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 1g19_1_A DATA FIRST_RESID 1 DATA SEQUENCE MTQTPDREKA LELAVAQIEK SYGKGSVMRL GDEARQPISV IPTGSIALDV DATA SEQUENCE ALGIGGLPRG RVIEIYGPES SGKTTVALHA VANAQAAGGV AAFIDAEHAL DATA SEQUENCE DPDYAKKLGV DTDSLLVSQP DTGEQALEIA DMLIRSGALD IVVIDSVAAL DATA SEQUENCE VPRAELEGEX XXXHVGLQAR LMSQALRKMT GALNNSGTTA IFINQLXXXX DATA SEQUENCE XXXXXXXXXX TGGKALKFYA SVRMDVRRVE TLKDGTNAVG NRTRVKVVKN DATA SEQUENCE KCLAPFKQAE FDILYGKGIS REGSLIDMGV DQGLIRKSGA WFTYEGEQLG DATA SEQUENCE QGKENARNFL VENADVADEI EKKIKEKLG 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.302 176.300 0.003 0.000 1.140 1 M CA 0.000 55.302 55.300 0.003 0.000 0.988 1 M CB 0.000 32.602 32.600 0.004 0.000 1.302 2 T N 0.690 115.246 114.554 0.003 0.000 3.085 2 T HA 0.087 4.444 4.350 0.011 0.000 0.263 2 T C 1.154 175.856 174.700 0.003 0.000 1.127 2 T CA 1.491 63.593 62.100 0.003 0.000 1.103 2 T CB -0.237 68.633 68.868 0.003 0.000 0.921 2 T HN 1.188 nan 8.240 nan 0.000 0.510 3 Q N -0.280 119.522 119.800 0.004 0.000 2.560 3 Q HA 0.261 4.608 4.340 0.011 0.000 0.303 3 Q C 0.756 176.759 176.000 0.004 0.000 1.230 3 Q CA 1.286 57.092 55.803 0.004 0.000 1.023 3 Q CB 0.004 28.745 28.738 0.005 0.000 1.317 3 Q HN 0.360 nan 8.270 nan 0.000 0.482 4 T N -1.054 113.503 114.554 0.005 0.000 3.709 4 T HA 0.164 4.521 4.350 0.011 0.000 0.211 4 T C -1.382 173.321 174.700 0.005 0.000 0.778 4 T CA 0.338 62.441 62.100 0.005 0.000 1.032 4 T CB -1.047 67.824 68.868 0.005 0.000 0.952 4 T HN 0.600 nan 8.240 nan 0.000 0.338 5 P HA 0.102 nan 4.420 nan 0.000 0.222 5 P C 0.428 177.732 177.300 0.006 0.000 1.157 5 P CA 1.697 64.800 63.100 0.006 0.000 0.816 5 P CB -0.181 31.522 31.700 0.005 0.000 0.813 6 D N 0.478 120.881 120.400 0.005 0.000 2.263 6 D HA -0.150 4.497 4.640 0.011 0.000 0.208 6 D C 2.067 178.370 176.300 0.006 0.000 0.971 6 D CA 1.632 55.635 54.000 0.006 0.000 0.867 6 D CB -1.249 39.554 40.800 0.005 0.000 0.929 6 D HN 0.123 nan 8.370 nan 0.000 0.492 7 R N 1.281 121.785 120.500 0.007 0.000 2.062 7 R HA -0.032 4.315 4.340 0.011 0.000 0.231 7 R C 2.184 178.489 176.300 0.009 0.000 1.136 7 R CA 1.481 57.586 56.100 0.008 0.000 0.948 7 R CB -1.562 28.742 30.300 0.007 0.000 0.845 7 R HN 0.172 nan 8.270 nan 0.000 0.430 8 E N 0.230 120.435 120.200 0.009 0.000 2.265 8 E HA -0.137 4.220 4.350 0.011 0.000 0.196 8 E C 1.805 178.411 176.600 0.009 0.000 0.996 8 E CA 1.348 57.754 56.400 0.009 0.000 0.832 8 E CB -0.049 29.657 29.700 0.009 0.000 0.756 8 E HN 0.659 nan 8.360 nan 0.000 0.491 9 K N 0.065 120.470 120.400 0.008 0.000 2.137 9 K HA 0.066 4.393 4.320 0.011 0.000 0.202 9 K C 1.987 178.592 176.600 0.009 0.000 1.052 9 K CA 0.786 57.078 56.287 0.008 0.000 0.961 9 K CB 0.099 32.603 32.500 0.007 0.000 0.741 9 K HN 0.034 nan 8.250 nan 0.000 0.452 10 A N 0.880 123.705 122.820 0.009 0.000 1.929 10 A HA -0.095 4.232 4.320 0.011 0.000 0.216 10 A C 1.931 179.522 177.584 0.012 0.000 1.176 10 A CA 0.900 52.943 52.037 0.010 0.000 0.628 10 A CB -0.430 18.575 19.000 0.009 0.000 0.816 10 A HN 0.318 nan 8.150 nan 0.000 0.444 11 L N 0.243 121.473 121.223 0.012 0.000 2.093 11 L HA -0.101 4.246 4.340 0.011 0.000 0.208 11 L C 2.196 179.075 176.870 0.016 0.000 1.085 11 L CA 2.511 57.360 54.840 0.015 0.000 0.755 11 L CB -0.597 41.470 42.059 0.015 0.000 0.904 11 L HN 0.606 nan 8.230 nan 0.000 0.435 12 E N -0.697 119.511 120.200 0.014 0.000 2.077 12 E HA -0.246 4.110 4.350 0.011 0.000 0.193 12 E C 2.243 178.851 176.600 0.014 0.000 0.989 12 E CA 1.992 58.401 56.400 0.014 0.000 0.800 12 E CB -0.148 29.559 29.700 0.011 0.000 0.746 12 E HN 0.499 nan 8.360 nan 0.000 0.452 13 L N 0.850 122.080 121.223 0.012 0.000 2.093 13 L HA 0.094 4.440 4.340 0.011 0.000 0.208 13 L C 2.693 179.571 176.870 0.015 0.000 1.085 13 L CA 2.180 57.027 54.840 0.011 0.000 0.755 13 L CB -1.946 40.118 42.059 0.009 0.000 0.904 13 L HN 0.401 nan 8.230 nan 0.000 0.435 14 A N -0.668 122.163 122.820 0.018 0.000 1.841 14 A HA -0.135 4.192 4.320 0.011 0.000 0.216 14 A C 2.465 180.068 177.584 0.031 0.000 1.199 14 A CA 2.128 54.180 52.037 0.024 0.000 0.621 14 A CB -1.115 17.900 19.000 0.024 0.000 0.835 14 A HN 0.529 nan 8.150 nan 0.000 0.445 15 V N 0.007 119.939 119.914 0.030 0.000 2.324 15 V HA -0.316 3.811 4.120 0.011 0.000 0.250 15 V C 3.062 179.176 176.094 0.033 0.000 1.060 15 V CA 2.168 64.489 62.300 0.035 0.000 1.042 15 V CB -1.348 30.492 31.823 0.028 0.000 0.650 15 V HN 0.670 nan 8.190 nan 0.000 0.450 16 A N -0.746 122.088 122.820 0.022 0.000 1.883 16 A HA -0.337 3.990 4.320 0.011 0.000 0.217 16 A C 2.152 179.744 177.584 0.013 0.000 1.186 16 A CA 2.247 54.294 52.037 0.016 0.000 0.624 16 A CB -0.555 18.451 19.000 0.010 0.000 0.822 16 A HN 0.645 nan 8.150 nan 0.000 0.444 17 Q N -0.555 119.252 119.800 0.013 0.000 2.124 17 Q HA -0.090 4.257 4.340 0.011 0.000 0.202 17 Q C 2.021 178.025 176.000 0.006 0.000 0.977 17 Q CA 1.505 57.310 55.803 0.003 0.000 0.850 17 Q CB -0.340 28.401 28.738 0.005 0.000 0.901 17 Q HN 0.785 nan 8.270 nan 0.000 0.429 18 I N 0.196 120.798 120.570 0.053 0.000 2.233 18 I HA -0.222 3.955 4.170 0.011 0.000 0.243 18 I C 2.164 178.350 176.117 0.114 0.000 1.093 18 I CA 1.017 62.395 61.300 0.130 0.000 1.380 18 I CB -0.238 37.854 38.000 0.154 0.000 1.067 18 I HN 0.165 nan 8.210 nan 0.000 0.413 19 E N 1.527 121.769 120.200 0.070 0.000 2.070 19 E HA -0.249 4.108 4.350 0.011 0.000 0.197 19 E C 2.105 178.717 176.600 0.021 0.000 1.004 19 E CA 1.637 58.069 56.400 0.054 0.000 0.805 19 E CB 0.031 29.752 29.700 0.034 0.000 0.744 19 E HN 0.298 nan 8.360 nan 0.000 0.451 20 K N -0.378 120.017 120.400 -0.009 0.000 2.074 20 K HA -0.151 4.176 4.320 0.011 0.000 0.209 20 K C 2.282 178.830 176.600 -0.087 0.000 1.048 20 K CA 1.774 58.038 56.287 -0.039 0.000 0.926 20 K CB -0.135 32.339 32.500 -0.043 0.000 0.713 20 K HN 0.178 nan 8.250 nan 0.000 0.444 21 S N -0.779 114.819 115.700 -0.170 0.000 2.470 21 S HA -0.008 4.469 4.470 0.011 0.000 0.222 21 S C 1.431 175.781 174.600 -0.416 0.000 1.024 21 S CA 0.231 58.216 58.200 -0.359 0.000 0.931 21 S CB -0.105 62.745 63.200 -0.582 0.000 0.791 21 S HN 0.242 nan 8.310 nan 0.000 0.513 22 Y N 2.013 122.313 120.300 0.001 0.000 2.445 22 Y HA 0.541 5.099 4.550 0.012 0.000 0.247 22 Y C 1.359 177.260 175.900 0.003 0.000 1.129 22 Y CA -0.232 57.868 58.100 -0.000 0.000 1.251 22 Y CB 0.589 39.048 38.460 -0.002 0.000 1.176 22 Y HN 0.537 nan 8.280 nan 0.000 0.522 23 G N -0.155 108.712 108.800 0.111 0.000 2.423 23 G HA2 -0.131 3.836 3.960 0.011 0.000 0.684 23 G HA3 -0.131 3.836 3.960 0.011 0.000 0.684 23 G C 0.229 175.166 174.900 0.061 0.000 1.309 23 G CA -0.667 44.477 45.100 0.073 0.000 0.950 23 G HN -0.186 nan 8.290 nan 0.000 0.587 24 K N 0.112 120.537 120.400 0.041 0.000 2.002 24 K HA -0.043 4.284 4.320 0.011 0.000 0.209 24 K C 2.588 179.206 176.600 0.030 0.000 1.048 24 K CA 2.058 58.364 56.287 0.031 0.000 0.930 24 K CB -0.846 31.667 32.500 0.022 0.000 0.714 24 K HN 0.896 nan 8.250 nan 0.000 0.438 25 G N 0.346 109.162 108.800 0.026 0.000 3.026 25 G HA2 -0.059 3.908 3.960 0.011 0.000 0.208 25 G HA3 -0.059 3.908 3.960 0.011 0.000 0.208 25 G C 1.319 176.231 174.900 0.020 0.000 1.169 25 G CA 0.150 45.259 45.100 0.015 0.000 0.788 25 G HN 0.142 nan 8.290 nan 0.000 0.533 26 S N -0.769 114.957 115.700 0.043 0.000 2.392 26 S HA -0.077 4.400 4.470 0.011 0.000 0.232 26 S C 0.799 175.417 174.600 0.031 0.000 1.041 26 S CA 1.052 59.282 58.200 0.051 0.000 1.026 26 S CB -0.033 63.237 63.200 0.116 0.000 0.845 26 S HN 0.208 nan 8.310 nan 0.000 0.465 27 V N 0.744 120.678 119.914 0.033 0.000 2.851 27 V HA 0.612 4.739 4.120 0.011 0.000 0.307 27 V C -0.593 175.515 176.094 0.023 0.000 1.129 27 V CA -0.673 61.644 62.300 0.027 0.000 0.932 27 V CB 1.800 33.644 31.823 0.035 0.000 1.024 27 V HN 0.218 nan 8.190 nan 0.000 0.426 28 M N 2.934 122.547 119.600 0.021 0.000 2.924 28 M HA 0.653 5.140 4.480 0.011 0.000 0.271 28 M C -1.252 175.064 176.300 0.027 0.000 1.280 28 M CA -0.778 54.533 55.300 0.019 0.000 0.813 28 M CB 3.040 35.644 32.600 0.007 0.000 1.658 28 M HN 0.509 nan 8.290 nan 0.000 0.467 29 R N 0.568 121.085 120.500 0.028 0.000 2.599 29 R HA 0.542 4.889 4.340 0.011 0.000 0.295 29 R C 0.428 176.752 176.300 0.040 0.000 0.963 29 R CA -0.675 55.447 56.100 0.037 0.000 0.883 29 R CB 1.585 31.903 30.300 0.030 0.000 1.171 29 R HN 0.655 nan 8.270 nan 0.000 0.450 30 L N 1.142 122.401 121.223 0.061 0.000 2.263 30 L HA -0.145 4.202 4.340 0.011 0.000 0.216 30 L C 1.861 178.761 176.870 0.049 0.000 1.111 30 L CA 1.669 56.552 54.840 0.072 0.000 0.773 30 L CB -0.365 41.760 42.059 0.110 0.000 0.906 30 L HN 0.922 nan 8.230 nan 0.000 0.439 31 G N -1.712 107.111 108.800 0.038 0.000 2.939 31 G HA2 -0.051 3.916 3.960 0.011 0.000 0.210 31 G HA3 -0.051 3.916 3.960 0.011 0.000 0.210 31 G C 0.309 175.223 174.900 0.023 0.000 1.160 31 G CA -0.290 44.828 45.100 0.030 0.000 0.770 31 G HN 0.169 nan 8.290 nan 0.000 0.543 32 D N 0.707 121.120 120.400 0.022 0.000 2.449 32 D HA 0.091 4.738 4.640 0.011 0.000 0.236 32 D C 1.044 177.352 176.300 0.014 0.000 1.149 32 D CA 0.238 54.248 54.000 0.016 0.000 0.878 32 D CB 1.029 41.838 40.800 0.014 0.000 1.198 32 D HN 0.161 nan 8.370 nan 0.000 0.446 33 E N 0.561 120.768 120.200 0.012 0.000 2.372 33 E HA 0.116 4.473 4.350 0.011 0.000 0.201 33 E C 0.769 177.374 176.600 0.008 0.000 0.938 33 E CA -0.082 56.325 56.400 0.011 0.000 0.944 33 E CB 0.117 29.824 29.700 0.011 0.000 0.937 33 E HN 0.501 nan 8.360 nan 0.000 0.495 34 A N 2.231 125.056 122.820 0.009 0.000 2.715 34 A HA -0.139 4.188 4.320 0.011 0.000 0.255 34 A C 0.625 178.212 177.584 0.006 0.000 1.299 34 A CA 0.983 53.025 52.037 0.008 0.000 1.119 34 A CB -0.247 18.758 19.000 0.008 0.000 1.104 34 A HN 0.382 nan 8.150 nan 0.000 0.536 35 R N -1.464 119.040 120.500 0.006 0.000 1.138 35 R HA -0.163 4.184 4.340 0.011 0.000 0.413 35 R C -0.763 175.539 176.300 0.004 0.000 1.362 35 R CA 1.346 57.450 56.100 0.005 0.000 1.394 35 R CB -0.489 29.814 30.300 0.005 0.000 3.813 35 R HN 1.109 nan 8.270 nan 0.000 0.482 36 Q N 2.681 122.484 119.800 0.004 0.000 3.087 36 Q HA 0.274 4.621 4.340 0.011 0.000 0.202 36 Q C -2.350 173.652 176.000 0.004 0.000 0.763 36 Q CA -0.888 54.918 55.803 0.004 0.000 1.023 36 Q CB 0.945 29.685 28.738 0.004 0.000 1.570 36 Q HN 0.561 nan 8.270 nan 0.000 0.494 37 P HA 0.231 nan 4.420 nan 0.000 0.286 37 P C 0.333 177.635 177.300 0.003 0.000 1.293 37 P CA -0.285 62.818 63.100 0.004 0.000 0.770 37 P CB 0.783 32.487 31.700 0.006 0.000 1.206 38 I N -2.571 118.001 120.570 0.003 0.000 3.645 38 I HA 0.097 4.274 4.170 0.011 0.000 0.300 38 I C 0.772 176.890 176.117 0.002 0.000 1.260 38 I CA -0.088 61.214 61.300 0.002 0.000 1.365 38 I CB -1.083 36.919 38.000 0.003 0.000 1.077 38 I HN 0.179 nan 8.210 nan 0.000 0.439 39 S N 0.697 116.399 115.700 0.003 0.000 2.456 39 S HA 0.848 5.324 4.470 0.011 0.000 0.316 39 S C -0.567 174.034 174.600 0.003 0.000 1.089 39 S CA -0.626 57.576 58.200 0.003 0.000 1.101 39 S CB 1.800 65.003 63.200 0.005 0.000 0.995 39 S HN 0.056 nan 8.310 nan 0.000 0.468 40 V N 3.606 123.521 119.914 0.001 0.000 3.098 40 V HA 0.431 4.558 4.120 0.011 0.000 0.294 40 V C -1.571 174.521 176.094 -0.003 0.000 1.351 40 V CA -0.777 61.523 62.300 -0.001 0.000 0.999 40 V CB 2.170 33.991 31.823 -0.003 0.000 1.104 40 V HN 1.008 nan 8.190 nan 0.000 0.438 41 I N 6.088 126.656 120.570 -0.003 0.000 2.354 41 I HA 0.377 4.554 4.170 0.011 0.000 0.286 41 I C -2.423 173.687 176.117 -0.013 0.000 1.007 41 I CA -1.961 59.336 61.300 -0.005 0.000 1.167 41 I CB 2.004 40.005 38.000 0.001 0.000 1.320 41 I HN 0.415 nan 8.210 nan 0.000 0.458 42 P HA -0.011 nan 4.420 nan 0.000 0.265 42 P C 0.915 178.186 177.300 -0.048 0.000 1.187 42 P CA 0.145 63.221 63.100 -0.040 0.000 0.766 42 P CB 0.585 32.257 31.700 -0.047 0.000 0.820 43 T N -0.160 114.349 114.554 -0.075 0.000 2.942 43 T HA 0.119 4.475 4.350 0.011 0.000 0.265 43 T C 1.391 175.976 174.700 -0.192 0.000 1.062 43 T CA 1.021 63.060 62.100 -0.102 0.000 1.139 43 T CB -0.629 68.165 68.868 -0.125 0.000 0.883 43 T HN 0.609 nan 8.240 nan 0.000 0.468 44 G N 0.340 108.990 108.800 -0.250 0.000 2.260 44 G HA2 -0.030 3.937 3.960 0.011 0.000 0.179 44 G HA3 -0.030 3.937 3.960 0.011 0.000 0.179 44 G C 0.149 174.793 174.900 -0.427 0.000 1.002 44 G CA 0.122 44.986 45.100 -0.394 0.000 0.677 44 G HN 1.175 nan 8.290 nan 0.000 0.486 45 S N -0.130 115.348 115.700 -0.372 0.000 2.677 45 S HA 0.556 5.033 4.470 0.011 0.000 0.283 45 S C 0.992 175.493 174.600 -0.165 0.000 1.159 45 S CA 0.153 58.169 58.200 -0.307 0.000 1.001 45 S CB 1.434 64.334 63.200 -0.500 0.000 1.032 45 S HN 1.129 nan 8.310 nan 0.000 0.487 46 I N 5.644 126.151 120.570 -0.106 0.000 2.315 46 I HA -0.037 4.140 4.170 0.011 0.000 0.251 46 I C 2.310 178.411 176.117 -0.027 0.000 1.125 46 I CA 2.355 63.618 61.300 -0.060 0.000 1.392 46 I CB -0.753 37.218 38.000 -0.049 0.000 1.065 46 I HN 0.885 nan 8.210 nan 0.000 0.424 47 A N 0.218 123.036 122.820 -0.003 0.000 1.873 47 A HA -0.248 4.079 4.320 0.011 0.000 0.218 47 A C 2.260 179.879 177.584 0.059 0.000 1.193 47 A CA 2.280 54.346 52.037 0.048 0.000 0.629 47 A CB -1.253 17.814 19.000 0.111 0.000 0.826 47 A HN 0.516 nan 8.150 nan 0.000 0.447 48 L N -0.138 121.125 121.223 0.065 0.000 2.156 48 L HA -0.071 4.276 4.340 0.011 0.000 0.208 48 L C 1.574 178.451 176.870 0.013 0.000 1.095 48 L CA 2.102 56.982 54.840 0.066 0.000 0.770 48 L CB -0.628 41.467 42.059 0.060 0.000 0.914 48 L HN 0.367 nan 8.230 nan 0.000 0.439 49 D N -0.515 119.873 120.400 -0.020 0.000 2.144 49 D HA -0.138 4.509 4.640 0.011 0.000 0.199 49 D C 2.167 178.463 176.300 -0.007 0.000 0.984 49 D CA 1.934 55.920 54.000 -0.023 0.000 0.834 49 D CB 0.071 40.847 40.800 -0.040 0.000 0.955 49 D HN 0.463 nan 8.370 nan 0.000 0.465 50 V N -0.683 119.231 119.914 0.000 0.000 2.591 50 V HA 0.089 4.215 4.120 0.011 0.000 0.249 50 V C 2.419 178.520 176.094 0.012 0.000 1.053 50 V CA 1.218 63.522 62.300 0.006 0.000 1.068 50 V CB -0.748 31.080 31.823 0.008 0.000 0.689 50 V HN 0.054 nan 8.190 nan 0.000 0.462 51 A N 0.909 123.740 122.820 0.019 0.000 1.933 51 A HA -0.016 4.310 4.320 0.011 0.000 0.218 51 A C 2.192 179.783 177.584 0.011 0.000 1.175 51 A CA 2.022 54.072 52.037 0.022 0.000 0.628 51 A CB -0.716 18.306 19.000 0.036 0.000 0.814 51 A HN 0.567 nan 8.150 nan 0.000 0.444 52 L N -1.524 119.704 121.223 0.008 0.000 2.362 52 L HA 0.012 4.358 4.340 0.011 0.000 0.219 52 L C 2.210 179.078 176.870 -0.005 0.000 1.134 52 L CA 0.752 55.592 54.840 -0.001 0.000 0.807 52 L CB -0.400 41.659 42.059 0.000 0.000 0.927 52 L HN 0.649 nan 8.230 nan 0.000 0.447 53 G N 1.255 110.054 108.800 -0.001 0.000 3.444 53 G HA2 -0.407 3.560 3.960 0.011 0.000 0.222 53 G HA3 -0.407 3.560 3.960 0.011 0.000 0.222 53 G C 0.925 175.824 174.900 -0.001 0.000 1.358 53 G CA 0.437 45.537 45.100 -0.001 0.000 0.880 53 G HN 0.467 nan 8.290 nan 0.000 0.555 54 I N 0.142 120.710 120.570 -0.003 0.000 3.605 54 I HA 0.477 4.654 4.170 0.011 0.000 0.301 54 I C 1.691 177.806 176.117 -0.004 0.000 1.267 54 I CA 0.998 62.297 61.300 -0.002 0.000 1.236 54 I CB -0.605 37.395 38.000 -0.001 0.000 1.010 54 I HN 1.715 nan 8.210 nan 0.000 0.491 55 G N 0.613 109.409 108.800 -0.006 0.000 2.143 55 G HA2 -0.026 3.941 3.960 0.011 0.000 0.249 55 G HA3 -0.026 3.941 3.960 0.011 0.000 0.249 55 G C 0.364 175.255 174.900 -0.016 0.000 0.981 55 G CA -0.144 44.949 45.100 -0.011 0.000 0.665 55 G HN 1.332 nan 8.290 nan 0.000 0.528 56 G N -1.548 107.244 108.800 -0.013 0.000 2.351 56 G HA2 0.473 4.440 3.960 0.011 0.000 0.279 56 G HA3 0.473 4.440 3.960 0.011 0.000 0.279 56 G C -0.710 174.187 174.900 -0.006 0.000 1.297 56 G CA -0.492 44.599 45.100 -0.015 0.000 0.886 56 G HN 0.875 nan 8.290 nan 0.000 0.493 57 L N 2.357 123.579 121.223 -0.002 0.000 2.371 57 L HA 0.380 4.727 4.340 0.011 0.000 0.272 57 L C -1.702 175.174 176.870 0.010 0.000 1.124 57 L CA -1.548 53.297 54.840 0.008 0.000 0.816 57 L CB 1.203 43.271 42.059 0.014 0.000 1.129 57 L HN 0.325 nan 8.230 nan 0.000 0.448 58 P HA 0.143 nan 4.420 nan 0.000 0.276 58 P C -0.875 176.437 177.300 0.020 0.000 1.230 58 P CA -0.286 62.823 63.100 0.016 0.000 0.776 58 P CB 0.742 32.453 31.700 0.018 0.000 0.888 59 R N 1.566 122.076 120.500 0.017 0.000 2.441 59 R HA 0.410 4.756 4.340 0.011 0.000 0.284 59 R C 1.278 177.592 176.300 0.023 0.000 1.070 59 R CA 0.533 56.644 56.100 0.018 0.000 1.047 59 R CB 0.261 30.569 30.300 0.013 0.000 1.016 59 R HN 0.855 nan 8.270 nan 0.000 0.477 60 G N 1.858 110.674 108.800 0.027 0.000 2.176 60 G HA2 -0.225 3.742 3.960 0.011 0.000 0.253 60 G HA3 -0.225 3.742 3.960 0.011 0.000 0.253 60 G C 0.070 174.996 174.900 0.043 0.000 0.979 60 G CA -0.193 44.926 45.100 0.032 0.000 0.641 60 G HN 0.431 nan 8.290 nan 0.000 0.530 61 R N -0.539 119.990 120.500 0.048 0.000 2.856 61 R HA 0.740 5.087 4.340 0.011 0.000 0.258 61 R C -0.285 176.065 176.300 0.084 0.000 1.066 61 R CA -0.574 55.564 56.100 0.063 0.000 1.045 61 R CB 1.514 31.846 30.300 0.053 0.000 1.178 61 R HN 0.552 nan 8.270 nan 0.000 0.499 62 V N 2.612 122.589 119.914 0.106 0.000 2.347 62 V HA 0.412 4.538 4.120 0.011 0.000 0.280 62 V C -0.645 175.533 176.094 0.141 0.000 1.021 62 V CA -0.619 61.775 62.300 0.155 0.000 0.847 62 V CB 0.911 32.828 31.823 0.158 0.000 0.990 62 V HN 0.485 nan 8.190 nan 0.000 0.444 63 I N 5.773 126.441 120.570 0.164 0.000 2.498 63 I HA 0.554 4.731 4.170 0.011 0.000 0.301 63 I C 0.053 176.285 176.117 0.191 0.000 0.984 63 I CA -0.008 61.374 61.300 0.135 0.000 1.204 63 I CB 1.813 39.870 38.000 0.095 0.000 1.362 63 I HN 0.732 nan 8.210 nan 0.000 0.471 64 E N 5.955 126.250 120.200 0.159 0.000 2.218 64 E HA 0.537 4.894 4.350 0.011 0.000 0.263 64 E C -1.585 175.137 176.600 0.203 0.000 0.879 64 E CA -0.461 56.059 56.400 0.201 0.000 0.762 64 E CB 1.249 31.049 29.700 0.168 0.000 1.166 64 E HN 0.481 nan 8.360 nan 0.000 0.415 65 I N 5.808 126.490 120.570 0.186 0.000 2.362 65 I HA 0.363 4.540 4.170 0.011 0.000 0.289 65 I C -0.815 175.404 176.117 0.172 0.000 0.994 65 I CA -0.955 60.413 61.300 0.113 0.000 1.158 65 I CB 0.684 38.730 38.000 0.076 0.000 1.315 65 I HN 0.489 nan 8.210 nan 0.000 0.451 66 Y N 4.057 124.387 120.300 0.050 0.000 2.609 66 Y HA 0.992 5.549 4.550 0.012 0.000 0.342 66 Y C -0.168 175.754 175.900 0.037 0.000 1.058 66 Y CA -1.021 57.104 58.100 0.042 0.000 1.055 66 Y CB 1.927 40.405 38.460 0.031 0.000 1.292 66 Y HN 0.689 nan 8.280 nan 0.000 0.476 67 G N 0.497 109.398 108.800 0.168 0.000 2.315 67 G HA2 0.431 4.398 3.960 0.011 0.000 0.294 67 G HA3 0.431 4.398 3.960 0.011 0.000 0.294 67 G C -3.580 171.375 174.900 0.091 0.000 1.300 67 G CA -1.316 43.827 45.100 0.071 0.000 0.843 67 G HN 0.500 nan 8.290 nan 0.000 0.527 68 P HA 0.280 nan 4.420 nan 0.000 0.274 68 P C -0.374 176.952 177.300 0.044 0.000 1.246 68 P CA -0.272 62.858 63.100 0.050 0.000 0.795 68 P CB 0.636 32.357 31.700 0.035 0.000 1.006 69 E N 0.980 121.205 120.200 0.041 0.000 2.292 69 E HA 0.096 4.452 4.350 0.011 0.000 0.265 69 E C -0.438 176.182 176.600 0.034 0.000 1.093 69 E CA 0.530 56.953 56.400 0.038 0.000 0.922 69 E CB -0.444 29.276 29.700 0.033 0.000 1.001 69 E HN 0.361 nan 8.360 nan 0.000 0.444 70 S N 1.464 117.186 115.700 0.036 0.000 4.152 70 S HA -0.123 4.354 4.470 0.011 0.000 0.363 70 S C 0.574 175.191 174.600 0.027 0.000 0.986 70 S CA 0.618 58.838 58.200 0.034 0.000 1.019 70 S CB -1.556 61.666 63.200 0.037 0.000 0.816 70 S HN 0.710 nan 8.310 nan 0.000 0.511 71 S N -0.685 115.030 115.700 0.024 0.000 2.599 71 S HA 0.621 5.098 4.470 0.011 0.000 0.236 71 S C 1.441 176.056 174.600 0.025 0.000 1.077 71 S CA 0.694 58.899 58.200 0.008 0.000 0.906 71 S CB 0.988 64.186 63.200 -0.004 0.000 0.804 71 S HN 1.439 nan 8.310 nan 0.000 0.497 72 G N 1.302 110.139 108.800 0.062 0.000 4.432 72 G HA2 0.039 4.006 3.960 0.011 0.000 0.158 72 G HA3 0.039 4.006 3.960 0.011 0.000 0.158 72 G C 0.466 175.444 174.900 0.131 0.000 1.637 72 G CA 0.236 45.410 45.100 0.123 0.000 0.900 72 G HN 0.241 nan 8.290 nan 0.000 0.292 73 K N 0.044 120.506 120.400 0.104 0.000 2.465 73 K HA -0.397 3.930 4.320 0.011 0.000 0.211 73 K C 2.529 179.199 176.600 0.117 0.000 0.729 73 K CA 4.086 60.430 56.287 0.095 0.000 1.125 73 K CB -1.594 30.953 32.500 0.079 0.000 1.061 73 K HN 0.731 nan 8.250 nan 0.000 0.630 74 T N -1.941 112.689 114.554 0.127 0.000 2.803 74 T HA -0.180 4.177 4.350 0.011 0.000 0.269 74 T C 1.945 176.740 174.700 0.159 0.000 1.052 74 T CA 2.096 64.290 62.100 0.156 0.000 1.136 74 T CB -0.734 68.241 68.868 0.178 0.000 0.864 74 T HN 0.341 nan 8.240 nan 0.000 0.467 75 T N 1.630 116.291 114.554 0.179 0.000 2.674 75 T HA -0.032 4.325 4.350 0.011 0.000 0.265 75 T C 2.124 176.919 174.700 0.159 0.000 1.039 75 T CA 1.370 63.580 62.100 0.183 0.000 1.150 75 T CB -0.658 68.367 68.868 0.262 0.000 0.864 75 T HN 0.259 nan 8.240 nan 0.000 0.427 76 V N 1.608 121.633 119.914 0.185 0.000 2.392 76 V HA -0.193 3.934 4.120 0.011 0.000 0.249 76 V C 2.772 178.935 176.094 0.115 0.000 1.059 76 V CA 1.776 64.166 62.300 0.150 0.000 1.051 76 V CB -1.080 30.827 31.823 0.140 0.000 0.658 76 V HN 0.535 nan 8.190 nan 0.000 0.455 77 A N -0.552 122.331 122.820 0.104 0.000 1.897 77 A HA -0.059 4.268 4.320 0.011 0.000 0.215 77 A C 2.169 179.798 177.584 0.076 0.000 1.181 77 A CA 1.307 53.395 52.037 0.086 0.000 0.620 77 A CB -0.439 18.615 19.000 0.091 0.000 0.821 77 A HN 0.482 nan 8.150 nan 0.000 0.443 78 L N -1.101 120.151 121.223 0.048 0.000 2.131 78 L HA -0.192 4.155 4.340 0.011 0.000 0.210 78 L C 2.634 179.425 176.870 -0.130 0.000 1.092 78 L CA 1.067 55.882 54.840 -0.042 0.000 0.759 78 L CB -0.665 41.317 42.059 -0.127 0.000 0.903 78 L HN 0.473 nan 8.230 nan 0.000 0.435 79 H N -0.209 118.836 119.070 -0.042 0.000 2.299 79 H HA -0.045 4.518 4.556 0.011 0.000 0.302 79 H C 2.274 177.569 175.328 -0.055 0.000 1.078 79 H CA 1.460 57.462 56.048 -0.077 0.000 1.323 79 H CB -0.068 29.626 29.762 -0.113 0.000 1.381 79 H HN 0.309 nan 8.280 nan 0.000 0.498 80 A N 0.559 123.434 122.820 0.093 0.000 2.076 80 A HA -0.098 4.229 4.320 0.011 0.000 0.220 80 A C 2.754 180.356 177.584 0.030 0.000 1.160 80 A CA 1.378 53.441 52.037 0.044 0.000 0.653 80 A CB -0.655 18.367 19.000 0.036 0.000 0.801 80 A HN 0.225 nan 8.150 nan 0.000 0.455 81 V N -0.808 119.123 119.914 0.027 0.000 2.535 81 V HA -0.112 4.015 4.120 0.011 0.000 0.246 81 V C 2.972 179.065 176.094 -0.002 0.000 1.045 81 V CA 1.563 63.876 62.300 0.021 0.000 1.058 81 V CB -0.759 31.091 31.823 0.044 0.000 0.689 81 V HN 0.594 nan 8.190 nan 0.000 0.461 82 A N 0.276 123.084 122.820 -0.020 0.000 1.898 82 A HA -0.200 4.127 4.320 0.011 0.000 0.216 82 A C 2.045 179.625 177.584 -0.007 0.000 1.181 82 A CA 1.842 53.863 52.037 -0.028 0.000 0.620 82 A CB -0.564 18.407 19.000 -0.049 0.000 0.819 82 A HN 0.590 nan 8.150 nan 0.000 0.442 83 N N 0.230 118.935 118.700 0.008 0.000 2.270 83 N HA -0.060 4.687 4.740 0.011 0.000 0.181 83 N C 1.847 177.355 175.510 -0.003 0.000 1.016 83 N CA 1.278 54.328 53.050 0.001 0.000 0.870 83 N CB -0.307 38.180 38.487 0.000 0.000 0.979 83 N HN 0.476 nan 8.380 nan 0.000 0.431 84 A N 0.823 123.644 122.820 0.001 0.000 2.014 84 A HA -0.089 4.238 4.320 0.011 0.000 0.218 84 A C 2.145 179.728 177.584 -0.002 0.000 1.163 84 A CA 0.906 52.943 52.037 0.001 0.000 0.652 84 A CB -0.299 18.704 19.000 0.005 0.000 0.808 84 A HN 0.253 nan 8.150 nan 0.000 0.449 85 Q N -0.906 118.891 119.800 -0.005 0.000 2.137 85 Q HA 0.040 4.387 4.340 0.011 0.000 0.198 85 Q C 2.196 178.189 176.000 -0.011 0.000 0.960 85 Q CA 0.935 56.733 55.803 -0.009 0.000 0.847 85 Q CB -0.227 28.502 28.738 -0.014 0.000 0.915 85 Q HN 0.652 nan 8.270 nan 0.000 0.448 86 A N 0.225 123.037 122.820 -0.012 0.000 2.121 86 A HA 0.010 4.337 4.320 0.011 0.000 0.218 86 A C 1.716 179.293 177.584 -0.012 0.000 1.154 86 A CA 1.284 53.313 52.037 -0.014 0.000 0.679 86 A CB -0.241 18.750 19.000 -0.015 0.000 0.795 86 A HN 0.340 nan 8.150 nan 0.000 0.458 87 A N -1.444 121.370 122.820 -0.009 0.000 2.532 87 A HA 0.467 4.794 4.320 0.011 0.000 0.273 87 A C 1.567 179.148 177.584 -0.006 0.000 1.342 87 A CA 0.797 52.829 52.037 -0.008 0.000 0.929 87 A CB -1.176 17.820 19.000 -0.006 0.000 1.051 87 A HN 1.724 nan 8.150 nan 0.000 0.521 88 G N -1.131 107.664 108.800 -0.007 0.000 2.175 88 G HA2 -0.141 3.826 3.960 0.011 0.000 0.265 88 G HA3 -0.141 3.826 3.960 0.011 0.000 0.265 88 G C 0.769 175.666 174.900 -0.004 0.000 0.979 88 G CA 0.495 45.592 45.100 -0.006 0.000 0.663 88 G HN 1.441 nan 8.290 nan 0.000 0.533 89 G N -1.287 107.511 108.800 -0.003 0.000 2.507 89 G HA2 0.612 4.579 3.960 0.011 0.000 0.271 89 G HA3 0.612 4.579 3.960 0.011 0.000 0.271 89 G C 0.090 174.989 174.900 -0.001 0.000 1.189 89 G CA 0.327 45.426 45.100 -0.001 0.000 0.859 89 G HN 1.309 nan 8.290 nan 0.000 0.542 90 V N 0.492 120.406 119.914 0.001 0.000 2.612 90 V HA 0.838 4.965 4.120 0.011 0.000 0.301 90 V C 0.241 176.339 176.094 0.008 0.000 1.046 90 V CA -0.140 62.162 62.300 0.003 0.000 0.946 90 V CB 1.250 33.075 31.823 0.003 0.000 1.003 90 V HN 1.249 nan 8.190 nan 0.000 0.459 91 A N 5.002 127.830 122.820 0.014 0.000 2.384 91 A HA 1.039 5.365 4.320 0.011 0.000 0.312 91 A C -0.333 177.275 177.584 0.040 0.000 1.113 91 A CA -0.231 51.822 52.037 0.026 0.000 0.779 91 A CB 1.865 20.886 19.000 0.036 0.000 1.307 91 A HN 2.081 nan 8.150 nan 0.000 0.436 92 A N -0.032 122.817 122.820 0.049 0.000 2.469 92 A HA 0.816 5.143 4.320 0.011 0.000 0.299 92 A C -1.592 176.065 177.584 0.121 0.000 1.098 92 A CA -0.374 51.703 52.037 0.067 0.000 0.737 92 A CB 1.119 20.131 19.000 0.020 0.000 1.312 92 A HN 1.506 nan 8.150 nan 0.000 0.414 93 F N 1.794 121.721 119.950 -0.038 0.000 2.771 93 F HA 0.515 5.049 4.527 0.011 0.000 0.365 93 F C -1.167 174.612 175.800 -0.036 0.000 1.169 93 F CA -0.526 57.450 58.000 -0.041 0.000 1.093 93 F CB 0.896 39.881 39.000 -0.025 0.000 1.363 93 F HN 0.352 nan 8.300 nan 0.000 0.496 94 I N 4.244 124.704 120.570 -0.182 0.000 2.406 94 I HA 0.097 4.274 4.170 0.011 0.000 0.293 94 I C -0.131 175.914 176.117 -0.120 0.000 1.101 94 I CA 0.179 61.419 61.300 -0.100 0.000 1.334 94 I CB 0.304 38.220 38.000 -0.140 0.000 1.421 94 I HN 0.427 nan 8.210 nan 0.000 0.513 95 D N 5.377 125.839 120.400 0.103 0.000 2.274 95 D HA 0.599 5.246 4.640 0.011 0.000 0.239 95 D C 0.340 176.696 176.300 0.094 0.000 1.104 95 D CA -0.355 53.747 54.000 0.170 0.000 0.840 95 D CB 1.307 42.351 40.800 0.407 0.000 1.100 95 D HN 0.569 nan 8.370 nan 0.000 0.477 96 A N 3.696 126.505 122.820 -0.017 0.000 2.545 96 A HA 0.183 4.510 4.320 0.011 0.000 0.263 96 A C 0.938 178.333 177.584 -0.316 0.000 1.202 96 A CA -0.259 51.700 52.037 -0.130 0.000 0.959 96 A CB 0.228 19.183 19.000 -0.075 0.000 1.124 96 A HN 0.641 nan 8.150 nan 0.000 0.543 97 E N -0.791 119.256 120.200 -0.254 0.000 2.514 97 E HA 0.106 4.463 4.350 0.011 0.000 0.215 97 E C -0.706 175.785 176.600 -0.181 0.000 0.946 97 E CA -0.129 56.132 56.400 -0.231 0.000 1.038 97 E CB -0.027 29.645 29.700 -0.047 0.000 1.069 97 E HN 0.791 nan 8.360 nan 0.000 0.503 98 H N -0.026 119.089 119.070 0.076 0.000 2.770 98 H HA -0.166 4.397 4.556 0.012 0.000 0.309 98 H C -0.300 175.055 175.328 0.046 0.000 1.206 98 H CA 0.132 56.214 56.048 0.057 0.000 1.147 98 H CB -1.292 28.493 29.762 0.038 0.000 1.422 98 H HN 0.184 nan 8.280 nan 0.000 0.420 99 A N 1.186 124.092 122.820 0.143 0.000 3.216 99 A HA 0.524 4.850 4.320 0.011 0.000 0.321 99 A C -0.616 177.009 177.584 0.069 0.000 1.042 99 A CA -0.454 51.636 52.037 0.088 0.000 0.838 99 A CB 0.556 19.598 19.000 0.069 0.000 1.136 99 A HN 0.191 nan 8.150 nan 0.000 0.483 100 L N 0.481 121.721 121.223 0.027 0.000 2.385 100 L HA 0.704 5.051 4.340 0.011 0.000 0.273 100 L C -1.313 175.531 176.870 -0.043 0.000 0.990 100 L CA -0.161 54.649 54.840 -0.049 0.000 0.821 100 L CB 1.994 43.932 42.059 -0.200 0.000 1.279 100 L HN 0.300 nan 8.230 nan 0.000 0.412 101 D N 5.759 126.147 120.400 -0.019 0.000 2.473 101 D HA 0.378 5.025 4.640 0.011 0.000 0.226 101 D C -1.975 174.335 176.300 0.017 0.000 1.089 101 D CA -1.931 52.073 54.000 0.006 0.000 0.883 101 D CB 1.940 42.750 40.800 0.017 0.000 1.029 101 D HN 0.345 nan 8.370 nan 0.000 0.517 102 P HA -0.124 nan 4.420 nan 0.000 0.216 102 P C 0.937 178.230 177.300 -0.011 0.000 1.150 102 P CA 0.821 63.894 63.100 -0.045 0.000 0.843 102 P CB 0.500 32.168 31.700 -0.054 0.000 0.787 103 D N -1.831 118.582 120.400 0.021 0.000 2.097 103 D HA -0.202 4.445 4.640 0.011 0.000 0.195 103 D C 1.890 178.237 176.300 0.079 0.000 0.989 103 D CA 1.267 55.289 54.000 0.037 0.000 0.827 103 D CB -0.727 40.097 40.800 0.041 0.000 0.966 103 D HN 0.190 nan 8.370 nan 0.000 0.456 104 Y N 1.819 122.094 120.300 -0.042 0.000 2.145 104 Y HA -0.179 4.378 4.550 0.012 0.000 0.286 104 Y C 2.293 178.150 175.900 -0.072 0.000 1.145 104 Y CA 1.584 59.659 58.100 -0.042 0.000 1.148 104 Y CB -0.555 37.886 38.460 -0.032 0.000 0.981 104 Y HN -0.064 nan 8.280 nan 0.000 0.507 105 A N 0.503 123.305 122.820 -0.029 0.000 1.908 105 A HA -0.240 4.087 4.320 0.011 0.000 0.218 105 A C 2.325 179.795 177.584 -0.189 0.000 1.181 105 A CA 2.907 54.837 52.037 -0.180 0.000 0.627 105 A CB -1.351 17.571 19.000 -0.130 0.000 0.818 105 A HN 0.489 nan 8.150 nan 0.000 0.445 106 K N 0.176 120.507 120.400 -0.115 0.000 2.211 106 K HA -0.051 4.276 4.320 0.011 0.000 0.203 106 K C 1.949 178.485 176.600 -0.107 0.000 1.050 106 K CA 1.757 57.987 56.287 -0.095 0.000 0.945 106 K CB -0.577 31.889 32.500 -0.057 0.000 0.732 106 K HN 0.672 nan 8.250 nan 0.000 0.451 107 K N -0.017 120.306 120.400 -0.129 0.000 2.167 107 K HA 0.186 4.513 4.320 0.011 0.000 0.203 107 K C 1.973 178.461 176.600 -0.186 0.000 1.052 107 K CA 0.903 57.115 56.287 -0.124 0.000 0.956 107 K CB -0.054 32.396 32.500 -0.084 0.000 0.735 107 K HN 0.294 nan 8.250 nan 0.000 0.451 108 L N -0.541 120.491 121.223 -0.318 0.000 2.395 108 L HA 0.025 4.372 4.340 0.011 0.000 0.218 108 L C 1.165 177.921 176.870 -0.190 0.000 1.130 108 L CA 0.880 55.511 54.840 -0.349 0.000 0.826 108 L CB -0.163 41.500 42.059 -0.660 0.000 0.941 108 L HN 0.471 nan 8.230 nan 0.000 0.451 109 G N -0.165 108.543 108.800 -0.154 0.000 2.148 109 G HA2 -0.183 3.784 3.960 0.011 0.000 0.157 109 G HA3 -0.183 3.784 3.960 0.011 0.000 0.157 109 G C -0.005 174.842 174.900 -0.089 0.000 1.012 109 G CA -0.344 44.700 45.100 -0.093 0.000 0.677 109 G HN 0.025 nan 8.290 nan 0.000 0.506 110 V N 0.934 120.778 119.914 -0.116 0.000 2.488 110 V HA 0.363 4.489 4.120 0.011 0.000 0.277 110 V C 0.622 176.672 176.094 -0.072 0.000 1.046 110 V CA 0.082 62.325 62.300 -0.094 0.000 0.986 110 V CB 1.567 33.319 31.823 -0.117 0.000 0.989 110 V HN 0.331 nan 8.190 nan 0.000 0.475 111 D N 3.512 123.880 120.400 -0.053 0.000 2.551 111 D HA 0.085 4.732 4.640 0.011 0.000 0.223 111 D C 1.693 177.967 176.300 -0.045 0.000 1.144 111 D CA 0.461 54.435 54.000 -0.043 0.000 1.025 111 D CB 0.543 41.325 40.800 -0.031 0.000 1.085 111 D HN 0.800 nan 8.370 nan 0.000 0.506 112 T N -0.688 113.833 114.554 -0.056 0.000 2.822 112 T HA -0.251 4.106 4.350 0.011 0.000 0.270 112 T C 1.355 176.027 174.700 -0.046 0.000 1.064 112 T CA 1.299 63.362 62.100 -0.063 0.000 1.131 112 T CB -0.139 68.685 68.868 -0.072 0.000 0.858 112 T HN 0.193 nan 8.240 nan 0.000 0.483 113 D N 1.757 122.136 120.400 -0.036 0.000 2.178 113 D HA -0.032 4.615 4.640 0.011 0.000 0.201 113 D C 1.971 178.259 176.300 -0.021 0.000 0.980 113 D CA 1.503 55.487 54.000 -0.027 0.000 0.842 113 D CB -0.127 40.659 40.800 -0.023 0.000 0.948 113 D HN 0.689 nan 8.370 nan 0.000 0.472 114 S N -0.488 115.200 115.700 -0.020 0.000 2.575 114 S HA 0.168 4.644 4.470 0.011 0.000 0.237 114 S C 0.453 175.048 174.600 -0.008 0.000 0.975 114 S CA -0.528 57.665 58.200 -0.012 0.000 0.960 114 S CB -0.092 63.102 63.200 -0.011 0.000 0.822 114 S HN 0.125 nan 8.310 nan 0.000 0.472 115 L N 2.831 124.045 121.223 -0.014 0.000 2.312 115 L HA 0.408 4.754 4.340 0.011 0.000 0.287 115 L C -0.635 176.241 176.870 0.011 0.000 1.091 115 L CA -0.528 54.309 54.840 -0.005 0.000 0.846 115 L CB 0.522 42.560 42.059 -0.036 0.000 1.219 115 L HN 0.370 nan 8.230 nan 0.000 0.439 116 L N 5.682 126.921 121.223 0.027 0.000 2.500 116 L HA 0.124 4.471 4.340 0.011 0.000 0.272 116 L C -0.153 176.758 176.870 0.069 0.000 1.149 116 L CA 0.047 54.907 54.840 0.035 0.000 0.897 116 L CB 0.826 42.903 42.059 0.029 0.000 1.178 116 L HN 0.326 nan 8.230 nan 0.000 0.473 117 V N 2.821 122.773 119.914 0.064 0.000 2.680 117 V HA 0.634 4.761 4.120 0.011 0.000 0.309 117 V C -0.169 175.978 176.094 0.088 0.000 1.052 117 V CA -0.413 61.952 62.300 0.108 0.000 0.908 117 V CB 2.254 34.113 31.823 0.059 0.000 1.001 117 V HN 0.868 nan 8.190 nan 0.000 0.431 118 S N 3.563 119.330 115.700 0.111 0.000 2.540 118 S HA 0.670 5.146 4.470 0.011 0.000 0.275 118 S C -1.247 173.414 174.600 0.101 0.000 1.123 118 S CA -0.920 57.326 58.200 0.077 0.000 0.907 118 S CB 2.065 65.293 63.200 0.047 0.000 1.081 118 S HN 0.648 nan 8.310 nan 0.000 0.476 119 Q N 1.641 121.497 119.800 0.093 0.000 2.558 119 Q HA 0.391 4.738 4.340 0.011 0.000 0.252 119 Q C -2.684 173.380 176.000 0.107 0.000 1.015 119 Q CA -1.577 54.307 55.803 0.135 0.000 0.720 119 Q CB 1.169 29.996 28.738 0.148 0.000 1.215 119 Q HN 0.492 nan 8.270 nan 0.000 0.500 120 P HA -0.011 nan 4.420 nan 0.000 0.271 120 P C 0.008 177.352 177.300 0.072 0.000 1.233 120 P CA -0.115 63.022 63.100 0.060 0.000 0.789 120 P CB 0.938 32.661 31.700 0.039 0.000 0.951 121 D N -1.161 119.269 120.400 0.051 0.000 2.262 121 D HA -0.003 4.644 4.640 0.011 0.000 0.212 121 D C 0.876 177.201 176.300 0.041 0.000 0.964 121 D CA 1.223 55.253 54.000 0.049 0.000 0.875 121 D CB 0.137 40.958 40.800 0.035 0.000 0.996 121 D HN 0.518 nan 8.370 nan 0.000 0.497 122 T N -3.676 110.897 114.554 0.033 0.000 2.831 122 T HA 0.534 4.890 4.350 0.011 0.000 0.287 122 T C 1.228 175.943 174.700 0.024 0.000 1.070 122 T CA -0.358 61.758 62.100 0.027 0.000 1.010 122 T CB 1.717 70.598 68.868 0.023 0.000 1.264 122 T HN -0.095 nan 8.240 nan 0.000 0.532 123 G N -0.265 108.548 108.800 0.022 0.000 2.396 123 G HA2 -0.017 3.950 3.960 0.011 0.000 0.214 123 G HA3 -0.017 3.950 3.960 0.011 0.000 0.214 123 G C 1.107 176.021 174.900 0.024 0.000 1.166 123 G CA 0.509 45.623 45.100 0.023 0.000 0.793 123 G HN 0.864 nan 8.290 nan 0.000 0.533 124 E N 0.186 120.399 120.200 0.021 0.000 2.085 124 E HA -0.239 4.118 4.350 0.011 0.000 0.194 124 E C 2.371 178.980 176.600 0.016 0.000 0.994 124 E CA 1.151 57.562 56.400 0.018 0.000 0.801 124 E CB -0.218 29.491 29.700 0.014 0.000 0.743 124 E HN 0.591 nan 8.360 nan 0.000 0.453 125 Q N 0.831 120.641 119.800 0.016 0.000 2.050 125 Q HA -0.203 4.144 4.340 0.011 0.000 0.202 125 Q C 2.273 178.281 176.000 0.013 0.000 0.980 125 Q CA 1.549 57.361 55.803 0.015 0.000 0.840 125 Q CB -0.190 28.559 28.738 0.018 0.000 0.898 125 Q HN 0.266 nan 8.270 nan 0.000 0.424 126 A N 0.758 123.586 122.820 0.014 0.000 1.917 126 A HA -0.207 4.119 4.320 0.011 0.000 0.219 126 A C 2.047 179.630 177.584 -0.001 0.000 1.182 126 A CA 1.599 53.639 52.037 0.004 0.000 0.633 126 A CB -0.767 18.234 19.000 0.002 0.000 0.819 126 A HN 0.463 nan 8.150 nan 0.000 0.448 127 L N -1.076 120.156 121.223 0.016 0.000 2.072 127 L HA -0.124 4.223 4.340 0.011 0.000 0.205 127 L C 2.687 179.564 176.870 0.012 0.000 1.079 127 L CA 1.147 56.002 54.840 0.026 0.000 0.752 127 L CB -0.561 41.526 42.059 0.047 0.000 0.906 127 L HN 0.305 nan 8.230 nan 0.000 0.436 128 E N 0.499 120.705 120.200 0.009 0.000 2.058 128 E HA -0.209 4.148 4.350 0.011 0.000 0.194 128 E C 2.305 178.907 176.600 0.002 0.000 0.997 128 E CA 1.361 57.764 56.400 0.006 0.000 0.801 128 E CB -0.204 29.500 29.700 0.006 0.000 0.746 128 E HN 0.507 nan 8.360 nan 0.000 0.450 129 I N 0.809 121.379 120.570 0.001 0.000 2.264 129 I HA -0.263 3.914 4.170 0.011 0.000 0.248 129 I C 2.317 178.429 176.117 -0.008 0.000 1.111 129 I CA 1.153 62.452 61.300 -0.001 0.000 1.382 129 I CB -0.261 37.740 38.000 0.001 0.000 1.060 129 I HN -0.001 nan 8.210 nan 0.000 0.418 130 A N -0.465 122.344 122.820 -0.017 0.000 2.123 130 A HA -0.163 4.164 4.320 0.011 0.000 0.214 130 A C 1.962 179.536 177.584 -0.016 0.000 1.152 130 A CA 1.173 53.191 52.037 -0.032 0.000 0.728 130 A CB -0.292 18.668 19.000 -0.066 0.000 0.814 130 A HN 0.330 nan 8.150 nan 0.000 0.464 131 D N 0.505 120.902 120.400 -0.005 0.000 2.103 131 D HA -0.131 4.516 4.640 0.011 0.000 0.199 131 D C 2.189 178.489 176.300 0.000 0.000 0.978 131 D CA 1.809 55.809 54.000 0.001 0.000 0.829 131 D CB -0.205 40.597 40.800 0.003 0.000 0.981 131 D HN 0.572 nan 8.370 nan 0.000 0.464 132 M N -0.960 118.639 119.600 -0.000 0.000 2.349 132 M HA 0.035 4.522 4.480 0.011 0.000 0.266 132 M C 1.984 178.284 176.300 -0.000 0.000 1.076 132 M CA 0.719 56.020 55.300 0.001 0.000 1.126 132 M CB -0.205 32.396 32.600 0.002 0.000 1.392 132 M HN -0.078 nan 8.290 nan 0.000 0.440 133 L N 1.409 122.631 121.223 -0.003 0.000 2.141 133 L HA 0.029 4.376 4.340 0.011 0.000 0.209 133 L C 2.243 179.111 176.870 -0.003 0.000 1.094 133 L CA 1.510 56.349 54.840 -0.003 0.000 0.763 133 L CB -0.416 41.639 42.059 -0.007 0.000 0.908 133 L HN 0.296 nan 8.230 nan 0.000 0.437 134 I N -0.923 119.644 120.570 -0.004 0.000 2.252 134 I HA -0.277 3.900 4.170 0.011 0.000 0.245 134 I C 2.272 178.390 176.117 0.003 0.000 1.102 134 I CA 1.040 62.339 61.300 -0.002 0.000 1.385 134 I CB -0.154 37.846 38.000 0.001 0.000 1.064 134 I HN 0.206 nan 8.210 nan 0.000 0.414 135 R N 0.215 120.716 120.500 0.003 0.000 2.280 135 R HA -0.077 4.270 4.340 0.011 0.000 0.207 135 R C 2.221 178.524 176.300 0.004 0.000 1.043 135 R CA 1.227 57.329 56.100 0.004 0.000 1.006 135 R CB -0.282 30.021 30.300 0.004 0.000 0.885 135 R HN 0.430 nan 8.270 nan 0.000 0.467 136 S N -0.292 115.409 115.700 0.003 0.000 2.515 136 S HA -0.002 4.474 4.470 0.011 0.000 0.231 136 S C 1.546 176.148 174.600 0.003 0.000 0.987 136 S CA 0.559 58.761 58.200 0.003 0.000 0.936 136 S CB 0.092 63.294 63.200 0.002 0.000 0.766 136 S HN 0.466 nan 8.310 nan 0.000 0.528 137 G N 0.562 109.364 108.800 0.004 0.000 2.187 137 G HA2 -0.236 3.731 3.960 0.011 0.000 0.261 137 G HA3 -0.236 3.731 3.960 0.011 0.000 0.261 137 G C 0.770 175.673 174.900 0.003 0.000 1.000 137 G CA 0.334 45.437 45.100 0.004 0.000 0.718 137 G HN 1.224 nan 8.290 nan 0.000 0.519 138 A N -0.963 121.859 122.820 0.003 0.000 1.993 138 A HA 0.629 4.956 4.320 0.011 0.000 0.207 138 A C 1.259 178.844 177.584 0.002 0.000 1.224 138 A CA 0.466 52.505 52.037 0.002 0.000 0.749 138 A CB 0.178 19.179 19.000 0.002 0.000 0.884 138 A HN 0.459 nan 8.150 nan 0.000 0.467 139 L N 1.252 122.476 121.223 0.002 0.000 2.426 139 L HA 0.139 4.485 4.340 0.011 0.000 0.271 139 L C 0.143 177.014 176.870 0.002 0.000 1.169 139 L CA 0.751 55.592 54.840 0.001 0.000 0.836 139 L CB 0.674 42.732 42.059 -0.002 0.000 1.112 139 L HN 0.368 nan 8.230 nan 0.000 0.465 140 D N 1.667 122.069 120.400 0.002 0.000 2.525 140 D HA 0.161 4.807 4.640 0.011 0.000 0.248 140 D C -0.066 176.236 176.300 0.003 0.000 1.000 140 D CA 0.334 54.336 54.000 0.003 0.000 0.923 140 D CB 0.742 41.544 40.800 0.003 0.000 1.101 140 D HN 0.330 nan 8.370 nan 0.000 0.493 141 I N 0.604 121.175 120.570 0.001 0.000 2.533 141 I HA 0.413 4.590 4.170 0.011 0.000 0.290 141 I C -1.837 174.272 176.117 -0.014 0.000 1.056 141 I CA -1.084 60.214 61.300 -0.003 0.000 1.057 141 I CB 2.083 40.086 38.000 0.005 0.000 1.240 141 I HN -0.257 nan 8.210 nan 0.000 0.423 142 V N 8.299 128.187 119.914 -0.043 0.000 2.483 142 V HA 0.696 4.823 4.120 0.011 0.000 0.297 142 V C -1.554 174.441 176.094 -0.166 0.000 1.027 142 V CA -0.477 61.773 62.300 -0.083 0.000 0.855 142 V CB 1.848 33.620 31.823 -0.084 0.000 0.995 142 V HN 0.671 nan 8.190 nan 0.000 0.424 143 V N 8.220 128.008 119.914 -0.211 0.000 2.513 143 V HA 0.695 4.822 4.120 0.011 0.000 0.299 143 V C -0.708 175.047 176.094 -0.566 0.000 1.035 143 V CA -0.416 61.668 62.300 -0.360 0.000 0.889 143 V CB 1.782 33.441 31.823 -0.273 0.000 0.988 143 V HN 0.827 nan 8.190 nan 0.000 0.440 144 I N 5.891 126.089 120.570 -0.621 0.000 2.355 144 I HA 0.441 4.618 4.170 0.011 0.000 0.288 144 I C -0.264 175.567 176.117 -0.476 0.000 0.999 144 I CA -0.060 60.892 61.300 -0.580 0.000 1.163 144 I CB 1.475 39.043 38.000 -0.721 0.000 1.316 144 I HN 0.578 nan 8.210 nan 0.000 0.454 145 D N 5.161 125.276 120.400 -0.475 0.000 2.316 145 D HA 0.303 4.950 4.640 0.011 0.000 0.245 145 D C -0.385 175.847 176.300 -0.113 0.000 1.171 145 D CA 0.513 54.346 54.000 -0.278 0.000 0.856 145 D CB 0.772 41.445 40.800 -0.212 0.000 1.090 145 D HN 0.488 nan 8.370 nan 0.000 0.476 146 S N 1.910 117.584 115.700 -0.043 0.000 3.179 146 S HA -0.122 4.354 4.470 0.011 0.000 0.739 146 S C 1.199 175.821 174.600 0.036 0.000 0.754 146 S CA -0.018 58.188 58.200 0.011 0.000 1.436 146 S CB -0.514 62.688 63.200 0.002 0.000 1.035 146 S HN 0.368 nan 8.310 nan 0.000 0.743 147 V N 3.705 123.671 119.914 0.088 0.000 2.548 147 V HA -0.163 3.964 4.120 0.011 0.000 0.249 147 V C 2.457 178.584 176.094 0.055 0.000 1.055 147 V CA 2.257 64.622 62.300 0.108 0.000 1.065 147 V CB -0.788 31.110 31.823 0.125 0.000 0.681 147 V HN 1.057 nan 8.190 nan 0.000 0.462 148 A N 0.099 122.943 122.820 0.040 0.000 2.015 148 A HA 0.030 4.357 4.320 0.011 0.000 0.219 148 A C 2.159 179.751 177.584 0.014 0.000 1.163 148 A CA 1.645 53.697 52.037 0.025 0.000 0.646 148 A CB -0.391 18.623 19.000 0.024 0.000 0.806 148 A HN 0.570 nan 8.150 nan 0.000 0.448 149 A N -1.307 121.516 122.820 0.005 0.000 2.307 149 A HA 0.446 4.772 4.320 0.011 0.000 0.218 149 A C 0.555 178.134 177.584 -0.009 0.000 1.228 149 A CA -0.038 51.990 52.037 -0.015 0.000 0.857 149 A CB -0.179 18.792 19.000 -0.047 0.000 0.897 149 A HN 0.256 nan 8.150 nan 0.000 0.495 150 L N 1.699 122.928 121.223 0.011 0.000 2.727 150 L HA 0.125 4.472 4.340 0.011 0.000 0.237 150 L C 0.644 177.525 176.870 0.019 0.000 1.370 150 L CA -0.269 54.582 54.840 0.018 0.000 1.248 150 L CB -0.716 41.367 42.059 0.039 0.000 1.556 150 L HN 0.311 nan 8.230 nan 0.000 0.420 151 V N -0.103 119.819 119.914 0.014 0.000 2.673 151 V HA 0.273 4.400 4.120 0.011 0.000 0.303 151 V C -2.091 174.015 176.094 0.020 0.000 1.046 151 V CA -1.384 60.927 62.300 0.018 0.000 1.126 151 V CB -0.118 31.715 31.823 0.016 0.000 0.934 151 V HN 0.319 nan 8.190 nan 0.000 0.487 152 P HA 0.295 nan 4.420 nan 0.000 0.274 152 P C 0.802 178.114 177.300 0.020 0.000 1.237 152 P CA -0.493 62.620 63.100 0.021 0.000 0.793 152 P CB 0.526 32.239 31.700 0.022 0.000 0.977 153 R N 1.641 122.152 120.500 0.019 0.000 2.112 153 R HA -0.219 4.128 4.340 0.011 0.000 0.242 153 R C 1.965 178.275 176.300 0.018 0.000 1.137 153 R CA 2.400 58.511 56.100 0.018 0.000 0.944 153 R CB -1.417 28.892 30.300 0.016 0.000 0.857 153 R HN 0.574 nan 8.270 nan 0.000 0.435 154 A N 0.913 123.744 122.820 0.019 0.000 1.859 154 A HA -0.257 4.069 4.320 0.011 0.000 0.217 154 A C 2.093 179.690 177.584 0.021 0.000 1.198 154 A CA 1.961 54.010 52.037 0.021 0.000 0.629 154 A CB -0.680 18.336 19.000 0.025 0.000 0.830 154 A HN 0.520 nan 8.150 nan 0.000 0.446 155 E N -0.993 119.221 120.200 0.024 0.000 2.153 155 E HA -0.166 4.191 4.350 0.011 0.000 0.194 155 E C 1.740 178.349 176.600 0.015 0.000 0.988 155 E CA 1.056 57.469 56.400 0.021 0.000 0.811 155 E CB -0.135 29.580 29.700 0.026 0.000 0.746 155 E HN 0.462 nan 8.360 nan 0.000 0.466 156 L N 0.547 121.780 121.223 0.017 0.000 2.478 156 L HA -0.013 4.333 4.340 0.011 0.000 0.223 156 L C 1.713 178.591 176.870 0.014 0.000 1.140 156 L CA 1.244 56.093 54.840 0.016 0.000 0.842 156 L CB 0.183 42.254 42.059 0.019 0.000 0.953 156 L HN 0.045 nan 8.230 nan 0.000 0.452 157 E N -1.895 118.313 120.200 0.012 0.000 2.244 157 E HA 0.225 4.582 4.350 0.011 0.000 0.196 157 E C 1.465 178.069 176.600 0.007 0.000 0.939 157 E CA 0.808 57.215 56.400 0.010 0.000 0.884 157 E CB 0.471 30.178 29.700 0.011 0.000 0.850 157 E HN 0.355 nan 8.360 nan 0.000 0.481 158 G N -0.757 108.047 108.800 0.006 0.000 2.797 158 G HA2 -0.193 3.774 3.960 0.011 0.000 0.195 158 G HA3 -0.193 3.774 3.960 0.011 0.000 0.195 158 G C 0.456 175.357 174.900 0.002 0.000 1.026 158 G CA 0.107 45.207 45.100 -0.000 0.000 0.759 158 G HN 0.486 nan 8.290 nan 0.000 0.475 165 V N 1.368 121.230 119.914 -0.086 0.000 3.376 165 V HA 0.496 4.623 4.120 0.011 0.000 0.303 165 V C 1.619 177.683 176.094 -0.050 0.000 1.100 165 V CA 0.834 63.135 62.300 0.001 0.000 1.126 165 V CB -0.367 31.465 31.823 0.014 0.000 1.085 165 V HN 1.634 nan 8.190 nan 0.000 0.480 166 G N 0.730 109.522 108.800 -0.013 0.000 2.151 166 G HA2 -0.094 3.873 3.960 0.011 0.000 0.140 166 G HA3 -0.094 3.873 3.960 0.011 0.000 0.140 166 G C 0.357 175.258 174.900 0.001 0.000 1.020 166 G CA 0.331 45.422 45.100 -0.015 0.000 0.688 166 G HN 0.857 nan 8.290 nan 0.000 0.500 167 L N -0.056 121.175 121.223 0.015 0.000 1.961 167 L HA -0.044 4.303 4.340 0.011 0.000 0.209 167 L C 3.052 179.931 176.870 0.015 0.000 1.075 167 L CA 2.054 56.905 54.840 0.019 0.000 0.749 167 L CB -0.816 41.261 42.059 0.030 0.000 0.890 167 L HN 0.271 nan 8.230 nan 0.000 0.433 168 Q N 0.368 120.178 119.800 0.017 0.000 2.077 168 Q HA -0.136 4.211 4.340 0.011 0.000 0.206 168 Q C 1.144 177.149 176.000 0.009 0.000 0.989 168 Q CA 1.385 57.196 55.803 0.014 0.000 0.853 168 Q CB -0.317 28.430 28.738 0.015 0.000 0.907 168 Q HN 0.531 nan 8.270 nan 0.000 0.418 169 A N 1.288 124.113 122.820 0.008 0.000 2.915 169 A HA 0.182 4.509 4.320 0.011 0.000 0.292 169 A C 0.789 178.378 177.584 0.008 0.000 1.632 169 A CA 0.102 52.145 52.037 0.009 0.000 1.337 169 A CB -0.266 18.739 19.000 0.008 0.000 1.111 169 A HN 0.372 nan 8.150 nan 0.000 0.569 170 R N 0.833 121.337 120.500 0.007 0.000 1.979 170 R HA -0.137 4.210 4.340 0.011 0.000 0.028 170 R C 1.103 177.403 176.300 0.001 0.000 0.822 170 R CA 0.947 57.051 56.100 0.006 0.000 3.465 170 R CB -1.043 29.260 30.300 0.004 0.000 0.778 170 R HN 0.899 nan 8.270 nan 0.000 0.573 171 L N 2.244 123.469 121.223 0.003 0.000 2.043 171 L HA 0.009 4.356 4.340 0.011 0.000 0.212 171 L C 2.207 179.072 176.870 -0.008 0.000 1.075 171 L CA 2.300 57.141 54.840 0.002 0.000 0.752 171 L CB -0.497 41.568 42.059 0.010 0.000 0.891 171 L HN 0.374 nan 8.230 nan 0.000 0.432 172 M N -0.705 118.887 119.600 -0.013 0.000 2.156 172 M HA -0.086 4.401 4.480 0.011 0.000 0.264 172 M C 2.374 178.630 176.300 -0.073 0.000 1.067 172 M CA 1.623 56.898 55.300 -0.042 0.000 1.131 172 M CB -1.056 31.517 32.600 -0.045 0.000 1.368 172 M HN 0.400 nan 8.290 nan 0.000 0.416 173 S N 0.685 116.370 115.700 -0.025 0.000 2.353 173 S HA -0.170 4.307 4.470 0.011 0.000 0.222 173 S C 1.823 176.390 174.600 -0.056 0.000 1.035 173 S CA 1.106 59.307 58.200 0.002 0.000 1.025 173 S CB -0.466 62.768 63.200 0.055 0.000 0.902 173 S HN 0.487 nan 8.310 nan 0.000 0.440 174 Q N 1.061 120.841 119.800 -0.034 0.000 2.152 174 Q HA -0.131 4.216 4.340 0.011 0.000 0.206 174 Q C 2.525 178.483 176.000 -0.071 0.000 0.985 174 Q CA 1.564 57.346 55.803 -0.036 0.000 0.863 174 Q CB -0.503 28.225 28.738 -0.017 0.000 0.904 174 Q HN 0.619 nan 8.270 nan 0.000 0.422 175 A N 1.219 123.990 122.820 -0.082 0.000 1.840 175 A HA -0.120 4.207 4.320 0.011 0.000 0.214 175 A C 2.128 179.612 177.584 -0.167 0.000 1.198 175 A CA 0.825 52.812 52.037 -0.084 0.000 0.608 175 A CB -0.563 18.413 19.000 -0.040 0.000 0.839 175 A HN 0.227 nan 8.150 nan 0.000 0.443 176 L N -0.022 121.018 121.223 -0.305 0.000 2.079 176 L HA -0.179 4.168 4.340 0.011 0.000 0.210 176 L C 2.596 179.028 176.870 -0.731 0.000 1.081 176 L CA 2.148 56.643 54.840 -0.575 0.000 0.752 176 L CB -1.184 40.342 42.059 -0.888 0.000 0.896 176 L HN 0.582 nan 8.230 nan 0.000 0.433 177 R N 0.487 120.633 120.500 -0.590 0.000 2.070 177 R HA -0.230 4.117 4.340 0.011 0.000 0.232 177 R C 2.374 178.603 176.300 -0.118 0.000 1.138 177 R CA 2.054 57.991 56.100 -0.272 0.000 0.936 177 R CB -0.145 30.129 30.300 -0.043 0.000 0.839 177 R HN 0.235 nan 8.270 nan 0.000 0.429 178 K N 0.210 120.552 120.400 -0.097 0.000 2.057 178 K HA -0.148 4.179 4.320 0.011 0.000 0.206 178 K C 2.164 178.738 176.600 -0.042 0.000 1.050 178 K CA 1.720 57.979 56.287 -0.046 0.000 0.935 178 K CB -0.150 32.328 32.500 -0.036 0.000 0.715 178 K HN 0.240 nan 8.250 nan 0.000 0.439 179 M N 0.419 119.978 119.600 -0.067 0.000 2.394 179 M HA -0.133 4.354 4.480 0.011 0.000 0.264 179 M C 1.798 178.086 176.300 -0.020 0.000 1.073 179 M CA 1.374 56.656 55.300 -0.031 0.000 1.111 179 M CB 0.012 32.607 32.600 -0.009 0.000 1.401 179 M HN 0.189 nan 8.290 nan 0.000 0.448 180 T N -0.065 114.457 114.554 -0.053 0.000 2.777 180 T HA -0.048 4.309 4.350 0.011 0.000 0.266 180 T C 1.532 176.254 174.700 0.038 0.000 1.040 180 T CA 1.704 63.810 62.100 0.011 0.000 1.141 180 T CB -0.438 68.465 68.868 0.059 0.000 0.868 180 T HN 0.667 nan 8.240 nan 0.000 0.444 181 G N 0.522 109.339 108.800 0.028 0.000 2.404 181 G HA2 -0.023 3.944 3.960 0.011 0.000 0.215 181 G HA3 -0.023 3.944 3.960 0.011 0.000 0.215 181 G C 1.865 176.779 174.900 0.024 0.000 1.174 181 G CA 0.956 46.075 45.100 0.031 0.000 0.780 181 G HN 0.591 nan 8.290 nan 0.000 0.537 182 A N 0.580 123.410 122.820 0.016 0.000 1.908 182 A HA 0.025 4.352 4.320 0.011 0.000 0.218 182 A C 2.460 180.055 177.584 0.020 0.000 1.181 182 A CA 1.441 53.486 52.037 0.015 0.000 0.627 182 A CB -0.478 18.528 19.000 0.010 0.000 0.818 182 A HN 0.359 nan 8.150 nan 0.000 0.445 183 L N -0.574 120.664 121.223 0.026 0.000 1.994 183 L HA -0.226 4.121 4.340 0.011 0.000 0.208 183 L C 3.025 179.914 176.870 0.032 0.000 1.071 183 L CA 1.629 56.488 54.840 0.032 0.000 0.745 183 L CB -0.898 41.189 42.059 0.047 0.000 0.892 183 L HN 0.640 nan 8.230 nan 0.000 0.431 184 N N -0.196 118.526 118.700 0.037 0.000 2.519 184 N HA -0.176 4.571 4.740 0.011 0.000 0.186 184 N C 1.384 176.910 175.510 0.027 0.000 1.062 184 N CA 1.612 54.683 53.050 0.035 0.000 0.910 184 N CB -0.888 37.624 38.487 0.042 0.000 0.958 184 N HN 0.587 nan 8.380 nan 0.000 0.445 185 N N -1.175 117.539 118.700 0.023 0.000 2.205 185 N HA 0.026 4.773 4.740 0.011 0.000 0.201 185 N C 0.947 176.466 175.510 0.015 0.000 1.128 185 N CA 0.625 53.686 53.050 0.018 0.000 0.867 185 N CB 0.579 39.076 38.487 0.016 0.000 0.996 185 N HN 0.557 nan 8.380 nan 0.000 0.503 186 S N -1.324 114.386 115.700 0.015 0.000 2.589 186 S HA 0.275 4.752 4.470 0.011 0.000 0.235 186 S C 1.389 175.996 174.600 0.012 0.000 1.051 186 S CA 0.289 58.496 58.200 0.012 0.000 0.978 186 S CB 0.798 64.005 63.200 0.012 0.000 0.929 186 S HN 0.215 nan 8.310 nan 0.000 0.523 187 G N 1.262 110.071 108.800 0.015 0.000 2.147 187 G HA2 -0.212 3.755 3.960 0.011 0.000 0.244 187 G HA3 -0.212 3.755 3.960 0.011 0.000 0.244 187 G C 0.039 174.947 174.900 0.014 0.000 1.005 187 G CA 0.346 45.455 45.100 0.014 0.000 0.713 187 G HN 0.643 nan 8.290 nan 0.000 0.515 188 T N 0.362 114.926 114.554 0.015 0.000 2.875 188 T HA 0.604 4.961 4.350 0.011 0.000 0.284 188 T C 0.258 174.969 174.700 0.020 0.000 0.995 188 T CA 0.533 62.641 62.100 0.013 0.000 1.060 188 T CB 1.954 70.828 68.868 0.009 0.000 0.967 188 T HN 0.546 nan 8.240 nan 0.000 0.476 189 T N 1.330 115.894 114.554 0.017 0.000 2.786 189 T HA 0.651 5.008 4.350 0.011 0.000 0.283 189 T C -0.477 174.233 174.700 0.016 0.000 0.992 189 T CA -0.690 61.425 62.100 0.026 0.000 0.954 189 T CB 0.303 69.186 68.868 0.024 0.000 0.934 189 T HN 0.728 nan 8.240 nan 0.000 0.440 190 A N 5.681 128.523 122.820 0.036 0.000 2.305 190 A HA 0.789 5.116 4.320 0.011 0.000 0.322 190 A C -0.288 177.312 177.584 0.026 0.000 1.187 190 A CA -0.767 51.266 52.037 -0.007 0.000 0.825 190 A CB 0.398 19.410 19.000 0.020 0.000 1.164 190 A HN 0.906 nan 8.150 nan 0.000 0.498 191 I N 1.841 122.358 120.570 -0.089 0.000 2.378 191 I HA 0.333 4.510 4.170 0.011 0.000 0.291 191 I C -1.273 174.763 176.117 -0.134 0.000 0.992 191 I CA -0.192 61.096 61.300 -0.020 0.000 1.154 191 I CB 1.461 39.445 38.000 -0.027 0.000 1.315 191 I HN 0.549 nan 8.210 nan 0.000 0.448 192 F N 6.694 126.638 119.950 -0.011 0.000 2.388 192 F HA 0.429 4.963 4.527 0.011 0.000 0.358 192 F C 0.127 175.930 175.800 0.006 0.000 1.122 192 F CA -0.545 57.444 58.000 -0.018 0.000 1.056 192 F CB 1.152 40.152 39.000 -0.001 0.000 1.155 192 F HN 0.207 nan 8.300 nan 0.000 0.461 193 I N 4.158 124.782 120.570 0.089 0.000 2.441 193 I HA 0.187 4.364 4.170 0.011 0.000 0.287 193 I C 0.105 176.306 176.117 0.139 0.000 1.049 193 I CA 0.252 61.612 61.300 0.100 0.000 1.381 193 I CB 0.413 38.438 38.000 0.042 0.000 1.409 193 I HN 0.530 nan 8.210 nan 0.000 0.523 194 N N 3.546 122.347 118.700 0.168 0.000 2.509 194 N HA 0.420 5.167 4.740 0.011 0.000 0.280 194 N C -1.243 174.359 175.510 0.152 0.000 1.306 194 N CA -0.743 52.395 53.050 0.148 0.000 0.782 194 N CB 1.430 40.001 38.487 0.140 0.000 1.493 194 N HN 0.310 nan 8.380 nan 0.000 0.498 195 Q N 0.452 120.312 119.800 0.099 0.000 2.278 195 Q HA 0.804 5.151 4.340 0.011 0.000 0.257 195 Q C -0.702 175.356 176.000 0.096 0.000 0.928 195 Q CA -0.213 55.646 55.803 0.094 0.000 0.932 195 Q CB 0.978 29.751 28.738 0.057 0.000 1.221 195 Q HN 0.555 nan 8.270 nan 0.000 0.434 212 G N 1.148 109.938 108.800 -0.016 0.000 2.534 212 G HA2 0.366 4.333 3.960 0.011 0.000 0.217 212 G HA3 0.366 4.333 3.960 0.011 0.000 0.217 212 G C 1.214 176.101 174.900 -0.022 0.000 1.128 212 G CA 1.100 46.189 45.100 -0.019 0.000 0.784 212 G HN 1.123 nan 8.290 nan 0.000 0.542 213 G N 1.042 109.819 108.800 -0.038 0.000 2.652 213 G HA2 -0.445 3.522 3.960 0.011 0.000 0.318 213 G HA3 -0.445 3.522 3.960 0.011 0.000 0.318 213 G C 1.240 176.137 174.900 -0.005 0.000 1.295 213 G CA 1.107 46.185 45.100 -0.037 0.000 0.999 213 G HN 0.495 nan 8.290 nan 0.000 0.548 214 K N 0.198 120.634 120.400 0.060 0.000 2.007 214 K HA -0.278 4.049 4.320 0.011 0.000 0.231 214 K C 3.040 179.807 176.600 0.279 0.000 1.044 214 K CA 2.919 59.331 56.287 0.208 0.000 0.996 214 K CB -0.908 31.707 32.500 0.192 0.000 0.738 214 K HN 1.027 nan 8.250 nan 0.000 0.447 215 A N 1.417 124.352 122.820 0.192 0.000 1.882 215 A HA -0.270 4.057 4.320 0.011 0.000 0.220 215 A C 2.218 179.963 177.584 0.267 0.000 1.253 215 A CA 2.324 54.510 52.037 0.249 0.000 0.664 215 A CB -0.990 18.095 19.000 0.142 0.000 0.838 215 A HN 0.343 nan 8.150 nan 0.000 0.460 216 L N -0.099 121.157 121.223 0.055 0.000 2.083 216 L HA -0.121 4.226 4.340 0.011 0.000 0.209 216 L C 2.363 179.213 176.870 -0.032 0.000 1.083 216 L CA 2.601 57.403 54.840 -0.064 0.000 0.752 216 L CB -0.588 41.340 42.059 -0.218 0.000 0.899 216 L HN 0.540 nan 8.230 nan 0.000 0.433 217 K N -1.481 118.878 120.400 -0.068 0.000 2.211 217 K HA -0.200 4.127 4.320 0.011 0.000 0.204 217 K C 1.796 178.192 176.600 -0.339 0.000 1.047 217 K CA 1.688 57.834 56.287 -0.236 0.000 0.935 217 K CB -0.132 32.160 32.500 -0.345 0.000 0.728 217 K HN 0.355 nan 8.250 nan 0.000 0.452 218 F N -1.309 118.598 119.950 -0.072 0.000 2.500 218 F HA 0.076 4.609 4.527 0.010 0.000 0.285 218 F C 1.687 177.386 175.800 -0.169 0.000 1.088 218 F CA 0.110 58.023 58.000 -0.145 0.000 1.432 218 F CB -0.263 38.599 39.000 -0.230 0.000 1.131 218 F HN -0.093 nan 8.300 nan 0.000 0.582 219 Y N 0.842 121.203 120.300 0.101 0.000 2.293 219 Y HA 0.110 4.666 4.550 0.010 0.000 0.291 219 Y C 1.715 177.620 175.900 0.009 0.000 1.137 219 Y CA 0.125 58.246 58.100 0.036 0.000 1.202 219 Y CB -0.884 37.568 38.460 -0.013 0.000 0.990 219 Y HN -0.105 nan 8.280 nan 0.000 0.537 220 A N -0.101 122.796 122.820 0.127 0.000 2.524 220 A HA 0.132 4.459 4.320 0.011 0.000 0.250 220 A C 1.334 178.945 177.584 0.045 0.000 1.078 220 A CA 0.439 52.518 52.037 0.070 0.000 0.761 220 A CB 0.091 19.110 19.000 0.031 0.000 1.012 220 A HN 0.343 nan 8.150 nan 0.000 0.500 221 S N 0.874 116.606 115.700 0.053 0.000 2.470 221 S HA 0.124 4.601 4.470 0.011 0.000 0.225 221 S C 0.514 175.120 174.600 0.010 0.000 1.006 221 S CA 0.648 58.866 58.200 0.029 0.000 0.934 221 S CB -0.034 63.188 63.200 0.037 0.000 0.778 221 S HN 0.572 nan 8.310 nan 0.000 0.517 222 V N 1.150 121.079 119.914 0.025 0.000 2.925 222 V HA 0.549 4.676 4.120 0.011 0.000 0.311 222 V C -0.641 175.478 176.094 0.042 0.000 1.104 222 V CA -0.880 61.430 62.300 0.017 0.000 0.954 222 V CB 2.210 34.047 31.823 0.024 0.000 1.022 222 V HN 0.083 nan 8.190 nan 0.000 0.427 223 R N 3.572 124.098 120.500 0.043 0.000 2.515 223 R HA 0.694 5.041 4.340 0.011 0.000 0.291 223 R C -1.373 174.981 176.300 0.088 0.000 1.046 223 R CA -0.498 55.670 56.100 0.114 0.000 0.914 223 R CB 2.106 32.487 30.300 0.135 0.000 1.191 223 R HN 0.667 nan 8.270 nan 0.000 0.435 224 M N 1.750 121.373 119.600 0.038 0.000 2.311 224 M HA 0.269 4.756 4.480 0.011 0.000 0.325 224 M C -0.916 175.126 176.300 -0.431 0.000 1.061 224 M CA -0.749 54.490 55.300 -0.101 0.000 0.957 224 M CB 2.096 34.671 32.600 -0.042 0.000 1.646 224 M HN 0.311 nan 8.290 nan 0.000 0.434 225 D N 3.560 123.683 120.400 -0.462 0.000 2.443 225 D HA 0.338 4.985 4.640 0.011 0.000 0.221 225 D C -1.306 174.800 176.300 -0.323 0.000 1.097 225 D CA -0.209 53.380 54.000 -0.684 0.000 0.865 225 D CB 1.083 41.659 40.800 -0.373 0.000 1.034 225 D HN 0.273 nan 8.370 nan 0.000 0.511 226 V N 5.310 125.055 119.914 -0.282 0.000 2.407 226 V HA 0.493 4.620 4.120 0.011 0.000 0.278 226 V C 0.543 176.569 176.094 -0.112 0.000 1.037 226 V CA -0.435 61.782 62.300 -0.139 0.000 0.900 226 V CB 1.266 33.055 31.823 -0.056 0.000 0.983 226 V HN 0.388 nan 8.190 nan 0.000 0.459 227 R N 3.390 123.824 120.500 -0.110 0.000 2.698 227 R HA 0.515 4.862 4.340 0.011 0.000 0.275 227 R C -0.719 175.523 176.300 -0.097 0.000 1.001 227 R CA -0.998 55.054 56.100 -0.080 0.000 0.896 227 R CB 2.623 32.885 30.300 -0.063 0.000 1.218 227 R HN 0.538 nan 8.270 nan 0.000 0.462 228 R N 1.792 122.252 120.500 -0.067 0.000 2.248 228 R HA 0.121 4.468 4.340 0.011 0.000 0.337 228 R C 0.863 177.125 176.300 -0.062 0.000 1.085 228 R CA -0.109 55.948 56.100 -0.070 0.000 0.934 228 R CB 0.884 31.161 30.300 -0.039 0.000 1.034 228 R HN 0.425 nan 8.270 nan 0.000 0.465 229 V N 2.256 122.120 119.914 -0.084 0.000 2.239 229 V HA -0.127 4.000 4.120 0.011 0.000 0.242 229 V C 0.603 176.671 176.094 -0.042 0.000 1.038 229 V CA 1.543 63.803 62.300 -0.066 0.000 1.002 229 V CB -0.176 31.596 31.823 -0.085 0.000 0.641 229 V HN 0.646 nan 8.190 nan 0.000 0.449 230 E N -1.054 119.120 120.200 -0.043 0.000 2.356 230 E HA 0.334 4.691 4.350 0.011 0.000 0.275 230 E C -0.897 175.695 176.600 -0.013 0.000 0.904 230 E CA -0.456 55.932 56.400 -0.021 0.000 0.757 230 E CB 1.819 31.508 29.700 -0.018 0.000 1.232 230 E HN 0.222 nan 8.360 nan 0.000 0.442 231 T N 4.224 118.786 114.554 0.014 0.000 2.855 231 T HA 0.160 4.516 4.350 0.011 0.000 0.290 231 T C 0.267 174.996 174.700 0.049 0.000 0.941 231 T CA -0.646 61.483 62.100 0.047 0.000 1.030 231 T CB -0.038 68.878 68.868 0.080 0.000 0.935 231 T HN 0.368 nan 8.240 nan 0.000 0.564 232 L N 4.104 125.345 121.223 0.031 0.000 2.810 232 L HA -0.010 4.337 4.340 0.011 0.000 0.279 232 L C 0.632 177.539 176.870 0.062 0.000 1.144 232 L CA 0.938 55.797 54.840 0.031 0.000 0.998 232 L CB -0.625 41.439 42.059 0.007 0.000 1.342 232 L HN 0.616 nan 8.230 nan 0.000 0.473 233 K N 3.522 123.949 120.400 0.044 0.000 2.349 233 K HA 0.113 4.440 4.320 0.011 0.000 0.289 233 K C 0.883 177.507 176.600 0.039 0.000 1.064 233 K CA 0.537 56.850 56.287 0.043 0.000 0.947 233 K CB 0.440 32.957 32.500 0.028 0.000 1.007 233 K HN 0.680 nan 8.250 nan 0.000 0.478 234 D N 2.913 123.342 120.400 0.047 0.000 2.328 234 D HA 0.128 4.775 4.640 0.011 0.000 0.221 234 D C 1.226 177.542 176.300 0.027 0.000 1.072 234 D CA 0.489 54.514 54.000 0.041 0.000 0.850 234 D CB -0.221 40.612 40.800 0.055 0.000 0.922 234 D HN 0.742 nan 8.370 nan 0.000 0.516 235 G N -0.990 107.824 108.800 0.022 0.000 2.527 235 G HA2 -0.304 3.663 3.960 0.011 0.000 0.218 235 G HA3 -0.304 3.663 3.960 0.011 0.000 0.218 235 G C 1.421 176.329 174.900 0.013 0.000 1.177 235 G CA 1.237 46.345 45.100 0.014 0.000 0.695 235 G HN 0.985 nan 8.290 nan 0.000 0.517 236 T N -0.200 114.364 114.554 0.016 0.000 3.699 236 T HA 0.284 4.641 4.350 0.011 0.000 0.195 236 T C 1.734 176.441 174.700 0.011 0.000 0.717 236 T CA 1.508 63.614 62.100 0.011 0.000 2.349 236 T CB -0.254 68.620 68.868 0.010 0.000 2.324 236 T HN 0.436 nan 8.240 nan 0.000 0.330 237 N N 0.413 119.118 118.700 0.008 0.000 2.236 237 N HA 0.452 5.199 4.740 0.011 0.000 0.195 237 N C -0.342 175.187 175.510 0.032 0.000 1.048 237 N CA 0.369 53.421 53.050 0.003 0.000 0.927 237 N CB 0.075 38.544 38.487 -0.029 0.000 1.112 237 N HN 0.618 nan 8.380 nan 0.000 0.482 238 A N 0.126 122.978 122.820 0.054 0.000 2.512 238 A HA 0.324 4.651 4.320 0.011 0.000 0.290 238 A C 0.425 178.180 177.584 0.284 0.000 1.041 238 A CA -0.668 51.467 52.037 0.163 0.000 0.911 238 A CB 0.426 19.568 19.000 0.237 0.000 1.407 238 A HN 0.183 nan 8.150 nan 0.000 0.398 239 V N 0.589 120.639 119.914 0.227 0.000 2.548 239 V HA 0.500 4.627 4.120 0.011 0.000 0.249 239 V C 1.046 177.285 176.094 0.242 0.000 1.055 239 V CA 1.706 64.145 62.300 0.231 0.000 1.065 239 V CB -0.900 30.988 31.823 0.109 0.000 0.681 239 V HN 1.751 nan 8.190 nan 0.000 0.462 240 G N -0.682 108.158 108.800 0.067 0.000 2.588 240 G HA2 0.536 4.503 3.960 0.011 0.000 0.281 240 G HA3 0.536 4.503 3.960 0.011 0.000 0.281 240 G C -1.916 172.787 174.900 -0.329 0.000 1.223 240 G CA -0.699 44.197 45.100 -0.341 0.000 0.871 240 G HN 0.393 nan 8.290 nan 0.000 0.492 241 N N -0.889 117.650 118.700 -0.269 0.000 2.277 241 N HA 0.522 5.269 4.740 0.011 0.000 0.286 241 N C -0.969 174.478 175.510 -0.104 0.000 1.140 241 N CA -0.793 52.162 53.050 -0.158 0.000 0.799 241 N CB 2.793 41.175 38.487 -0.175 0.000 1.596 241 N HN 0.492 nan 8.380 nan 0.000 0.473 242 R N 1.265 121.710 120.500 -0.092 0.000 2.205 242 R HA 0.318 4.665 4.340 0.011 0.000 0.342 242 R C -0.937 175.251 176.300 -0.187 0.000 1.058 242 R CA -0.029 56.001 56.100 -0.117 0.000 0.904 242 R CB 0.132 30.382 30.300 -0.083 0.000 1.089 242 R HN 0.483 nan 8.270 nan 0.000 0.471 243 T N 4.056 118.417 114.554 -0.321 0.000 2.909 243 T HA 0.321 4.678 4.350 0.011 0.000 0.286 243 T C -0.409 173.922 174.700 -0.616 0.000 1.002 243 T CA -0.518 61.304 62.100 -0.463 0.000 1.074 243 T CB 0.939 69.449 68.868 -0.597 0.000 0.984 243 T HN 0.511 nan 8.240 nan 0.000 0.495 244 R N 1.955 122.203 120.500 -0.420 0.000 2.502 244 R HA 0.570 4.917 4.340 0.011 0.000 0.298 244 R C -1.717 174.449 176.300 -0.223 0.000 1.018 244 R CA -0.444 55.468 56.100 -0.313 0.000 0.899 244 R CB 0.905 31.097 30.300 -0.180 0.000 1.181 244 R HN 0.454 nan 8.270 nan 0.000 0.444 245 V N 4.028 123.837 119.914 -0.175 0.000 2.612 245 V HA 0.449 4.576 4.120 0.011 0.000 0.301 245 V C -0.223 175.844 176.094 -0.044 0.000 1.046 245 V CA -0.667 61.588 62.300 -0.075 0.000 0.946 245 V CB 1.798 33.643 31.823 0.036 0.000 1.003 245 V HN 0.664 nan 8.190 nan 0.000 0.459 246 K N 2.888 123.259 120.400 -0.048 0.000 2.640 246 K HA 0.446 4.773 4.320 0.011 0.000 0.245 246 K C -1.299 175.302 176.600 0.001 0.000 0.962 246 K CA -0.506 55.777 56.287 -0.007 0.000 0.896 246 K CB 1.953 34.453 32.500 0.001 0.000 1.147 246 K HN 0.526 nan 8.250 nan 0.000 0.445 247 V N 7.144 127.067 119.914 0.016 0.000 2.364 247 V HA 0.030 4.157 4.120 0.011 0.000 0.252 247 V C 0.983 177.077 176.094 -0.000 0.000 1.075 247 V CA 0.071 62.371 62.300 0.001 0.000 1.033 247 V CB 0.561 32.375 31.823 -0.015 0.000 1.116 247 V HN 0.626 nan 8.190 nan 0.000 0.488 248 V N 3.410 123.349 119.914 0.041 0.000 2.871 248 V HA 0.255 4.382 4.120 0.011 0.000 0.256 248 V C 0.857 176.889 176.094 -0.104 0.000 1.082 248 V CA 1.091 63.440 62.300 0.082 0.000 1.105 248 V CB -0.734 31.196 31.823 0.177 0.000 0.713 248 V HN 0.784 nan 8.190 nan 0.000 0.473 249 K N 0.913 121.247 120.400 -0.109 0.000 2.513 249 K HA 0.482 4.809 4.320 0.011 0.000 0.251 249 K C -1.621 174.902 176.600 -0.130 0.000 0.939 249 K CA -0.573 55.618 56.287 -0.160 0.000 0.793 249 K CB 1.599 34.041 32.500 -0.097 0.000 1.241 249 K HN 0.218 nan 8.250 nan 0.000 0.431 250 N N 3.684 122.290 118.700 -0.157 0.000 2.793 250 N HA 0.117 4.864 4.740 0.011 0.000 0.251 250 N C -0.689 174.771 175.510 -0.084 0.000 1.308 250 N CA -0.360 52.630 53.050 -0.101 0.000 0.781 250 N CB 1.059 39.484 38.487 -0.104 0.000 1.439 250 N HN 0.532 nan 8.380 nan 0.000 0.562 251 K N 0.847 121.217 120.400 -0.049 0.000 2.555 251 K HA 0.138 4.465 4.320 0.011 0.000 0.193 251 K C 0.834 177.425 176.600 -0.016 0.000 1.032 251 K CA 0.224 56.494 56.287 -0.028 0.000 1.004 251 K CB -0.254 32.242 32.500 -0.006 0.000 0.804 251 K HN 0.492 nan 8.250 nan 0.000 0.496 252 C N -0.126 119.162 119.300 -0.020 0.000 3.019 252 C HA 0.359 4.826 4.460 0.011 0.000 0.295 252 C C 0.520 175.501 174.990 -0.016 0.000 1.256 252 C CA -0.399 58.613 59.018 -0.010 0.000 1.706 252 C CB -0.339 27.399 27.740 -0.004 0.000 2.153 252 C HN 0.338 nan 8.230 nan 0.000 0.618 253 L N -0.967 120.238 121.223 -0.030 0.000 2.789 253 L HA 0.582 4.929 4.340 0.011 0.000 0.258 253 L C -0.717 176.121 176.870 -0.052 0.000 0.966 253 L CA -0.180 54.642 54.840 -0.029 0.000 0.916 253 L CB 0.837 42.886 42.059 -0.017 0.000 1.475 253 L HN 0.044 nan 8.230 nan 0.000 0.418 254 A N 3.788 126.585 122.820 -0.038 0.000 2.589 254 A HA 0.200 4.526 4.320 0.011 0.000 0.265 254 A C -2.340 175.188 177.584 -0.093 0.000 0.973 254 A CA 0.259 52.270 52.037 -0.043 0.000 0.902 254 A CB -1.374 17.626 19.000 0.000 0.000 0.846 254 A HN 0.463 nan 8.150 nan 0.000 0.489 255 P HA 0.391 nan 4.420 nan 0.000 0.293 255 P C 0.350 177.487 177.300 -0.271 0.000 1.298 255 P CA -0.365 62.460 63.100 -0.458 0.000 0.757 255 P CB 0.001 31.041 31.700 -1.100 0.000 1.262 256 F N -5.016 114.938 119.950 0.005 0.000 3.069 256 F HA -0.238 4.295 4.527 0.011 0.000 0.285 256 F C 0.508 176.310 175.800 0.003 0.000 0.827 256 F CA 0.697 58.699 58.000 0.004 0.000 1.108 256 F CB -2.578 36.424 39.000 0.002 0.000 1.252 256 F HN 0.139 nan 8.300 nan 0.000 0.483 257 K N 1.112 121.576 120.400 0.107 0.000 2.098 257 K HA 0.606 4.933 4.320 0.011 0.000 0.257 257 K C 0.342 176.976 176.600 0.057 0.000 0.999 257 K CA -0.424 55.907 56.287 0.072 0.000 0.924 257 K CB 0.839 33.361 32.500 0.038 0.000 1.028 257 K HN 0.489 nan 8.250 nan 0.000 0.466 258 Q N -0.177 119.650 119.800 0.044 0.000 2.501 258 Q HA 0.854 5.201 4.340 0.011 0.000 0.288 258 Q C -1.610 174.405 176.000 0.026 0.000 1.051 258 Q CA -1.419 54.401 55.803 0.028 0.000 0.788 258 Q CB 2.136 30.884 28.738 0.016 0.000 1.469 258 Q HN 0.455 nan 8.270 nan 0.000 0.416 259 A N 1.082 123.913 122.820 0.019 0.000 2.520 259 A HA 0.639 4.966 4.320 0.011 0.000 0.298 259 A C -1.556 176.000 177.584 -0.048 0.000 1.051 259 A CA -0.697 51.363 52.037 0.039 0.000 0.690 259 A CB 2.001 21.078 19.000 0.128 0.000 1.281 259 A HN 0.732 nan 8.150 nan 0.000 0.402 260 E N 0.532 120.698 120.200 -0.056 0.000 2.238 260 E HA 0.720 5.077 4.350 0.011 0.000 0.267 260 E C -1.421 175.119 176.600 -0.100 0.000 0.887 260 E CA -0.459 55.812 56.400 -0.215 0.000 0.769 260 E CB 2.278 31.894 29.700 -0.139 0.000 1.187 260 E HN 0.618 nan 8.360 nan 0.000 0.416 261 F N -1.440 118.487 119.950 -0.039 0.000 2.711 261 F HA 0.522 5.055 4.527 0.011 0.000 0.313 261 F C -1.216 174.554 175.800 -0.050 0.000 1.141 261 F CA -1.423 56.547 58.000 -0.049 0.000 0.941 261 F CB 0.829 39.792 39.000 -0.061 0.000 1.349 261 F HN 0.075 nan 8.300 nan 0.000 0.464 262 D N 1.574 122.121 120.400 0.244 0.000 2.175 262 D HA 0.546 5.193 4.640 0.011 0.000 0.248 262 D C -0.479 175.937 176.300 0.192 0.000 1.047 262 D CA 0.067 54.141 54.000 0.123 0.000 0.883 262 D CB 2.271 43.097 40.800 0.045 0.000 1.180 262 D HN 0.567 nan 8.370 nan 0.000 0.438 263 I N 2.546 123.177 120.570 0.101 0.000 2.437 263 I HA 0.104 4.281 4.170 0.011 0.000 0.279 263 I C -0.688 175.404 176.117 -0.042 0.000 1.028 263 I CA -0.809 60.548 61.300 0.094 0.000 1.142 263 I CB 1.047 39.121 38.000 0.125 0.000 1.266 263 I HN 0.025 nan 8.210 nan 0.000 0.461 264 L N 6.220 127.447 121.223 0.006 0.000 2.349 264 L HA 0.219 4.566 4.340 0.011 0.000 0.275 264 L C -0.128 176.765 176.870 0.039 0.000 1.115 264 L CA -0.319 54.514 54.840 -0.011 0.000 0.820 264 L CB -0.228 41.861 42.059 0.051 0.000 1.135 264 L HN 0.377 nan 8.230 nan 0.000 0.445 265 Y N 2.227 122.583 120.300 0.095 0.000 2.745 265 Y HA 0.244 4.800 4.550 0.011 0.000 0.335 265 Y C 1.561 177.532 175.900 0.117 0.000 1.212 265 Y CA 1.492 59.640 58.100 0.079 0.000 1.535 265 Y CB -0.101 38.377 38.460 0.031 0.000 1.220 265 Y HN 0.902 nan 8.280 nan 0.000 0.531 266 G N 2.275 111.281 108.800 0.344 0.000 2.267 266 G HA2 -0.321 3.645 3.960 0.011 0.000 0.257 266 G HA3 -0.321 3.645 3.960 0.011 0.000 0.257 266 G C 1.438 176.540 174.900 0.337 0.000 0.998 266 G CA 0.468 45.788 45.100 0.367 0.000 0.620 266 G HN 0.495 nan 8.290 nan 0.000 0.529 267 K N 0.498 121.045 120.400 0.245 0.000 2.313 267 K HA 0.456 4.783 4.320 0.011 0.000 0.197 267 K C 1.592 178.222 176.600 0.049 0.000 1.061 267 K CA 1.526 57.875 56.287 0.103 0.000 0.980 267 K CB 0.236 32.783 32.500 0.079 0.000 0.888 267 K HN 1.672 nan 8.250 nan 0.000 0.502 268 G N 1.491 110.377 108.800 0.142 0.000 2.512 268 G HA2 -0.225 3.741 3.960 0.011 0.000 0.210 268 G HA3 -0.225 3.741 3.960 0.011 0.000 0.210 268 G C -0.486 174.513 174.900 0.164 0.000 1.295 268 G CA -0.556 44.646 45.100 0.169 0.000 0.934 268 G HN 0.077 nan 8.290 nan 0.000 0.554 269 I N 1.487 122.162 120.570 0.174 0.000 2.517 269 I HA 0.259 4.436 4.170 0.011 0.000 0.285 269 I C 1.251 177.301 176.117 -0.112 0.000 1.106 269 I CA 0.385 61.635 61.300 -0.084 0.000 1.402 269 I CB 1.227 38.916 38.000 -0.518 0.000 1.399 269 I HN 0.466 nan 8.210 nan 0.000 0.535 270 S N 6.920 122.595 115.700 -0.042 0.000 2.437 270 S HA 0.052 4.529 4.470 0.011 0.000 0.304 270 S C 1.455 176.000 174.600 -0.092 0.000 1.167 270 S CA -0.355 57.816 58.200 -0.050 0.000 1.106 270 S CB -0.051 63.138 63.200 -0.019 0.000 1.099 270 S HN 0.672 nan 8.310 nan 0.000 0.524 271 R N 3.594 124.020 120.500 -0.124 0.000 2.083 271 R HA -0.146 4.201 4.340 0.011 0.000 0.237 271 R C 1.339 177.582 176.300 -0.095 0.000 1.137 271 R CA 2.139 58.158 56.100 -0.134 0.000 0.951 271 R CB -0.224 29.997 30.300 -0.130 0.000 0.851 271 R HN 0.577 nan 8.270 nan 0.000 0.434 272 E N -0.300 119.853 120.200 -0.079 0.000 2.118 272 E HA -0.106 4.251 4.350 0.011 0.000 0.195 272 E C 1.844 178.400 176.600 -0.074 0.000 0.992 272 E CA 1.451 57.809 56.400 -0.071 0.000 0.804 272 E CB -0.503 29.162 29.700 -0.059 0.000 0.741 272 E HN 0.618 nan 8.360 nan 0.000 0.458 273 G N -0.279 108.483 108.800 -0.064 0.000 2.470 273 G HA2 -0.256 3.711 3.960 0.011 0.000 0.220 273 G HA3 -0.256 3.711 3.960 0.011 0.000 0.220 273 G C 1.708 176.578 174.900 -0.050 0.000 1.121 273 G CA 0.966 46.029 45.100 -0.062 0.000 0.766 273 G HN 0.317 nan 8.290 nan 0.000 0.553 274 S N -0.468 115.204 115.700 -0.046 0.000 2.406 274 S HA 0.053 4.529 4.470 0.011 0.000 0.224 274 S C 2.277 176.851 174.600 -0.043 0.000 1.030 274 S CA 0.162 58.343 58.200 -0.031 0.000 0.958 274 S CB -0.113 63.059 63.200 -0.047 0.000 0.811 274 S HN 0.109 nan 8.310 nan 0.000 0.489 275 L N 1.792 122.976 121.223 -0.064 0.000 2.083 275 L HA 0.038 4.385 4.340 0.011 0.000 0.209 275 L C 2.109 178.935 176.870 -0.073 0.000 1.083 275 L CA 1.452 56.248 54.840 -0.072 0.000 0.752 275 L CB -1.338 40.667 42.059 -0.090 0.000 0.899 275 L HN 0.395 nan 8.230 nan 0.000 0.433 276 I N -0.460 120.055 120.570 -0.091 0.000 2.133 276 I HA -0.286 3.890 4.170 0.011 0.000 0.238 276 I C 2.195 178.283 176.117 -0.048 0.000 1.074 276 I CA 1.190 62.422 61.300 -0.115 0.000 1.342 276 I CB -0.371 37.481 38.000 -0.247 0.000 1.053 276 I HN 0.224 nan 8.210 nan 0.000 0.404 277 D N 0.612 120.989 120.400 -0.039 0.000 2.123 277 D HA -0.190 4.457 4.640 0.011 0.000 0.196 277 D C 2.170 178.483 176.300 0.022 0.000 0.992 277 D CA 1.443 55.446 54.000 0.006 0.000 0.833 277 D CB -0.144 40.661 40.800 0.008 0.000 0.954 277 D HN 0.226 nan 8.370 nan 0.000 0.455 278 M N 0.083 119.688 119.600 0.007 0.000 2.349 278 M HA 0.057 4.544 4.480 0.011 0.000 0.266 278 M C 2.254 178.565 176.300 0.017 0.000 1.076 278 M CA 0.568 55.875 55.300 0.012 0.000 1.126 278 M CB -1.035 31.565 32.600 -0.000 0.000 1.392 278 M HN -0.029 nan 8.290 nan 0.000 0.440 279 G N 0.454 109.259 108.800 0.008 0.000 2.404 279 G HA2 -0.097 3.869 3.960 0.011 0.000 0.215 279 G HA3 -0.097 3.869 3.960 0.011 0.000 0.215 279 G C 1.556 176.498 174.900 0.071 0.000 1.174 279 G CA 1.380 46.492 45.100 0.019 0.000 0.780 279 G HN 0.419 nan 8.290 nan 0.000 0.537 280 V N -1.301 118.669 119.914 0.094 0.000 2.379 280 V HA -0.041 4.086 4.120 0.011 0.000 0.245 280 V C 1.829 177.974 176.094 0.085 0.000 1.044 280 V CA 2.091 64.464 62.300 0.122 0.000 1.036 280 V CB -0.651 31.277 31.823 0.174 0.000 0.664 280 V HN 0.210 nan 8.190 nan 0.000 0.453 281 D N 0.133 120.573 120.400 0.067 0.000 2.371 281 D HA -0.029 4.618 4.640 0.011 0.000 0.234 281 D C 1.272 177.600 176.300 0.046 0.000 1.049 281 D CA 0.648 54.679 54.000 0.051 0.000 0.907 281 D CB 0.207 41.032 40.800 0.042 0.000 0.891 281 D HN 0.565 nan 8.370 nan 0.000 0.531 282 Q N -1.339 118.492 119.800 0.052 0.000 2.103 282 Q HA 0.172 4.519 4.340 0.011 0.000 0.219 282 Q C 1.333 177.369 176.000 0.060 0.000 0.784 282 Q CA 0.169 56.001 55.803 0.049 0.000 1.014 282 Q CB 1.501 30.265 28.738 0.043 0.000 1.183 282 Q HN 0.257 nan 8.270 nan 0.000 0.469 283 G N 1.362 110.203 108.800 0.069 0.000 2.245 283 G HA2 -0.349 3.618 3.960 0.011 0.000 0.264 283 G HA3 -0.349 3.618 3.960 0.011 0.000 0.264 283 G C 1.025 175.989 174.900 0.106 0.000 0.985 283 G CA 0.783 45.928 45.100 0.076 0.000 0.625 283 G HN 0.376 nan 8.290 nan 0.000 0.536 284 L N -0.175 121.123 121.223 0.124 0.000 2.131 284 L HA 0.230 4.577 4.340 0.011 0.000 0.210 284 L C 1.402 178.449 176.870 0.296 0.000 1.092 284 L CA 0.950 55.911 54.840 0.201 0.000 0.759 284 L CB -0.144 42.010 42.059 0.158 0.000 0.903 284 L HN 0.312 nan 8.230 nan 0.000 0.435 285 I N -0.394 120.301 120.570 0.208 0.000 2.465 285 I HA 0.384 4.561 4.170 0.011 0.000 0.291 285 I C 0.285 176.523 176.117 0.202 0.000 1.014 285 I CA -0.427 61.019 61.300 0.244 0.000 1.093 285 I CB 1.716 39.832 38.000 0.193 0.000 1.267 285 I HN -0.092 nan 8.210 nan 0.000 0.431 286 R N 3.732 124.345 120.500 0.188 0.000 2.393 286 R HA 0.814 5.161 4.340 0.011 0.000 0.310 286 R C -0.345 175.996 176.300 0.068 0.000 0.968 286 R CA -0.803 55.363 56.100 0.110 0.000 0.867 286 R CB 0.985 31.325 30.300 0.066 0.000 1.124 286 R HN 0.684 nan 8.270 nan 0.000 0.450 287 K N 1.236 121.623 120.400 -0.022 0.000 2.347 287 K HA 0.470 4.796 4.320 0.011 0.000 0.262 287 K C 0.002 176.510 176.600 -0.154 0.000 1.052 287 K CA -0.174 55.963 56.287 -0.251 0.000 0.946 287 K CB 0.697 32.996 32.500 -0.333 0.000 1.220 287 K HN 0.684 nan 8.250 nan 0.000 0.450 288 S N 1.535 117.174 115.700 -0.102 0.000 2.699 288 S HA 0.425 4.901 4.470 0.011 0.000 0.251 288 S C 0.819 175.423 174.600 0.007 0.000 1.179 288 S CA 0.060 58.242 58.200 -0.030 0.000 1.200 288 S CB -0.644 62.548 63.200 -0.014 0.000 0.848 288 S HN 1.773 nan 8.310 nan 0.000 0.472 289 G N 0.903 109.669 108.800 -0.057 0.000 2.788 289 G HA2 0.162 4.128 3.960 0.011 0.000 0.249 289 G HA3 0.162 4.128 3.960 0.011 0.000 0.249 289 G C 0.649 175.533 174.900 -0.027 0.000 1.008 289 G CA -0.360 44.722 45.100 -0.030 0.000 1.220 289 G HN 1.391 nan 8.290 nan 0.000 0.506 290 A N -0.284 122.439 122.820 -0.161 0.000 3.930 290 A HA -0.235 4.091 4.320 0.011 0.000 0.267 290 A C 0.831 178.195 177.584 -0.366 0.000 0.971 290 A CA 2.277 54.178 52.037 -0.226 0.000 1.197 290 A CB -1.837 17.055 19.000 -0.180 0.000 1.073 290 A HN 1.957 nan 8.150 nan 0.000 0.871 291 W N -1.091 120.030 121.300 -0.299 0.000 2.469 291 W HA 0.672 5.339 4.660 0.012 0.000 0.320 291 W C -0.193 176.060 176.519 -0.443 0.000 1.086 291 W CA -0.523 56.679 57.345 -0.239 0.000 1.211 291 W CB 0.779 30.160 29.460 -0.132 0.000 1.298 291 W HN 0.169 nan 8.180 nan 0.000 0.525 292 F N 2.395 122.483 119.950 0.229 0.000 2.426 292 F HA 0.459 4.993 4.527 0.011 0.000 0.348 292 F C 0.548 176.430 175.800 0.138 0.000 1.124 292 F CA -0.747 57.333 58.000 0.134 0.000 1.008 292 F CB 1.730 40.764 39.000 0.057 0.000 1.139 292 F HN 0.029 nan 8.300 nan 0.000 0.452 293 T N 2.815 117.521 114.554 0.254 0.000 2.907 293 T HA 0.580 4.937 4.350 0.011 0.000 0.292 293 T C -2.019 172.825 174.700 0.240 0.000 1.043 293 T CA -0.530 61.677 62.100 0.178 0.000 1.003 293 T CB 1.282 70.195 68.868 0.076 0.000 1.084 293 T HN 0.458 nan 8.240 nan 0.000 0.483 294 Y N 2.903 123.236 120.300 0.055 0.000 2.332 294 Y HA 0.436 4.994 4.550 0.012 0.000 0.325 294 Y C -0.002 175.925 175.900 0.044 0.000 1.054 294 Y CA -1.040 57.097 58.100 0.062 0.000 1.119 294 Y CB 1.181 39.691 38.460 0.083 0.000 1.168 294 Y HN 1.033 nan 8.280 nan 0.000 0.439 295 E N 4.964 124.895 120.200 -0.449 0.000 2.197 295 E HA -0.269 4.088 4.350 0.011 0.000 0.184 295 E C 0.926 177.363 176.600 -0.271 0.000 1.439 295 E CA 1.473 57.583 56.400 -0.483 0.000 0.688 295 E CB -1.072 28.075 29.700 -0.921 0.000 1.090 295 E HN 1.437 nan 8.360 nan 0.000 0.341 296 G N 1.618 110.332 108.800 -0.143 0.000 4.890 296 G HA2 -0.389 3.578 3.960 0.011 0.000 0.221 296 G HA3 -0.389 3.578 3.960 0.011 0.000 0.221 296 G C -0.136 174.725 174.900 -0.066 0.000 1.472 296 G CA 0.379 45.423 45.100 -0.093 0.000 0.962 296 G HN 0.666 nan 8.290 nan 0.000 0.671 297 E N 2.847 123.018 120.200 -0.050 0.000 2.366 297 E HA 0.528 4.885 4.350 0.011 0.000 0.266 297 E C 0.521 177.116 176.600 -0.007 0.000 1.051 297 E CA -0.147 56.240 56.400 -0.022 0.000 0.884 297 E CB 0.327 30.034 29.700 0.012 0.000 1.006 297 E HN 0.936 nan 8.360 nan 0.000 0.417 298 Q N 1.969 121.750 119.800 -0.032 0.000 2.304 298 Q HA 0.155 4.502 4.340 0.011 0.000 0.260 298 Q C -0.229 175.671 176.000 -0.167 0.000 0.965 298 Q CA -0.609 55.195 55.803 0.001 0.000 0.898 298 Q CB 0.854 29.623 28.738 0.051 0.000 1.196 298 Q HN 0.517 nan 8.270 nan 0.000 0.402 299 L N 2.194 123.302 121.223 -0.190 0.000 2.102 299 L HA 0.344 4.691 4.340 0.011 0.000 0.202 299 L C 0.976 177.552 176.870 -0.490 0.000 1.076 299 L CA 1.908 56.343 54.840 -0.676 0.000 0.761 299 L CB -0.518 41.417 42.059 -0.206 0.000 0.921 299 L HN 1.023 nan 8.230 nan 0.000 0.444 300 G N -1.711 107.083 108.800 -0.011 0.000 2.316 300 G HA2 0.174 4.141 3.960 0.011 0.000 0.296 300 G HA3 0.174 4.141 3.960 0.011 0.000 0.296 300 G C -1.439 173.457 174.900 -0.007 0.000 1.399 300 G CA -0.728 44.389 45.100 0.030 0.000 0.833 300 G HN -0.142 nan 8.290 nan 0.000 0.565 301 Q N 0.225 119.831 119.800 -0.324 0.000 2.509 301 Q HA 0.534 4.881 4.340 0.011 0.000 0.230 301 Q C 0.224 176.096 176.000 -0.213 0.000 1.089 301 Q CA 0.507 55.947 55.803 -0.606 0.000 0.901 301 Q CB 0.366 28.451 28.738 -1.088 0.000 1.208 301 Q HN 2.090 nan 8.270 nan 0.000 0.529 302 G N 2.130 110.968 108.800 0.064 0.000 2.528 302 G HA2 -0.177 3.790 3.960 0.011 0.000 0.681 302 G HA3 -0.177 3.790 3.960 0.011 0.000 0.681 302 G C -0.257 174.739 174.900 0.161 0.000 1.340 302 G CA -0.319 44.872 45.100 0.152 0.000 0.855 302 G HN 0.546 nan 8.290 nan 0.000 0.649 303 K N -0.037 120.421 120.400 0.097 0.000 2.063 303 K HA -0.144 4.183 4.320 0.011 0.000 0.208 303 K C 2.081 178.570 176.600 -0.185 0.000 1.048 303 K CA 2.219 58.346 56.287 -0.268 0.000 0.928 303 K CB -0.058 32.359 32.500 -0.139 0.000 0.713 303 K HN 0.411 nan 8.250 nan 0.000 0.442 304 E N 0.700 120.859 120.200 -0.069 0.000 2.152 304 E HA -0.121 4.236 4.350 0.011 0.000 0.192 304 E C 1.534 178.118 176.600 -0.026 0.000 0.983 304 E CA 1.150 57.524 56.400 -0.043 0.000 0.818 304 E CB -0.119 29.572 29.700 -0.014 0.000 0.758 304 E HN 0.287 nan 8.360 nan 0.000 0.467 305 N N -0.213 118.474 118.700 -0.022 0.000 2.106 305 N HA -0.077 4.670 4.740 0.011 0.000 0.188 305 N C 1.459 176.996 175.510 0.046 0.000 1.029 305 N CA 1.664 54.720 53.050 0.009 0.000 0.848 305 N CB -0.414 38.063 38.487 -0.016 0.000 1.007 305 N HN 0.246 nan 8.380 nan 0.000 0.423 306 A N 0.631 123.441 122.820 -0.016 0.000 1.898 306 A HA -0.074 4.253 4.320 0.011 0.000 0.216 306 A C 2.439 180.053 177.584 0.050 0.000 1.181 306 A CA 2.194 54.232 52.037 0.003 0.000 0.620 306 A CB -1.019 17.851 19.000 -0.217 0.000 0.819 306 A HN 0.382 nan 8.150 nan 0.000 0.442 307 R N -0.874 119.597 120.500 -0.049 0.000 2.083 307 R HA -0.226 4.121 4.340 0.011 0.000 0.237 307 R C 2.225 178.532 176.300 0.012 0.000 1.137 307 R CA 2.712 58.791 56.100 -0.035 0.000 0.951 307 R CB -2.446 27.820 30.300 -0.056 0.000 0.851 307 R HN 0.937 nan 8.270 nan 0.000 0.434 308 N N -0.028 118.692 118.700 0.035 0.000 2.244 308 N HA -0.074 4.673 4.740 0.011 0.000 0.183 308 N C 1.841 177.393 175.510 0.070 0.000 1.016 308 N CA 1.482 54.557 53.050 0.041 0.000 0.866 308 N CB -0.501 38.013 38.487 0.044 0.000 0.980 308 N HN 0.661 nan 8.380 nan 0.000 0.430 309 F N 0.887 120.828 119.950 -0.016 0.000 2.113 309 F HA 0.082 4.615 4.527 0.011 0.000 0.297 309 F C 2.094 177.890 175.800 -0.007 0.000 1.103 309 F CA 1.162 59.163 58.000 0.003 0.000 1.248 309 F CB -0.192 38.822 39.000 0.024 0.000 0.999 309 F HN 0.192 nan 8.300 nan 0.000 0.475 310 L N -0.426 120.809 121.223 0.019 0.000 2.131 310 L HA -0.163 4.184 4.340 0.011 0.000 0.210 310 L C 2.519 179.290 176.870 -0.165 0.000 1.092 310 L CA 0.974 55.748 54.840 -0.110 0.000 0.759 310 L CB -0.755 41.315 42.059 0.018 0.000 0.903 310 L HN 0.190 nan 8.230 nan 0.000 0.435 311 V N 0.600 120.447 119.914 -0.112 0.000 2.719 311 V HA -0.196 3.931 4.120 0.011 0.000 0.252 311 V C 2.330 178.352 176.094 -0.119 0.000 1.065 311 V CA 1.886 64.128 62.300 -0.096 0.000 1.086 311 V CB -0.199 31.590 31.823 -0.057 0.000 0.700 311 V HN 0.692 nan 8.190 nan 0.000 0.467 312 E N -0.657 119.447 120.200 -0.161 0.000 2.385 312 E HA -0.018 4.339 4.350 0.011 0.000 0.194 312 E C 0.264 176.740 176.600 -0.208 0.000 1.013 312 E CA 0.428 56.737 56.400 -0.151 0.000 0.866 312 E CB -0.120 29.510 29.700 -0.117 0.000 0.832 312 E HN 0.541 nan 8.360 nan 0.000 0.500 313 N N 0.983 119.483 118.700 -0.333 0.000 2.990 313 N HA 0.240 4.987 4.740 0.011 0.000 0.288 313 N C 0.085 175.453 175.510 -0.235 0.000 1.624 313 N CA 0.333 53.177 53.050 -0.344 0.000 0.961 313 N CB 1.461 39.559 38.487 -0.648 0.000 1.259 313 N HN 0.206 nan 8.380 nan 0.000 0.489 314 A N 1.309 124.040 122.820 -0.148 0.000 1.917 314 A HA -0.248 4.079 4.320 0.011 0.000 0.219 314 A C 1.911 179.450 177.584 -0.076 0.000 1.182 314 A CA 1.857 53.833 52.037 -0.101 0.000 0.633 314 A CB -0.257 18.698 19.000 -0.074 0.000 0.819 314 A HN 0.572 nan 8.150 nan 0.000 0.448 315 D N -0.049 120.313 120.400 -0.064 0.000 2.149 315 D HA -0.179 4.467 4.640 0.011 0.000 0.194 315 D C 1.837 178.133 176.300 -0.008 0.000 1.001 315 D CA 1.881 55.863 54.000 -0.029 0.000 0.849 315 D CB -0.972 39.817 40.800 -0.017 0.000 0.939 315 D HN 0.349 nan 8.370 nan 0.000 0.449 316 V N 0.521 120.426 119.914 -0.014 0.000 2.649 316 V HA 0.102 4.229 4.120 0.011 0.000 0.248 316 V C 2.577 178.657 176.094 -0.022 0.000 1.054 316 V CA 1.441 63.767 62.300 0.043 0.000 1.073 316 V CB -0.238 31.670 31.823 0.142 0.000 0.699 316 V HN 0.336 nan 8.190 nan 0.000 0.463 317 A N 1.332 124.114 122.820 -0.063 0.000 1.865 317 A HA -0.274 4.053 4.320 0.011 0.000 0.217 317 A C 1.705 179.243 177.584 -0.078 0.000 1.191 317 A CA 2.328 54.317 52.037 -0.081 0.000 0.623 317 A CB -0.932 18.015 19.000 -0.088 0.000 0.826 317 A HN 0.805 nan 8.150 nan 0.000 0.444 318 D N -0.977 119.389 120.400 -0.056 0.000 2.363 318 D HA -0.010 4.637 4.640 0.011 0.000 0.226 318 D C 1.466 177.749 176.300 -0.029 0.000 1.020 318 D CA 0.821 54.794 54.000 -0.044 0.000 0.892 318 D CB -0.104 40.674 40.800 -0.036 0.000 0.900 318 D HN 0.711 nan 8.370 nan 0.000 0.531 319 E N 0.153 120.339 120.200 -0.023 0.000 2.051 319 E HA -0.116 4.241 4.350 0.011 0.000 0.189 319 E C 1.526 178.116 176.600 -0.017 0.000 0.979 319 E CA 0.530 56.941 56.400 0.018 0.000 0.803 319 E CB 0.067 29.819 29.700 0.088 0.000 0.761 319 E HN 0.185 nan 8.360 nan 0.000 0.451 320 I N 1.737 122.229 120.570 -0.130 0.000 2.202 320 I HA -0.232 3.945 4.170 0.011 0.000 0.242 320 I C 2.446 178.512 176.117 -0.085 0.000 1.091 320 I CA 1.416 62.603 61.300 -0.187 0.000 1.368 320 I CB -0.448 37.373 38.000 -0.298 0.000 1.058 320 I HN 0.211 nan 8.210 nan 0.000 0.410 321 E N 0.841 120.997 120.200 -0.073 0.000 2.118 321 E HA -0.306 4.051 4.350 0.011 0.000 0.195 321 E C 2.265 178.849 176.600 -0.027 0.000 0.992 321 E CA 1.405 57.775 56.400 -0.050 0.000 0.804 321 E CB -0.024 29.644 29.700 -0.053 0.000 0.741 321 E HN 0.393 nan 8.360 nan 0.000 0.458 322 K N 0.667 121.056 120.400 -0.017 0.000 1.985 322 K HA -0.185 4.142 4.320 0.011 0.000 0.210 322 K C 2.147 178.755 176.600 0.012 0.000 1.047 322 K CA 1.714 58.001 56.287 0.000 0.000 0.932 322 K CB 0.021 32.527 32.500 0.011 0.000 0.716 322 K HN -0.024 nan 8.250 nan 0.000 0.439 323 K N 0.553 120.969 120.400 0.025 0.000 2.152 323 K HA -0.143 4.184 4.320 0.011 0.000 0.206 323 K C 2.129 178.748 176.600 0.032 0.000 1.048 323 K CA 1.379 57.693 56.287 0.044 0.000 0.933 323 K CB -0.146 32.405 32.500 0.085 0.000 0.721 323 K HN 0.334 nan 8.250 nan 0.000 0.447 324 I N 0.912 121.491 120.570 0.015 0.000 2.617 324 I HA -0.196 3.981 4.170 0.011 0.000 0.256 324 I C 1.591 177.712 176.117 0.008 0.000 1.167 324 I CA 1.066 62.373 61.300 0.012 0.000 1.469 324 I CB 0.151 38.151 38.000 -0.000 0.000 1.098 324 I HN 0.081 nan 8.210 nan 0.000 0.436 325 K N 0.516 120.918 120.400 0.003 0.000 2.366 325 K HA -0.101 4.226 4.320 0.011 0.000 0.198 325 K C 1.659 178.263 176.600 0.007 0.000 1.044 325 K CA 0.903 57.191 56.287 0.001 0.000 0.973 325 K CB 0.138 32.635 32.500 -0.005 0.000 0.767 325 K HN 0.453 nan 8.250 nan 0.000 0.475 326 E N 0.411 120.618 120.200 0.013 0.000 2.122 326 E HA -0.123 4.234 4.350 0.011 0.000 0.190 326 E C 1.526 178.137 176.600 0.017 0.000 0.977 326 E CA 0.717 57.126 56.400 0.015 0.000 0.820 326 E CB 0.155 29.868 29.700 0.021 0.000 0.770 326 E HN -0.026 nan 8.360 nan 0.000 0.462 327 K N 0.238 120.650 120.400 0.020 0.000 2.525 327 K HA 0.046 4.373 4.320 0.011 0.000 0.192 327 K C 0.908 177.518 176.600 0.017 0.000 1.029 327 K CA 0.446 56.746 56.287 0.021 0.000 1.029 327 K CB 0.295 32.811 32.500 0.027 0.000 0.814 327 K HN 0.051 nan 8.250 nan 0.000 0.503 328 L N -4.021 117.210 121.223 0.013 0.000 2.455 328 L HA 0.394 4.741 4.340 0.011 0.000 0.138 328 L C 0.549 177.424 176.870 0.008 0.000 1.398 328 L CA -0.311 54.535 54.840 0.011 0.000 0.998 328 L CB 0.273 42.338 42.059 0.010 0.000 1.985 328 L HN 0.109 nan 8.230 nan 0.000 0.493 329 G N 0.000 108.803 108.800 0.005 0.000 5.446 329 G HA2 0.000 3.967 3.960 0.011 0.000 0.244 329 G HA3 0.000 3.967 3.960 0.011 0.000 0.244 329 G CA 0.000 45.102 45.100 0.003 0.000 0.502 329 G HN 0.000 nan 8.290 nan 0.000 0.925