0.887 104 S HN 0.065 nan 8.310 nan 0.000 0.447 105 Y N 3.019 123.441 120.300 0.203 0.000 2.145 105 Y HA -0.098 4.453 4.550 0.000 0.000 0.286 105 Y C 2.661 178.604 175.900 0.073 0.000 1.145 105 Y CA 1.156 59.323 58.100 0.111 0.000 1.148 105 Y CB -0.954 37.506 38.460 0.000 0.000 0.981 105 Y HN 0.329 nan 8.280 nan 0.000 0.507 106 S N -0.686 114.998 115.700 -0.027 0.000 2.399 106 S HA -0.200 4.270 4.470 0.000 0.000 0.231 106 S C 1.688 176.244 174.600 -0.072 0.000 1.022 106 S CA 1.301 59.401 58.200 -0.167 0.000 0.983 106 S CB -0.686 62.395 63.200 -0.199 0.000 0.803 106 S HN 0.520 nan 8.310 nan 0.000 0.480 107 Y N 1.814 122.185 120.300 0.118 0.000 2.421 107 Y HA 0.134 4.684 4.550 0.000 0.000 0.292 107 Y C 1.016 176.990 175.900 0.123 0.000 1.136 107 Y CA -0.413 57.798 58.100 0.185 0.000 1.255 107 Y CB -0.923 37.728 38.460 0.318 0.000 0.991 107 Y HN 0.173 nan 8.280 nan 0.000 0.552 108 L N 1.124 122.465 121.223 0.196 0.000 2.506 108 L HA -0.023 4.318 4.340 0.000 0.000 0.281 108 L C 1.047 177.952 176.870 0.059 0.000 1.228 108 L CA -0.010 54.888 54.840 0.098 0.000 0.850 108 L CB -0.029 42.057 42.059 0.044 0.000 1.110 108 L HN 0.185 nan 8.230 nan 0.000 0.496 109 T N 0.166 114.752 114.554 0.054 0.000 2.933 109 T HA 0.445 4.795 4.350 0.000 0.000 0.306 109 T C 0.346 175.045 174.700 -0.002 0.000 1.045 109 T CA -0.012 62.106 62.100 0.030 0.000 1.143 109 T CB 0.942 69.825 68.868 0.026 0.000 1.003 109 T HN 1.084 nan 8.240 nan 0.000 0.540 110 G N 1.258 110.051 108.800 -0.012 0.000 2.339 110 G HA2 0.269 4.229 3.960 0.000 0.000 0.381 110 G HA3 0.269 4.229 3.960 0.000 0.000 0.381 110 G C -0.362 174.513 174.900 -0.042 0.000 1.400 110 G CA -0.544 44.538 45.100 -0.031 0.000 1.002 110 G HN 0.815 nan 8.290 nan 0.000 0.633 111 L N -0.114 121.084 121.223 -0.042 0.000 3.217 111 L HA 0.281 4.621 4.340 0.000 0.000 0.288 111 L C 1.474 178.318 176.870 -0.043 0.000 1.202 111 L CA 0.555 55.374 54.840 -0.035 0.000 1.027 111 L CB 0.598 42.649 42.059 -0.014 0.000 1.427 111 L HN 0.695 nan 8.230 nan 0.000 0.600 112 D N -1.154 119.213 120.400 -0.055 0.000 2.379 112 D HA -0.024 4.616 4.640 0.000 0.000 0.208 112 D C 0.503 176.772 176.300 -0.051 0.000 1.065 112 D CA -0.198 53.782 54.000 -0.034 0.000 0.848 112 D CB 0.054 40.856 40.800 0.003 0.000 0.949 112 D HN 0.150 nan 8.370 nan 0.000 0.509 113 Q N 2.110 121.810 119.800 -0.167 0.000 2.269 113 Q HA 0.071 4.411 4.340 0.000 0.000 0.300 113 Q C -1.440 174.521 176.000 -0.065 0.000 1.070 113 Q CA -0.440 55.224 55.803 -0.231 0.000 0.957 113 Q CB 0.622 29.041 28.738 -0.532 0.000 1.131 113 Q HN 0.121 nan 8.270 nan 0.000 0.377 114 P HA -0.147 nan 4.420 nan 0.000 0.220 114 P C 0.053 177.340 177.300 -0.021 0.000 1.148 114 P CA 1.129 64.234 63.100 0.008 0.000 0.803 114 P CB 0.456 32.181 31.700 0.042 0.000 0.782 115 N N -0.515 118.176 118.700 -0.015 0.000 2.273 115 N HA 0.043 4.783 4.740 0.000 0.000 0.231 115 N C 1.303 176.783 175.510 -0.050 0.000 1.134 115 N CA -0.056 52.976 53.050 -0.030 0.000 0.856 115 N CB -0.331 38.144 38.487 -0.020 0.000 1.068 115 N HN -0.172 nan 8.380 nan 0.000 0.510 116 K N -0.073 120.290 120.400 -0.063 0.000 2.127 116 K HA -0.091 4.229 4.320 0.000 0.000 0.208 116 K C 1.545 178.135 176.600 -0.017 0.000 1.047 116 K CA 1.071 57.320 56.287 -0.064 0.000 0.927 116 K CB -0.653 31.810 32.500 -0.061 0.000 0.716 116 K HN 0.071 nan 8.250 nan 0.000 0.450 117 V N 0.934 120.855 119.914 0.012 0.000 2.568 117 V HA -0.225 3.895 4.120 0.000 0.000 0.253 117 V C 1.887 178.053 176.094 0.120 0.000 1.072 117 V CA 2.605 64.948 62.300 0.071 0.000 1.084 117 V CB -0.769 31.099 31.823 0.075 0.000 0.676 117 V HN 0.796 nan 8.190 nan 0.000 0.469 118 T N -2.654 111.931 114.554 0.052 0.000 3.055 118 T HA 0.153 4.503 4.350 0.000 0.000 0.265 118 T C 1.560 176.202 174.700 -0.097 0.000 1.111 118 T CA 1.010 63.090 62.100 -0.034 0.000 1.118 118 T CB -0.071 68.704 68.868 -0.155 0.000 0.909 118 T HN 0.549 nan 8.240 nan 0.000 0.501 119 A N 0.909 123.697 122.820 -0.054 0.000 2.220 119 A HA 0.595 4.915 4.320 0.000 0.000 0.211 119 A C 1.319 178.969 177.584 0.109 0.000 1.176 119 A CA 0.262 52.290 52.037 -0.015 0.000 0.834 119 A CB -0.136 18.798 19.000 -0.111 0.000 0.868 119 A HN 0.579 nan 8.150 nan 0.000 0.488 120 V N -4.173 115.803 119.914 0.103 0.000 3.815 120 V HA 0.746 4.866 4.120 0.000 0.000 0.284 120 V C 1.086 177.262 176.094 0.136 0.000 1.266 120 V CA -0.524 61.841 62.300 0.108 0.000 0.923 120 V CB -0.082 31.794 31.823 0.088 0.000 1.267 120 V HN 0.529 nan 8.190 nan 0.000 0.461 121 L N -1.336 119.959 121.223 0.120 0.000 6.783 121 L HA -0.272 4.068 4.340 0.000 0.000 0.053 121 L C 1.803 178.677 176.870 0.006 0.000 2.106 121 L CA 1.486 56.396 54.840 0.117 0.000 1.534 121 L CB -1.778 40.475 42.059 0.323 0.000 2.866 121 L HN 1.014 nan 8.230 nan 0.000 1.099 122 D N -0.766 119.634 120.400 0.000 0.000 2.183 122 D HA -0.088 4.552 4.640 0.000 0.000 0.203 122 D C 1.534 177.858 176.300 0.039 0.000 0.969 122 D CA 1.944 55.927 54.000 -0.029 0.000 0.842 122 D CB -0.616 40.156 40.800 -0.047 0.000 0.957 122 D HN 0.620 nan 8.370 nan 0.000 0.484 123 T N 1.746 116.369 114.554 0.115 0.000 2.635 123 T HA -0.099 4.251 4.350 0.000 0.000 0.267 123 T C -0.812 173.835 174.700 -0.088 0.000 1.040 123 T CA 2.406 64.525 62.100 0.032 0.000 1.156 123 T CB -1.062 67.924 68.868 0.196 0.000 0.863 123 T HN 0.297 nan 8.240 nan 0.000 0.430 124 P HA 0.085 nan 4.420 nan 0.000 0.221 124 P C 1.499 178.743 177.300 -0.093 0.000 1.150 124 P CA 0.879 63.937 63.100 -0.069 0.000 0.800 124 P CB -0.258 31.434 31.700 -0.014 0.000 0.787 125 I N -0.709 119.820 120.570 -0.067 0.000 2.202 125 I HA -0.204 3.966 4.170 0.000 0.000 0.242 125 I C 2.530 178.627 176.117 -0.034 0.000 1.091 125 I CA 1.313 62.582 61.300 -0.052 0.000 1.368 125 I CB -0.532 37.429 38.000 -0.064 0.000 1.058 125 I HN -0.167 nan 8.210 nan 0.000 0.410 126 I N 0.547 121.073 120.570 -0.073 0.000 2.202 126 I HA -0.269 3.902 4.170 0.000 0.000 0.242 126 I C 2.373 178.478 176.117 -0.019 0.000 1.091 126 I CA 1.184 62.464 61.300 -0.033 0.000 1.368 126 I CB -0.221 37.741 38.000 -0.062 0.000 1.058 126 I HN 0.119 nan 8.210 nan 0.000 0.410 127 I N 0.739 121.202 120.570 -0.178 0.000 2.252 127 I HA -0.169 4.001 4.170 0.000 0.000 0.245 127 I C 2.703 178.668 176.117 -0.254 0.000 1.102 127 I CA 1.707 62.865 61.300 -0.236 0.000 1.385 127 I CB -2.162 35.526 38.000 -0.520 0.000 1.064 127 I HN 0.259 nan 8.210 nan 0.000 0.414 128 G N 0.247 108.920 108.800 -0.211 0.000 2.446 128 G HA2 -0.318 3.642 3.960 0.000 0.000 0.217 128 G HA3 -0.318 3.642 3.960 0.000 0.000 0.217 128 G C 1.590 176.405 174.900 -0.141 0.000 1.168 128 G CA 0.771 45.764 45.100 -0.178 0.000 0.771 128 G HN 0.505 nan 8.290 nan 0.000 0.551 129 W N 1.952 123.114 121.300 -0.229 0.000 2.318 129 W HA -0.091 4.570 4.660 0.001 0.000 0.313 129 W C 2.732 179.060 176.519 -0.318 0.000 1.221 129 W CA 2.725 59.933 57.345 -0.228 0.000 1.266 129 W CB -0.314 29.039 29.460 -0.180 0.000 1.150 129 W HN 0.276 nan 8.180 nan 0.000 0.496 130 A N 0.374 122.982 122.820 -0.354 0.000 1.877 130 A HA -0.202 4.118 4.320 0.000 0.000 0.216 130 A C 2.107 179.280 177.584 -0.686 0.000 1.186 130 A CA 2.014 53.636 52.037 -0.692 0.000 0.620 130 A CB -1.183 17.545 19.000 -0.452 0.000 0.822 130 A HN 0.430 nan 8.150 nan 0.000 0.443 131 L N -0.674 120.297 121.223 -0.420 0.000 2.083 131 L HA -0.228 4.112 4.340 0.000 0.000 0.209 131 L C 2.736 179.344 176.870 -0.436 0.000 1.083 131 L CA 1.148 55.778 54.840 -0.350 0.000 0.752 131 L CB -0.514 41.399 42.059 -0.243 0.000 0.899 131 L HN 0.358 nan 8.230 nan 0.000 0.433 132 Q N -0.220 119.295 119.800 -0.475 0.000 2.291 132 Q HA -0.170 4.170 4.340 0.000 0.000 0.206 132 Q C 2.110 177.750 176.000 -0.599 0.000 0.976 132 Q CA 1.018 56.552 55.803 -0.448 0.000 0.875 132 Q CB -0.234 28.288 28.738 -0.359 0.000 0.927 132 Q HN 0.529 nan 8.270 nan 0.000 0.450 133 Q N -0.811 118.414 119.800 -0.958 0.000 2.435 133 Q HA 0.085 4.425 4.340 0.000 0.000 0.207 133 Q C 1.005 176.460 176.000 -0.909 0.000 0.956 133 Q CA 0.887 56.010 55.803 -1.133 0.000 0.917 133 Q CB 0.146 27.600 28.738 -2.140 0.000 0.997 133 Q HN 0.522 nan 8.270 nan 0.000 0.497 134 G N 0.322 108.707 108.800 -0.693 0.000 2.132 134 G HA2 -0.251 3.709 3.960 0.000 0.000 0.234 134 G HA3 -0.251 3.709 3.960 0.000 0.000 0.234 134 G C -0.548 174.142 174.900 -0.349 0.000 0.989 134 G CA -0.145 44.688 45.100 -0.446 0.000 0.676 134 G HN 0.190 nan 8.290 nan 0.000 0.522 135 Y N -0.041 120.037 120.300 -0.370 0.000 2.309 135 Y HA 0.563 5.113 4.550 -0.000 0.000 0.327 135 Y C 1.045 176.837 175.900 -0.180 0.000 1.172 135 Y CA -1.934 56.002 58.100 -0.274 0.000 1.280 135 Y CB 0.133 38.464 38.460 -0.216 0.000 1.234 135 Y HN 0.212 nan 8.280 nan 0.000 0.512 136 Y N 0.995 121.401 120.300 0.177 0.000 2.526 136 Y HA 0.319 4.869 4.550 0.000 0.000 0.330 136 Y C 0.184 176.273 175.900 0.315 0.000 1.156 136 Y CA -0.110 58.116 58.100 0.210 0.000 1.419 136 Y CB 0.233 38.787 38.460 0.157 0.000 1.250 136 Y HN 0.207 nan 8.280 nan 0.000 0.540 137 V N 5.099 125.321 119.914 0.514 0.000 2.495 137 V HA 0.464 4.584 4.120 0.000 0.000 0.298 137 V C -0.668 175.768 176.094 0.570 0.000 1.031 137 V CA -0.912 61.734 62.300 0.577 0.000 0.871 137 V CB 1.792 33.932 31.823 0.529 0.000 0.988 137 V HN 0.537 nan 8.190 nan 0.000 0.432 138 V N 4.103 124.289 119.914 0.453 0.000 2.604 138 V HA 0.800 4.920 4.120 0.000 0.000 0.305 138 V C -0.348 175.980 176.094 0.390 0.000 1.043 138 V CA 0.062 62.567 62.300 0.342 0.000 0.888 138 V CB 2.353 34.283 31.823 0.177 0.000 0.995 138 V HN 0.917 nan 8.190 nan 0.000 0.429 139 S N 4.434 120.382 115.700 0.412 0.000 2.733 139 S HA 0.626 5.096 4.470 0.000 0.000 0.294 139 S C -0.447 174.383 174.600 0.385 0.000 1.149 139 S CA -0.451 58.028 58.200 0.466 0.000 1.034 139 S CB 1.367 65.002 63.200 0.726 0.000 1.015 139 S HN 0.902 nan 8.310 nan 0.000 0.486 140 S N 2.870 118.770 115.700 0.334 0.000 2.646 140 S HA 0.333 4.803 4.470 0.000 0.000 0.276 140 S C -0.703 174.083 174.600 0.310 0.000 1.222 140 S CA -0.725 57.664 58.200 0.316 0.000 1.014 140 S CB 0.649 64.028 63.200 0.297 0.000 0.991 140 S HN 0.708 nan 8.310 nan 0.000 0.533 141 D N 2.145 122.696 120.400 0.252 0.000 2.498 141 D HA 0.073 4.713 4.640 0.000 0.000 0.229 141 D C 1.399 177.730 176.300 0.051 0.000 1.188 141 D CA -0.029 54.042 54.000 0.117 0.000 1.028 141 D CB -0.137 40.778 40.800 0.193 0.000 1.087 141 D HN 0.614 nan 8.370 nan 0.000 0.510 142 H N 0.398 119.555 119.070 0.145 0.000 2.495 142 H HA 0.010 4.566 4.556 0.000 0.000 0.287 142 H C 0.613 175.986 175.328 0.075 0.000 1.033 142 H CA 0.575 56.686 56.048 0.105 0.000 1.307 142 H CB 0.249 30.071 29.762 0.101 0.000 1.401 142 H HN 0.371 nan 8.280 nan 0.000 0.555 143 E N 1.379 121.572 120.200 -0.012 0.000 2.418 143 E HA 0.128 4.478 4.350 0.000 0.000 0.197 143 E C 0.990 177.610 176.600 0.034 0.000 1.026 143 E CA 0.286 56.725 56.400 0.066 0.000 0.862 143 E CB 0.126 29.871 29.700 0.076 0.000 0.799 143 E HN 0.637 nan 8.360 nan 0.000 0.518 144 G N 0.794 109.594 108.800 0.000 0.000 2.782 144 G HA2 -0.293 3.668 3.960 0.000 0.000 0.228 144 G HA3 -0.293 3.668 3.960 0.000 0.000 0.228 144 G C 0.090 175.039 174.900 0.081 0.000 1.372 144 G CA -0.313 44.743 45.100 -0.073 0.000 0.862 144 G HN 0.121 nan 8.290 nan 0.000 0.547 145 F N 0.464 120.397 119.950 -0.028 0.000 2.451 145 F HA 0.082 4.610 4.527 0.000 0.000 0.299 145 F C 2.649 178.428 175.800 -0.035 0.000 1.101 145 F CA 1.497 59.482 58.000 -0.026 0.000 1.436 145 F CB -0.186 38.796 39.000 -0.030 0.000 1.074 145 F HN 0.280 nan 8.300 nan 0.000 0.553 146 K N 0.302 120.795 120.400 0.154 0.000 2.418 146 K HA 0.262 4.582 4.320 0.000 0.000 0.195 146 K C 1.112 177.763 176.600 0.085 0.000 1.035 146 K CA 0.715 57.059 56.287 0.094 0.000 1.003 146 K CB -0.781 31.752 32.500 0.055 0.000 0.793 146 K HN 0.066 nan 8.250 nan 0.000 0.494 147 A N 0.711 123.584 122.820 0.088 0.000 2.739 147 A HA -0.216 4.104 4.320 0.000 0.000 0.296 147 A C 0.649 178.308 177.584 0.125 0.000 1.488 147 A CA 0.766 52.858 52.037 0.093 0.000 0.746 147 A CB -2.168 16.882 19.000 0.083 0.000 1.047 147 A HN 0.325 nan 8.150 nan 0.000 0.477 148 A N 0.215 123.097 122.820 0.105 0.000 3.063 148 A HA 0.496 4.816 4.320 0.000 0.000 0.263 148 A C 0.159 177.831 177.584 0.147 0.000 1.736 148 A CA 0.063 52.160 52.037 0.099 0.000 1.408 148 A CB -0.821 18.196 19.000 0.028 0.000 1.108 148 A HN 1.649 nan 8.150 nan 0.000 0.621 149 F N 1.713 121.693 119.950 0.050 0.000 2.612 149 F HA 0.134 4.661 4.527 -0.000 0.000 0.389 149 F C 0.855 176.660 175.800 0.008 0.000 1.055 149 F CA 0.633 58.671 58.000 0.063 0.000 1.232 149 F CB -0.007 39.050 39.000 0.094 0.000 1.044 149 F HN 0.452 nan 8.300 nan 0.000 0.560 150 I N 2.906 123.128 120.570 -0.581 0.000 5.466 150 I HA -0.261 3.909 4.170 0.000 0.000 0.156 150 I C 0.433 176.325 176.117 -0.374 0.000 1.813 150 I CA 0.899 61.681 61.300 -0.862 0.000 2.034 150 I CB -1.837 35.404 38.000 -1.265 0.000 3.346 150 I HN 0.845 nan 8.210 nan 0.000 0.169 151 A N 0.752 123.459 122.820 -0.188 0.000 2.457 151 A HA 0.632 4.952 4.320 0.000 0.000 0.298 151 A C 1.620 179.001 177.584 -0.340 0.000 1.288 151 A CA 0.483 52.422 52.037 -0.164 0.000 0.956 151 A CB -0.305 18.642 19.000 -0.089 0.000 1.135 151 A HN 0.687 nan 8.150 nan 0.000 0.535 152 G N 1.046 109.357 108.800 -0.815 0.000 2.408 152 G HA2 -0.156 3.804 3.960 0.000 0.000 0.217 152 G HA3 -0.156 3.804 3.960 0.000 0.000 0.217 152 G C 1.087 175.214 174.900 -1.288 0.000 1.150 152 G CA 1.149 45.143 45.100 -1.843 0.000 0.776 152 G HN 0.780 nan 8.290 nan 0.000 0.542 153 Y N 0.516 120.341 120.300 -0.792 0.000 2.163 153 Y HA 0.008 4.558 4.550 0.000 0.000 0.288 153 Y C 2.750 178.476 175.900 -0.290 0.000 1.136 153 Y CA 1.301 59.173 58.100 -0.381 0.000 1.147 153 Y CB -0.351 37.935 38.460 -0.290 0.000 0.987 153 Y HN 0.223 nan 8.280 nan 0.000 0.509 154 E N 0.727 120.851 120.200 -0.128 0.000 2.049 154 E HA -0.235 4.115 4.350 0.000 0.000 0.198 154 E C 1.919 178.469 176.600 -0.084 0.000 1.007 154 E CA 2.040 58.372 56.400 -0.113 0.000 0.809 154 E CB -0.090 29.550 29.700 -0.100 0.000 0.749 154 E HN 0.518 nan 8.360 nan 0.000 0.450 155 E N -0.907 119.240 120.200 -0.088 0.000 2.028 155 E HA -0.130 4.220 4.350 0.000 0.000 0.191 155 E C 2.178 178.775 176.600 -0.006 0.000 0.988 155 E CA 0.891 57.295 56.400 0.008 0.000 0.799 155 E CB -0.414 29.295 29.700 0.015 0.000 0.755 155 E HN 0.427 nan 8.360 nan 0.000 0.447 156 G N 1.212 109.981 108.800 -0.053 0.000 2.446 156 G HA2 -0.280 3.680 3.960 0.000 0.000 0.217 156 G HA3 -0.280 3.680 3.960 0.000 0.000 0.217 156 G C 1.592 176.477 174.900 -0.025 0.000 1.168 156 G CA 0.925 46.030 45.100 0.008 0.000 0.771 156 G HN 0.075 nan 8.290 nan 0.000 0.551 157 M N 0.640 120.148 119.600 -0.153 0.000 2.132 157 M HA 0.020 4.500 4.480 0.000 0.000 0.263 157 M C 3.096 179.397 176.300 0.000 0.000 1.065 157 M CA 1.306 56.416 55.300 -0.318 0.000 1.122 157 M CB -0.259 31.975 32.600 -0.610 0.000 1.365 157 M HN 0.322 nan 8.290 nan 0.000 0.411 158 A N 0.696 123.534 122.820 0.030 0.000 1.908 158 A HA -0.161 4.159 4.320 0.000 0.000 0.218 158 A C 2.037 179.765 177.584 0.240 0.000 1.181 158 A CA 1.581 53.708 52.037 0.150 0.000 0.627 158 A CB -0.910 18.149 19.000 0.097 0.000 0.818 158 A HN 0.462 nan 8.150 nan 0.000 0.445 159 I N -0.512 120.156 120.570 0.163 0.000 2.202 159 I HA -0.236 3.934 4.170 0.000 0.000 0.242 159 I C 2.340 178.527 176.117 0.117 0.000 1.091 159 I CA 1.040 62.422 61.300 0.138 0.000 1.368 159 I CB -0.302 37.751 38.000 0.089 0.000 1.058 159 I HN 0.277 nan 8.210 nan 0.000 0.410 160 L N 0.110 121.420 121.223 0.146 0.000 2.083 160 L HA -0.221 4.119 4.340 0.000 0.000 0.209 160 L C 2.028 178.994 176.870 0.161 0.000 1.083 160 L CA 1.189 56.131 54.840 0.170 0.000 0.752 160 L CB -0.630 41.595 42.059 0.276 0.000 0.899 160 L HN 0.254 nan 8.230 nan 0.000 0.433 161 D N -0.066 120.473 120.400 0.232 0.000 2.183 161 D HA -0.091 4.549 4.640 0.000 0.000 0.203 161 D C 2.138 178.376 176.300 -0.103 0.000 0.969 161 D CA 1.302 55.429 54.000 0.212 0.000 0.842 161 D CB -0.115 40.937 40.800 0.419 0.000 0.957 161 D HN 0.330 nan 8.370 nan 0.000 0.484 162 G N 0.802 109.463 108.800 -0.232 0.000 2.408 162 G HA2 -0.190 3.771 3.960 0.000 0.000 0.217 162 G HA3 -0.190 3.771 3.960 0.000 0.000 0.217 162 G C 1.788 176.529 174.900 -0.265 0.000 1.150 162 G CA 0.217 44.961 45.100 -0.593 0.000 0.776 162 G HN 0.248 nan 8.290 nan 0.000 0.542 163 I N 0.109 120.627 120.570 -0.087 0.000 2.179 163 I HA -0.130 4.040 4.170 0.000 0.000 0.242 163 I C 3.005 179.094 176.117 -0.046 0.000 1.088 163 I CA 0.930 62.214 61.300 -0.026 0.000 1.357 163 I CB -0.175 37.837 38.000 0.021 0.000 1.051 163 I HN 0.045 nan 8.210 nan 0.000 0.409 164 R N 0.675 121.148 120.500 -0.044 0.000 2.083 164 R HA -0.196 4.144 4.340 0.000 0.000 0.237 164 R C 2.463 178.725 176.300 -0.063 0.000 1.137 164 R CA 1.675 57.754 56.100 -0.036 0.000 0.951 164 R CB -0.633 29.665 30.300 -0.004 0.000 0.851 164 R HN 0.400 nan 8.270 nan 0.000 0.434 165 A N 1.252 123.980 122.820 -0.154 0.000 1.883 165 A HA -0.190 4.131 4.320 0.000 0.000 0.217 165 A C 2.095 179.627 177.584 -0.086 0.000 1.186 165 A CA 1.357 53.287 52.037 -0.178 0.000 0.624 165 A CB -0.582 18.113 19.000 -0.508 0.000 0.822 165 A HN 0.270 nan 8.150 nan 0.000 0.444 166 L N -0.249 120.920 121.223 -0.090 0.000 2.046 166 L HA -0.135 4.205 4.340 0.000 0.000 0.208 166 L C 2.155 179.021 176.870 -0.007 0.000 1.077 166 L CA 2.288 57.129 54.840 0.001 0.000 0.747 166 L CB -0.605 41.469 42.059 0.024 0.000 0.896 166 L HN 0.357 nan 8.230 nan 0.000 0.432 167 K N -0.607 119.766 120.400 -0.044 0.000 2.057 167 K HA -0.140 4.180 4.320 0.000 0.000 0.207 167 K C 1.944 178.509 176.600 -0.058 0.000 1.049 167 K CA 1.323 57.567 56.287 -0.073 0.000 0.931 167 K CB -0.217 32.251 32.500 -0.053 0.000 0.714 167 K HN 0.388 nan 8.250 nan 0.000 0.440 168 N N 0.619 119.307 118.700 -0.019 0.000 2.025 168 N HA -0.223 4.517 4.740 0.000 0.000 0.194 168 N C 1.723 177.239 175.510 0.011 0.000 1.044 168 N CA 1.376 54.428 53.050 0.002 0.000 0.851 168 N CB -0.692 37.814 38.487 0.031 0.000 1.036 168 N HN 0.204 nan 8.380 nan 0.000 0.422 169 Y N 1.641 121.884 120.300 -0.096 0.000 2.165 169 Y HA -0.129 4.421 4.550 0.000 0.000 0.286 169 Y C 1.720 177.538 175.900 -0.136 0.000 1.155 169 Y CA 1.589 59.621 58.100 -0.114 0.000 1.164 169 Y CB -0.126 38.258 38.460 -0.127 0.000 0.978 169 Y HN 0.095 nan 8.280 nan 0.000 0.513 170 Q N 0.791 120.453 119.800 -0.231 0.000 2.280 170 Q HA 0.059 4.399 4.340 0.000 0.000 0.202 170 Q C -0.475 175.382 176.000 -0.238 0.000 0.903 170 Q CA 0.460 56.077 55.803 -0.311 0.000 0.948 170 Q CB -0.698 27.869 28.738 -0.284 0.000 1.058 170 Q HN 0.676 nan 8.270 nan 0.000 0.493 171 N N 0.666 119.258 118.700 -0.181 0.000 2.699 171 N HA -0.209 4.531 4.740 0.000 0.000 0.256 171 N C -0.923 174.510 175.510 -0.128 0.000 0.993 171 N CA 0.169 53.141 53.050 -0.130 0.000 0.759 171 N CB -1.253 37.166 38.487 -0.114 0.000 0.906 171 N HN 0.244 nan 8.380 nan 0.000 0.541 172 L N -0.256 120.877 121.223 -0.150 0.000 2.379 172 L HA 0.525 4.865 4.340 0.000 0.000 0.269 172 L C -1.535 175.282 176.870 -0.090 0.000 1.084 172 L CA -2.022 52.725 54.840 -0.155 0.000 0.802 172 L CB 0.498 42.417 42.059 -0.234 0.000 1.175 172 L HN -0.079 nan 8.230 nan 0.000 0.448 173 P HA -0.018 nan 4.420 nan 0.000 0.268 173 P C 0.488 177.769 177.300 -0.032 0.000 1.208 173 P CA -0.138 62.939 63.100 -0.038 0.000 0.777 173 P CB 0.627 32.312 31.700 -0.024 0.000 0.875 174 S N 0.628 116.315 115.700 -0.022 0.000 2.419 174 S HA -0.177 4.293 4.470 0.000 0.000 0.233 174 S C 1.154 175.749 174.600 -0.008 0.000 1.016 174 S CA 1.402 59.592 58.200 -0.016 0.000 0.974 174 S CB -0.825 62.368 63.200 -0.012 0.000 0.786 174 S HN 0.595 nan 8.310 nan 0.000 0.492 175 D N 1.100 121.497 120.400 -0.004 0.000 2.328 175 D HA 0.146 4.786 4.640 0.000 0.000 0.221 175 D C -0.066 176.241 176.300 0.011 0.000 1.072 175 D CA -0.144 53.859 54.000 0.005 0.000 0.850 175 D CB -0.661 40.143 40.800 0.008 0.000 0.922 175 D HN 0.224 nan 8.370 nan 0.000 0.516 176 S N 0.886 116.588 115.700 0.004 0.000 2.642 176 S HA -0.050 4.420 4.470 0.000 0.000 0.308 176 S C 0.416 175.042 174.600 0.045 0.000 1.255 176 S CA 0.044 58.252 58.200 0.013 0.000 1.057 176 S CB 0.394 63.588 63.200 -0.010 0.000 0.785 176 S HN 0.203 nan 8.310 nan 0.000 0.500 177 K N 2.077 122.525 120.400 0.081 0.000 2.350 177 K HA 0.305 4.625 4.320 0.000 0.000 0.279 177 K C -0.658 176.102 176.600 0.266 0.000 1.027 177 K CA -0.256 56.126 56.287 0.157 0.000 0.969 177 K CB 0.567 33.219 32.500 0.253 0.000 0.954 177 K HN 0.269 nan 8.250 nan 0.000 0.474 178 V N 1.968 121.972 119.914 0.150 0.000 2.540 178 V HA 0.623 4.744 4.120 0.000 0.000 0.302 178 V C -0.489 175.547 176.094 -0.098 0.000 1.035 178 V CA -0.853 61.516 62.300 0.115 0.000 0.873 178 V CB 1.551 33.380 31.823 0.009 0.000 0.992 178 V HN 0.923 nan 8.190 nan 0.000 0.428 179 A N 4.945 127.703 122.820 -0.103 0.000 2.454 179 A HA 1.009 5.329 4.320 0.000 0.000 0.302 179 A C -1.502 176.029 177.584 -0.088 0.000 1.079 179 A CA -0.545 51.323 52.037 -0.282 0.000 0.731 179 A CB 1.588 20.143 19.000 -0.742 0.000 1.299 179 A HN 0.671 nan 8.150 nan 0.000 0.413 180 L N 0.772 121.962 121.223 -0.055 0.000 2.370 180 L HA 0.761 5.101 4.340 0.000 0.000 0.266 180 L C 0.045 176.950 176.870 0.059 0.000 1.002 180 L CA -0.230 54.574 54.840 -0.060 0.000 0.818 180 L CB 1.970 44.028 42.059 -0.001 0.000 1.325 180 L HN 0.774 nan 8.230 nan 0.000 0.418 181 E N 0.451 120.650 120.200 -0.002 0.000 2.366 181 E HA 0.800 5.150 4.350 0.000 0.000 0.278 181 E C -1.310 175.406 176.600 0.193 0.000 0.923 181 E CA -0.573 55.975 56.400 0.247 0.000 0.761 181 E CB 2.814 32.804 29.700 0.483 0.000 1.231 181 E HN 0.741 nan 8.360 nan 0.000 0.443 182 G N 1.376 110.358 108.800 0.303 0.000 2.387 182 G HA2 0.365 4.325 3.960 0.000 0.000 0.294 182 G HA3 0.365 4.325 3.960 0.000 0.000 0.294 182 G C -2.407 172.667 174.900 0.290 0.000 1.509 182 G CA -0.663 44.547 45.100 0.184 0.000 0.806 182 G HN 0.308 nan 8.290 nan 0.000 0.546 183 Y N 0.611 121.015 120.300 0.174 0.000 2.499 183 Y HA 0.649 5.199 4.550 -0.000 0.000 0.347 183 Y C 0.990 176.953 175.900 0.106 0.000 0.987 183 Y CA 0.881 59.022 58.100 0.068 0.000 1.044 183 Y CB 2.252 40.801 38.460 0.149 0.000 1.245 183 Y HN 1.666 nan 8.280 nan 0.000 0.461 184 S N 2.020 117.341 115.700 -0.631 0.000 4.116 184 S HA -0.318 4.153 4.470 0.000 0.000 0.623 184 S C 1.579 176.178 174.600 -0.002 0.000 1.933 184 S CA 1.978 59.981 58.200 -0.329 0.000 4.224 184 S CB -1.689 61.425 63.200 -0.143 0.000 0.208 184 S HN 1.644 nan 8.310 nan 0.000 0.527 185 G N 0.862 109.787 108.800 0.207 0.000 2.485 185 G HA2 0.059 4.019 3.960 0.000 0.000 0.221 185 G HA3 0.059 4.019 3.960 0.000 0.000 0.221 185 G C 1.490 176.546 174.900 0.260 0.000 1.115 185 G CA 1.318 46.620 45.100 0.337 0.000 0.751 185 G HN 1.404 nan 8.290 nan 0.000 0.567 186 G N 0.507 109.443 108.800 0.226 0.000 2.464 186 G HA2 0.190 4.151 3.960 0.000 0.000 0.217 186 G HA3 0.190 4.151 3.960 0.000 0.000 0.217 186 G C 1.867 176.734 174.900 -0.056 0.000 1.138 186 G CA 1.245 46.366 45.100 0.034 0.000 0.793 186 G HN 0.586 nan 8.290 nan 0.000 0.539 187 A N -0.004 122.791 122.820 -0.041 0.000 1.930 187 A HA 0.009 4.329 4.320 0.000 0.000 0.215 187 A C 2.036 179.484 177.584 -0.227 0.000 1.176 187 A CA 1.520 53.466 52.037 -0.153 0.000 0.632 187 A CB -0.737 18.153 19.000 -0.183 0.000 0.819 187 A HN 0.478 nan 8.150 nan 0.000 0.445 188 H N 0.345 119.315 119.070 -0.167 0.000 2.352 188 H HA -0.127 4.429 4.556 0.000 0.000 0.299 188 H C 2.192 177.496 175.328 -0.040 0.000 1.097 188 H CA 1.821 57.813 56.048 -0.093 0.000 1.311 188 H CB -0.110 29.628 29.762 -0.041 0.000 1.377 188 H HN 0.401 nan 8.280 nan 0.000 0.504 189 A N 0.127 122.911 122.820 -0.059 0.000 1.898 189 A HA -0.125 4.195 4.320 0.000 0.000 0.216 189 A C 2.659 180.135 177.584 -0.181 0.000 1.181 189 A CA 1.914 53.847 52.037 -0.173 0.000 0.620 189 A CB -0.948 17.733 19.000 -0.533 0.000 0.819 189 A HN 0.532 nan 8.150 nan 0.000 0.442 190 T N -0.681 113.741 114.554 -0.220 0.000 2.674 190 T HA -0.138 4.212 4.350 0.000 0.000 0.265 190 T C 1.860 176.402 174.700 -0.263 0.000 1.039 190 T CA 1.466 63.450 62.100 -0.192 0.000 1.150 190 T CB -0.653 68.127 68.868 -0.145 0.000 0.864 190 T HN 0.157 nan 8.240 nan 0.000 0.427 191 V N -0.214 119.371 119.914 -0.548 0.000 2.392 191 V HA -0.191 3.929 4.120 0.000 0.000 0.249 191 V C 1.985 177.828 176.094 -0.418 0.000 1.059 191 V CA 1.728 63.689 62.300 -0.565 0.000 1.051 191 V CB -0.511 30.815 31.823 -0.829 0.000 0.658 191 V HN 0.652 nan 8.190 nan 0.000 0.455 192 W N -0.292 120.756 121.300 -0.420 0.000 2.388 192 W HA -0.017 4.644 4.660 0.000 0.000 0.294 192 W C 2.531 178.921 176.519 -0.215 0.000 1.212 192 W CA 1.587 58.710 57.345 -0.369 0.000 1.271 192 W CB -0.487 28.674 29.460 -0.499 0.000 1.126 192 W HN 0.277 nan 8.180 nan 0.000 0.535 193 A N -0.042 122.802 122.820 0.041 0.000 1.933 193 A HA -0.228 4.092 4.320 0.000 0.000 0.218 193 A C 1.958 179.595 177.584 0.088 0.000 1.175 193 A CA 2.498 54.571 52.037 0.060 0.000 0.628 193 A CB -1.521 17.503 19.000 0.040 0.000 0.814 193 A HN 0.325 nan 8.150 nan 0.000 0.444 194 T N -2.971 111.633 114.554 0.084 0.000 2.867 194 T HA -0.083 4.267 4.350 0.000 0.000 0.268 194 T C 1.968 176.749 174.700 0.135 0.000 1.057 194 T CA 1.811 64.038 62.100 0.212 0.000 1.136 194 T CB -0.485 68.576 68.868 0.321 0.000 0.874 194 T HN 0.278 nan 8.240 nan 0.000 0.466 195 S N 1.641 117.338 115.700 -0.005 0.000 2.371 195 S HA 0.228 4.699 4.470 0.000 0.000 0.224 195 S C 1.860 176.482 174.600 0.036 0.000 1.029 195 S CA 0.794 58.958 58.200 -0.059 0.000 0.978 195 S CB -0.391 62.632 63.200 -0.296 0.000 0.833 195 S HN 0.439 nan 8.310 nan 0.000 0.466 196 L N 1.118 122.391 121.223 0.084 0.000 2.554 196 L HA 0.151 4.491 4.340 0.000 0.000 0.226 196 L C 2.527 179.515 176.870 0.196 0.000 1.137 196 L CA 0.327 55.260 54.840 0.154 0.000 0.863 196 L CB -0.675 41.473 42.059 0.148 0.000 0.985 196 L HN 0.274 nan 8.230 nan 0.000 0.451 197 A N 1.599 124.526 122.820 0.179 0.000 1.873 197 A HA -0.278 4.042 4.320 0.000 0.000 0.218 197 A C 2.273 179.958 177.584 0.169 0.000 1.193 197 A CA 2.136 54.286 52.037 0.189 0.000 0.629 197 A CB -0.527 18.595 19.000 0.203 0.000 0.826 197 A HN 0.612 nan 8.150 nan 0.000 0.447 198 E N 0.507 120.799 120.200 0.153 0.000 2.085 198 E HA -0.217 4.134 4.350 0.000 0.000 0.194 198 E C 1.970 178.641 176.600 0.118 0.000 0.994 198 E CA 2.196 58.669 56.400 0.122 0.000 0.801 198 E CB -0.404 29.354 29.700 0.098 0.000 0.743 198 E HN 0.663 nan 8.360 nan 0.000 0.453 199 S N -0.701 115.086 115.700 0.146 0.000 2.371 199 S HA -0.123 4.347 4.470 0.000 0.000 0.221 199 S C 2.054 176.766 174.600 0.187 0.000 1.036 199 S CA 0.629 58.921 58.200 0.153 0.000 0.965 199 S CB -0.636 62.666 63.200 0.169 0.000 0.845 199 S HN 0.486 nan 8.310 nan 0.000 0.475 200 Y N 2.338 122.689 120.300 0.085 0.000 2.347 200 Y HA 0.513 5.063 4.550 0.000 0.000 0.294 200 Y C 1.390 177.330 175.900 0.067 0.000 1.117 200 Y CA 0.467 58.613 58.100 0.078 0.000 1.184 200 Y CB 0.075 38.591 38.460 0.093 0.000 1.047 200 Y HN 0.414 nan 8.280 nan 0.000 0.546 201 A N 0.389 123.274 122.820 0.108 0.000 3.308 201 A HA 0.368 4.688 4.320 0.000 0.000 0.275 201 A C -2.059 175.556 177.584 0.052 0.000 0.950 201 A CA -0.847 51.206 52.037 0.028 0.000 0.987 201 A CB -0.224 18.820 19.000 0.073 0.000 1.146 201 A HN 0.176 nan 8.150 nan 0.000 0.488 202 P HA -0.196 nan 4.420 nan 0.000 0.221 202 P C 1.057 178.379 177.300 0.036 0.000 1.145 202 P CA 1.342 64.473 63.100 0.052 0.000 0.795 202 P CB 0.281 32.008 31.700 0.044 0.000 0.775 203 E N 0.515 120.725 120.200 0.016 0.000 2.427 203 E HA -0.051 4.299 4.350 0.000 0.000 0.196 203 E C 0.612 177.219 176.600 0.011 0.000 1.028 203 E CA 0.076 56.482 56.400 0.010 0.000 0.864 203 E CB -0.833 28.865 29.700 -0.004 0.000 0.813 203 E HN 0.306 nan 8.360 nan 0.000 0.514 204 L N 2.896 124.129 121.223 0.017 0.000 2.418 204 L HA 0.098 4.439 4.340 0.000 0.000 0.274 204 L C 0.605 177.477 176.870 0.003 0.000 1.135 204 L CA -0.363 54.483 54.840 0.011 0.000 0.870 204 L CB 0.049 42.119 42.059 0.018 0.000 1.154 204 L HN -0.057 nan 8.230 nan 0.000 0.462 205 N N 5.131 123.829 118.700 -0.003 0.000 2.971 205 N HA 0.133 4.873 4.740 0.000 0.000 0.294 205 N C -0.274 175.197 175.510 -0.064 0.000 1.210 205 N CA -0.040 53.004 53.050 -0.011 0.000 1.157 205 N CB -0.236 38.256 38.487 0.008 0.000 1.450 205 N HN 0.424 nan 8.380 nan 0.000 0.527 206 I N 1.917 122.400 120.570 -0.146 0.000 2.436 206 I HA -0.034 4.136 4.170 0.000 0.000 0.289 206 I C 1.463 177.281 176.117 -0.498 0.000 1.083 206 I CA -0.385 60.682 61.300 -0.388 0.000 1.372 206 I CB 0.928 38.563 38.000 -0.608 0.000 1.408 206 I HN 0.216 nan 8.210 nan 0.000 0.516 207 V N 2.875 122.550 119.914 -0.398 0.000 3.643 207 V HA 0.576 4.696 4.120 0.000 0.000 0.280 207 V C 0.630 176.590 176.094 -0.223 0.000 1.351 207 V CA 0.364 62.518 62.300 -0.243 0.000 1.073 207 V CB 0.018 31.761 31.823 -0.134 0.000 0.863 207 V HN 0.813 nan 8.190 nan 0.000 0.436 208 G N -0.933 107.647 108.800 -0.367 0.000 2.616 208 G HA2 0.783 4.743 3.960 0.000 0.000 0.294 208 G HA3 0.783 4.743 3.960 0.000 0.000 0.294 208 G C -1.373 173.574 174.900 0.079 0.000 1.489 208 G CA -0.038 45.074 45.100 0.019 0.000 0.836 208 G HN 1.068 nan 8.290 nan 0.000 0.527 209 A N -0.346 122.747 122.820 0.455 0.000 2.587 209 A HA 0.956 5.276 4.320 0.000 0.000 0.293 209 A C -0.645 177.202 177.584 0.438 0.000 1.087 209 A CA -0.146 52.135 52.037 0.406 0.000 0.692 209 A CB 1.919 21.196 19.000 0.461 0.000 1.291 209 A HN 2.011 nan 8.150 nan 0.000 0.407 210 S N 0.222 116.184 115.700 0.435 0.000 2.614 210 S HA 0.727 5.197 4.470 0.000 0.000 0.275 210 S C -1.317 173.597 174.600 0.523 0.000 1.161 210 S CA -0.400 58.084 58.200 0.474 0.000 0.969 210 S CB 0.571 64.169 63.200 0.663 0.000 1.059 210 S HN 1.794 nan 8.310 nan 0.000 0.482 211 H N 0.684 119.947 119.070 0.321 0.000 3.079 211 H HA 0.768 5.324 4.556 0.001 0.000 0.356 211 H C -0.306 174.659 175.328 -0.605 0.000 1.221 211 H CA -0.776 55.239 56.048 -0.054 0.000 1.185 211 H CB 0.855 30.587 29.762 -0.050 0.000 1.882 211 H HN 0.764 nan 8.280 nan 0.000 0.543 212 G N -0.583 107.602 108.800 -1.025 0.000 2.605 212 G HA2 0.498 4.459 3.960 0.000 0.000 0.296 212 G HA3 0.498 4.459 3.960 0.000 0.000 0.296 212 G C 0.431 174.674 174.900 -1.094 0.000 1.304 212 G CA -0.928 43.217 45.100 -1.592 0.000 0.941 212 G HN 1.586 nan 8.290 nan 0.000 0.475 213 G N 0.008 108.192 108.800 -1.027 0.000 2.356 213 G HA2 -0.173 3.787 3.960 0.000 0.000 0.296 213 G HA3 -0.173 3.787 3.960 0.000 0.000 0.296 213 G C 0.393 174.977 174.900 -0.525 0.000 1.022 213 G CA 0.627 45.046 45.100 -1.136 0.000 0.961 213 G HN 1.059 nan 8.290 nan 0.000 0.510 214 T N 1.848 116.316 114.554 -0.143 0.000 2.752 214 T HA 0.436 4.786 4.350 0.000 0.000 0.295 214 T C -2.109 172.588 174.700 -0.006 0.000 0.923 214 T CA -0.691 61.372 62.100 -0.062 0.000 1.112 214 T CB 1.589 70.453 68.868 -0.006 0.000 0.884 214 T HN 0.173 nan 8.240 nan 0.000 0.525 215 P HA 0.154 nan 4.420 nan 0.000 0.274 215 P C 0.949 178.269 177.300 0.032 0.000 1.291 215 P CA -0.367 62.736 63.100 0.004 0.000 0.815 215 P CB 0.423 32.121 31.700 -0.003 0.000 0.897 216 V N 0.963 120.838 119.914 -0.066 0.000 3.125 216 V HA 0.137 4.257 4.120 0.000 0.000 0.249 216 V C 0.808 176.895 176.094 -0.011 0.000 1.113 216 V CA 0.622 62.833 62.300 -0.149 0.000 1.106 216 V CB -0.155 31.475 31.823 -0.322 0.000 0.768 216 V HN 0.443 nan 8.190 nan 0.000 0.468 217 S N -0.034 115.680 115.700 0.023 0.000 2.478 217 S HA 0.768 5.238 4.470 0.000 0.000 0.312 217 S C 1.014 175.665 174.600 0.084 0.000 1.094 217 S CA 0.019 58.261 58.200 0.070 0.000 1.081 217 S CB 1.684 64.905 63.200 0.035 0.000 1.007 217 S HN 0.680 nan 8.310 nan 0.000 0.475 218 A N 5.442 128.324 122.820 0.104 0.000 1.858 218 A HA -0.073 4.247 4.320 0.000 0.000 0.216 218 A C 2.018 179.663 177.584 0.101 0.000 1.190 218 A CA 1.962 54.031 52.037 0.053 0.000 0.617 218 A CB -0.809 18.199 19.000 0.013 0.000 0.827 218 A HN 0.902 nan 8.150 nan 0.000 0.443 219 K N -0.529 119.930 120.400 0.099 0.000 2.044 219 K HA -0.236 4.084 4.320 0.000 0.000 0.210 219 K C 1.389 178.114 176.600 0.208 0.000 1.049 219 K CA 1.999 58.374 56.287 0.146 0.000 0.927 219 K CB -0.270 32.289 32.500 0.098 0.000 0.713 219 K HN 0.398 nan 8.250 nan 0.000 0.443 220 D N -0.267 120.214 120.400 0.136 0.000 2.178 220 D HA -0.099 4.541 4.640 0.000 0.000 0.202 220 D C 1.778 178.162 176.300 0.140 0.000 0.974 220 D CA 1.396 55.468 54.000 0.120 0.000 0.841 220 D CB -0.324 40.501 40.800 0.041 0.000 0.953 220 D HN 0.324 nan 8.370 nan 0.000 0.478 221 T N 0.462 115.092 114.554 0.126 0.000 2.812 221 T HA -0.109 4.241 4.350 0.000 0.000 0.264 221 T C 1.710 176.544 174.700 0.223 0.000 1.042 221 T CA 0.425 62.608 62.100 0.140 0.000 1.140 221 T CB -0.437 68.478 68.868 0.078 0.000 0.870 221 T HN 0.122 nan 8.240 nan 0.000 0.445 222 F N 2.863 122.874 119.950 0.102 0.000 2.095 222 F HA -0.217 4.310 4.527 0.000 0.000 0.298 222 F C 2.598 178.477 175.800 0.131 0.000 1.104 222 F CA 1.913 59.971 58.000 0.097 0.000 1.232 222 F CB -0.786 38.241 39.000 0.045 0.000 0.987 222 F HN 0.234 nan 8.300 nan 0.000 0.475 223 T N -2.141 112.520 114.554 0.178 0.000 2.951 223 T HA -0.195 4.155 4.350 0.000 0.000 0.268 223 T C 1.856 176.611 174.700 0.092 0.000 1.073 223 T CA 1.106 63.272 62.100 0.111 0.000 1.134 223 T CB -1.160 67.851 68.868 0.239 0.000 0.884 223 T HN 0.340 nan 8.240 nan 0.000 0.479 224 F N 1.594 121.538 119.950 -0.009 0.000 2.163 224 F HA 0.318 4.845 4.527 -0.000 0.000 0.297 224 F C 1.819 177.614 175.800 -0.008 0.000 1.094 224 F CA 0.770 58.775 58.000 0.009 0.000 1.290 224 F CB -0.152 38.866 39.000 0.029 0.000 1.017 224 F HN 0.073 nan 8.300 nan 0.000 0.483 225 L N -0.603 120.639 121.223 0.032 0.000 2.354 225 L HA 0.008 4.348 4.340 0.000 0.000 0.212 225 L C 0.491 177.287 176.870 -0.123 0.000 1.091 225 L CA -0.050 54.779 54.840 -0.019 0.000 0.828 225 L CB -0.720 41.419 42.059 0.132 0.000 0.973 225 L HN -0.017 nan 8.230 nan 0.000 0.461 226 N N 0.933 119.441 118.700 -0.319 0.000 2.412 226 N HA 0.064 4.804 4.740 0.000 0.000 0.258 226 N C 1.144 176.569 175.510 -0.142 0.000 1.236 226 N CA 1.327 54.146 53.050 -0.386 0.000 0.882 226 N CB 0.764 38.804 38.487 -0.746 0.000 1.066 226 N HN 0.308 nan 8.380 nan 0.000 0.465 227 G N 1.075 109.841 108.800 -0.057 0.000 2.189 227 G HA2 -0.202 3.758 3.960 0.000 0.000 0.267 227 G HA3 -0.202 3.758 3.960 0.000 0.000 0.267 227 G C 0.517 175.496 174.900 0.132 0.000 0.975 227 G CA 0.603 45.732 45.100 0.048 0.000 0.644 227 G HN 0.934 nan 8.290 nan 0.000 0.537 228 G N -0.366 108.479 108.800 0.076 0.000 2.642 228 G HA2 0.706 4.666 3.960 0.000 0.000 0.291 228 G HA3 0.706 4.666 3.960 0.000 0.000 0.291 228 G C -0.619 174.261 174.900 -0.032 0.000 1.345 228 G CA -0.177 45.007 45.100 0.140 0.000 1.043 228 G HN 0.056 nan 8.290 nan 0.000 0.528 229 P HA -0.020 nan 4.420 nan 0.000 0.222 229 P C 0.269 177.157 177.300 -0.686 0.000 1.147 229 P CA 1.019 63.733 63.100 -0.643 0.000 0.790 229 P CB 0.099 31.515 31.700 -0.474 0.000 0.780 230 F N -0.991 118.940 119.950 -0.031 0.000 2.772 230 F HA 0.458 4.985 4.527 0.000 0.000 0.302 230 F C 1.981 177.839 175.800 0.097 0.000 1.136 230 F CA -0.467 57.606 58.000 0.121 0.000 1.322 230 F CB -0.575 38.604 39.000 0.298 0.000 0.967 230 F HN -0.129 nan 8.300 nan 0.000 0.513 231 A N 0.269 123.126 122.820 0.061 0.000 2.070 231 A HA -0.057 4.264 4.320 0.000 0.000 0.220 231 A C 2.563 180.156 177.584 0.016 0.000 1.159 231 A CA 1.722 53.772 52.037 0.022 0.000 0.656 231 A CB -1.127 17.852 19.000 -0.034 0.000 0.800 231 A HN 0.486 nan 8.150 nan 0.000 0.453 232 G N -0.957 107.839 108.800 -0.006 0.000 2.450 232 G HA2 -0.198 3.762 3.960 0.000 0.000 0.220 232 G HA3 -0.198 3.762 3.960 0.000 0.000 0.220 232 G C 1.226 176.040 174.900 -0.143 0.000 1.130 232 G CA 1.138 46.206 45.100 -0.053 0.000 0.760 232 G HN 0.465 nan 8.290 nan 0.000 0.557 233 F N 1.604 121.680 119.950 0.210 0.000 2.234 233 F HA 0.157 4.684 4.527 0.000 0.000 0.299 233 F C 2.925 178.881 175.800 0.260 0.000 1.087 233 F CA 0.424 58.575 58.000 0.251 0.000 1.340 233 F CB -0.524 38.647 39.000 0.286 0.000 1.031 233 F HN 0.239 nan 8.300 nan 0.000 0.500 234 A N 0.052 123.050 122.820 0.297 0.000 1.877 234 A HA -0.157 4.163 4.320 0.000 0.000 0.216 234 A C 2.155 179.884 177.584 0.243 0.000 1.186 234 A CA 1.526 53.710 52.037 0.245 0.000 0.620 234 A CB -1.103 17.873 19.000 -0.041 0.000 0.822 234 A HN 0.324 nan 8.150 nan 0.000 0.443 235 L N -0.107 121.163 121.223 0.079 0.000 2.012 235 L HA -0.095 4.245 4.340 0.000 0.000 0.210 235 L C 2.688 179.581 176.870 0.038 0.000 1.073 235 L CA 2.286 57.104 54.840 -0.035 0.000 0.748 235 L CB -0.828 41.039 42.059 -0.320 0.000 0.891 235 L HN 0.351 nan 8.230 nan 0.000 0.431 236 A N -0.633 122.264 122.820 0.130 0.000 1.940 236 A HA -0.120 4.201 4.320 0.000 0.000 0.219 236 A C 2.320 180.169 177.584 0.442 0.000 1.176 236 A CA 1.681 53.883 52.037 0.275 0.000 0.631 236 A CB -1.557 17.622 19.000 0.297 0.000 0.814 236 A HN 0.554 nan 8.150 nan 0.000 0.446 237 G N -0.870 108.169 108.800 0.399 0.000 2.403 237 G HA2 -0.020 3.940 3.960 0.000 0.000 0.216 237 G HA3 -0.020 3.940 3.960 0.000 0.000 0.216 237 G C 1.480 176.418 174.900 0.062 0.000 1.154 237 G CA 1.075 46.264 45.100 0.149 0.000 0.784 237 G HN 0.308 nan 8.290 nan 0.000 0.538 238 V N 0.935 120.890 119.914 0.069 0.000 2.295 238 V HA -0.189 3.931 4.120 0.000 0.000 0.246 238 V C 3.040 179.141 176.094 0.012 0.000 1.049 238 V CA 2.242 64.535 62.300 -0.012 0.000 1.024 238 V CB -0.460 31.337 31.823 -0.044 0.000 0.648 238 V HN 0.496 nan 8.190 nan 0.000 0.447 239 S N 0.456 116.179 115.700 0.040 0.000 2.359 239 S HA -0.166 4.304 4.470 0.000 0.000 0.224 239 S C 2.059 176.705 174.600 0.077 0.000 1.035 239 S CA 2.092 60.319 58.200 0.046 0.000 1.018 239 S CB -0.707 62.521 63.200 0.047 0.000 0.876 239 S HN 0.631 nan 8.310 nan 0.000 0.448 240 G N 1.381 110.256 108.800 0.125 0.000 2.404 240 G HA2 -0.028 3.932 3.960 0.000 0.000 0.215 240 G HA3 -0.028 3.932 3.960 0.000 0.000 0.215 240 G C 1.497 176.434 174.900 0.061 0.000 1.174 240 G CA 0.728 45.903 45.100 0.125 0.000 0.780 240 G HN 0.497 nan 8.290 nan 0.000 0.537 241 L N 0.893 122.136 121.223 0.034 0.000 2.042 241 L HA -0.107 4.233 4.340 0.000 0.000 0.210 241 L C 3.152 180.099 176.870 0.129 0.000 1.076 241 L CA 1.379 56.267 54.840 0.080 0.000 0.749 241 L CB -0.454 41.606 42.059 0.003 0.000 0.893 241 L HN 0.209 nan 8.230 nan 0.000 0.432 242 S N 0.032 115.773 115.700 0.068 0.000 2.399 242 S HA -0.119 4.351 4.470 0.000 0.000 0.231 242 S C 1.938 176.575 174.600 0.061 0.000 1.022 242 S CA 1.012 59.254 58.200 0.069 0.000 0.983 242 S CB -0.194 63.030 63.200 0.040 0.000 0.803 242 S HN 0.309 nan 8.310 nan 0.000 0.480 243 L N 0.623 121.875 121.223 0.047 0.000 2.201 243 L HA -0.023 4.317 4.340 0.000 0.000 0.212 243 L C 2.418 179.282 176.870 -0.010 0.000 1.105 243 L CA 1.041 55.898 54.840 0.028 0.000 0.775 243 L CB -0.374 41.711 42.059 0.043 0.000 0.913 243 L HN 0.324 nan 8.230 nan 0.000 0.440 244 A N -2.502 120.297 122.820 -0.035 0.000 2.195 244 A HA 0.050 4.370 4.320 0.000 0.000 0.210 244 A C 0.505 177.871 177.584 -0.363 0.000 1.165 244 A CA 0.228 52.153 52.037 -0.186 0.000 0.806 244 A CB -0.039 18.828 19.000 -0.221 0.000 0.847 244 A HN 0.324 nan 8.150 nan 0.000 0.482 245 H N -0.781 118.267 119.070 -0.037 0.000 2.854 245 H HA 0.208 4.765 4.556 0.000 0.000 0.275 245 H C -2.308 173.005 175.328 -0.025 0.000 1.198 245 H CA -1.459 54.562 56.048 -0.044 0.000 1.489 245 H CB 1.359 31.088 29.762 -0.054 0.000 1.519 245 H HN 0.136 nan 8.280 nan 0.000 0.503 246 P HA -0.130 nan 4.420 nan 0.000 0.218 246 P C 1.031 178.363 177.300 0.053 0.000 1.149 246 P CA 1.066 64.188 63.100 0.036 0.000 0.817 246 P CB 0.628 32.334 31.700 0.009 0.000 0.785 247 D N -1.390 119.044 120.400 0.057 0.000 2.183 247 D HA -0.086 4.554 4.640 0.000 0.000 0.203 247 D C 1.838 178.187 176.300 0.082 0.000 0.969 247 D CA 0.843 54.879 54.000 0.060 0.000 0.842 247 D CB -0.628 40.191 40.800 0.031 0.000 0.957 247 D HN 0.172 nan 8.370 nan 0.000 0.484 248 M N 0.818 120.457 119.600 0.065 0.000 2.117 248 M HA -0.214 4.266 4.480 0.000 0.000 0.262 248 M C 2.036 178.408 176.300 0.119 0.000 1.065 248 M CA 1.612 56.954 55.300 0.070 0.000 1.114 248 M CB 0.122 32.722 32.600 -0.000 0.000 1.361 248 M HN -0.215 nan 8.290 nan 0.000 0.408 249 E N 0.526 120.780 120.200 0.089 0.000 2.049 249 E HA -0.186 4.164 4.350 0.000 0.000 0.198 249 E C 1.694 178.337 176.600 0.071 0.000 1.007 249 E CA 2.712 59.153 56.400 0.067 0.000 0.809 249 E CB -0.370 29.360 29.700 0.049 0.000 0.749 249 E HN 0.617 nan 8.360 nan 0.000 0.450 250 S N -0.341 115.407 115.700 0.081 0.000 2.356 250 S HA -0.116 4.354 4.470 0.000 0.000 0.223 250 S C 1.687 176.338 174.600 0.084 0.000 1.032 250 S CA 1.006 59.246 58.200 0.067 0.000 1.005 250 S CB -0.660 62.578 63.200 0.065 0.000 0.867 250 S HN 0.400 nan 8.310 nan 0.000 0.449 251 F N 2.156 122.102 119.950 -0.007 0.000 2.063 251 F HA -0.186 4.341 4.527 0.000 0.000 0.298 251 F C 1.946 177.740 175.800 -0.009 0.000 1.109 251 F CA 1.377 59.372 58.000 -0.009 0.000 1.212 251 F CB -0.411 38.581 39.000 -0.014 0.000 0.973 251 F HN 0.109 nan 8.300 nan 0.000 0.480 252 I N 0.065 120.703 120.570 0.113 0.000 2.202 252 I HA -0.266 3.905 4.170 0.000 0.000 0.242 252 I C 2.334 178.416 176.117 -0.060 0.000 1.091 252 I CA 1.442 62.748 61.300 0.011 0.000 1.368 252 I CB -0.562 37.470 38.000 0.054 0.000 1.058 252 I HN 0.172 nan 8.210 nan 0.000 0.410 253 E N 1.058 121.237 120.200 -0.035 0.000 2.118 253 E HA -0.247 4.103 4.350 0.000 0.000 0.195 253 E C 2.311 178.870 176.600 -0.069 0.000 0.992 253 E CA 1.484 57.859 56.400 -0.042 0.000 0.804 253 E CB -0.320 29.367 29.700 -0.022 0.000 0.741 253 E HN 0.534 nan 8.360 nan 0.000 0.458 254 A N 1.244 124.003 122.820 -0.102 0.000 2.076 254 A HA -0.169 4.151 4.320 0.000 0.000 0.220 254 A C 2.017 179.513 177.584 -0.148 0.000 1.160 254 A CA 1.299 53.259 52.037 -0.128 0.000 0.653 254 A CB -0.268 18.631 19.000 -0.168 0.000 0.801 254 A HN 0.083 nan 8.150 nan 0.000 0.455 255 R N -1.405 118.994 120.500 -0.169 0.000 2.365 255 R HA 0.345 4.685 4.340 0.000 0.000 0.223 255 R C -0.333 175.923 176.300 -0.074 0.000 0.899 255 R CA -0.336 55.678 56.100 -0.143 0.000 1.059 255 R CB 0.101 30.278 30.300 -0.205 0.000 1.086 255 R HN 0.370 nan 8.270 nan 0.000 0.522 256 L N 3.214 124.401 121.223 -0.061 0.000 2.499 256 L HA 0.003 4.343 4.340 0.000 0.000 0.273 256 L C 0.247 177.099 176.870 -0.030 0.000 1.195 256 L CA -0.248 54.570 54.840 -0.037 0.000 0.882 256 L CB 0.026 42.063 42.059 -0.037 0.000 1.133 256 L HN 0.252 nan 8.230 nan 0.000 0.483 257 N N 2.490 121.180 118.700 -0.017 0.000 2.364 257 N HA 0.290 5.030 4.740 0.000 0.000 0.264 257 N C 0.810 176.312 175.510 -0.013 0.000 1.263 257 N CA -0.037 53.005 53.050 -0.012 0.000 0.959 257 N CB 0.431 38.917 38.487 -0.001 0.000 1.204 257 N HN 0.545 nan 8.380 nan 0.000 0.550 258 A N -0.267 122.547 122.820 -0.010 0.000 1.892 258 A HA -0.287 4.033 4.320 0.000 0.000 0.218 258 A C 2.019 179.597 177.584 -0.009 0.000 1.188 258 A CA 2.169 54.200 52.037 -0.010 0.000 0.631 258 A CB -1.061 17.935 19.000 -0.007 0.000 0.822 258 A HN 0.842 nan 8.150 nan 0.000 0.447 259 K N -0.701 119.697 120.400 -0.002 0.000 2.026 259 K HA -0.099 4.221 4.320 0.000 0.000 0.208 259 K C 2.055 178.651 176.600 -0.008 0.000 1.048 259 K CA 1.573 57.861 56.287 0.002 0.000 0.929 259 K CB -0.656 31.852 32.500 0.013 0.000 0.713 259 K HN 0.355 nan 8.250 nan 0.000 0.439 260 G N 0.832 109.625 108.800 -0.013 0.000 2.440 260 G HA2 -0.286 3.674 3.960 0.000 0.000 0.218 260 G HA3 -0.286 3.674 3.960 0.000 0.000 0.218 260 G C 1.351 176.227 174.900 -0.039 0.000 1.154 260 G CA 0.782 45.865 45.100 -0.029 0.000 0.767 260 G HN 0.447 nan 8.290 nan 0.000 0.552 261 Q N -0.209 119.572 119.800 -0.032 0.000 2.050 261 Q HA -0.032 4.308 4.340 0.000 0.000 0.202 261 Q C 2.873 178.849 176.000 -0.039 0.000 0.980 261 Q CA 0.999 56.781 55.803 -0.035 0.000 0.840 261 Q CB -0.137 28.584 28.738 -0.029 0.000 0.898 261 Q HN 0.421 nan 8.270 nan 0.000 0.424 262 R N -0.254 120.227 120.500 -0.032 0.000 2.081 262 R HA -0.097 4.243 4.340 0.000 0.000 0.235 262 R C 2.323 178.595 176.300 -0.047 0.000 1.131 262 R CA 1.706 57.786 56.100 -0.033 0.000 0.960 262 R CB -0.456 29.833 30.300 -0.019 0.000 0.856 262 R HN 0.221 nan 8.270 nan 0.000 0.436 263 T N 1.769 116.297 114.554 -0.043 0.000 2.737 263 T HA -0.053 4.297 4.350 0.000 0.000 0.265 263 T C 1.840 176.461 174.700 -0.130 0.000 1.038 263 T CA 0.682 62.748 62.100 -0.058 0.000 1.144 263 T CB -0.123 68.712 68.868 -0.055 0.000 0.866 263 T HN 0.125 nan 8.240 nan 0.000 0.434 264 L N 0.504 121.658 121.223 -0.113 0.000 2.079 264 L HA -0.162 4.178 4.340 0.000 0.000 0.210 264 L C 2.487 179.292 176.870 -0.108 0.000 1.081 264 L CA 1.694 56.467 54.840 -0.112 0.000 0.752 264 L CB -0.296 41.719 42.059 -0.074 0.000 0.896 264 L HN 0.284 nan 8.230 nan 0.000 0.433 265 K N -0.681 119.663 120.400 -0.093 0.000 2.057 265 K HA -0.259 4.061 4.320 0.000 0.000 0.207 265 K C 2.049 178.566 176.600 -0.138 0.000 1.049 265 K CA 1.520 57.753 56.287 -0.090 0.000 0.931 265 K CB -0.159 32.301 32.500 -0.068 0.000 0.714 265 K HN 0.321 nan 8.250 nan 0.000 0.440 266 Q N 0.905 120.593 119.800 -0.187 0.000 2.061 266 Q HA -0.165 4.175 4.340 0.000 0.000 0.204 266 Q C 2.041 177.654 176.000 -0.644 0.000 0.984 266 Q CA 1.534 57.142 55.803 -0.325 0.000 0.846 266 Q CB -0.069 28.494 28.738 -0.292 0.000 0.902 266 Q HN 0.378 nan 8.270 nan 0.000 0.421 267 I N 0.084 120.293 120.570 -0.602 0.000 3.001 267 I HA -0.148 4.022 4.170 0.000 0.000 0.268 267 I C 1.488 177.505 176.117 -0.166 0.000 1.267 267 I CA 0.605 61.552 61.300 -0.589 0.000 1.472 267 I CB 0.105 37.936 38.000 -0.283 0.000 1.089 267 I HN 0.162 nan 8.210 nan 0.000 0.468 268 R N 0.201 120.626 120.500 -0.124 0.000 2.334 268 R HA 0.179 4.519 4.340 0.000 0.000 0.212 268 R C 0.981 177.296 176.300 0.026 0.000 0.897 268 R CA 0.108 56.207 56.100 -0.002 0.000 1.056 268 R CB 0.319 30.617 30.300 -0.003 0.000 1.046 268 R HN 0.279 nan 8.270 nan 0.000 0.513 269 G N 1.344 110.131 108.800 -0.021 0.000 2.491 269 G HA2 -0.017 3.943 3.960 0.000 0.000 0.242 269 G HA3 -0.017 3.943 3.960 0.000 0.000 0.242 269 G C -0.462 174.479 174.900 0.068 0.000 1.266 269 G CA -0.438 44.658 45.100 -0.006 0.000 0.844 269 G HN 0.215 nan 8.290 nan 0.000 0.571 270 R N 0.710 121.161 120.500 -0.082 0.000 2.504 270 R HA 0.285 4.625 4.340 0.000 0.000 0.291 270 R C 1.454 177.803 176.300 0.083 0.000 0.974 270 R CA 1.348 57.412 56.100 -0.060 0.000 1.077 270 R CB -0.228 29.813 30.300 -0.431 0.000 0.926 270 R HN 1.319 nan 8.270 nan 0.000 0.407 271 G N 3.607 112.503 108.800 0.160 0.000 2.199 271 G HA2 -0.315 3.645 3.960 0.000 0.000 0.254 271 G HA3 -0.315 3.645 3.960 0.000 0.000 0.254 271 G C -0.074 174.886 174.900 0.100 0.000 0.982 271 G CA 0.104 45.272 45.100 0.113 0.000 0.632 271 G HN 0.606 nan 8.290 nan 0.000 0.529 272 F N 2.318 122.286 119.950 0.029 0.000 2.423 272 F HA 0.584 5.111 4.527 0.000 0.000 0.356 272 F C 0.998 176.807 175.800 0.014 0.000 1.170 272 F CA -0.245 57.762 58.000 0.012 0.000 1.163 272 F CB 0.110 39.123 39.000 0.022 0.000 1.318 272 F HN 0.216 nan 8.300 nan 0.000 0.569 273 c N 4.319 122.825 118.600 -0.156 0.000 3.188 273 c HA 0.274 4.845 4.570 0.000 0.000 0.379 273 c C 1.855 175.858 174.090 -0.144 0.000 2.263 273 c CA -0.828 55.461 56.329 -0.067 0.000 1.616 273 c CB 0.893 43.380 42.510 -0.039 0.000 2.632 273 c HN 0.914 nan 8.230 nan 0.000 0.488 274 L N 1.639 122.813 121.223 -0.081 0.000 2.013 274 L HA -0.083 4.257 4.340 0.000 0.000 0.212 274 L C -0.921 175.867 176.870 -0.137 0.000 1.073 274 L CA 2.310 57.115 54.840 -0.059 0.000 0.753 274 L CB -1.173 40.868 42.059 -0.029 0.000 0.890 274 L HN 0.525 nan 8.230 nan 0.000 0.432 275 P HA -0.196 nan 4.420 nan 0.000 0.216 275 P C 1.189 178.315 177.300 -0.289 0.000 1.150 275 P CA 1.345 64.340 63.100 -0.175 0.000 0.843 275 P CB 0.053 31.667 31.700 -0.143 0.000 0.787 276 Q N -1.044 118.474 119.800 -0.471 0.000 2.172 276 Q HA -0.060 4.280 4.340 0.000 0.000 0.200 276 Q C 2.127 177.715 176.000 -0.687 0.000 0.964 276 Q CA 0.974 56.291 55.803 -0.810 0.000 0.855 276 Q CB -1.368 26.419 28.738 -1.584 0.000 0.918 276 Q HN 0.085 nan 8.270 nan 0.000 0.444 277 V N -0.325 119.332 119.914 -0.428 0.000 2.343 277 V HA -0.232 3.888 4.120 0.000 0.000 0.247 277 V C 2.066 177.980 176.094 -0.300 0.000 1.051 277 V CA 1.399 63.608 62.300 -0.152 0.000 1.036 277 V CB -0.554 31.078 31.823 -0.318 0.000 0.654 277 V HN 0.177 nan 8.190 nan 0.000 0.451 278 V N -0.172 119.545 119.914 -0.327 0.000 2.237 278 V HA -0.274 3.846 4.120 0.000 0.000 0.245 278 V C 2.301 178.254 176.094 -0.236 0.000 1.046 278 V CA 2.231 64.417 62.300 -0.191 0.000 1.007 278 V CB -0.560 31.261 31.823 -0.003 0.000 0.638 278 V HN 0.433 nan 8.190 nan 0.000 0.445 279 L N -0.305 120.773 121.223 -0.242 0.000 2.131 279 L HA -0.153 4.187 4.340 0.000 0.000 0.210 279 L C 2.507 179.210 176.870 -0.279 0.000 1.092 279 L CA 1.869 56.566 54.840 -0.239 0.000 0.759 279 L CB -0.813 41.117 42.059 -0.215 0.000 0.903 279 L HN 0.403 nan 8.230 nan 0.000 0.435 280 T N -2.142 112.188 114.554 -0.373 0.000 2.937 280 T HA -0.067 4.283 4.350 0.000 0.000 0.260 280 T C 0.778 175.141 174.700 -0.561 0.000 1.051 280 T CA 0.917 62.698 62.100 -0.531 0.000 1.141 280 T CB -0.068 68.378 68.868 -0.703 0.000 0.879 280 T HN 0.178 nan 8.240 nan 0.000 0.459 281 Y N 0.411 120.643 120.300 -0.113 0.000 2.681 281 Y HA 0.338 4.888 4.550 0.000 0.000 0.267 281 Y C -2.544 173.215 175.900 -0.235 0.000 1.166 281 Y CA -3.354 54.669 58.100 -0.127 0.000 1.209 281 Y CB -0.513 37.890 38.460 -0.096 0.000 1.161 281 Y HN 0.111 nan 8.280 nan 0.000 0.534 282 P HA -0.003 nan 4.420 nan 0.000 0.267 282 P C -0.217 176.664 177.300 -0.698 0.000 1.205 282 P CA 0.661 63.332 63.100 -0.715 0.000 0.765 282 P CB 0.184 31.286 31.700 -0.997 0.000 0.828 283 F N -1.378 118.555 119.950 -0.029 0.000 2.794 283 F HA -0.211 4.316 4.527 -0.000 0.000 0.335 283 F C 0.481 176.285 175.800 0.007 0.000 0.653 283 F CA -0.337 57.653 58.000 -0.017 0.000 1.266 283 F CB -2.582 36.406 39.000 -0.021 0.000 1.666 283 F HN 0.202 nan 8.300 nan 0.000 0.314 284 L N 2.255 123.531 121.223 0.087 0.000 2.462 284 L HA 0.316 4.656 4.340 0.000 0.000 0.272 284 L C 0.481 177.380 176.870 0.048 0.000 1.166 284 L CA 0.052 54.939 54.840 0.079 0.000 0.880 284 L CB 0.289 42.385 42.059 0.061 0.000 1.142 284 L HN 0.200 nan 8.230 nan 0.000 0.473 285 N N 3.961 122.701 118.700 0.067 0.000 2.420 285 N HA 0.099 4.839 4.740 0.000 0.000 0.249 285 N C 0.788 176.320 175.510 0.036 0.000 1.033 285 N CA -0.243 52.848 53.050 0.068 0.000 0.944 285 N CB 1.229 39.797 38.487 0.135 0.000 1.113 285 N HN 0.553 nan 8.380 nan 0.000 0.502 286 V N 3.788 123.671 119.914 -0.051 0.000 2.568 286 V HA -0.213 3.907 4.120 0.000 0.000 0.253 286 V C 1.365 177.403 176.094 -0.094 0.000 1.072 286 V CA 1.410 63.654 62.300 -0.094 0.000 1.084 286 V CB -0.880 30.910 31.823 -0.055 0.000 0.676 286 V HN 0.582 nan 8.190 nan 0.000 0.469 287 F N 1.124 121.159 119.950 0.141 0.000 2.451 287 F HA -0.124 4.403 4.527 -0.000 0.000 0.299 287 F C 2.621 178.457 175.800 0.059 0.000 1.101 287 F CA 1.217 59.278 58.000 0.103 0.000 1.436 287 F CB -0.939 38.128 39.000 0.112 0.000 1.074 287 F HN 0.296 nan 8.300 nan 0.000 0.553 288 S N -0.156 115.658 115.700 0.191 0.000 2.547 288 S HA -0.089 4.381 4.470 0.000 0.000 0.235 288 S C 1.560 176.205 174.600 0.075 0.000 0.980 288 S CA 0.765 59.035 58.200 0.118 0.000 0.941 288 S CB -0.755 62.500 63.200 0.090 0.000 0.763 288 S HN 0.492 nan 8.310 nan 0.000 0.532 289 L N 1.346 122.604 121.223 0.059 0.000 2.585 289 L HA 0.333 4.673 4.340 0.000 0.000 0.226 289 L C 0.546 177.431 176.870 0.025 0.000 1.113 289 L CA -0.268 54.585 54.840 0.021 0.000 0.876 289 L CB 0.187 42.234 42.059 -0.019 0.000 1.072 289 L HN 0.360 nan 8.230 nan 0.000 0.468 290 V N -3.826 116.125 119.914 0.063 0.000 3.113 290 V HA 0.423 4.543 4.120 0.000 0.000 0.316 290 V C 0.344 176.474 176.094 0.060 0.000 1.125 290 V CA -0.799 61.533 62.300 0.055 0.000 1.026 290 V CB 1.640 33.511 31.823 0.080 0.000 1.080 290 V HN 0.227 nan 8.190 nan 0.000 0.444 291 N N -0.477 118.238 118.700 0.025 0.000 2.313 291 N HA 0.181 4.921 4.740 0.000 0.000 0.207 291 N C -0.500 175.025 175.510 0.024 0.000 1.141 291 N CA 0.118 53.178 53.050 0.016 0.000 0.830 291 N CB 0.054 38.533 38.487 -0.013 0.000 1.008 291 N HN 0.826 nan 8.380 nan 0.000 0.481 292 D N -0.108 120.328 120.400 0.061 0.000 2.375 292 D HA 0.100 4.740 4.640 0.000 0.000 0.241 292 D C 0.715 177.065 176.300 0.083 0.000 1.361 292 D CA -0.276 53.760 54.000 0.060 0.000 0.995 292 D CB 1.144 41.977 40.800 0.056 0.000 1.312 292 D HN 0.119 nan 8.370 nan 0.000 0.576 293 T N 0.587 115.113 114.554 -0.046 0.000 2.962 293 T HA -0.096 4.254 4.350 0.000 0.000 0.270 293 T C 1.211 175.693 174.700 -0.363 0.000 1.088 293 T CA 0.623 62.546 62.100 -0.296 0.000 1.127 293 T CB 0.020 68.752 68.868 -0.226 0.000 0.883 293 T HN 0.155 nan 8.240 nan 0.000 0.493 294 N N -0.121 118.518 118.700 -0.102 0.000 2.279 294 N HA 0.274 5.014 4.740 0.000 0.000 0.226 294 N C 1.035 176.589 175.510 0.073 0.000 1.126 294 N CA -0.218 52.810 53.050 -0.037 0.000 0.846 294 N CB -0.328 38.155 38.487 -0.006 0.000 1.050 294 N HN 0.160 nan 8.380 nan 0.000 0.502 295 L N 0.365 121.692 121.223 0.174 0.000 2.079 295 L HA -0.042 4.298 4.340 0.000 0.000 0.210 295 L C 1.731 178.698 176.870 0.161 0.000 1.081 295 L CA 1.431 56.430 54.840 0.265 0.000 0.752 295 L CB -0.402 41.872 42.059 0.358 0.000 0.896 295 L HN 0.341 nan 8.230 nan 0.000 0.433 296 L N -0.558 120.766 121.223 0.167 0.000 2.127 296 L HA -0.245 4.095 4.340 0.000 0.000 0.211 296 L C 1.669 178.551 176.870 0.021 0.000 1.089 296 L CA 1.118 56.001 54.840 0.073 0.000 0.757 296 L CB -0.553 41.587 42.059 0.136 0.000 0.899 296 L HN 0.426 nan 8.230 nan 0.000 0.434 297 N N -0.652 118.065 118.700 0.028 0.000 2.299 297 N HA 0.048 4.788 4.740 0.000 0.000 0.187 297 N C 0.119 175.615 175.510 -0.023 0.000 1.099 297 N CA 0.255 53.307 53.050 0.003 0.000 0.867 297 N CB 0.405 38.899 38.487 0.011 0.000 0.974 297 N HN 0.419 nan 8.380 nan 0.000 0.477 298 E N 0.489 120.668 120.200 -0.035 0.000 2.277 298 E HA 0.508 4.858 4.350 0.000 0.000 0.274 298 E C -0.333 176.110 176.600 -0.262 0.000 1.022 298 E CA -0.568 55.773 56.400 -0.098 0.000 0.853 298 E CB 1.460 31.165 29.700 0.008 0.000 1.086 298 E HN 0.120 nan 8.360 nan 0.000 0.397 299 A N 3.633 126.298 122.820 -0.259 0.000 2.407 299 A HA 0.196 4.516 4.320 0.000 0.000 0.248 299 A C -1.615 175.563 177.584 -0.677 0.000 1.082 299 A CA -0.938 50.905 52.037 -0.322 0.000 0.785 299 A CB 0.012 18.903 19.000 -0.182 0.000 1.020 299 A HN 0.544 nan 8.150 nan 0.000 0.489 300 P HA 0.095 nan 4.420 nan 0.000 0.255 300 P C 1.154 178.267 177.300 -0.311 0.000 1.248 300 P CA 0.268 63.160 63.100 -0.347 0.000 0.807 300 P CB 0.110 31.664 31.700 -0.243 0.000 1.150 301 I N 0.679 121.020 120.570 -0.383 0.000 2.142 301 I HA -0.250 3.920 4.170 0.000 0.000 0.240 301 I C 2.551 178.560 176.117 -0.180 0.000 1.078 301 I CA 1.547 62.699 61.300 -0.246 0.000 1.343 301 I CB -0.973 36.914 38.000 -0.188 0.000 1.046 301 I HN -0.052 nan 8.210 nan 0.000 0.405 302 A N 1.131 123.858 122.820 -0.154 0.000 1.892 302 A HA -0.297 4.023 4.320 0.000 0.000 0.218 302 A C 2.498 180.034 177.584 -0.081 0.000 1.188 302 A CA 2.831 54.813 52.037 -0.093 0.000 0.631 302 A CB -1.054 17.903 19.000 -0.072 0.000 0.822 302 A HN 0.568 nan 8.150 nan 0.000 0.447 303 S N -0.606 115.034 115.700 -0.099 0.000 2.423 303 S HA -0.065 4.405 4.470 0.000 0.000 0.231 303 S C 1.760 176.314 174.600 -0.078 0.000 1.014 303 S CA 1.180 59.338 58.200 -0.070 0.000 0.965 303 S CB -0.442 62.716 63.200 -0.069 0.000 0.785 303 S HN 0.340 nan 8.310 nan 0.000 0.495 304 I N 2.211 122.692 120.570 -0.148 0.000 2.202 304 I HA -0.026 4.144 4.170 0.000 0.000 0.242 304 I C 2.426 178.463 176.117 -0.135 0.000 1.091 304 I CA 0.902 62.061 61.300 -0.235 0.000 1.368 304 I CB -1.454 36.282 38.000 -0.440 0.000 1.058 304 I HN 0.340 nan 8.210 nan 0.000 0.410 305 L N 0.362 121.528 121.223 -0.095 0.000 2.187 305 L HA -0.198 4.142 4.340 0.000 0.000 0.213 305 L C 2.392 179.298 176.870 0.061 0.000 1.100 305 L CA 1.220 56.045 54.840 -0.025 0.000 0.765 305 L CB -0.567 41.472 42.059 -0.033 0.000 0.904 305 L HN 0.245 nan 8.230 nan 0.000 0.437 306 K N -0.311 120.129 120.400 0.066 0.000 2.366 306 K HA -0.085 4.236 4.320 0.000 0.000 0.198 306 K C 1.951 178.711 176.600 0.267 0.000 1.044 306 K CA 0.676 57.043 56.287 0.133 0.000 0.973 306 K CB 0.108 32.662 32.500 0.089 0.000 0.767 306 K HN 0.462 nan 8.250 nan 0.000 0.475 307 Q N 0.521 120.458 119.800 0.229 0.000 2.163 307 Q HA -0.025 4.315 4.340 0.000 0.000 0.198 307 Q C 0.395 176.683 176.000 0.480 0.000 0.954 307 Q CA 0.702 56.684 55.803 0.299 0.000 0.851 307 Q CB 0.469 29.271 28.738 0.106 0.000 0.928 307 Q HN 0.128 nan 8.270 nan 0.000 0.459 308 E N 1.123 121.517 120.200 0.324 0.000 2.364 308 E HA 0.122 4.472 4.350 0.000 0.000 0.270 308 E C -0.637 176.206 176.600 0.406 0.000 1.398 308 E CA 0.130 56.713 56.400 0.305 0.000 1.721 308 E CB 0.610 30.361 29.700 0.084 0.000 1.525 308 E HN 0.004 nan 8.360 nan 0.000 0.446 309 T N -1.479 113.408 114.554 0.555 0.000 2.942 309 T HA 0.226 4.576 4.350 0.000 0.000 0.327 309 T C 0.177 174.991 174.700 0.189 0.000 1.360 309 T CA -0.575 61.729 62.100 0.340 0.000 1.055 309 T CB 1.379 70.355 68.868 0.179 0.000 1.261 309 T HN -0.026 nan 8.240 nan 0.000 0.485 310 V N 1.410 121.274 119.914 -0.083 0.000 3.319 310 V HA 0.526 4.646 4.120 0.000 0.000 0.317 310 V C 0.251 176.331 176.094 -0.024 0.000 1.411 310 V CA -0.218 61.949 62.300 -0.221 0.000 1.112 310 V CB 0.348 31.833 31.823 -0.564 0.000 1.031 310 V HN 0.548 nan 8.190 nan 0.000 0.448 311 V N 2.075 121.981 119.914 -0.013 0.000 2.389 311 V HA 0.199 4.319 4.120 0.000 0.000 0.264 311 V C 1.547 177.603 176.094 -0.063 0.000 1.049 311 V CA 0.293 62.593 62.300 0.001 0.000 0.932 311 V CB 1.004 32.820 31.823 -0.012 0.000 1.011 311 V HN 0.547 nan 8.190 nan 0.000 0.475 312 Q N 5.763 125.501 119.800 -0.103 0.000 2.124 312 Q HA -0.151 4.189 4.340 0.000 0.000 0.202 312 Q C 2.128 178.058 176.000 -0.117 0.000 0.977 312 Q CA 2.204 57.913 55.803 -0.157 0.000 0.850 312 Q CB -0.281 28.355 28.738 -0.171 0.000 0.901 312 Q HN 0.882 nan 8.270 nan 0.000 0.429 313 A N 0.196 122.964 122.820 -0.086 0.000 2.024 313 A HA -0.218 4.103 4.320 0.000 0.000 0.220 313 A C 1.967 179.526 177.584 -0.042 0.000 1.164 313 A CA 1.801 53.801 52.037 -0.062 0.000 0.643 313 A CB -0.533 18.434 19.000 -0.054 0.000 0.806 313 A HN 0.607 nan 8.150 nan 0.000 0.451 314 E N -0.722 119.458 120.200 -0.034 0.000 2.307 314 E HA 0.324 4.674 4.350 0.000 0.000 0.195 314 E C 0.845 177.450 176.600 0.007 0.000 0.975 314 E CA 0.356 56.754 56.400 -0.004 0.000 0.878 314 E CB 0.035 29.744 29.700 0.015 0.000 0.845 314 E HN 0.521 nan 8.360 nan 0.000 0.488 315 A N 0.984 123.783 122.820 -0.034 0.000 2.407 315 A HA 0.137 4.457 4.320 0.000 0.000 0.248 315 A C 0.939 178.524 177.584 0.002 0.000 1.082 315 A CA 0.336 52.360 52.037 -0.022 0.000 0.785 315 A CB 0.591 19.404 19.000 -0.310 0.000 1.020 315 A HN 0.299 nan 8.150 nan 0.000 0.489 316 S N 0.177 115.966 115.700 0.149 0.000 2.631 316 S HA 0.269 4.739 4.470 0.000 0.000 0.217 316 S C 0.084 174.802 174.600 0.196 0.000 0.958 316 S CA 0.414 58.699 58.200 0.141 0.000 0.920 316 S CB -0.837 62.448 63.200 0.141 0.000 0.776 316 S HN 0.942 nan 8.310 nan 0.000 0.517 317 Y N -1.374 118.956 120.300 0.051 0.000 2.638 317 Y HA 0.736 5.286 4.550 0.000 0.000 0.339 317 Y C -0.648 175.273 175.900 0.034 0.000 1.084 317 Y CA -1.408 56.724 58.100 0.053 0.000 1.068 317 Y CB 0.470 38.987 38.460 0.094 0.000 1.294 317 Y HN -0.199 nan 8.280 nan 0.000 0.480 318 T N 2.957 117.473 114.554 -0.063 0.000 2.727 318 T HA 0.329 4.679 4.350 0.000 0.000 0.295 318 T C -0.177 174.390 174.700 -0.221 0.000 0.915 318 T CA -0.441 61.565 62.100 -0.156 0.000 1.066 318 T CB 0.075 68.928 68.868 -0.025 0.000 0.891 318 T HN 0.534 nan 8.240 nan 0.000 0.516 319 V N 3.995 123.655 119.914 -0.424 0.000 2.637 319 V HA 0.129 4.249 4.120 0.000 0.000 0.296 319 V C 1.070 177.103 176.094 -0.101 0.000 1.046 319 V CA -0.435 61.697 62.300 -0.279 0.000 1.066 319 V CB 1.344 32.977 31.823 -0.317 0.000 0.968 319 V HN 0.941 nan 8.190 nan 0.000 0.483 320 S N 3.392 119.083 115.700 -0.016 0.000 2.563 320 S HA 0.180 4.650 4.470 0.000 0.000 0.284 320 S C -0.178 174.368 174.600 -0.090 0.000 1.331 320 S CA -0.383 57.800 58.200 -0.028 0.000 1.047 320 S CB 0.536 63.739 63.200 0.005 0.000 0.859 320 S HN 0.540 nan 8.310 nan 0.000 0.514 321 V N 7.978 127.828 119.914 -0.106 0.000 2.276 321 V HA 0.307 4.427 4.120 0.000 0.000 0.268 321 V C -2.241 173.739 176.094 -0.191 0.000 1.032 321 V CA -1.742 60.457 62.300 -0.168 0.000 0.810 321 V CB 0.650 32.367 31.823 -0.178 0.000 1.060 321 V HN 0.731 nan 8.190 nan 0.000 0.446 322 P HA 0.060 nan 4.420 nan 0.000 0.263 322 P C 0.555 177.540 177.300 -0.524 0.000 1.175 322 P CA 0.205 63.019 63.100 -0.478 0.000 0.761 322 P CB 0.738 31.980 31.700 -0.762 0.000 0.794 323 K N 2.446 122.593 120.400 -0.421 0.000 2.334 323 K HA 0.111 4.432 4.320 0.000 0.000 0.195 323 K C 0.903 177.400 176.600 -0.173 0.000 1.045 323 K CA 0.328 56.479 56.287 -0.227 0.000 1.004 323 K CB -0.358 32.096 32.500 -0.078 0.000 0.837 323 K HN 0.502 nan 8.250 nan 0.000 0.510 324 F N 2.270 122.246 119.950 0.043 0.000 2.490 324 F HA 0.313 4.840 4.527 0.000 0.000 0.336 324 F C -2.244 173.618 175.800 0.103 0.000 1.178 324 F CA -3.283 54.752 58.000 0.059 0.000 1.301 324 F CB -1.167 37.864 39.000 0.052 0.000 1.175 324 F HN -0.234 nan 8.300 nan 0.000 0.593 325 P HA 0.212 nan 4.420 nan 0.000 0.264 325 P C -0.883 176.795 177.300 0.629 0.000 1.193 325 P CA 0.110 63.474 63.100 0.441 0.000 0.763 325 P CB 0.515 32.443 31.700 0.379 0.000 0.810 326 R N 1.929 122.677 120.500 0.412 0.000 2.795 326 R HA 0.636 4.977 4.340 0.000 0.000 0.275 326 R C -1.243 174.900 176.300 -0.262 0.000 0.981 326 R CA -0.779 55.440 56.100 0.198 0.000 0.917 326 R CB 1.755 32.108 30.300 0.090 0.000 1.202 326 R HN 0.355 nan 8.270 nan 0.000 0.469 327 F N 2.770 122.313 119.950 -0.679 0.000 2.493 327 F HA 0.593 5.120 4.527 -0.000 0.000 0.329 327 F C -1.226 174.477 175.800 -0.162 0.000 1.126 327 F CA -0.794 56.817 58.000 -0.647 0.000 0.937 327 F CB 0.975 39.311 39.000 -1.108 0.000 1.146 327 F HN 0.308 nan 8.300 nan 0.000 0.442 328 I N 6.488 126.663 120.570 -0.659 0.000 2.499 328 I HA 0.360 4.530 4.170 0.000 0.000 0.288 328 I C -1.466 174.496 176.117 -0.259 0.000 1.048 328 I CA -0.601 60.464 61.300 -0.391 0.000 1.062 328 I CB 1.413 39.294 38.000 -0.198 0.000 1.238 328 I HN 0.780 nan 8.210 nan 0.000 0.426 329 W N 6.045 127.130 121.300 -0.358 0.000 2.820 329 W HA 0.768 5.428 4.660 -0.000 0.000 0.350 329 W C -1.339 175.304 176.519 0.208 0.000 1.116 329 W CA -0.630 56.636 57.345 -0.131 0.000 1.146 329 W CB 1.020 30.474 29.460 -0.010 0.000 1.433 329 W HN 0.387 nan 8.180 nan 0.000 0.561 330 H N 0.827 120.072 119.070 0.292 0.000 3.140 330 H HA 0.355 4.911 4.556 -0.000 0.000 0.336 330 H C -1.054 174.471 175.328 0.328 0.000 1.142 330 H CA -0.295 55.901 56.048 0.247 0.000 1.308 330 H CB 2.061 32.026 29.762 0.339 0.000 1.970 330 H HN 0.919 nan 8.280 nan 0.000 0.521 331 A N 5.246 128.250 122.820 0.307 0.000 2.476 331 A HA 0.160 4.480 4.320 0.000 0.000 0.275 331 A C 1.518 179.214 177.584 0.188 0.000 1.133 331 A CA -0.142 52.057 52.037 0.270 0.000 0.797 331 A CB -0.512 18.589 19.000 0.170 0.000 1.081 331 A HN 0.684 nan 8.150 nan 0.000 0.510 332 I N 3.187 123.674 120.570 -0.139 0.000 2.194 332 I HA -0.170 4.001 4.170 0.000 0.000 0.246 332 I C -0.730 175.342 176.117 -0.074 0.000 1.093 332 I CA 1.346 62.333 61.300 -0.523 0.000 1.355 332 I CB -0.712 36.914 38.000 -0.624 0.000 1.046 332 I HN 0.466 nan 8.210 nan 0.000 0.413 333 P HA 0.041 nan 4.420 nan 0.000 0.249 333 P C -0.270 177.131 177.300 0.167 0.000 1.544 333 P CA 0.014 63.180 63.100 0.110 0.000 0.932 333 P CB -0.394 31.361 31.700 0.092 0.000 1.524 334 D N 2.158 122.682 120.400 0.206 0.000 2.531 334 D HA -0.096 4.544 4.640 0.000 0.000 0.239 334 D C 1.091 177.558 176.300 0.278 0.000 1.144 334 D CA 0.607 54.734 54.000 0.213 0.000 0.869 334 D CB 0.891 41.841 40.800 0.249 0.000 1.160 334 D HN 0.264 nan 8.370 nan 0.000 0.484 335 E N 4.397 124.721 120.200 0.206 0.000 2.476 335 E HA 0.029 4.379 4.350 0.000 0.000 0.196 335 E C 1.065 177.773 176.600 0.181 0.000 1.029 335 E CA 0.159 56.696 56.400 0.229 0.000 0.896 335 E CB 0.147 29.930 29.700 0.139 0.000 1.012 335 E HN 0.569 nan 8.360 nan 0.000 0.475 336 I N -0.191 120.410 120.570 0.051 0.000 3.570 336 I HA 0.120 4.290 4.170 0.000 0.000 0.270 336 I C 0.284 176.384 176.117 -0.029 0.000 1.162 336 I CA 0.058 61.224 61.300 -0.222 0.000 1.413 336 I CB 0.866 38.240 38.000 -1.044 0.000 1.437 336 I HN -0.189 nan 8.210 nan 0.000 0.457 337 V N 4.362 124.161 119.914 -0.190 0.000 2.384 337 V HA 0.333 4.453 4.120 0.000 0.000 0.287 337 V C -2.388 173.575 176.094 -0.218 0.000 1.020 337 V CA -1.709 60.498 62.300 -0.156 0.000 0.850 337 V CB 1.339 33.091 31.823 -0.119 0.000 0.987 337 V HN 0.050 nan 8.190 nan 0.000 0.436 338 P HA 0.014 nan 4.420 nan 0.000 0.271 338 P C -0.035 177.062 177.300 -0.337 0.000 1.216 338 P CA 0.059 62.611 63.100 -0.914 0.000 0.771 338 P CB 0.998 32.019 31.700 -1.133 0.000 0.864 339 Y N 3.730 123.850 120.300 -0.299 0.000 2.200 339 Y HA -0.212 4.338 4.550 0.000 0.000 0.290 339 Y C 2.300 178.014 175.900 -0.310 0.000 1.137 339 Y CA 1.812 59.689 58.100 -0.372 0.000 1.163 339 Y CB -0.404 38.011 38.460 -0.076 0.000 0.988 339 Y HN 0.233 nan 8.280 nan 0.000 0.518 340 Q N 0.080 119.670 119.800 -0.350 0.000 2.084 340 Q HA -0.109 4.231 4.340 0.000 0.000 0.202 340 Q C -0.277 175.507 176.000 -0.360 0.000 0.978 340 Q CA 1.891 57.476 55.803 -0.363 0.000 0.844 340 Q CB -1.905 26.764 28.738 -0.115 0.000 0.898 340 Q HN 0.437 nan 8.270 nan 0.000 0.426 341 P HA -0.107 nan 4.420 nan 0.000 0.216 341 P C 1.055 178.201 177.300 -0.258 0.000 1.150 341 P CA 1.946 64.914 63.100 -0.221 0.000 0.837 341 P CB -0.196 31.403 31.700 -0.168 0.000 0.786 342 A N 0.137 122.726 122.820 -0.384 0.000 1.902 342 A HA -0.125 4.195 4.320 0.000 0.000 0.217 342 A C 2.351 179.708 177.584 -0.379 0.000 1.181 342 A CA 2.176 53.999 52.037 -0.357 0.000 0.623 342 A CB -1.595 17.113 19.000 -0.486 0.000 0.818 342 A HN 0.207 nan 8.150 nan 0.000 0.443 343 A N -1.066 121.392 122.820 -0.602 0.000 1.933 343 A HA -0.064 4.256 4.320 0.000 0.000 0.218 343 A C 2.296 179.656 177.584 -0.372 0.000 1.175 343 A CA 2.236 53.949 52.037 -0.541 0.000 0.628 343 A CB -1.179 17.422 19.000 -0.664 0.000 0.814 343 A HN 0.434 nan 8.150 nan 0.000 0.444 344 T N -1.517 112.867 114.554 -0.283 0.000 2.777 344 T HA -0.159 4.191 4.350 0.000 0.000 0.266 344 T C 1.769 176.362 174.700 -0.178 0.000 1.040 344 T CA 1.571 63.553 62.100 -0.195 0.000 1.141 344 T CB -0.470 68.311 68.868 -0.144 0.000 0.868 344 T HN 0.567 nan 8.240 nan 0.000 0.444 345 Y N 2.107 122.242 120.300 -0.274 0.000 2.081 345 Y HA -0.233 4.317 4.550 0.000 0.000 0.280 345 Y C 2.313 178.036 175.900 -0.295 0.000 1.163 345 Y CA 1.156 59.099 58.100 -0.261 0.000 1.135 345 Y CB -0.771 37.544 38.460 -0.241 0.000 0.970 345 Y HN -0.030 nan 8.280 nan 0.000 0.498 346 V N 0.916 120.593 119.914 -0.394 0.000 2.287 346 V HA -0.343 3.777 4.120 0.000 0.000 0.248 346 V C 2.477 178.285 176.094 -0.477 0.000 1.053 346 V CA 2.393 64.360 62.300 -0.554 0.000 1.027 346 V CB -0.769 30.527 31.823 -0.879 0.000 0.646 346 V HN 0.386 nan 8.190 nan 0.000 0.447 347 K N -0.034 120.130 120.400 -0.392 0.000 2.009 347 K HA -0.255 4.065 4.320 0.000 0.000 0.210 347 K C 2.167 178.609 176.600 -0.264 0.000 1.049 347 K CA 2.141 58.262 56.287 -0.277 0.000 0.929 347 K CB -0.195 32.181 32.500 -0.206 0.000 0.714 347 K HN 0.584 nan 8.250 nan 0.000 0.440 348 E N 0.094 120.123 120.200 -0.285 0.000 2.049 348 E HA -0.248 4.102 4.350 0.000 0.000 0.198 348 E C 2.314 178.720 176.600 -0.324 0.000 1.007 348 E CA 1.414 57.649 56.400 -0.275 0.000 0.809 348 E CB -0.038 29.500 29.700 -0.271 0.000 0.749 348 E HN 0.332 nan 8.360 nan 0.000 0.450 349 Q N 0.098 119.612 119.800 -0.477 0.000 2.061 349 Q HA -0.181 4.159 4.340 0.000 0.000 0.204 349 Q C 2.496 178.303 176.000 -0.322 0.000 0.984 349 Q CA 1.255 56.769 55.803 -0.482 0.000 0.846 349 Q CB -0.707 27.589 28.738 -0.736 0.000 0.902 349 Q HN 0.410 nan 8.270 nan 0.000 0.421 350 c N 0.487 118.911 118.600 -0.294 0.000 2.429 350 c HA -0.095 4.475 4.570 0.000 0.000 0.277 350 c C 2.853 176.849 174.090 -0.156 0.000 1.262 350 c CA 0.674 56.882 56.329 -0.201 0.000 1.733 350 c CB -1.262 41.139 42.510 -0.181 0.000 2.010 350 c HN 0.600 nan 8.230 nan 0.000 0.483 351 A N 0.112 122.836 122.820 -0.160 0.000 2.024 351 A HA -0.195 4.125 4.320 0.000 0.000 0.220 351 A C 1.950 179.464 177.584 -0.118 0.000 1.164 351 A CA 1.503 53.465 52.037 -0.124 0.000 0.643 351 A CB -0.387 18.541 19.000 -0.121 0.000 0.806 351 A HN 0.746 nan 8.150 nan 0.000 0.451 352 K N -1.568 118.746 120.400 -0.144 0.000 2.410 352 K HA 0.297 4.617 4.320 0.000 0.000 0.200 352 K C 0.773 177.302 176.600 -0.118 0.000 1.023 352 K CA 0.414 56.624 56.287 -0.129 0.000 1.149 352 K CB 0.136 32.547 32.500 -0.147 0.000 0.859 352 K HN 0.607 nan 8.250 nan 0.000 0.514 353 G N 0.960 109.691 108.800 -0.115 0.000 2.144 353 G HA2 -0.254 3.706 3.960 0.000 0.000 0.218 353 G HA3 -0.254 3.706 3.960 0.000 0.000 0.218 353 G C 0.267 175.100 174.900 -0.111 0.000 0.988 353 G CA -0.065 44.977 45.100 -0.096 0.000 0.659 353 G HN 0.431 nan 8.290 nan 0.000 0.522 354 A N -0.228 122.501 122.820 -0.152 0.000 2.366 354 A HA 0.594 4.914 4.320 0.000 0.000 0.250 354 A C 0.585 178.100 177.584 -0.114 0.000 1.099 354 A CA 0.752 52.686 52.037 -0.172 0.000 0.794 354 A CB 0.351 19.207 19.000 -0.241 0.000 1.056 354 A HN 1.094 nan 8.150 nan 0.000 0.499 355 N N -0.062 118.582 118.700 -0.094 0.000 2.664 355 N HA 0.447 5.187 4.740 0.000 0.000 0.257 355 N C -1.642 173.878 175.510 0.017 0.000 1.108 355 N CA -0.168 52.874 53.050 -0.013 0.000 0.822 355 N CB 0.103 38.613 38.487 0.037 0.000 1.199 355 N HN 0.457 nan 8.380 nan 0.000 0.529 356 I N 1.753 122.318 120.570 -0.008 0.000 2.410 356 I HA 0.278 4.448 4.170 0.000 0.000 0.286 356 I C -0.119 176.027 176.117 0.047 0.000 1.009 356 I CA -0.930 60.359 61.300 -0.018 0.000 1.111 356 I CB 1.502 39.436 38.000 -0.110 0.000 1.262 356 I HN 0.347 nan 8.210 nan 0.000 0.443 357 N N 6.713 125.460 118.700 0.078 0.000 2.406 357 N HA 0.128 4.868 4.740 0.000 0.000 0.251 357 N C -1.375 174.215 175.510 0.134 0.000 1.069 357 N CA -0.068 53.082 53.050 0.166 0.000 0.947 357 N CB 0.590 39.237 38.487 0.266 0.000 1.111 357 N HN 0.309 nan 8.380 nan 0.000 0.497 358 F N 3.259 123.183 119.950 -0.043 0.000 2.385 358 F HA 0.306 4.833 4.527 0.000 0.000 0.360 358 F C 0.228 175.977 175.800 -0.085 0.000 1.122 358 F CA -1.228 56.707 58.000 -0.109 0.000 1.090 358 F CB 0.957 39.918 39.000 -0.064 0.000 1.150 358 F HN 0.327 nan 8.300 nan 0.000 0.472 359 S N 8.649 124.111 115.700 -0.398 0.000 2.457 359 S HA 0.469 4.939 4.470 0.000 0.000 0.216 359 S C -2.920 171.262 174.600 -0.698 0.000 1.392 359 S CA -1.556 56.348 58.200 -0.494 0.000 1.102 359 S CB -0.183 62.872 63.200 -0.241 0.000 1.114 359 S HN 0.410 nan 8.310 nan 0.000 0.484 360 P HA 0.257 nan 4.420 nan 0.000 0.293 360 P C -1.281 175.764 177.300 -0.424 0.000 1.313 360 P CA -0.468 62.305 63.100 -0.545 0.000 0.787 360 P CB 0.134 31.509 31.700 -0.542 0.000 0.910 361 Y N 5.947 126.221 120.300 -0.044 0.000 2.452 361 Y HA 0.163 4.713 4.550 -0.000 0.000 0.348 361 Y C -0.835 175.038 175.900 -0.045 0.000 0.985 361 Y CA -1.886 56.221 58.100 0.012 0.000 1.214 361 Y CB 0.417 38.992 38.460 0.193 0.000 1.136 361 Y HN 0.392 nan 8.280 nan 0.000 0.523 362 P HA -0.071 nan 4.420 nan 0.000 0.221 362 P C -0.040 177.291 177.300 0.052 0.000 1.150 362 P CA 1.341 64.440 63.100 -0.002 0.000 0.800 362 P CB 0.779 32.468 31.700 -0.019 0.000 0.787 363 I N -0.292 120.344 120.570 0.109 0.000 2.437 363 I HA 0.618 4.788 4.170 0.000 0.000 0.279 363 I C -0.166 176.083 176.117 0.222 0.000 1.028 363 I CA -0.627 60.745 61.300 0.120 0.000 1.142 363 I CB 1.393 39.440 38.000 0.078 0.000 1.266 363 I HN -0.082 nan 8.210 nan 0.000 0.461 364 A N 4.906 127.851 122.820 0.208 0.000 2.522 364 A HA 0.771 5.091 4.320 0.000 0.000 0.291 364 A C -1.443 176.212 177.584 0.117 0.000 1.039 364 A CA -0.720 51.456 52.037 0.232 0.000 0.643 364 A CB 1.484 20.677 19.000 0.322 0.000 1.310 364 A HN 0.561 nan 8.150 nan 0.000 0.436 365 E N -1.374 118.850 120.200 0.039 0.000 2.440 365 E HA 0.424 4.774 4.350 0.000 0.000 0.263 365 E C 0.309 176.915 176.600 0.010 0.000 0.938 365 E CA -0.800 55.626 56.400 0.043 0.000 0.831 365 E CB 1.111 30.829 29.700 0.031 0.000 1.456 365 E HN 0.798 nan 8.360 nan 0.000 0.427 366 H N 0.287 119.291 119.070 -0.111 0.000 2.290 366 H HA -0.111 4.445 4.556 0.000 0.000 0.298 366 H C 1.717 176.957 175.328 -0.146 0.000 1.087 366 H CA 2.113 58.060 56.048 -0.170 0.000 1.291 366 H CB 0.009 29.562 29.762 -0.348 0.000 1.369 366 H HN 0.312 nan 8.280 nan 0.000 0.492 367 L N -0.314 120.812 121.223 -0.161 0.000 2.156 367 L HA -0.088 4.252 4.340 0.000 0.000 0.208 367 L C 2.718 179.474 176.870 -0.189 0.000 1.095 367 L CA 1.618 56.332 54.840 -0.211 0.000 0.770 367 L CB -0.522 41.360 42.059 -0.295 0.000 0.914 367 L HN 0.521 nan 8.230 nan 0.000 0.439 368 T N -3.375 111.005 114.554 -0.289 0.000 2.851 368 T HA -0.023 4.327 4.350 0.000 0.000 0.262 368 T C 1.980 176.048 174.700 -1.054 0.000 1.043 368 T CA 0.715 62.448 62.100 -0.611 0.000 1.140 368 T CB -0.430 68.104 68.868 -0.557 0.000 0.872 368 T HN 0.210 nan 8.240 nan 0.000 0.446 369 A N 1.596 124.045 122.820 -0.619 0.000 2.019 369 A HA -0.052 4.268 4.320 0.000 0.000 0.219 369 A C 2.265 179.738 177.584 -0.186 0.000 1.164 369 A CA 1.727 53.536 52.037 -0.380 0.000 0.644 369 A CB -0.873 18.168 19.000 0.067 0.000 0.805 369 A HN 0.722 nan 8.150 nan 0.000 0.449 370 E N -0.163 119.805 120.200 -0.387 0.000 2.085 370 E HA -0.194 4.156 4.350 0.000 0.000 0.194 370 E C 1.647 178.059 176.600 -0.313 0.000 0.994 370 E CA 1.574 57.576 56.400 -0.664 0.000 0.801 370 E CB -0.092 29.238 29.700 -0.616 0.000 0.743 370 E HN 0.560 nan 8.360 nan 0.000 0.453 371 I N 0.200 120.577 120.570 -0.322 0.000 2.400 371 I HA -0.136 4.034 4.170 0.000 0.000 0.248 371 I C 1.969 177.969 176.117 -0.195 0.000 1.109 371 I CA 0.698 61.834 61.300 -0.273 0.000 1.425 371 I CB -1.343 36.508 38.000 -0.247 0.000 1.094 371 I HN 0.113 nan 8.210 nan 0.000 0.425 372 F N 1.958 121.728 119.950 -0.300 0.000 2.120 372 F HA -0.136 4.392 4.527 0.002 0.000 0.300 372 F C 2.606 178.178 175.800 -0.380 0.000 1.095 372 F CA 1.228 58.967 58.000 -0.435 0.000 1.249 372 F CB -1.861 36.582 39.000 -0.928 0.000 0.995 372 F HN 0.114 nan 8.300 nan 0.000 0.480 373 G N -0.899 107.706 108.800 -0.324 0.000 2.880 373 G HA2 0.030 3.990 3.960 0.000 0.000 0.209 373 G HA3 0.030 3.990 3.960 0.000 0.000 0.209 373 G C 1.708 176.122 174.900 -0.809 0.000 1.157 373 G CA 0.134 44.757 45.100 -0.796 0.000 0.779 373 G HN 0.383 nan 8.290 nan 0.000 0.539 374 L N 0.231 121.195 121.223 -0.432 0.000 1.994 374 L HA -0.051 4.289 4.340 0.000 0.000 0.208 374 L C 2.776 179.472 176.870 -0.290 0.000 1.071 374 L CA 1.270 55.935 54.840 -0.292 0.000 0.745 374 L CB -0.167 41.788 42.059 -0.173 0.000 0.892 374 L HN 0.082 nan 8.230 nan 0.000 0.431 375 V N 0.291 120.057 119.914 -0.248 0.000 2.358 375 V HA -0.113 4.007 4.120 0.000 0.000 0.246 375 V C -0.342 175.627 176.094 -0.209 0.000 1.047 375 V CA 1.764 63.923 62.300 -0.235 0.000 1.035 375 V CB -1.667 30.049 31.823 -0.179 0.000 0.658 375 V HN 0.402 nan 8.190 nan 0.000 0.452 376 P HA -0.139 nan 4.420 nan 0.000 0.217 376 P C 2.074 179.097 177.300 -0.461 0.000 1.150 376 P CA 1.841 64.765 63.100 -0.293 0.000 0.832 376 P CB -0.067 31.434 31.700 -0.331 0.000 0.787 377 S N -0.899 114.535 115.700 -0.444 0.000 2.359 377 S HA -0.132 4.338 4.470 0.000 0.000 0.224 377 S C 1.804 176.390 174.600 -0.024 0.000 1.035 377 S CA 1.182 59.284 58.200 -0.164 0.000 1.018 377 S CB -0.976 62.158 63.200 -0.110 0.000 0.876 377 S HN -0.020 nan 8.310 nan 0.000 0.448 378 L N 0.085 121.171 121.223 -0.230 0.000 2.072 378 L HA -0.043 4.297 4.340 0.000 0.000 0.205 378 L C 2.465 179.162 176.870 -0.287 0.000 1.079 378 L CA 1.337 55.838 54.840 -0.565 0.000 0.752 378 L CB -0.810 40.473 42.059 -1.293 0.000 0.906 378 L HN 0.582 nan 8.230 nan 0.000 0.436 379 W N 1.175 122.300 121.300 -0.291 0.000 2.302 379 W HA -0.374 4.287 4.660 0.001 0.000 0.320 379 W C 2.508 179.030 176.519 0.005 0.000 1.241 379 W CA 1.938 59.234 57.345 -0.081 0.000 1.264 379 W CB -0.542 28.847 29.460 -0.118 0.000 1.154 379 W HN 0.134 nan 8.180 nan 0.000 0.483 380 F N 1.432 121.255 119.950 -0.212 0.000 2.120 380 F HA -0.309 4.218 4.527 -0.000 0.000 0.300 380 F C 2.298 178.014 175.800 -0.141 0.000 1.095 380 F CA 2.271 60.124 58.000 -0.246 0.000 1.249 380 F CB -0.851 38.014 39.000 -0.224 0.000 0.995 380 F HN -0.242 nan 8.300 nan 0.000 0.480 381 I N 0.592 121.221 120.570 0.098 0.000 2.163 381 I HA -0.312 3.858 4.170 0.000 0.000 0.243 381 I C 2.387 178.524 176.117 0.033 0.000 1.085 381 I CA 1.774 63.143 61.300 0.115 0.000 1.347 381 I CB -1.362 36.908 38.000 0.450 0.000 1.044 381 I HN 0.208 nan 8.210 nan 0.000 0.408 382 K N 1.145 121.674 120.400 0.214 0.000 2.009 382 K HA -0.215 4.106 4.320 0.000 0.000 0.210 382 K C 2.149 178.658 176.600 -0.150 0.000 1.049 382 K CA 1.520 57.931 56.287 0.206 0.000 0.929 382 K CB -0.096 32.529 32.500 0.208 0.000 0.714 382 K HN 0.293 nan 8.250 nan 0.000 0.440 383 Q N 0.011 119.503 119.800 -0.514 0.000 2.112 383 Q HA -0.195 4.145 4.340 0.000 0.000 0.206 383 Q C 2.259 178.017 176.000 -0.402 0.000 0.987 383 Q CA 1.729 57.214 55.803 -0.530 0.000 0.858 383 Q CB -0.427 27.894 28.738 -0.696 0.000 0.905 383 Q HN 0.505 nan 8.270 nan 0.000 0.420 384 A N 0.627 123.134 122.820 -0.522 0.000 1.898 384 A HA -0.138 4.182 4.320 0.000 0.000 0.216 384 A C 1.853 179.289 177.584 -0.247 0.000 1.181 384 A CA 1.062 52.837 52.037 -0.436 0.000 0.620 384 A CB -0.708 17.986 19.000 -0.510 0.000 0.819 384 A HN 0.233 nan 8.150 nan 0.000 0.442 385 F N 0.658 120.512 119.950 -0.161 0.000 2.216 385 F HA -0.119 4.408 4.527 0.000 0.000 0.300 385 F C 1.597 177.340 175.800 -0.096 0.000 1.085 385 F CA 1.547 59.467 58.000 -0.132 0.000 1.326 385 F CB -0.287 38.608 39.000 -0.176 0.000 1.027 385 F HN 0.230 nan 8.300 nan 0.000 0.497 386 D N -1.182 119.257 120.400 0.066 0.000 2.348 386 D HA 0.146 4.786 4.640 0.000 0.000 0.211 386 D C 2.016 178.305 176.300 -0.018 0.000 0.998 386 D CA 1.039 55.048 54.000 0.016 0.000 0.873 386 D CB -0.142 40.638 40.800 -0.034 0.000 0.925 386 D HN 0.262 nan 8.370 nan 0.000 0.524 387 G N 0.927 109.699 108.800 -0.046 0.000 2.147 387 G HA2 -0.276 3.685 3.960 0.000 0.000 0.244 387 G HA3 -0.276 3.685 3.960 0.000 0.000 0.244 387 G C 0.830 175.698 174.900 -0.054 0.000 1.005 387 G CA 0.907 45.983 45.100 -0.041 0.000 0.713 387 G HN 0.409 nan 8.290 nan 0.000 0.515 388 T N -1.476 113.019 114.554 -0.098 0.000 3.266 388 T HA 0.490 4.840 4.350 0.000 0.000 0.278 388 T C 0.883 175.510 174.700 -0.122 0.000 1.010 388 T CA 0.811 62.859 62.100 -0.087 0.000 0.909 388 T CB 0.207 69.030 68.868 -0.075 0.000 1.122 388 T HN 1.210 nan 8.240 nan 0.000 0.536 389 T N 1.244 115.700 114.554 -0.163 0.000 2.930 389 T HA 0.407 4.757 4.350 0.000 0.000 0.306 389 T C -2.445 172.257 174.700 0.002 0.000 1.045 389 T CA -1.181 60.819 62.100 -0.167 0.000 1.134 389 T CB -0.050 68.677 68.868 -0.235 0.000 0.961 389 T HN 0.057 nan 8.240 nan 0.000 0.545 390 P HA 0.113 nan 4.420 nan 0.000 0.266 390 P C -0.302 177.069 177.300 0.119 0.000 1.193 390 P CA -0.276 62.893 63.100 0.116 0.000 0.770 390 P CB 0.347 32.145 31.700 0.164 0.000 0.836 391 K N 2.094 122.549 120.400 0.092 0.000 2.316 391 K HA 0.328 4.648 4.320 0.000 0.000 0.289 391 K C -0.071 176.582 176.600 0.088 0.000 1.070 391 K CA -0.309 56.028 56.287 0.083 0.000 0.928 391 K CB 0.348 32.883 32.500 0.059 0.000 1.039 391 K HN 0.331 nan 8.250 nan 0.000 0.480 392 V N -0.099 119.872 119.914 0.096 0.000 3.001 392 V HA 0.495 4.615 4.120 0.000 0.000 0.314 392 V C -0.011 176.123 176.094 0.068 0.000 1.099 392 V CA -1.293 61.063 62.300 0.093 0.000 0.989 392 V CB 1.899 33.799 31.823 0.129 0.000 1.040 392 V HN 0.398 nan 8.190 nan 0.000 0.434 393 I N 2.508 123.112 120.570 0.057 0.000 2.505 393 I HA 0.116 4.286 4.170 0.000 0.000 0.287 393 I C 0.963 177.103 176.117 0.039 0.000 1.104 393 I CA 0.222 61.545 61.300 0.039 0.000 1.387 393 I CB 0.329 38.350 38.000 0.034 0.000 1.404 393 I HN 0.955 nan 8.210 nan 0.000 0.528 394 c N 6.802 125.412 118.600 0.017 0.000 2.437 394 c HA 0.233 4.803 4.570 0.000 0.000 0.399 394 c C 1.767 175.851 174.090 -0.011 0.000 1.478 394 c CA 1.309 57.635 56.329 -0.005 0.000 1.538 394 c CB -1.289 41.193 42.510 -0.046 0.000 2.506 394 c HN 1.120 nan 8.230 nan 0.000 0.603 395 G N 4.506 113.307 108.800 0.002 0.000 2.184 395 G HA2 -0.250 3.710 3.960 0.000 0.000 0.264 395 G HA3 -0.250 3.710 3.960 0.000 0.000 0.264 395 G C 0.416 175.397 174.900 0.134 0.000 0.975 395 G CA 0.674 45.769 45.100 -0.008 0.000 0.642 395 G HN 1.170 nan 8.290 nan 0.000 0.536 396 T N 3.538 118.158 114.554 0.111 0.000 2.867 396 T HA 0.464 4.814 4.350 0.000 0.000 0.297 396 T C -1.952 172.838 174.700 0.150 0.000 0.989 396 T CA -0.394 61.774 62.100 0.113 0.000 1.159 396 T CB 0.834 69.742 68.868 0.067 0.000 0.928 396 T HN 0.186 nan 8.240 nan 0.000 0.538 397 P HA 0.310 nan 4.420 nan 0.000 0.280 397 P C -0.927 176.342 177.300 -0.050 0.000 1.300 397 P CA -0.218 62.897 63.100 0.025 0.000 0.785 397 P CB 0.134 31.849 31.700 0.026 0.000 0.874 398 I N 5.229 125.743 120.570 -0.093 0.000 2.476 398 I HA 0.248 4.418 4.170 0.000 0.000 0.281 398 I C -2.541 173.474 176.117 -0.170 0.000 1.040 398 I CA -2.775 58.475 61.300 -0.085 0.000 1.094 398 I CB 1.775 39.771 38.000 -0.006 0.000 1.219 398 I HN -0.005 nan 8.210 nan 0.000 0.450 399 P HA 0.023 nan 4.420 nan 0.000 0.260 399 P C -0.008 177.197 177.300 -0.157 0.000 1.185 399 P CA 0.216 63.091 63.100 -0.376 0.000 0.763 399 P CB 0.490 32.064 31.700 -0.210 0.000 0.776 400 A N 5.546 128.302 122.820 -0.107 0.000 2.409 400 A HA 0.431 4.751 4.320 0.000 0.000 0.267 400 A C 0.031 177.699 177.584 0.140 0.000 1.127 400 A CA -0.141 51.950 52.037 0.089 0.000 0.795 400 A CB -0.243 18.878 19.000 0.201 0.000 1.061 400 A HN 0.425 nan 8.150 nan 0.000 0.502 401 I N 2.691 123.281 120.570 0.032 0.000 2.439 401 I HA 0.327 4.497 4.170 0.000 0.000 0.283 401 I C 0.722 176.797 176.117 -0.069 0.000 1.023 401 I CA -0.330 60.965 61.300 -0.009 0.000 1.100 401 I CB 0.926 38.904 38.000 -0.038 0.000 1.238 401 I HN 0.736 nan 8.210 nan 0.000 0.445 402 A N 4.197 126.965 122.820 -0.087 0.000 2.546 402 A HA 0.433 4.754 4.320 0.000 0.000 0.243 402 A C 1.345 178.852 177.584 -0.129 0.000 1.063 402 A CA 1.050 53.008 52.037 -0.132 0.000 0.757 402 A CB -0.189 18.737 19.000 -0.122 0.000 0.991 402 A HN 1.441 nan 8.150 nan 0.000 0.503 403 G N 1.197 109.899 108.800 -0.162 0.000 2.199 403 G HA2 -0.259 3.701 3.960 0.000 0.000 0.254 403 G HA3 -0.259 3.701 3.960 0.000 0.000 0.254 403 G C 0.611 175.438 174.900 -0.122 0.000 0.982 403 G CA 0.699 45.715 45.100 -0.141 0.000 0.632 403 G HN 0.753 nan 8.290 nan 0.000 0.529 404 I N -0.434 120.066 120.570 -0.116 0.000 3.674 404 I HA 0.105 4.275 4.170 0.000 0.000 0.248 404 I C 2.572 178.638 176.117 -0.086 0.000 1.134 404 I CA 1.227 62.474 61.300 -0.088 0.000 1.519 404 I CB -0.276 37.683 38.000 -0.068 0.000 1.598 404 I HN 0.196 nan 8.210 nan 0.000 0.442 405 T N -1.748 112.758 114.554 -0.080 0.000 3.065 405 T HA 0.100 4.450 4.350 0.000 0.000 0.252 405 T C 0.731 175.370 174.700 -0.102 0.000 1.099 405 T CA 0.510 62.575 62.100 -0.058 0.000 1.063 405 T CB -0.345 68.513 68.868 -0.017 0.000 0.948 405 T HN 0.443 nan 8.240 nan 0.000 0.506 406 T N -1.063 113.369 114.554 -0.203 0.000 2.865 406 T HA 0.679 5.029 4.350 0.000 0.000 0.294 406 T C -3.320 171.077 174.700 -0.505 0.000 1.119 406 T CA -2.092 59.746 62.100 -0.437 0.000 1.007 406 T CB 1.858 70.468 68.868 -0.430 0.000 1.225 406 T HN -0.178 nan 8.240 nan 0.000 0.515 407 P HA 0.210 nan 4.420 nan 0.000 0.272 407 P C 0.237 177.318 177.300 -0.365 0.000 1.254 407 P CA -0.282 62.480 63.100 -0.563 0.000 0.795 407 P CB 0.173 31.428 31.700 -0.743 0.000 1.022 408 S N -0.753 114.802 115.700 -0.241 0.000 2.634 408 S HA 0.390 4.860 4.470 0.000 0.000 0.261 408 S C 1.496 176.012 174.600 -0.140 0.000 1.271 408 S CA 0.025 58.126 58.200 -0.164 0.000 0.985 408 S CB 0.139 63.268 63.200 -0.119 0.000 0.968 408 S HN 0.513 nan 8.310 nan 0.000 0.568 409 A N 0.819 123.574 122.820 -0.108 0.000 1.908 409 A HA -0.113 4.207 4.320 0.000 0.000 0.218 409 A C 1.790 179.340 177.584 -0.058 0.000 1.181 409 A CA 1.848 53.832 52.037 -0.088 0.000 0.627 409 A CB -1.241 17.713 19.000 -0.078 0.000 0.818 409 A HN 0.873 nan 8.150 nan 0.000 0.445 410 D N -0.534 119.835 120.400 -0.053 0.000 2.144 410 D HA -0.143 4.498 4.640 0.000 0.000 0.199 410 D C 2.199 178.485 176.300 -0.023 0.000 0.984 410 D CA 1.480 55.460 54.000 -0.033 0.000 0.834 410 D CB -0.381 40.398 40.800 -0.035 0.000 0.955 410 D HN 0.648 nan 8.370 nan 0.000 0.465 411 Q N -0.012 119.759 119.800 -0.047 0.000 2.079 411 Q HA -0.066 4.274 4.340 0.000 0.000 0.200 411 Q C 2.362 178.376 176.000 0.022 0.000 0.974 411 Q CA 0.815 56.595 55.803 -0.039 0.000 0.840 411 Q CB 0.170 28.843 28.738 -0.108 0.000 0.898 411 Q HN 0.142 nan 8.270 nan 0.000 0.430 412 V N 0.482 120.406 119.914 0.017 0.000 2.346 412 V HA -0.172 3.948 4.120 0.000 0.000 0.244 412 V C 1.920 178.171 176.094 0.261 0.000 1.037 412 V CA 1.440 63.836 62.300 0.159 0.000 1.029 412 V CB -0.236 31.620 31.823 0.054 0.000 0.663 412 V HN 0.317 nan 8.190 nan 0.000 0.454 413 L N -0.607 120.700 121.223 0.140 0.000 2.463 413 L HA 0.497 4.837 4.340 0.000 0.000 0.219 413 L C 1.126 178.076 176.870 0.134 0.000 1.088 413 L CA 0.684 55.644 54.840 0.199 0.000 0.849 413 L CB -0.317 41.776 42.059 0.058 0.000 1.012 413 L HN 0.529 nan 8.230 nan 0.000 0.468 414 G N 0.330 109.171 108.800 0.068 0.000 2.730 414 G HA2 -0.261 3.699 3.960 0.000 0.000 0.686 414 G HA3 -0.261 3.699 3.960 0.000 0.000 0.686 414 G C 0.608 175.512 174.900 0.006 0.000 1.343 414 G CA -0.072 45.043 45.100 0.024 0.000 0.826 414 G HN 0.215 nan 8.290 nan 0.000 0.582 415 S N -0.471 115.225 115.700 -0.007 0.000 2.387 415 S HA -0.094 4.377 4.470 0.000 0.000 0.226 415 S C 1.701 176.293 174.600 -0.014 0.000 1.026 415 S CA 2.017 60.210 58.200 -0.013 0.000 0.972 415 S CB -0.162 63.028 63.200 -0.016 0.000 0.814 415 S HN 0.941 nan 8.310 nan 0.000 0.477 416 D N 1.962 122.354 120.400 -0.014 0.000 2.120 416 D HA -0.102 4.538 4.640 0.000 0.000 0.191 416 D C 1.927 178.217 176.300 -0.016 0.000 0.994 416 D CA 1.799 55.789 54.000 -0.016 0.000 0.838 416 D CB -0.646 40.142 40.800 -0.020 0.000 0.976 416 D HN 0.441 nan 8.370 nan 0.000 0.447 417 L N 0.135 121.353 121.223 -0.009 0.000 2.079 417 L HA -0.180 4.160 4.340 0.000 0.000 0.210 417 L C 2.652 179.510 176.870 -0.021 0.000 1.081 417 L CA 1.275 56.111 54.840 -0.007 0.000 0.752 417 L CB -0.524 41.550 42.059 0.025 0.000 0.896 417 L HN 0.072 nan 8.230 nan 0.000 0.433 418 A N 0.169 122.978 122.820 -0.019 0.000 1.908 418 A HA -0.230 4.090 4.320 0.000 0.000 0.218 418 A C 2.054 179.617 177.584 -0.035 0.000 1.181 418 A CA 2.037 54.053 52.037 -0.034 0.000 0.627 418 A CB -0.569 18.412 19.000 -0.031 0.000 0.818 418 A HN 0.429 nan 8.150 nan 0.000 0.445 419 N N -0.058 118.626 118.700 -0.027 0.000 2.120 419 N HA -0.164 4.577 4.740 0.000 0.000 0.188 419 N C 1.900 177.394 175.510 -0.027 0.000 1.024 419 N CA 1.695 54.731 53.050 -0.024 0.000 0.852 419 N CB -0.515 37.961 38.487 -0.018 0.000 1.003 419 N HN 0.683 nan 8.380 nan 0.000 0.424 420 Q N -0.043 119.740 119.800 -0.029 0.000 2.096 420 Q HA -0.111 4.229 4.340 0.000 0.000 0.204 420 Q C 1.965 177.932 176.000 -0.055 0.000 0.982 420 Q CA 0.879 56.662 55.803 -0.034 0.000 0.850 420 Q CB -0.194 28.525 28.738 -0.033 0.000 0.901 420 Q HN 0.233 nan 8.270 nan 0.000 0.422 421 L N 0.894 122.076 121.223 -0.068 0.000 2.046 421 L HA -0.165 4.175 4.340 0.000 0.000 0.208 421 L C 2.080 178.898 176.870 -0.087 0.000 1.077 421 L CA 1.710 56.489 54.840 -0.101 0.000 0.747 421 L CB -0.184 41.813 42.059 -0.105 0.000 0.896 421 L HN 0.002 nan 8.230 nan 0.000 0.432 422 R N -1.096 119.372 120.500 -0.053 0.000 2.120 422 R HA -0.087 4.253 4.340 0.000 0.000 0.234 422 R C 2.156 178.446 176.300 -0.017 0.000 1.123 422 R CA 1.350 57.431 56.100 -0.031 0.000 0.975 422 R CB -0.417 29.870 30.300 -0.022 0.000 0.866 422 R HN 0.369 nan 8.270 nan 0.000 0.446 423 S N 1.020 116.709 115.700 -0.018 0.000 2.474 423 S HA -0.019 4.451 4.470 0.000 0.000 0.235 423 S C 1.743 176.350 174.600 0.010 0.000 0.997 423 S CA 0.692 58.892 58.200 -0.001 0.000 0.949 423 S CB -0.053 63.146 63.200 -0.001 0.000 0.766 423 S HN 0.260 nan 8.310 nan 0.000 0.517 424 L N 1.119 122.327 121.223 -0.024 0.000 2.291 424 L HA 0.004 4.344 4.340 0.000 0.000 0.214 424 L C 0.810 177.740 176.870 0.100 0.000 1.120 424 L CA 0.337 55.171 54.840 -0.009 0.000 0.799 424 L CB -0.410 41.498 42.059 -0.252 0.000 0.925 424 L HN 0.196 nan 8.230 nan 0.000 0.446 425 D N 0.655 121.090 120.400 0.058 0.000 2.451 425 D HA 0.089 4.729 4.640 0.000 0.000 0.254 425 D C 1.224 177.582 176.300 0.097 0.000 1.204 425 D CA 1.290 55.340 54.000 0.083 0.000 0.896 425 D CB 0.801 41.631 40.800 0.049 0.000 1.136 425 D HN 0.339 nan 8.370 nan 0.000 0.499 426 G N 3.579 112.447 108.800 0.113 0.000 2.205 426 G HA2 -0.258 3.702 3.960 0.000 0.000 0.261 426 G HA3 -0.258 3.702 3.960 0.000 0.000 0.261 426 G C 0.460 175.416 174.900 0.094 0.000 0.980 426 G CA 0.276 45.427 45.100 0.085 0.000 0.632 426 G HN 0.523 nan 8.290 nan 0.000 0.533 427 K N 0.887 121.379 120.400 0.152 0.000 2.202 427 K HA 0.359 4.680 4.320 0.000 0.000 0.264 427 K C 0.791 177.454 176.600 0.105 0.000 1.010 427 K CA -0.403 55.977 56.287 0.154 0.000 0.940 427 K CB 0.440 33.073 32.500 0.221 0.000 0.983 427 K HN 0.295 nan 8.250 nan 0.000 0.475 428 Q N 1.107 120.940 119.800 0.055 0.000 2.311 428 Q HA 0.036 4.376 4.340 0.000 0.000 0.272 428 Q C 0.453 176.414 176.000 -0.065 0.000 1.012 428 Q CA 0.199 55.992 55.803 -0.018 0.000 0.891 428 Q CB 0.659 29.408 28.738 0.018 0.000 1.201 428 Q HN 0.734 nan 8.270 nan 0.000 0.391 429 S N 0.600 116.125 115.700 -0.291 0.000 2.671 429 S HA 0.474 4.944 4.470 0.000 0.000 0.272 429 S C 1.082 175.688 174.600 0.010 0.000 1.174 429 S CA -0.199 57.789 58.200 -0.353 0.000 1.004 429 S CB 0.951 63.642 63.200 -0.848 0.000 1.077 429 S HN 0.617 nan 8.310 nan 0.000 0.553 430 A N -0.284 122.618 122.820 0.136 0.000 2.131 430 A HA 0.099 4.419 4.320 0.000 0.000 0.220 430 A C 1.358 178.903 177.584 -0.066 0.000 1.158 430 A CA 1.014 53.087 52.037 0.059 0.000 0.665 430 A CB -1.074 17.992 19.000 0.111 0.000 0.795 430 A HN 0.753 nan 8.150 nan 0.000 0.460 431 F N -1.378 118.592 119.950 0.033 0.000 2.765 431 F HA 0.342 4.870 4.527 0.001 0.000 0.302 431 F C 1.980 177.897 175.800 0.195 0.000 1.111 431 F CA 0.701 58.791 58.000 0.150 0.000 1.359 431 F CB 0.359 39.360 39.000 0.001 0.000 1.097 431 F HN 0.393 nan 8.300 nan 0.000 0.577 432 G N -0.320 108.594 108.800 0.190 0.000 3.206 432 G HA2 -0.266 3.694 3.960 0.000 0.000 0.217 432 G HA3 -0.266 3.694 3.960 0.000 0.000 0.217 432 G C 0.453 175.396 174.900 0.072 0.000 1.350 432 G CA -0.396 44.775 45.100 0.119 0.000 0.836 432 G HN 0.102 nan 8.290 nan 0.000 0.548 433 K N 2.878 123.347 120.400 0.114 0.000 2.527 433 K HA 0.273 4.593 4.320 0.000 0.000 0.278 433 K C -2.278 174.250 176.600 -0.120 0.000 0.981 433 K CA -0.578 55.725 56.287 0.028 0.000 1.009 433 K CB 0.722 33.254 32.500 0.053 0.000 0.895 433 K HN 0.404 nan 8.250 nan 0.000 0.493 434 P HA 0.168 nan 4.420 nan 0.000 0.282 434 P C -0.478 176.723 177.300 -0.166 0.000 1.249 434 P CA -0.410 62.613 63.100 -0.129 0.000 0.806 434 P CB 0.418 32.107 31.700 -0.018 0.000 0.984 435 F N 0.960 120.898 119.950 -0.021 0.000 2.485 435 F HA 0.444 4.971 4.527 -0.000 0.000 0.327 435 F C 1.768 177.520 175.800 -0.079 0.000 1.203 435 F CA 1.038 58.991 58.000 -0.078 0.000 1.295 435 F CB -0.122 38.841 39.000 -0.062 0.000 1.191 435 F HN 0.391 nan 8.300 nan 0.000 0.588 436 G N 0.027 108.881 108.800 0.090 0.000 3.119 436 G HA2 0.620 4.580 3.960 0.000 0.000 0.206 436 G HA3 0.620 4.580 3.960 0.000 0.000 0.206 436 G C -2.829 172.106 174.900 0.058 0.000 1.313 436 G CA -1.210 43.918 45.100 0.047 0.000 1.010 436 G HN 0.389 nan 8.290 nan 0.000 0.578 437 P HA 0.275 nan 4.420 nan 0.000 0.275 437 P C 0.707 178.114 177.300 0.178 0.000 1.266 437 P CA -0.413 62.760 63.100 0.123 0.000 0.793 437 P CB 1.651 33.427 31.700 0.125 0.000 1.074 438 I N -0.767 119.861 120.570 0.097 0.000 2.353 438 I HA -0.083 4.087 4.170 0.000 0.000 0.248 438 I C 1.331 177.519 176.117 0.119 0.000 1.119 438 I CA 1.455 62.800 61.300 0.074 0.000 1.417 438 I CB -0.488 37.505 38.000 -0.011 0.000 1.078 438 I HN 0.458 nan 8.210 nan 0.000 0.421 439 T N -1.588 112.979 114.554 0.021 0.000 2.888 439 T HA 0.442 4.792 4.350 0.000 0.000 0.284 439 T C -2.650 171.782 174.700 -0.447 0.000 1.017 439 T CA -2.354 59.632 62.100 -0.189 0.000 1.022 439 T CB 1.525 70.306 68.868 -0.146 0.000 1.013 439 T HN -0.258 nan 8.240 nan 0.000 0.465 440 P HA 0.202 nan 4.420 nan 0.000 0.263 440 P C -1.869 175.235 177.300 -0.326 0.000 1.195 440 P CA -0.659 61.859 63.100 -0.969 0.000 0.762 440 P CB -0.272 30.939 31.700 -0.816 0.000 0.799 441 P HA 0.000 nan 4.420 nan 0.000 0.216 441 P CA 0.000 63.070 63.100 -0.050 0.000 0.800 441 P CB 0.000 31.711 31.700 0.018 0.000 0.726