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 2z0q_1_A DATA FIRST_RESID 4 DATA SEQUENCE QVLTAKEIKR QEAIFELSQG EEDLIEDLKL AKKAYHDPXL KLSIXTEQEL DATA SEQUENCE NQIFGTLDSL IPLHEELLSQ LRDVRKPDGS TEHVGPILVG WLPCLSSYDS DATA SEQUENCE YCSNQVAAKA LLDHKKQDHR VQDFXXXXXX XXXXXXXDLW NFLDIPRSRL DATA SEQUENCE VKYPLLLREI LRHTPNDNPD QQHLEEAINI IQGIVAEINT KTGESECRYY DATA SEQUENCE KERLLYLEEG QKDSLIDSSR VLCCHGELKN NRGVKLHVFL FQEVLVITRA DATA SEQUENCE VTHNEQLCYQ LYRQPIPVKD LTLEDLQDGE VRLGGSLXXA FSNNERVKNF DATA SEQUENCE FRVSFKNGSQ SQTHSLQAND TFNKQQWLNC IRQAKE 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 4 Q HA 0.000 nan 4.340 nan 0.000 0.214 4 Q C 0.000 175.998 176.000 -0.004 0.000 1.003 4 Q CA 0.000 55.802 55.803 -0.001 0.000 1.022 4 Q CB 0.000 28.739 28.738 0.001 0.000 1.108 5 V N 3.254 123.167 119.914 -0.002 0.000 2.637 5 V HA 0.349 4.469 4.120 -0.001 0.000 0.296 5 V C -0.147 175.943 176.094 -0.006 0.000 1.046 5 V CA -0.459 61.839 62.300 -0.004 0.000 1.066 5 V CB 0.900 32.722 31.823 -0.002 0.000 0.968 5 V HN 0.405 nan 8.190 nan 0.000 0.483 6 L N 7.625 128.842 121.223 -0.010 0.000 2.360 6 L HA 0.541 4.880 4.340 -0.001 0.000 0.276 6 L C 0.509 177.371 176.870 -0.013 0.000 1.121 6 L CA 0.936 55.767 54.840 -0.014 0.000 0.845 6 L CB 0.896 42.944 42.059 -0.018 0.000 1.143 6 L HN 1.018 nan 8.230 nan 0.000 0.452 7 T N 1.762 116.309 114.554 -0.013 0.000 2.950 7 T HA 0.687 5.037 4.350 -0.001 0.000 0.288 7 T C 1.052 175.738 174.700 -0.023 0.000 1.035 7 T CA -0.307 61.786 62.100 -0.011 0.000 1.028 7 T CB 1.506 70.374 68.868 -0.001 0.000 1.109 7 T HN 0.676 nan 8.240 nan 0.000 0.514 8 A N 0.880 123.685 122.820 -0.024 0.000 1.933 8 A HA -0.038 4.282 4.320 -0.001 0.000 0.218 8 A C 2.268 179.811 177.584 -0.069 0.000 1.175 8 A CA 1.867 53.878 52.037 -0.044 0.000 0.628 8 A CB -0.895 18.084 19.000 -0.035 0.000 0.814 8 A HN 0.975 nan 8.150 nan 0.000 0.444 9 K N -0.370 120.010 120.400 -0.034 0.000 2.063 9 K HA -0.241 4.079 4.320 -0.001 0.000 0.208 9 K C 2.003 178.582 176.600 -0.035 0.000 1.048 9 K CA 1.837 58.114 56.287 -0.018 0.000 0.928 9 K CB -0.117 32.424 32.500 0.069 0.000 0.713 9 K HN 0.389 nan 8.250 nan 0.000 0.442 10 E N 1.015 121.205 120.200 -0.017 0.000 2.106 10 E HA -0.124 4.226 4.350 -0.001 0.000 0.192 10 E C 1.736 178.312 176.600 -0.041 0.000 0.984 10 E CA 1.286 57.678 56.400 -0.013 0.000 0.806 10 E CB -0.149 29.545 29.700 -0.010 0.000 0.750 10 E HN 0.436 nan 8.360 nan 0.000 0.458 11 I N 0.337 120.869 120.570 -0.064 0.000 2.252 11 I HA -0.253 3.916 4.170 -0.001 0.000 0.245 11 I C 2.214 178.266 176.117 -0.108 0.000 1.102 11 I CA 1.194 62.449 61.300 -0.075 0.000 1.385 11 I CB -0.222 37.734 38.000 -0.074 0.000 1.064 11 I HN 0.061 nan 8.210 nan 0.000 0.414 12 K N 0.353 120.635 120.400 -0.198 0.000 2.147 12 K HA -0.182 4.138 4.320 -0.001 0.000 0.205 12 K C 2.268 178.749 176.600 -0.200 0.000 1.049 12 K CA 1.041 57.118 56.287 -0.349 0.000 0.936 12 K CB -0.178 31.787 32.500 -0.893 0.000 0.722 12 K HN 0.220 nan 8.250 nan 0.000 0.446 13 R N 0.891 121.349 120.500 -0.071 0.000 2.075 13 R HA -0.124 4.215 4.340 -0.001 0.000 0.232 13 R C 2.194 178.526 176.300 0.053 0.000 1.126 13 R CA 1.256 57.404 56.100 0.080 0.000 0.963 13 R CB 0.129 30.483 30.300 0.090 0.000 0.858 13 R HN 0.142 nan 8.270 nan 0.000 0.435 14 Q N 0.504 120.314 119.800 0.017 0.000 2.119 14 Q HA -0.168 4.171 4.340 -0.001 0.000 0.201 14 Q C 1.846 177.885 176.000 0.065 0.000 0.972 14 Q CA 1.469 57.292 55.803 0.033 0.000 0.847 14 Q CB -0.064 28.673 28.738 -0.002 0.000 0.903 14 Q HN 0.526 nan 8.270 nan 0.000 0.433 15 E N 0.652 120.868 120.200 0.027 0.000 2.051 15 E HA -0.155 4.194 4.350 -0.001 0.000 0.192 15 E C 1.941 178.607 176.600 0.109 0.000 0.991 15 E CA 1.045 57.477 56.400 0.055 0.000 0.799 15 E CB -0.092 29.607 29.700 -0.002 0.000 0.748 15 E HN 0.327 nan 8.360 nan 0.000 0.449 16 A N 1.084 123.960 122.820 0.094 0.000 1.933 16 A HA -0.171 4.148 4.320 -0.001 0.000 0.218 16 A C 2.145 179.788 177.584 0.099 0.000 1.175 16 A CA 1.089 53.192 52.037 0.111 0.000 0.628 16 A CB -0.523 18.570 19.000 0.155 0.000 0.814 16 A HN 0.145 nan 8.150 nan 0.000 0.444 17 I N -2.342 118.289 120.570 0.102 0.000 2.286 17 I HA -0.176 3.994 4.170 -0.001 0.000 0.245 17 I C 2.291 178.450 176.117 0.070 0.000 1.104 17 I CA 1.183 62.529 61.300 0.076 0.000 1.397 17 I CB -0.267 37.778 38.000 0.074 0.000 1.072 17 I HN 0.395 nan 8.210 nan 0.000 0.417 18 F N 1.890 121.837 119.950 -0.004 0.000 2.134 18 F HA -0.206 4.320 4.527 -0.000 0.000 0.299 18 F C 2.398 178.193 175.800 -0.008 0.000 1.097 18 F CA 1.723 59.717 58.000 -0.010 0.000 1.264 18 F CB -0.153 38.840 39.000 -0.013 0.000 1.001 18 F HN 0.019 nan 8.300 nan 0.000 0.479 19 E N -0.092 120.176 120.200 0.113 0.000 2.077 19 E HA -0.256 4.094 4.350 -0.001 0.000 0.193 19 E C 2.072 178.650 176.600 -0.035 0.000 0.989 19 E CA 1.360 57.787 56.400 0.045 0.000 0.800 19 E CB -0.431 29.314 29.700 0.075 0.000 0.746 19 E HN 0.353 nan 8.360 nan 0.000 0.452 20 L N 1.079 122.288 121.223 -0.024 0.000 1.990 20 L HA -0.241 4.099 4.340 -0.001 0.000 0.213 20 L C 2.372 179.187 176.870 -0.093 0.000 1.072 20 L CA 2.449 57.272 54.840 -0.028 0.000 0.755 20 L CB -0.784 41.270 42.059 -0.008 0.000 0.889 20 L HN 0.140 nan 8.230 nan 0.000 0.432 21 S N -1.613 113.981 115.700 -0.177 0.000 2.402 21 S HA -0.217 4.253 4.470 -0.001 0.000 0.229 21 S C 1.876 176.331 174.600 -0.242 0.000 1.021 21 S CA 1.061 59.123 58.200 -0.230 0.000 0.974 21 S CB -0.639 62.375 63.200 -0.310 0.000 0.800 21 S HN 0.696 nan 8.310 nan 0.000 0.484 22 Q N 0.760 120.386 119.800 -0.289 0.000 2.170 22 Q HA 0.003 4.342 4.340 -0.001 0.000 0.203 22 Q C 2.358 178.289 176.000 -0.114 0.000 0.976 22 Q CA 1.231 56.911 55.803 -0.205 0.000 0.858 22 Q CB -0.666 27.988 28.738 -0.142 0.000 0.907 22 Q HN 0.786 nan 8.270 nan 0.000 0.433 23 G N 0.789 109.531 108.800 -0.096 0.000 2.421 23 G HA2 -0.215 3.745 3.960 -0.001 0.000 0.217 23 G HA3 -0.215 3.745 3.960 -0.001 0.000 0.217 23 G C 1.267 176.116 174.900 -0.085 0.000 1.143 23 G CA 0.328 45.380 45.100 -0.080 0.000 0.784 23 G HN 0.166 nan 8.290 nan 0.000 0.541 24 E N 0.586 120.743 120.200 -0.072 0.000 2.047 24 E HA -0.112 4.238 4.350 -0.001 0.000 0.191 24 E C 2.215 178.782 176.600 -0.054 0.000 0.987 24 E CA 1.016 57.390 56.400 -0.043 0.000 0.799 24 E CB -0.350 29.328 29.700 -0.037 0.000 0.752 24 E HN 0.683 nan 8.360 nan 0.000 0.449 25 E N 0.837 120.994 120.200 -0.072 0.000 2.058 25 E HA -0.209 4.141 4.350 -0.001 0.000 0.194 25 E C 1.466 178.036 176.600 -0.050 0.000 0.997 25 E CA 1.489 57.853 56.400 -0.060 0.000 0.801 25 E CB 0.112 29.765 29.700 -0.079 0.000 0.746 25 E HN 0.066 nan 8.360 nan 0.000 0.450 26 D N 0.638 121.004 120.400 -0.057 0.000 2.117 26 D HA -0.184 4.456 4.640 -0.001 0.000 0.197 26 D C 2.068 178.337 176.300 -0.050 0.000 0.987 26 D CA 0.853 54.824 54.000 -0.047 0.000 0.829 26 D CB -0.344 40.428 40.800 -0.046 0.000 0.961 26 D HN 0.262 nan 8.370 nan 0.000 0.460 27 L N 0.348 121.523 121.223 -0.079 0.000 2.017 27 L HA -0.135 4.205 4.340 -0.001 0.000 0.208 27 L C 2.252 179.082 176.870 -0.066 0.000 1.073 27 L CA 1.101 55.878 54.840 -0.104 0.000 0.745 27 L CB -0.161 41.758 42.059 -0.233 0.000 0.894 27 L HN -0.037 nan 8.230 nan 0.000 0.432 28 I N 0.094 120.636 120.570 -0.046 0.000 2.179 28 I HA -0.328 3.842 4.170 -0.001 0.000 0.242 28 I C 2.605 178.718 176.117 -0.006 0.000 1.088 28 I CA 1.850 63.149 61.300 -0.001 0.000 1.357 28 I CB -0.458 37.554 38.000 0.019 0.000 1.051 28 I HN 0.451 nan 8.210 nan 0.000 0.409 29 E N 1.106 121.295 120.200 -0.018 0.000 2.077 29 E HA -0.275 4.074 4.350 -0.001 0.000 0.193 29 E C 1.564 178.150 176.600 -0.023 0.000 0.989 29 E CA 1.766 58.153 56.400 -0.022 0.000 0.800 29 E CB 0.038 29.722 29.700 -0.027 0.000 0.746 29 E HN 0.418 nan 8.360 nan 0.000 0.452 30 D N 0.473 120.865 120.400 -0.013 0.000 2.149 30 D HA -0.088 4.552 4.640 -0.001 0.000 0.201 30 D C 2.117 178.435 176.300 0.031 0.000 0.972 30 D CA 0.683 54.685 54.000 0.003 0.000 0.835 30 D CB -0.115 40.700 40.800 0.025 0.000 0.966 30 D HN 0.271 nan 8.370 nan 0.000 0.476 31 L N 0.417 121.668 121.223 0.045 0.000 2.093 31 L HA -0.100 4.240 4.340 -0.001 0.000 0.208 31 L C 2.276 179.175 176.870 0.049 0.000 1.085 31 L CA 0.974 55.866 54.840 0.086 0.000 0.755 31 L CB -0.190 41.911 42.059 0.070 0.000 0.904 31 L HN -0.032 nan 8.230 nan 0.000 0.435 32 K N -0.133 120.272 120.400 0.009 0.000 2.097 32 K HA -0.179 4.141 4.320 -0.001 0.000 0.205 32 K C 2.003 178.570 176.600 -0.054 0.000 1.050 32 K CA 0.957 57.234 56.287 -0.017 0.000 0.938 32 K CB -0.143 32.344 32.500 -0.021 0.000 0.718 32 K HN 0.064 nan 8.250 nan 0.000 0.442 33 L N 1.107 122.286 121.223 -0.073 0.000 2.083 33 L HA -0.107 4.233 4.340 -0.001 0.000 0.209 33 L C 2.132 178.866 176.870 -0.227 0.000 1.083 33 L CA 1.675 56.429 54.840 -0.143 0.000 0.752 33 L CB -0.648 41.326 42.059 -0.141 0.000 0.899 33 L HN 0.102 nan 8.230 nan 0.000 0.433 34 A N -0.413 122.310 122.820 -0.161 0.000 1.883 34 A HA -0.299 4.021 4.320 -0.001 0.000 0.217 34 A C 2.489 180.010 177.584 -0.104 0.000 1.186 34 A CA 2.183 54.099 52.037 -0.201 0.000 0.624 34 A CB -0.685 18.261 19.000 -0.091 0.000 0.822 34 A HN 0.509 nan 8.150 nan 0.000 0.444 35 K N -0.774 119.602 120.400 -0.040 0.000 2.057 35 K HA -0.149 4.171 4.320 -0.001 0.000 0.206 35 K C 1.916 178.428 176.600 -0.148 0.000 1.050 35 K CA 1.375 57.595 56.287 -0.112 0.000 0.935 35 K CB -0.064 32.380 32.500 -0.093 0.000 0.715 35 K HN 0.224 nan 8.250 nan 0.000 0.439 36 K N -0.102 120.212 120.400 -0.143 0.000 2.062 36 K HA -0.024 4.295 4.320 -0.001 0.000 0.205 36 K C 1.972 178.465 176.600 -0.178 0.000 1.051 36 K CA 1.230 57.436 56.287 -0.136 0.000 0.941 36 K CB -0.017 32.412 32.500 -0.117 0.000 0.719 36 K HN 0.203 nan 8.250 nan 0.000 0.440 37 A N -0.650 121.994 122.820 -0.293 0.000 2.030 37 A HA 0.047 4.366 4.320 -0.001 0.000 0.215 37 A C 1.621 179.005 177.584 -0.332 0.000 1.164 37 A CA 0.574 52.384 52.037 -0.378 0.000 0.697 37 A CB -0.118 18.527 19.000 -0.591 0.000 0.827 37 A HN 0.262 nan 8.150 nan 0.000 0.457 38 Y N -3.264 116.921 120.300 -0.192 0.000 2.583 38 Y HA 0.058 4.608 4.550 -0.001 0.000 0.270 38 Y C 2.549 178.226 175.900 -0.373 0.000 1.113 38 Y CA 0.211 58.189 58.100 -0.204 0.000 1.307 38 Y CB -0.322 38.063 38.460 -0.125 0.000 1.369 38 Y HN 0.390 nan 8.280 nan 0.000 0.506 39 H N 1.303 119.951 119.070 -0.705 0.000 2.256 39 H HA -0.173 4.383 4.556 -0.001 0.000 0.299 39 H C 1.160 176.256 175.328 -0.385 0.000 1.071 39 H CA 2.369 57.857 56.048 -0.934 0.000 1.280 39 H CB -0.303 28.708 29.762 -1.251 0.000 1.370 39 H HN 0.303 nan 8.280 nan 0.000 0.490 40 D N 0.808 121.190 120.400 -0.030 0.000 2.116 40 D HA -0.076 4.564 4.640 -0.001 0.000 0.193 40 D C -1.226 175.024 176.300 -0.083 0.000 0.998 40 D CA 0.703 54.699 54.000 -0.008 0.000 0.836 40 D CB -1.557 39.238 40.800 -0.007 0.000 0.951 40 D HN 0.428 nan 8.370 nan 0.000 0.449 44 K N 0.725 121.088 120.400 -0.062 0.000 2.209 44 K HA 0.050 4.370 4.320 -0.001 0.000 0.204 44 K C 1.322 177.908 176.600 -0.025 0.000 1.048 44 K CA 1.529 57.796 56.287 -0.034 0.000 0.940 44 K CB 0.076 32.560 32.500 -0.027 0.000 0.729 44 K HN 0.372 nan 8.250 nan 0.000 0.451 45 L N 0.337 121.544 121.223 -0.027 0.000 2.769 45 L HA 0.130 4.470 4.340 -0.001 0.000 0.240 45 L C -0.065 176.796 176.870 -0.014 0.000 1.163 45 L CA -0.231 54.600 54.840 -0.015 0.000 0.962 45 L CB 0.347 42.402 42.059 -0.006 0.000 1.258 45 L HN -0.018 nan 8.230 nan 0.000 0.513 46 S N 0.625 116.311 115.700 -0.024 0.000 3.521 46 S HA -0.189 4.281 4.470 -0.001 0.000 0.362 46 S C 0.737 175.331 174.600 -0.011 0.000 1.044 46 S CA 0.443 58.632 58.200 -0.019 0.000 1.091 46 S CB -1.893 61.303 63.200 -0.008 0.000 0.908 46 S HN 0.346 nan 8.310 nan 0.000 0.473 50 E N 0.189 120.407 120.200 0.030 0.000 2.110 50 E HA -0.183 4.167 4.350 -0.001 0.000 0.193 50 E C 1.789 178.434 176.600 0.075 0.000 0.988 50 E CA 1.561 57.985 56.400 0.040 0.000 0.804 50 E CB -0.103 29.621 29.700 0.040 0.000 0.745 50 E HN 0.577 nan 8.360 nan 0.000 0.458 51 Q N 1.045 120.886 119.800 0.068 0.000 2.002 51 Q HA -0.190 4.149 4.340 -0.001 0.000 0.204 51 Q C 1.933 177.995 176.000 0.103 0.000 0.988 51 Q CA 1.614 57.464 55.803 0.078 0.000 0.843 51 Q CB -0.241 28.534 28.738 0.061 0.000 0.908 51 Q HN 0.300 nan 8.270 nan 0.000 0.420 52 E N 0.111 120.372 120.200 0.101 0.000 2.130 52 E HA -0.186 4.164 4.350 -0.001 0.000 0.196 52 E C 1.948 178.657 176.600 0.182 0.000 0.998 52 E CA 1.051 57.526 56.400 0.125 0.000 0.806 52 E CB -0.215 29.555 29.700 0.116 0.000 0.738 52 E HN 0.286 nan 8.360 nan 0.000 0.459 53 L N 0.956 122.294 121.223 0.192 0.000 2.109 53 L HA -0.117 4.223 4.340 -0.001 0.000 0.207 53 L C 2.049 179.195 176.870 0.460 0.000 1.086 53 L CA 0.512 55.544 54.840 0.319 0.000 0.760 53 L CB -0.323 41.745 42.059 0.016 0.000 0.910 53 L HN 0.127 nan 8.230 nan 0.000 0.437 54 N N -0.048 118.833 118.700 0.302 0.000 2.188 54 N HA -0.226 4.514 4.740 -0.001 0.000 0.184 54 N C 1.776 177.425 175.510 0.230 0.000 1.018 54 N CA 1.039 54.257 53.050 0.280 0.000 0.858 54 N CB -0.120 38.475 38.487 0.180 0.000 0.989 54 N HN 0.421 nan 8.380 nan 0.000 0.426 55 Q N 0.093 120.001 119.800 0.181 0.000 2.436 55 Q HA 0.088 4.428 4.340 -0.001 0.000 0.209 55 Q C 1.569 177.622 176.000 0.088 0.000 0.965 55 Q CA 0.463 56.335 55.803 0.114 0.000 0.910 55 Q CB 0.260 29.048 28.738 0.084 0.000 0.980 55 Q HN 0.393 nan 8.270 nan 0.000 0.491 56 I N -1.515 119.141 120.570 0.143 0.000 3.039 56 I HA -0.045 4.124 4.170 -0.001 0.000 0.270 56 I C 0.600 176.634 176.117 -0.139 0.000 1.150 56 I CA 0.344 61.608 61.300 -0.060 0.000 1.448 56 I CB 0.338 38.242 38.000 -0.160 0.000 1.197 56 I HN 0.094 nan 8.210 nan 0.000 0.450 57 F N 0.094 120.215 119.950 0.286 0.000 2.706 57 F HA 0.354 4.880 4.527 -0.001 0.000 0.308 57 F C 2.221 178.099 175.800 0.130 0.000 1.095 57 F CA 0.053 58.208 58.000 0.258 0.000 1.244 57 F CB -0.882 38.268 39.000 0.250 0.000 1.063 57 F HN -0.117 nan 8.300 nan 0.000 0.582 58 G N 0.433 109.411 108.800 0.296 0.000 2.476 58 G HA2 -0.244 3.716 3.960 -0.001 0.000 0.218 58 G HA3 -0.244 3.716 3.960 -0.001 0.000 0.218 58 G C 1.636 176.616 174.900 0.134 0.000 1.164 58 G CA 1.874 47.080 45.100 0.176 0.000 0.768 58 G HN 0.309 nan 8.290 nan 0.000 0.560 59 T N 1.242 115.893 114.554 0.161 0.000 2.942 59 T HA 0.104 4.454 4.350 -0.001 0.000 0.265 59 T C 2.403 177.147 174.700 0.073 0.000 1.062 59 T CA 0.358 62.551 62.100 0.155 0.000 1.139 59 T CB -0.099 68.944 68.868 0.292 0.000 0.883 59 T HN 0.141 nan 8.240 nan 0.000 0.468 60 L N 1.280 122.560 121.223 0.094 0.000 2.081 60 L HA -0.171 4.168 4.340 -0.001 0.000 0.212 60 L C 2.292 179.153 176.870 -0.014 0.000 1.080 60 L CA 1.254 56.078 54.840 -0.026 0.000 0.754 60 L CB -0.587 41.551 42.059 0.132 0.000 0.893 60 L HN 0.220 nan 8.230 nan 0.000 0.433 61 D N -0.711 119.710 120.400 0.034 0.000 2.350 61 D HA -0.105 4.534 4.640 -0.001 0.000 0.216 61 D C 2.207 178.512 176.300 0.008 0.000 0.968 61 D CA 1.409 55.420 54.000 0.019 0.000 0.894 61 D CB 0.205 41.011 40.800 0.010 0.000 0.909 61 D HN 0.415 nan 8.370 nan 0.000 0.520 62 S N -0.574 115.121 115.700 -0.008 0.000 2.478 62 S HA 0.052 4.522 4.470 -0.001 0.000 0.222 62 S C 2.044 176.628 174.600 -0.026 0.000 1.008 62 S CA -0.039 58.154 58.200 -0.011 0.000 0.928 62 S CB -0.151 63.044 63.200 -0.008 0.000 0.781 62 S HN 0.189 nan 8.310 nan 0.000 0.518 63 L N 0.613 121.796 121.223 -0.066 0.000 2.307 63 L HA 0.242 4.581 4.340 -0.001 0.000 0.211 63 L C 2.332 179.287 176.870 0.141 0.000 1.099 63 L CA 0.448 55.270 54.840 -0.028 0.000 0.816 63 L CB -0.573 41.363 42.059 -0.204 0.000 0.952 63 L HN 0.252 nan 8.230 nan 0.000 0.455 64 I N 0.816 121.449 120.570 0.105 0.000 2.151 64 I HA -0.231 3.938 4.170 -0.001 0.000 0.243 64 I C -0.308 175.899 176.117 0.149 0.000 1.080 64 I CA 1.672 63.057 61.300 0.143 0.000 1.339 64 I CB -1.434 36.611 38.000 0.075 0.000 1.039 64 I HN 0.215 nan 8.210 nan 0.000 0.409 65 P HA -0.143 nan 4.420 nan 0.000 0.218 65 P C 1.844 179.215 177.300 0.119 0.000 1.149 65 P CA 1.311 64.464 63.100 0.087 0.000 0.817 65 P CB -0.034 31.698 31.700 0.054 0.000 0.785 66 L N -1.515 119.778 121.223 0.116 0.000 2.046 66 L HA -0.208 4.132 4.340 -0.001 0.000 0.208 66 L C 2.600 179.628 176.870 0.264 0.000 1.077 66 L CA 1.575 56.502 54.840 0.146 0.000 0.747 66 L CB -1.321 40.737 42.059 -0.002 0.000 0.896 66 L HN 0.185 nan 8.230 nan 0.000 0.432 67 H N 0.151 119.419 119.070 0.329 0.000 2.395 67 H HA -0.061 4.495 4.556 -0.001 0.000 0.299 67 H C 2.125 177.489 175.328 0.061 0.000 1.070 67 H CA 1.107 57.275 56.048 0.201 0.000 1.356 67 H CB 0.106 29.975 29.762 0.178 0.000 1.401 67 H HN 0.472 nan 8.280 nan 0.000 0.524 68 E N 0.639 120.939 120.200 0.166 0.000 2.110 68 E HA -0.182 4.168 4.350 -0.001 0.000 0.193 68 E C 2.148 178.774 176.600 0.043 0.000 0.988 68 E CA 0.936 57.384 56.400 0.079 0.000 0.804 68 E CB 0.157 29.898 29.700 0.069 0.000 0.745 68 E HN 0.311 nan 8.360 nan 0.000 0.458 69 E N 1.071 121.322 120.200 0.084 0.000 2.072 69 E HA -0.184 4.165 4.350 -0.001 0.000 0.191 69 E C 1.913 178.489 176.600 -0.040 0.000 0.985 69 E CA 0.642 57.087 56.400 0.076 0.000 0.801 69 E CB -0.169 29.642 29.700 0.186 0.000 0.750 69 E HN 0.156 nan 8.360 nan 0.000 0.452 70 L N 0.041 121.135 121.223 -0.215 0.000 2.027 70 L HA -0.051 4.289 4.340 -0.001 0.000 0.206 70 L C 2.219 178.895 176.870 -0.325 0.000 1.074 70 L CA 1.632 56.105 54.840 -0.613 0.000 0.745 70 L CB -0.946 40.299 42.059 -1.356 0.000 0.898 70 L HN 0.361 nan 8.230 nan 0.000 0.433 71 L N -0.803 120.299 121.223 -0.202 0.000 2.012 71 L HA -0.217 4.123 4.340 -0.001 0.000 0.210 71 L C 2.737 179.544 176.870 -0.105 0.000 1.073 71 L CA 2.218 56.975 54.840 -0.138 0.000 0.748 71 L CB -1.140 40.870 42.059 -0.081 0.000 0.891 71 L HN 0.508 nan 8.230 nan 0.000 0.431 72 S N -1.327 114.330 115.700 -0.071 0.000 2.370 72 S HA -0.269 4.201 4.470 -0.001 0.000 0.226 72 S C 1.973 176.542 174.600 -0.051 0.000 1.033 72 S CA 1.740 59.912 58.200 -0.045 0.000 1.011 72 S CB -0.242 62.946 63.200 -0.020 0.000 0.852 72 S HN 0.686 nan 8.310 nan 0.000 0.457 73 Q N 0.038 119.797 119.800 -0.069 0.000 2.079 73 Q HA 0.016 4.355 4.340 -0.001 0.000 0.200 73 Q C 2.314 178.273 176.000 -0.069 0.000 0.974 73 Q CA 1.446 57.212 55.803 -0.060 0.000 0.840 73 Q CB -0.254 28.445 28.738 -0.066 0.000 0.898 73 Q HN 0.529 nan 8.270 nan 0.000 0.430 74 L N 0.175 121.335 121.223 -0.105 0.000 2.141 74 L HA -0.170 4.170 4.340 -0.001 0.000 0.209 74 L C 2.637 179.468 176.870 -0.065 0.000 1.094 74 L CA 1.039 55.823 54.840 -0.094 0.000 0.763 74 L CB -0.357 41.620 42.059 -0.135 0.000 0.908 74 L HN 0.182 nan 8.230 nan 0.000 0.437 75 R N 0.513 120.973 120.500 -0.066 0.000 2.066 75 R HA -0.213 4.126 4.340 -0.001 0.000 0.232 75 R C 1.960 178.249 176.300 -0.019 0.000 1.131 75 R CA 2.047 58.122 56.100 -0.042 0.000 0.955 75 R CB -0.237 30.038 30.300 -0.043 0.000 0.851 75 R HN 0.287 nan 8.270 nan 0.000 0.432 76 D N -0.330 120.057 120.400 -0.021 0.000 2.178 76 D HA -0.151 4.489 4.640 -0.001 0.000 0.201 76 D C 1.687 177.986 176.300 -0.002 0.000 0.980 76 D CA 0.939 54.934 54.000 -0.009 0.000 0.842 76 D CB 0.106 40.901 40.800 -0.010 0.000 0.948 76 D HN 0.146 nan 8.370 nan 0.000 0.472 77 V N -0.027 119.884 119.914 -0.004 0.000 3.306 77 V HA 0.101 4.221 4.120 -0.001 0.000 0.264 77 V C 0.630 176.730 176.094 0.010 0.000 1.149 77 V CA 0.293 62.597 62.300 0.006 0.000 1.143 77 V CB -0.505 31.323 31.823 0.009 0.000 0.767 77 V HN 0.107 nan 8.190 nan 0.000 0.476 78 R N 1.261 121.767 120.500 0.010 0.000 2.623 78 R HA 0.142 4.481 4.340 -0.001 0.000 0.271 78 R C 0.300 176.609 176.300 0.016 0.000 1.043 78 R CA 0.208 56.321 56.100 0.020 0.000 1.083 78 R CB 0.437 30.760 30.300 0.038 0.000 0.974 78 R HN 0.412 nan 8.270 nan 0.000 0.436 79 K N 3.156 123.563 120.400 0.012 0.000 2.120 79 K HA 0.071 4.391 4.320 -0.001 0.000 0.245 79 K C -1.555 175.051 176.600 0.010 0.000 1.024 79 K CA -1.399 54.892 56.287 0.007 0.000 0.906 79 K CB 0.314 32.813 32.500 -0.002 0.000 1.051 79 K HN 0.280 nan 8.250 nan 0.000 0.491 80 P HA -0.191 nan 4.420 nan 0.000 0.218 80 P C 0.164 177.466 177.300 0.004 0.000 1.146 80 P CA 1.352 64.455 63.100 0.006 0.000 0.813 80 P CB 0.060 31.761 31.700 0.002 0.000 0.778 81 D N -2.229 118.171 120.400 -0.000 0.000 2.328 81 D HA 0.091 4.730 4.640 -0.001 0.000 0.226 81 D C 1.411 177.708 176.300 -0.006 0.000 1.066 81 D CA 0.531 54.527 54.000 -0.007 0.000 0.861 81 D CB -0.849 39.942 40.800 -0.014 0.000 0.912 81 D HN 0.212 nan 8.370 nan 0.000 0.521 82 G N 0.053 108.861 108.800 0.013 0.000 2.199 82 G HA2 -0.291 3.669 3.960 -0.001 0.000 0.254 82 G HA3 -0.291 3.669 3.960 -0.001 0.000 0.254 82 G C 0.455 175.384 174.900 0.048 0.000 0.982 82 G CA 0.452 45.574 45.100 0.037 0.000 0.632 82 G HN 0.845 nan 8.290 nan 0.000 0.529 83 S N -0.455 115.256 115.700 0.018 0.000 2.652 83 S HA 0.747 5.217 4.470 -0.001 0.000 0.270 83 S C -0.100 174.511 174.600 0.017 0.000 1.243 83 S CA 0.537 58.747 58.200 0.016 0.000 0.999 83 S CB 2.133 65.327 63.200 -0.011 0.000 0.973 83 S HN 0.634 nan 8.310 nan 0.000 0.544 84 T N 0.987 115.547 114.554 0.010 0.000 2.848 84 T HA 0.364 4.714 4.350 -0.001 0.000 0.285 84 T C 0.673 175.336 174.700 -0.063 0.000 0.995 84 T CA -0.579 61.516 62.100 -0.008 0.000 0.970 84 T CB 1.865 70.743 68.868 0.018 0.000 0.976 84 T HN 0.846 nan 8.240 nan 0.000 0.441 85 E N 1.919 122.044 120.200 -0.126 0.000 2.021 85 E HA -0.002 4.348 4.350 -0.001 0.000 0.189 85 E C -0.352 175.956 176.600 -0.487 0.000 0.980 85 E CA 0.944 57.141 56.400 -0.339 0.000 0.803 85 E CB 0.279 29.733 29.700 -0.410 0.000 0.766 85 E HN 0.714 nan 8.360 nan 0.000 0.449 86 H N -1.541 117.548 119.070 0.032 0.000 2.679 86 H HA 0.218 4.773 4.556 -0.001 0.000 0.360 86 H C 0.037 175.380 175.328 0.024 0.000 1.105 86 H CA -0.446 55.626 56.048 0.041 0.000 1.196 86 H CB 2.204 31.998 29.762 0.053 0.000 1.636 86 H HN 0.007 nan 8.280 nan 0.000 0.531 87 V N -0.273 119.731 119.914 0.149 0.000 3.556 87 V HA 0.342 4.462 4.120 -0.001 0.000 0.287 87 V C 1.756 177.883 176.094 0.055 0.000 1.422 87 V CA 0.894 63.235 62.300 0.068 0.000 1.038 87 V CB 0.274 32.119 31.823 0.036 0.000 0.850 87 V HN 0.849 nan 8.190 nan 0.000 0.437 88 G N 1.783 110.647 108.800 0.106 0.000 2.480 88 G HA2 -0.126 3.834 3.960 -0.001 0.000 0.216 88 G HA3 -0.126 3.834 3.960 -0.001 0.000 0.216 88 G C -0.089 174.742 174.900 -0.115 0.000 1.200 88 G CA 1.622 46.773 45.100 0.085 0.000 0.782 88 G HN 0.560 nan 8.290 nan 0.000 0.554 89 P HA -0.075 nan 4.420 nan 0.000 0.216 89 P C 1.947 179.169 177.300 -0.131 0.000 1.153 89 P CA 0.841 63.752 63.100 -0.315 0.000 0.858 89 P CB -0.069 31.484 31.700 -0.245 0.000 0.789 90 I N -1.664 118.868 120.570 -0.064 0.000 2.179 90 I HA -0.239 3.931 4.170 -0.001 0.000 0.242 90 I C 2.259 178.385 176.117 0.015 0.000 1.088 90 I CA 1.378 62.663 61.300 -0.025 0.000 1.357 90 I CB -0.557 37.419 38.000 -0.040 0.000 1.051 90 I HN -0.081 nan 8.210 nan 0.000 0.409 91 L N -0.267 120.958 121.223 0.002 0.000 2.017 91 L HA -0.198 4.141 4.340 -0.001 0.000 0.208 91 L C 2.572 179.498 176.870 0.092 0.000 1.073 91 L CA 1.061 55.935 54.840 0.057 0.000 0.745 91 L CB -0.578 41.493 42.059 0.021 0.000 0.894 91 L HN 0.050 nan 8.230 nan 0.000 0.432 92 V N 0.166 120.090 119.914 0.017 0.000 2.332 92 V HA -0.246 3.874 4.120 -0.001 0.000 0.248 92 V C 2.516 178.611 176.094 0.003 0.000 1.055 92 V CA 2.079 64.379 62.300 -0.001 0.000 1.038 92 V CB -1.193 30.601 31.823 -0.048 0.000 0.651 92 V HN 0.603 nan 8.190 nan 0.000 0.450 93 G N -2.053 106.752 108.800 0.009 0.000 2.448 93 G HA2 -0.279 3.680 3.960 -0.001 0.000 0.218 93 G HA3 -0.279 3.680 3.960 -0.001 0.000 0.218 93 G C 1.347 176.287 174.900 0.067 0.000 1.135 93 G CA 0.486 45.597 45.100 0.019 0.000 0.784 93 G HN 0.667 nan 8.290 nan 0.000 0.543 94 W N 1.135 122.380 121.300 -0.092 0.000 2.523 94 W HA 0.201 4.861 4.660 -0.000 0.000 0.278 94 W C 2.090 178.539 176.519 -0.117 0.000 1.236 94 W CA 0.294 57.578 57.345 -0.101 0.000 1.306 94 W CB -0.111 29.280 29.460 -0.114 0.000 1.101 94 W HN 0.063 nan 8.180 nan 0.000 0.577 95 L N 1.326 122.477 121.223 -0.119 0.000 2.064 95 L HA -0.259 4.081 4.340 -0.001 0.000 0.216 95 L C -0.368 176.247 176.870 -0.424 0.000 1.077 95 L CA 1.741 56.376 54.840 -0.343 0.000 0.766 95 L CB -2.373 39.605 42.059 -0.135 0.000 0.890 95 L HN -0.031 nan 8.230 nan 0.000 0.435 96 P HA -0.167 nan 4.420 nan 0.000 0.219 96 P C 1.775 178.900 177.300 -0.291 0.000 1.146 96 P CA 1.420 64.382 63.100 -0.230 0.000 0.808 96 P CB -0.289 31.320 31.700 -0.150 0.000 0.779 97 C N -2.476 116.549 119.300 -0.457 0.000 2.472 97 C HA 0.065 4.525 4.460 -0.001 0.000 0.278 97 C C 2.266 177.022 174.990 -0.389 0.000 1.447 97 C CA -0.127 58.638 59.018 -0.421 0.000 1.773 97 C CB -2.120 25.311 27.740 -0.514 0.000 1.793 97 C HN 0.110 nan 8.230 nan 0.000 0.544 98 L N 2.662 123.589 121.223 -0.494 0.000 2.549 98 L HA -0.060 4.280 4.340 -0.001 0.000 0.229 98 L C 2.815 179.652 176.870 -0.056 0.000 1.158 98 L CA 1.241 55.904 54.840 -0.295 0.000 0.842 98 L CB -0.445 41.364 42.059 -0.417 0.000 0.952 98 L HN 0.674 nan 8.230 nan 0.000 0.452 99 S N -1.587 114.060 115.700 -0.088 0.000 2.419 99 S HA -0.182 4.288 4.470 -0.001 0.000 0.235 99 S C 2.005 176.629 174.600 0.040 0.000 1.019 99 S CA 1.399 59.586 58.200 -0.021 0.000 0.982 99 S CB -0.349 62.824 63.200 -0.045 0.000 0.789 99 S HN 0.380 nan 8.310 nan 0.000 0.490 100 S N 0.614 116.339 115.700 0.042 0.000 2.442 100 S HA 0.020 4.490 4.470 -0.001 0.000 0.236 100 S C 1.221 175.877 174.600 0.093 0.000 1.007 100 S CA 0.821 59.050 58.200 0.049 0.000 0.965 100 S CB -0.546 62.657 63.200 0.005 0.000 0.773 100 S HN 0.639 nan 8.310 nan 0.000 0.504 101 Y N 1.820 122.139 120.300 0.032 0.000 2.421 101 Y HA -0.086 4.463 4.550 -0.001 0.000 0.292 101 Y C 2.196 178.171 175.900 0.124 0.000 1.136 101 Y CA 0.563 58.733 58.100 0.118 0.000 1.255 101 Y CB -0.453 38.071 38.460 0.107 0.000 0.991 101 Y HN 0.230 nan 8.280 nan 0.000 0.552 102 D N -1.077 119.433 120.400 0.183 0.000 2.084 102 D HA -0.193 4.447 4.640 -0.001 0.000 0.194 102 D C 2.472 178.816 176.300 0.072 0.000 0.990 102 D CA 1.724 55.790 54.000 0.109 0.000 0.826 102 D CB -0.262 40.578 40.800 0.067 0.000 0.971 102 D HN 0.132 nan 8.370 nan 0.000 0.453 103 S N -1.733 114.005 115.700 0.065 0.000 2.359 103 S HA -0.238 4.231 4.470 -0.001 0.000 0.224 103 S C 2.029 176.653 174.600 0.040 0.000 1.035 103 S CA 1.300 59.525 58.200 0.042 0.000 1.018 103 S CB -0.792 62.433 63.200 0.042 0.000 0.876 103 S HN 0.463 nan 8.310 nan 0.000 0.448 104 Y N 1.554 121.810 120.300 -0.072 0.000 2.097 104 Y HA -0.175 4.375 4.550 -0.001 0.000 0.282 104 Y C 2.682 178.533 175.900 -0.080 0.000 1.152 104 Y CA 1.661 59.694 58.100 -0.111 0.000 1.136 104 Y CB -1.039 37.280 38.460 -0.236 0.000 0.975 104 Y HN 0.400 nan 8.280 nan 0.000 0.498 105 C N 0.308 119.552 119.300 -0.092 0.000 2.419 105 C HA -0.136 4.323 4.460 -0.001 0.000 0.283 105 C C 3.049 177.940 174.990 -0.164 0.000 1.373 105 C CA 1.360 60.286 59.018 -0.154 0.000 1.781 105 C CB -1.797 25.972 27.740 0.049 0.000 1.886 105 C HN 0.789 nan 8.230 nan 0.000 0.520 106 S N 2.691 118.324 115.700 -0.112 0.000 2.436 106 S HA -0.127 4.343 4.470 -0.001 0.000 0.228 106 S C 1.270 175.785 174.600 -0.142 0.000 1.014 106 S CA 1.490 59.635 58.200 -0.092 0.000 0.950 106 S CB -0.655 62.520 63.200 -0.041 0.000 0.784 106 S HN 0.788 nan 8.310 nan 0.000 0.504 107 N N 0.558 119.140 118.700 -0.197 0.000 2.280 107 N HA 0.120 4.860 4.740 -0.001 0.000 0.192 107 N C 1.375 176.709 175.510 -0.294 0.000 1.109 107 N CA 0.280 53.207 53.050 -0.205 0.000 0.855 107 N CB -0.390 38.009 38.487 -0.147 0.000 0.974 107 N HN 0.356 nan 8.380 nan 0.000 0.482 108 Q N 0.527 120.104 119.800 -0.372 0.000 2.084 108 Q HA -0.024 4.315 4.340 -0.001 0.000 0.202 108 Q C 1.810 177.634 176.000 -0.293 0.000 0.978 108 Q CA 1.168 56.740 55.803 -0.385 0.000 0.844 108 Q CB -0.534 27.972 28.738 -0.387 0.000 0.898 108 Q HN 0.298 nan 8.270 nan 0.000 0.426 109 V N 0.004 119.732 119.914 -0.310 0.000 2.343 109 V HA -0.259 3.860 4.120 -0.001 0.000 0.247 109 V C 1.948 177.654 176.094 -0.647 0.000 1.051 109 V CA 2.163 64.216 62.300 -0.412 0.000 1.036 109 V CB -0.787 30.748 31.823 -0.481 0.000 0.654 109 V HN 0.500 nan 8.190 nan 0.000 0.451 110 A N -0.243 122.175 122.820 -0.669 0.000 1.902 110 A HA -0.052 4.268 4.320 -0.001 0.000 0.217 110 A C 2.424 179.869 177.584 -0.232 0.000 1.181 110 A CA 2.211 53.920 52.037 -0.548 0.000 0.623 110 A CB -1.009 17.844 19.000 -0.246 0.000 0.818 110 A HN 0.846 nan 8.150 nan 0.000 0.443 111 A N -0.252 122.454 122.820 -0.191 0.000 1.898 111 A HA -0.135 4.185 4.320 -0.001 0.000 0.216 111 A C 2.118 179.667 177.584 -0.058 0.000 1.181 111 A CA 1.741 53.713 52.037 -0.108 0.000 0.620 111 A CB -0.393 18.512 19.000 -0.157 0.000 0.819 111 A HN 0.534 nan 8.150 nan 0.000 0.442 112 K N -0.317 120.034 120.400 -0.082 0.000 2.097 112 K HA -0.007 4.313 4.320 -0.001 0.000 0.205 112 K C 2.305 178.977 176.600 0.119 0.000 1.050 112 K CA 0.985 57.283 56.287 0.019 0.000 0.938 112 K CB -0.290 32.223 32.500 0.021 0.000 0.718 112 K HN 0.434 nan 8.250 nan 0.000 0.442 113 A N 1.534 124.405 122.820 0.085 0.000 1.902 113 A HA -0.162 4.158 4.320 -0.001 0.000 0.217 113 A C 2.119 179.859 177.584 0.259 0.000 1.181 113 A CA 1.215 53.400 52.037 0.248 0.000 0.623 113 A CB -0.529 18.611 19.000 0.233 0.000 0.818 113 A HN 0.258 nan 8.150 nan 0.000 0.443 114 L N -0.957 120.373 121.223 0.178 0.000 2.046 114 L HA -0.096 4.243 4.340 -0.001 0.000 0.208 114 L C 2.185 179.205 176.870 0.250 0.000 1.077 114 L CA 1.835 56.798 54.840 0.205 0.000 0.747 114 L CB -0.552 41.592 42.059 0.142 0.000 0.896 114 L HN 0.280 nan 8.230 nan 0.000 0.432 115 L N -0.171 121.186 121.223 0.225 0.000 2.083 115 L HA -0.206 4.134 4.340 -0.001 0.000 0.209 115 L C 2.073 179.151 176.870 0.346 0.000 1.083 115 L CA 1.773 56.804 54.840 0.319 0.000 0.752 115 L CB -1.086 41.146 42.059 0.289 0.000 0.899 115 L HN 0.351 nan 8.230 nan 0.000 0.433 116 D N -1.957 118.600 120.400 0.262 0.000 2.144 116 D HA -0.224 4.415 4.640 -0.001 0.000 0.199 116 D C 2.037 178.448 176.300 0.185 0.000 0.984 116 D CA 1.325 55.437 54.000 0.187 0.000 0.834 116 D CB -0.036 40.915 40.800 0.252 0.000 0.955 116 D HN 0.512 nan 8.370 nan 0.000 0.465 117 H N 1.090 120.251 119.070 0.153 0.000 2.363 117 H HA 0.035 4.591 4.556 -0.000 0.000 0.301 117 H C 1.682 177.063 175.328 0.089 0.000 1.074 117 H CA 1.300 57.416 56.048 0.113 0.000 1.354 117 H CB 0.262 30.091 29.762 0.112 0.000 1.397 117 H HN -0.188 nan 8.280 nan 0.000 0.516 118 K N 1.053 121.494 120.400 0.069 0.000 2.209 118 K HA -0.117 4.202 4.320 -0.001 0.000 0.204 118 K C 1.747 178.398 176.600 0.084 0.000 1.048 118 K CA 1.303 57.624 56.287 0.056 0.000 0.940 118 K CB -0.154 32.482 32.500 0.228 0.000 0.729 118 K HN 0.653 nan 8.250 nan 0.000 0.451 119 K N 0.775 121.191 120.400 0.027 0.000 2.574 119 K HA -0.121 4.199 4.320 -0.001 0.000 0.193 119 K C 1.748 178.260 176.600 -0.146 0.000 1.035 119 K CA 0.906 57.085 56.287 -0.180 0.000 0.982 119 K CB 0.072 32.078 32.500 -0.823 0.000 0.795 119 K HN 0.117 nan 8.250 nan 0.000 0.491 120 Q N 1.331 121.027 119.800 -0.173 0.000 2.339 120 Q HA -0.049 4.291 4.340 -0.001 0.000 0.205 120 Q C -0.131 175.707 176.000 -0.271 0.000 0.925 120 Q CA 0.159 55.836 55.803 -0.209 0.000 0.898 120 Q CB 0.305 28.886 28.738 -0.262 0.000 1.013 120 Q HN 0.293 nan 8.270 nan 0.000 0.504 121 D N 0.018 120.275 120.400 -0.238 0.000 2.425 121 D HA -0.079 4.561 4.640 -0.001 0.000 0.247 121 D C 0.675 176.893 176.300 -0.136 0.000 1.147 121 D CA 0.267 54.135 54.000 -0.220 0.000 0.879 121 D CB 0.792 41.516 40.800 -0.127 0.000 1.179 121 D HN 0.235 nan 8.370 nan 0.000 0.456 122 H N 3.942 122.983 119.070 -0.048 0.000 2.395 122 H HA -0.034 4.521 4.556 -0.000 0.000 0.299 122 H C 1.835 177.123 175.328 -0.066 0.000 1.070 122 H CA 0.811 56.831 56.048 -0.046 0.000 1.356 122 H CB 0.035 29.783 29.762 -0.023 0.000 1.401 122 H HN 0.508 nan 8.280 nan 0.000 0.524 123 R N 1.392 121.929 120.500 0.063 0.000 2.103 123 R HA -0.136 4.203 4.340 -0.001 0.000 0.242 123 R C 2.271 178.536 176.300 -0.058 0.000 1.142 123 R CA 1.955 58.060 56.100 0.008 0.000 0.960 123 R CB -0.133 30.170 30.300 0.005 0.000 0.858 123 R HN 0.290 nan 8.270 nan 0.000 0.439 124 V N -0.558 119.297 119.914 -0.098 0.000 2.302 124 V HA -0.212 3.907 4.120 -0.001 0.000 0.243 124 V C 2.331 178.089 176.094 -0.559 0.000 1.036 124 V CA 1.591 63.757 62.300 -0.224 0.000 1.020 124 V CB -1.216 30.533 31.823 -0.124 0.000 0.657 124 V HN 0.493 nan 8.190 nan 0.000 0.453 125 Q N 0.738 120.302 119.800 -0.393 0.000 2.248 125 Q HA -0.211 4.128 4.340 -0.001 0.000 0.208 125 Q C 0.679 176.485 176.000 -0.323 0.000 0.984 125 Q CA 1.915 57.448 55.803 -0.450 0.000 0.875 125 Q CB -0.877 27.838 28.738 -0.037 0.000 0.910 125 Q HN 0.616 nan 8.270 nan 0.000 0.433 126 D N 1.350 121.653 120.400 -0.162 0.000 2.982 126 D HA 0.124 4.764 4.640 -0.001 0.000 0.238 126 D C -0.355 175.940 176.300 -0.008 0.000 1.168 126 D CA -0.014 53.969 54.000 -0.030 0.000 0.947 126 D CB -0.724 40.074 40.800 -0.003 0.000 1.147 126 D HN 0.126 nan 8.370 nan 0.000 0.450 142 L N 3.614 124.548 121.223 -0.481 0.000 2.197 142 L HA 0.033 4.373 4.340 -0.001 0.000 0.215 142 L C 1.056 177.774 176.870 -0.252 0.000 1.095 142 L CA 1.892 56.265 54.840 -0.779 0.000 0.764 142 L CB -0.324 40.825 42.059 -1.518 0.000 0.897 142 L HN 0.666 nan 8.230 nan 0.000 0.436 143 W N -0.581 120.800 121.300 0.135 0.000 2.905 143 W HA 0.055 4.714 4.660 -0.001 0.000 0.251 143 W C 1.629 178.182 176.519 0.058 0.000 1.305 143 W CA 0.351 57.759 57.345 0.105 0.000 1.465 143 W CB -0.382 29.133 29.460 0.093 0.000 1.122 143 W HN 0.535 nan 8.180 nan 0.000 0.659 144 N N -0.625 118.221 118.700 0.243 0.000 2.082 144 N HA -0.049 4.690 4.740 -0.001 0.000 0.228 144 N C 0.952 176.500 175.510 0.063 0.000 1.341 144 N CA -0.222 52.902 53.050 0.123 0.000 0.873 144 N CB -1.342 37.231 38.487 0.144 0.000 1.137 144 N HN 0.144 nan 8.380 nan 0.000 0.505 145 F N 0.488 120.473 119.950 0.059 0.000 2.333 145 F HA 0.241 4.768 4.527 -0.001 0.000 0.300 145 F C 1.254 177.092 175.800 0.064 0.000 1.083 145 F CA 0.468 58.510 58.000 0.070 0.000 1.395 145 F CB -0.299 38.771 39.000 0.116 0.000 1.056 145 F HN -0.035 nan 8.300 nan 0.000 0.529 146 L N 0.617 121.247 121.223 -0.989 0.000 2.275 146 L HA -0.131 4.208 4.340 -0.001 0.000 0.215 146 L C 1.546 178.307 176.870 -0.181 0.000 1.119 146 L CA 0.962 55.391 54.840 -0.685 0.000 0.790 146 L CB -0.706 40.949 42.059 -0.672 0.000 0.919 146 L HN 0.156 nan 8.230 nan 0.000 0.443 147 D N -0.106 120.228 120.400 -0.111 0.000 2.347 147 D HA -0.031 4.608 4.640 -0.001 0.000 0.213 147 D C 2.239 178.566 176.300 0.044 0.000 0.985 147 D CA 0.527 54.524 54.000 -0.004 0.000 0.879 147 D CB 0.286 41.089 40.800 0.005 0.000 0.919 147 D HN 0.316 nan 8.370 nan 0.000 0.526 148 I N 1.524 122.119 120.570 0.043 0.000 2.118 148 I HA -0.241 3.928 4.170 -0.001 0.000 0.241 148 I C -0.599 175.557 176.117 0.066 0.000 1.070 148 I CA 1.503 62.834 61.300 0.053 0.000 1.327 148 I CB -1.064 36.978 38.000 0.070 0.000 1.034 148 I HN 0.020 nan 8.210 nan 0.000 0.405 149 P HA -0.168 nan 4.420 nan 0.000 0.215 149 P C 1.583 179.108 177.300 0.375 0.000 1.157 149 P CA 1.347 64.572 63.100 0.209 0.000 0.863 149 P CB -0.182 31.500 31.700 -0.030 0.000 0.787 150 R N -0.189 120.502 120.500 0.318 0.000 2.081 150 R HA -0.086 4.254 4.340 -0.001 0.000 0.235 150 R C 2.128 178.514 176.300 0.142 0.000 1.131 150 R CA 1.820 58.084 56.100 0.273 0.000 0.960 150 R CB -0.622 29.792 30.300 0.191 0.000 0.856 150 R HN 0.094 nan 8.270 nan 0.000 0.436 151 S N 0.342 116.094 115.700 0.086 0.000 2.382 151 S HA -0.162 4.307 4.470 -0.001 0.000 0.228 151 S C 1.747 176.325 174.600 -0.037 0.000 1.027 151 S CA 1.479 59.693 58.200 0.022 0.000 0.991 151 S CB -0.247 62.959 63.200 0.010 0.000 0.823 151 S HN 0.314 nan 8.310 nan 0.000 0.469 152 R N 1.361 121.829 120.500 -0.052 0.000 2.066 152 R HA 0.038 4.378 4.340 -0.001 0.000 0.232 152 R C 2.140 178.235 176.300 -0.342 0.000 1.131 152 R CA 1.093 57.058 56.100 -0.225 0.000 0.955 152 R CB -0.939 29.234 30.300 -0.211 0.000 0.851 152 R HN 0.359 nan 8.270 nan 0.000 0.432 153 L N -0.017 121.144 121.223 -0.103 0.000 2.013 153 L HA -0.137 4.203 4.340 -0.001 0.000 0.212 153 L C 2.022 178.909 176.870 0.029 0.000 1.073 153 L CA 1.699 56.532 54.840 -0.012 0.000 0.753 153 L CB -0.543 41.509 42.059 -0.011 0.000 0.890 153 L HN 0.105 nan 8.230 nan 0.000 0.432 154 V N -0.466 119.455 119.914 0.012 0.000 2.594 154 V HA -0.283 3.836 4.120 -0.001 0.000 0.253 154 V C 2.533 178.629 176.094 0.002 0.000 1.069 154 V CA 1.999 64.313 62.300 0.023 0.000 1.082 154 V CB -0.652 31.185 31.823 0.024 0.000 0.680 154 V HN 0.484 nan 8.190 nan 0.000 0.469 155 K N -1.708 118.651 120.400 -0.068 0.000 2.426 155 K HA -0.044 4.275 4.320 -0.001 0.000 0.193 155 K C 1.906 178.480 176.600 -0.043 0.000 1.028 155 K CA 0.298 56.539 56.287 -0.077 0.000 1.047 155 K CB 0.003 32.424 32.500 -0.133 0.000 0.821 155 K HN 0.427 nan 8.250 nan 0.000 0.513 156 Y N 0.861 121.176 120.300 0.025 0.000 2.181 156 Y HA -0.120 4.430 4.550 -0.001 0.000 0.288 156 Y C -1.015 174.902 175.900 0.029 0.000 1.146 156 Y CA 0.799 58.919 58.100 0.034 0.000 1.164 156 Y CB -1.220 37.272 38.460 0.053 0.000 0.982 156 Y HN 0.182 nan 8.280 nan 0.000 0.515 157 P HA -0.216 nan 4.420 nan 0.000 0.215 157 P C 2.037 179.384 177.300 0.079 0.000 1.157 157 P CA 1.522 64.686 63.100 0.107 0.000 0.868 157 P CB -0.145 31.600 31.700 0.075 0.000 0.788 158 L N -1.224 120.036 121.223 0.062 0.000 2.017 158 L HA -0.178 4.161 4.340 -0.001 0.000 0.208 158 L C 2.163 179.063 176.870 0.050 0.000 1.073 158 L CA 1.689 56.553 54.840 0.041 0.000 0.745 158 L CB -0.692 41.381 42.059 0.024 0.000 0.894 158 L HN -0.091 nan 8.230 nan 0.000 0.432 159 L N -0.582 120.681 121.223 0.068 0.000 2.056 159 L HA -0.221 4.118 4.340 -0.001 0.000 0.207 159 L C 2.505 179.429 176.870 0.090 0.000 1.078 159 L CA 1.080 55.967 54.840 0.077 0.000 0.749 159 L CB -0.480 41.633 42.059 0.090 0.000 0.901 159 L HN 0.318 nan 8.230 nan 0.000 0.433 160 L N -0.666 120.623 121.223 0.110 0.000 2.156 160 L HA -0.146 4.193 4.340 -0.001 0.000 0.208 160 L C 2.732 179.635 176.870 0.055 0.000 1.095 160 L CA 0.933 55.824 54.840 0.085 0.000 0.770 160 L CB -0.508 41.603 42.059 0.087 0.000 0.914 160 L HN 0.257 nan 8.230 nan 0.000 0.439 161 R N 0.466 120.992 120.500 0.044 0.000 2.148 161 R HA -0.200 4.140 4.340 -0.001 0.000 0.227 161 R C 2.180 178.472 176.300 -0.013 0.000 1.103 161 R CA 1.180 57.288 56.100 0.013 0.000 0.983 161 R CB 0.093 30.398 30.300 0.009 0.000 0.874 161 R HN 0.185 nan 8.270 nan 0.000 0.451 162 E N 0.836 121.045 120.200 0.015 0.000 2.110 162 E HA -0.153 4.196 4.350 -0.001 0.000 0.193 162 E C 1.651 178.283 176.600 0.054 0.000 0.988 162 E CA 1.470 57.886 56.400 0.025 0.000 0.804 162 E CB -0.146 29.600 29.700 0.077 0.000 0.745 162 E HN 0.438 nan 8.360 nan 0.000 0.458 163 I N -0.006 120.606 120.570 0.070 0.000 2.202 163 I HA -0.190 3.979 4.170 -0.001 0.000 0.242 163 I C 2.301 178.445 176.117 0.046 0.000 1.091 163 I CA 0.659 62.013 61.300 0.090 0.000 1.368 163 I CB -0.370 37.678 38.000 0.079 0.000 1.058 163 I HN 0.195 nan 8.210 nan 0.000 0.410 164 L N 2.142 123.372 121.223 0.011 0.000 2.042 164 L HA -0.222 4.118 4.340 -0.001 0.000 0.210 164 L C 2.740 179.571 176.870 -0.065 0.000 1.076 164 L CA 1.888 56.724 54.840 -0.008 0.000 0.749 164 L CB -0.680 41.376 42.059 -0.006 0.000 0.893 164 L HN 0.255 nan 8.230 nan 0.000 0.432 165 R N -2.028 118.371 120.500 -0.169 0.000 2.237 165 R HA -0.111 4.229 4.340 -0.001 0.000 0.219 165 R C 0.946 177.032 176.300 -0.356 0.000 1.080 165 R CA 1.470 57.401 56.100 -0.282 0.000 0.995 165 R CB -0.766 29.316 30.300 -0.364 0.000 0.875 165 R HN 0.501 nan 8.270 nan 0.000 0.462 166 H N 0.332 119.414 119.070 0.020 0.000 2.542 166 H HA 0.221 4.777 4.556 -0.001 0.000 0.283 166 H C -0.273 175.066 175.328 0.019 0.000 1.059 166 H CA -0.090 55.968 56.048 0.017 0.000 1.162 166 H CB 0.774 30.546 29.762 0.017 0.000 1.539 166 H HN 0.043 nan 8.280 nan 0.000 0.543 167 T N 5.496 120.096 114.554 0.076 0.000 2.744 167 T HA 0.195 4.545 4.350 -0.001 0.000 0.291 167 T C -2.224 172.503 174.700 0.046 0.000 0.957 167 T CA -1.311 60.828 62.100 0.065 0.000 1.002 167 T CB 2.054 70.956 68.868 0.057 0.000 0.919 167 T HN 0.154 nan 8.240 nan 0.000 0.468 168 P HA 0.127 nan 4.420 nan 0.000 0.270 168 P C 0.513 177.829 177.300 0.026 0.000 1.223 168 P CA -0.390 62.731 63.100 0.035 0.000 0.785 168 P CB 0.790 32.511 31.700 0.034 0.000 0.923 169 N N 1.279 119.989 118.700 0.017 0.000 2.364 169 N HA -0.137 4.602 4.740 -0.001 0.000 0.183 169 N C 0.918 176.433 175.510 0.009 0.000 1.022 169 N CA 1.216 54.271 53.050 0.008 0.000 0.883 169 N CB -0.482 38.007 38.487 0.004 0.000 0.965 169 N HN 0.603 nan 8.380 nan 0.000 0.438 170 D N -0.963 119.448 120.400 0.018 0.000 2.325 170 D HA -0.025 4.615 4.640 -0.001 0.000 0.225 170 D C -0.080 176.244 176.300 0.039 0.000 1.096 170 D CA -0.149 53.864 54.000 0.021 0.000 0.844 170 D CB -0.463 40.350 40.800 0.022 0.000 0.925 170 D HN -0.078 nan 8.370 nan 0.000 0.513 171 N N 1.734 120.463 118.700 0.049 0.000 2.424 171 N HA 0.132 4.871 4.740 -0.001 0.000 0.271 171 N C -1.751 173.793 175.510 0.058 0.000 0.985 171 N CA -1.805 51.302 53.050 0.095 0.000 0.921 171 N CB 2.408 40.959 38.487 0.107 0.000 1.149 171 N HN -0.185 nan 8.380 nan 0.000 0.492 172 P HA -0.069 nan 4.420 nan 0.000 0.228 172 P C 0.320 177.560 177.300 -0.100 0.000 1.151 172 P CA 0.714 63.759 63.100 -0.092 0.000 0.770 172 P CB 0.580 32.200 31.700 -0.133 0.000 0.786 173 D N -0.116 120.337 120.400 0.089 0.000 2.263 173 D HA -0.131 4.509 4.640 -0.001 0.000 0.208 173 D C 2.209 178.540 176.300 0.052 0.000 0.971 173 D CA 0.821 54.910 54.000 0.148 0.000 0.867 173 D CB -0.296 40.625 40.800 0.203 0.000 0.929 173 D HN 0.278 nan 8.370 nan 0.000 0.492 174 Q N -0.182 119.621 119.800 0.005 0.000 2.030 174 Q HA -0.234 4.105 4.340 -0.001 0.000 0.204 174 Q C 2.167 178.141 176.000 -0.043 0.000 0.986 174 Q CA 1.325 57.121 55.803 -0.012 0.000 0.843 174 Q CB -0.142 28.584 28.738 -0.020 0.000 0.904 174 Q HN 0.297 nan 8.270 nan 0.000 0.420 175 Q N -0.386 119.339 119.800 -0.125 0.000 2.084 175 Q HA -0.154 4.186 4.340 -0.001 0.000 0.202 175 Q C 1.703 177.649 176.000 -0.090 0.000 0.978 175 Q CA 1.558 57.274 55.803 -0.145 0.000 0.844 175 Q CB -0.221 28.377 28.738 -0.233 0.000 0.898 175 Q HN 0.563 nan 8.270 nan 0.000 0.426 176 H N -0.685 118.386 119.070 0.002 0.000 2.387 176 H HA -0.064 4.492 4.556 -0.001 0.000 0.299 176 H C 1.781 177.115 175.328 0.011 0.000 1.090 176 H CA 1.020 57.070 56.048 0.003 0.000 1.332 176 H CB 0.089 29.852 29.762 0.001 0.000 1.386 176 H HN 0.126 nan 8.280 nan 0.000 0.516 177 L N 0.401 121.701 121.223 0.129 0.000 2.072 177 L HA -0.138 4.202 4.340 -0.001 0.000 0.205 177 L C 2.237 179.139 176.870 0.053 0.000 1.079 177 L CA 1.154 56.043 54.840 0.082 0.000 0.752 177 L CB -0.216 41.882 42.059 0.065 0.000 0.906 177 L HN 0.331 nan 8.230 nan 0.000 0.436 178 E N -0.110 120.111 120.200 0.035 0.000 2.118 178 E HA -0.301 4.049 4.350 -0.001 0.000 0.195 178 E C 2.025 178.642 176.600 0.028 0.000 0.992 178 E CA 1.494 57.906 56.400 0.021 0.000 0.804 178 E CB -0.046 29.657 29.700 0.004 0.000 0.741 178 E HN 0.472 nan 8.360 nan 0.000 0.458 179 E N 0.746 120.970 120.200 0.040 0.000 2.051 179 E HA -0.208 4.142 4.350 -0.001 0.000 0.192 179 E C 2.093 178.715 176.600 0.036 0.000 0.991 179 E CA 1.061 57.486 56.400 0.042 0.000 0.799 179 E CB -0.108 29.632 29.700 0.067 0.000 0.748 179 E HN 0.210 nan 8.360 nan 0.000 0.449 180 A N 1.122 123.969 122.820 0.046 0.000 1.908 180 A HA -0.170 4.149 4.320 -0.001 0.000 0.218 180 A C 2.203 179.803 177.584 0.026 0.000 1.181 180 A CA 1.518 53.574 52.037 0.032 0.000 0.627 180 A CB -0.684 18.340 19.000 0.040 0.000 0.818 180 A HN 0.374 nan 8.150 nan 0.000 0.445 181 I N -0.463 120.128 120.570 0.035 0.000 2.179 181 I HA -0.277 3.893 4.170 -0.001 0.000 0.242 181 I C 2.438 178.573 176.117 0.029 0.000 1.088 181 I CA 1.799 63.122 61.300 0.039 0.000 1.357 181 I CB -0.436 37.586 38.000 0.037 0.000 1.051 181 I HN 0.453 nan 8.210 nan 0.000 0.409 182 N N 0.931 119.644 118.700 0.022 0.000 2.120 182 N HA -0.183 4.556 4.740 -0.001 0.000 0.188 182 N C 1.788 177.305 175.510 0.012 0.000 1.024 182 N CA 1.357 54.416 53.050 0.016 0.000 0.852 182 N CB 0.042 38.536 38.487 0.013 0.000 1.003 182 N HN 0.122 nan 8.380 nan 0.000 0.424 183 I N 0.707 121.282 120.570 0.007 0.000 2.226 183 I HA -0.208 3.962 4.170 -0.001 0.000 0.245 183 I C 2.000 178.112 176.117 -0.008 0.000 1.100 183 I CA 1.103 62.400 61.300 -0.005 0.000 1.374 183 I CB -0.989 37.002 38.000 -0.015 0.000 1.057 183 I HN 0.271 nan 8.210 nan 0.000 0.413 184 I N 0.313 120.881 120.570 -0.002 0.000 2.315 184 I HA -0.287 3.883 4.170 -0.001 0.000 0.248 184 I C 2.585 178.718 176.117 0.027 0.000 1.117 184 I CA 0.972 62.276 61.300 0.007 0.000 1.404 184 I CB -0.307 37.711 38.000 0.031 0.000 1.071 184 I HN 0.298 nan 8.210 nan 0.000 0.419 185 Q N 0.485 120.302 119.800 0.029 0.000 2.135 185 Q HA -0.170 4.170 4.340 -0.001 0.000 0.204 185 Q C 2.371 178.384 176.000 0.022 0.000 0.981 185 Q CA 1.659 57.480 55.803 0.030 0.000 0.856 185 Q CB -0.432 28.321 28.738 0.026 0.000 0.902 185 Q HN 0.649 nan 8.270 nan 0.000 0.425 186 G N 0.740 109.549 108.800 0.014 0.000 2.408 186 G HA2 -0.206 3.754 3.960 -0.001 0.000 0.217 186 G HA3 -0.206 3.754 3.960 -0.001 0.000 0.217 186 G C 1.393 176.300 174.900 0.011 0.000 1.150 186 G CA 0.494 45.600 45.100 0.010 0.000 0.776 186 G HN 0.213 nan 8.290 nan 0.000 0.542 187 I N 0.276 120.850 120.570 0.007 0.000 2.202 187 I HA -0.139 4.030 4.170 -0.001 0.000 0.242 187 I C 2.769 178.903 176.117 0.028 0.000 1.091 187 I CA 0.495 61.799 61.300 0.008 0.000 1.368 187 I CB -0.193 37.798 38.000 -0.016 0.000 1.058 187 I HN 0.020 nan 8.210 nan 0.000 0.410 188 V N 1.012 120.946 119.914 0.034 0.000 2.343 188 V HA -0.295 3.825 4.120 -0.001 0.000 0.247 188 V C 2.704 178.823 176.094 0.042 0.000 1.051 188 V CA 1.992 64.321 62.300 0.048 0.000 1.036 188 V CB -1.044 30.810 31.823 0.051 0.000 0.654 188 V HN 0.494 nan 8.190 nan 0.000 0.451 189 A N -0.081 122.759 122.820 0.032 0.000 1.902 189 A HA -0.264 4.056 4.320 -0.001 0.000 0.217 189 A C 2.204 179.805 177.584 0.028 0.000 1.181 189 A CA 2.149 54.203 52.037 0.028 0.000 0.623 189 A CB -0.489 18.524 19.000 0.022 0.000 0.818 189 A HN 0.551 nan 8.150 nan 0.000 0.443 190 E N 0.228 120.444 120.200 0.027 0.000 2.072 190 E HA -0.084 4.266 4.350 -0.001 0.000 0.191 190 E C 1.722 178.342 176.600 0.034 0.000 0.985 190 E CA 1.260 57.676 56.400 0.026 0.000 0.801 190 E CB -0.376 29.337 29.700 0.022 0.000 0.750 190 E HN 0.618 nan 8.360 nan 0.000 0.452 191 I N 0.777 121.374 120.570 0.045 0.000 2.315 191 I HA -0.249 3.921 4.170 -0.001 0.000 0.248 191 I C 1.708 177.855 176.117 0.050 0.000 1.117 191 I CA 0.829 62.164 61.300 0.058 0.000 1.404 191 I CB -0.325 37.730 38.000 0.092 0.000 1.071 191 I HN 0.143 nan 8.210 nan 0.000 0.419 192 N N 0.349 119.077 118.700 0.046 0.000 2.188 192 N HA -0.128 4.612 4.740 -0.001 0.000 0.184 192 N C 1.836 177.365 175.510 0.033 0.000 1.018 192 N CA 1.585 54.659 53.050 0.039 0.000 0.858 192 N CB -0.557 37.951 38.487 0.035 0.000 0.989 192 N HN 0.263 nan 8.380 nan 0.000 0.426 193 T N 1.321 115.893 114.554 0.030 0.000 2.737 193 T HA -0.041 4.309 4.350 -0.001 0.000 0.265 193 T C 1.829 176.547 174.700 0.029 0.000 1.038 193 T CA 1.082 63.199 62.100 0.028 0.000 1.144 193 T CB 0.008 68.891 68.868 0.024 0.000 0.866 193 T HN 0.285 nan 8.240 nan 0.000 0.434 194 K N 0.474 120.890 120.400 0.028 0.000 2.097 194 K HA -0.040 4.279 4.320 -0.001 0.000 0.205 194 K C 2.566 179.180 176.600 0.023 0.000 1.050 194 K CA 1.292 57.594 56.287 0.025 0.000 0.938 194 K CB -0.277 32.236 32.500 0.023 0.000 0.718 194 K HN 0.222 nan 8.250 nan 0.000 0.442 195 T N 0.427 114.994 114.554 0.023 0.000 2.746 195 T HA -0.124 4.226 4.350 -0.001 0.000 0.267 195 T C 1.938 176.655 174.700 0.030 0.000 1.039 195 T CA 1.554 63.663 62.100 0.015 0.000 1.142 195 T CB -0.502 68.376 68.868 0.016 0.000 0.866 195 T HN 0.484 nan 8.240 nan 0.000 0.444 196 G N 1.303 110.126 108.800 0.039 0.000 2.418 196 G HA2 -0.191 3.769 3.960 -0.001 0.000 0.217 196 G HA3 -0.191 3.769 3.960 -0.001 0.000 0.217 196 G C 1.451 176.391 174.900 0.066 0.000 1.158 196 G CA 0.710 45.842 45.100 0.053 0.000 0.771 196 G HN 0.534 nan 8.290 nan 0.000 0.545 197 E N 0.799 121.031 120.200 0.053 0.000 2.072 197 E HA -0.116 4.234 4.350 -0.001 0.000 0.191 197 E C 2.925 179.562 176.600 0.060 0.000 0.985 197 E CA 1.321 57.755 56.400 0.057 0.000 0.801 197 E CB -0.148 29.576 29.700 0.040 0.000 0.750 197 E HN 0.581 nan 8.360 nan 0.000 0.452 198 S N 1.027 116.753 115.700 0.044 0.000 2.368 198 S HA -0.237 4.233 4.470 -0.001 0.000 0.224 198 S C 2.072 176.706 174.600 0.057 0.000 1.029 198 S CA 1.313 59.534 58.200 0.036 0.000 0.988 198 S CB -0.182 63.018 63.200 0.000 0.000 0.838 198 S HN 0.261 nan 8.310 nan 0.000 0.462 199 E N 0.277 120.516 120.200 0.066 0.000 2.051 199 E HA -0.191 4.159 4.350 -0.001 0.000 0.192 199 E C 2.375 179.105 176.600 0.216 0.000 0.991 199 E CA 1.354 57.824 56.400 0.116 0.000 0.799 199 E CB -0.411 29.381 29.700 0.153 0.000 0.748 199 E HN 0.647 nan 8.360 nan 0.000 0.449 200 C N 0.848 120.270 119.300 0.203 0.000 2.429 200 C HA -0.082 4.378 4.460 -0.001 0.000 0.277 200 C C 2.877 177.998 174.990 0.219 0.000 1.262 200 C CA 1.336 60.519 59.018 0.276 0.000 1.733 200 C CB -1.008 26.877 27.740 0.242 0.000 2.010 200 C HN 0.457 nan 8.230 nan 0.000 0.483 201 R N -1.491 119.084 120.500 0.126 0.000 2.075 201 R HA -0.154 4.186 4.340 -0.001 0.000 0.232 201 R C 2.322 178.641 176.300 0.031 0.000 1.126 201 R CA 2.090 58.228 56.100 0.064 0.000 0.963 201 R CB -0.835 29.492 30.300 0.045 0.000 0.858 201 R HN 0.745 nan 8.270 nan 0.000 0.435 202 Y N 0.092 120.335 120.300 -0.095 0.000 2.097 202 Y HA -0.307 4.243 4.550 -0.001 0.000 0.282 202 Y C 1.611 177.354 175.900 -0.262 0.000 1.152 202 Y CA 2.000 59.968 58.100 -0.221 0.000 1.136 202 Y CB -0.422 37.808 38.460 -0.384 0.000 0.975 202 Y HN 0.105 nan 8.280 nan 0.000 0.498 203 Y N 0.176 120.471 120.300 -0.009 0.000 2.263 203 Y HA -0.094 4.456 4.550 -0.000 0.000 0.292 203 Y C 2.378 178.125 175.900 -0.256 0.000 1.130 203 Y CA 1.453 59.400 58.100 -0.254 0.000 1.179 203 Y CB -0.453 37.727 38.460 -0.467 0.000 0.998 203 Y HN 0.034 nan 8.280 nan 0.000 0.532 204 K N 0.315 120.732 120.400 0.029 0.000 2.097 204 K HA -0.186 4.133 4.320 -0.001 0.000 0.206 204 K C 1.662 178.224 176.600 -0.064 0.000 1.049 204 K CA 1.733 58.000 56.287 -0.034 0.000 0.933 204 K CB -0.137 32.323 32.500 -0.066 0.000 0.717 204 K HN 0.440 nan 8.250 nan 0.000 0.442 205 E N 0.006 120.141 120.200 -0.109 0.000 2.347 205 E HA -0.077 4.272 4.350 -0.001 0.000 0.196 205 E C 1.385 177.899 176.600 -0.143 0.000 1.008 205 E CA 0.408 56.737 56.400 -0.118 0.000 0.852 205 E CB 0.257 29.869 29.700 -0.146 0.000 0.783 205 E HN 0.130 nan 8.360 nan 0.000 0.505 206 R N 0.365 120.761 120.500 -0.174 0.000 2.362 206 R HA 0.208 4.548 4.340 -0.001 0.000 0.227 206 R C 0.496 176.778 176.300 -0.029 0.000 0.905 206 R CA -0.027 56.004 56.100 -0.115 0.000 1.067 206 R CB 0.099 30.343 30.300 -0.092 0.000 1.078 206 R HN 0.147 nan 8.270 nan 0.000 0.516 207 L N 1.757 122.925 121.223 -0.092 0.000 2.416 207 L HA 0.147 4.487 4.340 -0.001 0.000 0.272 207 L C -0.077 176.561 176.870 -0.386 0.000 1.161 207 L CA -0.435 54.259 54.840 -0.244 0.000 0.845 207 L CB 0.400 42.237 42.059 -0.368 0.000 1.119 207 L HN -0.133 nan 8.230 nan 0.000 0.464 208 L N 4.107 125.055 121.223 -0.458 0.000 2.356 208 L HA 0.384 4.724 4.340 -0.001 0.000 0.277 208 L C -1.245 175.351 176.870 -0.457 0.000 0.996 208 L CA -0.039 54.567 54.840 -0.389 0.000 0.822 208 L CB 1.209 43.069 42.059 -0.331 0.000 1.256 208 L HN 0.240 nan 8.230 nan 0.000 0.413 209 Y N 6.162 126.421 120.300 -0.069 0.000 2.721 209 Y HA 0.382 4.931 4.550 -0.001 0.000 0.328 209 Y C 0.672 176.548 175.900 -0.040 0.000 1.003 209 Y CA -0.509 57.571 58.100 -0.034 0.000 1.275 209 Y CB 0.735 39.181 38.460 -0.024 0.000 1.097 209 Y HN 0.516 nan 8.280 nan 0.000 0.514 210 L N 1.363 122.619 121.223 0.055 0.000 2.607 210 L HA 0.255 4.594 4.340 -0.001 0.000 0.228 210 L C 0.204 177.104 176.870 0.051 0.000 1.123 210 L CA 0.524 55.385 54.840 0.034 0.000 0.890 210 L CB 0.186 42.243 42.059 -0.004 0.000 1.103 210 L HN 0.507 nan 8.230 nan 0.000 0.468 211 E N -0.314 119.929 120.200 0.071 0.000 2.312 211 E HA 0.284 4.634 4.350 -0.001 0.000 0.267 211 E C -0.668 175.971 176.600 0.065 0.000 0.894 211 E CA -0.947 55.487 56.400 0.057 0.000 0.773 211 E CB 1.775 31.501 29.700 0.044 0.000 1.241 211 E HN -0.067 nan 8.360 nan 0.000 0.432 212 E N 0.320 120.546 120.200 0.043 0.000 2.442 212 E HA 0.055 4.405 4.350 -0.001 0.000 0.262 212 E C 0.863 177.489 176.600 0.043 0.000 1.004 212 E CA 0.959 57.380 56.400 0.034 0.000 0.928 212 E CB 0.622 30.334 29.700 0.021 0.000 0.937 212 E HN 0.868 nan 8.360 nan 0.000 0.446 213 G N 3.068 111.887 108.800 0.032 0.000 2.168 213 G HA2 -0.370 3.589 3.960 -0.001 0.000 0.257 213 G HA3 -0.370 3.589 3.960 -0.001 0.000 0.257 213 G C 0.780 175.721 174.900 0.068 0.000 0.997 213 G CA 0.817 45.940 45.100 0.038 0.000 0.708 213 G HN 0.548 nan 8.290 nan 0.000 0.520 214 Q N -0.605 119.253 119.800 0.097 0.000 2.398 214 Q HA 0.110 4.450 4.340 -0.001 0.000 0.204 214 Q C 1.280 177.391 176.000 0.185 0.000 0.932 214 Q CA 0.433 56.349 55.803 0.189 0.000 0.916 214 Q CB 0.284 29.194 28.738 0.286 0.000 1.024 214 Q HN 0.564 nan 8.270 nan 0.000 0.504 215 K N 1.368 121.728 120.400 -0.066 0.000 2.202 215 K HA 0.132 4.451 4.320 -0.001 0.000 0.264 215 K C -0.489 176.039 176.600 -0.120 0.000 1.010 215 K CA 0.153 56.234 56.287 -0.342 0.000 0.940 215 K CB 0.589 32.795 32.500 -0.489 0.000 0.983 215 K HN -0.107 nan 8.250 nan 0.000 0.475 216 D N -0.061 120.270 120.400 -0.114 0.000 2.977 216 D HA -0.000 4.639 4.640 -0.001 0.000 0.220 216 D C 0.504 176.755 176.300 -0.082 0.000 1.267 216 D CA -0.247 53.721 54.000 -0.054 0.000 0.884 216 D CB 1.764 42.563 40.800 -0.001 0.000 1.667 216 D HN 0.493 nan 8.370 nan 0.000 0.536 217 S N 2.767 118.426 115.700 -0.069 0.000 2.442 217 S HA -0.101 4.369 4.470 -0.001 0.000 0.236 217 S C 2.052 176.606 174.600 -0.075 0.000 1.007 217 S CA 0.475 58.631 58.200 -0.074 0.000 0.965 217 S CB -0.171 62.997 63.200 -0.052 0.000 0.773 217 S HN 0.597 nan 8.310 nan 0.000 0.504 218 L N 0.335 121.521 121.223 -0.061 0.000 2.141 218 L HA 0.037 4.376 4.340 -0.001 0.000 0.209 218 L C 2.465 179.257 176.870 -0.130 0.000 1.094 218 L CA 1.032 55.835 54.840 -0.062 0.000 0.763 218 L CB -0.495 41.549 42.059 -0.026 0.000 0.908 218 L HN 0.334 nan 8.230 nan 0.000 0.437 219 I N -0.215 120.253 120.570 -0.170 0.000 2.202 219 I HA -0.274 3.896 4.170 -0.001 0.000 0.242 219 I C 2.085 177.992 176.117 -0.350 0.000 1.091 219 I CA 1.165 62.247 61.300 -0.364 0.000 1.368 219 I CB -0.358 37.493 38.000 -0.249 0.000 1.058 219 I HN 0.229 nan 8.210 nan 0.000 0.410 220 D N 0.632 120.909 120.400 -0.205 0.000 2.133 220 D HA -0.181 4.458 4.640 -0.001 0.000 0.195 220 D C 2.270 178.490 176.300 -0.133 0.000 0.997 220 D CA 1.927 55.833 54.000 -0.156 0.000 0.840 220 D CB -0.385 40.346 40.800 -0.116 0.000 0.947 220 D HN 0.369 nan 8.370 nan 0.000 0.452 221 S N -0.587 115.044 115.700 -0.115 0.000 2.562 221 S HA 0.060 4.530 4.470 -0.001 0.000 0.221 221 S C 0.902 175.458 174.600 -0.073 0.000 0.975 221 S CA -0.354 57.800 58.200 -0.077 0.000 0.918 221 S CB -0.033 63.135 63.200 -0.052 0.000 0.772 221 S HN -0.096 nan 8.310 nan 0.000 0.531 222 S N 2.103 117.723 115.700 -0.132 0.000 2.549 222 S HA 0.371 4.841 4.470 -0.001 0.000 0.279 222 S C 0.833 175.426 174.600 -0.011 0.000 1.321 222 S CA -0.631 57.523 58.200 -0.077 0.000 1.054 222 S CB 0.722 63.800 63.200 -0.203 0.000 0.899 222 S HN 0.326 nan 8.310 nan 0.000 0.497 223 R N 0.872 121.406 120.500 0.057 0.000 2.487 223 R HA 0.269 4.609 4.340 -0.001 0.000 0.272 223 R C -0.432 175.934 176.300 0.111 0.000 0.928 223 R CA 0.080 56.221 56.100 0.067 0.000 1.077 223 R CB 0.478 30.802 30.300 0.039 0.000 1.265 223 R HN 0.461 nan 8.270 nan 0.000 0.537 224 V N 1.815 121.822 119.914 0.155 0.000 2.531 224 V HA 0.446 4.565 4.120 -0.001 0.000 0.301 224 V C -1.507 174.716 176.094 0.215 0.000 1.034 224 V CA -1.120 61.270 62.300 0.151 0.000 0.865 224 V CB 1.933 33.811 31.823 0.093 0.000 0.995 224 V HN -0.017 nan 8.190 nan 0.000 0.424 225 L N 7.818 129.130 121.223 0.148 0.000 2.272 225 L HA 0.447 4.787 4.340 -0.001 0.000 0.284 225 L C 0.953 177.813 176.870 -0.017 0.000 1.045 225 L CA 0.281 55.130 54.840 0.016 0.000 0.842 225 L CB 0.377 42.428 42.059 -0.014 0.000 1.224 225 L HN 0.898 nan 8.230 nan 0.000 0.430 226 C N 2.336 121.607 119.300 -0.048 0.000 2.413 226 C HA -0.012 4.448 4.460 -0.001 0.000 0.276 226 C C 1.272 176.157 174.990 -0.176 0.000 1.236 226 C CA 0.351 59.316 59.018 -0.088 0.000 1.735 226 C CB -1.333 26.357 27.740 -0.084 0.000 2.031 226 C HN 0.942 nan 8.230 nan 0.000 0.474 227 C N -1.212 117.939 119.300 -0.248 0.000 3.292 227 C HA 0.756 5.216 4.460 -0.001 0.000 0.338 227 C C -1.045 173.719 174.990 -0.377 0.000 1.323 227 C CA -0.748 58.026 59.018 -0.407 0.000 1.232 227 C CB 0.724 28.029 27.740 -0.725 0.000 1.517 227 C HN 0.795 nan 8.230 nan 0.000 0.470 228 H N -0.226 118.553 119.070 -0.486 0.000 3.014 228 H HA 0.926 5.481 4.556 -0.000 0.000 0.337 228 H C -0.501 174.624 175.328 -0.338 0.000 1.320 228 H CA 0.140 55.951 56.048 -0.394 0.000 1.128 228 H CB 1.304 30.801 29.762 -0.442 0.000 1.862 228 H HN 2.395 nan 8.280 nan 0.000 0.536 229 G N 0.257 108.762 108.800 -0.491 0.000 2.316 229 G HA2 0.316 4.275 3.960 -0.001 0.000 0.296 229 G HA3 0.316 4.275 3.960 -0.001 0.000 0.296 229 G C -1.651 172.802 174.900 -0.744 0.000 1.399 229 G CA -1.137 43.626 45.100 -0.562 0.000 0.833 229 G HN 0.750 nan 8.290 nan 0.000 0.565 230 E N -0.393 119.501 120.200 -0.509 0.000 2.338 230 E HA 0.557 4.907 4.350 -0.001 0.000 0.272 230 E C -0.366 176.039 176.600 -0.325 0.000 1.029 230 E CA 0.020 56.189 56.400 -0.386 0.000 0.872 230 E CB 1.373 30.952 29.700 -0.202 0.000 1.015 230 E HN 0.344 nan 8.360 nan 0.000 0.417 231 L N 2.594 123.590 121.223 -0.378 0.000 2.409 231 L HA 0.461 4.800 4.340 -0.001 0.000 0.262 231 L C -0.567 176.081 176.870 -0.370 0.000 0.992 231 L CA -0.926 53.655 54.840 -0.431 0.000 0.817 231 L CB 2.130 43.820 42.059 -0.615 0.000 1.350 231 L HN 0.358 nan 8.230 nan 0.000 0.411 232 K N 2.172 122.350 120.400 -0.371 0.000 2.206 232 K HA 0.354 4.674 4.320 -0.001 0.000 0.264 232 K C -0.443 176.012 176.600 -0.242 0.000 0.967 232 K CA -0.648 55.471 56.287 -0.280 0.000 0.844 232 K CB 1.161 33.517 32.500 -0.241 0.000 1.099 232 K HN 0.647 nan 8.250 nan 0.000 0.441 233 N N 1.992 120.611 118.700 -0.136 0.000 2.364 233 N HA -0.022 4.718 4.740 -0.001 0.000 0.264 233 N C 0.276 175.873 175.510 0.144 0.000 1.263 233 N CA -0.272 52.779 53.050 0.002 0.000 0.959 233 N CB 0.215 38.708 38.487 0.009 0.000 1.204 233 N HN 0.678 nan 8.380 nan 0.000 0.550 234 N N -0.811 117.990 118.700 0.169 0.000 2.515 234 N HA -0.055 4.685 4.740 -0.001 0.000 0.191 234 N C 0.102 175.625 175.510 0.022 0.000 1.182 234 N CA 0.431 53.522 53.050 0.068 0.000 0.879 234 N CB -0.187 38.222 38.487 -0.130 0.000 0.984 234 N HN 0.571 nan 8.380 nan 0.000 0.453 235 R N -0.907 119.617 120.500 0.040 0.000 2.543 235 R HA 0.256 4.596 4.340 -0.001 0.000 0.323 235 R C 0.514 176.826 176.300 0.020 0.000 1.002 235 R CA 0.317 56.434 56.100 0.029 0.000 1.106 235 R CB 0.428 30.758 30.300 0.051 0.000 1.280 235 R HN 0.273 nan 8.270 nan 0.000 0.549 236 G N 0.962 109.770 108.800 0.013 0.000 2.179 236 G HA2 -0.266 3.694 3.960 -0.001 0.000 0.260 236 G HA3 -0.266 3.694 3.960 -0.001 0.000 0.260 236 G C 0.237 175.113 174.900 -0.040 0.000 0.977 236 G CA 0.111 45.203 45.100 -0.015 0.000 0.641 236 G HN 0.141 nan 8.290 nan 0.000 0.533 237 V N 1.479 121.364 119.914 -0.049 0.000 2.508 237 V HA 0.275 4.395 4.120 -0.001 0.000 0.281 237 V C 0.857 176.854 176.094 -0.161 0.000 1.041 237 V CA 0.048 62.288 62.300 -0.100 0.000 1.016 237 V CB 1.248 32.988 31.823 -0.137 0.000 0.984 237 V HN 0.315 nan 8.190 nan 0.000 0.478 238 K N 6.260 126.576 120.400 -0.141 0.000 2.285 238 K HA 0.558 4.877 4.320 -0.001 0.000 0.286 238 K C -0.839 175.656 176.600 -0.175 0.000 1.072 238 K CA -0.172 56.026 56.287 -0.148 0.000 0.913 238 K CB 0.743 33.187 32.500 -0.093 0.000 1.067 238 K HN 0.493 nan 8.250 nan 0.000 0.479 239 L N 1.803 122.888 121.223 -0.230 0.000 2.319 239 L HA 0.427 4.767 4.340 -0.001 0.000 0.267 239 L C -0.408 176.349 176.870 -0.188 0.000 1.011 239 L CA -1.110 53.587 54.840 -0.238 0.000 0.818 239 L CB 1.458 43.298 42.059 -0.365 0.000 1.316 239 L HN 0.579 nan 8.230 nan 0.000 0.432 240 H N 0.403 119.370 119.070 -0.172 0.000 2.587 240 H HA 0.610 5.166 4.556 -0.000 0.000 0.325 240 H C -1.316 173.762 175.328 -0.416 0.000 1.012 240 H CA -0.451 55.434 56.048 -0.271 0.000 1.213 240 H CB 1.456 31.113 29.762 -0.174 0.000 1.431 240 H HN 0.241 nan 8.280 nan 0.000 0.492 241 V N 6.117 125.677 119.914 -0.590 0.000 2.581 241 V HA 0.334 4.454 4.120 -0.001 0.000 0.303 241 V C -0.770 175.082 176.094 -0.403 0.000 1.041 241 V CA -0.613 61.462 62.300 -0.375 0.000 0.907 241 V CB 1.219 32.796 31.823 -0.411 0.000 0.994 241 V HN 0.620 nan 8.190 nan 0.000 0.442 242 F N 4.424 124.396 119.950 0.037 0.000 2.477 242 F HA 0.555 5.082 4.527 -0.000 0.000 0.335 242 F C -0.307 175.414 175.800 -0.131 0.000 1.130 242 F CA -0.641 57.277 58.000 -0.138 0.000 0.948 242 F CB 1.748 40.519 39.000 -0.382 0.000 1.154 242 F HN 0.283 nan 8.300 nan 0.000 0.439 243 L N 5.549 126.780 121.223 0.014 0.000 2.287 243 L HA 0.540 4.879 4.340 -0.001 0.000 0.280 243 L C -1.152 175.661 176.870 -0.095 0.000 1.055 243 L CA -0.191 54.669 54.840 0.034 0.000 0.863 243 L CB -0.629 41.465 42.059 0.060 0.000 1.245 243 L HN 0.327 nan 8.230 nan 0.000 0.432 244 F N 1.752 121.770 119.950 0.113 0.000 2.375 244 F HA 0.236 4.763 4.527 -0.000 0.000 0.313 244 F C 1.698 177.525 175.800 0.045 0.000 1.176 244 F CA 0.031 58.074 58.000 0.072 0.000 1.142 244 F CB 0.695 39.729 39.000 0.056 0.000 1.275 244 F HN 0.520 nan 8.300 nan 0.000 0.544 245 Q N 0.719 120.658 119.800 0.231 0.000 2.112 245 Q HA -0.206 4.134 4.340 -0.001 0.000 0.206 245 Q C 1.026 177.088 176.000 0.103 0.000 0.987 245 Q CA 2.148 58.025 55.803 0.123 0.000 0.858 245 Q CB -0.121 28.673 28.738 0.094 0.000 0.905 245 Q HN 0.730 nan 8.270 nan 0.000 0.420 246 E N -1.514 118.756 120.200 0.117 0.000 2.526 246 E HA 0.250 4.600 4.350 -0.001 0.000 0.208 246 E C -1.023 175.622 176.600 0.076 0.000 0.997 246 E CA -0.109 56.337 56.400 0.075 0.000 0.961 246 E CB 1.721 31.449 29.700 0.046 0.000 1.030 246 E HN 0.045 nan 8.360 nan 0.000 0.483 247 V N 1.309 121.307 119.914 0.139 0.000 2.891 247 V HA 0.322 4.442 4.120 -0.001 0.000 0.304 247 V C -1.924 174.299 176.094 0.215 0.000 1.171 247 V CA -1.020 61.357 62.300 0.128 0.000 0.943 247 V CB 2.086 33.964 31.823 0.091 0.000 1.037 247 V HN 0.069 nan 8.190 nan 0.000 0.427 248 L N 6.885 128.185 121.223 0.128 0.000 2.289 248 L HA 0.797 5.137 4.340 -0.001 0.000 0.285 248 L C -0.818 176.152 176.870 0.167 0.000 1.049 248 L CA 0.187 55.117 54.840 0.151 0.000 0.804 248 L CB 1.674 43.783 42.059 0.083 0.000 1.195 248 L HN 0.535 nan 8.230 nan 0.000 0.428 249 V N 6.644 126.708 119.914 0.249 0.000 2.487 249 V HA 0.471 4.591 4.120 -0.001 0.000 0.298 249 V C -0.096 176.134 176.094 0.226 0.000 1.028 249 V CA -0.476 61.984 62.300 0.266 0.000 0.860 249 V CB 1.605 33.666 31.823 0.397 0.000 0.991 249 V HN 0.586 nan 8.190 nan 0.000 0.427 250 I N 4.966 125.614 120.570 0.131 0.000 2.378 250 I HA 0.674 4.844 4.170 -0.001 0.000 0.291 250 I C 0.330 176.532 176.117 0.141 0.000 0.992 250 I CA -0.055 61.273 61.300 0.046 0.000 1.154 250 I CB 2.074 40.011 38.000 -0.105 0.000 1.315 250 I HN 0.821 nan 8.210 nan 0.000 0.448 251 T N 3.021 117.653 114.554 0.130 0.000 2.778 251 T HA 0.645 4.994 4.350 -0.001 0.000 0.293 251 T C -0.576 174.183 174.700 0.098 0.000 1.144 251 T CA -1.100 61.112 62.100 0.186 0.000 1.010 251 T CB 2.048 71.127 68.868 0.352 0.000 1.325 251 T HN 0.506 nan 8.240 nan 0.000 0.515 252 R N 0.057 120.630 120.500 0.121 0.000 2.599 252 R HA 0.734 5.073 4.340 -0.001 0.000 0.295 252 R C -0.498 175.876 176.300 0.124 0.000 0.963 252 R CA -0.851 55.292 56.100 0.071 0.000 0.883 252 R CB 2.066 32.378 30.300 0.020 0.000 1.171 252 R HN 0.928 nan 8.270 nan 0.000 0.450 253 A N 2.974 125.882 122.820 0.146 0.000 2.404 253 A HA 0.449 4.768 4.320 -0.001 0.000 0.273 253 A C 0.168 177.711 177.584 -0.068 0.000 1.144 253 A CA -0.312 51.736 52.037 0.019 0.000 0.806 253 A CB 0.075 19.168 19.000 0.154 0.000 1.080 253 A HN 0.550 nan 8.150 nan 0.000 0.509 254 V N 0.104 119.906 119.914 -0.186 0.000 3.160 254 V HA 0.845 4.964 4.120 -0.001 0.000 0.310 254 V C -0.216 175.775 176.094 -0.173 0.000 1.181 254 V CA -0.672 61.557 62.300 -0.118 0.000 1.047 254 V CB 1.651 33.443 31.823 -0.052 0.000 1.068 254 V HN 0.636 nan 8.190 nan 0.000 0.441 255 T N 1.861 116.361 114.554 -0.090 0.000 2.758 255 T HA 0.586 4.935 4.350 -0.001 0.000 0.285 255 T C -1.113 173.594 174.700 0.011 0.000 0.981 255 T CA 0.165 62.218 62.100 -0.080 0.000 0.965 255 T CB 0.106 68.938 68.868 -0.060 0.000 0.927 255 T HN 1.064 nan 8.240 nan 0.000 0.448 256 H N 3.486 122.494 119.070 -0.104 0.000 2.906 256 H HA 0.422 4.978 4.556 -0.001 0.000 0.324 256 H C 0.140 175.431 175.328 -0.063 0.000 0.973 256 H CA -0.321 55.683 56.048 -0.073 0.000 1.321 256 H CB 0.381 30.096 29.762 -0.079 0.000 1.535 256 H HN 0.571 nan 8.280 nan 0.000 0.518 257 N N 4.298 122.803 118.700 -0.326 0.000 2.671 257 N HA -0.248 4.492 4.740 -0.001 0.000 0.261 257 N C -0.352 175.089 175.510 -0.115 0.000 1.053 257 N CA 1.617 54.519 53.050 -0.247 0.000 0.732 257 N CB -0.964 37.334 38.487 -0.315 0.000 0.887 257 N HN 1.048 nan 8.380 nan 0.000 0.546 258 E N -2.834 117.318 120.200 -0.081 0.000 3.975 258 E HA -0.331 4.018 4.350 -0.001 0.000 0.342 258 E C -0.352 176.222 176.600 -0.043 0.000 0.677 258 E CA 1.430 57.800 56.400 -0.048 0.000 1.238 258 E CB -0.909 28.768 29.700 -0.039 0.000 1.665 258 E HN 0.809 nan 8.360 nan 0.000 0.429 259 Q N 0.144 119.912 119.800 -0.054 0.000 2.387 259 Q HA 0.538 4.878 4.340 -0.001 0.000 0.273 259 Q C -0.880 175.048 176.000 -0.119 0.000 1.089 259 Q CA -1.067 54.696 55.803 -0.066 0.000 0.824 259 Q CB 2.024 30.728 28.738 -0.057 0.000 1.367 259 Q HN 0.075 nan 8.270 nan 0.000 0.443 260 L N 1.857 122.983 121.223 -0.163 0.000 2.433 260 L HA 0.197 4.536 4.340 -0.001 0.000 0.275 260 L C -1.209 175.416 176.870 -0.409 0.000 1.128 260 L CA 0.503 55.159 54.840 -0.307 0.000 0.875 260 L CB -0.145 41.756 42.059 -0.264 0.000 1.171 260 L HN 0.693 nan 8.230 nan 0.000 0.463 261 C N 3.742 122.735 119.300 -0.512 0.000 2.973 261 C HA 0.577 5.036 4.460 -0.001 0.000 0.329 261 C C -1.036 173.446 174.990 -0.848 0.000 1.327 261 C CA -0.783 57.907 59.018 -0.548 0.000 1.632 261 C CB 1.775 29.368 27.740 -0.246 0.000 2.098 261 C HN 0.661 nan 8.230 nan 0.000 0.469 262 Y N 0.821 121.086 120.300 -0.057 0.000 2.526 262 Y HA 0.409 4.958 4.550 -0.001 0.000 0.328 262 Y C 0.186 176.045 175.900 -0.068 0.000 0.995 262 Y CA -0.178 57.924 58.100 0.004 0.000 1.304 262 Y CB 0.556 39.087 38.460 0.120 0.000 1.096 262 Y HN 0.583 nan 8.280 nan 0.000 0.499 263 Q N 3.469 123.274 119.800 0.008 0.000 2.281 263 Q HA 0.254 4.593 4.340 -0.001 0.000 0.267 263 Q C -0.835 175.190 176.000 0.042 0.000 1.053 263 Q CA -0.662 55.122 55.803 -0.031 0.000 0.905 263 Q CB 0.621 29.347 28.738 -0.019 0.000 1.195 263 Q HN 0.656 nan 8.270 nan 0.000 0.398 264 L N 4.632 125.841 121.223 -0.023 0.000 2.540 264 L HA -0.127 4.213 4.340 -0.001 0.000 0.276 264 L C 0.536 177.503 176.870 0.160 0.000 1.212 264 L CA 0.815 55.691 54.840 0.062 0.000 0.893 264 L CB 0.043 42.111 42.059 0.017 0.000 1.138 264 L HN 0.707 nan 8.230 nan 0.000 0.491 265 Y N 3.862 124.188 120.300 0.043 0.000 2.448 265 Y HA 0.206 4.755 4.550 -0.001 0.000 0.289 265 Y C 0.894 176.843 175.900 0.081 0.000 1.114 265 Y CA 0.692 58.822 58.100 0.050 0.000 1.235 265 Y CB 0.244 38.724 38.460 0.032 0.000 1.045 265 Y HN 0.484 nan 8.280 nan 0.000 0.554 266 R N -0.419 120.162 120.500 0.135 0.000 2.781 266 R HA 0.252 4.591 4.340 -0.001 0.000 0.268 266 R C -0.930 175.454 176.300 0.140 0.000 1.047 266 R CA -0.868 55.288 56.100 0.092 0.000 0.925 266 R CB 0.706 31.108 30.300 0.170 0.000 1.246 266 R HN 0.103 nan 8.270 nan 0.000 0.456 267 Q N 1.486 121.380 119.800 0.156 0.000 2.373 267 Q HA 0.253 4.593 4.340 -0.001 0.000 0.255 267 Q C -2.065 174.029 176.000 0.157 0.000 0.980 267 Q CA -1.522 54.383 55.803 0.169 0.000 0.882 267 Q CB 0.075 28.927 28.738 0.190 0.000 1.249 267 Q HN 0.116 nan 8.270 nan 0.000 0.438 268 P HA 0.012 nan 4.420 nan 0.000 0.269 268 P C -0.820 176.418 177.300 -0.103 0.000 1.209 268 P CA 0.413 63.550 63.100 0.061 0.000 0.776 268 P CB 0.462 32.213 31.700 0.086 0.000 0.876 269 I N 4.387 124.831 120.570 -0.211 0.000 2.328 269 I HA 0.266 4.436 4.170 -0.001 0.000 0.287 269 I C -2.194 173.701 176.117 -0.371 0.000 1.012 269 I CA -2.727 58.214 61.300 -0.597 0.000 1.195 269 I CB 1.560 39.295 38.000 -0.441 0.000 1.350 269 I HN 0.112 nan 8.210 nan 0.000 0.464 270 P HA 0.010 nan 4.420 nan 0.000 0.268 270 P C 1.041 178.282 177.300 -0.099 0.000 1.204 270 P CA -0.066 62.948 63.100 -0.144 0.000 0.768 270 P CB 0.920 32.575 31.700 -0.075 0.000 0.842 271 V N 4.188 124.091 119.914 -0.019 0.000 2.490 271 V HA -0.273 3.846 4.120 -0.001 0.000 0.250 271 V C 2.155 178.262 176.094 0.022 0.000 1.061 271 V CA 2.195 64.502 62.300 0.011 0.000 1.064 271 V CB -1.175 30.671 31.823 0.037 0.000 0.670 271 V HN 0.692 nan 8.190 nan 0.000 0.461 272 K N -0.039 120.377 120.400 0.026 0.000 2.280 272 K HA -0.142 4.178 4.320 -0.001 0.000 0.202 272 K C 0.801 177.442 176.600 0.067 0.000 1.047 272 K CA 1.798 58.111 56.287 0.044 0.000 0.942 272 K CB -0.143 32.384 32.500 0.046 0.000 0.739 272 K HN 0.397 nan 8.250 nan 0.000 0.457 273 D N 0.796 121.241 120.400 0.075 0.000 2.440 273 D HA 0.085 4.725 4.640 -0.001 0.000 0.216 273 D C -0.347 176.050 176.300 0.161 0.000 1.150 273 D CA -0.130 53.968 54.000 0.162 0.000 0.832 273 D CB 0.445 41.442 40.800 0.329 0.000 0.992 273 D HN 0.195 nan 8.370 nan 0.000 0.502 274 L N 1.653 122.921 121.223 0.076 0.000 2.260 274 L HA 0.240 4.580 4.340 -0.001 0.000 0.289 274 L C -0.527 176.406 176.870 0.105 0.000 1.057 274 L CA 0.091 54.980 54.840 0.081 0.000 0.811 274 L CB 0.844 42.927 42.059 0.040 0.000 1.184 274 L HN -0.252 nan 8.230 nan 0.000 0.429 275 T N 6.286 120.919 114.554 0.132 0.000 2.744 275 T HA 0.370 4.720 4.350 -0.001 0.000 0.291 275 T C -0.427 174.343 174.700 0.117 0.000 0.957 275 T CA -0.247 61.919 62.100 0.110 0.000 1.002 275 T CB 1.115 70.047 68.868 0.107 0.000 0.919 275 T HN 0.389 nan 8.240 nan 0.000 0.468 276 L N 4.181 125.465 121.223 0.101 0.000 2.296 276 L HA 0.572 4.912 4.340 -0.001 0.000 0.286 276 L C -0.496 176.437 176.870 0.105 0.000 1.023 276 L CA -0.162 54.749 54.840 0.119 0.000 0.812 276 L CB 1.072 43.179 42.059 0.080 0.000 1.223 276 L HN 0.581 nan 8.230 nan 0.000 0.421 277 E N 3.061 123.343 120.200 0.136 0.000 2.234 277 E HA 0.261 4.611 4.350 -0.001 0.000 0.266 277 E C -1.562 175.124 176.600 0.143 0.000 0.877 277 E CA -0.803 55.662 56.400 0.109 0.000 0.758 277 E CB 1.843 31.595 29.700 0.087 0.000 1.170 277 E HN 0.529 nan 8.360 nan 0.000 0.415 278 D N 2.491 122.955 120.400 0.108 0.000 2.302 278 D HA 0.221 4.861 4.640 -0.001 0.000 0.248 278 D C -1.178 175.192 176.300 0.117 0.000 1.094 278 D CA -0.271 53.804 54.000 0.125 0.000 0.897 278 D CB 0.788 41.633 40.800 0.074 0.000 1.200 278 D HN 0.111 nan 8.370 nan 0.000 0.429 279 L N 3.224 124.535 121.223 0.146 0.000 2.322 279 L HA 0.322 4.661 4.340 -0.001 0.000 0.281 279 L C 0.649 177.578 176.870 0.098 0.000 1.014 279 L CA -0.554 54.348 54.840 0.103 0.000 0.815 279 L CB 1.567 43.687 42.059 0.102 0.000 1.247 279 L HN 0.369 nan 8.230 nan 0.000 0.421 280 Q N 1.244 121.080 119.800 0.061 0.000 2.417 280 Q HA 0.157 4.497 4.340 -0.001 0.000 0.241 280 Q C -0.790 175.246 176.000 0.059 0.000 1.008 280 Q CA -0.713 55.123 55.803 0.056 0.000 0.901 280 Q CB 0.776 29.534 28.738 0.035 0.000 1.259 280 Q HN 0.431 nan 8.270 nan 0.000 0.489 281 D N 0.244 120.683 120.400 0.065 0.000 2.458 281 D HA 0.133 4.772 4.640 -0.001 0.000 0.243 281 D C 0.999 177.319 176.300 0.034 0.000 1.146 281 D CA 1.364 55.405 54.000 0.068 0.000 0.877 281 D CB 0.789 41.630 40.800 0.067 0.000 1.176 281 D HN 0.823 nan 8.370 nan 0.000 0.461 282 G N 2.545 111.355 108.800 0.017 0.000 2.217 282 G HA2 -0.359 3.600 3.960 -0.001 0.000 0.246 282 G HA3 -0.359 3.600 3.960 -0.001 0.000 0.246 282 G C 0.958 175.830 174.900 -0.048 0.000 0.990 282 G CA 0.471 45.562 45.100 -0.016 0.000 0.627 282 G HN 0.562 nan 8.290 nan 0.000 0.522 283 E N -0.096 120.076 120.200 -0.047 0.000 2.152 283 E HA 0.201 4.550 4.350 -0.001 0.000 0.192 283 E C 1.580 178.101 176.600 -0.131 0.000 0.983 283 E CA 0.668 57.030 56.400 -0.063 0.000 0.818 283 E CB 0.061 29.743 29.700 -0.030 0.000 0.758 283 E HN 0.519 nan 8.360 nan 0.000 0.467 284 V N 1.629 121.404 119.914 -0.232 0.000 2.999 284 V HA 0.007 4.127 4.120 -0.001 0.000 0.307 284 V C -0.308 175.604 176.094 -0.303 0.000 1.084 284 V CA 0.157 62.212 62.300 -0.409 0.000 1.155 284 V CB 0.774 31.995 31.823 -1.003 0.000 0.975 284 V HN 0.175 nan 8.190 nan 0.000 0.490 285 R N 5.927 126.264 120.500 -0.273 0.000 2.437 285 R HA 0.551 4.891 4.340 -0.001 0.000 0.310 285 R C -1.021 175.165 176.300 -0.191 0.000 0.955 285 R CA -0.514 55.478 56.100 -0.181 0.000 0.851 285 R CB 1.385 31.611 30.300 -0.122 0.000 1.161 285 R HN 0.680 nan 8.270 nan 0.000 0.446 286 L N 0.988 122.124 121.223 -0.146 0.000 2.344 286 L HA 0.776 5.116 4.340 -0.001 0.000 0.272 286 L C 0.927 177.760 176.870 -0.062 0.000 1.035 286 L CA -0.838 53.938 54.840 -0.108 0.000 0.807 286 L CB 1.906 43.916 42.059 -0.081 0.000 1.237 286 L HN 0.649 nan 8.230 nan 0.000 0.442 287 G N -0.393 108.383 108.800 -0.041 0.000 2.680 287 G HA2 0.692 4.651 3.960 -0.001 0.000 0.290 287 G HA3 0.692 4.651 3.960 -0.001 0.000 0.290 287 G C -0.490 174.405 174.900 -0.009 0.000 1.355 287 G CA -0.307 44.779 45.100 -0.023 0.000 0.903 287 G HN 0.957 nan 8.290 nan 0.000 0.474 288 G N -0.954 107.845 108.800 -0.002 0.000 2.796 288 G HA2 0.234 4.193 3.960 -0.001 0.000 0.571 288 G HA3 0.234 4.193 3.960 -0.001 0.000 0.571 288 G C 0.299 175.202 174.900 0.005 0.000 1.370 288 G CA 0.207 45.311 45.100 0.005 0.000 0.856 288 G HN 1.817 nan 8.290 nan 0.000 0.538 289 S N -0.439 115.266 115.700 0.009 0.000 2.516 289 S HA 0.506 4.976 4.470 -0.001 0.000 0.282 289 S C 1.051 175.656 174.600 0.008 0.000 1.286 289 S CA -0.234 57.973 58.200 0.011 0.000 1.066 289 S CB -0.213 62.997 63.200 0.017 0.000 0.884 289 S HN 0.671 nan 8.310 nan 0.000 0.491 294 F N 0.404 120.363 119.950 0.016 0.000 2.767 294 F HA 0.207 4.734 4.527 -0.001 0.000 0.329 294 F C 1.489 177.299 175.800 0.017 0.000 0.912 294 F CA 0.711 58.721 58.000 0.015 0.000 1.115 294 F CB 0.080 39.087 39.000 0.012 0.000 0.936 294 F HN 0.621 nan 8.300 nan 0.000 0.624 295 S N 2.656 118.464 115.700 0.180 0.000 2.565 295 S HA 0.080 4.550 4.470 -0.001 0.000 0.276 295 S C 1.191 175.831 174.600 0.067 0.000 1.326 295 S CA -0.238 58.029 58.200 0.111 0.000 1.045 295 S CB 0.537 63.794 63.200 0.094 0.000 0.918 295 S HN 0.470 nan 8.310 nan 0.000 0.505 296 N N 3.387 122.119 118.700 0.053 0.000 2.137 296 N HA -0.284 4.455 4.740 -0.001 0.000 0.190 296 N C 0.937 176.468 175.510 0.035 0.000 1.017 296 N CA 1.750 54.822 53.050 0.036 0.000 0.859 296 N CB -0.679 37.824 38.487 0.027 0.000 1.002 296 N HN 0.633 nan 8.380 nan 0.000 0.428 297 N N 0.911 119.635 118.700 0.040 0.000 2.188 297 N HA -0.064 4.676 4.740 -0.001 0.000 0.184 297 N C 1.473 177.013 175.510 0.050 0.000 1.018 297 N CA 1.047 54.123 53.050 0.042 0.000 0.858 297 N CB -0.059 38.452 38.487 0.040 0.000 0.989 297 N HN 0.475 nan 8.380 nan 0.000 0.426 298 E N 0.141 120.368 120.200 0.046 0.000 2.106 298 E HA -0.069 4.281 4.350 -0.001 0.000 0.192 298 E C 1.800 178.421 176.600 0.034 0.000 0.984 298 E CA 0.689 57.110 56.400 0.036 0.000 0.806 298 E CB 0.002 29.719 29.700 0.029 0.000 0.750 298 E HN 0.301 nan 8.360 nan 0.000 0.458 299 R N 0.493 121.013 120.500 0.034 0.000 2.152 299 R HA -0.086 4.254 4.340 -0.001 0.000 0.232 299 R C 1.951 178.354 176.300 0.172 0.000 1.117 299 R CA 1.315 57.449 56.100 0.057 0.000 0.981 299 R CB -0.003 30.311 30.300 0.022 0.000 0.870 299 R HN 0.183 nan 8.270 nan 0.000 0.451 300 V N -1.087 118.910 119.914 0.138 0.000 3.214 300 V HA 0.193 4.313 4.120 -0.001 0.000 0.330 300 V C 0.139 176.375 176.094 0.236 0.000 1.403 300 V CA -0.550 61.837 62.300 0.146 0.000 1.143 300 V CB -0.503 31.322 31.823 0.002 0.000 1.098 300 V HN 0.091 nan 8.190 nan 0.000 0.463 301 K N -0.051 120.489 120.400 0.234 0.000 2.185 301 K HA 0.529 4.849 4.320 -0.001 0.000 0.240 301 K C 0.053 176.749 176.600 0.161 0.000 0.983 301 K CA -0.221 56.175 56.287 0.182 0.000 0.873 301 K CB 0.704 33.260 32.500 0.093 0.000 1.118 301 K HN 0.144 nan 8.250 nan 0.000 0.441 302 N N -0.358 118.415 118.700 0.122 0.000 2.758 302 N HA -0.189 4.551 4.740 -0.001 0.000 0.248 302 N C -1.472 174.034 175.510 -0.007 0.000 1.076 302 N CA 0.170 53.251 53.050 0.052 0.000 0.696 302 N CB -1.221 37.252 38.487 -0.024 0.000 0.979 302 N HN 0.337 nan 8.380 nan 0.000 0.550 303 F N 0.651 120.618 119.950 0.028 0.000 2.440 303 F HA 0.723 5.250 4.527 -0.001 0.000 0.328 303 F C 0.477 176.333 175.800 0.094 0.000 1.070 303 F CA -0.619 57.363 58.000 -0.030 0.000 1.011 303 F CB 0.925 39.878 39.000 -0.078 0.000 1.226 303 F HN 0.028 nan 8.300 nan 0.000 0.491 304 F N -0.136 119.901 119.950 0.145 0.000 2.662 304 F HA 0.699 5.226 4.527 -0.001 0.000 0.312 304 F C -1.311 174.537 175.800 0.079 0.000 1.113 304 F CA -1.381 56.664 58.000 0.075 0.000 0.951 304 F CB 1.576 40.583 39.000 0.011 0.000 1.344 304 F HN 0.350 nan 8.300 nan 0.000 0.462 305 R N 1.725 122.358 120.500 0.222 0.000 2.562 305 R HA 0.822 5.162 4.340 -0.001 0.000 0.298 305 R C -2.157 174.259 176.300 0.194 0.000 0.961 305 R CA -0.806 55.361 56.100 0.113 0.000 0.881 305 R CB 2.133 32.483 30.300 0.083 0.000 1.159 305 R HN 0.762 nan 8.270 nan 0.000 0.450 306 V N 3.450 123.457 119.914 0.154 0.000 2.487 306 V HA 0.455 4.575 4.120 -0.001 0.000 0.298 306 V C -0.611 175.597 176.094 0.190 0.000 1.028 306 V CA -0.498 61.918 62.300 0.193 0.000 0.860 306 V CB 1.772 33.714 31.823 0.197 0.000 0.991 306 V HN 0.983 nan 8.190 nan 0.000 0.427 307 S N 4.455 120.262 115.700 0.178 0.000 2.595 307 S HA 0.880 5.349 4.470 -0.001 0.000 0.281 307 S C -1.331 173.435 174.600 0.278 0.000 1.117 307 S CA -0.653 57.656 58.200 0.181 0.000 0.873 307 S CB 2.538 65.800 63.200 0.103 0.000 1.108 307 S HN 0.729 nan 8.310 nan 0.000 0.477 308 F N 1.466 121.452 119.950 0.061 0.000 2.585 308 F HA 0.561 5.088 4.527 -0.001 0.000 0.319 308 F C -0.732 175.089 175.800 0.035 0.000 1.165 308 F CA -1.043 56.993 58.000 0.060 0.000 0.949 308 F CB 1.770 40.821 39.000 0.086 0.000 1.218 308 F HN 0.850 nan 8.300 nan 0.000 0.453 309 K N 4.446 124.768 120.400 -0.130 0.000 2.285 309 K HA 0.350 4.670 4.320 -0.001 0.000 0.286 309 K C -0.646 175.580 176.600 -0.623 0.000 1.072 309 K CA -0.032 56.091 56.287 -0.274 0.000 0.913 309 K CB 0.405 32.849 32.500 -0.093 0.000 1.067 309 K HN 0.687 nan 8.250 nan 0.000 0.479 310 N N 3.364 121.713 118.700 -0.586 0.000 2.581 310 N HA 0.161 4.901 4.740 -0.001 0.000 0.274 310 N C -0.054 175.288 175.510 -0.279 0.000 1.629 310 N CA 0.702 53.407 53.050 -0.575 0.000 0.884 310 N CB 0.593 38.491 38.487 -0.981 0.000 1.423 310 N HN 0.896 nan 8.380 nan 0.000 0.507 311 G N 0.938 109.623 108.800 -0.191 0.000 2.622 311 G HA2 -0.419 3.541 3.960 -0.001 0.000 0.307 311 G HA3 -0.419 3.541 3.960 -0.001 0.000 0.307 311 G C 1.160 175.997 174.900 -0.104 0.000 1.226 311 G CA 0.976 46.005 45.100 -0.118 0.000 0.997 311 G HN 0.977 nan 8.290 nan 0.000 0.551 312 S N -0.611 115.042 115.700 -0.077 0.000 2.447 312 S HA 0.002 4.471 4.470 -0.001 0.000 0.233 312 S C 1.622 176.184 174.600 -0.064 0.000 1.006 312 S CA 2.054 60.218 58.200 -0.061 0.000 0.957 312 S CB 0.102 63.276 63.200 -0.043 0.000 0.773 312 S HN 0.635 nan 8.310 nan 0.000 0.507 313 Q N 1.500 121.251 119.800 -0.081 0.000 2.204 313 Q HA 0.385 4.725 4.340 -0.001 0.000 0.209 313 Q C -0.145 175.794 176.000 -0.102 0.000 0.861 313 Q CA -0.075 55.689 55.803 -0.064 0.000 0.971 313 Q CB 0.476 29.196 28.738 -0.031 0.000 1.095 313 Q HN 0.468 nan 8.270 nan 0.000 0.486 314 S N 1.692 117.304 115.700 -0.148 0.000 2.566 314 S HA 0.094 4.563 4.470 -0.001 0.000 0.280 314 S C 0.247 174.807 174.600 -0.067 0.000 1.343 314 S CA 0.330 58.425 58.200 -0.174 0.000 1.036 314 S CB 0.593 63.705 63.200 -0.146 0.000 0.866 314 S HN 0.232 nan 8.310 nan 0.000 0.526 315 Q N -0.052 119.748 119.800 0.001 0.000 2.456 315 Q HA 0.665 5.005 4.340 -0.001 0.000 0.283 315 Q C -0.896 175.068 176.000 -0.060 0.000 1.084 315 Q CA -0.661 55.135 55.803 -0.010 0.000 0.801 315 Q CB 2.441 31.285 28.738 0.176 0.000 1.434 315 Q HN 0.592 nan 8.270 nan 0.000 0.419 316 T N 0.772 115.160 114.554 -0.276 0.000 2.993 316 T HA 0.421 4.771 4.350 -0.001 0.000 0.312 316 T C -1.895 172.515 174.700 -0.483 0.000 1.115 316 T CA -0.540 61.431 62.100 -0.215 0.000 1.027 316 T CB 0.792 69.599 68.868 -0.100 0.000 1.116 316 T HN 0.516 nan 8.240 nan 0.000 0.464 317 H N 2.085 121.172 119.070 0.028 0.000 2.759 317 H HA 0.453 5.009 4.556 -0.001 0.000 0.354 317 H C -0.840 174.452 175.328 -0.060 0.000 1.074 317 H CA -0.677 55.369 56.048 -0.003 0.000 1.226 317 H CB 2.105 31.859 29.762 -0.013 0.000 1.648 317 H HN 0.438 nan 8.280 nan 0.000 0.529 318 S N 3.975 119.703 115.700 0.047 0.000 2.448 318 S HA 0.425 4.895 4.470 -0.001 0.000 0.320 318 S C 0.137 174.789 174.600 0.086 0.000 1.071 318 S CA -0.669 57.552 58.200 0.035 0.000 1.113 318 S CB 0.339 63.520 63.200 -0.031 0.000 0.972 318 S HN 0.302 nan 8.310 nan 0.000 0.465 319 L N 3.141 124.224 121.223 -0.234 0.000 2.346 319 L HA 0.557 4.897 4.340 -0.001 0.000 0.276 319 L C -0.029 176.289 176.870 -0.921 0.000 1.006 319 L CA -0.619 53.858 54.840 -0.604 0.000 0.817 319 L CB 1.789 43.238 42.059 -1.016 0.000 1.272 319 L HN 0.499 nan 8.230 nan 0.000 0.421 320 Q N 2.177 121.339 119.800 -1.062 0.000 2.333 320 Q HA 0.662 5.002 4.340 -0.001 0.000 0.265 320 Q C -0.754 174.871 176.000 -0.624 0.000 0.989 320 Q CA -0.549 54.510 55.803 -1.240 0.000 0.842 320 Q CB 2.062 29.841 28.738 -1.600 0.000 1.262 320 Q HN 0.785 nan 8.270 nan 0.000 0.451 321 A N 3.614 126.214 122.820 -0.366 0.000 2.259 321 A HA 0.194 4.514 4.320 -0.001 0.000 0.278 321 A C 0.246 177.743 177.584 -0.145 0.000 1.107 321 A CA -0.262 51.682 52.037 -0.155 0.000 0.828 321 A CB 0.312 19.342 19.000 0.050 0.000 1.111 321 A HN 1.050 nan 8.150 nan 0.000 0.498 322 N N -0.387 118.270 118.700 -0.071 0.000 2.244 322 N HA 0.031 4.771 4.740 -0.001 0.000 0.183 322 N C -0.567 174.928 175.510 -0.024 0.000 1.016 322 N CA 1.380 54.393 53.050 -0.061 0.000 0.866 322 N CB 0.009 38.472 38.487 -0.040 0.000 0.980 322 N HN 0.852 nan 8.380 nan 0.000 0.430 323 D N -3.760 116.646 120.400 0.011 0.000 2.738 323 D HA 0.129 4.769 4.640 -0.001 0.000 0.308 323 D C 0.037 176.375 176.300 0.065 0.000 1.311 323 D CA -0.667 53.359 54.000 0.044 0.000 0.799 323 D CB 0.336 41.184 40.800 0.080 0.000 1.332 323 D HN -0.300 nan 8.370 nan 0.000 0.441 324 T N -0.623 113.982 114.554 0.084 0.000 2.720 324 T HA -0.119 4.230 4.350 -0.001 0.000 0.268 324 T C 1.322 176.093 174.700 0.118 0.000 1.037 324 T CA 1.502 63.656 62.100 0.090 0.000 1.144 324 T CB -0.507 68.415 68.868 0.090 0.000 0.864 324 T HN 0.397 nan 8.240 nan 0.000 0.444 325 F N 2.778 122.730 119.950 0.002 0.000 2.134 325 F HA -0.060 4.467 4.527 -0.001 0.000 0.299 325 F C 2.109 177.902 175.800 -0.011 0.000 1.097 325 F CA 1.165 59.160 58.000 -0.010 0.000 1.264 325 F CB -0.628 38.362 39.000 -0.016 0.000 1.001 325 F HN 0.050 nan 8.300 nan 0.000 0.479 326 N N 0.692 119.312 118.700 -0.133 0.000 2.166 326 N HA -0.230 4.510 4.740 -0.001 0.000 0.186 326 N C 1.911 177.387 175.510 -0.057 0.000 1.019 326 N CA 1.593 54.527 53.050 -0.193 0.000 0.856 326 N CB -0.365 38.121 38.487 -0.001 0.000 0.993 326 N HN 0.461 nan 8.380 nan 0.000 0.426 327 K N -0.027 120.375 120.400 0.003 0.000 2.026 327 K HA -0.201 4.118 4.320 -0.001 0.000 0.208 327 K C 2.024 178.577 176.600 -0.078 0.000 1.048 327 K CA 1.322 57.637 56.287 0.046 0.000 0.929 327 K CB -0.193 32.350 32.500 0.072 0.000 0.713 327 K HN 0.065 nan 8.250 nan 0.000 0.439 328 Q N 1.035 120.764 119.800 -0.120 0.000 2.084 328 Q HA -0.178 4.162 4.340 -0.001 0.000 0.202 328 Q C 1.942 177.795 176.000 -0.245 0.000 0.978 328 Q CA 1.863 57.574 55.803 -0.153 0.000 0.844 328 Q CB -0.044 28.635 28.738 -0.099 0.000 0.898 328 Q HN 0.453 nan 8.270 nan 0.000 0.426 329 Q N -1.413 118.149 119.800 -0.395 0.000 2.061 329 Q HA -0.209 4.130 4.340 -0.001 0.000 0.204 329 Q C 1.898 177.651 176.000 -0.412 0.000 0.984 329 Q CA 1.779 57.296 55.803 -0.478 0.000 0.846 329 Q CB -0.416 27.911 28.738 -0.684 0.000 0.902 329 Q HN 0.495 nan 8.270 nan 0.000 0.421 330 W N 0.991 122.062 121.300 -0.381 0.000 2.355 330 W HA -0.152 4.508 4.660 -0.001 0.000 0.309 330 W C 2.047 178.271 176.519 -0.491 0.000 1.206 330 W CA 0.750 57.837 57.345 -0.431 0.000 1.284 330 W CB -0.265 28.878 29.460 -0.529 0.000 1.145 330 W HN 0.096 nan 8.180 nan 0.000 0.502 331 L N 0.147 121.196 121.223 -0.289 0.000 2.012 331 L HA -0.291 4.048 4.340 -0.001 0.000 0.210 331 L C 2.190 178.961 176.870 -0.165 0.000 1.073 331 L CA 1.307 55.986 54.840 -0.268 0.000 0.748 331 L CB -1.116 40.812 42.059 -0.217 0.000 0.891 331 L HN 0.060 nan 8.230 nan 0.000 0.431 332 N N -0.175 118.426 118.700 -0.165 0.000 2.069 332 N HA -0.173 4.567 4.740 -0.001 0.000 0.191 332 N C 1.882 177.313 175.510 -0.132 0.000 1.031 332 N CA 1.749 54.719 53.050 -0.134 0.000 0.852 332 N CB -0.856 37.545 38.487 -0.143 0.000 1.018 332 N HN 0.359 nan 8.380 nan 0.000 0.423 333 C N 0.896 120.086 119.300 -0.183 0.000 2.429 333 C HA 0.042 4.501 4.460 -0.001 0.000 0.277 333 C C 2.792 177.726 174.990 -0.094 0.000 1.262 333 C CA 0.020 58.934 59.018 -0.172 0.000 1.733 333 C CB -1.067 26.494 27.740 -0.297 0.000 2.010 333 C HN 0.395 nan 8.230 nan 0.000 0.483 334 I N 0.527 121.062 120.570 -0.059 0.000 2.179 334 I HA -0.201 3.969 4.170 -0.001 0.000 0.242 334 I C 2.769 178.879 176.117 -0.013 0.000 1.088 334 I CA 1.521 62.821 61.300 -0.000 0.000 1.357 334 I CB -0.524 37.493 38.000 0.030 0.000 1.051 334 I HN 0.321 nan 8.210 nan 0.000 0.409 335 R N 0.230 120.709 120.500 -0.035 0.000 2.096 335 R HA -0.231 4.109 4.340 -0.001 0.000 0.235 335 R C 2.311 178.599 176.300 -0.020 0.000 1.127 335 R CA 1.411 57.497 56.100 -0.023 0.000 0.968 335 R CB -0.329 29.951 30.300 -0.033 0.000 0.861 335 R HN 0.280 nan 8.270 nan 0.000 0.440 336 Q N 0.724 120.503 119.800 -0.034 0.000 2.079 336 Q HA -0.069 4.271 4.340 -0.001 0.000 0.200 336 Q C 1.935 177.926 176.000 -0.015 0.000 0.974 336 Q CA 1.989 57.775 55.803 -0.029 0.000 0.840 336 Q CB -0.232 28.478 28.738 -0.046 0.000 0.898 336 Q HN 0.323 nan 8.270 nan 0.000 0.430 337 A N 0.528 123.340 122.820 -0.013 0.000 1.902 337 A HA -0.188 4.131 4.320 -0.001 0.000 0.217 337 A C 1.983 179.576 177.584 0.014 0.000 1.181 337 A CA 1.679 53.719 52.037 0.005 0.000 0.623 337 A CB -0.451 18.558 19.000 0.015 0.000 0.818 337 A HN 0.393 nan 8.150 nan 0.000 0.443 338 K N -0.787 119.622 120.400 0.014 0.000 2.211 338 K HA 0.018 4.338 4.320 -0.001 0.000 0.203 338 K C -0.096 176.513 176.600 0.015 0.000 1.050 338 K CA 1.005 57.304 56.287 0.020 0.000 0.945 338 K CB -0.096 32.417 32.500 0.023 0.000 0.732 338 K HN 0.682 nan 8.250 nan 0.000 0.451 339 E N 0.000 120.205 120.200 0.008 0.000 2.725 339 E HA 0.000 4.350 4.350 -0.001 0.000 0.291 339 E CA 0.000 56.403 56.400 0.005 0.000 0.976 339 E CB 0.000 29.705 29.700 0.009 0.000 0.812 339 E HN 0.000 nan 8.360 nan 0.000 0.440